A0A077Z1F0_TRITR Loading...

Laminin EGF and FXa inhibition domain containing protein

AlphaFold DB , UniProt , Accession A0A077Z1F0, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 1,602 aa.

>A0A077Z1F0_TRITR|A0A077Z1F0
MRRIPLFAFGFFSLAVAKGEQQLHASTTLTANVYCCRKNICPHEEVEVVTVQEPCIQAYTRYIRRWKPNCDQQKRWCVISEPKYSSTTIYYRTYKTRQRKERHIKYNCCYGWLPVPGEGCTKPNCTSDLCYNGGFCTNDLVSSRLCHCPPGFQGTRCQYGPRVQSGTVRTVCKLTLDVNECLVDNGGCHHDCINTIGTFYCRCWPGFRLDHDAKACIGKSRLNFLSRCMLEAKLRHHMLNTNALFPFCSFQMSTNANLQMAVVNIVVSTAKVASAASAPLASSYIQTAAAVLVSFIAFWQNPIDPCQEKTVKCEHHCLNVNGRAVCQCYKGYQLSYDKVSCSDIDECSLSDRNGCHHQCVNTPGSYFCQCRDGFRLASDKKRCINVDECSNGNGGCDHFCLNTVGSSHCECKTGFFLTADGRTCEDIDECVNNNAGCDHHCSNQPGSYYCICKAGYRLTADHHTCEAVYPDSDLKGNSSKNSYEISLPVNNTEYHLELPQNAAAMHPYSPYRGVGHKEDCPMGRFGLQCQNECKHCLNGGRCNRKQTGCECRAGWTGVICNESCPEGFWGIGCNNLCSCTNGGLCNPVTGECKCLAGYSGESCEIGCPPGYYGPRCDLPCRMHCLNSVCDRTYGYCPCPPGLFGRNCEQPCPVFTYGRNCRHLCKCYRENAIGCDAQTGSCHCKSGYYGQYCKMRCQSGFYGSNCQNQCACEVGVACDPVTGLCEPKCKPGYTGLDCKQPCPTDRYGVNCAKKCTCPPAQLCHPASGLCTCPAGFMGHDCNQNLITCRHVIGVCLVGCPTNRYGPMCAFECACKNASSCNPENGTCTCNPGFYGTACTERCPPGRYGDQCMQLCTCMNGGLCDPENGTCHCAAGWRGSRCEHMCEENTFGENCGRRCSCSLNVKCDHVTGECICPPGFYGESCDEQCSNYTYGAGCLGVCSCKNNATCNPISGKCECAPGWRGWHCDLPCPDGFYGRNCSRVCNCGYDMIDGNEWEVKCHHVTGVCYCPSGWTGPDCRTPCPPDRWGEGCEEVCRCENGGTCDPITGMCTCPAGWFGKRCERECPVGLHGVNCAQHCHCLNNGICDPRTGECRCAPGWMGSACEFRCAFGYYGPSCTGTCQCKAGASCNHVTGKCDCLPGWLGEKCDRKCAQGYYGLNCSEVCQCEHSASCHHITGHCICTSGWRGKRCHRPCLKGYYGVHCAQTCNCPRENNCDHITGQCTCPAGYTGPACSHLCPEGTFGQDCNGRCSCSANSECDAITGQCYCKPGHAGLACRDGCVQGKFGSNCKENCSCQNGATCDPEKGKCQCSAGYMGTLCEVPCPPNRYGVNCVDECHCQNGATCSRTTGQCMCQPGYTGIQCQNVCPENRYGAGCSEKCRCKNGGYCNPVDGTCKCTLGWTGDTCAQECPKGFYGPACSLECRCHNEAYCDRITGCCDCQEGYFGSMCEFRCPEGTYGWYCSKMCNCLNGASCDPKTGQCQCKPGFSGEKCESRCQPNRYGVNCRLECDCGNFSCDSATGQCNCPLGFTGPRCQDVCRSGRYGLNCELSCKCYNGARCNMFTGQCECAAGWLGATCQQEDYSHNIPPTRGDVPNIVSRGQYRY
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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M30.5Very low27.3Very low255 Ų255172.5 Ų172.5100%1.25685%0.847SS**  0-175.60-69175.6178.300109
2R25Very low26.9Very low228 Ų228175.3 Ų175.386%0.8685%0.851SS**  trans-113.1134.3-166.7-79.9178.7168.7175-3.5114.1
3R25.7Very low26.7Very low232 Ų232169.9 Ų169.988%0.87584%0.842SS**  trans66.6169.2152.1-65.2178.7168-174.9-5119.1
4I28.3Very low26.4Very low156 Ų156169 Ų16980%0.884%0.841SS**  trans78.6143.7166-48.7167.7000114.5
5P44.1Very low26.5Very low108 Ų108160 Ų16070%0.70180%0.804SS**  cis-108.6163.4-26.130.7-13.2000111.6
6L25.7Very low26.7Very low157 Ų157156 Ų15682%0.82279%0.79SS**  cis70.5110.349-84.2165.9000116.2
7F28.1Very low26.5Very low211 Ų211149.5 Ų149.593%0.92577%0.766SS**  trans-164.7170.6134-104.6-67.8000110.4
8A24.4Very low26.3Very low74 Ų74152.1 Ų152.161%0.61277%0.771SS**  trans-143-172.8-164.400000113.9
9F25.2Very low26.2Very low212 Ų212147.3 Ų147.393%0.9376%0.763SS**  trans71.6153.4-176-49.7-85.1000115.1
10G22.6Very low26Very low62 Ų62149.7 Ų149.764%0.63977%0.77SS**  cis159.7116.4-13.200000115
11F20.5Very low25.8Very low203 Ų203151.1 Ų151.189%0.8977%0.773SS**  trans55.7125.7162.8-70.8-90.9000122.3
12F23.2Very low25.3Very low205 Ų205147.2 Ų147.290%0.89975%0.752SS**  157.7169.8127.1-98-82.6000113.1
13S23.7Very low25.1Very low106 Ų106144 Ų14474%0.74175%0.751SS**  trans-142.1152.6-160.7-440000114.6
14L23.2Very low25Very low157 Ų157141 Ų14182%0.82275%0.747SS**  trans167.2142.5137.2-94.9159.2000117.7
15A28Very low24.6Very low34 Ų34137.8 Ų137.828%0.28174%0.743SS.*  trans81.6-175.5142.200000124.4N240 T241A15-N240 CarbonylContact C-O 3.32Å; A15-N240 WeakPolarHBondContact CA-O 3.03Å; A15-N240 HydrophobicContact CB-CB 3.97Å; A15-N240 WeakPolarHBondContact CB-O 3.47Å; A15-T241 CarbonylContact O-C 3.55Å
16V28.5Very low23.5Very low96 Ų96137.9 Ų137.958%0.58275%0.747SS**  trans-146.1157.1-145.7172.50000115.1N240 T241V16-N240 PolarHBondContact N-O 3.49Å; V16-N240 VanDerWaalsContact N-O 3.15Å; V16-N240 CarbonylContact O-C 3.5Å; V16-N240 PolarHBondContact O-N 2.81Å; V16-T241 PolarHBondContact O-N 3.17Å
17A24.6Very low23.4Very low46 Ų46137.4 Ų137.438%0.3875%0.751SS.*  trans-161.6135.3160.500000117.1
18K22.4Very low23.2Very low196 Ų196133.7 Ų133.785%0.85275%0.746SS**  trans39155.1148.7-59.1-179.6177.6-176.40122.5
19G24.7Very low23.4Very low60 Ų60137.9 Ų137.962%0.61976%0.757SS**  cis169.1132.8-4.700000110.4
20E21.9Very low23.4Very low196 Ų196134.6 Ų134.692%0.91675%0.754SS**  91.911791-76.3-167.8135.600118.7
21Q22.2Very low23.5Very low179 Ų179136.1 Ų136.184%0.83676%0.761SS**  trans164.3118.7148.2-94.8174.66.100110.8
22Q19.5Very low24Very low174 Ų174134.3 Ų134.381%0.81376%0.76SS**  85.3120.682.1-79.8-169.7-1000117.6
23L20.9Very low24.5Very low160 Ų160129.2 Ų129.284%0.83875%0.746SS**  159.4170.3123.7-142.366.7000114.9
24H22.7Very low25Very low168 Ų168132.2 Ų132.278%0.77874%0.742SS**  trans-78.7161.7-174.2-61-107.9000114.1
25A20.3Very low26Very low89 Ų89128.5 Ų128.574%0.73673%0.729SS**  cis82.1138.823.500000116.2
26S21.5Very low26.8Very low111 Ų111132.6 Ų132.678%0.77675%0.753SS**  cis-173.3144.4-11.849.30000112
27T22.6Very low28Very low147 Ų147130.1 Ų130.190%0.90273%0.734SS**  trans-148.9179.8175.6-8.80000114.5
28T24.8Very low29.7Very low133 Ų133135.3 Ų135.382%0.81675%0.748SS**  trans-111.7168.8-142.3-240000118.2
29L28.8Very low31.8Very low161 Ų161128.4 Ų128.484%0.84372%0.72SS**  trans-88.3154.8179.9-63.574.7000114.7
30T25Very low33.6Very low144 Ų144127.6 Ų127.688%0.88370%0.701SS**  trans-148.4115.9155.853.80000112.4
31A24.7Very low35.7Very low94 Ų94120.3 Ų120.378%0.77767%0.672SS**  trans164.477150.600000113.3
32N30.4Very low37.7Very low164 Ų164115.7 Ų115.788%0.87766%0.657SS**  trans-162.734.9159.5-119-24.9000113.4
33V33.4Very low39.4Very low98 Ų98112.8 Ų112.859%0.59464%0.643SS**  trans-110.474.4-166.8-169.30000111.1R37V33-R37 VanDerWaalsContact O-CZ 3.3Å; V33-R37 PolarHBondContact O-NE 3.37Å; V33-R37 PolarHBondContact O-NH2 3.06Å
34Y35.9Very low41Very low170 Ų170110.7 Ų110.767%0.66763%0.629SS**SBendtrans-133.5-33.9169.9-84.9-76.3000114.7C36 I40Y34-C36 PolarHBondContact O-N 3.01Å; Y34-I40 WeakPolarHBondContact O-CD1 3.5Å
35C43.7Very low42.2Very low79 Ų79107.3 Ų107.353%0.53461%0.614SS.*THydrogen-bonded Turntrans-62.4-44.2178.2-177.30000112.6R37C35-R37 PolarHBondContact O-N 3.17Å; C35-R37 VanDerWaalsContact O-N 3.12Å
36C45.5Very low43.7Very low119 Ų119107.1 Ų107.180%0.80460%0.603SS**THydrogen-bonded Turntrans-83.123.2-175-48.60000114.7Y34Y34-C36 PolarHBondContact O-N 3.01Å
37R52.9Low45.1Very low45 Ų45107.3 Ų107.317%0.1759%0.592CS.*SBendtrans-93.3142.2177.9-65.7179.4-175.7-114.4-6110.6V33 C35 I40 G117V33-R37 VanDerWaalsContact O-CZ 3.3Å; V33-R37 PolarHBondContact O-NE 3.37Å; V33-R37 PolarHBondContact O-NH2 3.06Å; C35-R37 PolarHBondContact O-N 3.17Å; C35-R37 VanDerWaalsContact O-N 3.12Å; R37-I40 HydrophobicContact CB-CD1 3.8Å; R37-G117 PolarHBondContact NH1-O 3.37Å
38K60.4Low46.5Very low154 Ų154103.7 Ų103.767%0.6757%0.569SS**THydrogen-bonded Turntrans-57.2143.6-177.5-73.2-177.6176.1178.20112.1I40 C120 T121K38-I40 PolarHBondContact O-N 2.04Å; K38-C120 VanDerWaalsContact O-CB 3.31Å; K38-C120 WeakPolarHBondContact O-CB 3.48Å; K38-C120 PolarHBondContact O-N 2.03Å; K38-T121 HydrophobicContact CB-CG2 4.3Å; K38-T121 HydrophobicContact CD-CG2 4.42Å
39N65.8Low47.8Very low51 Ų5199.5 Ų99.527%0.27354%0.543SS..THydrogen-bonded Turntrans54.442.1173.9-45.1-49.3000115.1C108 C109 W112 C120N39-C108 CarbonylContact O-C 3.49Å; N39-C108 WeakPolarHBondContact O-CA 3.5Å; N39-C109 HydrophobicContact CB-CB 4.41Å; N39-C109 PolarHBondContact O-N 3.09Å; N39-C109 PolarHBondContact O-SG 2.94Å; N39-W112 HydrophobicContact CB-CB 3.95Å; N39-W112 HydrophobicContact CB-CD2 3.88Å; N39-W112 HydrophobicContact CB-CG 3.58Å; N39-W112 WeakPolarHBondContact ND2-CZ3 3.29Å; N39-C120 HydrophobicContact CB-CB 3.99Å; N39-C120 WeakPolarHBondContact CB-O 3.35Å; N39-C120 PolarHBondContact ND2-O 3.18Å; N39-C120 WeakPolarHBondContact O-CB 3.07Å
40I62.3Low48.7Very low43 Ų4395.7 Ų95.722%0.22153%0.527CS..EExtended strand (participates in β ladder)trans-101.3128.5166.7-67.9-177.8000109.1Y34 R37 K38 Y106 N107 C120Y34-I40 WeakPolarHBondContact O-CD1 3.5Å; R37-I40 HydrophobicContact CB-CD1 3.8Å; K38-I40 PolarHBondContact O-N 2.04Å; I40-Y106 HydrophobicContact CG2-CD1 4.19Å; I40-Y106 HydrophobicContact CG2-CG 4.43Å; I40-N107 CarbonylContact C-O 3.54Å; I40-N107 WeakPolarHBondContact CA-O 3.23Å; I40-C120 VanDerWaalsContact CG1-SG 3.57Å
41C67.6Low49.8Very low44 Ų4490.8 Ų90.830%0.29750%0.497SS..EExtended strand (participates in β ladder)trans-117.6143.1-177.8-80.20000110.9N107 C109C41-N107 PolarHBondContact N-O 3.21Å; C41-N107 PolarHBondContact O-N 2.84Å; C41-N107 VanDerWaalsContact O-N 3.07Å; C41-C109 HydrophobicContact CB-CB 3.98Å; C41-C109 WeakPolarHBondContact CB-SG 3.5Å; C41-C109 PolarHBondContact N-SG 3.08Å; C41-C109 VanDerWaalsContact N-SG 3.36Å; C41-C109 WeakPolarHBondContact SG-CB 3Å; C41-C109 CovalentContact SG-SG 2.04Å; C41-C109 PolarHBondContact SG-SG 3.09Å
42P62.5Low50.7Low82 Ų8292.3 Ų92.353%0.53249%0.488SS..EExtended strand (participates in β ladder)trans-71.3138.8169.329.6-33000111.4I104 K105 Y106P42-I104 HydrophobicContact CB-CG2 3.42Å; P42-I104 VanDerWaalsContact CB-CG2 3.42Å; P42-K105 CarbonylContact C-O 3.3Å; P42-K105 WeakPolarHBondContact CA-O 3.47Å; P42-Y106 HydrophobicContact CB-CD1 4.36Å; P42-Y106 HydrophobicContact CB-CE1 4.09Å
43H56.3Low51.4Low113 Ų11386.6 Ų86.652%0.52346%0.456SS..EExtended strand (participates in β ladder)trans-123.4140.3166.8-97.8-100.2000109.1K105H43-K105 PolarHBondContact N-O 3.21Å; H43-K105 PolarHBondContact O-N 2.79Å
44E53.7Low51.8Low115 Ų11585.5 Ų85.554%0.53745%0.451SS..EExtended strand (participates in β ladder)trans-81.9127.6169.9-68.3-170.7-174.800110.7R102 H103E44-R102 WeakPolarHBondContact OE2-CD 3.05Å; E44-R102 IonicContact OE2-CZ 2.69Å; E44-R102 IonicContact OE2-NE 3.06Å; E44-R102 IonicContact OE2-NH1 3.27Å; E44-R102 PolarHBondContact OE2-NH1 2.04Å; E44-H103 WeakPolarHBondContact CA-O 3.4Å
45E48.2Very low52.7Low97 Ų9777.6 Ų77.645%0.45342%0.42SS..EExtended strand (participates in β ladder)trans-112.5150.6160.5-77.6178.3173.900109.1H103 K105E45-H103 PolarHBondContact N-O 3.14Å; E45-H103 PolarHBondContact O-N 2.91Å; E45-K105 VanDerWaalsContact CD-CD 3.46Å; E45-K105 HydrophobicContact CG-CD 4.43Å; E45-K105 IonicContact OE1-NZ 2.67Å; E45-K105 PolarHBondContact OE1-NZ 3.41Å; E45-K105 WeakPolarHBondContact OE2-CD 3.38Å; E45-K105 WeakPolarHBondContact OE2-CE 3.35Å; E45-K105 IonicContact OE2-NZ 3.32Å; E45-K105 PolarHBondContact OE2-NZ 3.32Å
46V51.6Low53Low85 Ų8577.7 Ų77.752%0.51542%0.415SS..EExtended strand (participates in β ladder)trans-113.2114.9-177.2-173.90000109.2K100 E101 R102V46-K100 HydrophobicContact CG1-CB 3.94Å; V46-K100 HydrophobicContact CG1-CD 4.42Å; V46-K100 HydrophobicContact CG1-CG 4.44Å; V46-E101 WeakPolarHBondContact CA-O 3.04Å; V46-R102 HydrophobicContact CG2-CG 4.36Å
47E51.2Low53.4Low116 Ų11672.9 Ų72.954%0.54238%0.38SS..EExtended strand (participates in β ladder)trans-102.3153.7179.9-171.8162.8-174.400111.2K100 E101E47-K100 WeakPolarHBondContact O-CA 3.27Å; E47-E101 PolarHBondContact N-O 2.93Å; E47-E101 PolarHBondContact O-N 2.86Å
48V51.4Low53.3Low71 Ų7171.8 Ų71.843%0.4338%0.381SS..EExtended strand (participates in β ladder)trans-107.185.2-178.2-172.20000109.4Q98 R99 K100V48-Q98 HydrophobicContact CG1-CB 3.7Å; V48-Q98 HydrophobicContact CG1-CG 3.92Å; V48-R99 CarbonylContact C-O 3.54Å; V48-K100 HydrophobicContact CG2-CG 4.41Å
49V53.3Low52.5Low44 Ų4469.5 Ų69.527%0.26737%0.369SS..EExtended strand (participates in β ladder)trans-77.8138.7-179.1-176.50000110V51 R99 E101V49-V51 HydrophobicContact CG1-CG2 4.28Å; V49-R99 PolarHBondContact N-O 3.06Å; V49-R99 PolarHBondContact O-N 3.11Å; V49-E101 HydrophobicContact CB-CG 4.45Å; V49-E101 HydrophobicContact CG2-CB 4.13Å; V49-E101 HydrophobicContact CG2-CG 4.2Å
50T47.3Very low51.6Low81 Ų8169 Ų6950%0.49737%0.368SS..EExtended strand (participates in β ladder)trans-96.5114.8176.2-56.90000109.9T96T50-T96 HydrophobicContact CG2-CG2 3.98Å
51V46.9Very low50.8Low41 Ų4173.8 Ų73.825%0.24838%0.383CS..EExtended strand (participates in β ladder)trans-108.6140.9-175.5-179.10000109.6V49 E53 T96 R97 R99V49-V51 HydrophobicContact CG1-CG2 4.28Å; V51-E53 HydrophobicContact CG1-CG 4.42Å; V51-T96 CarbonylContact O-C 3.59Å; V51-T96 WeakPolarHBondContact O-CA 3.41Å; V51-R97 PolarHBondContact N-O 3.14Å; V51-R97 PolarHBondContact O-N 3.23Å; V51-R99 HydrophobicContact CG2-CB 4.08Å
52Q43.8Very low50Low126 Ų12678.3 Ų78.359%0.58939%0.394SS*.EExtended strand (participates in β ladder)trans-93.3129.8169.9-79.2-168.9-6.800111.6K95 T96Q52-K95 WeakPolarHBondContact CA-O 3.4Å; Q52-T96 HydrophobicContact CG-CG2 3.61Å
53E46.2Very low49Very low45 Ų4578 Ų7821%0.2139%0.387CS..EExtended strand (participates in β ladder)trans-121.8138-179.4-64177.2141.700110.4V51 C55 Y94 K95 W1458V51-E53 HydrophobicContact CG1-CG 4.42Å; E53-C55 PolarHBondContact O-N 2.83Å; E53-Y94 WeakPolarHBondContact O-CA 3.07Å; E53-K95 PolarHBondContact N-O 3.35Å; E53-K95 PolarHBondContact O-N 3.41Å; E53-W1458 WeakPolarHBondContact OE1-CZ3 3.09Å; E53-W1458 WeakPolarHBondContact OE2-CH2 3.44Å
54P41.8Very low48.8Very low75 Ų7580 Ų8049%0.48739%0.39SS..EExtended strand (participates in β ladder)trans-73.7117.1-177.328.3-33.5000112.1R92 T93 Y94P54-R92 HydrophobicContact CB-CG 3.95Å; P54-T93 CarbonylContact C-O 3.56Å; P54-T93 WeakPolarHBondContact CA-O 3.06Å; P54-Y94 HydrophobicContact CB-CD1 4.01Å; P54-Y94 HydrophobicContact CB-CE1 3.76Å
55C55.3Low48.4Very low4 Ų484.4 Ų84.43%0.02740%0.402CS..EExtended strand (participates in β ladder)trans-82.1145.4163.4-178.30000110.3E53 R92 T93 C1435E53-C55 PolarHBondContact O-N 2.83Å; C55-R92 VanDerWaalsContact O-CA 3.29Å; C55-R92 WeakPolarHBondContact O-CA 3.1Å; C55-T93 PolarHBondContact N-O 3.32Å; C55-T93 PolarHBondContact O-N 2.03Å; C55-T93 VanDerWaalsContact O-O 3.11Å; C55-C1435 HydrophobicContact CB-CB 4.14Å; C55-C1435 WeakPolarHBondContact CB-SG 3.02Å; C55-C1435 WeakPolarHBondContact SG-CB 3.31Å; C55-C1435 CovalentContact SG-SG 2.03Å; C55-C1435 PolarHBondContact SG-SG 3.4Å
56I49.9Very low48.2Very low81 Ų8187.6 Ų87.642%0.41541%0.41SS..EExtended strand (participates in β ladder)trans-117.9111.3169.8-61.1172000107.9Y90I56-Y90 HydrophobicContact CG2-CD1 4.45Å
57Q53Low47.9Very low18 Ų1890.3 Ų90.38%0.08442%0.415CS..EExtended strand (participates in β ladder)trans-97.5155.1-178-63.3172.7-92.600110.9Y90 Y91 T93 T1433Q57-Y90 VanDerWaalsContact O-CA 3.27Å; Q57-Y90 WeakPolarHBondContact O-CA 3.32Å; Q57-Y91 HydrophobicContact CB-CD1 3.99Å; Q57-Y91 HydrophobicContact CB-CE1 3.54Å; Q57-Y91 HydrophobicContact CB-CE2 4.4Å; Q57-Y91 PolarHBondContact N-O 3.19Å; Q57-Y91 PolarHBondContact NE2-OH 2.03Å; Q57-Y91 VanDerWaalsContact NE2-OH 3.09Å; Q57-Y91 PolarHBondContact O-N 3.5Å; Q57-Y91 VanDerWaalsContact OE1-CE2 3.23Å; Q57-T93 PolarHBondContact OE1-OG1 2.93Å; Q57-T1433 PolarHBondContact NE2-O 2.88Å
58A50.2Low47.5Very low21 Ų2188 Ų8817%0.17441%0.41CS..EExtended strand (participates in β ladder)trans-120.2108.2175.400000110.1T88 Y90 M1446A58-T88 HydrophobicContact CB-CG2 3.97Å; A58-Y90 HydrophobicContact CB-CD1 3.77Å; A58-Y90 HydrophobicContact CB-CE1 3.5Å; A58-M1446 HydrophobicContact CB-CE 4.38Å
59Y45.2Very low47.6Very low107 Ų10790.9 Ų90.942%0.4242%0.423SS..EExtended strand (participates in β ladder)trans-97.4105.9177.5177.4-108.4000111.1R61 T88 I89Y59-R61 HydrophobicContact CD1-CB 4.28Å; Y59-R61 HydrophobicContact CE1-CB 3.72Å; Y59-R61 HydrophobicContact CE1-CG 4.07Å; Y59-R61 PolarHBondContact O-N 2.9Å; Y59-T88 WeakPolarHBondContact O-CA 3.42Å; Y59-I89 PolarHBondContact N-O 2.84Å; Y59-I89 PolarHBondContact O-N 2.71Å
60T45.6Very low47.7Very low41 Ų4191.7 Ų91.725%0.25243%0.43SS..EExtended strand (participates in β ladder)trans-85.1103.1174.9-48.70000110.3Y62T60-Y62 HydrophobicContact CG2-CD2 4.31Å; T60-Y62 HydrophobicContact CG2-CE1 3.95Å; T60-Y62 HydrophobicContact CG2-CE2 3.69Å; T60-Y62 VanDerWaalsContact CG2-CZ 3.49Å; T60-Y62 VanDerWaalsContact O-CD2 3.28Å; T60-Y62 WeakPolarHBondContact O-CD2 3.32Å; T60-Y62 WeakPolarHBondContact O-CE2 3.07Å; T60-Y62 PolarHBondContact O-N 2.87Å
61R45.8Very low47.6Very low142 Ų14294.8 Ų94.854%0.53644%0.443SS..EExtended strand (participates in β ladder)trans-81.9107.8175.9-166.9179.8-176.9-176.50.8110.2Y59 I63 T87Y59-R61 HydrophobicContact CD1-CB 4.28Å; Y59-R61 HydrophobicContact CE1-CB 3.72Å; Y59-R61 HydrophobicContact CE1-CG 4.07Å; Y59-R61 PolarHBondContact O-N 2.9Å; R61-I63 HydrophobicContact CG-CG1 4.15Å; R61-T87 PolarHBondContact N-O 2.99Å; R61-T87 PolarHBondContact O-N 3.33Å
62Y49.8Very low47.7Very low139 Ų139101.8 Ų101.855%0.54547%0.473SS..EExtended strand (participates in β ladder)trans-85.5107.1172.5-60.7-85.1000110.4T60 Y84T60-Y62 HydrophobicContact CG2-CD2 4.31Å; T60-Y62 HydrophobicContact CG2-CE1 3.95Å; T60-Y62 HydrophobicContact CG2-CE2 3.69Å; T60-Y62 VanDerWaalsContact CG2-CZ 3.49Å; T60-Y62 VanDerWaalsContact O-CD2 3.28Å; T60-Y62 WeakPolarHBondContact O-CD2 3.32Å; T60-Y62 WeakPolarHBondContact O-CE2 3.07Å; T60-Y62 PolarHBondContact O-N 2.87Å; Y62-Y84 HydrophobicContact CD1-CG 4.36Å
63I42.7Very low47.8Very low75 Ų75104.8 Ų104.839%0.38549%0.488SS..EExtended strand (participates in β ladder)trans-91.8128.1179.1-57.2179.2000109.3R61 S85R61-I63 HydrophobicContact CG-CG1 4.15Å; I63-S85 PolarHBondContact N-O 3.17Å; I63-S85 PolarHBondContact O-N 2.88Å; I63-S85 PolarHBondContact O-OG 2.88Å
64R51Low47.4Very low155 Ų155111 Ų11159%0.58551%0.514SS*.PPolyproline II helixtrans-81.2121.2172-76.5-172.7-93.2-129.11.3109.9Y84R64-Y84 HydrophobicContact CG-CD1 4.02Å; R64-Y84 HydrophobicContact CG-CE1 3.61Å
65R47.1Very low47.7Very low209 Ų209117.1 Ų117.179%0.78953%0.527SS*.PPolyproline II helixtrans-73.8141.5167.6-70.3-171.6176.8-159.1-0.2109.8
66W43.7Very low47Very low164 Ų164124.1 Ų124.162%0.62155%0.553SS**  trans-107.2143.8172.4-64.179.9000109W76 V78W66-W76 HydrophobicContact CB-CE3 4.17Å; W66-W76 HydrophobicContact CB-CZ3 4.32Å; W66-W76 HydrophobicContact CE3-CB 4.19Å; W66-W76 HydrophobicContact CZ3-CB 4.38Å; W66-V78 HydrophobicContact CD2-CG2 4.3Å; W66-V78 HydrophobicContact CE3-CG2 3.9Å; W66-V78 HydrophobicContact CH2-CG2 3.94Å; W66-V78 HydrophobicContact CZ2-CG2 4.31Å; W66-V78 HydrophobicContact CZ3-CG2 3.72Å
67K44.1Very low47Very low142 Ų142122.6 Ų122.662%0.61755%0.549SS*.EExtended strand (participates in β ladder)trans-125.4135.9171.1-163176.2-177.7-178.30108.9
68P43.5Very low46.8Very low66 Ų66125 Ų12543%0.42957%0.565SS.*EExtended strand (participates in β ladder)trans-77.6159.517731.6-34.9000111.7R75 W76P68-R75 WeakPolarHBondContact CA-O 2.99Å; P68-W76 HydrophobicContact CB-CE3 4.11Å; P68-W76 HydrophobicContact CB-CH2 4.11Å; P68-W76 HydrophobicContact CB-CZ3 3.86Å; P68-W76 HydrophobicContact CG-CZ3 4.28Å
69N54.5Low46.6Very low132 Ų132130 Ų13071%0.70659%0.587SS**  trans55.962.6168.8-60.4-9000115.5R75N69-R75 PolarHBondContact N-O 2.84Å; N69-R75 VanDerWaalsContact N-O 3.12Å
70C54Low46.5Very low62 Ų62130.8 Ų130.842%0.41961%0.609SS.*SBendtrans-110.4106.2157.3-45.10000109.2C77C70-C77 VanDerWaalsContact CB-SG 3.55Å
71D45.1Very low46.2Very low145 Ų145136.1 Ų136.178%0.77563%0.631SS**SBendtrans64.4152.5-177.5-129.6-35.5000118.6Q73D71-Q73 PolarHBondContact O-N 2.84Å; D71-Q73 VanDerWaalsContact O-N 3.1Å
72Q49.1Very low46Very low188 Ų188134.2 Ų134.288%0.87964%0.637SS**THydrogen-bonded Turntrans-80.40.1-140.2-65.2-164.3-2.300117.4
73Q45.5Very low45.3Very low190 Ų190137.3 Ų137.389%0.88865%0.653SS**THydrogen-bonded Turntrans-118.2-8.5-173.1-66-163.41.900117.1D71D71-Q73 PolarHBondContact O-N 2.84Å; D71-Q73 VanDerWaalsContact O-N 3.1Å
74K39.3Very low45.2Very low176 Ų176139.1 Ų139.177%0.76566%0.656SS**  trans-140.9129.1169.4-69.2-173.1-179.6173.90111.5W76K74-W76 PolarHBondContact O-N 3.45Å; K74-W76 VanDerWaalsContact O-N 3.1Å
75R46.7Very low44.7Very low203 Ų203134 Ų13477%0.76664%0.644SS**SBendtrans-63.6-17.9-169.2-70.3-176.9176.2176.1-1.5116P68 N69P68-R75 WeakPolarHBondContact CA-O 2.99Å; N69-R75 PolarHBondContact N-O 2.84Å; N69-R75 VanDerWaalsContact N-O 3.12Å
76W41Very low44.3Very low150 Ų150127.4 Ų127.457%0.56863%0.63SS**EExtended strand (participates in β ladder)trans-144.1138.2-173.7-58.899.5000111.1W66 P68 K74W66-W76 HydrophobicContact CB-CE3 4.17Å; W66-W76 HydrophobicContact CB-CZ3 4.32Å; W66-W76 HydrophobicContact CE3-CB 4.19Å; W66-W76 HydrophobicContact CZ3-CB 4.38Å; P68-W76 HydrophobicContact CB-CE3 4.11Å; P68-W76 HydrophobicContact CB-CH2 4.11Å; P68-W76 HydrophobicContact CB-CZ3 3.86Å; P68-W76 HydrophobicContact CG-CZ3 4.28Å; K74-W76 PolarHBondContact O-N 3.45Å; K74-W76 VanDerWaalsContact O-N 3.1Å
77C50.8Low44.1Very low49 Ų49123.4 Ų123.433%0.33162%0.624SS.*EExtended strand (participates in β ladder)trans-151166.5174.653.60000110.6C70C70-C77 VanDerWaalsContact CB-SG 3.55Å
78V47.9Very low44Very low70 Ų70119.6 Ų119.642%0.42461%0.612SS.*  trans-114.6127.9-177.3-179.10000108.3W66W66-V78 HydrophobicContact CD2-CG2 4.3Å; W66-V78 HydrophobicContact CE3-CG2 3.9Å; W66-V78 HydrophobicContact CH2-CG2 3.94Å; W66-V78 HydrophobicContact CZ2-CG2 4.31Å; W66-V78 HydrophobicContact CZ3-CG2 3.72Å
79I46.2Very low44.1Very low124 Ų124120.6 Ų120.664%0.63661%0.613SS**  trans-68.9136.2178-59.4172.9000108.8E81I79-E81 VanDerWaalsContact C-N 3.27Å; I79-E81 PolarHBondContact O-N 3.42Å
80S44.1Very low43.5Very low124 Ų124120.6 Ų120.687%0.86760%0.604SS**SBendtrans-80.35.2-170.948.30000115.5
81E39.2Very low43.2Very low154 Ų154122.5 Ų122.572%0.7260%0.603SS**SBendtrans-120.8144.5179.2-70.7-167.8-171.200113.1I79 K83I79-E81 VanDerWaalsContact C-N 3.27Å; I79-E81 PolarHBondContact O-N 3.42Å; E81-K83 PolarHBondContact O-N 2.86Å
82P40.9Very low43.4Very low102 Ų102121.3 Ų121.366%0.66259%0.588SS**  trans-8966.9-149.635.8-39.5000115.7Y84P82-Y84 VanDerWaalsContact C-N 3.34Å; P82-Y84 HydrophobicContact CB-CD2 3.79Å; P82-Y84 HydrophobicContact CB-CE2 3.59Å; P82-Y84 PolarHBondContact O-N 3.4Å
83K35.5Very low43.5Very low203 Ų203114.3 Ų114.388%0.88356%0.558SS**  trans-85.671.4163.6-71.3-168.9178.5-177.90111.8E81E81-K83 PolarHBondContact O-N 2.86Å
84Y40Very low44Very low113 Ų113111.3 Ų111.344%0.44354%0.539SS..PPolyproline II helixtrans-81140.8172.7-65.3-82.6000111.9Y62 R64 P82Y62-Y84 HydrophobicContact CD1-CG 4.36Å; R64-Y84 HydrophobicContact CG-CD1 4.02Å; R64-Y84 HydrophobicContact CG-CE1 3.61Å; P82-Y84 VanDerWaalsContact C-N 3.34Å; P82-Y84 HydrophobicContact CB-CD2 3.79Å; P82-Y84 HydrophobicContact CB-CE2 3.59Å; P82-Y84 PolarHBondContact O-N 3.4Å
85S40Very low44.7Very low47 Ų47105.1 Ų105.133%0.32951%0.513SS..EExtended strand (participates in β ladder)trans-92.1121.4163.555.10000110I63I63-S85 PolarHBondContact N-O 3.17Å; I63-S85 PolarHBondContact O-N 2.88Å; I63-S85 PolarHBondContact O-OG 2.88Å
86S40.3Very low44.9Very low71 Ų7199.9 Ų99.950%0.49750%0.503SS..EExtended strand (participates in β ladder)trans-103.7121.9-176.4530000112.7
87T38Very low45.3Very low80 Ų8098.2 Ų98.249%0.49150%0.497SS..EExtended strand (participates in β ladder)trans-114.5118.6171.6-52.70000109.9R61R61-T87 PolarHBondContact N-O 2.99Å; R61-T87 PolarHBondContact O-N 3.33Å
88T43.2Very low45Very low62 Ų62102.4 Ų102.438%0.3851%0.512SS..EExtended strand (participates in β ladder)trans-93.7115.2-177.9-50.80000111.2A58 Y59 Y90A58-T88 HydrophobicContact CB-CG2 3.97Å; Y59-T88 WeakPolarHBondContact O-CA 3.42Å; T88-Y90 HydrophobicContact CG2-CE2 4.02Å
89I44.1Very low44.8Very low88 Ų88105.7 Ų105.745%0.45152%0.517SS..EExtended strand (participates in β ladder)trans-106.2123.7179.3-56.4175.1000108.5Y59Y59-I89 PolarHBondContact N-O 2.84Å; Y59-I89 PolarHBondContact O-N 2.71Å
90Y43Very low45.1Very low132 Ų132107.5 Ų107.552%0.51852%0.52SS..EExtended strand (participates in β ladder)trans-91.8136.9174.9-64.1-88.7000110.7I56 Q57 A58 T88I56-Y90 HydrophobicContact CG2-CD1 4.45Å; Q57-Y90 VanDerWaalsContact O-CA 3.27Å; Q57-Y90 WeakPolarHBondContact O-CA 3.32Å; A58-Y90 HydrophobicContact CB-CD1 3.77Å; A58-Y90 HydrophobicContact CB-CE1 3.5Å; T88-Y90 HydrophobicContact CG2-CE2 4.02Å
91Y48.2Very low45.1Very low102 Ų102104.6 Ų104.640%0.449%0.492SS..EExtended strand (participates in β ladder)trans-145.4149.7178.167.2-70000111.3Q57 T93Q57-Y91 HydrophobicContact CB-CD1 3.99Å; Q57-Y91 HydrophobicContact CB-CE1 3.54Å; Q57-Y91 HydrophobicContact CB-CE2 4.4Å; Q57-Y91 PolarHBondContact N-O 3.19Å; Q57-Y91 PolarHBondContact NE2-OH 2.03Å; Q57-Y91 VanDerWaalsContact NE2-OH 3.09Å; Q57-Y91 PolarHBondContact O-N 3.5Å; Q57-Y91 VanDerWaalsContact OE1-CE2 3.23Å; Y91-T93 HydrophobicContact CD2-CG2 4.06Å; Y91-T93 HydrophobicContact CE2-CG2 3.92Å
92R48.9Very low45.5Very low119 Ų119105.7 Ų105.745%0.44949%0.49SS..EExtended strand (participates in β ladder)trans-96.8131.1-179.1-179.5-177.9-78.4164.8-1.1110.6P54 C55 Y94P54-R92 HydrophobicContact CB-CG 3.95Å; C55-R92 VanDerWaalsContact O-CA 3.29Å; C55-R92 WeakPolarHBondContact O-CA 3.1Å; R92-Y94 WeakPolarHBondContact CD-OH 3.41Å; R92-Y94 HydrophobicContact CG-CE2 4.43Å
93T50.6Low45.8Very low41 Ų41105.1 Ų105.125%0.25248%0.478SS..EExtended strand (participates in β ladder)trans-125.6-178166.152.80000109.2P54 C55 Q57 Y91P54-T93 CarbonylContact C-O 3.56Å; P54-T93 WeakPolarHBondContact CA-O 3.06Å; C55-T93 PolarHBondContact N-O 3.32Å; C55-T93 PolarHBondContact O-N 2.03Å; C55-T93 VanDerWaalsContact O-O 3.11Å; Q57-T93 PolarHBondContact OE1-OG1 2.93Å; Y91-T93 HydrophobicContact CD2-CG2 4.06Å; Y91-T93 HydrophobicContact CE2-CG2 3.92Å
94Y56.8Low46.7Very low127 Ų127100.3 Ų100.350%0.49846%0.461SS..EExtended strand (participates in β ladder)trans-131.4135.9-177.5-63-90.9000110.7E53 P54 R92E53-Y94 WeakPolarHBondContact O-CA 3.07Å; P54-Y94 HydrophobicContact CB-CD1 4.01Å; P54-Y94 HydrophobicContact CB-CE1 3.76Å; R92-Y94 WeakPolarHBondContact CD-OH 3.41Å; R92-Y94 HydrophobicContact CG-CE2 4.43Å
95K52.5Low47.6Very low47 Ų4799.2 Ų99.220%0.20446%0.459CS..EExtended strand (participates in β ladder)trans-111.6140.5173.470.9-178.6-174-176.90110.5Q52 E53 D1437Q52-K95 WeakPolarHBondContact CA-O 3.4Å; E53-K95 PolarHBondContact N-O 3.35Å; E53-K95 PolarHBondContact O-N 3.41Å; K95-D1437 IonicContact NZ-OD1 2.72Å; K95-D1437 PolarHBondContact NZ-OD1 2.97Å
96T51.2Low48.7Very low92 Ų92103.9 Ų103.956%0.56447%0.47SS*.EExtended strand (participates in β ladder)trans-84.8122.7171.144.90000110.7T50 V51 Q52T50-T96 HydrophobicContact CG2-CG2 3.98Å; V51-T96 CarbonylContact O-C 3.59Å; V51-T96 WeakPolarHBondContact O-CA 3.41Å; Q52-T96 HydrophobicContact CG-CG2 3.61Å
97R49.1Very low50Low115 Ų115104.2 Ų104.243%0.43447%0.466SS..EExtended strand (participates in β ladder)trans-118.8139.5172.3-142.2179.7-162.8-80.64.7109.5V51 D1437V51-R97 PolarHBondContact N-O 3.14Å; V51-R97 PolarHBondContact O-N 3.23Å; R97-D1437 IonicContact CZ-OD2 3.16Å; R97-D1437 IonicContact NE-OD1 3.27Å; R97-D1437 IonicContact NE-OD2 3.5Å; R97-D1437 PolarHBondContact NE-OD2 3.2Å; R97-D1437 IonicContact NH2-OD2 3.62Å; R97-D1437 PolarHBondContact NH2-OD2 2.91Å
98Q44.7Very low51.8Low138 Ų138102.1 Ų102.165%0.64545%0.454SS*.EExtended strand (participates in β ladder)trans-81.6122.1173.5-81-174.8-6.900110.3V48V48-Q98 HydrophobicContact CG1-CB 3.7Å; V48-Q98 HydrophobicContact CG1-CG 3.92Å
99R44.9Very low52.9Low139 Ų139100.2 Ų100.253%0.52544%0.443SS..EExtended strand (participates in β ladder)trans-115.9136.3-179.7179.4177.3169.4-159.9-14109V48 V49 V51 E101V48-R99 CarbonylContact C-O 3.54Å; V49-R99 PolarHBondContact N-O 3.06Å; V49-R99 PolarHBondContact O-N 3.11Å; V51-R99 HydrophobicContact CG2-CB 4.08Å; R99-E101 HydrophobicContact CG-CG 4.27Å; R99-E101 IonicContact CZ-OE1 2.7Å; R99-E101 IonicContact NE-OE1 3.41Å; R99-E101 PolarHBondContact NE-OE1 3.02Å; R99-E101 IonicContact NH1-OE1 3.29Å; R99-E101 PolarHBondContact NH1-OE1 3.32Å; R99-E101 IonicContact NH2-OE1 3.27Å; R99-E101 PolarHBondContact NH2-OE1 3.46Å
100K52.2Low54.4Low162 Ų162103.2 Ų103.270%0.70445%0.45SS*.EExtended strand (participates in β ladder)trans-85.5116.8175-65.8-175.1-179.4-177.30109.4V46 E47 V48V46-K100 HydrophobicContact CG1-CB 3.94Å; V46-K100 HydrophobicContact CG1-CD 4.42Å; V46-K100 HydrophobicContact CG1-CG 4.44Å; E47-K100 WeakPolarHBondContact O-CA 3.27Å; V48-K100 HydrophobicContact CG2-CG 4.41Å
101E43.7Very low55.6Low62 Ų6297.4 Ų97.429%0.2943%0.43SS..EExtended strand (participates in β ladder)trans-111.6156.3172.7-59.8-153.9126.100110V46 E47 V49 R99V46-E101 WeakPolarHBondContact CA-O 3.04Å; E47-E101 PolarHBondContact N-O 2.93Å; E47-E101 PolarHBondContact O-N 2.86Å; V49-E101 HydrophobicContact CB-CG 4.45Å; V49-E101 HydrophobicContact CG2-CB 4.13Å; V49-E101 HydrophobicContact CG2-CG 4.2Å; R99-E101 HydrophobicContact CG-CG 4.27Å; R99-E101 IonicContact CZ-OE1 2.7Å; R99-E101 IonicContact NE-OE1 3.41Å; R99-E101 PolarHBondContact NE-OE1 3.02Å; R99-E101 IonicContact NH1-OE1 3.29Å; R99-E101 PolarHBondContact NH1-OE1 3.32Å; R99-E101 IonicContact NH2-OE1 3.27Å; R99-E101 PolarHBondContact NH2-OE1 3.46Å
102R47.2Very low56.9Low178 Ų17895.4 Ų95.467%0.67242%0.422SS*.EExtended strand (participates in β ladder)trans-112.6125.5-173.7-63-168.3179.6-148.74.8109.8E44 V46E44-R102 WeakPolarHBondContact OE2-CD 3.05Å; E44-R102 IonicContact OE2-CZ 2.69Å; E44-R102 IonicContact OE2-NE 3.06Å; E44-R102 IonicContact OE2-NH1 3.27Å; E44-R102 PolarHBondContact OE2-NH1 2.04Å; V46-R102 HydrophobicContact CG2-CG 4.36Å
103H47.2Very low58Low90 Ų9092.9 Ų92.942%0.41742%0.417SS..EExtended strand (participates in β ladder)trans-116.3141.7-178.8-70.9-108.7000109.8E44 E45E44-H103 WeakPolarHBondContact CA-O 3.4Å; E45-H103 PolarHBondContact N-O 3.14Å; E45-H103 PolarHBondContact O-N 2.91Å
104I55.7Low59Low102 Ų10295.3 Ų95.352%0.52343%0.433SS..EExtended strand (participates in β ladder)trans-100.7123.2179.8-61.4175.7000108.8P42 Y106P42-I104 HydrophobicContact CB-CG2 3.42Å; P42-I104 VanDerWaalsContact CB-CG2 3.42Å; I104-Y106 HydrophobicContact CG2-CE2 4.22Å
105K57.3Low59.6Low90 Ų9091.4 Ų91.439%0.39142%0.423SS..EExtended strand (participates in β ladder)trans-119.5137.9-176.2-175.5175.8-178.9179.90109.8P42 H43 E45P42-K105 CarbonylContact C-O 3.3Å; P42-K105 WeakPolarHBondContact CA-O 3.47Å; H43-K105 PolarHBondContact N-O 3.21Å; H43-K105 PolarHBondContact O-N 2.79Å; E45-K105 VanDerWaalsContact CD-CD 3.46Å; E45-K105 HydrophobicContact CG-CD 4.43Å; E45-K105 IonicContact OE1-NZ 2.67Å; E45-K105 PolarHBondContact OE1-NZ 3.41Å; E45-K105 WeakPolarHBondContact OE2-CD 3.38Å; E45-K105 WeakPolarHBondContact OE2-CE 3.35Å; E45-K105 IonicContact OE2-NZ 3.32Å; E45-K105 PolarHBondContact OE2-NZ 3.32Å
106Y64.2Low60Low144 Ų14495.1 Ų95.157%0.56545%0.452SS*.EExtended strand (participates in β ladder)trans-103.7109.9-171-69.2-87.4000110.8I40 P42 I104I40-Y106 HydrophobicContact CG2-CD1 4.19Å; I40-Y106 HydrophobicContact CG2-CG 4.43Å; P42-Y106 HydrophobicContact CB-CD1 4.36Å; P42-Y106 HydrophobicContact CB-CE1 4.09Å; I104-Y106 HydrophobicContact CG2-CE2 4.22Å
107N66.3Low60.5Low79 Ų7993.9 Ų93.942%0.42246%0.458SS..EExtended strand (participates in β ladder)trans-121.2170.9-179.9-76.5-20000110.3I40 C41 C109I40-N107 CarbonylContact C-O 3.54Å; I40-N107 WeakPolarHBondContact CA-O 3.23Å; C41-N107 PolarHBondContact N-O 3.21Å; C41-N107 PolarHBondContact O-N 2.84Å; C41-N107 VanDerWaalsContact O-N 3.07Å; N107-C109 PolarHBondContact O-N 3.12Å
108C76Confident61.2Low35 Ų3594.5 Ų94.524%0.23647%0.465CS..EExtended strand (participates in β ladder)trans-61.3138.2171.7-63.90000111.6N39 W112 C120N39-C108 CarbonylContact O-C 3.49Å; N39-C108 WeakPolarHBondContact O-CA 3.5Å; C108-W112 WeakPolarHBondContact CB-O 3.02Å; C108-C120 WeakPolarHBondContact CA-SG 3.2Å; C108-C120 HydrophobicContact CB-CB 3.71Å; C108-C120 WeakPolarHBondContact CB-SG 3.33Å; C108-C120 WeakPolarHBondContact SG-CB 3.07Å; C108-C120 CovalentContact SG-SG 2.03Å; C108-C120 PolarHBondContact SG-SG 3.04Å
109C67.9Low62Low22 Ų2288.2 Ų88.215%0.14944%0.438CS..PPolyproline II helixtrans-60.5143.9172.2-61.80000110.9N39 C41 N107 G111 W112N39-C109 HydrophobicContact CB-CB 4.41Å; N39-C109 PolarHBondContact O-N 3.09Å; N39-C109 PolarHBondContact O-SG 2.94Å; C41-C109 HydrophobicContact CB-CB 3.98Å; C41-C109 WeakPolarHBondContact CB-SG 3.5Å; C41-C109 PolarHBondContact N-SG 3.08Å; C41-C109 VanDerWaalsContact N-SG 3.36Å; C41-C109 WeakPolarHBondContact SG-CB 3Å; C41-C109 CovalentContact SG-SG 2.04Å; C41-C109 PolarHBondContact SG-SG 3.09Å; N107-C109 PolarHBondContact O-N 3.12Å; C109-G111 PolarHBondContact O-N 2.95Å; C109-W112 WeakPolarHBondContact O-CB 3.46Å; C109-W112 PolarHBondContact O-N 2.87Å
110Y74.8Confident63.3Low152 Ų15281.9 Ų81.960%0.59642%0.415SS*.THydrogen-bonded Turntrans-55.5128.3-179.1-168.6-82.6000111.7L129Y110-L129 HydrophobicContact CD1-CD1 3.57Å; Y110-L129 HydrophobicContact CE1-CD1 3.63Å
111G68.6Low64.1Low10 Ų1075.8 Ų75.810%0.10339%0.391CS..THydrogen-bonded Turntrans96.1-1.3-171.900000115.2C109 N124C109-G111 PolarHBondContact O-N 2.95Å; G111-N124 PolarHBondContact O-N 2.97Å
112W75.6Confident65.4Low60 Ų6078.6 Ų78.623%0.22740%0.402CS..EExtended strand (participates in β ladder)trans-125.3143.3178.7-60.590.3000112.5N39 C108 C109 C120 K122 P123 L145N39-W112 HydrophobicContact CB-CB 3.95Å; N39-W112 HydrophobicContact CB-CD2 3.88Å; N39-W112 HydrophobicContact CB-CG 3.58Å; N39-W112 WeakPolarHBondContact ND2-CZ3 3.29Å; C108-W112 WeakPolarHBondContact CB-O 3.02Å; C109-W112 WeakPolarHBondContact O-CB 3.46Å; C109-W112 PolarHBondContact O-N 2.87Å; W112-C120 HydrophobicContact CB-CB 4.16Å; W112-K122 WeakPolarHBondContact CA-O 3.4Å; W112-P123 HydrophobicContact CE3-CB 4.29Å; W112-P123 HydrophobicContact CH2-CB 4.45Å; W112-P123 HydrophobicContact CZ3-CB 4.01Å; W112-P123 HydrophobicContact CZ3-CG 4.49Å; W112-L145 HydrophobicContact CZ2-CB 4.41Å; W112-L145 HydrophobicContact CZ2-CD2 4.04Å
113L71.8Confident66.3Low66 Ų6671 Ų7135%0.34638%0.376SS..EExtended strand (participates in β ladder)trans-114.4146.2179.2-73.9170.1000111.5C120 K122 N124L113-C120 CarbonylContact O-C 3.56Å; L113-C120 WeakPolarHBondContact O-CA 3.44Å; L113-K122 HydrophobicContact CB-CB 4.28Å; L113-K122 PolarHBondContact N-O 2.95Å; L113-K122 PolarHBondContact O-N 3.48Å; L113-N124 HydrophobicContact CD1-CB 3.8Å; L113-N124 HydrophobicContact CG-CB 3.89Å
114P70.5Confident67.5Low91 Ų9170 Ų7059%0.59137%0.374SS*.EExtended strand (participates in β ladder)trans-72.1132.9178.729.6-33.3000111.6
115V69.9Low68.1Low46 Ų4667.2 Ų67.228%0.27936%0.363SS..EExtended strand (participates in β ladder)trans-107.9128.9170.1-176.10000108E118 G119 T121 K122V115-E118 PolarHBondContact O-N 3.28Å; V115-G119 WeakPolarHBondContact CB-O 3.31Å; V115-G119 PolarHBondContact N-O 3.38Å; V115-G119 PolarHBondContact O-N 3.43Å; V115-T121 WeakPolarHBondContact CG2-OG1 3.47Å; V115-K122 HydrophobicContact CG2-CB 3.62Å
116P60.6Low68.6Low124 Ų12465.6 Ų65.681%0.80536%0.36SS*.THydrogen-bonded Turntrans-54.2142173.7-25.635000111.5E118P116-E118 PolarHBondContact O-N 3.12Å
117G61.8Low68.6Low67 Ų6763.9 Ų63.969%0.69137%0.37SS*.THydrogen-bonded Turntrans79-45.7-177.500000114.4R37R37-G117 PolarHBondContact NH1-O 3.37Å
118E64.2Low68.5Low127 Ų12765.4 Ų65.459%0.59338%0.378SS*.THydrogen-bonded Turntrans-99.6-30.8-170.2-61-165.9162.300116.2V115 P116 T121V115-E118 PolarHBondContact O-N 3.28Å; P116-E118 PolarHBondContact O-N 3.12Å; E118-T121 HydrophobicContact CB-CG2 4.2Å; E118-T121 PolarHBondContact OE2-OG1 3.27Å
119G60.9Low68.3Low7 Ų763.9 Ų63.97%0.07237%0.367CS..EExtended strand (participates in β ladder)trans100.9-154.6-171.900000113.1V115 T121V115-G119 WeakPolarHBondContact CB-O 3.31Å; V115-G119 PolarHBondContact N-O 3.38Å; V115-G119 PolarHBondContact O-N 3.43Å; G119-T121 PolarHBondContact O-N 3.22Å
120C72.8Confident68.6Low5 Ų563.7 Ų63.73%0.03437%0.366CS..EExtended strand (participates in β ladder)trans-83.153.8-167.9-49.50000112.8K38 N39 I40 C108 W112 L113K38-C120 VanDerWaalsContact O-CB 3.31Å; K38-C120 WeakPolarHBondContact O-CB 3.48Å; K38-C120 PolarHBondContact O-N 2.03Å; N39-C120 HydrophobicContact CB-CB 3.99Å; N39-C120 WeakPolarHBondContact CB-O 3.35Å; N39-C120 PolarHBondContact ND2-O 3.18Å; N39-C120 WeakPolarHBondContact O-CB 3.07Å; I40-C120 VanDerWaalsContact CG1-SG 3.57Å; C108-C120 WeakPolarHBondContact CA-SG 3.2Å; C108-C120 HydrophobicContact CB-CB 3.71Å; C108-C120 WeakPolarHBondContact CB-SG 3.33Å; C108-C120 WeakPolarHBondContact SG-CB 3.07Å; C108-C120 CovalentContact SG-SG 2.03Å; C108-C120 PolarHBondContact SG-SG 3.04Å; W112-C120 HydrophobicContact CB-CB 4.16Å; L113-C120 CarbonylContact O-C 3.56Å; L113-C120 WeakPolarHBondContact O-CA 3.44Å
121T68.5Low68.2Low34 Ų3462.3 Ų62.321%0.20936%0.361CS..EExtended strand (participates in β ladder)trans-86.4-14.2-174.549.90000114.4K38 V115 E118 G119 P123K38-T121 HydrophobicContact CB-CG2 4.3Å; K38-T121 HydrophobicContact CD-CG2 4.42Å; V115-T121 WeakPolarHBondContact CG2-OG1 3.47Å; E118-T121 HydrophobicContact CB-CG2 4.2Å; E118-T121 PolarHBondContact OE2-OG1 3.27Å; G119-T121 PolarHBondContact O-N 3.22Å; T121-P123 WeakPolarHBondContact O-CD 3.38Å
122K72.4Confident68.1Low122 Ų12265.7 Ų65.753%0.5338%0.377SS..EExtended strand (participates in β ladder)trans-87.5117.7-179.8-178.9172.8-178.1179.10111.3W112 L113 V115W112-K122 WeakPolarHBondContact CA-O 3.4Å; L113-K122 HydrophobicContact CB-CB 4.28Å; L113-K122 PolarHBondContact N-O 2.95Å; L113-K122 PolarHBondContact O-N 3.48Å; V115-K122 HydrophobicContact CG2-CB 3.62Å
123P66.2Low67.8Low19 Ų1966.1 Ų66.112%0.12340%0.4CS..EExtended strand (participates in β ladder)trans-68.3150.3171.829.3-34.3000111.2W112 T121 N138 L145W112-P123 HydrophobicContact CE3-CB 4.29Å; W112-P123 HydrophobicContact CH2-CB 4.45Å; W112-P123 HydrophobicContact CZ3-CB 4.01Å; W112-P123 HydrophobicContact CZ3-CG 4.49Å; T121-P123 WeakPolarHBondContact O-CD 3.38Å; P123-N138 HydrophobicContact CG-CB 4.38Å; P123-L145 HydrophobicContact CB-CD1 3.53Å
124N71.9Confident67.8Low68 Ų6863.7 Ų63.736%0.36439%0.39SS..  trans-133.981.2177.9-173.228.8000110G111 L113 T126G111-N124 PolarHBondContact O-N 2.97Å; L113-N124 HydrophobicContact CD1-CB 3.8Å; L113-N124 HydrophobicContact CG-CB 3.89Å; N124-T126 PolarHBondContact O-N 3.04Å
125C69Low67.9Low43 Ų4366.4 Ų66.429%0.29139%0.393SS..  trans-65.991.2176.8-69.40000112C136 N138C125-C136 WeakPolarHBondContact CA-SG 3.42Å; C125-C136 HydrophobicContact CB-CB 3.66Å; C125-C136 WeakPolarHBondContact CB-SG 3.49Å; C125-C136 VanDerWaalsContact SG-C 3.58Å; C125-C136 WeakPolarHBondContact SG-CB 3.33Å; C125-C136 CovalentContact SG-SG 2.03Å; C125-C136 PolarHBondContact SG-SG 3.29Å; C125-N138 PolarHBondContact SG-OD1 2.78Å; C125-N138 VanDerWaalsContact SG-OD1 3.34Å
126T65.9Low68Low56 Ų5665.4 Ų65.434%0.34439%0.388SS..  trans-81.4158.2160.854.90000110.5N124 D128 L129N124-T126 PolarHBondContact O-N 3.04Å; T126-D128 PolarHBondContact O-N 3.46Å; T126-L129 VanDerWaalsContact O-CB 3.31Å; T126-L129 WeakPolarHBondContact O-CB 3.48Å; T126-L129 PolarHBondContact O-N 2.86Å
127S65.5Low68.3Low109 Ų10961.1 Ų61.176%0.76236%0.359SS*.G310 helixtrans-53.6-37.9179.545.80000113.2L129S127-L129 VanDerWaalsContact C-N 3.26Å; S127-L129 PolarHBondContact O-N 3.46Å
128D63.2Low68.3Low110 Ų11062.8 Ų62.859%0.58835%0.353SS*.G310 helixtrans-91.910.6-168.6-40.2-22.3000111.8T126 R156T126-D128 PolarHBondContact O-N 3.46Å; D128-R156 PolarHBondContact O-NH2 3.49Å; D128-R156 VanDerWaalsContact O-NH2 3.08Å
129L73.1Confident67.9Low3 Ų361.8 Ų61.82%0.01635%0.351CS..G310 helixtrans-78.3-33.5-172.1-165.563.2000113Y110 T126 S127 L145 R156Y110-L129 HydrophobicContact CD1-CD1 3.57Å; Y110-L129 HydrophobicContact CE1-CD1 3.63Å; T126-L129 VanDerWaalsContact O-CB 3.31Å; T126-L129 WeakPolarHBondContact O-CB 3.48Å; T126-L129 PolarHBondContact O-N 2.86Å; S127-L129 VanDerWaalsContact C-N 3.26Å; S127-L129 PolarHBondContact O-N 3.46Å; L129-L145 HydrophobicContact CD2-CD2 3.73Å; L129-L145 HydrophobicContact CD2-CG 4.1Å; L129-R156 VanDerWaalsContact O-CZ 3.29Å; L129-R156 PolarHBondContact O-NE 3.36Å; L129-R156 PolarHBondContact O-NH2 2.03Å; L129-R156 VanDerWaalsContact O-NH2 3.16Å
130C73.8Confident67.5Low19 Ų1968.8 Ų68.813%0.12839%0.386CS..SBendtrans-115.3126.5-177.3-54.60000110.7G134 C146C130-G134 WeakPolarHBondContact CB-O 3.4Å; C130-C146 VanDerWaalsContact CA-SG 3.55Å; C130-C146 HydrophobicContact CB-CB 3.85Å; C130-C146 WeakPolarHBondContact CB-SG 3.35Å; C130-C146 WeakPolarHBondContact SG-CB 3.19Å; C130-C146 CovalentContact SG-SG 2.04Å; C130-C146 PolarHBondContact SG-SG 3.2Å
131Y65.2Low66.5Low123 Ų12375 Ų7548%0.48242%0.424SS..SBendtrans-83.3169178-61.5-76.3000111.6G133 G134 R156 C157 Q158Y131-G133 PolarHBondContact O-N 3.05Å; Y131-G133 VanDerWaalsContact O-N 3.1Å; Y131-G134 PolarHBondContact O-N 2.03Å; Y131-R156 WeakPolarHBondContact CB-O 3.32Å; Y131-R156 HydrophobicContact CD2-CB 3.92Å; Y131-R156 WeakPolarHBondContact CD2-O 3.37Å; Y131-R156 HydrophobicContact CE2-CB 4.27Å; Y131-R156 PolarHBondContact N-O 3.13Å; Y131-C157 WeakPolarHBondContact O-CB 3.36Å; Y131-Q158 HydrophobicContact CD2-CB 4.48Å
132N67.5Low65.4Low81 Ų8175.9 Ų75.943%0.43343%0.431SS..THydrogen-bonded Turntrans52.335.9170.8-57.3-37000114.8G134 P149 F152 C157N132-G134 VanDerWaalsContact C-N 3.34Å; N132-G134 PolarHBondContact O-N 2.79Å; N132-P149 WeakPolarHBondContact O-CG 2.99Å; N132-F152 HydrophobicContact CB-CD1 3.6Å; N132-F152 HydrophobicContact CB-CE1 3.76Å; N132-F152 HydrophobicContact CB-CG 4.11Å; N132-F152 HydrophobicContact CB-CZ 4.39Å; N132-C157 PolarHBondContact ND2-O 3.42Å
133G69.1Low64.3Low69 Ų6975.9 Ų75.971%0.71145%0.446SS*.THydrogen-bonded Turntrans75.416.4179.100000115Y131Y131-G133 PolarHBondContact O-N 3.05Å; Y131-G133 VanDerWaalsContact O-N 3.1Å
134G72.2Confident63.8Low14 Ų1483.9 Ų83.914%0.14447%0.474CS..PPolyproline II helixtrans-63.8139.4173.300000112.8C130 Y131 N132 H147C130-G134 WeakPolarHBondContact CB-O 3.4Å; Y131-G134 PolarHBondContact O-N 2.03Å; N132-G134 VanDerWaalsContact C-N 3.34Å; N132-G134 PolarHBondContact O-N 2.79Å; G134-H147 CarbonylContact C-O 3.31Å; G134-H147 WeakPolarHBondContact CA-O 3.39Å
135F72.7Confident63.6Low148 Ų14881.8 Ų81.865%0.64946%0.463SS*.EExtended strand (participates in β ladder)trans-97131-179.9-174-104.7000111.2T137 H147F135-T137 HydrophobicContact CD1-CG2 3.75Å; F135-T137 HydrophobicContact CE1-CG2 3.92Å; F135-H147 PolarHBondContact N-O 3.33Å; F135-H147 PolarHBondContact O-N 3.44Å
136C70.8Confident63.9Low26 Ų2680.1 Ų80.118%0.17645%0.451CS..EExtended strand (participates in β ladder)trans-89.5128-179.5-167.50000111.5C125 L145C125-C136 WeakPolarHBondContact CA-SG 3.42Å; C125-C136 HydrophobicContact CB-CB 3.66Å; C125-C136 WeakPolarHBondContact CB-SG 3.49Å; C125-C136 VanDerWaalsContact SG-C 3.58Å; C125-C136 WeakPolarHBondContact SG-CB 3.33Å; C125-C136 CovalentContact SG-SG 2.03Å; C125-C136 PolarHBondContact SG-SG 3.29Å; C136-L145 WeakPolarHBondContact CA-O 3.2Å
137T67.8Low64.3Low33 Ų3381.8 Ų81.820%0.20246%0.455CS..  trans-118.3124-177.450.50000111.6F135 D139 L145 H147F135-T137 HydrophobicContact CD1-CG2 3.75Å; F135-T137 HydrophobicContact CE1-CG2 3.92Å; T137-D139 PolarHBondContact O-N 3.35Å; T137-L145 PolarHBondContact N-O 2.04Å; T137-H147 PolarHBondContact OG1-CE1 2.97Å; T137-H147 PolarHBondContact OG1-ND1 3.18Å
138N60.7Low64.6Low103 Ų10378.8 Ų78.855%0.55143%0.434SS*.  trans-78.612.7174.1-72.6-35.6000113.7P123 C125 L140P123-N138 HydrophobicContact CG-CB 4.38Å; C125-N138 PolarHBondContact SG-OD1 2.78Å; C125-N138 VanDerWaalsContact SG-OD1 3.34Å; N138-L140 PolarHBondContact O-N 3.23Å
139D56.5Low65.1Low106 Ų10675.6 Ų75.657%0.56742%0.419SS*.  trans-80.9113.7-170.2-161.5-18.4000111.6T137 V141 S142T137-D139 PolarHBondContact O-N 3.35Å; D139-V141 PolarHBondContact O-N 3.29Å; D139-S142 PolarHBondContact O-N 3.45Å; D139-S142 VanDerWaalsContact O-N 3.16Å
140L52.4Low65.1Low153 Ų15381.8 Ų81.880%0.80146%0.459SS*.THydrogen-bonded Turntrans-63.8-14.6-168.5-70.3165.7000114.2N138N138-L140 PolarHBondContact O-N 3.23Å
141V51.4Low64.6Low137 Ų13783 Ų8383%0.8347%0.474SS*.THydrogen-bonded Turntrans-79.5-27.6179.8-171.40000112D139D139-V141 PolarHBondContact O-N 3.29Å
142S45Very low64.6Low51 Ų5180.7 Ų80.736%0.35747%0.467SS..  trans-96.2123.7-178.7-1730000111.9D139 R144D139-S142 PolarHBondContact O-N 3.45Å; D139-S142 VanDerWaalsContact O-N 3.16Å; S142-R144 PolarHBondContact O-N 3.15Å; S142-R144 PolarHBondContact OG-N 3.04Å
143S50.7Low64.5Low122 Ų12282.4 Ų82.485%0.85347%0.473SS*.SBendtrans-74.33.8172.854.80000114
144R55.7Low63.8Low188 Ų18880.8 Ų80.871%0.70946%0.456SS*.  trans-111.2113176.3-71.2-176.3174.5-178.6-0.9111.1S142S142-R144 PolarHBondContact O-N 3.15Å; S142-R144 PolarHBondContact OG-N 3.04Å
145L68.4Low63.6Low24 Ų2485.8 Ų85.813%0.12648%0.484CS..SBendtrans-71-35.7-177.2-172.654000113.4W112 P123 L129 C136 T137W112-L145 HydrophobicContact CZ2-CB 4.41Å; W112-L145 HydrophobicContact CZ2-CD2 4.04Å; P123-L145 HydrophobicContact CB-CD1 3.53Å; L129-L145 HydrophobicContact CD2-CD2 3.73Å; L129-L145 HydrophobicContact CD2-CG 4.1Å; C136-L145 WeakPolarHBondContact CA-O 3.2Å; T137-L145 PolarHBondContact N-O 2.04Å
146C74.5Confident63.7Low7 Ų781.7 Ų81.75%0.04746%0.464CS..EExtended strand (participates in β ladder)trans-110.6129.4175.2-64.30000110.9C130C130-C146 VanDerWaalsContact CA-SG 3.55Å; C130-C146 HydrophobicContact CB-CB 3.85Å; C130-C146 WeakPolarHBondContact CB-SG 3.35Å; C130-C146 WeakPolarHBondContact SG-CB 3.19Å; C130-C146 CovalentContact SG-SG 2.04Å; C130-C146 PolarHBondContact SG-SG 3.2Å
147H74.1Confident63.8Low91 Ų9180.5 Ų80.542%0.42146%0.456SS..EExtended strand (participates in β ladder)trans-94.5120.2168.2-76.681.5000109.8G134 F135 T137G134-H147 CarbonylContact C-O 3.31Å; G134-H147 WeakPolarHBondContact CA-O 3.39Å; F135-H147 PolarHBondContact N-O 3.33Å; F135-H147 PolarHBondContact O-N 3.44Å; T137-H147 PolarHBondContact OG1-CE1 2.97Å; T137-H147 PolarHBondContact OG1-ND1 3.18Å
148C71.5Confident63.6Low46 Ų4682.2 Ų82.231%0.31146%0.461SS..PPolyproline II helixtrans-94.1143.2-172-51.70000112.8F152 C157C148-F152 HydrophobicContact CB-CB 4.36Å; C148-F152 WeakPolarHBondContact CB-O 2.98Å; C148-C157 WeakPolarHBondContact CA-SG 3.05Å; C148-C157 HydrophobicContact CB-CB 3.7Å; C148-C157 WeakPolarHBondContact CB-SG 3.29Å; C148-C157 WeakPolarHBondContact SG-CA 3.3Å; C148-C157 WeakPolarHBondContact SG-CB 3.04Å; C148-C157 CovalentContact SG-SG 2.04Å; C148-C157 PolarHBondContact SG-SG 2.93Å
149P74.8Confident63.5Low43 Ų4384 Ų8428%0.27946%0.462SS..PPolyproline II helixtrans-62.3153.7170.5-22.835.1000112.2N132 G151 F152N132-P149 WeakPolarHBondContact O-CG 2.99Å; P149-G151 PolarHBondContact O-N 3.09Å; P149-F152 HydrophobicContact CB-CD2 4.3Å; P149-F152 PolarHBondContact O-N 3.39Å
150P72.8Confident63.3Low134 Ų13480.6 Ų80.687%0.8745%0.451SS*.THydrogen-bonded Turntrans-52132.9177.8-27.835.8000112.8
151G63.5Low63.3Low43 Ų4377.6 Ų77.644%0.44344%0.441SS..THydrogen-bonded Turntrans90.6-15.9-17500000115P149 G160 P161P149-G151 PolarHBondContact O-N 3.09Å; G151-G160 CarbonylContact O-C 3.55Å; G151-G160 VanDerWaalsContact O-C 3.31Å; G151-P161 VanDerWaalsContact O-CD 3.3Å; G151-P161 WeakPolarHBondContact O-CD 3.46Å; G151-P161 VanDerWaalsContact O-N 3.12Å
152F64.9Low62.9Low75 Ų7582.6 Ų82.633%0.32945%0.445SS..  trans-102143.4176.3-66.5-89.4000112.7N132 C148 P149 Y159N132-F152 HydrophobicContact CB-CD1 3.6Å; N132-F152 HydrophobicContact CB-CE1 3.76Å; N132-F152 HydrophobicContact CB-CG 4.11Å; N132-F152 HydrophobicContact CB-CZ 4.39Å; C148-F152 HydrophobicContact CB-CB 4.36Å; C148-F152 WeakPolarHBondContact CB-O 2.98Å; P149-F152 HydrophobicContact CB-CD2 4.3Å; P149-F152 PolarHBondContact O-N 3.39Å; F152-Y159 CarbonylContact C-O 3.42Å; F152-Y159 VanDerWaalsContact CA-O 3.23Å; F152-Y159 WeakPolarHBondContact CA-O 3.48Å
153Q64.4Low62.3Low118 Ų11887.1 Ų87.155%0.55147%0.47SS*.BIsolated β-bridgetrans-147.2167.3-173.363.5-174.5-40.600113.1C157 Q158 Y159Q153-C157 CarbonylContact O-C 3.23Å; Q153-C157 VanDerWaalsContact O-C 3.31Å; Q153-Q158 PolarHBondContact O-N 3.21Å; Q153-Y159 HydrophobicContact CG-CD2 4.41Å; Q153-Y159 PolarHBondContact N-O 2.04Å; Q153-Y159 WeakPolarHBondContact O-CD2 3.43Å; Q153-Y159 PolarHBondContact O-N 3.35Å
154G55.4Low61.3Low34 Ų3489.9 Ų89.935%0.35147%0.469SS..SBendtrans102.2158.4-17100000112.3R156 C157G154-R156 PolarHBondContact O-N 3.4Å; G154-R156 VanDerWaalsContact O-N 3.15Å; G154-C157 PolarHBondContact O-N 3.36Å
155T68.3Low59.9Low120 Ų12087.1 Ų87.174%0.73648%0.479SS*.THydrogen-bonded Turntrans-62.9-21-173.947.40000114.7
156R73.1Confident57.9Low62 Ų6289 Ų8923%0.23451%0.505CS..THydrogen-bonded Turntrans-122.624.8172.1-62.6176.264.9168.3-2111.2D128 L129 Y131 G154 Q158D128-R156 PolarHBondContact O-NH2 3.49Å; D128-R156 VanDerWaalsContact O-NH2 3.08Å; L129-R156 VanDerWaalsContact O-CZ 3.29Å; L129-R156 PolarHBondContact O-NE 3.36Å; L129-R156 PolarHBondContact O-NH2 2.03Å; L129-R156 VanDerWaalsContact O-NH2 3.16Å; Y131-R156 WeakPolarHBondContact CB-O 3.32Å; Y131-R156 HydrophobicContact CD2-CB 3.92Å; Y131-R156 WeakPolarHBondContact CD2-O 3.37Å; Y131-R156 HydrophobicContact CE2-CB 4.27Å; Y131-R156 PolarHBondContact N-O 3.13Å; G154-R156 PolarHBondContact O-N 3.4Å; G154-R156 VanDerWaalsContact O-N 3.15Å; R156-Q158 VanDerWaalsContact C-N 3.29Å; R156-Q158 PolarHBondContact O-N 3.48Å
157C72.9Confident55.5Low0 Ų095.6 Ų95.60%055%0.545CS..SBendtrans61.625.3177.1-48.30000115.8Y131 N132 C148 Q153 G154 Y159Y131-C157 WeakPolarHBondContact O-CB 3.36Å; N132-C157 PolarHBondContact ND2-O 3.42Å; C148-C157 WeakPolarHBondContact CA-SG 3.05Å; C148-C157 HydrophobicContact CB-CB 3.7Å; C148-C157 WeakPolarHBondContact CB-SG 3.29Å; C148-C157 WeakPolarHBondContact SG-CA 3.3Å; C148-C157 WeakPolarHBondContact SG-CB 3.04Å; C148-C157 CovalentContact SG-SG 2.04Å; C148-C157 PolarHBondContact SG-SG 2.93Å; Q153-C157 CarbonylContact O-C 3.23Å; Q153-C157 VanDerWaalsContact O-C 3.31Å; G154-C157 PolarHBondContact O-N 3.36Å; C157-Y159 PolarHBondContact O-N 3.11Å
158Q64.7Low53.1Low69 Ų6997.5 Ų97.532%0.32256%0.563SS.*  trans-73.6-16.8-166.866.9-88.519.800116.5Y131 Q153 R156Y131-Q158 HydrophobicContact CD2-CB 4.48Å; Q153-Q158 PolarHBondContact O-N 3.21Å; R156-Q158 VanDerWaalsContact C-N 3.29Å; R156-Q158 PolarHBondContact O-N 3.48Å
159Y58Low50.8Low141 Ų141107.3 Ų107.355%0.55359%0.593SS**BIsolated β-bridgetrans-110.2136.5-176.2-47.9-63.5000112F152 Q153 C157F152-Y159 CarbonylContact C-O 3.42Å; F152-Y159 VanDerWaalsContact CA-O 3.23Å; F152-Y159 WeakPolarHBondContact CA-O 3.48Å; Q153-Y159 HydrophobicContact CG-CD2 4.41Å; Q153-Y159 PolarHBondContact N-O 2.04Å; Q153-Y159 WeakPolarHBondContact O-CD2 3.43Å; Q153-Y159 PolarHBondContact O-N 3.35Å; C157-Y159 PolarHBondContact O-N 3.11Å
160G52.4Low48.3Very low34 Ų34110.9 Ų110.935%0.35161%0.614SS.*  trans-94.8-177.4178.800000115.6G151G151-G160 CarbonylContact O-C 3.55Å; G151-G160 VanDerWaalsContact O-C 3.31Å
161P53Low46.1Very low90 Ų90111 Ų11158%0.58461%0.612SS**PPolyproline II helixtrans-78.9147.8-174.930.5-34.1000113.2G151G151-P161 VanDerWaalsContact O-CD 3.3Å; G151-P161 WeakPolarHBondContact O-CD 3.46Å; G151-P161 VanDerWaalsContact O-N 3.12Å
162R42.3Very low44.3Very low243 Ų243114.2 Ų114.292%0.91763%0.627SS**PPolyproline II helixtrans-93.2132.2176.6-69.5-176.8175.4179.7-1.4111.5
163V32.8Very low42.4Very low145 Ų145120.4 Ų120.488%0.87965%0.654SS**PPolyproline II helixtrans-80.5146.9177.81800000111.4
164Q29.1Very low41Very low180 Ų180121.9 Ų121.984%0.84166%0.664SS**  trans-113.5128.5177.5-62179.3-6.200112
165S26.8Very low40Very low130 Ų130126.1 Ų126.191%0.90968%0.684SS**  trans-171.1153.2160.3-93.20000113.5
166G26Very low39Very low65 Ų65128 Ų12867%0.6769%0.689SS**  trans86.366.5135.200000120.4
167T24.1Very low37.6Very low144 Ų144127.6 Ų127.688%0.88369%0.691SS**  trans19.5102138.453.30000120.7
168V23.7Very low37.2Very low132 Ų132132.7 Ų132.780%0.872%0.722SS**  trans-141.5141.2141.4-178.30000108.7
169R23.3Very low37.4Very low251 Ų251131.8 Ų131.895%0.94772%0.719SS**  trans-125.183.3174-93.2-174.6166.3177.9-3.6110.7
170T23.6Very low38.4Very low119 Ų119127.8 Ų127.873%0.7371%0.705SS**  trans-143.1131.7169-32.10000111.8C172T170-C172 PolarHBondContact O-N 3.27Å; T170-C172 VanDerWaalsContact O-N 3.13Å
171V25Very low39.8Very low135 Ų135127.4 Ų127.482%0.81870%0.697SS**  trans-12.993173.8-168.30000117.1
172C25.8Very low41Very low112 Ų112130 Ų13076%0.75771%0.705SS**  trans-138.489.9141.1-96.90000108T170 L174T170-C172 PolarHBondContact O-N 3.27Å; T170-C172 VanDerWaalsContact O-N 3.13Å; C172-L174 PolarHBondContact O-N 3.36Å
173K25.9Very low42.5Very low205 Ų205123.2 Ų123.289%0.89169%0.691SS**  trans-82.831.8-177.6-150.6-174.5-178.4-174.90112.7T175K173-T175 PolarHBondContact O-N 3.49Å
174L34.1Very low44.3Very low148 Ų148123 Ų12378%0.77569%0.685SS**  trans-76.199.8160.3-78.3164.5000106.3C172 L176C172-L174 PolarHBondContact O-N 3.36Å; L174-L176 PolarHBondContact O-N 3.33Å
175T36.1Very low46.7Very low124 Ų124117.6 Ų117.676%0.76166%0.662SS**  trans-53.2114.7163.7390000107.6K173 D177K173-T175 PolarHBondContact O-N 3.49Å; T175-D177 PolarHBondContact O-N 2.04Å; T175-D177 VanDerWaalsContact O-N 3.15Å
176L47.2Very low48.9Very low160 Ų160111.7 Ų111.784%0.83862%0.621SS**  trans-53122.9173.4-92.5161000108.1L174 V178L174-L176 PolarHBondContact O-N 3.33Å; L176-V178 VanDerWaalsContact O-CG2 3.27Å; L176-V178 WeakPolarHBondContact O-CG2 3.45Å; L176-V178 PolarHBondContact O-N 2.84Å
177D43.8Very low51.4Low52 Ų52109.9 Ų109.928%0.27860%0.602SS.*  trans-51.6109.4-178-174.940.1000110.5T175 N179 N194 T195 G197T175-D177 PolarHBondContact O-N 2.04Å; T175-D177 VanDerWaalsContact O-N 3.15Å; D177-N179 PolarHBondContact O-N 3.38Å; D177-N194 PolarHBondContact OD2-ND2 3.24Å; D177-T195 VanDerWaalsContact OD1-O 3.04Å; D177-G197 PolarHBondContact OD1-N 3.15Å
178V64.7Low54.4Low107 Ų107103.5 Ų103.565%0.64856%0.563SS**  trans-84.768.2-171.7-1730000108.3L176 E180L176-V178 VanDerWaalsContact O-CG2 3.27Å; L176-V178 WeakPolarHBondContact O-CG2 3.45Å; L176-V178 PolarHBondContact O-N 2.84Å; V178-E180 VanDerWaalsContact O-CG 3.28Å; V178-E180 WeakPolarHBondContact O-CG 3.01Å; V178-E180 PolarHBondContact O-N 2.94Å
179N68.4Low57.2Low51 Ų51102.5 Ų102.527%0.27355%0.55SS..  trans-45.896.3-169.1179.4-24.1000112.9D177 C181 L182 N194D177-N179 PolarHBondContact O-N 3.38Å; N179-C181 PolarHBondContact O-N 3.28Å; N179-C181 WeakPolarHBondContact OD1-CB 3.45Å; N179-C181 PolarHBondContact OD1-N 3.31Å; N179-L182 HydrophobicContact CB-CD1 4.18Å; N179-L182 HydrophobicContact CB-CG 4.3Å; N179-L182 WeakPolarHBondContact O-CB 3.32Å; N179-L182 PolarHBondContact O-N 3.02Å; N179-L182 PolarHBondContact OD1-N 3.38Å; N179-N194 VanDerWaalsContact CA-OD1 3.24Å; N179-N194 WeakPolarHBondContact CA-OD1 3.49Å
180E78.9Confident60.3Low56 Ų5691.4 Ų91.426%0.26251%0.509SS..G310 helixtrans-73.1-18.9-169.9-60.989.5158.500110.8V178 L182 V183 G186 F199V178-E180 VanDerWaalsContact O-CG 3.28Å; V178-E180 WeakPolarHBondContact O-CG 3.01Å; V178-E180 PolarHBondContact O-N 2.94Å; E180-L182 PolarHBondContact O-N 3.14Å; E180-L182 VanDerWaalsContact O-N 3.16Å; E180-V183 CarbonylContact O-C 3.46Å; E180-V183 WeakPolarHBondContact O-CA 3.36Å; E180-V183 PolarHBondContact O-N 3.28Å; E180-G186 VanDerWaalsContact O-CA 3.31Å; E180-G186 WeakPolarHBondContact O-CA 3.48Å; E180-G186 PolarHBondContact O-N 3.35Å; E180-F199 HydrophobicContact CB-CB 4.48Å; E180-F199 HydrophobicContact CB-CD1 3.47Å; E180-F199 VanDerWaalsContact CB-CD1 3.47Å; E180-F199 HydrophobicContact CB-CE1 3.75Å; E180-F199 HydrophobicContact CB-CG 3.95Å; E180-F199 HydrophobicContact CB-CZ 4.45Å; E180-F199 VanDerWaalsContact CD-CD1 3.42Å; E180-F199 HydrophobicContact CG-CD1 3.66Å; E180-F199 HydrophobicContact CG-CE1 3.84Å; E180-F199 WeakPolarHBondContact OE2-CD1 3.05Å
181C82.1Confident63Low26 Ų2687.9 Ų87.918%0.17649%0.485CS..G310 helixtrans-63.2-18.2171.4-53.80000113N179 V183 C192 N194N179-C181 PolarHBondContact O-N 3.28Å; N179-C181 WeakPolarHBondContact OD1-CB 3.45Å; N179-C181 PolarHBondContact OD1-N 3.31Å; C181-V183 VanDerWaalsContact C-N 3.34Å; C181-C192 WeakPolarHBondContact CA-SG 3.48Å; C181-C192 HydrophobicContact CB-CB 3.61Å; C181-C192 WeakPolarHBondContact CB-SG 3.4Å; C181-C192 WeakPolarHBondContact SG-CB 3.02Å; C181-C192 CovalentContact SG-SG 2.03Å; C181-C192 PolarHBondContact SG-SG 3.37Å; C181-N194 PolarHBondContact SG-N 3.3Å; C181-N194 VanDerWaalsContact SG-N 3.42Å
182L77.3Confident65.9Low145 Ų14582.5 Ų82.576%0.75945%0.454SS*.G310 helixtrans-82.7-10.7169-58178.6000113.4N179 E180N179-L182 HydrophobicContact CB-CD1 4.18Å; N179-L182 HydrophobicContact CB-CG 4.3Å; N179-L182 WeakPolarHBondContact O-CB 3.32Å; N179-L182 PolarHBondContact O-N 3.02Å; N179-L182 PolarHBondContact OD1-N 3.38Å; E180-L182 PolarHBondContact O-N 3.14Å; E180-L182 VanDerWaalsContact O-N 3.16Å
183V73.7Confident68.5Low100 Ų10079.1 Ų79.161%0.60643%0.428SS*.THydrogen-bonded Turntrans-116.296.3-177.7-174.50000108.9E180 C181 N185 G186E180-V183 CarbonylContact O-C 3.46Å; E180-V183 WeakPolarHBondContact O-CA 3.36Å; E180-V183 PolarHBondContact O-N 3.28Å; C181-V183 VanDerWaalsContact C-N 3.34Å; V183-N185 PolarHBondContact O-N 3.32Å; V183-G186 PolarHBondContact O-N 3.4Å
184D71.7Confident70.7Confident142 Ų14271.5 Ų71.576%0.75940%0.396SS*.G310 helixtrans5732.5-179-161.842.6000113.9G186 G187D184-G186 PolarHBondContact O-N 2.79Å; D184-G187 WeakPolarHBondContact O-CA 3.03Å; D184-G187 PolarHBondContact O-N 3.02Å
185N77.8Confident72.4Confident66 Ų6667 Ų6735%0.35338%0.375SS..G310 helixtrans56.232.4-174.6-168.949.5000112.4V183 G187 C188 H190 C192V183-N185 PolarHBondContact O-N 3.32Å; N185-G187 PolarHBondContact O-N 2.91Å; N185-G187 VanDerWaalsContact O-N 3.1Å; N185-C188 PolarHBondContact ND2-O 2.7Å; N185-C188 WeakPolarHBondContact O-CB 3.05Å; N185-C188 PolarHBondContact O-N 3.4Å; N185-C188 PolarHBondContact O-SG 3.17Å; N185-C188 VanDerWaalsContact O-SG 3.34Å; N185-H190 PolarHBondContact ND2-O 2.02Å; N185-C192 VanDerWaalsContact O-CB 3.27Å; N185-C192 WeakPolarHBondContact O-CB 3.41Å; N185-C192 PolarHBondContact O-SG 3.49Å; N185-C192 WeakPolarHBondContact OD1-CB 3.04Å
186G74.3Confident73.8Confident5 Ų568.9 Ų68.95%0.05238%0.379CS..G310 helixtrans66.24.5-170.900000113.9E180 V183 D184 C188 F199 K214E180-G186 VanDerWaalsContact O-CA 3.31Å; E180-G186 WeakPolarHBondContact O-CA 3.48Å; E180-G186 PolarHBondContact O-N 3.35Å; V183-G186 PolarHBondContact O-N 3.4Å; D184-G186 PolarHBondContact O-N 2.79Å; G186-C188 VanDerWaalsContact C-N 3.3Å; G186-F199 WeakPolarHBondContact O-CE2 3.46Å; G186-F199 WeakPolarHBondContact O-CZ 3.34Å; G186-K214 WeakPolarHBondContact O-CE 3.43Å; G186-K214 PolarHBondContact O-NZ 2.04Å
187G78.5Confident74.8Confident27 Ų2764 Ų6428%0.27837%0.367SS..G310 helixtrans75.111.6-162.400000114D184 N185 K214D184-G187 WeakPolarHBondContact O-CA 3.03Å; D184-G187 PolarHBondContact O-N 3.02Å; N185-G187 PolarHBondContact O-N 2.91Å; N185-G187 VanDerWaalsContact O-N 3.1Å; G187-K214 WeakPolarHBondContact O-CB 3.44Å
188C86Confident76.4Confident10 Ų1065 Ų657%0.06838%0.375CS..  trans-69.8136.2177.5-59.10000111.7N185 G186 C192 C201N185-C188 PolarHBondContact ND2-O 2.7Å; N185-C188 WeakPolarHBondContact O-CB 3.05Å; N185-C188 PolarHBondContact O-N 3.4Å; N185-C188 PolarHBondContact O-SG 3.17Å; N185-C188 VanDerWaalsContact O-SG 3.34Å; G186-C188 VanDerWaalsContact C-N 3.3Å; C188-C192 HydrophobicContact CB-CB 4.01Å; C188-C192 VanDerWaalsContact SG-CB 3.55Å; C188-C201 WeakPolarHBondContact CA-SG 3.37Å; C188-C201 HydrophobicContact CB-CB 3.61Å; C188-C201 WeakPolarHBondContact CB-SG 3.26Å; C188-C201 WeakPolarHBondContact SG-CA 3.27Å; C188-C201 WeakPolarHBondContact SG-CB 3.21Å; C188-C201 CovalentContact SG-SG 2.02Å; C188-C201 PolarHBondContact SG-SG 2.77Å
189H83.4Confident77.3Confident111 Ų11162 Ų6251%0.51435%0.354SS..SBendtrans-76.5-26.9176.6-179.5-133.2000113.3K214 C216H189-K214 WeakPolarHBondContact CB-O 3.42Å; H189-K214 PolarHBondContact N-O 3.39Å; H189-C216 HydrophobicContact CB-CB 4.37Å; H189-C216 PolarHBondContact ND1-N 3.46Å; H189-C216 PolarHBondContact ND1-O 2.97Å
190H88.2Confident78.3Confident19 Ų1965.2 Ų65.29%0.08836%0.363CS..SBendtrans-121.1-134.3172-69151.7000109.3N185 C192 R202 W204 F207 C216N185-H190 PolarHBondContact ND2-O 2.02Å; H190-C192 PolarHBondContact O-N 2.02Å; H190-R202 VanDerWaalsContact CB-O 3.29Å; H190-R202 WeakPolarHBondContact CB-O 3.44Å; H190-W204 HydrophobicContact CB-CD2 4.47Å; H190-W204 HydrophobicContact CB-CG 4.3Å; H190-W204 AromaticContact CD2-CD2 3.69Å; H190-W204 AromaticContact CD2-CE2 3.86Å; H190-W204 AromaticContact CD2-CE3 3.86Å; H190-W204 AromaticContact CG-CD2 3.98Å; H190-W204 AromaticContact CG-CG 3.97Å; H190-W204 PolarHBondContact ND1-N 2.79Å; H190-W204 AromaticContact NE2-CD2 3.99Å; H190-W204 AromaticContact NE2-CE3 3.8Å; H190-F207 AromaticContact CE1-CD1 3.96Å; H190-F207 AromaticContact CE1-CD2 3.88Å; H190-F207 AromaticContact CE1-CG 3.65Å; H190-C216 VanDerWaalsContact CE1-CB 3.49Å; H190-C216 WeakPolarHBondContact CE1-CB 3.02Å; H190-C216 WeakPolarHBondContact ND1-CB 3.44Å; H190-C216 PolarHBondContact ND1-SG 3.09Å
191D80.3Confident78.6Confident45 Ų4563 Ų6324%0.24135%0.353CS..EExtended strand (participates in β ladder)trans-69.1133.7-174-45.8-29.9000110.9C201 R202 W204D191-C201 CarbonylContact O-C 3.49Å; D191-C201 WeakPolarHBondContact O-CA 3.28Å; D191-R202 HydrophobicContact CB-CB 4.25Å; D191-R202 PolarHBondContact N-O 3.39Å; D191-R202 PolarHBondContact O-N 3.4Å; D191-R202 IonicContact OD2-CZ 3.83Å; D191-R202 IonicContact OD2-NE 2.85Å; D191-R202 PolarHBondContact OD2-NE 2.87Å; D191-R202 IonicContact OD2-NH2 2.74Å; D191-R202 PolarHBondContact OD2-NH2 3.15Å; D191-W204 PolarHBondContact OD1-NE1 2.83Å
192C86.6Confident78.4Confident22 Ų2268 Ų6815%0.14937%0.368CS..EExtended strand (participates in β ladder)trans-97.3131.2163.5-173.60000109.8C181 N185 C188 H190 F199C181-C192 WeakPolarHBondContact CA-SG 3.48Å; C181-C192 HydrophobicContact CB-CB 3.61Å; C181-C192 WeakPolarHBondContact CB-SG 3.4Å; C181-C192 WeakPolarHBondContact SG-CB 3.02Å; C181-C192 CovalentContact SG-SG 2.03Å; C181-C192 PolarHBondContact SG-SG 3.37Å; N185-C192 VanDerWaalsContact O-CB 3.27Å; N185-C192 WeakPolarHBondContact O-CB 3.41Å; N185-C192 PolarHBondContact O-SG 3.49Å; N185-C192 WeakPolarHBondContact OD1-CB 3.04Å; C188-C192 HydrophobicContact CB-CB 4.01Å; C188-C192 VanDerWaalsContact SG-CB 3.55Å; H190-C192 PolarHBondContact O-N 2.02Å; C192-F199 VanDerWaalsContact SG-CD2 3.58Å
193I78.8Confident78.6Confident41 Ų4162.3 Ų62.321%0.2134%0.34CS..EExtended strand (participates in β ladder)trans-120.2110.9177.9-61177.2000108.6F199 Y200 R202I193-F199 WeakPolarHBondContact O-CA 3.08Å; I193-Y200 HydrophobicContact CB-CD1 4.11Å; I193-Y200 HydrophobicContact CB-CE1 3.71Å; I193-Y200 HydrophobicContact CB-CE2 4.34Å; I193-Y200 HydrophobicContact CD1-CE1 4.47Å; I193-Y200 HydrophobicContact CD1-CE2 4Å; I193-Y200 WeakPolarHBondContact CD1-OH 3.45Å; I193-Y200 HydrophobicContact CG2-CD1 4.27Å; I193-Y200 HydrophobicContact CG2-CE1 3.53Å; I193-Y200 PolarHBondContact N-O 3.36Å; I193-Y200 PolarHBondContact O-N 2.93Å; I193-R202 HydrophobicContact CD1-CB 4.08Å
194N73.7Confident78.6Confident44 Ų4463 Ų6324%0.23533%0.332CS..EExtended strand (participates in β ladder)trans-78.8139.5178-171.466.5000111.6D177 N179 C181D177-N194 PolarHBondContact OD2-ND2 3.24Å; N179-N194 VanDerWaalsContact CA-OD1 3.24Å; N179-N194 WeakPolarHBondContact CA-OD1 3.49Å; C181-N194 PolarHBondContact SG-N 3.3Å; C181-N194 VanDerWaalsContact SG-N 3.42Å
195T68.3Low77.9Confident54 Ų5462.6 Ų62.633%0.33134%0.338SS..EExtended strand (participates in β ladder)trans-139.3162.3175.7690000109.8D177 G197 T198 Y200D177-T195 VanDerWaalsContact OD1-O 3.04Å; T195-G197 PolarHBondContact O-N 3.06Å; T195-T198 CarbonylContact C-O 3.51Å; T195-T198 VanDerWaalsContact C-O 3.31Å; T195-T198 WeakPolarHBondContact CA-O 3.13Å; T195-T198 WeakPolarHBondContact CB-O 3.34Å; T195-T198 PolarHBondContact N-O 3.42Å; T195-T198 PolarHBondContact O-N 3.28Å; T195-T198 VanDerWaalsContact O-N 3.09Å; T195-T198 WeakPolarHBondContact OG1-CG2 3.47Å; T195-T198 PolarHBondContact OG1-O 2.84Å; T195-Y200 HydrophobicContact CG2-CD1 4.33Å; T195-Y200 HydrophobicContact CG2-CE1 4.2Å
196I66.2Low76.8Confident163 Ų16362 Ų6284%0.83635%0.346SS*.THydrogen-bonded Turntrans-65.6105.1-171.5-58.1176.3000110.8
197G68.6Low76.8Confident57 Ų5765.9 Ų65.959%0.58836%0.362SS*.THydrogen-bonded Turntrans94.63.9178.300000115.5D177 T195D177-G197 PolarHBondContact OD1-N 3.15Å; T195-G197 PolarHBondContact O-N 3.06Å
198T76.3Confident76.5Confident75 Ų7571 Ų7146%0.4637%0.373SS..EExtended strand (participates in β ladder)trans-172.6160.1176.9-1710000112.4T195T195-T198 CarbonylContact C-O 3.51Å; T195-T198 VanDerWaalsContact C-O 3.31Å; T195-T198 WeakPolarHBondContact CA-O 3.13Å; T195-T198 WeakPolarHBondContact CB-O 3.34Å; T195-T198 PolarHBondContact N-O 3.42Å; T195-T198 PolarHBondContact O-N 3.28Å; T195-T198 VanDerWaalsContact O-N 3.09Å; T195-T198 WeakPolarHBondContact OG1-CG2 3.47Å; T195-T198 PolarHBondContact OG1-O 2.84Å
199F84.6Confident75.9Confident43 Ų4373.9 Ų73.919%0.18939%0.388CS..EExtended strand (participates in β ladder)trans-116.2163.8171.973.2-73.9000111.7E180 G186 C192 I193E180-F199 HydrophobicContact CB-CB 4.48Å; E180-F199 HydrophobicContact CB-CD1 3.47Å; E180-F199 VanDerWaalsContact CB-CD1 3.47Å; E180-F199 HydrophobicContact CB-CE1 3.75Å; E180-F199 HydrophobicContact CB-CG 3.95Å; E180-F199 HydrophobicContact CB-CZ 4.45Å; E180-F199 VanDerWaalsContact CD-CD1 3.42Å; E180-F199 HydrophobicContact CG-CD1 3.66Å; E180-F199 HydrophobicContact CG-CE1 3.84Å; E180-F199 WeakPolarHBondContact OE2-CD1 3.05Å; G186-F199 WeakPolarHBondContact O-CE2 3.46Å; G186-F199 WeakPolarHBondContact O-CZ 3.34Å; C192-F199 VanDerWaalsContact SG-CD2 3.58Å; I193-F199 WeakPolarHBondContact O-CA 3.08Å
200Y88.7Confident75.4Confident118 Ų11870.8 Ų70.846%0.46338%0.375SS..EExtended strand (participates in β ladder)trans-140.5155.3166.174.9-85.2000112.3I193 T195 R202I193-Y200 HydrophobicContact CB-CD1 4.11Å; I193-Y200 HydrophobicContact CB-CE1 3.71Å; I193-Y200 HydrophobicContact CB-CE2 4.34Å; I193-Y200 HydrophobicContact CD1-CE1 4.47Å; I193-Y200 HydrophobicContact CD1-CE2 4Å; I193-Y200 WeakPolarHBondContact CD1-OH 3.45Å; I193-Y200 HydrophobicContact CG2-CD1 4.27Å; I193-Y200 HydrophobicContact CG2-CE1 3.53Å; I193-Y200 PolarHBondContact N-O 3.36Å; I193-Y200 PolarHBondContact O-N 2.93Å; T195-Y200 HydrophobicContact CG2-CD1 4.33Å; T195-Y200 HydrophobicContact CG2-CE1 4.2Å; Y200-R202 HydrophobicContact CE2-CB 4.35Å
201C85.2Confident74.4Confident9 Ų978.1 Ų78.16%0.06141%0.409CS..EExtended strand (participates in β ladder)trans-97.9136.5-179.8-53.10000111.3C188 D191 L209 A213C188-C201 WeakPolarHBondContact CA-SG 3.37Å; C188-C201 HydrophobicContact CB-CB 3.61Å; C188-C201 WeakPolarHBondContact CB-SG 3.26Å; C188-C201 WeakPolarHBondContact SG-CA 3.27Å; C188-C201 WeakPolarHBondContact SG-CB 3.21Å; C188-C201 CovalentContact SG-SG 2.02Å; C188-C201 PolarHBondContact SG-SG 2.77Å; D191-C201 CarbonylContact O-C 3.49Å; D191-C201 WeakPolarHBondContact O-CA 3.28Å; C201-L209 HydrophobicContact CB-CD1 3.81Å; C201-A213 VanDerWaalsContact CB-O 3.3Å; C201-A213 WeakPolarHBondContact CB-O 3.44Å; C201-A213 PolarHBondContact SG-O 3.2Å
202R77.5Confident73.9Confident131 Ų13181.6 Ų81.649%0.49443%0.427SS..EExtended strand (participates in β ladder)trans-121.9122.5178.9179.7-174.972.2-171.51.6110.6H190 D191 I193 Y200H190-R202 VanDerWaalsContact CB-O 3.29Å; H190-R202 WeakPolarHBondContact CB-O 3.44Å; D191-R202 HydrophobicContact CB-CB 4.25Å; D191-R202 PolarHBondContact N-O 3.39Å; D191-R202 PolarHBondContact O-N 3.4Å; D191-R202 IonicContact OD2-CZ 3.83Å; D191-R202 IonicContact OD2-NE 2.85Å; D191-R202 PolarHBondContact OD2-NE 2.87Å; D191-R202 IonicContact OD2-NH2 2.74Å; D191-R202 PolarHBondContact OD2-NH2 3.15Å; I193-R202 HydrophobicContact CD1-CB 4.08Å; Y200-R202 HydrophobicContact CE2-CB 4.35Å
203C82Confident73.1Confident26 Ų2683.3 Ų83.318%0.17644%0.443CS..PPolyproline II helixtrans-80.7144.6178.3-55.60000113.1F207 L209 C216C203-F207 HydrophobicContact CB-CB 4.11Å; C203-L209 WeakPolarHBondContact SG-CA 3Å; C203-L209 VanDerWaalsContact SG-CD1 3.54Å; C203-L209 PolarHBondContact SG-N 3.36Å; C203-C216 WeakPolarHBondContact CA-SG 3.49Å; C203-C216 HydrophobicContact CB-CB 3.83Å; C203-C216 WeakPolarHBondContact CB-SG 3.41Å; C203-C216 WeakPolarHBondContact SG-CB 3.48Å; C203-C216 CovalentContact SG-SG 2.03Å; C203-C216 PolarHBondContact SG-SG 2.87Å
204W74.3Confident73.2Confident114 Ų11485.4 Ų85.443%0.43245%0.45SS..PPolyproline II helixtrans-64.8152.5169.8-55.2-17.6000111.9H190 D191 G206 F207H190-W204 HydrophobicContact CB-CD2 4.47Å; H190-W204 HydrophobicContact CB-CG 4.3Å; H190-W204 AromaticContact CD2-CD2 3.69Å; H190-W204 AromaticContact CD2-CE2 3.86Å; H190-W204 AromaticContact CD2-CE3 3.86Å; H190-W204 AromaticContact CG-CD2 3.98Å; H190-W204 AromaticContact CG-CG 3.97Å; H190-W204 PolarHBondContact ND1-N 2.79Å; H190-W204 AromaticContact NE2-CD2 3.99Å; H190-W204 AromaticContact NE2-CE3 3.8Å; D191-W204 PolarHBondContact OD1-NE1 2.83Å; W204-G206 PolarHBondContact O-N 2.81Å; W204-F207 PolarHBondContact O-N 3.03Å
205P57.1Low73.5Confident135 Ų13584.7 Ų84.788%0.87745%0.451SS*.THydrogen-bonded Turntrans-52.5134.2-179-28.335.9000113.6
206G54.5Low73.7Confident52 Ų5282.4 Ų82.454%0.53644%0.437SS..THydrogen-bonded Turntrans100.4-22.5-176.500000114.4W204W204-G206 PolarHBondContact O-N 2.81Å
207F73.4Confident73.8Confident88 Ų8877.2 Ų77.239%0.38641%0.41SS..EExtended strand (participates in β ladder)trans-99.7158.3174.1-62.7-102.2000110.7H190 C203 W204 C216H190-F207 AromaticContact CE1-CD1 3.96Å; H190-F207 AromaticContact CE1-CD2 3.88Å; H190-F207 AromaticContact CE1-CG 3.65Å; C203-F207 HydrophobicContact CB-CB 4.11Å; W204-F207 PolarHBondContact O-N 3.03Å; F207-C216 HydrophobicContact CB-CB 4.24Å
208R72.7Confident72.9Confident135 Ų13576.2 Ų76.251%0.50940%0.4SS..EExtended strand (participates in β ladder)trans-118154.7166.972.2172.7-166.8163.49.9109.7C216 I217R208-C216 CarbonylContact O-C 3.57Å; R208-C216 VanDerWaalsContact O-CA 3.28Å; R208-C216 WeakPolarHBondContact O-CA 3.48Å; R208-I217 HydrophobicContact CG-CD1 4.27Å; R208-I217 HydrophobicContact CG-CG1 3.83Å; R208-I217 PolarHBondContact N-O 3.31Å; R208-I217 PolarHBondContact O-N 3.33Å
209L74.5Confident71.4Confident70 Ų7080.5 Ų80.537%0.36641%0.412SS..EExtended strand (participates in β ladder)trans-66.9138171.4-157.268000108.7C201 C203 A213C201-L209 HydrophobicContact CB-CD1 3.81Å; C203-L209 WeakPolarHBondContact SG-CA 3Å; C203-L209 VanDerWaalsContact SG-CD1 3.54Å; C203-L209 PolarHBondContact SG-N 3.36Å; L209-A213 HydrophobicContact CD2-CB 4.31Å
210D71.5Confident69.3Low46 Ų4683.8 Ų83.825%0.24644%0.441CS..  trans-85.4172.3176.3-148.6-11.2000111.2D212 A213 A215 I217D210-D212 PolarHBondContact O-N 3.13Å; D210-D212 VanDerWaalsContact O-N 3.15Å; D210-A213 PolarHBondContact O-N 3.35Å; D210-A215 HydrophobicContact CB-CB 3.81Å; D210-A215 PolarHBondContact N-O 2.02Å; D210-I217 HydrophobicContact CB-CD1 4.24Å; D210-I217 HydrophobicContact CB-CG1 3.99Å; D210-I217 HydrophobicContact CB-CG2 4.27Å; D210-I217 WeakPolarHBondContact OD1-CD1 2.99Å; D210-I217 WeakPolarHBondContact OD2-CG2 3.24Å
211H67.6Low66.5Low173 Ų17390 Ų9080%0.80146%0.463SS*.THydrogen-bonded Turntrans-61.1-23.8-177.2-73.1-57.6000114.4A213H211-A213 PolarHBondContact O-N 2.67Å; H211-A213 VanDerWaalsContact O-N 3.11Å
212D69.6Low63.8Low118 Ų11897.4 Ų97.463%0.63150%0.502SS*.THydrogen-bonded Turntrans-68.1-3.6173.7-59.7-12.8000113.5D210 K214D210-D212 PolarHBondContact O-N 3.13Å; D210-D212 VanDerWaalsContact O-N 3.15Å; D212-K214 HydrophobicContact CB-CB 4.37Å; D212-K214 WeakPolarHBondContact O-CG 3.28Å; D212-K214 PolarHBondContact O-N 3.16Å
213A70.8Confident61.5Low57 Ų5798.5 Ų98.547%0.47152%0.517SS..SBendtrans55.313.2-170.500000114.6C201 L209 D210 H211C201-A213 VanDerWaalsContact CB-O 3.3Å; C201-A213 WeakPolarHBondContact CB-O 3.44Å; C201-A213 PolarHBondContact SG-O 3.2Å; L209-A213 HydrophobicContact CD2-CB 4.31Å; D210-A213 PolarHBondContact O-N 3.35Å; H211-A213 PolarHBondContact O-N 2.67Å; H211-A213 VanDerWaalsContact O-N 3.11Å
214K81Confident58.8Low85 Ų85104.8 Ų104.837%0.3754%0.542SS..SBendtrans-130.2-52.9-170-77.3-173.3-175.3-151.80112.9G186 G187 H189 D212G186-K214 WeakPolarHBondContact O-CE 3.43Å; G186-K214 PolarHBondContact O-NZ 2.04Å; G187-K214 WeakPolarHBondContact O-CB 3.44Å; H189-K214 WeakPolarHBondContact CB-O 3.42Å; H189-K214 PolarHBondContact N-O 3.39Å; D212-K214 HydrophobicContact CB-CB 4.37Å; D212-K214 WeakPolarHBondContact O-CG 3.28Å; D212-K214 PolarHBondContact O-N 3.16Å
215A79Confident56.4Low30 Ų30106.9 Ų106.925%0.24856%0.561CS.*  trans-64.8150.6172.400000111.2D210D210-A215 HydrophobicContact CB-CB 3.81Å; D210-A215 PolarHBondContact N-O 2.02Å
216C73.1Confident55Low5 Ų5105.3 Ų105.33%0.03455%0.553CS.*EExtended strand (participates in β ladder)trans-123.6104174.2-72.20000109.2H189 H190 C203 F207 R208H189-C216 HydrophobicContact CB-CB 4.37Å; H189-C216 PolarHBondContact ND1-N 3.46Å; H189-C216 PolarHBondContact ND1-O 2.97Å; H190-C216 VanDerWaalsContact CE1-CB 3.49Å; H190-C216 WeakPolarHBondContact CE1-CB 3.02Å; H190-C216 WeakPolarHBondContact ND1-CB 3.44Å; H190-C216 PolarHBondContact ND1-SG 3.09Å; C203-C216 WeakPolarHBondContact CA-SG 3.49Å; C203-C216 HydrophobicContact CB-CB 3.83Å; C203-C216 WeakPolarHBondContact CB-SG 3.41Å; C203-C216 WeakPolarHBondContact SG-CB 3.48Å; C203-C216 CovalentContact SG-SG 2.03Å; C203-C216 PolarHBondContact SG-SG 2.87Å; F207-C216 HydrophobicContact CB-CB 4.24Å; R208-C216 CarbonylContact O-C 3.57Å; R208-C216 VanDerWaalsContact O-CA 3.28Å; R208-C216 WeakPolarHBondContact O-CA 3.48Å
217I66.9Low53.6Low55 Ų55112.5 Ų112.528%0.28256%0.564SS.*EExtended strand (participates in β ladder)trans-88.8136.1-177.946.3169.1000111.9R208 D210R208-I217 HydrophobicContact CG-CD1 4.27Å; R208-I217 HydrophobicContact CG-CG1 3.83Å; R208-I217 PolarHBondContact N-O 3.31Å; R208-I217 PolarHBondContact O-N 3.33Å; D210-I217 HydrophobicContact CB-CD1 4.24Å; D210-I217 HydrophobicContact CB-CG1 3.99Å; D210-I217 HydrophobicContact CB-CG2 4.27Å; D210-I217 WeakPolarHBondContact OD1-CD1 2.99Å; D210-I217 WeakPolarHBondContact OD2-CG2 3.24Å
218G49.9Very low51.2Low36 Ų36113.3 Ų113.337%0.37158%0.579SS.*EExtended strand (participates in β ladder)trans-70.5147.1174.600000111.2S220G218-S220 VanDerWaalsContact C-N 3.27Å; G218-S220 PolarHBondContact O-N 3.26Å
219K46.4Very low48.9Very low164 Ų164114.8 Ų114.871%0.71359%0.594SS**  trans-73.475.3177.8-66.8-177.2179.2-176.40111.6
220S38.8Very low46.5Very low113 Ų113118.1 Ų118.179%0.7961%0.612SS**  trans-73.2127.7179.951.40000112.5G218G218-S220 VanDerWaalsContact C-N 3.27Å; G218-S220 PolarHBondContact O-N 3.26Å
221R31.1Very low44.3Very low247 Ų247123.7 Ų123.793%0.93264%0.636SS**  trans-101.289174.1-87.4-176.7158.8-171.2-5.1110.7
222L28.8Very low42.1Very low166 Ų166120.1 Ų120.187%0.86964%0.637SS**  trans-170.497.7167-110.7156.5000109.7
223N28.5Very low39.9Very low154 Ų154123.5 Ų123.582%0.82465%0.646SS**  trans-168.340168.7-110.5-19.2000116.8
224F25.8Very low37.6Very low157 Ų157127.2 Ų127.269%0.68966%0.657SS**SBendtrans-15273.7162.9-147.5-89.1000114.7R227F224-R227 HydrophobicContact CE1-CB 4.25Å; F224-R227 HydrophobicContact CE2-CB 3.96Å; F224-R227 HydrophobicContact CE2-CG 4.49Å; F224-R227 HydrophobicContact CZ-CB 3.77Å; F224-R227 HydrophobicContact CZ-CG 4.46Å
225L24.5Very low34.8Very low158 Ų158133.4 Ų133.483%0.82768%0.678SS**SBendtrans-139.4-18.2162.8-102.9171.2000113.2R227L225-R227 VanDerWaalsContact C-N 3.26Å; L225-R227 PolarHBondContact O-N 2.75Å
226S26.4Very low32.1Very low102 Ų102139.7 Ų139.771%0.71370%0.702SS**THydrogen-bonded Turntrans-73.2-9.5176.145.10000114.7
227R25.8Very low29.7Very low203 Ų203146 Ų14677%0.76673%0.731SS**THydrogen-bonded Turntrans-98.712.3-169.6-136.1-178.5-168.5-1561.9116.4F224 L225F224-R227 HydrophobicContact CE1-CB 4.25Å; F224-R227 HydrophobicContact CE2-CB 3.96Å; F224-R227 HydrophobicContact CE2-CG 4.49Å; F224-R227 HydrophobicContact CZ-CB 3.77Å; F224-R227 HydrophobicContact CZ-CG 4.46Å; L225-R227 VanDerWaalsContact C-N 3.26Å; L225-R227 PolarHBondContact O-N 2.75Å
228C22.2Very low27.5Very low106 Ų106150.1 Ų150.172%0.71675%0.75SS**SBendtrans-132.412.7171.9-144.20000114.6L230C228-L230 VanDerWaalsContact C-N 3.27Å; C228-L230 PolarHBondContact O-N 2.93Å
229M24.1Very low26.2Very low165 Ų165154.2 Ų154.281%0.81376%0.763SS**SBendtrans-86.57.5172.6-67.9-67.8-73.500113.3
230L24.7Very low25.1Very low141 Ų141151 Ų15174%0.73875%0.753SS**SBendtrans-108.6-35.4-168.6-146.870.5000114.2C228C228-L230 VanDerWaalsContact C-N 3.27Å; C228-L230 PolarHBondContact O-N 2.93Å
231E24.9Very low24.2Very low163 Ų163148.8 Ų148.876%0.76274%0.736SS**G310 helixtrans-88.5-1.2-173.3-67.1-58.3141.200114.6K233E231-K233 PolarHBondContact O-N 3.46Å
232A22.7Very low23.8Very low98 Ų98144.1 Ų144.181%0.8173%0.729SS**G310 helixtrans-83.79.3177.100000114
233K22.7Very low23.5Very low189 Ų189138.9 Ų138.982%0.82271%0.71SS**G310 helixtrans-10616.2-171.1-99.5-171.8176.5-176.60116.3E231E231-K233 PolarHBondContact O-N 3.46Å
234L23.4Very low23.3Very low135 Ų135138.8 Ų138.871%0.70771%0.709SS**SBendtrans-131.8104.1169.2-8698.7000114.2
235R21.4Very low23.1Very low215 Ų215138.9 Ų138.981%0.81171%0.709SS**  trans75.1116.9150.7-54.7175.6-173.1-162.90.1115.3
236H21.7Very low22.9Very low161 Ų161134.5 Ų134.575%0.74569%0.69SS**  57.5128.479.5-74.7-109.9000112.4
237H22.8Very low22.7Very low139 Ų139139.1 Ų139.164%0.64470%0.698SS**  cis-15715720.5-116.8-67.8000112.7
238M21.9Very low22.4Very low141 Ų141135.3 Ų135.370%0.69570%0.7SS**  trans52.6109.5159.6-50.1-37.6-16100119.4
239L21.3Very low22.3Very low122 Ų122133.8 Ų133.864%0.63969%0.691SS**  68.6120.880-72.9171.7000116.3
240N23.3Very low22.1Very low95 Ų95134.6 Ų134.651%0.50869%0.69SS.*  -179.987.8127.8-162.241.1000114.6A15 V16A15-N240 CarbonylContact C-O 3.32Å; A15-N240 WeakPolarHBondContact CA-O 3.03Å; A15-N240 HydrophobicContact CB-CB 3.97Å; A15-N240 WeakPolarHBondContact CB-O 3.47Å; V16-N240 PolarHBondContact N-O 3.49Å; V16-N240 VanDerWaalsContact N-O 3.15Å; V16-N240 CarbonylContact O-C 3.5Å; V16-N240 PolarHBondContact O-N 2.81Å
241T20.5Very low21.9Very low68 Ų68133.5 Ų133.542%0.41768%0.682SS.*  trans62.1118.4149.757.60000123.1A15 V16 A243A15-T241 CarbonylContact O-C 3.55Å; V16-T241 PolarHBondContact O-N 3.17Å; T241-A243 PolarHBondContact O-N 3.37Å
242N22.9Very low21.7Very low148 Ų148134.8 Ų134.879%0.79169%0.69SS**  trans77.40.4134.3-55.2-2.4000120.8
243A23.3Very low21.7Very low57 Ų57133.1 Ų133.147%0.47167%0.672SS.*  trans-82.1123.3167.700000112.7T241 F245T241-A243 PolarHBondContact O-N 3.37Å; A243-F245 PolarHBondContact O-N 3.2Å
244L24Very low21.6Very low152 Ų152129.3 Ų129.380%0.79667%0.665SS**  trans48.464.2145.6-62.2166.9000118.3
245F21.3Very low21.5Very low158 Ų158129.6 Ų129.669%0.69367%0.667SS**  -65.6116117.4-93-107.1000105.4A243A243-F245 PolarHBondContact O-N 3.2Å
246P19.9Very low21.5Very low67 Ų67122.3 Ų122.344%0.43565%0.653SS.*  -151.370.386.139.4-19000114.9
247F21.6Very low21.6Very low199 Ų199121.7 Ų121.787%0.87366%0.655SS**SBendtrans-142.1110.7161.9-83-82.3000108.6
248C20.1Very low21.8Very low122 Ų122119 Ų11982%0.82465%0.645SS**SBendcis-111.3106.6-1.6-67.60000110.6
249S20.6Very low21.7Very low75 Ų75118.6 Ų118.652%0.52464%0.642SS.*  trans-148.864.9169.4-73.30000110.1
250F19.2Very low22.1Very low181 Ų181118.8 Ų118.879%0.79464%0.641SS**SBendtrans-147.4108.3165.9-136.2-99.8000110.1
251Q20.3Very low22.6Very low118 Ų118114.7 Ų114.755%0.55162%0.62SS**  trans63.8121.3165.5-48.8-84.3-8800116.5S253Q251-S253 PolarHBondContact NE2-OG 2.99Å; Q251-S253 PolarHBondContact OE1-OG 3.42Å
252M21.5Very low22.8Very low191 Ų191115.4 Ų115.494%0.94162%0.624SS**  cis54.840.9-9.2-76.2-129.668.800118.9
253S22.6Very low23.4Very low63 Ų63109 Ų10944%0.44159%0.59SS.*  trans-173.9160.7142.842.60000109.7Q251Q251-S253 PolarHBondContact NE2-OG 2.99Å; Q251-S253 PolarHBondContact OE1-OG 3.42Å
254T20.2Very low24.1Very low108 Ų108106.5 Ų106.566%0.66357%0.569SS**  trans34.4106.8158.954.50000116
255N21.5Very low24.2Very low142 Ų142101.2 Ų101.276%0.75954%0.541SS*.  -179174.250.9-117.1-36.2000110.7N257N255-N257 CarbonylContact C-O 3.48Å; N255-N257 PolarHBondContact O-N 3.04Å
256A21.4Very low25.1Very low61 Ų6194 Ų9450%0.50451%0.51SS..  trans38.470.9142.500000117.6L258A256-L258 VanDerWaalsContact CA-N 3.3Å; A256-L258 HydrophobicContact CB-CB 4.46Å; A256-L258 HydrophobicContact CB-CD1 3.81Å; A256-L258 HydrophobicContact CB-CD2 3.98Å; A256-L258 HydrophobicContact CB-CG 4.28Å
257N22.7Very low25.2Very low148 Ų14893.5 Ų93.579%0.79151%0.506SS*.SBendcis-35.499.619.4-63.1-5000115.6N255N255-N257 CarbonylContact C-O 3.48Å; N255-N257 PolarHBondContact O-N 3.04Å
258L27.8Very low25.2Very low84 Ų8485 Ų8544%0.4447%0.471SS..  cis61.1107.425.2-104.142.8000109.5A256 V262A256-L258 VanDerWaalsContact CA-N 3.3Å; A256-L258 HydrophobicContact CB-CB 4.46Å; A256-L258 HydrophobicContact CB-CD1 3.81Å; A256-L258 HydrophobicContact CB-CD2 3.98Å; A256-L258 HydrophobicContact CB-CG 4.28Å; L258-V262 WeakPolarHBondContact CD2-O 3.36Å; L258-V262 WeakPolarHBondContact CG-O 3.36Å
259Q19.3Very low25.6Very low132 Ų13282.9 Ų82.962%0.61745%0.454SS*.SBendcis48.160.623.4-129.4-64.1-10.500111.4V262Q259-V262 WeakPolarHBondContact O-CB 3.38Å
260M30.6Very low25.8Very low126 Ų12683.5 Ų83.562%0.62146%0.464SS*.THydrogen-bonded Turncis-161.742.6-9-125.3-177.9-48.700106.8V262 G322M260-V262 VanDerWaalsContact N-N 3.13Å; M260-G322 VanDerWaalsContact C-CA 3.45Å; M260-G322 CarbonylContact C-O 3.3Å; M260-G322 CarbonylContact O-C 3.58Å; M260-G322 WeakPolarHBondContact O-CA 3.37Å
261A32.8Very low26.6Very low9 Ų978.2 Ų78.27%0.07444%0.441CS..THydrogen-bonded Turntrans43.470.1-132.300000108.6P305 G322A261-P305 HydrophobicContact CB-CB 3.88Å; A261-P305 HydrophobicContact CB-CG 3.55Å; A261-P305 WeakPolarHBondContact O-CB 3.06Å; A261-P305 WeakPolarHBondContact O-CG 2.97Å; A261-G322 VanDerWaalsContact CB-O 3.23Å; A261-G322 WeakPolarHBondContact CB-O 3.04Å; A261-G322 PolarHBondContact N-O 3.19Å
262V24.8Very low27.2Very low82 Ų8276.5 Ų76.550%0.49744%0.438SS..SBend-50.891.174.1-165.50000115.9L258 Q259 M260L258-V262 WeakPolarHBondContact CD2-O 3.36Å; L258-V262 WeakPolarHBondContact CG-O 3.36Å; Q259-V262 WeakPolarHBondContact O-CB 3.38Å; M260-V262 VanDerWaalsContact N-N 3.13Å
263V36.6Very low27.7Very low15 Ų1570.9 Ų70.99%0.09142%0.422CS..SBendcis-167.3120.2-12.6127.9000096.5I265 P305 E308 T310V263-I265 WeakPolarHBondContact O-CD1 3.38Å; V263-P305 HydrophobicContact CB-CB 4.28Å; V263-P305 HydrophobicContact CG2-CB 3.37Å; V263-E308 HydrophobicContact CB-CB 4.39Å; V263-E308 HydrophobicContact CG1-CB 3.65Å; V263-E308 HydrophobicContact CG2-CB 3.83Å; V263-E308 HydrophobicContact CG2-CG 4.27Å; V263-T310 HydrophobicContact CG1-CG2 4.12Å; V263-T310 WeakPolarHBondContact CG1-OG1 3.25Å
264N37Very low28.5Very low3 Ų372.8 Ų72.82%0.01644%0.435CS..  cis-154.520.117.2-57.4-28.6000108.7P305 E308 A324N264-P305 PolarHBondContact ND2-O 2.98Å; N264-P305 WeakPolarHBondContact OD1-CA 3.49Å; N264-P305 WeakPolarHBondContact OD1-CB 2.99Å; N264-P305 PolarHBondContact OD1-O 2.03Å; N264-E308 PolarHBondContact ND2-O 3.38Å; N264-A324 VanDerWaalsContact C-N 3.29Å; N264-A324 HydrophobicContact CB-CB 4.06Å; N264-A324 CarbonylContact O-C 3.57Å; N264-A324 WeakPolarHBondContact O-CA 3.02Å; N264-A324 WeakPolarHBondContact O-CB 3.28Å; N264-A324 PolarHBondContact O-N 3.24Å
265I25.9Very low29.3Very low41 Ų4172 Ų7221%0.2144%0.44CS..  -126.5140.4-112.2-99.9135.6000116.7V263 V267 V311 R323V263-I265 WeakPolarHBondContact O-CD1 3.38Å; I265-V267 WeakPolarHBondContact O-CG2 3.42Å; I265-V311 HydrophobicContact CD1-CB 3.34Å; I265-V311 HydrophobicContact CD1-CG2 3.28Å; I265-V311 HydrophobicContact CG1-CB 3.77Å; I265-V311 HydrophobicContact CG1-CG2 3.79Å; I265-R323 WeakPolarHBondContact O-CG 3.28Å; I265-R323 PolarHBondContact O-NE 3.28Å
266V40.5Very low30.3Very low7 Ų770.2 Ų70.24%0.04244%0.444CS..  cis58.651.337.1-177.50000110.3S268 C326 V339V266-S268 WeakPolarHBondContact O-CB 3.27Å; V266-C326 WeakPolarHBondContact CG1-SG 3.47Å; V266-C326 HydrophobicContact CG2-CB 4.22Å; V266-C326 WeakPolarHBondContact CG2-SG 3.25Å; V266-V339 HydrophobicContact CG1-CB 4.36Å; V266-V339 HydrophobicContact CG1-CG2 3.24Å
267V22.5Very low31.3Very low57 Ų5772 Ų7235%0.34545%0.453SS..  cis35.853.132.4-165.40000110.1I265 R323 K338I265-V267 WeakPolarHBondContact O-CG2 3.42Å; V267-R323 VanDerWaalsContact CB-NH2 3.32Å; V267-K338 WeakPolarHBondContact O-CD 3.42Å
268S21.9Very low32.9Very low20 Ų2068.7 Ų68.714%0.1445%0.446CS..  cis16.4108.731.5-71.20000120.4V266 D337 K338 V339V266-S268 WeakPolarHBondContact O-CB 3.27Å; S268-D337 VanDerWaalsContact CA-O 3.23Å; S268-D337 WeakPolarHBondContact CA-O 3.23Å; S268-D337 WeakPolarHBondContact CB-O 3.4Å; S268-D337 PolarHBondContact OG-O 3.5Å; S268-K338 PolarHBondContact N-O 2.93Å; S268-K338 VanDerWaalsContact OG-C 3.26Å; S268-V339 VanDerWaalsContact OG-CB 3.27Å; S268-V339 WeakPolarHBondContact OG-CB 3.46Å; S268-V339 WeakPolarHBondContact OG-CG2 3.41Å; S268-V339 PolarHBondContact OG-N 2.8Å
269T28.6Very low34.2Very low77 Ų7770.5 Ų70.547%0.47246%0.463SS..  trans76.6132.1-179.195.80000114.8K271 V272T269-K271 PolarHBondContact N-O 3.15Å; T269-V272 WeakPolarHBondContact CA-O 3.42Å; T269-V272 WeakPolarHBondContact CB-O 3.28Å; T269-V272 WeakPolarHBondContact CG2-O 3.35Å; T269-V272 PolarHBondContact N-O 2.87Å
270A25.3Very low33.9Very low88 Ų8872.5 Ų72.573%0.72748%0.477SS*.SBendcis-56.7126.5-49.400000107.2K338A270-K338 WeakPolarHBondContact O-CE 3.35Å; A270-K338 PolarHBondContact O-NZ 3.36Å
271K35Very low34.2Very low71 Ų7171.1 Ų71.131%0.30949%0.486SS..SBendcis-115.1148.933.3-177.5-159.9175.1-140.80105.3T269 L334 S335 Y336 D337T269-K271 PolarHBondContact N-O 3.15Å; K271-L334 PolarHBondContact NZ-O 2.83Å; K271-S335 PolarHBondContact NZ-O 3.17Å; K271-Y336 VanDerWaalsContact C-C 3.43Å; K271-Y336 CarbonylContact C-O 3.53Å; K271-Y336 WeakPolarHBondContact CA-O 3.14Å; K271-Y336 WeakPolarHBondContact CB-O 3.02Å; K271-Y336 HydrophobicContact CD-CD1 3.92Å; K271-Y336 HydrophobicContact CD-CE1 4.29Å; K271-Y336 HydrophobicContact CD-CG 4.11Å; K271-Y336 VanDerWaalsContact CD-O 3.24Å; K271-Y336 WeakPolarHBondContact CD-O 3.25Å; K271-Y336 VanDerWaalsContact CE-CD1 3.46Å; K271-Y336 VanDerWaalsContact CE-CG 3.45Å; K271-Y336 HydrophobicContact CG-CD1 3.34Å; K271-Y336 HydrophobicContact CG-CE1 3.97Å; K271-Y336 HydrophobicContact CG-CG 3.83Å; K271-Y336 WeakPolarHBondContact CG-O 3.13Å; K271-Y336 CarbonylContact O-C 3.37Å; K271-D337 CarbonylContact O-C 3.42Å; K271-D337 VanDerWaalsContact O-C 3.23Å
272V33.4Very low34.7Very low82 Ų8276 Ų7650%0.49752%0.519SS..SBendcis-85.9-166.2-49.6-155.20000109.2T269 Y336T269-V272 WeakPolarHBondContact CA-O 3.42Å; T269-V272 WeakPolarHBondContact CB-O 3.28Å; T269-V272 WeakPolarHBondContact CG2-O 3.35Å; T269-V272 PolarHBondContact N-O 2.87Å; V272-Y336 HydrophobicContact CG2-CD1 4.32Å; V272-Y336 HydrophobicContact CG2-CG 4.42Å; V272-Y336 PolarHBondContact N-O 3.06Å
273A30.8Very low35.5Very low72 Ų7275.8 Ų75.860%0.59552%0.522SS*.  trans-65.4174.3161.100000111.3
274S40.6Very low35.1Very low103 Ų10385.3 Ų85.372%0.7256%0.557SS**  cis-173164.644.348.50000111.7
275A37.1Very low34.6Very low93 Ų9391.6 Ų91.677%0.76959%0.59SS**  trans54.159.7179.600000113.3
276A41.3Very low34.9Very low103 Ų10395.6 Ų95.685%0.85161%0.608SS**  -56.5101.510200000114.4
277S42.6Very low34Very low98 Ų98101.4 Ų101.469%0.68564%0.643SS**  trans-107.5130.5131.4-44.60000104.3
278A57.3Low34.2Very low79 Ų79102.3 Ų102.365%0.65366%0.656SS**  cis51.56732.800000113.8
279P54.9Low34.9Very low123 Ų123105.6 Ų105.680%0.79969%0.685SS**  trans-62.7164.6162.3-17.632.7000112.2
280L12.1Very low35.1Very low174 Ų174105.9 Ų105.991%0.91170%0.695SS**  trans-119.8111.5-170.7-63.8174.7000113.3
281A37.9Very low35Very low97 Ų97106.5 Ų106.580%0.80269%0.689SS**  trans-147.7139.1162.400000108.1
282S43.2Very low34.4Very low111 Ų111110.5 Ų110.578%0.77671%0.714SS**  cis82.5121.518.7-161.70000115.4
283S41Very low34.6Very low78 Ų78112.9 Ų112.955%0.54573%0.728SS.*  cis-163.3168-1657.90000111.2
284Y28.9Very low34.4Very low214 Ų214112.5 Ų112.584%0.83972%0.721SS**  trans59.5-155.6162-95.1-83.9000115.2
285I26.1Very low33.6Very low135 Ų135116.9 Ų116.969%0.69273%0.727SS**  trans68.474.6154.6-39.7-174.9000116.1
286Q32.1Very low33Very low126 Ų126120 Ų12059%0.58973%0.73SS**  cis-163.5143.1-12.5-112.5128.19.600109.6
287T21.7Very low32.4Very low129 Ų129120 Ų12079%0.79173%0.73SS**THydrogen-bonded Turntrans17.899.1157.752.40000118.8A289T287-A289 PolarHBondContact O-N 3.29Å
288A25.7Very low31.5Very low75 Ų75124 Ų12462%0.6274%0.735SS**THydrogen-bonded Turntrans57.9-7.5161.800000119V291A288-V291 WeakPolarHBondContact O-CB 3.35Å; A288-V291 PolarHBondContact O-N 2.97Å
289A37.5Very low29.8Very low90 Ų90131.9 Ų131.974%0.74475%0.748SS**THydrogen-bonded Turntrans-113.875.917000000107.7T287T287-A289 PolarHBondContact O-N 3.29Å
290A33.4Very low28.6Very low82 Ų82135.2 Ų135.268%0.67875%0.753SS**THydrogen-bonded Turn-131.65763.900000116.6L292A290-L292 PolarHBondContact O-N 3.46Å; A290-L292 VanDerWaalsContact O-N 3.16Å
291V23.5Very low29.8Very low101 Ų101133.6 Ų133.661%0.61275%0.745SS**THydrogen-bonded Turntrans-758.2168.61750000112.1A288 S294A288-V291 WeakPolarHBondContact O-CB 3.35Å; A288-V291 PolarHBondContact O-N 2.97Å; V291-S294 VanDerWaalsContact C-OG 3.25Å; V291-S294 PolarHBondContact O-OG 2.04Å
292L21.4Very low30Very low156 Ų156135.1 Ų135.182%0.81775%0.747SS**THydrogen-bonded Turntrans-12620.5-178.5-70.4174.7000115.2A290 S294A290-L292 PolarHBondContact O-N 3.46Å; A290-L292 VanDerWaalsContact O-N 3.16Å; L292-S294 VanDerWaalsContact C-CB 3.45Å
293V37.3Very low30.5Very low131 Ų131135.9 Ų135.979%0.79474%0.741SS**  trans-143.770.4156.7-167.80000108.8
294S27.3Very low31.3Very low64 Ų64135.6 Ų135.645%0.44873%0.733SS.*  cis66.196.225.1-56.70000115V291 L292V291-S294 VanDerWaalsContact C-OG 3.25Å; V291-S294 PolarHBondContact O-OG 2.04Å; L292-S294 VanDerWaalsContact C-CB 3.45Å
295F22.7Very low33Very low195 Ų195125.4 Ų125.486%0.85569%0.693SS**  trans75.6153.9168.6-61.6-88.2000118.9
296I24.6Very low35Very low160 Ų160120.9 Ų120.982%0.82167%0.673SS**  trans69.170.3167.7-27.9180000118.4
297A28.9Very low36.7Very low103 Ų103121.9 Ų121.985%0.85168%0.678SS**  trans-152.571.1152.200000111.3
298F23.5Very low38.2Very low181 Ų181120.3 Ų120.379%0.79466%0.662SS**  trans-84.8162.9175.1-83.6-111.2000111.7
299W22.2Very low39.6Very low245 Ų245126.1 Ų126.193%0.92867%0.673SS**  trans80.787.3169.8-5298.8000118.4
300Q29.5Very low40.5Very low193 Ų193126.4 Ų126.490%0.90267%0.666SS**  trans-153.8168.9146.8-115.6160.7-0.500112
301N37.1Very low41.5Very low139 Ų139125.3 Ų125.374%0.74365%0.65SS**PPolyproline II helixtrans-82.1161.3-152.4-64.7-56.8000115.8
302P42Very low43.6Very low130 Ų130128.4 Ų128.484%0.84466%0.655SS**PPolyproline II helixtrans-61.5139.4175-20.433.2000112.5
303I53.8Low46.1Very low127 Ų127122.2 Ų122.265%0.65163%0.625SS**PPolyproline II helixtrans-93.4121.7-173-61.1169.5000109.2P305I303-P305 WeakPolarHBondContact O-CD 3.07Å
304D57.8Low47.9Very low72 Ų72121.3 Ų121.339%0.38561%0.612SS.*PPolyproline II helixtrans-71.1118.6170.1176.946.3000109.2Q307D304-Q307 HydrophobicContact CB-CG 4.15Å; D304-Q307 WeakPolarHBondContact O-CB 3.42Å; D304-Q307 VanDerWaalsContact O-CG 3.32Å; D304-Q307 WeakPolarHBondContact O-CG 3.44Å; D304-Q307 PolarHBondContact O-N 2.85Å; D304-Q307 WeakPolarHBondContact OD2-CG 3.47Å; D304-Q307 PolarHBondContact OD2-NE2 2.95Å
305P64.8Low50.4Low0 Ų0119.8 Ų119.80%060%0.598CS.*G310 helixtrans-92.6-21.2-160.340.6-39000111.3A261 V263 N264 I303 Q307 E308 N319A261-P305 HydrophobicContact CB-CB 3.88Å; A261-P305 HydrophobicContact CB-CG 3.55Å; A261-P305 WeakPolarHBondContact O-CB 3.06Å; A261-P305 WeakPolarHBondContact O-CG 2.97Å; V263-P305 HydrophobicContact CB-CB 4.28Å; V263-P305 HydrophobicContact CG2-CB 3.37Å; N264-P305 PolarHBondContact ND2-O 2.98Å; N264-P305 WeakPolarHBondContact OD1-CA 3.49Å; N264-P305 WeakPolarHBondContact OD1-CB 2.99Å; N264-P305 PolarHBondContact OD1-O 2.03Å; I303-P305 WeakPolarHBondContact O-CD 3.07Å; P305-Q307 PolarHBondContact O-N 3.45Å; P305-E308 PolarHBondContact O-N 3.21Å; P305-N319 WeakPolarHBondContact CD-ND2 3.4Å
306C68.8Low53.2Low40 Ų40114.7 Ų114.727%0.2758%0.576SS.*G310 helixtrans-57.1-10168.3-68.80000113.2C317 A324C306-C317 HydrophobicContact CB-CB 4.05Å; C306-C317 WeakPolarHBondContact CB-SG 3.48Å; C306-C317 WeakPolarHBondContact SG-CB 3.48Å; C306-C317 CovalentContact SG-SG 2.06Å; C306-C317 PolarHBondContact SG-SG 3.19Å; C306-A324 VanDerWaalsContact SG-CB 3.57Å
307Q67.1Low55.7Low146 Ų146109.3 Ų109.368%0.68255%0.552SS**G310 helixtrans-79.4-27.3169.8-50.3-55.4-43.100114D304 P305D304-Q307 HydrophobicContact CB-CG 4.15Å; D304-Q307 WeakPolarHBondContact O-CB 3.42Å; D304-Q307 VanDerWaalsContact O-CG 3.32Å; D304-Q307 WeakPolarHBondContact O-CG 3.44Å; D304-Q307 PolarHBondContact O-N 2.85Å; D304-Q307 WeakPolarHBondContact OD2-CG 3.47Å; D304-Q307 PolarHBondContact OD2-NE2 2.95Å; P305-Q307 PolarHBondContact O-N 3.45Å
308E53.6Low57.9Low97 Ų97108 Ų10845%0.45353%0.53SS..SBendtrans-86.3130.3177.4-73.6-156.2156.300112.1V263 N264 P305 T310V263-E308 HydrophobicContact CB-CB 4.39Å; V263-E308 HydrophobicContact CG1-CB 3.65Å; V263-E308 HydrophobicContact CG2-CB 3.83Å; V263-E308 HydrophobicContact CG2-CG 4.27Å; N264-E308 PolarHBondContact ND2-O 3.38Å; P305-E308 PolarHBondContact O-N 3.21Å; E308-T310 VanDerWaalsContact C-N 3.26Å; E308-T310 PolarHBondContact O-N 3.27Å
309K54.6Low60.1Low196 Ų196102.5 Ų102.585%0.85251%0.51SS*.THydrogen-bonded Turntrans-7410.3-164.4-78.4176.5173.1170.10116.7V311K309-V311 PolarHBondContact O-N 3.11Å
310T55.9Low62.4Low97 Ų9794.9 Ų94.960%0.59549%0.49SS*.THydrogen-bonded Turntrans-74.5-30.1-162.769.30000114.9V263 E308V263-T310 HydrophobicContact CG1-CG2 4.12Å; V263-T310 WeakPolarHBondContact CG1-OG1 3.25Å; E308-T310 VanDerWaalsContact C-N 3.26Å; E308-T310 PolarHBondContact O-N 3.27Å
311V56.2Low63.5Low58 Ų5893.7 Ų93.735%0.35249%0.49SS..SBendtrans-139.1139.2156.8-158.70000110I265 K309 V339I265-V311 HydrophobicContact CD1-CB 3.34Å; I265-V311 HydrophobicContact CD1-CG2 3.28Å; I265-V311 HydrophobicContact CG1-CB 3.77Å; I265-V311 HydrophobicContact CG1-CG2 3.79Å; K309-V311 PolarHBondContact O-N 3.11Å; V311-V339 HydrophobicContact CG1-CG2 3.51Å
312K66.5Low64.7Low167 Ų16788 Ų8873%0.72646%0.463SS*.  trans-92.9127.2176.9-57166.2-178.6173.50108.4V339K312-V339 WeakPolarHBondContact O-CG1 2.99Å; K312-V339 WeakPolarHBondContact O-CG2 3.27Å
313C73.6Confident65.7Low26 Ų2687.2 Ų87.218%0.17644%0.444CS..  trans-68.5149.9153.1-73.20000109.1H315 C317 C326C313-H315 WeakPolarHBondContact CB-O 3.19Å; C313-C317 HydrophobicContact CB-CB 4.44Å; C313-C326 WeakPolarHBondContact CA-SG 3.36Å; C313-C326 HydrophobicContact CB-CB 3.99Å; C313-C326 WeakPolarHBondContact CB-SG 3.3Å; C313-C326 WeakPolarHBondContact SG-CA 3.31Å; C313-C326 WeakPolarHBondContact SG-CB 3.02Å; C313-C326 CovalentContact SG-SG 2.04Å; C313-C326 PolarHBondContact SG-SG 3.23Å
314E74.7Confident66.4Low111 Ų11181.2 Ų81.252%0.51941%0.413SS..SBendtrans-74-36.9167.4-174.2166.7-152.500111.2V339 S340 C341E314-V339 PolarHBondContact N-O 3.14Å; E314-S340 WeakPolarHBondContact OE2-CA 3.26Å; E314-S340 WeakPolarHBondContact OE2-CB 3.34Å; E314-C341 PolarHBondContact OE2-N 3.35Å
315H81.6Confident67.4Low32 Ų3280.5 Ų80.515%0.14841%0.411CS..SBendtrans-117.3-132.4176.9-63.5149.7000111.6C313 C317 Q327 Y329 Y332 C341C313-H315 WeakPolarHBondContact CB-O 3.19Å; H315-C317 PolarHBondContact O-N 3.46Å; H315-Q327 WeakPolarHBondContact CB-O 3.46Å; H315-Y329 HydrophobicContact CB-CD2 4.27Å; H315-Y329 HydrophobicContact CB-CE2 4.18Å; H315-Y329 AromaticContact CD2-CD2 3.34Å; H315-Y329 WeakPolarHBondContact CD2-CD2 2.99Å; H315-Y329 AromaticContact CD2-CE2 3.12Å; H315-Y329 WeakPolarHBondContact CD2-CE2 3.31Å; H315-Y329 AromaticContact CE1-CD2 3.68Å; H315-Y329 AromaticContact CG-CD2 3.55Å; H315-Y329 AromaticContact CG-CE2 3.65Å; H315-Y329 AromaticContact ND1-CD2 3.76Å; H315-Y329 AromaticContact NE2-CD2 3.41Å; H315-Y329 WeakPolarHBondContact NE2-CD2 3.46Å; H315-Y329 AromaticContact NE2-CE2 3.55Å; H315-Y332 AromaticContact CE1-CD1 3.73Å; H315-Y332 AromaticContact CE1-CD2 3.85Å; H315-Y332 AromaticContact CE1-CE1 3.74Å; H315-Y332 AromaticContact CE1-CE2 3.86Å; H315-Y332 AromaticContact CE1-CG 3.77Å; H315-Y332 AromaticContact CE1-CZ 3.8Å; H315-C341 VanDerWaalsContact CE1-CB 3.48Å; H315-C341 WeakPolarHBondContact CE1-CB 3.05Å; H315-C341 WeakPolarHBondContact ND1-CB 3.22Å; H315-C341 PolarHBondContact ND1-SG 3.23Å
316H80.3Confident68.2Low88 Ų8880.8 Ų80.841%0.40741%0.413SS..EExtended strand (participates in β ladder)trans-70.9123.7-169.5-67.9-77.4000113.7L318 V325 C326 Q327 Y329H316-L318 HydrophobicContact CB-CG 4.37Å; H316-V325 VanDerWaalsContact O-O 3.12Å; H316-C326 VanDerWaalsContact O-CA 3.28Å; H316-C326 WeakPolarHBondContact O-CA 3.42Å; H316-Q327 HydrophobicContact CB-CB 4.29Å; H316-Q327 WeakPolarHBondContact CB-O 3.24Å; H316-Q327 PolarHBondContact N-O 3.05Å; H316-Q327 PolarHBondContact O-N 2.84Å; H316-Y329 AromaticContact CD2-CD1 3.81Å; H316-Y329 AromaticContact CD2-CE1 3.78Å; H316-Y329 AromaticContact CE1-CE1 3.78Å; H316-Y329 AromaticContact NE2-CD1 3.41Å; H316-Y329 WeakPolarHBondContact NE2-CD1 3.45Å; H316-Y329 AromaticContact NE2-CE1 3.27Å; H316-Y329 VanDerWaalsContact NE2-CE1 3.27Å; H316-Y329 WeakPolarHBondContact NE2-CE1 3.26Å
317C77.2Confident68.7Low47 Ų4784 Ų8432%0.31842%0.424SS..EExtended strand (participates in β ladder)trans-91.2106.1165-170.40000109.3C306 C313 H315 A324C306-C317 HydrophobicContact CB-CB 4.05Å; C306-C317 WeakPolarHBondContact CB-SG 3.48Å; C306-C317 WeakPolarHBondContact SG-CB 3.48Å; C306-C317 CovalentContact SG-SG 2.06Å; C306-C317 PolarHBondContact SG-SG 3.19Å; C313-C317 HydrophobicContact CB-CB 4.44Å; H315-C317 PolarHBondContact O-N 3.46Å; C317-A324 VanDerWaalsContact SG-CB 3.52Å
318L76Confident69.5Low75 Ų7578.3 Ų78.339%0.39340%0.4SS..EExtended strand (participates in β ladder)trans-113.299.4-179.1-70.7174.7000112.3H316 V320 A324 V325 Q327H316-L318 HydrophobicContact CB-CG 4.37Å; L318-V320 PolarHBondContact O-N 3.41Å; L318-A324 VanDerWaalsContact C-CB 3.49Å; L318-A324 WeakPolarHBondContact O-CA 3.19Å; L318-V325 PolarHBondContact N-O 2.03Å; L318-V325 PolarHBondContact O-N 3.3Å; L318-Q327 HydrophobicContact CD1-CB 4.46Å; L318-Q327 VanDerWaalsContact CD1-CD 3.46Å; L318-Q327 HydrophobicContact CD1-CG 4.07Å
319N69.6Low70.8Confident67 Ų6778.4 Ų78.436%0.35840%0.397SS..EExtended strand (participates in β ladder)trans-63.3108-178.4-176.511.6000113.4P305 G322 R323 A324P305-N319 WeakPolarHBondContact CD-ND2 3.4Å; N319-G322 PolarHBondContact OD1-N 3.1Å; N319-R323 PolarHBondContact OD1-N 3.03Å; N319-A324 HydrophobicContact CB-CB 4.31Å
320V69Low71.9Confident84 Ų8479 Ų7951%0.50940%0.399SS..  trans-113.2111.9177.7179.70000110.5L318 G322 R323L318-V320 PolarHBondContact O-N 3.41Å; V320-G322 PolarHBondContact O-N 2.98Å; V320-G322 VanDerWaalsContact O-N 3.16Å; V320-R323 WeakPolarHBondContact CA-O 3.39Å; V320-R323 PolarHBondContact N-O 3.14Å; V320-R323 PolarHBondContact O-N 2.85Å
321N53Low72.6Confident169 Ų16974.7 Ų74.790%0.90437%0.374SS*.SBendtrans51.633.9177.5-72.5-14000114.9
322G63.5Low73.8Confident18 Ų1874.3 Ų74.319%0.18637%0.367CS..SBendtrans77.942.5-173.100000112.7M260 A261 N319 V320M260-G322 VanDerWaalsContact C-CA 3.45Å; M260-G322 CarbonylContact C-O 3.3Å; M260-G322 CarbonylContact O-C 3.58Å; M260-G322 WeakPolarHBondContact O-CA 3.37Å; A261-G322 VanDerWaalsContact CB-O 3.23Å; A261-G322 WeakPolarHBondContact CB-O 3.04Å; A261-G322 PolarHBondContact N-O 3.19Å; N319-G322 PolarHBondContact OD1-N 3.1Å; V320-G322 PolarHBondContact O-N 2.98Å; V320-G322 VanDerWaalsContact O-N 3.16Å
323R62.6Low74.4Confident115 Ų11571.4 Ų71.443%0.43436%0.356SS..  trans-165.3101.3169.6-167.7-149.1-162.6161.516.2107.7I265 V267 N319 V320I265-R323 WeakPolarHBondContact O-CG 3.28Å; I265-R323 PolarHBondContact O-NE 3.28Å; V267-R323 VanDerWaalsContact CB-NH2 3.32Å; N319-R323 PolarHBondContact OD1-N 3.03Å; V320-R323 WeakPolarHBondContact CA-O 3.39Å; V320-R323 PolarHBondContact N-O 3.14Å; V320-R323 PolarHBondContact O-N 2.85Å
324A68.7Low74.8Confident0 Ų073.1 Ų73.10%036%0.363CS..EExtended strand (participates in β ladder)trans-64160.7165.700000112.4N264 C306 C317 L318 N319N264-A324 VanDerWaalsContact C-N 3.29Å; N264-A324 HydrophobicContact CB-CB 4.06Å; N264-A324 CarbonylContact O-C 3.57Å; N264-A324 WeakPolarHBondContact O-CA 3.02Å; N264-A324 WeakPolarHBondContact O-CB 3.28Å; N264-A324 PolarHBondContact O-N 3.24Å; C306-A324 VanDerWaalsContact SG-CB 3.57Å; C317-A324 VanDerWaalsContact SG-CB 3.52Å; L318-A324 VanDerWaalsContact C-CB 3.49Å; L318-A324 WeakPolarHBondContact O-CA 3.19Å; N319-A324 HydrophobicContact CB-CB 4.31Å
325V77.9Confident74.7Confident58 Ų5869.2 Ų69.235%0.35235%0.348SS..EExtended strand (participates in β ladder)trans-135.8130.6-178.7-179.70000106.6H316 L318 Q327H316-V325 VanDerWaalsContact O-O 3.12Å; L318-V325 PolarHBondContact N-O 2.03Å; L318-V325 PolarHBondContact O-N 3.3Å; V325-Q327 PolarHBondContact O-N 3.09Å
326C81.1Confident74.4Confident6 Ų675.3 Ų75.34%0.04137%0.371CS..EExtended strand (participates in β ladder)trans-71.9119.6172.4-610000109.1V266 C313 H316 L334V266-C326 WeakPolarHBondContact CG1-SG 3.47Å; V266-C326 HydrophobicContact CG2-CB 4.22Å; V266-C326 WeakPolarHBondContact CG2-SG 3.25Å; C313-C326 WeakPolarHBondContact CA-SG 3.36Å; C313-C326 HydrophobicContact CB-CB 3.99Å; C313-C326 WeakPolarHBondContact CB-SG 3.3Å; C313-C326 WeakPolarHBondContact SG-CA 3.31Å; C313-C326 WeakPolarHBondContact SG-CB 3.02Å; C313-C326 CovalentContact SG-SG 2.04Å; C313-C326 PolarHBondContact SG-SG 3.23Å; H316-C326 VanDerWaalsContact O-CA 3.28Å; H316-C326 WeakPolarHBondContact O-CA 3.42Å; C326-L334 HydrophobicContact CB-CD1 4.15Å
327Q79Confident74.2Confident107 Ų10773.5 Ų73.550%0.536%0.364SS..EExtended strand (participates in β ladder)trans-108.8127.8164.8-67.1-172.40.400108.9H315 H316 L318 V325H315-Q327 WeakPolarHBondContact CB-O 3.46Å; H316-Q327 HydrophobicContact CB-CB 4.29Å; H316-Q327 WeakPolarHBondContact CB-O 3.24Å; H316-Q327 PolarHBondContact N-O 3.05Å; H316-Q327 PolarHBondContact O-N 2.84Å; L318-Q327 HydrophobicContact CD1-CB 4.46Å; L318-Q327 VanDerWaalsContact CD1-CD 3.46Å; L318-Q327 HydrophobicContact CD1-CG 4.07Å; V325-Q327 PolarHBondContact O-N 3.09Å
328C84.1Confident73.9Confident26 Ų2674.6 Ų74.618%0.17636%0.364CS..PPolyproline II helixtrans-76.2152.1174.3-55.10000110.4L334 C341C328-L334 VanDerWaalsContact SG-CA 3.58Å; C328-C341 WeakPolarHBondContact CA-SG 3.44Å; C328-C341 HydrophobicContact CB-CB 3.7Å; C328-C341 WeakPolarHBondContact CB-SG 3.31Å; C328-C341 VanDerWaalsContact SG-CA 3.56Å; C328-C341 WeakPolarHBondContact SG-CB 3.23Å; C328-C341 CovalentContact SG-SG 2.03Å; C328-C341 PolarHBondContact SG-SG 2.88Å
329Y82Confident74Confident99 Ų9972 Ų7239%0.38835%0.351SS..PPolyproline II helixtrans-59.2153.4167.9-58.5-56.6000110.6H315 H316 G331 Y332H315-Y329 HydrophobicContact CB-CD2 4.27Å; H315-Y329 HydrophobicContact CB-CE2 4.18Å; H315-Y329 AromaticContact CD2-CD2 3.34Å; H315-Y329 WeakPolarHBondContact CD2-CD2 2.99Å; H315-Y329 AromaticContact CD2-CE2 3.12Å; H315-Y329 WeakPolarHBondContact CD2-CE2 3.31Å; H315-Y329 AromaticContact CE1-CD2 3.68Å; H315-Y329 AromaticContact CG-CD2 3.55Å; H315-Y329 AromaticContact CG-CE2 3.65Å; H315-Y329 AromaticContact ND1-CD2 3.76Å; H315-Y329 AromaticContact NE2-CD2 3.41Å; H315-Y329 WeakPolarHBondContact NE2-CD2 3.46Å; H315-Y329 AromaticContact NE2-CE2 3.55Å; H316-Y329 AromaticContact CD2-CD1 3.81Å; H316-Y329 AromaticContact CD2-CE1 3.78Å; H316-Y329 AromaticContact CE1-CE1 3.78Å; H316-Y329 AromaticContact NE2-CD1 3.41Å; H316-Y329 WeakPolarHBondContact NE2-CD1 3.45Å; H316-Y329 AromaticContact NE2-CE1 3.27Å; H316-Y329 VanDerWaalsContact NE2-CE1 3.27Å; H316-Y329 WeakPolarHBondContact NE2-CE1 3.26Å; Y329-G331 PolarHBondContact O-N 3.45Å; Y329-Y332 HydrophobicContact CD2-CE2 4.32Å; Y329-Y332 WeakPolarHBondContact O-CB 3.45Å; Y329-Y332 PolarHBondContact O-N 3.26Å
330K77.8Confident74.4Confident208 Ų20870.3 Ų70.390%0.90434%0.344SS*.THydrogen-bonded Turntrans-55.3132.6172.2-174.1177.3-178.9176.80109.6
331G70.3Confident75.1Confident7 Ų766.6 Ų66.67%0.07232%0.322CS..THydrogen-bonded Turntrans98.8-8.3-171.700000114.3Y329 I344Y329-G331 PolarHBondContact O-N 3.45Å; G331-I344 VanDerWaalsContact O-CB 3.27Å; G331-I344 WeakPolarHBondContact O-CB 3.29Å; G331-I344 WeakPolarHBondContact O-CG1 3.34Å; G331-I344 PolarHBondContact O-N 3.44Å
332Y82.2Confident76.4Confident51 Ų5160.8 Ų60.820%0.229%0.294CS..EExtended strand (participates in β ladder)trans-116.6143.8174.6-64.4-100000111.2H315 Y329 C341 D343 P363H315-Y332 AromaticContact CE1-CD1 3.73Å; H315-Y332 AromaticContact CE1-CD2 3.85Å; H315-Y332 AromaticContact CE1-CE1 3.74Å; H315-Y332 AromaticContact CE1-CE2 3.86Å; H315-Y332 AromaticContact CE1-CG 3.77Å; H315-Y332 AromaticContact CE1-CZ 3.8Å; Y329-Y332 HydrophobicContact CD2-CE2 4.32Å; Y329-Y332 WeakPolarHBondContact O-CB 3.45Å; Y329-Y332 PolarHBondContact O-N 3.26Å; Y332-C341 HydrophobicContact CD1-CB 4.31Å; Y332-C341 VanDerWaalsContact CD1-O 3.3Å; Y332-C341 WeakPolarHBondContact CD1-O 3.13Å; Y332-C341 HydrophobicContact CG-CB 4.49Å; Y332-D343 HydrophobicContact CD1-CB 4.33Å; Y332-D343 HydrophobicContact CE1-CB 4.5Å; Y332-P363 HydrophobicContact CE1-CB 4Å; Y332-P363 WeakPolarHBondContact OH-CB 3.27Å; Y332-P363 PolarHBondContact OH-O 2.95Å
333Q78.4Confident77.2Confident105 Ų10561.9 Ų61.949%0.49130%0.296SS..EExtended strand (participates in β ladder)trans-101.7141.9171.356.5173.6-27.600110.1S335 C341 S342 I344Q333-S335 PolarHBondContact O-N 2.86Å; Q333-C341 CarbonylContact O-C 3.52Å; Q333-S342 VanDerWaalsContact CG-O 3.28Å; Q333-S342 WeakPolarHBondContact CG-O 3.18Å; Q333-S342 WeakPolarHBondContact CG-OG 3.32Å; Q333-S342 PolarHBondContact N-O 2.77Å; Q333-S342 PolarHBondContact O-N 2.87Å; Q333-S342 PolarHBondContact O-OG 3.16Å; Q333-S342 VanDerWaalsContact O-OG 3.13Å; Q333-I344 HydrophobicContact CB-CD1 4.16Å; Q333-I344 HydrophobicContact CB-CG1 3.76Å; Q333-I344 HydrophobicContact CG-CG1 3.9Å
334L81.3Confident78Confident62 Ų6259 Ų5933%0.32529%0.289SS..EExtended strand (participates in β ladder)trans-63.8123.1175.1-168.166.6000108.9K271 C326 C328 K338K271-L334 PolarHBondContact NZ-O 2.83Å; C326-L334 HydrophobicContact CB-CD1 4.15Å; C328-L334 VanDerWaalsContact SG-CA 3.58Å; L334-K338 HydrophobicContact CD2-CB 4.17Å; L334-K338 HydrophobicContact CD2-CG 3.93Å; L334-K338 HydrophobicContact CG-CB 4.46Å; L334-K338 HydrophobicContact CG-CG 4.42Å
335S73.6Confident78.4Confident29 Ų2961.9 Ų61.920%0.20330%0.304CS..  trans-59.8-177-170.3-178.60000112.1K271 Q333 S340 S342K271-S335 PolarHBondContact NZ-O 3.17Å; Q333-S335 PolarHBondContact O-N 2.86Å; S335-S340 WeakPolarHBondContact CB-O 3.31Å; S335-S340 PolarHBondContact N-O 3.44Å; S335-S342 WeakPolarHBondContact CA-OG 3.37Å
336Y75.8Confident78.6Confident160 Ų16060.8 Ų60.863%0.62730%0.295SS*.THydrogen-bonded Turntrans-58.6-68.3167.5-93.2-102.1000109.9K271 V272 K338K271-Y336 VanDerWaalsContact C-C 3.43Å; K271-Y336 CarbonylContact C-O 3.53Å; K271-Y336 WeakPolarHBondContact CA-O 3.14Å; K271-Y336 WeakPolarHBondContact CB-O 3.02Å; K271-Y336 HydrophobicContact CD-CD1 3.92Å; K271-Y336 HydrophobicContact CD-CE1 4.29Å; K271-Y336 HydrophobicContact CD-CG 4.11Å; K271-Y336 VanDerWaalsContact CD-O 3.24Å; K271-Y336 WeakPolarHBondContact CD-O 3.25Å; K271-Y336 VanDerWaalsContact CE-CD1 3.46Å; K271-Y336 VanDerWaalsContact CE-CG 3.45Å; K271-Y336 HydrophobicContact CG-CD1 3.34Å; K271-Y336 HydrophobicContact CG-CE1 3.97Å; K271-Y336 HydrophobicContact CG-CG 3.83Å; K271-Y336 WeakPolarHBondContact CG-O 3.13Å; K271-Y336 CarbonylContact O-C 3.37Å; V272-Y336 HydrophobicContact CG2-CD1 4.32Å; V272-Y336 HydrophobicContact CG2-CG 4.42Å; V272-Y336 PolarHBondContact N-O 3.06Å; Y336-K338 PolarHBondContact O-N 2.96Å
337D74.7Confident78.5Confident51 Ų5161.5 Ų61.527%0.27330%0.3SS..THydrogen-bonded Turn47.2-88.4120.7151.831.7000120.4S268 K271 V339 S340S268-D337 VanDerWaalsContact CA-O 3.23Å; S268-D337 WeakPolarHBondContact CA-O 3.23Å; S268-D337 WeakPolarHBondContact CB-O 3.4Å; S268-D337 PolarHBondContact OG-O 3.5Å; K271-D337 CarbonylContact O-C 3.42Å; K271-D337 VanDerWaalsContact O-C 3.23Å; D337-V339 PolarHBondContact O-N 2.95Å; D337-V339 WeakPolarHBondContact OD1-CA 3.32Å; D337-V339 VanDerWaalsContact OD1-CB 3.32Å; D337-V339 WeakPolarHBondContact OD1-CB 3.5Å; D337-V339 PolarHBondContact OD1-N 3.5Å; D337-S340 VanDerWaalsContact CG-OG 3.26Å; D337-S340 WeakPolarHBondContact OD1-CB 3.04Å; D337-S340 PolarHBondContact OD1-N 2.02Å; D337-S340 PolarHBondContact OD1-OG 3.05Å; D337-S340 WeakPolarHBondContact OD2-CB 3.46Å; D337-S340 PolarHBondContact OD2-OG 3.09Å
338K70.9Confident78.5Confident69 Ų6961 Ų6130%0.331%0.308SS..SBendtrans59.58-164.7-71.1-176.3-179.1172.20117.8V267 S268 A270 L334 Y336V267-K338 WeakPolarHBondContact O-CD 3.42Å; S268-K338 PolarHBondContact N-O 2.93Å; S268-K338 VanDerWaalsContact OG-C 3.26Å; A270-K338 WeakPolarHBondContact O-CE 3.35Å; A270-K338 PolarHBondContact O-NZ 3.36Å; L334-K338 HydrophobicContact CD2-CB 4.17Å; L334-K338 HydrophobicContact CD2-CG 3.93Å; L334-K338 HydrophobicContact CG-CB 4.46Å; L334-K338 HydrophobicContact CG-CG 4.42Å; Y336-K338 PolarHBondContact O-N 2.96Å
339V78.2Confident78Confident21 Ų2163.7 Ų63.713%0.12732%0.321CS..SBendtrans-107.7-50.9162.3139.90000109.4V266 S268 V311 K312 E314 D337V266-V339 HydrophobicContact CG1-CB 4.36Å; V266-V339 HydrophobicContact CG1-CG2 3.24Å; S268-V339 VanDerWaalsContact OG-CB 3.27Å; S268-V339 WeakPolarHBondContact OG-CB 3.46Å; S268-V339 WeakPolarHBondContact OG-CG2 3.41Å; S268-V339 PolarHBondContact OG-N 2.8Å; V311-V339 HydrophobicContact CG1-CG2 3.51Å; K312-V339 WeakPolarHBondContact O-CG1 2.99Å; K312-V339 WeakPolarHBondContact O-CG2 3.27Å; E314-V339 PolarHBondContact N-O 3.14Å; D337-V339 PolarHBondContact O-N 2.95Å; D337-V339 WeakPolarHBondContact OD1-CA 3.32Å; D337-V339 VanDerWaalsContact OD1-CB 3.32Å; D337-V339 WeakPolarHBondContact OD1-CB 3.5Å; D337-V339 PolarHBondContact OD1-N 3.5Å
340S79.6Confident76.9Confident31 Ų3164.4 Ų64.422%0.21734%0.34CS..SBendtrans-84153.6-173.1-49.70000110.2E314 S335 D337E314-S340 WeakPolarHBondContact OE2-CA 3.26Å; E314-S340 WeakPolarHBondContact OE2-CB 3.34Å; S335-S340 WeakPolarHBondContact CB-O 3.31Å; S335-S340 PolarHBondContact N-O 3.44Å; D337-S340 VanDerWaalsContact CG-OG 3.26Å; D337-S340 WeakPolarHBondContact OD1-CB 3.04Å; D337-S340 PolarHBondContact OD1-N 2.02Å; D337-S340 PolarHBondContact OD1-OG 3.05Å; D337-S340 WeakPolarHBondContact OD2-CB 3.46Å; D337-S340 PolarHBondContact OD2-OG 3.09Å
341C83.3Confident76.3Confident6 Ų660 Ų604%0.04133%0.327CS..EExtended strand (participates in β ladder)trans-123.688.7-172.9-72.50000108.2E314 H315 C328 Y332 Q333 D343E314-C341 PolarHBondContact OE2-N 3.35Å; H315-C341 VanDerWaalsContact CE1-CB 3.48Å; H315-C341 WeakPolarHBondContact CE1-CB 3.05Å; H315-C341 WeakPolarHBondContact ND1-CB 3.22Å; H315-C341 PolarHBondContact ND1-SG 3.23Å; C328-C341 WeakPolarHBondContact CA-SG 3.44Å; C328-C341 HydrophobicContact CB-CB 3.7Å; C328-C341 WeakPolarHBondContact CB-SG 3.31Å; C328-C341 VanDerWaalsContact SG-CA 3.56Å; C328-C341 WeakPolarHBondContact SG-CB 3.23Å; C328-C341 CovalentContact SG-SG 2.03Å; C328-C341 PolarHBondContact SG-SG 2.88Å; Y332-C341 HydrophobicContact CD1-CB 4.31Å; Y332-C341 VanDerWaalsContact CD1-O 3.3Å; Y332-C341 WeakPolarHBondContact CD1-O 3.13Å; Y332-C341 HydrophobicContact CG-CB 4.49Å; Q333-C341 CarbonylContact O-C 3.52Å; C341-D343 PolarHBondContact O-N 3.32Å
342S79.7Confident76.1Confident47 Ų4764.9 Ų64.933%0.32934%0.343SS..EExtended strand (participates in β ladder)trans-62.9132170.2430000109.8Q333 S335Q333-S342 VanDerWaalsContact CG-O 3.28Å; Q333-S342 WeakPolarHBondContact CG-O 3.18Å; Q333-S342 WeakPolarHBondContact CG-OG 3.32Å; Q333-S342 PolarHBondContact N-O 2.77Å; Q333-S342 PolarHBondContact O-N 2.87Å; Q333-S342 PolarHBondContact O-OG 3.16Å; Q333-S342 VanDerWaalsContact O-OG 3.13Å; S335-S342 WeakPolarHBondContact CA-OG 3.37Å
343D80Confident75.4Confident42 Ų4264.8 Ų64.823%0.22535%0.345CS..EExtended strand (participates in β ladder)trans-52.9145.2174.4-164.327.3000112Y332 C341 N361 P363 G364Y332-D343 HydrophobicContact CD1-CB 4.33Å; Y332-D343 HydrophobicContact CE1-CB 4.5Å; C341-D343 PolarHBondContact O-N 3.32Å; D343-N361 PolarHBondContact OD2-ND2 3.01Å; D343-P363 WeakPolarHBondContact OD1-CA 3.02Å; D343-G364 PolarHBondContact OD1-N 2.93Å
344I79.4Confident75.2Confident53 Ų5361.9 Ų61.927%0.27234%0.344SS..  trans-89.6107.8168-58.6172.6000105.7G331 Q333 E346 N361G331-I344 VanDerWaalsContact O-CB 3.27Å; G331-I344 WeakPolarHBondContact O-CB 3.29Å; G331-I344 WeakPolarHBondContact O-CG1 3.34Å; G331-I344 PolarHBondContact O-N 3.44Å; Q333-I344 HydrophobicContact CB-CD1 4.16Å; Q333-I344 HydrophobicContact CB-CG1 3.76Å; Q333-I344 HydrophobicContact CG-CG1 3.9Å; I344-E346 HydrophobicContact CB-CG 4.46Å; I344-E346 HydrophobicContact CG2-CG 4.08Å; I344-E346 WeakPolarHBondContact O-CG 3.14Å; I344-E346 PolarHBondContact O-N 3.25Å; I344-N361 PolarHBondContact O-OD1 3.2Å
345D76.9Confident75.1Confident61 Ų6159 Ų5933%0.32633%0.329SS..  trans-68.188.4171.4-1808.9000110.2C347 S348 L349 N361D345-C347 PolarHBondContact O-N 2.76Å; D345-C347 WeakPolarHBondContact OD1-CA 3.45Å; D345-C347 VanDerWaalsContact OD1-CB 3.23Å; D345-C347 WeakPolarHBondContact OD1-CB 3.03Å; D345-C347 PolarHBondContact OD1-N 3.02Å; D345-S348 WeakPolarHBondContact O-CB 3.28Å; D345-S348 PolarHBondContact O-N 2.04Å; D345-S348 PolarHBondContact OD1-N 3.15Å; D345-S348 VanDerWaalsContact OD1-N 3.15Å; D345-S348 VanDerWaalsContact OD2-CB 3.28Å; D345-S348 WeakPolarHBondContact OD2-CB 2.96Å; D345-S348 PolarHBondContact OD2-OG 3.13Å; D345-L349 PolarHBondContact O-N 2.92Å; D345-N361 WeakPolarHBondContact OD1-CB 3.07Å
346E82.1Confident75.2Confident35 Ų3562.5 Ų62.516%0.16434%0.342CS..THydrogen-bonded Turntrans-67.6-18.1178.8-70.2156.1137.600111.5I344 S348 L349 N353 S365 Y366I344-E346 HydrophobicContact CB-CG 4.46Å; I344-E346 HydrophobicContact CG2-CG 4.08Å; I344-E346 WeakPolarHBondContact O-CG 3.14Å; I344-E346 PolarHBondContact O-N 3.25Å; E346-S348 VanDerWaalsContact C-N 3.34Å; E346-L349 HydrophobicContact CB-CD1 4.31Å; E346-L349 HydrophobicContact CG-CD1 4.16Å; E346-L349 WeakPolarHBondContact O-CB 3.33Å; E346-L349 PolarHBondContact O-N 2.86Å; E346-N353 WeakPolarHBondContact O-CB 3.4Å; E346-S365 VanDerWaalsContact OE2-C 3.29Å; E346-S365 VanDerWaalsContact OE2-CA 3.24Å; E346-S365 WeakPolarHBondContact OE2-CA 3.29Å; E346-Y366 HydrophobicContact CB-CD1 3.48Å; E346-Y366 VanDerWaalsContact CB-CD1 3.48Å; E346-Y366 HydrophobicContact CB-CE1 4.2Å; E346-Y366 HydrophobicContact CB-CG 3.92Å; E346-Y366 HydrophobicContact CG-CD1 4.11Å; E346-Y366 WeakPolarHBondContact OE2-CD1 3.44Å; E346-Y366 PolarHBondContact OE2-N 2.84Å
347C80.4Confident75.5Confident21 Ų2156.4 Ų56.414%0.14232%0.319CS..THydrogen-bonded Turntrans-77.4-20.5171.4-61.10000113.2D345 C359 V360 N361D345-C347 PolarHBondContact O-N 2.76Å; D345-C347 WeakPolarHBondContact OD1-CA 3.45Å; D345-C347 VanDerWaalsContact OD1-CB 3.23Å; D345-C347 WeakPolarHBondContact OD1-CB 3.03Å; D345-C347 PolarHBondContact OD1-N 3.02Å; C347-C359 WeakPolarHBondContact CA-SG 3.36Å; C347-C359 HydrophobicContact CB-CB 3.57Å; C347-C359 WeakPolarHBondContact CB-SG 3.47Å; C347-C359 WeakPolarHBondContact SG-CB 3.02Å; C347-C359 CovalentContact SG-SG 2.02Å; C347-C359 PolarHBondContact SG-SG 2.02Å; C347-V360 VanDerWaalsContact SG-C 3.55Å; C347-N361 HydrophobicContact CB-CB 4.34Å; C347-N361 PolarHBondContact SG-N 3.04Å
348S79Confident75.8Confident96 Ų9659 Ų5967%0.67133%0.329SS*.SBendtrans-84.7-5.9168-73.90000113.6D345 E346D345-S348 WeakPolarHBondContact O-CB 3.28Å; D345-S348 PolarHBondContact O-N 2.04Å; D345-S348 PolarHBondContact OD1-N 3.15Å; D345-S348 VanDerWaalsContact OD1-N 3.15Å; D345-S348 VanDerWaalsContact OD2-CB 3.28Å; D345-S348 WeakPolarHBondContact OD2-CB 2.96Å; D345-S348 PolarHBondContact OD2-OG 3.13Å; E346-S348 VanDerWaalsContact C-N 3.34Å
349L72.9Confident76.4Confident84 Ų8456.6 Ų56.644%0.4432%0.321SS..SBendtrans-75.4158.5168.9-61.6175.9000111.7D345 E346 D351 R352 N353D345-L349 PolarHBondContact O-N 2.92Å; E346-L349 HydrophobicContact CB-CD1 4.31Å; E346-L349 HydrophobicContact CG-CD1 4.16Å; E346-L349 WeakPolarHBondContact O-CB 3.33Å; E346-L349 PolarHBondContact O-N 2.86Å; L349-D351 PolarHBondContact O-N 2.91Å; L349-R352 PolarHBondContact O-N 3.43Å; L349-N353 PolarHBondContact O-N 3.46Å
350S59.5Low76.4Confident113 Ų11357.3 Ų57.379%0.7933%0.325SS*.G310 helixtrans-38.7121.3-172.2-58.50000114.6R352 N353S350-R352 PolarHBondContact O-N 3.46Å; S350-N353 PolarHBondContact O-N 2.9Å
351D65.3Low76.5Confident117 Ų11758.1 Ų58.163%0.62633%0.328SS*.G310 helixtrans5442180-133.21000114.5L349 N353 G354L349-D351 PolarHBondContact O-N 2.91Å; D351-N353 PolarHBondContact O-N 3.35Å; D351-G354 PolarHBondContact O-N 2.76Å
352R64.5Low76Confident109 Ų10960.3 Ų60.341%0.41134%0.341SS..G310 helixtrans55.237.7-178.4-55.9-171.3-57.3-72.2-4.8112.9L349 S350 G354 C355 H356 H357 C359L349-R352 PolarHBondContact O-N 3.43Å; S350-R352 PolarHBondContact O-N 3.46Å; R352-G354 PolarHBondContact O-N 2.96Å; R352-C355 PolarHBondContact NH2-O 2.91Å; R352-C355 PolarHBondContact O-N 2.87Å; R352-H356 PolarHBondContact NH2-O 2.75Å; R352-H357 PolarHBondContact NE-O 2.6Å; R352-C359 HydrophobicContact CB-CB 4.01Å
353N67.9Low75.8Confident48 Ų4862.5 Ų62.526%0.25735%0.354SS..G310 helixtrans49.222.8-171-122-4.5000114.5E346 L349 S350 D351 Y366 K381E346-N353 WeakPolarHBondContact O-CB 3.4Å; L349-N353 PolarHBondContact O-N 3.46Å; S350-N353 PolarHBondContact O-N 2.9Å; D351-N353 PolarHBondContact O-N 3.35Å; N353-Y366 HydrophobicContact CB-CD2 4.32Å; N353-Y366 HydrophobicContact CB-CE1 4.23Å; N353-Y366 HydrophobicContact CB-CE2 3.75Å; N353-Y366 WeakPolarHBondContact ND2-CE1 3.42Å; N353-K381 PolarHBondContact O-NZ 3.3Å
354G73.3Confident75.4Confident44 Ų4461 Ų6145%0.45435%0.349SS..G310 helixtrans87.312.8-178.700000116.6D351 R352 H356D351-G354 PolarHBondContact O-N 2.76Å; R352-G354 PolarHBondContact O-N 2.96Å; G354-H356 PolarHBondContact O-N 3.04Å
355C79.6Confident75.4Confident2 Ų260.4 Ų60.41%0.01435%0.349CS..  trans-69.9122.8172.8-69.10000112.4R352 C359 C368R352-C355 PolarHBondContact NH2-O 2.91Å; R352-C355 PolarHBondContact O-N 2.87Å; C355-C359 HydrophobicContact CB-CB 3.81Å; C355-C368 WeakPolarHBondContact CA-SG 3.21Å; C355-C368 HydrophobicContact CB-CB 3.71Å; C355-C368 WeakPolarHBondContact CB-SG 3.24Å; C355-C368 WeakPolarHBondContact SG-CA 3.48Å; C355-C368 WeakPolarHBondContact SG-CB 3.06Å; C355-C368 CovalentContact SG-SG 2.03Å; C355-C368 PolarHBondContact SG-SG 3.02Å
356H77.1Confident75.7Confident103 Ų10359.8 Ų59.848%0.47734%0.342SS..SBendtrans-62.6-50.4-176.9-173.3-101.4000112.9R352 G354 K381R352-H356 PolarHBondContact NH2-O 2.75Å; G354-H356 PolarHBondContact O-N 3.04Å; H356-K381 VanDerWaalsContact CB-O 3.24Å; H356-K381 WeakPolarHBondContact CB-O 3.32Å; H356-K381 PolarHBondContact N-O 3.01Å
357H82.1Confident75.5Confident31 Ų3162.6 Ų62.614%0.14435%0.354CS..SBendtrans-99.3-118.2175.6-69.2170.7000110.6R352 Q369 F374 C383R352-H357 PolarHBondContact NE-O 2.6Å; H357-Q369 WeakPolarHBondContact CB-O 3.39Å; H357-F374 AromaticContact CE1-CD1 3.76Å; H357-F374 AromaticContact CE1-CD2 3.94Å; H357-F374 AromaticContact CE1-CE1 3.92Å; H357-F374 AromaticContact CE1-CG 3.77Å; H357-C383 WeakPolarHBondContact ND1-CB 3.03Å; H357-C383 PolarHBondContact ND1-SG 3.44Å; H357-C383 VanDerWaalsContact ND1-SG 3.39Å
358Q80.4Confident75.6Confident106 Ų10661.9 Ų61.950%0.49535%0.349SS..EExtended strand (participates in β ladder)trans-84131.2-176.5-169.8165.5-1.400109V360 C368 Q369Q358-V360 HydrophobicContact CG-CG2 4.07Å; Q358-C368 CarbonylContact O-C 3.57Å; Q358-C368 WeakPolarHBondContact O-CA 3.3Å; Q358-Q369 HydrophobicContact CB-CB 4.35Å; Q358-Q369 PolarHBondContact N-O 3.24Å; Q358-Q369 PolarHBondContact O-N 3.38Å
359C83.2Confident75.4Confident19 Ų1961.5 Ų61.513%0.12834%0.337CS..EExtended strand (participates in β ladder)trans-93.2125.6163.5-170.90000106.4C347 R352 C355C347-C359 WeakPolarHBondContact CA-SG 3.36Å; C347-C359 HydrophobicContact CB-CB 3.57Å; C347-C359 WeakPolarHBondContact CB-SG 3.47Å; C347-C359 WeakPolarHBondContact SG-CB 3.02Å; C347-C359 CovalentContact SG-SG 2.02Å; C347-C359 PolarHBondContact SG-SG 2.02Å; R352-C359 HydrophobicContact CB-CB 4.01Å; C355-C359 HydrophobicContact CB-CB 3.81Å
360V78.3Confident75.8Confident35 Ų3558.4 Ų58.421%0.21232%0.322CS..EExtended strand (participates in β ladder)trans-109.9111.2174.1-179.80000107C347 Q358 T362 Y366 F367 Q369C347-V360 VanDerWaalsContact SG-C 3.55Å; Q358-V360 HydrophobicContact CG-CG2 4.07Å; V360-T362 HydrophobicContact CG1-CG2 4.18Å; V360-Y366 WeakPolarHBondContact O-CA 3.48Å; V360-F367 HydrophobicContact CB-CD1 4.21Å; V360-F367 HydrophobicContact CB-CE1 3.78Å; V360-F367 HydrophobicContact CB-CE2 4.31Å; V360-F367 HydrophobicContact CB-CZ 3.83Å; V360-F367 HydrophobicContact CG1-CD1 4.43Å; V360-F367 HydrophobicContact CG1-CE1 3.67Å; V360-F367 HydrophobicContact CG1-CZ 3.9Å; V360-F367 HydrophobicContact CG2-CE2 4.49Å; V360-F367 HydrophobicContact CG2-CZ 4.25Å; V360-F367 PolarHBondContact N-O 2.86Å; V360-F367 PolarHBondContact O-N 2.98Å; V360-Q369 HydrophobicContact CG2-CB 3.85Å
361N81.5Confident76.8Confident49 Ų4960.8 Ų60.826%0.26231%0.313SS..EExtended strand (participates in β ladder)trans-73135.6172.5-17349.2000109.2D343 I344 D345 C347D343-N361 PolarHBondContact OD2-ND2 3.01Å; I344-N361 PolarHBondContact O-OD1 3.2Å; D345-N361 WeakPolarHBondContact OD1-CB 3.07Å; C347-N361 HydrophobicContact CB-CB 4.34Å; C347-N361 PolarHBondContact SG-N 3.04Å
362T72.4Confident77Confident52 Ų5262.6 Ų62.632%0.31932%0.323SS..EExtended strand (participates in β ladder)trans-134.9152.1171.272.90000110V360 G364 S365 F367V360-T362 HydrophobicContact CG1-CG2 4.18Å; T362-G364 PolarHBondContact O-N 2.83Å; T362-S365 CarbonylContact C-O 3.52Å; T362-S365 WeakPolarHBondContact CA-O 3.27Å; T362-S365 WeakPolarHBondContact CB-O 3.36Å; T362-S365 PolarHBondContact N-O 3.05Å; T362-S365 VanDerWaalsContact N-O 3.1Å; T362-S365 CarbonylContact O-C 3.56Å; T362-S365 VanDerWaalsContact O-C 3.32Å; T362-S365 PolarHBondContact O-N 2.03Å; T362-S365 PolarHBondContact OG1-O 2.85Å; T362-F367 HydrophobicContact CG2-CD1 3.86Å; T362-F367 HydrophobicContact CG2-CE1 3.62Å
363P76Confident77.2Confident93 Ų9358.1 Ų58.160%0.60431%0.311SS*.THydrogen-bonded Turntrans-51.9105.2-174.7-30.637.5000114.1Y332 D343Y332-P363 HydrophobicContact CE1-CB 4Å; Y332-P363 WeakPolarHBondContact OH-CB 3.27Å; Y332-P363 PolarHBondContact OH-O 2.95Å; D343-P363 WeakPolarHBondContact OD1-CA 3.02Å
364G71.3Confident77.7Confident11 Ų1157.9 Ų57.911%0.11331%0.308CS..THydrogen-bonded Turntrans86.79.9-179.300000116.5D343 T362D343-G364 PolarHBondContact OD1-N 2.93Å; T362-G364 PolarHBondContact O-N 2.83Å
365S79.6Confident78Confident39 Ų3963.3 Ų63.327%0.27331%0.314SS..EExtended strand (participates in β ladder)trans-175.1131.8172.9-172.90000112.2E346 T362E346-S365 VanDerWaalsContact OE2-C 3.29Å; E346-S365 VanDerWaalsContact OE2-CA 3.24Å; E346-S365 WeakPolarHBondContact OE2-CA 3.29Å; T362-S365 CarbonylContact C-O 3.52Å; T362-S365 WeakPolarHBondContact CA-O 3.27Å; T362-S365 WeakPolarHBondContact CB-O 3.36Å; T362-S365 PolarHBondContact N-O 3.05Å; T362-S365 VanDerWaalsContact N-O 3.1Å; T362-S365 CarbonylContact O-C 3.56Å; T362-S365 VanDerWaalsContact O-C 3.32Å; T362-S365 PolarHBondContact O-N 2.03Å; T362-S365 PolarHBondContact OG1-O 2.85Å
366Y82.9Confident78Confident49 Ų4966.8 Ų66.819%0.19233%0.333CS..EExtended strand (participates in β ladder)trans-72.3159.5158.975.2-67.4000112.9E346 N353 V360 K381E346-Y366 HydrophobicContact CB-CD1 3.48Å; E346-Y366 VanDerWaalsContact CB-CD1 3.48Å; E346-Y366 HydrophobicContact CB-CE1 4.2Å; E346-Y366 HydrophobicContact CB-CG 3.92Å; E346-Y366 HydrophobicContact CG-CD1 4.11Å; E346-Y366 WeakPolarHBondContact OE2-CD1 3.44Å; E346-Y366 PolarHBondContact OE2-N 2.84Å; N353-Y366 HydrophobicContact CB-CD2 4.32Å; N353-Y366 HydrophobicContact CB-CE1 4.23Å; N353-Y366 HydrophobicContact CB-CE2 3.75Å; N353-Y366 WeakPolarHBondContact ND2-CE1 3.42Å; V360-Y366 WeakPolarHBondContact O-CA 3.48Å; Y366-K381 WeakPolarHBondContact OH-CE 3.39Å; Y366-K381 PolarHBondContact OH-NZ 3.42Å; Y366-K381 VanDerWaalsContact OH-NZ 3.1Å
367F78.1Confident78Confident93 Ų9362.8 Ų62.841%0.40832%0.318SS..EExtended strand (participates in β ladder)trans-139153.9156.972.7-85.4000111.1V360 T362 Q369V360-F367 HydrophobicContact CB-CD1 4.21Å; V360-F367 HydrophobicContact CB-CE1 3.78Å; V360-F367 HydrophobicContact CB-CE2 4.31Å; V360-F367 HydrophobicContact CB-CZ 3.83Å; V360-F367 HydrophobicContact CG1-CD1 4.43Å; V360-F367 HydrophobicContact CG1-CE1 3.67Å; V360-F367 HydrophobicContact CG1-CZ 3.9Å; V360-F367 HydrophobicContact CG2-CE2 4.49Å; V360-F367 HydrophobicContact CG2-CZ 4.25Å; V360-F367 PolarHBondContact N-O 2.86Å; V360-F367 PolarHBondContact O-N 2.98Å; T362-F367 HydrophobicContact CG2-CD1 3.86Å; T362-F367 HydrophobicContact CG2-CE1 3.62Å; F367-Q369 HydrophobicContact CD2-CB 4.5Å; F367-Q369 HydrophobicContact CE2-CB 3.97Å
368C82.4Confident77.7Confident7 Ų767.5 Ų67.55%0.04735%0.354CS..EExtended strand (participates in β ladder)trans-88.6121175.8-51.70000109.9C355 Q358 L376 K380C355-C368 WeakPolarHBondContact CA-SG 3.21Å; C355-C368 HydrophobicContact CB-CB 3.71Å; C355-C368 WeakPolarHBondContact CB-SG 3.24Å; C355-C368 WeakPolarHBondContact SG-CA 3.48Å; C355-C368 WeakPolarHBondContact SG-CB 3.06Å; C355-C368 CovalentContact SG-SG 2.03Å; C355-C368 PolarHBondContact SG-SG 3.02Å; Q358-C368 CarbonylContact O-C 3.57Å; Q358-C368 WeakPolarHBondContact O-CA 3.3Å; C368-L376 HydrophobicContact CB-CD1 4.08Å; C368-K380 WeakPolarHBondContact CB-O 3.12Å; C368-K380 PolarHBondContact SG-O 3.26Å; C368-K380 VanDerWaalsContact SG-O 3.4Å
369Q75.3Confident77.5Confident88 Ų8866.7 Ų66.741%0.41135%0.353SS..EExtended strand (participates in β ladder)trans-100.3134.5173.6-175.5168.41.500110.5H357 Q358 V360 F367H357-Q369 WeakPolarHBondContact CB-O 3.39Å; Q358-Q369 HydrophobicContact CB-CB 4.35Å; Q358-Q369 PolarHBondContact N-O 3.24Å; Q358-Q369 PolarHBondContact O-N 3.38Å; V360-Q369 HydrophobicContact CG2-CB 3.85Å; F367-Q369 HydrophobicContact CD2-CB 4.5Å; F367-Q369 HydrophobicContact CE2-CB 3.97Å
370C82.1Confident76.8Confident18 Ų1873 Ų7312%0.12238%0.378CS..PPolyproline II helixtrans-87.1145.1169.7-60.60000110.2F374 C383C370-F374 HydrophobicContact CB-CB 3.87Å; C370-F374 VanDerWaalsContact CB-O 3.32Å; C370-F374 WeakPolarHBondContact CB-O 3.04Å; C370-C383 WeakPolarHBondContact CA-SG 3.02Å; C370-C383 HydrophobicContact CB-CB 3.93Å; C370-C383 WeakPolarHBondContact CB-SG 3.37Å; C370-C383 VanDerWaalsContact SG-CA 3.6Å; C370-C383 WeakPolarHBondContact SG-CB 3.28Å; C370-C383 CovalentContact SG-SG 2.04Å; C370-C383 PolarHBondContact SG-SG 2.87Å
371R78.9Confident76.8Confident163 Ų16375 Ų7562%0.61538%0.384SS*.PPolyproline II helixtrans-63.2159.2166.7-64.3172.2178.2166-2.7109.6F374R371-F374 HydrophobicContact CB-CD2 4.26Å; R371-F374 WeakPolarHBondContact O-CB 3.29Å; R371-F374 PolarHBondContact O-N 3.32Å; R371-F374 VanDerWaalsContact O-N 3.15Å
372D70.3Confident76.7Confident155 Ų15579.9 Ų79.983%0.82940%0.399SS*.THydrogen-bonded Turntrans-54.5148.5173.9-61.2-63.4000111.5F374D372-F374 VanDerWaalsContact C-N 3.26Å; D372-F374 WeakPolarHBondContact O-CD2 3Å; D372-F374 PolarHBondContact O-N 3.27Å
373G68.6Low77.1Confident15 Ų1577.9 Ų77.916%0.15539%0.387CS..THydrogen-bonded Turntrans76.71.6-16900000115.3N385 V386 E388G373-N385 PolarHBondContact O-OD1 2.03Å; G373-V386 WeakPolarHBondContact O-CB 3.26Å; G373-V386 PolarHBondContact O-N 2.84Å; G373-E388 WeakPolarHBondContact CA-OE1 3.47Å
374F78.4Confident77.2Confident43 Ų4376.8 Ų76.819%0.18938%0.375CS..EExtended strand (participates in β ladder)trans-129.4140.3176.4-58.9-97.5000112.7H357 C370 R371 D372 C383 I384 V404 G405H357-F374 AromaticContact CE1-CD1 3.76Å; H357-F374 AromaticContact CE1-CD2 3.94Å; H357-F374 AromaticContact CE1-CE1 3.92Å; H357-F374 AromaticContact CE1-CG 3.77Å; C370-F374 HydrophobicContact CB-CB 3.87Å; C370-F374 VanDerWaalsContact CB-O 3.32Å; C370-F374 WeakPolarHBondContact CB-O 3.04Å; R371-F374 HydrophobicContact CB-CD2 4.26Å; R371-F374 WeakPolarHBondContact O-CB 3.29Å; R371-F374 PolarHBondContact O-N 3.32Å; R371-F374 VanDerWaalsContact O-N 3.15Å; D372-F374 VanDerWaalsContact C-N 3.26Å; D372-F374 WeakPolarHBondContact O-CD2 3Å; D372-F374 PolarHBondContact O-N 3.27Å; F374-C383 HydrophobicContact CB-CB 4.1Å; F374-I384 CarbonylContact C-O 3.56Å; F374-I384 VanDerWaalsContact CA-O 3.32Å; F374-I384 WeakPolarHBondContact CA-O 3.43Å; F374-V404 HydrophobicContact CE1-CG1 3.79Å; F374-V404 HydrophobicContact CZ-CG1 3.65Å; F374-G405 VanDerWaalsContact CE2-CA 3.48Å
375R78.7Confident77.5Confident158 Ų15878.3 Ų78.360%0.59638%0.381SS*.EExtended strand (participates in β ladder)trans-106.6149.3172.261.7-178.5173.5156.2-0.6111.2C383 I384 V386R375-C383 WeakPolarHBondContact O-CA 3.22Å; R375-I384 HydrophobicContact CG-CD1 4.09Å; R375-I384 HydrophobicContact CG-CG1 3.6Å; R375-I384 PolarHBondContact N-O 2.04Å; R375-I384 PolarHBondContact O-N 3.37Å; R375-V386 HydrophobicContact CB-CG2 4.06Å; R375-V386 HydrophobicContact CG-CG2 4.18Å
376L80.3Confident77.4Confident75 Ų7578.7 Ų78.739%0.39338%0.381SS..EExtended strand (participates in β ladder)trans-74137.5178.1-162.769.8000110.2C368 K380C368-L376 HydrophobicContact CB-CD1 4.08Å; L376-K380 HydrophobicContact CD2-CB 4.24Å
377A76.5Confident77.1Confident20 Ų2079.5 Ų79.517%0.16539%0.389CS..  trans-82170.6178.800000112.2D379 K380 R382 I384A377-D379 PolarHBondContact O-N 2.77Å; A377-K380 PolarHBondContact O-N 3.33Å; A377-R382 HydrophobicContact CB-CB 4.05Å; A377-R382 WeakPolarHBondContact CB-O 3.36Å; A377-R382 PolarHBondContact N-O 2.04Å; A377-I384 HydrophobicContact CB-CG2 4.4Å
378S76.7Confident77.1Confident129 Ų12977.2 Ų77.290%0.90238%0.38SS*.THydrogen-bonded Turntrans-57.4-23.1-177.8-38.40000114.6K380S378-K380 VanDerWaalsContact C-N 3.26Å; S378-K380 PolarHBondContact O-N 2.86Å
379D75.9Confident77.1Confident89 Ų8978 Ų7848%0.47639%0.385SS..THydrogen-bonded Turntrans-78-5.8176.763.617000114.1A377 K381 R382A377-D379 PolarHBondContact O-N 2.77Å; D379-K381 PolarHBondContact O-N 2.85Å; D379-K381 VanDerWaalsContact O-N 3.16Å; D379-K381 PolarHBondContact OD1-N 3.16Å; D379-R382 WeakPolarHBondContact OD1-CB 3.17Å; D379-R382 PolarHBondContact OD1-N 2.86Å; D379-R382 VanDerWaalsContact OD2-CB 3.22Å; D379-R382 WeakPolarHBondContact OD2-CB 3.34Å
380K69.3Low77.3Confident153 Ų15378.6 Ų78.667%0.66540%0.399SS*.SBendtrans58.514.9-174.2-54.8-179.1-178.1177.50115.1C368 L376 A377 S378C368-K380 WeakPolarHBondContact CB-O 3.12Å; C368-K380 PolarHBondContact SG-O 3.26Å; C368-K380 VanDerWaalsContact SG-O 3.4Å; L376-K380 HydrophobicContact CD2-CB 4.24Å; A377-K380 PolarHBondContact O-N 3.33Å; S378-K380 VanDerWaalsContact C-N 3.26Å; S378-K380 PolarHBondContact O-N 2.86Å
381K77.4Confident76.7Confident75 Ų7584.2 Ų84.233%0.32643%0.428SS..SBendtrans-126.6-34.1-176.8-67.8-163.9176.9-163.90113.9N353 H356 Y366 D379N353-K381 PolarHBondContact O-NZ 3.3Å; H356-K381 VanDerWaalsContact CB-O 3.24Å; H356-K381 WeakPolarHBondContact CB-O 3.32Å; H356-K381 PolarHBondContact N-O 3.01Å; Y366-K381 WeakPolarHBondContact OH-CE 3.39Å; Y366-K381 PolarHBondContact OH-NZ 3.42Å; Y366-K381 VanDerWaalsContact OH-NZ 3.1Å; D379-K381 PolarHBondContact O-N 2.85Å; D379-K381 VanDerWaalsContact O-N 3.16Å; D379-K381 PolarHBondContact OD1-N 3.16Å
382R79.8Confident76.4Confident152 Ų15279.6 Ų79.657%0.57443%0.43SS*.  trans-93.1145.1-178.3-168.6176.1-163.51603111.1A377 D379A377-R382 HydrophobicContact CB-CB 4.05Å; A377-R382 WeakPolarHBondContact CB-O 3.36Å; A377-R382 PolarHBondContact N-O 2.04Å; D379-R382 WeakPolarHBondContact OD1-CB 3.17Å; D379-R382 PolarHBondContact OD1-N 2.86Å; D379-R382 VanDerWaalsContact OD2-CB 3.22Å; D379-R382 WeakPolarHBondContact OD2-CB 3.34Å
383C81.4Confident77Confident10 Ų1075 Ų757%0.06841%0.406CS..EExtended strand (participates in β ladder)trans-106.4136.8172-63.50000109.6H357 C370 F374 R375H357-C383 WeakPolarHBondContact ND1-CB 3.03Å; H357-C383 PolarHBondContact ND1-SG 3.44Å; H357-C383 VanDerWaalsContact ND1-SG 3.39Å; C370-C383 WeakPolarHBondContact CA-SG 3.02Å; C370-C383 HydrophobicContact CB-CB 3.93Å; C370-C383 WeakPolarHBondContact CB-SG 3.37Å; C370-C383 VanDerWaalsContact SG-CA 3.6Å; C370-C383 WeakPolarHBondContact SG-CB 3.28Å; C370-C383 CovalentContact SG-SG 2.04Å; C370-C383 PolarHBondContact SG-SG 2.87Å; F374-C383 HydrophobicContact CB-CB 4.1Å; R375-C383 WeakPolarHBondContact O-CA 3.22Å
384I78Confident77.3Confident70 Ų7074.9 Ų74.936%0.35941%0.405SS..EExtended strand (participates in β ladder)trans-118.1148.7173.659.8176.3000108.8F374 R375 A377F374-I384 CarbonylContact C-O 3.56Å; F374-I384 VanDerWaalsContact CA-O 3.32Å; F374-I384 WeakPolarHBondContact CA-O 3.43Å; R375-I384 HydrophobicContact CG-CD1 4.09Å; R375-I384 HydrophobicContact CG-CG1 3.6Å; R375-I384 PolarHBondContact N-O 2.04Å; R375-I384 PolarHBondContact O-N 3.37Å; A377-I384 HydrophobicContact CB-CG2 4.4Å
385N77.9Confident77.3Confident44 Ų4474.7 Ų74.724%0.23542%0.415CS..EExtended strand (participates in β ladder)trans-57.8144.5178.7-14546.1000109.9G373 N402 T403 V404 G405G373-N385 PolarHBondContact O-OD1 2.03Å; N385-N402 PolarHBondContact ND2-OD1 2.87Å; N385-T403 PolarHBondContact ND2-O 3.47Å; N385-V404 WeakPolarHBondContact OD1-CA 3.05Å; N385-G405 PolarHBondContact OD1-N 3.43Å
386V75.6Confident77.6Confident47 Ų4767.7 Ų67.729%0.28539%0.39SS..  trans-75.6166.2157.1177.80000107.4G373 R375 E388 N402G373-V386 WeakPolarHBondContact O-CB 3.26Å; G373-V386 PolarHBondContact O-N 2.84Å; R375-V386 HydrophobicContact CB-CG2 4.06Å; R375-V386 HydrophobicContact CG-CG2 4.18Å; V386-E388 WeakPolarHBondContact CB-OE1 3.35Å; V386-E388 HydrophobicContact CG1-CG 4.36Å; V386-E388 WeakPolarHBondContact CG1-OE1 3.44Å; V386-N402 PolarHBondContact O-ND2 2.04Å
387D76.5Confident77.7Confident66 Ų6668.7 Ų68.735%0.35340%0.396SS..  trans-125.590.6168.3-166.7-60.5000107C389 S390 N402D387-C389 PolarHBondContact O-N 3.12Å; D387-C389 PolarHBondContact OD1-N 3.38Å; D387-S390 PolarHBondContact O-N 2.88Å; D387-S390 VanDerWaalsContact OD1-CB 3.28Å; D387-S390 WeakPolarHBondContact OD1-CB 3.05Å; D387-S390 PolarHBondContact OD1-N 2.86Å; D387-S390 PolarHBondContact OD1-OG 3Å; D387-N402 WeakPolarHBondContact CA-ND2 3.27Å; D387-N402 WeakPolarHBondContact CB-ND2 3.32Å; D387-N402 PolarHBondContact OD2-ND2 3.13Å
388E78.5Confident78.3Confident44 Ų4469.7 Ų69.721%0.20640%0.397CS..SBendtrans-65-32.6-178.8-69.975.1-166.800111.2G373 V386 S390 N391 G394G373-E388 WeakPolarHBondContact CA-OE1 3.47Å; V386-E388 WeakPolarHBondContact CB-OE1 3.35Å; V386-E388 HydrophobicContact CG1-CG 4.36Å; V386-E388 WeakPolarHBondContact CG1-OE1 3.44Å; E388-S390 VanDerWaalsContact C-N 3.32Å; E388-S390 PolarHBondContact O-N 3.44Å; E388-N391 CarbonylContact O-C 3.45Å; E388-N391 PolarHBondContact O-N 3.45Å; E388-G394 VanDerWaalsContact O-CA 3.29Å; E388-G394 WeakPolarHBondContact O-CA 3.46Å; E388-G394 PolarHBondContact O-N 3.45Å
389C82.5Confident78.7Confident23 Ų2368.6 Ų68.616%0.15538%0.376CS..THydrogen-bonded Turntrans-64.5-36.3178.3-59.70000112.4D387 N391 N393 C400 N402D387-C389 PolarHBondContact O-N 3.12Å; D387-C389 PolarHBondContact OD1-N 3.38Å; C389-N391 PolarHBondContact O-N 3.31Å; C389-N391 VanDerWaalsContact O-N 3.12Å; C389-N393 VanDerWaalsContact O-CA 3.28Å; C389-N393 WeakPolarHBondContact O-CA 3.22Å; C389-N393 PolarHBondContact O-N 2.94Å; C389-N393 VanDerWaalsContact O-N 3.16Å; C389-C400 WeakPolarHBondContact CA-SG 3.29Å; C389-C400 HydrophobicContact CB-CB 3.7Å; C389-C400 WeakPolarHBondContact CB-SG 3.47Å; C389-C400 WeakPolarHBondContact SG-CB 3.03Å; C389-C400 PolarHBondContact SG-O 3.27Å; C389-C400 CovalentContact SG-SG 2.04Å; C389-C400 PolarHBondContact SG-SG 3.49Å; C389-N402 PolarHBondContact SG-N 3.38Å
390S80.2Confident79.1Confident101 Ų10165.3 Ų65.371%0.70636%0.36SS*.THydrogen-bonded Turntrans-63.6-11.6172.6-62.40000114.1D387 E388D387-S390 PolarHBondContact O-N 2.88Å; D387-S390 VanDerWaalsContact OD1-CB 3.28Å; D387-S390 WeakPolarHBondContact OD1-CB 3.05Å; D387-S390 PolarHBondContact OD1-N 2.86Å; D387-S390 PolarHBondContact OD1-OG 3Å; E388-S390 VanDerWaalsContact C-N 3.32Å; E388-S390 PolarHBondContact O-N 3.44Å
391N70.1Confident79.6Confident137 Ų13761.7 Ų61.773%0.73335%0.347SS*.THydrogen-bonded Turntrans-119.586.6179.4-174.141.8000111.2E388 C389E388-N391 CarbonylContact O-C 3.45Å; E388-N391 PolarHBondContact O-N 3.45Å; C389-N391 PolarHBondContact O-N 3.31Å; C389-N391 VanDerWaalsContact O-N 3.12Å
392G71.4Confident79.7Confident65 Ų6560.9 Ų60.967%0.6735%0.347SS*.THydrogen-bonded Turntrans69.137.9178.300000113.7G394 G395G392-G394 PolarHBondContact O-N 3.03Å; G392-G395 PolarHBondContact O-N 3.06Å
393N83.1Confident79.3Confident60 Ų6056.6 Ų56.632%0.32134%0.337SS..G310 helixtrans56.630.6179.8-159.543.3000113.3C389 G395 C396 H398 C400C389-N393 VanDerWaalsContact O-CA 3.28Å; C389-N393 WeakPolarHBondContact O-CA 3.22Å; C389-N393 PolarHBondContact O-N 2.94Å; C389-N393 VanDerWaalsContact O-N 3.16Å; N393-G395 PolarHBondContact O-N 2.72Å; N393-C396 PolarHBondContact ND2-O 3.46Å; N393-C396 WeakPolarHBondContact O-CB 3.05Å; N393-C396 PolarHBondContact O-N 2.99Å; N393-C396 PolarHBondContact O-SG 2.96Å; N393-H398 PolarHBondContact ND2-O 2.04Å; N393-C400 WeakPolarHBondContact O-CB 3.45Å; N393-C400 PolarHBondContact O-SG 3.3Å; N393-C400 VanDerWaalsContact OD1-CB 3.26Å; N393-C400 WeakPolarHBondContact OD1-CB 3.44Å
394G75Confident79Confident12 Ų1262 Ų6212%0.12437%0.369CS..G310 helixtrans63.9-0.8-172.300000114.8E388 G392 R422E388-G394 VanDerWaalsContact O-CA 3.29Å; E388-G394 WeakPolarHBondContact O-CA 3.46Å; E388-G394 PolarHBondContact O-N 3.45Å; G392-G394 PolarHBondContact O-N 3.03Å; G394-R422 PolarHBondContact O-NH1 3.13Å; G394-R422 PolarHBondContact O-NH2 3.12Å
395G78.6Confident78.5Confident39 Ų3959.8 Ų59.840%0.40236%0.364SS..G310 helixtrans70.435.9-162.300000113.8G392 N393 R422G392-G395 PolarHBondContact O-N 3.06Å; N393-G395 PolarHBondContact O-N 2.72Å; G395-R422 WeakPolarHBondContact O-CB 3.14Å; G395-R422 WeakPolarHBondContact O-CG 3.47Å; G395-R422 PolarHBondContact O-NH1 3.36Å; G395-R422 VanDerWaalsContact O-NH1 3.13Å
396C84.8Confident78.4Confident11 Ų1160.5 Ų60.57%0.07437%0.373CS..  trans-91.3144.3164.8-53.10000110.6N393 C400 C409N393-C396 PolarHBondContact ND2-O 3.46Å; N393-C396 WeakPolarHBondContact O-CB 3.05Å; N393-C396 PolarHBondContact O-N 2.99Å; N393-C396 PolarHBondContact O-SG 2.96Å; C396-C400 HydrophobicContact CB-CB 4.21Å; C396-C409 VanDerWaalsContact CA-SG 3.57Å; C396-C409 HydrophobicContact CB-CB 3.61Å; C396-C409 WeakPolarHBondContact CB-SG 3.43Å; C396-C409 WeakPolarHBondContact SG-CA 3.36Å; C396-C409 WeakPolarHBondContact SG-CB 3.06Å; C396-C409 CovalentContact SG-SG 2.03Å; C396-C409 PolarHBondContact SG-SG 3.03Å
397D83.4Confident78.5Confident95 Ų9559.3 Ų59.351%0.50837%0.366SS..SBendtrans-67.1-43174.6-97.2-16.8000113R422 T423 C424D397-R422 PolarHBondContact N-O 2.84Å; D397-T423 VanDerWaalsContact OD2-CA 3.32Å; D397-T423 WeakPolarHBondContact OD2-CA 3.29Å; D397-T423 WeakPolarHBondContact OD2-CG2 3.46Å; D397-C424 HydrophobicContact CB-CB 4.32Å; D397-C424 PolarHBondContact OD2-N 3.1Å
398H88.2Confident78.7Confident42 Ų4260.8 Ų60.819%0.19437%0.371CS..SBendtrans-112.5-105.9-172.7-77.1148.2000111.4N393 E410 K412 C424N393-H398 PolarHBondContact ND2-O 2.04Å; H398-E410 WeakPolarHBondContact CB-O 3.02Å; H398-K412 VanDerWaalsContact CD2-CE 3.44Å; H398-K412 WeakPolarHBondContact CD2-CE 3.28Å; H398-K412 PolarHBondContact CD2-NZ 2.78Å; H398-K412 VanDerWaalsContact CD2-NZ 3.26Å; H398-K412 PolarHBondContact NE2-NZ 3.35Å; H398-C424 WeakPolarHBondContact ND1-CB 3.22Å; H398-C424 PolarHBondContact ND1-SG 3.12Å; H398-C424 VanDerWaalsContact ND1-SG 3.43Å
399F84.1Confident79.1Confident106 Ų10659 Ų5947%0.46536%0.363SS..EExtended strand (participates in β ladder)trans-90.7139-177.6-56-63.3000110.5C409 E410 K412F399-C409 CarbonylContact O-C 3.5Å; F399-C409 WeakPolarHBondContact O-CA 3.32Å; F399-E410 HydrophobicContact CB-CB 4.17Å; F399-E410 WeakPolarHBondContact CB-O 3.48Å; F399-E410 PolarHBondContact N-O 3.48Å; F399-E410 PolarHBondContact O-N 3.17Å; F399-K412 HydrophobicContact CE2-CB 4.43Å; F399-K412 HydrophobicContact CE2-CG 3.68Å; F399-K412 HydrophobicContact CZ-CG 3.92Å
400C85.9Confident79Confident20 Ų2062.2 Ų62.214%0.13538%0.376CS..EExtended strand (participates in β ladder)trans-115.1124.7169.2-173.90000109.1C389 N393 C396C389-C400 WeakPolarHBondContact CA-SG 3.29Å; C389-C400 HydrophobicContact CB-CB 3.7Å; C389-C400 WeakPolarHBondContact CB-SG 3.47Å; C389-C400 WeakPolarHBondContact SG-CB 3.03Å; C389-C400 PolarHBondContact SG-O 3.27Å; C389-C400 CovalentContact SG-SG 2.04Å; C389-C400 PolarHBondContact SG-SG 3.49Å; N393-C400 WeakPolarHBondContact O-CB 3.45Å; N393-C400 PolarHBondContact O-SG 3.3Å; N393-C400 VanDerWaalsContact OD1-CB 3.26Å; N393-C400 WeakPolarHBondContact OD1-CB 3.44Å; C396-C400 HydrophobicContact CB-CB 4.21Å
401L78.8Confident79.4Confident77 Ų7758.7 Ų58.740%0.40335%0.351SS..EExtended strand (participates in β ladder)trans-106.7119173.5-62.5179.9000109.1T403 S407 H408 E410L401-T403 PolarHBondContact O-N 3.1Å; L401-S407 CarbonylContact O-C 3.54Å; L401-S407 WeakPolarHBondContact O-CA 3.01Å; L401-H408 PolarHBondContact N-O 2.82Å; L401-H408 PolarHBondContact O-N 3.42Å; L401-E410 VanDerWaalsContact CD1-CD 3.46Å; L401-E410 HydrophobicContact CD1-CG 4.11Å; L401-E410 WeakPolarHBondContact CD1-OE1 3.36Å
402N79.6Confident79.9Confident58 Ų5856.8 Ų56.831%0.3134%0.336SS..EExtended strand (participates in β ladder)trans-72.9121.7172.4-1776.8000109.2N385 V386 D387 C389N385-N402 PolarHBondContact ND2-OD1 2.87Å; V386-N402 PolarHBondContact O-ND2 2.04Å; D387-N402 WeakPolarHBondContact CA-ND2 3.27Å; D387-N402 WeakPolarHBondContact CB-ND2 3.32Å; D387-N402 PolarHBondContact OD2-ND2 3.13Å; C389-N402 PolarHBondContact SG-N 3.38Å
403T71.9Confident80.3Confident61 Ų6160 Ų6037%0.37434%0.343SS..EExtended strand (participates in β ladder)trans-116.8163.4173.878.90000110.1N385 L401 G405 S406 H408N385-T403 PolarHBondContact ND2-O 3.47Å; L401-T403 PolarHBondContact O-N 3.1Å; T403-G405 PolarHBondContact O-N 2.91Å; T403-S406 CarbonylContact C-O 3.57Å; T403-S406 VanDerWaalsContact CA-O 3.27Å; T403-S406 WeakPolarHBondContact CA-O 3.01Å; T403-S406 WeakPolarHBondContact CB-O 3.18Å; T403-S406 PolarHBondContact N-O 2.81Å; T403-S406 PolarHBondContact O-N 2.03Å; T403-S406 PolarHBondContact OG1-O 2.84Å; T403-H408 HydrophobicContact CG2-CB 4.31Å
404V75.3Confident80Confident123 Ų12357.9 Ų57.975%0.74534%0.335SS*.THydrogen-bonded Turntrans-75.589.9-172.2178.20000110.5F374 N385F374-V404 HydrophobicContact CE1-CG1 3.79Å; F374-V404 HydrophobicContact CZ-CG1 3.65Å; N385-V404 WeakPolarHBondContact OD1-CA 3.05Å
405G67.5Low80.5Confident24 Ų2459.5 Ų59.525%0.24734%0.339CS..THydrogen-bonded Turntrans1103-176.200000116.1F374 N385 T403F374-G405 VanDerWaalsContact CE2-CA 3.48Å; N385-G405 PolarHBondContact OD1-N 3.43Å; T403-G405 PolarHBondContact O-N 2.91Å
406S74.9Confident80.6Confident60 Ų6062 Ų6242%0.4234%0.339SS..EExtended strand (participates in β ladder)trans-169.9157.4177.5-172.20000111.9T403T403-S406 CarbonylContact C-O 3.57Å; T403-S406 VanDerWaalsContact CA-O 3.27Å; T403-S406 WeakPolarHBondContact CA-O 3.01Å; T403-S406 WeakPolarHBondContact CB-O 3.18Å; T403-S406 PolarHBondContact N-O 2.81Å; T403-S406 PolarHBondContact O-N 2.03Å; T403-S406 PolarHBondContact OG1-O 2.84Å
407S77.3Confident80.6Confident21 Ų2164.3 Ų64.315%0.14735%0.35CS..EExtended strand (participates in β ladder)trans-79.6153155.353.40000111.8L401L401-S407 CarbonylContact O-C 3.54Å; L401-S407 WeakPolarHBondContact O-CA 3.01Å
408H80.7Confident80.5Confident97 Ų9760.8 Ų60.845%0.44933%0.332SS..EExtended strand (participates in β ladder)trans-118.2143.9159.3-172.357.7000109.3L401 T403L401-H408 PolarHBondContact N-O 2.82Å; L401-H408 PolarHBondContact O-N 3.42Å; T403-H408 HydrophobicContact CG2-CB 4.31Å
409C86.9Confident80.2Confident6 Ų664.4 Ų64.44%0.04137%0.369CS..EExtended strand (participates in β ladder)trans-105.4132.9177.9-57.60000110C396 F399 L417 G421C396-C409 VanDerWaalsContact CA-SG 3.57Å; C396-C409 HydrophobicContact CB-CB 3.61Å; C396-C409 WeakPolarHBondContact CB-SG 3.43Å; C396-C409 WeakPolarHBondContact SG-CA 3.36Å; C396-C409 WeakPolarHBondContact SG-CB 3.06Å; C396-C409 CovalentContact SG-SG 2.03Å; C396-C409 PolarHBondContact SG-SG 3.03Å; F399-C409 CarbonylContact O-C 3.5Å; F399-C409 WeakPolarHBondContact O-CA 3.32Å; C409-L417 HydrophobicContact CB-CD1 3.96Å; C409-L417 WeakPolarHBondContact O-CD2 3.34Å; C409-G421 WeakPolarHBondContact CB-O 3.28Å; C409-G421 PolarHBondContact SG-O 3.48Å; C409-G421 VanDerWaalsContact SG-O 3.34Å
410E82.2Confident79.8Confident92 Ų9263.4 Ų63.443%0.4337%0.369SS..EExtended strand (participates in β ladder)trans-120.6143.8173.8-71.3-175.1172.500110.7H398 F399 L401H398-E410 WeakPolarHBondContact CB-O 3.02Å; F399-E410 HydrophobicContact CB-CB 4.17Å; F399-E410 WeakPolarHBondContact CB-O 3.48Å; F399-E410 PolarHBondContact N-O 3.48Å; F399-E410 PolarHBondContact O-N 3.17Å; L401-E410 VanDerWaalsContact CD1-CD 3.46Å; L401-E410 HydrophobicContact CD1-CG 4.11Å; L401-E410 WeakPolarHBondContact CD1-OE1 3.36Å
411C87.7Confident79.4Confident27 Ų2764 Ų6418%0.18238%0.378CS..PPolyproline II helixtrans-93.4157176.7-60.90000111.3F415 F416 L417 C424C411-F415 HydrophobicContact CB-CB 3.84Å; C411-F415 WeakPolarHBondContact CB-O 3.01Å; C411-F416 VanDerWaalsContact SG-C 3.6Å; C411-L417 VanDerWaalsContact SG-CA 3.56Å; C411-C424 WeakPolarHBondContact CA-SG 3.35Å; C411-C424 HydrophobicContact CB-CB 3.94Å; C411-C424 WeakPolarHBondContact CB-SG 3.35Å; C411-C424 WeakPolarHBondContact SG-CB 3.46Å; C411-C424 CovalentContact SG-SG 2.04Å; C411-C424 PolarHBondContact SG-SG 2.72Å
412K80.8Confident79.6Confident97 Ų9765.6 Ų65.642%0.42238%0.379SS..PPolyproline II helixtrans-63.9156167.8-65.2169.4-172.3151.30110H398 F399 G414 F415H398-K412 VanDerWaalsContact CD2-CE 3.44Å; H398-K412 WeakPolarHBondContact CD2-CE 3.28Å; H398-K412 PolarHBondContact CD2-NZ 2.78Å; H398-K412 VanDerWaalsContact CD2-NZ 3.26Å; H398-K412 PolarHBondContact NE2-NZ 3.35Å; F399-K412 HydrophobicContact CE2-CB 4.43Å; F399-K412 HydrophobicContact CE2-CG 3.68Å; F399-K412 HydrophobicContact CZ-CG 3.92Å; K412-G414 PolarHBondContact O-N 3.25Å; K412-F415 HydrophobicContact CB-CD2 4.09Å; K412-F415 WeakPolarHBondContact O-CB 3.35Å; K412-F415 PolarHBondContact O-N 3.03Å
413T79.8Confident79.8Confident133 Ų13365.5 Ų65.582%0.81638%0.38SS*.THydrogen-bonded Turntrans-51.2138.5168.947.50000110.7F415T413-F415 VanDerWaalsContact C-N 3.34Å
414G75.8Confident80.5Confident14 Ų1463.3 Ų63.314%0.14437%0.367CS..THydrogen-bonded Turntrans85.8-4.1-172.100000114.8K412 I427K412-G414 PolarHBondContact O-N 3.25Å; G414-I427 WeakPolarHBondContact O-CB 3.48Å; G414-I427 PolarHBondContact O-N 3.41Å
415F86.9Confident80.8Confident47 Ų4762.5 Ų62.521%0.20636%0.355CS..EExtended strand (participates in β ladder)trans-123.1145.5176.5-63.3-95.9000111.6C411 K412 T413 C424 E425 D426 P445C411-F415 HydrophobicContact CB-CB 3.84Å; C411-F415 WeakPolarHBondContact CB-O 3.01Å; K412-F415 HydrophobicContact CB-CD2 4.09Å; K412-F415 WeakPolarHBondContact O-CB 3.35Å; K412-F415 PolarHBondContact O-N 3.03Å; T413-F415 VanDerWaalsContact C-N 3.34Å; F415-C424 HydrophobicContact CB-CB 4.28Å; F415-E425 CarbonylContact C-O 3.55Å; F415-E425 VanDerWaalsContact CA-O 3.23Å; F415-E425 WeakPolarHBondContact CA-O 3.19Å; F415-E425 WeakPolarHBondContact CB-O 3.28Å; F415-D426 HydrophobicContact CD1-CB 4.4Å; F415-D426 HydrophobicContact CE1-CB 4.3Å; F415-P445 HydrophobicContact CZ-CB 4.15Å
416F80.5Confident81.6Confident92 Ų9263.6 Ų63.640%0.40436%0.356SS..EExtended strand (participates in β ladder)trans-110.114717473.4-82.4000111.7C411 T418 C424 E425 D426 I427C411-F416 VanDerWaalsContact SG-C 3.6Å; F416-T418 HydrophobicContact CE2-CG2 4.41Å; F416-C424 WeakPolarHBondContact O-CA 2.99Å; F416-E425 HydrophobicContact CD1-CB 4.16Å; F416-E425 VanDerWaalsContact CD1-O 3.3Å; F416-E425 WeakPolarHBondContact CD1-O 3.44Å; F416-E425 HydrophobicContact CE1-CB 3.51Å; F416-E425 HydrophobicContact CE2-CB 4.22Å; F416-E425 HydrophobicContact CZ-CB 3.54Å; F416-E425 WeakPolarHBondContact CZ-OE2 3.04Å; F416-E425 PolarHBondContact N-O 2.74Å; F416-E425 PolarHBondContact O-N 3.16Å; F416-D426 WeakPolarHBondContact CE1-O 3.44Å; F416-I427 HydrophobicContact CB-CD1 4.15Å; F416-I427 HydrophobicContact CB-CG1 3.87Å; F416-I427 HydrophobicContact CD1-CG1 3.76Å; F416-I427 HydrophobicContact CG-CG1 4.29Å
417L85.4Confident81.8Confident58 Ų5864 Ų6430%0.30435%0.352SS..EExtended strand (participates in β ladder)trans-78.4124177-165.373.4000109.3C409 C411C409-L417 HydrophobicContact CB-CD1 3.96Å; C409-L417 WeakPolarHBondContact O-CD2 3.34Å; C411-L417 VanDerWaalsContact SG-CA 3.56Å
418T81.3Confident82Confident22 Ų2266 Ų6614%0.13536%0.362CS..  trans-73.6173.5-178.672.40000112.2F416 D420 G421 T423 E425F416-T418 HydrophobicContact CE2-CG2 4.41Å; T418-D420 PolarHBondContact O-N 3.31Å; T418-D420 PolarHBondContact OG1-OD1 3.29Å; T418-G421 PolarHBondContact O-N 2.9Å; T418-T423 WeakPolarHBondContact CG2-O 3.43Å; T418-T423 PolarHBondContact N-O 3.5Å; T418-T423 PolarHBondContact OG1-O 2.84Å; T418-E425 HydrophobicContact CG2-CB 3.77Å; T418-E425 HydrophobicContact CG2-CG 3.45Å; T418-E425 VanDerWaalsContact CG2-CG 3.45Å
419A80.2Confident82.1Confident118 Ų11863.3 Ų63.398%0.97535%0.349SS*.THydrogen-bonded Turntrans-65.1-2.7-177.300000115.4
420D75.8Confident82Confident85 Ų8564.2 Ų64.246%0.45536%0.355SS..THydrogen-bonded Turntrans-87.6-9.7169.680.2-10.6000113.8T418 R422 T423T418-D420 PolarHBondContact O-N 3.31Å; T418-D420 PolarHBondContact OG1-OD1 3.29Å; D420-R422 VanDerWaalsContact C-N 3.33Å; D420-R422 WeakPolarHBondContact OD1-CA 3.23Å; D420-R422 PolarHBondContact OD1-N 3.21Å; D420-T423 PolarHBondContact OD1-N 3.3Å; D420-T423 PolarHBondContact OD2-OG1 3.26Å
421G79.2Confident82Confident32 Ų3265.8 Ų65.833%0.3337%0.371SS..SBendtrans71.719.6-179.200000114.8C409 T418C409-G421 WeakPolarHBondContact CB-O 3.28Å; C409-G421 PolarHBondContact SG-O 3.48Å; C409-G421 VanDerWaalsContact SG-O 3.34Å; T418-G421 PolarHBondContact O-N 2.9Å
422R81.8Confident81.4Confident111 Ų11170.5 Ų70.542%0.41939%0.394SS..SBendtrans-142.8-44.7-170.5-70.6167.6174.3-92.9-11.2114.5G394 G395 D397 D420G394-R422 PolarHBondContact O-NH1 3.13Å; G394-R422 PolarHBondContact O-NH2 3.12Å; G395-R422 WeakPolarHBondContact O-CB 3.14Å; G395-R422 WeakPolarHBondContact O-CG 3.47Å; G395-R422 PolarHBondContact O-NH1 3.36Å; G395-R422 VanDerWaalsContact O-NH1 3.13Å; D397-R422 PolarHBondContact N-O 2.84Å; D420-R422 VanDerWaalsContact C-N 3.33Å; D420-R422 WeakPolarHBondContact OD1-CA 3.23Å; D420-R422 PolarHBondContact OD1-N 3.21Å
423T83.6Confident81.4Confident55 Ų5572.4 Ų72.434%0.33741%0.409SS..  trans-85.3138.7-176.4-52.20000109.2D397 T418 D420D397-T423 VanDerWaalsContact OD2-CA 3.32Å; D397-T423 WeakPolarHBondContact OD2-CA 3.29Å; D397-T423 WeakPolarHBondContact OD2-CG2 3.46Å; T418-T423 WeakPolarHBondContact CG2-O 3.43Å; T418-T423 PolarHBondContact N-O 3.5Å; T418-T423 PolarHBondContact OG1-O 2.84Å; D420-T423 PolarHBondContact OD1-N 3.3Å; D420-T423 PolarHBondContact OD2-OG1 3.26Å
424C87Confident81.5Confident15 Ų1568.9 Ų68.910%0.10139%0.385CS..EExtended strand (participates in β ladder)trans-109.4117.4-177.9-69.20000111.6D397 H398 C411 F415 F416D397-C424 HydrophobicContact CB-CB 4.32Å; D397-C424 PolarHBondContact OD2-N 3.1Å; H398-C424 WeakPolarHBondContact ND1-CB 3.22Å; H398-C424 PolarHBondContact ND1-SG 3.12Å; H398-C424 VanDerWaalsContact ND1-SG 3.43Å; C411-C424 WeakPolarHBondContact CA-SG 3.35Å; C411-C424 HydrophobicContact CB-CB 3.94Å; C411-C424 WeakPolarHBondContact CB-SG 3.35Å; C411-C424 WeakPolarHBondContact SG-CB 3.46Å; C411-C424 CovalentContact SG-SG 2.04Å; C411-C424 PolarHBondContact SG-SG 2.72Å; F415-C424 HydrophobicContact CB-CB 4.28Å; F416-C424 WeakPolarHBondContact O-CA 2.99Å
425E80.9Confident81.4Confident106 Ų10669 Ų6950%0.49539%0.385SS..EExtended strand (participates in β ladder)trans-100.9154.1175.2-81.3173.5-174.300111.3F415 F416 T418F415-E425 CarbonylContact C-O 3.55Å; F415-E425 VanDerWaalsContact CA-O 3.23Å; F415-E425 WeakPolarHBondContact CA-O 3.19Å; F415-E425 WeakPolarHBondContact CB-O 3.28Å; F416-E425 HydrophobicContact CD1-CB 4.16Å; F416-E425 VanDerWaalsContact CD1-O 3.3Å; F416-E425 WeakPolarHBondContact CD1-O 3.44Å; F416-E425 HydrophobicContact CE1-CB 3.51Å; F416-E425 HydrophobicContact CE2-CB 4.22Å; F416-E425 HydrophobicContact CZ-CB 3.54Å; F416-E425 WeakPolarHBondContact CZ-OE2 3.04Å; F416-E425 PolarHBondContact N-O 2.74Å; F416-E425 PolarHBondContact O-N 3.16Å; T418-E425 HydrophobicContact CG2-CB 3.77Å; T418-E425 HydrophobicContact CG2-CG 3.45Å; T418-E425 VanDerWaalsContact CG2-CG 3.45Å
426D84.6Confident81.1Confident48 Ų4868.7 Ų68.726%0.25740%0.395SS..EExtended strand (participates in β ladder)trans-72.8134.5-176.5-174.450.9000111.9F415 F416 D428 N443 P445 G446F415-D426 HydrophobicContact CD1-CB 4.4Å; F415-D426 HydrophobicContact CE1-CB 4.3Å; F416-D426 WeakPolarHBondContact CE1-O 3.44Å; D426-D428 PolarHBondContact O-N 2.86Å; D426-N443 PolarHBondContact OD2-ND2 2.94Å; D426-P445 VanDerWaalsContact OD1-CA 3.31Å; D426-P445 WeakPolarHBondContact OD1-CA 2.97Å; D426-G446 PolarHBondContact OD1-N 2.02Å
427I79.7Confident81.3Confident68 Ų6864.8 Ų64.835%0.34938%0.379SS..  trans-87.395.8174.7-56.9170.4000107.9G414 F416 E429G414-I427 WeakPolarHBondContact O-CB 3.48Å; G414-I427 PolarHBondContact O-N 3.41Å; F416-I427 HydrophobicContact CB-CD1 4.15Å; F416-I427 HydrophobicContact CB-CG1 3.87Å; F416-I427 HydrophobicContact CD1-CG1 3.76Å; F416-I427 HydrophobicContact CG-CG1 4.29Å; I427-E429 HydrophobicContact CG2-CG 4.22Å; I427-E429 PolarHBondContact O-N 3.29Å
428D82.1Confident81.2Confident64 Ų6466.2 Ų66.234%0.34239%0.387SS..  trans-66.194.3173.2-166.3-53.3000110.7D426 C430 V431 N443D426-D428 PolarHBondContact O-N 2.86Å; D428-C430 PolarHBondContact O-N 2.9Å; D428-C430 WeakPolarHBondContact OD1-CA 3.01Å; D428-C430 VanDerWaalsContact OD1-CB 3.31Å; D428-C430 WeakPolarHBondContact OD1-CB 3.22Å; D428-C430 PolarHBondContact OD1-N 3.22Å; D428-C430 VanDerWaalsContact OD1-N 3.09Å; D428-V431 HydrophobicContact CB-CG2 4.13Å; D428-V431 PolarHBondContact O-N 3.43Å; D428-V431 PolarHBondContact OD1-N 3.38Å; D428-N443 WeakPolarHBondContact CA-ND2 3.4Å; D428-N443 WeakPolarHBondContact CB-ND2 3.41Å; D428-N443 PolarHBondContact OD2-ND2 3.36Å
429E82.8Confident81.5Confident39 Ų3966.8 Ų66.818%0.18239%0.388CS..THydrogen-bonded Turntrans-70.7-22.1-178.7-57.8108151.600111.9I427 V431 N432 A435 Y448I427-E429 HydrophobicContact CG2-CG 4.22Å; I427-E429 PolarHBondContact O-N 3.29Å; E429-V431 VanDerWaalsContact C-N 3.32Å; E429-V431 PolarHBondContact O-N 2.8Å; E429-N432 CarbonylContact O-C 3.55Å; E429-N432 PolarHBondContact O-N 3.03Å; E429-N432 VanDerWaalsContact O-O 3.06Å; E429-A435 HydrophobicContact CB-CB 3.7Å; E429-A435 WeakPolarHBondContact O-CA 2.99Å; E429-A435 PolarHBondContact O-N 2.71Å; E429-Y448 HydrophobicContact CB-CD1 3.66Å; E429-Y448 HydrophobicContact CB-CE1 4.19Å; E429-Y448 HydrophobicContact CB-CG 4.16Å; E429-Y448 VanDerWaalsContact CD-CD1 3.45Å; E429-Y448 HydrophobicContact CG-CD1 3.84Å; E429-Y448 HydrophobicContact CG-CE1 4.24Å; E429-Y448 VanDerWaalsContact OE2-CD1 3.3Å; E429-Y448 WeakPolarHBondContact OE2-CD1 3.31Å; E429-Y448 PolarHBondContact OE2-N 3.06Å
430C84Confident81.7Confident26 Ų2666.7 Ų66.718%0.17637%0.367CS..THydrogen-bonded Turntrans-67.4-31.7177.4-59.30000112.5D428 N432 N434 C441 S442 N443D428-C430 PolarHBondContact O-N 2.9Å; D428-C430 WeakPolarHBondContact OD1-CA 3.01Å; D428-C430 VanDerWaalsContact OD1-CB 3.31Å; D428-C430 WeakPolarHBondContact OD1-CB 3.22Å; D428-C430 PolarHBondContact OD1-N 3.22Å; D428-C430 VanDerWaalsContact OD1-N 3.09Å; C430-N432 PolarHBondContact O-N 2.96Å; C430-N434 VanDerWaalsContact O-CA 3.32Å; C430-N434 WeakPolarHBondContact O-CA 3.46Å; C430-N434 PolarHBondContact O-N 3.01Å; C430-C441 WeakPolarHBondContact CA-SG 3.01Å; C430-C441 HydrophobicContact CB-CB 3.61Å; C430-C441 WeakPolarHBondContact CB-SG 3.24Å; C430-C441 WeakPolarHBondContact SG-CB 3.02Å; C430-C441 CovalentContact SG-SG 2.03Å; C430-C441 PolarHBondContact SG-SG 2.97Å; C430-S442 PolarHBondContact SG-N 3.49Å; C430-S442 VanDerWaalsContact SG-N 3.39Å; C430-N443 PolarHBondContact SG-N 2.91Å
431V81.6Confident82.3Confident125 Ų12563 Ų6376%0.75835%0.348SS*.THydrogen-bonded Turntrans-63.4-31.3169.21730000111.7D428 E429 N433D428-V431 HydrophobicContact CB-CG2 4.13Å; D428-V431 PolarHBondContact O-N 3.43Å; D428-V431 PolarHBondContact OD1-N 3.38Å; E429-V431 VanDerWaalsContact C-N 3.32Å; E429-V431 PolarHBondContact O-N 2.8Å; V431-N433 PolarHBondContact O-N 3.03Å
432N75.8Confident82.3Confident126 Ų12663 Ų6367%0.67434%0.343SS*.THydrogen-bonded Turntrans-100.290.6-173-162.312.1000112E429 C430 N434 A435E429-N432 CarbonylContact O-C 3.55Å; E429-N432 PolarHBondContact O-N 3.03Å; E429-N432 VanDerWaalsContact O-O 3.06Å; C430-N432 PolarHBondContact O-N 2.96Å; N432-N434 VanDerWaalsContact C-N 3.32Å; N432-N434 PolarHBondContact O-N 2.03Å; N432-A435 PolarHBondContact O-N 3.32Å
433N79.7Confident82.3Confident137 Ų13759.7 Ų59.773%0.73333%0.333SS*.G310 helixtrans59.336.6-178.2-166.665.8000113.6V431 A435 G436V431-N433 PolarHBondContact O-N 3.03Å; N433-A435 PolarHBondContact O-N 3Å; N433-A435 VanDerWaalsContact O-N 3.11Å; N433-G436 PolarHBondContact O-N 3.32Å
434N81.9Confident82.1Confident59 Ų5961.4 Ų61.432%0.31634%0.337SS..G310 helixtrans55.128.2-179.9-160.945.8000113C430 N432 G436 C437 H439 C441C430-N434 VanDerWaalsContact O-CA 3.32Å; C430-N434 WeakPolarHBondContact O-CA 3.46Å; C430-N434 PolarHBondContact O-N 3.01Å; N432-N434 VanDerWaalsContact C-N 3.32Å; N432-N434 PolarHBondContact O-N 2.03Å; N434-G436 PolarHBondContact O-N 3.41Å; N434-C437 PolarHBondContact ND2-O 2.89Å; N434-C437 VanDerWaalsContact O-CB 3.28Å; N434-C437 WeakPolarHBondContact O-CB 3.07Å; N434-C437 PolarHBondContact O-N 3.5Å; N434-C437 PolarHBondContact O-SG 2.97Å; N434-H439 PolarHBondContact ND2-O 2.97Å; N434-C441 WeakPolarHBondContact O-CB 3.36Å; N434-C441 WeakPolarHBondContact OD1-CB 3.04Å; N434-C441 PolarHBondContact OD1-N 3.08Å
435A74.1Confident81.6Confident16 Ų1665.8 Ų65.813%0.13237%0.366CS..G310 helixtrans49.617.4-167.800000116E429 N432 N433 C437 C441 Y448E429-A435 HydrophobicContact CB-CB 3.7Å; E429-A435 WeakPolarHBondContact O-CA 2.99Å; E429-A435 PolarHBondContact O-N 2.71Å; N432-A435 PolarHBondContact O-N 3.32Å; N433-A435 PolarHBondContact O-N 3Å; N433-A435 VanDerWaalsContact O-N 3.11Å; A435-C437 VanDerWaalsContact C-N 3.32Å; A435-C441 WeakPolarHBondContact CB-SG 3.4Å; A435-Y448 HydrophobicContact CB-CD1 3.9Å; A435-Y448 HydrophobicContact CB-CD2 3.25Å; A435-Y448 HydrophobicContact CB-CE1 4.04Å; A435-Y448 HydrophobicContact CB-CE2 3.42Å; A435-Y448 VanDerWaalsContact CB-CE2 3.42Å; A435-Y448 HydrophobicContact CB-CG 3.5Å
436G80.8Confident81.3Confident41 Ų4161.7 Ų61.742%0.42335%0.352SS..G310 helixtrans80.15-171.500000115.1N433 N434N433-G436 PolarHBondContact O-N 3.32Å; N434-G436 PolarHBondContact O-N 3.41Å
437C84.8Confident81.2Confident9 Ų962.1 Ų62.16%0.06136%0.359CS..  trans-65.4134.4172.9-59.20000111.4N434 A435 H439 C441 C450N434-C437 PolarHBondContact ND2-O 2.89Å; N434-C437 VanDerWaalsContact O-CB 3.28Å; N434-C437 WeakPolarHBondContact O-CB 3.07Å; N434-C437 PolarHBondContact O-N 3.5Å; N434-C437 PolarHBondContact O-SG 2.97Å; A435-C437 VanDerWaalsContact C-N 3.32Å; C437-H439 VanDerWaalsContact C-N 3.33Å; C437-C441 HydrophobicContact CB-CB 4.12Å; C437-C450 WeakPolarHBondContact CA-SG 3.11Å; C437-C450 HydrophobicContact CB-CB 3.68Å; C437-C450 WeakPolarHBondContact CB-SG 3.32Å; C437-C450 WeakPolarHBondContact SG-CA 3.04Å; C437-C450 WeakPolarHBondContact SG-CB 3.14Å; C437-C450 CovalentContact SG-SG 2.03Å; C437-C450 PolarHBondContact SG-SG 2.8Å
438D83.8Confident81.4Confident88 Ų8862.5 Ų62.547%0.47136%0.356SS..SBendtrans-70.3-29.9176.6-179.740.3000112.5H463 C465D438-H463 WeakPolarHBondContact CB-O 2.85Å; D438-H463 PolarHBondContact N-O 2.96Å; D438-C465 WeakPolarHBondContact OD2-CB 3.44Å; D438-C465 PolarHBondContact OD2-N 3.14Å
439H87.2Confident81.5Confident35 Ų3564.4 Ų64.416%0.16236%0.359CS..SBendtrans-116.5-109.9176.6-79.7148.4000113.4N434 C437 I451 K453 C465N434-H439 PolarHBondContact ND2-O 2.97Å; C437-H439 VanDerWaalsContact C-N 3.33Å; H439-I451 VanDerWaalsContact CB-O 3.22Å; H439-I451 WeakPolarHBondContact CB-O 3.07Å; H439-K453 HydrophobicContact CB-CG 4.37Å; H439-K453 WeakPolarHBondContact CD2-CE 3Å; H439-K453 PolarHBondContact CD2-NZ 3.29Å; H439-K453 PolarHBondContact ND1-N 3.33Å; H439-K453 PolarHBondContact NE2-NZ 2.78Å; H439-C465 VanDerWaalsContact ND1-CB 3.25Å; H439-C465 WeakPolarHBondContact ND1-CB 3.35Å; H439-C465 PolarHBondContact ND1-SG 3.36Å
440H84.8Confident81.8Confident115 Ų11563.1 Ų63.153%0.53235%0.354SS..EExtended strand (participates in β ladder)trans-107.4110.3-170.1179.9-63.8000110.4I451H440-I451 HydrophobicContact CB-CB 4.28Å; H440-I451 PolarHBondContact N-O 3.23Å; H440-I451 WeakPolarHBondContact O-CB 3.2Å; H440-I451 PolarHBondContact O-N 3.49Å
441C88.5Confident81.6Confident9 Ų965 Ų656%0.06136%0.362CS..EExtended strand (participates in β ladder)trans-73.3140.8170.4-172.80000110.9C430 N434 A435 C437C430-C441 WeakPolarHBondContact CA-SG 3.01Å; C430-C441 HydrophobicContact CB-CB 3.61Å; C430-C441 WeakPolarHBondContact CB-SG 3.24Å; C430-C441 WeakPolarHBondContact SG-CB 3.02Å; C430-C441 CovalentContact SG-SG 2.03Å; C430-C441 PolarHBondContact SG-SG 2.97Å; N434-C441 WeakPolarHBondContact O-CB 3.36Å; N434-C441 WeakPolarHBondContact OD1-CB 3.04Å; N434-C441 PolarHBondContact OD1-N 3.08Å; A435-C441 WeakPolarHBondContact CB-SG 3.4Å; C437-C441 HydrophobicContact CB-CB 4.12Å
442S79.2Confident81.8Confident31 Ų3160.3 Ų60.322%0.21734%0.335CS..EExtended strand (participates in β ladder)trans-127.3119.4169.7-171.90000109.8C430 Y448 Y449C430-S442 PolarHBondContact SG-N 3.49Å; C430-S442 VanDerWaalsContact SG-N 3.39Å; S442-Y448 WeakPolarHBondContact O-CA 3.49Å; S442-Y449 PolarHBondContact N-O 3.18Å; S442-Y449 WeakPolarHBondContact O-CD1 3.39Å; S442-Y449 PolarHBondContact O-N 3.18Å
443N81Confident81.9Confident41 Ų4160.4 Ų60.422%0.21933%0.329CS..  trans-75.4148.8178.1-175.225.6000110.9D426 D428 C430D426-N443 PolarHBondContact OD2-ND2 2.94Å; D428-N443 WeakPolarHBondContact CA-ND2 3.4Å; D428-N443 WeakPolarHBondContact CB-ND2 3.41Å; D428-N443 PolarHBondContact OD2-ND2 3.36Å; C430-N443 PolarHBondContact SG-N 2.91Å
444Q78.7Confident81.8Confident91 Ų9158.9 Ų58.943%0.42534%0.335SS..  trans-143.1151.5167.9-41.9-173.8-66.500108.6G446 S447 Y449Q444-G446 PolarHBondContact O-N 3.33Å; Q444-S447 WeakPolarHBondContact CA-O 3.37Å; Q444-S447 VanDerWaalsContact CB-O 3.23Å; Q444-S447 WeakPolarHBondContact CB-O 3.39Å; Q444-S447 PolarHBondContact N-O 2.88Å; Q444-S447 VanDerWaalsContact N-O 3.07Å; Q444-S447 CarbonylContact O-C 3.08Å; Q444-S447 PolarHBondContact O-N 3.31Å; Q444-Y449 HydrophobicContact CG-CD1 3.83Å; Q444-Y449 HydrophobicContact CG-CE1 3.72Å
445P77.9Confident81.4Confident108 Ų10858.4 Ų58.470%0.70135%0.345SS*.THydrogen-bonded Turntrans-54.5103.9-177.1-29.237000114.1F415 D426F415-P445 HydrophobicContact CZ-CB 4.15Å; D426-P445 VanDerWaalsContact OD1-CA 3.31Å; D426-P445 WeakPolarHBondContact OD1-CA 2.97Å
446G74.9Confident81.8Confident19 Ų1963 Ų6320%0.19636%0.359CS..THydrogen-bonded Turntrans91.72.6-177.400000116.9D426 Q444D426-G446 PolarHBondContact OD1-N 2.02Å; Q444-G446 PolarHBondContact O-N 3.33Å
447S81.9Confident81.7Confident58 Ų5869.5 Ų69.541%0.40637%0.371SS..  trans-172134.9175.859.80000114.7Q444Q444-S447 WeakPolarHBondContact CA-O 3.37Å; Q444-S447 VanDerWaalsContact CB-O 3.23Å; Q444-S447 WeakPolarHBondContact CB-O 3.39Å; Q444-S447 PolarHBondContact N-O 2.88Å; Q444-S447 VanDerWaalsContact N-O 3.07Å; Q444-S447 CarbonylContact O-C 3.08Å; Q444-S447 PolarHBondContact O-N 3.31Å
448Y84.8Confident81.5Confident76 Ų7671.4 Ų71.430%0.29838%0.381SS..  trans-80.9164.1164.469.2-77.7000114.9E429 A435 S442 H463E429-Y448 HydrophobicContact CB-CD1 3.66Å; E429-Y448 HydrophobicContact CB-CE1 4.19Å; E429-Y448 HydrophobicContact CB-CG 4.16Å; E429-Y448 VanDerWaalsContact CD-CD1 3.45Å; E429-Y448 HydrophobicContact CG-CD1 3.84Å; E429-Y448 HydrophobicContact CG-CE1 4.24Å; E429-Y448 VanDerWaalsContact OE2-CD1 3.3Å; E429-Y448 WeakPolarHBondContact OE2-CD1 3.31Å; E429-Y448 PolarHBondContact OE2-N 3.06Å; A435-Y448 HydrophobicContact CB-CD1 3.9Å; A435-Y448 HydrophobicContact CB-CD2 3.25Å; A435-Y448 HydrophobicContact CB-CE1 4.04Å; A435-Y448 HydrophobicContact CB-CE2 3.42Å; A435-Y448 VanDerWaalsContact CB-CE2 3.42Å; A435-Y448 HydrophobicContact CB-CG 3.5Å; S442-Y448 WeakPolarHBondContact O-CA 3.49Å; Y448-H463 AromaticContact CE2-NE2 3.57Å; Y448-H463 AromaticContact CZ-NE2 3.76Å; Y448-H463 PolarHBondContact OH-NE2 3.16Å; Y448-H463 VanDerWaalsContact OH-NE2 3.09Å
449Y83.8Confident81.3Confident103 Ų10369.2 Ų69.240%0.40437%0.37SS..EExtended strand (participates in β ladder)trans-142.2150.1161.669-79.9000112.5S442 Q444 I451S442-Y449 PolarHBondContact N-O 3.18Å; S442-Y449 WeakPolarHBondContact O-CD1 3.39Å; S442-Y449 PolarHBondContact O-N 3.18Å; Q444-Y449 HydrophobicContact CG-CD1 3.83Å; Q444-Y449 HydrophobicContact CG-CE1 3.72Å; Y449-I451 HydrophobicContact CD2-CD1 4.37Å; Y449-I451 HydrophobicContact CD2-CG1 3.87Å; Y449-I451 HydrophobicContact CE2-CD1 3.6Å; Y449-I451 HydrophobicContact CE2-CG1 3.55Å
450C87.7Confident80.8Confident12 Ų1272.2 Ų72.28%0.08140%0.401CS..EExtended strand (participates in β ladder)trans-93.5139.4-178.8-55.60000112.5C437 L458 H462C437-C450 WeakPolarHBondContact CA-SG 3.11Å; C437-C450 HydrophobicContact CB-CB 3.68Å; C437-C450 WeakPolarHBondContact CB-SG 3.32Å; C437-C450 WeakPolarHBondContact SG-CA 3.04Å; C437-C450 WeakPolarHBondContact SG-CB 3.14Å; C437-C450 CovalentContact SG-SG 2.03Å; C437-C450 PolarHBondContact SG-SG 2.8Å; C450-L458 HydrophobicContact CB-CD1 3.89Å; C450-H462 WeakPolarHBondContact CB-O 3.43Å; C450-H462 PolarHBondContact SG-O 2.81Å
451I80.9Confident80.5Confident66 Ų6670.3 Ų70.334%0.33840%0.395SS..EExtended strand (participates in β ladder)trans-123.1123.8-179.4-50.1176.4000109.5H439 H440 Y449H439-I451 VanDerWaalsContact CB-O 3.22Å; H439-I451 WeakPolarHBondContact CB-O 3.07Å; H440-I451 HydrophobicContact CB-CB 4.28Å; H440-I451 PolarHBondContact N-O 3.23Å; H440-I451 WeakPolarHBondContact O-CB 3.2Å; H440-I451 PolarHBondContact O-N 3.49Å; Y449-I451 HydrophobicContact CD2-CD1 4.37Å; Y449-I451 HydrophobicContact CD2-CG1 3.87Å; Y449-I451 HydrophobicContact CE2-CD1 3.6Å; Y449-I451 HydrophobicContact CE2-CG1 3.55Å
452C85.4Confident79.8Confident27 Ų2776 Ų7618%0.18242%0.421CS..PPolyproline II helixtrans-80.9146.8175-62.30000112.5Y456 R457 L458 C465C452-Y456 WeakPolarHBondContact CB-O 3.44Å; C452-R457 VanDerWaalsContact SG-C 3.59Å; C452-L458 WeakPolarHBondContact SG-CA 3.2Å; C452-L458 VanDerWaalsContact SG-CD1 3.58Å; C452-L458 PolarHBondContact SG-N 2.99Å; C452-C465 WeakPolarHBondContact CA-SG 3.32Å; C452-C465 HydrophobicContact CB-CB 3.87Å; C452-C465 WeakPolarHBondContact CB-SG 3.23Å; C452-C465 VanDerWaalsContact SG-CA 3.59Å; C452-C465 WeakPolarHBondContact SG-CB 3.46Å; C452-C465 CovalentContact SG-SG 2.04Å; C452-C465 PolarHBondContact SG-SG 2.86Å
453K78.3Confident79.9Confident128 Ų12877.1 Ų77.156%0.55742%0.422SS*.PPolyproline II helixtrans-65.8153.1170.3-63.3173.5-167.5149.50110.2H439 G455 Y456H439-K453 HydrophobicContact CB-CG 4.37Å; H439-K453 WeakPolarHBondContact CD2-CE 3Å; H439-K453 PolarHBondContact CD2-NZ 3.29Å; H439-K453 PolarHBondContact ND1-N 3.33Å; H439-K453 PolarHBondContact NE2-NZ 2.78Å; K453-G455 PolarHBondContact O-N 2.9Å; K453-Y456 WeakPolarHBondContact O-CB 3.49Å; K453-Y456 PolarHBondContact O-N 3.34Å; K453-Y456 VanDerWaalsContact O-N 3.07Å
454A77.6Confident80Confident104 Ų10478.4 Ų78.486%0.8643%0.431SS*.THydrogen-bonded Turntrans-54.5136.3-179.700000112
455G72.2Confident80.2Confident50 Ų5074.5 Ų74.552%0.51541%0.414SS..THydrogen-bonded Turntrans91.8-4.4-171.400000114.8K453 V468K453-G455 PolarHBondContact O-N 2.9Å; G455-V468 PolarHBondContact O-N 3.3Å
456Y83.6Confident80.1Confident112 Ų11275.7 Ų75.744%0.43941%0.411SS..EExtended strand (participates in β ladder)trans-121.9145.7179.4-63.3-108.2000111.8C452 K453 C465 E466 A467C452-Y456 WeakPolarHBondContact CB-O 3.44Å; K453-Y456 WeakPolarHBondContact O-CB 3.49Å; K453-Y456 PolarHBondContact O-N 3.34Å; K453-Y456 VanDerWaalsContact O-N 3.07Å; Y456-C465 HydrophobicContact CD1-CB 4.41Å; Y456-C465 WeakPolarHBondContact CD1-O 2.97Å; Y456-E466 CarbonylContact C-O 3.25Å; Y456-E466 WeakPolarHBondContact CA-O 3.39Å; Y456-A467 HydrophobicContact CD1-CB 3.95Å; Y456-A467 HydrophobicContact CE1-CB 3.65Å
457R78.9Confident79.8Confident178 Ų17876.3 Ų76.367%0.67241%0.414SS*.EExtended strand (participates in β ladder)trans-107.3137.7175.8165.9173177146.33.2110.2C452 C465 E466 V468C452-R457 VanDerWaalsContact SG-C 3.59Å; R457-C465 CarbonylContact O-C 3.52Å; R457-C465 WeakPolarHBondContact O-CA 3.13Å; R457-E466 PolarHBondContact N-O 3.41Å; R457-E466 PolarHBondContact O-N 2.78Å; R457-V468 HydrophobicContact CB-CG2 3.61Å
458L79.6Confident79Confident49 Ų4977.9 Ų77.926%0.25742%0.42SS..EExtended strand (participates in β ladder)trans-70.5130.3170.5-162.473.4000109.9C450 C452 H462 T464C450-L458 HydrophobicContact CB-CD1 3.89Å; C452-L458 WeakPolarHBondContact SG-CA 3.2Å; C452-L458 VanDerWaalsContact SG-CD1 3.58Å; C452-L458 PolarHBondContact SG-N 2.99Å; L458-H462 HydrophobicContact CD2-CB 4.32Å; L458-T464 WeakPolarHBondContact CA-O 2.92Å
459T80.2Confident77.6Confident42 Ų4284 Ų8426%0.25844%0.444SS..  trans-80.5173.6179.543.80000112.5D461 H462 T464 E466T459-D461 WeakPolarHBondContact CB-OD1 3.02Å; T459-D461 PolarHBondContact O-N 2.87Å; T459-D461 VanDerWaalsContact O-N 3.17Å; T459-D461 PolarHBondContact OG1-OD1 3.32Å; T459-H462 PolarHBondContact O-N 3.21Å; T459-T464 PolarHBondContact N-O 2.65Å; T459-T464 WeakPolarHBondContact OG1-CB 3.23Å; T459-T464 PolarHBondContact OG1-O 3.31Å; T459-E466 HydrophobicContact CG2-CB 4.06Å
460A77.8Confident75.2Confident98 Ų9885.2 Ų85.281%0.8147%0.465SS*.THydrogen-bonded Turntrans-66.7-15.3-173.800000114.3H462A460-H462 PolarHBondContact O-N 3.37Å; A460-H462 PolarHBondContact O-ND1 3.28Å
461D77.5Confident72.6Confident75 Ų7591.6 Ų91.640%0.40150%0.499SS..THydrogen-bonded Turntrans-69.2-14.3169.368.1-21.1000113.3T459 H463 T464T459-D461 WeakPolarHBondContact CB-OD1 3.02Å; T459-D461 PolarHBondContact O-N 2.87Å; T459-D461 VanDerWaalsContact O-N 3.17Å; T459-D461 PolarHBondContact OG1-OD1 3.32Å; D461-H463 PolarHBondContact O-N 2.88Å; D461-H463 PolarHBondContact O-ND1 3.33Å; D461-H463 PolarHBondContact OD1-N 3.38Å; D461-H463 VanDerWaalsContact OD1-N 3.1Å; D461-T464 PolarHBondContact OD1-N 2.71Å; D461-T464 VanDerWaalsContact OD2-CB 3.28Å; D461-T464 WeakPolarHBondContact OD2-CB 3.38Å; D461-T464 PolarHBondContact OD2-N 3.01Å; D461-T464 PolarHBondContact OD2-OG1 3.21Å
462H74.1Confident70.1Confident129 Ų12993.1 Ų93.160%0.59752%0.515SS*.SBendtrans63.716.7-172.8-60.464.4000115.1C450 L458 T459 A460C450-H462 WeakPolarHBondContact CB-O 3.43Å; C450-H462 PolarHBondContact SG-O 2.81Å; L458-H462 HydrophobicContact CD2-CB 4.32Å; T459-H462 PolarHBondContact O-N 3.21Å; A460-H462 PolarHBondContact O-N 3.37Å; A460-H462 PolarHBondContact O-ND1 3.28Å
463H80.3Confident67.4Low53 Ų5398.6 Ų98.625%0.24554%0.542CS..SBendtrans-127.5-43.2-176-67.879.5000114.1D438 Y448 D461D438-H463 WeakPolarHBondContact CB-O 2.85Å; D438-H463 PolarHBondContact N-O 2.96Å; Y448-H463 AromaticContact CE2-NE2 3.57Å; Y448-H463 AromaticContact CZ-NE2 3.76Å; Y448-H463 PolarHBondContact OH-NE2 3.16Å; Y448-H463 VanDerWaalsContact OH-NE2 3.09Å; D461-H463 PolarHBondContact O-N 2.88Å; D461-H463 PolarHBondContact O-ND1 3.33Å; D461-H463 PolarHBondContact OD1-N 3.38Å; D461-H463 VanDerWaalsContact OD1-N 3.1Å
464T83.2Confident65.3Low68 Ų6899.8 Ų99.842%0.41755%0.554SS.*  trans-88.9150-174.1-47.70000112.1L458 T459 D461L458-T464 WeakPolarHBondContact CA-O 2.92Å; T459-T464 PolarHBondContact N-O 2.65Å; T459-T464 WeakPolarHBondContact OG1-CB 3.23Å; T459-T464 PolarHBondContact OG1-O 3.31Å; D461-T464 PolarHBondContact OD1-N 2.71Å; D461-T464 VanDerWaalsContact OD2-CB 3.28Å; D461-T464 WeakPolarHBondContact OD2-CB 3.38Å; D461-T464 PolarHBondContact OD2-N 3.01Å; D461-T464 PolarHBondContact OD2-OG1 3.21Å
465C84.4Confident62.9Low10 Ų10104.8 Ų104.87%0.06856%0.556CS.*EExtended strand (participates in β ladder)trans-119.4111.2-177-68.90000112.7D438 H439 C452 Y456 R457D438-C465 WeakPolarHBondContact OD2-CB 3.44Å; D438-C465 PolarHBondContact OD2-N 3.14Å; H439-C465 VanDerWaalsContact ND1-CB 3.25Å; H439-C465 WeakPolarHBondContact ND1-CB 3.35Å; H439-C465 PolarHBondContact ND1-SG 3.36Å; C452-C465 WeakPolarHBondContact CA-SG 3.32Å; C452-C465 HydrophobicContact CB-CB 3.87Å; C452-C465 WeakPolarHBondContact CB-SG 3.23Å; C452-C465 VanDerWaalsContact SG-CA 3.59Å; C452-C465 WeakPolarHBondContact SG-CB 3.46Å; C452-C465 CovalentContact SG-SG 2.04Å; C452-C465 PolarHBondContact SG-SG 2.86Å; Y456-C465 HydrophobicContact CD1-CB 4.41Å; Y456-C465 WeakPolarHBondContact CD1-O 2.97Å; R457-C465 CarbonylContact O-C 3.52Å; R457-C465 WeakPolarHBondContact O-CA 3.13Å
466E75.5Confident60.8Low133 Ų133106 Ų10662%0.62157%0.57SS**EExtended strand (participates in β ladder)trans-93.8137.8179.9-175172.4-146.700112.2Y456 R457 T459 V468Y456-E466 CarbonylContact C-O 3.25Å; Y456-E466 WeakPolarHBondContact CA-O 3.39Å; R457-E466 PolarHBondContact N-O 3.41Å; R457-E466 PolarHBondContact O-N 2.78Å; T459-E466 HydrophobicContact CG2-CB 4.06Å; E466-V468 PolarHBondContact O-N 2.73Å
467A69Low57.9Low32 Ų32107.8 Ų107.826%0.26459%0.586SS.*EExtended strand (participates in β ladder)trans-72.9121.7-179.500000111.8Y456 Y469Y456-A467 HydrophobicContact CD1-CB 3.95Å; Y456-A467 HydrophobicContact CE1-CB 3.65Å; A467-Y469 HydrophobicContact CB-CE2 4.26Å; A467-Y469 PolarHBondContact O-N 2.95Å
468V63.9Low55.3Low90 Ų90104 Ų10455%0.54559%0.588SS.*  trans-91.898.7178.3-175.30000109.2G455 R457 E466G455-V468 PolarHBondContact O-N 3.3Å; R457-V468 HydrophobicContact CB-CG2 3.61Å; E466-V468 PolarHBondContact O-N 2.73Å
469Y55.3Low52.9Low204 Ų204107 Ų10780%0.861%0.612SS**PPolyproline II helixtrans-66.6125.8176.8-67.3-83000110.8A467 D471A467-Y469 HydrophobicContact CB-CE2 4.26Å; A467-Y469 PolarHBondContact O-N 2.95Å; Y469-D471 PolarHBondContact O-N 3.29Å
470P34.9Very low50.3Low129 Ų129114 Ų11484%0.83864%0.639SS**PPolyproline II helixtrans-81.2116.4-178.731-32.8000111
471D33.1Very low47.7Very low147 Ų147116.6 Ų116.679%0.78664%0.639SS**PPolyproline II helixtrans-97.4157.8160.3-157.7-6.8000110.3Y469Y469-D471 PolarHBondContact O-N 3.29Å
472S27.8Very low45.3Very low97 Ų97116 Ų11668%0.67864%0.641SS**  trans-42.4138.4172-34.60000111.3
473D29.1Very low42.9Very low142 Ų142119.7 Ų119.776%0.75965%0.651SS**  -172.9-16850.9-148.1-37.4000111.5
474L33.2Very low40.4Very low153 Ų153125 Ų12580%0.80168%0.676SS**  trans71.381.6159.9-67.5165.7000119.8
475K26.5Very low37.7Very low209 Ų209130.2 Ų130.291%0.90970%0.699SS**  trans-21.8134.5146.2-55.2150.6-175.8166.40115.3
476G28.4Very low35Very low77 Ų77134.4 Ų134.479%0.79473%0.729SS**  trans-151-11.1-174.900000123
477N24.5Very low32.8Very low148 Ų148136.2 Ų136.279%0.79174%0.742SS**  trans56.5106.7165.7-168.537.5000122
478S24.2Very low31Very low100 Ų100139.6 Ų139.670%0.69976%0.761SS**  trans77.2154.1142-71.70000124.1
479S28Very low29.1Very low110 Ų110141.3 Ų141.377%0.76977%0.771SS**  trans66.4102.1167.8-640000116.9
480K24.9Very low27.8Very low191 Ų191138.1 Ų138.183%0.8377%0.768SS**  65.3112.987.7-80-170.1172.9-177.60112.6
481N25Very low27.3Very low151 Ų151137.8 Ų137.881%0.80776%0.759SS**  60.9133.990.2-96.640000112.8
482S27.3Very low27Very low62 Ų62135.8 Ų135.843%0.43475%0.753SS.*  cis177.1169.3-1.640.20000106.8
483Y23.3Very low26.8Very low208 Ų208137.6 Ų137.682%0.81675%0.75SS**  trans57.9163177.359.3-95.9000113.8
484E26.6Very low26.5Very low165 Ų165139 Ų13977%0.77175%0.747SS**  cis-142.3143.57.1-146.1158.1-176.100109.2
485I26.5Very low26Very low176 Ų176138.9 Ų138.990%0.90374%0.741SS**  trans-86.1119.6-177.9-63.8175000109.7
486S28.2Very low26.2Very low98 Ų98137.6 Ų137.669%0.68574%0.744SS**  trans-120.5133.3173.4-66.80000110.8
487L28.7Very low26Very low171 Ų171142 Ų14290%0.89574%0.743SS**  177156.7126.7-91.5170.8000110
488P31.5Very low26.2Very low103 Ų103143.2 Ų143.267%0.66975%0.749SS**  trans-114.4173.8-164.642.6-35000115.7
489V24.6Very low26.4Very low126 Ų126143.4 Ų143.476%0.76475%0.748SS**  trans4.4123.2138.9-172.10000114.5
490N26.8Very low26.3Very low137 Ų137146.5 Ų146.573%0.73375%0.75SS**  -172.9172.478.2-153.75.4000114.7
491N26Very low26.4Very low122 Ų122145.4 Ų145.465%0.65275%0.753SS**  trans69112.6158.4-94.229.8000121.1
492T25.6Very low26.5Very low106 Ų106143.4 Ų143.465%0.6576%0.758SS**  31.7147.8116.4620000121
493E23.9Very low26.5Very low134 Ų134145.3 Ų145.363%0.62678%0.778SS**  cis178.5169.3-14.6-160.5173.2168.400106.1
494Y23.1Very low26.7Very low173 Ų173140.2 Ų140.268%0.67878%0.778SS**  trans76.3130.9164.4-66.4-66.9000123.4
495H23Very low26.5Very low150 Ų150141.6 Ų141.669%0.69479%0.787SS**  trans56.697.1144.6-68.1-60.3000121.8
496L30.8Very low26.7Very low182 Ų182141.7 Ų141.795%0.95378%0.783SS**  trans-130.3117.4134-87.4169.3000108.9
497E23.6Very low26.7Very low168 Ų168141.8 Ų141.879%0.78578%0.782SS**  trans-90.9143.4170.1-66.7-168.6134.600110.6
498L28.4Very low26.4Very low174 Ų174144.1 Ų144.191%0.91178%0.78SS**  trans-141.4107.5167.7-105.7170.4000110.1
499P28.1Very low26.2Very low104 Ų104144.9 Ų144.968%0.67579%0.788SS**  trans-88148.8-177.933.4-34.2000113.3
500Q27Very low26.5Very low176 Ų176143.2 Ų143.282%0.82278%0.78SS**  trans46.593.5146.8-60.1177.80.100118.2
501N26.5Very low26.7Very low167 Ų167148 Ų14889%0.89379%0.789SS**  173.199116.8-88.6-35.9000113.2
502A26.4Very low26.7Very low110 Ų110154 Ų15491%0.90980%0.802SS**  trans-170.3108.1151.200000110.3
503A27.2Very low26.8Very low102 Ų102152 Ų15284%0.84380%0.804SS**  trans-131.6152.7167.600000109.6
504A28Very low27.1Very low100 Ų100153.2 Ų153.283%0.82682%0.82SS**  trans68.695178.500000117.5
505M23.6Very low27.5Very low195 Ų195148.3 Ų148.396%0.96182%0.821SS**  trans-118.8123.3134.4-76.3-176.765.900107.7
506H30.9Very low27.9Very low178 Ų178149.5 Ų149.582%0.82483%0.827SS**  trans-136.9132175.5-153.4-63.8000109.5
507P26.2Very low28Very low100 Ų100149.9 Ų149.965%0.64982%0.821SS**  trans-87154.6-173.2-8.827.7000114.5
508Y22.8Very low28.9Very low220 Ų220149 Ų14986%0.86382%0.817SS**  trans34.1114.7153.8-67.3-82.8000121.3
509S28.3Very low30Very low119 Ų119147.4 Ų147.483%0.83281%0.809SS**  -155.9139.797.4-165.90000111
510P29.6Very low31.6Very low91 Ų91144.2 Ų144.259%0.59179%0.789SS**  trans-102.2132.9-168.936.2-31.5000114.8
511Y31Very low33.4Very low237 Ų237140.7 Ų140.793%0.92978%0.781SS**  -142.8148129.3-115-81.9000109.8
512R27Very low34.8Very low247 Ų247141.5 Ų141.593%0.93278%0.782SS**  trans-128123.9-164.5177.5-168-172.4-169.55.3110.1
513G28.3Very low36.7Very low66 Ų66137.1 Ų137.168%0.6875%0.747SS**  trans149.9122.4158.300000116.7
514V29.6Very low39.3Very low159 Ų159137.2 Ų137.296%0.96473%0.726SS**  trans60.9131138.6-168.10000118.8
515G31.3Very low41.6Very low69 Ų69132.7 Ų132.771%0.71169%0.688SS**  trans122.4127.216400000112.2K517G515-K517 PolarHBondContact O-N 2.06Å
516H32.3Very low43.7Very low176 Ų176124.8 Ų124.882%0.81566%0.656SS**  trans-53.8126.9173.9-95.2-126.4000111E518H516-E518 HydrophobicContact CB-CG 4.25Å; H516-E518 PolarHBondContact O-N 2.99Å; H516-E518 VanDerWaalsContact O-N 3.13Å
517K33Very low45.4Very low189 Ų189124.8 Ų124.882%0.82266%0.661SS**  trans-82.672.1157.7-165.9-171.1-179.8-166.60108.4G515G515-K517 PolarHBondContact O-N 2.06Å
518E42.2Very low47.6Very low151 Ų151128.1 Ų128.171%0.70667%0.668SS**PPolyproline II helixtrans-59.8133.8156.7-75.6176.8175.700107.5H516 C520H516-E518 HydrophobicContact CB-CG 4.25Å; H516-E518 PolarHBondContact O-N 2.99Å; H516-E518 VanDerWaalsContact O-N 3.13Å; E518-C520 PolarHBondContact O-N 2.04Å
519D51.4Low50Low139 Ų139119.2 Ų119.274%0.74364%0.637SS**PPolyproline II helixtrans-64.8130.4178.7-108.6-29.7000109P521D519-P521 WeakPolarHBondContact O-CD 3.48Å; D519-P521 VanDerWaalsContact O-N 3.14Å
520C60.6Low52.3Low38 Ų38117.9 Ų117.926%0.25762%0.618SS.*PPolyproline II helixtrans-59120.8171.6-59.10000107.9E518 R524 C529E518-C520 PolarHBondContact O-N 2.04Å; C520-R524 HydrophobicContact CB-CB 4.14Å; C520-R524 WeakPolarHBondContact CB-O 3.22Å; C520-C529 WeakPolarHBondContact CA-SG 3.27Å; C520-C529 HydrophobicContact CB-CB 3.82Å; C520-C529 WeakPolarHBondContact CB-SG 3.32Å; C520-C529 WeakPolarHBondContact SG-CB 3.12Å; C520-C529 CovalentContact SG-SG 2.04Å; C520-C529 PolarHBondContact SG-SG 3.08Å
521P64.5Low54.5Low101 Ų101114.7 Ų114.766%0.65660%0.596SS**PPolyproline II helixtrans-58.6144.2179.622.6-32.6000110.2D519 G523 R524D519-P521 WeakPolarHBondContact O-CD 3.48Å; D519-P521 VanDerWaalsContact O-N 3.14Å; P521-G523 PolarHBondContact O-N 3.26Å; P521-R524 PolarHBondContact O-N 2.72Å
522M56.6Low56.8Low185 Ų185105.8 Ų105.891%0.91156%0.563SS**THydrogen-bonded Turntrans-44.5118.2-163.6-69.7-168.2-6200113.3
523G66.5Low59.3Low17 Ų1795.9 Ų95.918%0.17553%0.531CS..THydrogen-bonded Turntrans118.7-6.1177.600000115.3P521 E532 C533P521-G523 PolarHBondContact O-N 3.26Å; G523-E532 WeakPolarHBondContact O-CA 3.35Å; G523-C533 PolarHBondContact O-N 2.99Å
524R81.1Confident61.8Low104 Ų104100.1 Ų100.139%0.39253%0.531SS..EExtended strand (participates in β ladder)trans-120.5149.6-177.5-80.2175.7165.4-115.22.4114.7C520 P521 C529 N531 E532C520-R524 HydrophobicContact CB-CB 4.14Å; C520-R524 WeakPolarHBondContact CB-O 3.22Å; P521-R524 PolarHBondContact O-N 2.72Å; R524-C529 HydrophobicContact CB-CB 4.27Å; R524-C529 PolarHBondContact NH1-O 3.39Å; R524-N531 CarbonylContact C-O 3.58Å; R524-N531 WeakPolarHBondContact CA-O 3.34Å; R524-E532 HydrophobicContact CG-CG 3.64Å; R524-E532 IonicContact CZ-OE1 3.32Å; R524-E532 IonicContact NE-OE1 3.08Å; R524-E532 PolarHBondContact NE-OE1 2.77Å; R524-E532 IonicContact NH2-OE1 3.77Å; R524-E532 PolarHBondContact NH2-OE1 3.31Å
525F78Confident64.4Low6 Ų695.6 Ų95.63%0.02650%0.499CS..EExtended strand (participates in β ladder)trans-156.4179.9-17959.6-90.8000113C529 Q530 N531 Q546 T547 C549 I559F525-C529 CarbonylContact O-C 3.59Å; F525-C529 WeakPolarHBondContact O-CA 3.35Å; F525-Q530 PolarHBondContact O-N 3Å; F525-N531 HydrophobicContact CD2-CB 3.8Å; F525-N531 HydrophobicContact CE1-CB 4.42Å; F525-N531 HydrophobicContact CE2-CB 3.55Å; F525-N531 HydrophobicContact CG-CB 4.34Å; F525-N531 HydrophobicContact CZ-CB 3.87Å; F525-N531 PolarHBondContact N-O 2.04Å; F525-N531 WeakPolarHBondContact O-CB 3.35Å; F525-N531 PolarHBondContact O-N 2.84Å; F525-Q546 WeakPolarHBondContact CD1-O 3.17Å; F525-T547 VanDerWaalsContact CB-C 3.46Å; F525-T547 WeakPolarHBondContact CB-O 3.14Å; F525-C549 VanDerWaalsContact CZ-SG 3.54Å; F525-I559 HydrophobicContact CE2-CG2 4.31Å
526G65.7Low66.9Low28 Ų2893.3 Ų93.329%0.28947%0.472SS..SBendtrans96.5166.8-171.200000112.3Q528 C529G526-Q528 PolarHBondContact O-N 3Å; G526-C529 PolarHBondContact O-N 2.76Å; G526-C529 VanDerWaalsContact O-N 3.08Å
527L67Low69.3Low178 Ų17888.8 Ų88.893%0.93245%0.453SS*.THydrogen-bonded Turntrans-58.5-15.5-174.7-81.5166000115
528Q72.3Confident71.4Confident170 Ų17083.3 Ų83.379%0.79443%0.433SS*.THydrogen-bonded Turntrans-135.228.1176.3-64.7-176.5-35.100111.8G526 Q530G526-Q528 PolarHBondContact O-N 3Å; Q528-Q530 PolarHBondContact O-N 2.04Å
529C74.7Confident73Confident33 Ų3378.9 Ų78.922%0.22343%0.428CS..SBendtrans51.328-175.2-53.20000113.9C520 R524 F525 G526C520-C529 WeakPolarHBondContact CA-SG 3.27Å; C520-C529 HydrophobicContact CB-CB 3.82Å; C520-C529 WeakPolarHBondContact CB-SG 3.32Å; C520-C529 WeakPolarHBondContact SG-CB 3.12Å; C520-C529 CovalentContact SG-SG 2.04Å; C520-C529 PolarHBondContact SG-SG 3.08Å; R524-C529 HydrophobicContact CB-CB 4.27Å; R524-C529 PolarHBondContact NH1-O 3.39Å; F525-C529 CarbonylContact O-C 3.59Å; F525-C529 WeakPolarHBondContact O-CA 3.35Å; G526-C529 PolarHBondContact O-N 2.76Å; G526-C529 VanDerWaalsContact O-N 3.08Å
530Q75.6Confident74.4Confident91 Ų9172.8 Ų72.843%0.42540%0.398SS..  trans-82.5-18.1-17076.1-83.830.400113.7F525 Q528F525-Q530 PolarHBondContact O-N 3Å; Q528-Q530 PolarHBondContact O-N 2.04Å
531N75Confident75.3Confident24 Ų2479.2 Ų79.213%0.12842%0.417CS..EExtended strand (participates in β ladder)trans-99.8139.9178.8-65.5-46.3000111.2R524 F525 H535 I559R524-N531 CarbonylContact C-O 3.58Å; R524-N531 WeakPolarHBondContact CA-O 3.34Å; F525-N531 HydrophobicContact CD2-CB 3.8Å; F525-N531 HydrophobicContact CE1-CB 4.42Å; F525-N531 HydrophobicContact CE2-CB 3.55Å; F525-N531 HydrophobicContact CG-CB 4.34Å; F525-N531 HydrophobicContact CZ-CB 3.87Å; F525-N531 PolarHBondContact N-O 2.04Å; F525-N531 WeakPolarHBondContact O-CB 3.35Å; F525-N531 PolarHBondContact O-N 2.84Å; N531-H535 WeakPolarHBondContact CA-ND1 3.36Å; N531-H535 HydrophobicContact CB-CB 4.45Å; N531-H535 PolarHBondContact OD1-ND1 3.37Å; N531-I559 HydrophobicContact CB-CG2 4.36Å
532E79.3Confident76.2Confident50 Ų5076.1 Ų76.123%0.23440%0.397CS..EExtended strand (participates in β ladder)trans-106.3162.4169.2-71.9173.1-158.200109.7G523 R524 K534 H535G523-E532 WeakPolarHBondContact O-CA 3.35Å; R524-E532 HydrophobicContact CG-CG 3.64Å; R524-E532 IonicContact CZ-OE1 3.32Å; R524-E532 IonicContact NE-OE1 3.08Å; R524-E532 PolarHBondContact NE-OE1 2.77Å; R524-E532 IonicContact NH2-OE1 3.77Å; R524-E532 PolarHBondContact NH2-OE1 3.31Å; E532-K534 HydrophobicContact CB-CD 4.37Å; E532-K534 HydrophobicContact CB-CG 4.19Å; E532-K534 PolarHBondContact O-N 2.69Å; E532-K534 IonicContact OE1-NZ 3.03Å; E532-K534 WeakPolarHBondContact OE2-CD 3.02Å; E532-K534 WeakPolarHBondContact OE2-CE 3.39Å; E532-K534 IonicContact OE2-NZ 3.12Å; E532-K534 PolarHBondContact OE2-NZ 2.72Å; E532-H535 PolarHBondContact N-ND1 2.89Å; E532-H535 WeakPolarHBondContact O-CB 3.13Å; E532-H535 PolarHBondContact O-N 3.04Å
533C80Confident77.1Confident39 Ų3968.9 Ų68.926%0.26436%0.362SS..G310 helixtrans-52.5-22175.8-76.60000114.8G523 H535 C542G523-C533 PolarHBondContact O-N 2.99Å; C533-H535 VanDerWaalsContact C-N 3.28Å; C533-H535 PolarHBondContact O-N 3.16Å; C533-C542 WeakPolarHBondContact CA-SG 3.26Å; C533-C542 HydrophobicContact CB-CB 3.43Å; C533-C542 VanDerWaalsContact CB-CB 3.43Å; C533-C542 WeakPolarHBondContact CB-SG 3.15Å; C533-C542 WeakPolarHBondContact SG-CB 3.03Å; C533-C542 CovalentContact SG-SG 2.04Å; C533-C542 PolarHBondContact SG-SG 3.07Å
534K80.8Confident77.4Confident155 Ų15580.3 Ų80.367%0.67440%0.4SS*.G310 helixtrans-75.8-7.6175.381.6-159.9-176.4-160.70114.4E532E532-K534 HydrophobicContact CB-CD 4.37Å; E532-K534 HydrophobicContact CB-CG 4.19Å; E532-K534 PolarHBondContact O-N 2.69Å; E532-K534 IonicContact OE1-NZ 3.03Å; E532-K534 WeakPolarHBondContact OE2-CD 3.02Å; E532-K534 WeakPolarHBondContact OE2-CE 3.39Å; E532-K534 IonicContact OE2-NZ 3.12Å; E532-K534 PolarHBondContact OE2-NZ 2.72Å
535H84.9Confident76.9Confident65 Ų6583.8 Ų83.830%0.30142%0.418SS..G310 helixtrans-93.1-1.2-178.2-62.4-179.8000113.8N531 E532 C533 L537N531-H535 WeakPolarHBondContact CA-ND1 3.36Å; N531-H535 HydrophobicContact CB-CB 4.45Å; N531-H535 PolarHBondContact OD1-ND1 3.37Å; E532-H535 PolarHBondContact N-ND1 2.89Å; E532-H535 WeakPolarHBondContact O-CB 3.13Å; E532-H535 PolarHBondContact O-N 3.04Å; C533-H535 VanDerWaalsContact C-N 3.28Å; C533-H535 PolarHBondContact O-N 3.16Å; H535-L537 PolarHBondContact O-N 3.22Å
536C84Confident76.5Confident21 Ų2187.4 Ų87.414%0.14244%0.435CS..  trans-68.1112.5176.4-59.40000110.7G540 C549C536-G540 WeakPolarHBondContact CB-O 3.29Å; C536-C549 WeakPolarHBondContact CA-SG 3.42Å; C536-C549 HydrophobicContact CB-CB 3.82Å; C536-C549 WeakPolarHBondContact CB-SG 3.45Å; C536-C549 WeakPolarHBondContact SG-CB 3.22Å; C536-C549 CovalentContact SG-SG 2.04Å; C536-C549 PolarHBondContact SG-SG 3.14Å
537L82.2Confident76.8Confident81 Ų8190.6 Ų90.642%0.42445%0.449SS..  trans-86.9174.2-178.2-59.7178.7000111.8H535 G539 G540 I559 C560H535-L537 PolarHBondContact O-N 3.22Å; L537-G539 PolarHBondContact O-N 2.91Å; L537-G540 PolarHBondContact O-N 2.67Å; L537-I559 WeakPolarHBondContact CB-O 3.44Å; L537-I559 HydrophobicContact CD1-CD1 4.07Å; L537-I559 PolarHBondContact N-O 3.41Å; L537-C560 WeakPolarHBondContact O-CB 3.3Å
538N77.6Confident77.3Confident73 Ų7382.7 Ų82.739%0.3941%0.411SS..THydrogen-bonded Turntrans52.727.4172.6-62-40.8000115.4W555 C560N538-W555 HydrophobicContact CB-CD2 3.87Å; N538-W555 HydrophobicContact CB-CE3 4.36Å; N538-W555 HydrophobicContact CB-CG 4.05Å; N538-W555 HydrophobicContact CB-CZ2 4.43Å; N538-W555 VanDerWaalsContact ND2-CZ3 3.25Å; N538-W555 WeakPolarHBondContact ND2-CZ3 3.43Å; N538-C560 PolarHBondContact ND2-O 2.85Å
539G74.6Confident77.9Confident59 Ų5975.7 Ų75.761%0.60838%0.38SS*.THydrogen-bonded Turntrans77.316.4-179.400000114.7L537L537-G539 PolarHBondContact O-N 2.91Å
540G80.3Confident78.2Confident11 Ų1179.7 Ų79.711%0.11340%0.396CS..PPolyproline II helixtrans-64.9141.3168.600000111.6C536 L537 E550C536-G540 WeakPolarHBondContact CB-O 3.29Å; L537-G540 PolarHBondContact O-N 2.67Å; G540-E550 CarbonylContact C-O 3.54Å; G540-E550 WeakPolarHBondContact CA-O 3Å
541R80.9Confident78.8Confident172 Ų17276.1 Ų76.165%0.64938%0.381SS*.EExtended strand (participates in β ladder)trans-97.7148.6176.2-67-170.6-174.1-102.117.9110.3C549 E550R541-C549 CarbonylContact O-C 3.59Å; R541-C549 WeakPolarHBondContact O-CA 3.03Å; R541-E550 PolarHBondContact N-O 3.07Å; R541-E550 VanDerWaalsContact N-O 3.09Å; R541-E550 PolarHBondContact O-N 2.92Å
542C82.9Confident79.2Confident37 Ų3783.5 Ų83.525%0.2541%0.407CS..EExtended strand (participates in β ladder)trans-69.3134.1169.6-153.80000109.7C533C533-C542 WeakPolarHBondContact CA-SG 3.26Å; C533-C542 HydrophobicContact CB-CB 3.43Å; C533-C542 VanDerWaalsContact CB-CB 3.43Å; C533-C542 WeakPolarHBondContact CB-SG 3.15Å; C533-C542 WeakPolarHBondContact SG-CB 3.03Å; C533-C542 CovalentContact SG-SG 2.04Å; C533-C542 PolarHBondContact SG-SG 3.07Å
543N74.6Confident79.5Confident33 Ų3382.3 Ų82.318%0.17641%0.406CS..PPolyproline II helixtrans-67.5161.6-175.779.130.7000112.3K545 Q546 T547 G548 E550N543-K545 PolarHBondContact O-N 3.41Å; N543-K545 WeakPolarHBondContact OD1-CA 3.45Å; N543-K545 PolarHBondContact OD1-N 3.48Å; N543-Q546 PolarHBondContact O-N 3.37Å; N543-Q546 PolarHBondContact OD1-N 2.74Å; N543-T547 PolarHBondContact ND2-OG1 3.05Å; N543-T547 PolarHBondContact OD1-N 3.09Å; N543-T547 PolarHBondContact OD1-OG1 2.82Å; N543-G548 WeakPolarHBondContact CB-O 3.31Å; N543-G548 PolarHBondContact N-O 2.63Å; N543-G548 PolarHBondContact ND2-N 2.78Å; N543-G548 PolarHBondContact ND2-O 2.85Å; N543-E550 VanDerWaalsContact CA-OE1 3.28Å; N543-E550 WeakPolarHBondContact CA-OE1 3.44Å; N543-E550 HydrophobicContact CB-CG 3.93Å; N543-E550 WeakPolarHBondContact CB-OE1 3.49Å
544R73.5Confident79.7Confident256 Ų25680.7 Ų80.797%0.96640%0.396SS*.THydrogen-bonded Turntrans-61.2-11.3-177.5-105.2-172.3178-158.7-1.1115.9
545K71.6Confident80.1Confident178 Ų17877.5 Ų77.577%0.77438%0.379SS*.THydrogen-bonded Turntrans-105.82.7175-65.5-170175.6-173.60113.1N543 T547N543-K545 PolarHBondContact O-N 3.41Å; N543-K545 WeakPolarHBondContact OD1-CA 3.45Å; N543-K545 PolarHBondContact OD1-N 3.48Å; K545-T547 HydrophobicContact CB-CG2 4.05Å; K545-T547 PolarHBondContact O-N 2.81Å
546Q68.3Low80.2Confident82 Ų8276.2 Ų76.238%0.38338%0.376SS..SBendtrans58.220-173.9-57.6179.4-30.400114.9F525 N543F525-Q546 WeakPolarHBondContact CD1-O 3.17Å; N543-Q546 PolarHBondContact O-N 3.37Å; N543-Q546 PolarHBondContact OD1-N 2.74Å
547T72.5Confident80.2Confident95 Ų9576.2 Ų76.258%0.58338%0.38SS*.SBendtrans-94.20.9-175.259.20000115F525 N543 K545F525-T547 VanDerWaalsContact CB-C 3.46Å; F525-T547 WeakPolarHBondContact CB-O 3.14Å; N543-T547 PolarHBondContact ND2-OG1 3.05Å; N543-T547 PolarHBondContact OD1-N 3.09Å; N543-T547 PolarHBondContact OD1-OG1 2.82Å; K545-T547 HydrophobicContact CB-CG2 4.05Å; K545-T547 PolarHBondContact O-N 2.81Å
548G78.2Confident80.2Confident12 Ų1277 Ų7712%0.12439%0.388CS..SBendtrans167.6176.3-177.800000113.8N543N543-G548 WeakPolarHBondContact CB-O 3.31Å; N543-G548 PolarHBondContact N-O 2.63Å; N543-G548 PolarHBondContact ND2-N 2.78Å; N543-G548 PolarHBondContact ND2-O 2.85Å
549C84Confident80.6Confident23 Ų2375.6 Ų75.616%0.15538%0.38CS..EExtended strand (participates in β ladder)trans-94.8137.4178.8-56.70000112.5F525 C536 R541 C560F525-C549 VanDerWaalsContact CZ-SG 3.54Å; C536-C549 WeakPolarHBondContact CA-SG 3.42Å; C536-C549 HydrophobicContact CB-CB 3.82Å; C536-C549 WeakPolarHBondContact CB-SG 3.45Å; C536-C549 WeakPolarHBondContact SG-CB 3.22Å; C536-C549 CovalentContact SG-SG 2.04Å; C536-C549 PolarHBondContact SG-SG 3.14Å; R541-C549 CarbonylContact O-C 3.59Å; R541-C549 WeakPolarHBondContact O-CA 3.03Å; C549-C560 VanDerWaalsContact CB-SG 3.52Å
550E82.4Confident81.2Confident117 Ų11772.8 Ų72.855%0.54735%0.351SS..EExtended strand (participates in β ladder)trans-91.2107.4167.9-68.4170.5-16200108.6G540 R541 N543G540-E550 CarbonylContact C-O 3.54Å; G540-E550 WeakPolarHBondContact CA-O 3Å; R541-E550 PolarHBondContact N-O 3.07Å; R541-E550 VanDerWaalsContact N-O 3.09Å; R541-E550 PolarHBondContact O-N 2.92Å; N543-E550 VanDerWaalsContact CA-OE1 3.28Å; N543-E550 WeakPolarHBondContact CA-OE1 3.44Å; N543-E550 HydrophobicContact CB-CG 3.93Å; N543-E550 WeakPolarHBondContact CB-OE1 3.49Å
551C86.5Confident81.4Confident16 Ų1676.8 Ų76.811%0.10837%0.37CS..PPolyproline II helixtrans-84.4141.1-170.1-56.70000114W555 G557 C560 I571C551-W555 HydrophobicContact CB-CB 4.46Å; C551-W555 WeakPolarHBondContact CB-O 3.02Å; C551-G557 PolarHBondContact SG-O 2.03Å; C551-C560 WeakPolarHBondContact CA-SG 3.09Å; C551-C560 HydrophobicContact CB-CB 3.69Å; C551-C560 WeakPolarHBondContact CB-SG 3.43Å; C551-C560 WeakPolarHBondContact SG-CA 3.4Å; C551-C560 WeakPolarHBondContact SG-CB 3.4Å; C551-C560 CovalentContact SG-SG 2.04Å; C551-C560 PolarHBondContact SG-SG 3.16Å; C551-I571 WeakPolarHBondContact O-CG2 3.46Å
552R84.6Confident81.5Confident178 Ų17873.8 Ų73.867%0.67236%0.363SS*.PPolyproline II helixtrans-70.5159.6179-149.6174.7-171.1-159.81.6111.2G554 W555R552-G554 PolarHBondContact O-N 3.46Å; R552-W555 PolarHBondContact O-N 3.36Å; R552-W555 VanDerWaalsContact O-N 3.07Å
553A85.2Confident81.6Confident26 Ų2676 Ų7622%0.21538%0.378CS..BIsolated β-bridgetrans-54.8134.218000000112.4G570 I571 V588A553-G570 WeakPolarHBondContact CA-O 3.49Å; A553-I571 HydrophobicContact CB-CG1 4.05Å; A553-V588 HydrophobicContact CB-CG1 4.15Å
554G83.8Confident82Confident5 Ų575.1 Ų75.15%0.05238%0.375CS..THydrogen-bonded Turntrans92.6-7.3-172.800000115.3R552 S563 C564 G570 P587R552-G554 PolarHBondContact O-N 3.46Å; G554-S563 WeakPolarHBondContact O-CA 3.04Å; G554-C564 WeakPolarHBondContact CA-SG 3.32Å; G554-C564 PolarHBondContact O-N 3.43Å; G554-C564 PolarHBondContact O-SG 2.93Å; G554-G570 PolarHBondContact N-O 2.68Å; G554-G570 VanDerWaalsContact N-O 3.1Å; G554-P587 WeakPolarHBondContact CA-O 3.45Å; G554-P587 PolarHBondContact N-O 3.31Å
555W88.7Confident82.3Confident87 Ų8766.5 Ų66.533%0.3335%0.352SS..EExtended strand (participates in β ladder)trans-129.7149.8-174.2-57.992000114N538 C551 R552 N561 E562 G572N538-W555 HydrophobicContact CB-CD2 3.87Å; N538-W555 HydrophobicContact CB-CE3 4.36Å; N538-W555 HydrophobicContact CB-CG 4.05Å; N538-W555 HydrophobicContact CB-CZ2 4.43Å; N538-W555 VanDerWaalsContact ND2-CZ3 3.25Å; N538-W555 WeakPolarHBondContact ND2-CZ3 3.43Å; C551-W555 HydrophobicContact CB-CB 4.46Å; C551-W555 WeakPolarHBondContact CB-O 3.02Å; R552-W555 PolarHBondContact O-N 3.36Å; R552-W555 VanDerWaalsContact O-N 3.07Å; W555-N561 WeakPolarHBondContact CZ3-O 3.33Å; W555-E562 CarbonylContact C-O 3.52Å; W555-E562 VanDerWaalsContact CA-O 3.27Å; W555-E562 WeakPolarHBondContact CA-O 3.23Å; W555-G572 WeakPolarHBondContact O-CA 3.32Å
556T87.8Confident82.5Confident39 Ų3967 Ų6724%0.23936%0.357CS..EExtended strand (participates in β ladder)trans-148.2-173.4179.3-164.90000111.8C560 N561 E562T556-C560 CarbonylContact O-C 3.54Å; T556-C560 VanDerWaalsContact O-CA 3.26Å; T556-C560 WeakPolarHBondContact O-CA 3.48Å; T556-N561 PolarHBondContact O-N 3.42Å; T556-E562 HydrophobicContact CG2-CB 4Å; T556-E562 PolarHBondContact N-O 2.79Å; T556-E562 PolarHBondContact O-N 3Å; T556-E562 VanDerWaalsContact O-N 3.09Å
557G84.5Confident82.9Confident21 Ų2164.7 Ų64.722%0.21636%0.355CS..SBendtrans85.3162.4-175.800000113.8C551 I559 C560C551-G557 PolarHBondContact SG-O 2.03Å; G557-I559 PolarHBondContact O-N 3.47Å; G557-C560 PolarHBondContact O-N 2.8Å
558V81.5Confident83.5Confident98 Ų9864.3 Ų64.359%0.59435%0.346SS*.THydrogen-bonded Turntrans-57.5-28.8-166.2-172.80000114.4
559I86Confident83.9Confident43 Ų4367 Ų6722%0.22135%0.352CS..THydrogen-bonded Turntrans-121.820.1176.361.1167.6000113F525 N531 L537 G557 N561F525-I559 HydrophobicContact CE2-CG2 4.31Å; N531-I559 HydrophobicContact CB-CG2 4.36Å; L537-I559 WeakPolarHBondContact CB-O 3.44Å; L537-I559 HydrophobicContact CD1-CD1 4.07Å; L537-I559 PolarHBondContact N-O 3.41Å; G557-I559 PolarHBondContact O-N 3.47Å; I559-N561 VanDerWaalsContact C-N 3.31Å; I559-N561 HydrophobicContact CG1-CB 4.07Å; I559-N561 PolarHBondContact O-N 3.19Å
560C88.2Confident83.8Confident0 Ų066 Ų660%035%0.347CS..SBendtrans62.132.8178.9-46.60000114.9L537 N538 C549 C551 T556 G557L537-C560 WeakPolarHBondContact O-CB 3.3Å; N538-C560 PolarHBondContact ND2-O 2.85Å; C549-C560 VanDerWaalsContact CB-SG 3.52Å; C551-C560 WeakPolarHBondContact CA-SG 3.09Å; C551-C560 HydrophobicContact CB-CB 3.69Å; C551-C560 WeakPolarHBondContact CB-SG 3.43Å; C551-C560 WeakPolarHBondContact SG-CA 3.4Å; C551-C560 WeakPolarHBondContact SG-CB 3.4Å; C551-C560 CovalentContact SG-SG 2.04Å; C551-C560 PolarHBondContact SG-SG 3.16Å; T556-C560 CarbonylContact O-C 3.54Å; T556-C560 VanDerWaalsContact O-CA 3.26Å; T556-C560 WeakPolarHBondContact O-CA 3.48Å; G557-C560 PolarHBondContact O-N 2.8Å
561N84Confident83.8Confident95 Ų9566.2 Ų66.251%0.50835%0.35SS..  trans-80.9-30.6-178.1158.3-69000113.1W555 T556 I559W555-N561 WeakPolarHBondContact CZ3-O 3.33Å; T556-N561 PolarHBondContact O-N 3.42Å; I559-N561 VanDerWaalsContact C-N 3.31Å; I559-N561 HydrophobicContact CG1-CB 4.07Å; I559-N561 PolarHBondContact O-N 3.19Å
562E83.5Confident83.3Confident108 Ų10866.4 Ų66.451%0.50536%0.355SS..EExtended strand (participates in β ladder)trans-97.3136.9-165.5-62.3168.6-162.100110.7W555 T556W555-E562 CarbonylContact C-O 3.52Å; W555-E562 VanDerWaalsContact CA-O 3.27Å; W555-E562 WeakPolarHBondContact CA-O 3.23Å; T556-E562 HydrophobicContact CG2-CB 4Å; T556-E562 PolarHBondContact N-O 2.79Å; T556-E562 PolarHBondContact O-N 3Å; T556-E562 VanDerWaalsContact O-N 3.09Å
563S83.9Confident83Confident83 Ų8358.4 Ų58.458%0.5833%0.326SS*.EExtended strand (participates in β ladder)trans-75.7154.9171.5550000111.3G554G554-S563 WeakPolarHBondContact O-CA 3.04Å
564C84.5Confident82.7Confident15 Ų1563.4 Ų63.410%0.10135%0.349CS..PPolyproline II helixtrans-54.9138.2177.7-62.80000113.5G554 F568 C573 P587G554-C564 WeakPolarHBondContact CA-SG 3.32Å; G554-C564 PolarHBondContact O-N 3.43Å; G554-C564 PolarHBondContact O-SG 2.93Å; C564-F568 WeakPolarHBondContact CB-O 3.28Å; C564-C573 WeakPolarHBondContact CA-SG 3.35Å; C564-C573 HydrophobicContact CB-CB 3.68Å; C564-C573 WeakPolarHBondContact CB-SG 3.24Å; C564-C573 WeakPolarHBondContact SG-CB 3.46Å; C564-C573 CovalentContact SG-SG 2.03Å; C564-C573 PolarHBondContact SG-SG 2.82Å; C564-P587 HydrophobicContact CB-CB 3.87Å
565P79.8Confident82.4Confident75 Ų7566.6 Ų66.649%0.48737%0.365SS..PPolyproline II helixtrans-60.2156170.2-22.833.8000112.6G567 F568P565-G567 PolarHBondContact O-N 3.21Å; P565-F568 HydrophobicContact CB-CD2 4.25Å; P565-F568 PolarHBondContact O-N 2.9Å
566E75.6Confident82Confident190 Ų19068.3 Ų68.389%0.88838%0.38SS*.THydrogen-bonded Turntrans-55.4132.5173.7-66.9-171.8142.500111.1
567G75.2Confident81.6Confident33 Ų3367.5 Ų67.534%0.3438%0.376SS..THydrogen-bonded Turntrans88.1-2.3-175.900000115.2P565 C577P565-G567 PolarHBondContact O-N 3.21Å; G567-C577 WeakPolarHBondContact O-CB 3.02Å; G567-C577 PolarHBondContact O-N 3.18Å; G567-C577 PolarHBondContact O-SG 3.22Å; G567-C577 VanDerWaalsContact O-SG 3.39Å
568F85.4Confident81.2Confident86 Ų8671.1 Ų71.138%0.37740%0.398SS..EExtended strand (participates in β ladder)trans-123.4147.4179.7-68.3-89.5000113.2C564 P565 C573 N575 L576C564-F568 WeakPolarHBondContact CB-O 3.28Å; P565-F568 HydrophobicContact CB-CD2 4.25Å; P565-F568 PolarHBondContact O-N 2.9Å; F568-C573 HydrophobicContact CB-CB 4.25Å; F568-C573 WeakPolarHBondContact CD1-O 3Å; F568-N575 CarbonylContact C-O 3.57Å; F568-N575 VanDerWaalsContact CA-O 3.31Å; F568-N575 WeakPolarHBondContact CA-O 3.45Å; F568-L576 HydrophobicContact CD1-CD1 4.5Å; F568-L576 HydrophobicContact CE1-CD1 3.98Å; F568-L576 HydrophobicContact CE2-CD1 4.39Å; F568-L576 HydrophobicContact CZ-CD1 3.92Å
569W87.2Confident80.9Confident68 Ų6867.7 Ų67.726%0.25838%0.377SS..EExtended strand (participates in β ladder)trans-148.9171.6-178.674.3-81.2000113.7C573 N574 N575 L576 C577 P587 T589 G590W569-C573 CarbonylContact O-C 3.51Å; W569-C573 WeakPolarHBondContact O-CA 3.01Å; W569-N574 PolarHBondContact O-N 2.99Å; W569-N575 VanDerWaalsContact CD1-O 3.29Å; W569-N575 HydrophobicContact CD2-CB 3.9Å; W569-N575 HydrophobicContact CG-CB 3.96Å; W569-N575 HydrophobicContact CZ2-CB 4.15Å; W569-N575 WeakPolarHBondContact CZ2-ND2 3.37Å; W569-N575 PolarHBondContact N-O 2.88Å; W569-N575 VanDerWaalsContact NE1-CB 3.33Å; W569-N575 WeakPolarHBondContact O-CB 3.4Å; W569-N575 PolarHBondContact O-N 2.04Å; W569-N575 VanDerWaalsContact O-N 3.07Å; W569-L576 PolarHBondContact NE1-O 3.26Å; W569-C577 VanDerWaalsContact CD1-SG 3.57Å; W569-P587 CarbonylContact C-O 3.33Å; W569-P587 VanDerWaalsContact CA-O 3.28Å; W569-P587 WeakPolarHBondContact CA-O 3.24Å; W569-P587 WeakPolarHBondContact CB-O 3.03Å; W569-T589 WeakPolarHBondContact CZ3-O 3.39Å; W569-G590 VanDerWaalsContact CE3-N 3.31Å
570G82.5Confident80.1Confident4 Ų468.3 Ų68.34%0.04138%0.383CS..SBendtrans86.6-166.4172.400000114.3A553 G554 G572 C573 P587A553-G570 WeakPolarHBondContact CA-O 3.49Å; G554-G570 PolarHBondContact N-O 2.68Å; G554-G570 VanDerWaalsContact N-O 3.1Å; G570-G572 PolarHBondContact O-N 3.01Å; G570-C573 PolarHBondContact O-N 3.48Å; G570-C573 VanDerWaalsContact O-N 3.08Å; G570-P587 PolarHBondContact N-O 3.04Å
571I82Confident78.8Confident121 Ų12171.8 Ų71.862%0.62140%0.402SS*.BIsolated β-bridgetrans-67119.6-175.7-63.6178.3000109.3C551 A553 C573 N574C551-I571 WeakPolarHBondContact O-CG2 3.46Å; A553-I571 HydrophobicContact CB-CG1 4.05Å; I571-C573 PolarHBondContact O-N 3.47Å; I571-N574 PolarHBondContact O-ND2 3.34Å
572G74.9Confident77.7Confident20 Ų2069.6 Ų69.621%0.20640%0.402CS..THydrogen-bonded Turntrans65.29.8-173.400000114.7W555 G570 N574W555-G572 WeakPolarHBondContact O-CA 3.32Å; G570-G572 PolarHBondContact O-N 3.01Å; G572-N574 VanDerWaalsContact C-N 3.32Å; G572-N574 PolarHBondContact O-N 2.82Å
573C79.7Confident77Confident10 Ų1065 Ų657%0.06838%0.384CS..THydrogen-bonded Turntrans63.130.5-177.7-46.60000114.7C564 F568 W569 G570 I571C564-C573 WeakPolarHBondContact CA-SG 3.35Å; C564-C573 HydrophobicContact CB-CB 3.68Å; C564-C573 WeakPolarHBondContact CB-SG 3.24Å; C564-C573 WeakPolarHBondContact SG-CB 3.46Å; C564-C573 CovalentContact SG-SG 2.03Å; C564-C573 PolarHBondContact SG-SG 2.82Å; F568-C573 HydrophobicContact CB-CB 4.25Å; F568-C573 WeakPolarHBondContact CD1-O 3Å; W569-C573 CarbonylContact O-C 3.51Å; W569-C573 WeakPolarHBondContact O-CA 3.01Å; G570-C573 PolarHBondContact O-N 3.48Å; G570-C573 VanDerWaalsContact O-N 3.08Å; I571-C573 PolarHBondContact O-N 3.47Å
574N78.4Confident76.6Confident130 Ų13066.3 Ų66.370%0.69538%0.384SS*.  trans-79.3-12.4-174.6-67.2-62.2000115.1W569 I571 G572W569-N574 PolarHBondContact O-N 2.99Å; I571-N574 PolarHBondContact O-ND2 3.34Å; G572-N574 VanDerWaalsContact C-N 3.32Å; G572-N574 PolarHBondContact O-N 2.82Å
575N78.2Confident76.3Confident73 Ų7367.1 Ų67.139%0.3939%0.389SS..EExtended strand (participates in β ladder)trans-95.3132.7-177.9-60.3-15.7000110.9F568 W569F568-N575 CarbonylContact C-O 3.57Å; F568-N575 VanDerWaalsContact CA-O 3.31Å; F568-N575 WeakPolarHBondContact CA-O 3.45Å; W569-N575 VanDerWaalsContact CD1-O 3.29Å; W569-N575 HydrophobicContact CD2-CB 3.9Å; W569-N575 HydrophobicContact CG-CB 3.96Å; W569-N575 HydrophobicContact CZ2-CB 4.15Å; W569-N575 WeakPolarHBondContact CZ2-ND2 3.37Å; W569-N575 PolarHBondContact N-O 2.88Å; W569-N575 VanDerWaalsContact NE1-CB 3.33Å; W569-N575 WeakPolarHBondContact O-CB 3.4Å; W569-N575 PolarHBondContact O-N 2.04Å; W569-N575 VanDerWaalsContact O-N 3.07Å
576L79.9Confident76.4Confident123 Ų12366.3 Ų66.364%0.64438%0.381SS*.EExtended strand (participates in β ladder)trans-76.1144.2170-167.170.9000110.6F568 W569F568-L576 HydrophobicContact CD1-CD1 4.5Å; F568-L576 HydrophobicContact CE1-CD1 3.98Å; F568-L576 HydrophobicContact CE2-CD1 4.39Å; F568-L576 HydrophobicContact CZ-CD1 3.92Å; W569-L576 PolarHBondContact NE1-O 3.26Å
577C77.8Confident76.7Confident22 Ų2259.8 Ų59.815%0.14936%0.355CS..PPolyproline II helixtrans-85.5126.8177.7-66.40000112.4G567 W569 C579 C585G567-C577 WeakPolarHBondContact O-CB 3.02Å; G567-C577 PolarHBondContact O-N 3.18Å; G567-C577 PolarHBondContact O-SG 3.22Å; G567-C577 VanDerWaalsContact O-SG 3.39Å; W569-C577 VanDerWaalsContact CD1-SG 3.57Å; C577-C579 PolarHBondContact O-N 2.8Å; C577-C585 HydrophobicContact CB-CB 3.53Å; C577-C585 WeakPolarHBondContact CB-SG 3.38Å; C577-C585 WeakPolarHBondContact SG-CB 3.23Å; C577-C585 CovalentContact SG-SG 2.03Å; C577-C585 PolarHBondContact SG-SG 2.96Å
578S76.5Confident77.1Confident97 Ų9761.8 Ų61.868%0.67836%0.36SS*.  trans-80.415.1-179.2-480000114.9T580S578-T580 PolarHBondContact O-N 2.84Å; S578-T580 VanDerWaalsContact O-N 3.13Å
579C76Confident76.9Confident25 Ų2560.5 Ų60.517%0.16936%0.36CS..  trans-76.6102.9-169-52.80000112.5C577 G583 C592C577-C579 PolarHBondContact O-N 2.8Å; C579-G583 VanDerWaalsContact CB-O 3.24Å; C579-G583 WeakPolarHBondContact CB-O 3.37Å; C579-C592 WeakPolarHBondContact CA-SG 3.49Å; C579-C592 HydrophobicContact CB-CB 3.74Å; C579-C592 WeakPolarHBondContact CB-SG 3.46Å; C579-C592 WeakPolarHBondContact SG-CA 3.48Å; C579-C592 WeakPolarHBondContact SG-CB 3.03Å; C579-C592 CovalentContact SG-SG 2.04Å; C579-C592 PolarHBondContact SG-SG 2.95Å
580T68.2Low76.5Confident56 Ų5657.9 Ų57.934%0.34435%0.354SS..G310 helixtrans-71.6168.4174.577.90000111.3S578 G582 G583 S602 C603 E604S578-T580 PolarHBondContact O-N 2.84Å; S578-T580 VanDerWaalsContact O-N 3.13Å; T580-G582 PolarHBondContact O-N 3.24Å; T580-G583 PolarHBondContact O-N 3.37Å; T580-G583 VanDerWaalsContact O-N 3.09Å; T580-S602 WeakPolarHBondContact CA-O 3.48Å; T580-S602 WeakPolarHBondContact CB-O 3.17Å; T580-S602 PolarHBondContact N-O 2.87Å; T580-S602 PolarHBondContact OG1-O 3.12Å; T580-C603 PolarHBondContact OG1-O 2.87Å; T580-E604 PolarHBondContact OG1-N 3.34Å
581N62Low76.2Confident73 Ų7363.8 Ų63.839%0.3938%0.38SS..G310 helixtrans54.519.3173.4-63.6-55.6000116.1Y598 C603N581-Y598 HydrophobicContact CB-CD1 3.48Å; N581-Y598 VanDerWaalsContact CB-CD1 3.48Å; N581-Y598 HydrophobicContact CB-CE1 3.5Å; N581-Y598 HydrophobicContact CB-CG 4.02Å; N581-C603 PolarHBondContact ND2-O 3.25Å
582G59.7Low76Confident50 Ų5059.3 Ų59.352%0.51536%0.359SS..G310 helixtrans79.224.4-179.900000114.7T580T580-G582 PolarHBondContact O-N 3.24Å
583G70Confident76.1Confident11 Ų1166 Ų6611%0.11338%0.382CS..  trans-59.9135.2170.900000112.1C579 T580 C585 K593C579-G583 VanDerWaalsContact CB-O 3.24Å; C579-G583 WeakPolarHBondContact CB-O 3.37Å; T580-G583 PolarHBondContact O-N 3.37Å; T580-G583 VanDerWaalsContact O-N 3.09Å; G583-C585 PolarHBondContact O-N 2.71Å; G583-K593 WeakPolarHBondContact CA-O 3.45Å
584L74.3Confident75.8Confident111 Ų11167.6 Ų67.658%0.58139%0.394SS*.EExtended strand (participates in β ladder)trans-77.7114.9179.8-68.6172.2000110.2K593L584-K593 HydrophobicContact CB-CB 4.33Å; L584-K593 PolarHBondContact N-O 2.84Å; L584-K593 WeakPolarHBondContact O-CB 3.29Å; L584-K593 PolarHBondContact O-N 3.33Å
585C79.6Confident75.2Confident32 Ų3265.4 Ų65.422%0.21638%0.381CS..EExtended strand (participates in β ladder)trans-76138.5-179.9-172.20000112.3C577 G583 P587 E591C577-C585 HydrophobicContact CB-CB 3.53Å; C577-C585 WeakPolarHBondContact CB-SG 3.38Å; C577-C585 WeakPolarHBondContact SG-CB 3.23Å; C577-C585 CovalentContact SG-SG 2.03Å; C577-C585 PolarHBondContact SG-SG 2.96Å; G583-C585 PolarHBondContact O-N 2.71Å; C585-P587 WeakPolarHBondContact O-CD 3.01Å; C585-E591 CarbonylContact C-O 3.51Å; C585-E591 WeakPolarHBondContact CA-O 3.03Å
586N81.4Confident74.5Confident58 Ų5864.7 Ų64.731%0.3139%0.386SS..  trans-77.8117.5169.5-177.6-19.4000110.3V588 T589 G590 E591N586-V588 PolarHBondContact O-N 2.03Å; N586-V588 PolarHBondContact OD1-N 3.33Å; N586-T589 VanDerWaalsContact CB-OG1 3.28Å; N586-T589 WeakPolarHBondContact CB-OG1 3.04Å; N586-T589 PolarHBondContact ND2-OG1 2.79Å; N586-T589 PolarHBondContact O-N 3.27Å; N586-G590 WeakPolarHBondContact O-CA 3.4Å; N586-G590 PolarHBondContact O-N 3.07Å; N586-E591 HydrophobicContact CB-CB 4.36Å; N586-E591 PolarHBondContact N-O 3.48Å
587P81.3Confident73.6Confident53 Ų5359.4 Ų59.434%0.34436%0.36SS..THydrogen-bonded Turntrans-66.2-11.7-176.127.7-35.9000114.2G554 C564 W569 G570 C585G554-P587 WeakPolarHBondContact CA-O 3.45Å; G554-P587 PolarHBondContact N-O 3.31Å; C564-P587 HydrophobicContact CB-CB 3.87Å; W569-P587 CarbonylContact C-O 3.33Å; W569-P587 VanDerWaalsContact CA-O 3.28Å; W569-P587 WeakPolarHBondContact CA-O 3.24Å; W569-P587 WeakPolarHBondContact CB-O 3.03Å; G570-P587 PolarHBondContact N-O 3.04Å; C585-P587 WeakPolarHBondContact O-CD 3.01Å
588V83.7Confident73.2Confident75 Ų7560.8 Ų60.846%0.45536%0.363SS..THydrogen-bonded Turntrans-97.2-37177.3-174.60000112.4A553 N586A553-V588 HydrophobicContact CB-CG1 4.15Å; N586-V588 PolarHBondContact O-N 2.03Å; N586-V588 PolarHBondContact OD1-N 3.33Å
589T82.7Confident72.7Confident59 Ų5958.9 Ų58.936%0.36235%0.35SS..THydrogen-bonded Turntrans-118.4-13.3-17062.30000115.5W569 N586 E591W569-T589 WeakPolarHBondContact CZ3-O 3.39Å; N586-T589 VanDerWaalsContact CB-OG1 3.28Å; N586-T589 WeakPolarHBondContact CB-OG1 3.04Å; N586-T589 PolarHBondContact ND2-OG1 2.79Å; N586-T589 PolarHBondContact O-N 3.27Å; T589-E591 WeakPolarHBondContact CB-OE2 3.4Å; T589-E591 PolarHBondContact O-N 3.44Å; T589-E591 WeakPolarHBondContact OG1-CG 3.46Å; T589-E591 PolarHBondContact OG1-OE2 2.88Å
590G77.7Confident72.4Confident13 Ų1359.3 Ų59.313%0.13436%0.359CS..  trans79.8-6.1-176.700000115.2W569 N586W569-G590 VanDerWaalsContact CE3-N 3.31Å; N586-G590 WeakPolarHBondContact O-CA 3.4Å; N586-G590 PolarHBondContact O-N 3.07Å
591E76.2Confident72.5Confident127 Ų12765.4 Ų65.459%0.59338%0.383SS*.  trans-63.1136.8-176-66165.1124.200112.5C585 N586 T589C585-E591 CarbonylContact C-O 3.51Å; C585-E591 WeakPolarHBondContact CA-O 3.03Å; N586-E591 HydrophobicContact CB-CB 4.36Å; N586-E591 PolarHBondContact N-O 3.48Å; T589-E591 WeakPolarHBondContact CB-OE2 3.4Å; T589-E591 PolarHBondContact O-N 3.44Å; T589-E591 WeakPolarHBondContact OG1-CG 3.46Å; T589-E591 PolarHBondContact OG1-OE2 2.88Å
592C78.6Confident73Confident27 Ų2763.4 Ų63.418%0.18238%0.375CS..EExtended strand (participates in β ladder)trans-96.6112.7-174.5-60.40000112.5C579 C594 E601C579-C592 WeakPolarHBondContact CA-SG 3.49Å; C579-C592 HydrophobicContact CB-CB 3.74Å; C579-C592 WeakPolarHBondContact CB-SG 3.46Å; C579-C592 WeakPolarHBondContact SG-CA 3.48Å; C579-C592 WeakPolarHBondContact SG-CB 3.03Å; C579-C592 CovalentContact SG-SG 2.04Å; C579-C592 PolarHBondContact SG-SG 2.95Å; C592-C594 PolarHBondContact O-N 3.23Å; C592-E601 WeakPolarHBondContact CB-O 3.4Å
593K76.5Confident73.7Confident160 Ų16061 Ų6170%0.69635%0.35SS*.EExtended strand (participates in β ladder)trans-88.398.7174.6-169.7174.1-174.7175.90110.5G583 L584G583-K593 WeakPolarHBondContact CA-O 3.45Å; L584-K593 HydrophobicContact CB-CB 4.33Å; L584-K593 PolarHBondContact N-O 2.84Å; L584-K593 WeakPolarHBondContact O-CB 3.29Å; L584-K593 PolarHBondContact O-N 3.33Å
594C73.7Confident73.7Confident45 Ų4565.5 Ų65.530%0.30437%0.368SS..PPolyproline II helixtrans-65.1146.8-173.2-50.90000114.2C592 C603C592-C594 PolarHBondContact O-N 3.23Å; C594-C603 WeakPolarHBondContact CA-SG 3.3Å; C594-C603 HydrophobicContact CB-CB 3.78Å; C594-C603 WeakPolarHBondContact CB-SG 3.37Å; C594-C603 WeakPolarHBondContact SG-CA 3.23Å; C594-C603 WeakPolarHBondContact SG-CB 3.5Å; C594-C603 CovalentContact SG-SG 2.04Å; C594-C603 PolarHBondContact SG-SG 2.78Å
595L65.7Low73.4Confident84 Ų8465 Ų6544%0.4437%0.365SS..PPolyproline II helixtrans-73158169.5-64175000110.8G597 Y598L595-G597 PolarHBondContact O-N 2.03Å; L595-Y598 HydrophobicContact CB-CD2 4.29Å; L595-Y598 PolarHBondContact O-N 3.07Å; L595-Y598 VanDerWaalsContact O-N 3.12Å
596A62.5Low72.6Confident58 Ų5864.7 Ų64.748%0.47937%0.367SS..THydrogen-bonded Turntrans-56.9131.2179.600000111.8P614A596-P614 HydrophobicContact CB-CB 4.13Å
597G62.5Low72.2Confident11 Ų1162.1 Ų62.111%0.11335%0.353CS..THydrogen-bonded Turntrans89.86.5-174.200000115.3L595 G606L595-G597 PolarHBondContact O-N 2.03Å; G597-G606 WeakPolarHBondContact O-CA 3.48Å
598Y67.8Low71.7Confident51 Ų5163.3 Ų63.320%0.236%0.361CS..EExtended strand (participates in β ladder)trans-128151.8175.4-62.4-87.7000112.4N581 L595 I605N581-Y598 HydrophobicContact CB-CD1 3.48Å; N581-Y598 VanDerWaalsContact CB-CD1 3.48Å; N581-Y598 HydrophobicContact CB-CE1 3.5Å; N581-Y598 HydrophobicContact CB-CG 4.02Å; L595-Y598 HydrophobicContact CB-CD2 4.29Å; L595-Y598 PolarHBondContact O-N 3.07Å; L595-Y598 VanDerWaalsContact O-N 3.12Å; Y598-I605 CarbonylContact C-O 3.4Å; Y598-I605 WeakPolarHBondContact CA-O 3.28Å
599S67.4Low70.9Confident57 Ų5764.3 Ų64.340%0.39937%0.37SS..EExtended strand (participates in β ladder)trans-158.1172.3-174.756.50000111.7C603 E604 I605S599-C603 CarbonylContact O-C 3.56Å; S599-C603 WeakPolarHBondContact O-CA 3Å; S599-E604 PolarHBondContact O-N 2.95Å; S599-E604 VanDerWaalsContact O-N 3.16Å; S599-I605 PolarHBondContact N-O 2.97Å; S599-I605 WeakPolarHBondContact O-CB 3.35Å; S599-I605 PolarHBondContact O-N 3Å; S599-I605 WeakPolarHBondContact OG-CB 3.45Å; S599-I605 PolarHBondContact OG-O 2.83Å
600G69.4Low70.4Confident35 Ų3562.6 Ų62.636%0.36136%0.364SS..SBendtrans95.1160.4-168.100000111.9S602 C603G600-S602 VanDerWaalsContact C-N 3.3Å; G600-S602 PolarHBondContact O-N 3.12Å; G600-C603 PolarHBondContact O-N 3.37Å
601E70.3Confident70.4Confident184 Ų18467.7 Ų67.786%0.8638%0.379SS*.THydrogen-bonded Turntrans-66.6-30.9-173.3-65.8-171.9158.600112.7C592 E604C592-E601 WeakPolarHBondContact CB-O 3.4Å; E601-E604 PolarHBondContact N-OE2 2.84Å
602S71.3Confident70.4Confident31 Ų3163.4 Ų63.422%0.21736%0.358CS..THydrogen-bonded Turntrans-10010.6171.977.30000113T580 G600 E604T580-S602 WeakPolarHBondContact CA-O 3.48Å; T580-S602 WeakPolarHBondContact CB-O 3.17Å; T580-S602 PolarHBondContact N-O 2.87Å; T580-S602 PolarHBondContact OG1-O 3.12Å; G600-S602 VanDerWaalsContact C-N 3.3Å; G600-S602 PolarHBondContact O-N 3.12Å; S602-E604 VanDerWaalsContact C-N 3.31Å; S602-E604 WeakPolarHBondContact CA-OE2 3.01Å; S602-E604 WeakPolarHBondContact CB-OE2 3.45Å; S602-E604 PolarHBondContact N-OE2 3.39Å; S602-E604 PolarHBondContact OG-OE2 2.83Å
603C74.7Confident69.9Low0 Ų062.3 Ų62.30%035%0.352CS..SBendtrans64.326.1-172.5-50.50000115.2T580 N581 C594 S599 G600T580-C603 PolarHBondContact OG1-O 2.87Å; N581-C603 PolarHBondContact ND2-O 3.25Å; C594-C603 WeakPolarHBondContact CA-SG 3.3Å; C594-C603 HydrophobicContact CB-CB 3.78Å; C594-C603 WeakPolarHBondContact CB-SG 3.37Å; C594-C603 WeakPolarHBondContact SG-CA 3.23Å; C594-C603 WeakPolarHBondContact SG-CB 3.5Å; C594-C603 CovalentContact SG-SG 2.04Å; C594-C603 PolarHBondContact SG-SG 2.78Å; S599-C603 CarbonylContact O-C 3.56Å; S599-C603 WeakPolarHBondContact O-CA 3Å; G600-C603 PolarHBondContact O-N 3.37Å
604E70.5Confident69.3Low104 Ų10459.3 Ų59.349%0.48635%0.348SS..  trans-67.2-32.9-174.160.8-109.9-132.500115.8T580 S599 E601 S602T580-E604 PolarHBondContact OG1-N 3.34Å; S599-E604 PolarHBondContact O-N 2.95Å; S599-E604 VanDerWaalsContact O-N 3.16Å; E601-E604 PolarHBondContact N-OE2 2.84Å; S602-E604 VanDerWaalsContact C-N 3.31Å; S602-E604 WeakPolarHBondContact CA-OE2 3.01Å; S602-E604 WeakPolarHBondContact CB-OE2 3.45Å; S602-E604 PolarHBondContact N-OE2 3.39Å; S602-E604 PolarHBondContact OG-OE2 2.83Å
605I66.9Low69.1Low102 Ų10267.1 Ų67.152%0.52337%0.371SS..EExtended strand (participates in β ladder)trans-90.6110.2-170.9-61.7162.2000109.6Y598 S599Y598-I605 CarbonylContact C-O 3.4Å; Y598-I605 WeakPolarHBondContact CA-O 3.28Å; S599-I605 PolarHBondContact N-O 2.97Å; S599-I605 WeakPolarHBondContact O-CB 3.35Å; S599-I605 PolarHBondContact O-N 3Å; S599-I605 WeakPolarHBondContact OG-CB 3.45Å; S599-I605 PolarHBondContact OG-O 2.83Å
606G64.6Low69.2Low24 Ų2464.8 Ų64.825%0.24736%0.362CS..EExtended strand (participates in β ladder)trans-118175.6176.800000114.7G597G597-G606 WeakPolarHBondContact O-CA 3.48Å
607C71.1Confident69.8Low4 Ų466 Ų663%0.02736%0.361CS..PPolyproline II helixtrans-55.6147.1-173.1-59.40000116.3C616 R631C607-C616 WeakPolarHBondContact CA-SG 3.38Å; C607-C616 HydrophobicContact CB-CB 3.53Å; C607-C616 WeakPolarHBondContact CB-SG 3.08Å; C607-C616 VanDerWaalsContact SG-CA 3.52Å; C607-C616 WeakPolarHBondContact SG-CB 3.47Å; C607-C616 CovalentContact SG-SG 2.04Å; C607-C616 PolarHBondContact SG-SG 2.81Å; C607-R631 HydrophobicContact CB-CG 4.1Å; C607-R631 PolarHBondContact O-NE 3.45Å; C607-R631 VanDerWaalsContact O-NE 3.14Å; C607-R631 PolarHBondContact O-NH2 3.38Å
608P71.5Confident70.2Confident78 Ų7869 Ų6951%0.50637%0.373SS..PPolyproline II helixtrans-62.4160.9173-2133.3000114Y611P608-Y611 PolarHBondContact O-N 3.03Å
609P67.8Low70.6Confident97 Ų9770.9 Ų70.963%0.6339%0.392SS*.THydrogen-bonded Turntrans-55.6142.8172.6-23.434.2000112.5Y611P609-Y611 VanDerWaalsContact C-N 3.34Å; P609-Y611 WeakPolarHBondContact O-CD2 3.41Å
610G71Confident70.7Confident23 Ų2369.7 Ų69.724%0.23738%0.383CS..THydrogen-bonded Turntrans85.1-12-178.100000116P619 C620 S627G610-P619 WeakPolarHBondContact O-CA 3.27Å; G610-C620 PolarHBondContact O-N 3.16Å; G610-C620 PolarHBondContact O-SG 3.45Å; G610-C620 VanDerWaalsContact O-SG 3.36Å; G610-S627 WeakPolarHBondContact CA-O 3.32Å; G610-S627 PolarHBondContact N-O 2.81Å
611Y78Confident70.7Confident119 Ų11977.9 Ų77.947%0.46740%0.403SS..EExtended strand (participates in β ladder)trans-126.4150.4-173-62.9-91.8000114.5P608 P609 C616 L618P608-Y611 PolarHBondContact O-N 3.03Å; P609-Y611 VanDerWaalsContact C-N 3.34Å; P609-Y611 WeakPolarHBondContact O-CD2 3.41Å; Y611-C616 WeakPolarHBondContact CB-O 3.05Å; Y611-L618 CarbonylContact C-O 3.5Å; Y611-L618 VanDerWaalsContact CA-O 3.31Å; Y611-L618 WeakPolarHBondContact CA-O 3.39Å
612Y76.7Confident70.3Confident38 Ų3873.1 Ų73.115%0.14938%0.382CS..EExtended strand (participates in β ladder)trans-141.1177.7178.584.7-87.1000111.1C616 D617 L618 P619 R631Y612-C616 CarbonylContact O-C 3.49Å; Y612-D617 PolarHBondContact O-N 2.91Å; Y612-L618 HydrophobicContact CD1-CB 3.74Å; Y612-L618 WeakPolarHBondContact CD1-O 3.42Å; Y612-L618 HydrophobicContact CD2-CB 4.35Å; Y612-L618 HydrophobicContact CD2-CD1 4.28Å; Y612-L618 HydrophobicContact CE1-CB 3.57Å; Y612-L618 HydrophobicContact CE1-CD1 4.47Å; Y612-L618 HydrophobicContact CE2-CB 4.2Å; Y612-L618 HydrophobicContact CE2-CD1 3.73Å; Y612-L618 HydrophobicContact CG-CB 4.14Å; Y612-L618 PolarHBondContact N-O 2.79Å; Y612-L618 WeakPolarHBondContact O-CB 3.33Å; Y612-L618 PolarHBondContact O-N 2.89Å; Y612-P619 VanDerWaalsContact CE1-O 3.3Å; Y612-P619 WeakPolarHBondContact CE1-O 3.34Å; Y612-R631 WeakPolarHBondContact CB-O 3.12Å
613G67.5Low70.1Confident4 Ų481.2 Ų81.24%0.04142%0.416CS..SBendtrans98.7169.4177.200000113.8R615 C616 R631G613-R615 PolarHBondContact O-N 2.94Å; G613-R615 VanDerWaalsContact O-N 3.08Å; G613-C616 PolarHBondContact O-N 2.92Å; G613-R631 PolarHBondContact N-O 2.04Å
614P63.5Low69.7Low97 Ų9781.8 Ų81.863%0.6342%0.42SS*.THydrogen-bonded Turntrans-65.3-16-170.727.4-36.3000114.4A596A596-P614 HydrophobicContact CB-CB 4.13Å
615R70Confident69.2Low208 Ų20885.3 Ų85.379%0.78544%0.441SS*.THydrogen-bonded Turntrans-120.411.9174-65.3175174.5160.4-2.6112.8G613 D617G613-R615 PolarHBondContact O-N 2.94Å; G613-R615 VanDerWaalsContact O-N 3.08Å; R615-D617 HydrophobicContact CB-CB 4.31Å; R615-D617 PolarHBondContact O-N 2.87Å
616C69.1Low68.8Low36 Ų3686.7 Ų86.724%0.24345%0.45CS..SBendtrans56.437.2-176.1-50.20000113.4C607 Y611 Y612 G613C607-C616 WeakPolarHBondContact CA-SG 3.38Å; C607-C616 HydrophobicContact CB-CB 3.53Å; C607-C616 WeakPolarHBondContact CB-SG 3.08Å; C607-C616 VanDerWaalsContact SG-CA 3.52Å; C607-C616 WeakPolarHBondContact SG-CB 3.47Å; C607-C616 CovalentContact SG-SG 2.04Å; C607-C616 PolarHBondContact SG-SG 2.81Å; Y611-C616 WeakPolarHBondContact CB-O 3.05Å; Y612-C616 CarbonylContact O-C 3.49Å; G613-C616 PolarHBondContact O-N 2.92Å
617D74.2Confident68.6Low84 Ų8489 Ų8945%0.44946%0.462SS..  trans-111-12.3-168.852.6-20.5000114.2Y612 R615Y612-D617 PolarHBondContact O-N 2.91Å; R615-D617 HydrophobicContact CB-CB 4.31Å; R615-D617 PolarHBondContact O-N 2.87Å
618L72Confident68.3Low73 Ų7392.1 Ų92.138%0.38248%0.481SS..EExtended strand (participates in β ladder)trans-94.5124.2178.7-56.9176.5000110.5Y611 Y612Y611-L618 CarbonylContact C-O 3.5Å; Y611-L618 VanDerWaalsContact CA-O 3.31Å; Y611-L618 WeakPolarHBondContact CA-O 3.39Å; Y612-L618 HydrophobicContact CD1-CB 3.74Å; Y612-L618 WeakPolarHBondContact CD1-O 3.42Å; Y612-L618 HydrophobicContact CD2-CB 4.35Å; Y612-L618 HydrophobicContact CD2-CD1 4.28Å; Y612-L618 HydrophobicContact CE1-CB 3.57Å; Y612-L618 HydrophobicContact CE1-CD1 4.47Å; Y612-L618 HydrophobicContact CE2-CB 4.2Å; Y612-L618 HydrophobicContact CE2-CD1 3.73Å; Y612-L618 HydrophobicContact CG-CB 4.14Å; Y612-L618 PolarHBondContact N-O 2.79Å; Y612-L618 WeakPolarHBondContact O-CB 3.33Å; Y612-L618 PolarHBondContact O-N 2.89Å
619P74.2Confident68.3Low90 Ų9088.7 Ų88.758%0.58446%0.459SS*.EExtended strand (participates in β ladder)trans-71143.4175.529.5-34.3000111.1G610 Y612 R621G610-P619 WeakPolarHBondContact O-CA 3.27Å; Y612-P619 VanDerWaalsContact CE1-O 3.3Å; Y612-P619 WeakPolarHBondContact CE1-O 3.34Å; P619-R621 PolarHBondContact O-N 2.96Å
620C71.1Confident68.3Low33 Ų3385.2 Ų85.222%0.22344%0.435CS..PPolyproline II helixtrans-46.8127.4-177.3-68.70000113.2G610 M622 C629G610-C620 PolarHBondContact O-N 3.16Å; G610-C620 PolarHBondContact O-SG 3.45Å; G610-C620 VanDerWaalsContact O-SG 3.36Å; C620-M622 PolarHBondContact O-N 3.34Å; C620-M622 VanDerWaalsContact O-N 3.16Å; C620-C629 WeakPolarHBondContact CA-SG 3.46Å; C620-C629 HydrophobicContact CB-CB 3.68Å; C620-C629 WeakPolarHBondContact CB-SG 3.39Å; C620-C629 WeakPolarHBondContact SG-CB 3.41Å; C620-C629 CovalentContact SG-SG 2.04Å; C620-C629 PolarHBondContact SG-SG 2.81Å
621R68.3Low68.2Low207 Ų20787.9 Ų87.978%0.78144%0.437SS*.SBendtrans-67.8-16.6-174.5-174173.2178.41721.3113.3P619 G634P619-R621 PolarHBondContact O-N 2.96Å; R621-G634 WeakPolarHBondContact CB-O 3.07Å; R621-G634 PolarHBondContact N-O 2.88Å
622M61.6Low67.6Low84 Ų8485.3 Ų85.341%0.41444%0.435SS..SBendtrans-138.6147.1-177.5-45.8-169.191.500109.4C620 C624 R645C620-M622 PolarHBondContact O-N 3.34Å; C620-M622 VanDerWaalsContact O-N 3.16Å; M622-C624 PolarHBondContact O-N 2.61Å; M622-C624 PolarHBondContact O-SG 3.06Å; M622-C624 VanDerWaalsContact O-SG 3.41Å; M622-R645 HydrophobicContact CE-CG 4.07Å
623H68Low67.4Low200 Ų20090.2 Ų90.293%0.92645%0.454SS*.  trans-72.1110.5173-109.4-87.1000109.8
624C66Low67.5Low13 Ų1390 Ų909%0.08845%0.452CS..  trans-100.1144.3177.6-49.80000110.1M622 N626 S627 V628 C636M622-C624 PolarHBondContact O-N 2.61Å; M622-C624 PolarHBondContact O-SG 3.06Å; M622-C624 VanDerWaalsContact O-SG 3.41Å; C624-N626 PolarHBondContact O-N 3.49Å; C624-N626 VanDerWaalsContact O-N 3.07Å; C624-S627 PolarHBondContact O-N 2.66Å; C624-V628 WeakPolarHBondContact CB-O 3.38Å; C624-C636 WeakPolarHBondContact CA-SG 3.37Å; C624-C636 HydrophobicContact CB-CB 3.8Å; C624-C636 WeakPolarHBondContact CB-SG 3.45Å; C624-C636 WeakPolarHBondContact SG-CA 3.03Å; C624-C636 WeakPolarHBondContact SG-CB 3.41Å; C624-C636 CovalentContact SG-SG 2.04Å; C624-C636 PolarHBondContact SG-SG 2.79Å
625L60.5Low67.9Low178 Ų17888 Ų8893%0.93243%0.432SS*.THydrogen-bonded Turntrans-55.1-34.8-169.5-15673.8000113.8
626N58.1Low68Low131 Ų13179 Ų7970%0.70140%0.4SS*.THydrogen-bonded Turntrans-106.316.5-180-61.59.7000113.1C624 V628C624-N626 PolarHBondContact O-N 3.49Å; C624-N626 VanDerWaalsContact O-N 3.07Å; N626-V628 PolarHBondContact O-N 2.03Å
627S60Low67.8Low73 Ų7379.2 Ų79.251%0.5140%0.402SS..SBendtrans57.317.5-173.9-57.60000115.6G610 C624G610-S627 WeakPolarHBondContact CA-O 3.32Å; G610-S627 PolarHBondContact N-O 2.81Å; C624-S627 PolarHBondContact O-N 2.66Å
628V65.8Low67.9Low69 Ų6975.3 Ų75.342%0.41838%0.381SS..  trans-111.1121.3176.4177.10000109.5C624 N626 P637C624-V628 WeakPolarHBondContact CB-O 3.38Å; N626-V628 PolarHBondContact O-N 2.03Å; V628-P637 WeakPolarHBondContact O-CD 3.48Å
629C71.1Confident68Low6 Ų675.1 Ų75.14%0.04138%0.384CS..  trans-106.7169.4170.455.90000111.7C620 R631 Y635C620-C629 WeakPolarHBondContact CA-SG 3.46Å; C620-C629 HydrophobicContact CB-CB 3.68Å; C620-C629 WeakPolarHBondContact CB-SG 3.39Å; C620-C629 WeakPolarHBondContact SG-CB 3.41Å; C620-C629 CovalentContact SG-SG 2.04Å; C620-C629 PolarHBondContact SG-SG 2.81Å; C629-R631 PolarHBondContact O-N 2.71Å; C629-Y635 CarbonylContact C-O 3.52Å; C629-Y635 WeakPolarHBondContact CA-O 3.38Å; C629-Y635 WeakPolarHBondContact CB-O 3.33Å
630D67.7Low68.2Low24 Ų2472.9 Ų72.913%0.12837%0.37CS..  trans-57.8118.9167.7176.2-55.2000108.9T632 Y633 G634 Y635 R661D630-T632 PolarHBondContact O-N 3.46Å; D630-T632 VanDerWaalsContact O-N 3.12Å; D630-T632 WeakPolarHBondContact OD1-CA 3.38Å; D630-T632 WeakPolarHBondContact OD1-CB 3.48Å; D630-T632 PolarHBondContact OD1-N 2.78Å; D630-Y633 PolarHBondContact O-N 3.47Å; D630-Y633 VanDerWaalsContact OD1-CD2 3.31Å; D630-Y633 WeakPolarHBondContact OD1-CD2 3.38Å; D630-Y633 PolarHBondContact OD1-N 2.04Å; D630-G634 WeakPolarHBondContact O-CA 3.02Å; D630-G634 PolarHBondContact O-N 2.98Å; D630-Y635 HydrophobicContact CB-CD1 4.05Å; D630-Y635 HydrophobicContact CB-CE1 3.68Å; D630-Y635 HydrophobicContact CB-CE2 4.35Å; D630-Y635 WeakPolarHBondContact CB-O 3.45Å; D630-Y635 PolarHBondContact N-O 2.76Å; D630-Y635 WeakPolarHBondContact OD2-CE1 3.5Å; D630-Y635 PolarHBondContact OD2-OH 2.87Å; D630-Y635 VanDerWaalsContact OD2-OH 3.07Å; D630-R661 IonicContact OD2-CZ 3.79Å; D630-R661 IonicContact OD2-NH1 3.33Å; D630-R661 PolarHBondContact OD2-NH1 3.06Å; D630-R661 VanDerWaalsContact OD2-NH1 3.12Å
631R69.6Low68.6Low78 Ų7871.7 Ų71.729%0.29436%0.363SS..THydrogen-bonded Turntrans-65.3-13.7-173-69.9179.1171.4142.5-8.2114.4C607 Y612 G613 C629C607-R631 HydrophobicContact CB-CG 4.1Å; C607-R631 PolarHBondContact O-NE 3.45Å; C607-R631 VanDerWaalsContact O-NE 3.14Å; C607-R631 PolarHBondContact O-NH2 3.38Å; Y612-R631 WeakPolarHBondContact CB-O 3.12Å; G613-R631 PolarHBondContact N-O 2.04Å; C629-R631 PolarHBondContact O-N 2.71Å
632T64.8Low69.4Low66 Ų6664.5 Ų64.541%0.40534%0.34SS..THydrogen-bonded Turntrans-100.8-38.9179.6-52.60000111.5D630D630-T632 PolarHBondContact O-N 3.46Å; D630-T632 VanDerWaalsContact O-N 3.12Å; D630-T632 WeakPolarHBondContact OD1-CA 3.38Å; D630-T632 WeakPolarHBondContact OD1-CB 3.48Å; D630-T632 PolarHBondContact OD1-N 2.78Å
633Y73.1Confident70.3Confident140 Ų14064.2 Ų64.255%0.54934%0.336SS..THydrogen-bonded Turntrans-119-10.8-167.3-57.8-74.6000115.2D630 Y635 R661D630-Y633 PolarHBondContact O-N 3.47Å; D630-Y633 VanDerWaalsContact OD1-CD2 3.31Å; D630-Y633 WeakPolarHBondContact OD1-CD2 3.38Å; D630-Y633 PolarHBondContact OD1-N 2.04Å; Y633-Y635 VanDerWaalsContact C-N 3.35Å; Y633-Y635 HydrophobicContact CD2-CE1 4.15Å; Y633-Y635 HydrophobicContact CG-CE1 4.24Å; Y633-Y635 PolarHBondContact O-N 3.33Å; Y633-R661 VanDerWaalsContact CD2-NH2 3.25Å; Y633-R661 VanDerWaalsContact CE2-NH2 3.34Å
634G68.8Low70.5Confident0 Ų056.4 Ų56.40%031%0.309CS..  trans77.54.6170.200000117.2R621 D630R621-G634 WeakPolarHBondContact CB-O 3.07Å; R621-G634 PolarHBondContact N-O 2.88Å; D630-G634 WeakPolarHBondContact O-CA 3.02Å; D630-G634 PolarHBondContact O-N 2.98Å
635Y72.6Confident70.6Confident54 Ų5465.2 Ų65.221%0.21234%0.341CS..SBendtrans-92.5166.1173.774.6-89.3000111.1C629 D630 Y633 N659 R661C629-Y635 CarbonylContact C-O 3.52Å; C629-Y635 WeakPolarHBondContact CA-O 3.38Å; C629-Y635 WeakPolarHBondContact CB-O 3.33Å; D630-Y635 HydrophobicContact CB-CD1 4.05Å; D630-Y635 HydrophobicContact CB-CE1 3.68Å; D630-Y635 HydrophobicContact CB-CE2 4.35Å; D630-Y635 WeakPolarHBondContact CB-O 3.45Å; D630-Y635 PolarHBondContact N-O 2.76Å; D630-Y635 WeakPolarHBondContact OD2-CE1 3.5Å; D630-Y635 PolarHBondContact OD2-OH 2.87Å; D630-Y635 VanDerWaalsContact OD2-OH 3.07Å; Y633-Y635 VanDerWaalsContact C-N 3.35Å; Y633-Y635 HydrophobicContact CD2-CE1 4.15Å; Y633-Y635 HydrophobicContact CG-CE1 4.24Å; Y633-Y635 PolarHBondContact O-N 3.33Å; Y635-N659 PolarHBondContact OH-ND2 2.96Å; Y635-R661 PolarHBondContact OH-NH1 2.98Å; Y635-R661 PolarHBondContact OH-NH2 3.43Å
636C70.6Confident70.8Confident19 Ų1960.7 Ų60.713%0.12832%0.318CS..  trans-77.4126-176.4-550000113C624 C638 N659C624-C636 WeakPolarHBondContact CA-SG 3.37Å; C624-C636 HydrophobicContact CB-CB 3.8Å; C624-C636 WeakPolarHBondContact CB-SG 3.45Å; C624-C636 WeakPolarHBondContact SG-CA 3.03Å; C624-C636 WeakPolarHBondContact SG-CB 3.41Å; C624-C636 CovalentContact SG-SG 2.04Å; C624-C636 PolarHBondContact SG-SG 2.79Å; C636-C638 PolarHBondContact O-N 3.28Å; C636-N659 PolarHBondContact O-OD1 2.96Å
637P66.7Low71.5Confident42 Ų4255.8 Ų55.827%0.27329%0.293SS..  trans-83.1111.9-176.931.9-33.1000111.1V628V628-P637 WeakPolarHBondContact O-CD 3.48Å
638C76Confident72.3Confident2 Ų258.5 Ų58.51%0.01430%0.298CS..PPolyproline II helixtrans-72.6154.7176-60.70000113.1C636 L642 C647 R658 N659C636-C638 PolarHBondContact O-N 3.28Å; C638-L642 HydrophobicContact CB-CB 4.28Å; C638-L642 WeakPolarHBondContact CB-O 3.17Å; C638-C647 WeakPolarHBondContact CA-SG 3.35Å; C638-C647 HydrophobicContact CB-CB 3.59Å; C638-C647 WeakPolarHBondContact CB-SG 3.05Å; C638-C647 WeakPolarHBondContact SG-CA 3.35Å; C638-C647 WeakPolarHBondContact SG-CB 3.29Å; C638-C647 CovalentContact SG-SG 2.03Å; C638-C647 PolarHBondContact SG-SG 2.91Å; C638-R658 WeakPolarHBondContact O-CB 3.26Å; C638-R658 VanDerWaalsContact O-CG 3.32Å; C638-R658 WeakPolarHBondContact O-CG 3.35Å; C638-N659 WeakPolarHBondContact CB-OD1 3.35Å; C638-N659 PolarHBondContact N-OD1 2.73Å
639P73.9Confident72.9Confident68 Ų6860.3 Ų60.344%0.44230%0.302SS..PPolyproline II helixtrans-55.5160.3168.1-22.833.8000112.1G641 L642P639-G641 PolarHBondContact O-N 2.98Å; P639-L642 HydrophobicContact CB-CD1 4.27Å; P639-L642 HydrophobicContact CG-CD1 4.16Å; P639-L642 PolarHBondContact O-N 3.34Å
640P77Confident73.4Confident44 Ų4464.3 Ų64.329%0.28633%0.327SS..BIsolated β-bridgetrans-53137.5168.2-22.934.7000110.8L642 R658 Q677P640-L642 VanDerWaalsContact C-N 3.34Å; P640-R658 HydrophobicContact CG-CG 3.97Å; P640-Q677 HydrophobicContact CB-CB 3.8Å; P640-Q677 HydrophobicContact CB-CG 4.23Å
641G80.3Confident74.2Confident7 Ų764 Ų647%0.07233%0.327CS..THydrogen-bonded Turntrans85.9-5.1-179.500000116.1P639 P650 C651 G657 A676P639-G641 PolarHBondContact O-N 2.98Å; G641-P650 WeakPolarHBondContact O-CA 3.27Å; G641-C651 VanDerWaalsContact CA-SG 3.5Å; G641-C651 PolarHBondContact O-N 2.88Å; G641-C651 PolarHBondContact O-SG 3.45Å; G641-G657 PolarHBondContact N-O 3.38Å; G641-A676 WeakPolarHBondContact CA-O 3.45Å; G641-A676 PolarHBondContact N-O 2.95Å; G641-A676 VanDerWaalsContact N-O 3.14Å
642L84.7Confident74.8Confident57 Ų5763.7 Ų63.730%0.29834%0.335SS..EExtended strand (participates in β ladder)trans-125.6149-177.9-66.5168.9000112.6C638 P639 P640 C647 Q649 N659C638-L642 HydrophobicContact CB-CB 4.28Å; C638-L642 WeakPolarHBondContact CB-O 3.17Å; P639-L642 HydrophobicContact CB-CD1 4.27Å; P639-L642 HydrophobicContact CG-CD1 4.16Å; P639-L642 PolarHBondContact O-N 3.34Å; P640-L642 VanDerWaalsContact C-N 3.34Å; L642-C647 HydrophobicContact CB-CB 4.45Å; L642-C647 WeakPolarHBondContact CD1-O 3.38Å; L642-Q649 CarbonylContact C-O 3.59Å; L642-Q649 WeakPolarHBondContact CA-O 3.41Å; L642-N659 VanDerWaalsContact O-CA 3.24Å; L642-N659 WeakPolarHBondContact O-CA 3.05Å; L642-N659 PolarHBondContact O-N 3.41Å; L642-N659 VanDerWaalsContact O-N 3.17Å
643F80.7Confident75.7Confident78 Ų7865.8 Ų65.834%0.34235%0.347SS..EExtended strand (participates in β ladder)trans-146.1-173.1171.283.1-67.3000111.9C647 E648 Q649 P650 P652F643-C647 CarbonylContact O-C 3.21Å; F643-C647 WeakPolarHBondContact O-CA 3.33Å; F643-E648 PolarHBondContact O-N 3.3Å; F643-Q649 HydrophobicContact CD1-CB 3.75Å; F643-Q649 WeakPolarHBondContact CD1-O 3.03Å; F643-Q649 HydrophobicContact CE1-CB 3.51Å; F643-Q649 HydrophobicContact CG-CB 4.45Å; F643-Q649 HydrophobicContact CZ-CB 4.05Å; F643-Q649 PolarHBondContact N-O 2.04Å; F643-Q649 PolarHBondContact O-N 3.22Å; F643-Q649 VanDerWaalsContact O-N 3.13Å; F643-P650 VanDerWaalsContact CE1-O 3.32Å; F643-P650 WeakPolarHBondContact CE1-O 2.94Å; F643-P652 HydrophobicContact CE1-CG 4.39Å; F643-P652 HydrophobicContact CZ-CG 4.47Å
644G72.3Confident76.3Confident35 Ų3560.6 Ų60.636%0.36133%0.328SS..SBendtrans90.7169-177.200000112.9N646 C647G644-N646 PolarHBondContact O-N 3.15Å; G644-N646 VanDerWaalsContact O-N 3.15Å; G644-C647 PolarHBondContact O-N 3.14Å
645R67.7Low77Confident198 Ų19862 Ų6275%0.74734%0.336SS*.THydrogen-bonded Turntrans-61.5-30-166.4-157.6-170.872.1-172.13.2114.3M622M622-R645 HydrophobicContact CE-CG 4.07Å
646N66.1Low77.7Confident84 Ų8462 Ų6245%0.44934%0.337SS..THydrogen-bonded Turntrans-113.96.3179.3-62.78.8000112.1G644 E648G644-N646 PolarHBondContact O-N 3.15Å; G644-N646 VanDerWaalsContact O-N 3.15Å; N646-E648 VanDerWaalsContact C-N 3.32Å; N646-E648 HydrophobicContact CB-CG 3.8Å; N646-E648 WeakPolarHBondContact CB-OE1 3.49Å; N646-E648 PolarHBondContact ND2-OE1 2.86Å; N646-E648 PolarHBondContact O-N 3.2Å
647C72.3Confident77.9Confident27 Ų2761.5 Ų61.518%0.18233%0.334CS..SBendtrans64.127-173.9-49.80000115.8C638 L642 F643 G644C638-C647 WeakPolarHBondContact CA-SG 3.35Å; C638-C647 HydrophobicContact CB-CB 3.59Å; C638-C647 WeakPolarHBondContact CB-SG 3.05Å; C638-C647 WeakPolarHBondContact SG-CA 3.35Å; C638-C647 WeakPolarHBondContact SG-CB 3.29Å; C638-C647 CovalentContact SG-SG 2.03Å; C638-C647 PolarHBondContact SG-SG 2.91Å; L642-C647 HydrophobicContact CB-CB 4.45Å; L642-C647 WeakPolarHBondContact CD1-O 3.38Å; F643-C647 CarbonylContact O-C 3.21Å; F643-C647 WeakPolarHBondContact O-CA 3.33Å; G644-C647 PolarHBondContact O-N 3.14Å
648E76.8Confident78.4Confident131 Ų13167 Ų6761%0.61235%0.349SS*.  trans-88.2-9-177.3-66.8154.7177.300114F643 N646F643-E648 PolarHBondContact O-N 3.3Å; N646-E648 VanDerWaalsContact C-N 3.32Å; N646-E648 HydrophobicContact CB-CG 3.8Å; N646-E648 WeakPolarHBondContact CB-OE1 3.49Å; N646-E648 PolarHBondContact ND2-OE1 2.86Å; N646-E648 PolarHBondContact O-N 3.2Å
649Q79.2Confident78.4Confident107 Ų10768.3 Ų68.350%0.536%0.356SS..EExtended strand (participates in β ladder)trans-104.1128.7-173.4-63.5-66.9-58.200111.4L642 F643L642-Q649 CarbonylContact C-O 3.59Å; L642-Q649 WeakPolarHBondContact CA-O 3.41Å; F643-Q649 HydrophobicContact CD1-CB 3.75Å; F643-Q649 WeakPolarHBondContact CD1-O 3.03Å; F643-Q649 HydrophobicContact CE1-CB 3.51Å; F643-Q649 HydrophobicContact CG-CB 4.45Å; F643-Q649 HydrophobicContact CZ-CB 4.05Å; F643-Q649 PolarHBondContact N-O 2.04Å; F643-Q649 PolarHBondContact O-N 3.22Å; F643-Q649 VanDerWaalsContact O-N 3.13Å
650P80.7Confident78.6Confident89 Ų8965.9 Ų65.958%0.57834%0.341SS*.EExtended strand (participates in β ladder)trans-73.6151.3175.931.6-35.3000111.8G641 F643G641-P650 WeakPolarHBondContact O-CA 3.27Å; F643-P650 VanDerWaalsContact CE1-O 3.32Å; F643-P650 WeakPolarHBondContact CE1-O 2.94Å
651C84.8Confident78.6Confident19 Ų1969.6 Ų69.613%0.12835%0.349CS..PPolyproline II helixtrans-59.6139.4-177.2-65.70000114.1G641 T655 C660 A676G641-C651 VanDerWaalsContact CA-SG 3.5Å; G641-C651 PolarHBondContact O-N 2.88Å; G641-C651 PolarHBondContact O-SG 3.45Å; C651-T655 WeakPolarHBondContact CB-O 3.35Å; C651-C660 WeakPolarHBondContact CA-SG 3.43Å; C651-C660 HydrophobicContact CB-CB 3.75Å; C651-C660 WeakPolarHBondContact CB-SG 3.31Å; C651-C660 VanDerWaalsContact SG-CA 3.55Å; C651-C660 WeakPolarHBondContact SG-CB 3.28Å; C651-C660 CovalentContact SG-SG 2.03Å; C651-C660 PolarHBondContact SG-SG 2.92Å; C651-A676 HydrophobicContact CB-CB 3.91Å
652P82.4Confident78.7Confident71 Ų7174.1 Ų74.146%0.46137%0.368SS..PPolyproline II helixtrans-55143.8166.7-25.634.4000112.4F643 F654 T655F643-P652 HydrophobicContact CE1-CG 4.39Å; F643-P652 HydrophobicContact CZ-CG 4.47Å; P652-F654 PolarHBondContact O-N 3.12Å; P652-T655 WeakPolarHBondContact CD-OG1 3.35Å; P652-T655 PolarHBondContact O-N 3.49Å; P652-T655 PolarHBondContact O-OG1 3.13Å
653V82.6Confident78.6Confident109 Ų10978 Ų7866%0.66139%0.389SS*.THydrogen-bonded Turntrans-55.9137-180-163.90000110.7T655V653-T655 VanDerWaalsContact C-N 3.35Å
654F86.1Confident78.8Confident32 Ų3275 Ų7514%0.1438%0.376CS..THydrogen-bonded Turntrans71.113.4-168.9-64.8-92.8000116.1P652 L663 C664 C666 R668 A671 I672 C674P652-F654 PolarHBondContact O-N 3.12Å; F654-L663 WeakPolarHBondContact O-CA 3.43Å; F654-C664 PolarHBondContact O-N 3.47Å; F654-C666 HydrophobicContact CD1-CB 4.5Å; F654-C666 HydrophobicContact CE1-CB 4.13Å; F654-R668 HydrophobicContact CD1-CG 4.25Å; F654-R668 HydrophobicContact CE1-CB 4.31Å; F654-R668 HydrophobicContact CE1-CG 3.85Å; F654-R668 HydrophobicContact CZ-CB 4.37Å; F654-R668 HydrophobicContact CZ-CG 4.31Å; F654-A671 HydrophobicContact CE1-CB 4.12Å; F654-A671 HydrophobicContact CZ-CB 4.28Å; F654-I672 WeakPolarHBondContact CE2-O 3.4Å; F654-C674 VanDerWaalsContact CA-SG 3.58Å
655T83.2Confident79.2Confident29 Ų2980.6 Ų80.618%0.17839%0.391CS..EExtended strand (participates in β ladder)trans-125.1149.9168.268.10000112.6C651 P652 V653 H662C651-T655 WeakPolarHBondContact CB-O 3.35Å; P652-T655 WeakPolarHBondContact CD-OG1 3.35Å; P652-T655 PolarHBondContact O-N 3.49Å; P652-T655 PolarHBondContact O-OG1 3.13Å; V653-T655 VanDerWaalsContact C-N 3.35Å; T655-H662 CarbonylContact C-O 3.54Å; T655-H662 VanDerWaalsContact CA-O 3.26Å; T655-H662 WeakPolarHBondContact CA-O 3.44Å
656Y87Confident79.9Confident55 Ų5571.7 Ų71.722%0.21636%0.359CS..EExtended strand (participates in β ladder)trans-151.7173-174.380.6-80.5000114.6C660 R661 H662 C664 A676 T678Y656-C660 CarbonylContact O-C 3.54Å; Y656-C660 VanDerWaalsContact O-C 3.27Å; Y656-C660 WeakPolarHBondContact O-CA 3.49Å; Y656-R661 PolarHBondContact O-N 2.82Å; Y656-H662 HydrophobicContact CD1-CB 3.61Å; Y656-H662 VanDerWaalsContact CD1-O 3.31Å; Y656-H662 WeakPolarHBondContact CD1-O 3.49Å; Y656-H662 HydrophobicContact CD2-CB 4.45Å; Y656-H662 HydrophobicContact CE1-CB 3.34Å; Y656-H662 HydrophobicContact CE2-CB 4.23Å; Y656-H662 HydrophobicContact CG-CB 4.2Å; Y656-H662 PolarHBondContact N-O 2.78Å; Y656-H662 PolarHBondContact O-N 3.36Å; Y656-H662 VanDerWaalsContact O-N 3.11Å; Y656-C664 HydrophobicContact CD1-CB 4.39Å; Y656-C664 WeakPolarHBondContact CD1-SG 3.27Å; Y656-A676 CarbonylContact C-O 3.32Å; Y656-A676 WeakPolarHBondContact CA-O 3.43Å; Y656-A676 WeakPolarHBondContact CB-O 3.39Å; Y656-T678 VanDerWaalsContact CE2-O 3.26Å; Y656-T678 WeakPolarHBondContact CE2-O 2.93Å
657G76.4Confident80.6Confident7 Ų772.3 Ų72.37%0.07236%0.356CS..SBendtrans85.4-171.7175.100000113.3G641 N659 C660 A676G641-G657 PolarHBondContact N-O 3.38Å; G657-N659 PolarHBondContact O-N 3.34Å; G657-C660 PolarHBondContact O-N 2.79Å; G657-A676 PolarHBondContact N-O 2.84Å
658R76Confident80.9Confident157 Ų15779.7 Ų79.759%0.59238%0.38SS*.BIsolated β-bridgetrans-64.9123.1-178.4-69.6-166.9179.2-171.1-0.9110.7C638 P640 C660C638-R658 WeakPolarHBondContact O-CB 3.26Å; C638-R658 VanDerWaalsContact O-CG 3.32Å; C638-R658 WeakPolarHBondContact O-CG 3.35Å; P640-R658 HydrophobicContact CG-CG 3.97Å; R658-C660 PolarHBondContact O-N 3.22Å
659N76Confident80.9Confident31 Ų3179.1 Ų79.117%0.16638%0.377CS..THydrogen-bonded Turntrans60.123.2-173.1-34.5-83.8000113.4Y635 C636 C638 L642 G657 R661Y635-N659 PolarHBondContact OH-ND2 2.96Å; C636-N659 PolarHBondContact O-OD1 2.96Å; C638-N659 WeakPolarHBondContact CB-OD1 3.35Å; C638-N659 PolarHBondContact N-OD1 2.73Å; L642-N659 VanDerWaalsContact O-CA 3.24Å; L642-N659 WeakPolarHBondContact O-CA 3.05Å; L642-N659 PolarHBondContact O-N 3.41Å; L642-N659 VanDerWaalsContact O-N 3.17Å; G657-N659 PolarHBondContact O-N 3.34Å; N659-R661 PolarHBondContact O-N 3.04Å; N659-R661 VanDerWaalsContact O-N 3.13Å
660C78.4Confident81.2Confident16 Ų1675.2 Ų75.211%0.10836%0.36CS..THydrogen-bonded Turntrans56.929.4176.9-44.20000114.4C651 Y656 G657 R658 H662C651-C660 WeakPolarHBondContact CA-SG 3.43Å; C651-C660 HydrophobicContact CB-CB 3.75Å; C651-C660 WeakPolarHBondContact CB-SG 3.31Å; C651-C660 VanDerWaalsContact SG-CA 3.55Å; C651-C660 WeakPolarHBondContact SG-CB 3.28Å; C651-C660 CovalentContact SG-SG 2.03Å; C651-C660 PolarHBondContact SG-SG 2.92Å; Y656-C660 CarbonylContact O-C 3.54Å; Y656-C660 VanDerWaalsContact O-C 3.27Å; Y656-C660 WeakPolarHBondContact O-CA 3.49Å; G657-C660 PolarHBondContact O-N 2.79Å; R658-C660 PolarHBondContact O-N 3.22Å; C660-H662 VanDerWaalsContact C-N 3.27Å; C660-H662 PolarHBondContact O-N 2.04Å
661R77.6Confident81.3Confident123 Ų12371.1 Ų71.146%0.46433%0.333SS..  trans-68.4-14.5-171.6-91.7-178.8159.2171-4.6115.2D630 Y633 Y635 Y656 N659D630-R661 IonicContact OD2-CZ 3.79Å; D630-R661 IonicContact OD2-NH1 3.33Å; D630-R661 PolarHBondContact OD2-NH1 3.06Å; D630-R661 VanDerWaalsContact OD2-NH1 3.12Å; Y633-R661 VanDerWaalsContact CD2-NH2 3.25Å; Y633-R661 VanDerWaalsContact CE2-NH2 3.34Å; Y635-R661 PolarHBondContact OH-NH1 2.98Å; Y635-R661 PolarHBondContact OH-NH2 3.43Å; Y656-R661 PolarHBondContact O-N 2.82Å; N659-R661 PolarHBondContact O-N 3.04Å; N659-R661 VanDerWaalsContact O-N 3.13Å
662H81Confident81.4Confident101 Ų10175.6 Ų75.647%0.46836%0.355SS..EExtended strand (participates in β ladder)trans-112.9135.7-174-55.6-77.1000111.5T655 Y656 C660T655-H662 CarbonylContact C-O 3.54Å; T655-H662 VanDerWaalsContact CA-O 3.26Å; T655-H662 WeakPolarHBondContact CA-O 3.44Å; Y656-H662 HydrophobicContact CD1-CB 3.61Å; Y656-H662 VanDerWaalsContact CD1-O 3.31Å; Y656-H662 WeakPolarHBondContact CD1-O 3.49Å; Y656-H662 HydrophobicContact CD2-CB 4.45Å; Y656-H662 HydrophobicContact CE1-CB 3.34Å; Y656-H662 HydrophobicContact CE2-CB 4.23Å; Y656-H662 HydrophobicContact CG-CB 4.2Å; Y656-H662 PolarHBondContact N-O 2.78Å; Y656-H662 PolarHBondContact O-N 3.36Å; Y656-H662 VanDerWaalsContact O-N 3.11Å; C660-H662 VanDerWaalsContact C-N 3.27Å; C660-H662 PolarHBondContact O-N 2.04Å
663L83.8Confident81.6Confident140 Ų14072.4 Ų72.473%0.73333%0.334SS*.EExtended strand (participates in β ladder)trans-81.7138.1168.2-85.573.5000110F654F654-L663 WeakPolarHBondContact O-CA 3.43Å
664C83.5Confident81.8Confident13 Ų1368 Ų689%0.08831%0.308CS..  trans-74.1129.4-179.3-62.80000112F654 Y656 C666 C674F654-C664 PolarHBondContact O-N 3.47Å; Y656-C664 HydrophobicContact CD1-CB 4.39Å; Y656-C664 WeakPolarHBondContact CD1-SG 3.27Å; C664-C666 PolarHBondContact O-N 2.84Å; C664-C674 HydrophobicContact CB-CB 3.53Å; C664-C674 WeakPolarHBondContact CB-SG 3.26Å; C664-C674 WeakPolarHBondContact SG-CB 3.46Å; C664-C674 CovalentContact SG-SG 2.01Å; C664-C674 PolarHBondContact SG-SG 3.12Å
665K80.8Confident81.8Confident154 Ų15468.7 Ų68.767%0.6731%0.314SS*.  trans-78.334.2-174.4-62.9-176178.3179.60113.9Y691K665-Y691 HydrophobicContact CB-CD1 3.97Å; K665-Y691 HydrophobicContact CB-CE1 3.89Å; K665-Y691 WeakPolarHBondContact O-CD1 3.44Å
666C84.2Confident81.8Confident11 Ų1168.7 Ų68.77%0.07432%0.316CS..  trans-90.8143.4-173.4-44.70000112F654 C664 R668 A671 C681F654-C666 HydrophobicContact CD1-CB 4.5Å; F654-C666 HydrophobicContact CE1-CB 4.13Å; C664-C666 PolarHBondContact O-N 2.84Å; C666-R668 PolarHBondContact O-N 2.04Å; C666-R668 VanDerWaalsContact O-N 3.15Å; C666-A671 HydrophobicContact CB-CB 3.6Å; C666-C681 WeakPolarHBondContact CA-SG 3.31Å; C666-C681 HydrophobicContact CB-CB 3.83Å; C666-C681 WeakPolarHBondContact CB-SG 3.43Å; C666-C681 VanDerWaalsContact SG-CA 3.59Å; C666-C681 WeakPolarHBondContact SG-CB 3.43Å; C666-C681 CovalentContact SG-SG 2.03Å; C666-C681 PolarHBondContact SG-SG 2.9Å
667Y79.4Confident81.6Confident97 Ų9771.7 Ų71.738%0.3833%0.332SS..  trans-63.2112.8165.1-92.2-100.2000109.4E669 N670 A671 Y691 K693Y667-E669 VanDerWaalsContact C-N 3.27Å; Y667-E669 WeakPolarHBondContact CD1-OE1 3.33Å; Y667-E669 PolarHBondContact O-N 3.1Å; Y667-N670 PolarHBondContact O-N 2.62Å; Y667-A671 WeakPolarHBondContact O-CB 3.49Å; Y667-A671 PolarHBondContact O-N 3.37Å; Y667-Y691 PolarHBondContact N-O 3.39Å; Y667-K693 HydrophobicContact CD2-CB 4.36Å; Y667-K693 HydrophobicContact CD2-CD 4.43Å; Y667-K693 HydrophobicContact CE2-CB 4.5Å; Y667-K693 HydrophobicContact CE2-CD 3.75Å; Y667-K693 HydrophobicContact CE2-CG 4.27Å; Y667-K693 PolarHBondContact OH-NZ 3.21Å
668R79.2Confident81.9Confident181 Ų18175.7 Ų75.768%0.68336%0.355SS*.THydrogen-bonded Turntrans-69.7-23.6-168.3-61.9-173.972.1-169.81.9113.2F654 C666F654-R668 HydrophobicContact CD1-CG 4.25Å; F654-R668 HydrophobicContact CE1-CB 4.31Å; F654-R668 HydrophobicContact CE1-CG 3.85Å; F654-R668 HydrophobicContact CZ-CB 4.37Å; F654-R668 HydrophobicContact CZ-CG 4.31Å; C666-R668 PolarHBondContact O-N 2.04Å; C666-R668 VanDerWaalsContact O-N 3.15Å
669E77.7Confident82.3Confident119 Ų11968.8 Ų68.856%0.55633%0.333SS*.THydrogen-bonded Turntrans-70.8-30.7171.261.3-90.3-125.500112.6Y667 K684Y667-E669 VanDerWaalsContact C-N 3.27Å; Y667-E669 WeakPolarHBondContact CD1-OE1 3.33Å; Y667-E669 PolarHBondContact O-N 3.1Å; E669-K684 WeakPolarHBondContact O-CD 3.46Å; E669-K684 WeakPolarHBondContact O-CE 3.1Å; E669-K684 PolarHBondContact O-NZ 2.91Å
670N83.9Confident82.5Confident26 Ų2670.6 Ų70.614%0.13935%0.348CS..THydrogen-bonded Turntrans-106.5-17-173.8-65.9-10.9000114.1Y667 K684 Y687 C692Y667-N670 PolarHBondContact O-N 2.62Å; N670-K684 WeakPolarHBondContact O-CB 3.4Å; N670-K684 WeakPolarHBondContact O-CG 3Å; N670-K684 PolarHBondContact O-N 2.66Å; N670-Y687 HydrophobicContact CB-CD1 4.31Å; N670-Y687 HydrophobicContact CB-CG 4.29Å; N670-C692 HydrophobicContact CB-CB 3.95Å; N670-C692 WeakPolarHBondContact CB-O 3.46Å; N670-C692 PolarHBondContact ND2-O 2.92Å
671A83.8Confident82.9Confident2 Ų270 Ų702%0.01734%0.344CS..EExtended strand (participates in β ladder)trans-98.4146.7174.600000111.6F654 C666 Y667 H682 K684 C692F654-A671 HydrophobicContact CE1-CB 4.12Å; F654-A671 HydrophobicContact CZ-CB 4.28Å; C666-A671 HydrophobicContact CB-CB 3.6Å; Y667-A671 WeakPolarHBondContact O-CB 3.49Å; Y667-A671 PolarHBondContact O-N 3.37Å; A671-H682 CarbonylContact C-O 3.55Å; A671-H682 WeakPolarHBondContact CA-O 3.5Å; A671-K684 VanDerWaalsContact O-CE 3.26Å; A671-K684 WeakPolarHBondContact O-CE 3.02Å; A671-C692 HydrophobicContact CB-CB 4.31Å
672I86.9Confident83.2Confident114 Ų11468.6 Ų68.659%0.58534%0.343SS*.EExtended strand (participates in β ladder)trans-80.1-35.6167.3-56.3174.5000109.2F654 H682 K684F654-I672 WeakPolarHBondContact CE2-O 3.4Å; I672-H682 PolarHBondContact N-O 3.46Å; I672-K684 HydrophobicContact CD1-CG 4.42Å; I672-K684 HydrophobicContact CG1-CG 3.64Å
673G85.4Confident83.4Confident3 Ų363.9 Ų63.93%0.03132%0.321CS..EExtended strand (participates in β ladder)trans173.8-144-178.600000109.1H682G673-H682 PolarHBondContact O-N 3.4Å
674C87.6Confident83.4Confident16 Ų1661.4 Ų61.411%0.10830%0.304CS..EExtended strand (participates in β ladder)trans-151.4159.1179.449.50000109.8F654 C664 A676 S680F654-C674 VanDerWaalsContact CA-SG 3.58Å; C664-C674 HydrophobicContact CB-CB 3.53Å; C664-C674 WeakPolarHBondContact CB-SG 3.26Å; C664-C674 WeakPolarHBondContact SG-CB 3.46Å; C664-C674 CovalentContact SG-SG 2.01Å; C664-C674 PolarHBondContact SG-SG 3.12Å; C674-A676 PolarHBondContact O-N 3.22Å; C674-S680 CarbonylContact C-O 3.49Å; C674-S680 WeakPolarHBondContact CA-O 3.06Å; C674-S680 WeakPolarHBondContact CB-O 3.5Å
675D85.4Confident83.5Confident48 Ų4863.4 Ų63.426%0.25732%0.319SS..  trans-64129.8169.9167.4-114.9000110Q677 T678 G679 S680 H682D675-Q677 PolarHBondContact O-N 3.07Å; D675-Q677 PolarHBondContact OD1-N 2.03Å; D675-T678 VanDerWaalsContact OD1-CB 3.29Å; D675-T678 WeakPolarHBondContact OD1-CB 3.48Å; D675-T678 WeakPolarHBondContact OD1-CG2 3.47Å; D675-T678 PolarHBondContact OD1-N 3.29Å; D675-T678 PolarHBondContact OD1-OG1 2.8Å; D675-G679 VanDerWaalsContact O-CA 3.29Å; D675-G679 WeakPolarHBondContact O-CA 3.06Å; D675-G679 PolarHBondContact O-N 2.87Å; D675-S680 PolarHBondContact N-O 3.07Å; D675-H682 WeakPolarHBondContact CA-NE2 3.02Å; D675-H682 PolarHBondContact N-NE2 3.32Å
676A83.8Confident83.6Confident28 Ų2856.2 Ų56.223%0.23129%0.288CS..THydrogen-bonded Turntrans-67.3-22.2-173.500000112.8G641 C651 Y656 G657 C674G641-A676 WeakPolarHBondContact CA-O 3.45Å; G641-A676 PolarHBondContact N-O 2.95Å; G641-A676 VanDerWaalsContact N-O 3.14Å; C651-A676 HydrophobicContact CB-CB 3.91Å; Y656-A676 CarbonylContact C-O 3.32Å; Y656-A676 WeakPolarHBondContact CA-O 3.43Å; Y656-A676 WeakPolarHBondContact CB-O 3.39Å; G657-A676 PolarHBondContact N-O 2.84Å; C674-A676 PolarHBondContact O-N 3.22Å
677Q82.2Confident83.7Confident118 Ų11858.9 Ų58.955%0.55130%0.297SS*.THydrogen-bonded Turntrans-88.7-52.3-178.5-53.7-159.715.900112.2P640 D675P640-Q677 HydrophobicContact CB-CB 3.8Å; P640-Q677 HydrophobicContact CB-CG 4.23Å; D675-Q677 PolarHBondContact O-N 3.07Å; D675-Q677 PolarHBondContact OD1-N 2.03Å
678T84.1Confident84Confident92 Ų9257.1 Ų57.156%0.56429%0.29SS*.THydrogen-bonded Turntrans-97.6-22.5-170.364.30000114.1Y656 D675 S680Y656-T678 VanDerWaalsContact CE2-O 3.26Å; Y656-T678 WeakPolarHBondContact CE2-O 2.93Å; D675-T678 VanDerWaalsContact OD1-CB 3.29Å; D675-T678 WeakPolarHBondContact OD1-CB 3.48Å; D675-T678 WeakPolarHBondContact OD1-CG2 3.47Å; D675-T678 PolarHBondContact OD1-N 3.29Å; D675-T678 PolarHBondContact OD1-OG1 2.8Å; T678-S680 VanDerWaalsContact C-N 3.26Å; T678-S680 WeakPolarHBondContact OG1-CB 3.42Å; T678-S680 PolarHBondContact OG1-N 2.92Å
679G82.7Confident83.9Confident11 Ų1150 Ų5011%0.11327%0.273CS..  trans78.16-172.900000114.5D675 C681D675-G679 VanDerWaalsContact O-CA 3.29Å; D675-G679 WeakPolarHBondContact O-CA 3.06Å; D675-G679 PolarHBondContact O-N 2.87Å; G679-C681 PolarHBondContact O-N 2.89Å
680S80.9Confident83.8Confident70 Ų7051.1 Ų51.149%0.4928%0.278SS..  trans-60.7130.5176.5-171.40000110.9C674 D675 T678C674-S680 CarbonylContact C-O 3.49Å; C674-S680 WeakPolarHBondContact CA-O 3.06Å; C674-S680 WeakPolarHBondContact CB-O 3.5Å; D675-S680 PolarHBondContact N-O 3.07Å; T678-S680 VanDerWaalsContact C-N 3.26Å; T678-S680 WeakPolarHBondContact OG1-CB 3.42Å; T678-S680 PolarHBondContact OG1-N 2.92Å
681C86.4Confident83.8Confident4 Ų454.7 Ų54.73%0.02729%0.29CS..EExtended strand (participates in β ladder)trans-76.8129.4-171.2-61.60000112.8C666 G679 C683 Q690 C692C666-C681 WeakPolarHBondContact CA-SG 3.31Å; C666-C681 HydrophobicContact CB-CB 3.83Å; C666-C681 WeakPolarHBondContact CB-SG 3.43Å; C666-C681 VanDerWaalsContact SG-CA 3.59Å; C666-C681 WeakPolarHBondContact SG-CB 3.43Å; C666-C681 CovalentContact SG-SG 2.03Å; C666-C681 PolarHBondContact SG-SG 2.9Å; G679-C681 PolarHBondContact O-N 2.89Å; C681-C683 PolarHBondContact O-N 2.88Å; C681-Q690 PolarHBondContact SG-O 2.99Å; C681-C692 WeakPolarHBondContact CB-SG 3.39Å
682H84Confident83.9Confident93 Ų9354.6 Ų54.643%0.43129%0.289SS..EExtended strand (participates in β ladder)trans-85.296.9172.3-64.4-48.8000109.4A671 I672 G673 D675A671-H682 CarbonylContact C-O 3.55Å; A671-H682 WeakPolarHBondContact CA-O 3.5Å; I672-H682 PolarHBondContact N-O 3.46Å; G673-H682 PolarHBondContact O-N 3.4Å; D675-H682 WeakPolarHBondContact CA-NE2 3.02Å; D675-H682 PolarHBondContact N-NE2 3.32Å
683C86.6Confident83.5Confident2 Ų255.5 Ų55.51%0.01429%0.289CS..EExtended strand (participates in β ladder)trans-77.4141.7-176.4-530000112.8C681 Y687 C692 S703 N704C681-C683 PolarHBondContact O-N 2.88Å; C683-Y687 VanDerWaalsContact CB-O 3.24Å; C683-Y687 WeakPolarHBondContact CB-O 3.38Å; C683-C692 WeakPolarHBondContact CA-SG 3.32Å; C683-C692 HydrophobicContact CB-CB 3.78Å; C683-C692 WeakPolarHBondContact CB-SG 3.24Å; C683-C692 WeakPolarHBondContact SG-CA 3.45Å; C683-C692 WeakPolarHBondContact SG-CB 3.34Å; C683-C692 CovalentContact SG-SG 2.03Å; C683-C692 PolarHBondContact SG-SG 2.03Å; C683-S703 VanDerWaalsContact O-CB 3.25Å; C683-S703 WeakPolarHBondContact O-CB 3.41Å; C683-N704 WeakPolarHBondContact CB-OD1 3.5Å; C683-N704 PolarHBondContact SG-OD1 2.85Å
684K83Confident83.3Confident87 Ų8760 Ų6038%0.37831%0.31SS..PPolyproline II helixtrans-63.8153.6170-65.8172.7-172.7172.80109.9E669 N670 A671 I672 G686 Y687E669-K684 WeakPolarHBondContact O-CD 3.46Å; E669-K684 WeakPolarHBondContact O-CE 3.1Å; E669-K684 PolarHBondContact O-NZ 2.91Å; N670-K684 WeakPolarHBondContact O-CB 3.4Å; N670-K684 WeakPolarHBondContact O-CG 3Å; N670-K684 PolarHBondContact O-N 2.66Å; A671-K684 VanDerWaalsContact O-CE 3.26Å; A671-K684 WeakPolarHBondContact O-CE 3.02Å; I672-K684 HydrophobicContact CD1-CG 4.42Å; I672-K684 HydrophobicContact CG1-CG 3.64Å; K684-G686 PolarHBondContact O-N 2.84Å; K684-Y687 PolarHBondContact O-N 3.41Å; K684-Y687 VanDerWaalsContact O-N 3.07Å
685S86.4Confident82.9Confident56 Ų5667.2 Ų67.239%0.39234%0.335SS..THydrogen-bonded Turntrans-54135.3-177.7-58.10000112.7G702S685-G702 WeakPolarHBondContact CA-O 3.46Å
686G81.6Confident82.7Confident2 Ų265.7 Ų65.72%0.02133%0.328CS..THydrogen-bonded Turntrans88.3-1-173.700000115.1K684 R695 C696 G702 P719K684-G686 PolarHBondContact O-N 2.84Å; G686-R695 CarbonylContact O-C 3.52Å; G686-R695 VanDerWaalsContact O-CA 3.26Å; G686-R695 WeakPolarHBondContact O-CA 3.5Å; G686-C696 VanDerWaalsContact CA-SG 3.6Å; G686-C696 PolarHBondContact O-N 2.71Å; G686-G702 PolarHBondContact N-O 3.36Å; G686-P719 VanDerWaalsContact CA-O 3.24Å; G686-P719 WeakPolarHBondContact CA-O 3.4Å; G686-P719 PolarHBondContact N-O 2.86Å
687Y86.7Confident82.2Confident68 Ų6870.3 Ų70.327%0.26735%0.345SS..EExtended strand (participates in β ladder)trans-124.1149.6177.1-63-89.4000113.3N670 C683 K684 M694 R695 N704N670-Y687 HydrophobicContact CB-CD1 4.31Å; N670-Y687 HydrophobicContact CB-CG 4.29Å; C683-Y687 VanDerWaalsContact CB-O 3.24Å; C683-Y687 WeakPolarHBondContact CB-O 3.38Å; K684-Y687 PolarHBondContact O-N 3.41Å; K684-Y687 VanDerWaalsContact O-N 3.07Å; Y687-M694 CarbonylContact C-O 3.55Å; Y687-M694 WeakPolarHBondContact CA-O 2.99Å; Y687-R695 HydrophobicContact CD1-CG 3.91Å; Y687-R695 HydrophobicContact CE1-CG 3.54Å; Y687-N704 VanDerWaalsContact O-CA 3.31Å; Y687-N704 WeakPolarHBondContact O-CA 3.27Å; Y687-N704 PolarHBondContact O-N 2.8Å
688Y85.3Confident81.8Confident60 Ų6069.9 Ų69.924%0.23536%0.355CS..EExtended strand (participates in β ladder)trans-150.4-175.4176.578.3-71.8000113.5K693 M694 R695 Q697 C705Y688-K693 PolarHBondContact O-N 3.26Å; Y688-M694 HydrophobicContact CD1-CB 3.64Å; Y688-M694 HydrophobicContact CE1-CB 3.37Å; Y688-M694 HydrophobicContact CE1-CG 4.43Å; Y688-M694 HydrophobicContact CE2-CB 4.3Å; Y688-M694 HydrophobicContact CG-CB 4.22Å; Y688-M694 PolarHBondContact N-O 3.08Å; Y688-M694 PolarHBondContact O-N 3.16Å; Y688-M694 VanDerWaalsContact O-N 3.15Å; Y688-R695 VanDerWaalsContact CE1-O 3.31Å; Y688-R695 WeakPolarHBondContact CE1-O 3.05Å; Y688-Q697 PolarHBondContact OH-NE2 3.37Å; Y688-C705 VanDerWaalsContact CB-SG 3.55Å; Y688-C705 WeakPolarHBondContact CD1-SG 3.31Å
689G76.7Confident81.4Confident31 Ų3166.5 Ų66.532%0.3234%0.338SS..SBendtrans88.4160.1179.200000112Y691 C692G689-Y691 PolarHBondContact O-N 3.46Å; G689-C692 PolarHBondContact O-N 3.15Å
690Q75.5Confident81.4Confident142 Ų14269.8 Ų69.866%0.66435%0.35SS*.THydrogen-bonded Turntrans-47.9-27.9-169.1-167.2179.623.400115.6C681C681-Q690 PolarHBondContact SG-O 2.99Å
691Y84.1Confident81.5Confident102 Ų10269.6 Ų69.640%0.434%0.339SS..THydrogen-bonded Turntrans-12011.4-177.5-49-56.3000114.2K665 Y667 G689 K693K665-Y691 HydrophobicContact CB-CD1 3.97Å; K665-Y691 HydrophobicContact CB-CE1 3.89Å; K665-Y691 WeakPolarHBondContact O-CD1 3.44Å; Y667-Y691 PolarHBondContact N-O 3.39Å; G689-Y691 PolarHBondContact O-N 3.46Å; Y691-K693 PolarHBondContact O-N 3.06Å
692C86.7Confident81.4Confident0 Ų069.7 Ų69.70%034%0.34CS..SBendtrans57.337.7-173.3-54.40000115.2N670 A671 C681 C683 G689N670-C692 HydrophobicContact CB-CB 3.95Å; N670-C692 WeakPolarHBondContact CB-O 3.46Å; N670-C692 PolarHBondContact ND2-O 2.92Å; A671-C692 HydrophobicContact CB-CB 4.31Å; C681-C692 WeakPolarHBondContact CB-SG 3.39Å; C683-C692 WeakPolarHBondContact CA-SG 3.32Å; C683-C692 HydrophobicContact CB-CB 3.78Å; C683-C692 WeakPolarHBondContact CB-SG 3.24Å; C683-C692 WeakPolarHBondContact SG-CA 3.45Å; C683-C692 WeakPolarHBondContact SG-CB 3.34Å; C683-C692 CovalentContact SG-SG 2.03Å; C683-C692 PolarHBondContact SG-SG 2.03Å; G689-C692 PolarHBondContact O-N 3.15Å
693K78Confident81.1Confident132 Ų13267.3 Ų67.357%0.57433%0.334SS*.  trans-96.6-22.8-177.3-167.2169.6-176.2164.40114Y667 Y688 Y691Y667-K693 HydrophobicContact CD2-CB 4.36Å; Y667-K693 HydrophobicContact CD2-CD 4.43Å; Y667-K693 HydrophobicContact CE2-CB 4.5Å; Y667-K693 HydrophobicContact CE2-CD 3.75Å; Y667-K693 HydrophobicContact CE2-CG 4.27Å; Y667-K693 PolarHBondContact OH-NZ 3.21Å; Y688-K693 PolarHBondContact O-N 3.26Å; Y691-K693 PolarHBondContact O-N 3.06Å
694M80.8Confident80.7Confident98 Ų9870.3 Ų70.348%0.48335%0.35SS..EExtended strand (participates in β ladder)trans-92.5140.5-175.5-58-63.8-79.200110.5Y687 Y688Y687-M694 CarbonylContact C-O 3.55Å; Y687-M694 WeakPolarHBondContact CA-O 2.99Å; Y688-M694 HydrophobicContact CD1-CB 3.64Å; Y688-M694 HydrophobicContact CE1-CB 3.37Å; Y688-M694 HydrophobicContact CE1-CG 4.43Å; Y688-M694 HydrophobicContact CE2-CB 4.3Å; Y688-M694 HydrophobicContact CG-CB 4.22Å; Y688-M694 PolarHBondContact N-O 3.08Å; Y688-M694 PolarHBondContact O-N 3.16Å; Y688-M694 VanDerWaalsContact O-N 3.15Å
695R79.8Confident80.6Confident168 Ų16866.8 Ų66.863%0.63434%0.336SS*.EExtended strand (participates in β ladder)trans-88.6141.9168.3-73.9-178.864-145.2-2110.5G686 Y687 Y688G686-R695 CarbonylContact O-C 3.52Å; G686-R695 VanDerWaalsContact O-CA 3.26Å; G686-R695 WeakPolarHBondContact O-CA 3.5Å; Y687-R695 HydrophobicContact CD1-CG 3.91Å; Y687-R695 HydrophobicContact CE1-CG 3.54Å; Y688-R695 VanDerWaalsContact CE1-O 3.31Å; Y688-R695 WeakPolarHBondContact CE1-O 3.05Å
696C82Confident80.2Confident15 Ų1570.6 Ų70.610%0.10135%0.348CS..PPolyproline II helixtrans-50.4139.8-176.1-620000113.5G686 F700 C705 P719G686-C696 VanDerWaalsContact CA-SG 3.6Å; G686-C696 PolarHBondContact O-N 2.71Å; C696-F700 WeakPolarHBondContact CB-O 3.23Å; C696-C705 WeakPolarHBondContact CA-SG 3.48Å; C696-C705 HydrophobicContact CB-CB 3.78Å; C696-C705 WeakPolarHBondContact CB-SG 3.36Å; C696-C705 VanDerWaalsContact SG-CA 3.55Å; C696-C705 WeakPolarHBondContact SG-CB 3.49Å; C696-C705 CovalentContact SG-SG 2.02Å; C696-C705 PolarHBondContact SG-SG 3.1Å; C696-P719 HydrophobicContact CB-CB 3.72Å
697Q73.3Confident80.2Confident126 Ų12673.3 Ų73.359%0.58936%0.362SS*.PPolyproline II helixtrans-74.6152.6172.4-59.4-155.828.700110.6Y688 G699 F700Y688-Q697 PolarHBondContact OH-NE2 3.37Å; Q697-G699 PolarHBondContact O-N 3.45Å; Q697-F700 PolarHBondContact O-N 3.36Å
698S73.1Confident79.7Confident108 Ų10877 Ų7776%0.75538%0.382SS*.THydrogen-bonded Turntrans-54.7131.7-179.2-54.90000111.5
699G75.6Confident79.1Confident21 Ų2174.8 Ų74.822%0.21638%0.375CS..THydrogen-bonded Turntrans97.5-1.4-174.900000114.6Q697 C709Q697-G699 PolarHBondContact O-N 3.45Å; G699-C709 WeakPolarHBondContact O-CB 3.4Å; G699-C709 PolarHBondContact O-N 3.21Å; G699-C709 PolarHBondContact O-SG 3.21Å
700F82.8Confident78.8Confident80 Ų8078.3 Ų78.335%0.35140%0.401SS..EExtended strand (participates in β ladder)trans-135.4145.3176.6-64.1-90.6000112.3C696 Q697 C705 N707 Q708C696-F700 WeakPolarHBondContact CB-O 3.23Å; Q697-F700 PolarHBondContact O-N 3.36Å; F700-C705 HydrophobicContact CB-CB 3.87Å; F700-N707 CarbonylContact C-O 3.36Å; F700-N707 WeakPolarHBondContact CA-O 3.48Å; F700-Q708 HydrophobicContact CD1-CB 3.96Å; F700-Q708 HydrophobicContact CD1-CG 4.2Å; F700-Q708 HydrophobicContact CE1-CB 3.72Å; F700-Q708 HydrophobicContact CE1-CG 3.74Å; F700-Q708 HydrophobicContact CZ-CG 4.07Å
701Y83.9Confident78.3Confident67 Ų6773.1 Ų73.126%0.26338%0.38SS..EExtended strand (participates in β ladder)trans-143.5172.5-176.879.7-80.4000114.2C705 N707 C709 P719 G722Y701-C705 CarbonylContact O-C 3.56Å; Y701-C705 WeakPolarHBondContact O-CA 3.41Å; Y701-N707 HydrophobicContact CD1-CB 3.5Å; Y701-N707 VanDerWaalsContact CD1-CB 3.5Å; Y701-N707 VanDerWaalsContact CD1-O 3.23Å; Y701-N707 WeakPolarHBondContact CD1-O 3.41Å; Y701-N707 HydrophobicContact CD2-CB 4.24Å; Y701-N707 HydrophobicContact CE1-CB 3.28Å; Y701-N707 HydrophobicContact CE2-CB 4.05Å; Y701-N707 WeakPolarHBondContact CE2-ND2 3.4Å; Y701-N707 HydrophobicContact CG-CB 4.01Å; Y701-N707 PolarHBondContact N-O 3.46Å; Y701-N707 PolarHBondContact O-N 3.38Å; Y701-C709 HydrophobicContact CD1-CB 4.48Å; Y701-C709 WeakPolarHBondContact CD1-SG 3.07Å; Y701-P719 VanDerWaalsContact CA-O 3.25Å; Y701-P719 WeakPolarHBondContact CA-O 3.05Å; Y701-P719 WeakPolarHBondContact CB-O 3.47Å; Y701-G722 VanDerWaalsContact CD2-N 3.3Å
702G82.6Confident77.2Confident6 Ų674.5 Ų74.56%0.06239%0.39CS..SBendtrans85.8-170.3177.400000113.7S685 G686 C705 P719S685-G702 WeakPolarHBondContact CA-O 3.46Å; G686-G702 PolarHBondContact N-O 3.36Å; G702-C705 PolarHBondContact O-N 2.04Å; G702-P719 PolarHBondContact N-O 3.21Å; G702-P719 VanDerWaalsContact N-O 3.11Å
703S79.8Confident75.7Confident43 Ų4381.2 Ų81.230%0.30143%0.431SS..G310 helixtrans-64.2131.1175.149.50000110.4C683 C705 Q706C683-S703 VanDerWaalsContact O-CB 3.25Å; C683-S703 WeakPolarHBondContact O-CB 3.41Å; S703-C705 PolarHBondContact O-N 3.28Å; S703-Q706 WeakPolarHBondContact O-CG 3.32Å; S703-Q706 PolarHBondContact O-N 3.25Å; S703-Q706 PolarHBondContact O-OE1 3.35Å
704N77.4Confident74.8Confident64 Ų6477.2 Ų77.234%0.34243%0.427SS..G310 helixtrans54.915.3-174.2-77.3-31.8000115C683 Y687 Q706C683-N704 WeakPolarHBondContact CB-OD1 3.5Å; C683-N704 PolarHBondContact SG-OD1 2.85Å; Y687-N704 VanDerWaalsContact O-CA 3.31Å; Y687-N704 WeakPolarHBondContact O-CA 3.27Å; Y687-N704 PolarHBondContact O-N 2.8Å; N704-Q706 PolarHBondContact O-N 2.84Å
705C80.6Confident73.8Confident14 Ų1473.7 Ų73.710%0.09541%0.411CS..G310 helixtrans5925.6-178.9-38.40000113.9Y688 C696 F700 Y701 G702 S703 N707Y688-C705 VanDerWaalsContact CB-SG 3.55Å; Y688-C705 WeakPolarHBondContact CD1-SG 3.31Å; C696-C705 WeakPolarHBondContact CA-SG 3.48Å; C696-C705 HydrophobicContact CB-CB 3.78Å; C696-C705 WeakPolarHBondContact CB-SG 3.36Å; C696-C705 VanDerWaalsContact SG-CA 3.55Å; C696-C705 WeakPolarHBondContact SG-CB 3.49Å; C696-C705 CovalentContact SG-SG 2.02Å; C696-C705 PolarHBondContact SG-SG 3.1Å; F700-C705 HydrophobicContact CB-CB 3.87Å; Y701-C705 CarbonylContact O-C 3.56Å; Y701-C705 WeakPolarHBondContact O-CA 3.41Å; G702-C705 PolarHBondContact O-N 2.04Å; S703-C705 PolarHBondContact O-N 3.28Å; C705-N707 PolarHBondContact O-N 3.24Å
706Q78.9Confident72.7Confident135 Ų13567 Ų6763%0.63139%0.391SS*.  trans-66.8-21.3-172.672.1-163.71800114S703 N704S703-Q706 WeakPolarHBondContact O-CG 3.32Å; S703-Q706 PolarHBondContact O-N 3.25Å; S703-Q706 PolarHBondContact O-OE1 3.35Å; N704-Q706 PolarHBondContact O-N 2.84Å
707N81.4Confident72.3Confident60 Ų6066.9 Ų66.932%0.32139%0.39SS..EExtended strand (participates in β ladder)trans-92.1114.4179.1-58.7-10.5000109.2F700 Y701 C705F700-N707 CarbonylContact C-O 3.36Å; F700-N707 WeakPolarHBondContact CA-O 3.48Å; Y701-N707 HydrophobicContact CD1-CB 3.5Å; Y701-N707 VanDerWaalsContact CD1-CB 3.5Å; Y701-N707 VanDerWaalsContact CD1-O 3.23Å; Y701-N707 WeakPolarHBondContact CD1-O 3.41Å; Y701-N707 HydrophobicContact CD2-CB 4.24Å; Y701-N707 HydrophobicContact CE1-CB 3.28Å; Y701-N707 HydrophobicContact CE2-CB 4.05Å; Y701-N707 WeakPolarHBondContact CE2-ND2 3.4Å; Y701-N707 HydrophobicContact CG-CB 4.01Å; Y701-N707 PolarHBondContact N-O 3.46Å; Y701-N707 PolarHBondContact O-N 3.38Å; C705-N707 PolarHBondContact O-N 3.24Å
708Q75.3Confident72.1Confident145 Ų14563.6 Ų63.668%0.67838%0.377SS*.EExtended strand (participates in β ladder)trans-71.1137.4167.3-169.1170.1-22.600109.7F700 A710F700-Q708 HydrophobicContact CD1-CB 3.96Å; F700-Q708 HydrophobicContact CD1-CG 4.2Å; F700-Q708 HydrophobicContact CE1-CB 3.72Å; F700-Q708 HydrophobicContact CE1-CG 3.74Å; F700-Q708 HydrophobicContact CZ-CG 4.07Å; Q708-A710 PolarHBondContact O-N 2.75Å
709C72.5Confident72Confident13 Ų1359.5 Ų59.59%0.08835%0.348CS..  trans-79120.7-176.6-59.70000111G699 Y701 C711 C717G699-C709 WeakPolarHBondContact O-CB 3.4Å; G699-C709 PolarHBondContact O-N 3.21Å; G699-C709 PolarHBondContact O-SG 3.21Å; Y701-C709 HydrophobicContact CD1-CB 4.48Å; Y701-C709 WeakPolarHBondContact CD1-SG 3.07Å; C709-C711 VanDerWaalsContact CB-SG 3.54Å; C709-C711 PolarHBondContact O-N 3.13Å; C709-C717 HydrophobicContact CB-CB 3.54Å; C709-C717 WeakPolarHBondContact CB-SG 3.38Å; C709-C717 WeakPolarHBondContact SG-CB 3.21Å; C709-C717 CovalentContact SG-SG 2.02Å; C709-C717 PolarHBondContact SG-SG 2.8Å
710A71.6Confident72Confident106 Ų10662.1 Ų62.188%0.87636%0.36SS*.  trans-77.166.3175.100000111.2Q708 C724Q708-A710 PolarHBondContact O-N 2.75Å; A710-C724 VanDerWaalsContact C-SG 3.57Å; A710-C724 PolarHBondContact O-SG 2.03Å
711C63.7Low71.9Confident32 Ų3262.1 Ų62.122%0.21637%0.366CS..  trans-110151.6177.3-39.40000111.4C709 V715 C724C709-C711 VanDerWaalsContact CB-SG 3.54Å; C709-C711 PolarHBondContact O-N 3.13Å; C711-V715 HydrophobicContact CB-CB 3.64Å; C711-V715 HydrophobicContact CB-CG1 3.59Å; C711-C724 WeakPolarHBondContact CA-SG 3.45Å; C711-C724 HydrophobicContact CB-CB 3.65Å; C711-C724 WeakPolarHBondContact CB-SG 3.28Å; C711-C724 PolarHBondContact N-SG 3.17Å; C711-C724 WeakPolarHBondContact SG-CB 3.34Å; C711-C724 CovalentContact SG-SG 2.03Å; C711-C724 PolarHBondContact SG-SG 2.96Å
712E62.1Low71.2Confident131 Ų13159.4 Ų59.461%0.61236%0.359SS*.  trans-63.8157.2172.1-64.7-171.9161.800112.3G714 V715E712-G714 PolarHBondContact O-N 2.7Å; E712-V715 HydrophobicContact CB-CG2 4.41Å; E712-V715 WeakPolarHBondContact O-CB 3.39Å; E712-V715 PolarHBondContact O-N 2.98Å
713V55.6Low70.6Confident142 Ų14264.8 Ų64.886%0.86139%0.385SS*.THydrogen-bonded Turntrans-65.997.5-166.6-176.30000112.1
714G57.2Low69.8Low47 Ų4765.1 Ų65.149%0.48539%0.387SS..THydrogen-bonded Turntrans129.1-13.2-177.600000113.8E712E712-G714 PolarHBondContact O-N 2.7Å
715V60.6Low68.5Low24 Ų2467.4 Ų67.415%0.14540%0.396CS..  trans-85.9130.7-179.3174.50000111C711 E712 C724 E725 P726C711-V715 HydrophobicContact CB-CB 3.64Å; C711-V715 HydrophobicContact CB-CG1 3.59Å; E712-V715 HydrophobicContact CB-CG2 4.41Å; E712-V715 WeakPolarHBondContact O-CB 3.39Å; E712-V715 PolarHBondContact O-N 2.98Å; V715-C724 HydrophobicContact CG1-CB 3.94Å; V715-E725 WeakPolarHBondContact CG1-O 3.23Å; V715-P726 HydrophobicContact CG1-CG 4.48Å; V715-P726 HydrophobicContact CG2-CB 4.09Å; V715-P726 HydrophobicContact CG2-CG 3.95Å
716A56.5Low67Low28 Ų2870 Ų7023%0.23141%0.413CS..  trans-113.5108.3-175.700000111.5K727A716-K727 HydrophobicContact CB-CB 4.48Å
717C72.8Confident65.6Low12 Ų1267.7 Ų67.78%0.08140%0.401CS..  trans-62.3159.1-179.953.60000115C709 L723C709-C717 HydrophobicContact CB-CB 3.54Å; C709-C717 WeakPolarHBondContact CB-SG 3.38Å; C709-C717 WeakPolarHBondContact SG-CB 3.21Å; C709-C717 CovalentContact SG-SG 2.02Å; C709-C717 PolarHBondContact SG-SG 2.8Å; C717-L723 VanDerWaalsContact CA-O 3.26Å; C717-L723 WeakPolarHBondContact CA-O 3.4Å
718D69.3Low64.6Low57 Ų5765 Ų6531%0.30539%0.387SS..  trans-68.9128.3162.3-178.2-84.1000111.1V720 T721 G722 L723D718-V720 VanDerWaalsContact C-N 3.28Å; D718-V720 PolarHBondContact O-N 3.18Å; D718-V720 WeakPolarHBondContact OD1-CA 3.44Å; D718-V720 WeakPolarHBondContact OD1-CB 3.48Å; D718-V720 PolarHBondContact OD1-N 3.26Å; D718-T721 WeakPolarHBondContact CB-OG1 3.02Å; D718-T721 PolarHBondContact OD1-N 3.43Å; D718-T721 PolarHBondContact OD1-OG1 2.99Å; D718-T721 VanDerWaalsContact OD1-OG1 3.12Å; D718-G722 VanDerWaalsContact O-CA 3.31Å; D718-G722 WeakPolarHBondContact O-CA 3.49Å; D718-G722 PolarHBondContact O-N 3.04Å; D718-L723 PolarHBondContact N-O 2.83Å
719P71.4Confident63.9Low23 Ų2363.6 Ų63.615%0.14938%0.378CS..THydrogen-bonded Turntrans-72.8-13.6-174.728.3-35.3000114.6G686 C696 Y701 G702G686-P719 VanDerWaalsContact CA-O 3.24Å; G686-P719 WeakPolarHBondContact CA-O 3.4Å; G686-P719 PolarHBondContact N-O 2.86Å; C696-P719 HydrophobicContact CB-CB 3.72Å; Y701-P719 VanDerWaalsContact CA-O 3.25Å; Y701-P719 WeakPolarHBondContact CA-O 3.05Å; Y701-P719 WeakPolarHBondContact CB-O 3.47Å; G702-P719 PolarHBondContact N-O 3.21Å; G702-P719 VanDerWaalsContact N-O 3.11Å
720V76Confident63.8Low76 Ų7665.9 Ų65.946%0.46139%0.393SS..THydrogen-bonded Turntrans-93.4-43.9178.6-174.30000110.4D718D718-V720 VanDerWaalsContact C-N 3.28Å; D718-V720 PolarHBondContact O-N 3.18Å; D718-V720 WeakPolarHBondContact OD1-CA 3.44Å; D718-V720 WeakPolarHBondContact OD1-CB 3.48Å; D718-V720 PolarHBondContact OD1-N 3.26Å
721T79.7Confident63.9Low79 Ų7960.9 Ų60.949%0.48535%0.352SS..THydrogen-bonded Turntrans-106.4-18.7-17161.60000115.1D718 L723D718-T721 WeakPolarHBondContact CB-OG1 3.02Å; D718-T721 PolarHBondContact OD1-N 3.43Å; D718-T721 PolarHBondContact OD1-OG1 2.99Å; D718-T721 VanDerWaalsContact OD1-OG1 3.12Å; T721-L723 VanDerWaalsContact C-N 3.29Å; T721-L723 PolarHBondContact O-N 3.03Å
722G71.2Confident64.4Low11 Ų1163.3 Ų63.311%0.11336%0.357CS..  trans80.60.1-177.200000115.3Y701 D718 C724Y701-G722 VanDerWaalsContact CD2-N 3.3Å; D718-G722 VanDerWaalsContact O-CA 3.31Å; D718-G722 WeakPolarHBondContact O-CA 3.49Å; D718-G722 PolarHBondContact O-N 3.04Å; G722-C724 PolarHBondContact O-N 2.83Å; G722-C724 VanDerWaalsContact O-N 3.14Å
723L68.8Low65Low118 Ų11859 Ų5962%0.61834%0.339SS*.  trans-61.5114.8-177.8-74.4170.5000111.9C717 D718 T721 E725C717-L723 VanDerWaalsContact CA-O 3.26Å; C717-L723 WeakPolarHBondContact CA-O 3.4Å; D718-L723 PolarHBondContact N-O 2.83Å; T721-L723 VanDerWaalsContact C-N 3.29Å; T721-L723 PolarHBondContact O-N 3.03Å; L723-E725 PolarHBondContact O-N 3.21Å; L723-E725 VanDerWaalsContact O-N 3.12Å
724C62.8Low65.6Low50 Ų5053.2 Ų53.234%0.33831%0.309SS..  trans-80.277.6-178.9-69.80000112.7A710 C711 V715 G722A710-C724 VanDerWaalsContact C-SG 3.57Å; A710-C724 PolarHBondContact O-SG 2.03Å; C711-C724 WeakPolarHBondContact CA-SG 3.45Å; C711-C724 HydrophobicContact CB-CB 3.65Å; C711-C724 WeakPolarHBondContact CB-SG 3.28Å; C711-C724 PolarHBondContact N-SG 3.17Å; C711-C724 WeakPolarHBondContact SG-CB 3.34Å; C711-C724 CovalentContact SG-SG 2.03Å; C711-C724 PolarHBondContact SG-SG 2.96Å; V715-C724 HydrophobicContact CG1-CB 3.94Å; G722-C724 PolarHBondContact O-N 2.83Å; G722-C724 VanDerWaalsContact O-N 3.14Å
725E50.3Low65.7Low113 Ų11357.8 Ų57.853%0.52832%0.321SS..  trans-88.4129.2167.1-66.9-177.2140.600110.8V715 L723 K727V715-E725 WeakPolarHBondContact CG1-O 3.23Å; L723-E725 PolarHBondContact O-N 3.21Å; L723-E725 VanDerWaalsContact O-N 3.12Å; E725-K727 PolarHBondContact O-N 3.32Å; E725-K727 WeakPolarHBondContact OE2-CE 3.38Å; E725-K727 IonicContact OE2-NZ 3.19Å; E725-K727 PolarHBondContact OE2-NZ 3.04Å
726P49.5Very low65.7Low69 Ų6960.3 Ų60.345%0.44833%0.334SS..  trans-54132.3170.2-25.233.9000110.2V715 N749V715-P726 HydrophobicContact CG1-CG 4.48Å; V715-P726 HydrophobicContact CG2-CB 4.09Å; V715-P726 HydrophobicContact CG2-CG 3.95Å; P726-N749 PolarHBondContact O-ND2 3.06Å; P726-N749 PolarHBondContact O-OD1 2.84Å
727K49.6Very low66.1Low86 Ų8659.7 Ų59.737%0.37433%0.328SS..  trans-13860.4179.6-74.3174.3-178.61470109.4A716 E725 K729 V748 N749A716-K727 HydrophobicContact CB-CB 4.48Å; E725-K727 PolarHBondContact O-N 3.32Å; E725-K727 WeakPolarHBondContact OE2-CE 3.38Å; E725-K727 IonicContact OE2-NZ 3.19Å; E725-K727 PolarHBondContact OE2-NZ 3.04Å; K727-K729 PolarHBondContact O-N 2.78Å; K727-V748 HydrophobicContact CB-CG1 4.22Å; K727-V748 HydrophobicContact CG-CG1 4.34Å; K727-N749 WeakPolarHBondContact CA-OD1 3.38Å
728C60.8Low66Low4 Ų466.3 Ų66.33%0.02736%0.355CS..  trans-55.3134.2174.7-59.80000110Y732 C737 N749C728-Y732 WeakPolarHBondContact CB-O 3.37Å; C728-C737 WeakPolarHBondContact CA-SG 3.48Å; C728-C737 HydrophobicContact CB-CB 3.66Å; C728-C737 WeakPolarHBondContact CB-SG 3.24Å; C728-C737 WeakPolarHBondContact SG-CA 3.24Å; C728-C737 WeakPolarHBondContact SG-CB 3.35Å; C728-C737 CovalentContact SG-SG 2.04Å; C728-C737 PolarHBondContact SG-SG 2.96Å; C728-N749 WeakPolarHBondContact CB-OD1 3.4Å; C728-N749 PolarHBondContact N-OD1 3.16Å
729K60.7Low66.3Low115 Ų11569.1 Ų69.150%0.537%0.367SS..  trans-43.5139173.443.4159.8178.51620110.5K727 G731 Y732K727-K729 PolarHBondContact O-N 2.78Å; K729-G731 PolarHBondContact O-N 3.49Å; K729-Y732 HydrophobicContact CD-CD2 3.48Å; K729-Y732 VanDerWaalsContact CD-CD2 3.48Å; K729-Y732 HydrophobicContact CD-CE2 3.71Å; K729-Y732 HydrophobicContact CD-CG 4.14Å; K729-Y732 HydrophobicContact CG-CD2 3.68Å; K729-Y732 HydrophobicContact CG-CE2 4.4Å; K729-Y732 HydrophobicContact CG-CG 4.16Å; K729-Y732 PolarHBondContact O-N 3.03Å; K729-Y732 VanDerWaalsContact O-N 3.08Å
730P70.6Confident66.1Low60 Ų6072.5 Ų72.539%0.3939%0.388SS..THydrogen-bonded Turntrans-50.3129.3-176.7-27.933.8000112.3G747 V748 A765P730-G747 WeakPolarHBondContact CA-O 3.37Å; P730-V748 HydrophobicContact CG-CG2 3.95Å; P730-A765 HydrophobicContact CB-CB 4.13Å; P730-A765 WeakPolarHBondContact CB-O 3.41Å; P730-A765 VanDerWaalsContact O-CB 3.32Å; P730-A765 WeakPolarHBondContact O-CB 3.41Å
731G73.2Confident66.2Low2 Ų269.5 Ų69.52%0.02137%0.371CS..THydrogen-bonded Turntrans97.42.1-176.400000115.8K729 C741 G747 P764K729-G731 PolarHBondContact O-N 3.49Å; G731-C741 WeakPolarHBondContact CA-SG 3Å; G731-C741 PolarHBondContact O-N 2.73Å; G731-G747 PolarHBondContact N-O 2.91Å; G731-G747 VanDerWaalsContact N-O 3.14Å; G731-P764 WeakPolarHBondContact CA-O 3.23Å; G731-P764 PolarHBondContact N-O 3.13Å
732Y72.9Confident66.1Low83 Ų8369 Ų6933%0.32537%0.368SS..EExtended strand (participates in β ladder)trans-133157.2178.4-61.7-96.5000112.7C728 K729 C737 Q739 N749C728-Y732 WeakPolarHBondContact CB-O 3.37Å; K729-Y732 HydrophobicContact CD-CD2 3.48Å; K729-Y732 VanDerWaalsContact CD-CD2 3.48Å; K729-Y732 HydrophobicContact CD-CE2 3.71Å; K729-Y732 HydrophobicContact CD-CG 4.14Å; K729-Y732 HydrophobicContact CG-CD2 3.68Å; K729-Y732 HydrophobicContact CG-CE2 4.4Å; K729-Y732 HydrophobicContact CG-CG 4.16Å; K729-Y732 PolarHBondContact O-N 3.03Å; K729-Y732 VanDerWaalsContact O-N 3.08Å; Y732-C737 WeakPolarHBondContact CB-O 3.47Å; Y732-Q739 CarbonylContact C-O 3.59Å; Y732-Q739 VanDerWaalsContact CA-O 3.23Å; Y732-Q739 WeakPolarHBondContact CA-O 3Å; Y732-N749 WeakPolarHBondContact O-CA 3.35Å
733T75.5Confident66Low39 Ų3974.5 Ų74.524%0.23940%0.4CS..EExtended strand (participates in β ladder)trans-153.8-167.1179.8-169.90000109.8C737 K738 Q739T733-C737 CarbonylContact O-C 3.56Å; T733-C737 WeakPolarHBondContact O-CA 3.28Å; T733-K738 PolarHBondContact O-N 2.93Å; T733-Q739 HydrophobicContact CG2-CB 4.22Å; T733-Q739 PolarHBondContact N-O 3.28Å; T733-Q739 WeakPolarHBondContact O-CB 3.4Å; T733-Q739 PolarHBondContact O-N 3.36Å
734G67.4Low66.1Low21 Ų2171.8 Ų71.822%0.21639%0.386CS..SBendtrans81.6161.3-171.200000112.3D736 C737G734-D736 VanDerWaalsContact C-N 3.29Å; G734-D736 PolarHBondContact O-N 3.46Å; G734-C737 PolarHBondContact O-N 3.15Å
735L60.5Low67Low143 Ų14374 Ų7475%0.74939%0.387SS*.THydrogen-bonded Turntrans-58.2-39.6-174-64.7169.9000112.6
736D59.6Low68.5Low78 Ų7871.1 Ų71.142%0.41737%0.372SS..THydrogen-bonded Turntrans-92.710.3177.769.4-39.5000113.6G734 K738G734-D736 VanDerWaalsContact C-N 3.29Å; G734-D736 PolarHBondContact O-N 3.46Å; D736-K738 PolarHBondContact O-N 2.57Å; D736-K738 VanDerWaalsContact O-N 3.11Å; D736-K738 WeakPolarHBondContact OD2-CD 3.44Å; D736-K738 WeakPolarHBondContact OD2-CE 3.03Å; D736-K738 WeakPolarHBondContact OD2-CG 3.35Å; D736-K738 IonicContact OD2-NZ 2.7Å; D736-K738 PolarHBondContact OD2-NZ 3.19Å
737C66.2Low69.5Low15 Ų1568.3 Ų68.310%0.10136%0.356CS..SBendtrans52.327.3-178.6-66.70000115.5C728 Y732 T733 G734C728-C737 WeakPolarHBondContact CA-SG 3.48Å; C728-C737 HydrophobicContact CB-CB 3.66Å; C728-C737 WeakPolarHBondContact CB-SG 3.24Å; C728-C737 WeakPolarHBondContact SG-CA 3.24Å; C728-C737 WeakPolarHBondContact SG-CB 3.35Å; C728-C737 CovalentContact SG-SG 2.04Å; C728-C737 PolarHBondContact SG-SG 2.96Å; Y732-C737 WeakPolarHBondContact CB-O 3.47Å; T733-C737 CarbonylContact O-C 3.56Å; T733-C737 WeakPolarHBondContact O-CA 3.28Å; G734-C737 PolarHBondContact O-N 3.15Å
738K69.8Low70.5Confident151 Ų15167.4 Ų67.466%0.65736%0.358SS*.  trans-103.1-18.6177.4-66.6-174.9-156.51450114.6T733 D736T733-K738 PolarHBondContact O-N 2.93Å; D736-K738 PolarHBondContact O-N 2.57Å; D736-K738 VanDerWaalsContact O-N 3.11Å; D736-K738 WeakPolarHBondContact OD2-CD 3.44Å; D736-K738 WeakPolarHBondContact OD2-CE 3.03Å; D736-K738 WeakPolarHBondContact OD2-CG 3.35Å; D736-K738 IonicContact OD2-NZ 2.7Å; D736-K738 PolarHBondContact OD2-NZ 3.19Å
739Q75.2Confident70.8Confident116 Ų11669.8 Ų69.854%0.54237%0.37SS..EExtended strand (participates in β ladder)trans-68.6129176.7-60.1-176-7.300108.8Y732 T733Y732-Q739 CarbonylContact C-O 3.59Å; Y732-Q739 VanDerWaalsContact CA-O 3.23Å; Y732-Q739 WeakPolarHBondContact CA-O 3Å; T733-Q739 HydrophobicContact CG2-CB 4.22Å; T733-Q739 PolarHBondContact N-O 3.28Å; T733-Q739 WeakPolarHBondContact O-CB 3.4Å; T733-Q739 PolarHBondContact O-N 3.36Å
740P68.7Low71.5Confident93 Ų9364.5 Ų64.560%0.60435%0.348SS*.EExtended strand (participates in β ladder)trans-67.2158.4172.830-34.8000110.2
741C78.4Confident71.7Confident14 Ų1465.2 Ų65.210%0.09536%0.358CS..PPolyproline II helixtrans-60.4144.6175.4-69.30000112.9G731 R745 C750 P764G731-C741 WeakPolarHBondContact CA-SG 3Å; G731-C741 PolarHBondContact O-N 2.73Å; C741-R745 WeakPolarHBondContact CB-O 3.18Å; C741-C750 WeakPolarHBondContact CA-SG 3.27Å; C741-C750 HydrophobicContact CB-CB 3.75Å; C741-C750 WeakPolarHBondContact CB-SG 3.03Å; C741-C750 VanDerWaalsContact SG-CA 3.55Å; C741-C750 WeakPolarHBondContact SG-CB 3.24Å; C741-C750 CovalentContact SG-SG 2.02Å; C741-C750 PolarHBondContact SG-SG 3.32Å; C741-P764 HydrophobicContact CB-CB 3.81Å
742P76.2Confident71.9Confident67 Ų6771 Ų7144%0.43538%0.383SS..PPolyproline II helixtrans-52.2146160.9-24.334.6000110.9D744 R745P742-D744 PolarHBondContact O-N 2.02Å; P742-R745 PolarHBondContact O-N 2.58Å
743T68.8Low72.1Confident128 Ų12873.8 Ų73.879%0.78540%0.397SS*.THydrogen-bonded Turntrans-62.6-16.3-172.747.60000114.6C762T743-C762 WeakPolarHBondContact O-CB 3.47Å
744D71Confident72Confident60 Ų6072.7 Ų72.732%0.32139%0.39SS..THydrogen-bonded Turntrans-90.44.1174.784.3-46.4000114P742 K753 C754P742-D744 PolarHBondContact O-N 2.02Å; D744-K753 WeakPolarHBondContact O-CG 3.34Å; D744-K753 VanDerWaalsContact OD2-CE 3.23Å; D744-K753 WeakPolarHBondContact OD2-CE 3.17Å; D744-K753 IonicContact OD2-NZ 2.85Å; D744-C754 WeakPolarHBondContact O-CB 3.48Å; D744-C754 PolarHBondContact O-N 2.04Å
745R81.7Confident72.5Confident96 Ų9678.1 Ų78.136%0.36242%0.419SS..EExtended strand (participates in β ladder)trans-142.1154.4-167.4-78.3167.3178.2-84.41.5114.8C741 P742 C750 K752C741-R745 WeakPolarHBondContact CB-O 3.18Å; P742-R745 PolarHBondContact O-N 2.58Å; R745-C750 HydrophobicContact CB-CB 3.89Å; R745-C750 WeakPolarHBondContact CB-O 3.08Å; R745-C750 PolarHBondContact NH1-O 3.2Å; R745-K752 CarbonylContact C-O 3.51Å; R745-K752 VanDerWaalsContact CA-O 3.31Å; R745-K752 WeakPolarHBondContact CA-O 3.04Å
746Y81.7Confident73.1Confident53 Ų5373 Ų7321%0.20840%0.395CS..EExtended strand (participates in β ladder)trans-151.4171.6-177.177.9-88.8000114.6C750 A751 K752 C754 P764 S766 G767Y746-C750 CarbonylContact O-C 3.49Å; Y746-C750 VanDerWaalsContact O-C 3.31Å; Y746-C750 WeakPolarHBondContact O-CA 3.34Å; Y746-A751 PolarHBondContact O-N 2.93Å; Y746-K752 HydrophobicContact CD1-CB 3.81Å; Y746-K752 WeakPolarHBondContact CD1-O 3.32Å; Y746-K752 HydrophobicContact CD2-CB 4.2Å; Y746-K752 HydrophobicContact CD2-CD 4.33Å; Y746-K752 HydrophobicContact CE1-CB 3.52Å; Y746-K752 HydrophobicContact CE1-CD 4.34Å; Y746-K752 HydrophobicContact CE2-CB 3.95Å; Y746-K752 HydrophobicContact CE2-CD 3.52Å; Y746-K752 HydrophobicContact CE2-CG 4.33Å; Y746-K752 HydrophobicContact CG-CB 4.15Å; Y746-K752 PolarHBondContact N-O 2.88Å; Y746-K752 PolarHBondContact O-N 3.37Å; Y746-K752 VanDerWaalsContact O-N 3.11Å; Y746-K752 WeakPolarHBondContact OH-CD 3.15Å; Y746-C754 HydrophobicContact CD1-CB 4.05Å; Y746-P764 CarbonylContact C-O 3.57Å; Y746-P764 WeakPolarHBondContact CA-O 3.24Å; Y746-P764 VanDerWaalsContact CB-O 3.25Å; Y746-P764 WeakPolarHBondContact CB-O 3.23Å; Y746-S766 VanDerWaalsContact CD2-C 3.4Å; Y746-S766 WeakPolarHBondContact CE2-O 3.29Å; Y746-G767 VanDerWaalsContact CD1-CA 3.5Å
747G71Confident73.7Confident10 Ų1070.4 Ų70.410%0.10338%0.382CS..SBendtrans87-167.5174.400000113.1P730 G731 N749 C750 P764P730-G747 WeakPolarHBondContact CA-O 3.37Å; G731-G747 PolarHBondContact N-O 2.91Å; G731-G747 VanDerWaalsContact N-O 3.14Å; G747-N749 PolarHBondContact O-N 3.34Å; G747-C750 PolarHBondContact O-N 2.83Å; G747-P764 PolarHBondContact N-O 3.49Å
748V70.5Confident73.8Confident68 Ų6876.4 Ų76.441%0.41242%0.421SS..G310 helixtrans-57.5127.9176179.60000109K727 P730 C750 A751K727-V748 HydrophobicContact CB-CG1 4.22Å; K727-V748 HydrophobicContact CG-CG1 4.34Å; P730-V748 HydrophobicContact CG-CG2 3.95Å; V748-C750 PolarHBondContact O-N 3.36Å; V748-A751 VanDerWaalsContact O-CB 3.32Å; V748-A751 WeakPolarHBondContact O-CB 3.33Å; V748-A751 PolarHBondContact O-N 3.09Å
749N66.7Low73.7Confident54 Ų5471.2 Ų71.229%0.28941%0.406SS..G310 helixtrans51.118.9-173.1-48.9-25.9000115.5P726 K727 C728 Y732 G747 A751P726-N749 PolarHBondContact O-ND2 3.06Å; P726-N749 PolarHBondContact O-OD1 2.84Å; K727-N749 WeakPolarHBondContact CA-OD1 3.38Å; C728-N749 WeakPolarHBondContact CB-OD1 3.4Å; C728-N749 PolarHBondContact N-OD1 3.16Å; Y732-N749 WeakPolarHBondContact O-CA 3.35Å; G747-N749 PolarHBondContact O-N 3.34Å; N749-A751 PolarHBondContact O-N 2.79Å
750C75.2Confident73.8Confident4 Ų467 Ų673%0.02739%0.387CS..G310 helixtrans59.527.6-173.6-39.90000113.2C741 R745 Y746 G747 V748 K752C741-C750 WeakPolarHBondContact CA-SG 3.27Å; C741-C750 HydrophobicContact CB-CB 3.75Å; C741-C750 WeakPolarHBondContact CB-SG 3.03Å; C741-C750 VanDerWaalsContact SG-CA 3.55Å; C741-C750 WeakPolarHBondContact SG-CB 3.24Å; C741-C750 CovalentContact SG-SG 2.02Å; C741-C750 PolarHBondContact SG-SG 3.32Å; R745-C750 HydrophobicContact CB-CB 3.89Å; R745-C750 WeakPolarHBondContact CB-O 3.08Å; R745-C750 PolarHBondContact NH1-O 3.2Å; Y746-C750 CarbonylContact O-C 3.49Å; Y746-C750 VanDerWaalsContact O-C 3.31Å; Y746-C750 WeakPolarHBondContact O-CA 3.34Å; G747-C750 PolarHBondContact O-N 2.83Å; V748-C750 PolarHBondContact O-N 3.36Å; C750-K752 VanDerWaalsContact C-N 3.29Å; C750-K752 PolarHBondContact O-N 2.83Å
751A75.9Confident73.9Confident74 Ų7467.3 Ų67.361%0.61238%0.383SS*.  trans-66.7-27.5-172.200000113.5Y746 V748 N749Y746-A751 PolarHBondContact O-N 2.93Å; V748-A751 VanDerWaalsContact O-CB 3.32Å; V748-A751 WeakPolarHBondContact O-CB 3.33Å; V748-A751 PolarHBondContact O-N 3.09Å; N749-A751 PolarHBondContact O-N 2.79Å
752K77.5Confident73.9Confident125 Ų12567.5 Ų67.554%0.54338%0.384SS..EExtended strand (participates in β ladder)trans-90.3130.2178.6-63.5-174.3175.8-173.80110.2R745 Y746 C750R745-K752 CarbonylContact C-O 3.51Å; R745-K752 VanDerWaalsContact CA-O 3.31Å; R745-K752 WeakPolarHBondContact CA-O 3.04Å; Y746-K752 HydrophobicContact CD1-CB 3.81Å; Y746-K752 WeakPolarHBondContact CD1-O 3.32Å; Y746-K752 HydrophobicContact CD2-CB 4.2Å; Y746-K752 HydrophobicContact CD2-CD 4.33Å; Y746-K752 HydrophobicContact CE1-CB 3.52Å; Y746-K752 HydrophobicContact CE1-CD 4.34Å; Y746-K752 HydrophobicContact CE2-CB 3.95Å; Y746-K752 HydrophobicContact CE2-CD 3.52Å; Y746-K752 HydrophobicContact CE2-CG 4.33Å; Y746-K752 HydrophobicContact CG-CB 4.15Å; Y746-K752 PolarHBondContact N-O 2.88Å; Y746-K752 PolarHBondContact O-N 3.37Å; Y746-K752 VanDerWaalsContact O-N 3.11Å; Y746-K752 WeakPolarHBondContact OH-CD 3.15Å; C750-K752 VanDerWaalsContact C-N 3.29Å; C750-K752 PolarHBondContact O-N 2.83Å
753K76.7Confident73.8Confident141 Ų14168.6 Ų68.661%0.61338%0.383SS*.EExtended strand (participates in β ladder)trans-76.5140.5168.8-164.2175-178.7171.90109.8D744D744-K753 WeakPolarHBondContact O-CG 3.34Å; D744-K753 VanDerWaalsContact OD2-CE 3.23Å; D744-K753 WeakPolarHBondContact OD2-CE 3.17Å; D744-K753 IonicContact OD2-NZ 2.85Å
754C74.5Confident74Confident15 Ų1564.7 Ų64.710%0.10136%0.36CS..PPolyproline II helixtrans-91.2142.4178.7-130.90000110.6D744 Y746 C756 C762D744-C754 WeakPolarHBondContact O-CB 3.48Å; D744-C754 PolarHBondContact O-N 2.04Å; Y746-C754 HydrophobicContact CD1-CB 4.05Å; C754-C756 VanDerWaalsContact SG-SG 3.63Å; C754-C762 HydrophobicContact CB-CB 3.65Å; C754-C762 WeakPolarHBondContact CB-SG 3.21Å; C754-C762 WeakPolarHBondContact SG-CB 3.41Å; C754-C762 CovalentContact SG-SG 2.03Å; C754-C762 PolarHBondContact SG-SG 3.13Å
755T76.1Confident74Confident135 Ų13563.7 Ų63.783%0.82836%0.36SS*.  trans-122.971.6178.352.90000109.1
756C73.3Confident73.9Confident36 Ų3662.1 Ų62.124%0.24336%0.364CS..  trans-98.2149.6178.7-57.60000111.3C754 Q760 C769C754-C756 VanDerWaalsContact SG-SG 3.63Å; C756-Q760 HydrophobicContact CB-CB 4.2Å; C756-Q760 WeakPolarHBondContact CB-O 3.42Å; C756-C769 WeakPolarHBondContact CA-SG 3.34Å; C756-C769 HydrophobicContact CB-CB 3.69Å; C756-C769 WeakPolarHBondContact CB-SG 3.04Å; C756-C769 VanDerWaalsContact SG-CA 3.59Å; C756-C769 WeakPolarHBondContact SG-CB 3.43Å; C756-C769 CovalentContact SG-SG 2.04Å; C756-C769 PolarHBondContact SG-SG 3.01Å
757P71.8Confident73.6Confident23 Ų2360.3 Ų60.315%0.14936%0.361CS..  trans-54.2150.5163.9-24.934.7000111.5A759 Q760 H778P757-A759 PolarHBondContact O-N 3.17Å; P757-Q760 HydrophobicContact CG-CG 4.5Å; P757-Q760 PolarHBondContact O-N 3.33Å; P757-H778 WeakPolarHBondContact CB-O 3.32Å; P757-H778 WeakPolarHBondContact CG-NE2 3.06Å
758P68.4Low73.9Confident141 Ų14164.9 Ų64.992%0.91638%0.383SS*.THydrogen-bonded Turntrans-57.6-21-171.6-2836000116.5
759A68.9Low74.3Confident42 Ų4262.8 Ų62.835%0.34737%0.371SS..THydrogen-bonded Turntrans-93.6-13.817800000114.3P757 D779 C780P757-A759 PolarHBondContact O-N 3.17Å; A759-D779 VanDerWaalsContact CB-C 3.45Å; A759-D779 VanDerWaalsContact CB-O 3.23Å; A759-D779 WeakPolarHBondContact CB-O 3.47Å; A759-C780 HydrophobicContact CB-CB 4.12Å; A759-C780 PolarHBondContact O-SG 3.48Å
760Q76.3Confident74.5Confident28 Ų2861.5 Ų61.513%0.13137%0.365CS..SBendtrans-94.4131.1-177.6-73-176.10.500111.5C756 P757 C769 G777 H778 C780C756-Q760 HydrophobicContact CB-CB 4.2Å; C756-Q760 WeakPolarHBondContact CB-O 3.42Å; P757-Q760 HydrophobicContact CG-CG 4.5Å; P757-Q760 PolarHBondContact O-N 3.33Å; Q760-C769 HydrophobicContact CB-CB 4.07Å; Q760-G777 PolarHBondContact NE2-O 3.02Å; Q760-H778 PolarHBondContact NE2-O 3.13Å; Q760-C780 WeakPolarHBondContact CG-SG 3.45Å
761L71.9Confident74.5Confident100 Ų10061.4 Ų61.452%0.52437%0.365SS..EExtended strand (participates in β ladder)trans-83.2130177-64.3169.4000109.9H763 T770 P772L761-H763 PolarHBondContact O-N 3.29Å; L761-T770 PolarHBondContact N-O 3.1Å; L761-T770 PolarHBondContact O-N 3.49Å; L761-T770 PolarHBondContact O-OG1 2.74Å; L761-P772 HydrophobicContact CD1-CG 4.12Å
762C77.6Confident74.1Confident17 Ų1760.6 Ų60.612%0.11535%0.353CS..EExtended strand (participates in β ladder)trans-70.6117.2173.1-178.80000110.3T743 C754 P764T743-C762 WeakPolarHBondContact O-CB 3.47Å; C754-C762 HydrophobicContact CB-CB 3.65Å; C754-C762 WeakPolarHBondContact CB-SG 3.21Å; C754-C762 WeakPolarHBondContact SG-CB 3.41Å; C754-C762 CovalentContact SG-SG 2.03Å; C754-C762 PolarHBondContact SG-SG 3.13Å; C762-P764 WeakPolarHBondContact O-CD 3.38Å
763H75.3Confident73.6Confident90 Ų9056 Ų5642%0.41734%0.338SS..  trans-69.3113.9173.3-178.1-104.3000109.9L761 A765 S766 G767 L768L761-H763 PolarHBondContact O-N 3.29Å; H763-A765 VanDerWaalsContact C-N 3.26Å; H763-A765 PolarHBondContact O-N 3.17Å; H763-A765 VanDerWaalsContact O-N 3.09Å; H763-S766 PolarHBondContact ND1-OG 2.83Å; H763-S766 PolarHBondContact O-N 2.9Å; H763-S766 VanDerWaalsContact O-N 3.11Å; H763-G767 PolarHBondContact O-N 2.71Å; H763-L768 HydrophobicContact CB-CB 4.37Å; H763-L768 VanDerWaalsContact CB-O 3.26Å; H763-L768 WeakPolarHBondContact CB-O 3.31Å; H763-L768 PolarHBondContact N-O 3.43Å
764P72.5Confident73Confident46 Ų4649.4 Ų49.430%0.29931%0.311SS..THydrogen-bonded Turntrans-67.2-25-159.926.4-36.5000113.2G731 C741 Y746 G747 C762G731-P764 WeakPolarHBondContact CA-O 3.23Å; G731-P764 PolarHBondContact N-O 3.13Å; C741-P764 HydrophobicContact CB-CB 3.81Å; Y746-P764 CarbonylContact C-O 3.57Å; Y746-P764 WeakPolarHBondContact CA-O 3.24Å; Y746-P764 VanDerWaalsContact CB-O 3.25Å; Y746-P764 WeakPolarHBondContact CB-O 3.23Å; G747-P764 PolarHBondContact N-O 3.49Å; C762-P764 WeakPolarHBondContact O-CD 3.38Å
765A71.4Confident72.9Confident40 Ų4051.8 Ų51.833%0.33132%0.319SS..THydrogen-bonded Turntrans-78.2-33.2177.500000114.2P730 H763P730-A765 HydrophobicContact CB-CB 4.13Å; P730-A765 WeakPolarHBondContact CB-O 3.41Å; P730-A765 VanDerWaalsContact O-CB 3.32Å; P730-A765 WeakPolarHBondContact O-CB 3.41Å; H763-A765 VanDerWaalsContact C-N 3.26Å; H763-A765 PolarHBondContact O-N 3.17Å; H763-A765 VanDerWaalsContact O-N 3.09Å
766S79.1Confident72.4Confident62 Ų6248.2 Ų48.243%0.43429%0.294SS..THydrogen-bonded Turntrans-118.1-19.1-168.4570000114.8Y746 H763 L768Y746-S766 VanDerWaalsContact CD2-C 3.4Å; Y746-S766 WeakPolarHBondContact CE2-O 3.29Å; H763-S766 PolarHBondContact ND1-OG 2.83Å; H763-S766 PolarHBondContact O-N 2.9Å; H763-S766 VanDerWaalsContact O-N 3.11Å; S766-L768 PolarHBondContact O-N 2.04Å; S766-L768 WeakPolarHBondContact OG-CB 3.45Å; S766-L768 PolarHBondContact OG-N 2.92Å
767G75.9Confident72Confident15 Ų1547.3 Ų47.316%0.15529%0.29CS..  trans73.99.6-171.400000113.8Y746 H763 C769Y746-G767 VanDerWaalsContact CD1-CA 3.5Å; H763-G767 PolarHBondContact O-N 2.71Å; G767-C769 PolarHBondContact O-N 3.31Å
768L77.4Confident71.8Confident106 Ų10651.3 Ų51.356%0.55531%0.307SS*.  trans-70.7118.4174.7-173.968.7000108.5H763 S766 T770H763-L768 HydrophobicContact CB-CB 4.37Å; H763-L768 VanDerWaalsContact CB-O 3.26Å; H763-L768 WeakPolarHBondContact CB-O 3.31Å; H763-L768 PolarHBondContact N-O 3.43Å; S766-L768 PolarHBondContact O-N 2.04Å; S766-L768 WeakPolarHBondContact OG-CB 3.45Å; S766-L768 PolarHBondContact OG-N 2.92Å; L768-T770 HydrophobicContact CD2-CG2 3.85Å; L768-T770 HydrophobicContact CG-CG2 3.88Å; L768-T770 PolarHBondContact O-N 3.24Å
769C78Confident71.6Confident25 Ų2548.3 Ų48.317%0.16928%0.283CS..EExtended strand (participates in β ladder)trans-74.6117.4174.2-56.50000109C756 Q760 G767 M806C756-C769 WeakPolarHBondContact CA-SG 3.34Å; C756-C769 HydrophobicContact CB-CB 3.69Å; C756-C769 WeakPolarHBondContact CB-SG 3.04Å; C756-C769 VanDerWaalsContact SG-CA 3.59Å; C756-C769 WeakPolarHBondContact SG-CB 3.43Å; C756-C769 CovalentContact SG-SG 2.04Å; C756-C769 PolarHBondContact SG-SG 3.01Å; Q760-C769 HydrophobicContact CB-CB 4.07Å; G767-C769 PolarHBondContact O-N 3.31Å; C769-M806 WeakPolarHBondContact O-CE 3.2Å
770T71.6Confident71.4Confident27 Ų2746.6 Ų46.617%0.16627%0.269CS..EExtended strand (participates in β ladder)trans-130.9141.5-175.751.70000110.8L761 L768 M806L761-T770 PolarHBondContact N-O 3.1Å; L761-T770 PolarHBondContact O-N 3.49Å; L761-T770 PolarHBondContact O-OG1 2.74Å; L768-T770 HydrophobicContact CD2-CG2 3.85Å; L768-T770 HydrophobicContact CG-CG2 3.88Å; L768-T770 PolarHBondContact O-N 3.24Å; T770-M806 HydrophobicContact CG2-SD 4.26Å
771C74.3Confident70.9Confident2 Ų250.5 Ų50.51%0.01429%0.291CS..PPolyproline II helixtrans-71.6159.4168.4-62.10000111.4F775 G777 C780 P805 M806C771-F775 HydrophobicContact CB-CB 3.83Å; C771-F775 VanDerWaalsContact CB-O 3.27Å; C771-F775 WeakPolarHBondContact CB-O 3.49Å; C771-G777 PolarHBondContact SG-O 3.15Å; C771-C780 WeakPolarHBondContact CA-SG 3.23Å; C771-C780 HydrophobicContact CB-CB 3.77Å; C771-C780 WeakPolarHBondContact CB-SG 3.45Å; C771-C780 WeakPolarHBondContact SG-CA 3.36Å; C771-C780 WeakPolarHBondContact SG-CB 3.35Å; C771-C780 CovalentContact SG-SG 2.04Å; C771-C780 PolarHBondContact SG-SG 3.44Å; C771-P805 WeakPolarHBondContact O-CB 3.05Å; C771-M806 HydrophobicContact CB-CG 4.39Å
772P66.8Low70Confident56 Ų5650.5 Ų50.536%0.36429%0.288SS..PPolyproline II helixtrans-52.1159.5165.7-23.834.2000112.1L761 G774 F775L761-P772 HydrophobicContact CD1-CG 4.12Å; P772-G774 PolarHBondContact O-N 3.26Å; P772-F775 HydrophobicContact CB-CD2 3.94Å; P772-F775 PolarHBondContact O-N 3.07Å; P772-F775 VanDerWaalsContact O-N 3.11Å
773A67.3Low68.6Low29 Ų2953.5 Ų53.524%0.2430%0.303CS..BIsolated β-bridgetrans-60135.2176.900000110.5F775 E822A773-F775 WeakPolarHBondContact O-CD2 3.37Å; A773-E822 HydrophobicContact CB-CB 4.14Å; A773-E822 HydrophobicContact CB-CG 4.39Å
774G64.5Low67Low3 Ų356.5 Ų56.53%0.03132%0.321CS..THydrogen-bonded Turntrans92.2-12.9-172.800000115.7P772 G797 C798 G804 P821P772-G774 PolarHBondContact O-N 3.26Å; G774-G797 CarbonylContact O-C 3.14Å; G774-G797 VanDerWaalsContact O-CA 3.22Å; G774-G797 WeakPolarHBondContact O-CA 3.3Å; G774-C798 VanDerWaalsContact CA-SG 3.53Å; G774-C798 PolarHBondContact O-N 2.9Å; G774-C798 VanDerWaalsContact O-N 3.11Å; G774-G804 PolarHBondContact N-O 2.95Å; G774-G804 VanDerWaalsContact N-O 3.09Å; G774-P821 PolarHBondContact N-O 3.18Å
775F71.8Confident65.5Low65 Ų6560.8 Ų60.829%0.28534%0.34SS..  trans-115.8151.8-172.6-65.2-98.8000113C771 P772 A773 C780 V796 M806C771-F775 HydrophobicContact CB-CB 3.83Å; C771-F775 VanDerWaalsContact CB-O 3.27Å; C771-F775 WeakPolarHBondContact CB-O 3.49Å; P772-F775 HydrophobicContact CB-CD2 3.94Å; P772-F775 PolarHBondContact O-N 3.07Å; P772-F775 VanDerWaalsContact O-N 3.11Å; A773-F775 WeakPolarHBondContact O-CD2 3.37Å; F775-C780 HydrophobicContact CB-CB 4.31Å; F775-V796 HydrophobicContact CD1-CB 4.45Å; F775-V796 HydrophobicContact CD1-CG1 3.54Å; F775-V796 HydrophobicContact CE1-CB 3.97Å; F775-V796 HydrophobicContact CE1-CG1 3.53Å; F775-M806 VanDerWaalsContact O-CA 3.29Å; F775-M806 WeakPolarHBondContact O-CA 3.33Å; F775-M806 PolarHBondContact O-N 3.42Å
776M66.1Low63.8Low60 Ų6065.1 Ų65.130%0.29636%0.363SS..BIsolated β-bridgetrans-151.9162.4179.363.6169.9-78.900114.3C780 N781 Q782 P799M776-C780 CarbonylContact O-C 3.5Å; M776-C780 WeakPolarHBondContact O-CA 3.07Å; M776-N781 PolarHBondContact O-N 3.16Å; M776-Q782 PolarHBondContact O-N 3.32Å; M776-Q782 VanDerWaalsContact O-N 3.13Å; M776-P799 HydrophobicContact SD-CG 3.95Å
777G65.3Low61.8Low16 Ų1666.5 Ų66.517%0.16537%0.371CS..SBendtrans104.7172.7179.900000114.3Q760 C771 D779 C780Q760-G777 PolarHBondContact NE2-O 3.02Å; C771-G777 PolarHBondContact SG-O 3.15Å; G777-D779 PolarHBondContact O-N 3.23Å; G777-C780 PolarHBondContact O-N 3.13Å
778H66.5Low59.6Low107 Ų10777.1 Ų77.150%0.49541%0.407SS..THydrogen-bonded Turntrans-57.1-49.9179.6-177.2-88.5000111.7P757 Q760 C780P757-H778 WeakPolarHBondContact CB-O 3.32Å; P757-H778 WeakPolarHBondContact CG-NE2 3.06Å; Q760-H778 PolarHBondContact NE2-O 3.13Å; H778-C780 VanDerWaalsContact C-N 3.32Å
779D65.5Low57.4Low78 Ų7880.5 Ų80.542%0.41742%0.419SS..THydrogen-bonded Turntrans-96.218.1179-44.1-50.8000112.1A759 G777 N781A759-D779 VanDerWaalsContact CB-C 3.45Å; A759-D779 VanDerWaalsContact CB-O 3.23Å; A759-D779 WeakPolarHBondContact CB-O 3.47Å; G777-D779 PolarHBondContact O-N 3.23Å; D779-N781 VanDerWaalsContact O-CG 3.26Å; D779-N781 PolarHBondContact O-N 3.01Å; D779-N781 PolarHBondContact O-ND2 3.23Å
780C65Low55.4Low6 Ų685.1 Ų85.14%0.04145%0.446CS..SBendtrans54.93.8-172.3-61.70000117.3A759 Q760 C771 F775 M776 G777 H778A759-C780 HydrophobicContact CB-CB 4.12Å; A759-C780 PolarHBondContact O-SG 3.48Å; Q760-C780 WeakPolarHBondContact CG-SG 3.45Å; C771-C780 WeakPolarHBondContact CA-SG 3.23Å; C771-C780 HydrophobicContact CB-CB 3.77Å; C771-C780 WeakPolarHBondContact CB-SG 3.45Å; C771-C780 WeakPolarHBondContact SG-CA 3.36Å; C771-C780 WeakPolarHBondContact SG-CB 3.35Å; C771-C780 CovalentContact SG-SG 2.04Å; C771-C780 PolarHBondContact SG-SG 3.44Å; F775-C780 HydrophobicContact CB-CB 4.31Å; M776-C780 CarbonylContact O-C 3.5Å; M776-C780 WeakPolarHBondContact O-CA 3.07Å; G777-C780 PolarHBondContact O-N 3.13Å; H778-C780 VanDerWaalsContact C-N 3.32Å
781N64.3Low53.6Low111 Ų11191.8 Ų91.859%0.59448%0.479SS*.BIsolated β-bridgetrans-112.313.1-174.9-63.1-30.7000113.3M776 D779 N783M776-N781 PolarHBondContact O-N 3.16Å; D779-N781 VanDerWaalsContact O-CG 3.26Å; D779-N781 PolarHBondContact O-N 3.01Å; D779-N781 PolarHBondContact O-ND2 3.23Å; N781-N783 PolarHBondContact O-N 2.84Å; N781-N783 VanDerWaalsContact O-N 3.12Å
782Q53.6Low51.7Low100 Ų10094.4 Ų94.447%0.46751%0.506SS..  trans-85.193-171.8-65.3-173.7-60.200112.3M776M776-Q782 PolarHBondContact O-N 3.32Å; M776-Q782 VanDerWaalsContact O-N 3.13Å
783N47.9Very low50.1Low80 Ų8097.8 Ų97.843%0.42853%0.526SS..  trans-68.3131.8166.3-100.1-25.7000111.7N781N781-N783 PolarHBondContact O-N 2.84Å; N781-N783 VanDerWaalsContact O-N 3.12Å
784L41.7Very low48.7Very low152 Ų152100 Ų10080%0.79654%0.538SS*.  trans-122.975.1160.7-96.8116.6000109.9
785I42.1Very low47.6Very low137 Ų137107.2 Ų107.270%0.70358%0.575SS**SBendtrans-161.4148.6149.2-100.5146.7000107.6C787I785-C787 PolarHBondContact O-N 3.46Å
786T35.1Very low46.5Very low131 Ų131107.5 Ų107.580%0.80458%0.582SS**  trans-68.6123.4-167.146.80000113.9R788T786-R788 PolarHBondContact O-N 2.81Å
787C36.1Very low46Very low90 Ų90105.8 Ų105.861%0.60858%0.58SS**  trans-61.9113.1165.4-560000110.2I785I785-C787 PolarHBondContact O-N 3.46Å
788R30.5Very low46Very low239 Ų239106 Ų10690%0.90258%0.579SS**  trans-89.3140.6168.6-153.2166.7-172.4154.22109.2T786T786-R788 PolarHBondContact O-N 2.81Å
789H30.9Very low46.1Very low177 Ų177103.5 Ų103.582%0.81957%0.572SS**SBendtrans-67.4164.6-162.1-78.9-138.3000114.9
790V37.2Very low46.3Very low122 Ų122106 Ų10674%0.73959%0.59SS**SBendtrans8297.3171.6-167.50000114.5G792V790-G792 PolarHBondContact O-N 3.34Å
791I33.2Very low46.5Very low166 Ų166109.8 Ų109.885%0.85161%0.61SS**SBendtrans66.21.1163.4-50.5168.5000115.3V793I791-V793 PolarHBondContact O-N 2.03Å; I791-V793 VanDerWaalsContact O-N 3.1Å
792G35Very low47.2Very low57 Ų57108.9 Ų108.959%0.58860%0.599SS**  trans-61.9108.717600000114.4V790 C794V790-G792 PolarHBondContact O-N 3.34Å; G792-C794 PolarHBondContact O-N 2.94Å
793V32.8Very low48.5Very low128 Ų128107.3 Ų107.378%0.77659%0.589SS**  trans-57.8122.5162.41750000108.4I791 L795I791-V793 PolarHBondContact O-N 2.03Å; I791-V793 VanDerWaalsContact O-N 3.1Å; V793-L795 PolarHBondContact O-N 2.94Å
794C37.6Very low49.6Very low74 Ų74103.6 Ų103.650%0.557%0.569SS.*  trans-75.195.8176.3-66.40000109.2G792 V796G792-C794 PolarHBondContact O-N 2.94Å; C794-V796 PolarHBondContact O-N 2.93Å
795L40.5Very low51Low155 Ų15599 Ų9981%0.81255%0.549SS*.  trans-61.8107.4169.7-76.2170.4000108.7V793 G797V793-L795 PolarHBondContact O-N 2.94Å; L795-G797 PolarHBondContact O-N 3.19Å
796V48.8Very low52.3Low71 Ų7196 Ų9643%0.4353%0.532SS..  trans-77.1116.5173.4-168.30000107F775 C794F775-V796 HydrophobicContact CD1-CB 4.45Å; F775-V796 HydrophobicContact CD1-CG1 3.54Å; F775-V796 HydrophobicContact CE1-CB 3.97Å; F775-V796 HydrophobicContact CE1-CG1 3.53Å; C794-V796 PolarHBondContact O-N 2.93Å
797G55.8Low54Low24 Ų2490 Ų9025%0.24750%0.496CS..  trans-171.4171.3-171.900000112.2G774 L795G774-G797 CarbonylContact O-C 3.14Å; G774-G797 VanDerWaalsContact O-CA 3.22Å; G774-G797 WeakPolarHBondContact O-CA 3.3Å; L795-G797 PolarHBondContact O-N 3.19Å
798C66.2Low55.9Low20 Ų2088.8 Ų88.814%0.13549%0.493CS..PPolyproline II helixtrans-65.4153.5178.6-69.70000113.1G774 R802 C807 P821G774-C798 VanDerWaalsContact CA-SG 3.53Å; G774-C798 PolarHBondContact O-N 2.9Å; G774-C798 VanDerWaalsContact O-N 3.11Å; C798-R802 HydrophobicContact CB-CB 4.27Å; C798-R802 WeakPolarHBondContact CB-O 3.31Å; C798-C807 WeakPolarHBondContact CA-SG 3.05Å; C798-C807 HydrophobicContact CB-CB 3.67Å; C798-C807 WeakPolarHBondContact CB-SG 3.41Å; C798-C807 VanDerWaalsContact SG-CA 3.51Å; C798-C807 WeakPolarHBondContact SG-CB 3.45Å; C798-C807 CovalentContact SG-SG 2.03Å; C798-C807 PolarHBondContact SG-SG 3.03Å; C798-P821 HydrophobicContact CB-CB 4.23Å
799P68.3Low58Low56 Ų5682.7 Ų82.736%0.36447%0.473SS..SBendtrans-51.1150.6163.1-24.834.7000111.3M776 N801 R802M776-P799 HydrophobicContact SD-CG 3.95Å; P799-N801 PolarHBondContact O-N 2.04Å; P799-R802 PolarHBondContact O-N 3.43Å
800T69.8Low60.3Low129 Ų12980.8 Ų80.879%0.79146%0.464SS*.THydrogen-bonded Turntrans-53.5136.4-175.540.90000112.4R802T800-R802 VanDerWaalsContact C-N 3.32Å; T800-R802 PolarHBondContact O-N 2.9Å
801N69.5Low62.2Low86 Ų8675.7 Ų75.746%0.4643%0.434SS..THydrogen-bonded Turntrans58.430.8-172.8-65.4-11.8000115.8P799 E810 C811P799-N801 PolarHBondContact O-N 2.04Å; N801-E810 WeakPolarHBondContact O-CA 3.21Å; N801-C811 HydrophobicContact CB-CB 4.29Å; N801-C811 PolarHBondContact O-N 3.09Å
802R79.3Confident64.4Low93 Ų9371.2 Ų71.235%0.35142%0.422SS..EExtended strand (participates in β ladder)trans-125.7153.2165.8-64.8-173.4-175.5-76.9-14.5113.3C798 P799 T800 C807 F809 E810C798-R802 HydrophobicContact CB-CB 4.27Å; C798-R802 WeakPolarHBondContact CB-O 3.31Å; P799-R802 PolarHBondContact O-N 3.43Å; T800-R802 VanDerWaalsContact C-N 3.32Å; T800-R802 PolarHBondContact O-N 2.9Å; R802-C807 HydrophobicContact CB-CB 4.13Å; R802-C807 WeakPolarHBondContact CD-O 3.42Å; R802-F809 CarbonylContact C-O 2.96Å; R802-F809 WeakPolarHBondContact CA-O 3.34Å; R802-E810 HydrophobicContact CG-CG 4.44Å; R802-E810 IonicContact CZ-OE1 3.85Å; R802-E810 VanDerWaalsContact CZ-OE1 3.3Å; R802-E810 IonicContact NH1-OE1 2.93Å; R802-E810 PolarHBondContact NH1-OE1 2.84Å; R802-E810 IonicContact NH2-OE1 3.19Å; R802-E810 PolarHBondContact NH2-OE1 2.97Å
803Y80.9Confident66.6Low67 Ų6769 Ų6926%0.26340%0.397SS..EExtended strand (participates in β ladder)trans-148.5170.9-179.879.6-84000113.6C807 A808 F809 N820 P821 N823 G824Y803-C807 CarbonylContact O-C 3.58Å; Y803-C807 WeakPolarHBondContact O-CA 3.32Å; Y803-A808 PolarHBondContact O-N 3Å; Y803-F809 HydrophobicContact CD1-CB 3.78Å; Y803-F809 HydrophobicContact CE1-CB 3.45Å; Y803-F809 VanDerWaalsContact CE1-CB 3.45Å; Y803-F809 HydrophobicContact CE1-CG 4.48Å; Y803-F809 HydrophobicContact CE2-CB 4.26Å; Y803-F809 HydrophobicContact CE2-CD2 4.35Å; Y803-F809 HydrophobicContact CG-CB 4.33Å; Y803-F809 PolarHBondContact N-O 2.95Å; Y803-F809 PolarHBondContact O-N 2.8Å; Y803-N820 WeakPolarHBondContact CB-O 3.31Å; Y803-P821 CarbonylContact C-O 3.51Å; Y803-P821 VanDerWaalsContact CA-O 3.24Å; Y803-P821 WeakPolarHBondContact CA-O 3.47Å; Y803-P821 WeakPolarHBondContact CB-O 3.46Å; Y803-N823 WeakPolarHBondContact CE2-O 3.41Å; Y803-G824 VanDerWaalsContact CD2-CA 3.47Å
804G69.3Low68.6Low2 Ų268.8 Ų68.82%0.02139%0.386CS..SBendtrans88.5-176.4174.800000114.2G774 M806 C807 P821G774-G804 PolarHBondContact N-O 2.95Å; G774-G804 VanDerWaalsContact N-O 3.09Å; G804-M806 PolarHBondContact O-N 3.49Å; G804-C807 PolarHBondContact O-N 2.88Å; G804-P821 PolarHBondContact N-O 2.81Å
805P71.3Confident70Confident56 Ų5669.2 Ų69.236%0.36438%0.383SS..BIsolated β-bridgetrans-62.4131.1178.226.3-34.2000110.4C771 C807C771-P805 WeakPolarHBondContact O-CB 3.05Å; P805-C807 PolarHBondContact O-N 3Å; P805-C807 VanDerWaalsContact O-N 3.1Å
806M69.7Low71.2Confident72 Ų7266.4 Ų66.436%0.35538%0.383SS..THydrogen-bonded Turntrans54.619.9-171-66.9-178.7149.600114.7C769 T770 C771 F775 G804 A808C769-M806 WeakPolarHBondContact O-CE 3.2Å; T770-M806 HydrophobicContact CG2-SD 4.26Å; C771-M806 HydrophobicContact CB-CG 4.39Å; F775-M806 VanDerWaalsContact O-CA 3.29Å; F775-M806 WeakPolarHBondContact O-CA 3.33Å; F775-M806 PolarHBondContact O-N 3.42Å; G804-M806 PolarHBondContact O-N 3.49Å; M806-A808 PolarHBondContact O-N 2.84Å
807C72.1Confident72.2Confident5 Ų563.3 Ų63.33%0.03436%0.364CS..THydrogen-bonded Turntrans57.232.7177.6-52.20000114C798 R802 Y803 G804 P805 F809C798-C807 WeakPolarHBondContact CA-SG 3.05Å; C798-C807 HydrophobicContact CB-CB 3.67Å; C798-C807 WeakPolarHBondContact CB-SG 3.41Å; C798-C807 VanDerWaalsContact SG-CA 3.51Å; C798-C807 WeakPolarHBondContact SG-CB 3.45Å; C798-C807 CovalentContact SG-SG 2.03Å; C798-C807 PolarHBondContact SG-SG 3.03Å; R802-C807 HydrophobicContact CB-CB 4.13Å; R802-C807 WeakPolarHBondContact CD-O 3.42Å; Y803-C807 CarbonylContact O-C 3.58Å; Y803-C807 WeakPolarHBondContact O-CA 3.32Å; G804-C807 PolarHBondContact O-N 2.88Å; P805-C807 PolarHBondContact O-N 3Å; P805-C807 VanDerWaalsContact O-N 3.1Å; C807-F809 VanDerWaalsContact C-N 3.32Å; C807-F809 PolarHBondContact O-N 3.33Å
808A74.4Confident73Confident66 Ų6665.7 Ų65.755%0.54538%0.377SS..  trans-69-23.2-169.200000114.8Y803 M806Y803-A808 PolarHBondContact O-N 3Å; M806-A808 PolarHBondContact O-N 2.84Å
809F76Confident73.6Confident110 Ų11065.9 Ų65.948%0.48238%0.378SS..EExtended strand (participates in β ladder)trans-106.1142.8-172.3-53.6-71.4000111.7R802 Y803 C807R802-F809 CarbonylContact C-O 2.96Å; R802-F809 WeakPolarHBondContact CA-O 3.34Å; Y803-F809 HydrophobicContact CD1-CB 3.78Å; Y803-F809 HydrophobicContact CE1-CB 3.45Å; Y803-F809 VanDerWaalsContact CE1-CB 3.45Å; Y803-F809 HydrophobicContact CE1-CG 4.48Å; Y803-F809 HydrophobicContact CE2-CB 4.26Å; Y803-F809 HydrophobicContact CE2-CD2 4.35Å; Y803-F809 HydrophobicContact CG-CB 4.33Å; Y803-F809 PolarHBondContact N-O 2.95Å; Y803-F809 PolarHBondContact O-N 2.8Å; C807-F809 VanDerWaalsContact C-N 3.32Å; C807-F809 PolarHBondContact O-N 3.33Å
810E78.2Confident73.9Confident137 Ų13765.9 Ų65.964%0.6438%0.375SS*.EExtended strand (participates in β ladder)trans-87.4140.4173-71-179.7-17300111.4N801 R802N801-E810 WeakPolarHBondContact O-CA 3.21Å; R802-E810 HydrophobicContact CG-CG 4.44Å; R802-E810 IonicContact CZ-OE1 3.85Å; R802-E810 VanDerWaalsContact CZ-OE1 3.3Å; R802-E810 IonicContact NH1-OE1 2.93Å; R802-E810 PolarHBondContact NH1-OE1 2.84Å; R802-E810 IonicContact NH2-OE1 3.19Å; R802-E810 PolarHBondContact NH2-OE1 2.97Å
811C77.5Confident73.9Confident15 Ų1562.1 Ų62.110%0.10135%0.353CS..  trans-78.7134177.3-56.40000111.3N801 C813 C819N801-C811 HydrophobicContact CB-CB 4.29Å; N801-C811 PolarHBondContact O-N 3.09Å; C811-C813 HydrophobicContact CB-CB 4.45Å; C811-C813 PolarHBondContact O-N 3.39Å; C811-C819 HydrophobicContact CB-CB 3.62Å; C811-C819 WeakPolarHBondContact CB-SG 3.25Å; C811-C819 WeakPolarHBondContact SG-CB 3.43Å; C811-C819 CovalentContact SG-SG 2.03Å; C811-C819 PolarHBondContact SG-SG 3.37Å
812A79.6Confident73.9Confident72 Ų7264 Ų6460%0.59536%0.359SS*.  trans-74.9-3.6176.500000114.3
813C80.2Confident73.6Confident12 Ų1263.8 Ų63.88%0.08137%0.365CS..  trans-57130.2-172.6-51.20000113.2C811 S817 C826C811-C813 HydrophobicContact CB-CB 4.45Å; C811-C813 PolarHBondContact O-N 3.39Å; C813-S817 WeakPolarHBondContact CB-OG 3.48Å; C813-C826 WeakPolarHBondContact CA-SG 3.34Å; C813-C826 HydrophobicContact CB-CB 3.89Å; C813-C826 WeakPolarHBondContact CB-SG 3.35Å; C813-C826 WeakPolarHBondContact SG-CB 3.05Å; C813-C826 CovalentContact SG-SG 2.04Å; C813-C826 PolarHBondContact SG-SG 3.06Å
814K75Confident73.4Confident123 Ų12361.3 Ų61.354%0.53536%0.36SS..  trans-110.5179.5177.8-63.4-64.8-176.1176.50111.3A816 S817 A836 T838K814-A816 VanDerWaalsContact C-N 3.25Å; K814-A816 PolarHBondContact O-N 3.44Å; K814-A816 VanDerWaalsContact O-N 3.09Å; K814-S817 WeakPolarHBondContact O-CB 3.36Å; K814-S817 PolarHBondContact O-N 3.35Å; K814-S817 VanDerWaalsContact O-N 3.11Å; K814-S817 PolarHBondContact O-OG 3.47Å; K814-A836 PolarHBondContact N-O 3.37Å; K814-T838 HydrophobicContact CB-CG2 3.79Å; K814-T838 HydrophobicContact CG-CG2 3.55Å
815N68.6Low73.8Confident82 Ų8264.9 Ų64.944%0.43938%0.381SS..THydrogen-bonded Turntrans53.338169.7-55.8-23.5000114.6S817 F832 C837N815-S817 PolarHBondContact O-N 3.07Å; N815-S817 VanDerWaalsContact O-N 3.11Å; N815-F832 WeakPolarHBondContact ND2-CD1 3.26Å; N815-F832 WeakPolarHBondContact ND2-CE1 3.22Å; N815-C837 PolarHBondContact ND2-O 3.26Å
816A64.7Low74.3Confident97 Ų9763.1 Ų63.180%0.80237%0.37SS*.THydrogen-bonded Turntrans58.614.2-179.100000116.5K814K814-A816 VanDerWaalsContact C-N 3.25Å; K814-A816 PolarHBondContact O-N 3.44Å; K814-A816 VanDerWaalsContact O-N 3.09Å
817S69.1Low74.4Confident5 Ų563.3 Ų63.34%0.03538%0.375CS..PPolyproline II helixtrans-65.5139.3176.763.80000112.5C813 K814 N815 T827 C837C813-S817 WeakPolarHBondContact CB-OG 3.48Å; K814-S817 WeakPolarHBondContact O-CB 3.36Å; K814-S817 PolarHBondContact O-N 3.35Å; K814-S817 VanDerWaalsContact O-N 3.11Å; K814-S817 PolarHBondContact O-OG 3.47Å; N815-S817 PolarHBondContact O-N 3.07Å; N815-S817 VanDerWaalsContact O-N 3.11Å; S817-T827 WeakPolarHBondContact CB-O 3.32Å; S817-C837 VanDerWaalsContact CB-SG 3.56Å; S817-C837 PolarHBondContact OG-SG 3.09Å
818S72.7Confident74.8Confident74 Ų7463.7 Ų63.752%0.51738%0.378SS..EExtended strand (participates in β ladder)trans-66.4138.3179.4-26.10000111.9C826 T827S818-C826 CarbonylContact O-C 3.55Å; S818-C826 WeakPolarHBondContact O-CA 3Å; S818-T827 VanDerWaalsContact CB-OG1 3.25Å; S818-T827 WeakPolarHBondContact CB-OG1 3.49Å; S818-T827 PolarHBondContact N-O 3.39Å; S818-T827 PolarHBondContact O-N 3.01Å; S818-T827 PolarHBondContact O-OG1 2.03Å; S818-T827 PolarHBondContact OG-OG1 2.99Å
819C79.1Confident75Confident25 Ų2564 Ų6417%0.16937%0.37CS..EExtended strand (participates in β ladder)trans-99.2137.1171.1-1740000111.1C811 P821C811-C819 HydrophobicContact CB-CB 3.62Å; C811-C819 WeakPolarHBondContact CB-SG 3.25Å; C811-C819 WeakPolarHBondContact SG-CB 3.43Å; C811-C819 CovalentContact SG-SG 2.03Å; C811-C819 PolarHBondContact SG-SG 3.37Å; C819-P821 WeakPolarHBondContact O-CD 3.34Å
820N75Confident74.9Confident56 Ų5660.9 Ų60.930%0.29936%0.361SS..PPolyproline II helixtrans-73.4118.9171.2-178.5-30.8000110.8Y803 E822 N823 G824 T825Y803-N820 WeakPolarHBondContact CB-O 3.31Å; N820-E822 VanDerWaalsContact C-N 3.28Å; N820-E822 PolarHBondContact O-N 3.15Å; N820-E822 PolarHBondContact OD1-N 3.23Å; N820-N823 VanDerWaalsContact CB-OD1 3.28Å; N820-N823 WeakPolarHBondContact CB-OD1 3.39Å; N820-N823 PolarHBondContact ND2-OD1 3.08Å; N820-G824 WeakPolarHBondContact O-CA 3.35Å; N820-G824 PolarHBondContact O-N 3.32Å; N820-T825 WeakPolarHBondContact CB-O 3.48Å; N820-T825 PolarHBondContact N-O 2.92Å
821P70Confident74.8Confident50 Ų5054.4 Ų54.433%0.32533%0.331SS..THydrogen-bonded Turntrans-65.1-20.7-176.9-23.735.4000115.7G774 C798 Y803 G804 C819G774-P821 PolarHBondContact N-O 3.18Å; C798-P821 HydrophobicContact CB-CB 4.23Å; Y803-P821 CarbonylContact C-O 3.51Å; Y803-P821 VanDerWaalsContact CA-O 3.24Å; Y803-P821 WeakPolarHBondContact CA-O 3.47Å; Y803-P821 WeakPolarHBondContact CB-O 3.46Å; G804-P821 PolarHBondContact N-O 2.81Å; C819-P821 WeakPolarHBondContact O-CD 3.34Å
822E68.7Low75Confident126 Ų12655.9 Ų55.959%0.58934%0.336SS*.THydrogen-bonded Turntrans-82.4-49.3179.8-65.8-163.9154.100112.2A773 N820A773-E822 HydrophobicContact CB-CB 4.14Å; A773-E822 HydrophobicContact CB-CG 4.39Å; N820-E822 VanDerWaalsContact C-N 3.28Å; N820-E822 PolarHBondContact O-N 3.15Å; N820-E822 PolarHBondContact OD1-N 3.23Å
823N74.6Confident75.1Confident88 Ų8856.1 Ų56.147%0.47132%0.322SS..THydrogen-bonded Turntrans-122.5-4.7-165.969.611000115.2Y803 N820 T825Y803-N823 WeakPolarHBondContact CE2-O 3.41Å; N820-N823 VanDerWaalsContact CB-OD1 3.28Å; N820-N823 WeakPolarHBondContact CB-OD1 3.39Å; N820-N823 PolarHBondContact ND2-OD1 3.08Å; N823-T825 PolarHBondContact O-N 3.33Å; N823-T825 PolarHBondContact OD1-N 3.39Å; N823-T825 VanDerWaalsContact OD1-N 3.1Å; N823-T825 PolarHBondContact OD1-OG1 3.4Å; N823-T825 VanDerWaalsContact OD1-OG1 3.09Å
824G75.7Confident75Confident15 Ų1556.8 Ų56.816%0.15533%0.331CS..  trans79.48.1174.900000115.8Y803 N820Y803-G824 VanDerWaalsContact CD2-CA 3.47Å; N820-G824 WeakPolarHBondContact O-CA 3.35Å; N820-G824 PolarHBondContact O-N 3.32Å
825T76.8Confident75.1Confident76 Ų7657.6 Ų57.647%0.46635%0.346SS..  trans-71.3138.517761.80000111.7N820 N823N820-T825 WeakPolarHBondContact CB-O 3.48Å; N820-T825 PolarHBondContact N-O 2.92Å; N823-T825 PolarHBondContact O-N 3.33Å; N823-T825 PolarHBondContact OD1-N 3.39Å; N823-T825 VanDerWaalsContact OD1-N 3.1Å; N823-T825 PolarHBondContact OD1-OG1 3.4Å; N823-T825 VanDerWaalsContact OD1-OG1 3.09Å
826C81.8Confident75.6Confident19 Ų1954.6 Ų54.613%0.12833%0.333CS..EExtended strand (participates in β ladder)trans-90.7129.5178.7-49.50000110.8C813 S818 T835 C837C813-C826 WeakPolarHBondContact CA-SG 3.34Å; C813-C826 HydrophobicContact CB-CB 3.89Å; C813-C826 WeakPolarHBondContact CB-SG 3.35Å; C813-C826 WeakPolarHBondContact SG-CB 3.05Å; C813-C826 CovalentContact SG-SG 2.04Å; C813-C826 PolarHBondContact SG-SG 3.06Å; S818-C826 CarbonylContact O-C 3.55Å; S818-C826 WeakPolarHBondContact O-CA 3Å; C826-T835 PolarHBondContact SG-O 2.85Å; C826-T835 VanDerWaalsContact SG-O 3.42Å; C826-C837 VanDerWaalsContact CB-SG 3.51Å
827T73.6Confident76.4Confident76 Ų7650 Ų5047%0.46630%0.295SS..EExtended strand (participates in β ladder)trans-94.5104.5166.958.30000109S817 S818S817-T827 WeakPolarHBondContact CB-O 3.32Å; S818-T827 VanDerWaalsContact CB-OG1 3.25Å; S818-T827 WeakPolarHBondContact CB-OG1 3.49Å; S818-T827 PolarHBondContact N-O 3.39Å; S818-T827 PolarHBondContact O-N 3.01Å; S818-T827 PolarHBondContact O-OG1 2.03Å; S818-T827 PolarHBondContact OG-OG1 2.99Å
828C80.5Confident77Confident13 Ų1353.4 Ų53.49%0.08832%0.316CS..PPolyproline II helixtrans-70.7140.3-177.8-47.90000112F832 C837C828-F832 HydrophobicContact CB-CB 4.34Å; C828-F832 WeakPolarHBondContact CB-O 3.4Å; C828-C837 WeakPolarHBondContact CA-SG 3.06Å; C828-C837 HydrophobicContact CB-CB 3.69Å; C828-C837 WeakPolarHBondContact CB-SG 3.42Å; C828-C837 PolarHBondContact N-SG 3.2Å; C828-C837 VanDerWaalsContact N-SG 3.38Å; C828-C837 WeakPolarHBondContact SG-CA 3.47Å; C828-C837 WeakPolarHBondContact SG-CB 2.96Å; C828-C837 CovalentContact SG-SG 2.04Å; C828-C837 PolarHBondContact SG-SG 3.41Å
829N77.6Confident77.4Confident73 Ų7354.5 Ų54.539%0.3931%0.312SS..PPolyproline II helixtrans-65.5160.2168.5-6435000110.4F832N829-F832 PolarHBondContact O-N 2.03Å
830P74Confident77.5Confident44 Ų4461 Ų6129%0.28633%0.334SS..THydrogen-bonded Turntrans-46.1144.6170.2-29.935.1000112.8F832 D848 E865P830-F832 VanDerWaalsContact C-N 3.31Å; P830-F832 PolarHBondContact O-N 3.02Å; P830-D848 WeakPolarHBondContact CD-OD1 3.01Å; P830-D848 WeakPolarHBondContact CG-OD1 3.42Å; P830-E865 HydrophobicContact CB-CB 4.3Å
831G76.6Confident77.9Confident1 Ų159 Ų591%0.0132%0.324CS..THydrogen-bonded Turntrans84.4-7.4-178.100000115.6R840 C841 G847 P864G831-R840 WeakPolarHBondContact O-CA 3.48Å; G831-R840 WeakPolarHBondContact O-CG 3.42Å; G831-C841 WeakPolarHBondContact CA-SG 3.39Å; G831-C841 PolarHBondContact O-N 3.3Å; G831-C841 PolarHBondContact O-SG 3.02Å; G831-C841 VanDerWaalsContact O-SG 3.4Å; G831-G847 PolarHBondContact N-O 3.1Å; G831-P864 VanDerWaalsContact CA-O 3.26Å; G831-P864 WeakPolarHBondContact CA-O 3.48Å; G831-P864 PolarHBondContact N-O 3.43Å
832F81.8Confident78.4Confident47 Ų4759 Ų5921%0.20632%0.324CS..EExtended strand (participates in β ladder)trans-130.9151.2-180-63.5-87.5000113.9N815 C828 N829 P830 E839 R840N815-F832 WeakPolarHBondContact ND2-CD1 3.26Å; N815-F832 WeakPolarHBondContact ND2-CE1 3.22Å; C828-F832 HydrophobicContact CB-CB 4.34Å; C828-F832 WeakPolarHBondContact CB-O 3.4Å; N829-F832 PolarHBondContact O-N 2.03Å; P830-F832 VanDerWaalsContact C-N 3.31Å; P830-F832 PolarHBondContact O-N 3.02Å; F832-E839 CarbonylContact C-O 3.47Å; F832-E839 VanDerWaalsContact CA-O 3.3Å; F832-E839 WeakPolarHBondContact CA-O 3.09Å; F832-R840 HydrophobicContact CD1-CB 4.39Å; F832-R840 HydrophobicContact CE1-CB 4.24Å; F832-R840 HydrophobicContact CE1-CG 4.35Å
833Y82.1Confident78.8Confident76 Ų7659.8 Ų59.830%0.29834%0.34SS..EExtended strand (participates in β ladder)trans-146.5-174.7175.277.7-78.6000111.7C837 E839 R840 C850Y833-C837 CarbonylContact O-C 3.48Å; Y833-C837 WeakPolarHBondContact O-CA 3.01Å; Y833-E839 HydrophobicContact CD1-CB 3.98Å; Y833-E839 WeakPolarHBondContact CD1-O 3.41Å; Y833-E839 HydrophobicContact CD2-CB 4.44Å; Y833-E839 HydrophobicContact CE1-CB 3.56Å; Y833-E839 HydrophobicContact CE2-CB 4.01Å; Y833-E839 VanDerWaalsContact CE2-OE2 3.26Å; Y833-E839 WeakPolarHBondContact CE2-OE2 3.46Å; Y833-E839 HydrophobicContact CG-CB 4.4Å; Y833-E839 PolarHBondContact N-O 3.31Å; Y833-E839 PolarHBondContact O-N 3.27Å; Y833-E839 PolarHBondContact OH-OE2 3.32Å; Y833-R840 WeakPolarHBondContact CE1-O 3.46Å; Y833-C850 VanDerWaalsContact CD1-SG 3.56Å
834G77.9Confident79Confident27 Ų2757.2 Ų57.228%0.27833%0.334SS..SBendtrans90.8161.2-178.500000112.5A836 C837G834-A836 PolarHBondContact O-N 3.41Å; G834-A836 VanDerWaalsContact O-N 3.11Å; G834-C837 PolarHBondContact O-N 3.35Å
835T76.4Confident79.5Confident140 Ų14061.6 Ų61.686%0.85935%0.346SS*.THydrogen-bonded Turntrans-63.4-20.3-171.449.40000114.7C826C826-T835 PolarHBondContact SG-O 2.85Å; C826-T835 VanDerWaalsContact SG-O 3.42Å
836A78.9Confident79.9Confident19 Ų1960.3 Ų60.316%0.15733%0.333CS..THydrogen-bonded Turntrans-112.87.2174.800000113.6K814 G834 T838K814-A836 PolarHBondContact N-O 3.37Å; G834-A836 PolarHBondContact O-N 3.41Å; G834-A836 VanDerWaalsContact O-N 3.11Å; A836-T838 HydrophobicContact CB-CG2 4.11Å; A836-T838 PolarHBondContact O-N 2.78Å
837C81.8Confident79.8Confident1 Ų159.6 Ų59.61%0.00733%0.329CS..SBendtrans56.627.7-175.4-540000115N815 S817 C826 C828 Y833 G834N815-C837 PolarHBondContact ND2-O 3.26Å; S817-C837 VanDerWaalsContact CB-SG 3.56Å; S817-C837 PolarHBondContact OG-SG 3.09Å; C826-C837 VanDerWaalsContact CB-SG 3.51Å; C828-C837 WeakPolarHBondContact CA-SG 3.06Å; C828-C837 HydrophobicContact CB-CB 3.69Å; C828-C837 WeakPolarHBondContact CB-SG 3.42Å; C828-C837 PolarHBondContact N-SG 3.2Å; C828-C837 VanDerWaalsContact N-SG 3.38Å; C828-C837 WeakPolarHBondContact SG-CA 3.47Å; C828-C837 WeakPolarHBondContact SG-CB 2.96Å; C828-C837 CovalentContact SG-SG 2.04Å; C828-C837 PolarHBondContact SG-SG 3.41Å; Y833-C837 CarbonylContact O-C 3.48Å; Y833-C837 WeakPolarHBondContact O-CA 3.01Å; G834-C837 PolarHBondContact O-N 3.35Å
838T80.7Confident79.9Confident76 Ų7660.7 Ų60.747%0.46633%0.332SS..  trans-86.4-24.4-178.941.50000114.2K814 A836K814-T838 HydrophobicContact CB-CG2 3.79Å; K814-T838 HydrophobicContact CG-CG2 3.55Å; A836-T838 HydrophobicContact CB-CG2 4.11Å; A836-T838 PolarHBondContact O-N 2.78Å
839E82.8Confident79.5Confident96 Ų9665.2 Ų65.245%0.44935%0.352SS..EExtended strand (participates in β ladder)trans-90.5125-174-67.4174.8-133.400109.7F832 Y833F832-E839 CarbonylContact C-O 3.47Å; F832-E839 VanDerWaalsContact CA-O 3.3Å; F832-E839 WeakPolarHBondContact CA-O 3.09Å; Y833-E839 HydrophobicContact CD1-CB 3.98Å; Y833-E839 WeakPolarHBondContact CD1-O 3.41Å; Y833-E839 HydrophobicContact CD2-CB 4.44Å; Y833-E839 HydrophobicContact CE1-CB 3.56Å; Y833-E839 HydrophobicContact CE2-CB 4.01Å; Y833-E839 VanDerWaalsContact CE2-OE2 3.26Å; Y833-E839 WeakPolarHBondContact CE2-OE2 3.46Å; Y833-E839 HydrophobicContact CG-CB 4.4Å; Y833-E839 PolarHBondContact N-O 3.31Å; Y833-E839 PolarHBondContact O-N 3.27Å; Y833-E839 PolarHBondContact OH-OE2 3.32Å
840R81.3Confident79.6Confident163 Ų16362 Ų6262%0.61534%0.335SS*.EExtended strand (participates in β ladder)trans-78.6144.7175.3-165.3178.4-167.4-179.82.1109.4G831 F832 Y833G831-R840 WeakPolarHBondContact O-CA 3.48Å; G831-R840 WeakPolarHBondContact O-CG 3.42Å; F832-R840 HydrophobicContact CD1-CB 4.39Å; F832-R840 HydrophobicContact CE1-CB 4.24Å; F832-R840 HydrophobicContact CE1-CG 4.35Å; Y833-R840 WeakPolarHBondContact CE1-O 3.46Å
841C83Confident79.8Confident13 Ų1366.3 Ų66.39%0.08835%0.353CS..PPolyproline II helixtrans-48.2135-175.7-65.40000113.3G831 R845 C850 P864G831-C841 WeakPolarHBondContact CA-SG 3.39Å; G831-C841 PolarHBondContact O-N 3.3Å; G831-C841 PolarHBondContact O-SG 3.02Å; G831-C841 VanDerWaalsContact O-SG 3.4Å; C841-R845 WeakPolarHBondContact CB-O 3.39Å; C841-C850 WeakPolarHBondContact CA-SG 3.37Å; C841-C850 HydrophobicContact CB-CB 3.69Å; C841-C850 WeakPolarHBondContact CB-SG 3.2Å; C841-C850 VanDerWaalsContact SG-CA 3.55Å; C841-C850 WeakPolarHBondContact SG-CB 3.02Å; C841-C850 CovalentContact SG-SG 2.02Å; C841-C850 PolarHBondContact SG-SG 3.39Å; C841-P864 HydrophobicContact CB-CB 4.26Å
842P81Confident80Confident51 Ų5170.7 Ų70.733%0.33137%0.373SS..PPolyproline II helixtrans-67.5150.8179.930.2-35.9000110.4G844 R845P842-G844 PolarHBondContact O-N 3.06Å; P842-R845 HydrophobicContact CG-CB 4.44Å; P842-R845 PolarHBondContact O-N 3.44Å; P842-R845 VanDerWaalsContact O-N 3.11Å
843P77Confident79.8Confident141 Ų14173.9 Ų73.992%0.91639%0.392SS*.THydrogen-bonded Turntrans-50.3129.2-177.8-29.435.9000113.1
844G78.3Confident79.8Confident35 Ų3571.3 Ų71.336%0.36139%0.385SS..THydrogen-bonded Turntrans93.62.9-176.800000115.4P842 L853 C854P842-G844 PolarHBondContact O-N 3.06Å; G844-L853 WeakPolarHBondContact O-CD1 2.99Å; G844-C854 WeakPolarHBondContact O-CB 3.4Å; G844-C854 PolarHBondContact O-N 3.01Å
845R86.2Confident79.9Confident106 Ų10673.4 Ų73.440%0.439%0.392SS..EExtended strand (participates in β ladder)trans-130.1149.3176.6-72.3176.2173-83.2-2.8113C841 P842 C850 Q852 L853C841-R845 WeakPolarHBondContact CB-O 3.39Å; P842-R845 HydrophobicContact CG-CB 4.44Å; P842-R845 PolarHBondContact O-N 3.44Å; P842-R845 VanDerWaalsContact O-N 3.11Å; R845-C850 HydrophobicContact CB-CB 4.19Å; R845-C850 WeakPolarHBondContact CB-O 3.03Å; R845-C850 WeakPolarHBondContact CD-O 3.42Å; R845-C850 PolarHBondContact NH1-O 2.7Å; R845-Q852 CarbonylContact C-O 3.04Å; R845-Q852 VanDerWaalsContact CA-O 3.25Å; R845-Q852 WeakPolarHBondContact CA-O 3.25Å; R845-L853 HydrophobicContact CG-CD1 4.2Å
846Y84.2Confident80.1Confident49 Ų4968.1 Ų68.119%0.19236%0.361CS..EExtended strand (participates in β ladder)trans-148.2175-178.477.2-86.3000113C850 Q852 D863 P864Y846-C850 CarbonylContact O-C 3.5Å; Y846-C850 WeakPolarHBondContact O-CA 3.29Å; Y846-Q852 HydrophobicContact CD1-CB 3.91Å; Y846-Q852 HydrophobicContact CD2-CB 4.14Å; Y846-Q852 HydrophobicContact CE1-CB 3.62Å; Y846-Q852 HydrophobicContact CE2-CB 3.85Å; Y846-Q852 HydrophobicContact CE2-CG 4.36Å; Y846-Q852 HydrophobicContact CG-CB 4.16Å; Y846-Q852 PolarHBondContact N-O 2.85Å; Y846-Q852 WeakPolarHBondContact O-CB 3.43Å; Y846-Q852 PolarHBondContact O-N 3.05Å; Y846-Q852 VanDerWaalsContact O-N 3.1Å; Y846-Q852 PolarHBondContact OH-OE1 2.03Å; Y846-D863 WeakPolarHBondContact CB-O 3.44Å; Y846-P864 CarbonylContact C-O 3.33Å; Y846-P864 VanDerWaalsContact CA-O 3.23Å; Y846-P864 WeakPolarHBondContact CA-O 3.43Å; Y846-P864 WeakPolarHBondContact CB-O 3.03Å
847G79.4Confident79.6Confident5 Ų572.1 Ų72.15%0.05238%0.377CS..SBendtrans80.7-167.6173.800000114.3G831 Q849 C850 P864G831-G847 PolarHBondContact N-O 3.1Å; G847-Q849 PolarHBondContact O-N 3.3Å; G847-C850 PolarHBondContact O-N 2.95Å; G847-P864 PolarHBondContact N-O 2.04Å
848D76.8Confident78.9Confident98 Ų9875.8 Ų75.852%0.52440%0.397SS..G310 helixtrans-56.3126179.6-69.8-59.3000112P830 C850 M851P830-D848 WeakPolarHBondContact CD-OD1 3.01Å; P830-D848 WeakPolarHBondContact CG-OD1 3.42Å; D848-C850 PolarHBondContact O-N 3.02Å; D848-M851 PolarHBondContact O-N 2.85Å
849Q71.5Confident78.1Confident109 Ų10975.3 Ų75.351%0.50941%0.407SS..G310 helixtrans48.323.9-173.9-58.8-170.8-10.100114.6G847 M851G847-Q849 PolarHBondContact O-N 3.3Å; Q849-M851 HydrophobicContact CB-CE 4.15Å; Q849-M851 HydrophobicContact CB-CG 4.2Å; Q849-M851 PolarHBondContact O-N 3.3Å
850C81.1Confident77.6Confident6 Ų671.3 Ų71.34%0.04139%0.391CS..G310 helixtrans59.629.3179.5-44.40000114.3Y833 C841 R845 Y846 G847 D848Y833-C850 VanDerWaalsContact CD1-SG 3.56Å; C841-C850 WeakPolarHBondContact CA-SG 3.37Å; C841-C850 HydrophobicContact CB-CB 3.69Å; C841-C850 WeakPolarHBondContact CB-SG 3.2Å; C841-C850 VanDerWaalsContact SG-CA 3.55Å; C841-C850 WeakPolarHBondContact SG-CB 3.02Å; C841-C850 CovalentContact SG-SG 2.02Å; C841-C850 PolarHBondContact SG-SG 3.39Å; R845-C850 HydrophobicContact CB-CB 4.19Å; R845-C850 WeakPolarHBondContact CB-O 3.03Å; R845-C850 WeakPolarHBondContact CD-O 3.42Å; R845-C850 PolarHBondContact NH1-O 2.7Å; Y846-C850 CarbonylContact O-C 3.5Å; Y846-C850 WeakPolarHBondContact O-CA 3.29Å; G847-C850 PolarHBondContact O-N 2.95Å; D848-C850 PolarHBondContact O-N 3.02Å
851M77.8Confident77.2Confident133 Ų13369.8 Ų69.866%0.65540%0.395SS*.  trans-79.6-20.7-175.1-67.3-64.8168.900113.7D848 Q849D848-M851 PolarHBondContact O-N 2.85Å; Q849-M851 HydrophobicContact CB-CE 4.15Å; Q849-M851 HydrophobicContact CB-CG 4.2Å; Q849-M851 PolarHBondContact O-N 3.3Å
852Q80.6Confident77.1Confident94 Ų9470.6 Ų70.644%0.43940%0.4SS..EExtended strand (participates in β ladder)trans-86.4149179.1-50.9-171.329.500110.9R845 Y846R845-Q852 CarbonylContact C-O 3.04Å; R845-Q852 VanDerWaalsContact CA-O 3.25Å; R845-Q852 WeakPolarHBondContact CA-O 3.25Å; Y846-Q852 HydrophobicContact CD1-CB 3.91Å; Y846-Q852 HydrophobicContact CD2-CB 4.14Å; Y846-Q852 HydrophobicContact CE1-CB 3.62Å; Y846-Q852 HydrophobicContact CE2-CB 3.85Å; Y846-Q852 HydrophobicContact CE2-CG 4.36Å; Y846-Q852 HydrophobicContact CG-CB 4.16Å; Y846-Q852 PolarHBondContact N-O 2.85Å; Y846-Q852 WeakPolarHBondContact O-CB 3.43Å; Y846-Q852 PolarHBondContact O-N 3.05Å; Y846-Q852 VanDerWaalsContact O-N 3.1Å; Y846-Q852 PolarHBondContact OH-OE1 2.03Å
853L77.6Confident77Confident113 Ų11369.9 Ų69.959%0.59239%0.394SS*.EExtended strand (participates in β ladder)trans-105.8125.9-176.2-165.678.9000110.4G844 R845G844-L853 WeakPolarHBondContact O-CD1 2.99Å; R845-L853 HydrophobicContact CG-CD1 4.2Å
854C80.7Confident77Confident22 Ų2264.3 Ų64.315%0.14936%0.358CS..  trans-63.3148.8177.8-64.90000111.9G844 C862G844-C854 WeakPolarHBondContact O-CB 3.4Å; G844-C854 PolarHBondContact O-N 3.01Å; C854-C862 HydrophobicContact CB-CB 3.57Å; C854-C862 WeakPolarHBondContact CB-SG 3.42Å; C854-C862 WeakPolarHBondContact SG-CB 3.06Å; C854-C862 CovalentContact SG-SG 2.03Å; C854-C862 PolarHBondContact SG-SG 3.24Å
855T80.5Confident76.9Confident71 Ų7168 Ų6844%0.43637%0.365SS..  trans-128.324.2-177.668.40000114.4R879T855-R879 PolarHBondContact O-NE 3.11Å; T855-R879 PolarHBondContact OG1-NE 2.03Å; T855-R879 PolarHBondContact OG1-NH2 3.37Å
856C81.3Confident76.6Confident30 Ų3066.9 Ų66.920%0.20337%0.367CS..  trans-71.2137.9174.5-46.70000110.9G860 C869C856-G860 VanDerWaalsContact CB-O 3.23Å; C856-G860 WeakPolarHBondContact CB-O 3.04Å; C856-C869 WeakPolarHBondContact CA-SG 3.47Å; C856-C869 HydrophobicContact CB-CB 3.79Å; C856-C869 WeakPolarHBondContact CB-SG 3.28Å; C856-C869 VanDerWaalsContact SG-CA 3.52Å; C856-C869 WeakPolarHBondContact SG-CB 3.41Å; C856-C869 CovalentContact SG-SG 2.03Å; C856-C869 PolarHBondContact SG-SG 2.04Å
857M67.5Low76.3Confident102 Ų10265.2 Ų65.250%0.50237%0.365SS..  trans-102.8171177.4-56.6-172.973.400110.1G859 G860 R879M857-G859 PolarHBondContact O-N 3.4Å; M857-G860 PolarHBondContact O-N 3.31Å; M857-R879 WeakPolarHBondContact CB-O 3.43Å; M857-R879 PolarHBondContact N-O 2.82Å
858N67.1Low76.5Confident79 Ų7968.8 Ų68.842%0.42239%0.386SS..THydrogen-bonded Turntrans52.129171.5-54.6-39.1000115.6W875 C880N858-W875 HydrophobicContact CB-CD2 3.83Å; N858-W875 HydrophobicContact CB-CE3 3.9Å; N858-W875 HydrophobicContact CB-CG 4.4Å; N858-W875 HydrophobicContact CB-CH2 4.28Å; N858-W875 HydrophobicContact CB-CZ2 4.21Å; N858-W875 HydrophobicContact CB-CZ3 4.13Å; N858-W875 VanDerWaalsContact ND2-CE3 3.35Å; N858-W875 WeakPolarHBondContact ND2-CZ3 3.37Å; N858-C880 PolarHBondContact ND2-O 3.17Å
859G63.8Low76.7Confident65 Ų6565.1 Ų65.167%0.6737%0.368SS*.THydrogen-bonded Turntrans82.68.8179.900000115.5M857 L861M857-G859 PolarHBondContact O-N 3.4Å; G859-L861 PolarHBondContact O-N 3.01Å
860G74Confident77.1Confident12 Ų1265.7 Ų65.712%0.12437%0.37CS..  trans-54.9131.6177.200000112.9C856 M857 C862 H870C856-G860 VanDerWaalsContact CB-O 3.23Å; C856-G860 WeakPolarHBondContact CB-O 3.04Å; M857-G860 PolarHBondContact O-N 3.31Å; G860-C862 PolarHBondContact O-N 3.39Å; G860-H870 CarbonylContact C-O 3.27Å; G860-H870 WeakPolarHBondContact CA-O 3.34Å
861L71.1Confident77Confident132 Ų13265.8 Ų65.869%0.69137%0.371SS*.EExtended strand (participates in β ladder)trans-80.7113.6-177.2-69.1174.5000110.2G859 H870G859-L861 PolarHBondContact O-N 3.01Å; L861-H870 HydrophobicContact CB-CB 4.36Å; L861-H870 PolarHBondContact N-O 3.39Å; L861-H870 PolarHBondContact O-N 2.83Å
862C82.3Confident76.8Confident29 Ų2961.9 Ų61.920%0.19636%0.36CS..EExtended strand (participates in β ladder)trans-74.9129.4177.1-175.60000111.4C854 G860 P864 T868C854-C862 HydrophobicContact CB-CB 3.57Å; C854-C862 WeakPolarHBondContact CB-SG 3.42Å; C854-C862 WeakPolarHBondContact SG-CB 3.06Å; C854-C862 CovalentContact SG-SG 2.03Å; C854-C862 PolarHBondContact SG-SG 3.24Å; G860-C862 PolarHBondContact O-N 3.39Å; C862-P864 WeakPolarHBondContact O-CD 3.32Å; C862-T868 CarbonylContact C-O 3.52Å; C862-T868 WeakPolarHBondContact CA-O 3.38Å
863D78.8Confident76.6Confident37 Ų3758.4 Ų58.420%0.19835%0.348CS..  trans-65.4121168.9-175.9-45.7000110.4Y846 E865 N866 G867 T868Y846-D863 WeakPolarHBondContact CB-O 3.44Å; D863-E865 VanDerWaalsContact C-N 3.27Å; D863-E865 PolarHBondContact O-N 2.96Å; D863-E865 WeakPolarHBondContact OD1-CA 3.48Å; D863-E865 WeakPolarHBondContact OD1-CB 3.5Å; D863-E865 PolarHBondContact OD1-N 3.15Å; D863-N866 WeakPolarHBondContact CB-OD1 3.17Å; D863-N866 VanDerWaalsContact CG-CG 3.45Å; D863-N866 PolarHBondContact OD1-N 2.89Å; D863-N866 PolarHBondContact OD1-ND2 2.03Å; D863-N866 PolarHBondContact OD2-ND2 2.83Å; D863-G867 VanDerWaalsContact O-CA 3.29Å; D863-G867 WeakPolarHBondContact O-CA 3.32Å; D863-G867 PolarHBondContact O-N 3.23Å; D863-T868 PolarHBondContact N-O 3.33Å
864P76.7Confident76.3Confident24 Ų2453 Ų5316%0.15632%0.319CS..THydrogen-bonded Turntrans-64.5-21-178.8-26.337.6000115.9G831 C841 Y846 G847 C862G831-P864 VanDerWaalsContact CA-O 3.26Å; G831-P864 WeakPolarHBondContact CA-O 3.48Å; G831-P864 PolarHBondContact N-O 3.43Å; C841-P864 HydrophobicContact CB-CB 4.26Å; Y846-P864 CarbonylContact C-O 3.33Å; Y846-P864 VanDerWaalsContact CA-O 3.23Å; Y846-P864 WeakPolarHBondContact CA-O 3.43Å; Y846-P864 WeakPolarHBondContact CB-O 3.03Å; G847-P864 PolarHBondContact N-O 2.04Å; C862-P864 WeakPolarHBondContact O-CD 3.32Å
865E75.4Confident76.3Confident111 Ų11155.2 Ų55.252%0.51932%0.324SS..THydrogen-bonded Turntrans-88.6-49.2-179.2-60.8-172.9-172.100111.2P830 D863P830-E865 HydrophobicContact CB-CB 4.3Å; D863-E865 VanDerWaalsContact C-N 3.27Å; D863-E865 PolarHBondContact O-N 2.96Å; D863-E865 WeakPolarHBondContact OD1-CA 3.48Å; D863-E865 WeakPolarHBondContact OD1-CB 3.5Å; D863-E865 PolarHBondContact OD1-N 3.15Å
866N80.3Confident76.1Confident83 Ų8355.9 Ų55.944%0.44432%0.319SS..THydrogen-bonded Turntrans-115.7-10.1-169.662.859.5000115.6D863 T868D863-N866 WeakPolarHBondContact CB-OD1 3.17Å; D863-N866 VanDerWaalsContact CG-CG 3.45Å; D863-N866 PolarHBondContact OD1-N 2.89Å; D863-N866 PolarHBondContact OD1-ND2 2.03Å; D863-N866 PolarHBondContact OD2-ND2 2.83Å; N866-T868 VanDerWaalsContact C-N 3.35Å; N866-T868 PolarHBondContact O-N 3.16Å; N866-T868 WeakPolarHBondContact OD1-CB 3.35Å; N866-T868 VanDerWaalsContact OD1-CG2 3.27Å; N866-T868 WeakPolarHBondContact OD1-CG2 3.49Å; N866-T868 PolarHBondContact OD1-N 2.94Å; N866-T868 PolarHBondContact OD1-OG1 3.46Å
867G78.8Confident76Confident15 Ų1556 Ų5616%0.15533%0.326CS..  trans79.26.1175.400000116.2D863D863-G867 VanDerWaalsContact O-CA 3.29Å; D863-G867 WeakPolarHBondContact O-CA 3.32Å; D863-G867 PolarHBondContact O-N 3.23Å
868T82.4Confident76.4Confident79 Ų7955.5 Ų55.549%0.48533%0.332SS..  trans-68.7152.3175.658.50000112.2C862 D863 N866C862-T868 CarbonylContact C-O 3.52Å; C862-T868 WeakPolarHBondContact CA-O 3.38Å; D863-T868 PolarHBondContact N-O 3.33Å; N866-T868 VanDerWaalsContact C-N 3.35Å; N866-T868 PolarHBondContact O-N 3.16Å; N866-T868 WeakPolarHBondContact OD1-CB 3.35Å; N866-T868 VanDerWaalsContact OD1-CG2 3.27Å; N866-T868 WeakPolarHBondContact OD1-CG2 3.49Å; N866-T868 PolarHBondContact OD1-N 2.94Å; N866-T868 PolarHBondContact OD1-OG1 3.46Å
869C82.1Confident76.7Confident22 Ų2257.1 Ų57.115%0.14933%0.332CS..EExtended strand (participates in β ladder)trans-105.5113.8-172.3-61.50000112C856C856-C869 WeakPolarHBondContact CA-SG 3.47Å; C856-C869 HydrophobicContact CB-CB 3.79Å; C856-C869 WeakPolarHBondContact CB-SG 3.28Å; C856-C869 VanDerWaalsContact SG-CA 3.52Å; C856-C869 WeakPolarHBondContact SG-CB 3.41Å; C856-C869 CovalentContact SG-SG 2.03Å; C856-C869 PolarHBondContact SG-SG 2.04Å
870H79.6Confident77.5Confident120 Ų12054.1 Ų54.156%0.55630%0.301SS*.EExtended strand (participates in β ladder)trans-83.7118.6168.3-67.3-76000110.2G860 L861G860-H870 CarbonylContact C-O 3.27Å; G860-H870 WeakPolarHBondContact CA-O 3.34Å; L861-H870 HydrophobicContact CB-CB 4.36Å; L861-H870 PolarHBondContact N-O 3.39Å; L861-H870 PolarHBondContact O-N 2.83Å
871C79Confident77.5Confident9 Ų956.8 Ų56.86%0.06131%0.31CS..PPolyproline II helixtrans-89.9125.7-175.2-54.90000112W875 C880C871-W875 HydrophobicContact CB-CB 4.34Å; C871-C880 WeakPolarHBondContact CA-SG 3.41Å; C871-C880 HydrophobicContact CB-CB 3.72Å; C871-C880 WeakPolarHBondContact CB-SG 3.45Å; C871-C880 WeakPolarHBondContact SG-CA 3.21Å; C871-C880 WeakPolarHBondContact SG-CB 3.08Å; C871-C880 CovalentContact SG-SG 2.04Å; C871-C880 PolarHBondContact SG-SG 3.4Å
872A73Confident77.8Confident50 Ų5055.4 Ų55.441%0.41330%0.3SS..PPolyproline II helixtrans-58.5154.5169.400000110.9W875A872-W875 PolarHBondContact O-N 3.25Å
873A76.4Confident77.3Confident22 Ų2260.2 Ų60.218%0.18232%0.321CS..THydrogen-bonded Turntrans-51.2143.2176.200000112.5G890 E891 V908A873-G890 WeakPolarHBondContact CA-O 2.96Å; A873-E891 HydrophobicContact CB-CG 4.02Å; A873-V908 HydrophobicContact CB-CG1 3.69Å
874G71.9Confident77.2Confident0 Ų059 Ų590%032%0.316CS..THydrogen-bonded Turntrans90.2-10.5-17100000115M883 C884 G890 H907G874-M883 WeakPolarHBondContact O-CA 3.27Å; G874-C884 VanDerWaalsContact CA-SG 3.52Å; G874-C884 PolarHBondContact O-N 3.44Å; G874-C884 PolarHBondContact O-SG 3.33Å; G874-C884 VanDerWaalsContact O-SG 3.32Å; G874-G890 PolarHBondContact N-O 2.61Å; G874-H907 VanDerWaalsContact CA-O 3.28Å; G874-H907 WeakPolarHBondContact CA-O 3.4Å
875W79.6Confident76.9Confident67 Ų6763.2 Ų63.225%0.25433%0.333SS..EExtended strand (participates in β ladder)trans-127.1152-177.8-55.488.9000113N858 C871 A872 C880 H882 M883N858-W875 HydrophobicContact CB-CD2 3.83Å; N858-W875 HydrophobicContact CB-CE3 3.9Å; N858-W875 HydrophobicContact CB-CG 4.4Å; N858-W875 HydrophobicContact CB-CH2 4.28Å; N858-W875 HydrophobicContact CB-CZ2 4.21Å; N858-W875 HydrophobicContact CB-CZ3 4.13Å; N858-W875 VanDerWaalsContact ND2-CE3 3.35Å; N858-W875 WeakPolarHBondContact ND2-CZ3 3.37Å; C871-W875 HydrophobicContact CB-CB 4.34Å; A872-W875 PolarHBondContact O-N 3.25Å; W875-C880 HydrophobicContact CB-CB 4.29Å; W875-H882 CarbonylContact C-O 3.51Å; W875-H882 WeakPolarHBondContact CA-O 3.34Å; W875-M883 HydrophobicContact CE3-CB 4.26Å; W875-M883 HydrophobicContact CH2-CB 4.46Å; W875-M883 HydrophobicContact CZ3-CB 3.99Å
876R77.9Confident76.3Confident86 Ų8665.1 Ų65.133%0.32534%0.342SS..EExtended strand (participates in β ladder)trans-145.4168.4175.573.8-179.2-168.9-164.5-2110.9C880 E881 H882 E885R876-C880 CarbonylContact O-C 3.38Å; R876-E881 PolarHBondContact O-N 3.24Å; R876-H882 HydrophobicContact CG-CB 3.76Å; R876-H882 PolarHBondContact N-O 2.88Å; R876-H882 PolarHBondContact O-N 2.9Å; R876-E885 IonicContact CZ-OE1 3.16Å; R876-E885 IonicContact NH1-OE1 2.72Å; R876-E885 PolarHBondContact NH1-OE1 2.87Å; R876-E885 IonicContact NH2-OE1 2.7Å; R876-E885 PolarHBondContact NH2-OE1 2.85Å
877G78Confident75.4Confident33 Ų3365.9 Ų65.934%0.3435%0.346SS..SBendtrans111.7171.8176.100000113.2R879 C880 E881G877-R879 PolarHBondContact O-N 2.99Å; G877-C880 PolarHBondContact O-N 3.23Å; G877-E881 WeakPolarHBondContact CA-OE2 3.4Å
878S75.7Confident75.3Confident91 Ų9166.2 Ų66.264%0.63635%0.345SS*.THydrogen-bonded Turntrans-63.7-23-173.366.70000114.6E881S878-E881 PolarHBondContact N-OE1 3.14Å; S878-E881 PolarHBondContact N-OE2 3.11Å; S878-E881 PolarHBondContact OG-OE1 2.86Å
879R73.6Confident75Confident113 Ų11363.7 Ų63.743%0.42633%0.328SS..THydrogen-bonded Turntrans-13314.2-177.8-65.4172.2132.7168.82.2111.5T855 M857 G877 E881T855-R879 PolarHBondContact O-NE 3.11Å; T855-R879 PolarHBondContact OG1-NE 2.03Å; T855-R879 PolarHBondContact OG1-NH2 3.37Å; M857-R879 WeakPolarHBondContact CB-O 3.43Å; M857-R879 PolarHBondContact N-O 2.82Å; G877-R879 PolarHBondContact O-N 2.99Å; R879-E881 VanDerWaalsContact C-N 3.3Å; R879-E881 VanDerWaalsContact C-OE2 3.3Å; R879-E881 WeakPolarHBondContact CA-OE2 3.39Å; R879-E881 PolarHBondContact N-OE2 3.06Å
880C79.9Confident74.4Confident1 Ų163 Ų631%0.00732%0.324CS..SBendtrans63.333.3-173.9-42.20000113.9N858 C871 W875 R876 G877N858-C880 PolarHBondContact ND2-O 3.17Å; C871-C880 WeakPolarHBondContact CA-SG 3.41Å; C871-C880 HydrophobicContact CB-CB 3.72Å; C871-C880 WeakPolarHBondContact CB-SG 3.45Å; C871-C880 WeakPolarHBondContact SG-CA 3.21Å; C871-C880 WeakPolarHBondContact SG-CB 3.08Å; C871-C880 CovalentContact SG-SG 2.04Å; C871-C880 PolarHBondContact SG-SG 3.4Å; W875-C880 HydrophobicContact CB-CB 4.29Å; R876-C880 CarbonylContact O-C 3.38Å; G877-C880 PolarHBondContact O-N 3.23Å
881E74.7Confident73.9Confident69 Ų6963.9 Ų63.932%0.32233%0.329SS..  trans-81.7-14.6-170.967.9-83-144.800114.5R876 G877 S878 R879R876-E881 PolarHBondContact O-N 3.24Å; G877-E881 WeakPolarHBondContact CA-OE2 3.4Å; S878-E881 PolarHBondContact N-OE1 3.14Å; S878-E881 PolarHBondContact N-OE2 3.11Å; S878-E881 PolarHBondContact OG-OE1 2.86Å; R879-E881 VanDerWaalsContact C-N 3.3Å; R879-E881 VanDerWaalsContact C-OE2 3.3Å; R879-E881 WeakPolarHBondContact CA-OE2 3.39Å; R879-E881 PolarHBondContact N-OE2 3.06Å
882H77.7Confident73.4Confident102 Ų10268.2 Ų68.247%0.47235%0.351SS..EExtended strand (participates in β ladder)trans-113.4134.8177.9-62.6-81.7000112.2W875 R876W875-H882 CarbonylContact C-O 3.51Å; W875-H882 WeakPolarHBondContact CA-O 3.34Å; R876-H882 HydrophobicContact CG-CB 3.76Å; R876-H882 PolarHBondContact N-O 2.88Å; R876-H882 PolarHBondContact O-N 2.9Å
883M71Confident73.5Confident131 Ų13166.4 Ų66.465%0.64534%0.335SS*.EExtended strand (participates in β ladder)trans-74.5162.5165.770.7-168.2-169.200111.7G874 W875G874-M883 WeakPolarHBondContact O-CA 3.27Å; W875-M883 HydrophobicContact CE3-CB 4.26Å; W875-M883 HydrophobicContact CH2-CB 4.46Å; W875-M883 HydrophobicContact CZ3-CB 3.99Å
884C77.4Confident73.4Confident12 Ų1268.8 Ų68.88%0.08136%0.362CS..PPolyproline II helixtrans-65.6152.1173-65.20000113.7G874 C893 H907G874-C884 VanDerWaalsContact CA-SG 3.52Å; G874-C884 PolarHBondContact O-N 3.44Å; G874-C884 PolarHBondContact O-SG 3.33Å; G874-C884 VanDerWaalsContact O-SG 3.32Å; C884-C893 WeakPolarHBondContact CA-SG 3.37Å; C884-C893 HydrophobicContact CB-CB 3.77Å; C884-C893 WeakPolarHBondContact CB-SG 3.28Å; C884-C893 WeakPolarHBondContact SG-CA 3.35Å; C884-C893 WeakPolarHBondContact SG-CB 3.43Å; C884-C893 CovalentContact SG-SG 2.03Å; C884-C893 PolarHBondContact SG-SG 2.84Å; C884-H907 HydrophobicContact CB-CB 4.49Å
885E69.7Low73.6Confident112 Ų11276.8 Ų76.852%0.52339%0.392SS..PPolyproline II helixtrans-80154.7176.6-70.6169.2-147.500110.9R876 N887 T888R876-E885 IonicContact CZ-OE1 3.16Å; R876-E885 IonicContact NH1-OE1 2.72Å; R876-E885 PolarHBondContact NH1-OE1 2.87Å; R876-E885 IonicContact NH2-OE1 2.7Å; R876-E885 PolarHBondContact NH2-OE1 2.85Å; E885-N887 PolarHBondContact O-N 2.84Å; E885-T888 PolarHBondContact N-OG1 2.03Å; E885-T888 PolarHBondContact O-N 2.88Å; E885-T888 PolarHBondContact O-OG1 3.22Å
886E62.7Low73.3Confident150 Ų15083.2 Ų83.270%0.70142%0.416SS*.THydrogen-bonded Turntrans-56.2133.8-173.5-70.2-161.3125.700112.6T888 K904E886-T888 VanDerWaalsContact C-N 3.3Å; E886-K904 IonicContact OE1-NZ 3.4Å; E886-K904 PolarHBondContact OE1-NZ 3.43Å
887N62.8Low73Confident99 Ų9980.3 Ų80.353%0.52941%0.409SS..THydrogen-bonded Turntrans69.314.3-172.9-43.6-75.1000115.7E885 R896 C897E885-N887 PolarHBondContact O-N 2.84Å; N887-R896 VanDerWaalsContact O-CA 3.3Å; N887-R896 WeakPolarHBondContact O-CA 3.04Å; N887-C897 PolarHBondContact O-N 3.44Å; N887-C897 VanDerWaalsContact O-N 3.13Å
888T77.1Confident72.5Confident23 Ų2384.4 Ų84.414%0.14143%0.432CS..EExtended strand (participates in β ladder)trans-116.3147.3169.366.50000112.9E885 E886 R895 R896E885-T888 PolarHBondContact N-OG1 2.03Å; E885-T888 PolarHBondContact O-N 2.88Å; E885-T888 PolarHBondContact O-OG1 3.22Å; E886-T888 VanDerWaalsContact C-N 3.3Å; T888-R895 CarbonylContact C-O 3.57Å; T888-R895 WeakPolarHBondContact CA-O 3.08Å; T888-R896 HydrophobicContact CG2-CG 4.24Å
889F74.5Confident72.1Confident26 Ų2681.7 Ų81.711%0.11441%0.413CS..EExtended strand (participates in β ladder)trans-150.8172.2-175.876.7-91000114.4C893 G894 R895 R896 H907 T909 G910F889-C893 CarbonylContact O-C 3.56Å; F889-C893 WeakPolarHBondContact O-CA 3.35Å; F889-G894 PolarHBondContact O-N 2.95Å; F889-R895 HydrophobicContact CD1-CB 3.71Å; F889-R895 HydrophobicContact CD2-CB 3.96Å; F889-R895 HydrophobicContact CE1-CB 3.45Å; F889-R895 VanDerWaalsContact CE1-CB 3.45Å; F889-R895 HydrophobicContact CE2-CB 3.7Å; F889-R895 VanDerWaalsContact CE2-CD 3.41Å; F889-R895 HydrophobicContact CE2-CG 4.18Å; F889-R895 HydrophobicContact CG-CB 3.98Å; F889-R895 HydrophobicContact CZ-CB 3.45Å; F889-R895 VanDerWaalsContact CZ-CB 3.45Å; F889-R895 HydrophobicContact CZ-CG 4.19Å; F889-R895 PolarHBondContact N-O 3.05Å; F889-R895 PolarHBondContact O-N 3.46Å; F889-R896 WeakPolarHBondContact CE1-O 3.48Å; F889-H907 WeakPolarHBondContact CA-O 3.44Å; F889-H907 WeakPolarHBondContact CB-O 3.05Å; F889-T909 VanDerWaalsContact CD2-O 3.29Å; F889-T909 WeakPolarHBondContact CD2-O 3.47Å; F889-T909 WeakPolarHBondContact CE2-O 3.43Å; F889-G910 VanDerWaalsContact CD1-CA 3.42Å; F889-G910 VanDerWaalsContact CD2-CA 3.46Å; F889-G910 VanDerWaalsContact CD2-N 3.28Å
890G69.8Low71.9Confident8 Ų878.3 Ų78.38%0.08241%0.407CS..SBendtrans91.7-175175.700000113.9A873 G874 N892 C893 H907 V908A873-G890 WeakPolarHBondContact CA-O 2.96Å; G874-G890 PolarHBondContact N-O 2.61Å; G890-N892 PolarHBondContact O-N 2.82Å; G890-C893 PolarHBondContact O-N 2.88Å; G890-H907 PolarHBondContact N-O 3.24Å; G890-V908 WeakPolarHBondContact CA-O 3.3Å; G890-V908 PolarHBondContact N-O 2.83Å
891E70.2Confident70.7Confident138 Ų13886.4 Ų86.465%0.64545%0.449SS*.G310 helixtrans-62.5129.1175.1-66.4-156.4158.200110.8A873 C893 G894A873-E891 HydrophobicContact CB-CG 4.02Å; E891-C893 PolarHBondContact O-N 3.28Å; E891-G894 PolarHBondContact O-N 3.01Å
892N67Low69.9Low99 Ų9991.3 Ų91.353%0.52948%0.477SS..G310 helixtrans49.326.4-170.5-63.2-70000114.2G890 G894G890-N892 PolarHBondContact O-N 2.82Å; N892-G894 VanDerWaalsContact C-N 3.29Å; N892-G894 PolarHBondContact O-N 2.8Å
893C75.5Confident69.2Low13 Ų1388 Ų889%0.08847%0.465CS..G310 helixtrans62.925.9175.1-42.50000115.3C884 F889 G890 E891 R895C884-C893 WeakPolarHBondContact CA-SG 3.37Å; C884-C893 HydrophobicContact CB-CB 3.77Å; C884-C893 WeakPolarHBondContact CB-SG 3.28Å; C884-C893 WeakPolarHBondContact SG-CA 3.35Å; C884-C893 WeakPolarHBondContact SG-CB 3.43Å; C884-C893 CovalentContact SG-SG 2.03Å; C884-C893 PolarHBondContact SG-SG 2.84Å; F889-C893 CarbonylContact O-C 3.56Å; F889-C893 WeakPolarHBondContact O-CA 3.35Å; G890-C893 PolarHBondContact O-N 2.88Å; E891-C893 PolarHBondContact O-N 3.28Å; C893-R895 PolarHBondContact O-N 3.43Å; C893-R895 VanDerWaalsContact O-N 3.09Å
894G74.5Confident68.8Low71 Ų7188.3 Ų88.373%0.73246%0.462SS*.  trans-713-170.600000117.8F889 E891 N892F889-G894 PolarHBondContact O-N 2.95Å; E891-G894 PolarHBondContact O-N 3.01Å; N892-G894 VanDerWaalsContact C-N 3.29Å; N892-G894 PolarHBondContact O-N 2.8Å
895R76.2Confident68.6Low168 Ų16888.8 Ų88.863%0.63447%0.465SS*.EExtended strand (participates in β ladder)trans-127159.6-176.5-60.7-179.9177.5-178.20.4111.8T888 F889 C893T888-R895 CarbonylContact C-O 3.57Å; T888-R895 WeakPolarHBondContact CA-O 3.08Å; F889-R895 HydrophobicContact CD1-CB 3.71Å; F889-R895 HydrophobicContact CD2-CB 3.96Å; F889-R895 HydrophobicContact CE1-CB 3.45Å; F889-R895 VanDerWaalsContact CE1-CB 3.45Å; F889-R895 HydrophobicContact CE2-CB 3.7Å; F889-R895 VanDerWaalsContact CE2-CD 3.41Å; F889-R895 HydrophobicContact CE2-CG 4.18Å; F889-R895 HydrophobicContact CG-CB 3.98Å; F889-R895 HydrophobicContact CZ-CB 3.45Å; F889-R895 VanDerWaalsContact CZ-CB 3.45Å; F889-R895 HydrophobicContact CZ-CG 4.19Å; F889-R895 PolarHBondContact N-O 3.05Å; F889-R895 PolarHBondContact O-N 3.46Å; C893-R895 PolarHBondContact O-N 3.43Å; C893-R895 VanDerWaalsContact O-N 3.09Å
896R73.4Confident68.6Low202 Ų20285.3 Ų85.376%0.76245%0.45SS*.EExtended strand (participates in β ladder)trans-121.1143.4177.7-78.5-176.6176.6-118.1-3112.3N887 T888 F889N887-R896 VanDerWaalsContact O-CA 3.3Å; N887-R896 WeakPolarHBondContact O-CA 3.04Å; T888-R896 HydrophobicContact CG2-CG 4.24Å; F889-R896 WeakPolarHBondContact CE1-O 3.48Å
897C71.3Confident68.9Low25 Ų2582 Ų8217%0.16943%0.434CS..  trans-80.5156.2-177.8-51.70000113.6N887 C905N887-C897 PolarHBondContact O-N 3.44Å; N887-C897 VanDerWaalsContact O-N 3.13Å; C897-C905 HydrophobicContact CB-CB 3.55Å; C897-C905 WeakPolarHBondContact CB-SG 3.47Å; C897-C905 WeakPolarHBondContact SG-CB 3.39Å; C897-C905 CovalentContact SG-SG 2.03Å; C897-C905 PolarHBondContact SG-SG 3.35Å
898S68.7Low69.3Low119 Ų11979.9 Ų79.983%0.83243%0.425SS*.  trans-130.840.3-176.6-59.20000113.2
899C67.6Low69.2Low35 Ų3582.5 Ų82.524%0.23644%0.441CS..PPolyproline II helixtrans-85157.4-172.7-55.40000114.4V903 C912C899-V903 HydrophobicContact CB-CB 4.17Å; C899-V903 HydrophobicContact CB-CG1 4.32Å; C899-V903 WeakPolarHBondContact CB-O 3.28Å; C899-C912 WeakPolarHBondContact CA-SG 3.42Å; C899-C912 HydrophobicContact CB-CB 3.87Å; C899-C912 WeakPolarHBondContact CB-SG 3.05Å; C899-C912 WeakPolarHBondContact SG-CA 3.4Å; C899-C912 WeakPolarHBondContact SG-CB 3.45Å; C899-C912 CovalentContact SG-SG 2.04Å; C899-C912 PolarHBondContact SG-SG 2.87Å
900S67.6Low68.9Low42 Ų4281.9 Ų81.929%0.29444%0.442SS..PPolyproline II helixtrans-55.4150.6169.8-64.90000113N902 V903 S922S900-N902 PolarHBondContact O-N 3.06Å; S900-V903 WeakPolarHBondContact O-CB 3.32Å; S900-V903 PolarHBondContact O-N 3.39Å; S900-S922 WeakPolarHBondContact CB-O 2.95Å; S900-S922 WeakPolarHBondContact OG-CA 3.15Å; S900-S922 WeakPolarHBondContact OG-CB 3.24Å; S900-S922 PolarHBondContact OG-O 2.99Å
901L56.1Low68.9Low170 Ų17086.5 Ų86.589%0.8946%0.461SS*.THydrogen-bonded Turntrans-54.3130.3179.6-77.3164000111.7V903L901-V903 VanDerWaalsContact C-N 3.31Å; L901-V903 PolarHBondContact O-N 2.04Å
902N57.4Low69Low172 Ų17280.9 Ų80.992%0.9244%0.437SS*.THydrogen-bonded Turntrans71.4-0.6-171.8-57.6-38.7000117.4S900S900-N902 PolarHBondContact O-N 3.06Å
903V63.1Low69.1Low34 Ų3480.9 Ų80.921%0.20644%0.436CS..PPolyproline II helixtrans-88.7118.6169.9-176.70000109.6C899 S900 L901 C912C899-V903 HydrophobicContact CB-CB 4.17Å; C899-V903 HydrophobicContact CB-CG1 4.32Å; C899-V903 WeakPolarHBondContact CB-O 3.28Å; S900-V903 WeakPolarHBondContact O-CB 3.32Å; S900-V903 PolarHBondContact O-N 3.39Å; L901-V903 VanDerWaalsContact C-N 3.31Å; L901-V903 PolarHBondContact O-N 2.04Å; V903-C912 HydrophobicContact CG1-CB 3.87Å
904K63.3Low68.8Low137 Ų13780.7 Ų80.760%0.59644%0.435SS*.PPolyproline II helixtrans-77.4142172.3-67.2-158173.4-145.20110.2E886 I913E886-K904 IonicContact OE1-NZ 3.4Å; E886-K904 PolarHBondContact OE1-NZ 3.43Å; K904-I913 WeakPolarHBondContact O-CB 3.04Å; K904-I913 WeakPolarHBondContact O-CG1 3.26Å; K904-I913 PolarHBondContact O-N 3.04Å
905C71.3Confident68.4Low21 Ų2180.5 Ų80.514%0.14242%0.421CS..BIsolated β-bridgetrans-86157167.457.10000112C897 E911C897-C905 HydrophobicContact CB-CB 3.55Å; C897-C905 WeakPolarHBondContact CB-SG 3.47Å; C897-C905 WeakPolarHBondContact SG-CB 3.39Å; C897-C905 CovalentContact SG-SG 2.03Å; C897-C905 PolarHBondContact SG-SG 3.35Å; C905-E911 CarbonylContact C-O 3.27Å; C905-E911 VanDerWaalsContact CA-O 3.23Å; C905-E911 WeakPolarHBondContact CA-O 3.23Å
906D70Confident68.1Low40 Ų4076.2 Ų76.221%0.21442%0.415CS..PPolyproline II helixtrans-72.2139.4162.6177.5-107.7000111.5V908 T909 G910 E911 I913D906-V908 WeakPolarHBondContact OD1-CA 3.49Å; D906-V908 VanDerWaalsContact OD1-CB 3.23Å; D906-V908 WeakPolarHBondContact OD1-CB 3.47Å; D906-V908 PolarHBondContact OD1-N 3.46Å; D906-T909 PolarHBondContact OD1-N 3.43Å; D906-T909 PolarHBondContact OD1-OG1 2.92Å; D906-G910 WeakPolarHBondContact O-CA 3.28Å; D906-G910 PolarHBondContact O-N 3.12Å; D906-E911 PolarHBondContact N-O 2.88Å; D906-I913 HydrophobicContact CB-CD1 4.39Å; D906-I913 HydrophobicContact CB-CG1 4.46Å
907H69.3Low67.9Low79 Ų7967 Ų6737%0.36638%0.383SS..THydrogen-bonded Turntrans-81.9-14.5-175.364-61.6000114G874 C884 F889 G890G874-H907 VanDerWaalsContact CA-O 3.28Å; G874-H907 WeakPolarHBondContact CA-O 3.4Å; C884-H907 HydrophobicContact CB-CB 4.49Å; F889-H907 WeakPolarHBondContact CA-O 3.44Å; F889-H907 WeakPolarHBondContact CB-O 3.05Å; G890-H907 PolarHBondContact N-O 3.24Å
908V71Confident68.1Low56 Ų5669.3 Ų69.334%0.33939%0.39SS..THydrogen-bonded Turntrans-89.1-50.5175.4-175.60000109.6A873 G890 D906A873-V908 HydrophobicContact CB-CG1 3.69Å; G890-V908 WeakPolarHBondContact CA-O 3.3Å; G890-V908 PolarHBondContact N-O 2.83Å; D906-V908 WeakPolarHBondContact OD1-CA 3.49Å; D906-V908 VanDerWaalsContact OD1-CB 3.23Å; D906-V908 WeakPolarHBondContact OD1-CB 3.47Å; D906-V908 PolarHBondContact OD1-N 3.46Å
909T74.5Confident68.5Low78 Ų7867.8 Ų67.848%0.47937%0.367SS..THydrogen-bonded Turntrans-102.1-24-169.666.30000115F889 D906 E911F889-T909 VanDerWaalsContact CD2-O 3.29Å; F889-T909 WeakPolarHBondContact CD2-O 3.47Å; F889-T909 WeakPolarHBondContact CE2-O 3.43Å; D906-T909 PolarHBondContact OD1-N 3.43Å; D906-T909 PolarHBondContact OD1-OG1 2.92Å; T909-E911 VanDerWaalsContact C-N 3.29Å; T909-E911 WeakPolarHBondContact OG1-CB 3.44Å; T909-E911 PolarHBondContact OG1-N 3.16Å
910G70.1Confident68.5Low12 Ų1267.3 Ų67.312%0.12437%0.368CS..  trans82.6-0.8-173.500000115.1F889 D906F889-G910 VanDerWaalsContact CD1-CA 3.42Å; F889-G910 VanDerWaalsContact CD2-CA 3.46Å; F889-G910 VanDerWaalsContact CD2-N 3.28Å; D906-G910 WeakPolarHBondContact O-CA 3.28Å; D906-G910 PolarHBondContact O-N 3.12Å
911E68.5Low68.5Low105 Ų10574 Ų7449%0.49139%0.394SS..  trans-70.2142.4-177.3-169.6176.3171.100111.7C905 D906 T909C905-E911 CarbonylContact C-O 3.27Å; C905-E911 VanDerWaalsContact CA-O 3.23Å; C905-E911 WeakPolarHBondContact CA-O 3.23Å; D906-E911 PolarHBondContact N-O 2.88Å; T909-E911 VanDerWaalsContact C-N 3.29Å; T909-E911 WeakPolarHBondContact OG1-CB 3.44Å; T909-E911 PolarHBondContact OG1-N 3.16Å
912C72.9Confident69Low20 Ų2068.3 Ų68.314%0.13537%0.368CS..BIsolated β-bridgetrans-79.6124.2-177.2-57.90000111.1C899 V903 C914 E921C899-C912 WeakPolarHBondContact CA-SG 3.42Å; C899-C912 HydrophobicContact CB-CB 3.87Å; C899-C912 WeakPolarHBondContact CB-SG 3.05Å; C899-C912 WeakPolarHBondContact SG-CA 3.4Å; C899-C912 WeakPolarHBondContact SG-CB 3.45Å; C899-C912 CovalentContact SG-SG 2.04Å; C899-C912 PolarHBondContact SG-SG 2.87Å; V903-C912 HydrophobicContact CG1-CB 3.87Å; C912-C914 PolarHBondContact O-N 3.49Å; C912-C914 PolarHBondContact O-SG 3.35Å; C912-C914 VanDerWaalsContact O-SG 3.4Å; C912-E921 PolarHBondContact SG-O 2.88Å
913I68.2Low69.6Low99 Ų9960.6 Ų60.651%0.50833%0.328SS..  trans-80.683.4-172.7-54.4171.9000109.7K904 D906K904-I913 WeakPolarHBondContact O-CB 3.04Å; K904-I913 WeakPolarHBondContact O-CG1 3.26Å; K904-I913 PolarHBondContact O-N 3.04Å; D906-I913 HydrophobicContact CB-CD1 4.39Å; D906-I913 HydrophobicContact CB-CG1 4.46Å
914C70.5Confident70.1Confident9 Ų964.5 Ų64.56%0.06135%0.348CS..PPolyproline II helixtrans-67.1146.3-176.5-53.40000113.4C912 F918 C923 A934C912-C914 PolarHBondContact O-N 3.49Å; C912-C914 PolarHBondContact O-SG 3.35Å; C912-C914 VanDerWaalsContact O-SG 3.4Å; C914-F918 VanDerWaalsContact CB-O 3.32Å; C914-F918 WeakPolarHBondContact CB-O 3.25Å; C914-C923 WeakPolarHBondContact CA-SG 3.46Å; C914-C923 HydrophobicContact CB-CB 3.54Å; C914-C923 WeakPolarHBondContact CB-SG 3.4Å; C914-C923 VanDerWaalsContact SG-CA 3.5Å; C914-C923 WeakPolarHBondContact SG-CB 2.97Å; C914-C923 CovalentContact SG-SG 2.03Å; C914-C923 PolarHBondContact SG-SG 3.45Å; C914-A934 WeakPolarHBondContact O-CA 3.35Å; C914-A934 VanDerWaalsContact O-CB 3.24Å; C914-A934 WeakPolarHBondContact O-CB 3.22Å
915P66.2Low70.9Confident68 Ų6863 Ų6344%0.44234%0.343SS..PPolyproline II helixtrans-66.315617628.4-34.7000112.4G917 F918P915-G917 PolarHBondContact O-N 3.41Å; P915-F918 HydrophobicContact CG-CB 4.39Å; P915-F918 HydrophobicContact CG-CD2 4.19Å; P915-F918 PolarHBondContact O-N 3.2Å; P915-F918 VanDerWaalsContact O-N 3.15Å
916P69.3Low70.8Confident78 Ų7869.1 Ų69.151%0.50637%0.369SS..THydrogen-bonded Turntrans-58.4125.7-177.6-26.835.9000114.3
917G69.9Low71.1Confident9 Ų968 Ų689%0.09336%0.364CS..THydrogen-bonded Turntrans102.8-5-17600000114.5P915 C927 G933P915-G917 PolarHBondContact O-N 3.41Å; G917-C927 VanDerWaalsContact CA-SG 3.52Å; G917-C927 PolarHBondContact O-N 2.03Å; G917-C927 PolarHBondContact O-SG 3.26Å; G917-C927 VanDerWaalsContact O-SG 3.35Å; G917-G933 PolarHBondContact N-O 3.08Å
918F74.2Confident71.3Confident73 Ų7366.9 Ų66.932%0.3237%0.366SS..EExtended strand (participates in β ladder)trans-129.5151.7-175.8-63.4-93.9000114.1C914 P915 C923 E925 Q926 G935 C936C914-F918 VanDerWaalsContact CB-O 3.32Å; C914-F918 WeakPolarHBondContact CB-O 3.25Å; P915-F918 HydrophobicContact CG-CB 4.39Å; P915-F918 HydrophobicContact CG-CD2 4.19Å; P915-F918 PolarHBondContact O-N 3.2Å; P915-F918 VanDerWaalsContact O-N 3.15Å; F918-C923 WeakPolarHBondContact CB-O 3.46Å; F918-E925 CarbonylContact C-O 3.55Å; F918-E925 WeakPolarHBondContact CA-O 3.29Å; F918-Q926 HydrophobicContact CD1-CG 4.18Å; F918-Q926 HydrophobicContact CE1-CG 3.8Å; F918-Q926 HydrophobicContact CZ-CG 4.43Å; F918-G935 CarbonylContact O-C 3.2Å; F918-G935 WeakPolarHBondContact O-CA 3.43Å; F918-G935 PolarHBondContact O-N 2.99Å; F918-G935 VanDerWaalsContact O-N 3.08Å; F918-C936 PolarHBondContact O-N 2.9Å
919Y77.3Confident71.2Confident87 Ų8769.9 Ų69.934%0.34138%0.38SS..EExtended strand (participates in β ladder)trans-149.1-173.6177.978.4-75.1000112.5C923 D924 E925 Q926 G935 C936Y919-C923 CarbonylContact O-C 3.47Å; Y919-C923 VanDerWaalsContact O-C 3.32Å; Y919-C923 WeakPolarHBondContact O-CA 3.22Å; Y919-D924 PolarHBondContact O-N 2.85Å; Y919-E925 HydrophobicContact CD1-CB 3.81Å; Y919-E925 WeakPolarHBondContact CD1-O 3.18Å; Y919-E925 HydrophobicContact CD2-CB 4.48Å; Y919-E925 HydrophobicContact CE1-CB 3.49Å; Y919-E925 VanDerWaalsContact CE1-CB 3.49Å; Y919-E925 HydrophobicContact CE2-CB 4.15Å; Y919-E925 WeakPolarHBondContact CE2-OE2 3.29Å; Y919-E925 HydrophobicContact CG-CB 4.31Å; Y919-E925 PolarHBondContact N-O 2.87Å; Y919-E925 PolarHBondContact O-N 2.96Å; Y919-E925 PolarHBondContact OH-OE2 3.11Å; Y919-Q926 WeakPolarHBondContact CE1-O 3.32Å; Y919-G935 WeakPolarHBondContact CB-O 3.44Å; Y919-C936 HydrophobicContact CD1-CB 4.15Å; Y919-C936 WeakPolarHBondContact CD1-SG 3.45Å; Y919-C936 HydrophobicContact CG-CB 4.24Å
920G68.8Low70.9Confident25 Ų2574.8 Ų74.826%0.25839%0.391SS..SBendtrans98.6161.5-176.500000112S922 C923G920-S922 PolarHBondContact O-N 2.81Å; G920-S922 VanDerWaalsContact O-N 3.16Å; G920-C923 PolarHBondContact O-N 2.94Å
921E67Low71.3Confident183 Ų18375.8 Ų75.886%0.85539%0.394SS*.THydrogen-bonded Turntrans-57.4-32.9-176.2-69.2-164.1140.200113.2C912C912-E921 PolarHBondContact SG-O 2.88Å
922S65.7Low71.8Confident49 Ų4973.3 Ų73.334%0.34338%0.381SS..THydrogen-bonded Turntrans-97-1.6176.659.90000114.3S900 G920 D924S900-S922 WeakPolarHBondContact CB-O 2.95Å; S900-S922 WeakPolarHBondContact OG-CA 3.15Å; S900-S922 WeakPolarHBondContact OG-CB 3.24Å; S900-S922 PolarHBondContact OG-O 2.99Å; G920-S922 PolarHBondContact O-N 2.81Å; G920-S922 VanDerWaalsContact O-N 3.16Å; S922-D924 WeakPolarHBondContact CB-OD2 3.42Å; S922-D924 PolarHBondContact OG-OD2 2.88Å
923C70Confident71.6Confident10 Ų1073 Ų737%0.06838%0.38CS..SBendtrans65.727.6-175.6-58.70000116.8C914 F918 Y919 G920C914-C923 WeakPolarHBondContact CA-SG 3.46Å; C914-C923 HydrophobicContact CB-CB 3.54Å; C914-C923 WeakPolarHBondContact CB-SG 3.4Å; C914-C923 VanDerWaalsContact SG-CA 3.5Å; C914-C923 WeakPolarHBondContact SG-CB 2.97Å; C914-C923 CovalentContact SG-SG 2.03Å; C914-C923 PolarHBondContact SG-SG 3.45Å; F918-C923 WeakPolarHBondContact CB-O 3.46Å; Y919-C923 CarbonylContact O-C 3.47Å; Y919-C923 VanDerWaalsContact O-C 3.32Å; Y919-C923 WeakPolarHBondContact O-CA 3.22Å; G920-C923 PolarHBondContact O-N 2.94Å
924D75.2Confident71.7Confident117 Ų11770.5 Ų70.563%0.62638%0.375SS*.  trans-97.3-13.1-175.3-62.2-58.7000115.6Y919 S922Y919-D924 PolarHBondContact O-N 2.85Å; S922-D924 WeakPolarHBondContact CB-OD2 3.42Å; S922-D924 PolarHBondContact OG-OD2 2.88Å
925E78.3Confident71.6Confident104 Ų10470.8 Ų70.849%0.48638%0.379SS..EExtended strand (participates in β ladder)trans-89.6141.8-175.3-65-176.2-142.300112.5F918 Y919F918-E925 CarbonylContact C-O 3.55Å; F918-E925 WeakPolarHBondContact CA-O 3.29Å; Y919-E925 HydrophobicContact CD1-CB 3.81Å; Y919-E925 WeakPolarHBondContact CD1-O 3.18Å; Y919-E925 HydrophobicContact CD2-CB 4.48Å; Y919-E925 HydrophobicContact CE1-CB 3.49Å; Y919-E925 VanDerWaalsContact CE1-CB 3.49Å; Y919-E925 HydrophobicContact CE2-CB 4.15Å; Y919-E925 WeakPolarHBondContact CE2-OE2 3.29Å; Y919-E925 HydrophobicContact CG-CB 4.31Å; Y919-E925 PolarHBondContact N-O 2.87Å; Y919-E925 PolarHBondContact O-N 2.96Å; Y919-E925 PolarHBondContact OH-OE2 3.11Å
926Q69.2Low71.9Confident151 Ų15168 Ų6871%0.70636%0.361SS*.EExtended strand (participates in β ladder)trans-89.3139.7-179.3-70.7-169.2-4400113.6F918 Y919F918-Q926 HydrophobicContact CD1-CG 4.18Å; F918-Q926 HydrophobicContact CE1-CG 3.8Å; F918-Q926 HydrophobicContact CZ-CG 4.43Å; Y919-Q926 WeakPolarHBondContact CE1-O 3.32Å
927C76.6Confident72Confident16 Ų1670.1 Ų70.111%0.10837%0.367CS..PPolyproline II helixtrans-54.4143.6-178.4-55.60000114.6G917 T931 C936 P950G917-C927 VanDerWaalsContact CA-SG 3.52Å; G917-C927 PolarHBondContact O-N 2.03Å; G917-C927 PolarHBondContact O-SG 3.26Å; G917-C927 VanDerWaalsContact O-SG 3.35Å; C927-T931 WeakPolarHBondContact CB-O 3.41Å; C927-C936 WeakPolarHBondContact CA-SG 3.23Å; C927-C936 HydrophobicContact CB-CB 3.87Å; C927-C936 WeakPolarHBondContact CB-SG 3.44Å; C927-C936 VanDerWaalsContact SG-CA 3.57Å; C927-C936 WeakPolarHBondContact SG-CB 3.08Å; C927-C936 CovalentContact SG-SG 2.02Å; C927-C936 PolarHBondContact SG-SG 2.92Å; C927-P950 HydrophobicContact CB-CB 3.92Å
928S74.1Confident71.8Confident56 Ų5670.5 Ų70.539%0.39237%0.371SS..PPolyproline II helixtrans-70164.9172.380.90000112.5Y930 T931S928-Y930 PolarHBondContact O-N 2.93Å; S928-Y930 PolarHBondContact OG-N 2.89Å; S928-T931 PolarHBondContact N-OG1 3.43Å; S928-T931 PolarHBondContact O-N 3.47Å; S928-T931 VanDerWaalsContact O-O 3.05Å; S928-T931 PolarHBondContact OG-N 3.32Å; S928-T931 PolarHBondContact OG-OG1 3.07Å
929N68.1Low71.7Confident118 Ų11872 Ų7263%0.63139%0.386SS*.THydrogen-bonded Turntrans-61-0.6174-81.3-8.6000115.6C948N929-C948 WeakPolarHBondContact O-CB 3.5Å
930Y68.9Low71.4Confident182 Ų18268.5 Ų68.571%0.71437%0.374SS*.THydrogen-bonded Turntrans-120.41.6177.1-51.5-72.3000113.3S928 C940S928-Y930 PolarHBondContact O-N 2.93Å; S928-Y930 PolarHBondContact OG-N 2.89Å; Y930-C940 VanDerWaalsContact O-CB 3.25Å; Y930-C940 WeakPolarHBondContact O-CB 3.48Å; Y930-C940 PolarHBondContact O-N 2.8Å
931T78.6Confident71.7Confident32 Ų3270.3 Ų70.320%0.19638%0.383CS..EExtended strand (participates in β ladder)trans-132.2151.7-17747.30000111.9C927 S928 C936 G938C927-T931 WeakPolarHBondContact CB-O 3.41Å; S928-T931 PolarHBondContact N-OG1 3.43Å; S928-T931 PolarHBondContact O-N 3.47Å; S928-T931 VanDerWaalsContact O-O 3.05Å; S928-T931 PolarHBondContact OG-N 3.32Å; S928-T931 PolarHBondContact OG-OG1 3.07Å; T931-C936 WeakPolarHBondContact CB-O 3.14Å; T931-G938 CarbonylContact C-O 3.43Å; T931-G938 VanDerWaalsContact CA-O 3.32Å; T931-G938 WeakPolarHBondContact CA-O 3.37Å
932Y79.4Confident72.1Confident54 Ų5462.9 Ų62.921%0.21235%0.351CS..EExtended strand (participates in β ladder)trans-152.1166.2-176.675.8-89000113.6C936 G938 C940 P950 G953Y932-C936 CarbonylContact O-C 3.32Å; Y932-C936 WeakPolarHBondContact O-CA 3.29Å; Y932-G938 WeakPolarHBondContact CD1-O 3.28Å; Y932-G938 WeakPolarHBondContact CE1-O 3.32Å; Y932-G938 PolarHBondContact N-O 3.49Å; Y932-G938 WeakPolarHBondContact O-CA 3.18Å; Y932-G938 PolarHBondContact O-N 3.35Å; Y932-C940 HydrophobicContact CD1-CB 3.89Å; Y932-C940 HydrophobicContact CE1-CB 4.37Å; Y932-P950 WeakPolarHBondContact CA-O 3.17Å; Y932-P950 WeakPolarHBondContact CB-O 3.02Å; Y932-G953 VanDerWaalsContact CD2-N 3.28Å
933G69.5Low72.4Confident12 Ų1266.4 Ų66.412%0.12436%0.361CS..SBendtrans82-164.6170.900000114G917 C936 P950G917-G933 PolarHBondContact N-O 3.08Å; G933-C936 PolarHBondContact O-N 2.98Å; G933-P950 PolarHBondContact N-O 2.87Å; G933-P950 VanDerWaalsContact N-O 3.13Å
934A69.1Low72.3Confident48 Ų4869.1 Ų69.140%0.39737%0.374SS..G310 helixtrans-65.5131.1-179.800000110.6C914 C936 L937C914-A934 WeakPolarHBondContact O-CA 3.35Å; C914-A934 VanDerWaalsContact O-CB 3.24Å; C914-A934 WeakPolarHBondContact O-CB 3.22Å; A934-C936 PolarHBondContact O-N 2.83Å; A934-L937 PolarHBondContact O-N 2.03Å
935G69Low71.8Confident14 Ų1471.7 Ų71.714%0.14439%0.388CS..G310 helixtrans62.410-174.400000114.2F918 Y919 L937F918-G935 CarbonylContact O-C 3.2Å; F918-G935 WeakPolarHBondContact O-CA 3.43Å; F918-G935 PolarHBondContact O-N 2.99Å; F918-G935 VanDerWaalsContact O-N 3.08Å; Y919-G935 WeakPolarHBondContact CB-O 3.44Å; G935-L937 PolarHBondContact O-N 3.46Å
936C72.3Confident71.5Confident9 Ų967.3 Ų67.36%0.06137%0.37CS..G310 helixtrans52.321.7-167.8-53.40000114.4F918 Y919 C927 T931 Y932 G933 A934 G938F918-C936 PolarHBondContact O-N 2.9Å; Y919-C936 HydrophobicContact CD1-CB 4.15Å; Y919-C936 WeakPolarHBondContact CD1-SG 3.45Å; Y919-C936 HydrophobicContact CG-CB 4.24Å; C927-C936 WeakPolarHBondContact CA-SG 3.23Å; C927-C936 HydrophobicContact CB-CB 3.87Å; C927-C936 WeakPolarHBondContact CB-SG 3.44Å; C927-C936 VanDerWaalsContact SG-CA 3.57Å; C927-C936 WeakPolarHBondContact SG-CB 3.08Å; C927-C936 CovalentContact SG-SG 2.02Å; C927-C936 PolarHBondContact SG-SG 2.92Å; T931-C936 WeakPolarHBondContact CB-O 3.14Å; Y932-C936 CarbonylContact O-C 3.32Å; Y932-C936 WeakPolarHBondContact O-CA 3.29Å; G933-C936 PolarHBondContact O-N 2.98Å; A934-C936 PolarHBondContact O-N 2.83Å; C936-G938 PolarHBondContact O-N 3.33Å
937L70.1Confident71.7Confident123 Ų12363.9 Ų63.964%0.64436%0.359SS*.  trans-68.1-19.1-175.6-64.9171.5000113.2A934 G935 V939A934-L937 PolarHBondContact O-N 2.03Å; G935-L937 PolarHBondContact O-N 3.46Å; L937-V939 PolarHBondContact O-N 3.31Å; L937-V939 VanDerWaalsContact O-N 3.08Å
938G66.8Low71.8Confident17 Ų1763.8 Ų63.818%0.17536%0.358CS..EExtended strand (participates in β ladder)trans-70.4100172.900000110.7T931 Y932 C936 C940T931-G938 CarbonylContact C-O 3.43Å; T931-G938 VanDerWaalsContact CA-O 3.32Å; T931-G938 WeakPolarHBondContact CA-O 3.37Å; Y932-G938 WeakPolarHBondContact CD1-O 3.28Å; Y932-G938 WeakPolarHBondContact CE1-O 3.32Å; Y932-G938 PolarHBondContact N-O 3.49Å; Y932-G938 WeakPolarHBondContact O-CA 3.18Å; Y932-G938 PolarHBondContact O-N 3.35Å; C936-G938 PolarHBondContact O-N 3.33Å; G938-C940 PolarHBondContact O-N 3.46Å
939V72.6Confident71.8Confident105 Ų10564.4 Ų64.464%0.63636%0.357SS*.EExtended strand (participates in β ladder)trans-70.9113.7169.9-1790000108.6L937 S941L937-V939 PolarHBondContact O-N 3.31Å; L937-V939 VanDerWaalsContact O-N 3.08Å; V939-S941 PolarHBondContact O-N 2.84Å; V939-S941 PolarHBondContact O-OG 3.5Å
940C71.4Confident71.8Confident13 Ų1361 Ų619%0.08834%0.342CS..  trans-72.899.6-174.3-139.50000109.4Y930 Y932 G938 C942 C948 G953Y930-C940 VanDerWaalsContact O-CB 3.25Å; Y930-C940 WeakPolarHBondContact O-CB 3.48Å; Y930-C940 PolarHBondContact O-N 2.8Å; Y932-C940 HydrophobicContact CD1-CB 3.89Å; Y932-C940 HydrophobicContact CE1-CB 4.37Å; G938-C940 PolarHBondContact O-N 3.46Å; C940-C942 PolarHBondContact O-N 2.75Å; C940-C942 PolarHBondContact SG-SG 2.72Å; C940-C948 HydrophobicContact CB-CB 3.66Å; C940-C948 WeakPolarHBondContact CB-SG 3.24Å; C940-C948 WeakPolarHBondContact SG-CB 3.43Å; C940-C948 CovalentContact SG-SG 2.02Å; C940-C948 PolarHBondContact SG-SG 2.99Å; C940-G953 PolarHBondContact SG-O 3.41Å; C940-G953 VanDerWaalsContact SG-O 3.38Å
941S73.8Confident71.9Confident64 Ų6458 Ų5845%0.44834%0.337SS..  trans-74.226.3-172.5-68.80000114.2V939 K943V939-S941 PolarHBondContact O-N 2.84Å; V939-S941 PolarHBondContact O-OG 3.5Å; S941-K943 PolarHBondContact O-N 2.79Å
942C76.2Confident71.7Confident27 Ų2759.2 Ų59.218%0.18235%0.347CS..  trans-58.8104.1-178.6-58.70000111.4C940 A946 C955 H965C940-C942 PolarHBondContact O-N 2.75Å; C940-C942 PolarHBondContact SG-SG 2.72Å; C942-A946 HydrophobicContact CB-CB 4.06Å; C942-A946 WeakPolarHBondContact CB-O 3.02Å; C942-C955 WeakPolarHBondContact CA-SG 3.34Å; C942-C955 HydrophobicContact CB-CB 3.84Å; C942-C955 WeakPolarHBondContact CB-SG 3.28Å; C942-C955 WeakPolarHBondContact SG-CB 3.31Å; C942-C955 CovalentContact SG-SG 2.04Å; C942-C955 PolarHBondContact SG-SG 2.86Å; C942-H965 WeakPolarHBondContact CA-O 3.41Å
943K70.4Confident71.4Confident123 Ų12356.8 Ų56.854%0.53534%0.338SS..  trans-76.6166.5174.3-60.2-64.3-178.7176.70110.3S941 N945 A946 H965 D967S941-K943 PolarHBondContact O-N 2.79Å; K943-N945 PolarHBondContact O-N 3.26Å; K943-A946 WeakPolarHBondContact O-CB 3.48Å; K943-A946 PolarHBondContact O-N 2.93Å; K943-H965 PolarHBondContact N-O 2.77Å; K943-D967 HydrophobicContact CG-CB 4.12Å
944N69.3Low71.5Confident67 Ų6762.4 Ų62.436%0.35836%0.359SS..THydrogen-bonded Turntrans5842.7165-54.5-55.1000115A946 A958 W961 C966N944-A946 PolarHBondContact O-N 3.47Å; N944-A958 WeakPolarHBondContact O-CB 3.31Å; N944-W961 HydrophobicContact CB-CD2 4.02Å; N944-W961 HydrophobicContact CB-CG 3.97Å; N944-W961 HydrophobicContact CB-CZ2 4.48Å; N944-W961 VanDerWaalsContact ND2-CE2 3.34Å; N944-W961 VanDerWaalsContact ND2-CZ3 3.34Å; N944-W961 WeakPolarHBondContact ND2-CZ3 3.39Å; N944-W961 WeakPolarHBondContact OD1-CZ2 3.4Å; N944-C966 PolarHBondContact ND2-O 3.33Å
945N63.3Low72.1Confident170 Ų17060.5 Ų60.591%0.90934%0.343SS*.THydrogen-bonded Turntrans59.624.3178.4-100.217.7000115.3K943K943-N945 PolarHBondContact O-N 3.26Å
946A73.1Confident72.2Confident13 Ų1366 Ų6611%0.10737%0.365CS..PPolyproline II helixtrans-73.3139.4174.500000112.6C942 K943 N944 C955 E956 C966C942-A946 HydrophobicContact CB-CB 4.06Å; C942-A946 WeakPolarHBondContact CB-O 3.02Å; K943-A946 WeakPolarHBondContact O-CB 3.48Å; K943-A946 PolarHBondContact O-N 2.93Å; N944-A946 PolarHBondContact O-N 3.47Å; A946-C955 HydrophobicContact CB-CB 4.13Å; A946-E956 VanDerWaalsContact CA-O 3.24Å; A946-E956 WeakPolarHBondContact CA-O 3.42Å; A946-E956 WeakPolarHBondContact CB-O 3.26Å; A946-C966 HydrophobicContact CB-CB 3.72Å; A946-C966 WeakPolarHBondContact CB-SG 3.33Å
947T74.3Confident72.5Confident78 Ų7866.7 Ų66.748%0.47937%0.369SS..EExtended strand (participates in β ladder)trans-80.3135.5178.427.50000111.9C955 E956T947-C955 CarbonylContact O-C 3.53Å; T947-C955 WeakPolarHBondContact O-CA 3Å; T947-E956 PolarHBondContact N-O 3.46Å; T947-E956 PolarHBondContact O-N 3.22Å; T947-E956 PolarHBondContact OG1-OE2 2.81Å
948C78.6Confident72.8Confident14 Ų1462.3 Ų62.310%0.09535%0.351CS..EExtended strand (participates in β ladder)trans-84.6143.4177.4-175.40000112.4N929 C940N929-C948 WeakPolarHBondContact O-CB 3.5Å; C940-C948 HydrophobicContact CB-CB 3.66Å; C940-C948 WeakPolarHBondContact CB-SG 3.24Å; C940-C948 WeakPolarHBondContact SG-CB 3.43Å; C940-C948 CovalentContact SG-SG 2.02Å; C940-C948 PolarHBondContact SG-SG 2.99Å
949N73.7Confident73.2Confident69 Ų6964.4 Ų64.437%0.36936%0.361SS..  trans-89.7115162.8-178.5-81.9000110.9I951 S952 G953 K954N949-I951 PolarHBondContact O-N 2.03Å; N949-I951 VanDerWaalsContact O-N 3.11Å; N949-I951 PolarHBondContact OD1-N 3.04Å; N949-S952 PolarHBondContact O-N 3.29Å; N949-S952 PolarHBondContact OD1-N 3.25Å; N949-S952 PolarHBondContact OD1-OG 2.85Å; N949-G953 WeakPolarHBondContact O-CA 3.42Å; N949-G953 PolarHBondContact O-N 2.89Å; N949-K954 HydrophobicContact CB-CB 4.42Å; N949-K954 WeakPolarHBondContact CB-O 3.4Å; N949-K954 PolarHBondContact N-O 3.01Å
950P67.6Low73.2Confident47 Ų4759.4 Ų59.431%0.30533%0.331SS..THydrogen-bonded Turntrans-69.3-12-170.525.9-35000115.4C927 Y932 G933C927-P950 HydrophobicContact CB-CB 3.92Å; Y932-P950 WeakPolarHBondContact CA-O 3.17Å; Y932-P950 WeakPolarHBondContact CB-O 3.02Å; G933-P950 PolarHBondContact N-O 2.87Å; G933-P950 VanDerWaalsContact N-O 3.13Å
951I70.1Confident73.6Confident118 Ų11861.2 Ų61.261%0.60534%0.336SS*.THydrogen-bonded Turntrans-94-34.6177.2-59.7174000111.1N949N949-I951 PolarHBondContact O-N 2.03Å; N949-I951 VanDerWaalsContact O-N 3.11Å; N949-I951 PolarHBondContact OD1-N 3.04Å
952S75.4Confident73.8Confident59 Ų5963.2 Ų63.241%0.41333%0.334SS..THydrogen-bonded Turntrans-121.7-7.5-167.963.80000116N949 K954N949-S952 PolarHBondContact O-N 3.29Å; N949-S952 PolarHBondContact OD1-N 3.25Å; N949-S952 PolarHBondContact OD1-OG 2.85Å; S952-K954 PolarHBondContact O-N 3.27Å; S952-K954 VanDerWaalsContact O-N 3.11Å
953G71.9Confident73.7Confident2 Ų263.6 Ų63.62%0.02134%0.342CS..  trans70.3-0.4-178.600000115.4Y932 C940 N949 C955Y932-G953 VanDerWaalsContact CD2-N 3.28Å; C940-G953 PolarHBondContact SG-O 3.41Å; C940-G953 VanDerWaalsContact SG-O 3.38Å; N949-G953 WeakPolarHBondContact O-CA 3.42Å; N949-G953 PolarHBondContact O-N 2.89Å; G953-C955 PolarHBondContact O-N 3.47Å
954K73.3Confident73.8Confident130 Ų13064.4 Ų64.457%0.56534%0.342SS*.  trans-66.4124.4179.5-176.2-173.7175.1-169.50110.4N949 S952N949-K954 HydrophobicContact CB-CB 4.42Å; N949-K954 WeakPolarHBondContact CB-O 3.4Å; N949-K954 PolarHBondContact N-O 3.01Å; S952-K954 PolarHBondContact O-N 3.27Å; S952-K954 VanDerWaalsContact O-N 3.11Å
955C80.4Confident74.1Confident9 Ų964.1 Ų64.16%0.06134%0.338CS..EExtended strand (participates in β ladder)trans-84.5142.6175.6-54.50000112.3C942 A946 T947 G953 C966C942-C955 WeakPolarHBondContact CA-SG 3.34Å; C942-C955 HydrophobicContact CB-CB 3.84Å; C942-C955 WeakPolarHBondContact CB-SG 3.28Å; C942-C955 WeakPolarHBondContact SG-CB 3.31Å; C942-C955 CovalentContact SG-SG 2.04Å; C942-C955 PolarHBondContact SG-SG 2.86Å; A946-C955 HydrophobicContact CB-CB 4.13Å; T947-C955 CarbonylContact O-C 3.53Å; T947-C955 WeakPolarHBondContact O-CA 3Å; G953-C955 PolarHBondContact O-N 3.47Å; C955-C966 WeakPolarHBondContact CB-SG 3.29Å
956E72.3Confident74.8Confident130 Ų13056 Ų5661%0.60730%0.295SS*.EExtended strand (participates in β ladder)trans-100.7109.5169.9-64.6-168.2131.600111.1A946 T947A946-E956 VanDerWaalsContact CA-O 3.24Å; A946-E956 WeakPolarHBondContact CA-O 3.42Å; A946-E956 WeakPolarHBondContact CB-O 3.26Å; T947-E956 PolarHBondContact N-O 3.46Å; T947-E956 PolarHBondContact O-N 3.22Å; T947-E956 PolarHBondContact OG1-OE2 2.81Å
957C78.6Confident75.1Confident23 Ų2358.6 Ų58.616%0.15531%0.307CS..PPolyproline II helixtrans-75.7141.2-166-52.20000115.1W961 C966C957-W961 HydrophobicContact CB-CB 4.26Å; C957-W961 WeakPolarHBondContact CB-O 3.26Å; C957-C966 WeakPolarHBondContact CA-SG 3.01Å; C957-C966 HydrophobicContact CB-CB 3.71Å; C957-C966 WeakPolarHBondContact CB-SG 3.38Å; C957-C966 PolarHBondContact N-SG 2.72Å; C957-C966 VanDerWaalsContact N-SG 3.39Å; C957-C966 WeakPolarHBondContact SG-CA 3Å; C957-C966 WeakPolarHBondContact SG-CB 3.46Å; C957-C966 CovalentContact SG-SG 2.04Å; C957-C966 PolarHBondContact SG-SG 2.96Å
958A75.2Confident75.1Confident30 Ų3058.9 Ų58.925%0.24831%0.305CS..PPolyproline II helixtrans-67160166.300000111.2N944 G960 W961N944-A958 WeakPolarHBondContact O-CB 3.31Å; A958-G960 PolarHBondContact O-N 3.32Å; A958-W961 PolarHBondContact O-N 3.48Å
959P76Confident75.1Confident62 Ų6260.7 Ų60.740%0.40332%0.317SS..THydrogen-bonded Turntrans-52.6132.2176.9-26.735.8000113.4R977P959-R977 HydrophobicContact CB-CB 4.35Å; P959-R977 HydrophobicContact CG-CB 4.18Å; P959-R977 HydrophobicContact CG-CG 4.3Å
960G71.6Confident75.4Confident0 Ų057.9 Ų57.90%030%0.302CS..THydrogen-bonded Turntrans94.1-4.7-179.500000116A958 C970 G976 H1001A958-G960 PolarHBondContact O-N 3.32Å; G960-C970 PolarHBondContact O-N 2.94Å; G960-C970 PolarHBondContact O-SG 3.07Å; G960-C970 VanDerWaalsContact O-SG 3.39Å; G960-G976 PolarHBondContact N-O 2.01Å; G960-H1001 WeakPolarHBondContact CA-O 3.42Å; G960-H1001 PolarHBondContact O-CD2 2.94Å
961W79.6Confident75.7Confident50 Ų5058 Ų5819%0.18930%0.303CS..EExtended strand (participates in β ladder)trans-120.8149-176-59.694.3000112.6N944 C957 A958 C966 D967 P969 H1001N944-W961 HydrophobicContact CB-CD2 4.02Å; N944-W961 HydrophobicContact CB-CG 3.97Å; N944-W961 HydrophobicContact CB-CZ2 4.48Å; N944-W961 VanDerWaalsContact ND2-CE2 3.34Å; N944-W961 VanDerWaalsContact ND2-CZ3 3.34Å; N944-W961 WeakPolarHBondContact ND2-CZ3 3.39Å; N944-W961 WeakPolarHBondContact OD1-CZ2 3.4Å; C957-W961 HydrophobicContact CB-CB 4.26Å; C957-W961 WeakPolarHBondContact CB-O 3.26Å; A958-W961 PolarHBondContact O-N 3.48Å; W961-C966 HydrophobicContact CB-CB 4.36Å; W961-D967 WeakPolarHBondContact CZ3-O 3.47Å; W961-P969 HydrophobicContact CE3-CB 4.48Å; W961-P969 HydrophobicContact CZ3-CB 4.33Å; W961-H1001 AromaticContact CE2-CD2 3.95Å; W961-H1001 AromaticContact CE2-NE2 3.69Å; W961-H1001 AromaticContact CH2-NE2 3.61Å; W961-H1001 AromaticContact CZ2-CD2 3.99Å; W961-H1001 AromaticContact CZ2-NE2 3.26Å; W961-H1001 VanDerWaalsContact CZ2-NE2 3.26Å; W961-H1001 WeakPolarHBondContact CZ2-NE2 3.28Å
962R79.8Confident75.7Confident107 Ų10756.4 Ų56.440%0.40430%0.296SS..EExtended strand (participates in β ladder)trans-142.6-176.2-179.482.2-171.9-150.1-109.411110.1C966 D967 L968 P969R962-C966 CarbonylContact O-C 3.49Å; R962-C966 VanDerWaalsContact O-CA 3.3Å; R962-C966 WeakPolarHBondContact O-CA 3.35Å; R962-D967 PolarHBondContact O-N 3.4Å; R962-L968 HydrophobicContact CG-CB 3.7Å; R962-L968 PolarHBondContact N-O 3.43Å; R962-L968 PolarHBondContact O-N 3.35Å; R962-L968 VanDerWaalsContact O-O 3.08Å; R962-P969 WeakPolarHBondContact CD-O 3.48Å; R962-P969 WeakPolarHBondContact CG-O 3.22Å; R962-P969 PolarHBondContact NH1-O 2.92Å
963G72.8Confident75.4Confident34 Ų3454.7 Ų54.735%0.35129%0.287SS..SBendtrans88.2170.5-178.700000112H965 C966G963-H965 VanDerWaalsContact C-N 3.33Å; G963-H965 PolarHBondContact O-N 3.1Å; G963-C966 PolarHBondContact O-N 3.08Å
964W72.3Confident75.7Confident140 Ų14058.7 Ų58.753%0.5330%0.304SS..THydrogen-bonded Turntrans-71.1-30-172.7-167.866.8000112.5
965H75.5Confident76.1Confident61 Ų6155 Ų5528%0.28229%0.287SS..THydrogen-bonded Turntrans-101.85.9175.5-46.1119.5000114.3C942 K943 G963 D967C942-H965 WeakPolarHBondContact CA-O 3.41Å; K943-H965 PolarHBondContact N-O 2.77Å; G963-H965 VanDerWaalsContact C-N 3.33Å; G963-H965 PolarHBondContact O-N 3.1Å; H965-D967 HydrophobicContact CB-CB 4.11Å; H965-D967 IonicContact CG-OD2 2.67Å; H965-D967 IonicContact ND1-OD2 3.3Å; H965-D967 PolarHBondContact ND1-OD2 3.05Å; H965-D967 VanDerWaalsContact ND1-OD2 3.08Å; H965-D967 PolarHBondContact O-N 2.03Å
966C79Confident75.8Confident0 Ų054.9 Ų54.90%029%0.287CS..SBendtrans57.630.7-170.7-51.60000113.9N944 A946 C955 C957 W961 R962 G963N944-C966 PolarHBondContact ND2-O 3.33Å; A946-C966 HydrophobicContact CB-CB 3.72Å; A946-C966 WeakPolarHBondContact CB-SG 3.33Å; C955-C966 WeakPolarHBondContact CB-SG 3.29Å; C957-C966 WeakPolarHBondContact CA-SG 3.01Å; C957-C966 HydrophobicContact CB-CB 3.71Å; C957-C966 WeakPolarHBondContact CB-SG 3.38Å; C957-C966 PolarHBondContact N-SG 2.72Å; C957-C966 VanDerWaalsContact N-SG 3.39Å; C957-C966 WeakPolarHBondContact SG-CA 3Å; C957-C966 WeakPolarHBondContact SG-CB 3.46Å; C957-C966 CovalentContact SG-SG 2.04Å; C957-C966 PolarHBondContact SG-SG 2.96Å; W961-C966 HydrophobicContact CB-CB 4.36Å; R962-C966 CarbonylContact O-C 3.49Å; R962-C966 VanDerWaalsContact O-CA 3.3Å; R962-C966 WeakPolarHBondContact O-CA 3.35Å; G963-C966 PolarHBondContact O-N 3.08Å
967D78.8Confident76Confident68 Ų6856.5 Ų56.536%0.36429%0.288SS..  trans-93.7-28.8-177.351.5-11.8000113.2K943 W961 R962 H965K943-D967 HydrophobicContact CG-CB 4.12Å; W961-D967 WeakPolarHBondContact CZ3-O 3.47Å; R962-D967 PolarHBondContact O-N 3.4Å; H965-D967 HydrophobicContact CB-CB 4.11Å; H965-D967 IonicContact CG-OD2 2.67Å; H965-D967 IonicContact ND1-OD2 3.3Å; H965-D967 PolarHBondContact ND1-OD2 3.05Å; H965-D967 VanDerWaalsContact ND1-OD2 3.08Å; H965-D967 PolarHBondContact O-N 2.03Å
968L75.4Confident75.4Confident84 Ų8461.9 Ų61.944%0.4432%0.315SS..EExtended strand (participates in β ladder)trans-82130.4175.5-64.5172.6000110R962R962-L968 HydrophobicContact CG-CB 3.7Å; R962-L968 PolarHBondContact N-O 3.43Å; R962-L968 PolarHBondContact O-N 3.35Å; R962-L968 VanDerWaalsContact O-O 3.08Å
969P76.9Confident75.3Confident52 Ų5261.2 Ų61.234%0.33831%0.308SS..EExtended strand (participates in β ladder)trans-67.1170.9168.730-35.2000110.6W961 R962 H1001W961-P969 HydrophobicContact CE3-CB 4.48Å; W961-P969 HydrophobicContact CZ3-CB 4.33Å; R962-P969 WeakPolarHBondContact CD-O 3.48Å; R962-P969 WeakPolarHBondContact CG-O 3.22Å; R962-P969 PolarHBondContact NH1-O 2.92Å; P969-H1001 HydrophobicContact CB-CB 3.99Å
970C80.6Confident75.3Confident9 Ų962.5 Ų62.56%0.06132%0.319CS..PPolyproline II helixtrans-56.7155.4168.7-73.40000113G960 F974 C979 H1001G960-C970 PolarHBondContact O-N 2.94Å; G960-C970 PolarHBondContact O-SG 3.07Å; G960-C970 VanDerWaalsContact O-SG 3.39Å; C970-F974 HydrophobicContact CB-CB 4.33Å; C970-F974 WeakPolarHBondContact CB-O 3.41Å; C970-C979 WeakPolarHBondContact CA-SG 3.5Å; C970-C979 HydrophobicContact CB-CB 3.73Å; C970-C979 WeakPolarHBondContact CB-SG 3.23Å; C970-C979 WeakPolarHBondContact SG-CA 3.41Å; C970-C979 WeakPolarHBondContact SG-CB 3.3Å; C970-C979 CovalentContact SG-SG 2.04Å; C970-C979 PolarHBondContact SG-SG 3.47Å; C970-H1001 HydrophobicContact CB-CB 4.05Å
971P74Confident75.5Confident51 Ų5169.6 Ų69.633%0.33135%0.346SS..PPolyproline II helixtrans-59.2150.5172.6-17.931.2000110.6G973 F974P971-G973 PolarHBondContact O-N 3.46Å; P971-F974 HydrophobicContact CB-CD2 4.2Å; P971-F974 PolarHBondContact O-N 2.87Å
972D69.9Low74.9Confident84 Ų8472.1 Ų72.145%0.44937%0.366SS..THydrogen-bonded Turntrans-52.5135175.7-70.6-84.9000111.2K998D972-K998 VanDerWaalsContact OD1-CD 3.31Å; D972-K998 WeakPolarHBondContact OD1-CD 3Å; D972-K998 WeakPolarHBondContact OD1-CG 3.29Å; D972-K998 IonicContact OD1-NZ 3.98Å; D972-K998 PolarHBondContact OD1-NZ 3.47Å; D972-K998 IonicContact OD2-NZ 2.71Å; D972-K998 PolarHBondContact OD2-NZ 3.17Å
973G69.8Low74.5Confident22 Ų2267.9 Ų67.923%0.22735%0.353CS..THydrogen-bonded Turntrans84.8-3.7-171.200000116P971 V982 C983P971-G973 PolarHBondContact O-N 3.46Å; G973-V982 CarbonylContact O-C 3.56Å; G973-V982 WeakPolarHBondContact O-CA 3.4Å; G973-C983 PolarHBondContact O-N 2.9Å
974F79.1Confident74.3Confident87 Ų8771.9 Ų71.938%0.38237%0.366SS..EExtended strand (participates in β ladder)trans-123.8149.4-179.3-64.5-98.5000114C970 P971 C979 R981 V982C970-F974 HydrophobicContact CB-CB 4.33Å; C970-F974 WeakPolarHBondContact CB-O 3.41Å; P971-F974 HydrophobicContact CB-CD2 4.2Å; P971-F974 PolarHBondContact O-N 2.87Å; F974-C979 HydrophobicContact CB-CB 4.09Å; F974-C979 WeakPolarHBondContact CD1-O 3.01Å; F974-R981 CarbonylContact C-O 3.5Å; F974-R981 VanDerWaalsContact CA-O 3.27Å; F974-R981 WeakPolarHBondContact CA-O 3.46Å; F974-V982 HydrophobicContact CD1-CG2 4.01Å; F974-V982 HydrophobicContact CE1-CG2 3.69Å; F974-V982 HydrophobicContact CZ-CG2 4.35Å
975Y80.1Confident74.1Confident51 Ų5165.7 Ų65.720%0.235%0.345CS..EExtended strand (participates in β ladder)trans-148.3170.3179.879.8-77000113.8C979 S980 R981 C983 H1001 G1004Y975-C979 CarbonylContact O-C 3.52Å; Y975-S980 PolarHBondContact O-N 2.93Å; Y975-R981 HydrophobicContact CD1-CB 3.57Å; Y975-R981 WeakPolarHBondContact CD1-O 3.3Å; Y975-R981 HydrophobicContact CD2-CB 4.42Å; Y975-R981 HydrophobicContact CE1-CB 3.37Å; Y975-R981 HydrophobicContact CE1-CG 4.43Å; Y975-R981 HydrophobicContact CE2-CB 4.26Å; Y975-R981 HydrophobicContact CG-CB 4.11Å; Y975-R981 PolarHBondContact N-O 2.81Å; Y975-R981 WeakPolarHBondContact O-CB 3.37Å; Y975-R981 PolarHBondContact O-N 3.2Å; Y975-R981 VanDerWaalsContact O-N 3.1Å; Y975-C983 VanDerWaalsContact CD1-SG 3.53Å; Y975-H1001 VanDerWaalsContact CA-O 3.23Å; Y975-H1001 WeakPolarHBondContact CA-O 3.42Å; Y975-H1001 VanDerWaalsContact CB-O 3.23Å; Y975-H1001 WeakPolarHBondContact CB-O 3.36Å; Y975-G1004 VanDerWaalsContact CD2-CA 3.48Å
976G74.7Confident73.3Confident7 Ų763.5 Ų63.57%0.07234%0.338CS..SBendtrans81.9-169173.300000115.3G960 N978 C979 H1001G960-G976 PolarHBondContact N-O 2.01Å; G976-N978 PolarHBondContact O-N 2.91Å; G976-C979 PolarHBondContact O-N 2.84Å; G976-H1001 PolarHBondContact N-O 2.72Å
977R75.8Confident71.9Confident165 Ų16570.6 Ų70.662%0.62337%0.366SS*.G310 helixtrans-66.2128.9-172.6-152.2178-167.2-159.92.9110.8P959 C979 S980P959-R977 HydrophobicContact CB-CB 4.35Å; P959-R977 HydrophobicContact CG-CB 4.18Å; P959-R977 HydrophobicContact CG-CG 4.3Å; R977-C979 PolarHBondContact O-N 2.69Å; R977-C979 VanDerWaalsContact O-N 3.12Å; R977-S980 WeakPolarHBondContact O-CB 3.29Å; R977-S980 PolarHBondContact O-N 3.45Å; R977-S980 PolarHBondContact O-OG 2.95Å
978N67Low70.4Confident135 Ų13573.1 Ų73.172%0.72238%0.379SS*.G310 helixtrans50.227.1-169.8-59.61000113.9G976 S980G976-N978 PolarHBondContact O-N 2.91Å; N978-S980 PolarHBondContact O-N 2.86Å
979C73.4Confident68.9Low16 Ų1677.2 Ų77.211%0.10840%0.399CS..G310 helixtrans57.130.6-177.9-48.30000114.1C970 F974 Y975 G976 R977 R981C970-C979 WeakPolarHBondContact CA-SG 3.5Å; C970-C979 HydrophobicContact CB-CB 3.73Å; C970-C979 WeakPolarHBondContact CB-SG 3.23Å; C970-C979 WeakPolarHBondContact SG-CA 3.41Å; C970-C979 WeakPolarHBondContact SG-CB 3.3Å; C970-C979 CovalentContact SG-SG 2.04Å; C970-C979 PolarHBondContact SG-SG 3.47Å; F974-C979 HydrophobicContact CB-CB 4.09Å; F974-C979 WeakPolarHBondContact CD1-O 3.01Å; Y975-C979 CarbonylContact O-C 3.52Å; G976-C979 PolarHBondContact O-N 2.84Å; R977-C979 PolarHBondContact O-N 2.69Å; R977-C979 VanDerWaalsContact O-N 3.12Å; C979-R981 VanDerWaalsContact C-N 3.29Å; C979-R981 PolarHBondContact O-N 2.8Å
980S74.4Confident67.3Low90 Ų9080.2 Ų80.263%0.62941%0.411SS*.  trans-77.1-1.3-171.154.10000115.9Y975 R977 N978Y975-S980 PolarHBondContact O-N 2.93Å; R977-S980 WeakPolarHBondContact O-CB 3.29Å; R977-S980 PolarHBondContact O-N 3.45Å; R977-S980 PolarHBondContact O-OG 2.95Å; N978-S980 PolarHBondContact O-N 2.86Å
981R76.1Confident65.6Low148 Ų14887 Ų8756%0.55845%0.446SS*.EExtended strand (participates in β ladder)trans-117.6139.7178.8-60-178.1174.6-175-2.4110.7F974 Y975 C979F974-R981 CarbonylContact C-O 3.5Å; F974-R981 VanDerWaalsContact CA-O 3.27Å; F974-R981 WeakPolarHBondContact CA-O 3.46Å; Y975-R981 HydrophobicContact CD1-CB 3.57Å; Y975-R981 WeakPolarHBondContact CD1-O 3.3Å; Y975-R981 HydrophobicContact CD2-CB 4.42Å; Y975-R981 HydrophobicContact CE1-CB 3.37Å; Y975-R981 HydrophobicContact CE1-CG 4.43Å; Y975-R981 HydrophobicContact CE2-CB 4.26Å; Y975-R981 HydrophobicContact CG-CB 4.11Å; Y975-R981 PolarHBondContact N-O 2.81Å; Y975-R981 WeakPolarHBondContact O-CB 3.37Å; Y975-R981 PolarHBondContact O-N 3.2Å; Y975-R981 VanDerWaalsContact O-N 3.1Å; C979-R981 VanDerWaalsContact C-N 3.29Å; C979-R981 PolarHBondContact O-N 2.8Å
982V68.1Low64.3Low103 Ų10387.8 Ų87.862%0.62446%0.464SS*.EExtended strand (participates in β ladder)trans-93.9138.6174.8-175.60000109.7G973 F974G973-V982 CarbonylContact O-C 3.56Å; G973-V982 WeakPolarHBondContact O-CA 3.4Å; F974-V982 HydrophobicContact CD1-CG2 4.01Å; F974-V982 HydrophobicContact CE1-CG2 3.69Å; F974-V982 HydrophobicContact CZ-CG2 4.35Å
983C70.5Confident62.9Low18 Ų1889.2 Ų89.212%0.12247%0.471CS..  trans-79.1139176.7-63.70000111.5G973 Y975 C985 C999G973-C983 PolarHBondContact O-N 2.9Å; Y975-C983 VanDerWaalsContact CD1-SG 3.53Å; C983-C985 PolarHBondContact O-N 2.83Å; C983-C999 HydrophobicContact CB-CB 3.59Å; C983-C999 WeakPolarHBondContact CB-SG 3.42Å; C983-C999 WeakPolarHBondContact SG-CB 3.38Å; C983-C999 CovalentContact SG-SG 2.03Å; C983-C999 PolarHBondContact SG-SG 2.75Å
984N69.4Low61.9Low118 Ų11896.8 Ų96.863%0.63150%0.501SS*.  trans-101.564.2175.4-17718.9000110.5D1016 R1018N984-D1016 VanDerWaalsContact O-CB 3.24Å; N984-D1016 WeakPolarHBondContact O-CB 3.35Å; N984-R1018 PolarHBondContact OD1-NH2 2.92Å
985C68Low60.3Low11 Ų11102.3 Ų102.37%0.07452%0.519CS..  trans-92.8152.8171.2-49.10000110.1C983 Y987 V997 C1006C983-C985 PolarHBondContact O-N 2.83Å; C985-Y987 PolarHBondContact O-N 3.24Å; C985-V997 HydrophobicContact CB-CB 4.03Å; C985-V997 HydrophobicContact CB-CG1 3.76Å; C985-V997 WeakPolarHBondContact CB-O 3.29Å; C985-C1006 WeakPolarHBondContact CA-SG 3.05Å; C985-C1006 HydrophobicContact CB-CB 3.92Å; C985-C1006 WeakPolarHBondContact CB-SG 3.5Å; C985-C1006 WeakPolarHBondContact SG-CB 3.39Å; C985-C1006 CovalentContact SG-SG 2.04Å; C985-C1006 PolarHBondContact SG-SG 3.04Å
986G59.1Low58.9Low14 Ų14104.4 Ų104.414%0.14453%0.531CS..  trans-69.586.4-173.200000115.7D988 D1016G986-D988 PolarHBondContact O-N 3.44Å; G986-D1016 PolarHBondContact N-O 2.03Å
987Y49.2Very low58.2Low149 Ų149105.2 Ų105.258%0.58453%0.534SS*.  trans-71.7105.1158-88.5-94.9000110.2C985C985-Y987 PolarHBondContact O-N 3.24Å
988D47.5Very low57.8Low121 Ų121101.5 Ų101.565%0.64752%0.523SS*.  trans-130.3114.8162.5-86.3-68.8000108.1G986 I990 R1018G986-D988 PolarHBondContact O-N 3.44Å; D988-I990 PolarHBondContact O-N 3.37Å; D988-I990 VanDerWaalsContact O-N 3.11Å; D988-R1018 IonicContact OD2-NH1 2.69Å; D988-R1018 PolarHBondContact OD2-NH1 3.18Å
989M43.4Very low58.1Low171 Ų17195.8 Ų95.884%0.84249%0.493SS*.  trans-72.9101.4-179.9-75.2-177.4174.100110.6
990I43.3Very low58.1Low115 Ų11597.6 Ų97.659%0.5950%0.5SS*.  trans-97.4118.1169.1-56.8179.1000108.4D988 G992D988-I990 PolarHBondContact O-N 3.37Å; D988-I990 VanDerWaalsContact O-N 3.11Å; I990-G992 VanDerWaalsContact C-N 3.27Å; I990-G992 PolarHBondContact O-N 3Å; I990-G992 VanDerWaalsContact O-N 3.11Å
991D45.4Very low58.1Low150 Ų15095.3 Ų95.380%0.80248%0.479SS*.THydrogen-bonded Turntrans49.535.7173.5-62.6-33.4000116.8N993D991-N993 VanDerWaalsContact C-N 3.28Å; D991-N993 PolarHBondContact O-N 2.85Å
992G45.6Very low58Low69 Ų6990.9 Ų90.971%0.71147%0.469SS*.THydrogen-bonded Turntrans73.97.2162.400000116.6I990I990-G992 VanDerWaalsContact C-N 3.27Å; I990-G992 PolarHBondContact O-N 3Å; I990-G992 VanDerWaalsContact O-N 3.11Å
993N41.7Very low58.5Low113 Ų11389.6 Ų89.660%0.60446%0.461SS*.  trans-93129170.2-70.1-59.3000110.3D991 W995D991-N993 VanDerWaalsContact C-N 3.28Å; D991-N993 PolarHBondContact O-N 2.85Å; N993-W995 PolarHBondContact O-N 2.77Å; N993-W995 VanDerWaalsContact O-N 3.14Å
994E48.4Very low58.5Low182 Ų18289.6 Ų89.685%0.8546%0.464SS*.  trans-73.2101.5174.1-73.6178.3124.200111
995W44.7Very low58.7Low203 Ų20388.1 Ų88.177%0.76946%0.459SS*.  trans-10292.9166.8-71.285.1000109.2N993 V997N993-W995 PolarHBondContact O-N 2.77Å; N993-W995 VanDerWaalsContact O-N 3.14Å; W995-V997 PolarHBondContact O-N 3.14Å; W995-V997 VanDerWaalsContact O-N 3.16Å
996E51.4Low59.1Low94 Ų9488.1 Ų88.144%0.43946%0.459SS..  trans-66.4108.6176.1-64.6-172.7136.600111.1K998E996-K998 HydrophobicContact CB-CG 4.39Å; E996-K998 PolarHBondContact O-N 2.61Å; E996-K998 VanDerWaalsContact O-N 3.17Å; E996-K998 IonicContact OE2-NZ 3.53Å; E996-K998 PolarHBondContact OE2-NZ 2.02Å
997V60.4Low59.7Low24 Ų2493 Ų9315%0.14547%0.474CS..  trans-78.598.8171.4-174.40000108.9C985 W995 C1017C985-V997 HydrophobicContact CB-CB 4.03Å; C985-V997 HydrophobicContact CB-CG1 3.76Å; C985-V997 WeakPolarHBondContact CB-O 3.29Å; W995-V997 PolarHBondContact O-N 3.14Å; W995-V997 VanDerWaalsContact O-N 3.16Å; V997-C1017 HydrophobicContact CG1-CB 3.97Å
998K66Low61Low87 Ų8786.5 Ų86.538%0.37845%0.45SS..  trans-77.6149.9-171.1-60.4-178-178.5-88.60112.1D972 E996 Y1007D972-K998 VanDerWaalsContact OD1-CD 3.31Å; D972-K998 WeakPolarHBondContact OD1-CD 3Å; D972-K998 WeakPolarHBondContact OD1-CG 3.29Å; D972-K998 IonicContact OD1-NZ 3.98Å; D972-K998 PolarHBondContact OD1-NZ 3.47Å; D972-K998 IonicContact OD2-NZ 2.71Å; D972-K998 PolarHBondContact OD2-NZ 3.17Å; E996-K998 HydrophobicContact CB-CG 4.39Å; E996-K998 PolarHBondContact O-N 2.61Å; E996-K998 VanDerWaalsContact O-N 3.17Å; E996-K998 IonicContact OE2-NZ 3.53Å; E996-K998 PolarHBondContact OE2-NZ 2.02Å; K998-Y1007 PolarHBondContact O-N 2.99Å
999C74.2Confident62Low15 Ų1583.3 Ų83.310%0.10144%0.436CS..BIsolated β-bridgetrans-114.7153.9174.259.90000112.2C983 H1001 V1005C983-C999 HydrophobicContact CB-CB 3.59Å; C983-C999 WeakPolarHBondContact CB-SG 3.42Å; C983-C999 WeakPolarHBondContact SG-CB 3.38Å; C983-C999 CovalentContact SG-SG 2.03Å; C983-C999 PolarHBondContact SG-SG 2.75Å; C999-H1001 PolarHBondContact O-N 2.97Å; C999-H1001 VanDerWaalsContact O-N 3.12Å; C999-V1005 CarbonylContact C-O 3.58Å; C999-V1005 WeakPolarHBondContact CA-O 3.33Å
1000H73.6Confident63.7Low54 Ų5477.3 Ų77.325%0.2541%0.411CS..  trans-68.7107.5172.2-173.8-4.2000110.2V1002 T1003 G1004 V1005 Y1007H1000-V1002 PolarHBondContact ND1-N 3.41Å; H1000-V1002 PolarHBondContact O-N 2.99Å; H1000-T1003 WeakPolarHBondContact CB-OG1 3.4Å; H1000-T1003 PolarHBondContact CD2-OG1 2.68Å; H1000-T1003 PolarHBondContact O-N 2.84Å; H1000-T1003 VanDerWaalsContact O-N 3.09Å; H1000-G1004 PolarHBondContact O-N 3.09Å; H1000-V1005 PolarHBondContact N-O 3.31Å; H1000-Y1007 HydrophobicContact CB-CE2 3.71Å
1001H73.7Confident65.3Low42 Ų4272 Ų7219%0.19439%0.385CS..THydrogen-bonded Turntrans-48.5-25.8-178.154.5-89000116.1G960 W961 P969 C970 Y975 G976 C999G960-H1001 WeakPolarHBondContact CA-O 3.42Å; G960-H1001 PolarHBondContact O-CD2 2.94Å; W961-H1001 AromaticContact CE2-CD2 3.95Å; W961-H1001 AromaticContact CE2-NE2 3.69Å; W961-H1001 AromaticContact CH2-NE2 3.61Å; W961-H1001 AromaticContact CZ2-CD2 3.99Å; W961-H1001 AromaticContact CZ2-NE2 3.26Å; W961-H1001 VanDerWaalsContact CZ2-NE2 3.26Å; W961-H1001 WeakPolarHBondContact CZ2-NE2 3.28Å; P969-H1001 HydrophobicContact CB-CB 3.99Å; C970-H1001 HydrophobicContact CB-CB 4.05Å; Y975-H1001 VanDerWaalsContact CA-O 3.23Å; Y975-H1001 WeakPolarHBondContact CA-O 3.42Å; Y975-H1001 VanDerWaalsContact CB-O 3.23Å; Y975-H1001 WeakPolarHBondContact CB-O 3.36Å; G976-H1001 PolarHBondContact N-O 2.72Å; C999-H1001 PolarHBondContact O-N 2.97Å; C999-H1001 VanDerWaalsContact O-N 3.12Å
1002V74.4Confident67Low56 Ų5669.6 Ų69.634%0.33936%0.364SS..THydrogen-bonded Turntrans-84.7-53.2173.6-1740000111.9H1000H1000-V1002 PolarHBondContact ND1-N 3.41Å; H1000-V1002 PolarHBondContact O-N 2.99Å
1003T79.4Confident68.7Low76 Ų7668.4 Ų68.447%0.46634%0.343SS..THydrogen-bonded Turntrans-94.5-21.7-166.6640000114.6H1000 V1005H1000-T1003 WeakPolarHBondContact CB-OG1 3.4Å; H1000-T1003 PolarHBondContact CD2-OG1 2.68Å; H1000-T1003 PolarHBondContact O-N 2.84Å; H1000-T1003 VanDerWaalsContact O-N 3.09Å; T1003-V1005 VanDerWaalsContact C-N 3.3Å; T1003-V1005 WeakPolarHBondContact OG1-CG2 3.33Å; T1003-V1005 PolarHBondContact OG1-N 2.79Å
1004G70Confident70.3Confident17 Ų1764.2 Ų64.218%0.17533%0.327CS..  trans803.6-173.800000114.9Y975 H1000Y975-G1004 VanDerWaalsContact CD2-CA 3.48Å; H1000-G1004 PolarHBondContact O-N 3.09Å
1005V73.6Confident71.4Confident87 Ų8761 Ų6153%0.52732%0.322SS..PPolyproline II helixtrans-69.6131176.9177.20000109.9C999 H1000 T1003C999-V1005 CarbonylContact C-O 3.58Å; C999-V1005 WeakPolarHBondContact CA-O 3.33Å; H1000-V1005 PolarHBondContact N-O 3.31Å; T1003-V1005 VanDerWaalsContact C-N 3.3Å; T1003-V1005 WeakPolarHBondContact OG1-CG2 3.33Å; T1003-V1005 PolarHBondContact OG1-N 2.79Å
1006C76.2Confident72.5Confident11 Ų1153.3 Ų53.37%0.07430%0.296CS..BIsolated β-bridgetrans-76.2136.9177.2-58.20000111.5C985 P1015 C1017C985-C1006 WeakPolarHBondContact CA-SG 3.05Å; C985-C1006 HydrophobicContact CB-CB 3.92Å; C985-C1006 WeakPolarHBondContact CB-SG 3.5Å; C985-C1006 WeakPolarHBondContact SG-CB 3.39Å; C985-C1006 CovalentContact SG-SG 2.04Å; C985-C1006 PolarHBondContact SG-SG 3.04Å; C1006-P1015 PolarHBondContact SG-O 2.96Å; C1006-P1015 VanDerWaalsContact SG-O 3.41Å; C1006-C1017 WeakPolarHBondContact CB-SG 3.46Å
1007Y72.6Confident73.5Confident117 Ų11749.2 Ų49.246%0.45928%0.277SS..PPolyproline II helixtrans-89120.4167.7-64-74000108.5K998 H1000K998-Y1007 PolarHBondContact O-N 2.99Å; H1000-Y1007 HydrophobicContact CB-CE2 3.71Å
1008C74.9Confident74Confident12 Ų1252.9 Ų52.98%0.08129%0.289CS..PPolyproline II helixtrans-95.2120-171.3-54.70000111W1012 G1014 C1017 E1028 G1029C1008-W1012 HydrophobicContact CB-CB 4.16Å; C1008-W1012 WeakPolarHBondContact CB-O 3.49Å; C1008-G1014 PolarHBondContact SG-O 3.34Å; C1008-G1014 VanDerWaalsContact SG-O 3.33Å; C1008-C1017 WeakPolarHBondContact CA-SG 3.15Å; C1008-C1017 HydrophobicContact CB-CB 3.64Å; C1008-C1017 WeakPolarHBondContact CB-SG 3.3Å; C1008-C1017 PolarHBondContact N-SG 2.99Å; C1008-C1017 WeakPolarHBondContact SG-CA 3.06Å; C1008-C1017 WeakPolarHBondContact SG-CB 3.44Å; C1008-C1017 CovalentContact SG-SG 2.04Å; C1008-C1017 PolarHBondContact SG-SG 3.33Å; C1008-E1028 WeakPolarHBondContact O-CG 3.41Å; C1008-G1029 PolarHBondContact O-N 2.98Å
1009P70.2Confident74.5Confident54 Ų5452.1 Ų52.135%0.35129%0.291SS..PPolyproline II helixtrans-60.6153.7178.927-34.5000110.6G1011 W1012P1009-G1011 PolarHBondContact O-N 2.04Å; P1009-W1012 WeakPolarHBondContact O-CB 3.18Å; P1009-W1012 PolarHBondContact O-N 2.81Å
1010S78.9Confident74.6Confident45 Ų4555.2 Ų55.232%0.31531%0.311SS..THydrogen-bonded Turntrans-48.3129.7-174.4-57.20000113G1027 E1028S1010-G1027 WeakPolarHBondContact CA-O 3.48Å; S1010-E1028 PolarHBondContact OG-N 2.99Å
1011G76.6Confident75Confident4 Ų453.3 Ų53.34%0.04130%0.304CS..THydrogen-bonded Turntrans98.1-7.6-172.100000115.4P1009 P1020 C1021 G1027 P1044P1009-G1011 PolarHBondContact O-N 2.04Å; G1011-P1020 CarbonylContact O-C 3.57Å; G1011-P1020 WeakPolarHBondContact O-CA 3.03Å; G1011-C1021 WeakPolarHBondContact CA-SG 3.5Å; G1011-C1021 PolarHBondContact O-N 3.48Å; G1011-C1021 PolarHBondContact O-SG 3.15Å; G1011-G1027 PolarHBondContact N-O 2.83Å; G1011-P1044 VanDerWaalsContact CA-O 3.26Å; G1011-P1044 WeakPolarHBondContact CA-O 3.42Å; G1011-P1044 PolarHBondContact N-O 2.03Å
1012W80.4Confident75.3Confident100 Ų10053.8 Ų53.838%0.37931%0.311SS..EExtended strand (participates in β ladder)trans-126.8153.5-177.4-57.988.7000113.2C1008 P1009 T1019 P1020C1008-W1012 HydrophobicContact CB-CB 4.16Å; C1008-W1012 WeakPolarHBondContact CB-O 3.49Å; P1009-W1012 WeakPolarHBondContact O-CB 3.18Å; P1009-W1012 PolarHBondContact O-N 2.81Å; W1012-T1019 CarbonylContact C-O 3.16Å; W1012-T1019 WeakPolarHBondContact CA-O 3.03Å; W1012-P1020 HydrophobicContact CE3-CB 4.43Å; W1012-P1020 HydrophobicContact CZ3-CB 4.37Å
1013T82.4Confident75Confident43 Ų4356.8 Ų56.826%0.26433%0.331SS..EExtended strand (participates in β ladder)trans-156.4-176.8-179-165.30000111.2C1017 T1019 G1029T1013-C1017 CarbonylContact O-C 3.5Å; T1013-C1017 WeakPolarHBondContact O-CA 3.43Å; T1013-T1019 PolarHBondContact N-O 2.88Å; T1013-T1019 VanDerWaalsContact O-CB 3.27Å; T1013-T1019 WeakPolarHBondContact O-CB 2.96Å; T1013-T1019 PolarHBondContact O-N 2.91Å; T1013-T1019 VanDerWaalsContact O-N 3.17Å; T1013-T1019 VanDerWaalsContact O-O 3.11Å; T1013-G1029 PolarHBondContact OG1-O 2.9Å
1014G75.3Confident74.8Confident26 Ų2657.4 Ų57.427%0.26833%0.332SS..SBendtrans84.4163.8-173.100000113.3C1008 D1016 C1017C1008-G1014 PolarHBondContact SG-O 3.34Å; C1008-G1014 VanDerWaalsContact SG-O 3.33Å; G1014-D1016 VanDerWaalsContact C-N 3.26Å; G1014-D1016 PolarHBondContact O-N 2.97Å; G1014-D1016 VanDerWaalsContact O-N 3.16Å; G1014-C1017 PolarHBondContact O-N 2.79Å
1015P70.5Confident75.6Confident115 Ų11561 Ų6175%0.74734%0.34SS*.THydrogen-bonded Turntrans-68.4-18.8-165.527.7-36.5000115C1006C1006-P1015 PolarHBondContact SG-O 2.96Å; C1006-P1015 VanDerWaalsContact SG-O 3.41Å
1016D67.9Low76.1Confident40 Ų4060.2 Ų60.221%0.21433%0.328CS..THydrogen-bonded Turntrans-114.17174.670.3-17.1000112.9N984 G986 G1014 R1018N984-D1016 VanDerWaalsContact O-CB 3.24Å; N984-D1016 WeakPolarHBondContact O-CB 3.35Å; G986-D1016 PolarHBondContact N-O 2.03Å; G1014-D1016 VanDerWaalsContact C-N 3.26Å; G1014-D1016 PolarHBondContact O-N 2.97Å; G1014-D1016 VanDerWaalsContact O-N 3.16Å; D1016-R1018 PolarHBondContact O-N 3.32Å; D1016-R1018 PolarHBondContact OD1-N 2.04Å; D1016-R1018 WeakPolarHBondContact OD2-CD 3.01Å; D1016-R1018 WeakPolarHBondContact OD2-CG 3.2Å; D1016-R1018 IonicContact OD2-CZ 2.72Å; D1016-R1018 IonicContact OD2-NE 2.7Å; D1016-R1018 PolarHBondContact OD2-NE 2.72Å
1017C71.5Confident76.2Confident8 Ų860 Ų605%0.05433%0.328CS..SBendtrans59.118.5-177.5-52.70000116.5V997 C1006 C1008 T1013 G1014V997-C1017 HydrophobicContact CG1-CB 3.97Å; C1006-C1017 WeakPolarHBondContact CB-SG 3.46Å; C1008-C1017 WeakPolarHBondContact CA-SG 3.15Å; C1008-C1017 HydrophobicContact CB-CB 3.64Å; C1008-C1017 WeakPolarHBondContact CB-SG 3.3Å; C1008-C1017 PolarHBondContact N-SG 2.99Å; C1008-C1017 WeakPolarHBondContact SG-CA 3.06Å; C1008-C1017 WeakPolarHBondContact SG-CB 3.44Å; C1008-C1017 CovalentContact SG-SG 2.04Å; C1008-C1017 PolarHBondContact SG-SG 3.33Å; T1013-C1017 CarbonylContact O-C 3.5Å; T1013-C1017 WeakPolarHBondContact O-CA 3.43Å; G1014-C1017 PolarHBondContact O-N 2.79Å
1018R71.5Confident76.4Confident102 Ų10260.4 Ų60.439%0.38533%0.333SS..  trans-87.4-0.5176.5-60-175.2-148.3-96.1-4.6114.3N984 D988 D1016N984-R1018 PolarHBondContact OD1-NH2 2.92Å; D988-R1018 IonicContact OD2-NH1 2.69Å; D988-R1018 PolarHBondContact OD2-NH1 3.18Å; D1016-R1018 PolarHBondContact O-N 3.32Å; D1016-R1018 PolarHBondContact OD1-N 2.04Å; D1016-R1018 WeakPolarHBondContact OD2-CD 3.01Å; D1016-R1018 WeakPolarHBondContact OD2-CG 3.2Å; D1016-R1018 IonicContact OD2-CZ 2.72Å; D1016-R1018 IonicContact OD2-NE 2.7Å; D1016-R1018 PolarHBondContact OD2-NE 2.72Å
1019T77Confident76.5Confident71 Ų7161.1 Ų61.144%0.43634%0.343SS..EExtended strand (participates in β ladder)trans-98119.7-179.6-43.80000108.9W1012 T1013W1012-T1019 CarbonylContact C-O 3.16Å; W1012-T1019 WeakPolarHBondContact CA-O 3.03Å; T1013-T1019 PolarHBondContact N-O 2.88Å; T1013-T1019 VanDerWaalsContact O-CB 3.27Å; T1013-T1019 WeakPolarHBondContact O-CB 2.96Å; T1013-T1019 PolarHBondContact O-N 2.91Å; T1013-T1019 VanDerWaalsContact O-N 3.17Å; T1013-T1019 VanDerWaalsContact O-O 3.11Å
1020P75.6Confident77Confident79 Ų7958.9 Ų58.951%0.51333%0.329SS..EExtended strand (participates in β ladder)trans-68.215917329.4-34.9000111G1011 W1012G1011-P1020 CarbonylContact O-C 3.57Å; G1011-P1020 WeakPolarHBondContact O-CA 3.03Å; W1012-P1020 HydrophobicContact CE3-CB 4.43Å; W1012-P1020 HydrophobicContact CZ3-CB 4.37Å
1021C82.7Confident77.2Confident14 Ų1464.3 Ų64.310%0.09535%0.349CS..PPolyproline II helixtrans-56.1145.8177.1-62.70000112.7G1011 R1025 C1030 P1044G1011-C1021 WeakPolarHBondContact CA-SG 3.5Å; G1011-C1021 PolarHBondContact O-N 3.48Å; G1011-C1021 PolarHBondContact O-SG 3.15Å; C1021-R1025 WeakPolarHBondContact CB-O 3.37Å; C1021-C1030 WeakPolarHBondContact CA-SG 3.44Å; C1021-C1030 HydrophobicContact CB-CB 3.76Å; C1021-C1030 WeakPolarHBondContact CB-SG 3.44Å; C1021-C1030 WeakPolarHBondContact SG-CB 3.15Å; C1021-C1030 CovalentContact SG-SG 2.02Å; C1021-C1030 PolarHBondContact SG-SG 2.86Å; C1021-P1044 HydrophobicContact CB-CB 4.1Å
1022P78.9Confident77.3Confident53 Ų5369.7 Ų69.734%0.34437%0.373SS..PPolyproline II helixtrans-66.3152.7167.432.1-35.1000109.9D1024 R1025P1022-D1024 WeakPolarHBondContact CB-OD1 3.26Å; P1022-D1024 PolarHBondContact O-N 2.68Å; P1022-R1025 HydrophobicContact CG-CB 4.06Å; P1022-R1025 HydrophobicContact CG-CG 4.3Å; P1022-R1025 PolarHBondContact O-N 3.45Å
1023P69.6Low77.4Confident119 Ų11968.5 Ų68.577%0.77338%0.377SS*.THydrogen-bonded Turntrans-63.9-14.6-164.8-23.735000116.1
1024D75.2Confident77.3Confident89 Ų8967.5 Ų67.548%0.47637%0.371SS..THydrogen-bonded Turntrans-92.20.5178.160.1-58.5000113.8P1022 C1034P1022-D1024 WeakPolarHBondContact CB-OD1 3.26Å; P1022-D1024 PolarHBondContact O-N 2.68Å; D1024-C1034 WeakPolarHBondContact O-CB 3.31Å; D1024-C1034 PolarHBondContact O-N 2.78Å
1025R85.6Confident77.6Confident92 Ų9274.2 Ų74.235%0.34739%0.388SS..EExtended strand (participates in β ladder)trans-137.4156.7-174.2-69.3175158.4-79.8-8.6114.2C1021 P1022 C1030 E1031 E1032C1021-R1025 WeakPolarHBondContact CB-O 3.37Å; P1022-R1025 HydrophobicContact CG-CB 4.06Å; P1022-R1025 HydrophobicContact CG-CG 4.3Å; P1022-R1025 PolarHBondContact O-N 3.45Å; R1025-C1030 HydrophobicContact CB-CB 4.12Å; R1025-C1030 WeakPolarHBondContact CD-O 3.45Å; R1025-C1030 PolarHBondContact NH1-O 3.4Å; R1025-E1031 VanDerWaalsContact NH1-C 3.34Å; R1025-E1031 PolarHBondContact NH1-O 3.27Å; R1025-E1032 CarbonylContact C-O 3.57Å; R1025-E1032 WeakPolarHBondContact CA-O 3.47Å; R1025-E1032 WeakPolarHBondContact CB-O 3.4Å
1026W85Confident78.1Confident71 Ų7170.3 Ų70.327%0.26936%0.364SS..EExtended strand (participates in β ladder)trans-152.3175.9-178.370.7-81.1000112.7C1030 E1031 E1032 P1044 T1046 G1047W1026-C1030 CarbonylContact O-C 3.5Å; W1026-C1030 WeakPolarHBondContact O-CA 3.47Å; W1026-E1031 PolarHBondContact O-N 3.1Å; W1026-E1032 HydrophobicContact CD2-CB 3.9Å; W1026-E1032 VanDerWaalsContact CE2-CB 3.5Å; W1026-E1032 HydrophobicContact CG-CB 4.1Å; W1026-E1032 HydrophobicContact CZ2-CB 3.96Å; W1026-E1032 HydrophobicContact CZ2-CG 4.12Å; W1026-E1032 PolarHBondContact N-O 3.26Å; W1026-E1032 PolarHBondContact O-N 2.02Å; W1026-E1032 VanDerWaalsContact O-N 3.16Å; W1026-P1044 CarbonylContact C-O 3.6Å; W1026-P1044 WeakPolarHBondContact CA-O 3.24Å; W1026-P1044 WeakPolarHBondContact CB-O 3.44Å; W1026-T1046 VanDerWaalsContact CZ3-C 3.44Å; W1026-T1046 WeakPolarHBondContact CZ3-O 3.22Å; W1026-G1047 VanDerWaalsContact CD2-N 3.27Å
1027G78.7Confident78.7Confident7 Ų773 Ų737%0.07238%0.375CS..SBendtrans88.7-173.4175.100000113.4S1010 G1011 G1029 C1030 P1044S1010-G1027 WeakPolarHBondContact CA-O 3.48Å; G1011-G1027 PolarHBondContact N-O 2.83Å; G1027-G1029 PolarHBondContact O-N 3.15Å; G1027-C1030 PolarHBondContact O-N 3.11Å; G1027-C1030 VanDerWaalsContact O-N 3.15Å; G1027-P1044 PolarHBondContact N-O 2.95Å
1028E76.2Confident79Confident124 Ų12476.5 Ų76.558%0.57939%0.393SS*.G310 helixtrans-60.7130.7176.4-162.4178.3163.200109.4C1008 S1010 C1030 E1031C1008-E1028 WeakPolarHBondContact O-CG 3.41Å; S1010-E1028 PolarHBondContact OG-N 2.99Å; E1028-C1030 PolarHBondContact O-N 3.11Å; E1028-E1031 PolarHBondContact O-N 2.79Å
1029G76.8Confident79Confident28 Ų2874.9 Ų74.929%0.28941%0.408SS..G310 helixtrans62.2-2.1-174.600000116.7C1008 T1013 G1027C1008-G1029 PolarHBondContact O-N 2.98Å; T1013-G1029 PolarHBondContact OG1-O 2.9Å; G1027-G1029 PolarHBondContact O-N 3.15Å
1030C81.6Confident79Confident6 Ų672.1 Ų72.14%0.04139%0.393CS..G310 helixtrans66.934.5-171.2-43.20000114.9C1021 R1025 W1026 G1027 E1028C1021-C1030 WeakPolarHBondContact CA-SG 3.44Å; C1021-C1030 HydrophobicContact CB-CB 3.76Å; C1021-C1030 WeakPolarHBondContact CB-SG 3.44Å; C1021-C1030 WeakPolarHBondContact SG-CB 3.15Å; C1021-C1030 CovalentContact SG-SG 2.02Å; C1021-C1030 PolarHBondContact SG-SG 2.86Å; R1025-C1030 HydrophobicContact CB-CB 4.12Å; R1025-C1030 WeakPolarHBondContact CD-O 3.45Å; R1025-C1030 PolarHBondContact NH1-O 3.4Å; W1026-C1030 CarbonylContact O-C 3.5Å; W1026-C1030 WeakPolarHBondContact O-CA 3.47Å; G1027-C1030 PolarHBondContact O-N 3.11Å; G1027-C1030 VanDerWaalsContact O-N 3.15Å; E1028-C1030 PolarHBondContact O-N 3.11Å
1031E82.5Confident79.1Confident160 Ų16072.9 Ų72.975%0.74840%0.397SS*.  trans-72.8-33.3-177.2-63-164161.200113.9R1025 W1026 E1028R1025-E1031 VanDerWaalsContact NH1-C 3.34Å; R1025-E1031 PolarHBondContact NH1-O 3.27Å; W1026-E1031 PolarHBondContact O-N 3.1Å; E1028-E1031 PolarHBondContact O-N 2.79Å
1032E79.1Confident79Confident116 Ų11673.3 Ų73.354%0.54240%0.4SS..EExtended strand (participates in β ladder)trans-80.7152.7-177-76.4-68.3167.600113.2R1025 W1026R1025-E1032 CarbonylContact C-O 3.57Å; R1025-E1032 WeakPolarHBondContact CA-O 3.47Å; R1025-E1032 WeakPolarHBondContact CB-O 3.4Å; W1026-E1032 HydrophobicContact CD2-CB 3.9Å; W1026-E1032 VanDerWaalsContact CE2-CB 3.5Å; W1026-E1032 HydrophobicContact CG-CB 4.1Å; W1026-E1032 HydrophobicContact CZ2-CB 3.96Å; W1026-E1032 HydrophobicContact CZ2-CG 4.12Å; W1026-E1032 PolarHBondContact N-O 3.26Å; W1026-E1032 PolarHBondContact O-N 2.02Å; W1026-E1032 VanDerWaalsContact O-N 3.16Å
1033V80.9Confident79Confident76 Ų7673.5 Ų73.546%0.46140%0.398SS..EExtended strand (participates in β ladder)trans-108.1126.2-172.8-179.70000111.7
1034C80.7Confident79.2Confident21 Ų2170.1 Ų70.114%0.14238%0.376CS..  trans-70.1140.3175.3-64.80000111.6D1024 C1042D1024-C1034 WeakPolarHBondContact O-CB 3.31Å; D1024-C1034 PolarHBondContact O-N 2.78Å; C1034-C1042 HydrophobicContact CB-CB 3.58Å; C1034-C1042 WeakPolarHBondContact CB-SG 3.27Å; C1034-C1042 WeakPolarHBondContact SG-CB 3.31Å; C1034-C1042 CovalentContact SG-SG 2.03Å; C1034-C1042 PolarHBondContact SG-SG 2.86Å
1035R81.3Confident79.4Confident167 Ų16770.4 Ų70.463%0.6338%0.376SS*.  trans-133.251.6-177.7-56.5-178.685162.57111.1R1059R1035-R1059 VanDerWaalsContact O-CB 3.3Å; R1035-R1059 WeakPolarHBondContact O-CB 3.39Å; R1035-R1059 WeakPolarHBondContact O-CD 3.02Å; R1035-R1059 WeakPolarHBondContact O-CG 3.34Å
1036C82.3Confident79.2Confident34 Ų3469.4 Ų69.423%0.2338%0.381CS..  trans-88.3129179.7-51.50000110.9G1040 C1049C1036-G1040 WeakPolarHBondContact CB-O 3.38Å; C1036-C1049 WeakPolarHBondContact CA-SG 3.44Å; C1036-C1049 HydrophobicContact CB-CB 3.8Å; C1036-C1049 WeakPolarHBondContact CB-SG 3.34Å; C1036-C1049 VanDerWaalsContact SG-CA 3.52Å; C1036-C1049 WeakPolarHBondContact SG-CB 3.04Å; C1036-C1049 CovalentContact SG-SG 2.04Å; C1036-C1049 PolarHBondContact SG-SG 3.19Å
1037E80.4Confident78.8Confident96 Ų9666.9 Ų66.945%0.44938%0.377SS..  trans-100.5176176.9-63.5171.8-146.500109.6G1039 G1040 R1059E1037-G1039 PolarHBondContact O-N 3.04Å; E1037-G1040 PolarHBondContact O-N 2.79Å; E1037-R1059 WeakPolarHBondContact CA-O 3.3Å; E1037-R1059 WeakPolarHBondContact CB-O 3.21Å; E1037-R1059 PolarHBondContact N-O 2.97Å
1038N77.3Confident78.7Confident82 Ų8272.4 Ų72.444%0.43940%0.402SS..THydrogen-bonded Turntrans50.922.5177.3-64.7-44000116.6P1052 W1055 C1060N1038-P1052 VanDerWaalsContact O-CG 3.26Å; N1038-P1052 WeakPolarHBondContact O-CG 3.43Å; N1038-W1055 HydrophobicContact CB-CD2 4.06Å; N1038-W1055 HydrophobicContact CB-CE3 4.34Å; N1038-W1055 HydrophobicContact CB-CG 4.3Å; N1038-W1055 VanDerWaalsContact ND2-CE3 3.26Å; N1038-W1055 VanDerWaalsContact ND2-CZ3 3.29Å; N1038-W1055 WeakPolarHBondContact ND2-CZ3 3.27Å; N1038-C1060 PolarHBondContact ND2-O 2.04Å
1039G71.7Confident79.1Confident68 Ų6866.9 Ų66.970%0.70138%0.377SS*.THydrogen-bonded Turntrans8119.1-179.200000114.9E1037E1037-G1039 PolarHBondContact O-N 3.04Å
1040G76.3Confident79.2Confident12 Ų1268.1 Ų68.112%0.12438%0.379CS..PPolyproline II helixtrans-63.6133.7173.100000113C1036 E1037 T1050C1036-G1040 WeakPolarHBondContact CB-O 3.38Å; E1037-G1040 PolarHBondContact O-N 2.79Å; G1040-T1050 CarbonylContact C-O 3.5Å; G1040-T1050 VanDerWaalsContact CA-O 3.22Å; G1040-T1050 WeakPolarHBondContact CA-O 3.37Å
1041T77.8Confident79.4Confident95 Ų9567.9 Ų67.958%0.58338%0.378SS*.EExtended strand (participates in β ladder)trans-85.8129.1176.529.90000111.2T1050T1041-T1050 PolarHBondContact N-O 3.24Å; T1041-T1050 PolarHBondContact O-N 3.23Å; T1041-T1050 PolarHBondContact O-OG1 2.89Å; T1041-T1050 PolarHBondContact OG1-O 3.42Å; T1041-T1050 PolarHBondContact OG1-OG1 3.19Å
1042C81.8Confident79.3Confident24 Ų2462.6 Ų62.616%0.16236%0.357CS..EExtended strand (participates in β ladder)trans-80137.4-179.1-163.30000111.7C1034 P1044C1034-C1042 HydrophobicContact CB-CB 3.58Å; C1034-C1042 WeakPolarHBondContact CB-SG 3.27Å; C1034-C1042 WeakPolarHBondContact SG-CB 3.31Å; C1034-C1042 CovalentContact SG-SG 2.03Å; C1034-C1042 PolarHBondContact SG-SG 2.86Å; C1042-P1044 WeakPolarHBondContact O-CD 3.35Å
1043D77.5Confident79.4Confident56 Ų5658.7 Ų58.730%0.29935%0.345SS..PPolyproline II helixtrans-76.3120.3168.5179.5-88.9000110.6I1045 T1046 G1047 M1048D1043-I1045 PolarHBondContact O-N 3.44Å; D1043-I1045 VanDerWaalsContact O-N 3.15Å; D1043-I1045 WeakPolarHBondContact OD1-CA 3.04Å; D1043-I1045 WeakPolarHBondContact OD1-CB 3.44Å; D1043-I1045 PolarHBondContact OD1-N 3.07Å; D1043-T1046 WeakPolarHBondContact CB-OG1 3.03Å; D1043-T1046 PolarHBondContact O-N 3.34Å; D1043-T1046 WeakPolarHBondContact OD1-CB 3.38Å; D1043-T1046 PolarHBondContact OD1-N 2.81Å; D1043-T1046 PolarHBondContact OD1-OG1 2.85Å; D1043-G1047 WeakPolarHBondContact O-CA 3.32Å; D1043-G1047 PolarHBondContact O-N 3.16Å; D1043-M1048 HydrophobicContact CB-CB 4.25Å; D1043-M1048 WeakPolarHBondContact CB-O 3.41Å; D1043-M1048 PolarHBondContact N-O 3.04Å
1044P75.4Confident79.6Confident49 Ų4955.3 Ų55.332%0.31833%0.325SS..THydrogen-bonded Turntrans-61.4-22.8-176.8-28.337.7000115.4G1011 C1021 W1026 G1027 C1042G1011-P1044 VanDerWaalsContact CA-O 3.26Å; G1011-P1044 WeakPolarHBondContact CA-O 3.42Å; G1011-P1044 PolarHBondContact N-O 2.03Å; C1021-P1044 HydrophobicContact CB-CB 4.1Å; W1026-P1044 CarbonylContact C-O 3.6Å; W1026-P1044 WeakPolarHBondContact CA-O 3.24Å; W1026-P1044 WeakPolarHBondContact CB-O 3.44Å; G1027-P1044 PolarHBondContact N-O 2.95Å; C1042-P1044 WeakPolarHBondContact O-CD 3.35Å
1045I78.6Confident79.9Confident94 Ų9457.6 Ų57.648%0.48233%0.331SS..THydrogen-bonded Turntrans-91.9-36.6-172.2-48.9-173.5000110.4D1043D1043-I1045 PolarHBondContact O-N 3.44Å; D1043-I1045 VanDerWaalsContact O-N 3.15Å; D1043-I1045 WeakPolarHBondContact OD1-CA 3.04Å; D1043-I1045 WeakPolarHBondContact OD1-CB 3.44Å; D1043-I1045 PolarHBondContact OD1-N 3.07Å
1046T80.8Confident80.1Confident72 Ų7251.9 Ų51.944%0.44231%0.311SS..THydrogen-bonded Turntrans-124.8-7.3-166.563.20000115W1026 D1043 M1048W1026-T1046 VanDerWaalsContact CZ3-C 3.44Å; W1026-T1046 WeakPolarHBondContact CZ3-O 3.22Å; D1043-T1046 WeakPolarHBondContact CB-OG1 3.03Å; D1043-T1046 PolarHBondContact O-N 3.34Å; D1043-T1046 WeakPolarHBondContact OD1-CB 3.38Å; D1043-T1046 PolarHBondContact OD1-N 2.81Å; D1043-T1046 PolarHBondContact OD1-OG1 2.85Å; T1046-M1048 PolarHBondContact O-N 3.47Å
1047G76.3Confident80.1Confident18 Ų1851.7 Ų51.719%0.18631%0.314CS..  trans69.78.1-178.700000114.4W1026 D1043 C1049W1026-G1047 VanDerWaalsContact CD2-N 3.27Å; D1043-G1047 WeakPolarHBondContact O-CA 3.32Å; D1043-G1047 PolarHBondContact O-N 3.16Å; G1047-C1049 PolarHBondContact O-N 3.22Å
1048M78.2Confident80Confident123 Ų12356.1 Ų56.161%0.60633%0.332SS*.  trans-73125.2-177-165.7-178.6-52.200110.2D1043 T1046 T1050D1043-M1048 HydrophobicContact CB-CB 4.25Å; D1043-M1048 WeakPolarHBondContact CB-O 3.41Å; D1043-M1048 PolarHBondContact N-O 3.04Å; T1046-M1048 PolarHBondContact O-N 3.47Å; M1048-T1050 PolarHBondContact O-N 3.26Å
1049C83Confident80.2Confident8 Ų856.9 Ų56.95%0.05433%0.329CS..EExtended strand (participates in β ladder)trans-75.8124174.5-60.40000110.6C1036 G1047C1036-C1049 WeakPolarHBondContact CA-SG 3.44Å; C1036-C1049 HydrophobicContact CB-CB 3.8Å; C1036-C1049 WeakPolarHBondContact CB-SG 3.34Å; C1036-C1049 VanDerWaalsContact SG-CA 3.52Å; C1036-C1049 WeakPolarHBondContact SG-CB 3.04Å; C1036-C1049 CovalentContact SG-SG 2.04Å; C1036-C1049 PolarHBondContact SG-SG 3.19Å; G1047-C1049 PolarHBondContact O-N 3.22Å
1050T79.5Confident80.9Confident53 Ų5353.7 Ų53.733%0.32530%0.295SS..EExtended strand (participates in β ladder)trans-96112.617052.20000109.2G1040 T1041 M1048G1040-T1050 CarbonylContact C-O 3.5Å; G1040-T1050 VanDerWaalsContact CA-O 3.22Å; G1040-T1050 WeakPolarHBondContact CA-O 3.37Å; T1041-T1050 PolarHBondContact N-O 3.24Å; T1041-T1050 PolarHBondContact O-N 3.23Å; T1041-T1050 PolarHBondContact O-OG1 2.89Å; T1041-T1050 PolarHBondContact OG1-O 3.42Å; T1041-T1050 PolarHBondContact OG1-OG1 3.19Å; M1048-T1050 PolarHBondContact O-N 3.26Å
1051C85.2Confident81.4Confident1 Ų157 Ų571%0.00731%0.308CS..PPolyproline II helixtrans-92.1133.1-164.5-55.90000112.4W1055 C1060 V1071 N1072C1051-W1055 HydrophobicContact CB-CB 4.16Å; C1051-W1055 WeakPolarHBondContact CB-O 3.01Å; C1051-C1060 WeakPolarHBondContact CA-SG 3.25Å; C1051-C1060 HydrophobicContact CB-CB 3.58Å; C1051-C1060 WeakPolarHBondContact CB-SG 3.36Å; C1051-C1060 WeakPolarHBondContact SG-CA 3.04Å; C1051-C1060 WeakPolarHBondContact SG-CB 3.06Å; C1051-C1060 CovalentContact SG-SG 2.03Å; C1051-C1060 PolarHBondContact SG-SG 2.77Å; C1051-V1071 WeakPolarHBondContact O-CA 3.42Å; C1051-V1071 WeakPolarHBondContact O-CG1 3.44Å; C1051-N1072 VanDerWaalsContact CB-OD1 3.32Å; C1051-N1072 WeakPolarHBondContact CB-OD1 3.41Å; C1051-N1072 PolarHBondContact N-OD1 3.45Å; C1051-N1072 PolarHBondContact O-N 2.03Å; C1051-N1072 PolarHBondContact SG-OD1 2.92Å
1052P81Confident81.8Confident49 Ų4959.3 Ų59.332%0.31831%0.306SS..PPolyproline II helixtrans-61.4157.4177.226.5-34000111.2N1038 G1054 W1055N1038-P1052 VanDerWaalsContact O-CG 3.26Å; N1038-P1052 WeakPolarHBondContact O-CG 3.43Å; P1052-G1054 PolarHBondContact O-N 2.72Å; P1052-W1055 PolarHBondContact O-N 3.45Å; P1052-W1055 VanDerWaalsContact O-N 3.08Å
1053A82.5Confident81.8Confident34 Ų3465 Ų6528%0.28133%0.33SS..THydrogen-bonded Turntrans-55.4131.3-17200000112.5G1070 R1088A1053-G1070 WeakPolarHBondContact CA-O 3.16Å; A1053-R1088 HydrophobicContact CB-CB 4.26Å; A1053-R1088 WeakPolarHBondContact O-CG 3.44Å
1054G83.3Confident82.2Confident5 Ų563.2 Ų63.25%0.05232%0.322CS..THydrogen-bonded Turntrans100.3-9.6-172.500000115.2P1052 E1063 C1064 G1070 P1087P1052-G1054 PolarHBondContact O-N 2.72Å; G1054-E1063 CarbonylContact O-C 3.42Å; G1054-E1063 WeakPolarHBondContact O-CA 3.46Å; G1054-C1064 WeakPolarHBondContact CA-SG 3.4Å; G1054-C1064 PolarHBondContact O-N 3.24Å; G1054-C1064 PolarHBondContact O-SG 3.2Å; G1054-C1064 VanDerWaalsContact O-SG 3.4Å; G1054-G1070 PolarHBondContact N-O 3.24Å; G1054-P1087 WeakPolarHBondContact CA-O 3.47Å; G1054-P1087 PolarHBondContact N-O 2.93Å
1055W87.7Confident82.5Confident70 Ų7063.2 Ų63.227%0.26532%0.322SS..EExtended strand (participates in β ladder)trans-124.5147.5-176.3-61.490.5000113.5N1038 C1051 P1052 C1060 R1062 E1063 N1072N1038-W1055 HydrophobicContact CB-CD2 4.06Å; N1038-W1055 HydrophobicContact CB-CE3 4.34Å; N1038-W1055 HydrophobicContact CB-CG 4.3Å; N1038-W1055 VanDerWaalsContact ND2-CE3 3.26Å; N1038-W1055 VanDerWaalsContact ND2-CZ3 3.29Å; N1038-W1055 WeakPolarHBondContact ND2-CZ3 3.27Å; C1051-W1055 HydrophobicContact CB-CB 4.16Å; C1051-W1055 WeakPolarHBondContact CB-O 3.01Å; P1052-W1055 PolarHBondContact O-N 3.45Å; P1052-W1055 VanDerWaalsContact O-N 3.08Å; W1055-C1060 HydrophobicContact CB-CB 4.33Å; W1055-R1062 CarbonylContact C-O 3.5Å; W1055-R1062 WeakPolarHBondContact CA-O 3.32Å; W1055-E1063 HydrophobicContact CE3-CG 4.23Å; W1055-E1063 HydrophobicContact CH2-CG 3.64Å; W1055-E1063 HydrophobicContact CZ2-CG 4.22Å; W1055-E1063 HydrophobicContact CZ3-CG 3.66Å; W1055-N1072 CarbonylContact O-C 3.56Å; W1055-N1072 WeakPolarHBondContact O-CA 3.27Å
1056F86.6Confident82.5Confident47 Ų4766.5 Ų66.521%0.20635%0.346CS..EExtended strand (participates in β ladder)trans-148.6-178.9170.784.7-54.6000111.4C1060 E1061 R1062 E1063 P1065 C1073F1056-C1060 CarbonylContact O-C 3.35Å; F1056-C1060 WeakPolarHBondContact O-CA 3.42Å; F1056-E1061 PolarHBondContact O-N 3.41Å; F1056-R1062 HydrophobicContact CD1-CB 3.77Å; F1056-R1062 WeakPolarHBondContact CD1-O 3.35Å; F1056-R1062 HydrophobicContact CE1-CB 3.53Å; F1056-R1062 HydrophobicContact CE1-CG 4.5Å; F1056-R1062 HydrophobicContact CZ-CB 4.4Å; F1056-R1062 VanDerWaalsContact CZ-CZ 3.49Å; F1056-R1062 PolarHBondContact N-O 3.45Å; F1056-R1062 PolarHBondContact O-N 2.82Å; F1056-R1062 VanDerWaalsContact O-O 3.12Å; F1056-E1063 VanDerWaalsContact CE1-O 3.23Å; F1056-E1063 WeakPolarHBondContact CE1-O 3.47Å; F1056-P1065 HydrophobicContact CE1-CG 3.9Å; F1056-P1065 HydrophobicContact CE2-CG 4.31Å; F1056-P1065 HydrophobicContact CZ-CG 3.65Å; F1056-C1073 HydrophobicContact CB-CB 4.12Å; F1056-C1073 HydrophobicContact CG-CB 4.47Å
1057G82.3Confident82.3Confident29 Ų2964.1 Ų64.130%0.29934%0.336SS..SBendtrans116.3175.4-173.700000111.2R1059 E1061G1057-R1059 PolarHBondContact O-N 3.41Å; G1057-E1061 VanDerWaalsContact CA-OE2 3.26Å; G1057-E1061 WeakPolarHBondContact CA-OE2 3.36Å
1058K77.4Confident82.7Confident189 Ų18966 Ų6682%0.82234%0.342SS*.SBendtrans-72-16.5-178.9-73.1-166.4175.4-170.20113.1E1061K1058-E1061 PolarHBondContact N-OE1 3.13Å; K1058-E1061 PolarHBondContact N-OE2 3.38Å
1059R82.1Confident82.9Confident99 Ų9961.3 Ų61.337%0.37432%0.318SS..SBendtrans-133.713.2-177.6-58.6-174.7179.2175.64.9111.8R1035 E1037 G1057 E1061R1035-R1059 VanDerWaalsContact O-CB 3.3Å; R1035-R1059 WeakPolarHBondContact O-CB 3.39Å; R1035-R1059 WeakPolarHBondContact O-CD 3.02Å; R1035-R1059 WeakPolarHBondContact O-CG 3.34Å; E1037-R1059 WeakPolarHBondContact CA-O 3.3Å; E1037-R1059 WeakPolarHBondContact CB-O 3.21Å; E1037-R1059 PolarHBondContact N-O 2.97Å; G1057-R1059 PolarHBondContact O-N 3.41Å; R1059-E1061 VanDerWaalsContact C-N 3.25Å; R1059-E1061 VanDerWaalsContact CA-OE2 3.31Å; R1059-E1061 WeakPolarHBondContact CA-OE2 3.28Å; R1059-E1061 HydrophobicContact CB-CB 4.49Å; R1059-E1061 WeakPolarHBondContact CB-OE2 3.41Å; R1059-E1061 PolarHBondContact N-OE2 3.01Å; R1059-E1061 PolarHBondContact O-N 2.96Å
1060C86.3Confident82.9Confident0 Ų061 Ų610%032%0.317CS..SBendtrans65.227.4-172.8-43.40000114N1038 C1051 W1055 F1056 R1062N1038-C1060 PolarHBondContact ND2-O 2.04Å; C1051-C1060 WeakPolarHBondContact CA-SG 3.25Å; C1051-C1060 HydrophobicContact CB-CB 3.58Å; C1051-C1060 WeakPolarHBondContact CB-SG 3.36Å; C1051-C1060 WeakPolarHBondContact SG-CA 3.04Å; C1051-C1060 WeakPolarHBondContact SG-CB 3.06Å; C1051-C1060 CovalentContact SG-SG 2.03Å; C1051-C1060 PolarHBondContact SG-SG 2.77Å; W1055-C1060 HydrophobicContact CB-CB 4.33Å; F1056-C1060 CarbonylContact O-C 3.35Å; F1056-C1060 WeakPolarHBondContact O-CA 3.42Å; C1060-R1062 VanDerWaalsContact C-N 3.29Å; C1060-R1062 PolarHBondContact O-N 2.8Å
1061E85.6Confident82.9Confident83 Ų8362.6 Ų62.639%0.38833%0.326SS..  trans-80.63.5-171.573.8-71.2-179.300114.8F1056 G1057 K1058 R1059F1056-E1061 PolarHBondContact O-N 3.41Å; G1057-E1061 VanDerWaalsContact CA-OE2 3.26Å; G1057-E1061 WeakPolarHBondContact CA-OE2 3.36Å; K1058-E1061 PolarHBondContact N-OE1 3.13Å; K1058-E1061 PolarHBondContact N-OE2 3.38Å; R1059-E1061 VanDerWaalsContact C-N 3.25Å; R1059-E1061 VanDerWaalsContact CA-OE2 3.31Å; R1059-E1061 WeakPolarHBondContact CA-OE2 3.28Å; R1059-E1061 HydrophobicContact CB-CB 4.49Å; R1059-E1061 WeakPolarHBondContact CB-OE2 3.41Å; R1059-E1061 PolarHBondContact N-OE2 3.01Å; R1059-E1061 PolarHBondContact O-N 2.96Å
1062R86.9Confident82.7Confident142 Ų14265.5 Ų65.554%0.53634%0.341SS..EExtended strand (participates in β ladder)trans-138.7140.6-175.7-58.7174.563.3-171.4-1.6112.9W1055 F1056 C1060W1055-R1062 CarbonylContact C-O 3.5Å; W1055-R1062 WeakPolarHBondContact CA-O 3.32Å; F1056-R1062 HydrophobicContact CD1-CB 3.77Å; F1056-R1062 WeakPolarHBondContact CD1-O 3.35Å; F1056-R1062 HydrophobicContact CE1-CB 3.53Å; F1056-R1062 HydrophobicContact CE1-CG 4.5Å; F1056-R1062 HydrophobicContact CZ-CB 4.4Å; F1056-R1062 VanDerWaalsContact CZ-CZ 3.49Å; F1056-R1062 PolarHBondContact N-O 3.45Å; F1056-R1062 PolarHBondContact O-N 2.82Å; F1056-R1062 VanDerWaalsContact O-O 3.12Å; C1060-R1062 VanDerWaalsContact C-N 3.29Å; C1060-R1062 PolarHBondContact O-N 2.8Å
1063E82.3Confident82.8Confident145 Ų14563.4 Ų63.468%0.67833%0.328SS*.EExtended strand (participates in β ladder)trans-69.2152.1169.2-60179.1166.300111.4G1054 W1055 F1056G1054-E1063 CarbonylContact O-C 3.42Å; G1054-E1063 WeakPolarHBondContact O-CA 3.46Å; W1055-E1063 HydrophobicContact CE3-CG 4.23Å; W1055-E1063 HydrophobicContact CH2-CG 3.64Å; W1055-E1063 HydrophobicContact CZ2-CG 4.22Å; W1055-E1063 HydrophobicContact CZ3-CG 3.66Å; F1056-E1063 VanDerWaalsContact CE1-O 3.23Å; F1056-E1063 WeakPolarHBondContact CE1-O 3.47Å
1064C84.4Confident82.7Confident17 Ų1765.8 Ų65.812%0.11535%0.348CS..PPolyproline II helixtrans-56.6138.5-179-62.90000113.4G1054 L1068 C1073 P1087G1054-C1064 WeakPolarHBondContact CA-SG 3.4Å; G1054-C1064 PolarHBondContact O-N 3.24Å; G1054-C1064 PolarHBondContact O-SG 3.2Å; G1054-C1064 VanDerWaalsContact O-SG 3.4Å; C1064-L1068 WeakPolarHBondContact CB-O 3.43Å; C1064-C1073 WeakPolarHBondContact CA-SG 3.39Å; C1064-C1073 HydrophobicContact CB-CB 3.8Å; C1064-C1073 WeakPolarHBondContact CB-SG 3.25Å; C1064-C1073 WeakPolarHBondContact SG-CB 2.99Å; C1064-C1073 CovalentContact SG-SG 2.03Å; C1064-C1073 PolarHBondContact SG-SG 2.82Å; C1064-P1087 HydrophobicContact CB-CB 4.15Å
1065P82.1Confident82.1Confident50 Ų5070.8 Ų70.833%0.32537%0.369SS..PPolyproline II helixtrans-61.1148.1167.7-19.232.9000111.3F1056 G1067 L1068F1056-P1065 HydrophobicContact CE1-CG 3.9Å; F1056-P1065 HydrophobicContact CE2-CG 4.31Å; F1056-P1065 HydrophobicContact CZ-CG 3.65Å; P1065-G1067 PolarHBondContact O-N 3.1Å; P1065-G1067 VanDerWaalsContact O-N 3.17Å; P1065-L1068 HydrophobicContact CB-CD1 4.33Å; P1065-L1068 HydrophobicContact CG-CD1 4.1Å; P1065-L1068 PolarHBondContact O-N 2.66Å
1066V79.2Confident81.8Confident162 Ų16273 Ų7398%0.98238%0.382SS*.THydrogen-bonded Turntrans-56.1122176.1-176.10000109.8
1067G75.9Confident81.5Confident23 Ų2371.3 Ų71.324%0.23738%0.376CS..THydrogen-bonded Turntrans104.9-3.4-175.400000115P1065 C1077P1065-G1067 PolarHBondContact O-N 3.1Å; P1065-G1067 VanDerWaalsContact O-N 3.17Å; G1067-C1077 VanDerWaalsContact C-SG 3.5Å; G1067-C1077 WeakPolarHBondContact O-CB 3.26Å; G1067-C1077 PolarHBondContact O-N 3.01Å
1068L84.9Confident81.3Confident58 Ų5876.7 Ų76.730%0.30439%0.394SS..EExtended strand (participates in β ladder)trans-123.4147.7176-64.1171.7000111.7C1064 P1065 C1073 Q1075C1064-L1068 WeakPolarHBondContact CB-O 3.43Å; P1065-L1068 HydrophobicContact CB-CD1 4.33Å; P1065-L1068 HydrophobicContact CG-CD1 4.1Å; P1065-L1068 PolarHBondContact O-N 2.66Å; L1068-C1073 HydrophobicContact CB-CB 4.07Å; L1068-Q1075 CarbonylContact C-O 3.32Å; L1068-Q1075 WeakPolarHBondContact CA-O 3.04Å
1069H83.7Confident81.3Confident23 Ų2368.9 Ų68.911%0.10636%0.362CS..EExtended strand (participates in β ladder)trans-145.3174.4178.175.883.7000113.2C1073 A1074 Q1075 P1087 G1090H1069-C1073 CarbonylContact O-C 3.59Å; H1069-C1073 VanDerWaalsContact O-C 3.27Å; H1069-C1073 WeakPolarHBondContact O-CA 3.41Å; H1069-A1074 PolarHBondContact O-N 2.98Å; H1069-Q1075 VanDerWaalsContact CE1-CB 3.47Å; H1069-Q1075 WeakPolarHBondContact CE1-CB 3.15Å; H1069-Q1075 PolarHBondContact CE1-OE1 2.02Å; H1069-Q1075 PolarHBondContact N-O 2.58Å; H1069-Q1075 PolarHBondContact ND1-OE1 3.17Å; H1069-Q1075 WeakPolarHBondContact O-CB 3.48Å; H1069-Q1075 PolarHBondContact O-N 3.22Å; H1069-Q1075 VanDerWaalsContact O-N 3.09Å; H1069-P1087 CarbonylContact C-O 3.55Å; H1069-P1087 WeakPolarHBondContact CA-O 3.46Å; H1069-P1087 WeakPolarHBondContact CB-O 3.25Å; H1069-G1090 VanDerWaalsContact CG-CA 3.46Å
1070G81.5Confident80.8Confident3 Ų368.6 Ų68.63%0.03137%0.368CS..SBendtrans83-171.3171.900000114.1A1053 G1054 C1073 P1087A1053-G1070 WeakPolarHBondContact CA-O 3.16Å; G1054-G1070 PolarHBondContact N-O 3.24Å; G1070-C1073 WeakPolarHBondContact O-CA 3.19Å; G1070-C1073 PolarHBondContact O-N 3.39Å; G1070-P1087 PolarHBondContact N-O 2.97Å
1071V81.1Confident80.2Confident85 Ų8571.7 Ų71.752%0.51538%0.384SS..G310 helixtrans-58.7133.5178.5172.20000109.6C1051 C1073 A1074C1051-V1071 WeakPolarHBondContact O-CA 3.42Å; C1051-V1071 WeakPolarHBondContact O-CG1 3.44Å; V1071-C1073 PolarHBondContact O-N 3.43Å; V1071-A1074 WeakPolarHBondContact O-CB 3.38Å; V1071-A1074 PolarHBondContact O-N 2.98Å
1072N80.5Confident79.4Confident63 Ų6374.8 Ų74.834%0.33740%0.404SS..G310 helixtrans53.613.7-171.2-67-32.8000115.3C1051 W1055 A1074C1051-N1072 VanDerWaalsContact CB-OD1 3.32Å; C1051-N1072 WeakPolarHBondContact CB-OD1 3.41Å; C1051-N1072 PolarHBondContact N-OD1 3.45Å; C1051-N1072 PolarHBondContact O-N 2.03Å; C1051-N1072 PolarHBondContact SG-OD1 2.92Å; W1055-N1072 CarbonylContact O-C 3.56Å; W1055-N1072 WeakPolarHBondContact O-CA 3.27Å; N1072-A1074 HydrophobicContact CB-CB 4.43Å; N1072-A1074 PolarHBondContact O-N 2.88Å
1073C83.1Confident78.9Confident5 Ų568.7 Ų68.73%0.03438%0.384CS..G310 helixtrans53.531.4-167-49.50000113.3F1056 C1064 L1068 H1069 G1070 V1071 Q1075F1056-C1073 HydrophobicContact CB-CB 4.12Å; F1056-C1073 HydrophobicContact CG-CB 4.47Å; C1064-C1073 WeakPolarHBondContact CA-SG 3.39Å; C1064-C1073 HydrophobicContact CB-CB 3.8Å; C1064-C1073 WeakPolarHBondContact CB-SG 3.25Å; C1064-C1073 WeakPolarHBondContact SG-CB 2.99Å; C1064-C1073 CovalentContact SG-SG 2.03Å; C1064-C1073 PolarHBondContact SG-SG 2.82Å; L1068-C1073 HydrophobicContact CB-CB 4.07Å; H1069-C1073 CarbonylContact O-C 3.59Å; H1069-C1073 VanDerWaalsContact O-C 3.27Å; H1069-C1073 WeakPolarHBondContact O-CA 3.41Å; G1070-C1073 WeakPolarHBondContact O-CA 3.19Å; G1070-C1073 PolarHBondContact O-N 3.39Å; V1071-C1073 PolarHBondContact O-N 3.43Å; C1073-Q1075 VanDerWaalsContact C-N 3.29Å; C1073-Q1075 PolarHBondContact O-N 2.76Å
1074A80Confident78.6Confident84 Ų8467.1 Ų67.169%0.69438%0.38SS*.  trans-78.7-4.7-170.500000114.9H1069 V1071 N1072H1069-A1074 PolarHBondContact O-N 2.98Å; V1071-A1074 WeakPolarHBondContact O-CB 3.38Å; V1071-A1074 PolarHBondContact O-N 2.98Å; N1072-A1074 HydrophobicContact CB-CB 4.43Å; N1072-A1074 PolarHBondContact O-N 2.88Å
1075Q70.9Confident78.5Confident109 Ų10967.4 Ų67.451%0.50938%0.382SS..EExtended strand (participates in β ladder)trans-109.6137.2-178.1-61.1177-5500110.3L1068 H1069 C1073L1068-Q1075 CarbonylContact C-O 3.32Å; L1068-Q1075 WeakPolarHBondContact CA-O 3.04Å; H1069-Q1075 VanDerWaalsContact CE1-CB 3.47Å; H1069-Q1075 WeakPolarHBondContact CE1-CB 3.15Å; H1069-Q1075 PolarHBondContact CE1-OE1 2.02Å; H1069-Q1075 PolarHBondContact N-O 2.58Å; H1069-Q1075 PolarHBondContact ND1-OE1 3.17Å; H1069-Q1075 WeakPolarHBondContact O-CB 3.48Å; H1069-Q1075 PolarHBondContact O-N 3.22Å; H1069-Q1075 VanDerWaalsContact O-N 3.09Å; C1073-Q1075 VanDerWaalsContact C-N 3.29Å; C1073-Q1075 PolarHBondContact O-N 2.76Å
1076H80Confident78.4Confident116 Ų11667.8 Ų67.854%0.53738%0.381SS..EExtended strand (participates in β ladder)trans-85.5132.9177.8-164.8-73.8000110.5H1078H1076-H1078 PolarHBondContact O-CD2 3.46Å; H1076-H1078 PolarHBondContact O-N 2.99Å
1077C80.6Confident78.4Confident12 Ų1262.9 Ų62.98%0.08135%0.352CS..  trans-66.1116.9172.4-650000109.6G1067 C1079 C1085G1067-C1077 VanDerWaalsContact C-SG 3.5Å; G1067-C1077 WeakPolarHBondContact O-CB 3.26Å; G1067-C1077 PolarHBondContact O-N 3.01Å; C1077-C1079 PolarHBondContact O-N 2.93Å; C1077-C1085 HydrophobicContact CB-CB 3.52Å; C1077-C1085 WeakPolarHBondContact CB-SG 3.45Å; C1077-C1085 WeakPolarHBondContact SG-CB 3.21Å; C1077-C1085 CovalentContact SG-SG 2.03Å; C1077-C1085 PolarHBondContact SG-SG 3.23Å
1078H78.1Confident78.7Confident143 Ų14369.7 Ų69.766%0.66237%0.371SS*.  trans-87.422179-72.7-80.1000113.3H1076 L1080 A1102H1076-H1078 PolarHBondContact O-CD2 3.46Å; H1076-H1078 PolarHBondContact O-N 2.99Å; H1078-L1080 PolarHBondContact O-N 3.27Å; H1078-L1080 VanDerWaalsContact O-N 3.14Å; H1078-A1102 WeakPolarHBondContact O-CB 3.4Å
1079C78.8Confident78.5Confident24 Ų2471.2 Ų71.216%0.16238%0.383CS..  trans-71.5106-178.4-48.60000111.5C1077 G1083 C1092C1077-C1079 PolarHBondContact O-N 2.93Å; C1079-G1083 VanDerWaalsContact CB-O 3.26Å; C1079-G1083 WeakPolarHBondContact CB-O 3.33Å; C1079-C1092 WeakPolarHBondContact CA-SG 3.13Å; C1079-C1092 HydrophobicContact CB-CB 3.78Å; C1079-C1092 WeakPolarHBondContact CB-SG 3.47Å; C1079-C1092 VanDerWaalsContact SG-CA 3.53Å; C1079-C1092 WeakPolarHBondContact SG-CB 3.21Å; C1079-C1092 CovalentContact SG-SG 2.04Å; C1079-C1092 PolarHBondContact SG-SG 2.93Å
1080L71.6Confident78.1Confident93 Ų9370.9 Ų70.949%0.48739%0.385SS..  trans-75.4170173-62.7169.7000110.9H1078 N1082 G1083 A1102 E1104H1078-L1080 PolarHBondContact O-N 3.27Å; H1078-L1080 VanDerWaalsContact O-N 3.14Å; L1080-N1082 VanDerWaalsContact C-N 3.3Å; L1080-N1082 PolarHBondContact O-N 3.17Å; L1080-N1082 VanDerWaalsContact O-N 3.15Å; L1080-G1083 PolarHBondContact O-N 3.35Å; L1080-A1102 WeakPolarHBondContact CB-O 3.22Å; L1080-A1102 PolarHBondContact N-O 3.47Å; L1080-E1104 HydrophobicContact CD1-CB 3.84Å
1081N73.4Confident77.9Confident65 Ų6577.4 Ų77.435%0.34842%0.415SS..THydrogen-bonded Turntrans5341.1168.1-56.4-57.8000114.8G1083 W1098 C1103N1081-G1083 VanDerWaalsContact C-N 3.27Å; N1081-G1083 PolarHBondContact O-N 2.84Å; N1081-W1098 HydrophobicContact CB-CD2 3.57Å; N1081-W1098 HydrophobicContact CB-CE3 4.07Å; N1081-W1098 HydrophobicContact CB-CG 3.77Å; N1081-W1098 HydrophobicContact CB-CZ2 4.12Å; N1081-W1098 WeakPolarHBondContact ND2-CZ3 3.32Å; N1081-W1098 WeakPolarHBondContact OD1-CH2 3.28Å; N1081-W1098 WeakPolarHBondContact OD1-CZ2 3.24Å; N1081-C1103 PolarHBondContact ND2-O 2.76Å
1082N67.9Low77.9Confident149 Ų14974.2 Ų74.280%0.79740%0.396SS*.THydrogen-bonded Turntrans58.928.4-177.3-60.5-11.4000114.7L1080L1080-N1082 VanDerWaalsContact C-N 3.3Å; L1080-N1082 PolarHBondContact O-N 3.17Å; L1080-N1082 VanDerWaalsContact O-N 3.15Å
1083G76Confident77.9Confident13 Ų1379.7 Ų79.713%0.13441%0.412CS..PPolyproline II helixtrans-62135.2168.800000111.9C1079 L1080 N1081 R1093C1079-G1083 VanDerWaalsContact CB-O 3.26Å; C1079-G1083 WeakPolarHBondContact CB-O 3.33Å; L1080-G1083 PolarHBondContact O-N 3.35Å; N1081-G1083 VanDerWaalsContact C-N 3.27Å; N1081-G1083 PolarHBondContact O-N 2.84Å; G1083-R1093 WeakPolarHBondContact CA-O 3.03Å
1084I76.1Confident77.8Confident112 Ų11279.9 Ų79.957%0.57441%0.414SS*.EExtended strand (participates in β ladder)trans-92.8119.7-179.4-60.2173.5000109.2R1093I1084-R1093 PolarHBondContact N-O 2.93Å; I1084-R1093 PolarHBondContact O-N 3.18Å
1085C82.9Confident77.9Confident24 Ų2477.2 Ų77.216%0.16239%0.391CS..EExtended strand (participates in β ladder)trans-81.9139.7-178.1-170.80000112.4C1077 E1091C1077-C1085 HydrophobicContact CB-CB 3.52Å; C1077-C1085 WeakPolarHBondContact CB-SG 3.45Å; C1077-C1085 WeakPolarHBondContact SG-CB 3.21Å; C1077-C1085 CovalentContact SG-SG 2.03Å; C1077-C1085 PolarHBondContact SG-SG 3.23Å; C1085-E1091 CarbonylContact C-O 3.52Å; C1085-E1091 WeakPolarHBondContact CA-O 3.19Å
1086D80.8Confident78.3Confident57 Ų5774.8 Ų74.831%0.30539%0.385SS..PPolyproline II helixtrans-76.2123.9163.9-177.1-73.2000110.5R1088 T1089 G1090 E1091D1086-R1088 PolarHBondContact O-N 2.92Å; D1086-R1088 WeakPolarHBondContact OD1-CA 3.24Å; D1086-R1088 WeakPolarHBondContact OD1-CB 3.43Å; D1086-R1088 PolarHBondContact OD1-N 2.86Å; D1086-T1089 WeakPolarHBondContact CB-OG1 3.39Å; D1086-T1089 PolarHBondContact OD1-N 3.3Å; D1086-G1090 WeakPolarHBondContact O-CA 3.17Å; D1086-G1090 PolarHBondContact O-N 3.11Å; D1086-E1091 PolarHBondContact N-O 2.8Å
1087P79.6Confident78.3Confident59 Ų5969.2 Ų69.238%0.38336%0.359SS..THydrogen-bonded Turntrans-60.2-15.8-178-28.337000116.1G1054 C1064 H1069 G1070G1054-P1087 WeakPolarHBondContact CA-O 3.47Å; G1054-P1087 PolarHBondContact N-O 2.93Å; C1064-P1087 HydrophobicContact CB-CB 4.15Å; H1069-P1087 CarbonylContact C-O 3.55Å; H1069-P1087 WeakPolarHBondContact CA-O 3.46Å; H1069-P1087 WeakPolarHBondContact CB-O 3.25Å; G1070-P1087 PolarHBondContact N-O 2.97Å
1088R80.4Confident78.5Confident167 Ų16771.4 Ų71.463%0.6337%0.366SS*.THydrogen-bonded Turntrans-106.9-42.1-174.5-53.5-170.6-72.3-169.3-5.7112.1A1053 D1086A1053-R1088 HydrophobicContact CB-CB 4.26Å; A1053-R1088 WeakPolarHBondContact O-CG 3.44Å; D1086-R1088 PolarHBondContact O-N 2.92Å; D1086-R1088 WeakPolarHBondContact OD1-CA 3.24Å; D1086-R1088 WeakPolarHBondContact OD1-CB 3.43Å; D1086-R1088 PolarHBondContact OD1-N 2.86Å
1089T81.2Confident78.7Confident90 Ų9067.7 Ų67.755%0.55235%0.349SS*.THydrogen-bonded Turntrans-97.7-22.1-178.5670000114.1D1086 E1091D1086-T1089 WeakPolarHBondContact CB-OG1 3.39Å; D1086-T1089 PolarHBondContact OD1-N 3.3Å; T1089-E1091 VanDerWaalsContact C-N 3.27Å; T1089-E1091 WeakPolarHBondContact OG1-CB 3.15Å; T1089-E1091 PolarHBondContact OG1-N 3.14Å
1090G76.5Confident78.7Confident15 Ų1568.1 Ų68.116%0.15536%0.358CS..  trans78.54.6-171.800000114.6H1069 D1086H1069-G1090 VanDerWaalsContact CG-CA 3.46Å; D1086-G1090 WeakPolarHBondContact O-CA 3.17Å; D1086-G1090 PolarHBondContact O-N 3.11Å
1091E75.4Confident78.9Confident140 Ų14068.8 Ų68.865%0.65437%0.371SS*.  trans-69.4130.1-175.4-170.2179.8163.100112.1C1085 D1086 T1089C1085-E1091 CarbonylContact C-O 3.52Å; C1085-E1091 WeakPolarHBondContact CA-O 3.19Å; D1086-E1091 PolarHBondContact N-O 2.8Å; T1089-E1091 VanDerWaalsContact C-N 3.27Å; T1089-E1091 WeakPolarHBondContact OG1-CB 3.15Å; T1089-E1091 PolarHBondContact OG1-N 3.14Å
1092C82.4Confident79.1Confident18 Ų1866.8 Ų66.812%0.12236%0.363CS..EExtended strand (participates in β ladder)trans-91.8108-175.9-62.60000112.6C1079 C1094C1079-C1092 WeakPolarHBondContact CA-SG 3.13Å; C1079-C1092 HydrophobicContact CB-CB 3.78Å; C1079-C1092 WeakPolarHBondContact CB-SG 3.47Å; C1079-C1092 VanDerWaalsContact SG-CA 3.53Å; C1079-C1092 WeakPolarHBondContact SG-CB 3.21Å; C1079-C1092 CovalentContact SG-SG 2.04Å; C1079-C1092 PolarHBondContact SG-SG 2.93Å; C1092-C1094 PolarHBondContact O-N 2.72Å
1093R79.4Confident79.9Confident178 Ų17859.7 Ų59.767%0.67233%0.325SS*.EExtended strand (participates in β ladder)trans-77.1100.7165.9-74.4-17860.2-120.1-3.6110.3G1083 I1084G1083-R1093 WeakPolarHBondContact CA-O 3.03Å; I1084-R1093 PolarHBondContact N-O 2.93Å; I1084-R1093 PolarHBondContact O-N 3.18Å
1094C82.8Confident80.1Confident10 Ų1062.1 Ų62.17%0.06833%0.333CS..PPolyproline II helixtrans-66140.2-176.1-55.40000114C1092 W1098 C1103C1092-C1094 PolarHBondContact O-N 2.72Å; C1094-W1098 HydrophobicContact CB-CB 4.23Å; C1094-W1098 WeakPolarHBondContact CB-O 3.36Å; C1094-C1103 WeakPolarHBondContact CA-SG 3.26Å; C1094-C1103 HydrophobicContact CB-CB 3.8Å; C1094-C1103 WeakPolarHBondContact CB-SG 3.36Å; C1094-C1103 WeakPolarHBondContact SG-CA 3.28Å; C1094-C1103 WeakPolarHBondContact SG-CB 3.41Å; C1094-C1103 CovalentContact SG-SG 2.04Å; C1094-C1103 PolarHBondContact SG-SG 2.65Å
1095A80.4Confident80.4Confident27 Ų2762.9 Ų62.922%0.22333%0.332CS..PPolyproline II helixtrans-63.4156.2168.800000111.1G1097 W1098A1095-G1097 PolarHBondContact O-N 3.33Å; A1095-W1098 PolarHBondContact O-N 3.39Å
1096P80Confident80.2Confident58 Ų5869.5 Ų69.538%0.37735%0.354SS..THydrogen-bonded Turntrans-56129.3-179.8-25.935.3000113.3G1113 P1114 V1131P1096-G1113 WeakPolarHBondContact CA-O 3.05Å; P1096-P1114 HydrophobicContact CG-CB 4.33Å; P1096-V1131 HydrophobicContact CB-CG1 4.06Å
1097G80.9Confident80.3Confident0 Ų067.5 Ų67.50%034%0.344CS..THydrogen-bonded Turntrans104.7-6.3-176.200000115.8A1095 R1106 C1107 G1113 H1130A1095-G1097 PolarHBondContact O-N 3.33Å; G1097-R1106 WeakPolarHBondContact O-CA 3.41Å; G1097-C1107 VanDerWaalsContact CA-SG 3.54Å; G1097-C1107 PolarHBondContact O-N 3.46Å; G1097-C1107 PolarHBondContact O-SG 3.03Å; G1097-C1107 VanDerWaalsContact O-SG 3.32Å; G1097-G1113 PolarHBondContact N-O 2.86Å; G1097-H1130 VanDerWaalsContact CA-O 3.28Å; G1097-H1130 WeakPolarHBondContact CA-O 3.37Å; G1097-H1130 PolarHBondContact N-O 3.48Å
1098W85Confident80.2Confident58 Ų5867.3 Ų67.322%0.2235%0.348CS..EExtended strand (participates in β ladder)trans-127.3150-173.7-57.392.5000113.4N1081 C1094 A1095 C1103 F1105 R1106 S1115N1081-W1098 HydrophobicContact CB-CD2 3.57Å; N1081-W1098 HydrophobicContact CB-CE3 4.07Å; N1081-W1098 HydrophobicContact CB-CG 3.77Å; N1081-W1098 HydrophobicContact CB-CZ2 4.12Å; N1081-W1098 WeakPolarHBondContact ND2-CZ3 3.32Å; N1081-W1098 WeakPolarHBondContact OD1-CH2 3.28Å; N1081-W1098 WeakPolarHBondContact OD1-CZ2 3.24Å; C1094-W1098 HydrophobicContact CB-CB 4.23Å; C1094-W1098 WeakPolarHBondContact CB-O 3.36Å; A1095-W1098 PolarHBondContact O-N 3.39Å; W1098-C1103 HydrophobicContact CB-CB 4.27Å; W1098-F1105 CarbonylContact C-O 3.55Å; W1098-F1105 WeakPolarHBondContact CA-O 3.01Å; W1098-R1106 HydrophobicContact CE3-CG 3.96Å; W1098-R1106 HydrophobicContact CH2-CG 3.69Å; W1098-R1106 HydrophobicContact CZ2-CG 4.34Å; W1098-R1106 HydrophobicContact CZ3-CB 4.43Å; W1098-R1106 HydrophobicContact CZ3-CG 3.47Å; W1098-R1106 VanDerWaalsContact CZ3-CG 3.47Å; W1098-S1115 WeakPolarHBondContact O-CA 3.25Å
1099M81.6Confident80Confident64 Ų6469.2 Ų69.232%0.31536%0.361SS..EExtended strand (participates in β ladder)trans-149.3179178.758.1153.359.300110.6C1103 E1104 F1105 C1116M1099-C1103 CarbonylContact O-C 3.56Å; M1099-C1103 WeakPolarHBondContact O-CA 3.14Å; M1099-E1104 PolarHBondContact O-N 3.09Å; M1099-F1105 HydrophobicContact CG-CB 4.17Å; M1099-F1105 PolarHBondContact N-O 2.94Å; M1099-F1105 PolarHBondContact O-N 3.09Å; M1099-F1105 VanDerWaalsContact O-O 3.05Å; M1099-C1116 HydrophobicContact CB-CB 4.4Å; M1099-C1116 HydrophobicContact CE-CB 3.48Å; M1099-C1116 VanDerWaalsContact CE-CB 3.48Å
1100G77.5Confident79.8Confident33 Ų3366.6 Ų66.634%0.3435%0.351SS..SBendtrans96.2162-167.400000111.2A1102 C1103 E1104G1100-A1102 PolarHBondContact O-N 2.76Å; G1100-C1103 PolarHBondContact O-N 3.09Å; G1100-E1104 VanDerWaalsContact CA-OE2 3.26Å; G1100-E1104 WeakPolarHBondContact CA-OE2 3.46Å
1101S76.1Confident80.2Confident108 Ų10871.2 Ų71.276%0.75537%0.365SS*.THydrogen-bonded Turntrans-71.1-21.7-174.447.60000113.2E1104S1101-E1104 PolarHBondContact N-OE2 2.04Å
1102A78.7Confident80.7Confident23 Ų2368.3 Ų68.319%0.1935%0.349CS..THydrogen-bonded Turntrans-110.211.1173.700000112.2H1078 L1080 G1100 E1104H1078-A1102 WeakPolarHBondContact O-CB 3.4Å; L1080-A1102 WeakPolarHBondContact CB-O 3.22Å; L1080-A1102 PolarHBondContact N-O 3.47Å; G1100-A1102 PolarHBondContact O-N 2.76Å; A1102-E1104 VanDerWaalsContact C-OE2 3.27Å; A1102-E1104 VanDerWaalsContact CA-OE2 3.29Å; A1102-E1104 WeakPolarHBondContact CA-OE2 3.02Å; A1102-E1104 HydrophobicContact CB-CB 4.48Å; A1102-E1104 WeakPolarHBondContact CB-OE2 3.46Å; A1102-E1104 PolarHBondContact N-OE2 2.85Å; A1102-E1104 PolarHBondContact O-N 3.03Å
1103C85.3Confident80.6Confident0 Ų067.7 Ų67.70%035%0.345CS..SBendtrans58.529.6-171.6-49.20000113.8N1081 C1094 W1098 M1099 G1100N1081-C1103 PolarHBondContact ND2-O 2.76Å; C1094-C1103 WeakPolarHBondContact CA-SG 3.26Å; C1094-C1103 HydrophobicContact CB-CB 3.8Å; C1094-C1103 WeakPolarHBondContact CB-SG 3.36Å; C1094-C1103 WeakPolarHBondContact SG-CA 3.28Å; C1094-C1103 WeakPolarHBondContact SG-CB 3.41Å; C1094-C1103 CovalentContact SG-SG 2.04Å; C1094-C1103 PolarHBondContact SG-SG 2.65Å; W1098-C1103 HydrophobicContact CB-CB 4.27Å; M1099-C1103 CarbonylContact O-C 3.56Å; M1099-C1103 WeakPolarHBondContact O-CA 3.14Å; G1100-C1103 PolarHBondContact O-N 3.09Å
1104E80.2Confident80.5Confident64 Ų6462.7 Ų62.730%0.29934%0.336SS..  trans-76.6-26.9-172.569.8-81.5-160.400113.8L1080 M1099 G1100 S1101 A1102L1080-E1104 HydrophobicContact CD1-CB 3.84Å; M1099-E1104 PolarHBondContact O-N 3.09Å; G1100-E1104 VanDerWaalsContact CA-OE2 3.26Å; G1100-E1104 WeakPolarHBondContact CA-OE2 3.46Å; S1101-E1104 PolarHBondContact N-OE2 2.04Å; A1102-E1104 VanDerWaalsContact C-OE2 3.27Å; A1102-E1104 VanDerWaalsContact CA-OE2 3.29Å; A1102-E1104 WeakPolarHBondContact CA-OE2 3.02Å; A1102-E1104 HydrophobicContact CB-CB 4.48Å; A1102-E1104 WeakPolarHBondContact CB-OE2 3.46Å; A1102-E1104 PolarHBondContact N-OE2 2.85Å; A1102-E1104 PolarHBondContact O-N 3.03Å
1105F80.8Confident80.1Confident127 Ų12765.1 Ų65.156%0.55735%0.353SS*.EExtended strand (participates in β ladder)trans-102.8137.6-177.4-55.4-61.4000111.5W1098 M1099W1098-F1105 CarbonylContact C-O 3.55Å; W1098-F1105 WeakPolarHBondContact CA-O 3.01Å; M1099-F1105 HydrophobicContact CG-CB 4.17Å; M1099-F1105 PolarHBondContact N-O 2.94Å; M1099-F1105 PolarHBondContact O-N 3.09Å; M1099-F1105 VanDerWaalsContact O-O 3.05Å
1106R80.3Confident80.1Confident164 Ų16464 Ų6462%0.61934%0.344SS*.EExtended strand (participates in β ladder)trans-67.1157.8164.1-61-169.5-45.3-131.5-1.5109.9G1097 W1098 A1108G1097-R1106 WeakPolarHBondContact O-CA 3.41Å; W1098-R1106 HydrophobicContact CE3-CG 3.96Å; W1098-R1106 HydrophobicContact CH2-CG 3.69Å; W1098-R1106 HydrophobicContact CZ2-CG 4.34Å; W1098-R1106 HydrophobicContact CZ3-CB 4.43Å; W1098-R1106 HydrophobicContact CZ3-CG 3.47Å; W1098-R1106 VanDerWaalsContact CZ3-CG 3.47Å; R1106-A1108 PolarHBondContact O-N 3.15Å
1107C82.8Confident80Confident15 Ų1566.7 Ų66.710%0.10136%0.359CS..PPolyproline II helixtrans-50.6136.6168.2-56.30000112.3G1097 Y1111 C1116 H1130G1097-C1107 VanDerWaalsContact CA-SG 3.54Å; G1097-C1107 PolarHBondContact O-N 3.46Å; G1097-C1107 PolarHBondContact O-SG 3.03Å; G1097-C1107 VanDerWaalsContact O-SG 3.32Å; C1107-Y1111 VanDerWaalsContact CB-O 3.24Å; C1107-Y1111 WeakPolarHBondContact CB-O 3.26Å; C1107-C1116 WeakPolarHBondContact CA-SG 3.36Å; C1107-C1116 HydrophobicContact CB-CB 3.75Å; C1107-C1116 WeakPolarHBondContact CB-SG 3.24Å; C1107-C1116 VanDerWaalsContact SG-CA 3.57Å; C1107-C1116 WeakPolarHBondContact SG-CB 3.02Å; C1107-C1116 CovalentContact SG-SG 2.03Å; C1107-C1116 PolarHBondContact SG-SG 2.89Å; C1107-H1130 HydrophobicContact CB-CB 4.16Å
1108A76.5Confident79.9Confident55 Ų5567.6 Ų67.646%0.45537%0.368SS..PPolyproline II helixtrans-61156.3169.900000111.1R1106 G1110 Y1111R1106-A1108 PolarHBondContact O-N 3.15Å; A1108-G1110 PolarHBondContact O-N 3.04Å; A1108-G1110 VanDerWaalsContact O-N 3.17Å; A1108-Y1111 HydrophobicContact CB-CD2 4.16Å; A1108-Y1111 PolarHBondContact O-N 3.31Å
1109F76.9Confident79.6Confident207 Ų20768.9 Ų68.991%0.90838%0.382SS*.THydrogen-bonded Turntrans-54123179.1-67.3-75000111.1
1110G77.3Confident79.5Confident34 Ų3467 Ų6735%0.35138%0.375SS..THydrogen-bonded Turntrans98-0.6-177.100000115.7A1108 T1119 C1120A1108-G1110 PolarHBondContact O-N 3.04Å; A1108-G1110 VanDerWaalsContact O-N 3.17Å; G1110-T1119 WeakPolarHBondContact O-CA 3.41Å; G1110-C1120 PolarHBondContact O-N 3.29Å
1111Y84.5Confident79.4Confident112 Ų11271.3 Ų71.344%0.43939%0.387SS..EExtended strand (participates in β ladder)trans-119.3150.8179.8-63.5-95.4000112.7C1107 A1108 G1118 T1119C1107-Y1111 VanDerWaalsContact CB-O 3.24Å; C1107-Y1111 WeakPolarHBondContact CB-O 3.26Å; A1108-Y1111 HydrophobicContact CB-CD2 4.16Å; A1108-Y1111 PolarHBondContact O-N 3.31Å; Y1111-G1118 CarbonylContact C-O 3.24Å; Y1111-G1118 VanDerWaalsContact CA-O 3.28Å; Y1111-G1118 WeakPolarHBondContact CA-O 3.49Å; Y1111-T1119 HydrophobicContact CD1-CG2 3.84Å; Y1111-T1119 HydrophobicContact CE1-CG2 3.59Å
1112Y85.3Confident79.6Confident79 Ų7967.8 Ų67.831%0.3136%0.362SS..EExtended strand (participates in β ladder)trans-152.1169.6-177.879.2-84.3000114.1C1116 T1117 G1118 H1130Y1112-C1116 CarbonylContact O-C 3.53Å; Y1112-C1116 WeakPolarHBondContact O-CA 3.41Å; Y1112-T1117 PolarHBondContact O-N 2.84Å; Y1112-G1118 VanDerWaalsContact CD1-C 3.46Å; Y1112-G1118 WeakPolarHBondContact CD1-O 3.4Å; Y1112-G1118 PolarHBondContact N-O 3.34Å; Y1112-G1118 PolarHBondContact O-N 2.83Å; Y1112-H1130 CarbonylContact C-O 3.55Å; Y1112-H1130 WeakPolarHBondContact CA-O 3.1Å; Y1112-H1130 WeakPolarHBondContact CB-O 3.48Å
1113G80Confident79.3Confident5 Ų572.9 Ų72.95%0.05238%0.38CS..SBendtrans88.5-174.8172.600000114.3P1096 G1097 S1115 C1116 H1130P1096-G1113 WeakPolarHBondContact CA-O 3.05Å; G1097-G1113 PolarHBondContact N-O 2.86Å; G1113-S1115 PolarHBondContact O-N 2.92Å; G1113-C1116 PolarHBondContact O-N 2.9Å; G1113-H1130 PolarHBondContact N-O 2.77Å
1114P78.4Confident78.3Confident73 Ų7375.2 Ų75.247%0.47440%0.399SS..G310 helixtrans-63.5129.9179.126.9-33.5000110.3P1096 C1116 T1117P1096-P1114 HydrophobicContact CG-CB 4.33Å; P1114-C1116 PolarHBondContact O-N 2.78Å; P1114-T1117 PolarHBondContact O-N 2.03Å; P1114-T1117 PolarHBondContact O-OG1 3.29Å
1115S73.2Confident77.4Confident61 Ų6175.4 Ų75.443%0.42742%0.418SS..G310 helixtrans5026.2-170-54.10000113.9W1098 G1113 T1117W1098-S1115 WeakPolarHBondContact O-CA 3.25Å; G1113-S1115 PolarHBondContact O-N 2.92Å; S1115-T1117 VanDerWaalsContact C-N 3.25Å; S1115-T1117 PolarHBondContact O-N 3.14Å
1116C79.9Confident77.2Confident5 Ų570 Ų703%0.03440%0.397CS..G310 helixtrans56.631.1177.5-53.90000115.5M1099 C1107 Y1112 G1113 P1114 G1118M1099-C1116 HydrophobicContact CB-CB 4.4Å; M1099-C1116 HydrophobicContact CE-CB 3.48Å; M1099-C1116 VanDerWaalsContact CE-CB 3.48Å; C1107-C1116 WeakPolarHBondContact CA-SG 3.36Å; C1107-C1116 HydrophobicContact CB-CB 3.75Å; C1107-C1116 WeakPolarHBondContact CB-SG 3.24Å; C1107-C1116 VanDerWaalsContact SG-CA 3.57Å; C1107-C1116 WeakPolarHBondContact SG-CB 3.02Å; C1107-C1116 CovalentContact SG-SG 2.03Å; C1107-C1116 PolarHBondContact SG-SG 2.89Å; Y1112-C1116 CarbonylContact O-C 3.53Å; Y1112-C1116 WeakPolarHBondContact O-CA 3.41Å; G1113-C1116 PolarHBondContact O-N 2.9Å; P1114-C1116 PolarHBondContact O-N 2.78Å; C1116-G1118 PolarHBondContact O-N 2.91Å
1117T78.7Confident76.7Confident114 Ų11465.7 Ų65.770%0.69939%0.391SS*.  trans-74.5-16.2-172.546.30000115.3Y1112 P1114 S1115Y1112-T1117 PolarHBondContact O-N 2.84Å; P1114-T1117 PolarHBondContact O-N 2.03Å; P1114-T1117 PolarHBondContact O-OG1 3.29Å; S1115-T1117 VanDerWaalsContact C-N 3.25Å; S1115-T1117 PolarHBondContact O-N 3.14Å
1118G79.1Confident76.7Confident18 Ų1866.1 Ų66.119%0.18640%0.395CS..EExtended strand (participates in β ladder)trans-92.9145.3176.900000113Y1111 Y1112 C1116Y1111-G1118 CarbonylContact C-O 3.24Å; Y1111-G1118 VanDerWaalsContact CA-O 3.28Å; Y1111-G1118 WeakPolarHBondContact CA-O 3.49Å; Y1112-G1118 VanDerWaalsContact CD1-C 3.46Å; Y1112-G1118 WeakPolarHBondContact CD1-O 3.4Å; Y1112-G1118 PolarHBondContact N-O 3.34Å; Y1112-G1118 PolarHBondContact O-N 2.83Å; C1116-G1118 PolarHBondContact O-N 2.91Å
1119T78.4Confident76.7Confident85 Ų8565.8 Ų65.852%0.52139%0.385SS..EExtended strand (participates in β ladder)trans-105.4128.4174.647.40000111.9G1110 Y1111G1110-T1119 WeakPolarHBondContact O-CA 3.41Å; Y1111-T1119 HydrophobicContact CD1-CG2 3.84Å; Y1111-T1119 HydrophobicContact CE1-CG2 3.59Å
1120C79.1Confident76.7Confident25 Ų2559 Ų5917%0.16936%0.356CS..  trans-75.2142.2-178.9-54.30000111.6G1110 C1128G1110-C1120 PolarHBondContact O-N 3.29Å; C1120-C1128 HydrophobicContact CB-CB 3.61Å; C1120-C1128 WeakPolarHBondContact CB-SG 3.01Å; C1120-C1128 WeakPolarHBondContact SG-CB 3.25Å; C1120-C1128 CovalentContact SG-SG 2.03Å; C1120-C1128 PolarHBondContact SG-SG 3.38Å
1121Q75.9Confident77Confident124 Ų12460.4 Ų60.458%0.57936%0.358SS*.  trans-111.231.8178.5-61-172.62.100112.9K1145Q1121-K1145 HydrophobicContact CB-CD 4.07Å
1122C80.4Confident76.9Confident33 Ų3359 Ų5922%0.22336%0.361CS..  trans-69.8132.5-179.9-51.70000111.3A1126 C1135C1122-A1126 HydrophobicContact CB-CB 4.28Å; C1122-C1135 WeakPolarHBondContact CA-SG 3.4Å; C1122-C1135 HydrophobicContact CB-CB 3.84Å; C1122-C1135 WeakPolarHBondContact CB-SG 3.46Å; C1122-C1135 VanDerWaalsContact SG-CA 3.59Å; C1122-C1135 WeakPolarHBondContact SG-CB 3.39Å; C1122-C1135 CovalentContact SG-SG 2.04Å; C1122-C1135 PolarHBondContact SG-SG 2.81Å
1123K72Confident76.6Confident131 Ų13156 Ų5657%0.5735%0.354SS*.  trans-102.3177.3174.9-69.7-170.2175.2-179.20111.2G1125 A1126 K1145 D1147K1123-G1125 PolarHBondContact O-N 2.99Å; K1123-A1126 WeakPolarHBondContact O-CB 3.41Å; K1123-A1126 PolarHBondContact O-N 2.83Å; K1123-K1145 PolarHBondContact N-O 2.96Å; K1123-D1147 HydrophobicContact CB-CB 4.43Å; K1123-D1147 HydrophobicContact CD-CB 4.13Å
1124A64.3Low76.6Confident49 Ų4961.5 Ų61.541%0.40538%0.376SS..THydrogen-bonded Turntrans54.223.2176.700000115.7A1126 W1141A1124-A1126 VanDerWaalsContact C-N 3.29Å; A1124-A1126 PolarHBondContact O-N 3.11Å; A1124-W1141 HydrophobicContact CB-CD2 3.78Å; A1124-W1141 HydrophobicContact CB-CE3 3.91Å; A1124-W1141 HydrophobicContact CB-CG 4.37Å; A1124-W1141 HydrophobicContact CB-CH2 4.11Å; A1124-W1141 HydrophobicContact CB-CZ2 3.97Å; A1124-W1141 HydrophobicContact CB-CZ3 4.08Å
1125G61.8Low76.8Confident68 Ų6858.4 Ų58.470%0.70136%0.356SS*.THydrogen-bonded Turntrans73.814.1-177.900000114.8K1123K1123-G1125 PolarHBondContact O-N 2.99Å
1126A75.8Confident76.9Confident13 Ų1359.5 Ų59.511%0.10736%0.358CS..PPolyproline II helixtrans-61.7141.2176.200000112.2C1122 K1123 A1124 C1146C1122-A1126 HydrophobicContact CB-CB 4.28Å; K1123-A1126 WeakPolarHBondContact O-CB 3.41Å; K1123-A1126 PolarHBondContact O-N 2.83Å; A1124-A1126 VanDerWaalsContact C-N 3.29Å; A1124-A1126 PolarHBondContact O-N 3.11Å; A1126-C1146 HydrophobicContact CB-CB 3.54Å; A1126-C1146 WeakPolarHBondContact CB-SG 3.43Å
1127S71.4Confident76.9Confident73 Ų7360.6 Ų60.651%0.5137%0.365SS..EExtended strand (participates in β ladder)trans-73.1140.2-179.3-179.60000110.3C1135 D1136S1127-C1135 CarbonylContact O-C 3.57Å; S1127-C1135 WeakPolarHBondContact O-CA 3.42Å; S1127-D1136 PolarHBondContact N-O 3.11Å; S1127-D1136 PolarHBondContact O-N 3.12Å
1128C80.9Confident76.8Confident25 Ų2559.2 Ų59.217%0.16935%0.353CS..EExtended strand (participates in β ladder)trans-97.1132.3173.9-169.70000111.1C1120 H1130C1120-C1128 HydrophobicContact CB-CB 3.61Å; C1120-C1128 WeakPolarHBondContact CB-SG 3.01Å; C1120-C1128 WeakPolarHBondContact SG-CB 3.25Å; C1120-C1128 CovalentContact SG-SG 2.03Å; C1120-C1128 PolarHBondContact SG-SG 3.38Å; C1128-H1130 PolarHBondContact O-N 2.98Å; C1128-H1130 VanDerWaalsContact O-N 3.08Å
1129N77.5Confident76.7Confident48 Ų4860.8 Ų60.826%0.25736%0.359SS..  trans-72.3100.1170.3-173.8-34.3000110V1131 T1132 G1133 K1134N1129-V1131 PolarHBondContact O-N 3.42Å; N1129-V1131 WeakPolarHBondContact OD1-CB 3.49Å; N1129-V1131 PolarHBondContact OD1-N 3.21Å; N1129-T1132 PolarHBondContact O-N 2.79Å; N1129-G1133 PolarHBondContact O-N 2.03Å; N1129-K1134 HydrophobicContact CB-CB 4.44Å; N1129-K1134 WeakPolarHBondContact CB-O 3.49Å; N1129-K1134 PolarHBondContact N-O 3.34Å
1130H77.9Confident76.6Confident64 Ų6456.7 Ų56.730%0.29634%0.335SS..THydrogen-bonded Turntrans-43.5-28.7175.461.5-56.7000116.1G1097 C1107 Y1112 G1113 C1128G1097-H1130 VanDerWaalsContact CA-O 3.28Å; G1097-H1130 WeakPolarHBondContact CA-O 3.37Å; G1097-H1130 PolarHBondContact N-O 3.48Å; C1107-H1130 HydrophobicContact CB-CB 4.16Å; Y1112-H1130 CarbonylContact C-O 3.55Å; Y1112-H1130 WeakPolarHBondContact CA-O 3.1Å; Y1112-H1130 WeakPolarHBondContact CB-O 3.48Å; G1113-H1130 PolarHBondContact N-O 2.77Å; C1128-H1130 PolarHBondContact O-N 2.98Å; C1128-H1130 VanDerWaalsContact O-N 3.08Å
1131V82.4Confident76.8Confident63 Ų6358.8 Ų58.838%0.38234%0.339SS..THydrogen-bonded Turntrans-80.8-41.7179.6-1740000111.7P1096 N1129P1096-V1131 HydrophobicContact CB-CG1 4.06Å; N1129-V1131 PolarHBondContact O-N 3.42Å; N1129-V1131 WeakPolarHBondContact OD1-CB 3.49Å; N1129-V1131 PolarHBondContact OD1-N 3.21Å
1132T83.2Confident76.8Confident83 Ų8355.4 Ų55.451%0.50932%0.324SS..THydrogen-bonded Turntrans-118-15.4-165.560.10000115.4N1129 K1134N1129-T1132 PolarHBondContact O-N 2.79Å; T1132-K1134 PolarHBondContact O-N 3.46Å; T1132-K1134 PolarHBondContact OG1-N 3.47Å
1133G78.2Confident76.6Confident15 Ų1555 Ų5516%0.15533%0.326CS..  trans79.1-1.4-173.400000114.7N1129N1129-G1133 PolarHBondContact O-N 2.03Å
1134K80Confident76.8Confident121 Ų12155.9 Ų55.953%0.52633%0.332SS..  trans-67.3136.8178.6-173.7175.8-178.7-179.80110.9N1129 T1132N1129-K1134 HydrophobicContact CB-CB 4.44Å; N1129-K1134 WeakPolarHBondContact CB-O 3.49Å; N1129-K1134 PolarHBondContact N-O 3.34Å; T1132-K1134 PolarHBondContact O-N 3.46Å; T1132-K1134 PolarHBondContact OG1-N 3.47Å
1135C83Confident77.3Confident9 Ų957.8 Ų57.86%0.06133%0.331CS..EExtended strand (participates in β ladder)trans-85.9123.8175.1-54.90000111.1C1122 S1127 E1144 C1146C1122-C1135 WeakPolarHBondContact CA-SG 3.4Å; C1122-C1135 HydrophobicContact CB-CB 3.84Å; C1122-C1135 WeakPolarHBondContact CB-SG 3.46Å; C1122-C1135 VanDerWaalsContact SG-CA 3.59Å; C1122-C1135 WeakPolarHBondContact SG-CB 3.39Å; C1122-C1135 CovalentContact SG-SG 2.04Å; C1122-C1135 PolarHBondContact SG-SG 2.81Å; S1127-C1135 CarbonylContact O-C 3.57Å; S1127-C1135 WeakPolarHBondContact O-CA 3.42Å; C1135-E1144 PolarHBondContact SG-O 3.45Å; C1135-C1146 VanDerWaalsContact CB-SG 3.53Å
1136D75.1Confident78.2Confident84 Ų8454.5 Ų54.545%0.44930%0.298SS..EExtended strand (participates in β ladder)trans-88.7103.8170.8-65-43.7000108.5S1127S1127-D1136 PolarHBondContact N-O 3.11Å; S1127-D1136 PolarHBondContact O-N 3.12Å
1137C79.6Confident78.2Confident27 Ų2757.9 Ų57.918%0.18231%0.314CS..PPolyproline II helixtrans-72.1135.2-172.5-550000112.7W1141 C1146C1137-W1141 HydrophobicContact CB-CB 4.23Å; C1137-W1141 WeakPolarHBondContact CB-O 3.01Å; C1137-C1146 WeakPolarHBondContact CA-SG 3.36Å; C1137-C1146 HydrophobicContact CB-CB 3.77Å; C1137-C1146 WeakPolarHBondContact CB-SG 3.36Å; C1137-C1146 PolarHBondContact N-SG 2.79Å; C1137-C1146 VanDerWaalsContact SG-CA 3.51Å; C1137-C1146 WeakPolarHBondContact SG-CB 3.2Å; C1137-C1146 CovalentContact SG-SG 2.04Å; C1137-C1146 PolarHBondContact SG-SG 2.88Å
1138L76.2Confident78.7Confident86 Ų8661.8 Ų61.845%0.4532%0.317SS..PPolyproline II helixtrans-62.6150.4168.8-64.9172.7000110.2G1140 W1141L1138-G1140 PolarHBondContact O-N 3.12Å; L1138-W1141 PolarHBondContact O-N 3.36Å; L1138-W1141 VanDerWaalsContact O-N 3.12Å
1139P78.7Confident78.6Confident50 Ų5067.8 Ų67.833%0.32534%0.341SS..THydrogen-bonded Turntrans-47.7135.6175.5-29.936.5000112.3G1156 L1157 I1174P1139-G1156 WeakPolarHBondContact CA-O 3.47Å; P1139-L1157 HydrophobicContact CG-CD1 4.31Å; P1139-I1174 HydrophobicContact CB-CG2 4.42Å
1140G75.4Confident78.9Confident0 Ų066 Ų660%033%0.332CS..THydrogen-bonded Turntrans91.8-4.6-174.300000116.4L1138 C1150 G1156 H1173L1138-G1140 PolarHBondContact O-N 3.12Å; G1140-C1150 VanDerWaalsContact C-SG 3.56Å; G1140-C1150 WeakPolarHBondContact CA-SG 3.21Å; G1140-C1150 PolarHBondContact O-N 3.16Å; G1140-G1156 PolarHBondContact N-O 3.15Å; G1140-H1173 WeakPolarHBondContact CA-O 3.31Å; G1140-H1173 PolarHBondContact O-ND1 2.93Å
1141W82.6Confident78.9Confident69 Ų6966 Ų6626%0.26134%0.343SS..EExtended strand (participates in β ladder)trans-123.8152.3-177-59.788.2000113.4A1124 C1137 L1138 C1146 R1148 H1173A1124-W1141 HydrophobicContact CB-CD2 3.78Å; A1124-W1141 HydrophobicContact CB-CE3 3.91Å; A1124-W1141 HydrophobicContact CB-CG 4.37Å; A1124-W1141 HydrophobicContact CB-CH2 4.11Å; A1124-W1141 HydrophobicContact CB-CZ2 3.97Å; A1124-W1141 HydrophobicContact CB-CZ3 4.08Å; C1137-W1141 HydrophobicContact CB-CB 4.23Å; C1137-W1141 WeakPolarHBondContact CB-O 3.01Å; L1138-W1141 PolarHBondContact O-N 3.36Å; L1138-W1141 VanDerWaalsContact O-N 3.12Å; W1141-C1146 HydrophobicContact CB-CB 4.42Å; W1141-R1148 CarbonylContact C-O 3.44Å; W1141-R1148 WeakPolarHBondContact CA-O 3.05Å; W1141-H1173 AromaticContact CE2-CE1 3.83Å; W1141-H1173 AromaticContact CZ2-CE1 3.91Å; W1141-H1173 AromaticContact NE1-CE1 3.87Å
1142L76.4Confident78.5Confident52 Ų5271.4 Ų71.427%0.27236%0.364SS..EExtended strand (participates in β ladder)trans-145.8164.4-171.8-88.6172.4000112C1146 D1147 R1148 C1159L1142-C1146 CarbonylContact O-C 3.55Å; L1142-C1146 WeakPolarHBondContact O-CA 3.37Å; L1142-D1147 PolarHBondContact O-N 3.14Å; L1142-R1148 HydrophobicContact CB-CB 4.31Å; L1142-R1148 PolarHBondContact N-O 3.38Å; L1142-R1148 WeakPolarHBondContact O-CB 3.05Å; L1142-R1148 PolarHBondContact O-N 3.5Å; L1142-C1159 HydrophobicContact CD1-CB 4.22Å; L1142-C1159 WeakPolarHBondContact CD1-SG 3.03Å
1143G75.8Confident78.2Confident24 Ų2468.5 Ų68.525%0.24735%0.35CS..SBendtrans93.5158.4178.600000112.9K1145 C1146G1143-K1145 PolarHBondContact O-N 3.34Å; G1143-C1146 PolarHBondContact O-N 3.17Å
1144E76.3Confident78.4Confident151 Ų15172.9 Ų72.971%0.70636%0.363SS*.THydrogen-bonded Turntrans-57-22.5-174.6-66.2-60.2117.600114.5C1135C1135-E1144 PolarHBondContact SG-O 3.45Å
1145K75.6Confident78.5Confident88 Ų8870.1 Ų70.138%0.38335%0.35SS..THydrogen-bonded Turntrans-113.89.6176.8-61-175.7-173.6-178.20113.3Q1121 K1123 G1143 D1147Q1121-K1145 HydrophobicContact CB-CD 4.07Å; K1123-K1145 PolarHBondContact N-O 2.96Å; G1143-K1145 PolarHBondContact O-N 3.34Å; K1145-D1147 VanDerWaalsContact C-N 3.27Å; K1145-D1147 PolarHBondContact O-N 3.16Å
1146C80.7Confident78.2Confident0 Ų070.1 Ų70.10%035%0.351CS..SBendtrans54.539.4-177.5-50.90000113.8A1126 C1135 C1137 W1141 L1142 G1143A1126-C1146 HydrophobicContact CB-CB 3.54Å; A1126-C1146 WeakPolarHBondContact CB-SG 3.43Å; C1135-C1146 VanDerWaalsContact CB-SG 3.53Å; C1137-C1146 WeakPolarHBondContact CA-SG 3.36Å; C1137-C1146 HydrophobicContact CB-CB 3.77Å; C1137-C1146 WeakPolarHBondContact CB-SG 3.36Å; C1137-C1146 PolarHBondContact N-SG 2.79Å; C1137-C1146 VanDerWaalsContact SG-CA 3.51Å; C1137-C1146 WeakPolarHBondContact SG-CB 3.2Å; C1137-C1146 CovalentContact SG-SG 2.04Å; C1137-C1146 PolarHBondContact SG-SG 2.88Å; W1141-C1146 HydrophobicContact CB-CB 4.42Å; L1142-C1146 CarbonylContact O-C 3.55Å; L1142-C1146 WeakPolarHBondContact O-CA 3.37Å; G1143-C1146 PolarHBondContact O-N 3.17Å
1147D76.3Confident78.2Confident84 Ų8471.1 Ų71.145%0.44936%0.356SS..  trans-101-8.8-173.361.2-21000114.1K1123 L1142 K1145K1123-D1147 HydrophobicContact CB-CB 4.43Å; K1123-D1147 HydrophobicContact CD-CB 4.13Å; L1142-D1147 PolarHBondContact O-N 3.14Å; K1145-D1147 VanDerWaalsContact C-N 3.27Å; K1145-D1147 PolarHBondContact O-N 3.16Å
1148R81.5Confident77.8Confident155 Ų15575.6 Ų75.659%0.58538%0.378SS*.EExtended strand (participates in β ladder)trans-103131.5176.2-65.3166.455.1-140-5.3110.8W1141 L1142W1141-R1148 CarbonylContact C-O 3.44Å; W1141-R1148 WeakPolarHBondContact CA-O 3.05Å; L1142-R1148 HydrophobicContact CB-CB 4.31Å; L1142-R1148 PolarHBondContact N-O 3.38Å; L1142-R1148 WeakPolarHBondContact O-CB 3.05Å; L1142-R1148 PolarHBondContact O-N 3.5Å
1149K79.1Confident77.9Confident151 Ų15172 Ų7266%0.65736%0.36SS*.EExtended strand (participates in β ladder)trans-69.3158.7165.760.8-176.8179-179.60111.4
1150C82.4Confident77.8Confident11 Ų1173.2 Ų73.27%0.07437%0.369CS..PPolyproline II helixtrans-53.3153170.3-64.50000112.6G1140 Y1154 C1159 H1173G1140-C1150 VanDerWaalsContact C-SG 3.56Å; G1140-C1150 WeakPolarHBondContact CA-SG 3.21Å; G1140-C1150 PolarHBondContact O-N 3.16Å; C1150-Y1154 VanDerWaalsContact CB-O 3.24Å; C1150-Y1154 WeakPolarHBondContact CB-O 3.04Å; C1150-C1159 WeakPolarHBondContact CA-SG 3.41Å; C1150-C1159 HydrophobicContact CB-CB 3.83Å; C1150-C1159 WeakPolarHBondContact CB-SG 3.04Å; C1150-C1159 WeakPolarHBondContact SG-CB 3.35Å; C1150-C1159 CovalentContact SG-SG 2.03Å; C1150-C1159 PolarHBondContact SG-SG 3.41Å; C1150-H1173 HydrophobicContact CB-CB 4Å
1151A77.9Confident77.8Confident64 Ų6477.5 Ų77.553%0.52939%0.39SS..PPolyproline II helixtrans-63.1149.7167.800000110.7G1153 Y1154A1151-G1153 PolarHBondContact O-N 3.04Å; A1151-Y1154 HydrophobicContact CB-CD2 4.06Å; A1151-Y1154 PolarHBondContact O-N 3.33Å
1152Q74.7Confident77.6Confident176 Ų17678.5 Ų78.582%0.82240%0.403SS*.THydrogen-bonded Turntrans-65.7121.5-174.3-164.3162.9-7.300110.4
1153G75.8Confident77.6Confident21 Ų2177 Ų7722%0.21640%0.397CS..THydrogen-bonded Turntrans105.2-8.8-171.500000114.8A1151 C1163A1151-G1153 PolarHBondContact O-N 3.04Å; G1153-C1163 WeakPolarHBondContact O-CB 3.5Å; G1153-C1163 PolarHBondContact O-N 3.48Å
1154Y83.4Confident77.7Confident108 Ų10881.8 Ų81.842%0.42441%0.412SS..EExtended strand (participates in β ladder)trans-116.8146.8-179.5-63.4-96.7000112.3C1150 A1151 E1161 V1162C1150-Y1154 VanDerWaalsContact CB-O 3.24Å; C1150-Y1154 WeakPolarHBondContact CB-O 3.04Å; A1151-Y1154 HydrophobicContact CB-CD2 4.06Å; A1151-Y1154 PolarHBondContact O-N 3.33Å; Y1154-E1161 CarbonylContact C-O 3.53Å; Y1154-E1161 VanDerWaalsContact CA-O 3.29Å; Y1154-E1161 WeakPolarHBondContact CA-O 3.06Å; Y1154-V1162 HydrophobicContact CD1-CG2 4.01Å; Y1154-V1162 HydrophobicContact CE1-CG2 3.77Å
1155Y83Confident77.9Confident63 Ų6376.3 Ų76.325%0.24739%0.39CS..EExtended strand (participates in β ladder)trans-148.8175.3179.676-87.6000113.7C1159 S1160 E1161 C1163 H1173Y1155-C1159 CarbonylContact O-C 3.59Å; Y1155-C1159 VanDerWaalsContact O-C 3.3Å; Y1155-C1159 VanDerWaalsContact O-CA 3.29Å; Y1155-C1159 WeakPolarHBondContact O-CA 3.49Å; Y1155-S1160 PolarHBondContact O-N 3.17Å; Y1155-E1161 HydrophobicContact CD1-CB 3.64Å; Y1155-E1161 WeakPolarHBondContact CD1-O 3.41Å; Y1155-E1161 HydrophobicContact CD2-CB 3.84Å; Y1155-E1161 HydrophobicContact CD2-CG 4.3Å; Y1155-E1161 HydrophobicContact CE1-CB 3.39Å; Y1155-E1161 HydrophobicContact CE2-CB 3.59Å; Y1155-E1161 HydrophobicContact CE2-CG 3.92Å; Y1155-E1161 HydrophobicContact CG-CB 3.87Å; Y1155-E1161 PolarHBondContact N-O 2.04Å; Y1155-E1161 WeakPolarHBondContact O-CB 3.04Å; Y1155-E1161 PolarHBondContact O-N 2.9Å; Y1155-C1163 VanDerWaalsContact CD1-SG 3.57Å; Y1155-H1173 WeakPolarHBondContact CA-O 3.39Å; Y1155-H1173 VanDerWaalsContact CB-O 3.26Å; Y1155-H1173 WeakPolarHBondContact CB-O 3.37Å
1156G74.7Confident77.8Confident9 Ų975.7 Ų75.79%0.09339%0.389CS..SBendtrans88.5-165.9172.700000113.9P1139 G1140 C1159 H1173P1139-G1156 WeakPolarHBondContact CA-O 3.47Å; G1140-G1156 PolarHBondContact N-O 3.15Å; G1156-C1159 PolarHBondContact O-N 3.41Å; G1156-H1173 PolarHBondContact N-O 3.42Å
1157L75.5Confident77.2Confident104 Ų10479.5 Ų79.555%0.54541%0.406SS..G310 helixtrans-69.1131.7178.6-169.268.4000109.4P1139 C1159 S1160P1139-L1157 HydrophobicContact CG-CD1 4.31Å; L1157-C1159 PolarHBondContact O-N 3.32Å; L1157-S1160 PolarHBondContact O-N 2.04Å; L1157-S1160 PolarHBondContact O-OG 3.47Å
1158N71.1Confident76.7Confident121 Ų12180.7 Ų80.765%0.64742%0.421SS*.G310 helixtrans54.114-171.6-58.6-29.5000115.3S1160N1158-S1160 VanDerWaalsContact C-N 3.32Å; N1158-S1160 PolarHBondContact O-N 3.44Å
1159C77.9Confident76.3Confident11 Ų1173.8 Ų73.87%0.07440%0.398CS..G310 helixtrans58.834.4-174.7-48.60000114.4L1142 C1150 Y1155 G1156 L1157L1142-C1159 HydrophobicContact CD1-CB 4.22Å; L1142-C1159 WeakPolarHBondContact CD1-SG 3.03Å; C1150-C1159 WeakPolarHBondContact CA-SG 3.41Å; C1150-C1159 HydrophobicContact CB-CB 3.83Å; C1150-C1159 WeakPolarHBondContact CB-SG 3.04Å; C1150-C1159 WeakPolarHBondContact SG-CB 3.35Å; C1150-C1159 CovalentContact SG-SG 2.03Å; C1150-C1159 PolarHBondContact SG-SG 3.41Å; Y1155-C1159 CarbonylContact O-C 3.59Å; Y1155-C1159 VanDerWaalsContact O-C 3.3Å; Y1155-C1159 VanDerWaalsContact O-CA 3.29Å; Y1155-C1159 WeakPolarHBondContact O-CA 3.49Å; G1156-C1159 PolarHBondContact O-N 3.41Å; L1157-C1159 PolarHBondContact O-N 3.32Å
1160S76.7Confident75.9Confident75 Ų7568.9 Ų68.952%0.52438%0.383SS..  trans-70-29.1-178.556.50000114.7Y1155 L1157 N1158Y1155-S1160 PolarHBondContact O-N 3.17Å; L1157-S1160 PolarHBondContact O-N 2.04Å; L1157-S1160 PolarHBondContact O-OG 3.47Å; N1158-S1160 VanDerWaalsContact C-N 3.32Å; N1158-S1160 PolarHBondContact O-N 3.44Å
1161E76.9Confident75.9Confident91 Ų9169.4 Ų69.443%0.42539%0.386SS..EExtended strand (participates in β ladder)trans-88.5136.9-169.6-53-51.1117.100111.5Y1154 Y1155Y1154-E1161 CarbonylContact C-O 3.53Å; Y1154-E1161 VanDerWaalsContact CA-O 3.29Å; Y1154-E1161 WeakPolarHBondContact CA-O 3.06Å; Y1155-E1161 HydrophobicContact CD1-CB 3.64Å; Y1155-E1161 WeakPolarHBondContact CD1-O 3.41Å; Y1155-E1161 HydrophobicContact CD2-CB 3.84Å; Y1155-E1161 HydrophobicContact CD2-CG 4.3Å; Y1155-E1161 HydrophobicContact CE1-CB 3.39Å; Y1155-E1161 HydrophobicContact CE2-CB 3.59Å; Y1155-E1161 HydrophobicContact CE2-CG 3.92Å; Y1155-E1161 HydrophobicContact CG-CB 3.87Å; Y1155-E1161 PolarHBondContact N-O 2.04Å; Y1155-E1161 WeakPolarHBondContact O-CB 3.04Å; Y1155-E1161 PolarHBondContact O-N 2.9Å
1162V77.5Confident75.9Confident90 Ų9069.3 Ų69.355%0.54537%0.374SS..EExtended strand (participates in β ladder)trans-104122.7-177.5-175.50000111Y1154Y1154-V1162 HydrophobicContact CD1-CG2 4.01Å; Y1154-V1162 HydrophobicContact CE1-CG2 3.77Å
1163C77.2Confident76Confident20 Ų2063.1 Ų63.114%0.13535%0.345CS..  trans-72.8127.2175.5-90.70000112.3G1153 Y1155 C1165 C1171 G1176G1153-C1163 WeakPolarHBondContact O-CB 3.5Å; G1153-C1163 PolarHBondContact O-N 3.48Å; Y1155-C1163 VanDerWaalsContact CD1-SG 3.57Å; C1163-C1165 PolarHBondContact O-N 3.17Å; C1163-C1171 HydrophobicContact CB-CB 3.46Å; C1163-C1171 VanDerWaalsContact CB-CB 3.46Å; C1163-C1171 WeakPolarHBondContact CB-SG 3.4Å; C1163-C1171 WeakPolarHBondContact SG-CB 3.42Å; C1163-C1171 CovalentContact SG-SG 2.03Å; C1163-C1171 PolarHBondContact SG-SG 2.94Å; C1163-G1176 PolarHBondContact SG-O 3.03Å; C1163-G1176 VanDerWaalsContact SG-O 3.38Å
1164Q78Confident76.2Confident124 Ų12465.4 Ų65.458%0.57935%0.352SS*.  trans-96.770.3170.7-65.6177.5-10.200110.3R1188Q1164-R1188 WeakPolarHBondContact O-CB 3.1Å; Q1164-R1188 WeakPolarHBondContact O-CD 3.49Å; Q1164-R1188 WeakPolarHBondContact O-CG 3.47Å; Q1164-R1188 VanDerWaalsContact OE1-CZ 3.32Å
1165C79.4Confident76Confident36 Ų3664.2 Ų64.224%0.24336%0.356CS..  trans-99.2129.3-179.6-54.40000111.5C1163 A1169 C1178C1163-C1165 PolarHBondContact O-N 3.17Å; C1165-A1169 HydrophobicContact CB-CB 4.13Å; C1165-A1169 WeakPolarHBondContact CB-O 3.31Å; C1165-C1178 WeakPolarHBondContact CA-SG 3.34Å; C1165-C1178 HydrophobicContact CB-CB 3.83Å; C1165-C1178 WeakPolarHBondContact CB-SG 3.36Å; C1165-C1178 VanDerWaalsContact SG-CA 3.52Å; C1165-C1178 WeakPolarHBondContact SG-CB 3.27Å; C1165-C1178 CovalentContact SG-SG 2.04Å; C1165-C1178 PolarHBondContact SG-SG 3.16Å
1166E73.5Confident75.7Confident76 Ų7662 Ų6236%0.35535%0.352SS..  trans-99.6174.4177.8-65.1163.8-145.200111S1168 A1169 R1188 H1190E1166-S1168 VanDerWaalsContact C-N 3.25Å; E1166-S1168 PolarHBondContact O-N 2.85Å; E1166-S1168 VanDerWaalsContact O-N 3.1Å; E1166-A1169 VanDerWaalsContact O-CB 3.27Å; E1166-A1169 WeakPolarHBondContact O-CB 2.93Å; E1166-A1169 PolarHBondContact O-N 2.87Å; E1166-R1188 WeakPolarHBondContact CB-O 3.32Å; E1166-R1188 PolarHBondContact N-O 3.46Å; E1166-R1188 WeakPolarHBondContact OE1-CD 3.35Å; E1166-H1190 WeakPolarHBondContact OE2-CB 3.38Å
1167H68.3Low75.9Confident79 Ų7966.4 Ų66.437%0.36637%0.37SS..THydrogen-bonded Turntrans49.938175.9-52101.6000115.3A1169 T1181 W1184 C1189H1167-A1169 PolarHBondContact O-N 2.04Å; H1167-T1181 PolarHBondContact O-OG1 2.02Å; H1167-W1184 HydrophobicContact CB-CD2 3.97Å; H1167-W1184 HydrophobicContact CB-CG 4.12Å; H1167-W1184 HydrophobicContact CB-CZ2 4.48Å; H1167-W1184 AromaticContact CD2-CH2 3.67Å; H1167-W1184 AromaticContact CD2-CZ2 3.69Å; H1167-W1184 AromaticContact CE1-CE3 3.9Å; H1167-W1184 AromaticContact CE1-CH2 3.89Å; H1167-W1184 AromaticContact CE1-CZ3 3.53Å; H1167-W1184 AromaticContact CG-CD2 3.77Å; H1167-W1184 AromaticContact CG-CE2 3.79Å; H1167-W1184 AromaticContact CG-CE3 3.86Å; H1167-W1184 AromaticContact CG-CZ2 3.92Å; H1167-W1184 AromaticContact CG-CZ3 3.98Å; H1167-W1184 AromaticContact ND1-CD2 3.9Å; H1167-W1184 AromaticContact ND1-CE3 3.54Å; H1167-W1184 AromaticContact ND1-CZ3 3.66Å; H1167-W1184 AromaticContact NE2-CH2 3.61Å; H1167-W1184 AromaticContact NE2-CZ3 3.76Å; H1167-C1189 PolarHBondContact ND1-O 2.04Å
1168S65.8Low76.1Confident109 Ų10961.7 Ų61.776%0.76235%0.346SS*.THydrogen-bonded Turntrans58.318.8-177.463.30000116E1166E1166-S1168 VanDerWaalsContact C-N 3.25Å; E1166-S1168 PolarHBondContact O-N 2.85Å; E1166-S1168 VanDerWaalsContact O-N 3.1Å
1169A72.7Confident76.5Confident11 Ų1159 Ų599%0.09133%0.331CS..PPolyproline II helixtrans-61.1139.8173.200000112.2C1165 E1166 H1167 C1178 I1179 C1189C1165-A1169 HydrophobicContact CB-CB 4.13Å; C1165-A1169 WeakPolarHBondContact CB-O 3.31Å; E1166-A1169 VanDerWaalsContact O-CB 3.27Å; E1166-A1169 WeakPolarHBondContact O-CB 2.93Å; E1166-A1169 PolarHBondContact O-N 2.87Å; H1167-A1169 PolarHBondContact O-N 2.04Å; A1169-C1178 HydrophobicContact CB-CB 4.39Å; A1169-I1179 CarbonylContact C-O 3.36Å; A1169-I1179 VanDerWaalsContact CA-O 3.26Å; A1169-I1179 WeakPolarHBondContact CA-O 3.23Å; A1169-I1179 VanDerWaalsContact CB-O 3.29Å; A1169-I1179 WeakPolarHBondContact CB-O 3.01Å; A1169-C1189 HydrophobicContact CB-CB 3.65Å; A1169-C1189 WeakPolarHBondContact CB-SG 3.24Å
1170S72.2Confident76.7Confident48 Ų4858.7 Ų58.734%0.33633%0.329SS..EExtended strand (participates in β ladder)trans-94.3133.5-172.3730000113H1172 I1179S1170-H1172 PolarHBondContact O-N 2.98Å; S1170-I1179 PolarHBondContact N-O 3.46Å; S1170-I1179 WeakPolarHBondContact O-CB 3.49Å; S1170-I1179 PolarHBondContact O-N 3.49Å
1171C81.6Confident76.8Confident21 Ų2157.2 Ų57.214%0.14232%0.317CS..EExtended strand (participates in β ladder)trans-71.9121.3179.2-177.90000111.5C1163 H1173C1163-C1171 HydrophobicContact CB-CB 3.46Å; C1163-C1171 VanDerWaalsContact CB-CB 3.46Å; C1163-C1171 WeakPolarHBondContact CB-SG 3.4Å; C1163-C1171 WeakPolarHBondContact SG-CB 3.42Å; C1163-C1171 CovalentContact SG-SG 2.03Å; C1163-C1171 PolarHBondContact SG-SG 2.94Å; C1171-H1173 PolarHBondContact O-N 3.06Å
1172H78.4Confident76.9Confident62 Ų6255.1 Ų55.129%0.28731%0.312SS..  trans-73.7107.2173.6-175.2-104.8000111.1S1170 I1174 T1175 G1176 H1177 I1179S1170-H1172 PolarHBondContact O-N 2.98Å; H1172-I1174 PolarHBondContact O-N 3.26Å; H1172-T1175 PolarHBondContact ND1-OG1 2.95Å; H1172-T1175 PolarHBondContact O-N 2.92Å; H1172-G1176 PolarHBondContact O-N 2.74Å; H1172-H1177 HydrophobicContact CB-CB 4.27Å; H1172-H1177 VanDerWaalsContact CB-O 3.28Å; H1172-H1177 WeakPolarHBondContact CB-O 3.33Å; H1172-H1177 PolarHBondContact N-O 3.04Å; H1172-I1179 HydrophobicContact CB-CD1 4.21Å; H1172-I1179 HydrophobicContact CB-CG1 4.37Å
1173H77.2Confident77Confident46 Ų4650.9 Ų50.921%0.21329%0.286CS..THydrogen-bonded Turntrans-52.5-28.5-16868.1116.6000116.3G1140 W1141 C1150 Y1155 G1156 C1171G1140-H1173 WeakPolarHBondContact CA-O 3.31Å; G1140-H1173 PolarHBondContact O-ND1 2.93Å; W1141-H1173 AromaticContact CE2-CE1 3.83Å; W1141-H1173 AromaticContact CZ2-CE1 3.91Å; W1141-H1173 AromaticContact NE1-CE1 3.87Å; C1150-H1173 HydrophobicContact CB-CB 4Å; Y1155-H1173 WeakPolarHBondContact CA-O 3.39Å; Y1155-H1173 VanDerWaalsContact CB-O 3.26Å; Y1155-H1173 WeakPolarHBondContact CB-O 3.37Å; G1156-H1173 PolarHBondContact N-O 3.42Å; C1171-H1173 PolarHBondContact O-N 3.06Å
1174I78.8Confident77.3Confident70 Ų7052.6 Ų52.636%0.35929%0.29SS..THydrogen-bonded Turntrans-82.9-37.4179.4-53-176.2000111.9P1139 H1172P1139-I1174 HydrophobicContact CB-CG2 4.42Å; H1172-I1174 PolarHBondContact O-N 3.26Å
1175T80Confident77.4Confident83 Ų8350.3 Ų50.351%0.50928%0.276SS..THydrogen-bonded Turntrans-122.5-9.5-16362.40000115.4H1172 H1177H1172-T1175 PolarHBondContact ND1-OG1 2.95Å; H1172-T1175 PolarHBondContact O-N 2.92Å; T1175-H1177 PolarHBondContact O-N 2.97Å
1176G76.9Confident77.3Confident15 Ų1550.4 Ų50.416%0.15528%0.283CS..  trans72.76.4-17700000115C1163 H1172 C1178C1163-G1176 PolarHBondContact SG-O 3.03Å; C1163-G1176 VanDerWaalsContact SG-O 3.38Å; H1172-G1176 PolarHBondContact O-N 2.74Å; G1176-C1178 PolarHBondContact O-N 3.15Å
1177H77.9Confident77.3Confident102 Ų10256.4 Ų56.447%0.47231%0.308SS..  trans-68.4122176.8-172.1-72.8000110.3H1172 T1175 I1179 H1201H1172-H1177 HydrophobicContact CB-CB 4.27Å; H1172-H1177 VanDerWaalsContact CB-O 3.28Å; H1172-H1177 WeakPolarHBondContact CB-O 3.33Å; H1172-H1177 PolarHBondContact N-O 3.04Å; T1175-H1177 PolarHBondContact O-N 2.97Å; H1177-I1179 PolarHBondContact O-N 3.15Å; H1177-H1201 AromaticContact CE1-CE1 3.58Å
1178C81.4Confident77.6Confident6 Ų658.1 Ų58.14%0.04131%0.311CS..EExtended strand (participates in β ladder)trans-69.5113.5171.8-63.10000110.1C1165 A1169 G1176 C1180C1165-C1178 WeakPolarHBondContact CA-SG 3.34Å; C1165-C1178 HydrophobicContact CB-CB 3.83Å; C1165-C1178 WeakPolarHBondContact CB-SG 3.36Å; C1165-C1178 VanDerWaalsContact SG-CA 3.52Å; C1165-C1178 WeakPolarHBondContact SG-CB 3.27Å; C1165-C1178 CovalentContact SG-SG 2.04Å; C1165-C1178 PolarHBondContact SG-SG 3.16Å; A1169-C1178 HydrophobicContact CB-CB 4.39Å; G1176-C1178 PolarHBondContact O-N 3.15Å; C1178-C1180 PolarHBondContact O-N 2.85Å
1179I78.1Confident78.3Confident64 Ų6452.9 Ų52.933%0.32828%0.275SS..EExtended strand (participates in β ladder)trans-79.4104.1173.8-59.4173.1000107.8A1169 S1170 H1172 H1177 H1201A1169-I1179 CarbonylContact C-O 3.36Å; A1169-I1179 VanDerWaalsContact CA-O 3.26Å; A1169-I1179 WeakPolarHBondContact CA-O 3.23Å; A1169-I1179 VanDerWaalsContact CB-O 3.29Å; A1169-I1179 WeakPolarHBondContact CB-O 3.01Å; S1170-I1179 PolarHBondContact N-O 3.46Å; S1170-I1179 WeakPolarHBondContact O-CB 3.49Å; S1170-I1179 PolarHBondContact O-N 3.49Å; H1172-I1179 HydrophobicContact CB-CD1 4.21Å; H1172-I1179 HydrophobicContact CB-CG1 4.37Å; H1177-I1179 PolarHBondContact O-N 3.15Å; I1179-H1201 VanDerWaalsContact CA-NE2 3.31Å; I1179-H1201 WeakPolarHBondContact CA-NE2 3.38Å
1180C81.7Confident78.5Confident5 Ų556.7 Ų56.73%0.03429%0.29CS..PPolyproline II helixtrans-72.9131.7-171.7-55.40000112.7C1178 W1184 C1189 H1201C1178-C1180 PolarHBondContact O-N 2.85Å; C1180-W1184 HydrophobicContact CB-CB 4.25Å; C1180-W1184 WeakPolarHBondContact CB-O 3.35Å; C1180-C1189 WeakPolarHBondContact CA-SG 3.02Å; C1180-C1189 HydrophobicContact CB-CB 3.68Å; C1180-C1189 WeakPolarHBondContact CB-SG 3.29Å; C1180-C1189 VanDerWaalsContact SG-CA 3.56Å; C1180-C1189 WeakPolarHBondContact SG-CB 3.38Å; C1180-C1189 CovalentContact SG-SG 2.03Å; C1180-C1189 PolarHBondContact SG-SG 3.26Å; C1180-H1201 PolarHBondContact N-CD2 2.69Å; C1180-H1201 PolarHBondContact N-NE2 2.73Å; C1180-H1201 VanDerWaalsContact N-NE2 3.14Å; C1180-H1201 PolarHBondContact O-N 3.07Å
1181T80.3Confident78.8Confident44 Ų4460.9 Ų60.927%0.2730%0.299SS..PPolyproline II helixtrans-57.3158.9166.842.60000111.6H1167 G1183 W1184H1167-T1181 PolarHBondContact O-OG1 2.02Å; T1181-G1183 PolarHBondContact O-N 3.03Å; T1181-W1184 PolarHBondContact O-N 3.43Å
1182S79.1Confident78.6Confident47 Ų4763 Ų6333%0.32931%0.312SS..THydrogen-bonded Turntrans-55.8132.8-177.8-60.10000112.1G1199 I1217S1182-G1199 WeakPolarHBondContact CA-O 3.15Å; S1182-I1217 WeakPolarHBondContact CB-O 3.5Å
1183G77.7Confident78.7Confident0 Ų060.8 Ų60.80%030%0.304CS..THydrogen-bonded Turntrans94.2-8.6-177.200000115.6T1181 P1192 C1193 G1199 H1216T1181-G1183 PolarHBondContact O-N 3.03Å; G1183-P1192 CarbonylContact O-C 3.58Å; G1183-P1192 VanDerWaalsContact O-CA 3.31Å; G1183-P1192 WeakPolarHBondContact O-CA 3.46Å; G1183-C1193 WeakPolarHBondContact CA-SG 3.46Å; G1183-C1193 PolarHBondContact O-N 2.97Å; G1183-C1193 PolarHBondContact O-SG 3.14Å; G1183-G1199 PolarHBondContact N-O 3.28Å; G1183-H1216 WeakPolarHBondContact CA-O 3.23Å
1184W83.7Confident78.8Confident57 Ų5763.5 Ų63.522%0.21632%0.319CS..EExtended strand (participates in β ladder)trans-119.6147.6-171.3-58.593.9000114.6H1167 C1180 T1181 C1189H1167-W1184 HydrophobicContact CB-CD2 3.97Å; H1167-W1184 HydrophobicContact CB-CG 4.12Å; H1167-W1184 HydrophobicContact CB-CZ2 4.48Å; H1167-W1184 AromaticContact CD2-CH2 3.67Å; H1167-W1184 AromaticContact CD2-CZ2 3.69Å; H1167-W1184 AromaticContact CE1-CE3 3.9Å; H1167-W1184 AromaticContact CE1-CH2 3.89Å; H1167-W1184 AromaticContact CE1-CZ3 3.53Å; H1167-W1184 AromaticContact CG-CD2 3.77Å; H1167-W1184 AromaticContact CG-CE2 3.79Å; H1167-W1184 AromaticContact CG-CE3 3.86Å; H1167-W1184 AromaticContact CG-CZ2 3.92Å; H1167-W1184 AromaticContact CG-CZ3 3.98Å; H1167-W1184 AromaticContact ND1-CD2 3.9Å; H1167-W1184 AromaticContact ND1-CE3 3.54Å; H1167-W1184 AromaticContact ND1-CZ3 3.66Å; H1167-W1184 AromaticContact NE2-CH2 3.61Å; H1167-W1184 AromaticContact NE2-CZ3 3.76Å; C1180-W1184 HydrophobicContact CB-CB 4.25Å; C1180-W1184 WeakPolarHBondContact CB-O 3.35Å; T1181-W1184 PolarHBondContact O-N 3.43Å; W1184-C1189 HydrophobicContact CB-CB 4.22Å
1185R81Confident78.5Confident75 Ų7568.7 Ų68.728%0.28334%0.339SS..EExtended strand (participates in β ladder)trans-148.7173.8179.662171.8-175.8120.93.5113.3C1189 H1190 R1191 P1192R1185-C1189 CarbonylContact O-C 3.31Å; R1185-C1189 WeakPolarHBondContact O-CA 3.35Å; R1185-H1190 PolarHBondContact O-N 3Å; R1185-R1191 HydrophobicContact CG-CB 4.17Å; R1185-R1191 WeakPolarHBondContact CG-O 3.45Å; R1185-R1191 PolarHBondContact N-O 3.07Å; R1185-R1191 PolarHBondContact O-N 3.19Å; R1185-R1191 VanDerWaalsContact O-N 3.09Å; R1185-P1192 PolarHBondContact NE-O 2.99Å
1186G76.1Confident78.2Confident39 Ų3966 Ų6640%0.40233%0.329SS..SBendtrans93.1166.2-17900000112.5R1188 C1189G1186-R1188 PolarHBondContact O-N 3.25Å; G1186-C1189 PolarHBondContact O-N 3.36Å
1187K74.2Confident78.5Confident202 Ų20270.4 Ų70.488%0.87834%0.341SS*.THydrogen-bonded Turntrans-57.5-25.2-168.6-71.4-168.8175.3-173.20115.5
1188R75.8Confident78.6Confident114 Ų11468.4 Ų68.443%0.4333%0.33SS..THydrogen-bonded Turntrans-1127.2173.9-59.2-166.5-179.9144.3-3.2114.3Q1164 E1166 G1186 H1190Q1164-R1188 WeakPolarHBondContact O-CB 3.1Å; Q1164-R1188 WeakPolarHBondContact O-CD 3.49Å; Q1164-R1188 WeakPolarHBondContact O-CG 3.47Å; Q1164-R1188 VanDerWaalsContact OE1-CZ 3.32Å; E1166-R1188 WeakPolarHBondContact CB-O 3.32Å; E1166-R1188 PolarHBondContact N-O 3.46Å; E1166-R1188 WeakPolarHBondContact OE1-CD 3.35Å; G1186-R1188 PolarHBondContact O-N 3.25Å; R1188-H1190 HydrophobicContact CB-CB 4.43Å
1189C79.8Confident78.3Confident0 Ų068.1 Ų68.10%033%0.328CS..SBendtrans60.140.4-171.9-50.40000113.8H1167 A1169 C1180 W1184 R1185 G1186H1167-C1189 PolarHBondContact ND1-O 2.04Å; A1169-C1189 HydrophobicContact CB-CB 3.65Å; A1169-C1189 WeakPolarHBondContact CB-SG 3.24Å; C1180-C1189 WeakPolarHBondContact CA-SG 3.02Å; C1180-C1189 HydrophobicContact CB-CB 3.68Å; C1180-C1189 WeakPolarHBondContact CB-SG 3.29Å; C1180-C1189 VanDerWaalsContact SG-CA 3.56Å; C1180-C1189 WeakPolarHBondContact SG-CB 3.38Å; C1180-C1189 CovalentContact SG-SG 2.03Å; C1180-C1189 PolarHBondContact SG-SG 3.26Å; W1184-C1189 HydrophobicContact CB-CB 4.22Å; R1185-C1189 CarbonylContact O-C 3.31Å; R1185-C1189 WeakPolarHBondContact O-CA 3.35Å; G1186-C1189 PolarHBondContact O-N 3.36Å
1190H76.8Confident78.3Confident90 Ų9068.7 Ų68.742%0.41734%0.335SS..  trans-106.44.5-170.474.596.5000114.4E1166 R1185 R1188E1166-H1190 WeakPolarHBondContact OE2-CB 3.38Å; R1185-H1190 PolarHBondContact O-N 3Å; R1188-H1190 HydrophobicContact CB-CB 4.43Å
1191R77.6Confident78Confident136 Ų13672.2 Ų72.251%0.51335%0.351SS..EExtended strand (participates in β ladder)trans-123.2138.7178.6-50.6-176.379.6164.34.3109.5R1185R1185-R1191 HydrophobicContact CG-CB 4.17Å; R1185-R1191 WeakPolarHBondContact CG-O 3.45Å; R1185-R1191 PolarHBondContact N-O 3.07Å; R1185-R1191 PolarHBondContact O-N 3.19Å; R1185-R1191 VanDerWaalsContact O-N 3.09Å
1192P78Confident77.9Confident65 Ų6570.8 Ų70.842%0.42234%0.342SS..EExtended strand (participates in β ladder)trans-67161.6172.328-34.7000111.7G1183 R1185G1183-P1192 CarbonylContact O-C 3.58Å; G1183-P1192 VanDerWaalsContact O-CA 3.31Å; G1183-P1192 WeakPolarHBondContact O-CA 3.46Å; R1185-P1192 PolarHBondContact NE-O 2.99Å
1193C81.5Confident77.9Confident16 Ų1672.5 Ų72.511%0.10836%0.359CS..PPolyproline II helixtrans-55.8158.5172.1-61.90000113.3G1183 Y1197 C1202 H1216G1183-C1193 WeakPolarHBondContact CA-SG 3.46Å; G1183-C1193 PolarHBondContact O-N 2.97Å; G1183-C1193 PolarHBondContact O-SG 3.14Å; C1193-Y1197 WeakPolarHBondContact CB-O 3.27Å; C1193-C1202 WeakPolarHBondContact CA-SG 3.12Å; C1193-C1202 HydrophobicContact CB-CB 3.77Å; C1193-C1202 WeakPolarHBondContact CB-SG 3.37Å; C1193-C1202 VanDerWaalsContact SG-CA 3.56Å; C1193-C1202 WeakPolarHBondContact SG-CB 3.36Å; C1193-C1202 CovalentContact SG-SG 2.03Å; C1193-C1202 PolarHBondContact SG-SG 3.13Å; C1193-H1216 HydrophobicContact CB-CB 4.31Å
1194L78Confident77.8Confident103 Ų10377.1 Ų77.154%0.53938%0.38SS..PPolyproline II helixtrans-77.6153.9170-66.8168.9000109.2G1196 Y1197L1194-G1196 PolarHBondContact O-N 3.46Å; L1194-Y1197 HydrophobicContact CB-CD2 4.16Å; L1194-Y1197 PolarHBondContact O-N 3.41Å
1195K73.7Confident77.5Confident179 Ų17978.7 Ų78.778%0.77840%0.397SS*.THydrogen-bonded Turntrans-53133.9176.6-69.1-173.9175.7-172.50110.4Y1197K1195-Y1197 WeakPolarHBondContact O-CD2 3.5Å
1196G72.9Confident76.8Confident28 Ų2876.1 Ų76.129%0.28939%0.39SS..THydrogen-bonded Turntrans84.15.9-175.400000115.4L1194 T1205 C1206L1194-G1196 PolarHBondContact O-N 3.46Å; G1196-T1205 CarbonylContact O-C 3.51Å; G1196-T1205 WeakPolarHBondContact O-CA 3.49Å; G1196-C1206 PolarHBondContact O-N 2.03Å
1197Y82.4Confident76.4Confident106 Ų10681 Ų8142%0.41641%0.407SS..EExtended strand (participates in β ladder)trans-130.1142.8177.9-62.1-94.1000111.9C1193 L1194 K1195 Q1204C1193-Y1197 WeakPolarHBondContact CB-O 3.27Å; L1194-Y1197 HydrophobicContact CB-CD2 4.16Å; L1194-Y1197 PolarHBondContact O-N 3.41Å; K1195-Y1197 WeakPolarHBondContact O-CD2 3.5Å; Y1197-Q1204 CarbonylContact C-O 3.55Å; Y1197-Q1204 WeakPolarHBondContact CA-O 3.44Å
1198Y81.4Confident75.9Confident60 Ų6072.2 Ų72.224%0.23537%0.37CS..EExtended strand (participates in β ladder)trans-147.1-178-178.278.2-74000111.9C1202 Q1204 C1206 H1216Y1198-C1202 CarbonylContact O-C 3.28Å; Y1198-C1202 VanDerWaalsContact O-C 3.3Å; Y1198-C1202 VanDerWaalsContact O-CA 3.28Å; Y1198-C1202 WeakPolarHBondContact O-CA 3.01Å; Y1198-Q1204 HydrophobicContact CD1-CB 3.78Å; Y1198-Q1204 VanDerWaalsContact CD1-O 3.23Å; Y1198-Q1204 WeakPolarHBondContact CD1-O 3.02Å; Y1198-Q1204 HydrophobicContact CD2-CB 4.47Å; Y1198-Q1204 HydrophobicContact CE1-CB 3.52Å; Y1198-Q1204 HydrophobicContact CE2-CB 4.24Å; Y1198-Q1204 HydrophobicContact CG-CB 4.27Å; Y1198-Q1204 PolarHBondContact N-O 2.03Å; Y1198-Q1204 PolarHBondContact O-N 3.19Å; Y1198-Q1204 VanDerWaalsContact O-N 3.15Å; Y1198-C1206 HydrophobicContact CD1-CB 4.37Å; Y1198-C1206 WeakPolarHBondContact CD1-SG 3.31Å; Y1198-H1216 WeakPolarHBondContact CA-O 3.47Å; Y1198-H1216 WeakPolarHBondContact CB-O 3.44Å
1199G75.4Confident75.1Confident1 Ų170.6 Ų70.61%0.0138%0.375CS..SBendtrans77.3-173.8173.600000114.2S1182 G1183 H1201 C1202S1182-G1199 WeakPolarHBondContact CA-O 3.15Å; G1183-G1199 PolarHBondContact N-O 3.28Å; G1199-H1201 PolarHBondContact O-N 3.24Å; G1199-C1202 PolarHBondContact O-N 2.88Å
1200V77.9Confident74Confident76 Ų7681.8 Ų81.846%0.46142%0.417SS..G310 helixtrans-56.8129.4-178.7170.80000109.9C1202 A1203V1200-C1202 PolarHBondContact O-N 3.49Å; V1200-A1203 VanDerWaalsContact O-CB 3.31Å; V1200-A1203 WeakPolarHBondContact O-CB 3.05Å; V1200-A1203 PolarHBondContact O-N 2.79Å
1201H74.4Confident72.9Confident79 Ų7986.6 Ų86.637%0.36644%0.44SS..G310 helixtrans56.711.7-174.2-66.8-157.7000115.4H1177 I1179 C1180 G1199 A1203H1177-H1201 AromaticContact CE1-CE1 3.58Å; I1179-H1201 VanDerWaalsContact CA-NE2 3.31Å; I1179-H1201 WeakPolarHBondContact CA-NE2 3.38Å; C1180-H1201 PolarHBondContact N-CD2 2.69Å; C1180-H1201 PolarHBondContact N-NE2 2.73Å; C1180-H1201 VanDerWaalsContact N-NE2 3.14Å; C1180-H1201 PolarHBondContact O-N 3.07Å; G1199-H1201 PolarHBondContact O-N 3.24Å; H1201-A1203 PolarHBondContact O-N 2.86Å
1202C77.7Confident71.8Confident14 Ų1484.7 Ų84.710%0.09544%0.44CS..G310 helixtrans60.526.7-166.5-47.20000113.8C1193 Y1198 G1199 V1200 Q1204C1193-C1202 WeakPolarHBondContact CA-SG 3.12Å; C1193-C1202 HydrophobicContact CB-CB 3.77Å; C1193-C1202 WeakPolarHBondContact CB-SG 3.37Å; C1193-C1202 VanDerWaalsContact SG-CA 3.56Å; C1193-C1202 WeakPolarHBondContact SG-CB 3.36Å; C1193-C1202 CovalentContact SG-SG 2.03Å; C1193-C1202 PolarHBondContact SG-SG 3.13Å; Y1198-C1202 CarbonylContact O-C 3.28Å; Y1198-C1202 VanDerWaalsContact O-C 3.3Å; Y1198-C1202 VanDerWaalsContact O-CA 3.28Å; Y1198-C1202 WeakPolarHBondContact O-CA 3.01Å; G1199-C1202 PolarHBondContact O-N 2.88Å; V1200-C1202 PolarHBondContact O-N 3.49Å; C1202-Q1204 VanDerWaalsContact C-N 3.26Å; C1202-Q1204 PolarHBondContact O-N 2.82Å
1203A79.6Confident70.7Confident82 Ų8286.9 Ų86.968%0.67845%0.448SS*.  trans-77.6-5.7-173.400000114.4V1200 H1201V1200-A1203 VanDerWaalsContact O-CB 3.31Å; V1200-A1203 WeakPolarHBondContact O-CB 3.05Å; V1200-A1203 PolarHBondContact O-N 2.79Å; H1201-A1203 PolarHBondContact O-N 2.86Å
1204Q75.4Confident69.9Low97 Ų9787 Ų8745%0.45345%0.449SS..EExtended strand (participates in β ladder)trans-107.5126.1-179.4-62174.5-51.100109.8Y1197 Y1198 C1202Y1197-Q1204 CarbonylContact C-O 3.55Å; Y1197-Q1204 WeakPolarHBondContact CA-O 3.44Å; Y1198-Q1204 HydrophobicContact CD1-CB 3.78Å; Y1198-Q1204 VanDerWaalsContact CD1-O 3.23Å; Y1198-Q1204 WeakPolarHBondContact CD1-O 3.02Å; Y1198-Q1204 HydrophobicContact CD2-CB 4.47Å; Y1198-Q1204 HydrophobicContact CE1-CB 3.52Å; Y1198-Q1204 HydrophobicContact CE2-CB 4.24Å; Y1198-Q1204 HydrophobicContact CG-CB 4.27Å; Y1198-Q1204 PolarHBondContact N-O 2.03Å; Y1198-Q1204 PolarHBondContact O-N 3.19Å; Y1198-Q1204 VanDerWaalsContact O-N 3.15Å; C1202-Q1204 VanDerWaalsContact C-N 3.26Å; C1202-Q1204 PolarHBondContact O-N 2.82Å
1205T77Confident69.3Low91 Ų9185.1 Ų85.156%0.55844%0.439SS*.EExtended strand (participates in β ladder)trans-81.7133.5173.3-53.80000109.9G1196G1196-T1205 CarbonylContact O-C 3.51Å; G1196-T1205 WeakPolarHBondContact O-CA 3.49Å
1206C67.6Low69.4Low21 Ų2179.7 Ų79.714%0.14242%0.416CS..  trans-70.9128.1174.8-61.90000110.7G1196 Y1198 C1214G1196-C1206 PolarHBondContact O-N 2.03Å; Y1198-C1206 HydrophobicContact CD1-CB 4.37Å; Y1198-C1206 WeakPolarHBondContact CD1-SG 3.31Å; C1206-C1214 HydrophobicContact CB-CB 3.65Å; C1206-C1214 WeakPolarHBondContact CB-SG 3.21Å; C1206-C1214 WeakPolarHBondContact SG-CB 3.39Å; C1206-C1214 CovalentContact SG-SG 2.02Å; C1206-C1214 PolarHBondContact SG-SG 2.76Å
1207N67.1Low69.1Low140 Ų14082.1 Ų82.175%0.74942%0.422SS*.  trans-108.843.5-179-159.625.5000111.7
1208C63.5Low68.5Low18 Ų1881 Ų8112%0.12243%0.426CS..  trans-78.2131.8177.3-58.50000110.4N1212 C1221C1208-N1212 HydrophobicContact CB-CB 4.45Å; C1208-N1212 WeakPolarHBondContact CB-O 3.4Å; C1208-C1221 WeakPolarHBondContact CA-SG 3.05Å; C1208-C1221 HydrophobicContact CB-CB 3.94Å; C1208-C1221 WeakPolarHBondContact CB-SG 3.44Å; C1208-C1221 WeakPolarHBondContact SG-CB 3.31Å; C1208-C1221 CovalentContact SG-SG 2.04Å; C1208-C1221 PolarHBondContact SG-SG 3.25Å
1209P60.3Low67.8Low80 Ų8078.6 Ų78.652%0.51942%0.42SS..SBendtrans-60.5142.1177.9-25.735.1000113.7N1212P1209-N1212 PolarHBondContact O-ND2 2.8Å
1210R56.8Low67.2Low235 Ų23584.7 Ų84.789%0.88745%0.448SS*.THydrogen-bonded Turntrans58.552.6171.9-57.1-177.4176.7-175.2-0.4115.8N1212R1210-N1212 PolarHBondContact O-N 2.94Å; R1210-N1212 PolarHBondContact O-ND2 3.38Å
1211E51.9Low66.6Low191 Ų19181.8 Ų81.889%0.89343%0.431SS*.THydrogen-bonded Turntrans56.112.5175.2-60-161.3165.100116.4N1213E1211-N1213 PolarHBondContact O-N 2.76Å
1212N54.9Low65.7Low97 Ų9784.2 Ų84.252%0.51945%0.452SS..PPolyproline II helixtrans-64.8129.8176.2-71.3-66.2000110.3C1208 P1209 R1210 C1214C1208-N1212 HydrophobicContact CB-CB 4.45Å; C1208-N1212 WeakPolarHBondContact CB-O 3.4Å; P1209-N1212 PolarHBondContact O-ND2 2.8Å; R1210-N1212 PolarHBondContact O-N 2.94Å; R1210-N1212 PolarHBondContact O-ND2 3.38Å; N1212-C1214 PolarHBondContact O-N 3.38Å
1213N54.4Low64.9Low110 Ų11085.3 Ų85.359%0.58846%0.459SS*.PPolyproline II helixtrans-75.7121.6-176.3-68.8-95.4000110E1211E1211-N1213 PolarHBondContact O-N 2.76Å
1214C65.6Low63.8Low20 Ų2085.5 Ų85.514%0.13545%0.453CS..PPolyproline II helixtrans-63.1157.7162.253.40000111.8C1206 N1212C1206-C1214 HydrophobicContact CB-CB 3.65Å; C1206-C1214 WeakPolarHBondContact CB-SG 3.21Å; C1206-C1214 WeakPolarHBondContact SG-CB 3.39Å; C1206-C1214 CovalentContact SG-SG 2.02Å; C1206-C1214 PolarHBondContact SG-SG 2.76Å; N1212-C1214 PolarHBondContact O-N 3.38Å
1215D66.4Low62.7Low62 Ų6282.9 Ų82.933%0.33245%0.448SS..PPolyproline II helixtrans-68.9137.5156.8164.4-114.4000110.8I1217 T1218 G1219D1215-I1217 VanDerWaalsContact C-N 3.34Å; D1215-I1217 PolarHBondContact O-N 3.47Å; D1215-I1217 PolarHBondContact OD1-N 2.92Å; D1215-I1217 VanDerWaalsContact OD1-N 3.09Å; D1215-I1217 PolarHBondContact OD2-N 3.3Å; D1215-T1218 WeakPolarHBondContact CB-OG1 3.26Å; D1215-T1218 WeakPolarHBondContact OD1-CB 3.44Å; D1215-T1218 WeakPolarHBondContact OD1-CG2 3.32Å; D1215-T1218 PolarHBondContact OD1-N 3.39Å; D1215-T1218 PolarHBondContact OD1-OG1 3.21Å; D1215-G1219 VanDerWaalsContact O-CA 3.24Å; D1215-G1219 WeakPolarHBondContact O-CA 3.2Å; D1215-G1219 PolarHBondContact O-N 3.07Å
1216H74.1Confident61.8Low65 Ų6578.6 Ų78.630%0.30142%0.422SS..THydrogen-bonded Turntrans-68.8-21.1-177.866.5-30.4000115.7G1183 C1193 Y1198G1183-H1216 WeakPolarHBondContact CA-O 3.23Å; C1193-H1216 HydrophobicContact CB-CB 4.31Å; Y1198-H1216 WeakPolarHBondContact CA-O 3.47Å; Y1198-H1216 WeakPolarHBondContact CB-O 3.44Å
1217I67.7Low61.5Low79 Ų7981.8 Ų81.841%0.40543%0.432SS..THydrogen-bonded Turntrans-92.8-45.2-178.7-68.1163.5000110.5S1182 D1215S1182-I1217 WeakPolarHBondContact CB-O 3.5Å; D1215-I1217 VanDerWaalsContact C-N 3.34Å; D1215-I1217 PolarHBondContact O-N 3.47Å; D1215-I1217 PolarHBondContact OD1-N 2.92Å; D1215-I1217 VanDerWaalsContact OD1-N 3.09Å; D1215-I1217 PolarHBondContact OD2-N 3.3Å
1218T70Confident61.3Low83 Ų8377.9 Ų77.951%0.50941%0.413SS..THydrogen-bonded Turntrans-98.1-25-172.660.20000114.3D1215 Q1220D1215-T1218 WeakPolarHBondContact CB-OG1 3.26Å; D1215-T1218 WeakPolarHBondContact OD1-CB 3.44Å; D1215-T1218 WeakPolarHBondContact OD1-CG2 3.32Å; D1215-T1218 PolarHBondContact OD1-N 3.39Å; D1215-T1218 PolarHBondContact OD1-OG1 3.21Å; T1218-Q1220 PolarHBondContact O-N 2.84Å; T1218-Q1220 PolarHBondContact OG1-N 2.85Å
1219G66.9Low61.1Low9 Ų978.2 Ų78.29%0.09342%0.42CS..  trans74.92.4-172.900000115D1215D1215-G1219 VanDerWaalsContact O-CA 3.24Å; D1215-G1219 WeakPolarHBondContact O-CA 3.2Å; D1215-G1219 PolarHBondContact O-N 3.07Å
1220Q62.9Low60.9Low130 Ų13078.8 Ų78.861%0.60742%0.423SS*.PPolyproline II helixtrans-69.1131.1-170.4-172.9171.6-7.700112.5T1218T1218-Q1220 PolarHBondContact O-N 2.84Å; T1218-Q1220 PolarHBondContact OG1-N 2.85Å
1221C65.1Low61Low14 Ų1469 Ų6910%0.09539%0.393CS..PPolyproline II helixtrans-94.4161.4171.9-45.70000111.4C1208 P1230C1208-C1221 WeakPolarHBondContact CA-SG 3.05Å; C1208-C1221 HydrophobicContact CB-CB 3.94Å; C1208-C1221 WeakPolarHBondContact CB-SG 3.44Å; C1208-C1221 WeakPolarHBondContact SG-CB 3.31Å; C1208-C1221 CovalentContact SG-SG 2.04Å; C1208-C1221 PolarHBondContact SG-SG 3.25Å; C1221-P1230 PolarHBondContact N-O 2.85Å; C1221-P1230 PolarHBondContact SG-O 2.88Å
1222T55.7Low61.4Low131 Ų13160.7 Ų60.780%0.80436%0.356SS*.PPolyproline II helixtrans-100.3140.4169.846.10000111.3C1232T1222-C1232 PolarHBondContact O-SG 3.11Å; T1222-C1232 VanDerWaalsContact O-SG 3.35Å
1223C59.2Low61.6Low37 Ų3759.7 Ų59.725%0.2536%0.356CS..  trans-116.7146.3-159.5-55.10000115.4C1232C1223-C1232 WeakPolarHBondContact CA-SG 3.43Å; C1223-C1232 HydrophobicContact CB-CB 3.65Å; C1223-C1232 WeakPolarHBondContact CB-SG 3.48Å; C1223-C1232 WeakPolarHBondContact SG-CA 3.24Å; C1223-C1232 WeakPolarHBondContact SG-CB 3.39Å; C1223-C1232 CovalentContact SG-SG 2.04Å; C1223-C1232 PolarHBondContact SG-SG 3.43Å
1224P57.5Low61.7Low85 Ų8559.6 Ų59.655%0.55235%0.352SS*.  trans-75.8166.1167.5-12.629.6000113.1Y1227P1224-Y1227 PolarHBondContact O-N 2.94Å
1225A53.2Low61.2Low43 Ų4363.7 Ų63.736%0.35537%0.372SS..THydrogen-bonded Turntrans-60.4146.1176.500000113.6Y1227 Q1243A1225-Y1227 VanDerWaalsContact C-N 3.28Å; A1225-Y1227 WeakPolarHBondContact O-CD2 3.4Å; A1225-Q1243 HydrophobicContact CB-CB 3.78Å; A1225-Q1243 HydrophobicContact CB-CG 4.13Å
1226G56.6Low61.4Low1 Ų161.3 Ų61.31%0.0136%0.36CS..THydrogen-bonded Turntrans84.6-8.6-172.900000114.8L1235 C1236 G1242G1226-L1235 WeakPolarHBondContact O-CA 3.25Å; G1226-C1236 PolarHBondContact O-N 3.5Å; G1226-G1242 PolarHBondContact N-O 3.16Å
1227Y61.4Low61Low88 Ų8862.1 Ų62.135%0.34537%0.371SS..EExtended strand (participates in β ladder)trans-126150.6-175.3-64.1-89.4000113P1224 A1225 C1232 H1234 L1235P1224-Y1227 PolarHBondContact O-N 2.94Å; A1225-Y1227 VanDerWaalsContact C-N 3.28Å; A1225-Y1227 WeakPolarHBondContact O-CD2 3.4Å; Y1227-C1232 WeakPolarHBondContact CD1-O 3.37Å; Y1227-H1234 CarbonylContact C-O 3.43Å; Y1227-H1234 VanDerWaalsContact CA-O 3.32Å; Y1227-H1234 WeakPolarHBondContact CA-O 3.48Å; Y1227-L1235 HydrophobicContact CD1-CD1 4.39Å; Y1227-L1235 HydrophobicContact CE1-CD1 3.91Å; Y1227-L1235 HydrophobicContact CE1-CG 4.33Å
1228T64Low60.4Low57 Ų5767.2 Ų67.235%0.3539%0.393SS..EExtended strand (participates in β ladder)trans-150.1-174.6179.6-166.40000110.6C1232 S1233 H1234T1228-C1232 CarbonylContact O-C 3.55Å; T1228-S1233 PolarHBondContact O-N 3.29Å; T1228-H1234 HydrophobicContact CG2-CB 3.99Å; T1228-H1234 PolarHBondContact N-O 2.84Å; T1228-H1234 WeakPolarHBondContact O-CB 3.23Å; T1228-H1234 PolarHBondContact O-N 3.38Å; T1228-H1234 VanDerWaalsContact O-N 3.09Å
1229G57.8Low60.1Low26 Ų2664.5 Ų64.527%0.26838%0.382SS..SBendtrans76168.5-177.900000114.3A1231 C1232G1229-A1231 VanDerWaalsContact C-N 3.32Å; G1229-A1231 PolarHBondContact O-N 3.39Å; G1229-C1232 PolarHBondContact O-N 3.18Å
1230P56.6Low60.3Low91 Ų9165.8 Ų65.859%0.59139%0.388SS*.THydrogen-bonded Turntrans-66.4-26-160.723.6-34.2000115.4C1221C1221-P1230 PolarHBondContact N-O 2.85Å; C1221-P1230 PolarHBondContact SG-O 2.88Å
1231A58.6Low60.6Low31 Ų3162.6 Ų62.626%0.25637%0.372SS..THydrogen-bonded Turntrans-104.512.6175.300000113.2G1229 S1233G1229-A1231 VanDerWaalsContact C-N 3.32Å; G1229-A1231 PolarHBondContact O-N 3.39Å; A1231-S1233 PolarHBondContact O-N 3.47Å
1232C61Low60.4Low15 Ų1562.8 Ų62.810%0.10138%0.376CS..SBendtrans54.431.6-172.4-510000113.6T1222 C1223 Y1227 T1228 G1229T1222-C1232 PolarHBondContact O-SG 3.11Å; T1222-C1232 VanDerWaalsContact O-SG 3.35Å; C1223-C1232 WeakPolarHBondContact CA-SG 3.43Å; C1223-C1232 HydrophobicContact CB-CB 3.65Å; C1223-C1232 WeakPolarHBondContact CB-SG 3.48Å; C1223-C1232 WeakPolarHBondContact SG-CA 3.24Å; C1223-C1232 WeakPolarHBondContact SG-CB 3.39Å; C1223-C1232 CovalentContact SG-SG 2.04Å; C1223-C1232 PolarHBondContact SG-SG 3.43Å; Y1227-C1232 WeakPolarHBondContact CD1-O 3.37Å; T1228-C1232 CarbonylContact O-C 3.55Å; G1229-C1232 PolarHBondContact O-N 3.18Å
1233S58.1Low60.6Low77 Ų7762.8 Ų62.854%0.53837%0.368SS..  trans-110.8-9.6-170.462.30000113.9T1228 A1231T1228-S1233 PolarHBondContact O-N 3.29Å; A1231-S1233 PolarHBondContact O-N 3.47Å
1234H57.2Low60.3Low107 Ų10766 Ų6650%0.49538%0.382SS..EExtended strand (participates in β ladder)trans-88.3131.5173.3-61.7-110.8000107.4Y1227 T1228Y1227-H1234 CarbonylContact C-O 3.43Å; Y1227-H1234 VanDerWaalsContact CA-O 3.32Å; Y1227-H1234 WeakPolarHBondContact CA-O 3.48Å; T1228-H1234 HydrophobicContact CG2-CB 3.99Å; T1228-H1234 PolarHBondContact N-O 2.84Å; T1228-H1234 WeakPolarHBondContact O-CB 3.23Å; T1228-H1234 PolarHBondContact O-N 3.38Å; T1228-H1234 VanDerWaalsContact O-N 3.09Å
1235L56.3Low60.6Low106 Ų10662.8 Ų62.856%0.55536%0.362SS*.EExtended strand (participates in β ladder)trans-69.1166166.9-82.772.9000109.6G1226 Y1227 A1259G1226-L1235 WeakPolarHBondContact O-CA 3.25Å; Y1227-L1235 HydrophobicContact CD1-CD1 4.39Å; Y1227-L1235 HydrophobicContact CE1-CD1 3.91Å; Y1227-L1235 HydrophobicContact CE1-CG 4.33Å; L1235-A1259 HydrophobicContact CB-CB 4.47Å; L1235-A1259 HydrophobicContact CD2-CB 4.32Å
1236C68.7Low61Low12 Ų1267.4 Ų67.48%0.08138%0.38CS..PPolyproline II helixtrans-53.6144.2169.6-64.60000112.3G1226 T1240 C1245 A1259G1226-C1236 PolarHBondContact O-N 3.5Å; C1236-T1240 WeakPolarHBondContact CB-O 3.35Å; C1236-C1245 WeakPolarHBondContact CA-SG 3.3Å; C1236-C1245 HydrophobicContact CB-CB 3.55Å; C1236-C1245 WeakPolarHBondContact CB-SG 3.46Å; C1236-C1245 WeakPolarHBondContact SG-CA 3.39Å; C1236-C1245 WeakPolarHBondContact SG-CB 3Å; C1236-C1245 CovalentContact SG-SG 2.03Å; C1236-C1245 PolarHBondContact SG-SG 2.9Å; C1236-A1259 HydrophobicContact CB-CB 3.99Å
1237P65.9Low61.2Low82 Ų8268.3 Ų68.353%0.53239%0.39SS..PPolyproline II helixtrans-52.1150.2175.4-2835.4000113.2G1239 T1240P1237-G1239 PolarHBondContact O-N 3.46Å; P1237-G1239 VanDerWaalsContact O-N 3.11Å; P1237-T1240 PolarHBondContact O-N 3.21Å; P1237-T1240 PolarHBondContact O-OG1 2.82Å
1238E55.9Low61.1Low187 Ų18774.3 Ų74.387%0.87441%0.412SS*.THydrogen-bonded Turntrans-51.4120.8-176.9-75.9-173.8-16000112.3
1239G62.9Low60.8Low26 Ų2672.4 Ų72.427%0.26840%0.401SS..THydrogen-bonded Turntrans85.111-179.100000115.5P1237 R1248 C1249P1237-G1239 PolarHBondContact O-N 3.46Å; P1237-G1239 VanDerWaalsContact O-N 3.11Å; G1239-R1248 CarbonylContact O-C 3.46Å; G1239-R1248 WeakPolarHBondContact O-CA 3.48Å; G1239-R1248 WeakPolarHBondContact O-CG 3.45Å; G1239-C1249 PolarHBondContact O-N 3.09Å
1240T72.4Confident60.9Low36 Ų3676.8 Ų76.822%0.22143%0.427CS..EExtended strand (participates in β ladder)trans-120.4157165.672.50000113.6C1236 P1237 C1245 G1247C1236-T1240 WeakPolarHBondContact CB-O 3.35Å; P1237-T1240 PolarHBondContact O-N 3.21Å; P1237-T1240 PolarHBondContact O-OG1 2.82Å; T1240-C1245 WeakPolarHBondContact CB-O 3.48Å; T1240-C1245 PolarHBondContact OG1-O 3.31Å; T1240-G1247 CarbonylContact C-O 3.55Å; T1240-G1247 WeakPolarHBondContact CA-O 3Å; T1240-G1247 WeakPolarHBondContact CB-O 3.37Å
1241F69.1Low61.3Low62 Ų6274.8 Ų74.827%0.27242%0.415SS..EExtended strand (participates in β ladder)trans-148.5165.2-173.972.6-87.2000114.2C1245 N1246 G1247 A1259F1241-C1245 CarbonylContact O-C 3.52Å; F1241-N1246 PolarHBondContact O-N 2.93Å; F1241-G1247 PolarHBondContact N-O 2.81Å; F1241-G1247 PolarHBondContact O-N 3.4Å; F1241-A1259 CarbonylContact C-O 3.33Å; F1241-A1259 WeakPolarHBondContact CA-O 3.21Å; F1241-A1259 WeakPolarHBondContact CB-O 3.4Å
1242G61.4Low61.4Low18 Ų1877.3 Ų77.319%0.18643%0.43CS..SBendtrans94.3-164.8170.300000115.4G1226 D1244 C1245 A1259G1226-G1242 PolarHBondContact N-O 3.16Å; G1242-D1244 PolarHBondContact O-N 2.82Å; G1242-C1245 PolarHBondContact O-N 2.84Å; G1242-A1259 PolarHBondContact N-O 3.48Å
1243Q59.8Low61.5Low132 Ų13280.6 Ų80.662%0.61746%0.459SS*.G310 helixtrans-73.1127.4179.3-162.9168.33.600110.7A1225 C1245 N1246A1225-Q1243 HydrophobicContact CB-CB 3.78Å; A1225-Q1243 HydrophobicContact CB-CG 4.13Å; Q1243-C1245 PolarHBondContact O-N 3.38Å; Q1243-N1246 PolarHBondContact O-ND2 3.18Å; Q1243-N1246 VanDerWaalsContact O-ND2 3.12Å
1244D52.7Low61.5Low105 Ų10579.9 Ų79.956%0.56145%0.449SS*.G310 helixtrans48.327.2-167.4-58.4-54.3000113.9G1242 N1246G1242-D1244 PolarHBondContact O-N 2.82Å; D1244-N1246 PolarHBondContact O-N 2.02Å; D1244-N1246 PolarHBondContact O-ND2 3.34Å
1245C63.9Low61.6Low17 Ų1775.6 Ų75.612%0.11543%0.431CS..G310 helixtrans62.133.7168-51.50000116.4C1236 T1240 F1241 G1242 Q1243C1236-C1245 WeakPolarHBondContact CA-SG 3.3Å; C1236-C1245 HydrophobicContact CB-CB 3.55Å; C1236-C1245 WeakPolarHBondContact CB-SG 3.46Å; C1236-C1245 WeakPolarHBondContact SG-CA 3.39Å; C1236-C1245 WeakPolarHBondContact SG-CB 3Å; C1236-C1245 CovalentContact SG-SG 2.03Å; C1236-C1245 PolarHBondContact SG-SG 2.9Å; T1240-C1245 WeakPolarHBondContact CB-O 3.48Å; T1240-C1245 PolarHBondContact OG1-O 3.31Å; F1241-C1245 CarbonylContact O-C 3.52Å; G1242-C1245 PolarHBondContact O-N 2.84Å; Q1243-C1245 PolarHBondContact O-N 3.38Å
1246N61.2Low61.5Low139 Ų13975.5 Ų75.574%0.74343%0.428SS*.  trans-82.1-15.4-173.3-74.3-73.2000116.5F1241 Q1243 D1244F1241-N1246 PolarHBondContact O-N 2.93Å; Q1243-N1246 PolarHBondContact O-ND2 3.18Å; Q1243-N1246 VanDerWaalsContact O-ND2 3.12Å; D1244-N1246 PolarHBondContact O-N 2.02Å; D1244-N1246 PolarHBondContact O-ND2 3.34Å
1247G60.2Low61.4Low21 Ų2176.4 Ų76.422%0.21643%0.434CS..EExtended strand (participates in β ladder)trans-81.5161.2175.700000112.6T1240 F1241T1240-G1247 CarbonylContact C-O 3.55Å; T1240-G1247 WeakPolarHBondContact CA-O 3Å; T1240-G1247 WeakPolarHBondContact CB-O 3.37Å; F1241-G1247 PolarHBondContact N-O 2.81Å; F1241-G1247 PolarHBondContact O-N 3.4Å
1248R60.3Low61.2Low213 Ų21374.2 Ų74.280%0.80442%0.418SS*.EExtended strand (participates in β ladder)trans-133.4137.4177.5-166.5179.4-172.7-115.91.9112.8G1239G1239-R1248 CarbonylContact O-C 3.46Å; G1239-R1248 WeakPolarHBondContact O-CA 3.48Å; G1239-R1248 WeakPolarHBondContact O-CG 3.45Å
1249C57.6Low61.5Low18 Ų1865.9 Ų65.912%0.12238%0.38CS..  trans-89.8170.7-174.9-50.40000114.3G1239 C1257G1239-C1249 PolarHBondContact O-N 3.09Å; C1249-C1257 HydrophobicContact CB-CB 3.64Å; C1249-C1257 WeakPolarHBondContact CB-SG 3.33Å; C1249-C1257 WeakPolarHBondContact SG-CB 3.37Å; C1249-C1257 CovalentContact SG-SG 2.03Å; C1249-C1257 PolarHBondContact SG-SG 3.48Å
1250S59.8Low61Low118 Ų11869.4 Ų69.483%0.82539%0.392SS*.  trans-147.988.4171.1-72.40000110.6
1251C65.3Low60.7Low48 Ų4871.6 Ų71.632%0.32441%0.405SS..  trans-116.8163.1-175.2-59.30000112.2C1264C1251-C1264 WeakPolarHBondContact CA-SG 3.23Å; C1251-C1264 HydrophobicContact CB-CB 3.8Å; C1251-C1264 WeakPolarHBondContact CB-SG 2.99Å; C1251-C1264 WeakPolarHBondContact SG-CB 3Å; C1251-C1264 CovalentContact SG-SG 2.04Å; C1251-C1264 PolarHBondContact SG-SG 2.99Å
1252S59.9Low60.2Low84 Ų8469.6 Ų69.659%0.58740%0.403SS*.  trans-70154.8171.3-57.20000111.5N1254 S1255S1252-N1254 VanDerWaalsContact C-N 3.28Å; S1252-N1254 PolarHBondContact O-N 3.1Å; S1252-S1255 WeakPolarHBondContact CB-OG 3.23Å; S1252-S1255 PolarHBondContact N-OG 2.95Å; S1252-S1255 VanDerWaalsContact N-OG 3.17Å; S1252-S1255 PolarHBondContact O-N 3.46Å; S1252-S1255 VanDerWaalsContact O-O 3.12Å; S1252-S1255 PolarHBondContact O-OG 3.18Å; S1252-S1255 VanDerWaalsContact O-OG 3.06Å
1253A62.9Low60.1Low84 Ų8473.8 Ų73.869%0.69442%0.417SS*.THydrogen-bonded Turntrans-57.8-34.5-175.500000115S1255 K1267A1253-S1255 VanDerWaalsContact C-N 3.3Å; A1253-K1267 PolarHBondContact O-NZ 3.12Å
1254N58.3Low60.4Low63 Ų6370.1 Ų70.134%0.33741%0.406SS..THydrogen-bonded Turntrans-89.110.2177.1-70.817.9000113.2S1252 K1267 C1275S1252-N1254 VanDerWaalsContact C-N 3.28Å; S1252-N1254 PolarHBondContact O-N 3.1Å; N1254-K1267 PolarHBondContact O-N 3.29Å; N1254-C1275 HydrophobicContact CB-CB 3.69Å; N1254-C1275 WeakPolarHBondContact CB-O 2.98Å; N1254-C1275 PolarHBondContact ND2-O 2.66Å
1255S59.8Low60.9Low16 Ų1670.8 Ų70.811%0.11240%0.401CS..EExtended strand (participates in β ladder)trans-121.3159.8171.255.80000112.6S1252 A1253 Y1265S1252-S1255 WeakPolarHBondContact CB-OG 3.23Å; S1252-S1255 PolarHBondContact N-OG 2.95Å; S1252-S1255 VanDerWaalsContact N-OG 3.17Å; S1252-S1255 PolarHBondContact O-N 3.46Å; S1252-S1255 VanDerWaalsContact O-O 3.12Å; S1252-S1255 PolarHBondContact O-OG 3.18Å; S1252-S1255 VanDerWaalsContact O-OG 3.06Å; A1253-S1255 VanDerWaalsContact C-N 3.3Å; S1255-Y1265 CarbonylContact C-O 3.45Å; S1255-Y1265 WeakPolarHBondContact CA-O 3.16Å; S1255-Y1265 WeakPolarHBondContact CB-O 2.99Å
1256E54.4Low61Low105 Ų10571 Ų7149%0.49140%0.403SS..EExtended strand (participates in β ladder)trans-130.2146.9-169-169172.4171.100109.2C1264 Y1265 K1267E1256-C1264 CarbonylContact O-C 3.51Å; E1256-C1264 WeakPolarHBondContact O-CA 3.34Å; E1256-Y1265 PolarHBondContact N-O 3.22Å; E1256-Y1265 PolarHBondContact O-N 3.19Å; E1256-K1267 HydrophobicContact CB-CG 4.2Å
1257C66.6Low61Low30 Ų3068 Ų6820%0.20338%0.383CS..EExtended strand (participates in β ladder)trans-100.3135.5-170-167.50000113C1249 A1259 G1262C1249-C1257 HydrophobicContact CB-CB 3.64Å; C1249-C1257 WeakPolarHBondContact CB-SG 3.33Å; C1249-C1257 WeakPolarHBondContact SG-CB 3.37Å; C1249-C1257 CovalentContact SG-SG 2.03Å; C1249-C1257 PolarHBondContact SG-SG 3.48Å; C1257-A1259 PolarHBondContact O-N 2.65Å; C1257-G1262 VanDerWaalsContact SG-C 3.53Å; C1257-G1262 VanDerWaalsContact SG-CA 3.59Å; C1257-G1262 PolarHBondContact SG-O 2.7Å
1258D60.2Low61.3Low37 Ų3769.5 Ų69.520%0.19839%0.389CS..  trans-65.2114.3169.7-174.4-35.2000111.5I1260 T1261 G1262 Q1263 Y1265D1258-I1260 PolarHBondContact O-N 3.27Å; D1258-I1260 VanDerWaalsContact O-N 3.14Å; D1258-I1260 WeakPolarHBondContact OD1-CA 3.08Å; D1258-I1260 WeakPolarHBondContact OD1-CB 3.5Å; D1258-I1260 PolarHBondContact OD1-N 2.94Å; D1258-T1261 WeakPolarHBondContact CB-OG1 3.08Å; D1258-T1261 PolarHBondContact O-N 3.01Å; D1258-T1261 PolarHBondContact OD1-N 3.02Å; D1258-T1261 PolarHBondContact OD2-OG1 3.22Å; D1258-G1262 WeakPolarHBondContact O-CA 3.1Å; D1258-G1262 PolarHBondContact O-N 3.42Å; D1258-Q1263 HydrophobicContact CB-CB 4.22Å; D1258-Q1263 WeakPolarHBondContact CB-O 3.4Å; D1258-Q1263 PolarHBondContact N-O 2.04Å; D1258-Y1265 HydrophobicContact CB-CE2 4.12Å
1259A62Low61.3Low11 Ų1159.7 Ų59.79%0.09135%0.354CS..THydrogen-bonded Turntrans-66.2-8.1179.600000114.9L1235 C1236 F1241 G1242 C1257L1235-A1259 HydrophobicContact CB-CB 4.47Å; L1235-A1259 HydrophobicContact CD2-CB 4.32Å; C1236-A1259 HydrophobicContact CB-CB 3.99Å; F1241-A1259 CarbonylContact C-O 3.33Å; F1241-A1259 WeakPolarHBondContact CA-O 3.21Å; F1241-A1259 WeakPolarHBondContact CB-O 3.4Å; G1242-A1259 PolarHBondContact N-O 3.48Å; C1257-A1259 PolarHBondContact O-N 2.65Å
1260I53.5Low61.7Low101 Ų10161.8 Ų61.852%0.51836%0.362SS..THydrogen-bonded Turntrans-106.2-43.3177.5-57.1174.3000110.4D1258D1258-I1260 PolarHBondContact O-N 3.27Å; D1258-I1260 VanDerWaalsContact O-N 3.14Å; D1258-I1260 WeakPolarHBondContact OD1-CA 3.08Å; D1258-I1260 WeakPolarHBondContact OD1-CB 3.5Å; D1258-I1260 PolarHBondContact OD1-N 2.94Å
1261T65.9Low61.9Low81 Ų8157.1 Ų57.150%0.49733%0.331SS..THydrogen-bonded Turntrans-110.8-17.4-170.273.50000115.9D1258 Q1263D1258-T1261 WeakPolarHBondContact CB-OG1 3.08Å; D1258-T1261 PolarHBondContact O-N 3.01Å; D1258-T1261 PolarHBondContact OD1-N 3.02Å; D1258-T1261 PolarHBondContact OD2-OG1 3.22Å; T1261-Q1263 WeakPolarHBondContact OG1-CB 3.31Å; T1261-Q1263 PolarHBondContact OG1-N 3.17Å
1262G58.2Low61.6Low21 Ų2156.2 Ų56.222%0.21633%0.329CS..  trans824.3-175.200000115.5C1257 D1258C1257-G1262 VanDerWaalsContact SG-C 3.53Å; C1257-G1262 VanDerWaalsContact SG-CA 3.59Å; C1257-G1262 PolarHBondContact SG-O 2.7Å; D1258-G1262 WeakPolarHBondContact O-CA 3.1Å; D1258-G1262 PolarHBondContact O-N 3.42Å
1263Q59.1Low61.5Low105 Ų10561.4 Ų61.449%0.49135%0.35SS..  trans-76.7140.1-177.9-176.5170.1-21.800113.2D1258 T1261 Y1265D1258-Q1263 HydrophobicContact CB-CB 4.22Å; D1258-Q1263 WeakPolarHBondContact CB-O 3.4Å; D1258-Q1263 PolarHBondContact N-O 2.04Å; T1261-Q1263 WeakPolarHBondContact OG1-CB 3.31Å; T1261-Q1263 PolarHBondContact OG1-N 3.17Å; Q1263-Y1265 HydrophobicContact CB-CE2 4.2Å; Q1263-Y1265 VanDerWaalsContact CD-OH 3.31Å; Q1263-Y1265 HydrophobicContact CG-CE1 4.37Å; Q1263-Y1265 HydrophobicContact CG-CE2 4.08Å; Q1263-Y1265 PolarHBondContact NE2-OH 3.08Å
1264C65.9Low61.4Low55 Ų5560.9 Ų60.937%0.37235%0.345SS..EExtended strand (participates in β ladder)trans-93.5132.4179.9-510000112.8C1251 E1256C1251-C1264 WeakPolarHBondContact CA-SG 3.23Å; C1251-C1264 HydrophobicContact CB-CB 3.8Å; C1251-C1264 WeakPolarHBondContact CB-SG 2.99Å; C1251-C1264 WeakPolarHBondContact SG-CB 3Å; C1251-C1264 CovalentContact SG-SG 2.04Å; C1251-C1264 PolarHBondContact SG-SG 2.99Å; E1256-C1264 CarbonylContact O-C 3.51Å; E1256-C1264 WeakPolarHBondContact O-CA 3.34Å
1265Y63.1Low61.6Low120 Ų12058.3 Ų58.347%0.47133%0.332SS..EExtended strand (participates in β ladder)trans-125.5145.7176.6-62.1-78.8000112.3S1255 E1256 D1258 Q1263S1255-Y1265 CarbonylContact C-O 3.45Å; S1255-Y1265 WeakPolarHBondContact CA-O 3.16Å; S1255-Y1265 WeakPolarHBondContact CB-O 2.99Å; E1256-Y1265 PolarHBondContact N-O 3.22Å; E1256-Y1265 PolarHBondContact O-N 3.19Å; D1258-Y1265 HydrophobicContact CB-CE2 4.12Å; Q1263-Y1265 HydrophobicContact CB-CE2 4.2Å; Q1263-Y1265 VanDerWaalsContact CD-OH 3.31Å; Q1263-Y1265 HydrophobicContact CG-CE1 4.37Å; Q1263-Y1265 HydrophobicContact CG-CE2 4.08Å; Q1263-Y1265 PolarHBondContact NE2-OH 3.08Å
1266C66Low61.7Low22 Ų2267.6 Ų67.615%0.14937%0.365CS..EExtended strand (participates in β ladder)trans-63.3135.8174.9-67.30000111.9C1275 S1286C1266-C1275 WeakPolarHBondContact CA-SG 3.15Å; C1266-C1275 HydrophobicContact CB-CB 3.7Å; C1266-C1275 WeakPolarHBondContact CB-SG 3.47Å; C1266-C1275 WeakPolarHBondContact SG-CB 3.44Å; C1266-C1275 CovalentContact SG-SG 2.04Å; C1266-C1275 PolarHBondContact SG-SG 3.49Å; C1266-S1286 WeakPolarHBondContact O-CB 3.26Å
1267K62.9Low62Low75 Ų7567.5 Ų67.533%0.32637%0.368SS..PPolyproline II helixtrans-61.4148.8173.9-70.4172.3179.21690111A1253 N1254 E1256 H1270A1253-K1267 PolarHBondContact O-NZ 3.12Å; N1254-K1267 PolarHBondContact O-N 3.29Å; E1256-K1267 HydrophobicContact CB-CG 4.2Å; K1267-H1270 PolarHBondContact O-N 3.13Å
1268P65.7Low61.8Low52 Ų5268.9 Ų68.934%0.33839%0.386SS..THydrogen-bonded Turntrans-55.7156.4177.3-2535.1000113.3H1270 E1303P1268-H1270 PolarHBondContact O-N 2.84Å; P1268-E1303 HydrophobicContact CB-CB 4.11Å; P1268-E1303 WeakPolarHBondContact CB-O 3.3Å
1269G60.8Low62.4Low8 Ų868.3 Ų68.38%0.08239%0.385CS..THydrogen-bonded Turntrans79.8-15.1-175.100000114.3G1278 C1279 G1285 P1302G1269-G1278 WeakPolarHBondContact O-CA 3.31Å; G1269-C1279 VanDerWaalsContact C-SG 3.53Å; G1269-C1279 VanDerWaalsContact CA-SG 3.58Å; G1269-C1279 PolarHBondContact O-N 3.26Å; G1269-C1279 PolarHBondContact O-SG 3.26Å; G1269-C1279 VanDerWaalsContact O-SG 3.32Å; G1269-G1285 PolarHBondContact N-O 3.12Å; G1269-G1285 VanDerWaalsContact N-O 3.12Å; G1269-P1302 WeakPolarHBondContact CA-O 3.35Å
1270H66.6Low62.8Low61 Ų6172.8 Ų72.828%0.28241%0.411SS..EExtended strand (participates in β ladder)trans-111.6149.3179.7-65.9-68.8000114.1K1267 P1268 C1275 D1277 N1287K1267-H1270 PolarHBondContact O-N 3.13Å; P1268-H1270 PolarHBondContact O-N 2.84Å; H1270-C1275 HydrophobicContact CB-CB 4.36Å; H1270-D1277 CarbonylContact C-O 3.43Å; H1270-D1277 VanDerWaalsContact CA-O 3.27Å; H1270-D1277 WeakPolarHBondContact CA-O 3.03Å; H1270-N1287 VanDerWaalsContact O-CA 3.29Å; H1270-N1287 WeakPolarHBondContact O-CA 3.41Å; H1270-N1287 PolarHBondContact O-N 3.06Å
1271A62.1Low63.5Low20 Ų2075.4 Ų75.417%0.16542%0.421CS..EExtended strand (participates in β ladder)trans-139.4178.8177.200000112.1C1275 R1276 D1277A1271-C1275 CarbonylContact O-C 3.58Å; A1271-C1275 WeakPolarHBondContact O-CA 3.07Å; A1271-R1276 PolarHBondContact O-N 3.48Å; A1271-D1277 PolarHBondContact N-O 3.31Å; A1271-D1277 PolarHBondContact O-N 3.14Å; A1271-D1277 VanDerWaalsContact O-N 3.09Å
1272G60.7Low63.6Low29 Ų2972.7 Ų72.730%0.29941%0.41SS..THydrogen-bonded Turntrans84.9160.8-178.500000113.2A1274 C1275G1272-A1274 PolarHBondContact O-N 3.05Å; G1272-C1275 PolarHBondContact O-N 2.03Å
1273L57.9Low64.3Low194 Ų19476 Ų76100%1.01642%0.418SS*.THydrogen-bonded Turntrans-61-18.8-171.5-155.877.4000114.2
1274A59.4Low64.7Low72 Ų7272.3 Ų72.360%0.59540%0.4SS*.THydrogen-bonded Turntrans-116.617.1176.900000113.3G1272 R1276G1272-A1274 PolarHBondContact O-N 3.05Å; A1274-R1276 PolarHBondContact O-N 2.02Å
1275C63.9Low64.5Low9 Ų970.1 Ų70.16%0.06139%0.387CS..THydrogen-bonded Turntrans52.747.3179.5-40.40000113.2N1254 C1266 H1270 A1271 G1272N1254-C1275 HydrophobicContact CB-CB 3.69Å; N1254-C1275 WeakPolarHBondContact CB-O 2.98Å; N1254-C1275 PolarHBondContact ND2-O 2.66Å; C1266-C1275 WeakPolarHBondContact CA-SG 3.15Å; C1266-C1275 HydrophobicContact CB-CB 3.7Å; C1266-C1275 WeakPolarHBondContact CB-SG 3.47Å; C1266-C1275 WeakPolarHBondContact SG-CB 3.44Å; C1266-C1275 CovalentContact SG-SG 2.04Å; C1266-C1275 PolarHBondContact SG-SG 3.49Å; H1270-C1275 HydrophobicContact CB-CB 4.36Å; A1271-C1275 CarbonylContact O-C 3.58Å; A1271-C1275 WeakPolarHBondContact O-CA 3.07Å; G1272-C1275 PolarHBondContact O-N 2.03Å
1276R61.6Low64.5Low212 Ų21267.3 Ų67.380%0.839%0.385SS*.  trans-114.9-27.5-168.6-155.3179.7-142.5-171.86.8114.4A1271 A1274A1271-R1276 PolarHBondContact O-N 3.48Å; A1274-R1276 PolarHBondContact O-N 2.02Å
1277D59.1Low64.3Low103 Ų10369.6 Ų69.655%0.55140%0.396SS*.EExtended strand (participates in β ladder)trans-87.1148.2-177.8-52.6-53.2000110.2H1270 A1271H1270-D1277 CarbonylContact C-O 3.43Å; H1270-D1277 VanDerWaalsContact CA-O 3.27Å; H1270-D1277 WeakPolarHBondContact CA-O 3.03Å; A1271-D1277 PolarHBondContact N-O 3.31Å; A1271-D1277 PolarHBondContact O-N 3.14Å; A1271-D1277 VanDerWaalsContact O-N 3.09Å
1278G62.4Low64.4Low58 Ų5867 Ų6760%0.59839%0.386SS*.EExtended strand (participates in β ladder)trans-98.8157.2-178.500000113.8G1269G1269-G1278 WeakPolarHBondContact O-CA 3.31Å
1279C72.8Confident64.3Low25 Ų2572.4 Ų72.417%0.16941%0.405CS..PPolyproline II helixtrans-70146.6177.1-53.60000113.7G1269 K1283 C1288 P1302G1269-C1279 VanDerWaalsContact C-SG 3.53Å; G1269-C1279 VanDerWaalsContact CA-SG 3.58Å; G1269-C1279 PolarHBondContact O-N 3.26Å; G1269-C1279 PolarHBondContact O-SG 3.26Å; G1269-C1279 VanDerWaalsContact O-SG 3.32Å; C1279-K1283 WeakPolarHBondContact CB-O 3.05Å; C1279-C1288 WeakPolarHBondContact CA-SG 3.35Å; C1279-C1288 HydrophobicContact CB-CB 3.69Å; C1279-C1288 WeakPolarHBondContact CB-SG 3.2Å; C1279-C1288 PolarHBondContact N-SG 2.84Å; C1279-C1288 WeakPolarHBondContact SG-CA 3.44Å; C1279-C1288 WeakPolarHBondContact SG-CB 3.07Å; C1279-C1288 CovalentContact SG-SG 2.03Å; C1279-C1288 PolarHBondContact SG-SG 3.12Å; C1279-P1302 HydrophobicContact CB-CB 4.22Å
1280V72.3Confident64.6Low105 Ų10577.7 Ų77.764%0.63643%0.427SS*.PPolyproline II helixtrans-82.3149.8173.3-65.20000111.7G1282 K1283V1280-G1282 PolarHBondContact O-N 2.89Å; V1280-K1283 HydrophobicContact CG2-CB 4.46Å; V1280-K1283 PolarHBondContact O-N 2.84Å
1281Q66.9Low64.5Low156 Ų15679.9 Ų79.973%0.72944%0.441SS*.THydrogen-bonded Turntrans-49.3122.4-177.5-154.679.7300112
1282G67.5Low64.7Low25 Ų2580 Ų8026%0.25844%0.441SS..THydrogen-bonded Turntrans96.1-5.7-17800000115.3V1280 C1292V1280-G1282 PolarHBondContact O-N 2.89Å; G1282-C1292 PolarHBondContact O-N 3.18Å
1283K72.8Confident65.2Low89 Ų8982.7 Ų82.739%0.38746%0.455SS..EExtended strand (participates in β ladder)trans-117.9150.4170.1-67.2-162175.9-165.80112.8C1279 V1280 E1290C1279-K1283 WeakPolarHBondContact CB-O 3.05Å; V1280-K1283 HydrophobicContact CG2-CB 4.46Å; V1280-K1283 PolarHBondContact O-N 2.84Å; K1283-E1290 CarbonylContact C-O 3.56Å; K1283-E1290 WeakPolarHBondContact CA-O 3Å; K1283-E1290 WeakPolarHBondContact CB-O 3.26Å
1284F68Low65.8Low29 Ų2975 Ų7513%0.12742%0.417CS..EExtended strand (participates in β ladder)trans-148.4178-174.573.2-89.1000113.9C1288 K1289 E1290 D1301 P1302 G1305F1284-C1288 CarbonylContact O-C 3.5Å; F1284-C1288 VanDerWaalsContact O-C 3.28Å; F1284-C1288 VanDerWaalsContact O-CA 3.31Å; F1284-C1288 WeakPolarHBondContact O-CA 3.35Å; F1284-K1289 PolarHBondContact O-N 3.01Å; F1284-E1290 HydrophobicContact CD1-CB 3.91Å; F1284-E1290 HydrophobicContact CD2-CB 4Å; F1284-E1290 HydrophobicContact CE1-CB 3.52Å; F1284-E1290 HydrophobicContact CE2-CB 3.6Å; F1284-E1290 HydrophobicContact CE2-CG 4.31Å; F1284-E1290 WeakPolarHBondContact CE2-OE2 3.5Å; F1284-E1290 HydrophobicContact CG-CB 4.14Å; F1284-E1290 HydrophobicContact CZ-CB 3.35Å; F1284-E1290 HydrophobicContact CZ-CG 4.27Å; F1284-E1290 VanDerWaalsContact CZ-OE2 3.29Å; F1284-E1290 WeakPolarHBondContact CZ-OE2 3.35Å; F1284-E1290 PolarHBondContact N-O 3.23Å; F1284-E1290 PolarHBondContact O-N 2.04Å; F1284-E1290 VanDerWaalsContact O-N 3.09Å; F1284-D1301 WeakPolarHBondContact CB-O 3.36Å; F1284-P1302 WeakPolarHBondContact CA-O 3.03Å; F1284-P1302 WeakPolarHBondContact CB-O 3.19Å; F1284-G1305 VanDerWaalsContact CG-N 3.32Å
1285G61.4Low66.2Low8 Ų876.6 Ų76.68%0.08241%0.412CS..SBendtrans90-176.217300000113.4G1269 N1287 C1288 P1302 E1303G1269-G1285 PolarHBondContact N-O 3.12Å; G1269-G1285 VanDerWaalsContact N-O 3.12Å; G1285-N1287 PolarHBondContact O-N 2.85Å; G1285-C1288 PolarHBondContact O-N 2.69Å; G1285-C1288 VanDerWaalsContact O-N 3.08Å; G1285-P1302 PolarHBondContact N-O 2.7Å; G1285-E1303 WeakPolarHBondContact CA-O 3.47Å; G1285-E1303 PolarHBondContact N-O 3.12Å
1286S64Low65.7Low62 Ų6280.5 Ų80.543%0.43443%0.432SS..G310 helixtrans-70.3125.4177.454.70000110.6C1266 C1288C1266-S1286 WeakPolarHBondContact O-CB 3.26Å; S1286-C1288 PolarHBondContact O-N 3.27Å
1287N61.7Low65.3Low70 Ų7073.9 Ų73.937%0.37443%0.43SS..G310 helixtrans59.323.8-167.5-53.1-90.2000114.7H1270 G1285 K1289H1270-N1287 VanDerWaalsContact O-CA 3.29Å; H1270-N1287 WeakPolarHBondContact O-CA 3.41Å; H1270-N1287 PolarHBondContact O-N 3.06Å; G1285-N1287 PolarHBondContact O-N 2.85Å; N1287-K1289 VanDerWaalsContact C-N 3.26Å; N1287-K1289 HydrophobicContact CB-CG 4.42Å; N1287-K1289 PolarHBondContact O-N 3.38Å; N1287-K1289 VanDerWaalsContact O-N 3.14Å
1288C65Low65.5Low19 Ų1969.6 Ų69.613%0.12841%0.409CS..G310 helixtrans56.333.8169.3-48.30000114.9C1279 F1284 G1285 S1286C1279-C1288 WeakPolarHBondContact CA-SG 3.35Å; C1279-C1288 HydrophobicContact CB-CB 3.69Å; C1279-C1288 WeakPolarHBondContact CB-SG 3.2Å; C1279-C1288 PolarHBondContact N-SG 2.84Å; C1279-C1288 WeakPolarHBondContact SG-CA 3.44Å; C1279-C1288 WeakPolarHBondContact SG-CB 3.07Å; C1279-C1288 CovalentContact SG-SG 2.03Å; C1279-C1288 PolarHBondContact SG-SG 3.12Å; F1284-C1288 CarbonylContact O-C 3.5Å; F1284-C1288 VanDerWaalsContact O-C 3.28Å; F1284-C1288 VanDerWaalsContact O-CA 3.31Å; F1284-C1288 WeakPolarHBondContact O-CA 3.35Å; G1285-C1288 PolarHBondContact O-N 2.69Å; G1285-C1288 VanDerWaalsContact O-N 3.08Å; S1286-C1288 PolarHBondContact O-N 3.27Å
1289K64.3Low65.4Low166 Ų16670.2 Ų70.272%0.72240%0.402SS*.  trans-80.9-31.1-171.7-72.3-175.6176.2178.40114.1F1284 N1287F1284-K1289 PolarHBondContact O-N 3.01Å; N1287-K1289 VanDerWaalsContact C-N 3.26Å; N1287-K1289 HydrophobicContact CB-CG 4.42Å; N1287-K1289 PolarHBondContact O-N 3.38Å; N1287-K1289 VanDerWaalsContact O-N 3.14Å
1290E65.8Low65.2Low119 Ų11969.7 Ų69.756%0.55640%0.398SS*.EExtended strand (participates in β ladder)trans-89.3158.6-173.4-64.9-171.9-140.100111.8K1283 F1284K1283-E1290 CarbonylContact C-O 3.56Å; K1283-E1290 WeakPolarHBondContact CA-O 3Å; K1283-E1290 WeakPolarHBondContact CB-O 3.26Å; F1284-E1290 HydrophobicContact CD1-CB 3.91Å; F1284-E1290 HydrophobicContact CD2-CB 4Å; F1284-E1290 HydrophobicContact CE1-CB 3.52Å; F1284-E1290 HydrophobicContact CE2-CB 3.6Å; F1284-E1290 HydrophobicContact CE2-CG 4.31Å; F1284-E1290 WeakPolarHBondContact CE2-OE2 3.5Å; F1284-E1290 HydrophobicContact CG-CB 4.14Å; F1284-E1290 HydrophobicContact CZ-CB 3.35Å; F1284-E1290 HydrophobicContact CZ-CG 4.27Å; F1284-E1290 VanDerWaalsContact CZ-OE2 3.29Å; F1284-E1290 WeakPolarHBondContact CZ-OE2 3.35Å; F1284-E1290 PolarHBondContact N-O 3.23Å; F1284-E1290 PolarHBondContact O-N 2.04Å; F1284-E1290 VanDerWaalsContact O-N 3.09Å
1291N65.5Low64.9Low108 Ų10866.9 Ų66.958%0.57838%0.379SS*.EExtended strand (participates in β ladder)trans-128.1125.8-167-163.689.7000110.2
1292C65.5Low64.6Low23 Ų2362.4 Ų62.416%0.15536%0.364CS..  trans-76.5132.1-174.8-90.90000112.9G1282 C1300 G1305G1282-C1292 PolarHBondContact O-N 3.18Å; C1292-C1300 HydrophobicContact CB-CB 3.6Å; C1292-C1300 WeakPolarHBondContact CB-SG 3.25Å; C1292-C1300 WeakPolarHBondContact SG-CB 3.4Å; C1292-C1300 CovalentContact SG-SG 2.03Å; C1292-C1300 PolarHBondContact SG-SG 2.77Å; C1292-G1305 PolarHBondContact SG-O 2.87Å; C1292-G1305 VanDerWaalsContact SG-O 3.33Å
1293S71.2Confident64Low85 Ų8565.5 Ų65.559%0.59437%0.372SS*.  trans-103.329.6176.7-59.30000113.1Q1295S1293-Q1295 PolarHBondContact O-N 2.04Å
1294C70.5Confident63.8Low33 Ų3367.9 Ų67.922%0.22338%0.382CS..  trans-64128.1-171.3-58.80000113A1298 C1307C1294-A1298 HydrophobicContact CB-CB 4.22Å; C1294-A1298 WeakPolarHBondContact CB-O 3.01Å; C1294-C1307 WeakPolarHBondContact CA-SG 3.06Å; C1294-C1307 HydrophobicContact CB-CB 3.76Å; C1294-C1307 WeakPolarHBondContact CB-SG 3.36Å; C1294-C1307 WeakPolarHBondContact SG-CA 3.36Å; C1294-C1307 WeakPolarHBondContact SG-CB 3.07Å; C1294-C1307 CovalentContact SG-SG 2.04Å; C1294-C1307 PolarHBondContact SG-SG 3.39Å
1295Q67.9Low63.7Low104 Ų10467.1 Ų67.149%0.48638%0.382SS..  trans-92.9173.4176.8-61-170.8-6.600111.7S1293 G1297 A1298 L1317S1293-Q1295 PolarHBondContact O-N 2.04Å; Q1295-G1297 PolarHBondContact O-N 2.97Å; Q1295-A1298 WeakPolarHBondContact O-CB 3.36Å; Q1295-A1298 PolarHBondContact O-N 3.34Å; Q1295-A1298 VanDerWaalsContact O-N 3.15Å; Q1295-L1317 PolarHBondContact N-O 2.88Å
1296N53.2Low64Low91 Ų9173 Ų7349%0.48741%0.405SS..THydrogen-bonded Turntrans54.628.8172.4-57.6-40.4000115.3A1298 C1318N1296-A1298 VanDerWaalsContact C-N 3.32Å; N1296-A1298 PolarHBondContact O-N 3.27Å; N1296-C1318 PolarHBondContact ND2-O 3.4Å; N1296-C1318 VanDerWaalsContact ND2-O 3.11Å
1297G53.8Low64.3Low74 Ų7470.3 Ų70.376%0.76339%0.387SS*.THydrogen-bonded Turntrans74.912.9177.400000115.4Q1295Q1295-G1297 PolarHBondContact O-N 2.97Å
1298A62.3Low64.5Low13 Ų1372.9 Ų72.911%0.10740%0.397CS..PPolyproline II helixtrans-66.6140.9-177.800000113.3C1294 Q1295 N1296 C1307 Q1308 C1318C1294-A1298 HydrophobicContact CB-CB 4.22Å; C1294-A1298 WeakPolarHBondContact CB-O 3.01Å; Q1295-A1298 WeakPolarHBondContact O-CB 3.36Å; Q1295-A1298 PolarHBondContact O-N 3.34Å; Q1295-A1298 VanDerWaalsContact O-N 3.15Å; N1296-A1298 VanDerWaalsContact C-N 3.32Å; N1296-A1298 PolarHBondContact O-N 3.27Å; A1298-C1307 HydrophobicContact CB-CB 4.14Å; A1298-Q1308 WeakPolarHBondContact CB-O 3.14Å; A1298-C1318 HydrophobicContact CB-CB 4.27Å; A1298-C1318 VanDerWaalsContact CB-SG 3.51Å
1299T60.6Low64.8Low71 Ų7172.1 Ų72.144%0.43639%0.391SS..EExtended strand (participates in β ladder)trans-79.1137-177-38.10000111.3Q1308T1299-Q1308 PolarHBondContact N-O 3.36Å; T1299-Q1308 PolarHBondContact O-N 2.72Å
1300C68.6Low65.1Low13 Ų1367.1 Ų67.19%0.08838%0.377CS..EExtended strand (participates in β ladder)trans-84.2123.8178.2178.30000111.7C1292 P1302C1292-C1300 HydrophobicContact CB-CB 3.6Å; C1292-C1300 WeakPolarHBondContact CB-SG 3.25Å; C1292-C1300 WeakPolarHBondContact SG-CB 3.4Å; C1292-C1300 CovalentContact SG-SG 2.03Å; C1292-C1300 PolarHBondContact SG-SG 2.77Å; C1300-P1302 WeakPolarHBondContact O-CD 3.34Å
1301D65.4Low65.3Low47 Ų4763.1 Ų63.125%0.25137%0.365SS..PPolyproline II helixtrans-66.3119.3169.2178-35.2000110.8F1284 E1303 K1304 G1305 K1306F1284-D1301 WeakPolarHBondContact CB-O 3.36Å; D1301-E1303 VanDerWaalsContact C-N 3.31Å; D1301-E1303 PolarHBondContact O-N 2.95Å; D1301-E1303 WeakPolarHBondContact OD1-CA 3.5Å; D1301-E1303 WeakPolarHBondContact OD1-CB 3.49Å; D1301-E1303 PolarHBondContact OD1-N 3.33Å; D1301-K1304 PolarHBondContact O-N 2.89Å; D1301-K1304 PolarHBondContact OD1-N 3.31Å; D1301-G1305 WeakPolarHBondContact O-CA 3.44Å; D1301-G1305 PolarHBondContact O-N 3.13Å; D1301-K1306 HydrophobicContact CB-CB 3.97Å; D1301-K1306 VanDerWaalsContact CB-O 3.32Å; D1301-K1306 WeakPolarHBondContact CB-O 3.33Å; D1301-K1306 PolarHBondContact N-O 3.36Å
1302P61.6Low65.4Low62 Ų6258.2 Ų58.240%0.40334%0.34SS..THydrogen-bonded Turntrans-63.3-26.8-178.4-25.936.4000115.5G1269 C1279 F1284 G1285 C1300G1269-P1302 WeakPolarHBondContact CA-O 3.35Å; C1279-P1302 HydrophobicContact CB-CB 4.22Å; F1284-P1302 WeakPolarHBondContact CA-O 3.03Å; F1284-P1302 WeakPolarHBondContact CB-O 3.19Å; G1285-P1302 PolarHBondContact N-O 2.7Å; C1300-P1302 WeakPolarHBondContact O-CD 3.34Å
1303E55.9Low66Low90 Ų9061.5 Ų61.542%0.42135%0.349SS..THydrogen-bonded Turntrans-82.3-47.2177.8-65.1-176.1172.200110.9P1268 G1285 D1301P1268-E1303 HydrophobicContact CB-CB 4.11Å; P1268-E1303 WeakPolarHBondContact CB-O 3.3Å; G1285-E1303 WeakPolarHBondContact CA-O 3.47Å; G1285-E1303 PolarHBondContact N-O 3.12Å; D1301-E1303 VanDerWaalsContact C-N 3.31Å; D1301-E1303 PolarHBondContact O-N 2.95Å; D1301-E1303 WeakPolarHBondContact OD1-CA 3.5Å; D1301-E1303 WeakPolarHBondContact OD1-CB 3.49Å; D1301-E1303 PolarHBondContact OD1-N 3.33Å
1304K67.6Low65.8Low139 Ų13960.7 Ų60.760%0.60434%0.337SS*.THydrogen-bonded Turntrans-116.3-5.3-160.5-70.4152.5-177.6126.10114.9D1301 K1306D1301-K1304 PolarHBondContact O-N 2.89Å; D1301-K1304 PolarHBondContact OD1-N 3.31Å; K1304-K1306 HydrophobicContact CB-CB 4.41Å; K1304-K1306 PolarHBondContact O-N 3.07Å
1305G66.6Low65.8Low13 Ų1360.7 Ų60.713%0.13434%0.342CS..  trans65.97.5-177.300000114.4F1284 C1292 D1301 C1307F1284-G1305 VanDerWaalsContact CG-N 3.32Å; C1292-G1305 PolarHBondContact SG-O 2.87Å; C1292-G1305 VanDerWaalsContact SG-O 3.33Å; D1301-G1305 WeakPolarHBondContact O-CA 3.44Å; D1301-G1305 PolarHBondContact O-N 3.13Å; G1305-C1307 PolarHBondContact O-N 3.17Å
1306K66.2Low65.7Low130 Ų13061.5 Ų61.557%0.56536%0.355SS*.  trans-67.7120.2-178.2-174.1-179.9179.6-1770109.1D1301 K1304 Q1308D1301-K1306 HydrophobicContact CB-CB 3.97Å; D1301-K1306 VanDerWaalsContact CB-O 3.32Å; D1301-K1306 WeakPolarHBondContact CB-O 3.33Å; D1301-K1306 PolarHBondContact N-O 3.36Å; K1304-K1306 HydrophobicContact CB-CB 4.41Å; K1304-K1306 PolarHBondContact O-N 3.07Å; K1306-Q1308 PolarHBondContact O-N 3.26Å
1307C71.2Confident66.4Low7 Ų760 Ų605%0.04735%0.346CS..EExtended strand (participates in β ladder)trans-68.7117.6172.1-560000109.5C1294 A1298 G1305 C1309 C1318C1294-C1307 WeakPolarHBondContact CA-SG 3.06Å; C1294-C1307 HydrophobicContact CB-CB 3.76Å; C1294-C1307 WeakPolarHBondContact CB-SG 3.36Å; C1294-C1307 WeakPolarHBondContact SG-CA 3.36Å; C1294-C1307 WeakPolarHBondContact SG-CB 3.07Å; C1294-C1307 CovalentContact SG-SG 2.04Å; C1294-C1307 PolarHBondContact SG-SG 3.39Å; A1298-C1307 HydrophobicContact CB-CB 4.14Å; G1305-C1307 PolarHBondContact O-N 3.17Å; C1307-C1309 PolarHBondContact O-N 3.5Å; C1307-C1318 VanDerWaalsContact CB-SG 3.54Å
1308Q65.8Low67.3Low124 Ų12456.5 Ų56.558%0.57931%0.31SS*.EExtended strand (participates in β ladder)trans-82.995.6174.7-174168.6-7.200108.8A1298 T1299 K1306A1298-Q1308 WeakPolarHBondContact CB-O 3.14Å; T1299-Q1308 PolarHBondContact N-O 3.36Å; T1299-Q1308 PolarHBondContact O-N 2.72Å; K1306-Q1308 PolarHBondContact O-N 3.26Å
1309C71.6Confident67.7Low3 Ų359.7 Ų59.72%0.0232%0.323CS..PPolyproline II helixtrans-67.5134.5-170.7-53.20000113.2C1307 Y1313 C1318 N1330C1307-C1309 PolarHBondContact O-N 3.5Å; C1309-Y1313 WeakPolarHBondContact CB-O 3.39Å; C1309-C1318 WeakPolarHBondContact CA-SG 3.42Å; C1309-C1318 HydrophobicContact CB-CB 3.73Å; C1309-C1318 WeakPolarHBondContact CB-SG 3.02Å; C1309-C1318 WeakPolarHBondContact SG-CA 3.3Å; C1309-C1318 WeakPolarHBondContact SG-CB 3.27Å; C1309-C1318 CovalentContact SG-SG 2.03Å; C1309-C1318 PolarHBondContact SG-SG 3.48Å; C1309-N1330 WeakPolarHBondContact CB-OD1 3.42Å; C1309-N1330 PolarHBondContact SG-OD1 3.04Å
1310S70.4Confident68.2Low60 Ų6059.5 Ų59.542%0.4232%0.322SS..PPolyproline II helixtrans-52.2148.1162.9-590000110.8G1312 Y1313S1310-G1312 PolarHBondContact O-N 3.36Å; S1310-Y1313 PolarHBondContact O-N 3.27Å
1311A69.8Low68.2Low36 Ų3662 Ų6230%0.29834%0.337SS..THydrogen-bonded Turntrans-54.6140.7-17500000112.6G1328 V1329A1311-G1328 WeakPolarHBondContact CA-O 3.41Å; A1311-V1329 HydrophobicContact CB-CG2 4.4Å
1312G67.8Low68.8Low5 Ų560 Ų605%0.05233%0.327CS..THydrogen-bonded Turntrans93.3-6.2-177.300000115.9S1310 C1322 G1328 R1345S1310-G1312 PolarHBondContact O-N 3.36Å; G1312-C1322 VanDerWaalsContact CA-SG 3.56Å; G1312-C1322 PolarHBondContact O-N 3.22Å; G1312-C1322 PolarHBondContact O-SG 3.42Å; G1312-C1322 VanDerWaalsContact O-SG 3.35Å; G1312-G1328 PolarHBondContact N-O 3.11Å; G1312-R1345 VanDerWaalsContact CA-O 3.26Å; G1312-R1345 WeakPolarHBondContact CA-O 3.07Å; G1312-R1345 PolarHBondContact N-O 3.22Å
1313Y77.6Confident69.4Low91 Ų9159.7 Ų59.736%0.35733%0.325SS..EExtended strand (participates in β ladder)trans-122.9150.9179.5-62.1-94.7000112.5C1309 S1310 N1330C1309-Y1313 WeakPolarHBondContact CB-O 3.39Å; S1310-Y1313 PolarHBondContact O-N 3.27Å; Y1313-N1330 WeakPolarHBondContact O-CA 3.32Å
1314M68.1Low70.2Confident68 Ų6861.1 Ų61.134%0.33534%0.343SS..EExtended strand (participates in β ladder)trans-146.1-166.4172.661.1174.9-73.100109.3C1318 E1319 V1320 P1323 C1331M1314-C1318 CarbonylContact O-C 3.58Å; M1314-C1318 WeakPolarHBondContact O-CA 3.17Å; M1314-E1319 PolarHBondContact O-N 2.04Å; M1314-V1320 CarbonylContact C-O 3.55Å; M1314-V1320 HydrophobicContact CG-CB 4.17Å; M1314-V1320 HydrophobicContact CG-CG1 4.3Å; M1314-V1320 WeakPolarHBondContact CG-O 3.47Å; M1314-V1320 PolarHBondContact N-O 2.04Å; M1314-V1320 PolarHBondContact O-N 3.28Å; M1314-V1320 VanDerWaalsContact O-O 3.11Å; M1314-P1323 WeakPolarHBondContact SD-CD 3.48Å; M1314-P1323 HydrophobicContact SD-CG 4.29Å; M1314-C1331 HydrophobicContact SD-CB 4.13Å
1315G69.2Low70.3Confident33 Ų3358.6 Ų58.634%0.3434%0.336SS..SBendtrans87.7163.8-16800000111.5L1317 C1318G1315-L1317 VanDerWaalsContact C-N 3.33Å; G1315-L1317 PolarHBondContact O-N 3.02Å; G1315-C1318 PolarHBondContact O-N 3.13Å
1316T66.9Low71Confident121 Ų12162.1 Ų62.174%0.74235%0.345SS*.THydrogen-bonded Turntrans-69.7-27.2-171.636.60000113.9E1319T1316-E1319 PolarHBondContact N-OE1 3.19Å
1317L68Low71.5Confident59 Ų5959.1 Ų59.131%0.30933%0.331SS..THydrogen-bonded Turntrans-111.811176.9-56.8171000112.2Q1295 G1315 E1319Q1295-L1317 PolarHBondContact N-O 2.88Å; G1315-L1317 VanDerWaalsContact C-N 3.33Å; G1315-L1317 PolarHBondContact O-N 3.02Å; L1317-E1319 WeakPolarHBondContact CB-OE2 3.42Å; L1317-E1319 PolarHBondContact N-OE1 3.45Å
1318C72.2Confident71.5Confident1 Ų159.1 Ų59.11%0.00733%0.332CS..SBendtrans64.933.7-172.2-510000114.2N1296 A1298 C1307 C1309 M1314 G1315N1296-C1318 PolarHBondContact ND2-O 3.4Å; N1296-C1318 VanDerWaalsContact ND2-O 3.11Å; A1298-C1318 HydrophobicContact CB-CB 4.27Å; A1298-C1318 VanDerWaalsContact CB-SG 3.51Å; C1307-C1318 VanDerWaalsContact CB-SG 3.54Å; C1309-C1318 WeakPolarHBondContact CA-SG 3.42Å; C1309-C1318 HydrophobicContact CB-CB 3.73Å; C1309-C1318 WeakPolarHBondContact CB-SG 3.02Å; C1309-C1318 WeakPolarHBondContact SG-CA 3.3Å; C1309-C1318 WeakPolarHBondContact SG-CB 3.27Å; C1309-C1318 CovalentContact SG-SG 2.03Å; C1309-C1318 PolarHBondContact SG-SG 3.48Å; M1314-C1318 CarbonylContact O-C 3.58Å; M1314-C1318 WeakPolarHBondContact O-CA 3.17Å; G1315-C1318 PolarHBondContact O-N 3.13Å
1319E70.7Confident71.8Confident80 Ų8056.4 Ų56.437%0.37432%0.323SS..  trans-90-21.5-179.168.1-89.281.300114.6M1314 T1316 L1317M1314-E1319 PolarHBondContact O-N 2.04Å; T1316-E1319 PolarHBondContact N-OE1 3.19Å; L1317-E1319 WeakPolarHBondContact CB-OE2 3.42Å; L1317-E1319 PolarHBondContact N-OE1 3.45Å
1320V71.3Confident71.6Confident67 Ų6758.7 Ų58.741%0.40634%0.335SS..EExtended strand (participates in β ladder)trans-95.1121.7-172-173.80000110.8M1314M1314-V1320 CarbonylContact C-O 3.55Å; M1314-V1320 HydrophobicContact CG-CB 4.17Å; M1314-V1320 HydrophobicContact CG-CG1 4.3Å; M1314-V1320 WeakPolarHBondContact CG-O 3.47Å; M1314-V1320 PolarHBondContact N-O 2.04Å; M1314-V1320 PolarHBondContact O-N 3.28Å; M1314-V1320 VanDerWaalsContact O-O 3.11Å
1321P68.6Low71.9Confident65 Ų6556 Ų5642%0.42232%0.317SS..EExtended strand (participates in β ladder)trans-67.2149.4173.5-17.931.5000112R1345P1321-R1345 VanDerWaalsContact CB-NH1 3.31Å
1322C78.2Confident72.1Confident6 Ų659.1 Ų59.14%0.04133%0.332CS..PPolyproline II helixtrans-53.7138.5-179.9-640000113.4G1312 R1326 C1331 R1345G1312-C1322 VanDerWaalsContact CA-SG 3.56Å; G1312-C1322 PolarHBondContact O-N 3.22Å; G1312-C1322 PolarHBondContact O-SG 3.42Å; G1312-C1322 VanDerWaalsContact O-SG 3.35Å; C1322-R1326 WeakPolarHBondContact CB-O 3.04Å; C1322-C1331 WeakPolarHBondContact CA-SG 3.49Å; C1322-C1331 HydrophobicContact CB-CB 3.77Å; C1322-C1331 WeakPolarHBondContact CB-SG 3.18Å; C1322-C1331 WeakPolarHBondContact SG-CB 3.47Å; C1322-C1331 CovalentContact SG-SG 2.02Å; C1322-C1331 PolarHBondContact SG-SG 3.4Å; C1322-R1345 HydrophobicContact CB-CB 4.08Å; C1322-R1345 HydrophobicContact CB-CG 3.93Å; C1322-R1345 VanDerWaalsContact O-CD 3.25Å; C1322-R1345 WeakPolarHBondContact O-CD 3.24Å
1323P74.1Confident72.3Confident55 Ų5562.4 Ų62.436%0.35735%0.348SS..PPolyproline II helixtrans-67.7166.5174.330.1-36.5000111.6M1314 N1325 R1326M1314-P1323 WeakPolarHBondContact SD-CD 3.48Å; M1314-P1323 HydrophobicContact SD-CG 4.29Å; P1323-N1325 PolarHBondContact O-N 2.04Å; P1323-R1326 HydrophobicContact CG-CB 4.47Å; P1323-R1326 PolarHBondContact O-N 2.82Å
1324P72.9Confident72Confident121 Ų12163.4 Ų63.479%0.78636%0.356SS*.THydrogen-bonded Turntrans-50.8139.2178.2-27.936000113.2R1326P1324-R1326 VanDerWaalsContact C-N 3.29Å; P1324-R1326 PolarHBondContact O-N 3.32Å
1325N69.5Low72.1Confident86 Ų8660.8 Ų60.846%0.4634%0.344SS..THydrogen-bonded Turntrans63.817.5178.6-54.2-12.2000116.5P1323 C1335P1323-N1325 PolarHBondContact O-N 2.04Å; N1325-C1335 PolarHBondContact O-N 3.24Å; N1325-C1335 PolarHBondContact O-SG 3.34Å
1326R80.3Confident72.4Confident86 Ų8665.5 Ų65.533%0.32536%0.357SS..EExtended strand (participates in β ladder)trans-123.8149.6169.8-69.6-170.6-179.6-73.7-13.1113.4C1322 P1323 P1324 C1331 V1332 D1333 E1334C1322-R1326 WeakPolarHBondContact CB-O 3.04Å; P1323-R1326 HydrophobicContact CG-CB 4.47Å; P1323-R1326 PolarHBondContact O-N 2.82Å; P1324-R1326 VanDerWaalsContact C-N 3.29Å; P1324-R1326 PolarHBondContact O-N 3.32Å; R1326-C1331 HydrophobicContact CB-CB 4.16Å; R1326-C1331 WeakPolarHBondContact CB-O 3.23Å; R1326-C1331 WeakPolarHBondContact CD-O 3.49Å; R1326-V1332 PolarHBondContact NH1-O 2.94Å; R1326-D1333 CarbonylContact C-O 3.44Å; R1326-D1333 VanDerWaalsContact CA-O 3.28Å; R1326-D1333 WeakPolarHBondContact CA-O 3.35Å; R1326-E1334 IonicContact CZ-OE2 3.98Å; R1326-E1334 VanDerWaalsContact CZ-OE2 3.32Å; R1326-E1334 IonicContact NH1-OE2 3.24Å; R1326-E1334 PolarHBondContact NH1-OE2 2.71Å; R1326-E1334 IonicContact NH2-OE1 2.69Å; R1326-E1334 IonicContact NH2-OE2 2.84Å; R1326-E1334 PolarHBondContact NH2-OE2 3.27Å
1327Y77.6Confident72.8Confident68 Ų6861 Ų6127%0.26733%0.331SS..EExtended strand (participates in β ladder)trans-148.2176.9-176.780-83.1000113.8C1331 V1332 D1333 C1335 S1344 R1345 G1348Y1327-C1331 CarbonylContact O-C 3.39Å; Y1327-C1331 VanDerWaalsContact O-C 3.24Å; Y1327-C1331 WeakPolarHBondContact O-CA 3.2Å; Y1327-V1332 PolarHBondContact O-N 3.19Å; Y1327-D1333 HydrophobicContact CD1-CB 3.51Å; Y1327-D1333 WeakPolarHBondContact CD1-O 3.06Å; Y1327-D1333 HydrophobicContact CD2-CB 4.14Å; Y1327-D1333 HydrophobicContact CE1-CB 3.22Å; Y1327-D1333 HydrophobicContact CE2-CB 3.86Å; Y1327-D1333 HydrophobicContact CG-CB 4Å; Y1327-D1333 VanDerWaalsContact CZ-CB 3.41Å; Y1327-D1333 PolarHBondContact N-O 2.83Å; Y1327-D1333 PolarHBondContact O-N 3.29Å; Y1327-D1333 VanDerWaalsContact O-N 3.15Å; Y1327-C1335 WeakPolarHBondContact CD1-SG 3.32Å; Y1327-S1344 WeakPolarHBondContact CB-O 3.38Å; Y1327-R1345 VanDerWaalsContact CA-O 3.25Å; Y1327-R1345 WeakPolarHBondContact CA-O 3.46Å; Y1327-R1345 WeakPolarHBondContact CB-O 3.48Å; Y1327-G1348 VanDerWaalsContact CD1-CA 3.48Å; Y1327-G1348 VanDerWaalsContact CE2-CA 3.4Å
1328G71Confident72.9Confident7 Ų762.8 Ų62.87%0.07234%0.337CS..SBendtrans88.9-166.2171.800000113A1311 G1312 N1330 C1331 R1345A1311-G1328 WeakPolarHBondContact CA-O 3.41Å; G1312-G1328 PolarHBondContact N-O 3.11Å; G1328-N1330 PolarHBondContact O-N 3.33Å; G1328-C1331 PolarHBondContact O-N 2.89Å; G1328-R1345 PolarHBondContact N-O 2.99Å; G1328-R1345 VanDerWaalsContact N-O 3.14Å
1329V71.7Confident72.5Confident66 Ų6666.5 Ų66.540%0.436%0.357SS..G310 helixtrans-66.7124.2176.2167.10000108.9A1311 C1331 V1332A1311-V1329 HydrophobicContact CB-CG2 4.4Å; V1329-C1331 PolarHBondContact O-N 3.3Å; V1329-C1331 VanDerWaalsContact O-N 3.13Å; V1329-V1332 WeakPolarHBondContact O-CG2 3.4Å
1330N68.3Low72.1Confident51 Ų5165.5 Ų65.527%0.27337%0.368SS..G310 helixtrans54.622.2-174-54.1-57.2000115.1C1309 Y1313 G1328 V1332C1309-N1330 WeakPolarHBondContact CB-OD1 3.42Å; C1309-N1330 PolarHBondContact SG-OD1 3.04Å; Y1313-N1330 WeakPolarHBondContact O-CA 3.32Å; G1328-N1330 PolarHBondContact O-N 3.33Å; N1330-V1332 VanDerWaalsContact C-N 3.28Å; N1330-V1332 HydrophobicContact CB-CG2 4.37Å; N1330-V1332 PolarHBondContact O-N 3.32Å
1331C75.2Confident72Confident5 Ų562.6 Ų62.63%0.03435%0.351CS..G310 helixtrans59.830.8176.8-42.90000114.6M1314 C1322 R1326 Y1327 G1328 V1329M1314-C1331 HydrophobicContact SD-CB 4.13Å; C1322-C1331 WeakPolarHBondContact CA-SG 3.49Å; C1322-C1331 HydrophobicContact CB-CB 3.77Å; C1322-C1331 WeakPolarHBondContact CB-SG 3.18Å; C1322-C1331 WeakPolarHBondContact SG-CB 3.47Å; C1322-C1331 CovalentContact SG-SG 2.02Å; C1322-C1331 PolarHBondContact SG-SG 3.4Å; R1326-C1331 HydrophobicContact CB-CB 4.16Å; R1326-C1331 WeakPolarHBondContact CB-O 3.23Å; R1326-C1331 WeakPolarHBondContact CD-O 3.49Å; Y1327-C1331 CarbonylContact O-C 3.39Å; Y1327-C1331 VanDerWaalsContact O-C 3.24Å; Y1327-C1331 WeakPolarHBondContact O-CA 3.2Å; G1328-C1331 PolarHBondContact O-N 2.89Å; V1329-C1331 PolarHBondContact O-N 3.3Å; V1329-C1331 VanDerWaalsContact O-N 3.13Å
1332V74.9Confident72Confident101 Ų10163.4 Ų63.461%0.61236%0.355SS*.  trans-68.6-42.4-175.7174.80000111.9R1326 Y1327 V1329 N1330R1326-V1332 PolarHBondContact NH1-O 2.94Å; Y1327-V1332 PolarHBondContact O-N 3.19Å; V1329-V1332 WeakPolarHBondContact O-CG2 3.4Å; N1330-V1332 VanDerWaalsContact C-N 3.28Å; N1330-V1332 HydrophobicContact CB-CG2 4.37Å; N1330-V1332 PolarHBondContact O-N 3.32Å
1333D72.3Confident71.9Confident73 Ų7364.1 Ų64.139%0.3936%0.36SS..EExtended strand (participates in β ladder)trans-79.2141.3-169.6-57.5-67.7000112.4R1326 Y1327R1326-D1333 CarbonylContact C-O 3.44Å; R1326-D1333 VanDerWaalsContact CA-O 3.28Å; R1326-D1333 WeakPolarHBondContact CA-O 3.35Å; Y1327-D1333 HydrophobicContact CD1-CB 3.51Å; Y1327-D1333 WeakPolarHBondContact CD1-O 3.06Å; Y1327-D1333 HydrophobicContact CD2-CB 4.14Å; Y1327-D1333 HydrophobicContact CE1-CB 3.22Å; Y1327-D1333 HydrophobicContact CE2-CB 3.86Å; Y1327-D1333 HydrophobicContact CG-CB 4Å; Y1327-D1333 VanDerWaalsContact CZ-CB 3.41Å; Y1327-D1333 PolarHBondContact N-O 2.83Å; Y1327-D1333 PolarHBondContact O-N 3.29Å; Y1327-D1333 VanDerWaalsContact O-N 3.15Å
1334E70.3Confident71.7Confident112 Ų11262.8 Ų62.852%0.52335%0.352SS..EExtended strand (participates in β ladder)trans-114.3119.9-169.3-171.1161.9179.300113.1R1326 H1336R1326-E1334 IonicContact CZ-OE2 3.98Å; R1326-E1334 VanDerWaalsContact CZ-OE2 3.32Å; R1326-E1334 IonicContact NH1-OE2 3.24Å; R1326-E1334 PolarHBondContact NH1-OE2 2.71Å; R1326-E1334 IonicContact NH2-OE1 2.69Å; R1326-E1334 IonicContact NH2-OE2 2.84Å; R1326-E1334 PolarHBondContact NH2-OE2 3.27Å; E1334-H1336 PolarHBondContact O-N 3.39Å; E1334-H1336 PolarHBondContact O-ND1 3.4Å; E1334-H1336 VanDerWaalsContact O-ND1 3.13Å
1335C70.8Confident71.6Confident13 Ų1363.4 Ų63.49%0.08834%0.338CS..  trans-83.7109.5-169.4-42.70000112.5N1325 Y1327 C1337 C1343N1325-C1335 PolarHBondContact O-N 3.24Å; N1325-C1335 PolarHBondContact O-SG 3.34Å; Y1327-C1335 WeakPolarHBondContact CD1-SG 3.32Å; C1335-C1337 PolarHBondContact O-N 3.3Å; C1335-C1343 HydrophobicContact CB-CB 3.49Å; C1335-C1343 VanDerWaalsContact CB-CB 3.49Å; C1335-C1343 WeakPolarHBondContact CB-SG 3.47Å; C1335-C1343 WeakPolarHBondContact SG-CB 3.43Å; C1335-C1343 CovalentContact SG-SG 2.02Å; C1335-C1343 PolarHBondContact SG-SG 3.34Å
1336H75.3Confident71.4Confident133 Ų13363 Ų6362%0.61634%0.339SS*.  trans-81.957.9173.8-70.665.8000111.6E1334 Q1360E1334-H1336 PolarHBondContact O-N 3.39Å; E1334-H1336 PolarHBondContact O-ND1 3.4Å; E1334-H1336 VanDerWaalsContact O-ND1 3.13Å; H1336-Q1360 WeakPolarHBondContact O-CG 3.42Å
1337C75.3Confident71.2Confident27 Ų2763 Ų6318%0.18235%0.349CS..  trans-82.3127.3178.7-570000111.1C1335 A1341 C1350C1335-C1337 PolarHBondContact O-N 3.3Å; C1337-A1341 HydrophobicContact CB-CB 4.12Å; C1337-C1350 WeakPolarHBondContact CA-SG 3.06Å; C1337-C1350 HydrophobicContact CB-CB 3.88Å; C1337-C1350 WeakPolarHBondContact CB-SG 3.46Å; C1337-C1350 WeakPolarHBondContact SG-CB 3.31Å; C1337-C1350 CovalentContact SG-SG 2.04Å; C1337-C1350 PolarHBondContact SG-SG 2.88Å
1338Q70.5Confident70.8Confident96 Ų9660.4 Ų60.445%0.44934%0.343SS..  trans-91.7172.2177.1-61.5-172.9-7.600111.5G1340 A1341 Q1360 Q1362Q1338-G1340 PolarHBondContact O-N 3.28Å; Q1338-A1341 WeakPolarHBondContact O-CB 3.3Å; Q1338-A1341 PolarHBondContact O-N 3.03Å; Q1338-Q1360 WeakPolarHBondContact CB-O 3.3Å; Q1338-Q1360 PolarHBondContact N-O 3.38Å; Q1338-Q1362 VanDerWaalsContact OE1-CB 3.26Å
1339N63.5Low70.8Confident79 Ų7966.8 Ų66.842%0.42237%0.371SS..THydrogen-bonded Turntrans54.829.3170.7-57.9-42.1000115.8A1341 Y1356 C1361N1339-A1341 VanDerWaalsContact C-N 3.3Å; N1339-A1341 PolarHBondContact O-N 2.87Å; N1339-Y1356 HydrophobicContact CB-CD1 3.86Å; N1339-Y1356 HydrophobicContact CB-CD2 4.42Å; N1339-Y1356 HydrophobicContact CB-CE1 3.75Å; N1339-Y1356 HydrophobicContact CB-CE2 4.33Å; N1339-Y1356 HydrophobicContact CB-CG 4.2Å; N1339-C1361 PolarHBondContact ND2-O 2.98Å
1340G63.3Low71.1Confident58 Ų5864.4 Ų64.460%0.59836%0.357SS*.THydrogen-bonded Turntrans73.516.1176.900000114.9Q1338 Q1353Q1338-G1340 PolarHBondContact O-N 3.28Å; G1340-Q1353 WeakPolarHBondContact O-CG 3.4Å; G1340-Q1353 PolarHBondContact O-NE2 2.93Å
1341A69.3Low71Confident7 Ų768.1 Ų68.16%0.05837%0.374CS..PPolyproline II helixtrans-66141.9172.800000111.9C1337 Q1338 N1339 C1350 M1351 C1361C1337-A1341 HydrophobicContact CB-CB 4.12Å; Q1338-A1341 WeakPolarHBondContact O-CB 3.3Å; Q1338-A1341 PolarHBondContact O-N 3.03Å; N1339-A1341 VanDerWaalsContact C-N 3.3Å; N1339-A1341 PolarHBondContact O-N 2.87Å; A1341-C1350 HydrophobicContact CB-CB 4.4Å; A1341-M1351 WeakPolarHBondContact CA-O 3.2Å; A1341-M1351 WeakPolarHBondContact CB-O 3.4Å; A1341-C1361 HydrophobicContact CB-CB 3.75Å; A1341-C1361 WeakPolarHBondContact CB-SG 3.2Å
1342T67.3Low71Confident82 Ų8268.8 Ų68.850%0.50338%0.378SS..EExtended strand (participates in β ladder)trans-96.6145-179.149.50000111M1351T1342-M1351 PolarHBondContact N-O 3.26Å; T1342-M1351 WeakPolarHBondContact O-CA 3.49Å; T1342-M1351 WeakPolarHBondContact O-CB 3.36Å; T1342-M1351 PolarHBondContact O-N 3.48Å
1343C76.2Confident71Confident20 Ų2067.9 Ų67.914%0.13537%0.368CS..EExtended strand (participates in β ladder)trans-90.5137.2-174.9-164.20000113.4C1335 R1345 G1348C1335-C1343 HydrophobicContact CB-CB 3.49Å; C1335-C1343 VanDerWaalsContact CB-CB 3.49Å; C1335-C1343 WeakPolarHBondContact CB-SG 3.47Å; C1335-C1343 WeakPolarHBondContact SG-CB 3.43Å; C1335-C1343 CovalentContact SG-SG 2.02Å; C1335-C1343 PolarHBondContact SG-SG 3.34Å; C1343-R1345 PolarHBondContact O-N 3.08Å; C1343-G1348 PolarHBondContact SG-O 2.8Å
1344S70.3Confident71.3Confident28 Ų2866.8 Ų66.820%0.19637%0.365CS..  trans-65111166.8176.10000110.5Y1327 T1346 T1347 G1348 Q1349Y1327-S1344 WeakPolarHBondContact CB-O 3.38Å; S1344-T1346 PolarHBondContact O-N 3.08Å; S1344-T1346 VanDerWaalsContact O-N 3.17Å; S1344-T1346 PolarHBondContact OG-OG1 3.34Å; S1344-T1347 VanDerWaalsContact CB-OG1 3.28Å; S1344-T1347 WeakPolarHBondContact CB-OG1 3.5Å; S1344-T1347 PolarHBondContact O-N 3.06Å; S1344-T1347 PolarHBondContact OG-N 3.01Å; S1344-T1347 PolarHBondContact OG-OG1 3.04Å; S1344-G1348 WeakPolarHBondContact O-CA 3.05Å; S1344-G1348 PolarHBondContact O-N 3.14Å; S1344-Q1349 VanDerWaalsContact CB-O 3.27Å; S1344-Q1349 WeakPolarHBondContact CB-O 3.23Å; S1344-Q1349 PolarHBondContact N-O 3.39Å
1345R71.5Confident71.4Confident133 Ų13361.5 Ų61.550%0.50234%0.34SS..THydrogen-bonded Turntrans-60.2-26.6-177.2-68.6176.2-77.1176.3-2113.6G1312 P1321 C1322 Y1327 G1328 C1343G1312-R1345 VanDerWaalsContact CA-O 3.26Å; G1312-R1345 WeakPolarHBondContact CA-O 3.07Å; G1312-R1345 PolarHBondContact N-O 3.22Å; P1321-R1345 VanDerWaalsContact CB-NH1 3.31Å; C1322-R1345 HydrophobicContact CB-CB 4.08Å; C1322-R1345 HydrophobicContact CB-CG 3.93Å; C1322-R1345 VanDerWaalsContact O-CD 3.25Å; C1322-R1345 WeakPolarHBondContact O-CD 3.24Å; Y1327-R1345 VanDerWaalsContact CA-O 3.25Å; Y1327-R1345 WeakPolarHBondContact CA-O 3.46Å; Y1327-R1345 WeakPolarHBondContact CB-O 3.48Å; G1328-R1345 PolarHBondContact N-O 2.99Å; G1328-R1345 VanDerWaalsContact N-O 3.14Å; C1343-R1345 PolarHBondContact O-N 3.08Å
1346T65.3Low71.9Confident78 Ų7864.4 Ų64.448%0.47935%0.35SS..THydrogen-bonded Turntrans-89.4-38.3178.547.60000113.3S1344S1344-T1346 PolarHBondContact O-N 3.08Å; S1344-T1346 VanDerWaalsContact O-N 3.17Å; S1344-T1346 PolarHBondContact OG-OG1 3.34Å
1347T74.4Confident72.1Confident85 Ų8560 Ų6052%0.52133%0.333SS..THydrogen-bonded Turntrans-118.9-6.2-167.560.50000115.8S1344 Q1349S1344-T1347 VanDerWaalsContact CB-OG1 3.28Å; S1344-T1347 WeakPolarHBondContact CB-OG1 3.5Å; S1344-T1347 PolarHBondContact O-N 3.06Å; S1344-T1347 PolarHBondContact OG-N 3.01Å; S1344-T1347 PolarHBondContact OG-OG1 3.04Å; T1347-Q1349 PolarHBondContact O-N 3.44Å
1348G70.6Confident72.1Confident14 Ų1460 Ų6014%0.14434%0.337CS..  trans73.5-7179.700000115.5Y1327 C1343 S1344 C1350Y1327-G1348 VanDerWaalsContact CD1-CA 3.48Å; Y1327-G1348 VanDerWaalsContact CE2-CA 3.4Å; C1343-G1348 PolarHBondContact SG-O 2.8Å; S1344-G1348 WeakPolarHBondContact O-CA 3.05Å; S1344-G1348 PolarHBondContact O-N 3.14Å; G1348-C1350 PolarHBondContact O-N 3.06Å
1349Q71.4Confident72.2Confident142 Ų14262.8 Ų62.866%0.66435%0.353SS*.  trans-63.5122.3177.5-170.9173.24.600110.1S1344 T1347 M1351S1344-Q1349 VanDerWaalsContact CB-O 3.27Å; S1344-Q1349 WeakPolarHBondContact CB-O 3.23Å; S1344-Q1349 PolarHBondContact N-O 3.39Å; T1347-Q1349 PolarHBondContact O-N 3.44Å; Q1349-M1351 PolarHBondContact O-N 2.79Å
1350C77.6Confident72.7Confident15 Ų1563 Ų6310%0.10135%0.352CS..EExtended strand (participates in β ladder)trans-67.3116.7173.2-61.50000109.6C1337 A1341 G1348 C1352 C1361C1337-C1350 WeakPolarHBondContact CA-SG 3.06Å; C1337-C1350 HydrophobicContact CB-CB 3.88Å; C1337-C1350 WeakPolarHBondContact CB-SG 3.46Å; C1337-C1350 WeakPolarHBondContact SG-CB 3.31Å; C1337-C1350 CovalentContact SG-SG 2.04Å; C1337-C1350 PolarHBondContact SG-SG 2.88Å; A1341-C1350 HydrophobicContact CB-CB 4.4Å; G1348-C1350 PolarHBondContact O-N 3.06Å; C1350-C1352 PolarHBondContact O-N 3.12Å; C1350-C1352 VanDerWaalsContact O-N 3.16Å; C1350-C1361 VanDerWaalsContact CB-SG 3.52Å
1351M65.9Low73.4Confident129 Ų12960.2 Ų60.264%0.63532%0.323SS*.EExtended strand (participates in β ladder)trans-76.297.5166.9-66.2-15572.200108.6A1341 T1342 Q1349 Q1353A1341-M1351 WeakPolarHBondContact CA-O 3.2Å; A1341-M1351 WeakPolarHBondContact CB-O 3.4Å; T1342-M1351 PolarHBondContact N-O 3.26Å; T1342-M1351 WeakPolarHBondContact O-CA 3.49Å; T1342-M1351 WeakPolarHBondContact O-CB 3.36Å; T1342-M1351 PolarHBondContact O-N 3.48Å; Q1349-M1351 PolarHBondContact O-N 2.79Å; M1351-Q1353 PolarHBondContact O-N 2.03Å
1352C75.4Confident73.6Confident19 Ų1963.3 Ų63.313%0.12834%0.337CS..PPolyproline II helixtrans-63133.1179.8-550000111.4C1350 Y1356 C1361C1350-C1352 PolarHBondContact O-N 3.12Å; C1350-C1352 VanDerWaalsContact O-N 3.16Å; C1352-Y1356 VanDerWaalsContact CB-O 3.24Å; C1352-Y1356 WeakPolarHBondContact CB-O 3.45Å; C1352-C1361 WeakPolarHBondContact CA-SG 3.46Å; C1352-C1361 HydrophobicContact CB-CB 3.76Å; C1352-C1361 WeakPolarHBondContact CB-SG 3.14Å; C1352-C1361 PolarHBondContact N-SG 3.45Å; C1352-C1361 VanDerWaalsContact SG-CA 3.5Å; C1352-C1361 WeakPolarHBondContact SG-CB 3.01Å; C1352-C1361 CovalentContact SG-SG 2.04Å; C1352-C1361 PolarHBondContact SG-SG 3.04Å
1353Q74.5Confident74.1Confident83 Ų8363.5 Ų63.539%0.38834%0.335SS..PPolyproline II helixtrans-56.6149.9166.4-60.6-63.3-11.900109.4G1340 M1351 G1355 Y1356G1340-Q1353 WeakPolarHBondContact O-CG 3.4Å; G1340-Q1353 PolarHBondContact O-NE2 2.93Å; M1351-Q1353 PolarHBondContact O-N 2.03Å; Q1353-G1355 PolarHBondContact O-N 3.33Å; Q1353-Y1356 HydrophobicContact CB-CD2 4.32Å; Q1353-Y1356 PolarHBondContact O-N 3.01Å; Q1353-Y1356 VanDerWaalsContact O-N 3.14Å
1354P77.8Confident74.2Confident50 Ų5066.7 Ų66.733%0.32535%0.353SS..THydrogen-bonded Turntrans-53.7133.1178.6-24.433.7000111.8A1372 V1389P1354-A1372 HydrophobicContact CG-CB 4.45Å; P1354-V1389 HydrophobicContact CB-CG1 3.98Å; P1354-V1389 WeakPolarHBondContact CB-O 3.35Å
1355G74.2Confident74.7Confident1 Ų166.1 Ų66.11%0.0135%0.349CS..THydrogen-bonded Turntrans98.6-6.5-174.100000116Q1353 C1365 G1371 P1388Q1353-G1355 PolarHBondContact O-N 3.33Å; G1355-C1365 VanDerWaalsContact CA-SG 3.56Å; G1355-C1365 PolarHBondContact O-N 3.27Å; G1355-C1365 PolarHBondContact O-SG 2.83Å; G1355-G1371 PolarHBondContact N-O 3.11Å; G1355-P1388 VanDerWaalsContact CA-C 3.43Å; G1355-P1388 WeakPolarHBondContact CA-O 3.06Å; G1355-P1388 PolarHBondContact N-O 2.86Å
1356Y80.9Confident74.9Confident73 Ų7363.3 Ų63.329%0.28635%0.348SS..EExtended strand (participates in β ladder)trans-121.9152.5178.4-60.5-88.2000113N1339 C1352 Q1353 N1363 V1364 G1373N1339-Y1356 HydrophobicContact CB-CD1 3.86Å; N1339-Y1356 HydrophobicContact CB-CD2 4.42Å; N1339-Y1356 HydrophobicContact CB-CE1 3.75Å; N1339-Y1356 HydrophobicContact CB-CE2 4.33Å; N1339-Y1356 HydrophobicContact CB-CG 4.2Å; C1352-Y1356 VanDerWaalsContact CB-O 3.24Å; C1352-Y1356 WeakPolarHBondContact CB-O 3.45Å; Q1353-Y1356 HydrophobicContact CB-CD2 4.32Å; Q1353-Y1356 PolarHBondContact O-N 3.01Å; Q1353-Y1356 VanDerWaalsContact O-N 3.14Å; Y1356-N1363 CarbonylContact C-O 3.52Å; Y1356-N1363 WeakPolarHBondContact CA-O 3.16Å; Y1356-V1364 HydrophobicContact CD1-CG2 4.44Å; Y1356-V1364 HydrophobicContact CE1-CG2 4.13Å; Y1356-G1373 WeakPolarHBondContact O-CA 3.48Å; Y1356-G1373 PolarHBondContact O-N 2.02Å
1357T79.2Confident75.1Confident42 Ų4268.1 Ų68.126%0.25837%0.365SS..EExtended strand (participates in β ladder)trans-153.4-179.2179.2-167.70000111.3C1361 Q1362 N1363 C1374T1357-C1361 CarbonylContact O-C 3.56Å; T1357-C1361 WeakPolarHBondContact O-CA 3.35Å; T1357-Q1362 PolarHBondContact O-N 3.11Å; T1357-N1363 HydrophobicContact CG2-CB 4.19Å; T1357-N1363 PolarHBondContact N-O 3.11Å; T1357-N1363 WeakPolarHBondContact O-CB 3.25Å; T1357-N1363 PolarHBondContact O-N 3.44Å; T1357-C1374 VanDerWaalsContact CB-SG 3.57Å
1358G75.3Confident74.7Confident27 Ų2768.6 Ų68.628%0.27836%0.364SS..SBendtrans87.4162.6-168.600000112.7Q1360 C1361G1358-Q1360 PolarHBondContact O-N 2.04Å; G1358-Q1360 VanDerWaalsContact O-N 3.15Å; G1358-C1361 PolarHBondContact O-N 2.02Å
1359I72.9Confident75.4Confident154 Ų15473.3 Ų73.379%0.7938%0.378SS*.THydrogen-bonded Turntrans-59.5-32-167.8-46.7175.8000112.6
1360Q73.6Confident75.9Confident82 Ų8269.6 Ų69.638%0.38336%0.358SS..THydrogen-bonded Turntrans-11213.4178.6-68.3176.8-30.500112.2H1336 Q1338 G1358 Q1362H1336-Q1360 WeakPolarHBondContact O-CG 3.42Å; Q1338-Q1360 WeakPolarHBondContact CB-O 3.3Å; Q1338-Q1360 PolarHBondContact N-O 3.38Å; G1358-Q1360 PolarHBondContact O-N 2.04Å; G1358-Q1360 VanDerWaalsContact O-N 3.15Å; Q1360-Q1362 PolarHBondContact O-N 3.46Å
1361C77Confident75.9Confident0 Ų069.3 Ų69.30%036%0.358CS..SBendtrans58.628-173.1-49.70000114N1339 A1341 C1350 C1352 T1357 G1358N1339-C1361 PolarHBondContact ND2-O 2.98Å; A1341-C1361 HydrophobicContact CB-CB 3.75Å; A1341-C1361 WeakPolarHBondContact CB-SG 3.2Å; C1350-C1361 VanDerWaalsContact CB-SG 3.52Å; C1352-C1361 WeakPolarHBondContact CA-SG 3.46Å; C1352-C1361 HydrophobicContact CB-CB 3.76Å; C1352-C1361 WeakPolarHBondContact CB-SG 3.14Å; C1352-C1361 PolarHBondContact N-SG 3.45Å; C1352-C1361 VanDerWaalsContact SG-CA 3.5Å; C1352-C1361 WeakPolarHBondContact SG-CB 3.01Å; C1352-C1361 CovalentContact SG-SG 2.04Å; C1352-C1361 PolarHBondContact SG-SG 3.04Å; T1357-C1361 CarbonylContact O-C 3.56Å; T1357-C1361 WeakPolarHBondContact O-CA 3.35Å; G1358-C1361 PolarHBondContact O-N 2.02Å
1362Q74.8Confident76.2Confident73 Ų7366.2 Ų66.234%0.34135%0.352SS..  trans-78.2-20.4-175.775.4-82.126.800113.7Q1338 T1357 Q1360Q1338-Q1362 VanDerWaalsContact OE1-CB 3.26Å; T1357-Q1362 PolarHBondContact O-N 3.11Å; Q1360-Q1362 PolarHBondContact O-N 3.46Å
1363N77.1Confident76Confident86 Ų8667.1 Ų67.146%0.4637%0.365SS..EExtended strand (participates in β ladder)trans-98.8136.6-178.8-61.3-29.8000110.4Y1356 T1357Y1356-N1363 CarbonylContact C-O 3.52Å; Y1356-N1363 WeakPolarHBondContact CA-O 3.16Å; T1357-N1363 HydrophobicContact CG2-CB 4.19Å; T1357-N1363 PolarHBondContact N-O 3.11Å; T1357-N1363 WeakPolarHBondContact O-CB 3.25Å; T1357-N1363 PolarHBondContact O-N 3.44Å
1364V78.1Confident76.1Confident87 Ų8763.5 Ų63.553%0.52735%0.349SS..EExtended strand (participates in β ladder)trans-70.1154.5163.2-177.60000108.9Y1356 P1388Y1356-V1364 HydrophobicContact CD1-CG2 4.44Å; Y1356-V1364 HydrophobicContact CE1-CG2 4.13Å; V1364-P1388 HydrophobicContact CG1-CB 4.3Å; V1364-P1388 HydrophobicContact CG1-CG 3.98Å
1365C81.2Confident76.2Confident15 Ų1564.4 Ų64.410%0.10136%0.357CS..PPolyproline II helixtrans-53.6136.4176.2-66.90000112.7G1355 R1369 C1374 P1388G1355-C1365 VanDerWaalsContact CA-SG 3.56Å; G1355-C1365 PolarHBondContact O-N 3.27Å; G1355-C1365 PolarHBondContact O-SG 2.83Å; C1365-R1369 WeakPolarHBondContact CB-O 3.47Å; C1365-C1374 WeakPolarHBondContact CA-SG 3.43Å; C1365-C1374 HydrophobicContact CB-CB 3.8Å; C1365-C1374 WeakPolarHBondContact CB-SG 3.36Å; C1365-C1374 WeakPolarHBondContact SG-CB 3.32Å; C1365-C1374 CovalentContact SG-SG 2.02Å; C1365-C1374 PolarHBondContact SG-SG 2.95Å; C1365-P1388 HydrophobicContact CB-CB 4.05Å
1366P74.9Confident76.4Confident74 Ų7468.8 Ų68.848%0.48138%0.377SS..PPolyproline II helixtrans-66.1155.6170.530.2-35.3000110.6R1369P1366-R1369 PolarHBondContact O-N 2.97Å
1367E70.3Confident76.2Confident179 Ų17973.1 Ų73.184%0.83640%0.397SS*.THydrogen-bonded Turntrans-53141.4-173.4-62.7-168.8153.100113.3R1369E1367-R1369 VanDerWaalsContact C-N 3.34Å
1368N66.8Low76.2Confident96 Ų9671.9 Ų71.951%0.51339%0.39SS..THydrogen-bonded Turntrans70.216.6-177.3-49.2-83.9000116C1378N1368-C1378 PolarHBondContact O-N 3.41Å; N1368-C1378 PolarHBondContact O-SG 3.21Å
1369R84Confident76.6Confident112 Ų11280.3 Ų80.342%0.42341%0.413SS..EExtended strand (participates in β ladder)trans-127.9151.4170.2-70179.6161.5-76.9-2.3113.5C1365 P1366 E1367 C1374 S1375 E1376 C1378C1365-R1369 WeakPolarHBondContact CB-O 3.47Å; P1366-R1369 PolarHBondContact O-N 2.97Å; E1367-R1369 VanDerWaalsContact C-N 3.34Å; R1369-C1374 HydrophobicContact CB-CB 4.02Å; R1369-C1374 WeakPolarHBondContact CD-O 3.01Å; R1369-C1374 PolarHBondContact NH1-O 3.38Å; R1369-S1375 PolarHBondContact NH1-O 2.82Å; R1369-E1376 CarbonylContact C-O 3.58Å; R1369-E1376 WeakPolarHBondContact CA-O 3.36Å; R1369-C1378 PolarHBondContact N-SG 3.38Å
1370Y83.4Confident76.9Confident64 Ų6474 Ų7425%0.25138%0.383SS..EExtended strand (participates in β ladder)trans-148.5174-179.577.7-89.1000113.2C1374 S1375 E1376 P1388 D1390Y1370-C1374 CarbonylContact O-C 3.52Å; Y1370-C1374 VanDerWaalsContact O-CA 3.3Å; Y1370-C1374 WeakPolarHBondContact O-CA 3.36Å; Y1370-S1375 PolarHBondContact O-N 3.11Å; Y1370-E1376 HydrophobicContact CD1-CB 3.64Å; Y1370-E1376 HydrophobicContact CD2-CB 3.98Å; Y1370-E1376 HydrophobicContact CD2-CG 4.46Å; Y1370-E1376 HydrophobicContact CE1-CB 3.4Å; Y1370-E1376 HydrophobicContact CE1-CG 4.46Å; Y1370-E1376 HydrophobicContact CE2-CB 3.75Å; Y1370-E1376 HydrophobicContact CE2-CG 4.05Å; Y1370-E1376 HydrophobicContact CG-CB 3.94Å; Y1370-E1376 VanDerWaalsContact CZ-CB 3.47Å; Y1370-E1376 PolarHBondContact N-O 2.85Å; Y1370-E1376 PolarHBondContact O-N 3.33Å; Y1370-E1376 VanDerWaalsContact O-N 3.09Å; Y1370-P1388 CarbonylContact C-O 3.31Å; Y1370-P1388 VanDerWaalsContact CA-O 3.23Å; Y1370-P1388 WeakPolarHBondContact CA-O 2.98Å; Y1370-P1388 WeakPolarHBondContact CB-O 3.33Å; Y1370-D1390 VanDerWaalsContact CE2-O 3.31Å; Y1370-D1390 WeakPolarHBondContact CE2-O 3.24Å
1371G76.1Confident77.1Confident9 Ų976.2 Ų76.29%0.09339%0.391CS..SBendtrans91.3-175.4175.600000113.8G1355 G1373 C1374 P1388G1355-G1371 PolarHBondContact N-O 3.11Å; G1371-G1373 PolarHBondContact O-N 2.99Å; G1371-C1374 PolarHBondContact O-N 3.43Å; G1371-C1374 VanDerWaalsContact O-N 3.11Å; G1371-P1388 PolarHBondContact N-O 2.84Å
1372A72.2Confident76.9Confident64 Ų6479.8 Ų79.853%0.52941%0.41SS..G310 helixtrans-65.5119178.600000110.3P1354 C1374P1354-A1372 HydrophobicContact CG-CB 4.45Å; A1372-C1374 PolarHBondContact O-N 3.38Å
1373G71.5Confident76.5Confident39 Ų3979.5 Ų79.540%0.40243%0.427SS..G310 helixtrans697.1-174.400000115Y1356 G1371Y1356-G1373 WeakPolarHBondContact O-CA 3.48Å; Y1356-G1373 PolarHBondContact O-N 2.02Å; G1371-G1373 PolarHBondContact O-N 2.99Å
1374C77.3Confident76.4Confident6 Ų675.8 Ų75.84%0.04141%0.409CS..G310 helixtrans65.433.6178.3-41.10000114.8T1357 C1365 R1369 Y1370 G1371 A1372T1357-C1374 VanDerWaalsContact CB-SG 3.57Å; C1365-C1374 WeakPolarHBondContact CA-SG 3.43Å; C1365-C1374 HydrophobicContact CB-CB 3.8Å; C1365-C1374 WeakPolarHBondContact CB-SG 3.36Å; C1365-C1374 WeakPolarHBondContact SG-CB 3.32Å; C1365-C1374 CovalentContact SG-SG 2.02Å; C1365-C1374 PolarHBondContact SG-SG 2.95Å; R1369-C1374 HydrophobicContact CB-CB 4.02Å; R1369-C1374 WeakPolarHBondContact CD-O 3.01Å; R1369-C1374 PolarHBondContact NH1-O 3.38Å; Y1370-C1374 CarbonylContact O-C 3.52Å; Y1370-C1374 VanDerWaalsContact O-CA 3.3Å; Y1370-C1374 WeakPolarHBondContact O-CA 3.36Å; G1371-C1374 PolarHBondContact O-N 3.43Å; G1371-C1374 VanDerWaalsContact O-N 3.11Å; A1372-C1374 PolarHBondContact O-N 3.38Å
1375S78.9Confident76.3Confident70 Ų7078.7 Ų78.749%0.4941%0.412SS..  trans-61.8-43.2178.7570000112.7R1369 Y1370R1369-S1375 PolarHBondContact NH1-O 2.82Å; Y1370-S1375 PolarHBondContact O-N 3.11Å
1376E78.6Confident76.2Confident92 Ų9278.8 Ų78.843%0.4341%0.412SS..EExtended strand (participates in β ladder)trans-79.6144.4-168.8-56-4311500112.2R1369 Y1370R1369-E1376 CarbonylContact C-O 3.58Å; R1369-E1376 WeakPolarHBondContact CA-O 3.36Å; Y1370-E1376 HydrophobicContact CD1-CB 3.64Å; Y1370-E1376 HydrophobicContact CD2-CB 3.98Å; Y1370-E1376 HydrophobicContact CD2-CG 4.46Å; Y1370-E1376 HydrophobicContact CE1-CB 3.4Å; Y1370-E1376 HydrophobicContact CE1-CG 4.46Å; Y1370-E1376 HydrophobicContact CE2-CB 3.75Å; Y1370-E1376 HydrophobicContact CE2-CG 4.05Å; Y1370-E1376 HydrophobicContact CG-CB 3.94Å; Y1370-E1376 VanDerWaalsContact CZ-CB 3.47Å; Y1370-E1376 PolarHBondContact N-O 2.85Å; Y1370-E1376 PolarHBondContact O-N 3.33Å; Y1370-E1376 VanDerWaalsContact O-N 3.09Å
1377K76.7Confident76.3Confident164 Ų16477.3 Ų77.371%0.71340%0.4SS*.EExtended strand (participates in β ladder)trans-100123.8-179.9-170.6177.8-179-179.70110.1
1378C80.4Confident76.6Confident16 Ų1669.7 Ų69.711%0.10837%0.366CS..PPolyproline II helixtrans-60.6142.9-179-60.90000112.1N1368 R1369 C1386N1368-C1378 PolarHBondContact O-N 3.41Å; N1368-C1378 PolarHBondContact O-SG 3.21Å; R1369-C1378 PolarHBondContact N-SG 3.38Å; C1378-C1386 HydrophobicContact CB-CB 3.63Å; C1378-C1386 WeakPolarHBondContact CB-SG 3.25Å; C1378-C1386 WeakPolarHBondContact SG-CB 2.99Å; C1378-C1386 CovalentContact SG-SG 2.02Å; C1378-C1386 PolarHBondContact SG-SG 3.23Å
1379R82.5Confident77.2Confident204 Ų20468.5 Ų68.577%0.7736%0.362SS*.  trans-96.22.7177.9-74.9-179.3163.9-174.6-4.4114.1K1381 T1403R1379-K1381 PolarHBondContact O-N 3.07Å; R1379-T1403 HydrophobicContact CB-CG2 3.82Å
1380C80.5Confident77.1Confident22 Ų2267 Ų6715%0.14936%0.362CS..  trans-65.3129-172.2-450000112.1G1384 C1393C1380-G1384 WeakPolarHBondContact CB-O 2.95Å; C1380-C1393 WeakPolarHBondContact CA-SG 3.03Å; C1380-C1393 HydrophobicContact CB-CB 3.75Å; C1380-C1393 WeakPolarHBondContact CB-SG 3.5Å; C1380-C1393 PolarHBondContact N-SG 3.32Å; C1380-C1393 VanDerWaalsContact N-SG 3.43Å; C1380-C1393 VanDerWaalsContact SG-CA 3.53Å; C1380-C1393 WeakPolarHBondContact SG-CB 3.49Å; C1380-C1393 CovalentContact SG-SG 2.04Å; C1380-C1393 PolarHBondContact SG-SG 3.33Å
1381K77.5Confident76.9Confident129 Ų12964.4 Ų64.456%0.56136%0.356SS*.  trans-102.8173.9172.6-66.2-169.2178.3-178.30110.7R1379 G1383 G1384 T1403 A1405R1379-K1381 PolarHBondContact O-N 3.07Å; K1381-G1383 PolarHBondContact O-N 3.27Å; K1381-G1384 PolarHBondContact O-N 2.87Å; K1381-T1403 PolarHBondContact N-O 3.03Å; K1381-A1405 HydrophobicContact CD-CB 4.13Å
1382N72Confident77.1Confident75 Ų7567.9 Ų67.940%0.40138%0.375SS..THydrogen-bonded Turntrans55.929.2170.4-55.6-34.9000114.8G1384 T1396 W1399 C1404N1382-G1384 VanDerWaalsContact C-N 3.3Å; N1382-G1384 PolarHBondContact O-N 3.49Å; N1382-T1396 PolarHBondContact O-OG1 2.88Å; N1382-W1399 HydrophobicContact CB-CD2 3.88Å; N1382-W1399 HydrophobicContact CB-CG 3.9Å; N1382-W1399 HydrophobicContact CB-CZ2 4.49Å; N1382-W1399 VanDerWaalsContact ND2-CD2 3.3Å; N1382-W1399 VanDerWaalsContact ND2-CZ3 3.32Å; N1382-W1399 WeakPolarHBondContact ND2-CZ3 3.23Å; N1382-C1404 PolarHBondContact ND2-O 2.83Å
1383G67.4Low77.5Confident66 Ų6665.7 Ų65.768%0.6836%0.356SS*.THydrogen-bonded Turntrans75.311.8-178.400000114.9K1381 Y1385 T1396K1381-G1383 PolarHBondContact O-N 3.27Å; G1383-Y1385 PolarHBondContact O-N 3.11Å; G1383-T1396 VanDerWaalsContact O-CG2 3.27Å; G1383-T1396 WeakPolarHBondContact O-CG2 2.98Å
1384G73.9Confident77.9Confident9 Ų971.3 Ų71.39%0.09337%0.369CS..PPolyproline II helixtrans-56.9126.6177.100000111.9C1380 K1381 N1382 C1386 K1394C1380-G1384 WeakPolarHBondContact CB-O 2.95Å; K1381-G1384 PolarHBondContact O-N 2.87Å; N1382-G1384 VanDerWaalsContact C-N 3.3Å; N1382-G1384 PolarHBondContact O-N 3.49Å; G1384-C1386 PolarHBondContact O-N 3.26Å; G1384-K1394 CarbonylContact C-O 3.53Å
1385Y75.2Confident78.1Confident148 Ų14871.4 Ų71.458%0.5837%0.37SS*.EExtended strand (participates in β ladder)trans-70.9120.7-178.8173.4-88000110.1G1383 K1394G1383-Y1385 PolarHBondContact O-N 3.11Å; Y1385-K1394 HydrophobicContact CD1-CB 4.34Å; Y1385-K1394 PolarHBondContact N-O 3.01Å; Y1385-K1394 PolarHBondContact O-N 2.71Å
1386C81Confident78Confident16 Ų1670.4 Ų70.411%0.10836%0.361CS..EExtended strand (participates in β ladder)trans-81.4129177.1-1700000110.8C1378 G1384 P1388C1378-C1386 HydrophobicContact CB-CB 3.63Å; C1378-C1386 WeakPolarHBondContact CB-SG 3.25Å; C1378-C1386 WeakPolarHBondContact SG-CB 2.99Å; C1378-C1386 CovalentContact SG-SG 2.02Å; C1378-C1386 PolarHBondContact SG-SG 3.23Å; G1384-C1386 PolarHBondContact O-N 3.26Å; C1386-P1388 WeakPolarHBondContact O-CD 3.18Å
1387N76.2Confident78.1Confident44 Ų4470.5 Ų70.524%0.23536%0.364CS..PPolyproline II helixtrans-68121169.7-178.75.7000110V1389 D1390 G1391 T1392N1387-V1389 PolarHBondContact O-N 2.84Å; N1387-V1389 VanDerWaalsContact O-N 3.13Å; N1387-V1389 PolarHBondContact OD1-N 3.22Å; N1387-V1389 VanDerWaalsContact OD1-N 3.15Å; N1387-D1390 VanDerWaalsContact CB-OD1 3.3Å; N1387-D1390 WeakPolarHBondContact CB-OD1 3.32Å; N1387-D1390 PolarHBondContact ND2-OD1 3.08Å; N1387-D1390 PolarHBondContact ND2-OD2 2.86Å; N1387-G1391 WeakPolarHBondContact O-CA 3.26Å; N1387-G1391 PolarHBondContact O-N 2.87Å; N1387-T1392 WeakPolarHBondContact CB-OG1 3.43Å; N1387-T1392 PolarHBondContact N-O 3.25Å
1388P75.8Confident78.1Confident18 Ų1862.7 Ų62.712%0.11733%0.33CS..THydrogen-bonded Turntrans-55.9-29.7177.6-28.937.7000114.2G1355 V1364 C1365 Y1370 G1371 C1386G1355-P1388 VanDerWaalsContact CA-C 3.43Å; G1355-P1388 WeakPolarHBondContact CA-O 3.06Å; G1355-P1388 PolarHBondContact N-O 2.86Å; V1364-P1388 HydrophobicContact CG1-CB 4.3Å; V1364-P1388 HydrophobicContact CG1-CG 3.98Å; C1365-P1388 HydrophobicContact CB-CB 4.05Å; Y1370-P1388 CarbonylContact C-O 3.31Å; Y1370-P1388 VanDerWaalsContact CA-O 3.23Å; Y1370-P1388 WeakPolarHBondContact CA-O 2.98Å; Y1370-P1388 WeakPolarHBondContact CB-O 3.33Å; G1371-P1388 PolarHBondContact N-O 2.84Å; C1386-P1388 WeakPolarHBondContact O-CD 3.18Å
1389V79.3Confident78.2Confident71 Ų7164.9 Ų64.943%0.4334%0.336SS..THydrogen-bonded Turntrans-75.4-53.2-172.2-173.30000111.7P1354 N1387P1354-V1389 HydrophobicContact CB-CG1 3.98Å; P1354-V1389 WeakPolarHBondContact CB-O 3.35Å; N1387-V1389 PolarHBondContact O-N 2.84Å; N1387-V1389 VanDerWaalsContact O-N 3.13Å; N1387-V1389 PolarHBondContact OD1-N 3.22Å; N1387-V1389 VanDerWaalsContact OD1-N 3.15Å
1390D82.8Confident78.3Confident80 Ų8056.7 Ų56.743%0.42831%0.309SS..THydrogen-bonded Turntrans-122.8-5.6-167.657.631.5000114.5Y1370 N1387 T1392Y1370-D1390 VanDerWaalsContact CE2-O 3.31Å; Y1370-D1390 WeakPolarHBondContact CE2-O 3.24Å; N1387-D1390 VanDerWaalsContact CB-OD1 3.3Å; N1387-D1390 WeakPolarHBondContact CB-OD1 3.32Å; N1387-D1390 PolarHBondContact ND2-OD1 3.08Å; N1387-D1390 PolarHBondContact ND2-OD2 2.86Å; D1390-T1392 VanDerWaalsContact C-N 3.29Å; D1390-T1392 PolarHBondContact O-N 3.39Å; D1390-T1392 VanDerWaalsContact OD1-CB 3.27Å; D1390-T1392 WeakPolarHBondContact OD1-CB 3.44Å; D1390-T1392 VanDerWaalsContact OD1-CG2 3.29Å; D1390-T1392 WeakPolarHBondContact OD1-CG2 3.34Å; D1390-T1392 PolarHBondContact OD1-N 3.42Å; D1390-T1392 PolarHBondContact OD1-OG1 2.62Å
1391G78.3Confident78.3Confident11 Ų1156.7 Ų56.711%0.11331%0.312CS..  trans79.93.6179.100000115.3N1387N1387-G1391 WeakPolarHBondContact O-CA 3.26Å; N1387-G1391 PolarHBondContact O-N 2.87Å
1392T80.9Confident78.3Confident82 Ų8257.7 Ų57.750%0.50332%0.324SS..  trans-62.8137.7177.854.80000111.5N1387 D1390N1387-T1392 WeakPolarHBondContact CB-OG1 3.43Å; N1387-T1392 PolarHBondContact N-O 3.25Å; D1390-T1392 VanDerWaalsContact C-N 3.29Å; D1390-T1392 PolarHBondContact O-N 3.39Å; D1390-T1392 VanDerWaalsContact OD1-CB 3.27Å; D1390-T1392 WeakPolarHBondContact OD1-CB 3.44Å; D1390-T1392 VanDerWaalsContact OD1-CG2 3.29Å; D1390-T1392 WeakPolarHBondContact OD1-CG2 3.34Å; D1390-T1392 PolarHBondContact OD1-N 3.42Å; D1390-T1392 PolarHBondContact OD1-OG1 2.62Å
1393C81.6Confident78.8Confident18 Ų1856.5 Ų56.512%0.12232%0.319CS..EExtended strand (participates in β ladder)trans-94.9107.2-176-600000111.3C1380 C1395 D1402 C1404C1380-C1393 WeakPolarHBondContact CA-SG 3.03Å; C1380-C1393 HydrophobicContact CB-CB 3.75Å; C1380-C1393 WeakPolarHBondContact CB-SG 3.5Å; C1380-C1393 PolarHBondContact N-SG 3.32Å; C1380-C1393 VanDerWaalsContact N-SG 3.43Å; C1380-C1393 VanDerWaalsContact SG-CA 3.53Å; C1380-C1393 WeakPolarHBondContact SG-CB 3.49Å; C1380-C1393 CovalentContact SG-SG 2.04Å; C1380-C1393 PolarHBondContact SG-SG 3.33Å; C1393-C1395 PolarHBondContact O-N 3.09Å; C1393-D1402 WeakPolarHBondContact CB-O 3.26Å; C1393-D1402 PolarHBondContact SG-O 2.85Å; C1393-C1404 VanDerWaalsContact CB-SG 3.52Å; C1393-C1404 PolarHBondContact O-SG 3.21Å
1394K79.5Confident79.5Confident156 Ų15653.4 Ų53.468%0.67829%0.287SS*.EExtended strand (participates in β ladder)trans-79.3104.7169.8-176.8-176.2177.6-1750109.4G1384 Y1385G1384-K1394 CarbonylContact C-O 3.53Å; Y1385-K1394 HydrophobicContact CD1-CB 4.34Å; Y1385-K1394 PolarHBondContact N-O 3.01Å; Y1385-K1394 PolarHBondContact O-N 2.71Å
1395C81.6Confident79.9Confident8 Ų855 Ų555%0.05430%0.3CS..PPolyproline II helixtrans-70.9146.5-170.6-53.40000114.5C1393 W1399 C1404C1393-C1395 PolarHBondContact O-N 3.09Å; C1395-W1399 HydrophobicContact CB-CB 4.22Å; C1395-W1399 WeakPolarHBondContact CB-O 3.36Å; C1395-C1404 WeakPolarHBondContact CA-SG 3.33Å; C1395-C1404 HydrophobicContact CB-CB 3.72Å; C1395-C1404 WeakPolarHBondContact CB-SG 3.36Å; C1395-C1404 PolarHBondContact N-SG 3.13Å; C1395-C1404 WeakPolarHBondContact SG-CA 3.06Å; C1395-C1404 WeakPolarHBondContact SG-CB 3.45Å; C1395-C1404 CovalentContact SG-SG 2.04Å; C1395-C1404 PolarHBondContact SG-SG 3.03Å
1396T76.4Confident80.2Confident49 Ų4954.1 Ų54.130%0.30130%0.301SS..PPolyproline II helixtrans-65.1168.116842.40000111N1382 G1383 G1398 W1399N1382-T1396 PolarHBondContact O-OG1 2.88Å; G1383-T1396 VanDerWaalsContact O-CG2 3.27Å; G1383-T1396 WeakPolarHBondContact O-CG2 2.98Å; T1396-G1398 PolarHBondContact O-N 2.03Å; T1396-W1399 PolarHBondContact O-N 3.04Å
1397L79.9Confident80.2Confident94 Ų9458.5 Ų58.549%0.49232%0.319SS..BIsolated β-bridgetrans-57.2124.3179.1-60.2178.7000110.9P1415 I1432L1397-P1415 HydrophobicContact CD2-CB 4.2Å; L1397-P1415 HydrophobicContact CD2-CG 4.23Å; L1397-I1432 HydrophobicContact CB-CG2 3.73Å; L1397-I1432 HydrophobicContact CD1-CG2 4.33Å
1398G76.5Confident80.5Confident0 Ų056.8 Ų56.80%031%0.311CS..THydrogen-bonded Turntrans94.4-1.2177.200000116.6T1396 C1408 G1414 R1431T1396-G1398 PolarHBondContact O-N 2.03Å; G1398-C1408 VanDerWaalsContact CA-SG 3.57Å; G1398-C1408 PolarHBondContact O-N 2.84Å; G1398-C1408 PolarHBondContact O-SG 2.95Å; G1398-G1414 PolarHBondContact N-O 2.76Å; G1398-R1431 VanDerWaalsContact CA-CG 3.48Å; G1398-R1431 VanDerWaalsContact CA-O 3.29Å; G1398-R1431 WeakPolarHBondContact CA-O 3.44Å; G1398-R1431 VanDerWaalsContact O-CD 3.23Å; G1398-R1431 WeakPolarHBondContact O-CD 3.35Å; G1398-R1431 VanDerWaalsContact O-CG 3.28Å; G1398-R1431 WeakPolarHBondContact O-CG 3.31Å
1399W83.5Confident80.7Confident62 Ų6259.6 Ų59.624%0.23533%0.329CS..EExtended strand (participates in β ladder)trans-124.1149.6-176.6-60.197000112.1N1382 C1395 T1396 C1404 Q1406 E1407 A1416N1382-W1399 HydrophobicContact CB-CD2 3.88Å; N1382-W1399 HydrophobicContact CB-CG 3.9Å; N1382-W1399 HydrophobicContact CB-CZ2 4.49Å; N1382-W1399 VanDerWaalsContact ND2-CD2 3.3Å; N1382-W1399 VanDerWaalsContact ND2-CZ3 3.32Å; N1382-W1399 WeakPolarHBondContact ND2-CZ3 3.23Å; C1395-W1399 HydrophobicContact CB-CB 4.22Å; C1395-W1399 WeakPolarHBondContact CB-O 3.36Å; T1396-W1399 PolarHBondContact O-N 3.04Å; W1399-C1404 HydrophobicContact CB-CB 4.3Å; W1399-Q1406 WeakPolarHBondContact CA-O 3.34Å; W1399-E1407 HydrophobicContact CH2-CG 4.33Å; W1399-E1407 HydrophobicContact CZ3-CG 3.79Å; W1399-A1416 WeakPolarHBondContact O-CA 3.34Å; W1399-A1416 PolarHBondContact O-N 3.36Å
1400T84.5Confident80.7Confident33 Ų3366.3 Ų66.320%0.20235%0.353CS..EExtended strand (participates in β ladder)trans-150.3-173.9-179.4-163.30000112.4C1404 Q1406 A1416 C1417T1400-C1404 CarbonylContact O-C 3.47Å; T1400-C1404 WeakPolarHBondContact O-CA 3.02Å; T1400-Q1406 HydrophobicContact CG2-CB 4.24Å; T1400-Q1406 PolarHBondContact N-O 2.02Å; T1400-Q1406 WeakPolarHBondContact O-CB 3.26Å; T1400-Q1406 PolarHBondContact O-N 3.35Å; T1400-Q1406 VanDerWaalsContact O-N 3.13Å; T1400-A1416 WeakPolarHBondContact CB-O 3.06Å; T1400-A1416 PolarHBondContact OG1-O 2.82Å; T1400-C1417 VanDerWaalsContact CB-SG 3.55Å; T1400-C1417 HydrophobicContact CG2-CB 4.29Å
1401G80.9Confident80.4Confident21 Ų2164 Ų6422%0.21635%0.348CS..SBendtrans74162.3-17000000113T1403 C1404G1401-T1403 PolarHBondContact O-N 3.45Å; G1401-C1404 PolarHBondContact O-N 2.03Å
1402D77.5Confident80.6Confident151 Ų15167.6 Ų67.681%0.80736%0.36SS*.THydrogen-bonded Turntrans-58.1-17.7-165.7-44.1-46.9000115.7C1393C1393-D1402 WeakPolarHBondContact CB-O 3.26Å; C1393-D1402 PolarHBondContact SG-O 2.85Å
1403T81.4Confident80.8Confident50 Ų5065.2 Ų65.231%0.30734%0.342SS..THydrogen-bonded Turntrans-119.46.6179.855.50000113.4R1379 K1381 G1401 A1405R1379-T1403 HydrophobicContact CB-CG2 3.82Å; K1381-T1403 PolarHBondContact N-O 3.03Å; G1401-T1403 PolarHBondContact O-N 3.45Å; T1403-A1405 PolarHBondContact O-N 2.04Å; T1403-A1405 VanDerWaalsContact O-N 3.16Å
1404C83.1Confident80.3Confident0 Ų064.4 Ų64.40%034%0.337CS..SBendtrans57.721.8-174.8-49.80000114.6N1382 C1393 C1395 W1399 T1400 G1401N1382-C1404 PolarHBondContact ND2-O 2.83Å; C1393-C1404 VanDerWaalsContact CB-SG 3.52Å; C1393-C1404 PolarHBondContact O-SG 3.21Å; C1395-C1404 WeakPolarHBondContact CA-SG 3.33Å; C1395-C1404 HydrophobicContact CB-CB 3.72Å; C1395-C1404 WeakPolarHBondContact CB-SG 3.36Å; C1395-C1404 PolarHBondContact N-SG 3.13Å; C1395-C1404 WeakPolarHBondContact SG-CA 3.06Å; C1395-C1404 WeakPolarHBondContact SG-CB 3.45Å; C1395-C1404 CovalentContact SG-SG 2.04Å; C1395-C1404 PolarHBondContact SG-SG 3.03Å; W1399-C1404 HydrophobicContact CB-CB 4.3Å; T1400-C1404 CarbonylContact O-C 3.47Å; T1400-C1404 WeakPolarHBondContact O-CA 3.02Å; G1401-C1404 PolarHBondContact O-N 2.03Å
1405A81.7Confident79.9Confident44 Ų4459.4 Ų59.436%0.36432%0.321SS..  trans-87.4-14.9178.400000113.2K1381 T1403K1381-A1405 HydrophobicContact CD-CB 4.13Å; T1403-A1405 PolarHBondContact O-N 2.04Å; T1403-A1405 VanDerWaalsContact O-N 3.16Å
1406Q82.4Confident79.5Confident129 Ų12961.3 Ų61.360%0.60334%0.337SS*.EExtended strand (participates in β ladder)trans-91.2138.1179.3-66-179.4-10.400110.8W1399 T1400W1399-Q1406 WeakPolarHBondContact CA-O 3.34Å; T1400-Q1406 HydrophobicContact CG2-CB 4.24Å; T1400-Q1406 PolarHBondContact N-O 2.02Å; T1400-Q1406 WeakPolarHBondContact O-CB 3.26Å; T1400-Q1406 PolarHBondContact O-N 3.35Å; T1400-Q1406 VanDerWaalsContact O-N 3.13Å
1407E80.3Confident79.6Confident107 Ų10759.5 Ų59.550%0.533%0.326SS..EExtended strand (participates in β ladder)trans-72.6153173-60.8-160.7134.900112W1399 R1431W1399-E1407 HydrophobicContact CH2-CG 4.33Å; W1399-E1407 HydrophobicContact CZ3-CG 3.79Å; E1407-R1431 VanDerWaalsContact CD-CZ 3.41Å; E1407-R1431 VanDerWaalsContact CD-NH2 3.33Å; E1407-R1431 IonicContact OE1-CZ 3.38Å; E1407-R1431 IonicContact OE1-NH1 2.65Å; E1407-R1431 PolarHBondContact OE1-NH1 3.06Å; E1407-R1431 IonicContact OE1-NH2 2.76Å; E1407-R1431 IonicContact OE2-CZ 3.1Å; E1407-R1431 VanDerWaalsContact OE2-CZ 3.27Å; E1407-R1431 IonicContact OE2-NH1 2.76Å; E1407-R1431 PolarHBondContact OE2-NH1 3.22Å; E1407-R1431 VanDerWaalsContact OE2-NH1 3.16Å; E1407-R1431 IonicContact OE2-NH2 2.73Å; E1407-R1431 PolarHBondContact OE2-NH2 3.25Å
1408C82.4Confident79.6Confident8 Ų859.2 Ų59.25%0.05433%0.332CS..PPolyproline II helixtrans-60.3134.8170.7-61.10000112.3G1398 F1412 C1417 R1431G1398-C1408 VanDerWaalsContact CA-SG 3.57Å; G1398-C1408 PolarHBondContact O-N 2.84Å; G1398-C1408 PolarHBondContact O-SG 2.95Å; C1408-F1412 WeakPolarHBondContact CB-O 3.06Å; C1408-C1417 WeakPolarHBondContact CA-SG 3.42Å; C1408-C1417 HydrophobicContact CB-CB 3.75Å; C1408-C1417 WeakPolarHBondContact CB-SG 3.3Å; C1408-C1417 WeakPolarHBondContact SG-CB 3.38Å; C1408-C1417 CovalentContact SG-SG 2.02Å; C1408-C1417 PolarHBondContact SG-SG 3.11Å; C1408-R1431 HydrophobicContact CB-CG 3.93Å
1409P80.6Confident79.5Confident78 Ų7861.6 Ų61.651%0.50634%0.344SS..PPolyproline II helixtrans-57.3157.6165.8-23.434.2000112.3G1411 F1412P1409-G1411 PolarHBondContact O-N 3.29Å; P1409-F1412 HydrophobicContact CB-CD2 4.34Å; P1409-F1412 PolarHBondContact O-N 2.92Å; P1409-F1412 VanDerWaalsContact O-N 3.16Å
1410K79Confident79.3Confident212 Ų21265.4 Ų65.492%0.92237%0.365SS*.THydrogen-bonded Turntrans-56.3131.7172.9-68.6-177.6177.7-177.70109.9
1411G77.4Confident79Confident31 Ų3164.7 Ų64.732%0.3236%0.361SS..THydrogen-bonded Turntrans91.6-1.4-178.200000115.2P1409 C1421P1409-G1411 PolarHBondContact O-N 3.29Å; G1411-C1421 VanDerWaalsContact C-SG 3.52Å; G1411-C1421 WeakPolarHBondContact O-CB 3.02Å; G1411-C1421 PolarHBondContact O-N 2.91Å; G1411-C1421 PolarHBondContact O-SG 3.19Å
1412F82.4Confident78.8Confident87 Ų8772.4 Ų72.438%0.38238%0.383SS..EExtended strand (participates in β ladder)trans-127.7147-179.3-66.3-86.8000112.8C1408 P1409 C1417 L1419 E1420C1408-F1412 WeakPolarHBondContact CB-O 3.06Å; P1409-F1412 HydrophobicContact CB-CD2 4.34Å; P1409-F1412 PolarHBondContact O-N 2.92Å; P1409-F1412 VanDerWaalsContact O-N 3.16Å; F1412-C1417 HydrophobicContact CB-CB 4.16Å; F1412-L1419 CarbonylContact C-O 3.33Å; F1412-L1419 WeakPolarHBondContact CA-O 3.43Å; F1412-E1420 HydrophobicContact CD1-CB 4.46Å; F1412-E1420 HydrophobicContact CE1-CB 4.18Å; F1412-E1420 HydrophobicContact CE1-CG 4.31Å
1413Y83.7Confident78.9Confident31 Ų3166.6 Ų66.612%0.12236%0.355CS..EExtended strand (participates in β ladder)trans-148.5174.7-177.279.7-83.6000113C1417 S1418 L1419 R1431 T1433Y1413-C1417 CarbonylContact O-C 3.58Å; Y1413-C1417 VanDerWaalsContact O-C 3.32Å; Y1413-C1417 VanDerWaalsContact O-CA 3.31Å; Y1413-C1417 WeakPolarHBondContact O-CA 3.44Å; Y1413-S1418 PolarHBondContact O-N 2.67Å; Y1413-L1419 HydrophobicContact CD1-CB 3.75Å; Y1413-L1419 VanDerWaalsContact CD1-O 3.24Å; Y1413-L1419 WeakPolarHBondContact CD1-O 3.42Å; Y1413-L1419 HydrophobicContact CD2-CB 4.27Å; Y1413-L1419 HydrophobicContact CD2-CD1 4.2Å; Y1413-L1419 HydrophobicContact CE1-CB 3.46Å; Y1413-L1419 VanDerWaalsContact CE1-CB 3.46Å; Y1413-L1419 HydrophobicContact CE1-CD1 4.47Å; Y1413-L1419 HydrophobicContact CE2-CB 4.01Å; Y1413-L1419 HydrophobicContact CE2-CD1 3.58Å; Y1413-L1419 HydrophobicContact CE2-CG 4.45Å; Y1413-L1419 HydrophobicContact CG-CB 4.16Å; Y1413-L1419 PolarHBondContact N-O 2.98Å; Y1413-L1419 WeakPolarHBondContact O-CB 3.33Å; Y1413-L1419 PolarHBondContact O-N 3.19Å; Y1413-R1431 WeakPolarHBondContact CA-O 3.17Å; Y1413-R1431 WeakPolarHBondContact CB-O 3.45Å; Y1413-T1433 WeakPolarHBondContact CE2-O 3.38Å
1414G71.6Confident78.6Confident1 Ų168.7 Ų68.71%0.0136%0.361CS..SBendtrans84-163.6172.400000113.9G1398 A1416 C1417 R1431G1398-G1414 PolarHBondContact N-O 2.76Å; G1414-A1416 PolarHBondContact O-N 3.23Å; G1414-C1417 PolarHBondContact O-N 3.26Å; G1414-R1431 PolarHBondContact N-O 3.4Å
1415P71.6Confident78.2Confident52 Ų5272.1 Ų72.134%0.33838%0.379SS..BIsolated β-bridgetrans-74.7127.6-172.830.7-31.6000110.4L1397 C1417 S1418L1397-P1415 HydrophobicContact CD2-CB 4.2Å; L1397-P1415 HydrophobicContact CD2-CG 4.23Å; P1415-C1417 PolarHBondContact O-N 2.87Å; P1415-C1417 VanDerWaalsContact O-N 3.12Å; P1415-S1418 PolarHBondContact O-N 2.82Å; P1415-S1418 PolarHBondContact O-OG 3.24Å; P1415-S1418 VanDerWaalsContact O-OG 3.13Å
1416A73.8Confident77.7Confident48 Ų4878.9 Ų78.940%0.39740%0.403SS..THydrogen-bonded Turntrans57.414.8-169.500000114.3W1399 T1400 G1414 S1418W1399-A1416 WeakPolarHBondContact O-CA 3.34Å; W1399-A1416 PolarHBondContact O-N 3.36Å; T1400-A1416 WeakPolarHBondContact CB-O 3.06Å; T1400-A1416 PolarHBondContact OG1-O 2.82Å; G1414-A1416 PolarHBondContact O-N 3.23Å; A1416-S1418 VanDerWaalsContact C-N 3.27Å; A1416-S1418 PolarHBondContact O-N 3Å
1417C78.6Confident77.4Confident11 Ų1173.3 Ų73.37%0.07438%0.379CS..THydrogen-bonded Turntrans59.730.7-175.7-47.70000114.3T1400 C1408 F1412 Y1413 G1414 P1415 L1419T1400-C1417 VanDerWaalsContact CB-SG 3.55Å; T1400-C1417 HydrophobicContact CG2-CB 4.29Å; C1408-C1417 WeakPolarHBondContact CA-SG 3.42Å; C1408-C1417 HydrophobicContact CB-CB 3.75Å; C1408-C1417 WeakPolarHBondContact CB-SG 3.3Å; C1408-C1417 WeakPolarHBondContact SG-CB 3.38Å; C1408-C1417 CovalentContact SG-SG 2.02Å; C1408-C1417 PolarHBondContact SG-SG 3.11Å; F1412-C1417 HydrophobicContact CB-CB 4.16Å; Y1413-C1417 CarbonylContact O-C 3.58Å; Y1413-C1417 VanDerWaalsContact O-C 3.32Å; Y1413-C1417 VanDerWaalsContact O-CA 3.31Å; Y1413-C1417 WeakPolarHBondContact O-CA 3.44Å; G1414-C1417 PolarHBondContact O-N 3.26Å; P1415-C1417 PolarHBondContact O-N 2.87Å; P1415-C1417 VanDerWaalsContact O-N 3.12Å; C1417-L1419 VanDerWaalsContact C-N 3.28Å; C1417-L1419 PolarHBondContact O-N 3.42Å
1418S78.6Confident77.4Confident87 Ų8775 Ų7561%0.60838%0.381SS*.  trans-802.1-173.864.70000115.6Y1413 P1415 A1416Y1413-S1418 PolarHBondContact O-N 2.67Å; P1415-S1418 PolarHBondContact O-N 2.82Å; P1415-S1418 PolarHBondContact O-OG 3.24Å; P1415-S1418 VanDerWaalsContact O-OG 3.13Å; A1416-S1418 VanDerWaalsContact C-N 3.27Å; A1416-S1418 PolarHBondContact O-N 3Å
1419L73.8Confident77.3Confident51 Ų5175.6 Ų75.627%0.26739%0.386SS..EExtended strand (participates in β ladder)trans-113.2129.7-179.5-55.4176.6000110.4F1412 Y1413 C1417F1412-L1419 CarbonylContact C-O 3.33Å; F1412-L1419 WeakPolarHBondContact CA-O 3.43Å; Y1413-L1419 HydrophobicContact CD1-CB 3.75Å; Y1413-L1419 VanDerWaalsContact CD1-O 3.24Å; Y1413-L1419 WeakPolarHBondContact CD1-O 3.42Å; Y1413-L1419 HydrophobicContact CD2-CB 4.27Å; Y1413-L1419 HydrophobicContact CD2-CD1 4.2Å; Y1413-L1419 HydrophobicContact CE1-CB 3.46Å; Y1413-L1419 VanDerWaalsContact CE1-CB 3.46Å; Y1413-L1419 HydrophobicContact CE1-CD1 4.47Å; Y1413-L1419 HydrophobicContact CE2-CB 4.01Å; Y1413-L1419 HydrophobicContact CE2-CD1 3.58Å; Y1413-L1419 HydrophobicContact CE2-CG 4.45Å; Y1413-L1419 HydrophobicContact CG-CB 4.16Å; Y1413-L1419 PolarHBondContact N-O 2.98Å; Y1413-L1419 WeakPolarHBondContact O-CB 3.33Å; Y1413-L1419 PolarHBondContact O-N 3.19Å; C1417-L1419 VanDerWaalsContact C-N 3.28Å; C1417-L1419 PolarHBondContact O-N 3.42Å
1420E79.8Confident77.1Confident142 Ų14274 Ų7466%0.66437%0.373SS*.EExtended strand (participates in β ladder)trans-85.5135.8177.8-171.7178.6-168.600111.3F1412 R1422F1412-E1420 HydrophobicContact CD1-CB 4.46Å; F1412-E1420 HydrophobicContact CE1-CB 4.18Å; F1412-E1420 HydrophobicContact CE1-CG 4.31Å; E1420-R1422 PolarHBondContact O-N 2.04Å
1421C78.4Confident77.1Confident18 Ų1867 Ų6712%0.12234%0.341CS..  trans-79.3109.8179-63.20000111.2G1411 C1423 C1429G1411-C1421 VanDerWaalsContact C-SG 3.52Å; G1411-C1421 WeakPolarHBondContact O-CB 3.02Å; G1411-C1421 PolarHBondContact O-N 2.91Å; G1411-C1421 PolarHBondContact O-SG 3.19Å; C1421-C1423 PolarHBondContact O-N 3.34Å; C1421-C1429 HydrophobicContact CB-CB 3.56Å; C1421-C1429 WeakPolarHBondContact CB-SG 3.44Å; C1421-C1429 WeakPolarHBondContact SG-CB 3.37Å; C1421-C1429 CovalentContact SG-SG 2.03Å; C1421-C1429 PolarHBondContact SG-SG 3.29Å
1422R77.4Confident77Confident182 Ų18269.6 Ų69.669%0.68735%0.346SS*.  trans-81.842.7175.8-55.1-169.774-167.22.1112.9E1420 M1446E1420-R1422 PolarHBondContact O-N 2.04Å; R1422-M1446 HydrophobicContact CB-SD 4.03Å; R1422-M1446 WeakPolarHBondContact O-CB 3.19Å
1423C79.9Confident76.6Confident30 Ų3066.9 Ų66.920%0.20334%0.337CS..  trans-82.7122.1-177.6-60.50000111.4C1421 A1427 C1436C1421-C1423 PolarHBondContact O-N 3.34Å; C1423-A1427 HydrophobicContact CB-CB 4.27Å; C1423-C1436 WeakPolarHBondContact CA-SG 3.49Å; C1423-C1436 HydrophobicContact CB-CB 3.83Å; C1423-C1436 WeakPolarHBondContact CB-SG 3.47Å; C1423-C1436 VanDerWaalsContact SG-CA 3.57Å; C1423-C1436 WeakPolarHBondContact SG-CB 3.03Å; C1423-C1436 CovalentContact SG-SG 2.04Å; C1423-C1436 PolarHBondContact SG-SG 3Å
1424H74Confident76Confident94 Ų9466 Ų6644%0.43534%0.338SS..  trans-87.4166.9174.7-66.2-82.5000111.6E1426 A1427 M1446H1424-E1426 VanDerWaalsContact C-N 3.31Å; H1424-E1426 PolarHBondContact O-N 3.37Å; H1424-A1427 WeakPolarHBondContact O-CB 3.4Å; H1424-A1427 PolarHBondContact O-N 3.23Å; H1424-M1446 PolarHBondContact N-O 2.82Å
1425N74.6Confident76.2Confident72 Ų7266.5 Ų66.539%0.38534%0.341SS..THydrogen-bonded Turntrans54.939.5172.8-57.7-64.4000114.5A1427 Y1442 C1447N1425-A1427 PolarHBondContact O-N 3.1Å; N1425-A1427 VanDerWaalsContact O-N 3.1Å; N1425-Y1442 HydrophobicContact CB-CD1 4.1Å; N1425-Y1442 HydrophobicContact CB-CE1 4.01Å; N1425-Y1442 HydrophobicContact CB-CG 4.42Å; N1425-Y1442 WeakPolarHBondContact ND2-CD1 3.37Å; N1425-Y1442 WeakPolarHBondContact ND2-CE1 3.03Å; N1425-C1447 PolarHBondContact ND2-O 3.47Å
1426E71.8Confident76.6Confident186 Ų18664.3 Ų64.387%0.86933%0.327SS*.THydrogen-bonded Turntrans55.423.9179.1-57.4-175.3174.100114.8H1424H1424-E1426 VanDerWaalsContact C-N 3.31Å; H1424-E1426 PolarHBondContact O-N 3.37Å
1427A76.1Confident76.7Confident11 Ų1163 Ų639%0.09131%0.313CS..PPolyproline II helixtrans-62.9137.4177.300000111.9C1423 H1424 N1425 C1429 C1436 D1437 C1447C1423-A1427 HydrophobicContact CB-CB 4.27Å; H1424-A1427 WeakPolarHBondContact O-CB 3.4Å; H1424-A1427 PolarHBondContact O-N 3.23Å; N1425-A1427 PolarHBondContact O-N 3.1Å; N1425-A1427 VanDerWaalsContact O-N 3.1Å; A1427-C1429 PolarHBondContact O-N 3.11Å; A1427-C1436 HydrophobicContact CB-CB 4.1Å; A1427-D1437 WeakPolarHBondContact CB-O 3.47Å; A1427-C1447 HydrophobicContact CB-CB 3.76Å; A1427-C1447 WeakPolarHBondContact CB-SG 3.14Å
1428Y80Confident76.7Confident142 Ų14262.7 Ų62.756%0.55731%0.311SS*.EExtended strand (participates in β ladder)trans-71.7120.2-178.4166.8-96.9000110.4D1437Y1428-D1437 HydrophobicContact CD1-CB 4.18Å; Y1428-D1437 PolarHBondContact N-O 2.04Å; Y1428-D1437 PolarHBondContact O-N 3.44Å
1429C81.1Confident76.8Confident21 Ų2163.3 Ų63.314%0.14230%0.304CS..EExtended strand (participates in β ladder)trans-84124.4176.3-169.60000111.4C1421 A1427 R1431C1421-C1429 HydrophobicContact CB-CB 3.56Å; C1421-C1429 WeakPolarHBondContact CB-SG 3.44Å; C1421-C1429 WeakPolarHBondContact SG-CB 3.37Å; C1421-C1429 CovalentContact SG-SG 2.03Å; C1421-C1429 PolarHBondContact SG-SG 3.29Å; A1427-C1429 PolarHBondContact O-N 3.11Å; C1429-R1431 PolarHBondContact O-N 2.88Å
1430D76.4Confident77.1Confident44 Ų4465 Ų6524%0.23531%0.311CS..PPolyproline II helixtrans-67129.3170.5175.7-103.2000111.6I1432 T1433 G1434 C1435D1430-I1432 VanDerWaalsContact C-N 3.34Å; D1430-I1432 PolarHBondContact O-N 2.86Å; D1430-I1432 PolarHBondContact OD1-N 3.49Å; D1430-T1433 WeakPolarHBondContact CB-OG1 3.49Å; D1430-T1433 WeakPolarHBondContact OD1-CB 3.36Å; D1430-T1433 PolarHBondContact OD1-N 2.93Å; D1430-T1433 PolarHBondContact OD1-OG1 2.04Å; D1430-G1434 VanDerWaalsContact O-CA 3.23Å; D1430-G1434 WeakPolarHBondContact O-CA 3.06Å; D1430-G1434 PolarHBondContact O-N 3.1Å; D1430-C1435 HydrophobicContact CB-CB 4.15Å; D1430-C1435 PolarHBondContact N-O 3.09Å
1431R77.3Confident77.1Confident66 Ų6658.3 Ų58.325%0.24928%0.28CS..THydrogen-bonded Turntrans-62.3-32.9-175168.1178.2-63.5156.7-2.3114.6G1398 E1407 C1408 Y1413 G1414 C1429G1398-R1431 VanDerWaalsContact CA-CG 3.48Å; G1398-R1431 VanDerWaalsContact CA-O 3.29Å; G1398-R1431 WeakPolarHBondContact CA-O 3.44Å; G1398-R1431 VanDerWaalsContact O-CD 3.23Å; G1398-R1431 WeakPolarHBondContact O-CD 3.35Å; G1398-R1431 VanDerWaalsContact O-CG 3.28Å; G1398-R1431 WeakPolarHBondContact O-CG 3.31Å; E1407-R1431 VanDerWaalsContact CD-CZ 3.41Å; E1407-R1431 VanDerWaalsContact CD-NH2 3.33Å; E1407-R1431 IonicContact OE1-CZ 3.38Å; E1407-R1431 IonicContact OE1-NH1 2.65Å; E1407-R1431 PolarHBondContact OE1-NH1 3.06Å; E1407-R1431 IonicContact OE1-NH2 2.76Å; E1407-R1431 IonicContact OE2-CZ 3.1Å; E1407-R1431 VanDerWaalsContact OE2-CZ 3.27Å; E1407-R1431 IonicContact OE2-NH1 2.76Å; E1407-R1431 PolarHBondContact OE2-NH1 3.22Å; E1407-R1431 VanDerWaalsContact OE2-NH1 3.16Å; E1407-R1431 IonicContact OE2-NH2 2.73Å; E1407-R1431 PolarHBondContact OE2-NH2 3.25Å; C1408-R1431 HydrophobicContact CB-CG 3.93Å; Y1413-R1431 WeakPolarHBondContact CA-O 3.17Å; Y1413-R1431 WeakPolarHBondContact CB-O 3.45Å; G1414-R1431 PolarHBondContact N-O 3.4Å; C1429-R1431 PolarHBondContact O-N 2.88Å
1432I75.6Confident77.3Confident85 Ų8560 Ų6044%0.43628%0.284SS..THydrogen-bonded Turntrans-90.8-42-172-60179.6000110L1397 D1430L1397-I1432 HydrophobicContact CB-CG2 3.73Å; L1397-I1432 HydrophobicContact CD1-CG2 4.33Å; D1430-I1432 VanDerWaalsContact C-N 3.34Å; D1430-I1432 PolarHBondContact O-N 2.86Å; D1430-I1432 PolarHBondContact OD1-N 3.49Å
1433T73.6Confident77.4Confident30 Ų3054.6 Ų54.618%0.18427%0.265CS..THydrogen-bonded Turntrans-106.5-20-170.161.30000114.3Q57 Y1413 D1430 C1435Q57-T1433 PolarHBondContact NE2-O 2.88Å; Y1413-T1433 WeakPolarHBondContact CE2-O 3.38Å; D1430-T1433 WeakPolarHBondContact CB-OG1 3.49Å; D1430-T1433 WeakPolarHBondContact OD1-CB 3.36Å; D1430-T1433 PolarHBondContact OD1-N 2.93Å; D1430-T1433 PolarHBondContact OD1-OG1 2.04Å; T1433-C1435 VanDerWaalsContact C-N 3.27Å; T1433-C1435 WeakPolarHBondContact OG1-CB 3.45Å; T1433-C1435 PolarHBondContact OG1-N 3.34Å
1434G73Confident76.9Confident14 Ų1454 Ų5414%0.14426%0.264CS..  trans76.712.6-172.100000113.9D1430 C1436D1430-G1434 VanDerWaalsContact O-CA 3.23Å; D1430-G1434 WeakPolarHBondContact O-CA 3.06Å; D1430-G1434 PolarHBondContact O-N 3.1Å; G1434-C1436 PolarHBondContact O-N 3.27Å
1435C75.1Confident76.7Confident11 Ų1151.5 Ų51.57%0.07426%0.257CS..  trans-72.4125.5-176-144.80000111.5C55 D1430 T1433 D1437C55-C1435 HydrophobicContact CB-CB 4.14Å; C55-C1435 WeakPolarHBondContact CB-SG 3.02Å; C55-C1435 WeakPolarHBondContact SG-CB 3.31Å; C55-C1435 CovalentContact SG-SG 2.03Å; C55-C1435 PolarHBondContact SG-SG 3.4Å; D1430-C1435 HydrophobicContact CB-CB 4.15Å; D1430-C1435 PolarHBondContact N-O 3.09Å; T1433-C1435 VanDerWaalsContact C-N 3.27Å; T1433-C1435 WeakPolarHBondContact OG1-CB 3.45Å; T1433-C1435 PolarHBondContact OG1-N 3.34Å; C1435-D1437 PolarHBondContact O-N 2.82Å
1436C80.7Confident76.6Confident5 Ų549.9 Ų49.93%0.03425%0.248CC..EExtended strand (participates in β ladder)trans-78.8116.6174.4-510000110.4C1423 A1427 G1434 C1438 C1447 Y1459C1423-C1436 WeakPolarHBondContact CA-SG 3.49Å; C1423-C1436 HydrophobicContact CB-CB 3.83Å; C1423-C1436 WeakPolarHBondContact CB-SG 3.47Å; C1423-C1436 VanDerWaalsContact SG-CA 3.57Å; C1423-C1436 WeakPolarHBondContact SG-CB 3.03Å; C1423-C1436 CovalentContact SG-SG 2.04Å; C1423-C1436 PolarHBondContact SG-SG 3Å; A1427-C1436 HydrophobicContact CB-CB 4.1Å; G1434-C1436 PolarHBondContact O-N 3.27Å; C1436-C1438 PolarHBondContact O-N 3.49Å; C1436-C1447 VanDerWaalsContact CB-SG 3.5Å; C1436-Y1459 PolarHBondContact O-OH 3.4Å
1437D74.3Confident77.1Confident21 Ų2141.1 Ų41.111%0.11221%0.207CC..EExtended strand (participates in β ladder)trans-84.4100.5172.2-154.539.7000108.9K95 R97 A1427 Y1428 C1435K95-D1437 IonicContact NZ-OD1 2.72Å; K95-D1437 PolarHBondContact NZ-OD1 2.97Å; R97-D1437 IonicContact CZ-OD2 3.16Å; R97-D1437 IonicContact NE-OD1 3.27Å; R97-D1437 IonicContact NE-OD2 3.5Å; R97-D1437 PolarHBondContact NE-OD2 3.2Å; R97-D1437 IonicContact NH2-OD2 3.62Å; R97-D1437 PolarHBondContact NH2-OD2 2.91Å; A1427-D1437 WeakPolarHBondContact CB-O 3.47Å; Y1428-D1437 HydrophobicContact CD1-CB 4.18Å; Y1428-D1437 PolarHBondContact N-O 2.04Å; Y1428-D1437 PolarHBondContact O-N 3.44Å; C1435-D1437 PolarHBondContact O-N 2.82Å
1438C79.9Confident77.3Confident4 Ų443.8 Ų43.83%0.02722%0.218CC..PPolyproline II helixtrans-68.1137.5-173.2-540000112.3C1436 C1447 W1458 Y1459C1436-C1438 PolarHBondContact O-N 3.49Å; C1438-C1447 WeakPolarHBondContact CA-SG 3.23Å; C1438-C1447 HydrophobicContact CB-CB 3.84Å; C1438-C1447 WeakPolarHBondContact CB-SG 3.5Å; C1438-C1447 PolarHBondContact N-SG 3.01Å; C1438-C1447 WeakPolarHBondContact SG-CA 3.45Å; C1438-C1447 WeakPolarHBondContact SG-CB 3.47Å; C1438-C1447 CovalentContact SG-SG 2.04Å; C1438-C1447 PolarHBondContact SG-SG 3.06Å; C1438-W1458 VanDerWaalsContact O-CD1 3.3Å; C1438-W1458 PolarHBondContact O-NE1 2.9Å; C1438-Y1459 HydrophobicContact CB-CE2 4.1Å; C1438-Y1459 VanDerWaalsContact SG-CZ 3.58Å; C1438-Y1459 PolarHBondContact SG-OH 3.5Å; C1438-Y1459 VanDerWaalsContact SG-OH 3.37Å
1439Q79.9Confident77.4Confident100 Ų10042.3 Ų42.347%0.46722%0.215SC..PPolyproline II helixtrans-64.2152.4165.3-60.5-62.9-21.100110Y1442Q1439-Y1442 PolarHBondContact O-N 2.91Å
1440E80.9Confident77.5Confident87 Ų8748.7 Ų48.741%0.40724%0.236SC..THydrogen-bonded Turntrans-56.1144178.7-61-160.3111.300111.8Y1442 W1458 K1475E1440-Y1442 VanDerWaalsContact C-N 3.34Å; E1440-W1458 HydrophobicContact CG-CB 4.16Å; E1440-W1458 PolarHBondContact OE1-N 2.94Å; E1440-K1475 HydrophobicContact CB-CB 4.42Å; E1440-K1475 VanDerWaalsContact O-CD 3.24Å; E1440-K1475 WeakPolarHBondContact O-CD 3.3Å; E1440-K1475 VanDerWaalsContact O-CE 3.23Å; E1440-K1475 WeakPolarHBondContact O-CE 3.29Å; E1440-K1475 VanDerWaalsContact O-CG 3.23Å; E1440-K1475 WeakPolarHBondContact O-CG 3.37Å
1441G80.1Confident77.8Confident1 Ų147.2 Ų47.21%0.0123%0.228CC..THydrogen-bonded Turntrans83.21-17400000116R1450 C1451 G1457 P1474G1441-R1450 WeakPolarHBondContact O-CA 3.05Å; G1441-C1451 VanDerWaalsContact C-SG 3.5Å; G1441-C1451 PolarHBondContact O-N 3.18Å; G1441-G1457 PolarHBondContact N-O 2.87Å; G1441-G1457 VanDerWaalsContact N-O 3.13Å; G1441-P1474 WeakPolarHBondContact CA-O 3.39Å; G1441-P1474 PolarHBondContact N-O 2.93Å
1442Y82.7Confident77.9Confident55 Ų5547.6 Ų47.622%0.21624%0.239CC..EExtended strand (participates in β ladder)trans-124.2152.3173.4-65.6-95.3000112.3N1425 Q1439 E1440 F1449 R1450N1425-Y1442 HydrophobicContact CB-CD1 4.1Å; N1425-Y1442 HydrophobicContact CB-CE1 4.01Å; N1425-Y1442 HydrophobicContact CB-CG 4.42Å; N1425-Y1442 WeakPolarHBondContact ND2-CD1 3.37Å; N1425-Y1442 WeakPolarHBondContact ND2-CE1 3.03Å; Q1439-Y1442 PolarHBondContact O-N 2.91Å; E1440-Y1442 VanDerWaalsContact C-N 3.34Å; Y1442-F1449 CarbonylContact C-O 3.34Å; Y1442-F1449 WeakPolarHBondContact CA-O 3.26Å; Y1442-R1450 HydrophobicContact CD1-CB 4.49Å; Y1442-R1450 HydrophobicContact CE1-CB 4.35Å
1443F78.3Confident78Confident67 Ų6752 Ų5229%0.29426%0.258SS..EExtended strand (participates in β ladder)trans-151.4176.1176.879.1-72.6000111.2C1447 E1448 F1449 R1450 Y1459 C1460F1443-C1447 CarbonylContact O-C 3.54Å; F1443-E1448 PolarHBondContact O-N 3.01Å; F1443-F1449 HydrophobicContact CD1-CB 3.79Å; F1443-F1449 HydrophobicContact CE1-CB 3.44Å; F1443-F1449 VanDerWaalsContact CE1-CB 3.44Å; F1443-F1449 HydrophobicContact CE1-CG 4.44Å; F1443-F1449 HydrophobicContact CE2-CB 4.4Å; F1443-F1449 HydrophobicContact CE2-CD2 4.45Å; F1443-F1449 HydrophobicContact CG-CB 4.41Å; F1443-F1449 HydrophobicContact CZ-CB 3.79Å; F1443-F1449 HydrophobicContact CZ-CD2 4.48Å; F1443-F1449 HydrophobicContact CZ-CG 4.33Å; F1443-F1449 PolarHBondContact N-O 2.8Å; F1443-F1449 PolarHBondContact O-N 3.35Å; F1443-R1450 WeakPolarHBondContact CE1-O 3.43Å; F1443-Y1459 HydrophobicContact CB-CD1 4Å; F1443-C1460 WeakPolarHBondContact CD1-SG 3.24Å
1444G70.7Confident78.1Confident18 Ų1852.2 Ų52.219%0.18627%0.266CS..SBendtrans114.4175.2-170.600000111.1E1448G1444-E1448 VanDerWaalsContact CA-OE2 3.31Å; G1444-E1448 WeakPolarHBondContact CA-OE2 3.4Å
1445S68.7Low78.5Confident41 Ų4152.9 Ų52.929%0.28727%0.268SS..SBendtrans-83.1-17.7176.648.80000112.5E1448S1445-E1448 PolarHBondContact N-OE2 3.2Å
1446M73.3Confident79Confident39 Ų3954.8 Ų54.819%0.19227%0.274CS..SBendtrans-117.711.1177.5-60.7-175.6-169.100111.8A58 R1422 H1424 E1448A58-M1446 HydrophobicContact CB-CE 4.38Å; R1422-M1446 HydrophobicContact CB-SD 4.03Å; R1422-M1446 WeakPolarHBondContact O-CB 3.19Å; H1424-M1446 PolarHBondContact N-O 2.82Å; M1446-E1448 VanDerWaalsContact C-OE2 3.22Å; M1446-E1448 VanDerWaalsContact CA-OE2 3.27Å; M1446-E1448 WeakPolarHBondContact CA-OE2 3.25Å; M1446-E1448 HydrophobicContact CB-CB 4.47Å; M1446-E1448 WeakPolarHBondContact CB-OE2 3.48Å; M1446-E1448 PolarHBondContact N-OE2 2.59Å; M1446-E1448 PolarHBondContact O-N 3.15Å
1447C81.4Confident78.7Confident1 Ų154.5 Ų54.51%0.00727%0.272CS..SBendtrans56.632.8-173.6-51.70000113.7N1425 A1427 C1436 C1438 F1443N1425-C1447 PolarHBondContact ND2-O 3.47Å; A1427-C1447 HydrophobicContact CB-CB 3.76Å; A1427-C1447 WeakPolarHBondContact CB-SG 3.14Å; C1436-C1447 VanDerWaalsContact CB-SG 3.5Å; C1438-C1447 WeakPolarHBondContact CA-SG 3.23Å; C1438-C1447 HydrophobicContact CB-CB 3.84Å; C1438-C1447 WeakPolarHBondContact CB-SG 3.5Å; C1438-C1447 PolarHBondContact N-SG 3.01Å; C1438-C1447 WeakPolarHBondContact SG-CA 3.45Å; C1438-C1447 WeakPolarHBondContact SG-CB 3.47Å; C1438-C1447 CovalentContact SG-SG 2.04Å; C1438-C1447 PolarHBondContact SG-SG 3.06Å; F1443-C1447 CarbonylContact O-C 3.54Å
1448E79.6Confident78.6Confident67 Ų6756.8 Ų56.831%0.31328%0.279SS..  trans-81.6-21.4-170.569.6-82-157.300114F1443 G1444 S1445 M1446F1443-E1448 PolarHBondContact O-N 3.01Å; G1444-E1448 VanDerWaalsContact CA-OE2 3.31Å; G1444-E1448 WeakPolarHBondContact CA-OE2 3.4Å; S1445-E1448 PolarHBondContact N-OE2 3.2Å; M1446-E1448 VanDerWaalsContact C-OE2 3.22Å; M1446-E1448 VanDerWaalsContact CA-OE2 3.27Å; M1446-E1448 WeakPolarHBondContact CA-OE2 3.25Å; M1446-E1448 HydrophobicContact CB-CB 4.47Å; M1446-E1448 WeakPolarHBondContact CB-OE2 3.48Å; M1446-E1448 PolarHBondContact N-OE2 2.59Å; M1446-E1448 PolarHBondContact O-N 3.15Å
1449F81.9Confident78.2Confident112 Ų11260.5 Ų60.549%0.49129%0.293SS..EExtended strand (participates in β ladder)trans-107.2138.6-177.7-56.3-66.3000112.4Y1442 F1443Y1442-F1449 CarbonylContact C-O 3.34Å; Y1442-F1449 WeakPolarHBondContact CA-O 3.26Å; F1443-F1449 HydrophobicContact CD1-CB 3.79Å; F1443-F1449 HydrophobicContact CE1-CB 3.44Å; F1443-F1449 VanDerWaalsContact CE1-CB 3.44Å; F1443-F1449 HydrophobicContact CE1-CG 4.44Å; F1443-F1449 HydrophobicContact CE2-CB 4.4Å; F1443-F1449 HydrophobicContact CE2-CD2 4.45Å; F1443-F1449 HydrophobicContact CG-CB 4.41Å; F1443-F1449 HydrophobicContact CZ-CB 3.79Å; F1443-F1449 HydrophobicContact CZ-CD2 4.48Å; F1443-F1449 HydrophobicContact CZ-CG 4.33Å; F1443-F1449 PolarHBondContact N-O 2.8Å; F1443-F1449 PolarHBondContact O-N 3.35Å
1450R83.8Confident78Confident155 Ų15556.6 Ų56.659%0.58528%0.276SS*.EExtended strand (participates in β ladder)trans-81.7144.4166.1-169.8-179.4-172.4-162.5-1.6109.3G1441 Y1442 F1443 P1474G1441-R1450 WeakPolarHBondContact O-CA 3.05Å; Y1442-R1450 HydrophobicContact CD1-CB 4.49Å; Y1442-R1450 HydrophobicContact CE1-CB 4.35Å; F1443-R1450 WeakPolarHBondContact CE1-O 3.43Å; R1450-P1474 HydrophobicContact CG-CB 4.26Å; R1450-P1474 HydrophobicContact CG-CG 4.16Å
1451C82.7Confident77.7Confident12 Ų1256.6 Ų56.68%0.08129%0.286CS..PPolyproline II helixtrans-54.2141.3-176.7-64.10000113.4G1441 C1460 P1474G1441-C1451 VanDerWaalsContact C-SG 3.5Å; G1441-C1451 PolarHBondContact O-N 3.18Å; C1451-C1460 WeakPolarHBondContact CA-SG 3.03Å; C1451-C1460 HydrophobicContact CB-CB 3.72Å; C1451-C1460 WeakPolarHBondContact CB-SG 3.3Å; C1451-C1460 WeakPolarHBondContact SG-CA 3.13Å; C1451-C1460 WeakPolarHBondContact SG-CB 3.32Å; C1451-C1460 CovalentContact SG-SG 2.03Å; C1451-C1460 PolarHBondContact SG-SG 2.04Å; C1451-P1474 HydrophobicContact CB-CB 4.08Å
1452P80.2Confident77.6Confident74 Ų7461 Ų6148%0.48131%0.305SS..PPolyproline II helixtrans-68.6154.2175.330.2-34.7000111.2T1455P1452-T1455 WeakPolarHBondContact CD-OG1 3.33Å; P1452-T1455 WeakPolarHBondContact CG-OG1 3.14Å; P1452-T1455 PolarHBondContact O-N 3.08Å; P1452-T1455 VanDerWaalsContact O-N 3.14Å; P1452-T1455 PolarHBondContact O-OG1 2.87Å
1453E76.7Confident77.2Confident178 Ų17865.3 Ų65.383%0.83233%0.329SS*.THydrogen-bonded Turntrans-56.3142-178.4-63.8-154.2138.100112.3T1455E1453-T1455 VanDerWaalsContact C-N 3.34Å
1454G76.2Confident77.2Confident34 Ų3463.2 Ų63.235%0.35132%0.322SS..THydrogen-bonded Turntrans84.8-0.9-172.800000114.8M1463 C1464G1454-M1463 CarbonylContact O-C 3.53Å; G1454-M1463 VanDerWaalsContact O-CA 3.3Å; G1454-M1463 WeakPolarHBondContact O-CA 3.48Å; G1454-C1464 PolarHBondContact O-N 3Å
1455T81.8Confident77.4Confident29 Ų2967.7 Ų67.718%0.17834%0.342CS..EExtended strand (participates in β ladder)trans-131.5148.8177.365.70000113.7P1452 E1453 K1462P1452-T1455 WeakPolarHBondContact CD-OG1 3.33Å; P1452-T1455 WeakPolarHBondContact CG-OG1 3.14Å; P1452-T1455 PolarHBondContact O-N 3.08Å; P1452-T1455 VanDerWaalsContact O-N 3.14Å; P1452-T1455 PolarHBondContact O-OG1 2.87Å; E1453-T1455 VanDerWaalsContact C-N 3.34Å; T1455-K1462 CarbonylContact C-O 2.94Å; T1455-K1462 VanDerWaalsContact CA-O 3.29Å; T1455-K1462 WeakPolarHBondContact CA-O 3.47Å
1456Y84.8Confident78Confident50 Ų5066.8 Ų66.820%0.19634%0.336CS..EExtended strand (participates in β ladder)trans-150.5171.4-177.980.2-83.5000114.3C1460 S1461 K1462 M1463 P1474 T1476Y1456-C1460 CarbonylContact O-C 3.57Å; Y1456-C1460 WeakPolarHBondContact O-CA 3.49Å; Y1456-S1461 PolarHBondContact O-N 3.11Å; Y1456-K1462 HydrophobicContact CD1-CB 3.73Å; Y1456-K1462 WeakPolarHBondContact CD1-O 3.49Å; Y1456-K1462 HydrophobicContact CD2-CB 4.47Å; Y1456-K1462 HydrophobicContact CD2-CD 4.15Å; Y1456-K1462 HydrophobicContact CE1-CB 3.45Å; Y1456-K1462 VanDerWaalsContact CE1-CB 3.45Å; Y1456-K1462 HydrophobicContact CE1-CD 4.15Å; Y1456-K1462 HydrophobicContact CE1-CG 4.46Å; Y1456-K1462 HydrophobicContact CE2-CB 4.25Å; Y1456-K1462 HydrophobicContact CE2-CD 3.51Å; Y1456-K1462 HydrophobicContact CG-CB 4.25Å; Y1456-K1462 PolarHBondContact N-O 3.09Å; Y1456-K1462 PolarHBondContact O-N 3.04Å; Y1456-M1463 WeakPolarHBondContact CE1-O 3.34Å; Y1456-P1474 CarbonylContact C-O 3.17Å; Y1456-P1474 WeakPolarHBondContact CA-O 3.16Å; Y1456-P1474 WeakPolarHBondContact CB-O 2.98Å; Y1456-T1476 VanDerWaalsContact CD2-C 3.44Å; Y1456-T1476 VanDerWaalsContact CE2-O 3.28Å; Y1456-T1476 WeakPolarHBondContact CE2-O 3.21Å
1457G74.3Confident77.9Confident0 Ų069.4 Ų69.40%035%0.35CS..SBendtrans86.4-166.7174.100000114G1441 Y1459 C1460 P1474G1441-G1457 PolarHBondContact N-O 2.87Å; G1441-G1457 VanDerWaalsContact N-O 3.13Å; G1457-Y1459 PolarHBondContact O-N 3.45Å; G1457-C1460 PolarHBondContact O-N 3.38Å; G1457-C1460 VanDerWaalsContact O-N 3.11Å; G1457-P1474 PolarHBondContact N-O 2.02Å
1458W72.1Confident77.3Confident69 Ų6973.4 Ų73.426%0.26137%0.371SS..G310 helixtrans-59.2123.6176.7-163.174.8000112E53 C1438 E1440 C1460 S1461E53-W1458 WeakPolarHBondContact OE1-CZ3 3.09Å; E53-W1458 WeakPolarHBondContact OE2-CH2 3.44Å; C1438-W1458 VanDerWaalsContact O-CD1 3.3Å; C1438-W1458 PolarHBondContact O-NE1 2.9Å; E1440-W1458 HydrophobicContact CG-CB 4.16Å; E1440-W1458 PolarHBondContact OE1-N 2.94Å; W1458-C1460 PolarHBondContact O-N 3.42Å; W1458-C1460 VanDerWaalsContact O-N 3.07Å; W1458-S1461 WeakPolarHBondContact O-CB 3.4Å; W1458-S1461 PolarHBondContact O-N 2.97Å; W1458-S1461 PolarHBondContact O-OG 2.03Å
1459Y71.9Confident76.6Confident81 Ų8172.8 Ų72.832%0.31838%0.382SS..G310 helixtrans44.432.6-169.8-75.1-96.5000114.9C1436 C1438 F1443 G1457 S1461C1436-Y1459 PolarHBondContact O-OH 3.4Å; C1438-Y1459 HydrophobicContact CB-CE2 4.1Å; C1438-Y1459 VanDerWaalsContact SG-CZ 3.58Å; C1438-Y1459 PolarHBondContact SG-OH 3.5Å; C1438-Y1459 VanDerWaalsContact SG-OH 3.37Å; F1443-Y1459 HydrophobicContact CB-CD1 4Å; G1457-Y1459 PolarHBondContact O-N 3.45Å; Y1459-S1461 PolarHBondContact O-N 3.26Å; Y1459-S1461 VanDerWaalsContact O-N 3.16Å
1460C75.9Confident76.3Confident18 Ų1868.1 Ų68.112%0.12237%0.365CS..G310 helixtrans60.125.8175.4-38.40000114.1F1443 C1451 Y1456 G1457 W1458 K1462F1443-C1460 WeakPolarHBondContact CD1-SG 3.24Å; C1451-C1460 WeakPolarHBondContact CA-SG 3.03Å; C1451-C1460 HydrophobicContact CB-CB 3.72Å; C1451-C1460 WeakPolarHBondContact CB-SG 3.3Å; C1451-C1460 WeakPolarHBondContact SG-CA 3.13Å; C1451-C1460 WeakPolarHBondContact SG-CB 3.32Å; C1451-C1460 CovalentContact SG-SG 2.03Å; C1451-C1460 PolarHBondContact SG-SG 2.04Å; Y1456-C1460 CarbonylContact O-C 3.57Å; Y1456-C1460 WeakPolarHBondContact O-CA 3.49Å; G1457-C1460 PolarHBondContact O-N 3.38Å; G1457-C1460 VanDerWaalsContact O-N 3.11Å; W1458-C1460 PolarHBondContact O-N 3.42Å; W1458-C1460 VanDerWaalsContact O-N 3.07Å; C1460-K1462 PolarHBondContact O-N 2.03Å; C1460-K1462 VanDerWaalsContact O-N 3.17Å
1461S75Confident76Confident88 Ų8862.8 Ų62.862%0.61535%0.351SS*.  trans-73.3-2.1-168.952.90000115.8Y1456 W1458 Y1459Y1456-S1461 PolarHBondContact O-N 3.11Å; W1458-S1461 WeakPolarHBondContact O-CB 3.4Å; W1458-S1461 PolarHBondContact O-N 2.97Å; W1458-S1461 PolarHBondContact O-OG 2.03Å; Y1459-S1461 PolarHBondContact O-N 3.26Å; Y1459-S1461 VanDerWaalsContact O-N 3.16Å
1462K76.7Confident76Confident93 Ų9362.9 Ų62.940%0.40435%0.352SS..EExtended strand (participates in β ladder)trans-121134-179.4-57.9170.2-173.8165.10110.3T1455 Y1456 C1460T1455-K1462 CarbonylContact C-O 2.94Å; T1455-K1462 VanDerWaalsContact CA-O 3.29Å; T1455-K1462 WeakPolarHBondContact CA-O 3.47Å; Y1456-K1462 HydrophobicContact CD1-CB 3.73Å; Y1456-K1462 WeakPolarHBondContact CD1-O 3.49Å; Y1456-K1462 HydrophobicContact CD2-CB 4.47Å; Y1456-K1462 HydrophobicContact CD2-CD 4.15Å; Y1456-K1462 HydrophobicContact CE1-CB 3.45Å; Y1456-K1462 VanDerWaalsContact CE1-CB 3.45Å; Y1456-K1462 HydrophobicContact CE1-CD 4.15Å; Y1456-K1462 HydrophobicContact CE1-CG 4.46Å; Y1456-K1462 HydrophobicContact CE2-CB 4.25Å; Y1456-K1462 HydrophobicContact CE2-CD 3.51Å; Y1456-K1462 HydrophobicContact CG-CB 4.25Å; Y1456-K1462 PolarHBondContact N-O 3.09Å; Y1456-K1462 PolarHBondContact O-N 3.04Å; C1460-K1462 PolarHBondContact O-N 2.03Å; C1460-K1462 VanDerWaalsContact O-N 3.17Å
1463M74.8Confident75.9Confident145 Ų14561.2 Ų61.271%0.71434%0.339SS*.EExtended strand (participates in β ladder)trans-77.1145167.5-83.894.791.600112.1G1454 Y1456G1454-M1463 CarbonylContact O-C 3.53Å; G1454-M1463 VanDerWaalsContact O-CA 3.3Å; G1454-M1463 WeakPolarHBondContact O-CA 3.48Å; Y1456-M1463 WeakPolarHBondContact CE1-O 3.34Å
1464C78.1Confident76.1Confident23 Ų2353.5 Ų53.516%0.15530%0.304CS..  trans-80131.6176.2-61.90000111.7G1454 C1466 C1472G1454-C1464 PolarHBondContact O-N 3Å; C1464-C1466 PolarHBondContact O-N 3.3Å; C1464-C1472 HydrophobicContact CB-CB 3.56Å; C1464-C1472 WeakPolarHBondContact CB-SG 3.26Å; C1464-C1472 WeakPolarHBondContact SG-CB 3Å; C1464-C1472 CovalentContact SG-SG 2.02Å; C1464-C1472 PolarHBondContact SG-SG 2.87Å
1465N75.9Confident76.3Confident112 Ų11256.2 Ų56.260%0.59931%0.306SS*.  trans-101.145-176.7-69.5-45000112.3K1489N1465-K1489 WeakPolarHBondContact O-CB 3.46Å; N1465-K1489 WeakPolarHBondContact O-CG 3.41Å
1466C80.2Confident76.3Confident23 Ų2359.1 Ų59.116%0.15532%0.324CS..  trans-90.6126.9-176.8-55.70000111.3C1464 A1470 C1479C1464-C1466 PolarHBondContact O-N 3.3Å; C1466-A1470 HydrophobicContact CB-CB 4.13Å; C1466-A1470 VanDerWaalsContact CB-O 3.25Å; C1466-A1470 WeakPolarHBondContact CB-O 3.03Å; C1466-C1479 WeakPolarHBondContact CA-SG 3.34Å; C1466-C1479 HydrophobicContact CB-CB 3.86Å; C1466-C1479 WeakPolarHBondContact CB-SG 3.47Å; C1466-C1479 VanDerWaalsContact SG-CA 3.57Å; C1466-C1479 WeakPolarHBondContact SG-CB 3.41Å; C1466-C1479 CovalentContact SG-SG 2.04Å; C1466-C1479 PolarHBondContact SG-SG 3.23Å
1467L70.9Confident76Confident93 Ų9357.3 Ų57.349%0.48732%0.321SS..SBendtrans-90.1173.1179.3-58.8179.2000111.3G1469 A1470 K1489 E1491L1467-G1469 PolarHBondContact O-N 3.42Å; L1467-A1470 PolarHBondContact O-N 3.26Å; L1467-A1470 VanDerWaalsContact O-N 3.11Å; L1467-K1489 WeakPolarHBondContact CB-O 3.23Å; L1467-K1489 HydrophobicContact CG-CB 4.44Å; L1467-K1489 PolarHBondContact N-O 2.93Å; L1467-E1491 HydrophobicContact CD1-CB 4.08Å
1468N68.9Low76.3Confident86 Ų8663 Ų6346%0.4635%0.348SS..THydrogen-bonded Turntrans5521.7-179.7-60.1-55.3000114.2A1470 F1485 C1490N1468-A1470 VanDerWaalsContact C-N 3.33Å; N1468-A1470 PolarHBondContact O-N 2.03Å; N1468-F1485 HydrophobicContact CB-CD1 4.16Å; N1468-F1485 HydrophobicContact CB-CE1 4.04Å; N1468-F1485 HydrophobicContact CB-CZ 4.29Å; N1468-F1485 VanDerWaalsContact CG-CE1 3.5Å; N1468-F1485 WeakPolarHBondContact ND2-CD1 3.04Å; N1468-F1485 WeakPolarHBondContact ND2-CE1 3.36Å; N1468-C1490 PolarHBondContact ND2-O 3.22Å
1469G65.2Low76.8Confident53 Ų5360.5 Ų60.555%0.54634%0.34SS..THydrogen-bonded Turntrans63.833.7-177.900000113.6L1467 K1482L1467-G1469 PolarHBondContact O-N 3.42Å; G1469-K1482 WeakPolarHBondContact O-CE 3.07Å; G1469-K1482 PolarHBondContact O-NZ 2.9Å
1470A76.6Confident77.1Confident14 Ų1461.9 Ų61.912%0.11635%0.349CS..  trans-72.9145.7167.300000111C1466 L1467 N1468 Q1480 C1490C1466-A1470 HydrophobicContact CB-CB 4.13Å; C1466-A1470 VanDerWaalsContact CB-O 3.25Å; C1466-A1470 WeakPolarHBondContact CB-O 3.03Å; L1467-A1470 PolarHBondContact O-N 3.26Å; L1467-A1470 VanDerWaalsContact O-N 3.11Å; N1468-A1470 VanDerWaalsContact C-N 3.33Å; N1468-A1470 PolarHBondContact O-N 2.03Å; A1470-Q1480 WeakPolarHBondContact CB-O 3.44Å; A1470-C1490 HydrophobicContact CB-CB 4.01Å; A1470-C1490 WeakPolarHBondContact CB-SG 3.34Å
1471S76.3Confident77.3Confident43 Ų4361.2 Ų61.230%0.30135%0.345SS..EExtended strand (participates in β ladder)trans-81.8173.9171.357.60000110.8C1479 Q1480S1471-C1479 CarbonylContact O-C 3.38Å; S1471-C1479 WeakPolarHBondContact O-CA 3Å; S1471-Q1480 PolarHBondContact O-N 2.94Å
1472C82.6Confident77.3Confident15 Ų1562.3 Ų62.310%0.10134%0.339CS..EExtended strand (participates in β ladder)trans-127.2154.4-179.651.70000111.7C1464 P1474 Q1478C1464-C1472 HydrophobicContact CB-CB 3.56Å; C1464-C1472 WeakPolarHBondContact CB-SG 3.26Å; C1464-C1472 WeakPolarHBondContact SG-CB 3Å; C1464-C1472 CovalentContact SG-SG 2.02Å; C1464-C1472 PolarHBondContact SG-SG 2.87Å; C1472-P1474 WeakPolarHBondContact O-CD 3.49Å; C1472-Q1478 CarbonylContact C-O 3.55Å; C1472-Q1478 WeakPolarHBondContact CA-O 3.03Å
1473D79.1Confident77.5Confident39 Ų3960.8 Ų60.821%0.20934%0.338CS..  trans-68.9125.4166.6-178.4-97.3000111K1475 T1476 G1477 Q1478D1473-K1475 PolarHBondContact O-N 2.96Å; D1473-K1475 VanDerWaalsContact O-N 3.17Å; D1473-K1475 WeakPolarHBondContact OD1-CA 3.24Å; D1473-K1475 VanDerWaalsContact OD1-CB 3.28Å; D1473-K1475 WeakPolarHBondContact OD1-CB 2.98Å; D1473-K1475 PolarHBondContact OD1-N 3.03Å; D1473-T1476 PolarHBondContact OD1-N 2.96Å; D1473-G1477 VanDerWaalsContact O-CA 3.29Å; D1473-G1477 WeakPolarHBondContact O-CA 3.47Å; D1473-G1477 PolarHBondContact O-N 2.85Å; D1473-Q1478 PolarHBondContact N-O 3.4Å
1474P79.9Confident77.7Confident15 Ų1554.1 Ų54.110%0.09731%0.306CS..THydrogen-bonded Turntrans-59-24.1179.7-34.743.2000116.2G1441 R1450 C1451 Y1456 G1457 C1472G1441-P1474 WeakPolarHBondContact CA-O 3.39Å; G1441-P1474 PolarHBondContact N-O 2.93Å; R1450-P1474 HydrophobicContact CG-CB 4.26Å; R1450-P1474 HydrophobicContact CG-CG 4.16Å; C1451-P1474 HydrophobicContact CB-CB 4.08Å; Y1456-P1474 CarbonylContact C-O 3.17Å; Y1456-P1474 WeakPolarHBondContact CA-O 3.16Å; Y1456-P1474 WeakPolarHBondContact CB-O 2.98Å; G1457-P1474 PolarHBondContact N-O 2.02Å; C1472-P1474 WeakPolarHBondContact O-CD 3.49Å
1475K81Confident77.8Confident91 Ų9155.2 Ų55.240%0.39631%0.309SS..THydrogen-bonded Turntrans-84.5-58.3178.2-50.6-150.6168.9-171.20110.5E1440 D1473E1440-K1475 HydrophobicContact CB-CB 4.42Å; E1440-K1475 VanDerWaalsContact O-CD 3.24Å; E1440-K1475 WeakPolarHBondContact O-CD 3.3Å; E1440-K1475 VanDerWaalsContact O-CE 3.23Å; E1440-K1475 WeakPolarHBondContact O-CE 3.29Å; E1440-K1475 VanDerWaalsContact O-CG 3.23Å; E1440-K1475 WeakPolarHBondContact O-CG 3.37Å; D1473-K1475 PolarHBondContact O-N 2.96Å; D1473-K1475 VanDerWaalsContact O-N 3.17Å; D1473-K1475 WeakPolarHBondContact OD1-CA 3.24Å; D1473-K1475 VanDerWaalsContact OD1-CB 3.28Å; D1473-K1475 WeakPolarHBondContact OD1-CB 2.98Å; D1473-K1475 PolarHBondContact OD1-N 3.03Å
1476T83Confident77.9Confident90 Ų9051.2 Ų51.255%0.55229%0.289SS*.THydrogen-bonded Turntrans-93.5-21-168.164.50000114.3Y1456 D1473 Q1478Y1456-T1476 VanDerWaalsContact CD2-C 3.44Å; Y1456-T1476 VanDerWaalsContact CE2-O 3.28Å; Y1456-T1476 WeakPolarHBondContact CE2-O 3.21Å; D1473-T1476 PolarHBondContact OD1-N 2.96Å; T1476-Q1478 VanDerWaalsContact C-N 3.29Å; T1476-Q1478 WeakPolarHBondContact OG1-CB 2.96Å; T1476-Q1478 PolarHBondContact OG1-N 3.31Å
1477G77Confident77.7Confident12 Ų1251.8 Ų51.812%0.12430%0.3CS..  trans81.22.9-172.100000114.4D1473 C1479D1473-G1477 VanDerWaalsContact O-CA 3.29Å; D1473-G1477 WeakPolarHBondContact O-CA 3.47Å; D1473-G1477 PolarHBondContact O-N 2.85Å; G1477-C1479 PolarHBondContact O-N 2.87Å
1478Q81.1Confident77.7Confident121 Ų12154.3 Ų54.357%0.56531%0.309SS*.  trans-64.6129.6-177.6-173.2176.223.100111.6C1472 D1473 T1476C1472-Q1478 CarbonylContact C-O 3.55Å; C1472-Q1478 WeakPolarHBondContact CA-O 3.03Å; D1473-Q1478 PolarHBondContact N-O 3.4Å; T1476-Q1478 VanDerWaalsContact C-N 3.29Å; T1476-Q1478 WeakPolarHBondContact OG1-CB 2.96Å; T1476-Q1478 PolarHBondContact OG1-N 3.31Å
1479C83.6Confident78Confident15 Ų1555.2 Ų55.210%0.10131%0.309CS..EExtended strand (participates in β ladder)trans-77137.5-174.1-58.90000113.3C1466 S1471 G1477 E1488 C1490C1466-C1479 WeakPolarHBondContact CA-SG 3.34Å; C1466-C1479 HydrophobicContact CB-CB 3.86Å; C1466-C1479 WeakPolarHBondContact CB-SG 3.47Å; C1466-C1479 VanDerWaalsContact SG-CA 3.57Å; C1466-C1479 WeakPolarHBondContact SG-CB 3.41Å; C1466-C1479 CovalentContact SG-SG 2.04Å; C1466-C1479 PolarHBondContact SG-SG 3.23Å; S1471-C1479 CarbonylContact O-C 3.38Å; S1471-C1479 WeakPolarHBondContact O-CA 3Å; G1477-C1479 PolarHBondContact O-N 2.87Å; C1479-E1488 PolarHBondContact SG-O 3.1Å; C1479-E1488 VanDerWaalsContact SG-O 3.41Å; C1479-C1490 VanDerWaalsContact CB-SG 3.56Å
1480Q77.2Confident78.7Confident111 Ų11152.7 Ų52.752%0.51928%0.283SS..EExtended strand (participates in β ladder)trans-98.293174.6-62.5-170.76.700109.7A1470 S1471A1470-Q1480 WeakPolarHBondContact CB-O 3.44Å; S1471-Q1480 PolarHBondContact O-N 2.94Å
1481C79.4Confident78.7Confident4 Ų456.6 Ų56.63%0.02730%0.299CS..PPolyproline II helixtrans-69.3133.8-173-52.20000113.1F1485 C1490 N1502C1481-F1485 HydrophobicContact CB-CB 4.25Å; C1481-F1485 WeakPolarHBondContact CB-O 3.46Å; C1481-C1490 WeakPolarHBondContact CA-SG 3.48Å; C1481-C1490 HydrophobicContact CB-CB 3.72Å; C1481-C1490 WeakPolarHBondContact CB-SG 3.03Å; C1481-C1490 PolarHBondContact N-SG 2.87Å; C1481-C1490 WeakPolarHBondContact SG-CA 3.27Å; C1481-C1490 WeakPolarHBondContact SG-CB 3.41Å; C1481-C1490 CovalentContact SG-SG 2.03Å; C1481-C1490 PolarHBondContact SG-SG 2.97Å; C1481-N1502 VanDerWaalsContact CB-OD1 3.31Å; C1481-N1502 WeakPolarHBondContact CB-OD1 3.25Å; C1481-N1502 PolarHBondContact SG-OD1 3.37Å; C1481-N1502 VanDerWaalsContact SG-OD1 3.34Å
1482K76.3Confident78.8Confident111 Ų11157.3 Ų57.348%0.48330%0.304SS..PPolyproline II helixtrans-60.3153169.3-72.6169.6174.3164.10110.4G1469 G1484 F1485G1469-K1482 WeakPolarHBondContact O-CE 3.07Å; G1469-K1482 PolarHBondContact O-NZ 2.9Å; K1482-G1484 PolarHBondContact O-N 3.09Å; K1482-F1485 PolarHBondContact O-N 2.04Å; K1482-F1485 VanDerWaalsContact O-N 3.14Å
1483P80.8Confident78.4Confident60 Ų6065.8 Ų65.839%0.3933%0.334SS..THydrogen-bonded Turntrans-49.8136.6175.2-27.334.9000112.3G1500 V1501 A1517P1483-G1500 WeakPolarHBondContact CA-O 3.12Å; P1483-V1501 HydrophobicContact CG-CG2 4.02Å; P1483-A1517 HydrophobicContact CB-CB 4.1Å; P1483-A1517 WeakPolarHBondContact CB-O 3Å
1484G77.9Confident78.3Confident5 Ų564.6 Ų64.65%0.05233%0.328CS..THydrogen-bonded Turntrans91.5-5.6-175.500000115.6K1482 R1493 C1494 G1500 S1516K1482-G1484 PolarHBondContact O-N 3.09Å; G1484-R1493 CarbonylContact O-C 3.37Å; G1484-R1493 WeakPolarHBondContact O-CA 3.35Å; G1484-C1494 VanDerWaalsContact CA-SG 3.5Å; G1484-C1494 PolarHBondContact O-N 2.96Å; G1484-C1494 PolarHBondContact O-SG 3.11Å; G1484-G1500 PolarHBondContact N-O 3.25Å; G1484-S1516 WeakPolarHBondContact CA-O 3.02Å; G1484-S1516 PolarHBondContact N-O 3.41Å
1485F80.7Confident78.1Confident46 Ų4670.4 Ų70.420%0.20235%0.354CS..EExtended strand (participates in β ladder)trans-125155.6-179.4-62.7-91.3000113.3N1468 C1481 K1482 C1490 S1492 R1493 N1502N1468-F1485 HydrophobicContact CB-CD1 4.16Å; N1468-F1485 HydrophobicContact CB-CE1 4.04Å; N1468-F1485 HydrophobicContact CB-CZ 4.29Å; N1468-F1485 VanDerWaalsContact CG-CE1 3.5Å; N1468-F1485 WeakPolarHBondContact ND2-CD1 3.04Å; N1468-F1485 WeakPolarHBondContact ND2-CE1 3.36Å; C1481-F1485 HydrophobicContact CB-CB 4.25Å; C1481-F1485 WeakPolarHBondContact CB-O 3.46Å; K1482-F1485 PolarHBondContact O-N 2.04Å; K1482-F1485 VanDerWaalsContact O-N 3.14Å; F1485-C1490 HydrophobicContact CB-CB 4.38Å; F1485-S1492 CarbonylContact C-O 3.31Å; F1485-S1492 WeakPolarHBondContact CA-O 3.39Å; F1485-R1493 HydrophobicContact CD1-CG 4.4Å; F1485-R1493 HydrophobicContact CE1-CG 4.05Å; F1485-N1502 WeakPolarHBondContact O-CA 3.33Å; F1485-N1502 PolarHBondContact O-N 3.29Å
1486S77.7Confident77.7Confident28 Ų2871.3 Ų71.320%0.19637%0.369CS..EExtended strand (participates in β ladder)trans-157.9171.3-175.759.80000111.4C1490 E1491 S1492S1486-C1490 CarbonylContact O-C 3.55Å; S1486-C1490 WeakPolarHBondContact O-CA 2.99Å; S1486-E1491 PolarHBondContact O-N 3.08Å; S1486-S1492 PolarHBondContact N-O 2.96Å; S1486-S1492 WeakPolarHBondContact O-CB 3.43Å; S1486-S1492 PolarHBondContact O-N 3.21Å; S1486-S1492 PolarHBondContact OG-O 2.93Å
1487G75.7Confident77.1Confident36 Ų3670.1 Ų70.137%0.37136%0.359SS..SBendtrans100.9160.9-173.800000112.2K1489 C1490 E1491G1487-K1489 PolarHBondContact O-N 3.27Å; G1487-K1489 VanDerWaalsContact O-N 3.13Å; G1487-C1490 PolarHBondContact O-N 3.11Å; G1487-E1491 VanDerWaalsContact C-OE2 3.24Å; G1487-E1491 WeakPolarHBondContact CA-OE2 3.37Å
1488E72.4Confident77.4Confident145 Ų14574.2 Ų74.268%0.67837%0.371SS*.THydrogen-bonded Turntrans-60.3-25.1-174.5-74-68.2118.200113.2C1479 E1491C1479-E1488 PolarHBondContact SG-O 3.1Å; C1479-E1488 VanDerWaalsContact SG-O 3.41Å; E1488-E1491 PolarHBondContact N-OE2 3.47Å
1489K75.1Confident77.5Confident105 Ų10571.5 Ų71.546%0.45736%0.356SS..THydrogen-bonded Turntrans-11612.2176.4-59.1-179.2-175.6174.70112.3N1465 L1467 G1487 E1491N1465-K1489 WeakPolarHBondContact O-CB 3.46Å; N1465-K1489 WeakPolarHBondContact O-CG 3.41Å; L1467-K1489 WeakPolarHBondContact CB-O 3.23Å; L1467-K1489 HydrophobicContact CG-CB 4.44Å; L1467-K1489 PolarHBondContact N-O 2.93Å; G1487-K1489 PolarHBondContact O-N 3.27Å; G1487-K1489 VanDerWaalsContact O-N 3.13Å; K1489-E1491 VanDerWaalsContact C-OE2 3.3Å; K1489-E1491 WeakPolarHBondContact CA-OE2 3.28Å; K1489-E1491 PolarHBondContact N-OE2 3.21Å; K1489-E1491 PolarHBondContact O-N 3.4Å
1490C79.9Confident77Confident1 Ų171.2 Ų71.21%0.00736%0.355CS..SBendtrans59.431.1-172.8-48.60000114N1468 A1470 C1479 C1481 F1485 S1486 G1487N1468-C1490 PolarHBondContact ND2-O 3.22Å; A1470-C1490 HydrophobicContact CB-CB 4.01Å; A1470-C1490 WeakPolarHBondContact CB-SG 3.34Å; C1479-C1490 VanDerWaalsContact CB-SG 3.56Å; C1481-C1490 WeakPolarHBondContact CA-SG 3.48Å; C1481-C1490 HydrophobicContact CB-CB 3.72Å; C1481-C1490 WeakPolarHBondContact CB-SG 3.03Å; C1481-C1490 PolarHBondContact N-SG 2.87Å; C1481-C1490 WeakPolarHBondContact SG-CA 3.27Å; C1481-C1490 WeakPolarHBondContact SG-CB 3.41Å; C1481-C1490 CovalentContact SG-SG 2.03Å; C1481-C1490 PolarHBondContact SG-SG 2.97Å; F1485-C1490 HydrophobicContact CB-CB 4.38Å; S1486-C1490 CarbonylContact O-C 3.55Å; S1486-C1490 WeakPolarHBondContact O-CA 2.99Å; G1487-C1490 PolarHBondContact O-N 3.11Å
1491E76.8Confident76.9Confident95 Ų9569.9 Ų69.944%0.44436%0.355SS..  trans-75.1-26.9-175.266.2-88.7-142.100114.1L1467 S1486 G1487 E1488 K1489L1467-E1491 HydrophobicContact CD1-CB 4.08Å; S1486-E1491 PolarHBondContact O-N 3.08Å; G1487-E1491 VanDerWaalsContact C-OE2 3.24Å; G1487-E1491 WeakPolarHBondContact CA-OE2 3.37Å; E1488-E1491 PolarHBondContact N-OE2 3.47Å; K1489-E1491 VanDerWaalsContact C-OE2 3.3Å; K1489-E1491 WeakPolarHBondContact CA-OE2 3.28Å; K1489-E1491 PolarHBondContact N-OE2 3.21Å; K1489-E1491 PolarHBondContact O-N 3.4Å
1492S77.7Confident76.5Confident58 Ų5872.8 Ų72.841%0.40637%0.37SS..EExtended strand (participates in β ladder)trans-102.3131.3-172.8-64.80000111.8F1485 S1486F1485-S1492 CarbonylContact C-O 3.31Å; F1485-S1492 WeakPolarHBondContact CA-O 3.39Å; S1486-S1492 PolarHBondContact N-O 2.96Å; S1486-S1492 WeakPolarHBondContact O-CB 3.43Å; S1486-S1492 PolarHBondContact O-N 3.21Å; S1486-S1492 PolarHBondContact OG-O 2.93Å
1493R74Confident76.7Confident194 Ų19468.1 Ų68.173%0.73235%0.351SS*.EExtended strand (participates in β ladder)trans-67.1158.4164.7-65-171.9-176.1-151.11.2110.3G1484 F1485G1484-R1493 CarbonylContact O-C 3.37Å; G1484-R1493 WeakPolarHBondContact O-CA 3.35Å; F1485-R1493 HydrophobicContact CD1-CG 4.4Å; F1485-R1493 HydrophobicContact CE1-CG 4.05Å
1494C78Confident76.6Confident14 Ų1474.8 Ų74.810%0.09537%0.368CS..PPolyproline II helixtrans-57.7144.8175.2-62.40000112.8G1484 R1498 C1503G1484-C1494 VanDerWaalsContact CA-SG 3.5Å; G1484-C1494 PolarHBondContact O-N 2.96Å; G1484-C1494 PolarHBondContact O-SG 3.11Å; C1494-R1498 VanDerWaalsContact CB-O 3.29Å; C1494-R1498 WeakPolarHBondContact CB-O 3.05Å; C1494-C1503 WeakPolarHBondContact CA-SG 3.16Å; C1494-C1503 HydrophobicContact CB-CB 3.75Å; C1494-C1503 WeakPolarHBondContact CB-SG 3.05Å; C1494-C1503 VanDerWaalsContact SG-CA 3.58Å; C1494-C1503 WeakPolarHBondContact SG-CB 3.01Å; C1494-C1503 CovalentContact SG-SG 2.03Å; C1494-C1503 PolarHBondContact SG-SG 2.92Å
1495Q74.4Confident76.6Confident137 Ų13778.9 Ų78.964%0.6439%0.388SS*.PPolyproline II helixtrans-63154.7166.3-66.4-63.4-27.100110.2N1497 R1498Q1495-N1497 PolarHBondContact O-N 2.81Å; Q1495-R1498 PolarHBondContact O-N 3.05Å
1496P72.6Confident76.5Confident109 Ų10983 Ų8371%0.70841%0.408SS*.THydrogen-bonded Turntrans-49.9140.9177.7-28.335.8000112.9R1498P1496-R1498 VanDerWaalsContact C-N 3.25Å; P1496-R1498 PolarHBondContact O-N 2.83Å
1497N71Confident76.5Confident65 Ų6582.4 Ų82.435%0.34840%0.404SS..THydrogen-bonded Turntrans61.521.9-179.2-57.80.8000115.6Q1495 E1506 C1507Q1495-N1497 PolarHBondContact O-N 2.81Å; N1497-E1506 WeakPolarHBondContact O-CA 3.25Å; N1497-C1507 HydrophobicContact CB-CB 4.38Å; N1497-C1507 PolarHBondContact O-N 3.03Å
1498R83Confident76.4Confident99 Ų9985.3 Ų85.337%0.37441%0.411SS..EExtended strand (participates in β ladder)trans-122.5145.9166.6-66.9-174.2-176.3-74.9-13.7112.2C1494 Q1495 P1496 C1503 L1505 E1506C1494-R1498 VanDerWaalsContact CB-O 3.29Å; C1494-R1498 WeakPolarHBondContact CB-O 3.05Å; Q1495-R1498 PolarHBondContact O-N 3.05Å; P1496-R1498 VanDerWaalsContact C-N 3.25Å; P1496-R1498 PolarHBondContact O-N 2.83Å; R1498-C1503 HydrophobicContact CB-CB 4.13Å; R1498-L1505 CarbonylContact C-O 3.32Å; R1498-L1505 VanDerWaalsContact CA-O 3.23Å; R1498-L1505 WeakPolarHBondContact CA-O 3.47Å; R1498-E1506 HydrophobicContact CG-CG 4.32Å; R1498-E1506 IonicContact CZ-OE1 3.92Å; R1498-E1506 IonicContact NH1-OE1 2.66Å; R1498-E1506 PolarHBondContact NH1-OE1 3.3Å; R1498-E1506 IonicContact NH2-OE1 3.49Å; R1498-E1506 PolarHBondContact NH2-OE1 2.95Å
1499Y83Confident76.4Confident64 Ų6478.4 Ų78.425%0.25138%0.379SS..EExtended strand (participates in β ladder)trans-144.6175.6-177.980.6-80.4000114.1C1503 R1504 L1505 E1506 C1507 S1516 T1518 G1519Y1499-C1503 CarbonylContact O-C 3.53Å; Y1499-C1503 VanDerWaalsContact O-C 3.32Å; Y1499-C1503 WeakPolarHBondContact O-CA 3.36Å; Y1499-R1504 PolarHBondContact O-N 2.9Å; Y1499-L1505 HydrophobicContact CD1-CB 3.59Å; Y1499-L1505 HydrophobicContact CD2-CB 4.34Å; Y1499-L1505 HydrophobicContact CD2-CD1 4.15Å; Y1499-L1505 HydrophobicContact CE1-CB 3.39Å; Y1499-L1505 HydrophobicContact CE1-CD1 4.24Å; Y1499-L1505 HydrophobicContact CE1-CG 4.45Å; Y1499-L1505 HydrophobicContact CE2-CB 4.15Å; Y1499-L1505 HydrophobicContact CE2-CD1 3.55Å; Y1499-L1505 HydrophobicContact CG-CB 4.1Å; Y1499-L1505 PolarHBondContact N-O 2.84Å; Y1499-L1505 PolarHBondContact O-N 3.28Å; Y1499-L1505 VanDerWaalsContact O-N 3.13Å; Y1499-E1506 WeakPolarHBondContact CE1-O 3.48Å; Y1499-C1507 WeakPolarHBondContact CD1-SG 3.36Å; Y1499-S1516 WeakPolarHBondContact CA-O 3Å; Y1499-S1516 WeakPolarHBondContact CB-O 3.21Å; Y1499-T1518 VanDerWaalsContact CD2-C 3.5Å; Y1499-T1518 WeakPolarHBondContact CE2-O 3.37Å; Y1499-G1519 VanDerWaalsContact CD2-N 3.3Å
1500G74Confident76.2Confident8 Ų875.9 Ų75.98%0.08238%0.383CS..SBendtrans83.5-170.4175.100000113.9P1483 G1484 N1502 C1503 S1516P1483-G1500 WeakPolarHBondContact CA-O 3.12Å; G1484-G1500 PolarHBondContact N-O 3.25Å; G1500-N1502 PolarHBondContact O-N 2.95Å; G1500-C1503 PolarHBondContact O-N 2.03Å; G1500-C1503 VanDerWaalsContact O-N 3.11Å; G1500-S1516 PolarHBondContact N-O 2.85Å; G1500-S1516 VanDerWaalsContact N-O 3.16Å
1501V75.3Confident75.8Confident84 Ų8483.9 Ų83.951%0.50943%0.425SS..G310 helixtrans-62.5125.4179.4173.90000110P1483 C1503 R1504P1483-V1501 HydrophobicContact CG-CG2 4.02Å; V1501-C1503 PolarHBondContact O-N 3.4Å; V1501-C1503 VanDerWaalsContact O-N 3.12Å; V1501-R1504 PolarHBondContact O-N 2.82Å
1502N71.2Confident75.5Confident65 Ų6583.3 Ų83.335%0.34842%0.422SS..G310 helixtrans5228.2-174.1-68.4-33.1000113.8C1481 F1485 G1500 R1504C1481-N1502 VanDerWaalsContact CB-OD1 3.31Å; C1481-N1502 WeakPolarHBondContact CB-OD1 3.25Å; C1481-N1502 PolarHBondContact SG-OD1 3.37Å; C1481-N1502 VanDerWaalsContact SG-OD1 3.34Å; F1485-N1502 WeakPolarHBondContact O-CA 3.33Å; F1485-N1502 PolarHBondContact O-N 3.29Å; G1500-N1502 PolarHBondContact O-N 2.95Å; N1502-R1504 PolarHBondContact O-N 3.16Å; N1502-R1504 VanDerWaalsContact O-N 3.12Å
1503C79Confident75.4Confident12 Ų1283.8 Ų83.88%0.08143%0.425CS..G310 helixtrans55.730.7175-47.30000114.2C1494 R1498 Y1499 G1500 V1501 L1505C1494-C1503 WeakPolarHBondContact CA-SG 3.16Å; C1494-C1503 HydrophobicContact CB-CB 3.75Å; C1494-C1503 WeakPolarHBondContact CB-SG 3.05Å; C1494-C1503 VanDerWaalsContact SG-CA 3.58Å; C1494-C1503 WeakPolarHBondContact SG-CB 3.01Å; C1494-C1503 CovalentContact SG-SG 2.03Å; C1494-C1503 PolarHBondContact SG-SG 2.92Å; R1498-C1503 HydrophobicContact CB-CB 4.13Å; Y1499-C1503 CarbonylContact O-C 3.53Å; Y1499-C1503 VanDerWaalsContact O-C 3.32Å; Y1499-C1503 WeakPolarHBondContact O-CA 3.36Å; G1500-C1503 PolarHBondContact O-N 2.03Å; G1500-C1503 VanDerWaalsContact O-N 3.11Å; V1501-C1503 PolarHBondContact O-N 3.4Å; V1501-C1503 VanDerWaalsContact O-N 3.12Å; C1503-L1505 VanDerWaalsContact C-N 3.35Å; C1503-L1505 PolarHBondContact O-N 3.21Å
1504R78.9Confident75.7Confident201 Ų20175.1 Ų75.176%0.75839%0.394SS*.  trans-79.5-13.9-170-165.7176.9-70173.1-3.1113.9Y1499 V1501 N1502Y1499-R1504 PolarHBondContact O-N 2.9Å; V1501-R1504 PolarHBondContact O-N 2.82Å; N1502-R1504 PolarHBondContact O-N 3.16Å; N1502-R1504 VanDerWaalsContact O-N 3.12Å
1505L79.1Confident75.7Confident90 Ų9077.5 Ų77.547%0.47141%0.406SS..EExtended strand (participates in β ladder)trans-100.6147.6178.7-56.7174.3000110.4R1498 Y1499 C1503R1498-L1505 CarbonylContact C-O 3.32Å; R1498-L1505 VanDerWaalsContact CA-O 3.23Å; R1498-L1505 WeakPolarHBondContact CA-O 3.47Å; Y1499-L1505 HydrophobicContact CD1-CB 3.59Å; Y1499-L1505 HydrophobicContact CD2-CB 4.34Å; Y1499-L1505 HydrophobicContact CD2-CD1 4.15Å; Y1499-L1505 HydrophobicContact CE1-CB 3.39Å; Y1499-L1505 HydrophobicContact CE1-CD1 4.24Å; Y1499-L1505 HydrophobicContact CE1-CG 4.45Å; Y1499-L1505 HydrophobicContact CE2-CB 4.15Å; Y1499-L1505 HydrophobicContact CE2-CD1 3.55Å; Y1499-L1505 HydrophobicContact CG-CB 4.1Å; Y1499-L1505 PolarHBondContact N-O 2.84Å; Y1499-L1505 PolarHBondContact O-N 3.28Å; Y1499-L1505 VanDerWaalsContact O-N 3.13Å; C1503-L1505 VanDerWaalsContact C-N 3.35Å; C1503-L1505 PolarHBondContact O-N 3.21Å
1506E77.6Confident75.9Confident132 Ų13272.9 Ų72.962%0.61739%0.388SS*.EExtended strand (participates in β ladder)trans-104.2144.9175.9-72.6176.6-168.300111N1497 R1498 Y1499N1497-E1506 WeakPolarHBondContact O-CA 3.25Å; R1498-E1506 HydrophobicContact CG-CG 4.32Å; R1498-E1506 IonicContact CZ-OE1 3.92Å; R1498-E1506 IonicContact NH1-OE1 2.66Å; R1498-E1506 PolarHBondContact NH1-OE1 3.3Å; R1498-E1506 IonicContact NH2-OE1 3.49Å; R1498-E1506 PolarHBondContact NH2-OE1 2.95Å; Y1499-E1506 WeakPolarHBondContact CE1-O 3.48Å
1507C77.3Confident75.9Confident17 Ų1769.8 Ų69.812%0.11537%0.372CS..  trans-93120.8-176.4-60.20000112.1N1497 Y1499 C1509 C1514N1497-C1507 HydrophobicContact CB-CB 4.38Å; N1497-C1507 PolarHBondContact O-N 3.03Å; Y1499-C1507 WeakPolarHBondContact CD1-SG 3.36Å; C1507-C1509 VanDerWaalsContact C-N 3.34Å; C1507-C1509 PolarHBondContact O-N 2.86Å; C1507-C1514 HydrophobicContact CB-CB 3.55Å; C1507-C1514 WeakPolarHBondContact CB-SG 3.39Å; C1507-C1514 WeakPolarHBondContact SG-CB 3.38Å; C1507-C1514 CovalentContact SG-SG 2.02Å; C1507-C1514 PolarHBondContact SG-SG 3.44Å
1508D74.9Confident76.4Confident96 Ų9670.8 Ų70.851%0.51338%0.381SS..  trans-88.667173.9-17512.7000111.1R1531D1508-R1531 VanDerWaalsContact CG-NE 3.27Å; D1508-R1531 WeakPolarHBondContact O-CG 3.23Å; D1508-R1531 IonicContact OD1-CZ 3.4Å; D1508-R1531 IonicContact OD1-NE 3.99Å; D1508-R1531 PolarHBondContact OD1-NE 3.43Å; D1508-R1531 IonicContact OD1-NH2 3.71Å; D1508-R1531 PolarHBondContact OD1-NH2 3.25Å; D1508-R1531 IonicContact OD2-CZ 2.99Å; D1508-R1531 VanDerWaalsContact OD2-CZ 3.29Å; D1508-R1531 IonicContact OD2-NE 2.71Å; D1508-R1531 PolarHBondContact OD2-NE 2.9Å; D1508-R1531 IonicContact OD2-NH2 3.46Å; D1508-R1531 PolarHBondContact OD2-NH2 2.89Å
1509C70.8Confident76.1Confident1 Ų166.8 Ų66.81%0.00737%0.37CS..  trans-112.412-176.9-62.70000113.7C1507 N1511 F1512 C1521C1507-C1509 VanDerWaalsContact C-N 3.34Å; C1507-C1509 PolarHBondContact O-N 2.86Å; C1509-N1511 PolarHBondContact O-N 3.17Å; C1509-F1512 WeakPolarHBondContact CB-O 3.47Å; C1509-F1512 PolarHBondContact O-N 3.11Å; C1509-F1512 VanDerWaalsContact O-N 3.07Å; C1509-C1521 VanDerWaalsContact CA-SG 3.51Å; C1509-C1521 HydrophobicContact CB-CB 3.82Å; C1509-C1521 WeakPolarHBondContact CB-SG 3.23Å; C1509-C1521 WeakPolarHBondContact SG-CA 3.46Å; C1509-C1521 WeakPolarHBondContact SG-CB 3.34Å; C1509-C1521 CovalentContact SG-SG 2.04Å; C1509-C1521 PolarHBondContact SG-SG 3.25Å
1510G72.3Confident75.8Confident52 Ų5268.8 Ų68.854%0.53638%0.382SS..THydrogen-bonded Turntrans60.3-121-173.900000112.2
1511N70.2Confident76.1Confident168 Ų16869 Ų6990%0.89838%0.382SS*.THydrogen-bonded Turntrans-88-1.6177.3-76.1-13.2000113.9C1509C1509-N1511 PolarHBondContact O-N 3.17Å
1512F71.7Confident76.1Confident84 Ų8468.3 Ų68.337%0.36838%0.375SS..SBendtrans-95.9149.7-178.7-57.6-70000111.6C1509 P1524 C1532C1509-F1512 WeakPolarHBondContact CB-O 3.47Å; C1509-F1512 PolarHBondContact O-N 3.11Å; C1509-F1512 VanDerWaalsContact O-N 3.07Å; F1512-P1524 HydrophobicContact CD1-CG 4.48Å; F1512-P1524 HydrophobicContact CE1-CG 3.8Å; F1512-P1524 HydrophobicContact CZ-CG 4Å; F1512-C1532 HydrophobicContact CD2-CB 3.75Å; F1512-C1532 HydrophobicContact CE2-CB 3.95Å
1513S74.9Confident76.4Confident68 Ų6865.3 Ų65.348%0.47636%0.36SS..PPolyproline II helixtrans-76.8151.1176.1670000111.7N1522S1513-N1522 WeakPolarHBondContact O-CB 3.26Å; S1513-N1522 PolarHBondContact O-N 3.43Å; S1513-N1522 PolarHBondContact O-ND2 3.38Å; S1513-N1522 PolarHBondContact OG-ND2 3.11Å
1514C79.6Confident76Confident11 Ų1167 Ų677%0.07437%0.371CS..BIsolated β-bridgetrans-100.3159.3169550000112.2C1507 Q1520 N1522C1507-C1514 HydrophobicContact CB-CB 3.55Å; C1507-C1514 WeakPolarHBondContact CB-SG 3.39Å; C1507-C1514 WeakPolarHBondContact SG-CB 3.38Å; C1507-C1514 CovalentContact SG-SG 2.02Å; C1507-C1514 PolarHBondContact SG-SG 3.44Å; C1514-Q1520 CarbonylContact C-O 3.59Å; C1514-Q1520 VanDerWaalsContact CA-O 3.31Å; C1514-Q1520 WeakPolarHBondContact CA-O 3.47Å; C1514-N1522 VanDerWaalsContact C-ND2 3.35Å
1515D78.2Confident75.7Confident64 Ų6462 Ų6234%0.34236%0.358SS..PPolyproline II helixtrans-64.7132.8159.6177.5-94.3000110.7A1517 T1518 G1519 Q1520D1515-A1517 VanDerWaalsContact C-N 3.31Å; D1515-A1517 PolarHBondContact O-N 3.39Å; D1515-A1517 WeakPolarHBondContact OD1-CA 3.34Å; D1515-A1517 WeakPolarHBondContact OD1-CB 3.23Å; D1515-A1517 PolarHBondContact OD1-N 2.86Å; D1515-T1518 PolarHBondContact OD1-N 2.78Å; D1515-T1518 PolarHBondContact OD1-OG1 2.84Å; D1515-G1519 VanDerWaalsContact O-CA 3.3Å; D1515-G1519 WeakPolarHBondContact O-CA 3.4Å; D1515-G1519 PolarHBondContact O-N 2.94Å; D1515-Q1520 PolarHBondContact N-O 2.04Å
1516S78.8Confident75.3Confident40 Ų4057.7 Ų57.728%0.2834%0.336SS..THydrogen-bonded Turntrans-72.4-20.3-174.1-49.70000114.1G1484 Y1499 G1500G1484-S1516 WeakPolarHBondContact CA-O 3.02Å; G1484-S1516 PolarHBondContact N-O 3.41Å; Y1499-S1516 WeakPolarHBondContact CA-O 3Å; Y1499-S1516 WeakPolarHBondContact CB-O 3.21Å; G1500-S1516 PolarHBondContact N-O 2.85Å; G1500-S1516 VanDerWaalsContact N-O 3.16Å
1517A73.7Confident75.3Confident44 Ų4454.7 Ų54.736%0.36432%0.321SS..THydrogen-bonded Turntrans-91.9-45.4-179.400000111.8P1483 D1515P1483-A1517 HydrophobicContact CB-CB 4.1Å; P1483-A1517 WeakPolarHBondContact CB-O 3Å; D1515-A1517 VanDerWaalsContact C-N 3.31Å; D1515-A1517 PolarHBondContact O-N 3.39Å; D1515-A1517 WeakPolarHBondContact OD1-CA 3.34Å; D1515-A1517 WeakPolarHBondContact OD1-CB 3.23Å; D1515-A1517 PolarHBondContact OD1-N 2.86Å
1518T80.8Confident75.3Confident87 Ų8756.1 Ų56.153%0.53433%0.329SS..THydrogen-bonded Turntrans-97.2-24.6-174.468.40000114.3Y1499 D1515 Q1520Y1499-T1518 VanDerWaalsContact CD2-C 3.5Å; Y1499-T1518 WeakPolarHBondContact CE2-O 3.37Å; D1515-T1518 PolarHBondContact OD1-N 2.78Å; D1515-T1518 PolarHBondContact OD1-OG1 2.84Å; T1518-Q1520 VanDerWaalsContact C-N 3.25Å; T1518-Q1520 WeakPolarHBondContact OG1-CB 3.49Å; T1518-Q1520 PolarHBondContact OG1-N 3.26Å
1519G76Confident75.2Confident14 Ų1452.5 Ų52.514%0.14432%0.315CS..  trans79.70.1-171.600000114.6Y1499 D1515Y1499-G1519 VanDerWaalsContact CD2-N 3.3Å; D1515-G1519 VanDerWaalsContact O-CA 3.3Å; D1515-G1519 WeakPolarHBondContact O-CA 3.4Å; D1515-G1519 PolarHBondContact O-N 2.94Å
1520Q78.2Confident75Confident106 Ų10657.2 Ų57.250%0.49535%0.345SS..  trans-66.5133.1179.4-175.1172.6-21.600110.9C1514 D1515 T1518 N1544C1514-Q1520 CarbonylContact C-O 3.59Å; C1514-Q1520 VanDerWaalsContact CA-O 3.31Å; C1514-Q1520 WeakPolarHBondContact CA-O 3.47Å; D1515-Q1520 PolarHBondContact N-O 2.04Å; T1518-Q1520 VanDerWaalsContact C-N 3.25Å; T1518-Q1520 WeakPolarHBondContact OG1-CB 3.49Å; T1518-Q1520 PolarHBondContact OG1-N 3.26Å; Q1520-N1544 PolarHBondContact NE2-ND2 3.48Å
1521C80.4Confident75Confident14 Ų1461.5 Ų61.510%0.09535%0.345CS..BIsolated β-bridgetrans-70.2137.5-179.5-52.80000111.9C1509 C1523 P1530 C1532 N1544C1509-C1521 VanDerWaalsContact CA-SG 3.51Å; C1509-C1521 HydrophobicContact CB-CB 3.82Å; C1509-C1521 WeakPolarHBondContact CB-SG 3.23Å; C1509-C1521 WeakPolarHBondContact SG-CA 3.46Å; C1509-C1521 WeakPolarHBondContact SG-CB 3.34Å; C1509-C1521 CovalentContact SG-SG 2.04Å; C1509-C1521 PolarHBondContact SG-SG 3.25Å; C1521-C1523 PolarHBondContact O-N 3.18Å; C1521-P1530 PolarHBondContact SG-O 3.35Å; C1521-C1532 VanDerWaalsContact CB-SG 3.59Å; C1521-N1544 PolarHBondContact O-OD1 3.4Å
1522N74.2Confident75.3Confident68 Ų6853.7 Ų53.736%0.36430%0.304SS..  trans-85.779.7175.5-62.9-50.4000109.4S1513 C1514S1513-N1522 WeakPolarHBondContact O-CB 3.26Å; S1513-N1522 PolarHBondContact O-N 3.43Å; S1513-N1522 PolarHBondContact O-ND2 3.38Å; S1513-N1522 PolarHBondContact OG-ND2 3.11Å; C1514-N1522 VanDerWaalsContact C-ND2 3.35Å
1523C77.1Confident75.6Confident3 Ų354.4 Ų54.42%0.0231%0.308CS..PPolyproline II helixtrans-72.7138.8-175.6-55.60000111.9C1521 F1527 C1532 L1543 N1544C1521-C1523 PolarHBondContact O-N 3.18Å; C1523-F1527 HydrophobicContact CB-CB 4.28Å; C1523-F1527 WeakPolarHBondContact CB-O 3.49Å; C1523-C1532 WeakPolarHBondContact CA-SG 3.35Å; C1523-C1532 HydrophobicContact CB-CB 3.61Å; C1523-C1532 WeakPolarHBondContact CB-SG 3.22Å; C1523-C1532 WeakPolarHBondContact SG-CA 3.48Å; C1523-C1532 WeakPolarHBondContact SG-CB 3.46Å; C1523-C1532 CovalentContact SG-SG 2.04Å; C1523-C1532 PolarHBondContact SG-SG 3.34Å; C1523-L1543 WeakPolarHBondContact O-CD1 3.23Å; C1523-N1544 VanDerWaalsContact CB-OD1 3.3Å; C1523-N1544 WeakPolarHBondContact CB-OD1 3.49Å; C1523-N1544 PolarHBondContact N-OD1 3.5Å
1524P71.1Confident75.7Confident48 Ų4854.6 Ų54.631%0.31230%0.304SS..PPolyproline II helixtrans-62.8160175.327-33.9000111.4F1512 G1526 F1527F1512-P1524 HydrophobicContact CD1-CG 4.48Å; F1512-P1524 HydrophobicContact CE1-CG 3.8Å; F1512-P1524 HydrophobicContact CZ-CG 4Å; P1524-G1526 PolarHBondContact O-N 3.48Å; P1524-F1527 HydrophobicContact CG-CB 4.36Å; P1524-F1527 HydrophobicContact CG-CD2 3.9Å; P1524-F1527 HydrophobicContact CG-CG 4.39Å; P1524-F1527 PolarHBondContact O-N 3.13Å
1525L72.8Confident75.5Confident95 Ų9558.4 Ų58.450%0.49733%0.326SS..THydrogen-bonded Turntrans-48.1131.5179.3-60.4176.5000111.2F1560L1525-F1560 VanDerWaalsContact O-CD1 3.3Å; L1525-F1560 WeakPolarHBondContact O-CD1 3.03Å
1526G70.1Confident75.5Confident0 Ų055.8 Ų55.80%031%0.313CS..THydrogen-bonded Turntrans89.3-8.2-178.700000115.7P1524 C1536 G1542 M1559P1524-G1526 PolarHBondContact O-N 3.48Å; G1526-C1536 WeakPolarHBondContact CA-SG 3.36Å; G1526-C1536 PolarHBondContact O-N 2.8Å; G1526-C1536 PolarHBondContact O-SG 2.8Å; G1526-G1542 PolarHBondContact N-O 3.42Å; G1526-M1559 WeakPolarHBondContact O-CE 3.03Å
1527F77.4Confident75.2Confident69 Ų6964.4 Ų64.430%0.30334%0.34SS..EExtended strand (participates in β ladder)trans-116.8151.8-178.2-65.6-90.2000113C1523 P1524 C1532 D1534 F1560C1523-F1527 HydrophobicContact CB-CB 4.28Å; C1523-F1527 WeakPolarHBondContact CB-O 3.49Å; P1524-F1527 HydrophobicContact CG-CB 4.36Å; P1524-F1527 HydrophobicContact CG-CD2 3.9Å; P1524-F1527 HydrophobicContact CG-CG 4.39Å; P1524-F1527 PolarHBondContact O-N 3.13Å; F1527-C1532 WeakPolarHBondContact CD1-O 3.25Å; F1527-D1534 CarbonylContact C-O 3.44Å; F1527-D1534 WeakPolarHBondContact CA-O 3.29Å; F1527-F1560 AromaticContact CE2-CE1 3.97Å; F1527-F1560 HydrophobicContact CE2-CE1 3.97Å
1528T77.7Confident75.3Confident46 Ų4668.7 Ų68.728%0.28237%0.367SS..EExtended strand (participates in β ladder)trans-154.9-170.3179.2-166.70000110.2C1532 Q1533 D1534 N1544T1528-C1532 CarbonylContact O-C 3.44Å; T1528-C1532 VanDerWaalsContact O-C 3.25Å; T1528-C1532 VanDerWaalsContact O-CA 3.25Å; T1528-C1532 WeakPolarHBondContact O-CA 3.45Å; T1528-Q1533 PolarHBondContact O-N 2.95Å; T1528-D1534 HydrophobicContact CG2-CB 4.07Å; T1528-D1534 PolarHBondContact N-O 2.03Å; T1528-D1534 WeakPolarHBondContact O-CB 3.32Å; T1528-D1534 PolarHBondContact O-N 3.38Å; T1528-N1544 PolarHBondContact OG1-O 3.33Å
1529G72.2Confident75Confident21 Ų2166 Ų6622%0.21636%0.357CS..SBendtrans85.4167-177.400000113.9R1531 C1532 D1534G1529-R1531 VanDerWaalsContact C-N 3.27Å; G1529-R1531 PolarHBondContact O-N 2.87Å; G1529-R1531 VanDerWaalsContact O-N 3.13Å; G1529-C1532 PolarHBondContact O-N 3.05Å; G1529-D1534 WeakPolarHBondContact CA-OD2 3.23Å
1530P67.9Low75.2Confident99 Ų9970.4 Ų70.464%0.64337%0.369SS*.THydrogen-bonded Turntrans-62.1-24.1-166.522.5-35000115.6C1521C1521-P1530 PolarHBondContact SG-O 3.35Å
1531R71.3Confident75.3Confident142 Ų14268.2 Ų68.254%0.53636%0.357SS..THydrogen-bonded Turntrans-120.822.3174-65.4-178.2173.3159.30.9112.4D1508 G1529 Q1533D1508-R1531 VanDerWaalsContact CG-NE 3.27Å; D1508-R1531 WeakPolarHBondContact O-CG 3.23Å; D1508-R1531 IonicContact OD1-CZ 3.4Å; D1508-R1531 IonicContact OD1-NE 3.99Å; D1508-R1531 PolarHBondContact OD1-NE 3.43Å; D1508-R1531 IonicContact OD1-NH2 3.71Å; D1508-R1531 PolarHBondContact OD1-NH2 3.25Å; D1508-R1531 IonicContact OD2-CZ 2.99Å; D1508-R1531 VanDerWaalsContact OD2-CZ 3.29Å; D1508-R1531 IonicContact OD2-NE 2.71Å; D1508-R1531 PolarHBondContact OD2-NE 2.9Å; D1508-R1531 IonicContact OD2-NH2 3.46Å; D1508-R1531 PolarHBondContact OD2-NH2 2.89Å; G1529-R1531 VanDerWaalsContact C-N 3.27Å; G1529-R1531 PolarHBondContact O-N 2.87Å; G1529-R1531 VanDerWaalsContact O-N 3.13Å; R1531-Q1533 PolarHBondContact O-N 3.34Å
1532C76.5Confident74.7Confident5 Ų567.8 Ų67.83%0.03436%0.355CS..SBendtrans57.824.8-172.8-53.10000114.6F1512 C1521 C1523 F1527 T1528 G1529F1512-C1532 HydrophobicContact CD2-CB 3.75Å; F1512-C1532 HydrophobicContact CE2-CB 3.95Å; C1521-C1532 VanDerWaalsContact CB-SG 3.59Å; C1523-C1532 WeakPolarHBondContact CA-SG 3.35Å; C1523-C1532 HydrophobicContact CB-CB 3.61Å; C1523-C1532 WeakPolarHBondContact CB-SG 3.22Å; C1523-C1532 WeakPolarHBondContact SG-CA 3.48Å; C1523-C1532 WeakPolarHBondContact SG-CB 3.46Å; C1523-C1532 CovalentContact SG-SG 2.04Å; C1523-C1532 PolarHBondContact SG-SG 3.34Å; F1527-C1532 WeakPolarHBondContact CD1-O 3.25Å; T1528-C1532 CarbonylContact O-C 3.44Å; T1528-C1532 VanDerWaalsContact O-C 3.25Å; T1528-C1532 VanDerWaalsContact O-CA 3.25Å; T1528-C1532 WeakPolarHBondContact O-CA 3.45Å; G1529-C1532 PolarHBondContact O-N 3.05Å
1533Q78.8Confident74.6Confident98 Ų9869.2 Ų69.246%0.45836%0.361SS..  trans-88.9-15.2-175.583.1-63.5-25.500114T1528 R1531T1528-Q1533 PolarHBondContact O-N 2.95Å; R1531-Q1533 PolarHBondContact O-N 3.34Å
1534D78Confident74.2Confident73 Ų7370.2 Ų70.239%0.3937%0.367SS..EExtended strand (participates in β ladder)trans-92134.6-175.4-59.5-34.8000111.1F1527 T1528 G1529F1527-D1534 CarbonylContact C-O 3.44Å; F1527-D1534 WeakPolarHBondContact CA-O 3.29Å; T1528-D1534 HydrophobicContact CG2-CB 4.07Å; T1528-D1534 PolarHBondContact N-O 2.03Å; T1528-D1534 WeakPolarHBondContact O-CB 3.32Å; T1528-D1534 PolarHBondContact O-N 3.38Å; G1529-D1534 WeakPolarHBondContact CA-OD2 3.23Å
1535V74.3Confident74.4Confident90 Ų9068.4 Ų68.455%0.54536%0.355SS..EExtended strand (participates in β ladder)trans-76140.3175175.70000109.9R1537 M1559V1535-R1537 PolarHBondContact O-N 2.93Å; V1535-M1559 HydrophobicContact CG1-CE 3.65Å; V1535-M1559 HydrophobicContact CG1-SD 3.59Å; V1535-M1559 VanDerWaalsContact CG1-SD 3.59Å
1536C77.3Confident74.5Confident10 Ų1070.1 Ų70.17%0.06836%0.36CS..PPolyproline II helixtrans-51.6132.4176.2-67.30000112.4G1526 R1540 C1545 M1559G1526-C1536 WeakPolarHBondContact CA-SG 3.36Å; G1526-C1536 PolarHBondContact O-N 2.8Å; G1526-C1536 PolarHBondContact O-SG 2.8Å; C1536-R1540 WeakPolarHBondContact CB-O 3.38Å; C1536-C1545 WeakPolarHBondContact CA-SG 3.2Å; C1536-C1545 HydrophobicContact CB-CB 3.88Å; C1536-C1545 WeakPolarHBondContact CB-SG 3.14Å; C1536-C1545 WeakPolarHBondContact SG-CB 3.34Å; C1536-C1545 CovalentContact SG-SG 2.03Å; C1536-C1545 PolarHBondContact SG-SG 2.75Å; C1536-M1559 HydrophobicContact CB-CB 4.14Å
1537R74.2Confident74.7Confident220 Ų22074.4 Ų74.483%0.8338%0.383SS*.PPolyproline II helixtrans-62.2142170.8-68.4-175-178.2175.81.9110.4V1535 G1539 R1540V1535-R1537 PolarHBondContact O-N 2.93Å; R1537-G1539 PolarHBondContact O-N 2.88Å; R1537-R1540 PolarHBondContact O-N 3.38Å; R1537-R1540 VanDerWaalsContact O-N 3.07Å
1538S74.4Confident74.8Confident134 Ų13474.6 Ų74.694%0.93739%0.393SS*.THydrogen-bonded Turntrans-44.7126.5179.6-52.20000112.6
1539G74.3Confident74.8Confident31 Ų3173.5 Ų73.532%0.3239%0.387SS..THydrogen-bonded Turntrans92.62.7-177.800000115.3R1537 C1549R1537-G1539 PolarHBondContact O-N 2.88Å; G1539-C1549 PolarHBondContact O-N 2.93Å
1540R80.7Confident75.1Confident106 Ų10679.8 Ų79.840%0.441%0.408SS..EExtended strand (participates in β ladder)trans-123.4150.5171.7-75.8177.5163.4-78.9-5.5112.7C1536 R1537 C1545 E1546 L1547C1536-R1540 WeakPolarHBondContact CB-O 3.38Å; R1537-R1540 PolarHBondContact O-N 3.38Å; R1537-R1540 VanDerWaalsContact O-N 3.07Å; R1540-C1545 HydrophobicContact CB-CB 4.23Å; R1540-C1545 WeakPolarHBondContact CD-O 3.47Å; R1540-C1545 PolarHBondContact NH1-O 2.56Å; R1540-E1546 VanDerWaalsContact NH1-C 3.28Å; R1540-E1546 PolarHBondContact NH1-O 3.43Å; R1540-L1547 CarbonylContact C-O 3.49Å; R1540-L1547 VanDerWaalsContact CA-O 3.23Å; R1540-L1547 WeakPolarHBondContact CA-O 3.34Å
1541Y80.6Confident75.7Confident61 Ų6176.6 Ų76.624%0.23939%0.388CS..EExtended strand (participates in β ladder)trans-151.9-178.4-178.376.2-79.2000111.6C1545 L1547 M1559 G1562Y1541-C1545 CarbonylContact O-C 3.46Å; Y1541-C1545 WeakPolarHBondContact O-CA 3.42Å; Y1541-L1547 HydrophobicContact CD1-CB 3.88Å; Y1541-L1547 HydrophobicContact CD2-CB 4.37Å; Y1541-L1547 HydrophobicContact CD2-CD1 4.23Å; Y1541-L1547 HydrophobicContact CE1-CB 3.6Å; Y1541-L1547 HydrophobicContact CE2-CB 4.12Å; Y1541-L1547 HydrophobicContact CE2-CD1 3.63Å; Y1541-L1547 HydrophobicContact CG-CB 4.26Å; Y1541-L1547 PolarHBondContact N-O 3.49Å; Y1541-L1547 WeakPolarHBondContact O-CB 3.22Å; Y1541-L1547 PolarHBondContact O-N 2.75Å; Y1541-L1547 VanDerWaalsContact O-N 3.12Å; Y1541-M1559 WeakPolarHBondContact CA-O 3.02Å; Y1541-M1559 VanDerWaalsContact CB-O 3.32Å; Y1541-M1559 WeakPolarHBondContact CB-O 3.29Å; Y1541-G1562 VanDerWaalsContact CD2-CA 3.4Å; Y1541-G1562 VanDerWaalsContact CD2-N 3.35Å
1542G68.1Low75.9Confident5 Ų575 Ų755%0.05238%0.382CS..SBendtrans89.5-168.717600000113.7G1526 C1545G1526-G1542 PolarHBondContact N-O 3.42Å; G1542-C1545 PolarHBondContact O-N 3.13Å
1543L72.3Confident75.6Confident97 Ų9777.3 Ų77.351%0.50840%0.395SS..G310 helixtrans-64.7133175-158.280.2000108.9C1523 C1545 E1546C1523-L1543 WeakPolarHBondContact O-CD1 3.23Å; L1543-C1545 PolarHBondContact O-N 3.44Å; L1543-E1546 PolarHBondContact O-N 3.05Å
1544N69Low75Confident25 Ų2574.7 Ų74.713%0.13439%0.394CS..G310 helixtrans51.913.9-176.4-63.6-19.8000116Q1520 C1521 C1523 T1528 E1546Q1520-N1544 PolarHBondContact NE2-ND2 3.48Å; C1521-N1544 PolarHBondContact O-OD1 3.4Å; C1523-N1544 VanDerWaalsContact CB-OD1 3.3Å; C1523-N1544 WeakPolarHBondContact CB-OD1 3.49Å; C1523-N1544 PolarHBondContact N-OD1 3.5Å; T1528-N1544 PolarHBondContact OG1-O 3.33Å; N1544-E1546 HydrophobicContact CB-CG 4.3Å
1545C73.9Confident74.8Confident9 Ų972 Ų726%0.06138%0.382CS..G310 helixtrans63.726.9-173.9-450000115.7C1536 R1540 Y1541 G1542 L1543 L1547C1536-C1545 WeakPolarHBondContact CA-SG 3.2Å; C1536-C1545 HydrophobicContact CB-CB 3.88Å; C1536-C1545 WeakPolarHBondContact CB-SG 3.14Å; C1536-C1545 WeakPolarHBondContact SG-CB 3.34Å; C1536-C1545 CovalentContact SG-SG 2.03Å; C1536-C1545 PolarHBondContact SG-SG 2.75Å; R1540-C1545 HydrophobicContact CB-CB 4.23Å; R1540-C1545 WeakPolarHBondContact CD-O 3.47Å; R1540-C1545 PolarHBondContact NH1-O 2.56Å; Y1541-C1545 CarbonylContact O-C 3.46Å; Y1541-C1545 WeakPolarHBondContact O-CA 3.42Å; G1542-C1545 PolarHBondContact O-N 3.13Å; L1543-C1545 PolarHBondContact O-N 3.44Å; C1545-L1547 PolarHBondContact O-N 2.04Å
1546E75.1Confident74.8Confident131 Ų13175.8 Ų75.861%0.61239%0.386SS*.  trans-70.7-28.6-175.5-69.5-176.6-173.800114.2R1540 L1543 N1544R1540-E1546 VanDerWaalsContact NH1-C 3.28Å; R1540-E1546 PolarHBondContact NH1-O 3.43Å; L1543-E1546 PolarHBondContact O-N 3.05Å; N1544-E1546 HydrophobicContact CB-CG 4.3Å
1547L74.5Confident75Confident91 Ų9176.8 Ų76.848%0.47639%0.393SS..EExtended strand (participates in β ladder)trans-84.8136.2-176.9-55.3176.1000111.6R1540 Y1541 C1545R1540-L1547 CarbonylContact C-O 3.49Å; R1540-L1547 VanDerWaalsContact CA-O 3.23Å; R1540-L1547 WeakPolarHBondContact CA-O 3.34Å; Y1541-L1547 HydrophobicContact CD1-CB 3.88Å; Y1541-L1547 HydrophobicContact CD2-CB 4.37Å; Y1541-L1547 HydrophobicContact CD2-CD1 4.23Å; Y1541-L1547 HydrophobicContact CE1-CB 3.6Å; Y1541-L1547 HydrophobicContact CE2-CB 4.12Å; Y1541-L1547 HydrophobicContact CE2-CD1 3.63Å; Y1541-L1547 HydrophobicContact CG-CB 4.26Å; Y1541-L1547 PolarHBondContact N-O 3.49Å; Y1541-L1547 WeakPolarHBondContact O-CB 3.22Å; Y1541-L1547 PolarHBondContact O-N 2.75Å; Y1541-L1547 VanDerWaalsContact O-N 3.12Å; C1545-L1547 PolarHBondContact O-N 2.04Å
1548S79.8Confident75.1Confident72 Ų7268.7 Ų68.750%0.50337%0.366SS..EExtended strand (participates in β ladder)trans-95.5134.1174.2-610000111.4
1549C78.1Confident74.8Confident23 Ų2364.3 Ų64.316%0.15533%0.331CS..PPolyproline II helixtrans-69150.7171.6-92.90000112.1G1539 C1557 G1562G1539-C1549 PolarHBondContact O-N 2.93Å; C1549-C1557 HydrophobicContact CB-CB 3.55Å; C1549-C1557 WeakPolarHBondContact CB-SG 3.35Å; C1549-C1557 WeakPolarHBondContact SG-CB 3.45Å; C1549-C1557 CovalentContact SG-SG 2.03Å; C1549-C1557 PolarHBondContact SG-SG 3.33Å; C1549-G1562 PolarHBondContact SG-O 2.7Å
1550K78.8Confident74.7Confident153 Ų15367.2 Ų67.267%0.66534%0.335SS*.  trans-120.859.7171.5-69.3-169.8177.6-176.70110.7Y1552 T1574K1550-Y1552 HydrophobicContact CB-CE2 4.15Å; K1550-Y1552 WeakPolarHBondContact O-CD2 3.41Å; K1550-Y1552 WeakPolarHBondContact O-CE2 3.02Å; K1550-T1574 WeakPolarHBondContact O-CB 3.43Å; K1550-T1574 WeakPolarHBondContact O-CG2 3.34Å
1551C79.3Confident74.5Confident33 Ų3366.1 Ų66.122%0.22334%0.341CS..  trans-92.2136.6174.8-52.20000109.7A1555 C1564C1551-A1555 HydrophobicContact CB-CB 4.04Å; C1551-A1555 WeakPolarHBondContact CB-O 2.99Å; C1551-C1564 WeakPolarHBondContact CA-SG 3Å; C1551-C1564 HydrophobicContact CB-CB 3.79Å; C1551-C1564 WeakPolarHBondContact CB-SG 3.5Å; C1551-C1564 WeakPolarHBondContact SG-CB 3.47Å; C1551-C1564 CovalentContact SG-SG 2.04Å; C1551-C1564 PolarHBondContact SG-SG 2.03Å
1552Y76.4Confident74.2Confident107 Ų10763.9 Ų63.942%0.4234%0.337SS..  trans-117.4174.8-178.6-64.5-97.7000111K1550 G1554 A1555 T1574 Q1576K1550-Y1552 HydrophobicContact CB-CE2 4.15Å; K1550-Y1552 WeakPolarHBondContact O-CD2 3.41Å; K1550-Y1552 WeakPolarHBondContact O-CE2 3.02Å; Y1552-G1554 VanDerWaalsContact C-N 3.3Å; Y1552-G1554 PolarHBondContact O-N 2.91Å; Y1552-A1555 WeakPolarHBondContact O-CB 3Å; Y1552-A1555 PolarHBondContact O-N 3.34Å; Y1552-T1574 PolarHBondContact N-O 2.84Å; Y1552-Q1576 VanDerWaalsContact CD2-CD 3.47Å; Y1552-Q1576 HydrophobicContact CD2-CG 3.62Å; Y1552-Q1576 HydrophobicContact CE2-CG 4.41Å; Y1552-Q1576 HydrophobicContact CG-CG 3.72Å
1553N69.9Low74.6Confident54 Ų5470.1 Ų70.129%0.28936%0.364SS..THydrogen-bonded Turntrans54.339.1172.8-56.9-36.9000114.7A1555 W1570 C1575N1553-A1555 VanDerWaalsContact C-N 3.26Å; N1553-A1555 PolarHBondContact O-N 3.42Å; N1553-W1570 HydrophobicContact CB-CD2 3.86Å; N1553-W1570 HydrophobicContact CB-CE3 4.34Å; N1553-W1570 HydrophobicContact CB-CG 4.15Å; N1553-W1570 HydrophobicContact CB-CZ2 4.23Å; N1553-W1570 WeakPolarHBondContact ND2-CZ3 3.01Å; N1553-C1575 PolarHBondContact ND2-O 2.6Å
1554G65.2Low75.1Confident44 Ų4466.3 Ų66.345%0.45435%0.345SS..THydrogen-bonded Turntrans75.34-179.100000115.7Y1552Y1552-G1554 VanDerWaalsContact C-N 3.3Å; Y1552-G1554 PolarHBondContact O-N 2.91Å
1555A74.9Confident75.4Confident15 Ų1569.7 Ų69.712%0.12436%0.36CS..PPolyproline II helixtrans-64.4141.9-178.100000113.5C1551 Y1552 N1553 C1564 E1565 C1575C1551-A1555 HydrophobicContact CB-CB 4.04Å; C1551-A1555 WeakPolarHBondContact CB-O 2.99Å; Y1552-A1555 WeakPolarHBondContact O-CB 3Å; Y1552-A1555 PolarHBondContact O-N 3.34Å; N1553-A1555 VanDerWaalsContact C-N 3.26Å; N1553-A1555 PolarHBondContact O-N 3.42Å; A1555-C1564 HydrophobicContact CB-CB 4.37Å; A1555-E1565 CarbonylContact C-O 3.56Å; A1555-E1565 WeakPolarHBondContact CA-O 3.02Å; A1555-E1565 VanDerWaalsContact CB-O 3.25Å; A1555-E1565 WeakPolarHBondContact CB-O 3.27Å; A1555-C1575 HydrophobicContact CB-CB 3.5Å; A1555-C1575 WeakPolarHBondContact CB-SG 3.32Å
1556R74.8Confident75.6Confident171 Ų17171.7 Ų71.765%0.64537%0.374SS*.EExtended strand (participates in β ladder)trans-92.8127.8-172.2-50.1175.575.2-121.38.5110.6C1564 E1565R1556-C1564 CarbonylContact O-C 3.57Å; R1556-C1564 WeakPolarHBondContact O-CA 3.28Å; R1556-E1565 HydrophobicContact CB-CB 4.16Å; R1556-E1565 IonicContact CZ-OE2 2.86Å; R1556-E1565 PolarHBondContact N-O 2.98Å; R1556-E1565 IonicContact NH1-OE2 3.95Å; R1556-E1565 PolarHBondContact NH1-OE2 3.35Å; R1556-E1565 PolarHBondContact O-N 3.12Å
1557C80.1Confident75.3Confident31 Ų3166.7 Ų66.721%0.20936%0.355CS..EExtended strand (participates in β ladder)trans-76.7121.9177.31700000111.1C1549 M1559C1549-C1557 HydrophobicContact CB-CB 3.55Å; C1549-C1557 WeakPolarHBondContact CB-SG 3.35Å; C1549-C1557 WeakPolarHBondContact SG-CB 3.45Å; C1549-C1557 CovalentContact SG-SG 2.03Å; C1549-C1557 PolarHBondContact SG-SG 3.33Å; C1557-M1559 PolarHBondContact O-N 2.03Å
1558N77.4Confident75Confident49 Ų4965.2 Ų65.226%0.26236%0.356SS..  trans-70.7110.3167.8-175.7-40.4000109.6F1560 T1561 G1562 Q1563N1558-F1560 PolarHBondContact O-N 3.32Å; N1558-F1560 VanDerWaalsContact O-N 3.11Å; N1558-F1560 WeakPolarHBondContact OD1-CB 3.34Å; N1558-F1560 PolarHBondContact OD1-N 3.05Å; N1558-T1561 PolarHBondContact O-N 3.04Å; N1558-T1561 PolarHBondContact OD1-N 3.37Å; N1558-G1562 WeakPolarHBondContact O-CA 3.22Å; N1558-G1562 PolarHBondContact O-N 2.84Å; N1558-Q1563 HydrophobicContact CB-CB 4.36Å; N1558-Q1563 VanDerWaalsContact CB-O 3.23Å; N1558-Q1563 WeakPolarHBondContact CB-O 3.19Å; N1558-Q1563 PolarHBondContact N-O 2.76Å
1559M68.7Low74.5Confident42 Ų4262.2 Ų62.221%0.20734%0.336CS..THydrogen-bonded Turntrans-58.2-19.3-178.452165.9-67.500115.9G1526 V1535 C1536 Y1541 C1557G1526-M1559 WeakPolarHBondContact O-CE 3.03Å; V1535-M1559 HydrophobicContact CG1-CE 3.65Å; V1535-M1559 HydrophobicContact CG1-SD 3.59Å; V1535-M1559 VanDerWaalsContact CG1-SD 3.59Å; C1536-M1559 HydrophobicContact CB-CB 4.14Å; Y1541-M1559 WeakPolarHBondContact CA-O 3.02Å; Y1541-M1559 VanDerWaalsContact CB-O 3.32Å; Y1541-M1559 WeakPolarHBondContact CB-O 3.29Å; C1557-M1559 PolarHBondContact O-N 2.03Å
1560F71.4Confident74.2Confident92 Ų9263 Ų6340%0.40434%0.336SS..THydrogen-bonded Turntrans-92-42.4180-59.9-76.2000112.3L1525 F1527 N1558L1525-F1560 VanDerWaalsContact O-CD1 3.3Å; L1525-F1560 WeakPolarHBondContact O-CD1 3.03Å; F1527-F1560 AromaticContact CE2-CE1 3.97Å; F1527-F1560 HydrophobicContact CE2-CE1 3.97Å; N1558-F1560 PolarHBondContact O-N 3.32Å; N1558-F1560 VanDerWaalsContact O-N 3.11Å; N1558-F1560 WeakPolarHBondContact OD1-CB 3.34Å; N1558-F1560 PolarHBondContact OD1-N 3.05Å
1561T75.9Confident73.7Confident83 Ų8359 Ų5951%0.50932%0.322SS..THydrogen-bonded Turntrans-110.1-15.8-170.760.40000114.7N1558 Q1563N1558-T1561 PolarHBondContact O-N 3.04Å; N1558-T1561 PolarHBondContact OD1-N 3.37Å; T1561-Q1563 PolarHBondContact O-N 2.86Å; T1561-Q1563 WeakPolarHBondContact OG1-CB 3.5Å; T1561-Q1563 PolarHBondContact OG1-N 2.98Å
1562G73.6Confident73.3Confident15 Ų1559 Ų5916%0.15533%0.328CS..  trans76.92.1-171.600000114.7Y1541 C1549 N1558Y1541-G1562 VanDerWaalsContact CD2-CA 3.4Å; Y1541-G1562 VanDerWaalsContact CD2-N 3.35Å; C1549-G1562 PolarHBondContact SG-O 2.7Å; N1558-G1562 WeakPolarHBondContact O-CA 3.22Å; N1558-G1562 PolarHBondContact O-N 2.84Å
1563Q78.5Confident73.1Confident135 Ų13558.4 Ų58.463%0.63134%0.344SS*.  trans-71.2137.9-179.4-172.5174.60.500111.4N1558 T1561N1558-Q1563 HydrophobicContact CB-CB 4.36Å; N1558-Q1563 VanDerWaalsContact CB-O 3.23Å; N1558-Q1563 WeakPolarHBondContact CB-O 3.19Å; N1558-Q1563 PolarHBondContact N-O 2.76Å; T1561-Q1563 PolarHBondContact O-N 2.86Å; T1561-Q1563 WeakPolarHBondContact OG1-CB 3.5Å; T1561-Q1563 PolarHBondContact OG1-N 2.98Å
1564C81.5Confident73.5Confident17 Ų1758 Ų5812%0.11534%0.344CS..EExtended strand (participates in β ladder)trans-90.1125.2179.2-56.80000111.8C1551 A1555 R1556 A1573 C1575C1551-C1564 WeakPolarHBondContact CA-SG 3Å; C1551-C1564 HydrophobicContact CB-CB 3.79Å; C1551-C1564 WeakPolarHBondContact CB-SG 3.5Å; C1551-C1564 WeakPolarHBondContact SG-CB 3.47Å; C1551-C1564 CovalentContact SG-SG 2.04Å; C1551-C1564 PolarHBondContact SG-SG 2.03Å; A1555-C1564 HydrophobicContact CB-CB 4.37Å; R1556-C1564 CarbonylContact O-C 3.57Å; R1556-C1564 WeakPolarHBondContact O-CA 3.28Å; C1564-A1573 PolarHBondContact SG-O 3.03Å; C1564-C1575 VanDerWaalsContact CB-SG 3.5Å
1565E75.8Confident74.1Confident96 Ų9656 Ų5645%0.44932%0.323SS..EExtended strand (participates in β ladder)trans-81.7106.4166.1-59.6176.1160.300108.6A1555 R1556A1555-E1565 CarbonylContact C-O 3.56Å; A1555-E1565 WeakPolarHBondContact CA-O 3.02Å; A1555-E1565 VanDerWaalsContact CB-O 3.25Å; A1555-E1565 WeakPolarHBondContact CB-O 3.27Å; R1556-E1565 HydrophobicContact CB-CB 4.16Å; R1556-E1565 IonicContact CZ-OE2 2.86Å; R1556-E1565 PolarHBondContact N-O 2.98Å; R1556-E1565 IonicContact NH1-OE2 3.95Å; R1556-E1565 PolarHBondContact NH1-OE2 3.35Å; R1556-E1565 PolarHBondContact O-N 3.12Å
1566C77.2Confident74.1Confident51 Ų5160 Ų6035%0.34534%0.339SS..PPolyproline II helixtrans-74.7146.4-176.2-53.50000113W1570 C1575C1566-W1570 HydrophobicContact CB-CB 4.13Å; C1566-W1570 WeakPolarHBondContact CB-O 3.49Å; C1566-C1575 WeakPolarHBondContact CA-SG 3.16Å; C1566-C1575 HydrophobicContact CB-CB 3.71Å; C1566-C1575 WeakPolarHBondContact CB-SG 3.35Å; C1566-C1575 PolarHBondContact N-SG 3.13Å; C1566-C1575 VanDerWaalsContact SG-CA 3.53Å; C1566-C1575 WeakPolarHBondContact SG-CB 3.27Å; C1566-C1575 CovalentContact SG-SG 2.04Å; C1566-C1575 PolarHBondContact SG-SG 2.91Å
1567A69.6Low73.7Confident26 Ų2657.9 Ų57.922%0.21534%0.336CS..PPolyproline II helixtrans-70.1158.5167.400000110.9G1569 W1570A1567-G1569 PolarHBondContact O-N 2.92Å; A1567-W1570 WeakPolarHBondContact O-CB 3.3Å; A1567-W1570 PolarHBondContact O-N 3.33Å
1568A68.9Low73Confident60 Ų6060.1 Ų60.150%0.49634%0.344SS..THydrogen-bonded Turntrans-59.4129.3-178.100000111.8I1584 T1587A1568-I1584 HydrophobicContact CB-CG2 4.39Å; A1568-T1587 PolarHBondContact O-N 2.73Å
1569G68.4Low72.1Confident9 Ų959.8 Ų59.89%0.09334%0.342CS..THydrogen-bonded Turntrans923.4-172.700000115.1A1567 E1578 D1579A1567-G1569 PolarHBondContact O-N 2.92Å; G1569-E1578 WeakPolarHBondContact O-CA 3.36Å; G1569-D1579 PolarHBondContact O-N 2.95Å
1570W72.5Confident71.9Confident39 Ų3966.7 Ų66.715%0.14837%0.367CS..EExtended strand (participates in β ladder)trans-123.1143.2-179.9-60.597.7000113.6N1553 C1566 A1567 C1575 Q1577 E1578 P1586N1553-W1570 HydrophobicContact CB-CD2 3.86Å; N1553-W1570 HydrophobicContact CB-CE3 4.34Å; N1553-W1570 HydrophobicContact CB-CG 4.15Å; N1553-W1570 HydrophobicContact CB-CZ2 4.23Å; N1553-W1570 WeakPolarHBondContact ND2-CZ3 3.01Å; C1566-W1570 HydrophobicContact CB-CB 4.13Å; C1566-W1570 WeakPolarHBondContact CB-O 3.49Å; A1567-W1570 WeakPolarHBondContact O-CB 3.3Å; A1567-W1570 PolarHBondContact O-N 3.33Å; W1570-C1575 HydrophobicContact CB-CB 4.43Å; W1570-Q1577 CarbonylContact C-O 3.56Å; W1570-Q1577 WeakPolarHBondContact CA-O 3.43Å; W1570-E1578 HydrophobicContact CE3-CG 4.03Å; W1570-E1578 HydrophobicContact CH2-CG 3.82Å; W1570-E1578 HydrophobicContact CZ3-CG 3.44Å; W1570-E1578 VanDerWaalsContact CZ3-CG 3.44Å; W1570-P1586 HydrophobicContact CZ2-CB 3.85Å
1571L68.1Low71.3Confident71 Ų7166.9 Ų66.937%0.37238%0.38SS..EExtended strand (participates in β ladder)trans-134.2168.9-171.5-58.5178.9000112.7C1575 Q1576 Q1577 D1579L1571-C1575 CarbonylContact O-C 3.57Å; L1571-C1575 VanDerWaalsContact O-CA 3.25Å; L1571-C1575 WeakPolarHBondContact O-CA 3.2Å; L1571-Q1576 PolarHBondContact O-N 3.2Å; L1571-Q1577 HydrophobicContact CB-CB 4.02Å; L1571-Q1577 PolarHBondContact N-O 3.09Å; L1571-Q1577 PolarHBondContact O-N 3Å; L1571-Q1577 VanDerWaalsContact O-N 3.11Å; L1571-D1579 HydrophobicContact CD1-CB 3.78Å; L1571-D1579 HydrophobicContact CD2-CB 4.03Å; L1571-D1579 HydrophobicContact CG-CB 3.73Å
1572G69.5Low70.1Confident33 Ų3368.6 Ų68.634%0.3438%0.382SS..THydrogen-bonded Turntrans85.6163.1173.900000113.5T1574 C1575G1572-T1574 PolarHBondContact O-N 2.72Å; G1572-C1575 PolarHBondContact O-N 3.46Å
1573A73Confident69.3Low93 Ų9376.1 Ų76.177%0.76942%0.419SS*.THydrogen-bonded Turntrans-60.4-19.2-171.500000115.1C1564C1564-A1573 PolarHBondContact SG-O 3.03Å
1574T78.3Confident67.9Low47 Ų4774 Ų7429%0.28841%0.41SS..THydrogen-bonded Turntrans-111.30.4177.1550000113.4K1550 Y1552 G1572 Q1576K1550-T1574 WeakPolarHBondContact O-CB 3.43Å; K1550-T1574 WeakPolarHBondContact O-CG2 3.34Å; Y1552-T1574 PolarHBondContact N-O 2.84Å; G1572-T1574 PolarHBondContact O-N 2.72Å; T1574-Q1576 WeakPolarHBondContact OG1-CG 3.37Å; T1574-Q1576 PolarHBondContact OG1-OE1 3Å
1575C76.9Confident66.6Low0 Ų078.1 Ų78.10%044%0.437CS..THydrogen-bonded Turntrans59.737.9-175.6-52.80000114.8N1553 A1555 C1564 C1566 W1570 L1571 G1572N1553-C1575 PolarHBondContact ND2-O 2.6Å; A1555-C1575 HydrophobicContact CB-CB 3.5Å; A1555-C1575 WeakPolarHBondContact CB-SG 3.32Å; C1564-C1575 VanDerWaalsContact CB-SG 3.5Å; C1566-C1575 WeakPolarHBondContact CA-SG 3.16Å; C1566-C1575 HydrophobicContact CB-CB 3.71Å; C1566-C1575 WeakPolarHBondContact CB-SG 3.35Å; C1566-C1575 PolarHBondContact N-SG 3.13Å; C1566-C1575 VanDerWaalsContact SG-CA 3.53Å; C1566-C1575 WeakPolarHBondContact SG-CB 3.27Å; C1566-C1575 CovalentContact SG-SG 2.04Å; C1566-C1575 PolarHBondContact SG-SG 2.91Å; W1570-C1575 HydrophobicContact CB-CB 4.43Å; L1571-C1575 CarbonylContact O-C 3.57Å; L1571-C1575 VanDerWaalsContact O-CA 3.25Å; L1571-C1575 WeakPolarHBondContact O-CA 3.2Å; G1572-C1575 PolarHBondContact O-N 3.46Å
1576Q75Confident65.4Low99 Ų9976.3 Ų76.346%0.46343%0.434SS..  trans-104.7-11.7-177.2-70.2178.8-55.500114.6Y1552 L1571 T1574Y1552-Q1576 VanDerWaalsContact CD2-CD 3.47Å; Y1552-Q1576 HydrophobicContact CD2-CG 3.62Å; Y1552-Q1576 HydrophobicContact CE2-CG 4.41Å; Y1552-Q1576 HydrophobicContact CG-CG 3.72Å; L1571-Q1576 PolarHBondContact O-N 3.2Å; T1574-Q1576 WeakPolarHBondContact OG1-CG 3.37Å; T1574-Q1576 PolarHBondContact OG1-OE1 3Å
1577Q67.7Low64.4Low127 Ų12777.8 Ų77.859%0.59344%0.441SS*.EExtended strand (participates in β ladder)trans-91.9141.3177.7-69169.4-42.600109.4W1570 L1571W1570-Q1577 CarbonylContact C-O 3.56Å; W1570-Q1577 WeakPolarHBondContact CA-O 3.43Å; L1571-Q1577 HydrophobicContact CB-CB 4.02Å; L1571-Q1577 PolarHBondContact N-O 3.09Å; L1571-Q1577 PolarHBondContact O-N 3Å; L1571-Q1577 VanDerWaalsContact O-N 3.11Å
1578E65.1Low63.3Low79 Ų7985.6 Ų85.637%0.36947%0.465SS..EExtended strand (participates in β ladder)trans-83.7141.6175.3-67.4179167.400110.5G1569 W1570 Y1580G1569-E1578 WeakPolarHBondContact O-CA 3.36Å; W1570-E1578 HydrophobicContact CE3-CG 4.03Å; W1570-E1578 HydrophobicContact CH2-CG 3.82Å; W1570-E1578 HydrophobicContact CZ3-CG 3.44Å; W1570-E1578 VanDerWaalsContact CZ3-CG 3.44Å; E1578-Y1580 HydrophobicContact CB-CE1 3.86Å; E1578-Y1580 HydrophobicContact CB-CE2 4.22Å; E1578-Y1580 PolarHBondContact O-N 3.25Å; E1578-Y1580 WeakPolarHBondContact OE2-CE1 3.3Å; E1578-Y1580 VanDerWaalsContact OE2-CZ 3.3Å; E1578-Y1580 PolarHBondContact OE2-OH 3.36Å
1579D58.4Low62.4Low42 Ų4285.1 Ų85.123%0.22547%0.466CS..  trans-85.598.3173.5-169.51000111.2G1569 L1571 S1581G1569-D1579 PolarHBondContact O-N 2.95Å; L1571-D1579 HydrophobicContact CD1-CB 3.78Å; L1571-D1579 HydrophobicContact CD2-CB 4.03Å; L1571-D1579 HydrophobicContact CG-CB 3.73Å; D1579-S1581 VanDerWaalsContact C-N 3.32Å; D1579-S1581 WeakPolarHBondContact OD1-CA 3.19Å; D1579-S1581 WeakPolarHBondContact OD1-CB 3.37Å; D1579-S1581 PolarHBondContact OD1-N 2.7Å
1580Y64.1Low61.6Low187 Ų18789.5 Ų89.573%0.73349%0.487SS*.  trans-83.5-3.2172.8-55.3-58.8000113.7E1578 H1582E1578-Y1580 HydrophobicContact CB-CE1 3.86Å; E1578-Y1580 HydrophobicContact CB-CE2 4.22Å; E1578-Y1580 PolarHBondContact O-N 3.25Å; E1578-Y1580 WeakPolarHBondContact OE2-CE1 3.3Å; E1578-Y1580 VanDerWaalsContact OE2-CZ 3.3Å; E1578-Y1580 PolarHBondContact OE2-OH 3.36Å; Y1580-H1582 VanDerWaalsContact C-N 3.32Å; Y1580-H1582 PolarHBondContact O-N 3.26Å
1581S58.6Low60Low96 Ų9692.5 Ų92.567%0.67151%0.51SS*.SBendtrans-75.9-20.7-176.6-166.70000113.3D1579D1579-S1581 VanDerWaalsContact C-N 3.32Å; D1579-S1581 WeakPolarHBondContact OD1-CA 3.19Å; D1579-S1581 WeakPolarHBondContact OD1-CB 3.37Å; D1579-S1581 PolarHBondContact OD1-N 2.7Å
1582H52Low58.6Low119 Ų11994 Ų9455%0.55152%0.523SS*.SBendtrans-133.1138173.3-69.2-78.1000109.6Y1580 I1584Y1580-H1582 VanDerWaalsContact C-N 3.32Å; Y1580-H1582 PolarHBondContact O-N 3.26Å; H1582-I1584 HydrophobicContact CB-CD1 3.87Å; H1582-I1584 HydrophobicContact CB-CG1 4.06Å; H1582-I1584 PolarHBondContact O-N 3.32Å
1583N55.2Low56.9Low173 Ų17399.8 Ų99.893%0.92555%0.546SS*.  trans-73.754.6178.9-72.1-55.4000112.6
1584I50.2Low54.9Low89 Ų89102.5 Ų102.546%0.45655%0.547SS..  trans-102.2102176.1-60.6168.2000105.9A1568 H1582A1568-I1584 HydrophobicContact CB-CG2 4.39Å; H1582-I1584 HydrophobicContact CB-CD1 3.87Å; H1582-I1584 HydrophobicContact CB-CG1 4.06Å; H1582-I1584 PolarHBondContact O-N 3.32Å
1585P53.8Low52.8Low104 Ų104106.1 Ų106.168%0.67557%0.568SS**PPolyproline II helixtrans-60.5128.7-17623.6-32.9000110.1T1587P1585-T1587 PolarHBondContact O-N 3.39Å; P1585-T1587 VanDerWaalsContact O-N 3.13Å
1586P50.8Low50.5Low58 Ų58111.3 Ų111.338%0.37761%0.605SS.*PPolyproline II helixtrans-62.7117.8-169.622.2-32.8000110.8W1570 R1588W1570-P1586 HydrophobicContact CZ2-CB 3.85Å; P1586-R1588 PolarHBondContact O-N 3.04Å
1587T55.8Low48.3Very low82 Ų82118.7 Ų118.750%0.50363%0.628SS.*PPolyproline II helixtrans-78.9124.4-177.854.90000110A1568 P1585 G1589A1568-T1587 PolarHBondContact O-N 2.73Å; P1585-T1587 PolarHBondContact O-N 3.39Å; P1585-T1587 VanDerWaalsContact O-N 3.13Å; T1587-G1589 PolarHBondContact O-N 3.44Å; T1587-G1589 VanDerWaalsContact O-N 3.08Å
1588R46.2Very low46.4Very low191 Ų191115.4 Ų115.472%0.72163%0.628SS**  trans-78.693.5178.6-169.4175-170.1149.93.9109.7P1586 D1590 V1591P1586-R1588 PolarHBondContact O-N 3.04Å; R1588-D1590 PolarHBondContact O-N 2.72Å; R1588-V1591 PolarHBondContact O-N 2.7Å
1589G50.8Low44.6Very low49 Ų49121.2 Ų121.251%0.50566%0.656SS.*THydrogen-bonded Turntrans-57.5-14.7-175.100000116.1T1587 V1591T1587-G1589 PolarHBondContact O-N 3.44Å; T1587-G1589 VanDerWaalsContact O-N 3.08Å; G1589-V1591 VanDerWaalsContact C-N 3.28Å; G1589-V1591 PolarHBondContact O-N 3.17Å
1590D50.9Low43.2Very low101 Ų101129.4 Ų129.454%0.5469%0.685SS.*THydrogen-bonded Turntrans-77.7-3.6178.9-49.7-43.5000114.4R1588 P1592R1588-D1590 PolarHBondContact O-N 2.72Å; D1590-P1592 WeakPolarHBondContact O-CD 3.48Å
1591V40.3Very low41.4Very low103 Ų103131.6 Ų131.662%0.62469%0.692SS**SBendtrans-89.2100.6172.9-173.90000108.7R1588 G1589 N1593R1588-V1591 PolarHBondContact O-N 2.7Å; G1589-V1591 VanDerWaalsContact C-N 3.28Å; G1589-V1591 PolarHBondContact O-N 3.17Å; V1591-N1593 PolarHBondContact O-N 3.07Å
1592P37.5Very low40Very low101 Ų101141.2 Ų141.266%0.65672%0.716SS**  trans-62.9139.817628.1-35.3000109.5D1590 I1594D1590-P1592 WeakPolarHBondContact O-CD 3.48Å; P1592-I1594 PolarHBondContact O-N 3.04Å
1593N34.6Very low39.4Very low155 Ų155142.4 Ų142.483%0.82972%0.724SS**  trans-54.1112.7170.9-105.8-49.1000109.1V1591 V1595V1591-N1593 PolarHBondContact O-N 3.07Å; N1593-V1595 HydrophobicContact CB-CG2 4.38Å; N1593-V1595 PolarHBondContact O-N 3.49Å
1594I31.2Very low38.6Very low151 Ų151140.7 Ų140.777%0.77471%0.713SS**  trans-74.178.5171.9-57.7179.7000106.6P1592 S1596P1592-I1594 PolarHBondContact O-N 3.04Å; I1594-S1596 PolarHBondContact O-N 3.3Å
1595V33.5Very low37.9Very low122 Ų122143.6 Ų143.674%0.73973%0.728SS**  trans-60.7112170.8179.40000106.8N1593 R1597N1593-V1595 HydrophobicContact CB-CG2 4.38Å; N1593-V1595 PolarHBondContact O-N 3.49Å; V1595-R1597 PolarHBondContact O-N 3.1Å
1596S29.1Very low37Very low110 Ų110145.9 Ų145.977%0.76973%0.731SS**  trans-48.5110.8-172.3-52.80000111.3I1594 G1598I1594-S1596 PolarHBondContact O-N 3.3Å; S1596-G1598 VanDerWaalsContact C-N 3.31Å; S1596-G1598 PolarHBondContact O-N 2.75Å
1597R27.6Very low36.1Very low253 Ų253151.4 Ų151.496%0.95575%0.753SS**  trans-70.487.1-179.6-99.4-171170.4-174.7-1.7111V1595V1595-R1597 PolarHBondContact O-N 3.1Å
1598G28.6Very low34.8Very low58 Ų58156.1 Ų156.160%0.59877%0.769SS**  trans72.2108.5161.500000115.6S1596S1596-G1598 VanDerWaalsContact C-N 3.31Å; S1596-G1598 PolarHBondContact O-N 2.75Å
1599Q28.5Very low34Very low202 Ų202153.6 Ų153.694%0.94477%0.773SS**  -78.8146.2125-84.3-173.8-29.200108.7
1600Y27.5Very low32.7Very low214 Ų214161.6 Ų161.684%0.83979%0.794SS**  trans-74.8162.5179.8-78.8-115.2000110.7Y1602Y1600-Y1602 PolarHBondContact O-N 2.98Å
1601R25.7Very low31.2Very low232 Ų232166.7 Ų166.788%0.87582%0.815SS**  trans2.7104.7152-64.5173.6171.7173.8-5.1115.3
1602Y30.6Very low30.4Very low299 Ų299172.5 Ų172.5100%1.17383%0.832SS**  -157.4097.8-113.8-74.8000111.2Y1600Y1600-Y1602 PolarHBondContact O-N 2.98Å

Retrieved 1,602 of 1,602 residues in 4212.8 ms (Link to these results)