A0A077YY42_TRITR Loading...

EGF CA and EGF and hEGF domain containing protein

AlphaFold DB , UniProt , Accession A0A077YY42, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 874 aa.

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(Predicted Aligned Error values between residue pairs)
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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
1M36.4Very low33.7Very low241 Ų241158.1 Ų158.1100%1.18784%0.837SS**  0970-62.1160.8-176.900105.6
2A33.6Very low33.2Very low93 Ų93165 Ų16577%0.76984%0.843SS**  74.9126.174.100000111.9
3M33.5Very low33Very low174 Ų174168.9 Ų168.986%0.85785%0.851SS**  cis-155.2138.7-6-96.9176.9-17700110.4
4L32.2Very low32.7Very low167 Ų167162.4 Ų162.487%0.87484%0.835SS**  trans32.3156133.7-65.9171000124.5
5P41.8Very low32.4Very low105 Ų105167.7 Ų167.768%0.68284%0.841SS**  trans-115.9174.4-16544-34000116.2
6N34.7Very low32.4Very low144 Ų144172.6 Ų172.677%0.7785%0.846SS**  trans-178162.9160.6-98.6-62.3000107.2
7R33.6Very low32.2Very low203 Ų203173.9 Ų173.977%0.76685%0.847SS**  cis-165.6149.81.7-133.3159-167-158.52.6108.6
8H31.2Very low32.1Very low180 Ų180170.7 Ų170.783%0.83385%0.845SS**  trans48.3152.7141.2-79.6-134.4000121.4
9S33.4Very low32.1Very low99 Ų99166.2 Ų166.269%0.69284%0.837SS**  cis-161149.76.6480000114.1
10R28.8Very low32.1Very low254 Ų254166.6 Ų166.696%0.95884%0.84SS**  trans19.2127.1144-62.1177.6175.8172-1.8120.5
11G31.5Very low32Very low79 Ų79168 Ų16881%0.81484%0.835SS**  trans-153.6138.5151.700000111.2
12R27.2Very low31.8Very low241 Ų241160.9 Ų160.991%0.90980%0.801SS**  trans-122.9135.6179.1-76.3177169.4171.9-4.8110
13F31.7Very low31.7Very low216 Ų216164 Ų16495%0.94780%0.804SS**  trans-159.1162.9142.8-110.4-74000111.1
14A28.6Very low31.4Very low77 Ų77164 Ų16464%0.63680%0.804SS**  -158.3159.8-127.500000114.5
15R28.6Very low31.4Very low243 Ų243163.2 Ų163.292%0.91781%0.806SS**  trans72.2156.4174.5-56.2175.7172.1176.8-4.8112.8
16R31.7Very low30.8Very low245 Ų245165.8 Ų165.893%0.92581%0.813SS**  cis-125.1174.818.5-71.2177.2169.4179-4.4114.1
17K28.3Very low30.5Very low196 Ų196165.3 Ų165.385%0.85282%0.819SS**  trans-126.9173.8178.1-109.5-167.1178.7-171.10109.7
18S32Very low30.2Very low116 Ų116159.9 Ų159.981%0.81181%0.813SS**  trans82152.1158.7-54.20000117.6
19A31.5Very low30.2Very low85 Ų85161.1 Ų161.170%0.70282%0.816SS**  cis-177.8167.5-22.600000108.8
20I31.9Very low30.1Very low174 Ų174160.2 Ų160.289%0.89281%0.814SS**  trans-173.8155.1145.1-100.9153.8000111.2
21R30.4Very low30Very low197 Ų197160 Ų16074%0.74381%0.814SS**  trans-95.1-167.8179-60.5-178.1173.9172.5-5.4110.6P874R21-P874 PolarHBondContact NH1-O 3.44Å
22L30.8Very low30.2Very low91 Ų91161.1 Ų161.148%0.47681%0.807SS.*  cis-161.514613.7-165.270.8000107.3P874L22-P874 HydrophobicContact CD2-CB 4.18Å
23L31.6Very low30.3Very low157 Ų157155.7 Ų155.782%0.82280%0.801SS**  174160.299.5-95.2166.8000111.9
24M28.7Very low30.2Very low175 Ų175154.2 Ų154.286%0.86279%0.794SS**  trans-129.5153.3-179.8-61.4-175.7-79.100111.7
25V32.5Very low30.3Very low151 Ų151155.3 Ų155.392%0.91580%0.803SS**  trans-142.6149.5142.9-179.90000109.2
26L28.3Very low30.5Very low159 Ų159151.8 Ų151.883%0.83280%0.795SS**  trans-80151.6-170.5-59.2158.4000114.6
27C28.2Very low30.9Very low133 Ų133151.5 Ų151.590%0.89979%0.794SS**  -158.5156.5125.1-147.20000110.8
28S27.9Very low31.3Very low89 Ų89143.9 Ų143.962%0.62277%0.765SS**  trans-125.2147.4-169.3-57.30000112.2
29F31.3Very low31.8Very low206 Ų206144.3 Ų144.390%0.90477%0.765SS**  167.6109.6127.3-95.3-68.3000113.4
30A30.4Very low32Very low80 Ų80145 Ų14566%0.66177%0.771SS**  trans42130.6147.800000122.8
31W28.2Very low32.1Very low249 Ų249144.1 Ų144.194%0.94377%0.768SS**  176.3156.999.6-95.975000108.9
32P34.2Very low32.2Very low103 Ų103141.1 Ų141.167%0.66977%0.771SS**  trans-111.8139-156.638.6-31.2000118.3
33T29.2Very low32.3Very low128 Ų128143.8 Ų143.879%0.78579%0.786SS**  trans27.6123.4143.860.20000121.9
34F29.7Very low32.3Very low184 Ų184142.2 Ų142.281%0.80779%0.785SS**  -144.2134.2129.3-100.5-80.7000109.7F36F34-F36 HydrophobicContact CB-CE2 4.48Å; F34-F36 AromaticContact CD1-CE2 3.66Å; F34-F36 HydrophobicContact CD1-CE2 3.66Å; F34-F36 AromaticContact CD1-CZ 3.72Å; F34-F36 HydrophobicContact CD1-CZ 3.72Å; F34-F36 HydrophobicContact CE1-CE2 4.34Å; F34-F36 AromaticContact CE1-CZ 3.94Å; F34-F36 HydrophobicContact CE1-CZ 3.94Å; F34-F36 HydrophobicContact CG-CE2 4.37Å
35A30.4Very low32.7Very low100 Ų100141.3 Ų141.383%0.82678%0.779SS**  trans-146.7109.2174.600000108.9
36F33.5Very low32.6Very low170 Ų170142.9 Ų142.975%0.74677%0.774SS**  trans-85.2142.6179.9-71.8-86.4000110.9F34F34-F36 HydrophobicContact CB-CE2 4.48Å; F34-F36 AromaticContact CD1-CE2 3.66Å; F34-F36 HydrophobicContact CD1-CE2 3.66Å; F34-F36 AromaticContact CD1-CZ 3.72Å; F34-F36 HydrophobicContact CD1-CZ 3.72Å; F34-F36 HydrophobicContact CE1-CE2 4.34Å; F34-F36 AromaticContact CE1-CZ 3.94Å; F34-F36 HydrophobicContact CE1-CZ 3.94Å; F34-F36 HydrophobicContact CG-CE2 4.37Å
37R41Very low32.9Very low238 Ų238144.5 Ų144.590%0.89878%0.777SS**  trans-130.6131.9-179.2-166.2178.8-167.9179.93.6107.2
38C36.7Very low33.3Very low36 Ų36146.4 Ų146.424%0.24378%0.775CS.*  trans-53.8133.1176.8-54.80000109.4C58C38-C58 HydrophobicContact CB-CB 4.11Å; C38-C58 WeakPolarHBondContact CB-SG 3.33Å; C38-C58 WeakPolarHBondContact SG-CB 3.43Å; C38-C58 CovalentContact SG-SG 2.05Å; C38-C58 PolarHBondContact SG-SG 3.13Å
39P41.2Very low33.9Very low125 Ų125145.8 Ų145.881%0.81277%0.77SS**  trans-59.5139-178.9-24.634.6000111.9
40A36.1Very low34.3Very low100 Ų100142.2 Ų142.283%0.82675%0.752SS**  trans-104.884-175.900000110.9
41D34.4Very low35Very low155 Ų155143.9 Ų143.983%0.82974%0.742SS**  trans-138.2147.6170.7-97.5-54.1000111.2
42V31.9Very low36Very low135 Ų135133.2 Ų133.282%0.81870%0.703SS**SBendtrans75106.1177.2-165.70000118
43N32.3Very low36.1Very low146 Ų146132.1 Ų132.178%0.78170%0.698SS**  trans76.9131160.7-103.5-0.4000121
44P32.7Very low36.6Very low124 Ų124132.4 Ų132.481%0.80570%0.695SS**SBendtrans-104.529.1-16543.4-39.9000116.4
45E36.1Very low37.5Very low157 Ų157126 Ų12673%0.73467%0.672SS**SBendtrans-111-3.2-172.1-73.5-163.8136.100116.7
46F31.9Very low38.2Very low184 Ų184129 Ų12981%0.80767%0.67SS**  trans-134.6128.8-174.9-65.9-85.7000113
47E34.6Very low38.8Very low193 Ų193129.5 Ų129.590%0.90267%0.666SS**  trans-90.5157.3177.5-64.8-173.4121.600112.3
48M36.4Very low39Very low172 Ų172121 Ų12185%0.84764%0.643SS**  trans64.2106.9173.7-64.2-179.661.200117.4
49S39.4Very low39.4Very low76 Ų76122.8 Ų122.853%0.53165%0.649SS.*EExtended strand (participates in β ladder)trans-114.9150.7149.551.80000108.6I59S49-I59 WeakPolarHBondContact CA-O 3.43Å; S49-I59 WeakPolarHBondContact CB-O 3.21Å
50Y41.2Very low39.6Very low132 Ų132121.7 Ų121.752%0.51864%0.64SS.*EExtended strand (participates in β ladder)trans-121.7149.3174.6107.4-91.9000110.7D52 C58 I59Y50-D52 HydrophobicContact CE2-CB 3.9Å; Y50-C58 CarbonylContact O-C 3.48Å; Y50-C58 WeakPolarHBondContact O-CA 3.4Å; Y50-I59 HydrophobicContact CD1-CB 4.01Å; Y50-I59 HydrophobicContact CD1-CG2 4.48Å; Y50-I59 HydrophobicContact CE1-CB 3.96Å; Y50-I59 HydrophobicContact CE1-CD1 3.75Å; Y50-I59 HydrophobicContact CE1-CG1 4.3Å; Y50-I59 HydrophobicContact CE1-CG2 4.32Å; Y50-I59 PolarHBondContact N-O 3.42Å; Y50-I59 PolarHBondContact O-N 2.58Å
51Y43.8Very low39.7Very low115 Ų115122.3 Ų122.345%0.45163%0.634SS.*EExtended strand (participates in β ladder)trans-95.9119.1175.7178.9-90.5000109.2
52D49Very low39.6Very low24 Ų24125.3 Ų125.313%0.12863%0.633CS.*EExtended strand (participates in β ladder)trans-86.6111.8175.5-179.421.4000111Y50 N54 S55 E56 R57 I59Y50-D52 HydrophobicContact CE2-CB 3.9Å; D52-N54 PolarHBondContact O-N 2.85Å; D52-N54 WeakPolarHBondContact OD1-CB 3.32Å; D52-N54 PolarHBondContact OD1-N 3.08Å; D52-S55 PolarHBondContact O-N 2.89Å; D52-S55 WeakPolarHBondContact OD2-CB 3.42Å; D52-S55 PolarHBondContact OD2-N 2.98Å; D52-S55 PolarHBondContact OD2-OG 2.8Å; D52-E56 PolarHBondContact O-N 2.85Å; D52-R57 PolarHBondContact N-O 3.26Å; D52-I59 HydrophobicContact CB-CD1 4.05Å
53S36.4Very low39.6Very low80 Ų80126.7 Ų126.756%0.55964%0.636SS**THydrogen-bonded Turntrans-64.5-19.4174.855.10000113.5
54N39.9Very low39.4Very low135 Ų135127.5 Ų127.572%0.72264%0.64SS**THydrogen-bonded Turntrans-95.5-10.6-175.2-62.4-7.1000113.1D52D52-N54 PolarHBondContact O-N 2.85Å; D52-N54 WeakPolarHBondContact OD1-CB 3.32Å; D52-N54 PolarHBondContact OD1-N 3.08Å
55S48.5Very low39.3Very low48 Ų48131.5 Ų131.534%0.33664%0.644SS.*THydrogen-bonded Turntrans-131.84.1176.469.30000115.5D52 R57D52-S55 PolarHBondContact O-N 2.89Å; D52-S55 WeakPolarHBondContact OD2-CB 3.42Å; D52-S55 PolarHBondContact OD2-N 2.98Å; D52-S55 PolarHBondContact OD2-OG 2.8Å; S55-R57 WeakPolarHBondContact O-CG 3.28Å; S55-R57 PolarHBondContact O-N 2.85Å
56E46.4Very low38.7Very low164 Ų164136 Ų13677%0.76666%0.655SS**THydrogen-bonded Turntrans55.933-179.6-57.8-169.7142.700113.9D52D52-E56 PolarHBondContact O-N 2.85Å
57R46Very low38.5Very low180 Ų180133 Ų13368%0.67966%0.656SS**EExtended strand (participates in β ladder)trans-128.8144-172.3-73.1164.3-172.4-142.1-2.1112.7D52 S55D52-R57 PolarHBondContact N-O 3.26Å; S55-R57 WeakPolarHBondContact O-CG 3.28Å; S55-R57 PolarHBondContact O-N 2.85Å
58C44.7Very low38.2Very low60 Ų60129.4 Ų129.441%0.40565%0.653SS.*EExtended strand (participates in β ladder)trans-84.2120.1165.9-56.50000108.8C38 Y50C38-C58 HydrophobicContact CB-CB 4.11Å; C38-C58 WeakPolarHBondContact CB-SG 3.33Å; C38-C58 WeakPolarHBondContact SG-CB 3.43Å; C38-C58 CovalentContact SG-SG 2.05Å; C38-C58 PolarHBondContact SG-SG 3.13Å; Y50-C58 CarbonylContact O-C 3.48Å; Y50-C58 WeakPolarHBondContact O-CA 3.4Å
59I45.7Very low37.7Very low73 Ų73124.9 Ų124.937%0.37465%0.65SS.*EExtended strand (participates in β ladder)trans-98140.5-178.6-64.4176.5000109.8S49 Y50 D52S49-I59 WeakPolarHBondContact CA-O 3.43Å; S49-I59 WeakPolarHBondContact CB-O 3.21Å; Y50-I59 HydrophobicContact CD1-CB 4.01Å; Y50-I59 HydrophobicContact CD1-CG2 4.48Å; Y50-I59 HydrophobicContact CE1-CB 3.96Å; Y50-I59 HydrophobicContact CE1-CD1 3.75Å; Y50-I59 HydrophobicContact CE1-CG1 4.3Å; Y50-I59 HydrophobicContact CE1-CG2 4.32Å; Y50-I59 PolarHBondContact N-O 3.42Å; Y50-I59 PolarHBondContact O-N 2.58Å; D52-I59 HydrophobicContact CB-CD1 4.05Å
60T43.6Very low37.2Very low102 Ų102127.7 Ų127.763%0.62666%0.664SS**EExtended strand (participates in β ladder)trans-126.7141.4-175.762.90000111.4R62T60-R62 PolarHBondContact O-N 2.72Å
61V38.7Very low36.5Very low113 Ų113131.1 Ų131.169%0.68568%0.681SS**  trans-89.597.3-174.9-1750000110.8
62R32.2Very low35.7Very low219 Ų219132.2 Ų132.283%0.82670%0.695SS**  trans-136.4109.9163.5-71.4-175.9178.6175.81.6108.5T60T60-R62 PolarHBondContact O-N 2.72Å
63D31.7Very low34.5Very low164 Ų164143.1 Ų143.188%0.87773%0.734SS**  trans173.9-17.2155.8-94.9-20.6000113.4K65D63-K65 PolarHBondContact O-N 3.21Å
64L28.8Very low34Very low163 Ų163146.6 Ų146.685%0.85375%0.745SS**  trans-70.794.9-178.2-68.1172.8000112.9
65K29.9Very low33.3Very low207 Ų207147.3 Ų147.390%0.975%0.747SS**  trans-64.8146.2171.6-84.3-178.8177.5172.90112.2D63D63-K65 PolarHBondContact O-N 3.21Å
66R24.2Very low32.2Very low253 Ų253150.2 Ų150.296%0.95577%0.768SS**  trans-85.7108.4-168.4-173.1-172.1-160.8172.77.1112
67S27.6Very low31.1Very low119 Ų119147.1 Ų147.183%0.83277%0.77SS**  trans-99.8143.7166.1-169.40000111.6
68S27.8Very low30.2Very low119 Ų119147 Ų14783%0.83278%0.775SS**  trans-93.8128.5-17553.20000112.3
69G26.3Very low29.3Very low77 Ų77151.7 Ų151.779%0.79480%0.796SS**SBendtrans172-34.4165.500000118.1
70V28.3Very low28.4Very low135 Ų135154.8 Ų154.882%0.81882%0.818SS**  trans-130.2130.5-167.8-172.50000112.6
71K26.9Very low27.5Very low203 Ų203155.8 Ų155.888%0.88383%0.827SS**  trans-93.193.9161.7-76-177.7177178.70109.1
72N26.8Very low26.8Very low138 Ų138156.1 Ų156.174%0.73884%0.835SS**  trans-172.9144.2153.4-96.3-19.7000109.4
73W24.4Very low26.6Very low253 Ų253150 Ų15096%0.95883%0.832SS**  trans-89.4115.7174.7-64.374.9000108.7
74I25.5Very low26.4Very low153 Ų153147.8 Ų147.879%0.78583%0.828SS**  trans-130.1107.7170-57.5179.9000106.8
75I25.5Very low26.3Very low150 Ų150150 Ų15077%0.76983%0.832SS**  trans-84.8126.2174.5-61.2173.8000107.1A77I75-A77 PolarHBondContact O-N 2.76Å
76S24.9Very low26.2Very low109 Ų109145.1 Ų145.176%0.76282%0.821SS**  trans-72.8118175.6-170.60000109.7K78S76-K78 PolarHBondContact O-N 3.04Å; S76-K78 VanDerWaalsContact O-N 3.15Å
77A24.6Very low26.3Very low100 Ų100140.6 Ų140.683%0.82682%0.816SS**  trans-83.589.6-177.100000111.6I75I75-A77 PolarHBondContact O-N 2.76Å
78K25.8Very low26.2Very low177 Ų177140.2 Ų140.277%0.7781%0.813SS**  trans-130.3160.3152.4-85.8-173170.9-1780108.8S76S76-K78 PolarHBondContact O-N 3.04Å; S76-K78 VanDerWaalsContact O-N 3.15Å
79D26.5Very low26Very low159 Ų159141.4 Ų141.485%0.8582%0.816SS**SBendtrans73.137.1167.7-45.6-25.4000118.2
80V26.6Very low25.9Very low137 Ų137145 Ų14583%0.8382%0.815SS**  trans-141105.7159.7-173.80000112.2
81C24.1Very low25.7Very low123 Ų123149.1 Ų149.183%0.83182%0.818SS**  trans173.1105.6145.2-106.60000112.3
82S25.3Very low25.5Very low121 Ų121144.2 Ų144.285%0.84681%0.809SS**  trans177.183.5154.629.30000112.9
83A27Very low25.3Very low91 Ų91149.8 Ų149.875%0.75282%0.82SS**  trans-152.9128162.500000109.2
84S27Very low25.4Very low116 Ų116143.2 Ų143.281%0.81181%0.808SS**  trans-122.9147.9-169.751.60000112.8
85F26.9Very low25.4Very low210 Ų210145.3 Ų145.392%0.92181%0.814SS**  trans-127.3147169.6-86.4-84.6000110.1
86P28.2Very low25.4Very low105 Ų105144.9 Ų144.968%0.68281%0.813SS**  trans-96.2172.1-165.738.2-37.8000115
87N25.6Very low25.5Very low157 Ų157146.8 Ų146.884%0.8481%0.81SS**  trans73.579.7158.8-61.2-15.5000119.5
88S26.3Very low25.7Very low112 Ų112148.4 Ų148.478%0.78380%0.803SS**  -158.2134.7127.464.20000111.5
89T24.3Very low25.8Very low144 Ų144147 Ų14788%0.88381%0.805SS**  trans-87.9109.7-176.850.10000112.6
90I23.5Very low26Very low151 Ų151142.1 Ų142.177%0.77478%0.783SS**  trans-132.2150.6162.8-61.5-175.5000108.8
91Y23.6Very low26.2Very low223 Ų223139.7 Ų139.788%0.87576%0.764SS**  trans-51.7148.6-162.6-69-92.4000117.7
92S22.9Very low26.5Very low100 Ų100137.1 Ų137.170%0.69975%0.748SS**  trans-71.2133.4-176.554.50000115.3
93W22.9Very low26.9Very low254 Ų254135.4 Ų135.496%0.96274%0.736SS**  trans-135.4150138.6-7593.5000107.9
94T26.2Very low27.2Very low116 Ų116136.4 Ų136.471%0.71273%0.725SS**  trans-91.7124.4-167.249.10000113.5L96T94-L96 PolarHBondContact O-N 2.88Å
95E24.7Very low27.5Very low197 Ų197134.1 Ų134.192%0.92170%0.703SS**  trans-73.2108.6161.7-67.7-179.1131.100109.7
96L25.6Very low27.8Very low141 Ų141128.7 Ų128.774%0.73868%0.684SS**  trans-140.3163.9171.1-80.6168.4000109.1T94T94-L96 PolarHBondContact O-N 2.88Å
97E28.6Very low28.2Very low149 Ų149127 Ų12770%0.69667%0.669SS**SBendtrans81.6-8.7168.9-49-159.614000120.6S100 I101E97-S100 PolarHBondContact O-N 3.4Å; E97-I101 PolarHBondContact O-N 3.3Å
98L27.9Very low28.6Very low133 Ų133123.6 Ų123.670%0.69665%0.65SS**Hα-helixtrans-65-44.3179.3-87.3168.8000114.6S100 I101L98-S100 VanDerWaalsContact C-N 3.31Å; L98-S100 PolarHBondContact O-N 2.85Å; L98-I101 PolarHBondContact O-N 2.03Å
99D27.4Very low28.9Very low149 Ų149125 Ų12580%0.79764%0.644SS**Hα-helixtrans-69.5-28.7179.7-63.2-48.9000113.1I101 S102 S103D99-I101 VanDerWaalsContact C-N 3.34Å; D99-I101 PolarHBondContact O-N 2.79Å; D99-S102 PolarHBondContact O-N 2.94Å; D99-S103 PolarHBondContact O-N 3.24Å
100S31.1Very low29.4Very low56 Ų56121.6 Ų121.639%0.39263%0.626SS.*Hα-helixtrans-61.7-43.4177.8-1710000111.3E97 L98 S102 S103 Q104E97-S100 PolarHBondContact O-N 3.4Å; L98-S100 VanDerWaalsContact C-N 3.31Å; L98-S100 PolarHBondContact O-N 2.85Å; S100-S102 PolarHBondContact O-N 3.45Å; S100-S103 PolarHBondContact O-N 2.94Å; S100-Q104 WeakPolarHBondContact O-CG 2.99Å; S100-Q104 PolarHBondContact O-N 3.04Å
101I30.6Very low29.8Very low85 Ų85122.7 Ų122.744%0.43662%0.621SS.*Hα-helixtrans-67.8-36.3-176.9-63.8167.6000111.1E97 L98 D99 Q104 L105E97-I101 PolarHBondContact O-N 3.3Å; L98-I101 PolarHBondContact O-N 2.03Å; D99-I101 VanDerWaalsContact C-N 3.34Å; D99-I101 PolarHBondContact O-N 2.79Å; I101-Q104 PolarHBondContact O-N 3.3Å; I101-L105 HydrophobicContact CG2-CD1 3.92Å; I101-L105 HydrophobicContact CG2-CG 4.39Å; I101-L105 WeakPolarHBondContact O-CB 3.49Å; I101-L105 VanDerWaalsContact O-CG 3.31Å; I101-L105 WeakPolarHBondContact O-CG 3.46Å; I101-L105 PolarHBondContact O-N 2.86Å
102S31.7Very low30.2Very low70 Ų70116.5 Ų116.549%0.4960%0.602SS.*Hα-helixtrans-67.3-40.4175.7-166.20000112.1D99 S100 L105 N106D99-S102 PolarHBondContact O-N 2.94Å; S100-S102 PolarHBondContact O-N 3.45Å; S102-L105 PolarHBondContact O-N 3Å; S102-N106 PolarHBondContact O-N 3.09Å; S102-N106 PolarHBondContact O-ND2 3.02Å
103S32.7Very low30.5Very low84 Ų84114.9 Ų114.959%0.58760%0.601SS**Hα-helixtrans-60.6-50.3173.8-175.90000111.5D99 S100 L105 N106 D107D99-S103 PolarHBondContact O-N 3.24Å; S100-S103 PolarHBondContact O-N 2.94Å; S103-L105 PolarHBondContact O-N 3.04Å; S103-N106 PolarHBondContact O-N 2.95Å; S103-D107 PolarHBondContact O-N 3.37Å
104Q33Very low31Very low112 Ų112111 Ų11152%0.52359%0.593SS.*Hα-helixtrans-65.4-35.3179.8-68.5178.88.500113S100 I101 N106 D107 I108S100-Q104 WeakPolarHBondContact O-CG 2.99Å; S100-Q104 PolarHBondContact O-N 3.04Å; I101-Q104 PolarHBondContact O-N 3.3Å; Q104-N106 PolarHBondContact O-N 3.25Å; Q104-D107 PolarHBondContact O-N 2.84Å; Q104-I108 WeakPolarHBondContact O-CB 3.25Å; Q104-I108 WeakPolarHBondContact O-CD1 3.28Å; Q104-I108 WeakPolarHBondContact O-CG1 3.21Å; Q104-I108 PolarHBondContact O-N 3.34Å
105L33.1Very low31.2Very low68 Ų68109.5 Ų109.536%0.35658%0.584SS.*Hα-helixtrans-62.7-39174.9-83.6166.7000112.7I101 S102 S103 I108 Q109I101-L105 HydrophobicContact CG2-CD1 3.92Å; I101-L105 HydrophobicContact CG2-CG 4.39Å; I101-L105 WeakPolarHBondContact O-CB 3.49Å; I101-L105 VanDerWaalsContact O-CG 3.31Å; I101-L105 WeakPolarHBondContact O-CG 3.46Å; I101-L105 PolarHBondContact O-N 2.86Å; S102-L105 PolarHBondContact O-N 3Å; S103-L105 PolarHBondContact O-N 3.04Å; L105-I108 PolarHBondContact O-N 2.97Å; L105-Q109 WeakPolarHBondContact O-CG 3.36Å; L105-Q109 PolarHBondContact O-N 2.98Å
106N33Very low31.5Very low97 Ų97106.1 Ų106.152%0.51958%0.577SS.*Hα-helixtrans-69.6-38.5176.9-73-67.3000112S102 S103 Q104 Q109 S110S102-N106 PolarHBondContact O-N 3.09Å; S102-N106 PolarHBondContact O-ND2 3.02Å; S103-N106 PolarHBondContact O-N 2.95Å; Q104-N106 PolarHBondContact O-N 3.25Å; N106-Q109 PolarHBondContact O-N 3.39Å; N106-S110 PolarHBondContact O-N 2.8Å
107D36.5Very low31.8Very low70 Ų70105.3 Ų105.337%0.37457%0.573SS.*Hα-helixtrans-65.5-41172.8-174.156.1000111.6S103 Q104 S110 R111S103-D107 PolarHBondContact O-N 3.37Å; Q104-D107 PolarHBondContact O-N 2.84Å; D107-S110 PolarHBondContact O-N 2.78Å; D107-S110 PolarHBondContact O-OG 3.33Å; D107-S110 VanDerWaalsContact O-OG 3.07Å; D107-R111 WeakPolarHBondContact O-CB 3.01Å; D107-R111 VanDerWaalsContact O-CG 3.29Å; D107-R111 WeakPolarHBondContact O-CG 3.46Å; D107-R111 PolarHBondContact O-N 3.38Å; D107-R111 IonicContact OD1-CZ 2.77Å; D107-R111 IonicContact OD1-NE 2.64Å; D107-R111 PolarHBondContact OD1-NE 3.18Å; D107-R111 IonicContact OD1-NH2 2.85Å; D107-R111 PolarHBondContact OD1-NH2 3.37Å; D107-R111 VanDerWaalsContact OD1-NH2 3.07Å; D107-R111 IonicContact OD2-CZ 2.64Å; D107-R111 IonicContact OD2-NE 2.76Å; D107-R111 PolarHBondContact OD2-NE 3.3Å; D107-R111 IonicContact OD2-NH2 3.92Å; D107-R111 PolarHBondContact OD2-NH2 3.19Å
108I35.1Very low32.3Very low85 Ų85103.3 Ų103.344%0.43657%0.567SS.*Hα-helixtrans-63.3-42.4174.1-71.7165.4000111.3Q104 L105 L112Q104-I108 WeakPolarHBondContact O-CB 3.25Å; Q104-I108 WeakPolarHBondContact O-CD1 3.28Å; Q104-I108 WeakPolarHBondContact O-CG1 3.21Å; Q104-I108 PolarHBondContact O-N 3.34Å; L105-I108 PolarHBondContact O-N 2.97Å; I108-L112 HydrophobicContact CG2-CD1 3.62Å; I108-L112 HydrophobicContact CG2-CG 4.28Å; I108-L112 VanDerWaalsContact O-CB 3.3Å; I108-L112 WeakPolarHBondContact O-CB 3.41Å; I108-L112 VanDerWaalsContact O-CG 3.31Å; I108-L112 WeakPolarHBondContact O-CG 3.34Å; I108-L112 PolarHBondContact O-N 2.04Å
109Q32Very low32.7Very low140 Ų14097.9 Ų97.965%0.65454%0.543SS*.Hα-helixtrans-65.1-39174.9-77.3-168.4-94.100112.6L105 N106 G113L105-Q109 WeakPolarHBondContact O-CG 3.36Å; L105-Q109 PolarHBondContact O-N 2.98Å; N106-Q109 PolarHBondContact O-N 3.39Å; Q109-G113 PolarHBondContact O-N 3.37Å
110S34.6Very low33.2Very low74 Ų7493.9 Ų93.952%0.51752%0.521SS..Hα-helixtrans-68.7-39.317982.40000112.1N106 D107N106-S110 PolarHBondContact O-N 2.8Å; D107-S110 PolarHBondContact O-N 2.78Å; D107-S110 PolarHBondContact O-OG 3.33Å; D107-S110 VanDerWaalsContact O-OG 3.07Å
111R32.9Very low33.9Very low174 Ų17495.8 Ų95.866%0.65752%0.523SS*.Hα-helixtrans-76-36.2179.7-67.6176.8-167.5-111.91.8113.9D107 G113D107-R111 WeakPolarHBondContact O-CB 3.01Å; D107-R111 VanDerWaalsContact O-CG 3.29Å; D107-R111 WeakPolarHBondContact O-CG 3.46Å; D107-R111 PolarHBondContact O-N 3.38Å; D107-R111 IonicContact OD1-CZ 2.77Å; D107-R111 IonicContact OD1-NE 2.64Å; D107-R111 PolarHBondContact OD1-NE 3.18Å; D107-R111 IonicContact OD1-NH2 2.85Å; D107-R111 PolarHBondContact OD1-NH2 3.37Å; D107-R111 VanDerWaalsContact OD1-NH2 3.07Å; D107-R111 IonicContact OD2-CZ 2.64Å; D107-R111 IonicContact OD2-NE 2.76Å; D107-R111 PolarHBondContact OD2-NE 3.3Å; D107-R111 IonicContact OD2-NH2 3.92Å; D107-R111 PolarHBondContact OD2-NH2 3.19Å; R111-G113 VanDerWaalsContact C-N 3.31Å
112L32.1Very low34.5Very low93 Ų9394.7 Ų94.749%0.48752%0.518SS..Hα-helixtrans-77.8-15.7176.2-68.2177.3000113.2I108 Q114 I122I108-L112 HydrophobicContact CG2-CD1 3.62Å; I108-L112 HydrophobicContact CG2-CG 4.28Å; I108-L112 VanDerWaalsContact O-CB 3.3Å; I108-L112 WeakPolarHBondContact O-CB 3.41Å; I108-L112 VanDerWaalsContact O-CG 3.31Å; I108-L112 WeakPolarHBondContact O-CG 3.34Å; I108-L112 PolarHBondContact O-N 2.04Å; L112-Q114 PolarHBondContact O-N 3.46Å; L112-I122 HydrophobicContact CD1-CD1 4.2Å
113G29.1Very low35.3Very low65 Ų6594.1 Ų94.167%0.6751%0.514SS*.THydrogen-bonded Turntrans-71.1-2.1-177.600000116.3Q109 R111Q109-G113 PolarHBondContact O-N 3.37Å; R111-G113 VanDerWaalsContact C-N 3.31Å
114Q32.4Very low36Very low172 Ų17292.3 Ų92.380%0.80450%0.501SS*.THydrogen-bonded Turntrans-117-8.3-170.3-64.4-168.2-8.900116L112L112-Q114 PolarHBondContact O-N 3.46Å
115T30.6Very low36.5Very low85 Ų8590.5 Ų90.552%0.52150%0.497SS..  trans-103.881.3-170.537.80000114.3L117T115-L117 PolarHBondContact O-N 2.83Å
116V30.9Very low37.1Very low126 Ų12690.2 Ų90.276%0.76450%0.501SS*.  trans-74.287.6169-1760000110.4
117L32.1Very low37.5Very low124 Ų12490.2 Ų90.265%0.64950%0.496SS*.  trans-105.1123.6173.4-89.2161.7000111.1T115 G119 I120T115-L117 PolarHBondContact O-N 2.83Å; L117-G119 PolarHBondContact O-N 2.89Å; L117-G119 VanDerWaalsContact O-N 3.1Å; L117-I120 PolarHBondContact O-N 2.85Å
118N38.6Very low38Very low108 Ų10890.2 Ų90.258%0.57849%0.494SS*.THydrogen-bonded Turntrans49.832.9176.9-68.725.2000115.5I120 N142N118-I120 PolarHBondContact O-N 2.89Å; N118-N142 PolarHBondContact O-ND2 2.8Å
119G37Very low38.1Very low18 Ų1894.3 Ų94.319%0.18651%0.511CS..THydrogen-bonded Turntrans72.920.7172.400000115.5L117 Y141L117-G119 PolarHBondContact O-N 2.89Å; L117-G119 VanDerWaalsContact O-N 3.1Å; G119-Y141 WeakPolarHBondContact O-CB 3.07Å; G119-Y141 PolarHBondContact O-N 3.47Å
120I38Very low38.3Very low66 Ų6693.4 Ų93.434%0.33852%0.521SS..EExtended strand (participates in β ladder)trans-107.9139.5176.8-55.8172.7000109.6L117 N118 M138 F139 N140L117-I120 PolarHBondContact O-N 2.85Å; N118-I120 PolarHBondContact O-N 2.89Å; I120-M138 HydrophobicContact CG2-CB 4.3Å; I120-M138 HydrophobicContact CG2-CE 3.72Å; I120-F139 WeakPolarHBondContact CA-O 3.07Å; I120-N140 HydrophobicContact CG1-CB 4.11Å
121H46.4Very low38.7Very low96 Ų9692.1 Ų92.144%0.44451%0.512SS..EExtended strand (participates in β ladder)trans-138.8136.5-171.7179.7-70.3000110.6S123 M138 F139 Y141H121-S123 PolarHBondContact O-N 3.42Å; H121-M138 CarbonylContact O-C 3.56Å; H121-M138 WeakPolarHBondContact O-CA 3.5Å; H121-F139 PolarHBondContact N-O 2.83Å; H121-F139 PolarHBondContact O-N 2.86Å; H121-Y141 HydrophobicContact CB-CD2 4.26Å; H121-Y141 HydrophobicContact CB-CE2 3.69Å
122I42.5Very low39.3Very low62 Ų6288 Ų8832%0.31850%0.499SS..EExtended strand (participates in β ladder)trans-79115.9176.3-57.6173.5000108.4L112 V125 L136 Q137 M138L112-I122 HydrophobicContact CD1-CD1 4.2Å; I122-V125 HydrophobicContact CG2-CG2 3.97Å; I122-L136 HydrophobicContact CD1-CD2 4.32Å; I122-L136 HydrophobicContact CG1-CD2 4.43Å; I122-L136 HydrophobicContact CG2-CD2 4.45Å; I122-L136 HydrophobicContact CG2-CG 4.33Å; I122-Q137 CarbonylContact C-O 3.6Å; I122-Q137 WeakPolarHBondContact CA-O 3.45Å; I122-M138 HydrophobicContact CG1-CG 4.35Å
123S49Very low39.8Very low58 Ų5883.8 Ų83.841%0.40648%0.476SS..EExtended strand (participates in β ladder)trans-93.1-26.4-176.358.30000113.8H121 Q137H121-S123 PolarHBondContact O-N 3.42Å; S123-Q137 PolarHBondContact N-O 3.39Å; S123-Q137 WeakPolarHBondContact OG-CG 3.31Å; S123-Q137 PolarHBondContact OG-O 2.64Å
124S48.2Very low40.5Very low45 Ų4583.4 Ų83.432%0.31546%0.458SS..EExtended strand (participates in β ladder)trans-157.6159170.380.70000112.2Q137S124-Q137 PolarHBondContact N-O 3.07Å; S124-Q137 PolarHBondContact O-N 2.98Å; S124-Q137 VanDerWaalsContact OG-CB 3.23Å; S124-Q137 WeakPolarHBondContact OG-CB 3.39Å; S124-Q137 PolarHBondContact OG-OE1 3.01Å
125V43.6Very low41.2Very low75 Ų7576.3 Ų76.346%0.45543%0.426SS..EExtended strand (participates in β ladder)trans-132.3134.9165.1-176.40000106.9I122 M134 N135 L136I122-V125 HydrophobicContact CG2-CG2 3.97Å; V125-M134 HydrophobicContact CG1-CG 4.2Å; V125-M134 HydrophobicContact CG1-SD 4.4Å; V125-N135 WeakPolarHBondContact CA-O 3.32Å; V125-L136 HydrophobicContact CG1-CD1 4.4Å; V125-L136 HydrophobicContact CG2-CD1 3.81Å; V125-L136 HydrophobicContact CG2-CG 4.18Å
126S45.1Very low41.8Very low61 Ų6173.7 Ų73.743%0.42741%0.408SS..EExtended strand (participates in β ladder)trans-142.6156.9176.370.30000111.3N135S126-N135 PolarHBondContact N-O 3.02Å; S126-N135 PolarHBondContact O-N 2.79Å
127F41.1Very low42.6Very low97 Ų9770.7 Ų70.743%0.42539%0.386SS..EExtended strand (participates in β ladder)trans-138.1122.9-167.9-153.3-80.3000110.5V133 M134 L153F127-V133 CarbonylContact C-O 3.56Å; F127-V133 WeakPolarHBondContact CA-O 3.39Å; F127-M134 HydrophobicContact CD2-CB 3.95Å; F127-M134 HydrophobicContact CD2-CE 4.17Å; F127-M134 HydrophobicContact CD2-CG 4.24Å; F127-M134 HydrophobicContact CE2-CB 4.07Å; F127-M134 HydrophobicContact CE2-CE 4.06Å; F127-L153 HydrophobicContact CE2-CD1 4.1Å; F127-L153 HydrophobicContact CZ-CD1 3.55Å
128E46.8Very low43.3Very low71 Ų7167.3 Ų67.333%0.33237%0.367SS..EExtended strand (participates in β ladder)trans-94.695.8177.3-68.2178.2118.400109.2S130 S131 K132 V133 R150E128-S130 PolarHBondContact O-N 3.02Å; E128-S130 VanDerWaalsContact O-N 3.15Å; E128-S131 WeakPolarHBondContact CB-OG 3.34Å; E128-S131 PolarHBondContact O-N 2.77Å; E128-S131 VanDerWaalsContact O-N 3.12Å; E128-S131 PolarHBondContact O-OG 3.26Å; E128-S131 PolarHBondContact OE2-OG 2.04Å; E128-K132 PolarHBondContact O-N 3.29Å; E128-K132 VanDerWaalsContact O-N 3.15Å; E128-V133 HydrophobicContact CB-CB 4.31Å; E128-V133 PolarHBondContact N-O 3.28Å; E128-V133 PolarHBondContact O-N 2.91Å; E128-R150 IonicContact OE1-NH2 3.19Å; E128-R150 IonicContact OE2-CZ 2.76Å; E128-R150 IonicContact OE2-NE 3.58Å; E128-R150 IonicContact OE2-NH2 2.82Å; E128-R150 PolarHBondContact OE2-NH2 2.89Å
129Q36.5Very low43.6Very low170 Ų17065.3 Ų65.379%0.79435%0.354SS*.THydrogen-bonded Turntrans-55.3-31.5179.6-71.9-178.9-28.500113.2S131Q129-S131 VanDerWaalsContact C-N 3.34Å; Q129-S131 PolarHBondContact O-N 2.02Å
130S36.7Very low44.3Very low121 Ų12165.8 Ų65.885%0.84635%0.352SS*.THydrogen-bonded Turntrans-76.2-14.4-178.650.50000115E128E128-S130 PolarHBondContact O-N 3.02Å; E128-S130 VanDerWaalsContact O-N 3.15Å
131S42.9Very low44.7Very low47 Ų4769.6 Ų69.633%0.32936%0.363SS..THydrogen-bonded Turntrans-126.8-0.1-175.956.10000114.1E128 Q129 V133E128-S131 WeakPolarHBondContact CB-OG 3.34Å; E128-S131 PolarHBondContact O-N 2.77Å; E128-S131 VanDerWaalsContact O-N 3.12Å; E128-S131 PolarHBondContact O-OG 3.26Å; E128-S131 PolarHBondContact OE2-OG 2.04Å; Q129-S131 VanDerWaalsContact C-N 3.34Å; Q129-S131 PolarHBondContact O-N 2.02Å; S131-V133 PolarHBondContact O-N 3.11Å; S131-V133 WeakPolarHBondContact OG-CB 3.41Å; S131-V133 WeakPolarHBondContact OG-CG2 3.32Å
132K45.2Very low44.6Very low89 Ų8970.7 Ų70.739%0.38737%0.372SS..THydrogen-bonded Turntrans56.533.1-172.3-56-169.8-178.9-175.30113.1E128 L153 E155E128-K132 PolarHBondContact O-N 3.29Å; E128-K132 VanDerWaalsContact O-N 3.15Å; K132-L153 HydrophobicContact CB-CB 4.26Å; K132-L153 PolarHBondContact O-N 2.87Å; K132-E155 IonicContact NZ-OE1 2.75Å; K132-E155 PolarHBondContact NZ-OE1 3.32Å; K132-E155 IonicContact NZ-OE2 3.77Å; K132-E155 PolarHBondContact NZ-OE2 3.46Å
133V43.4Very low45.2Very low3 Ų372.3 Ų72.32%0.01838%0.382CS..EExtended strand (participates in β ladder)trans-104.9130.5-177.1170.20000112.1F127 E128 S131 R150 Y151 E152F127-V133 CarbonylContact C-O 3.56Å; F127-V133 WeakPolarHBondContact CA-O 3.39Å; E128-V133 HydrophobicContact CB-CB 4.31Å; E128-V133 PolarHBondContact N-O 3.28Å; E128-V133 PolarHBondContact O-N 2.91Å; S131-V133 PolarHBondContact O-N 3.11Å; S131-V133 WeakPolarHBondContact OG-CB 3.41Å; S131-V133 WeakPolarHBondContact OG-CG2 3.32Å; V133-R150 HydrophobicContact CG1-CG 3.45Å; V133-R150 VanDerWaalsContact CG1-CG 3.45Å; V133-Y151 CarbonylContact C-O 3.44Å; V133-Y151 VanDerWaalsContact CA-O 3.29Å; V133-Y151 WeakPolarHBondContact CA-O 3.43Å; V133-E152 HydrophobicContact CG2-CG 3.86Å
134M43Very low45.1Very low57 Ų5779.9 Ų79.928%0.28140%0.401SS..EExtended strand (participates in β ladder)trans-98.3133.3161.8-177.8-173.4-77.100109.9V125 F127 L136 R150 Y151V125-M134 HydrophobicContact CG1-CG 4.2Å; V125-M134 HydrophobicContact CG1-SD 4.4Å; F127-M134 HydrophobicContact CD2-CB 3.95Å; F127-M134 HydrophobicContact CD2-CE 4.17Å; F127-M134 HydrophobicContact CD2-CG 4.24Å; F127-M134 HydrophobicContact CE2-CB 4.07Å; F127-M134 HydrophobicContact CE2-CE 4.06Å; M134-L136 HydrophobicContact SD-CD1 4.39Å; M134-R150 WeakPolarHBondContact O-CA 3.48Å; M134-Y151 PolarHBondContact N-O 3.04Å; M134-Y151 PolarHBondContact O-N 2.81Å
135N47.5Very low44.9Very low24 Ų2480.7 Ų80.713%0.12840%0.404CS..EExtended strand (participates in β ladder)trans-109.5133.6168.5-52.4-83.6000109V125 S126 T148 Y149 R150V125-N135 WeakPolarHBondContact CA-O 3.32Å; S126-N135 PolarHBondContact N-O 3.02Å; S126-N135 PolarHBondContact O-N 2.79Å; N135-T148 HydrophobicContact CB-CG2 4.41Å; N135-Y149 CarbonylContact C-O 3.58Å; N135-Y149 WeakPolarHBondContact CA-O 2.95Å; N135-R150 WeakPolarHBondContact OD1-CG 3.39Å; N135-R150 PolarHBondContact OD1-NE 2.04Å
136L43.3Very low44.9Very low29 Ų2980 Ų8015%0.15240%0.403CS..EExtended strand (participates in β ladder)trans-129.3118.7-178.4-160.3121.8000109.4I122 V125 M134 M138 Y149 Y151I122-L136 HydrophobicContact CD1-CD2 4.32Å; I122-L136 HydrophobicContact CG1-CD2 4.43Å; I122-L136 HydrophobicContact CG2-CD2 4.45Å; I122-L136 HydrophobicContact CG2-CG 4.33Å; V125-L136 HydrophobicContact CG1-CD1 4.4Å; V125-L136 HydrophobicContact CG2-CD1 3.81Å; V125-L136 HydrophobicContact CG2-CG 4.18Å; M134-L136 HydrophobicContact SD-CD1 4.39Å; L136-M138 HydrophobicContact CD2-CG 3.86Å; L136-M138 HydrophobicContact CD2-SD 3.84Å; L136-Y149 PolarHBondContact N-O 3.41Å; L136-Y149 PolarHBondContact O-N 3.11Å; L136-Y151 HydrophobicContact CB-CE2 4.28Å
137Q47.8Very low44.9Very low63 Ų6380 Ų8029%0.29440%0.4SS..EExtended strand (participates in β ladder)trans-106.9125.1-172.2-162.6179.9-1.700110.2I122 S123 S124 S146I122-Q137 CarbonylContact C-O 3.6Å; I122-Q137 WeakPolarHBondContact CA-O 3.45Å; S123-Q137 PolarHBondContact N-O 3.39Å; S123-Q137 WeakPolarHBondContact OG-CG 3.31Å; S123-Q137 PolarHBondContact OG-O 2.64Å; S124-Q137 PolarHBondContact N-O 3.07Å; S124-Q137 PolarHBondContact O-N 2.98Å; S124-Q137 VanDerWaalsContact OG-CB 3.23Å; S124-Q137 WeakPolarHBondContact OG-CB 3.39Å; S124-Q137 PolarHBondContact OG-OE1 3.01Å; Q137-S146 PolarHBondContact NE2-OG 3.23Å; Q137-S146 VanDerWaalsContact NE2-OG 3.16Å
138M46.1Very low45.2Very low53 Ų5379.4 Ų79.426%0.26141%0.405SS..EExtended strand (participates in β ladder)trans-122.9129.4-173.3-62.6176.169.400110.4I120 H121 I122 L136 S146 T147 Y149I120-M138 HydrophobicContact CG2-CB 4.3Å; I120-M138 HydrophobicContact CG2-CE 3.72Å; H121-M138 CarbonylContact O-C 3.56Å; H121-M138 WeakPolarHBondContact O-CA 3.5Å; I122-M138 HydrophobicContact CG1-CG 4.35Å; L136-M138 HydrophobicContact CD2-CG 3.86Å; L136-M138 HydrophobicContact CD2-SD 3.84Å; M138-S146 CarbonylContact O-C 3.47Å; M138-S146 WeakPolarHBondContact O-CA 3.49Å; M138-T147 PolarHBondContact N-O 2.76Å; M138-T147 PolarHBondContact O-N 3.38Å; M138-Y149 HydrophobicContact CB-CE2 4.47Å; M138-Y149 HydrophobicContact CG-CD2 4.33Å; M138-Y149 HydrophobicContact CG-CE2 4.34Å; M138-Y149 HydrophobicContact SD-CD2 3.73Å; M138-Y149 HydrophobicContact SD-CE2 3.58Å; M138-Y149 VanDerWaalsContact SD-CE2 3.58Å
139F46.3Very low45Very low67 Ų6781 Ų8129%0.29441%0.409SS..EExtended strand (participates in β ladder)trans-109.5129.5179.9-164.7-91.6000110.2I120 H121 Y141 T145I120-F139 WeakPolarHBondContact CA-O 3.07Å; H121-F139 PolarHBondContact N-O 2.83Å; H121-F139 PolarHBondContact O-N 2.86Å; F139-Y141 HydrophobicContact CD1-CD2 4.49Å; F139-Y141 HydrophobicContact CD1-CE1 4.5Å; F139-Y141 HydrophobicContact CD1-CE2 4.49Å; F139-Y141 HydrophobicContact CE1-CD1 4.35Å; F139-Y141 HydrophobicContact CE1-CE1 4.44Å; F139-T145 CarbonylContact C-O 3.57Å; F139-T145 WeakPolarHBondContact CA-O 3.49Å
140N51.9Low45.5Very low27 Ų2780.7 Ų80.714%0.14440%0.4CS..EExtended strand (participates in β ladder)trans-106.7111.3179.4-175.5-16.1000110.4I120 N142 N143 R144 T145I120-N140 HydrophobicContact CG1-CB 4.11Å; N140-N142 VanDerWaalsContact C-N 3.32Å; N140-N142 PolarHBondContact O-N 2.02Å; N140-N142 WeakPolarHBondContact OD1-CB 3.46Å; N140-N142 PolarHBondContact OD1-N 3.29Å; N140-N143 VanDerWaalsContact CG-OD1 3.22Å; N140-N143 PolarHBondContact ND2-OD1 3.45Å; N140-N143 PolarHBondContact O-N 3.05Å; N140-N143 PolarHBondContact OD1-OD1 3.14Å; N140-R144 VanDerWaalsContact O-CA 3.29Å; N140-R144 WeakPolarHBondContact O-CA 3.34Å; N140-R144 PolarHBondContact O-N 3.21Å; N140-T145 PolarHBondContact N-O 3.34Å; N140-T145 PolarHBondContact O-N 2.79Å
141Y45.9Very low45.6Very low146 Ų14680.5 Ų80.557%0.57338%0.382SS*.THydrogen-bonded Turntrans-66.4-29.3-178.8-76.7-82.4000113.4G119 H121 F139 N143G119-Y141 WeakPolarHBondContact O-CB 3.07Å; G119-Y141 PolarHBondContact O-N 3.47Å; H121-Y141 HydrophobicContact CB-CD2 4.26Å; H121-Y141 HydrophobicContact CB-CE2 3.69Å; F139-Y141 HydrophobicContact CD1-CD2 4.49Å; F139-Y141 HydrophobicContact CD1-CE1 4.5Å; F139-Y141 HydrophobicContact CD1-CE2 4.49Å; F139-Y141 HydrophobicContact CE1-CD1 4.35Å; F139-Y141 HydrophobicContact CE1-CE1 4.44Å; Y141-N143 VanDerWaalsContact C-N 3.27Å; Y141-N143 PolarHBondContact O-N 2.98Å
142N44.8Very low45.3Very low120 Ų12085.7 Ų85.764%0.64240%0.401SS*.THydrogen-bonded Turntrans-69.2-24.6-177.4-64.2-40.9000113N118 N140N118-N142 PolarHBondContact O-ND2 2.8Å; N140-N142 VanDerWaalsContact C-N 3.32Å; N140-N142 PolarHBondContact O-N 2.02Å; N140-N142 WeakPolarHBondContact OD1-CB 3.46Å; N140-N142 PolarHBondContact OD1-N 3.29Å
143N54.2Low44.8Very low96 Ų9686.6 Ų86.651%0.51341%0.409SS..THydrogen-bonded Turntrans-140.115.6-177.442.3-61.4000114.5N140 Y141 T145N140-N143 VanDerWaalsContact CG-OD1 3.22Å; N140-N143 PolarHBondContact ND2-OD1 3.45Å; N140-N143 PolarHBondContact O-N 3.05Å; N140-N143 PolarHBondContact OD1-OD1 3.14Å; Y141-N143 VanDerWaalsContact C-N 3.27Å; Y141-N143 PolarHBondContact O-N 2.98Å; N143-T145 PolarHBondContact ND2-OG1 3.17Å; N143-T145 PolarHBondContact O-N 2.03Å
144R47.6Very low44.3Very low217 Ų21793.5 Ų93.582%0.81944%0.444SS*.THydrogen-bonded Turntrans52.531.5174.4-57.8-173.2180-164.90.1115.3N140N140-R144 VanDerWaalsContact O-CA 3.29Å; N140-R144 WeakPolarHBondContact O-CA 3.34Å; N140-R144 PolarHBondContact O-N 3.21Å
145T42.9Very low43.6Very low61 Ų6198.2 Ų98.237%0.37447%0.466SS..EExtended strand (participates in β ladder)trans-101.2141.3-178.550.10000112.2F139 N140 N143F139-T145 CarbonylContact C-O 3.57Å; F139-T145 WeakPolarHBondContact CA-O 3.49Å; N140-T145 PolarHBondContact N-O 3.34Å; N140-T145 PolarHBondContact O-N 2.79Å; N143-T145 PolarHBondContact ND2-OG1 3.17Å; N143-T145 PolarHBondContact O-N 2.03Å
146S43.8Very low42.7Very low61 Ų61106.5 Ų106.543%0.42750%0.501SS..EExtended strand (participates in β ladder)trans-105.9127.9168.7174.60000109.3Q137 M138Q137-S146 PolarHBondContact NE2-OG 3.23Å; Q137-S146 VanDerWaalsContact NE2-OG 3.16Å; M138-S146 CarbonylContact O-C 3.47Å; M138-S146 WeakPolarHBondContact O-CA 3.49Å
147T45.8Very low41.8Very low60 Ų60110.2 Ų110.237%0.36854%0.535SS..EExtended strand (participates in β ladder)trans-121.2130.3176.6-49.30000109.4M138 Y149M138-T147 PolarHBondContact N-O 2.76Å; M138-T147 PolarHBondContact O-N 3.38Å; T147-Y149 HydrophobicContact CG2-CD2 4.27Å; T147-Y149 HydrophobicContact CG2-CE1 4.38Å; T147-Y149 HydrophobicContact CG2-CE2 3.59Å
148T47.4Very low40.7Very low86 Ų86116 Ų11653%0.52856%0.562SS.*EExtended strand (participates in β ladder)trans-108123.4176.2-48.80000109.9N135N135-T148 HydrophobicContact CB-CG2 4.41Å
149Y41.4Very low39.7Very low104 Ų104122.2 Ų122.241%0.40859%0.588SS.*EExtended strand (participates in β ladder)trans-100.4143.7173.8-63.2-88.8000109.7N135 L136 M138 T147N135-Y149 CarbonylContact C-O 3.58Å; N135-Y149 WeakPolarHBondContact CA-O 2.95Å; L136-Y149 PolarHBondContact N-O 3.41Å; L136-Y149 PolarHBondContact O-N 3.11Å; M138-Y149 HydrophobicContact CB-CE2 4.47Å; M138-Y149 HydrophobicContact CG-CD2 4.33Å; M138-Y149 HydrophobicContact CG-CE2 4.34Å; M138-Y149 HydrophobicContact SD-CD2 3.73Å; M138-Y149 HydrophobicContact SD-CE2 3.58Å; M138-Y149 VanDerWaalsContact SD-CE2 3.58Å; T147-Y149 HydrophobicContact CG2-CD2 4.27Å; T147-Y149 HydrophobicContact CG2-CE1 4.38Å; T147-Y149 HydrophobicContact CG2-CE2 3.59Å
150R46.9Very low38.5Very low164 Ų164127 Ų12762%0.61961%0.611SS**EExtended strand (participates in β ladder)trans-130.4126.5-174.9-165.4170.1-160.6-138.41.2109.3E128 V133 M134 N135E128-R150 IonicContact OE1-NH2 3.19Å; E128-R150 IonicContact OE2-CZ 2.76Å; E128-R150 IonicContact OE2-NE 3.58Å; E128-R150 IonicContact OE2-NH2 2.82Å; E128-R150 PolarHBondContact OE2-NH2 2.89Å; V133-R150 HydrophobicContact CG1-CG 3.45Å; V133-R150 VanDerWaalsContact CG1-CG 3.45Å; M134-R150 WeakPolarHBondContact O-CA 3.48Å; N135-R150 WeakPolarHBondContact OD1-CG 3.39Å; N135-R150 PolarHBondContact OD1-NE 2.04Å
151Y39.2Very low37.1Very low117 Ų117137.6 Ų137.646%0.45965%0.649SS.*EExtended strand (participates in β ladder)trans-128.8127.6-172.4-58.3-87.7000110.4V133 M134 L136V133-Y151 CarbonylContact C-O 3.44Å; V133-Y151 VanDerWaalsContact CA-O 3.29Å; V133-Y151 WeakPolarHBondContact CA-O 3.43Å; M134-Y151 PolarHBondContact N-O 3.04Å; M134-Y151 PolarHBondContact O-N 2.81Å; L136-Y151 HydrophobicContact CB-CE2 4.28Å
152E37.4Very low35.9Very low156 Ų156135.6 Ų135.673%0.72966%0.656SS**EExtended strand (participates in β ladder)trans-92.2136.5170.5-73.3178.9144.400110.8V133 I154V133-E152 HydrophobicContact CG2-CG 3.86Å; E152-I154 PolarHBondContact O-N 3.26Å
153L34.7Very low34.9Very low108 Ų108136.6 Ų136.657%0.56567%0.666SS**  trans-83.8109.5173.1-80.4158.7000111.2F127 K132 E155F127-L153 HydrophobicContact CE2-CD1 4.1Å; F127-L153 HydrophobicContact CZ-CD1 3.55Å; K132-L153 HydrophobicContact CB-CB 4.26Å; K132-L153 PolarHBondContact O-N 2.87Å; L153-E155 PolarHBondContact O-N 3.45Å
154I32.5Very low33.4Very low147 Ų147139.4 Ų139.475%0.75468%0.682SS**  trans-84.8107.4179-54.1175.7000110E152 K156E152-I154 PolarHBondContact O-N 3.26Å; I154-K156 PolarHBondContact O-N 2.87Å
155E29.4Very low32.2Very low157 Ų157133.5 Ų133.573%0.73467%0.674SS**  trans-71.1123.3175.1-156156.2-103.300110.3K132 L153K132-E155 IonicContact NZ-OE1 2.75Å; K132-E155 PolarHBondContact NZ-OE1 3.32Å; K132-E155 IonicContact NZ-OE2 3.77Å; K132-E155 PolarHBondContact NZ-OE2 3.46Å; L153-E155 PolarHBondContact O-N 3.45Å
156K27.2Very low31.3Very low198 Ų198135.9 Ų135.986%0.86169%0.693SS**  trans-125.6120.8179.9-120.9178.4-177.6176.80110.5I154I154-K156 PolarHBondContact O-N 2.87Å
157A25.5Very low30.4Very low106 Ų106138.3 Ų138.388%0.87670%0.7SS**  trans-65.1149.9-167.500000114.2
158E24.4Very low29.4Very low184 Ų184144.8 Ų144.886%0.8673%0.726SS**  trans-59.9139.6176.6-52.7178.4120.200112.9
159K23.7Very low28.6Very low184 Ų184143.9 Ų143.980%0.872%0.718SS**  -176.9132.7124-100.6154.7-172.51700112.2
160H22.8Very low27.9Very low168 Ų168142 Ų14278%0.77872%0.718SS**  trans44101.7141.7-73.7-51.9000118.9
161W21.2Very low27.1Very low249 Ų249139 Ų13994%0.94372%0.72SS**  -172.8169.8107.3-100.718.3000115.1
162S20.6Very low27Very low104 Ų104140.6 Ų140.673%0.72773%0.732SS**  trans-85.1150.5-170.251.50000114.5
163V25.1Very low26.9Very low141 Ų141136.9 Ų136.986%0.85571%0.714SS**  trans-11.1123.2164.5-172.10000116.3
164N21.5Very low26.9Very low156 Ų156136.3 Ų136.383%0.83471%0.711SS**  trans-139159.2133.5-148.1-13.4000109.7
165S23.5Very low26.9Very low93 Ų93135.3 Ų135.365%0.6571%0.705SS**  trans-81.4166.2-159.355.80000116
166S23.3Very low27Very low110 Ų110129.7 Ų129.777%0.76969%0.685SS**  trans101.4141.8162.9-42.70000117
167L24.4Very low27.2Very low112 Ų112125.5 Ų125.559%0.58667%0.671SS**  trans59.583176.7-10370.2000117.3L169 W290L167-L169 HydrophobicContact CD2-CD1 4.32Å; L167-L169 HydrophobicContact CD2-CG 4.44Å; L167-L169 HydrophobicContact CG-CD2 4.26Å; L167-L169 HydrophobicContact CG-CG 4.19Å; L167-W290 HydrophobicContact CD1-CH2 3.45Å; L167-W290 VanDerWaalsContact CD1-CH2 3.45Å; L167-W290 HydrophobicContact CD1-CZ2 4.16Å; L167-W290 HydrophobicContact CD1-CZ3 3.67Å
168Q26.3Very low27.4Very low197 Ų197128.6 Ų128.692%0.92167%0.665SS**PPolyproline II helixtrans-101.1116.7140.3-77.6-178.5-37.900107.8
169L29Very low27.8Very low66 Ų66123.9 Ų123.935%0.34665%0.649SS.*PPolyproline II helixtrans-101.9139.2172-62.5-177.2000109.5L167 Q173L167-L169 HydrophobicContact CD2-CD1 4.32Å; L167-L169 HydrophobicContact CD2-CG 4.44Å; L167-L169 HydrophobicContact CG-CD2 4.26Å; L167-L169 HydrophobicContact CG-CG 4.19Å; L169-Q173 HydrophobicContact CB-CB 4.23Å; L169-Q173 HydrophobicContact CD1-CB 4.5Å
170P27.1Very low28Very low64 Ų64118.5 Ų118.542%0.41665%0.646SS.*PPolyproline II helixtrans-59.4155.5176-24.934.8000112.7E172 Q173P170-E172 PolarHBondContact O-N 2.78Å; P170-Q173 PolarHBondContact O-N 3.33Å
171P31.4Very low28.3Very low101 Ų101117.7 Ų117.766%0.65664%0.64SS**Hα-helixtrans-53-28.8177.7-27.935.8000114.3Q173 L174 M175P171-Q173 VanDerWaalsContact C-N 3.33Å; P171-Q173 PolarHBondContact O-N 2.95Å; P171-L174 WeakPolarHBondContact O-CB 3.43Å; P171-L174 PolarHBondContact O-N 2.92Å; P171-M175 PolarHBondContact O-N 2.87Å
172E37Very low28.7Very low151 Ų151111.3 Ų111.371%0.70662%0.623SS**Hα-helixtrans-59.5-38.2175.9-60.5174.2168.900112.8P170 A176P170-E172 PolarHBondContact O-N 2.78Å; E172-A176 PolarHBondContact O-N 3.06Å
173Q35.1Very low28.9Very low78 Ų78114.5 Ų114.536%0.36462%0.624SS.*Hα-helixtrans-79-28.5178.2-64.1-162.112.700112.6L169 P170 P171 M175 A176 I177L169-Q173 HydrophobicContact CB-CB 4.23Å; L169-Q173 HydrophobicContact CD1-CB 4.5Å; P170-Q173 PolarHBondContact O-N 3.33Å; P171-Q173 VanDerWaalsContact C-N 3.33Å; P171-Q173 PolarHBondContact O-N 2.95Å; Q173-M175 VanDerWaalsContact C-N 3.33Å; Q173-A176 WeakPolarHBondContact O-CB 3.47Å; Q173-A176 PolarHBondContact O-N 2.76Å; Q173-I177 PolarHBondContact O-N 2.04Å
174L34.1Very low29.1Very low96 Ų96112 Ų11250%0.50361%0.611SS.*Hα-helixtrans-61.7-41.4170.2-88.5158.6000111.3P171 A176 I177 F178P171-L174 WeakPolarHBondContact O-CB 3.43Å; P171-L174 PolarHBondContact O-N 2.92Å; L174-A176 VanDerWaalsContact C-N 3.3Å; L174-A176 PolarHBondContact O-N 2.83Å; L174-I177 PolarHBondContact O-N 3.05Å; L174-F178 WeakPolarHBondContact O-CD2 3.24Å; L174-F178 PolarHBondContact O-N 3.38Å
175M32.3Very low29.6Very low127 Ų127110.4 Ų110.463%0.62661%0.609SS**Hα-helixtrans-64.9-29.8175.6-74.2-65.7-163.600113.6P171 Q173 I177 T179P171-M175 PolarHBondContact O-N 2.87Å; Q173-M175 VanDerWaalsContact C-N 3.33Å; M175-I177 VanDerWaalsContact C-N 3.31Å; M175-I177 PolarHBondContact O-N 3.04Å; M175-T179 WeakPolarHBondContact O-CG2 3.43Å; M175-T179 PolarHBondContact O-N 3.44Å; M175-T179 PolarHBondContact O-OG1 2.82Å
176A32.2Very low29.9Very low38 Ų38113.1 Ų113.131%0.31462%0.615SS.*Hα-helixtrans-66.6-32.5175.400000112.6E172 Q173 L174 T179 I182E172-A176 PolarHBondContact O-N 3.06Å; Q173-A176 WeakPolarHBondContact O-CB 3.47Å; Q173-A176 PolarHBondContact O-N 2.76Å; L174-A176 VanDerWaalsContact C-N 3.3Å; L174-A176 PolarHBondContact O-N 2.83Å; A176-T179 PolarHBondContact O-OG1 2.88Å; A176-I182 HydrophobicContact CB-CD1 4.09Å
177I30.3Very low30Very low111 Ų111112.2 Ų112.257%0.56961%0.607SS**Hα-helixtrans-72.7-44.8177.3-62.4167.5000110.8Q173 L174 M175 T179Q173-I177 PolarHBondContact O-N 2.04Å; L174-I177 PolarHBondContact O-N 3.05Å; M175-I177 VanDerWaalsContact C-N 3.31Å; M175-I177 PolarHBondContact O-N 3.04Å; I177-T179 VanDerWaalsContact C-N 3.29Å; I177-T179 PolarHBondContact O-N 2.85Å
178F31Very low30Very low171 Ų171114.2 Ų114.275%0.7562%0.618SS**Hα-helixtrans-73.4-13-177.9-81-75000115.2L174L174-F178 WeakPolarHBondContact O-CD2 3.24Å; L174-F178 PolarHBondContact O-N 3.38Å
179T31.6Very low30Very low84 Ų84112.3 Ų112.352%0.51561%0.612SS.*THydrogen-bonded Turntrans-96.64.7-17749.40000114.8M175 A176 I177 K181M175-T179 WeakPolarHBondContact O-CG2 3.43Å; M175-T179 PolarHBondContact O-N 3.44Å; M175-T179 PolarHBondContact O-OG1 2.82Å; A176-T179 PolarHBondContact O-OG1 2.88Å; I177-T179 VanDerWaalsContact C-N 3.29Å; I177-T179 PolarHBondContact O-N 2.85Å; T179-K181 PolarHBondContact O-N 3.36Å
180G28Very low29.8Very low72 Ų72114.3 Ų114.374%0.74263%0.632SS**THydrogen-bonded Turntrans6715.8171.400000115.5
181K29.8Very low29.7Very low150 Ų150122 Ų12265%0.65265%0.653SS**  trans-84.9-8.9-176.9-71.5-175.7175.4179.70114.6T179T179-K181 PolarHBondContact O-N 3.36Å
182I28.4Very low29.4Very low115 Ų115125.7 Ų125.759%0.5967%0.666SS**  trans-104.6117.5-173.8-59.2175000109.4A176A176-I182 HydrophobicContact CB-CD1 4.09Å
183K26.4Very low28.9Very low171 Ų171127.5 Ų127.574%0.74367%0.674SS**PPolyproline II helixtrans-73.4146.1164.4-73.9-168.9170.7-1590109.8
184P28.1Very low28.5Very low90 Ų90134.4 Ų134.458%0.58470%0.703SS**PPolyproline II helixtrans-63149.3175.328-34.8000111.4
185P32.8Very low28.1Very low121 Ų121133 Ų13379%0.78671%0.712SS**PPolyproline II helixtrans-71.6139.5-176.628.6-34.8000112.2
186I28.7Very low27.8Very low151 Ų151134.9 Ų134.977%0.77473%0.725SS**PPolyproline II helixtrans-68130.6178.3-64.4167.7000110.1L188I186-L188 HydrophobicContact CG2-CG 4.45Å; I186-L188 PolarHBondContact O-N 2.9Å; I186-L188 VanDerWaalsContact O-N 3.08Å
187C25.4Very low27.5Very low90 Ų90137.5 Ų137.561%0.60875%0.747SS**  trans-68.4103.3178.1-64.70000112.2
188L25.8Very low27.4Very low154 Ų154140 Ų14081%0.80676%0.761SS**  trans-122.2111172.1-82.7168000111.5I186 S190I186-L188 HydrophobicContact CG2-CG 4.45Å; I186-L188 PolarHBondContact O-N 2.9Å; I186-L188 VanDerWaalsContact O-N 3.08Å; L188-S190 PolarHBondContact O-N 3.4Å
189I25Very low27.2Very low157 Ų157143 Ų14381%0.80577%0.767SS**  trans-85.699.5179.3-58.6173.9000109.7
190S26.1Very low27Very low108 Ų108146.5 Ų146.576%0.75578%0.782SS**  trans-94.6107.5176.462.20000112.9L188L188-S190 PolarHBondContact O-N 3.4Å
191R25.4Very low27.1Very low226 Ų226148.9 Ų148.985%0.85378%0.784SS**  trans22.5119.9156.9-71.7179.4172.3163.4-0.8119.2
192L25.1Very low26.9Very low179 Ų179152.1 Ų152.194%0.93779%0.793SS**PPolyproline II helixtrans-48.4140.8156.9-70157.8000112.4
193Q26.2Very low26.8Very low189 Ų189153.1 Ų153.188%0.88380%0.804SS**PPolyproline II helixtrans-73.9164.4169.4-73.4-173.3-19.800111.9G195Q193-G195 PolarHBondContact O-N 2.8Å
194K25.9Very low26.8Very low222 Ų222151.1 Ų151.197%0.96581%0.806SS**PPolyproline II helixtrans-63.9126.6178.6-76.1-179.7172.8179.60111.5
195G26.6Very low26.7Very low68 Ų68151.4 Ų151.470%0.70182%0.817SS**  trans-166.374173.200000111.6Q193Q193-G195 PolarHBondContact O-N 2.8Å
196D26Very low26.6Very low165 Ų165149.5 Ų149.588%0.88280%0.799SS**SBendtrans60.9166.4171.4-67.1-41.7000120.5
197A25.1Very low26.5Very low94 Ų94151.2 Ų151.278%0.77780%0.804SS**  trans60.384.3162.900000120.1R199A197-R199 PolarHBondContact O-N 3.36Å
198N27.2Very low26.7Very low163 Ų163149.9 Ų149.987%0.87280%0.795SS**  trans-11.3107.6147-62.6-40.5000118.1
199R28.6Very low26.9Very low233 Ų233148.1 Ų148.188%0.87979%0.786SS**  168.5144.8127.2-95.4164.9178.8-174.8-0.1114.9A197A197-R199 PolarHBondContact O-N 3.36Å
200L26.9Very low27.3Very low159 Ų159147 Ų14783%0.83278%0.781SS**  trans75.6161.5150.6-69.9168000118.4
201P29.6Very low27.7Very low121 Ų121147.2 Ų147.279%0.78678%0.778SS**  -111.6-161.1-12844.2-40.9000117
202R26.6Very low27.9Very low219 Ų219142.2 Ų142.283%0.82677%0.768SS**  trans-96.4174.5-162.4-56.6179.7178.4173.50.5114.7
203T25.9Very low28.2Very low136 Ų136141.2 Ų141.283%0.83476%0.764SS**  trans71.7110.2157.248.90000119.5
204T25.8Very low28.2Very low128 Ų128138.8 Ų138.879%0.78575%0.753SS**  trans-128.3149.6140.437.30000107.9
205A26.5Very low28.4Very low97 Ų97132.3 Ų132.380%0.80273%0.731SS**  trans-117.9150172.500000109.1
206I29.9Very low28.6Very low81 Ų81135.9 Ų135.942%0.41573%0.734SS.*  trans-135.4117.5178.6-57.9175.7000106.7V215I206-V215 HydrophobicContact CG2-CG1 4.17Å
207E27.4Very low28.7Very low187 Ų187133.3 Ų133.387%0.87472%0.72SS**  trans-89.9129167.1-78.5-172.9134.700109.4
208C28.9Very low28.9Very low62 Ų62132.9 Ų132.942%0.41972%0.716SS.*  trans-97.5127.8170.1-65.20000108.7
209N30.6Very low28.8Very low116 Ų116133.7 Ų133.762%0.6271%0.712SS**  trans-92111.2-177.6-171.3-12.9000110.8V211N209-V211 PolarHBondContact O-N 3.42Å
210D32.8Very low28.9Very low133 Ų133128.5 Ų128.571%0.71171%0.71SS**THydrogen-bonded Turntrans-60.4-5.8-169.6-107.96.4000115.8
211V34.6Very low28.9Very low113 Ų113129.7 Ų129.769%0.68571%0.711SS**THydrogen-bonded Turntrans-88.6-37.3-168.6-174.40000114.2N209N209-V211 PolarHBondContact O-N 3.42Å
212N29.7Very low29Very low121 Ų121132.4 Ų132.465%0.64771%0.713SS**THydrogen-bonded Turntrans-128.63.1-163.4-77-24.3000115.9Q214N212-Q214 PolarHBondContact O-N 2.86Å
213N31Very low29.2Very low159 Ų159125.5 Ų125.585%0.8570%0.703SS**SBendtrans58.928.5-178.9-139.316.6000113.9
214Q27.1Very low29.6Very low137 Ų137125.5 Ų125.564%0.6470%0.698SS**  trans-116.6144.7174.7-71.4-174.4-46.200110.3N212N212-Q214 PolarHBondContact O-N 2.86Å
215V30.4Very low30Very low86 Ų86126.4 Ų126.452%0.52170%0.697SS.*  trans-116.4102.7179.8-179.20000108.9I206 I217I206-V215 HydrophobicContact CG2-CG1 4.17Å; V215-I217 HydrophobicContact CG1-CG1 4.35Å
216D29.3Very low30.7Very low143 Ų143127 Ų12777%0.76569%0.687SS**  trans-84.4132.6170.1-75.5-48.4000110.2
217I29.3Very low31.2Very low111 Ų111126.5 Ų126.557%0.56970%0.695SS**  trans-108.892.9-179.8-56.1178.2000108.8V215 F219V215-I217 HydrophobicContact CG1-CG1 4.35Å; I217-F219 HydrophobicContact CG2-CD2 4.39Å; I217-F219 HydrophobicContact CG2-CE2 3.8Å; I217-F219 HydrophobicContact CG2-CZ 4.09Å
218A28.3Very low31.6Very low85 Ų85126.7 Ų126.770%0.70269%0.689SS**  trans-84.1131173.400000111.1
219F26.3Very low32.2Very low181 Ų181128.4 Ų128.479%0.79470%0.7SS**  trans-101.2113.9172.6-67.4-97.7000109.2I217I217-F219 HydrophobicContact CG2-CD2 4.39Å; I217-F219 HydrophobicContact CG2-CE2 3.8Å; I217-F219 HydrophobicContact CG2-CZ 4.09Å
220C29.3Very low32.6Very low123 Ų123131.8 Ų131.883%0.83170%0.704SS**  trans-131.6131.1172.6-64.60000110.4
221E26.7Very low32.7Very low184 Ų184133.8 Ų133.886%0.8671%0.707SS**  trans-94.4139.9-178.5-70.3-173.9134.900112
222H32Very low32.5Very low178 Ų178139.5 Ų139.582%0.82472%0.716SS**  trans63.6124.3153.1-84.4-95.6000122.3
223A30.5Very low32.5Very low74 Ų74136.8 Ų136.861%0.61272%0.717SS**  trans84.3155.2134.900000122.7L225A223-L225 PolarHBondContact O-N 3.01Å
224D34.7Very low32.3Very low137 Ų137138.9 Ų138.973%0.73372%0.719SS**  trans67.32153.7-63.9-2.1000123.8D226 A227D224-D226 PolarHBondContact O-N 2.93Å; D224-A227 PolarHBondContact O-N 3.37Å
225L35Very low32.4Very low146 Ų146138.4 Ų138.476%0.76473%0.73SS**Hα-helixtrans-64.2-34.8175-115.276.8000114.9A223 A227 Y228A223-L225 PolarHBondContact O-N 3.01Å; L225-A227 PolarHBondContact O-N 3.09Å; L225-Y228 PolarHBondContact O-N 2.94Å; L225-Y228 VanDerWaalsContact O-N 3.14Å
226D40.2Very low32.4Very low109 Ų109137.7 Ų137.758%0.58374%0.74SS**Hα-helixtrans-73.1-8.8-174.7-156.713.3000113.4D224 R230D224-D226 PolarHBondContact O-N 2.93Å; D226-R230 VanDerWaalsContact O-CD 3.27Å; D226-R230 WeakPolarHBondContact O-CD 3.28Å; D226-R230 WeakPolarHBondContact O-CG 3.31Å; D226-R230 PolarHBondContact O-NE 3.32Å; D226-R230 IonicContact OD1-CZ 2.66Å; D226-R230 IonicContact OD1-NE 3.44Å; D226-R230 PolarHBondContact OD1-NE 3.04Å; D226-R230 IonicContact OD1-NH2 2.77Å; D226-R230 PolarHBondContact OD1-NH2 3.16Å; D226-R230 IonicContact OD2-CZ 2.74Å; D226-R230 IonicContact OD2-NE 2.85Å; D226-R230 IonicContact OD2-NH2 2.69Å; D226-R230 PolarHBondContact OD2-NH2 3.12Å
227A40.2Very low32.4Very low71 Ų71138.7 Ų138.759%0.58774%0.74SS**Hα-helixtrans-89.8-21.4172.700000113.3D224 L225D224-A227 PolarHBondContact O-N 3.37Å; L225-A227 PolarHBondContact O-N 3.09Å
228Y37.4Very low32.4Very low192 Ų192140 Ų14075%0.75376%0.758SS**Hα-helixtrans-79.1-51.6-174.1-161.4-96.9000111.7L225 R230L225-Y228 PolarHBondContact O-N 2.94Å; L225-Y228 VanDerWaalsContact O-N 3.14Å; Y228-R230 VanDerWaalsContact C-N 3.29Å; Y228-R230 PolarHBondContact O-N 2.85Å
229C41.1Very low32.4Very low97 Ų97139.8 Ų139.866%0.65575%0.748SS**THydrogen-bonded Turntrans-74.3-12.1-174.2-60.20000114.7
230R38.5Very low32.4Very low187 Ų187139.4 Ų139.471%0.70675%0.746SS**THydrogen-bonded Turntrans-91.9-0.9-175.6-63-173.3-171.9-142.48.1114.9D226 Y228D226-R230 VanDerWaalsContact O-CD 3.27Å; D226-R230 WeakPolarHBondContact O-CD 3.28Å; D226-R230 WeakPolarHBondContact O-CG 3.31Å; D226-R230 PolarHBondContact O-NE 3.32Å; D226-R230 IonicContact OD1-CZ 2.66Å; D226-R230 IonicContact OD1-NE 3.44Å; D226-R230 PolarHBondContact OD1-NE 3.04Å; D226-R230 IonicContact OD1-NH2 2.77Å; D226-R230 PolarHBondContact OD1-NH2 3.16Å; D226-R230 IonicContact OD2-CZ 2.74Å; D226-R230 IonicContact OD2-NE 2.85Å; D226-R230 IonicContact OD2-NH2 2.69Å; D226-R230 PolarHBondContact OD2-NH2 3.12Å; Y228-R230 VanDerWaalsContact C-N 3.29Å; Y228-R230 PolarHBondContact O-N 2.85Å
231K35.7Very low32.3Very low175 Ų175140.5 Ų140.576%0.76175%0.753SS**SBendtrans-112.2-8.7-169.5-153.1171.7-176.7178.70115.7
232W30.6Very low32.3Very low233 Ų233135.6 Ų135.688%0.88374%0.739SS**  trans-127.6130.5176.1-74.389.1000110.3
233G27.9Very low32.1Very low65 Ų65133.7 Ų133.767%0.6774%0.74SS**  trans-127.2162.7178.400000112.2
234K28.2Very low31.9Very low203 Ų203134 Ų13488%0.88375%0.752SS**SBendtrans79.5142.3-173.8-54.1-179.8177.1-178.90114.9
235S29.8Very low31.4Very low126 Ų126135.3 Ų135.388%0.88176%0.757SS**SBendtrans65.3161.5-1752.70000114.3
236G29Very low30.8Very low71 Ų71136.5 Ų136.573%0.73276%0.764SS**  trans-91-153.8-179.800000113.2
237E28.9Very low30.1Very low164 Ų164134.6 Ų134.677%0.76677%0.77SS**  trans72.562.4171.2-56.6-161.1136.200117.6T239E237-T239 VanDerWaalsContact C-N 3.27Å; E237-T239 HydrophobicContact CB-CG2 4.36Å; E237-T239 WeakPolarHBondContact CB-OG1 3.45Å; E237-T239 HydrophobicContact CG-CG2 4.13Å
238C30.5Very low29.4Very low140 Ų140141.9 Ų141.995%0.94678%0.782SS**  trans-90.468.4136.6-69.70000109.1
239T28.7Very low28.7Very low79 Ų79142.9 Ų142.949%0.48579%0.786SS.*  trans-103.3140.4-169.3320000114.5E237E237-T239 VanDerWaalsContact C-N 3.27Å; E237-T239 HydrophobicContact CB-CG2 4.36Å; E237-T239 WeakPolarHBondContact CB-OG1 3.45Å; E237-T239 HydrophobicContact CG-CG2 4.13Å
240K25.9Very low27.9Very low174 Ų174143.7 Ų143.776%0.75779%0.792SS**  trans52.4101.8145.7-60.4170.9-179.2169.80117.7
241C26.7Very low27.5Very low145 Ų145143.2 Ų143.298%0.9880%0.797SS**  -71.6135.9127.4-72.10000107.9
242S26.9Very low27.1Very low81 Ų81143.4 Ų143.457%0.56681%0.805SS**  trans-130.8140-165-172.30000112.9
243T28.8Very low26.9Very low138 Ų138135.7 Ų135.785%0.84780%0.798SS**  trans48.2116.5149.349.70000119.6
244G24.8Very low26.8Very low82 Ų82142.6 Ų142.685%0.84581%0.809SS**  trans-162.2119169.200000115.1
245L24.1Very low26.7Very low163 Ų163143 Ų14385%0.85381%0.811SS**  trans-68.4151.4-179.1-66.4140.4000115.3
246L23.6Very low26.6Very low172 Ų172145 Ų14590%0.90181%0.807SS**  trans47.3121.1141.7-77.3158.6000121.8
247G24.3Very low26.5Very low69 Ų69152.1 Ų152.171%0.71182%0.818SS**  trans130.9122.8160.800000111.9
248R25.4Very low26.4Very low224 Ų224150.8 Ų150.885%0.84582%0.815SS**  79.5117.957.3-81.2-161.1177.4-163.61.8114.4
249Y24Very low26.1Very low213 Ų213148.7 Ų148.784%0.83580%0.802SS**  trans67.8153.9177.2-63.7-81.1000115.2
250C24.2Very low26Very low114 Ų114155 Ų15577%0.7782%0.823SS**  cis-142.3167.99.7-1450000113.5
251E29.9Very low26Very low176 Ų176156.3 Ų156.382%0.82283%0.828SS**  trans-76.3162167.3-57178.3109.600111.9
252I26.5Very low25.9Very low179 Ų179157 Ų15792%0.91882%0.822SS**  trans173.5148.5135.5-92.6154000110.1
253G27.2Very low25.8Very low72 Ų72159.7 Ų159.774%0.74284%0.835SS**  trans117.967.715200000118.7
254K25Very low25.5Very low209 Ų209159.4 Ų159.491%0.90983%0.828SS**  trans-65.8139.1164.6-67.9172.5179.5172.20111.7
255K27.1Very low25.6Very low213 Ų213161 Ų16193%0.92683%0.825SS**  trans-159.7141131.9-112.7164.9-173.4176.80112.3
256Q26.6Very low25.9Very low167 Ų167159.2 Ų159.278%0.7882%0.816SS**  trans-83.7150.5178.5-60.8158.3-60.500110.4
257F27.2Very low26.2Very low220 Ų220157 Ų15797%0.96581%0.809SS**  trans-138146.2141.7-112.4-81.5000110.4
258L26.2Very low26.8Very low136 Ų136160.2 Ų160.271%0.71281%0.809SS**  trans-103.9129-160.8-97.6142.1000113.5
259S26Very low27.9Very low96 Ų96153.3 Ų153.367%0.67180%0.8SS**  trans39.4112.314463.50000119.9
260K26.5Very low29.9Very low211 Ų211145.6 Ų145.692%0.91777%0.773SS**  -125.2125118.4-79.4-171.9175.1177.90108.8L262K260-L262 PolarHBondContact O-N 2.03Å
261K25Very low32Very low202 Ų202145.7 Ų145.788%0.87877%0.765SS**  trans-70.8119.1173-91.5-175.1171.4-177.90108.9
262L24.2Very low34.2Very low160 Ų160140.8 Ų140.884%0.83874%0.744SS**  trans-107.8109159.4-148.480.7000107K260 L264K260-L262 PolarHBondContact O-N 2.03Å; L262-L264 PolarHBondContact O-N 2.9Å; L262-L264 VanDerWaalsContact O-N 3.08Å
263T24.3Very low36.8Very low137 Ų137134.1 Ų134.184%0.8471%0.709SS**  trans-77.891.5177.313.60000109.5S265T263-S265 PolarHBondContact O-N 3.06Å
264L24.1Very low39.4Very low133 Ų133132.7 Ų132.770%0.69669%0.688SS**  trans-87.8101.8175.7-162.877.7000109.6L262 I266L262-L264 PolarHBondContact O-N 2.9Å; L262-L264 VanDerWaalsContact O-N 3.08Å; L264-I266 HydrophobicContact CD2-CD1 4.41Å; L264-I266 HydrophobicContact CD2-CG1 4.08Å; L264-I266 HydrophobicContact CG-CG1 4.36Å; L264-I266 PolarHBondContact O-N 3.09Å
265S25.8Very low41.8Very low114 Ų114127.2 Ų127.280%0.79768%0.675SS**  trans-7493.8173.4-64.20000110.3T263 V267T263-S265 PolarHBondContact O-N 3.06Å; S265-V267 PolarHBondContact O-N 2.86Å
266I30.6Very low43.9Very low127 Ų127121.8 Ų121.865%0.65166%0.656SS**  trans-77.1101.2175-58.5171.5000108.4L264 L268L264-I266 HydrophobicContact CD2-CD1 4.41Å; L264-I266 HydrophobicContact CD2-CG1 4.08Å; L264-I266 HydrophobicContact CG-CG1 4.36Å; L264-I266 PolarHBondContact O-N 3.09Å; I266-L268 HydrophobicContact CG2-CD2 4.03Å; I266-L268 HydrophobicContact CG2-CG 4.22Å; I266-L268 PolarHBondContact O-N 3.41Å
267V29.6Very low45.2Very low125 Ų125122.2 Ų122.276%0.75866%0.663SS**  trans-82.9104.5167.8-178.60000107.9S265 A269S265-V267 PolarHBondContact O-N 2.86Å; V267-A269 PolarHBondContact O-N 3.2Å; V267-A269 VanDerWaalsContact O-N 3.08Å
268L38.3Very low46.9Very low136 Ų136114.1 Ų114.171%0.71264%0.642SS**  trans-75.391.6168.6-67.4176.1000108.6I266I266-L268 HydrophobicContact CG2-CD2 4.03Å; I266-L268 HydrophobicContact CG2-CG 4.22Å; I266-L268 PolarHBondContact O-N 3.41Å
269A47.4Very low49.1Very low80 Ų80108.5 Ų108.566%0.66161%0.614SS**  trans-84.9132167.700000109.6V267V267-A269 PolarHBondContact O-N 3.2Å; V267-A269 VanDerWaalsContact O-N 3.08Å
270D66.2Low51.3Low50 Ų50104.1 Ų104.127%0.26758%0.583SS.*  trans-67138.3168.2-173.946.4000110.4N288 W290 G291D270-N288 PolarHBondContact OD2-ND2 3.35Å; D270-W290 HydrophobicContact CB-CD2 4.46Å; D270-W290 WeakPolarHBondContact OD1-CA 3.28Å; D270-G291 PolarHBondContact OD1-N 2.03Å
271I69.1Low53.5Low116 Ų11695.4 Ų95.460%0.59555%0.553SS**  trans-95.6105.7176-60.8178.7000106.8E273I271-E273 HydrophobicContact CG2-CG 4.33Å; I271-E273 VanDerWaalsContact O-CD 3.28Å; I271-E273 PolarHBondContact O-N 3.26Å
272N75.6Confident55.7Low74 Ų7491.1 Ų91.140%0.39654%0.544SS..  trans-68.891.1178.3179.3-12.9000110.9C274 S275 N288N272-C274 PolarHBondContact O-N 3.34Å; N272-C274 WeakPolarHBondContact OD1-CA 3.42Å; N272-C274 VanDerWaalsContact OD1-CB 3.32Å; N272-C274 WeakPolarHBondContact OD1-CB 3.02Å; N272-C274 PolarHBondContact OD1-N 3.39Å; N272-C274 VanDerWaalsContact OD1-N 3.1Å; N272-S275 VanDerWaalsContact CG-OG 3.24Å; N272-S275 PolarHBondContact ND2-OG 2.78Å; N272-S275 WeakPolarHBondContact O-CB 3.24Å; N272-S275 PolarHBondContact O-N 2.9Å; N272-S275 PolarHBondContact O-OG 2.88Å; N272-S275 PolarHBondContact OD1-N 2.82Å; N272-S275 PolarHBondContact OD1-OG 3.39Å; N272-N288 VanDerWaalsContact CA-OD1 3.22Å; N272-N288 WeakPolarHBondContact CA-OD1 3.44Å; N272-N288 PolarHBondContact OD1-OD1 3.49Å
273E80.7Confident58Low38 Ų3886.2 Ų86.218%0.17852%0.516CS..G310 helixtrans-71.2-15.1-177-57111.4153.900112.6I271 S275 I276 S279 N288 Y293I271-E273 HydrophobicContact CG2-CG 4.33Å; I271-E273 VanDerWaalsContact O-CD 3.28Å; I271-E273 PolarHBondContact O-N 3.26Å; E273-S275 PolarHBondContact O-N 3.15Å; E273-I276 HydrophobicContact CB-CD1 4.27Å; E273-I276 HydrophobicContact CG-CD1 4.38Å; E273-I276 VanDerWaalsContact O-CB 3.32Å; E273-I276 WeakPolarHBondContact O-CB 3.01Å; E273-I276 PolarHBondContact O-N 3.04Å; E273-S279 PolarHBondContact O-OG 3.18Å; E273-N288 PolarHBondContact N-OD1 3.49Å; E273-Y293 HydrophobicContact CB-CD1 3.45Å; E273-Y293 VanDerWaalsContact CB-CD1 3.45Å; E273-Y293 HydrophobicContact CB-CE1 4.07Å; E273-Y293 HydrophobicContact CB-CG 3.98Å; E273-Y293 HydrophobicContact CG-CD1 3.86Å; E273-Y293 HydrophobicContact CG-CE1 4.38Å; E273-Y293 PolarHBondContact OE2-N 2.9Å
274C81.2Confident60.2Low43 Ų4380.4 Ų80.429%0.29148%0.483SS..G310 helixtrans-71.1-10.3167-54.90000113.1N272 I276 C286 I287N272-C274 PolarHBondContact O-N 3.34Å; N272-C274 WeakPolarHBondContact OD1-CA 3.42Å; N272-C274 VanDerWaalsContact OD1-CB 3.32Å; N272-C274 WeakPolarHBondContact OD1-CB 3.02Å; N272-C274 PolarHBondContact OD1-N 3.39Å; N272-C274 VanDerWaalsContact OD1-N 3.1Å; C274-I276 VanDerWaalsContact C-N 3.3Å; C274-C286 WeakPolarHBondContact CA-SG 3.36Å; C274-C286 HydrophobicContact CB-CB 3.69Å; C274-C286 WeakPolarHBondContact CB-SG 3.28Å; C274-C286 WeakPolarHBondContact SG-CB 3.47Å; C274-C286 CovalentContact SG-SG 2.04Å; C274-C286 PolarHBondContact SG-SG 3.33Å; C274-I287 PolarHBondContact SG-N 2.95Å
275S77.3Confident62.9Low93 Ų9378.4 Ų78.465%0.6547%0.473SS*.G310 helixtrans-80.3-9.8164.9-49.80000113.1N272 E273N272-S275 VanDerWaalsContact CG-OG 3.24Å; N272-S275 PolarHBondContact ND2-OG 2.78Å; N272-S275 WeakPolarHBondContact O-CB 3.24Å; N272-S275 PolarHBondContact O-N 2.9Å; N272-S275 PolarHBondContact O-OG 2.88Å; N272-S275 PolarHBondContact OD1-N 2.82Å; N272-S275 PolarHBondContact OD1-OG 3.39Å; E273-S275 PolarHBondContact O-N 3.15Å
276I69.2Low65.6Low100 Ų10074.9 Ų74.951%0.51345%0.448SS..SBendtrans-88.1123.9175.1-54.6173.9000107.8E273 C274 G278 S279E273-I276 HydrophobicContact CB-CD1 4.27Å; E273-I276 HydrophobicContact CG-CD1 4.38Å; E273-I276 VanDerWaalsContact O-CB 3.32Å; E273-I276 WeakPolarHBondContact O-CB 3.01Å; E273-I276 PolarHBondContact O-N 3.04Å; C274-I276 VanDerWaalsContact C-N 3.3Å; I276-G278 PolarHBondContact O-N 2.83Å; I276-G278 VanDerWaalsContact O-N 3.11Å; I276-S279 PolarHBondContact O-N 2.89Å; I276-S279 PolarHBondContact O-OG 2.72Å
277N54.6Low68.1Low176 Ų17673 Ų7394%0.94144%0.438SS*.THydrogen-bonded Turntrans-71.9110.2-170.2-162.613.2000111.2
278G63.9Low70.4Confident50 Ų5069.7 Ų69.752%0.51542%0.416SS..THydrogen-bonded Turntrans111.12.9176.900000116.6I276 C280 G281I276-G278 PolarHBondContact O-N 2.83Å; I276-G278 VanDerWaalsContact O-N 3.11Å; G278-C280 PolarHBondContact O-N 3.42Å; G278-G281 PolarHBondContact O-N 3.36Å
279S72.4Confident72Confident18 Ų1866 Ų6613%0.12640%0.399CS..THydrogen-bonded Turntrans-53.8-27.8-172.3-58.80000116E273 I276 Y293 L305E273-S279 PolarHBondContact O-OG 3.18Å; I276-S279 PolarHBondContact O-N 2.89Å; I276-S279 PolarHBondContact O-OG 2.72Å; S279-Y293 VanDerWaalsContact O-CE2 3.28Å; S279-Y293 WeakPolarHBondContact O-CE2 3.43Å; S279-L305 VanDerWaalsContact O-CD2 3.29Å; S279-L305 WeakPolarHBondContact O-CD2 3.48Å
280C71.9Confident72.6Confident4 Ų469 Ų693%0.02739%0.393CS..THydrogen-bonded Turntrans-116.923.1177.6-680000114.5G278 G284 C286 C295 L305G278-C280 PolarHBondContact O-N 3.42Å; C280-G284 WeakPolarHBondContact CB-O 3.01Å; C280-G284 VanDerWaalsContact O-CA 3.23Å; C280-G284 WeakPolarHBondContact O-CA 3.49Å; C280-G284 PolarHBondContact O-N 3.27Å; C280-C286 HydrophobicContact CB-CB 4.17Å; C280-C286 VanDerWaalsContact SG-CA 3.54Å; C280-C286 VanDerWaalsContact SG-CB 3.53Å; C280-C286 VanDerWaalsContact SG-SG 3.7Å; C280-C295 WeakPolarHBondContact CA-SG 3.01Å; C280-C295 HydrophobicContact CB-CB 3.65Å; C280-C295 WeakPolarHBondContact CB-SG 3.2Å; C280-C295 WeakPolarHBondContact SG-CA 3.06Å; C280-C295 WeakPolarHBondContact SG-CB 3.39Å; C280-C295 CovalentContact SG-SG 2.04Å; C280-C295 PolarHBondContact SG-SG 3.43Å; C280-L305 CarbonylContact C-O 3.31Å; C280-L305 CarbonylContact O-C 3.31Å
281G73.2Confident72.5Confident27 Ų2769.3 Ų69.328%0.27841%0.408SS..  trans65.4-168.5-177.600000113.6G278 H283 L305G278-G281 PolarHBondContact O-N 3.36Å; G281-H283 VanDerWaalsContact C-N 3.3Å; G281-H283 PolarHBondContact O-N 3.14Å; G281-L305 WeakPolarHBondContact CA-O 3.48Å
282V70.9Confident72.8Confident113 Ų11366.7 Ų66.769%0.68540%0.401SS*.THydrogen-bonded Turntrans-76.4-18.3-171.6-1730000112.7
283H71.3Confident73.1Confident56 Ų5667.4 Ų67.426%0.25940%0.398SS..THydrogen-bonded Turntrans-134.319.7-171-48.1102.2000113.6G281 M298 Y301G281-H283 VanDerWaalsContact C-N 3.3Å; G281-H283 PolarHBondContact O-N 3.14Å; H283-M298 WeakPolarHBondContact O-CG 3Å; H283-M298 PolarHBondContact O-N 2.77Å; H283-Y301 HydrophobicContact CB-CD1 3.43Å; H283-Y301 VanDerWaalsContact CB-CD1 3.43Å; H283-Y301 HydrophobicContact CB-CD2 3.75Å; H283-Y301 HydrophobicContact CB-CE1 3.58Å; H283-Y301 HydrophobicContact CB-CE2 3.91Å; H283-Y301 HydrophobicContact CB-CG 3.51Å; H283-Y301 AromaticContact CD2-CE1 3.7Å; H283-Y301 AromaticContact CD2-CE2 3.99Å; H283-Y301 AromaticContact CD2-CZ 3.44Å; H283-Y301 VanDerWaalsContact CD2-CZ 3.44Å; H283-Y301 PolarHBondContact CD2-OH 3.19Å; H283-Y301 AromaticContact CE1-CE1 3.54Å; H283-Y301 AromaticContact CE1-CZ 3.89Å; H283-Y301 AromaticContact CG-CD1 3.57Å; H283-Y301 AromaticContact CG-CE1 3.16Å; H283-Y301 AromaticContact CG-CE2 3.92Å; H283-Y301 AromaticContact CG-CZ 3.38Å; H283-Y301 AromaticContact ND1-CD1 3.6Å; H283-Y301 AromaticContact ND1-CE1 3.07Å; H283-Y301 WeakPolarHBondContact ND1-CE1 3.37Å; H283-Y301 AromaticContact ND1-CZ 3.69Å; H283-Y301 AromaticContact NE2-CE1 3.91Å; H283-Y301 AromaticContact NE2-CZ 3.77Å; H283-Y301 PolarHBondContact NE2-OH 3.18Å
284G71.7Confident72.8Confident15 Ų1567.9 Ų67.916%0.15541%0.409CS..EExtended strand (participates in β ladder)trans-111.2131.4173.500000111.9C280 C306C280-G284 WeakPolarHBondContact CB-O 3.01Å; C280-G284 VanDerWaalsContact O-CA 3.23Å; C280-G284 WeakPolarHBondContact O-CA 3.49Å; C280-G284 PolarHBondContact O-N 3.27Å; G284-C306 VanDerWaalsContact CA-CB 3.49Å; G284-C306 VanDerWaalsContact CA-SG 3.52Å
285I80.8Confident72.7Confident92 Ų9267.6 Ų67.647%0.47241%0.407SS..EExtended strand (participates in β ladder)trans-81.5118.7172.1-58.3169.8000107.3S296 M298I285-S296 WeakPolarHBondContact CB-O 3.44Å; I285-S296 PolarHBondContact N-O 3.31Å; I285-S296 PolarHBondContact O-N 3.4Å; I285-M298 HydrophobicContact CG1-CE 4.14Å; I285-M298 HydrophobicContact CG1-CG 4.49Å
286C82.6Confident72.6Confident40 Ų4066 Ų6627%0.2740%0.396SS..EExtended strand (participates in β ladder)trans-83.1131.2178.7-1680000111.1C274 C280C274-C286 WeakPolarHBondContact CA-SG 3.36Å; C274-C286 HydrophobicContact CB-CB 3.69Å; C274-C286 WeakPolarHBondContact CB-SG 3.28Å; C274-C286 WeakPolarHBondContact SG-CB 3.47Å; C274-C286 CovalentContact SG-SG 2.04Å; C274-C286 PolarHBondContact SG-SG 3.33Å; C280-C286 HydrophobicContact CB-CB 4.17Å; C280-C286 VanDerWaalsContact SG-CA 3.54Å; C280-C286 VanDerWaalsContact SG-CB 3.53Å; C280-C286 VanDerWaalsContact SG-SG 3.7Å
287I81.3Confident72.9Confident87 Ų8763.4 Ų63.445%0.44639%0.386SS..EExtended strand (participates in β ladder)trans-121.4116.7177.7-55.8173000107.4C274 Y293 A294C274-I287 PolarHBondContact SG-N 2.95Å; I287-Y293 WeakPolarHBondContact O-CA 3.38Å; I287-A294 HydrophobicContact CB-CB 4.45Å; I287-A294 PolarHBondContact N-O 3.4Å; I287-A294 PolarHBondContact O-N 3.44Å
288N79Confident73.5Confident55 Ų5559.3 Ų59.329%0.29436%0.362SS..EExtended strand (participates in β ladder)trans-79.7139.8-179.3-164.967.5000111.6D270 N272 E273D270-N288 PolarHBondContact OD2-ND2 3.35Å; N272-N288 VanDerWaalsContact CA-OD1 3.22Å; N272-N288 WeakPolarHBondContact CA-OD1 3.44Å; N272-N288 PolarHBondContact OD1-OD1 3.49Å; E273-N288 PolarHBondContact N-OD1 3.49Å
289T71.2Confident73.3Confident58 Ų5867.3 Ų67.336%0.35638%0.383SS..EExtended strand (participates in β ladder)trans-138.3160.1179.369.20000110.2G291 S292T289-G291 PolarHBondContact O-N 3.45Å; T289-S292 CarbonylContact C-O 3.52Å; T289-S292 VanDerWaalsContact C-O 3.31Å; T289-S292 VanDerWaalsContact CA-O 3.29Å; T289-S292 WeakPolarHBondContact CA-O 3.45Å; T289-S292 WeakPolarHBondContact CB-O 3.47Å; T289-S292 PolarHBondContact N-O 3.05Å; T289-S292 PolarHBondContact O-N 2.05Å; T289-S292 VanDerWaalsContact O-N 3.08Å; T289-S292 VanDerWaalsContact OG1-C 3.26Å; T289-S292 PolarHBondContact OG1-O 2.04Å
290W60.6Low72.6Confident143 Ų14369.1 Ų69.154%0.54240%0.404SS..THydrogen-bonded Turntrans-67.7104.7-173-160.3-60.6000111.6L167 D270L167-W290 HydrophobicContact CD1-CH2 3.45Å; L167-W290 VanDerWaalsContact CD1-CH2 3.45Å; L167-W290 HydrophobicContact CD1-CZ2 4.16Å; L167-W290 HydrophobicContact CD1-CZ3 3.67Å; D270-W290 HydrophobicContact CB-CD2 4.46Å; D270-W290 WeakPolarHBondContact OD1-CA 3.28Å
291G64.2Low72.2Confident57 Ų5772 Ų7259%0.58842%0.415SS*.THydrogen-bonded Turntrans82.816.5-176.100000115.6D270 T289D270-G291 PolarHBondContact OD1-N 2.03Å; T289-G291 PolarHBondContact O-N 3.45Å
292S74.9Confident71.6Confident62 Ų6273.7 Ų73.743%0.43442%0.419SS..EExtended strand (participates in β ladder)trans-169.8172.7173.2-141.70000113.2T289T289-S292 CarbonylContact C-O 3.52Å; T289-S292 VanDerWaalsContact C-O 3.31Å; T289-S292 VanDerWaalsContact CA-O 3.29Å; T289-S292 WeakPolarHBondContact CA-O 3.45Å; T289-S292 WeakPolarHBondContact CB-O 3.47Å; T289-S292 PolarHBondContact N-O 3.05Å; T289-S292 PolarHBondContact O-N 2.05Å; T289-S292 VanDerWaalsContact O-N 3.08Å; T289-S292 VanDerWaalsContact OG1-C 3.26Å; T289-S292 PolarHBondContact OG1-O 2.04Å
293Y81.5Confident71.3Confident89 Ų8970 Ų7035%0.34940%0.404SS..EExtended strand (participates in β ladder)trans-125.3150.817066.3-77.7000111.7E273 S279 I287E273-Y293 HydrophobicContact CB-CD1 3.45Å; E273-Y293 VanDerWaalsContact CB-CD1 3.45Å; E273-Y293 HydrophobicContact CB-CE1 4.07Å; E273-Y293 HydrophobicContact CB-CG 3.98Å; E273-Y293 HydrophobicContact CG-CD1 3.86Å; E273-Y293 HydrophobicContact CG-CE1 4.38Å; E273-Y293 PolarHBondContact OE2-N 2.9Å; S279-Y293 VanDerWaalsContact O-CE2 3.28Å; S279-Y293 WeakPolarHBondContact O-CE2 3.43Å; I287-Y293 WeakPolarHBondContact O-CA 3.38Å
294A75.8Confident70.9Confident47 Ų4776.1 Ų76.139%0.38843%0.433SS..EExtended strand (participates in β ladder)trans-115141.9173.700000110.6I287I287-A294 HydrophobicContact CB-CB 4.45Å; I287-A294 PolarHBondContact N-O 3.4Å; I287-A294 PolarHBondContact O-N 3.44Å
295C78.9Confident70.7Confident38 Ų3879.6 Ų79.626%0.25745%0.447SS..EExtended strand (participates in β ladder)trans-108118.6177.2-59.80000110.6C280C280-C295 WeakPolarHBondContact CA-SG 3.01Å; C280-C295 HydrophobicContact CB-CB 3.65Å; C280-C295 WeakPolarHBondContact CB-SG 3.2Å; C280-C295 WeakPolarHBondContact SG-CA 3.06Å; C280-C295 WeakPolarHBondContact SG-CB 3.39Å; C280-C295 CovalentContact SG-SG 2.04Å; C280-C295 PolarHBondContact SG-SG 3.43Å
296S74.3Confident70Confident59 Ų5975.2 Ų75.241%0.41343%0.425SS..EExtended strand (participates in β ladder)trans-100.9114.1173.5-175.80000109.6I285I285-S296 WeakPolarHBondContact CB-O 3.44Å; I285-S296 PolarHBondContact N-O 3.31Å; I285-S296 PolarHBondContact O-N 3.4Å
297C75.8Confident69Low45 Ų4578.3 Ų78.330%0.30444%0.439SS..EExtended strand (participates in β ladder)trans-78.6141.1-173.3-53.80000112.6Y301 C306C297-Y301 VanDerWaalsContact CB-O 3.27Å; C297-Y301 WeakPolarHBondContact CB-O 2.99Å; C297-C306 WeakPolarHBondContact CA-SG 3.21Å; C297-C306 HydrophobicContact CB-CB 3.69Å; C297-C306 WeakPolarHBondContact CB-SG 3.25Å; C297-C306 PolarHBondContact N-SG 3.04Å; C297-C306 WeakPolarHBondContact SG-CA 3.23Å; C297-C306 WeakPolarHBondContact SG-CB 3.29Å; C297-C306 CovalentContact SG-SG 2.04Å; C297-C306 PolarHBondContact SG-SG 2.82Å
298M68.3Low67.9Low91 Ų9178.3 Ų78.345%0.44844%0.439SS..PPolyproline II helixtrans-63.6154.4172-66-179.8-173.800111H283 I285 G300 Y301H283-M298 WeakPolarHBondContact O-CG 3Å; H283-M298 PolarHBondContact O-N 2.77Å; I285-M298 HydrophobicContact CG1-CE 4.14Å; I285-M298 HydrophobicContact CG1-CG 4.49Å; M298-G300 PolarHBondContact O-N 3.18Å; M298-G300 VanDerWaalsContact O-N 3.13Å; M298-Y301 HydrophobicContact CB-CD2 3.94Å; M298-Y301 WeakPolarHBondContact O-CB 3.37Å; M298-Y301 PolarHBondContact O-N 3.45Å
299K58.6Low66.4Low218 Ų21878.1 Ų78.195%0.94844%0.44SS*.THydrogen-bonded Turntrans-57.5119.4-177.2-170178.3-178-178.60110.8
300G58.4Low65.1Low55 Ų5580.6 Ų80.657%0.56745%0.451SS*.THydrogen-bonded Turntrans99.34.1-174.700000115.3M298M298-G300 PolarHBondContact O-N 3.18Å; M298-G300 VanDerWaalsContact O-N 3.13Å
301Y63.5Low64.3Low66 Ų6683.1 Ų83.126%0.25947%0.466SS..EExtended strand (participates in β ladder)trans-119146.5176.9-65.5-90.1000112.3H283 C297 M298 I308 T309H283-Y301 HydrophobicContact CB-CD1 3.43Å; H283-Y301 VanDerWaalsContact CB-CD1 3.43Å; H283-Y301 HydrophobicContact CB-CD2 3.75Å; H283-Y301 HydrophobicContact CB-CE1 3.58Å; H283-Y301 HydrophobicContact CB-CE2 3.91Å; H283-Y301 HydrophobicContact CB-CG 3.51Å; H283-Y301 AromaticContact CD2-CE1 3.7Å; H283-Y301 AromaticContact CD2-CE2 3.99Å; H283-Y301 AromaticContact CD2-CZ 3.44Å; H283-Y301 VanDerWaalsContact CD2-CZ 3.44Å; H283-Y301 PolarHBondContact CD2-OH 3.19Å; H283-Y301 AromaticContact CE1-CE1 3.54Å; H283-Y301 AromaticContact CE1-CZ 3.89Å; H283-Y301 AromaticContact CG-CD1 3.57Å; H283-Y301 AromaticContact CG-CE1 3.16Å; H283-Y301 AromaticContact CG-CE2 3.92Å; H283-Y301 AromaticContact CG-CZ 3.38Å; H283-Y301 AromaticContact ND1-CD1 3.6Å; H283-Y301 AromaticContact ND1-CE1 3.07Å; H283-Y301 WeakPolarHBondContact ND1-CE1 3.37Å; H283-Y301 AromaticContact ND1-CZ 3.69Å; H283-Y301 AromaticContact NE2-CE1 3.91Å; H283-Y301 AromaticContact NE2-CZ 3.77Å; H283-Y301 PolarHBondContact NE2-OH 3.18Å; C297-Y301 VanDerWaalsContact CB-O 3.27Å; C297-Y301 WeakPolarHBondContact CB-O 2.99Å; M298-Y301 HydrophobicContact CB-CD2 3.94Å; M298-Y301 WeakPolarHBondContact O-CB 3.37Å; M298-Y301 PolarHBondContact O-N 3.45Å; Y301-I308 VanDerWaalsContact CA-O 3.32Å; Y301-I308 WeakPolarHBondContact CA-O 3.37Å; Y301-T309 HydrophobicContact CD1-CG2 3.83Å; Y301-T309 HydrophobicContact CE1-CG2 3.15Å
302T60.8Low62.8Low61 Ų6184.4 Ų84.437%0.37447%0.471SS..EExtended strand (participates in β ladder)trans-144.5172-175.7-174.20000112.2C306 N307 I308 D310T302-C306 CarbonylContact O-C 3.44Å; T302-C306 WeakPolarHBondContact O-CA 3.05Å; T302-N307 PolarHBondContact O-N 2.93Å; T302-I308 HydrophobicContact CG2-CB 3.79Å; T302-I308 HydrophobicContact CG2-CG2 3.74Å; T302-I308 PolarHBondContact N-O 3.4Å; T302-I308 PolarHBondContact O-N 3.5Å; T302-D310 WeakPolarHBondContact CG2-OD2 3.4Å
303G64.3Low60.8Low35 Ų3586 Ų8636%0.36148%0.478SS..SBendtrans86.5165.7-17900000114.8L305 C306G303-L305 PolarHBondContact O-N 2.97Å; G303-C306 PolarHBondContact O-N 2.89Å
304Q63.5Low58.4Low186 Ų18691.2 Ų91.287%0.86951%0.508SS*.THydrogen-bonded Turntrans-64.6-13.6-169.5-167.3171.2-3.900115.3
305L67.3Low56.5Low87 Ų8793.5 Ų93.546%0.45552%0.517SS..THydrogen-bonded Turntrans-124.319.2173.4-69.2170.6000111.9S279 C280 G281 G303 N307S279-L305 VanDerWaalsContact O-CD2 3.29Å; S279-L305 WeakPolarHBondContact O-CD2 3.48Å; C280-L305 CarbonylContact C-O 3.31Å; C280-L305 CarbonylContact O-C 3.31Å; G281-L305 WeakPolarHBondContact CA-O 3.48Å; G303-L305 PolarHBondContact O-N 2.97Å; L305-N307 HydrophobicContact CB-CB 4.33Å; L305-N307 PolarHBondContact O-N 2.82Å
306C66.1Low54Low0 Ų0100.1 Ų100.10%055%0.546CS..SBendtrans4827.5-178-56.10000114.7G284 C297 T302 G303G284-C306 VanDerWaalsContact CA-CB 3.49Å; G284-C306 VanDerWaalsContact CA-SG 3.52Å; C297-C306 WeakPolarHBondContact CA-SG 3.21Å; C297-C306 HydrophobicContact CB-CB 3.69Å; C297-C306 WeakPolarHBondContact CB-SG 3.25Å; C297-C306 PolarHBondContact N-SG 3.04Å; C297-C306 WeakPolarHBondContact SG-CA 3.23Å; C297-C306 WeakPolarHBondContact SG-CB 3.29Å; C297-C306 CovalentContact SG-SG 2.04Å; C297-C306 PolarHBondContact SG-SG 2.82Å; T302-C306 CarbonylContact O-C 3.44Å; T302-C306 WeakPolarHBondContact O-CA 3.05Å; G303-C306 PolarHBondContact O-N 2.89Å
307N60.2Low52Low106 Ų106102.5 Ų102.557%0.56756%0.561SS**  trans-99-0.3-165.2-143.530.4000112.7T302 L305T302-N307 PolarHBondContact O-N 2.93Å; L305-N307 HydrophobicContact CB-CB 4.33Å; L305-N307 PolarHBondContact O-N 2.82Å
308I58.2Low50.3Low86 Ų86107.2 Ų107.244%0.44158%0.583SS.*EExtended strand (participates in β ladder)trans-101118.5176.4-57.9172000107.5Y301 T302Y301-I308 VanDerWaalsContact CA-O 3.32Å; Y301-I308 WeakPolarHBondContact CA-O 3.37Å; T302-I308 HydrophobicContact CG2-CB 3.79Å; T302-I308 HydrophobicContact CG2-CG2 3.74Å; T302-I308 PolarHBondContact N-O 3.4Å; T302-I308 PolarHBondContact O-N 3.5Å
309T48.1Very low49Very low52 Ų52109.2 Ų109.232%0.31959%0.591SS.*EExtended strand (participates in β ladder)trans-81.1132.9153.346.20000107.9Y301 K311Y301-T309 HydrophobicContact CD1-CG2 3.83Å; Y301-T309 HydrophobicContact CE1-CG2 3.15Å; T309-K311 PolarHBondContact O-N 2.98Å
310D44.3Very low48.8Very low109 Ų109103.6 Ų103.658%0.58357%0.57SS**THydrogen-bonded Turntrans-77.466.9160.2-79.2-44.6000109.7T302T302-D310 WeakPolarHBondContact CG2-OD2 3.4Å
311K43Very low49.1Very low196 Ų196103 Ų10385%0.85255%0.554SS**THydrogen-bonded Turntrans-132.91.9167-74.9-167.6172.1-175.80112.6T309T309-K311 PolarHBondContact O-N 2.98Å
312A32.4Very low49.4Very low85 Ų85103 Ų10370%0.70256%0.557SS**  trans-134.918.5-172.400000114.6M314A312-M314 PolarHBondContact O-N 3.24Å
313V34Very low50.2Low96 Ų96101.5 Ų101.558%0.58255%0.548SS*.  trans-94.188.7168.1-179.10000109.2V315V313-V315 HydrophobicContact CG1-CB 4.15Å; V313-V315 HydrophobicContact CG1-CG2 3.68Å; V313-V315 PolarHBondContact O-N 2.78Å
314M30.4Very low50.7Low197 Ų197106.9 Ų106.997%0.9757%0.568SS**  trans-71.361.7164.6-95.2-85.1-164.100110.5A312A312-M314 PolarHBondContact O-N 3.24Å
315V35.1Very low50.9Low96 Ų96104.6 Ų104.658%0.58256%0.561SS**  trans-80.6142.6150.2167.50000106.4V313 C317V313-V315 HydrophobicContact CG1-CB 4.15Å; V313-V315 HydrophobicContact CG1-CG2 3.68Å; V313-V315 PolarHBondContact O-N 2.78Å; V315-C317 PolarHBondContact O-N 3.1Å
316M28.3Very low50.9Low177 Ų177103.2 Ų103.287%0.87257%0.568SS**  trans-71.873.3169.4-73.4179.862.100110.1L318M316-L318 VanDerWaalsContact C-N 3.31Å; M316-L318 PolarHBondContact O-N 2.88Å
317C30.5Very low51.6Low108 Ų108109.3 Ų109.373%0.7359%0.594SS**  trans-66.596.7161.1-64.30000107.3V315V315-C317 PolarHBondContact O-N 3.1Å
318L41.1Very low52.7Low145 Ų145105.9 Ų105.976%0.75958%0.578SS**  trans-49.4146.7150.2-68.2164.6000107.7M316 I320M316-L318 VanDerWaalsContact C-N 3.31Å; M316-L318 PolarHBondContact O-N 2.88Å; L318-I320 PolarHBondContact O-N 2.95Å
319E41.3Very low54.2Low132 Ų132101.9 Ų101.962%0.61756%0.558SS**  trans-56.6107.1171-68.8-171.4109.400109.2D321 K337E319-D321 PolarHBondContact O-N 3.29Å; E319-D321 VanDerWaalsContact O-N 3.14Å; E319-K337 WeakPolarHBondContact OE1-CE 3.48Å; E319-K337 IonicContact OE1-NZ 3.15Å; E319-K337 PolarHBondContact OE1-NZ 2.99Å; E319-K337 IonicContact OE2-NZ 2.63Å; E319-K337 PolarHBondContact OE2-NZ 3.14Å
320I54.7Low56Low101 Ų101101.3 Ų101.352%0.51856%0.562SS.*  trans-73.7101161.5-64.9177.4000104.3L318 E322 L325L318-I320 PolarHBondContact O-N 2.95Å; I320-E322 PolarHBondContact O-N 3.25Å; I320-E322 VanDerWaalsContact O-OE2 3.12Å; I320-L325 HydrophobicContact CG2-CB 4.28Å; I320-L325 HydrophobicContact CG2-CD1 4.26Å; I320-L325 HydrophobicContact CG2-CD2 3.87Å; I320-L325 HydrophobicContact CG2-CG 4.36Å
321D63.6Low58.1Low42 Ų42101.2 Ų101.223%0.22556%0.561CS.*  trans-67.2103.2169.3-172.1-48.1000107.8E319 C323 L324 L325E319-D321 PolarHBondContact O-N 3.29Å; E319-D321 VanDerWaalsContact O-N 3.14Å; D321-C323 PolarHBondContact O-N 2.9Å; D321-C323 WeakPolarHBondContact OD1-CA 3.42Å; D321-C323 WeakPolarHBondContact OD1-CB 3.02Å; D321-C323 PolarHBondContact OD1-N 3.2Å; D321-C323 VanDerWaalsContact OD1-N 3.09Å; D321-L324 HydrophobicContact CB-CB 4.11Å; D321-L324 HydrophobicContact CB-CD1 3.89Å; D321-L324 HydrophobicContact CB-CG 3.88Å; D321-L324 WeakPolarHBondContact O-CB 3.21Å; D321-L324 PolarHBondContact O-N 3.29Å; D321-L324 PolarHBondContact OD1-N 3Å; D321-L324 VanDerWaalsContact OD1-N 3.16Å; D321-L325 PolarHBondContact O-N 3.4Å; D321-L325 VanDerWaalsContact O-N 3.1Å
322E69.6Low60.3Low67 Ų6794 Ų9431%0.31353%0.532SS..Hα-helixtrans-63.2-26.4-175.5-62.284.8174.900111.5I320 L324 L325 P328 F342I320-E322 PolarHBondContact O-N 3.25Å; I320-E322 VanDerWaalsContact O-OE2 3.12Å; E322-L324 VanDerWaalsContact C-N 3.33Å; E322-L325 PolarHBondContact O-N 3.41Å; E322-P328 VanDerWaalsContact O-CD 3.24Å; E322-P328 WeakPolarHBondContact O-CD 3.35Å; E322-F342 HydrophobicContact CB-CB 4.49Å; E322-F342 HydrophobicContact CB-CD1 3.59Å; E322-F342 HydrophobicContact CB-CE1 4.12Å; E322-F342 HydrophobicContact CB-CG 4.18Å; E322-F342 HydrophobicContact CG-CD1 3.88Å; E322-F342 HydrophobicContact CG-CE1 4.33Å
323C78.3Confident63.1Low29 Ų2990.5 Ų90.520%0.19650%0.504CS..Hα-helixtrans-66.6-34.5173.3-53.40000111.8D321 C335D321-C323 PolarHBondContact O-N 2.9Å; D321-C323 WeakPolarHBondContact OD1-CA 3.42Å; D321-C323 WeakPolarHBondContact OD1-CB 3.02Å; D321-C323 PolarHBondContact OD1-N 3.2Å; D321-C323 VanDerWaalsContact OD1-N 3.09Å; C323-C335 WeakPolarHBondContact CA-SG 3.11Å; C323-C335 HydrophobicContact CB-CB 3.57Å; C323-C335 WeakPolarHBondContact CB-SG 3.41Å; C323-C335 VanDerWaalsContact SG-C 3.56Å; C323-C335 WeakPolarHBondContact SG-CB 3.29Å; C323-C335 CovalentContact SG-SG 2.03Å; C323-C335 PolarHBondContact SG-SG 3.24Å
324L74.3Confident65.8Low148 Ų14890 Ų9078%0.77550%0.501SS*.Hα-helixtrans-78.4-29.1174.7-62.8-176.8000113.7D321 E322D321-L324 HydrophobicContact CB-CB 4.11Å; D321-L324 HydrophobicContact CB-CD1 3.89Å; D321-L324 HydrophobicContact CB-CG 3.88Å; D321-L324 WeakPolarHBondContact O-CB 3.21Å; D321-L324 PolarHBondContact O-N 3.29Å; D321-L324 PolarHBondContact OD1-N 3Å; D321-L324 VanDerWaalsContact OD1-N 3.16Å; E322-L324 VanDerWaalsContact C-N 3.33Å
325L68.3Low68.6Low138 Ų13882.1 Ų82.172%0.72347%0.465SS*.Hα-helixtrans-78.1-20.5-171.4-150.779.6000114.6I320 D321 E322I320-L325 HydrophobicContact CG2-CB 4.28Å; I320-L325 HydrophobicContact CG2-CD1 4.26Å; I320-L325 HydrophobicContact CG2-CD2 3.87Å; I320-L325 HydrophobicContact CG2-CG 4.36Å; D321-L325 PolarHBondContact O-N 3.4Å; D321-L325 VanDerWaalsContact O-N 3.1Å; E322-L325 PolarHBondContact O-N 3.41Å
326G67.9Low71.2Confident58 Ų5882.4 Ų82.460%0.59846%0.46SS*.Hα-helixtrans-175.417.6-17700000120.3
327K80Confident73.6Confident127 Ų12777.9 Ų77.955%0.55244%0.435SS*.  trans47.265.7-171.5-68.3-175.6173.5-177.60112.5C329 G330 D331K327-C329 PolarHBondContact O-N 3.46Å; K327-G330 PolarHBondContact O-N 3.4Å; K327-D331 IonicContact NZ-OD1 2.67Å; K327-D331 PolarHBondContact NZ-OD1 3.23Å; K327-D331 IonicContact NZ-OD2 3.71Å
328P84Confident75.8Confident35 Ų3576.7 Ų76.723%0.22742%0.421CS..THydrogen-bonded Turntrans-61.2-23.5-17324.9-34.8000113.9E322 G330 F342E322-P328 VanDerWaalsContact O-CD 3.24Å; E322-P328 WeakPolarHBondContact O-CD 3.35Å; P328-G330 VanDerWaalsContact C-N 3.25Å; P328-G330 PolarHBondContact O-N 3.2Å; P328-F342 HydrophobicContact CB-CD2 4.23Å; P328-F342 HydrophobicContact CB-CE1 4.36Å; P328-F342 HydrophobicContact CB-CE2 3.52Å; P328-F342 HydrophobicContact CB-CZ 3.6Å; P328-F342 HydrophobicContact CG-CD2 3.77Å; P328-F342 HydrophobicContact CG-CE1 4.47Å; P328-F342 HydrophobicContact CG-CE2 3.59Å; P328-F342 HydrophobicContact CG-CG 4.31Å; P328-F342 HydrophobicContact CG-CZ 3.97Å
329C88.3Confident77Confident2 Ų277.3 Ų77.31%0.01443%0.425CS..THydrogen-bonded Turntrans-83.710.2175.8-440000114.6K327 N332 G333 C335 C344 L354K327-C329 PolarHBondContact O-N 3.46Å; C329-N332 PolarHBondContact O-N 3.18Å; C329-G333 PolarHBondContact O-N 2.66Å; C329-G333 VanDerWaalsContact O-N 3.16Å; C329-C335 WeakPolarHBondContact SG-CA 3.33Å; C329-C335 VanDerWaalsContact SG-CB 3.53Å; C329-C344 WeakPolarHBondContact CA-SG 3.37Å; C329-C344 HydrophobicContact CB-CB 3.64Å; C329-C344 WeakPolarHBondContact CB-SG 3.47Å; C329-C344 WeakPolarHBondContact SG-CA 3.03Å; C329-C344 WeakPolarHBondContact SG-CB 3.26Å; C329-C344 CovalentContact SG-SG 2.03Å; C329-C344 PolarHBondContact SG-SG 2.83Å; C329-L354 CarbonylContact C-O 3.58Å; C329-L354 WeakPolarHBondContact CA-O 3.32Å
330G85.6Confident78Confident40 Ų4078.7 Ų78.741%0.41244%0.437SS..THydrogen-bonded Turntrans56.3-148.1-16900000112.5K327 P328K327-G330 PolarHBondContact O-N 3.4Å; P328-G330 VanDerWaalsContact C-N 3.25Å; P328-G330 PolarHBondContact O-N 3.2Å
331D88.5Confident78.8Confident106 Ų10678.3 Ų78.357%0.56744%0.436SS*.THydrogen-bonded Turntrans-92.23.4168.8-72.4-56.9000112.8K327 K347K327-D331 IonicContact NZ-OD1 2.67Å; K327-D331 PolarHBondContact NZ-OD1 3.23Å; K327-D331 IonicContact NZ-OD2 3.71Å; D331-K347 VanDerWaalsContact O-CE 3.32Å; D331-K347 WeakPolarHBondContact O-CE 3.41Å; D331-K347 PolarHBondContact O-NZ 2.93Å
332N90.4Very high79.8Confident46 Ų4678.8 Ų78.825%0.24644%0.436CS..THydrogen-bonded Turntrans-98.6-8.6-174.4-70.5-8.7000114.1C329 K347 Y350 C355C329-N332 PolarHBondContact O-N 3.18Å; N332-K347 WeakPolarHBondContact O-CB 3.4Å; N332-K347 WeakPolarHBondContact O-CG 3.44Å; N332-K347 PolarHBondContact O-N 2.93Å; N332-Y350 HydrophobicContact CB-CD1 4.01Å; N332-Y350 HydrophobicContact CB-CD2 4.04Å; N332-Y350 HydrophobicContact CB-CE1 4.38Å; N332-Y350 HydrophobicContact CB-CE2 4.4Å; N332-Y350 HydrophobicContact CB-CG 3.82Å; N332-Y350 VanDerWaalsContact ND2-CD1 3.31Å; N332-Y350 WeakPolarHBondContact ND2-CD1 3.26Å; N332-Y350 WeakPolarHBondContact ND2-CE1 3.47Å; N332-C355 HydrophobicContact CB-CB 3.91Å; N332-C355 WeakPolarHBondContact CB-O 3.34Å; N332-C355 PolarHBondContact ND2-O 3.29Å
333G90.7Very high80.6Confident11 Ų1179.5 Ų79.511%0.11344%0.441CS..EExtended strand (participates in β ladder)trans-140.5167.7176.200000113.6C329 V345C329-G333 PolarHBondContact O-N 2.66Å; C329-G333 VanDerWaalsContact O-N 3.16Å; G333-V345 CarbonylContact C-O 3.48Å; G333-V345 WeakPolarHBondContact CA-O 3.37Å
334V91.3Very high81.2Confident86 Ų8678.8 Ų78.852%0.52144%0.437SS..EExtended strand (participates in β ladder)trans-102.7121.2170.5-178.80000107.9V345V334-V345 PolarHBondContact N-O 2.89Å; V334-V345 PolarHBondContact O-N 2.95Å
335C89.7Confident82.1Confident30 Ų3075 Ų7520%0.20342%0.419CS..EExtended strand (participates in β ladder)trans-74.9125.8175.3-170.30000109.9C323 C329C323-C335 WeakPolarHBondContact CA-SG 3.11Å; C323-C335 HydrophobicContact CB-CB 3.57Å; C323-C335 WeakPolarHBondContact CB-SG 3.41Å; C323-C335 VanDerWaalsContact SG-C 3.56Å; C323-C335 WeakPolarHBondContact SG-CB 3.29Å; C323-C335 CovalentContact SG-SG 2.03Å; C323-C335 PolarHBondContact SG-SG 3.24Å; C329-C335 WeakPolarHBondContact SG-CA 3.33Å; C329-C335 VanDerWaalsContact SG-CB 3.53Å
336Q88.3Confident83.3Confident102 Ų10270.3 Ų70.348%0.47740%0.398SS..EExtended strand (participates in β ladder)trans-115.7126172.1-64.5-174.1-11.200108.8F342 I343 V345Q336-F342 WeakPolarHBondContact O-CA 3.44Å; Q336-I343 HydrophobicContact CB-CG2 3.85Å; Q336-I343 PolarHBondContact N-O 3.07Å; Q336-I343 PolarHBondContact O-N 2.93Å; Q336-V345 VanDerWaalsContact CD-CG2 3.5Å; Q336-V345 HydrophobicContact CG-CG2 4.08Å
337K78.9Confident84.5Confident82 Ų8272.8 Ų72.836%0.35739%0.392SS..EExtended strand (participates in β ladder)trans-73.3135.9177.5-178.9175.1173.5-174.70111E319E319-K337 WeakPolarHBondContact OE1-CE 3.48Å; E319-K337 IonicContact OE1-NZ 3.15Å; E319-K337 PolarHBondContact OE1-NZ 2.99Å; E319-K337 IonicContact OE2-NZ 2.63Å; E319-K337 PolarHBondContact OE2-NZ 3.14Å
338L77.2Confident84.9Confident84 Ų8475.8 Ų75.844%0.4441%0.408SS..EExtended strand (participates in β ladder)trans-116169.6168.4-64.3168.9000108.7N340 D341 I343L338-N340 PolarHBondContact O-N 3.46Å; L338-N340 VanDerWaalsContact O-N 3.11Å; L338-D341 CarbonylContact C-O 3.25Å; L338-D341 WeakPolarHBondContact CA-O 3.05Å; L338-D341 HydrophobicContact CB-CB 4.22Å; L338-D341 WeakPolarHBondContact CB-O 3.48Å; L338-D341 PolarHBondContact N-O 2.95Å; L338-D341 PolarHBondContact O-N 3.28Å; L338-I343 HydrophobicContact CD1-CB 3.97Å; L338-I343 HydrophobicContact CD1-CG2 3.96Å; L338-I343 HydrophobicContact CG-CG2 4.22Å
339N65.3Low85.3Confident157 Ų15774.5 Ų74.584%0.8440%0.401SS*.THydrogen-bonded Turntrans-72.9107.9176.1-682.7000109.3
340N62.7Low85.5Confident161 Ų16176.1 Ų76.186%0.86141%0.407SS*.THydrogen-bonded Turntrans64.726.1-173.4-63.730.3000115.6L338L338-N340 PolarHBondContact O-N 3.46Å; L338-N340 VanDerWaalsContact O-N 3.11Å
341D72Confident85.8Confident93 Ų9377.6 Ų77.650%0.49741%0.408SS..EExtended strand (participates in β ladder)trans-159174.9171.8-151.5-13000110.7L338L338-D341 CarbonylContact C-O 3.25Å; L338-D341 WeakPolarHBondContact CA-O 3.05Å; L338-D341 HydrophobicContact CB-CB 4.22Å; L338-D341 WeakPolarHBondContact CB-O 3.48Å; L338-D341 PolarHBondContact N-O 2.95Å; L338-D341 PolarHBondContact O-N 3.28Å
342F83.6Confident85.8Confident52 Ų5273.6 Ų73.623%0.22839%0.392CS..EExtended strand (participates in β ladder)trans-132.2151.6167.470.2-86.1000111.1E322 P328 Q336 L354E322-F342 HydrophobicContact CB-CB 4.49Å; E322-F342 HydrophobicContact CB-CD1 3.59Å; E322-F342 HydrophobicContact CB-CE1 4.12Å; E322-F342 HydrophobicContact CB-CG 4.18Å; E322-F342 HydrophobicContact CG-CD1 3.88Å; E322-F342 HydrophobicContact CG-CE1 4.33Å; P328-F342 HydrophobicContact CB-CD2 4.23Å; P328-F342 HydrophobicContact CB-CE1 4.36Å; P328-F342 HydrophobicContact CB-CE2 3.52Å; P328-F342 HydrophobicContact CB-CZ 3.6Å; P328-F342 HydrophobicContact CG-CD2 3.77Å; P328-F342 HydrophobicContact CG-CE1 4.47Å; P328-F342 HydrophobicContact CG-CE2 3.59Å; P328-F342 HydrophobicContact CG-CG 4.31Å; P328-F342 HydrophobicContact CG-CZ 3.97Å; Q336-F342 WeakPolarHBondContact O-CA 3.44Å; F342-L354 HydrophobicContact CE2-CD2 3.72Å; F342-L354 HydrophobicContact CZ-CD2 3.83Å
343I88.3Confident85.6Confident83 Ų8376.2 Ų76.243%0.42641%0.411SS..EExtended strand (participates in β ladder)trans-123.7134.6173.5-169.9171.5000110.7Q336 L338Q336-I343 HydrophobicContact CB-CG2 3.85Å; Q336-I343 PolarHBondContact N-O 3.07Å; Q336-I343 PolarHBondContact O-N 2.93Å; L338-I343 HydrophobicContact CD1-CB 3.97Å; L338-I343 HydrophobicContact CD1-CG2 3.96Å; L338-I343 HydrophobicContact CG-CG2 4.22Å
344C90.8Very high85.6Confident14 Ų1479.1 Ų79.110%0.09542%0.424CS..EExtended strand (participates in β ladder)trans-92.3109.1175.8-67.20000110.8C329 C346 P353 C355C329-C344 WeakPolarHBondContact CA-SG 3.37Å; C329-C344 HydrophobicContact CB-CB 3.64Å; C329-C344 WeakPolarHBondContact CB-SG 3.47Å; C329-C344 WeakPolarHBondContact SG-CA 3.03Å; C329-C344 WeakPolarHBondContact SG-CB 3.26Å; C329-C344 CovalentContact SG-SG 2.03Å; C329-C344 PolarHBondContact SG-SG 2.83Å; C344-C346 PolarHBondContact O-N 2.91Å; C344-P353 WeakPolarHBondContact CB-O 3.35Å; C344-C355 VanDerWaalsContact CB-SG 3.6Å
345V92.8Very high85.6Confident68 Ų6875.1 Ų75.141%0.41240%0.4SS..EExtended strand (participates in β ladder)trans-82.9103170.2178.90000108.1G333 V334 Q336G333-V345 CarbonylContact C-O 3.48Å; G333-V345 WeakPolarHBondContact CA-O 3.37Å; V334-V345 PolarHBondContact N-O 2.89Å; V334-V345 PolarHBondContact O-N 2.95Å; Q336-V345 VanDerWaalsContact CD-CG2 3.5Å; Q336-V345 HydrophobicContact CG-CG2 4.08Å
346C92.5Very high85.6Confident40 Ų4078.5 Ų78.527%0.2741%0.413SS..EExtended strand (participates in β ladder)trans-69.2145.4-174.7-550000112.9C344 Y350 C355C344-C346 PolarHBondContact O-N 2.91Å; C346-Y350 VanDerWaalsContact CB-O 3.29Å; C346-Y350 WeakPolarHBondContact CB-O 3.47Å; C346-C355 WeakPolarHBondContact CA-SG 3.47Å; C346-C355 HydrophobicContact CB-CB 3.79Å; C346-C355 WeakPolarHBondContact CB-SG 3.4Å; C346-C355 PolarHBondContact N-SG 3.11Å; C346-C355 WeakPolarHBondContact SG-CA 3.03Å; C346-C355 WeakPolarHBondContact SG-CB 3Å; C346-C355 CovalentContact SG-SG 2.04Å; C346-C355 PolarHBondContact SG-SG 3.21Å
347K92.5Very high85.7Confident109 Ų10978 Ų7847%0.47441%0.413SS..PPolyproline II helixtrans-65.1154.1166.1-65.8174.1-179.8175.90109.1D331 N332 G349 Y350D331-K347 VanDerWaalsContact O-CE 3.32Å; D331-K347 WeakPolarHBondContact O-CE 3.41Å; D331-K347 PolarHBondContact O-NZ 2.93Å; N332-K347 WeakPolarHBondContact O-CB 3.4Å; N332-K347 WeakPolarHBondContact O-CG 3.44Å; N332-K347 PolarHBondContact O-N 2.93Å; K347-G349 PolarHBondContact O-N 3.39Å; K347-Y350 HydrophobicContact CB-CD2 4.29Å; K347-Y350 PolarHBondContact O-N 3.11Å
348Q90.5Very high86.3Confident191 Ų19176.4 Ų76.489%0.89341%0.408SS*.THydrogen-bonded Turntrans-52.8136.7171.8-170.8172.3900110.2
349G90.4Very high86.9Confident8 Ų874.6 Ų74.68%0.08240%0.4CS..THydrogen-bonded Turntrans91-6.8-171.700000115.2K347 V359K347-G349 PolarHBondContact O-N 3.39Å; G349-V359 WeakPolarHBondContact O-CB 3.16Å; G349-V359 PolarHBondContact O-N 3.12Å
350Y93.9Very high88.1Confident36 Ų3670.2 Ų70.214%0.14138%0.377CS..EExtended strand (participates in β ladder)trans-126.5151.7-177.5-63.4-78.4000114.5N332 C346 K347 L357 N378N332-Y350 HydrophobicContact CB-CD1 4.01Å; N332-Y350 HydrophobicContact CB-CD2 4.04Å; N332-Y350 HydrophobicContact CB-CE1 4.38Å; N332-Y350 HydrophobicContact CB-CE2 4.4Å; N332-Y350 HydrophobicContact CB-CG 3.82Å; N332-Y350 VanDerWaalsContact ND2-CD1 3.31Å; N332-Y350 WeakPolarHBondContact ND2-CD1 3.26Å; N332-Y350 WeakPolarHBondContact ND2-CE1 3.47Å; C346-Y350 VanDerWaalsContact CB-O 3.29Å; C346-Y350 WeakPolarHBondContact CB-O 3.47Å; K347-Y350 HydrophobicContact CB-CD2 4.29Å; K347-Y350 PolarHBondContact O-N 3.11Å; Y350-L357 CarbonylContact C-O 3.36Å; Y350-L357 WeakPolarHBondContact CA-O 3.5Å; Y350-N378 PolarHBondContact OH-ND2 3.18Å; Y350-N378 PolarHBondContact OH-O 3.18Å
351T90.7Very high89.5Confident71 Ų7163.7 Ų63.744%0.43634%0.341SS..EExtended strand (participates in β ladder)trans-149.7-178.3-177.7-168.30000111.8C355 Q356 L357 V359T351-C355 CarbonylContact O-C 3.5Å; T351-C355 VanDerWaalsContact O-CA 3.31Å; T351-C355 WeakPolarHBondContact O-CA 3.34Å; T351-Q356 PolarHBondContact O-N 3.34Å; T351-L357 HydrophobicContact CG2-CB 3.81Å; T351-L357 PolarHBondContact N-O 2.88Å; T351-L357 WeakPolarHBondContact O-CB 3.48Å; T351-L357 PolarHBondContact O-N 2.81Å; T351-V359 HydrophobicContact CG2-CG2 3.73Å
352G88.8Confident90.3Very high21 Ų2161.2 Ų61.222%0.21633%0.331CS..SBendtrans84.9160.7-17200000113L354 C355G352-L354 PolarHBondContact O-N 2.04Å; G352-L354 VanDerWaalsContact O-N 3.1Å; G352-C355 PolarHBondContact O-N 3.18Å
353P87.5Confident90.5Very high101 Ų10165.3 Ų65.366%0.65635%0.354SS*.THydrogen-bonded Turntrans-64-18.9-170.625.5-36000114.8C344C344-P353 WeakPolarHBondContact CB-O 3.35Å
354L89.6Confident90.1Very high73 Ų7366.2 Ų66.238%0.38236%0.36SS..THydrogen-bonded Turntrans-119.216177.2-56.5178.4000111.8C329 F342 G352 Q356C329-L354 CarbonylContact C-O 3.58Å; C329-L354 WeakPolarHBondContact CA-O 3.32Å; F342-L354 HydrophobicContact CE2-CD2 3.72Å; F342-L354 HydrophobicContact CZ-CD2 3.83Å; G352-L354 PolarHBondContact O-N 2.04Å; G352-L354 VanDerWaalsContact O-N 3.1Å; L354-Q356 HydrophobicContact CB-CB 4.5Å; L354-Q356 PolarHBondContact O-N 2.95Å; L354-Q356 VanDerWaalsContact O-N 3.15Å
355C91.1Very high89.1Confident1 Ų172.4 Ų72.41%0.00739%0.392CS..SBendtrans55.327.6-174.6-50.10000114.1N332 C344 C346 T351 G352N332-C355 HydrophobicContact CB-CB 3.91Å; N332-C355 WeakPolarHBondContact CB-O 3.34Å; N332-C355 PolarHBondContact ND2-O 3.29Å; C344-C355 VanDerWaalsContact CB-SG 3.6Å; C346-C355 WeakPolarHBondContact CA-SG 3.47Å; C346-C355 HydrophobicContact CB-CB 3.79Å; C346-C355 WeakPolarHBondContact CB-SG 3.4Å; C346-C355 PolarHBondContact N-SG 3.11Å; C346-C355 WeakPolarHBondContact SG-CA 3.03Å; C346-C355 WeakPolarHBondContact SG-CB 3Å; C346-C355 CovalentContact SG-SG 2.04Å; C346-C355 PolarHBondContact SG-SG 3.21Å; T351-C355 CarbonylContact O-C 3.5Å; T351-C355 VanDerWaalsContact O-CA 3.31Å; T351-C355 WeakPolarHBondContact O-CA 3.34Å; G352-C355 PolarHBondContact O-N 3.18Å
356Q89.7Confident88.2Confident102 Ų10277.3 Ų77.348%0.47741%0.41SS..  trans-87.6-5.4-174.881.3-75.715.100113.7T351 L354T351-Q356 PolarHBondContact O-N 3.34Å; L354-Q356 HydrophobicContact CB-CB 4.5Å; L354-Q356 PolarHBondContact O-N 2.95Å; L354-Q356 VanDerWaalsContact O-N 3.15Å
357L90.9Very high87.9Confident91 Ų9176.7 Ų76.748%0.47640%0.404SS..EExtended strand (participates in β ladder)trans-109134.3179.3-56.3177.3000110.1Y350 T351Y350-L357 CarbonylContact C-O 3.36Å; Y350-L357 WeakPolarHBondContact CA-O 3.5Å; T351-L357 HydrophobicContact CG2-CB 3.81Å; T351-L357 PolarHBondContact N-O 2.88Å; T351-L357 WeakPolarHBondContact O-CB 3.48Å; T351-L357 PolarHBondContact O-N 2.81Å
358D92.4Very high87.7Confident49 Ų4972.4 Ų72.426%0.26239%0.388SS..EExtended strand (participates in β ladder)trans-74.5139.9170.6-175.642.4000110.5N360 N376 N378 G379D358-N360 PolarHBondContact O-N 3.35Å; D358-N376 PolarHBondContact OD2-ND2 2.81Å; D358-N378 WeakPolarHBondContact OD1-CA 3.29Å; D358-G379 PolarHBondContact OD1-N 3.21Å
359V90Very high87.4Confident45 Ų4565.3 Ų65.327%0.27336%0.359SS..  trans-88.7104.9176.8179.20000108.6G349 T351 E361 N376G349-V359 WeakPolarHBondContact O-CB 3.16Å; G349-V359 PolarHBondContact O-N 3.12Å; T351-V359 HydrophobicContact CG2-CG2 3.73Å; V359-E361 HydrophobicContact CG1-CG 4.2Å; V359-E361 PolarHBondContact O-N 2.83Å; V359-N376 PolarHBondContact O-OD1 2.87Å
360N90.5Very high87.1Confident66 Ų6667.5 Ų67.535%0.35337%0.369SS..  trans-70.888.6177.6-174.6-8.6000111.6D358 C362 L363 N376D358-N360 PolarHBondContact O-N 3.35Å; N360-C362 PolarHBondContact O-N 2.92Å; N360-C362 WeakPolarHBondContact OD1-CB 3.33Å; N360-C362 PolarHBondContact OD1-N 2.9Å; N360-L363 HydrophobicContact CB-CD1 4.1Å; N360-L363 HydrophobicContact CB-CG 4.24Å; N360-L363 WeakPolarHBondContact O-CB 3.36Å; N360-L363 PolarHBondContact O-N 3.21Å; N360-L363 VanDerWaalsContact O-N 3.09Å; N360-N376 WeakPolarHBondContact CA-OD1 3.28Å; N360-N376 WeakPolarHBondContact OD1-CB 3.26Å
361E90.9Very high86.3Confident24 Ų2473 Ų7311%0.11240%0.401CS..G310 helixtrans-68.8-16.9-176.3-59.1121.314500112.6V359 L363 L364 V367 N376 S380 Y381V359-E361 HydrophobicContact CG1-CG 4.2Å; V359-E361 PolarHBondContact O-N 2.83Å; E361-L363 PolarHBondContact O-N 3.21Å; E361-L364 HydrophobicContact CB-CD1 4.27Å; E361-L364 HydrophobicContact CG-CD1 4.36Å; E361-L364 WeakPolarHBondContact O-CB 3Å; E361-L364 PolarHBondContact O-N 2.6Å; E361-V367 HydrophobicContact CB-CG1 4.47Å; E361-V367 WeakPolarHBondContact O-CG2 3.07Å; E361-N376 PolarHBondContact N-OD1 2.94Å; E361-S380 WeakPolarHBondContact OE2-CA 3.21Å; E361-Y381 HydrophobicContact CB-CD1 3.62Å; E361-Y381 HydrophobicContact CB-CE1 4.4Å; E361-Y381 HydrophobicContact CB-CG 4.2Å; E361-Y381 HydrophobicContact CG-CD1 3.97Å; E361-Y381 WeakPolarHBondContact OE2-CD1 3.14Å; E361-Y381 PolarHBondContact OE2-N 3.25Å
362C89.5Confident86.1Confident41 Ų4170.2 Ų70.228%0.27738%0.384SS..G310 helixtrans-69.7-7.3172.1-56.80000113.9N360 C374 T375 N376N360-C362 PolarHBondContact O-N 2.92Å; N360-C362 WeakPolarHBondContact OD1-CB 3.33Å; N360-C362 PolarHBondContact OD1-N 2.9Å; C362-C374 WeakPolarHBondContact CA-SG 3.44Å; C362-C374 HydrophobicContact CB-CB 3.68Å; C362-C374 WeakPolarHBondContact CB-SG 3.38Å; C362-C374 WeakPolarHBondContact SG-CB 3.47Å; C362-C374 CovalentContact SG-SG 2.03Å; C362-C374 PolarHBondContact SG-SG 2.03Å; C362-T375 VanDerWaalsContact SG-C 3.51Å; C362-N376 PolarHBondContact SG-N 3.25Å; C362-N376 VanDerWaalsContact SG-N 3.37Å
363L86.9Confident86.1Confident138 Ų13877.2 Ų77.272%0.72341%0.405SS*.G310 helixtrans-90.9-3168.3-59.8178.1000112.9N360 E361N360-L363 HydrophobicContact CB-CD1 4.1Å; N360-L363 HydrophobicContact CB-CG 4.24Å; N360-L363 WeakPolarHBondContact O-CB 3.36Å; N360-L363 PolarHBondContact O-N 3.21Å; N360-L363 VanDerWaalsContact O-N 3.09Å; E361-L363 PolarHBondContact O-N 3.21Å
364L80.4Confident86.3Confident102 Ų10273.8 Ų73.853%0.53438%0.384SS..SBendtrans-93.8121.1174-55174.3000108.8E361 H366 V367E361-L364 HydrophobicContact CB-CD1 4.27Å; E361-L364 HydrophobicContact CG-CD1 4.36Å; E361-L364 WeakPolarHBondContact O-CB 3Å; E361-L364 PolarHBondContact O-N 2.6Å; L364-H366 PolarHBondContact O-N 3.19Å; L364-V367 HydrophobicContact CB-CG2 3.76Å
365N69.7Low86.4Confident144 Ų14473.1 Ų73.177%0.7738%0.383SS*.THydrogen-bonded Turntrans-56.7140179.5-79.5-4.1000111.5V367N365-V367 PolarHBondContact O-N 3.17Å
366H74.3Confident86.5Confident170 Ų17075.3 Ų75.379%0.78739%0.394SS*.THydrogen-bonded Turntrans68.216.2175.8-42.7-71.2000117L364 C368L364-H366 PolarHBondContact O-N 3.19Å; H366-C368 VanDerWaalsContact C-N 3.31Å; H366-C368 PolarHBondContact O-N 2.63Å
367V86.5Confident86.5Confident27 Ų2773.7 Ų73.716%0.16439%0.392CS..SBendtrans-63.9-35.4170.6168.20000112.6E361 L364 N365 Y381 T393E361-V367 HydrophobicContact CB-CG1 4.47Å; E361-V367 WeakPolarHBondContact O-CG2 3.07Å; L364-V367 HydrophobicContact CB-CG2 3.76Å; N365-V367 PolarHBondContact O-N 3.17Å; V367-Y381 HydrophobicContact CG1-CD1 3.81Å; V367-Y381 HydrophobicContact CG1-CD2 3.53Å; V367-Y381 HydrophobicContact CG1-CE1 3.73Å; V367-Y381 HydrophobicContact CG1-CE2 3.47Å; V367-Y381 VanDerWaalsContact CG1-CE2 3.47Å; V367-Y381 HydrophobicContact CG1-CG 3.72Å; V367-T393 VanDerWaalsContact O-CB 3.28Å; V367-T393 WeakPolarHBondContact O-CB 3.44Å; V367-T393 WeakPolarHBondContact O-CG2 3.3Å
368C88.4Confident86.6Confident20 Ų2074.9 Ų74.914%0.13540%0.398CS..SBendtrans-120.692.4170.4-54.30000109.7H366 A372 C374 C383H366-C368 VanDerWaalsContact C-N 3.31Å; H366-C368 PolarHBondContact O-N 2.63Å; C368-A372 HydrophobicContact CB-CB 4.08Å; C368-C374 HydrophobicContact CB-CB 4.34Å; C368-C374 WeakPolarHBondContact SG-CB 3.49Å; C368-C374 VanDerWaalsContact SG-SG 3.61Å; C368-C383 VanDerWaalsContact CA-SG 3.58Å; C368-C383 HydrophobicContact CB-CB 3.82Å; C368-C383 WeakPolarHBondContact CB-SG 3.46Å; C368-C383 VanDerWaalsContact SG-CA 3.6Å; C368-C383 WeakPolarHBondContact SG-CB 3.11Å; C368-C383 CovalentContact SG-SG 2.03Å; C368-C383 PolarHBondContact SG-SG 2.65Å
369P84.4Confident86.4Confident42 Ų4273.6 Ų73.627%0.27340%0.396SS..  trans-58179.3169.521.4-36000114.5N371 A372 T393 E395P369-N371 PolarHBondContact O-N 2.75Å; P369-N371 VanDerWaalsContact O-N 3.16Å; P369-A372 WeakPolarHBondContact O-CB 3.29Å; P369-A372 PolarHBondContact O-N 3.24Å; P369-T393 WeakPolarHBondContact CD-O 3.3Å; P369-T393 WeakPolarHBondContact CG-O 3.26Å; P369-E395 HydrophobicContact CG-CB 4.22Å
370N82.2Confident86.4Confident54 Ų5472.9 Ų72.929%0.28939%0.393SS..THydrogen-bonded Turntrans56.234.6171.8-57.4-36.8000114.3A372 N386 Y389 C394N370-A372 PolarHBondContact O-N 2.04Å; N370-A372 VanDerWaalsContact O-N 3.14Å; N370-N386 PolarHBondContact O-ND2 3.06Å; N370-Y389 HydrophobicContact CB-CD1 3.76Å; N370-Y389 HydrophobicContact CB-CD2 4.07Å; N370-Y389 HydrophobicContact CB-CE1 3.7Å; N370-Y389 HydrophobicContact CB-CE2 4.02Å; N370-Y389 HydrophobicContact CB-CG 3.93Å; N370-Y389 VanDerWaalsContact ND2-CD1 3.28Å; N370-Y389 WeakPolarHBondContact ND2-CD1 3.47Å; N370-Y389 VanDerWaalsContact ND2-CE1 3.31Å; N370-Y389 WeakPolarHBondContact ND2-CE1 3.03Å; N370-C394 PolarHBondContact ND2-O 3.17Å
371N78.8Confident86.4Confident152 Ų15271.9 Ų71.981%0.81339%0.385SS*.THydrogen-bonded Turntrans52.824.8-174.9-68.33.8000114.4P369 N386P369-N371 PolarHBondContact O-N 2.75Å; P369-N371 VanDerWaalsContact O-N 3.16Å; N371-N386 PolarHBondContact O-ND2 3.29Å
372A86.6Confident86.4Confident11 Ų1177.8 Ų77.89%0.09141%0.407CS..  trans-68144.7178.800000111.9C368 P369 N370 C374 A384 C394C368-A372 HydrophobicContact CB-CB 4.08Å; P369-A372 WeakPolarHBondContact O-CB 3.29Å; P369-A372 PolarHBondContact O-N 3.24Å; N370-A372 PolarHBondContact O-N 2.04Å; N370-A372 VanDerWaalsContact O-N 3.14Å; A372-C374 PolarHBondContact O-N 2.79Å; A372-A384 WeakPolarHBondContact CB-O 3.48Å; A372-C394 HydrophobicContact CB-CB 3.52Å; A372-C394 WeakPolarHBondContact CB-SG 3.23Å
373Y88.8Confident86.6Confident168 Ų16875.9 Ų75.966%0.65940%0.395SS*.EExtended strand (participates in β ladder)trans-83.8110.7-172.3-177.7-92.5000111.4A384Y373-A384 PolarHBondContact N-O 3.02Å; Y373-A384 PolarHBondContact O-N 2.95Å
374C91.7Very high86.8Confident30 Ų3071 Ų7120%0.20337%0.374CS..EExtended strand (participates in β ladder)trans-77.1129.2178.2-166.70000111.8C362 C368 A372C362-C374 WeakPolarHBondContact CA-SG 3.44Å; C362-C374 HydrophobicContact CB-CB 3.68Å; C362-C374 WeakPolarHBondContact CB-SG 3.38Å; C362-C374 WeakPolarHBondContact SG-CB 3.47Å; C362-C374 CovalentContact SG-SG 2.03Å; C362-C374 PolarHBondContact SG-SG 2.03Å; C368-C374 HydrophobicContact CB-CB 4.34Å; C368-C374 WeakPolarHBondContact SG-CB 3.49Å; C368-C374 VanDerWaalsContact SG-SG 3.61Å; A372-C374 PolarHBondContact O-N 2.79Å
375T91.5Very high87.2Confident59 Ų5968.4 Ų68.436%0.36236%0.364SS..EExtended strand (participates in β ladder)trans-117.9121.6168.4-54.40000109.6C362 Y381 Y382C362-T375 VanDerWaalsContact SG-C 3.51Å; T375-Y381 CarbonylContact O-C 3.4Å; T375-Y381 WeakPolarHBondContact O-CA 3.31Å; T375-Y382 PolarHBondContact N-O 3.45Å; T375-Y382 PolarHBondContact O-N 3.47Å
376N92.2Very high88Confident47 Ų4764.9 Ų64.925%0.25135%0.345SS..EExtended strand (participates in β ladder)trans-77.8139.4175-17159.3000110.8D358 V359 N360 E361 C362D358-N376 PolarHBondContact OD2-ND2 2.81Å; V359-N376 PolarHBondContact O-OD1 2.87Å; N360-N376 WeakPolarHBondContact CA-OD1 3.28Å; N360-N376 WeakPolarHBondContact OD1-CB 3.26Å; E361-N376 PolarHBondContact N-OD1 2.94Å; C362-N376 PolarHBondContact SG-N 3.25Å; C362-N376 VanDerWaalsContact SG-N 3.37Å
377T90.9Very high88.6Confident68 Ų6866 Ų6642%0.41735%0.35SS..EExtended strand (participates in β ladder)trans-137157.4174.686.30000109.9G379 S380T377-G379 PolarHBondContact O-N 3.5Å; T377-S380 CarbonylContact C-O 3.37Å; T377-S380 VanDerWaalsContact CA-O 3.28Å; T377-S380 WeakPolarHBondContact CA-O 3.29Å; T377-S380 VanDerWaalsContact CB-O 3.27Å; T377-S380 WeakPolarHBondContact CB-O 3.01Å; T377-S380 PolarHBondContact N-O 3.48Å; T377-S380 CarbonylContact O-C 3.59Å; T377-S380 PolarHBondContact O-N 2.03Å; T377-S380 PolarHBondContact OG1-O 2.91Å
378N91.5Very high88.6Confident116 Ų11665.1 Ų65.162%0.6235%0.347SS*.THydrogen-bonded Turntrans-63.5100.9-171.5178.680.6000112.3Y350 D358Y350-N378 PolarHBondContact OH-ND2 3.18Å; Y350-N378 PolarHBondContact OH-O 3.18Å; D358-N378 WeakPolarHBondContact OD1-CA 3.29Å
379G88.6Confident88.8Confident21 Ų2166.2 Ų66.222%0.21635%0.349CS..THydrogen-bonded Turntrans93.76.8-176.900000116.3D358 T377D358-G379 PolarHBondContact OD1-N 3.21Å; T377-G379 PolarHBondContact O-N 3.5Å
380S90.8Very high89Confident30 Ų3067.8 Ų67.821%0.2136%0.358CS..EExtended strand (participates in β ladder)trans-176.8148.7175.6177.30000112.2E361 T377 R392E361-S380 WeakPolarHBondContact OE2-CA 3.21Å; T377-S380 CarbonylContact C-O 3.37Å; T377-S380 VanDerWaalsContact CA-O 3.28Å; T377-S380 WeakPolarHBondContact CA-O 3.29Å; T377-S380 VanDerWaalsContact CB-O 3.27Å; T377-S380 WeakPolarHBondContact CB-O 3.01Å; T377-S380 PolarHBondContact N-O 3.48Å; T377-S380 CarbonylContact O-C 3.59Å; T377-S380 PolarHBondContact O-N 2.03Å; T377-S380 PolarHBondContact OG1-O 2.91Å; S380-R392 PolarHBondContact OG-NH2 3.12Å
381Y90.8Very high89.4Confident45 Ų4566.9 Ų66.918%0.17636%0.361CS..EExtended strand (participates in β ladder)trans-80.9167.6163.668-82.3000114.3E361 V367 T375 T393E361-Y381 HydrophobicContact CB-CD1 3.62Å; E361-Y381 HydrophobicContact CB-CE1 4.4Å; E361-Y381 HydrophobicContact CB-CG 4.2Å; E361-Y381 HydrophobicContact CG-CD1 3.97Å; E361-Y381 WeakPolarHBondContact OE2-CD1 3.14Å; E361-Y381 PolarHBondContact OE2-N 3.25Å; V367-Y381 HydrophobicContact CG1-CD1 3.81Å; V367-Y381 HydrophobicContact CG1-CD2 3.53Å; V367-Y381 HydrophobicContact CG1-CE1 3.73Å; V367-Y381 HydrophobicContact CG1-CE2 3.47Å; V367-Y381 VanDerWaalsContact CG1-CE2 3.47Å; V367-Y381 HydrophobicContact CG1-CG 3.72Å; T375-Y381 CarbonylContact O-C 3.4Å; T375-Y381 WeakPolarHBondContact O-CA 3.31Å; Y381-T393 HydrophobicContact CE2-CG2 3.94Å; Y381-T393 VanDerWaalsContact OH-CG2 3.27Å; Y381-T393 WeakPolarHBondContact OH-CG2 3.47Å
382Y90.6Very high89.8Confident148 Ų14867.2 Ų67.258%0.5835%0.351SS*.EExtended strand (participates in β ladder)trans-134132.3163.7167.5-99.3000110T375 A384T375-Y382 PolarHBondContact N-O 3.45Å; T375-Y382 PolarHBondContact O-N 3.47Å; Y382-A384 HydrophobicContact CE1-CB 3.89Å
383C92.6Very high89.8Confident2 Ų268.2 Ų68.21%0.01436%0.356CS..EExtended strand (participates in β ladder)trans-96.3123.2172.7-580000110.3C368 C394C368-C383 VanDerWaalsContact CA-SG 3.58Å; C368-C383 HydrophobicContact CB-CB 3.82Å; C368-C383 WeakPolarHBondContact CB-SG 3.46Å; C368-C383 VanDerWaalsContact SG-CA 3.6Å; C368-C383 WeakPolarHBondContact SG-CB 3.11Å; C368-C383 CovalentContact SG-SG 2.03Å; C368-C383 PolarHBondContact SG-SG 2.65Å; C383-C394 VanDerWaalsContact CB-SG 3.57Å
384A90.9Very high89.9Confident34 Ų3460.2 Ų60.228%0.28133%0.325SS..EExtended strand (participates in β ladder)trans-88.1107.216800000109.5A372 Y373 Y382A372-A384 WeakPolarHBondContact CB-O 3.48Å; Y373-A384 PolarHBondContact N-O 3.02Å; Y373-A384 PolarHBondContact O-N 2.95Å; Y382-A384 HydrophobicContact CE1-CB 3.89Å
385C89.8Confident89.8Confident48 Ų4863.3 Ų63.332%0.32434%0.336SS..PPolyproline II helixtrans-69145.5-176.4-50.60000112.4Y389 C394C385-Y389 WeakPolarHBondContact CB-O 3.03Å; C385-C394 WeakPolarHBondContact CA-SG 3.45Å; C385-C394 HydrophobicContact CB-CB 3.68Å; C385-C394 WeakPolarHBondContact CB-SG 3.23Å; C385-C394 PolarHBondContact N-SG 3.31Å; C385-C394 VanDerWaalsContact SG-CA 3.5Å; C385-C394 WeakPolarHBondContact SG-CB 3.35Å; C385-C394 CovalentContact SG-SG 2.04Å; C385-C394 PolarHBondContact SG-SG 2.03Å
386N87.2Confident89.7Confident71 Ų7163 Ų6338%0.3834%0.336SS..PPolyproline II helixtrans-72.9160.7167.2-66.5-44000110.1N370 N371 Y389N370-N386 PolarHBondContact O-ND2 3.06Å; N371-N386 PolarHBondContact O-ND2 3.29Å; N386-Y389 HydrophobicContact CB-CD2 4.42Å; N386-Y389 PolarHBondContact O-N 2.82Å; N386-Y389 VanDerWaalsContact O-N 3.16Å
387E85.6Confident89.7Confident192 Ų19263.5 Ų63.590%0.89734%0.339SS*.THydrogen-bonded Turntrans-56.8141.2170.8-61.9-178.1160.500109.7
388G87.3Confident89.6Confident10 Ų1062.7 Ų62.710%0.10333%0.334CS..THydrogen-bonded Turntrans88.3-7-170.200000115.8V398G388-V398 WeakPolarHBondContact O-CG2 3.18Å; G388-V398 PolarHBondContact O-N 3.01Å
389Y92Very high89.5Confident43 Ų4361.7 Ų61.717%0.16933%0.329CS..EExtended strand (participates in β ladder)trans-128.9151.3-176.3-63.5-81.9000114.8N370 C385 N386 S396 N417 G418N370-Y389 HydrophobicContact CB-CD1 3.76Å; N370-Y389 HydrophobicContact CB-CD2 4.07Å; N370-Y389 HydrophobicContact CB-CE1 3.7Å; N370-Y389 HydrophobicContact CB-CE2 4.02Å; N370-Y389 HydrophobicContact CB-CG 3.93Å; N370-Y389 VanDerWaalsContact ND2-CD1 3.28Å; N370-Y389 WeakPolarHBondContact ND2-CD1 3.47Å; N370-Y389 VanDerWaalsContact ND2-CE1 3.31Å; N370-Y389 WeakPolarHBondContact ND2-CE1 3.03Å; C385-Y389 WeakPolarHBondContact CB-O 3.03Å; N386-Y389 HydrophobicContact CB-CD2 4.42Å; N386-Y389 PolarHBondContact O-N 2.82Å; N386-Y389 VanDerWaalsContact O-N 3.16Å; Y389-S396 WeakPolarHBondContact CA-O 3.13Å; Y389-N417 PolarHBondContact OH-ND2 3.41Å; Y389-N417 PolarHBondContact OH-O 3.32Å; Y389-G418 VanDerWaalsContact CZ-CA 3.46Å; Y389-G418 WeakPolarHBondContact OH-CA 3.33Å
390T89.4Confident89.5Confident75 Ų7562.7 Ų62.746%0.4633%0.327SS..EExtended strand (participates in β ladder)trans-148.6179.2-179.2-166.80000112C394 E395 S396 V398T390-C394 CarbonylContact O-C 3.43Å; T390-C394 VanDerWaalsContact O-CA 3.31Å; T390-C394 WeakPolarHBondContact O-CA 3.34Å; T390-E395 PolarHBondContact O-N 2.94Å; T390-S396 PolarHBondContact N-O 3.31Å; T390-S396 WeakPolarHBondContact O-CB 3.41Å; T390-S396 PolarHBondContact O-N 2.03Å; T390-V398 HydrophobicContact CG2-CG2 3.94Å
391G89Confident89.5Confident35 Ų3562.3 Ų62.336%0.36133%0.325SS..SBendtrans99.8178-171.300000112.9E395G391-E395 VanDerWaalsContact C-OE2 3.26Å; G391-E395 VanDerWaalsContact CA-OE2 3.27Å; G391-E395 WeakPolarHBondContact CA-OE2 3.39Å
392R87.5Confident89.3Confident159 Ų15963.8 Ų63.860%0.635%0.346SS*.SBendtrans-78.4-31.1-177.6-179.7177175-168.5-1.7111.9S380 E395S380-R392 PolarHBondContact OG-NH2 3.12Å; R392-E395 PolarHBondContact N-OE2 3.39Å; R392-E395 VanDerWaalsContact N-OE2 3.11Å
393T88.3Confident88.8Confident31 Ų3161.5 Ų61.519%0.1934%0.344CS..SBendtrans-105.97.2176.949.50000112V367 P369 Y381 E395V367-T393 VanDerWaalsContact O-CB 3.28Å; V367-T393 WeakPolarHBondContact O-CB 3.44Å; V367-T393 WeakPolarHBondContact O-CG2 3.3Å; P369-T393 WeakPolarHBondContact CD-O 3.3Å; P369-T393 WeakPolarHBondContact CG-O 3.26Å; Y381-T393 HydrophobicContact CE2-CG2 3.94Å; Y381-T393 VanDerWaalsContact OH-CG2 3.27Å; Y381-T393 WeakPolarHBondContact OH-CG2 3.47Å; T393-E395 WeakPolarHBondContact CA-OE2 3.39Å; T393-E395 PolarHBondContact N-OE2 3.3Å; T393-E395 PolarHBondContact O-N 2.99Å; T393-E395 VanDerWaalsContact OG1-CD 3.24Å; T393-E395 PolarHBondContact OG1-OE2 2.92Å; T393-E395 VanDerWaalsContact OG1-OE2 3.05Å
394C90.3Very high87.9Confident0 Ų070 Ų700%038%0.38CS..SBendtrans64.530.8-175.6-48.20000112.9N370 A372 C383 C385 T390N370-C394 PolarHBondContact ND2-O 3.17Å; A372-C394 HydrophobicContact CB-CB 3.52Å; A372-C394 WeakPolarHBondContact CB-SG 3.23Å; C383-C394 VanDerWaalsContact CB-SG 3.57Å; C385-C394 WeakPolarHBondContact CA-SG 3.45Å; C385-C394 HydrophobicContact CB-CB 3.68Å; C385-C394 WeakPolarHBondContact CB-SG 3.23Å; C385-C394 PolarHBondContact N-SG 3.31Å; C385-C394 VanDerWaalsContact SG-CA 3.5Å; C385-C394 WeakPolarHBondContact SG-CB 3.35Å; C385-C394 CovalentContact SG-SG 2.04Å; C385-C394 PolarHBondContact SG-SG 2.03Å; T390-C394 CarbonylContact O-C 3.43Å; T390-C394 VanDerWaalsContact O-CA 3.31Å; T390-C394 WeakPolarHBondContact O-CA 3.34Å
395E89.5Confident87.4Confident95 Ų9571.7 Ų71.744%0.44439%0.39SS..  trans-81.2-17.6-174.571.6-79.4-160.100114.2P369 T390 G391 R392 T393P369-E395 HydrophobicContact CG-CB 4.22Å; T390-E395 PolarHBondContact O-N 2.94Å; G391-E395 VanDerWaalsContact C-OE2 3.26Å; G391-E395 VanDerWaalsContact CA-OE2 3.27Å; G391-E395 WeakPolarHBondContact CA-OE2 3.39Å; R392-E395 PolarHBondContact N-OE2 3.39Å; R392-E395 VanDerWaalsContact N-OE2 3.11Å; T393-E395 WeakPolarHBondContact CA-OE2 3.39Å; T393-E395 PolarHBondContact N-OE2 3.3Å; T393-E395 PolarHBondContact O-N 2.99Å; T393-E395 VanDerWaalsContact OG1-CD 3.24Å; T393-E395 PolarHBondContact OG1-OE2 2.92Å; T393-E395 VanDerWaalsContact OG1-OE2 3.05Å
396S89.9Confident87.2Confident52 Ų5271.1 Ų71.136%0.36438%0.384SS..EExtended strand (participates in β ladder)trans-104.1135.2-175.3-59.70000111.9Y389 T390Y389-S396 WeakPolarHBondContact CA-O 3.13Å; T390-S396 PolarHBondContact N-O 3.31Å; T390-S396 WeakPolarHBondContact O-CB 3.41Å; T390-S396 PolarHBondContact O-N 2.03Å
397D90.8Very high87.2Confident59 Ų5967.8 Ų67.832%0.31637%0.366SS..EExtended strand (participates in β ladder)trans-66.6151.2168.1-171.333.4000111.4N415 G418D397-N415 PolarHBondContact OD2-ND2 3.25Å; D397-G418 PolarHBondContact OD1-N 3.45Å
398V89.4Confident87.1Confident51 Ų5162 Ų6231%0.30934%0.341SS..  trans-101117.6173.5177.30000109.2G388 T390 E400 N415G388-V398 WeakPolarHBondContact O-CG2 3.18Å; G388-V398 PolarHBondContact O-N 3.01Å; T390-V398 HydrophobicContact CG2-CG2 3.94Å; V398-E400 VanDerWaalsContact C-N 3.34Å; V398-E400 HydrophobicContact CG1-CG 4.2Å; V398-E400 PolarHBondContact O-N 2.8Å; V398-N415 PolarHBondContact O-ND2 3.11Å; V398-N415 PolarHBondContact O-OD1 3Å
399D90Very high86.8Confident95 Ų9566.9 Ų66.951%0.50837%0.365SS..  trans-74.985.1172.8-176.23.4000110.6C401 A402 N415D399-C401 PolarHBondContact O-N 3.38Å; D399-C401 WeakPolarHBondContact OD1-CA 3.31Å; D399-C401 VanDerWaalsContact OD1-CB 3.32Å; D399-C401 WeakPolarHBondContact OD1-CB 3.21Å; D399-C401 PolarHBondContact OD1-N 3.43Å; D399-C401 VanDerWaalsContact OD1-N 3.08Å; D399-A402 HydrophobicContact CB-CB 4.43Å; D399-A402 VanDerWaalsContact O-CB 3.22Å; D399-A402 WeakPolarHBondContact O-CB 3.46Å; D399-A402 PolarHBondContact O-N 3.18Å; D399-A402 PolarHBondContact OD1-N 2.88Å; D399-N415 WeakPolarHBondContact CA-OD1 3.23Å; D399-N415 PolarHBondContact OD1-OD1 2.88Å
400E88.3Confident86.5Confident41 Ų4169.2 Ų69.219%0.19237%0.374CS..G310 helixtrans-65.2-26.9174.4-69.3121176.900111.8V398 A402 N403 I406 N415 S419 F420V398-E400 VanDerWaalsContact C-N 3.34Å; V398-E400 HydrophobicContact CG1-CG 4.2Å; V398-E400 PolarHBondContact O-N 2.8Å; E400-A402 PolarHBondContact O-N 2.91Å; E400-N403 PolarHBondContact O-N 2.67Å; E400-N403 VanDerWaalsContact O-N 3.11Å; E400-I406 HydrophobicContact CB-CD1 4.08Å; E400-N415 PolarHBondContact N-OD1 2.86Å; E400-S419 WeakPolarHBondContact OE2-CA 3.49Å; E400-F420 HydrophobicContact CB-CB 4.12Å; E400-F420 HydrophobicContact CB-CD1 3.56Å; E400-F420 HydrophobicContact CB-CE1 4.25Å; E400-F420 HydrophobicContact CB-CG 3.95Å; E400-F420 HydrophobicContact CG-CD1 3.9Å; E400-F420 HydrophobicContact CG-CE1 4.44Å; E400-F420 WeakPolarHBondContact OE2-CD1 3.48Å; E400-F420 PolarHBondContact OE2-N 2.91Å
401C89.7Confident86.2Confident23 Ų2366.4 Ų66.416%0.15536%0.359CS..G310 helixtrans-71.2-12175.8-63.70000114.4D399 N403 C413 Q414 N415D399-C401 PolarHBondContact O-N 3.38Å; D399-C401 WeakPolarHBondContact OD1-CA 3.31Å; D399-C401 VanDerWaalsContact OD1-CB 3.32Å; D399-C401 WeakPolarHBondContact OD1-CB 3.21Å; D399-C401 PolarHBondContact OD1-N 3.43Å; D399-C401 VanDerWaalsContact OD1-N 3.08Å; C401-N403 PolarHBondContact O-N 2.04Å; C401-C413 WeakPolarHBondContact CA-SG 3.5Å; C401-C413 HydrophobicContact CB-CB 3.67Å; C401-C413 WeakPolarHBondContact CB-SG 3.34Å; C401-C413 WeakPolarHBondContact SG-CB 3.47Å; C401-C413 CovalentContact SG-SG 2.03Å; C401-C413 PolarHBondContact SG-SG 3.43Å; C401-Q414 PolarHBondContact SG-N 2.92Å; C401-N415 PolarHBondContact N-OD1 3.12Å; C401-N415 PolarHBondContact SG-N 2.75Å
402A87.2Confident86.2Confident75 Ų7570.5 Ų70.562%0.6237%0.367SS*.G310 helixtrans-55.8-31.5165.200000111.6D399 E400 K404D399-A402 HydrophobicContact CB-CB 4.43Å; D399-A402 VanDerWaalsContact O-CB 3.22Å; D399-A402 WeakPolarHBondContact O-CB 3.46Å; D399-A402 PolarHBondContact O-N 3.18Å; D399-A402 PolarHBondContact OD1-N 2.88Å; E400-A402 PolarHBondContact O-N 2.91Å; A402-K404 PolarHBondContact O-N 3.41Å
403N81.1Confident86.4Confident100 Ų10064.3 Ų64.354%0.53535%0.348SS..SBendtrans-86.185.7169-175.34.9000111.4E400 C401 S405 I406E400-N403 PolarHBondContact O-N 2.67Å; E400-N403 VanDerWaalsContact O-N 3.11Å; C401-N403 PolarHBondContact O-N 2.04Å; N403-S405 PolarHBondContact O-N 2.91Å; N403-S405 PolarHBondContact OD1-N 3.47Å; N403-I406 WeakPolarHBondContact O-CB 3.02Å; N403-I406 WeakPolarHBondContact O-CG2 3.14Å; N403-I406 PolarHBondContact O-N 3.02Å
404K72.8Confident86.5Confident180 Ų18065.7 Ų65.778%0.78335%0.352SS*.G310 helixtrans-48-29.5-179.2-67.6180178.1176.60115.4A402 I406A402-K404 PolarHBondContact O-N 3.41Å; K404-I406 PolarHBondContact O-N 2.87Å
405S79.7Confident86.6Confident70 Ų7068 Ų6849%0.4936%0.364SS..G310 helixtrans-71.9-10.6-178.3-172.50000114.1N403 C407 N408N403-S405 PolarHBondContact O-N 2.91Å; N403-S405 PolarHBondContact OD1-N 3.47Å; S405-C407 VanDerWaalsContact C-N 3.28Å; S405-C407 PolarHBondContact O-N 2.98Å; S405-N408 PolarHBondContact O-N 2.95Å
406I86.7Confident86.4Confident36 Ų3666.3 Ų66.319%0.18536%0.361CS..G310 helixtrans-62.2-32.3-169-157.3164.9000113.5E400 N403 K404 N408 C413 F420 L432E400-I406 HydrophobicContact CB-CD1 4.08Å; N403-I406 WeakPolarHBondContact O-CB 3.02Å; N403-I406 WeakPolarHBondContact O-CG2 3.14Å; N403-I406 PolarHBondContact O-N 3.02Å; K404-I406 PolarHBondContact O-N 2.87Å; I406-N408 VanDerWaalsContact C-N 3.3Å; I406-N408 PolarHBondContact O-N 3.23Å; I406-C413 HydrophobicContact CG2-CB 4.15Å; I406-C413 VanDerWaalsContact CG2-SG 3.54Å; I406-F420 HydrophobicContact CD1-CD1 4.1Å; I406-F420 HydrophobicContact CD1-CD2 4.17Å; I406-F420 HydrophobicContact CD1-CE1 3.55Å; I406-F420 HydrophobicContact CD1-CE2 3.62Å; I406-F420 HydrophobicContact CD1-CG 4.39Å; I406-F420 HydrophobicContact CD1-CZ 3.29Å; I406-F420 HydrophobicContact CG1-CD2 4.48Å; I406-F420 HydrophobicContact CG1-CE1 4.38Å; I406-F420 HydrophobicContact CG1-CE2 3.68Å; I406-F420 HydrophobicContact CG1-CZ 3.62Å; I406-F420 HydrophobicContact CG2-CD2 4.25Å; I406-F420 HydrophobicContact CG2-CE2 4.1Å; I406-L432 HydrophobicContact CG1-CD2 4.39Å
407C86.8Confident86.4Confident1 Ų169.1 Ų69.11%0.00737%0.372CS..G310 helixtrans-90.724.2173.9-55.20000113.9S405 D409 R410 G411 C413 C422 L432S405-C407 VanDerWaalsContact C-N 3.28Å; S405-C407 PolarHBondContact O-N 2.98Å; C407-D409 PolarHBondContact O-N 2.82Å; C407-R410 PolarHBondContact O-N 3.31Å; C407-G411 WeakPolarHBondContact CB-O 3.47Å; C407-G411 PolarHBondContact O-N 3.01Å; C407-G411 VanDerWaalsContact O-N 3.12Å; C407-C413 VanDerWaalsContact SG-CA 3.55Å; C407-C413 VanDerWaalsContact SG-CB 3.57Å; C407-C422 WeakPolarHBondContact CA-SG 3.04Å; C407-C422 HydrophobicContact CB-CB 3.74Å; C407-C422 WeakPolarHBondContact CB-SG 3.32Å; C407-C422 VanDerWaalsContact SG-CA 3.56Å; C407-C422 WeakPolarHBondContact SG-CB 3.16Å; C407-C422 CovalentContact SG-SG 2.03Å; C407-C422 PolarHBondContact SG-SG 2.63Å; C407-L432 CarbonylContact C-O 3.53Å
408N82.8Confident86.1Confident71 Ų7167.1 Ų67.138%0.3837%0.365SS..THydrogen-bonded Turntrans51.630177.5-68.6-72.7000115.2S405 I406 R410 L432S405-N408 PolarHBondContact O-N 2.95Å; I406-N408 VanDerWaalsContact C-N 3.3Å; I406-N408 PolarHBondContact O-N 3.23Å; N408-R410 WeakPolarHBondContact O-CG 3.26Å; N408-R410 PolarHBondContact O-N 2.81Å; N408-L432 WeakPolarHBondContact ND2-CB 3.4Å; N408-L432 PolarHBondContact ND2-O 2.04Å
409D82.4Confident86Confident113 Ų11367.6 Ų67.660%0.60437%0.371SS*.THydrogen-bonded Turntrans53.89.3-168.7-63-43.5000115.5C407 R425C407-D409 PolarHBondContact O-N 2.82Å; D409-R425 PolarHBondContact O-NH1 3.48Å; D409-R425 PolarHBondContact O-NH2 2.98Å
410R84.2Confident86Confident92 Ų9265.6 Ų65.635%0.34736%0.358SS..THydrogen-bonded Turntrans-104.5-10.5-176.4-70160.9-172.2-165.35.5113.2C407 N408 R425 Y428 C433 E434C407-R410 PolarHBondContact O-N 3.31Å; N408-R410 WeakPolarHBondContact O-CG 3.26Å; N408-R410 PolarHBondContact O-N 2.81Å; R410-R425 VanDerWaalsContact O-CB 3.29Å; R410-R425 WeakPolarHBondContact O-CB 3.46Å; R410-R425 WeakPolarHBondContact O-CG 3.37Å; R410-R425 PolarHBondContact O-N 2.04Å; R410-Y428 HydrophobicContact CB-CD1 4.46Å; R410-Y428 HydrophobicContact CB-CD2 4.32Å; R410-Y428 HydrophobicContact CB-CG 4.19Å; R410-Y428 HydrophobicContact CG-CD1 4.27Å; R410-Y428 HydrophobicContact CG-CD2 4.37Å; R410-Y428 HydrophobicContact CG-CE1 4.18Å; R410-Y428 HydrophobicContact CG-CE2 4.27Å; R410-Y428 HydrophobicContact CG-CG 4.36Å; R410-C433 HydrophobicContact CB-CB 3.74Å; R410-C433 VanDerWaalsContact CD-O 3.23Å; R410-C433 WeakPolarHBondContact CD-O 3.02Å; R410-E434 PolarHBondContact NH1-O 3.15Å
411G84.5Confident86Confident15 Ų1569.2 Ų69.216%0.15537%0.37CS..EExtended strand (participates in β ladder)trans-136.7172.9170.200000112.4C407 E423C407-G411 WeakPolarHBondContact CB-O 3.47Å; C407-G411 PolarHBondContact O-N 3.01Å; C407-G411 VanDerWaalsContact O-N 3.12Å; G411-E423 CarbonylContact C-O 3.41Å; G411-E423 WeakPolarHBondContact CA-O 3.22Å
412K89.2Confident86Confident122 Ų12268.9 Ų68.953%0.5337%0.368SS..EExtended strand (participates in β ladder)trans-102122.7171.5171.4-176.1155.1-130.50108.5E423K412-E423 HydrophobicContact CB-CB 4.28Å; K412-E423 WeakPolarHBondContact CD-OE2 3.36Å; K412-E423 PolarHBondContact N-O 3.15Å; K412-E423 IonicContact NZ-OE2 3.91Å; K412-E423 PolarHBondContact NZ-OE2 3.24Å; K412-E423 WeakPolarHBondContact O-CB 3.06Å; K412-E423 PolarHBondContact O-N 2.9Å
413C91.3Very high86.1Confident28 Ų2869.9 Ų69.919%0.18936%0.36CS..EExtended strand (participates in β ladder)trans-72.8141.8176.7-163.40000110.8C401 I406 C407C401-C413 WeakPolarHBondContact CA-SG 3.5Å; C401-C413 HydrophobicContact CB-CB 3.67Å; C401-C413 WeakPolarHBondContact CB-SG 3.34Å; C401-C413 WeakPolarHBondContact SG-CB 3.47Å; C401-C413 CovalentContact SG-SG 2.03Å; C401-C413 PolarHBondContact SG-SG 3.43Å; I406-C413 HydrophobicContact CG2-CB 4.15Å; I406-C413 VanDerWaalsContact CG2-SG 3.54Å; C407-C413 VanDerWaalsContact SG-CA 3.55Å; C407-C413 VanDerWaalsContact SG-CB 3.57Å
414Q90.9Very high86.2Confident60 Ų6067.2 Ų67.228%0.2835%0.349SS..EExtended strand (participates in β ladder)trans-134.2125167-58.1-166.931.500109.4C401 F420 Y421 E423C401-Q414 PolarHBondContact SG-N 2.92Å; Q414-F420 WeakPolarHBondContact O-CA 3.33Å; Q414-Y421 HydrophobicContact CB-CD1 4.03Å; Q414-Y421 HydrophobicContact CB-CE1 3.54Å; Q414-Y421 HydrophobicContact CG-CE1 4.31Å; Q414-Y421 PolarHBondContact N-O 3.26Å; Q414-Y421 PolarHBondContact NE2-OH 2.76Å; Q414-Y421 PolarHBondContact O-N 3.4Å; Q414-Y421 PolarHBondContact OE1-OH 2.68Å; Q414-E423 PolarHBondContact NE2-OE2 2.9Å
415N90.8Very high86.8Confident49 Ų4966.4 Ų66.426%0.26234%0.341SS..EExtended strand (participates in β ladder)trans-79.4151.4-179.9-138.575.3000111.1D397 V398 D399 E400 C401D397-N415 PolarHBondContact OD2-ND2 3.25Å; V398-N415 PolarHBondContact O-ND2 3.11Å; V398-N415 PolarHBondContact O-OD1 3Å; D399-N415 WeakPolarHBondContact CA-OD1 3.23Å; D399-N415 PolarHBondContact OD1-OD1 2.88Å; E400-N415 PolarHBondContact N-OD1 2.86Å; C401-N415 PolarHBondContact N-OD1 3.12Å; C401-N415 PolarHBondContact SG-N 2.75Å
416T86.3Confident86.5Confident60 Ų6070.7 Ų70.737%0.36835%0.351SS..EExtended strand (participates in β ladder)trans-144.4156.3178.356.70000109G418 S419 Y421T416-G418 PolarHBondContact O-N 3.03Å; T416-S419 CarbonylContact C-O 3.55Å; T416-S419 WeakPolarHBondContact CA-O 3.41Å; T416-S419 PolarHBondContact N-O 3.08Å; T416-S419 CarbonylContact O-C 3.56Å; T416-S419 PolarHBondContact O-N 3.24Å; T416-S419 VanDerWaalsContact OG1-C 3.24Å; T416-S419 PolarHBondContact OG1-O 3.38Å; T416-Y421 HydrophobicContact CG2-CD1 4.1Å; T416-Y421 HydrophobicContact CG2-CE1 4.26Å
417N88.9Confident85.7Confident110 Ų11070.4 Ų70.459%0.58836%0.356SS*.THydrogen-bonded Turntrans-64.1104.5-173.5-177.792.8000112.1Y389Y389-N417 PolarHBondContact OH-ND2 3.41Å; Y389-N417 PolarHBondContact OH-O 3.32Å
418G84.2Confident85.1Confident18 Ų1874 Ų7419%0.18637%0.37CS..THydrogen-bonded Turntrans88.111.4-175.800000115.9Y389 D397 T416Y389-G418 VanDerWaalsContact CZ-CA 3.46Å; Y389-G418 WeakPolarHBondContact OH-CA 3.33Å; D397-G418 PolarHBondContact OD1-N 3.45Å; T416-G418 PolarHBondContact O-N 3.03Å
419S87.7Confident84.5Confident61 Ų6172.7 Ų72.743%0.42737%0.365SS..EExtended strand (participates in β ladder)trans-171.6178.8177.5-141.80000114E400 T416E400-S419 WeakPolarHBondContact OE2-CA 3.49Å; T416-S419 CarbonylContact C-O 3.55Å; T416-S419 WeakPolarHBondContact CA-O 3.41Å; T416-S419 PolarHBondContact N-O 3.08Å; T416-S419 CarbonylContact O-C 3.56Å; T416-S419 PolarHBondContact O-N 3.24Å; T416-S419 VanDerWaalsContact OG1-C 3.24Å; T416-S419 PolarHBondContact OG1-O 3.38Å
420F90.1Very high84Confident52 Ų5268.3 Ų68.323%0.22835%0.346CS..EExtended strand (participates in β ladder)trans-134.3163.6171.770.4-77000111.6E400 I406 Q414 L432E400-F420 HydrophobicContact CB-CB 4.12Å; E400-F420 HydrophobicContact CB-CD1 3.56Å; E400-F420 HydrophobicContact CB-CE1 4.25Å; E400-F420 HydrophobicContact CB-CG 3.95Å; E400-F420 HydrophobicContact CG-CD1 3.9Å; E400-F420 HydrophobicContact CG-CE1 4.44Å; E400-F420 WeakPolarHBondContact OE2-CD1 3.48Å; E400-F420 PolarHBondContact OE2-N 2.91Å; I406-F420 HydrophobicContact CD1-CD1 4.1Å; I406-F420 HydrophobicContact CD1-CD2 4.17Å; I406-F420 HydrophobicContact CD1-CE1 3.55Å; I406-F420 HydrophobicContact CD1-CE2 3.62Å; I406-F420 HydrophobicContact CD1-CG 4.39Å; I406-F420 HydrophobicContact CD1-CZ 3.29Å; I406-F420 HydrophobicContact CG1-CD2 4.48Å; I406-F420 HydrophobicContact CG1-CE1 4.38Å; I406-F420 HydrophobicContact CG1-CE2 3.68Å; I406-F420 HydrophobicContact CG1-CZ 3.62Å; I406-F420 HydrophobicContact CG2-CD2 4.25Å; I406-F420 HydrophobicContact CG2-CE2 4.1Å; Q414-F420 WeakPolarHBondContact O-CA 3.33Å; F420-L432 HydrophobicContact CE2-CD2 3.74Å; F420-L432 HydrophobicContact CZ-CD2 3.67Å
421Y89.1Confident83.8Confident117 Ų11769.5 Ų69.546%0.45936%0.364SS..EExtended strand (participates in β ladder)trans-135.5151.716778.1-80.9000112.8Q414 T416Q414-Y421 HydrophobicContact CB-CD1 4.03Å; Q414-Y421 HydrophobicContact CB-CE1 3.54Å; Q414-Y421 HydrophobicContact CG-CE1 4.31Å; Q414-Y421 PolarHBondContact N-O 3.26Å; Q414-Y421 PolarHBondContact NE2-OH 2.76Å; Q414-Y421 PolarHBondContact O-N 3.4Å; Q414-Y421 PolarHBondContact OE1-OH 2.68Å; T416-Y421 HydrophobicContact CG2-CD1 4.1Å; T416-Y421 HydrophobicContact CG2-CE1 4.26Å
422C89.8Confident83.8Confident17 Ų1771.7 Ų71.712%0.11537%0.372CS..EExtended strand (participates in β ladder)trans-104.4114.8179.2-68.30000111.5C407 C424 T431C407-C422 WeakPolarHBondContact CA-SG 3.04Å; C407-C422 HydrophobicContact CB-CB 3.74Å; C407-C422 WeakPolarHBondContact CB-SG 3.32Å; C407-C422 VanDerWaalsContact SG-CA 3.56Å; C407-C422 WeakPolarHBondContact SG-CB 3.16Å; C407-C422 CovalentContact SG-SG 2.03Å; C407-C422 PolarHBondContact SG-SG 2.63Å; C422-C424 PolarHBondContact O-N 2.96Å; C422-T431 WeakPolarHBondContact CB-O 3.12Å
423E87.8Confident83.6Confident96 Ų9665.9 Ų65.945%0.44935%0.346SS..EExtended strand (participates in β ladder)trans-78.791.7172.3-175.5-179.1-168.700109G411 K412 Q414G411-E423 CarbonylContact C-O 3.41Å; G411-E423 WeakPolarHBondContact CA-O 3.22Å; K412-E423 HydrophobicContact CB-CB 4.28Å; K412-E423 WeakPolarHBondContact CD-OE2 3.36Å; K412-E423 PolarHBondContact N-O 3.15Å; K412-E423 IonicContact NZ-OE2 3.91Å; K412-E423 PolarHBondContact NZ-OE2 3.24Å; K412-E423 WeakPolarHBondContact O-CB 3.06Å; K412-E423 PolarHBondContact O-N 2.9Å; Q414-E423 PolarHBondContact NE2-OE2 2.9Å
424C85Confident83.1Confident44 Ų4467.4 Ų67.430%0.29735%0.351SS..EExtended strand (participates in β ladder)trans-71.1143.7-171.2-57.90000114.4C422 Y428 C433C422-C424 PolarHBondContact O-N 2.96Å; C424-Y428 WeakPolarHBondContact CB-O 3.08Å; C424-C433 WeakPolarHBondContact CA-SG 3.28Å; C424-C433 HydrophobicContact CB-CB 3.86Å; C424-C433 WeakPolarHBondContact CB-SG 3.34Å; C424-C433 WeakPolarHBondContact SG-CA 3.44Å; C424-C433 WeakPolarHBondContact SG-CB 3.43Å; C424-C433 CovalentContact SG-SG 2.04Å; C424-C433 PolarHBondContact SG-SG 2.82Å
425R83.6Confident82Confident162 Ų16268.8 Ų68.861%0.61136%0.356SS*.PPolyproline II helixtrans-66.6150.7167.9-65173.1-168.8-178.48.8110D409 R410 G427 Y428D409-R425 PolarHBondContact O-NH1 3.48Å; D409-R425 PolarHBondContact O-NH2 2.98Å; R410-R425 VanDerWaalsContact O-CB 3.29Å; R410-R425 WeakPolarHBondContact O-CB 3.46Å; R410-R425 WeakPolarHBondContact O-CG 3.37Å; R410-R425 PolarHBondContact O-N 2.04Å; R425-G427 PolarHBondContact O-N 3.29Å; R425-Y428 PolarHBondContact O-N 3.24Å
426K73.8Confident80.8Confident161 Ų16167.9 Ų67.970%0.735%0.351SS*.THydrogen-bonded Turntrans-48.6136.7179-70.4-163.9173.8-164.40112.2Y428 D454K426-Y428 VanDerWaalsContact C-N 3.33Å; K426-D454 WeakPolarHBondContact CD-OD1 3.48Å; K426-D454 VanDerWaalsContact CE-OD1 3.24Å; K426-D454 WeakPolarHBondContact CE-OD1 3.48Å; K426-D454 IonicContact NZ-OD1 3.04Å; K426-D454 PolarHBondContact NZ-OD1 2.99Å; K426-D454 IonicContact NZ-OD2 2.76Å
427G69.8Low79.8Confident29 Ų2966 Ų6630%0.29934%0.34SS..THydrogen-bonded Turntrans82.11.4-17600000115R425 N436R425-G427 PolarHBondContact O-N 3.29Å; G427-N436 WeakPolarHBondContact O-CB 3.21Å
428Y75.4Confident78.5Confident78 Ų7865.8 Ų65.831%0.30635%0.347SS..  trans-117.3146.9172.7-68-79.7000112.7R410 C424 R425 K426 K435 N436R410-Y428 HydrophobicContact CB-CD1 4.46Å; R410-Y428 HydrophobicContact CB-CD2 4.32Å; R410-Y428 HydrophobicContact CB-CG 4.19Å; R410-Y428 HydrophobicContact CG-CD1 4.27Å; R410-Y428 HydrophobicContact CG-CD2 4.37Å; R410-Y428 HydrophobicContact CG-CE1 4.18Å; R410-Y428 HydrophobicContact CG-CE2 4.27Å; R410-Y428 HydrophobicContact CG-CG 4.36Å; C424-Y428 WeakPolarHBondContact CB-O 3.08Å; R425-Y428 PolarHBondContact O-N 3.24Å; K426-Y428 VanDerWaalsContact C-N 3.33Å; Y428-K435 CarbonylContact C-O 3.57Å; Y428-K435 VanDerWaalsContact CA-O 3.31Å; Y428-K435 WeakPolarHBondContact CA-O 3.38Å; Y428-N436 HydrophobicContact CD1-CB 4.1Å; Y428-N436 HydrophobicContact CE1-CB 4.14Å
429T69.1Low77.3Confident42 Ų4268.5 Ų68.526%0.25836%0.364SS..BIsolated β-bridgetrans-152177.5-177.2-172.50000110.5C433 E434 K435 L440 Y457T429-C433 CarbonylContact O-C 3.58Å; T429-C433 WeakPolarHBondContact O-CA 3.35Å; T429-E434 PolarHBondContact O-N 3.31Å; T429-K435 HydrophobicContact CG2-CB 3.75Å; T429-K435 PolarHBondContact N-O 2.8Å; T429-K435 WeakPolarHBondContact O-CB 3.21Å; T429-K435 PolarHBondContact O-N 2.94Å; T429-L440 HydrophobicContact CG2-CD1 4.45Å; T429-Y457 HydrophobicContact CG2-CD1 3.96Å; T429-Y457 HydrophobicContact CG2-CE1 4.09Å
430G72.8Confident75.7Confident21 Ų2166.3 Ų66.322%0.21635%0.347CS..SBendtrans87.2160.3-164.500000112.2L432 C433 E434G430-L432 PolarHBondContact O-N 3.3Å; G430-C433 PolarHBondContact O-N 3.02Å; G430-C433 VanDerWaalsContact O-N 3.11Å; G430-E434 VanDerWaalsContact C-OE2 3.27Å; G430-E434 WeakPolarHBondContact CA-OE1 3.49Å; G430-E434 WeakPolarHBondContact CA-OE2 3.41Å
431T80.5Confident73.9Confident117 Ų11768.6 Ų68.672%0.71838%0.375SS*.THydrogen-bonded Turntrans-66.1-21.4-172.246.20000113.3C422 E434C422-T431 WeakPolarHBondContact CB-O 3.12Å; T431-E434 PolarHBondContact N-OE2 2.87Å
432L84.5Confident72.7Confident61 Ų6166 Ų6632%0.31939%0.385SS..THydrogen-bonded Turntrans-115.116.9177.5-51.4179.3000111.6I406 C407 N408 F420 G430 E434I406-L432 HydrophobicContact CG1-CD2 4.39Å; C407-L432 CarbonylContact C-O 3.53Å; N408-L432 WeakPolarHBondContact ND2-CB 3.4Å; N408-L432 PolarHBondContact ND2-O 2.04Å; F420-L432 HydrophobicContact CE2-CD2 3.74Å; F420-L432 HydrophobicContact CZ-CD2 3.67Å; G430-L432 PolarHBondContact O-N 3.3Å; L432-E434 PolarHBondContact N-OE2 2.74Å; L432-E434 PolarHBondContact O-N 2.9Å
433C83.6Confident71.9Confident0 Ų067.1 Ų67.10%039%0.391CS..SBendtrans5732.8-174.4-48.80000113.8R410 C424 T429 G430R410-C433 HydrophobicContact CB-CB 3.74Å; R410-C433 VanDerWaalsContact CD-O 3.23Å; R410-C433 WeakPolarHBondContact CD-O 3.02Å; C424-C433 WeakPolarHBondContact CA-SG 3.28Å; C424-C433 HydrophobicContact CB-CB 3.86Å; C424-C433 WeakPolarHBondContact CB-SG 3.34Å; C424-C433 WeakPolarHBondContact SG-CA 3.44Å; C424-C433 WeakPolarHBondContact SG-CB 3.43Å; C424-C433 CovalentContact SG-SG 2.04Å; C424-C433 PolarHBondContact SG-SG 2.82Å; T429-C433 CarbonylContact O-C 3.58Å; T429-C433 WeakPolarHBondContact O-CA 3.35Å; G430-C433 PolarHBondContact O-N 3.02Å; G430-C433 VanDerWaalsContact O-N 3.11Å
434E81Confident71.3Confident61 Ų6162.8 Ų62.829%0.28537%0.371SS..  trans-81.9-22.1-170.574.9-65.7164.100114.1R410 T429 G430 T431 L432R410-E434 PolarHBondContact NH1-O 3.15Å; T429-E434 PolarHBondContact O-N 3.31Å; G430-E434 VanDerWaalsContact C-OE2 3.27Å; G430-E434 WeakPolarHBondContact CA-OE1 3.49Å; G430-E434 WeakPolarHBondContact CA-OE2 3.41Å; T431-E434 PolarHBondContact N-OE2 2.87Å; L432-E434 PolarHBondContact N-OE2 2.74Å; L432-E434 PolarHBondContact O-N 2.9Å
435K68.9Low70.7Confident88 Ų8861.7 Ų61.738%0.38337%0.367SS..BIsolated β-bridgetrans-107.3151.9-170.8-60.9168.6178.8124.90113.1Y428 T429 L440Y428-K435 CarbonylContact C-O 3.57Å; Y428-K435 VanDerWaalsContact CA-O 3.31Å; Y428-K435 WeakPolarHBondContact CA-O 3.38Å; T429-K435 HydrophobicContact CG2-CB 3.75Å; T429-K435 PolarHBondContact N-O 2.8Å; T429-K435 WeakPolarHBondContact O-CB 3.21Å; T429-K435 PolarHBondContact O-N 2.94Å; K435-L440 HydrophobicContact CB-CD1 4.05Å; K435-L440 HydrophobicContact CB-CD2 3.77Å; K435-L440 HydrophobicContact CB-CG 4.21Å; K435-L440 HydrophobicContact CD-CD2 4.03Å; K435-L440 HydrophobicContact CG-CD2 3.83Å
436N65.4Low70.6Confident31 Ų3159.2 Ų59.217%0.16637%0.372CS..  trans-155.4157.5171.164.7-4.8000111G427 Y428 S438 S439 L440G427-N436 WeakPolarHBondContact O-CB 3.21Å; Y428-N436 HydrophobicContact CD1-CB 4.1Å; Y428-N436 HydrophobicContact CE1-CB 4.14Å; N436-S438 PolarHBondContact ND2-OG 3.48Å; N436-S438 PolarHBondContact O-N 3.34Å; N436-S438 PolarHBondContact OD1-OG 3.3Å; N436-S439 PolarHBondContact N-OG 3.28Å; N436-S439 PolarHBondContact O-N 2.83Å; N436-S439 PolarHBondContact O-OG 3.32Å; N436-S439 WeakPolarHBondContact OD1-CB 3.02Å; N436-S439 PolarHBondContact OD1-N 2.94Å; N436-S439 VanDerWaalsContact OD1-N 3.14Å; N436-S439 PolarHBondContact OD1-OG 2.88Å; N436-L440 WeakPolarHBondContact O-CD1 3.05Å; N436-L440 WeakPolarHBondContact O-CG 3.33Å; N436-L440 PolarHBondContact O-N 2.98Å
437C64.2Low70.9Confident19 Ų1954 Ų5413%0.12835%0.35CS..THydrogen-bonded Turntrans-53.8-30-173.8-95.20000114.8S439 L440 C450 D452 Y457C437-S439 PolarHBondContact O-N 3.32Å; C437-L440 PolarHBondContact O-N 2.76Å; C437-C450 WeakPolarHBondContact CA-SG 3.43Å; C437-C450 HydrophobicContact CB-CB 3.93Å; C437-C450 WeakPolarHBondContact CB-SG 3Å; C437-C450 WeakPolarHBondContact SG-CB 3.3Å; C437-C450 CovalentContact SG-SG 2.05Å; C437-C450 PolarHBondContact SG-SG 3.14Å; C437-D452 WeakPolarHBondContact CB-OD2 3.4Å; C437-D452 PolarHBondContact SG-N 3.08Å; C437-Y457 VanDerWaalsContact SG-CB 3.52Å
438S61.6Low71.4Confident106 Ų10653.6 Ų53.674%0.74135%0.346SS*.THydrogen-bonded Turntrans-74.2-18.517953.50000115.1N436N436-S438 PolarHBondContact ND2-OG 3.48Å; N436-S438 PolarHBondContact O-N 3.34Å; N436-S438 PolarHBondContact OD1-OG 3.3Å
439S59.9Low71.7Confident76 Ų7656.9 Ų56.953%0.53136%0.362SS..THydrogen-bonded Turntrans-96.1-11.7170.1550000113.5N436 C437 A441N436-S439 PolarHBondContact N-OG 3.28Å; N436-S439 PolarHBondContact O-N 2.83Å; N436-S439 PolarHBondContact O-OG 3.32Å; N436-S439 WeakPolarHBondContact OD1-CB 3.02Å; N436-S439 PolarHBondContact OD1-N 2.94Å; N436-S439 VanDerWaalsContact OD1-N 3.14Å; N436-S439 PolarHBondContact OD1-OG 2.88Å; C437-S439 PolarHBondContact O-N 3.32Å; S439-A441 PolarHBondContact O-N 2.04Å
440L54.1Low72.2Confident15 Ų1556.3 Ų56.38%0.07936%0.359CS..  trans-99.533.5-169.9-62.9171.8000114.2T429 K435 N436 C437 G442 V443 Y457T429-L440 HydrophobicContact CG2-CD1 4.45Å; K435-L440 HydrophobicContact CB-CD1 4.05Å; K435-L440 HydrophobicContact CB-CD2 3.77Å; K435-L440 HydrophobicContact CB-CG 4.21Å; K435-L440 HydrophobicContact CD-CD2 4.03Å; K435-L440 HydrophobicContact CG-CD2 3.83Å; N436-L440 WeakPolarHBondContact O-CD1 3.05Å; N436-L440 WeakPolarHBondContact O-CG 3.33Å; N436-L440 PolarHBondContact O-N 2.98Å; C437-L440 PolarHBondContact O-N 2.76Å; L440-G442 PolarHBondContact O-N 2.85Å; L440-V443 HydrophobicContact CB-CB 4.02Å; L440-V443 HydrophobicContact CB-CG2 3.7Å; L440-V443 HydrophobicContact CD1-CG2 4.47Å; L440-V443 HydrophobicContact CD2-CG2 3.46Å; L440-V443 VanDerWaalsContact CD2-CG2 3.46Å; L440-V443 HydrophobicContact CG-CG2 4.02Å; L440-V443 PolarHBondContact O-N 3.49Å; L440-Y457 HydrophobicContact CD1-CD1 4.12Å; L440-Y457 HydrophobicContact CD1-CE1 4.3Å
441A53Low72.5Confident99 Ų9959.2 Ų59.282%0.81837%0.37SS*.THydrogen-bonded Turntrans-60.5-8.8-178.400000115.5S439S439-A441 PolarHBondContact O-N 2.04Å
442G63Low72Confident64 Ų6457.8 Ų57.866%0.6636%0.358SS*.THydrogen-bonded Turntrans-107.7-5.5171.800000115.6L440 G445L440-G442 PolarHBondContact O-N 2.85Å; G442-G445 PolarHBondContact O-N 3.11Å
443V72.2Confident71.1Confident39 Ų3957.8 Ų57.824%0.23636%0.36CS..THydrogen-bonded Turntrans-76.1-39.4-173.4173.30000112.3L440 G445 Y457 S469L440-V443 HydrophobicContact CB-CB 4.02Å; L440-V443 HydrophobicContact CB-CG2 3.7Å; L440-V443 HydrophobicContact CD1-CG2 4.47Å; L440-V443 HydrophobicContact CD2-CG2 3.46Å; L440-V443 VanDerWaalsContact CD2-CG2 3.46Å; L440-V443 HydrophobicContact CG-CG2 4.02Å; L440-V443 PolarHBondContact O-N 3.49Å; V443-G445 PolarHBondContact O-N 3.5Å; V443-G445 VanDerWaalsContact O-N 3.12Å; V443-Y457 HydrophobicContact CG1-CD2 4.45Å; V443-Y457 HydrophobicContact CG1-CE2 3.51Å; V443-S469 WeakPolarHBondContact O-CA 3.44Å; V443-S469 WeakPolarHBondContact O-CB 3.13Å; V443-S469 PolarHBondContact O-OG 3.17Å
444C75Confident70.1Confident5 Ų562.8 Ų62.83%0.03439%0.387CS..THydrogen-bonded Turntrans-80.719.2174.5-56.70000113.2G448 C450 C459 S469C444-G448 VanDerWaalsContact CB-C 3.48Å; C444-G448 WeakPolarHBondContact O-CA 3.43Å; C444-G448 PolarHBondContact O-N 3.08Å; C444-C450 VanDerWaalsContact SG-CA 3.56Å; C444-C459 WeakPolarHBondContact CA-SG 3.4Å; C444-C459 HydrophobicContact CB-CB 3.59Å; C444-C459 WeakPolarHBondContact CB-SG 3.42Å; C444-C459 WeakPolarHBondContact SG-CA 3.38Å; C444-C459 WeakPolarHBondContact SG-CB 3.02Å; C444-C459 CovalentContact SG-SG 2.04Å; C444-C459 PolarHBondContact SG-SG 3.07Å; C444-S469 CarbonylContact C-O 3.52Å; C444-S469 VanDerWaalsContact O-O 3.1Å
445G74.1Confident69.1Low21 Ų2168.3 Ų68.322%0.21641%0.406CS..THydrogen-bonded Turntrans59-170.8-175.700000113.5G442 V443 H447 S469G442-G445 PolarHBondContact O-N 3.11Å; V443-G445 PolarHBondContact O-N 3.5Å; V443-G445 VanDerWaalsContact O-N 3.12Å; G445-H447 PolarHBondContact O-N 3.5Å; G445-S469 PolarHBondContact N-O 2.9Å; G445-S469 VanDerWaalsContact N-O 3.11Å
446P79.9Confident69Low111 Ų11164.9 Ų64.972%0.72140%0.397SS*.THydrogen-bonded Turntrans-74.4-11.6171.529.3-32000113.1
447H80.4Confident69.2Low51 Ų5167.5 Ų67.524%0.23641%0.405CS..THydrogen-bonded Turntrans-1108.7-172.9-62.1-61.4000114.4G445 C461 Q462 Y465 C470G445-H447 PolarHBondContact O-N 3.5Å; H447-C461 CarbonylContact O-C 3.3Å; H447-Q462 PolarHBondContact ND1-OE1 3.04Å; H447-Q462 WeakPolarHBondContact O-CB 3.03Å; H447-Q462 VanDerWaalsContact O-CG 3.29Å; H447-Q462 WeakPolarHBondContact O-CG 3.05Å; H447-Q462 PolarHBondContact O-N 3.19Å; H447-Y465 HydrophobicContact CB-CD1 3.97Å; H447-Y465 HydrophobicContact CB-CD2 3.68Å; H447-Y465 HydrophobicContact CB-CE1 4.4Å; H447-Y465 HydrophobicContact CB-CE2 4.13Å; H447-Y465 HydrophobicContact CB-CG 3.59Å; H447-Y465 AromaticContact CD2-CD1 3.64Å; H447-Y465 AromaticContact CD2-CE1 3.3Å; H447-Y465 WeakPolarHBondContact CD2-CE1 3.42Å; H447-Y465 AromaticContact CD2-CE2 3.95Å; H447-Y465 AromaticContact CD2-CZ 3.47Å; H447-Y465 VanDerWaalsContact CD2-CZ 3.47Å; H447-Y465 AromaticContact CE1-CE2 3.77Å; H447-Y465 AromaticContact CE1-CZ 3.51Å; H447-Y465 PolarHBondContact CE1-OH 2.95Å; H447-Y465 AromaticContact CG-CD1 3.81Å; H447-Y465 AromaticContact CG-CD2 3.65Å; H447-Y465 AromaticContact CG-CE1 3.73Å; H447-Y465 AromaticContact CG-CE2 3.57Å; H447-Y465 AromaticContact CG-CG 3.77Å; H447-Y465 AromaticContact CG-CZ 3.61Å; H447-Y465 AromaticContact ND1-CD2 3.9Å; H447-Y465 AromaticContact ND1-CE2 3.44Å; H447-Y465 WeakPolarHBondContact ND1-CE2 3.46Å; H447-Y465 AromaticContact ND1-CZ 3.63Å; H447-Y465 AromaticContact NE2-CE1 3.64Å; H447-Y465 AromaticContact NE2-CZ 3.45Å; H447-Y465 PolarHBondContact NE2-OH 3.31Å; H447-C470 HydrophobicContact CB-CB 4.35Å
448G80.2Confident69.8Low21 Ų2170.2 Ų70.222%0.21642%0.421CS..EExtended strand (participates in β ladder)trans-136.2159.8-177.700000114.3C444 V460 C470C444-G448 VanDerWaalsContact CB-C 3.48Å; C444-G448 WeakPolarHBondContact O-CA 3.43Å; C444-G448 PolarHBondContact O-N 3.08Å; G448-V460 CarbonylContact C-O 3.01Å; G448-V460 WeakPolarHBondContact CA-O 3.04Å; G448-C470 VanDerWaalsContact CA-SG 3.53Å
449K82.3Confident70.9Confident147 Ų14766.1 Ų66.164%0.63939%0.391SS*.EExtended strand (participates in β ladder)trans-121.1125.4179.3-171.7179.3179-1750111V460K449-V460 PolarHBondContact N-O 2.9Å; K449-V460 PolarHBondContact O-N 3.17Å
450C79.5Confident72.1Confident30 Ų3066.2 Ų66.220%0.20339%0.389CS..EExtended strand (participates in β ladder)trans-72.2124.1177.1-156.50000110.5C437 C444C437-C450 WeakPolarHBondContact CA-SG 3.43Å; C437-C450 HydrophobicContact CB-CB 3.93Å; C437-C450 WeakPolarHBondContact CB-SG 3Å; C437-C450 WeakPolarHBondContact SG-CB 3.3Å; C437-C450 CovalentContact SG-SG 2.05Å; C437-C450 PolarHBondContact SG-SG 3.14Å; C444-C450 VanDerWaalsContact SG-CA 3.56Å
451N78.7Confident73.5Confident82 Ų8267.6 Ų67.644%0.43940%0.399SS..EExtended strand (participates in β ladder)trans-115.3129162.2-83.7-2.8000108.3Y457 V458N451-Y457 CarbonylContact O-C 3.24Å; N451-Y457 WeakPolarHBondContact O-CA 3.37Å; N451-V458 HydrophobicContact CB-CG1 4.06Å; N451-V458 PolarHBondContact N-O 3.32Å; N451-V458 PolarHBondContact O-N 2.91Å
452D70Confident74.9Confident87 Ų8767.9 Ų67.947%0.46538%0.383SS..EExtended strand (participates in β ladder)trans-68.6149.8167.3-80-46.4000110.3C437C437-D452 WeakPolarHBondContact CB-OD2 3.4Å; C437-D452 PolarHBondContact SG-N 3.08Å
453T66.2Low75.7Confident60 Ų6070.4 Ų70.437%0.36839%0.391SS..EExtended strand (participates in β ladder)trans-140.1166.917868.50000109Y455 G456 V458T453-Y455 PolarHBondContact O-N 2.96Å; T453-Y455 PolarHBondContact OG1-N 2.93Å; T453-G456 CarbonylContact C-O 3.34Å; T453-G456 WeakPolarHBondContact CA-O 3.02Å; T453-G456 PolarHBondContact N-O 2.77Å; T453-G456 PolarHBondContact O-N 3.07Å; T453-G456 PolarHBondContact OG1-N 2.05Å; T453-G456 PolarHBondContact OG1-O 2.91Å; T453-V458 HydrophobicContact CG2-CB 4.3Å; T453-V458 HydrophobicContact CG2-CG1 3.87Å
454D62.2Low75.7Confident105 Ų10569.2 Ų69.256%0.56139%0.386SS*.THydrogen-bonded Turntrans-63.8-11.5177.5-80.4-46.4000114.6K426K426-D454 WeakPolarHBondContact CD-OD1 3.48Å; K426-D454 VanDerWaalsContact CE-OD1 3.24Å; K426-D454 WeakPolarHBondContact CE-OD1 3.48Å; K426-D454 IonicContact NZ-OD1 3.04Å; K426-D454 PolarHBondContact NZ-OD1 2.99Å; K426-D454 IonicContact NZ-OD2 2.76Å
455Y59.7Low75.9Confident177 Ų17771.5 Ų71.569%0.69440%0.395SS*.THydrogen-bonded Turntrans-118.711.5-175.9-54.7-75.3000113.6T453 V772T453-Y455 PolarHBondContact O-N 2.96Å; T453-Y455 PolarHBondContact OG1-N 2.93Å; Y455-V772 HydrophobicContact CE2-CG1 3.74Å; Y455-V772 HydrophobicContact CE2-CG2 4.19Å; Y455-V772 WeakPolarHBondContact OH-CG1 3.47Å
456G66.9Low76.1Confident17 Ų1773.8 Ų73.818%0.17541%0.405CS..EExtended strand (participates in β ladder)trans130.5-142.5-175.400000111.4T453T453-G456 CarbonylContact C-O 3.34Å; T453-G456 WeakPolarHBondContact CA-O 3.02Å; T453-G456 PolarHBondContact N-O 2.77Å; T453-G456 PolarHBondContact O-N 3.07Å; T453-G456 PolarHBondContact OG1-N 2.05Å; T453-G456 PolarHBondContact OG1-O 2.91Å
457Y70.4Confident75.9Confident86 Ų8669.9 Ų69.934%0.33738%0.384SS..EExtended strand (participates in β ladder)trans-115158.3174.464-79.6000111.1T429 C437 L440 V443 N451T429-Y457 HydrophobicContact CG2-CD1 3.96Å; T429-Y457 HydrophobicContact CG2-CE1 4.09Å; C437-Y457 VanDerWaalsContact SG-CB 3.52Å; L440-Y457 HydrophobicContact CD1-CD1 4.12Å; L440-Y457 HydrophobicContact CD1-CE1 4.3Å; V443-Y457 HydrophobicContact CG1-CD2 4.45Å; V443-Y457 HydrophobicContact CG1-CE2 3.51Å; N451-Y457 CarbonylContact O-C 3.24Å; N451-Y457 WeakPolarHBondContact O-CA 3.37Å
458V77.5Confident75.8Confident76 Ų7671.7 Ų71.746%0.46140%0.403SS..EExtended strand (participates in β ladder)trans-127.5138.5167.271.10000110N451 T453N451-V458 HydrophobicContact CB-CG1 4.06Å; N451-V458 PolarHBondContact N-O 3.32Å; N451-V458 PolarHBondContact O-N 2.91Å; T453-V458 HydrophobicContact CG2-CB 4.3Å; T453-V458 HydrophobicContact CG2-CG1 3.87Å
459C83.7Confident75.7Confident19 Ų1972.3 Ų72.313%0.12840%0.404CS..EExtended strand (participates in β ladder)trans-94.6116.3177-68.20000110.6C444 S468C444-C459 WeakPolarHBondContact CA-SG 3.4Å; C444-C459 HydrophobicContact CB-CB 3.59Å; C444-C459 WeakPolarHBondContact CB-SG 3.42Å; C444-C459 WeakPolarHBondContact SG-CA 3.38Å; C444-C459 WeakPolarHBondContact SG-CB 3.02Å; C444-C459 CovalentContact SG-SG 2.04Å; C444-C459 PolarHBondContact SG-SG 3.07Å; C459-S468 WeakPolarHBondContact CB-O 3.04Å; C459-S468 PolarHBondContact SG-O 2.91Å
460V85Confident75.8Confident79 Ų7965.3 Ų65.348%0.47937%0.373SS..EExtended strand (participates in β ladder)trans-89.9106.4175.9-176.40000108.9G448 K449G448-V460 CarbonylContact C-O 3.01Å; G448-V460 WeakPolarHBondContact CA-O 3.04Å; K449-V460 PolarHBondContact N-O 2.9Å; K449-V460 PolarHBondContact O-N 3.17Å
461C83.7Confident75.8Confident44 Ų4469 Ų6930%0.29739%0.387SS..EExtended strand (participates in β ladder)trans-79.3148.3-174.9-51.80000113.7H447 Y465 C470H447-C461 CarbonylContact O-C 3.3Å; C461-Y465 WeakPolarHBondContact CB-O 3.28Å; C461-C470 WeakPolarHBondContact CA-SG 3.43Å; C461-C470 HydrophobicContact CB-CB 3.74Å; C461-C470 WeakPolarHBondContact CB-SG 3.42Å; C461-C470 WeakPolarHBondContact SG-CA 3.06Å; C461-C470 WeakPolarHBondContact SG-CB 3.35Å; C461-C470 CovalentContact SG-SG 2.04Å; C461-C470 PolarHBondContact SG-SG 2.56Å
462Q83.3Confident75.7Confident104 Ų10469.2 Ų69.249%0.48639%0.388SS..PPolyproline II helixtrans-65.1149.2165.7-70166.313.300110.1H447 G464 Y465H447-Q462 PolarHBondContact ND1-OE1 3.04Å; H447-Q462 WeakPolarHBondContact O-CB 3.03Å; H447-Q462 VanDerWaalsContact O-CG 3.29Å; H447-Q462 WeakPolarHBondContact O-CG 3.05Å; H447-Q462 PolarHBondContact O-N 3.19Å; Q462-G464 PolarHBondContact O-N 3.45Å; Q462-Y465 HydrophobicContact CB-CD2 4.25Å; Q462-Y465 PolarHBondContact O-N 2.84Å
463S79.3Confident75.8Confident118 Ų11868.6 Ų68.683%0.82539%0.385SS*.THydrogen-bonded Turntrans-56.3132.4174.2-550000110.8
464G71.4Confident75.9Confident13 Ų1368.1 Ų68.113%0.13438%0.381CS..THydrogen-bonded Turntrans100.5-14-171.500000114.3Q462 V474Q462-G464 PolarHBondContact O-N 3.45Å; G464-V474 WeakPolarHBondContact O-CB 3.49Å; G464-V474 WeakPolarHBondContact O-CG2 3.24Å; G464-V474 PolarHBondContact O-N 3.26Å
465Y79.6Confident76.4Confident53 Ų5366.7 Ų66.721%0.20837%0.374CS..EExtended strand (participates in β ladder)trans-120.6150.1-177.6-62-86.9000113.3H447 C461 Q462 I472H447-Y465 HydrophobicContact CB-CD1 3.97Å; H447-Y465 HydrophobicContact CB-CD2 3.68Å; H447-Y465 HydrophobicContact CB-CE1 4.4Å; H447-Y465 HydrophobicContact CB-CE2 4.13Å; H447-Y465 HydrophobicContact CB-CG 3.59Å; H447-Y465 AromaticContact CD2-CD1 3.64Å; H447-Y465 AromaticContact CD2-CE1 3.3Å; H447-Y465 WeakPolarHBondContact CD2-CE1 3.42Å; H447-Y465 AromaticContact CD2-CE2 3.95Å; H447-Y465 AromaticContact CD2-CZ 3.47Å; H447-Y465 VanDerWaalsContact CD2-CZ 3.47Å; H447-Y465 AromaticContact CE1-CE2 3.77Å; H447-Y465 AromaticContact CE1-CZ 3.51Å; H447-Y465 PolarHBondContact CE1-OH 2.95Å; H447-Y465 AromaticContact CG-CD1 3.81Å; H447-Y465 AromaticContact CG-CD2 3.65Å; H447-Y465 AromaticContact CG-CE1 3.73Å; H447-Y465 AromaticContact CG-CE2 3.57Å; H447-Y465 AromaticContact CG-CG 3.77Å; H447-Y465 AromaticContact CG-CZ 3.61Å; H447-Y465 AromaticContact ND1-CD2 3.9Å; H447-Y465 AromaticContact ND1-CE2 3.44Å; H447-Y465 WeakPolarHBondContact ND1-CE2 3.46Å; H447-Y465 AromaticContact ND1-CZ 3.63Å; H447-Y465 AromaticContact NE2-CE1 3.64Å; H447-Y465 AromaticContact NE2-CZ 3.45Å; H447-Y465 PolarHBondContact NE2-OH 3.31Å; C461-Y465 WeakPolarHBondContact CB-O 3.28Å; Q462-Y465 HydrophobicContact CB-CD2 4.25Å; Q462-Y465 PolarHBondContact O-N 2.84Å; Y465-I472 CarbonylContact C-O 3.58Å; Y465-I472 WeakPolarHBondContact CA-O 3.47Å
466T77.7Confident77.2Confident70 Ų7061.2 Ų61.243%0.42936%0.355SS..EExtended strand (participates in β ladder)trans-147.7-175.3178.2-167.90000110.3C470 E471 I472 V474T466-C470 CarbonylContact O-C 3.39Å; T466-C470 WeakPolarHBondContact O-CA 3.07Å; T466-E471 PolarHBondContact O-N 2.88Å; T466-I472 HydrophobicContact CG2-CB 3.82Å; T466-I472 HydrophobicContact CG2-CG2 3.97Å; T466-I472 PolarHBondContact N-O 2.04Å; T466-I472 WeakPolarHBondContact O-CB 3.45Å; T466-I472 PolarHBondContact O-N 3.21Å; T466-V474 HydrophobicContact CG2-CG2 3.81Å
467G75.4Confident78Confident28 Ų2861.6 Ų61.629%0.28935%0.354SS..SBendtrans93.5167.2-17100000112.5S469 C470 E471G467-S469 PolarHBondContact O-N 2.83Å; G467-C470 PolarHBondContact O-N 2.98Å; G467-E471 VanDerWaalsContact CA-OE2 3.23Å; G467-E471 WeakPolarHBondContact CA-OE2 3.46Å
468S78.6Confident78.5Confident90 Ų9064.3 Ų64.363%0.62937%0.374SS*.THydrogen-bonded Turntrans-68-23.5-17565.80000113.3C459 E471C459-S468 WeakPolarHBondContact CB-O 3.04Å; C459-S468 PolarHBondContact SG-O 2.91Å; S468-E471 PolarHBondContact N-OE1 3.05Å; S468-E471 PolarHBondContact N-OE2 2.78Å
469S79.9Confident78.5Confident33 Ų3370.3 Ų70.323%0.23139%0.393CS..THydrogen-bonded Turntrans-12015.9-174.5-58.10000111V443 C444 G445 G467 E471V443-S469 WeakPolarHBondContact O-CA 3.44Å; V443-S469 WeakPolarHBondContact O-CB 3.13Å; V443-S469 PolarHBondContact O-OG 3.17Å; C444-S469 CarbonylContact C-O 3.52Å; C444-S469 VanDerWaalsContact O-O 3.1Å; G445-S469 PolarHBondContact N-O 2.9Å; G445-S469 VanDerWaalsContact N-O 3.11Å; G467-S469 PolarHBondContact O-N 2.83Å; S469-E471 VanDerWaalsContact CA-OE2 3.23Å; S469-E471 WeakPolarHBondContact CA-OE2 3.31Å; S469-E471 WeakPolarHBondContact CB-OE2 3.47Å; S469-E471 PolarHBondContact N-OE2 3.18Å; S469-E471 PolarHBondContact O-N 3.45Å
470C83.4Confident78.5Confident0 Ų071.9 Ų71.90%041%0.413CS..SBendtrans50.136-173.5-52.60000113.6H447 G448 C461 T466 G467H447-C470 HydrophobicContact CB-CB 4.35Å; G448-C470 VanDerWaalsContact CA-SG 3.53Å; C461-C470 WeakPolarHBondContact CA-SG 3.43Å; C461-C470 HydrophobicContact CB-CB 3.74Å; C461-C470 WeakPolarHBondContact CB-SG 3.42Å; C461-C470 WeakPolarHBondContact SG-CA 3.06Å; C461-C470 WeakPolarHBondContact SG-CB 3.35Å; C461-C470 CovalentContact SG-SG 2.04Å; C461-C470 PolarHBondContact SG-SG 2.56Å; T466-C470 CarbonylContact O-C 3.39Å; T466-C470 WeakPolarHBondContact O-CA 3.07Å; G467-C470 PolarHBondContact O-N 2.98Å
471E80.3Confident78.6Confident107 Ų10769.4 Ų69.450%0.540%0.399SS..  trans-93.5-14-16973.4-78.4-153.400113.8T466 G467 S468 S469T466-E471 PolarHBondContact O-N 2.88Å; G467-E471 VanDerWaalsContact CA-OE2 3.23Å; G467-E471 WeakPolarHBondContact CA-OE2 3.46Å; S468-E471 PolarHBondContact N-OE1 3.05Å; S468-E471 PolarHBondContact N-OE2 2.78Å; S469-E471 VanDerWaalsContact CA-OE2 3.23Å; S469-E471 WeakPolarHBondContact CA-OE2 3.31Å; S469-E471 WeakPolarHBondContact CB-OE2 3.47Å; S469-E471 PolarHBondContact N-OE2 3.18Å; S469-E471 PolarHBondContact O-N 3.45Å
472I75.5Confident79Confident88 Ų8868.1 Ų68.145%0.45139%0.39SS..EExtended strand (participates in β ladder)trans-106.5119.8-173.4-49.3179.2000109.6Y465 T466Y465-I472 CarbonylContact C-O 3.58Å; Y465-I472 WeakPolarHBondContact CA-O 3.47Å; T466-I472 HydrophobicContact CG2-CB 3.82Å; T466-I472 HydrophobicContact CG2-CG2 3.97Å; T466-I472 PolarHBondContact N-O 2.04Å; T466-I472 WeakPolarHBondContact O-CB 3.45Å; T466-I472 PolarHBondContact O-N 3.21Å
473D72.2Confident79.3Confident74 Ų7467.3 Ų67.340%0.39639%0.388SS..EExtended strand (participates in β ladder)trans-66.8129.5166.9-170.1-38.3000109.4N475D473-N475 PolarHBondContact O-N 3.07Å
474V69.4Low79.8Confident49 Ų4964 Ų6430%0.29736%0.361SS..  trans-69.4100.3179.7175.40000108.9G464 T466 H476 S490G464-V474 WeakPolarHBondContact O-CB 3.49Å; G464-V474 WeakPolarHBondContact O-CG2 3.24Å; G464-V474 PolarHBondContact O-N 3.26Å; T466-V474 HydrophobicContact CG2-CG2 3.81Å; V474-H476 VanDerWaalsContact C-N 3.34Å; V474-H476 PolarHBondContact O-CE1 2.8Å; V474-H476 PolarHBondContact O-N 2.89Å; V474-H476 PolarHBondContact O-ND1 2.9Å; V474-S490 PolarHBondContact O-OG 2.89Å; V474-S490 VanDerWaalsContact O-OG 3.09Å
475N71.4Confident80.5Confident76 Ų7665.1 Ų65.141%0.40637%0.372SS..  trans-70.489.8173.7-175.2-6.3000111D473 C477 L478D473-N475 PolarHBondContact O-N 3.07Å; N475-C477 PolarHBondContact O-N 3.13Å; N475-C477 VanDerWaalsContact O-N 3.12Å; N475-C477 WeakPolarHBondContact OD1-CB 3.24Å; N475-C477 PolarHBondContact OD1-N 3.3Å; N475-C477 VanDerWaalsContact OD1-N 3.09Å; N475-L478 HydrophobicContact CB-CD1 4.01Å; N475-L478 HydrophobicContact CB-CG 3.95Å; N475-L478 WeakPolarHBondContact O-CB 3.44Å; N475-L478 WeakPolarHBondContact O-CG 3.36Å; N475-L478 PolarHBondContact O-N 3.11Å; N475-L478 VanDerWaalsContact O-N 3.16Å
476H76.2Confident81Confident62 Ų6263.1 Ų63.129%0.28737%0.368SS..G310 helixtrans-62.4-17.6-179.7-67.189.8000113.1V474 L478 S490 G494 F495V474-H476 VanDerWaalsContact C-N 3.34Å; V474-H476 PolarHBondContact O-CE1 2.8Å; V474-H476 PolarHBondContact O-N 2.89Å; V474-H476 PolarHBondContact O-ND1 2.9Å; H476-L478 VanDerWaalsContact C-N 3.34Å; H476-S490 PolarHBondContact N-OG 2.87Å; H476-S490 PolarHBondContact ND1-OG 2.03Å; H476-G494 PolarHBondContact ND1-O 3.47Å; H476-F495 HydrophobicContact CB-CB 3.8Å; H476-F495 HydrophobicContact CB-CD1 4.08Å; H476-F495 HydrophobicContact CB-CG 4.41Å
477C84.7Confident81.7Confident24 Ų2463.5 Ų63.516%0.16237%0.37CS..G310 helixtrans-79.2-9.3177.4-660000114.6N475 K479 G480 C488 F489N475-C477 PolarHBondContact O-N 3.13Å; N475-C477 VanDerWaalsContact O-N 3.12Å; N475-C477 WeakPolarHBondContact OD1-CB 3.24Å; N475-C477 PolarHBondContact OD1-N 3.3Å; N475-C477 VanDerWaalsContact OD1-N 3.09Å; C477-K479 PolarHBondContact O-N 3.26Å; C477-G480 PolarHBondContact O-N 2.04Å; C477-C488 WeakPolarHBondContact CA-SG 3.27Å; C477-C488 HydrophobicContact CB-CB 3.7Å; C477-C488 WeakPolarHBondContact CB-SG 3.03Å; C477-C488 WeakPolarHBondContact SG-CB 3.28Å; C477-C488 CovalentContact SG-SG 2.03Å; C477-C488 PolarHBondContact SG-SG 3.49Å; C477-F489 PolarHBondContact SG-N 2.83Å; C477-F489 VanDerWaalsContact SG-N 3.37Å
478L79.5Confident82.4Confident143 Ų14363.8 Ų63.875%0.74937%0.367SS*.G310 helixtrans-59.3-20.5180-72.6171.6000114.2N475 H476N475-L478 HydrophobicContact CB-CD1 4.01Å; N475-L478 HydrophobicContact CB-CG 3.95Å; N475-L478 WeakPolarHBondContact O-CB 3.44Å; N475-L478 WeakPolarHBondContact O-CG 3.36Å; N475-L478 PolarHBondContact O-N 3.11Å; N475-L478 VanDerWaalsContact O-N 3.16Å; H476-L478 VanDerWaalsContact C-N 3.34Å
479K79.2Confident82.8Confident202 Ų20263.8 Ų63.888%0.87836%0.356SS*.G310 helixtrans-90.43.3174.5-66.5-170.8177.7-177.40114.4C477C477-K479 PolarHBondContact O-N 3.26Å
480G82.1Confident82.8Confident52 Ų5264 Ų6454%0.53636%0.358SS..  trans55.550.8-179.400000114.9C477 C482C477-G480 PolarHBondContact O-N 2.04Å; G480-C482 VanDerWaalsContact C-N 3.28Å; G480-C482 PolarHBondContact O-N 3.35Å
481P87.8Confident82.2Confident28 Ų2864.3 Ų64.318%0.18236%0.361CS..  trans-70.6-18.2-169.430-37000114.9F495P481-F495 HydrophobicContact CB-CD2 4.04Å; P481-F495 HydrophobicContact CB-CE1 4.08Å; P481-F495 HydrophobicContact CB-CE2 3.5Å; P481-F495 VanDerWaalsContact CB-CE2 3.5Å; P481-F495 HydrophobicContact CB-CZ 3.52Å; P481-F495 HydrophobicContact CG-CD1 4.09Å; P481-F495 HydrophobicContact CG-CD2 3.45Å; P481-F495 VanDerWaalsContact CG-CD2 3.45Å; P481-F495 HydrophobicContact CG-CE1 4.1Å; P481-F495 HydrophobicContact CG-CE2 3.48Å; P481-F495 VanDerWaalsContact CG-CE2 3.48Å; P481-F495 HydrophobicContact CG-CG 3.79Å; P481-F495 HydrophobicContact CG-CZ 3.82Å
482C91.5Very high81.5Confident17 Ų1762.3 Ų62.312%0.11536%0.358CS..  trans-86116.9-179.4-52.40000110.8G480 G486 C488 C497G480-C482 VanDerWaalsContact C-N 3.28Å; G480-C482 PolarHBondContact O-N 3.35Å; C482-G486 WeakPolarHBondContact CB-O 3.09Å; C482-C488 HydrophobicContact CB-CB 4.38Å; C482-C488 WeakPolarHBondContact SG-CA 3.41Å; C482-C488 WeakPolarHBondContact SG-CB 3.2Å; C482-C497 WeakPolarHBondContact CA-SG 3.06Å; C482-C497 HydrophobicContact CB-CB 3.75Å; C482-C497 WeakPolarHBondContact CB-SG 3.32Å; C482-C497 WeakPolarHBondContact SG-CA 3.46Å; C482-C497 WeakPolarHBondContact SG-CB 3.02Å; C482-C497 CovalentContact SG-SG 2.02Å; C482-C497 PolarHBondContact SG-SG 3.16Å
483I90.5Very high81.1Confident87 Ų8769.3 Ų69.345%0.44638%0.38SS..  trans-92.9-179.1178.967.9159.2000111.7G485 G486 L507 C508 Q509I483-G485 PolarHBondContact O-N 3.05Å; I483-G486 PolarHBondContact O-N 3.36Å; I483-L507 VanDerWaalsContact CG1-O 3.28Å; I483-L507 WeakPolarHBondContact CG1-O 3.34Å; I483-L507 PolarHBondContact N-O 3.33Å; I483-C508 WeakPolarHBondContact O-CB 3.33Å; I483-Q509 HydrophobicContact CD1-CB 3.8Å; I483-Q509 HydrophobicContact CG1-CB 4.07Å
484N89.8Confident81.3Confident48 Ų4866.6 Ų66.626%0.25737%0.369SS..THydrogen-bonded Turntrans52.625.5-177.4-60.3-32.1000114.5Y503 C508N484-Y503 HydrophobicContact CB-CD1 3.58Å; N484-Y503 HydrophobicContact CB-CD2 4.08Å; N484-Y503 HydrophobicContact CB-CE1 3.62Å; N484-Y503 HydrophobicContact CB-CE2 4.12Å; N484-Y503 HydrophobicContact CB-CG 3.8Å; N484-Y503 WeakPolarHBondContact ND2-CD1 3.32Å; N484-C508 PolarHBondContact ND2-O 3.5Å
485G85.8Confident82Confident36 Ų3668.1 Ų68.137%0.37137%0.372SS..THydrogen-bonded Turntrans74.218179.700000115.2I483 R500I483-G485 PolarHBondContact O-N 3.05Å; G485-R500 PolarHBondContact O-NE 3.5Å
486G90.9Very high82.9Confident11 Ų1171 Ų7111%0.11338%0.377CS..PPolyproline II helixtrans-63144.7172.100000112.7C482 I483 V498C482-G486 WeakPolarHBondContact CB-O 3.09Å; I483-G486 PolarHBondContact O-N 3.36Å; G486-V498 CarbonylContact C-O 3.55Å; G486-V498 WeakPolarHBondContact CA-O 3.38Å
487T91.5Very high83.6Confident79 Ų7969 Ų6949%0.48537%0.37SS..EExtended strand (participates in β ladder)trans-82.6123-179.6-53.90000110.1F489 C497 V498T487-F489 HydrophobicContact CG2-CD2 4.31Å; T487-F489 HydrophobicContact CG2-CE2 3.57Å; T487-F489 HydrophobicContact CG2-CZ 3.75Å; T487-C497 WeakPolarHBondContact O-CA 3.45Å; T487-V498 PolarHBondContact N-O 2.85Å; T487-V498 PolarHBondContact O-N 2.94Å
488C91.4Very high84Confident33 Ų3371.4 Ų71.422%0.22338%0.384CS..EExtended strand (participates in β ladder)trans-85.2138.6176.1-1690000111.6C477 C482C477-C488 WeakPolarHBondContact CA-SG 3.27Å; C477-C488 HydrophobicContact CB-CB 3.7Å; C477-C488 WeakPolarHBondContact CB-SG 3.03Å; C477-C488 WeakPolarHBondContact SG-CB 3.28Å; C477-C488 CovalentContact SG-SG 2.03Å; C477-C488 PolarHBondContact SG-SG 3.49Å; C482-C488 HydrophobicContact CB-CB 4.38Å; C482-C488 WeakPolarHBondContact SG-CA 3.41Å; C482-C488 WeakPolarHBondContact SG-CB 3.2Å
489F86.7Confident84.7Confident90 Ų9066.5 Ų66.540%0.39536%0.361SS..EExtended strand (participates in β ladder)trans-125.6135.5169.6-64-93.6000109.5C477 T487 F495 W496 V498C477-F489 PolarHBondContact SG-N 2.83Å; C477-F489 VanDerWaalsContact SG-N 3.37Å; T487-F489 HydrophobicContact CG2-CD2 4.31Å; T487-F489 HydrophobicContact CG2-CE2 3.57Å; T487-F489 HydrophobicContact CG2-CZ 3.75Å; F489-F495 CarbonylContact O-C 3.54Å; F489-F495 WeakPolarHBondContact O-CA 3.28Å; F489-F495 WeakPolarHBondContact O-CB 3.28Å; F489-W496 HydrophobicContact CB-CD2 3.87Å; F489-W496 VanDerWaalsContact CB-CE2 3.4Å; F489-W496 HydrophobicContact CB-CE3 4.3Å; F489-W496 HydrophobicContact CB-CG 4.45Å; F489-W496 HydrophobicContact CB-CH2 3.9Å; F489-W496 HydrophobicContact CB-CZ2 3.44Å; F489-W496 VanDerWaalsContact CB-CZ2 3.44Å; F489-W496 HydrophobicContact CB-CZ3 4.31Å; F489-W496 AromaticContact CD2-NE1 3.93Å; F489-W496 HydrophobicContact CG-CZ2 4.12Å; F489-W496 AromaticContact CG-NE1 3.99Å; F489-W496 PolarHBondContact N-O 2.85Å; F489-W496 PolarHBondContact O-N 2.94Å; F489-V498 HydrophobicContact CD2-CG2 3.84Å; F489-V498 HydrophobicContact CE2-CB 3.96Å; F489-V498 HydrophobicContact CE2-CG2 3.51Å
490S79.7Confident85.2Confident37 Ų3764.5 Ų64.526%0.25935%0.348SS..EExtended strand (participates in β ladder)trans-98.2154174.9-166.60000110.3V474 H476V474-S490 PolarHBondContact O-OG 2.89Å; V474-S490 VanDerWaalsContact O-OG 3.09Å; H476-S490 PolarHBondContact N-OG 2.87Å; H476-S490 PolarHBondContact ND1-OG 2.03Å
491G71.1Confident85.5Confident8 Ų871 Ų718%0.08236%0.362CS..EExtended strand (participates in β ladder)trans-163.7-176.4169.200000112.4Y493 G494G491-Y493 PolarHBondContact O-N 2.75Å; G491-G494 PolarHBondContact N-O 3Å; G491-G494 PolarHBondContact O-N 3.32Å
492P65.6Low85.7Confident65 Ų6569.9 Ų69.942%0.42236%0.355SS..THydrogen-bonded Turntrans-60-15.8-166.1-27.935.9000116.5
493Y65.9Low85.8Confident235 Ų23571.2 Ų71.292%0.92236%0.358SS*.THydrogen-bonded Turntrans-119.17.7-176.4-54.1-68.7000113.8G491G491-Y493 PolarHBondContact O-N 2.75Å
494G77.6Confident85.9Confident16 Ų1673 Ų7317%0.16536%0.359CS..EExtended strand (participates in β ladder)trans140.5-143.2179.800000113.7H476 G491H476-G494 PolarHBondContact ND1-O 3.47Å; G491-G494 PolarHBondContact N-O 3Å; G491-G494 PolarHBondContact O-N 3.32Å
495F84.2Confident85.9Confident81 Ų8172 Ų7236%0.35536%0.359SS..EExtended strand (participates in β ladder)trans-127.1163.3173.867.7-86000111.3H476 P481 F489 L507H476-F495 HydrophobicContact CB-CB 3.8Å; H476-F495 HydrophobicContact CB-CD1 4.08Å; H476-F495 HydrophobicContact CB-CG 4.41Å; P481-F495 HydrophobicContact CB-CD2 4.04Å; P481-F495 HydrophobicContact CB-CE1 4.08Å; P481-F495 HydrophobicContact CB-CE2 3.5Å; P481-F495 VanDerWaalsContact CB-CE2 3.5Å; P481-F495 HydrophobicContact CB-CZ 3.52Å; P481-F495 HydrophobicContact CG-CD1 4.09Å; P481-F495 HydrophobicContact CG-CD2 3.45Å; P481-F495 VanDerWaalsContact CG-CD2 3.45Å; P481-F495 HydrophobicContact CG-CE1 4.1Å; P481-F495 HydrophobicContact CG-CE2 3.48Å; P481-F495 VanDerWaalsContact CG-CE2 3.48Å; P481-F495 HydrophobicContact CG-CG 3.79Å; P481-F495 HydrophobicContact CG-CZ 3.82Å; F489-F495 CarbonylContact O-C 3.54Å; F489-F495 WeakPolarHBondContact O-CA 3.28Å; F489-F495 WeakPolarHBondContact O-CB 3.28Å; F495-L507 HydrophobicContact CE2-CD2 3.59Å; F495-L507 HydrophobicContact CZ-CD2 3.81Å
496W88.7Confident86.1Confident137 Ų13776.6 Ų76.652%0.51938%0.376SS..EExtended strand (participates in β ladder)trans-140.5156.6164.666.597000111.2F489F489-W496 HydrophobicContact CB-CD2 3.87Å; F489-W496 VanDerWaalsContact CB-CE2 3.4Å; F489-W496 HydrophobicContact CB-CE3 4.3Å; F489-W496 HydrophobicContact CB-CG 4.45Å; F489-W496 HydrophobicContact CB-CH2 3.9Å; F489-W496 HydrophobicContact CB-CZ2 3.44Å; F489-W496 VanDerWaalsContact CB-CZ2 3.44Å; F489-W496 HydrophobicContact CB-CZ3 4.31Å; F489-W496 AromaticContact CD2-NE1 3.93Å; F489-W496 HydrophobicContact CG-CZ2 4.12Å; F489-W496 AromaticContact CG-NE1 3.99Å; F489-W496 PolarHBondContact N-O 2.85Å; F489-W496 PolarHBondContact O-N 2.94Å
497C92.5Very high86.1Confident20 Ų2079.2 Ų79.214%0.13539%0.387CS..EExtended strand (participates in β ladder)trans-110.2131.4-178-59.50000111.5C482 T487 D506C482-C497 WeakPolarHBondContact CA-SG 3.06Å; C482-C497 HydrophobicContact CB-CB 3.75Å; C482-C497 WeakPolarHBondContact CB-SG 3.32Å; C482-C497 WeakPolarHBondContact SG-CA 3.46Å; C482-C497 WeakPolarHBondContact SG-CB 3.02Å; C482-C497 CovalentContact SG-SG 2.02Å; C482-C497 PolarHBondContact SG-SG 3.16Å; T487-C497 WeakPolarHBondContact O-CA 3.45Å; C497-D506 VanDerWaalsContact CB-O 3.31Å; C497-D506 WeakPolarHBondContact CB-O 3.35Å; C497-D506 PolarHBondContact SG-O 2.88Å
498V93.2Very high86.2Confident75 Ų7575.5 Ų75.546%0.45536%0.364SS..EExtended strand (participates in β ladder)trans-100.7110.6168.2178.10000108.4G486 T487 F489G486-V498 CarbonylContact C-O 3.55Å; G486-V498 WeakPolarHBondContact CA-O 3.38Å; T487-V498 PolarHBondContact N-O 2.85Å; T487-V498 PolarHBondContact O-N 2.94Å; F489-V498 HydrophobicContact CD2-CG2 3.84Å; F489-V498 HydrophobicContact CE2-CB 3.96Å; F489-V498 HydrophobicContact CE2-CG2 3.51Å
499C92.3Very high86.2Confident40 Ų4077.7 Ų77.727%0.2737%0.371SS..PPolyproline II helixtrans-78.1147.1-171.9-53.40000113.1Y503 C508C499-Y503 WeakPolarHBondContact CB-O 3.35Å; C499-C508 WeakPolarHBondContact CA-SG 3.38Å; C499-C508 HydrophobicContact CB-CB 3.75Å; C499-C508 WeakPolarHBondContact CB-SG 3.35Å; C499-C508 WeakPolarHBondContact SG-CA 3.43Å; C499-C508 WeakPolarHBondContact SG-CB 3.42Å; C499-C508 CovalentContact SG-SG 2.04Å; C499-C508 PolarHBondContact SG-SG 3.14Å
500R90Very high86.5Confident160 Ų16077.4 Ų77.460%0.60437%0.371SS*.PPolyproline II helixtrans-65.7151166.4-64.4-175.6-178.8-153.6-0.6109.4G485 G502 Y503G485-R500 PolarHBondContact O-NE 3.5Å; R500-G502 PolarHBondContact O-N 2.81Å; R500-Y503 HydrophobicContact CB-CD2 4.21Å; R500-Y503 PolarHBondContact O-N 3.3Å
501K89.6Confident87.1Confident188 Ų18877.6 Ų77.682%0.81737%0.369SS*.THydrogen-bonded Turntrans-52.1136.4168.9-171.9178.7178.8-177.10109.3
502G90.9Very high88.1Confident4 Ų477.9 Ų77.94%0.04137%0.369CS..THydrogen-bonded Turntrans96.7-11.1-169.500000114.8R500 V512R500-G502 PolarHBondContact O-N 2.81Å; G502-V512 VanDerWaalsContact C-CG2 3.48Å; G502-V512 WeakPolarHBondContact O-CB 3.2Å; G502-V512 WeakPolarHBondContact O-CG2 3.25Å; G502-V512 PolarHBondContact O-N 3.47Å
503Y94.7Very high89.4Confident45 Ų4576.6 Ų76.618%0.17636%0.359CS..EExtended strand (participates in β ladder)trans-131.1153.1-176.8-58.6-79.7000114.1N484 C499 R500 Q510 F532 G533N484-Y503 HydrophobicContact CB-CD1 3.58Å; N484-Y503 HydrophobicContact CB-CD2 4.08Å; N484-Y503 HydrophobicContact CB-CE1 3.62Å; N484-Y503 HydrophobicContact CB-CE2 4.12Å; N484-Y503 HydrophobicContact CB-CG 3.8Å; N484-Y503 WeakPolarHBondContact ND2-CD1 3.32Å; C499-Y503 WeakPolarHBondContact CB-O 3.35Å; R500-Y503 HydrophobicContact CB-CD2 4.21Å; R500-Y503 PolarHBondContact O-N 3.3Å; Y503-Q510 CarbonylContact C-O 3.55Å; Y503-Q510 WeakPolarHBondContact CA-O 3.37Å; Y503-F532 HydrophobicContact CE1-CD1 4.05Å; Y503-F532 AromaticContact CE1-CE1 3.64Å; Y503-F532 HydrophobicContact CE1-CE1 3.64Å; Y503-F532 HydrophobicContact CE1-CE2 4.2Å; Y503-F532 AromaticContact CE1-CZ 3.74Å; Y503-F532 HydrophobicContact CE1-CZ 3.74Å; Y503-F532 WeakPolarHBondContact OH-CD1 3.16Å; Y503-G533 VanDerWaalsContact CZ-CA 3.49Å
504R91.5Very high90.6Very high125 Ų12566 Ų6647%0.47232%0.318SS..EExtended strand (participates in β ladder)trans-150.4177.1179.367.2-176.1168.6144.54.6112.8C508 Q509 Q510 D511 V512R504-C508 CarbonylContact O-C 3.57Å; R504-C508 VanDerWaalsContact O-C 3.28Å; R504-C508 WeakPolarHBondContact O-CA 3.38Å; R504-Q509 PolarHBondContact O-N 3.04Å; R504-Q510 HydrophobicContact CG-CB 3.74Å; R504-Q510 PolarHBondContact N-O 2.82Å; R504-Q510 WeakPolarHBondContact O-CB 3.21Å; R504-Q510 PolarHBondContact O-N 2.94Å; R504-D511 PolarHBondContact NE-O 2.03Å; R504-D511 VanDerWaalsContact NE-O 3.09Å; R504-V512 HydrophobicContact CB-CG2 4.04Å; R504-V512 HydrophobicContact CG-CG2 3.95Å
505G90.8Very high91.2Very high26 Ų2666.5 Ų66.527%0.26832%0.318SS..SBendtrans89.2161.9-17500000112.4L507 C508 Q509G505-L507 PolarHBondContact O-N 2.91Å; G505-L507 VanDerWaalsContact O-N 3.11Å; G505-C508 WeakPolarHBondContact O-CA 3.36Å; G505-C508 PolarHBondContact O-N 2.86Å; G505-Q509 VanDerWaalsContact C-OE1 3.28Å
506D89.7Confident91.6Very high134 Ų13470.2 Ų70.272%0.71733%0.334SS*.THydrogen-bonded Turntrans-63.8-22.2-166.6-43.5-56.4000114.4C497C497-D506 VanDerWaalsContact CB-O 3.31Å; C497-D506 WeakPolarHBondContact CB-O 3.35Å; C497-D506 PolarHBondContact SG-O 2.88Å
507L90.9Very high91.4Very high66 Ų6669.2 Ų69.235%0.34634%0.335SS..THydrogen-bonded Turntrans-11211.1174.7-52.9-177.7000112.1I483 F495 G505 Q509I483-L507 VanDerWaalsContact CG1-O 3.28Å; I483-L507 WeakPolarHBondContact CG1-O 3.34Å; I483-L507 PolarHBondContact N-O 3.33Å; F495-L507 HydrophobicContact CE2-CD2 3.59Å; F495-L507 HydrophobicContact CZ-CD2 3.81Å; G505-L507 PolarHBondContact O-N 2.91Å; G505-L507 VanDerWaalsContact O-N 3.11Å; L507-Q509 HydrophobicContact CB-CB 4.42Å; L507-Q509 PolarHBondContact O-N 3.16Å
508C92.7Very high91.1Very high0 Ų073.6 Ų73.60%035%0.354CS..SBendtrans59.225.5-170.3-510000114.3I483 N484 C499 R504 G505 Q510I483-C508 WeakPolarHBondContact O-CB 3.33Å; N484-C508 PolarHBondContact ND2-O 3.5Å; C499-C508 WeakPolarHBondContact CA-SG 3.38Å; C499-C508 HydrophobicContact CB-CB 3.75Å; C499-C508 WeakPolarHBondContact CB-SG 3.35Å; C499-C508 WeakPolarHBondContact SG-CA 3.43Å; C499-C508 WeakPolarHBondContact SG-CB 3.42Å; C499-C508 CovalentContact SG-SG 2.04Å; C499-C508 PolarHBondContact SG-SG 3.14Å; R504-C508 CarbonylContact O-C 3.57Å; R504-C508 VanDerWaalsContact O-C 3.28Å; R504-C508 WeakPolarHBondContact O-CA 3.38Å; G505-C508 WeakPolarHBondContact O-CA 3.36Å; G505-C508 PolarHBondContact O-N 2.86Å; C508-Q510 VanDerWaalsContact C-N 3.34Å; C508-Q510 PolarHBondContact O-N 2.83Å
509Q92.2Very high90.4Very high79 Ų7978 Ų7837%0.36937%0.369SS..  trans-79-11-171.275.9-78.423.300115.1I483 R504 G505 L507I483-Q509 HydrophobicContact CD1-CB 3.8Å; I483-Q509 HydrophobicContact CG1-CB 4.07Å; R504-Q509 PolarHBondContact O-N 3.04Å; G505-Q509 VanDerWaalsContact C-OE1 3.28Å; L507-Q509 HydrophobicContact CB-CB 4.42Å; L507-Q509 PolarHBondContact O-N 3.16Å
510Q92.3Very high90Very high85 Ų8582 Ų8240%0.39739%0.388SS..EExtended strand (participates in β ladder)trans-106.1138.3-178-54.6178.912.800111Y503 R504 C508Y503-Q510 CarbonylContact C-O 3.55Å; Y503-Q510 WeakPolarHBondContact CA-O 3.37Å; R504-Q510 HydrophobicContact CG-CB 3.74Å; R504-Q510 PolarHBondContact N-O 2.82Å; R504-Q510 WeakPolarHBondContact O-CB 3.21Å; R504-Q510 PolarHBondContact O-N 2.94Å; C508-Q510 VanDerWaalsContact C-N 3.34Å; C508-Q510 PolarHBondContact O-N 2.83Å
511D92.8Very high90Very high41 Ų4175.7 Ų75.722%0.21937%0.366CS..EExtended strand (participates in β ladder)trans-67.9153.1167.6-168.747.8000111.7R504 N530 F532 G533R504-D511 PolarHBondContact NE-O 2.03Å; R504-D511 VanDerWaalsContact NE-O 3.09Å; D511-N530 PolarHBondContact OD2-ND2 3.45Å; D511-F532 HydrophobicContact CB-CD2 4.21Å; D511-F532 HydrophobicContact CB-CE2 4.42Å; D511-F532 WeakPolarHBondContact OD1-CA 3.31Å; D511-G533 PolarHBondContact OD1-N 2.04Å
512V91.7Very high90Very high13 Ų1366.9 Ų66.98%0.07933%0.328CS..  trans-106.8111.1173.9-179.60000108.9G502 R504 E514 Q517 N530G502-V512 VanDerWaalsContact C-CG2 3.48Å; G502-V512 WeakPolarHBondContact O-CB 3.2Å; G502-V512 WeakPolarHBondContact O-CG2 3.25Å; G502-V512 PolarHBondContact O-N 3.47Å; R504-V512 HydrophobicContact CB-CG2 4.04Å; R504-V512 HydrophobicContact CG-CG2 3.95Å; V512-E514 HydrophobicContact CG1-CG 4.13Å; V512-E514 PolarHBondContact O-N 3.14Å; V512-Q517 HydrophobicContact CG1-CG 4.47Å; V512-N530 PolarHBondContact O-OD1 2.94Å
513D92.4Very high89.7Confident38 Ų3868.3 Ų68.320%0.20334%0.342CS..  trans-75.886.2177-167.6-35000110.7C515 K516 Q517 N530D513-C515 PolarHBondContact O-N 3.43Å; D513-C515 WeakPolarHBondContact OD1-CB 3.25Å; D513-C515 PolarHBondContact OD1-N 3.48Å; D513-K516 HydrophobicContact CB-CB 4.2Å; D513-K516 HydrophobicContact CB-CD 4.45Å; D513-K516 HydrophobicContact CB-CG 4.36Å; D513-K516 PolarHBondContact O-N 2.95Å; D513-K516 PolarHBondContact OD1-N 3.05Å; D513-K516 IonicContact OD2-NZ 2.58Å; D513-K516 PolarHBondContact OD2-NZ 2.04Å; D513-Q517 PolarHBondContact O-N 2.84Å; D513-N530 WeakPolarHBondContact CA-OD1 3.47Å
514E91.4Very high89.2Confident13 Ų1373 Ų736%0.06137%0.37CS..Hα-helixtrans-65.6-28.4-176.3-72.8138155.100111.9V512 K516 Q517 H518 N530 S534 Y535V512-E514 HydrophobicContact CG1-CG 4.13Å; V512-E514 PolarHBondContact O-N 3.14Å; E514-K516 VanDerWaalsContact C-N 3.27Å; E514-K516 PolarHBondContact O-N 2.83Å; E514-Q517 PolarHBondContact O-N 3.33Å; E514-H518 PolarHBondContact O-N 2.94Å; E514-N530 PolarHBondContact N-OD1 3.19Å; E514-S534 VanDerWaalsContact OE2-CA 3.29Å; E514-S534 WeakPolarHBondContact OE2-CA 3.25Å; E514-Y535 HydrophobicContact CB-CD1 3.73Å; E514-Y535 HydrophobicContact CB-CG 4.12Å; E514-Y535 HydrophobicContact CG-CD1 4.15Å; E514-Y535 WeakPolarHBondContact OE2-CD1 3.5Å; E514-Y535 PolarHBondContact OE2-N 2.59Å
515C91.2Very high89Confident27 Ų2769.9 Ų69.918%0.18236%0.361CS..Hα-helixtrans-65.7-27.1172.6-58.60000113D513 C528 I529 N530D513-C515 PolarHBondContact O-N 3.43Å; D513-C515 WeakPolarHBondContact OD1-CB 3.25Å; D513-C515 PolarHBondContact OD1-N 3.48Å; C515-C528 WeakPolarHBondContact CA-SG 3.36Å; C515-C528 HydrophobicContact CB-CB 3.76Å; C515-C528 WeakPolarHBondContact CB-SG 3.45Å; C515-C528 VanDerWaalsContact SG-C 3.56Å; C515-C528 WeakPolarHBondContact SG-CB 3.43Å; C515-C528 CovalentContact SG-SG 2.04Å; C515-C528 PolarHBondContact SG-SG 3.49Å; C515-I529 VanDerWaalsContact SG-C 3.52Å; C515-I529 PolarHBondContact SG-N 3.34Å; C515-N530 PolarHBondContact SG-N 3.11Å; C515-N530 VanDerWaalsContact SG-N 3.37Å
516K91.3Very high89Confident159 Ų15969.2 Ų69.269%0.69135%0.354SS*.Hα-helixtrans-88.1-26.5171-71.5-170.9-17685.30113.7D513 E514D513-K516 HydrophobicContact CB-CB 4.2Å; D513-K516 HydrophobicContact CB-CD 4.45Å; D513-K516 HydrophobicContact CB-CG 4.36Å; D513-K516 PolarHBondContact O-N 2.95Å; D513-K516 PolarHBondContact OD1-N 3.05Å; D513-K516 IonicContact OD2-NZ 2.58Å; D513-K516 PolarHBondContact OD2-NZ 2.04Å; E514-K516 VanDerWaalsContact C-N 3.27Å; E514-K516 PolarHBondContact O-N 2.83Å
517Q85.8Confident89.1Confident115 Ų11571.5 Ų71.554%0.53735%0.352SS..Hα-helixtrans-75.7-30.8175.8-69.4-168.2-2100112.6V512 D513 E514V512-Q517 HydrophobicContact CG1-CG 4.47Å; D513-Q517 PolarHBondContact O-N 2.84Å; E514-Q517 PolarHBondContact O-N 3.33Å
518H85.8Confident89.2Confident112 Ų11269.7 Ų69.752%0.51935%0.345SS..  trans-13984.7-176.8-63.1-62.5000110.3E514 N520 I521E514-H518 PolarHBondContact O-N 2.94Å; H518-N520 PolarHBondContact O-N 2.94Å; H518-I521 HydrophobicContact CB-CB 3.83Å; H518-I521 HydrophobicContact CB-CD1 4.07Å; H518-I521 HydrophobicContact CB-CG1 4.32Å; H518-I521 WeakPolarHBondContact O-CB 3.05Å; H518-I521 WeakPolarHBondContact O-CG2 3.47Å; H518-I521 PolarHBondContact O-N 2.03Å
519E78.7Confident89.2Confident169 Ų16973.1 Ų73.179%0.7936%0.362SS*.THydrogen-bonded Turntrans-53.1-29.9-172-60.3-175139.600114.4
520N83.5Confident89.2Confident123 Ų12371.5 Ų71.566%0.65836%0.356SS*.THydrogen-bonded Turntrans-109.125.3179.9-67-58000114H518 C522 G523H518-N520 PolarHBondContact O-N 2.94Å; N520-C522 PolarHBondContact O-N 3.34Å; N520-G523 PolarHBondContact O-N 3.48Å
521I89.5Confident89Confident28 Ų2871.5 Ų71.514%0.14436%0.359CS..THydrogen-bonded Turntrans-62.2-11.8-178.6-161.6164.4000114.6H518 C528 Y535 H547H518-I521 HydrophobicContact CB-CB 3.83Å; H518-I521 HydrophobicContact CB-CD1 4.07Å; H518-I521 HydrophobicContact CB-CG1 4.32Å; H518-I521 WeakPolarHBondContact O-CB 3.05Å; H518-I521 WeakPolarHBondContact O-CG2 3.47Å; H518-I521 PolarHBondContact O-N 2.03Å; I521-C528 HydrophobicContact CG2-CB 4.19Å; I521-C528 WeakPolarHBondContact CG2-SG 3.07Å; I521-Y535 HydrophobicContact CD1-CD1 4.19Å; I521-Y535 HydrophobicContact CD1-CD2 4.27Å; I521-Y535 HydrophobicContact CD1-CE1 3.64Å; I521-Y535 HydrophobicContact CD1-CE2 3.72Å; I521-Y535 HydrophobicContact CD1-CG 4.5Å; I521-Y535 HydrophobicContact CG1-CD2 4.44Å; I521-Y535 HydrophobicContact CG1-CE1 4.49Å; I521-Y535 HydrophobicContact CG1-CE2 3.71Å; I521-Y535 HydrophobicContact CG2-CD2 4.06Å; I521-Y535 HydrophobicContact CG2-CE2 4.09Å; I521-H547 PolarHBondContact O-ND1 3.44Å
522C89.1Confident88.9Confident3 Ų376 Ų762%0.0238%0.376CS..THydrogen-bonded Turntrans-110.521.3176-60.10000113.4N520 G526 C528 C537 H547N520-C522 PolarHBondContact O-N 3.34Å; C522-G526 WeakPolarHBondContact CB-O 3.04Å; C522-G526 WeakPolarHBondContact O-CA 3.38Å; C522-G526 PolarHBondContact O-N 2.69Å; C522-G526 VanDerWaalsContact O-N 3.17Å; C522-C528 WeakPolarHBondContact SG-CA 3.48Å; C522-C528 VanDerWaalsContact SG-CB 3.59Å; C522-C537 WeakPolarHBondContact CA-SG 3.1Å; C522-C537 HydrophobicContact CB-CB 3.61Å; C522-C537 WeakPolarHBondContact CB-SG 3.1Å; C522-C537 WeakPolarHBondContact SG-CA 2.98Å; C522-C537 WeakPolarHBondContact SG-CB 3.3Å; C522-C537 CovalentContact SG-SG 2.03Å; C522-C537 PolarHBondContact SG-SG 3.48Å; C522-H547 CarbonylContact C-O 3.57Å
523G84.6Confident88.7Confident33 Ų3376.2 Ų76.234%0.3438%0.381SS..  trans60.6-163.3-177.200000113N520 H525 H547N520-G523 PolarHBondContact O-N 3.48Å; G523-H525 VanDerWaalsContact C-N 3.28Å; G523-H547 PolarHBondContact N-O 3.46Å
524L85.3Confident88.6Confident144 Ų14477.2 Ų77.275%0.75439%0.391SS*.THydrogen-bonded Turntrans-79.6-11.2174.2-69.9168.4000113F540L524-F540 WeakPolarHBondContact O-CE2 3.34Å
525H88Confident88.7Confident60 Ų6079.1 Ų79.128%0.27840%0.398SS..THydrogen-bonded Turntrans-117.320.1-168.2-42.1121.7000113.6G523 C539 F540 Y543 C548G523-H525 VanDerWaalsContact C-N 3.28Å; H525-C539 CarbonylContact O-C 3.53Å; H525-C539 WeakPolarHBondContact O-CA 3.28Å; H525-F540 VanDerWaalsContact C-CD2 3.49Å; H525-F540 HydrophobicContact CB-CD2 4.35Å; H525-F540 WeakPolarHBondContact O-CG 3.39Å; H525-F540 PolarHBondContact O-N 3.28Å; H525-Y543 HydrophobicContact CB-CD1 3.78Å; H525-Y543 HydrophobicContact CB-CD2 3.66Å; H525-Y543 HydrophobicContact CB-CE1 4.12Å; H525-Y543 HydrophobicContact CB-CE2 3.99Å; H525-Y543 HydrophobicContact CB-CG 3.53Å; H525-Y543 AromaticContact CD2-CE2 3.93Å; H525-Y543 AromaticContact CD2-CZ 3.72Å; H525-Y543 AromaticContact CE1-CE1 3.58Å; H525-Y543 AromaticContact CE1-CZ 3.76Å; H525-Y543 AromaticContact CG-CD1 3.73Å; H525-Y543 AromaticContact CG-CD2 3.97Å; H525-Y543 AromaticContact CG-CE1 3.56Å; H525-Y543 AromaticContact CG-CE2 3.8Å; H525-Y543 AromaticContact CG-CG 3.93Å; H525-Y543 AromaticContact CG-CZ 3.59Å; H525-Y543 AromaticContact ND1-CD1 3.51Å; H525-Y543 AromaticContact ND1-CE1 3.21Å; H525-Y543 WeakPolarHBondContact ND1-CE1 3.31Å; H525-Y543 AromaticContact ND1-CZ 3.64Å; H525-Y543 AromaticContact NE2-CZ 3.85Å; H525-C548 HydrophobicContact CB-CB 4.4Å; H525-C548 WeakPolarHBondContact O-CB 3.21Å
526G89.6Confident88.7Confident12 Ų1284.2 Ų84.212%0.12442%0.417CS..EExtended strand (participates in β ladder)trans-152.2147.1178.200000113.9C522 K538C522-G526 WeakPolarHBondContact CB-O 3.04Å; C522-G526 WeakPolarHBondContact O-CA 3.38Å; C522-G526 PolarHBondContact O-N 2.69Å; C522-G526 VanDerWaalsContact O-N 3.17Å; G526-K538 CarbonylContact C-O 3.6Å; G526-K538 VanDerWaalsContact CA-O 3.32Å; G526-K538 WeakPolarHBondContact CA-O 3.31Å
527R91.7Very high88.8Confident181 Ų18177.4 Ų77.468%0.68339%0.389SS*.EExtended strand (participates in β ladder)trans-94126172.4176.8173.6173.8172.70.1110.3K538R527-K538 PolarHBondContact N-O 2.77Å; R527-K538 PolarHBondContact O-N 2.86Å
528C93.5Very high89Confident28 Ų2878.5 Ų78.519%0.18939%0.392CS..EExtended strand (participates in β ladder)trans-70.1140.5171.9-163.70000111.8C515 I521 C522C515-C528 WeakPolarHBondContact CA-SG 3.36Å; C515-C528 HydrophobicContact CB-CB 3.76Å; C515-C528 WeakPolarHBondContact CB-SG 3.45Å; C515-C528 VanDerWaalsContact SG-C 3.56Å; C515-C528 WeakPolarHBondContact SG-CB 3.43Å; C515-C528 CovalentContact SG-SG 2.04Å; C515-C528 PolarHBondContact SG-SG 3.49Å; I521-C528 HydrophobicContact CG2-CB 4.19Å; I521-C528 WeakPolarHBondContact CG2-SG 3.07Å; C522-C528 WeakPolarHBondContact SG-CA 3.48Å; C522-C528 VanDerWaalsContact SG-CB 3.59Å
529I92.5Very high89.3Confident72 Ų7275 Ų7537%0.36938%0.38SS..EExtended strand (participates in β ladder)trans-133.1116.8173.8-57.4174.6000106.8C515 L531 Y535 K536 K538C515-I529 VanDerWaalsContact SG-C 3.52Å; C515-I529 PolarHBondContact SG-N 3.34Å; I529-L531 HydrophobicContact CG2-CD2 4.31Å; I529-Y535 CarbonylContact O-C 3.28Å; I529-Y535 WeakPolarHBondContact O-CA 3.48Å; I529-K536 WeakPolarHBondContact CB-O 3.41Å; I529-K536 PolarHBondContact N-O 2.89Å; I529-K536 PolarHBondContact O-N 3.27Å; I529-K538 HydrophobicContact CD1-CB 4.08Å
530N91.7Very high89.8Confident45 Ų4572.2 Ų72.224%0.24137%0.365CS..EExtended strand (participates in β ladder)trans-74.5142.6176-162.569.5000110.7D511 V512 D513 E514 C515D511-N530 PolarHBondContact OD2-ND2 3.45Å; V512-N530 PolarHBondContact O-OD1 2.94Å; D513-N530 WeakPolarHBondContact CA-OD1 3.47Å; E514-N530 PolarHBondContact N-OD1 3.19Å; C515-N530 PolarHBondContact SG-N 3.11Å; C515-N530 VanDerWaalsContact SG-N 3.37Å
531L89.6Confident89.8Confident86 Ų8675.9 Ų75.945%0.4538%0.378SS..EExtended strand (participates in β ladder)trans-130.1168.4176.7-53.1172.5000108.3I529 G533 S534 K536I529-L531 HydrophobicContact CG2-CD2 4.31Å; L531-G533 PolarHBondContact O-N 2.74Å; L531-G533 VanDerWaalsContact O-N 3.14Å; L531-S534 CarbonylContact C-O 3.59Å; L531-S534 VanDerWaalsContact C-O 3.24Å; L531-S534 VanDerWaalsContact CA-O 3.23Å; L531-S534 WeakPolarHBondContact CA-O 3.38Å; L531-S534 VanDerWaalsContact CB-O 3.25Å; L531-S534 WeakPolarHBondContact CB-O 3.22Å; L531-S534 PolarHBondContact N-O 3.03Å; L531-S534 PolarHBondContact O-N 2.92Å; L531-K536 HydrophobicContact CD1-CB 3.86Å
532F90.9Very high89.3Confident135 Ų13576.6 Ų76.659%0.59239%0.393SS*.THydrogen-bonded Turntrans-72.4111.3178.1-169.8-106.7000110.6Y503 D511Y503-F532 HydrophobicContact CE1-CD1 4.05Å; Y503-F532 AromaticContact CE1-CE1 3.64Å; Y503-F532 HydrophobicContact CE1-CE1 3.64Å; Y503-F532 HydrophobicContact CE1-CE2 4.2Å; Y503-F532 AromaticContact CE1-CZ 3.74Å; Y503-F532 HydrophobicContact CE1-CZ 3.74Å; Y503-F532 WeakPolarHBondContact OH-CD1 3.16Å; D511-F532 HydrophobicContact CB-CD2 4.21Å; D511-F532 HydrophobicContact CB-CE2 4.42Å; D511-F532 WeakPolarHBondContact OD1-CA 3.31Å
533G87.4Confident89.2Confident17 Ų1780.2 Ų80.218%0.17541%0.406CS..THydrogen-bonded Turntrans76.715-178.300000115.9Y503 D511 L531Y503-G533 VanDerWaalsContact CZ-CA 3.49Å; D511-G533 PolarHBondContact OD1-N 2.04Å; L531-G533 PolarHBondContact O-N 2.74Å; L531-G533 VanDerWaalsContact O-N 3.14Å
534S90.4Very high89Confident59 Ų5981.7 Ų81.741%0.41341%0.409SS..EExtended strand (participates in β ladder)trans-171.3174.7179-166.40000111.4E514 L531E514-S534 VanDerWaalsContact OE2-CA 3.29Å; E514-S534 WeakPolarHBondContact OE2-CA 3.25Å; L531-S534 CarbonylContact C-O 3.59Å; L531-S534 VanDerWaalsContact C-O 3.24Å; L531-S534 VanDerWaalsContact CA-O 3.23Å; L531-S534 WeakPolarHBondContact CA-O 3.38Å; L531-S534 VanDerWaalsContact CB-O 3.25Å; L531-S534 WeakPolarHBondContact CB-O 3.22Å; L531-S534 PolarHBondContact N-O 3.03Å; L531-S534 PolarHBondContact O-N 2.92Å
535Y92.1Very high88.9Confident53 Ų5376.7 Ų76.721%0.20839%0.392CS..EExtended strand (participates in β ladder)trans-124.9165.8169.767.5-75.7000111.2E514 I521 I529 H547E514-Y535 HydrophobicContact CB-CD1 3.73Å; E514-Y535 HydrophobicContact CB-CG 4.12Å; E514-Y535 HydrophobicContact CG-CD1 4.15Å; E514-Y535 WeakPolarHBondContact OE2-CD1 3.5Å; E514-Y535 PolarHBondContact OE2-N 2.59Å; I521-Y535 HydrophobicContact CD1-CD1 4.19Å; I521-Y535 HydrophobicContact CD1-CD2 4.27Å; I521-Y535 HydrophobicContact CD1-CE1 3.64Å; I521-Y535 HydrophobicContact CD1-CE2 3.72Å; I521-Y535 HydrophobicContact CD1-CG 4.5Å; I521-Y535 HydrophobicContact CG1-CD2 4.44Å; I521-Y535 HydrophobicContact CG1-CE1 4.49Å; I521-Y535 HydrophobicContact CG1-CE2 3.71Å; I521-Y535 HydrophobicContact CG2-CD2 4.06Å; I521-Y535 HydrophobicContact CG2-CE2 4.09Å; I529-Y535 CarbonylContact O-C 3.28Å; I529-Y535 WeakPolarHBondContact O-CA 3.48Å; Y535-H547 PolarHBondContact OH-CE1 2.76Å
536K91.6Very high88.8Confident135 Ų13580.2 Ų80.259%0.58741%0.412SS*.EExtended strand (participates in β ladder)trans-135.8132.3170.5-179.6172-177.9174.30111.2I529 L531I529-K536 WeakPolarHBondContact CB-O 3.41Å; I529-K536 PolarHBondContact N-O 2.89Å; I529-K536 PolarHBondContact O-N 3.27Å; L531-K536 HydrophobicContact CD1-CB 3.86Å
537C92.7Very high88.8Confident16 Ų1682.8 Ų82.811%0.10842%0.42CS..EExtended strand (participates in β ladder)trans-83.4128.6168.1-60.20000110.9C522 I546C522-C537 WeakPolarHBondContact CA-SG 3.1Å; C522-C537 HydrophobicContact CB-CB 3.61Å; C522-C537 WeakPolarHBondContact CB-SG 3.1Å; C522-C537 WeakPolarHBondContact SG-CA 2.98Å; C522-C537 WeakPolarHBondContact SG-CB 3.3Å; C522-C537 CovalentContact SG-SG 2.03Å; C522-C537 PolarHBondContact SG-SG 3.48Å; C537-I546 PolarHBondContact SG-O 2.8Å; C537-I546 VanDerWaalsContact SG-O 3.34Å
538K91.9Very high88.6Confident138 Ų13874.1 Ų74.160%0.639%0.388SS*.EExtended strand (participates in β ladder)trans-98.199.2165.8-178.7-177.6176.2-178.40108.2G526 R527 I529G526-K538 CarbonylContact C-O 3.6Å; G526-K538 VanDerWaalsContact CA-O 3.32Å; G526-K538 WeakPolarHBondContact CA-O 3.31Å; R527-K538 PolarHBondContact N-O 2.77Å; R527-K538 PolarHBondContact O-N 2.86Å; I529-K538 HydrophobicContact CD1-CB 4.08Å
539C90.2Very high88.3Confident37 Ų3777.7 Ų77.725%0.2541%0.405CS..EExtended strand (participates in β ladder)trans-66.2153.2179.1-49.90000112.3H525 Y543 C548H525-C539 CarbonylContact O-C 3.53Å; H525-C539 WeakPolarHBondContact O-CA 3.28Å; C539-Y543 WeakPolarHBondContact CB-O 3.5Å; C539-C548 WeakPolarHBondContact CA-SG 3.39Å; C539-C548 HydrophobicContact CB-CB 3.7Å; C539-C548 WeakPolarHBondContact CB-SG 3.26Å; C539-C548 PolarHBondContact N-SG 3.4Å; C539-C548 VanDerWaalsContact N-SG 3.41Å; C539-C548 WeakPolarHBondContact SG-CA 3.48Å; C539-C548 WeakPolarHBondContact SG-CB 3.04Å; C539-C548 CovalentContact SG-SG 2.04Å; C539-C548 PolarHBondContact SG-SG 2.74Å
540F89.8Confident87.7Confident112 Ų11277.4 Ų77.449%0.49141%0.406SS..PPolyproline II helixtrans-78.2165.5169.3-54.5-27.5000110.4L524 H525 G542 Y543L524-F540 WeakPolarHBondContact O-CE2 3.34Å; H525-F540 VanDerWaalsContact C-CD2 3.49Å; H525-F540 HydrophobicContact CB-CD2 4.35Å; H525-F540 WeakPolarHBondContact O-CG 3.39Å; H525-F540 PolarHBondContact O-N 3.28Å; F540-G542 PolarHBondContact O-N 2.88Å; F540-Y543 PolarHBondContact O-N 2.79Å; F540-Y543 VanDerWaalsContact O-N 3.15Å
541E84.7Confident86.6Confident199 Ų19977.6 Ų77.693%0.9341%0.414SS*.THydrogen-bonded Turntrans-61.1134.5-179.2-168.1164.8-167.100110.8
542G78.6Confident85.2Confident43 Ų4376 Ų7644%0.44341%0.413SS..THydrogen-bonded Turntrans85.54.3-172.900000115.9F540 A552F540-G542 PolarHBondContact O-N 2.88Å; G542-A552 VanDerWaalsContact O-CB 3.26Å; G542-A552 WeakPolarHBondContact O-CB 3.19Å; G542-A552 PolarHBondContact O-N 3.26Å
543Y85.8Confident83.3Confident79 Ų7975.8 Ų75.831%0.3142%0.424SS..EExtended strand (participates in β ladder)trans-127144.7178-67.8-86.8000114H525 C539 F540 T550 A551H525-Y543 HydrophobicContact CB-CD1 3.78Å; H525-Y543 HydrophobicContact CB-CD2 3.66Å; H525-Y543 HydrophobicContact CB-CE1 4.12Å; H525-Y543 HydrophobicContact CB-CE2 3.99Å; H525-Y543 HydrophobicContact CB-CG 3.53Å; H525-Y543 AromaticContact CD2-CE2 3.93Å; H525-Y543 AromaticContact CD2-CZ 3.72Å; H525-Y543 AromaticContact CE1-CE1 3.58Å; H525-Y543 AromaticContact CE1-CZ 3.76Å; H525-Y543 AromaticContact CG-CD1 3.73Å; H525-Y543 AromaticContact CG-CD2 3.97Å; H525-Y543 AromaticContact CG-CE1 3.56Å; H525-Y543 AromaticContact CG-CE2 3.8Å; H525-Y543 AromaticContact CG-CG 3.93Å; H525-Y543 AromaticContact CG-CZ 3.59Å; H525-Y543 AromaticContact ND1-CD1 3.51Å; H525-Y543 AromaticContact ND1-CE1 3.21Å; H525-Y543 WeakPolarHBondContact ND1-CE1 3.31Å; H525-Y543 AromaticContact ND1-CZ 3.64Å; H525-Y543 AromaticContact NE2-CZ 3.85Å; C539-Y543 WeakPolarHBondContact CB-O 3.5Å; F540-Y543 PolarHBondContact O-N 2.79Å; F540-Y543 VanDerWaalsContact O-N 3.15Å; Y543-T550 CarbonylContact C-O 3.46Å; Y543-T550 WeakPolarHBondContact CA-O 3.14Å; Y543-A551 HydrophobicContact CE1-CB 4.25Å
544T81.2Confident81.5Confident65 Ų6581.4 Ų81.440%0.39945%0.447SS..EExtended strand (participates in β ladder)trans-139.4-173178.961.80000110.5C548 D549 T550 A552T544-C548 CarbonylContact O-C 3.55Å; T544-C548 VanDerWaalsContact O-CA 3.3Å; T544-C548 WeakPolarHBondContact O-CA 3.03Å; T544-D549 PolarHBondContact O-N 3.18Å; T544-T550 PolarHBondContact N-O 3.25Å; T544-T550 WeakPolarHBondContact O-CB 3.34Å; T544-T550 PolarHBondContact O-N 2.03Å; T544-A552 HydrophobicContact CG2-CB 4.15Å
545G82.6Confident79.7Confident39 Ų3981.4 Ų81.440%0.40245%0.447SS..SBendtrans91.7161.5-171.600000112.3H547 C548G545-H547 PolarHBondContact O-N 3.39Å; G545-C548 PolarHBondContact O-N 3.17Å
546I87.4Confident78.1Confident133 Ų13382.9 Ų82.968%0.68246%0.456SS*.THydrogen-bonded Turntrans-68.6-24.3-179.452.1164.7000112.6C537C537-I546 PolarHBondContact SG-O 2.8Å; C537-I546 VanDerWaalsContact SG-O 3.34Å
547H88.8Confident76.9Confident66 Ų6678.1 Ų78.131%0.30644%0.44SS..THydrogen-bonded Turntrans-112.214.8178.7-62.1-67.4000112.4I521 C522 G523 Y535 G545 D549I521-H547 PolarHBondContact O-ND1 3.44Å; C522-H547 CarbonylContact C-O 3.57Å; G523-H547 PolarHBondContact N-O 3.46Å; Y535-H547 PolarHBondContact OH-CE1 2.76Å; G545-H547 PolarHBondContact O-N 3.39Å; H547-D549 HydrophobicContact CB-CB 4.29Å; H547-D549 PolarHBondContact N-OD1 2.04Å; H547-D549 PolarHBondContact O-N 2.87Å
548C88Confident75.5Confident0 Ų082 Ų820%046%0.46CS..SBendtrans5431.3-175.6-51.50000113.7H525 C539 T544 G545H525-C548 HydrophobicContact CB-CB 4.4Å; H525-C548 WeakPolarHBondContact O-CB 3.21Å; C539-C548 WeakPolarHBondContact CA-SG 3.39Å; C539-C548 HydrophobicContact CB-CB 3.7Å; C539-C548 WeakPolarHBondContact CB-SG 3.26Å; C539-C548 PolarHBondContact N-SG 3.4Å; C539-C548 VanDerWaalsContact N-SG 3.41Å; C539-C548 WeakPolarHBondContact SG-CA 3.48Å; C539-C548 WeakPolarHBondContact SG-CB 3.04Å; C539-C548 CovalentContact SG-SG 2.04Å; C539-C548 PolarHBondContact SG-SG 2.74Å; T544-C548 CarbonylContact O-C 3.55Å; T544-C548 VanDerWaalsContact O-CA 3.3Å; T544-C548 WeakPolarHBondContact O-CA 3.03Å; G545-C548 PolarHBondContact O-N 3.17Å
549D85.9Confident74Confident103 Ų10381 Ų8155%0.55146%0.459SS*.  trans-91.2-19.8-173.354-50.3000112.8T544 H547T544-D549 PolarHBondContact O-N 3.18Å; H547-D549 HydrophobicContact CB-CB 4.29Å; H547-D549 PolarHBondContact N-OD1 2.04Å; H547-D549 PolarHBondContact O-N 2.87Å
550T79.9Confident72.7Confident65 Ų6588.6 Ų88.640%0.39949%0.491SS..EExtended strand (participates in β ladder)trans-94.1121.6179.9-54.90000110.4Y543 T544Y543-T550 CarbonylContact C-O 3.46Å; Y543-T550 WeakPolarHBondContact CA-O 3.14Å; T544-T550 PolarHBondContact N-O 3.25Å; T544-T550 WeakPolarHBondContact O-CB 3.34Å; T544-T550 PolarHBondContact O-N 2.03Å
551A69.7Low71.9Confident49 Ų4985.4 Ų85.441%0.40548%0.479SS..EExtended strand (participates in β ladder)trans-69.9136.2166.300000109.7Y543 T553Y543-A551 HydrophobicContact CE1-CB 4.25Å; A551-T553 PolarHBondContact O-N 2.88Å
552A60.3Low71.5Confident52 Ų5276.6 Ų76.643%0.4344%0.439SS..  trans-78.255.4-17000000113.8G542 T544 M554G542-A552 VanDerWaalsContact O-CB 3.26Å; G542-A552 WeakPolarHBondContact O-CB 3.19Å; G542-A552 PolarHBondContact O-N 3.26Å; T544-A552 HydrophobicContact CG2-CB 4.15Å; A552-M554 PolarHBondContact O-N 2.86Å
553T49.5Very low71.3Confident132 Ų13275.1 Ų75.181%0.8142%0.424SS*.  trans-90.263.7177.558.90000111.5A551A551-T553 PolarHBondContact O-N 2.88Å
554M50.2Low70.8Confident135 Ų13578 Ų7867%0.66545%0.452SS*.  trans-128.7146.2175.1-71.2179.168.200110.9A552 D558A552-M554 PolarHBondContact O-N 2.86Å; M554-D558 HydrophobicContact CE-CB 3.59Å
555S53.3Low70.4Confident58 Ų5879.8 Ų79.841%0.40646%0.459SS..  trans-79.9158.5179.583.30000111.4C557 D558S555-C557 PolarHBondContact O-N 3.07Å; S555-C557 PolarHBondContact OG-N 3.36Å; S555-D558 WeakPolarHBondContact CA-OD2 3.4Å; S555-D558 WeakPolarHBondContact CB-OD2 3.23Å; S555-D558 PolarHBondContact N-OD2 2.82Å; S555-D558 PolarHBondContact O-N 3.35Å; S555-D558 VanDerWaalsContact OG-CG 3.24Å; S555-D558 PolarHBondContact OG-OD2 2.03Å
556M58.1Low70.2Confident84 Ų8479 Ų7941%0.41445%0.451SS..THydrogen-bonded Turntrans-71.69.1-178.1-141.9175.9-170.700114.2V570 N574 F575M556-V570 HydrophobicContact CB-CG2 4.45Å; M556-N574 VanDerWaalsContact SD-CA 3.52Å; M556-F575 HydrophobicContact CB-CB 4.12Å; M556-F575 HydrophobicContact CE-CD1 3.85Å; M556-F575 HydrophobicContact CE-CE1 4.45Å; M556-F575 HydrophobicContact CG-CB 3.97Å; M556-F575 HydrophobicContact CG-CD1 4.02Å; M556-F575 HydrophobicContact CG-CG 4.48Å; M556-F575 HydrophobicContact SD-CB 4.05Å; M556-F575 HydrophobicContact SD-CD1 3.92Å; M556-F575 HydrophobicContact SD-CG 4.49Å; M556-F575 PolarHBondContact SD-N 2.05Å
557C66.2Low70Confident36 Ų3680.6 Ų80.624%0.24345%0.453CS..THydrogen-bonded Turntrans-123.21.8175.6-69.70000114S555 I559 C568 F569S555-C557 PolarHBondContact O-N 3.07Å; S555-C557 PolarHBondContact OG-N 3.36Å; C557-I559 PolarHBondContact O-N 3.24Å; C557-C568 WeakPolarHBondContact CA-SG 3.06Å; C557-C568 HydrophobicContact CB-CB 3.68Å; C557-C568 WeakPolarHBondContact CB-SG 3.21Å; C557-C568 VanDerWaalsContact SG-C 3.53Å; C557-C568 WeakPolarHBondContact SG-CB 3.35Å; C557-C568 CovalentContact SG-SG 2.04Å; C557-C568 PolarHBondContact SG-SG 3.09Å; C557-F569 PolarHBondContact SG-N 2.86Å; C557-F569 VanDerWaalsContact SG-N 3.41Å
558D63.6Low69.7Low97 Ų9779.5 Ų79.552%0.51945%0.452SS..SBendtrans-79.112175.7-61.5-54.1000113M554 S555M554-D558 HydrophobicContact CE-CB 3.59Å; S555-D558 WeakPolarHBondContact CA-OD2 3.4Å; S555-D558 WeakPolarHBondContact CB-OD2 3.23Å; S555-D558 PolarHBondContact N-OD2 2.82Å; S555-D558 PolarHBondContact O-N 3.35Å; S555-D558 VanDerWaalsContact OG-CG 3.24Å; S555-D558 PolarHBondContact OG-OD2 2.03Å
559I61.2Low69.4Low116 Ų11683 Ų8360%0.59547%0.467SS*.SBendtrans-128.2138.8172.9-57.7173.9000106.3C557 I561C557-I559 PolarHBondContact O-N 3.24Å; I559-I561 HydrophobicContact CB-CD1 4.12Å; I559-I561 HydrophobicContact CB-CG1 3.94Å; I559-I561 HydrophobicContact CG2-CD1 4.44Å; I559-I561 HydrophobicContact CG2-CG1 3.84Å; I559-I561 PolarHBondContact O-N 3.22Å
560E61.2Low68.6Low197 Ų19781.5 Ų81.592%0.92146%0.462SS*.  trans-70.765.7177.3-63.2-170.514000112.2
561I73.9Confident67.8Low46 Ų4684 Ų8424%0.23647%0.469CS..  trans-77-32.7-177.2-68.6170.8000111.3I559 F575 L587I559-I561 HydrophobicContact CB-CD1 4.12Å; I559-I561 HydrophobicContact CB-CG1 3.94Å; I559-I561 HydrophobicContact CG2-CD1 4.44Å; I559-I561 HydrophobicContact CG2-CG1 3.84Å; I559-I561 PolarHBondContact O-N 3.22Å; I561-F575 HydrophobicContact CD1-CD1 4.46Å; I561-F575 HydrophobicContact CG2-CD1 4.39Å; I561-F575 HydrophobicContact CG2-CD2 3.92Å; I561-F575 HydrophobicContact CG2-CE1 3.97Å; I561-F575 HydrophobicContact CG2-CE2 3.46Å; I561-F575 VanDerWaalsContact CG2-CE2 3.46Å; I561-F575 HydrophobicContact CG2-CG 4.39Å; I561-F575 HydrophobicContact CG2-CZ 3.49Å; I561-F575 VanDerWaalsContact CG2-CZ 3.49Å; I561-L587 HydrophobicContact CG2-CD2 3.73Å
562C77Confident67.5Low14 Ų1489.7 Ų89.710%0.09549%0.492CS..SBendtrans-84131.9170.3-47.80000108.9G566 C568 C577 L587C562-G566 WeakPolarHBondContact CB-O 2.97Å; C562-C568 VanDerWaalsContact SG-CA 3.57Å; C562-C577 VanDerWaalsContact CA-SG 3.52Å; C562-C577 HydrophobicContact CB-CB 3.86Å; C562-C577 WeakPolarHBondContact CB-SG 3.44Å; C562-C577 VanDerWaalsContact SG-CA 3.55Å; C562-C577 WeakPolarHBondContact SG-CB 3.42Å; C562-C577 CovalentContact SG-SG 2.04Å; C562-C577 PolarHBondContact SG-SG 3.28Å; C562-L587 CarbonylContact C-O 3.59Å; C562-L587 WeakPolarHBondContact CA-O 3.43Å
563G73.3Confident67.5Low12 Ų1294.7 Ų94.712%0.12451%0.512CS..  trans-62.3174.3175.100000113.2L565 G566 L587 N589G563-L565 PolarHBondContact O-N 2.97Å; G563-G566 PolarHBondContact O-N 3.15Å; G563-L587 PolarHBondContact N-O 3.4Å; G563-N589 VanDerWaalsContact CA-OD1 3.24Å; G563-N589 WeakPolarHBondContact CA-OD1 3.44Å; G563-N589 PolarHBondContact N-OD1 3.14Å
564P75.2Confident68.2Low139 Ų13991.8 Ų91.890%0.90349%0.492SS*.THydrogen-bonded Turntrans-64.21.9-163.525.7-36.7000116.4
565L74.2Confident69.3Low102 Ų10286.6 Ų86.653%0.53447%0.465SS..THydrogen-bonded Turntrans-127.926.1176.1-66.5176.3000112.2G563 A580 V583G563-L565 PolarHBondContact O-N 2.97Å; L565-A580 HydrophobicContact CB-CB 4.23Å; L565-A580 WeakPolarHBondContact O-CB 3.46Å; L565-A580 PolarHBondContact O-N 3.2Å; L565-V583 HydrophobicContact CB-CG1 4.42Å; L565-V583 HydrophobicContact CB-CG2 3.64Å; L565-V583 HydrophobicContact CD1-CG1 4.02Å; L565-V583 HydrophobicContact CD1-CG2 4.41Å
566G78Confident70.6Confident22 Ų2285.9 Ų85.923%0.22746%0.46CS..EExtended strand (participates in β ladder)trans-134.1138.5177.100000113.6C562 G563 L578C562-G566 WeakPolarHBondContact CB-O 2.97Å; G563-G566 PolarHBondContact O-N 3.15Å; G566-L578 WeakPolarHBondContact CA-O 3.19Å
567K81.7Confident71.8Confident168 Ų16883 Ų8373%0.7345%0.448SS*.EExtended strand (participates in β ladder)trans-96.8128.5173.5-79.3-171.1172.1-174.50111.7C577 L578K567-C577 CarbonylContact O-C 3.46Å; K567-C577 WeakPolarHBondContact O-CA 3.05Å; K567-L578 PolarHBondContact N-O 3.48Å; K567-L578 PolarHBondContact O-N 2.8Å
568C82.6Confident72.7Confident42 Ų4286.8 Ų86.828%0.28447%0.465SS..EExtended strand (participates in β ladder)trans-78143.2172.8-1660000111.6C557 C562 S576C557-C568 WeakPolarHBondContact CA-SG 3.06Å; C557-C568 HydrophobicContact CB-CB 3.68Å; C557-C568 WeakPolarHBondContact CB-SG 3.21Å; C557-C568 VanDerWaalsContact SG-C 3.53Å; C557-C568 WeakPolarHBondContact SG-CB 3.35Å; C557-C568 CovalentContact SG-SG 2.04Å; C557-C568 PolarHBondContact SG-SG 3.09Å; C562-C568 VanDerWaalsContact SG-CA 3.57Å; C568-S576 CarbonylContact C-O 3.33Å; C568-S576 WeakPolarHBondContact CA-O 3.4Å
569F82Confident73.5Confident74 Ų7484.2 Ų84.233%0.32546%0.455SS..EExtended strand (participates in β ladder)trans-148.4152.4166.564.2-77.7000110.5C557 Q571 S576 L578C557-F569 PolarHBondContact SG-N 2.86Å; C557-F569 VanDerWaalsContact SG-N 3.41Å; F569-Q571 HydrophobicContact CD2-CG 4.07Å; F569-Q571 HydrophobicContact CE2-CG 4.03Å; F569-S576 WeakPolarHBondContact CD1-O 3.33Å; F569-S576 VanDerWaalsContact CE1-CB 3.44Å; F569-S576 PolarHBondContact N-O 2.66Å; F569-S576 PolarHBondContact O-N 2.99Å; F569-L578 HydrophobicContact CD1-CB 4.29Å; F569-L578 HydrophobicContact CE1-CB 3.9Å; F569-L578 HydrophobicContact CE1-CD1 4.07Å
570V69.1Low74.3Confident72 Ų7280.8 Ų80.844%0.43644%0.444SS..EExtended strand (participates in β ladder)trans-99.3134.1-178.2-1770000110.6M556 N574M556-V570 HydrophobicContact CB-CG2 4.45Å; V570-N574 WeakPolarHBondContact CA-O 3.25Å
571Q63.5Low74.8Confident118 Ų11878 Ų7855%0.55144%0.44SS*.EExtended strand (participates in β ladder)trans-139.6133.3168.2-76.2-176.1-29.100109.6F569 N573 N574F569-Q571 HydrophobicContact CD2-CG 4.07Å; F569-Q571 HydrophobicContact CE2-CG 4.03Å; Q571-N573 PolarHBondContact O-N 2.8Å; Q571-N574 PolarHBondContact N-O 3.33Å; Q571-N574 WeakPolarHBondContact O-CA 3.45Å; Q571-N574 WeakPolarHBondContact O-CB 3.02Å; Q571-N574 PolarHBondContact O-N 2.79Å; Q571-N574 VanDerWaalsContact O-O 3.05Å
572N63.1Low74.3Confident167 Ų16777.1 Ų77.189%0.89344%0.442SS*.THydrogen-bonded Turntrans48.750.1174.5-58.3-6.8000114.1N574N572-N574 PolarHBondContact O-N 3Å
573N61.2Low74Confident157 Ų15777.7 Ų77.784%0.8445%0.445SS*.THydrogen-bonded Turntrans55.226.5-174.5-703.5000115.1Q571Q571-N573 PolarHBondContact O-N 2.8Å
574N63.8Low74Confident72 Ų7280 Ų8039%0.38546%0.457SS..EExtended strand (participates in β ladder)trans-132.5153.9178.4-162.31000110.5M556 V570 Q571 N572 R586M556-N574 VanDerWaalsContact SD-CA 3.52Å; V570-N574 WeakPolarHBondContact CA-O 3.25Å; Q571-N574 PolarHBondContact N-O 3.33Å; Q571-N574 WeakPolarHBondContact O-CA 3.45Å; Q571-N574 WeakPolarHBondContact O-CB 3.02Å; Q571-N574 PolarHBondContact O-N 2.79Å; Q571-N574 VanDerWaalsContact O-O 3.05Å; N572-N574 PolarHBondContact O-N 3Å; N574-R586 PolarHBondContact OD1-NH2 3.05Å
575F73.4Confident73.9Confident25 Ų2575 Ų7511%0.1143%0.431CS..EExtended strand (participates in β ladder)trans-92146.3175.180.1-96000111.4M556 I561 L587M556-F575 HydrophobicContact CB-CB 4.12Å; M556-F575 HydrophobicContact CE-CD1 3.85Å; M556-F575 HydrophobicContact CE-CE1 4.45Å; M556-F575 HydrophobicContact CG-CB 3.97Å; M556-F575 HydrophobicContact CG-CD1 4.02Å; M556-F575 HydrophobicContact CG-CG 4.48Å; M556-F575 HydrophobicContact SD-CB 4.05Å; M556-F575 HydrophobicContact SD-CD1 3.92Å; M556-F575 HydrophobicContact SD-CG 4.49Å; M556-F575 PolarHBondContact SD-N 2.05Å; I561-F575 HydrophobicContact CD1-CD1 4.46Å; I561-F575 HydrophobicContact CG2-CD1 4.39Å; I561-F575 HydrophobicContact CG2-CD2 3.92Å; I561-F575 HydrophobicContact CG2-CE1 3.97Å; I561-F575 HydrophobicContact CG2-CE2 3.46Å; I561-F575 VanDerWaalsContact CG2-CE2 3.46Å; I561-F575 HydrophobicContact CG2-CG 4.39Å; I561-F575 HydrophobicContact CG2-CZ 3.49Å; I561-F575 VanDerWaalsContact CG2-CZ 3.49Å; F575-L587 HydrophobicContact CE2-CD2 3.84Å; F575-L587 HydrophobicContact CZ-CD2 3.88Å
576S80.7Confident74.2Confident43 Ų4378.1 Ų78.130%0.30144%0.436SS..EExtended strand (participates in β ladder)trans-130.4140.2170.3-73.20000109.8C568 F569C568-S576 CarbonylContact C-O 3.33Å; C568-S576 WeakPolarHBondContact CA-O 3.4Å; F569-S576 WeakPolarHBondContact CD1-O 3.33Å; F569-S576 VanDerWaalsContact CE1-CB 3.44Å; F569-S576 PolarHBondContact N-O 2.66Å; F569-S576 PolarHBondContact O-N 2.99Å
577C83.2Confident74.4Confident24 Ų2480 Ų8016%0.16244%0.44CS..EExtended strand (participates in β ladder)trans-106.5127.5174.7-64.70000110.5C562 K567 R586C562-C577 VanDerWaalsContact CA-SG 3.52Å; C562-C577 HydrophobicContact CB-CB 3.86Å; C562-C577 WeakPolarHBondContact CB-SG 3.44Å; C562-C577 VanDerWaalsContact SG-CA 3.55Å; C562-C577 WeakPolarHBondContact SG-CB 3.42Å; C562-C577 CovalentContact SG-SG 2.04Å; C562-C577 PolarHBondContact SG-SG 3.28Å; K567-C577 CarbonylContact O-C 3.46Å; K567-C577 WeakPolarHBondContact O-CA 3.05Å; C577-R586 WeakPolarHBondContact CB-O 3.46Å; C577-R586 PolarHBondContact SG-O 2.83Å
578L84.4Confident74.2Confident115 Ų11572.2 Ų72.260%0.60241%0.407SS*.EExtended strand (participates in β ladder)trans-99.5106.4175.7-153.5139.9000109G566 K567 F569G566-L578 WeakPolarHBondContact CA-O 3.19Å; K567-L578 PolarHBondContact N-O 3.48Å; K567-L578 PolarHBondContact O-N 2.8Å; F569-L578 HydrophobicContact CD1-CB 4.29Å; F569-L578 HydrophobicContact CE1-CB 3.9Å; F569-L578 HydrophobicContact CE1-CD1 4.07Å
579C81.6Confident73.9Confident44 Ų4475.1 Ų75.130%0.29742%0.419SS..EExtended strand (participates in β ladder)trans-85.5142.4-170.1-53.60000113.2V583 C588C579-V583 HydrophobicContact CB-CG2 4.15Å; C579-C588 WeakPolarHBondContact CA-SG 3.46Å; C579-C588 HydrophobicContact CB-CB 3.76Å; C579-C588 WeakPolarHBondContact CB-SG 3.44Å; C579-C588 WeakPolarHBondContact SG-CA 3.49Å; C579-C588 WeakPolarHBondContact SG-CB 3.3Å; C579-C588 CovalentContact SG-SG 2.04Å; C579-C588 PolarHBondContact SG-SG 3.26Å
580A76.8Confident73Confident44 Ų4478.6 Ų78.636%0.36444%0.435SS..PPolyproline II helixtrans-73.6163.2172.600000112.8L565 G582 V583L565-A580 HydrophobicContact CB-CB 4.23Å; L565-A580 WeakPolarHBondContact O-CB 3.46Å; L565-A580 PolarHBondContact O-N 3.2Å; A580-G582 PolarHBondContact O-N 3.09Å; A580-V583 HydrophobicContact CB-CG2 4.4Å; A580-V583 VanDerWaalsContact O-CG2 3.25Å; A580-V583 WeakPolarHBondContact O-CG2 3.26Å; A580-V583 PolarHBondContact O-N 2.91Å
581T72.1Confident72.5Confident138 Ų13878.2 Ų78.285%0.84744%0.439SS*.THydrogen-bonded Turntrans-60.2116.8177.928.30000111.9
582G62.7Low72.2Confident27 Ų2775.4 Ų75.428%0.27843%0.429SS..THydrogen-bonded Turntrans110.8-7.9-178.100000114.7A580 A591 V592A580-G582 PolarHBondContact O-N 3.09Å; G582-A591 WeakPolarHBondContact O-CA 3.42Å; G582-V592 PolarHBondContact O-N 2.57Å
583V71.5Confident71.6Confident26 Ų2668.4 Ų68.416%0.15839%0.394CS..EExtended strand (participates in β ladder)trans-124.9155.9173.5-75.50000113.4L565 C579 A580 C588 K590L565-V583 HydrophobicContact CB-CG1 4.42Å; L565-V583 HydrophobicContact CB-CG2 3.64Å; L565-V583 HydrophobicContact CD1-CG1 4.02Å; L565-V583 HydrophobicContact CD1-CG2 4.41Å; C579-V583 HydrophobicContact CB-CG2 4.15Å; A580-V583 HydrophobicContact CB-CG2 4.4Å; A580-V583 VanDerWaalsContact O-CG2 3.25Å; A580-V583 WeakPolarHBondContact O-CG2 3.26Å; A580-V583 PolarHBondContact O-N 2.91Å; V583-C588 WeakPolarHBondContact CB-O 3.43Å; V583-C588 HydrophobicContact CG2-CB 4.23Å; V583-K590 CarbonylContact C-O 3.51Å; V583-K590 VanDerWaalsContact CA-O 3.25Å; V583-K590 WeakPolarHBondContact CA-O 3.41Å
584T74.3Confident71.5Confident62 Ų6264.3 Ų64.338%0.3837%0.372SS..EExtended strand (participates in β ladder)trans-153.6177.6-171.8-171.60000112.5C588 K590 V592T584-C588 CarbonylContact O-C 3.53Å; T584-C588 WeakPolarHBondContact O-CA 3.29Å; T584-K590 HydrophobicContact CG2-CB 3.96Å; T584-K590 PolarHBondContact N-O 2.85Å; T584-K590 PolarHBondContact O-N 2.96Å; T584-K590 VanDerWaalsContact O-N 3.15Å; T584-V592 HydrophobicContact CG2-CG2 3.87Å
585G72.2Confident71.6Confident34 Ų3462.2 Ų62.235%0.35136%0.362SS..SBendtrans83.6161.7-172.800000113L587 C588G585-L587 PolarHBondContact O-N 3.22Å; G585-C588 PolarHBondContact O-N 3.15Å
586R80.8Confident71Confident166 Ų16671.8 Ų71.863%0.62640%0.398SS*.THydrogen-bonded Turntrans-54.1-24-172.8-177.6172.9177.5178.4-0115.2N574 C577N574-R586 PolarHBondContact OD1-NH2 3.05Å; C577-R586 WeakPolarHBondContact CB-O 3.46Å; C577-R586 PolarHBondContact SG-O 2.83Å
587L81Confident70Confident62 Ų6276.6 Ų76.633%0.32542%0.419SS..THydrogen-bonded Turntrans-110.10.5-179.7-51.8-179.3000113.2I561 C562 G563 F575 G585 N589I561-L587 HydrophobicContact CG2-CD2 3.73Å; C562-L587 CarbonylContact C-O 3.59Å; C562-L587 WeakPolarHBondContact CA-O 3.43Å; G563-L587 PolarHBondContact N-O 3.4Å; F575-L587 HydrophobicContact CE2-CD2 3.84Å; F575-L587 HydrophobicContact CZ-CD2 3.88Å; G585-L587 PolarHBondContact O-N 3.22Å; L587-N589 HydrophobicContact CB-CB 4.39Å; L587-N589 PolarHBondContact O-N 3.5Å; L587-N589 PolarHBondContact O-OD1 2.66Å
588C79Confident69.1Low4 Ų481.9 Ų81.93%0.02745%0.446CS..SBendtrans62.319.6-170.1-44.60000115.1C579 V583 T584 G585C579-C588 WeakPolarHBondContact CA-SG 3.46Å; C579-C588 HydrophobicContact CB-CB 3.76Å; C579-C588 WeakPolarHBondContact CB-SG 3.44Å; C579-C588 WeakPolarHBondContact SG-CA 3.49Å; C579-C588 WeakPolarHBondContact SG-CB 3.3Å; C579-C588 CovalentContact SG-SG 2.04Å; C579-C588 PolarHBondContact SG-SG 3.26Å; V583-C588 WeakPolarHBondContact CB-O 3.43Å; V583-C588 HydrophobicContact CG2-CB 4.23Å; T584-C588 CarbonylContact O-C 3.53Å; T584-C588 WeakPolarHBondContact O-CA 3.29Å; G585-C588 PolarHBondContact O-N 3.15Å
589N75.4Confident68.5Low103 Ų10379.2 Ų79.255%0.55143%0.432SS*.  trans-87.4-4.7-175.3-65-1.6000114.5G563 L587G563-N589 VanDerWaalsContact CA-OD1 3.24Å; G563-N589 WeakPolarHBondContact CA-OD1 3.44Å; G563-N589 PolarHBondContact N-OD1 3.14Å; L587-N589 HydrophobicContact CB-CB 4.39Å; L587-N589 PolarHBondContact O-N 3.5Å; L587-N589 PolarHBondContact O-OD1 2.66Å
590K64Low68.3Low148 Ų14879 Ų7964%0.64343%0.43SS*.EExtended strand (participates in β ladder)trans-104.3129.8176.6-63.7-173.3176.4-1720109.5V583 T584V583-K590 CarbonylContact C-O 3.51Å; V583-K590 VanDerWaalsContact CA-O 3.25Å; V583-K590 WeakPolarHBondContact CA-O 3.41Å; T584-K590 HydrophobicContact CG2-CB 3.96Å; T584-K590 PolarHBondContact N-O 2.85Å; T584-K590 PolarHBondContact O-N 2.96Å; T584-K590 VanDerWaalsContact O-N 3.15Å
591A57.4Low68.5Low64 Ų6477 Ų7753%0.52941%0.413SS..EExtended strand (participates in β ladder)trans-61.2145162.600000109.6G582 S593G582-A591 WeakPolarHBondContact O-CA 3.42Å; A591-S593 VanDerWaalsContact C-N 3.34Å; A591-S593 PolarHBondContact O-N 2.78Å
592V57.5Low68.8Low58 Ų5872.3 Ų72.335%0.35239%0.392SS..  trans-7094.9171.6174.40000107.8G582 T584 N594 H609G582-V592 PolarHBondContact O-N 2.57Å; T584-V592 HydrophobicContact CG2-CG2 3.87Å; V592-N594 PolarHBondContact O-N 3.48Å; V592-H609 PolarHBondContact O-CE1 2.97Å
593S51.7Low69.7Low21 Ų2182.8 Ų82.815%0.14742%0.424CS..  trans-93.586-170.444.30000111.7A591 C595 W596 H609A591-S593 VanDerWaalsContact C-N 3.34Å; A591-S593 PolarHBondContact O-N 2.78Å; S593-C595 PolarHBondContact O-N 3.37Å; S593-W596 PolarHBondContact O-N 3.36Å; S593-H609 WeakPolarHBondContact CA-NE2 3.34Å
594N58.2Low70.2Confident70 Ų7083.8 Ų83.837%0.37443%0.428SS..THydrogen-bonded Turntrans-63.13.5179.1-71.60.4000114.4V592 P600 H609 F614V592-N594 PolarHBondContact O-N 3.48Å; N594-P600 WeakPolarHBondContact O-CD 3.1Å; N594-P600 VanDerWaalsContact O-CG 3.3Å; N594-P600 WeakPolarHBondContact O-CG 3.31Å; N594-H609 PolarHBondContact N-NE2 2.59Å; N594-F614 HydrophobicContact CB-CB 4.38Å; N594-F614 HydrophobicContact CB-CD1 3.93Å; N594-F614 HydrophobicContact CB-CG 4.39Å
595C65.5Low70.5Confident28 Ų2881.3 Ų81.319%0.18942%0.415CS..THydrogen-bonded Turntrans-112.4-4.5172-58.10000114.5S593 C607S593-C595 PolarHBondContact O-N 3.37Å; C595-C607 WeakPolarHBondContact CA-SG 3.4Å; C595-C607 HydrophobicContact CB-CB 3.59Å; C595-C607 WeakPolarHBondContact CB-SG 3.13Å; C595-C607 WeakPolarHBondContact SG-CB 3.28Å; C595-C607 CovalentContact SG-SG 2.04Å; C595-C607 PolarHBondContact SG-SG 2.84Å
596W60.7Low71Confident226 Ų22687 Ų8786%0.85643%0.43SS*.THydrogen-bonded Turntrans-117.7-17.6-172.3-88.9-38.3000115.6S593S593-W596 PolarHBondContact O-N 3.36Å
597I60.4Low71.2Confident144 Ų14479.9 Ų79.974%0.73841%0.405SS*.SBendtrans-89.4-41174.9-62.2174.7000110.1
598D64.3Low71.2Confident136 Ų13684.7 Ų84.773%0.72742%0.419SS*.SBendtrans-147.5161.3171.2-134.4-38.3000107.9P600D598-P600 VanDerWaalsContact O-CD 3.32Å; D598-P600 WeakPolarHBondContact O-CD 3.33Å
599N70.6Confident70.7Confident58 Ų5887.9 Ų87.931%0.3143%0.433SS..  trans-99103.5174.3-176.76.1000110.3C601 G602 G605 C607N599-C601 PolarHBondContact O-N 3.44Å; N599-C601 VanDerWaalsContact O-N 3.11Å; N599-C601 VanDerWaalsContact OD1-CB 3.31Å; N599-C601 WeakPolarHBondContact OD1-CB 3.02Å; N599-C601 PolarHBondContact OD1-N 3.42Å; N599-C601 VanDerWaalsContact OD1-N 3.07Å; N599-C601 PolarHBondContact OD1-SG 3.45Å; N599-G602 PolarHBondContact ND2-O 3.5Å; N599-G602 PolarHBondContact O-N 2.87Å; N599-G605 PolarHBondContact ND2-O 3.44Å; N599-G605 VanDerWaalsContact ND2-O 3.08Å; N599-C607 WeakPolarHBondContact OD1-CB 3.23Å
600P77.5Confident70.3Confident41 Ų4186.8 Ų86.827%0.26643%0.43SS..THydrogen-bonded Turntrans-66.7-13.9-178.528.7-36.8000113.2N594 D598 G602 F614 L626N594-P600 WeakPolarHBondContact O-CD 3.1Å; N594-P600 VanDerWaalsContact O-CG 3.3Å; N594-P600 WeakPolarHBondContact O-CG 3.31Å; D598-P600 VanDerWaalsContact O-CD 3.32Å; D598-P600 WeakPolarHBondContact O-CD 3.33Å; P600-G602 PolarHBondContact O-N 2.79Å; P600-F614 HydrophobicContact CB-CD2 4.26Å; P600-F614 HydrophobicContact CB-CE2 3.66Å; P600-F614 HydrophobicContact CB-CZ 3.86Å; P600-F614 HydrophobicContact CG-CD2 3.55Å; P600-F614 HydrophobicContact CG-CE1 4.48Å; P600-F614 HydrophobicContact CG-CE2 3.48Å; P600-F614 VanDerWaalsContact CG-CE2 3.48Å; P600-F614 HydrophobicContact CG-CG 4.11Å; P600-F614 HydrophobicContact CG-CZ 3.97Å; P600-L626 HydrophobicContact CB-CD2 4.35Å; P600-L626 WeakPolarHBondContact O-CD2 3.32Å
601C81.4Confident70.4Confident0 Ų082.7 Ų82.70%043%0.431CS..THydrogen-bonded Turntrans-84.84.3173.7-41.90000112.9N599 N604 G605 C607 C616 L626N599-C601 PolarHBondContact O-N 3.44Å; N599-C601 VanDerWaalsContact O-N 3.11Å; N599-C601 VanDerWaalsContact OD1-CB 3.31Å; N599-C601 WeakPolarHBondContact OD1-CB 3.02Å; N599-C601 PolarHBondContact OD1-N 3.42Å; N599-C601 VanDerWaalsContact OD1-N 3.07Å; N599-C601 PolarHBondContact OD1-SG 3.45Å; C601-N604 PolarHBondContact O-N 3.31Å; C601-G605 WeakPolarHBondContact CB-O 3.28Å; C601-G605 PolarHBondContact O-N 3.25Å; C601-G605 VanDerWaalsContact O-N 3.17Å; C601-C607 VanDerWaalsContact SG-CA 3.59Å; C601-C607 VanDerWaalsContact SG-CB 3.6Å; C601-C616 WeakPolarHBondContact CA-SG 3.47Å; C601-C616 HydrophobicContact CB-CB 3.7Å; C601-C616 WeakPolarHBondContact CB-SG 3.02Å; C601-C616 WeakPolarHBondContact SG-CA 3.43Å; C601-C616 WeakPolarHBondContact SG-CB 3.47Å; C601-C616 CovalentContact SG-SG 2.03Å; C601-C616 PolarHBondContact SG-SG 2.9Å; C601-L626 CarbonylContact C-O 3.04Å; C601-L626 WeakPolarHBondContact CA-O 3.5Å
602G78.9Confident70.4Confident40 Ų4086.5 Ų86.541%0.41244%0.442SS..THydrogen-bonded Turntrans58.8-148.5-175.700000113.1N599 P600N599-G602 PolarHBondContact ND2-O 3.5Å; N599-G602 PolarHBondContact O-N 2.87Å; P600-G602 PolarHBondContact O-N 2.79Å
603R81.3Confident70.8Confident247 Ų24786.9 Ų86.993%0.93245%0.447SS*.THydrogen-bonded Turntrans-83.2-3.4170.6-53.2-173.6-162.4-156.44.7112.7
604N82.6Confident71.8Confident48 Ų4888.8 Ų88.826%0.25745%0.453SS..SBendtrans-101.11.9-168.2-57.3-15.9000112.7C601 C618 S619 Y622 C627C601-N604 PolarHBondContact O-N 3.31Å; N604-C618 WeakPolarHBondContact O-CA 3.39Å; N604-S619 WeakPolarHBondContact O-CB 3.03Å; N604-S619 PolarHBondContact O-N 2.88Å; N604-S619 PolarHBondContact O-OG 2.73Å; N604-Y622 HydrophobicContact CB-CD1 3.86Å; N604-Y622 HydrophobicContact CB-CD2 4.26Å; N604-Y622 HydrophobicContact CB-CE1 4.29Å; N604-Y622 HydrophobicContact CB-CG 3.84Å; N604-Y622 WeakPolarHBondContact ND2-CD1 3.29Å; N604-Y622 WeakPolarHBondContact ND2-CE1 3.39Å; N604-C627 HydrophobicContact CB-CB 3.68Å; N604-C627 WeakPolarHBondContact CB-O 3.39Å; N604-C627 PolarHBondContact ND2-O 3.31Å; N604-C627 WeakPolarHBondContact O-CB 3.05Å
605G79.3Confident73Confident9 Ų988.4 Ų88.49%0.09345%0.453CS..EExtended strand (participates in β ladder)trans-165.2162.5177.700000114.6N599 C601 K617N599-G605 PolarHBondContact ND2-O 3.44Å; N599-G605 VanDerWaalsContact ND2-O 3.08Å; C601-G605 WeakPolarHBondContact CB-O 3.28Å; C601-G605 PolarHBondContact O-N 3.25Å; C601-G605 VanDerWaalsContact O-N 3.17Å; G605-K617 CarbonylContact C-O 3.55Å; G605-K617 WeakPolarHBondContact CA-O 3.27Å
606F84.6Confident73.8Confident155 Ų15588.1 Ų88.168%0.6845%0.451SS*.EExtended strand (participates in β ladder)trans-99.8123.9-179.9-165.8-86.2000110.6K617F606-K617 PolarHBondContact N-O 3.47Å; F606-K617 PolarHBondContact O-N 2.76Å
607C83.5Confident75Confident15 Ų1585.5 Ų85.510%0.10145%0.446CS..EExtended strand (participates in β ladder)trans-83.3128.5-179.7-169.30000111.3C595 N599 C601C595-C607 WeakPolarHBondContact CA-SG 3.4Å; C595-C607 HydrophobicContact CB-CB 3.59Å; C595-C607 WeakPolarHBondContact CB-SG 3.13Å; C595-C607 WeakPolarHBondContact SG-CB 3.28Å; C595-C607 CovalentContact SG-SG 2.04Å; C595-C607 PolarHBondContact SG-SG 2.84Å; N599-C607 WeakPolarHBondContact OD1-CB 3.23Å; C601-C607 VanDerWaalsContact SG-CA 3.59Å; C601-C607 VanDerWaalsContact SG-CB 3.6Å
608R80.6Confident76.2Confident163 Ų16380.6 Ų80.662%0.61542%0.424SS*.EExtended strand (participates in β ladder)trans-122.5135.9172.9-172.9-174.972.2156.70.9110.1F614 T615R608-F614 CarbonylContact O-C 3.57Å; R608-F614 WeakPolarHBondContact O-CA 3.38Å; R608-T615 HydrophobicContact CB-CG2 4.04Å; R608-T615 PolarHBondContact N-O 2.74Å; R608-T615 WeakPolarHBondContact O-CG2 3.16Å; R608-T615 PolarHBondContact O-N 3.27Å
609H70.3Confident76.9Confident71 Ų7177 Ų7733%0.32941%0.41SS..EExtended strand (participates in β ladder)trans-71.8140.9171.4-107.6-90.1000112.3V592 S593 N594 G611V592-H609 PolarHBondContact O-CE1 2.97Å; S593-H609 WeakPolarHBondContact CA-NE2 3.34Å; N594-H609 PolarHBondContact N-NE2 2.59Å; H609-G611 PolarHBondContact ND1-O 3.48Å
610V66.1Low76.8Confident80 Ų8082 Ų8249%0.48543%0.425SS..EExtended strand (participates in β ladder)trans-141.396.9168.1177.90000107.5S613 T615V610-S613 CarbonylContact C-O 3.54Å; V610-S613 PolarHBondContact N-O 2.95Å; V610-S613 PolarHBondContact O-N 3.21Å; V610-S613 VanDerWaalsContact O-N 3.13Å; V610-T615 HydrophobicContact CG2-CG2 3.68Å
611G65.9Low76.5Confident63 Ų6381.8 Ų81.865%0.64943%0.43SS*.THydrogen-bonded Turntrans58-137.5-172.700000112.4H609 S613H609-G611 PolarHBondContact ND1-O 3.48Å; G611-S613 PolarHBondContact O-N 2.96Å
612N57.9Low76.4Confident143 Ų14384.7 Ų84.777%0.76544%0.442SS*.THydrogen-bonded Turntrans-73.616175.1-70.66.7000113.7
613S64.8Low76.3Confident66 Ų6684.8 Ų84.846%0.46243%0.434SS..EExtended strand (participates in β ladder)trans-134.7170.3-177-1650000111.7V610 G611V610-S613 CarbonylContact C-O 3.54Å; V610-S613 PolarHBondContact N-O 2.95Å; V610-S613 PolarHBondContact O-N 3.21Å; V610-S613 VanDerWaalsContact O-N 3.13Å; G611-S613 PolarHBondContact O-N 2.96Å
614F74Confident76.1Confident62 Ų6274.6 Ų74.627%0.27241%0.406SS..EExtended strand (participates in β ladder)trans-119.915917569.4-83.3000111N594 P600 R608 L626N594-F614 HydrophobicContact CB-CB 4.38Å; N594-F614 HydrophobicContact CB-CD1 3.93Å; N594-F614 HydrophobicContact CB-CG 4.39Å; P600-F614 HydrophobicContact CB-CD2 4.26Å; P600-F614 HydrophobicContact CB-CE2 3.66Å; P600-F614 HydrophobicContact CB-CZ 3.86Å; P600-F614 HydrophobicContact CG-CD2 3.55Å; P600-F614 HydrophobicContact CG-CE1 4.48Å; P600-F614 HydrophobicContact CG-CE2 3.48Å; P600-F614 VanDerWaalsContact CG-CE2 3.48Å; P600-F614 HydrophobicContact CG-CG 4.11Å; P600-F614 HydrophobicContact CG-CZ 3.97Å; R608-F614 CarbonylContact O-C 3.57Å; R608-F614 WeakPolarHBondContact O-CA 3.38Å; F614-L626 HydrophobicContact CE2-CD2 3.94Å; F614-L626 HydrophobicContact CZ-CD2 4.02Å
615T81.9Confident76.1Confident62 Ų6281.3 Ų81.338%0.3843%0.433SS..EExtended strand (participates in β ladder)trans-138.3135.4172.5176.70000109.7R608 V610R608-T615 HydrophobicContact CB-CG2 4.04Å; R608-T615 PolarHBondContact N-O 2.74Å; R608-T615 WeakPolarHBondContact O-CG2 3.16Å; R608-T615 PolarHBondContact O-N 3.27Å; V610-T615 HydrophobicContact CG2-CG2 3.68Å
616C83.3Confident76.3Confident22 Ų2284.8 Ų84.815%0.14945%0.449CS..EExtended strand (participates in β ladder)trans-97.7124.5-179.2-67.70000110.9C601 K625C601-C616 WeakPolarHBondContact CA-SG 3.47Å; C601-C616 HydrophobicContact CB-CB 3.7Å; C601-C616 WeakPolarHBondContact CB-SG 3.02Å; C601-C616 WeakPolarHBondContact SG-CA 3.43Å; C601-C616 WeakPolarHBondContact SG-CB 3.47Å; C601-C616 CovalentContact SG-SG 2.03Å; C601-C616 PolarHBondContact SG-SG 2.9Å; C616-K625 PolarHBondContact SG-O 3.42Å
617K86.3Confident76.2Confident171 Ų17177.4 Ų77.474%0.74342%0.416SS*.EExtended strand (participates in β ladder)trans-95.5104.8167.1-174.6-179.6-179.1-1780108.5G605 F606G605-K617 CarbonylContact C-O 3.55Å; G605-K617 WeakPolarHBondContact CA-O 3.27Å; F606-K617 PolarHBondContact N-O 3.47Å; F606-K617 PolarHBondContact O-N 2.76Å
618C85Confident76.3Confident41 Ų4181.3 Ų81.328%0.27744%0.436SS..EExtended strand (participates in β ladder)trans-73.9150-174.6-54.80000113.6N604 Y622 C627N604-C618 WeakPolarHBondContact O-CA 3.39Å; C618-Y622 WeakPolarHBondContact CB-O 3.02Å; C618-C627 WeakPolarHBondContact CA-SG 3.47Å; C618-C627 HydrophobicContact CB-CB 3.75Å; C618-C627 WeakPolarHBondContact CB-SG 3.16Å; C618-C627 WeakPolarHBondContact SG-CA 3.27Å; C618-C627 WeakPolarHBondContact SG-CB 3.09Å; C618-C627 CovalentContact SG-SG 2.04Å; C618-C627 PolarHBondContact SG-SG 2.9Å
619S79.9Confident76.2Confident61 Ų6178.7 Ų78.743%0.42743%0.431SS..PPolyproline II helixtrans-73160.3172.1-62.20000111.3N604 G621 Y622N604-S619 WeakPolarHBondContact O-CB 3.03Å; N604-S619 PolarHBondContact O-N 2.88Å; N604-S619 PolarHBondContact O-OG 2.73Å; S619-G621 PolarHBondContact O-N 3.05Å; S619-Y622 PolarHBondContact O-N 3.49Å
620Y67.8Low76.1Confident163 Ų16383.5 Ų83.564%0.63945%0.446SS*.THydrogen-bonded Turntrans-51.2133.1176.2-96.6-82.7000112.1G656Y620-G656 WeakPolarHBondContact OH-CA 3.04Å
621G70.1Confident75.9Confident36 Ų3682.9 Ų82.937%0.37144%0.44SS..THydrogen-bonded Turntrans83.61.3-176.800000115.7S619 R630 N631S619-G621 PolarHBondContact O-N 3.05Å; G621-R630 CarbonylContact O-C 3.58Å; G621-R630 WeakPolarHBondContact O-CA 3.48Å; G621-N631 PolarHBondContact O-N 2.83Å
622Y79.8Confident75.4Confident61 Ų6186 Ų8624%0.23945%0.447CS..EExtended strand (participates in β ladder)trans-122.2145.4-179.8-68.8-90.2000114N604 C618 S619 C627 Q629 R630N604-Y622 HydrophobicContact CB-CD1 3.86Å; N604-Y622 HydrophobicContact CB-CD2 4.26Å; N604-Y622 HydrophobicContact CB-CE1 4.29Å; N604-Y622 HydrophobicContact CB-CG 3.84Å; N604-Y622 WeakPolarHBondContact ND2-CD1 3.29Å; N604-Y622 WeakPolarHBondContact ND2-CE1 3.39Å; C618-Y622 WeakPolarHBondContact CB-O 3.02Å; S619-Y622 PolarHBondContact O-N 3.49Å; Y622-C627 WeakPolarHBondContact CD1-O 3.06Å; Y622-Q629 CarbonylContact C-O 3.42Å; Y622-Q629 VanDerWaalsContact CA-O 3.26Å; Y622-Q629 WeakPolarHBondContact CA-O 3.17Å; Y622-Q629 WeakPolarHBondContact CD1-O 3.21Å; Y622-R630 HydrophobicContact CE1-CB 4.26Å; Y622-R630 PolarHBondContact OH-NH2 3.47Å; Y622-R630 VanDerWaalsContact OH-NH2 3.08Å
623T76.4Confident75.2Confident42 Ų4286 Ų8626%0.25845%0.445SS..EExtended strand (participates in β ladder)trans-142179.3-175.744.50000110.6C627 D628 Q629 N631T623-C627 CarbonylContact O-C 3.33Å; T623-C627 VanDerWaalsContact O-CA 3.3Å; T623-C627 WeakPolarHBondContact O-CA 3.28Å; T623-D628 PolarHBondContact O-N 3.5Å; T623-Q629 PolarHBondContact N-O 3.37Å; T623-Q629 WeakPolarHBondContact O-CB 3.43Å; T623-Q629 PolarHBondContact O-N 3.42Å; T623-Q629 WeakPolarHBondContact OG1-CB 3.33Å; T623-Q629 PolarHBondContact OG1-O 3.19Å; T623-N631 VanDerWaalsContact CG2-ND2 3.34Å; T623-N631 WeakPolarHBondContact CG2-ND2 3.1Å; T623-N631 PolarHBondContact OG1-OD1 3.27Å; T623-N631 VanDerWaalsContact OG1-OD1 3.14Å
624G78.5Confident74.4Confident32 Ų3288.9 Ų88.933%0.3346%0.463SS..SBendtrans91.4168-175.100000113.4L626 C627G624-L626 PolarHBondContact O-N 3.46Å; G624-C627 PolarHBondContact O-N 3.43Å
625K81.3Confident73.5Confident190 Ų19089.9 Ų89.983%0.82647%0.47SS*.THydrogen-bonded Turntrans-68.7-22-177.8-101.5-174.3177.2179.90113.3C616C616-K625 PolarHBondContact SG-O 3.42Å
626L83.8Confident72.5Confident82 Ų8290.4 Ų90.443%0.42947%0.471SS..THydrogen-bonded Turntrans-119.211.9-176.6-56175.2000111.6P600 C601 F614 G624 D628P600-L626 HydrophobicContact CB-CD2 4.35Å; P600-L626 WeakPolarHBondContact O-CD2 3.32Å; C601-L626 CarbonylContact C-O 3.04Å; C601-L626 WeakPolarHBondContact CA-O 3.5Å; F614-L626 HydrophobicContact CE2-CD2 3.94Å; F614-L626 HydrophobicContact CZ-CD2 4.02Å; G624-L626 PolarHBondContact O-N 3.46Å; L626-D628 HydrophobicContact CB-CB 4.3Å; L626-D628 PolarHBondContact N-OD1 3.31Å; L626-D628 VanDerWaalsContact N-OD1 3.11Å; L626-D628 PolarHBondContact O-N 2.98Å
627C83.7Confident71.5Confident0 Ų092.3 Ų92.30%048%0.477CS..SBendtrans5733.1-173.2-48.90000112.8N604 C618 Y622 T623 G624N604-C627 HydrophobicContact CB-CB 3.68Å; N604-C627 WeakPolarHBondContact CB-O 3.39Å; N604-C627 PolarHBondContact ND2-O 3.31Å; N604-C627 WeakPolarHBondContact O-CB 3.05Å; C618-C627 WeakPolarHBondContact CA-SG 3.47Å; C618-C627 HydrophobicContact CB-CB 3.75Å; C618-C627 WeakPolarHBondContact CB-SG 3.16Å; C618-C627 WeakPolarHBondContact SG-CA 3.27Å; C618-C627 WeakPolarHBondContact SG-CB 3.09Å; C618-C627 CovalentContact SG-SG 2.04Å; C618-C627 PolarHBondContact SG-SG 2.9Å; Y622-C627 WeakPolarHBondContact CD1-O 3.06Å; T623-C627 CarbonylContact O-C 3.33Å; T623-C627 VanDerWaalsContact O-CA 3.3Å; T623-C627 WeakPolarHBondContact O-CA 3.28Å; G624-C627 PolarHBondContact O-N 3.43Å
628D83.7Confident70.8Confident96 Ų9685.5 Ų85.551%0.51345%0.45SS..  trans-85.3-26.2-174.552.5-65.4000113.1T623 L626T623-D628 PolarHBondContact O-N 3.5Å; L626-D628 HydrophobicContact CB-CB 4.3Å; L626-D628 PolarHBondContact N-OD1 3.31Å; L626-D628 VanDerWaalsContact N-OD1 3.11Å; L626-D628 PolarHBondContact O-N 2.98Å
629Q79.4Confident70.1Confident109 Ų10991.7 Ų91.751%0.50947%0.472SS..EExtended strand (participates in β ladder)trans-92.4136.6-178.5-57.1179.3-19.400110Y622 T623Y622-Q629 CarbonylContact C-O 3.42Å; Y622-Q629 VanDerWaalsContact CA-O 3.26Å; Y622-Q629 WeakPolarHBondContact CA-O 3.17Å; Y622-Q629 WeakPolarHBondContact CD1-O 3.21Å; T623-Q629 PolarHBondContact N-O 3.37Å; T623-Q629 WeakPolarHBondContact O-CB 3.43Å; T623-Q629 PolarHBondContact O-N 3.42Å; T623-Q629 WeakPolarHBondContact OG1-CB 3.33Å; T623-Q629 PolarHBondContact OG1-O 3.19Å
630R68.6Low69.4Low172 Ų17293 Ų9365%0.64948%0.475SS*.EExtended strand (participates in β ladder)trans-98.6125.5172.1172.7177.4-86.3-150.6-4.5109.4G621 Y622 V632G621-R630 CarbonylContact O-C 3.58Å; G621-R630 WeakPolarHBondContact O-CA 3.48Å; Y622-R630 HydrophobicContact CE1-CB 4.26Å; Y622-R630 PolarHBondContact OH-NH2 3.47Å; Y622-R630 VanDerWaalsContact OH-NH2 3.08Å; R630-V632 HydrophobicContact CG-CG2 4.35Å; R630-V632 PolarHBondContact O-N 3.26Å
631N60.9Low69.2Low67 Ų6791 Ų9136%0.35848%0.479SS..PPolyproline II helixtrans-74.6122.7167.8-85.4-4.4000109.8G621 T623 I635G621-N631 PolarHBondContact O-N 2.83Å; T623-N631 VanDerWaalsContact CG2-ND2 3.34Å; T623-N631 WeakPolarHBondContact CG2-ND2 3.1Å; T623-N631 PolarHBondContact OG1-OD1 3.27Å; T623-N631 VanDerWaalsContact OG1-OD1 3.14Å; N631-I635 WeakPolarHBondContact ND2-CD1 3.31Å
632V55.4Low69.3Low129 Ų12993 Ų9378%0.78249%0.487SS*.  trans-102.911-177-167.40000111.8R630R630-V632 HydrophobicContact CG-CG2 4.35Å; R630-V632 PolarHBondContact O-N 3.26Å
633L54Low69.3Low141 Ų14191.7 Ų91.774%0.73848%0.484SS*.SBendtrans-126.1137.9-179.2-67.7171.8000110.6I635L633-I635 PolarHBondContact O-N 2.88Å
634P49.3Very low69.6Low128 Ų12889.7 Ų89.783%0.83147%0.472SS*.  trans-67.6113.8169.528.5-32000108.8D636P634-D636 PolarHBondContact O-N 3.44Å
635I53.4Low69.7Low82 Ų8293.2 Ų93.242%0.42148%0.483SS..  trans-78.8113.8175.6-66.2175.5000107.7N631 L633 F637N631-I635 WeakPolarHBondContact ND2-CD1 3.31Å; L633-I635 PolarHBondContact O-N 2.88Å; I635-F637 VanDerWaalsContact C-N 3.32Å; I635-F637 HydrophobicContact CB-CD2 4.14Å; I635-F637 HydrophobicContact CB-CE2 3.77Å; I635-F637 HydrophobicContact CB-CZ 3.99Å; I635-F637 HydrophobicContact CD1-CZ 4.43Å; I635-F637 HydrophobicContact CG2-CD1 3.87Å; I635-F637 HydrophobicContact CG2-CD2 3.84Å; I635-F637 HydrophobicContact CG2-CE1 3.87Å; I635-F637 HydrophobicContact CG2-CE2 3.81Å; I635-F637 HydrophobicContact CG2-CG 3.86Å; I635-F637 HydrophobicContact CG2-CZ 3.83Å; I635-F637 WeakPolarHBondContact O-CD2 3.28Å; I635-F637 PolarHBondContact O-N 2.86Å; I635-F637 VanDerWaalsContact O-N 3.07Å
636D61.7Low69.6Low74 Ų7490.7 Ų90.740%0.39647%0.472SS..  trans-75.790163.7179.95.8000108.6P634 C638 K639P634-D636 PolarHBondContact O-N 3.44Å; D636-C638 PolarHBondContact O-N 3.43Å; D636-C638 VanDerWaalsContact O-N 3.15Å; D636-C638 PolarHBondContact OD1-N 2.99Å; D636-K639 HydrophobicContact CB-CD 4.07Å; D636-K639 HydrophobicContact CB-CG 4.07Å; D636-K639 WeakPolarHBondContact O-CB 3.28Å; D636-K639 PolarHBondContact O-N 3.5Å; D636-K639 VanDerWaalsContact O-N 3.14Å; D636-K639 WeakPolarHBondContact OD2-CE 3.2Å; D636-K639 WeakPolarHBondContact OD2-CG 3.29Å
637F62.2Low69.6Low62 Ų6287.5 Ų87.527%0.27246%0.46SS..G310 helixtrans-60.9-18.9-177.6-75.1-84.6000113.5I635 G655 Y657I635-F637 VanDerWaalsContact C-N 3.32Å; I635-F637 HydrophobicContact CB-CD2 4.14Å; I635-F637 HydrophobicContact CB-CE2 3.77Å; I635-F637 HydrophobicContact CB-CZ 3.99Å; I635-F637 HydrophobicContact CD1-CZ 4.43Å; I635-F637 HydrophobicContact CG2-CD1 3.87Å; I635-F637 HydrophobicContact CG2-CD2 3.84Å; I635-F637 HydrophobicContact CG2-CE1 3.87Å; I635-F637 HydrophobicContact CG2-CE2 3.81Å; I635-F637 HydrophobicContact CG2-CG 3.86Å; I635-F637 HydrophobicContact CG2-CZ 3.83Å; I635-F637 WeakPolarHBondContact O-CD2 3.28Å; I635-F637 PolarHBondContact O-N 2.86Å; I635-F637 VanDerWaalsContact O-N 3.07Å; F637-G655 WeakPolarHBondContact CD2-O 3.42Å; F637-G655 WeakPolarHBondContact CE2-O 3.44Å; F637-Y657 HydrophobicContact CB-CD1 3.67Å; F637-Y657 HydrophobicContact CB-CG 3.99Å; F637-Y657 AromaticContact CD1-CD1 3.87Å; F637-Y657 HydrophobicContact CD1-CD1 3.87Å; F637-Y657 HydrophobicContact CD1-CE1 4.13Å; F637-Y657 AromaticContact CG-CD1 3.8Å; F637-Y657 HydrophobicContact CG-CD1 3.8Å
638C71.7Confident69.7Low27 Ų2792.9 Ų92.918%0.18249%0.487CS..G310 helixtrans-91.35.8178.3-63.80000114.2D636 D640 C649 K650D636-C638 PolarHBondContact O-N 3.43Å; D636-C638 VanDerWaalsContact O-N 3.15Å; D636-C638 PolarHBondContact OD1-N 2.99Å; C638-D640 VanDerWaalsContact C-N 3.25Å; C638-D640 PolarHBondContact O-N 2.85Å; C638-C649 WeakPolarHBondContact CA-SG 3.24Å; C638-C649 HydrophobicContact CB-CB 3.74Å; C638-C649 WeakPolarHBondContact CB-SG 3.21Å; C638-C649 WeakPolarHBondContact SG-CB 3.47Å; C638-C649 CovalentContact SG-SG 2.05Å; C638-C649 PolarHBondContact SG-SG 2.86Å; C638-K650 PolarHBondContact SG-N 3.04Å
639K69.6Low69.8Low171 Ų17189.5 Ų89.574%0.74347%0.471SS*.G310 helixtrans-66.2-27.5166.5-79.9179.7178.7176.10113.4D636D636-K639 HydrophobicContact CB-CD 4.07Å; D636-K639 HydrophobicContact CB-CG 4.07Å; D636-K639 WeakPolarHBondContact O-CB 3.28Å; D636-K639 PolarHBondContact O-N 3.5Å; D636-K639 VanDerWaalsContact O-N 3.14Å; D636-K639 WeakPolarHBondContact OD2-CE 3.2Å; D636-K639 WeakPolarHBondContact OD2-CG 3.29Å
640D66.8Low70Confident90 Ų9089 Ų8948%0.48147%0.467SS..  trans-96.899.4171.4-166.8-21.8000109.4C638 S642 I643C638-D640 VanDerWaalsContact C-N 3.25Å; C638-D640 PolarHBondContact O-N 2.85Å; D640-S642 VanDerWaalsContact CG-OG 3.29Å; D640-S642 PolarHBondContact O-N 3.32Å; D640-S642 VanDerWaalsContact OD1-CB 3.26Å; D640-S642 WeakPolarHBondContact OD1-CB 3.42Å; D640-S642 PolarHBondContact OD1-N 2.83Å; D640-S642 PolarHBondContact OD1-OG 3.07Å; D640-S642 PolarHBondContact OD2-OG 2.92Å; D640-I643 WeakPolarHBondContact O-CB 3.46Å; D640-I643 WeakPolarHBondContact O-CG2 3.03Å; D640-I643 PolarHBondContact O-N 2.69Å
641T63.1Low70.3Confident120 Ų12084.2 Ų84.274%0.73646%0.46SS*.G310 helixtrans-67.7-13.6179.851.40000113.2I643T641-I643 PolarHBondContact O-N 3.3Å
642S71.4Confident70.8Confident77 Ų7783.6 Ų83.654%0.53846%0.456SS..G310 helixtrans-71.3-18.7174.875.50000113D640 C644 N645D640-S642 VanDerWaalsContact CG-OG 3.29Å; D640-S642 PolarHBondContact O-N 3.32Å; D640-S642 VanDerWaalsContact OD1-CB 3.26Å; D640-S642 WeakPolarHBondContact OD1-CB 3.42Å; D640-S642 PolarHBondContact OD1-N 2.83Å; D640-S642 PolarHBondContact OD1-OG 3.07Å; D640-S642 PolarHBondContact OD2-OG 2.92Å; S642-C644 PolarHBondContact O-N 3.15Å; S642-N645 PolarHBondContact O-N 2.82Å; S642-N645 VanDerWaalsContact O-N 3.09Å
643I80.6Confident71.1Confident35 Ų3586.9 Ų86.918%0.17946%0.463CS..G310 helixtrans-61.4-22.7-173.2-147.9168.5000113.4D640 T641 C649 Y657 N669D640-I643 WeakPolarHBondContact O-CB 3.46Å; D640-I643 WeakPolarHBondContact O-CG2 3.03Å; D640-I643 PolarHBondContact O-N 2.69Å; T641-I643 PolarHBondContact O-N 3.3Å; I643-C649 HydrophobicContact CG2-CB 4.28Å; I643-Y657 HydrophobicContact CD1-CD1 4.22Å; I643-Y657 HydrophobicContact CD1-CD2 4.38Å; I643-Y657 HydrophobicContact CD1-CE1 3.7Å; I643-Y657 HydrophobicContact CD1-CE2 3.89Å; I643-Y657 HydrophobicContact CG1-CE1 4.48Å; I643-Y657 HydrophobicContact CG1-CE2 3.88Å; I643-Y657 HydrophobicContact CG2-CD2 4.18Å; I643-Y657 HydrophobicContact CG2-CE2 4.13Å; I643-N669 WeakPolarHBondContact O-CB 3.4Å; I643-N669 VanDerWaalsContact O-CG 3.26Å; I643-N669 PolarHBondContact O-ND2 2.87Å
644C81.9Confident71.3Confident0 Ų088.6 Ų88.60%047%0.467CS..G310 helixtrans-11013.9179.8-65.90000114.6S642 K646 G647 C649 C659 N669 C670S642-C644 PolarHBondContact O-N 3.15Å; C644-K646 PolarHBondContact O-N 2.04Å; C644-G647 VanDerWaalsContact CB-O 3.29Å; C644-G647 WeakPolarHBondContact CB-O 3.44Å; C644-G647 PolarHBondContact O-N 3.47Å; C644-C649 WeakPolarHBondContact SG-CA 3.41Å; C644-C649 WeakPolarHBondContact SG-CB 3.02Å; C644-C659 WeakPolarHBondContact CA-SG 3.05Å; C644-C659 HydrophobicContact CB-CB 3.65Å; C644-C659 WeakPolarHBondContact CB-SG 3.4Å; C644-C659 VanDerWaalsContact SG-CA 3.55Å; C644-C659 WeakPolarHBondContact SG-CB 3.39Å; C644-C659 CovalentContact SG-SG 2.03Å; C644-C659 PolarHBondContact SG-SG 2.95Å; C644-N669 CarbonylContact C-O 3.51Å; C644-N669 WeakPolarHBondContact CA-O 3.46Å; C644-N669 VanDerWaalsContact O-O 3.08Å; C644-C670 WeakPolarHBondContact O-CB 3.48Å
645N82.2Confident71.9Confident105 Ų10584.4 Ų84.456%0.56145%0.448SS*.THydrogen-bonded Turntrans51.9-82.7-177.9-70.7-75.1000115.1S642 N669S642-N645 PolarHBondContact O-N 2.82Å; S642-N645 VanDerWaalsContact O-N 3.09Å; N645-N669 WeakPolarHBondContact CB-O 3.47Å; N645-N669 PolarHBondContact N-O 2.93Å; N645-N669 PolarHBondContact ND2-O 3.39Å
646K78.7Confident72.5Confident137 Ų13780.6 Ų80.660%0.59643%0.428SS*.THydrogen-bonded Turntrans-118.8-1.7179.4-62.2-176.8-176.9-179.90113.7C644 P662 Y665C644-K646 PolarHBondContact O-N 2.04Å; K646-P662 HydrophobicContact CB-CG 4.1Å; K646-P662 WeakPolarHBondContact O-CD 3.33Å; K646-Y665 HydrophobicContact CD-CD1 4.4Å; K646-Y665 HydrophobicContact CD-CE1 3.8Å; K646-Y665 HydrophobicContact CD-CE2 4.21Å; K646-Y665 PolarHBondContact NZ-OH 3.39Å
647G82.4Confident73.5Confident16 Ų1680 Ų8017%0.16542%0.421CS..SBendtrans-98.9171178.500000114C644 L660C644-G647 VanDerWaalsContact CB-O 3.29Å; C644-G647 WeakPolarHBondContact CB-O 3.44Å; C644-G647 PolarHBondContact O-N 3.47Å; G647-L660 CarbonylContact C-O 3.58Å; G647-L660 WeakPolarHBondContact CA-O 3.46Å
648I86.5Confident74.5Confident112 Ų11282.2 Ų82.257%0.57443%0.429SS*.EExtended strand (participates in β ladder)trans-92.7119.1-178.4-54.4170.8000109.3L660I648-L660 HydrophobicContact CB-CB 4.27Å; I648-L660 PolarHBondContact N-O 3.07Å; I648-L660 PolarHBondContact O-N 2.98Å
649C85.5Confident75.2Confident26 Ų2681.9 Ų81.918%0.17643%0.426CS..EExtended strand (participates in β ladder)trans-69.9137.6172.6-168.60000111.3C638 I643 C644C638-C649 WeakPolarHBondContact CA-SG 3.24Å; C638-C649 HydrophobicContact CB-CB 3.74Å; C638-C649 WeakPolarHBondContact CB-SG 3.21Å; C638-C649 WeakPolarHBondContact SG-CB 3.47Å; C638-C649 CovalentContact SG-SG 2.05Å; C638-C649 PolarHBondContact SG-SG 2.86Å; I643-C649 HydrophobicContact CG2-CB 4.28Å; C644-C649 WeakPolarHBondContact SG-CA 3.41Å; C644-C649 WeakPolarHBondContact SG-CB 3.02Å
650K83.3Confident75.9Confident98 Ų9877.5 Ų77.543%0.42641%0.41SS..EExtended strand (participates in β ladder)trans-136.3137167-70.4-163.4174.3-172.10111.1C638 Y657 Y658 L660C638-K650 PolarHBondContact SG-N 3.04Å; K650-Y657 CarbonylContact O-C 3.59Å; K650-Y657 VanDerWaalsContact O-CA 3.28Å; K650-Y657 WeakPolarHBondContact O-CA 3.37Å; K650-Y658 HydrophobicContact CB-CD1 4.2Å; K650-Y658 HydrophobicContact CB-CD2 4.27Å; K650-Y658 HydrophobicContact CB-CE1 3.64Å; K650-Y658 HydrophobicContact CB-CE2 3.73Å; K650-Y658 HydrophobicContact CB-CG 4.49Å; K650-Y658 HydrophobicContact CD-CE2 4.11Å; K650-Y658 WeakPolarHBondContact CD-OH 3.15Å; K650-Y658 HydrophobicContact CG-CE2 4.34Å; K650-Y658 PolarHBondContact N-O 3.19Å; K650-Y658 VanDerWaalsContact O-CD1 3.28Å; K650-Y658 WeakPolarHBondContact O-CD1 3.1Å; K650-Y658 PolarHBondContact O-N 3.18Å; K650-L660 HydrophobicContact CD-CD1 3.91Å; K650-L660 HydrophobicContact CG-CD1 4.39Å
651S75.7Confident76.7Confident71 Ų7175.3 Ų75.350%0.49740%0.402SS..EExtended strand (participates in β ladder)trans-70.6144.6173.3-28.60000110.5G656S651-G656 WeakPolarHBondContact CA-O 3.08Å
652D71.6Confident77.6Confident54 Ų5472 Ų7229%0.28938%0.382SS..  trans-95.1171.4171.477.835.4000113Q654 G655 G656 Y658D652-Q654 PolarHBondContact O-N 2.88Å; D652-Q654 VanDerWaalsContact OD1-C 3.31Å; D652-Q654 VanDerWaalsContact OD1-CA 3.29Å; D652-Q654 WeakPolarHBondContact OD1-CA 3.45Å; D652-Q654 WeakPolarHBondContact OD1-CB 3.03Å; D652-Q654 PolarHBondContact OD1-N 3.33Å; D652-G655 PolarHBondContact OD1-N 3.15Å; D652-G656 VanDerWaalsContact CG-N 3.32Å; D652-G656 PolarHBondContact N-O 3.1Å; D652-G656 PolarHBondContact OD1-N 3.03Å; D652-G656 VanDerWaalsContact OD2-CA 3.23Å; D652-G656 WeakPolarHBondContact OD2-CA 3.43Å; D652-G656 PolarHBondContact OD2-N 3.39Å; D652-Y658 HydrophobicContact CB-CD1 4.3Å; D652-Y658 HydrophobicContact CB-CE1 4.49Å
653Q61.6Low77.6Confident198 Ų19875.6 Ų75.693%0.92540%0.401SS*.THydrogen-bonded Turntrans-74-6.8-177.7-67.6-84.7-58.100114
654Q58.4Low76.9Confident177 Ų17775.5 Ų75.583%0.82741%0.408SS*.THydrogen-bonded Turntrans-1132.9-176.3-71.2141.636.200112.3D652D652-Q654 PolarHBondContact O-N 2.88Å; D652-Q654 VanDerWaalsContact OD1-C 3.31Å; D652-Q654 VanDerWaalsContact OD1-CA 3.29Å; D652-Q654 WeakPolarHBondContact OD1-CA 3.45Å; D652-Q654 WeakPolarHBondContact OD1-CB 3.03Å; D652-Q654 PolarHBondContact OD1-N 3.33Å
655G61.4Low76.7Confident40 Ų4079.3 Ų79.341%0.41242%0.423SS..SBendtrans92.916.5177.700000114.6F637 D652F637-G655 WeakPolarHBondContact CD2-O 3.42Å; F637-G655 WeakPolarHBondContact CE2-O 3.44Å; D652-G655 PolarHBondContact OD1-N 3.15Å
656G67.2Low76.3Confident2 Ų277.1 Ų77.12%0.02141%0.413CS..  trans-98.5-16417100000113.9Y620 S651 D652Y620-G656 WeakPolarHBondContact OH-CA 3.04Å; S651-G656 WeakPolarHBondContact CA-O 3.08Å; D652-G656 VanDerWaalsContact CG-N 3.32Å; D652-G656 PolarHBondContact N-O 3.1Å; D652-G656 PolarHBondContact OD1-N 3.03Å; D652-G656 VanDerWaalsContact OD2-CA 3.23Å; D652-G656 WeakPolarHBondContact OD2-CA 3.43Å; D652-G656 PolarHBondContact OD2-N 3.39Å
657Y81.6Confident76.1Confident63 Ų6371.9 Ų71.925%0.24740%0.399CS..EExtended strand (participates in β ladder)trans-139.4158.8173.672.6-80.6000111.9F637 I643 K650 N669F637-Y657 HydrophobicContact CB-CD1 3.67Å; F637-Y657 HydrophobicContact CB-CG 3.99Å; F637-Y657 AromaticContact CD1-CD1 3.87Å; F637-Y657 HydrophobicContact CD1-CD1 3.87Å; F637-Y657 HydrophobicContact CD1-CE1 4.13Å; F637-Y657 AromaticContact CG-CD1 3.8Å; F637-Y657 HydrophobicContact CG-CD1 3.8Å; I643-Y657 HydrophobicContact CD1-CD1 4.22Å; I643-Y657 HydrophobicContact CD1-CD2 4.38Å; I643-Y657 HydrophobicContact CD1-CE1 3.7Å; I643-Y657 HydrophobicContact CD1-CE2 3.89Å; I643-Y657 HydrophobicContact CG1-CE1 4.48Å; I643-Y657 HydrophobicContact CG1-CE2 3.88Å; I643-Y657 HydrophobicContact CG2-CD2 4.18Å; I643-Y657 HydrophobicContact CG2-CE2 4.13Å; K650-Y657 CarbonylContact O-C 3.59Å; K650-Y657 VanDerWaalsContact O-CA 3.28Å; K650-Y657 WeakPolarHBondContact O-CA 3.37Å; Y657-N669 PolarHBondContact OH-ND2 3.44Å
658Y83.7Confident76Confident108 Ų10876.3 Ų76.342%0.42442%0.422SS..EExtended strand (participates in β ladder)trans-139.1152.6167.861.7-81.7000110.4K650 D652 L660K650-Y658 HydrophobicContact CB-CD1 4.2Å; K650-Y658 HydrophobicContact CB-CD2 4.27Å; K650-Y658 HydrophobicContact CB-CE1 3.64Å; K650-Y658 HydrophobicContact CB-CE2 3.73Å; K650-Y658 HydrophobicContact CB-CG 4.49Å; K650-Y658 HydrophobicContact CD-CE2 4.11Å; K650-Y658 WeakPolarHBondContact CD-OH 3.15Å; K650-Y658 HydrophobicContact CG-CE2 4.34Å; K650-Y658 PolarHBondContact N-O 3.19Å; K650-Y658 VanDerWaalsContact O-CD1 3.28Å; K650-Y658 WeakPolarHBondContact O-CD1 3.1Å; K650-Y658 PolarHBondContact O-N 3.18Å; D652-Y658 HydrophobicContact CB-CD1 4.3Å; D652-Y658 HydrophobicContact CB-CE1 4.49Å; Y658-L660 HydrophobicContact CD2-CD2 4.29Å; Y658-L660 HydrophobicContact CE2-CD2 4.09Å; Y658-L660 HydrophobicContact CE2-CG 4.29Å
659C86.8Confident76Confident20 Ų2072.9 Ų72.914%0.13541%0.405CS..EExtended strand (participates in β ladder)trans-108.5128.8-179.5-61.10000111C644 V668C644-C659 WeakPolarHBondContact CA-SG 3.05Å; C644-C659 HydrophobicContact CB-CB 3.65Å; C644-C659 WeakPolarHBondContact CB-SG 3.4Å; C644-C659 VanDerWaalsContact SG-CA 3.55Å; C644-C659 WeakPolarHBondContact SG-CB 3.39Å; C644-C659 CovalentContact SG-SG 2.03Å; C644-C659 PolarHBondContact SG-SG 2.95Å; C659-V668 WeakPolarHBondContact CB-O 3.25Å; C659-V668 PolarHBondContact SG-O 3.16Å; C659-V668 VanDerWaalsContact SG-O 3.4Å
660L84.3Confident76Confident78 Ų7871.7 Ų71.741%0.40840%0.397SS..EExtended strand (participates in β ladder)trans-90.2101.1170.3-62.6173.7000108.8G647 I648 K650 Y658G647-L660 CarbonylContact C-O 3.58Å; G647-L660 WeakPolarHBondContact CA-O 3.46Å; I648-L660 HydrophobicContact CB-CB 4.27Å; I648-L660 PolarHBondContact N-O 3.07Å; I648-L660 PolarHBondContact O-N 2.98Å; K650-L660 HydrophobicContact CD-CD1 3.91Å; K650-L660 HydrophobicContact CG-CD1 4.39Å; Y658-L660 HydrophobicContact CD2-CD2 4.29Å; Y658-L660 HydrophobicContact CE2-CD2 4.09Å; Y658-L660 HydrophobicContact CE2-CG 4.29Å
661C83.4Confident75.9Confident44 Ų4472 Ų7230%0.29740%0.4SS..PPolyproline II helixtrans-78142.4-175.6-54.40000112.7Y665 C670C661-Y665 WeakPolarHBondContact CB-O 3.5Å; C661-C670 WeakPolarHBondContact CA-SG 3.07Å; C661-C670 HydrophobicContact CB-CB 3.78Å; C661-C670 WeakPolarHBondContact CB-SG 3.03Å; C661-C670 WeakPolarHBondContact SG-CA 3.38Å; C661-C670 WeakPolarHBondContact SG-CB 3.39Å; C661-C670 CovalentContact SG-SG 2.04Å; C661-C670 PolarHBondContact SG-SG 3.39Å
662P80.8Confident76Confident51 Ų5171.9 Ų71.933%0.33140%0.396SS..PPolyproline II helixtrans-69.8160.5172.530.5-34.6000111K646 G664 Y665K646-P662 HydrophobicContact CB-CG 4.1Å; K646-P662 WeakPolarHBondContact O-CD 3.33Å; P662-G664 PolarHBondContact O-N 2.78Å; P662-Y665 HydrophobicContact CG-CD2 3.8Å; P662-Y665 HydrophobicContact CG-CG 4.23Å; P662-Y665 PolarHBondContact O-N 3.5Å
663V71.5Confident75.7Confident153 Ų15371.8 Ų71.893%0.92740%0.403SS*.THydrogen-bonded Turntrans-51.3131.8173.1-179.60000109.3
664G66.1Low75.9Confident32 Ų3266.8 Ų66.833%0.3338%0.376SS..THydrogen-bonded Turntrans912.6-173.400000115.5P662 Y674P662-G664 PolarHBondContact O-N 2.78Å; G664-Y674 VanDerWaalsContact C-CB 3.49Å; G664-Y674 PolarHBondContact O-N 2.8Å
665Y77.5Confident76.2Confident81 Ų8163.2 Ų63.232%0.31836%0.358SS..EExtended strand (participates in β ladder)trans-134.2149.9179.7-65.9-96.5000113.3K646 C661 P662 V672K646-Y665 HydrophobicContact CD-CD1 4.4Å; K646-Y665 HydrophobicContact CD-CE1 3.8Å; K646-Y665 HydrophobicContact CD-CE2 4.21Å; K646-Y665 PolarHBondContact NZ-OH 3.39Å; C661-Y665 WeakPolarHBondContact CB-O 3.5Å; P662-Y665 HydrophobicContact CG-CD2 3.8Å; P662-Y665 HydrophobicContact CG-CG 4.23Å; P662-Y665 PolarHBondContact O-N 3.5Å; Y665-V672 CarbonylContact C-O 3.56Å; Y665-V672 WeakPolarHBondContact CA-O 3.42Å
666T75.3Confident76.2Confident58 Ų5862 Ų6236%0.35634%0.342SS..EExtended strand (participates in β ladder)trans-153.1178.2-173.11600000108.9C670 E671 V672 Y674T666-C670 CarbonylContact O-C 3.37Å; T666-C670 VanDerWaalsContact O-C 3.27Å; T666-C670 VanDerWaalsContact O-CA 3.28Å; T666-C670 WeakPolarHBondContact O-CA 3.46Å; T666-E671 PolarHBondContact O-N 2.85Å; T666-V672 HydrophobicContact CG2-CB 4.02Å; T666-V672 HydrophobicContact CG2-CG1 4.03Å; T666-V672 WeakPolarHBondContact CG2-O 3.42Å; T666-V672 PolarHBondContact N-O 2.69Å; T666-V672 WeakPolarHBondContact O-CA 3.21Å; T666-V672 WeakPolarHBondContact O-CB 3.37Å; T666-V672 PolarHBondContact O-N 3.49Å; T666-V672 VanDerWaalsContact O-O 3.12Å; T666-Y674 HydrophobicContact CG2-CD2 4.08Å; T666-Y674 HydrophobicContact CG2-CG 4.5Å
667G72.7Confident76.1Confident28 Ų2863.9 Ų63.929%0.28936%0.355SS..SBendtrans97.2168-169.200000112.5N669 E671G667-N669 PolarHBondContact O-N 3.12Å; G667-E671 VanDerWaalsContact CA-OE1 3.29Å; G667-E671 WeakPolarHBondContact CA-OE1 3.29Å; G667-E671 WeakPolarHBondContact CA-OE2 3.38Å
668V81.8Confident75.1Confident109 Ų10967.8 Ų67.866%0.66138%0.376SS*.THydrogen-bonded Turntrans-68.9-30-175.3-173.40000111.1C659 E671C659-V668 WeakPolarHBondContact CB-O 3.25Å; C659-V668 PolarHBondContact SG-O 3.16Å; C659-V668 VanDerWaalsContact SG-O 3.4Å; V668-E671 PolarHBondContact N-OE1 2.79Å; V668-E671 PolarHBondContact N-OE2 3.38Å
669N86.3Confident73.8Confident39 Ų3966 Ų6621%0.20938%0.379CS..THydrogen-bonded Turntrans-120.819.4-173.7-66.751.3000110.4I643 C644 N645 Y657 G667 E671I643-N669 WeakPolarHBondContact O-CB 3.4Å; I643-N669 VanDerWaalsContact O-CG 3.26Å; I643-N669 PolarHBondContact O-ND2 2.87Å; C644-N669 CarbonylContact C-O 3.51Å; C644-N669 WeakPolarHBondContact CA-O 3.46Å; C644-N669 VanDerWaalsContact O-O 3.08Å; N645-N669 WeakPolarHBondContact CB-O 3.47Å; N645-N669 PolarHBondContact N-O 2.93Å; N645-N669 PolarHBondContact ND2-O 3.39Å; Y657-N669 PolarHBondContact OH-ND2 3.44Å; G667-N669 PolarHBondContact O-N 3.12Å; N669-E671 VanDerWaalsContact CA-OE2 3.24Å; N669-E671 WeakPolarHBondContact CA-OE2 3.48Å; N669-E671 WeakPolarHBondContact CB-OE2 3.42Å; N669-E671 PolarHBondContact N-OE2 2.95Å; N669-E671 PolarHBondContact O-N 3.3Å
670C84.5Confident72.5Confident2 Ų274.6 Ų74.61%0.01442%0.417CS..SBendtrans56.430.8-175.2-460000114.6C644 C661 T666C644-C670 WeakPolarHBondContact O-CB 3.48Å; C661-C670 WeakPolarHBondContact CA-SG 3.07Å; C661-C670 HydrophobicContact CB-CB 3.78Å; C661-C670 WeakPolarHBondContact CB-SG 3.03Å; C661-C670 WeakPolarHBondContact SG-CA 3.38Å; C661-C670 WeakPolarHBondContact SG-CB 3.39Å; C661-C670 CovalentContact SG-SG 2.04Å; C661-C670 PolarHBondContact SG-SG 3.39Å; T666-C670 CarbonylContact O-C 3.37Å; T666-C670 VanDerWaalsContact O-C 3.27Å; T666-C670 VanDerWaalsContact O-CA 3.28Å; T666-C670 WeakPolarHBondContact O-CA 3.46Å
671E82.2Confident71.8Confident104 Ų10472.5 Ų72.549%0.48641%0.406SS..  trans-80.5-19.3-176.372.4-74.8-179.400114.2T666 G667 V668 N669T666-E671 PolarHBondContact O-N 2.85Å; G667-E671 VanDerWaalsContact CA-OE1 3.29Å; G667-E671 WeakPolarHBondContact CA-OE1 3.29Å; G667-E671 WeakPolarHBondContact CA-OE2 3.38Å; V668-E671 PolarHBondContact N-OE1 2.79Å; V668-E671 PolarHBondContact N-OE2 3.38Å; N669-E671 VanDerWaalsContact CA-OE2 3.24Å; N669-E671 WeakPolarHBondContact CA-OE2 3.48Å; N669-E671 WeakPolarHBondContact CB-OE2 3.42Å; N669-E671 PolarHBondContact N-OE2 2.95Å; N669-E671 PolarHBondContact O-N 3.3Å
672V76.4Confident71.2Confident69 Ų6971.1 Ų71.142%0.41840%0.397SS..EExtended strand (participates in β ladder)trans-101127.6-176.6-172.90000109.7Y665 T666Y665-V672 CarbonylContact C-O 3.56Å; Y665-V672 WeakPolarHBondContact CA-O 3.42Å; T666-V672 HydrophobicContact CG2-CB 4.02Å; T666-V672 HydrophobicContact CG2-CG1 4.03Å; T666-V672 WeakPolarHBondContact CG2-O 3.42Å; T666-V672 PolarHBondContact N-O 2.69Å; T666-V672 WeakPolarHBondContact O-CA 3.21Å; T666-V672 WeakPolarHBondContact O-CB 3.37Å; T666-V672 PolarHBondContact O-N 3.49Å; T666-V672 VanDerWaalsContact O-O 3.12Å
673A67.3Low70.7Confident52 Ų5270.4 Ų70.443%0.4339%0.393SS..EExtended strand (participates in β ladder)trans-70.6130.2168.500000110K675A673-K675 PolarHBondContact O-N 2.89Å
674Y65.7Low70.9Confident92 Ų9270.8 Ų70.836%0.36139%0.388SS..  trans-68.4104.3177.7-178-101.2000109.9G664 T666 P676G664-Y674 VanDerWaalsContact C-CB 3.49Å; G664-Y674 PolarHBondContact O-N 2.8Å; T666-Y674 HydrophobicContact CG2-CD2 4.08Å; T666-Y674 HydrophobicContact CG2-CG 4.5Å; Y674-P676 HydrophobicContact CD1-CG 4.09Å; Y674-P676 HydrophobicContact CE1-CB 4.08Å; Y674-P676 HydrophobicContact CE1-CG 3.75Å
675K63.1Low71.3Confident103 Ų10370.8 Ų70.845%0.44838%0.381SS..  trans-104.7108.5174.1-69175.6-179178.40108.5A673 C677 E678A673-K675 PolarHBondContact O-N 2.89Å; K675-C677 PolarHBondContact O-N 3.45Å; K675-E678 HydrophobicContact CB-CB 3.97Å; K675-E678 HydrophobicContact CD-CB 4.24Å; K675-E678 HydrophobicContact CD-CG 4.2Å; K675-E678 WeakPolarHBondContact CD-OE1 3.48Å; K675-E678 WeakPolarHBondContact CD-OE2 3.4Å; K675-E678 WeakPolarHBondContact CE-OE1 3.47Å; K675-E678 IonicContact NZ-OE1 3.7Å; K675-E678 PolarHBondContact NZ-OE1 2.96Å; K675-E678 IonicContact NZ-OE2 3.78Å; K675-E678 PolarHBondContact NZ-OE2 3.15Å; K675-E678 PolarHBondContact O-N 3.35Å
676P61.5Low71Confident13 Ų1367.6 Ų67.68%0.08437%0.372CS..THydrogen-bonded Turntrans-62.5-13.8-168.2-21.429.6000115.9Y674 L681 C688 N701 H702Y674-P676 HydrophobicContact CD1-CG 4.09Å; Y674-P676 HydrophobicContact CE1-CB 4.08Å; Y674-P676 HydrophobicContact CE1-CG 3.75Å; P676-L681 WeakPolarHBondContact O-CD1 3.45Å; P676-C688 PolarHBondContact O-SG 2.64Å; P676-N701 WeakPolarHBondContact CB-O 3.35Å; P676-N701 HydrophobicContact CG-CB 4.27Å; P676-N701 VanDerWaalsContact CG-O 3.31Å; P676-N701 WeakPolarHBondContact CG-O 3.44Å; P676-H702 HydrophobicContact CB-CB 3.76Å
677C65.2Low71.3Confident42 Ų4269.2 Ų69.228%0.28438%0.382SS..THydrogen-bonded Turntrans-126.111.9-176.8-62.50000114.8K675 C688K675-C677 PolarHBondContact O-N 3.45Å; C677-C688 WeakPolarHBondContact CA-SG 3.4Å; C677-C688 HydrophobicContact CB-CB 3.57Å; C677-C688 WeakPolarHBondContact CB-SG 3.34Å; C677-C688 WeakPolarHBondContact SG-CB 3.29Å; C677-C688 PolarHBondContact SG-O 3.49Å; C677-C688 CovalentContact SG-SG 2.04Å; C677-C688 PolarHBondContact SG-SG 3.16Å
678E60.7Low71.5Confident146 Ų14669.5 Ų69.568%0.68238%0.379SS*.SBendtrans-91.62.5172.7-108.7175.5-13400113.4K675K675-E678 HydrophobicContact CB-CB 3.97Å; K675-E678 HydrophobicContact CD-CB 4.24Å; K675-E678 HydrophobicContact CD-CG 4.2Å; K675-E678 WeakPolarHBondContact CD-OE1 3.48Å; K675-E678 WeakPolarHBondContact CD-OE2 3.4Å; K675-E678 WeakPolarHBondContact CE-OE1 3.47Å; K675-E678 IonicContact NZ-OE1 3.7Å; K675-E678 PolarHBondContact NZ-OE1 2.96Å; K675-E678 IonicContact NZ-OE2 3.78Å; K675-E678 PolarHBondContact NZ-OE2 3.15Å; K675-E678 PolarHBondContact O-N 3.35Å
679S57Low71.2Confident70 Ų7066.6 Ų66.649%0.4936%0.36SS..SBendtrans-116.8151.4167.658.20000110.1L681S679-L681 PolarHBondContact O-N 2.85Å; S679-L681 VanDerWaalsContact OG-CD1 3.29Å; S679-L681 WeakPolarHBondContact OG-CD1 3.28Å
680Q59.9Low70.2Confident201 Ų20170.9 Ų70.994%0.93938%0.377SS*.  trans-7466.2-177.7-64.3176.4-66.200111.3
681L68.9Low69.1Low33 Ų3373.9 Ų73.917%0.17339%0.392CS..  trans-78.2-33.2179.2-78.2157.5000112P676 S679 R714P676-L681 WeakPolarHBondContact O-CD1 3.45Å; S679-L681 PolarHBondContact O-N 2.85Å; S679-L681 VanDerWaalsContact OG-CD1 3.29Å; S679-L681 WeakPolarHBondContact OG-CD1 3.28Å; L681-R714 VanDerWaalsContact O-CD 3.23Å; L681-R714 WeakPolarHBondContact O-CD 3.27Å; L681-R714 WeakPolarHBondContact O-CG 3.02Å
682C70.6Confident67.6Low16 Ų1675.2 Ų75.211%0.10840%0.403CS..SBendtrans-89.6145.4168.1-47.40000110.3C688 C704C682-C688 VanDerWaalsContact SG-CA 3.59Å; C682-C704 WeakPolarHBondContact CA-SG 3.47Å; C682-C704 HydrophobicContact CB-CB 3.87Å; C682-C704 WeakPolarHBondContact CB-SG 3.38Å; C682-C704 VanDerWaalsContact SG-CA 3.51Å; C682-C704 WeakPolarHBondContact SG-CB 3.32Å; C682-C704 CovalentContact SG-SG 2.03Å; C682-C704 PolarHBondContact SG-SG 3.44Å
683S70Confident66.4Low36 Ų3680.9 Ų80.925%0.25243%0.425SS..  trans-59.5164.9165.5-174.70000110.9N685 G686 R714 C715S683-N685 PolarHBondContact O-N 2.76Å; S683-N685 PolarHBondContact OG-ND2 2.64Å; S683-G686 PolarHBondContact O-N 2.87Å; S683-R714 WeakPolarHBondContact CB-O 3.42Å; S683-R714 PolarHBondContact N-O 2.03Å; S683-C715 VanDerWaalsContact CB-O 3.31Å; S683-C715 WeakPolarHBondContact CB-O 3.41Å
684I75.7Confident65.4Low161 Ų16183.9 Ų83.983%0.82644%0.438SS*.THydrogen-bonded Turntrans-55.1-14.5171.2-164.5167.1000113.4
685N74.8Confident64.1Low31 Ų3185.4 Ų85.417%0.16645%0.452CS..THydrogen-bonded Turntrans-92.818.3178-43.9-50000114.2S683 N707 W710 C715S683-N685 PolarHBondContact O-N 2.76Å; S683-N685 PolarHBondContact OG-ND2 2.64Å; N685-N707 WeakPolarHBondContact O-CB 3.35Å; N685-N707 VanDerWaalsContact O-CG 3.32Å; N685-N707 PolarHBondContact O-N 3.41Å; N685-W710 HydrophobicContact CB-CB 4.06Å; N685-W710 HydrophobicContact CB-CD2 3.57Å; N685-W710 HydrophobicContact CB-CE3 4.19Å; N685-W710 HydrophobicContact CB-CG 3.48Å; N685-W710 VanDerWaalsContact CB-CG 3.48Å; N685-W710 VanDerWaalsContact ND2-CD2 3.29Å; N685-W710 VanDerWaalsContact ND2-CE2 3.27Å; N685-W710 VanDerWaalsContact ND2-CE3 3.28Å; N685-W710 VanDerWaalsContact ND2-CH2 3.28Å; N685-W710 WeakPolarHBondContact ND2-CH2 3.14Å; N685-W710 VanDerWaalsContact ND2-CZ2 3.27Å; N685-W710 WeakPolarHBondContact ND2-CZ2 3.31Å; N685-W710 VanDerWaalsContact ND2-CZ3 3.28Å; N685-W710 WeakPolarHBondContact ND2-CZ3 3.34Å; N685-C715 HydrophobicContact CB-CB 4.39Å; N685-C715 PolarHBondContact ND2-O 3.42Å; N685-C715 WeakPolarHBondContact O-CB 3.26Å
686G72.7Confident63.1Low14 Ų1487 Ų8714%0.14447%0.465CS..EExtended strand (participates in β ladder)trans-163.9156.8175.600000115S683 I705S683-G686 PolarHBondContact O-N 2.87Å; G686-I705 CarbonylContact C-O 2.96Å; G686-I705 WeakPolarHBondContact CA-O 3.46Å
687V81.2Confident62.2Low92 Ų9294.4 Ų94.456%0.55850%0.503SS*.EExtended strand (participates in β ladder)trans-99.6133.3-178.1-177.20000109.6C704 I705V687-C704 WeakPolarHBondContact O-CA 3.48Å; V687-I705 PolarHBondContact N-O 3.45Å; V687-I705 PolarHBondContact O-N 3.38Å
688C77.1Confident61Low34 Ų3496 Ų9623%0.2351%0.514CS..EExtended strand (participates in β ladder)trans-81.4125.6174.8-174.20000110.6P676 C677 C682P676-C688 PolarHBondContact O-SG 2.64Å; C677-C688 WeakPolarHBondContact CA-SG 3.4Å; C677-C688 HydrophobicContact CB-CB 3.57Å; C677-C688 WeakPolarHBondContact CB-SG 3.34Å; C677-C688 WeakPolarHBondContact SG-CB 3.29Å; C677-C688 PolarHBondContact SG-O 3.49Å; C677-C688 CovalentContact SG-SG 2.04Å; C677-C688 PolarHBondContact SG-SG 3.16Å; C682-C688 VanDerWaalsContact SG-CA 3.59Å
689D74.3Confident60.6Low49 Ų4995.5 Ų95.526%0.26252%0.521SS..EExtended strand (participates in β ladder)trans-120147.6177.6-178.229.7000110.3H702 R703 I705D689-H702 CarbonylContact O-C 3.56Å; D689-H702 WeakPolarHBondContact O-CA 3.31Å; D689-R703 HydrophobicContact CB-CG 3.95Å; D689-R703 PolarHBondContact N-O 3.4Å; D689-R703 PolarHBondContact O-N 3.22Å; D689-R703 IonicContact OD2-CZ 2.95Å; D689-R703 IonicContact OD2-NE 2.69Å; D689-R703 PolarHBondContact OD2-NE 3.04Å; D689-R703 IonicContact OD2-NH2 2.65Å; D689-R703 PolarHBondContact OD2-NH2 3.09Å; D689-I705 HydrophobicContact CB-CD1 3.75Å; D689-I705 HydrophobicContact CB-CG1 4.11Å
690K66.4Low60.3Low128 Ų12896.7 Ų96.756%0.55752%0.522SS*.PPolyproline II helixtrans-94.6136.3-176.9-63.1175.1-171.9167.60109.5
691L59.9Low60.5Low65 Ų6590.1 Ų90.134%0.3449%0.493SS..PPolyproline II helixtrans-78.4142.1165.9-64.1168.9000108.4N701L691-N701 WeakPolarHBondContact CB-OD1 3.4Å; L691-N701 PolarHBondContact O-OD1 2.84Å
692N50.8Low60.4Low132 Ų13289.8 Ų89.871%0.70649%0.491SS*.PPolyproline II helixtrans-85.1153.9173-76.4-28.9000109.4T694N692-T694 PolarHBondContact O-N 2.86Å
693E50.9Low60.7Low188 Ų18895.3 Ų95.388%0.87951%0.509SS*.THydrogen-bonded Turntrans-73.526.2-164.7-55.7-178128.600115.3
694T47.3Very low61.1Low116 Ų11694.6 Ų94.671%0.71250%0.504SS*.THydrogen-bonded Turntrans-97.9-23.5179.145.90000114.3N692N692-T694 PolarHBondContact O-N 2.86Å
695D39.4Very low61.4Low124 Ų12491.1 Ų91.166%0.66349%0.486SS*.SBendtrans-124.2104.6-164.4-65.1-81.4000113.3
696D40.6Very low61.7Low135 Ų13591.6 Ų91.672%0.72249%0.492SS*.  trans65.9149.9170.3-160.227.1000118.8S698D696-S698 VanDerWaalsContact C-N 3.33Å; D696-S698 PolarHBondContact O-N 2.77Å; D696-S698 VanDerWaalsContact OD2-CB 3.28Å; D696-S698 WeakPolarHBondContact OD2-CB 3.19Å; D696-S698 PolarHBondContact OD2-OG 2.83Å
697I44.1Very low62Low169 Ų16994.6 Ų94.687%0.86750%0.504SS*.  trans-94.411.7-168.6-68.4167.3000111.3V699I697-V699 PolarHBondContact O-N 2.82Å
698S39.7Very low61.3Low75 Ų7594.8 Ų94.852%0.52452%0.516SS..SBendtrans-98.567.8-159.957.50000116.3D696 N700D696-S698 VanDerWaalsContact C-N 3.33Å; D696-S698 PolarHBondContact O-N 2.77Å; D696-S698 VanDerWaalsContact OD2-CB 3.28Å; D696-S698 WeakPolarHBondContact OD2-CB 3.19Å; D696-S698 PolarHBondContact OD2-OG 2.83Å; S698-N700 VanDerWaalsContact C-N 3.28Å; S698-N700 PolarHBondContact O-N 2.85Å
699V51Low60.7Low137 Ų13793.8 Ų93.883%0.8351%0.511SS*.SBendtrans68.9-27.2149.6-177.20000119I697I697-V699 PolarHBondContact O-N 2.82Å
700N51Low61Low95 Ų9595.6 Ų95.651%0.50851%0.514SS..  trans-126.295.8-177.2-74.1-72.5000112.9S698 H702S698-N700 VanDerWaalsContact C-N 3.28Å; S698-N700 PolarHBondContact O-N 2.85Å; N700-H702 PolarHBondContact O-N 2.87Å; N700-H702 PolarHBondContact OD1-CE1 2.03Å
701N64.5Low61.5Low62 Ų6292.7 Ų92.733%0.33251%0.508SS..  trans-80.941.9-179.1-157.48.3000113.9P676 L691P676-N701 WeakPolarHBondContact CB-O 3.35Å; P676-N701 HydrophobicContact CG-CB 4.27Å; P676-N701 VanDerWaalsContact CG-O 3.31Å; P676-N701 WeakPolarHBondContact CG-O 3.44Å; L691-N701 WeakPolarHBondContact CB-OD1 3.4Å; L691-N701 PolarHBondContact O-OD1 2.84Å
702H67.2Low62.3Low26 Ų2690.4 Ų90.412%0.1250%0.499CS..  trans-152.2153.5176.764.4-64.6000111.7P676 D689 N700P676-H702 HydrophobicContact CB-CB 3.76Å; D689-H702 CarbonylContact O-C 3.56Å; D689-H702 WeakPolarHBondContact O-CA 3.31Å; N700-H702 PolarHBondContact O-N 2.87Å; N700-H702 PolarHBondContact OD1-CE1 2.03Å
703R76.8Confident63.4Low133 Ų13389.5 Ų89.550%0.50250%0.501SS..EExtended strand (participates in β ladder)trans-130.5146.6167.165.1-177.9178-175.5-1.8110.3D689D689-R703 HydrophobicContact CB-CG 3.95Å; D689-R703 PolarHBondContact N-O 3.4Å; D689-R703 PolarHBondContact O-N 3.22Å; D689-R703 IonicContact OD2-CZ 2.95Å; D689-R703 IonicContact OD2-NE 2.69Å; D689-R703 PolarHBondContact OD2-NE 3.04Å; D689-R703 IonicContact OD2-NH2 2.65Å; D689-R703 PolarHBondContact OD2-NH2 3.09Å
704C78.1Confident64.6Low20 Ų2087.1 Ų87.114%0.13548%0.483CS..EExtended strand (participates in β ladder)trans-96.3116.7171.3-65.60000109.9C682 V687 P713C682-C704 WeakPolarHBondContact CA-SG 3.47Å; C682-C704 HydrophobicContact CB-CB 3.87Å; C682-C704 WeakPolarHBondContact CB-SG 3.38Å; C682-C704 VanDerWaalsContact SG-CA 3.51Å; C682-C704 WeakPolarHBondContact SG-CB 3.32Å; C682-C704 CovalentContact SG-SG 2.03Å; C682-C704 PolarHBondContact SG-SG 3.44Å; V687-C704 WeakPolarHBondContact O-CA 3.48Å; C704-P713 PolarHBondContact SG-O 3.41Å
705I81.1Confident66.2Low89 Ų8981.6 Ų81.646%0.45645%0.45SS..EExtended strand (participates in β ladder)trans-84.9111.2171.6-57.6177.2000107.2G686 V687 D689G686-I705 CarbonylContact C-O 2.96Å; G686-I705 WeakPolarHBondContact CA-O 3.46Å; V687-I705 PolarHBondContact N-O 3.45Å; V687-I705 PolarHBondContact O-N 3.38Å; D689-I705 HydrophobicContact CB-CD1 3.75Å; D689-I705 HydrophobicContact CB-CG1 4.11Å
706C80.9Confident68.1Low41 Ų4179.7 Ų79.728%0.27744%0.443SS..EExtended strand (participates in β ladder)trans-83.7142.2-173.7-55.60000113.1W710 C715C706-W710 HydrophobicContact CB-CB 4.15Å; C706-W710 WeakPolarHBondContact CB-O 3.19Å; C706-C715 WeakPolarHBondContact CA-SG 3.42Å; C706-C715 HydrophobicContact CB-CB 3.73Å; C706-C715 WeakPolarHBondContact CB-SG 3.43Å; C706-C715 WeakPolarHBondContact SG-CA 3.17Å; C706-C715 WeakPolarHBondContact SG-CB 3.31Å; C706-C715 CovalentContact SG-SG 2.04Å; C706-C715 PolarHBondContact SG-SG 2.95Å
707N79Confident69.9Low76 Ų7678.2 Ų78.241%0.40643%0.432SS..PPolyproline II helixtrans-65.6155.8171.4-62.3-11.5000109.9N685 G709 W710N685-N707 WeakPolarHBondContact O-CB 3.35Å; N685-N707 VanDerWaalsContact O-CG 3.32Å; N685-N707 PolarHBondContact O-N 3.41Å; N707-G709 PolarHBondContact O-N 2.82Å; N707-W710 PolarHBondContact O-N 3.47Å
708A66.7Low71.1Confident97 Ų9775.6 Ų75.680%0.80241%0.414SS*.THydrogen-bonded Turntrans-51.2131.817800000111.7
709G64.7Low72.3Confident13 Ų1374.5 Ų74.513%0.13440%0.404CS..THydrogen-bonded Turntrans87.44.2-174.400000115.7N707 K718 V719N707-G709 PolarHBondContact O-N 2.82Å; G709-K718 WeakPolarHBondContact O-CG 3.46Å; G709-V719 PolarHBondContact O-N 2.99Å
710W80.2Confident72.9Confident86 Ų8671.2 Ų71.233%0.32638%0.382SS..EExtended strand (participates in β ladder)trans-129.8151.5179.2-63.285.8000113.5N685 C706 N707 C715 E717 K718N685-W710 HydrophobicContact CB-CB 4.06Å; N685-W710 HydrophobicContact CB-CD2 3.57Å; N685-W710 HydrophobicContact CB-CE3 4.19Å; N685-W710 HydrophobicContact CB-CG 3.48Å; N685-W710 VanDerWaalsContact CB-CG 3.48Å; N685-W710 VanDerWaalsContact ND2-CD2 3.29Å; N685-W710 VanDerWaalsContact ND2-CE2 3.27Å; N685-W710 VanDerWaalsContact ND2-CE3 3.28Å; N685-W710 VanDerWaalsContact ND2-CH2 3.28Å; N685-W710 WeakPolarHBondContact ND2-CH2 3.14Å; N685-W710 VanDerWaalsContact ND2-CZ2 3.27Å; N685-W710 WeakPolarHBondContact ND2-CZ2 3.31Å; N685-W710 VanDerWaalsContact ND2-CZ3 3.28Å; N685-W710 WeakPolarHBondContact ND2-CZ3 3.34Å; C706-W710 HydrophobicContact CB-CB 4.15Å; C706-W710 WeakPolarHBondContact CB-O 3.19Å; N707-W710 PolarHBondContact O-N 3.47Å; W710-C715 HydrophobicContact CB-CB 4.4Å; W710-E717 CarbonylContact C-O 3.58Å; W710-E717 WeakPolarHBondContact CA-O 3.32Å; W710-K718 HydrophobicContact CE3-CB 4.39Å; W710-K718 HydrophobicContact CH2-CB 4.5Å; W710-K718 HydrophobicContact CZ3-CB 4.25Å
711T78.1Confident73.4Confident68 Ų6868.9 Ų68.942%0.41737%0.368SS..EExtended strand (participates in β ladder)trans-152.7-174.2-176.3-167.40000111.6C715 T716 E717 V719T711-C715 CarbonylContact O-C 3.27Å; T711-C715 VanDerWaalsContact O-CA 3.26Å; T711-C715 WeakPolarHBondContact O-CA 3.04Å; T711-T716 PolarHBondContact O-N 3.02Å; T711-E717 HydrophobicContact CG2-CB 3.73Å; T711-E717 PolarHBondContact N-O 3.11Å; T711-E717 PolarHBondContact O-N 2.94Å; T711-E717 VanDerWaalsContact O-N 3.14Å; T711-V719 HydrophobicContact CG2-CG2 3.7Å
712G76.2Confident73.5Confident16 Ų1667.9 Ų67.917%0.16537%0.365CS..THydrogen-bonded Turntrans79.6160.1-173.200000112.3R714 C715G712-R714 PolarHBondContact O-N 3.19Å; G712-C715 PolarHBondContact O-N 3.27Å
713P73.1Confident73.5Confident113 Ų11374.1 Ų74.173%0.73439%0.392SS*.THydrogen-bonded Turntrans-65.2-3.5-170.126.7-36.1000115.3C704C704-P713 PolarHBondContact SG-O 3.41Å
714R77.9Confident72.8Confident138 Ų13871.9 Ų71.952%0.52141%0.411SS..THydrogen-bonded Turntrans-129.310.3174.2-64-169.8170.1169.8-2113.8L681 S683 G712 T716L681-R714 VanDerWaalsContact O-CD 3.23Å; L681-R714 WeakPolarHBondContact O-CD 3.27Å; L681-R714 WeakPolarHBondContact O-CG 3.02Å; S683-R714 WeakPolarHBondContact CB-O 3.42Å; S683-R714 PolarHBondContact N-O 2.03Å; G712-R714 PolarHBondContact O-N 3.19Å; R714-T716 HydrophobicContact CB-CG2 3.93Å; R714-T716 PolarHBondContact O-N 3.13Å
715C79.4Confident71.7Confident0 Ų075.8 Ų75.80%043%0.43CS..THydrogen-bonded Turntrans56.837.1-176-46.70000113.2S683 N685 C706 W710 T711 G712S683-C715 VanDerWaalsContact CB-O 3.31Å; S683-C715 WeakPolarHBondContact CB-O 3.41Å; N685-C715 HydrophobicContact CB-CB 4.39Å; N685-C715 PolarHBondContact ND2-O 3.42Å; N685-C715 WeakPolarHBondContact O-CB 3.26Å; C706-C715 WeakPolarHBondContact CA-SG 3.42Å; C706-C715 HydrophobicContact CB-CB 3.73Å; C706-C715 WeakPolarHBondContact CB-SG 3.43Å; C706-C715 WeakPolarHBondContact SG-CA 3.17Å; C706-C715 WeakPolarHBondContact SG-CB 3.31Å; C706-C715 CovalentContact SG-SG 2.04Å; C706-C715 PolarHBondContact SG-SG 2.95Å; W710-C715 HydrophobicContact CB-CB 4.4Å; T711-C715 CarbonylContact O-C 3.27Å; T711-C715 VanDerWaalsContact O-CA 3.26Å; T711-C715 WeakPolarHBondContact O-CA 3.04Å; G712-C715 PolarHBondContact O-N 3.27Å
716T80.6Confident70.8Confident85 Ų8577.9 Ų77.952%0.52144%0.442SS..  trans-99-19-178.944.10000113T711 R714T711-T716 PolarHBondContact O-N 3.02Å; R714-T716 HydrophobicContact CB-CG2 3.93Å; R714-T716 PolarHBondContact O-N 3.13Å
717E77.8Confident70.4Confident104 Ų10478.4 Ų78.449%0.48644%0.442SS..EExtended strand (participates in β ladder)trans-92.8129.1177.8-67.1158.8-137.100108.6W710 T711W710-E717 CarbonylContact C-O 3.58Å; W710-E717 WeakPolarHBondContact CA-O 3.32Å; T711-E717 HydrophobicContact CG2-CB 3.73Å; T711-E717 PolarHBondContact N-O 3.11Å; T711-E717 PolarHBondContact O-N 2.94Å; T711-E717 VanDerWaalsContact O-N 3.14Å
718K68.3Low70.2Confident114 Ų11475 Ų7550%0.49642%0.424SS..EExtended strand (participates in β ladder)trans-79.2131.2171.8-163.3-167.1-177.8-1610109G709 W710 D720 E736G709-K718 WeakPolarHBondContact O-CG 3.46Å; W710-K718 HydrophobicContact CE3-CB 4.39Å; W710-K718 HydrophobicContact CH2-CB 4.5Å; W710-K718 HydrophobicContact CZ3-CB 4.25Å; K718-D720 PolarHBondContact O-N 3Å; K718-D720 VanDerWaalsContact O-N 3.15Å; K718-E736 WeakPolarHBondContact CE-OE1 3.01Å; K718-E736 WeakPolarHBondContact CE-OE2 3.39Å; K718-E736 IonicContact NZ-OE1 3.07Å; K718-E736 PolarHBondContact NZ-OE1 2.97Å; K718-E736 IonicContact NZ-OE2 3.63Å; K718-E736 PolarHBondContact NZ-OE2 3.03Å
719V65.7Low70.5Confident51 Ų5171.6 Ų71.631%0.30940%0.399SS..  trans-70.6108.4171.5-178.40000108.4G709 T711 M721G709-V719 PolarHBondContact O-N 2.99Å; T711-V719 HydrophobicContact CG2-CG2 3.7Å; V719-M721 VanDerWaalsContact C-N 3.29Å; V719-M721 HydrophobicContact CB-CG 4.36Å; V719-M721 HydrophobicContact CG1-CG 3.78Å; V719-M721 PolarHBondContact O-N 3.18Å
720D63.5Low71.3Confident69 Ų6977.5 Ų77.537%0.36943%0.426SS..  trans-71.988.8163.9-173.7-22.4000108.2K718 C722 K723K718-D720 PolarHBondContact O-N 3Å; K718-D720 VanDerWaalsContact O-N 3.15Å; D720-C722 PolarHBondContact O-N 3.43Å; D720-C722 PolarHBondContact OD1-N 2.79Å; D720-K723 HydrophobicContact CB-CB 4.3Å; D720-K723 HydrophobicContact CB-CD 4.14Å; D720-K723 HydrophobicContact CB-CG 4.19Å; D720-K723 PolarHBondContact O-N 2.84Å; D720-K723 PolarHBondContact OD1-N 3.34Å; D720-K723 WeakPolarHBondContact OD2-CD 3.3Å; D720-K723 WeakPolarHBondContact OD2-CE 3.29Å; D720-K723 WeakPolarHBondContact OD2-CG 3.31Å; D720-K723 IonicContact OD2-NZ 2.64Å; D720-K723 PolarHBondContact OD2-NZ 3.33Å
721M61.5Low71.3Confident45 Ų4575 Ų7522%0.22242%0.419CS..THydrogen-bonded Turntrans-63.6-10.9-174.6-62.6-168.2-7000113.3V719 E736 L741V719-M721 VanDerWaalsContact C-N 3.29Å; V719-M721 HydrophobicContact CB-CG 4.36Å; V719-M721 HydrophobicContact CG1-CG 3.78Å; V719-M721 PolarHBondContact O-N 3.18Å; M721-E736 HydrophobicContact CE-CG 3.69Å; M721-L741 HydrophobicContact CB-CD1 4.13Å; M721-L741 VanDerWaalsContact O-CD1 3.31Å; M721-L741 WeakPolarHBondContact O-CD1 3.41Å
722C67.7Low71.5Confident41 Ų4172.4 Ų72.428%0.27741%0.406SS..THydrogen-bonded Turntrans-91.5-6.8175.3-62.30000113.8D720 C734D720-C722 PolarHBondContact O-N 3.43Å; D720-C722 PolarHBondContact OD1-N 2.79Å; C722-C734 WeakPolarHBondContact CA-SG 3.5Å; C722-C734 HydrophobicContact CB-CB 3.6Å; C722-C734 WeakPolarHBondContact CB-SG 3.5Å; C722-C734 WeakPolarHBondContact SG-CB 3.1Å; C722-C734 CovalentContact SG-SG 2.03Å; C722-C734 PolarHBondContact SG-SG 3.1Å
723K65.5Low71.8Confident157 Ų15777.6 Ų77.668%0.68343%0.426SS*.SBendtrans-88.4127.8176.5-83.8-174.8179105.90112.2D720 N725D720-K723 HydrophobicContact CB-CB 4.3Å; D720-K723 HydrophobicContact CB-CD 4.14Å; D720-K723 HydrophobicContact CB-CG 4.19Å; D720-K723 PolarHBondContact O-N 2.84Å; D720-K723 PolarHBondContact OD1-N 3.34Å; D720-K723 WeakPolarHBondContact OD2-CD 3.3Å; D720-K723 WeakPolarHBondContact OD2-CE 3.29Å; D720-K723 WeakPolarHBondContact OD2-CG 3.31Å; D720-K723 IonicContact OD2-NZ 2.64Å; D720-K723 PolarHBondContact OD2-NZ 3.33Å; K723-N725 VanDerWaalsContact C-N 3.31Å; K723-N725 PolarHBondContact O-N 3.48Å
724G62Low72.2Confident87 Ų8773.5 Ų73.590%0.89740%0.4SS*.SBendtrans81.91.3173.500000115.4
725N55.6Low72.1Confident101 Ų10170.1 Ų70.154%0.5439%0.391SS..  trans-130.998.8-176.1-118.8-12.6000109.5K723 I727K723-N725 VanDerWaalsContact C-N 3.31Å; K723-N725 PolarHBondContact O-N 3.48Å; N725-I727 HydrophobicContact CB-CD1 3.77Å; N725-I727 HydrophobicContact CB-CG1 3.91Å; N725-I727 PolarHBondContact O-N 3.42Å
726D63.3Low71.5Confident133 Ų13373.1 Ų73.171%0.71141%0.405SS*.  trans-79.446.5-178-161.718.1000112.1C728 G729D726-C728 PolarHBondContact O-N 3Å; D726-G729 PolarHBondContact O-N 2.84Å
727I72.3Confident70.5Confident53 Ų5374.1 Ų74.127%0.27241%0.407SS..THydrogen-bonded Turntrans-61.6-29.4-170.8-67.9167.7000111.9N725 L741 H753N725-I727 HydrophobicContact CB-CD1 3.77Å; N725-I727 HydrophobicContact CB-CG1 3.91Å; N725-I727 PolarHBondContact O-N 3.42Å; I727-L741 HydrophobicContact CB-CD2 4.4Å; I727-L741 HydrophobicContact CD1-CD1 3.8Å; I727-L741 HydrophobicContact CD1-CD2 4.39Å; I727-L741 HydrophobicContact CG2-CD2 4.03Å; I727-H753 WeakPolarHBondContact CG2-ND1 3.19Å; I727-H753 WeakPolarHBondContact O-CB 3.01Å; I727-H753 PolarHBondContact O-ND1 3.38Å
728C74.5Confident69.5Low3 Ų373.8 Ų73.82%0.0242%0.423CS..THydrogen-bonded Turntrans-91.51.7-175.8-550000114D726 G732 C734 C743 H753D726-C728 PolarHBondContact O-N 3Å; C728-G732 WeakPolarHBondContact O-CA 3.23Å; C728-G732 PolarHBondContact O-N 2.87Å; C728-C734 VanDerWaalsContact SG-CA 3.55Å; C728-C743 WeakPolarHBondContact CA-SG 3.49Å; C728-C743 HydrophobicContact CB-CB 3.56Å; C728-C743 WeakPolarHBondContact CB-SG 3.39Å; C728-C743 WeakPolarHBondContact SG-CA 3.42Å; C728-C743 WeakPolarHBondContact SG-CB 3.34Å; C728-C743 CovalentContact SG-SG 2.03Å; C728-C743 PolarHBondContact SG-SG 3.39Å; C728-H753 CarbonylContact C-O 3.59Å; C728-H753 VanDerWaalsContact C-O 3.31Å
729G73.8Confident68.9Low27 Ų2770.7 Ų70.728%0.27842%0.422SS..THydrogen-bonded Turntrans55.2-173.6-177.600000114.9D726 N731 G732D726-G729 PolarHBondContact O-N 2.84Å; G729-N731 PolarHBondContact O-N 3.4Å; G729-G732 PolarHBondContact O-N 3.16Å
730I80.9Confident68.6Low137 Ų13774.7 Ų74.770%0.70344%0.436SS*.THydrogen-bonded Turntrans-62.3-11.2179.563.5169000114.2K746I730-K746 PolarHBondContact O-NZ 3.3Å
731N79.8Confident68.7Low33 Ų3373.8 Ų73.818%0.17643%0.431CS..THydrogen-bonded Turntrans-108.1-3-174-66.8-38.6000114.1G729 K746 Y749 C754G729-N731 PolarHBondContact O-N 3.4Å; N731-K746 VanDerWaalsContact O-CB 3.29Å; N731-K746 WeakPolarHBondContact O-CB 3.45Å; N731-K746 VanDerWaalsContact O-CG 3.28Å; N731-K746 WeakPolarHBondContact O-CG 3.37Å; N731-K746 PolarHBondContact O-N 3.44Å; N731-Y749 HydrophobicContact CB-CD1 3.84Å; N731-Y749 HydrophobicContact CB-CD2 3.97Å; N731-Y749 HydrophobicContact CB-CE1 4.24Å; N731-Y749 HydrophobicContact CB-CE2 4.36Å; N731-Y749 HydrophobicContact CB-CG 3.7Å; N731-Y749 VanDerWaalsContact CG-CE1 3.46Å; N731-Y749 WeakPolarHBondContact ND2-CD1 3.46Å; N731-Y749 WeakPolarHBondContact ND2-CE1 3.44Å; N731-C754 HydrophobicContact CB-CB 3.96Å; N731-C754 VanDerWaalsContact CB-O 3.26Å; N731-C754 WeakPolarHBondContact CB-O 3.43Å
732G81.7Confident69.3Low14 Ų1477.3 Ų77.314%0.14444%0.442CS..EExtended strand (participates in β ladder)trans-126.6164.9179.600000113.9C728 G729 Q744 C754C728-G732 WeakPolarHBondContact O-CA 3.23Å; C728-G732 PolarHBondContact O-N 2.87Å; G729-G732 PolarHBondContact O-N 3.16Å; G732-Q744 WeakPolarHBondContact CA-O 2.97Å; G732-C754 VanDerWaalsContact CA-SG 3.51Å
733Q82.5Confident70Confident125 Ų12576.5 Ų76.558%0.58444%0.437SS*.EExtended strand (participates in β ladder)trans-119.8124.5168.5176.1173-18.800108.6I735 Q744Q733-I735 PolarHBondContact O-N 3.4Å; Q733-Q744 HydrophobicContact CB-CB 4.48Å; Q733-Q744 PolarHBondContact N-O 3.47Å; Q733-Q744 PolarHBondContact O-N 3.31Å
734C81.5Confident70.8Confident27 Ų2774.3 Ų74.318%0.18243%0.429CS..EExtended strand (participates in β ladder)trans-66.3132.5176.9177.60000111.3C722 C728 L741C722-C734 WeakPolarHBondContact CA-SG 3.5Å; C722-C734 HydrophobicContact CB-CB 3.6Å; C722-C734 WeakPolarHBondContact CB-SG 3.5Å; C722-C734 WeakPolarHBondContact SG-CB 3.1Å; C722-C734 CovalentContact SG-SG 2.03Å; C722-C734 PolarHBondContact SG-SG 3.1Å; C728-C734 VanDerWaalsContact SG-CA 3.55Å; C734-L741 VanDerWaalsContact SG-CD1 3.6Å; C734-L741 VanDerWaalsContact SG-CG 3.56Å
735I77Confident71.7Confident66 Ų6672 Ų7234%0.33840%0.399SS..EExtended strand (participates in β ladder)trans-128.2129.6172.4-60.8-172.3000108.7Q733 Y742 Q744Q733-I735 PolarHBondContact O-N 3.4Å; I735-Y742 PolarHBondContact N-O 3.25Å; I735-Y742 PolarHBondContact O-N 3.1Å; I735-Q744 HydrophobicContact CD1-CB 3.66Å; I735-Q744 HydrophobicContact CD1-CG 4.27Å; I735-Q744 HydrophobicContact CG1-CB 4.09Å
736E65.9Low72.9Confident64 Ų6472.9 Ų72.930%0.29940%0.398SS..EExtended strand (participates in β ladder)trans-83.3128164.6-178.6-168.2166.800110.1K718 M721K718-E736 WeakPolarHBondContact CE-OE1 3.01Å; K718-E736 WeakPolarHBondContact CE-OE2 3.39Å; K718-E736 IonicContact NZ-OE1 3.07Å; K718-E736 PolarHBondContact NZ-OE1 2.97Å; K718-E736 IonicContact NZ-OE2 3.63Å; K718-E736 PolarHBondContact NZ-OE2 3.03Å; M721-E736 HydrophobicContact CE-CG 3.69Å
737N59.5Low73.2Confident105 Ų10570.1 Ų70.156%0.56139%0.394SS*.EExtended strand (participates in β ladder)trans-143.3131170.1-166.34.9000110.9G739 K740 Y742N737-G739 PolarHBondContact O-N 2.86Å; N737-G739 VanDerWaalsContact O-N 3.12Å; N737-K740 PolarHBondContact N-O 3.14Å; N737-K740 PolarHBondContact O-N 2.77Å; N737-K740 VanDerWaalsContact O-O 3.1Å; N737-Y742 HydrophobicContact CB-CD2 3.87Å; N737-Y742 HydrophobicContact CB-CE2 3.94Å
738A57.6Low72.7Confident98 Ų9868.2 Ų68.281%0.8139%0.387SS*.THydrogen-bonded Turntrans46.739.4179.200000115.4K740A738-K740 VanDerWaalsContact C-N 3.27Å; A738-K740 PolarHBondContact O-N 2.85Å
739G56.1Low72.8Confident48 Ų4870.7 Ų70.750%0.49540%0.396SS..THydrogen-bonded Turntrans75.19.8-179.400000115N737N737-G739 PolarHBondContact O-N 2.86Å; N737-G739 VanDerWaalsContact O-N 3.12Å
740K58.8Low72.8Confident135 Ų13570.6 Ų70.659%0.58739%0.391SS*.EExtended strand (participates in β ladder)trans-116153.5171.3-69.7-177.2177-173.80110.8N737 A738 Y742N737-K740 PolarHBondContact N-O 3.14Å; N737-K740 PolarHBondContact O-N 2.77Å; N737-K740 VanDerWaalsContact O-O 3.1Å; A738-K740 VanDerWaalsContact C-N 3.27Å; A738-K740 PolarHBondContact O-N 2.85Å; K740-Y742 HydrophobicContact CB-CD2 4.32Å; K740-Y742 HydrophobicContact CB-CE2 3.56Å
741L64.7Low72.4Confident50 Ų5065.4 Ų65.426%0.26237%0.371SS..EExtended strand (participates in β ladder)trans-96.4132.9175.3-170.3153.3000108.8M721 I727 C734M721-L741 HydrophobicContact CB-CD1 4.13Å; M721-L741 VanDerWaalsContact O-CD1 3.31Å; M721-L741 WeakPolarHBondContact O-CD1 3.41Å; I727-L741 HydrophobicContact CB-CD2 4.4Å; I727-L741 HydrophobicContact CD1-CD1 3.8Å; I727-L741 HydrophobicContact CD1-CD2 4.39Å; I727-L741 HydrophobicContact CG2-CD2 4.03Å; C734-L741 VanDerWaalsContact SG-CD1 3.6Å; C734-L741 VanDerWaalsContact SG-CG 3.56Å
742Y75.2Confident72.3Confident119 Ų11970.6 Ų70.647%0.46740%0.399SS..EExtended strand (participates in β ladder)trans-131.8143.9178.6-64.7-84.9000110I735 N737 K740I735-Y742 PolarHBondContact N-O 3.25Å; I735-Y742 PolarHBondContact O-N 3.1Å; N737-Y742 HydrophobicContact CB-CD2 3.87Å; N737-Y742 HydrophobicContact CB-CE2 3.94Å; K740-Y742 HydrophobicContact CB-CD2 4.32Å; K740-Y742 HydrophobicContact CB-CE2 3.56Å
743C82.6Confident72.3Confident25 Ų2574.4 Ų74.417%0.16941%0.413CS..EExtended strand (participates in β ladder)trans-100109.4177-65.70000110.7C728 C745 D752C728-C743 WeakPolarHBondContact CA-SG 3.49Å; C728-C743 HydrophobicContact CB-CB 3.56Å; C728-C743 WeakPolarHBondContact CB-SG 3.39Å; C728-C743 WeakPolarHBondContact SG-CA 3.42Å; C728-C743 WeakPolarHBondContact SG-CB 3.34Å; C728-C743 CovalentContact SG-SG 2.03Å; C728-C743 PolarHBondContact SG-SG 3.39Å; C743-C745 PolarHBondContact O-N 3.23Å; C743-C745 VanDerWaalsContact O-N 3.1Å; C743-D752 WeakPolarHBondContact CB-O 3.29Å; C743-D752 PolarHBondContact SG-O 2.84Å
744Q82.5Confident72.3Confident111 Ų11168.5 Ų68.552%0.51939%0.385SS..EExtended strand (participates in β ladder)trans-75.496.9170.5-175.3-177.93500108.9G732 Q733 I735G732-Q744 WeakPolarHBondContact CA-O 2.97Å; Q733-Q744 HydrophobicContact CB-CB 4.48Å; Q733-Q744 PolarHBondContact N-O 3.47Å; Q733-Q744 PolarHBondContact O-N 3.31Å; I735-Q744 HydrophobicContact CD1-CB 3.66Å; I735-Q744 HydrophobicContact CD1-CG 4.27Å; I735-Q744 HydrophobicContact CG1-CB 4.09Å
745C80.5Confident72.2Confident38 Ų3872.5 Ų72.526%0.25740%0.401SS..EExtended strand (participates in β ladder)trans-68.9140.7-178.3-54.80000112.9C743 Y749 C754C743-C745 PolarHBondContact O-N 3.23Å; C743-C745 VanDerWaalsContact O-N 3.1Å; C745-Y749 WeakPolarHBondContact CB-O 3.41Å; C745-C754 WeakPolarHBondContact CA-SG 3.39Å; C745-C754 HydrophobicContact CB-CB 3.74Å; C745-C754 WeakPolarHBondContact CB-SG 3.44Å; C745-C754 WeakPolarHBondContact SG-CA 3.45Å; C745-C754 WeakPolarHBondContact SG-CB 3.24Å; C745-C754 CovalentContact SG-SG 2.04Å; C745-C754 PolarHBondContact SG-SG 3.44Å
746K80.7Confident72Confident120 Ų12074.3 Ų74.352%0.52241%0.408SS..  trans-61.4154.1172.3-70175-171169.80109.9I730 N731 G748 Y749I730-K746 PolarHBondContact O-NZ 3.3Å; N731-K746 VanDerWaalsContact O-CB 3.29Å; N731-K746 WeakPolarHBondContact O-CB 3.45Å; N731-K746 VanDerWaalsContact O-CG 3.28Å; N731-K746 WeakPolarHBondContact O-CG 3.37Å; N731-K746 PolarHBondContact O-N 3.44Å; K746-G748 PolarHBondContact O-N 3Å; K746-Y749 HydrophobicContact CB-CD2 4.43Å; K746-Y749 PolarHBondContact O-N 2.04Å
747A70.2Confident71.9Confident75 Ų7577.5 Ų77.562%0.6242%0.421SS*.THydrogen-bonded Turntrans-49.8102.9-179.900000112.5
748G61.3Low71.8Confident12 Ų1275.1 Ų75.112%0.12441%0.408CS..THydrogen-bonded Turntrans114.23.8-178.900000115.9K746 K757 I758K746-G748 PolarHBondContact O-N 3Å; G748-K757 CarbonylContact O-C 3.57Å; G748-K757 WeakPolarHBondContact O-CA 3.49Å; G748-I758 PolarHBondContact O-N 2.92Å
749Y75.5Confident71.7Confident56 Ų5677.4 Ų77.422%0.2240%0.4CS..EExtended strand (participates in β ladder)trans-124.9148.6179.2-65.4-90.7000113.7N731 C745 K746 E756 K757 I758N731-Y749 HydrophobicContact CB-CD1 3.84Å; N731-Y749 HydrophobicContact CB-CD2 3.97Å; N731-Y749 HydrophobicContact CB-CE1 4.24Å; N731-Y749 HydrophobicContact CB-CE2 4.36Å; N731-Y749 HydrophobicContact CB-CG 3.7Å; N731-Y749 VanDerWaalsContact CG-CE1 3.46Å; N731-Y749 WeakPolarHBondContact ND2-CD1 3.46Å; N731-Y749 WeakPolarHBondContact ND2-CE1 3.44Å; C745-Y749 WeakPolarHBondContact CB-O 3.41Å; K746-Y749 HydrophobicContact CB-CD2 4.43Å; K746-Y749 PolarHBondContact O-N 2.04Å; Y749-E756 CarbonylContact C-O 3.54Å; Y749-E756 WeakPolarHBondContact CA-O 3.48Å; Y749-E756 WeakPolarHBondContact CB-O 3.45Å; Y749-E756 VanDerWaalsContact CD1-O 3.28Å; Y749-E756 WeakPolarHBondContact CD1-O 3.47Å; Y749-K757 HydrophobicContact CD1-CG 3.85Å; Y749-K757 HydrophobicContact CE1-CD 4.16Å; Y749-K757 HydrophobicContact CE1-CG 3.39Å; Y749-K757 WeakPolarHBondContact OH-CE 3.37Å; Y749-I758 VanDerWaalsContact C-CG1 3.46Å; Y749-I758 WeakPolarHBondContact O-CD1 3.39Å
750S73.8Confident71.6Confident25 Ų2577.9 Ų77.918%0.17539%0.387CS..EExtended strand (participates in β ladder)trans-143.5-172.6178.754.90000111.1C754 E755 E756 I758S750-C754 CarbonylContact O-C 3.59Å; S750-C754 VanDerWaalsContact O-C 3.25Å; S750-C754 WeakPolarHBondContact O-CA 3.46Å; S750-E755 PolarHBondContact O-N 3.49Å; S750-E755 VanDerWaalsContact O-N 3.17Å; S750-E756 WeakPolarHBondContact CB-OE2 3.42Å; S750-E756 PolarHBondContact N-O 2.04Å; S750-E756 WeakPolarHBondContact O-CB 3.37Å; S750-E756 PolarHBondContact O-N 3.49Å; S750-E756 WeakPolarHBondContact OG-CB 3.03Å; S750-E756 PolarHBondContact OG-OE2 2.04Å; S750-I758 VanDerWaalsContact CB-CG1 3.47Å; S750-I758 VanDerWaalsContact OG-CG1 3.31Å; S750-I758 WeakPolarHBondContact OG-CG1 3.29Å
751G72.3Confident71.8Confident28 Ų2873.3 Ų73.329%0.28937%0.371SS..SBendtrans86.4159.8-166.100000111.7H753 C754 E755 E756G751-H753 PolarHBondContact O-N 2.87Å; G751-C754 PolarHBondContact O-N 2.85Å; G751-E755 VanDerWaalsContact CA-OE2 3.24Å; G751-E755 WeakPolarHBondContact CA-OE2 3.38Å; G751-E756 PolarHBondContact N-OE2 3.08Å
752D78.7Confident71.6Confident141 Ų14177.5 Ų77.575%0.75439%0.393SS*.THydrogen-bonded Turntrans-66.4-18.2-176.5-73-39.2000112.6C743 E755C743-D752 WeakPolarHBondContact CB-O 3.29Å; C743-D752 PolarHBondContact SG-O 2.84Å; D752-E755 PolarHBondContact N-OE2 2.64Å
753H81.6Confident70.6Confident95 Ų9577.5 Ų77.544%0.4440%0.4SS..THydrogen-bonded Turntrans-116.613.3178.2-57.5-72.3000112.8I727 C728 G751 E755I727-H753 WeakPolarHBondContact CG2-ND1 3.19Å; I727-H753 WeakPolarHBondContact O-CB 3.01Å; I727-H753 PolarHBondContact O-ND1 3.38Å; C728-H753 CarbonylContact C-O 3.59Å; C728-H753 VanDerWaalsContact C-O 3.31Å; G751-H753 PolarHBondContact O-N 2.87Å; H753-E755 VanDerWaalsContact CA-OE2 3.28Å; H753-E755 WeakPolarHBondContact CA-OE2 3.07Å; H753-E755 WeakPolarHBondContact CB-OE2 3.4Å; H753-E755 IonicContact CD2-OE1 3.41Å; H753-E755 PolarHBondContact N-OE2 2.83Å; H753-E755 PolarHBondContact O-N 3.21Å
754C81.8Confident69.5Low0 Ų083 Ų830%043%0.427CS..SBendtrans5629.9-175.9-53.50000114.3N731 G732 C745 S750 G751N731-C754 HydrophobicContact CB-CB 3.96Å; N731-C754 VanDerWaalsContact CB-O 3.26Å; N731-C754 WeakPolarHBondContact CB-O 3.43Å; G732-C754 VanDerWaalsContact CA-SG 3.51Å; C745-C754 WeakPolarHBondContact CA-SG 3.39Å; C745-C754 HydrophobicContact CB-CB 3.74Å; C745-C754 WeakPolarHBondContact CB-SG 3.44Å; C745-C754 WeakPolarHBondContact SG-CA 3.45Å; C745-C754 WeakPolarHBondContact SG-CB 3.24Å; C745-C754 CovalentContact SG-SG 2.04Å; C745-C754 PolarHBondContact SG-SG 3.44Å; S750-C754 CarbonylContact O-C 3.59Å; S750-C754 VanDerWaalsContact O-C 3.25Å; S750-C754 WeakPolarHBondContact O-CA 3.46Å; G751-C754 PolarHBondContact O-N 2.85Å
755E80.7Confident68.6Low112 Ų11281.6 Ų81.652%0.52342%0.423SS..  trans-79.6-31.3-177.167.2-86.3-127.600113.2S750 G751 D752 H753S750-E755 PolarHBondContact O-N 3.49Å; S750-E755 VanDerWaalsContact O-N 3.17Å; G751-E755 VanDerWaalsContact CA-OE2 3.24Å; G751-E755 WeakPolarHBondContact CA-OE2 3.38Å; D752-E755 PolarHBondContact N-OE2 2.64Å; H753-E755 VanDerWaalsContact CA-OE2 3.28Å; H753-E755 WeakPolarHBondContact CA-OE2 3.07Å; H753-E755 WeakPolarHBondContact CB-OE2 3.4Å; H753-E755 IonicContact CD2-OE1 3.41Å; H753-E755 PolarHBondContact N-OE2 2.83Å; H753-E755 PolarHBondContact O-N 3.21Å
756E72.4Confident68.3Low104 Ų10481.8 Ų81.849%0.48642%0.424SS..EExtended strand (participates in β ladder)trans-79.7145.4-179.6-52.6-176.6129.900111.1Y749 S750 G751Y749-E756 CarbonylContact C-O 3.54Å; Y749-E756 WeakPolarHBondContact CA-O 3.48Å; Y749-E756 WeakPolarHBondContact CB-O 3.45Å; Y749-E756 VanDerWaalsContact CD1-O 3.28Å; Y749-E756 WeakPolarHBondContact CD1-O 3.47Å; S750-E756 WeakPolarHBondContact CB-OE2 3.42Å; S750-E756 PolarHBondContact N-O 2.04Å; S750-E756 WeakPolarHBondContact O-CB 3.37Å; S750-E756 PolarHBondContact O-N 3.49Å; S750-E756 WeakPolarHBondContact OG-CB 3.03Å; S750-E756 PolarHBondContact OG-OE2 2.04Å; G751-E756 PolarHBondContact N-OE2 3.08Å
757K63.1Low68.2Low130 Ų13076.6 Ų76.657%0.56540%0.402SS*.EExtended strand (participates in β ladder)trans-91.6114.3164.7-79.8176.2176.3172.20110G748 Y749 K759G748-K757 CarbonylContact O-C 3.57Å; G748-K757 WeakPolarHBondContact O-CA 3.49Å; Y749-K757 HydrophobicContact CD1-CG 3.85Å; Y749-K757 HydrophobicContact CE1-CD 4.16Å; Y749-K757 HydrophobicContact CE1-CG 3.39Å; Y749-K757 WeakPolarHBondContact OH-CE 3.37Å; K757-K759 PolarHBondContact O-N 2.8Å
758I57.8Low68.5Low55 Ų5574.5 Ų74.528%0.28239%0.388SS..  trans-61.5112.3175.3-57.6171.8000108.9G748 Y749 S750 R760G748-I758 PolarHBondContact O-N 2.92Å; Y749-I758 VanDerWaalsContact C-CG1 3.46Å; Y749-I758 WeakPolarHBondContact O-CD1 3.39Å; S750-I758 VanDerWaalsContact CB-CG1 3.47Å; S750-I758 VanDerWaalsContact OG-CG1 3.31Å; S750-I758 WeakPolarHBondContact OG-CG1 3.29Å; I758-R760 HydrophobicContact CB-CG 4.34Å; I758-R760 HydrophobicContact CG2-CB 4.25Å; I758-R760 HydrophobicContact CG2-CG 3.76Å; I758-R760 PolarHBondContact O-N 3.3Å
759K55.3Low69.2Low147 Ų14777.7 Ų77.764%0.63940%0.402SS*.  trans-71.184.5161.1-65.1-179.8-178.1173.80108.2K757 C761 L762K757-K759 PolarHBondContact O-N 2.8Å; K759-C761 PolarHBondContact O-N 3.45Å; K759-L762 HydrophobicContact CB-CB 4.13Å; K759-L762 HydrophobicContact CB-CD1 3.94Å; K759-L762 HydrophobicContact CD-CD1 3.91Å; K759-L762 PolarHBondContact O-N 2.78Å
760R54.2Low69Low58 Ų5877.4 Ų77.422%0.21942%0.417CS..THydrogen-bonded Turntrans-61-5.6-158-117-173.9-173.7155.7-11.4118.9I758 P766 F780I758-R760 HydrophobicContact CB-CG 4.34Å; I758-R760 HydrophobicContact CG2-CB 4.25Å; I758-R760 HydrophobicContact CG2-CG 3.76Å; I758-R760 PolarHBondContact O-N 3.3Å; R760-P766 VanDerWaalsContact O-CD 3.26Å; R760-P766 WeakPolarHBondContact O-CD 3.41Å; R760-F780 HydrophobicContact CB-CB 4.07Å; R760-F780 HydrophobicContact CB-CG 4.4Å
761C63.8Low69.3Low38 Ų3876.3 Ų76.326%0.25741%0.409SS..THydrogen-bonded Turntrans-112.8-2.6174.4-47.50000113.3K759 C773 R774 T775K759-C761 PolarHBondContact O-N 3.45Å; C761-C773 WeakPolarHBondContact CA-SG 3.48Å; C761-C773 HydrophobicContact CB-CB 3.6Å; C761-C773 WeakPolarHBondContact CB-SG 3.43Å; C761-C773 WeakPolarHBondContact SG-CB 3.45Å; C761-C773 PolarHBondContact SG-O 2.7Å; C761-C773 CovalentContact SG-SG 2.03Å; C761-C773 PolarHBondContact SG-SG 2.74Å; C761-R774 VanDerWaalsContact SG-C 3.55Å; C761-T775 HydrophobicContact CB-CG2 4.35Å; C761-T775 PolarHBondContact SG-N 3.23Å
762L59Low69.6Low139 Ų13976.6 Ų76.673%0.72841%0.405SS*.THydrogen-bonded Turntrans-102.4-13.4-172.2-89165.8000114.8K759K759-L762 HydrophobicContact CB-CB 4.13Å; K759-L762 HydrophobicContact CB-CD1 3.94Å; K759-L762 HydrophobicContact CD-CD1 3.91Å; K759-L762 PolarHBondContact O-N 2.78Å
763I55.9Low69.6Low119 Ų11970.5 Ų70.561%0.6137%0.373SS*.SBendtrans-112-44.7-177.3-58.8177000110.9
764L57.7Low69.3Low141 Ų14171.3 Ų71.374%0.73837%0.372SS*.  trans-140.1150.9167-126.778.6000107.1P766L764-P766 VanDerWaalsContact O-CD 3.29Å; L764-P766 WeakPolarHBondContact O-CD 3.47Å
765N65.1Low68.4Low81 Ų8175.4 Ų75.443%0.43340%0.398SS..  trans-86.5111.6166.2-177.80.4000108.5C767 G771 C773N765-C767 PolarHBondContact O-N 3.22Å; N765-C767 VanDerWaalsContact OD1-CB 3.24Å; N765-C767 WeakPolarHBondContact OD1-CB 3.27Å; N765-C767 PolarHBondContact OD1-N 3.42Å; N765-C767 PolarHBondContact OD1-SG 3.33Å; N765-G771 PolarHBondContact ND2-O 2.98Å; N765-C773 VanDerWaalsContact OD1-CB 3.26Å; N765-C773 WeakPolarHBondContact OD1-CB 3.34Å
766P73.4Confident67.4Low42 Ų4275.6 Ų75.627%0.27339%0.394SS..  trans-73.1-8.1-179.731-37.6000113.6R760 L764 C773 F780 L792R760-P766 VanDerWaalsContact O-CD 3.26Å; R760-P766 WeakPolarHBondContact O-CD 3.41Å; L764-P766 VanDerWaalsContact O-CD 3.29Å; L764-P766 WeakPolarHBondContact O-CD 3.47Å; P766-C773 HydrophobicContact CG-CB 4.46Å; P766-F780 HydrophobicContact CB-CD2 4.35Å; P766-F780 HydrophobicContact CB-CE2 3.77Å; P766-F780 HydrophobicContact CB-CZ 4.31Å; P766-F780 HydrophobicContact CG-CD2 3.41Å; P766-F780 VanDerWaalsContact CG-CD2 3.41Å; P766-F780 HydrophobicContact CG-CE2 3.32Å; P766-F780 HydrophobicContact CG-CG 4.35Å; P766-F780 HydrophobicContact CG-CZ 4.19Å; P766-L792 HydrophobicContact CB-CD2 4.48Å
767C79.1Confident66.3Low11 Ų1178 Ų787%0.07441%0.41CS..  trans-85.1116.5-176.9-50.20000111.1N765 G771 C773 C782N765-C767 PolarHBondContact O-N 3.22Å; N765-C767 VanDerWaalsContact OD1-CB 3.24Å; N765-C767 WeakPolarHBondContact OD1-CB 3.27Å; N765-C767 PolarHBondContact OD1-N 3.42Å; N765-C767 PolarHBondContact OD1-SG 3.33Å; C767-G771 VanDerWaalsContact CB-O 3.28Å; C767-G771 WeakPolarHBondContact CB-O 3.24Å; C767-C773 VanDerWaalsContact SG-CA 3.58Å; C767-C782 WeakPolarHBondContact CA-SG 3.23Å; C767-C782 HydrophobicContact CB-CB 3.68Å; C767-C782 WeakPolarHBondContact CB-SG 3.32Å; C767-C782 WeakPolarHBondContact SG-CA 3.43Å; C767-C782 WeakPolarHBondContact SG-CB 3.07Å; C767-C782 CovalentContact SG-SG 2.02Å; C767-C782 PolarHBondContact SG-SG 3.39Å
768G75.3Confident65.7Low31 Ų3179.7 Ų79.732%0.3242%0.42SS..SBendtrans-67.6172.8170.600000112.8G770 G771 L792 C793G768-G770 PolarHBondContact O-N 3.1Å; G768-G771 PolarHBondContact O-N 3.26Å; G768-L792 WeakPolarHBondContact CA-O 3.06Å; G768-L792 PolarHBondContact N-O 2.91Å; G768-C793 WeakPolarHBondContact O-CB 3.4Å
769N76.3Confident65.6Low78 Ų7881.6 Ų81.642%0.41743%0.431SS..THydrogen-bonded Turntrans50.931172-60.5-45.5000115.2F788 C793N769-F788 HydrophobicContact CB-CB 4.29Å; N769-F788 HydrophobicContact CB-CD1 3.43Å; N769-F788 VanDerWaalsContact CB-CD1 3.43Å; N769-F788 HydrophobicContact CB-CD2 3.8Å; N769-F788 HydrophobicContact CB-CE1 3.55Å; N769-F788 HydrophobicContact CB-CE2 3.92Å; N769-F788 HydrophobicContact CB-CG 3.56Å; N769-F788 HydrophobicContact CB-CZ 3.8Å; N769-F788 VanDerWaalsContact CG-CD1 3.45Å; N769-F788 VanDerWaalsContact ND2-CD1 3.34Å; N769-F788 WeakPolarHBondContact ND2-CD1 3.49Å; N769-C793 PolarHBondContact ND2-O 3.4Å
770G71.5Confident66.3Low51 Ų5176.4 Ų76.453%0.52641%0.408SS..THydrogen-bonded Turntrans79.810.4177.800000115.6G768 F785G768-G770 PolarHBondContact O-N 3.1Å; G770-F785 VanDerWaalsContact O-CD2 3.25Å; G770-F785 WeakPolarHBondContact O-CD2 3.36Å
771G79.9Confident67.4Low1 Ų181.2 Ų81.21%0.0143%0.427CS..PPolyproline II helixtrans-60.2146.7178.100000113.4N765 C767 G768 E783N765-G771 PolarHBondContact ND2-O 2.98Å; C767-G771 VanDerWaalsContact CB-O 3.28Å; C767-G771 WeakPolarHBondContact CB-O 3.24Å; G768-G771 PolarHBondContact O-N 3.26Å; G771-E783 CarbonylContact C-O 3.23Å; G771-E783 VanDerWaalsContact CA-O 3.28Å; G771-E783 WeakPolarHBondContact CA-O 3.02Å
772V79.2Confident68.2Low34 Ų3480 Ų8021%0.20642%0.418CS..EExtended strand (participates in β ladder)trans-91116.9178.2178.10000109.6Y455 E783Y455-V772 HydrophobicContact CE2-CG1 3.74Å; Y455-V772 HydrophobicContact CE2-CG2 4.19Å; Y455-V772 WeakPolarHBondContact OH-CG1 3.47Å; V772-E783 HydrophobicContact CB-CB 4.37Å; V772-E783 PolarHBondContact N-O 2.85Å; V772-E783 PolarHBondContact O-N 3.33Å
773C79.4Confident69.3Low13 Ų1376.5 Ų76.59%0.08840%0.398CS..EExtended strand (participates in β ladder)trans-74.1124.9172.1-177.80000110.3C761 N765 P766 C767C761-C773 WeakPolarHBondContact CA-SG 3.48Å; C761-C773 HydrophobicContact CB-CB 3.6Å; C761-C773 WeakPolarHBondContact CB-SG 3.43Å; C761-C773 WeakPolarHBondContact SG-CB 3.45Å; C761-C773 PolarHBondContact SG-O 2.7Å; C761-C773 CovalentContact SG-SG 2.03Å; C761-C773 PolarHBondContact SG-SG 2.74Å; N765-C773 VanDerWaalsContact OD1-CB 3.26Å; N765-C773 WeakPolarHBondContact OD1-CB 3.34Å; P766-C773 HydrophobicContact CG-CB 4.46Å; C767-C773 VanDerWaalsContact SG-CA 3.58Å
774R75.5Confident70.5Confident113 Ų11372.9 Ų72.943%0.42638%0.383SS..EExtended strand (participates in β ladder)trans-114.9128.7165.5-63-163-170.2-163.318.4110.4C761 Y776 F780 R781 E783C761-R774 VanDerWaalsContact SG-C 3.55Å; R774-Y776 HydrophobicContact CB-CD2 4.16Å; R774-Y776 HydrophobicContact CB-CE2 3.6Å; R774-F780 CarbonylContact O-C 3.59Å; R774-F780 VanDerWaalsContact O-CA 3.28Å; R774-F780 WeakPolarHBondContact O-CA 3.04Å; R774-R781 PolarHBondContact N-O 2.98Å; R774-R781 PolarHBondContact O-N 3.18Å; R774-E783 IonicContact CZ-OE1 3.22Å; R774-E783 IonicContact CZ-OE2 3.13Å; R774-E783 IonicContact NE-OE1 2.83Å; R774-E783 PolarHBondContact NE-OE1 3.45Å; R774-E783 IonicContact NE-OE2 3.32Å; R774-E783 PolarHBondContact NE-OE2 3.35Å; R774-E783 IonicContact NH2-OE1 3.21Å; R774-E783 PolarHBondContact NH2-OE1 2.84Å; R774-E783 IonicContact NH2-OE2 2.72Å; R774-E783 PolarHBondContact NH2-OE2 3.5Å
775T61.7Low71.6Confident86 Ų8672.7 Ų72.753%0.52838%0.376SS..EExtended strand (participates in β ladder)trans-76.5131.3168.247.40000110.3C761C761-T775 HydrophobicContact CB-CG2 4.35Å; C761-T775 PolarHBondContact SG-N 3.23Å
776Y59.1Low72.3Confident115 Ų11573.9 Ų73.945%0.45140%0.398SS..EExtended strand (participates in β ladder)trans-132.3134.5169.8-69.8-84.6000107R774 H778 N779 R781R774-Y776 HydrophobicContact CB-CD2 4.16Å; R774-Y776 HydrophobicContact CB-CE2 3.6Å; Y776-H778 PolarHBondContact O-N 3.27Å; Y776-N779 PolarHBondContact N-O 3.11Å; Y776-N779 VanDerWaalsContact N-O 3.11Å; Y776-N779 CarbonylContact O-C 3.49Å; Y776-N779 VanDerWaalsContact O-C 3.3Å; Y776-N779 WeakPolarHBondContact O-CA 3.39Å; Y776-N779 PolarHBondContact O-N 2.95Å; Y776-R781 HydrophobicContact CD2-CB 4.04Å; Y776-R781 HydrophobicContact CE2-CB 4.07Å
777D50Low72.5Confident155 Ų15573.5 Ų73.583%0.82940%0.401SS*.THydrogen-bonded Turntrans-22.7109.7-167.4-62-57.9000116.4N779D777-N779 PolarHBondContact O-N 2.87Å
778H51.2Low72.7Confident165 Ų16576 Ų7676%0.76441%0.411SS*.THydrogen-bonded Turntrans68.20.5-177.7-47-54.1000117.5Y776Y776-H778 PolarHBondContact O-N 3.27Å
779N55.8Low73.1Confident96 Ų9677.3 Ų77.351%0.51341%0.413SS..EExtended strand (participates in β ladder)trans-136.7-175175.1-153.25.1000112.8Y776 D777Y776-N779 PolarHBondContact N-O 3.11Å; Y776-N779 VanDerWaalsContact N-O 3.11Å; Y776-N779 CarbonylContact O-C 3.49Å; Y776-N779 VanDerWaalsContact O-C 3.3Å; Y776-N779 WeakPolarHBondContact O-CA 3.39Å; Y776-N779 PolarHBondContact O-N 2.95Å; D777-N779 PolarHBondContact O-N 2.87Å
780F69.4Low73.2Confident37 Ų3775.2 Ų75.216%0.16241%0.41CS..EExtended strand (participates in β ladder)trans-134.3160.3172.775.2-64.8000109.5R760 P766 R774 L792R760-F780 HydrophobicContact CB-CB 4.07Å; R760-F780 HydrophobicContact CB-CG 4.4Å; P766-F780 HydrophobicContact CB-CD2 4.35Å; P766-F780 HydrophobicContact CB-CE2 3.77Å; P766-F780 HydrophobicContact CB-CZ 4.31Å; P766-F780 HydrophobicContact CG-CD2 3.41Å; P766-F780 VanDerWaalsContact CG-CD2 3.41Å; P766-F780 HydrophobicContact CG-CE2 3.32Å; P766-F780 HydrophobicContact CG-CG 4.35Å; P766-F780 HydrophobicContact CG-CZ 4.19Å; R774-F780 CarbonylContact O-C 3.59Å; R774-F780 VanDerWaalsContact O-CA 3.28Å; R774-F780 WeakPolarHBondContact O-CA 3.04Å; F780-L792 HydrophobicContact CE2-CD2 3.71Å; F780-L792 HydrophobicContact CZ-CD2 3.6Å
781R77Confident73.6Confident160 Ų16081 Ų8160%0.60442%0.423SS*.EExtended strand (participates in β ladder)trans-136.2134.2173.7-170.2-177.1-166.1-167.86.1109.1R774 Y776R774-R781 PolarHBondContact N-O 2.98Å; R774-R781 PolarHBondContact O-N 3.18Å; Y776-R781 HydrophobicContact CD2-CB 4.04Å; Y776-R781 HydrophobicContact CE2-CB 4.07Å
782C79.9Confident73.6Confident13 Ų1384.3 Ų84.39%0.08844%0.44CS..EExtended strand (participates in β ladder)trans-89.5122.1169.6-64.10000110.7C767 E791 C793C767-C782 WeakPolarHBondContact CA-SG 3.23Å; C767-C782 HydrophobicContact CB-CB 3.68Å; C767-C782 WeakPolarHBondContact CB-SG 3.32Å; C767-C782 WeakPolarHBondContact SG-CA 3.43Å; C767-C782 WeakPolarHBondContact SG-CB 3.07Å; C767-C782 CovalentContact SG-SG 2.02Å; C767-C782 PolarHBondContact SG-SG 3.39Å; C782-E791 VanDerWaalsContact CB-O 3.32Å; C782-E791 WeakPolarHBondContact CB-O 3.43Å; C782-E791 PolarHBondContact SG-O 3.04Å; C782-C793 WeakPolarHBondContact CB-SG 3.45Å
783E83.4Confident73.8Confident64 Ų6482.7 Ų82.730%0.29943%0.43SS..EExtended strand (participates in β ladder)trans-91.2103.8167.3-67.8-175.9160.300108.6G771 V772 R774G771-E783 CarbonylContact C-O 3.23Å; G771-E783 VanDerWaalsContact CA-O 3.28Å; G771-E783 WeakPolarHBondContact CA-O 3.02Å; V772-E783 HydrophobicContact CB-CB 4.37Å; V772-E783 PolarHBondContact N-O 2.85Å; V772-E783 PolarHBondContact O-N 3.33Å; R774-E783 IonicContact CZ-OE1 3.22Å; R774-E783 IonicContact CZ-OE2 3.13Å; R774-E783 IonicContact NE-OE1 2.83Å; R774-E783 PolarHBondContact NE-OE1 3.45Å; R774-E783 IonicContact NE-OE2 3.32Å; R774-E783 PolarHBondContact NE-OE2 3.35Å; R774-E783 IonicContact NH2-OE1 3.21Å; R774-E783 PolarHBondContact NH2-OE1 2.84Å; R774-E783 IonicContact NH2-OE2 2.72Å; R774-E783 PolarHBondContact NH2-OE2 3.5Å
784C81.6Confident73.9Confident44 Ų4486.8 Ų86.830%0.29745%0.448SS..PPolyproline II helixtrans-76.3141-171.7-52.90000112.8F788 C793C784-F788 HydrophobicContact CB-CB 4.2Å; C784-F788 WeakPolarHBondContact CB-O 3.43Å; C784-C793 WeakPolarHBondContact CA-SG 3.03Å; C784-C793 HydrophobicContact CB-CB 3.72Å; C784-C793 WeakPolarHBondContact CB-SG 3.29Å; C784-C793 WeakPolarHBondContact SG-CA 3.03Å; C784-C793 WeakPolarHBondContact SG-CB 3.44Å; C784-C793 CovalentContact SG-SG 2.03Å; C784-C793 PolarHBondContact SG-SG 3.06Å
785F80.6Confident74.1Confident136 Ų13685.2 Ų85.260%0.59645%0.448SS*.PPolyproline II helixtrans-60.7148.2167.5-104.2-100.4000111G770 G787 F788G770-F785 VanDerWaalsContact O-CD2 3.25Å; G770-F785 WeakPolarHBondContact O-CD2 3.36Å; F785-G787 PolarHBondContact O-N 3.05Å; F785-G787 VanDerWaalsContact O-N 3.08Å; F785-F788 HydrophobicContact CB-CD2 4.35Å; F785-F788 PolarHBondContact O-N 2.91Å
786A79.5Confident74.5Confident107 Ų10783.6 Ų83.688%0.88444%0.443SS*.THydrogen-bonded Turntrans-56.4116.3-178.600000111.1
787G76.8Confident74.8Confident33 Ų3383.2 Ų83.234%0.3445%0.449SS..THydrogen-bonded Turntrans113.1-3.9-172.300000114.8F785 L797F785-G787 PolarHBondContact O-N 3.05Å; F785-G787 VanDerWaalsContact O-N 3.08Å; G787-L797 WeakPolarHBondContact O-CB 3.27Å; G787-L797 PolarHBondContact O-N 3.08Å
788F82.6Confident75Confident63 Ų6384.8 Ų84.828%0.27645%0.451SS..EExtended strand (participates in β ladder)trans-126.3149.7177-61.7-79.1000112.9N769 C784 F785 C793 N795 A796N769-F788 HydrophobicContact CB-CB 4.29Å; N769-F788 HydrophobicContact CB-CD1 3.43Å; N769-F788 VanDerWaalsContact CB-CD1 3.43Å; N769-F788 HydrophobicContact CB-CD2 3.8Å; N769-F788 HydrophobicContact CB-CE1 3.55Å; N769-F788 HydrophobicContact CB-CE2 3.92Å; N769-F788 HydrophobicContact CB-CG 3.56Å; N769-F788 HydrophobicContact CB-CZ 3.8Å; N769-F788 VanDerWaalsContact CG-CD1 3.45Å; N769-F788 VanDerWaalsContact ND2-CD1 3.34Å; N769-F788 WeakPolarHBondContact ND2-CD1 3.49Å; C784-F788 HydrophobicContact CB-CB 4.2Å; C784-F788 WeakPolarHBondContact CB-O 3.43Å; F785-F788 HydrophobicContact CB-CD2 4.35Å; F785-F788 PolarHBondContact O-N 2.91Å; F788-C793 HydrophobicContact CB-CB 4.27Å; F788-N795 CarbonylContact C-O 3.58Å; F788-N795 WeakPolarHBondContact CA-O 3.04Å; F788-A796 HydrophobicContact CD1-CB 4.13Å; F788-A796 HydrophobicContact CE1-CB 3.91Å
789T83.9Confident74.4Confident59 Ų5979.5 Ų79.536%0.36244%0.441SS..EExtended strand (participates in β ladder)trans-147.5172.2-179.652.20000111.4C793 E794 N795 L797T789-C793 CarbonylContact O-C 3.54Å; T789-C793 VanDerWaalsContact O-C 3.23Å; T789-C793 WeakPolarHBondContact O-CA 3.29Å; T789-E794 PolarHBondContact O-N 3.27Å; T789-N795 PolarHBondContact N-O 2.89Å; T789-N795 WeakPolarHBondContact O-CA 3.22Å; T789-N795 WeakPolarHBondContact O-CB 3.32Å; T789-N795 PolarHBondContact O-N 3Å; T789-N795 PolarHBondContact O-ND2 3.01Å; T789-N795 VanDerWaalsContact O-ND2 3.13Å; T789-L797 HydrophobicContact CG2-CD1 3.82Å; T789-L797 HydrophobicContact CG2-CD2 3.9Å; T789-L797 HydrophobicContact CG2-CG 3.84Å
790G79.4Confident73.4Confident34 Ų3484.8 Ų84.835%0.35146%0.46SS..SBendtrans105.1164.2-170.800000111.6L792 C793 E794 N795G790-L792 PolarHBondContact O-N 3.49Å; G790-C793 PolarHBondContact O-N 3.08Å; G790-E794 VanDerWaalsContact CA-OE1 3.28Å; G790-E794 WeakPolarHBondContact CA-OE1 3.43Å; G790-E794 WeakPolarHBondContact CA-OE2 3.32Å; G790-N795 WeakPolarHBondContact CA-ND2 3.18Å
791E79.8Confident71.6Confident172 Ų17294.6 Ų94.680%0.80450%0.495SS*.THydrogen-bonded Turntrans-68.6-25.8-176.8-65.6-162.3139.200112.7C782 E794C782-E791 VanDerWaalsContact CB-O 3.32Å; C782-E791 WeakPolarHBondContact CB-O 3.43Å; C782-E791 PolarHBondContact SG-O 3.04Å; E791-E794 PolarHBondContact N-OE2 2.89Å
792L80.8Confident69.6Low72 Ų7292.3 Ų92.338%0.37750%0.502SS..THydrogen-bonded Turntrans-110.316.1174.7-51.9-178.8000111.4P766 G768 F780 G790 E794P766-L792 HydrophobicContact CB-CD2 4.48Å; G768-L792 WeakPolarHBondContact CA-O 3.06Å; G768-L792 PolarHBondContact N-O 2.91Å; F780-L792 HydrophobicContact CE2-CD2 3.71Å; F780-L792 HydrophobicContact CZ-CD2 3.6Å; G790-L792 PolarHBondContact O-N 3.49Å; L792-E794 VanDerWaalsContact C-OE2 3.28Å; L792-E794 VanDerWaalsContact CA-OE2 3.31Å; L792-E794 WeakPolarHBondContact CA-OE2 3.4Å; L792-E794 WeakPolarHBondContact CB-OE2 3.28Å; L792-E794 PolarHBondContact N-OE2 3.44Å; L792-E794 PolarHBondContact O-N 2.8Å
793C82.9Confident67.7Low0 Ų098.5 Ų98.50%054%0.538CS..SBendtrans56.624.8-172.7-52.50000114.5G768 N769 C782 C784 F788 T789 G790 N795G768-C793 WeakPolarHBondContact O-CB 3.4Å; N769-C793 PolarHBondContact ND2-O 3.4Å; C782-C793 WeakPolarHBondContact CB-SG 3.45Å; C784-C793 WeakPolarHBondContact CA-SG 3.03Å; C784-C793 HydrophobicContact CB-CB 3.72Å; C784-C793 WeakPolarHBondContact CB-SG 3.29Å; C784-C793 WeakPolarHBondContact SG-CA 3.03Å; C784-C793 WeakPolarHBondContact SG-CB 3.44Å; C784-C793 CovalentContact SG-SG 2.03Å; C784-C793 PolarHBondContact SG-SG 3.06Å; F788-C793 HydrophobicContact CB-CB 4.27Å; T789-C793 CarbonylContact O-C 3.54Å; T789-C793 VanDerWaalsContact O-C 3.23Å; T789-C793 WeakPolarHBondContact O-CA 3.29Å; G790-C793 PolarHBondContact O-N 3.08Å; C793-N795 VanDerWaalsContact C-N 3.34Å; C793-N795 PolarHBondContact O-N 3.2Å
794E81.3Confident65.2Low98 Ų98103.2 Ų103.246%0.45856%0.561SS.*  trans-71.3-23-170.670.1-71.5168.600114.3T789 G790 E791 L792T789-E794 PolarHBondContact O-N 3.27Å; G790-E794 VanDerWaalsContact CA-OE1 3.28Å; G790-E794 WeakPolarHBondContact CA-OE1 3.43Å; G790-E794 WeakPolarHBondContact CA-OE2 3.32Å; E791-E794 PolarHBondContact N-OE2 2.89Å; L792-E794 VanDerWaalsContact C-OE2 3.28Å; L792-E794 VanDerWaalsContact CA-OE2 3.31Å; L792-E794 WeakPolarHBondContact CA-OE2 3.4Å; L792-E794 WeakPolarHBondContact CB-OE2 3.28Å; L792-E794 PolarHBondContact N-OE2 3.44Å; L792-E794 PolarHBondContact O-N 2.8Å
795N80.3Confident62.9Low80 Ų80109.2 Ų109.243%0.42859%0.59SS.*EExtended strand (participates in β ladder)trans-96.4120.9-175.5-50-81000111.2F788 T789 G790 C793F788-N795 CarbonylContact C-O 3.58Å; F788-N795 WeakPolarHBondContact CA-O 3.04Å; T789-N795 PolarHBondContact N-O 2.89Å; T789-N795 WeakPolarHBondContact O-CA 3.22Å; T789-N795 WeakPolarHBondContact O-CB 3.32Å; T789-N795 PolarHBondContact O-N 3Å; T789-N795 PolarHBondContact O-ND2 3.01Å; T789-N795 VanDerWaalsContact O-ND2 3.13Å; G790-N795 WeakPolarHBondContact CA-ND2 3.18Å; C793-N795 VanDerWaalsContact C-N 3.34Å; C793-N795 PolarHBondContact O-N 3.2Å
796A68.7Low60.6Low52 Ų52111.8 Ų111.843%0.4360%0.601SS.*EExtended strand (participates in β ladder)trans-75.3129.1168.900000110.9F788 H798F788-A796 HydrophobicContact CD1-CB 4.13Å; F788-A796 HydrophobicContact CE1-CB 3.91Å; A796-H798 VanDerWaalsContact C-N 3.32Å; A796-H798 PolarHBondContact O-N 3.49Å
797L66.2Low58.5Low107 Ų107111.7 Ų111.756%0.5659%0.591SS**  trans-70.885.5172.1-75.4172.6000110.4G787 T789 G799G787-L797 WeakPolarHBondContact O-CB 3.27Å; G787-L797 PolarHBondContact O-N 3.08Å; T789-L797 HydrophobicContact CG2-CD1 3.82Å; T789-L797 HydrophobicContact CG2-CD2 3.9Å; T789-L797 HydrophobicContact CG2-CG 3.84Å; L797-G799 PolarHBondContact O-N 3.42Å
798H53.7Low56.4Low188 Ų188114.8 Ų114.887%0.8761%0.608SS**  trans-62.992.4173.5-86.9-79.2000112.1A796A796-H798 VanDerWaalsContact C-N 3.32Å; A796-H798 PolarHBondContact O-N 3.49Å
799G39.8Very low54.1Low55 Ų55119 Ų11957%0.56763%0.633SS**SBendtrans127.572.7150.100000118.2L797L797-G799 PolarHBondContact O-N 3.42Å
800K34.9Very low51.9Low207 Ų207120.4 Ų120.490%0.964%0.643SS**  trans179.9138.5130.6-92.3142.8-157169.60111.7
801R30.8Very low49.8Very low242 Ų242126.6 Ų126.691%0.91366%0.661SS**  trans-86.5139.9154-63.1-175.9-127.5174.50.9107.7
802P35.8Very low47.6Very low113 Ų113123.5 Ų123.573%0.73465%0.65SS**  -125.7149.995.83.818.8000111.8
803V38.3Very low45.4Very low142 Ų142127.1 Ų127.186%0.86167%0.669SS**  70.8134.573.4-176.40000113.2
804E31.4Very low43.1Very low164 Ų164135.5 Ų135.577%0.76671%0.708SS**  trans-74.6153.2-163.7-59.4153.9161.300114.5
805N33.3Very low41Very low170 Ų170137.2 Ų137.291%0.90973%0.725SS**  trans-161.5127.8135.9-99.8-35.2000111
806F32.1Very low39Very low190 Ų190139.6 Ų139.683%0.83375%0.745SS**  trans-79177.9164-79.8-95.9000109.7
807P34.8Very low37.5Very low105 Ų105147.2 Ų147.268%0.68276%0.764SS**  cis-137.3169.97.844.3-27.7000117.4
808S34Very low36.1Very low97 Ų97145.9 Ų145.968%0.67876%0.764SS**  trans31123.5142.966.60000122.9
809N33.2Very low35.3Very low153 Ų153144.3 Ų144.382%0.81876%0.762SS**  56.8160.7112.3-132.125.1000120
810P38.7Very low35.2Very low88 Ų88147.9 Ų147.957%0.57177%0.768SS**  cis-129.9175.5-13.314.911.2000115.3
811K34.8Very low35.4Very low164 Ų164144.1 Ų144.171%0.71375%0.753SS**  trans76.5135.1139.2-85172.1151-81.20122.4
812D33.6Very low35.7Very low107 Ų107140.1 Ų140.157%0.57274%0.743SS**  trans67.5118.7134.9-48.9-14.1000120.9
813D35.1Very low35.6Very low147 Ų147139.6 Ų139.679%0.78674%0.741SS**  trans78.5126.8143.7-54.9-22.5000123.7
814E34.4Very low35.5Very low177 Ų177142.9 Ų142.983%0.82774%0.744SS**  trans60.9115.4149.4-60.8-172.715100123.2
815V36.3Very low35.7Very low134 Ų134138.8 Ų138.881%0.81275%0.746SS**  43.3116.9127.3-173.30000117.5
816P40.1Very low35.6Very low129 Ų129138.4 Ų138.484%0.83874%0.739SS**  -154-165.987.143-23.3000117.9
817Y36.4Very low35.8Very low212 Ų212137.6 Ų137.683%0.83174%0.735SS**  trans-95.1158.2-166.1-171-111.8000113.5
818S35.6Very low35.7Very low79 Ų79143 Ų14355%0.55274%0.741SS**  trans59.6127154.663.50000122.9
819D37.6Very low35.6Very low155 Ų155142.4 Ų142.483%0.82974%0.738SS**  82.2102126.5-61.4-0.7000123.6
820D38.1Very low35.6Very low131 Ų131142.5 Ų142.570%0.70173%0.733SS**  113.2132.3112.2-141.924.7000123.8
821H39.6Very low35.4Very low127 Ų127148.5 Ų148.559%0.58875%0.75SS**  trans58.7115.9147.6-84.311.2000126.7
822K37Very low35.4Very low159 Ų159144.1 Ų144.169%0.69175%0.752SS**  82.485122.6-67.8169.2176.6157.20123.9
823S33.5Very low35.6Very low101 Ų101146.1 Ų146.171%0.70676%0.761SS**  59.7155.8109.174.10000125.6
824K36.5Very low35.6Very low211 Ų211143.5 Ų143.592%0.91776%0.76SS**  trans95.2145.7-179.7-57161.3-174.9171.40114
825G34.6Very low35.7Very low78 Ų78144.2 Ų144.280%0.80476%0.761SS**  cis130.4144.8-2.800000112.5
826Q31.9Very low36.1Very low163 Ų163141.4 Ų141.476%0.76275%0.747SS**  cis-174.2166.4-0.1-167.1-159.745.900109.7
827K36.1Very low36.1Very low173 Ų173145.7 Ų145.775%0.75275%0.748SS**  trans86.2157.1164.4-49.5168.8-178.2169.50116.4
828R32.1Very low36.1Very low217 Ų217139.8 Ų139.882%0.81974%0.743SS**  cis-164.9160.9-6.1-133.6-172.1168.8165.2-3.1112.5
829S32.2Very low36.4Very low86 Ų86143.7 Ų143.760%0.60176%0.756SS**  trans60.4148.4133-1630000121.1
830E33.5Very low36.6Very low154 Ų154142.7 Ų142.772%0.7275%0.749SS**  cis-178.9160.9-31.1-100.8152.1127.800108.6
831K35.2Very low36.7Very low214 Ų214140.1 Ų140.193%0.9375%0.754SS**  trans132.9137.4145.9-73.8166.2-178.5178.20115.2
832G34.6Very low37Very low73 Ų73140.6 Ų140.675%0.75376%0.759SS**  trans158.686.5165.800000117.3
833I36.9Very low37.4Very low148 Ų148137.3 Ų137.376%0.75975%0.752SS**  trans9124.2146.4-56151.9000116.9F835I833-F835 HydrophobicContact CG2-CD2 3.8Å; I833-F835 HydrophobicContact CG2-CE2 3.75Å
834A34.5Very low37.9Very low92 Ų92138.3 Ų138.376%0.7675%0.754SS**  cis87.183.828.200000117.3
835F37.2Very low38.5Very low193 Ų193133.5 Ų133.585%0.84674%0.742SS**  trans-158.9160.6163.1-81.5-86.2000109.2I833I833-F835 HydrophobicContact CG2-CD2 3.8Å; I833-F835 HydrophobicContact CG2-CE2 3.75Å
836S44.4Very low39.2Very low75 Ų75134.5 Ų134.552%0.52473%0.728SS.*  cis-175.8138.8-35.357.70000111.5
837Y40.2Very low40.3Very low219 Ų219130.4 Ų130.486%0.85972%0.718SS**  trans65.9137.1170.8-50.3-69.6000116.5
838A36.9Very low41Very low87 Ų87126.8 Ų126.872%0.71971%0.71SS**  cis82.677.736.800000114.6
839I42.5Very low41.9Very low162 Ų162120.2 Ų120.283%0.83170%0.696SS**  trans-160.7164.1163.3-101.7149.9000107.5
840I41.1Very low42.9Very low134 Ų134120.8 Ų120.869%0.68769%0.692SS**  trans70.235.4-173.8-26.9-174.4000116.1L842 V843I840-L842 PolarHBondContact O-N 3.08Å; I840-V843 HydrophobicContact CG2-CB 4.19Å; I840-V843 HydrophobicContact CG2-CG2 3.81Å
841G41.1Very low43.9Very low77 Ų77118.1 Ų118.179%0.79469%0.686SS**  trans-8872.815200000111
842L44Very low44.6Very low136 Ų136113.8 Ų113.871%0.71267%0.673SS**SBendtrans-168.8-14.4175.2-115.7160.9000117.4I840I840-L842 PolarHBondContact O-N 3.08Å
843V46.6Very low45.4Very low90 Ų90116 Ų11655%0.54567%0.667SS.*SBendtrans-98.9-32.3-164.2-177.80000114.4I840 T845 I846I840-V843 HydrophobicContact CG2-CB 4.19Å; I840-V843 HydrophobicContact CG2-CG2 3.81Å; V843-T845 VanDerWaalsContact C-N 3.33Å; V843-T845 PolarHBondContact O-N 3.33Å; V843-I846 PolarHBondContact O-N 3.36Å
844V44.6Very low46.2Very low123 Ų123115.3 Ų115.375%0.74566%0.664SS**Hα-helixtrans-75.6-20.3-171.9-175.50000113.1I846V844-I846 PolarHBondContact O-N 3.22Å
845T48.1Very low47Very low109 Ų109116.4 Ų116.467%0.66966%0.661SS**Hα-helixtrans-72.3-10.8176.641.80000114.3V843V843-T845 VanDerWaalsContact C-N 3.33Å; V843-T845 PolarHBondContact O-N 3.33Å
846I50Low47.5Very low99 Ų99109.6 Ų109.651%0.50865%0.645SS.*Hα-helixtrans-95.1-34.1-175.2-64175.6000112V843 V844 V848 C849 L850V843-I846 PolarHBondContact O-N 3.36Å; V844-I846 PolarHBondContact O-N 3.22Å; I846-V848 VanDerWaalsContact C-N 3.34Å; I846-V848 PolarHBondContact O-N 2.91Å; I846-C849 PolarHBondContact O-N 3.31Å; I846-L850 HydrophobicContact CG2-CD1 4.25Å; I846-L850 PolarHBondContact O-N 2.82Å
847S53.9Low47.6Very low77 Ų77116.5 Ų116.554%0.53866%0.659SS.*Hα-helixtrans-66.1-31.2-175.7-55.60000114.1
848V51.6Low47.6Very low98 Ų98110.8 Ų110.859%0.59466%0.658SS**Hα-helixtrans-74.2-36.6-178.9-177.40000111.8I846I846-V848 VanDerWaalsContact C-N 3.34Å; I846-V848 PolarHBondContact O-N 2.91Å
849C49.9Very low47.7Very low78 Ų78111.2 Ų111.253%0.52766%0.661SS.*Hα-helixtrans-70.1-33.7177.8-65.90000112.9I846 L853I846-C849 PolarHBondContact O-N 3.31Å; C849-L853 WeakPolarHBondContact O-CG 3.37Å; C849-L853 PolarHBondContact O-N 2.76Å; C849-L853 VanDerWaalsContact O-N 3.14Å
850L53.1Low47.4Very low98 Ų98109.3 Ų109.351%0.51366%0.657SS.*Hα-helixtrans-69.7-34.7-177.8-100.5162.2000113.7I846 L854I846-L850 HydrophobicContact CG2-CD1 4.25Å; I846-L850 PolarHBondContact O-N 2.82Å; L850-L854 WeakPolarHBondContact O-CG 3.42Å; L850-L854 PolarHBondContact O-N 3.34Å
851V55.2Low47.3Very low98 Ų98110.8 Ų110.859%0.59467%0.666SS**Hα-helixtrans-69.4-42.6176.61790000111L853 L854 V855V851-L853 VanDerWaalsContact C-N 3.31Å; V851-L853 PolarHBondContact O-N 2.75Å; V851-L854 PolarHBondContact O-N 3.37Å; V851-V855 PolarHBondContact O-N 3.14Å
852L51.2Low47Very low124 Ų124115.2 Ų115.265%0.64967%0.67SS**Hα-helixtrans-64.2-33.9177.2-69.8169.7000112.7L854 G856L852-L854 VanDerWaalsContact C-N 3.32Å; L852-L854 PolarHBondContact O-N 3.27Å; L852-G856 PolarHBondContact O-N 3.19Å
853L51.5Low46.5Very low119 Ų119120.8 Ų120.862%0.62368%0.682SS**Hα-helixtrans-72.7-19.1176.9-75.8169.3000114.6C849 V851C849-L853 WeakPolarHBondContact O-CG 3.37Å; C849-L853 PolarHBondContact O-N 2.76Å; C849-L853 VanDerWaalsContact O-N 3.14Å; V851-L853 VanDerWaalsContact C-N 3.31Å; V851-L853 PolarHBondContact O-N 2.75Å
854L52.2Low46Very low133 Ų133121.1 Ų121.170%0.69669%0.694SS**Hα-helixtrans-95-34.7179.1-70173.3000113L850 V851 L852L850-L854 WeakPolarHBondContact O-CG 3.42Å; L850-L854 PolarHBondContact O-N 3.34Å; V851-L854 PolarHBondContact O-N 3.37Å; L852-L854 VanDerWaalsContact C-N 3.32Å; L852-L854 PolarHBondContact O-N 3.27Å
855V51.5Low45.7Very low115 Ų115121.1 Ų121.170%0.69769%0.694SS**Hα-helixtrans-72.6-31.5172.3-177.50000111.2V851 R857V851-V855 PolarHBondContact O-N 3.14Å; V855-R857 PolarHBondContact O-N 3.28Å
856G47.7Very low45.2Very low50 Ų50122.4 Ų122.452%0.51570%0.697SS.*THydrogen-bonded Turntrans-69.27-179.800000117.2L852L852-G856 PolarHBondContact O-N 3.19Å
857R46.3Very low44.5Very low220 Ų220125.3 Ų125.383%0.8371%0.706SS**THydrogen-bonded Turntrans-112.41.3-176-80.2-173.4166.3-166.7-3.9116.1V855V855-R857 PolarHBondContact O-N 3.28Å
858A40.6Very low43.7Very low100 Ų100128.4 Ų128.483%0.82671%0.712SS**SBendtrans-97.9-8.5178.900000115
859A38.3Very low42.9Very low96 Ų96132.1 Ų132.179%0.79372%0.723SS**SBendtrans-106.80.7-168.800000115.3
860T37.7Very low42.2Very low121 Ų121137.2 Ų137.274%0.74274%0.739SS**  trans-121.744.4-162.5-17.90000113.3
861L37.8Very low41.5Very low165 Ų165138.6 Ų138.686%0.86475%0.752SS**SBendtrans-147.646.2179.8-123175.7000114.4
862L36.3Very low40.7Very low170 Ų170138.7 Ų138.789%0.8976%0.757SS**SBendtrans-165.5110.3162.5-109.6163.7000111.3
863R32.5Very low40.1Very low253 Ų253138.4 Ų138.496%0.95577%0.765SS**  trans117.881.3172.3-67.8171.7-168.8-159.44.8114.9
864A36.2Very low39.5Very low98 Ų98138.8 Ų138.881%0.8178%0.775SS**  trans-163.152.2165.500000114.1
865T38.9Very low38.8Very low122 Ų122139.1 Ų139.175%0.74878%0.779SS**  trans-170126.917043.80000106.2
866D36Very low38.2Very low137 Ų137140.4 Ų140.473%0.73378%0.783SS**  cis-136.8153.1-4.2-65.3-55.4000106.3
867K36.1Very low37.6Very low160 Ų160145.4 Ų145.470%0.69680%0.798SS**  cis73.7126.548.4-145.1-178179.4-80.60112.5
868E36.6Very low37.1Very low142 Ų142141 Ų14166%0.66480%0.796SS**  trans61.8145.2-178.9-79.7111.2-122.100116.5
869E35.6Very low36.9Very low175 Ų175143.6 Ų143.682%0.81879%0.794SS**  cis-153.2169.7-10.1-136.3173.9178.200110.5
870E35.1Very low36.8Very low186 Ų186146.7 Ų146.787%0.86979%0.794SS**  trans-82.1125.9170.8-66.8-176.1110.600111.3
871T37.6Very low36.8Very low127 Ų127148.6 Ų148.678%0.77980%0.798SS**  trans-163.1114.1151.91.40000114.1
872S39.3Very low36.7Very low99 Ų99147.3 Ų147.369%0.69279%0.793SS**  trans40.2115.4149.161.60000122.2
873S37.6Very low36.7Very low118 Ų118145.4 Ų145.483%0.82579%0.785SS**  trans73.9145.7138.1-52.20000120.9
874P39.1Very low37.1Very low128 Ų128135.6 Ų135.683%0.83177%0.77SS**  cis-112.90-23.938.9-27.4000113.7R21 L22R21-P874 PolarHBondContact NH1-O 3.44Å; L22-P874 HydrophobicContact CD2-CB 4.18Å

Retrieved 874 of 874 residues in 200 ms (Link to these results)