A0A087Y1F4_POEFO Loading...

EGF-like domain-containing protein

AlphaFold DB , UniProt , Accession A0A087Y1F4, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 1,086 aa.

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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
1C55.6Low66.3Low122 Ų122100.4 Ų100.482%0.82456%0.557SS**  0168.70-63.20000109.8E10C1-E10 PolarHBondContact N-O 3.18Å
2V63.9Low66.5Low150 Ų15094.3 Ų94.391%0.90953%0.526SS*.PPolyproline II helixtrans-94120.6163.8-178.30000106.7
3C65.2Low66.4Low42 Ų4294.5 Ų94.528%0.28452%0.52SS..PPolyproline II helixtrans-88.3146.2-174.5-51.10000111.3W7 C12C3-W7 HydrophobicContact CB-CB 4.3Å; C3-W7 WeakPolarHBondContact CB-O 3.32Å; C3-C12 WeakPolarHBondContact CA-SG 3.18Å; C3-C12 HydrophobicContact CB-CB 3.77Å; C3-C12 WeakPolarHBondContact CB-SG 3.27Å; C3-C12 WeakPolarHBondContact SG-CA 3.06Å; C3-C12 WeakPolarHBondContact SG-CB 3.15Å; C3-C12 CovalentContact SG-SG 2.03Å; C3-C12 PolarHBondContact SG-SG 2.61Å
4T67.8Low66.3Low106 Ų10692.6 Ų92.665%0.6551%0.506SS*.PPolyproline II helixtrans-67.1153166.743.80000110.2G6 W7T4-G6 PolarHBondContact O-N 3.31Å; T4-W7 PolarHBondContact O-N 2.85Å; T4-W7 VanDerWaalsContact O-N 3.15Å
5L64.3Low66.2Low143 Ų14387.7 Ų87.775%0.74948%0.48SS*.THydrogen-bonded Turntrans-48.8136.6177.7-75.4158.5000111.1L20L5-L20 HydrophobicContact CB-CB 4.47Å
6G67.4Low66.2Low9 Ų984.9 Ų84.99%0.09348%0.477CS..THydrogen-bonded Turntrans90-11.1-175.300000116.5T4 G16 D17T4-G6 PolarHBondContact O-N 3.31Å; G6-G16 WeakPolarHBondContact O-CA 3.29Å; G6-G16 PolarHBondContact O-N 2.98Å; G6-D17 WeakPolarHBondContact CA-O 3.44Å; G6-D17 PolarHBondContact O-N 3.06Å; G6-D17 VanDerWaalsContact O-N 3.12Å
7W71.3Confident66.4Low89 Ų8983.1 Ų83.134%0.33747%0.466SS..EExtended strand (participates in β ladder)trans-117.4142-177.9-63.481.7000113.2C3 T4 V15 I21C3-W7 HydrophobicContact CB-CB 4.3Å; C3-W7 WeakPolarHBondContact CB-O 3.32Å; T4-W7 PolarHBondContact O-N 2.85Å; T4-W7 VanDerWaalsContact O-N 3.15Å; W7-V15 HydrophobicContact CE3-CG2 4.18Å; W7-V15 HydrophobicContact CH2-CG2 3.92Å; W7-V15 HydrophobicContact CZ3-CG2 3.72Å; W7-I21 HydrophobicContact CD2-CD1 4.19Å; W7-I21 HydrophobicContact CG-CD1 4.41Å; W7-I21 HydrophobicContact CZ2-CD1 3.85Å; W7-I21 HydrophobicContact CZ2-CG2 4.39Å
8I67.4Low66.4Low96 Ų9678.6 Ų78.649%0.49244%0.441SS..EExtended strand (participates in β ladder)trans-137.5165-173.361.9173.6000113.3C12 Q13 H14I8-C12 CarbonylContact O-C 3.59Å; I8-Q13 PolarHBondContact O-N 3.17Å; I8-H14 HydrophobicContact CG1-CB 4Å; I8-H14 PolarHBondContact N-O 3.14Å; I8-H14 PolarHBondContact O-N 2.76Å
9G64.9Low66.5Low37 Ų3775.7 Ų75.738%0.38143%0.426SS..SBendtrans103.4160.8-177.900000114.1F11 C12G9-F11 PolarHBondContact O-N 2.84Å; G9-F11 VanDerWaalsContact O-N 3.12Å; G9-C12 PolarHBondContact O-N 2.71Å
10E70.1Confident66.5Low159 Ų15976.6 Ų76.674%0.74343%0.429SS*.THydrogen-bonded Turntrans-55.1-33.3-175.1-75.6-164.612100114.1C1C1-E10 PolarHBondContact N-O 3.18Å
11F70.9Confident66.6Low151 Ų15175.5 Ų75.566%0.66242%0.422SS*.THydrogen-bonded Turntrans-112.114.3178.2-52.4-80000112.9G9 Q13G9-F11 PolarHBondContact O-N 2.84Å; G9-F11 VanDerWaalsContact O-N 3.12Å; F11-Q13 VanDerWaalsContact C-N 3.29Å; F11-Q13 VanDerWaalsContact C-OE1 3.31Å; F11-Q13 PolarHBondContact O-N 2.95Å
12C68.9Low66.9Low27 Ų2774.3 Ų74.318%0.18240%0.404CS..SBendtrans61.330.5-176.5-46.80000114.6C3 I8 G9C3-C12 WeakPolarHBondContact CA-SG 3.18Å; C3-C12 HydrophobicContact CB-CB 3.77Å; C3-C12 WeakPolarHBondContact CB-SG 3.27Å; C3-C12 WeakPolarHBondContact SG-CA 3.06Å; C3-C12 WeakPolarHBondContact SG-CB 3.15Å; C3-C12 CovalentContact SG-SG 2.03Å; C3-C12 PolarHBondContact SG-SG 2.61Å; I8-C12 CarbonylContact O-C 3.59Å; G9-C12 PolarHBondContact O-N 2.71Å
13Q66.1Low66.4Low97 Ų9772 Ų7245%0.45340%0.395SS..  trans-89.8-3.8-170.375.9-76.7-1.500115.5I8 F11I8-Q13 PolarHBondContact O-N 3.17Å; F11-Q13 VanDerWaalsContact C-N 3.29Å; F11-Q13 VanDerWaalsContact C-OE1 3.31Å; F11-Q13 PolarHBondContact O-N 2.95Å
14H64Low66Low69 Ų6976.7 Ų76.732%0.31942%0.417SS..EExtended strand (participates in β ladder)trans-117.6143.4178.5-58.1-75.1000110.6I8 P38I8-H14 HydrophobicContact CG1-CB 4Å; I8-H14 PolarHBondContact N-O 3.14Å; I8-H14 PolarHBondContact O-N 2.76Å; H14-P38 PolarHBondContact ND1-O 3.39Å; H14-P38 VanDerWaalsContact ND1-O 3.12Å
15V65.6Low65.7Low19 Ų1973.5 Ų73.512%0.11540%0.399CS..EExtended strand (participates in β ladder)trans-76.2128.7171.9177.80000108.5W7 I21 P42W7-V15 HydrophobicContact CE3-CG2 4.18Å; W7-V15 HydrophobicContact CH2-CG2 3.92Å; W7-V15 HydrophobicContact CZ3-CG2 3.72Å; V15-I21 HydrophobicContact CG1-CD1 3.89Å; V15-I21 HydrophobicContact CG2-CD1 4.45Å; V15-P42 HydrophobicContact CG1-CB 4.44Å
16G66.2Low65.6Low42 Ų4268 Ų6843%0.43337%0.372SS..SBendtrans-102.1-38.7176.600000113.2G6G6-G16 WeakPolarHBondContact O-CA 3.29Å; G6-G16 PolarHBondContact O-N 2.98Å
17D69.6Low65.4Low55 Ų5571.5 Ų71.529%0.29439%0.389SS..  trans-154.2115.3174.1-176.2-10.2000109.6G6 C19 L20 S34G6-D17 WeakPolarHBondContact CA-O 3.44Å; G6-D17 PolarHBondContact O-N 3.06Å; G6-D17 VanDerWaalsContact O-N 3.12Å; D17-C19 VanDerWaalsContact C-N 3.32Å; D17-C19 PolarHBondContact O-N 3.1Å; D17-C19 WeakPolarHBondContact OD1-CB 3.4Å; D17-C19 PolarHBondContact OD1-N 2.99Å; D17-L20 HydrophobicContact CB-CD1 4.17Å; D17-L20 HydrophobicContact CB-CG 4.32Å; D17-L20 PolarHBondContact O-N 3.44Å; D17-S34 WeakPolarHBondContact OD1-CB 3Å
18A66.2Low64.8Low2 Ų271.9 Ų71.92%0.01740%0.397CS..G310 helixtrans-67.9-29.1179.600000113.4L20 I21 Q22 S34 S36 P42 Y44A18-L20 PolarHBondContact O-N 2.9Å; A18-I21 PolarHBondContact O-N 3.23Å; A18-Q22 PolarHBondContact O-N 3.24Å; A18-S34 PolarHBondContact N-OG 3.34Å; A18-S34 VanDerWaalsContact N-OG 3.11Å; A18-S36 WeakPolarHBondContact CB-OG 3.08Å; A18-P42 HydrophobicContact CB-CB 3.76Å; A18-Y44 HydrophobicContact CB-CD1 4.44Å
19C67.8Low64.4Low23 Ų2370.8 Ų70.816%0.15541%0.409CS..G310 helixtrans-68.7-20-178.7-68.20000112.8D17 C32 I33 S34D17-C19 VanDerWaalsContact C-N 3.32Å; D17-C19 PolarHBondContact O-N 3.1Å; D17-C19 WeakPolarHBondContact OD1-CB 3.4Å; D17-C19 PolarHBondContact OD1-N 2.99Å; C19-C32 HydrophobicContact CB-CB 3.79Å; C19-C32 WeakPolarHBondContact CB-SG 3.01Å; C19-C32 WeakPolarHBondContact SG-CB 3.29Å; C19-C32 CovalentContact SG-SG 2.04Å; C19-C32 PolarHBondContact SG-SG 2.81Å; C19-I33 PolarHBondContact SG-N 3.1Å; C19-S34 PolarHBondContact SG-N 2.86Å; C19-S34 VanDerWaalsContact SG-N 3.44Å
20L67.5Low64.3Low93 Ų9369.8 Ų69.849%0.48740%0.397SS..G310 helixtrans-88-9.2173.4-63.4177.6000113.5L5 D17 A18L5-L20 HydrophobicContact CB-CB 4.47Å; D17-L20 HydrophobicContact CB-CD1 4.17Å; D17-L20 HydrophobicContact CB-CG 4.32Å; D17-L20 PolarHBondContact O-N 3.44Å; A18-L20 PolarHBondContact O-N 2.9Å
21I67.7Low64.3Low54 Ų5466.6 Ų66.628%0.27739%0.389SS..THydrogen-bonded Turntrans-94.5-33.5-179.7-56.8171.6000111W7 V15 A18W7-I21 HydrophobicContact CD2-CD1 4.19Å; W7-I21 HydrophobicContact CG-CD1 4.41Å; W7-I21 HydrophobicContact CZ2-CD1 3.85Å; W7-I21 HydrophobicContact CZ2-CG2 4.39Å; V15-I21 HydrophobicContact CG1-CD1 3.89Å; V15-I21 HydrophobicContact CG2-CD1 4.45Å; A18-I21 PolarHBondContact O-N 3.23Å
22Q62.6Low64.3Low97 Ų9761.3 Ų61.345%0.45337%0.371SS..SBendtrans-123.881.8173.2-69.3-171.3-12.100110.7A18 D24 S25 Y44A18-Q22 PolarHBondContact O-N 3.24Å; Q22-D24 VanDerWaalsContact C-N 3.28Å; Q22-D24 PolarHBondContact O-N 2.83Å; Q22-S25 PolarHBondContact OE1-OG 2.76Å; Q22-Y44 PolarHBondContact OE1-OH 2.83Å
23S53.2Low64.4Low102 Ų10262.7 Ų62.771%0.71338%0.375SS*.THydrogen-bonded Turntrans-71.2-9.9-170.4550000116.6
24D57.1Low64.4Low141 Ų14159.9 Ų59.975%0.75437%0.366SS*.THydrogen-bonded Turntrans-118.19.5-172.9-75.7-47.9000114.2Q22Q22-D24 VanDerWaalsContact C-N 3.28Å; Q22-D24 PolarHBondContact O-N 2.83Å
25S60.8Low64.6Low39 Ų3960 Ų6027%0.27337%0.372SS..SBendtrans-78.1-33.1-173.1-62.20000114.8Q22 L27 Y44Q22-S25 PolarHBondContact OE1-OG 2.76Å; S25-L27 PolarHBondContact O-N 3.18Å; S25-Y44 WeakPolarHBondContact CB-OH 3.42Å; S25-Y44 PolarHBondContact OG-OH 3.23Å
26C62.3Low64.4Low27 Ų2760.4 Ų60.418%0.18238%0.376CS..SBendtrans-88.9102.3177-60.60000110.5A30 C32 C46 I57C26-A30 HydrophobicContact CB-CB 4.39Å; C26-C32 HydrophobicContact CB-CB 4.47Å; C26-C32 VanDerWaalsContact SG-CB 3.54Å; C26-C46 WeakPolarHBondContact CA-SG 3.39Å; C26-C46 HydrophobicContact CB-CB 3.84Å; C26-C46 WeakPolarHBondContact CB-SG 3.49Å; C26-C46 WeakPolarHBondContact SG-CB 3.01Å; C26-C46 CovalentContact SG-SG 2.04Å; C26-C46 PolarHBondContact SG-SG 3.05Å; C26-I57 HydrophobicContact CB-CD1 4.4Å
27L62.7Low64Low83 Ų8365 Ų6544%0.43539%0.386SS..  trans-79.8167.4-178.3-64.1172.1000112.8S25 G29S25-L27 PolarHBondContact O-N 3.18Å; L27-G29 VanDerWaalsContact C-N 3.34Å; L27-G29 PolarHBondContact O-N 2.04Å
28N58.3Low63.4Low96 Ų9666.6 Ų66.651%0.51340%0.399SS..THydrogen-bonded Turntrans58.334.2171.5-58.4-49.1000116A30 F52 I57N28-A30 VanDerWaalsContact C-N 3.33Å; N28-A30 PolarHBondContact O-N 2.04Å; N28-F52 HydrophobicContact CB-CE2 4.46Å; N28-I57 HydrophobicContact CB-CG2 4.26Å; N28-I57 PolarHBondContact ND2-O 3.37Å
29G61.1Low63Low73 Ų7373 Ų7375%0.75344%0.438SS*.THydrogen-bonded Turntrans76.914.4171.500000115.2L27L27-G29 VanDerWaalsContact C-N 3.34Å; L27-G29 PolarHBondContact O-N 2.04Å
30A62.8Low62.5Low16 Ų1673.7 Ų73.713%0.13244%0.444CS..PPolyproline II helixtrans-71154.5173.800000112.9C26 N28 C46 K47 P49 I57C26-A30 HydrophobicContact CB-CB 4.39Å; N28-A30 VanDerWaalsContact C-N 3.33Å; N28-A30 PolarHBondContact O-N 2.04Å; A30-C46 HydrophobicContact CB-CB 4.48Å; A30-K47 WeakPolarHBondContact CB-O 3.1Å; A30-P49 HydrophobicContact CB-CG 4.48Å; A30-I57 HydrophobicContact CB-CD1 3.18Å; A30-I57 HydrophobicContact CB-CG1 4.34Å
31T69.8Low62.1Low93 Ų9373.6 Ų73.657%0.57145%0.449SS*.EExtended strand (participates in β ladder)trans-91.3119-179.7-42.50000110.5K47T31-K47 PolarHBondContact N-O 2.89Å; T31-K47 PolarHBondContact O-N 3.29Å
32C70.6Confident61.8Low40 Ų4073.7 Ų73.727%0.2745%0.453SS..EExtended strand (participates in β ladder)trans-70.8136172.2-173.20000110.8C19 C26C19-C32 HydrophobicContact CB-CB 3.79Å; C19-C32 WeakPolarHBondContact CB-SG 3.01Å; C19-C32 WeakPolarHBondContact SG-CB 3.29Å; C19-C32 CovalentContact SG-SG 2.04Å; C19-C32 PolarHBondContact SG-SG 2.81Å; C26-C32 HydrophobicContact CB-CB 4.47Å; C26-C32 VanDerWaalsContact SG-CB 3.54Å
33I70.8Confident61.8Low55 Ų5573.8 Ų73.828%0.28245%0.453SS..EExtended strand (participates in β ladder)trans-128.7116.9175.5-56.7179.6000108.4C19 Y44 Y45 K47C19-I33 PolarHBondContact SG-N 3.1Å; I33-Y44 CarbonylContact O-C 3.26Å; I33-Y44 VanDerWaalsContact O-CA 3.31Å; I33-Y44 WeakPolarHBondContact O-CA 3.09Å; I33-Y45 HydrophobicContact CB-CD1 4.21Å; I33-Y45 HydrophobicContact CB-CE1 3.78Å; I33-Y45 HydrophobicContact CD1-CE2 4.25Å; I33-Y45 HydrophobicContact CG2-CD1 4.43Å; I33-Y45 HydrophobicContact CG2-CE1 3.67Å; I33-Y45 PolarHBondContact N-O 3.02Å; I33-Y45 PolarHBondContact O-N 3.4Å; I33-K47 HydrophobicContact CD1-CB 3.87Å; I33-K47 HydrophobicContact CD1-CD 3.98Å
34S65.9Low62.6Low38 Ų3872.7 Ų72.727%0.26643%0.434SS..EExtended strand (participates in β ladder)trans-80.2133.1177.6173.20000110.9D17 A18 C19D17-S34 WeakPolarHBondContact OD1-CB 3Å; A18-S34 PolarHBondContact N-OG 3.34Å; A18-S34 VanDerWaalsContact N-OG 3.11Å; C19-S34 PolarHBondContact SG-N 2.86Å; C19-S34 VanDerWaalsContact SG-N 3.44Å
35T67.8Low63.2Low71 Ų7171.8 Ų71.844%0.43642%0.421SS..  trans-120.111.1179.951.20000112.8E43 Y45T35-E43 PolarHBondContact N-O 3.37Å; T35-E43 PolarHBondContact OG1-O 2.91Å; T35-Y45 HydrophobicContact CG2-CD1 3.61Å; T35-Y45 HydrophobicContact CG2-CE1 3.6Å
36S61.5Low63.7Low29 Ų2970.9 Ų70.920%0.20342%0.415CS..  trans-60.5132.9-173.1-59.40000113.4A18 E43A18-S36 WeakPolarHBondContact CB-OG 3.08Å; S36-E43 PolarHBondContact N-O 2.91Å; S36-E43 PolarHBondContact OG-N 3.03Å; S36-E43 PolarHBondContact OG-O 3.44Å
37Q58.9Low63.6Low138 Ų13876 Ų7665%0.64543%0.434SS*.  trans-94.5158.1168.3-67.3-166.97.900111.3T39 S40Q37-T39 PolarHBondContact O-N 3.42Å; Q37-S40 PolarHBondContact N-OG 2.72Å; Q37-S40 PolarHBondContact O-N 2.69Å; Q37-S40 PolarHBondContact O-OG 2.77Å
38P56.2Low63.6Low88 Ų8874.7 Ų74.757%0.57143%0.431SS*.THydrogen-bonded Turntrans-65.84.5-166.4-24.535.9000118H14H14-P38 PolarHBondContact ND1-O 3.39Å; H14-P38 VanDerWaalsContact ND1-O 3.12Å
39T57.3Low63.7Low136 Ų13672 Ų7283%0.83442%0.418SS*.THydrogen-bonded Turntrans-142.16.9-176.154.80000114.9Q37Q37-T39 PolarHBondContact O-N 3.42Å
40S57.9Low63.5Low38 Ų3873.2 Ų73.227%0.26641%0.413SS..SBendtrans-107.1164.6178.656.30000112.1Q37Q37-S40 PolarHBondContact N-OG 2.72Å; Q37-S40 PolarHBondContact O-N 2.69Å; Q37-S40 PolarHBondContact O-OG 2.77Å
41P59.1Low63.1Low92 Ų9273.6 Ų73.660%0.59742%0.417SS*.SBendtrans-56.3158.5167.524.1-35.2000112E43P41-E43 PolarHBondContact O-N 2.04Å
42P60.7Low62.7Low55 Ų5572.1 Ų72.136%0.35740%0.402SS..  trans-66.8103.2-175.626.6-34.4000111.5V15 A18V15-P42 HydrophobicContact CG1-CB 4.44Å; A18-P42 HydrophobicContact CB-CB 3.76Å
43E63.6Low62.2Low100 Ų10072.8 Ų72.847%0.46741%0.405SS..  trans-100134.2177.6-75170.2-165.200110.8T35 S36 P41T35-E43 PolarHBondContact N-O 3.37Å; T35-E43 PolarHBondContact OG1-O 2.91Å; S36-E43 PolarHBondContact N-O 2.91Å; S36-E43 PolarHBondContact OG-N 3.03Å; S36-E43 PolarHBondContact OG-O 3.44Å; P41-E43 PolarHBondContact O-N 2.04Å
44Y70.2Confident61.7Low78 Ų7872.3 Ų72.331%0.30641%0.414SS..EExtended strand (participates in β ladder)trans-147.4160.317764.4-84.7000109.5A18 Q22 S25 I33A18-Y44 HydrophobicContact CB-CD1 4.44Å; Q22-Y44 PolarHBondContact OE1-OH 2.83Å; S25-Y44 WeakPolarHBondContact CB-OH 3.42Å; S25-Y44 PolarHBondContact OG-OH 3.23Å; I33-Y44 CarbonylContact O-C 3.26Å; I33-Y44 VanDerWaalsContact O-CA 3.31Å; I33-Y44 WeakPolarHBondContact O-CA 3.09Å
45Y69.3Low61.2Low122 Ų12279.5 Ų79.548%0.47844%0.443SS..EExtended strand (participates in β ladder)trans-137154.7166.675.6-79.4000110.5I33 T35I33-Y45 HydrophobicContact CB-CD1 4.21Å; I33-Y45 HydrophobicContact CB-CE1 3.78Å; I33-Y45 HydrophobicContact CD1-CE2 4.25Å; I33-Y45 HydrophobicContact CG2-CD1 4.43Å; I33-Y45 HydrophobicContact CG2-CE1 3.67Å; I33-Y45 PolarHBondContact N-O 3.02Å; I33-Y45 PolarHBondContact O-N 3.4Å; T35-Y45 HydrophobicContact CG2-CD1 3.61Å; T35-Y45 HydrophobicContact CG2-CE1 3.6Å
46C70.9Confident60.7Low21 Ų2180.6 Ų80.614%0.14245%0.446CS..EExtended strand (participates in β ladder)trans-100128.5-178.9-52.70000111.1C26 A30 I57C26-C46 WeakPolarHBondContact CA-SG 3.39Å; C26-C46 HydrophobicContact CB-CB 3.84Å; C26-C46 WeakPolarHBondContact CB-SG 3.49Å; C26-C46 WeakPolarHBondContact SG-CB 3.01Å; C26-C46 CovalentContact SG-SG 2.04Å; C26-C46 PolarHBondContact SG-SG 3.05Å; A30-C46 HydrophobicContact CB-CB 4.48Å; C46-I57 HydrophobicContact CB-CD1 3.26Å; C46-I57 HydrophobicContact CB-CG1 4.26Å
47K61.1Low61Low134 Ų13479.2 Ų79.258%0.58344%0.437SS*.EExtended strand (participates in β ladder)trans-88.9117.1175.3-170.6174.5179.8178.90110.3A30 T31 I33A30-K47 WeakPolarHBondContact CB-O 3.1Å; T31-K47 PolarHBondContact N-O 2.89Å; T31-K47 PolarHBondContact O-N 3.29Å; I33-K47 HydrophobicContact CD1-CB 3.87Å; I33-K47 HydrophobicContact CD1-CD 3.98Å
48C61.2Low60.8Low56 Ų5679.4 Ų79.438%0.37844%0.436SS..PPolyproline II helixtrans-71.3141-171.5-65.60000113.7F52C48-F52 WeakPolarHBondContact CB-O 3.47Å
49P60.2Low60.9Low38 Ų3877.2 Ų77.225%0.24742%0.42CS..PPolyproline II helixtrans-66.9155.4154.4-12.929.1000110.2A30 A51 F52A30-P49 HydrophobicContact CB-CG 4.48Å; P49-A51 PolarHBondContact O-N 3.33Å; P49-F52 PolarHBondContact O-N 2.83Å
50P58.3Low60.8Low99 Ų9973.1 Ų73.164%0.64340%0.4SS*.THydrogen-bonded Turntrans-64.7-11.3-168.425.2-35.4000115.9F64P50-F64 HydrophobicContact CB-CD2 4.06Å; P50-F64 HydrophobicContact CB-CE2 3.7Å; P50-F64 HydrophobicContact CG-CE2 3.8Å; P50-F64 HydrophobicContact CG-CZ 4.32Å; P50-F64 VanDerWaalsContact O-CD2 3.28Å; P50-F64 WeakPolarHBondContact O-CD2 3.42Å
51A54.2Low60.9Low25 Ų2573 Ų7321%0.20740%0.397CS..THydrogen-bonded Turntrans-90.6-3-179.800000115.5P49 N61 F64P49-A51 PolarHBondContact O-N 3.33Å; A51-N61 WeakPolarHBondContact O-CB 3.41Å; A51-N61 PolarHBondContact O-N 2.95Å; A51-F64 HydrophobicContact CB-CD1 3.61Å; A51-F64 HydrophobicContact CB-CD2 4.44Å; A51-F64 HydrophobicContact CB-CE1 3.81Å; A51-F64 HydrophobicContact CB-CG 3.95Å; A51-F64 HydrophobicContact CB-CZ 4.32Å
52F61.8Low61.1Low62 Ų6271.5 Ų71.527%0.27238%0.384SS..EExtended strand (participates in β ladder)trans-140155.2-173.8-61.4-86.9000112.9N28 C48 P49 I57 V59 A60N28-F52 HydrophobicContact CB-CE2 4.46Å; C48-F52 WeakPolarHBondContact CB-O 3.47Å; P49-F52 PolarHBondContact O-N 2.83Å; F52-I57 HydrophobicContact CB-CG2 3.73Å; F52-I57 HydrophobicContact CG-CG2 4.24Å; F52-V59 WeakPolarHBondContact CA-O 3.1Å; F52-A60 HydrophobicContact CD1-CB 4.42Å; F52-A60 HydrophobicContact CE1-CB 4.32Å
53T60.3Low61.4Low54 Ų5470 Ų7033%0.33137%0.374SS..EExtended strand (participates in β ladder)trans-141.4171.6-179.957.20000112.9V59 N61T53-V59 PolarHBondContact N-O 2.83Å; T53-V59 WeakPolarHBondContact O-CB 3.05Å; T53-N61 HydrophobicContact CG2-CB 4.33Å
54G59.2Low61.5Low45 Ų4570.6 Ų70.646%0.46438%0.376SS..SBendtrans89.4159.3177.500000115D56 I57G54-D56 PolarHBondContact O-N 3.38Å; G54-I57 PolarHBondContact O-N 2.04Å
55E56.5Low61.1Low189 Ų18972.2 Ų72.288%0.88339%0.393SS*.THydrogen-bonded Turntrans-56.4-41.6-171.4-71.7178.612700114.1
56D57Low60.8Low93 Ų9370.9 Ų70.950%0.49740%0.402SS..THydrogen-bonded Turntrans-97.92.1-177.2-83.50.7000114.3G54 K58G54-D56 PolarHBondContact O-N 3.38Å; D56-K58 VanDerWaalsContact C-N 3.31Å; D56-K58 HydrophobicContact CB-CD 3.94Å; D56-K58 HydrophobicContact CB-CG 4.24Å; D56-K58 PolarHBondContact O-N 3.42Å; D56-K58 IonicContact OD2-NZ 2.7Å; D56-K58 PolarHBondContact OD2-NZ 3.13Å
57I66.1Low60.9Low0 Ų070.4 Ų70.40%040%0.399CS..SBendtrans52.844.9-178.8-47.9149.8000112.9C26 N28 A30 C46 F52 G54C26-I57 HydrophobicContact CB-CD1 4.4Å; N28-I57 HydrophobicContact CB-CG2 4.26Å; N28-I57 PolarHBondContact ND2-O 3.37Å; A30-I57 HydrophobicContact CB-CD1 3.18Å; A30-I57 HydrophobicContact CB-CG1 4.34Å; C46-I57 HydrophobicContact CB-CD1 3.26Å; C46-I57 HydrophobicContact CB-CG1 4.26Å; F52-I57 HydrophobicContact CB-CG2 3.73Å; F52-I57 HydrophobicContact CG-CG2 4.24Å; G54-I57 PolarHBondContact O-N 2.04Å
58K55.4Low61.7Low143 Ų14364.8 Ų64.862%0.62238%0.376SS*.  trans-99.9-2.1173.4-69.8165.8-173.4154.80113D56D56-K58 VanDerWaalsContact C-N 3.31Å; D56-K58 HydrophobicContact CB-CD 3.94Å; D56-K58 HydrophobicContact CB-CG 4.24Å; D56-K58 PolarHBondContact O-N 3.42Å; D56-K58 IonicContact OD2-NZ 2.7Å; D56-K58 PolarHBondContact OD2-NZ 3.13Å
59V57.6Low62.1Low41 Ų4163.1 Ų63.125%0.24837%0.366CS..EExtended strand (participates in β ladder)trans-115.1119.1-168.5-171.10000110.6F52 T53 A79F52-V59 WeakPolarHBondContact CA-O 3.1Å; T53-V59 PolarHBondContact N-O 2.83Å; T53-V59 WeakPolarHBondContact O-CB 3.05Å; V59-A79 HydrophobicContact CG1-CB 3.93Å; V59-A79 WeakPolarHBondContact CG1-O 3.5Å
60A55.4Low62.7Low50 Ų5066 Ų6641%0.41338%0.376SS..EExtended strand (participates in β ladder)trans-77.1132.7175.900000110.9F52 N62F52-A60 HydrophobicContact CD1-CB 4.42Å; F52-A60 HydrophobicContact CE1-CB 4.32Å; A60-N62 PolarHBondContact O-N 3.06Å; A60-N62 VanDerWaalsContact O-N 3.15Å
61N61.5Low63.1Low36 Ų3665 Ų6519%0.19338%0.383CS..  trans-80.794.1176.3-177.6-0.8000110.1A51 T53 C63 F64A51-N61 WeakPolarHBondContact O-CB 3.41Å; A51-N61 PolarHBondContact O-N 2.95Å; T53-N61 HydrophobicContact CG2-CB 4.33Å; N61-C63 PolarHBondContact O-N 2.73Å; N61-C63 VanDerWaalsContact O-N 3.09Å; N61-C63 PolarHBondContact OD1-N 3Å; N61-C63 VanDerWaalsContact OD1-N 3.15Å; N61-F64 HydrophobicContact CB-CB 4.31Å; N61-F64 WeakPolarHBondContact O-CB 3.33Å; N61-F64 PolarHBondContact O-N 3.05Å
62N62.8Low64.1Low61 Ų6164.3 Ų64.333%0.32638%0.379SS..THydrogen-bonded Turntrans-67.1-8-177.9-70.9-15000114.7A60 S80 Y82A60-N62 PolarHBondContact O-N 3.06Å; A60-N62 VanDerWaalsContact O-N 3.15Å; N62-S80 PolarHBondContact ND2-O 2.77Å; N62-Y82 HydrophobicContact CB-CD1 4.04Å
63C66.9Low64.9Low24 Ų2470.4 Ų70.416%0.16240%0.4CS..THydrogen-bonded Turntrans-85.3-12.7168.7-73.80000113.5N61 T65 S66 C74N61-C63 PolarHBondContact O-N 2.73Å; N61-C63 VanDerWaalsContact O-N 3.09Å; N61-C63 PolarHBondContact OD1-N 3Å; N61-C63 VanDerWaalsContact OD1-N 3.15Å; C63-T65 PolarHBondContact O-N 3.4Å; C63-S66 PolarHBondContact O-N 2.84Å; C63-S66 VanDerWaalsContact O-N 3.09Å; C63-C74 VanDerWaalsContact CA-SG 3.53Å; C63-C74 HydrophobicContact CB-CB 3.79Å; C63-C74 WeakPolarHBondContact CB-SG 3.34Å; C63-C74 WeakPolarHBondContact SG-CB 3.19Å; C63-C74 CovalentContact SG-SG 2.04Å; C63-C74 PolarHBondContact SG-SG 2.04Å
64F64.8Low65.7Low112 Ų11269.6 Ų69.649%0.49140%0.396SS..THydrogen-bonded Turntrans-64.8-23.9-177.9179.1-105.8000113.7P50 A51 N61 S66P50-F64 HydrophobicContact CB-CD2 4.06Å; P50-F64 HydrophobicContact CB-CE2 3.7Å; P50-F64 HydrophobicContact CG-CE2 3.8Å; P50-F64 HydrophobicContact CG-CZ 4.32Å; P50-F64 VanDerWaalsContact O-CD2 3.28Å; P50-F64 WeakPolarHBondContact O-CD2 3.42Å; A51-F64 HydrophobicContact CB-CD1 3.61Å; A51-F64 HydrophobicContact CB-CD2 4.44Å; A51-F64 HydrophobicContact CB-CE1 3.81Å; A51-F64 HydrophobicContact CB-CG 3.95Å; A51-F64 HydrophobicContact CB-CZ 4.32Å; N61-F64 HydrophobicContact CB-CB 4.31Å; N61-F64 WeakPolarHBondContact O-CB 3.33Å; N61-F64 PolarHBondContact O-N 3.05Å; F64-S66 PolarHBondContact O-N 3.49Å
65T63.4Low66.4Low111 Ų11169.7 Ų69.768%0.68139%0.388SS*.THydrogen-bonded Turntrans-84.58.1175.951.70000113.8C63C63-T65 PolarHBondContact O-N 3.4Å
66S63.2Low66.8Low94 Ų9464.4 Ų64.466%0.65737%0.365SS*.  trans44.660.6-174.1-63.80000112.9C63 F64 C68C63-S66 PolarHBondContact O-N 2.84Å; C63-S66 VanDerWaalsContact O-N 3.09Å; F64-S66 PolarHBondContact O-N 3.49Å; S66-C68 PolarHBondContact O-N 3.05Å
67P71.8Confident67Low12 Ų1263.9 Ų63.98%0.07836%0.362CS..  trans-67.5-23.7-173.928-36000113.7Y82 N94P67-Y82 HydrophobicContact CB-CD2 4.26Å; P67-Y82 HydrophobicContact CB-CE1 4.19Å; P67-Y82 HydrophobicContact CB-CE2 3.56Å; P67-Y82 HydrophobicContact CG-CD1 4.33Å; P67-Y82 HydrophobicContact CG-CD2 3.69Å; P67-Y82 HydrophobicContact CG-CE1 4.17Å; P67-Y82 HydrophobicContact CG-CE2 3.52Å; P67-Y82 HydrophobicContact CG-CG 4.11Å; P67-N94 PolarHBondContact O-ND2 2.84Å
68C77.9Confident66.6Low16 Ų1670 Ų7011%0.10840%0.395CS..SBendtrans-81.5128.3176.5-46.60000110.4S66 G72 C74 C84S66-C68 PolarHBondContact O-N 3.05Å; C68-G72 WeakPolarHBondContact CB-O 3.49Å; C68-C74 VanDerWaalsContact SG-CA 3.51Å; C68-C74 WeakPolarHBondContact SG-CB 3.49Å; C68-C84 WeakPolarHBondContact CA-SG 3.28Å; C68-C84 HydrophobicContact CB-CB 3.7Å; C68-C84 WeakPolarHBondContact CB-SG 3.36Å; C68-C84 VanDerWaalsContact SG-CA 3.54Å; C68-C84 WeakPolarHBondContact SG-CB 3.47Å; C68-C84 CovalentContact SG-SG 2.02Å; C68-C84 PolarHBondContact SG-SG 3.45Å
69A70.8Confident66.6Low20 Ų2066.5 Ų66.517%0.16539%0.392CS..  trans-93.2172.6176.500000112.3G71 G72 N94 R96A69-G71 PolarHBondContact O-N 2.76Å; A69-G72 PolarHBondContact O-N 2.81Å; A69-N94 PolarHBondContact N-O 3.37Å; A69-R96 HydrophobicContact CB-CG 3.69Å
70H71.9Confident66.4Low100 Ų10069 Ų6946%0.46341%0.412SS..THydrogen-bonded Turntrans47.951.9167.7-43.9121.3000114.8G72 W90 C95H70-G72 PolarHBondContact O-N 2.99Å; H70-W90 HydrophobicContact CB-CD2 3.85Å; H70-W90 HydrophobicContact CB-CG 4.05Å; H70-W90 HydrophobicContact CB-CZ2 3.99Å; H70-W90 AromaticContact CD2-CZ2 3.94Å; H70-W90 AromaticContact CE1-CE3 3.96Å; H70-W90 AromaticContact CE1-CH2 3.32Å; H70-W90 WeakPolarHBondContact CE1-CH2 3.38Å; H70-W90 AromaticContact CE1-CZ2 3.8Å; H70-W90 AromaticContact CE1-CZ3 3.41Å; H70-W90 VanDerWaalsContact CE1-CZ3 3.41Å; H70-W90 WeakPolarHBondContact CE1-CZ3 3.24Å; H70-W90 AromaticContact CG-CD2 3.89Å; H70-W90 AromaticContact CG-CE2 3.54Å; H70-W90 AromaticContact CG-CH2 3.88Å; H70-W90 AromaticContact CG-CZ2 3.53Å; H70-W90 AromaticContact ND1-CD2 3.49Å; H70-W90 AromaticContact ND1-CE2 3.53Å; H70-W90 AromaticContact ND1-CE3 3.34Å; H70-W90 VanDerWaalsContact ND1-CE3 3.34Å; H70-W90 AromaticContact ND1-CH2 3.34Å; H70-W90 VanDerWaalsContact ND1-CH2 3.34Å; H70-W90 WeakPolarHBondContact ND1-CH2 3.49Å; H70-W90 AromaticContact ND1-CZ2 3.46Å; H70-W90 WeakPolarHBondContact ND1-CZ2 3.09Å; H70-W90 AromaticContact ND1-CZ3 3.27Å; H70-W90 VanDerWaalsContact ND1-CZ3 3.27Å; H70-W90 WeakPolarHBondContact ND1-CZ3 3.38Å; H70-W90 AromaticContact NE2-CH2 3.91Å; H70-C95 PolarHBondContact ND1-O 3.18Å; H70-C95 VanDerWaalsContact ND1-O 3.11Å
71G67.6Low66.8Low76 Ų7669.3 Ų69.378%0.78441%0.411SS*.THydrogen-bonded Turntrans74.1-0178.300000115.6A69 R73A69-G71 PolarHBondContact O-N 2.76Å; G71-R73 PolarHBondContact O-N 3Å
72G74.3Confident67.3Low11 Ų1170.6 Ų70.611%0.11341%0.414CS..PPolyproline II helixtrans-60.9127.8178.200000113C68 A69 H70 C74 I85C68-G72 WeakPolarHBondContact CB-O 3.49Å; A69-G72 PolarHBondContact O-N 2.81Å; H70-G72 PolarHBondContact O-N 2.99Å; G72-C74 PolarHBondContact O-N 2.9Å; G72-I85 CarbonylContact C-O 3.54Å; G72-I85 VanDerWaalsContact CA-O 3.29Å; G72-I85 WeakPolarHBondContact CA-O 3.01Å
73R78.6Confident67.8Low190 Ų19072 Ų7272%0.71742%0.419SS*.EExtended strand (participates in β ladder)trans-79.9116.8-178.4-175.41751791710.4110.9G71 V75 I85G71-R73 PolarHBondContact O-N 3Å; R73-V75 HydrophobicContact CG-CG2 4.43Å; R73-V75 PolarHBondContact O-N 3.47Å; R73-I85 PolarHBondContact N-O 3.21Å; R73-I85 PolarHBondContact O-N 3.22Å
74C76.8Confident68.5Low37 Ų3771.4 Ų71.425%0.2542%0.415CS..EExtended strand (participates in β ladder)trans-74.1123.6174.3-162.20000110.9C63 C68 G72C63-C74 VanDerWaalsContact CA-SG 3.53Å; C63-C74 HydrophobicContact CB-CB 3.79Å; C63-C74 WeakPolarHBondContact CB-SG 3.34Å; C63-C74 WeakPolarHBondContact SG-CB 3.19Å; C63-C74 CovalentContact SG-SG 2.04Å; C63-C74 PolarHBondContact SG-SG 2.04Å; C68-C74 VanDerWaalsContact SG-CA 3.51Å; C68-C74 WeakPolarHBondContact SG-CB 3.49Å; G72-C74 PolarHBondContact O-N 2.9Å
75V74Confident69.2Low48 Ų4870.7 Ų70.729%0.29142%0.416SS..EExtended strand (participates in β ladder)trans-120.5129.9175.4-174.80000109R73 Y82 M83 I85R73-V75 HydrophobicContact CG-CG2 4.43Å; R73-V75 PolarHBondContact O-N 3.47Å; V75-Y82 CarbonylContact O-C 3.44Å; V75-Y82 WeakPolarHBondContact O-CA 3.43Å; V75-M83 PolarHBondContact N-O 3.43Å; V75-M83 PolarHBondContact O-N 3.32Å; V75-I85 HydrophobicContact CG2-CD1 3.73Å; V75-I85 HydrophobicContact CG2-CG1 4.08Å
76L65.9Low70Confident77 Ų7767.1 Ų67.140%0.40340%0.395SS..EExtended strand (participates in β ladder)trans-82.1117.1175.7-69.8168.9000109.3
77N60.3Low70.4Confident82 Ų8264.6 Ų64.644%0.43938%0.38SS..EExtended strand (participates in β ladder)trans-81-28.2179.6-77.3-5.3000112.1S81 M83N77-S81 PolarHBondContact N-O 3.44Å; N77-M83 WeakPolarHBondContact ND2-CB 3.44Å
78N57.2Low70.4Confident130 Ų13071.5 Ų71.570%0.69541%0.41SS*.EExtended strand (participates in β ladder)trans-168.3178168.3-104.9-35.4000108.9S80 S81N78-S80 PolarHBondContact O-N 3.03Å; N78-S81 PolarHBondContact O-N 2.91Å; N78-S81 VanDerWaalsContact O-N 3.13Å
79A55.2Low70Confident68 Ų6871 Ų7156%0.56241%0.409SS*.THydrogen-bonded Turntrans-53.22-172.400000118.3V59V59-A79 HydrophobicContact CG1-CB 3.93Å; V59-A79 WeakPolarHBondContact CG1-O 3.5Å
80S54.2Low70.3Confident95 Ų9571.9 Ų71.966%0.66441%0.408SS*.THydrogen-bonded Turntrans-147.93.9171.259.40000115.3N62 N78N62-S80 PolarHBondContact ND2-O 2.77Å; N78-S80 PolarHBondContact O-N 3.03Å
81S64.1Low70.5Confident55 Ų5569.1 Ų69.139%0.38540%0.4SS..EExtended strand (participates in β ladder)trans-127.9139-179.864.60000112.6N77 N78N77-S81 PolarHBondContact N-O 3.44Å; N78-S81 PolarHBondContact O-N 2.91Å; N78-S81 VanDerWaalsContact O-N 3.13Å
82Y72Confident70.7Confident64 Ų6467.1 Ų67.125%0.25138%0.378SS..EExtended strand (participates in β ladder)trans-114.8157.3175.470.5-88.3000110.6N62 P67 V75 N94N62-Y82 HydrophobicContact CB-CD1 4.04Å; P67-Y82 HydrophobicContact CB-CD2 4.26Å; P67-Y82 HydrophobicContact CB-CE1 4.19Å; P67-Y82 HydrophobicContact CB-CE2 3.56Å; P67-Y82 HydrophobicContact CG-CD1 4.33Å; P67-Y82 HydrophobicContact CG-CD2 3.69Å; P67-Y82 HydrophobicContact CG-CE1 4.17Å; P67-Y82 HydrophobicContact CG-CE2 3.52Å; P67-Y82 HydrophobicContact CG-CG 4.11Å; V75-Y82 CarbonylContact O-C 3.44Å; V75-Y82 WeakPolarHBondContact O-CA 3.43Å; Y82-N94 PolarHBondContact OH-ND2 2.91Å; Y82-N94 PolarHBondContact OH-OD1 2.99Å
83M74.1Confident70.7Confident90 Ų9074 Ų7444%0.44341%0.408SS..EExtended strand (participates in β ladder)trans-135.8132.8171.2179.4174.373.300107.9V75 N77V75-M83 PolarHBondContact N-O 3.43Å; V75-M83 PolarHBondContact O-N 3.32Å; N77-M83 WeakPolarHBondContact ND2-CB 3.44Å
84C80.3Confident70.8Confident12 Ų1267 Ų678%0.08139%0.385CS..EExtended strand (participates in β ladder)trans-90.7122.8175.4-59.40000109.5C68 Q93 C95C68-C84 WeakPolarHBondContact CA-SG 3.28Å; C68-C84 HydrophobicContact CB-CB 3.7Å; C68-C84 WeakPolarHBondContact CB-SG 3.36Å; C68-C84 VanDerWaalsContact SG-CA 3.54Å; C68-C84 WeakPolarHBondContact SG-CB 3.47Å; C68-C84 CovalentContact SG-SG 2.02Å; C68-C84 PolarHBondContact SG-SG 3.45Å; C84-Q93 WeakPolarHBondContact CB-O 3.04Å; C84-C95 WeakPolarHBondContact CB-SG 3.04Å
85I79.3Confident70.9Confident97 Ų9765.2 Ų65.250%0.49737%0.373SS..EExtended strand (participates in β ladder)trans-86.3109.7164.1-58.1178.8000105.8G72 R73 V75G72-I85 CarbonylContact C-O 3.54Å; G72-I85 VanDerWaalsContact CA-O 3.29Å; G72-I85 WeakPolarHBondContact CA-O 3.01Å; R73-I85 PolarHBondContact N-O 3.21Å; R73-I85 PolarHBondContact O-N 3.22Å; V75-I85 HydrophobicContact CG2-CD1 3.73Å; V75-I85 HydrophobicContact CG2-CG1 4.08Å
86C80.4Confident71.1Confident36 Ų3670.9 Ų70.924%0.24339%0.389CS..PPolyproline II helixtrans-74.1148-175.6-55.20000111.8W90 C95C86-W90 HydrophobicContact CB-CB 4.08Å; C86-W90 WeakPolarHBondContact CB-O 3.23Å; C86-C95 WeakPolarHBondContact CA-SG 3.26Å; C86-C95 HydrophobicContact CB-CB 3.73Å; C86-C95 WeakPolarHBondContact CB-SG 3.39Å; C86-C95 WeakPolarHBondContact SG-CA 3.25Å; C86-C95 WeakPolarHBondContact SG-CB 3.4Å; C86-C95 CovalentContact SG-SG 2.04Å; C86-C95 PolarHBondContact SG-SG 3.46Å
87A71.1Confident71.5Confident41 Ų4172 Ų7234%0.33939%0.394SS..PPolyproline II helixtrans-62.6161.9161.700000109.4W90A87-W90 PolarHBondContact O-N 3.29Å
88H73.3Confident72.1Confident156 Ų15670 Ų7072%0.72238%0.383SS*.THydrogen-bonded Turntrans-54.5150.9171.8-73.9-105.3000110.5W90 D118H88-W90 VanDerWaalsContact C-N 3.25Å; H88-W90 PolarHBondContact O-N 2.81Å; H88-D118 VanDerWaalsContact C-CG 3.43Å; H88-D118 VanDerWaalsContact C-OD1 3.32Å; H88-D118 VanDerWaalsContact CB-CG 3.46Å; H88-D118 WeakPolarHBondContact CB-OD1 2.99Å; H88-D118 WeakPolarHBondContact CB-OD2 3.41Å
89G68.4Low73Confident7 Ų766.3 Ų66.37%0.07237%0.365CS..THydrogen-bonded Turntrans75.3-14.6-168.600000117.3N98 V99 D118G89-N98 PolarHBondContact O-OD1 2.88Å; G89-V99 WeakPolarHBondContact O-CB 3.47Å; G89-V99 WeakPolarHBondContact O-CG2 3.23Å; G89-V99 PolarHBondContact O-N 2.04Å; G89-D118 VanDerWaalsContact CA-CA 3.47Å; G89-D118 VanDerWaalsContact N-CG 3.33Å; G89-D118 PolarHBondContact N-OD1 3.48Å
90W76.9Confident73.8Confident38 Ų3867 Ų6714%0.14436%0.359CS..EExtended strand (participates in β ladder)trans-116.8145.2-174.4-65.193000114.3H70 C86 A87 H88 C95 N98 I117H70-W90 HydrophobicContact CB-CD2 3.85Å; H70-W90 HydrophobicContact CB-CG 4.05Å; H70-W90 HydrophobicContact CB-CZ2 3.99Å; H70-W90 AromaticContact CD2-CZ2 3.94Å; H70-W90 AromaticContact CE1-CE3 3.96Å; H70-W90 AromaticContact CE1-CH2 3.32Å; H70-W90 WeakPolarHBondContact CE1-CH2 3.38Å; H70-W90 AromaticContact CE1-CZ2 3.8Å; H70-W90 AromaticContact CE1-CZ3 3.41Å; H70-W90 VanDerWaalsContact CE1-CZ3 3.41Å; H70-W90 WeakPolarHBondContact CE1-CZ3 3.24Å; H70-W90 AromaticContact CG-CD2 3.89Å; H70-W90 AromaticContact CG-CE2 3.54Å; H70-W90 AromaticContact CG-CH2 3.88Å; H70-W90 AromaticContact CG-CZ2 3.53Å; H70-W90 AromaticContact ND1-CD2 3.49Å; H70-W90 AromaticContact ND1-CE2 3.53Å; H70-W90 AromaticContact ND1-CE3 3.34Å; H70-W90 VanDerWaalsContact ND1-CE3 3.34Å; H70-W90 AromaticContact ND1-CH2 3.34Å; H70-W90 VanDerWaalsContact ND1-CH2 3.34Å; H70-W90 WeakPolarHBondContact ND1-CH2 3.49Å; H70-W90 AromaticContact ND1-CZ2 3.46Å; H70-W90 WeakPolarHBondContact ND1-CZ2 3.09Å; H70-W90 AromaticContact ND1-CZ3 3.27Å; H70-W90 VanDerWaalsContact ND1-CZ3 3.27Å; H70-W90 WeakPolarHBondContact ND1-CZ3 3.38Å; H70-W90 AromaticContact NE2-CH2 3.91Å; C86-W90 HydrophobicContact CB-CB 4.08Å; C86-W90 WeakPolarHBondContact CB-O 3.23Å; A87-W90 PolarHBondContact O-N 3.29Å; H88-W90 VanDerWaalsContact C-N 3.25Å; H88-W90 PolarHBondContact O-N 2.81Å; W90-C95 HydrophobicContact CB-CB 4.28Å; W90-N98 HydrophobicContact CZ3-CB 4.23Å; W90-I117 HydrophobicContact CH2-CD1 4.38Å; W90-I117 HydrophobicContact CH2-CG1 4.3Å; W90-I117 HydrophobicContact CZ2-CB 4.39Å; W90-I117 HydrophobicContact CZ2-CD1 3.78Å; W90-I117 HydrophobicContact CZ2-CG1 3.72Å; W90-I117 HydrophobicContact CZ2-CG2 3.73Å
91S76.4Confident75.1Confident42 Ų4264.5 Ų64.529%0.29434%0.339SS..EExtended strand (participates in β ladder)trans-143-177.5-178.573.40000113.5C95 R96 I97S91-C95 WeakPolarHBondContact O-CA 3.22Å; S91-R96 PolarHBondContact O-N 2.61Å; S91-I97 PolarHBondContact N-O 3.08Å; S91-I97 WeakPolarHBondContact O-CB 3.39Å; S91-I97 PolarHBondContact O-N 2.85Å; S91-I97 VanDerWaalsContact O-N 3.13Å; S91-I97 PolarHBondContact OG-O 2.87Å; S91-I97 VanDerWaalsContact OG-O 3.13Å
92G72.6Confident75.6Confident33 Ų3363 Ų6334%0.3433%0.328SS..THydrogen-bonded Turntrans78.5164.4-173.800000112.9N94 C95G92-N94 PolarHBondContact O-N 2.91Å; G92-C95 PolarHBondContact O-N 2.03Å; G92-C95 VanDerWaalsContact O-N 3.07Å
93Q74.3Confident75.9Confident156 Ų15665.9 Ų65.973%0.72935%0.352SS*.THydrogen-bonded Turntrans-55.8-25.3-168.7-170172.1-10.700114.9C84C84-Q93 WeakPolarHBondContact CB-O 3.04Å
94N80Confident75.6Confident43 Ų4369.7 Ų69.723%0.2337%0.369CS..THydrogen-bonded Turntrans-122.514-177.5-68.128.7000113.7P67 A69 Y82 G92 R96P67-N94 PolarHBondContact O-ND2 2.84Å; A69-N94 PolarHBondContact N-O 3.37Å; Y82-N94 PolarHBondContact OH-ND2 2.91Å; Y82-N94 PolarHBondContact OH-OD1 2.99Å; G92-N94 PolarHBondContact O-N 2.91Å; N94-R96 HydrophobicContact CB-CG 4.42Å; N94-R96 PolarHBondContact O-N 3.01Å
95C78.8Confident75.5Confident0 Ų072.9 Ų72.90%038%0.382CS..THydrogen-bonded Turntrans5843.9179.6-46.80000114.3H70 C84 C86 W90 S91 G92H70-C95 PolarHBondContact ND1-O 3.18Å; H70-C95 VanDerWaalsContact ND1-O 3.11Å; C84-C95 WeakPolarHBondContact CB-SG 3.04Å; C86-C95 WeakPolarHBondContact CA-SG 3.26Å; C86-C95 HydrophobicContact CB-CB 3.73Å; C86-C95 WeakPolarHBondContact CB-SG 3.39Å; C86-C95 WeakPolarHBondContact SG-CA 3.25Å; C86-C95 WeakPolarHBondContact SG-CB 3.4Å; C86-C95 CovalentContact SG-SG 2.04Å; C86-C95 PolarHBondContact SG-SG 3.46Å; W90-C95 HydrophobicContact CB-CB 4.28Å; S91-C95 WeakPolarHBondContact O-CA 3.22Å; G92-C95 PolarHBondContact O-N 2.03Å; G92-C95 VanDerWaalsContact O-N 3.07Å
96R78.8Confident75.5Confident166 Ų16676.6 Ų76.663%0.62639%0.39SS*.  trans-117.4-5.2-178.2-67.2-177.7-175.5-140.5-1.8113.6A69 S91 N94A69-R96 HydrophobicContact CB-CG 3.69Å; S91-R96 PolarHBondContact O-N 2.61Å; N94-R96 HydrophobicContact CB-CG 4.42Å; N94-R96 PolarHBondContact O-N 3.01Å
97I74.3Confident75.6Confident102 Ų10275.7 Ų75.752%0.52338%0.384SS..EExtended strand (participates in β ladder)trans-101.6115.5178.7-53.4179.7000105.8S91 V99S91-I97 PolarHBondContact N-O 3.08Å; S91-I97 WeakPolarHBondContact O-CB 3.39Å; S91-I97 PolarHBondContact O-N 2.85Å; S91-I97 VanDerWaalsContact O-N 3.13Å; S91-I97 PolarHBondContact OG-O 2.87Å; S91-I97 VanDerWaalsContact OG-O 3.13Å; I97-V99 PolarHBondContact O-N 2.81Å
98N72.2Confident75.9Confident38 Ų3878.2 Ų78.220%0.20339%0.389CS..EExtended strand (participates in β ladder)trans-59.7136.1171-158.352.2000108.6G89 W90 N100 D115 E116G89-N98 PolarHBondContact O-OD1 2.88Å; W90-N98 HydrophobicContact CZ3-CB 4.23Å; N98-N100 PolarHBondContact O-N 3.5Å; N98-D115 PolarHBondContact ND2-OD2 3.26Å; N98-E116 PolarHBondContact ND2-O 3.03Å
99V75.5Confident75.9Confident53 Ų5374.7 Ų74.732%0.32138%0.375SS..  trans-70128.4168.3175.30000106.5G89 I97 D101G89-V99 WeakPolarHBondContact O-CB 3.47Å; G89-V99 WeakPolarHBondContact O-CG2 3.23Å; G89-V99 PolarHBondContact O-N 2.04Å; I97-V99 PolarHBondContact O-N 2.81Å; V99-D101 PolarHBondContact O-N 2.83Å; V99-D101 VanDerWaalsContact O-N 3.12Å
100N74Confident76.3Confident82 Ų8277.5 Ų77.544%0.43940%0.404SS..  trans-81.594.7-179.8-168.9-73.8000109.9N98 C102 V103 D115N98-N100 PolarHBondContact O-N 3.5Å; N100-C102 PolarHBondContact O-N 3.3Å; N100-C102 WeakPolarHBondContact OD1-CB 3.32Å; N100-C102 PolarHBondContact OD1-N 2.94Å; N100-V103 HydrophobicContact CB-CG2 4.12Å; N100-V103 WeakPolarHBondContact O-CG2 3.38Å; N100-V103 PolarHBondContact O-N 2.03Å; N100-V103 PolarHBondContact OD1-N 3.44Å; N100-D115 WeakPolarHBondContact CA-OD1 3.39Å
101D79.7Confident76.4Confident44 Ų4476.3 Ų76.324%0.23540%0.402CS..G310 helixtrans-75.2-18.6-175.9-67.8-48.8000111.5V99 V103 Q104 D115 G119 Y120V99-D101 PolarHBondContact O-N 2.83Å; V99-D101 VanDerWaalsContact O-N 3.12Å; D101-V103 PolarHBondContact O-N 3.1Å; D101-V103 VanDerWaalsContact O-N 3.16Å; D101-Q104 PolarHBondContact O-N 3.24Å; D101-D115 PolarHBondContact N-OD1 3.03Å; D101-G119 PolarHBondContact OD2-N 2.85Å; D101-Y120 HydrophobicContact CB-CD1 4.16Å
102C76.2Confident76.8Confident23 Ų2378.7 Ų78.716%0.15542%0.415CS..G310 helixtrans-67.3-5.7170.2-74.40000115.5N100 Q104 H105 C113 V114 D115N100-C102 PolarHBondContact O-N 3.3Å; N100-C102 WeakPolarHBondContact OD1-CB 3.32Å; N100-C102 PolarHBondContact OD1-N 2.94Å; C102-Q104 PolarHBondContact O-N 3.28Å; C102-H105 PolarHBondContact O-CD2 2.96Å; C102-H105 VanDerWaalsContact O-CD2 3.26Å; C102-C113 WeakPolarHBondContact CA-SG 3.44Å; C102-C113 HydrophobicContact CB-CB 3.84Å; C102-C113 WeakPolarHBondContact CB-SG 3Å; C102-C113 WeakPolarHBondContact SG-CB 3.38Å; C102-C113 CovalentContact SG-SG 2.04Å; C102-C113 PolarHBondContact SG-SG 2.6Å; C102-V114 PolarHBondContact SG-N 2.56Å; C102-V114 VanDerWaalsContact SG-N 3.44Å; C102-D115 PolarHBondContact SG-N 3.15Å; C102-D115 VanDerWaalsContact SG-N 3.45Å
103V76.6Confident77.4Confident124 Ų12478.4 Ų78.475%0.75241%0.408SS*.G310 helixtrans-68.1-21.7171.8179.90000111.8N100 D101N100-V103 HydrophobicContact CB-CG2 4.12Å; N100-V103 WeakPolarHBondContact O-CG2 3.38Å; N100-V103 PolarHBondContact O-N 2.03Å; N100-V103 PolarHBondContact OD1-N 3.44Å; D101-V103 PolarHBondContact O-N 3.1Å; D101-V103 VanDerWaalsContact O-N 3.16Å
104Q67.9Low77.8Confident170 Ų17073.5 Ų73.579%0.79439%0.388SS*.G310 helixtrans-141.853.5-179.5-159.4170.7-1.400112.7D101 C102D101-Q104 PolarHBondContact O-N 3.24Å; C102-Q104 PolarHBondContact O-N 3.28Å
105H78.8Confident77.6Confident79 Ų7973.9 Ų73.937%0.36639%0.39SS..  trans-80.4160.1-177.767.965.7000114.9C102 C107 C113 Y120C102-H105 PolarHBondContact O-CD2 2.96Å; C102-H105 VanDerWaalsContact O-CD2 3.26Å; H105-C107 PolarHBondContact ND1-N 3.23Å; H105-C113 HydrophobicContact CB-CB 4.14Å; H105-C113 WeakPolarHBondContact CB-SG 3.47Å; H105-C113 WeakPolarHBondContact CD2-CB 3.04Å; H105-Y120 HydrophobicContact CB-CD1 4.4Å; H105-Y120 HydrophobicContact CB-CD2 3.79Å; H105-Y120 HydrophobicContact CB-CE1 4.31Å; H105-Y120 HydrophobicContact CB-CE2 3.68Å; H105-Y120 HydrophobicContact CB-CG 4.19Å
106W79.8Confident77.4Confident175 Ų17578.6 Ų78.666%0.66341%0.412SS*.  trans-104.37.1172.5-61.6-6.6000114Q108 Y120 Y132W106-Q108 WeakPolarHBondContact O-CG 3.39Å; W106-Q108 PolarHBondContact O-N 2.03Å; W106-Y120 WeakPolarHBondContact CB-OH 3.38Å; W106-Y120 PolarHBondContact N-OH 3.1Å; W106-Y132 HydrophobicContact CB-CD1 4.24Å; W106-Y132 HydrophobicContact CB-CG 4.38Å; W106-Y132 HydrophobicContact CE3-CE2 4.36Å
107C81.6Confident77Confident17 Ų1776 Ų7612%0.11541%0.41CS..  trans-51.5123.6176.2-53.80000112.3H105 A111 C122 Y132H105-C107 PolarHBondContact ND1-N 3.23Å; C107-A111 HydrophobicContact CB-CB 4.08Å; C107-C122 WeakPolarHBondContact CA-SG 3.12Å; C107-C122 HydrophobicContact CB-CB 3.74Å; C107-C122 WeakPolarHBondContact CB-SG 3.26Å; C107-C122 VanDerWaalsContact SG-CA 3.57Å; C107-C122 WeakPolarHBondContact SG-CB 3.37Å; C107-C122 CovalentContact SG-SG 2.03Å; C107-C122 PolarHBondContact SG-SG 3.34Å; C107-Y132 WeakPolarHBondContact CA-O 3.48Å
108Q77.1Confident76.7Confident95 Ų9575.7 Ų75.744%0.44441%0.409SS..  trans-103.4178-174.3-50.8-16525.500111.7W106 G110 A111 Y132 E134W106-Q108 WeakPolarHBondContact O-CG 3.39Å; W106-Q108 PolarHBondContact O-N 2.03Å; Q108-G110 PolarHBondContact O-N 3.24Å; Q108-A111 WeakPolarHBondContact O-CB 3.49Å; Q108-A111 PolarHBondContact O-N 2.95Å; Q108-Y132 PolarHBondContact N-O 3.34Å; Q108-E134 HydrophobicContact CG-CB 4.28Å
109N74.9Confident76.6Confident82 Ų8275.1 Ų75.144%0.43941%0.412SS..THydrogen-bonded Turntrans53.621.8170.2-62.6-44.4000117Y128 C133N109-Y128 HydrophobicContact CB-CD1 3.67Å; N109-Y128 HydrophobicContact CB-CD2 3.95Å; N109-Y128 HydrophobicContact CB-CE1 3.91Å; N109-Y128 HydrophobicContact CB-CE2 4.16Å; N109-Y128 HydrophobicContact CB-CG 3.72Å; N109-Y128 WeakPolarHBondContact ND2-CD1 3.26Å; N109-C133 PolarHBondContact ND2-O 3.42Å
110G75.8Confident76.7Confident66 Ų6674.9 Ų74.968%0.6841%0.406SS*.THydrogen-bonded Turntrans82.814.6-178.600000114.3Q108Q108-G110 PolarHBondContact O-N 3.24Å
111A78.3Confident76.9Confident12 Ų1272.7 Ų72.710%0.09940%0.397CS..  trans-59145.6172.900000112.8C107 Q108 C122 L123 C133C107-A111 HydrophobicContact CB-CB 4.08Å; Q108-A111 WeakPolarHBondContact O-CB 3.49Å; Q108-A111 PolarHBondContact O-N 2.95Å; A111-C122 HydrophobicContact CB-CB 4.33Å; A111-L123 WeakPolarHBondContact CA-O 3.01Å; A111-L123 WeakPolarHBondContact CB-O 3.16Å; A111-C133 HydrophobicContact CB-CB 3.65Å; A111-C133 WeakPolarHBondContact CB-SG 3.31Å
112T86.4Confident77.1Confident93 Ų9371.3 Ų71.357%0.57139%0.39SS*.EExtended strand (participates in β ladder)trans-90.3115.3179-59.70000108.9L123T112-L123 PolarHBondContact N-O 3.14Å; T112-L123 WeakPolarHBondContact O-CB 3.49Å; T112-L123 PolarHBondContact O-N 3.48Å
113C83.6Confident77.2Confident26 Ų2675.3 Ų75.318%0.17641%0.41CS..EExtended strand (participates in β ladder)trans-68.2132.5174.2-171.60000110.9C102 H105C102-C113 WeakPolarHBondContact CA-SG 3.44Å; C102-C113 HydrophobicContact CB-CB 3.84Å; C102-C113 WeakPolarHBondContact CB-SG 3Å; C102-C113 WeakPolarHBondContact SG-CB 3.38Å; C102-C113 CovalentContact SG-SG 2.04Å; C102-C113 PolarHBondContact SG-SG 2.6Å; H105-C113 HydrophobicContact CB-CB 4.14Å; H105-C113 WeakPolarHBondContact CB-SG 3.47Å; H105-C113 WeakPolarHBondContact CD2-CB 3.04Å
114V83.6Confident77.4Confident53 Ų5371.7 Ų71.732%0.32139%0.389SS..EExtended strand (participates in β ladder)trans-114.9128.9172.5178.10000108.7C102 Y120 S121 L123C102-V114 PolarHBondContact SG-N 2.56Å; C102-V114 VanDerWaalsContact SG-N 3.44Å; V114-Y120 WeakPolarHBondContact O-CA 3.47Å; V114-Y120 WeakPolarHBondContact O-CB 3.06Å; V114-S121 PolarHBondContact N-O 2.88Å; V114-S121 PolarHBondContact O-N 2.81Å; V114-L123 HydrophobicContact CG2-CD1 3.47Å; V114-L123 VanDerWaalsContact CG2-CD1 3.47Å; V114-L123 HydrophobicContact CG2-CG 3.65Å
115D75.9Confident77.5Confident51 Ų5165.8 Ų65.827%0.27337%0.366SS..EExtended strand (participates in β ladder)trans-74.9121.1-178.9-165.149.3000109.7N98 N100 D101 C102N98-D115 PolarHBondContact ND2-OD2 3.26Å; N100-D115 WeakPolarHBondContact CA-OD1 3.39Å; D101-D115 PolarHBondContact N-OD1 3.03Å; C102-D115 PolarHBondContact SG-N 3.15Å; C102-D115 VanDerWaalsContact SG-N 3.45Å
116E74Confident77.1Confident99 Ų9966.7 Ų66.746%0.46338%0.381SS..EExtended strand (participates in β ladder)trans-115.1-175.6176.9-63.5-166.4175.300110N98 G119 S121N98-E116 PolarHBondContact ND2-O 3.03Å; E116-G119 CarbonylContact C-O 3.55Å; E116-G119 VanDerWaalsContact C-O 3.28Å; E116-G119 WeakPolarHBondContact CA-O 3.01Å; E116-G119 WeakPolarHBondContact CB-O 3.06Å; E116-G119 PolarHBondContact N-O 2.74Å; E116-S121 WeakPolarHBondContact OE1-CB 3.4Å; E116-S121 PolarHBondContact OE1-OG 3.49Å
117I70.1Confident76.4Confident113 Ų11358.4 Ų58.458%0.57935%0.349SS*.THydrogen-bonded Turntrans-92.5110.1-176.4-64.4161.4000108.4W90W90-I117 HydrophobicContact CH2-CD1 4.38Å; W90-I117 HydrophobicContact CH2-CG1 4.3Å; W90-I117 HydrophobicContact CZ2-CB 4.39Å; W90-I117 HydrophobicContact CZ2-CD1 3.78Å; W90-I117 HydrophobicContact CZ2-CG1 3.72Å; W90-I117 HydrophobicContact CZ2-CG2 3.73Å
118D68.9Low75.9Confident95 Ų9558.6 Ų58.651%0.50835%0.348SS..THydrogen-bonded Turntrans65.842.6-174.6-156.630.8000113.5H88 G89H88-D118 VanDerWaalsContact C-CG 3.43Å; H88-D118 VanDerWaalsContact C-OD1 3.32Å; H88-D118 VanDerWaalsContact CB-CG 3.46Å; H88-D118 WeakPolarHBondContact CB-OD1 2.99Å; H88-D118 WeakPolarHBondContact CB-OD2 3.41Å; G89-D118 VanDerWaalsContact CA-CA 3.47Å; G89-D118 VanDerWaalsContact N-CG 3.33Å; G89-D118 PolarHBondContact N-OD1 3.48Å
119G70.1Confident75.7Confident25 Ų2557.2 Ų57.226%0.25835%0.346SS..EExtended strand (participates in β ladder)trans162.1177.2-17500000113D101 E116D101-G119 PolarHBondContact OD2-N 2.85Å; E116-G119 CarbonylContact C-O 3.55Å; E116-G119 VanDerWaalsContact C-O 3.28Å; E116-G119 WeakPolarHBondContact CA-O 3.01Å; E116-G119 WeakPolarHBondContact CB-O 3.06Å; E116-G119 PolarHBondContact N-O 2.74Å
120Y78.3Confident75.4Confident49 Ų4954.4 Ų54.419%0.19234%0.336CS..EExtended strand (participates in β ladder)trans-136.9149.3174.164.6-89.9000109.8D101 H105 W106 V114 Y132D101-Y120 HydrophobicContact CB-CD1 4.16Å; H105-Y120 HydrophobicContact CB-CD1 4.4Å; H105-Y120 HydrophobicContact CB-CD2 3.79Å; H105-Y120 HydrophobicContact CB-CE1 4.31Å; H105-Y120 HydrophobicContact CB-CE2 3.68Å; H105-Y120 HydrophobicContact CB-CG 4.19Å; W106-Y120 WeakPolarHBondContact CB-OH 3.38Å; W106-Y120 PolarHBondContact N-OH 3.1Å; V114-Y120 WeakPolarHBondContact O-CA 3.47Å; V114-Y120 WeakPolarHBondContact O-CB 3.06Å; Y120-Y132 HydrophobicContact CE2-CD1 4.03Å; Y120-Y132 HydrophobicContact CE2-CE1 4.07Å; Y120-Y132 WeakPolarHBondContact OH-CE1 3.47Å
121S77.4Confident75.5Confident35 Ų3556.5 Ų56.525%0.24534%0.336CS..EExtended strand (participates in β ladder)trans-110.2155.3169.460.90000111V114 E116V114-S121 PolarHBondContact N-O 2.88Å; V114-S121 PolarHBondContact O-N 2.81Å; E116-S121 WeakPolarHBondContact OE1-CB 3.4Å; E116-S121 PolarHBondContact OE1-OG 3.49Å
122C84Confident75.6Confident16 Ų1659.9 Ų59.911%0.10835%0.347CS..EExtended strand (participates in β ladder)trans-109.7111-179.7-58.90000109.3C107 A111 C124 C133C107-C122 WeakPolarHBondContact CA-SG 3.12Å; C107-C122 HydrophobicContact CB-CB 3.74Å; C107-C122 WeakPolarHBondContact CB-SG 3.26Å; C107-C122 VanDerWaalsContact SG-CA 3.57Å; C107-C122 WeakPolarHBondContact SG-CB 3.37Å; C107-C122 CovalentContact SG-SG 2.03Å; C107-C122 PolarHBondContact SG-SG 3.34Å; A111-C122 HydrophobicContact CB-CB 4.33Å; C122-C124 PolarHBondContact O-N 3.35Å; C122-C124 VanDerWaalsContact O-N 3.14Å; C122-C133 VanDerWaalsContact CB-SG 3.52Å; C122-C133 PolarHBondContact O-SG 3.15Å; C122-C133 VanDerWaalsContact O-SG 3.39Å
123L78.5Confident75.1Confident107 Ų10755.5 Ų55.556%0.5632%0.319SS*.EExtended strand (participates in β ladder)trans-75.5102.8169.2-69.2179.9000108.9A111 T112 V114A111-L123 WeakPolarHBondContact CA-O 3.01Å; A111-L123 WeakPolarHBondContact CB-O 3.16Å; T112-L123 PolarHBondContact N-O 3.14Å; T112-L123 WeakPolarHBondContact O-CB 3.49Å; T112-L123 PolarHBondContact O-N 3.48Å; V114-L123 HydrophobicContact CG2-CD1 3.47Å; V114-L123 VanDerWaalsContact CG2-CD1 3.47Å; V114-L123 HydrophobicContact CG2-CG 3.65Å
124C80.2Confident74.8Confident48 Ų4857.4 Ų57.432%0.32433%0.326SS..  trans-66.4137.6-179.8-51.30000110.9C122 Y128 C133C122-C124 PolarHBondContact O-N 3.35Å; C122-C124 VanDerWaalsContact O-N 3.14Å; C124-Y128 WeakPolarHBondContact CB-O 3Å; C124-C133 WeakPolarHBondContact CA-SG 3.29Å; C124-C133 HydrophobicContact CB-CB 3.74Å; C124-C133 WeakPolarHBondContact CB-SG 3.05Å; C124-C133 PolarHBondContact N-SG 3.01Å; C124-C133 VanDerWaalsContact SG-CA 3.5Å; C124-C133 WeakPolarHBondContact SG-CB 3.38Å; C124-C133 CovalentContact SG-SG 2.04Å; C124-C133 PolarHBondContact SG-SG 2.93Å
125P69.9Low74.1Confident46 Ų4659.9 Ų59.930%0.29933%0.334SS..  trans-64.6157.4165.3-10.429000108.3G127 Y128P125-G127 PolarHBondContact O-N 3.02Å; P125-Y128 PolarHBondContact O-N 3.45Å; P125-Y128 VanDerWaalsContact O-N 3.17Å
126S70.9Confident73.5Confident98 Ų9861.1 Ų61.169%0.68534%0.341SS*.THydrogen-bonded Turntrans-44.7133.5168.4-49.60000110.1Y156S126-Y156 WeakPolarHBondContact O-CD1 3.39Å; S126-Y156 WeakPolarHBondContact O-CE1 3.2Å
127G64.3Low73Confident0 Ų058.9 Ų58.90%033%0.331CS..THydrogen-bonded Turntrans97.3-10.1-177.400000116.5P125 I137 Y139P125-G127 PolarHBondContact O-N 3.02Å; G127-I137 PolarHBondContact O-N 3.38Å; G127-Y139 WeakPolarHBondContact CA-OH 3.06Å; G127-Y139 PolarHBondContact N-OH 2.82Å
128Y72.8Confident72.7Confident22 Ų2257.7 Ų57.79%0.08633%0.326CS..EExtended strand (participates in β ladder)trans-126146.6-179.2-60.2-79.6000112.2N109 C124 P125 Q135 D136 Y156N109-Y128 HydrophobicContact CB-CD1 3.67Å; N109-Y128 HydrophobicContact CB-CD2 3.95Å; N109-Y128 HydrophobicContact CB-CE1 3.91Å; N109-Y128 HydrophobicContact CB-CE2 4.16Å; N109-Y128 HydrophobicContact CB-CG 3.72Å; N109-Y128 WeakPolarHBondContact ND2-CD1 3.26Å; C124-Y128 WeakPolarHBondContact CB-O 3Å; P125-Y128 PolarHBondContact O-N 3.45Å; P125-Y128 VanDerWaalsContact O-N 3.17Å; Y128-Q135 CarbonylContact C-O 3.58Å; Y128-Q135 VanDerWaalsContact CA-O 3.3Å; Y128-Q135 WeakPolarHBondContact CA-O 3.44Å; Y128-D136 HydrophobicContact CD1-CB 4.48Å; Y128-D136 HydrophobicContact CE1-CB 4.29Å; Y128-D136 WeakPolarHBondContact CE1-OD2 3.12Å; Y128-D136 PolarHBondContact OH-OD2 3.04Å; Y128-Y156 HydrophobicContact CE2-CE1 4.27Å
129T72.6Confident72.6Confident65 Ų6556.2 Ų56.240%0.39931%0.314SS..EExtended strand (participates in β ladder)trans-142.3-177.7-179.8-1680000110.6C133 E134 Q135 I137T129-C133 CarbonylContact O-C 3.52Å; T129-C133 VanDerWaalsContact O-CA 3.27Å; T129-C133 WeakPolarHBondContact O-CA 3.34Å; T129-E134 PolarHBondContact O-N 3.27Å; T129-Q135 HydrophobicContact CG2-CB 3.93Å; T129-Q135 PolarHBondContact N-O 2.83Å; T129-Q135 WeakPolarHBondContact O-CB 3.43Å; T129-Q135 PolarHBondContact O-N 2.88Å; T129-I137 HydrophobicContact CG2-CG1 3.74Å
130G68.8Low72.4Confident23 Ų2356.5 Ų56.524%0.23731%0.312CS..SBendtrans89.7162.6-169.900000112.6Y132 C133G130-Y132 PolarHBondContact O-N 2.04Å; G130-C133 PolarHBondContact O-N 3.29Å
131V77Confident71.6Confident110 Ų11059.6 Ų59.667%0.66734%0.335SS*.THydrogen-bonded Turntrans-63.3-27.1-169.4-179.20000112.4E134V131-E134 PolarHBondContact N-OE2 3.05Å
132Y81.6Confident70.6Confident84 Ų8465.3 Ų65.333%0.32936%0.363SS..THydrogen-bonded Turntrans-116.916.5176.6-52.4-63.8000112.5W106 C107 Q108 Y120 G130 E134W106-Y132 HydrophobicContact CB-CD1 4.24Å; W106-Y132 HydrophobicContact CB-CG 4.38Å; W106-Y132 HydrophobicContact CE3-CE2 4.36Å; C107-Y132 WeakPolarHBondContact CA-O 3.48Å; Q108-Y132 PolarHBondContact N-O 3.34Å; Y120-Y132 HydrophobicContact CE2-CD1 4.03Å; Y120-Y132 HydrophobicContact CE2-CE1 4.07Å; Y120-Y132 WeakPolarHBondContact OH-CE1 3.47Å; G130-Y132 PolarHBondContact O-N 2.04Å; Y132-E134 VanDerWaalsContact C-OE2 3.29Å; Y132-E134 VanDerWaalsContact CA-OE2 3.28Å; Y132-E134 WeakPolarHBondContact CA-OE2 3.31Å; Y132-E134 WeakPolarHBondContact CB-OE2 3.5Å; Y132-E134 PolarHBondContact N-OE2 2.81Å; Y132-E134 PolarHBondContact O-N 3.19Å
133C75.6Confident69.2Low0 Ų066.5 Ų66.50%037%0.372CS..SBendtrans57.930.9-174.6-47.50000113.4N109 A111 C122 C124 T129 G130N109-C133 PolarHBondContact ND2-O 3.42Å; A111-C133 HydrophobicContact CB-CB 3.65Å; A111-C133 WeakPolarHBondContact CB-SG 3.31Å; C122-C133 VanDerWaalsContact CB-SG 3.52Å; C122-C133 PolarHBondContact O-SG 3.15Å; C122-C133 VanDerWaalsContact O-SG 3.39Å; C124-C133 WeakPolarHBondContact CA-SG 3.29Å; C124-C133 HydrophobicContact CB-CB 3.74Å; C124-C133 WeakPolarHBondContact CB-SG 3.05Å; C124-C133 PolarHBondContact N-SG 3.01Å; C124-C133 VanDerWaalsContact SG-CA 3.5Å; C124-C133 WeakPolarHBondContact SG-CB 3.38Å; C124-C133 CovalentContact SG-SG 2.04Å; C124-C133 PolarHBondContact SG-SG 2.93Å; T129-C133 CarbonylContact O-C 3.52Å; T129-C133 VanDerWaalsContact O-CA 3.27Å; T129-C133 WeakPolarHBondContact O-CA 3.34Å; G130-C133 PolarHBondContact O-N 3.29Å
134E75.6Confident68.6Low66 Ų6671.1 Ų71.131%0.30838%0.382SS..  trans-81.2-15.1-176.874.9-70.5169.400113.9Q108 T129 V131 Y132Q108-E134 HydrophobicContact CG-CB 4.28Å; T129-E134 PolarHBondContact O-N 3.27Å; V131-E134 PolarHBondContact N-OE2 3.05Å; Y132-E134 VanDerWaalsContact C-OE2 3.29Å; Y132-E134 VanDerWaalsContact CA-OE2 3.28Å; Y132-E134 WeakPolarHBondContact CA-OE2 3.31Å; Y132-E134 WeakPolarHBondContact CB-OE2 3.5Å; Y132-E134 PolarHBondContact N-OE2 2.81Å; Y132-E134 PolarHBondContact O-N 3.19Å
135Q70.6Confident68.1Low105 Ų10570 Ų7049%0.49137%0.374SS..EExtended strand (participates in β ladder)trans-103.6135.8-176.6-49.3177.925.200109Y128 T129Y128-Q135 CarbonylContact C-O 3.58Å; Y128-Q135 VanDerWaalsContact CA-O 3.3Å; Y128-Q135 WeakPolarHBondContact CA-O 3.44Å; T129-Q135 HydrophobicContact CG2-CB 3.93Å; T129-Q135 PolarHBondContact N-O 2.83Å; T129-Q135 WeakPolarHBondContact O-CB 3.43Å; T129-Q135 PolarHBondContact O-N 2.88Å
136D62.5Low68.1Low78 Ų7869.1 Ų69.142%0.41737%0.369SS..EExtended strand (participates in β ladder)trans-74.2146.3165.9-138.4-56.6000108.1Y128 D138Y128-D136 HydrophobicContact CD1-CB 4.48Å; Y128-D136 HydrophobicContact CE1-CB 4.29Å; Y128-D136 WeakPolarHBondContact CE1-OD2 3.12Å; Y128-D136 PolarHBondContact OH-OD2 3.04Å; D136-D138 PolarHBondContact O-N 3.22Å
137I64.1Low68.1Low52 Ų5272.5 Ų72.527%0.26737%0.374SS..  trans-80.7103.7175.3-66.5172.6000107.2G127 T129 Y139G127-I137 PolarHBondContact O-N 3.38Å; T129-I137 HydrophobicContact CG2-CG1 3.74Å; I137-Y139 HydrophobicContact CB-CD2 4.46Å; I137-Y139 HydrophobicContact CB-CE1 4.46Å; I137-Y139 HydrophobicContact CB-CE2 3.95Å; I137-Y139 HydrophobicContact CG2-CD1 3.95Å; I137-Y139 HydrophobicContact CG2-CD2 4.2Å; I137-Y139 HydrophobicContact CG2-CE1 3.73Å; I137-Y139 HydrophobicContact CG2-CE2 3.97Å; I137-Y139 HydrophobicContact CG2-CG 4.18Å; I137-Y139 WeakPolarHBondContact O-CD2 3.24Å; I137-Y139 VanDerWaalsContact O-CE2 3.29Å; I137-Y139 WeakPolarHBondContact O-CE2 3.4Å; I137-Y139 PolarHBondContact O-N 3.12Å
138D62.2Low68.7Low88 Ų8875.1 Ų75.147%0.47139%0.386SS..  trans-67.9101.2169.3-177.3-17.2000109D136 C140 V141D136-D138 PolarHBondContact O-N 3.22Å; D138-C140 PolarHBondContact O-N 2.98Å; D138-C140 VanDerWaalsContact O-N 3.1Å; D138-C140 WeakPolarHBondContact OD1-CA 3.02Å; D138-C140 VanDerWaalsContact OD1-CB 3.28Å; D138-C140 WeakPolarHBondContact OD1-CB 3.39Å; D138-C140 PolarHBondContact OD1-N 2.92Å; D138-V141 HydrophobicContact CB-CG2 3.89Å; D138-V141 PolarHBondContact O-N 2.75Å
139Y66.8Low68.8Low63 Ų6374.7 Ų74.725%0.24739%0.389CS..THydrogen-bonded Turntrans-72.62.5-177.1-70.3-81.9000113.2G127 I137 D153G127-Y139 WeakPolarHBondContact CA-OH 3.06Å; G127-Y139 PolarHBondContact N-OH 2.82Å; I137-Y139 HydrophobicContact CB-CD2 4.46Å; I137-Y139 HydrophobicContact CB-CE1 4.46Å; I137-Y139 HydrophobicContact CB-CE2 3.95Å; I137-Y139 HydrophobicContact CG2-CD1 3.95Å; I137-Y139 HydrophobicContact CG2-CD2 4.2Å; I137-Y139 HydrophobicContact CG2-CE1 3.73Å; I137-Y139 HydrophobicContact CG2-CE2 3.97Å; I137-Y139 HydrophobicContact CG2-CG 4.18Å; I137-Y139 WeakPolarHBondContact O-CD2 3.24Å; I137-Y139 VanDerWaalsContact O-CE2 3.29Å; I137-Y139 WeakPolarHBondContact O-CE2 3.4Å; I137-Y139 PolarHBondContact O-N 3.12Å; Y139-D153 PolarHBondContact N-OD1 3.38Å
140C66.9Low69.1Low32 Ų3274.7 Ų74.722%0.21639%0.389CS..THydrogen-bonded Turntrans-99.4-8.3178.8-66.70000115.2D138 D142 S143 C151 D153D138-C140 PolarHBondContact O-N 2.98Å; D138-C140 VanDerWaalsContact O-N 3.1Å; D138-C140 WeakPolarHBondContact OD1-CA 3.02Å; D138-C140 VanDerWaalsContact OD1-CB 3.28Å; D138-C140 WeakPolarHBondContact OD1-CB 3.39Å; D138-C140 PolarHBondContact OD1-N 2.92Å; C140-D142 VanDerWaalsContact C-N 3.32Å; C140-D142 PolarHBondContact O-N 3.4Å; C140-S143 WeakPolarHBondContact O-CB 3.47Å; C140-S143 PolarHBondContact O-N 2.8Å; C140-C151 WeakPolarHBondContact CA-SG 3.2Å; C140-C151 HydrophobicContact CB-CB 3.7Å; C140-C151 WeakPolarHBondContact CB-SG 3.4Å; C140-C151 WeakPolarHBondContact SG-CB 3.22Å; C140-C151 CovalentContact SG-SG 2.03Å; C140-C151 PolarHBondContact SG-SG 3.23Å; C140-D153 PolarHBondContact SG-N 3.28Å; C140-D153 VanDerWaalsContact SG-N 3.43Å
141V61.3Low69.6Low113 Ų11375 Ų7569%0.68539%0.386SS*.THydrogen-bonded Turntrans-67.3-29.1-176.2-179.50000113.3D138D138-V141 HydrophobicContact CB-CG2 3.89Å; D138-V141 PolarHBondContact O-N 2.75Å
142D56.3Low69.7Low155 Ų15572.9 Ų72.983%0.82937%0.371SS*.THydrogen-bonded Turntrans-119.234.8175.4-81.6-40.9000111.9C140C140-D142 VanDerWaalsContact C-N 3.32Å; C140-D142 PolarHBondContact O-N 3.4Å
143S55.3Low69.1Low42 Ų4272.4 Ų72.429%0.29437%0.374SS..  trans-64.1141.7-165.3-163.30000115.1C140 C145 C151C140-S143 WeakPolarHBondContact O-CB 3.47Å; C140-S143 PolarHBondContact O-N 2.8Å; S143-C145 PolarHBondContact OG-N 2.94Å; S143-C145 PolarHBondContact OG-SG 2.93Å; S143-C151 PolarHBondContact OG-SG 3.34Å
144R64.2Low68.5Low203 Ų20376.9 Ų76.977%0.76640%0.395SS*.  trans-9914.3173.6-52-174.7-164.8-172.43.3113.9L170R144-L170 HydrophobicContact CB-CD2 4.39Å
145C70.1Confident67.4Low24 Ų2481.8 Ų81.816%0.16241%0.411CS..  trans-57.7140.8167.5-58.90000109S143 C160S143-C145 PolarHBondContact OG-N 2.94Å; S143-C145 PolarHBondContact OG-SG 2.93Å; C145-C160 WeakPolarHBondContact CA-SG 3.38Å; C145-C160 HydrophobicContact CB-CB 3.91Å; C145-C160 WeakPolarHBondContact CB-SG 3.29Å; C145-C160 VanDerWaalsContact SG-CA 3.56Å; C145-C160 WeakPolarHBondContact SG-CB 3.34Å; C145-C160 CovalentContact SG-SG 2.03Å; C145-C160 PolarHBondContact SG-SG 3.42Å
146S69.8Low66.8Low28 Ų2882 Ų8220%0.19641%0.408CS..  trans-62.3164.6170.2101.50000110H148 G149 L170 C171S146-H148 PolarHBondContact O-N 2.04Å; S146-H148 WeakPolarHBondContact OG-CB 3.37Å; S146-H148 PolarHBondContact OG-N 3.42Å; S146-H148 PolarHBondContact OG-ND1 3.42Å; S146-G149 PolarHBondContact O-N 3.01Å; S146-L170 PolarHBondContact N-O 2.92Å; S146-C171 WeakPolarHBondContact CB-O 3.22Å; S146-C171 PolarHBondContact OG-O 3.25Å
147E72.8Confident66.7Low169 Ų16982.7 Ų82.779%0.7941%0.412SS*.THydrogen-bonded Turntrans-56-15.1173.765.2-158.8135.600114M163E147-M163 VanDerWaalsContact O-CE 3.28Å; E147-M163 WeakPolarHBondContact O-CE 3.35Å
148H75.3Confident66.9Low55 Ų5582.3 Ų82.326%0.25541%0.408SS..THydrogen-bonded Turntrans-93.814.4176-45.694.9000113.7S146 M163 Y166S146-H148 PolarHBondContact O-N 2.04Å; S146-H148 WeakPolarHBondContact OG-CB 3.37Å; S146-H148 PolarHBondContact OG-N 3.42Å; S146-H148 PolarHBondContact OG-ND1 3.42Å; H148-M163 WeakPolarHBondContact O-CB 3.21Å; H148-M163 WeakPolarHBondContact O-CG 3.01Å; H148-M163 PolarHBondContact O-N 2.96Å; H148-Y166 HydrophobicContact CB-CD1 3.89Å; H148-Y166 HydrophobicContact CB-CD2 3.57Å; H148-Y166 HydrophobicContact CB-CE1 4.11Å; H148-Y166 HydrophobicContact CB-CE2 3.81Å; H148-Y166 HydrophobicContact CB-CG 3.61Å; H148-Y166 AromaticContact CD2-CE1 3.94Å; H148-Y166 AromaticContact CD2-CE2 3.47Å; H148-Y166 VanDerWaalsContact CD2-CE2 3.47Å; H148-Y166 WeakPolarHBondContact CD2-CE2 3.45Å; H148-Y166 AromaticContact CD2-CZ 3.33Å; H148-Y166 PolarHBondContact CD2-OH 3.37Å; H148-Y166 AromaticContact CG-CD1 3.94Å; H148-Y166 AromaticContact CG-CD2 3.96Å; H148-Y166 AromaticContact CG-CE1 3.65Å; H148-Y166 AromaticContact CG-CE2 3.66Å; H148-Y166 AromaticContact CG-CZ 3.51Å; H148-Y166 AromaticContact ND1-CE1 3.77Å; H148-Y166 AromaticContact ND1-CZ 3.97Å; H148-Y166 AromaticContact NE2-CZ 3.73Å; H148-Y166 PolarHBondContact NE2-OH 2.86Å
149G74.8Confident67.5Low14 Ų1481 Ų8114%0.14440%0.403CS..EExtended strand (participates in β ladder)trans-136.1141.218000000114.1S146S146-G149 PolarHBondContact O-N 3.01Å
150V80.5Confident68.1Low65 Ų6578.4 Ų78.439%0.39440%0.395SS..EExtended strand (participates in β ladder)trans-98.1116.9170.8-179.80000108.9L152 R161V150-L152 PolarHBondContact O-N 2.85Å; V150-R161 PolarHBondContact N-O 2.98Å; V150-R161 PolarHBondContact O-N 3.3Å
151C78.9Confident68.8Low28 Ų2884 Ų8419%0.18941%0.411CS..EExtended strand (participates in β ladder)trans-62.5129.9174.1-172.50000111C140 S143 F158C140-C151 WeakPolarHBondContact CA-SG 3.2Å; C140-C151 HydrophobicContact CB-CB 3.7Å; C140-C151 WeakPolarHBondContact CB-SG 3.4Å; C140-C151 WeakPolarHBondContact SG-CB 3.22Å; C140-C151 CovalentContact SG-SG 2.03Å; C140-C151 PolarHBondContact SG-SG 3.23Å; S143-C151 PolarHBondContact OG-SG 3.34Å; C151-F158 VanDerWaalsContact SG-CB 3.59Å
152L77.6Confident69.7Low67 Ų6780.5 Ų80.535%0.35139%0.391SS..EExtended strand (participates in β ladder)trans-116.6118.7170.5-59.8-179.7000108.4V150 T159 R161V150-L152 PolarHBondContact O-N 2.85Å; L152-T159 WeakPolarHBondContact CB-O 3.36Å; L152-T159 PolarHBondContact N-O 3.48Å; L152-T159 PolarHBondContact O-N 2.98Å; L152-R161 HydrophobicContact CD1-CB 3.74Å; L152-R161 HydrophobicContact CG-CB 4.11Å
153D69.4Low70.8Confident73 Ų7377.8 Ų77.839%0.3937%0.374SS..EExtended strand (participates in β ladder)trans-63.6138.3174.8-177.557.1000110.9Y139 C140Y139-D153 PolarHBondContact N-OD1 3.38Å; C140-D153 PolarHBondContact SG-N 3.28Å; C140-D153 VanDerWaalsContact SG-N 3.43Å
154Q64.1Low71.5Confident94 Ų9482.7 Ų82.744%0.43940%0.397SS..EExtended strand (participates in β ladder)trans-137.3160.3174.5-57.8-172.91.500110.4Y156 N157 T159Q154-Y156 PolarHBondContact O-N 3.04Å; Q154-N157 CarbonylContact C-O 3.24Å; Q154-N157 VanDerWaalsContact C-O 3.28Å; Q154-N157 VanDerWaalsContact CA-O 3.26Å; Q154-N157 WeakPolarHBondContact CA-O 3.45Å; Q154-N157 VanDerWaalsContact CB-O 3.23Å; Q154-N157 WeakPolarHBondContact CB-O 3.45Å; Q154-N157 PolarHBondContact N-O 2.75Å; Q154-N157 PolarHBondContact O-N 3.37Å; Q154-T159 PolarHBondContact NE2-OG1 3.22Å
155R52.5Low71.7Confident170 Ų17073.3 Ų73.364%0.64236%0.363SS*.THydrogen-bonded Turntrans-61.2105.5177.2-151.7-178-167.5-151.3-1.4110.3
156Y56.8Low72.2Confident110 Ų11074.1 Ų74.143%0.43136%0.363SS..THydrogen-bonded Turntrans80.18179.2-36.2-53.9000117.3S126 Y128 Q154S126-Y156 WeakPolarHBondContact O-CD1 3.39Å; S126-Y156 WeakPolarHBondContact O-CE1 3.2Å; Y128-Y156 HydrophobicContact CE2-CE1 4.27Å; Q154-Y156 PolarHBondContact O-N 3.04Å
157N60Low72.5Confident91 Ų9177.6 Ų77.649%0.48738%0.376SS..EExtended strand (participates in β ladder)trans-165.7167.4176.8-166.917.7000110.8Q154Q154-N157 CarbonylContact C-O 3.24Å; Q154-N157 VanDerWaalsContact C-O 3.28Å; Q154-N157 VanDerWaalsContact CA-O 3.26Å; Q154-N157 WeakPolarHBondContact CA-O 3.45Å; Q154-N157 VanDerWaalsContact CB-O 3.23Å; Q154-N157 WeakPolarHBondContact CB-O 3.45Å; Q154-N157 PolarHBondContact N-O 2.75Å; Q154-N157 PolarHBondContact O-N 3.37Å
158F69.5Low72.6Confident45 Ų4571.3 Ų71.320%0.19736%0.356CS..EExtended strand (participates in β ladder)trans-100.6165.1163.268.1-76.2000111.8C151 L170C151-F158 VanDerWaalsContact SG-CB 3.59Å; F158-L170 HydrophobicContact CE2-CD2 3.87Å; F158-L170 HydrophobicContact CZ-CD2 3.91Å
159T73.8Confident72.6Confident59 Ų5974 Ų7436%0.36238%0.379SS..EExtended strand (participates in β ladder)trans-137.2126.8166.6-66.80000109.5L152 Q154 R161L152-T159 WeakPolarHBondContact CB-O 3.36Å; L152-T159 PolarHBondContact N-O 3.48Å; L152-T159 PolarHBondContact O-N 2.98Å; Q154-T159 PolarHBondContact NE2-OG1 3.22Å; T159-R161 PolarHBondContact O-N 3.09Å
160C81.1Confident72.9Confident10 Ų1075.9 Ų75.97%0.06839%0.385CS..EExtended strand (participates in β ladder)trans-76118.6172.8-53.40000109.3C145 C162 C171C145-C160 WeakPolarHBondContact CA-SG 3.38Å; C145-C160 HydrophobicContact CB-CB 3.91Å; C145-C160 WeakPolarHBondContact CB-SG 3.29Å; C145-C160 VanDerWaalsContact SG-CA 3.56Å; C145-C160 WeakPolarHBondContact SG-CB 3.34Å; C145-C160 CovalentContact SG-SG 2.03Å; C145-C160 PolarHBondContact SG-SG 3.42Å; C160-C162 PolarHBondContact O-N 3.48Å; C160-C171 WeakPolarHBondContact CB-SG 3.13Å
161R80Confident72.8Confident150 Ų15072.8 Ų72.857%0.56637%0.366SS*.EExtended strand (participates in β ladder)trans-86.4105.1165-179.9-178.962.7-167.7-4.1107.8V150 L152 T159V150-R161 PolarHBondContact N-O 2.98Å; V150-R161 PolarHBondContact O-N 3.3Å; L152-R161 HydrophobicContact CD1-CB 3.74Å; L152-R161 HydrophobicContact CG-CB 4.11Å; T159-R161 PolarHBondContact O-N 3.09Å
162C81.4Confident72.8Confident38 Ų3876.1 Ų76.126%0.25738%0.383SS..EExtended strand (participates in β ladder)trans-63.8145.8-178.3-49.30000111.8C160 Y166 C171C160-C162 PolarHBondContact O-N 3.48Å; C162-Y166 WeakPolarHBondContact CB-O 3.01Å; C162-C171 WeakPolarHBondContact CA-SG 3.39Å; C162-C171 HydrophobicContact CB-CB 3.66Å; C162-C171 WeakPolarHBondContact CB-SG 3.16Å; C162-C171 PolarHBondContact N-SG 2.86Å; C162-C171 WeakPolarHBondContact SG-CA 3.25Å; C162-C171 WeakPolarHBondContact SG-CB 3.28Å; C162-C171 CovalentContact SG-SG 2.04Å; C162-C171 PolarHBondContact SG-SG 2.04Å
163M78.1Confident72.9Confident98 Ų9876.2 Ų76.248%0.48339%0.386SS..PPolyproline II helixtrans-64.6157.9160.1-60.4-172.3-154.500108.4E147 H148 G165 Y166E147-M163 VanDerWaalsContact O-CE 3.28Å; E147-M163 WeakPolarHBondContact O-CE 3.35Å; H148-M163 WeakPolarHBondContact O-CB 3.21Å; H148-M163 WeakPolarHBondContact O-CG 3.01Å; H148-M163 PolarHBondContact O-N 2.96Å; M163-G165 PolarHBondContact O-N 3.03Å; M163-Y166 PolarHBondContact O-N 2.03Å
164L71.8Confident73Confident145 Ų14577.3 Ų77.376%0.75939%0.389SS*.THydrogen-bonded Turntrans-58.1141.5177-58.4170.4000109.1S194L164-S194 WeakPolarHBondContact CB-OG 3.46Å; L164-S194 WeakPolarHBondContact O-CB 3.47Å
165G66.9Low73.5Confident6 Ų673.6 Ų73.66%0.06237%0.374CS..THydrogen-bonded Turntrans90.3-0.8-174.600000116.4M163 A175 S194M163-G165 PolarHBondContact O-N 3.03Å; G165-A175 PolarHBondContact O-N 3.25Å; G165-S194 VanDerWaalsContact CA-CA 3.4Å; G165-S194 VanDerWaalsContact CA-N 3.25Å
166Y81Confident74.7Confident41 Ų4168.2 Ų68.216%0.16136%0.358CS..EExtended strand (participates in β ladder)trans-131.8142-179.6-63.6-90.6000112H148 C162 M163 V173 I193H148-Y166 HydrophobicContact CB-CD1 3.89Å; H148-Y166 HydrophobicContact CB-CD2 3.57Å; H148-Y166 HydrophobicContact CB-CE1 4.11Å; H148-Y166 HydrophobicContact CB-CE2 3.81Å; H148-Y166 HydrophobicContact CB-CG 3.61Å; H148-Y166 AromaticContact CD2-CE1 3.94Å; H148-Y166 AromaticContact CD2-CE2 3.47Å; H148-Y166 VanDerWaalsContact CD2-CE2 3.47Å; H148-Y166 WeakPolarHBondContact CD2-CE2 3.45Å; H148-Y166 AromaticContact CD2-CZ 3.33Å; H148-Y166 PolarHBondContact CD2-OH 3.37Å; H148-Y166 AromaticContact CG-CD1 3.94Å; H148-Y166 AromaticContact CG-CD2 3.96Å; H148-Y166 AromaticContact CG-CE1 3.65Å; H148-Y166 AromaticContact CG-CE2 3.66Å; H148-Y166 AromaticContact CG-CZ 3.51Å; H148-Y166 AromaticContact ND1-CE1 3.77Å; H148-Y166 AromaticContact ND1-CZ 3.97Å; H148-Y166 AromaticContact NE2-CZ 3.73Å; H148-Y166 PolarHBondContact NE2-OH 2.86Å; C162-Y166 WeakPolarHBondContact CB-O 3.01Å; M163-Y166 PolarHBondContact O-N 2.03Å; Y166-V173 CarbonylContact C-O 3.31Å; Y166-V173 VanDerWaalsContact CA-O 3.32Å; Y166-V173 WeakPolarHBondContact CA-O 3.26Å; Y166-I193 HydrophobicContact CE2-CG2 3.52Å; Y166-I193 WeakPolarHBondContact OH-CG2 3.46Å
167E76.8Confident75.9Confident102 Ų10265 Ų6548%0.47735%0.347SS..EExtended strand (participates in β ladder)trans-132.9-173.517871.2177.8169.700112.1C171 V173 A175E167-C171 WeakPolarHBondContact O-CA 3.29Å; E167-V173 HydrophobicContact CG-CB 4.24Å; E167-V173 HydrophobicContact CG-CG1 4.18Å; E167-V173 PolarHBondContact N-O 3.42Å; E167-V173 PolarHBondContact O-N 3.47Å; E167-A175 HydrophobicContact CB-CB 3.98Å; E167-A175 HydrophobicContact CG-CB 3.91Å
168G74.2Confident76.9Confident36 Ų3661.7 Ų61.737%0.37133%0.33SS..SBendtrans85.4169-173.800000113.7L170 C171G168-L170 VanDerWaalsContact C-N 3.29Å; G168-L170 PolarHBondContact O-N 3.14Å; G168-C171 PolarHBondContact O-N 3.2Å
169P75.5Confident77.4Confident111 Ų11165 Ų6572%0.72135%0.35SS*.THydrogen-bonded Turntrans-71.8-20-172.329.6-35.3000113.9
170L80.8Confident77.6Confident54 Ų5466.3 Ų66.328%0.28336%0.361SS..THydrogen-bonded Turntrans-115.35.1177.7-59.9177.4000113.2R144 S146 F158 G168 D172R144-L170 HydrophobicContact CB-CD2 4.39Å; S146-L170 PolarHBondContact N-O 2.92Å; F158-L170 HydrophobicContact CE2-CD2 3.87Å; F158-L170 HydrophobicContact CZ-CD2 3.91Å; G168-L170 VanDerWaalsContact C-N 3.29Å; G168-L170 PolarHBondContact O-N 3.14Å; L170-D172 HydrophobicContact CB-CB 4.36Å; L170-D172 PolarHBondContact O-N 3.48Å
171C79.3Confident77.3Confident0 Ų074.5 Ų74.50%040%0.396CS..SBendtrans59.431.3-174.8-47.70000113.2S146 C160 C162 E167 G168S146-C171 WeakPolarHBondContact CB-O 3.22Å; S146-C171 PolarHBondContact OG-O 3.25Å; C160-C171 WeakPolarHBondContact CB-SG 3.13Å; C162-C171 WeakPolarHBondContact CA-SG 3.39Å; C162-C171 HydrophobicContact CB-CB 3.66Å; C162-C171 WeakPolarHBondContact CB-SG 3.16Å; C162-C171 PolarHBondContact N-SG 2.86Å; C162-C171 WeakPolarHBondContact SG-CA 3.25Å; C162-C171 WeakPolarHBondContact SG-CB 3.28Å; C162-C171 CovalentContact SG-SG 2.04Å; C162-C171 PolarHBondContact SG-SG 2.04Å; E167-C171 WeakPolarHBondContact O-CA 3.29Å; G168-C171 PolarHBondContact O-N 3.2Å
172D78.8Confident77.3Confident99 Ų9968.4 Ų68.453%0.52938%0.376SS..  trans-95.5-6.8-177.455.5-38.7000113.1L170L170-D172 HydrophobicContact CB-CB 4.36Å; L170-D172 PolarHBondContact O-N 3.48Å
173V78.6Confident77.4Confident69 Ų6967.7 Ų67.742%0.41837%0.371SS..EExtended strand (participates in β ladder)trans-107.9127.2177.9-1740000108.9Y166 E167 A175Y166-V173 CarbonylContact C-O 3.31Å; Y166-V173 VanDerWaalsContact CA-O 3.32Å; Y166-V173 WeakPolarHBondContact CA-O 3.26Å; E167-V173 HydrophobicContact CG-CB 4.24Å; E167-V173 HydrophobicContact CG-CG1 4.18Å; E167-V173 PolarHBondContact N-O 3.42Å; E167-V173 PolarHBondContact O-N 3.47Å; V173-A175 PolarHBondContact O-N 2.98Å
174E71.3Confident77.5Confident96 Ų9665.3 Ų65.345%0.44936%0.364SS..EExtended strand (participates in β ladder)trans-65.6123.3167.7-171.2174.3-178.900108.2I193E174-I193 HydrophobicContact CG-CG1 4.4Å; E174-I193 WeakPolarHBondContact OE1-CG1 3.01Å; E174-I193 PolarHBondContact OE1-N 3.24Å
175A76.1Confident77.7Confident15 Ų1562.6 Ų62.612%0.12435%0.35CS..  trans-74.5132.3-178.100000109.3G165 E167 V173 E177G165-A175 PolarHBondContact O-N 3.25Å; E167-A175 HydrophobicContact CB-CB 3.98Å; E167-A175 HydrophobicContact CG-CB 3.91Å; V173-A175 PolarHBondContact O-N 2.98Å; A175-E177 PolarHBondContact O-N 3.3Å
176N77.3Confident77.9Confident58 Ų5865.8 Ų65.831%0.3138%0.383SS..  trans-89.295.5177.6-179.5-79.5000110.4C178 N179 D191N176-C178 PolarHBondContact O-N 2.93Å; N176-C178 WeakPolarHBondContact OD1-CB 3.23Å; N176-C178 PolarHBondContact OD1-N 2.98Å; N176-N179 PolarHBondContact O-N 3.48Å; N176-N179 VanDerWaalsContact OD1-CG 3.24Å; N176-N179 PolarHBondContact OD1-N 2.97Å; N176-N179 PolarHBondContact OD1-ND2 2.79Å; N176-D191 VanDerWaalsContact CA-OD1 3.24Å; N176-D191 WeakPolarHBondContact CA-OD1 3.5Å; N176-D191 WeakPolarHBondContact CA-OD2 3.42Å; N176-D191 WeakPolarHBondContact CB-OD2 3.49Å; N176-D191 VanDerWaalsContact CG-OD1 3.27Å; N176-D191 VanDerWaalsContact CG-OD2 3.27Å; N176-D191 PolarHBondContact ND2-OD1 3.46Å; N176-D191 PolarHBondContact ND2-OD2 2.04Å
177E82.1Confident77.7Confident42 Ų4264.5 Ų64.520%0.19638%0.381CS..G310 helixtrans-60.7-25.4178-78.381.1-170.600112.9A175 N179 S180 D191 Y196A175-E177 PolarHBondContact O-N 3.3Å; E177-N179 VanDerWaalsContact C-N 3.28Å; E177-N179 PolarHBondContact O-N 2.82Å; E177-S180 PolarHBondContact O-N 3.3Å; E177-S180 PolarHBondContact O-OG 3.11Å; E177-D191 PolarHBondContact N-OD1 3.03Å; E177-D191 VanDerWaalsContact N-OD1 3.08Å; E177-Y196 HydrophobicContact CB-CD1 4.16Å
178C79.9Confident78.1Confident21 Ų2164.3 Ų64.314%0.14239%0.387CS..G310 helixtrans-65.3-24.6179.6-730000114.6N176 S180 F181 C189 D191N176-C178 PolarHBondContact O-N 2.93Å; N176-C178 WeakPolarHBondContact OD1-CB 3.23Å; N176-C178 PolarHBondContact OD1-N 2.98Å; C178-S180 PolarHBondContact O-N 3.23Å; C178-S180 VanDerWaalsContact O-N 3.08Å; C178-F181 PolarHBondContact O-N 2.04Å; C178-C189 WeakPolarHBondContact CA-SG 3.02Å; C178-C189 HydrophobicContact CB-CB 3.71Å; C178-C189 WeakPolarHBondContact CB-SG 3.29Å; C178-C189 WeakPolarHBondContact SG-CB 3.36Å; C178-C189 CovalentContact SG-SG 2.04Å; C178-C189 PolarHBondContact SG-SG 3.26Å; C178-D191 PolarHBondContact N-OD1 2.92Å
179N80.9Confident78.5Confident116 Ų11664.3 Ų64.362%0.6238%0.381SS*.G310 helixtrans-60.1-17173.9-77.6-37.7000113.9N176 E177 F181N176-N179 PolarHBondContact O-N 3.48Å; N176-N179 VanDerWaalsContact OD1-CG 3.24Å; N176-N179 PolarHBondContact OD1-N 2.97Å; N176-N179 PolarHBondContact OD1-ND2 2.79Å; E177-N179 VanDerWaalsContact C-N 3.28Å; E177-N179 PolarHBondContact O-N 2.82Å; N179-F181 WeakPolarHBondContact O-CD2 3.39Å; N179-F181 WeakPolarHBondContact O-CE2 3.03Å; N179-F181 PolarHBondContact O-N 3.5Å
180S76.7Confident78.8Confident85 Ų8562 Ų6259%0.59437%0.365SS*.G310 helixtrans-79.4-2.1174.768.60000114.3E177 C178 P182E177-S180 PolarHBondContact O-N 3.3Å; E177-S180 PolarHBondContact O-OG 3.11Å; C178-S180 PolarHBondContact O-N 3.23Å; C178-S180 VanDerWaalsContact O-N 3.08Å; S180-P182 WeakPolarHBondContact OG-CD 3.4Å
181F75.9Confident78.5Confident183 Ų18361.8 Ų61.880%0.80336%0.364SS*.  trans50.253.3-171.7-54.8-83.9000113.6C178 N179 C183C178-F181 PolarHBondContact O-N 2.04Å; N179-F181 WeakPolarHBondContact O-CD2 3.39Å; N179-F181 WeakPolarHBondContact O-CE2 3.03Å; N179-F181 PolarHBondContact O-N 3.5Å; F181-C183 VanDerWaalsContact C-N 3.27Å; F181-C183 PolarHBondContact O-N 3.32Å
182P79.9Confident78.1Confident21 Ų2165 Ų6514%0.13638%0.381CS..  trans-76.1-13.3-172.732.9-35.6000113.8S180 Y196 T208S180-P182 WeakPolarHBondContact OG-CD 3.4Å; P182-Y196 HydrophobicContact CB-CD1 4.22Å; P182-Y196 HydrophobicContact CB-CD2 3.93Å; P182-Y196 HydrophobicContact CB-CE1 3.89Å; P182-Y196 HydrophobicContact CB-CE2 3.62Å; P182-Y196 HydrophobicContact CB-CG 4.23Å; P182-Y196 HydrophobicContact CG-CD1 4.06Å; P182-Y196 HydrophobicContact CG-CD2 3.68Å; P182-Y196 HydrophobicContact CG-CE1 4.26Å; P182-Y196 HydrophobicContact CG-CE2 3.94Å; P182-Y196 HydrophobicContact CG-CG 3.77Å; P182-T208 WeakPolarHBondContact O-CB 3.41Å; P182-T208 WeakPolarHBondContact O-CG2 3Å
183C82.6Confident77.9Confident23 Ų2364.9 Ų64.916%0.15538%0.379CS..  trans-96131.3-175.9-54.70000111.9F181 A187 C189 C198F181-C183 VanDerWaalsContact C-N 3.27Å; F181-C183 PolarHBondContact O-N 3.32Å; C183-A187 HydrophobicContact CB-CB 3.94Å; C183-C189 HydrophobicContact CB-CB 4.4Å; C183-C189 WeakPolarHBondContact SG-CB 3.05Å; C183-C189 VanDerWaalsContact SG-SG 3.64Å; C183-C198 WeakPolarHBondContact CA-SG 3.45Å; C183-C198 HydrophobicContact CB-CB 3.74Å; C183-C198 WeakPolarHBondContact CB-SG 2.99Å; C183-C198 WeakPolarHBondContact SG-CA 3.46Å; C183-C198 WeakPolarHBondContact SG-CB 3.25Å; C183-C198 CovalentContact SG-SG 2.03Å; C183-C198 PolarHBondContact SG-SG 3.3Å
184S81.8Confident77.3Confident48 Ų4864 Ų6434%0.33638%0.376SS..  trans-98.4171-177.1-61.90000113G186 A187 T208S184-G186 VanDerWaalsContact C-N 3.27Å; S184-G186 PolarHBondContact O-N 3.48Å; S184-G186 VanDerWaalsContact O-N 3.12Å; S184-A187 WeakPolarHBondContact O-CB 3.02Å; S184-A187 PolarHBondContact O-N 2.97Å; S184-T208 WeakPolarHBondContact CB-O 3.38Å; S184-T208 PolarHBondContact N-O 3.12Å
185N75.4Confident77.1Confident88 Ų8862.6 Ų62.647%0.47137%0.372SS..THydrogen-bonded Turntrans56.329.3169.1-57.9-42.6000116.1A187 F204 C209N185-A187 VanDerWaalsContact C-N 3.31Å; N185-F204 HydrophobicContact CB-CD1 4.28Å; N185-F204 HydrophobicContact CB-CD2 4.19Å; N185-F204 HydrophobicContact CB-CE1 4.09Å; N185-F204 HydrophobicContact CB-CE2 3.99Å; N185-F204 HydrophobicContact CB-CG 4.31Å; N185-F204 HydrophobicContact CB-CZ 3.93Å; N185-F204 WeakPolarHBondContact ND2-CD1 3.41Å; N185-F204 VanDerWaalsContact ND2-CE1 3.27Å; N185-F204 WeakPolarHBondContact ND2-CE1 3.38Å; N185-C209 PolarHBondContact ND2-O 3.46Å
186G70.9Confident77.3Confident73 Ų7363.7 Ų63.775%0.75337%0.373SS*.THydrogen-bonded Turntrans79.69.6-179.100000114.7S184S184-G186 VanDerWaalsContact C-N 3.27Å; S184-G186 PolarHBondContact O-N 3.48Å; S184-G186 VanDerWaalsContact O-N 3.12Å
187A77.5Confident77.4Confident14 Ų1468.2 Ų68.212%0.11639%0.386CS..PPolyproline II helixtrans-60.2137.8172.700000112.4C183 S184 N185 C198 H199 C209C183-A187 HydrophobicContact CB-CB 3.94Å; S184-A187 WeakPolarHBondContact O-CB 3.02Å; S184-A187 PolarHBondContact O-N 2.97Å; N185-A187 VanDerWaalsContact C-N 3.31Å; A187-C198 HydrophobicContact CB-CB 4.41Å; A187-H199 WeakPolarHBondContact CA-O 3.31Å; A187-H199 VanDerWaalsContact CB-O 3.29Å; A187-H199 WeakPolarHBondContact CB-O 3.16Å; A187-C209 HydrophobicContact CB-CB 3.67Å
188T83.8Confident77.4Confident98 Ų9866.9 Ų66.960%0.60138%0.381SS*.EExtended strand (participates in β ladder)trans-80.8127176.3-51.20000109.9H199T188-H199 PolarHBondContact N-O 2.88Å; T188-H199 PolarHBondContact O-N 3.08Å
189C82.3Confident77.4Confident36 Ų3671.4 Ų71.424%0.24340%0.4CS..EExtended strand (participates in β ladder)trans-84.2133.2175.1-168.10000110.7C178 C183C178-C189 WeakPolarHBondContact CA-SG 3.02Å; C178-C189 HydrophobicContact CB-CB 3.71Å; C178-C189 WeakPolarHBondContact CB-SG 3.29Å; C178-C189 WeakPolarHBondContact SG-CB 3.36Å; C178-C189 CovalentContact SG-SG 2.04Å; C178-C189 PolarHBondContact SG-SG 3.26Å; C183-C189 HydrophobicContact CB-CB 4.4Å; C183-C189 WeakPolarHBondContact SG-CB 3.05Å; C183-C189 VanDerWaalsContact SG-SG 3.64Å
190V81.9Confident77.3Confident63 Ų6368.1 Ų68.138%0.38239%0.385SS..EExtended strand (participates in β ladder)trans-115.4125.3170.9-175.30000108.6R197V190-R197 HydrophobicContact CB-CB 4.47Å; V190-R197 PolarHBondContact N-O 3.16Å; V190-R197 PolarHBondContact O-N 2.81Å
191D74.4Confident77.1Confident50 Ų5066 Ų6627%0.26737%0.369SS..EExtended strand (participates in β ladder)trans-69.9141.2179.2-134.334.1000111N176 E177 C178N176-D191 VanDerWaalsContact CA-OD1 3.24Å; N176-D191 WeakPolarHBondContact CA-OD1 3.5Å; N176-D191 WeakPolarHBondContact CA-OD2 3.42Å; N176-D191 WeakPolarHBondContact CB-OD2 3.49Å; N176-D191 VanDerWaalsContact CG-OD1 3.27Å; N176-D191 VanDerWaalsContact CG-OD2 3.27Å; N176-D191 PolarHBondContact ND2-OD1 3.46Å; N176-D191 PolarHBondContact ND2-OD2 2.04Å; E177-D191 PolarHBondContact N-OD1 3.03Å; E177-D191 VanDerWaalsContact N-OD1 3.08Å; C178-D191 PolarHBondContact N-OD1 2.92Å
192L72.3Confident76.8Confident66 Ų6662 Ų6235%0.34636%0.362SS..EExtended strand (participates in β ladder)trans-148.4144175.6-62.6171.9000109S194 D195 R197L192-S194 PolarHBondContact O-N 3.44Å; L192-D195 CarbonylContact C-O 3.58Å; L192-D195 HydrophobicContact CB-CB 4.44Å; L192-D195 WeakPolarHBondContact CB-O 3.5Å; L192-D195 PolarHBondContact N-O 2.97Å; L192-D195 CarbonylContact O-C 3.52Å; L192-D195 PolarHBondContact O-N 2.69Å; L192-R197 HydrophobicContact CD1-CB 3.9Å
193I74.6Confident76.1Confident98 Ų9861.3 Ų61.350%0.50336%0.359SS..THydrogen-bonded Turntrans-48.1110.3174.3-54.4167.5000111Y166 E174 D195Y166-I193 HydrophobicContact CE2-CG2 3.52Å; Y166-I193 WeakPolarHBondContact OH-CG2 3.46Å; E174-I193 HydrophobicContact CG-CG1 4.4Å; E174-I193 WeakPolarHBondContact OE1-CG1 3.01Å; E174-I193 PolarHBondContact OE1-N 3.24Å; I193-D195 VanDerWaalsContact C-N 3.3Å; I193-D195 PolarHBondContact O-N 2.9Å
194S64.6Low75.9Confident51 Ų5162 Ų6236%0.35736%0.359SS..THydrogen-bonded Turntrans69.69.2178.3-172.50000116.8L164 G165 L192L164-S194 WeakPolarHBondContact CB-OG 3.46Å; L164-S194 WeakPolarHBondContact O-CB 3.47Å; G165-S194 VanDerWaalsContact CA-CA 3.4Å; G165-S194 VanDerWaalsContact CA-N 3.25Å; L192-S194 PolarHBondContact O-N 3.44Å
195D68.4Low75.5Confident66 Ų6663.4 Ų63.435%0.35336%0.36SS..EExtended strand (participates in β ladder)trans-151.2172.3-178.1-161.69.4000110.8L192 I193 R207L192-D195 CarbonylContact C-O 3.58Å; L192-D195 HydrophobicContact CB-CB 4.44Å; L192-D195 WeakPolarHBondContact CB-O 3.5Å; L192-D195 PolarHBondContact N-O 2.97Å; L192-D195 CarbonylContact O-C 3.52Å; L192-D195 PolarHBondContact O-N 2.69Å; I193-D195 VanDerWaalsContact C-N 3.3Å; I193-D195 PolarHBondContact O-N 2.9Å; D195-R207 IonicContact OD1-CZ 2.81Å; D195-R207 IonicContact OD1-NE 2.95Å; D195-R207 PolarHBondContact OD1-NE 2.98Å; D195-R207 IonicContact OD1-NH2 3.4Å; D195-R207 PolarHBondContact OD1-NH2 3.29Å
196Y79.5Confident75.1Confident37 Ų3760.9 Ų60.915%0.14536%0.355CS..EExtended strand (participates in β ladder)trans-135.4144.2171.458.7-94.2000109.7E177 P182 R207 T208E177-Y196 HydrophobicContact CB-CD1 4.16Å; P182-Y196 HydrophobicContact CB-CD1 4.22Å; P182-Y196 HydrophobicContact CB-CD2 3.93Å; P182-Y196 HydrophobicContact CB-CE1 3.89Å; P182-Y196 HydrophobicContact CB-CE2 3.62Å; P182-Y196 HydrophobicContact CB-CG 4.23Å; P182-Y196 HydrophobicContact CG-CD1 4.06Å; P182-Y196 HydrophobicContact CG-CD2 3.68Å; P182-Y196 HydrophobicContact CG-CE1 4.26Å; P182-Y196 HydrophobicContact CG-CE2 3.94Å; P182-Y196 HydrophobicContact CG-CG 3.77Å; Y196-R207 HydrophobicContact CE2-CG 4.06Å; Y196-R207 PolarHBondContact OH-NH1 3.14Å; Y196-T208 HydrophobicContact CE2-CG2 4.23Å
197R79.1Confident75.5Confident153 Ų15364.4 Ų64.458%0.57735%0.346SS*.EExtended strand (participates in β ladder)trans-114.1110.8172.3-177.9179-63.8-147.71.4110.1V190 L192 H199V190-R197 HydrophobicContact CB-CB 4.47Å; V190-R197 PolarHBondContact N-O 3.16Å; V190-R197 PolarHBondContact O-N 2.81Å; L192-R197 HydrophobicContact CD1-CB 3.9Å; R197-H199 PolarHBondContact O-N 3Å
198C83.3Confident75.6Confident15 Ų1565.5 Ų65.510%0.10135%0.351CS..EExtended strand (participates in β ladder)trans-75.4123.2165.6-55.20000109.9C183 A187 C200 R207 C209C183-C198 WeakPolarHBondContact CA-SG 3.45Å; C183-C198 HydrophobicContact CB-CB 3.74Å; C183-C198 WeakPolarHBondContact CB-SG 2.99Å; C183-C198 WeakPolarHBondContact SG-CA 3.46Å; C183-C198 WeakPolarHBondContact SG-CB 3.25Å; C183-C198 CovalentContact SG-SG 2.03Å; C183-C198 PolarHBondContact SG-SG 3.3Å; A187-C198 HydrophobicContact CB-CB 4.41Å; C198-C200 PolarHBondContact O-N 3.25Å; C198-R207 PolarHBondContact SG-O 3.35Å; C198-C209 WeakPolarHBondContact CB-SG 3Å
199H78.9Confident75.3Confident116 Ų11660.9 Ų60.954%0.53732%0.323SS..EExtended strand (participates in β ladder)trans-80.4104.7161.8-100.564.3000108.3A187 T188 R197A187-H199 WeakPolarHBondContact CA-O 3.31Å; A187-H199 VanDerWaalsContact CB-O 3.29Å; A187-H199 WeakPolarHBondContact CB-O 3.16Å; T188-H199 PolarHBondContact N-O 2.88Å; T188-H199 PolarHBondContact O-N 3.08Å; R197-H199 PolarHBondContact O-N 3Å
200C78.8Confident75.1Confident47 Ų4762.1 Ų62.132%0.31833%0.332SS..PPolyproline II helixtrans-72136.8-179.6-53.80000110.9C198 F204 C209C198-C200 PolarHBondContact O-N 3.25Å; C200-F204 HydrophobicContact CB-CB 4.27Å; C200-F204 WeakPolarHBondContact CB-O 3.45Å; C200-C209 WeakPolarHBondContact CA-SG 3.29Å; C200-C209 HydrophobicContact CB-CB 3.69Å; C200-C209 WeakPolarHBondContact CB-SG 3.22Å; C200-C209 PolarHBondContact N-SG 3.23Å; C200-C209 VanDerWaalsContact N-SG 3.39Å; C200-C209 VanDerWaalsContact SG-CA 3.53Å; C200-C209 WeakPolarHBondContact SG-CB 3.4Å; C200-C209 CovalentContact SG-SG 2.03Å; C200-C209 PolarHBondContact SG-SG 2.81Å
201P73.8Confident74.9Confident40 Ų4064.5 Ų64.526%0.2634%0.339SS..PPolyproline II helixtrans-60.8157.5164-1832000110G203 F204P201-G203 PolarHBondContact O-N 3.05Å; P201-F204 HydrophobicContact CB-CD2 4.43Å; P201-F204 PolarHBondContact O-N 3.33Å
202P69.4Low74.6Confident99 Ų9964.4 Ų64.464%0.64334%0.338SS*.THydrogen-bonded Turntrans-49136171.7-25.434.7000111.4N232P202-N232 WeakPolarHBondContact CA-OD1 3.42Å; P202-N232 HydrophobicContact CB-CB 4.47Å; P202-N232 WeakPolarHBondContact CB-OD1 3.47Å
203G65Low74.7Confident7 Ų763.3 Ų63.37%0.07233%0.334CS..THydrogen-bonded Turntrans92-7.8-177.100000116.6P201 N212 V213 N232P201-G203 PolarHBondContact O-N 3.05Å; G203-N212 PolarHBondContact O-OD1 3Å; G203-V213 PolarHBondContact O-N 2.84Å; G203-N232 PolarHBondContact N-OD1 2.77Å
204F78.9Confident74.6Confident37 Ų3761 Ų6116%0.16232%0.323CS..EExtended strand (participates in β ladder)trans-119.8141.7-179.5-64.3-79.2000113.5N185 C200 P201 C209 Q211 I231N185-F204 HydrophobicContact CB-CD1 4.28Å; N185-F204 HydrophobicContact CB-CD2 4.19Å; N185-F204 HydrophobicContact CB-CE1 4.09Å; N185-F204 HydrophobicContact CB-CE2 3.99Å; N185-F204 HydrophobicContact CB-CG 4.31Å; N185-F204 HydrophobicContact CB-CZ 3.93Å; N185-F204 WeakPolarHBondContact ND2-CD1 3.41Å; N185-F204 VanDerWaalsContact ND2-CE1 3.27Å; N185-F204 WeakPolarHBondContact ND2-CE1 3.38Å; C200-F204 HydrophobicContact CB-CB 4.27Å; C200-F204 WeakPolarHBondContact CB-O 3.45Å; P201-F204 HydrophobicContact CB-CD2 4.43Å; P201-F204 PolarHBondContact O-N 3.33Å; F204-C209 HydrophobicContact CB-CB 4.29Å; F204-Q211 CarbonylContact C-O 3.42Å; F204-Q211 WeakPolarHBondContact CA-O 3.37Å; F204-I231 HydrophobicContact CD2-CG2 4.36Å; F204-I231 HydrophobicContact CE1-CG2 4.27Å; F204-I231 HydrophobicContact CE2-CG2 3.5Å; F204-I231 HydrophobicContact CZ-CD1 4.13Å; F204-I231 HydrophobicContact CZ-CG1 4.26Å; F204-I231 HydrophobicContact CZ-CG2 3.46Å; F204-I231 VanDerWaalsContact CZ-CG2 3.46Å
205E72.1Confident75.2Confident78 Ų7860.2 Ų60.236%0.36431%0.314SS..EExtended strand (participates in β ladder)trans-134.3178178.765.5168.7-164.500114.2C209 Q211 V213E205-C209 WeakPolarHBondContact O-CA 3.34Å; E205-Q211 HydrophobicContact CG-CB 4.25Å; E205-Q211 PolarHBondContact N-O 3.33Å; E205-Q211 PolarHBondContact O-N 3.04Å; E205-V213 HydrophobicContact CB-CG2 3.71Å; E205-V213 HydrophobicContact CG-CG2 3.79Å
206G68.4Low75.5Confident35 Ų3558 Ų5836%0.36130%0.304SS..SBendtrans83163.1-174.100000113.8T208 C209G206-T208 PolarHBondContact O-N 3.49Å; G206-C209 PolarHBondContact O-N 2.79Å
207R78.1Confident75.4Confident147 Ų14765.7 Ų65.756%0.55533%0.333SS*.THydrogen-bonded Turntrans-52.8-28.7-173.5-176.3174.7177.9-129.69.5114.6D195 Y196 C198D195-R207 IonicContact OD1-CZ 2.81Å; D195-R207 IonicContact OD1-NE 2.95Å; D195-R207 PolarHBondContact OD1-NE 2.98Å; D195-R207 IonicContact OD1-NH2 3.4Å; D195-R207 PolarHBondContact OD1-NH2 3.29Å; Y196-R207 HydrophobicContact CE2-CG 4.06Å; Y196-R207 PolarHBondContact OH-NH1 3.14Å; C198-R207 PolarHBondContact SG-O 3.35Å
208T80.5Confident75.2Confident37 Ų3762.6 Ų62.623%0.22734%0.335CS..THydrogen-bonded Turntrans-110.34.9-176.648.60000113.5P182 S184 Y196 G206 S210P182-T208 WeakPolarHBondContact O-CB 3.41Å; P182-T208 WeakPolarHBondContact O-CG2 3Å; S184-T208 WeakPolarHBondContact CB-O 3.38Å; S184-T208 PolarHBondContact N-O 3.12Å; Y196-T208 HydrophobicContact CE2-CG2 4.23Å; G206-T208 PolarHBondContact O-N 3.49Å; T208-S210 PolarHBondContact O-N 2.83Å; T208-S210 PolarHBondContact OG1-OG 2.03Å
209C77.8Confident74.7Confident0 Ų069.7 Ų69.70%037%0.366CS..SBendtrans53.232.2-175.8-48.80000114.2N185 A187 C198 C200 F204 E205 G206N185-C209 PolarHBondContact ND2-O 3.46Å; A187-C209 HydrophobicContact CB-CB 3.67Å; C198-C209 WeakPolarHBondContact CB-SG 3Å; C200-C209 WeakPolarHBondContact CA-SG 3.29Å; C200-C209 HydrophobicContact CB-CB 3.69Å; C200-C209 WeakPolarHBondContact CB-SG 3.22Å; C200-C209 PolarHBondContact N-SG 3.23Å; C200-C209 VanDerWaalsContact N-SG 3.39Å; C200-C209 VanDerWaalsContact SG-CA 3.53Å; C200-C209 WeakPolarHBondContact SG-CB 3.4Å; C200-C209 CovalentContact SG-SG 2.03Å; C200-C209 PolarHBondContact SG-SG 2.81Å; F204-C209 HydrophobicContact CB-CB 4.29Å; E205-C209 WeakPolarHBondContact O-CA 3.34Å; G206-C209 PolarHBondContact O-N 2.79Å
210S78.2Confident74.7Confident62 Ų6264.9 Ų64.943%0.43435%0.346SS..  trans-102-3.7-175.561.60000113.5T208T208-S210 PolarHBondContact O-N 2.83Å; T208-S210 PolarHBondContact OG1-OG 2.03Å
211Q76Confident74.9Confident113 Ų11363.6 Ų63.653%0.52834%0.337SS..EExtended strand (participates in β ladder)trans-105.1137176.5-64.9176.279.400108.5F204 E205F204-Q211 CarbonylContact C-O 3.42Å; F204-Q211 WeakPolarHBondContact CA-O 3.37Å; E205-Q211 HydrophobicContact CG-CB 4.25Å; E205-Q211 PolarHBondContact N-O 3.33Å; E205-Q211 PolarHBondContact O-N 3.04Å
212N69.1Low75.1Confident48 Ų4865.9 Ų65.926%0.25735%0.347SS..EExtended strand (participates in β ladder)trans-70.8135.7169.1-163.354.2000108.6G203 N214 D229 L230 I231G203-N212 PolarHBondContact O-OD1 3Å; N212-N214 PolarHBondContact O-N 2.96Å; N212-D229 PolarHBondContact ND2-OD2 3.28Å; N212-L230 PolarHBondContact ND2-O 3.4Å; N212-I231 WeakPolarHBondContact OD1-CA 3.43Å; N212-I231 WeakPolarHBondContact OD1-CG1 3.34Å
213V75Confident75.3Confident43 Ų4365.5 Ų65.526%0.26134%0.339SS..  trans-65.2129.2165.8172.90000107G203 E205 D215G203-V213 PolarHBondContact O-N 2.84Å; E205-V213 HydrophobicContact CB-CG2 3.71Å; E205-V213 HydrophobicContact CG-CG2 3.79Å; V213-D215 PolarHBondContact O-N 2.88Å
214N71.4Confident75.7Confident49 Ų4968.2 Ų68.226%0.26237%0.367SS..  trans-79.490.4176.6-166.3-94000110.1N212 C216 W217 D229N212-N214 PolarHBondContact O-N 2.96Å; N214-C216 PolarHBondContact O-N 3.11Å; N214-C216 VanDerWaalsContact O-N 3.12Å; N214-C216 WeakPolarHBondContact OD1-CB 3.46Å; N214-W217 HydrophobicContact CB-CD2 3.87Å; N214-W217 HydrophobicContact CB-CE3 3.95Å; N214-W217 HydrophobicContact CB-CG 4.21Å; N214-W217 HydrophobicContact CB-CZ3 4.37Å; N214-W217 WeakPolarHBondContact O-CB 3.44Å; N214-W217 PolarHBondContact O-N 2.95Å; N214-W217 PolarHBondContact OD1-N 3.43Å; N214-D229 VanDerWaalsContact CA-OD1 3.23Å; N214-D229 WeakPolarHBondContact CA-OD1 3.02Å; N214-D229 PolarHBondContact ND2-OD1 3.4Å; N214-D229 PolarHBondContact ND2-OD2 2.03Å; N214-D229 VanDerWaalsContact ND2-OD2 3.13Å
215D77Confident75.7Confident35 Ų3567.1 Ų67.119%0.18737%0.366CS..G310 helixtrans-60.6-26.9-174.8-74.1-52000111.6V213 W217 S218 D229 N232 D233 Y234V213-D215 PolarHBondContact O-N 2.88Å; D215-W217 VanDerWaalsContact C-N 3.33Å; D215-W217 PolarHBondContact O-N 3.15Å; D215-S218 PolarHBondContact O-N 3.23Å; D215-S218 PolarHBondContact O-OG 2.95Å; D215-D229 PolarHBondContact N-OD1 3.2Å; D215-N232 VanDerWaalsContact OD2-CA 3.28Å; D215-N232 WeakPolarHBondContact OD2-CA 3.31Å; D215-N232 PolarHBondContact OD2-N 3.21Å; D215-D233 PolarHBondContact OD2-N 3Å; D215-Y234 HydrophobicContact CB-CD1 4.11Å
216C76.2Confident76.3Confident20 Ų2067.2 Ų67.214%0.13538%0.375CS..G310 helixtrans-68.4-15.9173.9-70.20000116N214 S218 Q219 C227 V228N214-C216 PolarHBondContact O-N 3.11Å; N214-C216 VanDerWaalsContact O-N 3.12Å; N214-C216 WeakPolarHBondContact OD1-CB 3.46Å; C216-S218 PolarHBondContact O-N 3.22Å; C216-Q219 PolarHBondContact O-N 2.66Å; C216-C227 WeakPolarHBondContact CA-SG 3.35Å; C216-C227 HydrophobicContact CB-CB 3.68Å; C216-C227 WeakPolarHBondContact CB-SG 3.41Å; C216-C227 WeakPolarHBondContact SG-CB 3.48Å; C216-C227 CovalentContact SG-SG 2.03Å; C216-C227 PolarHBondContact SG-SG 2.03Å; C216-V228 PolarHBondContact SG-N 2.88Å
217W77.3Confident77Confident198 Ų19867.5 Ų67.575%0.7537%0.372SS*.G310 helixtrans-64.8-21.7176.2-86.6-19.9000113.5N214 D215 Q219N214-W217 HydrophobicContact CB-CD2 3.87Å; N214-W217 HydrophobicContact CB-CE3 3.95Å; N214-W217 HydrophobicContact CB-CG 4.21Å; N214-W217 HydrophobicContact CB-CZ3 4.37Å; N214-W217 WeakPolarHBondContact O-CB 3.44Å; N214-W217 PolarHBondContact O-N 2.95Å; N214-W217 PolarHBondContact OD1-N 3.43Å; D215-W217 VanDerWaalsContact C-N 3.33Å; D215-W217 PolarHBondContact O-N 3.15Å; W217-Q219 PolarHBondContact O-N 2.73Å
218S74.2Confident77.1Confident88 Ų8863.5 Ų63.562%0.61536%0.364SS*.G310 helixtrans-67.1-9.9172.165.30000113.8D215 C216 P220D215-S218 PolarHBondContact O-N 3.23Å; D215-S218 PolarHBondContact O-OG 2.95Å; C216-S218 PolarHBondContact O-N 3.22Å; S218-P220 WeakPolarHBondContact OG-CD 3.5Å
219Q72.6Confident76.7Confident164 Ų16464.2 Ų64.277%0.76637%0.366SS*.  trans52.255-171.9-59.11792900112.9C216 W217 C221C216-Q219 PolarHBondContact O-N 2.66Å; W217-Q219 PolarHBondContact O-N 2.73Å; Q219-C221 PolarHBondContact O-N 3.19Å
220P78.9Confident76.3Confident16 Ų1667.5 Ų67.510%0.10438%0.383CS..  trans-76.1-25.3-170.631.9-33.6000113.1S218 L222 Y234S218-P220 WeakPolarHBondContact OG-CD 3.5Å; P220-L222 PolarHBondContact O-N 2.82Å; P220-Y234 HydrophobicContact CB-CD2 4.04Å; P220-Y234 HydrophobicContact CB-CE1 4.08Å; P220-Y234 HydrophobicContact CB-CE2 3.38Å; P220-Y234 HydrophobicContact CG-CD1 4.16Å; P220-Y234 HydrophobicContact CG-CD2 3.43Å; P220-Y234 VanDerWaalsContact CG-CD2 3.43Å; P220-Y234 HydrophobicContact CG-CE1 4.08Å; P220-Y234 HydrophobicContact CG-CE2 3.34Å; P220-Y234 HydrophobicContact CG-CG 3.86Å
221C82.6Confident75.9Confident19 Ų1969.6 Ų69.613%0.12839%0.388CS..  trans-77.7118-179.3-49.90000112Q219 C227 C236Q219-C221 PolarHBondContact O-N 3.19Å; C221-C227 HydrophobicContact CB-CB 4.47Å; C221-C227 VanDerWaalsContact SG-CA 3.53Å; C221-C227 WeakPolarHBondContact SG-CB 3.49Å; C221-C227 VanDerWaalsContact SG-SG 3.7Å; C221-C236 WeakPolarHBondContact CA-SG 3Å; C221-C236 HydrophobicContact CB-CB 3.74Å; C221-C236 WeakPolarHBondContact CB-SG 3.38Å; C221-C236 WeakPolarHBondContact SG-CA 3.37Å; C221-C236 WeakPolarHBondContact SG-CB 3.37Å; C221-C236 CovalentContact SG-SG 2.03Å; C221-C236 PolarHBondContact SG-SG 3.36Å
222L79.2Confident75.3Confident89 Ų8968.5 Ų68.547%0.46639%0.386SS..  trans-88.2175.1-179-55.7-177.9000111.7P220 G224 G225 N246 E248P220-L222 PolarHBondContact O-N 2.82Å; L222-G224 PolarHBondContact O-N 2.86Å; L222-G225 PolarHBondContact O-N 3.13Å; L222-N246 WeakPolarHBondContact CB-O 3.47Å; L222-N246 PolarHBondContact N-O 2.88Å; L222-E248 HydrophobicContact CD1-CB 4.05Å
223N73.4Confident75.2Confident90 Ų9069.6 Ų69.648%0.48139%0.392SS..THydrogen-bonded Turntrans53.122.6174.5-62.1-44.2000116.1F242 C247N223-F242 HydrophobicContact CB-CD1 3.97Å; N223-F242 HydrophobicContact CB-CD2 4.3Å; N223-F242 HydrophobicContact CB-CE1 3.94Å; N223-F242 HydrophobicContact CB-CE2 4.25Å; N223-F242 HydrophobicContact CB-CG 4.15Å; N223-F242 HydrophobicContact CB-CZ 4.08Å; N223-C247 PolarHBondContact ND2-O 2.73Å
224G73.1Confident75.4Confident65 Ų6569.7 Ų69.767%0.6739%0.388SS*.THydrogen-bonded Turntrans83.715.3-178.800000114.6L222L222-G224 PolarHBondContact O-N 2.86Å
225G79.4Confident75.7Confident14 Ų1471.1 Ų71.114%0.14440%0.395CS..PPolyproline II helixtrans-60.6146.7170.700000112.8L222 H237L222-G225 PolarHBondContact O-N 3.13Å; G225-H237 CarbonylContact C-O 3.55Å; G225-H237 VanDerWaalsContact CA-O 3.29Å; G225-H237 WeakPolarHBondContact CA-O 3.05Å
226S83.3Confident76Confident79 Ų7970.1 Ų70.155%0.55239%0.39SS*.EExtended strand (participates in β ladder)trans-95.8120.3-179.8-61.80000110.4H237S226-H237 PolarHBondContact N-O 3.36Å; S226-H237 PolarHBondContact O-N 3.38Å
227C83.1Confident76.2Confident42 Ų4274.6 Ų74.628%0.28441%0.409SS..EExtended strand (participates in β ladder)trans-82.7137.3-178.4-165.50000112C216 C221C216-C227 WeakPolarHBondContact CA-SG 3.35Å; C216-C227 HydrophobicContact CB-CB 3.68Å; C216-C227 WeakPolarHBondContact CB-SG 3.41Å; C216-C227 WeakPolarHBondContact SG-CB 3.48Å; C216-C227 CovalentContact SG-SG 2.03Å; C216-C227 PolarHBondContact SG-SG 2.03Å; C221-C227 HydrophobicContact CB-CB 4.47Å; C221-C227 VanDerWaalsContact SG-CA 3.53Å; C221-C227 WeakPolarHBondContact SG-CB 3.49Å; C221-C227 VanDerWaalsContact SG-SG 3.7Å
228V80.7Confident76.4Confident63 Ų6367.2 Ų67.238%0.38239%0.387SS..EExtended strand (participates in β ladder)trans-120.5127.4171.9-178.30000109.2C216 Y234 I235C216-V228 PolarHBondContact SG-N 2.88Å; V228-Y234 WeakPolarHBondContact O-CA 3.25Å; V228-I235 PolarHBondContact N-O 3.42Å; V228-I235 PolarHBondContact O-N 3.13Å
229D71.7Confident76.4Confident52 Ų5265.3 Ų65.328%0.27837%0.373SS..EExtended strand (participates in β ladder)trans-73.7132-177-163.446.4000111.7N212 N214 D215N212-D229 PolarHBondContact ND2-OD2 3.28Å; N214-D229 VanDerWaalsContact CA-OD1 3.23Å; N214-D229 WeakPolarHBondContact CA-OD1 3.02Å; N214-D229 PolarHBondContact ND2-OD1 3.4Å; N214-D229 PolarHBondContact ND2-OD2 2.03Å; N214-D229 VanDerWaalsContact ND2-OD2 3.13Å; D215-D229 PolarHBondContact N-OD1 3.2Å
230L70.3Confident76.5Confident68 Ų6865.3 Ų65.336%0.35638%0.377SS..  trans-127.7-174.3170.2-60.2174.9000109.4N212 D233 I235N212-L230 PolarHBondContact ND2-O 3.4Å; L230-D233 CarbonylContact C-O 3.5Å; L230-D233 WeakPolarHBondContact CA-O 3.41Å; L230-D233 HydrophobicContact CB-CB 4.21Å; L230-D233 WeakPolarHBondContact CB-O 3.47Å; L230-D233 PolarHBondContact N-O 2.04Å; L230-I235 HydrophobicContact CD1-CD1 3.72Å; L230-I235 HydrophobicContact CD1-CG1 3.73Å
231I70.1Confident75.8Confident107 Ų10765.2 Ų65.255%0.54938%0.379SS..SBendtrans-89.2109.5-179.7-62.5163.8000108.9F204 N212 D233F204-I231 HydrophobicContact CD2-CG2 4.36Å; F204-I231 HydrophobicContact CE1-CG2 4.27Å; F204-I231 HydrophobicContact CE2-CG2 3.5Å; F204-I231 HydrophobicContact CZ-CD1 4.13Å; F204-I231 HydrophobicContact CZ-CG1 4.26Å; F204-I231 HydrophobicContact CZ-CG2 3.46Å; F204-I231 VanDerWaalsContact CZ-CG2 3.46Å; N212-I231 WeakPolarHBondContact OD1-CA 3.43Å; N212-I231 WeakPolarHBondContact OD1-CG1 3.34Å; I231-D233 PolarHBondContact O-N 3.47Å
232N63.5Low75.2Confident90 Ų9066.2 Ų66.248%0.48138%0.381SS..SBendtrans60.927.7-176.9-161.975.5000113.4P202 G203 D215P202-N232 WeakPolarHBondContact CA-OD1 3.42Å; P202-N232 HydrophobicContact CB-CB 4.47Å; P202-N232 WeakPolarHBondContact CB-OD1 3.47Å; G203-N232 PolarHBondContact N-OD1 2.77Å; D215-N232 VanDerWaalsContact OD2-CA 3.28Å; D215-N232 WeakPolarHBondContact OD2-CA 3.31Å; D215-N232 PolarHBondContact OD2-N 3.21Å
233D66.2Low74.7Confident70 Ų7062.4 Ų62.437%0.37436%0.363SS..  trans-165166.4-173.6-161.79.4000110D215 L230 I231D215-D233 PolarHBondContact OD2-N 3Å; L230-D233 CarbonylContact C-O 3.5Å; L230-D233 WeakPolarHBondContact CA-O 3.41Å; L230-D233 HydrophobicContact CB-CB 4.21Å; L230-D233 WeakPolarHBondContact CB-O 3.47Å; L230-D233 PolarHBondContact N-O 2.04Å; I231-D233 PolarHBondContact O-N 3.47Å
234Y79.4Confident74.6Confident45 Ų4559.8 Ų59.818%0.17636%0.357CS..EExtended strand (participates in β ladder)trans-149.2151.7176.759.4-88000111.3D215 P220 V228 F245 N246D215-Y234 HydrophobicContact CB-CD1 4.11Å; P220-Y234 HydrophobicContact CB-CD2 4.04Å; P220-Y234 HydrophobicContact CB-CE1 4.08Å; P220-Y234 HydrophobicContact CB-CE2 3.38Å; P220-Y234 HydrophobicContact CG-CD1 4.16Å; P220-Y234 HydrophobicContact CG-CD2 3.43Å; P220-Y234 VanDerWaalsContact CG-CD2 3.43Å; P220-Y234 HydrophobicContact CG-CE1 4.08Å; P220-Y234 HydrophobicContact CG-CE2 3.34Å; P220-Y234 HydrophobicContact CG-CG 3.86Å; V228-Y234 WeakPolarHBondContact O-CA 3.25Å; Y234-F245 HydrophobicContact CE1-CE1 4.36Å; Y234-F245 HydrophobicContact CE2-CD1 4.37Å; Y234-F245 AromaticContact CE2-CE1 3.83Å; Y234-F245 HydrophobicContact CE2-CE1 3.83Å; Y234-F245 AromaticContact CZ-CE1 3.71Å; Y234-N246 VanDerWaalsContact CE2-OD1 3.23Å; Y234-N246 WeakPolarHBondContact CE2-OD1 3.4Å; Y234-N246 PolarHBondContact OH-OD1 3.37Å; Y234-N246 VanDerWaalsContact OH-OD1 3.09Å
235I78.5Confident74.7Confident79 Ų7962.2 Ų62.241%0.40535%0.35SS..EExtended strand (participates in β ladder)trans-114.7127.3174.1-73.9176.8000110.1V228 L230V228-I235 PolarHBondContact N-O 3.42Å; V228-I235 PolarHBondContact O-N 3.13Å; L230-I235 HydrophobicContact CD1-CD1 3.72Å; L230-I235 HydrophobicContact CD1-CG1 3.73Å
236C82.9Confident74.8Confident14 Ų1463.5 Ų63.510%0.09535%0.354CS..EExtended strand (participates in β ladder)trans-92.7118.3171.2-64.50000111.4C221 C238 F245 C247C221-C236 WeakPolarHBondContact CA-SG 3Å; C221-C236 HydrophobicContact CB-CB 3.74Å; C221-C236 WeakPolarHBondContact CB-SG 3.38Å; C221-C236 WeakPolarHBondContact SG-CA 3.37Å; C221-C236 WeakPolarHBondContact SG-CB 3.37Å; C221-C236 CovalentContact SG-SG 2.03Å; C221-C236 PolarHBondContact SG-SG 3.36Å; C236-C238 PolarHBondContact O-N 3.19Å; C236-F245 WeakPolarHBondContact CB-O 3.4Å; C236-C247 VanDerWaalsContact CB-SG 3.6Å
237H80.7Confident74.5Confident114 Ų11459.8 Ų59.853%0.52833%0.327SS..EExtended strand (participates in β ladder)trans-85105.2167.9-69.8-45.9000110.1G225 S226G225-H237 CarbonylContact C-O 3.55Å; G225-H237 VanDerWaalsContact CA-O 3.29Å; G225-H237 WeakPolarHBondContact CA-O 3.05Å; S226-H237 PolarHBondContact N-O 3.36Å; S226-H237 PolarHBondContact O-N 3.38Å
238C80.3Confident74.1Confident44 Ų4461.9 Ų61.930%0.29733%0.333SS..PPolyproline II helixtrans-79.3143-174.8-53.40000113.3C236 F242 C247C236-C238 PolarHBondContact O-N 3.19Å; C238-F242 HydrophobicContact CB-CB 4.32Å; C238-F242 VanDerWaalsContact CB-O 3.28Å; C238-F242 WeakPolarHBondContact CB-O 3.41Å; C238-C247 WeakPolarHBondContact CA-SG 2.99Å; C238-C247 HydrophobicContact CB-CB 3.71Å; C238-C247 WeakPolarHBondContact CB-SG 3.5Å; C238-C247 WeakPolarHBondContact SG-CA 3.39Å; C238-C247 WeakPolarHBondContact SG-CB 3.43Å; C238-C247 CovalentContact SG-SG 2.04Å; C238-C247 PolarHBondContact SG-SG 2.03Å
239P75.1Confident73.7Confident48 Ų4863 Ų6331%0.31234%0.336SS..PPolyproline II helixtrans-65.9156.3168.6-16.332.1000111.1G241 F242P239-G241 PolarHBondContact O-N 3.49Å; P239-F242 HydrophobicContact CB-CD2 4.4Å; P239-F242 PolarHBondContact O-N 2.81Å
240L73.2Confident73.4Confident164 Ų16462.8 Ų62.886%0.85934%0.335SS*.THydrogen-bonded Turntrans-54132.7176.3-64.2170.7000111.1
241G64.6Low73Confident13 Ų1364.6 Ų64.613%0.13434%0.341CS..THydrogen-bonded Turntrans95.1-14.2-173.700000114.6P239 N250 H251P239-G241 PolarHBondContact O-N 3.49Å; G241-N250 PolarHBondContact O-OD1 2.03Å; G241-H251 PolarHBondContact O-N 3.23Å
242F71Confident72.7Confident40 Ų4063.2 Ų63.218%0.17534%0.335CS..EExtended strand (participates in β ladder)trans-114.2143.4178-63-81.9000112.6N223 C238 P239 C247 I249 N250 V269N223-F242 HydrophobicContact CB-CD1 3.97Å; N223-F242 HydrophobicContact CB-CD2 4.3Å; N223-F242 HydrophobicContact CB-CE1 3.94Å; N223-F242 HydrophobicContact CB-CE2 4.25Å; N223-F242 HydrophobicContact CB-CG 4.15Å; N223-F242 HydrophobicContact CB-CZ 4.08Å; C238-F242 HydrophobicContact CB-CB 4.32Å; C238-F242 VanDerWaalsContact CB-O 3.28Å; C238-F242 WeakPolarHBondContact CB-O 3.41Å; P239-F242 HydrophobicContact CB-CD2 4.4Å; P239-F242 PolarHBondContact O-N 2.81Å; F242-C247 HydrophobicContact CB-CB 4.43Å; F242-I249 CarbonylContact C-O 3.49Å; F242-I249 VanDerWaalsContact CA-O 3.29Å; F242-I249 WeakPolarHBondContact CA-O 3Å; F242-N250 HydrophobicContact CE1-CB 4.38Å; F242-V269 HydrophobicContact CD2-CG1 4.42Å; F242-V269 HydrophobicContact CE2-CG1 3.41Å; F242-V269 VanDerWaalsContact CE2-CG1 3.41Å; F242-V269 HydrophobicContact CZ-CB 4.46Å; F242-V269 HydrophobicContact CZ-CG1 3.46Å; F242-V269 VanDerWaalsContact CZ-CG1 3.46Å; F242-V269 HydrophobicContact CZ-CG2 4.11Å
243G68.8Low72.9Confident9 Ų960.9 Ų60.99%0.09332%0.321CS..EExtended strand (participates in β ladder)trans-141.8-166.117500000111.5C247 E248 I249G243-C247 CarbonylContact O-C 3.24Å; G243-C247 VanDerWaalsContact O-C 3.28Å; G243-C247 VanDerWaalsContact O-CA 3.25Å; G243-C247 WeakPolarHBondContact O-CA 3.04Å; G243-E248 PolarHBondContact O-N 2.88Å; G243-I249 PolarHBondContact N-O 3.14Å; G243-I249 WeakPolarHBondContact O-CB 3.43Å; G243-I249 PolarHBondContact O-N 3.06Å
244G70.2Confident73Confident35 Ų3558.9 Ų58.936%0.36131%0.312SS..SBendtrans87.4167.9-168.900000112.5N246 C247 E248G244-N246 VanDerWaalsContact C-N 3.26Å; G244-N246 PolarHBondContact O-N 2.84Å; G244-C247 PolarHBondContact O-N 3.42Å; G244-E248 WeakPolarHBondContact CA-OE1 3.43Å
245F76.6Confident72.2Confident117 Ų11762 Ų6251%0.51334%0.336SS..THydrogen-bonded Turntrans-66.3-31.9-173.1-175-103.9000111.9Y234 C236 E248Y234-F245 HydrophobicContact CE1-CE1 4.36Å; Y234-F245 HydrophobicContact CE2-CD1 4.37Å; Y234-F245 AromaticContact CE2-CE1 3.83Å; Y234-F245 HydrophobicContact CE2-CE1 3.83Å; Y234-F245 AromaticContact CZ-CE1 3.71Å; C236-F245 WeakPolarHBondContact CB-O 3.4Å; F245-E248 PolarHBondContact N-OE1 3.32Å; F245-E248 PolarHBondContact N-OE2 3.31Å
246N79.9Confident71.3Confident41 Ų4165.1 Ų65.122%0.21935%0.348CS..THydrogen-bonded Turntrans-113.715.7-178-67.3-18.1000112.7L222 Y234 G244 E248L222-N246 WeakPolarHBondContact CB-O 3.47Å; L222-N246 PolarHBondContact N-O 2.88Å; Y234-N246 VanDerWaalsContact CE2-OD1 3.23Å; Y234-N246 WeakPolarHBondContact CE2-OD1 3.4Å; Y234-N246 PolarHBondContact OH-OD1 3.37Å; Y234-N246 VanDerWaalsContact OH-OD1 3.09Å; G244-N246 VanDerWaalsContact C-N 3.26Å; G244-N246 PolarHBondContact O-N 2.84Å; N246-E248 VanDerWaalsContact CA-OE2 3.22Å; N246-E248 WeakPolarHBondContact CA-OE2 3.47Å; N246-E248 WeakPolarHBondContact CB-OE2 3.36Å; N246-E248 PolarHBondContact N-OE2 2.86Å; N246-E248 PolarHBondContact O-N 2.99Å
247C78.3Confident70.1Confident0 Ų067.2 Ų67.20%037%0.372CS..SBendtrans60.527.6-173.3-45.80000114.1N223 C236 C238 F242 G243 G244N223-C247 PolarHBondContact ND2-O 2.73Å; C236-C247 VanDerWaalsContact CB-SG 3.6Å; C238-C247 WeakPolarHBondContact CA-SG 2.99Å; C238-C247 HydrophobicContact CB-CB 3.71Å; C238-C247 WeakPolarHBondContact CB-SG 3.5Å; C238-C247 WeakPolarHBondContact SG-CA 3.39Å; C238-C247 WeakPolarHBondContact SG-CB 3.43Å; C238-C247 CovalentContact SG-SG 2.04Å; C238-C247 PolarHBondContact SG-SG 2.03Å; F242-C247 HydrophobicContact CB-CB 4.43Å; G243-C247 CarbonylContact O-C 3.24Å; G243-C247 VanDerWaalsContact O-C 3.28Å; G243-C247 VanDerWaalsContact O-CA 3.25Å; G243-C247 WeakPolarHBondContact O-CA 3.04Å; G244-C247 PolarHBondContact O-N 3.42Å
248E74.9Confident69.5Low87 Ų8767 Ų6741%0.40737%0.367SS..  trans-80.8-20.9-176.474.5-74.1-179.100114L222 G243 G244 F245 N246L222-E248 HydrophobicContact CD1-CB 4.05Å; G243-E248 PolarHBondContact O-N 2.88Å; G244-E248 WeakPolarHBondContact CA-OE1 3.43Å; F245-E248 PolarHBondContact N-OE1 3.32Å; F245-E248 PolarHBondContact N-OE2 3.31Å; N246-E248 VanDerWaalsContact CA-OE2 3.22Å; N246-E248 WeakPolarHBondContact CA-OE2 3.47Å; N246-E248 WeakPolarHBondContact CB-OE2 3.36Å; N246-E248 PolarHBondContact N-OE2 2.86Å; N246-E248 PolarHBondContact O-N 2.99Å
249I71.9Confident69Low87 Ų8765.9 Ų65.945%0.44636%0.36SS..EExtended strand (participates in β ladder)trans-94.1120.9-175.5-52.7178.8000108.9F242 G243F242-I249 CarbonylContact C-O 3.49Å; F242-I249 VanDerWaalsContact CA-O 3.29Å; F242-I249 WeakPolarHBondContact CA-O 3Å; G243-I249 PolarHBondContact N-O 3.14Å; G243-I249 WeakPolarHBondContact O-CB 3.43Å; G243-I249 PolarHBondContact O-N 3.06Å
250N64.4Low68.7Low46 Ų4665.2 Ų65.225%0.24636%0.359CS..EExtended strand (participates in β ladder)trans-74.5128.8160.6-163.762.1000107.8G241 F242 D252 D267G241-N250 PolarHBondContact O-OD1 2.03Å; F242-N250 HydrophobicContact CE1-CB 4.38Å; N250-D252 PolarHBondContact O-N 3.02Å; N250-D267 PolarHBondContact ND2-OD2 2.92Å
251H63.3Low68.3Low107 Ų10761.7 Ų61.750%0.49534%0.341SS..  trans-71.4110.8174.1-93.2-73.5000109.4G241 E253G241-H251 PolarHBondContact O-N 3.23Å; H251-E253 PolarHBondContact O-N 2.7Å
252D63.4Low68.4Low77 Ų7769.1 Ų69.141%0.41238%0.377SS..  trans-69.4100.4175-176.5-21.7000109.6N250 C254 V255 D267N250-D252 PolarHBondContact O-N 3.02Å; D252-C254 PolarHBondContact O-N 2.96Å; D252-C254 WeakPolarHBondContact OD1-CA 3Å; D252-C254 WeakPolarHBondContact OD1-CB 3.41Å; D252-C254 PolarHBondContact OD1-N 2.86Å; D252-V255 HydrophobicContact CB-CG2 4.02Å; D252-D267 WeakPolarHBondContact CA-OD1 3.15Å
253E68.4Low68.3Low42 Ų4268 Ų6820%0.19637%0.374CS..G310 helixtrans-70.7-18.4-178.9-86.7106.6-150.400112.3H251 V255 Y258 D267 A270 D271H251-E253 PolarHBondContact O-N 2.7Å; E253-V255 VanDerWaalsContact C-N 3.29Å; E253-V255 PolarHBondContact O-N 3.36Å; E253-Y258 HydrophobicContact CB-CE2 4.46Å; E253-Y258 WeakPolarHBondContact O-CD2 3.48Å; E253-Y258 VanDerWaalsContact O-CE2 3.24Å; E253-Y258 WeakPolarHBondContact O-CE2 3.36Å; E253-D267 PolarHBondContact N-OD1 2.89Å; E253-D267 VanDerWaalsContact N-OD1 3.14Å; E253-A270 WeakPolarHBondContact OE2-CA 3.49Å; E253-D271 PolarHBondContact OE2-N 2.03Å
254C67.8Low68.7Low28 Ų2872 Ų7219%0.18940%0.397CS..G310 helixtrans-70.2-21.5-179.4-68.10000113.9D252 H256 G257 C265 I266D252-C254 PolarHBondContact O-N 2.96Å; D252-C254 WeakPolarHBondContact OD1-CA 3Å; D252-C254 WeakPolarHBondContact OD1-CB 3.41Å; D252-C254 PolarHBondContact OD1-N 2.86Å; C254-H256 PolarHBondContact O-N 3.39Å; C254-G257 PolarHBondContact O-N 2.84Å; C254-C265 WeakPolarHBondContact CA-SG 2.97Å; C254-C265 HydrophobicContact CB-CB 3.6Å; C254-C265 WeakPolarHBondContact CB-SG 3.39Å; C254-C265 VanDerWaalsContact SG-C 3.57Å; C254-C265 WeakPolarHBondContact SG-CB 3.48Å; C254-C265 CovalentContact SG-SG 2.03Å; C254-C265 PolarHBondContact SG-SG 2.73Å; C254-I266 VanDerWaalsContact SG-C 3.55Å
255V62.2Low69Low110 Ų11072 Ų7267%0.66739%0.391SS*.G310 helixtrans-63.6-25.7-179.5-1770000112.6D252 E253 G257D252-V255 HydrophobicContact CB-CG2 4.02Å; E253-V255 VanDerWaalsContact C-N 3.29Å; E253-V255 PolarHBondContact O-N 3.36Å; V255-G257 PolarHBondContact O-N 3.32Å
256H58.6Low68.8Low144 Ų14470 Ų7067%0.66739%0.385SS*.G310 helixtrans-89.47.9-177.7-70.394000114.7C254 Y258C254-H256 PolarHBondContact O-N 3.39Å; H256-Y258 HydrophobicContact CB-CD2 4.38Å; H256-Y258 HydrophobicContact CB-CE2 3.7Å
257G59.3Low68.3Low58 Ų5870.5 Ų70.560%0.59839%0.388SS*.  trans7829.216600000116.1C254 V255 C259C254-G257 PolarHBondContact O-N 2.84Å; V255-G257 PolarHBondContact O-N 3.32Å; G257-C259 PolarHBondContact O-N 2.83Å
258Y68.1Low67.7Low109 Ų10974 Ų7443%0.42741%0.406SS..  trans-69.1-11.9-177-60-61.3000115.6E253 H256 Y272 N284E253-Y258 HydrophobicContact CB-CE2 4.46Å; E253-Y258 WeakPolarHBondContact O-CD2 3.48Å; E253-Y258 VanDerWaalsContact O-CE2 3.24Å; E253-Y258 WeakPolarHBondContact O-CE2 3.36Å; H256-Y258 HydrophobicContact CB-CD2 4.38Å; H256-Y258 HydrophobicContact CB-CE2 3.7Å; Y258-Y272 HydrophobicContact CD2-CD1 4.34Å; Y258-Y272 HydrophobicContact CD2-CE1 4.22Å; Y258-Y272 HydrophobicContact CG-CE1 4.17Å; Y258-N284 VanDerWaalsContact O-CB 3.26Å; Y258-N284 WeakPolarHBondContact O-CB 3.41Å
259C69.1Low67.2Low22 Ų2274.2 Ų74.215%0.14941%0.413CS..SBendtrans-101.2120.4178-60.70000111.6G257 S263 C265 C274G257-C259 PolarHBondContact O-N 2.83Å; C259-S263 WeakPolarHBondContact CB-OG 3.43Å; C259-C265 HydrophobicContact CB-CB 4.23Å; C259-C265 WeakPolarHBondContact SG-CB 3.32Å; C259-C265 PolarHBondContact SG-SG 2.95Å; C259-C274 WeakPolarHBondContact CA-SG 3.05Å; C259-C274 HydrophobicContact CB-CB 3.8Å; C259-C274 WeakPolarHBondContact CB-SG 3.39Å; C259-C274 WeakPolarHBondContact SG-CB 3.2Å; C259-C274 CovalentContact SG-SG 2.03Å; C259-C274 PolarHBondContact SG-SG 3.39Å
260A68.2Low66.7Low34 Ų3472.6 Ų72.628%0.28141%0.413SS..  trans-88.1170.5-17600000113.4N262 S263 N284A260-N262 PolarHBondContact O-N 2.89Å; A260-S263 WeakPolarHBondContact O-CB 2.96Å; A260-S263 PolarHBondContact O-N 3.07Å; A260-S263 PolarHBondContact O-OG 2.8Å; A260-N284 WeakPolarHBondContact CB-O 3.05Å; A260-N284 PolarHBondContact N-O 3.32Å; A260-N284 VanDerWaalsContact N-O 3.08Å
261N64.3Low66.7Low90 Ų9073.8 Ų73.848%0.48142%0.419SS..THydrogen-bonded Turntrans59.138.1171.3-58.7-44000115.4S263 C285N261-S263 PolarHBondContact O-N 3.47Å; N261-C285 PolarHBondContact ND2-O 2.82Å
262N66.8Low67.2Low169 Ų16971.2 Ų71.290%0.90441%0.405SS*.THydrogen-bonded Turntrans52.833-175.6-694.7000113.6A260A260-N262 PolarHBondContact O-N 2.89Å
263S69.2Low67.8Low16 Ų1673 Ų7311%0.11241%0.411CS..PPolyproline II helixtrans-75.9149.9172.651.10000111.6C259 A260 N261 I275C259-S263 WeakPolarHBondContact CB-OG 3.43Å; A260-S263 WeakPolarHBondContact O-CB 2.96Å; A260-S263 PolarHBondContact O-N 3.07Å; A260-S263 PolarHBondContact O-OG 2.8Å; N261-S263 PolarHBondContact O-N 3.47Å; S263-I275 VanDerWaalsContact CB-O 3.26Å; S263-I275 WeakPolarHBondContact CB-O 3.49Å
264T77.9Confident68.3Low94 Ų9471.7 Ų71.758%0.57741%0.406SS*.EExtended strand (participates in β ladder)trans-80.9123.9179.6-43.80000109.7I275T264-I275 PolarHBondContact O-N 3.42Å
265C76.1Confident68.6Low34 Ų3474.9 Ų74.923%0.2342%0.42CS..EExtended strand (participates in β ladder)trans-89.3143174.3-169.20000110.8C254 C259C254-C265 WeakPolarHBondContact CA-SG 2.97Å; C254-C265 HydrophobicContact CB-CB 3.6Å; C254-C265 WeakPolarHBondContact CB-SG 3.39Å; C254-C265 VanDerWaalsContact SG-C 3.57Å; C254-C265 WeakPolarHBondContact SG-CB 3.48Å; C254-C265 CovalentContact SG-SG 2.03Å; C254-C265 PolarHBondContact SG-SG 2.73Å; C259-C265 HydrophobicContact CB-CB 4.23Å; C259-C265 WeakPolarHBondContact SG-CB 3.32Å; C259-C265 PolarHBondContact SG-SG 2.95Å
266I73.3Confident69.1Low76 Ų7671.8 Ų71.839%0.3940%0.403SS..EExtended strand (participates in β ladder)trans-124.6123.8171.2-59.6179.4000108C254 E273 I275C254-I266 VanDerWaalsContact SG-C 3.55Å; I266-E273 PolarHBondContact N-O 2.96Å; I266-E273 PolarHBondContact O-N 2.9Å; I266-I275 HydrophobicContact CD1-CD1 3.76Å; I266-I275 HydrophobicContact CD1-CG1 4.35Å
267D69Low69.4Low50 Ų5067.7 Ų67.727%0.26739%0.389SS..EExtended strand (participates in β ladder)trans-72.7137177.1-173.753.6000111.3N250 D252 E253N250-D267 PolarHBondContact ND2-OD2 2.92Å; D252-D267 WeakPolarHBondContact CA-OD1 3.15Å; E253-D267 PolarHBondContact N-OD1 2.89Å; E253-D267 VanDerWaalsContact N-OD1 3.14Å
268L65.7Low69.7Low74 Ų7470.3 Ų70.339%0.38740%0.399SS..EExtended strand (participates in β ladder)trans-134.3162.2173.2-55.4169.4000108.3A270 D271 E273L268-A270 PolarHBondContact O-N 3.35Å; L268-D271 CarbonylContact C-O 3.46Å; L268-D271 WeakPolarHBondContact CA-O 3.01Å; L268-D271 HydrophobicContact CB-CB 4.46Å; L268-D271 VanDerWaalsContact CB-O 3.26Å; L268-D271 WeakPolarHBondContact CB-O 3.11Å; L268-D271 PolarHBondContact N-O 3.12Å; L268-D271 PolarHBondContact O-N 3.44Å; L268-E273 HydrophobicContact CD1-CB 4.32Å
269V65.2Low69.4Low91 Ų9167 Ų6755%0.55240%0.397SS*.THydrogen-bonded Turntrans-66.4106.5-179.11790000110.4F242 D271F242-V269 HydrophobicContact CD2-CG1 4.42Å; F242-V269 HydrophobicContact CE2-CG1 3.41Å; F242-V269 VanDerWaalsContact CE2-CG1 3.41Å; F242-V269 HydrophobicContact CZ-CB 4.46Å; F242-V269 HydrophobicContact CZ-CG1 3.46Å; F242-V269 VanDerWaalsContact CZ-CG1 3.46Å; F242-V269 HydrophobicContact CZ-CG2 4.11Å; V269-D271 VanDerWaalsContact C-N 3.27Å; V269-D271 PolarHBondContact O-N 2.88Å
270A60.3Low69.2Low53 Ų5370 Ų7044%0.43841%0.408SS..THydrogen-bonded Turntrans59.927.3-175.800000115E253 L268E253-A270 WeakPolarHBondContact OE2-CA 3.49Å; L268-A270 PolarHBondContact O-N 3.35Å
271D64.6Low69.2Low71 Ų7169.1 Ų69.138%0.3840%0.403SS..EExtended strand (participates in β ladder)trans-156.5167.8171.9-157.710.3000111.4E253 L268 V269 K283E253-D271 PolarHBondContact OE2-N 2.03Å; L268-D271 CarbonylContact C-O 3.46Å; L268-D271 WeakPolarHBondContact CA-O 3.01Å; L268-D271 HydrophobicContact CB-CB 4.46Å; L268-D271 VanDerWaalsContact CB-O 3.26Å; L268-D271 WeakPolarHBondContact CB-O 3.11Å; L268-D271 PolarHBondContact N-O 3.12Å; L268-D271 PolarHBondContact O-N 3.44Å; V269-D271 VanDerWaalsContact C-N 3.27Å; V269-D271 PolarHBondContact O-N 2.88Å; D271-K283 IonicContact OD1-NZ 2.92Å; D271-K283 PolarHBondContact OD1-NZ 2.03Å; D271-K283 IonicContact OD2-NZ 3.62Å; D271-K283 PolarHBondContact OD2-NZ 2.04Å
272Y74.1Confident69.2Low53 Ų5366.7 Ų66.721%0.20840%0.399CS..EExtended strand (participates in β ladder)trans-138.7150.3177.266.9-85.6000112.9Y258 K283Y258-Y272 HydrophobicContact CD2-CD1 4.34Å; Y258-Y272 HydrophobicContact CD2-CE1 4.22Å; Y258-Y272 HydrophobicContact CG-CE1 4.17Å; Y272-K283 WeakPolarHBondContact O-CE 3.4Å
273E76.3Confident69.3Low116 Ų11664 Ų6454%0.54238%0.38SS..EExtended strand (participates in β ladder)trans-122.6127.1176-172.7170.2-165.600111.6I266 L268I266-E273 PolarHBondContact N-O 2.96Å; I266-E273 PolarHBondContact O-N 2.9Å; L268-E273 HydrophobicContact CD1-CB 4.32Å
274C77.3Confident69.3Low13 Ų1366.4 Ų66.49%0.08839%0.391CS..EExtended strand (participates in β ladder)trans-103.8125.9176.7-530000111.1C259 C276 K283 C285C259-C274 WeakPolarHBondContact CA-SG 3.05Å; C259-C274 HydrophobicContact CB-CB 3.8Å; C259-C274 WeakPolarHBondContact CB-SG 3.39Å; C259-C274 WeakPolarHBondContact SG-CB 3.2Å; C259-C274 CovalentContact SG-SG 2.03Å; C259-C274 PolarHBondContact SG-SG 3.39Å; C274-C276 PolarHBondContact O-N 3.21Å; C274-K283 WeakPolarHBondContact CB-O 3.06Å; C274-K283 PolarHBondContact SG-O 3.45Å; C274-C285 VanDerWaalsContact CB-SG 3.6Å
275I75.6Confident68.9Low95 Ų9561.9 Ų61.949%0.48736%0.363SS..EExtended strand (participates in β ladder)trans-86.3108.3174.6-59.7-179.6000109.9S263 T264 I266S263-I275 VanDerWaalsContact CB-O 3.26Å; S263-I275 WeakPolarHBondContact CB-O 3.49Å; T264-I275 PolarHBondContact O-N 3.42Å; I266-I275 HydrophobicContact CD1-CD1 3.76Å; I266-I275 HydrophobicContact CD1-CG1 4.35Å
276C73Confident68.5Low45 Ų4563.3 Ų63.330%0.30437%0.374SS..PPolyproline II helixtrans-81.6134.6-173.4-53.50000114.1C274 G282 C285C274-C276 PolarHBondContact O-N 3.21Å; C276-G282 PolarHBondContact SG-O 2.92Å; C276-C285 WeakPolarHBondContact CA-SG 3.43Å; C276-C285 HydrophobicContact CB-CB 3.7Å; C276-C285 WeakPolarHBondContact CB-SG 3.47Å; C276-C285 PolarHBondContact N-SG 2.77Å; C276-C285 WeakPolarHBondContact SG-CA 3.26Å; C276-C285 WeakPolarHBondContact SG-CB 3.43Å; C276-C285 CovalentContact SG-SG 2.04Å; C276-C285 PolarHBondContact SG-SG 3.46Å
277P65.1Low68Low58 Ų5864.5 Ų64.538%0.37738%0.38SS..PPolyproline II helixtrans-63.3153.3170.2-22.633.6000113.5G279 F280P277-G279 PolarHBondContact O-N 3.04Å; P277-F280 PolarHBondContact O-N 2.89Å
278S63.6Low67.3Low113 Ų11365.9 Ų65.979%0.7939%0.393SS*.THydrogen-bonded Turntrans-52132.1178.5-56.70000112.7
279G62.5Low66.7Low39 Ų3968.8 Ų68.840%0.40241%0.409SS..THydrogen-bonded Turntrans90.7-3.9-175.200000114.9P277 S288 L289P277-G279 PolarHBondContact O-N 3.04Å; G279-S288 WeakPolarHBondContact O-CA 3.07Å; G279-L289 PolarHBondContact O-N 3.47Å
280F64.6Low65.9Low85 Ų8570.5 Ų70.537%0.37342%0.424SS..EExtended strand (participates in β ladder)trans-124.1158.7176.9-63.3-92.4000113.9P277 I287P277-F280 PolarHBondContact O-N 2.89Å; F280-I287 CarbonylContact C-O 3.54Å; F280-I287 WeakPolarHBondContact CA-O 3.22Å
281G68.1Low65.4Low17 Ų1771.4 Ų71.418%0.17543%0.432CS..EExtended strand (participates in β ladder)trans-163-179.1179.300000115.5C285 S286 I287G281-C285 CarbonylContact O-C 3.55Å; G281-S286 PolarHBondContact O-N 3.01Å; G281-I287 PolarHBondContact N-O 2.98Å; G281-I287 VanDerWaalsContact O-CB 3.32Å; G281-I287 WeakPolarHBondContact O-CB 3.48Å; G281-I287 WeakPolarHBondContact O-CG1 3.34Å; G281-I287 PolarHBondContact O-N 3.13Å
282G65.8Low64.9Low39 Ų3972.9 Ų72.940%0.40245%0.447SS..SBendtrans94.1160.8-170.700000112.5C276 N284 C285C276-G282 PolarHBondContact SG-O 2.92Å; G282-N284 PolarHBondContact O-N 3.05Å; G282-C285 PolarHBondContact O-N 3.37Å
283K67.6Low63.8Low113 Ų11376.7 Ų76.749%0.49148%0.476SS..THydrogen-bonded Turntrans-58.4-23.5-172.3-175.7166.4178.3169.70114.2D271 Y272 C274D271-K283 IonicContact OD1-NZ 2.92Å; D271-K283 PolarHBondContact OD1-NZ 2.03Å; D271-K283 IonicContact OD2-NZ 3.62Å; D271-K283 PolarHBondContact OD2-NZ 2.04Å; Y272-K283 WeakPolarHBondContact O-CE 3.4Å; C274-K283 WeakPolarHBondContact CB-O 3.06Å; C274-K283 PolarHBondContact SG-O 3.45Å
284N70.2Confident62.7Low65 Ų6577.9 Ų77.935%0.34849%0.491SS..THydrogen-bonded Turntrans-115.715.5175.271-7000114Y258 A260 G282 S286Y258-N284 VanDerWaalsContact O-CB 3.26Å; Y258-N284 WeakPolarHBondContact O-CB 3.41Å; A260-N284 WeakPolarHBondContact CB-O 3.05Å; A260-N284 PolarHBondContact N-O 3.32Å; A260-N284 VanDerWaalsContact N-O 3.08Å; G282-N284 PolarHBondContact O-N 3.05Å; N284-S286 VanDerWaalsContact C-N 3.35Å; N284-S286 PolarHBondContact ND2-OG 2.84Å; N284-S286 PolarHBondContact O-N 3.03Å; N284-S286 WeakPolarHBondContact OD1-CB 3.5Å; N284-S286 PolarHBondContact OD1-N 2.8Å; N284-S286 PolarHBondContact OD1-OG 2.92Å
285C68.4Low61.3Low0 Ų083 Ų830%052%0.517CS..SBendtrans60.130.3176.1-50.60000116.9N261 C274 C276 G281 G282N261-C285 PolarHBondContact ND2-O 2.82Å; C274-C285 VanDerWaalsContact CB-SG 3.6Å; C276-C285 WeakPolarHBondContact CA-SG 3.43Å; C276-C285 HydrophobicContact CB-CB 3.7Å; C276-C285 WeakPolarHBondContact CB-SG 3.47Å; C276-C285 PolarHBondContact N-SG 2.77Å; C276-C285 WeakPolarHBondContact SG-CA 3.26Å; C276-C285 WeakPolarHBondContact SG-CB 3.43Å; C276-C285 CovalentContact SG-SG 2.04Å; C276-C285 PolarHBondContact SG-SG 3.46Å; G281-C285 CarbonylContact O-C 3.55Å; G282-C285 PolarHBondContact O-N 3.37Å
286S67.9Low60.2Low64 Ų6484.8 Ų84.845%0.44854%0.535SS..  trans-90.7-11.4-175.4-59.10000116.2G281 N284G281-S286 PolarHBondContact O-N 3.01Å; N284-S286 VanDerWaalsContact C-N 3.35Å; N284-S286 PolarHBondContact ND2-OG 2.84Å; N284-S286 PolarHBondContact O-N 3.03Å; N284-S286 WeakPolarHBondContact OD1-CB 3.5Å; N284-S286 PolarHBondContact OD1-N 2.8Å; N284-S286 PolarHBondContact OD1-OG 2.92Å
287I63.1Low59.4Low101 Ų10189.8 Ų89.852%0.51856%0.558SS.*EExtended strand (participates in β ladder)trans-98.8134.6-171.2-51.3171.1000109.9F280 G281F280-I287 CarbonylContact C-O 3.54Å; F280-I287 WeakPolarHBondContact CA-O 3.22Å; G281-I287 PolarHBondContact N-O 2.98Å; G281-I287 VanDerWaalsContact O-CB 3.32Å; G281-I287 WeakPolarHBondContact O-CB 3.48Å; G281-I287 WeakPolarHBondContact O-CG1 3.34Å; G281-I287 PolarHBondContact O-N 3.13Å
288S54.8Low59.3Low79 Ų7992.4 Ų92.455%0.55257%0.568SS**EExtended strand (participates in β ladder)trans-111.8146.6-179.8-171.70000113.6G279G279-S288 WeakPolarHBondContact O-CA 3.07Å
289L52.1Low59.2Low135 Ų13588.3 Ų88.371%0.70754%0.54SS*.  trans-131.7138.9-175.4-71.9159.1000111.8G279G279-L289 PolarHBondContact O-N 3.47Å
290S48.9Very low59.1Low126 Ų12694.7 Ų94.788%0.88155%0.552SS**  trans-144.8159.2-174.968.90000115.4
291A49.5Very low58.7Low73 Ų7396.2 Ų96.260%0.60356%0.564SS**  trans-138.786.5-168.600000114.7L307A291-L307 WeakPolarHBondContact O-CD1 3.02Å
292C54.1Low58.4Low102 Ų10298.6 Ų98.669%0.68959%0.588SS**  trans-137.438.6176-85.80000113.4
293T51.8Low58.4Low132 Ų13297.6 Ų97.681%0.8158%0.578SS**  trans-124.317.3-159.749.30000117.7
294T52.6Low58.3Low141 Ų14196.7 Ų96.787%0.86558%0.582SS**SBendtrans-127.6-15.7-168.947.20000120.9
295D48.5Very low58Low120 Ų12096.7 Ų96.764%0.64259%0.586SS**  trans-152.5126.2175.3-159.9-33.1000114.8L297D295-L297 PolarHBondContact OD1-N 3.28Å
296P51.9Low57.7Low133 Ų133100.7 Ų100.786%0.86460%0.604SS**SBendtrans-835.5-178.5-12.130000118.2
297L56.3Low57.1Low150 Ų150101.5 Ų101.579%0.78560%0.603SS**  trans-119.915-167.2-88.7167000117.4D295D295-L297 PolarHBondContact OD1-N 3.28Å
298L62.3Low56.4Low113 Ų11398.7 Ų98.759%0.59259%0.592SS**SBendtrans-81-32.3-166.2-165.758000116.4V313L298-V313 HydrophobicContact CD2-CG1 3.88Å
299C61.5Low56.1Low28 Ų28106.3 Ų106.319%0.18961%0.61CS.*SBendtrans-101.1129.8175.9-57.90000111.2G303 C315C299-G303 WeakPolarHBondContact CB-O 3.33Å; C299-C315 VanDerWaalsContact CA-SG 3.55Å; C299-C315 HydrophobicContact CB-CB 3.92Å; C299-C315 WeakPolarHBondContact CB-SG 3.48Å; C299-C315 WeakPolarHBondContact SG-CB 3.28Å; C299-C315 CovalentContact SG-SG 2.04Å; C299-C315 PolarHBondContact SG-SG 2.83Å
300R60.6Low56Low173 Ų173104.6 Ų104.665%0.65361%0.606SS**  trans-93.3167.5-178.7-67.6-174.3175.7-164.10.4112.3G302 G303R300-G302 PolarHBondContact O-N 2.84Å; R300-G303 PolarHBondContact O-N 2.83Å
301N56.9Low56.1Low117 Ų117106.9 Ų106.963%0.62660%0.603SS**THydrogen-bonded Turntrans5520.3176.8-57.1-37.5000115.9C326N301-C326 PolarHBondContact ND2-O 3.21Å
302G61.8Low56.4Low67 Ų67109.8 Ų109.869%0.69160%0.603SS**THydrogen-bonded Turntrans89.222.2177.500000115.5R300R300-G302 PolarHBondContact O-N 2.84Å
303G65.7Low56.5Low18 Ų18108.7 Ų108.719%0.18659%0.593CS.*  trans-76.1159.6173.600000114.9C299 R300 I316C299-G303 WeakPolarHBondContact CB-O 3.33Å; R300-G303 PolarHBondContact O-N 2.83Å; G303-I316 CarbonylContact C-O 3.52Å; G303-I316 WeakPolarHBondContact CA-O 3.38Å
304T66.1Low56.9Low93 Ų93106.5 Ų106.557%0.57157%0.574SS**EExtended strand (participates in β ladder)trans-110.1136.4-174.5-43.20000111.6C315 I316T304-C315 CarbonylContact O-C 3.6Å; T304-C315 WeakPolarHBondContact O-CA 3.01Å; T304-I316 PolarHBondContact N-O 2.04Å; T304-I316 VanDerWaalsContact N-O 3.1Å; T304-I316 PolarHBondContact O-N 2.82Å
305C63.5Low57.5Low66 Ų66101 Ų10145%0.44654%0.541SS..EExtended strand (participates in β ladder)trans-93.4141-175.6-174.70000113.1V313 Q314C305-V313 VanDerWaalsContact SG-CG1 3.55Å; C305-Q314 WeakPolarHBondContact CA-O 3.22Å
306F62.1Low58.5Low83 Ų8399.9 Ų99.936%0.36453%0.534SS..EExtended strand (participates in β ladder)trans-152165.416972.2-71.7000111.8Q314 I316F306-Q314 HydrophobicContact CD1-CB 4.36Å; F306-Q314 HydrophobicContact CE1-CB 3.79Å; F306-Q314 HydrophobicContact CZ-CB 3.92Å; F306-Q314 PolarHBondContact N-O 3.36Å; F306-Q314 PolarHBondContact O-N 2.92Å; F306-I316 HydrophobicContact CD1-CD1 3.83Å; F306-I316 HydrophobicContact CD1-CG1 3.69Å; F306-I316 HydrophobicContact CE1-CD1 3.84Å; F306-I316 HydrophobicContact CE1-CG1 3.42Å; F306-I316 VanDerWaalsContact CE1-CG1 3.42Å; F306-I316 HydrophobicContact CZ-CG1 4.49Å
307L55.1Low59Low82 Ų8295.4 Ų95.443%0.42951%0.505SS..EExtended strand (participates in β ladder)trans-103.9144.1178.1-77164.2000110.9A291 V313A291-L307 WeakPolarHBondContact O-CD1 3.02Å; L307-V313 HydrophobicContact CD2-CG2 4.14Å
308S48.7Very low59.2Low41 Ų4190.8 Ų90.829%0.28748%0.484SS..  trans-113.4167.8177.6-170.50000111.8T310 E311S308-T310 PolarHBondContact O-N 2.84Å; S308-E311 PolarHBondContact O-N 3.41Å; S308-E311 VanDerWaalsContact O-N 3.13Å
309Y48.6Very low58.9Low239 Ų23993.9 Ų93.994%0.93750%0.501SS*.THydrogen-bonded Turntrans-6717.2-175.2-59.9-85.5000115.6
310T49.2Very low58.7Low99 Ų9995.3 Ų95.361%0.60752%0.52SS*.THydrogen-bonded Turntrans-12613.1174.559.40000113S308 E312S308-T310 PolarHBondContact O-N 2.84Å; T310-E312 PolarHBondContact O-N 3.29Å
311E52.4Low58.7Low175 Ų17593.5 Ų93.582%0.81851%0.514SS*.SBendtrans59.621.9-178.4-59.4-167170.300115.9S308S308-E311 PolarHBondContact O-N 3.41Å; S308-E311 VanDerWaalsContact O-N 3.13Å
312E54.5Low58.9Low133 Ų13390.7 Ų90.762%0.62150%0.503SS*.  trans-104.5149.5171.6-68.4-171.9146.300112.8T310T310-E312 PolarHBondContact O-N 3.29Å
313V55.7Low59Low79 Ų7989.3 Ų89.348%0.47949%0.489SS..EExtended strand (participates in β ladder)trans-86.4131.5-175.9-179.30000111.5L298 C305 L307L298-V313 HydrophobicContact CD2-CG1 3.88Å; C305-V313 VanDerWaalsContact SG-CG1 3.55Å; L307-V313 HydrophobicContact CD2-CG2 4.14Å
314Q61.1Low59Low87 Ų8791.8 Ų91.841%0.40752%0.515SS..EExtended strand (participates in β ladder)trans-125.4141.5178.4-64.7-169.7-9.900113.2C305 F306C305-Q314 WeakPolarHBondContact CA-O 3.22Å; F306-Q314 HydrophobicContact CD1-CB 4.36Å; F306-Q314 HydrophobicContact CE1-CB 3.79Å; F306-Q314 HydrophobicContact CZ-CB 3.92Å; F306-Q314 PolarHBondContact N-O 3.36Å; F306-Q314 PolarHBondContact O-N 2.92Å
315C65.1Low58.9Low24 Ų2490.5 Ų90.516%0.16250%0.504CS..EExtended strand (participates in β ladder)trans-106.1133.8174.3-66.40000111.6C299 T304C299-C315 VanDerWaalsContact CA-SG 3.55Å; C299-C315 HydrophobicContact CB-CB 3.92Å; C299-C315 WeakPolarHBondContact CB-SG 3.48Å; C299-C315 WeakPolarHBondContact SG-CB 3.28Å; C299-C315 CovalentContact SG-SG 2.04Å; C299-C315 PolarHBondContact SG-SG 2.83Å; T304-C315 CarbonylContact O-C 3.6Å; T304-C315 WeakPolarHBondContact O-CA 3.01Å
316I68.8Low58.9Low98 Ų9887.4 Ų87.450%0.50348%0.483SS..EExtended strand (participates in β ladder)trans-90.2130.2172-55.7177.2000109.5G303 T304 F306G303-I316 CarbonylContact C-O 3.52Å; G303-I316 WeakPolarHBondContact CA-O 3.38Å; T304-I316 PolarHBondContact N-O 2.04Å; T304-I316 VanDerWaalsContact N-O 3.1Å; T304-I316 PolarHBondContact O-N 2.82Å; F306-I316 HydrophobicContact CD1-CD1 3.83Å; F306-I316 HydrophobicContact CD1-CG1 3.69Å; F306-I316 HydrophobicContact CE1-CD1 3.84Å; F306-I316 HydrophobicContact CE1-CG1 3.42Å; F306-I316 VanDerWaalsContact CE1-CG1 3.42Å; F306-I316 HydrophobicContact CZ-CG1 4.49Å
317C63.4Low58.8Low38 Ų3886.9 Ų86.926%0.25749%0.49SS..  trans-106.2142.7-170.5-54.80000114.5G323 C326C317-G323 PolarHBondContact SG-O 3.37Å; C317-G323 VanDerWaalsContact SG-O 3.39Å; C317-C326 WeakPolarHBondContact CA-SG 3.47Å; C317-C326 HydrophobicContact CB-CB 3.61Å; C317-C326 WeakPolarHBondContact CB-SG 3.45Å; C317-C326 WeakPolarHBondContact SG-CA 2.99Å; C317-C326 WeakPolarHBondContact SG-CB 3.43Å; C317-C326 CovalentContact SG-SG 2.04Å; C317-C326 PolarHBondContact SG-SG 2.88Å
318P60.9Low59Low53 Ų5385.8 Ų85.834%0.34449%0.489SS..  trans-64.4151.4173.1-22.534.2000113.9G320 Y321P318-G320 PolarHBondContact O-N 2.99Å; P318-Y321 PolarHBondContact O-N 2.85Å; P318-Y321 VanDerWaalsContact O-N 3.1Å
319L55.7Low59.1Low179 Ų17987.8 Ų87.894%0.93750%0.503SS*.THydrogen-bonded Turntrans-54.3133.1-177.6-74.3169.5000113.1
320G56.7Low59.2Low57 Ų5783.6 Ų83.659%0.58850%0.502SS*.THydrogen-bonded Turntrans94.7-4.7-173.400000114P318 S329P318-G320 PolarHBondContact O-N 2.99Å; G320-S329 WeakPolarHBondContact O-CB 3.01Å
321Y60.3Low59.3Low136 Ų13684.5 Ų84.553%0.53350%0.503SS..  trans-127.3152.7176.5-58.9-89.1000113P318 S328P318-Y321 PolarHBondContact O-N 2.85Å; P318-Y321 VanDerWaalsContact O-N 3.1Å; Y321-S328 CarbonylContact C-O 3.31Å; Y321-S328 VanDerWaalsContact C-O 3.31Å; Y321-S328 WeakPolarHBondContact CA-O 3.43Å
322S62.4Low59.4Low57 Ų5784.2 Ų84.240%0.39950%0.502SS..BIsolated β-bridgetrans-152.5169.1-178.464.40000111.1S327 S328S322-S327 PolarHBondContact O-N 2.72Å; S322-S327 VanDerWaalsContact O-N 3.17Å; S322-S328 PolarHBondContact N-O 3.32Å; S322-S328 PolarHBondContact O-N 2.03Å; S322-S328 PolarHBondContact O-OG 3.05Å; S322-S328 PolarHBondContact OG-O 3.06Å; S322-S328 PolarHBondContact OG-OG 3.44Å
323G62Low59.4Low39 Ų3980.3 Ų80.340%0.40249%0.489SS..THydrogen-bonded Turntrans101.6153.4-17200000112.1C317 D325 C326C317-G323 PolarHBondContact SG-O 3.37Å; C317-G323 VanDerWaalsContact SG-O 3.39Å; G323-D325 PolarHBondContact O-N 3.22Å; G323-C326 PolarHBondContact O-N 3.29Å
324G66.5Low59.4Low70 Ų7083.3 Ų83.372%0.72251%0.507SS*.THydrogen-bonded Turntrans-63-15.9-166.600000116.7
325D64.3Low59.2Low66 Ų6683.5 Ų83.535%0.35352%0.518SS..THydrogen-bonded Turntrans-120.310.5174.776-28.5000113.5G323 S327G323-D325 PolarHBondContact O-N 3.22Å; D325-S327 VanDerWaalsContact OD1-CB 3.32Å; D325-S327 WeakPolarHBondContact OD1-CB 3.06Å; D325-S327 PolarHBondContact OD1-OG 2.79Å
326C63.8Low58.8Low0 Ų089.6 Ų89.60%055%0.549CS..THydrogen-bonded Turntrans70.165.1178-49.90000116.2N301 C317 G323N301-C326 PolarHBondContact ND2-O 3.21Å; C317-C326 WeakPolarHBondContact CA-SG 3.47Å; C317-C326 HydrophobicContact CB-CB 3.61Å; C317-C326 WeakPolarHBondContact CB-SG 3.45Å; C317-C326 WeakPolarHBondContact SG-CA 2.99Å; C317-C326 WeakPolarHBondContact SG-CB 3.43Å; C317-C326 CovalentContact SG-SG 2.04Å; C317-C326 PolarHBondContact SG-SG 2.88Å; G323-C326 PolarHBondContact O-N 3.29Å
327S59.9Low58.6Low73 Ų7386.9 Ų86.951%0.5154%0.537SS..  trans-133.2-2.4-165.553.30000118.9S322 D325S322-S327 PolarHBondContact O-N 2.72Å; S322-S327 VanDerWaalsContact O-N 3.17Å; D325-S327 VanDerWaalsContact OD1-CB 3.32Å; D325-S327 WeakPolarHBondContact OD1-CB 3.06Å; D325-S327 PolarHBondContact OD1-OG 2.79Å
328S59.1Low58.9Low59 Ų5986.1 Ų86.141%0.41353%0.533SS..BIsolated β-bridgetrans-144.3170.1-172.2670000115.8Y321 S322Y321-S328 CarbonylContact C-O 3.31Å; Y321-S328 VanDerWaalsContact C-O 3.31Å; Y321-S328 WeakPolarHBondContact CA-O 3.43Å; S322-S328 PolarHBondContact N-O 3.32Å; S322-S328 PolarHBondContact O-N 2.03Å; S322-S328 PolarHBondContact O-OG 3.05Å; S322-S328 PolarHBondContact OG-O 3.06Å; S322-S328 PolarHBondContact OG-OG 3.44Å
329S51.7Low59.2Low82 Ų8286.4 Ų86.457%0.57353%0.531SS*.  trans-154.6158.5-175.369.50000114.5G320G320-S329 WeakPolarHBondContact O-CB 3.01Å
330V50.5Low59.6Low152 Ų15283.7 Ų83.792%0.92152%0.524SS*.  trans175.6168158.2139.20000116.8
331N49.6Very low60Low118 Ų11889.3 Ų89.363%0.63154%0.535SS*.  trans-103.9163-173.7-175.712.9000113.7
332Q54.9Low60.3Low169 Ų16983 Ų8379%0.7951%0.511SS*.  trans-135.6-15.8-170.8-75.4-169.9-12.300119.5V334Q332-V334 VanDerWaalsContact C-N 3.31Å; Q332-V334 PolarHBondContact O-N 2.87Å
333C56.1Low60.6Low50 Ų5081.4 Ų81.434%0.33850%0.499SS..THydrogen-bonded Turntrans-77.259.3-158.2-53.60000116.8E348C333-E348 HydrophobicContact CB-CG 4.18Å; C333-E348 WeakPolarHBondContact CB-OE1 3.28Å; C333-E348 PolarHBondContact SG-OE1 2.84Å
334V55.4Low60.9Low143 Ų14384.5 Ų84.587%0.86751%0.505SS*.THydrogen-bonded Turntrans-132.94.6-176-170.50000112Q332Q332-V334 VanDerWaalsContact C-N 3.31Å; Q332-V334 PolarHBondContact O-N 2.87Å
335S56.6Low61.2Low91 Ų9186.6 Ų86.664%0.63650%0.499SS*.SBendtrans-96-1.4-171.250.70000116.3
336N56.7Low61.1Low151 Ų15186 Ų8681%0.80750%0.5SS*.  trans50.663.8177.3-143.631.5000116.1
337P64.5Low61.4Low41 Ų4190.3 Ų90.327%0.26652%0.52SS..  trans-94.820.6-164.640-40.7000116.9Y353 H365P337-Y353 HydrophobicContact CB-CE1 4.31Å; P337-Y353 HydrophobicContact CB-CE2 3.8Å; P337-Y353 HydrophobicContact CG-CD1 4.08Å; P337-Y353 HydrophobicContact CG-CD2 3.55Å; P337-Y353 HydrophobicContact CG-CE1 3.81Å; P337-Y353 HydrophobicContact CG-CE2 3.24Å; P337-Y353 HydrophobicContact CG-CG 3.97Å; P337-H365 PolarHBondContact O-ND1 2.83Å
338C68.8Low61.2Low23 Ų2392.5 Ų92.516%0.15552%0.522CS..SBendtrans-114152.8179.4-55.90000111.4P340 T343 C346 C355C338-P340 WeakPolarHBondContact O-CD 3.47Å; C338-T343 HydrophobicContact CB-CG2 3.88Å; C338-T343 WeakPolarHBondContact CB-OG1 3.01Å; C338-C346 VanDerWaalsContact SG-SG 3.69Å; C338-C355 HydrophobicContact CB-CB 3.86Å; C338-C355 WeakPolarHBondContact CB-SG 3.41Å; C338-C355 WeakPolarHBondContact SG-CB 3.23Å; C338-C355 CovalentContact SG-SG 2.04Å; C338-C355 PolarHBondContact SG-SG 2.99Å
339D68.1Low61.2Low59 Ų5993.5 Ų93.532%0.31652%0.522SS..  trans-68.4120.9175.5-171.2-49.8000110.5E341 G342 T343 H365D339-E341 VanDerWaalsContact C-N 3.34Å; D339-E341 PolarHBondContact O-N 2.81Å; D339-E341 PolarHBondContact OD1-N 3.38Å; D339-G342 PolarHBondContact O-N 3.01Å; D339-G342 PolarHBondContact OD1-N 3.12Å; D339-T343 WeakPolarHBondContact O-CB 3.4Å; D339-T343 PolarHBondContact O-N 2.84Å; D339-T343 PolarHBondContact O-OG1 3.31Å; D339-H365 WeakPolarHBondContact CB-O 3.35Å; D339-H365 PolarHBondContact N-O 2.87Å
340P63.9Low61.2Low122 Ų122100.3 Ų100.379%0.79254%0.542SS*.THydrogen-bonded Turntrans-73.1-16.4-174.730.6-36.2000115C338C338-P340 WeakPolarHBondContact O-CD 3.47Å
341E65.8Low61.2Low175 Ų17598.8 Ų98.882%0.81854%0.538SS*.THydrogen-bonded Turntrans-90.8-27.5174.4-64.2-162.5174.400111.9D339D339-E341 VanDerWaalsContact C-N 3.34Å; D339-E341 PolarHBondContact O-N 2.81Å; D339-E341 PolarHBondContact OD1-N 3.38Å
342G65.3Low61.6Low2 Ų296.7 Ų96.72%0.02153%0.529CS..THydrogen-bonded Turntrans-92.6-19.1179.500000116.5D339 C357 H358 C366D339-G342 PolarHBondContact O-N 3.01Å; D339-G342 PolarHBondContact OD1-N 3.12Å; G342-C357 WeakPolarHBondContact O-CA 3.28Å; G342-H358 PolarHBondContact O-N 3.27Å; G342-C366 WeakPolarHBondContact CA-O 3.46Å; G342-C366 WeakPolarHBondContact O-CB 3.32Å
343T68.9Low62.1Low24 Ų2492.7 Ų92.715%0.14751%0.507CS..EExtended strand (participates in β ladder)trans-104.9132.4-167.3-520000114C338 D339 L345 C355 V356 H365 C366C338-T343 HydrophobicContact CB-CG2 3.88Å; C338-T343 WeakPolarHBondContact CB-OG1 3.01Å; D339-T343 WeakPolarHBondContact O-CB 3.4Å; D339-T343 PolarHBondContact O-N 2.84Å; D339-T343 PolarHBondContact O-OG1 3.31Å; T343-L345 WeakPolarHBondContact CG2-O 3.49Å; T343-C355 HydrophobicContact CG2-CB 3.98Å; T343-V356 CarbonylContact C-O 3.58Å; T343-V356 WeakPolarHBondContact CG2-O 3.26Å; T343-H365 PolarHBondContact OG1-O 3.39Å; T343-C366 WeakPolarHBondContact OG1-CB 3.21Å
344I68.3Low63Low104 Ų10497.3 Ų97.353%0.53352%0.518SS..EExtended strand (participates in β ladder)trans-82.9-42.8174.1-58.3177.7000111.9V356 C357I344-V356 WeakPolarHBondContact CB-O 3.25Å; I344-V356 PolarHBondContact N-O 2.99Å; I344-C357 WeakPolarHBondContact CD1-O 3.28Å
345L72.4Confident63.9Low114 Ų11491.2 Ų91.260%0.59748%0.481SS*.EExtended strand (participates in β ladder)trans-158.3149.4179.6-175.162.4000111.7T343 V356T343-L345 WeakPolarHBondContact CG2-O 3.49Å; L345-V356 PolarHBondContact O-N 2.84Å
346C63.7Low64.7Low53 Ų5389.5 Ų89.536%0.35847%0.467SS..EExtended strand (participates in β ladder)trans-105.7127.6165.2-174.60000110.2C338 R354C338-C346 VanDerWaalsContact SG-SG 3.69Å; C346-R354 CarbonylContact C-O 3.55Å; C346-R354 WeakPolarHBondContact CA-O 3.37Å
347E68.5Low65.5Low91 Ų9184.1 Ų84.143%0.42544%0.44SS..EExtended strand (participates in β ladder)trans-109.5131.4-177.1-175.6175.1-14400110.8Y353 R354E347-Y353 CarbonylContact O-C 3.5Å; E347-Y353 VanDerWaalsContact O-CA 3.29Å; E347-Y353 WeakPolarHBondContact O-CA 3.26Å; E347-R354 PolarHBondContact N-O 3.2Å; E347-R354 PolarHBondContact O-N 2.84Å
348E56.6Low66Low120 Ų12087 Ų8756%0.56145%0.45SS*.EExtended strand (participates in β ladder)trans-89.1127.3178.1178.4169.2-143.200111.2C333C333-E348 HydrophobicContact CB-CG 4.18Å; C333-E348 WeakPolarHBondContact CB-OE1 3.28Å; C333-E348 PolarHBondContact SG-OE1 2.84Å
349L58.9Low65.6Low80 Ų8095.9 Ų95.942%0.41949%0.489SS..EExtended strand (participates in β ladder)trans-116159.3178.1-64.7167.6000109.5S351 T352 R354L349-S351 PolarHBondContact O-N 2.84Å; L349-T352 CarbonylContact C-O 3.54Å; L349-T352 WeakPolarHBondContact CA-O 3.19Å; L349-T352 HydrophobicContact CB-CG2 3.89Å; L349-T352 WeakPolarHBondContact CB-O 3.4Å; L349-T352 HydrophobicContact CD1-CG2 4Å; L349-T352 PolarHBondContact N-O 2.89Å; L349-T352 PolarHBondContact O-N 3.2Å; L349-R354 HydrophobicContact CD1-CB 4.29Å
350K51.4Low65.4Low225 Ų22594.6 Ų94.698%0.97849%0.49SS*.THydrogen-bonded Turntrans-58.2-4.9-169.5-76.5-175.4175.4178.60117
351S50.9Low65.6Low120 Ų12091.3 Ų91.384%0.83947%0.466SS*.THydrogen-bonded Turntrans-157.418.5170.965.30000113.7L349L349-S351 PolarHBondContact O-N 2.84Å
352T57.6Low65.7Low73 Ų7386.6 Ų86.645%0.44845%0.449SS..EExtended strand (participates in β ladder)trans-167.8179.9-176-168.30000111.2L349L349-T352 CarbonylContact C-O 3.54Å; L349-T352 WeakPolarHBondContact CA-O 3.19Å; L349-T352 HydrophobicContact CB-CG2 3.89Å; L349-T352 WeakPolarHBondContact CB-O 3.4Å; L349-T352 HydrophobicContact CD1-CG2 4Å; L349-T352 PolarHBondContact N-O 2.89Å; L349-T352 PolarHBondContact O-N 3.2Å
353Y66.6Low65.6Low85 Ų8588 Ų8833%0.33346%0.463SS..EExtended strand (participates in β ladder)trans-125.4166.5173.463.2-87.8000111.3P337 E347 H365P337-Y353 HydrophobicContact CB-CE1 4.31Å; P337-Y353 HydrophobicContact CB-CE2 3.8Å; P337-Y353 HydrophobicContact CG-CD1 4.08Å; P337-Y353 HydrophobicContact CG-CD2 3.55Å; P337-Y353 HydrophobicContact CG-CE1 3.81Å; P337-Y353 HydrophobicContact CG-CE2 3.24Å; P337-Y353 HydrophobicContact CG-CG 3.97Å; E347-Y353 CarbonylContact O-C 3.5Å; E347-Y353 VanDerWaalsContact O-CA 3.29Å; E347-Y353 WeakPolarHBondContact O-CA 3.26Å; Y353-H365 PolarHBondContact OH-CE1 3.37Å
354R73.5Confident65.4Low148 Ų14892 Ų9256%0.55849%0.488SS*.EExtended strand (participates in β ladder)trans-142127.9177.3-178.4-174.3-177.3-160.83.4111.9C346 E347 L349C346-R354 CarbonylContact C-O 3.55Å; C346-R354 WeakPolarHBondContact CA-O 3.37Å; E347-R354 PolarHBondContact N-O 3.2Å; E347-R354 PolarHBondContact O-N 2.84Å; L349-R354 HydrophobicContact CD1-CB 4.29Å
355C74.4Confident65.5Low14 Ų1490 Ų9010%0.09548%0.476CS..EExtended strand (participates in β ladder)trans-87.1143.6170.7-46.80000110.8C338 T343C338-C355 HydrophobicContact CB-CB 3.86Å; C338-C355 WeakPolarHBondContact CB-SG 3.41Å; C338-C355 WeakPolarHBondContact SG-CB 3.23Å; C338-C355 CovalentContact SG-SG 2.04Å; C338-C355 PolarHBondContact SG-SG 2.99Å; T343-C355 HydrophobicContact CG2-CB 3.98Å
356V74.8Confident65.2Low56 Ų5684.6 Ų84.634%0.33945%0.448SS..EExtended strand (participates in β ladder)trans-118.3123.5176.5-179.50000109.5T343 I344 L345 C366T343-V356 CarbonylContact C-O 3.58Å; T343-V356 WeakPolarHBondContact CG2-O 3.26Å; I344-V356 WeakPolarHBondContact CB-O 3.25Å; I344-V356 PolarHBondContact N-O 2.99Å; L345-V356 PolarHBondContact O-N 2.84Å; V356-C366 VanDerWaalsContact C-SG 3.6Å
357C72.9Confident65.4Low37 Ų3786.2 Ų86.225%0.2545%0.45CS..EExtended strand (participates in β ladder)trans-98.7156.9-163.3-45.80000115.4G342 I344 C366G342-C357 WeakPolarHBondContact O-CA 3.28Å; I344-C357 WeakPolarHBondContact CD1-O 3.28Å; C357-C366 WeakPolarHBondContact CA-SG 3.3Å; C357-C366 HydrophobicContact CB-CB 3.54Å; C357-C366 WeakPolarHBondContact CB-SG 3.49Å; C357-C366 PolarHBondContact N-SG 3.26Å; C357-C366 VanDerWaalsContact N-SG 3.42Å; C357-C366 WeakPolarHBondContact SG-CA 3.29Å; C357-C366 WeakPolarHBondContact SG-CB 3.44Å; C357-C366 CovalentContact SG-SG 2.04Å; C357-C366 PolarHBondContact SG-SG 2.03Å
358H74.5Confident65.3Low102 Ų10284.8 Ų84.847%0.47245%0.448SS..  trans-68149.1170.4-95-67.1000113G342 G360 N361G342-H358 PolarHBondContact O-N 3.27Å; H358-G360 PolarHBondContact O-N 3.39Å; H358-N361 PolarHBondContact O-N 3Å
359H61Low65.6Low209 Ų20984 Ų8497%0.96845%0.454SS*.THydrogen-bonded Turntrans-58.8111.6171.5-89.4-68.7000110.8
360G64.2Low65.7Low33 Ų3384.3 Ų84.334%0.3446%0.455SS..THydrogen-bonded Turntrans120.8-16.3-174.900000113.6H358 P369 I370H358-G360 PolarHBondContact O-N 3.39Å; G360-P369 CarbonylContact O-C 3.54Å; G360-P369 WeakPolarHBondContact O-CA 3.27Å; G360-I370 WeakPolarHBondContact O-CG1 3.35Å; G360-I370 PolarHBondContact O-N 3.12Å
361N66.4Low66.2Low53 Ų5378.1 Ų78.128%0.28343%0.432SS..EExtended strand (participates in β ladder)trans-120.2149178.8-63.6-15.3000112.3H358 T368H358-N361 PolarHBondContact O-N 3Å; N361-T368 CarbonylContact C-O 3.56Å; N361-T368 VanDerWaalsContact CA-O 3.23Å; N361-T368 WeakPolarHBondContact CA-O 3.07Å
362T68.2Low66.9Low75 Ų7576.8 Ų76.846%0.4641%0.413SS..EExtended strand (participates in β ladder)trans-140.2-178178.8-169.30000109.6C366 E367 T368 I370T362-C366 CarbonylContact O-C 3.55Å; T362-E367 PolarHBondContact O-N 3.17Å; T362-T368 VanDerWaalsContact CG2-OG1 3.23Å; T362-T368 WeakPolarHBondContact CG2-OG1 3.39Å; T362-T368 PolarHBondContact N-O 3.49Å; T362-T368 PolarHBondContact O-N 3.07Å; T362-T368 PolarHBondContact O-OG1 2.04Å; T362-I370 HydrophobicContact CG2-CG1 4.22Å
363G63.6Low67.6Low31 Ų3174.5 Ų74.532%0.3240%0.399SS..SBendtrans102.1162.2-171.900000112.7H365 C366 E367G363-H365 PolarHBondContact O-N 3.29Å; G363-C366 PolarHBondContact O-N 3.16Å; G363-E367 VanDerWaalsContact C-OE2 3.27Å; G363-E367 WeakPolarHBondContact CA-OE2 3.23Å
364T65.6Low67.8Low110 Ų11075 Ų7568%0.67541%0.411SS*.THydrogen-bonded Turntrans-74.3-16.7-174.447.90000113.4E367T364-E367 PolarHBondContact N-OE2 3.03Å
365H69.1Low67.4Low60 Ų6076.3 Ų76.328%0.27843%0.429SS..THydrogen-bonded Turntrans-116.99.1175.3-54.5-75.2000112.6P337 D339 T343 Y353 G363 E367P337-H365 PolarHBondContact O-ND1 2.83Å; D339-H365 WeakPolarHBondContact CB-O 3.35Å; D339-H365 PolarHBondContact N-O 2.87Å; T343-H365 PolarHBondContact OG1-O 3.39Å; Y353-H365 PolarHBondContact OH-CE1 3.37Å; G363-H365 PolarHBondContact O-N 3.29Å; H365-E367 VanDerWaalsContact CA-OE2 3.28Å; H365-E367 WeakPolarHBondContact CA-OE2 3.39Å; H365-E367 IonicContact CD2-OE1 3.88Å; H365-E367 PolarHBondContact N-OE2 3.22Å
366C67.1Low67Low1 Ų178.6 Ų78.61%0.00746%0.455CS..SBendtrans67.730.4-177.6-52.60000115.6G342 T343 V356 C357 T362 G363G342-C366 WeakPolarHBondContact CA-O 3.46Å; G342-C366 WeakPolarHBondContact O-CB 3.32Å; T343-C366 WeakPolarHBondContact OG1-CB 3.21Å; V356-C366 VanDerWaalsContact C-SG 3.6Å; C357-C366 WeakPolarHBondContact CA-SG 3.3Å; C357-C366 HydrophobicContact CB-CB 3.54Å; C357-C366 WeakPolarHBondContact CB-SG 3.49Å; C357-C366 PolarHBondContact N-SG 3.26Å; C357-C366 VanDerWaalsContact N-SG 3.42Å; C357-C366 WeakPolarHBondContact SG-CA 3.29Å; C357-C366 WeakPolarHBondContact SG-CB 3.44Å; C357-C366 CovalentContact SG-SG 2.04Å; C357-C366 PolarHBondContact SG-SG 2.03Å; T362-C366 CarbonylContact O-C 3.55Å; G363-C366 PolarHBondContact O-N 3.16Å
367E68.4Low67.2Low87 Ų8777.9 Ų77.941%0.40745%0.449SS..  trans-95.6-7.2-165.372.5-81.7-149.600115.6T362 G363 T364 H365T362-E367 PolarHBondContact O-N 3.17Å; G363-E367 VanDerWaalsContact C-OE2 3.27Å; G363-E367 WeakPolarHBondContact CA-OE2 3.23Å; T364-E367 PolarHBondContact N-OE2 3.03Å; H365-E367 VanDerWaalsContact CA-OE2 3.28Å; H365-E367 WeakPolarHBondContact CA-OE2 3.39Å; H365-E367 IonicContact CD2-OE1 3.88Å; H365-E367 PolarHBondContact N-OE2 3.22Å
368T66.1Low67.5Low61 Ų6176.6 Ų76.637%0.37444%0.44SS..EExtended strand (participates in β ladder)trans-120.3131.1-175.457.10000113.5N361 T362N361-T368 CarbonylContact C-O 3.56Å; N361-T368 VanDerWaalsContact CA-O 3.23Å; N361-T368 WeakPolarHBondContact CA-O 3.07Å; T362-T368 VanDerWaalsContact CG2-OG1 3.23Å; T362-T368 WeakPolarHBondContact CG2-OG1 3.39Å; T362-T368 PolarHBondContact N-O 3.49Å; T362-T368 PolarHBondContact O-N 3.07Å; T362-T368 PolarHBondContact O-OG1 2.04Å
369P62.3Low67.5Low105 Ų10576 Ų7668%0.68244%0.438SS*.EExtended strand (participates in β ladder)trans-67.9150.2171.1-21.834.5000113.1G360 N371G360-P369 CarbonylContact O-C 3.54Å; G360-P369 WeakPolarHBondContact O-CA 3.27Å; P369-N371 PolarHBondContact O-N 3.3Å
370I61.2Low68Low86 Ų8670.5 Ų70.544%0.44141%0.412SS..PPolyproline II helixtrans-77.7119.5177.5-63.5170.5000110.6G360 T362G360-I370 WeakPolarHBondContact O-CG1 3.35Å; G360-I370 PolarHBondContact O-N 3.12Å; T362-I370 HydrophobicContact CG2-CG1 4.22Å
371N61Low68.3Low95 Ų9572.2 Ų72.251%0.50843%0.43SS..PPolyproline II helixtrans-86.2132.5171.4180-3.3000110.2P369 C373 D386P369-N371 PolarHBondContact O-N 3.3Å; N371-C373 WeakPolarHBondContact OD1-CB 3.29Å; N371-C373 PolarHBondContact OD1-N 3.36Å; N371-D386 WeakPolarHBondContact OD1-CB 3.25Å
372H66.6Low68.9Low92 Ų9270.1 Ų70.143%0.42642%0.419SS..SBendtrans-87.1-9179.2-51.483.6000113.8D386H372-D386 VanDerWaalsContact CB-OD1 3.24Å; H372-D386 WeakPolarHBondContact CB-OD1 3.22Å; H372-D386 IonicContact CG-OD1 3.91Å; H372-D386 PolarHBondContact N-OD1 3.49Å; H372-D386 IonicContact ND1-OD1 2.96Å; H372-D386 PolarHBondContact ND1-OD1 2.87Å
373C71.4Confident69.6Low24 Ų2470.7 Ų70.716%0.16242%0.423CS..  trans-83.1124.2170.6-73.70000110.7N371 C384N371-C373 WeakPolarHBondContact OD1-CB 3.29Å; N371-C373 PolarHBondContact OD1-N 3.36Å; C373-C384 VanDerWaalsContact CA-SG 3.54Å; C373-C384 HydrophobicContact CB-CB 3.72Å; C373-C384 WeakPolarHBondContact CB-SG 3Å; C373-C384 WeakPolarHBondContact SG-CB 3.13Å; C373-C384 CovalentContact SG-SG 2.04Å; C373-C384 PolarHBondContact SG-SG 2.87Å
374V71Confident70.4Confident96 Ų9671 Ų7158%0.58242%0.419SS*.  trans-114.7152170.1-61.50000109.9G376 L377V374-G376 PolarHBondContact O-N 2.82Å; V374-L377 HydrophobicContact CG2-CB 3.9Å; V374-L377 HydrophobicContact CG2-CD1 4.41Å; V374-L377 HydrophobicContact CG2-CD2 4.33Å; V374-L377 HydrophobicContact CG2-CG 4.45Å; V374-L377 WeakPolarHBondContact O-CB 3.02Å; V374-L377 PolarHBondContact O-N 3.22Å; V374-L377 VanDerWaalsContact O-N 3.1Å
375D64.9Low71Confident176 Ų17668.3 Ų68.394%0.94140%0.402SS*.THydrogen-bonded Turntrans-63.9133.3-177.4-157.29.6000110.8
376G66.9Low71.1Confident62 Ų6268.7 Ų68.764%0.63941%0.406SS*.THydrogen-bonded Turntrans77.85.4-171.400000117.1V374V374-G376 PolarHBondContact O-N 2.82Å
377L78.3Confident71.3Confident40 Ų4072.7 Ų72.721%0.20943%0.428CS..SBendtrans-68.2-33.6177.9-175.161.7000113.6V374 F391 F403V374-L377 HydrophobicContact CG2-CB 3.9Å; V374-L377 HydrophobicContact CG2-CD1 4.41Å; V374-L377 HydrophobicContact CG2-CD2 4.33Å; V374-L377 HydrophobicContact CG2-CG 4.45Å; V374-L377 WeakPolarHBondContact O-CB 3.02Å; V374-L377 PolarHBondContact O-N 3.22Å; V374-L377 VanDerWaalsContact O-N 3.1Å; L377-F391 HydrophobicContact CD1-CE2 4.35Å; L377-F391 HydrophobicContact CD1-CZ 4.15Å; L377-F391 HydrophobicContact CD2-CD1 3.84Å; L377-F391 HydrophobicContact CD2-CD2 3.62Å; L377-F391 HydrophobicContact CD2-CE1 3.92Å; L377-F391 HydrophobicContact CD2-CE2 3.7Å; L377-F391 HydrophobicContact CD2-CG 3.71Å; L377-F391 HydrophobicContact CD2-CZ 3.87Å; L377-F391 HydrophobicContact CG-CD2 4.21Å; L377-F391 HydrophobicContact CG-CE2 3.9Å; L377-F391 HydrophobicContact CG-CZ 4.15Å; L377-F403 HydrophobicContact CD1-CD1 4.5Å; L377-F403 HydrophobicContact CD1-CE1 4.36Å
378C80.5Confident71.1Confident11 Ų1174.6 Ų74.67%0.07445%0.45CS..SBendtrans-104.4130.6172.5-56.80000108.5S382 C384 C393C378-S382 VanDerWaalsContact CB-O 3.31Å; C378-S382 WeakPolarHBondContact CB-O 3.1Å; C378-C384 WeakPolarHBondContact SG-CB 3.32Å; C378-C393 VanDerWaalsContact CA-SG 3.56Å; C378-C393 HydrophobicContact CB-CB 3.76Å; C378-C393 WeakPolarHBondContact CB-SG 3.27Å; C378-C393 WeakPolarHBondContact SG-CA 3.49Å; C378-C393 WeakPolarHBondContact SG-CB 3.34Å; C378-C393 CovalentContact SG-SG 2.03Å; C378-C393 PolarHBondContact SG-SG 3.3Å
379Q74.7Confident70.8Confident89 Ų8983.4 Ų83.442%0.41648%0.477SS..G310 helixtrans-79.4164-172.7-60.7-168.710.800112.4G381 S382 F403 E405Q379-G381 PolarHBondContact O-N 3.15Å; Q379-G381 VanDerWaalsContact O-N 3.1Å; Q379-S382 VanDerWaalsContact O-CB 3.29Å; Q379-S382 WeakPolarHBondContact O-CB 3.27Å; Q379-S382 PolarHBondContact O-N 2.98Å; Q379-S382 PolarHBondContact O-OG 3.36Å; Q379-F403 PolarHBondContact N-O 3.31Å; Q379-E405 HydrophobicContact CG-CB 4.42Å
380H70.3Confident71.2Confident94 Ų9479.3 Ų79.344%0.43545%0.454SS..G310 helixtrans56.227.1174.6-52105.5000115S382 L399 C404H380-S382 VanDerWaalsContact C-N 3.31Å; H380-S382 PolarHBondContact O-N 3.07Å; H380-L399 HydrophobicContact CB-CD1 3.64Å; H380-C404 PolarHBondContact ND1-O 2.9Å; H380-C404 VanDerWaalsContact ND1-O 3.15Å
381G70Confident71.9Confident68 Ų6878.5 Ų78.570%0.70145%0.447SS*.G310 helixtrans76.113.8-178.900000114.7Q379Q379-G381 PolarHBondContact O-N 3.15Å; Q379-G381 VanDerWaalsContact O-N 3.1Å
382S79.5Confident72.8Confident9 Ų979.4 Ų79.46%0.06345%0.447CS..PPolyproline II helixtrans-65.2147.9175.8-61.30000111.9C378 Q379 H380 C384 L396 C404C378-S382 VanDerWaalsContact CB-O 3.31Å; C378-S382 WeakPolarHBondContact CB-O 3.1Å; Q379-S382 VanDerWaalsContact O-CB 3.29Å; Q379-S382 WeakPolarHBondContact O-CB 3.27Å; Q379-S382 PolarHBondContact O-N 2.98Å; Q379-S382 PolarHBondContact O-OG 3.36Å; H380-S382 VanDerWaalsContact C-N 3.31Å; H380-S382 PolarHBondContact O-N 3.07Å; S382-C384 PolarHBondContact O-N 2.76Å; S382-L396 PolarHBondContact OG-N 3.42Å; S382-C404 WeakPolarHBondContact OG-CB 3.46Å
383V82.1Confident73.7Confident88 Ų8875.6 Ų75.653%0.53343%0.43SS..EExtended strand (participates in β ladder)trans-83123.4-169-1800000111V385 D394V383-V385 HydrophobicContact CG1-CG2 4.41Å; V383-D394 PolarHBondContact N-O 2.98Å; V383-D394 VanDerWaalsContact N-O 3.15Å; V383-D394 PolarHBondContact O-N 2.9Å
384C80.6Confident74.2Confident36 Ų3677.9 Ų77.924%0.24344%0.441CS..EExtended strand (participates in β ladder)trans-83.2125.9171.3-168.80000111.1C373 C378 S382C373-C384 VanDerWaalsContact CA-SG 3.54Å; C373-C384 HydrophobicContact CB-CB 3.72Å; C373-C384 WeakPolarHBondContact CB-SG 3Å; C373-C384 WeakPolarHBondContact SG-CB 3.13Å; C373-C384 CovalentContact SG-SG 2.04Å; C373-C384 PolarHBondContact SG-SG 2.87Å; C378-C384 WeakPolarHBondContact SG-CB 3.32Å; S382-C384 PolarHBondContact O-N 2.76Å
385V79.9Confident74.7Confident54 Ų5475.6 Ų75.633%0.32743%0.429SS..EExtended strand (participates in β ladder)trans-111.9114.7176.8-174.50000109.3V383 F391 K392V383-V385 HydrophobicContact CG1-CG2 4.41Å; V385-F391 CarbonylContact O-C 3.58Å; V385-F391 WeakPolarHBondContact O-CA 3.46Å; V385-K392 PolarHBondContact N-O 3.1Å; V385-K392 PolarHBondContact O-N 3.24Å
386D70.3Confident75.2Confident68 Ų6871.1 Ų71.136%0.36440%0.404SS..EExtended strand (participates in β ladder)trans-72.1136.5176.6-173.145.8000110.8N371 H372N371-D386 WeakPolarHBondContact OD1-CB 3.25Å; H372-D386 VanDerWaalsContact CB-OD1 3.24Å; H372-D386 WeakPolarHBondContact CB-OD1 3.22Å; H372-D386 IonicContact CG-OD1 3.91Å; H372-D386 PolarHBondContact N-OD1 3.49Å; H372-D386 IonicContact ND1-OD1 2.96Å; H372-D386 PolarHBondContact ND1-OD1 2.87Å
387L72.4Confident75.4Confident86 Ų8672.5 Ų72.545%0.4540%0.402SS..EExtended strand (participates in β ladder)trans-129.9152.2-176.5-66.2173.2000109.7R389 G390 K392L387-R389 PolarHBondContact O-N 3.07Å; L387-G390 CarbonylContact C-O 3.48Å; L387-G390 WeakPolarHBondContact CA-O 3.35Å; L387-G390 WeakPolarHBondContact CB-O 3.5Å; L387-G390 PolarHBondContact N-O 3.21Å; L387-G390 PolarHBondContact O-N 3.04Å; L387-K392 HydrophobicContact CD1-CB 3.86Å
388S63.4Low75Confident127 Ų12771.3 Ų71.389%0.88840%0.399SS*.THydrogen-bonded Turntrans-61.1-1.7-175.857.70000116.2
389R60.4Low74.9Confident245 Ų24571.6 Ų71.693%0.92540%0.4SS*.THydrogen-bonded Turntrans-145.932.6170.8-67.6-167.5168.5178.7-4.3113.6L387L387-R389 PolarHBondContact O-N 3.07Å
390G69.3Low75Confident20 Ų2070.6 Ų70.621%0.20640%0.4CS..EExtended strand (participates in β ladder)trans149.2-152.2176.700000112.7L387L387-G390 CarbonylContact C-O 3.48Å; L387-G390 WeakPolarHBondContact CA-O 3.35Å; L387-G390 WeakPolarHBondContact CB-O 3.5Å; L387-G390 PolarHBondContact N-O 3.21Å; L387-G390 PolarHBondContact O-N 3.04Å
391F76.4Confident75.2Confident69 Ų6967.6 Ų67.630%0.30339%0.394SS..EExtended strand (participates in β ladder)trans-132.2162.2175.464.1-83.6000110.2L377 V385 F403L377-F391 HydrophobicContact CD1-CE2 4.35Å; L377-F391 HydrophobicContact CD1-CZ 4.15Å; L377-F391 HydrophobicContact CD2-CD1 3.84Å; L377-F391 HydrophobicContact CD2-CD2 3.62Å; L377-F391 HydrophobicContact CD2-CE1 3.92Å; L377-F391 HydrophobicContact CD2-CE2 3.7Å; L377-F391 HydrophobicContact CD2-CG 3.71Å; L377-F391 HydrophobicContact CD2-CZ 3.87Å; L377-F391 HydrophobicContact CG-CD2 4.21Å; L377-F391 HydrophobicContact CG-CE2 3.9Å; L377-F391 HydrophobicContact CG-CZ 4.15Å; V385-F391 CarbonylContact O-C 3.58Å; V385-F391 WeakPolarHBondContact O-CA 3.46Å; F391-F403 HydrophobicContact CE2-CD1 4.22Å; F391-F403 HydrophobicContact CE2-CE1 4.04Å; F391-F403 HydrophobicContact CZ-CD1 4.38Å; F391-F403 AromaticContact CZ-CE1 3.75Å; F391-F403 HydrophobicContact CZ-CE1 3.75Å
392K80.3Confident75.7Confident113 Ų11371.2 Ų71.249%0.49139%0.393SS..EExtended strand (participates in β ladder)trans-132.9131.3169.3177.2175.6-176.4-960108.9V385 L387 D394V385-K392 PolarHBondContact N-O 3.1Å; V385-K392 PolarHBondContact O-N 3.24Å; L387-K392 HydrophobicContact CD1-CB 3.86Å; K392-D394 IonicContact NZ-OD1 3.67Å; K392-D394 PolarHBondContact NZ-OD1 2.98Å
393C84.3Confident75.8Confident12 Ų1274.2 Ų74.28%0.08141%0.405CS..EExtended strand (participates in β ladder)trans-82.9122.6166.4-60.20000109.3C378 C404C378-C393 VanDerWaalsContact CA-SG 3.56Å; C378-C393 HydrophobicContact CB-CB 3.76Å; C378-C393 WeakPolarHBondContact CB-SG 3.27Å; C378-C393 WeakPolarHBondContact SG-CA 3.49Å; C378-C393 WeakPolarHBondContact SG-CB 3.34Å; C378-C393 CovalentContact SG-SG 2.03Å; C378-C393 PolarHBondContact SG-SG 3.3Å; C393-C404 WeakPolarHBondContact CB-SG 3.33Å
394D82.3Confident75.6Confident73 Ų7370 Ų7039%0.3938%0.38SS..EExtended strand (participates in β ladder)trans-88.199.4164.6-80.6-14.6000107.6V383 K392V383-D394 PolarHBondContact N-O 2.98Å; V383-D394 VanDerWaalsContact N-O 3.15Å; V383-D394 PolarHBondContact O-N 2.9Å; K392-D394 IonicContact NZ-OD1 3.67Å; K392-D394 PolarHBondContact NZ-OD1 2.98Å
395C81.4Confident75.3Confident47 Ų4771.6 Ų71.632%0.31838%0.384SS..PPolyproline II helixtrans-65.2140.1-178.1-550000111.4L399 C404C395-L399 HydrophobicContact CB-CB 4.05Å; C395-C404 WeakPolarHBondContact CA-SG 3.45Å; C395-C404 HydrophobicContact CB-CB 3.77Å; C395-C404 WeakPolarHBondContact CB-SG 3.02Å; C395-C404 VanDerWaalsContact SG-CA 3.56Å; C395-C404 WeakPolarHBondContact SG-CB 3.33Å; C395-C404 CovalentContact SG-SG 2.04Å; C395-C404 PolarHBondContact SG-SG 2.71Å
396L75.9Confident75Confident83 Ų8373.2 Ų73.244%0.43539%0.389SS..PPolyproline II helixtrans-60.7155.3164.2-65.4171000109.6S382 L399S382-L396 PolarHBondContact OG-N 3.42Å; L396-L399 HydrophobicContact CB-CD1 4.35Å; L396-L399 PolarHBondContact O-N 2.92Å
397P71.9Confident75.1Confident91 Ų9171.8 Ų71.859%0.59138%0.382SS*.THydrogen-bonded Turntrans-50.2147.3173.3-26.236000111.4L399 N427P397-L399 VanDerWaalsContact C-N 3.27Å; P397-L399 PolarHBondContact O-N 2.03Å; P397-N427 WeakPolarHBondContact CB-OD1 3.37Å; P397-N427 WeakPolarHBondContact O-CB 3.4Å; P397-N427 PolarHBondContact O-OD1 3.2Å; P397-N427 VanDerWaalsContact O-OD1 3.12Å
398G68.1Low75.3Confident14 Ų1471.3 Ų71.314%0.14438%0.379CS..THydrogen-bonded Turntrans81.8-9.4-177.300000115.9N407 I408 N427G398-N407 PolarHBondContact O-OD1 2.89Å; G398-I408 WeakPolarHBondContact O-CB 3.03Å; G398-I408 WeakPolarHBondContact O-CG1 3.29Å; G398-I408 PolarHBondContact O-N 3.22Å; G398-N427 PolarHBondContact N-OD1 3.32Å
399L78.4Confident75.8Confident18 Ų1869.4 Ų69.49%0.09436%0.359CS..EExtended strand (participates in β ladder)trans-109.4146.7179.8-66.9173.5000112.8H380 C395 L396 P397 C404 L426H380-L399 HydrophobicContact CB-CD1 3.64Å; C395-L399 HydrophobicContact CB-CB 4.05Å; L396-L399 HydrophobicContact CB-CD1 4.35Å; L396-L399 PolarHBondContact O-N 2.92Å; P397-L399 VanDerWaalsContact C-N 3.27Å; P397-L399 PolarHBondContact O-N 2.03Å; L399-C404 HydrophobicContact CB-CB 4.26Å; L399-C404 HydrophobicContact CD1-CB 4.37Å; L399-L426 HydrophobicContact CD2-CD2 3.66Å
400T77.9Confident76.6Confident68 Ų6860.3 Ų60.342%0.41733%0.328SS..EExtended strand (participates in β ladder)trans-141.5-178.2175.6-166.20000111C404 E405 I406 I408T400-C404 CarbonylContact O-C 3.35Å; T400-C404 WeakPolarHBondContact O-CA 3.1Å; T400-E405 PolarHBondContact O-N 2.99Å; T400-I406 HydrophobicContact CG2-CB 3.77Å; T400-I406 HydrophobicContact CG2-CG2 3.79Å; T400-I406 PolarHBondContact N-O 3.42Å; T400-I406 WeakPolarHBondContact O-CB 3.31Å; T400-I406 PolarHBondContact O-N 3.39Å; T400-I408 HydrophobicContact CG2-CG1 3.87Å
401G74.7Confident77Confident31 Ų3160.3 Ų60.332%0.3233%0.325SS..SBendtrans96.7176.3-171.500000113.5E405G401-E405 VanDerWaalsContact C-OE2 3.29Å; G401-E405 WeakPolarHBondContact CA-OE2 3.41Å
402Q79.6Confident77.1Confident144 Ų14465 Ų6567%0.67335%0.348SS*.SBendtrans-80-23.2-173.9-178.6173.1-18.800112.7E405Q402-E405 PolarHBondContact N-OE1 3.22Å; Q402-E405 PolarHBondContact N-OE2 2.99Å
403F81.8Confident76.8Confident71 Ų7167.3 Ų67.331%0.31137%0.365SS..SBendtrans-120.610.7-178.9-55.1-90.8000112L377 Q379 F391 E405L377-F403 HydrophobicContact CD1-CD1 4.5Å; L377-F403 HydrophobicContact CD1-CE1 4.36Å; Q379-F403 PolarHBondContact N-O 3.31Å; F391-F403 HydrophobicContact CE2-CD1 4.22Å; F391-F403 HydrophobicContact CE2-CE1 4.04Å; F391-F403 HydrophobicContact CZ-CD1 4.38Å; F391-F403 AromaticContact CZ-CE1 3.75Å; F391-F403 HydrophobicContact CZ-CE1 3.75Å; F403-E405 VanDerWaalsContact C-N 3.29Å; F403-E405 VanDerWaalsContact C-OE2 3.32Å; F403-E405 VanDerWaalsContact CA-OE2 3.31Å; F403-E405 WeakPolarHBondContact CA-OE2 3.34Å; F403-E405 PolarHBondContact N-OE2 2.98Å
404C77.3Confident76.1Confident0 Ų073.6 Ų73.60%040%0.398CS..SBendtrans61.436.9-172.4-44.30000113H380 S382 C393 C395 L399 T400H380-C404 PolarHBondContact ND1-O 2.9Å; H380-C404 VanDerWaalsContact ND1-O 3.15Å; S382-C404 WeakPolarHBondContact OG-CB 3.46Å; C393-C404 WeakPolarHBondContact CB-SG 3.33Å; C395-C404 WeakPolarHBondContact CA-SG 3.45Å; C395-C404 HydrophobicContact CB-CB 3.77Å; C395-C404 WeakPolarHBondContact CB-SG 3.02Å; C395-C404 VanDerWaalsContact SG-CA 3.56Å; C395-C404 WeakPolarHBondContact SG-CB 3.33Å; C395-C404 CovalentContact SG-SG 2.04Å; C395-C404 PolarHBondContact SG-SG 2.71Å; L399-C404 HydrophobicContact CB-CB 4.26Å; L399-C404 HydrophobicContact CD1-CB 4.37Å; T400-C404 CarbonylContact O-C 3.35Å; T400-C404 WeakPolarHBondContact O-CA 3.1Å
405E75.1Confident75.7Confident70 Ų7071.5 Ų71.533%0.32739%0.388SS..  trans-91.2-13.4-174.575-77-163.300114.1Q379 T400 G401 Q402 F403Q379-E405 HydrophobicContact CG-CB 4.42Å; T400-E405 PolarHBondContact O-N 2.99Å; G401-E405 VanDerWaalsContact C-OE2 3.29Å; G401-E405 WeakPolarHBondContact CA-OE2 3.41Å; Q402-E405 PolarHBondContact N-OE1 3.22Å; Q402-E405 PolarHBondContact N-OE2 2.99Å; F403-E405 VanDerWaalsContact C-N 3.29Å; F403-E405 VanDerWaalsContact C-OE2 3.32Å; F403-E405 VanDerWaalsContact CA-OE2 3.31Å; F403-E405 WeakPolarHBondContact CA-OE2 3.34Å; F403-E405 PolarHBondContact N-OE2 2.98Å
406I74.7Confident75.6Confident87 Ų8770.2 Ų70.245%0.44638%0.379SS..EExtended strand (participates in β ladder)trans-108.1121-177-50.9180000108.3T400T400-I406 HydrophobicContact CG2-CB 3.77Å; T400-I406 HydrophobicContact CG2-CG2 3.79Å; T400-I406 PolarHBondContact N-O 3.42Å; T400-I406 WeakPolarHBondContact O-CB 3.31Å; T400-I406 PolarHBondContact O-N 3.39Å
407N72.2Confident75.3Confident38 Ų3867.2 Ų67.220%0.20337%0.369CS..EExtended strand (participates in β ladder)trans-72.9141.4166.7-159.845.9000109.7G398 D409 D424 S425 L426G398-N407 PolarHBondContact O-OD1 2.89Å; N407-D409 PolarHBondContact O-N 2.9Å; N407-D424 PolarHBondContact ND2-OD1 2.79Å; N407-D424 PolarHBondContact ND2-OD2 3.44Å; N407-S425 VanDerWaalsContact ND2-C 3.33Å; N407-S425 PolarHBondContact ND2-O 3.5Å; N407-L426 HydrophobicContact CB-CD2 4.4Å; N407-L426 WeakPolarHBondContact OD1-CA 3.06Å
408I76.1Confident75Confident76 Ų7670 Ų7039%0.3938%0.378SS..  trans-77.5119.9169.9-63.4172.6000106.7G398 T400 D410G398-I408 WeakPolarHBondContact O-CB 3.03Å; G398-I408 WeakPolarHBondContact O-CG1 3.29Å; G398-I408 PolarHBondContact O-N 3.22Å; T400-I408 HydrophobicContact CG2-CG1 3.87Å; I408-D410 PolarHBondContact O-N 2.81Å
409D73Confident74.9Confident88 Ų8876.4 Ų76.447%0.47141%0.408SS..  trans-71.296.3178.2-172.5-15.9000109.7N407 C411 E412N407-D409 PolarHBondContact O-N 2.9Å; D409-C411 PolarHBondContact O-N 3.41Å; D409-C411 VanDerWaalsContact OD1-CB 3.29Å; D409-C411 WeakPolarHBondContact OD1-CB 3.27Å; D409-C411 PolarHBondContact OD1-N 2.99Å; D409-E412 PolarHBondContact O-N 2.81Å
410D77Confident74.7Confident53 Ų5376.5 Ų76.528%0.28341%0.41SS..THydrogen-bonded Turntrans-70.6-7.1-178.2-74.8-60000112.8I408 D424 G428 Y429I408-D410 PolarHBondContact O-N 2.81Å; D410-D424 PolarHBondContact N-OD1 3.45Å; D410-G428 WeakPolarHBondContact OD2-CA 3.38Å; D410-G428 PolarHBondContact OD2-N 2.99Å; D410-Y429 HydrophobicContact CB-CD1 3.9Å; D410-Y429 HydrophobicContact CB-CG 4.41Å
411C78.3Confident74.8Confident20 Ų2078.9 Ų78.914%0.13542%0.419CS..THydrogen-bonded Turntrans-86.7-9.7179-68.80000114.7D409 L413 D414 C422 K423 D424D409-C411 PolarHBondContact O-N 3.41Å; D409-C411 VanDerWaalsContact OD1-CB 3.29Å; D409-C411 WeakPolarHBondContact OD1-CB 3.27Å; D409-C411 PolarHBondContact OD1-N 2.99Å; C411-L413 PolarHBondContact O-N 2.88Å; C411-D414 PolarHBondContact O-N 3.42Å; C411-C422 WeakPolarHBondContact CA-SG 3.44Å; C411-C422 HydrophobicContact CB-CB 3.73Å; C411-C422 WeakPolarHBondContact CB-SG 3.01Å; C411-C422 WeakPolarHBondContact SG-CB 3.16Å; C411-C422 CovalentContact SG-SG 2.04Å; C411-C422 PolarHBondContact SG-SG 2.97Å; C411-K423 VanDerWaalsContact SG-C 3.54Å; C411-K423 PolarHBondContact SG-N 3.45Å; C411-D424 PolarHBondContact SG-N 2.83Å; C411-D424 VanDerWaalsContact SG-N 3.42Å
412E78.2Confident75.2Confident169 Ų16979.2 Ų79.279%0.7942%0.416SS*.THydrogen-bonded Turntrans-63.1-11.6-176.4-122-164.4177.600114.7D409D409-E412 PolarHBondContact O-N 2.81Å
413L74.8Confident75.2Confident160 Ų16078.3 Ų78.384%0.83841%0.41SS*.THydrogen-bonded Turntrans-106.313.9-178.3-64177.8000114.2C411C411-L413 PolarHBondContact O-N 2.88Å
414D69.9Low74.7Confident145 Ų14577.3 Ų77.378%0.77541%0.408SS*.  trans4755-174.9-65.7-44.1000113.1C411 C416C411-D414 PolarHBondContact O-N 3.42Å; D414-C416 PolarHBondContact O-N 3.02Å
415P74.1Confident74.4Confident28 Ų2879.4 Ų79.418%0.18242%0.422CS..  trans-72.2-10.2-174.132.4-38.2000114Y429 N441P415-Y429 HydrophobicContact CB-CD1 4.38Å; P415-Y429 HydrophobicContact CB-CD2 4.08Å; P415-Y429 HydrophobicContact CB-CE1 4Å; P415-Y429 HydrophobicContact CB-CE2 3.67Å; P415-Y429 HydrophobicContact CB-CG 4.42Å; P415-Y429 HydrophobicContact CG-CD1 4.1Å; P415-Y429 HydrophobicContact CG-CD2 3.69Å; P415-Y429 HydrophobicContact CG-CE1 4.23Å; P415-Y429 HydrophobicContact CG-CE2 3.83Å; P415-Y429 HydrophobicContact CG-CG 3.83Å; P415-N441 WeakPolarHBondContact O-CB 3.46Å; P415-N441 PolarHBondContact O-ND2 3.49Å
416C78.8Confident73.8Confident21 Ų2181.2 Ų81.214%0.14243%0.433CS..SBendtrans-97.5147.9-179.9-52.50000112.1D414 C422 C431 N441D414-C416 PolarHBondContact O-N 3.02Å; C416-C422 HydrophobicContact CB-CB 4.39Å; C416-C422 VanDerWaalsContact SG-CA 3.56Å; C416-C422 WeakPolarHBondContact SG-CB 3.02Å; C416-C422 VanDerWaalsContact SG-SG 3.6Å; C416-C431 WeakPolarHBondContact CA-SG 3.46Å; C416-C431 HydrophobicContact CB-CB 3.79Å; C416-C431 WeakPolarHBondContact CB-SG 3.36Å; C416-C431 WeakPolarHBondContact SG-CA 3.48Å; C416-C431 WeakPolarHBondContact SG-CB 3.43Å; C416-C431 CovalentContact SG-SG 2.03Å; C416-C431 PolarHBondContact SG-SG 3.27Å; C416-N441 CarbonylContact C-O 3.28Å; C416-N441 WeakPolarHBondContact CA-O 3.41Å
417G69.6Low73.4Confident20 Ų2081.8 Ų81.821%0.20644%0.437CS..PPolyproline II helixtrans-61.3162.2-179.900000113.9L419 S420 N441G417-L419 PolarHBondContact O-N 2.97Å; G417-S420 VanDerWaalsContact O-CB 3.27Å; G417-S420 WeakPolarHBondContact O-CB 3.44Å; G417-S420 PolarHBondContact O-N 2.97Å; G417-N441 PolarHBondContact N-O 3.26Å
418L65.9Low73.2Confident149 Ų14981.1 Ų81.178%0.7844%0.44SS*.THydrogen-bonded Turntrans-51.9138.2-174.7-143.785.1000111.2S420L418-S420 PolarHBondContact O-N 2.94Å; L418-S420 VanDerWaalsContact O-N 3.15Å
419L66.6Low73.3Confident148 Ų14881.4 Ų81.478%0.77544%0.436SS*.THydrogen-bonded Turntrans66.8-1.8-178.3-51.7169.4000116.2G417 A434G417-L419 PolarHBondContact O-N 2.97Å; L419-A434 HydrophobicContact CB-CB 4.22Å
420S72.9Confident73.5Confident20 Ų2081.7 Ų81.714%0.1444%0.438CS..  trans-89.3156177.6-58.80000112.7G417 L418 A434 C442G417-S420 VanDerWaalsContact O-CB 3.27Å; G417-S420 WeakPolarHBondContact O-CB 3.44Å; G417-S420 PolarHBondContact O-N 2.97Å; L418-S420 PolarHBondContact O-N 2.94Å; L418-S420 VanDerWaalsContact O-N 3.15Å; S420-A434 PolarHBondContact OG-N 3.09Å; S420-C442 VanDerWaalsContact OG-CB 3.27Å; S420-C442 WeakPolarHBondContact OG-CB 3.3Å
421I81.1Confident73.8Confident119 Ų11980 Ų8061%0.6143%0.43SS*.EExtended strand (participates in β ladder)trans-102.1114.1-174.2-56.7173.2000110F432I421-F432 HydrophobicContact CB-CB 4.28Å; I421-F432 PolarHBondContact N-O 2.03Å; I421-F432 PolarHBondContact O-N 3.07Å
422C81.5Confident73.8Confident37 Ų3784.5 Ų84.525%0.2545%0.448CS..EExtended strand (participates in β ladder)trans-76.9136.3169.5-164.60000110.9C411 C416C411-C422 WeakPolarHBondContact CA-SG 3.44Å; C411-C422 HydrophobicContact CB-CB 3.73Å; C411-C422 WeakPolarHBondContact CB-SG 3.01Å; C411-C422 WeakPolarHBondContact SG-CB 3.16Å; C411-C422 CovalentContact SG-SG 2.04Å; C411-C422 PolarHBondContact SG-SG 2.97Å; C416-C422 HydrophobicContact CB-CB 4.39Å; C416-C422 VanDerWaalsContact SG-CA 3.56Å; C416-C422 WeakPolarHBondContact SG-CB 3.02Å; C416-C422 VanDerWaalsContact SG-SG 3.6Å
423K80.2Confident73.8Confident126 Ų12678.7 Ų78.755%0.54843%0.426SS..EExtended strand (participates in β ladder)trans-130.2120.9169.7-170.5-175.5178.4-1770110.5C411 N430 F432C411-K423 VanDerWaalsContact SG-C 3.54Å; C411-K423 PolarHBondContact SG-N 3.45Å; K423-N430 PolarHBondContact N-O 2.86Å; K423-N430 PolarHBondContact O-N 2.03Å; K423-F432 HydrophobicContact CB-CD2 4.04Å; K423-F432 HydrophobicContact CB-CE2 3.65Å; K423-F432 HydrophobicContact CD-CE2 3.73Å; K423-F432 HydrophobicContact CD-CZ 4.37Å; K423-F432 HydrophobicContact CG-CE2 4.33Å
424D72.5Confident73.6Confident50 Ų5071.9 Ų71.927%0.26739%0.392SS..EExtended strand (participates in β ladder)trans-58.3147.6174-176.241.1000112.3N407 D410 C411N407-D424 PolarHBondContact ND2-OD1 2.79Å; N407-D424 PolarHBondContact ND2-OD2 3.44Å; D410-D424 PolarHBondContact N-OD1 3.45Å; C411-D424 PolarHBondContact SG-N 2.83Å; C411-D424 VanDerWaalsContact SG-N 3.42Å
425S69.1Low73.4Confident44 Ų4469.5 Ų69.531%0.30839%0.385SS..EExtended strand (participates in β ladder)trans-149.8162.2176.7-65.10000110.3N407 N427 G428N407-S425 VanDerWaalsContact ND2-C 3.33Å; N407-S425 PolarHBondContact ND2-O 3.5Å; S425-N427 PolarHBondContact O-N 3.39Å; S425-G428 CarbonylContact C-O 3.45Å; S425-G428 VanDerWaalsContact C-O 3.3Å; S425-G428 VanDerWaalsContact CA-O 3.26Å; S425-G428 WeakPolarHBondContact CA-O 3.36Å; S425-G428 WeakPolarHBondContact CB-O 3.31Å; S425-G428 PolarHBondContact N-O 3.35Å; S425-G428 PolarHBondContact O-N 3.1Å
426L64.4Low73Confident107 Ų10768.6 Ų68.656%0.5638%0.38SS*.THydrogen-bonded Turntrans-64107.7-178.7-73160.5000110.4L399 N407L399-L426 HydrophobicContact CD2-CD2 3.66Å; N407-L426 HydrophobicContact CB-CD2 4.4Å; N407-L426 WeakPolarHBondContact OD1-CA 3.06Å
427N65.8Low72.8Confident99 Ų9969.6 Ų69.653%0.52938%0.382SS..THydrogen-bonded Turntrans65.749.5-175.4-16944.5000115.2P397 G398 S425P397-N427 WeakPolarHBondContact CB-OD1 3.37Å; P397-N427 WeakPolarHBondContact O-CB 3.4Å; P397-N427 PolarHBondContact O-OD1 3.2Å; P397-N427 VanDerWaalsContact O-OD1 3.12Å; G398-N427 PolarHBondContact N-OD1 3.32Å; S425-N427 PolarHBondContact O-N 3.39Å
428G68.6Low72.8Confident25 Ų2573 Ų7326%0.25840%0.395SS..EExtended strand (participates in β ladder)trans149.2162.717000000112.7D410 S425D410-G428 WeakPolarHBondContact OD2-CA 3.38Å; D410-G428 PolarHBondContact OD2-N 2.99Å; S425-G428 CarbonylContact C-O 3.45Å; S425-G428 VanDerWaalsContact C-O 3.3Å; S425-G428 VanDerWaalsContact CA-O 3.26Å; S425-G428 WeakPolarHBondContact CA-O 3.36Å; S425-G428 WeakPolarHBondContact CB-O 3.31Å; S425-G428 PolarHBondContact N-O 3.35Å; S425-G428 PolarHBondContact O-N 3.1Å
429Y77.1Confident72.8Confident81 Ų8167.2 Ų67.232%0.31837%0.371SS..EExtended strand (participates in β ladder)trans-96.2157173.459.5-80.7000111.8D410 P415 C431 N441D410-Y429 HydrophobicContact CB-CD1 3.9Å; D410-Y429 HydrophobicContact CB-CG 4.41Å; P415-Y429 HydrophobicContact CB-CD1 4.38Å; P415-Y429 HydrophobicContact CB-CD2 4.08Å; P415-Y429 HydrophobicContact CB-CE1 4Å; P415-Y429 HydrophobicContact CB-CE2 3.67Å; P415-Y429 HydrophobicContact CB-CG 4.42Å; P415-Y429 HydrophobicContact CG-CD1 4.1Å; P415-Y429 HydrophobicContact CG-CD2 3.69Å; P415-Y429 HydrophobicContact CG-CE1 4.23Å; P415-Y429 HydrophobicContact CG-CE2 3.83Å; P415-Y429 HydrophobicContact CG-CG 3.83Å; Y429-C431 VanDerWaalsContact CD2-SG 3.6Å; Y429-N441 PolarHBondContact OH-ND2 3.3Å; Y429-N441 PolarHBondContact OH-OD1 3.31Å; Y429-N441 VanDerWaalsContact OH-OD1 3.14Å
430N76.9Confident73.1Confident95 Ų9567.2 Ų67.251%0.50837%0.372SS..EExtended strand (participates in β ladder)trans-117.9125.6165-101.7-57.5000109.8K423 F432K423-N430 PolarHBondContact N-O 2.86Å; K423-N430 PolarHBondContact O-N 2.03Å; N430-F432 HydrophobicContact CB-CE2 4.46Å
431C82.8Confident73.3Confident18 Ų1868.5 Ų68.512%0.12238%0.377CS..EExtended strand (participates in β ladder)trans-90.2118.2171.9-61.80000110.4C416 Y429 C442C416-C431 WeakPolarHBondContact CA-SG 3.46Å; C416-C431 HydrophobicContact CB-CB 3.79Å; C416-C431 WeakPolarHBondContact CB-SG 3.36Å; C416-C431 WeakPolarHBondContact SG-CA 3.48Å; C416-C431 WeakPolarHBondContact SG-CB 3.43Å; C416-C431 CovalentContact SG-SG 2.03Å; C416-C431 PolarHBondContact SG-SG 3.27Å; Y429-C431 VanDerWaalsContact CD2-SG 3.6Å; C431-C442 WeakPolarHBondContact CB-SG 3.04Å
432F79.3Confident73.1Confident113 Ų11362.9 Ų62.950%0.49635%0.348SS..EExtended strand (participates in β ladder)trans-88.7104166.2-65.8-83.7000108.2I421 K423 N430I421-F432 HydrophobicContact CB-CB 4.28Å; I421-F432 PolarHBondContact N-O 2.03Å; I421-F432 PolarHBondContact O-N 3.07Å; K423-F432 HydrophobicContact CB-CD2 4.04Å; K423-F432 HydrophobicContact CB-CE2 3.65Å; K423-F432 HydrophobicContact CD-CE2 3.73Å; K423-F432 HydrophobicContact CD-CZ 4.37Å; K423-F432 HydrophobicContact CG-CE2 4.33Å; N430-F432 HydrophobicContact CB-CE2 4.46Å
433C77.8Confident72.7Confident48 Ų4866.5 Ų66.532%0.32436%0.362SS..PPolyproline II helixtrans-65141.7-175.1-530000111.9F437 C442C433-F437 HydrophobicContact CB-CB 4.2Å; C433-F437 WeakPolarHBondContact CB-O 3.08Å; C433-C442 WeakPolarHBondContact CA-SG 3.04Å; C433-C442 HydrophobicContact CB-CB 3.65Å; C433-C442 WeakPolarHBondContact CB-SG 3.03Å; C433-C442 PolarHBondContact N-SG 3.21Å; C433-C442 VanDerWaalsContact SG-CA 3.53Å; C433-C442 WeakPolarHBondContact SG-CB 3.31Å; C433-C442 CovalentContact SG-SG 2.03Å; C433-C442 PolarHBondContact SG-SG 2.68Å
434A70.8Confident72.4Confident17 Ų1764.5 Ų64.514%0.1436%0.356CS..PPolyproline II helixtrans-56.1147.4161.600000109.2L419 S420 G436 F437L419-A434 HydrophobicContact CB-CB 4.22Å; S420-A434 PolarHBondContact OG-N 3.09Å; A434-G436 PolarHBondContact O-N 3.27Å; A434-F437 HydrophobicContact CB-CD2 4.05Å; A434-F437 PolarHBondContact O-N 3.32Å; A434-F437 VanDerWaalsContact O-N 3.07Å
435P66.6Low72.2Confident95 Ų9566.3 Ų66.362%0.61736%0.363SS*.THydrogen-bonded Turntrans-48135.8167-25.635.3000110N465P435-N465 VanDerWaalsContact C-CG 3.48Å; P435-N465 WeakPolarHBondContact CA-OD1 3.25Å; P435-N465 HydrophobicContact CB-CB 4.22Å; P435-N465 WeakPolarHBondContact CB-OD1 3.46Å; P435-N465 WeakPolarHBondContact O-CB 3.44Å
436G65.1Low72.3Confident8 Ų866 Ų668%0.08236%0.359CS..THydrogen-bonded Turntrans86.42.9-174.800000115.8A434 V446 N465A434-G436 PolarHBondContact O-N 3.27Å; G436-V446 PolarHBondContact O-N 2.04Å; G436-N465 PolarHBondContact N-OD1 3.38Å
437F75.3Confident72.7Confident42 Ų4263.9 Ų63.918%0.18435%0.348CS..EExtended strand (participates in β ladder)trans-126.8142.2178.2-67.4-95.2000112.5C433 A434 C442 I444 E445 L464C433-F437 HydrophobicContact CB-CB 4.2Å; C433-F437 WeakPolarHBondContact CB-O 3.08Å; A434-F437 HydrophobicContact CB-CD2 4.05Å; A434-F437 PolarHBondContact O-N 3.32Å; A434-F437 VanDerWaalsContact O-N 3.07Å; F437-C442 HydrophobicContact CB-CB 4.35Å; F437-I444 CarbonylContact C-O 3.54Å; F437-I444 WeakPolarHBondContact CA-O 3.27Å; F437-E445 HydrophobicContact CD1-CB 4.31Å; F437-E445 HydrophobicContact CE1-CB 4.01Å; F437-L464 HydrophobicContact CE2-CD2 3.87Å; F437-L464 HydrophobicContact CZ-CD2 3.62Å
438I69.6Low73.3Confident92 Ų9260.9 Ų60.947%0.47233%0.331SS..EExtended strand (participates in β ladder)trans-138.3-178.3177.360.4171.5000110.7C442 E443 I444 V446I438-C442 CarbonylContact O-C 3.49Å; I438-C442 VanDerWaalsContact O-CA 3.29Å; I438-C442 WeakPolarHBondContact O-CA 2.98Å; I438-E443 PolarHBondContact O-N 3.17Å; I438-I444 HydrophobicContact CG1-CB 4.09Å; I438-I444 HydrophobicContact CG1-CG2 4.26Å; I438-I444 PolarHBondContact N-O 3.23Å; I438-I444 WeakPolarHBondContact O-CB 3.48Å; I438-I444 PolarHBondContact O-N 3.33Å; I438-I444 VanDerWaalsContact O-O 3.09Å; I438-V446 HydrophobicContact CB-CG2 4.09Å; I438-V446 HydrophobicContact CD1-CG2 4.03Å; I438-V446 HydrophobicContact CG1-CG2 3.72Å; I438-V446 HydrophobicContact CG2-CG2 3.49Å; I438-V446 VanDerWaalsContact CG2-CG2 3.49Å
439G65.9Low73.7Confident28 Ų2860.6 Ų60.629%0.28933%0.325SS..SBendtrans98.3159.1-168.900000110.8N441 C442 E443G439-N441 PolarHBondContact O-N 3.03Å; G439-C442 PolarHBondContact O-N 3.12Å; G439-C442 VanDerWaalsContact O-N 3.11Å; G439-E443 VanDerWaalsContact C-OE2 3.3Å; G439-E443 WeakPolarHBondContact CA-OE2 3.12Å
440N72.4Confident73.6Confident147 Ų14763.7 Ų63.779%0.78635%0.347SS*.THydrogen-bonded Turntrans-66.4-22.7-175.8-67.2-20.7000111.9E443N440-E443 PolarHBondContact N-OE2 2.68Å
441N77.3Confident73.3Confident47 Ų4763.4 Ų63.425%0.25135%0.352SS..THydrogen-bonded Turntrans-113.212.3177.8-70.635.8000111.2P415 C416 G417 Y429 G439 E443P415-N441 WeakPolarHBondContact O-CB 3.46Å; P415-N441 PolarHBondContact O-ND2 3.49Å; C416-N441 CarbonylContact C-O 3.28Å; C416-N441 WeakPolarHBondContact CA-O 3.41Å; G417-N441 PolarHBondContact N-O 3.26Å; Y429-N441 PolarHBondContact OH-ND2 3.3Å; Y429-N441 PolarHBondContact OH-OD1 3.31Å; Y429-N441 VanDerWaalsContact OH-OD1 3.14Å; G439-N441 PolarHBondContact O-N 3.03Å; N441-E443 VanDerWaalsContact C-OE2 3.23Å; N441-E443 VanDerWaalsContact CA-OE2 3.27Å; N441-E443 WeakPolarHBondContact CA-OE2 3.18Å; N441-E443 HydrophobicContact CB-CB 4.39Å; N441-E443 WeakPolarHBondContact CB-OE2 3.43Å; N441-E443 PolarHBondContact N-OE2 3.17Å; N441-E443 PolarHBondContact O-N 3.09Å
442C76.3Confident72.9Confident1 Ų172.9 Ų72.91%0.00739%0.385CS..SBendtrans55.332.2-174.1-46.80000113.2S420 C431 C433 F437 I438 G439S420-C442 VanDerWaalsContact OG-CB 3.27Å; S420-C442 WeakPolarHBondContact OG-CB 3.3Å; C431-C442 WeakPolarHBondContact CB-SG 3.04Å; C433-C442 WeakPolarHBondContact CA-SG 3.04Å; C433-C442 HydrophobicContact CB-CB 3.65Å; C433-C442 WeakPolarHBondContact CB-SG 3.03Å; C433-C442 PolarHBondContact N-SG 3.21Å; C433-C442 VanDerWaalsContact SG-CA 3.53Å; C433-C442 WeakPolarHBondContact SG-CB 3.31Å; C433-C442 CovalentContact SG-SG 2.03Å; C433-C442 PolarHBondContact SG-SG 2.68Å; F437-C442 HydrophobicContact CB-CB 4.35Å; I438-C442 CarbonylContact O-C 3.49Å; I438-C442 VanDerWaalsContact O-CA 3.29Å; I438-C442 WeakPolarHBondContact O-CA 2.98Å; G439-C442 PolarHBondContact O-N 3.12Å; G439-C442 VanDerWaalsContact O-N 3.11Å
443E74.2Confident72.6Confident113 Ų11368.9 Ų68.953%0.52837%0.371SS..  trans-86.8-8-173.474.9-78.1-164.900113.7I438 G439 N440 N441I438-E443 PolarHBondContact O-N 3.17Å; G439-E443 VanDerWaalsContact C-OE2 3.3Å; G439-E443 WeakPolarHBondContact CA-OE2 3.12Å; N440-E443 PolarHBondContact N-OE2 2.68Å; N441-E443 VanDerWaalsContact C-OE2 3.23Å; N441-E443 VanDerWaalsContact CA-OE2 3.27Å; N441-E443 WeakPolarHBondContact CA-OE2 3.18Å; N441-E443 HydrophobicContact CB-CB 4.39Å; N441-E443 WeakPolarHBondContact CB-OE2 3.43Å; N441-E443 PolarHBondContact N-OE2 3.17Å; N441-E443 PolarHBondContact O-N 3.09Å
444I72.9Confident72.7Confident85 Ų8567.3 Ų67.344%0.43636%0.36SS..EExtended strand (participates in β ladder)trans-114.9114.5-175.8-46.9178.6000107.8F437 I438F437-I444 CarbonylContact C-O 3.54Å; F437-I444 WeakPolarHBondContact CA-O 3.27Å; I438-I444 HydrophobicContact CG1-CB 4.09Å; I438-I444 HydrophobicContact CG1-CG2 4.26Å; I438-I444 PolarHBondContact N-O 3.23Å; I438-I444 WeakPolarHBondContact O-CB 3.48Å; I438-I444 PolarHBondContact O-N 3.33Å; I438-I444 VanDerWaalsContact O-O 3.09Å
445E67.7Low72.9Confident88 Ų8872 Ų7241%0.41138%0.379SS..EExtended strand (participates in β ladder)trans-61.9135.4163.9177.8-170.6-125.900109.2F437 N447 L464F437-E445 HydrophobicContact CD1-CB 4.31Å; F437-E445 HydrophobicContact CE1-CB 4.01Å; E445-N447 PolarHBondContact O-N 3.04Å; E445-L464 WeakPolarHBondContact OE1-CD2 3.37Å
446V71.9Confident72.9Confident37 Ų3770.2 Ų70.222%0.22436%0.364CS..  trans-73.8112.4171.1179.50000107.5G436 I438 E448G436-V446 PolarHBondContact O-N 2.04Å; I438-V446 HydrophobicContact CB-CG2 4.09Å; I438-V446 HydrophobicContact CD1-CG2 4.03Å; I438-V446 HydrophobicContact CG1-CG2 3.72Å; I438-V446 HydrophobicContact CG2-CG2 3.49Å; I438-V446 VanDerWaalsContact CG2-CG2 3.49Å; V446-E448 HydrophobicContact CG1-CG 4.04Å; V446-E448 PolarHBondContact O-N 3.5Å; V446-E448 VanDerWaalsContact O-N 3.09Å
447N72Confident73.2Confident62 Ų6273 Ų7333%0.33239%0.393SS..  trans-77.292.8165.4-175.5-84.4000108.4E445 C449 L450 D462E445-N447 PolarHBondContact O-N 3.04Å; N447-C449 PolarHBondContact O-N 3.43Å; N447-C449 WeakPolarHBondContact OD1-CB 3.39Å; N447-C449 PolarHBondContact OD1-N 3.38Å; N447-L450 HydrophobicContact CB-CD1 4.14Å; N447-L450 HydrophobicContact CB-CG 4.1Å; N447-L450 WeakPolarHBondContact O-CB 3.19Å; N447-L450 PolarHBondContact O-N 2.81Å; N447-L450 VanDerWaalsContact O-N 3.12Å; N447-L450 WeakPolarHBondContact OD1-CG 3.47Å; N447-L450 PolarHBondContact OD1-N 2.67Å; N447-D462 WeakPolarHBondContact CA-OD1 3.47Å; N447-D462 VanDerWaalsContact CA-OD2 3.3Å; N447-D462 WeakPolarHBondContact CA-OD2 3.47Å; N447-D462 WeakPolarHBondContact CB-OD2 3.32Å; N447-D462 VanDerWaalsContact CG-CG 3.47Å; N447-D462 VanDerWaalsContact CG-OD1 3.23Å; N447-D462 VanDerWaalsContact CG-OD2 3.25Å; N447-D462 PolarHBondContact ND2-OD1 2.82Å; N447-D462 PolarHBondContact ND2-OD2 2.84Å
448E79.7Confident73.3Confident36 Ų3671.6 Ų71.617%0.16839%0.391CS..G310 helixtrans-59.6-26.5-179.7-7790.8-163.800111.7V446 L450 S451 D462 S466 F467V446-E448 HydrophobicContact CG1-CG 4.04Å; V446-E448 PolarHBondContact O-N 3.5Å; V446-E448 VanDerWaalsContact O-N 3.09Å; E448-L450 VanDerWaalsContact C-N 3.25Å; E448-L450 PolarHBondContact O-N 3.41Å; E448-S451 WeakPolarHBondContact O-CB 3.32Å; E448-S451 PolarHBondContact O-N 3.29Å; E448-S451 VanDerWaalsContact O-N 3.17Å; E448-S451 PolarHBondContact O-OG 2.89Å; E448-D462 PolarHBondContact N-OD1 3.36Å; E448-S466 PolarHBondContact OE2-N 2.86Å; E448-F467 HydrophobicContact CB-CB 4.17Å; E448-F467 HydrophobicContact CB-CD1 3.7Å; E448-F467 HydrophobicContact CB-CG 4.31Å; E448-F467 HydrophobicContact CG-CD1 4.41Å
449C76.8Confident74Confident20 Ų2070.8 Ų70.814%0.13539%0.393CS..G310 helixtrans-64-19.1176-71.70000115.7N447 S451 R452 C460 D462N447-C449 PolarHBondContact O-N 3.43Å; N447-C449 WeakPolarHBondContact OD1-CB 3.39Å; N447-C449 PolarHBondContact OD1-N 3.38Å; C449-S451 PolarHBondContact O-N 3.49Å; C449-R452 PolarHBondContact O-N 2.92Å; C449-C460 WeakPolarHBondContact CA-SG 3.45Å; C449-C460 HydrophobicContact CB-CB 3.61Å; C449-C460 WeakPolarHBondContact CB-SG 3.29Å; C449-C460 WeakPolarHBondContact SG-CB 3.46Å; C449-C460 CovalentContact SG-SG 2.03Å; C449-C460 PolarHBondContact SG-SG 3.2Å; C449-D462 PolarHBondContact N-OD1 3.06Å
450L74.6Confident74.8Confident146 Ų14671.3 Ų71.376%0.76439%0.392SS*.G310 helixtrans-62.8-22.5172.9-74.5175.6000113N447 E448 R452N447-L450 HydrophobicContact CB-CD1 4.14Å; N447-L450 HydrophobicContact CB-CG 4.1Å; N447-L450 WeakPolarHBondContact O-CB 3.19Å; N447-L450 PolarHBondContact O-N 2.81Å; N447-L450 VanDerWaalsContact O-N 3.12Å; N447-L450 WeakPolarHBondContact OD1-CG 3.47Å; N447-L450 PolarHBondContact OD1-N 2.67Å; E448-L450 VanDerWaalsContact C-N 3.25Å; E448-L450 PolarHBondContact O-N 3.41Å; L450-R452 PolarHBondContact O-N 3.24Å
451S71.4Confident75.3Confident89 Ų8968.3 Ų68.362%0.62238%0.375SS*.G310 helixtrans-72.1-8.5174.167.60000113.7E448 C449 P453E448-S451 WeakPolarHBondContact O-CB 3.32Å; E448-S451 PolarHBondContact O-N 3.29Å; E448-S451 VanDerWaalsContact O-N 3.17Å; E448-S451 PolarHBondContact O-OG 2.89Å; C449-S451 PolarHBondContact O-N 3.49Å; S451-P453 WeakPolarHBondContact OG-CD 3.27Å
452R72.8Confident75.3Confident217 Ų21768.1 Ų68.182%0.81937%0.374SS*.  trans53.853-172.6-49.8-176.973-1711.6112.7C449 L450 C454C449-R452 PolarHBondContact O-N 2.92Å; L450-R452 PolarHBondContact O-N 3.24Å; R452-C454 PolarHBondContact O-N 3.18Å
453P74.6Confident75.3Confident29 Ų2972.5 Ų72.519%0.18839%0.394CS..  trans-81.3-13.1-169.136.1-37.7000114.1S451 F467S451-P453 WeakPolarHBondContact OG-CD 3.27Å; P453-F467 HydrophobicContact CB-CD2 4.16Å; P453-F467 HydrophobicContact CB-CE1 4.08Å; P453-F467 HydrophobicContact CB-CE2 3.43Å; P453-F467 VanDerWaalsContact CB-CE2 3.43Å; P453-F467 HydrophobicContact CB-CZ 3.38Å; P453-F467 HydrophobicContact CG-CD1 4.15Å; P453-F467 HydrophobicContact CG-CD2 3.43Å; P453-F467 VanDerWaalsContact CG-CD2 3.43Å; P453-F467 HydrophobicContact CG-CE1 4Å; P453-F467 HydrophobicContact CG-CE2 3.24Å; P453-F467 HydrophobicContact CG-CG 3.88Å; P453-F467 HydrophobicContact CG-CZ 3.55Å
454C78.4Confident75.2Confident15 Ų1573 Ų7310%0.10140%0.4CS..  trans-83.7116.4172.7-52.20000109.3R452 C460 C469R452-C454 PolarHBondContact O-N 3.18Å; C454-C460 HydrophobicContact CB-CB 4.36Å; C454-C460 WeakPolarHBondContact SG-CA 3.4Å; C454-C460 WeakPolarHBondContact SG-CB 3.47Å; C454-C460 VanDerWaalsContact SG-SG 3.68Å; C454-C469 WeakPolarHBondContact CA-SG 3.49Å; C454-C469 HydrophobicContact CB-CB 3.76Å; C454-C469 WeakPolarHBondContact CB-SG 3.38Å; C454-C469 WeakPolarHBondContact SG-CA 3.29Å; C454-C469 WeakPolarHBondContact SG-CB 3.44Å; C454-C469 CovalentContact SG-SG 2.03Å; C454-C469 PolarHBondContact SG-SG 2.03Å
455E76.2Confident74.9Confident115 Ų11573 Ų7354%0.53740%0.401SS..  trans-76.1173.5177.9-59.9-159.9167.100111.1G457 G458 F479E455-G457 PolarHBondContact O-N 2.72Å; E455-G458 PolarHBondContact O-N 3.48Å; E455-F479 PolarHBondContact N-O 3.03Å
456N67Low74.9Confident57 Ų5771.5 Ų71.531%0.30540%0.4SS..THydrogen-bonded Turntrans52.839.9168-52.7-47.1000113.6G458 I475 C480 L502 H503N456-G458 PolarHBondContact O-N 2.79Å; N456-G458 VanDerWaalsContact O-N 3.16Å; N456-I475 HydrophobicContact CB-CD1 4.02Å; N456-C480 PolarHBondContact ND2-O 3.37Å; N456-L502 HydrophobicContact CB-CD2 4.03Å; N456-L502 WeakPolarHBondContact ND2-CD2 3.35Å; N456-L502 VanDerWaalsContact OD1-CD2 3.28Å; N456-L502 WeakPolarHBondContact OD1-CD2 3.02Å; N456-H503 WeakPolarHBondContact CB-NE2 3.02Å; N456-H503 PolarHBondContact O-CE1 2.04Å; N456-H503 PolarHBondContact O-NE2 3.12Å
457G70.4Confident75.3Confident67 Ų6772.2 Ų72.269%0.69140%0.4SS*.THydrogen-bonded Turntrans66.216.5178.100000115.3E455E455-G457 PolarHBondContact O-N 2.72Å
458G77.3Confident75.6Confident13 Ų1371.7 Ų71.713%0.13440%0.401CS..  trans-55.1136.6168.500000112.2E455 N456 C460E455-G458 PolarHBondContact O-N 3.48Å; N456-G458 PolarHBondContact O-N 2.79Å; N456-G458 VanDerWaalsContact O-N 3.16Å; G458-C460 PolarHBondContact O-N 2.82Å
459S83.8Confident75.7Confident75 Ų7570.8 Ų70.852%0.52440%0.399SS..EExtended strand (participates in β ladder)trans-81109.7173.9-98.80000109.1I461 D470S459-I461 PolarHBondContact O-N 3.3Å; S459-D470 PolarHBondContact N-O 2.82Å; S459-D470 PolarHBondContact O-N 2.85Å
460C82.9Confident76Confident38 Ų3874.8 Ų74.826%0.25742%0.419SS..EExtended strand (participates in β ladder)trans-72.9125.9175.3-166.50000111C449 C454 G458C449-C460 WeakPolarHBondContact CA-SG 3.45Å; C449-C460 HydrophobicContact CB-CB 3.61Å; C449-C460 WeakPolarHBondContact CB-SG 3.29Å; C449-C460 WeakPolarHBondContact SG-CB 3.46Å; C449-C460 CovalentContact SG-SG 2.03Å; C449-C460 PolarHBondContact SG-SG 3.2Å; C454-C460 HydrophobicContact CB-CB 4.36Å; C454-C460 WeakPolarHBondContact SG-CA 3.4Å; C454-C460 WeakPolarHBondContact SG-CB 3.47Å; C454-C460 VanDerWaalsContact SG-SG 3.68Å; G458-C460 PolarHBondContact O-N 2.82Å
461I82.8Confident76.2Confident85 Ų8569.4 Ų69.444%0.43639%0.393SS..EExtended strand (participates in β ladder)trans-108.7125.2173.5-56.4175.9000107.7S459 F467 S468 D470S459-I461 PolarHBondContact O-N 3.3Å; I461-F467 WeakPolarHBondContact O-CA 3.46Å; I461-S468 WeakPolarHBondContact CB-O 3.02Å; I461-S468 PolarHBondContact N-O 3.02Å; I461-S468 PolarHBondContact O-N 3.23Å; I461-D470 HydrophobicContact CD1-CB 3.98Å; I461-D470 HydrophobicContact CG1-CB 4.49Å
462D77.8Confident76.1Confident43 Ų4367.2 Ų67.223%0.2338%0.377CS..EExtended strand (participates in β ladder)trans-77.3131.6-179.4-141.348.9000110.1N447 E448 C449N447-D462 WeakPolarHBondContact CA-OD1 3.47Å; N447-D462 VanDerWaalsContact CA-OD2 3.3Å; N447-D462 WeakPolarHBondContact CA-OD2 3.47Å; N447-D462 WeakPolarHBondContact CB-OD2 3.32Å; N447-D462 VanDerWaalsContact CG-CG 3.47Å; N447-D462 VanDerWaalsContact CG-OD1 3.23Å; N447-D462 VanDerWaalsContact CG-OD2 3.25Å; N447-D462 PolarHBondContact ND2-OD1 2.82Å; N447-D462 PolarHBondContact ND2-OD2 2.84Å; E448-D462 PolarHBondContact N-OD1 3.36Å; C449-D462 PolarHBondContact N-OD1 3.06Å
463E76.8Confident75.8Confident93 Ų9361.4 Ų61.444%0.43538%0.375SS..EExtended strand (participates in β ladder)trans-129.5165.5174.4-59.4-171.5177.600109.5N465 S466 S468E463-N465 PolarHBondContact O-N 2.88Å; E463-S466 CarbonylContact C-O 3.56Å; E463-S466 VanDerWaalsContact CA-O 3.26Å; E463-S466 WeakPolarHBondContact CA-O 3.04Å; E463-S466 WeakPolarHBondContact CB-O 3.4Å; E463-S466 PolarHBondContact N-O 2.03Å; E463-S466 PolarHBondContact O-N 3.46Å; E463-S468 WeakPolarHBondContact OE1-CB 3.44Å
464L71.6Confident75.2Confident123 Ų12360.4 Ų60.464%0.64437%0.37SS*.THydrogen-bonded Turntrans-69.4110-177.9-78.8157.8000110.9F437 E445 S466F437-L464 HydrophobicContact CE2-CD2 3.87Å; F437-L464 HydrophobicContact CZ-CD2 3.62Å; E445-L464 WeakPolarHBondContact OE1-CD2 3.37Å; L464-S466 VanDerWaalsContact C-N 3.26Å; L464-S466 PolarHBondContact O-N 2.87Å
465N66.3Low74.9Confident86 Ų8660.1 Ų60.146%0.4637%0.368SS..THydrogen-bonded Turntrans6229.8-176.5-176.271.5000113.4P435 G436 E463P435-N465 VanDerWaalsContact C-CG 3.48Å; P435-N465 WeakPolarHBondContact CA-OD1 3.25Å; P435-N465 HydrophobicContact CB-CB 4.22Å; P435-N465 WeakPolarHBondContact CB-OD1 3.46Å; P435-N465 WeakPolarHBondContact O-CB 3.44Å; G436-N465 PolarHBondContact N-OD1 3.38Å; E463-N465 PolarHBondContact O-N 2.88Å
466S68.1Low74.7Confident56 Ų5658 Ų5839%0.39236%0.363SS..EExtended strand (participates in β ladder)trans-165.6162.6-178.4-168.70000109E448 E463 L464E448-S466 PolarHBondContact OE2-N 2.86Å; E463-S466 CarbonylContact C-O 3.56Å; E463-S466 VanDerWaalsContact CA-O 3.26Å; E463-S466 WeakPolarHBondContact CA-O 3.04Å; E463-S466 WeakPolarHBondContact CB-O 3.4Å; E463-S466 PolarHBondContact N-O 2.03Å; E463-S466 PolarHBondContact O-N 3.46Å; L464-S466 VanDerWaalsContact C-N 3.26Å; L464-S466 PolarHBondContact O-N 2.87Å
467F79.6Confident74.7Confident51 Ų5156.5 Ų56.522%0.22436%0.36CS..EExtended strand (participates in β ladder)trans-131.6158.816761.5-84.5000109.5E448 P453 I461 F479E448-F467 HydrophobicContact CB-CB 4.17Å; E448-F467 HydrophobicContact CB-CD1 3.7Å; E448-F467 HydrophobicContact CB-CG 4.31Å; E448-F467 HydrophobicContact CG-CD1 4.41Å; P453-F467 HydrophobicContact CB-CD2 4.16Å; P453-F467 HydrophobicContact CB-CE1 4.08Å; P453-F467 HydrophobicContact CB-CE2 3.43Å; P453-F467 VanDerWaalsContact CB-CE2 3.43Å; P453-F467 HydrophobicContact CB-CZ 3.38Å; P453-F467 HydrophobicContact CG-CD1 4.15Å; P453-F467 HydrophobicContact CG-CD2 3.43Å; P453-F467 VanDerWaalsContact CG-CD2 3.43Å; P453-F467 HydrophobicContact CG-CE1 4Å; P453-F467 HydrophobicContact CG-CE2 3.24Å; P453-F467 HydrophobicContact CG-CG 3.88Å; P453-F467 HydrophobicContact CG-CZ 3.55Å; I461-F467 WeakPolarHBondContact O-CA 3.46Å; F467-F479 AromaticContact CE2-CD1 3.67Å; F467-F479 HydrophobicContact CE2-CD1 3.67Å; F467-F479 AromaticContact CE2-CE1 3.72Å; F467-F479 HydrophobicContact CE2-CE1 3.72Å; F467-F479 AromaticContact CZ-CD1 3.82Å; F467-F479 HydrophobicContact CZ-CD1 3.82Å; F467-F479 AromaticContact CZ-CE1 3.46Å; F467-F479 HydrophobicContact CZ-CE1 3.46Å; F467-F479 VanDerWaalsContact CZ-CE1 3.46Å
468S77.8Confident74.9Confident51 Ų5159.5 Ų59.536%0.35736%0.361SS..EExtended strand (participates in β ladder)trans-129.8129.3-179.4-172.80000108.8I461 E463I461-S468 WeakPolarHBondContact CB-O 3.02Å; I461-S468 PolarHBondContact N-O 3.02Å; I461-S468 PolarHBondContact O-N 3.23Å; E463-S468 WeakPolarHBondContact OE1-CB 3.44Å
469C82.9Confident75Confident18 Ų1863.6 Ų63.612%0.12238%0.375CS..EExtended strand (participates in β ladder)trans-95.4114.1-178.3-64.10000110.6C454 C471 N478 C480C454-C469 WeakPolarHBondContact CA-SG 3.49Å; C454-C469 HydrophobicContact CB-CB 3.76Å; C454-C469 WeakPolarHBondContact CB-SG 3.38Å; C454-C469 WeakPolarHBondContact SG-CA 3.29Å; C454-C469 WeakPolarHBondContact SG-CB 3.44Å; C454-C469 CovalentContact SG-SG 2.03Å; C454-C469 PolarHBondContact SG-SG 2.03Å; C469-C471 PolarHBondContact O-N 3.46Å; C469-N478 PolarHBondContact SG-O 3.32Å; C469-C480 VanDerWaalsContact CB-SG 3.54Å
470D81.9Confident74.6Confident104 Ų10460 Ų6056%0.55635%0.35SS*.EExtended strand (participates in β ladder)trans-78.698168.6-173.629.4000108.7S459 I461 P472S459-D470 PolarHBondContact N-O 2.82Å; S459-D470 PolarHBondContact O-N 2.85Å; I461-D470 HydrophobicContact CD1-CB 3.98Å; I461-D470 HydrophobicContact CG1-CB 4.49Å; D470-P472 WeakPolarHBondContact O-CD 3.21Å
471C79.2Confident74Confident33 Ų3362.1 Ų62.122%0.22336%0.356CS..  trans-80129.3-174.3-57.90000111.8C469 I475 C480C469-C471 PolarHBondContact O-N 3.46Å; C471-I475 HydrophobicContact CB-CD1 4.26Å; C471-I475 HydrophobicContact CB-CG1 4.15Å; C471-C480 WeakPolarHBondContact CA-SG 3.37Å; C471-C480 HydrophobicContact CB-CB 3.94Å; C471-C480 WeakPolarHBondContact CB-SG 3.36Å; C471-C480 WeakPolarHBondContact SG-CA 2.99Å; C471-C480 WeakPolarHBondContact SG-CB 3.02Å; C471-C480 CovalentContact SG-SG 2.04Å; C471-C480 PolarHBondContact SG-SG 2.84Å
472P70.9Confident73.2Confident43 Ų4361.4 Ų61.428%0.27936%0.355SS..  trans-45.7153.8164.6-31.232000113.8D470 G474 I475D470-P472 WeakPolarHBondContact O-CD 3.21Å; P472-G474 PolarHBondContact O-N 3.22Å; P472-I475 HydrophobicContact CB-CD1 3.98Å; P472-I475 HydrophobicContact CB-CG1 4.18Å; P472-I475 HydrophobicContact CG-CD1 3.95Å; P472-I475 WeakPolarHBondContact O-CG1 3.45Å; P472-I475 PolarHBondContact O-N 3.17Å
473A65.9Low72.3Confident94 Ų9461 Ų6178%0.77735%0.353SS*.THydrogen-bonded Turntrans-58.7131.2176.700000111.1H503A473-H503 CarbonylContact O-C 3.58Å; A473-H503 WeakPolarHBondContact O-CA 3.3Å; A473-H503 WeakPolarHBondContact O-CB 3.5Å
474G62.4Low71.7Confident9 Ų960 Ų609%0.09335%0.35CS..THydrogen-bonded Turntrans97.9-1.5179.800000115.8P472 N483 I484 E486P472-G474 PolarHBondContact O-N 3.22Å; G474-N483 PolarHBondContact O-OD1 2.95Å; G474-I484 WeakPolarHBondContact O-CB 3.47Å; G474-I484 PolarHBondContact O-N 2.76Å; G474-E486 WeakPolarHBondContact CA-OE1 3.39Å
475I71.6Confident71.4Confident9 Ų957.5 Ų57.55%0.04634%0.337CS..EExtended strand (participates in β ladder)trans-124.2152.9169.438165.2000110.8N456 C471 P472 C480 H503N456-I475 HydrophobicContact CB-CD1 4.02Å; C471-I475 HydrophobicContact CB-CD1 4.26Å; C471-I475 HydrophobicContact CB-CG1 4.15Å; P472-I475 HydrophobicContact CB-CD1 3.98Å; P472-I475 HydrophobicContact CB-CG1 4.18Å; P472-I475 HydrophobicContact CG-CD1 3.95Å; P472-I475 WeakPolarHBondContact O-CG1 3.45Å; P472-I475 PolarHBondContact O-N 3.17Å; I475-C480 HydrophobicContact CD1-CB 3.79Å; I475-H503 VanDerWaalsContact CD1-CD2 3.45Å; I475-H503 WeakPolarHBondContact CD1-CD2 3.39Å; I475-H503 VanDerWaalsContact CD1-NE2 3.26Å; I475-H503 WeakPolarHBondContact CD1-NE2 3.02Å
476T71.3Confident71.6Confident71 Ų7155.2 Ų55.244%0.43632%0.324SS..EExtended strand (participates in β ladder)trans-146.3-171.6-178.1-162.90000109.5C480 E481 V482 I484T476-C480 CarbonylContact O-C 3.28Å; T476-C480 WeakPolarHBondContact O-CA 3.16Å; T476-E481 PolarHBondContact O-N 2.89Å; T476-V482 CarbonylContact C-O 3.49Å; T476-V482 HydrophobicContact CG2-CB 3.86Å; T476-V482 HydrophobicContact CG2-CG1 3.86Å; T476-V482 PolarHBondContact N-O 3.04Å; T476-V482 WeakPolarHBondContact O-CB 3.43Å; T476-V482 PolarHBondContact O-N 3.39Å; T476-V482 VanDerWaalsContact O-O 3.08Å; T476-I484 HydrophobicContact CG2-CD1 4.4Å; T476-I484 HydrophobicContact CG2-CG1 3.72Å
477G68.3Low71.8Confident24 Ų2453.7 Ų53.725%0.24731%0.313CS..SBendtrans88.7168-168.600000112.4F479 E481G477-F479 VanDerWaalsContact C-N 3.32Å; G477-E481 WeakPolarHBondContact CA-OE2 3.47Å
478N73.4Confident71.4Confident131 Ų13157.8 Ų57.870%0.70134%0.335SS*.THydrogen-bonded Turntrans-79.1-19.1-170.2-68.1-14000112.9C469 E481C469-N478 PolarHBondContact SG-O 3.32Å; N478-E481 PolarHBondContact N-OE1 2.94Å; N478-E481 PolarHBondContact N-OE2 2.83Å
479F80.4Confident71Confident99 Ų9959.5 Ų59.543%0.43435%0.347SS..THydrogen-bonded Turntrans-117.711.5178.4-51.2-52.1000111.9E455 F467 G477 E481E455-F479 PolarHBondContact N-O 3.03Å; F467-F479 AromaticContact CE2-CD1 3.67Å; F467-F479 HydrophobicContact CE2-CD1 3.67Å; F467-F479 AromaticContact CE2-CE1 3.72Å; F467-F479 HydrophobicContact CE2-CE1 3.72Å; F467-F479 AromaticContact CZ-CD1 3.82Å; F467-F479 HydrophobicContact CZ-CD1 3.82Å; F467-F479 AromaticContact CZ-CE1 3.46Å; F467-F479 HydrophobicContact CZ-CE1 3.46Å; F467-F479 VanDerWaalsContact CZ-CE1 3.46Å; G477-F479 VanDerWaalsContact C-N 3.32Å; F479-E481 WeakPolarHBondContact CA-OE2 3.02Å; F479-E481 HydrophobicContact CB-CB 4.49Å; F479-E481 PolarHBondContact N-OE2 2.84Å; F479-E481 PolarHBondContact O-N 2.58Å
480C73.6Confident70.3Confident0 Ų063.5 Ų63.50%038%0.376CS..SBendtrans60.631.3-170.2-490000114.1N456 C469 C471 I475 T476N456-C480 PolarHBondContact ND2-O 3.37Å; C469-C480 VanDerWaalsContact CB-SG 3.54Å; C471-C480 WeakPolarHBondContact CA-SG 3.37Å; C471-C480 HydrophobicContact CB-CB 3.94Å; C471-C480 WeakPolarHBondContact CB-SG 3.36Å; C471-C480 WeakPolarHBondContact SG-CA 2.99Å; C471-C480 WeakPolarHBondContact SG-CB 3.02Å; C471-C480 CovalentContact SG-SG 2.04Å; C471-C480 PolarHBondContact SG-SG 2.84Å; I475-C480 HydrophobicContact CD1-CB 3.79Å; T476-C480 CarbonylContact O-C 3.28Å; T476-C480 WeakPolarHBondContact O-CA 3.16Å
481E70.9Confident70Confident82 Ų8259.7 Ų59.738%0.38336%0.356SS..  trans-86.4-21.1-175.476.8-73.1-17300113.7T476 G477 N478 F479T476-E481 PolarHBondContact O-N 2.89Å; G477-E481 WeakPolarHBondContact CA-OE2 3.47Å; N478-E481 PolarHBondContact N-OE1 2.94Å; N478-E481 PolarHBondContact N-OE2 2.83Å; F479-E481 WeakPolarHBondContact CA-OE2 3.02Å; F479-E481 HydrophobicContact CB-CB 4.49Å; F479-E481 PolarHBondContact N-OE2 2.84Å; F479-E481 PolarHBondContact O-N 2.58Å
482V66Low70Confident69 Ų6958.9 Ų58.942%0.41835%0.351SS..EExtended strand (participates in β ladder)trans-99.9115.6-175.6-175.60000109.7T476T476-V482 CarbonylContact C-O 3.49Å; T476-V482 HydrophobicContact CG2-CB 3.86Å; T476-V482 HydrophobicContact CG2-CG1 3.86Å; T476-V482 PolarHBondContact N-O 3.04Å; T476-V482 WeakPolarHBondContact O-CB 3.43Å; T476-V482 PolarHBondContact O-N 3.39Å; T476-V482 VanDerWaalsContact O-O 3.08Å
483N58.4Low70.1Confident36 Ų3660.7 Ų60.719%0.19336%0.358CS..EExtended strand (participates in β ladder)trans-70140.6171.2-156.335.9000111.3G474 D485 D500 L501 L502 H503G474-N483 PolarHBondContact O-OD1 2.95Å; N483-D485 PolarHBondContact O-N 2.91Å; N483-D500 PolarHBondContact ND2-OD1 2.86Å; N483-D500 PolarHBondContact ND2-OD2 3.46Å; N483-L501 PolarHBondContact ND2-O 3.37Å; N483-L501 PolarHBondContact OD1-O 3.27Å; N483-L502 HydrophobicContact CB-CG 4.47Å; N483-L502 VanDerWaalsContact OD1-CA 3.31Å; N483-L502 WeakPolarHBondContact OD1-CA 3.43Å; N483-H503 PolarHBondContact OD1-N 2.97Å
484I65.3Low70.1Confident71 Ų7161 Ų6136%0.36434%0.343SS..  trans-87107.7171.5-57.2176.6000107.2G474 T476 E486G474-I484 WeakPolarHBondContact O-CB 3.47Å; G474-I484 PolarHBondContact O-N 2.76Å; T476-I484 HydrophobicContact CG2-CD1 4.4Å; T476-I484 HydrophobicContact CG2-CG1 3.72Å; I484-E486 VanDerWaalsContact C-N 3.32Å; I484-E486 HydrophobicContact CG2-CG 4.09Å; I484-E486 PolarHBondContact O-N 3.45Å
485D64.3Low70.3Confident70 Ų7067.2 Ų67.237%0.37437%0.374SS..  trans-67.989.2173.5179.7-7.8000110.4N483 C487 I488N483-D485 PolarHBondContact O-N 2.91Å; D485-C487 PolarHBondContact O-N 3.41Å; D485-C487 WeakPolarHBondContact OD1-CA 3.24Å; D485-C487 WeakPolarHBondContact OD1-CB 3.42Å; D485-C487 PolarHBondContact OD1-N 2.91Å; D485-I488 HydrophobicContact CB-CD1 3.92Å; D485-I488 HydrophobicContact CB-CG1 4.19Å; D485-I488 PolarHBondContact O-N 3.2Å; D485-I488 PolarHBondContact OD1-N 3.09Å
486E71.2Confident70.2Confident39 Ų3967.4 Ų67.418%0.18238%0.377CS..G310 helixtrans-75.1-11.4177.1-54.8102.8167.800112.7G474 I484 I488 S489 G504 Y505G474-E486 WeakPolarHBondContact CA-OE1 3.39Å; I484-E486 VanDerWaalsContact C-N 3.32Å; I484-E486 HydrophobicContact CG2-CG 4.09Å; I484-E486 PolarHBondContact O-N 3.45Å; E486-I488 PolarHBondContact O-N 2.7Å; E486-S489 WeakPolarHBondContact O-CB 3.42Å; E486-S489 PolarHBondContact O-N 3.03Å; E486-S489 PolarHBondContact O-OG 2.94Å; E486-G504 WeakPolarHBondContact OE2-CA 3.37Å; E486-Y505 HydrophobicContact CB-CD1 3.69Å; E486-Y505 HydrophobicContact CB-CG 4.32Å; E486-Y505 HydrophobicContact CG-CD1 4.39Å; E486-Y505 PolarHBondContact OE2-N 3.5Å
487C71.5Confident70.6Confident23 Ų2368.1 Ų68.116%0.15538%0.381CS..G310 helixtrans-66.1-21.1174.5-67.10000112.8D485 S489 S490 C498 V499 D500D485-C487 PolarHBondContact O-N 3.41Å; D485-C487 WeakPolarHBondContact OD1-CA 3.24Å; D485-C487 WeakPolarHBondContact OD1-CB 3.42Å; D485-C487 PolarHBondContact OD1-N 2.91Å; C487-S489 PolarHBondContact O-N 2.02Å; C487-S490 PolarHBondContact O-N 3.12Å; C487-C498 WeakPolarHBondContact CA-SG 3.31Å; C487-C498 HydrophobicContact CB-CB 3.58Å; C487-C498 WeakPolarHBondContact CB-SG 3.44Å; C487-C498 WeakPolarHBondContact SG-CB 3.43Å; C487-C498 CovalentContact SG-SG 2.03Å; C487-C498 PolarHBondContact SG-SG 3.1Å; C487-V499 VanDerWaalsContact SG-C 3.56Å; C487-D500 PolarHBondContact SG-N 3.43Å
488I72.9Confident71.1Confident137 Ų13768.6 Ų68.670%0.70338%0.381SS*.G310 helixtrans-54.3-31.6167.8-65.3171.3000111.8D485 E486 S490D485-I488 HydrophobicContact CB-CD1 3.92Å; D485-I488 HydrophobicContact CB-CG1 4.19Å; D485-I488 PolarHBondContact O-N 3.2Å; D485-I488 PolarHBondContact OD1-N 3.09Å; E486-I488 PolarHBondContact O-N 2.7Å; I488-S490 PolarHBondContact O-N 3.26Å
489S67.8Low71.3Confident87 Ų8765 Ų6561%0.60836%0.363SS*.G310 helixtrans-77-6.2177.873.60000114.3E486 C487 P491E486-S489 WeakPolarHBondContact O-CB 3.42Å; E486-S489 PolarHBondContact O-N 3.03Å; E486-S489 PolarHBondContact O-OG 2.94Å; C487-S489 PolarHBondContact O-N 2.02Å; S489-P491 WeakPolarHBondContact OG-CD 3.29Å
490S67.9Low70.6Confident102 Ų10263 Ų6371%0.71336%0.357SS*.  trans50.754.7-172.7-58.90000114.1C487 I488 C492C487-S490 PolarHBondContact O-N 3.12Å; I488-S490 PolarHBondContact O-N 3.26Å; S490-C492 VanDerWaalsContact C-N 3.32Å; S490-C492 PolarHBondContact O-N 2.9Å
491P76.4Confident70.1Confident24 Ų2466.8 Ų66.816%0.15638%0.377CS..  trans-74.8-18.5-17231.7-36000114S489 Y505S489-P491 WeakPolarHBondContact OG-CD 3.29Å; P491-Y505 HydrophobicContact CB-CD2 4.15Å; P491-Y505 HydrophobicContact CB-CE1 4.11Å; P491-Y505 HydrophobicContact CB-CE2 3.61Å; P491-Y505 HydrophobicContact CG-CD1 4.04Å; P491-Y505 HydrophobicContact CG-CD2 3.41Å; P491-Y505 VanDerWaalsContact CG-CD2 3.41Å; P491-Y505 HydrophobicContact CG-CE1 4.02Å; P491-Y505 HydrophobicContact CG-CE2 3.41Å; P491-Y505 VanDerWaalsContact CG-CE2 3.41Å; P491-Y505 HydrophobicContact CG-CG 3.74Å
492C79.4Confident69.1Low17 Ų1767.5 Ų67.512%0.11538%0.383CS..  trans-80.9124.8-173.7-55.20000113.4S490 A496 C498 C507S490-C492 VanDerWaalsContact C-N 3.32Å; S490-C492 PolarHBondContact O-N 2.9Å; C492-A496 HydrophobicContact CB-CB 4.19Å; C492-C498 HydrophobicContact CB-CB 4.43Å; C492-C498 VanDerWaalsContact SG-CA 3.58Å; C492-C498 WeakPolarHBondContact SG-CB 3.33Å; C492-C507 WeakPolarHBondContact CA-SG 3.39Å; C492-C507 HydrophobicContact CB-CB 3.76Å; C492-C507 WeakPolarHBondContact CB-SG 3.32Å; C492-C507 WeakPolarHBondContact SG-CA 3Å; C492-C507 WeakPolarHBondContact SG-CB 3.4Å; C492-C507 CovalentContact SG-SG 2.03Å; C492-C507 PolarHBondContact SG-SG 3.44Å
493L72.5Confident68.5Low80 Ų8068 Ų6842%0.41938%0.381SS..SBendtrans-76.3173.5177.3-63.7170.6000112N495 A496 E517 E519L493-N495 PolarHBondContact O-N 3.09Å; L493-A496 VanDerWaalsContact O-CB 3.28Å; L493-A496 WeakPolarHBondContact O-CB 3.01Å; L493-A496 PolarHBondContact O-N 3.34Å; L493-E517 WeakPolarHBondContact CB-O 3.43Å; L493-E517 HydrophobicContact CD1-CB 4.45Å; L493-E517 PolarHBondContact N-O 3.26Å; L493-E519 HydrophobicContact CD1-CB 3.74Å
494H66.9Low68.8Low102 Ų10267.3 Ų67.347%0.47238%0.381SS..THydrogen-bonded Turntrans54.523.4178.7-56.7116.5000115.4A496 F513 C518H494-A496 PolarHBondContact O-N 3.48Å; H494-F513 HydrophobicContact CB-CD2 4.41Å; H494-F513 HydrophobicContact CB-CE2 4.19Å; H494-F513 HydrophobicContact CB-CZ 4.4Å; H494-F513 AromaticContact CE1-CD1 3.92Å; H494-F513 AromaticContact CE1-CE1 3.54Å; H494-F513 AromaticContact CG-CE1 3.97Å; H494-F513 AromaticContact CG-CZ 3.84Å; H494-F513 AromaticContact ND1-CD1 3.6Å; H494-F513 AromaticContact ND1-CE1 3.51Å; H494-F513 AromaticContact ND1-CZ 3.88Å; H494-C518 PolarHBondContact CE1-O 2.69Å; H494-C518 PolarHBondContact ND1-O 2.04Å
495N67Low69Low139 Ų13967 Ų6774%0.74338%0.376SS*.THydrogen-bonded Turntrans58.433.7-177.7-155.122000111.4L493 K510L493-N495 PolarHBondContact O-N 3.09Å; N495-K510 VanDerWaalsContact O-CE 3.3Å; N495-K510 WeakPolarHBondContact O-CE 3.39Å; N495-K510 PolarHBondContact O-NZ 2.95Å
496A68.4Low69.6Low12 Ų1269.6 Ų69.610%0.09938%0.384CS..  trans-72.5157.3176.800000111.7C492 L493 H494 C498 C518C492-A496 HydrophobicContact CB-CB 4.19Å; L493-A496 VanDerWaalsContact O-CB 3.28Å; L493-A496 WeakPolarHBondContact O-CB 3.01Å; L493-A496 PolarHBondContact O-N 3.34Å; H494-A496 PolarHBondContact O-N 3.48Å; A496-C498 PolarHBondContact O-N 3.44Å; A496-C518 HydrophobicContact CB-CB 4.31Å
497T80.6Confident69.9Low86 Ų8668.2 Ų68.253%0.52838%0.379SS..EExtended strand (participates in β ladder)trans-80.9112.2-176.5-55.50000109.3V499 V508T497-V499 HydrophobicContact CG2-CG2 4.25Å; T497-V508 PolarHBondContact N-O 2.94Å; T497-V508 WeakPolarHBondContact O-CA 3.36Å; T497-V508 WeakPolarHBondContact O-CB 3.26Å; T497-V508 PolarHBondContact O-N 3.16Å
498C77.9Confident70.2Confident34 Ų3470.5 Ų70.523%0.2339%0.392CS..EExtended strand (participates in β ladder)trans-73.2128.5169.2-1640000109.5C487 C492 A496C487-C498 WeakPolarHBondContact CA-SG 3.31Å; C487-C498 HydrophobicContact CB-CB 3.58Å; C487-C498 WeakPolarHBondContact CB-SG 3.44Å; C487-C498 WeakPolarHBondContact SG-CB 3.43Å; C487-C498 CovalentContact SG-SG 2.03Å; C487-C498 PolarHBondContact SG-SG 3.1Å; C492-C498 HydrophobicContact CB-CB 4.43Å; C492-C498 VanDerWaalsContact SG-CA 3.58Å; C492-C498 WeakPolarHBondContact SG-CB 3.33Å; A496-C498 PolarHBondContact O-N 3.44Å
499V77.9Confident70Confident56 Ų5665.6 Ų65.634%0.33937%0.369SS..EExtended strand (participates in β ladder)trans-119.6119.1172.5177.70000107.8C487 T497 L501 K506 V508C487-V499 VanDerWaalsContact SG-C 3.56Å; T497-V499 HydrophobicContact CG2-CG2 4.25Å; V499-L501 HydrophobicContact CG1-CD2 4.15Å; V499-K506 PolarHBondContact N-O 3.13Å; V499-K506 PolarHBondContact O-N 2.7Å; V499-V508 HydrophobicContact CB-CG2 4.24Å; V499-V508 HydrophobicContact CG2-CB 4.47Å; V499-V508 HydrophobicContact CG2-CG2 3.57Å
500D66.5Low69.7Low57 Ų5765.3 Ų65.331%0.30536%0.357SS..  trans-64.9133.4173.3-177.142.3000110.4N483 C487N483-D500 PolarHBondContact ND2-OD1 2.86Å; N483-D500 PolarHBondContact ND2-OD2 3.46Å; C487-D500 PolarHBondContact SG-N 3.43Å
501L61.6Low69.2Low80 Ų8067.3 Ų67.342%0.41935%0.353SS..  trans-134.2156.3174.7-53.9175.9000109.3N483 V499 H503 G504 K506N483-L501 PolarHBondContact ND2-O 3.37Å; N483-L501 PolarHBondContact OD1-O 3.27Å; V499-L501 HydrophobicContact CG1-CD2 4.15Å; L501-H503 PolarHBondContact O-N 2.89Å; L501-H503 VanDerWaalsContact O-N 3.09Å; L501-G504 WeakPolarHBondContact CB-O 3.16Å; L501-G504 PolarHBondContact O-N 3.32Å; L501-G504 VanDerWaalsContact O-N 3.1Å; L501-K506 HydrophobicContact CD1-CB 3.47Å; L501-K506 VanDerWaalsContact CD1-CB 3.47Å; L501-K506 HydrophobicContact CD1-CD 4.01Å; L501-K506 HydrophobicContact CD1-CG 4.39Å; L501-K506 HydrophobicContact CG-CB 4.03Å
502L50Low68.2Low97 Ų9766.3 Ų66.351%0.50835%0.348SS..THydrogen-bonded Turntrans-59.9118.4171.4-78.995.4000110.9N456 N483N456-L502 HydrophobicContact CB-CD2 4.03Å; N456-L502 WeakPolarHBondContact ND2-CD2 3.35Å; N456-L502 VanDerWaalsContact OD1-CD2 3.28Å; N456-L502 WeakPolarHBondContact OD1-CD2 3.02Å; N483-L502 HydrophobicContact CB-CG 4.47Å; N483-L502 VanDerWaalsContact OD1-CA 3.31Å; N483-L502 WeakPolarHBondContact OD1-CA 3.43Å
503H54.4Low67.5Low80 Ų8066.9 Ų66.937%0.3735%0.348SS..THydrogen-bonded Turntrans79.430.6-177.5-43.7179.8000115.1N456 A473 I475 N483 L501N456-H503 WeakPolarHBondContact CB-NE2 3.02Å; N456-H503 PolarHBondContact O-CE1 2.04Å; N456-H503 PolarHBondContact O-NE2 3.12Å; A473-H503 CarbonylContact O-C 3.58Å; A473-H503 WeakPolarHBondContact O-CA 3.3Å; A473-H503 WeakPolarHBondContact O-CB 3.5Å; I475-H503 VanDerWaalsContact CD1-CD2 3.45Å; I475-H503 WeakPolarHBondContact CD1-CD2 3.39Å; I475-H503 VanDerWaalsContact CD1-NE2 3.26Å; I475-H503 WeakPolarHBondContact CD1-NE2 3.02Å; N483-H503 PolarHBondContact OD1-N 2.97Å; L501-H503 PolarHBondContact O-N 2.89Å; L501-H503 VanDerWaalsContact O-N 3.09Å
504G63.6Low67.2Low20 Ų2066.4 Ų66.421%0.20635%0.348CS..SBendtrans134.7148.1167.500000113.7E486 L501E486-G504 WeakPolarHBondContact OE2-CA 3.37Å; L501-G504 WeakPolarHBondContact CB-O 3.16Å; L501-G504 PolarHBondContact O-N 3.32Å; L501-G504 VanDerWaalsContact O-N 3.1Å
505Y70.1Confident67Low66 Ų6662.7 Ų62.726%0.25934%0.338SS..  trans-59.1143.6171.570.9-79.2000113.2E486 P491 C507 E517E486-Y505 HydrophobicContact CB-CD1 3.69Å; E486-Y505 HydrophobicContact CB-CG 4.32Å; E486-Y505 HydrophobicContact CG-CD1 4.39Å; E486-Y505 PolarHBondContact OE2-N 3.5Å; P491-Y505 HydrophobicContact CB-CD2 4.15Å; P491-Y505 HydrophobicContact CB-CE1 4.11Å; P491-Y505 HydrophobicContact CB-CE2 3.61Å; P491-Y505 HydrophobicContact CG-CD1 4.04Å; P491-Y505 HydrophobicContact CG-CD2 3.41Å; P491-Y505 VanDerWaalsContact CG-CD2 3.41Å; P491-Y505 HydrophobicContact CG-CE1 4.02Å; P491-Y505 HydrophobicContact CG-CE2 3.41Å; P491-Y505 VanDerWaalsContact CG-CE2 3.41Å; P491-Y505 HydrophobicContact CG-CG 3.74Å; Y505-C507 VanDerWaalsContact CE2-SG 3.51Å; Y505-E517 WeakPolarHBondContact OH-CG 3.02Å
506K76.3Confident67.3Low124 Ų12461.2 Ų61.254%0.53933%0.334SS..EExtended strand (participates in β ladder)trans-112116.9162.5176.8177.3179.1-178.60109.3V499 L501 V508V499-K506 PolarHBondContact N-O 3.13Å; V499-K506 PolarHBondContact O-N 2.7Å; L501-K506 HydrophobicContact CD1-CB 3.47Å; L501-K506 VanDerWaalsContact CD1-CB 3.47Å; L501-K506 HydrophobicContact CD1-CD 4.01Å; L501-K506 HydrophobicContact CD1-CG 4.39Å; L501-K506 HydrophobicContact CG-CB 4.03Å; K506-V508 PolarHBondContact O-N 3.36Å; K506-V508 VanDerWaalsContact O-N 3.12Å
507C77.6Confident67.8Low10 Ų1064.8 Ų64.87%0.06835%0.349CS..EExtended strand (participates in β ladder)trans-68.2110.7162.9-59.60000109.5C492 Y505 C509 C518C492-C507 WeakPolarHBondContact CA-SG 3.39Å; C492-C507 HydrophobicContact CB-CB 3.76Å; C492-C507 WeakPolarHBondContact CB-SG 3.32Å; C492-C507 WeakPolarHBondContact SG-CA 3Å; C492-C507 WeakPolarHBondContact SG-CB 3.4Å; C492-C507 CovalentContact SG-SG 2.03Å; C492-C507 PolarHBondContact SG-SG 3.44Å; Y505-C507 VanDerWaalsContact CE2-SG 3.51Å; C507-C509 PolarHBondContact O-N 2.81Å; C507-C518 WeakPolarHBondContact CB-SG 3.09Å
508V78.5Confident67.4Low70 Ų7060.7 Ų60.742%0.42432%0.324SS..EExtended strand (participates in β ladder)trans-74.388.5162.5179.60000106.2T497 V499 K506 K510T497-V508 PolarHBondContact N-O 2.94Å; T497-V508 WeakPolarHBondContact O-CA 3.36Å; T497-V508 WeakPolarHBondContact O-CB 3.26Å; T497-V508 PolarHBondContact O-N 3.16Å; V499-V508 HydrophobicContact CB-CG2 4.24Å; V499-V508 HydrophobicContact CG2-CB 4.47Å; V499-V508 HydrophobicContact CG2-CG2 3.57Å; K506-V508 PolarHBondContact O-N 3.36Å; K506-V508 VanDerWaalsContact O-N 3.12Å; V508-K510 PolarHBondContact O-N 3.04Å
509C69.1Low67Low35 Ų3562.6 Ų62.624%0.23633%0.329CS..PPolyproline II helixtrans-53.7135.5176.5-57.20000110.1C507 F513 C518C507-C509 PolarHBondContact O-N 2.81Å; C509-F513 HydrophobicContact CB-CB 4.14Å; C509-F513 WeakPolarHBondContact CB-O 3.48Å; C509-C518 WeakPolarHBondContact CA-SG 3.45Å; C509-C518 HydrophobicContact CB-CB 3.86Å; C509-C518 WeakPolarHBondContact CB-SG 3.49Å; C509-C518 VanDerWaalsContact SG-CA 3.51Å; C509-C518 WeakPolarHBondContact SG-CB 3.3Å; C509-C518 CovalentContact SG-SG 2.03Å; C509-C518 PolarHBondContact SG-SG 2.87Å
510K60.7Low66.3Low80 Ų8064.3 Ų64.335%0.34834%0.336SS..PPolyproline II helixtrans-57.3151.1159.7-80.6169.7173.3164.30107.9N495 V508 F513 N542N495-K510 VanDerWaalsContact O-CE 3.3Å; N495-K510 WeakPolarHBondContact O-CE 3.39Å; N495-K510 PolarHBondContact O-NZ 2.95Å; V508-K510 PolarHBondContact O-N 3.04Å; K510-F513 PolarHBondContact O-N 2.03Å; K510-N542 HydrophobicContact CB-CB 4.44Å
511F57.3Low65.9Low144 Ų14464.5 Ų64.563%0.63234%0.337SS*.THydrogen-bonded Turntrans-47.4150179.8-127.2-87.5000110.3F513 N542 C544F511-F513 VanDerWaalsContact C-N 3.28Å; F511-F513 PolarHBondContact O-N 2.77Å; F511-N542 WeakPolarHBondContact CA-OD1 3.4Å; F511-N542 WeakPolarHBondContact CB-OD1 3.34Å; F511-N542 PolarHBondContact N-OD1 3.4Å; F511-N542 VanDerWaalsContact O-CA 3.26Å; F511-N542 WeakPolarHBondContact O-CA 3.26Å; F511-N542 PolarHBondContact O-OD1 3.06Å; F511-C544 WeakPolarHBondContact CD1-SG 3.49Å; F511-C544 VanDerWaalsContact CE1-SG 3.52Å
512G56.7Low65.8Low4 Ų463.5 Ų63.54%0.04133%0.332CS..THydrogen-bonded Turntrans81.4-11.4-177.100000116.3I522 E524G512-I522 PolarHBondContact O-N 3.42Å; G512-E524 WeakPolarHBondContact CA-OE1 3.49Å
513F64.5Low66.2Low29 Ų2963 Ų6313%0.12733%0.33CS..EExtended strand (participates in β ladder)trans-117.8145.3179.2-62.8-79000113.6H494 C509 K510 F511 C518 L520 D521H494-F513 HydrophobicContact CB-CD2 4.41Å; H494-F513 HydrophobicContact CB-CE2 4.19Å; H494-F513 HydrophobicContact CB-CZ 4.4Å; H494-F513 AromaticContact CE1-CD1 3.92Å; H494-F513 AromaticContact CE1-CE1 3.54Å; H494-F513 AromaticContact CG-CE1 3.97Å; H494-F513 AromaticContact CG-CZ 3.84Å; H494-F513 AromaticContact ND1-CD1 3.6Å; H494-F513 AromaticContact ND1-CE1 3.51Å; H494-F513 AromaticContact ND1-CZ 3.88Å; C509-F513 HydrophobicContact CB-CB 4.14Å; C509-F513 WeakPolarHBondContact CB-O 3.48Å; K510-F513 PolarHBondContact O-N 2.03Å; F511-F513 VanDerWaalsContact C-N 3.28Å; F511-F513 PolarHBondContact O-N 2.77Å; F513-C518 HydrophobicContact CB-CB 4.17Å; F513-L520 CarbonylContact C-O 3.4Å; F513-L520 WeakPolarHBondContact CA-O 3.49Å; F513-D521 VanDerWaalsContact CE1-OD2 3.3Å; F513-D521 WeakPolarHBondContact CE1-OD2 3.44Å
514T64.7Low66.7Low69 Ų6960.4 Ų60.442%0.42332%0.317SS..EExtended strand (participates in β ladder)trans-138.8-170175.5-167.20000109.7C518 E519 L520 I522T514-C518 CarbonylContact O-C 3.56Å; T514-C518 VanDerWaalsContact O-CA 3.32Å; T514-C518 WeakPolarHBondContact O-CA 3.31Å; T514-E519 PolarHBondContact O-N 3.32Å; T514-L520 HydrophobicContact CG2-CB 3.79Å; T514-L520 PolarHBondContact N-O 3.47Å; T514-L520 WeakPolarHBondContact O-CB 3.04Å; T514-L520 PolarHBondContact O-N 2.76Å; T514-L520 VanDerWaalsContact O-O 3.05Å; T514-I522 HydrophobicContact CG2-CD1 4.44Å; T514-I522 HydrophobicContact CG2-CG1 3.54Å
515G64.4Low66.7Low25 Ų2560.6 Ų60.626%0.25832%0.316SS..SBendtrans86.1168.7-166.200000111.3E519G515-E519 VanDerWaalsContact C-OE2 3.22Å; G515-E519 WeakPolarHBondContact CA-OE1 3.02Å; G515-E519 WeakPolarHBondContact CA-OE2 3.45Å
516T72.7Confident66.5Low108 Ų10861.3 Ų61.366%0.66334%0.335SS*.SBendtrans-77.4-24.3-172.3450000113.2E519T516-E519 PolarHBondContact N-OE1 2.88Å; T516-E519 PolarHBondContact N-OE2 2.84Å; T516-E519 VanDerWaalsContact N-OE2 3.07Å
517E79Confident65.6Low86 Ų8659.6 Ų59.640%0.40234%0.338SS..SBendtrans-110.37.6177.7-66.4176.5-174.500111.8L493 Y505 E519L493-E517 WeakPolarHBondContact CB-O 3.43Å; L493-E517 HydrophobicContact CD1-CB 4.45Å; L493-E517 PolarHBondContact N-O 3.26Å; Y505-E517 WeakPolarHBondContact OH-CG 3.02Å; E517-E519 VanDerWaalsContact C-N 3.27Å; E517-E519 WeakPolarHBondContact CA-OE2 3.26Å; E517-E519 HydrophobicContact CB-CB 4.49Å; E517-E519 PolarHBondContact N-OE2 3.47Å
518C71.9Confident64.9Low0 Ų063.7 Ų63.70%037%0.367CS..SBendtrans61.534.2-167.7-48.90000113.4H494 A496 C507 C509 F513 T514H494-C518 PolarHBondContact CE1-O 2.69Å; H494-C518 PolarHBondContact ND1-O 2.04Å; A496-C518 HydrophobicContact CB-CB 4.31Å; C507-C518 WeakPolarHBondContact CB-SG 3.09Å; C509-C518 WeakPolarHBondContact CA-SG 3.45Å; C509-C518 HydrophobicContact CB-CB 3.86Å; C509-C518 WeakPolarHBondContact CB-SG 3.49Å; C509-C518 VanDerWaalsContact SG-CA 3.51Å; C509-C518 WeakPolarHBondContact SG-CB 3.3Å; C509-C518 CovalentContact SG-SG 2.03Å; C509-C518 PolarHBondContact SG-SG 2.87Å; F513-C518 HydrophobicContact CB-CB 4.17Å; T514-C518 CarbonylContact O-C 3.56Å; T514-C518 VanDerWaalsContact O-CA 3.32Å; T514-C518 WeakPolarHBondContact O-CA 3.31Å
519E70Confident64.2Low75 Ų7560.6 Ų60.635%0.3535%0.349SS..  trans-84.2-19.2-177.578-71176.700113.9L493 T514 G515 T516 E517L493-E519 HydrophobicContact CD1-CB 3.74Å; T514-E519 PolarHBondContact O-N 3.32Å; G515-E519 VanDerWaalsContact C-OE2 3.22Å; G515-E519 WeakPolarHBondContact CA-OE1 3.02Å; G515-E519 WeakPolarHBondContact CA-OE2 3.45Å; T516-E519 PolarHBondContact N-OE1 2.88Å; T516-E519 PolarHBondContact N-OE2 2.84Å; T516-E519 VanDerWaalsContact N-OE2 3.07Å; E517-E519 VanDerWaalsContact C-N 3.27Å; E517-E519 WeakPolarHBondContact CA-OE2 3.26Å; E517-E519 HydrophobicContact CB-CB 4.49Å; E517-E519 PolarHBondContact N-OE2 3.47Å
520L63.8Low64.4Low91 Ų9159.8 Ų59.848%0.47634%0.343SS..EExtended strand (participates in β ladder)trans-102.7132.4-178.4-55.3177000110.3F513 T514F513-L520 CarbonylContact C-O 3.4Å; F513-L520 WeakPolarHBondContact CA-O 3.49Å; T514-L520 HydrophobicContact CG2-CB 3.79Å; T514-L520 PolarHBondContact N-O 3.47Å; T514-L520 WeakPolarHBondContact O-CB 3.04Å; T514-L520 PolarHBondContact O-N 2.76Å; T514-L520 VanDerWaalsContact O-O 3.05Å
521D57.2Low65Low61 Ų6161.5 Ų61.533%0.32635%0.351SS..EExtended strand (participates in β ladder)trans-77.4137.2168.6-151.2-130.9000108.4F513 P540 G541F513-D521 VanDerWaalsContact CE1-OD2 3.3Å; F513-D521 WeakPolarHBondContact CE1-OD2 3.44Å; D521-P540 WeakPolarHBondContact OD1-CA 3.43Å; D521-P540 WeakPolarHBondContact OD1-CB 3.07Å; D521-P540 VanDerWaalsContact OD2-CA 3.28Å; D521-P540 WeakPolarHBondContact OD2-CA 3.48Å; D521-G541 PolarHBondContact OD2-N 3.5Å
522I59.6Low65.5Low60 Ų6058.5 Ų58.531%0.30834%0.341SS..  trans-85.8112.4178.1-55.9172.5000108.8G512 T514 E524G512-I522 PolarHBondContact O-N 3.42Å; T514-I522 HydrophobicContact CG2-CD1 4.44Å; T514-I522 HydrophobicContact CG2-CG1 3.54Å; I522-E524 HydrophobicContact CB-CG 4.17Å; I522-E524 HydrophobicContact CG2-CG 3.77Å; I522-E524 PolarHBondContact O-N 3.29Å
523D59.1Low66.1Low87 Ų8760.3 Ų60.347%0.46536%0.36SS..  trans-66.688.1163.6178.2-8.8000109.2C525 A526 D538D523-C525 PolarHBondContact O-N 2.81Å; D523-C525 WeakPolarHBondContact OD1-CA 3.17Å; D523-C525 WeakPolarHBondContact OD1-CB 3.38Å; D523-C525 PolarHBondContact OD1-N 2.78Å; D523-A526 WeakPolarHBondContact O-CB 3.4Å; D523-A526 PolarHBondContact O-N 2.84Å; D523-A526 PolarHBondContact OD1-N 3.31Å; D523-D538 WeakPolarHBondContact CA-OD1 3.49Å
524E63.8Low66.4Low24 Ų2459.6 Ų59.611%0.11236%0.359CS..G310 helixtrans-72.1-21.7-179.7-74.6138173.700111.2G512 I522 A526 S527 P529 D538 C544 F545G512-E524 WeakPolarHBondContact CA-OE1 3.49Å; I522-E524 HydrophobicContact CB-CG 4.17Å; I522-E524 HydrophobicContact CG2-CG 3.77Å; I522-E524 PolarHBondContact O-N 3.29Å; E524-A526 VanDerWaalsContact C-N 3.3Å; E524-A526 PolarHBondContact O-N 2.94Å; E524-S527 PolarHBondContact O-N 2.93Å; E524-S527 PolarHBondContact O-OG 3.07Å; E524-P529 WeakPolarHBondContact O-CD 3.39Å; E524-P529 WeakPolarHBondContact O-CG 3.03Å; E524-D538 PolarHBondContact N-OD1 2.03Å; E524-C544 WeakPolarHBondContact OE2-CA 3.08Å; E524-F545 HydrophobicContact CB-CB 3.88Å; E524-F545 HydrophobicContact CB-CD1 3.33Å; E524-F545 HydrophobicContact CB-CE1 4.21Å; E524-F545 HydrophobicContact CB-CG 3.79Å; E524-F545 HydrophobicContact CG-CD1 3.93Å; E524-F545 WeakPolarHBondContact OE2-CD1 3.28Å; E524-F545 PolarHBondContact OE2-N 3.04Å
525C64.6Low67.1Low25 Ų2560.6 Ų60.617%0.16937%0.365CS..G310 helixtrans-69.4-24.6177.3-70.50000113.7D523 S527 S528 C536 I537 D538D523-C525 PolarHBondContact O-N 2.81Å; D523-C525 WeakPolarHBondContact OD1-CA 3.17Å; D523-C525 WeakPolarHBondContact OD1-CB 3.38Å; D523-C525 PolarHBondContact OD1-N 2.78Å; C525-S527 PolarHBondContact O-N 3.37Å; C525-S527 VanDerWaalsContact O-N 3.09Å; C525-S528 PolarHBondContact O-N 3.14Å; C525-C536 WeakPolarHBondContact CA-SG 3.44Å; C525-C536 HydrophobicContact CB-CB 3.67Å; C525-C536 WeakPolarHBondContact CB-SG 3.04Å; C525-C536 WeakPolarHBondContact SG-CB 3Å; C525-C536 CovalentContact SG-SG 2.03Å; C525-C536 PolarHBondContact SG-SG 3.29Å; C525-I537 VanDerWaalsContact SG-C 3.5Å; C525-I537 PolarHBondContact SG-N 3.36Å; C525-I537 VanDerWaalsContact SG-N 3.45Å; C525-D538 HydrophobicContact CB-CB 4.45Å; C525-D538 PolarHBondContact SG-N 3.01Å; C525-D538 VanDerWaalsContact SG-N 3.36Å
526A64.8Low67.5Low80 Ų8061 Ų6166%0.66136%0.364SS*.G310 helixtrans-53.9-27.317100000113.3D523 E524 S528D523-A526 WeakPolarHBondContact O-CB 3.4Å; D523-A526 PolarHBondContact O-N 2.84Å; D523-A526 PolarHBondContact OD1-N 3.31Å; E524-A526 VanDerWaalsContact C-N 3.3Å; E524-A526 PolarHBondContact O-N 2.94Å; A526-S528 VanDerWaalsContact C-N 3.32Å; A526-S528 PolarHBondContact O-N 3.3Å
527S58.8Low67.5Low88 Ų8859 Ų5962%0.61535%0.349SS*.G310 helixtrans-81.2-3.3178.572.90000115E524 C525 P529E524-S527 PolarHBondContact O-N 2.93Å; E524-S527 PolarHBondContact O-OG 3.07Å; C525-S527 PolarHBondContact O-N 3.37Å; C525-S527 VanDerWaalsContact O-N 3.09Å; S527-P529 WeakPolarHBondContact OG-CD 3.02Å
528S61.5Low66.6Low96 Ų9657.8 Ų57.867%0.67135%0.345SS*.  trans48.755.8-167.3-58.80000112.9C525 A526 C530C525-S528 PolarHBondContact O-N 3.14Å; A526-S528 VanDerWaalsContact C-N 3.32Å; A526-S528 PolarHBondContact O-N 3.3Å; S528-C530 VanDerWaalsContact C-N 3.31Å; S528-C530 PolarHBondContact O-N 3.29Å
529P65.2Low65.8Low6 Ų661 Ų614%0.03936%0.362CS..  trans-72.7-22.9-169.130.1-35.9000113.7E524 S527 F545 R557E524-P529 WeakPolarHBondContact O-CD 3.39Å; E524-P529 WeakPolarHBondContact O-CG 3.03Å; S527-P529 WeakPolarHBondContact OG-CD 3.02Å; P529-F545 HydrophobicContact CB-CD2 4.07Å; P529-F545 HydrophobicContact CB-CE1 4.48Å; P529-F545 HydrophobicContact CB-CE2 3.56Å; P529-F545 HydrophobicContact CB-CZ 3.82Å; P529-F545 HydrophobicContact CG-CD2 3.41Å; P529-F545 VanDerWaalsContact CG-CD2 3.41Å; P529-F545 HydrophobicContact CG-CE2 3.46Å; P529-F545 VanDerWaalsContact CG-CE2 3.46Å; P529-F545 HydrophobicContact CG-CG 4.01Å; P529-F545 HydrophobicContact CG-CZ 4.08Å; P529-R557 VanDerWaalsContact CB-NH1 3.28Å
530C72Confident64.9Low17 Ų1762.6 Ų62.612%0.11538%0.378CS..  trans-76.8133.1-178-51.70000111.9S528 A534 C536 C547 R557S528-C530 VanDerWaalsContact C-N 3.31Å; S528-C530 PolarHBondContact O-N 3.29Å; C530-A534 HydrophobicContact CB-CB 4.02Å; C530-C536 WeakPolarHBondContact SG-CA 3.09Å; C530-C536 WeakPolarHBondContact SG-CB 3.47Å; C530-C547 WeakPolarHBondContact CA-SG 3.36Å; C530-C547 HydrophobicContact CB-CB 3.76Å; C530-C547 WeakPolarHBondContact CB-SG 3.34Å; C530-C547 WeakPolarHBondContact SG-CA 3.46Å; C530-C547 WeakPolarHBondContact SG-CB 3.35Å; C530-C547 CovalentContact SG-SG 2.02Å; C530-C547 PolarHBondContact SG-SG 3.43Å; C530-R557 WeakPolarHBondContact CA-O 3.46Å
531K73.3Confident64.3Low117 Ų11759 Ų5951%0.50936%0.364SS..  trans-91174.2178.6-58-53.9-178-173.60111.4G533 A534 R557 E559K531-G533 PolarHBondContact O-N 2.92Å; K531-A534 VanDerWaalsContact O-CB 3.3Å; K531-A534 WeakPolarHBondContact O-CB 3.45Å; K531-A534 PolarHBondContact O-N 3.06Å; K531-R557 PolarHBondContact N-O 3.44Å; K531-E559 HydrophobicContact CB-CB 4.47Å; K531-E559 HydrophobicContact CG-CB 4.21Å
532N67.8Low63.7Low80 Ų8059.5 Ų59.543%0.42837%0.366SS..THydrogen-bonded Turntrans54.828.1171.6-56.1-41.3000115.7A534 F553 C558N532-A534 VanDerWaalsContact C-N 3.27Å; N532-A534 PolarHBondContact O-N 3.38Å; N532-F553 HydrophobicContact CB-CD1 3.98Å; N532-F553 HydrophobicContact CB-CD2 3.82Å; N532-F553 HydrophobicContact CB-CE1 3.77Å; N532-F553 HydrophobicContact CB-CE2 3.57Å; N532-F553 HydrophobicContact CB-CG 4Å; N532-F553 HydrophobicContact CB-CZ 3.54Å; N532-F553 VanDerWaalsContact CG-CE1 3.41Å; N532-F553 VanDerWaalsContact ND2-CD1 3.3Å; N532-F553 WeakPolarHBondContact ND2-CD1 3.46Å; N532-F553 WeakPolarHBondContact ND2-CE1 3.37Å; N532-C558 PolarHBondContact ND2-O 3.41Å
533G68.8Low63.1Low42 Ų4266.2 Ų66.243%0.43339%0.389SS..THydrogen-bonded Turntrans71.217.8178.900000114.6K531 R550K531-G533 PolarHBondContact O-N 2.92Å; G533-R550 VanDerWaalsContact O-CZ 3.3Å; G533-R550 PolarHBondContact O-NE 2.8Å; G533-R550 PolarHBondContact O-NH2 3.5Å
534A71.5Confident63.1Low15 Ų1564.1 Ų64.112%0.12438%0.381CS..PPolyproline II helixtrans-6715117300000112.2C530 K531 N532 H548 C558C530-A534 HydrophobicContact CB-CB 4.02Å; K531-A534 VanDerWaalsContact O-CB 3.3Å; K531-A534 WeakPolarHBondContact O-CB 3.45Å; K531-A534 PolarHBondContact O-N 3.06Å; N532-A534 VanDerWaalsContact C-N 3.27Å; N532-A534 PolarHBondContact O-N 3.38Å; A534-H548 WeakPolarHBondContact CB-O 3.46Å; A534-C558 HydrophobicContact CB-CB 3.66Å; A534-C558 VanDerWaalsContact CB-SG 3.51Å
535T80.3Confident62.7Low89 Ų8963.6 Ų63.655%0.54638%0.378SS..EExtended strand (participates in β ladder)trans-90.6121-176.1-55.30000110.1H548T535-H548 PolarHBondContact N-O 3.49Å; T535-H548 PolarHBondContact O-N 3.02Å
536C72.3Confident62.8Low35 Ų3569.5 Ų69.524%0.23640%0.397CS..EExtended strand (participates in β ladder)trans-75.2135.3174.7-162.50000111.4C525 C530C525-C536 WeakPolarHBondContact CA-SG 3.44Å; C525-C536 HydrophobicContact CB-CB 3.67Å; C525-C536 WeakPolarHBondContact CB-SG 3.04Å; C525-C536 WeakPolarHBondContact SG-CB 3Å; C525-C536 CovalentContact SG-SG 2.03Å; C525-C536 PolarHBondContact SG-SG 3.29Å; C530-C536 WeakPolarHBondContact SG-CA 3.09Å; C530-C536 WeakPolarHBondContact SG-CB 3.47Å
537I72.2Confident62.9Low65 Ų6566.2 Ų66.233%0.33337%0.369SS..EExtended strand (participates in β ladder)trans-124.7115173.5-54.5175.3000107.8C525 L539 F545 R546 H548C525-I537 VanDerWaalsContact SG-C 3.5Å; C525-I537 PolarHBondContact SG-N 3.36Å; C525-I537 VanDerWaalsContact SG-N 3.45Å; I537-L539 HydrophobicContact CG2-CD2 4.43Å; I537-F545 CarbonylContact O-C 3.41Å; I537-F545 WeakPolarHBondContact O-CA 3.46Å; I537-R546 WeakPolarHBondContact CB-O 3.32Å; I537-R546 PolarHBondContact N-O 2.89Å; I537-R546 PolarHBondContact O-N 3.37Å; I537-H548 HydrophobicContact CD1-CB 4.14Å
538D60.1Low63.6Low60 Ų6067.6 Ų67.632%0.32137%0.365SS..  trans-72.8138.9178.7-160.141000110.6D523 E524 C525D523-D538 WeakPolarHBondContact CA-OD1 3.49Å; E524-D538 PolarHBondContact N-OD1 2.03Å; C525-D538 HydrophobicContact CB-CB 4.45Å; C525-D538 PolarHBondContact SG-N 3.01Å; C525-D538 VanDerWaalsContact SG-N 3.36Å
539L55.8Low63.9Low68 Ų6864.4 Ų64.436%0.35634%0.343SS..  trans-142.9123.8-172.4-71.1178.4000111.1I537 G541 R546I537-L539 HydrophobicContact CG2-CD2 4.43Å; L539-G541 PolarHBondContact O-N 2.04Å; L539-R546 HydrophobicContact CD1-CB 3.72Å
540P50.1Low64.3Low108 Ų10871.7 Ų71.770%0.70137%0.37SS*.  trans-74.5127.1-175.628.2-34.4000112.7D521D521-P540 WeakPolarHBondContact OD1-CA 3.43Å; D521-P540 WeakPolarHBondContact OD1-CB 3.07Å; D521-P540 VanDerWaalsContact OD2-CA 3.28Å; D521-P540 WeakPolarHBondContact OD2-CA 3.48Å
541G51.1Low64.2Low16 Ų1677.9 Ų77.917%0.16540%0.397CS..SBendtrans127.8-177.817600000116.5D521 L539 Y543D521-G541 PolarHBondContact OD2-N 3.5Å; L539-G541 PolarHBondContact O-N 2.04Å; G541-Y543 PolarHBondContact O-N 2.94Å
542N44.6Very low63.8Low71 Ų7172.6 Ų72.638%0.3838%0.376SS..SBendtrans-69.521-177.1-161.433.6000115.4K510 F511K510-N542 HydrophobicContact CB-CB 4.44Å; F511-N542 WeakPolarHBondContact CA-OD1 3.4Å; F511-N542 WeakPolarHBondContact CB-OD1 3.34Å; F511-N542 PolarHBondContact N-OD1 3.4Å; F511-N542 VanDerWaalsContact O-CA 3.26Å; F511-N542 WeakPolarHBondContact O-CA 3.26Å; F511-N542 PolarHBondContact O-OD1 3.06Å
543Y47.7Very low64Low201 Ų20170.3 Ų70.379%0.78836%0.362SS*.SBendtrans-140.887.4178.4-68.6-76.9000108.6G541G541-Y543 PolarHBondContact O-N 2.94Å
544C57.9Low63.9Low44 Ų4470.5 Ų70.530%0.29736%0.357SS..  trans-11.3148.7169.6-63.10000117.5F511 E524 R546F511-C544 WeakPolarHBondContact CD1-SG 3.49Å; F511-C544 VanDerWaalsContact CE1-SG 3.52Å; E524-C544 WeakPolarHBondContact OE2-CA 3.08Å; C544-R546 PolarHBondContact O-N 3.26Å
545F57.3Low63Low12 Ų1271.1 Ų71.15%0.05337%0.365CS..  trans-22.2127.2157.266.9-74.6000114.1E524 P529 I537 C547 R557E524-F545 HydrophobicContact CB-CB 3.88Å; E524-F545 HydrophobicContact CB-CD1 3.33Å; E524-F545 HydrophobicContact CB-CE1 4.21Å; E524-F545 HydrophobicContact CB-CG 3.79Å; E524-F545 HydrophobicContact CG-CD1 3.93Å; E524-F545 WeakPolarHBondContact OE2-CD1 3.28Å; E524-F545 PolarHBondContact OE2-N 3.04Å; P529-F545 HydrophobicContact CB-CD2 4.07Å; P529-F545 HydrophobicContact CB-CE1 4.48Å; P529-F545 HydrophobicContact CB-CE2 3.56Å; P529-F545 HydrophobicContact CB-CZ 3.82Å; P529-F545 HydrophobicContact CG-CD2 3.41Å; P529-F545 VanDerWaalsContact CG-CD2 3.41Å; P529-F545 HydrophobicContact CG-CE2 3.46Å; P529-F545 VanDerWaalsContact CG-CE2 3.46Å; P529-F545 HydrophobicContact CG-CG 4.01Å; P529-F545 HydrophobicContact CG-CZ 4.08Å; I537-F545 CarbonylContact O-C 3.41Å; I537-F545 WeakPolarHBondContact O-CA 3.46Å; F545-C547 VanDerWaalsContact CE2-SG 3.53Å; F545-R557 HydrophobicContact CE2-CG 4.1Å; F545-R557 HydrophobicContact CZ-CG 3.98Å; F545-R557 VanDerWaalsContact CZ-CZ 3.49Å
546R64.9Low62Low149 Ų14971.6 Ų71.656%0.56237%0.369SS*.EExtended strand (participates in β ladder)trans-96110.3175.7-169.7179.570.4-175.82.1110.1I537 L539 C544 H548I537-R546 WeakPolarHBondContact CB-O 3.32Å; I537-R546 PolarHBondContact N-O 2.89Å; I537-R546 PolarHBondContact O-N 3.37Å; L539-R546 HydrophobicContact CD1-CB 3.72Å; C544-R546 PolarHBondContact O-N 3.26Å; R546-H548 PolarHBondContact O-N 2.04Å
547C67.6Low61.9Low11 Ų1174.8 Ų74.87%0.07438%0.377CS..EExtended strand (participates in β ladder)trans-67.8117.2165.7-62.50000110.2C530 F545 C549 C558C530-C547 WeakPolarHBondContact CA-SG 3.36Å; C530-C547 HydrophobicContact CB-CB 3.76Å; C530-C547 WeakPolarHBondContact CB-SG 3.34Å; C530-C547 WeakPolarHBondContact SG-CA 3.46Å; C530-C547 WeakPolarHBondContact SG-CB 3.35Å; C530-C547 CovalentContact SG-SG 2.02Å; C530-C547 PolarHBondContact SG-SG 3.43Å; F545-C547 VanDerWaalsContact CE2-SG 3.53Å; C547-C549 PolarHBondContact O-N 3.47Å; C547-C558 WeakPolarHBondContact CB-SG 3.35Å
548H73.8Confident61.6Low117 Ų11771.7 Ų71.754%0.54236%0.361SS..EExtended strand (participates in β ladder)trans-80.697.8166.3-17648.8000108.4A534 T535 I537 R546A534-H548 WeakPolarHBondContact CB-O 3.46Å; T535-H548 PolarHBondContact N-O 3.49Å; T535-H548 PolarHBondContact O-N 3.02Å; I537-H548 HydrophobicContact CD1-CB 4.14Å; R546-H548 PolarHBondContact O-N 2.04Å
549C68.5Low62Low30 Ų3072.8 Ų72.820%0.20336%0.364CS..PPolyproline II helixtrans-61.8142.7179.6-51.90000111C547 F553 C558C547-C549 PolarHBondContact O-N 3.47Å; C549-F553 HydrophobicContact CB-CB 4.22Å; C549-F553 WeakPolarHBondContact CB-O 3.39Å; C549-C558 WeakPolarHBondContact CA-SG 3.49Å; C549-C558 HydrophobicContact CB-CB 3.75Å; C549-C558 WeakPolarHBondContact CB-SG 3.44Å; C549-C558 PolarHBondContact N-SG 3.39Å; C549-C558 VanDerWaalsContact SG-CA 3.54Å; C549-C558 WeakPolarHBondContact SG-CB 3.26Å; C549-C558 CovalentContact SG-SG 2.03Å; C549-C558 PolarHBondContact SG-SG 3.41Å
550R72.6Confident62.6Low159 Ų15973.8 Ų73.860%0.637%0.369SS*.PPolyproline II helixtrans-65.3154.8156.8-60.6-174.8-173.8-158.43.1107.4G533 F553G533-R550 VanDerWaalsContact O-CZ 3.3Å; G533-R550 PolarHBondContact O-NE 2.8Å; G533-R550 PolarHBondContact O-NH2 3.5Å; R550-F553 PolarHBondContact O-N 2.86Å
551Q70.8Confident63.3Low146 Ų14670.5 Ų70.568%0.68235%0.345SS*.THydrogen-bonded Turntrans-55.7151.4173.9-51.7-176.6138.200110F553 D580Q551-F553 VanDerWaalsContact C-N 3.31Å; Q551-F553 PolarHBondContact O-N 2.75Å; Q551-D580 VanDerWaalsContact CB-CG 3.41Å; Q551-D580 WeakPolarHBondContact CB-OD1 3.39Å; Q551-D580 WeakPolarHBondContact CB-OD2 3.34Å; Q551-D580 PolarHBondContact NE2-OD2 3.1Å
552G64Low64.1Low7 Ų772 Ų727%0.07235%0.351CS..THydrogen-bonded Turntrans82.2-9.1-169.700000116.4N561 V562 D580G552-N561 PolarHBondContact O-OD1 3.08Å; G552-V562 PolarHBondContact O-N 3.34Å; G552-D580 VanDerWaalsContact CA-CA 3.47Å; G552-D580 PolarHBondContact N-OD1 2.84Å
553F73.1Confident65.3Low31 Ų3172.3 Ų72.314%0.13635%0.353CS..EExtended strand (participates in β ladder)trans-121.7142.3179-63.9-74.1000112.9N532 C549 R550 Q551 C558 I560 N561 V579N532-F553 HydrophobicContact CB-CD1 3.98Å; N532-F553 HydrophobicContact CB-CD2 3.82Å; N532-F553 HydrophobicContact CB-CE1 3.77Å; N532-F553 HydrophobicContact CB-CE2 3.57Å; N532-F553 HydrophobicContact CB-CG 4Å; N532-F553 HydrophobicContact CB-CZ 3.54Å; N532-F553 VanDerWaalsContact CG-CE1 3.41Å; N532-F553 VanDerWaalsContact ND2-CD1 3.3Å; N532-F553 WeakPolarHBondContact ND2-CD1 3.46Å; N532-F553 WeakPolarHBondContact ND2-CE1 3.37Å; C549-F553 HydrophobicContact CB-CB 4.22Å; C549-F553 WeakPolarHBondContact CB-O 3.39Å; R550-F553 PolarHBondContact O-N 2.86Å; Q551-F553 VanDerWaalsContact C-N 3.31Å; Q551-F553 PolarHBondContact O-N 2.75Å; F553-C558 HydrophobicContact CB-CB 4.14Å; F553-I560 WeakPolarHBondContact CA-O 3.49Å; F553-N561 WeakPolarHBondContact CE1-OD1 3.31Å; F553-V579 HydrophobicContact CD2-CG1 4.27Å; F553-V579 HydrophobicContact CE1-CG1 4.3Å; F553-V579 HydrophobicContact CE1-CG2 4.17Å; F553-V579 HydrophobicContact CE2-CG1 3.28Å; F553-V579 HydrophobicContact CZ-CB 4.12Å; F553-V579 HydrophobicContact CZ-CG1 3.3Å; F553-V579 HydrophobicContact CZ-CG2 3.67Å
554S64.9Low66.7Low46 Ų4664.8 Ų64.832%0.32233%0.325SS..EExtended strand (participates in β ladder)trans-138.9-169.9176.769.40000111.2C558 E559 I560 V562S554-C558 CarbonylContact O-C 3.28Å; S554-C558 VanDerWaalsContact O-CA 3.23Å; S554-C558 WeakPolarHBondContact O-CA 3.16Å; S554-E559 PolarHBondContact O-N 2.98Å; S554-I560 PolarHBondContact N-O 3.33Å; S554-I560 WeakPolarHBondContact O-CB 3.31Å; S554-I560 PolarHBondContact O-N 2.89Å; S554-V562 VanDerWaalsContact CB-CG2 3.45Å; S554-V562 WeakPolarHBondContact OG-CG2 3.01Å
555G53.8Low67.3Low28 Ų2863.7 Ų63.729%0.28932%0.317SS..SBendtrans82.8163.1-167.300000112.7R557 C558 E559G555-R557 PolarHBondContact O-N 3.12Å; G555-C558 PolarHBondContact O-N 3.44Å; G555-E559 VanDerWaalsContact C-OE2 3.24Å; G555-E559 WeakPolarHBondContact CA-OE2 3.45Å
556P59.7Low68.1Low99 Ų9967.5 Ų67.564%0.64335%0.346SS*.THydrogen-bonded Turntrans-65.8-20.9-173.127.5-34.9000113.6
557R68.9Low68.3Low103 Ų10364.7 Ų64.739%0.38935%0.349SS..THydrogen-bonded Turntrans-115.410.4177.8-56.8178.9174.8-104.9-3.9113.1P529 C530 K531 F545 G555 E559P529-R557 VanDerWaalsContact CB-NH1 3.28Å; C530-R557 WeakPolarHBondContact CA-O 3.46Å; K531-R557 PolarHBondContact N-O 3.44Å; F545-R557 HydrophobicContact CE2-CG 4.1Å; F545-R557 HydrophobicContact CZ-CG 3.98Å; F545-R557 VanDerWaalsContact CZ-CZ 3.49Å; G555-R557 PolarHBondContact O-N 3.12Å; R557-E559 WeakPolarHBondContact CA-OE2 3.01Å; R557-E559 HydrophobicContact CB-CB 4.46Å; R557-E559 WeakPolarHBondContact CB-OE1 3.05Å; R557-E559 PolarHBondContact N-OE1 3.19Å; R557-E559 PolarHBondContact N-OE2 2.96Å; R557-E559 PolarHBondContact O-N 2.75Å
558C65.5Low68.3Low0 Ų069 Ų690%038%0.379CS..SBendtrans57.832.6-171.6-46.60000112.7N532 A534 C547 C549 F553 S554 G555N532-C558 PolarHBondContact ND2-O 3.41Å; A534-C558 HydrophobicContact CB-CB 3.66Å; A534-C558 VanDerWaalsContact CB-SG 3.51Å; C547-C558 WeakPolarHBondContact CB-SG 3.35Å; C549-C558 WeakPolarHBondContact CA-SG 3.49Å; C549-C558 HydrophobicContact CB-CB 3.75Å; C549-C558 WeakPolarHBondContact CB-SG 3.44Å; C549-C558 PolarHBondContact N-SG 3.39Å; C549-C558 VanDerWaalsContact SG-CA 3.54Å; C549-C558 WeakPolarHBondContact SG-CB 3.26Å; C549-C558 CovalentContact SG-SG 2.03Å; C549-C558 PolarHBondContact SG-SG 3.41Å; F553-C558 HydrophobicContact CB-CB 4.14Å; S554-C558 CarbonylContact O-C 3.28Å; S554-C558 VanDerWaalsContact O-CA 3.23Å; S554-C558 WeakPolarHBondContact O-CA 3.16Å; G555-C558 PolarHBondContact O-N 3.44Å
559E68.7Low68.5Low82 Ų8264.2 Ų64.238%0.38336%0.358SS..  trans-87.7-20-177.370.2-83.9-117.700113.1K531 S554 G555 R557K531-E559 HydrophobicContact CB-CB 4.47Å; K531-E559 HydrophobicContact CG-CB 4.21Å; S554-E559 PolarHBondContact O-N 2.98Å; G555-E559 VanDerWaalsContact C-OE2 3.24Å; G555-E559 WeakPolarHBondContact CA-OE2 3.45Å; R557-E559 WeakPolarHBondContact CA-OE2 3.01Å; R557-E559 HydrophobicContact CB-CB 4.46Å; R557-E559 WeakPolarHBondContact CB-OE1 3.05Å; R557-E559 PolarHBondContact N-OE1 3.19Å; R557-E559 PolarHBondContact N-OE2 2.96Å; R557-E559 PolarHBondContact O-N 2.75Å
560I68.7Low69.2Low90 Ų9063.6 Ų63.646%0.46235%0.354SS..EExtended strand (participates in β ladder)trans-95.4123.7-177.7-46.1-178.8000107.7F553 S554 V562F553-I560 WeakPolarHBondContact CA-O 3.49Å; S554-I560 PolarHBondContact N-O 3.33Å; S554-I560 WeakPolarHBondContact O-CB 3.31Å; S554-I560 PolarHBondContact O-N 2.89Å; I560-V562 PolarHBondContact O-N 2.69Å
561N65Low69.5Low38 Ų3862.1 Ų62.120%0.20335%0.352CS..EExtended strand (participates in β ladder)trans-65.9131.5164.3-157.556.8000107.4G552 F553 D563 D577 V578 V579G552-N561 PolarHBondContact O-OD1 3.08Å; F553-N561 WeakPolarHBondContact CE1-OD1 3.31Å; N561-D563 PolarHBondContact O-N 3.2Å; N561-D563 VanDerWaalsContact O-N 3.07Å; N561-D577 VanDerWaalsContact ND2-CG 3.26Å; N561-D577 PolarHBondContact ND2-OD1 3.4Å; N561-D577 VanDerWaalsContact ND2-OD1 3.15Å; N561-D577 PolarHBondContact ND2-OD2 3.14Å; N561-V578 PolarHBondContact ND2-O 3.18Å; N561-V579 WeakPolarHBondContact OD1-CG2 3.34Å
562V68.7Low69.6Low48 Ų4859.2 Ų59.229%0.29134%0.338SS..  trans-69.4108.8172.6174.10000106.3G552 S554 I560 E564G552-V562 PolarHBondContact O-N 3.34Å; S554-V562 VanDerWaalsContact CB-CG2 3.45Å; S554-V562 WeakPolarHBondContact OG-CG2 3.01Å; I560-V562 PolarHBondContact O-N 2.69Å; V562-E564 VanDerWaalsContact C-N 3.25Å; V562-E564 WeakPolarHBondContact CB-OE1 3.5Å; V562-E564 HydrophobicContact CG1-CG 4.03Å; V562-E564 VanDerWaalsContact CG1-OE1 3.26Å; V562-E564 WeakPolarHBondContact CG1-OE1 3.39Å; V562-E564 VanDerWaalsContact O-CD 3.26Å; V562-E564 PolarHBondContact O-N 3.31Å
563D70.1Confident70.2Confident78 Ų7859.9 Ų59.942%0.41735%0.346SS..  trans-67.789.8171.7-178.7-22.3000108.5N561 C565 S566 D577N561-D563 PolarHBondContact O-N 3.2Å; N561-D563 VanDerWaalsContact O-N 3.07Å; D563-C565 PolarHBondContact O-N 2.93Å; D563-C565 VanDerWaalsContact OD1-CA 3.23Å; D563-C565 WeakPolarHBondContact OD1-CA 3.4Å; D563-C565 WeakPolarHBondContact OD1-CB 3.2Å; D563-C565 PolarHBondContact OD1-N 3.5Å; D563-S566 WeakPolarHBondContact CB-OG 3.01Å; D563-S566 WeakPolarHBondContact O-CB 3.25Å; D563-S566 PolarHBondContact O-N 3.22Å; D563-S566 PolarHBondContact O-OG 3.32Å; D563-S566 PolarHBondContact OD1-N 3.36Å; D563-S566 PolarHBondContact OD1-OG 3.21Å; D563-D577 WeakPolarHBondContact CA-OD1 3.44Å
564E75.6Confident70.4Confident43 Ų4365.3 Ų65.320%0.20137%0.369CS..G310 helixtrans-67.6-18177.6-81.1103.3-159.800112.1V562 S566 S567 G581 F582V562-E564 VanDerWaalsContact C-N 3.25Å; V562-E564 WeakPolarHBondContact CB-OE1 3.5Å; V562-E564 HydrophobicContact CG1-CG 4.03Å; V562-E564 VanDerWaalsContact CG1-OE1 3.26Å; V562-E564 WeakPolarHBondContact CG1-OE1 3.39Å; V562-E564 VanDerWaalsContact O-CD 3.26Å; V562-E564 PolarHBondContact O-N 3.31Å; E564-S566 VanDerWaalsContact C-N 3.29Å; E564-S566 PolarHBondContact O-N 3.08Å; E564-S567 PolarHBondContact O-N 3.31Å; E564-S567 PolarHBondContact O-OG 3.45Å; E564-G581 VanDerWaalsContact OE2-C 3.23Å; E564-G581 WeakPolarHBondContact OE2-CA 3.39Å; E564-G581 PolarHBondContact OE2-N 3Å; E564-F582 HydrophobicContact CB-CB 4.2Å; E564-F582 HydrophobicContact CB-CD1 3.88Å; E564-F582 HydrophobicContact CB-CG 4.49Å
565C71.9Confident71.1Confident20 Ų2064.9 Ų64.914%0.13537%0.366CS..G310 helixtrans-70.5-19.6172.5-66.30000113.9D563 S567 S568 C575 D577D563-C565 PolarHBondContact O-N 2.93Å; D563-C565 VanDerWaalsContact OD1-CA 3.23Å; D563-C565 WeakPolarHBondContact OD1-CA 3.4Å; D563-C565 WeakPolarHBondContact OD1-CB 3.2Å; D563-C565 PolarHBondContact OD1-N 3.5Å; C565-S567 PolarHBondContact O-N 2.7Å; C565-S568 PolarHBondContact O-N 3.01Å; C565-C575 WeakPolarHBondContact CA-SG 3.34Å; C565-C575 HydrophobicContact CB-CB 3.57Å; C565-C575 WeakPolarHBondContact CB-SG 3.37Å; C565-C575 WeakPolarHBondContact SG-CB 3.45Å; C565-C575 CovalentContact SG-SG 2.02Å; C565-C575 PolarHBondContact SG-SG 3.2Å; C565-D577 PolarHBondContact SG-N 2.78Å; C565-D577 VanDerWaalsContact SG-N 3.42Å
566S72.7Confident72.3Confident93 Ų9368.6 Ų68.665%0.6537%0.372SS*.G310 helixtrans-51.6-24171.3-54.50000114.1D563 E564 S568D563-S566 WeakPolarHBondContact CB-OG 3.01Å; D563-S566 WeakPolarHBondContact O-CB 3.25Å; D563-S566 PolarHBondContact O-N 3.22Å; D563-S566 PolarHBondContact O-OG 3.32Å; D563-S566 PolarHBondContact OD1-N 3.36Å; D563-S566 PolarHBondContact OD1-OG 3.21Å; E564-S566 VanDerWaalsContact C-N 3.29Å; E564-S566 PolarHBondContact O-N 3.08Å; S566-S568 VanDerWaalsContact C-N 3.32Å
567S70.7Confident73Confident90 Ų9066.9 Ų66.963%0.62936%0.358SS*.G310 helixtrans-86.72.2178.966.90000114.3E564 C565E564-S567 PolarHBondContact O-N 3.31Å; E564-S567 PolarHBondContact O-OG 3.45Å; C565-S567 PolarHBondContact O-N 2.7Å
568S67.8Low73.1Confident101 Ų10165 Ų6571%0.70636%0.357SS*.  trans45.855.5-168.6-61.40000112.8C565 S566 C570C565-S568 PolarHBondContact O-N 3.01Å; S566-S568 VanDerWaalsContact C-N 3.32Å; S568-C570 VanDerWaalsContact C-N 3.28Å; S568-C570 PolarHBondContact O-N 2.88Å
569P77.5Confident73.3Confident17 Ų1769.1 Ų69.111%0.1138%0.382CS..  trans-74.6-16.5-170.532.7-36.9000113.5F582 R594P569-F582 HydrophobicContact CB-CD1 4.23Å; P569-F582 HydrophobicContact CB-CD2 4.2Å; P569-F582 HydrophobicContact CB-CE1 3.82Å; P569-F582 HydrophobicContact CB-CE2 3.81Å; P569-F582 HydrophobicContact CB-CG 4.42Å; P569-F582 HydrophobicContact CB-CZ 3.61Å; P569-F582 HydrophobicContact CG-CD1 3.84Å; P569-F582 HydrophobicContact CG-CD2 3.65Å; P569-F582 HydrophobicContact CG-CE1 3.96Å; P569-F582 HydrophobicContact CG-CE2 3.8Å; P569-F582 HydrophobicContact CG-CG 3.7Å; P569-F582 HydrophobicContact CG-CZ 3.95Å; P569-R594 VanDerWaalsContact O-CB 3.24Å; P569-R594 WeakPolarHBondContact O-CB 3.5Å; P569-R594 VanDerWaalsContact O-CD 3.26Å; P569-R594 WeakPolarHBondContact O-CD 3.31Å; P569-R594 WeakPolarHBondContact O-CG 3.44Å
570C81.8Confident73.2Confident17 Ų1769.4 Ų69.412%0.11539%0.387CS..  trans-86.6122.7176.2-500000110.6S568 G573 C575 C584 R594S568-C570 VanDerWaalsContact C-N 3.28Å; S568-C570 PolarHBondContact O-N 2.88Å; C570-G573 WeakPolarHBondContact CB-O 3.02Å; C570-C575 HydrophobicContact CB-CB 4.36Å; C570-C575 WeakPolarHBondContact SG-CA 3.4Å; C570-C575 WeakPolarHBondContact SG-CB 3.47Å; C570-C584 VanDerWaalsContact CA-SG 3.51Å; C570-C584 HydrophobicContact CB-CB 3.78Å; C570-C584 WeakPolarHBondContact CB-SG 3.45Å; C570-C584 VanDerWaalsContact SG-CA 3.55Å; C570-C584 WeakPolarHBondContact SG-CB 3.24Å; C570-C584 CovalentContact SG-SG 2.01Å; C570-C584 PolarHBondContact SG-SG 3.26Å; C570-R594 CarbonylContact C-O 3.42Å; C570-R594 WeakPolarHBondContact CA-O 3.42Å
571F79.1Confident73.3Confident128 Ų12866.1 Ų66.156%0.56138%0.375SS*.SBendtrans-74-50.4179.2-68.6-88.2000111.8R594 E596F571-R594 HydrophobicContact CD2-CB 4.01Å; F571-R594 HydrophobicContact CE2-CB 4.25Å; F571-R594 PolarHBondContact N-O 2.9Å; F571-E596 HydrophobicContact CD2-CB 3.71Å; F571-E596 HydrophobicContact CE2-CB 4.03Å
572H73.7Confident73.8Confident84 Ų8467.3 Ų67.339%0.38938%0.378SS..SBendtrans-13257.8-175.4-50.5125.2000112.1S587 Y590 C595H572-S587 WeakPolarHBondContact O-CB 3.48Å; H572-S587 PolarHBondContact O-N 2.82Å; H572-S587 PolarHBondContact O-OG 2.82Å; H572-Y590 HydrophobicContact CB-CD1 4.19Å; H572-Y590 HydrophobicContact CB-CD2 3.15Å; H572-Y590 HydrophobicContact CB-CE1 4.46Å; H572-Y590 HydrophobicContact CB-CE2 3.43Å; H572-Y590 VanDerWaalsContact CB-CE2 3.43Å; H572-Y590 HydrophobicContact CB-CG 3.58Å; H572-Y590 AromaticContact CE1-CE1 3.97Å; H572-Y590 AromaticContact CE1-CZ 3.98Å; H572-Y590 AromaticContact CG-CD2 3.76Å; H572-Y590 AromaticContact CG-CE2 3.56Å; H572-Y590 AromaticContact CG-CZ 3.81Å; H572-Y590 AromaticContact ND1-CD1 3.59Å; H572-Y590 AromaticContact ND1-CD2 3.99Å; H572-Y590 AromaticContact ND1-CE1 3.41Å; H572-Y590 WeakPolarHBondContact ND1-CE1 3.45Å; H572-Y590 AromaticContact ND1-CE2 3.76Å; H572-Y590 AromaticContact ND1-CG 3.92Å; H572-Y590 AromaticContact ND1-CZ 3.53Å; H572-C595 HydrophobicContact CB-CB 4.35Å; H572-C595 PolarHBondContact ND1-O 2.88Å; H572-C595 WeakPolarHBondContact O-CB 3.33Å
573G75.6Confident74.3Confident22 Ų2270.6 Ų70.623%0.22739%0.386CS..EExtended strand (participates in β ladder)trans-174.2171.2179.600000113.3C570 L585C570-G573 WeakPolarHBondContact CB-O 3.02Å; G573-L585 CarbonylContact C-O 3.58Å; G573-L585 VanDerWaalsContact CA-O 3.3Å; G573-L585 WeakPolarHBondContact CA-O 3.45Å
574F78.1Confident74.9Confident144 Ų14467.7 Ų67.763%0.63237%0.372SS*.EExtended strand (participates in β ladder)trans-85.1125.1175.1-69-83.5000110Y576 L585F574-Y576 HydrophobicContact CB-CE2 3.98Å; F574-L585 PolarHBondContact N-O 2.95Å; F574-L585 PolarHBondContact O-N 3.05Å
575C79.5Confident75Confident38 Ų3870.2 Ų70.226%0.25739%0.386SS..EExtended strand (participates in β ladder)trans-80.1129.6177.4-163.40000110.6C565 C570C565-C575 WeakPolarHBondContact CA-SG 3.34Å; C565-C575 HydrophobicContact CB-CB 3.57Å; C565-C575 WeakPolarHBondContact CB-SG 3.37Å; C565-C575 WeakPolarHBondContact SG-CB 3.45Å; C565-C575 CovalentContact SG-SG 2.02Å; C565-C575 PolarHBondContact SG-SG 3.2Å; C570-C575 HydrophobicContact CB-CB 4.36Å; C570-C575 WeakPolarHBondContact SG-CA 3.4Å; C570-C575 WeakPolarHBondContact SG-CB 3.47Å
576Y78.9Confident75.4Confident106 Ų10670.9 Ų70.942%0.41639%0.391SS..EExtended strand (participates in β ladder)trans-115.1119.8170.9-71.6-87.2000109.7F574 F582 Y583 L585F574-Y576 HydrophobicContact CB-CE2 3.98Å; Y576-F582 WeakPolarHBondContact O-CA 3.37Å; Y576-Y583 VanDerWaalsContact CB-CZ 3.47Å; Y576-Y583 HydrophobicContact CD2-CE2 4.08Å; Y576-Y583 HydrophobicContact CG-CE1 4.17Å; Y576-Y583 HydrophobicContact CG-CE2 4.29Å; Y576-Y583 AromaticContact CG-CZ 3.8Å; Y576-Y583 PolarHBondContact N-O 3.33Å; Y576-Y583 PolarHBondContact O-N 2.04Å; Y576-L585 HydrophobicContact CD2-CB 3.8Å; Y576-L585 HydrophobicContact CE2-CB 3.54Å; Y576-L585 HydrophobicContact CE2-CD2 3.83Å; Y576-L585 HydrophobicContact CE2-CG 4.33Å
577D75.3Confident75.4Confident63 Ų6368.3 Ų68.334%0.33737%0.373SS..EExtended strand (participates in β ladder)trans-64132.8174-177.945.8000110.7N561 D563 C565N561-D577 VanDerWaalsContact ND2-CG 3.26Å; N561-D577 PolarHBondContact ND2-OD1 3.4Å; N561-D577 VanDerWaalsContact ND2-OD1 3.15Å; N561-D577 PolarHBondContact ND2-OD2 3.14Å; D563-D577 WeakPolarHBondContact CA-OD1 3.44Å; C565-D577 PolarHBondContact SG-N 2.78Å; C565-D577 VanDerWaalsContact SG-N 3.42Å
578V71.1Confident75.1Confident62 Ų6268.1 Ų68.138%0.37637%0.37SS..EExtended strand (participates in β ladder)trans-136.2177.2170.4-74.30000109.5N561 D580 G581 Y583N561-V578 PolarHBondContact ND2-O 3.18Å; V578-D580 PolarHBondContact O-N 2.88Å; V578-G581 CarbonylContact C-O 3.41Å; V578-G581 VanDerWaalsContact C-O 3.23Å; V578-G581 WeakPolarHBondContact CA-O 3.08Å; V578-G581 WeakPolarHBondContact CG2-O 3.37Å; V578-G581 PolarHBondContact N-O 2.96Å; V578-G581 VanDerWaalsContact N-O 3.09Å; V578-Y583 HydrophobicContact CG1-CD1 3.72Å; V578-Y583 HydrophobicContact CG1-CE1 3.84Å; V578-Y583 HydrophobicContact CG2-CD1 4.2Å
579V68.8Low74.9Confident88 Ų8863.8 Ų63.853%0.53334%0.34SS..THydrogen-bonded Turntrans-80.6121.2-179.4172.20000109.6F553 N561F553-V579 HydrophobicContact CD2-CG1 4.27Å; F553-V579 HydrophobicContact CE1-CG1 4.3Å; F553-V579 HydrophobicContact CE1-CG2 4.17Å; F553-V579 HydrophobicContact CE2-CG1 3.28Å; F553-V579 HydrophobicContact CZ-CB 4.12Å; F553-V579 HydrophobicContact CZ-CG1 3.3Å; F553-V579 HydrophobicContact CZ-CG2 3.67Å; N561-V579 WeakPolarHBondContact OD1-CG2 3.34Å
580D67.1Low74.8Confident88 Ų8864.8 Ų64.847%0.47134%0.342SS..THydrogen-bonded Turntrans67.845.4-179.4-160.817.4000113.2Q551 G552 V578Q551-D580 VanDerWaalsContact CB-CG 3.41Å; Q551-D580 WeakPolarHBondContact CB-OD1 3.39Å; Q551-D580 WeakPolarHBondContact CB-OD2 3.34Å; Q551-D580 PolarHBondContact NE2-OD2 3.1Å; G552-D580 VanDerWaalsContact CA-CA 3.47Å; G552-D580 PolarHBondContact N-OD1 2.84Å; V578-D580 PolarHBondContact O-N 2.88Å
581G69.7Low74.2Confident21 Ų2165.5 Ų65.522%0.21635%0.35CS..EExtended strand (participates in β ladder)trans143.5173.417700000112.7E564 V578E564-G581 VanDerWaalsContact OE2-C 3.23Å; E564-G581 WeakPolarHBondContact OE2-CA 3.39Å; E564-G581 PolarHBondContact OE2-N 3Å; V578-G581 CarbonylContact C-O 3.41Å; V578-G581 VanDerWaalsContact C-O 3.23Å; V578-G581 WeakPolarHBondContact CA-O 3.08Å; V578-G581 WeakPolarHBondContact CG2-O 3.37Å; V578-G581 PolarHBondContact N-O 2.96Å; V578-G581 VanDerWaalsContact N-O 3.09Å
582F77.2Confident73.9Confident63 Ų6360.8 Ų60.828%0.27634%0.337SS..EExtended strand (participates in β ladder)trans-112.1159.4170.661.3-82.6000109.2E564 P569 Y576 R594E564-F582 HydrophobicContact CB-CB 4.2Å; E564-F582 HydrophobicContact CB-CD1 3.88Å; E564-F582 HydrophobicContact CB-CG 4.49Å; P569-F582 HydrophobicContact CB-CD1 4.23Å; P569-F582 HydrophobicContact CB-CD2 4.2Å; P569-F582 HydrophobicContact CB-CE1 3.82Å; P569-F582 HydrophobicContact CB-CE2 3.81Å; P569-F582 HydrophobicContact CB-CG 4.42Å; P569-F582 HydrophobicContact CB-CZ 3.61Å; P569-F582 HydrophobicContact CG-CD1 3.84Å; P569-F582 HydrophobicContact CG-CD2 3.65Å; P569-F582 HydrophobicContact CG-CE1 3.96Å; P569-F582 HydrophobicContact CG-CE2 3.8Å; P569-F582 HydrophobicContact CG-CG 3.7Å; P569-F582 HydrophobicContact CG-CZ 3.95Å; Y576-F582 WeakPolarHBondContact O-CA 3.37Å; F582-R594 HydrophobicContact CE2-CG 3.63Å; F582-R594 HydrophobicContact CZ-CG 3.63Å
583Y78.5Confident74Confident117 Ų11764.2 Ų64.246%0.45936%0.357SS..EExtended strand (participates in β ladder)trans-124.3137160.480-85.8000110.2Y576 V578Y576-Y583 VanDerWaalsContact CB-CZ 3.47Å; Y576-Y583 HydrophobicContact CD2-CE2 4.08Å; Y576-Y583 HydrophobicContact CG-CE1 4.17Å; Y576-Y583 HydrophobicContact CG-CE2 4.29Å; Y576-Y583 AromaticContact CG-CZ 3.8Å; Y576-Y583 PolarHBondContact N-O 3.33Å; Y576-Y583 PolarHBondContact O-N 2.04Å; V578-Y583 HydrophobicContact CG1-CD1 3.72Å; V578-Y583 HydrophobicContact CG1-CE1 3.84Å; V578-Y583 HydrophobicContact CG2-CD1 4.2Å
584C82.4Confident74.3Confident17 Ų1768.3 Ų68.312%0.11537%0.366CS..EExtended strand (participates in β ladder)trans-91123176.7-58.40000109.9C570 C586 L593 R594 C595C570-C584 VanDerWaalsContact CA-SG 3.51Å; C570-C584 HydrophobicContact CB-CB 3.78Å; C570-C584 WeakPolarHBondContact CB-SG 3.45Å; C570-C584 VanDerWaalsContact SG-CA 3.55Å; C570-C584 WeakPolarHBondContact SG-CB 3.24Å; C570-C584 CovalentContact SG-SG 2.01Å; C570-C584 PolarHBondContact SG-SG 3.26Å; C584-C586 PolarHBondContact O-N 3.01Å; C584-L593 PolarHBondContact SG-O 3.17Å; C584-R594 VanDerWaalsContact SG-CA 3.57Å; C584-C595 WeakPolarHBondContact CB-SG 3.49Å
585L78.3Confident74.3Confident95 Ų9561.4 Ų61.450%0.49734%0.336SS..EExtended strand (participates in β ladder)trans-82.498.6162-174.272000107.1G573 F574 Y576G573-L585 CarbonylContact C-O 3.58Å; G573-L585 VanDerWaalsContact CA-O 3.3Å; G573-L585 WeakPolarHBondContact CA-O 3.45Å; F574-L585 PolarHBondContact N-O 2.95Å; F574-L585 PolarHBondContact O-N 3.05Å; Y576-L585 HydrophobicContact CD2-CB 3.8Å; Y576-L585 HydrophobicContact CE2-CB 3.54Å; Y576-L585 HydrophobicContact CE2-CD2 3.83Å; Y576-L585 HydrophobicContact CE2-CG 4.33Å
586C80.1Confident74.2Confident34 Ų3463.1 Ų63.123%0.2334%0.34CS..EExtended strand (participates in β ladder)trans-62.7140.1-177.6-56.10000111.9C584 Y590 C595C584-C586 PolarHBondContact O-N 3.01Å; C586-Y590 WeakPolarHBondContact CB-O 3.47Å; C586-C595 WeakPolarHBondContact CA-SG 3.5Å; C586-C595 HydrophobicContact CB-CB 3.77Å; C586-C595 WeakPolarHBondContact CB-SG 3.33Å; C586-C595 PolarHBondContact N-SG 2.04Å; C586-C595 WeakPolarHBondContact SG-CA 3.45Å; C586-C595 WeakPolarHBondContact SG-CB 3.47Å; C586-C595 CovalentContact SG-SG 2.03Å; C586-C595 PolarHBondContact SG-SG 3.13Å
587S72.8Confident74Confident40 Ų4063.7 Ų63.728%0.2835%0.346SS..PPolyproline II helixtrans-54.4144160.2-65.10000107.7H572 G589 Y590H572-S587 WeakPolarHBondContact O-CB 3.48Å; H572-S587 PolarHBondContact O-N 2.82Å; H572-S587 PolarHBondContact O-OG 2.82Å; S587-G589 PolarHBondContact O-N 2.94Å; S587-Y590 PolarHBondContact O-N 2.81Å; S587-Y590 VanDerWaalsContact O-N 3.13Å
588P64Low73.5Confident86 Ų8664.4 Ų64.456%0.55835%0.35SS*.THydrogen-bonded Turntrans-55.8145.3-177.2-14.825.8000109.6H617 Q618P588-H617 PolarHBondContact O-CE1 3.38Å; P588-Q618 VanDerWaalsContact C-CG 3.4Å; P588-Q618 HydrophobicContact CB-CG 4.04Å; P588-Q618 VanDerWaalsContact O-CD 3.26Å; P588-Q618 WeakPolarHBondContact O-CG 3.39Å; P588-Q618 PolarHBondContact O-NE2 3.43Å
589G63Low73.4Confident9 Ų964.9 Ų64.99%0.09335%0.35CS..THydrogen-bonded Turntrans88.2-9.9-173.800000115.4S587 I599S587-G589 PolarHBondContact O-N 2.94Å; G589-I599 WeakPolarHBondContact O-CB 3.31Å; G589-I599 PolarHBondContact O-N 3.33Å
590Y76.5Confident73.1Confident39 Ų3964.4 Ų64.415%0.15334%0.344CS..EExtended strand (participates in β ladder)trans-115.1149.5172.4-68-68.5000112.9H572 C586 S587 E597 D598 I599 H617H572-Y590 HydrophobicContact CB-CD1 4.19Å; H572-Y590 HydrophobicContact CB-CD2 3.15Å; H572-Y590 HydrophobicContact CB-CE1 4.46Å; H572-Y590 HydrophobicContact CB-CE2 3.43Å; H572-Y590 VanDerWaalsContact CB-CE2 3.43Å; H572-Y590 HydrophobicContact CB-CG 3.58Å; H572-Y590 AromaticContact CE1-CE1 3.97Å; H572-Y590 AromaticContact CE1-CZ 3.98Å; H572-Y590 AromaticContact CG-CD2 3.76Å; H572-Y590 AromaticContact CG-CE2 3.56Å; H572-Y590 AromaticContact CG-CZ 3.81Å; H572-Y590 AromaticContact ND1-CD1 3.59Å; H572-Y590 AromaticContact ND1-CD2 3.99Å; H572-Y590 AromaticContact ND1-CE1 3.41Å; H572-Y590 WeakPolarHBondContact ND1-CE1 3.45Å; H572-Y590 AromaticContact ND1-CE2 3.76Å; H572-Y590 AromaticContact ND1-CG 3.92Å; H572-Y590 AromaticContact ND1-CZ 3.53Å; C586-Y590 WeakPolarHBondContact CB-O 3.47Å; S587-Y590 PolarHBondContact O-N 2.81Å; S587-Y590 VanDerWaalsContact O-N 3.13Å; Y590-E597 WeakPolarHBondContact CA-O 3.26Å; Y590-D598 HydrophobicContact CD1-CB 4.47Å; Y590-D598 HydrophobicContact CE1-CB 4.26Å; Y590-D598 VanDerWaalsContact CE1-CG 3.47Å; Y590-D598 WeakPolarHBondContact CE1-OD1 3.05Å; Y590-I599 WeakPolarHBondContact O-CD1 3.47Å; Y590-H617 AromaticContact CD2-CE1 3.34Å; Y590-H617 WeakPolarHBondContact CD2-CE1 3.08Å; Y590-H617 AromaticContact CD2-ND1 3.64Å; Y590-H617 AromaticContact CE2-CE1 3.03Å; Y590-H617 WeakPolarHBondContact CE2-CE1 3.46Å; Y590-H617 AromaticContact CE2-CG 3.97Å; Y590-H617 AromaticContact CE2-ND1 3.09Å; Y590-H617 WeakPolarHBondContact CE2-ND1 3.42Å; Y590-H617 AromaticContact CE2-NE2 3.88Å; Y590-H617 AromaticContact CZ-CE1 3.9Å; Y590-H617 AromaticContact CZ-ND1 3.46Å
591A68.6Low73.2Confident32 Ų3262.3 Ų62.326%0.26433%0.333SS..EExtended strand (participates in β ladder)trans-141.8-173.417800000111.2C595 E596 E597 I599A591-C595 CarbonylContact O-C 3.52Å; A591-C595 VanDerWaalsContact O-C 3.31Å; A591-C595 WeakPolarHBondContact O-CA 3.36Å; A591-E596 PolarHBondContact O-N 2.84Å; A591-E597 PolarHBondContact N-O 2.03Å; A591-E597 WeakPolarHBondContact O-CB 3.19Å; A591-E597 PolarHBondContact O-N 2.89Å; A591-I599 HydrophobicContact CB-CD1 3.94Å; A591-I599 HydrophobicContact CB-CG1 3.47Å; A591-I599 VanDerWaalsContact CB-CG1 3.47Å
592G72.4Confident73.2Confident29 Ų2962.4 Ų62.430%0.29933%0.33SS..SBendtrans88.8166.9-168.900000112.3R594 C595G592-R594 PolarHBondContact O-N 3.06Å; G592-C595 PolarHBondContact O-N 2.97Å
593L75.6Confident72.8Confident156 Ų15664.7 Ų64.782%0.81735%0.349SS*.THydrogen-bonded Turntrans-69.8-18.5-174-67171.3000113.1C584 E596C584-L593 PolarHBondContact SG-O 3.17Å; L593-E596 PolarHBondContact N-OE2 3.33Å
594R81.9Confident71.9Confident107 Ų10766.6 Ų66.640%0.40437%0.367SS..THydrogen-bonded Turntrans-12213.8175.9-70.7176.5-59.1-177.98.2113.4P569 C570 F571 F582 C584 G592 E596P569-R594 VanDerWaalsContact O-CB 3.24Å; P569-R594 WeakPolarHBondContact O-CB 3.5Å; P569-R594 VanDerWaalsContact O-CD 3.26Å; P569-R594 WeakPolarHBondContact O-CD 3.31Å; P569-R594 WeakPolarHBondContact O-CG 3.44Å; C570-R594 CarbonylContact C-O 3.42Å; C570-R594 WeakPolarHBondContact CA-O 3.42Å; F571-R594 HydrophobicContact CD2-CB 4.01Å; F571-R594 HydrophobicContact CE2-CB 4.25Å; F571-R594 PolarHBondContact N-O 2.9Å; F582-R594 HydrophobicContact CE2-CG 3.63Å; F582-R594 HydrophobicContact CZ-CG 3.63Å; C584-R594 VanDerWaalsContact SG-CA 3.57Å; G592-R594 PolarHBondContact O-N 3.06Å; R594-E596 WeakPolarHBondContact CA-OE2 3.08Å; R594-E596 WeakPolarHBondContact CB-OE2 3.35Å; R594-E596 IonicContact CZ-OE1 2.92Å; R594-E596 PolarHBondContact N-OE2 3.3Å; R594-E596 IonicContact NE-OE1 2.91Å; R594-E596 PolarHBondContact NE-OE1 3.47Å; R594-E596 IonicContact NH2-OE1 2.68Å; R594-E596 PolarHBondContact NH2-OE1 3.09Å; R594-E596 PolarHBondContact O-N 3.47Å
595C78.6Confident71Confident0 Ų067.5 Ų67.50%037%0.374CS..SBendtrans57.434.2-171.5-45.60000111.9H572 C584 C586 A591 G592H572-C595 HydrophobicContact CB-CB 4.35Å; H572-C595 PolarHBondContact ND1-O 2.88Å; H572-C595 WeakPolarHBondContact O-CB 3.33Å; C584-C595 WeakPolarHBondContact CB-SG 3.49Å; C586-C595 WeakPolarHBondContact CA-SG 3.5Å; C586-C595 HydrophobicContact CB-CB 3.77Å; C586-C595 WeakPolarHBondContact CB-SG 3.33Å; C586-C595 PolarHBondContact N-SG 2.04Å; C586-C595 WeakPolarHBondContact SG-CA 3.45Å; C586-C595 WeakPolarHBondContact SG-CB 3.47Å; C586-C595 CovalentContact SG-SG 2.03Å; C586-C595 PolarHBondContact SG-SG 3.13Å; A591-C595 CarbonylContact O-C 3.52Å; A591-C595 VanDerWaalsContact O-C 3.31Å; A591-C595 WeakPolarHBondContact O-CA 3.36Å; G592-C595 PolarHBondContact O-N 2.97Å
596E77.5Confident70.7Confident73 Ų7368.7 Ų68.734%0.34138%0.38SS..  trans-88.7-13.517970.8-96.7-100.300113.5F571 A591 L593 R594F571-E596 HydrophobicContact CD2-CB 3.71Å; F571-E596 HydrophobicContact CE2-CB 4.03Å; A591-E596 PolarHBondContact O-N 2.84Å; L593-E596 PolarHBondContact N-OE2 3.33Å; R594-E596 WeakPolarHBondContact CA-OE2 3.08Å; R594-E596 WeakPolarHBondContact CB-OE2 3.35Å; R594-E596 IonicContact CZ-OE1 2.92Å; R594-E596 PolarHBondContact N-OE2 3.3Å; R594-E596 IonicContact NE-OE1 2.91Å; R594-E596 PolarHBondContact NE-OE1 3.47Å; R594-E596 IonicContact NH2-OE1 2.68Å; R594-E596 PolarHBondContact NH2-OE1 3.09Å; R594-E596 PolarHBondContact O-N 3.47Å
597E75.3Confident70.3Confident119 Ų11968.2 Ų68.256%0.55638%0.376SS*.EExtended strand (participates in β ladder)trans-97.8123.8178.6-51.8-177.5152.400108.2Y590 A591Y590-E597 WeakPolarHBondContact CA-O 3.26Å; A591-E597 PolarHBondContact N-O 2.03Å; A591-E597 WeakPolarHBondContact O-CB 3.19Å; A591-E597 PolarHBondContact O-N 2.89Å
598D64.3Low70.2Confident78 Ų7867.4 Ų67.442%0.41737%0.371SS..EExtended strand (participates in β ladder)trans-64.1133.4162.5-122-31.1000107.6Y590 D600Y590-D598 HydrophobicContact CD1-CB 4.47Å; Y590-D598 HydrophobicContact CE1-CB 4.26Å; Y590-D598 VanDerWaalsContact CE1-CG 3.47Å; Y590-D598 WeakPolarHBondContact CE1-OD1 3.05Å; D598-D600 PolarHBondContact O-N 3.1Å; D598-D600 VanDerWaalsContact O-N 3.16Å
599I67.9Low70.6Confident72 Ų7269 Ų6937%0.36938%0.381SS..  trans-75.3105.3168-63.3174000105.5G589 Y590 A591 D601G589-I599 WeakPolarHBondContact O-CB 3.31Å; G589-I599 PolarHBondContact O-N 3.33Å; Y590-I599 WeakPolarHBondContact O-CD1 3.47Å; A591-I599 HydrophobicContact CB-CD1 3.94Å; A591-I599 HydrophobicContact CB-CG1 3.47Å; A591-I599 VanDerWaalsContact CB-CG1 3.47Å; I599-D601 VanDerWaalsContact C-N 3.31Å; I599-D601 PolarHBondContact O-N 3.46Å
600D64.1Low71Confident78 Ų7871.2 Ų71.242%0.41739%0.391SS..  trans-56.395.3174.1-179.8-0.4000109.7D598 C602 V603D598-D600 PolarHBondContact O-N 3.1Å; D598-D600 VanDerWaalsContact O-N 3.16Å; D600-C602 PolarHBondContact O-N 3.25Å; D600-C602 WeakPolarHBondContact OD1-CB 3.25Å; D600-C602 PolarHBondContact OD1-N 2.77Å; D600-V603 HydrophobicContact CB-CG2 3.99Å; D600-V603 WeakPolarHBondContact O-CG2 3.02Å; D600-V603 PolarHBondContact O-N 3.09Å
601D69Low70.9Confident44 Ų4470.2 Ų70.224%0.23539%0.39CS..THydrogen-bonded Turntrans-68.2-5.8-176-90.3-43.2000110.4I599 D615 Q618 S619 Y620I599-D601 VanDerWaalsContact C-N 3.31Å; I599-D601 PolarHBondContact O-N 3.46Å; D601-D615 PolarHBondContact N-OD1 2.97Å; D601-Q618 WeakPolarHBondContact OD2-CA 3.27Å; D601-Q618 PolarHBondContact OD2-N 3Å; D601-S619 PolarHBondContact OD2-N 2.89Å; D601-Y620 HydrophobicContact CB-CD1 4.2Å; D601-Y620 WeakPolarHBondContact O-CD1 3.05Å
602C70.1Confident71.4Confident23 Ų2373.1 Ų73.116%0.15540%0.404CS..THydrogen-bonded Turntrans-80-18.1174.4-63.90000115.3D600 D604 S605 C613D600-C602 PolarHBondContact O-N 3.25Å; D600-C602 WeakPolarHBondContact OD1-CB 3.25Å; D600-C602 PolarHBondContact OD1-N 2.77Å; C602-D604 VanDerWaalsContact C-N 3.3Å; C602-D604 PolarHBondContact O-N 2.87Å; C602-S605 WeakPolarHBondContact O-CB 3.48Å; C602-S605 PolarHBondContact O-N 3.49Å; C602-S605 VanDerWaalsContact O-N 3.1Å; C602-S605 PolarHBondContact O-OG 3.42Å; C602-C613 WeakPolarHBondContact CA-SG 3.02Å; C602-C613 HydrophobicContact CB-CB 3.65Å; C602-C613 WeakPolarHBondContact CB-SG 3.41Å; C602-C613 WeakPolarHBondContact SG-CB 3.35Å; C602-C613 CovalentContact SG-SG 2.03Å; C602-C613 PolarHBondContact SG-SG 2.83Å
603V68.3Low71.5Confident110 Ų11073.4 Ų73.467%0.66740%0.401SS*.THydrogen-bonded Turntrans-62.9-32.5-172.1178.60000113.5D600D600-V603 HydrophobicContact CB-CG2 3.99Å; D600-V603 WeakPolarHBondContact O-CG2 3.02Å; D600-V603 PolarHBondContact O-N 3.09Å
604D59.9Low71.6Confident157 Ų15771.3 Ų71.384%0.8439%0.385SS*.THydrogen-bonded Turntrans-118.529.5172.4-86-40.7000111.8C602C602-D604 VanDerWaalsContact C-N 3.3Å; C602-D604 PolarHBondContact O-N 2.87Å
605S63.2Low70.7Confident36 Ų3668.6 Ų68.625%0.25238%0.379SS..  trans-65.1144.4-176.656.20000114C602 C607C602-S605 WeakPolarHBondContact O-CB 3.48Å; C602-S605 PolarHBondContact O-N 3.49Å; C602-S605 VanDerWaalsContact O-N 3.1Å; C602-S605 PolarHBondContact O-OG 3.42Å; S605-C607 PolarHBondContact O-N 3.44Å
606L71.5Confident69.9Low121 Ų12171.8 Ų71.863%0.63440%0.395SS*.  trans-83.59.8172.8-62.4171.2000112.7S608 Y620 Y632L606-S608 PolarHBondContact O-N 2.63Å; L606-Y620 WeakPolarHBondContact CB-OH 3.28Å; L606-Y620 WeakPolarHBondContact CG-OH 3.32Å; L606-Y620 PolarHBondContact N-OH 3.44Å; L606-Y632 HydrophobicContact CB-CD1 3.98Å; L606-Y632 HydrophobicContact CB-CE1 4.22Å; L606-Y632 HydrophobicContact CB-CG 4.35Å
607C72.7Confident68.7Low23 Ų2372 Ų7216%0.15540%0.396CS..  trans-61132.3-179.9-63.70000111.3S605 S611 C613 Y620 C622S605-C607 PolarHBondContact O-N 3.44Å; C607-S611 WeakPolarHBondContact CB-OG 3.49Å; C607-C613 HydrophobicContact CB-CB 4.41Å; C607-Y620 VanDerWaalsContact SG-CD2 3.53Å; C607-C622 WeakPolarHBondContact CA-SG 3.03Å; C607-C622 HydrophobicContact CB-CB 3.91Å; C607-C622 WeakPolarHBondContact CB-SG 3.03Å; C607-C622 WeakPolarHBondContact SG-CB 3.05Å; C607-C622 CovalentContact SG-SG 2.04Å; C607-C622 PolarHBondContact SG-SG 3.39Å
608S69.6Low67.8Low23 Ų2371.2 Ų71.216%0.16139%0.392CS..  trans-59144.8173.4-179.60000111.1L606 N610 S611 Y632 C633L606-S608 PolarHBondContact O-N 2.63Å; S608-N610 PolarHBondContact O-N 3.38Å; S608-S611 PolarHBondContact O-N 3.21Å; S608-S611 PolarHBondContact O-OG 2.94Å; S608-Y632 VanDerWaalsContact CB-O 3.3Å; S608-Y632 WeakPolarHBondContact CB-O 3.13Å; S608-Y632 PolarHBondContact N-O 3.08Å; S608-C633 WeakPolarHBondContact CB-O 3.43Å; S608-C633 PolarHBondContact OG-O 2.88Å
609P73.4Confident67.6Low119 Ų11970.3 Ų70.377%0.77339%0.393SS*.THydrogen-bonded Turntrans-60.1-10.8179.723.6-34.8000114.9S611P609-S611 VanDerWaalsContact C-N 3.29Å; P609-S611 PolarHBondContact O-N 3.32Å
610N70.3Confident67.7Low57 Ų5769.4 Ų69.431%0.30539%0.385SS..THydrogen-bonded Turntrans-93.233.4173.1-58.4-22.3000112.2S608 Q625 W628S608-N610 PolarHBondContact O-N 3.38Å; N610-Q625 VanDerWaalsContact O-CB 3.27Å; N610-Q625 WeakPolarHBondContact O-CB 3.13Å; N610-Q625 VanDerWaalsContact O-CG 3.32Å; N610-Q625 WeakPolarHBondContact O-CG 3.47Å; N610-Q625 PolarHBondContact O-N 2.03Å; N610-Q625 VanDerWaalsContact O-N 3.08Å; N610-W628 HydrophobicContact CB-CD2 4.22Å; N610-W628 HydrophobicContact CB-CG 4.3Å; N610-W628 VanDerWaalsContact ND2-CE2 3.3Å; N610-W628 WeakPolarHBondContact ND2-CZ2 3.39Å
611S73.9Confident68.3Low18 Ų1869.4 Ų69.413%0.12639%0.385CS..EExtended strand (participates in β ladder)trans-146.4162.217966.30000111.8C607 S608 P609 V623 C633C607-S611 WeakPolarHBondContact CB-OG 3.49Å; S608-S611 PolarHBondContact O-N 3.21Å; S608-S611 PolarHBondContact O-OG 2.94Å; P609-S611 VanDerWaalsContact C-N 3.29Å; P609-S611 PolarHBondContact O-N 3.32Å; S611-V623 WeakPolarHBondContact CA-O 3.39Å; S611-V623 WeakPolarHBondContact CB-O 3.16Å; S611-C633 WeakPolarHBondContact CB-SG 3.48Å
612V79.6Confident68.8Low93 Ų9367.7 Ų67.756%0.56438%0.376SS*.EExtended strand (participates in β ladder)trans-107.7111.7171.9-179.20000107.1K614 V623V612-K614 PolarHBondContact O-N 3.36Å; V612-V623 PolarHBondContact N-O 3.27Å; V612-V623 WeakPolarHBondContact O-CB 3.31Å; V612-V623 PolarHBondContact O-N 2.04Å
613C75Confident69.2Low34 Ų3470 Ų7023%0.2339%0.389CS..EExtended strand (participates in β ladder)trans-66.4129.4172-173.50000109.6C602 C607 Y620C602-C613 WeakPolarHBondContact CA-SG 3.02Å; C602-C613 HydrophobicContact CB-CB 3.65Å; C602-C613 WeakPolarHBondContact CB-SG 3.41Å; C602-C613 WeakPolarHBondContact SG-CB 3.35Å; C602-C613 CovalentContact SG-SG 2.03Å; C602-C613 PolarHBondContact SG-SG 2.83Å; C607-C613 HydrophobicContact CB-CB 4.41Å; C613-Y620 VanDerWaalsContact SG-CB 3.51Å
614K76.8Confident69.6Low113 Ų11366.7 Ų66.749%0.49137%0.371SS..EExtended strand (participates in β ladder)trans-114.9120.6174-176.4-168.5172.3-165.20108.3V612 L616 D621 V623V612-K614 PolarHBondContact O-N 3.36Å; K614-L616 HydrophobicContact CD-CD2 4.49Å; K614-D621 PolarHBondContact N-O 2.85Å; K614-D621 PolarHBondContact O-N 2.96Å; K614-V623 HydrophobicContact CB-CG2 3.99Å
615D64.1Low70.4Confident49 Ų4964 Ų6426%0.26235%0.353SS..EExtended strand (participates in β ladder)trans-63.1137.1175.7-162.228.7000111.3D601D601-D615 PolarHBondContact N-OD1 2.97Å
616L61Low70.8Confident67 Ų6766.4 Ų66.435%0.35137%0.37SS..EExtended strand (participates in β ladder)trans-142.2157.5170-49.8167000108.2K614 Q618 S619 D621K614-L616 HydrophobicContact CD-CD2 4.49Å; L616-Q618 PolarHBondContact O-N 3.46Å; L616-S619 CarbonylContact C-O 3.19Å; L616-S619 VanDerWaalsContact C-O 3.28Å; L616-S619 VanDerWaalsContact CA-O 3.29Å; L616-S619 WeakPolarHBondContact CA-O 3.47Å; L616-S619 WeakPolarHBondContact CB-O 3.4Å; L616-S619 PolarHBondContact N-O 3.08Å; L616-S619 CarbonylContact O-C 3.56Å; L616-S619 PolarHBondContact O-N 3.08Å; L616-S619 VanDerWaalsContact O-N 3.12Å; L616-D621 HydrophobicContact CD1-CB 3.75Å; L616-D621 HydrophobicContact CG-CB 4.39Å
617H52.2Low70.6Confident77 Ų7760.7 Ų60.736%0.35634%0.341SS..THydrogen-bonded Turntrans-59.7114.2180-178.652.8000112.5P588 Y590 S619P588-H617 PolarHBondContact O-CE1 3.38Å; Y590-H617 AromaticContact CD2-CE1 3.34Å; Y590-H617 WeakPolarHBondContact CD2-CE1 3.08Å; Y590-H617 AromaticContact CD2-ND1 3.64Å; Y590-H617 AromaticContact CE2-CE1 3.03Å; Y590-H617 WeakPolarHBondContact CE2-CE1 3.46Å; Y590-H617 AromaticContact CE2-CG 3.97Å; Y590-H617 AromaticContact CE2-ND1 3.09Å; Y590-H617 WeakPolarHBondContact CE2-ND1 3.42Å; Y590-H617 AromaticContact CE2-NE2 3.88Å; Y590-H617 AromaticContact CZ-CE1 3.9Å; Y590-H617 AromaticContact CZ-ND1 3.46Å; H617-S619 VanDerWaalsContact C-N 3.29Å; H617-S619 PolarHBondContact O-N 2.8Å
618Q57.2Low70.8Confident103 Ų10362.3 Ų62.348%0.48134%0.344SS..THydrogen-bonded Turntrans68.313-178.3-58.917564.100116P588 D601 L616P588-Q618 VanDerWaalsContact C-CG 3.4Å; P588-Q618 HydrophobicContact CB-CG 4.04Å; P588-Q618 VanDerWaalsContact O-CD 3.26Å; P588-Q618 WeakPolarHBondContact O-CG 3.39Å; P588-Q618 PolarHBondContact O-NE2 3.43Å; D601-Q618 WeakPolarHBondContact OD2-CA 3.27Å; D601-Q618 PolarHBondContact OD2-N 3Å; L616-Q618 PolarHBondContact O-N 3.46Å
619S60.6Low70.8Confident60 Ų6064.2 Ų64.242%0.4235%0.35SS..EExtended strand (participates in β ladder)trans-165.3150.3176.559.80000111.8D601 L616 H617D601-S619 PolarHBondContact OD2-N 2.89Å; L616-S619 CarbonylContact C-O 3.19Å; L616-S619 VanDerWaalsContact C-O 3.28Å; L616-S619 VanDerWaalsContact CA-O 3.29Å; L616-S619 WeakPolarHBondContact CA-O 3.47Å; L616-S619 WeakPolarHBondContact CB-O 3.4Å; L616-S619 PolarHBondContact N-O 3.08Å; L616-S619 CarbonylContact O-C 3.56Å; L616-S619 PolarHBondContact O-N 3.08Å; L616-S619 VanDerWaalsContact O-N 3.12Å; H617-S619 VanDerWaalsContact C-N 3.29Å; H617-S619 PolarHBondContact O-N 2.8Å
620Y69.8Low70.5Confident52 Ų5260.3 Ų60.320%0.20433%0.331CS..EExtended strand (participates in β ladder)trans-101.7144.3168.556.4-89.2000112D601 L606 C607 C613 Y632D601-Y620 HydrophobicContact CB-CD1 4.2Å; D601-Y620 WeakPolarHBondContact O-CD1 3.05Å; L606-Y620 WeakPolarHBondContact CB-OH 3.28Å; L606-Y620 WeakPolarHBondContact CG-OH 3.32Å; L606-Y620 PolarHBondContact N-OH 3.44Å; C607-Y620 VanDerWaalsContact SG-CD2 3.53Å; C613-Y620 VanDerWaalsContact SG-CB 3.51Å; Y620-Y632 AromaticContact CE2-CD1 3.89Å; Y620-Y632 HydrophobicContact CE2-CD1 3.89Å; Y620-Y632 AromaticContact CE2-CE1 3.79Å; Y620-Y632 HydrophobicContact CE2-CE1 3.79Å; Y620-Y632 AromaticContact CZ-CE1 3.94Å; Y620-Y632 WeakPolarHBondContact OH-CE1 3.02Å
621D76.8Confident70.6Confident79 Ų7965 Ų6542%0.42235%0.349SS..EExtended strand (participates in β ladder)trans-104.6118.1170.5-175.732000109.7K614 L616 V623K614-D621 PolarHBondContact N-O 2.85Å; K614-D621 PolarHBondContact O-N 2.96Å; L616-D621 HydrophobicContact CD1-CB 3.75Å; L616-D621 HydrophobicContact CG-CB 4.39Å; D621-V623 PolarHBondContact O-N 3.06Å
622C78.9Confident70.8Confident7 Ų767.3 Ų67.35%0.04736%0.355CS..EExtended strand (participates in β ladder)trans-82.198.9176.3-54.30000108.7C607 C624 C633C607-C622 WeakPolarHBondContact CA-SG 3.03Å; C607-C622 HydrophobicContact CB-CB 3.91Å; C607-C622 WeakPolarHBondContact CB-SG 3.03Å; C607-C622 WeakPolarHBondContact SG-CB 3.05Å; C607-C622 CovalentContact SG-SG 2.04Å; C607-C622 PolarHBondContact SG-SG 3.39Å; C622-C624 PolarHBondContact O-N 2.86Å; C622-C633 PolarHBondContact O-SG 3.44Å
623V79Confident70.6Confident71 Ų7162.9 Ų62.943%0.4333%0.329SS..EExtended strand (participates in β ladder)trans-74.5101.6175-174.90000108.5S611 V612 K614 D621S611-V623 WeakPolarHBondContact CA-O 3.39Å; S611-V623 WeakPolarHBondContact CB-O 3.16Å; V612-V623 PolarHBondContact N-O 3.27Å; V612-V623 WeakPolarHBondContact O-CB 3.31Å; V612-V623 PolarHBondContact O-N 2.04Å; K614-V623 HydrophobicContact CB-CG2 3.99Å; D621-V623 PolarHBondContact O-N 3.06Å
624C76.8Confident70.5Confident42 Ų4266.6 Ų66.628%0.28434%0.343SS..EExtended strand (participates in β ladder)trans-64.1140.7-176.5-52.10000111.9C622 W628 C633C622-C624 PolarHBondContact O-N 2.86Å; C624-W628 HydrophobicContact CB-CB 4.08Å; C624-W628 WeakPolarHBondContact CB-O 3.43Å; C624-C633 WeakPolarHBondContact CA-SG 3.49Å; C624-C633 HydrophobicContact CB-CB 3.78Å; C624-C633 WeakPolarHBondContact CB-SG 3.39Å; C624-C633 PolarHBondContact N-SG 2.05Å; C624-C633 VanDerWaalsContact SG-CA 3.5Å; C624-C633 WeakPolarHBondContact SG-CB 3.37Å; C624-C633 CovalentContact SG-SG 2.03Å; C624-C633 PolarHBondContact SG-SG 3.38Å
625Q75.4Confident70.3Confident99 Ų9968.4 Ų68.446%0.46335%0.346SS..PPolyproline II helixtrans-68.5156.5163.4-64.3174.112.500109N610 G627 W628N610-Q625 VanDerWaalsContact O-CB 3.27Å; N610-Q625 WeakPolarHBondContact O-CB 3.13Å; N610-Q625 VanDerWaalsContact O-CG 3.32Å; N610-Q625 WeakPolarHBondContact O-CG 3.47Å; N610-Q625 PolarHBondContact O-N 2.03Å; N610-Q625 VanDerWaalsContact O-N 3.08Å; Q625-G627 PolarHBondContact O-N 3.41Å; Q625-W628 PolarHBondContact O-N 3.21Å
626S72.6Confident70.5Confident87 Ų8769.8 Ų69.861%0.60835%0.351SS*.THydrogen-bonded Turntrans-51.3139.1179.7-42.50000111.7D656S626-D656 VanDerWaalsContact CB-CG 3.47Å; S626-D656 WeakPolarHBondContact CB-OD1 3.4Å
627G66.6Low71Confident2 Ų269.1 Ų69.12%0.02135%0.347CS..THydrogen-bonded Turntrans84.26.1-173.100000116.2Q625 E636 I637 D656Q625-G627 PolarHBondContact O-N 3.41Å; G627-E636 WeakPolarHBondContact O-CA 3.45Å; G627-I637 PolarHBondContact O-N 3.25Å; G627-D656 PolarHBondContact N-OD1 2.84Å
628W76.7Confident72.1Confident57 Ų5768.5 Ų68.522%0.21635%0.347CS..EExtended strand (participates in β ladder)trans-129.4142.2179.2-63.780.1000113.6N610 C624 Q625 C633 R635 L655N610-W628 HydrophobicContact CB-CD2 4.22Å; N610-W628 HydrophobicContact CB-CG 4.3Å; N610-W628 VanDerWaalsContact ND2-CE2 3.3Å; N610-W628 WeakPolarHBondContact ND2-CZ2 3.39Å; C624-W628 HydrophobicContact CB-CB 4.08Å; C624-W628 WeakPolarHBondContact CB-O 3.43Å; Q625-W628 PolarHBondContact O-N 3.21Å; W628-C633 HydrophobicContact CB-CB 4.37Å; W628-R635 CarbonylContact C-O 3.39Å; W628-R635 WeakPolarHBondContact CA-O 3.47Å; W628-L655 HydrophobicContact CZ2-CD1 3.72Å
629E70.9Confident73.1Confident63 Ų6365.1 Ų65.129%0.29433%0.331SS..EExtended strand (participates in β ladder)trans-140.4175.1-178.860.7161.3-162.600113.5C633 Q634 R635 I637E629-C633 WeakPolarHBondContact O-CA 3.01Å; E629-Q634 PolarHBondContact O-N 2.95Å; E629-R635 HydrophobicContact CG-CB 4.35Å; E629-R635 PolarHBondContact N-O 2.93Å; E629-R635 PolarHBondContact O-N 3.1Å; E629-R635 IonicContact OE1-CZ 2.66Å; E629-R635 IonicContact OE1-NE 2.86Å; E629-R635 PolarHBondContact OE1-NE 3.31Å; E629-R635 IonicContact OE1-NH2 3.2Å; E629-R635 PolarHBondContact OE1-NH2 2.03Å; E629-R635 IonicContact OE2-NH2 3.19Å; E629-I637 HydrophobicContact CB-CD1 4.33Å; E629-I637 HydrophobicContact CB-CG1 3.65Å; E629-I637 HydrophobicContact CG-CB 4.47Å; E629-I637 HydrophobicContact CG-CG1 3.64Å
630G66.1Low73.8Confident37 Ų3763.2 Ų63.238%0.38132%0.317SS..SBendtrans92.1159.1-175.200000112.6Y632 C633G630-Y632 PolarHBondContact O-N 3.21Å; G630-C633 PolarHBondContact O-N 3.17Å
631K72.9Confident74.2Confident156 Ų15666.9 Ų66.968%0.67834%0.34SS*.THydrogen-bonded Turntrans-54-23.7-171.6-172.8176.6179.2-173.30114.9
632Y78.4Confident73.9Confident66 Ų6667.2 Ų67.226%0.25935%0.348SS..THydrogen-bonded Turntrans-123.516.6-179.6-54-66.8000112.4L606 S608 Y620 G630 Q634L606-Y632 HydrophobicContact CB-CD1 3.98Å; L606-Y632 HydrophobicContact CB-CE1 4.22Å; L606-Y632 HydrophobicContact CB-CG 4.35Å; S608-Y632 VanDerWaalsContact CB-O 3.3Å; S608-Y632 WeakPolarHBondContact CB-O 3.13Å; S608-Y632 PolarHBondContact N-O 3.08Å; Y620-Y632 AromaticContact CE2-CD1 3.89Å; Y620-Y632 HydrophobicContact CE2-CD1 3.89Å; Y620-Y632 AromaticContact CE2-CE1 3.79Å; Y620-Y632 HydrophobicContact CE2-CE1 3.79Å; Y620-Y632 AromaticContact CZ-CE1 3.94Å; Y620-Y632 WeakPolarHBondContact OH-CE1 3.02Å; G630-Y632 PolarHBondContact O-N 3.21Å; Y632-Q634 PolarHBondContact O-N 2.99Å
633C74.4Confident73.6Confident0 Ų073 Ų730%038%0.378CS..SBendtrans5335.5-174.3-48.90000113S608 S611 C622 C624 W628 E629 G630S608-C633 WeakPolarHBondContact CB-O 3.43Å; S608-C633 PolarHBondContact OG-O 2.88Å; S611-C633 WeakPolarHBondContact CB-SG 3.48Å; C622-C633 PolarHBondContact O-SG 3.44Å; C624-C633 WeakPolarHBondContact CA-SG 3.49Å; C624-C633 HydrophobicContact CB-CB 3.78Å; C624-C633 WeakPolarHBondContact CB-SG 3.39Å; C624-C633 PolarHBondContact N-SG 2.05Å; C624-C633 VanDerWaalsContact SG-CA 3.5Å; C624-C633 WeakPolarHBondContact SG-CB 3.37Å; C624-C633 CovalentContact SG-SG 2.03Å; C624-C633 PolarHBondContact SG-SG 3.38Å; W628-C633 HydrophobicContact CB-CB 4.37Å; E629-C633 WeakPolarHBondContact O-CA 3.01Å; G630-C633 PolarHBondContact O-N 3.17Å
634Q73.2Confident73.4Confident112 Ų11270.3 Ų70.352%0.52336%0.362SS..  trans-88.9-4.8-17374.4-85.833.800113.7E629 Y632E629-Q634 PolarHBondContact O-N 2.95Å; Y632-Q634 PolarHBondContact O-N 2.99Å
635R71.9Confident73.5Confident151 Ų15169.2 Ų69.257%0.5735%0.354SS*.EExtended strand (participates in β ladder)trans-124.3137.1-178.1-163.4168.473.2-162.76109.2W628 E629W628-R635 CarbonylContact C-O 3.39Å; W628-R635 WeakPolarHBondContact CA-O 3.47Å; E629-R635 HydrophobicContact CG-CB 4.35Å; E629-R635 PolarHBondContact N-O 2.93Å; E629-R635 PolarHBondContact O-N 3.1Å; E629-R635 IonicContact OE1-CZ 2.66Å; E629-R635 IonicContact OE1-NE 2.86Å; E629-R635 PolarHBondContact OE1-NE 3.31Å; E629-R635 IonicContact OE1-NH2 3.2Å; E629-R635 PolarHBondContact OE1-NH2 2.03Å; E629-R635 IonicContact OE2-NH2 3.19Å
636E70.1Confident73.5Confident77 Ų7769 Ų6936%0.3635%0.352SS..EExtended strand (participates in β ladder)trans-66144.8166.5-179.9173.2-138.500109G627 D638 L655G627-E636 WeakPolarHBondContact O-CA 3.45Å; E636-D638 PolarHBondContact O-N 3.07Å; E636-L655 HydrophobicContact CG-CD1 4.21Å; E636-L655 VanDerWaalsContact OE1-CD1 3.29Å; E636-L655 WeakPolarHBondContact OE1-CD1 3.47Å
637I71.8Confident73.4Confident54 Ų5467.8 Ų67.828%0.27734%0.339SS..  trans-76.1111.3169.3-65.2169.6000107G627 E629 E639G627-I637 PolarHBondContact O-N 3.25Å; E629-I637 HydrophobicContact CB-CD1 4.33Å; E629-I637 HydrophobicContact CB-CG1 3.65Å; E629-I637 HydrophobicContact CG-CB 4.47Å; E629-I637 HydrophobicContact CG-CG1 3.64Å; I637-E639 VanDerWaalsContact C-N 3.33Å; I637-E639 HydrophobicContact CG2-CG 3.89Å; I637-E639 PolarHBondContact O-N 2.82Å
638D74.3Confident73.5Confident64 Ų6475.1 Ų75.134%0.34238%0.378SS..  trans-72.493.1165.9178.5-28000107.6E636 C640 L641 D653E636-D638 PolarHBondContact O-N 3.07Å; D638-C640 PolarHBondContact O-N 3.44Å; D638-C640 WeakPolarHBondContact OD1-CA 3.17Å; D638-C640 WeakPolarHBondContact OD1-CB 2.96Å; D638-C640 PolarHBondContact OD1-N 2.89Å; D638-L641 HydrophobicContact CB-CD1 3.89Å; D638-L641 HydrophobicContact CB-CG 3.9Å; D638-L641 WeakPolarHBondContact O-CB 3.09Å; D638-L641 PolarHBondContact O-N 2.74Å; D638-L641 VanDerWaalsContact O-N 3.14Å; D638-L641 PolarHBondContact OD1-N 3.12Å; D638-D653 WeakPolarHBondContact CA-OD1 3.04Å
639E77.7Confident73.4Confident31 Ų3173.1 Ų73.115%0.14537%0.373CS..G310 helixtrans-65.9-19.7-177.8-80.5103.9-157.500111.6I637 L641 S642 P644 D653 G657 Y658I637-E639 VanDerWaalsContact C-N 3.33Å; I637-E639 HydrophobicContact CG2-CG 3.89Å; I637-E639 PolarHBondContact O-N 2.82Å; E639-L641 VanDerWaalsContact C-N 3.33Å; E639-L641 PolarHBondContact O-N 2.83Å; E639-S642 WeakPolarHBondContact O-CB 3.14Å; E639-S642 PolarHBondContact O-N 3.29Å; E639-S642 PolarHBondContact O-OG 3.48Å; E639-P644 WeakPolarHBondContact O-CD 3.15Å; E639-D653 PolarHBondContact N-OD1 3.47Å; E639-G657 VanDerWaalsContact OE2-C 3.32Å; E639-G657 WeakPolarHBondContact OE2-CA 3.39Å; E639-G657 PolarHBondContact OE2-N 2.03Å; E639-Y658 HydrophobicContact CB-CD1 4.17Å
640C76.8Confident73.9Confident21 Ų2174.7 Ų74.714%0.14239%0.387CS..G310 helixtrans-70.5-23.7174.7-68.90000113.7D638 S642 L643 C651 D653D638-C640 PolarHBondContact O-N 3.44Å; D638-C640 WeakPolarHBondContact OD1-CA 3.17Å; D638-C640 WeakPolarHBondContact OD1-CB 2.96Å; D638-C640 PolarHBondContact OD1-N 2.89Å; C640-S642 PolarHBondContact O-N 3.48Å; C640-L643 PolarHBondContact O-N 3.37Å; C640-C651 WeakPolarHBondContact CA-SG 3.04Å; C640-C651 HydrophobicContact CB-CB 3.6Å; C640-C651 WeakPolarHBondContact CB-SG 3.35Å; C640-C651 VanDerWaalsContact SG-C 3.51Å; C640-C651 WeakPolarHBondContact SG-CB 3.06Å; C640-C651 CovalentContact SG-SG 2.03Å; C640-C651 PolarHBondContact SG-SG 2.96Å; C640-D653 PolarHBondContact SG-N 3.39Å; C640-D653 VanDerWaalsContact SG-N 3.43Å
641L76.3Confident74.6Confident129 Ų12974.9 Ų74.968%0.67538%0.382SS*.G310 helixtrans-60.7-25.1171.3-69.6176.4000113.1D638 E639 L643D638-L641 HydrophobicContact CB-CD1 3.89Å; D638-L641 HydrophobicContact CB-CG 3.9Å; D638-L641 WeakPolarHBondContact O-CB 3.09Å; D638-L641 PolarHBondContact O-N 2.74Å; D638-L641 VanDerWaalsContact O-N 3.14Å; D638-L641 PolarHBondContact OD1-N 3.12Å; E639-L641 VanDerWaalsContact C-N 3.33Å; E639-L641 PolarHBondContact O-N 2.83Å; L641-L643 PolarHBondContact O-N 3.38Å
642S70.4Confident74.8Confident85 Ų8569.1 Ų69.159%0.59436%0.364SS*.G310 helixtrans-71.9-2.8175.475.40000114E639 C640 P644E639-S642 WeakPolarHBondContact O-CB 3.14Å; E639-S642 PolarHBondContact O-N 3.29Å; E639-S642 PolarHBondContact O-OG 3.48Å; C640-S642 PolarHBondContact O-N 3.48Å; S642-P644 WeakPolarHBondContact OG-CD 3Å
643L72.6Confident74.6Confident130 Ų13068.5 Ų68.568%0.68137%0.365SS*.  trans48.954.1-171.8-57.8175.3000112.2C640 L641 K646C640-L643 PolarHBondContact O-N 3.37Å; L641-L643 PolarHBondContact O-N 3.38Å; L643-K646 PolarHBondContact O-NZ 3.49Å
644P75Confident74.5Confident14 Ų1473 Ų739%0.09139%0.389CS..  trans-70.7-39.5-174.329.8-32.6000110.8E639 S642 K646 Y658E639-P644 WeakPolarHBondContact O-CD 3.15Å; S642-P644 WeakPolarHBondContact OG-CD 3Å; P644-K646 WeakPolarHBondContact O-CE 3.31Å; P644-K646 PolarHBondContact O-N 3.36Å; P644-K646 PolarHBondContact O-NZ 3.39Å; P644-Y658 HydrophobicContact CB-CD1 4.01Å; P644-Y658 HydrophobicContact CB-CD2 3.93Å; P644-Y658 HydrophobicContact CB-CE1 3.74Å; P644-Y658 HydrophobicContact CB-CE2 3.66Å; P644-Y658 HydrophobicContact CB-CG 4.11Å; P644-Y658 HydrophobicContact CG-CD1 3.88Å; P644-Y658 HydrophobicContact CG-CD2 3.62Å; P644-Y658 HydrophobicContact CG-CE1 4.14Å; P644-Y658 HydrophobicContact CG-CE2 3.91Å; P644-Y658 HydrophobicContact CG-CG 3.61Å
645C79.4Confident74.1Confident18 Ų1872.9 Ų72.912%0.12239%0.391CS..SBendtrans-68126.1177.5-52.40000111.9A649 C651 C660C645-A649 HydrophobicContact CB-CB 4.06Å; C645-C651 HydrophobicContact CB-CB 4.28Å; C645-C651 VanDerWaalsContact SG-CA 3.6Å; C645-C651 WeakPolarHBondContact SG-CB 3.33Å; C645-C660 WeakPolarHBondContact CA-SG 3.2Å; C645-C660 HydrophobicContact CB-CB 3.75Å; C645-C660 WeakPolarHBondContact CB-SG 3.38Å; C645-C660 WeakPolarHBondContact SG-CA 3.36Å; C645-C660 WeakPolarHBondContact SG-CB 3.48Å; C645-C660 CovalentContact SG-SG 2.02Å; C645-C660 PolarHBondContact SG-SG 3.3Å
646K75.1Confident73.8Confident95 Ų9570.6 Ų70.641%0.41339%0.39SS..  trans-94.3169.5-179.7-53.8-50.6173.1-159.70111.6L643 P644 N648 A649 D670 A672L643-K646 PolarHBondContact O-NZ 3.49Å; P644-K646 WeakPolarHBondContact O-CE 3.31Å; P644-K646 PolarHBondContact O-N 3.36Å; P644-K646 PolarHBondContact O-NZ 3.39Å; K646-N648 PolarHBondContact O-N 2.03Å; K646-A649 WeakPolarHBondContact O-CB 3.28Å; K646-A649 PolarHBondContact O-N 2.91Å; K646-D670 PolarHBondContact N-O 3.37Å; K646-A672 HydrophobicContact CG-CB 4.35Å
647N70.1Confident73.7Confident62 Ų6268.1 Ų68.133%0.33239%0.385SS..THydrogen-bonded Turntrans58.345.9167-49.5-49.7000115.1A649 W666 C671N647-A649 PolarHBondContact O-N 3.1Å; N647-A649 VanDerWaalsContact O-N 3.09Å; N647-W666 HydrophobicContact CB-CD2 3.59Å; N647-W666 HydrophobicContact CB-CE3 4.16Å; N647-W666 HydrophobicContact CB-CG 3.95Å; N647-W666 HydrophobicContact CB-CH2 4.06Å; N647-W666 HydrophobicContact CB-CZ2 3.52Å; N647-W666 HydrophobicContact CB-CZ3 4.39Å; N647-W666 VanDerWaalsContact CG-CZ3 3.5Å; N647-W666 WeakPolarHBondContact ND2-CH2 3.01Å; N647-W666 WeakPolarHBondContact ND2-CZ3 3.48Å; N647-W666 VanDerWaalsContact OD1-CH2 3.23Å; N647-W666 WeakPolarHBondContact OD1-CH2 3.37Å; N647-W666 VanDerWaalsContact OD1-CZ2 3.29Å; N647-W666 WeakPolarHBondContact OD1-CZ2 3.43Å; N647-C671 PolarHBondContact ND2-O 3.43Å
648N70.4Confident74Confident156 Ų15669.9 Ų69.983%0.83439%0.389SS*.THydrogen-bonded Turntrans58.122.1178.1-153.744.5000113.8K646 S663K646-N648 PolarHBondContact O-N 2.03Å; N648-S663 PolarHBondContact O-OG 2.77Å
649A73.6Confident74.2Confident14 Ų1472.3 Ų72.312%0.11640%0.396CS..PPolyproline II helixtrans-71.4141.4172.100000110.9C645 K646 N647 F661 C671C645-A649 HydrophobicContact CB-CB 4.06Å; K646-A649 WeakPolarHBondContact O-CB 3.28Å; K646-A649 PolarHBondContact O-N 2.91Å; N647-A649 PolarHBondContact O-N 3.1Å; N647-A649 VanDerWaalsContact O-N 3.09Å; A649-F661 WeakPolarHBondContact CA-O 3.5Å; A649-F661 VanDerWaalsContact CB-O 3.32Å; A649-F661 WeakPolarHBondContact CB-O 3.16Å; A649-C671 HydrophobicContact CB-CB 3.76Å; A649-C671 VanDerWaalsContact CB-SG 3.6Å
650T81.1Confident74.3Confident97 Ų9771.5 Ų71.560%0.59539%0.394SS*.EExtended strand (participates in β ladder)trans-81.5126.217638.90000110.6F661T650-F661 PolarHBondContact N-O 2.91Å; T650-F661 PolarHBondContact O-N 3.3Å
651C80.3Confident74.5Confident41 Ų4175.7 Ų75.728%0.27741%0.41SS..EExtended strand (participates in β ladder)trans-84.8140.1173.5-1660000110.3C640 C645C640-C651 WeakPolarHBondContact CA-SG 3.04Å; C640-C651 HydrophobicContact CB-CB 3.6Å; C640-C651 WeakPolarHBondContact CB-SG 3.35Å; C640-C651 VanDerWaalsContact SG-C 3.51Å; C640-C651 WeakPolarHBondContact SG-CB 3.06Å; C640-C651 CovalentContact SG-SG 2.03Å; C640-C651 PolarHBondContact SG-SG 2.96Å; C645-C651 HydrophobicContact CB-CB 4.28Å; C645-C651 VanDerWaalsContact SG-CA 3.6Å; C645-C651 WeakPolarHBondContact SG-CB 3.33Å
652A77.1Confident74.5Confident35 Ų3571.9 Ų71.929%0.28939%0.393SS..EExtended strand (participates in β ladder)trans-123.2130.3164.500000109.6K659 F661A652-K659 PolarHBondContact N-O 2.74Å; A652-K659 PolarHBondContact O-N 2.93Å; A652-F661 HydrophobicContact CB-CD2 4.3Å; A652-F661 HydrophobicContact CB-CE2 3.69Å
653D76.2Confident74.6Confident53 Ų5369.6 Ų69.628%0.28338%0.377SS..EExtended strand (participates in β ladder)trans-76.5143.1-177.2-158.142.4000111D638 E639 C640D638-D653 WeakPolarHBondContact CA-OD1 3.04Å; E639-D653 PolarHBondContact N-OD1 3.47Å; C640-D653 PolarHBondContact SG-N 3.39Å; C640-D653 VanDerWaalsContact SG-N 3.43Å
654L70.6Confident74.4Confident95 Ų9569.2 Ų69.250%0.49738%0.383SS..EExtended strand (participates in β ladder)trans-144.3154.4173.8-46.9157.6000108.5D656 G657 K659L654-D656 PolarHBondContact O-N 2.62Å; L654-D656 VanDerWaalsContact O-N 3.08Å; L654-G657 CarbonylContact C-O 3.22Å; L654-G657 WeakPolarHBondContact CA-O 3.05Å; L654-G657 WeakPolarHBondContact CB-O 3.35Å; L654-G657 PolarHBondContact N-O 2.99Å; L654-G657 VanDerWaalsContact N-O 3.11Å; L654-G657 PolarHBondContact O-N 3.4Å; L654-G657 VanDerWaalsContact O-N 3.11Å; L654-K659 HydrophobicContact CD1-CB 3.91Å
655L66.3Low74.1Confident109 Ų10969.3 Ų69.357%0.57139%0.386SS*.THydrogen-bonded Turntrans-61.4114.1179.6-167.773.8000111.5W628 E636W628-L655 HydrophobicContact CZ2-CD1 3.72Å; E636-L655 HydrophobicContact CG-CD1 4.21Å; E636-L655 VanDerWaalsContact OE1-CD1 3.29Å; E636-L655 WeakPolarHBondContact OE1-CD1 3.47Å
656D64.4Low73.8Confident102 Ų10271.1 Ų71.155%0.54539%0.39SS..THydrogen-bonded Turntrans64.441.1-175.5-16334.6000113.8S626 G627 L654S626-D656 VanDerWaalsContact CB-CG 3.47Å; S626-D656 WeakPolarHBondContact CB-OD1 3.4Å; G627-D656 PolarHBondContact N-OD1 2.84Å; L654-D656 PolarHBondContact O-N 2.62Å; L654-D656 VanDerWaalsContact O-N 3.08Å
657G68.3Low73.7Confident25 Ų2569.9 Ų69.926%0.25839%0.391SS..EExtended strand (participates in β ladder)trans158.6155.7167.300000115.5E639 L654E639-G657 VanDerWaalsContact OE2-C 3.32Å; E639-G657 WeakPolarHBondContact OE2-CA 3.39Å; E639-G657 PolarHBondContact OE2-N 2.03Å; L654-G657 CarbonylContact C-O 3.22Å; L654-G657 WeakPolarHBondContact CA-O 3.05Å; L654-G657 WeakPolarHBondContact CB-O 3.35Å; L654-G657 PolarHBondContact N-O 2.99Å; L654-G657 VanDerWaalsContact N-O 3.11Å; L654-G657 PolarHBondContact O-N 3.4Å; L654-G657 VanDerWaalsContact O-N 3.11Å
658Y77.6Confident73.7Confident91 Ų9168.1 Ų68.136%0.35739%0.388SS..EExtended strand (participates in β ladder)trans-100160.7179.164-86.4000113.4E639 P644 C660E639-Y658 HydrophobicContact CB-CD1 4.17Å; P644-Y658 HydrophobicContact CB-CD1 4.01Å; P644-Y658 HydrophobicContact CB-CD2 3.93Å; P644-Y658 HydrophobicContact CB-CE1 3.74Å; P644-Y658 HydrophobicContact CB-CE2 3.66Å; P644-Y658 HydrophobicContact CB-CG 4.11Å; P644-Y658 HydrophobicContact CG-CD1 3.88Å; P644-Y658 HydrophobicContact CG-CD2 3.62Å; P644-Y658 HydrophobicContact CG-CE1 4.14Å; P644-Y658 HydrophobicContact CG-CE2 3.91Å; P644-Y658 HydrophobicContact CG-CG 3.61Å; Y658-C660 VanDerWaalsContact CE2-SG 3.58Å
659K78.8Confident73.7Confident115 Ų11566.7 Ų66.750%0.538%0.384SS..EExtended strand (participates in β ladder)trans-128.6121.2168.7-177.5171.1-177.8171.60112.2A652 L654 F661A652-K659 PolarHBondContact N-O 2.74Å; A652-K659 PolarHBondContact O-N 2.93Å; L654-K659 HydrophobicContact CD1-CB 3.91Å; K659-F661 HydrophobicContact CD-CZ 4.39Å
660C80.6Confident73.9Confident15 Ų1568.3 Ų68.310%0.10139%0.391CS..EExtended strand (participates in β ladder)trans-87.2135.1175-56.30000112.5C645 Y658 C671C645-C660 WeakPolarHBondContact CA-SG 3.2Å; C645-C660 HydrophobicContact CB-CB 3.75Å; C645-C660 WeakPolarHBondContact CB-SG 3.38Å; C645-C660 WeakPolarHBondContact SG-CA 3.36Å; C645-C660 WeakPolarHBondContact SG-CB 3.48Å; C645-C660 CovalentContact SG-SG 2.02Å; C645-C660 PolarHBondContact SG-SG 3.3Å; Y658-C660 VanDerWaalsContact CE2-SG 3.58Å; C660-C671 WeakPolarHBondContact CB-SG 2.99Å
661F80.1Confident73.5Confident108 Ų10863.7 Ų63.747%0.47436%0.363SS..EExtended strand (participates in β ladder)trans-103.3102.2167.7-66.6-81000109A649 T650 A652 K659A649-F661 WeakPolarHBondContact CA-O 3.5Å; A649-F661 VanDerWaalsContact CB-O 3.32Å; A649-F661 WeakPolarHBondContact CB-O 3.16Å; T650-F661 PolarHBondContact N-O 2.91Å; T650-F661 PolarHBondContact O-N 3.3Å; A652-F661 HydrophobicContact CB-CD2 4.3Å; A652-F661 HydrophobicContact CB-CE2 3.69Å; K659-F661 HydrophobicContact CD-CZ 4.39Å
662C76.6Confident73Confident49 Ų4964 Ų6433%0.33137%0.368SS..PPolyproline II helixtrans-68.5139.6-171.9-51.10000113.2W666 C671C662-W666 HydrophobicContact CB-CB 4.27Å; C662-W666 VanDerWaalsContact CB-O 3.31Å; C662-W666 WeakPolarHBondContact CB-O 3.28Å; C662-C671 WeakPolarHBondContact CA-SG 3.37Å; C662-C671 HydrophobicContact CB-CB 3.71Å; C662-C671 WeakPolarHBondContact CB-SG 3.41Å; C662-C671 PolarHBondContact N-SG 2.97Å; C662-C671 VanDerWaalsContact N-SG 3.38Å; C662-C671 VanDerWaalsContact SG-CA 3.51Å; C662-C671 WeakPolarHBondContact SG-CB 3.35Å; C662-C671 CovalentContact SG-SG 2.03Å; C662-C671 PolarHBondContact SG-SG 3.4Å
663S72.7Confident72.6Confident37 Ų3768 Ų6826%0.25938%0.381SS..PPolyproline II helixtrans-66.4153.7166.9-72.80000110.3N648 G665 W666N648-S663 PolarHBondContact O-OG 2.77Å; S663-G665 PolarHBondContact O-N 2.03Å; S663-W666 PolarHBondContact O-N 2.9Å; S663-W666 VanDerWaalsContact O-N 3.17Å
664P69.1Low72Confident123 Ų12368.8 Ų68.880%0.79939%0.385SS*.THydrogen-bonded Turntrans-53.4139.7177.7-24.734.1000112.1
665G67.4Low71.9Confident15 Ų1567.1 Ų67.116%0.15538%0.378CS..THydrogen-bonded Turntrans92.3-9.9-173.300000114.9S663 V675S663-G665 PolarHBondContact O-N 2.03Å; G665-V675 WeakPolarHBondContact O-CB 3.33Å; G665-V675 WeakPolarHBondContact O-CG2 3.33Å; G665-V675 PolarHBondContact O-N 2.95Å; G665-V675 VanDerWaalsContact O-N 3.08Å
666W73.4Confident71.8Confident56 Ų5665.5 Ų65.521%0.21237%0.37CS..EExtended strand (participates in β ladder)trans-123149-176.4-60.190.9000113.7N647 C662 S663 C671 Q673 P695N647-W666 HydrophobicContact CB-CD2 3.59Å; N647-W666 HydrophobicContact CB-CE3 4.16Å; N647-W666 HydrophobicContact CB-CG 3.95Å; N647-W666 HydrophobicContact CB-CH2 4.06Å; N647-W666 HydrophobicContact CB-CZ2 3.52Å; N647-W666 HydrophobicContact CB-CZ3 4.39Å; N647-W666 VanDerWaalsContact CG-CZ3 3.5Å; N647-W666 WeakPolarHBondContact ND2-CH2 3.01Å; N647-W666 WeakPolarHBondContact ND2-CZ3 3.48Å; N647-W666 VanDerWaalsContact OD1-CH2 3.23Å; N647-W666 WeakPolarHBondContact OD1-CH2 3.37Å; N647-W666 VanDerWaalsContact OD1-CZ2 3.29Å; N647-W666 WeakPolarHBondContact OD1-CZ2 3.43Å; C662-W666 HydrophobicContact CB-CB 4.27Å; C662-W666 VanDerWaalsContact CB-O 3.31Å; C662-W666 WeakPolarHBondContact CB-O 3.28Å; S663-W666 PolarHBondContact O-N 2.9Å; S663-W666 VanDerWaalsContact O-N 3.17Å; W666-C671 HydrophobicContact CB-CB 4.46Å; W666-Q673 CarbonylContact C-O 3.58Å; W666-Q673 WeakPolarHBondContact CA-O 3.45Å; W666-P695 HydrophobicContact CD2-CB 3.75Å; W666-P695 HydrophobicContact CD2-CG 4.18Å; W666-P695 HydrophobicContact CE3-CB 4.11Å; W666-P695 HydrophobicContact CE3-CG 4.11Å; W666-P695 HydrophobicContact CG-CB 4.39Å; W666-P695 HydrophobicContact CH2-CB 3.98Å; W666-P695 HydrophobicContact CH2-CG 3.35Å; W666-P695 HydrophobicContact CZ2-CB 3.54Å; W666-P695 VanDerWaalsContact CZ2-CD 3.47Å; W666-P695 HydrophobicContact CZ2-CG 3.35Å; W666-P695 HydrophobicContact CZ3-CB 4.2Å; W666-P695 HydrophobicContact CZ3-CG 3.7Å
667T73.1Confident72Confident69 Ų6962.2 Ų62.242%0.42335%0.352SS..EExtended strand (participates in β ladder)trans-145.9-178.7180-166.70000111.5C671 Q673 V675T667-C671 CarbonylContact O-C 3.42Å; T667-C671 WeakPolarHBondContact O-CA 3Å; T667-Q673 HydrophobicContact CG2-CB 3.82Å; T667-Q673 PolarHBondContact N-O 3.45Å; T667-Q673 WeakPolarHBondContact O-CB 3.47Å; T667-Q673 PolarHBondContact O-N 3.06Å; T667-V675 HydrophobicContact CG2-CG2 4.06Å
668G69.6Low72Confident26 Ų2662.4 Ų62.427%0.26835%0.349SS..SBendtrans92.1171.4-172.700000113.4D670 C671G668-D670 VanDerWaalsContact C-N 3.33Å; G668-D670 PolarHBondContact O-N 3.03Å; G668-C671 PolarHBondContact O-N 3.41Å
669V71.9Confident71.5Confident126 Ų12664.6 Ų64.676%0.76437%0.367SS*.THydrogen-bonded Turntrans-71.2-26.9-172.9-66.30000113.8
670D76.4Confident70.6Confident48 Ų4863.8 Ų63.826%0.25738%0.375SS..THydrogen-bonded Turntrans-110.84.9178.463.4-13.9000112.6K646 G668 A672K646-D670 PolarHBondContact N-O 3.37Å; G668-D670 VanDerWaalsContact C-N 3.33Å; G668-D670 PolarHBondContact O-N 3.03Å; D670-A672 PolarHBondContact O-N 2.9Å; D670-A672 VanDerWaalsContact OD1-CB 3.3Å; D670-A672 WeakPolarHBondContact OD1-CB 3.33Å; D670-A672 PolarHBondContact OD1-N 3.22Å; D670-A672 WeakPolarHBondContact OD2-CB 2.98Å
671C73.4Confident69.8Low0 Ų066 Ų660%040%0.401CS..SBendtrans6025.1-173.4-51.80000115.2N647 A649 C660 C662 W666 T667 G668N647-C671 PolarHBondContact ND2-O 3.43Å; A649-C671 HydrophobicContact CB-CB 3.76Å; A649-C671 VanDerWaalsContact CB-SG 3.6Å; C660-C671 WeakPolarHBondContact CB-SG 2.99Å; C662-C671 WeakPolarHBondContact CA-SG 3.37Å; C662-C671 HydrophobicContact CB-CB 3.71Å; C662-C671 WeakPolarHBondContact CB-SG 3.41Å; C662-C671 PolarHBondContact N-SG 2.97Å; C662-C671 VanDerWaalsContact N-SG 3.38Å; C662-C671 VanDerWaalsContact SG-CA 3.51Å; C662-C671 WeakPolarHBondContact SG-CB 3.35Å; C662-C671 CovalentContact SG-SG 2.03Å; C662-C671 PolarHBondContact SG-SG 3.4Å; W666-C671 HydrophobicContact CB-CB 4.46Å; T667-C671 CarbonylContact O-C 3.42Å; T667-C671 WeakPolarHBondContact O-CA 3Å; G668-C671 PolarHBondContact O-N 3.41Å
672A69.4Low69.2Low46 Ų4662.4 Ų62.438%0.3839%0.389SS..  trans-85.7-7.7179.100000115K646 D670K646-A672 HydrophobicContact CG-CB 4.35Å; D670-A672 PolarHBondContact O-N 2.9Å; D670-A672 VanDerWaalsContact OD1-CB 3.3Å; D670-A672 WeakPolarHBondContact OD1-CB 3.33Å; D670-A672 PolarHBondContact OD1-N 3.22Å; D670-A672 WeakPolarHBondContact OD2-CB 2.98Å
673Q69.1Low68.9Low121 Ų12161.3 Ų61.357%0.56538%0.381SS*.EExtended strand (participates in β ladder)trans-95.8126.3-176.8-56.8-179.55.100111.1W666 T667W666-Q673 CarbonylContact C-O 3.58Å; W666-Q673 WeakPolarHBondContact CA-O 3.45Å; T667-Q673 HydrophobicContact CG2-CB 3.82Å; T667-Q673 PolarHBondContact N-O 3.45Å; T667-Q673 WeakPolarHBondContact O-CB 3.47Å; T667-Q673 PolarHBondContact O-N 3.06Å
674D63.6Low68.4Low68 Ų6864.3 Ų64.336%0.36439%0.394SS..EExtended strand (participates in β ladder)trans-70.4150.3172.617930.3000111.8P695D674-P695 HydrophobicContact CB-CB 4.18Å; D674-P695 HydrophobicContact CB-CG 3.71Å; D674-P695 VanDerWaalsContact CG-CG 3.44Å; D674-P695 WeakPolarHBondContact OD1-CA 3.29Å; D674-P695 WeakPolarHBondContact OD1-CB 3.23Å; D674-P695 VanDerWaalsContact OD1-CG 3.22Å; D674-P695 WeakPolarHBondContact OD1-CG 3.26Å
675V67.3Low67.9Low60 Ų6064.9 Ų64.936%0.36439%0.39SS..PPolyproline II helixtrans-102.5131.7173.4175.50000108.4G665 T667 E677 Q691G665-V675 WeakPolarHBondContact O-CB 3.33Å; G665-V675 WeakPolarHBondContact O-CG2 3.33Å; G665-V675 PolarHBondContact O-N 2.95Å; G665-V675 VanDerWaalsContact O-N 3.08Å; T667-V675 HydrophobicContact CG2-CG2 4.06Å; V675-E677 PolarHBondContact O-N 3Å; V675-E677 VanDerWaalsContact O-OE1 3.1Å; V675-Q691 PolarHBondContact O-NE2 2.79Å; V675-Q691 VanDerWaalsContact O-NE2 3.12Å
676N64.7Low67.6Low75 Ų7568.1 Ų68.140%0.40142%0.424SS..  trans-84.2103.9-179.917910000112C678 D679 Q691N676-C678 PolarHBondContact OD1-N 3.36Å; N676-D679 PolarHBondContact ND2-OD1 2.03Å; N676-D679 PolarHBondContact ND2-OD2 2.66Å; N676-Q691 PolarHBondContact OD1-OE1 3.44Å
677E69.7Low67.2Low34 Ų3466.4 Ų66.416%0.15942%0.421CS..G310 helixtrans-77.6-29.1-179.4-67.477.2-161.200114.4V675 D679 S680 Q691 G696 F698V675-E677 PolarHBondContact O-N 3Å; V675-E677 VanDerWaalsContact O-OE1 3.1Å; E677-D679 PolarHBondContact O-N 3.04Å; E677-D679 VanDerWaalsContact O-N 3.14Å; E677-S680 PolarHBondContact O-N 3.28Å; E677-S680 PolarHBondContact O-OG 3.03Å; E677-Q691 PolarHBondContact OE2-NE2 3.31Å; E677-G696 WeakPolarHBondContact OE1-CA 3.09Å; E677-G696 PolarHBondContact OE1-N 3.36Å; E677-F698 HydrophobicContact CB-CB 4.23Å; E677-F698 HydrophobicContact CB-CD1 3.89Å; E677-F698 HydrophobicContact CB-CG 4.42Å; E677-F698 HydrophobicContact CG-CD1 4.45Å
678C68.4Low67.3Low29 Ų2972.1 Ų72.120%0.19644%0.435CS..G310 helixtrans-65-17.6-177-820000113.4N676 S680 G681 C689N676-C678 PolarHBondContact OD1-N 3.36Å; C678-S680 PolarHBondContact O-N 2.94Å; C678-S680 VanDerWaalsContact O-N 3.08Å; C678-G681 PolarHBondContact O-N 3.18Å; C678-G681 VanDerWaalsContact O-N 3.15Å; C678-C689 HydrophobicContact CB-CB 4.19Å; C678-C689 WeakPolarHBondContact CB-SG 2.99Å; C678-C689 WeakPolarHBondContact SG-CB 3.49Å; C678-C689 CovalentContact SG-SG 2.06Å; C678-C689 PolarHBondContact SG-SG 3.25Å
679D65.8Low67.4Low136 Ų13672.6 Ų72.673%0.72743%0.434SS*.G310 helixtrans-62.6-12.9175.7-75.2-16.9000113.5N676 E677N676-D679 PolarHBondContact ND2-OD1 2.03Å; N676-D679 PolarHBondContact ND2-OD2 2.66Å; E677-D679 PolarHBondContact O-N 3.04Å; E677-D679 VanDerWaalsContact O-N 3.14Å
680S59.8Low67.4Low98 Ų9869.1 Ų69.169%0.68541%0.413SS*.G310 helixtrans-92.2-10.8177.367.50000115.4E677 C678E677-S680 PolarHBondContact O-N 3.28Å; E677-S680 PolarHBondContact O-OG 3.03Å; C678-S680 PolarHBondContact O-N 2.94Å; C678-S680 VanDerWaalsContact O-N 3.08Å
681G64.4Low66.8Low63 Ų6369.6 Ų69.665%0.64941%0.414SS*.  trans70.856.2175.900000118C678C678-G681 PolarHBondContact O-N 3.18Å; C678-G681 VanDerWaalsContact O-N 3.15Å
682P67.2Low66.2Low31 Ų3170.9 Ų70.920%0.20142%0.423CS..  trans-87.7-20.8-168.533.2-37.7000118.3F698P682-F698 HydrophobicContact CB-CD2 4.22Å; P682-F698 HydrophobicContact CB-CE1 4.39Å; P682-F698 HydrophobicContact CB-CE2 3.51Å; P682-F698 HydrophobicContact CB-CZ 3.61Å; P682-F698 HydrophobicContact CG-CD1 4.39Å; P682-F698 HydrophobicContact CG-CD2 3.45Å; P682-F698 VanDerWaalsContact CG-CD2 3.45Å; P682-F698 HydrophobicContact CG-CE1 4.23Å; P682-F698 HydrophobicContact CG-CE2 3.27Å; P682-F698 HydrophobicContact CG-CG 4.04Å; P682-F698 HydrophobicContact CG-CZ 3.7Å
683C71.1Confident65.9Low27 Ų2776.9 Ų76.918%0.18245%0.448CS..  trans-80.5144.7-171.5-60.10000114.6A687 C689 C700C683-A687 HydrophobicContact CB-CB 4.36Å; C683-C689 VanDerWaalsContact SG-CA 3.52Å; C683-C700 WeakPolarHBondContact CA-SG 3.32Å; C683-C700 HydrophobicContact CB-CB 3.85Å; C683-C700 WeakPolarHBondContact CB-SG 3.43Å; C683-C700 VanDerWaalsContact SG-CA 3.52Å; C683-C700 WeakPolarHBondContact SG-CB 3.33Å; C683-C700 CovalentContact SG-SG 2.04Å; C683-C700 PolarHBondContact SG-SG 2.71Å
684L62.1Low65.4Low100 Ų10076.2 Ų76.252%0.52445%0.448SS..  trans-113.4175.5-176.4-61.5177.7000113.6G686 A687L684-G686 PolarHBondContact O-N 3.18Å; L684-A687 VanDerWaalsContact O-CB 3.27Å; L684-A687 WeakPolarHBondContact O-CB 3.41Å; L684-A687 PolarHBondContact O-N 2.87Å
685N57.4Low64.9Low135 Ų13574 Ų7472%0.72244%0.437SS*.THydrogen-bonded Turntrans55.225.2175.2-61.9-39.3000116.5A687 C711N685-A687 VanDerWaalsContact C-N 3.3Å; N685-C711 PolarHBondContact ND2-O 3.38Å
686G62.5Low64.6Low83 Ų8373.1 Ų73.186%0.85644%0.44SS*.THydrogen-bonded Turntrans78.311.5-178.700000114.4L684L684-G686 PolarHBondContact O-N 3.18Å
687A64.6Low64.5Low19 Ų1973.8 Ų73.816%0.15744%0.44CS..PPolyproline II helixtrans-65.5152.2169.600000111.6C683 L684 N685 C700 T701 C711C683-A687 HydrophobicContact CB-CB 4.36Å; L684-A687 VanDerWaalsContact O-CB 3.27Å; L684-A687 WeakPolarHBondContact O-CB 3.41Å; L684-A687 PolarHBondContact O-N 2.87Å; N685-A687 VanDerWaalsContact C-N 3.3Å; A687-C700 HydrophobicContact CB-CB 4.31Å; A687-T701 WeakPolarHBondContact CB-O 3.33Å; A687-C711 HydrophobicContact CB-CB 3.84Å; A687-C711 WeakPolarHBondContact CB-SG 3.45Å
688R74.3Confident64.5Low189 Ų18975 Ų7571%0.71345%0.446SS*.EExtended strand (participates in β ladder)trans-98.6121.5179.8177.4178.7-177.3168.40.6110.1T701R688-T701 PolarHBondContact O-N 3.07Å; R688-T701 PolarHBondContact O-OG1 3.17Å
689C72.6Confident64.2Low37 Ų3776.4 Ų76.425%0.2546%0.456CS..EExtended strand (participates in β ladder)trans-65.3131168.1-1580000109C678 C683C678-C689 HydrophobicContact CB-CB 4.19Å; C678-C689 WeakPolarHBondContact CB-SG 2.99Å; C678-C689 WeakPolarHBondContact SG-CB 3.49Å; C678-C689 CovalentContact SG-SG 2.06Å; C678-C689 PolarHBondContact SG-SG 3.25Å; C683-C689 VanDerWaalsContact SG-CA 3.52Å
690T71.9Confident64.4Low53 Ų5370.4 Ų70.433%0.32542%0.424SS..EExtended strand (participates in β ladder)trans-130.4123.4168.446.40000107.2S692 S699T690-S692 PolarHBondContact O-N 3.47Å; T690-S699 PolarHBondContact N-O 3.09Å; T690-S699 PolarHBondContact O-N 3.27Å; T690-S699 PolarHBondContact OG1-O 3.32Å
691Q64.1Low64.8Low57 Ų5769.2 Ų69.227%0.26641%0.413SS..EExtended strand (participates in β ladder)trans-54.4133.6169-166.764.213.900108.1V675 N676 E677V675-Q691 PolarHBondContact O-NE2 2.79Å; V675-Q691 VanDerWaalsContact O-NE2 3.12Å; N676-Q691 PolarHBondContact OD1-OE1 3.44Å; E677-Q691 PolarHBondContact OE2-NE2 3.31Å
692S61.1Low64.8Low27 Ų2768.5 Ų68.519%0.18940%0.397CS..  trans-77.8156.7175.2-164.40000109.6T690 I694 E697T690-S692 PolarHBondContact O-N 3.47Å; S692-I694 PolarHBondContact O-N 3.03Å; S692-I694 PolarHBondContact OG-N 3.23Å; S692-E697 WeakPolarHBondContact CB-O 3.19Å; S692-E697 PolarHBondContact N-O 2.98Å; S692-E697 PolarHBondContact OG-OE2 3.47Å
693D62.7Low64.6Low172 Ų17270.7 Ų70.792%0.9241%0.413SS*.SBendtrans-75.32.3165-58.9-52.7000111.4
694I57.4Low64Low107 Ų10774.5 Ų74.555%0.54944%0.438SS..SBendtrans-111.2109175.9-53.5175.6000108.6S692 E697S692-I694 PolarHBondContact O-N 3.03Å; S692-I694 PolarHBondContact OG-N 3.23Å; I694-E697 VanDerWaalsContact O-CB 3.28Å; I694-E697 WeakPolarHBondContact O-CB 3.3Å; I694-E697 PolarHBondContact O-N 2.82Å
695P53.5Low63.9Low23 Ų2377.5 Ų77.515%0.14945%0.447CS..THydrogen-bonded Turntrans-63.7145.9-177.1-39.448.8000116.2W666 D674W666-P695 HydrophobicContact CD2-CB 3.75Å; W666-P695 HydrophobicContact CD2-CG 4.18Å; W666-P695 HydrophobicContact CE3-CB 4.11Å; W666-P695 HydrophobicContact CE3-CG 4.11Å; W666-P695 HydrophobicContact CG-CB 4.39Å; W666-P695 HydrophobicContact CH2-CB 3.98Å; W666-P695 HydrophobicContact CH2-CG 3.35Å; W666-P695 HydrophobicContact CZ2-CB 3.54Å; W666-P695 VanDerWaalsContact CZ2-CD 3.47Å; W666-P695 HydrophobicContact CZ2-CG 3.35Å; W666-P695 HydrophobicContact CZ3-CB 4.2Å; W666-P695 HydrophobicContact CZ3-CG 3.7Å; D674-P695 HydrophobicContact CB-CB 4.18Å; D674-P695 HydrophobicContact CB-CG 3.71Å; D674-P695 VanDerWaalsContact CG-CG 3.44Å; D674-P695 WeakPolarHBondContact OD1-CA 3.29Å; D674-P695 WeakPolarHBondContact OD1-CB 3.23Å; D674-P695 VanDerWaalsContact OD1-CG 3.22Å; D674-P695 WeakPolarHBondContact OD1-CG 3.26Å
696G60.4Low64.2Low40 Ų4076.9 Ų76.941%0.41244%0.438SS..THydrogen-bonded Turntrans82.5-3.2-167.600000114E677E677-G696 WeakPolarHBondContact OE1-CA 3.09Å; E677-G696 PolarHBondContact OE1-N 3.36Å
697E64.5Low64.2Low89 Ų8975.7 Ų75.742%0.41641%0.414SS..  trans-122129.8-176.7-164.2-179.1-141.400111.8S692 I694S692-E697 WeakPolarHBondContact CB-O 3.19Å; S692-E697 PolarHBondContact N-O 2.98Å; S692-E697 PolarHBondContact OG-OE2 3.47Å; I694-E697 VanDerWaalsContact O-CB 3.28Å; I694-E697 WeakPolarHBondContact O-CB 3.3Å; I694-E697 PolarHBondContact O-N 2.82Å
698F68.1Low64.1Low61 Ų6175.9 Ų75.927%0.26842%0.418SS..EExtended strand (participates in β ladder)trans-119.6144.4169.265.5-87.5000109.1E677 P682 L710E677-F698 HydrophobicContact CB-CB 4.23Å; E677-F698 HydrophobicContact CB-CD1 3.89Å; E677-F698 HydrophobicContact CB-CG 4.42Å; E677-F698 HydrophobicContact CG-CD1 4.45Å; P682-F698 HydrophobicContact CB-CD2 4.22Å; P682-F698 HydrophobicContact CB-CE1 4.39Å; P682-F698 HydrophobicContact CB-CE2 3.51Å; P682-F698 HydrophobicContact CB-CZ 3.61Å; P682-F698 HydrophobicContact CG-CD1 4.39Å; P682-F698 HydrophobicContact CG-CD2 3.45Å; P682-F698 VanDerWaalsContact CG-CD2 3.45Å; P682-F698 HydrophobicContact CG-CE1 4.23Å; P682-F698 HydrophobicContact CG-CE2 3.27Å; P682-F698 HydrophobicContact CG-CG 4.04Å; P682-F698 HydrophobicContact CG-CZ 3.7Å; F698-L710 HydrophobicContact CE2-CD2 3.84Å; F698-L710 HydrophobicContact CZ-CD2 4.13Å
699S63.8Low63.6Low58 Ų5873.9 Ų73.941%0.40642%0.421SS..EExtended strand (participates in β ladder)trans-114.3134.4-179-1720000111.4T690T690-S699 PolarHBondContact N-O 3.09Å; T690-S699 PolarHBondContact O-N 3.27Å; T690-S699 PolarHBondContact OG1-O 3.32Å
700C69.4Low63.4Low10 Ų1075.2 Ų75.27%0.06843%0.425CS..EExtended strand (participates in β ladder)trans-100.4116.5172.6-59.70000109.3C683 A687 C702 L709 C711C683-C700 WeakPolarHBondContact CA-SG 3.32Å; C683-C700 HydrophobicContact CB-CB 3.85Å; C683-C700 WeakPolarHBondContact CB-SG 3.43Å; C683-C700 VanDerWaalsContact SG-CA 3.52Å; C683-C700 WeakPolarHBondContact SG-CB 3.33Å; C683-C700 CovalentContact SG-SG 2.04Å; C683-C700 PolarHBondContact SG-SG 2.71Å; A687-C700 HydrophobicContact CB-CB 4.31Å; C700-C702 PolarHBondContact O-N 2.8Å; C700-L709 WeakPolarHBondContact CB-O 3.42Å; C700-L709 PolarHBondContact SG-O 3.37Å; C700-C711 PolarHBondContact O-SG 2.8Å; C700-C711 VanDerWaalsContact O-SG 3.35Å
701T68.6Low63.1Low73 Ų7373 Ų7345%0.44841%0.411SS..EExtended strand (participates in β ladder)trans-82.9111.5178.945.70000111.3A687 R688A687-T701 WeakPolarHBondContact CB-O 3.33Å; R688-T701 PolarHBondContact O-N 3.07Å; R688-T701 PolarHBondContact O-OG1 3.17Å
702C63.5Low63.1Low47 Ų4774.8 Ų74.832%0.31842%0.423SS..PPolyproline II helixtrans-86.6154.5-172.4-47.90000113.7C700 C711C700-C702 PolarHBondContact O-N 2.8Å; C702-C711 WeakPolarHBondContact CA-SG 3.35Å; C702-C711 HydrophobicContact CB-CB 3.75Å; C702-C711 WeakPolarHBondContact CB-SG 3.41Å; C702-C711 PolarHBondContact N-SG 3.5Å; C702-C711 VanDerWaalsContact N-SG 3.44Å; C702-C711 WeakPolarHBondContact SG-CA 3.49Å; C702-C711 WeakPolarHBondContact SG-CB 3.35Å; C702-C711 CovalentContact SG-SG 2.04Å; C702-C711 PolarHBondContact SG-SG 3.34Å
703S63.3Low63Low78 Ų7877.9 Ų77.955%0.54544%0.437SS..PPolyproline II helixtrans-74.2151.9171.2-73.10000111.7F706S703-F706 WeakPolarHBondContact O-CB 3.32Å; S703-F706 PolarHBondContact O-N 3.46Å; S703-F706 VanDerWaalsContact O-N 3.09Å
704P58.9Low62.8Low107 Ų10774.6 Ų74.670%0.69543%0.425SS*.THydrogen-bonded Turntrans-57.5145.3-174.121.2-33000113.3F706P704-F706 PolarHBondContact O-N 2.76Å
705F59Low62.9Low162 Ų16275.1 Ų75.171%0.71142%0.421SS*.THydrogen-bonded Turntrans71.40.6-168.3-50.4-75.6000116.2P714 Y715F705-P714 VanDerWaalsContact O-CA 3.3Å; F705-P714 WeakPolarHBondContact O-CA 3.36Å; F705-Y715 PolarHBondContact O-N 2.03Å
706F64.9Low63.4Low122 Ų12279.1 Ų79.154%0.53544%0.441SS..EExtended strand (participates in β ladder)trans-113.6151.6171.2-60.4-90000112.5S703 P704 L713S703-F706 WeakPolarHBondContact O-CB 3.32Å; S703-F706 PolarHBondContact O-N 3.46Å; S703-F706 VanDerWaalsContact O-N 3.09Å; P704-F706 PolarHBondContact O-N 2.76Å; F706-L713 CarbonylContact C-O 3.56Å; F706-L713 WeakPolarHBondContact CA-O 3.32Å; F706-L713 WeakPolarHBondContact CB-O 3.19Å
707T62.5Low63.3Low58 Ų5878 Ų7836%0.35643%0.427SS..EExtended strand (participates in β ladder)trans-149.9-175-175.1-166.70000110.2D712 L713 P714T707-D712 PolarHBondContact O-N 3.28Å; T707-L713 HydrophobicContact CG2-CB 3.95Å; T707-L713 PolarHBondContact N-O 2.78Å; T707-L713 PolarHBondContact O-N 3.37Å; T707-P714 WeakPolarHBondContact CG2-O 3.06Å
708G61.7Low63.3Low23 Ų2375.7 Ų75.724%0.23742%0.419CS..THydrogen-bonded Turntrans94.2149-17500000112.1L710 C711G708-L710 PolarHBondContact O-N 3.07Å; G708-L710 VanDerWaalsContact O-N 3.08Å; G708-C711 PolarHBondContact O-N 3.34Å
709L63.6Low63.2Low147 Ų14777 Ų7777%0.7743%0.43SS*.THydrogen-bonded Turntrans-60.5-23.7-170-86.1100.6000114.4C700C700-L709 WeakPolarHBondContact CB-O 3.42Å; C700-L709 PolarHBondContact SG-O 3.37Å
710L68.1Low62.9Low65 Ų6579.7 Ų79.734%0.3445%0.448SS..THydrogen-bonded Turntrans-114.113177-58178.2000113F698 G708F698-L710 HydrophobicContact CE2-CD2 3.84Å; F698-L710 HydrophobicContact CZ-CD2 4.13Å; G708-L710 PolarHBondContact O-N 3.07Å; G708-L710 VanDerWaalsContact O-N 3.08Å
711C65.2Low62.1Low6 Ų686 Ų864%0.04148%0.48CS..THydrogen-bonded Turntrans6258.8-178.1-55.80000115.1N685 A687 C700 C702 G708N685-C711 PolarHBondContact ND2-O 3.38Å; A687-C711 HydrophobicContact CB-CB 3.84Å; A687-C711 WeakPolarHBondContact CB-SG 3.45Å; C700-C711 PolarHBondContact O-SG 2.8Å; C700-C711 VanDerWaalsContact O-SG 3.35Å; C702-C711 WeakPolarHBondContact CA-SG 3.35Å; C702-C711 HydrophobicContact CB-CB 3.75Å; C702-C711 WeakPolarHBondContact CB-SG 3.41Å; C702-C711 PolarHBondContact N-SG 3.5Å; C702-C711 VanDerWaalsContact N-SG 3.44Å; C702-C711 WeakPolarHBondContact SG-CA 3.49Å; C702-C711 WeakPolarHBondContact SG-CB 3.35Å; C702-C711 CovalentContact SG-SG 2.04Å; C702-C711 PolarHBondContact SG-SG 3.34Å; G708-C711 PolarHBondContact O-N 3.34Å
712D65.9Low61.6Low96 Ų9687.3 Ų87.351%0.51348%0.481SS..  trans-123.5-6.9-172.262.9-40.6000115.8T707T707-D712 PolarHBondContact O-N 3.28Å
713L58.9Low61.4Low91 Ų9188.9 Ų88.948%0.47649%0.487SS..EExtended strand (participates in β ladder)trans-123.8166.3-172.6-61.1171.8000113.7F706 T707F706-L713 CarbonylContact C-O 3.56Å; F706-L713 WeakPolarHBondContact CA-O 3.32Å; F706-L713 WeakPolarHBondContact CB-O 3.19Å; T707-L713 HydrophobicContact CG2-CB 3.95Å; T707-L713 PolarHBondContact N-O 2.78Å; T707-L713 PolarHBondContact O-N 3.37Å
714P57.8Low61.5Low103 Ų10387.7 Ų87.767%0.66948%0.477SS*.EExtended strand (participates in β ladder)trans-103.6161.2176.8121.8000115.6F705 T707F705-P714 VanDerWaalsContact O-CA 3.3Å; F705-P714 WeakPolarHBondContact O-CA 3.36Å; T707-P714 WeakPolarHBondContact CG2-O 3.06Å
715Y60.1Low61.8Low118 Ų11883.5 Ų83.546%0.46345%0.45SS..  trans-145.9149.3-171.2-178.4-113.5000118.4F705 P717F705-Y715 PolarHBondContact O-N 2.03Å; Y715-P717 HydrophobicContact CE1-CB 3.91Å
716D63.4Low61.8Low107 Ų10780 Ų8057%0.57244%0.438SS*.  trans-143.5129.7173.5-173.5-26.6000111.8
717P57.9Low61.5Low18 Ų1880 Ų8012%0.11744%0.439CS..THydrogen-bonded Turntrans-95.44.6-164.538.7-42.5000119.7Y715Y715-P717 HydrophobicContact CE1-CB 3.91Å
718C65.4Low61.4Low39 Ų3980.9 Ų80.926%0.26446%0.461SS..THydrogen-bonded Turntrans-131.123.4175.4-77.30000114.7T733 A739C718-T733 HydrophobicContact CB-CG2 3.32Å; C718-T733 WeakPolarHBondContact SG-CG2 3.27Å; C718-A739 VanDerWaalsContact SG-CB 3.56Å
719D65Low61.4Low90 Ų9080.5 Ų80.548%0.48145%0.454SS..SBendtrans-62.6154.2167.4-170.911.3000110.7L721 H722 N723D719-L721 PolarHBondContact O-N 3.37Å; D719-H722 PolarHBondContact O-N 2.87Å; D719-N723 PolarHBondContact O-N 2.86Å
720S58.5Low61.6Low114 Ų11478.5 Ų78.580%0.79745%0.448SS*.THydrogen-bonded Turntrans-46.1-22.6175.355.60000115.9
721L51.7Low61.4Low141 Ų14176.8 Ų76.874%0.73844%0.441SS*.THydrogen-bonded Turntrans-91.2-17.4177.9-155.273000114.4D719D719-L721 PolarHBondContact O-N 3.37Å
722H58.8Low61.3Low102 Ų10282.4 Ų82.447%0.47247%0.47SS..  trans-128.316.2-168.9-63.1109.3000114.4D719 P724D719-H722 PolarHBondContact O-N 2.87Å; H722-P724 VanDerWaalsContact O-CD 3.3Å; H722-P724 WeakPolarHBondContact O-CD 3.31Å
723N59.3Low61.1Low80 Ų8082.3 Ų82.343%0.42847%0.473SS..  trans-67.8116.5176.7176.47000111.7D719 C725 C731D719-N723 PolarHBondContact O-N 2.86Å; N723-C725 PolarHBondContact O-N 2.98Å; N723-C725 PolarHBondContact OD1-N 3.04Å; N723-C731 WeakPolarHBondContact OD1-CB 3.01Å; N723-C731 PolarHBondContact OD1-SG 3.39Å
724P65.1Low61.1Low53 Ų5385.1 Ų85.134%0.34448%0.478SS..  trans-90.69.5-170.436.6-36.4000115.3H722 A739 L771H722-P724 VanDerWaalsContact O-CD 3.3Å; H722-P724 WeakPolarHBondContact O-CD 3.31Å; P724-A739 HydrophobicContact CG-CB 3.88Å; P724-L771 HydrophobicContact CB-CD2 4.48Å; P724-L771 HydrophobicContact CG-CD2 4.44Å
725C64.8Low60.9Low18 Ų1886.9 Ų86.912%0.12249%0.492CS..  trans-85123.2-174.9-62.10000113N723 S729 C731 C741N723-C725 PolarHBondContact O-N 2.98Å; N723-C725 PolarHBondContact OD1-N 3.04Å; C725-S729 WeakPolarHBondContact CB-OG 3.35Å; C725-C731 HydrophobicContact CB-CB 4.41Å; C725-C731 WeakPolarHBondContact SG-CB 3.18Å; C725-C741 WeakPolarHBondContact CA-SG 3.17Å; C725-C741 HydrophobicContact CB-CB 3.79Å; C725-C741 WeakPolarHBondContact CB-SG 3.4Å; C725-C741 VanDerWaalsContact SG-CA 3.55Å; C725-C741 WeakPolarHBondContact SG-CB 3.42Å; C725-C741 CovalentContact SG-SG 2.03Å; C725-C741 PolarHBondContact SG-SG 2.7Å
726L59.1Low60.8Low89 Ų8987 Ų8747%0.46650%0.501SS..  trans-96.9167.1-174-63.1172.6000113.6G728 S729 L771L726-G728 VanDerWaalsContact C-N 3.32Å; L726-G728 PolarHBondContact O-N 2.96Å; L726-S729 PolarHBondContact N-OG 2.98Å; L726-S729 WeakPolarHBondContact O-CB 3.28Å; L726-S729 PolarHBondContact O-N 2.91Å; L726-S729 PolarHBondContact O-OG 3.34Å; L726-L771 PolarHBondContact N-O 3.33Å
727H58.5Low60.6Low121 Ų12183.7 Ų83.756%0.5649%0.492SS*.THydrogen-bonded Turntrans54.437.9173.5-54.2131.1000115.6C772H727-C772 PolarHBondContact ND1-O 3.36Å
728G61.6Low60.7Low78 Ų7885.7 Ų85.780%0.80450%0.504SS*.THydrogen-bonded Turntrans79.518.2174.300000115.4L726L726-G728 VanDerWaalsContact C-N 3.32Å; L726-G728 PolarHBondContact O-N 2.96Å
729S60.6Low60.3Low14 Ų1485.2 Ų85.210%0.09850%0.502CS..  trans-82.5164-178.856.60000114.4C725 L726 R742C725-S729 WeakPolarHBondContact CB-OG 3.35Å; L726-S729 PolarHBondContact N-OG 2.98Å; L726-S729 WeakPolarHBondContact O-CB 3.28Å; L726-S729 PolarHBondContact O-N 2.91Å; L726-S729 PolarHBondContact O-OG 3.34Å; S729-R742 WeakPolarHBondContact CA-O 3.26Å; S729-R742 WeakPolarHBondContact CB-O 3.3Å
730T68.2Low60.3Low105 Ų10582.7 Ų82.764%0.64449%0.492SS*.  trans-106.3139.8-172.2-31.40000113.1C741 R742T730-C741 WeakPolarHBondContact O-CA 3.39Å; T730-R742 PolarHBondContact O-N 3.07Å
731C64Low60.8Low29 Ų2978.5 Ų78.520%0.19646%0.463CS..  trans-113.9150.8-167-165.90000116.1N723 C725 S740N723-C731 WeakPolarHBondContact OD1-CB 3.01Å; N723-C731 PolarHBondContact OD1-SG 3.39Å; C725-C731 HydrophobicContact CB-CB 4.41Å; C725-C731 WeakPolarHBondContact SG-CB 3.18Å; C731-S740 CarbonylContact C-O 3.54Å; C731-S740 WeakPolarHBondContact CA-O 3.09Å
732L63.3Low61.4Low125 Ų12581.5 Ų81.565%0.65446%0.464SS*.EExtended strand (participates in β ladder)trans-146.4140.1-178.1-60.4170.3000113.5A739 S740L732-A739 CarbonylContact O-C 3.31Å; L732-A739 VanDerWaalsContact O-CA 3.32Å; L732-A739 WeakPolarHBondContact O-CA 3.3Å; L732-S740 PolarHBondContact N-O 3.03Å; L732-S740 PolarHBondContact O-N 2.82Å
733T60.8Low61.7Low94 Ų9479.9 Ų79.958%0.57746%0.464SS*.EExtended strand (participates in β ladder)trans-82.1154.6177.2430000115.3C718 T738C718-T733 HydrophobicContact CB-CG2 3.32Å; C718-T733 WeakPolarHBondContact SG-CG2 3.27Å; T733-T738 CarbonylContact C-O 3.57Å
734R60Low61.6Low149 Ų14981 Ų8156%0.56248%0.475SS*.EExtended strand (participates in β ladder)trans-127.9153174.4-60.6-174.5-177.2-172.46.2113N736 G737 T738 S740R734-N736 PolarHBondContact O-N 2.83Å; R734-G737 PolarHBondContact O-N 3.17Å; R734-T738 PolarHBondContact N-O 2.88Å; R734-S740 PolarHBondContact NH2-OG 3.04Å
735S54Low61Low140 Ų14083.3 Ų83.398%0.97950%0.499SS*.THydrogen-bonded Turntrans-71.43.8-171.661.50000116.6
736N56.9Low60.3Low122 Ų12286.3 Ų86.365%0.65253%0.532SS*.THydrogen-bonded Turntrans-104.92.8169.771.7-32.5000112.9R734 T738R734-N736 PolarHBondContact O-N 2.83Å; N736-T738 PolarHBondContact OD1-OG1 3.28Å; N736-T738 VanDerWaalsContact OD1-OG1 3.07Å
737G58.6Low59.3Low36 Ų3691.9 Ų91.937%0.37156%0.556SS.*THydrogen-bonded Turntrans90.435.8-178.400000115.3R734R734-G737 PolarHBondContact O-N 3.17Å
738T60.6Low58.5Low61 Ų6196.6 Ų96.637%0.37457%0.569SS.*EExtended strand (participates in β ladder)trans-135169.7177.1690000114.4T733 R734 N736T733-T738 CarbonylContact C-O 3.57Å; R734-T738 PolarHBondContact N-O 2.88Å; N736-T738 PolarHBondContact OD1-OG1 3.28Å; N736-T738 VanDerWaalsContact OD1-OG1 3.07Å
739A57.1Low57.2Low28 Ų28100.1 Ų100.123%0.23158%0.575CS.*EExtended strand (participates in β ladder)trans-115.5170.8-172.300000114.1C718 P724 L732C718-A739 VanDerWaalsContact SG-CB 3.56Å; P724-A739 HydrophobicContact CG-CB 3.88Å; L732-A739 CarbonylContact O-C 3.31Å; L732-A739 VanDerWaalsContact O-CA 3.32Å; L732-A739 WeakPolarHBondContact O-CA 3.3Å
740S65.9Low56Low37 Ų37105.7 Ų105.726%0.25960%0.603SS.*EExtended strand (participates in β ladder)trans-158.5138.3-173.6-166.80000114.2C731 L732 R734C731-S740 CarbonylContact C-O 3.54Å; C731-S740 WeakPolarHBondContact CA-O 3.09Å; L732-S740 PolarHBondContact N-O 3.03Å; L732-S740 PolarHBondContact O-N 2.82Å; R734-S740 PolarHBondContact NH2-OG 3.04Å
741C68.5Low54.1Low27 Ų27106.7 Ų106.718%0.18261%0.613CS.*  trans-121.6172-165.6-52.30000117C725 T730 L771C725-C741 WeakPolarHBondContact CA-SG 3.17Å; C725-C741 HydrophobicContact CB-CB 3.79Å; C725-C741 WeakPolarHBondContact CB-SG 3.4Å; C725-C741 VanDerWaalsContact SG-CA 3.55Å; C725-C741 WeakPolarHBondContact SG-CB 3.42Å; C725-C741 CovalentContact SG-SG 2.03Å; C725-C741 PolarHBondContact SG-SG 2.7Å; T730-C741 WeakPolarHBondContact O-CA 3.39Å; C741-L771 VanDerWaalsContact SG-CD2 3.51Å
742R64.9Low52.6Low204 Ų204110 Ų11077%0.7764%0.637SS**  trans-152.6122177.4-174.9177.4-175.6159.73.3115.3S729 T730S729-R742 WeakPolarHBondContact CA-O 3.26Å; S729-R742 WeakPolarHBondContact CB-O 3.3Å; T730-R742 PolarHBondContact O-N 3.07Å
743C63.8Low51.3Low68 Ų68108.9 Ų108.946%0.45964%0.639SS.*  trans-96.4156.5-168.4-32.60000116.8C772C743-C772 HydrophobicContact CB-CB 3.99Å; C743-C772 WeakPolarHBondContact CB-SG 3.49Å; C743-C772 WeakPolarHBondContact SG-CB 3.39Å; C743-C772 CovalentContact SG-SG 2.03Å; C743-C772 PolarHBondContact SG-SG 3.39Å
744P57.1Low50Low103 Ų103111.5 Ų111.567%0.66965%0.649SS**  trans-100.7175.6174.438.7-34.1000115.4
745A53.2Low48.7Very low102 Ų102111.3 Ų111.384%0.84366%0.657SS**  trans-125.8150.5-176.500000113.8
746G49.3Very low47.9Very low80 Ų80110.7 Ų110.783%0.82565%0.647SS**PPolyproline II helixtrans-103.3159.9-169.800000117.4
747E39.6Very low46.8Very low206 Ų206109.7 Ų109.796%0.96365%0.65SS**PPolyproline II helixtrans-91.8160.4-175.3-65.6-173.813200114.4
748R40.7Very low45.6Very low221 Ų221117.6 Ų117.683%0.83467%0.674SS**PPolyproline II helixtrans-101148.8-179-69.8-177.2172-156.8-4.1112.9
749T33.7Very low44.3Very low151 Ų151121.9 Ų121.993%0.92669%0.694SS**  trans-129.6144.3154.2-40.60000110.3
750L35.9Very low43Very low131 Ų131129.4 Ų129.469%0.68672%0.724SS**  trans-135.8139.2-164.7-114159.1000111.1
751C29.4Very low41.9Very low127 Ų127133.3 Ų133.386%0.85874%0.741SS**  trans-167.4101.6148.3-98.70000108.9
752S32.3Very low40.4Very low99 Ų99138.7 Ų138.769%0.69277%0.767SS**  8496.390.1-169.10000111.5
753S34.4Very low39.4Very low100 Ų100139.2 Ų139.270%0.69977%0.77SS**  -170.7163.180.3-670000110.5
754L33.7Very low38.3Very low150 Ų150143.2 Ų143.279%0.78579%0.786SS**  cis-158.9153.7-8.3-111.8164.9000109.1
755I34.3Very low37.8Very low144 Ų144142.1 Ų142.174%0.73878%0.781SS**  trans5680.7160.1-45.6177.5000119.8
756V36.5Very low37.9Very low128 Ų128139.6 Ų139.678%0.77677%0.765SS**  37.9119.8115.9-174.30000120.4
757S33.4Very low38.2Very low100 Ų100140.2 Ų140.270%0.69975%0.745SS**  -169.5124.3119.7-83.10000114.4
758F34.2Very low39Very low203 Ų203136.8 Ų136.889%0.8973%0.729SS**  trans62.485.1167.7-60.8-72.3000120.5
759L32.8Very low39.8Very low150 Ų150128.2 Ų128.279%0.78571%0.71SS**PPolyproline II helixtrans-73.1144.5154.4-90.978000111.8L761L759-L761 HydrophobicContact CD2-CG 4.22Å
760H30.2Very low40.9Very low186 Ų186125.4 Ų125.486%0.86170%0.696SS**PPolyproline II helixtrans-98.9126.6134.7-140.3-76.2000107.1I762H760-I762 PolarHBondContact O-N 2.99Å
761L42.7Very low42Very low119 Ų119121.9 Ų121.962%0.62368%0.677SS**PPolyproline II helixtrans-71.5131.9-176.8-74.890.5000111.3L759 Y763L759-L761 HydrophobicContact CD2-CG 4.22Å; L761-Y763 HydrophobicContact CD2-CE2 4.25Å
762I36.3Very low43.4Very low140 Ų140116 Ų11672%0.71864%0.637SS**  trans-126.2123155.9-58.8-178.6000107.4H760 L764H760-I762 PolarHBondContact O-N 2.99Å; I762-L764 HydrophobicContact CG2-CD1 3.92Å; I762-L764 HydrophobicContact CG2-CG 4.13Å
763Y44.6Very low44.6Very low216 Ų216115 Ų11585%0.84762%0.622SS**  trans-79.5126.1167.4-83.3-110.4000108L761L761-Y763 HydrophobicContact CD2-CE2 4.25Å
764L39.2Very low45.8Very low152 Ų152114.3 Ų114.380%0.79661%0.61SS**  trans-123.3127.2170.4-84.7142.9000109.3I762I762-L764 HydrophobicContact CG2-CD1 3.92Å; I762-L764 HydrophobicContact CG2-CG 4.13Å
765S47.8Very low46.7Very low80 Ų80109.6 Ų109.656%0.55959%0.585SS**  trans-86.3138.3175.645.10000110F767S765-F767 PolarHBondContact O-N 2.9Å; S765-F767 VanDerWaalsContact O-N 3.09Å
766G54.9Low47.9Very low48 Ų48106.1 Ų106.150%0.49557%0.571SS.*SBendtrans-64.6-12.8-174.600000116.4
767F56.1Low48.9Very low94 Ų94104.4 Ų104.441%0.41256%0.557SS.*  trans-140.1143.2173.5-65.2-81.5000110.9S765 I774 D775S765-F767 PolarHBondContact O-N 2.9Å; S765-F767 VanDerWaalsContact O-N 3.09Å; F767-I774 VanDerWaalsContact CA-O 3.31Å; F767-I774 WeakPolarHBondContact CA-O 3.4Å; F767-D775 HydrophobicContact CD1-CB 4.41Å; F767-D775 HydrophobicContact CE1-CB 3.98Å
768Q56.7Low50.4Low133 Ų133102.7 Ų102.762%0.62154%0.538SS*.BIsolated β-bridgetrans-131.3167.8170.271.5170-1.100112.2E773 I774Q768-E773 PolarHBondContact O-N 3.05Å; Q768-I774 HydrophobicContact CG-CB 4.41Å; Q768-I774 PolarHBondContact N-O 3.44Å; Q768-I774 VanDerWaalsContact O-CB 3.28Å; Q768-I774 WeakPolarHBondContact O-CB 3.42Å; Q768-I774 WeakPolarHBondContact O-CG1 3.21Å; Q768-I774 PolarHBondContact O-N 2.03Å
769G56.3Low52Low42 Ų4293.9 Ų93.943%0.43350%0.502SS..SBendtrans130.8-178.4177.700000113.2E773G769-E773 WeakPolarHBondContact CA-OE2 3.41Å
770S57Low53.4Low91 Ų9190 Ų9064%0.63650%0.497SS*.SBendtrans-87.7-18.1-173.867.60000114E773S770-E773 PolarHBondContact N-OE1 3.44Å; S770-E773 PolarHBondContact N-OE2 2.02Å; S770-E773 PolarHBondContact OG-OE1 3.04Å
771L60Low54.9Low57 Ų5785.4 Ų85.430%0.29849%0.486SS..SBendtrans-121.34.2178.5-58.1175.1000112.4P724 L726 C741 E773P724-L771 HydrophobicContact CB-CD2 4.48Å; P724-L771 HydrophobicContact CG-CD2 4.44Å; L726-L771 PolarHBondContact N-O 3.33Å; C741-L771 VanDerWaalsContact SG-CD2 3.51Å; L771-E773 VanDerWaalsContact C-OE2 3.28Å; L771-E773 WeakPolarHBondContact CA-OE2 3.34Å; L771-E773 PolarHBondContact N-OE1 2.86Å; L771-E773 PolarHBondContact N-OE2 2.86Å
772C58.4Low55.8Low3 Ų386.5 Ų86.52%0.0249%0.493CS..SBendtrans73.248.4-175.1-40.50000113.9H727 C743H727-C772 PolarHBondContact ND1-O 3.36Å; C743-C772 HydrophobicContact CB-CB 3.99Å; C743-C772 WeakPolarHBondContact CB-SG 3.49Å; C743-C772 WeakPolarHBondContact SG-CB 3.39Å; C743-C772 CovalentContact SG-SG 2.03Å; C743-C772 PolarHBondContact SG-SG 3.39Å
773E58Low57.4Low79 Ų7981.1 Ų81.137%0.36947%0.467SS..  trans-117.9-9.3-155.371.7-80.1-151.300118Q768 G769 S770 L771Q768-E773 PolarHBondContact O-N 3.05Å; G769-E773 WeakPolarHBondContact CA-OE2 3.41Å; S770-E773 PolarHBondContact N-OE1 3.44Å; S770-E773 PolarHBondContact N-OE2 2.02Å; S770-E773 PolarHBondContact OG-OE1 3.04Å; L771-E773 VanDerWaalsContact C-OE2 3.28Å; L771-E773 WeakPolarHBondContact CA-OE2 3.34Å; L771-E773 PolarHBondContact N-OE1 2.86Å; L771-E773 PolarHBondContact N-OE2 2.86Å
774I57.8Low58.9Low86 Ų8672 Ų7244%0.44144%0.435SS..BIsolated β-bridgetrans-114.3124.2-172.6-48.1-179.9000112F767 Q768F767-I774 VanDerWaalsContact CA-O 3.31Å; F767-I774 WeakPolarHBondContact CA-O 3.4Å; Q768-I774 HydrophobicContact CG-CB 4.41Å; Q768-I774 PolarHBondContact N-O 3.44Å; Q768-I774 VanDerWaalsContact O-CB 3.28Å; Q768-I774 WeakPolarHBondContact O-CB 3.42Å; Q768-I774 WeakPolarHBondContact O-CG1 3.21Å; Q768-I774 PolarHBondContact O-N 2.03Å
775D54.2Low60.5Low51 Ų5169.7 Ų69.727%0.27342%0.42SS..PPolyproline II helixtrans-82.6159.2171.6-158.125.7000111.1F767 V794 N795F767-D775 HydrophobicContact CD1-CB 4.41Å; F767-D775 HydrophobicContact CE1-CB 3.98Å; D775-V794 WeakPolarHBondContact OD2-CG1 3.47Å; D775-N795 PolarHBondContact OD1-ND2 2.97Å; D775-N795 VanDerWaalsContact OD1-ND2 3.08Å; D775-N795 PolarHBondContact OD2-N 3.24Å; D775-N795 PolarHBondContact OD2-ND2 3.37Å
776T58.6Low61.4Low70 Ų7069.1 Ų69.143%0.42941%0.41SS..PPolyproline II helixtrans-96.2153-178.2-47.60000111.2
777N58.4Low62.1Low93 Ų9375 Ų7550%0.49743%0.425SS..PPolyproline II helixtrans-100.5126.2-179.2175.1-73.4000110.5C779 G780 D792N777-C779 PolarHBondContact OD1-N 2.86Å; N777-G780 PolarHBondContact OD1-N 2.95Å; N777-D792 PolarHBondContact ND2-OD1 2.84Å; N777-D792 PolarHBondContact ND2-OD2 2.03Å
778E64.9Low62.8Low64 Ų6471.1 Ų71.130%0.29941%0.412SS..SBendtrans-96.5-25.1-173.5-82.475.7-120.200113.8G780 S781 D792 G796 F797E778-G780 PolarHBondContact O-N 3.42Å; E778-G780 VanDerWaalsContact O-N 3.13Å; E778-S781 PolarHBondContact O-N 2.81Å; E778-S781 PolarHBondContact O-OG 3.47Å; E778-D792 PolarHBondContact N-OD1 3.4Å; E778-G796 PolarHBondContact OE2-N 3.38Å; E778-F797 HydrophobicContact CB-CD1 4.29Å
779C67.4Low63.9Low18 Ų1872 Ų7212%0.12241%0.413CS..G310 helixtrans-62.8-16.8177.2-89.20000114.1N777 S781 N782 C790 V791 D792N777-C779 PolarHBondContact OD1-N 2.86Å; C779-S781 PolarHBondContact O-N 2.97Å; C779-N782 PolarHBondContact O-N 3.09Å; C779-N782 VanDerWaalsContact O-N 3.1Å; C779-C790 HydrophobicContact CB-CB 4.09Å; C779-C790 WeakPolarHBondContact CB-SG 3.3Å; C779-C790 WeakPolarHBondContact SG-CB 3.3Å; C779-C790 CovalentContact SG-SG 2.05Å; C779-C790 PolarHBondContact SG-SG 2.94Å; C779-V791 VanDerWaalsContact SG-C 3.53Å; C779-D792 HydrophobicContact CB-CB 4.21Å; C779-D792 PolarHBondContact N-OD1 3.32Å; C779-D792 PolarHBondContact SG-N 2.83Å; C779-D792 VanDerWaalsContact SG-N 3.37Å
780G61.9Low64.8Low67 Ų6771.8 Ų71.869%0.69141%0.405SS*.G310 helixtrans-59.9-6.1177.200000115.9N777 E778N777-G780 PolarHBondContact OD1-N 2.95Å; E778-G780 PolarHBondContact O-N 3.42Å; E778-G780 VanDerWaalsContact O-N 3.13Å
781S61.9Low65.7Low90 Ų9069.4 Ų69.463%0.62939%0.387SS*.G310 helixtrans-93.9-2.9176.459.70000115.1E778 C779E778-S781 PolarHBondContact O-N 2.81Å; E778-S781 PolarHBondContact O-OG 3.47Å; C779-S781 PolarHBondContact O-N 2.97Å
782N61.6Low65.9Low142 Ų14269.5 Ų69.576%0.75939%0.387SS*.  trans52.161.9-174.3-63.1-39.3000114.8C779C779-N782 PolarHBondContact O-N 3.09Å; C779-N782 VanDerWaalsContact O-N 3.1Å
783P70.3Confident66.2Low27 Ų2773.9 Ų73.918%0.17541%0.407CS..  trans-82.2-13.7-171.832.6-37.6000116.4F797P783-F797 HydrophobicContact CB-CD2 4.27Å; P783-F797 HydrophobicContact CB-CE1 4.11Å; P783-F797 HydrophobicContact CB-CE2 3.49Å; P783-F797 VanDerWaalsContact CB-CE2 3.49Å; P783-F797 HydrophobicContact CB-CZ 3.4Å; P783-F797 HydrophobicContact CG-CD1 4.21Å; P783-F797 HydrophobicContact CG-CD2 3.5Å; P783-F797 HydrophobicContact CG-CE1 3.98Å; P783-F797 HydrophobicContact CG-CE2 3.24Å; P783-F797 HydrophobicContact CG-CG 4.01Å; P783-F797 HydrophobicContact CG-CZ 3.51Å
784C75.6Confident66Low26 Ų2676.3 Ų76.318%0.17643%0.427CS..  trans-84.4141.4-177.9-53.80000112.4G788 C790 C799C784-G788 WeakPolarHBondContact CB-O 3Å; C784-C790 WeakPolarHBondContact SG-CA 3.4Å; C784-C790 VanDerWaalsContact SG-CB 3.57Å; C784-C799 WeakPolarHBondContact CA-SG 3.03Å; C784-C799 HydrophobicContact CB-CB 3.81Å; C784-C799 WeakPolarHBondContact CB-SG 3.3Å; C784-C799 VanDerWaalsContact SG-CA 3.59Å; C784-C799 WeakPolarHBondContact SG-CB 3.44Å; C784-C799 CovalentContact SG-SG 2.03Å; C784-C799 PolarHBondContact SG-SG 3.49Å
785Q71.9Confident65.7Low102 Ų10277.6 Ų77.648%0.47744%0.435SS..  trans-102175.5-179.1-57.9-172.843.300111.5H787 G788 L809Q785-H787 VanDerWaalsContact C-N 3.26Å; Q785-H787 PolarHBondContact O-N 3.15Å; Q785-G788 PolarHBondContact O-N 3.17Å; Q785-L809 PolarHBondContact N-O 2.83Å
786N67.8Low66Low68 Ų6876.2 Ų76.236%0.36443%0.433SS..THydrogen-bonded Turntrans46.541.8173.9-61.3-33.3000115.3G788 F805 C810N786-G788 PolarHBondContact O-N 3.46Å; N786-G788 VanDerWaalsContact O-N 3.17Å; N786-F805 HydrophobicContact CB-CD1 4.31Å; N786-F805 HydrophobicContact CB-CD2 4.21Å; N786-F805 HydrophobicContact CB-CE1 4.42Å; N786-F805 HydrophobicContact CB-CE2 4.3Å; N786-F805 HydrophobicContact CB-CG 4.2Å; N786-F805 HydrophobicContact CB-CZ 4.41Å; N786-C810 WeakPolarHBondContact CB-O 3.44Å; N786-C810 PolarHBondContact ND2-O 3.5Å
787H68.9Low66.4Low171 Ų17176.6 Ų76.679%0.79243%0.429SS*.THydrogen-bonded Turntrans5921.8-178.4-59.8-112.6000114.8Q785 Q802Q785-H787 VanDerWaalsContact C-N 3.26Å; Q785-H787 PolarHBondContact O-N 3.15Å; H787-Q802 PolarHBondContact O-NE2 3.42Å
788G70.8Confident67.1Low14 Ų1476.9 Ų76.914%0.14442%0.423CS..PPolyproline II helixtrans-68.1148.2169.600000112.7C784 Q785 N786 D800C784-G788 WeakPolarHBondContact CB-O 3Å; Q785-G788 PolarHBondContact O-N 3.17Å; N786-G788 PolarHBondContact O-N 3.46Å; N786-G788 VanDerWaalsContact O-N 3.17Å; G788-D800 CarbonylContact C-O 3.46Å; G788-D800 WeakPolarHBondContact CA-O 3.33Å
789K79.5Confident67.8Low151 Ų15174.6 Ų74.666%0.65741%0.414SS*.EExtended strand (participates in β ladder)trans-95.5117.7-172-173.6-179.9178.1-175.90111.5C799 D800K789-C799 WeakPolarHBondContact O-CA 3.48Å; K789-D800 PolarHBondContact N-O 2.84Å; K789-D800 PolarHBondContact O-N 2.87Å
790C75.1Confident68.3Low38 Ų3877.2 Ų77.226%0.25743%0.427SS..EExtended strand (participates in β ladder)trans-70.9134.3175.7-160.40000111.4C779 C784C779-C790 HydrophobicContact CB-CB 4.09Å; C779-C790 WeakPolarHBondContact CB-SG 3.3Å; C779-C790 WeakPolarHBondContact SG-CB 3.3Å; C779-C790 CovalentContact SG-SG 2.05Å; C779-C790 PolarHBondContact SG-SG 2.94Å; C784-C790 WeakPolarHBondContact SG-CA 3.4Å; C784-C790 VanDerWaalsContact SG-CB 3.57Å
791V75.9Confident69Low41 Ų4176.4 Ų76.425%0.24841%0.41CS..EExtended strand (participates in β ladder)trans-129.6115.7173-171.50000109.3C779 F797 R798C779-V791 VanDerWaalsContact SG-C 3.53Å; V791-F797 WeakPolarHBondContact O-CA 3.42Å; V791-R798 HydrophobicContact CB-CG 4.2Å; V791-R798 PolarHBondContact N-O 3.45Å; V791-R798 PolarHBondContact O-N 3.13Å
792D65.3Low69.4Low59 Ų5977.7 Ų77.732%0.31641%0.406SS..EExtended strand (participates in β ladder)trans-69.7147.1-177.8-159.861.7000111.5N777 E778 C779N777-D792 PolarHBondContact ND2-OD1 2.84Å; N777-D792 PolarHBondContact ND2-OD2 2.03Å; E778-D792 PolarHBondContact N-OD1 3.4Å; C779-D792 HydrophobicContact CB-CB 4.21Å; C779-D792 PolarHBondContact N-OD1 3.32Å; C779-D792 PolarHBondContact SG-N 2.83Å; C779-D792 VanDerWaalsContact SG-N 3.37Å
793Q64.3Low69.5Low94 Ų9478.7 Ų78.744%0.43941%0.408SS..EExtended strand (participates in β ladder)trans-142161.4-179.5-60.2-169.5-46.700109.8N795 G796Q793-N795 PolarHBondContact O-N 3.22Å; Q793-N795 VanDerWaalsContact O-N 3.08Å; Q793-G796 CarbonylContact C-O 3.34Å; Q793-G796 WeakPolarHBondContact CA-O 3.01Å; Q793-G796 PolarHBondContact N-O 2.89Å; Q793-G796 PolarHBondContact O-N 3.5Å; Q793-G796 VanDerWaalsContact O-N 3.08Å
794V53.7Low69.4Low130 Ų13077.5 Ų77.579%0.78840%0.401SS*.THydrogen-bonded Turntrans-63.8114179.5179.90000109.6D775D775-V794 WeakPolarHBondContact OD2-CG1 3.47Å
795N52Low69.2Low114 Ų11478.3 Ų78.361%0.6140%0.402SS*.THydrogen-bonded Turntrans56.541.1-170.7-78.1-115.2000114.5D775 Q793D775-N795 PolarHBondContact OD1-ND2 2.97Å; D775-N795 VanDerWaalsContact OD1-ND2 3.08Å; D775-N795 PolarHBondContact OD2-N 3.24Å; D775-N795 PolarHBondContact OD2-ND2 3.37Å; Q793-N795 PolarHBondContact O-N 3.22Å; Q793-N795 VanDerWaalsContact O-N 3.08Å
796G60.7Low69.2Low22 Ų2275.6 Ų75.623%0.22739%0.394CS..EExtended strand (participates in β ladder)trans173.1-174.1173.900000115.5E778 Q793E778-G796 PolarHBondContact OE2-N 3.38Å; Q793-G796 CarbonylContact C-O 3.34Å; Q793-G796 WeakPolarHBondContact CA-O 3.01Å; Q793-G796 PolarHBondContact N-O 2.89Å; Q793-G796 PolarHBondContact O-N 3.5Å; Q793-G796 VanDerWaalsContact O-N 3.08Å
797F66.7Low69.2Low77 Ų7773.8 Ų73.834%0.33839%0.392SS..EExtended strand (participates in β ladder)trans-148.7163.8175.569.7-88.3000111E778 P783 V791 L809E778-F797 HydrophobicContact CB-CD1 4.29Å; P783-F797 HydrophobicContact CB-CD2 4.27Å; P783-F797 HydrophobicContact CB-CE1 4.11Å; P783-F797 HydrophobicContact CB-CE2 3.49Å; P783-F797 VanDerWaalsContact CB-CE2 3.49Å; P783-F797 HydrophobicContact CB-CZ 3.4Å; P783-F797 HydrophobicContact CG-CD1 4.21Å; P783-F797 HydrophobicContact CG-CD2 3.5Å; P783-F797 HydrophobicContact CG-CE1 3.98Å; P783-F797 HydrophobicContact CG-CE2 3.24Å; P783-F797 HydrophobicContact CG-CG 4.01Å; P783-F797 HydrophobicContact CG-CZ 3.51Å; V791-F797 WeakPolarHBondContact O-CA 3.42Å; F797-L809 HydrophobicContact CE2-CD2 3.61Å; F797-L809 HydrophobicContact CZ-CD2 3.97Å
798R74Confident69.2Low99 Ų9972.9 Ų72.937%0.37439%0.392SS..EExtended strand (participates in β ladder)trans-135.6164.3168.972.3170.2-158.4-74.5-7.6111.8V791 D800V791-R798 HydrophobicContact CB-CG 4.2Å; V791-R798 PolarHBondContact N-O 3.45Å; V791-R798 PolarHBondContact O-N 3.13Å; R798-D800 IonicContact CZ-OD1 2.78Å; R798-D800 IonicContact NE-OD1 3.59Å; R798-D800 PolarHBondContact NE-OD1 2.97Å; R798-D800 IonicContact NH2-OD1 2.64Å; R798-D800 IonicContact NH2-OD2 3.37Å; R798-D800 PolarHBondContact NH2-OD2 2.9Å
799C79.5Confident69.3Low16 Ų1674.7 Ų74.711%0.10840%0.398CS..EExtended strand (participates in β ladder)trans-116.8130.1177.4-590000111C784 K789C784-C799 WeakPolarHBondContact CA-SG 3.03Å; C784-C799 HydrophobicContact CB-CB 3.81Å; C784-C799 WeakPolarHBondContact CB-SG 3.3Å; C784-C799 VanDerWaalsContact SG-CA 3.59Å; C784-C799 WeakPolarHBondContact SG-CB 3.44Å; C784-C799 CovalentContact SG-SG 2.03Å; C784-C799 PolarHBondContact SG-SG 3.49Å; K789-C799 WeakPolarHBondContact O-CA 3.48Å
800D77.9Confident69Low74 Ų7467.5 Ų67.540%0.39637%0.366SS..EExtended strand (participates in β ladder)trans-97119.9170.4-61.7-23.1000108.7G788 K789 R798G788-D800 CarbonylContact C-O 3.46Å; G788-D800 WeakPolarHBondContact CA-O 3.33Å; K789-D800 PolarHBondContact N-O 2.84Å; K789-D800 PolarHBondContact O-N 2.87Å; R798-D800 IonicContact CZ-OD1 2.78Å; R798-D800 IonicContact NE-OD1 3.59Å; R798-D800 PolarHBondContact NE-OD1 2.97Å; R798-D800 IonicContact NH2-OD1 2.64Å; R798-D800 IonicContact NH2-OD2 3.37Å; R798-D800 PolarHBondContact NH2-OD2 2.9Å
801C76.7Confident68.8Low50 Ų5069.5 Ų69.534%0.33837%0.372SS..PPolyproline II helixtrans-92.2153.7-168.9-510000114.3C810C801-C810 WeakPolarHBondContact CA-SG 3.49Å; C801-C810 HydrophobicContact CB-CB 3.75Å; C801-C810 WeakPolarHBondContact CB-SG 3.42Å; C801-C810 WeakPolarHBondContact SG-CA 3.48Å; C801-C810 WeakPolarHBondContact SG-CB 3Å; C801-C810 CovalentContact SG-SG 2.04Å; C801-C810 PolarHBondContact SG-SG 2.92Å
802Q69.9Low68.5Low116 Ų11673 Ų7354%0.54239%0.386SS..PPolyproline II helixtrans-82.1157.3172.3-60-166.321.300111.2H787 G804 F805H787-Q802 PolarHBondContact O-NE2 3.42Å; Q802-G804 PolarHBondContact O-N 2.02Å; Q802-F805 PolarHBondContact O-N 3.3Å; Q802-F805 VanDerWaalsContact O-N 3.1Å
803M64.2Low68.5Low163 Ų16373.7 Ų73.780%0.80339%0.389SS*.THydrogen-bonded Turntrans-58.8133.3-179.5-61.4-172.7-17300111.1
804G66.9Low68.8Low3 Ų372.5 Ų72.53%0.03139%0.385CS..THydrogen-bonded Turntrans101.6-19.8-169.800000114.5Q802 I814 N833Q802-G804 PolarHBondContact O-N 2.02Å; G804-I814 WeakPolarHBondContact O-CB 3.45Å; G804-I814 WeakPolarHBondContact O-CG1 3.35Å; G804-I814 PolarHBondContact O-N 3.49Å; G804-N833 PolarHBondContact N-OD1 3.47Å
805F71.3Confident69.6Low43 Ų4370.3 Ų70.319%0.18937%0.369CS..EExtended strand (participates in β ladder)trans-120.2150.5-178.6-62.6-76.8000113.8N786 Q802 E812 D813 V832N786-F805 HydrophobicContact CB-CD1 4.31Å; N786-F805 HydrophobicContact CB-CD2 4.21Å; N786-F805 HydrophobicContact CB-CE1 4.42Å; N786-F805 HydrophobicContact CB-CE2 4.3Å; N786-F805 HydrophobicContact CB-CG 4.2Å; N786-F805 HydrophobicContact CB-CZ 4.41Å; Q802-F805 PolarHBondContact O-N 3.3Å; Q802-F805 VanDerWaalsContact O-N 3.1Å; F805-E812 CarbonylContact C-O 3.42Å; F805-E812 WeakPolarHBondContact CA-O 3.23Å; F805-D813 HydrophobicContact CD1-CB 4.23Å; F805-D813 HydrophobicContact CE1-CB 4.06Å; F805-V832 HydrophobicContact CD2-CG1 4.21Å; F805-V832 HydrophobicContact CE1-CG1 4.46Å; F805-V832 HydrophobicContact CE1-CG2 4.36Å; F805-V832 HydrophobicContact CE2-CG1 3.39Å; F805-V832 HydrophobicContact CE2-CG2 4.39Å; F805-V832 HydrophobicContact CZ-CB 4.3Å; F805-V832 HydrophobicContact CZ-CG1 3.54Å; F805-V832 HydrophobicContact CZ-CG2 3.69Å
806S71.8Confident70.9Confident44 Ų4466.8 Ų66.831%0.30835%0.349SS..EExtended strand (participates in β ladder)trans-142.2-169179.266.70000111C810 E811 E812S806-C810 CarbonylContact O-C 3.54Å; S806-C810 VanDerWaalsContact O-C 3.24Å; S806-C810 VanDerWaalsContact O-CA 3.25Å; S806-C810 WeakPolarHBondContact O-CA 3.46Å; S806-E811 PolarHBondContact O-N 3.07Å; S806-E812 PolarHBondContact N-O 2.93Å; S806-E812 PolarHBondContact O-N 3.4Å
807G67.3Low71.6Confident31 Ų3166.5 Ų66.532%0.3234%0.343SS..SBendtrans92173.3-170.300000113.7E811G807-E811 VanDerWaalsContact C-OE2 3.22Å; G807-E811 WeakPolarHBondContact CA-OE2 3.41Å
808L68.9Low72.1Confident152 Ų15266.4 Ų66.480%0.79636%0.357SS*.SBendtrans-79.1-23.9-173.9-84.7161.1000113.5E811L808-E811 PolarHBondContact N-OE2 2.92Å
809L73.7Confident72.2Confident51 Ų5165.9 Ų65.927%0.26737%0.368SS..SBendtrans-117.112176.6-58.4178.7000112Q785 F797 E811Q785-L809 PolarHBondContact N-O 2.83Å; F797-L809 HydrophobicContact CE2-CD2 3.61Å; F797-L809 HydrophobicContact CZ-CD2 3.97Å; L809-E811 VanDerWaalsContact C-N 3.34Å; L809-E811 WeakPolarHBondContact CA-OE2 3.04Å; L809-E811 PolarHBondContact N-OE2 2.81Å
810C72.8Confident71.8Confident0 Ų071.8 Ų71.80%040%0.399CS..SBendtrans64.933.5-171.4-46.60000113.6N786 C801 S806N786-C810 WeakPolarHBondContact CB-O 3.44Å; N786-C810 PolarHBondContact ND2-O 3.5Å; C801-C810 WeakPolarHBondContact CA-SG 3.49Å; C801-C810 HydrophobicContact CB-CB 3.75Å; C801-C810 WeakPolarHBondContact CB-SG 3.42Å; C801-C810 WeakPolarHBondContact SG-CA 3.48Å; C801-C810 WeakPolarHBondContact SG-CB 3Å; C801-C810 CovalentContact SG-SG 2.04Å; C801-C810 PolarHBondContact SG-SG 2.92Å; S806-C810 CarbonylContact O-C 3.54Å; S806-C810 VanDerWaalsContact O-C 3.24Å; S806-C810 VanDerWaalsContact O-CA 3.25Å; S806-C810 WeakPolarHBondContact O-CA 3.46Å
811E71.8Confident71.9Confident81 Ų8169.7 Ų69.738%0.37939%0.389SS..  trans-88.7-14.2-173.772.8-83.9-139.900115S806 G807 L808 L809S806-E811 PolarHBondContact O-N 3.07Å; G807-E811 VanDerWaalsContact C-OE2 3.22Å; G807-E811 WeakPolarHBondContact CA-OE2 3.41Å; L808-E811 PolarHBondContact N-OE2 2.92Å; L809-E811 VanDerWaalsContact C-N 3.34Å; L809-E811 WeakPolarHBondContact CA-OE2 3.04Å; L809-E811 PolarHBondContact N-OE2 2.81Å
812E68.7Low72.2Confident114 Ų11468.4 Ų68.453%0.53338%0.38SS..EExtended strand (participates in β ladder)trans-104.6125.7-175.7-55-172.2143.400111.1F805 S806F805-E812 CarbonylContact C-O 3.42Å; F805-E812 WeakPolarHBondContact CA-O 3.23Å; S806-E812 PolarHBondContact N-O 2.93Å; S806-E812 PolarHBondContact O-N 3.4Å
813D66.4Low72.7Confident73 Ų7365.3 Ų65.339%0.3937%0.372SS..EExtended strand (participates in β ladder)trans-78.8139.7172.3-154.82.1000109.9F805 N815F805-D813 HydrophobicContact CD1-CB 4.23Å; F805-D813 HydrophobicContact CE1-CB 4.06Å; D813-N815 PolarHBondContact O-N 2.89Å
814I70.1Confident73.3Confident70 Ų7061.1 Ų61.136%0.35935%0.353SS..  trans-84.1112.4-177.6-64.7173.5000109G804 E816G804-I814 WeakPolarHBondContact O-CB 3.45Å; G804-I814 WeakPolarHBondContact O-CG1 3.35Å; G804-I814 PolarHBondContact O-N 3.49Å; I814-E816 PolarHBondContact O-N 3.45Å
815N70.5Confident73.7Confident83 Ų8365.3 Ų65.344%0.44439%0.387SS..  trans-77.893.4-179.1-169.4-83.2000112D813 C817 A818 D830D813-N815 PolarHBondContact O-N 2.89Å; N815-C817 PolarHBondContact O-N 2.99Å; N815-C817 PolarHBondContact OD1-N 3.17Å; N815-A818 WeakPolarHBondContact O-CB 3.37Å; N815-A818 PolarHBondContact O-N 2.8Å; N815-A818 PolarHBondContact OD1-N 3.32Å; N815-D830 VanDerWaalsContact CA-OD1 3.25Å; N815-D830 WeakPolarHBondContact CA-OD1 3.47Å; N815-D830 VanDerWaalsContact CA-OD2 3.31Å; N815-D830 WeakPolarHBondContact CA-OD2 3.01Å; N815-D830 WeakPolarHBondContact CB-OD2 3.14Å; N815-D830 VanDerWaalsContact CG-OD2 3.27Å; N815-D830 PolarHBondContact ND2-OD1 3.49Å; N815-D830 PolarHBondContact ND2-OD2 2.75Å
816E79.1Confident74.1Confident41 Ų4163.9 Ų63.919%0.19238%0.384CS..G310 helixtrans-66.5-25.5177.3-74.6101.2-156.900112.7I814 A818 S819 D830 L831 N833 K834 F835I814-E816 PolarHBondContact O-N 3.45Å; E816-A818 VanDerWaalsContact C-N 3.26Å; E816-A818 PolarHBondContact O-N 2.04Å; E816-S819 PolarHBondContact O-OG 3.39Å; E816-D830 PolarHBondContact N-OD1 3.33Å; E816-L831 VanDerWaalsContact OE2-O 3.05Å; E816-N833 WeakPolarHBondContact OE1-CA 3.37Å; E816-K834 PolarHBondContact OE2-N 3.4Å; E816-F835 HydrophobicContact CB-CB 4.17Å; E816-F835 HydrophobicContact CB-CD1 4.2Å
817C76.1Confident74.7Confident16 Ų1667.4 Ų67.411%0.10840%0.399CS..G310 helixtrans-67.4-17.4176.8-78.50000115.2N815 S819 N820 C828 Q829 D830N815-C817 PolarHBondContact O-N 2.99Å; N815-C817 PolarHBondContact OD1-N 3.17Å; C817-S819 PolarHBondContact O-N 3.33Å; C817-N820 PolarHBondContact O-N 3.25Å; C817-C828 WeakPolarHBondContact CA-SG 2.97Å; C817-C828 HydrophobicContact CB-CB 3.74Å; C817-C828 WeakPolarHBondContact CB-SG 3.39Å; C817-C828 WeakPolarHBondContact SG-CB 3Å; C817-C828 CovalentContact SG-SG 2.04Å; C817-C828 PolarHBondContact SG-SG 3.45Å; C817-Q829 PolarHBondContact SG-O 3.04Å; C817-D830 HydrophobicContact CB-CB 4.48Å; C817-D830 PolarHBondContact N-OD1 2.8Å; C817-D830 PolarHBondContact SG-N 3.18Å
818A76.9Confident75.4Confident75 Ų7567.7 Ų67.762%0.6240%0.395SS*.G310 helixtrans-60.2-17.9179.700000113.8N815 E816 N820N815-A818 WeakPolarHBondContact O-CB 3.37Å; N815-A818 PolarHBondContact O-N 2.8Å; N815-A818 PolarHBondContact OD1-N 3.32Å; E816-A818 VanDerWaalsContact C-N 3.26Å; E816-A818 PolarHBondContact O-N 2.04Å; A818-N820 VanDerWaalsContact C-N 3.33Å
819S75.5Confident76Confident88 Ų8864.9 Ų64.962%0.61538%0.378SS*.G310 helixtrans-78.7-8.9176.461.90000114.8E816 C817 P821E816-S819 PolarHBondContact O-OG 3.39Å; C817-S819 PolarHBondContact O-N 3.33Å; S819-P821 WeakPolarHBondContact OG-CD 3.36Å
820N71.9Confident76Confident140 Ų14065 Ų6575%0.74938%0.379SS*.  trans52.858.3-170.1-55.2-82.1000113.6C817 A818 C822C817-N820 PolarHBondContact O-N 3.25Å; A818-N820 VanDerWaalsContact C-N 3.33Å; N820-C822 VanDerWaalsContact C-N 3.34Å; N820-C822 PolarHBondContact O-N 2.83Å
821P80Confident75.9Confident29 Ų2968.4 Ų68.419%0.18840%0.396CS..  trans-76-17.1-173.331.7-35.4000114.3S819 F835 L847S819-P821 WeakPolarHBondContact OG-CD 3.36Å; P821-F835 HydrophobicContact CB-CD2 4.15Å; P821-F835 HydrophobicContact CB-CE1 4.3Å; P821-F835 HydrophobicContact CB-CE2 3.62Å; P821-F835 HydrophobicContact CB-CZ 3.7Å; P821-F835 HydrophobicContact CG-CD1 4.32Å; P821-F835 HydrophobicContact CG-CD2 3.53Å; P821-F835 HydrophobicContact CG-CE1 4.33Å; P821-F835 HydrophobicContact CG-CE2 3.54Å; P821-F835 HydrophobicContact CG-CG 3.94Å; P821-F835 HydrophobicContact CG-CZ 3.96Å; P821-L847 HydrophobicContact CB-CD2 4.48Å
822C82.3Confident75.7Confident23 Ų2367.8 Ų67.816%0.15540%0.398CS..  trans-85.6130.4-175.1-48.90000112.6N820 G826 C828 C837N820-C822 VanDerWaalsContact C-N 3.34Å; N820-C822 PolarHBondContact O-N 2.83Å; C822-G826 WeakPolarHBondContact CB-O 3.3Å; C822-C828 VanDerWaalsContact SG-CA 3.52Å; C822-C828 WeakPolarHBondContact SG-CB 3.41Å; C822-C837 WeakPolarHBondContact CA-SG 3.42Å; C822-C837 HydrophobicContact CB-CB 3.79Å; C822-C837 WeakPolarHBondContact CB-SG 3.5Å; C822-C837 WeakPolarHBondContact SG-CA 3.28Å; C822-C837 WeakPolarHBondContact SG-CB 3.32Å; C822-C837 CovalentContact SG-SG 2.03Å; C822-C837 PolarHBondContact SG-SG 2.89Å
823S81.7Confident75.6Confident52 Ų5266.6 Ų66.636%0.36440%0.395SS..  trans-87.3172.9176.2-65.40000112.4A825 G826 L847S823-A825 PolarHBondContact O-N 2.82Å; S823-G826 PolarHBondContact O-N 2.92Å; S823-L847 WeakPolarHBondContact CB-O 3.17Å; S823-L847 PolarHBondContact N-O 2.9Å
824N75.9Confident75.7Confident75 Ų7569.4 Ų69.440%0.40140%0.404SS..THydrogen-bonded Turntrans50.533.3173.4-61.5-43.4000115.6G826 P840 Y843 C848N824-G826 VanDerWaalsContact C-N 3.27Å; N824-G826 PolarHBondContact O-N 2.97Å; N824-P840 WeakPolarHBondContact O-CG 3.3Å; N824-Y843 HydrophobicContact CB-CD1 3.99Å; N824-Y843 HydrophobicContact CB-CD2 4.05Å; N824-Y843 HydrophobicContact CB-CE1 4.03Å; N824-Y843 HydrophobicContact CB-CE2 4.1Å; N824-Y843 HydrophobicContact CB-CG 3.98Å; N824-Y843 VanDerWaalsContact ND2-CD1 3.31Å; N824-Y843 WeakPolarHBondContact ND2-CD1 3.14Å; N824-Y843 WeakPolarHBondContact ND2-CE1 3.3Å; N824-C848 PolarHBondContact ND2-O 2.64Å
825A76.2Confident76.1Confident91 Ų9169.7 Ų69.775%0.75240%0.403SS*.THydrogen-bonded Turntrans62.424.9-175.600000115.3S823S823-A825 PolarHBondContact O-N 2.82Å
826G79.2Confident76.6Confident13 Ų1370.3 Ų70.313%0.13440%0.403CS..  trans-60.7144.616800000112.9C822 S823 N824 V838C822-G826 WeakPolarHBondContact CB-O 3.3Å; S823-G826 PolarHBondContact O-N 2.92Å; N824-G826 VanDerWaalsContact C-N 3.27Å; N824-G826 PolarHBondContact O-N 2.97Å; G826-V838 CarbonylContact C-O 3.41Å; G826-V838 WeakPolarHBondContact CA-O 3.2Å
827I83.6Confident76.8Confident118 Ų11868.7 Ų68.761%0.60540%0.396SS*.EExtended strand (participates in β ladder)trans-90.5112.8-176.9-58.3174.1000108.5Q829 V838I827-Q829 PolarHBondContact O-N 2.79Å; I827-V838 HydrophobicContact CB-CB 4.41Å; I827-V838 PolarHBondContact N-O 3.06Å; I827-V838 PolarHBondContact O-N 3.03Å
828C82.4Confident77Confident36 Ų3670.5 Ų70.524%0.24341%0.406CS..EExtended strand (participates in β ladder)trans-71.2125.4175.3-162.60000110.9C817 C822C817-C828 WeakPolarHBondContact CA-SG 2.97Å; C817-C828 HydrophobicContact CB-CB 3.74Å; C817-C828 WeakPolarHBondContact CB-SG 3.39Å; C817-C828 WeakPolarHBondContact SG-CB 3Å; C817-C828 CovalentContact SG-SG 2.04Å; C817-C828 PolarHBondContact SG-SG 3.45Å; C822-C828 VanDerWaalsContact SG-CA 3.52Å; C822-C828 WeakPolarHBondContact SG-CB 3.41Å
829Q82.2Confident77.2Confident93 Ų9368.8 Ų68.844%0.43539%0.39SS..EExtended strand (participates in β ladder)trans-107.2127.3169.5-67-177.7-24.200109.7C817 I827 F835 H836 V838C817-Q829 PolarHBondContact SG-O 3.04Å; I827-Q829 PolarHBondContact O-N 2.79Å; Q829-F835 WeakPolarHBondContact O-CA 3.15Å; Q829-H836 HydrophobicContact CB-CB 4.46Å; Q829-H836 WeakPolarHBondContact CB-O 3.43Å; Q829-H836 PolarHBondContact N-O 3.44Å; Q829-H836 PolarHBondContact O-N 2.8Å; Q829-H836 PolarHBondContact OE1-ND1 3.36Å; Q829-V838 HydrophobicContact CG-CG2 3.91Å
830D73.1Confident77.1Confident53 Ų5366.9 Ų66.928%0.28338%0.375SS..EExtended strand (participates in β ladder)trans-83.5130.2-179.4-152.149.1000109.2N815 E816 C817N815-D830 VanDerWaalsContact CA-OD1 3.25Å; N815-D830 WeakPolarHBondContact CA-OD1 3.47Å; N815-D830 VanDerWaalsContact CA-OD2 3.31Å; N815-D830 WeakPolarHBondContact CA-OD2 3.01Å; N815-D830 WeakPolarHBondContact CB-OD2 3.14Å; N815-D830 VanDerWaalsContact CG-OD2 3.27Å; N815-D830 PolarHBondContact ND2-OD1 3.49Å; N815-D830 PolarHBondContact ND2-OD2 2.75Å; E816-D830 PolarHBondContact N-OD1 3.33Å; C817-D830 HydrophobicContact CB-CB 4.48Å; C817-D830 PolarHBondContact N-OD1 2.8Å; C817-D830 PolarHBondContact SG-N 3.18Å
831L71.4Confident77.3Confident72 Ų7266 Ų6638%0.37738%0.38SS..EExtended strand (participates in β ladder)trans-138.1153.1174.2-45.4162.8000107.9E816 N833 K834 H836E816-L831 VanDerWaalsContact OE2-O 3.05Å; L831-N833 PolarHBondContact O-N 3.27Å; L831-K834 CarbonylContact C-O 3.55Å; L831-K834 WeakPolarHBondContact CA-O 3.23Å; L831-K834 HydrophobicContact CB-CG 4.02Å; L831-K834 WeakPolarHBondContact CB-O 3.44Å; L831-K834 HydrophobicContact CD1-CG 4.28Å; L831-K834 PolarHBondContact N-O 3.48Å; L831-K834 VanDerWaalsContact N-O 3.12Å; L831-K834 CarbonylContact O-C 3.58Å; L831-K834 PolarHBondContact O-N 3.23Å; L831-H836 HydrophobicContact CD1-CB 3.91Å
832V67.6Low76.9Confident68 Ų6865 Ų6541%0.41238%0.375SS..THydrogen-bonded Turntrans-52114.5-178-177.90000111.8F805 K834F805-V832 HydrophobicContact CD2-CG1 4.21Å; F805-V832 HydrophobicContact CE1-CG1 4.46Å; F805-V832 HydrophobicContact CE1-CG2 4.36Å; F805-V832 HydrophobicContact CE2-CG1 3.39Å; F805-V832 HydrophobicContact CE2-CG2 4.39Å; F805-V832 HydrophobicContact CZ-CB 4.3Å; F805-V832 HydrophobicContact CZ-CG1 3.54Å; F805-V832 HydrophobicContact CZ-CG2 3.69Å; V832-K834 VanDerWaalsContact C-N 3.26Å; V832-K834 PolarHBondContact O-N 3.25Å
833N65.6Low76.9Confident89 Ų8966.3 Ų66.348%0.47638%0.377SS..THydrogen-bonded Turntrans62.920.9177.8-163.358.3000114.9G804 E816 L831G804-N833 PolarHBondContact N-OD1 3.47Å; E816-N833 WeakPolarHBondContact OE1-CA 3.37Å; L831-N833 PolarHBondContact O-N 3.27Å
834K69.1Low76.7Confident133 Ų13368.9 Ų68.958%0.57838%0.382SS*.EExtended strand (participates in β ladder)trans-167.2139.7175.765.1-172.2-176.5174.60112.2E816 L831 V832E816-K834 PolarHBondContact OE2-N 3.4Å; L831-K834 CarbonylContact C-O 3.55Å; L831-K834 WeakPolarHBondContact CA-O 3.23Å; L831-K834 HydrophobicContact CB-CG 4.02Å; L831-K834 WeakPolarHBondContact CB-O 3.44Å; L831-K834 HydrophobicContact CD1-CG 4.28Å; L831-K834 PolarHBondContact N-O 3.48Å; L831-K834 VanDerWaalsContact N-O 3.12Å; L831-K834 CarbonylContact O-C 3.58Å; L831-K834 PolarHBondContact O-N 3.23Å; V832-K834 VanDerWaalsContact C-N 3.26Å; V832-K834 PolarHBondContact O-N 3.25Å
835F77.4Confident76.6Confident75 Ų7566.6 Ų66.633%0.32938%0.377SS..EExtended strand (participates in β ladder)trans-95.8158.2169.767.1-84.3000112.4E816 P821 Q829 L847E816-F835 HydrophobicContact CB-CB 4.17Å; E816-F835 HydrophobicContact CB-CD1 4.2Å; P821-F835 HydrophobicContact CB-CD2 4.15Å; P821-F835 HydrophobicContact CB-CE1 4.3Å; P821-F835 HydrophobicContact CB-CE2 3.62Å; P821-F835 HydrophobicContact CB-CZ 3.7Å; P821-F835 HydrophobicContact CG-CD1 4.32Å; P821-F835 HydrophobicContact CG-CD2 3.53Å; P821-F835 HydrophobicContact CG-CE1 4.33Å; P821-F835 HydrophobicContact CG-CE2 3.54Å; P821-F835 HydrophobicContact CG-CG 3.94Å; P821-F835 HydrophobicContact CG-CZ 3.96Å; Q829-F835 WeakPolarHBondContact O-CA 3.15Å; F835-L847 HydrophobicContact CE2-CD2 3.68Å; F835-L847 HydrophobicContact CZ-CD2 3.73Å
836H80.9Confident76.7Confident96 Ų9668.4 Ų68.444%0.44438%0.378SS..EExtended strand (participates in β ladder)trans-130.4117.1173.4174.9-106.7000110.2Q829 L831 V838Q829-H836 HydrophobicContact CB-CB 4.46Å; Q829-H836 WeakPolarHBondContact CB-O 3.43Å; Q829-H836 PolarHBondContact N-O 3.44Å; Q829-H836 PolarHBondContact O-N 2.8Å; Q829-H836 PolarHBondContact OE1-ND1 3.36Å; L831-H836 HydrophobicContact CD1-CB 3.91Å; H836-V838 PolarHBondContact O-N 3.04Å
837C83.3Confident76.8Confident7 Ų770.6 Ų70.65%0.04739%0.386CS..EExtended strand (participates in β ladder)trans-83.5114.9175.2-65.90000110.7C822 C839 C848C822-C837 WeakPolarHBondContact CA-SG 3.42Å; C822-C837 HydrophobicContact CB-CB 3.79Å; C822-C837 WeakPolarHBondContact CB-SG 3.5Å; C822-C837 WeakPolarHBondContact SG-CA 3.28Å; C822-C837 WeakPolarHBondContact SG-CB 3.32Å; C822-C837 CovalentContact SG-SG 2.03Å; C822-C837 PolarHBondContact SG-SG 2.89Å; C837-C839 PolarHBondContact O-N 3.4Å; C837-C848 WeakPolarHBondContact CB-SG 2.92Å
838V80.3Confident76.6Confident54 Ų5465 Ų6533%0.32736%0.357SS..EExtended strand (participates in β ladder)trans-81.4106.6169179.90000108.4G826 I827 Q829 H836G826-V838 CarbonylContact C-O 3.41Å; G826-V838 WeakPolarHBondContact CA-O 3.2Å; I827-V838 HydrophobicContact CB-CB 4.41Å; I827-V838 PolarHBondContact N-O 3.06Å; I827-V838 PolarHBondContact O-N 3.03Å; Q829-V838 HydrophobicContact CG-CG2 3.91Å; H836-V838 PolarHBondContact O-N 3.04Å
839C81.3Confident76.5Confident39 Ų3967 Ų6726%0.26437%0.366SS..PPolyproline II helixtrans-75.1143.3-176.6-520000112.2C837 Y843 C848C837-C839 PolarHBondContact O-N 3.4Å; C839-Y843 WeakPolarHBondContact CB-O 3.28Å; C839-C848 WeakPolarHBondContact CA-SG 3.47Å; C839-C848 HydrophobicContact CB-CB 3.67Å; C839-C848 WeakPolarHBondContact CB-SG 2.93Å; C839-C848 PolarHBondContact N-SG 2.78Å; C839-C848 VanDerWaalsContact N-SG 3.4Å; C839-C848 WeakPolarHBondContact SG-CA 3.42Å; C839-C848 WeakPolarHBondContact SG-CB 3.1Å; C839-C848 CovalentContact SG-SG 2.04Å; C839-C848 PolarHBondContact SG-SG 2.94Å
840P73.7Confident76.2Confident48 Ų4866.6 Ų66.631%0.31237%0.366SS..PPolyproline II helixtrans-66.7154.1167.5-12.129.8000109.6N824 G842 Y843N824-P840 WeakPolarHBondContact O-CG 3.3Å; P840-G842 PolarHBondContact O-N 2.86Å; P840-Y843 PolarHBondContact O-N 2.8Å; P840-Y843 VanDerWaalsContact O-N 3.09Å
841S77.1Confident76.3Confident122 Ų12266.4 Ų66.485%0.85337%0.365SS*.THydrogen-bonded Turntrans-52.6132.1172.6-53.10000110.9
842G70.3Confident76.7Confident9 Ų965.3 Ų65.39%0.09336%0.361CS..THydrogen-bonded Turntrans99.2-9.8-173.300000114.9P840 V852 E854P840-G842 PolarHBondContact O-N 2.86Å; G842-V852 PolarHBondContact O-N 3.38Å; G842-E854 WeakPolarHBondContact CA-OE1 3.02Å
843Y82.1Confident77.1Confident49 Ų4965.4 Ų65.419%0.19236%0.359CS..EExtended strand (participates in β ladder)trans-128.6149.1177-62.9-83.3000112.4N824 C839 P840 L850 P870 G871N824-Y843 HydrophobicContact CB-CD1 3.99Å; N824-Y843 HydrophobicContact CB-CD2 4.05Å; N824-Y843 HydrophobicContact CB-CE1 4.03Å; N824-Y843 HydrophobicContact CB-CE2 4.1Å; N824-Y843 HydrophobicContact CB-CG 3.98Å; N824-Y843 VanDerWaalsContact ND2-CD1 3.31Å; N824-Y843 WeakPolarHBondContact ND2-CD1 3.14Å; N824-Y843 WeakPolarHBondContact ND2-CE1 3.3Å; C839-Y843 WeakPolarHBondContact CB-O 3.28Å; P840-Y843 PolarHBondContact O-N 2.8Å; P840-Y843 VanDerWaalsContact O-N 3.09Å; Y843-L850 CarbonylContact C-O 3.52Å; Y843-L850 VanDerWaalsContact CA-O 3.31Å; Y843-L850 WeakPolarHBondContact CA-O 3.49Å; Y843-P870 PolarHBondContact OH-O 2.03Å; Y843-G871 WeakPolarHBondContact OH-CA 3.02Å; Y843-G871 PolarHBondContact OH-N 3.32Å
844F78.9Confident77.8Confident106 Ų10663 Ų6347%0.46535%0.345SS..EExtended strand (participates in β ladder)trans-144.2-175.3178.281.3-70.7000111.8C848 L850 D851 V852F844-C848 CarbonylContact O-C 3.52Å; F844-C848 WeakPolarHBondContact O-CA 3.03Å; F844-L850 HydrophobicContact CD1-CB 3.74Å; F844-L850 HydrophobicContact CE1-CB 3.55Å; F844-L850 HydrophobicContact CE2-CB 4.45Å; F844-L850 HydrophobicContact CE2-CD1 4.08Å; F844-L850 HydrophobicContact CG-CB 4.28Å; F844-L850 HydrophobicContact CZ-CB 3.94Å; F844-L850 HydrophobicContact CZ-CD1 4.06Å; F844-L850 PolarHBondContact N-O 3.12Å; F844-L850 WeakPolarHBondContact O-CB 3.14Å; F844-L850 PolarHBondContact O-N 3.43Å; F844-L850 VanDerWaalsContact O-N 3.14Å; F844-D851 WeakPolarHBondContact CE1-O 3.22Å; F844-V852 HydrophobicContact CB-CG2 3.94Å; F844-V852 HydrophobicContact CD1-CB 4.44Å; F844-V852 HydrophobicContact CD1-CG2 3.61Å; F844-V852 HydrophobicContact CG-CG2 4.12Å
845G72.4Confident78.3Confident28 Ų2857.9 Ų57.929%0.28933%0.326SS..SBendtrans89.3163.2-174.500000112.9L847 C848G845-L847 PolarHBondContact O-N 3.46Å; G845-C848 PolarHBondContact O-N 2.01Å
846V78.4Confident78.2Confident128 Ų12862 Ų6278%0.77635%0.346SS*.THydrogen-bonded Turntrans-65.6-20.7-170.8-66.10000114.2
847L81.6Confident77.8Confident59 Ų5963.1 Ų63.131%0.30936%0.36SS..THydrogen-bonded Turntrans-112.88.1173.9-54.1-177.6000112.9P821 S823 F835 G845 D849P821-L847 HydrophobicContact CB-CD2 4.48Å; S823-L847 WeakPolarHBondContact CB-O 3.17Å; S823-L847 PolarHBondContact N-O 2.9Å; F835-L847 HydrophobicContact CE2-CD2 3.68Å; F835-L847 HydrophobicContact CZ-CD2 3.73Å; G845-L847 PolarHBondContact O-N 3.46Å; L847-D849 HydrophobicContact CB-CB 4.4Å; L847-D849 PolarHBondContact O-N 3.05Å
848C79.4Confident77Confident0 Ų067.3 Ų67.30%039%0.39CS..SBendtrans5730.3-173.7-49.30000114.3N824 C837 C839 F844 G845N824-C848 PolarHBondContact ND2-O 2.64Å; C837-C848 WeakPolarHBondContact CB-SG 2.92Å; C839-C848 WeakPolarHBondContact CA-SG 3.47Å; C839-C848 HydrophobicContact CB-CB 3.67Å; C839-C848 WeakPolarHBondContact CB-SG 2.93Å; C839-C848 PolarHBondContact N-SG 2.78Å; C839-C848 VanDerWaalsContact N-SG 3.4Å; C839-C848 WeakPolarHBondContact SG-CA 3.42Å; C839-C848 WeakPolarHBondContact SG-CB 3.1Å; C839-C848 CovalentContact SG-SG 2.04Å; C839-C848 PolarHBondContact SG-SG 2.94Å; F844-C848 CarbonylContact O-C 3.52Å; F844-C848 WeakPolarHBondContact O-CA 3.03Å; G845-C848 PolarHBondContact O-N 2.01Å
849D80.1Confident76.9Confident80 Ų8065.1 Ų65.143%0.42838%0.376SS..  trans-94.1-14.2-177.158.4-42000113.4L847L847-D849 HydrophobicContact CB-CB 4.4Å; L847-D849 PolarHBondContact O-N 3.05Å
850L75.8Confident76.9Confident84 Ų8463.9 Ų63.944%0.4437%0.368SS..EExtended strand (participates in β ladder)trans-95.7137.5178.5-54.8177000111.1Y843 F844Y843-L850 CarbonylContact C-O 3.52Å; Y843-L850 VanDerWaalsContact CA-O 3.31Å; Y843-L850 WeakPolarHBondContact CA-O 3.49Å; F844-L850 HydrophobicContact CD1-CB 3.74Å; F844-L850 HydrophobicContact CE1-CB 3.55Å; F844-L850 HydrophobicContact CE2-CB 4.45Å; F844-L850 HydrophobicContact CE2-CD1 4.08Å; F844-L850 HydrophobicContact CG-CB 4.28Å; F844-L850 HydrophobicContact CZ-CB 3.94Å; F844-L850 HydrophobicContact CZ-CD1 4.06Å; F844-L850 PolarHBondContact N-O 3.12Å; F844-L850 WeakPolarHBondContact O-CB 3.14Å; F844-L850 PolarHBondContact O-N 3.43Å; F844-L850 VanDerWaalsContact O-N 3.14Å
851D76.3Confident77Confident49 Ų4966 Ų6626%0.26238%0.376SS..EExtended strand (participates in β ladder)trans-87.3128.2-179.9-175.852.5000111F844 N853 N868 P870 G871F844-D851 WeakPolarHBondContact CE1-O 3.22Å; D851-N853 PolarHBondContact O-N 2.85Å; D851-N868 PolarHBondContact OD2-ND2 3.03Å; D851-P870 VanDerWaalsContact OD1-CA 3.3Å; D851-P870 WeakPolarHBondContact OD1-CA 3.46Å; D851-G871 PolarHBondContact OD1-N 3.2Å
852V78.6Confident76.8Confident48 Ų4864.5 Ų64.529%0.29136%0.355SS..  trans-75.1114.9177.5178.80000108.6G842 F844 E854 N868G842-V852 PolarHBondContact O-N 3.38Å; F844-V852 HydrophobicContact CB-CG2 3.94Å; F844-V852 HydrophobicContact CD1-CB 4.44Å; F844-V852 HydrophobicContact CD1-CG2 3.61Å; F844-V852 HydrophobicContact CG-CG2 4.12Å; V852-E854 VanDerWaalsContact C-N 3.35Å; V852-E854 HydrophobicContact CG1-CG 4.05Å; V852-E854 VanDerWaalsContact O-CD 3.29Å; V852-E854 PolarHBondContact O-N 3.31Å; V852-N868 PolarHBondContact O-OD1 3.37Å
853N75.8Confident76.9Confident70 Ų7070.5 Ų70.537%0.37438%0.381SS..  trans-75.184.3174.2-178.212.7000110.9D851 C855 E856 N868D851-N853 PolarHBondContact O-N 2.85Å; N853-C855 PolarHBondContact O-N 3.33Å; N853-C855 VanDerWaalsContact O-N 3.07Å; N853-C855 WeakPolarHBondContact OD1-CB 3.13Å; N853-C855 PolarHBondContact OD1-N 3.04Å; N853-E856 HydrophobicContact CB-CG 4.37Å; N853-E856 VanDerWaalsContact ND2-CG 3.33Å; N853-E856 WeakPolarHBondContact ND2-CG 3.41Å; N853-E856 PolarHBondContact O-N 2.84Å; N853-N868 WeakPolarHBondContact CA-OD1 3.31Å; N853-N868 WeakPolarHBondContact OD1-CB 2.99Å
854E81.8Confident76.6Confident38 Ų3868.7 Ų68.718%0.17838%0.378CS..G310 helixtrans-67.3-10.6-178.6-60.198.5176.100113.3G842 V852 E856 V857 P859 N868 G872 F873G842-E854 WeakPolarHBondContact CA-OE1 3.02Å; V852-E854 VanDerWaalsContact C-N 3.35Å; V852-E854 HydrophobicContact CG1-CG 4.05Å; V852-E854 VanDerWaalsContact O-CD 3.29Å; V852-E854 PolarHBondContact O-N 3.31Å; E854-E856 VanDerWaalsContact C-N 3.32Å; E854-E856 PolarHBondContact O-N 3.2Å; E854-V857 VanDerWaalsContact O-CG2 3.26Å; E854-V857 WeakPolarHBondContact O-CG2 3.44Å; E854-P859 WeakPolarHBondContact O-CD 3.36Å; E854-P859 VanDerWaalsContact O-CG 3.26Å; E854-P859 WeakPolarHBondContact O-CG 3.18Å; E854-N868 PolarHBondContact N-OD1 3.1Å; E854-G872 WeakPolarHBondContact OE2-CA 3.13Å; E854-F873 HydrophobicContact CB-CB 4.2Å; E854-F873 HydrophobicContact CB-CD1 3.59Å; E854-F873 HydrophobicContact CB-CE1 4.43Å; E854-F873 HydrophobicContact CB-CG 4.11Å; E854-F873 HydrophobicContact CG-CD1 4.01Å; E854-F873 PolarHBondContact OE2-N 3.05Å; E854-F873 VanDerWaalsContact OE2-N 3.1Å
855C78.2Confident76.7Confident27 Ų2768.9 Ų68.918%0.18238%0.382CS..G310 helixtrans-73.1-16.3178.5-65.80000114.7N853 V857 S858 C866 N868N853-C855 PolarHBondContact O-N 3.33Å; N853-C855 VanDerWaalsContact O-N 3.07Å; N853-C855 WeakPolarHBondContact OD1-CB 3.13Å; N853-C855 PolarHBondContact OD1-N 3.04Å; C855-V857 PolarHBondContact O-N 3.24Å; C855-S858 PolarHBondContact O-N 3.3Å; C855-S858 VanDerWaalsContact O-N 3.14Å; C855-C866 WeakPolarHBondContact CA-SG 3.37Å; C855-C866 HydrophobicContact CB-CB 3.76Å; C855-C866 WeakPolarHBondContact CB-SG 3.05Å; C855-C866 WeakPolarHBondContact SG-CB 3.33Å; C855-C866 CovalentContact SG-SG 2.04Å; C855-C866 PolarHBondContact SG-SG 3.5Å; C855-N868 PolarHBondContact SG-N 3.25Å
856E76.3Confident77.1Confident160 Ų16069.1 Ų69.175%0.74838%0.379SS*.G310 helixtrans-64.5-28.3177.6-60.7-152.1149.200112.7N853 E854 S858N853-E856 HydrophobicContact CB-CG 4.37Å; N853-E856 VanDerWaalsContact ND2-CG 3.33Å; N853-E856 WeakPolarHBondContact ND2-CG 3.41Å; N853-E856 PolarHBondContact O-N 2.84Å; E854-E856 VanDerWaalsContact C-N 3.32Å; E854-E856 PolarHBondContact O-N 3.2Å; E856-S858 VanDerWaalsContact C-N 3.34Å
857V71.4Confident77.2Confident120 Ų12066.7 Ų66.773%0.72736%0.361SS*.G310 helixtrans-93.516.4177.1-62.20000113.5E854 C855E854-V857 VanDerWaalsContact O-CG2 3.26Å; E854-V857 WeakPolarHBondContact O-CG2 3.44Å; C855-V857 PolarHBondContact O-N 3.24Å
858S68.4Low77Confident96 Ų9666.3 Ų66.367%0.67136%0.359SS*.  trans45.462.6179.5-65.10000114.4C855 E856 C860C855-S858 PolarHBondContact O-N 3.3Å; C855-S858 VanDerWaalsContact O-N 3.14Å; E856-S858 VanDerWaalsContact C-N 3.34Å; S858-C860 PolarHBondContact O-N 3.14Å; S858-C860 VanDerWaalsContact O-N 3.12Å
859P77.1Confident76.9Confident8 Ų869 Ų695%0.05238%0.376CS..  trans-74.5-4.7-167.732.5-38.3000114.6E854 C866 F873 R885E854-P859 WeakPolarHBondContact O-CD 3.36Å; E854-P859 VanDerWaalsContact O-CG 3.26Å; E854-P859 WeakPolarHBondContact O-CG 3.18Å; P859-C866 HydrophobicContact CG-CB 4.39Å; P859-C866 WeakPolarHBondContact CG-SG 3.46Å; P859-F873 HydrophobicContact CB-CD1 4.47Å; P859-F873 HydrophobicContact CB-CD2 4.06Å; P859-F873 HydrophobicContact CB-CE1 4.29Å; P859-F873 HydrophobicContact CB-CE2 3.86Å; P859-F873 HydrophobicContact CB-CG 4.4Å; P859-F873 HydrophobicContact CB-CZ 4Å; P859-F873 HydrophobicContact CG-CD1 4.31Å; P859-F873 HydrophobicContact CG-CD2 3.58Å; P859-F873 HydrophobicContact CG-CE2 3.9Å; P859-F873 HydrophobicContact CG-CG 3.85Å; P859-F873 HydrophobicContact CG-CZ 4.42Å; P859-R885 WeakPolarHBondContact O-CG 3.24Å; P859-R885 PolarHBondContact O-NH1 2.03Å
860C81.6Confident76.6Confident13 Ų1370.4 Ų70.49%0.08839%0.389CS..  trans-96.7124.3180-55.20000110.3S858 G864 C866 C875S858-C860 PolarHBondContact O-N 3.14Å; S858-C860 VanDerWaalsContact O-N 3.12Å; C860-G864 VanDerWaalsContact CB-O 3.31Å; C860-G864 WeakPolarHBondContact CB-O 3.21Å; C860-C866 WeakPolarHBondContact SG-CA 3.47Å; C860-C866 WeakPolarHBondContact SG-CB 3.47Å; C860-C875 WeakPolarHBondContact CA-SG 3Å; C860-C875 HydrophobicContact CB-CB 3.84Å; C860-C875 WeakPolarHBondContact CB-SG 3.26Å; C860-C875 VanDerWaalsContact SG-CA 3.5Å; C860-C875 WeakPolarHBondContact SG-CB 3.03Å; C860-C875 CovalentContact SG-SG 2.02Å; C860-C875 PolarHBondContact SG-SG 3.19Å
861L75.2Confident76.3Confident91 Ų9167.8 Ų67.848%0.47638%0.382SS..SBendtrans-78.1166.1177.8-59.1176.5000111.1E863 G864 R885 E887L861-E863 VanDerWaalsContact C-N 3.3Å; L861-E863 PolarHBondContact O-N 2.86Å; L861-G864 PolarHBondContact O-N 3.39Å; L861-G864 VanDerWaalsContact O-N 3.09Å; L861-R885 PolarHBondContact N-O 3.35Å; L861-E887 HydrophobicContact CD1-CB 3.94Å
862H73.5Confident76.3Confident91 Ų9166.2 Ų66.242%0.42138%0.378SS..THydrogen-bonded Turntrans54.440.3174.5-49.4110.6000114.4G864 Y881 C886H862-G864 PolarHBondContact O-N 3.22Å; H862-Y881 HydrophobicContact CB-CD1 4.22Å; H862-Y881 HydrophobicContact CB-CD2 4.14Å; H862-Y881 HydrophobicContact CB-CE1 3.99Å; H862-Y881 HydrophobicContact CB-CE2 3.89Å; H862-Y881 HydrophobicContact CB-CG 4.28Å; H862-Y881 AromaticContact CD2-CE1 3.62Å; H862-Y881 AromaticContact CD2-CZ 3.63Å; H862-Y881 PolarHBondContact CD2-OH 2.94Å; H862-Y881 AromaticContact CE1-CD1 3.91Å; H862-Y881 AromaticContact CE1-CE1 3.43Å; H862-Y881 VanDerWaalsContact CE1-CE1 3.43Å; H862-Y881 WeakPolarHBondContact CE1-CE1 3.06Å; H862-Y881 AromaticContact CG-CD1 3.82Å; H862-Y881 AromaticContact CG-CE1 3.36Å; H862-Y881 AromaticContact CG-CZ 3.5Å; H862-Y881 AromaticContact ND1-CD1 3.42Å; H862-Y881 WeakPolarHBondContact ND1-CD1 3.09Å; H862-Y881 AromaticContact ND1-CE1 3.24Å; H862-Y881 WeakPolarHBondContact ND1-CE1 3.41Å; H862-Y881 AromaticContact ND1-CZ 3.91Å; H862-Y881 AromaticContact NE2-CE1 3.66Å; H862-C886 PolarHBondContact ND1-O 3.14Å
863E72.5Confident76.5Confident135 Ų13566.1 Ų66.163%0.63137%0.374SS*.THydrogen-bonded Turntrans54.731.1-177.3-53.1179.6-163.600114.3L861 R878L861-E863 VanDerWaalsContact C-N 3.3Å; L861-E863 PolarHBondContact O-N 2.86Å; E863-R878 VanDerWaalsContact CB-NH2 3.26Å; E863-R878 PolarHBondContact O-NE 2.77Å; E863-R878 PolarHBondContact O-NH2 2.93Å; E863-R878 IonicContact OE2-CZ 2.6Å; E863-R878 IonicContact OE2-NH1 2.56Å; E863-R878 PolarHBondContact OE2-NH1 3.27Å; E863-R878 IonicContact OE2-NH2 3.56Å; E863-R878 PolarHBondContact OE2-NH2 2.96Å
864G75.8Confident76.7Confident12 Ų1269.2 Ų69.212%0.12438%0.384CS..  trans-65.2144.2171.300000112.1C860 L861 H862 C866C860-G864 VanDerWaalsContact CB-O 3.31Å; C860-G864 WeakPolarHBondContact CB-O 3.21Å; L861-G864 PolarHBondContact O-N 3.39Å; L861-G864 VanDerWaalsContact O-N 3.09Å; H862-G864 PolarHBondContact O-N 3.22Å; G864-C866 PolarHBondContact O-N 3.09Å
865I80.6Confident76.8Confident110 Ų11068 Ų6856%0.56438%0.379SS*.EExtended strand (participates in β ladder)trans-82.2115.8-177.4-59.8173.4000109C875 I876I865-C875 WeakPolarHBondContact O-CA 3.37Å; I865-I876 HydrophobicContact CB-CB 4.38Å; I865-I876 PolarHBondContact N-O 3.2Å; I865-I876 PolarHBondContact O-N 3.16Å
866C81.9Confident76.8Confident33 Ų3370.7 Ų70.722%0.22339%0.391CS..EExtended strand (participates in β ladder)trans-78.7133.6174.4-166.80000111.5C855 P859 C860 G864C855-C866 WeakPolarHBondContact CA-SG 3.37Å; C855-C866 HydrophobicContact CB-CB 3.76Å; C855-C866 WeakPolarHBondContact CB-SG 3.05Å; C855-C866 WeakPolarHBondContact SG-CB 3.33Å; C855-C866 CovalentContact SG-SG 2.04Å; C855-C866 PolarHBondContact SG-SG 3.5Å; P859-C866 HydrophobicContact CG-CB 4.39Å; P859-C866 WeakPolarHBondContact CG-SG 3.46Å; C860-C866 WeakPolarHBondContact SG-CA 3.47Å; C860-C866 WeakPolarHBondContact SG-CB 3.47Å; G864-C866 PolarHBondContact O-N 3.09Å
867I80.2Confident76.9Confident77 Ų7764.8 Ų64.840%0.39537%0.367SS..EExtended strand (participates in β ladder)trans-124.5118.1169.8-59-178.9000107.8K874 I876I867-K874 PolarHBondContact N-O 2.77Å; I867-K874 PolarHBondContact O-N 2.91Å; I867-I876 HydrophobicContact CD1-CD1 3.52Å; I867-I876 HydrophobicContact CD1-CG1 4.07Å
868N76.9Confident77Confident51 Ų5164.9 Ų64.927%0.27336%0.355SS..EExtended strand (participates in β ladder)trans-70.5140.7176.1-168.453.2000110.6D851 V852 N853 E854 C855D851-N868 PolarHBondContact OD2-ND2 3.03Å; V852-N868 PolarHBondContact O-OD1 3.37Å; N853-N868 WeakPolarHBondContact CA-OD1 3.31Å; N853-N868 WeakPolarHBondContact OD1-CB 2.99Å; E854-N868 PolarHBondContact N-OD1 3.1Å; C855-N868 PolarHBondContact SG-N 3.25Å
869T77.9Confident76.9Confident56 Ų5664.9 Ų64.934%0.34435%0.352SS..EExtended strand (participates in β ladder)trans-137.7156.5177.960.60000110.7G871 G872T869-G871 PolarHBondContact O-N 2.92Å; T869-G872 CarbonylContact C-O 3.23Å; T869-G872 VanDerWaalsContact C-O 3.26Å; T869-G872 VanDerWaalsContact CA-O 3.26Å; T869-G872 WeakPolarHBondContact CA-O 3.03Å; T869-G872 WeakPolarHBondContact CB-O 3.48Å; T869-G872 PolarHBondContact N-O 3.46Å; T869-G872 CarbonylContact O-C 3.59Å; T869-G872 PolarHBondContact O-N 3.27Å; T869-G872 PolarHBondContact OG1-O 3.03Å
870P73.9Confident76.3Confident109 Ų10964.6 Ų64.671%0.70835%0.351SS*.THydrogen-bonded Turntrans-58.4110.4-179.3-28.137000112.9Y843 D851Y843-P870 PolarHBondContact OH-O 2.03Å; D851-P870 VanDerWaalsContact OD1-CA 3.3Å; D851-P870 WeakPolarHBondContact OD1-CA 3.46Å
871G67.9Low76.1Confident29 Ų2965.7 Ų65.730%0.29935%0.353SS..THydrogen-bonded Turntrans85.821-17900000115.7Y843 D851 T869Y843-G871 WeakPolarHBondContact OH-CA 3.02Å; Y843-G871 PolarHBondContact OH-N 3.32Å; D851-G871 PolarHBondContact OD1-N 3.2Å; T869-G871 PolarHBondContact O-N 2.92Å
872G77Confident76.2Confident17 Ų1764.8 Ų64.818%0.17535%0.351CS..EExtended strand (participates in β ladder)trans157.1177.2175.300000113.7E854 T869E854-G872 WeakPolarHBondContact OE2-CA 3.13Å; T869-G872 CarbonylContact C-O 3.23Å; T869-G872 VanDerWaalsContact C-O 3.26Å; T869-G872 VanDerWaalsContact CA-O 3.26Å; T869-G872 WeakPolarHBondContact CA-O 3.03Å; T869-G872 WeakPolarHBondContact CB-O 3.48Å; T869-G872 PolarHBondContact N-O 3.46Å; T869-G872 CarbonylContact O-C 3.59Å; T869-G872 PolarHBondContact O-N 3.27Å; T869-G872 PolarHBondContact OG1-O 3.03Å
873F83.3Confident76.1Confident46 Ų4661.9 Ų61.920%0.20235%0.347CS..EExtended strand (participates in β ladder)trans-112.6158.9-179.767.6-76.4000112.4E854 P859 C875 R885E854-F873 HydrophobicContact CB-CB 4.2Å; E854-F873 HydrophobicContact CB-CD1 3.59Å; E854-F873 HydrophobicContact CB-CE1 4.43Å; E854-F873 HydrophobicContact CB-CG 4.11Å; E854-F873 HydrophobicContact CG-CD1 4.01Å; E854-F873 PolarHBondContact OE2-N 3.05Å; E854-F873 VanDerWaalsContact OE2-N 3.1Å; P859-F873 HydrophobicContact CB-CD1 4.47Å; P859-F873 HydrophobicContact CB-CD2 4.06Å; P859-F873 HydrophobicContact CB-CE1 4.29Å; P859-F873 HydrophobicContact CB-CE2 3.86Å; P859-F873 HydrophobicContact CB-CG 4.4Å; P859-F873 HydrophobicContact CB-CZ 4Å; P859-F873 HydrophobicContact CG-CD1 4.31Å; P859-F873 HydrophobicContact CG-CD2 3.58Å; P859-F873 HydrophobicContact CG-CE2 3.9Å; P859-F873 HydrophobicContact CG-CG 3.85Å; P859-F873 HydrophobicContact CG-CZ 4.42Å; F873-C875 VanDerWaalsContact CE2-SG 3.58Å; F873-R885 HydrophobicContact CE2-CG 3.87Å; F873-R885 HydrophobicContact CZ-CG 3.76Å
874K78.9Confident76.3Confident134 Ų13462.6 Ų62.658%0.58335%0.354SS*.EExtended strand (participates in β ladder)trans-123.4123.8171.4-178.2-179.2178.4-177.10110.5I867I867-K874 PolarHBondContact N-O 2.77Å; I867-K874 PolarHBondContact O-N 2.91Å
875C83.5Confident76.5Confident12 Ų1267.3 Ų67.38%0.08137%0.368CS..EExtended strand (participates in β ladder)trans-84.4134.3168.9-59.70000111.4C860 I865 F873 C886C860-C875 WeakPolarHBondContact CA-SG 3Å; C860-C875 HydrophobicContact CB-CB 3.84Å; C860-C875 WeakPolarHBondContact CB-SG 3.26Å; C860-C875 VanDerWaalsContact SG-CA 3.5Å; C860-C875 WeakPolarHBondContact SG-CB 3.03Å; C860-C875 CovalentContact SG-SG 2.02Å; C860-C875 PolarHBondContact SG-SG 3.19Å; I865-C875 WeakPolarHBondContact O-CA 3.37Å; F873-C875 VanDerWaalsContact CE2-SG 3.58Å; C875-C886 VanDerWaalsContact CB-SG 3.55Å
876I79.3Confident76.4Confident85 Ų8562.1 Ų62.144%0.43634%0.341SS..EExtended strand (participates in β ladder)trans-96.6110.3160.8-60.2-176.2000107.1I865 I867I865-I876 HydrophobicContact CB-CB 4.38Å; I865-I876 PolarHBondContact N-O 3.2Å; I865-I876 PolarHBondContact O-N 3.16Å; I867-I876 HydrophobicContact CD1-CD1 3.52Å; I867-I876 HydrophobicContact CD1-CG1 4.07Å
877C78.4Confident76.1Confident35 Ų3564.6 Ų64.624%0.23635%0.349CS..PPolyproline II helixtrans-75.8144.5-178.4-53.60000111.8Y881 C886C877-Y881 VanDerWaalsContact CB-O 3.25Å; C877-Y881 WeakPolarHBondContact CB-O 3.34Å; C877-C886 WeakPolarHBondContact CA-SG 3.42Å; C877-C886 HydrophobicContact CB-CB 3.76Å; C877-C886 WeakPolarHBondContact CB-SG 3.47Å; C877-C886 PolarHBondContact N-SG 2.93Å; C877-C886 WeakPolarHBondContact SG-CA 3.14Å; C877-C886 WeakPolarHBondContact SG-CB 3.29Å; C877-C886 CovalentContact SG-SG 2.04Å; C877-C886 PolarHBondContact SG-SG 2.04Å
878R73.4Confident75.8Confident123 Ų12364.2 Ų64.246%0.46435%0.351SS..PPolyproline II helixtrans-64.7156.1164.6-64.9-171.4177.7-166.23.8109.2E863 Y881E863-R878 VanDerWaalsContact CB-NH2 3.26Å; E863-R878 PolarHBondContact O-NE 2.77Å; E863-R878 PolarHBondContact O-NH2 2.93Å; E863-R878 IonicContact OE2-CZ 2.6Å; E863-R878 IonicContact OE2-NH1 2.56Å; E863-R878 PolarHBondContact OE2-NH1 3.27Å; E863-R878 IonicContact OE2-NH2 3.56Å; E863-R878 PolarHBondContact OE2-NH2 2.96Å; R878-Y881 PolarHBondContact O-N 3.34Å
879P65.7Low75.4Confident96 Ų9663.9 Ų63.962%0.62335%0.349SS*.THydrogen-bonded Turntrans-47.4145.4170.7-27.336.4000111.2Y881 N909P879-Y881 VanDerWaalsContact C-N 3.32Å; P879-Y881 PolarHBondContact O-N 2.8Å; P879-N909 HydrophobicContact CB-CB 4.36Å; P879-N909 VanDerWaalsContact CB-CG 3.49Å; P879-N909 WeakPolarHBondContact CB-OD1 3.43Å; P879-N909 WeakPolarHBondContact O-CB 3.45Å
880G64.6Low75.1Confident2 Ų264.6 Ų64.62%0.02135%0.35CS..THydrogen-bonded Turntrans82.7-3.6-176.100000116.1I890 N909G880-I890 PolarHBondContact O-N 3.26Å; G880-N909 VanDerWaalsContact CA-CA 3.49Å; G880-N909 PolarHBondContact N-OD1 3.24Å
881Y78.1Confident74.8Confident36 Ų3662.6 Ų62.614%0.14133%0.333CS..EExtended strand (participates in β ladder)trans-129.3147.9177.5-65.1-85.9000112.5H862 C877 R878 P879 V888 N889 P908H862-Y881 HydrophobicContact CB-CD1 4.22Å; H862-Y881 HydrophobicContact CB-CD2 4.14Å; H862-Y881 HydrophobicContact CB-CE1 3.99Å; H862-Y881 HydrophobicContact CB-CE2 3.89Å; H862-Y881 HydrophobicContact CB-CG 4.28Å; H862-Y881 AromaticContact CD2-CE1 3.62Å; H862-Y881 AromaticContact CD2-CZ 3.63Å; H862-Y881 PolarHBondContact CD2-OH 2.94Å; H862-Y881 AromaticContact CE1-CD1 3.91Å; H862-Y881 AromaticContact CE1-CE1 3.43Å; H862-Y881 VanDerWaalsContact CE1-CE1 3.43Å; H862-Y881 WeakPolarHBondContact CE1-CE1 3.06Å; H862-Y881 AromaticContact CG-CD1 3.82Å; H862-Y881 AromaticContact CG-CE1 3.36Å; H862-Y881 AromaticContact CG-CZ 3.5Å; H862-Y881 AromaticContact ND1-CD1 3.42Å; H862-Y881 WeakPolarHBondContact ND1-CD1 3.09Å; H862-Y881 AromaticContact ND1-CE1 3.24Å; H862-Y881 WeakPolarHBondContact ND1-CE1 3.41Å; H862-Y881 AromaticContact ND1-CZ 3.91Å; H862-Y881 AromaticContact NE2-CE1 3.66Å; C877-Y881 VanDerWaalsContact CB-O 3.25Å; C877-Y881 WeakPolarHBondContact CB-O 3.34Å; R878-Y881 PolarHBondContact O-N 3.34Å; P879-Y881 VanDerWaalsContact C-N 3.32Å; P879-Y881 PolarHBondContact O-N 2.8Å; Y881-V888 CarbonylContact C-O 3.34Å; Y881-V888 WeakPolarHBondContact CA-O 3.03Å; Y881-N889 HydrophobicContact CD1-CB 4.22Å; Y881-N889 HydrophobicContact CE1-CB 4.09Å; Y881-P908 HydrophobicContact CE2-CB 3.88Å; Y881-P908 WeakPolarHBondContact OH-CB 3.41Å; Y881-P908 WeakPolarHBondContact OH-CG 3.35Å
882T76.9Confident75.2Confident71 Ų7163 Ų6344%0.43633%0.327SS..EExtended strand (participates in β ladder)trans-145.8-174.5179.8-167.20000109.7C886 E887 V888 I890T882-C886 CarbonylContact O-C 3.6Å; T882-C886 VanDerWaalsContact O-CA 3.31Å; T882-C886 WeakPolarHBondContact O-CA 3.26Å; T882-E887 PolarHBondContact O-N 3.45Å; T882-V888 HydrophobicContact CG2-CB 3.78Å; T882-V888 HydrophobicContact CG2-CG1 3.78Å; T882-V888 PolarHBondContact N-O 3.18Å; T882-V888 WeakPolarHBondContact O-CB 3.41Å; T882-V888 PolarHBondContact O-N 2.03Å; T882-V888 VanDerWaalsContact O-O 3.11Å; T882-I890 HydrophobicContact CG2-CG1 3.72Å
883G71.3Confident74.9Confident31 Ų3163.2 Ų63.232%0.3233%0.326SS..SBendtrans92.1178.3-169.800000112.8E887G883-E887 VanDerWaalsContact C-OE2 3.26Å; G883-E887 WeakPolarHBondContact CA-OE1 3.03Å; G883-E887 WeakPolarHBondContact CA-OE2 3.33Å
884L76.1Confident74.4Confident149 Ų14967.6 Ų67.678%0.7835%0.35SS*.SBendtrans-81.5-23.3-171.4-65.2173.5000113.1E887L884-E887 PolarHBondContact N-OE1 3.21Å; L884-E887 VanDerWaalsContact N-OE1 3.1Å; L884-E887 PolarHBondContact N-OE2 2.03Å
885R80.7Confident74Confident111 Ų11165.5 Ų65.542%0.41935%0.352SS..SBendtrans-118.710.4177.2-71.3178.3176.4-97.20112.8P859 L861 F873 E887P859-R885 WeakPolarHBondContact O-CG 3.24Å; P859-R885 PolarHBondContact O-NH1 2.03Å; L861-R885 PolarHBondContact N-O 3.35Å; F873-R885 HydrophobicContact CE2-CG 3.87Å; F873-R885 HydrophobicContact CZ-CG 3.76Å; R885-E887 VanDerWaalsContact CA-OE2 3.3Å; R885-E887 WeakPolarHBondContact CA-OE2 3.07Å; R885-E887 HydrophobicContact CB-CB 4.49Å; R885-E887 PolarHBondContact N-OE2 2.87Å; R885-E887 PolarHBondContact O-N 2.81Å
886C78.3Confident73.1Confident1 Ų169.8 Ų69.81%0.00738%0.382CS..SBendtrans62.729.2-170.5-45.70000113.2H862 C875 C877 T882H862-C886 PolarHBondContact ND1-O 3.14Å; C875-C886 VanDerWaalsContact CB-SG 3.55Å; C877-C886 WeakPolarHBondContact CA-SG 3.42Å; C877-C886 HydrophobicContact CB-CB 3.76Å; C877-C886 WeakPolarHBondContact CB-SG 3.47Å; C877-C886 PolarHBondContact N-SG 2.93Å; C877-C886 WeakPolarHBondContact SG-CA 3.14Å; C877-C886 WeakPolarHBondContact SG-CB 3.29Å; C877-C886 CovalentContact SG-SG 2.04Å; C877-C886 PolarHBondContact SG-SG 2.04Å; T882-C886 CarbonylContact O-C 3.6Å; T882-C886 VanDerWaalsContact O-CA 3.31Å; T882-C886 WeakPolarHBondContact O-CA 3.26Å
887E76.3Confident72.9Confident85 Ų8566.7 Ų66.740%0.39737%0.368SS..  trans-78.6-23.1-17975-74.4-170.700113.3L861 T882 G883 L884 R885L861-E887 HydrophobicContact CD1-CB 3.94Å; T882-E887 PolarHBondContact O-N 3.45Å; G883-E887 VanDerWaalsContact C-OE2 3.26Å; G883-E887 WeakPolarHBondContact CA-OE1 3.03Å; G883-E887 WeakPolarHBondContact CA-OE2 3.33Å; L884-E887 PolarHBondContact N-OE1 3.21Å; L884-E887 VanDerWaalsContact N-OE1 3.1Å; L884-E887 PolarHBondContact N-OE2 2.03Å; R885-E887 VanDerWaalsContact CA-OE2 3.3Å; R885-E887 WeakPolarHBondContact CA-OE2 3.07Å; R885-E887 HydrophobicContact CB-CB 4.49Å; R885-E887 PolarHBondContact N-OE2 2.87Å; R885-E887 PolarHBondContact O-N 2.81Å
888V73.8Confident72.8Confident70 Ų7066.1 Ų66.142%0.42436%0.364SS..EExtended strand (participates in β ladder)trans-98.4111.6-178-174.50000108.7Y881 T882Y881-V888 CarbonylContact C-O 3.34Å; Y881-V888 WeakPolarHBondContact CA-O 3.03Å; T882-V888 HydrophobicContact CG2-CB 3.78Å; T882-V888 HydrophobicContact CG2-CG1 3.78Å; T882-V888 PolarHBondContact N-O 3.18Å; T882-V888 WeakPolarHBondContact O-CB 3.41Å; T882-V888 PolarHBondContact O-N 2.03Å; T882-V888 VanDerWaalsContact O-O 3.11Å
889N68.9Low72.8Confident44 Ų4465 Ų6524%0.23536%0.364CS..EExtended strand (participates in β ladder)trans-64.7138.1165.2176.8-77.9000109.6Y881 N891 D906 G907Y881-N889 HydrophobicContact CD1-CB 4.22Å; Y881-N889 HydrophobicContact CE1-CB 4.09Å; N889-N891 PolarHBondContact O-N 2.92Å; N889-D906 PolarHBondContact OD1-OD2 2.86Å; N889-D906 VanDerWaalsContact OD1-OD2 3.12Å; N889-G907 PolarHBondContact ND2-O 2.59Å
890I72Confident72.9Confident71 Ų7165.2 Ų65.236%0.36436%0.36SS..  trans-79.4107.6178.6-64.2174.4000108G880 T882 E892G880-I890 PolarHBondContact O-N 3.26Å; T882-I890 HydrophobicContact CG2-CG1 3.72Å; I890-E892 PolarHBondContact O-N 3.43Å
891N66.8Low73.1Confident67 Ų6768.6 Ų68.636%0.35840%0.395SS..  trans-69.397.3-176.1-169.9-71.5000112.6N889 C893 I894 D906N889-N891 PolarHBondContact O-N 2.92Å; N891-C893 PolarHBondContact O-N 3.03Å; N891-C893 WeakPolarHBondContact OD1-CB 3.35Å; N891-C893 PolarHBondContact OD1-N 2.99Å; N891-I894 HydrophobicContact CB-CD1 3.91Å; N891-I894 HydrophobicContact CB-CG1 4.11Å; N891-I894 PolarHBondContact O-N 2.95Å; N891-I894 WeakPolarHBondContact OD1-CG1 3.32Å; N891-I894 PolarHBondContact OD1-N 3.14Å; N891-I894 VanDerWaalsContact OD1-N 3.13Å; N891-D906 WeakPolarHBondContact CA-OD1 3.43Å; N891-D906 VanDerWaalsContact CA-OD2 3.25Å; N891-D906 WeakPolarHBondContact CA-OD2 3.15Å; N891-D906 VanDerWaalsContact CB-OD2 3.32Å; N891-D906 WeakPolarHBondContact CB-OD2 3.38Å; N891-D906 PolarHBondContact ND2-OD2 2.91Å
892E75.6Confident72.9Confident37 Ų3767.5 Ų67.517%0.17339%0.394CS..G310 helixtrans-75.8-17.1-176.2-75.8117.7-16500112.1I890 I894 S895 D906 N909 Q910 Y911I890-E892 PolarHBondContact O-N 3.43Å; E892-I894 VanDerWaalsContact C-N 3.28Å; E892-I894 PolarHBondContact O-N 3.21Å; E892-S895 PolarHBondContact O-OG 3.2Å; E892-D906 PolarHBondContact N-OD1 2.03Å; E892-N909 VanDerWaalsContact OE2-C 3.25Å; E892-N909 WeakPolarHBondContact OE2-CA 3.48Å; E892-Q910 PolarHBondContact OE2-N 3.03Å; E892-Y911 HydrophobicContact CB-CD1 3.91Å
893C71Confident73Confident21 Ų2172.4 Ų72.414%0.14241%0.405CS..G310 helixtrans-68.4-16.5172.4-69.30000115.1N891 S895 S896 C904 I905N891-C893 PolarHBondContact O-N 3.03Å; N891-C893 WeakPolarHBondContact OD1-CB 3.35Å; N891-C893 PolarHBondContact OD1-N 2.99Å; C893-S895 PolarHBondContact O-N 3.07Å; C893-S895 VanDerWaalsContact O-N 3.13Å; C893-S896 PolarHBondContact O-N 2.67Å; C893-C904 WeakPolarHBondContact CA-SG 3.49Å; C893-C904 HydrophobicContact CB-CB 3.63Å; C893-C904 WeakPolarHBondContact CB-SG 3.1Å; C893-C904 WeakPolarHBondContact SG-CB 3.47Å; C893-C904 CovalentContact SG-SG 2.03Å; C893-C904 PolarHBondContact SG-SG 3.47Å; C893-I905 VanDerWaalsContact SG-C 3.53Å
894I73.9Confident73.3Confident139 Ų13972.6 Ų72.671%0.71340%0.401SS*.G310 helixtrans-58.1-26.8176.1-71.2170.6000112.1N891 E892 S896N891-I894 HydrophobicContact CB-CD1 3.91Å; N891-I894 HydrophobicContact CB-CG1 4.11Å; N891-I894 PolarHBondContact O-N 2.95Å; N891-I894 WeakPolarHBondContact OD1-CG1 3.32Å; N891-I894 PolarHBondContact OD1-N 3.14Å; N891-I894 VanDerWaalsContact OD1-N 3.13Å; E892-I894 VanDerWaalsContact C-N 3.28Å; E892-I894 PolarHBondContact O-N 3.21Å; I894-S896 PolarHBondContact O-N 2.87Å
895S68.6Low73.4Confident90 Ų9068.8 Ų68.863%0.62938%0.381SS*.G310 helixtrans-75.5-117763.60000114.6E892 C893E892-S895 PolarHBondContact O-OG 3.2Å; C893-S895 PolarHBondContact O-N 3.07Å; C893-S895 VanDerWaalsContact O-N 3.13Å
896S65.6Low72.7Confident102 Ų10266.1 Ų66.171%0.71338%0.375SS*.  trans48.954.4-173.9-60.80000113.8C893 I894 C898C893-S896 PolarHBondContact O-N 2.67Å; I894-S896 PolarHBondContact O-N 2.87Å; S896-C898 PolarHBondContact O-N 3.49Å
897P74.9Confident72Confident20 Ų2066.7 Ų66.713%0.1338%0.381CS..  trans-77.8-19.5-170.532.5-36.7000114.4Y911P897-Y911 HydrophobicContact CB-CD2 4.03Å; P897-Y911 HydrophobicContact CB-CE1 4.16Å; P897-Y911 HydrophobicContact CB-CE2 3.38Å; P897-Y911 VanDerWaalsContact CB-CZ 3.44Å; P897-Y911 HydrophobicContact CG-CD1 4.17Å; P897-Y911 HydrophobicContact CG-CD2 3.41Å; P897-Y911 VanDerWaalsContact CG-CD2 3.41Å; P897-Y911 HydrophobicContact CG-CE1 4.1Å; P897-Y911 HydrophobicContact CG-CE2 3.33Å; P897-Y911 HydrophobicContact CG-CG 3.83Å
898C76.4Confident71.2Confident22 Ų2266.1 Ų66.115%0.14938%0.384CS..  trans-81.8135-178.8-50.40000112.1S896 G902 C904 C913S896-C898 PolarHBondContact O-N 3.49Å; C898-G902 WeakPolarHBondContact CB-O 3.3Å; C898-C904 HydrophobicContact CB-CB 4.42Å; C898-C904 WeakPolarHBondContact SG-CA 3.45Å; C898-C904 WeakPolarHBondContact SG-CB 3.48Å; C898-C913 WeakPolarHBondContact CA-SG 3.4Å; C898-C913 HydrophobicContact CB-CB 3.74Å; C898-C913 WeakPolarHBondContact CB-SG 3.5Å; C898-C913 WeakPolarHBondContact SG-CA 3.35Å; C898-C913 WeakPolarHBondContact SG-CB 3.2Å; C898-C913 CovalentContact SG-SG 2.03Å; C898-C913 PolarHBondContact SG-SG 2.74Å
899Q73.5Confident70.5Confident100 Ų10067.1 Ų67.147%0.46739%0.387SS..  trans-100.3174.1-177.4-55.4-178.134.400110.8G901 G902 H923Q899-G901 PolarHBondContact O-N 3.09Å; Q899-G902 PolarHBondContact O-N 3.19Å; Q899-H923 WeakPolarHBondContact CB-O 2.93Å; Q899-H923 HydrophobicContact CG-CB 4.44Å; Q899-H923 PolarHBondContact N-O 3.19Å
900N67.1Low70.3Confident101 Ų10171.2 Ų71.254%0.5441%0.405SS..THydrogen-bonded Turntrans52.427.9172.5-59.9-38.4000116.3G902 L919 C924N900-G902 VanDerWaalsContact C-N 3.34Å; N900-L919 HydrophobicContact CB-CD1 3.99Å; N900-C924 PolarHBondContact ND2-O 3.26Å
901G69.8Low70.3Confident73 Ų7371 Ų7175%0.75340%0.4SS*.THydrogen-bonded Turntrans81.78.3-179.300000114.9Q899Q899-G901 PolarHBondContact O-N 3.09Å
902G72.8Confident70.7Confident13 Ų1373.8 Ų73.813%0.13441%0.411CS..  trans-58.6135.4175.400000113.2C898 Q899 N900 C904 W914C898-G902 WeakPolarHBondContact CB-O 3.3Å; Q899-G902 PolarHBondContact O-N 3.19Å; N900-G902 VanDerWaalsContact C-N 3.34Å; G902-C904 PolarHBondContact O-N 3.33Å; G902-W914 CarbonylContact C-O 3.57Å; G902-W914 WeakPolarHBondContact CA-O 3.3Å
903R80.3Confident70.7Confident174 Ų17472.2 Ų72.266%0.65740%0.404SS*.EExtended strand (participates in β ladder)trans-81.3107.5179-179.9177.9179.4176.4-0.8108.8I905 W914R903-I905 PolarHBondContact O-N 3.46Å; R903-W914 HydrophobicContact CB-CB 4.43Å; R903-W914 PolarHBondContact N-O 2.85Å; R903-W914 PolarHBondContact O-N 2.91Å
904C77.4Confident70.8Confident35 Ų3578.4 Ų78.424%0.23642%0.424CS..EExtended strand (participates in β ladder)trans-64.9124.8172.3-162.10000110.4C893 C898 G902C893-C904 WeakPolarHBondContact CA-SG 3.49Å; C893-C904 HydrophobicContact CB-CB 3.63Å; C893-C904 WeakPolarHBondContact CB-SG 3.1Å; C893-C904 WeakPolarHBondContact SG-CB 3.47Å; C893-C904 CovalentContact SG-SG 2.03Å; C893-C904 PolarHBondContact SG-SG 3.47Å; C898-C904 HydrophobicContact CB-CB 4.42Å; C898-C904 WeakPolarHBondContact SG-CA 3.45Å; C898-C904 WeakPolarHBondContact SG-CB 3.48Å; G902-C904 PolarHBondContact O-N 3.33Å
905I77.4Confident70.8Confident69 Ų6972.7 Ų72.735%0.35440%0.397SS..EExtended strand (participates in β ladder)trans-110.3128.7171-54-179.8000107.4C893 R903 H912 W914C893-I905 VanDerWaalsContact SG-C 3.53Å; R903-I905 PolarHBondContact O-N 3.46Å; I905-H912 PolarHBondContact N-O 2.81Å; I905-H912 PolarHBondContact O-N 3.44Å; I905-W914 HydrophobicContact CD1-CB 3.84Å; I905-W914 HydrophobicContact CD1-CD2 4.42Å; I905-W914 HydrophobicContact CD1-CE3 3.9Å; I905-W914 HydrophobicContact CD1-CG 4.48Å; I905-W914 HydrophobicContact CG1-CB 4.24Å
906D65.6Low70.7Confident55 Ų5570.9 Ų70.929%0.29438%0.383SS..  trans-76.8148.5-179.1-153.229.8000111.3N889 N891 E892N889-D906 PolarHBondContact OD1-OD2 2.86Å; N889-D906 VanDerWaalsContact OD1-OD2 3.12Å; N891-D906 WeakPolarHBondContact CA-OD1 3.43Å; N891-D906 VanDerWaalsContact CA-OD2 3.25Å; N891-D906 WeakPolarHBondContact CA-OD2 3.15Å; N891-D906 VanDerWaalsContact CB-OD2 3.32Å; N891-D906 WeakPolarHBondContact CB-OD2 3.38Å; N891-D906 PolarHBondContact ND2-OD2 2.91Å; E892-D906 PolarHBondContact N-OD1 2.03Å
907G65.3Low70.7Confident13 Ų1371.2 Ų71.213%0.13438%0.377CS..  trans-156175.8-176.600000113.5N889 N909 Q910N889-G907 PolarHBondContact ND2-O 2.59Å; G907-N909 PolarHBondContact O-N 3.34Å; G907-Q910 CarbonylContact C-O 3.28Å; G907-Q910 WeakPolarHBondContact CA-O 3.46Å; G907-Q910 PolarHBondContact N-O 3.33Å
908P58.8Low70Confident73 Ų7370.7 Ų70.747%0.47438%0.375SS..THydrogen-bonded Turntrans-69.5101-178.1-22.636.5000112.4Y881 Q910Y881-P908 HydrophobicContact CE2-CB 3.88Å; Y881-P908 WeakPolarHBondContact OH-CB 3.41Å; Y881-P908 WeakPolarHBondContact OH-CG 3.35Å; P908-Q910 PolarHBondContact O-N 3.29Å
909N58.9Low69.7Low91 Ų9170.7 Ų70.749%0.48737%0.373SS..THydrogen-bonded Turntrans61.421.1-179.9-164.966.5000114P879 G880 E892 G907P879-N909 HydrophobicContact CB-CB 4.36Å; P879-N909 VanDerWaalsContact CB-CG 3.49Å; P879-N909 WeakPolarHBondContact CB-OD1 3.43Å; P879-N909 WeakPolarHBondContact O-CB 3.45Å; G880-N909 VanDerWaalsContact CA-CA 3.49Å; G880-N909 PolarHBondContact N-OD1 3.24Å; E892-N909 VanDerWaalsContact OE2-C 3.25Å; E892-N909 WeakPolarHBondContact OE2-CA 3.48Å; G907-N909 PolarHBondContact O-N 3.34Å
910Q63.8Low69.3Low130 Ų13070.3 Ų70.361%0.60737%0.374SS*.  trans-159.8139-178.367.1-176.826.700108.8E892 G907 P908E892-Q910 PolarHBondContact OE2-N 3.03Å; G907-Q910 CarbonylContact C-O 3.28Å; G907-Q910 WeakPolarHBondContact CA-O 3.46Å; G907-Q910 PolarHBondContact N-O 3.33Å; P908-Q910 PolarHBondContact O-N 3.29Å
911Y72Confident69Low65 Ų6567.3 Ų67.326%0.25537%0.366SS..  trans-98.4146.5165.758.8-84.3000109.6E892 P897 H923E892-Y911 HydrophobicContact CB-CD1 3.91Å; P897-Y911 HydrophobicContact CB-CD2 4.03Å; P897-Y911 HydrophobicContact CB-CE1 4.16Å; P897-Y911 HydrophobicContact CB-CE2 3.38Å; P897-Y911 VanDerWaalsContact CB-CZ 3.44Å; P897-Y911 HydrophobicContact CG-CD1 4.17Å; P897-Y911 HydrophobicContact CG-CD2 3.41Å; P897-Y911 VanDerWaalsContact CG-CD2 3.41Å; P897-Y911 HydrophobicContact CG-CE1 4.1Å; P897-Y911 HydrophobicContact CG-CE2 3.33Å; P897-Y911 HydrophobicContact CG-CG 3.83Å; Y911-H923 AromaticContact CE2-CE1 3.85Å; Y911-H923 AromaticContact CE2-ND1 3.58Å; Y911-H923 AromaticContact CZ-CE1 3.75Å; Y911-H923 AromaticContact CZ-ND1 3.94Å; Y911-H923 PolarHBondContact OH-CE1 2.95Å; Y911-H923 PolarHBondContact OH-ND1 2.83Å
912H75.6Confident69Low126 Ų12670.1 Ų70.158%0.58336%0.363SS*.EExtended strand (participates in β ladder)trans-114.1120.6170.9-173.970.6000109.3I905 W914I905-H912 PolarHBondContact N-O 2.81Å; I905-H912 PolarHBondContact O-N 3.44Å; H912-W914 PolarHBondContact O-N 3.24Å
913C76.5Confident69.2Low5 Ų572.1 Ų72.13%0.03437%0.369CS..EExtended strand (participates in β ladder)trans-81.6106.3173-64.40000109.2C898 C915 C924C898-C913 WeakPolarHBondContact CA-SG 3.4Å; C898-C913 HydrophobicContact CB-CB 3.74Å; C898-C913 WeakPolarHBondContact CB-SG 3.5Å; C898-C913 WeakPolarHBondContact SG-CA 3.35Å; C898-C913 WeakPolarHBondContact SG-CB 3.2Å; C898-C913 CovalentContact SG-SG 2.03Å; C898-C913 PolarHBondContact SG-SG 2.74Å; C913-C915 PolarHBondContact O-N 3.08Å; C913-C915 PolarHBondContact O-SG 2.97Å; C913-C924 WeakPolarHBondContact CB-SG 3.44Å
914W72.8Confident68.7Low150 Ų15063.8 Ų63.857%0.56834%0.338SS*.EExtended strand (participates in β ladder)trans-72.6103166.8-170.20.4000107.9G902 R903 I905 H912G902-W914 CarbonylContact C-O 3.57Å; G902-W914 WeakPolarHBondContact CA-O 3.3Å; R903-W914 HydrophobicContact CB-CB 4.43Å; R903-W914 PolarHBondContact N-O 2.85Å; R903-W914 PolarHBondContact O-N 2.91Å; I905-W914 HydrophobicContact CD1-CB 3.84Å; I905-W914 HydrophobicContact CD1-CD2 4.42Å; I905-W914 HydrophobicContact CD1-CE3 3.9Å; I905-W914 HydrophobicContact CD1-CG 4.48Å; I905-W914 HydrophobicContact CG1-CB 4.24Å; H912-W914 PolarHBondContact O-N 3.24Å
915C73Confident68.4Low20 Ų2066 Ų6614%0.13535%0.345CS..PPolyproline II helixtrans-69.9141.8177.8-53.90000110.3C913 L919 C924C913-C915 PolarHBondContact O-N 3.08Å; C913-C915 PolarHBondContact O-SG 2.97Å; C915-L919 HydrophobicContact CB-CB 3.94Å; C915-L919 WeakPolarHBondContact CB-O 3.03Å; C915-C924 WeakPolarHBondContact CA-SG 3.4Å; C915-C924 HydrophobicContact CB-CB 3.74Å; C915-C924 WeakPolarHBondContact CB-SG 3.12Å; C915-C924 PolarHBondContact N-SG 2.04Å; C915-C924 VanDerWaalsContact N-SG 3.42Å; C915-C924 WeakPolarHBondContact SG-CA 3.01Å; C915-C924 WeakPolarHBondContact SG-CB 3.34Å; C915-C924 CovalentContact SG-SG 2.04Å; C915-C924 PolarHBondContact SG-SG 3.44Å
916P67.1Low68Low52 Ų5265.3 Ų65.334%0.33835%0.346SS..PPolyproline II helixtrans-57.8150.6163.1-12.529.6000108L919P916-L919 HydrophobicContact CB-CD1 4.35Å; P916-L919 HydrophobicContact CG-CD1 4.07Å; P916-L919 WeakPolarHBondContact O-CB 3.11Å; P916-L919 PolarHBondContact O-N 3.16Å; P916-L919 VanDerWaalsContact O-N 3.14Å
917D65.4Low67.7Low109 Ų10965.4 Ų65.458%0.58335%0.346SS*.THydrogen-bonded Turntrans-52.4143.8-176.6-53.5-46.7000111.4L919 N957D917-L919 VanDerWaalsContact C-N 3.32Å; D917-L919 PolarHBondContact O-N 3.44Å; D917-N957 HydrophobicContact CB-CB 3.93Å; D917-N957 VanDerWaalsContact CB-ND2 3.26Å; D917-N957 WeakPolarHBondContact CB-ND2 3.18Å; D917-N957 WeakPolarHBondContact CB-OD1 3.41Å; D917-N957 WeakPolarHBondContact O-CB 3.04Å
918G61Low67.6Low9 Ų966.7 Ų66.79%0.09335%0.351CS..THydrogen-bonded Turntrans76.94.9-17400000116.6N927 V928 E930G918-N927 PolarHBondContact O-OD1 2.79Å; G918-V928 PolarHBondContact O-N 3.08Å; G918-E930 WeakPolarHBondContact CA-OE1 3.01Å
919L70Confident67.6Low21 Ų2165.3 Ų65.311%0.1134%0.34CS..EExtended strand (participates in β ladder)trans-116.1140.9171.1-69.2158.2000111N900 C915 P916 D917 S926 I956N900-L919 HydrophobicContact CB-CD1 3.99Å; C915-L919 HydrophobicContact CB-CB 3.94Å; C915-L919 WeakPolarHBondContact CB-O 3.03Å; P916-L919 HydrophobicContact CB-CD1 4.35Å; P916-L919 HydrophobicContact CG-CD1 4.07Å; P916-L919 WeakPolarHBondContact O-CB 3.11Å; P916-L919 PolarHBondContact O-N 3.16Å; P916-L919 VanDerWaalsContact O-N 3.14Å; D917-L919 VanDerWaalsContact C-N 3.32Å; D917-L919 PolarHBondContact O-N 3.44Å; L919-S926 CarbonylContact C-O 3.55Å; L919-S926 WeakPolarHBondContact CA-O 3.17Å; L919-S926 WeakPolarHBondContact CD2-O 3Å; L919-I956 HydrophobicContact CD1-CG2 4.39Å; L919-I956 HydrophobicContact CG-CG2 4.38Å
920I65.9Low67.7Low93 Ų9362.3 Ų62.348%0.47732%0.323SS..EExtended strand (participates in β ladder)trans-136.8175.9177.950.4167.7000111.2E925 S926 V928I920-E925 PolarHBondContact O-N 3.35Å; I920-S926 PolarHBondContact N-O 2.67Å; I920-S926 WeakPolarHBondContact O-CA 3.45Å; I920-S926 WeakPolarHBondContact O-CB 3.48Å; I920-S926 PolarHBondContact O-N 3.24Å; I920-V928 HydrophobicContact CB-CG2 4.09Å; I920-V928 HydrophobicContact CD1-CG2 4.09Å; I920-V928 HydrophobicContact CG1-CG2 3.72Å; I920-V928 HydrophobicContact CG2-CG2 3.46Å; I920-V928 VanDerWaalsContact CG2-CG2 3.46Å
921G60.9Low67.4Low37 Ų3757.2 Ų57.238%0.38130%0.301SS..SBendtrans105.1164-173.300000111.4H923 C924 E925G921-H923 PolarHBondContact O-N 3.28Å; G921-C924 PolarHBondContact O-N 2.04Å; G921-E925 WeakPolarHBondContact CA-OE1 3.41Å; G921-E925 WeakPolarHBondContact CA-OE2 3.4Å
922L68.8Low66.5Low132 Ų13261.1 Ų61.169%0.69132%0.324SS*.THydrogen-bonded Turntrans-69.9-16.3-171.6-120.4140.4000112.6E925L922-E925 PolarHBondContact N-OE1 3Å; L922-E925 PolarHBondContact N-OE2 3.2Å; L922-E925 VanDerWaalsContact N-OE2 3.15Å
923H76.5Confident65.5Low55 Ų5559.5 Ų59.526%0.25533%0.326SS..THydrogen-bonded Turntrans-131.215.8-178.6-50.6-32000112Q899 Y911 G921 E925Q899-H923 WeakPolarHBondContact CB-O 2.93Å; Q899-H923 HydrophobicContact CG-CB 4.44Å; Q899-H923 PolarHBondContact N-O 3.19Å; Y911-H923 AromaticContact CE2-CE1 3.85Å; Y911-H923 AromaticContact CE2-ND1 3.58Å; Y911-H923 AromaticContact CZ-CE1 3.75Å; Y911-H923 AromaticContact CZ-ND1 3.94Å; Y911-H923 PolarHBondContact OH-CE1 2.95Å; Y911-H923 PolarHBondContact OH-ND1 2.83Å; G921-H923 PolarHBondContact O-N 3.28Å; H923-E925 VanDerWaalsContact C-OE2 3.22Å; H923-E925 VanDerWaalsContact CA-OE2 3.25Å; H923-E925 WeakPolarHBondContact CA-OE2 3.4Å; H923-E925 WeakPolarHBondContact CB-OE2 3.21Å; H923-E925 PolarHBondContact N-OE2 3.37Å; H923-E925 PolarHBondContact O-N 3.38Å
924C70Confident64.3Low0 Ų063.1 Ų63.10%036%0.357CS..SBendtrans59.332.8-173.5-470000114N900 C913 C915 G921N900-C924 PolarHBondContact ND2-O 3.26Å; C913-C924 WeakPolarHBondContact CB-SG 3.44Å; C915-C924 WeakPolarHBondContact CA-SG 3.4Å; C915-C924 HydrophobicContact CB-CB 3.74Å; C915-C924 WeakPolarHBondContact CB-SG 3.12Å; C915-C924 PolarHBondContact N-SG 2.04Å; C915-C924 VanDerWaalsContact N-SG 3.42Å; C915-C924 WeakPolarHBondContact SG-CA 3.01Å; C915-C924 WeakPolarHBondContact SG-CB 3.34Å; C915-C924 CovalentContact SG-SG 2.04Å; C915-C924 PolarHBondContact SG-SG 3.44Å; G921-C924 PolarHBondContact O-N 2.04Å
925E72.1Confident63.6Low82 Ų8257 Ų5738%0.38334%0.336SS..  trans-81.8-16.5-175.471.3-80.2-169.300114.2I920 G921 L922 H923I920-E925 PolarHBondContact O-N 3.35Å; G921-E925 WeakPolarHBondContact CA-OE1 3.41Å; G921-E925 WeakPolarHBondContact CA-OE2 3.4Å; L922-E925 PolarHBondContact N-OE1 3Å; L922-E925 PolarHBondContact N-OE2 3.2Å; L922-E925 VanDerWaalsContact N-OE2 3.15Å; H923-E925 VanDerWaalsContact C-OE2 3.22Å; H923-E925 VanDerWaalsContact CA-OE2 3.25Å; H923-E925 WeakPolarHBondContact CA-OE2 3.4Å; H923-E925 WeakPolarHBondContact CB-OE2 3.21Å; H923-E925 PolarHBondContact N-OE2 3.37Å; H923-E925 PolarHBondContact O-N 3.38Å
926S67.2Low63Low54 Ų5457.7 Ų57.738%0.37834%0.341SS..EExtended strand (participates in β ladder)trans-116.2141.6-176.1-57.30000111.3L919 I920L919-S926 CarbonylContact C-O 3.55Å; L919-S926 WeakPolarHBondContact CA-O 3.17Å; L919-S926 WeakPolarHBondContact CD2-O 3Å; I920-S926 PolarHBondContact N-O 2.67Å; I920-S926 WeakPolarHBondContact O-CA 3.45Å; I920-S926 WeakPolarHBondContact O-CB 3.48Å; I920-S926 PolarHBondContact O-N 3.24Å
927N60Low62.7Low56 Ų5660.2 Ų60.230%0.29935%0.351SS..EExtended strand (participates in β ladder)trans-69.6146.7162.5-148.263.7000108.6G918 D954 I956G918-N927 PolarHBondContact O-OD1 2.79Å; N927-D954 PolarHBondContact ND2-OD1 3.07Å; N927-D954 PolarHBondContact ND2-OD2 2.92Å; N927-I956 WeakPolarHBondContact OD1-CG1 3.01Å
928V62.7Low62.5Low40 Ų4058.7 Ų58.724%0.24234%0.34CS..  trans-63.4154.8155.5-179.90000107.2G918 I920 E930G918-V928 PolarHBondContact O-N 3.08Å; I920-V928 HydrophobicContact CB-CG2 4.09Å; I920-V928 HydrophobicContact CD1-CG2 4.09Å; I920-V928 HydrophobicContact CG1-CG2 3.72Å; I920-V928 HydrophobicContact CG2-CG2 3.46Å; I920-V928 VanDerWaalsContact CG2-CG2 3.46Å; V928-E930 VanDerWaalsContact C-OE2 3.27Å; V928-E930 WeakPolarHBondContact CB-OE2 3.33Å; V928-E930 HydrophobicContact CG1-CG 3.95Å
929D59.8Low62.2Low45 Ų4559.2 Ų59.224%0.24135%0.346CS..  trans-113.178.5170.5-177.6-9.9000105.6C931 M932 R950D929-C931 PolarHBondContact O-N 2.85Å; D929-C931 WeakPolarHBondContact OD1-CB 3.29Å; D929-M932 HydrophobicContact CB-CG 3.94Å; D929-M932 VanDerWaalsContact CG-CG 3.48Å; D929-M932 WeakPolarHBondContact O-CB 3.2Å; D929-M932 PolarHBondContact O-N 3.41Å; D929-M932 WeakPolarHBondContact OD2-CG 3.23Å; D929-R950 VanDerWaalsContact CG-NH1 3.34Å; D929-R950 IonicContact OD1-NH1 3.84Å; D929-R950 PolarHBondContact OD1-NH1 3.2Å; D929-R950 IonicContact OD2-CZ 3.45Å; D929-R950 IonicContact OD2-NH1 3.41Å; D929-R950 PolarHBondContact OD2-NH1 2.86Å; D929-R950 IonicContact OD2-NH2 2.67Å
930E61.4Low61.6Low28 Ų2866.7 Ų66.713%0.13137%0.373CS..G310 helixtrans-58.8-16-175.3-75.786.1155.800112G918 V928 M932 S933 N957 Y959G918-E930 WeakPolarHBondContact CA-OE1 3.01Å; V928-E930 VanDerWaalsContact C-OE2 3.27Å; V928-E930 WeakPolarHBondContact CB-OE2 3.33Å; V928-E930 HydrophobicContact CG1-CG 3.95Å; E930-M932 VanDerWaalsContact C-N 3.34Å; E930-S933 PolarHBondContact O-OG 2.85Å; E930-N957 WeakPolarHBondContact OE1-CA 3.42Å; E930-Y959 HydrophobicContact CB-CD1 3.97Å
931C56.5Low60.6Low22 Ų2267.4 Ų67.415%0.14939%0.385CS..G310 helixtrans-74.3-17173.1-58.90000113.9D929 S933 A934 C952D929-C931 PolarHBondContact O-N 2.85Å; D929-C931 WeakPolarHBondContact OD1-CB 3.29Å; C931-S933 VanDerWaalsContact C-N 3.3Å; C931-S933 PolarHBondContact O-N 2.88Å; C931-A934 PolarHBondContact O-N 3.11Å; C931-C952 HydrophobicContact CB-CB 3.67Å; C931-C952 WeakPolarHBondContact CB-SG 3.21Å; C931-C952 WeakPolarHBondContact SG-CB 3.13Å; C931-C952 CovalentContact SG-SG 2.04Å; C931-C952 PolarHBondContact SG-SG 3.08Å
932M53.7Low59.3Low148 Ų14874.4 Ų74.473%0.72941%0.405SS*.G310 helixtrans-73-16.4-179.6-71.7-132.6-63.500114.5D929 E930 A934D929-M932 HydrophobicContact CB-CG 3.94Å; D929-M932 VanDerWaalsContact CG-CG 3.48Å; D929-M932 WeakPolarHBondContact O-CB 3.2Å; D929-M932 PolarHBondContact O-N 3.41Å; D929-M932 WeakPolarHBondContact OD2-CG 3.23Å; E930-M932 VanDerWaalsContact C-N 3.34Å; M932-A934 VanDerWaalsContact C-N 3.27Å
933S54.2Low57.6Low91 Ų9175.9 Ų75.964%0.63641%0.412SS*.G310 helixtrans-830.1175.258.50000113.7E930 C931E930-S933 PolarHBondContact O-OG 2.85Å; C931-S933 VanDerWaalsContact C-N 3.3Å; C931-S933 PolarHBondContact O-N 2.88Å
934A52.2Low55.4Low82 Ų8282 Ų8268%0.67844%0.438SS*.  trans49.155.3-172.600000113.7C931 M932 C936C931-A934 PolarHBondContact O-N 3.11Å; M932-A934 VanDerWaalsContact C-N 3.27Å; A934-C936 VanDerWaalsContact C-N 3.3Å; A934-C936 PolarHBondContact O-N 3.11Å
935P56.5Low53.6Low20 Ų2088.3 Ų88.313%0.1348%0.478CS..  trans-73.3-13.7-16730.4-37000115.3Y959 R971P935-Y959 HydrophobicContact CB-CD2 4.29Å; P935-Y959 HydrophobicContact CB-CE1 4.3Å; P935-Y959 HydrophobicContact CB-CE2 3.68Å; P935-Y959 HydrophobicContact CG-CD1 4.33Å; P935-Y959 HydrophobicContact CG-CD2 3.65Å; P935-Y959 HydrophobicContact CG-CE1 4.28Å; P935-Y959 HydrophobicContact CG-CE2 3.57Å; P935-Y959 HydrophobicContact CG-CG 4.04Å; P935-R971 WeakPolarHBondContact O-CB 2.93Å; P935-R971 WeakPolarHBondContact O-CD 3.08Å; P935-R971 PolarHBondContact O-NE 3.45Å
936C61.8Low52.2Low36 Ų3690 Ų9024%0.24349%0.493CS..  trans-82.8122.9178.9-460000110.6A934 C961 R971A934-C936 VanDerWaalsContact C-N 3.3Å; A934-C936 PolarHBondContact O-N 3.11Å; C936-C961 VanDerWaalsContact CA-SG 3.57Å; C936-C961 HydrophobicContact CB-CB 3.83Å; C936-C961 WeakPolarHBondContact CB-SG 3.03Å; C936-C961 WeakPolarHBondContact SG-CB 3.28Å; C936-C961 CovalentContact SG-SG 2.03Å; C936-C961 PolarHBondContact SG-SG 3.47Å; C936-R971 CarbonylContact C-O 3.45Å; C936-R971 WeakPolarHBondContact CA-O 3.12Å
937L61Low51Low105 Ų10596.7 Ų96.755%0.5552%0.516SS..SBendtrans-80.9-62.7-175.7-72168.9000112.5R971 E973L937-R971 PolarHBondContact N-O 3.45Å; L937-E973 HydrophobicContact CD1-CB 3.99Å
938H60.2Low50Low76 Ų76103.3 Ų103.335%0.35255%0.545SS..SBendtrans-110.560.8-179.3-62.1-76.8000111.5E964 W967 C972H938-E964 PolarHBondContact O-N 3.35Å; H938-W967 HydrophobicContact CB-CB 4.2Å; H938-W967 HydrophobicContact CB-CD2 3.62Å; H938-W967 HydrophobicContact CB-CE3 4.2Å; H938-W967 HydrophobicContact CB-CG 3.57Å; H938-W967 AromaticContact CD2-CD2 3.69Å; H938-W967 AromaticContact CD2-CE2 3.7Å; H938-W967 AromaticContact CD2-CE3 3.55Å; H938-W967 AromaticContact CD2-CH2 3.49Å; H938-W967 VanDerWaalsContact CD2-CH2 3.49Å; H938-W967 WeakPolarHBondContact CD2-CH2 3.22Å; H938-W967 AromaticContact CD2-CZ2 3.61Å; H938-W967 AromaticContact CD2-CZ3 3.46Å; H938-W967 VanDerWaalsContact CD2-CZ3 3.46Å; H938-W967 WeakPolarHBondContact CD2-CZ3 3.49Å; H938-W967 AromaticContact CE1-CZ2 3.84Å; H938-W967 AromaticContact CG-CD2 3.67Å; H938-W967 AromaticContact CG-CE2 3.53Å; H938-W967 AromaticContact CG-CZ2 3.79Å; H938-W967 AromaticContact CG-NE1 3.91Å; H938-W967 AromaticContact ND1-CE2 3.93Å; H938-W967 AromaticContact ND1-CZ2 3.92Å; H938-W967 AromaticContact NE2-CH2 3.5Å; H938-W967 WeakPolarHBondContact NE2-CH2 3.35Å; H938-W967 AromaticContact NE2-CZ2 3.68Å; H938-W967 AromaticContact NE2-CZ3 3.89Å; H938-C972 HydrophobicContact CB-CB 4.38Å; H938-C972 PolarHBondContact N-O 2.93Å; H938-C972 WeakPolarHBondContact O-CB 3.32Å
939G55.1Low48.8Very low21 Ų21111.2 Ų111.222%0.21658%0.576CS.*  trans-147.5136.4179.500000112.2F962G939-F962 VanDerWaalsContact CA-O 3.25Å; G939-F962 WeakPolarHBondContact CA-O 3.32Å
940R56.7Low47.9Very low178 Ų178117.1 Ų117.167%0.67260%0.595SS**  trans-100.9128.4-176.5-52.6-161.8-171.1-176.312.1114.2K942 E964R940-K942 PolarHBondContact O-N 2.79Å; R940-E964 HydrophobicContact CG-CG 3.94Å; R940-E964 WeakPolarHBondContact CG-OE1 3.49Å; R940-E964 IonicContact CZ-OE1 3.21Å; R940-E964 IonicContact CZ-OE2 2.97Å; R940-E964 IonicContact NE-OE1 3.58Å; R940-E964 PolarHBondContact NE-OE1 3.08Å; R940-E964 IonicContact NE-OE2 2.7Å; R940-E964 PolarHBondContact NE-OE2 3.07Å; R940-E964 IonicContact NH2-OE1 3.84Å; R940-E964 IonicContact NH2-OE2 2.69Å; R940-E964 PolarHBondContact NH2-OE2 3.23Å
941C44.6Very low47.6Very low107 Ų107121.5 Ų121.572%0.72362%0.618SS**  trans-75.3112.7144.7-79.70000108.9
942K35.2Very low47.2Very low184 Ų184121.3 Ų121.380%0.862%0.617SS**  trans-108.9119.2171.4-151174.4-172.4179.60111.4R940R940-K942 PolarHBondContact O-N 2.79Å
943L32.2Very low47.1Very low163 Ų163121.9 Ų121.985%0.85362%0.615SS**  trans-76.3126.8179.3-158.389000110.1
944F31.1Very low46.9Very low183 Ų183120.9 Ų120.980%0.80360%0.602SS**  trans-154.7132.9153.3-117.8-80.3000112.8
945T31.7Very low47.1Very low134 Ų134118 Ų11882%0.82258%0.581SS**SBendtrans69.6156.3176.3720000118.4
946V43.4Very low47.1Very low116 Ų116122.6 Ų122.670%0.70360%0.603SS**SBendtrans-93.2141.4-162.7-169.80000110.6
947F40.8Very low46.7Very low196 Ų196125.5 Ų125.586%0.8662%0.616SS**SBendtrans87.2102.6176.8-53.1-75.4000117.8
948Q40.4Very low46.3Very low195 Ų195123.3 Ų123.391%0.91161%0.61SS**  trans86.7130.3161.1-66.2-167.5-17.200122.2
949K37.4Very low46.4Very low205 Ų205123.5 Ų123.589%0.89161%0.608SS**  trans78.7129.8158.1-124.4173.6-175.6178.60120.1
950R39.9Very low46.5Very low169 Ų169126 Ų12664%0.63862%0.619SS**  trans-79153.3173.7-58.9-177.5-176.8176.54.4110.8D929D929-R950 VanDerWaalsContact CG-NH1 3.34Å; D929-R950 IonicContact OD1-NH1 3.84Å; D929-R950 PolarHBondContact OD1-NH1 3.2Å; D929-R950 IonicContact OD2-CZ 3.45Å; D929-R950 IonicContact OD2-NH1 3.41Å; D929-R950 PolarHBondContact OD2-NH1 2.86Å; D929-R950 IonicContact OD2-NH2 2.67Å
951I55.1Low46.8Very low121 Ų121118.3 Ų118.362%0.62159%0.593SS**SBendtrans-120.750175.4-44.5179000110.8F962I951-F962 HydrophobicContact CG2-CD2 3.82Å; I951-F962 HydrophobicContact CG2-CE2 3.7Å
952C47.9Very low47.6Very low18 Ų18119.8 Ų119.812%0.12259%0.587CS.*SBendtrans-118.8123.8139.2163.80000103.1C931 D954C931-C952 HydrophobicContact CB-CB 3.67Å; C931-C952 WeakPolarHBondContact CB-SG 3.21Å; C931-C952 WeakPolarHBondContact SG-CB 3.13Å; C931-C952 CovalentContact SG-SG 2.04Å; C931-C952 PolarHBondContact SG-SG 3.08Å; C952-D954 PolarHBondContact O-N 3.4Å; C952-D954 VanDerWaalsContact O-N 3.11Å
953K52.6Low49Very low159 Ų159113.5 Ų113.569%0.69157%0.565SS**  trans-87.488.3-172.4-165-174.3175.3-163.60109.3
954D49.6Very low50.6Low70 Ų70108.8 Ų108.837%0.37454%0.539SS..  trans-51.8139.9169.4-177.442.3000111.7N927 C952N927-D954 PolarHBondContact ND2-OD1 3.07Å; N927-D954 PolarHBondContact ND2-OD2 2.92Å; C952-D954 PolarHBondContact O-N 3.4Å; C952-D954 VanDerWaalsContact O-N 3.11Å
955G55.2Low52.3Low21 Ų21105 Ų10522%0.21653%0.531CS..BIsolated β-bridgetrans-166.4156.4-176.600000109.6N957 S958G955-N957 PolarHBondContact O-N 2.84Å; G955-S958 CarbonylContact C-O 3.6Å; G955-S958 WeakPolarHBondContact CA-O 3.47Å; G955-S958 PolarHBondContact N-O 3.17Å; G955-S958 PolarHBondContact O-N 2.02Å
956I57.2Low53.7Low118 Ų11898.9 Ų98.961%0.60550%0.495SS*.THydrogen-bonded Turntrans-61.5109.7-173.8-57.2164.5000109.2L919 N927 S958L919-I956 HydrophobicContact CD1-CG2 4.39Å; L919-I956 HydrophobicContact CG-CG2 4.38Å; N927-I956 WeakPolarHBondContact OD1-CG1 3.01Å; I956-S958 VanDerWaalsContact C-N 3.31Å; I956-S958 PolarHBondContact O-N 3.48Å
957N54.7Low54.8Low97 Ų9795.3 Ų95.352%0.51947%0.469SS..THydrogen-bonded Turntrans61.926.7-173.6-157.531000115.1D917 E930 G955D917-N957 HydrophobicContact CB-CB 3.93Å; D917-N957 VanDerWaalsContact CB-ND2 3.26Å; D917-N957 WeakPolarHBondContact CB-ND2 3.18Å; D917-N957 WeakPolarHBondContact CB-OD1 3.41Å; D917-N957 WeakPolarHBondContact O-CB 3.04Å; E930-N957 WeakPolarHBondContact OE1-CA 3.42Å; G955-N957 PolarHBondContact O-N 2.84Å
958S52.3Low55.9Low59 Ų5990.7 Ų90.741%0.41345%0.452SS..BIsolated β-bridgetrans-153.2133.4-175.673.20000113.2G955 I956G955-S958 CarbonylContact C-O 3.6Å; G955-S958 WeakPolarHBondContact CA-O 3.47Å; G955-S958 PolarHBondContact N-O 3.17Å; G955-S958 PolarHBondContact O-N 2.02Å; I956-S958 VanDerWaalsContact C-N 3.31Å; I956-S958 PolarHBondContact O-N 3.48Å
959Y61.6Low56.8Low79 Ų7983.1 Ų83.131%0.3143%0.426SS..  trans-117.9163.1165.759-85.4000110.3E930 P935 R971E930-Y959 HydrophobicContact CB-CD1 3.97Å; P935-Y959 HydrophobicContact CB-CD2 4.29Å; P935-Y959 HydrophobicContact CB-CE1 4.3Å; P935-Y959 HydrophobicContact CB-CE2 3.68Å; P935-Y959 HydrophobicContact CG-CD1 4.33Å; P935-Y959 HydrophobicContact CG-CD2 3.65Å; P935-Y959 HydrophobicContact CG-CE1 4.28Å; P935-Y959 HydrophobicContact CG-CE2 3.57Å; P935-Y959 HydrophobicContact CG-CG 4.04Å; Y959-R971 HydrophobicContact CE2-CG 4.22Å; Y959-R971 WeakPolarHBondContact OH-CD 3.4Å; Y959-R971 WeakPolarHBondContact OH-CG 3.29Å
960T57.9Low57.9Low74 Ų7477.3 Ų77.345%0.45441%0.411SS..  trans-133.8120.7175.7-45.80000109.8
961C61.5Low59.1Low17 Ų1773.5 Ų73.512%0.11540%0.397CS..  trans-90.1154.1176.5-640000111.9C936C936-C961 VanDerWaalsContact CA-SG 3.57Å; C936-C961 HydrophobicContact CB-CB 3.83Å; C936-C961 WeakPolarHBondContact CB-SG 3.03Å; C936-C961 WeakPolarHBondContact SG-CB 3.28Å; C936-C961 CovalentContact SG-SG 2.03Å; C936-C961 PolarHBondContact SG-SG 3.47Å
962F62.7Low59.6Low137 Ų13767.8 Ų67.860%0.60137%0.367SS*.  trans-117.2121.8167.1-73.8-86.8000108.4G939 I951G939-F962 VanDerWaalsContact CA-O 3.25Å; G939-F962 WeakPolarHBondContact CA-O 3.32Å; I951-F962 HydrophobicContact CG2-CD2 3.82Å; I951-F962 HydrophobicContact CG2-CE2 3.7Å
963C64.3Low60.4Low52 Ų5269.8 Ų69.835%0.35138%0.375SS..PPolyproline II helixtrans-87.4149.5-170.3-52.70000113.3W967 C972C963-W967 HydrophobicContact CB-CB 4.32Å; C963-W967 VanDerWaalsContact CB-O 3.31Å; C963-W967 WeakPolarHBondContact CB-O 3.48Å; C963-C972 WeakPolarHBondContact CA-SG 3.07Å; C963-C972 HydrophobicContact CB-CB 3.61Å; C963-C972 WeakPolarHBondContact CB-SG 3.05Å; C963-C972 PolarHBondContact N-SG 3.38Å; C963-C972 VanDerWaalsContact N-SG 3.44Å; C963-C972 WeakPolarHBondContact SG-CA 3.28Å; C963-C972 WeakPolarHBondContact SG-CB 3.45Å; C963-C972 CovalentContact SG-SG 2.04Å; C963-C972 PolarHBondContact SG-SG 2.03Å
964E65.7Low61Low65 Ų6565.7 Ų65.730%0.30436%0.363SS..PPolyproline II helixtrans-70.1163.1165.8-66.5-174.4-135.300110.6H938 R940 W967H938-E964 PolarHBondContact O-N 3.35Å; R940-E964 HydrophobicContact CG-CG 3.94Å; R940-E964 WeakPolarHBondContact CG-OE1 3.49Å; R940-E964 IonicContact CZ-OE1 3.21Å; R940-E964 IonicContact CZ-OE2 2.97Å; R940-E964 IonicContact NE-OE1 3.58Å; R940-E964 PolarHBondContact NE-OE1 3.08Å; R940-E964 IonicContact NE-OE2 2.7Å; R940-E964 PolarHBondContact NE-OE2 3.07Å; R940-E964 IonicContact NH2-OE1 3.84Å; R940-E964 IonicContact NH2-OE2 2.69Å; R940-E964 PolarHBondContact NH2-OE2 3.23Å; E964-W967 PolarHBondContact O-N 3.46Å
965T66.8Low61.6Low103 Ų10364.2 Ų64.263%0.63236%0.356SS*.THydrogen-bonded Turntrans-61.5144.8177.952.50000110.7W967 D995T965-W967 VanDerWaalsContact C-N 3.33Å; T965-D995 WeakPolarHBondContact CB-OD1 3.04Å; T965-D995 VanDerWaalsContact CB-OD2 3.29Å; T965-D995 WeakPolarHBondContact CB-OD2 3.49Å; T965-D995 PolarHBondContact OG1-OD2 3.46Å
966G61.6Low62.2Low6 Ų666.5 Ų66.56%0.06236%0.362CS..THydrogen-bonded Turntrans79.22-171.600000115.7N975 I976 D995G966-N975 WeakPolarHBondContact O-CA 3.46Å; G966-N975 PolarHBondContact O-ND2 3.43Å; G966-I976 PolarHBondContact O-N 2.8Å; G966-D995 PolarHBondContact N-OD1 3.34Å; G966-D995 VanDerWaalsContact N-OD1 3.16Å
967W65.6Low62.7Low40 Ų4065 Ų6515%0.15236%0.355CS..EExtended strand (participates in β ladder)trans-128.5142.2-179.9-61.786.9000113.7H938 C963 E964 T965 C972 T974 N975 I994H938-W967 HydrophobicContact CB-CB 4.2Å; H938-W967 HydrophobicContact CB-CD2 3.62Å; H938-W967 HydrophobicContact CB-CE3 4.2Å; H938-W967 HydrophobicContact CB-CG 3.57Å; H938-W967 AromaticContact CD2-CD2 3.69Å; H938-W967 AromaticContact CD2-CE2 3.7Å; H938-W967 AromaticContact CD2-CE3 3.55Å; H938-W967 AromaticContact CD2-CH2 3.49Å; H938-W967 VanDerWaalsContact CD2-CH2 3.49Å; H938-W967 WeakPolarHBondContact CD2-CH2 3.22Å; H938-W967 AromaticContact CD2-CZ2 3.61Å; H938-W967 AromaticContact CD2-CZ3 3.46Å; H938-W967 VanDerWaalsContact CD2-CZ3 3.46Å; H938-W967 WeakPolarHBondContact CD2-CZ3 3.49Å; H938-W967 AromaticContact CE1-CZ2 3.84Å; H938-W967 AromaticContact CG-CD2 3.67Å; H938-W967 AromaticContact CG-CE2 3.53Å; H938-W967 AromaticContact CG-CZ2 3.79Å; H938-W967 AromaticContact CG-NE1 3.91Å; H938-W967 AromaticContact ND1-CE2 3.93Å; H938-W967 AromaticContact ND1-CZ2 3.92Å; H938-W967 AromaticContact NE2-CH2 3.5Å; H938-W967 WeakPolarHBondContact NE2-CH2 3.35Å; H938-W967 AromaticContact NE2-CZ2 3.68Å; H938-W967 AromaticContact NE2-CZ3 3.89Å; C963-W967 HydrophobicContact CB-CB 4.32Å; C963-W967 VanDerWaalsContact CB-O 3.31Å; C963-W967 WeakPolarHBondContact CB-O 3.48Å; E964-W967 PolarHBondContact O-N 3.46Å; T965-W967 VanDerWaalsContact C-N 3.33Å; W967-C972 HydrophobicContact CB-CB 4.43Å; W967-T974 CarbonylContact C-O 3.43Å; W967-T974 WeakPolarHBondContact CA-O 3.27Å; W967-N975 HydrophobicContact CE3-CB 4.16Å; W967-N975 HydrophobicContact CH2-CB 4.15Å; W967-N975 HydrophobicContact CZ3-CB 3.92Å; W967-I994 HydrophobicContact CH2-CD1 4.47Å; W967-I994 HydrophobicContact CH2-CG1 4.48Å; W967-I994 HydrophobicContact CZ2-CD1 3.76Å; W967-I994 HydrophobicContact CZ2-CG1 3.76Å; W967-I994 HydrophobicContact CZ2-CG2 4.01Å
968I64.6Low63.6Low100 Ų10062.9 Ų62.951%0.51334%0.344SS..EExtended strand (participates in β ladder)trans-137.5175.2177.6-162.1163.2000109.6E973 T974 I976I968-E973 PolarHBondContact O-N 3.18Å; I968-T974 HydrophobicContact CG2-CG2 4.11Å; I968-T974 PolarHBondContact N-O 2.9Å; I968-T974 WeakPolarHBondContact O-CB 3.4Å; I968-T974 PolarHBondContact O-N 2.06Å; I968-I976 HydrophobicContact CB-CD1 4.33Å; I968-I976 HydrophobicContact CB-CG1 3.93Å; I968-I976 HydrophobicContact CG2-CG1 3.9Å
969G58.8Low64.5Low35 Ų3560.9 Ų60.936%0.36133%0.33SS..SBendtrans104.2170.4-177.500000113.3R971 C972 E973G969-R971 VanDerWaalsContact C-N 3.28Å; G969-R971 PolarHBondContact O-N 2.82Å; G969-C972 PolarHBondContact O-N 2.04Å; G969-E973 VanDerWaalsContact CA-OE2 3.22Å; G969-E973 WeakPolarHBondContact CA-OE2 3.05Å
970S60.3Low65Low83 Ų8360.3 Ų60.358%0.5834%0.341SS*.THydrogen-bonded Turntrans-67.7-26.8-171.665.80000114E973S970-E973 PolarHBondContact N-OE1 2.85Å; S970-E973 VanDerWaalsContact N-OE1 3.14Å; S970-E973 PolarHBondContact N-OE2 2.97Å; S970-E973 PolarHBondContact OG-OE1 2.77Å
971R65.7Low65.6Low90 Ų9064.5 Ų64.534%0.3436%0.36SS..THydrogen-bonded Turntrans-119.48.7178.2-48.8-156.7-40.4-80-3.9112.9P935 C936 L937 Y959 G969 E973P935-R971 WeakPolarHBondContact O-CB 2.93Å; P935-R971 WeakPolarHBondContact O-CD 3.08Å; P935-R971 PolarHBondContact O-NE 3.45Å; C936-R971 CarbonylContact C-O 3.45Å; C936-R971 WeakPolarHBondContact CA-O 3.12Å; L937-R971 PolarHBondContact N-O 3.45Å; Y959-R971 HydrophobicContact CE2-CG 4.22Å; Y959-R971 WeakPolarHBondContact OH-CD 3.4Å; Y959-R971 WeakPolarHBondContact OH-CG 3.29Å; G969-R971 VanDerWaalsContact C-N 3.28Å; G969-R971 PolarHBondContact O-N 2.82Å; R971-E973 VanDerWaalsContact C-OE2 3.31Å; R971-E973 WeakPolarHBondContact CA-OE2 3.13Å; R971-E973 HydrophobicContact CB-CB 4.48Å; R971-E973 PolarHBondContact N-OE2 3.12Å
972C65.7Low65.8Low0 Ų069.9 Ų69.90%039%0.388CS..SBendtrans60.348.5-170.4-440000111.6H938 C963 W967 G969H938-C972 HydrophobicContact CB-CB 4.38Å; H938-C972 PolarHBondContact N-O 2.93Å; H938-C972 WeakPolarHBondContact O-CB 3.32Å; C963-C972 WeakPolarHBondContact CA-SG 3.07Å; C963-C972 HydrophobicContact CB-CB 3.61Å; C963-C972 WeakPolarHBondContact CB-SG 3.05Å; C963-C972 PolarHBondContact N-SG 3.38Å; C963-C972 VanDerWaalsContact N-SG 3.44Å; C963-C972 WeakPolarHBondContact SG-CA 3.28Å; C963-C972 WeakPolarHBondContact SG-CB 3.45Å; C963-C972 CovalentContact SG-SG 2.04Å; C963-C972 PolarHBondContact SG-SG 2.03Å; W967-C972 HydrophobicContact CB-CB 4.43Å; G969-C972 PolarHBondContact O-N 2.04Å
973E64.2Low66.5Low61 Ų6164.7 Ų64.729%0.28537%0.368SS..  trans-100.3-19.5-173.169.1-83-140.100113.6L937 I968 G969 S970 R971L937-E973 HydrophobicContact CD1-CB 3.99Å; I968-E973 PolarHBondContact O-N 3.18Å; G969-E973 VanDerWaalsContact CA-OE2 3.22Å; G969-E973 WeakPolarHBondContact CA-OE2 3.05Å; S970-E973 PolarHBondContact N-OE1 2.85Å; S970-E973 VanDerWaalsContact N-OE1 3.14Å; S970-E973 PolarHBondContact N-OE2 2.97Å; S970-E973 PolarHBondContact OG-OE1 2.77Å; R971-E973 VanDerWaalsContact C-OE2 3.31Å; R971-E973 WeakPolarHBondContact CA-OE2 3.13Å; R971-E973 HydrophobicContact CB-CB 4.48Å; R971-E973 PolarHBondContact N-OE2 3.12Å
974T64.9Low67.2Low72 Ų7262.9 Ų62.944%0.44236%0.356SS..EExtended strand (participates in β ladder)trans-106.6122.1-175.3-50.60000109.6W967 I968W967-T974 CarbonylContact C-O 3.43Å; W967-T974 WeakPolarHBondContact CA-O 3.27Å; I968-T974 HydrophobicContact CG2-CG2 4.11Å; I968-T974 PolarHBondContact N-O 2.9Å; I968-T974 WeakPolarHBondContact O-CB 3.4Å; I968-T974 PolarHBondContact O-N 2.06Å
975N61.9Low67.8Low40 Ų4064.1 Ų64.121%0.21436%0.364CS..EExtended strand (participates in β ladder)trans-70.3138170.2-175.8-154.6000108.9G966 W967 D977G966-N975 WeakPolarHBondContact O-CA 3.46Å; G966-N975 PolarHBondContact O-ND2 3.43Å; W967-N975 HydrophobicContact CE3-CB 4.16Å; W967-N975 HydrophobicContact CH2-CB 4.15Å; W967-N975 HydrophobicContact CZ3-CB 3.92Å; N975-D977 PolarHBondContact O-N 3.34Å
976I68.3Low68.1Low69 Ų6962.8 Ų62.835%0.35435%0.353SS..  trans-75.3118.2176.9-64.3172.7000107.5G966 I968 D978G966-I976 PolarHBondContact O-N 2.8Å; I968-I976 HydrophobicContact CB-CD1 4.33Å; I968-I976 HydrophobicContact CB-CG1 3.93Å; I968-I976 HydrophobicContact CG2-CG1 3.9Å; I976-D978 PolarHBondContact O-N 3.39Å
977D68.3Low68.5Low87 Ų8765.2 Ų65.247%0.46538%0.377SS..  trans-66.596178.5-179.8-8.9000110.6N975 C979 A980N975-D977 PolarHBondContact O-N 3.34Å; D977-C979 PolarHBondContact O-N 3.32Å; D977-C979 VanDerWaalsContact OD1-CA 3.28Å; D977-C979 WeakPolarHBondContact OD1-CA 3.45Å; D977-C979 VanDerWaalsContact OD1-CB 3.22Å; D977-C979 WeakPolarHBondContact OD1-CB 3.38Å; D977-C979 PolarHBondContact OD1-N 2.9Å; D977-A980 HydrophobicContact CB-CB 4.36Å; D977-A980 WeakPolarHBondContact O-CB 3.41Å; D977-A980 PolarHBondContact O-N 3.48Å; D977-A980 PolarHBondContact OD1-N 3.41Å; D977-A980 VanDerWaalsContact OD1-N 3.08Å
978D74Confident69Low51 Ų5163.8 Ų63.827%0.27338%0.376SS..THydrogen-bonded Turntrans-70.6-10.5179.5-80.5-51.6000112I976 D992 K996 Y997I976-D978 PolarHBondContact O-N 3.39Å; D978-D992 PolarHBondContact N-OD1 3.2Å; D978-K996 WeakPolarHBondContact OD2-CA 3.39Å; D978-K996 PolarHBondContact OD2-N 2.88Å; D978-Y997 HydrophobicContact CB-CD1 4.24Å
979C70.4Confident69.7Low17 Ų1762.7 Ų62.712%0.11538%0.377CS..THydrogen-bonded Turntrans-90.3-13.1176-73.40000114.3D977 L981 N982 C990 V991 D992D977-C979 PolarHBondContact O-N 3.32Å; D977-C979 VanDerWaalsContact OD1-CA 3.28Å; D977-C979 WeakPolarHBondContact OD1-CA 3.45Å; D977-C979 VanDerWaalsContact OD1-CB 3.22Å; D977-C979 WeakPolarHBondContact OD1-CB 3.38Å; D977-C979 PolarHBondContact OD1-N 2.9Å; C979-L981 PolarHBondContact O-N 3.01Å; C979-N982 PolarHBondContact O-N 3.06Å; C979-C990 WeakPolarHBondContact CA-SG 2.99Å; C979-C990 HydrophobicContact CB-CB 3.66Å; C979-C990 WeakPolarHBondContact CB-SG 3.19Å; C979-C990 WeakPolarHBondContact SG-CB 3.32Å; C979-C990 CovalentContact SG-SG 2.03Å; C979-C990 PolarHBondContact SG-SG 3.04Å; C979-V991 PolarHBondContact SG-N 2.87Å; C979-V991 VanDerWaalsContact SG-N 3.44Å; C979-D992 PolarHBondContact SG-N 2.99Å; C979-D992 VanDerWaalsContact SG-N 3.35Å
980A71.1Confident70.7Confident67 Ų6762.9 Ų62.955%0.55437%0.372SS*.THydrogen-bonded Turntrans-57.3-22.2-175.800000114.9D977D977-A980 HydrophobicContact CB-CB 4.36Å; D977-A980 WeakPolarHBondContact O-CB 3.41Å; D977-A980 PolarHBondContact O-N 3.48Å; D977-A980 PolarHBondContact OD1-N 3.41Å; D977-A980 VanDerWaalsContact OD1-N 3.08Å
981L70.6Confident71.5Confident162 Ų16262.1 Ų62.185%0.84836%0.364SS*.THydrogen-bonded Turntrans-92.77176.2-68175.8000114.4C979C979-L981 PolarHBondContact O-N 3.01Å
982N66.4Low71.8Confident131 Ų13160.3 Ų60.370%0.70136%0.361SS*.  trans51.758.9-176.2-57.6-81.6000113.6C979 C984C979-N982 PolarHBondContact O-N 3.06Å; N982-C984 PolarHBondContact O-N 2.8Å
983P77.2Confident71.7Confident27 Ų2763.8 Ų63.818%0.17538%0.379CS..  trans-71.2-11.6-175.530.9-37000114.4Y997 T1009P983-Y997 HydrophobicContact CB-CD1 4.22Å; P983-Y997 HydrophobicContact CB-CD2 4.06Å; P983-Y997 HydrophobicContact CB-CE1 3.83Å; P983-Y997 HydrophobicContact CB-CE2 3.68Å; P983-Y997 HydrophobicContact CB-CG 4.33Å; P983-Y997 HydrophobicContact CG-CD1 3.84Å; P983-Y997 HydrophobicContact CG-CD2 3.61Å; P983-Y997 HydrophobicContact CG-CE1 4Å; P983-Y997 HydrophobicContact CG-CE2 3.79Å; P983-Y997 HydrophobicContact CG-CG 3.66Å; P983-T1009 WeakPolarHBondContact O-CB 3.5Å; P983-T1009 WeakPolarHBondContact O-CG2 3.07Å
984C79.8Confident71.8Confident15 Ų1565.3 Ų65.310%0.10139%0.388CS..  trans-88.6120.7177.6-51.70000111.1N982 G988 C990 C999N982-C984 PolarHBondContact O-N 2.8Å; C984-G988 VanDerWaalsContact CB-O 3.26Å; C984-G988 WeakPolarHBondContact CB-O 3.04Å; C984-C990 HydrophobicContact CB-CB 4.41Å; C984-C990 WeakPolarHBondContact SG-CA 3.31Å; C984-C990 WeakPolarHBondContact SG-CB 3.45Å; C984-C990 VanDerWaalsContact SG-SG 3.61Å; C984-C999 WeakPolarHBondContact CA-SG 3.32Å; C984-C999 HydrophobicContact CB-CB 3.77Å; C984-C999 WeakPolarHBondContact CB-SG 3.09Å; C984-C999 WeakPolarHBondContact SG-CA 3.38Å; C984-C999 WeakPolarHBondContact SG-CB 2.99Å; C984-C999 CovalentContact SG-SG 2.03Å; C984-C999 PolarHBondContact SG-SG 3.23Å
985L77.7Confident71.7Confident91 Ų9166 Ų6648%0.47639%0.389SS..  trans-86.7173.1-178.7-56.2178.3000111.3G987 G988 T1009 C1010 E1011L985-G987 PolarHBondContact O-N 2.77Å; L985-G988 PolarHBondContact O-N 3.12Å; L985-T1009 WeakPolarHBondContact CB-O 3.04Å; L985-T1009 PolarHBondContact N-O 3.18Å; L985-C1010 WeakPolarHBondContact O-CB 3.02Å; L985-E1011 HydrophobicContact CD1-CB 4.11Å
986N72.4Confident72Confident75 Ų7570.2 Ų70.240%0.40141%0.406SS..THydrogen-bonded Turntrans53.129.9173.6-57.7-31.5000115G988 F1005 C1010N986-G988 VanDerWaalsContact C-N 3.34Å; N986-F1005 HydrophobicContact CB-CD1 3.86Å; N986-F1005 HydrophobicContact CB-CD2 4.22Å; N986-F1005 HydrophobicContact CB-CE1 3.86Å; N986-F1005 HydrophobicContact CB-CE2 4.21Å; N986-F1005 HydrophobicContact CB-CG 4.04Å; N986-F1005 HydrophobicContact CB-CZ 4.03Å; N986-C1010 PolarHBondContact ND2-O 3.33Å
987G70.4Confident72.4Confident56 Ų5671.4 Ų71.458%0.57741%0.406SS*.THydrogen-bonded Turntrans77.712179.300000115.2L985 L1002L985-G987 PolarHBondContact O-N 2.77Å; G987-L1002 WeakPolarHBondContact O-CD1 3.19Å
988G76.3Confident72.7Confident11 Ų1168.8 Ų68.811%0.11340%0.397CS..PPolyproline II helixtrans-63.6141.6174.600000112.9C984 L985 N986 F1000C984-G988 VanDerWaalsContact CB-O 3.26Å; C984-G988 WeakPolarHBondContact CB-O 3.04Å; L985-G988 PolarHBondContact O-N 3.12Å; N986-G988 VanDerWaalsContact C-N 3.34Å; G988-F1000 CarbonylContact C-O 3.56Å; G988-F1000 VanDerWaalsContact CA-O 3.25Å; G988-F1000 WeakPolarHBondContact CA-O 3.41Å
989S79.3Confident73Confident77 Ų7767.4 Ų67.454%0.53839%0.391SS..EExtended strand (participates in β ladder)trans-81.3122.4179.2-65.70000110.8F1000S989-F1000 PolarHBondContact N-O 3.22Å; S989-F1000 PolarHBondContact O-N 3.32Å
990C80.6Confident73.3Confident38 Ų3872.8 Ų72.826%0.25741%0.413SS..EExtended strand (participates in β ladder)trans-81.9137.4174.1-1610000111C979 C984C979-C990 WeakPolarHBondContact CA-SG 2.99Å; C979-C990 HydrophobicContact CB-CB 3.66Å; C979-C990 WeakPolarHBondContact CB-SG 3.19Å; C979-C990 WeakPolarHBondContact SG-CB 3.32Å; C979-C990 CovalentContact SG-SG 2.03Å; C979-C990 PolarHBondContact SG-SG 3.04Å; C984-C990 HydrophobicContact CB-CB 4.41Å; C984-C990 WeakPolarHBondContact SG-CA 3.31Å; C984-C990 WeakPolarHBondContact SG-CB 3.45Å; C984-C990 VanDerWaalsContact SG-SG 3.61Å
991V77.1Confident73.6Confident67 Ų6771.7 Ų71.741%0.40640%0.4SS..EExtended strand (participates in β ladder)trans-123.9123.3168.4176.30000108.6C979 A998 F1000C979-V991 PolarHBondContact SG-N 2.87Å; C979-V991 VanDerWaalsContact SG-N 3.44Å; V991-A998 PolarHBondContact N-O 3.15Å; V991-A998 PolarHBondContact O-N 3.08Å; V991-F1000 HydrophobicContact CB-CD2 4.35Å; V991-F1000 HydrophobicContact CB-CE2 3.92Å; V991-F1000 HydrophobicContact CG2-CD2 3.71Å; V991-F1000 HydrophobicContact CG2-CE2 3.53Å
992D70.9Confident73.5Confident52 Ų5268.5 Ų68.528%0.27838%0.384SS..EExtended strand (participates in β ladder)trans-69.4140.9179.7-173.539.1000111D978 C979D978-D992 PolarHBondContact N-OD1 3.2Å; C979-D992 PolarHBondContact SG-N 2.99Å; C979-D992 VanDerWaalsContact SG-N 3.35Å
993L64Low73.8Confident74 Ų7469.1 Ų69.139%0.38739%0.387SS..EExtended strand (participates in β ladder)trans-143.6166.9176.7-55.1164.7000108.6D995 K996 A998L993-D995 PolarHBondContact O-N 3.39Å; L993-K996 CarbonylContact C-O 3.55Å; L993-K996 VanDerWaalsContact C-O 3.24Å; L993-K996 WeakPolarHBondContact CA-O 3.3Å; L993-K996 HydrophobicContact CB-CG 3.88Å; L993-K996 VanDerWaalsContact CB-O 3.22Å; L993-K996 WeakPolarHBondContact CB-O 3.33Å; L993-K996 HydrophobicContact CD1-CG 4.29Å; L993-K996 PolarHBondContact N-O 3.14Å; L993-K996 VanDerWaalsContact N-O 3.12Å; L993-A998 HydrophobicContact CD1-CB 3.75Å
994I65.9Low73.3Confident92 Ų9268.4 Ų68.447%0.47238%0.384SS..THydrogen-bonded Turntrans-68.8113.6-177.8-58158.6000110.8W967 K996W967-I994 HydrophobicContact CH2-CD1 4.47Å; W967-I994 HydrophobicContact CH2-CG1 4.48Å; W967-I994 HydrophobicContact CZ2-CD1 3.76Å; W967-I994 HydrophobicContact CZ2-CG1 3.76Å; W967-I994 HydrophobicContact CZ2-CG2 4.01Å; I994-K996 VanDerWaalsContact C-N 3.33Å; I994-K996 PolarHBondContact O-N 2.83Å
995D63.8Low73.2Confident86 Ų8669.2 Ų69.246%0.4639%0.386SS..THydrogen-bonded Turntrans63.331.1175.6-152.231.8000113.4T965 G966 L993T965-D995 WeakPolarHBondContact CB-OD1 3.04Å; T965-D995 VanDerWaalsContact CB-OD2 3.29Å; T965-D995 WeakPolarHBondContact CB-OD2 3.49Å; T965-D995 PolarHBondContact OG1-OD2 3.46Å; G966-D995 PolarHBondContact N-OD1 3.34Å; G966-D995 VanDerWaalsContact N-OD1 3.16Å; L993-D995 PolarHBondContact O-N 3.39Å
996K68.6Low73Confident130 Ų13068.4 Ų68.457%0.56539%0.385SS*.EExtended strand (participates in β ladder)trans-177.9157.2179.263.2-152.7167.1-170.20111D978 L993 I994D978-K996 WeakPolarHBondContact OD2-CA 3.39Å; D978-K996 PolarHBondContact OD2-N 2.88Å; L993-K996 CarbonylContact C-O 3.55Å; L993-K996 VanDerWaalsContact C-O 3.24Å; L993-K996 WeakPolarHBondContact CA-O 3.3Å; L993-K996 HydrophobicContact CB-CG 3.88Å; L993-K996 VanDerWaalsContact CB-O 3.22Å; L993-K996 WeakPolarHBondContact CB-O 3.33Å; L993-K996 HydrophobicContact CD1-CG 4.29Å; L993-K996 PolarHBondContact N-O 3.14Å; L993-K996 VanDerWaalsContact N-O 3.12Å; I994-K996 VanDerWaalsContact C-N 3.33Å; I994-K996 PolarHBondContact O-N 2.83Å
997Y76.1Confident72.8Confident94 Ų9466.3 Ų66.337%0.36938%0.381SS..EExtended strand (participates in β ladder)trans-111.1163.3168.159.3-90.5000112.3D978 P983 T1009D978-Y997 HydrophobicContact CB-CD1 4.24Å; P983-Y997 HydrophobicContact CB-CD1 4.22Å; P983-Y997 HydrophobicContact CB-CD2 4.06Å; P983-Y997 HydrophobicContact CB-CE1 3.83Å; P983-Y997 HydrophobicContact CB-CE2 3.68Å; P983-Y997 HydrophobicContact CB-CG 4.33Å; P983-Y997 HydrophobicContact CG-CD1 3.84Å; P983-Y997 HydrophobicContact CG-CD2 3.61Å; P983-Y997 HydrophobicContact CG-CE1 4Å; P983-Y997 HydrophobicContact CG-CE2 3.79Å; P983-Y997 HydrophobicContact CG-CG 3.66Å; Y997-T1009 HydrophobicContact CE2-CG2 3.86Å; Y997-T1009 WeakPolarHBondContact OH-CG2 3.32Å
998A73.7Confident72.9Confident32 Ų3272.4 Ų72.426%0.26439%0.392SS..EExtended strand (participates in β ladder)trans-126.7133.7169.300000111.5V991 L993V991-A998 PolarHBondContact N-O 3.15Å; V991-A998 PolarHBondContact O-N 3.08Å; L993-A998 HydrophobicContact CD1-CB 3.75Å
999C80.5Confident73Confident22 Ų2273.3 Ų73.315%0.14940%0.395CS..EExtended strand (participates in β ladder)trans-102128.8178-63.40000111.8C984 K1008C984-C999 WeakPolarHBondContact CA-SG 3.32Å; C984-C999 HydrophobicContact CB-CB 3.77Å; C984-C999 WeakPolarHBondContact CB-SG 3.09Å; C984-C999 WeakPolarHBondContact SG-CA 3.38Å; C984-C999 WeakPolarHBondContact SG-CB 2.99Å; C984-C999 CovalentContact SG-SG 2.03Å; C984-C999 PolarHBondContact SG-SG 3.23Å; C999-K1008 WeakPolarHBondContact CB-O 3.18Å
1000F77.3Confident72.9Confident130 Ų13069.7 Ų69.757%0.5737%0.37SS*.EExtended strand (participates in β ladder)trans-98.7109.4169.6-68.9-89.8000109.2G988 S989 V991G988-F1000 CarbonylContact C-O 3.56Å; G988-F1000 VanDerWaalsContact CA-O 3.25Å; G988-F1000 WeakPolarHBondContact CA-O 3.41Å; S989-F1000 PolarHBondContact N-O 3.22Å; S989-F1000 PolarHBondContact O-N 3.32Å; V991-F1000 HydrophobicContact CB-CD2 4.35Å; V991-F1000 HydrophobicContact CB-CE2 3.92Å; V991-F1000 HydrophobicContact CG2-CD2 3.71Å; V991-F1000 HydrophobicContact CG2-CE2 3.53Å
1001C76.8Confident72.7Confident43 Ų4371.7 Ų71.729%0.29138%0.375SS..PPolyproline II helixtrans-80.6145.7-175.2-50.20000112.1F1005 C1010C1001-F1005 HydrophobicContact CB-CB 4.2Å; C1001-F1005 VanDerWaalsContact CB-O 3.31Å; C1001-F1005 WeakPolarHBondContact CB-O 3.47Å; C1001-C1010 WeakPolarHBondContact CA-SG 3.19Å; C1001-C1010 HydrophobicContact CB-CB 3.74Å; C1001-C1010 WeakPolarHBondContact CB-SG 3.41Å; C1001-C1010 PolarHBondContact N-SG 3.11Å; C1001-C1010 WeakPolarHBondContact SG-CA 3.35Å; C1001-C1010 WeakPolarHBondContact SG-CB 3Å; C1001-C1010 CovalentContact SG-SG 2.04Å; C1001-C1010 PolarHBondContact SG-SG 2.9Å
1002L69.7Low72.7Confident96 Ų9672.1 Ų72.150%0.50338%0.375SS..PPolyproline II helixtrans-71.5154.5170.4-69.3168.1000110.5G987 G1004 F1005G987-L1002 WeakPolarHBondContact O-CD1 3.19Å; L1002-G1004 PolarHBondContact O-N 3.05Å; L1002-F1005 PolarHBondContact O-N 3.5Å
1003D71.9Confident72.7Confident143 Ų14373 Ų7377%0.76538%0.38SS*.THydrogen-bonded Turntrans-54.7121-177.8-69.2-39.7000111.8S1039D1003-S1039 WeakPolarHBondContact O-CB 3.37Å; D1003-S1039 PolarHBondContact O-N 2.72Å; D1003-S1039 PolarHBondContact O-OG 3.39Å
1004G67.6Low73Confident12 Ų1272.3 Ų72.312%0.12438%0.376CS..THydrogen-bonded Turntrans105.6-10-174.300000115L1002 I1014L1002-G1004 PolarHBondContact O-N 3.05Å; G1004-I1014 VanDerWaalsContact O-CB 3.28Å; G1004-I1014 WeakPolarHBondContact O-CB 3.21Å; G1004-I1014 VanDerWaalsContact O-CG1 3.26Å; G1004-I1014 WeakPolarHBondContact O-CG1 3.01Å; G1004-I1014 PolarHBondContact O-N 3.26Å
1005F76.4Confident73.2Confident32 Ų3270.3 Ų70.314%0.1437%0.366CS..EExtended strand (participates in β ladder)trans-114.6149176.6-63.4-79.3000112.9N986 C1001 L1002 C1010 N1012 D1013 E1037 G1038N986-F1005 HydrophobicContact CB-CD1 3.86Å; N986-F1005 HydrophobicContact CB-CD2 4.22Å; N986-F1005 HydrophobicContact CB-CE1 3.86Å; N986-F1005 HydrophobicContact CB-CE2 4.21Å; N986-F1005 HydrophobicContact CB-CG 4.04Å; N986-F1005 HydrophobicContact CB-CZ 4.03Å; C1001-F1005 HydrophobicContact CB-CB 4.2Å; C1001-F1005 VanDerWaalsContact CB-O 3.31Å; C1001-F1005 WeakPolarHBondContact CB-O 3.47Å; L1002-F1005 PolarHBondContact O-N 3.5Å; F1005-C1010 HydrophobicContact CB-CB 4.48Å; F1005-N1012 CarbonylContact C-O 3.54Å; F1005-N1012 WeakPolarHBondContact CA-O 3.35Å; F1005-D1013 HydrophobicContact CD1-CB 4.46Å; F1005-D1013 HydrophobicContact CE1-CB 4.32Å; F1005-D1013 VanDerWaalsContact CE1-OD1 3.29Å; F1005-D1013 WeakPolarHBondContact CE1-OD1 3.37Å; F1005-E1037 HydrophobicContact CZ-CG 4.13Å; F1005-G1038 VanDerWaalsContact CE2-CA 3.45Å; F1005-G1038 VanDerWaalsContact CZ-CA 3.48Å
1006T73.3Confident73.5Confident74 Ų7467.3 Ų67.345%0.45435%0.351SS..EExtended strand (participates in β ladder)trans-147.2172.4-179.6-165.30000112.3C1010 E1011 N1012 I1014T1006-C1010 CarbonylContact O-C 3.38Å; T1006-E1011 PolarHBondContact O-N 2.79Å; T1006-N1012 HydrophobicContact CG2-CB 3.94Å; T1006-N1012 PolarHBondContact N-O 3.13Å; T1006-N1012 WeakPolarHBondContact O-CA 3.34Å; T1006-N1012 WeakPolarHBondContact O-CB 3.12Å; T1006-N1012 PolarHBondContact O-N 3.45Å; T1006-N1012 PolarHBondContact O-ND2 3.5Å; T1006-I1014 HydrophobicContact CG2-CD1 4.29Å; T1006-I1014 HydrophobicContact CG2-CG1 3.78Å
1007G68.9Low73.5Confident31 Ų3163 Ų6332%0.3234%0.337SS..SBendtrans108.4179.4-171.800000113E1011 N1012G1007-E1011 VanDerWaalsContact C-OE2 3.28Å; G1007-E1011 WeakPolarHBondContact CA-OE1 3.44Å; G1007-E1011 WeakPolarHBondContact CA-OE2 3.27Å; G1007-N1012 VanDerWaalsContact CA-ND2 3.31Å; G1007-N1012 WeakPolarHBondContact CA-ND2 2.98Å
1008K71.4Confident73.1Confident185 Ų18567.8 Ų67.880%0.80435%0.354SS*.SBendtrans-80.8-24.4-175.8-72.5-170.7175.9-173.50113.4C999 E1011C999-K1008 WeakPolarHBondContact CB-O 3.18Å; K1008-E1011 PolarHBondContact N-OE1 2.04Å; K1008-E1011 PolarHBondContact N-OE2 2.78Å
1009T78.4Confident72.8Confident30 Ų3070.1 Ų70.118%0.18436%0.362CS..SBendtrans-120.719.217750.20000111.2P983 L985 Y997 E1011P983-T1009 WeakPolarHBondContact O-CB 3.5Å; P983-T1009 WeakPolarHBondContact O-CG2 3.07Å; L985-T1009 WeakPolarHBondContact CB-O 3.04Å; L985-T1009 PolarHBondContact N-O 3.18Å; Y997-T1009 HydrophobicContact CE2-CG2 3.86Å; Y997-T1009 WeakPolarHBondContact OH-CG2 3.32Å; T1009-E1011 WeakPolarHBondContact CA-OE2 3.46Å; T1009-E1011 PolarHBondContact N-OE2 3.13Å; T1009-E1011 PolarHBondContact O-N 2.97Å; T1009-E1011 PolarHBondContact OG1-OE2 3.31Å; T1009-E1011 VanDerWaalsContact OG1-OE2 3.05Å
1010C77.3Confident71.6Confident0 Ų075.3 Ų75.30%039%0.394CS..SBendtrans59.130.4-175.2-50.10000113.9L985 N986 C1001 F1005 T1006L985-C1010 WeakPolarHBondContact O-CB 3.02Å; N986-C1010 PolarHBondContact ND2-O 3.33Å; C1001-C1010 WeakPolarHBondContact CA-SG 3.19Å; C1001-C1010 HydrophobicContact CB-CB 3.74Å; C1001-C1010 WeakPolarHBondContact CB-SG 3.41Å; C1001-C1010 PolarHBondContact N-SG 3.11Å; C1001-C1010 WeakPolarHBondContact SG-CA 3.35Å; C1001-C1010 WeakPolarHBondContact SG-CB 3Å; C1001-C1010 CovalentContact SG-SG 2.04Å; C1001-C1010 PolarHBondContact SG-SG 2.9Å; F1005-C1010 HydrophobicContact CB-CB 4.48Å; T1006-C1010 CarbonylContact O-C 3.38Å
1011E77.6Confident70.5Confident81 Ų8172.9 Ų72.938%0.37940%0.397SS..  trans-80.5-14-171.172.6-72.8177.200115.1L985 T1006 G1007 K1008 T1009L985-E1011 HydrophobicContact CD1-CB 4.11Å; T1006-E1011 PolarHBondContact O-N 2.79Å; G1007-E1011 VanDerWaalsContact C-OE2 3.28Å; G1007-E1011 WeakPolarHBondContact CA-OE1 3.44Å; G1007-E1011 WeakPolarHBondContact CA-OE2 3.27Å; K1008-E1011 PolarHBondContact N-OE1 2.04Å; K1008-E1011 PolarHBondContact N-OE2 2.78Å; T1009-E1011 WeakPolarHBondContact CA-OE2 3.46Å; T1009-E1011 PolarHBondContact N-OE2 3.13Å; T1009-E1011 PolarHBondContact O-N 2.97Å; T1009-E1011 PolarHBondContact OG1-OE2 3.31Å; T1009-E1011 VanDerWaalsContact OG1-OE2 3.05Å
1012N76.2Confident69.5Low76 Ų7676.1 Ų76.141%0.40641%0.411SS..EExtended strand (participates in β ladder)trans-111.8133.8-176.4-44.7-86.4000110.9F1005 T1006 G1007F1005-N1012 CarbonylContact C-O 3.54Å; F1005-N1012 WeakPolarHBondContact CA-O 3.35Å; T1006-N1012 HydrophobicContact CG2-CB 3.94Å; T1006-N1012 PolarHBondContact N-O 3.13Å; T1006-N1012 WeakPolarHBondContact O-CA 3.34Å; T1006-N1012 WeakPolarHBondContact O-CB 3.12Å; T1006-N1012 PolarHBondContact O-N 3.45Å; T1006-N1012 PolarHBondContact O-ND2 3.5Å; G1007-N1012 VanDerWaalsContact CA-ND2 3.31Å; G1007-N1012 WeakPolarHBondContact CA-ND2 2.98Å
1013D71.9Confident68.6Low71 Ų7179.2 Ų79.238%0.3843%0.428SS..EExtended strand (participates in β ladder)trans-84143.2172.4-149.110.5000110.1F1005 E1037 G1038F1005-D1013 HydrophobicContact CD1-CB 4.46Å; F1005-D1013 HydrophobicContact CE1-CB 4.32Å; F1005-D1013 VanDerWaalsContact CE1-OD1 3.29Å; F1005-D1013 WeakPolarHBondContact CE1-OD1 3.37Å; D1013-E1037 WeakPolarHBondContact OD2-CA 3.46Å; D1013-G1038 VanDerWaalsContact OD1-CA 3.28Å; D1013-G1038 WeakPolarHBondContact OD1-CA 3.39Å; D1013-G1038 PolarHBondContact OD1-N 2.86Å
1014I70.2Confident68Low59 Ų5977.1 Ų77.130%0.30342%0.42SS..  trans-100115.4-178.7-58.8172.3000109.7G1004 T1006 V1016G1004-I1014 VanDerWaalsContact O-CB 3.28Å; G1004-I1014 WeakPolarHBondContact O-CB 3.21Å; G1004-I1014 VanDerWaalsContact O-CG1 3.26Å; G1004-I1014 WeakPolarHBondContact O-CG1 3.01Å; G1004-I1014 PolarHBondContact O-N 3.26Å; T1006-I1014 HydrophobicContact CG2-CD1 4.29Å; T1006-I1014 HydrophobicContact CG2-CG1 3.78Å; I1014-V1016 VanDerWaalsContact O-CG2 3.3Å; I1014-V1016 WeakPolarHBondContact O-CG2 3.32Å; I1014-V1016 PolarHBondContact O-N 2.87Å
1015D69.2Low67.8Low50 Ų5080.8 Ų80.827%0.26744%0.442SS..  trans-62.390.9175.3-177.8-16.5000111.2C1017 R1018 D1019 D1035D1015-C1017 PolarHBondContact O-N 2.9Å; D1015-C1017 PolarHBondContact OD1-N 3.02Å; D1015-R1018 HydrophobicContact CB-CB 4.35Å; D1015-R1018 PolarHBondContact O-N 2.02Å; D1015-R1018 PolarHBondContact OD1-N 3.45Å; D1015-R1018 WeakPolarHBondContact OD2-CD 3.09Å; D1015-R1018 WeakPolarHBondContact OD2-CG 3.34Å; D1015-R1018 IonicContact OD2-CZ 3.48Å; D1015-R1018 IonicContact OD2-NE 3.73Å; D1015-R1018 IonicContact OD2-NH1 3.11Å; D1015-R1018 PolarHBondContact OD2-NH1 3.48Å; D1015-D1019 PolarHBondContact O-N 3.43Å; D1015-D1035 WeakPolarHBondContact CA-OD1 3.01Å; D1015-D1035 WeakPolarHBondContact CA-OD2 3.18Å
1016V70.3Confident67.5Low22 Ų2281.7 Ų81.713%0.13345%0.448CS..THydrogen-bonded Turntrans-65-29.6-173.8-171.90000110.6I1014 R1018 L1026 D1035 F1041I1014-V1016 VanDerWaalsContact O-CG2 3.3Å; I1014-V1016 WeakPolarHBondContact O-CG2 3.32Å; I1014-V1016 PolarHBondContact O-N 2.87Å; V1016-R1018 PolarHBondContact O-N 2.95Å; V1016-L1026 HydrophobicContact CG1-CD1 4.06Å; V1016-L1026 WeakPolarHBondContact O-CD1 3.49Å; V1016-D1035 PolarHBondContact N-OD1 3.09Å; V1016-F1041 HydrophobicContact CG1-CD1 4.27Å
1017C68.9Low67.7Low39 Ų3979 Ų7926%0.26443%0.432SS..THydrogen-bonded Turntrans-70.8-9.2175.6-660000113.8D1015 C1033 D1035D1015-C1017 PolarHBondContact O-N 2.9Å; D1015-C1017 PolarHBondContact OD1-N 3.02Å; C1017-C1033 VanDerWaalsContact CA-SG 3.57Å; C1017-C1033 HydrophobicContact CB-CB 3.75Å; C1017-C1033 WeakPolarHBondContact CB-SG 3.45Å; C1017-C1033 WeakPolarHBondContact SG-CB 3.18Å; C1017-C1033 CovalentContact SG-SG 2.04Å; C1017-C1033 PolarHBondContact SG-SG 3.07Å; C1017-D1035 PolarHBondContact SG-N 3.15Å; C1017-D1035 VanDerWaalsContact SG-N 3.36Å
1018R68.6Low68Low195 Ų19581.8 Ų81.874%0.73644%0.435SS*.THydrogen-bonded Turntrans-119.5-11.9180-76-164.7178.1132.7-11.3116D1015 V1016 T1020D1015-R1018 HydrophobicContact CB-CB 4.35Å; D1015-R1018 PolarHBondContact O-N 2.02Å; D1015-R1018 PolarHBondContact OD1-N 3.45Å; D1015-R1018 WeakPolarHBondContact OD2-CD 3.09Å; D1015-R1018 WeakPolarHBondContact OD2-CG 3.34Å; D1015-R1018 IonicContact OD2-CZ 3.48Å; D1015-R1018 IonicContact OD2-NE 3.73Å; D1015-R1018 IonicContact OD2-NH1 3.11Å; D1015-R1018 PolarHBondContact OD2-NH1 3.48Å; V1016-R1018 PolarHBondContact O-N 2.95Å; R1018-T1020 PolarHBondContact O-N 2.95Å
1019D65.9Low68Low81 Ų8177.1 Ų77.143%0.43342%0.419SS..  trans-64.1132.8179.1-167.61.1000111.1D1015 A1021D1015-D1019 PolarHBondContact O-N 3.43Å; D1019-A1021 WeakPolarHBondContact OD1-CB 3.29Å; D1019-A1021 PolarHBondContact OD1-N 3.09Å
1020T55.3Low67.6Low132 Ų13279.1 Ų79.181%0.8145%0.446SS*.SBendtrans-94.7-5.1-178.856.70000112.9R1018R1018-T1020 PolarHBondContact O-N 2.95Å
1021A55.5Low67.5Low78 Ų7880 Ų8065%0.64545%0.453SS*.SBendtrans-71.9-32.5178.600000113.3D1019 N1023D1019-A1021 WeakPolarHBondContact OD1-CB 3.29Å; D1019-A1021 PolarHBondContact OD1-N 3.09Å; A1021-N1023 PolarHBondContact O-N 3.27Å
1022L54Low67.6Low112 Ų11280.3 Ų80.359%0.58646%0.461SS*.SBendtrans-90.591.6175.3-75.7163.3000110.1V1024L1022-V1024 PolarHBondContact O-N 3.25Å
1023N52.6Low67.8Low161 Ų16178.3 Ų78.386%0.86145%0.452SS*.  trans-77.347-173.7-151.81.3000113.1A1021A1021-N1023 PolarHBondContact O-N 3.27Å
1024V57.8Low68.1Low98 Ų9878.8 Ų78.859%0.59445%0.454SS*.SBendtrans-139.8130.6-174.6-1750000108.8L1022 L1026L1022-V1024 PolarHBondContact O-N 3.25Å; V1024-L1026 PolarHBondContact O-N 2.04Å
1025P63.8Low68.4Low89 Ų8979 Ų7958%0.57846%0.456SS*.  trans-67.6117.617727.1-33.4000111.2F1028P1025-F1028 HydrophobicContact CG-CE1 4.31Å
1026L71.3Confident68.3Low51 Ų5177.8 Ų77.827%0.26746%0.456SS..SBendtrans-71.4-28.8-177.8-68.1168000113.8V1016 V1024 F1041V1016-L1026 HydrophobicContact CG1-CD1 4.06Å; V1016-L1026 WeakPolarHBondContact O-CD1 3.49Å; V1024-L1026 PolarHBondContact O-N 2.04Å; L1026-F1041 HydrophobicContact CB-CD2 4.43Å; L1026-F1041 HydrophobicContact CB-CE2 3.77Å; L1026-F1041 HydrophobicContact CB-CZ 3.92Å; L1026-F1041 HydrophobicContact CD2-CE1 4.04Å; L1026-F1041 HydrophobicContact CD2-CZ 3.84Å; L1026-F1041 HydrophobicContact CG-CZ 4.37Å
1027C76.3Confident68.2Low17 Ų1784.2 Ų84.212%0.11548%0.484CS..SBendtrans-122.4138.4174.9-56.80000110.2A1031 C1043C1027-A1031 HydrophobicContact CB-CB 3.94Å; C1027-C1043 VanDerWaalsContact CA-SG 3.53Å; C1027-C1043 HydrophobicContact CB-CB 3.77Å; C1027-C1043 WeakPolarHBondContact CB-SG 3.09Å; C1027-C1043 WeakPolarHBondContact SG-CB 3.17Å; C1027-C1043 CovalentContact SG-SG 2.03Å; C1027-C1043 PolarHBondContact SG-SG 2.94Å
1028F76.1Confident68.1Low91 Ų9182.5 Ų82.540%0.39947%0.473SS..  trans-96.8170.4-174.6-63.4-80.2000113P1025 G1030 A1031 F1053 E1055P1025-F1028 HydrophobicContact CG-CE1 4.31Å; F1028-G1030 PolarHBondContact O-N 2.83Å; F1028-A1031 VanDerWaalsContact O-CB 3.27Å; F1028-A1031 WeakPolarHBondContact O-CB 3.03Å; F1028-A1031 PolarHBondContact O-N 3.48Å; F1028-F1053 HydrophobicContact CD2-CB 3.95Å; F1028-F1053 HydrophobicContact CE2-CB 4.26Å; F1028-F1053 PolarHBondContact N-O 3.49Å; F1028-E1055 HydrophobicContact CB-CB 4.44Å; F1028-E1055 HydrophobicContact CD2-CB 4.12Å; F1028-E1055 HydrophobicContact CG-CB 4.49Å
1029N71.2Confident68Low86 Ų8676.6 Ų76.646%0.4646%0.462SS..THydrogen-bonded Turntrans54.125.4172.3-59.4-47.7000116.4F1049 C1054N1029-F1049 HydrophobicContact CB-CD1 3.94Å; N1029-F1049 HydrophobicContact CB-CD2 4.24Å; N1029-F1049 HydrophobicContact CB-CE1 3.97Å; N1029-F1049 HydrophobicContact CB-CE2 4.26Å; N1029-F1049 HydrophobicContact CB-CG 4.08Å; N1029-F1049 HydrophobicContact CB-CZ 4.12Å; N1029-C1054 PolarHBondContact ND2-O 2.8Å
1030G69.6Low68.1Low73 Ų7377.8 Ų77.875%0.75347%0.468SS*.THydrogen-bonded Turntrans81.517.3179.400000114.6F1028F1028-G1030 PolarHBondContact O-N 2.83Å
1031A75.1Confident69Low17 Ų1773.5 Ų73.514%0.1444%0.438CS..PPolyproline II helixtrans-65.7154171.600000113C1027 F1028 I1044 C1054C1027-A1031 HydrophobicContact CB-CB 3.94Å; F1028-A1031 VanDerWaalsContact O-CB 3.27Å; F1028-A1031 WeakPolarHBondContact O-CB 3.03Å; F1028-A1031 PolarHBondContact O-N 3.48Å; A1031-I1044 WeakPolarHBondContact CA-O 3.48Å; A1031-I1044 VanDerWaalsContact CB-O 3.29Å; A1031-I1044 WeakPolarHBondContact CB-O 3.03Å; A1031-C1054 HydrophobicContact CB-CB 3.6Å; A1031-C1054 WeakPolarHBondContact CB-SG 3.41Å
1032T80.2Confident70Confident89 Ų8973.7 Ų73.755%0.54643%0.432SS..EExtended strand (participates in β ladder)trans-96.3123.3-179.8-54.20000109.9I1044T1032-I1044 PolarHBondContact N-O 2.83Å; T1032-I1044 PolarHBondContact O-N 3.18Å
1033C80.6Confident71.2Confident33 Ų3369.2 Ų69.222%0.22341%0.41CS..EExtended strand (participates in β ladder)trans-73.6132.1171.9-169.60000110.3C1017C1017-C1033 VanDerWaalsContact CA-SG 3.57Å; C1017-C1033 HydrophobicContact CB-CB 3.75Å; C1017-C1033 WeakPolarHBondContact CB-SG 3.45Å; C1017-C1033 WeakPolarHBondContact SG-CB 3.18Å; C1017-C1033 CovalentContact SG-SG 2.04Å; C1017-C1033 PolarHBondContact SG-SG 3.07Å
1034L77.6Confident72.5Confident82 Ų8266.2 Ų66.243%0.42939%0.393SS..EExtended strand (participates in β ladder)trans-119126.7166.1-68.6-174.7000109.6F1041 T1042 I1044L1034-F1041 CarbonylContact O-C 3.39Å; L1034-F1041 WeakPolarHBondContact O-CA 3.27Å; L1034-T1042 PolarHBondContact N-O 3.07Å; L1034-T1042 PolarHBondContact O-N 2.94Å; L1034-I1044 HydrophobicContact CD1-CD1 3.46Å; L1034-I1044 VanDerWaalsContact CD1-CD1 3.46Å; L1034-I1044 HydrophobicContact CD1-CG1 4.14Å; L1034-I1044 HydrophobicContact CG-CD1 4.13Å; L1034-I1044 HydrophobicContact CG-CG1 4.49Å
1035D76.3Confident73.4Confident63 Ų6363.6 Ų63.634%0.33738%0.378SS..EExtended strand (participates in β ladder)trans-72.4156.7179.9-166.956.8000112.2D1015 V1016 C1017D1015-D1035 WeakPolarHBondContact CA-OD1 3.01Å; D1015-D1035 WeakPolarHBondContact CA-OD2 3.18Å; V1016-D1035 PolarHBondContact N-OD1 3.09Å; C1017-D1035 PolarHBondContact SG-N 3.15Å; C1017-D1035 VanDerWaalsContact SG-N 3.36Å
1036G68.1Low73.9Confident25 Ų2561.2 Ų61.226%0.25836%0.363SS..EExtended strand (participates in β ladder)trans-160.6164.4-177.300000112.2G1038 N1040G1036-G1038 PolarHBondContact O-N 2.92Å; G1036-N1040 CarbonylContact C-O 3.56Å; G1036-N1040 VanDerWaalsContact C-O 3.31Å; G1036-N1040 VanDerWaalsContact CA-O 3.23Å; G1036-N1040 WeakPolarHBondContact CA-O 3.5Å; G1036-N1040 PolarHBondContact N-O 3.13Å
1037E66.7Low74Confident156 Ų15663.7 Ų63.773%0.72938%0.382SS*.THydrogen-bonded Turntrans-49118.1-167-170.3171.9-161.300113.9F1005 D1013 N1040F1005-E1037 HydrophobicContact CZ-CG 4.13Å; D1013-E1037 WeakPolarHBondContact OD2-CA 3.46Å; E1037-N1040 WeakPolarHBondContact O-CB 3.38Å
1038G68.4Low73.6Confident4 Ų463.2 Ų63.24%0.04138%0.38CS..THydrogen-bonded Turntrans81.1-135.5-176.700000113.1F1005 D1013 G1036 N1040F1005-G1038 VanDerWaalsContact CE2-CA 3.45Å; F1005-G1038 VanDerWaalsContact CZ-CA 3.48Å; D1013-G1038 VanDerWaalsContact OD1-CA 3.28Å; D1013-G1038 WeakPolarHBondContact OD1-CA 3.39Å; D1013-G1038 PolarHBondContact OD1-N 2.86Å; G1036-G1038 PolarHBondContact O-N 2.92Å; G1038-N1040 PolarHBondContact O-N 3.15Å
1039S65.5Low73.6Confident71 Ų7160.9 Ų60.950%0.49737%0.37SS..THydrogen-bonded Turntrans-84.117.5178.150.60000113.7D1003D1003-S1039 WeakPolarHBondContact O-CB 3.37Å; D1003-S1039 PolarHBondContact O-N 2.72Å; D1003-S1039 PolarHBondContact O-OG 3.39Å
1040N68.2Low73.5Confident106 Ų10661.5 Ų61.557%0.56737%0.371SS*.EExtended strand (participates in β ladder)trans-100.6134-165.1-165.413.9000111.5G1036 E1037 G1038G1036-N1040 CarbonylContact C-O 3.56Å; G1036-N1040 VanDerWaalsContact C-O 3.31Å; G1036-N1040 VanDerWaalsContact CA-O 3.23Å; G1036-N1040 WeakPolarHBondContact CA-O 3.5Å; G1036-N1040 PolarHBondContact N-O 3.13Å; E1037-N1040 WeakPolarHBondContact O-CB 3.38Å; G1038-N1040 PolarHBondContact O-N 3.15Å
1041F74.3Confident73.4Confident41 Ų4159.4 Ų59.418%0.1835%0.349CS..EExtended strand (participates in β ladder)trans-142.5159.6-179.769-84.1000111.5V1016 L1026 L1034 F1053V1016-F1041 HydrophobicContact CG1-CD1 4.27Å; L1026-F1041 HydrophobicContact CB-CD2 4.43Å; L1026-F1041 HydrophobicContact CB-CE2 3.77Å; L1026-F1041 HydrophobicContact CB-CZ 3.92Å; L1026-F1041 HydrophobicContact CD2-CE1 4.04Å; L1026-F1041 HydrophobicContact CD2-CZ 3.84Å; L1026-F1041 HydrophobicContact CG-CZ 4.37Å; L1034-F1041 CarbonylContact O-C 3.39Å; L1034-F1041 WeakPolarHBondContact O-CA 3.27Å; F1041-F1053 HydrophobicContact CE1-CE1 4.43Å; F1041-F1053 AromaticContact CE2-CD1 3.79Å; F1041-F1053 HydrophobicContact CE2-CD1 3.79Å; F1041-F1053 AromaticContact CE2-CE1 3.76Å; F1041-F1053 HydrophobicContact CE2-CE1 3.76Å; F1041-F1053 AromaticContact CZ-CD1 3.92Å; F1041-F1053 HydrophobicContact CZ-CD1 3.92Å; F1041-F1053 AromaticContact CZ-CE1 3.53Å; F1041-F1053 HydrophobicContact CZ-CE1 3.53Å
1042T76.4Confident73.3Confident83 Ų8365.1 Ų65.151%0.50938%0.378SS..EExtended strand (participates in β ladder)trans-129.7135.5179.455.60000111.1L1034L1034-T1042 PolarHBondContact N-O 3.07Å; L1034-T1042 PolarHBondContact O-N 2.94Å
1043C79.5Confident73.2Confident18 Ų1865.1 Ų65.112%0.12237%0.37CS..EExtended strand (participates in β ladder)trans-98125.1178.1-61.50000110.8C1027C1027-C1043 VanDerWaalsContact CA-SG 3.53Å; C1027-C1043 HydrophobicContact CB-CB 3.77Å; C1027-C1043 WeakPolarHBondContact CB-SG 3.09Å; C1027-C1043 WeakPolarHBondContact SG-CB 3.17Å; C1027-C1043 CovalentContact SG-SG 2.03Å; C1027-C1043 PolarHBondContact SG-SG 2.94Å
1044I79.3Confident73Confident98 Ų9863.5 Ų63.550%0.50336%0.359SS..EExtended strand (participates in β ladder)trans-90.1111.9171.2-63.1-176.4000109.4A1031 T1032 L1034A1031-I1044 WeakPolarHBondContact CA-O 3.48Å; A1031-I1044 VanDerWaalsContact CB-O 3.29Å; A1031-I1044 WeakPolarHBondContact CB-O 3.03Å; T1032-I1044 PolarHBondContact N-O 2.83Å; T1032-I1044 PolarHBondContact O-N 3.18Å; L1034-I1044 HydrophobicContact CD1-CD1 3.46Å; L1034-I1044 VanDerWaalsContact CD1-CD1 3.46Å; L1034-I1044 HydrophobicContact CD1-CG1 4.14Å; L1034-I1044 HydrophobicContact CG-CD1 4.13Å; L1034-I1044 HydrophobicContact CG-CG1 4.49Å
1045C77.3Confident73Confident42 Ų4263.9 Ų63.928%0.28436%0.359SS..PPolyproline II helixtrans-77.6137.9-175.5-49.80000113.1F1049 G1051 C1054C1045-F1049 HydrophobicContact CB-CB 4.44Å; C1045-F1049 WeakPolarHBondContact CB-O 3.43Å; C1045-G1051 PolarHBondContact SG-O 3.3Å; C1045-C1054 WeakPolarHBondContact CA-SG 3.22Å; C1045-C1054 HydrophobicContact CB-CB 3.67Å; C1045-C1054 WeakPolarHBondContact CB-SG 3.42Å; C1045-C1054 PolarHBondContact N-SG 3.28Å; C1045-C1054 WeakPolarHBondContact SG-CA 2.99Å; C1045-C1054 WeakPolarHBondContact SG-CB 3.28Å; C1045-C1054 CovalentContact SG-SG 2.04Å; C1045-C1054 PolarHBondContact SG-SG 3.46Å
1046P75.1Confident72.8Confident40 Ų4064.1 Ų64.126%0.2636%0.363SS..PPolyproline II helixtrans-71.1158.2169.526.1-26.6000111.2G1048 F1049P1046-G1048 PolarHBondContact O-N 3.23Å; P1046-F1049 HydrophobicContact CG-CD2 4.07Å; P1046-F1049 PolarHBondContact O-N 3.24Å; P1046-F1049 VanDerWaalsContact O-N 3.12Å
1047P72.3Confident73Confident102 Ų10266 Ų6666%0.66237%0.367SS*.THydrogen-bonded Turntrans-56.7131-178.7-24.334.1000112.5
1048G68.6Low73.2Confident8 Ų860.3 Ų60.38%0.08234%0.342CS..THydrogen-bonded Turntrans96.9-3.4-173.700000114.8P1046 V1058P1046-G1048 PolarHBondContact O-N 3.23Å; G1048-V1058 VanDerWaalsContact C-CG2 3.42Å; G1048-V1058 WeakPolarHBondContact O-CB 3.44Å; G1048-V1058 WeakPolarHBondContact O-CG2 3.45Å; G1048-V1058 PolarHBondContact O-N 2.92Å
1049F76Confident73.2Confident41 Ų4163.5 Ų63.518%0.1836%0.359CS..EExtended strand (participates in β ladder)trans-124147.1175.1-62.9-83.5000112.6N1029 C1045 P1046 V1056 D1057 I1076N1029-F1049 HydrophobicContact CB-CD1 3.94Å; N1029-F1049 HydrophobicContact CB-CD2 4.24Å; N1029-F1049 HydrophobicContact CB-CE1 3.97Å; N1029-F1049 HydrophobicContact CB-CE2 4.26Å; N1029-F1049 HydrophobicContact CB-CG 4.08Å; N1029-F1049 HydrophobicContact CB-CZ 4.12Å; C1045-F1049 HydrophobicContact CB-CB 4.44Å; C1045-F1049 WeakPolarHBondContact CB-O 3.43Å; P1046-F1049 HydrophobicContact CG-CD2 4.07Å; P1046-F1049 PolarHBondContact O-N 3.24Å; P1046-F1049 VanDerWaalsContact O-N 3.12Å; F1049-V1056 CarbonylContact C-O 3.55Å; F1049-V1056 VanDerWaalsContact CA-O 3.29Å; F1049-V1056 WeakPolarHBondContact CA-O 3.43Å; F1049-D1057 HydrophobicContact CE1-CB 4.41Å; F1049-I1076 HydrophobicContact CE2-CG2 3.82Å; F1049-I1076 HydrophobicContact CZ-CD1 4.49Å; F1049-I1076 HydrophobicContact CZ-CG1 4.42Å; F1049-I1076 HydrophobicContact CZ-CG2 3.76Å
1050M69.4Low73.5Confident99 Ų9962 Ų6249%0.48834%0.344SS..EExtended strand (participates in β ladder)trans-140.6179176.170.1164.780.600111C1054 E1055 V1056 V1058M1050-C1054 CarbonylContact O-C 3.54Å; M1050-E1055 PolarHBondContact O-N 2.99Å; M1050-V1056 HydrophobicContact CG-CB 4.09Å; M1050-V1056 HydrophobicContact CG-CG1 4.32Å; M1050-V1056 PolarHBondContact N-O 2.89Å; M1050-V1056 WeakPolarHBondContact O-CB 3.44Å; M1050-V1056 PolarHBondContact O-N 3.11Å; M1050-V1058 HydrophobicContact CB-CG2 3.96Å; M1050-V1058 HydrophobicContact CE-CB 4.14Å; M1050-V1058 HydrophobicContact CE-CG1 3.86Å; M1050-V1058 HydrophobicContact CE-CG2 3.71Å; M1050-V1058 HydrophobicContact CG-CG2 3.97Å
1051G67.5Low73.6Confident29 Ų2958 Ų5830%0.29932%0.324SS..SBendtrans99.7156.2-17100000111.3C1045 F1053 C1054C1045-G1051 PolarHBondContact SG-O 3.3Å; G1051-F1053 PolarHBondContact O-N 2.97Å; G1051-C1054 PolarHBondContact O-N 3.36Å; G1051-C1054 VanDerWaalsContact O-N 3.07Å
1052D73.1Confident73.3Confident138 Ų13861.3 Ų61.374%0.73835%0.351SS*.THydrogen-bonded Turntrans-67-21.2-172.3-60.3-39000112.4
1053F77.8Confident72.9Confident88 Ų8861.8 Ų61.839%0.38636%0.357SS..THydrogen-bonded Turntrans-116.113.1174.3-49.9-74000112.8F1028 F1041 G1051 E1055F1028-F1053 HydrophobicContact CD2-CB 3.95Å; F1028-F1053 HydrophobicContact CE2-CB 4.26Å; F1028-F1053 PolarHBondContact N-O 3.49Å; F1041-F1053 HydrophobicContact CE1-CE1 4.43Å; F1041-F1053 AromaticContact CE2-CD1 3.79Å; F1041-F1053 HydrophobicContact CE2-CD1 3.79Å; F1041-F1053 AromaticContact CE2-CE1 3.76Å; F1041-F1053 HydrophobicContact CE2-CE1 3.76Å; F1041-F1053 AromaticContact CZ-CD1 3.92Å; F1041-F1053 HydrophobicContact CZ-CD1 3.92Å; F1041-F1053 AromaticContact CZ-CE1 3.53Å; F1041-F1053 HydrophobicContact CZ-CE1 3.53Å; G1051-F1053 PolarHBondContact O-N 2.97Å; F1053-E1055 VanDerWaalsContact C-N 3.29Å; F1053-E1055 VanDerWaalsContact CA-OE2 3.32Å; F1053-E1055 WeakPolarHBondContact CA-OE2 3.05Å; F1053-E1055 WeakPolarHBondContact CB-OE2 3.36Å; F1053-E1055 PolarHBondContact N-OE2 2.94Å; F1053-E1055 PolarHBondContact O-N 3.31Å
1054C76.4Confident72.1Confident0 Ų064.7 Ų64.70%038%0.383CS..SBendtrans61.431.5-179.7-48.30000114.7N1029 A1031 C1045 M1050 G1051N1029-C1054 PolarHBondContact ND2-O 2.8Å; A1031-C1054 HydrophobicContact CB-CB 3.6Å; A1031-C1054 WeakPolarHBondContact CB-SG 3.41Å; C1045-C1054 WeakPolarHBondContact CA-SG 3.22Å; C1045-C1054 HydrophobicContact CB-CB 3.67Å; C1045-C1054 WeakPolarHBondContact CB-SG 3.42Å; C1045-C1054 PolarHBondContact N-SG 3.28Å; C1045-C1054 WeakPolarHBondContact SG-CA 2.99Å; C1045-C1054 WeakPolarHBondContact SG-CB 3.28Å; C1045-C1054 CovalentContact SG-SG 2.04Å; C1045-C1054 PolarHBondContact SG-SG 3.46Å; M1050-C1054 CarbonylContact O-C 3.54Å; G1051-C1054 PolarHBondContact O-N 3.36Å; G1051-C1054 VanDerWaalsContact O-N 3.07Å
1055E77.3Confident71.8Confident90 Ų9061.6 Ų61.642%0.42137%0.369SS..  trans-84.7-14.3-174.473.6-70.4170.500114.6F1028 M1050 F1053F1028-E1055 HydrophobicContact CB-CB 4.44Å; F1028-E1055 HydrophobicContact CD2-CB 4.12Å; F1028-E1055 HydrophobicContact CG-CB 4.49Å; M1050-E1055 PolarHBondContact O-N 2.99Å; F1053-E1055 VanDerWaalsContact C-N 3.29Å; F1053-E1055 VanDerWaalsContact CA-OE2 3.32Å; F1053-E1055 WeakPolarHBondContact CA-OE2 3.05Å; F1053-E1055 WeakPolarHBondContact CB-OE2 3.36Å; F1053-E1055 PolarHBondContact N-OE2 2.94Å; F1053-E1055 PolarHBondContact O-N 3.31Å
1056V72.8Confident71.8Confident68 Ų6860.6 Ų60.641%0.41236%0.362SS..EExtended strand (participates in β ladder)trans-108.1131.5-173.5-169.60000111.7F1049 M1050F1049-V1056 CarbonylContact C-O 3.55Å; F1049-V1056 VanDerWaalsContact CA-O 3.29Å; F1049-V1056 WeakPolarHBondContact CA-O 3.43Å; M1050-V1056 HydrophobicContact CG-CB 4.09Å; M1050-V1056 HydrophobicContact CG-CG1 4.32Å; M1050-V1056 PolarHBondContact N-O 2.89Å; M1050-V1056 WeakPolarHBondContact O-CB 3.44Å; M1050-V1056 PolarHBondContact O-N 3.11Å
1057D71.1Confident71.8Confident64 Ų6466.1 Ų66.134%0.34239%0.385SS..EExtended strand (participates in β ladder)trans-74.6139.4172.4-163-6.1000110.9F1049 N1059 I1076F1049-D1057 HydrophobicContact CE1-CB 4.41Å; D1057-N1059 PolarHBondContact O-N 3.44Å; D1057-I1076 WeakPolarHBondContact OD2-CG1 3.45Å
1058V70.1Confident71.7Confident36 Ų3668.8 Ų68.822%0.21839%0.393CS..  trans-86.1107.7-174.2176.30000110.3G1048 M1050 E1060G1048-V1058 VanDerWaalsContact C-CG2 3.42Å; G1048-V1058 WeakPolarHBondContact O-CB 3.44Å; G1048-V1058 WeakPolarHBondContact O-CG2 3.45Å; G1048-V1058 PolarHBondContact O-N 2.92Å; M1050-V1058 HydrophobicContact CB-CG2 3.96Å; M1050-V1058 HydrophobicContact CE-CB 4.14Å; M1050-V1058 HydrophobicContact CE-CG1 3.86Å; M1050-V1058 HydrophobicContact CE-CG2 3.71Å; M1050-V1058 HydrophobicContact CG-CG2 3.97Å; V1058-E1060 VanDerWaalsContact O-CD 3.24Å; V1058-E1060 PolarHBondContact O-N 3.46Å
1059N69Low71.8Confident72 Ų7273.5 Ų73.539%0.38543%0.425SS..  trans-71.896.5179.4-169.5-76.8000112.7D1057 C1061 C1062 D1074D1057-N1059 PolarHBondContact O-N 3.44Å; N1059-C1061 PolarHBondContact O-N 3.43Å; N1059-C1061 WeakPolarHBondContact OD1-CB 3.04Å; N1059-C1061 PolarHBondContact OD1-N 2.04Å; N1059-C1062 PolarHBondContact O-N 3.28Å; N1059-C1062 PolarHBondContact OD1-N 3.27Å; N1059-C1062 VanDerWaalsContact OD1-N 3.1Å; N1059-C1062 PolarHBondContact OD1-SG 3.12Å; N1059-D1074 VanDerWaalsContact CA-OD1 3.27Å; N1059-D1074 WeakPolarHBondContact CA-OD1 3.33Å; N1059-D1074 VanDerWaalsContact CA-OD2 3.32Å; N1059-D1074 WeakPolarHBondContact CA-OD2 3.39Å; N1059-D1074 WeakPolarHBondContact CB-OD2 2.94Å; N1059-D1074 VanDerWaalsContact CG-CG 3.48Å; N1059-D1074 VanDerWaalsContact CG-OD2 3.24Å; N1059-D1074 PolarHBondContact ND2-OD1 3.28Å; N1059-D1074 PolarHBondContact ND2-OD2 2.68Å
1060E72.6Confident71.8Confident38 Ų3872.3 Ų72.318%0.17842%0.423CS..G310 helixtrans-70.1-19.2179.8-72.2101.5-167.400113.2V1058 C1062 S1063 D1074 N1077 S1078 Y1079V1058-E1060 VanDerWaalsContact O-CD 3.24Å; V1058-E1060 PolarHBondContact O-N 3.46Å; E1060-C1062 VanDerWaalsContact C-N 3.26Å; E1060-C1062 PolarHBondContact O-N 3.03Å; E1060-S1063 PolarHBondContact O-N 2.8Å; E1060-S1063 PolarHBondContact O-OG 3.48Å; E1060-D1074 PolarHBondContact N-OD1 2.04Å; E1060-N1077 VanDerWaalsContact OE1-CA 3.31Å; E1060-N1077 WeakPolarHBondContact OE1-CA 3.1Å; E1060-S1078 WeakPolarHBondContact OE2-CA 3.21Å; E1060-S1078 PolarHBondContact OE2-N 3.44Å; E1060-Y1079 HydrophobicContact CB-CD1 4Å
1061C69.8Low72.2Confident22 Ų2270.9 Ų70.915%0.14942%0.42CS..G310 helixtrans-65.9-22175.3-73.80000114.4N1059 S1063 A1064 C1072 D1074N1059-C1061 PolarHBondContact O-N 3.43Å; N1059-C1061 WeakPolarHBondContact OD1-CB 3.04Å; N1059-C1061 PolarHBondContact OD1-N 2.04Å; C1061-S1063 PolarHBondContact O-N 2.89Å; C1061-A1064 PolarHBondContact O-N 3.48Å; C1061-A1064 VanDerWaalsContact O-N 3.07Å; C1061-C1072 WeakPolarHBondContact CA-SG 3.31Å; C1061-C1072 HydrophobicContact CB-CB 3.67Å; C1061-C1072 WeakPolarHBondContact CB-SG 3.06Å; C1061-C1072 WeakPolarHBondContact SG-CB 3.08Å; C1061-C1072 CovalentContact SG-SG 2.03Å; C1061-C1072 PolarHBondContact SG-SG 2.98Å; C1061-D1074 PolarHBondContact N-OD1 3.43Å; C1061-D1074 PolarHBondContact SG-N 2.96Å
1062C66.9Low72.8Confident112 Ų11271.2 Ų71.276%0.75742%0.417SS*.G310 helixtrans-61.3-23.7176.7-81.40000114N1059 E1060 A1064N1059-C1062 PolarHBondContact O-N 3.28Å; N1059-C1062 PolarHBondContact OD1-N 3.27Å; N1059-C1062 VanDerWaalsContact OD1-N 3.1Å; N1059-C1062 PolarHBondContact OD1-SG 3.12Å; E1060-C1062 VanDerWaalsContact C-N 3.26Å; E1060-C1062 PolarHBondContact O-N 3.03Å; C1062-A1064 PolarHBondContact O-N 3.12Å
1063S68.4Low73Confident92 Ų9269.4 Ų69.464%0.64340%0.404SS*.G310 helixtrans-76.72.2175.667.10000114.4E1060 C1061 P1065E1060-S1063 PolarHBondContact O-N 2.8Å; E1060-S1063 PolarHBondContact O-OG 3.48Å; C1061-S1063 PolarHBondContact O-N 2.89Å; S1063-P1065 WeakPolarHBondContact OG-CD 3.5Å
1064A63.1Low72.9Confident80 Ų8067.3 Ų67.366%0.66140%0.397SS*.  trans49.349.3-173.100000114.3C1061 C1062 C1066C1061-A1064 PolarHBondContact O-N 3.48Å; C1061-A1064 VanDerWaalsContact O-N 3.07Å; C1062-A1064 PolarHBondContact O-N 3.12Å; A1064-C1066 PolarHBondContact O-N 3.26Å
1065P74.1Confident72.8Confident33 Ų3370.7 Ų70.721%0.21442%0.415CS..  trans-73.4-14.1-171.333-37.2000113.6S1063 Y1079S1063-P1065 WeakPolarHBondContact OG-CD 3.5Å; P1065-Y1079 HydrophobicContact CB-CD1 4.44Å; P1065-Y1079 HydrophobicContact CB-CD2 4.16Å; P1065-Y1079 HydrophobicContact CB-CE1 3.91Å; P1065-Y1079 HydrophobicContact CB-CE2 3.59Å; P1065-Y1079 VanDerWaalsContact CB-CZ 3.46Å; P1065-Y1079 HydrophobicContact CG-CD1 3.98Å; P1065-Y1079 HydrophobicContact CG-CD2 3.58Å; P1065-Y1079 HydrophobicContact CG-CE1 3.97Å; P1065-Y1079 HydrophobicContact CG-CE2 3.57Å; P1065-Y1079 HydrophobicContact CG-CG 3.81Å
1066C75.5Confident72.5Confident20 Ų2071.4 Ų71.414%0.13542%0.42CS..  trans-86.7114.4-179.5-61.40000112.3A1064 A1070 C1072 C1081A1064-C1066 PolarHBondContact O-N 3.26Å; C1066-A1070 HydrophobicContact CB-CB 4.22Å; C1066-C1072 HydrophobicContact CB-CB 4.32Å; C1066-C1072 WeakPolarHBondContact SG-CB 3.2Å; C1066-C1081 WeakPolarHBondContact CA-SG 3.07Å; C1066-C1081 HydrophobicContact CB-CB 3.76Å; C1066-C1081 WeakPolarHBondContact CB-SG 3.48Å; C1066-C1081 WeakPolarHBondContact SG-CA 3.36Å; C1066-C1081 WeakPolarHBondContact SG-CB 3.37Å; C1066-C1081 CovalentContact SG-SG 2.03Å; C1066-C1081 PolarHBondContact SG-SG 3.07Å
1067Q75Confident72.3Confident157 Ų15772.6 Ų72.673%0.73442%0.424SS*.  trans-84.6171.4177.8-59.9-173.47.400112.4S1069 A1070Q1067-S1069 VanDerWaalsContact C-N 3.32Å; Q1067-S1069 PolarHBondContact O-N 3.31Å; Q1067-A1070 PolarHBondContact O-N 3.22Å
1068N71.6Confident72.4Confident157 Ų15772.1 Ų72.184%0.8443%0.426SS*.THydrogen-bonded Turntrans57.433.1175.3-57.6-39000115.8A1070N1068-A1070 PolarHBondContact O-N 3.03Å
1069S69.6Low72.8Confident108 Ų10875.5 Ų75.576%0.75544%0.436SS*.THydrogen-bonded Turntrans64.521.1177.8-45.50000115.1Q1067Q1067-S1069 VanDerWaalsContact C-N 3.32Å; Q1067-S1069 PolarHBondContact O-N 3.31Å
1070A76.4Confident73.4Confident15 Ų1574.9 Ų74.912%0.12443%0.434CS..PPolyproline II helixtrans-66.8145.2167.800000111C1066 Q1067 N1068 C1081 H1082C1066-A1070 HydrophobicContact CB-CB 4.22Å; Q1067-A1070 PolarHBondContact O-N 3.22Å; N1068-A1070 PolarHBondContact O-N 3.03Å; A1070-C1081 HydrophobicContact CB-CB 4.13Å; A1070-H1082 CarbonylContact C-O 3.57Å; A1070-H1082 WeakPolarHBondContact CA-O 3.44Å
1071V78.7Confident73.8Confident70 Ų7075.6 Ų75.642%0.42444%0.443SS..EExtended strand (participates in β ladder)trans-85.5122177.5-178.40000108.6H1082V1071-H1082 PolarHBondContact N-O 2.77Å; V1071-H1082 PolarHBondContact O-N 3.12Å
1072C78.4Confident74.4Confident36 Ų3678.8 Ų78.824%0.24346%0.455CS..EExtended strand (participates in β ladder)trans-76132.7175.6-165.60000110.6C1061 C1066C1061-C1072 WeakPolarHBondContact CA-SG 3.31Å; C1061-C1072 HydrophobicContact CB-CB 3.67Å; C1061-C1072 WeakPolarHBondContact CB-SG 3.06Å; C1061-C1072 WeakPolarHBondContact SG-CB 3.08Å; C1061-C1072 CovalentContact SG-SG 2.03Å; C1061-C1072 PolarHBondContact SG-SG 2.98Å; C1066-C1072 HydrophobicContact CB-CB 4.32Å; C1066-C1072 WeakPolarHBondContact SG-CB 3.2Å
1073Q79.2Confident74.8Confident99 Ų9978.7 Ų78.746%0.46345%0.454SS..EExtended strand (participates in β ladder)trans-113.3130.5165.9178-179.1-6.600108.8Y1079 V1080 H1082Q1073-Y1079 WeakPolarHBondContact O-CA 3.01Å; Q1073-V1080 PolarHBondContact N-O 3.03Å; Q1073-V1080 PolarHBondContact O-N 3.43Å; Q1073-H1082 PolarHBondContact OE1-NE2 2.99Å
1074D74.8Confident74.8Confident45 Ų4583.5 Ų83.524%0.24146%0.459CS..EExtended strand (participates in β ladder)trans-80.3145.9-179.8-148.446000111.5N1059 E1060 C1061N1059-D1074 VanDerWaalsContact CA-OD1 3.27Å; N1059-D1074 WeakPolarHBondContact CA-OD1 3.33Å; N1059-D1074 VanDerWaalsContact CA-OD2 3.32Å; N1059-D1074 WeakPolarHBondContact CA-OD2 3.39Å; N1059-D1074 WeakPolarHBondContact CB-OD2 2.94Å; N1059-D1074 VanDerWaalsContact CG-CG 3.48Å; N1059-D1074 VanDerWaalsContact CG-OD2 3.24Å; N1059-D1074 PolarHBondContact ND2-OD1 3.28Å; N1059-D1074 PolarHBondContact ND2-OD2 2.68Å; E1060-D1074 PolarHBondContact N-OD1 2.04Å; C1061-D1074 PolarHBondContact N-OD1 3.43Å; C1061-D1074 PolarHBondContact SG-N 2.96Å
1075L73.9Confident74.9Confident71 Ų7186.3 Ų86.337%0.37247%0.473SS..EExtended strand (participates in β ladder)trans-147155.7173.1-58.2169.3000108.1N1077 S1078 V1080L1075-N1077 PolarHBondContact O-N 3.34Å; L1075-S1078 CarbonylContact C-O 3.3Å; L1075-S1078 WeakPolarHBondContact CA-O 3.02Å; L1075-S1078 VanDerWaalsContact CB-O 3.29Å; L1075-S1078 WeakPolarHBondContact CB-O 3.28Å; L1075-S1078 PolarHBondContact N-O 3.15Å; L1075-S1078 PolarHBondContact O-N 2.84Å; L1075-S1078 VanDerWaalsContact O-N 3.09Å; L1075-V1080 HydrophobicContact CD1-CG2 3.67Å
1076I71.3Confident73.7Confident104 Ų10491.8 Ų91.853%0.53354%0.536SS..THydrogen-bonded Turntrans-54.6117.9177.1-62.8160000110.1F1049 D1057 S1078F1049-I1076 HydrophobicContact CE2-CG2 3.82Å; F1049-I1076 HydrophobicContact CZ-CD1 4.49Å; F1049-I1076 HydrophobicContact CZ-CG1 4.42Å; F1049-I1076 HydrophobicContact CZ-CG2 3.76Å; D1057-I1076 WeakPolarHBondContact OD2-CG1 3.45Å; I1076-S1078 PolarHBondContact O-N 3.02Å
1077N68.7Low73.6Confident93 Ų9395.4 Ų95.450%0.49756%0.556SS.*THydrogen-bonded Turntrans58.925.5178-164.234.1000114.4E1060 L1075E1060-N1077 VanDerWaalsContact OE1-CA 3.31Å; E1060-N1077 WeakPolarHBondContact OE1-CA 3.1Å; L1075-N1077 PolarHBondContact O-N 3.34Å
1078S72.4Confident73.6Confident54 Ų5492.2 Ų92.238%0.37855%0.547SS..EExtended strand (participates in β ladder)trans-168.4163.4176.957.90000114.2E1060 L1075 I1076E1060-S1078 WeakPolarHBondContact OE2-CA 3.21Å; E1060-S1078 PolarHBondContact OE2-N 3.44Å; L1075-S1078 CarbonylContact C-O 3.3Å; L1075-S1078 WeakPolarHBondContact CA-O 3.02Å; L1075-S1078 VanDerWaalsContact CB-O 3.29Å; L1075-S1078 WeakPolarHBondContact CB-O 3.28Å; L1075-S1078 PolarHBondContact N-O 3.15Å; L1075-S1078 PolarHBondContact O-N 2.84Å; L1075-S1078 VanDerWaalsContact O-N 3.09Å; I1076-S1078 PolarHBondContact O-N 3.02Å
1079Y78.3Confident73.7Confident108 Ų10888.6 Ų88.642%0.42453%0.53SS..EExtended strand (participates in β ladder)trans-132.3155.1175.364.6-87.3000112.8E1060 P1065 Q1073E1060-Y1079 HydrophobicContact CB-CD1 4Å; P1065-Y1079 HydrophobicContact CB-CD1 4.44Å; P1065-Y1079 HydrophobicContact CB-CD2 4.16Å; P1065-Y1079 HydrophobicContact CB-CE1 3.91Å; P1065-Y1079 HydrophobicContact CB-CE2 3.59Å; P1065-Y1079 VanDerWaalsContact CB-CZ 3.46Å; P1065-Y1079 HydrophobicContact CG-CD1 3.98Å; P1065-Y1079 HydrophobicContact CG-CD2 3.58Å; P1065-Y1079 HydrophobicContact CG-CE1 3.97Å; P1065-Y1079 HydrophobicContact CG-CE2 3.57Å; P1065-Y1079 HydrophobicContact CG-CG 3.81Å; Q1073-Y1079 WeakPolarHBondContact O-CA 3.01Å
1080V82.4Confident73.9Confident59 Ų5987.4 Ų87.436%0.35852%0.517SS..EExtended strand (participates in β ladder)trans-123.9128.1175.7170.70000110.4Q1073 L1075Q1073-V1080 PolarHBondContact N-O 3.03Å; Q1073-V1080 PolarHBondContact O-N 3.43Å; L1075-V1080 HydrophobicContact CD1-CG2 3.67Å
1081C82.1Confident73.7Confident52 Ų5291.9 Ų91.935%0.35154%0.542SS..EExtended strand (participates in β ladder)trans-96115.6177.6-58.10000111.6C1066 A1070C1066-C1081 WeakPolarHBondContact CA-SG 3.07Å; C1066-C1081 HydrophobicContact CB-CB 3.76Å; C1066-C1081 WeakPolarHBondContact CB-SG 3.48Å; C1066-C1081 WeakPolarHBondContact SG-CA 3.36Å; C1066-C1081 WeakPolarHBondContact SG-CB 3.37Å; C1066-C1081 CovalentContact SG-SG 2.03Å; C1066-C1081 PolarHBondContact SG-SG 3.07Å; A1070-C1081 HydrophobicContact CB-CB 4.13Å
1082H81.1Confident73.4Confident90 Ų9093.4 Ų93.442%0.41755%0.55SS..EExtended strand (participates in β ladder)trans-93.8107.1175.3-64-73000111.2A1070 V1071 Q1073A1070-H1082 CarbonylContact C-O 3.57Å; A1070-H1082 WeakPolarHBondContact CA-O 3.44Å; V1071-H1082 PolarHBondContact N-O 2.77Å; V1071-H1082 PolarHBondContact O-N 3.12Å; Q1073-H1082 PolarHBondContact OE1-NE2 2.99Å
1083C76.3Confident73.1Confident109 Ų10997.5 Ų97.574%0.73657%0.572SS**  trans-66.1137.6173.5-62.90000111.1
1084R67.9Low72.6Confident194 Ų19497.4 Ų97.473%0.73258%0.58SS**  trans-76.2145168.4-64.1-177.1179.9-170.40.6109.3G1086R1084-G1086 PolarHBondContact O-N 2.03Å; R1084-G1086 VanDerWaalsContact O-N 3.13Å
1085S65.3Low72.4Confident138 Ų138101.8 Ų101.897%0.96561%0.608SS**  trans-59.5112.4-173-48.20000113.2
1086G49.1Very low72.3Confident149 Ų149104.5 Ų104.5100%1.53663%0.63SS**  trans177.10178.400000110.9R1084R1084-G1086 PolarHBondContact O-N 2.03Å; R1084-G1086 VanDerWaalsContact O-N 3.13Å

Retrieved 1,086 of 1,086 residues in 436.4 ms (Link to these results)