A0A077ZDP0_TRITR Loading...

Major sperm protein

Central component in molecular interactions underlying sperm crawling. Forms an extensive filament system that extends from sperm villipoda, along the leading edge of the pseudopod.

AlphaFold DB , UniProt , Accession A0A077ZDP0, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 176 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
1M44.2Very low77.4Confident238 Ų23886.2 Ų86.2100%1.17249%0.493SS*.  0126.80-65.1175.9-168.800106E3M1-E3 PolarHBondContact O-N 3.13Å
2A58.6Low78.8Confident103 Ų10388.3 Ų88.385%0.85150%0.496SS*.  trans-69.9124.9175.200000107.7
3E59.1Low80.2Confident180 Ų18091 Ų9184%0.84150%0.499SS*.  trans-60.1137174.6-65.7-172.4130.300109.2M1 S5M1-E3 PolarHBondContact O-N 3.13Å; E3-S5 PolarHBondContact O-N 3.02Å
4P66.5Low81.3Confident95 Ų9584.6 Ų84.662%0.61746%0.463SS*.  trans-59.7115.4173.625.2-31.7000108.1
5S78.6Confident82.3Confident15 Ų1588.4 Ų88.411%0.10547%0.474CS..  trans-72.8147.2172.163.90000108.9E3 E7 S8 D9 F129E3-S5 PolarHBondContact O-N 3.02Å; S5-E7 PolarHBondContact O-N 2.83Å; S5-E7 VanDerWaalsContact O-N 3.12Å; S5-S8 WeakPolarHBondContact O-CB 3.39Å; S5-S8 PolarHBondContact O-N 2.92Å; S5-S8 PolarHBondContact OG-N 2.9Å; S5-D9 PolarHBondContact O-N 3.25Å; S5-F129 WeakPolarHBondContact OG-CD1 3.42Å; S5-F129 VanDerWaalsContact OG-CE1 3.31Å; S5-F129 WeakPolarHBondContact OG-CE1 3.22Å; S5-F129 WeakPolarHBondContact OG-CZ 3.47Å
6P84.6Confident83Confident99 Ų9984.6 Ų84.664%0.64346%0.455SS*.Hα-helixtrans-55.9-31.9176.722.4-33.8000112D9 V10P6-D9 PolarHBondContact O-N 3.18Å; P6-V10 VanDerWaalsContact O-CG2 3.32Å; P6-V10 WeakPolarHBondContact O-CG2 3.3Å; P6-V10 PolarHBondContact O-N 3.43Å
7E88.3Confident83.5Confident76 Ų7684.9 Ų84.936%0.35546%0.456SS..Hα-helixtrans-64.6-40.1175-61.6153.3108.300112S5 D9 V10 L11 V106 F129S5-E7 PolarHBondContact O-N 2.83Å; S5-E7 VanDerWaalsContact O-N 3.12Å; E7-D9 VanDerWaalsContact C-N 3.34Å; E7-D9 PolarHBondContact O-N 3.07Å; E7-V10 PolarHBondContact O-N 3.11Å; E7-L11 VanDerWaalsContact O-CG 3.27Å; E7-L11 WeakPolarHBondContact O-CG 3.17Å; E7-L11 PolarHBondContact O-N 3.19Å; E7-V106 HydrophobicContact CB-CG2 4.35Å; E7-V106 HydrophobicContact CG-CB 4.41Å; E7-F129 HydrophobicContact CB-CB 4.31Å; E7-F129 HydrophobicContact CB-CD2 4.24Å; E7-F129 HydrophobicContact CB-CG 4.45Å; E7-F129 WeakPolarHBondContact OE2-CD2 3.1Å; E7-F129 WeakPolarHBondContact OE2-CE2 3.07Å
8S89.8Confident83.8Confident44 Ų4481.7 Ų81.731%0.30844%0.441SS..Hα-helixtrans-63-42.2177.8-166.50000111.3S5 V10 L11 E12S5-S8 WeakPolarHBondContact O-CB 3.39Å; S5-S8 PolarHBondContact O-N 2.92Å; S5-S8 PolarHBondContact OG-N 2.9Å; S8-V10 VanDerWaalsContact C-N 3.31Å; S8-V10 PolarHBondContact O-N 3.12Å; S8-L11 PolarHBondContact O-N 3.43Å; S8-E12 PolarHBondContact O-N 3.18Å
9D91.7Very high84Confident82 Ų8282.9 Ų82.944%0.43946%0.456SS..Hα-helixtrans-64.5-36.1178.6-68-20.8000112.3S5 P6 E7S5-D9 PolarHBondContact O-N 3.25Å; P6-D9 PolarHBondContact O-N 3.18Å; E7-D9 VanDerWaalsContact C-N 3.34Å; E7-D9 PolarHBondContact O-N 3.07Å
10V94.3Very high84.3Confident12 Ų1280.2 Ų80.27%0.07344%0.443CS..Hα-helixtrans-65.2-50.1173.6170.30000110.3P6 E7 S8 E12 K13 T41 H43 I45 V106P6-V10 VanDerWaalsContact O-CG2 3.32Å; P6-V10 WeakPolarHBondContact O-CG2 3.3Å; P6-V10 PolarHBondContact O-N 3.43Å; E7-V10 PolarHBondContact O-N 3.11Å; S8-V10 VanDerWaalsContact C-N 3.31Å; S8-V10 PolarHBondContact O-N 3.12Å; V10-E12 VanDerWaalsContact C-N 3.27Å; V10-E12 PolarHBondContact O-N 2.91Å; V10-K13 PolarHBondContact O-N 3.32Å; V10-T41 HydrophobicContact CG1-CG2 4.02Å; V10-H43 HydrophobicContact CG1-CB 3.89Å; V10-H43 WeakPolarHBondContact CG2-CD2 3.42Å; V10-I45 HydrophobicContact CG1-CD1 3.84Å; V10-V106 HydrophobicContact CB-CG2 4.15Å; V10-V106 HydrophobicContact CG1-CG2 3.74Å
11L95.7Very high84.5Confident4 Ų476.4 Ų76.42%0.02142%0.423CS..Hα-helixtrans-63.4-32.9-178.1-65.6175.8000112.3E7 S8 K13 V14 I45 I104 V106 F129 K131E7-L11 VanDerWaalsContact O-CG 3.27Å; E7-L11 WeakPolarHBondContact O-CG 3.17Å; E7-L11 PolarHBondContact O-N 3.19Å; S8-L11 PolarHBondContact O-N 3.43Å; L11-K13 VanDerWaalsContact C-N 3.25Å; L11-K13 PolarHBondContact O-N 3.1Å; L11-V14 PolarHBondContact O-N 3.33Å; L11-I45 HydrophobicContact CD2-CD1 4.24Å; L11-I104 HydrophobicContact CB-CD1 4.41Å; L11-I104 HydrophobicContact CD2-CB 4.39Å; L11-I104 HydrophobicContact CD2-CD1 3.7Å; L11-I104 HydrophobicContact CD2-CG1 3.94Å; L11-V106 HydrophobicContact CD2-CG2 4.09Å; L11-V106 HydrophobicContact CG-CG2 4.26Å; L11-F129 HydrophobicContact CD1-CB 4.36Å; L11-K131 HydrophobicContact CB-CB 4.04Å; L11-K131 HydrophobicContact CB-CD 4.48Å; L11-K131 HydrophobicContact CD1-CB 4.48Å; L11-K131 WeakPolarHBondContact O-CD 3.34Å
12E95Very high86.6Confident112 Ų11270.4 Ų70.452%0.52339%0.387SS..Hα-helixtrans-63.9-30.5178.3-78.8-50.2132.800113.7S8 V10 K131S8-E12 PolarHBondContact O-N 3.18Å; V10-E12 VanDerWaalsContact C-N 3.27Å; V10-E12 PolarHBondContact O-N 2.91Å; E12-K131 PolarHBondContact O-NZ 3.12Å; E12-K131 VanDerWaalsContact O-NZ 3.16Å; E12-K131 IonicContact OE1-NZ 2.91Å; E12-K131 IonicContact OE2-NZ 3.66Å; E12-K131 PolarHBondContact OE2-NZ 3.42Å
13K96.1Very high87.9Confident123 Ų12365.6 Ų65.654%0.53535%0.347SS..Hα-helixtrans-75.2-23.5178.3-64.8173.2-174.4174.40113.4V10 L11 P40 T41V10-K13 PolarHBondContact O-N 3.32Å; L11-K13 VanDerWaalsContact C-N 3.25Å; L11-K13 PolarHBondContact O-N 3.1Å; K13-P40 HydrophobicContact CB-CG 4.21Å; K13-P40 VanDerWaalsContact O-CG 3.23Å; K13-P40 WeakPolarHBondContact O-CG 3.32Å; K13-T41 HydrophobicContact CB-CG2 3.78Å; K13-T41 HydrophobicContact CD-CG2 4.12Å
14V95.9Very high89.1Confident1 Ų157.2 Ų57.21%0.00631%0.308CS..  trans-69.9138.8179.3-176.10000109.7L11 L37 C38 T41 I45 I104 F133L11-V14 PolarHBondContact O-N 3.33Å; V14-L37 HydrophobicContact CG1-CD1 3.56Å; V14-L37 HydrophobicContact CG1-CG 4.37Å; V14-C38 WeakPolarHBondContact CA-O 3.34Å; V14-C38 WeakPolarHBondContact CG1-O 3.49Å; V14-T41 HydrophobicContact CG2-CG2 4.48Å; V14-I45 HydrophobicContact CG2-CD1 3.86Å; V14-I45 HydrophobicContact CG2-CG1 3.85Å; V14-I104 HydrophobicContact CB-CD1 3.56Å; V14-I104 HydrophobicContact CG1-CD1 3.6Å; V14-I104 HydrophobicContact CG2-CD1 4Å; V14-F133 WeakPolarHBondContact O-CZ 3.15Å
15K96Very high89.9Confident142 Ų14254.1 Ų54.162%0.61729%0.286SS*.EExtended strand (participates in β ladder)trans-132.3155.8-176.7-64.7-178.6-177.3-179.50111.8C38K15-C38 HydrophobicContact CB-CB 4.36Å; K15-C38 PolarHBondContact N-O 2.91Å; K15-C38 WeakPolarHBondContact O-CB 3.27Å; K15-C38 PolarHBondContact O-N 3.31Å
16V94.4Very high90.1Very high28 Ų2854 Ų5417%0.1729%0.285CS..EExtended strand (participates in β ladder)trans-118.3138.2170.5176.40000108.3C18 I35 R36 L37 I102 F133 I135V16-C18 VanDerWaalsContact C-N 3.29Å; V16-C18 HydrophobicContact CG1-CB 4.15Å; V16-C18 PolarHBondContact O-N 2.81Å; V16-I35 HydrophobicContact CG1-CG2 3.29Å; V16-R36 WeakPolarHBondContact CA-O 3.38Å; V16-L37 HydrophobicContact CG2-CD1 3.69Å; V16-I102 HydrophobicContact CG1-CD1 4.16Å; V16-I102 HydrophobicContact CG2-CD1 4.17Å; V16-F133 HydrophobicContact CB-CD1 4.25Å; V16-F133 HydrophobicContact CB-CG 4.22Å; V16-F133 HydrophobicContact CG2-CB 4.02Å; V16-F133 HydrophobicContact CG2-CD1 3.94Å; V16-F133 HydrophobicContact CG2-CD2 3.54Å; V16-F133 HydrophobicContact CG2-CE1 4.3Å; V16-F133 HydrophobicContact CG2-CE2 3.92Å; V16-F133 HydrophobicContact CG2-CG 3.55Å; V16-F133 HydrophobicContact CG2-CZ 4.29Å; V16-I135 HydrophobicContact CG1-CD1 3.96Å
17D90.7Very high90Very high89 Ų8952.4 Ų52.448%0.47627%0.274SS..SBendtrans-89.513-176.173.7-19.7000114.3R36D17-R36 HydrophobicContact CB-CB 4.23Å; D17-R36 VanDerWaalsContact CG-CB 3.43Å; D17-R36 PolarHBondContact N-O 2.64Å; D17-R36 WeakPolarHBondContact OD1-CA 3.26Å; D17-R36 PolarHBondContact OD1-N 2.72Å; D17-R36 WeakPolarHBondContact OD2-CB 3.49Å; D17-R36 WeakPolarHBondContact OD2-CD 3.19Å; D17-R36 WeakPolarHBondContact OD2-CG 3.23Å; D17-R36 PolarHBondContact OD2-N 3.42Å
18C89.2Confident89.7Confident27 Ų2755 Ų5518%0.18229%0.286CS..  trans-125.6119.4-174.4-177.50000110.2V16 S20 I35 I135V16-C18 VanDerWaalsContact C-N 3.29Å; V16-C18 HydrophobicContact CG1-CB 4.15Å; V16-C18 PolarHBondContact O-N 2.81Å; C18-S20 PolarHBondContact SG-O 3.05Å; C18-I35 HydrophobicContact CB-CB 4.36Å; C18-I35 HydrophobicContact CB-CD1 4.27Å; C18-I35 HydrophobicContact CB-CG1 3.92Å; C18-I35 HydrophobicContact CB-CG2 3.84Å; C18-I135 HydrophobicContact CB-CD1 4.27Å
19S87.7Confident89.5Confident105 Ų10554.1 Ų54.173%0.73428%0.277SS*.SBendtrans-91.7-29.8179.155.10000113.3P136S19-P136 VanDerWaalsContact O-CD 3.26Å; S19-P136 WeakPolarHBondContact O-CD 3.42Å
20S89.6Confident89.3Confident28 Ų2851.7 Ų51.720%0.19626%0.264CS..  trans-154.5153.4175.462.70000111.1C18 P136 E138C18-S20 PolarHBondContact SG-O 3.05Å; S20-P136 CarbonylContact C-O 3.57Å; S20-P136 WeakPolarHBondContact CA-O 3.2Å; S20-E138 WeakPolarHBondContact CB-OE1 3.41Å; S20-E138 PolarHBondContact OG-OE1 2.9Å
21L88.9Confident88.9Confident2 Ų251.6 Ų51.61%0.0126%0.262CS..EExtended strand (participates in β ladder)trans-103.8113.7176.6-75.8176.1000109.4T33 I35 I76 F78 L100 I135 P136 V137 E138L21-T33 HydrophobicContact CD2-CG2 3.6Å; L21-I35 HydrophobicContact CD2-CD1 3.9Å; L21-I35 HydrophobicContact CD2-CG1 4.36Å; L21-I76 HydrophobicContact CD1-CG2 4.44Å; L21-F78 HydrophobicContact CB-CZ 4.05Å; L21-F78 HydrophobicContact CD1-CE1 4.23Å; L21-F78 HydrophobicContact CD1-CZ 4.06Å; L21-F78 HydrophobicContact CD2-CZ 3.93Å; L21-F78 HydrophobicContact CG-CZ 4.23Å; L21-L100 HydrophobicContact CD1-CB 3.5Å; L21-L100 HydrophobicContact CD1-CD2 3.79Å; L21-L100 HydrophobicContact CD1-CG 4.17Å; L21-I135 HydrophobicContact CD1-CG2 4.36Å; L21-I135 HydrophobicContact CG-CG2 3.79Å; L21-P136 PolarHBondContact N-O 3.39Å; L21-V137 HydrophobicContact CB-CG2 4.13Å; L21-V137 HydrophobicContact CD1-CG2 4.29Å; L21-V137 CarbonylContact O-C 3.6Å; L21-V137 WeakPolarHBondContact O-CA 3.33Å; L21-E138 PolarHBondContact O-N 2.96Å
22R87.9Confident88.6Confident112 Ų11252.6 Ų52.642%0.42327%0.269SS..EExtended strand (participates in β ladder)trans-95.5121.6179-52.6-176.8101.2-158.6-10.4108.9E138 V140 E146 L150R22-E138 CarbonylContact C-O 3.52Å; R22-E138 WeakPolarHBondContact CA-O 3.39Å; R22-E138 HydrophobicContact CG-CB 4.39Å; R22-E138 IonicContact NE-OE2 2.78Å; R22-E138 PolarHBondContact NE-OE2 3.31Å; R22-E138 VanDerWaalsContact NE-OE2 3.15Å; R22-V140 HydrophobicContact CB-CG2 3.97Å; R22-E146 WeakPolarHBondContact CD-OE1 3.45Å; R22-E146 IonicContact CZ-OE1 3.93Å; R22-E146 IonicContact CZ-OE2 2.81Å; R22-E146 IonicContact NE-OE1 3.95Å; R22-E146 PolarHBondContact NE-OE1 2.92Å; R22-E146 VanDerWaalsContact NE-OE1 3.1Å; R22-E146 IonicContact NE-OE2 3.67Å; R22-E146 IonicContact NH1-OE1 2.77Å; R22-E146 PolarHBondContact NH1-OE1 3.14Å; R22-E146 IonicContact NH1-OE2 3.58Å; R22-E146 PolarHBondContact NH1-OE2 3.47Å; R22-E146 VanDerWaalsContact NH2-CD 3.27Å; R22-E146 IonicContact NH2-OE1 2.72Å; R22-E146 PolarHBondContact NH2-OE1 3.37Å; R22-E146 IonicContact NH2-OE2 3.62Å; R22-E146 PolarHBondContact NH2-OE2 3.21Å; R22-L150 HydrophobicContact CB-CD1 4.05Å
23I85.6Confident88.3Confident2 Ų249.5 Ų49.51%0.0126%0.258CS..EExtended strand (participates in β ladder)trans-124131.8-174.3-53.9175.8000109.1V57 F78 V137 E138 Y139 V140I23-V57 HydrophobicContact CD1-CG2 4.01Å; I23-F78 HydrophobicContact CD1-CD1 3.16Å; I23-F78 HydrophobicContact CD1-CE1 3.14Å; I23-F78 HydrophobicContact CD1-CG 3.94Å; I23-F78 HydrophobicContact CD1-CZ 3.93Å; I23-F78 HydrophobicContact CG1-CD1 3.53Å; I23-F78 HydrophobicContact CG1-CD2 4.1Å; I23-F78 HydrophobicContact CG1-CE1 3.38Å; I23-F78 HydrophobicContact CG1-CE2 3.97Å; I23-F78 HydrophobicContact CG1-CG 3.87Å; I23-F78 HydrophobicContact CG1-CZ 3.62Å; I23-F78 HydrophobicContact CG2-CB 4.07Å; I23-F78 HydrophobicContact CG2-CD1 4.29Å; I23-F78 HydrophobicContact CG2-CG 4.05Å; I23-V137 HydrophobicContact CD1-CB 4.4Å; I23-V137 HydrophobicContact CD1-CG1 3.24Å; I23-V137 HydrophobicContact CD1-CG2 4.31Å; I23-V137 HydrophobicContact CG1-CG1 3.97Å; I23-E138 PolarHBondContact N-O 2.98Å; I23-Y139 CarbonylContact O-C 3.6Å; I23-Y139 WeakPolarHBondContact O-CA 3.27Å; I23-V140 PolarHBondContact O-N 3.41Å
24V85.1Confident88.1Confident3 Ų348.9 Ų48.92%0.01826%0.255CS..EExtended strand (participates in β ladder)trans-97.9127.7161.2-170.30000107.8S26 Q31 V140 P142 A147 L150V24-S26 PolarHBondContact O-N 2.89Å; V24-Q31 PolarHBondContact O-NE2 3.37Å; V24-Q31 PolarHBondContact O-OE1 3.31Å; V24-V140 HydrophobicContact CG2-CB 4.01Å; V24-V140 HydrophobicContact CG2-CG1 4.15Å; V24-P142 HydrophobicContact CG1-CB 4.05Å; V24-A147 HydrophobicContact CB-CB 4.32Å; V24-A147 HydrophobicContact CG1-CB 3.85Å; V24-A147 VanDerWaalsContact CG2-CA 3.48Å; V24-A147 HydrophobicContact CG2-CB 3.47Å; V24-A147 VanDerWaalsContact CG2-CB 3.47Å; V24-L150 HydrophobicContact CG2-CB 4.09Å; V24-L150 HydrophobicContact CG2-CD1 3.86Å
25L82.6Confident87.9Confident31 Ų3148.8 Ų48.816%0.16226%0.255CS..  trans-69.8124.4170.4-65.4175.1000108.7L56 V81 E87 F88 Y139L25-L56 HydrophobicContact CD2-CD1 4.4Å; L25-L56 HydrophobicContact CD2-CD2 3.9Å; L25-V81 HydrophobicContact CD2-CG2 4.16Å; L25-E87 WeakPolarHBondContact CD1-O 3.46Å; L25-F88 HydrophobicContact CB-CD1 4.26Å; L25-F88 HydrophobicContact CB-CE1 3.69Å; L25-F88 HydrophobicContact CB-CZ 4.1Å; L25-F88 HydrophobicContact CD1-CD1 4.38Å; L25-Y139 HydrophobicContact CD1-CD1 4.3Å; L25-Y139 HydrophobicContact CD2-CD1 4.27Å; L25-Y139 HydrophobicContact CD2-CE1 4.08Å; L25-Y139 HydrophobicContact CG-CD1 4.11Å; L25-Y139 HydrophobicContact CG-CE1 4.38Å
26S83Confident87.8Confident12 Ų1245.8 Ų45.88%0.08424%0.239CC..  trans-124.1143.3179.5179.50000110.2V24 E28 E29 K80 V81V24-S26 PolarHBondContact O-N 2.89Å; S26-E28 PolarHBondContact OG-N 2.96Å; S26-E28 VanDerWaalsContact OG-N 3.16Å; S26-E29 WeakPolarHBondContact CB-O 3.5Å; S26-E29 PolarHBondContact OG-N 3.13Å; S26-K80 CarbonylContact O-C 3.52Å; S26-K80 WeakPolarHBondContact O-CA 3.29Å; S26-K80 WeakPolarHBondContact O-CB 3.47Å; S26-V81 PolarHBondContact O-N 3.34Å
27T82.5Confident87.9Confident66 Ų6644.4 Ų44.441%0.40523%0.231SC..SBendtrans-89.6-15.9171.352.50000112.7V81 P83 F88T27-V81 VanDerWaalsContact CA-O 3.32Å; T27-V81 WeakPolarHBondContact CA-O 3.11Å; T27-V81 WeakPolarHBondContact CG2-O 3.35Å; T27-P83 HydrophobicContact CG2-CB 4.18Å; T27-F88 HydrophobicContact CG2-CE2 3.56Å; T27-F88 HydrophobicContact CG2-CZ 3.51Å
28E83Confident88.1Confident131 Ų13141.4 Ų41.461%0.61222%0.217SC*.SBendtrans-103.2-43-167.6-58.9-171.415900112.2S26 K80 R155S26-E28 PolarHBondContact OG-N 2.96Å; S26-E28 VanDerWaalsContact OG-N 3.16Å; E28-K80 VanDerWaalsContact O-CD 3.23Å; E28-K80 WeakPolarHBondContact O-CD 3.5Å; E28-K80 PolarHBondContact O-NZ 2.74Å; E28-R155 IonicContact OE2-NH2 2.98Å
29E84.7Confident88.5Confident24 Ų2440.1 Ų40.111%0.11221%0.208CC..  trans-136.4145.6-165.862.5-172.1-161.200113.1S26 Q151 R155S26-E29 WeakPolarHBondContact CB-O 3.5Å; S26-E29 PolarHBondContact OG-N 3.13Å; E29-Q151 VanDerWaalsContact OE1-CB 3.3Å; E29-Q151 WeakPolarHBondContact OE1-CB 3.47Å; E29-R155 IonicContact OE1-NE 3.67Å; E29-R155 WeakPolarHBondContact OE2-CG 3.31Å; E29-R155 IonicContact OE2-CZ 2.78Å; E29-R155 IonicContact OE2-NE 3.69Å; E29-R155 PolarHBondContact OE2-NE 3.16Å; E29-R155 IonicContact OE2-NH2 3.42Å
30D87.2Confident88.9Confident31 Ų3137.8 Ų37.817%0.16619%0.19CC..  trans-74.7145.6169.9-71.9-4000109R77 F78 K79 K80D30-R77 HydrophobicContact CB-CG 4.25Å; D30-R77 WeakPolarHBondContact OD2-CD 3.35Å; D30-R77 IonicContact OD2-CZ 3.86Å; D30-R77 IonicContact OD2-NE 3.71Å; D30-R77 IonicContact OD2-NH1 3.89Å; D30-R77 PolarHBondContact OD2-NH1 2.91Å; D30-F78 CarbonylContact C-O 3.6Å; D30-F78 VanDerWaalsContact CA-O 3.3Å; D30-F78 WeakPolarHBondContact CA-O 3.36Å; D30-K79 WeakPolarHBondContact OD1-CA 3.15Å; D30-K80 PolarHBondContact OD1-N 3.08Å
31Q87.4Confident89.1Confident10 Ų1036.7 Ų36.75%0.04718%0.183CC..EExtended strand (participates in β ladder)trans-100.7140.5167.6-77.2160.338.100110.2V24 R77 F78 A154V24-Q31 PolarHBondContact O-NE2 3.37Å; V24-Q31 PolarHBondContact O-OE1 3.31Å; Q31-R77 CarbonylContact O-C 3.54Å; Q31-R77 WeakPolarHBondContact O-CA 3.15Å; Q31-F78 HydrophobicContact CB-CB 4.14Å; Q31-F78 HydrophobicContact CB-CD2 3.84Å; Q31-F78 HydrophobicContact CB-CG 4.48Å; Q31-F78 PolarHBondContact N-O 3.2Å; Q31-F78 PolarHBondContact O-N 2.88Å; Q31-A154 HydrophobicContact CB-CB 4.41Å; Q31-A154 HydrophobicContact CG-CB 3.87Å
32V88.8Confident89.4Confident26 Ų2642.1 Ų42.116%0.15821%0.211CC..EExtended strand (participates in β ladder)trans-124.4128.4175.4-177.20000108.7L75 I76 R77V32-L75 HydrophobicContact CG1-CB 4.32Å; V32-L75 HydrophobicContact CG1-CD2 3.98Å; V32-I76 CarbonylContact C-O 3.6Å; V32-I76 WeakPolarHBondContact CA-O 3.27Å; V32-R77 HydrophobicContact CG2-CG 4.41Å
33T88.8Confident89.7Confident47 Ų4740.5 Ų40.529%0.28821%0.208SC..EExtended strand (participates in β ladder)trans-122.2158.6172.1-169.50000110.8L21 L75 I76 F78L21-T33 HydrophobicContact CD2-CG2 3.6Å; T33-L75 WeakPolarHBondContact O-CA 3.29Å; T33-I76 HydrophobicContact CG2-CB 3.8Å; T33-I76 HydrophobicContact CG2-CG1 4.44Å; T33-I76 HydrophobicContact CG2-CG2 4.48Å; T33-I76 PolarHBondContact N-O 2.69Å; T33-I76 PolarHBondContact O-N 3.28Å; T33-F78 HydrophobicContact CG2-CE2 3.47Å; T33-F78 VanDerWaalsContact CG2-CE2 3.47Å; T33-F78 HydrophobicContact CG2-CZ 3.79Å
34K90.5Very high90.1Very high109 Ų10942.7 Ų42.747%0.47422%0.22SC..EExtended strand (participates in β ladder)trans-111.2131.8-179.2-75.4172.9175.9178.20109.2L75 F157K34-L75 HydrophobicContact CD-CD2 4.29Å; K34-L75 HydrophobicContact CG-CD2 3.49Å; K34-L75 VanDerWaalsContact CG-CD2 3.49Å; K34-F157 HydrophobicContact CD-CE1 4.21Å; K34-F157 HydrophobicContact CD-CZ 3.97Å; K34-F157 HydrophobicContact CG-CZ 4.48Å
35I92.8Very high90.6Very high0 Ų042.6 Ų42.60%022%0.219CC..EExtended strand (participates in β ladder)trans-119.9128.5169.6-58.3179.4000107.6V16 C18 L21 L74 I76 L100 I102 I135V16-I35 HydrophobicContact CG1-CG2 3.29Å; C18-I35 HydrophobicContact CB-CB 4.36Å; C18-I35 HydrophobicContact CB-CD1 4.27Å; C18-I35 HydrophobicContact CB-CG1 3.92Å; C18-I35 HydrophobicContact CB-CG2 3.84Å; L21-I35 HydrophobicContact CD2-CD1 3.9Å; L21-I35 HydrophobicContact CD2-CG1 4.36Å; I35-L74 HydrophobicContact CB-CB 4.33Å; I35-L74 PolarHBondContact N-O 3.26Å; I35-L74 WeakPolarHBondContact O-CB 3.35Å; I35-L74 PolarHBondContact O-N 3.02Å; I35-I76 HydrophobicContact CD1-CD1 4.29Å; I35-I76 HydrophobicContact CD1-CG1 3.58Å; I35-I76 HydrophobicContact CG1-CG1 4Å; I35-L100 HydrophobicContact CD1-CD2 3.84Å; I35-I102 HydrophobicContact CD1-CD1 4.37Å; I35-I102 HydrophobicContact CG2-CD1 3.91Å; I35-I135 HydrophobicContact CD1-CD1 3.73Å; I35-I135 HydrophobicContact CG2-CD1 4.46Å
36R94.1Very high91.3Very high78 Ų7841.1 Ų41.129%0.29421%0.211SC..EExtended strand (participates in β ladder)trans-89.4124.2170-56.9174.670.6172.810.5109.8V16 D17 G72 E170V16-R36 WeakPolarHBondContact CA-O 3.38Å; D17-R36 HydrophobicContact CB-CB 4.23Å; D17-R36 VanDerWaalsContact CG-CB 3.43Å; D17-R36 PolarHBondContact N-O 2.64Å; D17-R36 WeakPolarHBondContact OD1-CA 3.26Å; D17-R36 PolarHBondContact OD1-N 2.72Å; D17-R36 WeakPolarHBondContact OD2-CB 3.49Å; D17-R36 WeakPolarHBondContact OD2-CD 3.19Å; D17-R36 WeakPolarHBondContact OD2-CG 3.23Å; D17-R36 PolarHBondContact OD2-N 3.42Å; R36-G72 WeakPolarHBondContact CA-O 3.32Å; R36-E170 IonicContact CZ-OE1 2.89Å; R36-E170 IonicContact NH1-OE1 2.68Å; R36-E170 VanDerWaalsContact NH2-CD 3.33Å; R36-E170 IonicContact NH2-OE1 3.99Å; R36-E170 PolarHBondContact NH2-OE1 2.87Å; R36-E170 IonicContact NH2-OE2 3.72Å
37L95.7Very high91.9Very high0 Ų040.9 Ų40.90%021%0.209CC..EExtended strand (participates in β ladder)trans-96.1104.2165.2178.859.7000108.4V14 V16 F47 V66 A71 G72 L74 I102 I104 F133V14-L37 HydrophobicContact CG1-CD1 3.56Å; V14-L37 HydrophobicContact CG1-CG 4.37Å; V16-L37 HydrophobicContact CG2-CD1 3.69Å; L37-F47 HydrophobicContact CD2-CB 3.69Å; L37-F47 HydrophobicContact CD2-CD1 4.15Å; L37-F47 HydrophobicContact CD2-CG 4.07Å; L37-V66 HydrophobicContact CB-CG2 4.33Å; L37-V66 HydrophobicContact CD2-CG2 3.69Å; L37-V66 HydrophobicContact CG-CG2 4.04Å; L37-A71 CarbonylContact O-C 3.46Å; L37-A71 WeakPolarHBondContact O-CA 3.4Å; L37-G72 PolarHBondContact N-O 2.93Å; L37-G72 PolarHBondContact O-N 3Å; L37-L74 HydrophobicContact CB-CD1 4.09Å; L37-L74 HydrophobicContact CB-CG 4.37Å; L37-I102 HydrophobicContact CD2-CG2 4.42Å; L37-I104 HydrophobicContact CD1-CG2 4.09Å; L37-I104 HydrophobicContact CD2-CG2 3.9Å; L37-F133 HydrophobicContact CD1-CE2 4.4Å
38C96.1Very high92.5Very high26 Ų2639.9 Ų39.918%0.17620%0.199CC..EExtended strand (participates in β ladder)trans-88.5113.3-174.2-70.50000110.8V14 K15 P40 M172V14-C38 WeakPolarHBondContact CA-O 3.34Å; V14-C38 WeakPolarHBondContact CG1-O 3.49Å; K15-C38 HydrophobicContact CB-CB 4.36Å; K15-C38 PolarHBondContact N-O 2.91Å; K15-C38 WeakPolarHBondContact O-CB 3.27Å; K15-C38 PolarHBondContact O-N 3.31Å; C38-P40 WeakPolarHBondContact O-CD 3.35Å; C38-M172 VanDerWaalsContact CA-CE 3.42Å; C38-M172 HydrophobicContact CB-CE 3.42Å; C38-M172 VanDerWaalsContact CB-CE 3.42Å
39N96.7Very high93Very high0 Ų034.5 Ų34.50%017%0.174CC..EExtended strand (participates in β ladder)trans-105.691.9173.7179.618.6000111T41 H43 I45 V66 R67 M69 R70N39-T41 PolarHBondContact O-N 3.06Å; N39-T41 WeakPolarHBondContact OD1-CB 3.22Å; N39-T41 PolarHBondContact OD1-N 3.32Å; N39-T41 VanDerWaalsContact OD1-N 3.1Å; N39-T41 PolarHBondContact OD1-OG1 3.4Å; N39-H43 PolarHBondContact ND2-O 3.3Å; N39-I45 HydrophobicContact CB-CG1 4.21Å; N39-I45 VanDerWaalsContact CG-CG1 3.5Å; N39-I45 WeakPolarHBondContact ND2-CG1 3.31Å; N39-V66 HydrophobicContact CB-CB 4.29Å; N39-V66 HydrophobicContact CB-CG1 3.65Å; N39-V66 PolarHBondContact ND2-O 3.12Å; N39-R67 PolarHBondContact ND2-O 3.38Å; N39-M69 CarbonylContact O-C 3.59Å; N39-M69 WeakPolarHBondContact O-CA 3.4Å; N39-M69 PolarHBondContact O-N 3.33Å; N39-M69 VanDerWaalsContact O-N 3.11Å; N39-R70 WeakPolarHBondContact CB-O 3.48Å; N39-R70 PolarHBondContact N-O 3.17Å; N39-R70 PolarHBondContact O-N 2.78Å
40P95.8Very high93.4Very high56 Ų5638 Ų3836%0.36419%0.189SC..  trans-83.915.917637.4-38.2000112.9K13 C38 M69K13-P40 HydrophobicContact CB-CG 4.21Å; K13-P40 VanDerWaalsContact O-CG 3.23Å; K13-P40 WeakPolarHBondContact O-CG 3.32Å; C38-P40 WeakPolarHBondContact O-CD 3.35Å; P40-M69 VanDerWaalsContact O-SD 3.37Å
41T95Very high93.5Very high5 Ų537.7 Ų37.73%0.03119%0.189CC..SBendtrans-102.1166.3-176.479.20000111.3V10 K13 V14 N39 H43 P68 M69V10-T41 HydrophobicContact CG1-CG2 4.02Å; K13-T41 HydrophobicContact CB-CG2 3.78Å; K13-T41 HydrophobicContact CD-CG2 4.12Å; V14-T41 HydrophobicContact CG2-CG2 4.48Å; N39-T41 PolarHBondContact O-N 3.06Å; N39-T41 WeakPolarHBondContact OD1-CB 3.22Å; N39-T41 PolarHBondContact OD1-N 3.32Å; N39-T41 VanDerWaalsContact OD1-N 3.1Å; N39-T41 PolarHBondContact OD1-OG1 3.4Å; T41-H43 PolarHBondContact OG1-N 2.98Å; T41-H43 PolarHBondContact OG1-O 3.23Å; T41-P68 CarbonylContact O-C 3.49Å; T41-P68 VanDerWaalsContact O-CA 3.22Å; T41-P68 WeakPolarHBondContact O-CA 3.11Å; T41-P68 WeakPolarHBondContact O-CB 3.35Å; T41-M69 PolarHBondContact O-N 3.16Å
42D93.9Very high93.6Very high115 Ų11539.8 Ų39.862%0.61520%0.203SC*.SBendtrans-81.30.4171.756.5-27.2000113.5P68D42-P68 VanDerWaalsContact O-CG 3.3Å; D42-P68 WeakPolarHBondContact O-CG 3.21Å
43H93.9Very high93.4Very high78 Ų7840.8 Ų40.836%0.36120%0.204SC..SBendtrans-102.1153.4180-65.1-88.7000112.3V10 N39 T41V10-H43 HydrophobicContact CG1-CB 3.89Å; V10-H43 WeakPolarHBondContact CG2-CD2 3.42Å; N39-H43 PolarHBondContact ND2-O 3.3Å; T41-H43 PolarHBondContact OG1-N 2.98Å; T41-H43 PolarHBondContact OG1-O 3.23Å
44I94.7Very high93.3Very high49 Ų4942.3 Ų42.325%0.25122%0.215SC..  trans-74.1137.8166.6-65.5168.9000108.4F65 P68 P107 L113I44-F65 HydrophobicContact CG2-CB 3.99Å; I44-F65 HydrophobicContact CG2-CD1 3.81Å; I44-F65 HydrophobicContact CG2-CG 4.25Å; I44-P68 HydrophobicContact CG1-CG 4.26Å; I44-P107 HydrophobicContact CB-CG 4.46Å; I44-P107 HydrophobicContact CG2-CG 4.17Å; I44-P107 WeakPolarHBondContact O-CD 3.46Å; I44-L113 HydrophobicContact CD1-CD1 3.63Å; I44-L113 HydrophobicContact CD1-CD2 3.85Å; I44-L113 HydrophobicContact CD1-CG 4.38Å; I44-L113 HydrophobicContact CG2-CD2 4.06Å
45I96Very high92.9Very high0 Ų043.2 Ų43.20%023%0.225CC..EExtended strand (participates in β ladder)trans-112.2119.9175.9-58.1-61.6000109V10 L11 V14 N39 F65 V66 I104 V106V10-I45 HydrophobicContact CG1-CD1 3.84Å; L11-I45 HydrophobicContact CD2-CD1 4.24Å; V14-I45 HydrophobicContact CG2-CD1 3.86Å; V14-I45 HydrophobicContact CG2-CG1 3.85Å; N39-I45 HydrophobicContact CB-CG1 4.21Å; N39-I45 VanDerWaalsContact CG-CG1 3.5Å; N39-I45 WeakPolarHBondContact ND2-CG1 3.31Å; I45-F65 CarbonylContact O-C 3.58Å; I45-F65 VanDerWaalsContact O-CA 3.28Å; I45-F65 WeakPolarHBondContact O-CA 3.48Å; I45-V66 PolarHBondContact N-O 3.36Å; I45-V66 PolarHBondContact O-N 3.27Å; I45-I104 HydrophobicContact CG2-CB 3.74Å; I45-I104 HydrophobicContact CG2-CD1 4.36Å; I45-I104 HydrophobicContact CG2-CG2 3.94Å; I45-V106 HydrophobicContact CD1-CG2 4.24Å
46A96Very high92.4Very high0 Ų043.5 Ų43.50%023%0.226CC..EExtended strand (participates in β ladder)trans-80.4139168.600000109G64 F65 I104 A105 P107 V119 W120A46-G64 CarbonylContact C-O 3.55Å; A46-G64 WeakPolarHBondContact CA-O 3.36Å; A46-F65 HydrophobicContact CB-CD1 3.83Å; A46-F65 HydrophobicContact CB-CE1 3.77Å; A46-I104 VanDerWaalsContact O-CA 3.25Å; A46-I104 WeakPolarHBondContact O-CA 3.42Å; A46-A105 PolarHBondContact N-O 2.76Å; A46-A105 PolarHBondContact O-N 2.87Å; A46-P107 HydrophobicContact CB-CB 4.31Å; A46-P107 HydrophobicContact CB-CG 4.39Å; A46-V119 HydrophobicContact CB-CB 4.46Å; A46-V119 HydrophobicContact CB-CG1 3.87Å; A46-V119 HydrophobicContact CB-CG2 4.28Å; A46-W120 HydrophobicContact CB-CZ2 4.15Å
47F95.6Very high91.9Very high8 Ų840 Ų404%0.03521%0.213CC..EExtended strand (participates in β ladder)trans-125.9153.4174.773.6-93.9000112.2L37 I49 R61 M63 G64 V66 L74 I102 V103 I104 W120L37-F47 HydrophobicContact CD2-CB 3.69Å; L37-F47 HydrophobicContact CD2-CD1 4.15Å; L37-F47 HydrophobicContact CD2-CG 4.07Å; F47-I49 HydrophobicContact CD2-CG1 4.12Å; F47-I49 HydrophobicContact CE2-CD1 4.23Å; F47-I49 HydrophobicContact CE2-CG1 4.28Å; F47-R61 HydrophobicContact CZ-CB 4.41Å; F47-M63 VanDerWaalsContact O-CA 3.27Å; F47-M63 WeakPolarHBondContact O-CA 3.32Å; F47-G64 VanDerWaalsContact CD1-O 3.32Å; F47-G64 WeakPolarHBondContact CD1-O 3.35Å; F47-G64 VanDerWaalsContact CE1-CA 3.44Å; F47-G64 PolarHBondContact N-O 2.84Å; F47-G64 PolarHBondContact O-N 2.79Å; F47-G64 VanDerWaalsContact O-N 3.08Å; F47-V66 HydrophobicContact CD1-CG2 4.02Å; F47-V66 HydrophobicContact CE1-CG2 4.32Å; F47-L74 HydrophobicContact CD1-CD2 4.37Å; F47-L74 HydrophobicContact CD2-CD1 4.46Å; F47-L74 HydrophobicContact CD2-CD2 4.01Å; F47-L74 HydrophobicContact CE1-CD2 3.84Å; F47-L74 HydrophobicContact CE2-CD2 3.47Å; F47-L74 VanDerWaalsContact CE2-CD2 3.47Å; F47-L74 HydrophobicContact CG-CD2 4.45Å; F47-L74 HydrophobicContact CZ-CD2 3.36Å; F47-I102 HydrophobicContact CB-CG2 4.47Å; F47-V103 CarbonylContact C-O 3.59Å; F47-V103 VanDerWaalsContact CA-O 3.26Å; F47-V103 WeakPolarHBondContact CA-O 3.38Å; F47-I104 HydrophobicContact CB-CG2 4.11Å; F47-W120 PolarHBondContact O-NE1 2.99Å
48K95Very high91.3Very high44 Ų4442 Ų4219%0.19123%0.226CC..EExtended strand (participates in β ladder)trans-140.2133.7169.1177171.5-178.8174.50110.3P62 M63 V103 W120K48-P62 CarbonylContact C-O 3.49Å; K48-P62 WeakPolarHBondContact CA-O 3.48Å; K48-M63 HydrophobicContact CB-CG 3.86Å; K48-M63 HydrophobicContact CD-CG 4.06Å; K48-M63 HydrophobicContact CD-SD 4.05Å; K48-M63 HydrophobicContact CG-CG 3.67Å; K48-M63 HydrophobicContact CG-SD 4.32Å; K48-V103 PolarHBondContact N-O 3.14Å; K48-V103 PolarHBondContact O-N 3.38Å; K48-W120 HydrophobicContact CB-CD2 3.92Å; K48-W120 HydrophobicContact CB-CE3 4.43Å; K48-W120 HydrophobicContact CB-CG 4.34Å; K48-W120 HydrophobicContact CB-CH2 4.34Å; K48-W120 HydrophobicContact CB-CZ2 3.82Å; K48-W120 HydrophobicContact CD-CB 4.34Å; K48-W120 HydrophobicContact CD-CD2 4.11Å; K48-W120 HydrophobicContact CD-CE3 4.46Å; K48-W120 HydrophobicContact CD-CG 4.04Å
49I94.2Very high90.6Very high18 Ų1841.3 Ų41.39%0.09222%0.222CC..EExtended strand (participates in β ladder)trans-98.4131.5178.9-55.3178.9000108.7F47 R61 P62 L74 I76 L100F47-I49 HydrophobicContact CD2-CG1 4.12Å; F47-I49 HydrophobicContact CE2-CD1 4.23Å; F47-I49 HydrophobicContact CE2-CG1 4.28Å; I49-R61 WeakPolarHBondContact CD1-O 3.14Å; I49-P62 PolarHBondContact N-O 3.49Å; I49-L74 HydrophobicContact CD1-CB 4.4Å; I49-L74 HydrophobicContact CD1-CD1 4.19Å; I49-I76 HydrophobicContact CD1-CD1 3.82Å; I49-I76 HydrophobicContact CG2-CD1 4.38Å; I49-L100 HydrophobicContact CG2-CD1 3.51Å; I49-L100 HydrophobicContact CG2-CD2 4.07Å; I49-L100 HydrophobicContact CG2-CG 3.91Å
50K92.9Very high89.7Confident97 Ų9744.8 Ų44.842%0.42224%0.244SC..EExtended strand (participates in β ladder)trans-127147.3172.7-65179.2177.5179.20108.6L100 T101 V103K50-L100 CarbonylContact O-C 3.54Å; K50-L100 WeakPolarHBondContact O-CA 3.39Å; K50-L100 WeakPolarHBondContact O-CD1 3.04Å; K50-T101 PolarHBondContact N-O 3.09Å; K50-T101 PolarHBondContact O-N 2.97Å; K50-V103 HydrophobicContact CD-CG2 4.31Å
51S90.7Very high89.2Confident25 Ų2548.8 Ų48.818%0.17525%0.252CS..EExtended strand (participates in β ladder)trans-131.2146.9174.5179.50000109R53 V57S51-R53 PolarHBondContact O-N 2.91Å; S51-R53 PolarHBondContact OG-N 3.27Å; S51-R53 PolarHBondContact OG-O 3.06Å; S51-V57 WeakPolarHBondContact CB-O 3.28Å; S51-V57 WeakPolarHBondContact OG-CB 3.44Å
52T88.6Confident89Confident55 Ų5551.9 Ų51.934%0.33727%0.272SS..SBendtrans-66.9-21.5164.856.10000112.1P54 D98 H99T52-P54 VanDerWaalsContact C-CD 3.44Å; T52-P54 WeakPolarHBondContact O-CD 3.17Å; T52-D98 WeakPolarHBondContact OG1-CA 3.39Å; T52-D98 PolarHBondContact OG1-OD1 3.3Å; T52-H99 WeakPolarHBondContact CG2-CE1 3.34Å; T52-H99 VanDerWaalsContact CG2-ND1 3.29Å; T52-H99 WeakPolarHBondContact CG2-ND1 3.48Å; T52-H99 PolarHBondContact N-O 3.16Å; T52-H99 VanDerWaalsContact N-O 3.14Å; T52-H99 PolarHBondContact OG1-N 2.78Å; T52-H99 VanDerWaalsContact OG1-N 3.14Å
53R85.3Confident89Confident47 Ų4748 Ų4818%0.17725%0.25CS..  trans-120.267.8177.4-59.5-58.2-169.912718111S51 N55 L56 V57 E87 D98S51-R53 PolarHBondContact O-N 2.91Å; S51-R53 PolarHBondContact OG-N 3.27Å; S51-R53 PolarHBondContact OG-O 3.06Å; R53-N55 PolarHBondContact O-N 2.77Å; R53-N55 VanDerWaalsContact O-N 3.15Å; R53-L56 HydrophobicContact CB-CB 4.03Å; R53-L56 PolarHBondContact O-N 3.5Å; R53-V57 HydrophobicContact CB-CG2 4.27Å; R53-V57 PolarHBondContact O-N 2.83Å; R53-E87 IonicContact CZ-OE2 2.73Å; R53-E87 IonicContact NH1-OE1 2.74Å; R53-E87 IonicContact NH1-OE2 3.59Å; R53-E87 PolarHBondContact NH1-OE2 3.42Å; R53-D98 WeakPolarHBondContact CG-OD1 3.26Å; R53-D98 IonicContact CZ-OD2 3.13Å; R53-D98 IonicContact NE-OD1 3.56Å; R53-D98 PolarHBondContact NE-OD1 3.25Å; R53-D98 VanDerWaalsContact NE-OD1 3.1Å; R53-D98 IonicContact NE-OD2 3.1Å; R53-D98 PolarHBondContact NE-OD2 2.82Å; R53-D98 VanDerWaalsContact NE-OD2 3.13Å; R53-D98 IonicContact NH2-OD2 3.7Å; R53-D98 PolarHBondContact NH2-OD2 2.83Å
54P85.6Confident89Confident79 Ų7944.6 Ų44.651%0.51324%0.237SC..THydrogen-bonded Turntrans-65.3-19.2-174.827.3-35.6000114.1T52 T58T52-P54 VanDerWaalsContact C-CD 3.44Å; T52-P54 WeakPolarHBondContact O-CD 3.17Å; P54-T58 WeakPolarHBondContact O-CG2 3.14Å
55N82.9Confident89Confident128 Ų12844 Ų4468%0.68423%0.232SC*.THydrogen-bonded Turntrans-79-27.4175.6-65.5-25.8000112.5R53 K79R53-N55 PolarHBondContact O-N 2.77Å; R53-N55 VanDerWaalsContact O-N 3.15Å; N55-K79 WeakPolarHBondContact O-CD 3.48Å
56L82.9Confident89Confident6 Ų644 Ų443%0.03123%0.232CC..THydrogen-bonded Turntrans-99.4-47.6-176.8-176.864.8000111.4L25 R53 F78 K79 V81 Y139L25-L56 HydrophobicContact CD2-CD1 4.4Å; L25-L56 HydrophobicContact CD2-CD2 3.9Å; R53-L56 HydrophobicContact CB-CB 4.03Å; R53-L56 PolarHBondContact O-N 3.5Å; L56-F78 CarbonylContact O-C 3.5Å; L56-F78 VanDerWaalsContact O-CA 3.29Å; L56-F78 WeakPolarHBondContact O-CA 3.47Å; L56-K79 WeakPolarHBondContact CD1-O 3.26Å; L56-K79 PolarHBondContact O-N 2.78Å; L56-V81 HydrophobicContact CD1-CG2 3.33Å; L56-Y139 HydrophobicContact CD2-CE1 4.38Å
57V83.3Confident88.9Confident3 Ų350.9 Ų50.92%0.01826%0.258CS..EExtended strand (participates in β ladder)trans-111.8111.7-174.1-171.50000109.7I23 S51 R53 I76 R77 F78 L100I23-V57 HydrophobicContact CD1-CG2 4.01Å; S51-V57 WeakPolarHBondContact CB-O 3.28Å; S51-V57 WeakPolarHBondContact OG-CB 3.44Å; R53-V57 HydrophobicContact CB-CG2 4.27Å; R53-V57 PolarHBondContact O-N 2.83Å; V57-I76 HydrophobicContact CG1-CG2 3.57Å; V57-R77 WeakPolarHBondContact CA-O 3.38Å; V57-F78 HydrophobicContact CB-CD1 4.01Å; V57-F78 HydrophobicContact CB-CE1 4.19Å; V57-F78 HydrophobicContact CG1-CD1 3.65Å; V57-F78 HydrophobicContact CG1-CE1 3.41Å; V57-F78 VanDerWaalsContact CG1-CE1 3.41Å; V57-F78 HydrophobicContact CG1-CZ 4.5Å; V57-F78 HydrophobicContact CG2-CD1 3.59Å; V57-F78 HydrophobicContact CG2-CE1 3.88Å; V57-L100 HydrophobicContact CG1-CD1 3.85Å
58T81.4Confident88.9Confident44 Ų4452.8 Ų52.827%0.2727%0.271SS..EExtended strand (participates in β ladder)trans-127.6145.8177.861.50000111.3P54 I76 R77P54-T58 WeakPolarHBondContact O-CG2 3.14Å; T58-I76 CarbonylContact O-C 3.54Å; T58-R77 PolarHBondContact N-O 2.83Å; T58-R77 PolarHBondContact O-N 2.99Å
59G81.8Confident88.9Confident10 Ų1052.8 Ų52.810%0.10327%0.272CS..EExtended strand (participates in β ladder)trans-80.2137.9162.200000109.5R61 L75G59-R61 PolarHBondContact O-N 2.85Å; G59-L75 WeakPolarHBondContact CA-O 3.43Å
60T79.4Confident88.9Confident73 Ų7355 Ų5545%0.44828%0.28SS..SBendtrans-60.4-30.8172.161.30000111.5L75T60-L75 HydrophobicContact CG2-CB 3.77Å; T60-L75 PolarHBondContact N-O 2.75Å; T60-L75 WeakPolarHBondContact OG1-CB 3.43Å
61R84.4Confident89Confident141 Ų14150.4 Ų50.453%0.53226%0.26SS..SBendtrans-114.5100.5164.5-66.2-174.1-175.8-154.4-1.2108.9F47 I49 G59 M63F47-R61 HydrophobicContact CZ-CB 4.41Å; I49-R61 WeakPolarHBondContact CD1-O 3.14Å; G59-R61 PolarHBondContact O-N 2.85Å; R61-M63 PolarHBondContact O-N 2.87Å
62P90.4Very high89Confident70 Ų7049.5 Ų49.546%0.45525%0.254SS..SBendtrans-67.1-22.518026.8-34.5000112.3K48 I49K48-P62 CarbonylContact C-O 3.49Å; K48-P62 WeakPolarHBondContact CA-O 3.48Å; I49-P62 PolarHBondContact N-O 3.49Å
63M93.4Very high89.2Confident33 Ų3350.4 Ų50.416%0.16325%0.253CS..EExtended strand (participates in β ladder)trans-145.3154.2178.1-67.3167.4-73.300109.2F47 K48 R61 P116 V117 W120F47-M63 VanDerWaalsContact O-CA 3.27Å; F47-M63 WeakPolarHBondContact O-CA 3.32Å; K48-M63 HydrophobicContact CB-CG 3.86Å; K48-M63 HydrophobicContact CD-CG 4.06Å; K48-M63 HydrophobicContact CD-SD 4.05Å; K48-M63 HydrophobicContact CG-CG 3.67Å; K48-M63 HydrophobicContact CG-SD 4.32Å; R61-M63 PolarHBondContact O-N 2.87Å; M63-P116 HydrophobicContact CB-CB 4.08Å; M63-P116 HydrophobicContact CB-CG 4.17Å; M63-V117 HydrophobicContact CE-CG2 3.82Å; M63-V117 HydrophobicContact SD-CG2 4.45Å; M63-W120 HydrophobicContact SD-CB 4.4Å; M63-W120 HydrophobicContact SD-CG 4.29Å
64G94.7Very high89.5Confident7 Ų748.6 Ų48.67%0.07225%0.247CC..EExtended strand (participates in β ladder)trans175.9-165.2177.300000112.5A46 F47A46-G64 CarbonylContact C-O 3.55Å; A46-G64 WeakPolarHBondContact CA-O 3.36Å; F47-G64 VanDerWaalsContact CD1-O 3.32Å; F47-G64 WeakPolarHBondContact CD1-O 3.35Å; F47-G64 VanDerWaalsContact CE1-CA 3.44Å; F47-G64 PolarHBondContact N-O 2.84Å; F47-G64 PolarHBondContact O-N 2.79Å; F47-G64 VanDerWaalsContact O-N 3.08Å
65F95.2Very high89.8Confident36 Ų3646.9 Ų46.916%0.15823%0.234CC..EExtended strand (participates in β ladder)trans-126.7151.3178.9-58.6-79.8000110.8I44 I45 A46 P107 V111 L113 P116 V119I44-F65 HydrophobicContact CG2-CB 3.99Å; I44-F65 HydrophobicContact CG2-CD1 3.81Å; I44-F65 HydrophobicContact CG2-CG 4.25Å; I45-F65 CarbonylContact O-C 3.58Å; I45-F65 VanDerWaalsContact O-CA 3.28Å; I45-F65 WeakPolarHBondContact O-CA 3.48Å; A46-F65 HydrophobicContact CB-CD1 3.83Å; A46-F65 HydrophobicContact CB-CE1 3.77Å; F65-P107 HydrophobicContact CD1-CG 4.43Å; F65-P107 HydrophobicContact CE1-CB 4.24Å; F65-P107 HydrophobicContact CE1-CG 4.16Å; F65-V111 HydrophobicContact CE1-CG1 4.39Å; F65-V111 HydrophobicContact CZ-CG2 4.46Å; F65-L113 HydrophobicContact CD1-CD2 3.96Å; F65-L113 HydrophobicContact CD2-CB 4.38Å; F65-L113 HydrophobicContact CD2-CD2 4.15Å; F65-L113 WeakPolarHBondContact CD2-O 3.49Å; F65-L113 HydrophobicContact CE1-CD2 3.99Å; F65-L113 HydrophobicContact CE2-CB 4.36Å; F65-L113 HydrophobicContact CE2-CD2 4.2Å; F65-L113 VanDerWaalsContact CE2-O 3.25Å; F65-L113 WeakPolarHBondContact CE2-O 3.43Å; F65-L113 HydrophobicContact CG-CD2 4.03Å; F65-L113 HydrophobicContact CZ-CD2 4.11Å; F65-P116 HydrophobicContact CD2-CB 4.17Å; F65-P116 HydrophobicContact CE2-CB 3.59Å; F65-P116 HydrophobicContact CE2-CG 4.43Å; F65-P116 HydrophobicContact CZ-CB 3.97Å; F65-V119 HydrophobicContact CE1-CG2 3.81Å; F65-V119 HydrophobicContact CZ-CG2 3.88Å
66V95.1Very high90.2Very high0 Ų040.8 Ų40.80%020%0.201CC..EExtended strand (participates in β ladder)trans-118.4121.5166.1-1750000107.5L37 N39 I45 F47 R70L37-V66 HydrophobicContact CB-CG2 4.33Å; L37-V66 HydrophobicContact CD2-CG2 3.69Å; L37-V66 HydrophobicContact CG-CG2 4.04Å; N39-V66 HydrophobicContact CB-CB 4.29Å; N39-V66 HydrophobicContact CB-CG1 3.65Å; N39-V66 PolarHBondContact ND2-O 3.12Å; I45-V66 PolarHBondContact N-O 3.36Å; I45-V66 PolarHBondContact O-N 3.27Å; F47-V66 HydrophobicContact CD1-CG2 4.02Å; F47-V66 HydrophobicContact CE1-CG2 4.32Å; V66-R70 HydrophobicContact CG1-CB 4.5Å; V66-R70 WeakPolarHBondContact CG1-O 3.27Å
67R94.7Very high90.5Very high145 Ų14544.8 Ų44.855%0.54722%0.216SC..  trans-66.2162179.5-72.9-172.6-177.6136.8-11.7112.5N39 R70 E169N39-R67 PolarHBondContact ND2-O 3.38Å; R67-R70 HydrophobicContact CB-CB 4.47Å; R67-R70 HydrophobicContact CB-CG 4.21Å; R67-R70 PolarHBondContact O-N 3.47Å; R67-E169 WeakPolarHBondContact CD-OE2 3.25Å; R67-E169 IonicContact CZ-OE2 3.33Å; R67-E169 PolarHBondContact N-OE1 3.23Å; R67-E169 IonicContact NE-OE2 2.92Å; R67-E169 IonicContact NH1-OE2 2.83Å; R67-E169 PolarHBondContact NH1-OE2 3.05Å
68P95.4Very high90.8Very high47 Ų4744.8 Ų44.831%0.30522%0.216SC..THydrogen-bonded Turntrans-52.8141.4174.1-27.736.2000112.4T41 D42 I44 R70T41-P68 CarbonylContact O-C 3.49Å; T41-P68 VanDerWaalsContact O-CA 3.22Å; T41-P68 WeakPolarHBondContact O-CA 3.11Å; T41-P68 WeakPolarHBondContact O-CB 3.35Å; D42-P68 VanDerWaalsContact O-CG 3.3Å; D42-P68 WeakPolarHBondContact O-CG 3.21Å; I44-P68 HydrophobicContact CG1-CG 4.26Å; P68-R70 WeakPolarHBondContact O-CG 3.46Å; P68-R70 PolarHBondContact O-N 3.05Å; P68-R70 VanDerWaalsContact O-N 3.12Å
69M94.6Very high91.1Very high44 Ų4447.5 Ų47.522%0.21722%0.223CC..THydrogen-bonded Turntrans55.925.6176.6-53.7-61.8-53.700114.6N39 P40 T41 M172 R174N39-M69 CarbonylContact O-C 3.59Å; N39-M69 WeakPolarHBondContact O-CA 3.4Å; N39-M69 PolarHBondContact O-N 3.33Å; N39-M69 VanDerWaalsContact O-N 3.11Å; P40-M69 VanDerWaalsContact O-SD 3.37Å; T41-M69 PolarHBondContact O-N 3.16Å; M69-M172 WeakPolarHBondContact O-CB 3.06Å; M69-M172 PolarHBondContact O-N 3.21Å; M69-M172 VanDerWaalsContact O-N 3.07Å; M69-R174 HydrophobicContact CE-CG 3.7Å
70R94.8Very high91.3Very high65 Ų6552.2 Ų52.225%0.24524%0.241CC..EExtended strand (participates in β ladder)trans-123.2155.7-179.5-60.8-151.1-177.9-88.2-10.6112.5N39 V66 R67 P68 E169 E170 E171N39-R70 WeakPolarHBondContact CB-O 3.48Å; N39-R70 PolarHBondContact N-O 3.17Å; N39-R70 PolarHBondContact O-N 2.78Å; V66-R70 HydrophobicContact CG1-CB 4.5Å; V66-R70 WeakPolarHBondContact CG1-O 3.27Å; R67-R70 HydrophobicContact CB-CB 4.47Å; R67-R70 HydrophobicContact CB-CG 4.21Å; R67-R70 PolarHBondContact O-N 3.47Å; P68-R70 WeakPolarHBondContact O-CG 3.46Å; P68-R70 PolarHBondContact O-N 3.05Å; P68-R70 VanDerWaalsContact O-N 3.12Å; R70-E169 HydrophobicContact CB-CB 4.3Å; R70-E170 WeakPolarHBondContact CA-O 3.42Å; R70-E171 IonicContact CZ-OE2 2.63Å; R70-E171 IonicContact NH1-OE2 3.15Å; R70-E171 PolarHBondContact NH1-OE2 3.32Å; R70-E171 IonicContact NH2-OE2 3.21Å; R70-E171 PolarHBondContact NH2-OE2 3.46Å
71A93.8Very high91.5Very high0 Ų049 Ų490%022%0.222CC..EExtended strand (participates in β ladder)trans-100.7120.2168.300000109.8L37 E170 M172L37-A71 CarbonylContact O-C 3.46Å; L37-A71 WeakPolarHBondContact O-CA 3.4Å; A71-E170 HydrophobicContact CB-CB 4.49Å; A71-E170 PolarHBondContact N-O 2.85Å; A71-E170 PolarHBondContact O-N 3.14Å; A71-M172 HydrophobicContact CB-CE 3.63Å
72G92.2Very high91.3Very high6 Ų645.7 Ų45.76%0.06222%0.218CC..EExtended strand (participates in β ladder)trans-79.2126.2170.400000110.8R36 L37R36-G72 WeakPolarHBondContact CA-O 3.32Å; L37-G72 PolarHBondContact N-O 2.93Å; L37-G72 PolarHBondContact O-N 3Å
73K91.8Very high90.5Very high74 Ų7447.5 Ų47.532%0.32223%0.23SC..EExtended strand (participates in β ladder)trans-88.1105.6173.2-62.8-178.9-169.9178.80109.5E168K73-E168 HydrophobicContact CD-CB 4.22Å; K73-E168 VanDerWaalsContact CD-O 3.26Å; K73-E168 WeakPolarHBondContact CD-O 3.12Å; K73-E168 WeakPolarHBondContact CE-O 3.26Å; K73-E168 WeakPolarHBondContact CG-O 3.25Å; K73-E168 IonicContact NZ-OE2 3.1Å; K73-E168 PolarHBondContact NZ-OE2 2.85Å
74L92.6Very high89.6Confident9 Ų952.6 Ų52.65%0.04726%0.258CS..EExtended strand (participates in β ladder)trans-92.7116.5176.6-51.4-177.7000109.2I35 L37 F47 I49 I102I35-L74 HydrophobicContact CB-CB 4.33Å; I35-L74 PolarHBondContact N-O 3.26Å; I35-L74 WeakPolarHBondContact O-CB 3.35Å; I35-L74 PolarHBondContact O-N 3.02Å; L37-L74 HydrophobicContact CB-CD1 4.09Å; L37-L74 HydrophobicContact CB-CG 4.37Å; F47-L74 HydrophobicContact CD1-CD2 4.37Å; F47-L74 HydrophobicContact CD2-CD1 4.46Å; F47-L74 HydrophobicContact CD2-CD2 4.01Å; F47-L74 HydrophobicContact CE1-CD2 3.84Å; F47-L74 HydrophobicContact CE2-CD2 3.47Å; F47-L74 VanDerWaalsContact CE2-CD2 3.47Å; F47-L74 HydrophobicContact CG-CD2 4.45Å; F47-L74 HydrophobicContact CZ-CD2 3.36Å; I49-L74 HydrophobicContact CD1-CB 4.4Å; I49-L74 HydrophobicContact CD1-CD1 4.19Å; L74-I102 HydrophobicContact CD1-CD1 3.74Å; L74-I102 HydrophobicContact CD1-CG1 4.26Å; L74-I102 HydrophobicContact CD1-CG2 4.4Å
75L91.7Very high88.5Confident43 Ų4354 Ų5423%0.22527%0.266CS..EExtended strand (participates in β ladder)trans-88.9118.4173.1-64.5168.4000109.2V32 T33 K34 G59 T60V32-L75 HydrophobicContact CG1-CB 4.32Å; V32-L75 HydrophobicContact CG1-CD2 3.98Å; T33-L75 WeakPolarHBondContact O-CA 3.29Å; K34-L75 HydrophobicContact CD-CD2 4.29Å; K34-L75 HydrophobicContact CG-CD2 3.49Å; K34-L75 VanDerWaalsContact CG-CD2 3.49Å; G59-L75 WeakPolarHBondContact CA-O 3.43Å; T60-L75 HydrophobicContact CG2-CB 3.77Å; T60-L75 PolarHBondContact N-O 2.75Å; T60-L75 WeakPolarHBondContact OG1-CB 3.43Å
76I90.8Very high87.2Confident0 Ų060.3 Ų60.30%030%0.296CS..EExtended strand (participates in β ladder)trans-103123.3175.1-50-54.6000107.7L21 V32 T33 I35 I49 V57 T58 F78 L100L21-I76 HydrophobicContact CD1-CG2 4.44Å; V32-I76 CarbonylContact C-O 3.6Å; V32-I76 WeakPolarHBondContact CA-O 3.27Å; T33-I76 HydrophobicContact CG2-CB 3.8Å; T33-I76 HydrophobicContact CG2-CG1 4.44Å; T33-I76 HydrophobicContact CG2-CG2 4.48Å; T33-I76 PolarHBondContact N-O 2.69Å; T33-I76 PolarHBondContact O-N 3.28Å; I35-I76 HydrophobicContact CD1-CD1 4.29Å; I35-I76 HydrophobicContact CD1-CG1 3.58Å; I35-I76 HydrophobicContact CG1-CG1 4Å; I49-I76 HydrophobicContact CD1-CD1 3.82Å; I49-I76 HydrophobicContact CG2-CD1 4.38Å; V57-I76 HydrophobicContact CG1-CG2 3.57Å; T58-I76 CarbonylContact O-C 3.54Å; I76-F78 HydrophobicContact CG2-CE1 3.94Å; I76-F78 HydrophobicContact CG2-CZ 3.92Å; I76-L100 HydrophobicContact CD1-CD2 3.63Å; I76-L100 HydrophobicContact CG1-CD2 3.85Å; I76-L100 HydrophobicContact CG2-CD2 4.31Å
77R90Very high85.8Confident90 Ų9062.8 Ų62.834%0.3431%0.308SS..EExtended strand (participates in β ladder)trans-104.8127.7178.1-178.3-179.4-74.2-127.32109.2D30 Q31 V32 V57 T58D30-R77 HydrophobicContact CB-CG 4.25Å; D30-R77 WeakPolarHBondContact OD2-CD 3.35Å; D30-R77 IonicContact OD2-CZ 3.86Å; D30-R77 IonicContact OD2-NE 3.71Å; D30-R77 IonicContact OD2-NH1 3.89Å; D30-R77 PolarHBondContact OD2-NH1 2.91Å; Q31-R77 CarbonylContact O-C 3.54Å; Q31-R77 WeakPolarHBondContact O-CA 3.15Å; V32-R77 HydrophobicContact CG2-CG 4.41Å; V57-R77 WeakPolarHBondContact CA-O 3.38Å; T58-R77 PolarHBondContact N-O 2.83Å; T58-R77 PolarHBondContact O-N 2.99Å
78F88.8Confident84.1Confident4 Ų459.1 Ų59.12%0.01830%0.296CS..EExtended strand (participates in β ladder)trans-101.2113.1166.8-48.2-71.6000107.1L21 I23 D30 Q31 T33 L56 V57 I76L21-F78 HydrophobicContact CB-CZ 4.05Å; L21-F78 HydrophobicContact CD1-CE1 4.23Å; L21-F78 HydrophobicContact CD1-CZ 4.06Å; L21-F78 HydrophobicContact CD2-CZ 3.93Å; L21-F78 HydrophobicContact CG-CZ 4.23Å; I23-F78 HydrophobicContact CD1-CD1 3.16Å; I23-F78 HydrophobicContact CD1-CE1 3.14Å; I23-F78 HydrophobicContact CD1-CG 3.94Å; I23-F78 HydrophobicContact CD1-CZ 3.93Å; I23-F78 HydrophobicContact CG1-CD1 3.53Å; I23-F78 HydrophobicContact CG1-CD2 4.1Å; I23-F78 HydrophobicContact CG1-CE1 3.38Å; I23-F78 HydrophobicContact CG1-CE2 3.97Å; I23-F78 HydrophobicContact CG1-CG 3.87Å; I23-F78 HydrophobicContact CG1-CZ 3.62Å; I23-F78 HydrophobicContact CG2-CB 4.07Å; I23-F78 HydrophobicContact CG2-CD1 4.29Å; I23-F78 HydrophobicContact CG2-CG 4.05Å; D30-F78 CarbonylContact C-O 3.6Å; D30-F78 VanDerWaalsContact CA-O 3.3Å; D30-F78 WeakPolarHBondContact CA-O 3.36Å; Q31-F78 HydrophobicContact CB-CB 4.14Å; Q31-F78 HydrophobicContact CB-CD2 3.84Å; Q31-F78 HydrophobicContact CB-CG 4.48Å; Q31-F78 PolarHBondContact N-O 3.2Å; Q31-F78 PolarHBondContact O-N 2.88Å; T33-F78 HydrophobicContact CG2-CE2 3.47Å; T33-F78 VanDerWaalsContact CG2-CE2 3.47Å; T33-F78 HydrophobicContact CG2-CZ 3.79Å; L56-F78 CarbonylContact O-C 3.5Å; L56-F78 VanDerWaalsContact O-CA 3.29Å; L56-F78 WeakPolarHBondContact O-CA 3.47Å; V57-F78 HydrophobicContact CB-CD1 4.01Å; V57-F78 HydrophobicContact CB-CE1 4.19Å; V57-F78 HydrophobicContact CG1-CD1 3.65Å; V57-F78 HydrophobicContact CG1-CE1 3.41Å; V57-F78 VanDerWaalsContact CG1-CE1 3.41Å; V57-F78 HydrophobicContact CG1-CZ 4.5Å; V57-F78 HydrophobicContact CG2-CD1 3.59Å; V57-F78 HydrophobicContact CG2-CE1 3.88Å; I76-F78 HydrophobicContact CG2-CE1 3.94Å; I76-F78 HydrophobicContact CG2-CZ 3.92Å
79K87.4Confident82.4Confident100 Ų10060.4 Ų60.444%0.43530%0.303SS..  trans-69.3147.2-179.1-66.5-167.4-173.9172.20110.6D30 N55 L56D30-K79 WeakPolarHBondContact OD1-CA 3.15Å; N55-K79 WeakPolarHBondContact O-CD 3.48Å; L56-K79 WeakPolarHBondContact CD1-O 3.26Å; L56-K79 PolarHBondContact O-N 2.78Å
80K87.2Confident80.4Confident109 Ų10962 Ų6247%0.47432%0.323SS..  trans-59.7148162.567.2-174.7180177.70111.1S26 E28 D30S26-K80 CarbonylContact O-C 3.52Å; S26-K80 WeakPolarHBondContact O-CA 3.29Å; S26-K80 WeakPolarHBondContact O-CB 3.47Å; E28-K80 VanDerWaalsContact O-CD 3.23Å; E28-K80 WeakPolarHBondContact O-CD 3.5Å; E28-K80 PolarHBondContact O-NZ 2.74Å; D30-K80 PolarHBondContact OD1-N 3.08Å
81V83.1Confident78.2Confident6 Ų667.2 Ų67.24%0.03635%0.35CS..  trans-112.6132.9-175.4176.30000108.8L25 S26 T27 L56 E87 F88L25-V81 HydrophobicContact CD2-CG2 4.16Å; S26-V81 PolarHBondContact O-N 3.34Å; T27-V81 VanDerWaalsContact CA-O 3.32Å; T27-V81 WeakPolarHBondContact CA-O 3.11Å; T27-V81 WeakPolarHBondContact CG2-O 3.35Å; L56-V81 HydrophobicContact CD1-CG2 3.33Å; V81-E87 HydrophobicContact CG1-CB 3.64Å; V81-E87 HydrophobicContact CG1-CG 4.36Å; V81-E87 HydrophobicContact CG2-CB 4.22Å; V81-F88 HydrophobicContact CB-CD2 4.13Å; V81-F88 HydrophobicContact CB-CE2 3.59Å; V81-F88 HydrophobicContact CB-CZ 4.25Å; V81-F88 HydrophobicContact CG1-CD2 3.5Å; V81-F88 VanDerWaalsContact CG1-CD2 3.5Å; V81-F88 HydrophobicContact CG1-CE2 3.47Å; V81-F88 VanDerWaalsContact CG1-CE2 3.47Å; V81-F88 HydrophobicContact CG1-CZ 4.49Å; V81-F88 WeakPolarHBondContact O-CE2 3.35Å
82P80Confident76.2Confident72 Ų7274.7 Ų74.747%0.46838%0.379SS..  trans-59.8144.6172.1-23.934.1000112D84 S85 F88P82-D84 WeakPolarHBondContact CB-OD1 3.37Å; P82-D84 PolarHBondContact O-N 3.3Å; P82-D84 VanDerWaalsContact O-N 3.16Å; P82-S85 WeakPolarHBondContact O-CB 3.36Å; P82-S85 PolarHBondContact O-N 3.02Å; P82-F88 WeakPolarHBondContact O-CD2 3.42Å
83P72.8Confident74.1Confident107 Ų10777.2 Ų77.270%0.69540%0.395SS*.THydrogen-bonded Turntrans-61.4-25.3-178.425.4-34.4000113.5T27 S85T27-P83 HydrophobicContact CG2-CB 4.18Å; P83-S85 VanDerWaalsContact C-N 3.35Å
84D74.6Confident72.1Confident140 Ų14078.6 Ų78.675%0.74941%0.414SS*.THydrogen-bonded Turntrans-87.80.8177.361.1-43.8000113.7P82P82-D84 WeakPolarHBondContact CB-OD1 3.37Å; P82-D84 PolarHBondContact O-N 3.3Å; P82-D84 VanDerWaalsContact O-N 3.16Å
85S72Confident70.1Confident36 Ų3684.1 Ų84.125%0.25245%0.448SS..  trans-75.2140-179-1800000112.7P82 P83 E87 F88P82-S85 WeakPolarHBondContact O-CB 3.36Å; P82-S85 PolarHBondContact O-N 3.02Å; P83-S85 VanDerWaalsContact C-N 3.35Å; S85-E87 PolarHBondContact O-N 3.38Å; S85-E87 WeakPolarHBondContact OG-CB 3.24Å; S85-E87 VanDerWaalsContact OG-CG 3.3Å; S85-E87 WeakPolarHBondContact OG-CG 3.35Å; S85-E87 PolarHBondContact OG-N 3.27Å; S85-E87 VanDerWaalsContact OG-N 3.13Å; S85-F88 PolarHBondContact O-N 3.44Å
86Q68.4Low68.6Low169 Ų16984.1 Ų84.179%0.7945%0.45SS*.G310 helixtrans-62.2-9.2169.5-66.5-172.3-1400113.8F88 V89Q86-F88 VanDerWaalsContact C-N 3.26Å; Q86-F88 PolarHBondContact O-N 2.83Å; Q86-V89 VanDerWaalsContact O-CG2 3.31Å; Q86-V89 WeakPolarHBondContact O-CG2 3.47Å
87E66Low68Low52 Ų5288.7 Ų88.724%0.24348%0.482CS..G310 helixtrans-70.2-21.7175.5-61.5-71.2-175.200112.4L25 R53 V81 S85 V89L25-E87 WeakPolarHBondContact CD1-O 3.46Å; R53-E87 IonicContact CZ-OE2 2.73Å; R53-E87 IonicContact NH1-OE1 2.74Å; R53-E87 IonicContact NH1-OE2 3.59Å; R53-E87 PolarHBondContact NH1-OE2 3.42Å; V81-E87 HydrophobicContact CG1-CB 3.64Å; V81-E87 HydrophobicContact CG1-CG 4.36Å; V81-E87 HydrophobicContact CG2-CB 4.22Å; S85-E87 PolarHBondContact O-N 3.38Å; S85-E87 WeakPolarHBondContact OG-CB 3.24Å; S85-E87 VanDerWaalsContact OG-CG 3.3Å; S85-E87 WeakPolarHBondContact OG-CG 3.35Å; S85-E87 PolarHBondContact OG-N 3.27Å; S85-E87 VanDerWaalsContact OG-N 3.13Å; E87-V89 PolarHBondContact O-N 2.9Å
88F58.7Low67.8Low69 Ų6985 Ų8530%0.30347%0.469SS..G310 helixtrans-78.74.4177-90.6-73.7000114.8L25 T27 V81 P82 S85 Q86 A90L25-F88 HydrophobicContact CB-CD1 4.26Å; L25-F88 HydrophobicContact CB-CE1 3.69Å; L25-F88 HydrophobicContact CB-CZ 4.1Å; L25-F88 HydrophobicContact CD1-CD1 4.38Å; T27-F88 HydrophobicContact CG2-CE2 3.56Å; T27-F88 HydrophobicContact CG2-CZ 3.51Å; V81-F88 HydrophobicContact CB-CD2 4.13Å; V81-F88 HydrophobicContact CB-CE2 3.59Å; V81-F88 HydrophobicContact CB-CZ 4.25Å; V81-F88 HydrophobicContact CG1-CD2 3.5Å; V81-F88 VanDerWaalsContact CG1-CD2 3.5Å; V81-F88 HydrophobicContact CG1-CE2 3.47Å; V81-F88 VanDerWaalsContact CG1-CE2 3.47Å; V81-F88 HydrophobicContact CG1-CZ 4.49Å; V81-F88 WeakPolarHBondContact O-CE2 3.35Å; P82-F88 WeakPolarHBondContact O-CD2 3.42Å; S85-F88 PolarHBondContact O-N 3.44Å; Q86-F88 VanDerWaalsContact C-N 3.26Å; Q86-F88 PolarHBondContact O-N 2.83Å; F88-A90 PolarHBondContact O-N 3.16Å
89V58.6Low67.9Low74 Ų7487.2 Ų87.245%0.44848%0.479SS..  trans-70.995.9-179.7-1790000110.1Q86 E87 E91 R92Q86-V89 VanDerWaalsContact O-CG2 3.31Å; Q86-V89 WeakPolarHBondContact O-CG2 3.47Å; E87-V89 PolarHBondContact O-N 2.9Å; V89-E91 HydrophobicContact CG1-CB 4.18Å; V89-E91 PolarHBondContact O-N 2.96Å; V89-E91 VanDerWaalsContact O-N 3.12Å; V89-R92 PolarHBondContact O-N 3.39Å; V89-R92 VanDerWaalsContact O-N 3.14Å
90A52.6Low68.2Low77 Ų7782.4 Ų82.464%0.63646%0.458SS*.G310 helixtrans-54.3-29.2179.800000113.5F88 R92 S93F88-A90 PolarHBondContact O-N 3.16Å; A90-R92 PolarHBondContact O-N 3.27Å; A90-S93 WeakPolarHBondContact O-CB 3.12Å; A90-S93 PolarHBondContact O-N 3.28Å; A90-S93 PolarHBondContact O-OG 3.05Å
91E50.1Low68.5Low175 Ų17577.9 Ų77.982%0.81844%0.44SS*.G310 helixtrans-65.9-18.6-179.9-70.9-173.3169.300114.2V89 S93V89-E91 HydrophobicContact CG1-CB 4.18Å; V89-E91 PolarHBondContact O-N 2.96Å; V89-E91 VanDerWaalsContact O-N 3.12Å; E91-S93 VanDerWaalsContact C-N 3.29Å
92R51.1Low69.1Low157 Ų15777.6 Ų77.659%0.59244%0.438SS*.G310 helixtrans-75.3-19.6170.5-73.3-168179-171.23.4112.8V89 A90 S94 V95 T96V89-R92 PolarHBondContact O-N 3.39Å; V89-R92 VanDerWaalsContact O-N 3.14Å; A90-R92 PolarHBondContact O-N 3.27Å; R92-S94 PolarHBondContact O-N 3.05Å; R92-V95 PolarHBondContact O-N 3.36Å; R92-T96 WeakPolarHBondContact O-CG2 3.41Å
93S48.7Very low69.9Low58 Ų5874.2 Ų74.241%0.40642%0.416SS..G310 helixtrans-64.5-19.5-173.7-49.30000114.4A90 E91A90-S93 WeakPolarHBondContact O-CB 3.12Å; A90-S93 PolarHBondContact O-N 3.28Å; A90-S93 PolarHBondContact O-OG 3.05Å; E91-S93 VanDerWaalsContact C-N 3.29Å
94S48.2Very low71Confident103 Ų10369.1 Ų69.172%0.7238%0.383SS*.G310 helixtrans-81.3-20.7-175.7630000114R92R92-S94 PolarHBondContact O-N 3.05Å
95V50.5Low72Confident126 Ų12662.5 Ų62.576%0.76435%0.347SS*.G310 helixtrans-140.852.7178.3-165.40000109.5R92 S97R92-V95 PolarHBondContact O-N 3.36Å; V95-S97 PolarHBondContact O-N 3.15Å
96T61.1Low73.1Confident42 Ų4261.8 Ų61.826%0.25834%0.342SS..  trans-78.711017854.50000110R92 D98 Y139R92-T96 WeakPolarHBondContact O-CG2 3.41Å; T96-D98 PolarHBondContact O-N 2.9Å; T96-D98 VanDerWaalsContact O-N 3.14Å; T96-Y139 HydrophobicContact CG2-CD2 3.85Å; T96-Y139 HydrophobicContact CG2-CE2 3.68Å
97S77.2Confident74.2Confident97 Ų9754.4 Ų54.468%0.67831%0.309SS*.  trans-74.115.3163.758.10000112.5V95 H99V95-S97 PolarHBondContact O-N 3.15Å; S97-H99 PolarHBondContact O-N 3.35Å; S97-H99 PolarHBondContact O-ND1 3.31Å
98D87.2Confident75.2Confident13 Ų1354.7 Ų54.77%0.0732%0.315CS..  trans-70131.2-175.1-78.1-30.1000110.5T52 R53 T96 V137 Y139T52-D98 WeakPolarHBondContact OG1-CA 3.39Å; T52-D98 PolarHBondContact OG1-OD1 3.3Å; R53-D98 WeakPolarHBondContact CG-OD1 3.26Å; R53-D98 IonicContact CZ-OD2 3.13Å; R53-D98 IonicContact NE-OD1 3.56Å; R53-D98 PolarHBondContact NE-OD1 3.25Å; R53-D98 VanDerWaalsContact NE-OD1 3.1Å; R53-D98 IonicContact NE-OD2 3.1Å; R53-D98 PolarHBondContact NE-OD2 2.82Å; R53-D98 VanDerWaalsContact NE-OD2 3.13Å; R53-D98 IonicContact NH2-OD2 3.7Å; R53-D98 PolarHBondContact NH2-OD2 2.83Å; T96-D98 PolarHBondContact O-N 2.9Å; T96-D98 VanDerWaalsContact O-N 3.14Å; D98-V137 HydrophobicContact CB-CB 4.02Å; D98-V137 HydrophobicContact CB-CG1 4.47Å; D98-V137 PolarHBondContact O-N 2.85Å; D98-Y139 HydrophobicContact CB-CE2 4.24Å; D98-Y139 PolarHBondContact OD2-OH 2.86Å
99H90.7Very high76.5Confident49 Ų4957 Ų5723%0.22735%0.346CS..EExtended strand (participates in β ladder)trans-154.5150.1-178.561.4-82.5000111.5T52 S97 T101 Q134 I135T52-H99 WeakPolarHBondContact CG2-CE1 3.34Å; T52-H99 VanDerWaalsContact CG2-ND1 3.29Å; T52-H99 WeakPolarHBondContact CG2-ND1 3.48Å; T52-H99 PolarHBondContact N-O 3.16Å; T52-H99 VanDerWaalsContact N-O 3.14Å; T52-H99 PolarHBondContact OG1-N 2.78Å; T52-H99 VanDerWaalsContact OG1-N 3.14Å; S97-H99 PolarHBondContact O-N 3.35Å; S97-H99 PolarHBondContact O-ND1 3.31Å; H99-T101 PolarHBondContact CD2-OG1 3.19Å; H99-T101 PolarHBondContact NE2-OG1 3.36Å; H99-Q134 PolarHBondContact NE2-NE2 3.01Å; H99-I135 CarbonylContact C-O 3.54Å; H99-I135 VanDerWaalsContact CA-O 3.26Å; H99-I135 WeakPolarHBondContact CA-O 3.48Å; H99-I135 WeakPolarHBondContact CB-O 3.45Å
100L92.6Very high77.8Confident0 Ų060.2 Ų60.20%036%0.361CS..EExtended strand (participates in β ladder)trans-94.6127165-168.683.9000108.2L21 I35 I49 K50 V57 I76 I102 I135L21-L100 HydrophobicContact CD1-CB 3.5Å; L21-L100 HydrophobicContact CD1-CD2 3.79Å; L21-L100 HydrophobicContact CD1-CG 4.17Å; I35-L100 HydrophobicContact CD1-CD2 3.84Å; I49-L100 HydrophobicContact CG2-CD1 3.51Å; I49-L100 HydrophobicContact CG2-CD2 4.07Å; I49-L100 HydrophobicContact CG2-CG 3.91Å; K50-L100 CarbonylContact O-C 3.54Å; K50-L100 WeakPolarHBondContact O-CA 3.39Å; K50-L100 WeakPolarHBondContact O-CD1 3.04Å; V57-L100 HydrophobicContact CG1-CD1 3.85Å; I76-L100 HydrophobicContact CD1-CD2 3.63Å; I76-L100 HydrophobicContact CG1-CD2 3.85Å; I76-L100 HydrophobicContact CG2-CD2 4.31Å; L100-I102 HydrophobicContact CD2-CG1 4.49Å; L100-I135 HydrophobicContact CB-CB 4.46Å; L100-I135 PolarHBondContact N-O 2.99Å; L100-I135 PolarHBondContact O-N 3.3Å
101T94.5Very high79.3Confident13 Ų1357.8 Ų57.88%0.0834%0.338CS..EExtended strand (participates in β ladder)trans-106121.5171.9-51.80000110.2K50 H99 V103 R132 F133 Q134K50-T101 PolarHBondContact N-O 3.09Å; K50-T101 PolarHBondContact O-N 2.97Å; H99-T101 PolarHBondContact CD2-OG1 3.19Å; H99-T101 PolarHBondContact NE2-OG1 3.36Å; T101-V103 HydrophobicContact CG2-CG2 3.86Å; T101-R132 HydrophobicContact CG2-CB 4Å; T101-R132 HydrophobicContact CG2-CG 4.36Å; T101-F133 CarbonylContact C-O 3.48Å; T101-F133 VanDerWaalsContact CA-O 3.29Å; T101-F133 WeakPolarHBondContact CA-O 3.13Å; T101-Q134 HydrophobicContact CG2-CG 4.3Å
102I95.5Very high81.1Confident0 Ų053.3 Ų53.30%032%0.32CS..EExtended strand (participates in β ladder)trans-94113.4164.1-60.3165.5000107.2V16 I35 L37 F47 L74 L100 I104 R132 F133 I135V16-I102 HydrophobicContact CG1-CD1 4.16Å; V16-I102 HydrophobicContact CG2-CD1 4.17Å; I35-I102 HydrophobicContact CD1-CD1 4.37Å; I35-I102 HydrophobicContact CG2-CD1 3.91Å; L37-I102 HydrophobicContact CD2-CG2 4.42Å; F47-I102 HydrophobicContact CB-CG2 4.47Å; L74-I102 HydrophobicContact CD1-CD1 3.74Å; L74-I102 HydrophobicContact CD1-CG1 4.26Å; L74-I102 HydrophobicContact CD1-CG2 4.4Å; L100-I102 HydrophobicContact CD2-CG1 4.49Å; I102-I104 HydrophobicContact CG2-CG2 4.08Å; I102-R132 WeakPolarHBondContact O-CA 3.31Å; I102-F133 HydrophobicContact CB-CB 4.37Å; I102-F133 HydrophobicContact CB-CD2 4.44Å; I102-F133 HydrophobicContact CG2-CD2 4.49Å; I102-F133 PolarHBondContact N-O 3.39Å; I102-F133 PolarHBondContact O-N 3.49Å; I102-I135 HydrophobicContact CD1-CD1 3.84Å
103V96.3Very high82.8Confident2 Ų249.6 Ų49.61%0.01231%0.312CS..EExtended strand (participates in β ladder)trans-96.6130.7174.3-170.90000107.9F47 K48 K50 T101 W120 Q130 K131 R132F47-V103 CarbonylContact C-O 3.59Å; F47-V103 VanDerWaalsContact CA-O 3.26Å; F47-V103 WeakPolarHBondContact CA-O 3.38Å; K48-V103 PolarHBondContact N-O 3.14Å; K48-V103 PolarHBondContact O-N 3.38Å; K50-V103 HydrophobicContact CD-CG2 4.31Å; T101-V103 HydrophobicContact CG2-CG2 3.86Å; V103-W120 HydrophobicContact CB-CH2 4.21Å; V103-W120 HydrophobicContact CB-CZ3 4.41Å; V103-W120 HydrophobicContact CG1-CH2 3.81Å; V103-W120 HydrophobicContact CG1-CZ3 3.75Å; V103-Q130 HydrophobicContact CG1-CB 4.13Å; V103-Q130 HydrophobicContact CG1-CG 4.34Å; V103-K131 WeakPolarHBondContact CA-O 3.29Å; V103-R132 HydrophobicContact CG1-CG 4.32Å; V103-R132 HydrophobicContact CG2-CG 4.27Å
104I96.7Very high84.8Confident0 Ų055.1 Ų55.10%033%0.331CS..EExtended strand (participates in β ladder)trans-123150.9176.660.6160.2000111.7L11 V14 L37 I45 A46 F47 I102 Q130 K131 F133L11-I104 HydrophobicContact CB-CD1 4.41Å; L11-I104 HydrophobicContact CD2-CB 4.39Å; L11-I104 HydrophobicContact CD2-CD1 3.7Å; L11-I104 HydrophobicContact CD2-CG1 3.94Å; V14-I104 HydrophobicContact CB-CD1 3.56Å; V14-I104 HydrophobicContact CG1-CD1 3.6Å; V14-I104 HydrophobicContact CG2-CD1 4Å; L37-I104 HydrophobicContact CD1-CG2 4.09Å; L37-I104 HydrophobicContact CD2-CG2 3.9Å; I45-I104 HydrophobicContact CG2-CB 3.74Å; I45-I104 HydrophobicContact CG2-CD1 4.36Å; I45-I104 HydrophobicContact CG2-CG2 3.94Å; A46-I104 VanDerWaalsContact O-CA 3.25Å; A46-I104 WeakPolarHBondContact O-CA 3.42Å; F47-I104 HydrophobicContact CB-CG2 4.11Å; I102-I104 HydrophobicContact CG2-CG2 4.08Å; I104-Q130 VanDerWaalsContact O-CA 3.27Å; I104-Q130 WeakPolarHBondContact O-CA 3.49Å; I104-K131 HydrophobicContact CD1-CB 4.02Å; I104-K131 HydrophobicContact CD1-CD 4.4Å; I104-K131 HydrophobicContact CD1-CG 4.49Å; I104-K131 HydrophobicContact CG1-CB 3.74Å; I104-K131 HydrophobicContact CG1-CG 4.47Å; I104-K131 WeakPolarHBondContact CG1-O 3.29Å; I104-K131 PolarHBondContact N-O 3.14Å; I104-K131 PolarHBondContact O-N 2.74Å; I104-F133 HydrophobicContact CD1-CE2 3.63Å; I104-F133 HydrophobicContact CD1-CZ 4.13Å; I104-F133 HydrophobicContact CG1-CE2 3.88Å; I104-F133 HydrophobicContact CG2-CE2 4.3Å
105A95.8Very high86.8Confident0 Ų053.4 Ų53.40%031%0.314CS..EExtended strand (participates in β ladder)trans-151.3156.2174.900000110.4A46 W120 P127 Q130A46-A105 PolarHBondContact N-O 2.76Å; A46-A105 PolarHBondContact O-N 2.87Å; A105-W120 HydrophobicContact CB-CH2 3.89Å; A105-W120 HydrophobicContact CB-CZ3 4.35Å; A105-P127 HydrophobicContact CB-CB 3.74Å; A105-P127 HydrophobicContact CB-CG 3.67Å; A105-Q130 HydrophobicContact CB-CG 4.42Å
106V94.3Very high88.7Confident22 Ų2248.6 Ų48.613%0.13329%0.285CS..PPolyproline II helixtrans-81.3120.2165.6-175.80000106.6E7 V10 L11 I45E7-V106 HydrophobicContact CB-CG2 4.35Å; E7-V106 HydrophobicContact CG-CB 4.41Å; V10-V106 HydrophobicContact CB-CG2 4.15Å; V10-V106 HydrophobicContact CG1-CG2 3.74Å; L11-V106 HydrophobicContact CD2-CG2 4.09Å; L11-V106 HydrophobicContact CG-CG2 4.26Å; I45-V106 HydrophobicContact CD1-CG2 4.24Å
107P91.9Very high90.2Very high14 Ų1449 Ų499%0.09129%0.287CS..PPolyproline II helixtrans-76.4162.1176.434.4-33.8000110.8I44 A46 F65 V111 V119I44-P107 HydrophobicContact CB-CG 4.46Å; I44-P107 HydrophobicContact CG2-CG 4.17Å; I44-P107 WeakPolarHBondContact O-CD 3.46Å; A46-P107 HydrophobicContact CB-CB 4.31Å; A46-P107 HydrophobicContact CB-CG 4.39Å; F65-P107 HydrophobicContact CD1-CG 4.43Å; F65-P107 HydrophobicContact CE1-CB 4.24Å; F65-P107 HydrophobicContact CE1-CG 4.16Å; P107-V111 HydrophobicContact CB-CB 4.19Å; P107-V111 HydrophobicContact CB-CG1 3.73Å; P107-V111 HydrophobicContact CB-CG2 4.44Å; P107-V111 HydrophobicContact CG-CG1 3.97Å; P107-V119 HydrophobicContact CB-CG1 4.38Å; P107-V119 HydrophobicContact CB-CG2 3.88Å
108P87.9Confident90.9Very high58 Ų5848 Ų4838%0.37727%0.273SS..PPolyproline II helixtrans-55149.3170.2-23.634000112.2D110 V111P108-D110 VanDerWaalsContact CB-OD1 3.29Å; P108-D110 WeakPolarHBondContact CB-OD1 3.42Å; P108-D110 PolarHBondContact O-N 2.91Å; P108-V111 WeakPolarHBondContact O-CB 3.49Å; P108-V111 WeakPolarHBondContact O-CG1 3.29Å; P108-V111 PolarHBondContact O-N 3.01Å; P108-V111 VanDerWaalsContact O-N 3.13Å
109A85.2Confident91.1Very high116 Ų11647.6 Ų47.696%0.95927%0.272SS*.THydrogen-bonded Turntrans-62.1-26.8-176.700000113.5
110D85Confident91.2Very high142 Ų14246.1 Ų46.176%0.75926%0.264SS*.THydrogen-bonded Turntrans-95.19.8-179.463.3-45.2000113.6P108P108-D110 VanDerWaalsContact CB-OD1 3.29Å; P108-D110 WeakPolarHBondContact CB-OD1 3.42Å; P108-D110 PolarHBondContact O-N 2.91Å
111V85.8Confident91.1Very high27 Ų2753.1 Ų53.116%0.16430%0.295CS..  trans-63.7140.3-177.776.30000112.1F65 P107 P108 L113 I118 V119F65-V111 HydrophobicContact CE1-CG1 4.39Å; F65-V111 HydrophobicContact CZ-CG2 4.46Å; P107-V111 HydrophobicContact CB-CB 4.19Å; P107-V111 HydrophobicContact CB-CG1 3.73Å; P107-V111 HydrophobicContact CB-CG2 4.44Å; P107-V111 HydrophobicContact CG-CG1 3.97Å; P108-V111 WeakPolarHBondContact O-CB 3.49Å; P108-V111 WeakPolarHBondContact O-CG1 3.29Å; P108-V111 PolarHBondContact O-N 3.01Å; P108-V111 VanDerWaalsContact O-N 3.13Å; V111-L113 HydrophobicContact CG1-CD2 3.73Å; V111-L113 PolarHBondContact O-N 3.29Å; V111-I118 HydrophobicContact CG2-CG2 3.73Å; V111-V119 HydrophobicContact CG2-CG2 3.64Å
112N86.7Confident90.8Very high80 Ų8053.2 Ų53.243%0.42830%0.298SS..  trans-71.6113.5165.9-173.6-1.8000110.2E114 D115N112-E114 PolarHBondContact O-N 3.36Å; N112-E114 VanDerWaalsContact OD1-CB 3.32Å; N112-E114 WeakPolarHBondContact OD1-CB 3.33Å; N112-E114 WeakPolarHBondContact OD1-CG 3.39Å; N112-E114 PolarHBondContact OD1-N 3.18Å; N112-D115 PolarHBondContact O-N 2.63Å
113L88Confident90.2Very high80 Ų8059.2 Ų59.242%0.41934%0.337SS..THydrogen-bonded Turntrans-73-8.9178.7-60.6176.7000113.9I44 F65 V111I44-L113 HydrophobicContact CD1-CD1 3.63Å; I44-L113 HydrophobicContact CD1-CD2 3.85Å; I44-L113 HydrophobicContact CD1-CG 4.38Å; I44-L113 HydrophobicContact CG2-CD2 4.06Å; F65-L113 HydrophobicContact CD1-CD2 3.96Å; F65-L113 HydrophobicContact CD2-CB 4.38Å; F65-L113 HydrophobicContact CD2-CD2 4.15Å; F65-L113 WeakPolarHBondContact CD2-O 3.49Å; F65-L113 HydrophobicContact CE1-CD2 3.99Å; F65-L113 HydrophobicContact CE2-CB 4.36Å; F65-L113 HydrophobicContact CE2-CD2 4.2Å; F65-L113 VanDerWaalsContact CE2-O 3.25Å; F65-L113 WeakPolarHBondContact CE2-O 3.43Å; F65-L113 HydrophobicContact CG-CD2 4.03Å; F65-L113 HydrophobicContact CZ-CD2 4.11Å; V111-L113 HydrophobicContact CG1-CD2 3.73Å; V111-L113 PolarHBondContact O-N 3.29Å
114E89.2Confident89.6Confident174 Ų17465.8 Ų65.881%0.81337%0.372SS*.THydrogen-bonded Turntrans-82.6-24.8175.4-58.3-174.215200112.7N112 P116N112-E114 PolarHBondContact O-N 3.36Å; N112-E114 VanDerWaalsContact OD1-CB 3.32Å; N112-E114 WeakPolarHBondContact OD1-CB 3.33Å; N112-E114 WeakPolarHBondContact OD1-CG 3.39Å; N112-E114 PolarHBondContact OD1-N 3.18Å; E114-P116 WeakPolarHBondContact O-CD 3.4Å
115D90.3Very high88.9Confident67 Ų6766.9 Ų66.936%0.35838%0.383SS..  trans-119.688.1177.9-176.312.4000111.6N112 V117 I118N112-D115 PolarHBondContact O-N 2.63Å; D115-V117 PolarHBondContact O-N 3.21Å; D115-V117 VanDerWaalsContact O-N 3.12Å; D115-V117 WeakPolarHBondContact OD1-CB 3.48Å; D115-V117 WeakPolarHBondContact OD1-CG2 3.3Å; D115-V117 PolarHBondContact OD1-N 2.85Å; D115-I118 WeakPolarHBondContact O-CG2 3.22Å; D115-I118 PolarHBondContact O-N 3.15Å
116P91.7Very high88.4Confident25 Ų2570.9 Ų70.916%0.16241%0.409CS..THydrogen-bonded Turntrans-65.4-15176.728.1-35.3000113.1M63 F65 E114 I118 V119M63-P116 HydrophobicContact CB-CB 4.08Å; M63-P116 HydrophobicContact CB-CG 4.17Å; F65-P116 HydrophobicContact CD2-CB 4.17Å; F65-P116 HydrophobicContact CE2-CB 3.59Å; F65-P116 HydrophobicContact CE2-CG 4.43Å; F65-P116 HydrophobicContact CZ-CB 3.97Å; E114-P116 WeakPolarHBondContact O-CD 3.4Å; P116-I118 VanDerWaalsContact C-N 3.28Å; P116-I118 PolarHBondContact O-N 2.81Å; P116-V119 PolarHBondContact O-N 2.81Å
117V92.2Very high88.2Confident50 Ų5070.9 Ų70.930%0.30341%0.41SS..Hα-helixtrans-66.4-33.9-179-174.80000110.8M63 D115 V119 W120 K121M63-V117 HydrophobicContact CE-CG2 3.82Å; M63-V117 HydrophobicContact SD-CG2 4.45Å; D115-V117 PolarHBondContact O-N 3.21Å; D115-V117 VanDerWaalsContact O-N 3.12Å; D115-V117 WeakPolarHBondContact OD1-CB 3.48Å; D115-V117 WeakPolarHBondContact OD1-CG2 3.3Å; D115-V117 PolarHBondContact OD1-N 2.85Å; V117-V119 PolarHBondContact O-N 2.78Å; V117-W120 PolarHBondContact O-N 3.19Å; V117-K121 HydrophobicContact CG1-CB 4.04Å; V117-K121 HydrophobicContact CG1-CD 3.85Å; V117-K121 HydrophobicContact CG1-CG 4.13Å; V117-K121 PolarHBondContact O-N 3.23Å
118I91.7Very high88Confident75 Ų7579.2 Ų79.239%0.38544%0.444SS..Hα-helixtrans-61.3-32.6-178.2-157.5169.3000112.7V111 D115 P116 W120 G122V111-I118 HydrophobicContact CG2-CG2 3.73Å; D115-I118 WeakPolarHBondContact O-CG2 3.22Å; D115-I118 PolarHBondContact O-N 3.15Å; P116-I118 VanDerWaalsContact C-N 3.28Å; P116-I118 PolarHBondContact O-N 2.81Å; I118-W120 VanDerWaalsContact C-N 3.27Å; I118-W120 PolarHBondContact O-N 3.49Å; I118-G122 WeakPolarHBondContact O-CA 3.3Å; I118-G122 PolarHBondContact O-N 2.89Å
119V91.6Very high88.1Confident6 Ų679.7 Ų79.74%0.03644%0.441CS..Hα-helixtrans-61.6-40.3175.6178.80000110.7A46 F65 P107 V111 P116 V117 G125 P127A46-V119 HydrophobicContact CB-CB 4.46Å; A46-V119 HydrophobicContact CB-CG1 3.87Å; A46-V119 HydrophobicContact CB-CG2 4.28Å; F65-V119 HydrophobicContact CE1-CG2 3.81Å; F65-V119 HydrophobicContact CZ-CG2 3.88Å; P107-V119 HydrophobicContact CB-CG1 4.38Å; P107-V119 HydrophobicContact CB-CG2 3.88Å; V111-V119 HydrophobicContact CG2-CG2 3.64Å; P116-V119 PolarHBondContact O-N 2.81Å; V117-V119 PolarHBondContact O-N 2.78Å; V119-G125 WeakPolarHBondContact O-CA 3.29Å; V119-P127 HydrophobicContact CG1-CG 3.67Å; V119-P127 WeakPolarHBondContact O-CD 3.35Å
120W92.6Very high88.6Confident17 Ų1777.1 Ų77.16%0.06441%0.409CS..Hα-helixtrans-98.2-27.8-168.9-59.1107.7000114.3A46 F47 K48 M63 V103 A105 V117 I118 Q130A46-W120 HydrophobicContact CB-CZ2 4.15Å; F47-W120 PolarHBondContact O-NE1 2.99Å; K48-W120 HydrophobicContact CB-CD2 3.92Å; K48-W120 HydrophobicContact CB-CE3 4.43Å; K48-W120 HydrophobicContact CB-CG 4.34Å; K48-W120 HydrophobicContact CB-CH2 4.34Å; K48-W120 HydrophobicContact CB-CZ2 3.82Å; K48-W120 HydrophobicContact CD-CB 4.34Å; K48-W120 HydrophobicContact CD-CD2 4.11Å; K48-W120 HydrophobicContact CD-CE3 4.46Å; K48-W120 HydrophobicContact CD-CG 4.04Å; M63-W120 HydrophobicContact SD-CB 4.4Å; M63-W120 HydrophobicContact SD-CG 4.29Å; V103-W120 HydrophobicContact CB-CH2 4.21Å; V103-W120 HydrophobicContact CB-CZ3 4.41Å; V103-W120 HydrophobicContact CG1-CH2 3.81Å; V103-W120 HydrophobicContact CG1-CZ3 3.75Å; A105-W120 HydrophobicContact CB-CH2 3.89Å; A105-W120 HydrophobicContact CB-CZ3 4.35Å; V117-W120 PolarHBondContact O-N 3.19Å; I118-W120 VanDerWaalsContact C-N 3.27Å; I118-W120 PolarHBondContact O-N 3.49Å; W120-Q130 HydrophobicContact CZ3-CG 4.5Å
121K90.5Very high89.1Confident148 Ų14872.3 Ų72.364%0.64338%0.381SS*.Hα-helixtrans-129.4-1.8-175-60.2-172-178.5179.90113.6V117V117-K121 HydrophobicContact CG1-CB 4.04Å; V117-K121 HydrophobicContact CG1-CD 3.85Å; V117-K121 HydrophobicContact CG1-CG 4.13Å; V117-K121 PolarHBondContact O-N 3.23Å
122G86.9Confident89.6Confident15 Ų1578.7 Ų78.716%0.15540%0.402CS..SBendtrans-72.4178176.200000112.4I118 N124 G125I118-G122 WeakPolarHBondContact O-CA 3.3Å; I118-G122 PolarHBondContact O-N 2.89Å; G122-N124 PolarHBondContact O-N 2.68Å; G122-N124 VanDerWaalsContact O-N 3.16Å; G122-G125 PolarHBondContact O-N 3.1Å
123P84.9Confident90Very high125 Ų12576.6 Ų76.681%0.81239%0.389SS*.THydrogen-bonded Turntrans-60.3-28.4-17523.6-33.9000113.7
124N83.4Confident90.3Very high141 Ų14179.1 Ų79.175%0.75440%0.399SS*.THydrogen-bonded Turntrans-97.76.5177.7-61.2-26.5000112.9G122G122-N124 PolarHBondContact O-N 2.68Å; G122-N124 VanDerWaalsContact O-N 3.16Å
125G81.8Confident90.5Very high23 Ų2371 Ų7124%0.23736%0.361CS..PPolyproline II helixtrans-101.7161.3-178.100000113.1V119 G122V119-G125 WeakPolarHBondContact O-CA 3.29Å; G122-G125 PolarHBondContact O-N 3.1Å
126P84.9Confident90.5Very high84 Ų8470.8 Ų70.855%0.54536%0.363SS..SBendcis-74.8156.3-8.333.7-36.2000111.4
127P89.1Confident90.4Very high21 Ų2169.9 Ų69.914%0.13636%0.357CS..PPolyproline II helixtrans-59.5144.3-177.1-24.837.1000111.8A105 V119 Q130A105-P127 HydrophobicContact CB-CB 3.74Å; A105-P127 HydrophobicContact CB-CG 3.67Å; V119-P127 HydrophobicContact CG1-CG 3.67Å; V119-P127 WeakPolarHBondContact O-CD 3.35Å; P127-Q130 WeakPolarHBondContact O-CG 3.38Å; P127-Q130 PolarHBondContact O-NE2 2.77Å
128K87.8Confident90.1Very high189 Ų18971.2 Ų71.282%0.82236%0.36SS*.SBendtrans-64.9-42.9-178.4-175.4179.7177.2-176.50112.2
129F91.3Very high89.8Confident69 Ų6969.7 Ų69.730%0.30335%0.35SS..SBendtrans-96.2121.7178.3-59.3-74.3000110.1S5 E7 L11S5-F129 WeakPolarHBondContact OG-CD1 3.42Å; S5-F129 VanDerWaalsContact OG-CE1 3.31Å; S5-F129 WeakPolarHBondContact OG-CE1 3.22Å; S5-F129 WeakPolarHBondContact OG-CZ 3.47Å; E7-F129 HydrophobicContact CB-CB 4.31Å; E7-F129 HydrophobicContact CB-CD2 4.24Å; E7-F129 HydrophobicContact CB-CG 4.45Å; E7-F129 WeakPolarHBondContact OE2-CD2 3.1Å; E7-F129 WeakPolarHBondContact OE2-CE2 3.07Å; L11-F129 HydrophobicContact CD1-CB 4.36Å
130Q94.6Very high89.6Confident62 Ų6270 Ų7029%0.2935%0.352SS..  trans-141.4142.8-179.8-61.3173.324.800109.5V103 I104 A105 W120 P127V103-Q130 HydrophobicContact CG1-CB 4.13Å; V103-Q130 HydrophobicContact CG1-CG 4.34Å; I104-Q130 VanDerWaalsContact O-CA 3.27Å; I104-Q130 WeakPolarHBondContact O-CA 3.49Å; A105-Q130 HydrophobicContact CB-CG 4.42Å; W120-Q130 HydrophobicContact CZ3-CG 4.5Å; P127-Q130 WeakPolarHBondContact O-CG 3.38Å; P127-Q130 PolarHBondContact O-NE2 2.77Å
131K95.9Very high89.2Confident40 Ų4073.2 Ų73.217%0.17438%0.375CS..EExtended strand (participates in β ladder)trans-112142.7166.5-179.3173.6-177.8168.80109.3L11 E12 V103 I104 F133L11-K131 HydrophobicContact CB-CB 4.04Å; L11-K131 HydrophobicContact CB-CD 4.48Å; L11-K131 HydrophobicContact CD1-CB 4.48Å; L11-K131 WeakPolarHBondContact O-CD 3.34Å; E12-K131 PolarHBondContact O-NZ 3.12Å; E12-K131 VanDerWaalsContact O-NZ 3.16Å; E12-K131 IonicContact OE1-NZ 2.91Å; E12-K131 IonicContact OE2-NZ 3.66Å; E12-K131 PolarHBondContact OE2-NZ 3.42Å; V103-K131 WeakPolarHBondContact CA-O 3.29Å; I104-K131 HydrophobicContact CD1-CB 4.02Å; I104-K131 HydrophobicContact CD1-CD 4.4Å; I104-K131 HydrophobicContact CD1-CG 4.49Å; I104-K131 HydrophobicContact CG1-CB 3.74Å; I104-K131 HydrophobicContact CG1-CG 4.47Å; I104-K131 WeakPolarHBondContact CG1-O 3.29Å; I104-K131 PolarHBondContact N-O 3.14Å; I104-K131 PolarHBondContact O-N 2.74Å; K131-F133 HydrophobicContact CD-CE1 4.38Å; K131-F133 HydrophobicContact CD-CE2 4.48Å; K131-F133 HydrophobicContact CD-CZ 3.9Å; K131-F133 HydrophobicContact CG-CE2 4.39Å; K131-F133 HydrophobicContact CG-CZ 4.21Å
132R95.9Very high88.7Confident161 Ų16169.6 Ų69.661%0.60837%0.367SS*.EExtended strand (participates in β ladder)trans-121.8125.9-177-60.9-176.3-179.5177.13.6109.4T101 I102 V103T101-R132 HydrophobicContact CG2-CB 4Å; T101-R132 HydrophobicContact CG2-CG 4.36Å; I102-R132 WeakPolarHBondContact O-CA 3.31Å; V103-R132 HydrophobicContact CG1-CG 4.32Å; V103-R132 HydrophobicContact CG2-CG 4.27Å
133F95.7Very high88.4Confident36 Ų3676.3 Ų76.316%0.15840%0.399CS..EExtended strand (participates in β ladder)trans-101108.4167.3-55.9-83.5000107.6V14 V16 L37 T101 I102 I104 K131V14-F133 WeakPolarHBondContact O-CZ 3.15Å; V16-F133 HydrophobicContact CB-CD1 4.25Å; V16-F133 HydrophobicContact CB-CG 4.22Å; V16-F133 HydrophobicContact CG2-CB 4.02Å; V16-F133 HydrophobicContact CG2-CD1 3.94Å; V16-F133 HydrophobicContact CG2-CD2 3.54Å; V16-F133 HydrophobicContact CG2-CE1 4.3Å; V16-F133 HydrophobicContact CG2-CE2 3.92Å; V16-F133 HydrophobicContact CG2-CG 3.55Å; V16-F133 HydrophobicContact CG2-CZ 4.29Å; L37-F133 HydrophobicContact CD1-CE2 4.4Å; T101-F133 CarbonylContact C-O 3.48Å; T101-F133 VanDerWaalsContact CA-O 3.29Å; T101-F133 WeakPolarHBondContact CA-O 3.13Å; I102-F133 HydrophobicContact CB-CB 4.37Å; I102-F133 HydrophobicContact CB-CD2 4.44Å; I102-F133 HydrophobicContact CG2-CD2 4.49Å; I102-F133 PolarHBondContact N-O 3.39Å; I102-F133 PolarHBondContact O-N 3.49Å; I104-F133 HydrophobicContact CD1-CE2 3.63Å; I104-F133 HydrophobicContact CD1-CZ 4.13Å; I104-F133 HydrophobicContact CG1-CE2 3.88Å; I104-F133 HydrophobicContact CG2-CE2 4.3Å; K131-F133 HydrophobicContact CD-CE1 4.38Å; K131-F133 HydrophobicContact CD-CE2 4.48Å; K131-F133 HydrophobicContact CD-CZ 3.9Å; K131-F133 HydrophobicContact CG-CE2 4.39Å; K131-F133 HydrophobicContact CG-CZ 4.21Å
134Q94.1Very high88.4Confident134 Ų13471.4 Ų71.463%0.62637%0.368SS*.EExtended strand (participates in β ladder)trans-89.1121.4171.4-68.6-175.2-74.700108.6H99 T101H99-Q134 PolarHBondContact NE2-NE2 3.01Å; T101-Q134 HydrophobicContact CG2-CG 4.3Å
135I93.1Very high88.6Confident2 Ų270.1 Ų70.11%0.0137%0.367CS..EExtended strand (participates in β ladder)trans-113.2107.7-179.5-52.7175.1000106.6V16 C18 L21 I35 H99 L100 I102V16-I135 HydrophobicContact CG1-CD1 3.96Å; C18-I135 HydrophobicContact CB-CD1 4.27Å; L21-I135 HydrophobicContact CD1-CG2 4.36Å; L21-I135 HydrophobicContact CG-CG2 3.79Å; I35-I135 HydrophobicContact CD1-CD1 3.73Å; I35-I135 HydrophobicContact CG2-CD1 4.46Å; H99-I135 CarbonylContact C-O 3.54Å; H99-I135 VanDerWaalsContact CA-O 3.26Å; H99-I135 WeakPolarHBondContact CA-O 3.48Å; H99-I135 WeakPolarHBondContact CB-O 3.45Å; L100-I135 HydrophobicContact CB-CB 4.46Å; L100-I135 PolarHBondContact N-O 2.99Å; L100-I135 PolarHBondContact O-N 3.3Å; I102-I135 HydrophobicContact CD1-CD1 3.84Å
136P91.5Very high88.8Confident63 Ų6371.3 Ų71.341%0.40937%0.367SS..EExtended strand (participates in β ladder)trans-60.3146178.225.5-34.9000111S19 S20 L21S19-P136 VanDerWaalsContact O-CD 3.26Å; S19-P136 WeakPolarHBondContact O-CD 3.42Å; S20-P136 CarbonylContact C-O 3.57Å; S20-P136 WeakPolarHBondContact CA-O 3.2Å; L21-P136 PolarHBondContact N-O 3.39Å
137V88.1Confident88.7Confident6 Ų667.3 Ų67.34%0.03634%0.341CS..EExtended strand (participates in β ladder)trans-98.9122.61731700000108.9L21 I23 D98 Y139L21-V137 HydrophobicContact CB-CG2 4.13Å; L21-V137 HydrophobicContact CD1-CG2 4.29Å; L21-V137 CarbonylContact O-C 3.6Å; L21-V137 WeakPolarHBondContact O-CA 3.33Å; I23-V137 HydrophobicContact CD1-CB 4.4Å; I23-V137 HydrophobicContact CD1-CG1 3.24Å; I23-V137 HydrophobicContact CD1-CG2 4.31Å; I23-V137 HydrophobicContact CG1-CG1 3.97Å; D98-V137 HydrophobicContact CB-CB 4.02Å; D98-V137 HydrophobicContact CB-CG1 4.47Å; D98-V137 PolarHBondContact O-N 2.85Å; V137-Y139 HydrophobicContact CG1-CD2 4.3Å; V137-Y139 HydrophobicContact CG1-CE1 4.3Å; V137-Y139 HydrophobicContact CG1-CE2 3.84Å
138E87.5Confident88.5Confident78 Ų7870.5 Ų70.536%0.36436%0.36SS..EExtended strand (participates in β ladder)trans-105.6120.6175.2-67.4172.6-154.200109.3S20 L21 R22 I23S20-E138 WeakPolarHBondContact CB-OE1 3.41Å; S20-E138 PolarHBondContact OG-OE1 2.9Å; L21-E138 PolarHBondContact O-N 2.96Å; R22-E138 CarbonylContact C-O 3.52Å; R22-E138 WeakPolarHBondContact CA-O 3.39Å; R22-E138 HydrophobicContact CG-CB 4.39Å; R22-E138 IonicContact NE-OE2 2.78Å; R22-E138 PolarHBondContact NE-OE2 3.31Å; R22-E138 VanDerWaalsContact NE-OE2 3.15Å; I23-E138 PolarHBondContact N-O 2.98Å
139Y85.3Confident88.5Confident44 Ų4466.3 Ų66.317%0.17335%0.349CS..EExtended strand (participates in β ladder)trans-85.9120.4175-64.6-86.2000110I23 L25 L56 T96 D98 V137I23-Y139 CarbonylContact O-C 3.6Å; I23-Y139 WeakPolarHBondContact O-CA 3.27Å; L25-Y139 HydrophobicContact CD1-CD1 4.3Å; L25-Y139 HydrophobicContact CD2-CD1 4.27Å; L25-Y139 HydrophobicContact CD2-CE1 4.08Å; L25-Y139 HydrophobicContact CG-CD1 4.11Å; L25-Y139 HydrophobicContact CG-CE1 4.38Å; L56-Y139 HydrophobicContact CD2-CE1 4.38Å; T96-Y139 HydrophobicContact CG2-CD2 3.85Å; T96-Y139 HydrophobicContact CG2-CE2 3.68Å; D98-Y139 HydrophobicContact CB-CE2 4.24Å; D98-Y139 PolarHBondContact OD2-OH 2.86Å; V137-Y139 HydrophobicContact CG1-CD2 4.3Å; V137-Y139 HydrophobicContact CG1-CE1 4.3Å; V137-Y139 HydrophobicContact CG1-CE2 3.84Å
140V86.5Confident88.1Confident12 Ų1265.3 Ų65.37%0.07335%0.347CS..EExtended strand (participates in β ladder)trans-95.4127.9-179.7178.40000108.6R22 I23 V24 S144 E146 A147 L150R22-V140 HydrophobicContact CB-CG2 3.97Å; I23-V140 PolarHBondContact O-N 3.41Å; V24-V140 HydrophobicContact CG2-CB 4.01Å; V24-V140 HydrophobicContact CG2-CG1 4.15Å; V140-S144 WeakPolarHBondContact CG1-OG 3.43Å; V140-E146 HydrophobicContact CG1-CB 4.1Å; V140-E146 HydrophobicContact CG1-CG 4.33Å; V140-E146 WeakPolarHBondContact CG2-OE1 3.23Å; V140-A147 HydrophobicContact CG1-CB 4.19Å; V140-L150 HydrophobicContact CB-CD1 4.45Å; V140-L150 HydrophobicContact CG2-CD1 4.1Å
141P83.6Confident87.5Confident85 Ų8564.4 Ų64.455%0.55234%0.343SS*.PPolyproline II helixtrans-58.9136.8177.4-23.733.2000111.5D143 S144 A147P141-D143 PolarHBondContact O-N 2.68Å; P141-S144 VanDerWaalsContact O-CB 3.31Å; P141-S144 WeakPolarHBondContact O-CB 3.28Å; P141-S144 PolarHBondContact O-N 2.94Å; P141-S144 VanDerWaalsContact O-N 3.07Å; P141-S144 PolarHBondContact O-OG 2.76Å; P141-A147 VanDerWaalsContact O-CB 3.27Å; P141-A147 WeakPolarHBondContact O-CB 3.41Å
142P80Confident86.9Confident72 Ų7266.6 Ų66.647%0.46836%0.36SS..THydrogen-bonded Turntrans-61.7-28.7-175.724.6-34.2000113.7V24 S144 A147V24-P142 HydrophobicContact CG1-CB 4.05Å; P142-S144 VanDerWaalsContact C-N 3.31Å; P142-S144 PolarHBondContact O-N 2.94Å; P142-A147 VanDerWaalsContact O-CB 3.28Å; P142-A147 WeakPolarHBondContact O-CB 3.22Å
143D81.3Confident86.2Confident156 Ų15661.1 Ų61.183%0.83435%0.348SS*.THydrogen-bonded Turntrans-872.3-179.8-52.9-50000113.6P141P141-D143 PolarHBondContact O-N 2.68Å
144S85Confident85.2Confident22 Ų2259.6 Ų59.615%0.15434%0.343CS..SBendtrans-77.6150.4-179.571.10000111.9V140 P141 P142 E146 A147 V148V140-S144 WeakPolarHBondContact CG1-OG 3.43Å; P141-S144 VanDerWaalsContact O-CB 3.31Å; P141-S144 WeakPolarHBondContact O-CB 3.28Å; P141-S144 PolarHBondContact O-N 2.94Å; P141-S144 VanDerWaalsContact O-N 3.07Å; P141-S144 PolarHBondContact O-OG 2.76Å; P142-S144 VanDerWaalsContact C-N 3.31Å; P142-S144 PolarHBondContact O-N 2.94Å; S144-E146 PolarHBondContact O-N 2.78Å; S144-E146 VanDerWaalsContact O-N 3.14Å; S144-A147 WeakPolarHBondContact O-CB 3.36Å; S144-A147 PolarHBondContact O-N 2.86Å; S144-A147 WeakPolarHBondContact OG-CB 3.16Å; S144-A147 PolarHBondContact OG-N 2.89Å; S144-A147 VanDerWaalsContact OG-N 3.14Å; S144-V148 PolarHBondContact O-N 3.14Å
145P87.5Confident84.3Confident114 Ų11459 Ų5974%0.7434%0.335SS*.Hα-helixtrans-59.4-28.3175.324.6-34.9000112.3V149P145-V149 PolarHBondContact O-N 3.14Å
146E85.1Confident83.5Confident48 Ų4861.5 Ų61.522%0.22436%0.355CS..Hα-helixtrans-70.3-37.5175.9-169.8-171.6149.600112.7R22 V140 S144 V148 V149 L150R22-E146 WeakPolarHBondContact CD-OE1 3.45Å; R22-E146 IonicContact CZ-OE1 3.93Å; R22-E146 IonicContact CZ-OE2 2.81Å; R22-E146 IonicContact NE-OE1 3.95Å; R22-E146 PolarHBondContact NE-OE1 2.92Å; R22-E146 VanDerWaalsContact NE-OE1 3.1Å; R22-E146 IonicContact NE-OE2 3.67Å; R22-E146 IonicContact NH1-OE1 2.77Å; R22-E146 PolarHBondContact NH1-OE1 3.14Å; R22-E146 IonicContact NH1-OE2 3.58Å; R22-E146 PolarHBondContact NH1-OE2 3.47Å; R22-E146 VanDerWaalsContact NH2-CD 3.27Å; R22-E146 IonicContact NH2-OE1 2.72Å; R22-E146 PolarHBondContact NH2-OE1 3.37Å; R22-E146 IonicContact NH2-OE2 3.62Å; R22-E146 PolarHBondContact NH2-OE2 3.21Å; V140-E146 HydrophobicContact CG1-CB 4.1Å; V140-E146 HydrophobicContact CG1-CG 4.33Å; V140-E146 WeakPolarHBondContact CG2-OE1 3.23Å; S144-E146 PolarHBondContact O-N 2.78Å; S144-E146 VanDerWaalsContact O-N 3.14Å; E146-V148 PolarHBondContact O-N 2.77Å; E146-V149 WeakPolarHBondContact O-CB 2.96Å; E146-V149 PolarHBondContact O-N 2.78Å; E146-L150 HydrophobicContact CG-CD1 4.35Å; E146-L150 PolarHBondContact O-N 3.47Å
147A84.7Confident82.3Confident0 Ų061.7 Ų61.70%035%0.35CS..Hα-helixtrans-59.2-38.8176.800000111.7V24 V140 P141 P142 S144 V149 L150 Q151V24-A147 HydrophobicContact CB-CB 4.32Å; V24-A147 HydrophobicContact CG1-CB 3.85Å; V24-A147 VanDerWaalsContact CG2-CA 3.48Å; V24-A147 HydrophobicContact CG2-CB 3.47Å; V24-A147 VanDerWaalsContact CG2-CB 3.47Å; V140-A147 HydrophobicContact CG1-CB 4.19Å; P141-A147 VanDerWaalsContact O-CB 3.27Å; P141-A147 WeakPolarHBondContact O-CB 3.41Å; P142-A147 VanDerWaalsContact O-CB 3.28Å; P142-A147 WeakPolarHBondContact O-CB 3.22Å; S144-A147 WeakPolarHBondContact O-CB 3.36Å; S144-A147 PolarHBondContact O-N 2.86Å; S144-A147 WeakPolarHBondContact OG-CB 3.16Å; S144-A147 PolarHBondContact OG-N 2.89Å; S144-A147 VanDerWaalsContact OG-N 3.14Å; A147-V149 VanDerWaalsContact C-N 3.29Å; A147-V149 PolarHBondContact O-N 2.87Å; A147-L150 PolarHBondContact O-N 3.02Å; A147-Q151 WeakPolarHBondContact O-CB 3.35Å; A147-Q151 VanDerWaalsContact O-CG 3.29Å; A147-Q151 WeakPolarHBondContact O-CG 3.09Å; A147-Q151 PolarHBondContact O-N 2.82Å
148V84.6Confident81.1Confident88 Ų8865.5 Ų65.553%0.53337%0.37SS..Hα-helixtrans-58.8-41.5174.3-177.20000111.3S144 E146 T152S144-V148 PolarHBondContact O-N 3.14Å; E146-V148 PolarHBondContact O-N 2.77Å; V148-T152 WeakPolarHBondContact O-CB 3.3Å; V148-T152 PolarHBondContact O-N 2.74Å; V148-T152 PolarHBondContact O-OG1 3.06Å
149V86.5Confident79.8Confident100 Ų10070.4 Ų70.461%0.60639%0.39SS*.Hα-helixtrans-65.8-47.7178178.10000111P145 E146 A147 T152 A153P145-V149 PolarHBondContact O-N 3.14Å; E146-V149 WeakPolarHBondContact O-CB 2.96Å; E146-V149 PolarHBondContact O-N 2.78Å; A147-V149 VanDerWaalsContact C-N 3.29Å; A147-V149 PolarHBondContact O-N 2.87Å; V149-T152 PolarHBondContact O-N 3.14Å; V149-A153 WeakPolarHBondContact O-CB 3.37Å; V149-A153 PolarHBondContact O-N 2.78Å
150L83.7Confident78.3Confident48 Ų4876.1 Ų76.125%0.25142%0.416SS..Hα-helixtrans-64.4-43.4-178.9-68.9173.8000112.2R22 V24 V140 E146 A147 A153 A154R22-L150 HydrophobicContact CB-CD1 4.05Å; V24-L150 HydrophobicContact CG2-CB 4.09Å; V24-L150 HydrophobicContact CG2-CD1 3.86Å; V140-L150 HydrophobicContact CB-CD1 4.45Å; V140-L150 HydrophobicContact CG2-CD1 4.1Å; E146-L150 HydrophobicContact CG-CD1 4.35Å; E146-L150 PolarHBondContact O-N 3.47Å; A147-L150 PolarHBondContact O-N 3.02Å; L150-A153 PolarHBondContact O-N 3.15Å; L150-A154 PolarHBondContact O-N 3.3Å
151Q81.6Confident76.6Confident44 Ų4479.1 Ų79.121%0.20644%0.442CS..Hα-helixtrans-66.9-41.6176.1-72.4177.55.600111.9E29 A147 A153 A154 R155E29-Q151 VanDerWaalsContact OE1-CB 3.3Å; E29-Q151 WeakPolarHBondContact OE1-CB 3.47Å; A147-Q151 WeakPolarHBondContact O-CB 3.35Å; A147-Q151 VanDerWaalsContact O-CG 3.29Å; A147-Q151 WeakPolarHBondContact O-CG 3.09Å; A147-Q151 PolarHBondContact O-N 2.82Å; Q151-A153 VanDerWaalsContact C-N 3.29Å; Q151-A153 PolarHBondContact O-N 2.95Å; Q151-A154 WeakPolarHBondContact O-CB 3.48Å; Q151-A154 PolarHBondContact O-N 2.79Å; Q151-A154 VanDerWaalsContact O-N 3.16Å; Q151-R155 WeakPolarHBondContact O-CG 3.42Å; Q151-R155 PolarHBondContact O-N 3.38Å
152T83.9Confident74.7Confident86 Ų8682.8 Ų82.853%0.52846%0.457SS..Hα-helixtrans-60.3-41175.1-60.30000111.3V148 V149 A156V148-T152 WeakPolarHBondContact O-CB 3.3Å; V148-T152 PolarHBondContact O-N 2.74Å; V148-T152 PolarHBondContact O-OG1 3.06Å; V149-T152 PolarHBondContact O-N 3.14Å; T152-A156 PolarHBondContact O-N 2.78Å; T152-A156 VanDerWaalsContact O-N 3.14Å
153A80.7Confident72.5Confident45 Ų4581.6 Ų81.637%0.37246%0.457SS..Hα-helixtrans-64.3-43.3174.800000111.9V149 L150 Q151 A156 F157V149-A153 WeakPolarHBondContact O-CB 3.37Å; V149-A153 PolarHBondContact O-N 2.78Å; L150-A153 PolarHBondContact O-N 3.15Å; Q151-A153 VanDerWaalsContact C-N 3.29Å; Q151-A153 PolarHBondContact O-N 2.95Å; A153-A156 WeakPolarHBondContact O-CB 3.5Å; A153-A156 PolarHBondContact O-N 3.46Å; A153-F157 VanDerWaalsContact O-CD2 3.24Å; A153-F157 WeakPolarHBondContact O-CD2 3.32Å; A153-F157 PolarHBondContact O-N 2.69Å; A153-F157 VanDerWaalsContact O-N 3.09Å
154A74.8Confident70.5Confident4 Ų479.3 Ų79.33%0.03345%0.454CS..Hα-helixtrans-59.3-46.8176.600000112.3Q31 L150 Q151 A156 F157 D158Q31-A154 HydrophobicContact CB-CB 4.41Å; Q31-A154 HydrophobicContact CG-CB 3.87Å; L150-A154 PolarHBondContact O-N 3.3Å; Q151-A154 WeakPolarHBondContact O-CB 3.48Å; Q151-A154 PolarHBondContact O-N 2.79Å; Q151-A154 VanDerWaalsContact O-N 3.16Å; A154-A156 VanDerWaalsContact C-N 3.26Å; A154-A156 PolarHBondContact O-N 2.82Å; A154-F157 WeakPolarHBondContact O-CB 3.5Å; A154-F157 PolarHBondContact O-N 3.24Å; A154-D158 PolarHBondContact O-N 3.1Å
155R76.4Confident68.4Low123 Ų12385.5 Ų85.546%0.46449%0.485SS..Hα-helixtrans-59.9-35.2175.3-69.6175.3178.1-173.4-2.4113.2E28 E29 Q151 F157 K159E28-R155 IonicContact OE2-NH2 2.98Å; E29-R155 IonicContact OE1-NE 3.67Å; E29-R155 WeakPolarHBondContact OE2-CG 3.31Å; E29-R155 IonicContact OE2-CZ 2.78Å; E29-R155 IonicContact OE2-NE 3.69Å; E29-R155 PolarHBondContact OE2-NE 3.16Å; E29-R155 IonicContact OE2-NH2 3.42Å; Q151-R155 WeakPolarHBondContact O-CG 3.42Å; Q151-R155 PolarHBondContact O-N 3.38Å; R155-F157 VanDerWaalsContact C-N 3.33Å; R155-K159 PolarHBondContact O-N 3.28Å
156A75.7Confident66.3Low53 Ų5387.7 Ų87.744%0.43849%0.485SS..Hα-helixtrans-70.5-30.3175.900000112.5T152 A153 A154 K160T152-A156 PolarHBondContact O-N 2.78Å; T152-A156 VanDerWaalsContact O-N 3.14Å; A153-A156 WeakPolarHBondContact O-CB 3.5Å; A153-A156 PolarHBondContact O-N 3.46Å; A154-A156 VanDerWaalsContact C-N 3.26Å; A154-A156 PolarHBondContact O-N 2.82Å; A156-K160 PolarHBondContact O-N 3.2Å
157F66Low64.4Low68 Ų6889.3 Ų89.330%0.29850%0.5SS..Hα-helixtrans-68.3-46.5174.8-90-70.4000112.5K34 A153 A154 R155 K159 K160 A161K34-F157 HydrophobicContact CD-CE1 4.21Å; K34-F157 HydrophobicContact CD-CZ 3.97Å; K34-F157 HydrophobicContact CG-CZ 4.48Å; A153-F157 VanDerWaalsContact O-CD2 3.24Å; A153-F157 WeakPolarHBondContact O-CD2 3.32Å; A153-F157 PolarHBondContact O-N 2.69Å; A153-F157 VanDerWaalsContact O-N 3.09Å; A154-F157 WeakPolarHBondContact O-CB 3.5Å; A154-F157 PolarHBondContact O-N 3.24Å; R155-F157 VanDerWaalsContact C-N 3.33Å; F157-K159 VanDerWaalsContact C-N 3.28Å; F157-K159 PolarHBondContact O-N 3.42Å; F157-K160 PolarHBondContact O-N 3.13Å; F157-A161 PolarHBondContact O-N 2.7Å
158D62.9Low63.3Low85 Ų8595.7 Ų95.746%0.45553%0.53SS..Hα-helixtrans-61.9-37.3178.4-80.7-35000111.9A154 K160 A161A154-D158 PolarHBondContact O-N 3.1Å; D158-K160 VanDerWaalsContact C-N 3.26Å; D158-K160 PolarHBondContact O-N 3.48Å; D158-A161 PolarHBondContact O-N 3.07Å
159K60.2Low62.1Low181 Ų18194.1 Ų94.179%0.78752%0.516SS*.Hα-helixtrans-64.8-26.1174.6-73.6-176.1-179.7-175.50114.1R155 F157R155-K159 PolarHBondContact O-N 3.28Å; F157-K159 VanDerWaalsContact C-N 3.28Å; F157-K159 PolarHBondContact O-N 3.42Å
160K54.2Low61.6Low165 Ų16593.4 Ų93.472%0.71751%0.507SS*.Hα-helixtrans-90.7-20.9178.3-77.9-169.3177.7-174.30113.5A156 F157 D158 D162 G163A156-K160 PolarHBondContact O-N 3.2Å; F157-K160 PolarHBondContact O-N 3.13Å; D158-K160 VanDerWaalsContact C-N 3.26Å; D158-K160 PolarHBondContact O-N 3.48Å; K160-D162 PolarHBondContact O-N 3.21Å; K160-D162 VanDerWaalsContact O-N 3.15Å; K160-G163 PolarHBondContact O-N 2.73Å
161A49.8Very low61.2Low74 Ų7497.2 Ų97.261%0.61252%0.523SS*.THydrogen-bonded Turntrans-65.9-13.7-177.500000113.9F157 D158 G163F157-A161 PolarHBondContact O-N 2.7Å; D158-A161 PolarHBondContact O-N 3.07Å; A161-G163 PolarHBondContact O-N 2.83Å
162D44.1Very low60.8Low163 Ų16397.1 Ų97.187%0.87252%0.523SS*.THydrogen-bonded Turntrans-70.2-10.8171.5-160.646.1000113.1K160K160-D162 PolarHBondContact O-N 3.21Å; K160-D162 VanDerWaalsContact O-N 3.15Å
163G34.2Very low59.9Low46 Ų46102.1 Ų102.147%0.47454%0.541SS..SBendtrans-121.1110175.100000112.5K160 A161K160-G163 PolarHBondContact O-N 2.73Å; A161-G163 PolarHBondContact O-N 2.83Å
164S39.2Very low58.6Low109 Ų109109.1 Ų109.176%0.76256%0.557SS**  trans61.587.3156.8-45.50000116.9E166S164-E166 PolarHBondContact O-N 3.45Å
165N39.9Very low57.5Low152 Ų152112.6 Ų112.681%0.81359%0.594SS**  trans-82.557.6171.8-15214.9000111.4
166E43.6Very low55.6Low159 Ų159120 Ų12074%0.74363%0.629SS**  trans-93.7130.7172.6-75.4-171.89900110.9S164 E168S164-E166 PolarHBondContact O-N 3.45Å; E166-E168 PolarHBondContact O-N 3.2Å
167P46.6Very low54.6Low82 Ų82123.4 Ų123.453%0.53264%0.639SS.*  trans-72.398.6179.230.9-34.4000109.7E169P167-E169 VanDerWaalsContact C-N 3.35Å; P167-E169 PolarHBondContact O-N 2.95Å
168E60.9Low53.9Low134 Ų134126.3 Ų126.363%0.62666%0.657SS**  trans-71.390.9170.9-68.8-179.6137.200109.6K73 E166 E170K73-E168 HydrophobicContact CD-CB 4.22Å; K73-E168 VanDerWaalsContact CD-O 3.26Å; K73-E168 WeakPolarHBondContact CD-O 3.12Å; K73-E168 WeakPolarHBondContact CE-O 3.26Å; K73-E168 WeakPolarHBondContact CG-O 3.25Å; K73-E168 IonicContact NZ-OE2 3.1Å; K73-E168 PolarHBondContact NZ-OE2 2.85Å; E166-E168 PolarHBondContact O-N 3.2Å; E168-E170 PolarHBondContact O-N 3.12Å
169E60.1Low53.4Low55 Ų55128.6 Ų128.626%0.25767%0.668SS.*PPolyproline II helixtrans-64117.1155-64.2-173.5120.400107.5R67 R70 P167R67-E169 WeakPolarHBondContact CD-OE2 3.25Å; R67-E169 IonicContact CZ-OE2 3.33Å; R67-E169 PolarHBondContact N-OE1 3.23Å; R67-E169 IonicContact NE-OE2 2.92Å; R67-E169 IonicContact NH1-OE2 2.83Å; R67-E169 PolarHBondContact NH1-OE2 3.05Å; R70-E169 HydrophobicContact CB-CB 4.3Å; P167-E169 VanDerWaalsContact C-N 3.35Å; P167-E169 PolarHBondContact O-N 2.95Å
170E75.1Confident53.1Low85 Ų85125.5 Ų125.540%0.39766%0.661SS.*EExtended strand (participates in β ladder)trans-84.8126.9177.5-161.7178.2111.400109.1R36 R70 A71 E168 M172R36-E170 IonicContact CZ-OE1 2.89Å; R36-E170 IonicContact NH1-OE1 2.68Å; R36-E170 VanDerWaalsContact NH2-CD 3.33Å; R36-E170 IonicContact NH2-OE1 3.99Å; R36-E170 PolarHBondContact NH2-OE1 2.87Å; R36-E170 IonicContact NH2-OE2 3.72Å; R70-E170 WeakPolarHBondContact CA-O 3.42Å; A71-E170 HydrophobicContact CB-CB 4.49Å; A71-E170 PolarHBondContact N-O 2.85Å; A71-E170 PolarHBondContact O-N 3.14Å; E168-E170 PolarHBondContact O-N 3.12Å; E170-M172 PolarHBondContact O-N 3.05Å
171E75.8Confident53Low129 Ų129123 Ų12360%0.60366%0.657SS**EExtended strand (participates in β ladder)trans-68.6124.7173.7-160.1157.3133.200110R70R70-E171 IonicContact CZ-OE2 2.63Å; R70-E171 IonicContact NH1-OE2 3.15Å; R70-E171 PolarHBondContact NH1-OE2 3.32Å; R70-E171 IonicContact NH2-OE2 3.21Å; R70-E171 PolarHBondContact NH2-OE2 3.46Å
172M73Confident53.2Low41 Ų41126.3 Ų126.320%0.20266%0.66CS.*PPolyproline II helixtrans-81.1123173.1-63.4-175.8-176.800109.3C38 M69 A71 E170 R174C38-M172 VanDerWaalsContact CA-CE 3.42Å; C38-M172 HydrophobicContact CB-CE 3.42Å; C38-M172 VanDerWaalsContact CB-CE 3.42Å; M69-M172 WeakPolarHBondContact O-CB 3.06Å; M69-M172 PolarHBondContact O-N 3.21Å; M69-M172 VanDerWaalsContact O-N 3.07Å; A71-M172 HydrophobicContact CB-CE 3.63Å; E170-M172 PolarHBondContact O-N 3.05Å; M172-R174 PolarHBondContact O-N 3.13Å
173Q64.2Low53.8Low192 Ų192123.6 Ų123.690%0.89765%0.645SS**PPolyproline II helixtrans-60.8122171.3-67.6-176.15.400109.1G175Q173-G175 PolarHBondContact O-N 2.97Å
174R53.9Low55.3Low191 Ų191129.6 Ų129.672%0.72166%0.658SS**  trans-61.5108167.3-78.6-176.9169.3-160.9-3.1107.2M69 M172 K176M69-R174 HydrophobicContact CE-CG 3.7Å; M172-R174 PolarHBondContact O-N 3.13Å; R174-K176 PolarHBondContact O-N 3.16Å; R174-K176 VanDerWaalsContact O-N 3.13Å
175G51.7Low56.7Low77 Ų77131.3 Ų131.379%0.79465%0.65SS**  trans-52.8120.8163.800000107.8Q173Q173-G175 PolarHBondContact O-N 2.97Å
176K35.6Very low58.2Low279 Ų279129.5 Ų129.5100%1.21364%0.635SS**  trans-62.70172.7-79-179.9172.4-179.20110.7R174R174-K176 PolarHBondContact O-N 3.16Å; R174-K176 VanDerWaalsContact O-N 3.13Å

Retrieved 176 of 176 residues in 203.2 ms (Link to these results)

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