A0A077ZAP7_TRITR Loading...

DUF1758 domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZAP7, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 195 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
1M31.6Very low39.6Very low243 Ų24399.7 Ų99.7100%1.19758%0.579SS**  0123.60-70.8175.417400106.9G3M1-G3 PolarHBondContact O-N 3.06Å
2N29.5Very low41.6Very low171 Ų17193.7 Ų93.791%0.91454%0.544SS*.  trans-64.9106.7-178.9-80.9-11.8000108.7S4N2-S4 PolarHBondContact O-N 2.98Å
3G28.4Very low43.6Very low69 Ų6990.2 Ų90.271%0.71153%0.526SS*.  trans-62.9103.1174.600000109.2M1 N5M1-G3 PolarHBondContact O-N 3.06Å; G3-N5 PolarHBondContact O-N 3.42Å
4S32.1Very low45.9Very low61 Ų6184.7 Ų84.743%0.42750%0.495SS..  trans-65112.2166.344.60000107.8N2 I6 W194N2-S4 PolarHBondContact O-N 2.98Å; S4-I6 PolarHBondContact O-N 3.44Å; S4-W194 VanDerWaalsContact CB-CZ2 3.43Å
5N29.9Very low48.2Very low156 Ų15682.7 Ų82.783%0.83448%0.48SS*.  trans-63.6104.7172.1-71.3-33.9000108.7G3G3-N5 PolarHBondContact O-N 3.42Å
6I35.3Very low50.3Low58 Ų5877.8 Ų77.830%0.29745%0.451SS..  trans-83.5124.6176.5-59.2179.6000107.9S4 D190 L193S4-I6 PolarHBondContact O-N 3.44Å; I6-D190 VanDerWaalsContact CD1-OD1 3.23Å; I6-D190 WeakPolarHBondContact CD1-OD1 3.41Å; I6-L193 HydrophobicContact CG2-CD1 3.52Å
7V32.6Very low52.4Low86 Ų8673.2 Ų73.252%0.52143%0.425SS..  trans-92.1104.5170.9179.30000107.5L9V7-L9 PolarHBondContact O-N 3.16Å
8L42.6Very low54.3Low102 Ų10271.4 Ų71.453%0.53442%0.417SS..  trans-70.7112.3170.5-77.2154.1000108.7S10 V189L8-S10 PolarHBondContact O-N 3.34Å; L8-V189 HydrophobicContact CD2-CB 3.71Å; L8-V189 HydrophobicContact CD2-CG1 3.42Å; L8-V189 VanDerWaalsContact CD2-CG1 3.42Å; L8-V189 HydrophobicContact CD2-CG2 4.12Å; L8-V189 HydrophobicContact CG-CG1 4.48Å
9L47.5Very low55.8Low49 Ų4971 Ų7126%0.25743%0.429SS..  trans-72.4123.4168.3-63.3178.9000108V7 V11 V12 L118V7-L9 PolarHBondContact O-N 3.16Å; L9-V11 WeakPolarHBondContact CB-O 3.25Å; L9-V11 PolarHBondContact O-N 3.2Å; L9-V11 VanDerWaalsContact O-N 3.17Å; L9-V12 HydrophobicContact CB-CG1 4.24Å; L9-L118 HydrophobicContact CD1-CD1 4.44Å; L9-L118 HydrophobicContact CD1-CD2 4.23Å; L9-L118 HydrophobicContact CD2-CD1 4.12Å
10S62.5Low57.2Low61 Ų6176 Ų7643%0.42745%0.453SS..SBendtrans-65.1-15.8173.262.20000112.3L8 Q28 L29L8-S10 PolarHBondContact O-N 3.34Å; S10-Q28 CarbonylContact O-C 3.39Å; S10-Q28 WeakPolarHBondContact O-CA 3.26Å; S10-L29 PolarHBondContact O-N 3.16Å
11V63.8Low58.6Low41 Ų4178.2 Ų78.225%0.24845%0.454CS..EExtended strand (participates in β ladder)trans-126.4118.3175.3-177.40000108.9L9 Y26 A27 Q28 I123L9-V11 WeakPolarHBondContact CB-O 3.25Å; L9-V11 PolarHBondContact O-N 3.2Å; L9-V11 VanDerWaalsContact O-N 3.17Å; V11-Y26 HydrophobicContact CG1-CD1 4.15Å; V11-Y26 HydrophobicContact CG1-CG 4.32Å; V11-A27 CarbonylContact C-O 3.57Å; V11-A27 VanDerWaalsContact CA-O 3.28Å; V11-A27 WeakPolarHBondContact CA-O 3.3Å; V11-Q28 HydrophobicContact CG2-CB 4.38Å; V11-Q28 HydrophobicContact CG2-CG 4.33Å; V11-I123 HydrophobicContact CG1-CD1 4.13Å
12V63.6Low61.2Low27 Ų2769.6 Ų69.616%0.16442%0.415CS..EExtended strand (participates in β ladder)trans-117.5140-177.1-67.50000111L9 V14 Y26 A27 L29L9-V12 HydrophobicContact CB-CG1 4.24Å; V12-V14 HydrophobicContact CG2-CG1 4.07Å; V12-Y26 WeakPolarHBondContact O-CA 3.47Å; V12-A27 HydrophobicContact CG2-CB 4.25Å; V12-A27 PolarHBondContact N-O 3.1Å; V12-A27 PolarHBondContact O-N 3Å; V12-L29 HydrophobicContact CG1-CD1 4.2Å; V12-L29 HydrophobicContact CG2-CD1 4.48Å; V12-L29 HydrophobicContact CG2-CD2 4.32Å; V12-L29 HydrophobicContact CG2-CG 4.26Å
13P67.2Low63.8Low48 Ų4863.1 Ų63.131%0.31238%0.382SS..EExtended strand (participates in β ladder)trans-68136.1171.129.7-33.3000109.6T25 Y26 V79P13-T25 WeakPolarHBondContact CA-O 3.31Å; P13-Y26 HydrophobicContact CB-CD1 4.21Å; P13-Y26 HydrophobicContact CB-CE1 3.76Å; P13-V79 HydrophobicContact CB-CG2 3.73Å; P13-V79 HydrophobicContact CG-CG2 3.86Å; P13-V79 WeakPolarHBondContact O-CG2 3.28Å
14V75.7Confident66.1Low14 Ų1464.5 Ų64.59%0.08538%0.378CS..EExtended strand (participates in β ladder)trans-141.9162.2178.2-61.40000110.9V12 T25 A27 I76V12-V14 HydrophobicContact CG2-CG1 4.07Å; V14-T25 HydrophobicContact CG2-CG2 3.74Å; V14-T25 PolarHBondContact N-O 3.25Å; V14-T25 PolarHBondContact O-N 2.97Å; V14-T25 VanDerWaalsContact O-O 3.06Å; V14-A27 HydrophobicContact CG1-CB 4Å; V14-A27 HydrophobicContact CG2-CB 3.89Å; V14-I76 HydrophobicContact CB-CG2 3.84Å; V14-I76 HydrophobicContact CG1-CG2 3.89Å; V14-I76 HydrophobicContact CG2-CG2 4.27Å
15M80.1Confident68.2Low55 Ų5562.7 Ų62.727%0.27137%0.365SS..EExtended strand (participates in β ladder)trans-106116.2170.5-66-66.5-110.600108.6V22 P24 I76 R77M15-V22 HydrophobicContact CB-CG1 3.99Å; M15-V22 HydrophobicContact CE-CG1 3.85Å; M15-V22 HydrophobicContact CG-CG1 4.46Å; M15-V22 HydrophobicContact SD-CG1 4.26Å; M15-P24 WeakPolarHBondContact SD-CA 3.22Å; M15-P24 HydrophobicContact SD-CB 3.64Å; M15-I76 CarbonylContact O-C 3.43Å; M15-R77 HydrophobicContact CB-CB 4.09Å; M15-R77 PolarHBondContact N-O 3.17Å; M15-R77 PolarHBondContact O-N 2.99Å
16T83Confident70.1Confident4 Ų459 Ų593%0.02534%0.339CS..EExtended strand (participates in β ladder)trans-82.9139.3168.854.80000109.4V22 V23 T25 L42 K46 F74 Q75T16-V22 WeakPolarHBondContact O-CA 3.49Å; T16-V23 PolarHBondContact N-O 3.22Å; T16-V23 PolarHBondContact O-N 3.09Å; T16-V23 PolarHBondContact OG1-O 3.18Å; T16-T25 HydrophobicContact CG2-CG2 3.72Å; T16-L42 HydrophobicContact CG2-CD2 3.76Å; T16-K46 VanDerWaalsContact O-CE 3.25Å; T16-K46 WeakPolarHBondContact O-CE 3.23Å; T16-K46 PolarHBondContact O-NZ 3.17Å; T16-K46 WeakPolarHBondContact OG1-CE 2.92Å; T16-F74 HydrophobicContact CG2-CD2 4.06Å; T16-F74 HydrophobicContact CG2-CE2 3.88Å; T16-Q75 CarbonylContact C-O 3.52Å; T16-Q75 WeakPolarHBondContact CA-O 3.38Å
17A86Confident72Confident0 Ų057.4 Ų57.40%034%0.335CS..EExtended strand (participates in β ladder)trans-133.1141.3-179.100000111.8R21 V22 Q75 R77A17-R21 WeakPolarHBondContact CA-O 3.34Å; A17-V22 HydrophobicContact CB-CG2 4.18Å; A17-Q75 HydrophobicContact CB-CB 4.08Å; A17-Q75 PolarHBondContact N-O 2.87Å; A17-Q75 PolarHBondContact O-N 3.42Å; A17-R77 HydrophobicContact CB-CG 4.31Å
18S85.5Confident73.9Confident41 Ų4156 Ų5629%0.28732%0.323SS..EExtended strand (participates in β ladder)trans-151.9111.8171-178.70000108.4D20 R21 L48S18-D20 PolarHBondContact O-N 2.93Å; S18-R21 PolarHBondContact N-O 3.19Å; S18-R21 WeakPolarHBondContact O-CB 3.49Å; S18-R21 PolarHBondContact O-N 3.37Å; S18-L48 VanDerWaalsContact OG-CD2 3.3Å; S18-L48 WeakPolarHBondContact OG-CD2 3.5Å
19G83.9Confident75.1Confident63 Ų6353.4 Ų53.465%0.64931%0.309SS*.THydrogen-bonded Turntrans52.7-130.3-164.800000111R21G19-R21 VanDerWaalsContact C-N 3.29Å; G19-R21 PolarHBondContact O-N 2.71Å
20D84.2Confident76.1Confident170 Ų17053.1 Ų53.191%0.90931%0.307SS*.THydrogen-bonded Turntrans-80.4-6.8179.9-57.6-35.8000113.8S18 V22S18-D20 PolarHBondContact O-N 2.93Å; D20-V22 PolarHBondContact O-N 3.23Å
21R86.5Confident76.1Confident123 Ų12355 Ų5546%0.46432%0.316SS..EExtended strand (participates in β ladder)trans-85.1117.7-178.6-62.2176-175.3-12314.8109.2A17 S18 G19 K46 H47A17-R21 WeakPolarHBondContact CA-O 3.34Å; S18-R21 PolarHBondContact N-O 3.19Å; S18-R21 WeakPolarHBondContact O-CB 3.49Å; S18-R21 PolarHBondContact O-N 3.37Å; G19-R21 VanDerWaalsContact C-N 3.29Å; G19-R21 PolarHBondContact O-N 2.71Å; R21-K46 HydrophobicContact CB-CD 4.07Å; R21-K46 WeakPolarHBondContact CD-O 3.36Å; R21-K46 PolarHBondContact O-NZ 2.78Å; R21-H47 PolarHBondContact NH1-CD2 3.46Å; R21-H47 PolarHBondContact NH1-NE2 2.9Å
22V86.2Confident75.8Confident63 Ų6356 Ų5638%0.38234%0.335SS..EExtended strand (participates in β ladder)trans-119.8134.2173.5-172.20000109.8M15 T16 A17 D20M15-V22 HydrophobicContact CB-CG1 3.99Å; M15-V22 HydrophobicContact CE-CG1 3.85Å; M15-V22 HydrophobicContact CG-CG1 4.46Å; M15-V22 HydrophobicContact SD-CG1 4.26Å; T16-V22 WeakPolarHBondContact O-CA 3.49Å; A17-V22 HydrophobicContact CB-CG2 4.18Å; D20-V22 PolarHBondContact O-N 3.23Å
23V82.2Confident75.8Confident35 Ų3558 Ų5821%0.21235%0.345CS..EExtended strand (participates in β ladder)trans-139.4121.3-174.8172.10000107.9T16 L42 K46T16-V23 PolarHBondContact N-O 3.22Å; T16-V23 PolarHBondContact O-N 3.09Å; T16-V23 PolarHBondContact OG1-O 3.18Å; V23-L42 HydrophobicContact CG1-CD1 4.08Å; V23-K46 HydrophobicContact CB-CD 4.49Å; V23-K46 HydrophobicContact CG2-CD 3.98Å; V23-K46 VanDerWaalsContact CG2-NZ 3.34Å
24P78.4Confident75.6Confident97 Ų9761.4 Ų61.463%0.6336%0.357SS*.EExtended strand (participates in β ladder)trans-67.9135.6172.727.9-32.8000110.3M15M15-P24 WeakPolarHBondContact SD-CA 3.22Å; M15-P24 HydrophobicContact SD-CB 3.64Å
25T74.8Confident75.2Confident24 Ų2462.1 Ų62.115%0.14737%0.368CS..EExtended strand (participates in β ladder)trans-154.3-171177-160.80000111P13 V14 T16 L42P13-T25 WeakPolarHBondContact CA-O 3.31Å; V14-T25 HydrophobicContact CG2-CG2 3.74Å; V14-T25 PolarHBondContact N-O 3.25Å; V14-T25 PolarHBondContact O-N 2.97Å; V14-T25 VanDerWaalsContact O-O 3.06Å; T16-T25 HydrophobicContact CG2-CG2 3.72Å; T25-L42 HydrophobicContact CG2-CD2 4.17Å
26Y71.2Confident75.1Confident78 Ų7860.9 Ų60.931%0.30636%0.363SS..EExtended strand (participates in β ladder)trans-120.8136.9176.9-65.3-85.1000109.2V11 V12 P13 V121 I123V11-Y26 HydrophobicContact CG1-CD1 4.15Å; V11-Y26 HydrophobicContact CG1-CG 4.32Å; V12-Y26 WeakPolarHBondContact O-CA 3.47Å; P13-Y26 HydrophobicContact CB-CD1 4.21Å; P13-Y26 HydrophobicContact CB-CE1 3.76Å; Y26-V121 HydrophobicContact CD1-CG2 4.21Å; Y26-V121 HydrophobicContact CD2-CG2 4.23Å; Y26-V121 HydrophobicContact CE1-CG2 3.39Å; Y26-V121 HydrophobicContact CE2-CB 4.44Å; Y26-V121 HydrophobicContact CE2-CG2 3.45Å; Y26-V121 VanDerWaalsContact CE2-CG2 3.45Å; Y26-V121 WeakPolarHBondContact OH-CG1 3.46Å; Y26-V121 WeakPolarHBondContact OH-CG2 3.38Å; Y26-I123 HydrophobicContact CD1-CD1 4.26Å; Y26-I123 HydrophobicContact CD2-CD1 4.22Å; Y26-I123 HydrophobicContact CG-CD1 3.97Å
27A73.6Confident75.1Confident24 Ų2463.7 Ų63.720%0.19838%0.378CS..EExtended strand (participates in β ladder)trans-108.9135.3171.500000108.9V11 V12 V14V11-A27 CarbonylContact C-O 3.57Å; V11-A27 VanDerWaalsContact CA-O 3.28Å; V11-A27 WeakPolarHBondContact CA-O 3.3Å; V12-A27 HydrophobicContact CG2-CB 4.25Å; V12-A27 PolarHBondContact N-O 3.1Å; V12-A27 PolarHBondContact O-N 3Å; V14-A27 HydrophobicContact CG1-CB 4Å; V14-A27 HydrophobicContact CG2-CB 3.89Å
28Q72.8Confident74.8Confident58 Ų5864 Ų6427%0.27138%0.379SS..EExtended strand (participates in β ladder)trans-91.5123168.6-176.1175.8-40.700108.5S10 V11 D30S10-Q28 CarbonylContact O-C 3.39Å; S10-Q28 WeakPolarHBondContact O-CA 3.26Å; V11-Q28 HydrophobicContact CG2-CB 4.38Å; V11-Q28 HydrophobicContact CG2-CG 4.33Å; Q28-D30 HydrophobicContact CG-CB 4.46Å; Q28-D30 PolarHBondContact O-N 3.07Å
29L68.7Low74.6Confident47 Ų4763.2 Ų63.225%0.24637%0.373CS..  trans-77.8104.3169.1-57.4178.9000107.2S10 V12 L185 V189S10-L29 PolarHBondContact O-N 3.16Å; V12-L29 HydrophobicContact CG1-CD1 4.2Å; V12-L29 HydrophobicContact CG2-CD1 4.48Å; V12-L29 HydrophobicContact CG2-CD2 4.32Å; V12-L29 HydrophobicContact CG2-CG 4.26Å; L29-L185 HydrophobicContact CD2-CB 4.43Å; L29-L185 HydrophobicContact CD2-CD1 4.11Å; L29-L185 HydrophobicContact CD2-CD2 4.31Å; L29-V189 HydrophobicContact CD1-CG2 3.96Å
30D67.8Low74.2Confident42 Ų4263.1 Ų63.123%0.22536%0.356CS..  trans-124.6101.6-177.3-171.5-7.7000109.5Q28 G32 N33Q28-D30 HydrophobicContact CG-CB 4.46Å; Q28-D30 PolarHBondContact O-N 3.07Å; D30-G32 PolarHBondContact O-N 3.22Å; D30-G32 WeakPolarHBondContact OD1-CA 3.36Å; D30-G32 PolarHBondContact OD1-N 3.15Å; D30-N33 PolarHBondContact O-N 3.32Å; D30-N33 PolarHBondContact OD2-ND2 2.67Å
31T62.3Low74.1Confident100 Ų10061.5 Ų61.561%0.61334%0.337SS*.THydrogen-bonded Turntrans-74-7.3177.454.60000112.8N33 I182T31-N33 VanDerWaalsContact C-N 3.34Å; T31-I182 HydrophobicContact CG2-CD1 4.27Å
32G58.8Low73.9Confident63 Ų6356.1 Ų56.165%0.64932%0.317SS*.THydrogen-bonded Turntrans-83.4-6.6174.400000114.1D30D30-G32 PolarHBondContact O-N 3.22Å; D30-G32 WeakPolarHBondContact OD1-CA 3.36Å; D30-G32 PolarHBondContact OD1-N 3.15Å
33N62.4Low73.9Confident68 Ų6853.3 Ų53.336%0.36430%0.3SS..  trans-105.7132.2175.3-63.3-40.6000110.7D30 T31 G35D30-N33 PolarHBondContact O-N 3.32Å; D30-N33 PolarHBondContact OD2-ND2 2.67Å; T31-N33 VanDerWaalsContact C-N 3.34Å; N33-G35 VanDerWaalsContact C-N 3.26Å; N33-G35 PolarHBondContact O-N 3.1Å
34E63.7Low74.1Confident120 Ų12059.9 Ų59.956%0.56132%0.321SS*.SBendtrans-75.9-13.9177.8-63.9-172.9159.200113.5D170E34-D170 PolarHBondContact OE1-N 3.32Å
35G67.9Low74.3Confident30 Ų3059.6 Ų59.631%0.30931%0.311SS..SBendtrans-147.2160.4-176.700000112.9N33N33-G35 VanDerWaalsContact C-N 3.26Å; N33-G35 PolarHBondContact O-N 3.1Å
36P77.8Confident74.6Confident28 Ų2858.6 Ų58.618%0.18231%0.305CS..  trans-72.6136.2179.926.5-28.8000111.4M87 A90 I91P36-M87 HydrophobicContact CB-CE 3.23Å; P36-M87 HydrophobicContact CG-CE 3.66Å; P36-A90 HydrophobicContact CB-CB 4.18Å; P36-A90 HydrophobicContact CG-CB 3.96Å; P36-A90 CarbonylContact O-C 3.5Å; P36-A90 VanDerWaalsContact O-CA 3.23Å; P36-A90 WeakPolarHBondContact O-CA 3.24Å; P36-I91 PolarHBondContact O-N 3.42Å
37L82Confident75.5Confident64 Ų6461 Ų6134%0.33532%0.319SS..EExtended strand (participates in β ladder)trans-108.3142.7174.4-55.8-178.1000109.9I91 V93 L96L37-I91 WeakPolarHBondContact CA-O 3.2Å; L37-I91 HydrophobicContact CD2-CB 3.85Å; L37-V93 HydrophobicContact CB-CG2 4.35Å; L37-V93 HydrophobicContact CD2-CG1 4.16Å; L37-L96 HydrophobicContact CB-CD2 3.78Å; L37-L96 HydrophobicContact CD1-CD2 3.83Å; L37-L96 HydrophobicContact CG-CD2 4.48Å
38I80.3Confident76.2Confident5 Ų560.5 Ų60.53%0.02631%0.313CS..EExtended strand (participates in β ladder)trans-134.3137175.9-175.7170.3000110.1L42 V43 L48 T72 F74 A90 I91 V92 V93I38-L42 HydrophobicContact CD1-CB 4.17Å; I38-L42 HydrophobicContact CD1-CD2 3.84Å; I38-L42 HydrophobicContact CD1-CG 4.11Å; I38-L42 HydrophobicContact CG1-CB 4.02Å; I38-L42 HydrophobicContact CG1-CD2 3.96Å; I38-L42 HydrophobicContact CG1-CG 4.37Å; I38-V43 HydrophobicContact CD1-CG2 4.04Å; I38-V43 HydrophobicContact CG1-CG2 4.11Å; I38-V43 HydrophobicContact CG2-CG2 3.93Å; I38-L48 HydrophobicContact CD1-CD1 3.82Å; I38-T72 HydrophobicContact CG2-CG2 3.67Å; I38-F74 HydrophobicContact CB-CE1 4.1Å; I38-F74 HydrophobicContact CB-CZ 4.35Å; I38-F74 HydrophobicContact CD1-CD1 3.88Å; I38-F74 HydrophobicContact CD1-CE1 3.63Å; I38-F74 HydrophobicContact CD1-CE2 4.33Å; I38-F74 HydrophobicContact CD1-CG 4.34Å; I38-F74 HydrophobicContact CD1-CZ 3.89Å; I38-F74 HydrophobicContact CG1-CE1 4.39Å; I38-F74 HydrophobicContact CG2-CE1 4.32Å; I38-A90 HydrophobicContact CG2-CB 4.09Å; I38-I91 PolarHBondContact N-O 3.44Å; I38-V92 HydrophobicContact CG2-CG2 4.17Å; I38-V92 WeakPolarHBondContact O-CA 3.27Å; I38-V93 PolarHBondContact O-N 3.22Å
39T80.8Confident77.1Confident25 Ų2561.8 Ų61.815%0.15333%0.325CS..EExtended strand (participates in β ladder)trans-70.6142.1177.462.40000111.8R41 L42 V43 V93 L96T39-R41 PolarHBondContact O-N 2.81Å; T39-R41 VanDerWaalsContact O-N 3.14Å; T39-L42 PolarHBondContact O-N 3.13Å; T39-L42 PolarHBondContact OG1-N 3.36Å; T39-V43 PolarHBondContact O-N 3.03Å; T39-V43 VanDerWaalsContact O-N 3.17Å; T39-V93 CarbonylContact C-O 3.54Å; T39-V93 VanDerWaalsContact CA-O 3.28Å; T39-V93 WeakPolarHBondContact CA-O 3.48Å; T39-L96 HydrophobicContact CG2-CB 4.33Å; T39-L96 HydrophobicContact CG2-CD1 3.94Å; T39-L96 HydrophobicContact CG2-CG 3.91Å
40E75.8Confident78.1Confident61 Ų6163.9 Ų63.929%0.28533%0.333SS..Hα-helixtrans-50.2-37.9171.1-79.5-175.6-147.400112.4L42 V43 R44 V92 V93E40-L42 VanDerWaalsContact C-N 3.28Å; E40-L42 PolarHBondContact O-N 3.16Å; E40-V43 WeakPolarHBondContact O-CB 3.49Å; E40-V43 PolarHBondContact O-N 2.85Å; E40-R44 WeakPolarHBondContact O-CG 3.39Å; E40-R44 PolarHBondContact O-N 3.3Å; E40-R44 IonicContact OE2-CZ 2.88Å; E40-R44 IonicContact OE2-NH2 3.4Å; E40-R44 PolarHBondContact OE2-NH2 3.23Å; E40-V92 HydrophobicContact CB-CG1 4.28Å; E40-V92 HydrophobicContact CG-CG1 3.51Å; E40-V93 PolarHBondContact N-O 3.13Å
41R82.2Confident79.2Confident136 Ų13666.3 Ų66.351%0.51335%0.346SS..Hα-helixtrans-55.7-45.2177-174.2-17567.575.42.3111.5T39 Q45T39-R41 PolarHBondContact O-N 2.81Å; T39-R41 VanDerWaalsContact O-N 3.14Å; R41-Q45 WeakPolarHBondContact O-CB 3.32Å; R41-Q45 VanDerWaalsContact O-CG 3.27Å; R41-Q45 WeakPolarHBondContact O-CG 3.35Å; R41-Q45 PolarHBondContact O-N 3.36Å
42L83.1Confident80.3Confident11 Ų1170 Ų706%0.05835%0.349CS..Hα-helixtrans-72.7-38.7-178-166.163.6000111.3T16 V23 T25 I38 T39 E40 R44 Q45 K46T16-L42 HydrophobicContact CG2-CD2 3.76Å; V23-L42 HydrophobicContact CG1-CD1 4.08Å; T25-L42 HydrophobicContact CG2-CD2 4.17Å; I38-L42 HydrophobicContact CD1-CB 4.17Å; I38-L42 HydrophobicContact CD1-CD2 3.84Å; I38-L42 HydrophobicContact CD1-CG 4.11Å; I38-L42 HydrophobicContact CG1-CB 4.02Å; I38-L42 HydrophobicContact CG1-CD2 3.96Å; I38-L42 HydrophobicContact CG1-CG 4.37Å; T39-L42 PolarHBondContact O-N 3.13Å; T39-L42 PolarHBondContact OG1-N 3.36Å; E40-L42 VanDerWaalsContact C-N 3.28Å; E40-L42 PolarHBondContact O-N 3.16Å; L42-R44 PolarHBondContact O-N 3.26Å; L42-Q45 PolarHBondContact O-N 3.44Å; L42-K46 VanDerWaalsContact O-CB 3.3Å; L42-K46 WeakPolarHBondContact O-CB 3.25Å; L42-K46 VanDerWaalsContact O-CG 3.29Å; L42-K46 WeakPolarHBondContact O-CG 3.35Å; L42-K46 PolarHBondContact O-N 3.07Å
43V85.2Confident81.4Confident3 Ų368 Ų682%0.01832%0.324CS..Hα-helixtrans-55.5-50.6172.11740000110.8I38 T39 E40 K46 H47 L48 E50 T72 V92I38-V43 HydrophobicContact CD1-CG2 4.04Å; I38-V43 HydrophobicContact CG1-CG2 4.11Å; I38-V43 HydrophobicContact CG2-CG2 3.93Å; T39-V43 PolarHBondContact O-N 3.03Å; T39-V43 VanDerWaalsContact O-N 3.17Å; E40-V43 WeakPolarHBondContact O-CB 3.49Å; E40-V43 PolarHBondContact O-N 2.85Å; V43-K46 CarbonylContact O-C 3.49Å; V43-K46 PolarHBondContact O-N 3.03Å; V43-H47 PolarHBondContact O-N 3.22Å; V43-L48 HydrophobicContact CG1-CB 4.2Å; V43-L48 HydrophobicContact CG2-CD1 4.28Å; V43-L48 PolarHBondContact O-N 2.79Å; V43-L48 VanDerWaalsContact O-N 3.16Å; V43-E50 HydrophobicContact CG1-CG 3.8Å; V43-E50 WeakPolarHBondContact CG1-OE1 3.49Å; V43-T72 HydrophobicContact CG2-CG2 4.23Å; V43-V92 HydrophobicContact CG2-CB 4.48Å; V43-V92 HydrophobicContact CG2-CG1 3.9Å; V43-V92 HydrophobicContact CG2-CG2 3.85Å
44R86.4Confident82Confident174 Ų17470.3 Ų70.366%0.65733%0.333SS*.Hα-helixtrans-63.5-44.6178-68.2179.8-164.3-168.99.7112.5E40 L42 K46 H47E40-R44 WeakPolarHBondContact O-CG 3.39Å; E40-R44 PolarHBondContact O-N 3.3Å; E40-R44 IonicContact OE2-CZ 2.88Å; E40-R44 IonicContact OE2-NH2 3.4Å; E40-R44 PolarHBondContact OE2-NH2 3.23Å; L42-R44 PolarHBondContact O-N 3.26Å; R44-K46 PolarHBondContact O-N 2.88Å; R44-H47 PolarHBondContact O-CD2 2.75Å; R44-H47 PolarHBondContact O-N 2.73Å
45Q82Confident82.1Confident90 Ų9067.4 Ų67.442%0.42132%0.321SS..Hα-helixtrans-59.8-31.7177.2-78.8-178.5-22.600112.7R41 L42R41-Q45 WeakPolarHBondContact O-CB 3.32Å; R41-Q45 VanDerWaalsContact O-CG 3.27Å; R41-Q45 WeakPolarHBondContact O-CG 3.35Å; R41-Q45 PolarHBondContact O-N 3.36Å; L42-Q45 PolarHBondContact O-N 3.44Å
46K82.8Confident81.9Confident4 Ų472.3 Ų72.32%0.01733%0.33CS..Hα-helixtrans-94-13-178.9-73.5-64.2-164-175.60114.7T16 R21 V23 L42 V43 R44 L48T16-K46 VanDerWaalsContact O-CE 3.25Å; T16-K46 WeakPolarHBondContact O-CE 3.23Å; T16-K46 PolarHBondContact O-NZ 3.17Å; T16-K46 WeakPolarHBondContact OG1-CE 2.92Å; R21-K46 HydrophobicContact CB-CD 4.07Å; R21-K46 WeakPolarHBondContact CD-O 3.36Å; R21-K46 PolarHBondContact O-NZ 2.78Å; V23-K46 HydrophobicContact CB-CD 4.49Å; V23-K46 HydrophobicContact CG2-CD 3.98Å; V23-K46 VanDerWaalsContact CG2-NZ 3.34Å; L42-K46 VanDerWaalsContact O-CB 3.3Å; L42-K46 WeakPolarHBondContact O-CB 3.25Å; L42-K46 VanDerWaalsContact O-CG 3.29Å; L42-K46 WeakPolarHBondContact O-CG 3.35Å; L42-K46 PolarHBondContact O-N 3.07Å; V43-K46 CarbonylContact O-C 3.49Å; V43-K46 PolarHBondContact O-N 3.03Å; R44-K46 PolarHBondContact O-N 2.88Å; K46-L48 HydrophobicContact CB-CD1 4.33Å; K46-L48 HydrophobicContact CB-CD2 3.56Å; K46-L48 HydrophobicContact CB-CG 3.58Å; K46-L48 HydrophobicContact CG-CD2 4.34Å; K46-L48 HydrophobicContact CG-CG 4.48Å; K46-L48 PolarHBondContact O-N 3.13Å
47H88.9Confident81Confident128 Ų12875.5 Ų75.559%0.59335%0.345SS*.THydrogen-bonded Turntrans52.145.6-170-54-113.8000110.9R21 V43 R44R21-H47 PolarHBondContact NH1-CD2 3.46Å; R21-H47 PolarHBondContact NH1-NE2 2.9Å; V43-H47 PolarHBondContact O-N 3.22Å; R44-H47 PolarHBondContact O-CD2 2.75Å; R44-H47 PolarHBondContact O-N 2.73Å
48L89.5Confident79.6Confident13 Ų1374.5 Ų74.57%0.06834%0.343CS..  trans-68.7147.9176-50.6177.2000109.8S18 I38 V43 K46 T72 F74S18-L48 VanDerWaalsContact OG-CD2 3.3Å; S18-L48 WeakPolarHBondContact OG-CD2 3.5Å; I38-L48 HydrophobicContact CD1-CD1 3.82Å; V43-L48 HydrophobicContact CG1-CB 4.2Å; V43-L48 HydrophobicContact CG2-CD1 4.28Å; V43-L48 PolarHBondContact O-N 2.79Å; V43-L48 VanDerWaalsContact O-N 3.16Å; K46-L48 HydrophobicContact CB-CD1 4.33Å; K46-L48 HydrophobicContact CB-CD2 3.56Å; K46-L48 HydrophobicContact CB-CG 3.58Å; K46-L48 HydrophobicContact CG-CD2 4.34Å; K46-L48 HydrophobicContact CG-CG 4.48Å; K46-L48 PolarHBondContact O-N 3.13Å; L48-T72 WeakPolarHBondContact CB-OG1 3.29Å; L48-T72 HydrophobicContact CD1-CG2 3.88Å; L48-F74 HydrophobicContact CD1-CB 3.9Å; L48-F74 HydrophobicContact CD1-CD1 4.21Å; L48-F74 HydrophobicContact CD1-CG 4.26Å; L48-F74 HydrophobicContact CD2-CB 4.11Å
49T90.6Very high78.3Confident86 Ų8677.3 Ų77.353%0.52836%0.359SS..  trans-71.1138.3169.552.70000109.6T72T49-T72 WeakPolarHBondContact O-CB 3.44Å; T49-T72 PolarHBondContact O-OG1 2.67Å
50E90.7Very high76.8Confident90 Ų9080.7 Ų80.742%0.42137%0.371SS..EExtended strand (participates in β ladder)trans-116.5129.3178.9-62.5170.7121.300108.9V43 L70 K71V43-E50 HydrophobicContact CG1-CG 3.8Å; V43-E50 WeakPolarHBondContact CG1-OE1 3.49Å; E50-L70 HydrophobicContact CB-CD2 4.4Å; E50-K71 WeakPolarHBondContact CA-O 3.33Å
51D89.1Confident75.6Confident93 Ų9384.9 Ų84.950%0.49739%0.391SS..EExtended strand (participates in β ladder)trans-109.4138172.3-62-46.7000108.6K71D51-K71 HydrophobicContact CB-CG 4.1Å; D51-K71 PolarHBondContact N-O 3.12Å; D51-K71 WeakPolarHBondContact O-CG 3.16Å; D51-K71 PolarHBondContact O-N 3.42Å
52R87Confident74.1Confident179 Ų17980 Ų8068%0.67538%0.383SS*.EExtended strand (participates in β ladder)trans-68.4141171-67.1178177.9-149.34.1109.7E68 L70R52-E68 IonicContact CZ-OE1 3.67Å; R52-E68 IonicContact NH1-OE1 3.54Å; R52-E68 PolarHBondContact NH1-OE1 2.96Å; R52-E68 IonicContact NH1-OE2 3.01Å; R52-E68 PolarHBondContact NH1-OE2 2.94Å; R52-L70 HydrophobicContact CG-CD2 3.97Å
53C80.7Confident72.8Confident19 Ų1987.9 Ų87.913%0.12842%0.419CS..EExtended strand (participates in β ladder)trans-140.6151.8173.265.40000110.2E68 L69 K71C53-E68 CarbonylContact O-C 3.59Å; C53-E68 WeakPolarHBondContact O-CA 3.5Å; C53-L69 PolarHBondContact N-O 3.49Å; C53-L69 PolarHBondContact O-N 3.36Å; C53-L69 VanDerWaalsContact O-O 3.13Å; C53-L69 PolarHBondContact SG-O 3.37Å; C53-L69 VanDerWaalsContact SG-O 3.39Å; C53-K71 HydrophobicContact CB-CD 3.84Å; C53-K71 HydrophobicContact CB-CG 4.07Å
54Q74.9Confident71.7Confident118 Ų11890 Ų9055%0.55143%0.43SS*.EExtended strand (participates in β ladder)trans-98.6120.7171-69.4-68.6-30.500107.1
55L65.4Low70.5Confident58 Ų5886 Ų8630%0.30443%0.427SS..EExtended strand (participates in β ladder)trans-129.8133179.5-81.8172.2000110.2L57 E67 L69 I91L55-L57 PolarHBondContact O-N 2.69Å; L55-E67 PolarHBondContact N-O 3.45Å; L55-E67 PolarHBondContact O-N 3.23Å; L55-L69 HydrophobicContact CB-CD1 3.84Å; L55-L69 HydrophobicContact CB-CG 4.43Å; L55-L69 HydrophobicContact CD1-CD1 3.91Å; L55-I91 HydrophobicContact CD1-CD1 3.23Å; L55-I91 HydrophobicContact CD1-CG1 3.62Å; L55-I91 HydrophobicContact CD1-CG2 4.37Å
56R63.8Low69.8Low133 Ų13385.7 Ų85.750%0.50243%0.433SS..  trans-89.3104.1168.2-169.7174.268.1-166.10.3108S58 D64R56-S58 PolarHBondContact NE-OG 2.86Å; R56-S58 VanDerWaalsContact NE-OG 3.08Å; R56-S58 PolarHBondContact O-N 2.85Å; R56-D64 WeakPolarHBondContact CD-O 3.36Å; R56-D64 WeakPolarHBondContact CG-O 3.4Å
57L60.5Low68.8Low95 Ų9590.3 Ų90.350%0.49746%0.455SS..  trans-79.377.5170.9-62.8-179000108.4L55 N59 D64 L69L55-L57 PolarHBondContact O-N 2.69Å; L57-N59 PolarHBondContact O-N 2.89Å; L57-D64 WeakPolarHBondContact O-CB 3.13Å; L57-L69 HydrophobicContact CD1-CD1 3.89Å; L57-L69 HydrophobicContact CD2-CD1 4.13Å; L57-L69 HydrophobicContact CG-CD1 4.04Å
58S51.9Low68.2Low43 Ų4389.4 Ų89.430%0.30145%0.451SS..  trans-70.6120.5177.9-47.20000109.7R56 D64R56-S58 PolarHBondContact NE-OG 2.86Å; R56-S58 VanDerWaalsContact NE-OG 3.08Å; R56-S58 PolarHBondContact O-N 2.85Å; S58-D64 WeakPolarHBondContact CA-OD2 3.43Å
59N53.9Low67.6Low64 Ų6490.3 Ų90.334%0.34246%0.456SS..  trans-82.6-167.6155.263.254.7000109.7L57 H61 G62 D64L57-N59 PolarHBondContact O-N 2.89Å; N59-H61 PolarHBondContact O-N 3.27Å; N59-H61 WeakPolarHBondContact OD1-CB 3.49Å; N59-H61 PolarHBondContact OD1-CD2 2.93Å; N59-H61 VanDerWaalsContact OD1-CD2 3.26Å; N59-H61 PolarHBondContact OD1-N 3.06Å; N59-G62 PolarHBondContact O-N 3.26Å; N59-D64 PolarHBondContact N-OD2 2.8Å; N59-D64 PolarHBondContact ND2-OD1 2.82Å; N59-D64 PolarHBondContact ND2-OD2 3.21Å; N59-D64 VanDerWaalsContact ND2-OD2 3.12Å
60F48.1Very low67.2Low96 Ų9689.2 Ų89.242%0.42145%0.446SS..THydrogen-bonded Turntrans-53-15-179.7-62.7-89.1000115.2W147 V149 N168F60-W147 HydrophobicContact CE2-CB 4.49Å; F60-V149 HydrophobicContact CD1-CG2 4.08Å; F60-V149 HydrophobicContact CD2-CG2 3.85Å; F60-V149 HydrophobicContact CE1-CB 3.97Å; F60-V149 HydrophobicContact CE1-CG1 4.45Å; F60-V149 HydrophobicContact CE1-CG2 3.44Å; F60-V149 VanDerWaalsContact CE1-CG2 3.44Å; F60-V149 HydrophobicContact CE2-CB 4.44Å; F60-V149 HydrophobicContact CE2-CG2 3.22Å; F60-V149 HydrophobicContact CG-CG2 4.28Å; F60-V149 HydrophobicContact CZ-CB 3.82Å; F60-V149 HydrophobicContact CZ-CG2 3.02Å; F60-N168 WeakPolarHBondContact CD1-ND2 3.46Å; F60-N168 WeakPolarHBondContact CE1-ND2 3.29Å
61H50.2Low67Low150 Ų15087.7 Ų87.769%0.69444%0.438SS*.THydrogen-bonded Turntrans-93.1-13.7-179.3-60.9-63.8000114.4N59 Q63N59-H61 PolarHBondContact O-N 3.27Å; N59-H61 WeakPolarHBondContact OD1-CB 3.49Å; N59-H61 PolarHBondContact OD1-CD2 2.93Å; N59-H61 VanDerWaalsContact OD1-CD2 3.26Å; N59-H61 PolarHBondContact OD1-N 3.06Å; H61-Q63 WeakPolarHBondContact O-CG 3.33Å; H61-Q63 PolarHBondContact O-N 2.95Å
62G51.8Low67Low34 Ų3483.5 Ų83.535%0.35142%0.416SS..SBendtrans60.55.8173.700000116.3N59N59-G62 PolarHBondContact O-N 3.26Å
63Q56Low67.1Low176 Ų17683.3 Ų83.382%0.82242%0.415SS*.  trans-1116.3-172.5-72.6-167100113.4H61H61-Q63 WeakPolarHBondContact O-CG 3.33Å; H61-Q63 PolarHBondContact O-N 2.95Å
64D61.2Low67.5Low46 Ų4683.3 Ų83.325%0.24641%0.413CS..PPolyproline II helixtrans-62.9134.6175.4-55.9-66.6000109.1R56 L57 S58 N59R56-D64 WeakPolarHBondContact CD-O 3.36Å; R56-D64 WeakPolarHBondContact CG-O 3.4Å; L57-D64 WeakPolarHBondContact O-CB 3.13Å; S58-D64 WeakPolarHBondContact CA-OD2 3.43Å; N59-D64 PolarHBondContact N-OD2 2.8Å; N59-D64 PolarHBondContact ND2-OD1 2.82Å; N59-D64 PolarHBondContact ND2-OD2 3.21Å; N59-D64 VanDerWaalsContact ND2-OD2 3.12Å
65P61.5Low68.2Low90 Ų9080.3 Ų80.358%0.58440%0.399SS*.PPolyproline II helixtrans-64.5153.8175.727.6-33.6000110.2E67P65-E67 PolarHBondContact O-N 2.89Å
66P66.9Low69.1Low85 Ų8578.8 Ų78.855%0.55239%0.391SS*.PPolyproline II helixtrans-57.6133.2167.1-20.832.5000110.5
67E62.9Low69.9Low100 Ų10076 Ų7647%0.46738%0.38SS..EExtended strand (participates in β ladder)trans-106.5141.9173.3-64.4-172.417400109.8L55 P65 L69L55-E67 PolarHBondContact N-O 3.45Å; L55-E67 PolarHBondContact O-N 3.23Å; P65-E67 PolarHBondContact O-N 2.89Å; E67-L69 HydrophobicContact CB-CD2 4.32Å; E67-L69 HydrophobicContact CB-CG 4.42Å; E67-L69 PolarHBondContact O-N 2.74Å
68E75.2Confident70.7Confident109 Ų10971.9 Ų71.951%0.50936%0.359SS..EExtended strand (participates in β ladder)trans-75.6112.7169.1-169.6173.875.600108.7R52 C53R52-E68 IonicContact CZ-OE1 3.67Å; R52-E68 IonicContact NH1-OE1 3.54Å; R52-E68 PolarHBondContact NH1-OE1 2.96Å; R52-E68 IonicContact NH1-OE2 3.01Å; R52-E68 PolarHBondContact NH1-OE2 2.94Å; C53-E68 CarbonylContact O-C 3.59Å; C53-E68 WeakPolarHBondContact O-CA 3.5Å
69L76.7Confident71.7Confident33 Ų3373.8 Ų73.817%0.17337%0.369CS..EExtended strand (participates in β ladder)trans-116.5165.6177-58.9-178.2000110.5C53 L55 L57 E67 I91C53-L69 PolarHBondContact N-O 3.49Å; C53-L69 PolarHBondContact O-N 3.36Å; C53-L69 VanDerWaalsContact O-O 3.13Å; C53-L69 PolarHBondContact SG-O 3.37Å; C53-L69 VanDerWaalsContact SG-O 3.39Å; L55-L69 HydrophobicContact CB-CD1 3.84Å; L55-L69 HydrophobicContact CB-CG 4.43Å; L55-L69 HydrophobicContact CD1-CD1 3.91Å; L57-L69 HydrophobicContact CD1-CD1 3.89Å; L57-L69 HydrophobicContact CD2-CD1 4.13Å; L57-L69 HydrophobicContact CG-CD1 4.04Å; E67-L69 HydrophobicContact CB-CD2 4.32Å; E67-L69 HydrophobicContact CB-CG 4.42Å; E67-L69 PolarHBondContact O-N 2.74Å; L69-I91 HydrophobicContact CB-CG2 4.26Å; L69-I91 HydrophobicContact CD1-CG2 3.81Å
70L82.4Confident72.8Confident63 Ų6378.4 Ų78.433%0.3338%0.381SS..EExtended strand (participates in β ladder)trans-98.3139.3170-63.4175.6000109.4E50 R52 V92E50-L70 HydrophobicContact CB-CD2 4.4Å; R52-L70 HydrophobicContact CG-CD2 3.97Å; L70-V92 HydrophobicContact CB-CB 3.96Å; L70-V92 HydrophobicContact CB-CG2 4.04Å; L70-V92 PolarHBondContact O-N 3.41Å
71K86.9Confident74Confident58 Ų5876 Ų7625%0.25238%0.383SS..EExtended strand (participates in β ladder)trans-123.6155.9170.766.1174.6-176.5171.30110.8E50 D51 C53 N89 A90 I91E50-K71 WeakPolarHBondContact CA-O 3.33Å; D51-K71 HydrophobicContact CB-CG 4.1Å; D51-K71 PolarHBondContact N-O 3.12Å; D51-K71 WeakPolarHBondContact O-CG 3.16Å; D51-K71 PolarHBondContact O-N 3.42Å; C53-K71 HydrophobicContact CB-CD 3.84Å; C53-K71 HydrophobicContact CB-CG 4.07Å; K71-N89 HydrophobicContact CD-CB 4.33Å; K71-N89 PolarHBondContact NZ-OD1 2.99Å; K71-A90 CarbonylContact C-O 3.59Å; K71-A90 WeakPolarHBondContact CA-O 3.3Å; K71-I91 HydrophobicContact CB-CD1 3.81Å
72T88.3Confident75.3Confident4 Ų474.5 Ų74.53%0.02538%0.377CS..EExtended strand (participates in β ladder)trans-142.7175179.8-167.40000111.7I38 V43 L48 T49 F74 N89 A90 V92I38-T72 HydrophobicContact CG2-CG2 3.67Å; V43-T72 HydrophobicContact CG2-CG2 4.23Å; L48-T72 WeakPolarHBondContact CB-OG1 3.29Å; L48-T72 HydrophobicContact CD1-CG2 3.88Å; T49-T72 WeakPolarHBondContact O-CB 3.44Å; T49-T72 PolarHBondContact O-OG1 2.67Å; T72-F74 HydrophobicContact CG2-CD1 4.21Å; T72-N89 PolarHBondContact O-N 3.29Å; T72-A90 HydrophobicContact CG2-CB 4.32Å; T72-A90 PolarHBondContact N-O 2.78Å; T72-A90 PolarHBondContact O-N 2.85Å; T72-V92 HydrophobicContact CG2-CG2 4.05Å
73R90.5Very high76.6Confident175 Ų17575.4 Ų75.466%0.6637%0.371SS*.EExtended strand (participates in β ladder)trans-130.2140174.666.6-176.3-173.4177.52110M87R73-M87 VanDerWaalsContact CA-O 3.27Å; R73-M87 WeakPolarHBondContact CA-O 3.28Å
74F88.8Confident77.9Confident20 Ų2070.2 Ų70.29%0.08835%0.352CS..EExtended strand (participates in β ladder)trans-161.1175.2177.664.4-79.9000110.1T16 I38 L48 T72 I76 M87 A90T16-F74 HydrophobicContact CG2-CD2 4.06Å; T16-F74 HydrophobicContact CG2-CE2 3.88Å; I38-F74 HydrophobicContact CB-CE1 4.1Å; I38-F74 HydrophobicContact CB-CZ 4.35Å; I38-F74 HydrophobicContact CD1-CD1 3.88Å; I38-F74 HydrophobicContact CD1-CE1 3.63Å; I38-F74 HydrophobicContact CD1-CE2 4.33Å; I38-F74 HydrophobicContact CD1-CG 4.34Å; I38-F74 HydrophobicContact CD1-CZ 3.89Å; I38-F74 HydrophobicContact CG1-CE1 4.39Å; I38-F74 HydrophobicContact CG2-CE1 4.32Å; L48-F74 HydrophobicContact CD1-CB 3.9Å; L48-F74 HydrophobicContact CD1-CD1 4.21Å; L48-F74 HydrophobicContact CD1-CG 4.26Å; L48-F74 HydrophobicContact CD2-CB 4.11Å; T72-F74 HydrophobicContact CG2-CD1 4.21Å; F74-I76 HydrophobicContact CD2-CG1 4.15Å; F74-I76 HydrophobicContact CE2-CD1 3.94Å; F74-I76 HydrophobicContact CE2-CG1 3.5Å; F74-I76 VanDerWaalsContact CE2-CG1 3.5Å; F74-I76 HydrophobicContact CZ-CD1 4.36Å; F74-I76 HydrophobicContact CZ-CG1 4.37Å; F74-M87 HydrophobicContact CD1-CB 4Å; F74-M87 HydrophobicContact CD2-CB 4.38Å; F74-M87 HydrophobicContact CD2-CG 4.28Å; F74-M87 HydrophobicContact CE1-CB 3.8Å; F74-M87 HydrophobicContact CE1-CG 4.29Å; F74-M87 HydrophobicContact CE2-CB 4.2Å; F74-M87 HydrophobicContact CE2-CG 3.86Å; F74-M87 HydrophobicContact CG-CB 4.29Å; F74-M87 HydrophobicContact CZ-CB 3.89Å; F74-M87 HydrophobicContact CZ-CG 3.86Å; F74-M87 PolarHBondContact N-O 2.59Å; F74-M87 VanDerWaalsContact N-O 3.12Å; F74-M87 WeakPolarHBondContact O-CA 3.23Å; F74-M87 WeakPolarHBondContact O-CB 3.21Å; F74-M87 PolarHBondContact O-N 3.02Å; F74-A90 HydrophobicContact CD1-CB 4.21Å; F74-A90 HydrophobicContact CE1-CB 3.48Å; F74-A90 VanDerWaalsContact CE1-CB 3.48Å; F74-A90 HydrophobicContact CZ-CB 4.42Å
75Q88.9Confident78.9Confident55 Ų5569.3 Ų69.326%0.25735%0.347SS..EExtended strand (participates in β ladder)trans-107.7141.6174.5-59.4-169.3-40.800111T16 A17 T84 L85 D86T16-Q75 CarbonylContact C-O 3.52Å; T16-Q75 WeakPolarHBondContact CA-O 3.38Å; A17-Q75 HydrophobicContact CB-CB 4.08Å; A17-Q75 PolarHBondContact N-O 2.87Å; A17-Q75 PolarHBondContact O-N 3.42Å; Q75-T84 HydrophobicContact CB-CG2 4Å; Q75-T84 HydrophobicContact CG-CG2 4.29Å; Q75-L85 CarbonylContact C-O 3.55Å; Q75-L85 VanDerWaalsContact CA-O 3.24Å; Q75-L85 WeakPolarHBondContact CA-O 3.27Å; Q75-D86 VanDerWaalsContact CG-OD1 3.3Å; Q75-D86 WeakPolarHBondContact CG-OD1 3.34Å; Q75-D86 PolarHBondContact NE2-OD1 3.08Å
76I84Confident80.1Confident25 Ų2570.2 Ų70.213%0.12835%0.347CS..EExtended strand (participates in β ladder)trans-104.7128.3164.1-66.6178.5000107.3V14 M15 F74 T84 L85 M87V14-I76 HydrophobicContact CB-CG2 3.84Å; V14-I76 HydrophobicContact CG1-CG2 3.89Å; V14-I76 HydrophobicContact CG2-CG2 4.27Å; M15-I76 CarbonylContact O-C 3.43Å; F74-I76 HydrophobicContact CD2-CG1 4.15Å; F74-I76 HydrophobicContact CE2-CD1 3.94Å; F74-I76 HydrophobicContact CE2-CG1 3.5Å; F74-I76 VanDerWaalsContact CE2-CG1 3.5Å; F74-I76 HydrophobicContact CZ-CD1 4.36Å; F74-I76 HydrophobicContact CZ-CG1 4.37Å; I76-T84 CarbonylContact O-C 3.57Å; I76-T84 VanDerWaalsContact O-CA 3.31Å; I76-T84 WeakPolarHBondContact O-CA 3.41Å; I76-L85 PolarHBondContact N-O 3.04Å; I76-L85 PolarHBondContact O-N 3.42Å; I76-M87 HydrophobicContact CB-CG 4.39Å; I76-M87 HydrophobicContact CD1-CE 3.96Å; I76-M87 HydrophobicContact CD1-CG 3.63Å; I76-M87 HydrophobicContact CD1-SD 3.76Å; I76-M87 HydrophobicContact CG1-CG 3.65Å; I76-M87 HydrophobicContact CG1-SD 4.25Å
77R80.9Confident81Confident75 Ų7566.8 Ų66.828%0.28332%0.324SS..EExtended strand (participates in β ladder)trans-115.2147.2172.6-47.9-174.1176.8163.41.4109.4M15 A17 K83 T84M15-R77 HydrophobicContact CB-CB 4.09Å; M15-R77 PolarHBondContact N-O 3.17Å; M15-R77 PolarHBondContact O-N 2.99Å; A17-R77 HydrophobicContact CB-CG 4.31Å; R77-K83 CarbonylContact C-O 3.49Å; R77-K83 WeakPolarHBondContact CA-O 3.23Å; R77-T84 HydrophobicContact CG-CG2 4Å; R77-T84 WeakPolarHBondContact CG-OG1 3.38Å
78S78.1Confident82.1Confident9 Ų967.6 Ų67.66%0.06333%0.326CS..  trans-63159.1167.476.20000110.3R80 G81 E82 K83 E192S78-R80 PolarHBondContact O-N 2.95Å; S78-G81 WeakPolarHBondContact O-CA 2.99Å; S78-G81 PolarHBondContact O-N 2.78Å; S78-G81 PolarHBondContact OG-N 2.75Å; S78-E82 PolarHBondContact OG-N 2.86Å; S78-E82 VanDerWaalsContact OG-N 3.16Å; S78-K83 PolarHBondContact N-O 3.37Å; S78-K83 PolarHBondContact OG-N 3.43Å; S78-E192 WeakPolarHBondContact CB-OE1 3.27Å; S78-E192 PolarHBondContact OG-OE1 2.9Å
79V72.6Confident82.5Confident82 Ų8267 Ų6750%0.49733%0.325SS..THydrogen-bonded Turntrans-59-35.1-176.8178.60000111.4P13 G81P13-V79 HydrophobicContact CB-CG2 3.73Å; P13-V79 HydrophobicContact CG-CG2 3.86Å; P13-V79 WeakPolarHBondContact O-CG2 3.28Å; V79-G81 VanDerWaalsContact C-N 3.31Å
80R76.5Confident82.8Confident161 Ų16165.4 Ų65.461%0.60832%0.317SS*.THydrogen-bonded Turntrans-83.8-3.8176.9-64.3-175.9179.1173.74113.4S78 E82 H195S78-R80 PolarHBondContact O-N 2.95Å; R80-E82 HydrophobicContact CB-CG 3.82Å; R80-E82 VanDerWaalsContact CD-OE1 3.25Å; R80-E82 WeakPolarHBondContact CD-OE1 3.13Å; R80-E82 PolarHBondContact O-N 2.87Å; R80-H195 PolarHBondContact NH1-OXT 3.34Å; R80-H195 PolarHBondContact NH2-OXT 3.35Å
81G73.9Confident82.7Confident45 Ų4563.4 Ų63.446%0.46431%0.307SS..SBendtrans72.49.8-179.200000114.4S78 V79 K83S78-G81 WeakPolarHBondContact O-CA 2.99Å; S78-G81 PolarHBondContact O-N 2.78Å; S78-G81 PolarHBondContact OG-N 2.75Å; V79-G81 VanDerWaalsContact C-N 3.31Å; G81-K83 VanDerWaalsContact C-N 3.28Å; G81-K83 PolarHBondContact O-N 3.17Å
82E76.5Confident82.4Confident120 Ų12061.2 Ų61.256%0.56130%0.298SS*.SBendtrans-70.1-28.4-175.1-65174.1-173.300112.2S78 R80S78-E82 PolarHBondContact OG-N 2.86Å; S78-E82 VanDerWaalsContact OG-N 3.16Å; R80-E82 HydrophobicContact CB-CG 3.82Å; R80-E82 VanDerWaalsContact CD-OE1 3.25Å; R80-E82 WeakPolarHBondContact CD-OE1 3.13Å; R80-E82 PolarHBondContact O-N 2.87Å
83K79.9Confident81.7Confident52 Ų5262.2 Ų62.223%0.22630%0.304CS..  trans-133.3144.9178.9-71.4178.9172.1-178.30110.9R77 S78 G81 V187 L188R77-K83 CarbonylContact C-O 3.49Å; R77-K83 WeakPolarHBondContact CA-O 3.23Å; S78-K83 PolarHBondContact N-O 3.37Å; S78-K83 PolarHBondContact OG-N 3.43Å; G81-K83 VanDerWaalsContact C-N 3.28Å; G81-K83 PolarHBondContact O-N 3.17Å; K83-V187 PolarHBondContact NZ-O 3.36Å; K83-L188 HydrophobicContact CB-CD2 3.54Å; K83-L188 HydrophobicContact CD-CD2 3.3Å; K83-L188 HydrophobicContact CD-CG 3.85Å; K83-L188 HydrophobicContact CG-CD2 4.07Å
84T82.6Confident80.5Confident67 Ų6758.9 Ų58.941%0.41131%0.305SS..EExtended strand (participates in β ladder)trans-131.6134.3175.2-60.90000109.1Q75 I76 R77Q75-T84 HydrophobicContact CB-CG2 4Å; Q75-T84 HydrophobicContact CG-CG2 4.29Å; I76-T84 CarbonylContact O-C 3.57Å; I76-T84 VanDerWaalsContact O-CA 3.31Å; I76-T84 WeakPolarHBondContact O-CA 3.41Å; R77-T84 HydrophobicContact CG-CG2 4Å; R77-T84 WeakPolarHBondContact CG-OG1 3.38Å
85L83.5Confident79.1Confident27 Ų2760.9 Ų60.914%0.14132%0.317CS..EExtended strand (participates in β ladder)trans-117.4133.8173-62.2-174.2000110Q75 I76 M87 T184 L185 L188Q75-L85 CarbonylContact C-O 3.55Å; Q75-L85 VanDerWaalsContact CA-O 3.24Å; Q75-L85 WeakPolarHBondContact CA-O 3.27Å; I76-L85 PolarHBondContact N-O 3.04Å; I76-L85 PolarHBondContact O-N 3.42Å; L85-M87 HydrophobicContact CB-SD 4.37Å; L85-T184 HydrophobicContact CD1-CG2 4.09Å; L85-T184 HydrophobicContact CD2-CG2 3.34Å; L85-T184 HydrophobicContact CG-CG2 4.35Å; L85-L185 HydrophobicContact CD1-CD2 3.71Å; L85-L185 HydrophobicContact CD1-CG 4.47Å; L85-L188 HydrophobicContact CD1-CD1 3.22Å; L85-L188 HydrophobicContact CD2-CD1 3.95Å; L85-L188 HydrophobicContact CG-CD1 3.63Å
86D86.1Confident77.7Confident110 Ų11061.2 Ų61.259%0.58832%0.32SS*.EExtended strand (participates in β ladder)trans-86.7112.2171.1-68.2-40.6000109.8Q75 K88Q75-D86 VanDerWaalsContact CG-OD1 3.3Å; Q75-D86 WeakPolarHBondContact CG-OD1 3.34Å; Q75-D86 PolarHBondContact NE2-OD1 3.08Å; D86-K88 PolarHBondContact O-N 3.19Å
87M85.8Confident75.9Confident13 Ų1362.9 Ų62.96%0.06433%0.329CS..EExtended strand (participates in β ladder)trans-87.5110175.7-55.4-55.5-7400108.9P36 R73 F74 I76 L85 L181P36-M87 HydrophobicContact CB-CE 3.23Å; P36-M87 HydrophobicContact CG-CE 3.66Å; R73-M87 VanDerWaalsContact CA-O 3.27Å; R73-M87 WeakPolarHBondContact CA-O 3.28Å; F74-M87 HydrophobicContact CD1-CB 4Å; F74-M87 HydrophobicContact CD2-CB 4.38Å; F74-M87 HydrophobicContact CD2-CG 4.28Å; F74-M87 HydrophobicContact CE1-CB 3.8Å; F74-M87 HydrophobicContact CE1-CG 4.29Å; F74-M87 HydrophobicContact CE2-CB 4.2Å; F74-M87 HydrophobicContact CE2-CG 3.86Å; F74-M87 HydrophobicContact CG-CB 4.29Å; F74-M87 HydrophobicContact CZ-CB 3.89Å; F74-M87 HydrophobicContact CZ-CG 3.86Å; F74-M87 PolarHBondContact N-O 2.59Å; F74-M87 VanDerWaalsContact N-O 3.12Å; F74-M87 WeakPolarHBondContact O-CA 3.23Å; F74-M87 WeakPolarHBondContact O-CB 3.21Å; F74-M87 PolarHBondContact O-N 3.02Å; I76-M87 HydrophobicContact CB-CG 4.39Å; I76-M87 HydrophobicContact CD1-CE 3.96Å; I76-M87 HydrophobicContact CD1-CG 3.63Å; I76-M87 HydrophobicContact CD1-SD 3.76Å; I76-M87 HydrophobicContact CG1-CG 3.65Å; I76-M87 HydrophobicContact CG1-SD 4.25Å; L85-M87 HydrophobicContact CB-SD 4.37Å; M87-L181 HydrophobicContact CE-CD1 4.31Å; M87-L181 HydrophobicContact CE-CD2 4.48Å; M87-L181 HydrophobicContact SD-CD1 4.44Å
88K85.5Confident74.1Confident117 Ų11759.9 Ų59.951%0.50932%0.32SS..EExtended strand (participates in β ladder)trans-100.7146.9174.6-58.4177.8-168.6167.50109.7D86 A90 E178D86-K88 PolarHBondContact O-N 3.19Å; K88-A90 PolarHBondContact O-N 3.08Å; K88-E178 IonicContact NZ-OE1 3.8Å; K88-E178 PolarHBondContact NZ-OE1 2.8Å
89N83.8Confident72.2Confident95 Ų9562.6 Ų62.651%0.50834%0.336SS..EExtended strand (participates in β ladder)trans54.436.2174.9-54.5-56.4000114.2K71 T72 I91K71-N89 HydrophobicContact CD-CB 4.33Å; K71-N89 PolarHBondContact NZ-OD1 2.99Å; T72-N89 PolarHBondContact O-N 3.29Å; N89-I91 WeakPolarHBondContact O-CD1 3.3Å; N89-I91 PolarHBondContact O-N 2.81Å
90A83.3Confident70.7Confident0 Ų062.7 Ų62.70%033%0.334CS..EExtended strand (participates in β ladder)trans-71.9127176.600000110.5P36 I38 K71 T72 F74 K88P36-A90 HydrophobicContact CB-CB 4.18Å; P36-A90 HydrophobicContact CG-CB 3.96Å; P36-A90 CarbonylContact O-C 3.5Å; P36-A90 VanDerWaalsContact O-CA 3.23Å; P36-A90 WeakPolarHBondContact O-CA 3.24Å; I38-A90 HydrophobicContact CG2-CB 4.09Å; K71-A90 CarbonylContact C-O 3.59Å; K71-A90 WeakPolarHBondContact CA-O 3.3Å; T72-A90 HydrophobicContact CG2-CB 4.32Å; T72-A90 PolarHBondContact N-O 2.78Å; T72-A90 PolarHBondContact O-N 2.85Å; F74-A90 HydrophobicContact CD1-CB 4.21Å; F74-A90 HydrophobicContact CE1-CB 3.48Å; F74-A90 VanDerWaalsContact CE1-CB 3.48Å; F74-A90 HydrophobicContact CZ-CB 4.42Å; K88-A90 PolarHBondContact O-N 3.08Å
91I81.3Confident69Low21 Ų2164.6 Ų64.611%0.10834%0.342CS..EExtended strand (participates in β ladder)trans-81.4127.4-175.1-52.9-46.5000109.1P36 L37 I38 L55 L69 K71 N89 V93P36-I91 PolarHBondContact O-N 3.42Å; L37-I91 WeakPolarHBondContact CA-O 3.2Å; L37-I91 HydrophobicContact CD2-CB 3.85Å; I38-I91 PolarHBondContact N-O 3.44Å; L55-I91 HydrophobicContact CD1-CD1 3.23Å; L55-I91 HydrophobicContact CD1-CG1 3.62Å; L55-I91 HydrophobicContact CD1-CG2 4.37Å; L69-I91 HydrophobicContact CB-CG2 4.26Å; L69-I91 HydrophobicContact CD1-CG2 3.81Å; K71-I91 HydrophobicContact CB-CD1 3.81Å; N89-I91 WeakPolarHBondContact O-CD1 3.3Å; N89-I91 PolarHBondContact O-N 2.81Å; I91-V93 HydrophobicContact CG2-CG1 4.47Å; I91-V93 PolarHBondContact O-N 3.13Å
92V79.1Confident67.6Low12 Ų1267.7 Ų67.77%0.07335%0.352CS..EExtended strand (participates in β ladder)trans-79.8120.8178.6-174.90000107.9I38 E40 V43 L70 T72I38-V92 HydrophobicContact CG2-CG2 4.17Å; I38-V92 WeakPolarHBondContact O-CA 3.27Å; E40-V92 HydrophobicContact CB-CG1 4.28Å; E40-V92 HydrophobicContact CG-CG1 3.51Å; V43-V92 HydrophobicContact CG2-CB 4.48Å; V43-V92 HydrophobicContact CG2-CG1 3.9Å; V43-V92 HydrophobicContact CG2-CG2 3.85Å; L70-V92 HydrophobicContact CB-CB 3.96Å; L70-V92 HydrophobicContact CB-CG2 4.04Å; L70-V92 PolarHBondContact O-N 3.41Å; T72-V92 HydrophobicContact CG2-CG2 4.05Å
93V73.5Confident66.3Low26 Ų2666.5 Ų66.516%0.15835%0.348CS..EExtended strand (participates in β ladder)trans-118.7145.4178.1-62.70000109.9L37 I38 T39 E40 I91 L95 L96L37-V93 HydrophobicContact CB-CG2 4.35Å; L37-V93 HydrophobicContact CD2-CG1 4.16Å; I38-V93 PolarHBondContact O-N 3.22Å; T39-V93 CarbonylContact C-O 3.54Å; T39-V93 VanDerWaalsContact CA-O 3.28Å; T39-V93 WeakPolarHBondContact CA-O 3.48Å; E40-V93 PolarHBondContact N-O 3.13Å; I91-V93 HydrophobicContact CG2-CG1 4.47Å; I91-V93 PolarHBondContact O-N 3.13Å; V93-L95 PolarHBondContact O-N 3.36Å; V93-L96 HydrophobicContact CG2-CD2 3.78Å; V93-L96 HydrophobicContact CG2-CG 3.97Å
94P65.2Low65.2Low104 Ų10467.3 Ų67.368%0.67536%0.355SS*.SBendtrans-62.1-36179.922.9-33.1000111.6
95L61.2Low63.9Low63 Ų6369.5 Ų69.533%0.3336%0.355SS..  trans-153.7151-179.8-172.665.2000111V93 Q127V93-L95 PolarHBondContact O-N 3.36Å; L95-Q127 HydrophobicContact CD2-CB 3.92Å
96L57.6Low62.9Low61 Ų6172.5 Ų72.532%0.31938%0.379SS..  trans-103.4122.6166.1-71170.9000109.1L37 T39 V93 A98L37-L96 HydrophobicContact CB-CD2 3.78Å; L37-L96 HydrophobicContact CD1-CD2 3.83Å; L37-L96 HydrophobicContact CG-CD2 4.48Å; T39-L96 HydrophobicContact CG2-CB 4.33Å; T39-L96 HydrophobicContact CG2-CD1 3.94Å; T39-L96 HydrophobicContact CG2-CG 3.91Å; V93-L96 HydrophobicContact CG2-CD2 3.78Å; V93-L96 HydrophobicContact CG2-CG 3.97Å; L96-A98 VanDerWaalsContact C-N 3.34Å; L96-A98 PolarHBondContact O-N 2.94Å
97N46.8Very low61.7Low60 Ų6074.5 Ų74.532%0.32138%0.382SS..  trans-77.977.4-178.2-76.5-2.1000111.3P144N97-P144 CarbonylContact O-C 3.56Å
98A44.2Very low60.3Low13 Ų1375.9 Ų75.911%0.10739%0.389CS..  trans-91.8140.7165.700000109.9L96 N100 Y125L96-A98 VanDerWaalsContact C-N 3.34Å; L96-A98 PolarHBondContact O-N 2.94Å; A98-N100 PolarHBondContact O-N 3.04Å; A98-Y125 HydrophobicContact CB-CD1 3.89Å; A98-Y125 HydrophobicContact CB-CD2 3.62Å; A98-Y125 HydrophobicContact CB-CE1 3.93Å; A98-Y125 HydrophobicContact CB-CE2 3.61Å; A98-Y125 HydrophobicContact CB-CG 3.72Å; A98-Y125 WeakPolarHBondContact O-CB 3.44Å
99T38.4Very low58.9Low65 Ų6572.4 Ų72.440%0.39938%0.377SS..  trans-60137.8-1789.60000113.3R101 P144T99-R101 PolarHBondContact O-N 2.65Å; T99-P144 HydrophobicContact CG2-CB 3.37Å; T99-P144 HydrophobicContact CG2-CG 3.1Å; T99-P144 WeakPolarHBondContact OG1-CB 3.19Å
100N40.6Very low58Low85 Ų8571 Ų7146%0.45539%0.385SS..  trans-72.763167.7-81.3-0.1000113.1A98 Y125 A126A98-N100 PolarHBondContact O-N 3.04Å; N100-Y125 WeakPolarHBondContact OD1-CA 3.44Å; N100-Y125 WeakPolarHBondContact OD1-CB 3.28Å; N100-Y125 PolarHBondContact OD1-N 3.06Å; N100-A126 VanDerWaalsContact ND2-CA 3.29Å; N100-A126 WeakPolarHBondContact ND2-CA 3.11Å; N100-A126 WeakPolarHBondContact ND2-CB 3.11Å; N100-A126 PolarHBondContact ND2-N 2.83Å; N100-A126 PolarHBondContact OD1-N 3.46Å
101R40.4Very low56.8Low201 Ų20180.8 Ų80.876%0.75842%0.421SS*.  trans-104.1106.4170.9-72.5-174.5179.7175.51.9109.9T99 I103T99-R101 PolarHBondContact O-N 2.65Å; R101-I103 PolarHBondContact O-N 3.21Å
102T44.8Very low55.6Low110 Ų11084 Ų8468%0.67544%0.435SS*.  trans-73.5115.3164.4-500000108.3D104T102-D104 PolarHBondContact O-N 3.4Å
103I48.7Very low55Low95 Ų9593.2 Ų93.249%0.48747%0.468SS..  trans-77.7117.1170.8-73.9176.8000108.5R101 R105 I108R101-I103 PolarHBondContact O-N 3.21Å; I103-R105 PolarHBondContact O-N 2.89Å; I103-I108 HydrophobicContact CB-CD1 4.28Å; I103-I108 HydrophobicContact CD1-CD1 4.33Å; I103-I108 HydrophobicContact CG1-CD1 4.22Å; I103-I108 HydrophobicContact CG2-CB 4.21Å; I103-I108 HydrophobicContact CG2-CD1 3.26Å; I103-I108 HydrophobicContact CG2-CG1 3.65Å
104D56.2Low54.2Low68 Ų6898.1 Ų98.136%0.36449%0.489SS..  trans-71.797.9168.8-175.8-13.6000109.2T102 S106 K107 I108T102-D104 PolarHBondContact O-N 3.4Å; D104-S106 PolarHBondContact O-N 3.36Å; D104-S106 WeakPolarHBondContact OD1-CB 3.26Å; D104-S106 PolarHBondContact OD1-N 3.34Å; D104-S106 VanDerWaalsContact OD1-N 3.08Å; D104-S106 PolarHBondContact OD1-OG 3.42Å; D104-K107 HydrophobicContact CB-CB 4.22Å; D104-K107 HydrophobicContact CB-CD 4.04Å; D104-K107 HydrophobicContact CB-CG 4.21Å; D104-K107 PolarHBondContact O-N 3.22Å; D104-K107 VanDerWaalsContact OD2-CD 3.23Å; D104-K107 WeakPolarHBondContact OD2-CD 3.23Å; D104-K107 WeakPolarHBondContact OD2-CE 3.4Å; D104-K107 WeakPolarHBondContact OD2-CG 3.11Å; D104-K107 IonicContact OD2-NZ 2.74Å; D104-I108 PolarHBondContact O-N 3.41Å; D104-I108 VanDerWaalsContact O-N 3.08Å
105R55.6Low53.8Low113 Ų11394.7 Ų94.743%0.42647%0.465SS..Hα-helixtrans-56.8-32.8-177.5-167.3172.6-176.7175-1.7112.2I103 K107 I108 N109 N116I103-R105 PolarHBondContact O-N 2.89Å; R105-K107 VanDerWaalsContact C-N 3.3Å; R105-K107 PolarHBondContact O-N 3.16Å; R105-I108 PolarHBondContact O-N 2.92Å; R105-N109 WeakPolarHBondContact CG-OD1 3.38Å; R105-N109 VanDerWaalsContact O-CB 3.23Å; R105-N109 WeakPolarHBondContact O-CB 3.3Å; R105-N109 PolarHBondContact O-N 3.24Å; R105-N109 PolarHBondContact O-OD1 2.88Å; R105-N116 PolarHBondContact NH2-O 3.47Å; R105-N116 VanDerWaalsContact NH2-O 3.15Å
106S63.3Low53.5Low90 Ų9094.4 Ų94.463%0.62946%0.464SS*.Hα-helixtrans-65.2-36.1178.374.60000111.8D104D104-S106 PolarHBondContact O-N 3.36Å; D104-S106 WeakPolarHBondContact OD1-CB 3.26Å; D104-S106 PolarHBondContact OD1-N 3.34Å; D104-S106 VanDerWaalsContact OD1-N 3.08Å; D104-S106 PolarHBondContact OD1-OG 3.42Å
107K61.6Low53.5Low153 Ų15399 Ų9967%0.66549%0.489SS*.Hα-helixtrans-78-33.9177.3-67.9178.9-175.8166.50112.9D104 R105D104-K107 HydrophobicContact CB-CB 4.22Å; D104-K107 HydrophobicContact CB-CD 4.04Å; D104-K107 HydrophobicContact CB-CG 4.21Å; D104-K107 PolarHBondContact O-N 3.22Å; D104-K107 VanDerWaalsContact OD2-CD 3.23Å; D104-K107 WeakPolarHBondContact OD2-CD 3.23Å; D104-K107 WeakPolarHBondContact OD2-CE 3.4Å; D104-K107 WeakPolarHBondContact OD2-CG 3.11Å; D104-K107 IonicContact OD2-NZ 2.74Å; R105-K107 VanDerWaalsContact C-N 3.3Å; R105-K107 PolarHBondContact O-N 3.16Å
108I55.2Low53.4Low41 Ų4197.9 Ų97.921%0.2148%0.483CS..Hα-helixtrans-80.2-42.6-178.5-63.3-145.1000111.9I103 D104 R105 G110 R111 F112 L115I103-I108 HydrophobicContact CB-CD1 4.28Å; I103-I108 HydrophobicContact CD1-CD1 4.33Å; I103-I108 HydrophobicContact CG1-CD1 4.22Å; I103-I108 HydrophobicContact CG2-CB 4.21Å; I103-I108 HydrophobicContact CG2-CD1 3.26Å; I103-I108 HydrophobicContact CG2-CG1 3.65Å; D104-I108 PolarHBondContact O-N 3.41Å; D104-I108 VanDerWaalsContact O-N 3.08Å; R105-I108 PolarHBondContact O-N 2.92Å; I108-G110 PolarHBondContact O-N 3.28Å; I108-R111 CarbonylContact O-C 3.47Å; I108-R111 PolarHBondContact O-N 3.17Å; I108-F112 HydrophobicContact CG2-CB 4.45Å; I108-F112 HydrophobicContact CG2-CD2 3.99Å; I108-F112 PolarHBondContact O-N 3.24Å; I108-L115 HydrophobicContact CG2-CD1 3.72Å
109N57.1Low53.4Low45 Ų45101.7 Ų101.724%0.24151%0.506CS..Hα-helixtrans-58.7-35.6-179.4-76.55.4000112.5R105 R111 N116R105-N109 WeakPolarHBondContact CG-OD1 3.38Å; R105-N109 VanDerWaalsContact O-CB 3.23Å; R105-N109 WeakPolarHBondContact O-CB 3.3Å; R105-N109 PolarHBondContact O-N 3.24Å; R105-N109 PolarHBondContact O-OD1 2.88Å; N109-R111 VanDerWaalsContact C-N 3.33Å; N109-N116 WeakPolarHBondContact CA-OD1 3.32Å; N109-N116 WeakPolarHBondContact CB-OD1 3.36Å; N109-N116 PolarHBondContact OD1-OD1 3.31Å
110G63.9Low53.8Low66 Ų66101.6 Ų101.668%0.6850%0.503SS*.Hα-helixtrans-69.2-30.1175.200000113.5I108I108-G110 PolarHBondContact O-N 3.28Å
111R58.4Low53.8Low204 Ų204100.8 Ų100.877%0.7750%0.501SS*.Hα-helixtrans-94.1-29.2-174.9-157.2171.1-171.5170.31.3113.1I108 N109I108-R111 CarbonylContact O-C 3.47Å; I108-R111 PolarHBondContact O-N 3.17Å; N109-R111 VanDerWaalsContact C-N 3.33Å
112F56.8Low54Low88 Ų8899.6 Ų99.639%0.38650%0.501SS..  trans-137.476.8-174-57.3-72.1000110.5I108 H114 L115I108-F112 HydrophobicContact CG2-CB 4.45Å; I108-F112 HydrophobicContact CG2-CD2 3.99Å; I108-F112 PolarHBondContact O-N 3.24Å; F112-H114 AromaticContact CD1-CE1 3.81Å; F112-H114 PolarHBondContact O-N 3.24Å; F112-H114 VanDerWaalsContact O-N 3.07Å; F112-L115 HydrophobicContact CB-CB 4.48Å; F112-L115 HydrophobicContact CB-CD1 3.63Å; F112-L115 HydrophobicContact CB-CG 3.86Å; F112-L115 HydrophobicContact CD2-CD1 4.38Å; F112-L115 HydrophobicContact CG-CD1 4.18Å; F112-L115 WeakPolarHBondContact O-CB 3.22Å; F112-L115 PolarHBondContact O-N 3.03Å
113R65.3Low53.8Low207 Ų20796.9 Ų96.978%0.78148%0.482SS*.G310 helixtrans-55.2-28.9-178.2-66.9-176.6-174.8170.80.8113.8L115 N116R113-L115 PolarHBondContact O-N 3.36Å; R113-N116 WeakPolarHBondContact O-CB 3.45Å; R113-N116 VanDerWaalsContact O-CG 3.29Å; R113-N116 PolarHBondContact O-N 2.98Å; R113-N116 PolarHBondContact O-ND2 3.49Å
114H57.9Low53.4Low129 Ų12998.5 Ų98.560%0.59749%0.492SS*.G310 helixtrans-67.3-15.8178.163.5-95000113.5F112F112-H114 AromaticContact CD1-CE1 3.81Å; F112-H114 PolarHBondContact O-N 3.24Å; F112-H114 VanDerWaalsContact O-N 3.07Å
115L56.1Low52.8Low32 Ų3297.9 Ų97.917%0.16849%0.485CS..G310 helixtrans-89.6-6.1176.7-55.8179.1000113.2I108 F112 R113 N117 L118I108-L115 HydrophobicContact CG2-CD1 3.72Å; F112-L115 HydrophobicContact CB-CB 4.48Å; F112-L115 HydrophobicContact CB-CD1 3.63Å; F112-L115 HydrophobicContact CB-CG 3.86Å; F112-L115 HydrophobicContact CD2-CD1 4.38Å; F112-L115 HydrophobicContact CG-CD1 4.18Å; F112-L115 WeakPolarHBondContact O-CB 3.22Å; F112-L115 PolarHBondContact O-N 3.03Å; R113-L115 PolarHBondContact O-N 3.36Å; L115-N117 PolarHBondContact O-N 3.44Å; L115-N117 VanDerWaalsContact O-N 3.16Å; L115-L118 HydrophobicContact CB-CD1 4.24Å; L115-L118 HydrophobicContact CD2-CD1 3.46Å; L115-L118 VanDerWaalsContact CD2-CD1 3.46Å; L115-L118 HydrophobicContact CG-CD1 4.44Å; L115-L118 WeakPolarHBondContact O-CB 3.38Å; L115-L118 PolarHBondContact O-N 3.44Å; L115-L118 VanDerWaalsContact O-N 3.1Å
116N55.4Low51.6Low56 Ų5695.4 Ų95.430%0.29949%0.489SS..THydrogen-bonded Turntrans-59.4-32.3-172.8-77-16.4000113.6R105 N109 R113R105-N116 PolarHBondContact NH2-O 3.47Å; R105-N116 VanDerWaalsContact NH2-O 3.15Å; N109-N116 WeakPolarHBondContact CA-OD1 3.32Å; N109-N116 WeakPolarHBondContact CB-OD1 3.36Å; N109-N116 PolarHBondContact OD1-OD1 3.31Å; R113-N116 WeakPolarHBondContact O-CB 3.45Å; R113-N116 VanDerWaalsContact O-CG 3.29Å; R113-N116 PolarHBondContact O-N 2.98Å; R113-N116 PolarHBondContact O-ND2 3.49Å
117N56.6Low50.1Low157 Ų15797.7 Ų97.784%0.8449%0.489SS*.THydrogen-bonded Turntrans-91.6-0.9-176.5-63.1-13.6000113.3L115L115-N117 PolarHBondContact O-N 3.44Å; L115-N117 VanDerWaalsContact O-N 3.16Å
118L45.1Very low48.6Very low38 Ų3899.6 Ų99.620%0.19950%0.497CS..SBendtrans-78.7134.1177.8-65.1177.8000110.2L9 L115 L120L9-L118 HydrophobicContact CD1-CD1 4.44Å; L9-L118 HydrophobicContact CD1-CD2 4.23Å; L9-L118 HydrophobicContact CD2-CD1 4.12Å; L115-L118 HydrophobicContact CB-CD1 4.24Å; L115-L118 HydrophobicContact CD2-CD1 3.46Å; L115-L118 VanDerWaalsContact CD2-CD1 3.46Å; L115-L118 HydrophobicContact CG-CD1 4.44Å; L115-L118 WeakPolarHBondContact O-CB 3.38Å; L115-L118 PolarHBondContact O-N 3.44Å; L115-L118 VanDerWaalsContact O-N 3.1Å; L118-L120 HydrophobicContact CB-CD2 4.12Å; L118-L120 HydrophobicContact CB-CG 3.97Å; L118-L120 PolarHBondContact O-N 3.45Å
119P44.2Very low47.4Very low92 Ų92106.7 Ų106.760%0.59752%0.523SS*.  trans-76.364.7174.433.1-35000110.2V121P119-V121 PolarHBondContact O-N 3.32Å
120L45.7Very low46Very low64 Ų64107.8 Ų107.834%0.33555%0.545SS..  trans-71.4101.4175.2-58.7179000108.6L118L118-L120 HydrophobicContact CB-CD2 4.12Å; L118-L120 HydrophobicContact CB-CG 3.97Å; L118-L120 PolarHBondContact O-N 3.45Å
121V41.9Very low44.5Very low68 Ų68111.3 Ų111.341%0.41255%0.548SS..  trans-81.1153.7168.8-80.80000111.1Y26 P119 I123Y26-V121 HydrophobicContact CD1-CG2 4.21Å; Y26-V121 HydrophobicContact CD2-CG2 4.23Å; Y26-V121 HydrophobicContact CE1-CG2 3.39Å; Y26-V121 HydrophobicContact CE2-CB 4.44Å; Y26-V121 HydrophobicContact CE2-CG2 3.45Å; Y26-V121 VanDerWaalsContact CE2-CG2 3.45Å; Y26-V121 WeakPolarHBondContact OH-CG1 3.46Å; Y26-V121 WeakPolarHBondContact OH-CG2 3.38Å; P119-V121 PolarHBondContact O-N 3.32Å; V121-I123 HydrophobicContact CG2-CD1 4.19Å; V121-I123 HydrophobicContact CG2-CG1 3.8Å; V121-I123 PolarHBondContact O-N 2.98Å
122K43.5Very low43.1Very low176 Ų176107.9 Ų107.977%0.76555%0.545SS*.  trans-68.8123.4165-173.2-178.1179.5-173.70108.2
123I41.1Very low42Very low53 Ų53111 Ų11127%0.27256%0.561SS.*  trans-121.6132.8173.6-34.3172.8000109.8V11 Y26 V121 Y125V11-I123 HydrophobicContact CG1-CD1 4.13Å; Y26-I123 HydrophobicContact CD1-CD1 4.26Å; Y26-I123 HydrophobicContact CD2-CD1 4.22Å; Y26-I123 HydrophobicContact CG-CD1 3.97Å; V121-I123 HydrophobicContact CG2-CD1 4.19Å; V121-I123 HydrophobicContact CG2-CG1 3.8Å; V121-I123 PolarHBondContact O-N 2.98Å; I123-Y125 HydrophobicContact CB-CD2 3.99Å; I123-Y125 HydrophobicContact CB-CE2 3.31Å; I123-Y125 HydrophobicContact CD1-CE2 4.09Å; I123-Y125 VanDerWaalsContact CD1-OH 3.3Å; I123-Y125 WeakPolarHBondContact CD1-OH 3.33Å; I123-Y125 HydrophobicContact CG1-CE2 4.27Å; I123-Y125 HydrophobicContact CG2-CD1 4.24Å; I123-Y125 HydrophobicContact CG2-CD2 3.85Å; I123-Y125 HydrophobicContact CG2-CE1 3.62Å; I123-Y125 HydrophobicContact CG2-CE2 3.19Å; I123-Y125 HydrophobicContact CG2-CG 4.35Å; I123-Y125 VanDerWaalsContact CG2-OH 3.26Å; I123-Y125 WeakPolarHBondContact CG2-OH 3.47Å
124D41.3Very low40.6Very low129 Ų129103.4 Ų103.469%0.6955%0.547SS*.  trans-116.1121.9-174.2-172.1-2.4000109.4
125Y42.2Very low39.6Very low54 Ų54105.9 Ų105.921%0.21256%0.555CS.*  trans-137.132.1-162.4-66-72.1000114.4A98 N100 I123 Q127A98-Y125 HydrophobicContact CB-CD1 3.89Å; A98-Y125 HydrophobicContact CB-CD2 3.62Å; A98-Y125 HydrophobicContact CB-CE1 3.93Å; A98-Y125 HydrophobicContact CB-CE2 3.61Å; A98-Y125 HydrophobicContact CB-CG 3.72Å; A98-Y125 WeakPolarHBondContact O-CB 3.44Å; N100-Y125 WeakPolarHBondContact OD1-CA 3.44Å; N100-Y125 WeakPolarHBondContact OD1-CB 3.28Å; N100-Y125 PolarHBondContact OD1-N 3.06Å; I123-Y125 HydrophobicContact CB-CD2 3.99Å; I123-Y125 HydrophobicContact CB-CE2 3.31Å; I123-Y125 HydrophobicContact CD1-CE2 4.09Å; I123-Y125 VanDerWaalsContact CD1-OH 3.3Å; I123-Y125 WeakPolarHBondContact CD1-OH 3.33Å; I123-Y125 HydrophobicContact CG1-CE2 4.27Å; I123-Y125 HydrophobicContact CG2-CD1 4.24Å; I123-Y125 HydrophobicContact CG2-CD2 3.85Å; I123-Y125 HydrophobicContact CG2-CE1 3.62Å; I123-Y125 HydrophobicContact CG2-CE2 3.19Å; I123-Y125 HydrophobicContact CG2-CG 4.35Å; I123-Y125 VanDerWaalsContact CG2-OH 3.26Å; I123-Y125 WeakPolarHBondContact CG2-OH 3.47Å; Y125-Q127 PolarHBondContact O-N 2.85Å
126A30.9Very low39.1Very low62 Ų62111.8 Ų111.851%0.51259%0.587SS.*  trans-61116.6-170.200000116.8N100N100-A126 VanDerWaalsContact ND2-CA 3.29Å; N100-A126 WeakPolarHBondContact ND2-CA 3.11Å; N100-A126 WeakPolarHBondContact ND2-CB 3.11Å; N100-A126 PolarHBondContact ND2-N 2.83Å; N100-A126 PolarHBondContact OD1-N 3.46Å
127Q32.3Very low38.6Very low138 Ų138111.3 Ų111.365%0.64560%0.596SS**  trans-174141135.2-101.2176.417.700113L95 Y125L95-Q127 HydrophobicContact CD2-CB 3.92Å; Y125-Q127 PolarHBondContact O-N 2.85Å
128K29.5Very low38Very low192 Ų192108.8 Ų108.884%0.83558%0.577SS**  trans-91.3139.2-175.7-81.8-178.3171.6-178.80112.6
129Y30.9Very low37.7Very low190 Ų190113.5 Ų113.575%0.74559%0.593SS**  trans-154.8144.3151.8-73-73.7000112.2
130G27.3Very low37.5Very low69 Ų69110.6 Ų110.671%0.71158%0.576SS**  trans-131.5162178.500000113.6
131D31.2Very low37.3Very low139 Ų139111.2 Ų111.274%0.74358%0.576SS**  trans-179.2136.9130.5-108.4-12.3000109.1
132L29.2Very low37.2Very low133 Ų133112.6 Ų112.670%0.69658%0.576SS**  trans-92.4116.7174.2-84.1154.9000108.1F141L132-F141 HydrophobicContact CD2-CB 4.22Å
133Q35.2Very low37Very low154 Ų154105.6 Ų105.672%0.7255%0.548SS*.BIsolated β-bridgetrans-128.5130163.9-68.9-166.336.400109.3
134G34.7Very low36.7Very low47 Ų47105.4 Ų105.449%0.48555%0.55SS.*  trans-138.9127176.800000110.7K138G134-K138 VanDerWaalsContact CA-O 3.27Å; G134-K138 WeakPolarHBondContact CA-O 3.37Å
135K37Very low36.4Very low180 Ų180103.7 Ų103.778%0.78354%0.541SS*.SBendtrans-115.1150.5163-86.1-175.9173.3178.60107.9G137 K138K135-G137 PolarHBondContact O-N 2.86Å; K135-K138 PolarHBondContact O-N 2.74Å
136D46.7Very low36.2Very low156 Ų156102.2 Ų102.283%0.83454%0.542SS*.THydrogen-bonded Turntrans61.834.7170-50.5-31.9000116.6K138D136-K138 PolarHBondContact O-N 2.8Å
137G44.4Very low36.9Very low47 Ų47106 Ų10649%0.48554%0.543SS..THydrogen-bonded Turntrans71.712.5174.800000114.7K135 G151K135-G137 PolarHBondContact O-N 2.86Å; G137-G151 WeakPolarHBondContact O-CA 3.36Å
138K42.9Very low37.5Very low103 Ų103101.7 Ų101.745%0.44853%0.526SS..EExtended strand (participates in β ladder)trans-111.3135.8171.9-62.2175.5-176175.50109.1G134 K135 D136 C150G134-K138 VanDerWaalsContact CA-O 3.27Å; G134-K138 WeakPolarHBondContact CA-O 3.37Å; K135-K138 PolarHBondContact O-N 2.74Å; D136-K138 PolarHBondContact O-N 2.8Å; K138-C150 CarbonylContact C-O 3.5Å; K138-C150 WeakPolarHBondContact CA-O 3.37Å
139Y39.7Very low38Very low137 Ų13793.8 Ų93.854%0.53749%0.494SS..EExtended strand (participates in β ladder)trans-122.9121.3-178.9-56.9-86.2000108.2V149 C150Y139-V149 CarbonylContact O-C 3.59Å; Y139-V149 VanDerWaalsContact O-CA 3.32Å; Y139-V149 WeakPolarHBondContact O-CA 3.23Å; Y139-C150 PolarHBondContact N-O 3.23Å; Y139-C150 PolarHBondContact O-N 2.95Å
140S39.8Very low38.4Very low32 Ų3287.5 Ų87.522%0.22448%0.477CS..EExtended strand (participates in β ladder)trans-96.1128.4164.645.90000108.8T148S140-T148 CarbonylContact C-O 3.53Å; S140-T148 WeakPolarHBondContact CA-O 3.37Å
141F40.8Very low38.8Very low76 Ų7685.5 Ų85.533%0.33346%0.457SS..EExtended strand (participates in β ladder)trans-128.6136.4167.855.5-83.6000109.5L132 T143 T148 C150L132-F141 HydrophobicContact CD2-CB 4.22Å; F141-T143 HydrophobicContact CD2-CG2 3.37Å; F141-T143 HydrophobicContact CE2-CG2 3.25Å; F141-T143 HydrophobicContact CZ-CG2 4.42Å; F141-T143 PolarHBondContact O-N 2.84Å; F141-T148 HydrophobicContact CE1-CG2 3.9Å; F141-T148 HydrophobicContact CE2-CG2 3.84Å; F141-T148 HydrophobicContact CZ-CG2 3.41Å; F141-T148 VanDerWaalsContact CZ-CG2 3.41Å; F141-T148 PolarHBondContact N-O 3.14Å; F141-T148 PolarHBondContact O-N 2.87Å; F141-C150 HydrophobicContact CE1-CB 4.06Å; F141-C150 WeakPolarHBondContact CE1-SG 3.32Å
142K40.1Very low39Very low98 Ų9890.4 Ų90.443%0.42647%0.465SS..EExtended strand (participates in β ladder)trans-76.2111.2173.8-167.7170.7-173.8173.60108W147K142-W147 HydrophobicContact CB-CD2 4.44Å; K142-W147 HydrophobicContact CB-CE3 4.23Å; K142-W147 HydrophobicContact CB-CZ3 4.3Å; K142-W147 HydrophobicContact CD-CZ2 4.41Å
143T40.2Very low39.6Very low28 Ų2889.5 Ų89.517%0.17246%0.456CS..EExtended strand (participates in β ladder)trans-88.8168.2172.373.90000110.1F141 L145 G146 T148F141-T143 HydrophobicContact CD2-CG2 3.37Å; F141-T143 HydrophobicContact CE2-CG2 3.25Å; F141-T143 HydrophobicContact CZ-CG2 4.42Å; F141-T143 PolarHBondContact O-N 2.84Å; T143-L145 PolarHBondContact O-N 2.92Å; T143-L145 VanDerWaalsContact O-N 3.09Å; T143-L145 PolarHBondContact OG1-N 3.48Å; T143-L145 VanDerWaalsContact OG1-N 3.07Å; T143-G146 WeakPolarHBondContact CA-O 3.44Å; T143-G146 WeakPolarHBondContact CB-O 2.99Å; T143-G146 PolarHBondContact N-O 3.34Å; T143-G146 PolarHBondContact O-N 2.75Å; T143-G146 PolarHBondContact OG1-N 2.88Å; T143-G146 PolarHBondContact OG1-O 2.9Å; T143-T148 WeakPolarHBondContact CG2-OG1 3.2Å
144P34.1Very low39.7Very low49 Ų4990.9 Ų90.932%0.31847%0.467SS..THydrogen-bonded Turntrans-68.13169-1430.5000114.3N97 T99N97-P144 CarbonylContact O-C 3.56Å; T99-P144 HydrophobicContact CG2-CB 3.37Å; T99-P144 HydrophobicContact CG2-CG 3.1Å; T99-P144 WeakPolarHBondContact OG1-CB 3.19Å
145L34.7Very low40Very low93 Ų9393 Ų9349%0.48747%0.467SS..THydrogen-bonded Turntrans-119.412.2177.9-59.8175.4000111.5T143T143-L145 PolarHBondContact O-N 2.92Å; T143-L145 VanDerWaalsContact O-N 3.09Å; T143-L145 PolarHBondContact OG1-N 3.48Å; T143-L145 VanDerWaalsContact OG1-N 3.07Å
146G38.3Very low40.1Very low24 Ų2487 Ų8725%0.24745%0.448CS..EExtended strand (participates in β ladder)trans112.4-174.3-174.100000113T143T143-G146 WeakPolarHBondContact CA-O 3.44Å; T143-G146 WeakPolarHBondContact CB-O 2.99Å; T143-G146 PolarHBondContact N-O 3.34Å; T143-G146 PolarHBondContact O-N 2.75Å; T143-G146 PolarHBondContact OG1-N 2.88Å; T143-G146 PolarHBondContact OG1-O 2.9Å
147W46.4Very low39.9Very low141 Ų14187.9 Ų87.953%0.53445%0.447SS..EExtended strand (participates in β ladder)trans-69.6133176.4-72.798000110.5F60 K142F60-W147 HydrophobicContact CE2-CB 4.49Å; K142-W147 HydrophobicContact CB-CD2 4.44Å; K142-W147 HydrophobicContact CB-CE3 4.23Å; K142-W147 HydrophobicContact CB-CZ3 4.3Å; K142-W147 HydrophobicContact CD-CZ2 4.41Å
148T43.9Very low39.7Very low47 Ų4793.4 Ų93.429%0.28846%0.46SS..EExtended strand (participates in β ladder)trans-119.5130.5171.7-60.90000108.7S140 F141 T143S140-T148 CarbonylContact C-O 3.53Å; S140-T148 WeakPolarHBondContact CA-O 3.37Å; F141-T148 HydrophobicContact CE1-CG2 3.9Å; F141-T148 HydrophobicContact CE2-CG2 3.84Å; F141-T148 HydrophobicContact CZ-CG2 3.41Å; F141-T148 VanDerWaalsContact CZ-CG2 3.41Å; F141-T148 PolarHBondContact N-O 3.14Å; F141-T148 PolarHBondContact O-N 2.87Å; T143-T148 WeakPolarHBondContact CG2-OG1 3.2Å
149V40.5Very low39.5Very low26 Ų2693.4 Ų93.416%0.15846%0.461CS..EExtended strand (participates in β ladder)trans-110.5128.6172.3171.30000110.1F60 Y139 F153F60-V149 HydrophobicContact CD1-CG2 4.08Å; F60-V149 HydrophobicContact CD2-CG2 3.85Å; F60-V149 HydrophobicContact CE1-CB 3.97Å; F60-V149 HydrophobicContact CE1-CG1 4.45Å; F60-V149 HydrophobicContact CE1-CG2 3.44Å; F60-V149 VanDerWaalsContact CE1-CG2 3.44Å; F60-V149 HydrophobicContact CE2-CB 4.44Å; F60-V149 HydrophobicContact CE2-CG2 3.22Å; F60-V149 HydrophobicContact CG-CG2 4.28Å; F60-V149 HydrophobicContact CZ-CB 3.82Å; F60-V149 HydrophobicContact CZ-CG2 3.02Å; Y139-V149 CarbonylContact O-C 3.59Å; Y139-V149 VanDerWaalsContact O-CA 3.32Å; Y139-V149 WeakPolarHBondContact O-CA 3.23Å; V149-F153 HydrophobicContact CG1-CZ 4.29Å
150C38.7Very low39.4Very low58 Ų5891.9 Ų91.939%0.39246%0.459SS..EExtended strand (participates in β ladder)trans-122.7130.9175.1-67.70000109.7K138 Y139 F141K138-C150 CarbonylContact C-O 3.5Å; K138-C150 WeakPolarHBondContact CA-O 3.37Å; Y139-C150 PolarHBondContact N-O 3.23Å; Y139-C150 PolarHBondContact O-N 2.95Å; F141-C150 HydrophobicContact CE1-CB 4.06Å; F141-C150 WeakPolarHBondContact CE1-SG 3.32Å
151G36.6Very low39.4Very low28 Ų2897.1 Ų97.129%0.28948%0.483SS..EExtended strand (participates in β ladder)trans178.4169.1177.500000110.4G137 F153G137-G151 WeakPolarHBondContact O-CA 3.36Å; G151-F153 WeakPolarHBondContact O-CD2 3.42Å; G151-F153 VanDerWaalsContact O-CE2 3.23Å; G151-F153 WeakPolarHBondContact O-CE2 3.48Å
152R35.9Very low38.8Very low242 Ų242100.5 Ų100.591%0.91350%0.504SS*.  trans-72.8128.4173-80.9-176.6175.4177.6-1.7109.8
153F40.6Very low38.5Very low114 Ų114102.6 Ų102.650%0.552%0.515SS..  trans-111.9137.5168.4-53.9-88.3000108V149 G151V149-F153 HydrophobicContact CG1-CZ 4.29Å; G151-F153 WeakPolarHBondContact O-CD2 3.42Å; G151-F153 VanDerWaalsContact O-CE2 3.23Å; G151-F153 WeakPolarHBondContact O-CE2 3.48Å
154L38.6Very low37.9Very low182 Ų182106.6 Ų106.695%0.95354%0.541SS*.  trans-95.9110165.8-71.4166.2000105.8
155L39.4Very low37.5Very low93 Ų93109.3 Ų109.349%0.48755%0.552SS.*  trans-93.6139.8174.8-63.1173.9000108.7E159L155-E159 HydrophobicContact CB-CB 4.11Å; L155-E159 HydrophobicContact CD2-CB 4.16Å
156S40.8Very low37.2Very low54 Ų54111.1 Ų111.138%0.37856%0.558SS.*  trans-71.1160.8168.961.50000111.2E158 E159 H160S156-E158 PolarHBondContact O-N 2.98Å; S156-E159 WeakPolarHBondContact CB-OE2 3.08Å; S156-E159 PolarHBondContact N-OE2 2.88Å; S156-E159 PolarHBondContact O-N 2.86Å; S156-E159 VanDerWaalsContact OG-CD 3.28Å; S156-E159 VanDerWaalsContact OG-CG 3.32Å; S156-E159 WeakPolarHBondContact OG-CG 3.43Å; S156-E159 PolarHBondContact OG-OE2 3.26Å; S156-H160 PolarHBondContact O-CD2 3.07Å; S156-H160 PolarHBondContact O-N 3.43Å
157E42.5Very low36.6Very low173 Ų173116 Ų11681%0.80858%0.576SS**THydrogen-bonded Turntrans-58.1-30.3177.7-76.3-164.7147.200112.9H160E157-H160 PolarHBondContact O-N 3.09Å
158E40.1Very low35.8Very low164 Ų164114.2 Ų114.277%0.76658%0.578SS**THydrogen-bonded Turntrans-69-35.6175.5-67.918016600112.2S156 H160 I161S156-E158 PolarHBondContact O-N 2.98Å; E158-H160 VanDerWaalsContact C-N 3.29Å; E158-H160 PolarHBondContact O-N 3.46Å; E158-I161 PolarHBondContact O-N 2.92Å
159E37.9Very low35Very low102 Ų102121.2 Ų121.248%0.47760%0.599SS.*THydrogen-bonded Turntrans-75.6-18.7178.1-69166.8133.700112.5L155 S156 I161L155-E159 HydrophobicContact CB-CB 4.11Å; L155-E159 HydrophobicContact CD2-CB 4.16Å; S156-E159 WeakPolarHBondContact CB-OE2 3.08Å; S156-E159 PolarHBondContact N-OE2 2.88Å; S156-E159 PolarHBondContact O-N 2.86Å; S156-E159 VanDerWaalsContact OG-CD 3.28Å; S156-E159 VanDerWaalsContact OG-CG 3.32Å; S156-E159 WeakPolarHBondContact OG-CG 3.43Å; S156-E159 PolarHBondContact OG-OE2 3.26Å; E159-I161 VanDerWaalsContact C-N 3.32Å
160H38.2Very low34.4Very low106 Ų106124.2 Ų124.249%0.49161%0.614SS.*THydrogen-bonded Turntrans-76.1-14.2173.3-86.7-73.9000114S156 E157 E158 H163S156-H160 PolarHBondContact O-CD2 3.07Å; S156-H160 PolarHBondContact O-N 3.43Å; E157-H160 PolarHBondContact O-N 3.09Å; E158-H160 VanDerWaalsContact C-N 3.29Å; E158-H160 PolarHBondContact O-N 3.46Å; H160-H163 PolarHBondContact O-CE1 3Å; H160-H163 PolarHBondContact O-ND1 3.08Å
161I38.4Very low33.9Very low141 Ų141128.5 Ų128.572%0.72363%0.632SS**THydrogen-bonded Turntrans-95.2-16.7-175-63.7170.6000112E158 E159 H163E158-I161 PolarHBondContact O-N 2.92Å; E159-I161 VanDerWaalsContact C-N 3.32Å; I161-H163 PolarHBondContact O-N 3.39Å
162L29.9Very low33.5Very low148 Ų148132.3 Ų132.378%0.77565%0.649SS**SBendtrans-95.286.4177-66.5166.5000110.3
163H33Very low33.2Very low142 Ų142130 Ų13066%0.65765%0.646SS**  trans-113.5134.6176.9-78.242.2000111H160 I161H160-H163 PolarHBondContact O-CE1 3Å; H160-H163 PolarHBondContact O-ND1 3.08Å; I161-H163 PolarHBondContact O-N 3.39Å
164P27.7Very low32.8Very low111 Ų111127.2 Ų127.272%0.72164%0.643SS**SBendcis-121178-13.537.3-20.3000111.6
165I25.4Very low32.7Very low107 Ų107121.6 Ų121.655%0.54962%0.623SS.*  trans94.684.3-178.9-48.2158.7000112
166H28Very low32.8Very low131 Ų131127.4 Ų127.461%0.60665%0.648SS**  trans-161.3110.6153.4-106.3-164.5000108.9R169H166-R169 PolarHBondContact CE1-NE 2.82Å; H166-R169 PolarHBondContact CE1-NH2 2.82Å
167I26.6Very low33Very low125 Ų125129.7 Ų129.764%0.64166%0.664SS**SBendtrans-133.1111.1146.2-60.3-177.3000106.2
168N28.5Very low33.1Very low104 Ų104126.2 Ų126.256%0.55665%0.648SS**  trans72.796.8167.6-61.3-12.8000118.4F60F60-N168 WeakPolarHBondContact CD1-ND2 3.46Å; F60-N168 WeakPolarHBondContact CE1-ND2 3.29Å
169R27.7Very low33.4Very low194 Ų194122.6 Ų122.673%0.73264%0.638SS**  trans-72.5125.4159.3-70.5172.1162.5169.3-7.3110.1H166H166-R169 PolarHBondContact CE1-NE 2.82Å; H166-R169 PolarHBondContact CE1-NH2 2.82Å
170D28.5Very low33.9Very low90 Ų90121.2 Ų121.248%0.48164%0.638SS.*  trans-116.7137.2134.2-114.1-21.4000108.6E34 V172E34-D170 PolarHBondContact OE1-N 3.32Å; D170-V172 PolarHBondContact O-N 3.31Å
171I28.3Very low34.1Very low148 Ų148119.5 Ų119.576%0.75963%0.632SS**  trans-77.199.3-167.9-61.5162.9000109.6K173I171-K173 HydrophobicContact CG2-CG 4.23Å; I171-K173 PolarHBondContact O-N 2.8Å
172V28.5Very low34.2Very low107 Ų107115.9 Ų115.965%0.64861%0.613SS**  trans-75.6107.2157-176.90000107.1D170 A174D170-V172 PolarHBondContact O-N 3.31Å; V172-A174 PolarHBondContact O-N 2.88Å
173K28.2Very low34.9Very low195 Ų195114 Ų11485%0.84860%0.601SS**  trans-64.884164.7-76.9-175.2176.1-1790108.5I171I171-K173 HydrophobicContact CG2-CG 4.23Å; I171-K173 PolarHBondContact O-N 2.8Å
174A32.6Very low35.6Very low55 Ų55109.2 Ų109.246%0.45558%0.581SS.*  trans-62.4141.2156.700000107.5V172V172-A174 PolarHBondContact O-N 2.88Å
175A35.6Very low36.1Very low64 Ų64106 Ų10653%0.52956%0.558SS.*  trans-54.3145.317000000108.6S177 E178A175-S177 PolarHBondContact O-N 2.83Å; A175-E178 PolarHBondContact O-N 2.85Å; A175-E178 VanDerWaalsContact O-N 3.1Å
176E42.6Very low36.8Very low215 Ų215105.2 Ų105.2100%1.00555%0.552SS**THydrogen-bonded Turntrans-53.9-0.7-175.5-68.1178.616100115.2
177S44.3Very low37.6Very low102 Ų102102.9 Ų102.971%0.71355%0.547SS*.THydrogen-bonded Turntrans-112.10.3-177.465.90000116.1A175A175-S177 PolarHBondContact O-N 2.83Å
178E44.4Very low38.2Very low100 Ų10098.2 Ų98.247%0.46752%0.523SS..  trans-105.6120.8-179.8-74.5-170.3160.900112.2K88 A175K88-E178 IonicContact NZ-OE1 3.8Å; K88-E178 PolarHBondContact NZ-OE1 2.8Å; A175-E178 PolarHBondContact O-N 2.85Å; A175-E178 VanDerWaalsContact O-N 3.1Å
179P46.3Very low38.8Very low88 Ų8894.1 Ų94.157%0.57150%0.502SS*.  trans-67.7146.5176.526.3-31.5000111.1L181P179-L181 PolarHBondContact O-N 2.77Å
180P48.6Very low39.5Very low72 Ų7289.3 Ų89.347%0.46849%0.491SS..  trans-52.6135.7176.6-2330.8000112.1I182 E183 T184P180-I182 PolarHBondContact O-N 3.26Å; P180-I182 VanDerWaalsContact O-N 3.16Å; P180-E183 HydrophobicContact CB-CG 4.22Å; P180-E183 WeakPolarHBondContact CD-OE2 3.17Å; P180-E183 HydrophobicContact CG-CG 4.3Å; P180-E183 PolarHBondContact O-N 2.81Å; P180-E183 VanDerWaalsContact O-N 3.13Å; P180-T184 PolarHBondContact O-N 3.22Å; P180-T184 PolarHBondContact O-OG1 3.46Å
181L43.8Very low40.2Very low71 Ų7193.7 Ų93.737%0.37250%0.5SS..Hα-helixtrans-56.4-33.4-179.6-176.666.7000112.4M87 P179 T184 L185M87-L181 HydrophobicContact CE-CD1 4.31Å; M87-L181 HydrophobicContact CE-CD2 4.48Å; M87-L181 HydrophobicContact SD-CD1 4.44Å; P179-L181 PolarHBondContact O-N 2.77Å; L181-T184 PolarHBondContact O-N 2.98Å; L181-L185 HydrophobicContact CD1-CD1 4.43Å; L181-L185 HydrophobicContact CG-CD1 4.04Å; L181-L185 WeakPolarHBondContact O-CG 3.14Å; L181-L185 PolarHBondContact O-N 3.4Å
182I38.9Very low40.8Very low64 Ų6489.7 Ų89.733%0.32848%0.478SS..Hα-helixtrans-64.8-48.4177.9-67.2172.8000110.9T31 P180 T184 L185 E186T31-I182 HydrophobicContact CG2-CD1 4.27Å; P180-I182 PolarHBondContact O-N 3.26Å; P180-I182 VanDerWaalsContact O-N 3.16Å; I182-T184 PolarHBondContact O-N 2.87Å; I182-L185 PolarHBondContact O-N 3.01Å; I182-L185 VanDerWaalsContact O-N 3.13Å; I182-E186 HydrophobicContact CG2-CG 4.34Å; I182-E186 WeakPolarHBondContact O-CG 3.49Å; I182-E186 PolarHBondContact O-N 3.37Å
183E45.8Very low41.1Very low110 Ų11088 Ų8851%0.51447%0.466SS..Hα-helixtrans-59.2-37.7176.7-68.9-178.218000111.3P180 V187P180-E183 HydrophobicContact CB-CG 4.22Å; P180-E183 WeakPolarHBondContact CD-OE2 3.17Å; P180-E183 HydrophobicContact CG-CG 4.3Å; P180-E183 PolarHBondContact O-N 2.81Å; P180-E183 VanDerWaalsContact O-N 3.13Å; E183-V187 VanDerWaalsContact O-CG2 3.26Å; E183-V187 WeakPolarHBondContact O-CG2 3.5Å; E183-V187 PolarHBondContact O-N 3.46Å; E183-V187 VanDerWaalsContact O-N 3.13Å
184T46.8Very low41.3Very low40 Ų4086 Ų8625%0.24545%0.453CS..Hα-helixtrans-68.4-37.5179.5-55.60000112L85 P180 L181 I182 L188L85-T184 HydrophobicContact CD1-CG2 4.09Å; L85-T184 HydrophobicContact CD2-CG2 3.34Å; L85-T184 HydrophobicContact CG-CG2 4.35Å; P180-T184 PolarHBondContact O-N 3.22Å; P180-T184 PolarHBondContact O-OG1 3.46Å; L181-T184 PolarHBondContact O-N 2.98Å; I182-T184 PolarHBondContact O-N 2.87Å; T184-L188 WeakPolarHBondContact O-CD1 3.44Å; T184-L188 PolarHBondContact O-N 2.75Å
185L38.1Very low41.4Very low44 Ų4492.9 Ų92.923%0.2348%0.475CS..Hα-helixtrans-78.1-32.5178.2-70.8171.2000112.8L29 L85 L181 I182 L188 V189L29-L185 HydrophobicContact CD2-CB 4.43Å; L29-L185 HydrophobicContact CD2-CD1 4.11Å; L29-L185 HydrophobicContact CD2-CD2 4.31Å; L85-L185 HydrophobicContact CD1-CD2 3.71Å; L85-L185 HydrophobicContact CD1-CG 4.47Å; L181-L185 HydrophobicContact CD1-CD1 4.43Å; L181-L185 HydrophobicContact CG-CD1 4.04Å; L181-L185 WeakPolarHBondContact O-CG 3.14Å; L181-L185 PolarHBondContact O-N 3.4Å; I182-L185 PolarHBondContact O-N 3.01Å; I182-L185 VanDerWaalsContact O-N 3.13Å; L185-L188 HydrophobicContact CD2-CD1 3.96Å; L185-L188 VanDerWaalsContact O-CB 3.28Å; L185-L188 WeakPolarHBondContact O-CB 3.5Å; L185-L188 PolarHBondContact O-N 3.45Å; L185-V189 PolarHBondContact O-N 2.98Å
186E39.8Very low41.7Very low90 Ų9094.4 Ų94.442%0.42147%0.472SS..Hα-helixtrans-64.1-44.4172.5-74.1176.7165.700111.1I182 L188 V189 D190I182-E186 HydrophobicContact CG2-CG 4.34Å; I182-E186 WeakPolarHBondContact O-CG 3.49Å; I182-E186 PolarHBondContact O-N 3.37Å; E186-L188 PolarHBondContact O-N 3.12Å; E186-V189 PolarHBondContact O-N 3.06Å; E186-V189 VanDerWaalsContact O-N 3.17Å; E186-D190 PolarHBondContact O-N 3.26Å; E186-D190 VanDerWaalsContact O-N 3.09Å
187V46.3Very low41.6Very low83 Ų8388 Ų8850%0.50344%0.444SS..Hα-helixtrans-60.6-27.6173.9170.30000112.2K83 E183K83-V187 PolarHBondContact NZ-O 3.36Å; E183-V187 VanDerWaalsContact O-CG2 3.26Å; E183-V187 WeakPolarHBondContact O-CG2 3.5Å; E183-V187 PolarHBondContact O-N 3.46Å; E183-V187 VanDerWaalsContact O-N 3.13Å
188L39.3Very low41.5Very low26 Ų2687.2 Ų87.214%0.13643%0.429CS..Hα-helixtrans-71.5-42.7176.2-93.4154.2000112.7K83 L85 T184 L185 E186K83-L188 HydrophobicContact CB-CD2 3.54Å; K83-L188 HydrophobicContact CD-CD2 3.3Å; K83-L188 HydrophobicContact CD-CG 3.85Å; K83-L188 HydrophobicContact CG-CD2 4.07Å; L85-L188 HydrophobicContact CD1-CD1 3.22Å; L85-L188 HydrophobicContact CD2-CD1 3.95Å; L85-L188 HydrophobicContact CG-CD1 3.63Å; T184-L188 WeakPolarHBondContact O-CD1 3.44Å; T184-L188 PolarHBondContact O-N 2.75Å; L185-L188 HydrophobicContact CD2-CD1 3.96Å; L185-L188 VanDerWaalsContact O-CB 3.28Å; L185-L188 WeakPolarHBondContact O-CB 3.5Å; L185-L188 PolarHBondContact O-N 3.45Å; E186-L188 PolarHBondContact O-N 3.12Å
189V41.3Very low41.3Very low19 Ų1986.5 Ų86.512%0.11543%0.427CS..Hα-helixtrans-80.9-33.2-175.8-175.40000112.5L8 L29 L185 E186 R191 L193L8-V189 HydrophobicContact CD2-CB 3.71Å; L8-V189 HydrophobicContact CD2-CG1 3.42Å; L8-V189 VanDerWaalsContact CD2-CG1 3.42Å; L8-V189 HydrophobicContact CD2-CG2 4.12Å; L8-V189 HydrophobicContact CG-CG1 4.48Å; L29-V189 HydrophobicContact CD1-CG2 3.96Å; L185-V189 PolarHBondContact O-N 2.98Å; E186-V189 PolarHBondContact O-N 3.06Å; E186-V189 VanDerWaalsContact O-N 3.17Å; V189-R191 PolarHBondContact O-N 3.24Å; V189-L193 HydrophobicContact CG1-CD1 3.57Å; V189-L193 HydrophobicContact CG1-CG 4.37Å
190D41.3Very low41Very low92 Ų9286.4 Ų86.449%0.49242%0.418SS..Hα-helixtrans-70.2-13.5-178.4-90.1-4.1000114.7I6 E186I6-D190 VanDerWaalsContact CD1-OD1 3.23Å; I6-D190 WeakPolarHBondContact CD1-OD1 3.41Å; E186-D190 PolarHBondContact O-N 3.26Å; E186-D190 VanDerWaalsContact O-N 3.09Å
191R42.6Very low40.5Very low183 Ų18387.3 Ų87.369%0.69142%0.415SS*.Hα-helixtrans-103-18.7179.2-70.4-165.2176.7-172-1.2115.5V189V189-R191 PolarHBondContact O-N 3.24Å
192E41.3Very low40.2Very low63 Ų6388.5 Ų88.529%0.29442%0.418SS..Hα-helixtrans-100.4-3.3-174.8-71.8-166.1172.800114.2S78S78-E192 WeakPolarHBondContact CB-OE1 3.27Å; S78-E192 PolarHBondContact OG-OE1 2.9Å
193L36.1Very low40.3Very low73 Ų7390.4 Ų90.438%0.38243%0.425SS..SBendtrans-933.1-179-72171.5000115I6 V189I6-L193 HydrophobicContact CG2-CD1 3.52Å; V189-L193 HydrophobicContact CG1-CD1 3.57Å; V189-L193 HydrophobicContact CG1-CG 4.37Å
194W31.6Very low39.9Very low153 Ų15388.8 Ų88.858%0.5842%0.418SS*.  trans-134.417.4-175-66.9101.8000117.1S4S4-W194 VanDerWaalsContact CB-CZ2 3.43Å
195H34.3Very low39.3Very low199 Ų19993.2 Ų93.292%0.92143%0.433SS*.  trans-140.60171.1-64.9-50000113.7R80R80-H195 PolarHBondContact NH1-OXT 3.34Å; R80-H195 PolarHBondContact NH2-OXT 3.35Å

Retrieved 195 of 195 residues in 108.8 ms (Link to these results)

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