G4LV26_SCHMA Loading...

thioredoxin-dependent peroxiredoxin AlphaSync

AlphaFold DB , UniProt , Accession G4LV26, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 152 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   AlphaSync Parameters   PDB   PAE   Table  
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
1M60.4Low81.7Confident167 Ų16772.4 Ų72.482%0.82340%0.395SS*.  0111.50-163.9172.8102.900107.4L3 E112M1-L3 PolarHBondContact O-N 3.12Å; M1-L3 VanDerWaalsContact O-N 3.12Å; M1-E112 WeakPolarHBondContact CA-OE2 2.69Å; M1-E112 PolarHBondContact N-OE1 2.93Å; M1-E112 PolarHBondContact N-OE2 2.92Å
2L69.7Low83Confident23 Ų2378.5 Ų78.512%0.1242%0.419CS..PPolyproline II helixtrans-51.4117.4169.5-86175.9000108.8P9 Y111 E112 L126 I136L2-P9 HydrophobicContact CD2-CG 3.98Å; L2-Y111 HydrophobicContact CD1-CD1 3.84Å; L2-Y111 HydrophobicContact CD1-CG 4.34Å; L2-Y111 WeakPolarHBondContact CD1-O 3.42Å; L2-E112 PolarHBondContact N-OE2 2.71Å; L2-L126 HydrophobicContact CD1-CD2 4.2Å; L2-I136 HydrophobicContact CB-CD1 3.95Å; L2-I136 WeakPolarHBondContact O-CD1 3.48Å
3L69.7Low84.1Confident99 Ų9973.7 Ų73.752%0.51840%0.399SS..PPolyproline II helixtrans-83.6139176.6-64.7174.7000108.6M1 Q6M1-L3 PolarHBondContact O-N 3.12Å; M1-L3 VanDerWaalsContact O-N 3.12Å; L3-Q6 HydrophobicContact CB-CG 3.84Å; L3-Q6 WeakPolarHBondContact O-CB 3.32Å; L3-Q6 WeakPolarHBondContact O-CG 3.33Å; L3-Q6 PolarHBondContact O-N 3.42Å
4P73.2Confident85.2Confident74 Ų7472.6 Ų72.648%0.48140%0.396SS..THydrogen-bonded Turntrans-52.1146168.7-24.233.4000110.7Q6P4-Q6 VanDerWaalsContact C-N 3.27Å; P4-Q6 PolarHBondContact O-N 3.26Å
5N73.9Confident86.1Confident92 Ų9267.7 Ų67.749%0.49237%0.37SS..THydrogen-bonded Turntrans66.421.4-177.6-52.9-25.5000114.9F133 C134 Y135N5-F133 WeakPolarHBondContact O-CD1 3.44Å; N5-C134 PolarHBondContact N-O 3.44Å; N5-C134 VanDerWaalsContact N-O 3.15Å; N5-Y135 WeakPolarHBondContact OD1-CE1 3.28Å; N5-Y135 VanDerWaalsContact OD1-CZ 3.32Å; N5-Y135 PolarHBondContact OD1-OH 2.66Å
6Q83.3Confident86.8Confident97 Ų9763.7 Ų63.745%0.45335%0.348SS..EExtended strand (participates in β ladder)trans-94148.7163.3-65.7-61.6-49.800110.2L3 P4 A8 F133 C134L3-Q6 HydrophobicContact CB-CG 3.84Å; L3-Q6 WeakPolarHBondContact O-CB 3.32Å; L3-Q6 WeakPolarHBondContact O-CG 3.33Å; L3-Q6 PolarHBondContact O-N 3.42Å; P4-Q6 VanDerWaalsContact C-N 3.27Å; P4-Q6 PolarHBondContact O-N 3.26Å; Q6-A8 PolarHBondContact O-N 3.49Å; Q6-F133 WeakPolarHBondContact O-CA 3.48Å; Q6-C134 PolarHBondContact O-N 3.11Å
7P89.6Confident87.5Confident84 Ų8463.2 Ų63.255%0.54534%0.344SS..EExtended strand (participates in β ladder)trans-52.3128.7170.4-25.234.7000110.1I132 F133P7-I132 CarbonylContact C-O 3.59Å; P7-I132 WeakPolarHBondContact CA-O 3.47Å; P7-F133 HydrophobicContact CG-CE1 4.17Å
8A92.2Very high87.8Confident8 Ų861.9 Ų61.97%0.06635%0.347CS..PPolyproline II helixtrans-61133.917600000108.8Q6 D10 L26 I128 I132 C134Q6-A8 PolarHBondContact O-N 3.49Å; A8-D10 PolarHBondContact O-N 2.97Å; A8-L26 HydrophobicContact CB-CD2 4.06Å; A8-I128 HydrophobicContact CB-CD1 3.84Å; A8-I128 HydrophobicContact CB-CG1 3.9Å; A8-I128 HydrophobicContact CB-CG2 3.84Å; A8-I132 HydrophobicContact CB-CG2 4.03Å; A8-I132 WeakPolarHBondContact CB-O 3.26Å; A8-I132 PolarHBondContact N-O 3.4Å; A8-C134 HydrophobicContact CB-CB 3.93Å
9P94.4Very high88.1Confident30 Ų3065.1 Ų65.120%0.19537%0.368CS..PPolyproline II helixtrans-54130.1172.3-22.931000110.3L2 A110 Y111L2-P9 HydrophobicContact CD2-CG 3.98Å; P9-A110 HydrophobicContact CB-CB 3.79Å; P9-A110 HydrophobicContact CG-CB 4.38Å; P9-A110 WeakPolarHBondContact CG-O 3.31Å; P9-Y111 HydrophobicContact CB-CD2 4.19Å; P9-Y111 HydrophobicContact CB-CE2 3.88Å; P9-Y111 HydrophobicContact CG-CD2 4.3Å; P9-Y111 HydrophobicContact CG-CE2 4.24Å; P9-Y111 HydrophobicContact CG-CG 4.5Å; P9-Y111 VanDerWaalsContact O-CE2 3.23Å; P9-Y111 WeakPolarHBondContact O-CE2 3.38Å; P9-Y111 VanDerWaalsContact O-CZ 3.28Å; P9-Y111 PolarHBondContact O-OH 2.84Å
10D94.8Very high88.5Confident117 Ų11766.6 Ų66.663%0.62637%0.372SS*.PPolyproline II helixtrans-63149.7177.1-168.323.5000110.4A8 L26A8-D10 PolarHBondContact O-N 2.97Å; D10-L26 WeakPolarHBondContact OD1-CB 3.39Å
11F97.2Very high89Confident5 Ų566.6 Ų66.62%0.02237%0.371CS..  trans-140.1147.3175.265-106.8000111.1S25 L26 L36 I69 L100 I107 Y111 I128F11-S25 CarbonylContact O-C 3.57Å; F11-S25 WeakPolarHBondContact O-CA 3.29Å; F11-S25 VanDerWaalsContact O-CB 3.27Å; F11-S25 WeakPolarHBondContact O-CB 3.28Å; F11-L26 HydrophobicContact CD1-CB 3.85Å; F11-L26 HydrophobicContact CD1-CD2 4.24Å; F11-L26 HydrophobicContact CD1-CG 4.43Å; F11-L26 HydrophobicContact CD2-CB 4.32Å; F11-L26 HydrophobicContact CE1-CB 3.68Å; F11-L26 HydrophobicContact CE1-CD1 3.7Å; F11-L26 HydrophobicContact CE1-CD2 4.14Å; F11-L26 HydrophobicContact CE1-CG 4.03Å; F11-L26 HydrophobicContact CE2-CB 4.14Å; F11-L26 HydrophobicContact CG-CB 4.16Å; F11-L26 HydrophobicContact CZ-CB 3.81Å; F11-L26 HydrophobicContact CZ-CD1 3.93Å; F11-L26 HydrophobicContact CZ-CG 4.4Å; F11-L26 PolarHBondContact O-N 3.26Å; F11-L36 HydrophobicContact CD1-CD2 4.44Å; F11-L36 HydrophobicContact CE1-CD2 4.18Å; F11-I69 HydrophobicContact CE2-CD1 4.45Å; F11-I69 HydrophobicContact CZ-CD1 4.08Å; F11-L100 HydrophobicContact CD2-CD2 3.83Å; F11-L100 HydrophobicContact CE2-CD2 3.97Å; F11-I107 HydrophobicContact CB-CD1 3.95Å; F11-I107 HydrophobicContact CB-CG1 3.91Å; F11-I107 HydrophobicContact CB-CG2 3.97Å; F11-I107 HydrophobicContact CG-CG2 4.48Å; F11-Y111 HydrophobicContact CD1-CE2 4.08Å; F11-I128 HydrophobicContact CE1-CD1 4.38Å
12E97.6Very high90.8Very high146 Ų14664.2 Ų64.268%0.68235%0.353SS*.EExtended strand (participates in β ladder)trans-139.7139.5168.7-177.8-178.5173.400108I24E12-I24 WeakPolarHBondContact CA-O 3.44Å
13G97.8Very high92.1Very high16 Ų1667.2 Ų67.217%0.16537%0.374CS..EExtended strand (participates in β ladder)trans-172.7177.8175.700000112.4P23 I24G13-P23 WeakPolarHBondContact O-CA 2.92Å; G13-I24 PolarHBondContact N-O 2.76Å; G13-I24 PolarHBondContact O-N 3.25Å
14T98.6Very high93.5Very high58 Ų5862.8 Ų62.836%0.35635%0.351SS..EExtended strand (participates in β ladder)trans-94.4128.8175.3-52.10000109.4L21 V76 S101T14-L21 HydrophobicContact CG2-CB 4Å; T14-V76 HydrophobicContact CG2-CG1 4.44Å; T14-V76 HydrophobicContact CG2-CG2 3.97Å; T14-S101 PolarHBondContact O-N 2.8Å
15A98.6Very high94.6Very high0 Ų060.1 Ų60.10%033%0.334CS..EExtended strand (participates in β ladder)trans-114.6151.6175.500000112I17 L21 R22 I24 P98 L99 L100A15-I17 HydrophobicContact CB-CG1 4.37Å; A15-L21 WeakPolarHBondContact O-CA 3.21Å; A15-R22 PolarHBondContact N-O 2.99Å; A15-R22 PolarHBondContact O-N 2.81Å; A15-I24 HydrophobicContact CB-CD1 3.67Å; A15-I24 HydrophobicContact CB-CG1 3.96Å; A15-I24 HydrophobicContact CB-CG2 4.46Å; A15-P98 HydrophobicContact CB-CB 4.01Å; A15-L99 CarbonylContact C-O 3.51Å; A15-L99 WeakPolarHBondContact CA-O 3.49Å; A15-L99 WeakPolarHBondContact CB-O 3.48Å; A15-L100 HydrophobicContact CB-CB 4.3Å; A15-L100 HydrophobicContact CB-CD1 4.26Å
16V98.5Very high95.7Very high3 Ų355.8 Ų55.82%0.01831%0.311CS..EExtended strand (participates in β ladder)trans-81.4121163.8-177.30000108.2E20 L21 V76 H79 L80 T83 P98 L99V16-E20 WeakPolarHBondContact CA-O 3.4Å; V16-L21 HydrophobicContact CG2-CD2 3.79Å; V16-V76 HydrophobicContact CG2-CG2 3.78Å; V16-H79 HydrophobicContact CB-CB 4.49Å; V16-H79 HydrophobicContact CG2-CB 3.59Å; V16-L80 HydrophobicContact CG1-CD1 4.01Å; V16-L80 HydrophobicContact CG2-CB 3.96Å; V16-T83 HydrophobicContact CG1-CG2 4.4Å; V16-P98 WeakPolarHBondContact O-CA 3.35Å; V16-L99 HydrophobicContact CB-CB 4.25Å; V16-L99 PolarHBondContact N-O 2.83Å; V16-L99 PolarHBondContact O-N 2.91Å
17I97.6Very high96.2Very high56 Ų5654.5 Ų54.529%0.28731%0.313SS..EExtended strand (participates in β ladder)trans-124.9106.8175-56.3-176.5000107.6A15 T19 E20 R22 I24 P98A15-I17 HydrophobicContact CB-CG1 4.37Å; I17-T19 PolarHBondContact O-N 2.92Å; I17-T19 VanDerWaalsContact O-N 3.17Å; I17-E20 PolarHBondContact N-O 3.15Å; I17-E20 PolarHBondContact O-N 2.83Å; I17-E20 VanDerWaalsContact O-N 3.13Å; I17-R22 HydrophobicContact CD1-CB 4.15Å; I17-I24 HydrophobicContact CD1-CG2 3.94Å; I17-P98 HydrophobicContact CD1-CB 4.28Å; I17-P98 HydrophobicContact CD1-CG 4.15Å; I17-P98 HydrophobicContact CG1-CB 3.94Å; I17-P98 HydrophobicContact CG1-CG 4.12Å
18G93.8Very high96.4Very high39 Ų3955.6 Ų55.640%0.40231%0.31SS..THydrogen-bonded Turntrans62.6-113.6-168.300000110.7
19T92.7Very high96.5Very high122 Ų12256.3 Ų56.375%0.74831%0.312SS*.THydrogen-bonded Turntrans-106.11.2178.154.70000113.5I17I17-T19 PolarHBondContact O-N 2.92Å; I17-T19 VanDerWaalsContact O-N 3.17Å
20E96.8Very high96.3Very high95 Ų9561.9 Ų61.944%0.44434%0.335SS..EExtended strand (participates in β ladder)trans-107.6152-173.9-66.2-177.5-171.800112.2V16 I17 R22V16-E20 WeakPolarHBondContact CA-O 3.4Å; I17-E20 PolarHBondContact N-O 3.15Å; I17-E20 PolarHBondContact O-N 2.83Å; I17-E20 VanDerWaalsContact O-N 3.13Å; E20-R22 HydrophobicContact CB-CG 4.34Å; E20-R22 IonicContact OE1-NH2 2.71Å; E20-R22 IonicContact OE2-CZ 3.65Å; E20-R22 IonicContact OE2-NE 3.79Å; E20-R22 PolarHBondContact OE2-NE 3.38Å; E20-R22 IonicContact OE2-NH2 3.77Å; E20-R22 PolarHBondContact OE2-NH2 3Å
21L98.2Very high96.2Very high67 Ų6759 Ų5935%0.35133%0.333SS..EExtended strand (participates in β ladder)trans-95.6122169.1-55.3-171000108.5T14 A15 V16 V76 Y77 L80T14-L21 HydrophobicContact CG2-CB 4Å; A15-L21 WeakPolarHBondContact O-CA 3.21Å; V16-L21 HydrophobicContact CG2-CD2 3.79Å; L21-V76 HydrophobicContact CD1-CG1 4.19Å; L21-V76 HydrophobicContact CD2-CG2 3.68Å; L21-Y77 HydrophobicContact CD1-CD1 4.38Å; L21-Y77 HydrophobicContact CD1-CE1 4.03Å; L21-L80 HydrophobicContact CD2-CB 4.37Å; L21-L80 HydrophobicContact CD2-CD2 4.12Å
22R98.1Very high96Very high117 Ų11763.8 Ų63.844%0.44235%0.354SS..EExtended strand (participates in β ladder)trans-132.7137.3-178.6-65-173179.7-1751.7111.1A15 I17 E20A15-R22 PolarHBondContact N-O 2.99Å; A15-R22 PolarHBondContact O-N 2.81Å; I17-R22 HydrophobicContact CD1-CB 4.15Å; E20-R22 HydrophobicContact CB-CG 4.34Å; E20-R22 IonicContact OE1-NH2 2.71Å; E20-R22 IonicContact OE2-CZ 3.65Å; E20-R22 IonicContact OE2-NE 3.79Å; E20-R22 PolarHBondContact OE2-NE 3.38Å; E20-R22 IonicContact OE2-NH2 3.77Å; E20-R22 PolarHBondContact OE2-NH2 3Å
23P98Very high95.9Very high87 Ų8760.9 Ų60.957%0.56534%0.337SS*.EExtended strand (participates in β ladder)trans-69.1133.2169.229.9-32.8000109.5G13G13-P23 WeakPolarHBondContact O-CA 2.92Å
24I98.1Very high95.8Very high6 Ų660.2 Ų60.23%0.03133%0.33CS..EExtended strand (participates in β ladder)trans-129153.3171.965.7171.1000110.3E12 G13 A15 I17 I69 P98 L100E12-I24 WeakPolarHBondContact CA-O 3.44Å; G13-I24 PolarHBondContact N-O 2.76Å; G13-I24 PolarHBondContact O-N 3.25Å; A15-I24 HydrophobicContact CB-CD1 3.67Å; A15-I24 HydrophobicContact CB-CG1 3.96Å; A15-I24 HydrophobicContact CB-CG2 4.46Å; I17-I24 HydrophobicContact CD1-CG2 3.94Å; I24-I69 HydrophobicContact CD1-CD1 4.27Å; I24-I69 HydrophobicContact CD1-CG2 4.2Å; I24-P98 HydrophobicContact CD1-CB 4.24Å; I24-L100 HydrophobicContact CD1-CB 4.35Å; I24-L100 HydrophobicContact CD1-CD1 4.05Å; I24-L100 HydrophobicContact CD1-CD2 4.36Å; I24-L100 HydrophobicContact CD1-CG 4.5Å; I24-L100 HydrophobicContact CG1-CD1 3.83Å
25S97.5Very high95.7Very high17 Ų1757.6 Ų57.612%0.11931%0.314CS..EExtended strand (participates in β ladder)trans-141.5158.1171.4650000111.1F11 S27 Q28 F29F11-S25 CarbonylContact O-C 3.57Å; F11-S25 WeakPolarHBondContact O-CA 3.29Å; F11-S25 VanDerWaalsContact O-CB 3.27Å; F11-S25 WeakPolarHBondContact O-CB 3.28Å; S25-S27 PolarHBondContact O-N 2.79Å; S25-S27 PolarHBondContact OG-OG 2.9Å; S25-Q28 WeakPolarHBondContact O-CB 3.09Å; S25-Q28 PolarHBondContact O-N 3.37Å; S25-Q28 VanDerWaalsContact O-N 3.12Å; S25-F29 WeakPolarHBondContact O-CD2 3.15Å; S25-F29 WeakPolarHBondContact O-CE2 3.24Å
26L96Very high95.5Very high2 Ų257.6 Ų57.61%0.0131%0.314CS..G310 helixtrans-58.1-38.2180-178.553.9000111.7A8 D10 F11 Q28 F29 V34 I128 I132A8-L26 HydrophobicContact CB-CD2 4.06Å; D10-L26 WeakPolarHBondContact OD1-CB 3.39Å; F11-L26 HydrophobicContact CD1-CB 3.85Å; F11-L26 HydrophobicContact CD1-CD2 4.24Å; F11-L26 HydrophobicContact CD1-CG 4.43Å; F11-L26 HydrophobicContact CD2-CB 4.32Å; F11-L26 HydrophobicContact CE1-CB 3.68Å; F11-L26 HydrophobicContact CE1-CD1 3.7Å; F11-L26 HydrophobicContact CE1-CD2 4.14Å; F11-L26 HydrophobicContact CE1-CG 4.03Å; F11-L26 HydrophobicContact CE2-CB 4.14Å; F11-L26 HydrophobicContact CG-CB 4.16Å; F11-L26 HydrophobicContact CZ-CB 3.81Å; F11-L26 HydrophobicContact CZ-CD1 3.93Å; F11-L26 HydrophobicContact CZ-CG 4.4Å; F11-L26 PolarHBondContact O-N 3.26Å; L26-Q28 PolarHBondContact O-N 3.33Å; L26-Q28 VanDerWaalsContact O-N 3.12Å; L26-F29 PolarHBondContact O-N 2.83Å; L26-V34 HydrophobicContact CD1-CG2 4.17Å; L26-I128 HydrophobicContact CD1-CD1 3.8Å; L26-I128 HydrophobicContact CD1-CG2 4.41Å; L26-I128 HydrophobicContact CD2-CD1 4.18Å; L26-I132 HydrophobicContact CD1-CD1 4.35Å; L26-I132 HydrophobicContact CD2-CG2 3.81Å; L26-I132 HydrophobicContact CG-CD1 4.29Å; L26-I132 HydrophobicContact CG-CG2 4.39Å
27S94Very high95.3Very high70 Ų7057.5 Ų57.549%0.4931%0.313SS..G310 helixtrans-55.7-28.5177.667.60000114.6S25 F29 Q30S25-S27 PolarHBondContact O-N 2.79Å; S25-S27 PolarHBondContact OG-OG 2.9Å; S27-F29 PolarHBondContact O-N 2.86Å; S27-Q30 WeakPolarHBondContact O-CB 3.47Å; S27-Q30 PolarHBondContact O-N 3.32Å
28Q94.9Very high95.2Very high107 Ų10754.8 Ų54.850%0.530%0.299SS..G310 helixtrans-67-17.5177-65.3174.7-23.100113S25 L26S25-Q28 WeakPolarHBondContact O-CB 3.09Å; S25-Q28 PolarHBondContact O-N 3.37Å; S25-Q28 VanDerWaalsContact O-N 3.12Å; L26-Q28 PolarHBondContact O-N 3.33Å; L26-Q28 VanDerWaalsContact O-N 3.12Å
29F93.4Very high95.1Very high22 Ų2253 Ų5310%0.09628%0.28CS..G310 helixtrans-106.811.3-178.3-53.2-71.6000112.9S25 L26 S27 G31 K32 V34 Q67 I69S25-F29 WeakPolarHBondContact O-CD2 3.15Å; S25-F29 WeakPolarHBondContact O-CE2 3.24Å; L26-F29 PolarHBondContact O-N 2.83Å; S27-F29 PolarHBondContact O-N 2.86Å; F29-G31 PolarHBondContact O-N 3.26Å; F29-K32 WeakPolarHBondContact O-CB 3.46Å; F29-K32 PolarHBondContact O-N 3.15Å; F29-V34 HydrophobicContact CB-CG2 3.41Å; F29-V34 VanDerWaalsContact CB-CG2 3.41Å; F29-V34 HydrophobicContact CD2-CG2 4.31Å; F29-V34 HydrophobicContact CG-CG2 3.93Å; F29-Q67 HydrophobicContact CD1-CB 4.02Å; F29-Q67 HydrophobicContact CD1-CG 3.85Å; F29-Q67 HydrophobicContact CE1-CB 4.28Å; F29-Q67 HydrophobicContact CE1-CG 3.61Å; F29-Q67 HydrophobicContact CZ-CG 4.2Å; F29-I69 HydrophobicContact CD2-CD1 4.03Å; F29-I69 HydrophobicContact CE2-CD1 3.53Å; F29-I69 HydrophobicContact CZ-CD1 3.9Å
30Q89.7Confident95.2Very high148 Ų14847.5 Ų47.569%0.69225%0.247SC*.THydrogen-bonded Turntrans-54.7135.3175.1-170.8176.11.400111.2S27 K32S27-Q30 WeakPolarHBondContact O-CB 3.47Å; S27-Q30 PolarHBondContact O-N 3.32Å; Q30-K32 VanDerWaalsContact C-N 3.31Å
31G92.8Very high95Very high55 Ų5546.2 Ų46.257%0.56724%0.242SC*.THydrogen-bonded Turntrans815.8-174.800000114.7F29 E130F29-G31 PolarHBondContact O-N 3.26Å; G31-E130 PolarHBondContact N-O 2.85Å
32K93.7Very high94.9Very high107 Ų10743.5 Ų43.547%0.46523%0.228SC..SBendtrans-125157.2172.2-61.6179.3-177.4175.60109.7F29 Q30 G65F29-K32 WeakPolarHBondContact O-CB 3.46Å; F29-K32 PolarHBondContact O-N 3.15Å; Q30-K32 VanDerWaalsContact C-N 3.31Å; K32-G65 WeakPolarHBondContact CB-O 3.32Å
33Y95.6Very high94.7Very high85 Ų8543 Ų4333%0.33323%0.23SC..EExtended strand (participates in β ladder)trans-71.3145.3164.3-67.7-87.4000109.7G65 C66 Q67 L127 I128 D129 E130Y33-G65 PolarHBondContact N-O 3.17Å; Y33-C66 CarbonylContact O-C 3.55Å; Y33-C66 WeakPolarHBondContact O-CA 3.39Å; Y33-Q67 PolarHBondContact O-N 2.93Å; Y33-L127 HydrophobicContact CD1-CD1 4.08Å; Y33-L127 HydrophobicContact CD1-CD2 4.13Å; Y33-L127 HydrophobicContact CD1-CG 4.21Å; Y33-I128 CarbonylContact C-O 3.54Å; Y33-I128 VanDerWaalsContact CA-O 3.29Å; Y33-I128 WeakPolarHBondContact CA-O 3.09Å; Y33-D129 HydrophobicContact CD1-CB 4.22Å; Y33-D129 HydrophobicContact CE1-CB 3.88Å; Y33-E130 VanDerWaalsContact CE1-OE2 3.26Å; Y33-E130 WeakPolarHBondContact CE1-OE2 3.33Å; Y33-E130 PolarHBondContact OH-OE1 3.3Å; Y33-E130 PolarHBondContact OH-OE2 3.46Å
34V96.1Very high94.1Very high1 Ų141 Ų411%0.00622%0.216CC..EExtended strand (participates in β ladder)trans-124122.9169.5-178.30000109.2L26 F29 Q67 I69 L127 I128L26-V34 HydrophobicContact CD1-CG2 4.17Å; F29-V34 HydrophobicContact CB-CG2 3.41Å; F29-V34 VanDerWaalsContact CB-CG2 3.41Å; F29-V34 HydrophobicContact CD2-CG2 4.31Å; F29-V34 HydrophobicContact CG-CG2 3.93Å; V34-Q67 CarbonylContact C-O 3.16Å; V34-Q67 VanDerWaalsContact CA-O 3.3Å; V34-Q67 WeakPolarHBondContact CA-O 3.39Å; V34-I69 HydrophobicContact CG1-CD1 3.76Å; V34-I69 HydrophobicContact CG1-CG1 4.22Å; V34-L127 CarbonylContact O-C 3.49Å; V34-L127 WeakPolarHBondContact O-CA 3.23Å; V34-I128 HydrophobicContact CB-CB 4.17Å; V34-I128 HydrophobicContact CB-CD1 4.41Å; V34-I128 PolarHBondContact N-O 2.83Å; V34-I128 PolarHBondContact O-N 3.13Å
35L94.7Very high92.6Very high4 Ų450.6 Ų50.62%0.02126%0.257CS..EExtended strand (participates in β ladder)trans-97.5105169.7-168.975.5000108.7V37 F54 F61 Q67 V68 I69 V125 L126 L127 V152L35-V37 HydrophobicContact CD2-CG2 4.36Å; L35-V37 HydrophobicContact CG-CG2 4.32Å; L35-F54 HydrophobicContact CD2-CD1 4.02Å; L35-F54 HydrophobicContact CD2-CE1 3.52Å; L35-F54 HydrophobicContact CD2-CZ 4.3Å; L35-F61 HydrophobicContact CD2-CE1 3.96Å; L35-F61 HydrophobicContact CD2-CZ 4.18Å; L35-Q67 PolarHBondContact N-O 2.71Å; L35-V68 HydrophobicContact CB-CG2 4.19Å; L35-V68 HydrophobicContact CD2-CG1 4.3Å; L35-V68 HydrophobicContact CD2-CG2 4.11Å; L35-V68 CarbonylContact O-C 3.53Å; L35-V68 WeakPolarHBondContact O-CA 3.44Å; L35-I69 PolarHBondContact O-N 3.26Å; L35-V125 HydrophobicContact CD1-CG1 3.51Å; L35-V125 HydrophobicContact CD2-CG1 4.32Å; L35-V125 HydrophobicContact CG-CG1 3.9Å; L35-L126 CarbonylContact C-O 3.49Å; L35-L126 WeakPolarHBondContact CA-O 3.19Å; L35-L127 HydrophobicContact CD1-CB 4.47Å; L35-L127 HydrophobicContact CD1-CD1 4.21Å; L35-V152 HydrophobicContact CD1-CG1 3.95Å; L35-V152 HydrophobicContact CD2-CG1 3.83Å
36L95.3Very high90.8Very high0 Ų051.3 Ų51.30%026%0.261CS..EExtended strand (participates in β ladder)trans-94.6115.7-179.9-171.759.9000109.8F11 F38 I69 C71 Y111 V125 L126F11-L36 HydrophobicContact CD1-CD2 4.44Å; F11-L36 HydrophobicContact CE1-CD2 4.18Å; L36-F38 HydrophobicContact CD2-CD2 4.48Å; L36-F38 HydrophobicContact CD2-CE2 3.45Å; L36-F38 VanDerWaalsContact CD2-CE2 3.45Å; L36-F38 HydrophobicContact CD2-CZ 3.55Å; L36-F38 HydrophobicContact CG-CD2 4.22Å; L36-F38 HydrophobicContact CG-CE2 3.64Å; L36-F38 HydrophobicContact CG-CZ 3.98Å; L36-I69 WeakPolarHBondContact CA-O 3.39Å; L36-I69 HydrophobicContact CD1-CB 4.07Å; L36-I69 HydrophobicContact CD1-CG2 4.01Å; L36-C71 HydrophobicContact CD1-CB 4.11Å; L36-Y111 HydrophobicContact CD2-CD1 4.32Å; L36-Y111 HydrophobicContact CD2-CD2 4.49Å; L36-Y111 HydrophobicContact CD2-CE1 3.95Å; L36-Y111 HydrophobicContact CD2-CE2 4.17Å; L36-V125 WeakPolarHBondContact O-CA 3.4Å; L36-L126 PolarHBondContact N-O 2.83Å; L36-L126 PolarHBondContact O-N 3.49Å
37V94.5Very high89.4Confident0 Ų051.2 Ų51.20%026%0.261CS..EExtended strand (participates in β ladder)trans-109.4104.6-175.3-177.90000109.2L35 L51 F54 V68 I69 A70 C71 V125 Y147L35-V37 HydrophobicContact CD2-CG2 4.36Å; L35-V37 HydrophobicContact CG-CG2 4.32Å; V37-L51 HydrophobicContact CG1-CD2 4.19Å; V37-F54 HydrophobicContact CG1-CD2 4.2Å; V37-F54 HydrophobicContact CG1-CE2 3.96Å; V37-F54 HydrophobicContact CG2-CD2 4.13Å; V37-F54 HydrophobicContact CG2-CE1 4.39Å; V37-F54 HydrophobicContact CG2-CE2 3.93Å; V37-F54 HydrophobicContact CG2-CG 4.44Å; V37-F54 HydrophobicContact CG2-CZ 4.07Å; V37-V68 HydrophobicContact CG2-CG1 4.08Å; V37-I69 PolarHBondContact N-O 3.1Å; V37-A70 CarbonylContact O-C 3.54Å; V37-A70 VanDerWaalsContact O-CA 3.27Å; V37-A70 WeakPolarHBondContact O-CA 3.39Å; V37-C71 PolarHBondContact O-N 2.6Å; V37-V125 HydrophobicContact CG1-CG2 4.23Å; V37-V125 HydrophobicContact CG2-CG1 4.43Å; V37-V125 HydrophobicContact CG2-CG2 4.3Å; V37-Y147 HydrophobicContact CG1-CE2 4.38Å
38F94.7Very high88.6Confident0 Ų048.8 Ų48.80%024%0.243CC..EExtended strand (participates in β ladder)trans-85.2136.9172.6-69.2-83.7000111.2L36 C71 I107 Y111 V113 A121 F122 F124 L126 Y147L36-F38 HydrophobicContact CD2-CD2 4.48Å; L36-F38 HydrophobicContact CD2-CE2 3.45Å; L36-F38 VanDerWaalsContact CD2-CE2 3.45Å; L36-F38 HydrophobicContact CD2-CZ 3.55Å; L36-F38 HydrophobicContact CG-CD2 4.22Å; L36-F38 HydrophobicContact CG-CE2 3.64Å; L36-F38 HydrophobicContact CG-CZ 3.98Å; F38-C71 VanDerWaalsContact CA-O 3.32Å; F38-C71 WeakPolarHBondContact CA-O 3.3Å; F38-C71 HydrophobicContact CD1-CB 3.91Å; F38-C71 HydrophobicContact CE1-CB 3.89Å; F38-I107 HydrophobicContact CE1-CG2 4.11Å; F38-I107 HydrophobicContact CZ-CG2 3.95Å; F38-Y111 HydrophobicContact CE2-CD1 4.34Å; F38-Y111 HydrophobicContact CE2-CG 4.11Å; F38-Y111 HydrophobicContact CZ-CD2 4.21Å; F38-Y111 HydrophobicContact CZ-CG 4.02Å; F38-V113 HydrophobicContact CB-CG2 4.39Å; F38-V113 HydrophobicContact CD1-CG2 3.78Å; F38-V113 HydrophobicContact CD2-CG1 4.43Å; F38-V113 HydrophobicContact CD2-CG2 3.87Å; F38-V113 HydrophobicContact CE1-CG2 3.9Å; F38-V113 HydrophobicContact CE2-CG2 3.97Å; F38-V113 HydrophobicContact CG-CG2 3.75Å; F38-V113 HydrophobicContact CZ-CG2 3.98Å; F38-A121 HydrophobicContact CB-CB 4.18Å; F38-A121 HydrophobicContact CD1-CB 4.11Å; F38-F122 WeakPolarHBondContact CB-O 3.38Å; F38-F124 HydrophobicContact CB-CB 4.25Å; F38-F124 HydrophobicContact CD2-CB 4.27Å; F38-F124 PolarHBondContact N-O 2.74Å; F38-F124 PolarHBondContact O-N 2.9Å; F38-L126 HydrophobicContact CD2-CD1 3.62Å; F38-L126 HydrophobicContact CE2-CD1 3.64Å; F38-Y147 PolarHBondContact O-OH 3.3Å
39Y93.4Very high88.2Confident0 Ų048.3 Ų48.30%025%0.248CC..  trans-136.8154173.564.8-80.3000110.4D42 C47 L51 A70 C71 S72 H79 W82Y39-D42 VanDerWaalsContact CE2-OD1 3.31Å; Y39-D42 WeakPolarHBondContact CE2-OD1 3.45Å; Y39-D42 PolarHBondContact OH-OD1 3.03Å; Y39-D42 VanDerWaalsContact OH-OD1 3.14Å; Y39-C47 HydrophobicContact CD2-CB 4.42Å; Y39-L51 HydrophobicContact CD1-CD1 3.91Å; Y39-L51 HydrophobicContact CD1-CD2 3.91Å; Y39-L51 HydrophobicContact CD1-CG 4.46Å; Y39-L51 HydrophobicContact CD2-CD1 4.02Å; Y39-L51 HydrophobicContact CE1-CD1 3.88Å; Y39-L51 HydrophobicContact CE1-CD2 4.27Å; Y39-L51 HydrophobicContact CE2-CD1 3.97Å; Y39-L51 HydrophobicContact CG-CD1 3.98Å; Y39-L51 HydrophobicContact CG-CD2 4.43Å; Y39-A70 HydrophobicContact CD1-CB 4.32Å; Y39-A70 HydrophobicContact CE1-CB 3.91Å; Y39-C71 VanDerWaalsContact CD1-O 3.32Å; Y39-C71 WeakPolarHBondContact CD1-O 3.29Å; Y39-C71 PolarHBondContact N-O 2.82Å; Y39-C71 VanDerWaalsContact N-O 3.12Å; Y39-S72 WeakPolarHBondContact O-CB 3.34Å; Y39-H79 PolarHBondContact OH-CE1 2.89Å; Y39-H79 PolarHBondContact OH-ND1 2.87Å; Y39-W82 HydrophobicContact CD2-CZ3 4.4Å; Y39-W82 HydrophobicContact CE2-CH2 4.37Å; Y39-W82 AromaticContact CE2-CZ3 3.65Å; Y39-W82 HydrophobicContact CE2-CZ3 3.65Å
40P93Very high87.8Confident7 Ų747.6 Ų47.65%0.04525%0.245CC..SBendtrans-70.2-57-168.6-21.333.7000114H120 A121 R123 T143P40-H120 HydrophobicContact CB-CB 4.37Å; P40-H120 WeakPolarHBondContact O-CB 3.36Å; P40-A121 WeakPolarHBondContact CA-O 3.33Å; P40-A121 WeakPolarHBondContact CB-O 3.42Å; P40-A121 WeakPolarHBondContact CG-O 3.49Å; P40-R123 HydrophobicContact CG-CG 3.98Å; P40-T143 HydrophobicContact CG-CG2 4.1Å
41L94.1Very high87.9Confident68 Ų6840.5 Ų40.536%0.35621%0.212SC..  trans-148.9141.4-167.6-67.5171.2000111.8T44 D74 H120L41-T44 HydrophobicContact CB-CG2 3.62Å; L41-T44 HydrophobicContact CD1-CG2 4.49Å; L41-T44 PolarHBondContact O-OG1 3.26Å; L41-D74 WeakPolarHBondContact CA-OD2 3.4Å; L41-H120 HydrophobicContact CD2-CB 4.06Å; L41-H120 HydrophobicContact CG-CB 4.18Å
42D95.4Very high87.9Confident11 Ų1139 Ų396%0.05919%0.19CC..THydrogen-bonded Turntrans-61.3155.7165.4-74.2-2.8000111.4Y39 T44 D74 A78 H79 W82Y39-D42 VanDerWaalsContact CE2-OD1 3.31Å; Y39-D42 WeakPolarHBondContact CE2-OD1 3.45Å; Y39-D42 PolarHBondContact OH-OD1 3.03Å; Y39-D42 VanDerWaalsContact OH-OD1 3.14Å; D42-T44 PolarHBondContact O-N 2.94Å; D42-D74 HydrophobicContact CB-CB 4.46Å; D42-D74 PolarHBondContact N-OD2 3.47Å; D42-A78 WeakPolarHBondContact OD2-CB 3.31Å; D42-H79 VanDerWaalsContact CG-ND1 3.32Å; D42-H79 IonicContact OD1-CE1 3.07Å; D42-H79 PolarHBondContact OD1-CE1 2.89Å; D42-H79 IonicContact OD1-ND1 2.78Å; D42-H79 PolarHBondContact OD1-ND1 2.97Å; D42-H79 VanDerWaalsContact OD1-ND1 3.08Å; D42-H79 WeakPolarHBondContact OD2-CA 3.32Å; D42-H79 IonicContact OD2-CE1 2.84Å; D42-H79 IonicContact OD2-CG 2.71Å; D42-H79 PolarHBondContact OD2-N 3.1Å; D42-H79 IonicContact OD2-ND1 3.14Å; D42-H79 PolarHBondContact OD2-ND1 3.41Å; D42-W82 HydrophobicContact CB-CD2 4.25Å; D42-W82 HydrophobicContact CB-CE3 3.9Å; D42-W82 HydrophobicContact CB-CZ3 4.33Å; D42-W82 WeakPolarHBondContact OD1-CZ3 3.47Å
43F92.9Very high87.8Confident107 Ų10735.2 Ų35.247%0.46918%0.179SC..THydrogen-bonded Turntrans57.530.2175.4-52.4-80.5000115.3A78 A81 W82 L85F43-A78 HydrophobicContact CE2-CB 4.41Å; F43-A81 HydrophobicContact CZ-CB 4.15Å; F43-W82 AromaticContact CD1-CD1 3.46Å; F43-W82 VanDerWaalsContact CD1-CD1 3.46Å; F43-W82 HydrophobicContact CD1-CG 4.08Å; F43-W82 AromaticContact CD1-NE1 3.98Å; F43-W82 HydrophobicContact CE1-CB 3.83Å; F43-W82 AromaticContact CE1-CD1 3.42Å; F43-W82 VanDerWaalsContact CE1-CD1 3.42Å; F43-W82 AromaticContact CE1-CG 3.83Å; F43-W82 HydrophobicContact CE1-CG 3.83Å; F43-W82 HydrophobicContact CE2-CB 4.08Å; F43-W82 HydrophobicContact CE2-CG 4.4Å; F43-W82 HydrophobicContact CG-CG 4.48Å; F43-W82 HydrophobicContact CZ-CB 3.57Å; F43-W82 HydrophobicContact CZ-CG 4Å; F43-L85 HydrophobicContact CD1-CD2 4.46Å; F43-L85 HydrophobicContact CE1-CD2 4.31Å
44T85.3Confident87.8Confident44 Ų4431.2 Ų31.227%0.2716%0.163SC..  trans-103.7160.4174.161.50000112.6L41 D42 V46 C47 P48L41-T44 HydrophobicContact CB-CG2 3.62Å; L41-T44 HydrophobicContact CD1-CG2 4.49Å; L41-T44 PolarHBondContact O-OG1 3.26Å; D42-T44 PolarHBondContact O-N 2.94Å; T44-V46 PolarHBondContact O-N 2.79Å; T44-C47 PolarHBondContact OG1-SG 2.94Å; T44-P48 WeakPolarHBondContact O-CD 3.43Å
45F68.3Low87.8Confident207 Ų20731.1 Ų31.191%0.90816%0.163SC*.SBendtrans-74.3-21.9-173.3-61.6-73.8000115
46V59.6Low87.8Confident33 Ų3336.7 Ų36.720%0.219%0.189CC..SBendtrans-103.7-24.3-169.2-174.30000111.9T44 C146T44-V46 PolarHBondContact O-N 2.79Å; V46-C146 WeakPolarHBondContact CG1-SG 3.43Å
47C64.9Low87.8Confident0 Ų040.4 Ų40.40%020%0.203CC..Hα-helixtrans-74.4-36.8-177.7-66.10000117.5Y39 T44 T49 E50 L51 W82 R123Y39-C47 HydrophobicContact CD2-CB 4.42Å; T44-C47 PolarHBondContact OG1-SG 2.94Å; C47-T49 PolarHBondContact O-N 2.75Å; C47-E50 PolarHBondContact O-N 3.4Å; C47-L51 PolarHBondContact O-N 3.18Å; C47-W82 HydrophobicContact CB-CH2 3.85Å; C47-R123 PolarHBondContact SG-NH1 3.03Å; C47-R123 PolarHBondContact SG-NH2 2.94Å
48P79.3Confident87.9Confident18 Ų1840.6 Ų40.612%0.11720%0.204CC..Hα-helixtrans-68.5-35.6-165.123.3-32000112.3T44 E50 L51 I52 W82 L92T44-P48 WeakPolarHBondContact O-CD 3.43Å; P48-E50 VanDerWaalsContact C-N 3.32Å; P48-E50 PolarHBondContact O-N 3.42Å; P48-L51 PolarHBondContact O-N 3.28Å; P48-I52 HydrophobicContact CB-CD1 4.16Å; P48-I52 WeakPolarHBondContact O-CB 3.21Å; P48-I52 VanDerWaalsContact O-CD1 3.29Å; P48-I52 WeakPolarHBondContact O-CD1 3.36Å; P48-I52 WeakPolarHBondContact O-CG1 3.39Å; P48-I52 PolarHBondContact O-N 2.97Å; P48-W82 HydrophobicContact CB-CZ2 4.03Å; P48-L92 HydrophobicContact CB-CD2 3.97Å
49T84.8Confident88Confident98 Ų9843.9 Ų43.960%0.60123%0.232SC*.Hα-helixtrans-59.5-41.9-177.4-54.50000112.5C47 A53C47-T49 PolarHBondContact O-N 2.75Å; T49-A53 WeakPolarHBondContact O-CB 3.39Å; T49-A53 PolarHBondContact O-N 3.06Å
50E84.9Confident88.1Confident6 Ų646.7 Ų46.73%0.02825%0.245CC..Hα-helixtrans-69.1-50.4-179.6-61.5172.8148.600112C47 P48 I52 A53 F54 R123 C146 Y147C47-E50 PolarHBondContact O-N 3.4Å; P48-E50 VanDerWaalsContact C-N 3.32Å; P48-E50 PolarHBondContact O-N 3.42Å; E50-I52 VanDerWaalsContact C-N 3.28Å; E50-I52 PolarHBondContact O-N 3.13Å; E50-A53 WeakPolarHBondContact O-CB 3.27Å; E50-A53 PolarHBondContact O-N 2.9Å; E50-A53 VanDerWaalsContact O-N 3.1Å; E50-F54 VanDerWaalsContact O-CD2 3.31Å; E50-F54 WeakPolarHBondContact O-CD2 3.48Å; E50-F54 PolarHBondContact O-N 3.12Å; E50-R123 IonicContact OE1-NH1 3.58Å; E50-R123 IonicContact OE2-CZ 3.19Å; E50-R123 IonicContact OE2-NH1 3.86Å; E50-R123 PolarHBondContact OE2-NH1 3.16Å; E50-C146 WeakPolarHBondContact OE1-CA 3.32Å; E50-Y147 HydrophobicContact CB-CD2 3.87Å; E50-Y147 HydrophobicContact CG-CD2 3.67Å; E50-Y147 HydrophobicContact CG-CG 4.3Å; E50-Y147 WeakPolarHBondContact OE1-CD2 3.29Å; E50-Y147 PolarHBondContact OE1-N 2.96Å; E50-Y147 VanDerWaalsContact OE2-CD2 3.28Å; E50-Y147 WeakPolarHBondContact OE2-CD2 3.49Å; E50-Y147 WeakPolarHBondContact OE2-CE2 3.26Å
51L92.2Very high88.2Confident0 Ų047.1 Ų47.10%025%0.246CC..Hα-helixtrans-61.9-41-179.6-66.1-179.8000110.6V37 Y39 C47 P48 A53 F54 S55 A70 W82 L92 M95V37-L51 HydrophobicContact CG1-CD2 4.19Å; Y39-L51 HydrophobicContact CD1-CD1 3.91Å; Y39-L51 HydrophobicContact CD1-CD2 3.91Å; Y39-L51 HydrophobicContact CD1-CG 4.46Å; Y39-L51 HydrophobicContact CD2-CD1 4.02Å; Y39-L51 HydrophobicContact CE1-CD1 3.88Å; Y39-L51 HydrophobicContact CE1-CD2 4.27Å; Y39-L51 HydrophobicContact CE2-CD1 3.97Å; Y39-L51 HydrophobicContact CG-CD1 3.98Å; Y39-L51 HydrophobicContact CG-CD2 4.43Å; C47-L51 PolarHBondContact O-N 3.18Å; P48-L51 PolarHBondContact O-N 3.28Å; L51-A53 VanDerWaalsContact C-N 3.34Å; L51-F54 PolarHBondContact O-N 3.05Å; L51-S55 VanDerWaalsContact O-CB 3.26Å; L51-S55 WeakPolarHBondContact O-CB 3.48Å; L51-S55 PolarHBondContact O-N 3.29Å; L51-A70 HydrophobicContact CD2-CB 3.63Å; L51-W82 HydrophobicContact CD1-CH2 3.95Å; L51-W82 HydrophobicContact CD1-CZ3 3.8Å; L51-L92 HydrophobicContact CB-CD2 4.13Å; L51-L92 HydrophobicContact CD1-CD2 4.3Å; L51-M95 HydrophobicContact CB-CE 4.01Å; L51-M95 WeakPolarHBondContact O-CE 3.4Å
52I93.3Very high88.3Confident23 Ų2348.8 Ų48.812%0.11825%0.252CS..Hα-helixtrans-60.8-43.7174.1-70.8164.7000110.5P48 E50 F54 S55 E56 R87 L92P48-I52 HydrophobicContact CB-CD1 4.16Å; P48-I52 WeakPolarHBondContact O-CB 3.21Å; P48-I52 VanDerWaalsContact O-CD1 3.29Å; P48-I52 WeakPolarHBondContact O-CD1 3.36Å; P48-I52 WeakPolarHBondContact O-CG1 3.39Å; P48-I52 PolarHBondContact O-N 2.97Å; E50-I52 VanDerWaalsContact C-N 3.28Å; E50-I52 PolarHBondContact O-N 3.13Å; I52-F54 PolarHBondContact O-N 3.01Å; I52-S55 WeakPolarHBondContact O-CB 3.33Å; I52-S55 PolarHBondContact O-N 3.21Å; I52-E56 HydrophobicContact CG2-CG 4.24Å; I52-E56 WeakPolarHBondContact CG2-OE1 3.46Å; I52-E56 WeakPolarHBondContact O-CB 3.22Å; I52-E56 WeakPolarHBondContact O-CG 3.49Å; I52-E56 PolarHBondContact O-N 2.99Å; I52-R87 HydrophobicContact CD1-CG 3.91Å; I52-L92 HydrophobicContact CG1-CD2 4.27Å
53A92.5Very high88.3Confident27 Ų2752.9 Ų52.922%0.22328%0.282CS..Hα-helixtrans-63-42.8178.600000112.5T49 E50 L51 S55 E56 R57 I149T49-A53 WeakPolarHBondContact O-CB 3.39Å; T49-A53 PolarHBondContact O-N 3.06Å; E50-A53 WeakPolarHBondContact O-CB 3.27Å; E50-A53 PolarHBondContact O-N 2.9Å; E50-A53 VanDerWaalsContact O-N 3.1Å; L51-A53 VanDerWaalsContact C-N 3.34Å; A53-S55 VanDerWaalsContact C-N 3.34Å; A53-E56 PolarHBondContact O-N 3.1Å; A53-R57 WeakPolarHBondContact O-CG 3.12Å; A53-R57 PolarHBondContact O-N 2.89Å; A53-I149 HydrophobicContact CB-CD1 4.14Å; A53-I149 HydrophobicContact CB-CG2 4.48Å; A53-I149 WeakPolarHBondContact O-CD1 3.43Å
54F94Very high88.3Confident1 Ų155.4 Ų55.40%0.00429%0.288CS..Hα-helixtrans-62.2-42172.9-79.7-64.3000112L35 V37 E50 L51 I52 R57 A58 F61 V68 I97 V125 Y147 I149 V152L35-F54 HydrophobicContact CD2-CD1 4.02Å; L35-F54 HydrophobicContact CD2-CE1 3.52Å; L35-F54 HydrophobicContact CD2-CZ 4.3Å; V37-F54 HydrophobicContact CG1-CD2 4.2Å; V37-F54 HydrophobicContact CG1-CE2 3.96Å; V37-F54 HydrophobicContact CG2-CD2 4.13Å; V37-F54 HydrophobicContact CG2-CE1 4.39Å; V37-F54 HydrophobicContact CG2-CE2 3.93Å; V37-F54 HydrophobicContact CG2-CG 4.44Å; V37-F54 HydrophobicContact CG2-CZ 4.07Å; E50-F54 VanDerWaalsContact O-CD2 3.31Å; E50-F54 WeakPolarHBondContact O-CD2 3.48Å; E50-F54 PolarHBondContact O-N 3.12Å; L51-F54 PolarHBondContact O-N 3.05Å; I52-F54 PolarHBondContact O-N 3.01Å; F54-R57 CarbonylContact O-C 3.18Å; F54-R57 PolarHBondContact O-N 3.28Å; F54-A58 PolarHBondContact O-N 3.12Å; F54-F61 AromaticContact CD1-CE2 4Å; F54-F61 HydrophobicContact CD1-CE2 4Å; F54-F61 HydrophobicContact CD1-CZ 4.06Å; F54-F61 HydrophobicContact CE1-CZ 4.13Å; F54-V68 HydrophobicContact CB-CG1 4.18Å; F54-V68 HydrophobicContact CD1-CG1 4.19Å; F54-V68 HydrophobicContact CG-CG1 4.32Å; F54-I97 HydrophobicContact CB-CD1 3.98Å; F54-V125 HydrophobicContact CZ-CG2 4.37Å; F54-Y147 HydrophobicContact CE2-CD2 4.31Å; F54-I149 HydrophobicContact CB-CD1 4.38Å; F54-I149 HydrophobicContact CD1-CD1 3.51Å; F54-I149 HydrophobicContact CD1-CG1 4.23Å; F54-I149 HydrophobicContact CE1-CD1 3.82Å; F54-I149 HydrophobicContact CE1-CG1 4.03Å; F54-I149 HydrophobicContact CG-CD1 3.91Å; F54-I149 HydrophobicContact CZ-CD1 4.48Å; F54-V152 HydrophobicContact CE1-CG1 4.33Å; F54-V152 HydrophobicContact CZ-CG2 4.47Å
55S95.9Very high88.8Confident0 Ų054.9 Ų54.90%029%0.292CS..Hα-helixtrans-62.5-43.3177.21800000112.8L51 I52 A53 R57 A58 M95 N96L51-S55 VanDerWaalsContact O-CB 3.26Å; L51-S55 WeakPolarHBondContact O-CB 3.48Å; L51-S55 PolarHBondContact O-N 3.29Å; I52-S55 WeakPolarHBondContact O-CB 3.33Å; I52-S55 PolarHBondContact O-N 3.21Å; A53-S55 VanDerWaalsContact C-N 3.34Å; S55-R57 PolarHBondContact O-N 3.5Å; S55-A58 WeakPolarHBondContact O-CB 3.49Å; S55-A58 PolarHBondContact O-N 3Å; S55-M95 WeakPolarHBondContact OG-CA 3.27Å; S55-N96 WeakPolarHBondContact O-CB 3.26Å; S55-N96 PolarHBondContact O-ND2 3.2Å; S55-N96 PolarHBondContact OG-N 3.04Å
56E95.4Very high90.1Very high120 Ų12045.7 Ų45.756%0.56125%0.253SS*.Hα-helixtrans-67.1-27.7178.2-74.2176.8173.200112.4I52 A53 R87I52-E56 HydrophobicContact CG2-CG 4.24Å; I52-E56 WeakPolarHBondContact CG2-OE1 3.46Å; I52-E56 WeakPolarHBondContact O-CB 3.22Å; I52-E56 WeakPolarHBondContact O-CG 3.49Å; I52-E56 PolarHBondContact O-N 2.99Å; A53-E56 PolarHBondContact O-N 3.1Å; E56-R87 IonicContact OE1-CZ 3.65Å; E56-R87 IonicContact OE1-NH1 3.82Å; E56-R87 PolarHBondContact OE1-NH1 3.18Å; E56-R87 IonicContact OE1-NH2 2.8Å
57R95.2Very high91.9Very high78 Ų7845.6 Ų45.629%0.29425%0.25SS..THydrogen-bonded Turntrans-98.56.5178.2-62.6-176.971.5152.7-7.4114.1A53 F54 S55 A59 E60 F61 I149A53-R57 WeakPolarHBondContact O-CG 3.12Å; A53-R57 PolarHBondContact O-N 2.89Å; F54-R57 CarbonylContact O-C 3.18Å; F54-R57 PolarHBondContact O-N 3.28Å; S55-R57 PolarHBondContact O-N 3.5Å; R57-A59 PolarHBondContact O-N 2.95Å; R57-A59 VanDerWaalsContact O-N 3.1Å; R57-E60 IonicContact CZ-OE2 3.13Å; R57-E60 IonicContact NE-OE2 2.74Å; R57-E60 PolarHBondContact NE-OE2 3.22Å; R57-E60 VanDerWaalsContact NH2-CD 3.28Å; R57-E60 IonicContact NH2-OE1 3.7Å; R57-E60 PolarHBondContact NH2-OE1 2.73Å; R57-E60 IonicContact NH2-OE2 2.67Å; R57-E60 PolarHBondContact NH2-OE2 2.82Å; R57-E60 WeakPolarHBondContact O-CB 3.41Å; R57-E60 PolarHBondContact O-N 3.03Å; R57-F61 HydrophobicContact CB-CD2 4.29Å; R57-F61 HydrophobicContact CB-CE2 3.95Å; R57-F61 VanDerWaalsContact O-CD2 3.28Å; R57-F61 WeakPolarHBondContact O-CD2 3.4Å; R57-F61 PolarHBondContact O-N 2.77Å; R57-I149 HydrophobicContact CB-CD1 4.4Å; R57-I149 HydrophobicContact CG-CD1 4.42Å
58A96.4Very high93.4Very high4 Ų445.7 Ų45.73%0.03325%0.251CS..Hα-helixtrans-52.6-38.5-176.600000113F54 S55 E60 F61 Q62 N96 I97F54-A58 PolarHBondContact O-N 3.12Å; S55-A58 WeakPolarHBondContact O-CB 3.49Å; S55-A58 PolarHBondContact O-N 3Å; A58-E60 PolarHBondContact O-N 3.39Å; A58-F61 PolarHBondContact O-N 2.86Å; A58-Q62 WeakPolarHBondContact O-CB 3.16Å; A58-Q62 VanDerWaalsContact O-CG 3.26Å; A58-Q62 WeakPolarHBondContact O-CG 3.47Å; A58-Q62 PolarHBondContact O-N 3.16Å; A58-N96 HydrophobicContact CB-CB 3.74Å; A58-I97 HydrophobicContact CB-CG2 3.81Å
59A96.7Very high94.3Very high70 Ų7044.9 Ų44.958%0.57925%0.245SC*.Hα-helixtrans-64.7-35.2177.800000113.4R57 Q62 S63R57-A59 PolarHBondContact O-N 2.95Å; R57-A59 VanDerWaalsContact O-N 3.1Å; A59-Q62 PolarHBondContact O-N 3.26Å; A59-S63 PolarHBondContact O-N 3.27Å
60E96Very high94.9Very high58 Ų5840.2 Ų40.227%0.27122%0.217SC..Hα-helixtrans-65.8-47.1176.1-174.1-173.3168.400110.8R57 A58 Q62 S63 R64R57-E60 IonicContact CZ-OE2 3.13Å; R57-E60 IonicContact NE-OE2 2.74Å; R57-E60 PolarHBondContact NE-OE2 3.22Å; R57-E60 VanDerWaalsContact NH2-CD 3.28Å; R57-E60 IonicContact NH2-OE1 3.7Å; R57-E60 PolarHBondContact NH2-OE1 2.73Å; R57-E60 IonicContact NH2-OE2 2.67Å; R57-E60 PolarHBondContact NH2-OE2 2.82Å; R57-E60 WeakPolarHBondContact O-CB 3.41Å; R57-E60 PolarHBondContact O-N 3.03Å; A58-E60 PolarHBondContact O-N 3.39Å; E60-Q62 PolarHBondContact O-N 3.45Å; E60-S63 PolarHBondContact O-N 2.93Å; E60-S63 PolarHBondContact O-OG 2.83Å; E60-R64 PolarHBondContact O-N 3.34Å; E60-R64 IonicContact OE1-CZ 3.99Å; E60-R64 IonicContact OE1-NH1 3.44Å; E60-R64 IonicContact OE1-NH2 2.79Å; E60-R64 PolarHBondContact OE1-NH2 3.34Å
61F95.2Very high95.5Very high16 Ų1639.9 Ų39.97%0.0722%0.215CC..Hα-helixtrans-59.6-46.1174.8-69-76000111.6L35 F54 R57 A58 S63 R64 G65 C66 V68 I149L35-F61 HydrophobicContact CD2-CE1 3.96Å; L35-F61 HydrophobicContact CD2-CZ 4.18Å; F54-F61 AromaticContact CD1-CE2 4Å; F54-F61 HydrophobicContact CD1-CE2 4Å; F54-F61 HydrophobicContact CD1-CZ 4.06Å; F54-F61 HydrophobicContact CE1-CZ 4.13Å; R57-F61 HydrophobicContact CB-CD2 4.29Å; R57-F61 HydrophobicContact CB-CE2 3.95Å; R57-F61 VanDerWaalsContact O-CD2 3.28Å; R57-F61 WeakPolarHBondContact O-CD2 3.4Å; R57-F61 PolarHBondContact O-N 2.77Å; A58-F61 PolarHBondContact O-N 2.86Å; F61-S63 VanDerWaalsContact C-N 3.32Å; F61-S63 PolarHBondContact O-N 2.82Å; F61-R64 CarbonylContact O-C 3.57Å; F61-R64 WeakPolarHBondContact O-CA 3.3Å; F61-R64 PolarHBondContact O-N 2.94Å; F61-G65 PolarHBondContact O-N 3.06Å; F61-C66 CarbonylContact C-O 3.55Å; F61-C66 HydrophobicContact CB-CB 4.13Å; F61-C66 HydrophobicContact CD1-CB 4.47Å; F61-C66 WeakPolarHBondContact O-CA 3.35Å; F61-C66 WeakPolarHBondContact O-CB 3.48Å; F61-C66 PolarHBondContact O-N 2.86Å; F61-V68 HydrophobicContact CB-CG2 3.78Å; F61-V68 HydrophobicContact CD1-CG2 4.04Å; F61-V68 HydrophobicContact CD2-CG2 3.5Å; F61-V68 HydrophobicContact CE2-CG2 4.06Å; F61-V68 HydrophobicContact CG-CG2 3.5Å; F61-V68 VanDerWaalsContact CG-CG2 3.5Å; F61-I149 HydrophobicContact CE2-CD1 4.3Å; F61-I149 HydrophobicContact CZ-CD1 4.47Å
62Q95.7Very high95.7Very high103 Ų10339.9 Ų39.948%0.48122%0.215SC..Hα-helixtrans-60.3-40178.8-73.9170.99.600112.3A58 A59 E60 R64 G65 C66A58-Q62 WeakPolarHBondContact O-CB 3.16Å; A58-Q62 VanDerWaalsContact O-CG 3.26Å; A58-Q62 WeakPolarHBondContact O-CG 3.47Å; A58-Q62 PolarHBondContact O-N 3.16Å; A59-Q62 PolarHBondContact O-N 3.26Å; E60-Q62 PolarHBondContact O-N 3.45Å; Q62-R64 PolarHBondContact O-N 2.96Å; Q62-G65 PolarHBondContact O-N 3.27Å; Q62-C66 WeakPolarHBondContact CA-O 3.47Å; Q62-C66 PolarHBondContact N-O 3.19Å
63S95.9Very high96Very high98 Ų9839.2 Ų39.269%0.68521%0.212SC*.Hα-helixtrans-62.4-20.4175.876.70000114A59 E60 F61A59-S63 PolarHBondContact O-N 3.27Å; E60-S63 PolarHBondContact O-N 2.93Å; E60-S63 PolarHBondContact O-OG 2.83Å; F61-S63 VanDerWaalsContact C-N 3.32Å; F61-S63 PolarHBondContact O-N 2.82Å
64R93.8Very high96.2Very high159 Ų15939.5 Ų39.560%0.621%0.21SC*.THydrogen-bonded Turntrans-98.510.1175-61.2-178.4-175.2160.911.9112.7E60 F61 Q62 C66E60-R64 PolarHBondContact O-N 3.34Å; E60-R64 IonicContact OE1-CZ 3.99Å; E60-R64 IonicContact OE1-NH1 3.44Å; E60-R64 IonicContact OE1-NH2 2.79Å; E60-R64 PolarHBondContact OE1-NH2 3.34Å; F61-R64 CarbonylContact O-C 3.57Å; F61-R64 WeakPolarHBondContact O-CA 3.3Å; F61-R64 PolarHBondContact O-N 2.94Å; Q62-R64 PolarHBondContact O-N 2.96Å; R64-C66 VanDerWaalsContact C-N 3.33Å
65G94.8Very high96.4Very high34 Ų3441.4 Ų41.435%0.35122%0.223SC..THydrogen-bonded Turntrans73.223.4-177.800000113.9K32 Y33 F61 Q62K32-G65 WeakPolarHBondContact CB-O 3.32Å; Y33-G65 PolarHBondContact N-O 3.17Å; F61-G65 PolarHBondContact O-N 3.06Å; Q62-G65 PolarHBondContact O-N 3.27Å
66C96Very high96.5Very high13 Ų1342.1 Ų42.19%0.08823%0.228CC..EExtended strand (participates in β ladder)trans-110.3130179.7-175.80000112.2Y33 F61 Q62 R64Y33-C66 CarbonylContact O-C 3.55Å; Y33-C66 WeakPolarHBondContact O-CA 3.39Å; F61-C66 CarbonylContact C-O 3.55Å; F61-C66 HydrophobicContact CB-CB 4.13Å; F61-C66 HydrophobicContact CD1-CB 4.47Å; F61-C66 WeakPolarHBondContact O-CA 3.35Å; F61-C66 WeakPolarHBondContact O-CB 3.48Å; F61-C66 PolarHBondContact O-N 2.86Å; Q62-C66 WeakPolarHBondContact CA-O 3.47Å; Q62-C66 PolarHBondContact N-O 3.19Å; R64-C66 VanDerWaalsContact C-N 3.33Å
67Q96.9Very high96.6Very high32 Ų3244.4 Ų44.415%0.1523%0.232CC..EExtended strand (participates in β ladder)trans-98.5121.2170.8178.163.757.700109.9F29 Y33 V34 L35 I69F29-Q67 HydrophobicContact CD1-CB 4.02Å; F29-Q67 HydrophobicContact CD1-CG 3.85Å; F29-Q67 HydrophobicContact CE1-CB 4.28Å; F29-Q67 HydrophobicContact CE1-CG 3.61Å; F29-Q67 HydrophobicContact CZ-CG 4.2Å; Y33-Q67 PolarHBondContact O-N 2.93Å; V34-Q67 CarbonylContact C-O 3.16Å; V34-Q67 VanDerWaalsContact CA-O 3.3Å; V34-Q67 WeakPolarHBondContact CA-O 3.39Å; L35-Q67 PolarHBondContact N-O 2.71Å; Q67-I69 HydrophobicContact CG-CD1 4.28Å; Q67-I69 HydrophobicContact CG-CG1 3.92Å
68V96.8Very high96.8Very high2 Ų241.7 Ų41.71%0.01223%0.226CC..EExtended strand (participates in β ladder)trans-87.9133.7171-173.60000109.7L35 V37 F54 F61 I97 P98L35-V68 HydrophobicContact CB-CG2 4.19Å; L35-V68 HydrophobicContact CD2-CG1 4.3Å; L35-V68 HydrophobicContact CD2-CG2 4.11Å; L35-V68 CarbonylContact O-C 3.53Å; L35-V68 WeakPolarHBondContact O-CA 3.44Å; V37-V68 HydrophobicContact CG2-CG1 4.08Å; F54-V68 HydrophobicContact CB-CG1 4.18Å; F54-V68 HydrophobicContact CD1-CG1 4.19Å; F54-V68 HydrophobicContact CG-CG1 4.32Å; F61-V68 HydrophobicContact CB-CG2 3.78Å; F61-V68 HydrophobicContact CD1-CG2 4.04Å; F61-V68 HydrophobicContact CD2-CG2 3.5Å; F61-V68 HydrophobicContact CE2-CG2 4.06Å; F61-V68 HydrophobicContact CG-CG2 3.5Å; F61-V68 VanDerWaalsContact CG-CG2 3.5Å; V68-I97 HydrophobicContact CB-CG2 3.78Å; V68-I97 HydrophobicContact CG1-CD1 4.23Å; V68-I97 HydrophobicContact CG1-CG2 4.1Å; V68-P98 VanDerWaalsContact O-CD 3.26Å; V68-P98 WeakPolarHBondContact O-CD 3.28Å
69I97.9Very high96.8Very high0 Ų041.5 Ų41.50%023%0.225CC..EExtended strand (participates in β ladder)trans-132.2124.9176.5-57.5175.5000107.6F11 I24 F29 V34 L35 L36 V37 Q67 P98 L100F11-I69 HydrophobicContact CE2-CD1 4.45Å; F11-I69 HydrophobicContact CZ-CD1 4.08Å; I24-I69 HydrophobicContact CD1-CD1 4.27Å; I24-I69 HydrophobicContact CD1-CG2 4.2Å; F29-I69 HydrophobicContact CD2-CD1 4.03Å; F29-I69 HydrophobicContact CE2-CD1 3.53Å; F29-I69 HydrophobicContact CZ-CD1 3.9Å; V34-I69 HydrophobicContact CG1-CD1 3.76Å; V34-I69 HydrophobicContact CG1-CG1 4.22Å; L35-I69 PolarHBondContact O-N 3.26Å; L36-I69 WeakPolarHBondContact CA-O 3.39Å; L36-I69 HydrophobicContact CD1-CB 4.07Å; L36-I69 HydrophobicContact CD1-CG2 4.01Å; V37-I69 PolarHBondContact N-O 3.1Å; Q67-I69 HydrophobicContact CG-CD1 4.28Å; Q67-I69 HydrophobicContact CG-CG1 3.92Å; I69-P98 HydrophobicContact CG2-CB 4.46Å; I69-L100 HydrophobicContact CG2-CB 3.92Å; I69-L100 HydrophobicContact CG2-CD2 4.31Å
70A97.1Very high96.9Very high0 Ų039.4 Ų39.40%020%0.204CC..EExtended strand (participates in β ladder)trans-93.2143.2171.300000109.9V37 Y39 L51 I97 P98 L99 L100V37-A70 CarbonylContact O-C 3.54Å; V37-A70 VanDerWaalsContact O-CA 3.27Å; V37-A70 WeakPolarHBondContact O-CA 3.39Å; Y39-A70 HydrophobicContact CD1-CB 4.32Å; Y39-A70 HydrophobicContact CE1-CB 3.91Å; L51-A70 HydrophobicContact CD2-CB 3.63Å; A70-I97 HydrophobicContact CB-CD1 4.17Å; A70-P98 PolarHBondContact N-O 2.85Å; A70-L99 HydrophobicContact CB-CD2 3.74Å; A70-L99 CarbonylContact O-C 3.52Å; A70-L100 WeakPolarHBondContact O-CB 3.44Å; A70-L100 PolarHBondContact O-N 3.15Å
71C98Very high96.9Very high0 Ų038.9 Ų38.90%021%0.21CC..EExtended strand (participates in β ladder)trans-139.7134.6-178.8-173.20000111.8L36 V37 F38 Y39 L100L36-C71 HydrophobicContact CD1-CB 4.11Å; V37-C71 PolarHBondContact O-N 2.6Å; F38-C71 VanDerWaalsContact CA-O 3.32Å; F38-C71 WeakPolarHBondContact CA-O 3.3Å; F38-C71 HydrophobicContact CD1-CB 3.91Å; F38-C71 HydrophobicContact CE1-CB 3.89Å; Y39-C71 VanDerWaalsContact CD1-O 3.32Å; Y39-C71 WeakPolarHBondContact CD1-O 3.29Å; Y39-C71 PolarHBondContact N-O 2.82Å; Y39-C71 VanDerWaalsContact N-O 3.12Å; C71-L100 VanDerWaalsContact CA-O 3.3Å; C71-L100 WeakPolarHBondContact CA-O 3.43Å; C71-L100 HydrophobicContact CB-CB 4.21Å; C71-L100 PolarHBondContact SG-O 2.87Å; C71-L100 VanDerWaalsContact SG-O 3.4Å
72S97.1Very high97Very high0 Ų038.1 Ų38.10%021%0.206CC..EExtended strand (participates in β ladder)trans-138.417616490.60000111Y39 D74 H79 L100 D102Y39-S72 WeakPolarHBondContact O-CB 3.34Å; S72-D74 PolarHBondContact O-N 2.86Å; S72-D74 WeakPolarHBondContact OG-CB 3.44Å; S72-D74 PolarHBondContact OG-N 2.99Å; S72-D74 VanDerWaalsContact OG-N 3.11Å; S72-D74 PolarHBondContact OG-OD2 3.1Å; S72-H79 PolarHBondContact OG-CE1 3.05Å; S72-H79 VanDerWaalsContact OG-CE1 3.23Å; S72-L100 PolarHBondContact N-O 2.83Å; S72-D102 PolarHBondContact O-N 3.42Å
73T98Very high97Very high8 Ų834 Ų345%0.04919%0.188CC..SBendtrans-83.10.5178.660.60000113.3K103 L105 L114 G119 H120T73-K103 WeakPolarHBondContact O-CD 3.5Å; T73-L105 VanDerWaalsContact CB-CD2 3.45Å; T73-L105 HydrophobicContact CG2-CD2 3.38Å; T73-L114 HydrophobicContact CG2-CD1 4.09Å; T73-G119 PolarHBondContact OG1-O 3.13Å; T73-H120 WeakPolarHBondContact OG1-CA 3.44Å
74D98Very high97Very high33 Ų3336.6 Ų36.618%0.17619%0.187CC..SBendtrans-69.4161.5176.9-68.2-67.2000111.8L41 D42 S72 A78 S101L41-D74 WeakPolarHBondContact CA-OD2 3.4Å; D42-D74 HydrophobicContact CB-CB 4.46Å; D42-D74 PolarHBondContact N-OD2 3.47Å; S72-D74 PolarHBondContact O-N 2.86Å; S72-D74 WeakPolarHBondContact OG-CB 3.44Å; S72-D74 PolarHBondContact OG-N 2.99Å; S72-D74 VanDerWaalsContact OG-N 3.11Å; S72-D74 PolarHBondContact OG-OD2 3.1Å; D74-A78 HydrophobicContact CB-CB 4.24Å; D74-S101 WeakPolarHBondContact O-CB 3.36Å; D74-S101 PolarHBondContact O-OG 3.11Å
75S97.9Very high97Very high41 Ų4132 Ų3229%0.28717%0.174SC..  trans-70.5147.1175.476.10000110.8Y77 A78 H79S75-Y77 PolarHBondContact O-N 2.88Å; S75-A78 WeakPolarHBondContact O-CA 3.46Å; S75-A78 VanDerWaalsContact O-CB 3.3Å; S75-A78 WeakPolarHBondContact O-CB 3.43Å; S75-A78 PolarHBondContact O-N 3.23Å; S75-A78 PolarHBondContact OG-N 3.4Å; S75-A78 VanDerWaalsContact OG-N 3.16Å; S75-H79 PolarHBondContact O-N 3.34Å
76V98.2Very high96.9Very high16 Ų1636.1 Ų36.110%0.09719%0.188CC..Hα-helixtrans-57-25.9174.574.20000113.2T14 V16 L21 L80 S101T14-V76 HydrophobicContact CG2-CG1 4.44Å; T14-V76 HydrophobicContact CG2-CG2 3.97Å; V16-V76 HydrophobicContact CG2-CG2 3.78Å; L21-V76 HydrophobicContact CD1-CG1 4.19Å; L21-V76 HydrophobicContact CD2-CG2 3.68Å; V76-L80 WeakPolarHBondContact O-CB 3.36Å; V76-L80 PolarHBondContact O-N 2.93Å; V76-S101 PolarHBondContact N-OG 3.14Å; V76-S101 VanDerWaalsContact N-OG 3.1Å
77Y98.1Very high96.7Very high168 Ų16840.5 Ų40.566%0.65920%0.203SC*.Hα-helixtrans-71.3-33.8174.4-55.5-63.9000112.7L21 S75 L80 A81L21-Y77 HydrophobicContact CD1-CD1 4.38Å; L21-Y77 HydrophobicContact CD1-CE1 4.03Å; S75-Y77 PolarHBondContact O-N 2.88Å; Y77-L80 PolarHBondContact O-N 3.4Å; Y77-A81 WeakPolarHBondContact O-CB 3.47Å; Y77-A81 PolarHBondContact O-N 2.75Å
78A97.7Very high96.4Very high20 Ų2049.4 Ų49.417%0.16524%0.241CC..Hα-helixtrans-65.8-47173.100000110D42 F43 D74 S75 L80 A81 W82D42-A78 WeakPolarHBondContact OD2-CB 3.31Å; F43-A78 HydrophobicContact CE2-CB 4.41Å; D74-A78 HydrophobicContact CB-CB 4.24Å; S75-A78 WeakPolarHBondContact O-CA 3.46Å; S75-A78 VanDerWaalsContact O-CB 3.3Å; S75-A78 WeakPolarHBondContact O-CB 3.43Å; S75-A78 PolarHBondContact O-N 3.23Å; S75-A78 PolarHBondContact OG-N 3.4Å; S75-A78 VanDerWaalsContact OG-N 3.16Å; A78-L80 VanDerWaalsContact C-N 3.31Å; A78-L80 PolarHBondContact O-N 3.11Å; A78-A81 PolarHBondContact O-N 3.26Å; A78-A81 VanDerWaalsContact O-N 3.11Å; A78-W82 WeakPolarHBondContact O-CB 3.4Å; A78-W82 PolarHBondContact O-N 3.12Å
79H97.7Very high96.2Very high0 Ų052.4 Ų52.40%027%0.266CS..Hα-helixtrans-54.4-47.8173.6-64-16.6000111.7V16 Y39 D42 S72 S75 A81 W82 T83 L99 L100V16-H79 HydrophobicContact CB-CB 4.49Å; V16-H79 HydrophobicContact CG2-CB 3.59Å; Y39-H79 PolarHBondContact OH-CE1 2.89Å; Y39-H79 PolarHBondContact OH-ND1 2.87Å; D42-H79 VanDerWaalsContact CG-ND1 3.32Å; D42-H79 IonicContact OD1-CE1 3.07Å; D42-H79 PolarHBondContact OD1-CE1 2.89Å; D42-H79 IonicContact OD1-ND1 2.78Å; D42-H79 PolarHBondContact OD1-ND1 2.97Å; D42-H79 VanDerWaalsContact OD1-ND1 3.08Å; D42-H79 WeakPolarHBondContact OD2-CA 3.32Å; D42-H79 IonicContact OD2-CE1 2.84Å; D42-H79 IonicContact OD2-CG 2.71Å; D42-H79 PolarHBondContact OD2-N 3.1Å; D42-H79 IonicContact OD2-ND1 3.14Å; D42-H79 PolarHBondContact OD2-ND1 3.41Å; S72-H79 PolarHBondContact OG-CE1 3.05Å; S72-H79 VanDerWaalsContact OG-CE1 3.23Å; S75-H79 PolarHBondContact O-N 3.34Å; H79-A81 VanDerWaalsContact C-N 3.33Å; H79-A81 PolarHBondContact O-N 2.79Å; H79-W82 PolarHBondContact O-N 2.81Å; H79-W82 VanDerWaalsContact O-N 3.16Å; H79-T83 WeakPolarHBondContact O-CG2 3.41Å; H79-T83 PolarHBondContact O-N 2.78Å; H79-L99 HydrophobicContact CB-CB 4.13Å; H79-L99 HydrophobicContact CB-CD1 4.21Å; H79-L99 PolarHBondContact CD2-O 2.82Å; H79-L100 PolarHBondContact NE2-O 3.04Å
80L98Very high95.8Very high26 Ų2654.2 Ų54.214%0.13628%0.284CS..Hα-helixtrans-66.2-35-179.4-179.462.3000112.3V16 L21 V76 Y77 A78 W82 T83 K84V16-L80 HydrophobicContact CG1-CD1 4.01Å; V16-L80 HydrophobicContact CG2-CB 3.96Å; L21-L80 HydrophobicContact CD2-CB 4.37Å; L21-L80 HydrophobicContact CD2-CD2 4.12Å; V76-L80 WeakPolarHBondContact O-CB 3.36Å; V76-L80 PolarHBondContact O-N 2.93Å; Y77-L80 PolarHBondContact O-N 3.4Å; A78-L80 VanDerWaalsContact C-N 3.31Å; A78-L80 PolarHBondContact O-N 3.11Å; L80-W82 VanDerWaalsContact C-N 3.35Å; L80-T83 PolarHBondContact O-OG1 2.91Å; L80-T83 VanDerWaalsContact O-OG1 3.05Å; L80-K84 WeakPolarHBondContact O-CG 3.14Å
81A97.3Very high95.6Very high48 Ų4854.2 Ų54.240%0.39729%0.285SS..Hα-helixtrans-68.5-37.9173.500000111.1F43 Y77 A78 H79 K84 L85F43-A81 HydrophobicContact CZ-CB 4.15Å; Y77-A81 WeakPolarHBondContact O-CB 3.47Å; Y77-A81 PolarHBondContact O-N 2.75Å; A78-A81 PolarHBondContact O-N 3.26Å; A78-A81 VanDerWaalsContact O-N 3.11Å; H79-A81 VanDerWaalsContact C-N 3.33Å; H79-A81 PolarHBondContact O-N 2.79Å; A81-K84 PolarHBondContact O-N 3.49Å; A81-L85 PolarHBondContact O-N 3.36Å
82W96.2Very high95.5Very high0 Ų054.2 Ų54.20%029%0.285CS..Hα-helixtrans-69.9-33.8-178.2-161.626.5000112.9Y39 D42 F43 C47 P48 L51 A78 H79 L80 K84 L85 G90 L92Y39-W82 HydrophobicContact CD2-CZ3 4.4Å; Y39-W82 HydrophobicContact CE2-CH2 4.37Å; Y39-W82 AromaticContact CE2-CZ3 3.65Å; Y39-W82 HydrophobicContact CE2-CZ3 3.65Å; D42-W82 HydrophobicContact CB-CD2 4.25Å; D42-W82 HydrophobicContact CB-CE3 3.9Å; D42-W82 HydrophobicContact CB-CZ3 4.33Å; D42-W82 WeakPolarHBondContact OD1-CZ3 3.47Å; F43-W82 AromaticContact CD1-CD1 3.46Å; F43-W82 VanDerWaalsContact CD1-CD1 3.46Å; F43-W82 HydrophobicContact CD1-CG 4.08Å; F43-W82 AromaticContact CD1-NE1 3.98Å; F43-W82 HydrophobicContact CE1-CB 3.83Å; F43-W82 AromaticContact CE1-CD1 3.42Å; F43-W82 VanDerWaalsContact CE1-CD1 3.42Å; F43-W82 AromaticContact CE1-CG 3.83Å; F43-W82 HydrophobicContact CE1-CG 3.83Å; F43-W82 HydrophobicContact CE2-CB 4.08Å; F43-W82 HydrophobicContact CE2-CG 4.4Å; F43-W82 HydrophobicContact CG-CG 4.48Å; F43-W82 HydrophobicContact CZ-CB 3.57Å; F43-W82 HydrophobicContact CZ-CG 4Å; C47-W82 HydrophobicContact CB-CH2 3.85Å; P48-W82 HydrophobicContact CB-CZ2 4.03Å; L51-W82 HydrophobicContact CD1-CH2 3.95Å; L51-W82 HydrophobicContact CD1-CZ3 3.8Å; A78-W82 WeakPolarHBondContact O-CB 3.4Å; A78-W82 PolarHBondContact O-N 3.12Å; H79-W82 PolarHBondContact O-N 2.81Å; H79-W82 VanDerWaalsContact O-N 3.16Å; L80-W82 VanDerWaalsContact C-N 3.35Å; W82-K84 VanDerWaalsContact C-N 3.3Å; W82-K84 PolarHBondContact O-N 3.36Å; W82-L85 PolarHBondContact O-N 3Å; W82-G90 PolarHBondContact NE1-O 3.26Å; W82-L92 HydrophobicContact CD2-CD1 3.72Å; W82-L92 HydrophobicContact CD2-CD2 4.31Å; W82-L92 HydrophobicContact CD2-CG 3.59Å; W82-L92 HydrophobicContact CE3-CD1 3.39Å; W82-L92 HydrophobicContact CE3-CD2 4.34Å; W82-L92 HydrophobicContact CE3-CG 3.76Å; W82-L92 HydrophobicContact CG-CD1 4.3Å; W82-L92 HydrophobicContact CG-CG 4.06Å; W82-L92 HydrophobicContact CH2-CD1 4.33Å; W82-L92 HydrophobicContact CH2-CD2 3.89Å; W82-L92 HydrophobicContact CH2-CG 4.2Å; W82-L92 HydrophobicContact CZ2-CD2 3.86Å; W82-L92 HydrophobicContact CZ2-CG 4.07Å; W82-L92 HydrophobicContact CZ3-CD1 3.72Å; W82-L92 HydrophobicContact CZ3-CD2 4.12Å; W82-L92 HydrophobicContact CZ3-CG 4.05Å; W82-L92 PolarHBondContact O-N 3Å
83T96.4Very high95.3Very high17 Ų1754.8 Ų54.810%0.10429%0.29CS..Hα-helixtrans-71.1-22.3172.660.90000113.7V16 H79 L80 L92 G93 M95 L99V16-T83 HydrophobicContact CG1-CG2 4.4Å; H79-T83 WeakPolarHBondContact O-CG2 3.41Å; H79-T83 PolarHBondContact O-N 2.78Å; L80-T83 PolarHBondContact O-OG1 2.91Å; L80-T83 VanDerWaalsContact O-OG1 3.05Å; T83-L92 HydrophobicContact CG2-CD1 4.39Å; T83-G93 WeakPolarHBondContact CA-O 3.48Å; T83-G93 CarbonylContact O-C 3.48Å; T83-G93 VanDerWaalsContact O-CA 3.28Å; T83-G93 WeakPolarHBondContact O-CA 3.44Å; T83-G93 VanDerWaalsContact O-O 3.04Å; T83-M95 HydrophobicContact CG2-CG 3.93Å; T83-L99 HydrophobicContact CG2-CD1 3.48Å; T83-L99 VanDerWaalsContact CG2-CD1 3.48Å
84K95.7Very high95.2Very high152 Ų15261.9 Ų61.966%0.66132%0.323SS*.Hα-helixtrans-81.6-19.2176-71.6173-178.4178.90113.4L80 A81 W82L80-K84 WeakPolarHBondContact O-CG 3.14Å; A81-K84 PolarHBondContact O-N 3.49Å; W82-K84 VanDerWaalsContact C-N 3.3Å; W82-K84 PolarHBondContact O-N 3.36Å
85L94.2Very high95.2Very high62 Ų6260.8 Ų60.833%0.32532%0.317SS..SBendtrans-81.6137.7178.1-174.464.9000110F43 A81 W82 A89 G91 G93F43-L85 HydrophobicContact CD1-CD2 4.46Å; F43-L85 HydrophobicContact CE1-CD2 4.31Å; A81-L85 PolarHBondContact O-N 3.36Å; W82-L85 PolarHBondContact O-N 3Å; L85-A89 HydrophobicContact CD1-CB 3.75Å; L85-A89 WeakPolarHBondContact CD2-O 3.49Å; L85-A89 HydrophobicContact CG-CB 4.07Å; L85-G91 WeakPolarHBondContact O-CA 3.43Å; L85-G93 PolarHBondContact O-N 3.16Å; L85-G93 VanDerWaalsContact O-N 3.08Å
86D92.6Very high95.1Very high120 Ų12063 Ų6364%0.64233%0.326SS*.  trans-66.1145.5177.4-76.6-36.1000111.8K88 A89 G90 G91D86-K88 PolarHBondContact O-N 3.41Å; D86-A89 CarbonylContact O-C 3.52Å; D86-A89 WeakPolarHBondContact O-CA 3.3Å; D86-A89 PolarHBondContact O-N 2.62Å; D86-G90 PolarHBondContact O-N 3.17Å; D86-G91 PolarHBondContact O-N 3.05Å
87R92.2Very high95.1Very high106 Ų10662.4 Ų62.440%0.432%0.322SS..G310 helixtrans-55.5-36.5176.9-64.6178.2-179.4-177.81113.2I52 E56 A89 G90 G91 L92I52-R87 HydrophobicContact CD1-CG 3.91Å; E56-R87 IonicContact OE1-CZ 3.65Å; E56-R87 IonicContact OE1-NH1 3.82Å; E56-R87 PolarHBondContact OE1-NH1 3.18Å; E56-R87 IonicContact OE1-NH2 2.8Å; R87-A89 PolarHBondContact O-N 2.95Å; R87-G90 PolarHBondContact O-N 3.16Å; R87-G90 VanDerWaalsContact O-N 3.14Å; R87-G91 WeakPolarHBondContact CA-O 3.32Å; R87-L92 WeakPolarHBondContact CG-O 3.32Å; R87-L92 PolarHBondContact NE-O 2.74Å
88K90.5Very high95.1Very high218 Ų21854.9 Ų54.995%0.94829%0.293SS*.G310 helixtrans-65.6-23.1176.6-66.6-176.7-179.5178.50113.3D86D86-K88 PolarHBondContact O-N 3.41Å
89A91.1Very high95.1Very high66 Ų6654 Ų5455%0.54529%0.286SS..G310 helixtrans-10011.6177.500000112.5L85 D86 R87L85-A89 HydrophobicContact CD1-CB 3.75Å; L85-A89 WeakPolarHBondContact CD2-O 3.49Å; L85-A89 HydrophobicContact CG-CB 4.07Å; D86-A89 CarbonylContact O-C 3.52Å; D86-A89 WeakPolarHBondContact O-CA 3.3Å; D86-A89 PolarHBondContact O-N 2.62Å; R87-A89 PolarHBondContact O-N 2.95Å
90G90.1Very high95.2Very high37 Ų3754 Ų5438%0.38129%0.286SS..THydrogen-bonded Turntrans87.410.1-179.100000114.9W82 D86 R87W82-G90 PolarHBondContact NE1-O 3.26Å; D86-G90 PolarHBondContact O-N 3.17Å; R87-G90 PolarHBondContact O-N 3.16Å; R87-G90 VanDerWaalsContact O-N 3.14Å
91G93.4Very high95.2Very high1 Ų153.4 Ų53.41%0.0128%0.284CS..  trans-83.5175.6173.400000114.1L85 D86 R87L85-G91 WeakPolarHBondContact O-CA 3.43Å; D86-G91 PolarHBondContact O-N 3.05Å; R87-G91 WeakPolarHBondContact CA-O 3.32Å
92L95Very high95.3Very high0 Ų051.2 Ų51.20%027%0.266CS..  trans-86.2-28.3172.5-67.7178.8000112.2P48 L51 I52 W82 T83 R87 M95 L99P48-L92 HydrophobicContact CB-CD2 3.97Å; L51-L92 HydrophobicContact CB-CD2 4.13Å; L51-L92 HydrophobicContact CD1-CD2 4.3Å; I52-L92 HydrophobicContact CG1-CD2 4.27Å; W82-L92 HydrophobicContact CD2-CD1 3.72Å; W82-L92 HydrophobicContact CD2-CD2 4.31Å; W82-L92 HydrophobicContact CD2-CG 3.59Å; W82-L92 HydrophobicContact CE3-CD1 3.39Å; W82-L92 HydrophobicContact CE3-CD2 4.34Å; W82-L92 HydrophobicContact CE3-CG 3.76Å; W82-L92 HydrophobicContact CG-CD1 4.3Å; W82-L92 HydrophobicContact CG-CG 4.06Å; W82-L92 HydrophobicContact CH2-CD1 4.33Å; W82-L92 HydrophobicContact CH2-CD2 3.89Å; W82-L92 HydrophobicContact CH2-CG 4.2Å; W82-L92 HydrophobicContact CZ2-CD2 3.86Å; W82-L92 HydrophobicContact CZ2-CG 4.07Å; W82-L92 HydrophobicContact CZ3-CD1 3.72Å; W82-L92 HydrophobicContact CZ3-CD2 4.12Å; W82-L92 HydrophobicContact CZ3-CG 4.05Å; W82-L92 PolarHBondContact O-N 3Å; T83-L92 HydrophobicContact CG2-CD1 4.39Å; R87-L92 WeakPolarHBondContact CG-O 3.32Å; R87-L92 PolarHBondContact NE-O 2.74Å; L92-M95 HydrophobicContact CB-CG 3.93Å; L92-M95 HydrophobicContact CB-SD 3.79Å; L92-M95 HydrophobicContact CD1-CE 4.25Å; L92-M95 HydrophobicContact CD1-CG 4.21Å; L92-M95 HydrophobicContact CD1-SD 4.4Å; L92-M95 HydrophobicContact CD2-CE 4.42Å; L92-M95 HydrophobicContact CG-SD 4.47Å; L92-L99 HydrophobicContact CD1-CD1 3.63Å; L92-L99 HydrophobicContact CD1-CD2 4.49Å
93G94.3Very high95.3Very high11 Ų1157.7 Ų57.711%0.11329%0.294CS..  trans62-154.5-163.700000111.8T83 L85 M95T83-G93 WeakPolarHBondContact CA-O 3.48Å; T83-G93 CarbonylContact O-C 3.48Å; T83-G93 VanDerWaalsContact O-CA 3.28Å; T83-G93 WeakPolarHBondContact O-CA 3.44Å; T83-G93 VanDerWaalsContact O-O 3.04Å; L85-G93 PolarHBondContact O-N 3.16Å; L85-G93 VanDerWaalsContact O-N 3.08Å; G93-M95 PolarHBondContact O-N 2.87Å
94Q95Very high95.4Very high157 Ų15761.1 Ų61.173%0.73431%0.311SS*.SBendtrans-63.4130.8177.6-174.3175.30.200111.4
95M96.9Very high95.5Very high11 Ų1155.9 Ų55.95%0.05429%0.29CS..  trans-115.7137.6179.5-63-59.2-80.500111.5L51 S55 T83 L92 G93 I97 L99L51-M95 HydrophobicContact CB-CE 4.01Å; L51-M95 WeakPolarHBondContact O-CE 3.4Å; S55-M95 WeakPolarHBondContact OG-CA 3.27Å; T83-M95 HydrophobicContact CG2-CG 3.93Å; L92-M95 HydrophobicContact CB-CG 3.93Å; L92-M95 HydrophobicContact CB-SD 3.79Å; L92-M95 HydrophobicContact CD1-CE 4.25Å; L92-M95 HydrophobicContact CD1-CG 4.21Å; L92-M95 HydrophobicContact CD1-SD 4.4Å; L92-M95 HydrophobicContact CD2-CE 4.42Å; L92-M95 HydrophobicContact CG-SD 4.47Å; G93-M95 PolarHBondContact O-N 2.87Å; M95-I97 HydrophobicContact CE-CD1 4.23Å; M95-I97 HydrophobicContact CE-CG1 4.11Å; M95-L99 HydrophobicContact CE-CD2 4.35Å; M95-L99 HydrophobicContact CG-CD1 4.49Å
96N97.2Very high95.7Very high87 Ų8761.6 Ų61.647%0.46531%0.308SS..SBendtrans-100.55.5178.1-56.3-43.6000112.7S55 A58S55-N96 WeakPolarHBondContact O-CB 3.26Å; S55-N96 PolarHBondContact O-ND2 3.2Å; S55-N96 PolarHBondContact OG-N 3.04Å; A58-N96 HydrophobicContact CB-CB 3.74Å
97I97.4Very high95.9Very high4 Ų456.2 Ų56.22%0.02128%0.279CS..SBendtrans-123.2146177.460.7176.6000109F54 A58 V68 A70 M95F54-I97 HydrophobicContact CB-CD1 3.98Å; A58-I97 HydrophobicContact CB-CG2 3.81Å; V68-I97 HydrophobicContact CB-CG2 3.78Å; V68-I97 HydrophobicContact CG1-CD1 4.23Å; V68-I97 HydrophobicContact CG1-CG2 4.1Å; A70-I97 HydrophobicContact CB-CD1 4.17Å; M95-I97 HydrophobicContact CE-CD1 4.23Å; M95-I97 HydrophobicContact CE-CG1 4.11Å
98P98.2Very high96.1Very high9 Ų951.2 Ų51.26%0.05826%0.26CS..  trans-62.6138.7172.5-22.134.7000112A15 V16 I17 I24 V68 I69 A70A15-P98 HydrophobicContact CB-CB 4.01Å; V16-P98 WeakPolarHBondContact O-CA 3.35Å; I17-P98 HydrophobicContact CD1-CB 4.28Å; I17-P98 HydrophobicContact CD1-CG 4.15Å; I17-P98 HydrophobicContact CG1-CB 3.94Å; I17-P98 HydrophobicContact CG1-CG 4.12Å; I24-P98 HydrophobicContact CD1-CB 4.24Å; V68-P98 VanDerWaalsContact O-CD 3.26Å; V68-P98 WeakPolarHBondContact O-CD 3.28Å; I69-P98 HydrophobicContact CG2-CB 4.46Å; A70-P98 PolarHBondContact N-O 2.85Å
99L98.3Very high96.4Very high1 Ų145.8 Ų45.81%0.00523%0.234CC..EExtended strand (participates in β ladder)trans-105.798.4168.8-51.9-178.6000109.2A15 V16 A70 H79 T83 L92 M95A15-L99 CarbonylContact C-O 3.51Å; A15-L99 WeakPolarHBondContact CA-O 3.49Å; A15-L99 WeakPolarHBondContact CB-O 3.48Å; V16-L99 HydrophobicContact CB-CB 4.25Å; V16-L99 PolarHBondContact N-O 2.83Å; V16-L99 PolarHBondContact O-N 2.91Å; A70-L99 HydrophobicContact CB-CD2 3.74Å; A70-L99 CarbonylContact O-C 3.52Å; H79-L99 HydrophobicContact CB-CB 4.13Å; H79-L99 HydrophobicContact CB-CD1 4.21Å; H79-L99 PolarHBondContact CD2-O 2.82Å; T83-L99 HydrophobicContact CG2-CD1 3.48Å; T83-L99 VanDerWaalsContact CG2-CD1 3.48Å; L92-L99 HydrophobicContact CD1-CD1 3.63Å; L92-L99 HydrophobicContact CD1-CD2 4.49Å; M95-L99 HydrophobicContact CE-CD2 4.35Å; M95-L99 HydrophobicContact CG-CD1 4.49Å
100L98.7Very high96.6Very high0 Ų044.8 Ų44.80%023%0.225CC..EExtended strand (participates in β ladder)trans-83.7125.6-176.5179.659.7000111.7F11 A15 I24 I69 A70 C71 S72 H79 I107F11-L100 HydrophobicContact CD2-CD2 3.83Å; F11-L100 HydrophobicContact CE2-CD2 3.97Å; A15-L100 HydrophobicContact CB-CB 4.3Å; A15-L100 HydrophobicContact CB-CD1 4.26Å; I24-L100 HydrophobicContact CD1-CB 4.35Å; I24-L100 HydrophobicContact CD1-CD1 4.05Å; I24-L100 HydrophobicContact CD1-CD2 4.36Å; I24-L100 HydrophobicContact CD1-CG 4.5Å; I24-L100 HydrophobicContact CG1-CD1 3.83Å; I69-L100 HydrophobicContact CG2-CB 3.92Å; I69-L100 HydrophobicContact CG2-CD2 4.31Å; A70-L100 WeakPolarHBondContact O-CB 3.44Å; A70-L100 PolarHBondContact O-N 3.15Å; C71-L100 VanDerWaalsContact CA-O 3.3Å; C71-L100 WeakPolarHBondContact CA-O 3.43Å; C71-L100 HydrophobicContact CB-CB 4.21Å; C71-L100 PolarHBondContact SG-O 2.87Å; C71-L100 VanDerWaalsContact SG-O 3.4Å; S72-L100 PolarHBondContact N-O 2.83Å; H79-L100 PolarHBondContact NE2-O 3.04Å; L100-I107 HydrophobicContact CD2-CD1 3.79Å; L100-I107 HydrophobicContact CG-CD1 4.16Å
101S98.6Very high96.7Very high15 Ų1543.2 Ų43.211%0.10521%0.208CC..EExtended strand (participates in β ladder)trans-88.7119.8175.31760000111.3T14 D74 V76T14-S101 PolarHBondContact O-N 2.8Å; D74-S101 WeakPolarHBondContact O-CB 3.36Å; D74-S101 PolarHBondContact O-OG 3.11Å; V76-S101 PolarHBondContact N-OG 3.14Å; V76-S101 VanDerWaalsContact N-OG 3.1Å
102D98.6Very high96.7Very high1 Ų148.4 Ų48.41%0.00523%0.232CC..  trans-99.353.1167.9-175.731.6000111S72 N104 L105 R106 I107 S108S72-D102 PolarHBondContact O-N 3.42Å; D102-N104 PolarHBondContact O-N 3.08Å; D102-N104 PolarHBondContact OD1-OD1 3.02Å; D102-L105 PolarHBondContact O-N 3.34Å; D102-L105 PolarHBondContact OD1-N 3.45Å; D102-L105 VanDerWaalsContact OD2-C 3.24Å; D102-L105 VanDerWaalsContact OD2-CA 3.22Å; D102-L105 WeakPolarHBondContact OD2-CA 3.48Å; D102-R106 PolarHBondContact OD1-N 2.94Å; D102-R106 PolarHBondContact OD2-N 3.2Å; D102-I107 HydrophobicContact CB-CB 4Å; D102-I107 HydrophobicContact CB-CD1 4.13Å; D102-I107 HydrophobicContact CB-CG1 4.23Å; D102-I107 VanDerWaalsContact CG-N 3.31Å; D102-I107 WeakPolarHBondContact OD1-CG1 3.14Å; D102-I107 PolarHBondContact OD1-N 3.33Å; D102-I107 PolarHBondContact OD2-N 3.45Å; D102-I107 VanDerWaalsContact OD2-N 3.13Å; D102-S108 WeakPolarHBondContact OD2-CB 3.36Å; D102-S108 PolarHBondContact OD2-N 3.44Å; D102-S108 PolarHBondContact OD2-OG 3.48Å
103K97.9Very high96.6Very high136 Ų13648.4 Ų48.459%0.59123%0.232SC*.THydrogen-bonded Turntrans-62.9-20.6-173.5-173.658-161.4149.50114T73T73-K103 WeakPolarHBondContact O-CD 3.5Å
104N97.2Very high96.6Very high89 Ų8948.6 Ų48.648%0.47623%0.23SC..THydrogen-bonded Turntrans-94.62.7178.365.124.7000113.4D102 R106D102-N104 PolarHBondContact O-N 3.08Å; D102-N104 PolarHBondContact OD1-OD1 3.02Å; N104-R106 HydrophobicContact CB-CG 4.38Å; N104-R106 PolarHBondContact O-N 3.01Å; N104-R106 VanDerWaalsContact OD1-CB 3.24Å; N104-R106 WeakPolarHBondContact OD1-CB 2.98Å; N104-R106 VanDerWaalsContact OD1-CG 3.28Å; N104-R106 WeakPolarHBondContact OD1-CG 3.46Å; N104-R106 PolarHBondContact OD1-N 3.45Å
105L98Very high96.6Very high42 Ų4242.4 Ų42.422%0.2220%0.202CC..SBendtrans61.418.1177.3-44.4-179.9000114T73 D102 R109 L114T73-L105 VanDerWaalsContact CB-CD2 3.45Å; T73-L105 HydrophobicContact CG2-CD2 3.38Å; D102-L105 PolarHBondContact O-N 3.34Å; D102-L105 PolarHBondContact OD1-N 3.45Å; D102-L105 VanDerWaalsContact OD2-C 3.24Å; D102-L105 VanDerWaalsContact OD2-CA 3.22Å; D102-L105 WeakPolarHBondContact OD2-CA 3.48Å; L105-R109 WeakPolarHBondContact O-CB 3.07Å; L105-R109 PolarHBondContact O-N 3Å; L105-R109 PolarHBondContact O-NH1 2.98Å; L105-L114 HydrophobicContact CB-CD1 4.42Å; L105-L114 HydrophobicContact CB-CD2 3.95Å; L105-L114 HydrophobicContact CD1-CD2 4.39Å; L105-L114 HydrophobicContact CD2-CD1 4.18Å
106R97.8Very high96.5Very high183 Ų18347.7 Ų47.769%0.69123%0.226SC*.Hα-helixtrans-80.4-39.6-176.4-69.7-179.7179.4179-1.1110.8D102 N104 A110D102-R106 PolarHBondContact OD1-N 2.94Å; D102-R106 PolarHBondContact OD2-N 3.2Å; N104-R106 HydrophobicContact CB-CG 4.38Å; N104-R106 PolarHBondContact O-N 3.01Å; N104-R106 VanDerWaalsContact OD1-CB 3.24Å; N104-R106 WeakPolarHBondContact OD1-CB 2.98Å; N104-R106 VanDerWaalsContact OD1-CG 3.28Å; N104-R106 WeakPolarHBondContact OD1-CG 3.46Å; N104-R106 PolarHBondContact OD1-N 3.45Å; R106-A110 WeakPolarHBondContact O-CB 3.3Å; R106-A110 PolarHBondContact O-N 3.12Å
107I97.8Very high96.4Very high7 Ų751.9 Ų51.94%0.03624%0.243CC..Hα-helixtrans-70.5-54.8-177.1-52.1175.9000109.1F11 F38 L100 D102 R109 A110 Y111F11-I107 HydrophobicContact CB-CD1 3.95Å; F11-I107 HydrophobicContact CB-CG1 3.91Å; F11-I107 HydrophobicContact CB-CG2 3.97Å; F11-I107 HydrophobicContact CG-CG2 4.48Å; F38-I107 HydrophobicContact CE1-CG2 4.11Å; F38-I107 HydrophobicContact CZ-CG2 3.95Å; L100-I107 HydrophobicContact CD2-CD1 3.79Å; L100-I107 HydrophobicContact CG-CD1 4.16Å; D102-I107 HydrophobicContact CB-CB 4Å; D102-I107 HydrophobicContact CB-CD1 4.13Å; D102-I107 HydrophobicContact CB-CG1 4.23Å; D102-I107 VanDerWaalsContact CG-N 3.31Å; D102-I107 WeakPolarHBondContact OD1-CG1 3.14Å; D102-I107 PolarHBondContact OD1-N 3.33Å; D102-I107 PolarHBondContact OD2-N 3.45Å; D102-I107 VanDerWaalsContact OD2-N 3.13Å; I107-R109 VanDerWaalsContact C-N 3.25Å; I107-R109 PolarHBondContact O-N 2.97Å; I107-A110 PolarHBondContact O-N 3.32Å; I107-A110 VanDerWaalsContact O-N 3.13Å; I107-Y111 HydrophobicContact CG2-CD2 3.94Å; I107-Y111 HydrophobicContact CG2-CE2 4.16Å; I107-Y111 WeakPolarHBondContact O-CD2 3.49Å; I107-Y111 PolarHBondContact O-N 3.1Å
108S96.7Very high96.3Very high0 Ų058.2 Ų58.20%027%0.273CS..Hα-helixtrans-58.4-37.2178.4-65.40000112.1D102 E112 V113 L114D102-S108 WeakPolarHBondContact OD2-CB 3.36Å; D102-S108 PolarHBondContact OD2-N 3.44Å; D102-S108 PolarHBondContact OD2-OG 3.48Å; S108-E112 PolarHBondContact O-N 3.43Å; S108-E112 VanDerWaalsContact O-N 3.17Å; S108-V113 WeakPolarHBondContact O-CG2 3.45Å; S108-V113 PolarHBondContact O-N 3.03Å; S108-L114 PolarHBondContact O-N 3.29Å; S108-L114 VanDerWaalsContact O-N 3.15Å
109R95.9Very high96.1Very high105 Ų10559.1 Ų59.140%0.39628%0.284SS..Hα-helixtrans-70.4-43.6174.8-173.8174.4-69.3108.1-6112.6L105 I107 Y111 E112 L114 E116L105-R109 WeakPolarHBondContact O-CB 3.07Å; L105-R109 PolarHBondContact O-N 3Å; L105-R109 PolarHBondContact O-NH1 2.98Å; I107-R109 VanDerWaalsContact C-N 3.25Å; I107-R109 PolarHBondContact O-N 2.97Å; R109-Y111 VanDerWaalsContact C-N 3.27Å; R109-Y111 PolarHBondContact O-N 3.49Å; R109-E112 WeakPolarHBondContact O-CA 3.37Å; R109-E112 PolarHBondContact O-N 3.39Å; R109-L114 HydrophobicContact CB-CB 4.46Å; R109-L114 HydrophobicContact CB-CD2 4Å; R109-L114 VanDerWaalsContact CZ-CD2 3.46Å; R109-E116 IonicContact CZ-OE1 3.59Å; R109-E116 IonicContact CZ-OE2 3.62Å; R109-E116 IonicContact NE-OE1 2.79Å; R109-E116 PolarHBondContact NE-OE1 3.32Å; R109-E116 IonicContact NE-OE2 3.57Å; R109-E116 IonicContact NH2-OE1 3.55Å; R109-E116 IonicContact NH2-OE2 2.81Å; R109-E116 PolarHBondContact NH2-OE2 3.46Å
110A95.2Very high96Very high44 Ų4460.2 Ų60.236%0.36429%0.289SS..Hα-helixtrans-63.8-35.5179.400000112P9 R106 I107 E112P9-A110 HydrophobicContact CB-CB 3.79Å; P9-A110 HydrophobicContact CG-CB 4.38Å; P9-A110 WeakPolarHBondContact CG-O 3.31Å; R106-A110 WeakPolarHBondContact O-CB 3.3Å; R106-A110 PolarHBondContact O-N 3.12Å; I107-A110 PolarHBondContact O-N 3.32Å; I107-A110 VanDerWaalsContact O-N 3.13Å; A110-E112 PolarHBondContact O-N 3Å
111Y93.7Very high95.7Very high5 Ų560.2 Ų60.22%0.0229%0.289CS..THydrogen-bonded Turntrans-82.20.8173.1-78.3-96000113.7L2 P9 F11 L36 F38 I107 R109 V113 L126 I128L2-Y111 HydrophobicContact CD1-CD1 3.84Å; L2-Y111 HydrophobicContact CD1-CG 4.34Å; L2-Y111 WeakPolarHBondContact CD1-O 3.42Å; P9-Y111 HydrophobicContact CB-CD2 4.19Å; P9-Y111 HydrophobicContact CB-CE2 3.88Å; P9-Y111 HydrophobicContact CG-CD2 4.3Å; P9-Y111 HydrophobicContact CG-CE2 4.24Å; P9-Y111 HydrophobicContact CG-CG 4.5Å; P9-Y111 VanDerWaalsContact O-CE2 3.23Å; P9-Y111 WeakPolarHBondContact O-CE2 3.38Å; P9-Y111 VanDerWaalsContact O-CZ 3.28Å; P9-Y111 PolarHBondContact O-OH 2.84Å; F11-Y111 HydrophobicContact CD1-CE2 4.08Å; L36-Y111 HydrophobicContact CD2-CD1 4.32Å; L36-Y111 HydrophobicContact CD2-CD2 4.49Å; L36-Y111 HydrophobicContact CD2-CE1 3.95Å; L36-Y111 HydrophobicContact CD2-CE2 4.17Å; F38-Y111 HydrophobicContact CE2-CD1 4.34Å; F38-Y111 HydrophobicContact CE2-CG 4.11Å; F38-Y111 HydrophobicContact CZ-CD2 4.21Å; F38-Y111 HydrophobicContact CZ-CG 4.02Å; I107-Y111 HydrophobicContact CG2-CD2 3.94Å; I107-Y111 HydrophobicContact CG2-CE2 4.16Å; I107-Y111 WeakPolarHBondContact O-CD2 3.49Å; I107-Y111 PolarHBondContact O-N 3.1Å; R109-Y111 VanDerWaalsContact C-N 3.27Å; R109-Y111 PolarHBondContact O-N 3.49Å; Y111-V113 WeakPolarHBondContact O-CG1 3.31Å; Y111-V113 PolarHBondContact O-N 2.67Å; Y111-L126 HydrophobicContact CD1-CD1 4.48Å; Y111-L126 HydrophobicContact CD1-CD2 3.87Å; Y111-L126 HydrophobicContact CE1-CD2 4.43Å; Y111-I128 HydrophobicContact CE1-CD1 4.35Å; Y111-I128 WeakPolarHBondContact OH-CD1 3.26Å
112E92.7Very high95.3Very high109 Ų10962.4 Ų62.451%0.50930%0.297SS..THydrogen-bonded Turntrans5533.8-179.1-56.1179.3155.900114.1M1 L2 S108 R109 A110M1-E112 WeakPolarHBondContact CA-OE2 2.69Å; M1-E112 PolarHBondContact N-OE1 2.93Å; M1-E112 PolarHBondContact N-OE2 2.92Å; L2-E112 PolarHBondContact N-OE2 2.71Å; S108-E112 PolarHBondContact O-N 3.43Å; S108-E112 VanDerWaalsContact O-N 3.17Å; R109-E112 WeakPolarHBondContact O-CA 3.37Å; R109-E112 PolarHBondContact O-N 3.39Å; A110-E112 PolarHBondContact O-N 3Å
113V92.7Very high94.9Very high0 Ų062.6 Ų62.60%030%0.297CS..  trans-110.23.7177.6-57.60000112.4F38 S108 Y111 A121 F122 F124F38-V113 HydrophobicContact CB-CG2 4.39Å; F38-V113 HydrophobicContact CD1-CG2 3.78Å; F38-V113 HydrophobicContact CD2-CG1 4.43Å; F38-V113 HydrophobicContact CD2-CG2 3.87Å; F38-V113 HydrophobicContact CE1-CG2 3.9Å; F38-V113 HydrophobicContact CE2-CG2 3.97Å; F38-V113 HydrophobicContact CG-CG2 3.75Å; F38-V113 HydrophobicContact CZ-CG2 3.98Å; S108-V113 WeakPolarHBondContact O-CG2 3.45Å; S108-V113 PolarHBondContact O-N 3.03Å; Y111-V113 WeakPolarHBondContact O-CG1 3.31Å; Y111-V113 PolarHBondContact O-N 2.67Å; V113-A121 HydrophobicContact CG2-CB 4.45Å; V113-A121 CarbonylContact O-C 3.54Å; V113-A121 WeakPolarHBondContact O-CA 3.26Å; V113-F122 WeakPolarHBondContact O-CD2 3.44Å; V113-F122 PolarHBondContact O-N 3.07Å; V113-F124 HydrophobicContact CB-CB 4.43Å; V113-F124 HydrophobicContact CB-CD2 3.88Å; V113-F124 HydrophobicContact CB-CE2 4.27Å; V113-F124 HydrophobicContact CB-CG 4.13Å; V113-F124 HydrophobicContact CG1-CB 3.72Å; V113-F124 HydrophobicContact CG1-CD1 3.6Å; V113-F124 HydrophobicContact CG1-CD2 3.59Å; V113-F124 HydrophobicContact CG1-CE1 3.98Å; V113-F124 HydrophobicContact CG1-CE2 4.01Å; V113-F124 HydrophobicContact CG1-CG 3.37Å; V113-F124 HydrophobicContact CG1-CZ 4.17Å
114L95Very high94.5Very high15 Ų1557.4 Ų57.48%0.07928%0.275CS..BIsolated β-bridgetrans-77.9130.8178.1-177.765000111T73 L105 S108 R109 E116T73-L114 HydrophobicContact CG2-CD1 4.09Å; L105-L114 HydrophobicContact CB-CD1 4.42Å; L105-L114 HydrophobicContact CB-CD2 3.95Å; L105-L114 HydrophobicContact CD1-CD2 4.39Å; L105-L114 HydrophobicContact CD2-CD1 4.18Å; S108-L114 PolarHBondContact O-N 3.29Å; S108-L114 VanDerWaalsContact O-N 3.15Å; R109-L114 HydrophobicContact CB-CB 4.46Å; R109-L114 HydrophobicContact CB-CD2 4Å; R109-L114 VanDerWaalsContact CZ-CD2 3.46Å; L114-E116 PolarHBondContact O-N 2.96Å
115D94.6Very high94.2Very high27 Ų2753.2 Ų53.214%0.14425%0.252CS..  trans-75.6105.2159.3-168-35.7000108.6Q117 E118 G119 H120 F122D115-Q117 PolarHBondContact O-N 3.47Å; D115-Q117 WeakPolarHBondContact OD1-CA 3.47Å; D115-Q117 WeakPolarHBondContact OD1-CB 3.48Å; D115-Q117 PolarHBondContact OD1-N 3.03Å; D115-E118 HydrophobicContact CB-CB 4.41Å; D115-E118 PolarHBondContact OD1-N 3.32Å; D115-E118 VanDerWaalsContact OD1-N 3.1Å; D115-G119 WeakPolarHBondContact O-CA 3.28Å; D115-G119 PolarHBondContact O-N 2.67Å; D115-H120 VanDerWaalsContact CB-O 3.3Å; D115-H120 WeakPolarHBondContact CB-O 3.48Å; D115-H120 PolarHBondContact N-O 2.78Å; D115-H120 IonicContact OD2-CE1 3.83Å; D115-F122 HydrophobicContact CB-CD2 4.45Å; D115-F122 HydrophobicContact CB-CE1 4.26Å; D115-F122 HydrophobicContact CB-CE2 3.8Å; D115-F122 HydrophobicContact CB-CZ 3.68Å; D115-F122 WeakPolarHBondContact OD2-CZ 3.48Å
116E95.2Very high93.9Very high122 Ų12251.2 Ų51.257%0.5724%0.242SC*.THydrogen-bonded Turntrans-70.9-13.5-179.2-65.1-74.5-172.200113.1R109 L114R109-E116 IonicContact CZ-OE1 3.59Å; R109-E116 IonicContact CZ-OE2 3.62Å; R109-E116 IonicContact NE-OE1 2.79Å; R109-E116 PolarHBondContact NE-OE1 3.32Å; R109-E116 IonicContact NE-OE2 3.57Å; R109-E116 IonicContact NH2-OE1 3.55Å; R109-E116 IonicContact NH2-OE2 2.81Å; R109-E116 PolarHBondContact NH2-OE2 3.46Å; L114-E116 PolarHBondContact O-N 2.96Å
117Q95Very high93.6Very high176 Ų17643.7 Ų43.782%0.82222%0.215SC*.THydrogen-bonded Turntrans-87-48.2176-60.2-175.813.500110.8D115D115-Q117 PolarHBondContact O-N 3.47Å; D115-Q117 WeakPolarHBondContact OD1-CA 3.47Å; D115-Q117 WeakPolarHBondContact OD1-CB 3.48Å; D115-Q117 PolarHBondContact OD1-N 3.03Å
118E94.2Very high93.3Very high136 Ų13643.4 Ų43.464%0.63621%0.214SC*.THydrogen-bonded Turntrans-96.3-16.7-173.1-63-61.6140.600113.8D115 H120D115-E118 HydrophobicContact CB-CB 4.41Å; D115-E118 PolarHBondContact OD1-N 3.32Å; D115-E118 VanDerWaalsContact OD1-N 3.1Å; E118-H120 VanDerWaalsContact C-N 3.35Å; E118-H120 WeakPolarHBondContact CB-NE2 3.46Å; E118-H120 PolarHBondContact O-N 2.9Å
119G95.2Very high93.1Very high28 Ų2843.9 Ų43.929%0.28922%0.216SC..  trans76.916.6176.300000115T73 D115T73-G119 PolarHBondContact OG1-O 3.13Å; D115-G119 WeakPolarHBondContact O-CA 3.28Å; D115-G119 PolarHBondContact O-N 2.67Å
120H94.7Very high92.8Very high24 Ų2442 Ų4211%0.11121%0.212CC..SBendtrans-112.3159.5173.664.861.5000111.9P40 L41 T73 D115 E118P40-H120 HydrophobicContact CB-CB 4.37Å; P40-H120 WeakPolarHBondContact O-CB 3.36Å; L41-H120 HydrophobicContact CD2-CB 4.06Å; L41-H120 HydrophobicContact CG-CB 4.18Å; T73-H120 WeakPolarHBondContact OG1-CA 3.44Å; D115-H120 VanDerWaalsContact CB-O 3.3Å; D115-H120 WeakPolarHBondContact CB-O 3.48Å; D115-H120 PolarHBondContact N-O 2.78Å; D115-H120 IonicContact OD2-CE1 3.83Å; E118-H120 VanDerWaalsContact C-N 3.35Å; E118-H120 WeakPolarHBondContact CB-NE2 3.46Å; E118-H120 PolarHBondContact O-N 2.9Å
121A93.2Very high92.4Very high0 Ų046.1 Ų46.10%022%0.223CC..BIsolated β-bridgetrans-73.9145.9172.400000110.8F38 P40 V113F38-A121 HydrophobicContact CB-CB 4.18Å; F38-A121 HydrophobicContact CD1-CB 4.11Å; P40-A121 WeakPolarHBondContact CA-O 3.33Å; P40-A121 WeakPolarHBondContact CB-O 3.42Å; P40-A121 WeakPolarHBondContact CG-O 3.49Å; V113-A121 HydrophobicContact CG2-CB 4.45Å; V113-A121 CarbonylContact O-C 3.54Å; V113-A121 WeakPolarHBondContact O-CA 3.26Å
122F91Very high92Very high62 Ų6247.7 Ų47.727%0.27223%0.232SC..  trans-70.7160.6160.6-69.7-68.1000110.2F38 V113 D115 F124F38-F122 WeakPolarHBondContact CB-O 3.38Å; V113-F122 WeakPolarHBondContact O-CD2 3.44Å; V113-F122 PolarHBondContact O-N 3.07Å; D115-F122 HydrophobicContact CB-CD2 4.45Å; D115-F122 HydrophobicContact CB-CE1 4.26Å; D115-F122 HydrophobicContact CB-CE2 3.8Å; D115-F122 HydrophobicContact CB-CZ 3.68Å; D115-F122 WeakPolarHBondContact OD2-CZ 3.48Å; F122-F124 HydrophobicContact CB-CD2 3.61Å; F122-F124 HydrophobicContact CB-CE2 3.48Å; F122-F124 VanDerWaalsContact CB-CE2 3.48Å; F122-F124 HydrophobicContact CG-CE2 4.33Å; F122-F124 PolarHBondContact O-N 3.17Å; F122-F124 VanDerWaalsContact O-N 3.16Å
123R89.5Confident91.6Very high4 Ų446 Ų462%0.01522%0.223CC..EExtended strand (participates in β ladder)trans-72.4106.6173.4-76.9-172.8-161.3-72.9-12.3110.2P40 C47 E50 A140 T143 V145 Y147P40-R123 HydrophobicContact CG-CG 3.98Å; C47-R123 PolarHBondContact SG-NH1 3.03Å; C47-R123 PolarHBondContact SG-NH2 2.94Å; E50-R123 IonicContact OE1-NH1 3.58Å; E50-R123 IonicContact OE2-CZ 3.19Å; E50-R123 IonicContact OE2-NH1 3.86Å; E50-R123 PolarHBondContact OE2-NH1 3.16Å; R123-A140 HydrophobicContact CB-CB 3.84Å; R123-A140 PolarHBondContact O-N 2.86Å; R123-T143 PolarHBondContact NE-O 3.14Å; R123-T143 PolarHBondContact NH2-O 3.35Å; R123-V145 VanDerWaalsContact CD-O 3.26Å; R123-V145 WeakPolarHBondContact CD-O 3.42Å; R123-Y147 WeakPolarHBondContact CA-OH 3.44Å; R123-Y147 WeakPolarHBondContact CB-OH 3.44Å
124F89.5Confident91.1Very high28 Ų2846.1 Ų46.112%0.12322%0.223CC..EExtended strand (participates in β ladder)trans-133.3144.9176.1-84.3-109.5000112.1F38 V113 F122 L126 V139 Y147F38-F124 HydrophobicContact CB-CB 4.25Å; F38-F124 HydrophobicContact CD2-CB 4.27Å; F38-F124 PolarHBondContact N-O 2.74Å; F38-F124 PolarHBondContact O-N 2.9Å; V113-F124 HydrophobicContact CB-CB 4.43Å; V113-F124 HydrophobicContact CB-CD2 3.88Å; V113-F124 HydrophobicContact CB-CE2 4.27Å; V113-F124 HydrophobicContact CB-CG 4.13Å; V113-F124 HydrophobicContact CG1-CB 3.72Å; V113-F124 HydrophobicContact CG1-CD1 3.6Å; V113-F124 HydrophobicContact CG1-CD2 3.59Å; V113-F124 HydrophobicContact CG1-CE1 3.98Å; V113-F124 HydrophobicContact CG1-CE2 4.01Å; V113-F124 HydrophobicContact CG1-CG 3.37Å; V113-F124 HydrophobicContact CG1-CZ 4.17Å; F122-F124 HydrophobicContact CB-CD2 3.61Å; F122-F124 HydrophobicContact CB-CE2 3.48Å; F122-F124 VanDerWaalsContact CB-CE2 3.48Å; F122-F124 HydrophobicContact CG-CE2 4.33Å; F122-F124 PolarHBondContact O-N 3.17Å; F122-F124 VanDerWaalsContact O-N 3.16Å; F124-L126 HydrophobicContact CB-CD1 3.95Å; F124-V139 HydrophobicContact CD1-CB 4.39Å; F124-V139 HydrophobicContact CD1-CG1 4.47Å; F124-V139 HydrophobicContact CD1-CG2 3.79Å; F124-V139 HydrophobicContact CD2-CG1 4.48Å; F124-V139 HydrophobicContact CE1-CB 3.88Å; F124-V139 HydrophobicContact CE1-CG1 3.71Å; F124-V139 HydrophobicContact CE1-CG2 3.21Å; F124-V139 HydrophobicContact CE2-CG1 3.68Å; F124-V139 HydrophobicContact CZ-CB 3.97Å; F124-V139 HydrophobicContact CZ-CG1 3.25Å; F124-V139 HydrophobicContact CZ-CG2 3.74Å; F124-Y147 WeakPolarHBondContact CA-OH 3.38Å; F124-Y147 PolarHBondContact N-OH 2.89Å; F124-Y147 PolarHBondContact O-OH 3.4Å
125V90.6Very high90.3Very high0 Ų049 Ų490%023%0.234CC..EExtended strand (participates in β ladder)trans-123.3122.1167.3-1800000108.4L35 L36 V37 F54 Y137 H138 Y147 V152L35-V125 HydrophobicContact CD1-CG1 3.51Å; L35-V125 HydrophobicContact CD2-CG1 4.32Å; L35-V125 HydrophobicContact CG-CG1 3.9Å; L36-V125 WeakPolarHBondContact O-CA 3.4Å; V37-V125 HydrophobicContact CG1-CG2 4.23Å; V37-V125 HydrophobicContact CG2-CG1 4.43Å; V37-V125 HydrophobicContact CG2-CG2 4.3Å; F54-V125 HydrophobicContact CZ-CG2 4.37Å; V125-Y137 PolarHBondContact O-N 3.2Å; V125-H138 PolarHBondContact N-O 3.33Å; V125-H138 PolarHBondContact O-N 2.91Å; V125-Y147 HydrophobicContact CG2-CD1 4.14Å; V125-Y147 HydrophobicContact CG2-CE1 3.58Å; V125-Y147 HydrophobicContact CG2-CE2 4.07Å; V125-V152 HydrophobicContact CG1-CG1 4.39Å
126L91.1Very high89.4Confident1 Ų150.4 Ų50.41%0.00524%0.241CC..EExtended strand (participates in β ladder)trans-121.1140.2178.3-54.896.6000109.7L2 L35 L36 F38 Y111 F124 C134 I136L2-L126 HydrophobicContact CD1-CD2 4.2Å; L35-L126 CarbonylContact C-O 3.49Å; L35-L126 WeakPolarHBondContact CA-O 3.19Å; L36-L126 PolarHBondContact N-O 2.83Å; L36-L126 PolarHBondContact O-N 3.49Å; F38-L126 HydrophobicContact CD2-CD1 3.62Å; F38-L126 HydrophobicContact CE2-CD1 3.64Å; Y111-L126 HydrophobicContact CD1-CD1 4.48Å; Y111-L126 HydrophobicContact CD1-CD2 3.87Å; Y111-L126 HydrophobicContact CE1-CD2 4.43Å; F124-L126 HydrophobicContact CB-CD1 3.95Å; L126-C134 WeakPolarHBondContact CD2-SG 3.47Å; L126-I136 HydrophobicContact CD2-CG1 4.02Å
127L91.3Very high88.2Confident25 Ų2550.8 Ų50.813%0.13124%0.238CC..EExtended strand (participates in β ladder)trans-101.2133.7167.8-174.769000108.3Y33 V34 L35 Y135 Y137Y33-L127 HydrophobicContact CD1-CD1 4.08Å; Y33-L127 HydrophobicContact CD1-CD2 4.13Å; Y33-L127 HydrophobicContact CD1-CG 4.21Å; V34-L127 CarbonylContact O-C 3.49Å; V34-L127 WeakPolarHBondContact O-CA 3.23Å; L35-L127 HydrophobicContact CD1-CB 4.47Å; L35-L127 HydrophobicContact CD1-CD1 4.21Å; L127-Y135 PolarHBondContact N-O 3.41Å; L127-Y135 PolarHBondContact O-N 3.37Å; L127-Y137 HydrophobicContact CB-CD2 3.53Å; L127-Y137 HydrophobicContact CB-CE2 3.23Å; L127-Y137 HydrophobicContact CD2-CE2 3.49Å; L127-Y137 VanDerWaalsContact CD2-CE2 3.49Å; L127-Y137 VanDerWaalsContact CD2-OH 3.31Å; L127-Y137 WeakPolarHBondContact CD2-OH 3.29Å; L127-Y137 HydrophobicContact CG-CE2 4Å
128I93.2Very high86.9Confident0 Ų046.8 Ų46.80%022%0.219CC..EExtended strand (participates in β ladder)trans-110.9126.2169.2-54.6169.2000105.9A8 F11 L26 Y33 V34 Y111 I132 F133A8-I128 HydrophobicContact CB-CD1 3.84Å; A8-I128 HydrophobicContact CB-CG1 3.9Å; A8-I128 HydrophobicContact CB-CG2 3.84Å; F11-I128 HydrophobicContact CE1-CD1 4.38Å; L26-I128 HydrophobicContact CD1-CD1 3.8Å; L26-I128 HydrophobicContact CD1-CG2 4.41Å; L26-I128 HydrophobicContact CD2-CD1 4.18Å; Y33-I128 CarbonylContact C-O 3.54Å; Y33-I128 VanDerWaalsContact CA-O 3.29Å; Y33-I128 WeakPolarHBondContact CA-O 3.09Å; V34-I128 HydrophobicContact CB-CB 4.17Å; V34-I128 HydrophobicContact CB-CD1 4.41Å; V34-I128 PolarHBondContact N-O 2.83Å; V34-I128 PolarHBondContact O-N 3.13Å; Y111-I128 HydrophobicContact CE1-CD1 4.35Å; Y111-I128 WeakPolarHBondContact OH-CD1 3.26Å; I128-I132 HydrophobicContact CG2-CB 4.49Å; I128-I132 HydrophobicContact CG2-CD1 4.4Å; I128-I132 HydrophobicContact CG2-CG2 4.32Å; I128-F133 VanDerWaalsContact CA-O 3.32Å; I128-F133 WeakPolarHBondContact CA-O 3.35Å
129D91.8Very high85.4Confident11 Ų1143.1 Ų43.16%0.05921%0.206CC..  trans-77.6175.5178.774.513.1000112.6Y33 H131 I132 F133 Y135Y33-D129 HydrophobicContact CD1-CB 4.22Å; Y33-D129 HydrophobicContact CE1-CB 3.88Å; D129-H131 PolarHBondContact O-N 3.4Å; D129-H131 VanDerWaalsContact O-N 3.1Å; D129-H131 VanDerWaalsContact OD1-C 3.26Å; D129-H131 VanDerWaalsContact OD1-CA 3.29Å; D129-H131 WeakPolarHBondContact OD1-CA 3.21Å; D129-H131 WeakPolarHBondContact OD1-CB 3.38Å; D129-H131 PolarHBondContact OD1-N 3Å; D129-I132 PolarHBondContact O-N 3.37Å; D129-I132 PolarHBondContact OD1-N 3.1Å; D129-F133 PolarHBondContact N-O 3.2Å; D129-F133 PolarHBondContact OD1-N 3.05Å; D129-Y135 HydrophobicContact CB-CE2 3.8Å; D129-Y135 VanDerWaalsContact OD2-CE2 3.29Å; D129-Y135 WeakPolarHBondContact OD2-CE2 3.44Å; D129-Y135 PolarHBondContact OD2-OH 3.48Å
130E89.8Confident83.8Confident64 Ų6442.1 Ų42.130%0.29920%0.195SC..THydrogen-bonded Turntrans-62.1-16.5179.865.2-92.6-145.200114.3G31 Y33G31-E130 PolarHBondContact N-O 2.85Å; Y33-E130 VanDerWaalsContact CE1-OE2 3.26Å; Y33-E130 WeakPolarHBondContact CE1-OE2 3.33Å; Y33-E130 PolarHBondContact OH-OE1 3.3Å; Y33-E130 PolarHBondContact OH-OE2 3.46Å
131H86.7Confident81.8Confident131 Ų13148 Ų4861%0.60623%0.227SC*.THydrogen-bonded Turntrans-99.87.3177.3-60.5-53.5000112.8D129 F133D129-H131 PolarHBondContact O-N 3.4Å; D129-H131 VanDerWaalsContact O-N 3.1Å; D129-H131 VanDerWaalsContact OD1-C 3.26Å; D129-H131 VanDerWaalsContact OD1-CA 3.29Å; D129-H131 WeakPolarHBondContact OD1-CA 3.21Å; D129-H131 WeakPolarHBondContact OD1-CB 3.38Å; D129-H131 PolarHBondContact OD1-N 3Å; H131-F133 VanDerWaalsContact C-N 3.29Å; H131-F133 HydrophobicContact CB-CD2 3.7Å; H131-F133 HydrophobicContact CB-CE2 3.86Å
132I84.6Confident80.2Confident38 Ų3851.6 Ų51.620%0.19525%0.246CC..SBendtrans69.223.6179.8-46.7-62000112.4P7 A8 L26 I128 D129P7-I132 CarbonylContact C-O 3.59Å; P7-I132 WeakPolarHBondContact CA-O 3.47Å; A8-I132 HydrophobicContact CB-CG2 4.03Å; A8-I132 WeakPolarHBondContact CB-O 3.26Å; A8-I132 PolarHBondContact N-O 3.4Å; L26-I132 HydrophobicContact CD1-CD1 4.35Å; L26-I132 HydrophobicContact CD2-CG2 3.81Å; L26-I132 HydrophobicContact CG-CD1 4.29Å; L26-I132 HydrophobicContact CG-CG2 4.39Å; I128-I132 HydrophobicContact CG2-CB 4.49Å; I128-I132 HydrophobicContact CG2-CD1 4.4Å; I128-I132 HydrophobicContact CG2-CG2 4.32Å; D129-I132 PolarHBondContact O-N 3.37Å; D129-I132 PolarHBondContact OD1-N 3.1Å
133F83.9Confident78.6Confident75 Ų7550.7 Ų50.733%0.32925%0.246SC..EExtended strand (participates in β ladder)trans-85.8136.6169.2-66.1-74.3000111.2N5 Q6 P7 I128 D129 H131 Y135N5-F133 WeakPolarHBondContact O-CD1 3.44Å; Q6-F133 WeakPolarHBondContact O-CA 3.48Å; P7-F133 HydrophobicContact CG-CE1 4.17Å; I128-F133 VanDerWaalsContact CA-O 3.32Å; I128-F133 WeakPolarHBondContact CA-O 3.35Å; D129-F133 PolarHBondContact N-O 3.2Å; D129-F133 PolarHBondContact OD1-N 3.05Å; H131-F133 VanDerWaalsContact C-N 3.29Å; H131-F133 HydrophobicContact CB-CD2 3.7Å; H131-F133 HydrophobicContact CB-CE2 3.86Å; F133-Y135 HydrophobicContact CB-CE2 3.98Å; F133-Y135 WeakPolarHBondContact O-CD2 3.49Å; F133-Y135 WeakPolarHBondContact O-CE2 3.33Å
134C82.9Confident77.1Confident1 Ų156.9 Ų56.91%0.00728%0.275CS..EExtended strand (participates in β ladder)trans-91.2135.2-179.4-168.60000111.9N5 Q6 A8 L126N5-C134 PolarHBondContact N-O 3.44Å; N5-C134 VanDerWaalsContact N-O 3.15Å; Q6-C134 PolarHBondContact O-N 3.11Å; A8-C134 HydrophobicContact CB-CB 3.93Å; L126-C134 WeakPolarHBondContact CD2-SG 3.47Å
135Y79.2Confident75.5Confident75 Ų7559 Ų5929%0.29429%0.289SS..EExtended strand (participates in β ladder)trans-124.9119.7172.6-56.7-99.3000108.3N5 L127 D129 F133 Y137N5-Y135 WeakPolarHBondContact OD1-CE1 3.28Å; N5-Y135 VanDerWaalsContact OD1-CZ 3.32Å; N5-Y135 PolarHBondContact OD1-OH 2.66Å; L127-Y135 PolarHBondContact N-O 3.41Å; L127-Y135 PolarHBondContact O-N 3.37Å; D129-Y135 HydrophobicContact CB-CE2 3.8Å; D129-Y135 VanDerWaalsContact OD2-CE2 3.29Å; D129-Y135 WeakPolarHBondContact OD2-CE2 3.44Å; D129-Y135 PolarHBondContact OD2-OH 3.48Å; F133-Y135 HydrophobicContact CB-CE2 3.98Å; F133-Y135 WeakPolarHBondContact O-CD2 3.49Å; F133-Y135 WeakPolarHBondContact O-CE2 3.33Å; Y135-Y137 WeakPolarHBondContact O-CD2 3.32Å; Y135-Y137 PolarHBondContact O-N 3.22Å
136I74.4Confident73.7Confident58 Ų5862.2 Ų62.230%0.29731%0.311SS..EExtended strand (participates in β ladder)trans-81.9114.8177.2-57.6171.7000107.9L2 L126 V139L2-I136 HydrophobicContact CB-CD1 3.95Å; L2-I136 WeakPolarHBondContact O-CD1 3.48Å; L126-I136 HydrophobicContact CD2-CG1 4.02Å; I136-V139 HydrophobicContact CG2-CG2 4Å
137Y69.9Low72.1Confident129 Ų12963.5 Ų63.551%0.50632%0.316SS..EExtended strand (participates in β ladder)trans-90-40.7178.7-87.3-100.4000112V125 L127 Y135V125-Y137 PolarHBondContact O-N 3.2Å; L127-Y137 HydrophobicContact CB-CD2 3.53Å; L127-Y137 HydrophobicContact CB-CE2 3.23Å; L127-Y137 HydrophobicContact CD2-CE2 3.49Å; L127-Y137 VanDerWaalsContact CD2-CE2 3.49Å; L127-Y137 VanDerWaalsContact CD2-OH 3.31Å; L127-Y137 WeakPolarHBondContact CD2-OH 3.29Å; L127-Y137 HydrophobicContact CG-CE2 4Å; Y135-Y137 WeakPolarHBondContact O-CD2 3.32Å; Y135-Y137 PolarHBondContact O-N 3.22Å
138H67.3Low70.5Confident92 Ų9269 Ų6943%0.42634%0.341SS..EExtended strand (participates in β ladder)trans-154.4139.2-174-160.2-84.3000113.5V125V125-H138 PolarHBondContact N-O 3.33Å; V125-H138 PolarHBondContact O-N 2.91Å
139V63.5Low68.9Low60 Ų6070.1 Ų70.136%0.36435%0.347SS..EExtended strand (participates in β ladder)trans-121.3113.4172.9-1780000107.6F124 I136 N141F124-V139 HydrophobicContact CD1-CB 4.39Å; F124-V139 HydrophobicContact CD1-CG1 4.47Å; F124-V139 HydrophobicContact CD1-CG2 3.79Å; F124-V139 HydrophobicContact CD2-CG1 4.48Å; F124-V139 HydrophobicContact CE1-CB 3.88Å; F124-V139 HydrophobicContact CE1-CG1 3.71Å; F124-V139 HydrophobicContact CE1-CG2 3.21Å; F124-V139 HydrophobicContact CE2-CG1 3.68Å; F124-V139 HydrophobicContact CZ-CB 3.97Å; F124-V139 HydrophobicContact CZ-CG1 3.25Å; F124-V139 HydrophobicContact CZ-CG2 3.74Å; I136-V139 HydrophobicContact CG2-CG2 4Å; V139-N141 WeakPolarHBondContact CG1-OD1 3.32Å
140A61.5Low67Low6 Ų675 Ų755%0.0538%0.377CS..EExtended strand (participates in β ladder)trans-95.6106.4164.900000107.8R123 D142R123-A140 HydrophobicContact CB-CB 3.84Å; R123-A140 PolarHBondContact O-N 2.86Å; A140-D142 PolarHBondContact O-N 3.05Å; A140-D142 VanDerWaalsContact O-N 3.15Å
141N53.5Low65.3Low149 Ų14980.8 Ų80.880%0.79740%0.401SS*.SBendtrans-69.2-2.5176.9-74.4-15.6000113.4V139V139-N141 WeakPolarHBondContact CG1-OD1 3.32Å
142D59.3Low63.7Low74 Ų7477.3 Ų77.340%0.39639%0.39SS..SBendtrans-125.5124.7-178.2-174.6-12.2000109.2A140 H144 V145A140-D142 PolarHBondContact O-N 3.05Å; A140-D142 VanDerWaalsContact O-N 3.15Å; D142-H144 PolarHBondContact O-N 2.95Å; D142-H144 VanDerWaalsContact O-N 3.1Å; D142-H144 WeakPolarHBondContact OD1-CB 3.34Å; D142-H144 IonicContact OD1-CD2 3.42Å; D142-H144 PolarHBondContact OD1-CD2 3.02Å; D142-H144 IonicContact OD1-CG 3.08Å; D142-H144 PolarHBondContact OD1-N 3.08Å; D142-V145 HydrophobicContact CB-CG2 3.8Å; D142-V145 PolarHBondContact O-N 3.4Å
143T57.4Low62.7Low43 Ų4379.3 Ų79.326%0.26440%0.399SS..THydrogen-bonded Turntrans-60-16.3176.4460000113.1P40 R123P40-T143 HydrophobicContact CG-CG2 4.1Å; R123-T143 PolarHBondContact NE-O 3.14Å; R123-T143 PolarHBondContact NH2-O 3.35Å
144H57.6Low61.6Low135 Ų13579.5 Ų79.563%0.62540%0.403SS*.THydrogen-bonded Turntrans-97.4-2.4-177.7-57.8-65.5000115.1D142D142-H144 PolarHBondContact O-N 2.95Å; D142-H144 VanDerWaalsContact O-N 3.1Å; D142-H144 WeakPolarHBondContact OD1-CB 3.34Å; D142-H144 IonicContact OD1-CD2 3.42Å; D142-H144 PolarHBondContact OD1-CD2 3.02Å; D142-H144 IonicContact OD1-CG 3.08Å; D142-H144 PolarHBondContact OD1-N 3.08Å
145V56Low60.4Low71 Ų7183.9 Ų83.943%0.4343%0.425SS..PPolyproline II helixtrans-92.9130.5-178.5176.70000111.4R123 D142R123-V145 VanDerWaalsContact CD-O 3.26Å; R123-V145 WeakPolarHBondContact CD-O 3.42Å; D142-V145 HydrophobicContact CB-CG2 3.8Å; D142-V145 PolarHBondContact O-N 3.4Å
146C53Low59.3Low68 Ų6884.4 Ų84.446%0.45943%0.433SS..PPolyproline II helixtrans-88146.1177.3-62.30000113.8V46 E50V46-C146 WeakPolarHBondContact CG1-SG 3.43Å; E50-C146 WeakPolarHBondContact OE1-CA 3.32Å
147Y58Low58.4Low28 Ų2886.1 Ų86.111%0.1144%0.441CS..PPolyproline II helixtrans-74.1139.2169.8-59.7-65.2000111V37 F38 E50 F54 R123 F124 V125V37-Y147 HydrophobicContact CG1-CE2 4.38Å; F38-Y147 PolarHBondContact O-OH 3.3Å; E50-Y147 HydrophobicContact CB-CD2 3.87Å; E50-Y147 HydrophobicContact CG-CD2 3.67Å; E50-Y147 HydrophobicContact CG-CG 4.3Å; E50-Y147 WeakPolarHBondContact OE1-CD2 3.29Å; E50-Y147 PolarHBondContact OE1-N 2.96Å; E50-Y147 VanDerWaalsContact OE2-CD2 3.28Å; E50-Y147 WeakPolarHBondContact OE2-CD2 3.49Å; E50-Y147 WeakPolarHBondContact OE2-CE2 3.26Å; F54-Y147 HydrophobicContact CE2-CD2 4.31Å; R123-Y147 WeakPolarHBondContact CA-OH 3.44Å; R123-Y147 WeakPolarHBondContact CB-OH 3.44Å; F124-Y147 WeakPolarHBondContact CA-OH 3.38Å; F124-Y147 PolarHBondContact N-OH 2.89Å; F124-Y147 PolarHBondContact O-OH 3.4Å; V125-Y147 HydrophobicContact CG2-CD1 4.14Å; V125-Y147 HydrophobicContact CG2-CE1 3.58Å; V125-Y147 HydrophobicContact CG2-CE2 4.07Å
148H57.4Low57.6Low141 Ų14183.2 Ų83.265%0.65344%0.437SS*.  trans-99.4106.7157.7-76.4-67.8000108.8T150 K151H148-T150 PolarHBondContact O-N 3Å; H148-K151 PolarHBondContact O-N 2.71Å
149I58.9Low56.9Low23 Ų2382.6 Ų82.612%0.11844%0.438CS..G310 helixtrans-56.5-19.6179.8-164.3154.1000113.6A53 F54 R57 F61 K151 V152A53-I149 HydrophobicContact CB-CD1 4.14Å; A53-I149 HydrophobicContact CB-CG2 4.48Å; A53-I149 WeakPolarHBondContact O-CD1 3.43Å; F54-I149 HydrophobicContact CB-CD1 4.38Å; F54-I149 HydrophobicContact CD1-CD1 3.51Å; F54-I149 HydrophobicContact CD1-CG1 4.23Å; F54-I149 HydrophobicContact CE1-CD1 3.82Å; F54-I149 HydrophobicContact CE1-CG1 4.03Å; F54-I149 HydrophobicContact CG-CD1 3.91Å; F54-I149 HydrophobicContact CZ-CD1 4.48Å; R57-I149 HydrophobicContact CB-CD1 4.4Å; R57-I149 HydrophobicContact CG-CD1 4.42Å; F61-I149 HydrophobicContact CE2-CD1 4.3Å; F61-I149 HydrophobicContact CZ-CD1 4.47Å; I149-K151 PolarHBondContact O-N 2.88Å; I149-K151 VanDerWaalsContact O-N 3.16Å; I149-V152 PolarHBondContact O-N 3.18Å; I149-V152 VanDerWaalsContact O-N 3.17Å
150T52.3Low56.4Low114 Ų11484.3 Ų84.370%0.69944%0.443SS*.G310 helixtrans-65.1-13.2176.147.60000114H148H148-T150 PolarHBondContact O-N 3Å
151K53.3Low56Low185 Ų18590.8 Ų90.880%0.80448%0.476SS*.G310 helixtrans-98.6-1.8176.6-65.3-171.9177.6-178.10113.9H148 I149H148-K151 PolarHBondContact O-N 2.71Å; I149-K151 PolarHBondContact O-N 2.88Å; I149-K151 VanDerWaalsContact O-N 3.16Å
152V54.9Low56.2Low59 Ų5985.5 Ų85.536%0.35845%0.447SS..  trans-110.90179.9-173.60000109.2L35 F54 V125 I149L35-V152 HydrophobicContact CD1-CG1 3.95Å; L35-V152 HydrophobicContact CD2-CG1 3.83Å; F54-V152 HydrophobicContact CE1-CG1 4.33Å; F54-V152 HydrophobicContact CZ-CG2 4.47Å; V125-V152 HydrophobicContact CG1-CG1 4.39Å; I149-V152 PolarHBondContact O-N 3.18Å; I149-V152 VanDerWaalsContact O-N 3.17Å

Retrieved 152 of 152 residues in 142.5 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).