A0A077Z8U8_TRITR Loading...

Mitochondrial inner membrane protease subunit

AlphaFold DB , UniProt , Accession A0A077Z8U8, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 105 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M93.7Very high93.9Very high39 Ų3967.5 Ų67.519%0.19239%0.393CS..  029.20-83.3-66.1-73.600111.7T4 I5 I24 C38 R40 D68M1-T4 PolarHBondContact O-N 3.12Å; M1-T4 VanDerWaalsContact O-N 3.12Å; M1-I5 CarbonylContact C-O 3.58Å; M1-I5 HydrophobicContact CB-CB 3.64Å; M1-I5 HydrophobicContact CB-CD1 4.18Å; M1-I5 HydrophobicContact CB-CG1 4.21Å; M1-I5 HydrophobicContact CB-CG2 4.33Å; M1-I5 PolarHBondContact O-N 3.47Å; M1-I24 HydrophobicContact CE-CD1 4.15Å; M1-I24 HydrophobicContact CE-CG1 4.2Å; M1-I24 HydrophobicContact CE-CG2 4.08Å; M1-C38 HydrophobicContact CG-CB 4.46Å; M1-C38 WeakPolarHBondContact CG-O 3.38Å; M1-R40 HydrophobicContact CE-CB 4.11Å; M1-D68 HydrophobicContact CE-CB 4.22Å; M1-D68 VanDerWaalsContact CE-CG 3.42Å; M1-D68 WeakPolarHBondContact CE-OD2 3.32Å; M1-D68 HydrophobicContact SD-CB 4.31Å; M1-D68 PolarHBondContact SD-N 3.36Å; M1-D68 VanDerWaalsContact SD-N 3.42Å
2M92.4Very high93.9Very high96 Ų9669.3 Ų69.347%0.47340%0.398SS..THydrogen-bonded Turntrans-66.9148.9177-67.7-168.3-69.100111.2I5 D68 N69M2-I5 WeakPolarHBondContact CA-O 3.46Å; M2-I5 PolarHBondContact N-O 2.94Å; M2-D68 CarbonylContact O-C 3.2Å; M2-N69 WeakPolarHBondContact O-CA 3.46Å; M2-N69 WeakPolarHBondContact O-CB 3.32Å; M2-N69 PolarHBondContact O-N 2.82Å
3P92.1Very high94Very high108 Ų10869.8 Ų69.870%0.70140%0.398SS*.THydrogen-bonded Turncis-81.5-11.3-0.233.8-35.6000113.9I5P3-I5 PolarHBondContact O-N 2.73Å
4T93.2Very high93.8Very high42 Ų4273.9 Ų73.926%0.25841%0.409SS..THydrogen-bonded Turntrans-60.8-46.1-173-50.80000112.8M1 I24 D68 R94 V104M1-T4 PolarHBondContact O-N 3.12Å; M1-T4 VanDerWaalsContact O-N 3.12Å; T4-I24 HydrophobicContact CG2-CD1 3.91Å; T4-D68 WeakPolarHBondContact CB-OD2 3.43Å; T4-D68 PolarHBondContact OG1-OD2 3.35Å; T4-R94 PolarHBondContact O-NH2 3.37Å; T4-V104 HydrophobicContact CG2-CG1 3.98Å
5I92.9Very high93.2Very high15 Ų1575.4 Ų75.48%0.07743%0.427CS..SBendtrans-124.9130.6179.5-62.6176.3000108.5M1 M2 P3 D9 F11 I24M1-I5 CarbonylContact C-O 3.58Å; M1-I5 HydrophobicContact CB-CB 3.64Å; M1-I5 HydrophobicContact CB-CD1 4.18Å; M1-I5 HydrophobicContact CB-CG1 4.21Å; M1-I5 HydrophobicContact CB-CG2 4.33Å; M1-I5 PolarHBondContact O-N 3.47Å; M2-I5 WeakPolarHBondContact CA-O 3.46Å; M2-I5 PolarHBondContact N-O 2.94Å; P3-I5 PolarHBondContact O-N 2.73Å; I5-D9 HydrophobicContact CG2-CB 4.22Å; I5-F11 HydrophobicContact CB-CE2 4.43Å; I5-F11 HydrophobicContact CB-CZ 3.99Å; I5-F11 HydrophobicContact CD1-CE1 4.25Å; I5-F11 HydrophobicContact CD1-CE2 4Å; I5-F11 HydrophobicContact CD1-CZ 3.71Å; I5-F11 HydrophobicContact CG1-CE1 4.15Å; I5-F11 HydrophobicContact CG1-CE2 4.19Å; I5-F11 HydrophobicContact CG1-CZ 3.52Å; I5-F11 HydrophobicContact CG2-CE2 3.53Å; I5-F11 HydrophobicContact CG2-CZ 3.52Å; I5-I24 HydrophobicContact CD1-CD1 4.08Å; I5-I24 HydrophobicContact CD1-CG2 3.98Å
6Q93.3Very high92.1Very high87 Ų8773.5 Ų73.541%0.40742%0.417SS..  trans-103.9154.5178.5-61.2179.416.400110.3G8 D9 K100Q6-G8 PolarHBondContact O-N 3.05Å; Q6-D9 PolarHBondContact N-OD2 2.94Å; Q6-D9 VanDerWaalsContact N-OD2 3.13Å; Q6-D9 WeakPolarHBondContact O-CB 3.11Å; Q6-D9 PolarHBondContact O-N 2.93Å; Q6-D9 VanDerWaalsContact O-N 3.11Å; Q6-K100 VanDerWaalsContact NE2-NZ 3.17Å
7D93.5Very high90.6Very high155 Ų15575.5 Ų75.583%0.82943%0.431SS*.THydrogen-bonded Turntrans-62.6131.3176.7-65.2-13.7000109.3
8G94.1Very high90.1Very high61 Ų6179.2 Ų79.263%0.62945%0.45SS*.THydrogen-bonded Turntrans92-7.2-174.300000115.3Q6Q6-G8 PolarHBondContact O-N 3.05Å
9D95.7Very high89.9Confident22 Ų2276 Ų7612%0.11843%0.431CS..  trans-61.3143168.3-74.9-2.3000110.5I5 Q6 F11 R94 W96 P97I5-D9 HydrophobicContact CG2-CB 4.22Å; Q6-D9 PolarHBondContact N-OD2 2.94Å; Q6-D9 VanDerWaalsContact N-OD2 3.13Å; Q6-D9 WeakPolarHBondContact O-CB 3.11Å; Q6-D9 PolarHBondContact O-N 2.93Å; Q6-D9 VanDerWaalsContact O-N 3.11Å; D9-F11 HydrophobicContact CB-CD2 4.42Å; D9-F11 HydrophobicContact CB-CE1 4.3Å; D9-F11 HydrophobicContact CB-CE2 3.4Å; D9-F11 VanDerWaalsContact CB-CE2 3.4Å; D9-F11 HydrophobicContact CB-CZ 3.33Å; D9-F11 WeakPolarHBondContact OD2-CZ 3.35Å; D9-R94 IonicContact OD1-NE 2.84Å; D9-R94 IonicContact OD2-CZ 3.42Å; D9-R94 VanDerWaalsContact OD2-CZ 3.25Å; D9-R94 IonicContact OD2-NE 2.89Å; D9-R94 PolarHBondContact OD2-NE 2.81Å; D9-R94 IonicContact OD2-NH2 3.76Å; D9-R94 PolarHBondContact OD2-NH2 2.81Å; D9-W96 WeakPolarHBondContact CA-O 3.33Å; D9-P97 WeakPolarHBondContact OD1-CD 3.49Å
10V95.8Very high90Very high75 Ų7576.4 Ų76.446%0.45544%0.435SS..EExtended strand (participates in β ladder)trans-117.6136.1176-175.10000109.3V95 W96V10-V95 HydrophobicContact CB-CG2 3.73Å; V10-V95 HydrophobicContact CG1-CG2 3.55Å; V10-V95 VanDerWaalsContact O-CG2 3.32Å; V10-V95 WeakPolarHBondContact O-CG2 3.29Å; V10-V95 PolarHBondContact O-N 2.87Å; V10-W96 HydrophobicContact CB-CB 3.87Å; V10-W96 HydrophobicContact CG2-CB 3.95Å; V10-W96 HydrophobicContact CG2-CG 4.46Å; V10-W96 PolarHBondContact N-O 2.81Å; V10-W96 PolarHBondContact O-N 3.25Å
11F95.7Very high90.1Very high43 Ų4376.6 Ų76.619%0.18944%0.441CS..EExtended strand (participates in β ladder)trans-128.1153.3-175.4-55.2-83.6000112.7I5 D9 V91 Y93 R94 V104I5-F11 HydrophobicContact CB-CE2 4.43Å; I5-F11 HydrophobicContact CB-CZ 3.99Å; I5-F11 HydrophobicContact CD1-CE1 4.25Å; I5-F11 HydrophobicContact CD1-CE2 4Å; I5-F11 HydrophobicContact CD1-CZ 3.71Å; I5-F11 HydrophobicContact CG1-CE1 4.15Å; I5-F11 HydrophobicContact CG1-CE2 4.19Å; I5-F11 HydrophobicContact CG1-CZ 3.52Å; I5-F11 HydrophobicContact CG2-CE2 3.53Å; I5-F11 HydrophobicContact CG2-CZ 3.52Å; D9-F11 HydrophobicContact CB-CD2 4.42Å; D9-F11 HydrophobicContact CB-CE1 4.3Å; D9-F11 HydrophobicContact CB-CE2 3.4Å; D9-F11 VanDerWaalsContact CB-CE2 3.4Å; D9-F11 HydrophobicContact CB-CZ 3.33Å; D9-F11 WeakPolarHBondContact OD2-CZ 3.35Å; F11-V91 HydrophobicContact CB-CG1 3.96Å; F11-V91 HydrophobicContact CD1-CG1 3.56Å; F11-V91 HydrophobicContact CE1-CG1 4.28Å; F11-V91 HydrophobicContact CG-CG1 3.8Å; F11-Y93 CarbonylContact C-O 3.49Å; F11-Y93 WeakPolarHBondContact CA-O 3.22Å; F11-R94 HydrophobicContact CD1-CB 3.83Å; F11-R94 HydrophobicContact CD1-CG 4.26Å; F11-R94 HydrophobicContact CE1-CB 3.68Å; F11-R94 HydrophobicContact CE1-CG 3.87Å; F11-V104 HydrophobicContact CD1-CG2 3.88Å; F11-V104 HydrophobicContact CE1-CG2 3.66Å
12I94.5Very high90.2Very high88 Ų8876 Ų7645%0.45145%0.445SS..EExtended strand (participates in β ladder)trans-88132.1162.4-64.6169.3000108.1V92 Y93 V95I12-V92 HydrophobicContact CB-CG2 4.18Å; I12-V92 HydrophobicContact CG2-CG2 3.87Å; I12-V92 VanDerWaalsContact O-CG2 3.29Å; I12-V92 WeakPolarHBondContact O-CG2 3.49Å; I12-V92 PolarHBondContact O-N 2.98Å; I12-Y93 HydrophobicContact CD1-CD1 4.5Å; I12-Y93 PolarHBondContact N-O 3.05Å; I12-V95 HydrophobicContact CD1-CG1 3.66Å; I12-V95 HydrophobicContact CG1-CG1 3.72Å
13L94.5Very high90.3Very high77 Ų7772.9 Ų72.940%0.40343%0.43SS..EExtended strand (participates in β ladder)trans-103.5135.4172.7-55.3-176.3000110V26 L90 V91L13-V26 HydrophobicContact CD1-CB 4.02Å; L13-V26 HydrophobicContact CD1-CG1 4.47Å; L13-V26 HydrophobicContact CD1-CG2 3.85Å; L13-V26 HydrophobicContact CD2-CG2 3.85Å; L13-L90 CarbonylContact C-O 3.45Å; L13-L90 VanDerWaalsContact CA-O 3.25Å; L13-L90 WeakPolarHBondContact CA-O 3.38Å; L13-V91 HydrophobicContact CD2-CB 4.27Å; L13-V91 HydrophobicContact CD2-CG2 3.59Å
14K92.2Very high90.4Very high126 Ų12667.9 Ų67.955%0.54840%0.398SS..EExtended strand (participates in β ladder)trans-96.2134.3167-175.3-174.7175-172.50108.9G89 L90 V92K14-G89 CarbonylContact O-C 3.38Å; K14-G89 VanDerWaalsContact O-CA 3.31Å; K14-G89 WeakPolarHBondContact O-CA 3.4Å; K14-L90 PolarHBondContact N-O 2.8Å; K14-L90 PolarHBondContact O-N 3.26Å; K14-V92 HydrophobicContact CB-CG1 3.69Å; K14-V92 HydrophobicContact CB-CG2 4.28Å; K14-V92 HydrophobicContact CD-CG1 4.48Å
15S85.1Confident90.6Very high97 Ų9765.9 Ų65.968%0.67839%0.386SS*.PPolyproline II helixtrans-57.2138.7172.9-170.70000110.8V17S15-V17 PolarHBondContact O-N 3.23Å
16V75.5Confident90.7Very high45 Ų4566.2 Ų66.227%0.27339%0.388SS..PPolyproline II helixtrans-75119.1-163.4-177.20000111.3N19 L87V16-N19 WeakPolarHBondContact CG1-OD1 3.44Å; V16-L87 HydrophobicContact CG1-CD1 4.2Å; V16-L87 HydrophobicContact CG2-CB 4.11Å
17V66.2Low90.8Very high108 Ų10862.1 Ų62.166%0.65537%0.369SS*.SBendtrans-142.4106.7161.8-136.40000106.5S15S15-V17 PolarHBondContact O-N 3.23Å
18N81.9Confident91Very high142 Ų14256.1 Ų56.176%0.75934%0.337SS*.  trans69.3108.5-178.6-47.9-39.7000114.9
19N86.2Confident91.1Very high18 Ų1853.4 Ų53.410%0.09631%0.308CS..  trans-98.5146.8170.4-65.1113.9000111V16 D23 V25 V41 I63 L87V16-N19 WeakPolarHBondContact CG1-OD1 3.44Å; N19-D23 VanDerWaalsContact CA-OD2 3.27Å; N19-D23 WeakPolarHBondContact CA-OD2 3.41Å; N19-V25 WeakPolarHBondContact ND2-CG1 3.41Å; N19-V41 HydrophobicContact CB-CG2 4.46Å; N19-I63 HydrophobicContact CB-CD1 3.93Å; N19-L87 WeakPolarHBondContact OD1-CD1 3.37Å
20T91.8Very high91.1Very high84 Ų8454.8 Ų54.852%0.51532%0.319SS..  trans-121.5157.9174.960.90000110.4G22 D23 V41T20-G22 PolarHBondContact O-N 2.99Å; T20-D23 PolarHBondContact N-OD2 2.73Å; T20-D23 WeakPolarHBondContact O-CB 3.34Å; T20-D23 PolarHBondContact O-N 2.9Å; T20-D23 VanDerWaalsContact O-N 3.15Å; T20-D23 PolarHBondContact OG1-OD1 2.73Å; T20-V41 WeakPolarHBondContact O-CB 3.5Å; T20-V41 WeakPolarHBondContact O-CG1 3.39Å
21S92.9Very high91.1Very high81 Ų8156.2 Ų56.257%0.56632%0.32SS*.THydrogen-bonded Turntrans-56.7132.8170.8-175.40000109.5I42S21-I42 PolarHBondContact OG-O 3.04Å
22G93.8Very high91.1Very high26 Ų2658.4 Ų58.427%0.26833%0.331SS..THydrogen-bonded Turntrans104.4-28-173.900000113.9T20 R40 V41T20-G22 PolarHBondContact O-N 2.99Å; G22-R40 WeakPolarHBondContact O-CG 3.37Å; G22-R40 PolarHBondContact O-NH1 2.95Å; G22-V41 PolarHBondContact N-O 2.69Å
23D95Very high90.8Very high31 Ų3158.6 Ų58.617%0.16634%0.338CS..  trans-57.4144.6-178.7-77.4-16.5000112.7N19 T20 V25 R40 V41 L90N19-D23 VanDerWaalsContact CA-OD2 3.27Å; N19-D23 WeakPolarHBondContact CA-OD2 3.41Å; T20-D23 PolarHBondContact N-OD2 2.73Å; T20-D23 WeakPolarHBondContact O-CB 3.34Å; T20-D23 PolarHBondContact O-N 2.9Å; T20-D23 VanDerWaalsContact O-N 3.15Å; T20-D23 PolarHBondContact OG1-OD1 2.73Å; D23-V25 HydrophobicContact CB-CG1 4.39Å; D23-R40 CarbonylContact O-C 3.57Å; D23-R40 WeakPolarHBondContact O-CA 3.09Å; D23-V41 HydrophobicContact CB-CB 4.25Å; D23-V41 HydrophobicContact CB-CG2 3.88Å; D23-V41 WeakPolarHBondContact O-CG2 3.5Å; D23-V41 PolarHBondContact O-N 3.1Å; D23-L90 HydrophobicContact CB-CD1 3.51Å; D23-L90 VanDerWaalsContact CG-CD1 3.47Å
24I95.7Very high90.9Very high3 Ų362.6 Ų62.62%0.01536%0.36CS..EExtended strand (participates in β ladder)trans-99.8123.1167.7-55.8176.6000108.8M1 T4 I5 C38 K39 V91 V104M1-I24 HydrophobicContact CE-CD1 4.15Å; M1-I24 HydrophobicContact CE-CG1 4.2Å; M1-I24 HydrophobicContact CE-CG2 4.08Å; T4-I24 HydrophobicContact CG2-CD1 3.91Å; I5-I24 HydrophobicContact CD1-CD1 4.08Å; I5-I24 HydrophobicContact CD1-CG2 3.98Å; I24-C38 VanDerWaalsContact CG2-SG 3.54Å; I24-K39 WeakPolarHBondContact CA-O 3.34Å; I24-V91 HydrophobicContact CB-CB 4.04Å; I24-V91 HydrophobicContact CB-CG2 4.26Å; I24-V91 HydrophobicContact CG2-CB 4.09Å; I24-V91 HydrophobicContact CG2-CG2 3.78Å; I24-V91 WeakPolarHBondContact O-CB 3.41Å; I24-V91 PolarHBondContact O-N 2.85Å; I24-V104 HydrophobicContact CD1-CG1 3.63Å
25V96.2Very high91Very high0 Ų062.9 Ų62.90%036%0.358CS..EExtended strand (participates in β ladder)trans-121.4151.9-176.1-62.40000111.6N19 D23 C38 K39 V41 L65 L87 G89 L90N19-V25 WeakPolarHBondContact ND2-CG1 3.41Å; D23-V25 HydrophobicContact CB-CG1 4.39Å; V25-C38 WeakPolarHBondContact O-CA 3.4Å; V25-K39 PolarHBondContact N-O 3.13Å; V25-K39 PolarHBondContact O-N 3.47Å; V25-V41 HydrophobicContact CG1-CG2 3.86Å; V25-V41 HydrophobicContact CG2-CG2 4.05Å; V25-L65 HydrophobicContact CG2-CD1 4.03Å; V25-L65 HydrophobicContact CG2-CD2 3.57Å; V25-L65 HydrophobicContact CG2-CG 4.48Å; V25-L87 HydrophobicContact CB-CD2 4.42Å; V25-L87 HydrophobicContact CG2-CD2 4.01Å; V25-G89 CarbonylContact C-O 3.59Å; V25-G89 WeakPolarHBondContact CA-O 3.27Å; V25-L90 HydrophobicContact CG1-CD1 4.33Å
26V96Very high91.6Very high22 Ų2265.4 Ų65.413%0.13335%0.353CS..EExtended strand (participates in β ladder)trans-100.6131.4163.9177.80000108.5L13 Y36 I37 C38 K88 G89 V91L13-V26 HydrophobicContact CD1-CB 4.02Å; L13-V26 HydrophobicContact CD1-CG1 4.47Å; L13-V26 HydrophobicContact CD1-CG2 3.85Å; L13-V26 HydrophobicContact CD2-CG2 3.85Å; V26-Y36 HydrophobicContact CG1-CD1 3.82Å; V26-Y36 HydrophobicContact CG1-CG 4.47Å; V26-I37 CarbonylContact C-O 3.51Å; V26-I37 VanDerWaalsContact CA-O 3.26Å; V26-I37 WeakPolarHBondContact CA-O 3.29Å; V26-C38 HydrophobicContact CG2-CB 4.36Å; V26-K88 HydrophobicContact CG1-CB 4.4Å; V26-K88 PolarHBondContact O-N 3.34Å; V26-G89 PolarHBondContact N-O 3.15Å; V26-G89 PolarHBondContact O-N 3.33Å; V26-V91 HydrophobicContact CG2-CG2 4.29Å
27S95.5Very high92.6Very high1 Ų164.1 Ų64.11%0.00735%0.345CS..EExtended strand (participates in β ladder)trans-136.4167.8174.778.80000110.8Y36 I37 L86S27-Y36 CarbonylContact O-C 3.55Å; S27-Y36 WeakPolarHBondContact O-CA 3.19Å; S27-I37 PolarHBondContact N-O 3.16Å; S27-I37 PolarHBondContact O-N 3.39Å; S27-I37 WeakPolarHBondContact OG-CD1 3.3Å; S27-I37 WeakPolarHBondContact OG-CG1 3.5Å; S27-L86 CarbonylContact C-O 3.5Å; S27-L86 WeakPolarHBondContact CA-O 3.12Å; S27-L86 WeakPolarHBondContact CB-O 3.14Å
28L96.6Very high94Very high28 Ų2860.9 Ų60.915%0.14733%0.326CS..EExtended strand (participates in β ladder)trans-73.4148.1161.2-65.7173.3000109.8R35 Y36 L86 K88L28-R35 CarbonylContact C-O 3.58Å; L28-Y36 HydrophobicContact CD2-CD1 3.95Å; L28-Y36 HydrophobicContact CD2-CD2 4.43Å; L28-Y36 HydrophobicContact CD2-CE1 3.8Å; L28-Y36 HydrophobicContact CD2-CE2 4.26Å; L28-Y36 HydrophobicContact CD2-CG 4.28Å; L28-L86 HydrophobicContact CB-CB 4.42Å; L28-L86 HydrophobicContact CB-CD2 4.35Å; L28-L86 PolarHBondContact N-O 2.85Å; L28-K88 VanDerWaalsContact CD1-CE 3.42Å; L28-K88 VanDerWaalsContact CG-CE 3.47Å; L28-K88 HydrophobicContact CG-CG 4.47Å
29C96.3Very high94.7Very high5 Ų555.3 Ų55.33%0.03430%0.295CS..  trans-68.9127.6171.7-173.50000109.2E31 E32 R35 I37C29-E31 PolarHBondContact O-N 2.79Å; C29-E32 HydrophobicContact CB-CB 3.96Å; C29-E32 WeakPolarHBondContact CB-O 3.45Å; C29-E32 CarbonylContact O-C 3.41Å; C29-E32 PolarHBondContact O-N 2.81Å; C29-R35 HydrophobicContact CB-CB 4.12Å; C29-R35 WeakPolarHBondContact CB-O 3.35Å; C29-R35 PolarHBondContact N-O 3.11Å; C29-I37 HydrophobicContact CB-CG2 3.97Å
30P95.6Very high95.2Very high51 Ų5156.3 Ų56.333%0.33130%0.298SS..SBendtrans-60.3-31.3178.2-2433.8000113.9Y79 V82 L86P30-Y79 HydrophobicContact CG-CD2 3.95Å; P30-Y79 HydrophobicContact CG-CE2 3.9Å; P30-V82 HydrophobicContact CG-CG1 4.19Å; P30-V82 HydrophobicContact CG-CG2 3.89Å; P30-L86 HydrophobicContact CB-CD1 4.21Å; P30-L86 HydrophobicContact CG-CD1 4.1Å
31E95.9Very high95.4Very high104 Ų10452.3 Ų52.349%0.48627%0.273SS..SBendtrans-95.4-16.9-177.6-61.6-176.9153.100112.9C29 Y74 Y79C29-E31 PolarHBondContact O-N 2.79Å; E31-Y74 PolarHBondContact OE1-OH 3.06Å; E31-Y74 WeakPolarHBondContact OE2-CE1 3.45Å; E31-Y74 VanDerWaalsContact OE2-CZ 3.28Å; E31-Y74 PolarHBondContact OE2-OH 2.78Å; E31-Y79 WeakPolarHBondContact OE1-CB 3.39Å
32E95.4Very high95.5Very high89 Ų8950.6 Ų50.642%0.41626%0.257SS..  trans-133.288.6-178.8-68.2179.5-113.800110.4C29 N34 R35C29-E32 HydrophobicContact CB-CB 3.96Å; C29-E32 WeakPolarHBondContact CB-O 3.45Å; C29-E32 CarbonylContact O-C 3.41Å; C29-E32 PolarHBondContact O-N 2.81Å; E32-N34 PolarHBondContact O-N 2.76Å; E32-R35 HydrophobicContact CB-CB 3.83Å; E32-R35 WeakPolarHBondContact O-CB 3.41Å; E32-R35 PolarHBondContact O-N 3.06Å; E32-R35 IonicContact OE1-CZ 2.76Å; E32-R35 IonicContact OE1-NH1 2.94Å; E32-R35 PolarHBondContact OE1-NH1 3.31Å; E32-R35 VanDerWaalsContact OE2-CD 3.24Å; E32-R35 WeakPolarHBondContact OE2-CD 3.48Å; E32-R35 IonicContact OE2-NH1 3.25Å
33P89.5Confident95.5Very high93 Ų9349.6 Ų49.660%0.60425%0.246SC*.THydrogen-bonded Turntrans-60.1-20.2-167.2-27.935.4000116.3
34N94.8Very high95.5Very high161 Ų16149.7 Ų49.786%0.86125%0.248SC*.THydrogen-bonded Turntrans-97.13.1179.8-65.3-37.1000113.4E32E32-N34 PolarHBondContact O-N 2.76Å
35R96.3Very high95.5Very high132 Ų13253.3 Ų53.350%0.49827%0.265SS..  trans-107.5124.2-176.6-175.6175.9178.2-175.44110.5L28 C29 E32L28-R35 CarbonylContact C-O 3.58Å; C29-R35 HydrophobicContact CB-CB 4.12Å; C29-R35 WeakPolarHBondContact CB-O 3.35Å; C29-R35 PolarHBondContact N-O 3.11Å; E32-R35 HydrophobicContact CB-CB 3.83Å; E32-R35 WeakPolarHBondContact O-CB 3.41Å; E32-R35 PolarHBondContact O-N 3.06Å; E32-R35 IonicContact OE1-CZ 2.76Å; E32-R35 IonicContact OE1-NH1 2.94Å; E32-R35 PolarHBondContact OE1-NH1 3.31Å; E32-R35 VanDerWaalsContact OE2-CD 3.24Å; E32-R35 WeakPolarHBondContact OE2-CD 3.48Å; E32-R35 IonicContact OE2-NH1 3.25Å
36Y95.9Very high95.4Very high150 Ų15055 Ų5559%0.58828%0.283SS*.EExtended strand (participates in β ladder)trans-81.7141.9169.5-67.4-91.3000110.7V26 S27 L28 K88V26-Y36 HydrophobicContact CG1-CD1 3.82Å; V26-Y36 HydrophobicContact CG1-CG 4.47Å; S27-Y36 CarbonylContact O-C 3.55Å; S27-Y36 WeakPolarHBondContact O-CA 3.19Å; L28-Y36 HydrophobicContact CD2-CD1 3.95Å; L28-Y36 HydrophobicContact CD2-CD2 4.43Å; L28-Y36 HydrophobicContact CD2-CE1 3.8Å; L28-Y36 HydrophobicContact CD2-CE2 4.26Å; L28-Y36 HydrophobicContact CD2-CG 4.28Å; Y36-K88 HydrophobicContact CD1-CG 4.22Å; Y36-K88 HydrophobicContact CE1-CB 4.33Å; Y36-K88 HydrophobicContact CE1-CD 4.38Å; Y36-K88 HydrophobicContact CE1-CG 3.8Å
37I96.2Very high95.3Very high18 Ų1856 Ų569%0.09229%0.29CS..EExtended strand (participates in β ladder)trans-123.5145.9173.160.8171.9000109.7V26 S27 C29 K39 Y79V26-I37 CarbonylContact C-O 3.51Å; V26-I37 VanDerWaalsContact CA-O 3.26Å; V26-I37 WeakPolarHBondContact CA-O 3.29Å; S27-I37 PolarHBondContact N-O 3.16Å; S27-I37 PolarHBondContact O-N 3.39Å; S27-I37 WeakPolarHBondContact OG-CD1 3.3Å; S27-I37 WeakPolarHBondContact OG-CG1 3.5Å; C29-I37 HydrophobicContact CB-CG2 3.97Å; I37-K39 HydrophobicContact CD1-CG 4.18Å; I37-K39 HydrophobicContact CG1-CG 4.47Å; I37-Y79 WeakPolarHBondContact CD1-OH 3.36Å
38C96Very high95.2Very high39 Ų3961.2 Ų61.226%0.26432%0.317SS..EExtended strand (participates in β ladder)trans-117.1120.4173.3178.80000108.5M1 I24 V25 V26M1-C38 HydrophobicContact CG-CB 4.46Å; M1-C38 WeakPolarHBondContact CG-O 3.38Å; I24-C38 VanDerWaalsContact CG2-SG 3.54Å; V25-C38 WeakPolarHBondContact O-CA 3.4Å; V26-C38 HydrophobicContact CG2-CB 4.36Å
39K96.9Very high94.9Very high25 Ų2560 Ų6011%0.10931%0.311CS..EExtended strand (participates in β ladder)trans-145.5159.9-172.1-60.5-64.3179.6-172.10111I24 V25 I37 L65 S73 Y74 D75I24-K39 WeakPolarHBondContact CA-O 3.34Å; V25-K39 PolarHBondContact N-O 3.13Å; V25-K39 PolarHBondContact O-N 3.47Å; I37-K39 HydrophobicContact CD1-CG 4.18Å; I37-K39 HydrophobicContact CG1-CG 4.47Å; K39-L65 HydrophobicContact CB-CB 3.75Å; K39-L65 HydrophobicContact CB-CD1 4.45Å; K39-L65 HydrophobicContact CG-CB 4.23Å; K39-S73 PolarHBondContact NZ-OG 3.11Å; K39-Y74 VanDerWaalsContact CE-O 3.22Å; K39-Y74 WeakPolarHBondContact CE-O 3.32Å; K39-Y74 PolarHBondContact NZ-O 2.96Å; K39-D75 HydrophobicContact CD-CB 3.98Å
40R96.4Very high94.2Very high39 Ų3962 Ų6215%0.14732%0.324CS..EExtended strand (participates in β ladder)trans-89.9137.1172.3-169173.4-62.2-84.24.7111M1 G22 D23 I42 L65 E66 D68 A105M1-R40 HydrophobicContact CE-CB 4.11Å; G22-R40 WeakPolarHBondContact O-CG 3.37Å; G22-R40 PolarHBondContact O-NH1 2.95Å; D23-R40 CarbonylContact O-C 3.57Å; D23-R40 WeakPolarHBondContact O-CA 3.09Å; R40-I42 HydrophobicContact CB-CD1 4.42Å; R40-I42 HydrophobicContact CG-CD1 4.33Å; R40-I42 PolarHBondContact O-N 3.05Å; R40-L65 CarbonylContact O-C 3.58Å; R40-L65 WeakPolarHBondContact O-CA 3.44Å; R40-E66 WeakPolarHBondContact CB-O 3.32Å; R40-E66 PolarHBondContact N-O 2.94Å; R40-E66 PolarHBondContact O-N 2.92Å; R40-D68 IonicContact CZ-OD1 3.76Å; R40-D68 IonicContact CZ-OD2 3.57Å; R40-D68 IonicContact NE-OD1 2.78Å; R40-D68 PolarHBondContact NE-OD1 2.83Å; R40-D68 IonicContact NE-OD2 3.47Å; R40-D68 PolarHBondContact NE-OD2 2.85Å; R40-D68 IonicContact NH2-OD1 3.5Å; R40-D68 IonicContact NH2-OD2 3.56Å; R40-D68 PolarHBondContact NH2-OD2 2.83Å; R40-A105 PolarHBondContact NH1-O 3.28Å; R40-A105 PolarHBondContact NH1-OXT 2.96Å; R40-A105 PolarHBondContact NH2-O 2.94Å
41V95.7Very high93.2Very high0 Ų065.3 Ų65.30%035%0.345CS..EExtended strand (participates in β ladder)trans-71.2116.3169.7-178.90000108.2N19 T20 G22 D23 V25 V44 I63 L65N19-V41 HydrophobicContact CB-CG2 4.46Å; T20-V41 WeakPolarHBondContact O-CB 3.5Å; T20-V41 WeakPolarHBondContact O-CG1 3.39Å; G22-V41 PolarHBondContact N-O 2.69Å; D23-V41 HydrophobicContact CB-CB 4.25Å; D23-V41 HydrophobicContact CB-CG2 3.88Å; D23-V41 WeakPolarHBondContact O-CG2 3.5Å; D23-V41 PolarHBondContact O-N 3.1Å; V25-V41 HydrophobicContact CG1-CG2 3.86Å; V25-V41 HydrophobicContact CG2-CG2 4.05Å; V41-V44 HydrophobicContact CG1-CG1 3.85Å; V41-I63 HydrophobicContact CB-CD1 4.15Å; V41-I63 HydrophobicContact CG1-CD1 3.6Å; V41-I63 HydrophobicContact CG1-CG1 3.78Å; V41-I63 HydrophobicContact CG2-CD1 3.46Å; V41-I63 VanDerWaalsContact CG2-CD1 3.46Å; V41-I63 HydrophobicContact CG2-CG1 4.3Å; V41-L65 HydrophobicContact CB-CD2 4.44Å; V41-L65 HydrophobicContact CG2-CD2 3.82Å
42I95.4Very high92.4Very high46 Ų4667.8 Ų67.824%0.23636%0.359CS..EExtended strand (participates in β ladder)trans-95.8-42.3175.2-55.6-55.3000110.1S21 R40 P50 W64 E66S21-I42 PolarHBondContact OG-O 3.04Å; R40-I42 HydrophobicContact CB-CD1 4.42Å; R40-I42 HydrophobicContact CG-CD1 4.33Å; R40-I42 PolarHBondContact O-N 3.05Å; I42-P50 HydrophobicContact CG2-CG 4.13Å; I42-W64 PolarHBondContact N-O 3.23Å; I42-E66 HydrophobicContact CD1-CB 4.2Å; I42-E66 HydrophobicContact CG1-CB 3.65Å; I42-E66 HydrophobicContact CG1-CG 3.66Å
43A94.8Very high91.4Very high4 Ų465.3 Ų65.33%0.03335%0.346CS..EExtended strand (participates in β ladder)trans-142.2141.5-177.200000109.5V49 V58 W64A43-V49 HydrophobicContact CB-CG1 4.44Å; A43-V58 HydrophobicContact CB-CG2 3.78Å; A43-W64 HydrophobicContact CB-CB 3.87Å; A43-W64 PolarHBondContact O-N 2.76Å
44V95Very high90.8Very high33 Ų3368.4 Ų68.420%0.236%0.358CS..EExtended strand (participates in β ladder)trans-101.9171.2175.6-63.50000109.4V41 G46 S47 V58V41-V44 HydrophobicContact CG1-CG1 3.85Å; V44-G46 PolarHBondContact O-N 2.55Å; V44-S47 WeakPolarHBondContact CG2-OG 3.45Å; V44-S47 WeakPolarHBondContact O-CB 3.47Å; V44-S47 PolarHBondContact O-N 3.12Å; V44-S47 PolarHBondContact O-OG 2.86Å; V44-S47 VanDerWaalsContact O-OG 3.12Å; V44-V58 WeakPolarHBondContact O-CB 3.26Å
45E94.9Very high90.1Very high79 Ų7962 Ų6237%0.36933%0.33SS..THydrogen-bonded Turntrans-38.1131.5170.9172.4172.115800112.7S47 K60 G61 H62 Y84E45-S47 PolarHBondContact O-N 2.89Å; E45-K60 WeakPolarHBondContact OE1-CG 3.28Å; E45-G61 PolarHBondContact OE2-N 3.42Å; E45-H62 PolarHBondContact N-O 3.45Å; E45-Y84 HydrophobicContact CB-CE2 4.19Å
46G94.2Very high89.7Confident37 Ų3761 Ų6138%0.38133%0.326SS..THydrogen-bonded Turntrans77.7-8.3179.700000115.4V44 E57 V58V44-G46 PolarHBondContact O-N 2.55Å; G46-E57 WeakPolarHBondContact CA-OE1 3.32Å; G46-V58 PolarHBondContact N-O 2.74Å
47S94.5Very high89.6Confident42 Ų4259.7 Ų59.729%0.29433%0.325SS..PPolyproline II helixtrans-79.5148.6175.2-58.10000111.1V44 E45 E57 V58V44-S47 WeakPolarHBondContact CG2-OG 3.45Å; V44-S47 WeakPolarHBondContact O-CB 3.47Å; V44-S47 PolarHBondContact O-N 3.12Å; V44-S47 PolarHBondContact O-OG 2.86Å; V44-S47 VanDerWaalsContact O-OG 3.12Å; E45-S47 PolarHBondContact O-N 2.89Å; S47-E57 WeakPolarHBondContact O-CA 3.3Å; S47-V58 PolarHBondContact O-N 2.84Å
48I92.3Very high89.6Confident111 Ų11159 Ų5957%0.56932%0.322SS*.BIsolated β-bridgetrans-81.5125.1172.1-60.7-58.7000109.6G55 E57I48-G55 WeakPolarHBondContact CG2-O 3.41Å; I48-E57 HydrophobicContact CD1-CB 4.09Å; I48-E57 HydrophobicContact CD1-CG 4.41Å
49V90.1Very high89.5Confident2 Ų263.7 Ų63.71%0.01233%0.334CS..PPolyproline II helixtrans-72.4162.6176.7-53.80000111A43 F53 R56 V58 W64A43-V49 HydrophobicContact CB-CG1 4.44Å; V49-F53 HydrophobicContact CG2-CB 3.7Å; V49-R56 HydrophobicContact CG1-CG 4.44Å; V49-R56 HydrophobicContact CG2-CB 4.48Å; V49-R56 HydrophobicContact CG2-CG 3.6Å; V49-R56 WeakPolarHBondContact CG2-O 3.34Å; V49-R56 PolarHBondContact N-O 3.37Å; V49-V58 HydrophobicContact CG1-CG2 3.58Å; V49-W64 HydrophobicContact CB-CD2 4.25Å; V49-W64 HydrophobicContact CB-CE3 4.4Å; V49-W64 HydrophobicContact CG1-CB 4.33Å; V49-W64 HydrophobicContact CG1-CD2 3.61Å; V49-W64 HydrophobicContact CG1-CE3 3.51Å; V49-W64 HydrophobicContact CG1-CG 4.01Å; V49-W64 HydrophobicContact CG1-CZ3 4.01Å
50P81.7Confident89.5Confident47 Ų4770.8 Ų70.831%0.30537%0.365SS..PPolyproline II helixtrans-53.4147.4178.9-27.735.9000113.2I42 M52 F53I42-P50 HydrophobicContact CG2-CG 4.13Å; P50-M52 PolarHBondContact O-N 2.98Å; P50-F53 PolarHBondContact O-N 2.95Å
51P76.3Confident89.4Confident120 Ų12070.3 Ų70.378%0.77937%0.372SS*.G310 helixtrans-53.9-27.1-174.6-28.734.6000115.1F53 N54P51-F53 PolarHBondContact O-N 3.03Å; P51-N54 PolarHBondContact O-N 2.76Å; P51-N54 VanDerWaalsContact O-N 3.16Å
52M78.3Confident89.4Confident157 Ų15771.9 Ų71.977%0.77338%0.38SS*.G310 helixtrans-58.6-17.1175.9-168.6174.3177.800113.4P50P50-M52 PolarHBondContact O-N 2.98Å
53F74.8Confident89.4Confident36 Ų3669.7 Ų69.716%0.15837%0.368CS..G310 helixtrans-116.241.7177.8-57.1-74.7000112.1V49 P50 P51 G55 R56 W64 R77V49-F53 HydrophobicContact CG2-CB 3.7Å; P50-F53 PolarHBondContact O-N 2.95Å; P51-F53 PolarHBondContact O-N 3.03Å; F53-G55 PolarHBondContact O-N 2.99Å; F53-G55 VanDerWaalsContact O-N 3.13Å; F53-R56 PolarHBondContact O-N 3.45Å; F53-W64 HydrophobicContact CB-CH2 3.93Å; F53-W64 HydrophobicContact CB-CZ2 4Å; F53-W64 HydrophobicContact CD1-CH2 4.18Å; F53-W64 HydrophobicContact CD1-CZ2 4Å; F53-W64 HydrophobicContact CD2-CH2 4.48Å; F53-W64 AromaticContact CD2-CZ2 3.73Å; F53-W64 HydrophobicContact CD2-CZ2 3.73Å; F53-W64 HydrophobicContact CE2-CZ2 4.36Å; F53-W64 AromaticContact CG-CH2 3.9Å; F53-W64 HydrophobicContact CG-CH2 3.9Å; F53-W64 AromaticContact CG-CZ2 3.57Å; F53-W64 HydrophobicContact CG-CZ2 3.57Å; F53-R77 HydrophobicContact CD1-CB 4.42Å; F53-R77 HydrophobicContact CD2-CG 4.33Å; F53-R77 VanDerWaalsContact CE1-CA 3.47Å; F53-R77 HydrophobicContact CE1-CB 3.43Å; F53-R77 VanDerWaalsContact CE1-CB 3.43Å; F53-R77 HydrophobicContact CE1-CG 3.74Å; F53-R77 HydrophobicContact CE2-CB 4.12Å; F53-R77 HydrophobicContact CE2-CG 3.43Å; F53-R77 VanDerWaalsContact CE2-CG 3.43Å; F53-R77 HydrophobicContact CZ-CB 3.29Å; F53-R77 VanDerWaalsContact CZ-CD 3.43Å; F53-R77 HydrophobicContact CZ-CG 3.11Å
54N76.1Confident89.5Confident159 Ų15969.5 Ų69.585%0.8537%0.367SS*.THydrogen-bonded Turntrans60.915.3-179.8-64.7-11.2000115P51 R56P51-N54 PolarHBondContact O-N 2.76Å; P51-N54 VanDerWaalsContact O-N 3.16Å; N54-R56 PolarHBondContact O-N 2.64Å; N54-R56 VanDerWaalsContact O-N 3.1Å
55G80.9Confident89.6Confident26 Ų2668 Ų6827%0.26836%0.357SS..THydrogen-bonded Turntrans54.731.4-177.900000112.7I48 F53I48-G55 WeakPolarHBondContact CG2-O 3.41Å; F53-G55 PolarHBondContact O-N 2.99Å; F53-G55 VanDerWaalsContact O-N 3.13Å
56R87.5Confident89.6Confident111 Ų11164.8 Ų64.842%0.41934%0.342SS..PPolyproline II helixtrans-66.7151179.265.7174.3171.7-177.9-5.1111.4V49 F53 N54 W64 G80V49-R56 HydrophobicContact CG1-CG 4.44Å; V49-R56 HydrophobicContact CG2-CB 4.48Å; V49-R56 HydrophobicContact CG2-CG 3.6Å; V49-R56 WeakPolarHBondContact CG2-O 3.34Å; V49-R56 PolarHBondContact N-O 3.37Å; F53-R56 PolarHBondContact O-N 3.45Å; N54-R56 PolarHBondContact O-N 2.64Å; N54-R56 VanDerWaalsContact O-N 3.1Å; R56-W64 VanDerWaalsContact NH2-CH2 3.3Å; R56-G80 VanDerWaalsContact NH2-CA 3.31Å
57E93.8Very high89.7Confident123 Ų12363.1 Ų63.158%0.57533%0.325SS*.BIsolated β-bridgetrans-76.3138.1170.3-164.4179.3147.800110.2G46 S47 I48 R59G46-E57 WeakPolarHBondContact CA-OE1 3.32Å; S47-E57 WeakPolarHBondContact O-CA 3.3Å; I48-E57 HydrophobicContact CD1-CB 4.09Å; I48-E57 HydrophobicContact CD1-CG 4.41Å; E57-R59 PolarHBondContact O-N 2.85Å
58V95.5Very high89.8Confident2 Ų262.7 Ų62.71%0.01232%0.32CS..PPolyproline II helixtrans-67.5127.6172.41790000109.1A43 V44 G46 S47 V49 H62 W64 D81A43-V58 HydrophobicContact CB-CG2 3.78Å; V44-V58 WeakPolarHBondContact O-CB 3.26Å; G46-V58 PolarHBondContact N-O 2.74Å; S47-V58 PolarHBondContact O-N 2.84Å; V49-V58 HydrophobicContact CG1-CG2 3.58Å; V58-H62 HydrophobicContact CG1-CB 4.13Å; V58-H62 WeakPolarHBondContact CG1-O 3.25Å; V58-W64 HydrophobicContact CG2-CB 3.94Å; V58-D81 HydrophobicContact CG1-CB 4.2Å
59R95.2Very high89.9Confident138 Ų13859.6 Ų59.652%0.52130%0.304SS..PPolyproline II helixtrans-62.5153.6-174.4-63.8178.2-70.6169.7-1111.5E57 G61 H62 D81E57-R59 PolarHBondContact O-N 2.85Å; R59-G61 PolarHBondContact O-N 2.79Å; R59-H62 HydrophobicContact CB-CB 4.24Å; R59-H62 PolarHBondContact NH2-CD2 3.01Å; R59-H62 PolarHBondContact NH2-NE2 3.39Å; R59-H62 WeakPolarHBondContact O-CB 3.18Å; R59-H62 PolarHBondContact O-N 2.8Å; R59-D81 VanDerWaalsContact CB-OD2 3.26Å; R59-D81 WeakPolarHBondContact CB-OD2 3.36Å; R59-D81 VanDerWaalsContact CG-OD2 3.28Å; R59-D81 WeakPolarHBondContact CG-OD2 3.49Å; R59-D81 IonicContact CZ-OD1 3.73Å; R59-D81 IonicContact CZ-OD2 3.19Å; R59-D81 PolarHBondContact N-OD2 3.11Å; R59-D81 VanDerWaalsContact NE-CG 3.35Å; R59-D81 IonicContact NE-OD1 3.88Å; R59-D81 PolarHBondContact NE-OD1 2.68Å; R59-D81 IonicContact NE-OD2 3.32Å; R59-D81 PolarHBondContact NE-OD2 3.13Å; R59-D81 IonicContact NH2-OD1 2.79Å; R59-D81 PolarHBondContact NH2-OD1 3.37Å; R59-D81 IonicContact NH2-OD2 2.68Å
60K95.7Very high90Very high174 Ų17463.6 Ų63.676%0.75732%0.322SS*.THydrogen-bonded Turntrans-53.1134.9167.9179.2160.2-173.1-179.50111.2E45 H62E45-K60 WeakPolarHBondContact OE1-CG 3.28Å; K60-H62 VanDerWaalsContact C-N 3.26Å; K60-H62 PolarHBondContact O-N 2.95Å; K60-H62 PolarHBondContact O-ND1 3.43Å
61G95.1Very high90.6Very high30 Ų3071 Ų7131%0.30935%0.349SS..THydrogen-bonded Turntrans74.99.6-176.800000114.7E45 R59 P83 Y84E45-G61 PolarHBondContact OE2-N 3.42Å; R59-G61 PolarHBondContact O-N 2.79Å; G61-P83 WeakPolarHBondContact O-CA 3.37Å; G61-Y84 VanDerWaalsContact O-CD2 3.32Å; G61-Y84 WeakPolarHBondContact O-CD2 3.26Å; G61-Y84 PolarHBondContact O-N 3.37Å
62H95.8Very high91.4Very high33 Ų3370.2 Ų70.215%0.15335%0.345CS..EExtended strand (participates in β ladder)trans-125.1166.1-177-64.766.1000113.4E45 V58 R59 K60 D81 V82 Y84E45-H62 PolarHBondContact N-O 3.45Å; V58-H62 HydrophobicContact CG1-CB 4.13Å; V58-H62 WeakPolarHBondContact CG1-O 3.25Å; R59-H62 HydrophobicContact CB-CB 4.24Å; R59-H62 PolarHBondContact NH2-CD2 3.01Å; R59-H62 PolarHBondContact NH2-NE2 3.39Å; R59-H62 WeakPolarHBondContact O-CB 3.18Å; R59-H62 PolarHBondContact O-N 2.8Å; K60-H62 VanDerWaalsContact C-N 3.26Å; K60-H62 PolarHBondContact O-N 2.95Å; K60-H62 PolarHBondContact O-ND1 3.43Å; H62-D81 HydrophobicContact CB-CB 3.94Å; H62-D81 WeakPolarHBondContact CB-OD2 3.35Å; H62-D81 IonicContact CD2-OD2 2.77Å; H62-D81 IonicContact CG-OD2 2.94Å; H62-V82 CarbonylContact C-O 3.49Å; H62-V82 WeakPolarHBondContact CA-O 3.47Å; H62-V82 WeakPolarHBondContact CB-O 3.41Å; H62-Y84 VanDerWaalsContact O-CE2 3.3Å; H62-Y84 WeakPolarHBondContact O-CE2 3.34Å
63I95.8Very high92.2Very high0 Ų063.6 Ų63.60%032%0.315CS..EExtended strand (participates in β ladder)trans-139.7144.3-179.8-166.9169.6000110.4N19 V41 L65 D81 V82 Y84 L87N19-I63 HydrophobicContact CB-CD1 3.93Å; V41-I63 HydrophobicContact CB-CD1 4.15Å; V41-I63 HydrophobicContact CG1-CD1 3.6Å; V41-I63 HydrophobicContact CG1-CG1 3.78Å; V41-I63 HydrophobicContact CG2-CD1 3.46Å; V41-I63 VanDerWaalsContact CG2-CD1 3.46Å; V41-I63 HydrophobicContact CG2-CG1 4.3Å; I63-L65 HydrophobicContact CD1-CD2 4.05Å; I63-L65 HydrophobicContact CG1-CD2 3.98Å; I63-L65 HydrophobicContact CG2-CD1 4.32Å; I63-L65 HydrophobicContact CG2-CD2 3.99Å; I63-L65 HydrophobicContact CG2-CG 4.02Å; I63-D81 WeakPolarHBondContact O-CA 3.21Å; I63-V82 HydrophobicContact CG2-CB 4.12Å; I63-V82 WeakPolarHBondContact CG2-O 3.23Å; I63-V82 PolarHBondContact N-O 3.04Å; I63-V82 PolarHBondContact O-N 3.5Å; I63-Y84 HydrophobicContact CB-CD1 4.36Å; I63-Y84 HydrophobicContact CB-CE1 3.91Å; I63-Y84 HydrophobicContact CD1-CE1 3.93Å; I63-Y84 HydrophobicContact CG1-CE1 4.34Å; I63-L87 HydrophobicContact CD1-CD1 4.25Å; I63-L87 HydrophobicContact CG2-CD1 4.4Å; I63-L87 HydrophobicContact CG2-CD2 4.18Å
64W96.1Very high93.1Very high0 Ų067.5 Ų67.50%033%0.329CS..EExtended strand (participates in β ladder)trans-97.4119.3175.8-167.4-84.7000111.1I42 A43 V49 F53 R56 V58 E66 S76 R77 D81I42-W64 PolarHBondContact N-O 3.23Å; A43-W64 HydrophobicContact CB-CB 3.87Å; A43-W64 PolarHBondContact O-N 2.76Å; V49-W64 HydrophobicContact CB-CD2 4.25Å; V49-W64 HydrophobicContact CB-CE3 4.4Å; V49-W64 HydrophobicContact CG1-CB 4.33Å; V49-W64 HydrophobicContact CG1-CD2 3.61Å; V49-W64 HydrophobicContact CG1-CE3 3.51Å; V49-W64 HydrophobicContact CG1-CG 4.01Å; V49-W64 HydrophobicContact CG1-CZ3 4.01Å; F53-W64 HydrophobicContact CB-CH2 3.93Å; F53-W64 HydrophobicContact CB-CZ2 4Å; F53-W64 HydrophobicContact CD1-CH2 4.18Å; F53-W64 HydrophobicContact CD1-CZ2 4Å; F53-W64 HydrophobicContact CD2-CH2 4.48Å; F53-W64 AromaticContact CD2-CZ2 3.73Å; F53-W64 HydrophobicContact CD2-CZ2 3.73Å; F53-W64 HydrophobicContact CE2-CZ2 4.36Å; F53-W64 AromaticContact CG-CH2 3.9Å; F53-W64 HydrophobicContact CG-CH2 3.9Å; F53-W64 AromaticContact CG-CZ2 3.57Å; F53-W64 HydrophobicContact CG-CZ2 3.57Å; R56-W64 VanDerWaalsContact NH2-CH2 3.3Å; V58-W64 HydrophobicContact CG2-CB 3.94Å; W64-E66 PolarHBondContact NE1-OE1 2.8Å; W64-S76 VanDerWaalsContact CH2-O 3.24Å; W64-S76 WeakPolarHBondContact CH2-O 3.39Å; W64-S76 WeakPolarHBondContact CZ2-O 3.33Å; W64-R77 HydrophobicContact CZ2-CG 4.38Å; W64-D81 HydrophobicContact CE3-CB 4.04Å
65L96.1Very high94.1Very high0 Ų059.9 Ų59.90%029%0.289CS..EExtended strand (participates in β ladder)trans-116.8130.4-173.8-59.5-174.7000110.9V25 K39 R40 V41 I63 D75 S76 V82 L87V25-L65 HydrophobicContact CG2-CD1 4.03Å; V25-L65 HydrophobicContact CG2-CD2 3.57Å; V25-L65 HydrophobicContact CG2-CG 4.48Å; K39-L65 HydrophobicContact CB-CB 3.75Å; K39-L65 HydrophobicContact CB-CD1 4.45Å; K39-L65 HydrophobicContact CG-CB 4.23Å; R40-L65 CarbonylContact O-C 3.58Å; R40-L65 WeakPolarHBondContact O-CA 3.44Å; V41-L65 HydrophobicContact CB-CD2 4.44Å; V41-L65 HydrophobicContact CG2-CD2 3.82Å; I63-L65 HydrophobicContact CD1-CD2 4.05Å; I63-L65 HydrophobicContact CG1-CD2 3.98Å; I63-L65 HydrophobicContact CG2-CD1 4.32Å; I63-L65 HydrophobicContact CG2-CD2 3.99Å; I63-L65 HydrophobicContact CG2-CG 4.02Å; L65-D75 WeakPolarHBondContact O-CB 3.16Å; L65-S76 PolarHBondContact N-OG 3.4Å; L65-S76 WeakPolarHBondContact O-CB 3.24Å; L65-S76 PolarHBondContact O-N 2.96Å; L65-S76 PolarHBondContact O-OG 3.05Å; L65-V82 HydrophobicContact CD1-CB 4.19Å; L65-V82 HydrophobicContact CD1-CG1 4.36Å; L65-V82 HydrophobicContact CD1-CG2 4.02Å; L65-V82 HydrophobicContact CG-CG2 4.29Å; L65-L87 HydrophobicContact CD1-CD2 4.25Å
66E96.1Very high94.8Very high12 Ų1258.7 Ų58.76%0.05628%0.276CS..EExtended strand (participates in β ladder)trans-133.6152.2173.8-60.8-172-171.100112.4R40 I42 W64 K70 R77R40-E66 WeakPolarHBondContact CB-O 3.32Å; R40-E66 PolarHBondContact N-O 2.94Å; R40-E66 PolarHBondContact O-N 2.92Å; I42-E66 HydrophobicContact CD1-CB 4.2Å; I42-E66 HydrophobicContact CG1-CB 3.65Å; I42-E66 HydrophobicContact CG1-CG 3.66Å; W64-E66 PolarHBondContact NE1-OE1 2.8Å; E66-K70 WeakPolarHBondContact OE2-CE 3.31Å; E66-K70 IonicContact OE2-NZ 2.69Å; E66-K70 PolarHBondContact OE2-NZ 3.1Å; E66-R77 VanDerWaalsContact CD-CD 3.49Å; E66-R77 HydrophobicContact CG-CG 3.97Å; E66-R77 WeakPolarHBondContact OE1-CG 3.49Å; E66-R77 IonicContact OE2-NE 3.94Å
67G96.5Very high95.1Very high2 Ų256.1 Ų56.12%0.02127%0.266CS..  trans-79.1152.3171.600000112.3N69 K70 S73 D75G67-N69 VanDerWaalsContact C-N 3.33Å; G67-K70 VanDerWaalsContact O-CD 3.29Å; G67-K70 WeakPolarHBondContact O-CD 3.25Å; G67-K70 VanDerWaalsContact O-CE 3.3Å; G67-K70 WeakPolarHBondContact O-CE 3.21Å; G67-K70 PolarHBondContact O-NZ 3.08Å; G67-S73 VanDerWaalsContact CA-OG 3.31Å; G67-S73 WeakPolarHBondContact CA-OG 3.33Å; G67-S73 PolarHBondContact N-OG 2.88Å; G67-D75 PolarHBondContact N-OD2 3.32Å
68D95.8Very high95Very high33 Ų3354.5 Ų54.518%0.17626%0.262CS..SBendtrans-69.8-32173.6-68.9-5.3000111.7M1 M2 T4 R40 K70M1-D68 HydrophobicContact CE-CB 4.22Å; M1-D68 VanDerWaalsContact CE-CG 3.42Å; M1-D68 WeakPolarHBondContact CE-OD2 3.32Å; M1-D68 HydrophobicContact SD-CB 4.31Å; M1-D68 PolarHBondContact SD-N 3.36Å; M1-D68 VanDerWaalsContact SD-N 3.42Å; M2-D68 CarbonylContact O-C 3.2Å; T4-D68 WeakPolarHBondContact CB-OD2 3.43Å; T4-D68 PolarHBondContact OG1-OD2 3.35Å; R40-D68 IonicContact CZ-OD1 3.76Å; R40-D68 IonicContact CZ-OD2 3.57Å; R40-D68 IonicContact NE-OD1 2.78Å; R40-D68 PolarHBondContact NE-OD1 2.83Å; R40-D68 IonicContact NE-OD2 3.47Å; R40-D68 PolarHBondContact NE-OD2 2.85Å; R40-D68 IonicContact NH2-OD1 3.5Å; R40-D68 IonicContact NH2-OD2 3.56Å; R40-D68 PolarHBondContact NH2-OD2 2.83Å; D68-K70 PolarHBondContact O-N 2.97Å; D68-K70 VanDerWaalsContact O-N 3.08Å
69N94.9Very high94.9Very high46 Ų4656.4 Ų56.425%0.24627%0.269CS..SBendtrans-84.678171.3-169.8-8.6000110.2M2 G67 K71 C72 S73M2-N69 WeakPolarHBondContact O-CA 3.46Å; M2-N69 WeakPolarHBondContact O-CB 3.32Å; M2-N69 PolarHBondContact O-N 2.82Å; G67-N69 VanDerWaalsContact C-N 3.33Å; N69-K71 PolarHBondContact O-N 3.03Å; N69-K71 VanDerWaalsContact O-N 3.1Å; N69-C72 CarbonylContact O-C 3.51Å; N69-C72 PolarHBondContact O-N 2.86Å; N69-S73 WeakPolarHBondContact O-CB 3.19Å; N69-S73 PolarHBondContact O-N 3.13Å; N69-S73 VanDerWaalsContact O-N 3.11Å
70K92.2Very high94.9Very high86 Ų8650.1 Ų50.137%0.37425%0.247SC..G310 helixtrans-53.4-33.6-173.6-61.1-63.9175-164.90114.2E66 G67 D68 R77E66-K70 WeakPolarHBondContact OE2-CE 3.31Å; E66-K70 IonicContact OE2-NZ 2.69Å; E66-K70 PolarHBondContact OE2-NZ 3.1Å; G67-K70 VanDerWaalsContact O-CD 3.29Å; G67-K70 WeakPolarHBondContact O-CD 3.25Å; G67-K70 VanDerWaalsContact O-CE 3.3Å; G67-K70 WeakPolarHBondContact O-CE 3.21Å; G67-K70 PolarHBondContact O-NZ 3.08Å; D68-K70 PolarHBondContact O-N 2.97Å; D68-K70 VanDerWaalsContact O-N 3.08Å; K70-R77 PolarHBondContact O-NH1 3.28Å; K70-R77 PolarHBondContact O-NH2 2.8Å
71K93.3Very high94.8Very high202 Ų20242.2 Ų42.288%0.87821%0.213SC*.G310 helixtrans-76.5-24-178.4-66.1-176-179.9-178.70113.5N69N69-K71 PolarHBondContact O-N 3.03Å; N69-K71 VanDerWaalsContact O-N 3.1Å
72C94.2Very high94.9Very high104 Ų10440.8 Ų40.870%0.70320%0.198SC*.G310 helixtrans-126.828.5-174.5-53.80000112N69N69-C72 CarbonylContact O-C 3.51Å; N69-C72 PolarHBondContact O-N 2.86Å
73S94.5Very high94.9Very high19 Ų1941.3 Ų41.313%0.13320%0.204CC..  trans-118.2123.2179.6179.10000110.2K39 G67 N69 D75 R77K39-S73 PolarHBondContact NZ-OG 3.11Å; G67-S73 VanDerWaalsContact CA-OG 3.31Å; G67-S73 WeakPolarHBondContact CA-OG 3.33Å; G67-S73 PolarHBondContact N-OG 2.88Å; N69-S73 WeakPolarHBondContact O-CB 3.19Å; N69-S73 PolarHBondContact O-N 3.13Å; N69-S73 VanDerWaalsContact O-N 3.11Å; S73-D75 VanDerWaalsContact CB-OD2 3.25Å; S73-D75 WeakPolarHBondContact CB-OD2 3.26Å; S73-D75 PolarHBondContact OG-OD2 2.77Å; S73-R77 PolarHBondContact O-NH2 3.19Å
74Y94.9Very high94.9Very high117 Ų11744.8 Ų44.846%0.45922%0.218SC..  trans-89.8115.8163.1-165.8-98.3000108.2E31 K39 N78 Y79E31-Y74 PolarHBondContact OE1-OH 3.06Å; E31-Y74 WeakPolarHBondContact OE2-CE1 3.45Å; E31-Y74 VanDerWaalsContact OE2-CZ 3.28Å; E31-Y74 PolarHBondContact OE2-OH 2.78Å; K39-Y74 VanDerWaalsContact CE-O 3.22Å; K39-Y74 WeakPolarHBondContact CE-O 3.32Å; K39-Y74 PolarHBondContact NZ-O 2.96Å; Y74-N78 WeakPolarHBondContact CA-OD1 3.14Å; Y74-N78 HydrophobicContact CD1-CB 4.5Å; Y74-N78 HydrophobicContact CD2-CB 3.72Å; Y74-N78 HydrophobicContact CE1-CB 4.27Å; Y74-N78 HydrophobicContact CE2-CB 3.42Å; Y74-N78 VanDerWaalsContact CE2-CB 3.42Å; Y74-N78 HydrophobicContact CG-CB 4.25Å; Y74-Y79 AromaticContact CD1-CD1 3.84Å; Y74-Y79 HydrophobicContact CD1-CD1 3.84Å; Y74-Y79 AromaticContact CD1-CE1 3.98Å; Y74-Y79 HydrophobicContact CD1-CE1 3.98Å; Y74-Y79 AromaticContact CE1-CD1 3.55Å; Y74-Y79 HydrophobicContact CE1-CD1 3.55Å; Y74-Y79 HydrophobicContact CE1-CE1 4.16Å
75D96.2Very high94.8Very high0 Ų049 Ų490%025%0.252CS..SBendtrans-156.2-159.9-169.358.542.4000112.6K39 L65 G67 S73 R77 N78 Y79K39-D75 HydrophobicContact CD-CB 3.98Å; L65-D75 WeakPolarHBondContact O-CB 3.16Å; G67-D75 PolarHBondContact N-OD2 3.32Å; S73-D75 VanDerWaalsContact CB-OD2 3.25Å; S73-D75 WeakPolarHBondContact CB-OD2 3.26Å; S73-D75 PolarHBondContact OG-OD2 2.77Å; D75-R77 PolarHBondContact O-N 2.9Å; D75-R77 VanDerWaalsContact OD1-CB 3.26Å; D75-R77 WeakPolarHBondContact OD1-CB 3.25Å; D75-R77 WeakPolarHBondContact OD1-CG 3.31Å; D75-R77 IonicContact OD1-CZ 2.99Å; D75-R77 PolarHBondContact OD1-N 3.42Å; D75-R77 VanDerWaalsContact OD1-N 3.15Å; D75-R77 IonicContact OD1-NE 3.93Å; D75-R77 PolarHBondContact OD1-NE 2.9Å; D75-R77 IonicContact OD1-NH2 3.69Å; D75-R77 IonicContact OD2-CZ 3.82Å; D75-R77 IonicContact OD2-NE 3.89Å; D75-R77 PolarHBondContact OD2-NE 2.58Å; D75-R77 IonicContact OD2-NH2 3.93Å; D75-R77 PolarHBondContact OD2-NH2 2.74Å; D75-N78 PolarHBondContact N-OD1 2.94Å; D75-N78 WeakPolarHBondContact O-CA 3.13Å; D75-N78 WeakPolarHBondContact O-CB 3.07Å; D75-N78 PolarHBondContact O-N 2.9Å; D75-Y79 VanDerWaalsContact CA-CZ 3.44Å; D75-Y79 WeakPolarHBondContact CA-OH 3.29Å; D75-Y79 VanDerWaalsContact O-CD1 3.29Å; D75-Y79 WeakPolarHBondContact O-CD1 3.49Å; D75-Y79 VanDerWaalsContact O-CE1 3.27Å; D75-Y79 WeakPolarHBondContact O-CE1 3.13Å; D75-Y79 PolarHBondContact O-N 2.88Å
76S95.4Very high94.8Very high0 Ų051 Ų510%026%0.263CS..Hα-helixtrans-58.7-17.6-176.1-73.50000114.5W64 L65 N78 G80W64-S76 VanDerWaalsContact CH2-O 3.24Å; W64-S76 WeakPolarHBondContact CH2-O 3.39Å; W64-S76 WeakPolarHBondContact CZ2-O 3.33Å; L65-S76 PolarHBondContact N-OG 3.4Å; L65-S76 WeakPolarHBondContact O-CB 3.24Å; L65-S76 PolarHBondContact O-N 2.96Å; L65-S76 PolarHBondContact O-OG 3.05Å; S76-N78 PolarHBondContact O-N 2.91Å; S76-G80 WeakPolarHBondContact CA-O 3.42Å; S76-G80 WeakPolarHBondContact CB-O 3.47Å; S76-G80 WeakPolarHBondContact O-CA 3.14Å; S76-G80 PolarHBondContact O-N 3.15Å; S76-G80 PolarHBondContact OG-O 3.22Å
77R93.2Very high94.7Very high57 Ų5751.1 Ų51.122%0.21526%0.264CS..Hα-helixtrans-66.3-23.4171.8-59.1-177.8-73.4152.67.4112.9F53 W64 E66 K70 S73 D75F53-R77 HydrophobicContact CD1-CB 4.42Å; F53-R77 HydrophobicContact CD2-CG 4.33Å; F53-R77 VanDerWaalsContact CE1-CA 3.47Å; F53-R77 HydrophobicContact CE1-CB 3.43Å; F53-R77 VanDerWaalsContact CE1-CB 3.43Å; F53-R77 HydrophobicContact CE1-CG 3.74Å; F53-R77 HydrophobicContact CE2-CB 4.12Å; F53-R77 HydrophobicContact CE2-CG 3.43Å; F53-R77 VanDerWaalsContact CE2-CG 3.43Å; F53-R77 HydrophobicContact CZ-CB 3.29Å; F53-R77 VanDerWaalsContact CZ-CD 3.43Å; F53-R77 HydrophobicContact CZ-CG 3.11Å; W64-R77 HydrophobicContact CZ2-CG 4.38Å; E66-R77 VanDerWaalsContact CD-CD 3.49Å; E66-R77 HydrophobicContact CG-CG 3.97Å; E66-R77 WeakPolarHBondContact OE1-CG 3.49Å; E66-R77 IonicContact OE2-NE 3.94Å; K70-R77 PolarHBondContact O-NH1 3.28Å; K70-R77 PolarHBondContact O-NH2 2.8Å; S73-R77 PolarHBondContact O-NH2 3.19Å; D75-R77 PolarHBondContact O-N 2.9Å; D75-R77 VanDerWaalsContact OD1-CB 3.26Å; D75-R77 WeakPolarHBondContact OD1-CB 3.25Å; D75-R77 WeakPolarHBondContact OD1-CG 3.31Å; D75-R77 IonicContact OD1-CZ 2.99Å; D75-R77 PolarHBondContact OD1-N 3.42Å; D75-R77 VanDerWaalsContact OD1-N 3.15Å; D75-R77 IonicContact OD1-NE 3.93Å; D75-R77 PolarHBondContact OD1-NE 2.9Å; D75-R77 IonicContact OD1-NH2 3.69Å; D75-R77 IonicContact OD2-CZ 3.82Å; D75-R77 IonicContact OD2-NE 3.89Å; D75-R77 PolarHBondContact OD2-NE 2.58Å; D75-R77 IonicContact OD2-NH2 3.93Å; D75-R77 PolarHBondContact OD2-NH2 2.74Å
78N93.4Very high94.7Very high90 Ų9055.6 Ų55.648%0.48128%0.283SS..Hα-helixtrans-100.3-50.4-178.4-56.195.2000111.8Y74 D75 S76Y74-N78 WeakPolarHBondContact CA-OD1 3.14Å; Y74-N78 HydrophobicContact CD1-CB 4.5Å; Y74-N78 HydrophobicContact CD2-CB 3.72Å; Y74-N78 HydrophobicContact CE1-CB 4.27Å; Y74-N78 HydrophobicContact CE2-CB 3.42Å; Y74-N78 VanDerWaalsContact CE2-CB 3.42Å; Y74-N78 HydrophobicContact CG-CB 4.25Å; D75-N78 PolarHBondContact N-OD1 2.94Å; D75-N78 WeakPolarHBondContact O-CA 3.13Å; D75-N78 WeakPolarHBondContact O-CB 3.07Å; D75-N78 PolarHBondContact O-N 2.9Å; S76-N78 PolarHBondContact O-N 2.91Å
79Y93.5Very high94.6Very high41 Ų4154 Ų5416%0.16128%0.275CS..Hα-helixtrans-108.1-5.9-17353.7-112.8000114.5P30 E31 I37 Y74 D75 V82P30-Y79 HydrophobicContact CG-CD2 3.95Å; P30-Y79 HydrophobicContact CG-CE2 3.9Å; E31-Y79 WeakPolarHBondContact OE1-CB 3.39Å; I37-Y79 WeakPolarHBondContact CD1-OH 3.36Å; Y74-Y79 AromaticContact CD1-CD1 3.84Å; Y74-Y79 HydrophobicContact CD1-CD1 3.84Å; Y74-Y79 AromaticContact CD1-CE1 3.98Å; Y74-Y79 HydrophobicContact CD1-CE1 3.98Å; Y74-Y79 AromaticContact CE1-CD1 3.55Å; Y74-Y79 HydrophobicContact CE1-CD1 3.55Å; Y74-Y79 HydrophobicContact CE1-CE1 4.16Å; D75-Y79 VanDerWaalsContact CA-CZ 3.44Å; D75-Y79 WeakPolarHBondContact CA-OH 3.29Å; D75-Y79 VanDerWaalsContact O-CD1 3.29Å; D75-Y79 WeakPolarHBondContact O-CD1 3.49Å; D75-Y79 VanDerWaalsContact O-CE1 3.27Å; D75-Y79 WeakPolarHBondContact O-CE1 3.13Å; D75-Y79 PolarHBondContact O-N 2.88Å; Y79-V82 HydrophobicContact CD2-CG2 4.38Å; Y79-V82 HydrophobicContact CE2-CG2 3.54Å
80G93.8Very high94.6Very high6 Ų653.4 Ų53.46%0.06227%0.271CS..  trans92.8-170.9-179.200000116.1R56 S76R56-G80 VanDerWaalsContact NH2-CA 3.31Å; S76-G80 WeakPolarHBondContact CA-O 3.42Å; S76-G80 WeakPolarHBondContact CB-O 3.47Å; S76-G80 WeakPolarHBondContact O-CA 3.14Å; S76-G80 PolarHBondContact O-N 3.15Å; S76-G80 PolarHBondContact OG-O 3.22Å
81D95Very high94.7Very high8 Ų849.6 Ų49.64%0.04326%0.255CS..PPolyproline II helixtrans-67.2146.2178.957.2-17.8000111.7V58 R59 H62 I63 W64V58-D81 HydrophobicContact CG1-CB 4.2Å; R59-D81 VanDerWaalsContact CB-OD2 3.26Å; R59-D81 WeakPolarHBondContact CB-OD2 3.36Å; R59-D81 VanDerWaalsContact CG-OD2 3.28Å; R59-D81 WeakPolarHBondContact CG-OD2 3.49Å; R59-D81 IonicContact CZ-OD1 3.73Å; R59-D81 IonicContact CZ-OD2 3.19Å; R59-D81 PolarHBondContact N-OD2 3.11Å; R59-D81 VanDerWaalsContact NE-CG 3.35Å; R59-D81 IonicContact NE-OD1 3.88Å; R59-D81 PolarHBondContact NE-OD1 2.68Å; R59-D81 IonicContact NE-OD2 3.32Å; R59-D81 PolarHBondContact NE-OD2 3.13Å; R59-D81 IonicContact NH2-OD1 2.79Å; R59-D81 PolarHBondContact NH2-OD1 3.37Å; R59-D81 IonicContact NH2-OD2 2.68Å; H62-D81 HydrophobicContact CB-CB 3.94Å; H62-D81 WeakPolarHBondContact CB-OD2 3.35Å; H62-D81 IonicContact CD2-OD2 2.77Å; H62-D81 IonicContact CG-OD2 2.94Å; I63-D81 WeakPolarHBondContact O-CA 3.21Å; W64-D81 HydrophobicContact CE3-CB 4.04Å
82V95.6Very high94.8Very high0 Ų042.3 Ų42.30%023%0.227CC..EExtended strand (participates in β ladder)trans-103.3132.5-171.1-179.90000109.5P30 H62 I63 L65 Y79 L86P30-V82 HydrophobicContact CG-CG1 4.19Å; P30-V82 HydrophobicContact CG-CG2 3.89Å; H62-V82 CarbonylContact C-O 3.49Å; H62-V82 WeakPolarHBondContact CA-O 3.47Å; H62-V82 WeakPolarHBondContact CB-O 3.41Å; I63-V82 HydrophobicContact CG2-CB 4.12Å; I63-V82 WeakPolarHBondContact CG2-O 3.23Å; I63-V82 PolarHBondContact N-O 3.04Å; I63-V82 PolarHBondContact O-N 3.5Å; L65-V82 HydrophobicContact CD1-CB 4.19Å; L65-V82 HydrophobicContact CD1-CG1 4.36Å; L65-V82 HydrophobicContact CD1-CG2 4.02Å; L65-V82 HydrophobicContact CG-CG2 4.29Å; Y79-V82 HydrophobicContact CD2-CG2 4.38Å; Y79-V82 HydrophobicContact CE2-CG2 3.54Å; V82-L86 HydrophobicContact CG1-CB 4.01Å; V82-L86 HydrophobicContact CG1-CD1 4.07Å
83P96Very high94.8Very high44 Ų4441.2 Ų41.229%0.28621%0.209SC..EExtended strand (participates in β ladder)trans-60.3138.4173.3-20.829.2000112G61 A85 L86G61-P83 WeakPolarHBondContact O-CA 3.37Å; P83-A85 PolarHBondContact O-N 3.01Å; P83-A85 VanDerWaalsContact O-N 3.08Å; P83-L86 HydrophobicContact CB-CG 4.48Å; P83-L86 HydrophobicContact CG-CD1 4.43Å; P83-L86 PolarHBondContact O-N 3.29Å
84Y95.5Very high94.9Very high74 Ų7441.8 Ų41.829%0.2921%0.208SC..G310 helixtrans-54.9-30.3174.4-78.8-65.8000112.7E45 G61 H62 I63 L86 L87E45-Y84 HydrophobicContact CB-CE2 4.19Å; G61-Y84 VanDerWaalsContact O-CD2 3.32Å; G61-Y84 WeakPolarHBondContact O-CD2 3.26Å; G61-Y84 PolarHBondContact O-N 3.37Å; H62-Y84 VanDerWaalsContact O-CE2 3.3Å; H62-Y84 WeakPolarHBondContact O-CE2 3.34Å; I63-Y84 HydrophobicContact CB-CD1 4.36Å; I63-Y84 HydrophobicContact CB-CE1 3.91Å; I63-Y84 HydrophobicContact CD1-CE1 3.93Å; I63-Y84 HydrophobicContact CG1-CE1 4.34Å; Y84-L86 PolarHBondContact O-N 3.04Å; Y84-L86 VanDerWaalsContact O-N 3.13Å; Y84-L87 HydrophobicContact CD1-CD1 3.67Å; Y84-L87 HydrophobicContact CD1-CG 4.49Å; Y84-L87 HydrophobicContact CE1-CD1 4.29Å; Y84-L87 WeakPolarHBondContact O-CB 3.35Å; Y84-L87 WeakPolarHBondContact O-CG 3.21Å; Y84-L87 PolarHBondContact O-N 2.94Å
85A94.7Very high95Very high87 Ų8738.2 Ų38.272%0.71920%0.199SC*.G310 helixtrans-59.8-21.2177.400000114.1P83P83-A85 PolarHBondContact O-N 3.01Å; P83-A85 VanDerWaalsContact O-N 3.08Å
86L95.7Very high95Very high42 Ų4244.6 Ų44.622%0.2222%0.223CC..G310 helixtrans-85.4-12.4176.2-61.5-173.6000113S27 L28 P30 V82 P83 Y84S27-L86 CarbonylContact C-O 3.5Å; S27-L86 WeakPolarHBondContact CA-O 3.12Å; S27-L86 WeakPolarHBondContact CB-O 3.14Å; L28-L86 HydrophobicContact CB-CB 4.42Å; L28-L86 HydrophobicContact CB-CD2 4.35Å; L28-L86 PolarHBondContact N-O 2.85Å; P30-L86 HydrophobicContact CB-CD1 4.21Å; P30-L86 HydrophobicContact CG-CD1 4.1Å; V82-L86 HydrophobicContact CG1-CB 4.01Å; V82-L86 HydrophobicContact CG1-CD1 4.07Å; P83-L86 HydrophobicContact CB-CG 4.48Å; P83-L86 HydrophobicContact CG-CD1 4.43Å; P83-L86 PolarHBondContact O-N 3.29Å; Y84-L86 PolarHBondContact O-N 3.04Å; Y84-L86 VanDerWaalsContact O-N 3.13Å
87L95.5Very high95.1Very high16 Ų1645.8 Ų45.88%0.08423%0.231CC..EExtended strand (participates in β ladder)trans-68.5142.4177.8-59.9-171.1000111.2V16 N19 V25 I63 L65 Y84V16-L87 HydrophobicContact CG1-CD1 4.2Å; V16-L87 HydrophobicContact CG2-CB 4.11Å; N19-L87 WeakPolarHBondContact OD1-CD1 3.37Å; V25-L87 HydrophobicContact CB-CD2 4.42Å; V25-L87 HydrophobicContact CG2-CD2 4.01Å; I63-L87 HydrophobicContact CD1-CD1 4.25Å; I63-L87 HydrophobicContact CG2-CD1 4.4Å; I63-L87 HydrophobicContact CG2-CD2 4.18Å; L65-L87 HydrophobicContact CD1-CD2 4.25Å; Y84-L87 HydrophobicContact CD1-CD1 3.67Å; Y84-L87 HydrophobicContact CD1-CG 4.49Å; Y84-L87 HydrophobicContact CE1-CD1 4.29Å; Y84-L87 WeakPolarHBondContact O-CB 3.35Å; Y84-L87 WeakPolarHBondContact O-CG 3.21Å; Y84-L87 PolarHBondContact O-N 2.94Å
88K94.7Very high95Very high96 Ų9650.2 Ų50.242%0.41725%0.247SC..EExtended strand (participates in β ladder)trans-122.1-29.1-174.9-60.3-66.1179.3-165.50112.6V26 L28 Y36V26-K88 HydrophobicContact CG1-CB 4.4Å; V26-K88 PolarHBondContact O-N 3.34Å; L28-K88 VanDerWaalsContact CD1-CE 3.42Å; L28-K88 VanDerWaalsContact CG-CE 3.47Å; L28-K88 HydrophobicContact CG-CG 4.47Å; Y36-K88 HydrophobicContact CD1-CG 4.22Å; Y36-K88 HydrophobicContact CE1-CB 4.33Å; Y36-K88 HydrophobicContact CE1-CD 4.38Å; Y36-K88 HydrophobicContact CE1-CG 3.8Å
89G94.6Very high95.1Very high0 Ų052.2 Ų52.20%026%0.258CS..EExtended strand (participates in β ladder)trans-178.2157175.900000113.9K14 V25 V26K14-G89 CarbonylContact O-C 3.38Å; K14-G89 VanDerWaalsContact O-CA 3.31Å; K14-G89 WeakPolarHBondContact O-CA 3.4Å; V25-G89 CarbonylContact C-O 3.59Å; V25-G89 WeakPolarHBondContact CA-O 3.27Å; V26-G89 PolarHBondContact N-O 3.15Å; V26-G89 PolarHBondContact O-N 3.33Å
90L95.2Very high95.1Very high32 Ų3253.8 Ų53.817%0.16827%0.266CS..EExtended strand (participates in β ladder)trans-89.4128.4168.1175.369.5000109.3L13 K14 D23 V25 V92L13-L90 CarbonylContact C-O 3.45Å; L13-L90 VanDerWaalsContact CA-O 3.25Å; L13-L90 WeakPolarHBondContact CA-O 3.38Å; K14-L90 PolarHBondContact N-O 2.8Å; K14-L90 PolarHBondContact O-N 3.26Å; D23-L90 HydrophobicContact CB-CD1 3.51Å; D23-L90 VanDerWaalsContact CG-CD1 3.47Å; V25-L90 HydrophobicContact CG1-CD1 4.33Å; L90-V92 HydrophobicContact CB-CG1 4.46Å; L90-V92 HydrophobicContact CD2-CG1 3.84Å; L90-V92 HydrophobicContact CG-CG1 3.92Å; L90-V92 PolarHBondContact O-N 3.08Å
91V94.8Very high95.1Very high6 Ų660.2 Ų60.24%0.03629%0.288CS..EExtended strand (participates in β ladder)trans-70.9114.9171.3176.60000108.5F11 L13 I24 V26 V104F11-V91 HydrophobicContact CB-CG1 3.96Å; F11-V91 HydrophobicContact CD1-CG1 3.56Å; F11-V91 HydrophobicContact CE1-CG1 4.28Å; F11-V91 HydrophobicContact CG-CG1 3.8Å; L13-V91 HydrophobicContact CD2-CB 4.27Å; L13-V91 HydrophobicContact CD2-CG2 3.59Å; I24-V91 HydrophobicContact CB-CB 4.04Å; I24-V91 HydrophobicContact CB-CG2 4.26Å; I24-V91 HydrophobicContact CG2-CB 4.09Å; I24-V91 HydrophobicContact CG2-CG2 3.78Å; I24-V91 WeakPolarHBondContact O-CB 3.41Å; I24-V91 PolarHBondContact O-N 2.85Å; V26-V91 HydrophobicContact CG2-CG2 4.29Å; V91-V104 HydrophobicContact CG1-CB 4.28Å; V91-V104 HydrophobicContact CG1-CG2 4.35Å
92V93.7Very high95.1Very high49 Ų4960.8 Ų60.830%0.29730%0.296SS..EExtended strand (participates in β ladder)trans-112.6-23.8-175.4-69.10000113.9I12 K14 L90I12-V92 HydrophobicContact CB-CG2 4.18Å; I12-V92 HydrophobicContact CG2-CG2 3.87Å; I12-V92 VanDerWaalsContact O-CG2 3.29Å; I12-V92 WeakPolarHBondContact O-CG2 3.49Å; I12-V92 PolarHBondContact O-N 2.98Å; K14-V92 HydrophobicContact CB-CG1 3.69Å; K14-V92 HydrophobicContact CB-CG2 4.28Å; K14-V92 HydrophobicContact CD-CG1 4.48Å; L90-V92 HydrophobicContact CB-CG1 4.46Å; L90-V92 HydrophobicContact CD2-CG1 3.84Å; L90-V92 HydrophobicContact CG-CG1 3.92Å; L90-V92 PolarHBondContact O-N 3.08Å
93Y94.9Very high94.9Very high82 Ų8271.8 Ų71.832%0.32234%0.337SS..EExtended strand (participates in β ladder)trans-157.7133.4-175.1-163.4-92.1000111.3F11 I12 V95 R101 G102 R103F11-Y93 CarbonylContact C-O 3.49Å; F11-Y93 WeakPolarHBondContact CA-O 3.22Å; I12-Y93 HydrophobicContact CD1-CD1 4.5Å; I12-Y93 PolarHBondContact N-O 3.05Å; Y93-V95 HydrophobicContact CD1-CG1 3.75Å; Y93-V95 HydrophobicContact CE1-CG1 4.2Å; Y93-R101 HydrophobicContact CE1-CB 4.3Å; Y93-G102 CarbonylContact C-O 3.55Å; Y93-G102 WeakPolarHBondContact CA-O 3.47Å; Y93-G102 VanDerWaalsContact CD2-C 3.46Å; Y93-G102 WeakPolarHBondContact CD2-O 3.42Å; Y93-G102 VanDerWaalsContact CE2-C 3.49Å; Y93-G102 VanDerWaalsContact CE2-CA 3.45Å; Y93-R103 HydrophobicContact CD2-CG 4.37Å
94R97.1Very high94.3Very high31 Ų3170.7 Ų70.712%0.11733%0.33CS..EExtended strand (participates in β ladder)trans-84122.7167.1-177.6-175.4-75.8135.6-4.4109.2T4 D9 F11 W96 K100 R101 G102 V104T4-R94 PolarHBondContact O-NH2 3.37Å; D9-R94 IonicContact OD1-NE 2.84Å; D9-R94 IonicContact OD2-CZ 3.42Å; D9-R94 VanDerWaalsContact OD2-CZ 3.25Å; D9-R94 IonicContact OD2-NE 2.89Å; D9-R94 PolarHBondContact OD2-NE 2.81Å; D9-R94 IonicContact OD2-NH2 3.76Å; D9-R94 PolarHBondContact OD2-NH2 2.81Å; F11-R94 HydrophobicContact CD1-CB 3.83Å; F11-R94 HydrophobicContact CD1-CG 4.26Å; F11-R94 HydrophobicContact CE1-CB 3.68Å; F11-R94 HydrophobicContact CE1-CG 3.87Å; R94-W96 VanDerWaalsContact CG-O 3.23Å; R94-W96 WeakPolarHBondContact CG-O 3.27Å; R94-K100 WeakPolarHBondContact CD-O 3.13Å; R94-R101 WeakPolarHBondContact O-CA 3.35Å; R94-R101 WeakPolarHBondContact O-CB 3.13Å; R94-G102 PolarHBondContact N-O 3.34Å; R94-G102 PolarHBondContact O-N 2.79Å; R94-G102 VanDerWaalsContact O-N 3.11Å; R94-V104 HydrophobicContact CB-CG2 3.75Å
95V96.6Very high92.9Very high42 Ų4272 Ų7226%0.25536%0.355SS..EExtended strand (participates in β ladder)trans-99.4-25.2176-62.90000113.1V10 I12 Y93V10-V95 HydrophobicContact CB-CG2 3.73Å; V10-V95 HydrophobicContact CG1-CG2 3.55Å; V10-V95 VanDerWaalsContact O-CG2 3.32Å; V10-V95 WeakPolarHBondContact O-CG2 3.29Å; V10-V95 PolarHBondContact O-N 2.87Å; I12-V95 HydrophobicContact CD1-CG1 3.66Å; I12-V95 HydrophobicContact CG1-CG1 3.72Å; Y93-V95 HydrophobicContact CD1-CG1 3.75Å; Y93-V95 HydrophobicContact CE1-CG1 4.2Å
96W96.9Very high92.8Very high133 Ų13371.2 Ų71.250%0.50434%0.337SS..EExtended strand (participates in β ladder)trans-141.8144178.4-176.1-95.4000110.6D9 V10 R94 W98D9-W96 WeakPolarHBondContact CA-O 3.33Å; V10-W96 HydrophobicContact CB-CB 3.87Å; V10-W96 HydrophobicContact CG2-CB 3.95Å; V10-W96 HydrophobicContact CG2-CG 4.46Å; V10-W96 PolarHBondContact N-O 2.81Å; V10-W96 PolarHBondContact O-N 3.25Å; R94-W96 VanDerWaalsContact CG-O 3.23Å; R94-W96 WeakPolarHBondContact CG-O 3.27Å; W96-W98 HydrophobicContact CE3-CB 4.37Å; W96-W98 HydrophobicContact CE3-CG 4.12Å; W96-W98 HydrophobicContact CZ3-CB 4.21Å; W96-W98 AromaticContact CZ3-CD1 3.61Å; W96-W98 HydrophobicContact CZ3-CG 4.01Å
97P95.8Very high92.7Very high26 Ų2672.7 Ų72.717%0.16934%0.343CS..SBendcis-70.2154.6-0.333.4-38.7000113D9 D99 K100 R101D9-P97 WeakPolarHBondContact OD1-CD 3.49Å; P97-D99 VanDerWaalsContact C-N 3.25Å; P97-D99 VanDerWaalsContact CB-OD1 3.25Å; P97-D99 WeakPolarHBondContact CB-OD1 3.38Å; P97-D99 WeakPolarHBondContact CG-OD1 3.39Å; P97-D99 PolarHBondContact O-N 2.89Å; P97-K100 HydrophobicContact CG-CB 4.11Å; P97-K100 HydrophobicContact CG-CD 3.87Å; P97-K100 HydrophobicContact CG-CG 4.02Å; P97-K100 PolarHBondContact O-N 2.64Å; P97-R101 PolarHBondContact O-N 2.79Å
98W92.5Very high92.5Very high149 Ų14975.9 Ų75.956%0.56436%0.358SS*.G310 helixtrans-61.6-32.5-166.6-103146.4000114W96 K100 R101W96-W98 HydrophobicContact CE3-CB 4.37Å; W96-W98 HydrophobicContact CE3-CG 4.12Å; W96-W98 HydrophobicContact CZ3-CB 4.21Å; W96-W98 AromaticContact CZ3-CD1 3.61Å; W96-W98 HydrophobicContact CZ3-CG 4.01Å; W98-K100 VanDerWaalsContact C-N 3.3Å; W98-K100 PolarHBondContact O-N 3.49Å; W98-R101 HydrophobicContact CE3-CB 4.13Å; W98-R101 HydrophobicContact CE3-CG 4.35Å; W98-R101 HydrophobicContact CZ3-CB 4.37Å; W98-R101 VanDerWaalsContact CZ3-CD 3.46Å; W98-R101 WeakPolarHBondContact O-CD 3.47Å; W98-R101 WeakPolarHBondContact O-CG 3.24Å
99D94.8Very high92.4Very high132 Ų13274.7 Ų74.771%0.70635%0.354SS*.G310 helixtrans-70.5-22177.863.7-42.5000113.4P97P97-D99 VanDerWaalsContact C-N 3.25Å; P97-D99 VanDerWaalsContact CB-OD1 3.25Å; P97-D99 WeakPolarHBondContact CB-OD1 3.38Å; P97-D99 WeakPolarHBondContact CG-OD1 3.39Å; P97-D99 PolarHBondContact O-N 2.89Å
100K92.8Very high92.3Very high74 Ų7479.4 Ų79.432%0.32238%0.377SS..G310 helixtrans-1056.6180-61-175.5-173168.40113.7Q6 R94 P97 W98Q6-K100 VanDerWaalsContact NE2-NZ 3.17Å; R94-K100 WeakPolarHBondContact CD-O 3.13Å; P97-K100 HydrophobicContact CG-CB 4.11Å; P97-K100 HydrophobicContact CG-CD 3.87Å; P97-K100 HydrophobicContact CG-CG 4.02Å; P97-K100 PolarHBondContact O-N 2.64Å; W98-K100 VanDerWaalsContact C-N 3.3Å; W98-K100 PolarHBondContact O-N 3.49Å
101R94.3Very high92.1Very high142 Ų14282.5 Ų82.554%0.53639%0.39SS..  trans-57.3141.3-176.872.5-171.7176.5-151.9-4.4112Y93 R94 P97 W98Y93-R101 HydrophobicContact CE1-CB 4.3Å; R94-R101 WeakPolarHBondContact O-CA 3.35Å; R94-R101 WeakPolarHBondContact O-CB 3.13Å; P97-R101 PolarHBondContact O-N 2.79Å; W98-R101 HydrophobicContact CE3-CB 4.13Å; W98-R101 HydrophobicContact CE3-CG 4.35Å; W98-R101 HydrophobicContact CZ3-CB 4.37Å; W98-R101 VanDerWaalsContact CZ3-CD 3.46Å; W98-R101 WeakPolarHBondContact O-CD 3.47Å; W98-R101 WeakPolarHBondContact O-CG 3.24Å
102G95Very high91.9Very high19 Ų1988 Ų8820%0.19642%0.416CS..BIsolated β-bridgetrans153.9178-177.800000113.3Y93 R94Y93-G102 CarbonylContact C-O 3.55Å; Y93-G102 WeakPolarHBondContact CA-O 3.47Å; Y93-G102 VanDerWaalsContact CD2-C 3.46Å; Y93-G102 WeakPolarHBondContact CD2-O 3.42Å; Y93-G102 VanDerWaalsContact CE2-C 3.49Å; Y93-G102 VanDerWaalsContact CE2-CA 3.45Å; R94-G102 PolarHBondContact N-O 3.34Å; R94-G102 PolarHBondContact O-N 2.79Å; R94-G102 VanDerWaalsContact O-N 3.11Å
103R91.8Very high91.7Very high231 Ų23191 Ų9187%0.87243%0.425SS*.  trans-65.8138.9170.3-68.6-176.3177.5178.8-0.4109.3Y93Y93-R103 HydrophobicContact CD2-CG 4.37Å
104V83.2Confident91.5Very high21 Ų2191.8 Ų91.813%0.12743%0.433CS..  trans-105122.1176.4-170.20000106.3T4 F11 I24 V91 R94T4-V104 HydrophobicContact CG2-CG1 3.98Å; F11-V104 HydrophobicContact CD1-CG2 3.88Å; F11-V104 HydrophobicContact CE1-CG2 3.66Å; I24-V104 HydrophobicContact CD1-CG1 3.63Å; V91-V104 HydrophobicContact CG1-CB 4.28Å; V91-V104 HydrophobicContact CG1-CG2 4.35Å; R94-V104 HydrophobicContact CB-CG2 3.75Å
105A67.2Low91Very high101 Ų10197.3 Ų97.384%0.83546%0.462SS*.  trans-84.6017700000110.8R40R40-A105 PolarHBondContact NH1-O 3.28Å; R40-A105 PolarHBondContact NH1-OXT 2.96Å; R40-A105 PolarHBondContact NH2-O 2.94Å

Retrieved 105 of 105 residues in 32.2 ms (Link to these results)

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