G4VH28_SCHMA Loading...

Small ribosomal subunit protein uS13

AlphaFold DB , UniProt , Accession G4VH28, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 152 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
1M51.7Low72.7Confident195 Ų195137.2 Ų137.296%0.96168%0.676SS**  0107.30-76.5-61-163.700105.7
2D56.4Low74.3Confident150 Ų150135.8 Ų135.880%0.80267%0.672SS**  trans-81.2143.8180-132.1-13000109.6M4D2-M4 VanDerWaalsContact C-N 3.28Å
3L65.3Low75.4Confident179 Ų179125.8 Ų125.894%0.93762%0.622SS**SBendtrans-77.9-16.6-177.3-87.3155.3000112.6
4M61.5Low76.4Confident160 Ų160129.6 Ų129.679%0.78863%0.626SS**SBendtrans-115.5139.1176.5-67.2-174.9171.400109.8D2D2-M4 VanDerWaalsContact C-N 3.28Å
5L67.5Low77.2Confident150 Ų150121.9 Ų121.979%0.78559%0.59SS**  trans-58.6126.2167.3-83.9154.7000107.7E7L5-E7 PolarHBondContact O-N 3.38Å
6P72.3Confident77.7Confident49 Ų49118.1 Ų118.132%0.31857%0.572SS.*  trans-60135.8178.722.4-30.3000109.3K8 F9 E58P6-K8 CarbonylContact O-C 3.57Å; P6-K8 PolarHBondContact O-N 3.04Å; P6-F9 PolarHBondContact O-N 3.2Å; P6-E58 HydrophobicContact CG-CG 4.08Å
7E74.9Confident78.3Confident208 Ų208118.5 Ų118.597%0.97258%0.577SS**SBendtrans-54.7-30.2-178.3-71.1-171.7147.400112.4L5L5-E7 PolarHBondContact O-N 3.38Å
8K83.5Confident79Confident192 Ų192113.6 Ų113.684%0.83556%0.556SS**SBendtrans-105.786.6170.3-82.9179.8173.9174.10110.4P6P6-K8 CarbonylContact O-C 3.57Å; P6-K8 PolarHBondContact O-N 3.04Å
9F87Confident79.7Confident41 Ų41113.3 Ų113.318%0.1856%0.557CS.*  trans-101118.2165.9-175.3-96000110.2P6 H11 G22 Q23 R55 E58P6-F9 PolarHBondContact O-N 3.2Å; F9-H11 AromaticContact CD1-CD2 3.73Å; F9-H11 AromaticContact CD1-CE1 3.81Å; F9-H11 AromaticContact CD1-CG 3.95Å; F9-H11 AromaticContact CD1-ND1 4Å; F9-H11 AromaticContact CD1-NE2 3.65Å; F9-H11 AromaticContact CE1-CE1 3.74Å; F9-H11 AromaticContact CE1-CG 3.9Å; F9-H11 AromaticContact CE1-ND1 3.64Å; F9-H11 PolarHBondContact O-N 2.82Å; F9-G22 WeakPolarHBondContact CZ-O 3.47Å; F9-Q23 HydrophobicContact CE1-CG 4.4Å; F9-Q23 HydrophobicContact CZ-CG 4.38Å; F9-R55 HydrophobicContact CE2-CB 4.36Å; F9-E58 HydrophobicContact CD2-CG 4.16Å; F9-E58 HydrophobicContact CE2-CG 4.18Å
10Q89.6Confident80.4Confident74 Ų74108.1 Ų108.135%0.34653%0.531SS..  trans-86.1109.3174.1-67.5-169.39.800110.4L13 G22 G57Q10-L13 HydrophobicContact CB-CD1 4.29Å; Q10-L13 HydrophobicContact CB-CG 4.14Å; Q10-G22 WeakPolarHBondContact O-CA 3.1Å; Q10-G57 PolarHBondContact N-O 3.49Å; Q10-G57 WeakPolarHBondContact O-CA 3.08Å
11H90.4Very high81Confident111 Ų111106.2 Ų106.251%0.51452%0.524SS..SBendtrans-68.3-34.1177.6-80.4-84.9000113.4F9 G22F9-H11 AromaticContact CD1-CD2 3.73Å; F9-H11 AromaticContact CD1-CE1 3.81Å; F9-H11 AromaticContact CD1-CG 3.95Å; F9-H11 AromaticContact CD1-ND1 4Å; F9-H11 AromaticContact CD1-NE2 3.65Å; F9-H11 AromaticContact CE1-CE1 3.74Å; F9-H11 AromaticContact CE1-CG 3.9Å; F9-H11 AromaticContact CE1-ND1 3.64Å; F9-H11 PolarHBondContact O-N 2.82Å; H11-G22 WeakPolarHBondContact O-CA 3.45Å; H11-G22 PolarHBondContact O-N 3.27Å
12I91.7Very high83Confident121 Ų12197 Ų9762%0.62148%0.478SS*.EExtended strand (participates in β ladder)trans-131.1118.8-179.5-57174.4000107.1N19I12-N19 HydrophobicContact CG2-CB 4.23Å
13L89Confident84.7Confident6 Ų694.7 Ų94.73%0.03146%0.463CS..EExtended strand (participates in β ladder)trans-100.9142.3170.1-66.7103.3000109.2Q10 V15 I20 A56 V64Q10-L13 HydrophobicContact CB-CD1 4.29Å; Q10-L13 HydrophobicContact CB-CG 4.14Å; L13-V15 HydrophobicContact CB-CG2 4.38Å; L13-I20 HydrophobicContact CB-CB 4.26Å; L13-I20 PolarHBondContact N-O 3.28Å; L13-I20 PolarHBondContact O-N 3.4Å; L13-A56 HydrophobicContact CD1-CB 4.11Å; L13-A56 VanDerWaalsContact CD1-O 3.29Å; L13-A56 WeakPolarHBondContact CD1-O 3.47Å; L13-V64 HydrophobicContact CD2-CG2 3.78Å
14R89.1Confident86Confident178 Ų17890.1 Ų90.167%0.67244%0.439SS*.EExtended strand (participates in β ladder)trans-110.5110.5173.7-164.1167-162.3-115.1-2109.8T18R14-T18 WeakPolarHBondContact CA-O 3.33Å
15V87.7Confident87.5Confident15 Ų1586.4 Ų86.49%0.09142%0.418CS..EExtended strand (participates in β ladder)trans-131132.9-176.1-177.50000108.9L13 N17 T18 I20 I33 V64 V68L13-V15 HydrophobicContact CB-CG2 4.38Å; V15-N17 VanDerWaalsContact C-N 3.29Å; V15-N17 PolarHBondContact O-N 3.35Å; V15-T18 PolarHBondContact N-O 3.01Å; V15-T18 PolarHBondContact O-N 3.08Å; V15-T18 VanDerWaalsContact O-O 3.11Å; V15-T18 PolarHBondContact O-OG1 3.3Å; V15-I20 HydrophobicContact CB-CD1 3.62Å; V15-I20 HydrophobicContact CB-CG1 4.35Å; V15-I20 HydrophobicContact CG1-CD1 4.37Å; V15-I20 HydrophobicContact CG2-CD1 3.77Å; V15-I33 HydrophobicContact CB-CD1 4.42Å; V15-I33 HydrophobicContact CG1-CD1 3.98Å; V15-V64 HydrophobicContact CG2-CG1 4Å; V15-V68 HydrophobicContact CG1-CG2 3.66Å
16M85.8Confident88.7Confident60 Ų6079.2 Ų79.230%0.29638%0.381SS..THydrogen-bonded Turntrans49.643.9176.2-65.7-63.8-72.500114.4T18 I33 V68 M99 S100M16-T18 VanDerWaalsContact C-N 3.25Å; M16-T18 PolarHBondContact O-N 3.26Å; M16-I33 HydrophobicContact CB-CD1 4.32Å; M16-I33 HydrophobicContact CB-CG2 4.31Å; M16-V68 HydrophobicContact SD-CG1 4.13Å; M16-M99 HydrophobicContact CE-CB 4.45Å; M16-M99 HydrophobicContact CE-CE 3.7Å; M16-M99 HydrophobicContact CG-CE 3.9Å; M16-M99 HydrophobicContact SD-CE 4.37Å; M16-S100 VanDerWaalsContact O-CB 3.23Å; M16-S100 WeakPolarHBondContact O-CB 3.46Å; M16-S100 PolarHBondContact O-OG 2.78Å
17N87.7Confident89.7Confident125 Ų12578.2 Ų78.267%0.66837%0.372SS*.THydrogen-bonded Turntrans64.319.7-176.7-63.3-40.8000115.5V15V15-N17 VanDerWaalsContact C-N 3.29Å; V15-N17 PolarHBondContact O-N 3.35Å
18T90.7Very high90.7Very high31 Ų3173.6 Ų73.619%0.1935%0.346CS..EExtended strand (participates in β ladder)trans-127148.4175.857.40000111.4R14 V15 M16 I33R14-T18 WeakPolarHBondContact CA-O 3.33Å; V15-T18 PolarHBondContact N-O 3.01Å; V15-T18 PolarHBondContact O-N 3.08Å; V15-T18 VanDerWaalsContact O-O 3.11Å; V15-T18 PolarHBondContact O-OG1 3.3Å; M16-T18 VanDerWaalsContact C-N 3.25Å; M16-T18 PolarHBondContact O-N 3.26Å; T18-I33 VanDerWaalsContact OG1-CG1 3.28Å; T18-I33 WeakPolarHBondContact OG1-CG1 3.42Å
19N93.6Very high91.2Very high108 Ų10864.5 Ų64.558%0.57831%0.307SS*.EExtended strand (participates in β ladder)trans-88.3122175-61-16.1000108.4I12I12-N19 HydrophobicContact CG2-CB 4.23Å
20I92.8Very high91.5Very high8 Ų862.9 Ų62.94%0.04130%0.3CS..EExtended strand (participates in β ladder)trans-102.7135177.8-59.6-170.8000108.2L13 V15 G22 A29 I33 A56L13-I20 HydrophobicContact CB-CB 4.26Å; L13-I20 PolarHBondContact N-O 3.28Å; L13-I20 PolarHBondContact O-N 3.4Å; V15-I20 HydrophobicContact CB-CD1 3.62Å; V15-I20 HydrophobicContact CB-CG1 4.35Å; V15-I20 HydrophobicContact CG1-CD1 4.37Å; V15-I20 HydrophobicContact CG2-CD1 3.77Å; I20-G22 PolarHBondContact O-N 3.28Å; I20-A29 HydrophobicContact CG2-CB 3.51Å; I20-I33 HydrophobicContact CD1-CD1 4.09Å; I20-I33 HydrophobicContact CD1-CG1 4.28Å; I20-A56 HydrophobicContact CG2-CB 4.4Å
21D93.5Very high91.8Very high70 Ų7061.8 Ų61.837%0.37430%0.298SS..EExtended strand (participates in β ladder)trans-77.2119.1173-179.44.9000110.7Q23 L24D21-Q23 VanDerWaalsContact C-N 3.28Å; D21-Q23 PolarHBondContact O-N 3.13Å; D21-Q23 WeakPolarHBondContact OD1-CB 3.35Å; D21-Q23 PolarHBondContact OD1-N 3.05Å; D21-L24 HydrophobicContact CB-CD1 4.14Å; D21-L24 HydrophobicContact CB-CG 4.28Å
22G92.2Very high91.9Very high0 Ų059.1 Ų59.10%029%0.293CS..THydrogen-bonded Turntrans-69.1-22179.300000113.9F9 Q10 H11 I20 L24 A56 G57F9-G22 WeakPolarHBondContact CZ-O 3.47Å; Q10-G22 WeakPolarHBondContact O-CA 3.1Å; H11-G22 WeakPolarHBondContact O-CA 3.45Å; H11-G22 PolarHBondContact O-N 3.27Å; I20-G22 PolarHBondContact O-N 3.28Å; G22-L24 VanDerWaalsContact C-N 3.33Å; G22-L24 PolarHBondContact O-N 3.42Å; G22-A56 PolarHBondContact O-N 3.15Å; G22-G57 PolarHBondContact O-N 2.89Å
23Q92.2Very high92Very high102 Ų10253.4 Ų53.448%0.47726%0.263SS..THydrogen-bonded Turntrans-73.6-26.8-179.5-63.6-169.1-24.600112.6F9 D21 R55F9-Q23 HydrophobicContact CE1-CG 4.4Å; F9-Q23 HydrophobicContact CZ-CG 4.38Å; D21-Q23 VanDerWaalsContact C-N 3.28Å; D21-Q23 PolarHBondContact O-N 3.13Å; D21-Q23 WeakPolarHBondContact OD1-CB 3.35Å; D21-Q23 PolarHBondContact OD1-N 3.05Å; Q23-R55 WeakPolarHBondContact O-CD 3.5Å; Q23-R55 PolarHBondContact O-NH1 2.93Å
24L93.1Very high92.3Very high83 Ų8358.7 Ų58.744%0.43529%0.286SS..SBendtrans-72.8151.8179.3-65.5176.2000111.1D21 G22 A29 A56D21-L24 HydrophobicContact CB-CD1 4.14Å; D21-L24 HydrophobicContact CB-CG 4.28Å; G22-L24 VanDerWaalsContact C-N 3.33Å; G22-L24 PolarHBondContact O-N 3.42Å; L24-A29 HydrophobicContact CB-CB 3.97Å; L24-A56 PolarHBondContact O-N 3.42Å
25K93.8Very high92.6Very high82 Ų8251.3 Ų51.336%0.35727%0.266SS..BIsolated β-bridgetrans-59.8143.4167-66.6-171.1173.6-168.10109.6M27 Y28 A29 N53K25-M27 VanDerWaalsContact C-N 3.28Å; K25-M27 PolarHBondContact O-N 3.36Å; K25-M27 VanDerWaalsContact O-N 3.13Å; K25-Y28 HydrophobicContact CB-CD2 4.1Å; K25-Y28 PolarHBondContact O-N 3.37Å; K25-A29 PolarHBondContact O-N 3.45Å; K25-N53 PolarHBondContact NZ-OD1 3.42Å; K25-N53 VanDerWaalsContact NZ-OD1 3.08Å
26I92.6Very high92.9Very high0 Ų051 Ų510%026%0.264CS..Hα-helixtrans-51.5-43.6-171.9-166.7171.4000114.1Y28 A29 I30 I50 K54 L59 L67I26-Y28 PolarHBondContact O-N 2.86Å; I26-A29 PolarHBondContact O-N 3.31Å; I26-I30 HydrophobicContact CD1-CD1 4.39Å; I26-I30 HydrophobicContact CG1-CD1 3.73Å; I26-I30 HydrophobicContact CG1-CG1 4.25Å; I26-I30 WeakPolarHBondContact O-CG1 3.49Å; I26-I30 PolarHBondContact O-N 3.06Å; I26-I30 VanDerWaalsContact O-N 3.15Å; I26-I50 HydrophobicContact CD1-CD1 4.4Å; I26-I50 HydrophobicContact CD1-CG2 3.62Å; I26-K54 PolarHBondContact N-O 3.36Å; I26-K54 VanDerWaalsContact N-O 3.11Å; I26-L59 HydrophobicContact CD1-CD1 3.51Å; I26-L59 HydrophobicContact CD1-CD2 3.54Å; I26-L59 HydrophobicContact CD1-CG 3.95Å; I26-L59 HydrophobicContact CG1-CD1 3.99Å; I26-L67 HydrophobicContact CD1-CD1 3.74Å; I26-L67 HydrophobicContact CG1-CD1 4.48Å
27M93Very high93.4Very high27 Ų2750 Ų5013%0.13327%0.269CS..Hα-helixtrans-59.5-33.5-179-168.6-166.478.700112.4K25 T31 A41 N42 L52K25-M27 VanDerWaalsContact C-N 3.28Å; K25-M27 PolarHBondContact O-N 3.36Å; K25-M27 VanDerWaalsContact O-N 3.13Å; M27-T31 WeakPolarHBondContact O-CG2 3.33Å; M27-A41 HydrophobicContact CG-CB 4.29Å; M27-A41 VanDerWaalsContact O-CB 3.29Å; M27-A41 WeakPolarHBondContact O-CB 3.43Å; M27-N42 HydrophobicContact CG-CB 4.14Å; M27-N42 HydrophobicContact SD-CB 3.88Å; M27-L52 HydrophobicContact SD-CD2 4.31Å
28Y95Very high93.8Very high111 Ų11152.5 Ų52.544%0.43527%0.269SS..Hα-helixtrans-89.4-37.5178.4-60.4-66000111.6K25 I26 I30 T31K25-Y28 HydrophobicContact CB-CD2 4.1Å; K25-Y28 PolarHBondContact O-N 3.37Å; I26-Y28 PolarHBondContact O-N 2.86Å; Y28-I30 VanDerWaalsContact C-N 3.33Å; Y28-I30 PolarHBondContact O-N 3.19Å; Y28-T31 WeakPolarHBondContact O-CB 3.2Å; Y28-T31 PolarHBondContact O-N 2.99Å; Y28-T31 VanDerWaalsContact O-N 3.07Å; Y28-T31 PolarHBondContact O-OG1 3.33Å
29A94.8Very high94Very high1 Ų159 Ų591%0.00829%0.29CS..Hα-helixtrans-56.8-46.8-178.700000111.7I20 L24 K25 I26 T31 S32 A56I20-A29 HydrophobicContact CG2-CB 3.51Å; L24-A29 HydrophobicContact CB-CB 3.97Å; K25-A29 PolarHBondContact O-N 3.45Å; I26-A29 PolarHBondContact O-N 3.31Å; A29-T31 PolarHBondContact O-N 3.38Å; A29-S32 WeakPolarHBondContact O-CB 3.27Å; A29-S32 PolarHBondContact O-N 2.89Å; A29-S32 PolarHBondContact O-OG 3.39Å; A29-A56 HydrophobicContact CB-CB 3.53Å
30I93Very high94.1Very high8 Ų854.2 Ų54.24%0.04126%0.264CS..G310 helixtrans-66-20.7-179.2-58.8173.5000112.3I26 Y28 S32 I33 V36 A41 L67 M71I26-I30 HydrophobicContact CD1-CD1 4.39Å; I26-I30 HydrophobicContact CG1-CD1 3.73Å; I26-I30 HydrophobicContact CG1-CG1 4.25Å; I26-I30 WeakPolarHBondContact O-CG1 3.49Å; I26-I30 PolarHBondContact O-N 3.06Å; I26-I30 VanDerWaalsContact O-N 3.15Å; Y28-I30 VanDerWaalsContact C-N 3.33Å; Y28-I30 PolarHBondContact O-N 3.19Å; I30-S32 PolarHBondContact O-N 3.47Å; I30-S32 VanDerWaalsContact O-N 3.11Å; I30-I33 HydrophobicContact CG2-CD1 3.89Å; I30-I33 WeakPolarHBondContact O-CB 3.48Å; I30-I33 WeakPolarHBondContact O-CG1 3.46Å; I30-I33 PolarHBondContact O-N 2.89Å; I30-V36 HydrophobicContact CG2-CG1 3.72Å; I30-A41 HydrophobicContact CB-CB 4.49Å; I30-L67 HydrophobicContact CD1-CD1 3.98Å; I30-L67 HydrophobicContact CD1-CD2 4.02Å; I30-M71 HydrophobicContact CG2-CE 3.65Å; I30-M71 HydrophobicContact CG2-SD 3.97Å
31T94.9Very high94.1Very high50 Ų5053.9 Ų53.931%0.30726%0.262SS..G310 helixtrans-68.8-9.717968.20000114.5M27 Y28 A29 I33 V36 R38 A41M27-T31 WeakPolarHBondContact O-CG2 3.33Å; Y28-T31 WeakPolarHBondContact O-CB 3.2Å; Y28-T31 PolarHBondContact O-N 2.99Å; Y28-T31 VanDerWaalsContact O-N 3.07Å; Y28-T31 PolarHBondContact O-OG1 3.33Å; A29-T31 PolarHBondContact O-N 3.38Å; T31-I33 PolarHBondContact O-N 3.15Å; T31-V36 WeakPolarHBondContact CA-O 3.36Å; T31-R38 HydrophobicContact CG2-CG 4.14Å; T31-A41 HydrophobicContact CG2-CB 4.24Å
32S94.2Very high94.2Very high56 Ų5652.8 Ų52.839%0.39226%0.256SS..G310 helixtrans-63.8-25.7168.757.30000112.5A29 I30 K34A29-S32 WeakPolarHBondContact O-CB 3.27Å; A29-S32 PolarHBondContact O-N 2.89Å; A29-S32 PolarHBondContact O-OG 3.39Å; I30-S32 PolarHBondContact O-N 3.47Å; I30-S32 VanDerWaalsContact O-N 3.11Å; S32-K34 PolarHBondContact O-N 3.11Å
33I94.1Very high94.3Very high1 Ų154.7 Ų54.71%0.00527%0.268CS..SBendtrans-71.5121.8174.7-56.2169.8000109.3V15 M16 T18 I20 I30 T31 G35 V36 M71 M99V15-I33 HydrophobicContact CB-CD1 4.42Å; V15-I33 HydrophobicContact CG1-CD1 3.98Å; M16-I33 HydrophobicContact CB-CD1 4.32Å; M16-I33 HydrophobicContact CB-CG2 4.31Å; T18-I33 VanDerWaalsContact OG1-CG1 3.28Å; T18-I33 WeakPolarHBondContact OG1-CG1 3.42Å; I20-I33 HydrophobicContact CD1-CD1 4.09Å; I20-I33 HydrophobicContact CD1-CG1 4.28Å; I30-I33 HydrophobicContact CG2-CD1 3.89Å; I30-I33 WeakPolarHBondContact O-CB 3.48Å; I30-I33 WeakPolarHBondContact O-CG1 3.46Å; I30-I33 PolarHBondContact O-N 2.89Å; T31-I33 PolarHBondContact O-N 3.15Å; I33-G35 PolarHBondContact O-N 3.12Å; I33-V36 HydrophobicContact CB-CB 4.23Å; I33-V36 HydrophobicContact CB-CG2 3.92Å; I33-V36 HydrophobicContact CG2-CG2 3.93Å; I33-V36 WeakPolarHBondContact O-CB 3.5Å; I33-V36 PolarHBondContact O-N 3.05Å; I33-M71 HydrophobicContact CD1-CE 3.5Å; I33-M71 VanDerWaalsContact CD1-CE 3.5Å; I33-M99 HydrophobicContact CG2-CB 4.26Å; I33-M99 HydrophobicContact CG2-SD 4.43Å
34K94.7Very high94.4Very high116 Ų11649.8 Ų49.850%0.50425%0.245SC..THydrogen-bonded Turntrans-58.5132.6173.3-66.5-176.6-178.4179.10110.3S32 M99 S100 L103 E104S32-K34 PolarHBondContact O-N 3.11Å; K34-M99 CarbonylContact O-C 3.52Å; K34-M99 VanDerWaalsContact O-CA 3.27Å; K34-M99 WeakPolarHBondContact O-CA 3.15Å; K34-S100 PolarHBondContact O-N 2.68Å; K34-L103 HydrophobicContact CB-CD2 4.34Å; K34-E104 WeakPolarHBondContact CD-OE1 3.36Å; K34-E104 WeakPolarHBondContact CE-OE1 3.42Å; K34-E104 IonicContact NZ-OE1 2.55Å; K34-E104 PolarHBondContact NZ-OE1 3.5Å
35G94.1Very high94.5Very high24 Ų2445.9 Ų45.925%0.24722%0.224CC..THydrogen-bonded Turntrans93.7-9.7-174.300000114.1I33 Q97I33-G35 PolarHBondContact O-N 3.12Å; G35-Q97 PolarHBondContact O-NE2 3.19Å
36V95.4Very high94.5Very high8 Ų848 Ų485%0.04823%0.234CC..  trans-109.9106.4178.3-177.80000110.3I30 T31 I33 Y40 A41 M71 M99I30-V36 HydrophobicContact CG2-CG1 3.72Å; T31-V36 WeakPolarHBondContact CA-O 3.36Å; I33-V36 HydrophobicContact CB-CB 4.23Å; I33-V36 HydrophobicContact CB-CG2 3.92Å; I33-V36 HydrophobicContact CG2-CG2 3.93Å; I33-V36 WeakPolarHBondContact O-CB 3.5Å; I33-V36 PolarHBondContact O-N 3.05Å; V36-Y40 HydrophobicContact CB-CD1 4.33Å; V36-Y40 HydrophobicContact CG1-CD1 3.86Å; V36-Y40 HydrophobicContact CG2-CD1 4.14Å; V36-Y40 HydrophobicContact CG2-CE1 4.39Å; V36-A41 HydrophobicContact CG1-CB 3.98Å; V36-M71 HydrophobicContact CB-CE 4.45Å; V36-M71 HydrophobicContact CG1-CE 4.41Å; V36-M71 HydrophobicContact CG2-CE 3.38Å; V36-M99 HydrophobicContact CG2-CG 4.36Å; V36-M99 HydrophobicContact CG2-SD 3.25Å; V36-M99 WeakPolarHBondContact CG2-SD 3.23Å
37G95.5Very high94.5Very high39 Ų3952.2 Ų52.240%0.40225%0.252SS..  trans-91170.7172.800000112.7R39 Y40 A41G37-R39 VanDerWaalsContact C-N 3.28Å; G37-R39 PolarHBondContact O-N 3.11Å; G37-Y40 PolarHBondContact O-N 3.15Å; G37-A41 WeakPolarHBondContact O-CB 3.42Å; G37-A41 PolarHBondContact O-N 3.33Å
38R95.6Very high94.5Very high178 Ų17851.5 Ų51.567%0.67225%0.25SS*.Hα-helixtrans-51.5-44177.1-64.1178.4-177.7177.5-0.4113.1T31 N42T31-R38 HydrophobicContact CG2-CG 4.14Å; R38-N42 WeakPolarHBondContact O-CB 3.47Å; R38-N42 PolarHBondContact O-N 3.13Å
39R95.3Very high94.4Very high166 Ų16653.2 Ų53.263%0.62627%0.267SS*.Hα-helixtrans-67.7-39.9179.8-164.4-177.5170.2-165.1-7111.6G37 V43 F83G37-R39 VanDerWaalsContact C-N 3.28Å; G37-R39 PolarHBondContact O-N 3.11Å; R39-V43 WeakPolarHBondContact O-CG2 3.42Å; R39-V43 PolarHBondContact O-N 3.3Å; R39-F83 HydrophobicContact CB-CZ 4.39Å; R39-F83 HydrophobicContact CG-CE2 3.95Å; R39-F83 HydrophobicContact CG-CZ 3.88Å
40Y95.2Very high94.2Very high9 Ų953.5 Ų53.54%0.03527%0.268CS..Hα-helixtrans-67.7-47.6177.7-170.3-99.7000110.8V36 G37 N42 V43 V44 M71 F83 Q97 M99V36-Y40 HydrophobicContact CB-CD1 4.33Å; V36-Y40 HydrophobicContact CG1-CD1 3.86Å; V36-Y40 HydrophobicContact CG2-CD1 4.14Å; V36-Y40 HydrophobicContact CG2-CE1 4.39Å; G37-Y40 PolarHBondContact O-N 3.15Å; Y40-N42 VanDerWaalsContact C-N 3.29Å; Y40-N42 PolarHBondContact O-N 3.04Å; Y40-V43 PolarHBondContact O-N 3.38Å; Y40-V43 VanDerWaalsContact O-N 3.15Å; Y40-V44 HydrophobicContact CD1-CG2 3.77Å; Y40-V44 HydrophobicContact CE1-CG2 3.48Å; Y40-V44 VanDerWaalsContact CE1-CG2 3.48Å; Y40-V44 HydrophobicContact CE2-CG2 4.43Å; Y40-V44 HydrophobicContact CG-CG2 4.39Å; Y40-V44 WeakPolarHBondContact O-CG2 3.5Å; Y40-V44 PolarHBondContact O-N 2.98Å; Y40-M71 HydrophobicContact CE1-CG 4.33Å; Y40-M71 PolarHBondContact OH-O 3.34Å; Y40-F83 AromaticContact CD2-CD1 3.91Å; Y40-F83 HydrophobicContact CD2-CD1 3.91Å; Y40-F83 AromaticContact CD2-CE1 3.51Å; Y40-F83 HydrophobicContact CD2-CE1 3.51Å; Y40-F83 HydrophobicContact CE2-CD1 4.33Å; Y40-F83 HydrophobicContact CE2-CE1 4.28Å; Y40-F83 HydrophobicContact CG-CE1 4.33Å; Y40-Q97 HydrophobicContact CE1-CG 4.12Å; Y40-Q97 HydrophobicContact CE2-CG 3.99Å; Y40-Q97 WeakPolarHBondContact OH-CG 3.47Å; Y40-M99 HydrophobicContact CE1-SD 4.45Å
41A94.8Very high94.1Very high0 Ų056.8 Ų56.80%029%0.286CS..Hα-helixtrans-55.7-43.2176.200000112.1M27 I30 T31 V36 G37 V44 C45M27-A41 HydrophobicContact CG-CB 4.29Å; M27-A41 VanDerWaalsContact O-CB 3.29Å; M27-A41 WeakPolarHBondContact O-CB 3.43Å; I30-A41 HydrophobicContact CB-CB 4.49Å; T31-A41 HydrophobicContact CG2-CB 4.24Å; V36-A41 HydrophobicContact CG1-CB 3.98Å; G37-A41 WeakPolarHBondContact O-CB 3.42Å; G37-A41 PolarHBondContact O-N 3.33Å; A41-V44 PolarHBondContact O-N 3.45Å; A41-C45 WeakPolarHBondContact O-CB 3.5Å; A41-C45 PolarHBondContact O-N 3.11Å; A41-C45 PolarHBondContact O-SG 3.05Å
42N95.2Very high93.9Very high47 Ų4756.7 Ų56.725%0.25128%0.283SS..Hα-helixtrans-60.9-48.4176.4-171.7-36.2000112M27 R38 Y40 V44 C45 K46M27-N42 HydrophobicContact CG-CB 4.14Å; M27-N42 HydrophobicContact SD-CB 3.88Å; R38-N42 WeakPolarHBondContact O-CB 3.47Å; R38-N42 PolarHBondContact O-N 3.13Å; Y40-N42 VanDerWaalsContact C-N 3.29Å; Y40-N42 PolarHBondContact O-N 3.04Å; N42-V44 VanDerWaalsContact C-N 3.35Å; N42-V44 PolarHBondContact O-N 2.81Å; N42-C45 PolarHBondContact O-N 3.43Å; N42-K46 WeakPolarHBondContact O-CB 3.26Å; N42-K46 WeakPolarHBondContact O-CG 3.46Å; N42-K46 PolarHBondContact O-N 3.36Å; N42-K46 WeakPolarHBondContact OD1-CD 3.35Å; N42-K46 WeakPolarHBondContact OD1-CE 3.43Å
43V94.7Very high93.7Very high40 Ų4058.1 Ų58.124%0.24229%0.286CS..Hα-helixtrans-61.6-44.6178.1171.80000111R39 Y40 K46 K47 I79 F83R39-V43 WeakPolarHBondContact O-CG2 3.42Å; R39-V43 PolarHBondContact O-N 3.3Å; Y40-V43 PolarHBondContact O-N 3.38Å; Y40-V43 VanDerWaalsContact O-N 3.15Å; V43-K46 PolarHBondContact O-N 3.39Å; V43-K47 HydrophobicContact CG1-CG 4.3Å; V43-K47 WeakPolarHBondContact O-CB 3.37Å; V43-K47 VanDerWaalsContact O-CG 3.27Å; V43-K47 WeakPolarHBondContact O-CG 3.23Å; V43-K47 PolarHBondContact O-N 3Å; V43-I79 HydrophobicContact CG1-CD1 3.87Å; V43-I79 HydrophobicContact CG1-CG1 3.95Å; V43-F83 HydrophobicContact CB-CE1 4.12Å; V43-F83 HydrophobicContact CB-CZ 4.42Å; V43-F83 HydrophobicContact CG1-CE1 4.36Å; V43-F83 HydrophobicContact CG2-CE1 3.99Å; V43-F83 HydrophobicContact CG2-CZ 3.84Å
44V94.2Very high93.5Very high0 Ų061.1 Ų61.10%030%0.299CS..Hα-helixtrans-61-48.2178169.20000111.1Y40 A41 N42 K46 K47 A48 L67 V70 M71Y40-V44 HydrophobicContact CD1-CG2 3.77Å; Y40-V44 HydrophobicContact CE1-CG2 3.48Å; Y40-V44 VanDerWaalsContact CE1-CG2 3.48Å; Y40-V44 HydrophobicContact CE2-CG2 4.43Å; Y40-V44 HydrophobicContact CG-CG2 4.39Å; Y40-V44 WeakPolarHBondContact O-CG2 3.5Å; Y40-V44 PolarHBondContact O-N 2.98Å; A41-V44 PolarHBondContact O-N 3.45Å; N42-V44 VanDerWaalsContact C-N 3.35Å; N42-V44 PolarHBondContact O-N 2.81Å; V44-K46 VanDerWaalsContact C-N 3.29Å; V44-K46 PolarHBondContact O-N 3.45Å; V44-K47 PolarHBondContact O-N 2.89Å; V44-A48 WeakPolarHBondContact O-CB 3.49Å; V44-A48 PolarHBondContact O-N 3.17Å; V44-L67 HydrophobicContact CG1-CD2 3.67Å; V44-V70 HydrophobicContact CB-CG1 4.34Å; V44-V70 HydrophobicContact CG1-CB 4.26Å; V44-V70 HydrophobicContact CG1-CG1 3.94Å; V44-V70 HydrophobicContact CG2-CG1 4.29Å; V44-M71 HydrophobicContact CB-CG 4.37Å; V44-M71 HydrophobicContact CG1-CG 3.54Å; V44-M71 HydrophobicContact CG1-SD 4.31Å; V44-M71 HydrophobicContact CG2-CG 3.98Å
45C93.9Very high93.4Very high0 Ų061.2 Ų61.20%030%0.297CS..Hα-helixtrans-60.2-41.2178.2-64.90000111.4A41 N42 K47 A48 D49 I50 L52A41-C45 WeakPolarHBondContact O-CB 3.5Å; A41-C45 PolarHBondContact O-N 3.11Å; A41-C45 PolarHBondContact O-SG 3.05Å; N42-C45 PolarHBondContact O-N 3.43Å; C45-K47 VanDerWaalsContact C-N 3.3Å; C45-K47 PolarHBondContact O-N 3.15Å; C45-A48 PolarHBondContact O-N 2.97Å; C45-D49 PolarHBondContact O-N 3.47Å; C45-I50 PolarHBondContact O-N 3.42Å; C45-L52 HydrophobicContact CB-CG 4.46Å
46K93.6Very high93.3Very high128 Ų12860.1 Ų60.156%0.55729%0.286SS*.Hα-helixtrans-66.4-28.4175.2-75.2-178.3173.5-1760113.8N42 V43 V44 L52N42-K46 WeakPolarHBondContact O-CB 3.26Å; N42-K46 WeakPolarHBondContact O-CG 3.46Å; N42-K46 PolarHBondContact O-N 3.36Å; N42-K46 WeakPolarHBondContact OD1-CD 3.35Å; N42-K46 WeakPolarHBondContact OD1-CE 3.43Å; V43-K46 PolarHBondContact O-N 3.39Å; V44-K46 VanDerWaalsContact C-N 3.29Å; V44-K46 PolarHBondContact O-N 3.45Å; K46-L52 HydrophobicContact CG-CD1 4.27Å
47K93.3Very high93Very high87 Ų8759.8 Ų59.838%0.37828%0.284SS..Hα-helixtrans-85.9-24.2177.4-70.1-60-176-176.80113V43 V44 C45 D49 V70 Y77 I79V43-K47 HydrophobicContact CG1-CG 4.3Å; V43-K47 WeakPolarHBondContact O-CB 3.37Å; V43-K47 VanDerWaalsContact O-CG 3.27Å; V43-K47 WeakPolarHBondContact O-CG 3.23Å; V43-K47 PolarHBondContact O-N 3Å; V44-K47 PolarHBondContact O-N 2.89Å; C45-K47 VanDerWaalsContact C-N 3.3Å; C45-K47 PolarHBondContact O-N 3.15Å; K47-D49 VanDerWaalsContact C-N 3.28Å; K47-V70 HydrophobicContact CB-CG1 3.98Å; K47-Y77 WeakPolarHBondContact CD-O 3.49Å; K47-Y77 WeakPolarHBondContact CE-O 3.5Å; K47-I79 HydrophobicContact CG-CG1 4.48Å
48A93Very high92.8Very high12 Ų1261.1 Ų61.110%0.09928%0.28CS..THydrogen-bonded Turntrans-85-1172.400000113V44 C45 I50 L67 V70V44-A48 WeakPolarHBondContact O-CB 3.49Å; V44-A48 PolarHBondContact O-N 3.17Å; C45-A48 PolarHBondContact O-N 2.97Å; A48-I50 VanDerWaalsContact C-N 3.27Å; A48-I50 HydrophobicContact CB-CD1 3.83Å; A48-I50 HydrophobicContact CB-CG1 4.05Å; A48-I50 PolarHBondContact O-N 3.42Å; A48-L67 HydrophobicContact CB-CD2 4.02Å; A48-L67 HydrophobicContact CB-CG 4.46Å; A48-V70 HydrophobicContact CB-CG2 4.32Å
49D92.4Very high92.5Very high148 Ų14853.5 Ų53.579%0.79125%0.252SS*.THydrogen-bonded Turntrans5537.9-175.2-62-46000113.8C45 K47C45-D49 PolarHBondContact O-N 3.47Å; K47-D49 VanDerWaalsContact C-N 3.28Å
50I90.7Very high92.4Very high6 Ų649 Ų493%0.03124%0.243CC..  trans-100.5134.9177.7-61.1168.4000110I26 C45 A48 L52 L59 E63 L67I26-I50 HydrophobicContact CD1-CD1 4.4Å; I26-I50 HydrophobicContact CD1-CG2 3.62Å; C45-I50 PolarHBondContact O-N 3.42Å; A48-I50 VanDerWaalsContact C-N 3.27Å; A48-I50 HydrophobicContact CB-CD1 3.83Å; A48-I50 HydrophobicContact CB-CG1 4.05Å; A48-I50 PolarHBondContact O-N 3.42Å; I50-L52 PolarHBondContact O-N 3.43Å; I50-L59 HydrophobicContact CD1-CD2 4.14Å; I50-L59 HydrophobicContact CG2-CD2 4Å; I50-E63 HydrophobicContact CD1-CB 3.97Å; I50-E63 HydrophobicContact CD1-CG 4.46Å; I50-E63 HydrophobicContact CG1-CB 4.45Å; I50-E63 HydrophobicContact CG1-CG 4.41Å; I50-L67 HydrophobicContact CD1-CD1 3.59Å; I50-L67 HydrophobicContact CD1-CD2 3.78Å; I50-L67 HydrophobicContact CD1-CG 3.46Å; I50-L67 VanDerWaalsContact CD1-CG 3.46Å
51D92.4Very high92.1Very high77 Ų7754.5 Ų54.541%0.41227%0.269SS..  trans-63.1127.9175.1177.720.6000111.3N53 K54D51-N53 PolarHBondContact O-N 2.91Å; D51-N53 PolarHBondContact OD1-N 3.21Å; D51-K54 HydrophobicContact CB-CD 4.44Å; D51-K54 HydrophobicContact CB-CG 4.13Å; D51-K54 PolarHBondContact O-N 2.87Å
52L90.1Very high92Very high49 Ų4959.8 Ų59.826%0.25730%0.297SS..THydrogen-bonded Turntrans-70.8-17.1-179.2-66.291.6000112.9M27 C45 K46 I50M27-L52 HydrophobicContact SD-CD2 4.31Å; C45-L52 HydrophobicContact CB-CG 4.46Å; K46-L52 HydrophobicContact CG-CD1 4.27Å; I50-L52 PolarHBondContact O-N 3.43Å
53N90.6Very high91.9Very high85 Ų8559.1 Ų59.146%0.45529%0.293SS..THydrogen-bonded Turntrans-85.6-18.1178.2-70.3-53.6000114K25 D51K25-N53 PolarHBondContact NZ-OD1 3.42Å; K25-N53 VanDerWaalsContact NZ-OD1 3.08Å; D51-N53 PolarHBondContact O-N 2.91Å; D51-N53 PolarHBondContact OD1-N 3.21Å
54K90.1Very high91.8Very high64 Ų6458 Ų5828%0.27829%0.286SS..SBendtrans-59.6146.2173.7-77.3-175.9177.9-171.90111.2I26 D51 E63I26-K54 PolarHBondContact N-O 3.36Å; I26-K54 VanDerWaalsContact N-O 3.11Å; D51-K54 HydrophobicContact CB-CD 4.44Å; D51-K54 HydrophobicContact CB-CG 4.13Å; D51-K54 PolarHBondContact O-N 2.87Å; K54-E63 IonicContact NZ-OE1 2.82Å; K54-E63 PolarHBondContact NZ-OE1 3.23Å; K54-E63 IonicContact NZ-OE2 3.53Å
55R91.6Very high91.8Very high118 Ų11864.2 Ų64.245%0.44532%0.315SS..BIsolated β-bridgetrans-79.3152.2168.6-63.6-174.1-177.9-117.69109.8F9 Q23 G57 E58F9-R55 HydrophobicContact CE2-CB 4.36Å; Q23-R55 WeakPolarHBondContact O-CD 3.5Å; Q23-R55 PolarHBondContact O-NH1 2.93Å; R55-G57 PolarHBondContact O-N 3.21Å; R55-E58 HydrophobicContact CB-CG 4.04Å; R55-E58 PolarHBondContact N-OE2 3.28Å; R55-E58 PolarHBondContact O-N 2.96Å; R55-E58 VanDerWaalsContact O-N 3.15Å
56A91.8Very high91.7Very high2 Ų269.9 Ų69.92%0.01734%0.34CS..G310 helixtrans-62.7-31.4179.800000112.2L13 I20 G22 L24 A29 E58 L59L13-A56 HydrophobicContact CD1-CB 4.11Å; L13-A56 VanDerWaalsContact CD1-O 3.29Å; L13-A56 WeakPolarHBondContact CD1-O 3.47Å; I20-A56 HydrophobicContact CG2-CB 4.4Å; G22-A56 PolarHBondContact O-N 3.15Å; L24-A56 PolarHBondContact O-N 3.42Å; A29-A56 HydrophobicContact CB-CB 3.53Å; A56-E58 PolarHBondContact O-N 3Å; A56-L59 HydrophobicContact CB-CD1 4.42Å; A56-L59 WeakPolarHBondContact O-CB 3.32Å; A56-L59 WeakPolarHBondContact O-CD1 3.34Å; A56-L59 WeakPolarHBondContact O-CG 3.49Å; A56-L59 PolarHBondContact O-N 3.19Å
57G90.1Very high91.7Very high1 Ų164.1 Ų64.11%0.0132%0.315CS..G310 helixtrans-72.1-11.4177.200000115.4Q10 G22 R55Q10-G57 PolarHBondContact N-O 3.49Å; Q10-G57 WeakPolarHBondContact O-CA 3.08Å; G22-G57 PolarHBondContact O-N 2.89Å; R55-G57 PolarHBondContact O-N 3.21Å
58E91Very high91.7Very high67 Ų6761.9 Ų61.931%0.31331%0.308SS..G310 helixtrans-92.2-1.8177.6-59.6165.7-174.900112.1P6 F9 R55 A56P6-E58 HydrophobicContact CG-CG 4.08Å; F9-E58 HydrophobicContact CD2-CG 4.16Å; F9-E58 HydrophobicContact CE2-CG 4.18Å; R55-E58 HydrophobicContact CB-CG 4.04Å; R55-E58 PolarHBondContact N-OE2 3.28Å; R55-E58 PolarHBondContact O-N 2.96Å; R55-E58 VanDerWaalsContact O-N 3.15Å; A56-E58 PolarHBondContact O-N 3Å
59L89.6Confident91.7Very high17 Ų1763.5 Ų63.59%0.08932%0.317CS..  trans-70139.3-179.5-73.4162.1000111.4I26 I50 A56 E63 V64 L67I26-L59 HydrophobicContact CD1-CD1 3.51Å; I26-L59 HydrophobicContact CD1-CD2 3.54Å; I26-L59 HydrophobicContact CD1-CG 3.95Å; I26-L59 HydrophobicContact CG1-CD1 3.99Å; I50-L59 HydrophobicContact CD1-CD2 4.14Å; I50-L59 HydrophobicContact CG2-CD2 4Å; A56-L59 HydrophobicContact CB-CD1 4.42Å; A56-L59 WeakPolarHBondContact O-CB 3.32Å; A56-L59 WeakPolarHBondContact O-CD1 3.34Å; A56-L59 WeakPolarHBondContact O-CG 3.49Å; A56-L59 PolarHBondContact O-N 3.19Å; L59-E63 WeakPolarHBondContact CA-OE2 3.46Å; L59-E63 HydrophobicContact CD2-CB 3.69Å; L59-E63 HydrophobicContact CD2-CG 4.46Å; L59-E63 WeakPolarHBondContact CD2-OE2 3.42Å; L59-V64 HydrophobicContact CB-CG2 3.84Å; L59-V64 HydrophobicContact CD1-CG2 4.23Å; L59-L67 HydrophobicContact CD1-CD1 4.14Å; L59-L67 HydrophobicContact CD2-CD1 4.4Å
60T91.6Very high91.8Very high72 Ų7256.5 Ų56.544%0.44228%0.28SS..  trans-77.1157.1165.4680000110.6D62 E63 V64T60-D62 PolarHBondContact O-N 2.99Å; T60-E63 PolarHBondContact N-OE2 3.48Å; T60-E63 VanDerWaalsContact N-OE2 3.12Å; T60-E63 WeakPolarHBondContact O-CB 3.38Å; T60-E63 PolarHBondContact O-N 3.49Å; T60-E63 WeakPolarHBondContact OG1-CG 3.33Å; T60-E63 PolarHBondContact OG1-N 3.48Å; T60-V64 WeakPolarHBondContact O-CG2 3.49Å; T60-V64 PolarHBondContact O-N 2.9Å
61E90.1Very high91.9Very high124 Ų12456.3 Ų56.358%0.57928%0.279SS*.Hα-helixtrans-56.2-39177.6-159.669.9-15600111.4E63 V64 E65E61-E63 PolarHBondContact O-N 2.97Å; E61-V64 WeakPolarHBondContact O-CB 3.4Å; E61-V64 PolarHBondContact O-N 3.03Å; E61-E65 PolarHBondContact O-N 3.18Å
62D92.4Very high91.8Very high112 Ų11255.3 Ų55.360%0.59928%0.278SS*.Hα-helixtrans-64.2-38.5177.1-55.2-33.4000112.5T60 V64 E65 K66T60-D62 PolarHBondContact O-N 2.99Å; D62-V64 VanDerWaalsContact C-N 3.34Å; D62-E65 PolarHBondContact O-N 3.25Å; D62-K66 WeakPolarHBondContact O-CB 3.29Å; D62-K66 WeakPolarHBondContact O-CG 3.33Å; D62-K66 PolarHBondContact O-N 3.31Å
63E92.8Very high92Very high33 Ų3356.6 Ų56.615%0.15429%0.285CS..Hα-helixtrans-67.1-37.9175.2-73.1176.6143.900110.7I50 K54 L59 T60 E61 K66 L67I50-E63 HydrophobicContact CD1-CB 3.97Å; I50-E63 HydrophobicContact CD1-CG 4.46Å; I50-E63 HydrophobicContact CG1-CB 4.45Å; I50-E63 HydrophobicContact CG1-CG 4.41Å; K54-E63 IonicContact NZ-OE1 2.82Å; K54-E63 PolarHBondContact NZ-OE1 3.23Å; K54-E63 IonicContact NZ-OE2 3.53Å; L59-E63 WeakPolarHBondContact CA-OE2 3.46Å; L59-E63 HydrophobicContact CD2-CB 3.69Å; L59-E63 HydrophobicContact CD2-CG 4.46Å; L59-E63 WeakPolarHBondContact CD2-OE2 3.42Å; T60-E63 PolarHBondContact N-OE2 3.48Å; T60-E63 VanDerWaalsContact N-OE2 3.12Å; T60-E63 WeakPolarHBondContact O-CB 3.38Å; T60-E63 PolarHBondContact O-N 3.49Å; T60-E63 WeakPolarHBondContact OG1-CG 3.33Å; T60-E63 PolarHBondContact OG1-N 3.48Å; E61-E63 PolarHBondContact O-N 2.97Å; E63-K66 PolarHBondContact O-N 3.22Å; E63-L67 WeakPolarHBondContact O-CG 3.44Å; E63-L67 PolarHBondContact O-N 3.37Å
64V92.8Very high92Very high17 Ų1752.8 Ų52.810%0.10327%0.265CS..Hα-helixtrans-64-45.5174.6177.50000110.8L13 V15 L59 T60 E61 D62 K66 L67 V68L13-V64 HydrophobicContact CD2-CG2 3.78Å; V15-V64 HydrophobicContact CG2-CG1 4Å; L59-V64 HydrophobicContact CB-CG2 3.84Å; L59-V64 HydrophobicContact CD1-CG2 4.23Å; T60-V64 WeakPolarHBondContact O-CG2 3.49Å; T60-V64 PolarHBondContact O-N 2.9Å; E61-V64 WeakPolarHBondContact O-CB 3.4Å; E61-V64 PolarHBondContact O-N 3.03Å; D62-V64 VanDerWaalsContact C-N 3.34Å; V64-K66 PolarHBondContact O-N 3.15Å; V64-L67 WeakPolarHBondContact O-CB 3.36Å; V64-L67 PolarHBondContact O-N 3.22Å; V64-V68 WeakPolarHBondContact O-CG2 3.42Å; V64-V68 PolarHBondContact O-N 3.18Å
65E93.2Very high92.1Very high129 Ų12956 Ų5660%0.60328%0.275SS*.Hα-helixtrans-65.2-40.1178.4-172.3162.5-157.700111.9E61 D62 L67 V68 T69E61-E65 PolarHBondContact O-N 3.18Å; D62-E65 PolarHBondContact O-N 3.25Å; E65-L67 VanDerWaalsContact C-N 3.33Å; E65-L67 PolarHBondContact O-N 3.05Å; E65-V68 PolarHBondContact O-N 2.86Å; E65-T69 WeakPolarHBondContact O-CG2 3.29Å; E65-T69 PolarHBondContact O-N 3.38Å; E65-T69 PolarHBondContact O-OG1 2.93Å
66K93.2Very high92.1Very high120 Ų12057.2 Ų57.252%0.52229%0.286SS..Hα-helixtrans-58-43.4171-78.2176.7-175.7175.80112.2D62 E63 V64 V68 T69 V70D62-K66 WeakPolarHBondContact O-CB 3.29Å; D62-K66 WeakPolarHBondContact O-CG 3.33Å; D62-K66 PolarHBondContact O-N 3.31Å; E63-K66 PolarHBondContact O-N 3.22Å; V64-K66 PolarHBondContact O-N 3.15Å; K66-V68 PolarHBondContact O-N 2.94Å; K66-T69 WeakPolarHBondContact CA-OG1 3.49Å; K66-T69 PolarHBondContact O-N 2.96Å; K66-T69 PolarHBondContact O-OG1 3.5Å; K66-V70 WeakPolarHBondContact O-CB 3.39Å; K66-V70 WeakPolarHBondContact O-CG2 3.5Å; K66-V70 PolarHBondContact O-N 2.7Å
67L92.9Very high92.1Very high6 Ų661 Ų613%0.03130%0.3CS..Hα-helixtrans-60.6-46.8175.3-75.5163.4000111.6I26 I30 V44 A48 I50 L59 E63 V64 E65 T69 V70 M71I26-L67 HydrophobicContact CD1-CD1 3.74Å; I26-L67 HydrophobicContact CG1-CD1 4.48Å; I30-L67 HydrophobicContact CD1-CD1 3.98Å; I30-L67 HydrophobicContact CD1-CD2 4.02Å; V44-L67 HydrophobicContact CG1-CD2 3.67Å; A48-L67 HydrophobicContact CB-CD2 4.02Å; A48-L67 HydrophobicContact CB-CG 4.46Å; I50-L67 HydrophobicContact CD1-CD1 3.59Å; I50-L67 HydrophobicContact CD1-CD2 3.78Å; I50-L67 HydrophobicContact CD1-CG 3.46Å; I50-L67 VanDerWaalsContact CD1-CG 3.46Å; L59-L67 HydrophobicContact CD1-CD1 4.14Å; L59-L67 HydrophobicContact CD2-CD1 4.4Å; E63-L67 WeakPolarHBondContact O-CG 3.44Å; E63-L67 PolarHBondContact O-N 3.37Å; V64-L67 WeakPolarHBondContact O-CB 3.36Å; V64-L67 PolarHBondContact O-N 3.22Å; E65-L67 VanDerWaalsContact C-N 3.33Å; E65-L67 PolarHBondContact O-N 3.05Å; L67-T69 VanDerWaalsContact C-N 3.34Å; L67-T69 PolarHBondContact O-N 2.85Å; L67-V70 PolarHBondContact O-N 3.44Å; L67-M71 WeakPolarHBondContact O-CB 3.05Å; L67-M71 WeakPolarHBondContact O-CG 3.41Å; L67-M71 PolarHBondContact O-N 2.93Å
68V93.3Very high92.1Very high40 Ų4069.3 Ų69.324%0.24234%0.336CS..Hα-helixtrans-62.5-41.2-179.2173.80000111.7V15 M16 V64 E65 K66 M71 S72V15-V68 HydrophobicContact CG1-CG2 3.66Å; M16-V68 HydrophobicContact SD-CG1 4.13Å; V64-V68 WeakPolarHBondContact O-CG2 3.42Å; V64-V68 PolarHBondContact O-N 3.18Å; E65-V68 PolarHBondContact O-N 2.86Å; K66-V68 PolarHBondContact O-N 2.94Å; V68-M71 PolarHBondContact O-N 3.45Å; V68-S72 WeakPolarHBondContact O-CB 3.44Å; V68-S72 PolarHBondContact O-N 3.31Å; V68-S72 PolarHBondContact O-OG 3.39Å
69T93.6Very high92.1Very high47 Ų4766.4 Ų66.429%0.28832%0.323SS..Hα-helixtrans-67.6-43.2178.2550000111.9E65 K66 L67 M71 S72 N73 Y77E65-T69 WeakPolarHBondContact O-CG2 3.29Å; E65-T69 PolarHBondContact O-N 3.38Å; E65-T69 PolarHBondContact O-OG1 2.93Å; K66-T69 WeakPolarHBondContact CA-OG1 3.49Å; K66-T69 PolarHBondContact O-N 2.96Å; K66-T69 PolarHBondContact O-OG1 3.5Å; L67-T69 VanDerWaalsContact C-N 3.34Å; L67-T69 PolarHBondContact O-N 2.85Å; T69-M71 VanDerWaalsContact C-N 3.32Å; T69-M71 PolarHBondContact O-N 3.46Å; T69-S72 PolarHBondContact O-N 2.93Å; T69-N73 PolarHBondContact O-N 2.63Å; T69-Y77 PolarHBondContact OG1-OH 3.41Å
70V93.8Very high92.3Very high1 Ų168.3 Ų68.31%0.00634%0.336CS..Hα-helixtrans-62.6-40.7174.9176.20000111.4V44 K47 A48 K66 L67 N73 P74 Y77V44-V70 HydrophobicContact CB-CG1 4.34Å; V44-V70 HydrophobicContact CG1-CB 4.26Å; V44-V70 HydrophobicContact CG1-CG1 3.94Å; V44-V70 HydrophobicContact CG2-CG1 4.29Å; K47-V70 HydrophobicContact CB-CG1 3.98Å; A48-V70 HydrophobicContact CB-CG2 4.32Å; K66-V70 WeakPolarHBondContact O-CB 3.39Å; K66-V70 WeakPolarHBondContact O-CG2 3.5Å; K66-V70 PolarHBondContact O-N 2.7Å; L67-V70 PolarHBondContact O-N 3.44Å; V70-N73 CarbonylContact O-C 3.57Å; V70-P74 WeakPolarHBondContact O-CA 3.2Å; V70-Y77 VanDerWaalsContact CA-CE2 3.48Å; V70-Y77 HydrophobicContact CB-CD2 4.05Å; V70-Y77 HydrophobicContact CB-CE2 4.13Å; V70-Y77 HydrophobicContact CB-CG 4.35Å; V70-Y77 HydrophobicContact CG1-CD2 4.16Å; V70-Y77 HydrophobicContact CG1-CG 4.15Å; V70-Y77 HydrophobicContact CG2-CD1 3.8Å; V70-Y77 HydrophobicContact CG2-CD2 3.84Å; V70-Y77 HydrophobicContact CG2-CE1 3.66Å; V70-Y77 HydrophobicContact CG2-CE2 3.71Å; V70-Y77 HydrophobicContact CG2-CG 3.86Å
71M92.5Very high92.4Very high2 Ų267.7 Ų67.71%0.0133%0.33CS..Hα-helixtrans-69.3-39179.8-69.4168.67200112.9I30 I33 V36 Y40 V44 L67 V68 T69 M99I30-M71 HydrophobicContact CG2-CE 3.65Å; I30-M71 HydrophobicContact CG2-SD 3.97Å; I33-M71 HydrophobicContact CD1-CE 3.5Å; I33-M71 VanDerWaalsContact CD1-CE 3.5Å; V36-M71 HydrophobicContact CB-CE 4.45Å; V36-M71 HydrophobicContact CG1-CE 4.41Å; V36-M71 HydrophobicContact CG2-CE 3.38Å; Y40-M71 HydrophobicContact CE1-CG 4.33Å; Y40-M71 PolarHBondContact OH-O 3.34Å; V44-M71 HydrophobicContact CB-CG 4.37Å; V44-M71 HydrophobicContact CG1-CG 3.54Å; V44-M71 HydrophobicContact CG1-SD 4.31Å; V44-M71 HydrophobicContact CG2-CG 3.98Å; L67-M71 WeakPolarHBondContact O-CB 3.05Å; L67-M71 WeakPolarHBondContact O-CG 3.41Å; L67-M71 PolarHBondContact O-N 2.93Å; V68-M71 PolarHBondContact O-N 3.45Å; T69-M71 VanDerWaalsContact C-N 3.32Å; T69-M71 PolarHBondContact O-N 3.46Å; M71-M99 HydrophobicContact CB-CE 3.58Å; M71-M99 HydrophobicContact CB-SD 4.09Å; M71-M99 HydrophobicContact CE-CE 3.48Å; M71-M99 VanDerWaalsContact CE-CE 3.48Å; M71-M99 HydrophobicContact CE-SD 3.5Å; M71-M99 WeakPolarHBondContact CE-SD 3.27Å; M71-M99 HydrophobicContact CG-CE 4.44Å; M71-M99 HydrophobicContact SD-CE 4.48Å
72S91.7Very high92.6Very high55 Ų5569.3 Ų69.339%0.38533%0.331SS..Hα-helixtrans-73.1-38179.3-60.50000112.1V68 T69 P74V68-S72 WeakPolarHBondContact O-CB 3.44Å; V68-S72 PolarHBondContact O-N 3.31Å; V68-S72 PolarHBondContact O-OG 3.39Å; T69-S72 PolarHBondContact O-N 2.93Å; S72-P74 WeakPolarHBondContact O-CD 3.44Å
73N92.3Very high92.7Very high76 Ų7665.5 Ų65.541%0.40631%0.309SS..  trans-118.859.5-175.4-64.5-48.9000113T69 V70 R75 Q76 Y77T69-N73 PolarHBondContact O-N 2.63Å; V70-N73 CarbonylContact O-C 3.57Å; N73-R75 PolarHBondContact O-N 2.91Å; N73-R75 VanDerWaalsContact O-N 3.11Å; N73-Q76 HydrophobicContact CB-CB 4.45Å; N73-Q76 HydrophobicContact CB-CG 4.32Å; N73-Q76 PolarHBondContact O-N 3.37Å; N73-Q76 VanDerWaalsContact O-N 3.17Å; N73-Y77 WeakPolarHBondContact O-CD2 3.25Å
74P92.1Very high92.8Very high5 Ų564.1 Ų64.13%0.03230%0.303CS..THydrogen-bonded Turntrans-61.3-31.4-171.124.6-34.9000113.5V70 S72 Q76 Y77 I79 L84 Q97V70-P74 WeakPolarHBondContact O-CA 3.2Å; S72-P74 WeakPolarHBondContact O-CD 3.44Å; P74-Q76 VanDerWaalsContact C-N 3.35Å; P74-Q76 PolarHBondContact O-N 2.88Å; P74-Y77 PolarHBondContact O-N 3.01Å; P74-I79 HydrophobicContact CB-CB 4.04Å; P74-I79 HydrophobicContact CB-CD1 3.77Å; P74-I79 HydrophobicContact CB-CG1 4.35Å; P74-I79 HydrophobicContact CB-CG2 4.37Å; P74-I79 VanDerWaalsContact O-CB 3.26Å; P74-I79 WeakPolarHBondContact O-CB 3.35Å; P74-I79 WeakPolarHBondContact O-CG1 3.39Å; P74-I79 PolarHBondContact O-N 3.03Å; P74-I79 VanDerWaalsContact O-N 3.13Å; P74-L84 HydrophobicContact CB-CD2 3.72Å; P74-L84 HydrophobicContact CG-CD2 3.46Å; P74-L84 VanDerWaalsContact CG-CD2 3.46Å; P74-Q97 HydrophobicContact CG-CB 3.94Å
75R91.3Very high92.8Very high132 Ų13266.5 Ų66.550%0.49832%0.315SS..THydrogen-bonded Turntrans-66.5-35.9-178.2-59.4-177.679.8-1553.7112.4N73 Y77 K78 D81 L84N73-R75 PolarHBondContact O-N 2.91Å; N73-R75 VanDerWaalsContact O-N 3.11Å; R75-Y77 VanDerWaalsContact C-N 3.26Å; R75-Y77 PolarHBondContact O-N 2.88Å; R75-K78 PolarHBondContact O-N 2.88Å; R75-D81 IonicContact CZ-OD1 3.55Å; R75-D81 IonicContact CZ-OD2 3.8Å; R75-D81 IonicContact NE-OD1 2.81Å; R75-D81 PolarHBondContact NE-OD1 3.14Å; R75-D81 IonicContact NE-OD2 3.82Å; R75-D81 IonicContact NH2-OD1 3.45Å; R75-D81 PolarHBondContact NH2-OD1 3.32Å; R75-D81 IonicContact NH2-OD2 2.98Å; R75-D81 PolarHBondContact NH2-OD2 2.94Å; R75-L84 HydrophobicContact CG-CD1 3.91Å
76Q91.9Very high92.9Very high143 Ų14362.4 Ų62.467%0.66829%0.294SS*.THydrogen-bonded Turntrans-66-32.9178.4-67.7175.8-6.200111.3N73 P74 K78N73-Q76 HydrophobicContact CB-CB 4.45Å; N73-Q76 HydrophobicContact CB-CG 4.32Å; N73-Q76 PolarHBondContact O-N 3.37Å; N73-Q76 VanDerWaalsContact O-N 3.17Å; P74-Q76 VanDerWaalsContact C-N 3.35Å; P74-Q76 PolarHBondContact O-N 2.88Å; Q76-K78 PolarHBondContact O-N 2.78Å
77Y91.8Very high92.9Very high83 Ų8361.2 Ų61.233%0.32529%0.29SS..THydrogen-bonded Turntrans-88.423.4178.4-64.5-83.3000113.9K47 T69 V70 N73 P74 R75 I79K47-Y77 WeakPolarHBondContact CD-O 3.49Å; K47-Y77 WeakPolarHBondContact CE-O 3.5Å; T69-Y77 PolarHBondContact OG1-OH 3.41Å; V70-Y77 VanDerWaalsContact CA-CE2 3.48Å; V70-Y77 HydrophobicContact CB-CD2 4.05Å; V70-Y77 HydrophobicContact CB-CE2 4.13Å; V70-Y77 HydrophobicContact CB-CG 4.35Å; V70-Y77 HydrophobicContact CG1-CD2 4.16Å; V70-Y77 HydrophobicContact CG1-CG 4.15Å; V70-Y77 HydrophobicContact CG2-CD1 3.8Å; V70-Y77 HydrophobicContact CG2-CD2 3.84Å; V70-Y77 HydrophobicContact CG2-CE1 3.66Å; V70-Y77 HydrophobicContact CG2-CE2 3.71Å; V70-Y77 HydrophobicContact CG2-CG 3.86Å; N73-Y77 WeakPolarHBondContact O-CD2 3.25Å; P74-Y77 PolarHBondContact O-N 3.01Å; R75-Y77 VanDerWaalsContact C-N 3.26Å; R75-Y77 PolarHBondContact O-N 2.88Å; Y77-I79 VanDerWaalsContact C-N 3.26Å; Y77-I79 PolarHBondContact O-N 3.11Å
78K90.3Very high93Very high175 Ų17568.5 Ų68.576%0.76132%0.322SS*.THydrogen-bonded Turntrans59.830.9177-52.2178.2179.1177.50113.5R75 Q76R75-K78 PolarHBondContact O-N 2.88Å; Q76-K78 PolarHBondContact O-N 2.78Å
79I91.3Very high93Very high6 Ų667.1 Ų67.13%0.03131%0.313CS..  trans-80126.6168.3-61.1179.9000108V43 K47 P74 Y77 F83 L84V43-I79 HydrophobicContact CG1-CD1 3.87Å; V43-I79 HydrophobicContact CG1-CG1 3.95Å; K47-I79 HydrophobicContact CG-CG1 4.48Å; P74-I79 HydrophobicContact CB-CB 4.04Å; P74-I79 HydrophobicContact CB-CD1 3.77Å; P74-I79 HydrophobicContact CB-CG1 4.35Å; P74-I79 HydrophobicContact CB-CG2 4.37Å; P74-I79 VanDerWaalsContact O-CB 3.26Å; P74-I79 WeakPolarHBondContact O-CB 3.35Å; P74-I79 WeakPolarHBondContact O-CG1 3.39Å; P74-I79 PolarHBondContact O-N 3.03Å; P74-I79 VanDerWaalsContact O-N 3.13Å; Y77-I79 VanDerWaalsContact C-N 3.26Å; Y77-I79 PolarHBondContact O-N 3.11Å; I79-F83 HydrophobicContact CG2-CB 3.98Å; I79-F83 HydrophobicContact CG2-CD1 3.54Å; I79-F83 HydrophobicContact CG2-CE1 4.45Å; I79-F83 HydrophobicContact CG2-CG 4.15Å; I79-L84 HydrophobicContact CG2-CD2 4.29Å
80P93.3Very high92.9Very high57 Ų5769.2 Ų69.237%0.3733%0.325SS..  trans-64.1147.7-177.1-23.333.7000114W82 F83P80-W82 VanDerWaalsContact C-N 3.26Å; P80-W82 HydrophobicContact CB-CD2 4.14Å; P80-W82 HydrophobicContact CB-CG 4.11Å; P80-W82 HydrophobicContact CB-CZ2 4.05Å; P80-W82 HydrophobicContact CG-CZ2 3.88Å; P80-W82 PolarHBondContact O-N 3.27Å; P80-F83 VanDerWaalsContact O-CB 3.23Å; P80-F83 WeakPolarHBondContact O-CB 3.43Å; P80-F83 PolarHBondContact O-N 3.18Å
81D93.3Very high92.7Very high59 Ų5974 Ų7432%0.31635%0.351SS..G310 helixtrans-60.8-33.1-177.7-72.2-14.5000113R75 F83 L84 Q87R75-D81 IonicContact CZ-OD1 3.55Å; R75-D81 IonicContact CZ-OD2 3.8Å; R75-D81 IonicContact NE-OD1 2.81Å; R75-D81 PolarHBondContact NE-OD1 3.14Å; R75-D81 IonicContact NE-OD2 3.82Å; R75-D81 IonicContact NH2-OD1 3.45Å; R75-D81 PolarHBondContact NH2-OD1 3.32Å; R75-D81 IonicContact NH2-OD2 2.98Å; R75-D81 PolarHBondContact NH2-OD2 2.94Å; D81-F83 PolarHBondContact O-N 2.72Å; D81-L84 PolarHBondContact O-N 3.49Å; D81-Q87 WeakPolarHBondContact O-CG 3.48Å
82W94.1Very high92.8Very high157 Ų15779 Ų7960%0.59538%0.378SS*.G310 helixtrans-67.4-14.3176.560.7-103.5000113.8P80 Q87P80-W82 VanDerWaalsContact C-N 3.26Å; P80-W82 HydrophobicContact CB-CD2 4.14Å; P80-W82 HydrophobicContact CB-CG 4.11Å; P80-W82 HydrophobicContact CB-CZ2 4.05Å; P80-W82 HydrophobicContact CG-CZ2 3.88Å; P80-W82 PolarHBondContact O-N 3.27Å; W82-Q87 VanDerWaalsContact C-NE2 3.28Å; W82-Q87 PolarHBondContact O-NE2 3.07Å
83F94.6Very high92.8Very high33 Ų3378.2 Ų78.215%0.14538%0.378CS..G310 helixtrans-87.4-15.8-180-164.2-111.6000112.8R39 Y40 V43 I79 P80 D81R39-F83 HydrophobicContact CB-CZ 4.39Å; R39-F83 HydrophobicContact CG-CE2 3.95Å; R39-F83 HydrophobicContact CG-CZ 3.88Å; Y40-F83 AromaticContact CD2-CD1 3.91Å; Y40-F83 HydrophobicContact CD2-CD1 3.91Å; Y40-F83 AromaticContact CD2-CE1 3.51Å; Y40-F83 HydrophobicContact CD2-CE1 3.51Å; Y40-F83 HydrophobicContact CE2-CD1 4.33Å; Y40-F83 HydrophobicContact CE2-CE1 4.28Å; Y40-F83 HydrophobicContact CG-CE1 4.33Å; V43-F83 HydrophobicContact CB-CE1 4.12Å; V43-F83 HydrophobicContact CB-CZ 4.42Å; V43-F83 HydrophobicContact CG1-CE1 4.36Å; V43-F83 HydrophobicContact CG2-CE1 3.99Å; V43-F83 HydrophobicContact CG2-CZ 3.84Å; I79-F83 HydrophobicContact CG2-CB 3.98Å; I79-F83 HydrophobicContact CG2-CD1 3.54Å; I79-F83 HydrophobicContact CG2-CE1 4.45Å; I79-F83 HydrophobicContact CG2-CG 4.15Å; P80-F83 VanDerWaalsContact O-CB 3.23Å; P80-F83 WeakPolarHBondContact O-CB 3.43Å; P80-F83 PolarHBondContact O-N 3.18Å; D81-F83 PolarHBondContact O-N 2.72Å
84L94.8Very high92.8Very high4 Ų481.1 Ų81.12%0.02139%0.387CS..SBendtrans-77.5149.6-176.2-54.8179.9000111.2P74 R75 I79 D81 Q87 H95 Q97P74-L84 HydrophobicContact CB-CD2 3.72Å; P74-L84 HydrophobicContact CG-CD2 3.46Å; P74-L84 VanDerWaalsContact CG-CD2 3.46Å; R75-L84 HydrophobicContact CG-CD1 3.91Å; I79-L84 HydrophobicContact CG2-CD2 4.29Å; D81-L84 PolarHBondContact O-N 3.49Å; L84-Q87 WeakPolarHBondContact O-CG 3.28Å; L84-Q87 PolarHBondContact O-NE2 2.84Å; L84-H95 HydrophobicContact CD1-CB 3.91Å; L84-Q97 HydrophobicContact CD2-CB 4.27Å
85N94.4Very high92.9Very high66 Ų6683.5 Ų83.535%0.35340%0.398SS..SBendtrans-78.4-26-176.669.19.6000114S96 Q97 L98N85-S96 PolarHBondContact OD1-O 3.37Å; N85-Q97 PolarHBondContact ND2-NE2 2.81Å; N85-Q97 WeakPolarHBondContact OD1-CA 3.45Å; N85-L98 PolarHBondContact ND2-N 2.96Å; N85-L98 PolarHBondContact ND2-O 2.99Å; N85-L98 PolarHBondContact OD1-N 2.89Å
86R94.4Very high93Very high44 Ų4479.2 Ų79.217%0.16639%0.388CS..BIsolated β-bridgetrans-118.895.1176.5-169.770.4171.2-161.90.8109.1D89 H95 S96 L98 D110R86-D89 HydrophobicContact CG-CB 4.32Å; R86-D89 IonicContact CZ-OD1 2.85Å; R86-D89 IonicContact NE-OD1 3.73Å; R86-D89 PolarHBondContact NE-OD1 2.83Å; R86-D89 IonicContact NH2-OD1 3.46Å; R86-D89 PolarHBondContact NH2-OD1 3.47Å; R86-H95 WeakPolarHBondContact O-CA 3.4Å; R86-S96 WeakPolarHBondContact CB-O 3.47Å; R86-S96 PolarHBondContact N-O 2.91Å; R86-S96 VanDerWaalsContact N-O 3.14Å; R86-S96 PolarHBondContact O-N 3.43Å; R86-L98 HydrophobicContact CB-CD1 3.71Å; R86-L98 HydrophobicContact CB-CG 3.83Å; R86-L98 HydrophobicContact CG-CD1 3.82Å; R86-L98 HydrophobicContact CG-CG 4.31Å; R86-D110 IonicContact CZ-OD1 3.77Å; R86-D110 IonicContact CZ-OD2 3.32Å; R86-D110 VanDerWaalsContact CZ-OD2 3.32Å; R86-D110 IonicContact NH1-OD1 3.82Å; R86-D110 IonicContact NH1-OD2 2.64Å; R86-D110 PolarHBondContact NH1-OD2 3.44Å; R86-D110 VanDerWaalsContact NH2-CG 3.35Å; R86-D110 IonicContact NH2-OD1 2.83Å; R86-D110 PolarHBondContact NH2-OD1 2.91Å; R86-D110 IonicContact NH2-OD2 3.14Å; R86-D110 PolarHBondContact NH2-OD2 3.1Å; R86-D110 VanDerWaalsContact NH2-OD2 3.14Å
87Q93.8Very high93.1Very high95 Ų9573.5 Ų73.544%0.44436%0.361SS..  trans-99.4131.5179.8-60.8174.829.400109.4D81 W82 L84 H95D81-Q87 WeakPolarHBondContact O-CG 3.48Å; W82-Q87 VanDerWaalsContact C-NE2 3.28Å; W82-Q87 PolarHBondContact O-NE2 3.07Å; L84-Q87 WeakPolarHBondContact O-CG 3.28Å; L84-Q87 PolarHBondContact O-NE2 2.84Å; Q87-H95 WeakPolarHBondContact CA-ND1 3.44Å
88K93.5Very high93.2Very high159 Ų15970.6 Ų70.669%0.69135%0.351SS*.SBendtrans47.269.1177.9-166.7179.6-178177.70112K94 H95K88-K94 PolarHBondContact N-O 3.07Å; K88-H95 PolarHBondContact N-CE1 3.28Å; K88-H95 PolarHBondContact N-ND1 2.85Å
89D94.1Very high93.4Very high11 Ų1162.6 Ų62.66%0.05932%0.316CS..  trans-55.9147-179.5-161.618.2000111.5R86 D91 G93 K94 K106R86-D89 HydrophobicContact CG-CB 4.32Å; R86-D89 IonicContact CZ-OD1 2.85Å; R86-D89 IonicContact NE-OD1 3.73Å; R86-D89 PolarHBondContact NE-OD1 2.83Å; R86-D89 IonicContact NH2-OD1 3.46Å; R86-D89 PolarHBondContact NH2-OD1 3.47Å; D89-D91 VanDerWaalsContact C-N 3.27Å; D89-D91 PolarHBondContact O-N 3.01Å; D89-G93 WeakPolarHBondContact O-CA 3.5Å; D89-G93 PolarHBondContact O-N 3.21Å; D89-K94 PolarHBondContact N-O 3.38Å; D89-K106 IonicContact OD2-NZ 3.12Å; D89-K106 PolarHBondContact OD2-NZ 3.46Å
90V91.2Very high93.5Very high91 Ų9163.1 Ų63.155%0.55232%0.321SS*.THydrogen-bonded Turntrans-67.7-32.1-174.1179.80000111.6
91D90.9Very high93.5Very high102 Ų10262.1 Ų62.155%0.54532%0.321SS..THydrogen-bonded Turntrans-82.7-54.4-177.2-51.9-42.8000111.2D89 K106D89-D91 VanDerWaalsContact C-N 3.27Å; D89-D91 PolarHBondContact O-N 3.01Å; D91-K106 IonicContact OD2-NZ 2.68Å; D91-K106 PolarHBondContact OD2-NZ 2.95Å
92D93Very high93.5Very high107 Ų10761.8 Ų61.857%0.57233%0.326SS*.THydrogen-bonded Turntrans-101.2-14.9-172-62.9-48.5000114.8K94D92-K94 HydrophobicContact CB-CB 4.36Å; D92-K94 HydrophobicContact CB-CD 4.2Å; D92-K94 HydrophobicContact CB-CG 4.12Å; D92-K94 PolarHBondContact O-N 3.34Å; D92-K94 VanDerWaalsContact O-N 3.07Å
93G92.1Very high93.5Very high37 Ų3757 Ų5738%0.38131%0.312SS..  trans69-2.2-17200000115.3D89D89-G93 WeakPolarHBondContact O-CA 3.5Å; D89-G93 PolarHBondContact O-N 3.21Å
94K92.4Very high93.5Very high138 Ų13859.9 Ų59.960%0.633%0.326SS*.  trans-76.2157.1-177.7-65.6174.1-173.5168.60112K88 D89 D92K88-K94 PolarHBondContact N-O 3.07Å; D89-K94 PolarHBondContact N-O 3.38Å; D92-K94 HydrophobicContact CB-CB 4.36Å; D92-K94 HydrophobicContact CB-CD 4.2Å; D92-K94 HydrophobicContact CB-CG 4.12Å; D92-K94 PolarHBondContact O-N 3.34Å; D92-K94 VanDerWaalsContact O-N 3.07Å
95H93.6Very high93.6Very high55 Ų5563.3 Ų63.326%0.25535%0.347SS..  trans-101.1128.5170.1-59.6-96.8000109.5L84 R86 Q87 K88L84-H95 HydrophobicContact CD1-CB 3.91Å; R86-H95 WeakPolarHBondContact O-CA 3.4Å; Q87-H95 WeakPolarHBondContact CA-ND1 3.44Å; K88-H95 PolarHBondContact N-CE1 3.28Å; K88-H95 PolarHBondContact N-ND1 2.85Å
96S93.3Very high93.6Very high42 Ų4262 Ų6229%0.29434%0.338SS..BIsolated β-bridgetrans-144.3155.2-177.657.50000111.9N85 R86N85-S96 PolarHBondContact OD1-O 3.37Å; R86-S96 WeakPolarHBondContact CB-O 3.47Å; R86-S96 PolarHBondContact N-O 2.91Å; R86-S96 VanDerWaalsContact N-O 3.14Å; R86-S96 PolarHBondContact O-N 3.43Å
97Q95.1Very high93.6Very high22 Ų2264.8 Ų64.810%0.10336%0.356CS..  trans-97109.9164.5-172.774.51.300108.6G35 Y40 P74 L84 N85 M99G35-Q97 PolarHBondContact O-NE2 3.19Å; Y40-Q97 HydrophobicContact CE1-CG 4.12Å; Y40-Q97 HydrophobicContact CE2-CG 3.99Å; Y40-Q97 WeakPolarHBondContact OH-CG 3.47Å; P74-Q97 HydrophobicContact CG-CB 3.94Å; L84-Q97 HydrophobicContact CD2-CB 4.27Å; N85-Q97 PolarHBondContact ND2-NE2 2.81Å; N85-Q97 WeakPolarHBondContact OD1-CA 3.45Å; Q97-M99 HydrophobicContact CG-CG 4.1Å
98L94.2Very high93.8Very high22 Ų2269.1 Ų69.112%0.11537%0.368CS..  trans-83132.4175-59.3175.3000110.1N85 R86 L103 K106N85-L98 PolarHBondContact ND2-N 2.96Å; N85-L98 PolarHBondContact ND2-O 2.99Å; N85-L98 PolarHBondContact OD1-N 2.89Å; R86-L98 HydrophobicContact CB-CD1 3.71Å; R86-L98 HydrophobicContact CB-CG 3.83Å; R86-L98 HydrophobicContact CG-CD1 3.82Å; R86-L98 HydrophobicContact CG-CG 4.31Å; L98-L103 HydrophobicContact CB-CB 4.05Å; L98-L103 HydrophobicContact CB-CD1 3.93Å; L98-L103 HydrophobicContact CD1-CD1 4.35Å; L98-K106 HydrophobicContact CD1-CB 3.71Å; L98-K106 HydrophobicContact CD1-CG 3.8Å; L98-K106 HydrophobicContact CD2-CG 4.22Å
99M94.4Very high93.9Very high8 Ų865.7 Ų65.74%0.03936%0.355CS..  trans-132.9159.5178.9-55.6-154.3-53.400111.9M16 I33 K34 V36 Y40 M71 Q97 G101 A102 L103M16-M99 HydrophobicContact CE-CB 4.45Å; M16-M99 HydrophobicContact CE-CE 3.7Å; M16-M99 HydrophobicContact CG-CE 3.9Å; M16-M99 HydrophobicContact SD-CE 4.37Å; I33-M99 HydrophobicContact CG2-CB 4.26Å; I33-M99 HydrophobicContact CG2-SD 4.43Å; K34-M99 CarbonylContact O-C 3.52Å; K34-M99 VanDerWaalsContact O-CA 3.27Å; K34-M99 WeakPolarHBondContact O-CA 3.15Å; V36-M99 HydrophobicContact CG2-CG 4.36Å; V36-M99 HydrophobicContact CG2-SD 3.25Å; V36-M99 WeakPolarHBondContact CG2-SD 3.23Å; Y40-M99 HydrophobicContact CE1-SD 4.45Å; M71-M99 HydrophobicContact CB-CE 3.58Å; M71-M99 HydrophobicContact CB-SD 4.09Å; M71-M99 HydrophobicContact CE-CE 3.48Å; M71-M99 VanDerWaalsContact CE-CE 3.48Å; M71-M99 HydrophobicContact CE-SD 3.5Å; M71-M99 WeakPolarHBondContact CE-SD 3.27Å; M71-M99 HydrophobicContact CG-CE 4.44Å; M71-M99 HydrophobicContact SD-CE 4.48Å; Q97-M99 HydrophobicContact CG-CG 4.1Å; M99-G101 PolarHBondContact O-N 3.39Å; M99-A102 WeakPolarHBondContact O-CB 3.4Å; M99-A102 PolarHBondContact O-N 3.46Å; M99-A102 VanDerWaalsContact O-N 3.08Å; M99-L103 PolarHBondContact O-N 2.75Å
100S92.4Very high94Very high17 Ų1766.5 Ų66.512%0.11936%0.359CS..Hα-helixtrans44-120.8177.370.80000113.2M16 K34 A102 L103M16-S100 VanDerWaalsContact O-CB 3.23Å; M16-S100 WeakPolarHBondContact O-CB 3.46Å; M16-S100 PolarHBondContact O-OG 2.78Å; K34-S100 PolarHBondContact O-N 2.68Å; S100-A102 PolarHBondContact O-N 3.14Å; S100-L103 PolarHBondContact O-N 2.64Å
101G93.1Very high94.2Very high36 Ų3664.1 Ų64.137%0.37134%0.343SS..Hα-helixtrans-67.3-34-177.100000113.3M99 L103 E104 T105M99-G101 PolarHBondContact O-N 3.39Å; G101-L103 VanDerWaalsContact C-N 3.26Å; G101-L103 PolarHBondContact O-N 2.83Å; G101-E104 PolarHBondContact O-N 3.05Å; G101-E104 VanDerWaalsContact O-N 3.11Å; G101-T105 PolarHBondContact O-N 2.85Å; G101-T105 PolarHBondContact O-OG1 3.1Å; G101-T105 VanDerWaalsContact O-OG1 3.1Å
102A93.9Very high94.5Very high52 Ų5263.5 Ų63.543%0.4334%0.337SS..Hα-helixtrans-62.8-35.3-179.600000112M99 S100 K106M99-A102 WeakPolarHBondContact O-CB 3.4Å; M99-A102 PolarHBondContact O-N 3.46Å; M99-A102 VanDerWaalsContact O-N 3.08Å; S100-A102 PolarHBondContact O-N 3.14Å; A102-K106 WeakPolarHBondContact O-CB 3.48Å; A102-K106 PolarHBondContact O-N 3.11Å
103L94.6Very high94.7Very high56 Ų5662.1 Ų62.129%0.29332%0.323SS..Hα-helixtrans-63.9-41.7175.1179.665.3000112K34 L98 M99 S100 G101 L107K34-L103 HydrophobicContact CB-CD2 4.34Å; L98-L103 HydrophobicContact CB-CB 4.05Å; L98-L103 HydrophobicContact CB-CD1 3.93Å; L98-L103 HydrophobicContact CD1-CD1 4.35Å; M99-L103 PolarHBondContact O-N 2.75Å; S100-L103 PolarHBondContact O-N 2.64Å; G101-L103 VanDerWaalsContact C-N 3.26Å; G101-L103 PolarHBondContact O-N 2.83Å; L103-L107 WeakPolarHBondContact O-CB 3.35Å; L103-L107 PolarHBondContact O-N 3.33Å; L103-L107 VanDerWaalsContact O-N 3.1Å
104E94.5Very high94.9Very high94 Ų9461.8 Ų61.844%0.43931%0.313SS..Hα-helixtrans-70.1-43.6179.9-65.5-177.8-173.300112K34 G101 L107 R108K34-E104 WeakPolarHBondContact CD-OE1 3.36Å; K34-E104 WeakPolarHBondContact CE-OE1 3.42Å; K34-E104 IonicContact NZ-OE1 2.55Å; K34-E104 PolarHBondContact NZ-OE1 3.5Å; G101-E104 PolarHBondContact O-N 3.05Å; G101-E104 VanDerWaalsContact O-N 3.11Å; E104-L107 PolarHBondContact O-N 2.55Å; E104-R108 PolarHBondContact O-N 3.24Å
105T96.1Very high95.1Very high75 Ų7558.2 Ų58.246%0.4630%0.297SS..Hα-helixtrans-59.1-48.7176.8-57.90000110.7G101 L107 R108 E109G101-T105 PolarHBondContact O-N 2.85Å; G101-T105 PolarHBondContact O-OG1 3.1Å; G101-T105 VanDerWaalsContact O-OG1 3.1Å; T105-L107 PolarHBondContact O-N 3.08Å; T105-R108 WeakPolarHBondContact O-CB 3.47Å; T105-R108 PolarHBondContact O-N 3.31Å; T105-R108 VanDerWaalsContact O-N 3.1Å; T105-E109 WeakPolarHBondContact CG2-OE1 3.44Å; T105-E109 WeakPolarHBondContact O-CG 3.39Å; T105-E109 PolarHBondContact O-N 2.65Å
106K95.4Very high95.3Very high38 Ų3865.8 Ų65.817%0.16532%0.323CS..Hα-helixtrans-62.8-39.7178.2-80.8-78.9168.5175.70112.9D89 D91 L98 A102 R108 E109 D110D89-K106 IonicContact OD2-NZ 3.12Å; D89-K106 PolarHBondContact OD2-NZ 3.46Å; D91-K106 IonicContact OD2-NZ 2.68Å; D91-K106 PolarHBondContact OD2-NZ 2.95Å; L98-K106 HydrophobicContact CD1-CB 3.71Å; L98-K106 HydrophobicContact CD1-CG 3.8Å; L98-K106 HydrophobicContact CD2-CG 4.22Å; A102-K106 WeakPolarHBondContact O-CB 3.48Å; A102-K106 PolarHBondContact O-N 3.11Å; K106-R108 VanDerWaalsContact C-N 3.31Å; K106-R108 PolarHBondContact O-N 3.3Å; K106-E109 WeakPolarHBondContact CD-OE2 3.37Å; K106-E109 WeakPolarHBondContact CE-OE2 3.15Å; K106-E109 IonicContact NZ-OE2 2.78Å; K106-E109 PolarHBondContact O-N 3.42Å; K106-D110 PolarHBondContact O-N 3.34Å
107L95.1Very high95.4Very high104 Ų10468.8 Ų68.855%0.54534%0.335SS..Hα-helixtrans-61.3-41.2173.8177.663.4000111.5L103 E104 T105 D110 L111L103-L107 WeakPolarHBondContact O-CB 3.35Å; L103-L107 PolarHBondContact O-N 3.33Å; L103-L107 VanDerWaalsContact O-N 3.1Å; E104-L107 PolarHBondContact O-N 2.55Å; T105-L107 PolarHBondContact O-N 3.08Å; L107-D110 PolarHBondContact O-N 3.43Å; L107-L111 HydrophobicContact CD1-CD1 4.49Å; L107-L111 HydrophobicContact CG-CD1 4.36Å; L107-L111 VanDerWaalsContact O-CG 3.28Å; L107-L111 WeakPolarHBondContact O-CG 3.3Å; L107-L111 PolarHBondContact O-N 3.41Å; L107-L111 VanDerWaalsContact O-N 3.12Å
108R96.4Very high95.4Very high185 Ų18577.2 Ų77.270%0.69837%0.366SS*.Hα-helixtrans-63.8-47.4176.9-176.7-180178.8178.4-1.3111.2E104 T105 K106 D110 L111 E112E104-R108 PolarHBondContact O-N 3.24Å; T105-R108 WeakPolarHBondContact O-CB 3.47Å; T105-R108 PolarHBondContact O-N 3.31Å; T105-R108 VanDerWaalsContact O-N 3.1Å; K106-R108 VanDerWaalsContact C-N 3.31Å; K106-R108 PolarHBondContact O-N 3.3Å; R108-D110 VanDerWaalsContact C-N 3.32Å; R108-D110 PolarHBondContact O-N 3.37Å; R108-L111 PolarHBondContact O-N 3.1Å; R108-E112 WeakPolarHBondContact O-CG 3.38Å; R108-E112 PolarHBondContact O-N 3.02Å
109E96.5Very high95.5Very high88 Ų8877.8 Ų77.841%0.41137%0.372SS..Hα-helixtrans-57.6-44.2177.3-71.7168.7178.100111.8T105 K106 L111 E112 R113T105-E109 WeakPolarHBondContact CG2-OE1 3.44Å; T105-E109 WeakPolarHBondContact O-CG 3.39Å; T105-E109 PolarHBondContact O-N 2.65Å; K106-E109 WeakPolarHBondContact CD-OE2 3.37Å; K106-E109 WeakPolarHBondContact CE-OE2 3.15Å; K106-E109 IonicContact NZ-OE2 2.78Å; K106-E109 PolarHBondContact O-N 3.42Å; E109-L111 VanDerWaalsContact C-N 3.35Å; E109-L111 PolarHBondContact O-N 3.5Å; E109-E112 PolarHBondContact O-N 2.96Å; E109-R113 WeakPolarHBondContact O-CB 3.28Å; E109-R113 PolarHBondContact O-N 2.86Å
110D96.4Very high95.6Very high27 Ų2783.7 Ų83.714%0.14440%0.399CS..Hα-helixtrans-60.4-43.8175.7-76.2-38.6000112.7R86 K106 L107 R108 R113 L114R86-D110 IonicContact CZ-OD1 3.77Å; R86-D110 IonicContact CZ-OD2 3.32Å; R86-D110 VanDerWaalsContact CZ-OD2 3.32Å; R86-D110 IonicContact NH1-OD1 3.82Å; R86-D110 IonicContact NH1-OD2 2.64Å; R86-D110 PolarHBondContact NH1-OD2 3.44Å; R86-D110 VanDerWaalsContact NH2-CG 3.35Å; R86-D110 IonicContact NH2-OD1 2.83Å; R86-D110 PolarHBondContact NH2-OD1 2.91Å; R86-D110 IonicContact NH2-OD2 3.14Å; R86-D110 PolarHBondContact NH2-OD2 3.1Å; R86-D110 VanDerWaalsContact NH2-OD2 3.14Å; K106-D110 PolarHBondContact O-N 3.34Å; L107-D110 PolarHBondContact O-N 3.43Å; R108-D110 VanDerWaalsContact C-N 3.32Å; R108-D110 PolarHBondContact O-N 3.37Å; D110-R113 PolarHBondContact O-N 2.92Å; D110-L114 VanDerWaalsContact O-CG 3.3Å; D110-L114 WeakPolarHBondContact O-CG 3.44Å; D110-L114 PolarHBondContact O-N 3.12Å
111L96Very high95.9Very high41 Ų4189.7 Ų89.722%0.21542%0.419CS..Hα-helixtrans-66-43179.2-70.1175.4000111.1L107 R108 E109 L114 K115 H125L107-L111 HydrophobicContact CD1-CD1 4.49Å; L107-L111 HydrophobicContact CG-CD1 4.36Å; L107-L111 VanDerWaalsContact O-CG 3.28Å; L107-L111 WeakPolarHBondContact O-CG 3.3Å; L107-L111 PolarHBondContact O-N 3.41Å; L107-L111 VanDerWaalsContact O-N 3.12Å; R108-L111 PolarHBondContact O-N 3.1Å; E109-L111 VanDerWaalsContact C-N 3.35Å; E109-L111 PolarHBondContact O-N 3.5Å; L111-L114 PolarHBondContact O-N 2.92Å; L111-K115 VanDerWaalsContact O-CG 3.27Å; L111-K115 WeakPolarHBondContact O-CG 3.46Å; L111-K115 PolarHBondContact O-N 3.17Å; L111-H125 HydrophobicContact CD2-CB 4.08Å; L111-H125 VanDerWaalsContact CD2-CD2 3.45Å; L111-H125 WeakPolarHBondContact CD2-CD2 3.45Å; L111-H125 VanDerWaalsContact CD2-CG 3.47Å
112E96.8Very high96.1Very high90 Ų9088 Ų8842%0.42140%0.401SS..Hα-helixtrans-64.7-40.4176.1-68.3-48.8133.300111.9R108 E109 L114 K115 R116R108-E112 WeakPolarHBondContact O-CG 3.38Å; R108-E112 PolarHBondContact O-N 3.02Å; E109-E112 PolarHBondContact O-N 2.96Å; E112-L114 VanDerWaalsContact C-N 3.35Å; E112-L114 PolarHBondContact O-N 2.96Å; E112-K115 PolarHBondContact O-N 3.14Å; E112-K115 IonicContact OE1-NZ 2.72Å; E112-K115 PolarHBondContact OE1-NZ 3.09Å; E112-R116 WeakPolarHBondContact O-CB 3.23Å; E112-R116 PolarHBondContact O-N 2.97Å
113R96.7Very high96.2Very high78 Ų7888.1 Ų88.129%0.29439%0.394SS..Hα-helixtrans-57.8-47.4172.4-176.9-178.965.493.6-1.6111.4E109 D110 K115 R116 I117E109-R113 WeakPolarHBondContact O-CB 3.28Å; E109-R113 PolarHBondContact O-N 2.86Å; D110-R113 PolarHBondContact O-N 2.92Å; R113-K115 VanDerWaalsContact C-N 3.34Å; R113-K115 PolarHBondContact O-N 3.18Å; R113-R116 PolarHBondContact O-N 3.36Å; R113-I117 HydrophobicContact CG-CD1 3.94Å; R113-I117 VanDerWaalsContact O-CG1 3.31Å; R113-I117 WeakPolarHBondContact O-CG1 3.31Å; R113-I117 PolarHBondContact O-N 2.63Å
114L96.5Very high96.2Very high29 Ų2987.1 Ų87.115%0.15239%0.387CS..Hα-helixtrans-64.1-36.7178.8-72.1174.3000112.9D110 L111 E112 R118 S119D110-L114 VanDerWaalsContact O-CG 3.3Å; D110-L114 WeakPolarHBondContact O-CG 3.44Å; D110-L114 PolarHBondContact O-N 3.12Å; L111-L114 PolarHBondContact O-N 2.92Å; E112-L114 VanDerWaalsContact C-N 3.35Å; E112-L114 PolarHBondContact O-N 2.96Å; L114-R118 PolarHBondContact O-N 3.43Å; L114-S119 PolarHBondContact O-N 3.29Å; L114-S119 PolarHBondContact O-OG 3.39Å
115K96.1Very high96.2Very high64 Ų6486 Ų8628%0.27838%0.381SS..Hα-helixtrans-67.8-45175.1-71.5171.6-170.71730111.5L111 E112 R113 I117 R118L111-K115 VanDerWaalsContact O-CG 3.27Å; L111-K115 WeakPolarHBondContact O-CG 3.46Å; L111-K115 PolarHBondContact O-N 3.17Å; E112-K115 PolarHBondContact O-N 3.14Å; E112-K115 IonicContact OE1-NZ 2.72Å; E112-K115 PolarHBondContact OE1-NZ 3.09Å; R113-K115 VanDerWaalsContact C-N 3.34Å; R113-K115 PolarHBondContact O-N 3.18Å; K115-I117 VanDerWaalsContact C-N 3.34Å; K115-I117 PolarHBondContact O-N 3.18Å; K115-R118 WeakPolarHBondContact O-CA 3.41Å; K115-R118 PolarHBondContact O-N 3.26Å
116R97.2Very high96.1Very high213 Ų21390.6 Ų90.680%0.80439%0.391SS*.Hα-helixtrans-60.8-42.4178.7-169177.675.6-170.42.7112E112 R113 R118E112-R116 WeakPolarHBondContact O-CB 3.23Å; E112-R116 PolarHBondContact O-N 2.97Å; R113-R116 PolarHBondContact O-N 3.36Å; R116-R118 PolarHBondContact O-N 2.8Å
117I96.2Very high96Very high105 Ų10596.7 Ų96.754%0.53841%0.413SS..THydrogen-bonded Turntrans-67.7-18.4175.8-66167.2000111.9R113 K115 S119R113-I117 HydrophobicContact CG-CD1 3.94Å; R113-I117 VanDerWaalsContact O-CG1 3.31Å; R113-I117 WeakPolarHBondContact O-CG1 3.31Å; R113-I117 PolarHBondContact O-N 2.63Å; K115-I117 VanDerWaalsContact C-N 3.34Å; K115-I117 PolarHBondContact O-N 3.18Å; I117-S119 PolarHBondContact O-N 3.37Å
118R95.3Very high95.8Very high200 Ų20094.9 Ų94.976%0.75542%0.42SS*.THydrogen-bonded Turntrans57.334.5-170.6-60.3-175.6176.2-170.1-0.1113.4L114 K115 R116 I123L114-R118 PolarHBondContact O-N 3.43Å; K115-R118 WeakPolarHBondContact O-CA 3.41Å; K115-R118 PolarHBondContact O-N 3.26Å; R116-R118 PolarHBondContact O-N 2.8Å; R118-I123 HydrophobicContact CB-CD1 4.32Å; R118-I123 WeakPolarHBondContact O-CD1 3.41Å
119S96.6Very high95.5Very high33 Ų3389.6 Ų89.623%0.23141%0.405CS..  trans-61.9148.5170.267.70000110.5L114 I117 R121 G122 I123L114-S119 PolarHBondContact O-N 3.29Å; L114-S119 PolarHBondContact O-OG 3.39Å; I117-S119 PolarHBondContact O-N 3.37Å; S119-R121 PolarHBondContact O-N 2.98Å; S119-R121 VanDerWaalsContact O-N 3.14Å; S119-G122 WeakPolarHBondContact O-CA 3.39Å; S119-G122 PolarHBondContact O-N 2.98Å; S119-G122 PolarHBondContact OG-N 3.07Å; S119-G122 VanDerWaalsContact OG-N 3.09Å; S119-I123 WeakPolarHBondContact O-CG1 3.27Å; S119-I123 PolarHBondContact O-N 3.34Å
120H97Very high95.4Very high133 Ų13390.4 Ų90.462%0.61640%0.404SS*.Hα-helixtrans-51.6-41.4177.5174.7-105.5000112.1I123 R124H120-I123 PolarHBondContact O-N 3.44Å; H120-R124 WeakPolarHBondContact O-CG 3.49Å; H120-R124 PolarHBondContact O-N 3.35Å
121R97.3Very high95.3Very high143 Ų14390.3 Ų90.354%0.5441%0.405SS..Hα-helixtrans-63.1-44.5175.4-67.2-178.458.7-169.2-5.6112.3S119 R124 H125 V131S119-R121 PolarHBondContact O-N 2.98Å; S119-R121 VanDerWaalsContact O-N 3.14Å; R121-R124 PolarHBondContact O-N 2.85Å; R121-H125 PolarHBondContact O-CD2 2.96Å; R121-H125 PolarHBondContact O-N 3.29Å; R121-V131 HydrophobicContact CB-CG1 3.62Å; R121-V131 HydrophobicContact CG-CG1 3.56Å
122G96.9Very high95.3Very high0 Ų098.8 Ų98.80%043%0.434CS..Hα-helixtrans-62.1-43.1177.300000112.9S119 H125 Y126S119-G122 WeakPolarHBondContact O-CA 3.39Å; S119-G122 PolarHBondContact O-N 2.98Å; S119-G122 PolarHBondContact OG-N 3.07Å; S119-G122 VanDerWaalsContact OG-N 3.09Å; G122-H125 WeakPolarHBondContact O-CB 3.44Å; G122-H125 PolarHBondContact O-N 3.14Å; G122-Y126 PolarHBondContact O-N 2.72Å
123I96.2Very high95Very high55 Ų5597.5 Ų97.528%0.28245%0.445SS..Hα-helixtrans-63-44.1175.8-63.8170.4000110.6R118 S119 H120 H125 Y126 W127R118-I123 HydrophobicContact CB-CD1 4.32Å; R118-I123 WeakPolarHBondContact O-CD1 3.41Å; S119-I123 WeakPolarHBondContact O-CG1 3.27Å; S119-I123 PolarHBondContact O-N 3.34Å; H120-I123 PolarHBondContact O-N 3.44Å; I123-H125 VanDerWaalsContact C-N 3.32Å; I123-H125 PolarHBondContact O-N 2.9Å; I123-Y126 WeakPolarHBondContact O-CB 3.49Å; I123-Y126 PolarHBondContact O-N 3Å; I123-Y126 VanDerWaalsContact O-N 3.13Å; I123-W127 HydrophobicContact CG2-CD2 3.8Å; I123-W127 HydrophobicContact CG2-CE3 3.61Å; I123-W127 HydrophobicContact CG2-CH2 3.34Å; I123-W127 HydrophobicContact CG2-CZ2 3.52Å; I123-W127 HydrophobicContact CG2-CZ3 3.39Å; I123-W127 PolarHBondContact O-N 3.43Å
124R95.8Very high94.9Very high35 Ų3597.4 Ų97.413%0.13245%0.448CS..Hα-helixtrans-63-37.6175.5-68.7-153.495.2177.516112.5H120 R121 Y126 W127 G128 L129 R130 V131H120-R124 WeakPolarHBondContact O-CG 3.49Å; H120-R124 PolarHBondContact O-N 3.35Å; R121-R124 PolarHBondContact O-N 2.85Å; R124-Y126 VanDerWaalsContact C-N 3.35Å; R124-W127 PolarHBondContact O-N 3.47Å; R124-G128 PolarHBondContact O-N 3.45Å; R124-L129 HydrophobicContact CB-CB 4.2Å; R124-L129 HydrophobicContact CG-CB 4.46Å; R124-L129 PolarHBondContact O-N 2.93Å; R124-R130 VanDerWaalsContact CD-O 3.23Å; R124-R130 WeakPolarHBondContact CD-O 3.39Å; R124-R130 PolarHBondContact NE-O 3.44Å; R124-R130 PolarHBondContact NH1-O 3.25Å; R124-V131 HydrophobicContact CB-CG2 4.01Å
125H94.6Very high94.7Very high71 Ų71103.4 Ų103.433%0.32947%0.474SS..Hα-helixtrans-63.2-39.4172.5-82-66.3000112.4L111 R121 G122 I123 G128L111-H125 HydrophobicContact CD2-CB 4.08Å; L111-H125 VanDerWaalsContact CD2-CD2 3.45Å; L111-H125 WeakPolarHBondContact CD2-CD2 3.45Å; L111-H125 VanDerWaalsContact CD2-CG 3.47Å; R121-H125 PolarHBondContact O-CD2 2.96Å; R121-H125 PolarHBondContact O-N 3.29Å; G122-H125 WeakPolarHBondContact O-CB 3.44Å; G122-H125 PolarHBondContact O-N 3.14Å; I123-H125 VanDerWaalsContact C-N 3.32Å; I123-H125 PolarHBondContact O-N 2.9Å; H125-G128 PolarHBondContact O-N 3.29Å
126Y94.2Very high94.3Very high170 Ų170103.8 Ų103.867%0.66748%0.483SS*.Hα-helixtrans-62-42.2174.7178.3-103.5000112.3G122 I123 R124 G128G122-Y126 PolarHBondContact O-N 2.72Å; I123-Y126 WeakPolarHBondContact O-CB 3.49Å; I123-Y126 PolarHBondContact O-N 3Å; I123-Y126 VanDerWaalsContact O-N 3.13Å; R124-Y126 VanDerWaalsContact C-N 3.35Å; Y126-G128 VanDerWaalsContact C-N 3.31Å; Y126-G128 PolarHBondContact O-N 3.13Å
127W92Very high93.9Very high166 Ų166103.5 Ų103.563%0.62948%0.481SS*.THydrogen-bonded Turntrans-81.3-0.7176.8-62.6-32000115I123 R124 L129I123-W127 HydrophobicContact CG2-CD2 3.8Å; I123-W127 HydrophobicContact CG2-CE3 3.61Å; I123-W127 HydrophobicContact CG2-CH2 3.34Å; I123-W127 HydrophobicContact CG2-CZ2 3.52Å; I123-W127 HydrophobicContact CG2-CZ3 3.39Å; I123-W127 PolarHBondContact O-N 3.43Å; R124-W127 PolarHBondContact O-N 3.47Å; W127-L129 VanDerWaalsContact C-N 3.27Å; W127-L129 HydrophobicContact CB-CD1 4.17Å; W127-L129 HydrophobicContact CB-CG 3.97Å; W127-L129 HydrophobicContact CE3-CD1 3.98Å; W127-L129 PolarHBondContact O-N 3.4Å
128G90.8Very high93.6Very high66 Ų66103.1 Ų103.168%0.6848%0.484SS*.THydrogen-bonded Turntrans67.124.2-177.100000114.5R124 H125 Y126R124-G128 PolarHBondContact O-N 3.45Å; H125-G128 PolarHBondContact O-N 3.29Å; Y126-G128 VanDerWaalsContact C-N 3.31Å; Y126-G128 PolarHBondContact O-N 3.13Å
129L91.5Very high93.3Very high74 Ų7496 Ų9639%0.38746%0.463SS..  trans-90.3160.1178.7-59.9178.7000111.7R124 W127 V131R124-L129 HydrophobicContact CB-CB 4.2Å; R124-L129 HydrophobicContact CG-CB 4.46Å; R124-L129 PolarHBondContact O-N 2.93Å; W127-L129 VanDerWaalsContact C-N 3.27Å; W127-L129 HydrophobicContact CB-CD1 4.17Å; W127-L129 HydrophobicContact CB-CG 3.97Å; W127-L129 HydrophobicContact CE3-CD1 3.98Å; W127-L129 PolarHBondContact O-N 3.4Å; L129-V131 WeakPolarHBondContact O-CG2 3.48Å
130R93.1Very high92.6Very high105 Ų10597.1 Ų97.140%0.39648%0.479SS..  trans-63.6137.6175.7-61.1-172.9173.2-149.4-8.1111R124 Q134 T139R124-R130 VanDerWaalsContact CD-O 3.23Å; R124-R130 WeakPolarHBondContact CD-O 3.39Å; R124-R130 PolarHBondContact NE-O 3.44Å; R124-R130 PolarHBondContact NH1-O 3.25Å; R130-Q134 HydrophobicContact CB-CB 4.3Å; R130-T139 PolarHBondContact NH1-OG1 3.25Å
131V94.2Very high91.8Very high25 Ų25100 Ų10015%0.15249%0.485CS..SBendtrans-101.8-21.4-167.5178.80000114.5R121 R124 L129 G133R121-V131 HydrophobicContact CB-CG1 3.62Å; R121-V131 HydrophobicContact CG-CG1 3.56Å; R124-V131 HydrophobicContact CB-CG2 4.01Å; L129-V131 WeakPolarHBondContact O-CG2 3.48Å; V131-G133 VanDerWaalsContact C-N 3.33Å; V131-G133 PolarHBondContact O-N 3.01Å
132R95.8Very high90.8Very high219 Ų219105.3 Ų105.383%0.82651%0.505SS*.SBendtrans-95.834.5-173.2-51.8-177.9178.4-175.4-2.1113Q134R132-Q134 VanDerWaalsContact C-N 3.25Å; R132-Q134 PolarHBondContact O-N 3.27Å
133G92.2Very high89.5Confident63 Ų63108.1 Ų108.165%0.64953%0.534SS*.  trans69.514.6177.500000115.5V131V131-G133 VanDerWaalsContact C-N 3.33Å; V131-G133 PolarHBondContact O-N 3.01Å
134Q93.6Very high87.7Confident77 Ų77117.6 Ų117.636%0.3657%0.566SS.*  trans-65.4142.2177.4-59.698.4-23.900111.8R130 R132 T136R130-Q134 HydrophobicContact CB-CB 4.3Å; R132-Q134 VanDerWaalsContact C-N 3.25Å; R132-Q134 PolarHBondContact O-N 3.27Å; Q134-T136 PolarHBondContact O-N 2.88Å
135H92.4Very high86Confident154 Ų154120.3 Ų120.371%0.71359%0.586SS**  trans-62.9123.2175.5-63.297.9000112.1T139H135-T139 PolarHBondContact O-OG1 3.36Å
136T88.6Confident84.2Confident73 Ų73123.7 Ų123.745%0.44861%0.612SS.*THydrogen-bonded Turntrans-98.41.6179.752.30000113.6Q134Q134-T136 PolarHBondContact O-N 2.88Å
137R88.5Confident82.2Confident206 Ų206119.7 Ų119.778%0.77762%0.623SS**THydrogen-bonded Turntrans-64.5-48.4177.5-170.7174.377.31611.7111.8R141R137-R141 PolarHBondContact O-NE 3.44Å; R137-R141 PolarHBondContact O-NH2 3.38Å
138T89.4Confident80.6Confident97 Ų97116.4 Ų116.460%0.59562%0.62SS**THydrogen-bonded Turntrans-108.5-27.3-174.952.20000113.3
139T88.2Confident79.1Confident52 Ų52119 Ų11932%0.31963%0.628SS.*SBendtrans-99.4158.7-17480.30000112.6R130 H135R130-T139 PolarHBondContact NH1-OG1 3.25Å; H135-T139 PolarHBondContact O-OG1 3.36Å
140G81.9Confident77.6Confident55 Ų55126.2 Ų126.257%0.56765%0.65SS**  trans8213.1177.900000114.9R142G140-R142 VanDerWaalsContact C-N 3.28Å; G140-R142 PolarHBondContact O-N 3.06Å
141R80.9Confident76Confident193 Ų193131 Ų13173%0.72867%0.674SS**  trans-82.32.1178.9-60.9-165177.6-1511.3114.8R137 G143R137-R141 PolarHBondContact O-NE 3.44Å; R137-R141 PolarHBondContact O-NH2 3.38Å; R141-G143 PolarHBondContact O-N 3.1Å; R141-G143 VanDerWaalsContact O-N 3.1Å
142R77.4Confident74.5Confident256 Ų256142.6 Ų142.697%0.96672%0.722SS**  trans-82.885.2174.8-165.5176.2-179.5178.3-0.2108.3G140G140-R142 VanDerWaalsContact C-N 3.28Å; G140-R142 PolarHBondContact O-N 3.06Å
143G69.3Low73.4Confident59 Ų59138.8 Ų138.861%0.60872%0.717SS**SBendtrans-173.5179.6-179.500000110.3R141 T145R141-G143 PolarHBondContact O-N 3.1Å; R141-G143 VanDerWaalsContact O-N 3.1Å; G143-T145 PolarHBondContact O-N 3.15Å; G143-T145 VanDerWaalsContact O-N 3.15Å
144R56.9Low72.4Confident253 Ų253142.8 Ų142.896%0.95572%0.721SS**  trans-62118.2169.9-91.8-177.5169.3-174.3-3.4108.4V146R144-V146 PolarHBondContact O-N 3.1Å; R144-V146 VanDerWaalsContact O-N 3.1Å
145T60.3Low71.2Confident92 Ų92146.4 Ų146.456%0.56474%0.741SS**  trans-62.1111.4165.5-51.60000107.3G143 G147 V148G143-T145 PolarHBondContact O-N 3.15Å; G143-T145 VanDerWaalsContact O-N 3.15Å; T145-G147 PolarHBondContact O-N 3.39Å; T145-V148 HydrophobicContact CG2-CB 4.3Å; T145-V148 HydrophobicContact CG2-CG2 3.71Å; T145-V148 PolarHBondContact O-N 3.28Å
146V57.2Low70Confident143 Ų143146 Ų14687%0.86774%0.742SS**THydrogen-bonded Turntrans-59.2124.6170.4-84.40000108.4R144R144-V146 PolarHBondContact O-N 3.1Å; R144-V146 VanDerWaalsContact O-N 3.1Å
147G51.4Low68.8Low86 Ų86150.6 Ų150.689%0.88776%0.761SS**THydrogen-bonded Turntrans94.61.2178.500000117T145T145-G147 PolarHBondContact O-N 3.39Å
148V58.7Low67.5Low96 Ų96146.9 Ų146.958%0.58276%0.76SS**  trans-118.4105.5172.6-173.10000109.4T145 R150T145-V148 HydrophobicContact CG2-CB 4.3Å; T145-V148 HydrophobicContact CG2-CG2 3.71Å; T145-V148 PolarHBondContact O-N 3.28Å; V148-R150 PolarHBondContact O-N 3.3Å
149S59.3Low66Low120 Ų120150.4 Ų150.484%0.83977%0.771SS**PPolyproline II helixtrans-71.2116.2166.965.90000107.9
150R59.8Low64.3Low227 Ų227158 Ų15886%0.85781%0.806SS**PPolyproline II helixtrans-81.4119.4161.4-78.3-175.9176.2174.5-2.4106.5V148 K152V148-R150 PolarHBondContact O-N 3.3Å; R150-K152 PolarHBondContact O-N 3.25Å
151K60.5Low62.8Low206 Ų206166.6 Ų166.690%0.89683%0.826SS**PPolyproline II helixtrans-55.9125.6167.6-162.6176.7-177.7-1790107
152K61.9Low61.2Low268 Ų268164.2 Ų164.2100%1.16584%0.835SS**  trans-71.70171.8-122.3-173.6-179.2-170.80109.2R150R150-K152 PolarHBondContact O-N 3.25Å

Retrieved 152 of 152 residues in 129.4 ms (Link to these results)

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