A0A096NEV5_PAPAN Loading...

E2 ubiquitin-conjugating enzyme

AlphaFold DB (A0A2J8XQS1), UniProt , Accession A0A096NEV5, Species PAPAN (Papio anubis, Olive baboon), Gene MANBA, Length 141 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
1M60.1Low67.6Low189 Ų18988.1 Ų88.193%0.93149%0.492SS*.  0-43.30-77.6-168.7-143.600113.1S5M1-S5 PolarHBondContact O-N 3.2Å; M1-S5 VanDerWaalsContact O-N 3.11Å; M1-S5 PolarHBondContact O-OG 2.97Å
2A70.4Confident67.4Low72 Ų7282.2 Ų82.260%0.59546%0.461SS*.Hα-helixtrans-57.9-52.8176.400000112.8L4 S5 D6A2-L4 PolarHBondContact O-N 3.44Å; A2-S5 WeakPolarHBondContact O-CB 3.36Å; A2-S5 PolarHBondContact O-N 2.94Å; A2-D6 PolarHBondContact O-N 2.77Å
3E73.8Confident67.5Low37 Ų3784.5 Ų84.517%0.17350%0.496CS..Hα-helixtrans-61-39.8179.2-84.6-163.3-164.800114.7S5 D6 L7 Y54 T92 I93E3-S5 VanDerWaalsContact C-N 3.26Å; E3-S5 PolarHBondContact O-N 3.17Å; E3-D6 PolarHBondContact O-N 3Å; E3-L7 WeakPolarHBondContact O-CB 3.39Å; E3-L7 PolarHBondContact O-N 3.42Å; E3-Y54 PolarHBondContact OE1-OH 2.89Å; E3-Y54 PolarHBondContact OE2-OH 3.34Å; E3-T92 HydrophobicContact CG-CG2 4.29Å; E3-T92 WeakPolarHBondContact OE1-CA 3.29Å; E3-T92 VanDerWaalsContact OE1-CB 3.23Å; E3-T92 WeakPolarHBondContact OE1-CB 3.44Å; E3-T92 WeakPolarHBondContact OE1-CG2 3.44Å; E3-I93 WeakPolarHBondContact OE2-CB 3.35Å; E3-I93 VanDerWaalsContact OE2-CG1 3.28Å; E3-I93 WeakPolarHBondContact OE2-CG1 3.29Å; E3-I93 PolarHBondContact OE2-N 3.39Å
4L75.1Confident68.1Low48 Ų4883 Ų8325%0.25148%0.482SS..Hα-helixtrans-63-38.4176.6-175.465.8000110.8A2 A8 P19 M24 W27A2-L4 PolarHBondContact O-N 3.44Å; L4-A8 WeakPolarHBondContact O-CB 3.48Å; L4-A8 PolarHBondContact O-N 3.39Å; L4-P19 HydrophobicContact CD2-CG 4.46Å; L4-M24 HydrophobicContact CD2-CE 4.26Å; L4-W27 HydrophobicContact CB-CH2 3.87Å; L4-W27 HydrophobicContact CB-CZ2 4.09Å; L4-W27 HydrophobicContact CD1-CH2 3.97Å; L4-W27 HydrophobicContact CD1-CZ2 4.12Å; L4-W27 HydrophobicContact CD1-CZ3 4.4Å
5S70Confident69.4Low72 Ų7278.1 Ų78.150%0.50345%0.454SS..Hα-helixtrans-69.2-37.1176.7-52.70000111.4M1 A2 E3 A8 R9M1-S5 PolarHBondContact O-N 3.2Å; M1-S5 VanDerWaalsContact O-N 3.11Å; M1-S5 PolarHBondContact O-OG 2.97Å; A2-S5 WeakPolarHBondContact O-CB 3.36Å; A2-S5 PolarHBondContact O-N 2.94Å; E3-S5 VanDerWaalsContact C-N 3.26Å; E3-S5 PolarHBondContact O-N 3.17Å; S5-A8 PolarHBondContact O-N 3.05Å; S5-R9 VanDerWaalsContact O-CB 3.27Å; S5-R9 WeakPolarHBondContact O-CB 3.4Å; S5-R9 PolarHBondContact O-N 3.24Å
6D71.4Confident70.6Confident66 Ų6677.1 Ų77.135%0.35345%0.453SS..Hα-helixtrans-68.8-42.7176.3-73.1-37.3000112.1A2 E3 A8 R9 D10A2-D6 PolarHBondContact O-N 2.77Å; E3-D6 PolarHBondContact O-N 3Å; D6-A8 VanDerWaalsContact C-N 3.29Å; D6-A8 PolarHBondContact O-N 3.44Å; D6-R9 PolarHBondContact O-N 3.17Å; D6-R9 IonicContact OD1-CZ 3.66Å; D6-R9 IonicContact OD1-NE 2.87Å; D6-R9 IonicContact OD1-NH2 2.69Å; D6-R9 PolarHBondContact OD1-NH2 3.06Å; D6-D10 PolarHBondContact O-N 3.33Å
7L72.3Confident71.8Confident9 Ų973.8 Ų73.85%0.04744%0.437CS..Hα-helixtrans-61.6-36.7173.1-82.6160.5000112.6E3 P11 A17 W27 I93 S94E3-L7 WeakPolarHBondContact O-CB 3.39Å; E3-L7 PolarHBondContact O-N 3.42Å; L7-P11 WeakPolarHBondContact O-CA 3.34Å; L7-A17 HydrophobicContact CD1-CB 4.28Å; L7-W27 HydrophobicContact CD1-CE3 4.45Å; L7-W27 HydrophobicContact CD1-CH2 4.28Å; L7-W27 HydrophobicContact CD1-CZ3 3.54Å; L7-I93 HydrophobicContact CD1-CB 4.32Å; L7-I93 HydrophobicContact CD1-CG2 4.16Å; L7-S94 WeakPolarHBondContact CD2-OG 3.38Å; L7-S94 WeakPolarHBondContact CG-OG 3.34Å
8A64.7Low72.8Confident82 Ų8270.8 Ų70.868%0.67842%0.423SS*.Hα-helixtrans-72.7-31.5176.200000112.6L4 S5 D6L4-A8 WeakPolarHBondContact O-CB 3.48Å; L4-A8 PolarHBondContact O-N 3.39Å; S5-A8 PolarHBondContact O-N 3.05Å; D6-A8 VanDerWaalsContact C-N 3.29Å; D6-A8 PolarHBondContact O-N 3.44Å
9R60.6Low73.9Confident194 Ų19469.4 Ų69.473%0.73242%0.416SS*.Hα-helixtrans-83-37-177.9-175.8176.761.5173.1-5.2112.9S5 D6S5-R9 VanDerWaalsContact O-CB 3.27Å; S5-R9 WeakPolarHBondContact O-CB 3.4Å; S5-R9 PolarHBondContact O-N 3.24Å; D6-R9 PolarHBondContact O-N 3.17Å; D6-R9 IonicContact OD1-CZ 3.66Å; D6-R9 IonicContact OD1-NE 2.87Å; D6-R9 IonicContact OD1-NH2 2.69Å; D6-R9 PolarHBondContact OD1-NH2 3.06Å
10D63.2Low74.6Confident127 Ų12769 Ų6968%0.67941%0.414SS*.SBendtrans-140.172.9-177.8-167.922.9000110.1D6D6-D10 PolarHBondContact O-N 3.33Å
11P62Low75.3Confident73 Ų7368.9 Ų68.947%0.47443%0.427SS..  trans-65.1134.6178.526.1-32.3000109.3L7 A13L7-P11 WeakPolarHBondContact O-CA 3.34Å; P11-A13 PolarHBondContact O-N 2.72Å
12P64.9Low76.6Confident17 Ų1767.9 Ų67.911%0.1143%0.425CS..  trans-53136169.8-19.529.2000108.8Q14 C15 L98P12-Q14 PolarHBondContact O-N 2.98Å; P12-C15 HydrophobicContact CB-CB 3.85Å; P12-C15 HydrophobicContact CG-CB 3.98Å; P12-C15 PolarHBondContact O-N 3.36Å; P12-C15 VanDerWaalsContact O-O 3.11Å; P12-L98 HydrophobicContact CB-CD2 3.94Å; P12-L98 HydrophobicContact CB-CG 4.32Å
13A68.6Low77.4Confident112 Ų11268.1 Ų68.193%0.92642%0.417SS*.THydrogen-bonded Turntrans-53.7-16.6-169.400000115.3P11P11-A13 PolarHBondContact O-N 2.72Å
14Q77.1Confident78.1Confident64 Ų6470.7 Ų70.730%0.29943%0.43SS..THydrogen-bonded Turntrans-125.25.5179.6-67.5174.34.700113.7P12 I31 M32P12-Q14 PolarHBondContact O-N 2.98Å; Q14-I31 WeakPolarHBondContact O-CA 3.47Å; Q14-M32 HydrophobicContact CB-CB 4.11Å; Q14-M32 HydrophobicContact CG-CB 4.45Å; Q14-M32 PolarHBondContact O-N 3.39Å
15C87.1Confident78.9Confident9 Ų973.9 Ų73.96%0.06144%0.442CS..EExtended strand (participates in β ladder)trans-130.8142.5-174.9-43.80000112.5P12 T30 L97 C101P12-C15 HydrophobicContact CB-CB 3.85Å; P12-C15 HydrophobicContact CG-CB 3.98Å; P12-C15 PolarHBondContact O-N 3.36Å; P12-C15 VanDerWaalsContact O-O 3.11Å; C15-T30 CarbonylContact C-O 3.5Å; C15-T30 VanDerWaalsContact CA-O 3.24Å; C15-T30 WeakPolarHBondContact CA-O 3.19Å; C15-L97 HydrophobicContact CB-CB 4.14Å; C15-L97 HydrophobicContact CB-CD1 4.15Å; C15-C101 PolarHBondContact SG-SG 3.22Å
16S88.3Confident80Confident63 Ų6372.8 Ų72.844%0.44143%0.429SS..EExtended strand (participates in β ladder)trans-129.8152.1166.265.20000109.8A29 T30S16-A29 CarbonylContact O-C 3.49Å; S16-A29 WeakPolarHBondContact O-CA 3.4Å; S16-A29 WeakPolarHBondContact O-CB 3.48Å; S16-T30 PolarHBondContact N-O 2.91Å; S16-T30 PolarHBondContact O-N 3.35Å; S16-T30 WeakPolarHBondContact OG-CB 3.16Å
17A90.8Very high81.2Confident21 Ų2170.2 Ų70.217%0.17441%0.414CS..EExtended strand (participates in β ladder)trans-153.1148.3173.200000111.3L7 W27 Q28 A29 I48 I93 L97L7-A17 HydrophobicContact CD1-CB 4.28Å; A17-W27 HydrophobicContact CB-CE3 4.26Å; A17-Q28 CarbonylContact C-O 3.57Å; A17-Q28 VanDerWaalsContact CA-O 3.26Å; A17-Q28 WeakPolarHBondContact CA-O 3.44Å; A17-A29 HydrophobicContact CB-CB 3.77Å; A17-I48 HydrophobicContact CB-CD1 4.48Å; A17-I93 HydrophobicContact CB-CG2 4.33Å; A17-L97 HydrophobicContact CB-CD1 3.89Å
18G90.9Very high82.3Confident19 Ų1974.2 Ų74.220%0.19643%0.433CS..EExtended strand (participates in β ladder)trans-171.7167.8175.800000112.8W27 Q28G18-W27 CarbonylContact O-C 3.56Å; G18-W27 WeakPolarHBondContact O-CA 3.29Å; G18-W27 WeakPolarHBondContact O-CB 3.37Å; G18-Q28 PolarHBondContact N-O 3.02Å; G18-Q28 PolarHBondContact O-N 3.11Å
19P92.1Very high83.8Confident44 Ų4470.3 Ų70.329%0.28640%0.4SS..EExtended strand (participates in β ladder)trans-63.7147.4179.727.5-34.6000112.2L4 M24 H26 W27L4-P19 HydrophobicContact CD2-CG 4.46Å; P19-M24 HydrophobicContact CB-SD 4.12Å; P19-M24 HydrophobicContact CG-SD 4.15Å; P19-H26 WeakPolarHBondContact CA-O 3.4Å; P19-W27 VanDerWaalsContact CA-CD1 3.41Å
20V89.4Confident85.4Confident62 Ų6262.3 Ų62.338%0.37637%0.373SS..EExtended strand (participates in β ladder)trans-94.6108.7173.9-177.60000108.4D22 D23 H26 Q28V20-D22 PolarHBondContact O-N 3.44Å; V20-D23 PolarHBondContact O-N 3.01Å; V20-H26 PolarHBondContact N-O 2.91Å; V20-Q28 HydrophobicContact CG2-CB 3.61Å
21G88.3Confident86.9Confident66 Ų6656.3 Ų56.368%0.6834%0.341SS*.THydrogen-bonded Turntrans63.5-132-176.600000111.6
22D87Confident88.5Confident168 Ų16857 Ų5790%0.89834%0.339SS*.THydrogen-bonded Turntrans-93.8-6-177.1-60.1-37.5000113.5V20 M24V20-D22 PolarHBondContact O-N 3.44Å; D22-M24 PolarHBondContact O-N 3.32Å
23D88.5Confident90Very high78 Ų7856.4 Ų56.442%0.41734%0.336SS..EExtended strand (participates in β ladder)trans-82.1101.3179.5-173.5-1.3000111.2V20 F25 H26V20-D23 PolarHBondContact O-N 3.01Å; D23-F25 PolarHBondContact O-N 3.37Å; D23-F25 WeakPolarHBondContact OD1-CA 3.45Å; D23-F25 WeakPolarHBondContact OD1-CB 3.45Å; D23-F25 PolarHBondContact OD1-N 3.29Å; D23-H26 HydrophobicContact CB-CB 4.15Å; D23-H26 PolarHBondContact O-N 2.89Å; D23-H26 VanDerWaalsContact O-O 3.08Å; D23-H26 WeakPolarHBondContact OD2-CB 3.45Å
24M87.4Confident91.2Very high91 Ų9151.2 Ų51.245%0.44829%0.293SS..EExtended strand (participates in β ladder)trans-68.8-12.5178.7-64.6-61.6-63.500114L4 P19 D22 W27L4-M24 HydrophobicContact CD2-CE 4.26Å; P19-M24 HydrophobicContact CB-SD 4.12Å; P19-M24 HydrophobicContact CG-SD 4.15Å; D22-M24 PolarHBondContact O-N 3.32Å; M24-W27 PolarHBondContact O-NE1 2.9Å
25F92Very high91.8Very high114 Ų11453 Ų5350%0.531%0.305SS..EExtended strand (participates in β ladder)trans-97.1-5.6176.6-64-88.1000113.2D23 H49 F50D23-F25 PolarHBondContact O-N 3.37Å; D23-F25 WeakPolarHBondContact OD1-CA 3.45Å; D23-F25 WeakPolarHBondContact OD1-CB 3.45Å; D23-F25 PolarHBondContact OD1-N 3.29Å; F25-H49 WeakPolarHBondContact O-CA 3.24Å; F25-F50 HydrophobicContact CB-CB 4.43Å; F25-F50 HydrophobicContact CD1-CB 3.98Å; F25-F50 WeakPolarHBondContact O-CD2 3.48Å; F25-F50 PolarHBondContact O-N 2.84Å
26H94.4Very high91.9Very high49 Ų4960.4 Ų60.423%0.22734%0.343CS..EExtended strand (participates in β ladder)trans-118.9109.6175.9-176.7-162.8000110.1P19 V20 D23 T47 H49P19-H26 WeakPolarHBondContact CA-O 3.4Å; V20-H26 PolarHBondContact N-O 2.91Å; D23-H26 HydrophobicContact CB-CB 4.15Å; D23-H26 PolarHBondContact O-N 2.89Å; D23-H26 VanDerWaalsContact O-O 3.08Å; D23-H26 WeakPolarHBondContact OD2-CB 3.45Å; H26-T47 PolarHBondContact CD2-OG1 2.91Å; H26-T47 PolarHBondContact NE2-OG1 3.26Å; H26-H49 AromaticContact CD2-CD2 3.81Å; H26-H49 AromaticContact CD2-CE1 3.54Å; H26-H49 AromaticContact CD2-NE2 3.41Å; H26-H49 PolarHBondContact CD2-NE2 2.87Å; H26-H49 AromaticContact CE1-NE2 3.86Å; H26-H49 AromaticContact CG-NE2 3.75Å; H26-H49 AromaticContact NE2-CE1 3.43Å; H26-H49 PolarHBondContact NE2-CE1 3Å; H26-H49 AromaticContact NE2-NE2 3.5Å
27W95.3Very high92.2Very high13 Ų1358 Ų585%0.04933%0.326CS..EExtended strand (participates in β ladder)trans-111.2151.6177.8-6920.9000111.2L4 L7 A17 G18 P19 M24 I48 F50 I93L4-W27 HydrophobicContact CB-CH2 3.87Å; L4-W27 HydrophobicContact CB-CZ2 4.09Å; L4-W27 HydrophobicContact CD1-CH2 3.97Å; L4-W27 HydrophobicContact CD1-CZ2 4.12Å; L4-W27 HydrophobicContact CD1-CZ3 4.4Å; L7-W27 HydrophobicContact CD1-CE3 4.45Å; L7-W27 HydrophobicContact CD1-CH2 4.28Å; L7-W27 HydrophobicContact CD1-CZ3 3.54Å; A17-W27 HydrophobicContact CB-CE3 4.26Å; G18-W27 CarbonylContact O-C 3.56Å; G18-W27 WeakPolarHBondContact O-CA 3.29Å; G18-W27 WeakPolarHBondContact O-CB 3.37Å; P19-W27 VanDerWaalsContact CA-CD1 3.41Å; M24-W27 PolarHBondContact O-NE1 2.9Å; W27-I48 HydrophobicContact CB-CB 4.08Å; W27-I48 PolarHBondContact N-O 3.31Å; W27-I48 PolarHBondContact O-N 3.39Å; W27-F50 HydrophobicContact CB-CE2 4.08Å; W27-F50 AromaticContact CD1-CE2 3.64Å; W27-F50 AromaticContact CD2-CE2 3.53Å; W27-F50 HydrophobicContact CD2-CE2 3.53Å; W27-F50 AromaticContact CD2-CZ 3.8Å; W27-F50 HydrophobicContact CD2-CZ 3.8Å; W27-F50 AromaticContact CE2-CE2 3.7Å; W27-F50 AromaticContact CE2-CZ 3.99Å; W27-F50 HydrophobicContact CE3-CE2 4.07Å; W27-F50 AromaticContact CE3-CZ 3.87Å; W27-F50 HydrophobicContact CE3-CZ 3.87Å; W27-F50 AromaticContact CG-CE2 3.53Å; W27-F50 HydrophobicContact CG-CE2 3.53Å; W27-F50 HydrophobicContact CG-CZ 4.25Å; W27-F50 HydrophobicContact CH2-CZ 4.35Å; W27-F50 HydrophobicContact CZ2-CE2 4.38Å; W27-F50 HydrophobicContact CZ2-CZ 4.29Å; W27-F50 HydrophobicContact CZ3-CZ 4.13Å; W27-F50 AromaticContact NE1-CE2 3.72Å; W27-I93 HydrophobicContact CZ3-CG1 4.41Å; W27-I93 HydrophobicContact CZ3-CG2 4.47Å
28Q95.9Very high92.5Very high93 Ų9357.7 Ų57.744%0.43532%0.323SS..EExtended strand (participates in β ladder)trans-106.4138.9164.7-177172.449.500108.2A17 G18 V20 L46A17-Q28 CarbonylContact C-O 3.57Å; A17-Q28 VanDerWaalsContact CA-O 3.26Å; A17-Q28 WeakPolarHBondContact CA-O 3.44Å; G18-Q28 PolarHBondContact N-O 3.02Å; G18-Q28 PolarHBondContact O-N 3.11Å; V20-Q28 HydrophobicContact CG2-CB 3.61Å; Q28-L46 WeakPolarHBondContact CA-O 3.36Å
29A95.6Very high92.8Very high0 Ų056.8 Ų56.80%031%0.313CS..EExtended strand (participates in β ladder)trans-121.1152.9170.200000110.7S16 A17 F45 L46 I48 L97S16-A29 CarbonylContact O-C 3.49Å; S16-A29 WeakPolarHBondContact O-CA 3.4Å; S16-A29 WeakPolarHBondContact O-CB 3.48Å; A17-A29 HydrophobicContact CB-CB 3.77Å; A29-F45 WeakPolarHBondContact O-CA 3.35Å; A29-L46 HydrophobicContact CB-CB 4.31Å; A29-L46 PolarHBondContact N-O 3.24Å; A29-L46 PolarHBondContact O-N 3.37Å; A29-I48 HydrophobicContact CB-CD1 3.72Å; A29-I48 HydrophobicContact CB-CG1 4.41Å; A29-L97 HydrophobicContact CB-CD1 4.21Å; A29-L97 HydrophobicContact CB-CD2 3.8Å
30T94.8Very high93Very high26 Ų2659.6 Ų59.616%0.1632%0.323CS..EExtended strand (participates in β ladder)trans-122.4133.3173.2-520000108.2C15 S16 V43 F44 F45C15-T30 CarbonylContact C-O 3.5Å; C15-T30 VanDerWaalsContact CA-O 3.24Å; C15-T30 WeakPolarHBondContact CA-O 3.19Å; S16-T30 PolarHBondContact N-O 2.91Å; S16-T30 PolarHBondContact O-N 3.35Å; S16-T30 WeakPolarHBondContact OG-CB 3.16Å; T30-V43 HydrophobicContact CG2-CG1 3.38Å; T30-F44 CarbonylContact C-O 3.59Å; T30-F44 WeakPolarHBondContact CA-O 3.32Å; T30-F45 HydrophobicContact CG2-CD1 4.45Å; T30-F45 HydrophobicContact CG2-CE1 4.28Å
31I95.1Very high93.2Very high0 Ų059 Ų590%033%0.329CS..EExtended strand (participates in β ladder)trans-118.2122.5171.5-68.8177.4000107.8Q14 F44 L46 L97 I100 C101 L104Q14-I31 WeakPolarHBondContact O-CA 3.47Å; I31-F44 PolarHBondContact N-O 3.42Å; I31-F44 PolarHBondContact O-N 3.03Å; I31-L46 HydrophobicContact CB-CD1 4.13Å; I31-L46 HydrophobicContact CD1-CD1 3.74Å; I31-L46 HydrophobicContact CD1-CD2 4.12Å; I31-L46 HydrophobicContact CG1-CD1 3.79Å; I31-L97 HydrophobicContact CD1-CD2 4.17Å; I31-L97 HydrophobicContact CG1-CD2 4.43Å; I31-I100 HydrophobicContact CD1-CB 4.03Å; I31-I100 HydrophobicContact CD1-CG2 3.56Å; I31-C101 WeakPolarHBondContact CG2-SG 3.37Å; I31-L104 HydrophobicContact CG2-CD1 4Å
32M95.3Very high93.6Very high87 Ų8755.9 Ų55.943%0.42930%0.296SS..EExtended strand (participates in β ladder)trans-74.3129.3166.8-57.2-58.3-66.300108Q14 V43Q14-M32 HydrophobicContact CB-CB 4.11Å; Q14-M32 HydrophobicContact CG-CB 4.45Å; Q14-M32 PolarHBondContact O-N 3.39Å; M32-V43 HydrophobicContact CE-CG2 3.9Å; M32-V43 HydrophobicContact SD-CG1 4.35Å; M32-V43 HydrophobicContact SD-CG2 3.94Å
33G95.3Very high94.1Very high5 Ų550 Ų505%0.05227%0.267CS..PPolyproline II helixtrans-55.8125.6178.200000111Y39 G42G33-Y39 WeakPolarHBondContact CA-O 3.43Å; G33-G42 PolarHBondContact N-O 3.23Å
34P94.1Very high94.6Very high3 Ų346.4 Ų46.42%0.01925%0.247CC..PPolyproline II helixtrans-58.7144.6-174.4-26.634.3000112.9S37 Q40 L104 C105P34-S37 WeakPolarHBondContact O-CB 3.42Å; P34-S37 PolarHBondContact O-N 2.92Å; P34-S37 PolarHBondContact O-OG 2.81Å; P34-Q40 WeakPolarHBondContact O-CA 3.16Å; P34-Q40 WeakPolarHBondContact O-CB 3.46Å; P34-L104 HydrophobicContact CG-CB 4.16Å; P34-C105 WeakPolarHBondContact CB-SG 3.43Å
35N90.3Very high95Very high103 Ų10345.9 Ų45.955%0.55124%0.243SC*.THydrogen-bonded Turntrans-59.6149.6171.1-66-28.9000110.5S37N35-S37 PolarHBondContact O-N 3.37Å
36D88.7Confident95.3Very high164 Ų16440.5 Ų40.588%0.87722%0.219SC*.THydrogen-bonded Turntrans61.511.6-178.9-53.6-51.4000114.5
37S94.4Very high95.4Very high11 Ų1139.4 Ų39.48%0.07722%0.216CC..SBendtrans-104160.8171.185.10000110.7P34 N35 Y39 Q40P34-S37 WeakPolarHBondContact O-CB 3.42Å; P34-S37 PolarHBondContact O-N 2.92Å; P34-S37 PolarHBondContact O-OG 2.81Å; N35-S37 PolarHBondContact O-N 3.37Å; S37-Y39 PolarHBondContact O-N 3.05Å; S37-Y39 WeakPolarHBondContact OG-CB 3.33Å; S37-Y39 PolarHBondContact OG-N 2.87Å; S37-Y39 VanDerWaalsContact OG-N 3.11Å; S37-Q40 WeakPolarHBondContact O-CB 3.44Å; S37-Q40 PolarHBondContact O-N 3.11Å; S37-Q40 PolarHBondContact OG-N 3.35Å
38P96.9Very high95.5Very high15 Ų1538.8 Ų38.810%0.09721%0.214CC..THydrogen-bonded Turntrans-67.9-2.7172.231.6-36.9000113.5Y128 S132 R133 T136P38-Y128 HydrophobicContact CG-CE1 4.2Å; P38-S132 VanDerWaalsContact CB-CB 3.49Å; P38-R133 HydrophobicContact CB-CG 3.86Å; P38-R133 WeakPolarHBondContact O-CA 3.3Å; P38-R133 WeakPolarHBondContact O-CG 3.48Å; P38-T136 PolarHBondContact O-OG1 2.97Å
39Y97.7Very high95.6Very high1 Ų138.3 Ų38.30%0.00421%0.211CC..THydrogen-bonded Turntrans-95.6-8.1176.9-50.8-63.6000113.1G33 S37 G41 G42 F44 I67 Y68 H69 L104 Y128 T136G33-Y39 WeakPolarHBondContact CA-O 3.43Å; S37-Y39 PolarHBondContact O-N 3.05Å; S37-Y39 WeakPolarHBondContact OG-CB 3.33Å; S37-Y39 PolarHBondContact OG-N 2.87Å; S37-Y39 VanDerWaalsContact OG-N 3.11Å; Y39-G41 PolarHBondContact O-N 2.88Å; Y39-G42 PolarHBondContact O-N 3.19Å; Y39-F44 AromaticContact CD1-CZ 3.92Å; Y39-F44 HydrophobicContact CD1-CZ 3.92Å; Y39-F44 HydrophobicContact CG-CZ 4.32Å; Y39-I67 HydrophobicContact CD1-CD1 3.86Å; Y39-I67 HydrophobicContact CD1-CG1 4.03Å; Y39-I67 HydrophobicContact CE1-CD1 3.68Å; Y39-I67 HydrophobicContact CE1-CG1 3.59Å; Y39-I67 HydrophobicContact CG-CD1 4.5Å; Y39-Y68 PolarHBondContact OH-O 2.84Å; Y39-H69 AromaticContact CZ-CD2 3.88Å; Y39-H69 PolarHBondContact OH-CD2 2.8Å; Y39-H69 VanDerWaalsContact OH-CD2 3.24Å; Y39-L104 HydrophobicContact CD2-CB 3.95Å; Y39-L104 HydrophobicContact CD2-CD2 4.36Å; Y39-L104 HydrophobicContact CE2-CB 4.21Å; Y39-L104 HydrophobicContact CE2-CD2 4.23Å; Y39-L104 VanDerWaalsContact CE2-O 3.26Å; Y39-L104 WeakPolarHBondContact CE2-O 3.48Å; Y39-Y128 PolarHBondContact OH-OH 2.64Å; Y39-T136 WeakPolarHBondContact O-CG2 3.35Å
40Q95.9Very high95.5Very high103 Ų10339.5 Ų39.548%0.48122%0.217SC..THydrogen-bonded Turntrans-49.6133.4-178.2-178.7175.1-32.100112.3P34 S37 G42P34-Q40 WeakPolarHBondContact O-CA 3.16Å; P34-Q40 WeakPolarHBondContact O-CB 3.46Å; S37-Q40 WeakPolarHBondContact O-CB 3.44Å; S37-Q40 PolarHBondContact O-N 3.11Å; S37-Q40 PolarHBondContact OG-N 3.35Å; Q40-G42 PolarHBondContact O-N 3.03Å
41G94.6Very high95.5Very high49 Ų4940 Ų4051%0.50522%0.22SC..THydrogen-bonded Turntrans84.3-13-178.700000114.6Y39Y39-G41 PolarHBondContact O-N 2.88Å
42G96.9Very high95.4Very high0 Ų046.7 Ų46.70%026%0.261CS..  trans-78152.7173.600000113.4G33 Y39 Q40 A140G33-G42 PolarHBondContact N-O 3.23Å; Y39-G42 PolarHBondContact O-N 3.19Å; Q40-G42 PolarHBondContact O-N 3.03Å; G42-A140 CarbonylContact C-O 3.56Å; G42-A140 WeakPolarHBondContact CA-O 3.26Å
43V97.1Very high95.3Very high46 Ų4644.8 Ų44.828%0.27925%0.253SS..EExtended strand (participates in β ladder)trans-116.8113.2172.6-174.90000107.7T30 M32 F45 A140T30-V43 HydrophobicContact CG2-CG1 3.38Å; M32-V43 HydrophobicContact CE-CG2 3.9Å; M32-V43 HydrophobicContact SD-CG1 4.35Å; M32-V43 HydrophobicContact SD-CG2 3.94Å; V43-F45 HydrophobicContact CG1-CE1 4.45Å; V43-F45 HydrophobicContact CG1-CE2 4.29Å; V43-F45 HydrophobicContact CG1-CZ 4.03Å; V43-A140 PolarHBondContact N-O 2.81Å
44F98Very high95.2Very high1 Ų147.2 Ų47.20%0.00426%0.261CS..EExtended strand (participates in β ladder)trans-107.4121.9-177.3-60-88.7000110.3T30 I31 Y39 L46 F63 T65 I67 T136 A140T30-F44 CarbonylContact C-O 3.59Å; T30-F44 WeakPolarHBondContact CA-O 3.32Å; I31-F44 PolarHBondContact N-O 3.42Å; I31-F44 PolarHBondContact O-N 3.03Å; Y39-F44 AromaticContact CD1-CZ 3.92Å; Y39-F44 HydrophobicContact CD1-CZ 3.92Å; Y39-F44 HydrophobicContact CG-CZ 4.32Å; F44-L46 WeakPolarHBondContact O-CD1 3.42Å; F44-F63 HydrophobicContact CB-CD1 4.11Å; F44-F63 HydrophobicContact CB-CE1 3.75Å; F44-F63 HydrophobicContact CD1-CD1 4.37Å; F44-F63 HydrophobicContact CD1-CE1 4.19Å; F44-F63 HydrophobicContact CG-CE1 4.12Å; F44-T65 HydrophobicContact CD1-CG2 3.86Å; F44-T65 HydrophobicContact CE1-CG2 4.46Å; F44-I67 HydrophobicContact CD1-CB 4.36Å; F44-I67 HydrophobicContact CD1-CD1 4.02Å; F44-I67 HydrophobicContact CD1-CG1 4.39Å; F44-I67 HydrophobicContact CE1-CB 4.1Å; F44-I67 HydrophobicContact CE1-CD1 3.72Å; F44-I67 HydrophobicContact CE1-CG1 3.83Å; F44-I67 HydrophobicContact CZ-CD1 4.19Å; F44-I67 HydrophobicContact CZ-CG1 4.49Å; F44-T136 HydrophobicContact CZ-CG2 4.15Å; F44-A140 HydrophobicContact CD1-CB 3.94Å; F44-A140 HydrophobicContact CE1-CB 3.53Å; F44-A140 HydrophobicContact CE2-CB 4.23Å; F44-A140 HydrophobicContact CG-CB 4.46Å; F44-A140 HydrophobicContact CZ-CB 3.69Å
45F97.3Very high95.1Very high81 Ų8149.2 Ų49.236%0.35527%0.274SS..EExtended strand (participates in β ladder)trans-89.2139.2173-60.4-76.3000111A29 T30 V43 T64 T65A29-F45 WeakPolarHBondContact O-CA 3.35Å; T30-F45 HydrophobicContact CG2-CD1 4.45Å; T30-F45 HydrophobicContact CG2-CE1 4.28Å; V43-F45 HydrophobicContact CG1-CE1 4.45Å; V43-F45 HydrophobicContact CG1-CE2 4.29Å; V43-F45 HydrophobicContact CG1-CZ 4.03Å; F45-T64 VanDerWaalsContact C-OG1 3.3Å; F45-T64 WeakPolarHBondContact CB-OG1 3.43Å; F45-T64 PolarHBondContact O-N 2.86Å; F45-T64 PolarHBondContact O-OG1 2.75Å; F45-T65 WeakPolarHBondContact CD2-OG1 3.44Å; F45-T65 PolarHBondContact N-OG1 2.69Å; F45-T65 PolarHBondContact O-N 2.82Å
46L97.9Very high95.3Very high0 Ų052 Ų520%028%0.281CS..EExtended strand (participates in β ladder)trans-128.5149.6176-62.386.8000109.6Q28 A29 I31 F44 V61 A62 F63 I78 I100Q28-L46 WeakPolarHBondContact CA-O 3.36Å; A29-L46 HydrophobicContact CB-CB 4.31Å; A29-L46 PolarHBondContact N-O 3.24Å; A29-L46 PolarHBondContact O-N 3.37Å; I31-L46 HydrophobicContact CB-CD1 4.13Å; I31-L46 HydrophobicContact CD1-CD1 3.74Å; I31-L46 HydrophobicContact CD1-CD2 4.12Å; I31-L46 HydrophobicContact CG1-CD1 3.79Å; F44-L46 WeakPolarHBondContact O-CD1 3.42Å; L46-V61 HydrophobicContact CD2-CG1 3.85Å; L46-A62 CarbonylContact C-O 3.59Å; L46-A62 WeakPolarHBondContact CA-O 3.32Å; L46-F63 HydrophobicContact CD1-CD1 4.41Å; L46-F63 HydrophobicContact CD1-CE1 4.18Å; L46-F63 HydrophobicContact CD1-CZ 4.36Å; L46-F63 HydrophobicContact CD2-CD2 3.88Å; L46-F63 HydrophobicContact CD2-CE1 4.45Å; L46-F63 HydrophobicContact CD2-CE2 3.67Å; L46-F63 HydrophobicContact CD2-CG 4.35Å; L46-F63 HydrophobicContact CD2-CZ 3.98Å; L46-F63 HydrophobicContact CG-CD1 4.2Å; L46-F63 HydrophobicContact CG-CD2 4.19Å; L46-F63 HydrophobicContact CG-CE1 4.3Å; L46-F63 HydrophobicContact CG-CE2 4.27Å; L46-F63 HydrophobicContact CG-CG 4.15Å; L46-F63 HydrophobicContact CG-CZ 4.32Å; L46-I78 HydrophobicContact CD2-CD1 4.22Å; L46-I100 HydrophobicContact CD2-CD1 4.04Å; L46-I100 HydrophobicContact CD2-CG2 4.42Å
47T96.9Very high95.5Very high26 Ų2649.7 Ų49.716%0.1626%0.263CS..EExtended strand (participates in β ladder)trans-105.8140168.7-171.10000109.6H26 H49 V61 A62 T64H26-T47 PolarHBondContact CD2-OG1 2.91Å; H26-T47 PolarHBondContact NE2-OG1 3.26Å; T47-H49 PolarHBondContact OG1-CE1 3.45Å; T47-H49 PolarHBondContact OG1-ND1 3.06Å; T47-V61 WeakPolarHBondContact O-CA 3.33Å; T47-A62 HydrophobicContact CG2-CB 4.08Å; T47-A62 PolarHBondContact N-O 2.83Å; T47-A62 PolarHBondContact O-N 2.79Å; T47-T64 HydrophobicContact CG2-CG2 4.11Å
48I97.2Very high95.5Very high1 Ų151 Ų511%0.00527%0.271CS..EExtended strand (participates in β ladder)trans-126.3122.3178.7-56.5173.4000107.3A17 W27 A29 F50 P59 K60 V61 I93 L97A17-I48 HydrophobicContact CB-CD1 4.48Å; W27-I48 HydrophobicContact CB-CB 4.08Å; W27-I48 PolarHBondContact N-O 3.31Å; W27-I48 PolarHBondContact O-N 3.39Å; A29-I48 HydrophobicContact CB-CD1 3.72Å; A29-I48 HydrophobicContact CB-CG1 4.41Å; I48-F50 HydrophobicContact CG2-CD2 4.35Å; I48-F50 HydrophobicContact CG2-CE1 4.41Å; I48-F50 HydrophobicContact CG2-CE2 3.8Å; I48-F50 HydrophobicContact CG2-CZ 3.85Å; I48-P59 HydrophobicContact CG2-CB 3.94Å; I48-K60 CarbonylContact C-O 3.35Å; I48-K60 WeakPolarHBondContact CA-O 3.11Å; I48-V61 HydrophobicContact CG1-CG1 4.21Å; I48-V61 HydrophobicContact CG1-CG2 4.19Å; I48-V61 HydrophobicContact CG2-CG2 4.31Å; I48-I93 HydrophobicContact CD1-CG2 3.88Å; I48-I93 HydrophobicContact CG2-CD1 3.91Å; I48-L97 HydrophobicContact CD1-CD2 4.49Å
49H96.6Very high95.5Very high83 Ų8350.5 Ų50.538%0.38427%0.268SS..EExtended strand (participates in β ladder)trans-117.8121174.8-66.580.5000110F25 H26 T47 P59 K60F25-H49 WeakPolarHBondContact O-CA 3.24Å; H26-H49 AromaticContact CD2-CD2 3.81Å; H26-H49 AromaticContact CD2-CE1 3.54Å; H26-H49 AromaticContact CD2-NE2 3.41Å; H26-H49 PolarHBondContact CD2-NE2 2.87Å; H26-H49 AromaticContact CE1-NE2 3.86Å; H26-H49 AromaticContact CG-NE2 3.75Å; H26-H49 AromaticContact NE2-CE1 3.43Å; H26-H49 PolarHBondContact NE2-CE1 3Å; H26-H49 AromaticContact NE2-NE2 3.5Å; T47-H49 PolarHBondContact OG1-CE1 3.45Å; T47-H49 PolarHBondContact OG1-ND1 3.06Å; H49-P59 CarbonylContact O-C 3.58Å; H49-P59 WeakPolarHBondContact O-CA 3.49Å; H49-K60 HydrophobicContact CB-CB 4.34Å; H49-K60 PolarHBondContact N-O 3.46Å; H49-K60 PolarHBondContact O-N 3.49Å
50F95.3Very high95.4Very high25 Ų2558.3 Ų58.311%0.1130%0.302CS..  trans-85.8128.6177.5-60.8-91.9000109.7F25 W27 I48 Y54 P59 I93F25-F50 HydrophobicContact CB-CB 4.43Å; F25-F50 HydrophobicContact CD1-CB 3.98Å; F25-F50 WeakPolarHBondContact O-CD2 3.48Å; F25-F50 PolarHBondContact O-N 2.84Å; W27-F50 HydrophobicContact CB-CE2 4.08Å; W27-F50 AromaticContact CD1-CE2 3.64Å; W27-F50 AromaticContact CD2-CE2 3.53Å; W27-F50 HydrophobicContact CD2-CE2 3.53Å; W27-F50 AromaticContact CD2-CZ 3.8Å; W27-F50 HydrophobicContact CD2-CZ 3.8Å; W27-F50 AromaticContact CE2-CE2 3.7Å; W27-F50 AromaticContact CE2-CZ 3.99Å; W27-F50 HydrophobicContact CE3-CE2 4.07Å; W27-F50 AromaticContact CE3-CZ 3.87Å; W27-F50 HydrophobicContact CE3-CZ 3.87Å; W27-F50 AromaticContact CG-CE2 3.53Å; W27-F50 HydrophobicContact CG-CE2 3.53Å; W27-F50 HydrophobicContact CG-CZ 4.25Å; W27-F50 HydrophobicContact CH2-CZ 4.35Å; W27-F50 HydrophobicContact CZ2-CE2 4.38Å; W27-F50 HydrophobicContact CZ2-CZ 4.29Å; W27-F50 HydrophobicContact CZ3-CZ 4.13Å; W27-F50 AromaticContact NE1-CE2 3.72Å; I48-F50 HydrophobicContact CG2-CD2 4.35Å; I48-F50 HydrophobicContact CG2-CE1 4.41Å; I48-F50 HydrophobicContact CG2-CE2 3.8Å; I48-F50 HydrophobicContact CG2-CZ 3.85Å; F50-Y54 HydrophobicContact CB-CG 4.47Å; F50-Y54 AromaticContact CD1-CD1 3.83Å; F50-Y54 HydrophobicContact CD1-CD1 3.83Å; F50-Y54 AromaticContact CD1-CD2 3.72Å; F50-Y54 HydrophobicContact CD1-CD2 3.72Å; F50-Y54 AromaticContact CD1-CE1 3.89Å; F50-Y54 HydrophobicContact CD1-CE1 3.89Å; F50-Y54 AromaticContact CD1-CE2 3.8Å; F50-Y54 HydrophobicContact CD1-CE2 3.8Å; F50-Y54 AromaticContact CD1-CG 3.73Å; F50-Y54 HydrophobicContact CD1-CG 3.73Å; F50-Y54 AromaticContact CD1-CZ 3.88Å; F50-Y54 HydrophobicContact CE1-CD1 4.39Å; F50-Y54 HydrophobicContact CE1-CD2 4.41Å; F50-Y54 AromaticContact CE1-CE1 3.99Å; F50-Y54 HydrophobicContact CE1-CE1 3.99Å; F50-Y54 HydrophobicContact CE1-CE2 4.03Å; F50-Y54 AromaticContact CE1-CZ 3.8Å; F50-P59 HydrophobicContact CD1-CB 4.14Å; F50-P59 HydrophobicContact CE1-CB 4.39Å; F50-I93 HydrophobicContact CE1-CD1 3.63Å; F50-I93 HydrophobicContact CE1-CG1 3.65Å; F50-I93 HydrophobicContact CZ-CD1 3.8Å; F50-I93 HydrophobicContact CZ-CG1 3.64Å
51P94.8Very high95.5Very high35 Ų3554 Ų5423%0.22728%0.283CS..  trans-71.3161.7170.334-37.5000110.5D53 Y54 K57P51-D53 WeakPolarHBondContact CB-OD1 3.24Å; P51-D53 PolarHBondContact O-N 3.37Å; P51-D53 VanDerWaalsContact O-N 3.14Å; P51-Y54 VanDerWaalsContact O-CB 3.31Å; P51-Y54 WeakPolarHBondContact O-CB 3.35Å; P51-Y54 PolarHBondContact O-N 3.29Å; P51-Y54 VanDerWaalsContact O-N 3.08Å; P51-K57 HydrophobicContact CG-CB 3.77Å
52T92.8Very high95.6Very high141 Ų14152.8 Ų52.887%0.86527%0.268SS*.THydrogen-bonded Turntrans-62.8-20.8-179.3510000113.9
53D92.9Very high95.7Very high48 Ų4853.2 Ų53.226%0.25727%0.27SS..THydrogen-bonded Turntrans-104.117.9178.756.4-2.9000113P51 F56 K57P51-D53 WeakPolarHBondContact CB-OD1 3.24Å; P51-D53 PolarHBondContact O-N 3.37Å; P51-D53 VanDerWaalsContact O-N 3.14Å; D53-F56 WeakPolarHBondContact O-CA 3.47Å; D53-F56 VanDerWaalsContact O-CB 3.31Å; D53-F56 WeakPolarHBondContact O-CB 3.48Å; D53-F56 PolarHBondContact O-N 3.04Å; D53-K57 PolarHBondContact O-N 2.97Å; D53-K57 WeakPolarHBondContact OD1-CB 3.42Å; D53-K57 WeakPolarHBondContact OD1-CD 3.35Å; D53-K57 WeakPolarHBondContact OD1-CG 3.45Å; D53-K57 WeakPolarHBondContact OD2-CD 3.49Å; D53-K57 WeakPolarHBondContact OD2-CE 3.21Å; D53-K57 WeakPolarHBondContact OD2-CG 3.4Å; D53-K57 IonicContact OD2-NZ 3.93Å; D53-K57 PolarHBondContact OD2-NZ 2.89Å
54Y92.1Very high95.7Very high56 Ų5655 Ų5522%0.2228%0.281CS..THydrogen-bonded Turntrans-59.6135.5168-175.8-96.1000110.7E3 F50 P51 P59 W87E3-Y54 PolarHBondContact OE1-OH 2.89Å; E3-Y54 PolarHBondContact OE2-OH 3.34Å; F50-Y54 HydrophobicContact CB-CG 4.47Å; F50-Y54 AromaticContact CD1-CD1 3.83Å; F50-Y54 HydrophobicContact CD1-CD1 3.83Å; F50-Y54 AromaticContact CD1-CD2 3.72Å; F50-Y54 HydrophobicContact CD1-CD2 3.72Å; F50-Y54 AromaticContact CD1-CE1 3.89Å; F50-Y54 HydrophobicContact CD1-CE1 3.89Å; F50-Y54 AromaticContact CD1-CE2 3.8Å; F50-Y54 HydrophobicContact CD1-CE2 3.8Å; F50-Y54 AromaticContact CD1-CG 3.73Å; F50-Y54 HydrophobicContact CD1-CG 3.73Å; F50-Y54 AromaticContact CD1-CZ 3.88Å; F50-Y54 HydrophobicContact CE1-CD1 4.39Å; F50-Y54 HydrophobicContact CE1-CD2 4.41Å; F50-Y54 AromaticContact CE1-CE1 3.99Å; F50-Y54 HydrophobicContact CE1-CE1 3.99Å; F50-Y54 HydrophobicContact CE1-CE2 4.03Å; F50-Y54 AromaticContact CE1-CZ 3.8Å; P51-Y54 VanDerWaalsContact O-CB 3.31Å; P51-Y54 WeakPolarHBondContact O-CB 3.35Å; P51-Y54 PolarHBondContact O-N 3.29Å; P51-Y54 VanDerWaalsContact O-N 3.08Å; Y54-P59 HydrophobicContact CE2-CG 4.34Å; Y54-W87 HydrophobicContact CD2-CZ2 4.16Å; Y54-W87 AromaticContact CE2-CH2 3.7Å; Y54-W87 HydrophobicContact CE2-CH2 3.7Å; Y54-W87 AromaticContact CE2-CZ2 3.55Å; Y54-W87 HydrophobicContact CE2-CZ2 3.55Å
55P93Very high95.7Very high44 Ų4455.6 Ų55.629%0.28629%0.285SS..THydrogen-bonded Turncis-94.713.69.437.6-36.3000115.4K57 W87 P89P55-K57 VanDerWaalsContact C-N 3.33Å; P55-W87 HydrophobicContact CB-CZ2 4.45Å; P55-W87 PolarHBondContact O-NE1 3.3Å; P55-P89 HydrophobicContact CB-CB 4.23Å; P55-P89 HydrophobicContact CG-CB 4.12Å; P55-P89 WeakPolarHBondContact O-CA 3.38Å
56F93.4Very high95.7Very high163 Ų16359.4 Ų59.472%0.71530%0.297SS*.THydrogen-bonded Turntrans-72.9-25.7178.3-57.6-75.6000113.1D53 P89D53-F56 WeakPolarHBondContact O-CA 3.47Å; D53-F56 VanDerWaalsContact O-CB 3.31Å; D53-F56 WeakPolarHBondContact O-CB 3.48Å; D53-F56 PolarHBondContact O-N 3.04Å; F56-P89 HydrophobicContact CD1-CG 4.2Å
57K93.4Very high95.7Very high115 Ų11560 Ų6050%0.530%0.3SS..SBendtrans-112.5148.5166.2-71.2-168.4-173.8134.30111.7P51 D53 P55P51-K57 HydrophobicContact CG-CB 3.77Å; D53-K57 PolarHBondContact O-N 2.97Å; D53-K57 WeakPolarHBondContact OD1-CB 3.42Å; D53-K57 WeakPolarHBondContact OD1-CD 3.35Å; D53-K57 WeakPolarHBondContact OD1-CG 3.45Å; D53-K57 WeakPolarHBondContact OD2-CD 3.49Å; D53-K57 WeakPolarHBondContact OD2-CE 3.21Å; D53-K57 WeakPolarHBondContact OD2-CG 3.4Å; D53-K57 IonicContact OD2-NZ 3.93Å; D53-K57 PolarHBondContact OD2-NZ 2.89Å; P55-K57 VanDerWaalsContact C-N 3.33Å
58P95Very high95.8Very high38 Ų3860 Ų6025%0.24730%0.297CS..  trans-65.8150.9177.925.9-32.9000111.8W87P58-W87 HydrophobicContact CB-CB 3.99Å; P58-W87 HydrophobicContact CB-CD2 3.55Å; P58-W87 HydrophobicContact CB-CE3 3.82Å; P58-W87 HydrophobicContact CB-CG 3.6Å; P58-W87 HydrophobicContact CG-CB 4.19Å; P58-W87 HydrophobicContact CG-CG 4.08Å
59P96.1Very high95.8Very high4 Ų460 Ų603%0.02630%0.297CS..  trans-69.1149.7168.232.2-33000109.9I48 H49 F50 Y54 V61 W87 I93I48-P59 HydrophobicContact CG2-CB 3.94Å; H49-P59 CarbonylContact O-C 3.58Å; H49-P59 WeakPolarHBondContact O-CA 3.49Å; F50-P59 HydrophobicContact CD1-CB 4.14Å; F50-P59 HydrophobicContact CE1-CB 4.39Å; Y54-P59 HydrophobicContact CE2-CG 4.34Å; P59-V61 HydrophobicContact CB-CG2 4.49Å; P59-V61 HydrophobicContact CG-CG2 4.25Å; P59-V61 PolarHBondContact O-N 2.72Å; P59-W87 HydrophobicContact CG-CH2 4.36Å; P59-W87 HydrophobicContact CG-CZ3 4.41Å; P59-I93 HydrophobicContact CB-CD1 4.22Å; P59-I93 HydrophobicContact CG-CD1 3.7Å
60K96.1Very high95.9Very high165 Ų16556 Ų5672%0.71728%0.278SS*.EExtended strand (participates in β ladder)trans-84.4112.4170.1-67.3-178-179.2177.80108.9I48 H49I48-K60 CarbonylContact C-O 3.35Å; I48-K60 WeakPolarHBondContact CA-O 3.11Å; H49-K60 HydrophobicContact CB-CB 4.34Å; H49-K60 PolarHBondContact N-O 3.46Å; H49-K60 PolarHBondContact O-N 3.49Å
61V97.3Very high96Very high13 Ų1354.9 Ų54.98%0.07927%0.274CS..EExtended strand (participates in β ladder)trans-110.8131.8178.1-171.70000109.8L46 T47 I48 P59 I78 L83 V96 I100L46-V61 HydrophobicContact CD2-CG1 3.85Å; T47-V61 WeakPolarHBondContact O-CA 3.33Å; I48-V61 HydrophobicContact CG1-CG1 4.21Å; I48-V61 HydrophobicContact CG1-CG2 4.19Å; I48-V61 HydrophobicContact CG2-CG2 4.31Å; P59-V61 HydrophobicContact CB-CG2 4.49Å; P59-V61 HydrophobicContact CG-CG2 4.25Å; P59-V61 PolarHBondContact O-N 2.72Å; V61-I78 HydrophobicContact CB-CD1 4.42Å; V61-I78 HydrophobicContact CG1-CD1 3.98Å; V61-L83 HydrophobicContact CB-CD1 4.11Å; V61-L83 HydrophobicContact CG2-CD1 4.41Å; V61-L83 HydrophobicContact CG2-CD2 4.01Å; V61-V96 HydrophobicContact CG2-CG1 4.18Å; V61-I100 HydrophobicContact CG1-CD1 3.9Å
62A97.6Very high96.1Very high23 Ų2353.3 Ų53.319%0.1926%0.263CS..EExtended strand (participates in β ladder)trans-144.7144.9175.800000111.6L46 T47 G76L46-A62 CarbonylContact C-O 3.59Å; L46-A62 WeakPolarHBondContact CA-O 3.32Å; T47-A62 HydrophobicContact CG2-CB 4.08Å; T47-A62 PolarHBondContact N-O 2.83Å; T47-A62 PolarHBondContact O-N 2.79Å; A62-G76 CarbonylContact C-O 3.5Å; A62-G76 WeakPolarHBondContact CA-O 3.39Å
63F98.3Very high96.3Very high10 Ų1048.7 Ų48.74%0.04423%0.233CC..EExtended strand (participates in β ladder)trans-69.2129169.5-81.8-104.8000110.4F44 L46 I67 I72 G76 I78 I100 L104F44-F63 HydrophobicContact CB-CD1 4.11Å; F44-F63 HydrophobicContact CB-CE1 3.75Å; F44-F63 HydrophobicContact CD1-CD1 4.37Å; F44-F63 HydrophobicContact CD1-CE1 4.19Å; F44-F63 HydrophobicContact CG-CE1 4.12Å; L46-F63 HydrophobicContact CD1-CD1 4.41Å; L46-F63 HydrophobicContact CD1-CE1 4.18Å; L46-F63 HydrophobicContact CD1-CZ 4.36Å; L46-F63 HydrophobicContact CD2-CD2 3.88Å; L46-F63 HydrophobicContact CD2-CE1 4.45Å; L46-F63 HydrophobicContact CD2-CE2 3.67Å; L46-F63 HydrophobicContact CD2-CG 4.35Å; L46-F63 HydrophobicContact CD2-CZ 3.98Å; L46-F63 HydrophobicContact CG-CD1 4.2Å; L46-F63 HydrophobicContact CG-CD2 4.19Å; L46-F63 HydrophobicContact CG-CE1 4.3Å; L46-F63 HydrophobicContact CG-CE2 4.27Å; L46-F63 HydrophobicContact CG-CG 4.15Å; L46-F63 HydrophobicContact CG-CZ 4.32Å; F63-I67 HydrophobicContact CD1-CG2 4.19Å; F63-I67 HydrophobicContact CE1-CD1 4.13Å; F63-I67 HydrophobicContact CG-CG2 4.38Å; F63-I72 HydrophobicContact CB-CG2 4.33Å; F63-I72 HydrophobicContact CD2-CD1 3.81Å; F63-I72 HydrophobicContact CD2-CG1 4.34Å; F63-I72 HydrophobicContact CD2-CG2 3.97Å; F63-I72 HydrophobicContact CE1-CD1 4.38Å; F63-I72 HydrophobicContact CE2-CD1 3.39Å; F63-I72 HydrophobicContact CE2-CG1 4.22Å; F63-I72 HydrophobicContact CG-CD1 4.47Å; F63-I72 HydrophobicContact CG-CG2 4.27Å; F63-I72 HydrophobicContact CZ-CD1 3.72Å; F63-G76 PolarHBondContact N-O 2.87Å; F63-G76 WeakPolarHBondContact O-CA 3.48Å; F63-I78 HydrophobicContact CD2-CD1 3.72Å; F63-I78 HydrophobicContact CD2-CG1 3.83Å; F63-I78 HydrophobicContact CE2-CD1 3.65Å; F63-I78 HydrophobicContact CE2-CG1 4.02Å; F63-I100 HydrophobicContact CE2-CG2 3.85Å; F63-I100 HydrophobicContact CZ-CG2 3.82Å; F63-L104 HydrophobicContact CZ-CD2 4.3Å
64T97.4Very high96.3Very high83 Ų8351.9 Ų51.951%0.50926%0.259SS..SBendtrans-92.4-27.216759.10000110.8F45 T47F45-T64 VanDerWaalsContact C-OG1 3.3Å; F45-T64 WeakPolarHBondContact CB-OG1 3.43Å; F45-T64 PolarHBondContact O-N 2.86Å; F45-T64 PolarHBondContact O-OG1 2.75Å; T47-T64 HydrophobicContact CG2-CG2 4.11Å
65T97.8Very high96.4Very high14 Ų1455.1 Ų55.19%0.08628%0.281CS..SBendtrans-80.1132.3171.4-55.20000110.5F44 F45 Y139 A140F44-T65 HydrophobicContact CD1-CG2 3.86Å; F44-T65 HydrophobicContact CE1-CG2 4.46Å; F45-T65 WeakPolarHBondContact CD2-OG1 3.44Å; F45-T65 PolarHBondContact N-OG1 2.69Å; F45-T65 PolarHBondContact O-N 2.82Å; T65-Y139 VanDerWaalsContact CG2-O 3.29Å; T65-Y139 WeakPolarHBondContact CG2-O 3.06Å; T65-A140 HydrophobicContact CG2-CB 3.88Å
66R97.5Very high96.5Very high161 Ų16153.3 Ų53.361%0.60827%0.269SS*.  trans-67.1136.9177.4-66.2-177.1-177.5-173.40.9110.3W135 Y139R66-W135 HydrophobicContact CB-CE3 4.39Å; R66-W135 HydrophobicContact CB-CZ3 4.14Å; R66-Y139 HydrophobicContact CB-CD1 4.34Å; R66-Y139 HydrophobicContact CB-CD2 4.02Å; R66-Y139 HydrophobicContact CB-CG 3.9Å
67I98.3Very high96.7Very high12 Ų1247.9 Ų47.96%0.06225%0.252CS..  trans-141.3144.1-179-168.9171.3000110.4Y39 F44 F63 H69 I72 L104Y39-I67 HydrophobicContact CD1-CD1 3.86Å; Y39-I67 HydrophobicContact CD1-CG1 4.03Å; Y39-I67 HydrophobicContact CE1-CD1 3.68Å; Y39-I67 HydrophobicContact CE1-CG1 3.59Å; Y39-I67 HydrophobicContact CG-CD1 4.5Å; F44-I67 HydrophobicContact CD1-CB 4.36Å; F44-I67 HydrophobicContact CD1-CD1 4.02Å; F44-I67 HydrophobicContact CD1-CG1 4.39Å; F44-I67 HydrophobicContact CE1-CB 4.1Å; F44-I67 HydrophobicContact CE1-CD1 3.72Å; F44-I67 HydrophobicContact CE1-CG1 3.83Å; F44-I67 HydrophobicContact CZ-CD1 4.19Å; F44-I67 HydrophobicContact CZ-CG1 4.49Å; F63-I67 HydrophobicContact CD1-CG2 4.19Å; F63-I67 HydrophobicContact CE1-CD1 4.13Å; F63-I67 HydrophobicContact CG-CG2 4.38Å; I67-H69 HydrophobicContact CD1-CB 4.47Å; I67-H69 HydrophobicContact CG1-CB 4.29Å; I67-H69 HydrophobicContact CG2-CB 4.41Å; I67-I72 HydrophobicContact CD1-CD1 4.21Å; I67-I72 HydrophobicContact CG2-CB 3.92Å; I67-I72 HydrophobicContact CG2-CD1 3.79Å; I67-I72 HydrophobicContact CG2-CG1 4.48Å; I67-I72 HydrophobicContact CG2-CG2 3.64Å; I67-L104 HydrophobicContact CD1-CD2 3.54Å
68Y98.2Very high96.8Very high26 Ų2642.9 Ų42.910%0.10223%0.231CC..  trans-95.1100.8172.3-170-95.7000108.9Y39 I117 I120 Y128 I131 S132 W135Y39-Y68 PolarHBondContact OH-O 2.84Å; Y68-I117 HydrophobicContact CD1-CD1 4.43Å; Y68-I117 HydrophobicContact CD1-CG2 4.06Å; Y68-I117 HydrophobicContact CD2-CD1 3.71Å; Y68-I117 HydrophobicContact CD2-CG1 4.26Å; Y68-I117 HydrophobicContact CE1-CB 4.45Å; Y68-I117 HydrophobicContact CE1-CD1 4.39Å; Y68-I117 HydrophobicContact CE1-CG1 4.18Å; Y68-I117 HydrophobicContact CE1-CG2 3.65Å; Y68-I117 HydrophobicContact CE2-CD1 3.64Å; Y68-I117 HydrophobicContact CE2-CG1 3.67Å; Y68-I117 HydrophobicContact CG-CD1 4.13Å; Y68-I120 WeakPolarHBondContact OH-CD1 3.49Å; Y68-Y128 HydrophobicContact CD1-CD2 4.29Å; Y68-Y128 HydrophobicContact CD1-CE2 4.23Å; Y68-Y128 AromaticContact CE1-CD2 3.92Å; Y68-Y128 HydrophobicContact CE1-CD2 3.92Å; Y68-Y128 HydrophobicContact CE1-CE2 4.24Å; Y68-I131 HydrophobicContact CD1-CB 4.33Å; Y68-I131 HydrophobicContact CD1-CG2 3.86Å; Y68-I131 HydrophobicContact CD2-CG2 3.78Å; Y68-I131 HydrophobicContact CE1-CB 4.11Å; Y68-I131 HydrophobicContact CE1-CG2 3.81Å; Y68-I131 HydrophobicContact CE2-CG2 3.74Å; Y68-I131 HydrophobicContact CG-CG2 3.83Å; Y68-S132 WeakPolarHBondContact CD1-OG 3.34Å; Y68-S132 PolarHBondContact O-OG 2.96Å; Y68-W135 HydrophobicContact CD2-CD2 4.33Å; Y68-W135 HydrophobicContact CD2-CZ2 4.23Å; Y68-W135 HydrophobicContact CG-CD2 4.48Å
69H98.3Very high96.7Very high0 Ų041.4 Ų41.40%022%0.221CC..BIsolated β-bridgetrans-152.8140.3-174.2-171.7-82.8000110.8Y39 I67 N71 I72 L103Y39-H69 AromaticContact CZ-CD2 3.88Å; Y39-H69 PolarHBondContact OH-CD2 2.8Å; Y39-H69 VanDerWaalsContact OH-CD2 3.24Å; I67-H69 HydrophobicContact CD1-CB 4.47Å; I67-H69 HydrophobicContact CG1-CB 4.29Å; I67-H69 HydrophobicContact CG2-CB 4.41Å; H69-N71 VanDerWaalsContact C-N 3.34Å; H69-N71 PolarHBondContact CE1-OD1 3.29Å; H69-N71 VanDerWaalsContact CE1-OD1 3.22Å; H69-N71 PolarHBondContact ND1-N 3.42Å; H69-N71 PolarHBondContact O-N 3.17Å; H69-I72 HydrophobicContact CB-CB 4.09Å; H69-I72 HydrophobicContact CB-CD1 3.94Å; H69-I72 HydrophobicContact CB-CG1 4.17Å; H69-I72 PolarHBondContact O-N 2.82Å; H69-L103 PolarHBondContact NE2-O 2.82Å
70P97.6Very high96.5Very high0 Ų042.1 Ų42.10%023%0.225CC..THydrogen-bonded Turntrans-68-30.1-175.726.3-34.7000114P107 P112 L113 V114 I117 A118P70-P107 HydrophobicContact CG-CB 3.44Å; P70-P107 VanDerWaalsContact CG-CB 3.44Å; P70-P107 HydrophobicContact CG-CG 4.37Å; P70-P112 HydrophobicContact CB-CB 4.36Å; P70-P112 CarbonylContact O-C 3.21Å; P70-L113 PolarHBondContact O-N 3.4Å; P70-V114 PolarHBondContact O-N 3.18Å; P70-I117 HydrophobicContact CB-CB 4.34Å; P70-I117 HydrophobicContact CB-CG2 4.06Å; P70-I117 HydrophobicContact CG-CG2 4.49Å; P70-A118 HydrophobicContact CB-CB 3.8Å
71N97.9Very high96.2Very high1 Ų137.6 Ų37.61%0.00521%0.208CC..THydrogen-bonded Turntrans-96.46.6179.3-48.897.1000114.1H69 C79 L103 N108 D111 L113H69-N71 VanDerWaalsContact C-N 3.34Å; H69-N71 PolarHBondContact CE1-OD1 3.29Å; H69-N71 VanDerWaalsContact CE1-OD1 3.22Å; H69-N71 PolarHBondContact ND1-N 3.42Å; H69-N71 PolarHBondContact O-N 3.17Å; N71-C79 HydrophobicContact CB-CB 4.43Å; N71-C79 PolarHBondContact O-N 2.85Å; N71-L103 HydrophobicContact CB-CD1 4.31Å; N71-L103 HydrophobicContact CB-CD2 3.98Å; N71-L103 HydrophobicContact CB-CG 4.45Å; N71-N108 PolarHBondContact ND2-O 3.44Å; N71-N108 PolarHBondContact OD1-N 3.41Å; N71-N108 PolarHBondContact OD1-O 3.39Å; N71-D111 PolarHBondContact ND2-O 2.89Å; N71-L113 WeakPolarHBondContact O-CD1 3.46Å
72I98Very high96Very high2 Ų237.9 Ų37.91%0.0121%0.209CC..BIsolated β-bridgetrans-127.8121.5178.6-53.1164.5000108.6F63 I67 H69 S77 I78 L104 V114F63-I72 HydrophobicContact CB-CG2 4.33Å; F63-I72 HydrophobicContact CD2-CD1 3.81Å; F63-I72 HydrophobicContact CD2-CG1 4.34Å; F63-I72 HydrophobicContact CD2-CG2 3.97Å; F63-I72 HydrophobicContact CE1-CD1 4.38Å; F63-I72 HydrophobicContact CE2-CD1 3.39Å; F63-I72 HydrophobicContact CE2-CG1 4.22Å; F63-I72 HydrophobicContact CG-CD1 4.47Å; F63-I72 HydrophobicContact CG-CG2 4.27Å; F63-I72 HydrophobicContact CZ-CD1 3.72Å; I67-I72 HydrophobicContact CD1-CD1 4.21Å; I67-I72 HydrophobicContact CG2-CB 3.92Å; I67-I72 HydrophobicContact CG2-CD1 3.79Å; I67-I72 HydrophobicContact CG2-CG1 4.48Å; I67-I72 HydrophobicContact CG2-CG2 3.64Å; H69-I72 HydrophobicContact CB-CB 4.09Å; H69-I72 HydrophobicContact CB-CD1 3.94Å; H69-I72 HydrophobicContact CB-CG1 4.17Å; H69-I72 PolarHBondContact O-N 2.82Å; I72-S77 VanDerWaalsContact CA-O 3.31Å; I72-S77 WeakPolarHBondContact CA-O 3.31Å; I72-I78 HydrophobicContact CG1-CG1 4.42Å; I72-I78 HydrophobicContact CG1-CG2 4.48Å; I72-L104 HydrophobicContact CD1-CD2 4.02Å; I72-V114 WeakPolarHBondContact O-CG2 3.45Å
73N95.6Very high95.7Very high44 Ų4437.9 Ų37.924%0.23521%0.206CC..  trans-87.4177.9-179.173.312.8000112.7N75 G76 S77 L113 V114N73-N75 PolarHBondContact O-N 3Å; N73-N75 VanDerWaalsContact O-N 3.16Å; N73-N75 WeakPolarHBondContact OD1-CA 3.46Å; N73-N75 PolarHBondContact OD1-N 3.46Å; N73-G76 PolarHBondContact O-N 3.49Å; N73-G76 PolarHBondContact OD1-N 2.86Å; N73-S77 PolarHBondContact N-O 3.23Å; N73-S77 VanDerWaalsContact N-O 3.12Å; N73-S77 WeakPolarHBondContact OD1-CB 3.5Å; N73-S77 PolarHBondContact OD1-N 2.97Å; N73-S77 PolarHBondContact OD1-OG 2.82Å; N73-L113 HydrophobicContact CB-CB 4.26Å; N73-L113 HydrophobicContact CB-CD1 4.37Å; N73-V114 HydrophobicContact CB-CG2 4.22Å
74S93.3Very high95.3Very high115 Ų11543.9 Ų43.980%0.80423%0.228SC*.THydrogen-bonded Turntrans-62.2-21.5-179.758.60000114.8G76S74-G76 VanDerWaalsContact C-N 3.26Å
75N94.3Very high94.9Very high125 Ų12545.1 Ų45.167%0.66824%0.24SC*.THydrogen-bonded Turntrans-90.75.5177-59.8-13.5000111.5N73 S77N73-N75 PolarHBondContact O-N 3Å; N73-N75 VanDerWaalsContact O-N 3.16Å; N73-N75 WeakPolarHBondContact OD1-CA 3.46Å; N73-N75 PolarHBondContact OD1-N 3.46Å; N75-S77 PolarHBondContact O-N 3.05Å
76G95.5Very high94.7Very high5 Ų550 Ų505%0.05226%0.262CS..  trans75.95.4-179.500000114.9A62 F63 N73 S74A62-G76 CarbonylContact C-O 3.5Å; A62-G76 WeakPolarHBondContact CA-O 3.39Å; F63-G76 PolarHBondContact N-O 2.87Å; F63-G76 WeakPolarHBondContact O-CA 3.48Å; N73-G76 PolarHBondContact O-N 3.49Å; N73-G76 PolarHBondContact OD1-N 2.86Å; S74-G76 VanDerWaalsContact C-N 3.26Å
77S96.4Very high94.6Very high50 Ų5043.8 Ų43.835%0.3524%0.239SC..BIsolated β-bridgetrans-66.2140.2176.8-50.30000110I72 N73 N75 L113I72-S77 VanDerWaalsContact CA-O 3.31Å; I72-S77 WeakPolarHBondContact CA-O 3.31Å; N73-S77 PolarHBondContact N-O 3.23Å; N73-S77 VanDerWaalsContact N-O 3.12Å; N73-S77 WeakPolarHBondContact OD1-CB 3.5Å; N73-S77 PolarHBondContact OD1-N 2.97Å; N73-S77 PolarHBondContact OD1-OG 2.82Å; N75-S77 PolarHBondContact O-N 3.05Å; S77-L113 WeakPolarHBondContact O-CD1 3.43Å
78I96.3Very high94.5Very high10 Ų1045.6 Ų45.65%0.05125%0.253CS..BIsolated β-bridgetrans-108.5134.1-176.1-49.6171.6000108.6L46 V61 F63 I72 L80 L83 I100 L103L46-I78 HydrophobicContact CD2-CD1 4.22Å; V61-I78 HydrophobicContact CB-CD1 4.42Å; V61-I78 HydrophobicContact CG1-CD1 3.98Å; F63-I78 HydrophobicContact CD2-CD1 3.72Å; F63-I78 HydrophobicContact CD2-CG1 3.83Å; F63-I78 HydrophobicContact CE2-CD1 3.65Å; F63-I78 HydrophobicContact CE2-CG1 4.02Å; I72-I78 HydrophobicContact CG1-CG1 4.42Å; I72-I78 HydrophobicContact CG1-CG2 4.48Å; I78-L80 HydrophobicContact CG2-CB 3.97Å; I78-L83 HydrophobicContact CB-CD1 4.46Å; I78-I100 HydrophobicContact CD1-CD1 3.75Å; I78-I100 HydrophobicContact CD1-CG1 4.2Å; I78-L103 HydrophobicContact CG2-CD2 3.92Å
79C92.7Very high94.2Very high7 Ų747.6 Ų47.65%0.04727%0.269CS..  trans-92.3102.1162.2-155.80000108.9N71 D111 L113N71-C79 HydrophobicContact CB-CB 4.43Å; N71-C79 PolarHBondContact O-N 2.85Å; C79-D111 PolarHBondContact SG-OD2 2.85Å; C79-L113 HydrophobicContact CB-CD1 4.04Å; C79-L113 HydrophobicContact CB-CD2 3.77Å; C79-L113 HydrophobicContact CB-CG 3.61Å
80L92.1Very high93.9Very high19 Ų1950.9 Ų50.910%0.09930%0.295CS..  trans-141.5126.6175.2-172.465.2000107.1I78 I82 L83 I100 L103I78-L80 HydrophobicContact CG2-CB 3.97Å; L80-I82 VanDerWaalsContact C-N 3.33Å; L80-I82 HydrophobicContact CD1-CG1 4.45Å; L80-I82 HydrophobicContact CD2-CD1 3.87Å; L80-I82 HydrophobicContact CD2-CG1 3.56Å; L80-I82 HydrophobicContact CG-CD1 4.42Å; L80-I82 HydrophobicContact CG-CG1 3.61Å; L80-I82 PolarHBondContact O-N 3.22Å; L80-L83 HydrophobicContact CB-CD1 4.2Å; L80-L83 HydrophobicContact CB-CG 4.38Å; L80-L83 HydrophobicContact CD2-CD1 4.32Å; L80-L83 HydrophobicContact CD2-CG 4.35Å; L80-L83 PolarHBondContact O-N 3.02Å; L80-L83 VanDerWaalsContact O-N 3.08Å; L80-I100 HydrophobicContact CD2-CG1 3.93Å; L80-L103 HydrophobicContact CD1-CD2 4.39Å
81D90.7Very high93.7Very high69 Ų6952.3 Ų52.337%0.36930%0.303SS..G310 helixtrans-60.2-38.9-174.654.7-5.9000113.2L83 R84 S85 Q86D81-L83 PolarHBondContact O-N 3.18Å; D81-R84 CarbonylContact O-C 3.46Å; D81-R84 WeakPolarHBondContact O-CA 3.37Å; D81-R84 PolarHBondContact O-N 3.2Å; D81-S85 PolarHBondContact O-N 2.98Å; D81-Q86 HydrophobicContact CB-CB 4.36Å; D81-Q86 HydrophobicContact CB-CG 4.17Å; D81-Q86 PolarHBondContact O-N 3.3Å; D81-Q86 PolarHBondContact OD2-NE2 2.92Å
82I92.5Very high93.4Very high20 Ų2054.2 Ų54.210%0.10332%0.315CS..G310 helixtrans-65.9-18.9176.661.4153.3000112.9L80 R84 Q86 W87 L91 V96 S99L80-I82 VanDerWaalsContact C-N 3.33Å; L80-I82 HydrophobicContact CD1-CG1 4.45Å; L80-I82 HydrophobicContact CD2-CD1 3.87Å; L80-I82 HydrophobicContact CD2-CG1 3.56Å; L80-I82 HydrophobicContact CG-CD1 4.42Å; L80-I82 HydrophobicContact CG-CG1 3.61Å; L80-I82 PolarHBondContact O-N 3.22Å; I82-R84 VanDerWaalsContact C-N 3.28Å; I82-Q86 HydrophobicContact CG2-CB 4.34Å; I82-W87 VanDerWaalsContact O-CA 3.3Å; I82-W87 WeakPolarHBondContact O-CA 3.21Å; I82-W87 WeakPolarHBondContact O-CB 3.39Å; I82-W87 VanDerWaalsContact O-CE3 3.29Å; I82-L91 HydrophobicContact CB-CD1 3.83Å; I82-L91 HydrophobicContact CG2-CD1 4.1Å; I82-V96 HydrophobicContact CD1-CB 4.44Å; I82-V96 HydrophobicContact CD1-CG2 4.09Å; I82-S99 WeakPolarHBondContact CD1-OG 3.37Å
83L91.9Very high93.2Very high22 Ų2254.1 Ų54.112%0.11531%0.314CS..G310 helixtrans-88.63.7171.5-65.8176.4000112.6V61 I78 L80 D81 V96V61-L83 HydrophobicContact CB-CD1 4.11Å; V61-L83 HydrophobicContact CG2-CD1 4.41Å; V61-L83 HydrophobicContact CG2-CD2 4.01Å; I78-L83 HydrophobicContact CB-CD1 4.46Å; L80-L83 HydrophobicContact CB-CD1 4.2Å; L80-L83 HydrophobicContact CB-CG 4.38Å; L80-L83 HydrophobicContact CD2-CD1 4.32Å; L80-L83 HydrophobicContact CD2-CG 4.35Å; L80-L83 PolarHBondContact O-N 3.02Å; L80-L83 VanDerWaalsContact O-N 3.08Å; D81-L83 PolarHBondContact O-N 3.18Å; L83-V96 HydrophobicContact CD2-CG1 3.82Å; L83-V96 HydrophobicContact CD2-CG2 4.32Å
84R88.8Confident92.9Very high136 Ų13653 Ų5351%0.51331%0.31SS..THydrogen-bonded Turntrans-134.9-107.7-174.7-61.3-177-178.6-167.73.2110.9D81 I82D81-R84 CarbonylContact O-C 3.46Å; D81-R84 WeakPolarHBondContact O-CA 3.37Å; D81-R84 PolarHBondContact O-N 3.2Å; I82-R84 VanDerWaalsContact C-N 3.28Å
85S90.4Very high92.8Very high110 Ų11052.3 Ų52.377%0.76929%0.292SS*.THydrogen-bonded Turntrans-76.4-23.6-171.650.20000113.6D81D81-S85 PolarHBondContact O-N 2.98Å
86Q93.5Very high92.8Very high116 Ų11646.4 Ų46.454%0.54226%0.261SS..THydrogen-bonded Turntrans-100.511.8179.5-64.1-168.64400113D81 I82 S88D81-Q86 HydrophobicContact CB-CB 4.36Å; D81-Q86 HydrophobicContact CB-CG 4.17Å; D81-Q86 PolarHBondContact O-N 3.3Å; D81-Q86 PolarHBondContact OD2-NE2 2.92Å; I82-Q86 HydrophobicContact CG2-CB 4.34Å; Q86-S88 PolarHBondContact O-N 3.33Å
87W95.4Very high92.8Very high31 Ų3146.1 Ų46.112%0.11726%0.258CS..  trans-61.9134172.8178.5-102.6000110.3Y54 P55 P58 P59 I82 L91 V96Y54-W87 HydrophobicContact CD2-CZ2 4.16Å; Y54-W87 AromaticContact CE2-CH2 3.7Å; Y54-W87 HydrophobicContact CE2-CH2 3.7Å; Y54-W87 AromaticContact CE2-CZ2 3.55Å; Y54-W87 HydrophobicContact CE2-CZ2 3.55Å; P55-W87 HydrophobicContact CB-CZ2 4.45Å; P55-W87 PolarHBondContact O-NE1 3.3Å; P58-W87 HydrophobicContact CB-CB 3.99Å; P58-W87 HydrophobicContact CB-CD2 3.55Å; P58-W87 HydrophobicContact CB-CE3 3.82Å; P58-W87 HydrophobicContact CB-CG 3.6Å; P58-W87 HydrophobicContact CG-CB 4.19Å; P58-W87 HydrophobicContact CG-CG 4.08Å; P59-W87 HydrophobicContact CG-CH2 4.36Å; P59-W87 HydrophobicContact CG-CZ3 4.41Å; I82-W87 VanDerWaalsContact O-CA 3.3Å; I82-W87 WeakPolarHBondContact O-CA 3.21Å; I82-W87 WeakPolarHBondContact O-CB 3.39Å; I82-W87 VanDerWaalsContact O-CE3 3.29Å; W87-L91 HydrophobicContact CE3-CB 4.13Å; W87-L91 HydrophobicContact CE3-CD1 3.9Å; W87-L91 HydrophobicContact CH2-CB 4.08Å; W87-L91 HydrophobicContact CZ3-CB 3.74Å; W87-L91 HydrophobicContact CZ3-CD1 4.26Å; W87-V96 HydrophobicContact CZ3-CG2 3.89Å
88S94.9Very high92.5Very high50 Ų5048.3 Ų48.335%0.3527%0.265SS..  trans-133.8142173.4171.40000108.8Q86 A90 L91Q86-S88 PolarHBondContact O-N 3.33Å; S88-A90 PolarHBondContact O-N 2.94Å; S88-A90 PolarHBondContact OG-N 3.16Å; S88-L91 WeakPolarHBondContact O-CB 3.27Å; S88-L91 PolarHBondContact O-N 3.12Å
89P92.6Very high92.4Very high68 Ų6849.8 Ų49.844%0.44228%0.277SS..THydrogen-bonded Turntrans-57.6-12.5174.2-25.234.5000115P55 F56 L91P55-P89 HydrophobicContact CB-CB 4.23Å; P55-P89 HydrophobicContact CG-CB 4.12Å; P55-P89 WeakPolarHBondContact O-CA 3.38Å; F56-P89 HydrophobicContact CD1-CG 4.2Å; P89-L91 VanDerWaalsContact C-N 3.35Å
90A92.1Very high92.6Very high68 Ų6849.5 Ų49.556%0.56228%0.275SS*.THydrogen-bonded Turntrans-84.8-5.6173.900000114S88 K95S88-A90 PolarHBondContact O-N 2.94Å; S88-A90 PolarHBondContact OG-N 3.16Å; A90-K95 PolarHBondContact O-NZ 2.85Å
91L93.1Very high92.6Very high31 Ų3149.2 Ų49.216%0.16227%0.274CS..  trans-82.8139.9172-65.6176.9000110I82 W87 S88 P89 K95I82-L91 HydrophobicContact CB-CD1 3.83Å; I82-L91 HydrophobicContact CG2-CD1 4.1Å; W87-L91 HydrophobicContact CE3-CB 4.13Å; W87-L91 HydrophobicContact CE3-CD1 3.9Å; W87-L91 HydrophobicContact CH2-CB 4.08Å; W87-L91 HydrophobicContact CZ3-CB 3.74Å; W87-L91 HydrophobicContact CZ3-CD1 4.26Å; S88-L91 WeakPolarHBondContact O-CB 3.27Å; S88-L91 PolarHBondContact O-N 3.12Å; P89-L91 VanDerWaalsContact C-N 3.35Å; L91-K95 HydrophobicContact CD2-CB 4.48Å; L91-K95 HydrophobicContact CD2-CD 3.99Å
92T92.1Very high92.8Very high40 Ų4049.1 Ų49.125%0.24528%0.279CS..  trans-114163.2179.464.70000110.8E3 S94 K95 V96E3-T92 HydrophobicContact CG-CG2 4.29Å; E3-T92 WeakPolarHBondContact OE1-CA 3.29Å; E3-T92 VanDerWaalsContact OE1-CB 3.23Å; E3-T92 WeakPolarHBondContact OE1-CB 3.44Å; E3-T92 WeakPolarHBondContact OE1-CG2 3.44Å; T92-S94 PolarHBondContact O-N 2.92Å; T92-K95 PolarHBondContact O-N 3.16Å; T92-K95 PolarHBondContact OG1-N 3.32Å; T92-V96 WeakPolarHBondContact O-CG2 3.26Å; T92-V96 PolarHBondContact O-N 3.36Å
93I92.3Very high92.9Very high0 Ų049 Ų490%028%0.278CS..Hα-helixtrans-57.4-37.5174.4-66.9-58.8000112E3 L7 A17 W27 I48 F50 P59 K95 V96 L97E3-I93 WeakPolarHBondContact OE2-CB 3.35Å; E3-I93 VanDerWaalsContact OE2-CG1 3.28Å; E3-I93 WeakPolarHBondContact OE2-CG1 3.29Å; E3-I93 PolarHBondContact OE2-N 3.39Å; L7-I93 HydrophobicContact CD1-CB 4.32Å; L7-I93 HydrophobicContact CD1-CG2 4.16Å; A17-I93 HydrophobicContact CB-CG2 4.33Å; W27-I93 HydrophobicContact CZ3-CG1 4.41Å; W27-I93 HydrophobicContact CZ3-CG2 4.47Å; I48-I93 HydrophobicContact CD1-CG2 3.88Å; I48-I93 HydrophobicContact CG2-CD1 3.91Å; F50-I93 HydrophobicContact CE1-CD1 3.63Å; F50-I93 HydrophobicContact CE1-CG1 3.65Å; F50-I93 HydrophobicContact CZ-CD1 3.8Å; F50-I93 HydrophobicContact CZ-CG1 3.64Å; P59-I93 HydrophobicContact CB-CD1 4.22Å; P59-I93 HydrophobicContact CG-CD1 3.7Å; I93-K95 VanDerWaalsContact C-N 3.33Å; I93-K95 PolarHBondContact O-N 3.14Å; I93-V96 WeakPolarHBondContact O-CB 3.2Å; I93-V96 PolarHBondContact O-N 2.87Å; I93-L97 HydrophobicContact CG2-CD1 3.85Å; I93-L97 HydrophobicContact CG2-CG 4.15Å; I93-L97 WeakPolarHBondContact O-CG 3.47Å; I93-L97 PolarHBondContact O-N 3.37Å
94S90.2Very high93Very high22 Ų2248 Ų4815%0.15427%0.273CS..Hα-helixtrans-57.8-45.1174.7-47.60000111.9L7 T92 L97 L98L7-S94 WeakPolarHBondContact CD2-OG 3.38Å; L7-S94 WeakPolarHBondContact CG-OG 3.34Å; T92-S94 PolarHBondContact O-N 2.92Å; S94-L97 PolarHBondContact O-N 3.03Å; S94-L98 WeakPolarHBondContact O-CB 3.14Å; S94-L98 VanDerWaalsContact O-CG 3.27Å; S94-L98 WeakPolarHBondContact O-CG 3.34Å; S94-L98 PolarHBondContact O-N 3.42Å
95K91.4Very high93.2Very high99 Ų9944.2 Ų44.243%0.4327%0.267SS..Hα-helixtrans-65-40.7176.8-69.2177.1-175.4172.60111.6A90 L91 T92 I93 L98 S99A90-K95 PolarHBondContact O-NZ 2.85Å; L91-K95 HydrophobicContact CD2-CB 4.48Å; L91-K95 HydrophobicContact CD2-CD 3.99Å; T92-K95 PolarHBondContact O-N 3.16Å; T92-K95 PolarHBondContact OG1-N 3.32Å; I93-K95 VanDerWaalsContact C-N 3.33Å; I93-K95 PolarHBondContact O-N 3.14Å; K95-L98 PolarHBondContact O-N 3.04Å; K95-S99 PolarHBondContact O-N 3.46Å; K95-S99 PolarHBondContact O-OG 3.38Å
96V94.4Very high93.4Very high1 Ų144.2 Ų44.21%0.00626%0.259CS..Hα-helixtrans-59.5-49175.8171.50000111V61 I82 L83 W87 T92 I93 L98 S99 I100V61-V96 HydrophobicContact CG2-CG1 4.18Å; I82-V96 HydrophobicContact CD1-CB 4.44Å; I82-V96 HydrophobicContact CD1-CG2 4.09Å; L83-V96 HydrophobicContact CD2-CG1 3.82Å; L83-V96 HydrophobicContact CD2-CG2 4.32Å; W87-V96 HydrophobicContact CZ3-CG2 3.89Å; T92-V96 WeakPolarHBondContact O-CG2 3.26Å; T92-V96 PolarHBondContact O-N 3.36Å; I93-V96 WeakPolarHBondContact O-CB 3.2Å; I93-V96 PolarHBondContact O-N 2.87Å; V96-L98 VanDerWaalsContact C-N 3.35Å; V96-L98 PolarHBondContact O-N 2.98Å; V96-S99 PolarHBondContact O-N 2.91Å; V96-I100 HydrophobicContact CG1-CD1 3.96Å; V96-I100 WeakPolarHBondContact O-CG1 3.44Å; V96-I100 PolarHBondContact O-N 3.48Å
97L94.1Very high93.5Very high0 Ų039.2 Ų39.20%024%0.236CC..Hα-helixtrans-64.4-39.7179.6-66.5172.8000111.8C15 A17 A29 I31 I48 I93 S94 I100 C101C15-L97 HydrophobicContact CB-CB 4.14Å; C15-L97 HydrophobicContact CB-CD1 4.15Å; A17-L97 HydrophobicContact CB-CD1 3.89Å; A29-L97 HydrophobicContact CB-CD1 4.21Å; A29-L97 HydrophobicContact CB-CD2 3.8Å; I31-L97 HydrophobicContact CD1-CD2 4.17Å; I31-L97 HydrophobicContact CG1-CD2 4.43Å; I48-L97 HydrophobicContact CD1-CD2 4.49Å; I93-L97 HydrophobicContact CG2-CD1 3.85Å; I93-L97 HydrophobicContact CG2-CG 4.15Å; I93-L97 WeakPolarHBondContact O-CG 3.47Å; I93-L97 PolarHBondContact O-N 3.37Å; S94-L97 PolarHBondContact O-N 3.03Å; L97-I100 PolarHBondContact O-N 3.31Å; L97-C101 PolarHBondContact O-N 2.97Å; L97-C101 PolarHBondContact O-SG 3.21Å; L97-C101 VanDerWaalsContact O-SG 3.42Å
98L91.9Very high93.4Very high95 Ų9541 Ų4150%0.49725%0.248SC..Hα-helixtrans-61.2-43.7173.6-75.2170.6000112P12 S94 K95 V96 I100 C101 S102P12-L98 HydrophobicContact CB-CD2 3.94Å; P12-L98 HydrophobicContact CB-CG 4.32Å; S94-L98 WeakPolarHBondContact O-CB 3.14Å; S94-L98 VanDerWaalsContact O-CG 3.27Å; S94-L98 WeakPolarHBondContact O-CG 3.34Å; S94-L98 PolarHBondContact O-N 3.42Å; K95-L98 PolarHBondContact O-N 3.04Å; V96-L98 VanDerWaalsContact C-N 3.35Å; V96-L98 PolarHBondContact O-N 2.98Å; L98-I100 VanDerWaalsContact C-N 3.32Å; L98-I100 PolarHBondContact O-N 3.26Å; L98-C101 PolarHBondContact O-N 3.24Å; L98-S102 PolarHBondContact O-N 2.91Å
99S94.3Very high93.3Very high42 Ų4239.8 Ų39.829%0.29424%0.239SC..Hα-helixtrans-64.1-36175.2-650000112.4I82 K95 V96 S102 L103I82-S99 WeakPolarHBondContact CD1-OG 3.37Å; K95-S99 PolarHBondContact O-N 3.46Å; K95-S99 PolarHBondContact O-OG 3.38Å; V96-S99 PolarHBondContact O-N 2.91Å; S99-S102 PolarHBondContact O-N 3.49Å; S99-L103 WeakPolarHBondContact O-CB 3.34Å; S99-L103 PolarHBondContact O-N 2.87Å
100I95.4Very high93.3Very high1 Ų142.7 Ų42.71%0.00525%0.25CS..Hα-helixtrans-66.1-43.5173.6-65.5165.9000110.5I31 L46 V61 F63 I78 L80 V96 L97 L98 S102 L103 L104I31-I100 HydrophobicContact CD1-CB 4.03Å; I31-I100 HydrophobicContact CD1-CG2 3.56Å; L46-I100 HydrophobicContact CD2-CD1 4.04Å; L46-I100 HydrophobicContact CD2-CG2 4.42Å; V61-I100 HydrophobicContact CG1-CD1 3.9Å; F63-I100 HydrophobicContact CE2-CG2 3.85Å; F63-I100 HydrophobicContact CZ-CG2 3.82Å; I78-I100 HydrophobicContact CD1-CD1 3.75Å; I78-I100 HydrophobicContact CD1-CG1 4.2Å; L80-I100 HydrophobicContact CD2-CG1 3.93Å; V96-I100 HydrophobicContact CG1-CD1 3.96Å; V96-I100 WeakPolarHBondContact O-CG1 3.44Å; V96-I100 PolarHBondContact O-N 3.48Å; L97-I100 PolarHBondContact O-N 3.31Å; L98-I100 VanDerWaalsContact C-N 3.32Å; L98-I100 PolarHBondContact O-N 3.26Å; I100-S102 VanDerWaalsContact C-N 3.33Å; I100-S102 PolarHBondContact O-N 2.85Å; I100-L103 WeakPolarHBondContact O-CB 3.21Å; I100-L103 PolarHBondContact O-N 2.81Å; I100-L103 VanDerWaalsContact O-N 3.12Å; I100-L104 WeakPolarHBondContact O-CG 3.17Å; I100-L104 PolarHBondContact O-N 3.12Å
101C93.4Very high93.3Very high12 Ų1243.6 Ų43.68%0.08125%0.246CC..Hα-helixtrans-59.7-43.3174.3-70.80000112.1C15 I31 L97 L98 L103 L104 C105C15-C101 PolarHBondContact SG-SG 3.22Å; I31-C101 WeakPolarHBondContact CG2-SG 3.37Å; L97-C101 PolarHBondContact O-N 2.97Å; L97-C101 PolarHBondContact O-SG 3.21Å; L97-C101 VanDerWaalsContact O-SG 3.42Å; L98-C101 PolarHBondContact O-N 3.24Å; C101-L103 VanDerWaalsContact C-N 3.28Å; C101-L103 PolarHBondContact O-N 3.44Å; C101-L104 WeakPolarHBondContact O-CB 3.43Å; C101-L104 PolarHBondContact O-N 3.42Å; C101-L104 VanDerWaalsContact O-N 3.17Å; C101-C105 PolarHBondContact O-N 3.46Å
102S93.3Very high93.3Very high68 Ų6843.8 Ų43.848%0.47625%0.249SC..Hα-helixtrans-60.2-39.6174.4-169.80000111.6L98 S99 I100 L104 C105 D106L98-S102 PolarHBondContact O-N 2.91Å; S99-S102 PolarHBondContact O-N 3.49Å; I100-S102 VanDerWaalsContact C-N 3.33Å; I100-S102 PolarHBondContact O-N 2.85Å; S102-L104 VanDerWaalsContact C-N 3.31Å; S102-L104 PolarHBondContact O-N 2.94Å; S102-C105 PolarHBondContact O-N 3.43Å; S102-D106 PolarHBondContact O-N 2.86Å
103L95.1Very high93.5Very high16 Ų1644.4 Ų44.48%0.08425%0.25CS..Hα-helixtrans-64.8-35176.9-174.267000112.2H69 N71 I78 L80 S99 I100 C101 C105 D106 P107 N108H69-L103 PolarHBondContact NE2-O 2.82Å; N71-L103 HydrophobicContact CB-CD1 4.31Å; N71-L103 HydrophobicContact CB-CD2 3.98Å; N71-L103 HydrophobicContact CB-CG 4.45Å; I78-L103 HydrophobicContact CG2-CD2 3.92Å; L80-L103 HydrophobicContact CD1-CD2 4.39Å; S99-L103 WeakPolarHBondContact O-CB 3.34Å; S99-L103 PolarHBondContact O-N 2.87Å; I100-L103 WeakPolarHBondContact O-CB 3.21Å; I100-L103 PolarHBondContact O-N 2.81Å; I100-L103 VanDerWaalsContact O-N 3.12Å; C101-L103 VanDerWaalsContact C-N 3.28Å; C101-L103 PolarHBondContact O-N 3.44Å; L103-C105 VanDerWaalsContact C-N 3.34Å; L103-D106 CarbonylContact O-C 3.53Å; L103-D106 VanDerWaalsContact O-C 3.23Å; L103-D106 PolarHBondContact O-N 2.96Å; L103-P107 WeakPolarHBondContact O-CA 3.11Å; L103-P107 VanDerWaalsContact O-N 3.14Å; L103-N108 HydrophobicContact CD1-CB 4.45Å
104L95.4Very high93.7Very high2 Ų246.1 Ų46.11%0.0126%0.261CS..Hα-helixtrans-66.9-34.4174.5-65-177.1000112.4I31 P34 Y39 F63 I67 I72 I100 C101 S102I31-L104 HydrophobicContact CG2-CD1 4Å; P34-L104 HydrophobicContact CG-CB 4.16Å; Y39-L104 HydrophobicContact CD2-CB 3.95Å; Y39-L104 HydrophobicContact CD2-CD2 4.36Å; Y39-L104 HydrophobicContact CE2-CB 4.21Å; Y39-L104 HydrophobicContact CE2-CD2 4.23Å; Y39-L104 VanDerWaalsContact CE2-O 3.26Å; Y39-L104 WeakPolarHBondContact CE2-O 3.48Å; F63-L104 HydrophobicContact CZ-CD2 4.3Å; I67-L104 HydrophobicContact CD1-CD2 3.54Å; I72-L104 HydrophobicContact CD1-CD2 4.02Å; I100-L104 WeakPolarHBondContact O-CG 3.17Å; I100-L104 PolarHBondContact O-N 3.12Å; C101-L104 WeakPolarHBondContact O-CB 3.43Å; C101-L104 PolarHBondContact O-N 3.42Å; C101-L104 VanDerWaalsContact O-N 3.17Å; S102-L104 VanDerWaalsContact C-N 3.31Å; S102-L104 PolarHBondContact O-N 2.94Å
105C92.9Very high94Very high56 Ų5649.5 Ų49.538%0.37828%0.282SS..Hα-helixtrans-72.3-46.9173.2-64.50000111.5P34 C101 S102 L103 P107P34-C105 WeakPolarHBondContact CB-SG 3.43Å; C101-C105 PolarHBondContact O-N 3.46Å; S102-C105 PolarHBondContact O-N 3.43Å; L103-C105 VanDerWaalsContact C-N 3.34Å; C105-P107 WeakPolarHBondContact O-CD 3.4Å
106D93.6Very high94.3Very high111 Ų11149.5 Ų49.559%0.59428%0.284SS*.SBendtrans-124.680.6-172.8-62.1-63000110.8S102 L103S102-D106 PolarHBondContact O-N 2.86Å; L103-D106 CarbonylContact O-C 3.53Å; L103-D106 VanDerWaalsContact O-C 3.23Å; L103-D106 PolarHBondContact O-N 2.96Å
107P94.9Very high94.4Very high10 Ų1050.1 Ų50.17%0.06529%0.287CS..  trans-59.4147176.2-20.527.5000111.8P70 L103 C105 P109 Y121 Y128P70-P107 HydrophobicContact CG-CB 3.44Å; P70-P107 VanDerWaalsContact CG-CB 3.44Å; P70-P107 HydrophobicContact CG-CG 4.37Å; L103-P107 WeakPolarHBondContact O-CA 3.11Å; L103-P107 VanDerWaalsContact O-N 3.14Å; C105-P107 WeakPolarHBondContact O-CD 3.4Å; P107-P109 WeakPolarHBondContact O-CD 3.38Å; P107-Y121 HydrophobicContact CB-CE2 4.28Å; P107-Y121 HydrophobicContact CG-CD2 4.44Å; P107-Y121 HydrophobicContact CG-CE2 3.81Å; P107-Y128 WeakPolarHBondContact CG-OH 3.27Å
108N94Very high94.6Very high69 Ų6950.3 Ų50.337%0.36929%0.288SS..  trans-98.196.9175.9-179.1-4.7000110.7N71 L103 D110 D111N71-N108 PolarHBondContact ND2-O 3.44Å; N71-N108 PolarHBondContact OD1-N 3.41Å; N71-N108 PolarHBondContact OD1-O 3.39Å; L103-N108 HydrophobicContact CD1-CB 4.45Å; N108-D110 VanDerWaalsContact C-N 3.26Å; N108-D110 PolarHBondContact O-N 3.03Å; N108-D110 PolarHBondContact OD1-N 2.99Å; N108-D111 PolarHBondContact OD1-N 3.42Å
109P93.2Very high94.9Very high24 Ų2451.6 Ų51.616%0.15629%0.287CS..THydrogen-bonded Turntrans-80.4-1.6-177.137.3-41.4000114.2P107 A118 Y121 K122P107-P109 WeakPolarHBondContact O-CD 3.38Å; P109-A118 HydrophobicContact CB-CB 4.17Å; P109-Y121 HydrophobicContact CB-CD1 3.84Å; P109-Y121 HydrophobicContact CB-CE1 4.28Å; P109-Y121 HydrophobicContact CG-CD1 4.03Å; P109-Y121 HydrophobicContact CG-CE1 4Å; P109-K122 HydrophobicContact CB-CD 3.89Å; P109-K122 VanDerWaalsContact CB-CE 3.48Å; P109-K122 HydrophobicContact CB-CG 3.89Å; P109-K122 HydrophobicContact CG-CD 4.33Å; P109-K122 HydrophobicContact CG-CG 4.18Å; P109-K122 PolarHBondContact O-NZ 3.41Å
110D92.1Very high95Very high129 Ų12950.1 Ų50.169%0.6928%0.275SS*.THydrogen-bonded Turntrans-91.5-20.9178.1-63.1-36.3000112.5N108 P112 K122N108-D110 VanDerWaalsContact C-N 3.26Å; N108-D110 PolarHBondContact O-N 3.03Å; N108-D110 PolarHBondContact OD1-N 2.99Å; D110-P112 VanDerWaalsContact C-CD 3.42Å; D110-K122 IonicContact OD1-NZ 2.72Å; D110-K122 PolarHBondContact OD1-NZ 2.88Å
111D91.6Very high95.1Very high87 Ų8751.1 Ų51.147%0.46528%0.279SS..SBendtrans-125.763.8170.3-173.330.7000112.5N71 C79 N108N71-D111 PolarHBondContact ND2-O 2.89Å; C79-D111 PolarHBondContact SG-OD2 2.85Å; N108-D111 PolarHBondContact OD1-N 3.42Å
112P94.1Very high95.3Very high36 Ų3656 Ų5623%0.23430%0.299CS..  trans-84.4143.4-175.635.4-36000112.8P70 D110 A118P70-P112 HydrophobicContact CB-CB 4.36Å; P70-P112 CarbonylContact O-C 3.21Å; D110-P112 VanDerWaalsContact C-CD 3.42Å; P112-A118 HydrophobicContact CB-CB 3.49Å; P112-A118 VanDerWaalsContact CB-CB 3.49Å; P112-A118 HydrophobicContact CG-CB 3.8Å
113L94.8Very high95.5Very high52 Ų5257.4 Ų57.427%0.27231%0.305SS..SBendtrans-79.6-25.3163.2-66.1-174.9000112.3P70 N71 N73 S77 C79 P115P70-L113 PolarHBondContact O-N 3.4Å; N71-L113 WeakPolarHBondContact O-CD1 3.46Å; N73-L113 HydrophobicContact CB-CB 4.26Å; N73-L113 HydrophobicContact CB-CD1 4.37Å; S77-L113 WeakPolarHBondContact O-CD1 3.43Å; C79-L113 HydrophobicContact CB-CD1 4.04Å; C79-L113 HydrophobicContact CB-CD2 3.77Å; C79-L113 HydrophobicContact CB-CG 3.61Å; L113-P115 WeakPolarHBondContact O-CD 3.45Å
114V96.9Very high95.6Very high37 Ų3759.9 Ų59.922%0.22432%0.318CS..SBendtrans-122.887.2-179.9-1650000108.4P70 I72 N73 E116 I117 A118P70-V114 PolarHBondContact O-N 3.18Å; I72-V114 WeakPolarHBondContact O-CG2 3.45Å; N73-V114 HydrophobicContact CB-CG2 4.22Å; V114-E116 PolarHBondContact O-N 2.76Å; V114-E116 VanDerWaalsContact O-N 3.14Å; V114-I117 HydrophobicContact CB-CB 4.23Å; V114-I117 HydrophobicContact CB-CD1 3.94Å; V114-I117 HydrophobicContact CB-CG1 4.06Å; V114-I117 HydrophobicContact CG1-CB 4.19Å; V114-I117 HydrophobicContact CG1-CD1 3.68Å; V114-I117 HydrophobicContact CG1-CG1 3.59Å; V114-I117 HydrophobicContact CG2-CD1 4.33Å; V114-I117 PolarHBondContact O-N 3.34Å; V114-A118 PolarHBondContact O-N 2.86Å; V114-A118 VanDerWaalsContact O-N 3.16Å
115P96.8Very high95.7Very high92 Ų9265.3 Ų65.360%0.59734%0.339SS*.Hα-helixtrans-55.6-34-174.8-28.335.5000113.7L113 A118 R119L113-P115 WeakPolarHBondContact O-CD 3.45Å; P115-A118 PolarHBondContact O-N 3.06Å; P115-R119 WeakPolarHBondContact O-CB 3.49Å; P115-R119 PolarHBondContact O-N 3.4Å
116E97Very high95.9Very high99 Ų9968.9 Ų68.946%0.46335%0.354SS..Hα-helixtrans-66.7-40.7179179.857.5-169.800112.4V114 A118 R119 I120V114-E116 PolarHBondContact O-N 2.76Å; V114-E116 VanDerWaalsContact O-N 3.14Å; E116-A118 VanDerWaalsContact C-N 3.33Å; E116-R119 PolarHBondContact O-N 3.5Å; E116-R119 IonicContact OE1-CZ 2.77Å; E116-R119 IonicContact OE1-NE 3.46Å; E116-R119 IonicContact OE1-NH2 3.6Å; E116-R119 PolarHBondContact OE1-NH2 3.43Å; E116-R119 IonicContact OE2-CZ 3.71Å; E116-R119 IonicContact OE2-NE 3.6Å; E116-R119 PolarHBondContact OE2-NE 2.84Å; E116-R119 IonicContact OE2-NH2 3.86Å; E116-R119 PolarHBondContact OE2-NH2 2.97Å; E116-I120 HydrophobicContact CG-CD1 4.33Å; E116-I120 WeakPolarHBondContact O-CG1 3.5Å; E116-I120 PolarHBondContact O-N 2.87Å
117I97.8Very high96.1Very high15 Ų1567.6 Ų67.68%0.07734%0.343CS..Hα-helixtrans-66.6-40.6175.9-60.4-180000109.7Y68 P70 V114 R119 I120 Y121 Y128Y68-I117 HydrophobicContact CD1-CD1 4.43Å; Y68-I117 HydrophobicContact CD1-CG2 4.06Å; Y68-I117 HydrophobicContact CD2-CD1 3.71Å; Y68-I117 HydrophobicContact CD2-CG1 4.26Å; Y68-I117 HydrophobicContact CE1-CB 4.45Å; Y68-I117 HydrophobicContact CE1-CD1 4.39Å; Y68-I117 HydrophobicContact CE1-CG1 4.18Å; Y68-I117 HydrophobicContact CE1-CG2 3.65Å; Y68-I117 HydrophobicContact CE2-CD1 3.64Å; Y68-I117 HydrophobicContact CE2-CG1 3.67Å; Y68-I117 HydrophobicContact CG-CD1 4.13Å; P70-I117 HydrophobicContact CB-CB 4.34Å; P70-I117 HydrophobicContact CB-CG2 4.06Å; P70-I117 HydrophobicContact CG-CG2 4.49Å; V114-I117 HydrophobicContact CB-CB 4.23Å; V114-I117 HydrophobicContact CB-CD1 3.94Å; V114-I117 HydrophobicContact CB-CG1 4.06Å; V114-I117 HydrophobicContact CG1-CB 4.19Å; V114-I117 HydrophobicContact CG1-CD1 3.68Å; V114-I117 HydrophobicContact CG1-CG1 3.59Å; V114-I117 HydrophobicContact CG2-CD1 4.33Å; V114-I117 PolarHBondContact O-N 3.34Å; I117-R119 VanDerWaalsContact C-N 3.34Å; I117-R119 PolarHBondContact O-N 2.91Å; I117-I120 PolarHBondContact O-N 3.2Å; I117-Y121 WeakPolarHBondContact O-CB 3.36Å; I117-Y121 PolarHBondContact O-N 3.25Å; I117-Y128 HydrophobicContact CG2-CD2 4.08Å; I117-Y128 HydrophobicContact CG2-CE2 3.78Å
118A97.4Very high96.3Very high3 Ų367.2 Ų67.23%0.02534%0.34CS..Hα-helixtrans-64.4-38.2176.900000112.7P70 P109 P112 V114 P115 E116 Y121 K122P70-A118 HydrophobicContact CB-CB 3.8Å; P109-A118 HydrophobicContact CB-CB 4.17Å; P112-A118 HydrophobicContact CB-CB 3.49Å; P112-A118 VanDerWaalsContact CB-CB 3.49Å; P112-A118 HydrophobicContact CG-CB 3.8Å; V114-A118 PolarHBondContact O-N 2.86Å; V114-A118 VanDerWaalsContact O-N 3.16Å; P115-A118 PolarHBondContact O-N 3.06Å; E116-A118 VanDerWaalsContact C-N 3.33Å; A118-Y121 WeakPolarHBondContact O-CB 3.44Å; A118-Y121 PolarHBondContact O-N 2.82Å; A118-K122 WeakPolarHBondContact O-CB 3.45Å; A118-K122 WeakPolarHBondContact O-CG 3.44Å; A118-K122 PolarHBondContact O-N 3.11Å
119R97.8Very high96.4Very high122 Ų12265.3 Ų65.346%0.4633%0.33SS..Hα-helixtrans-60.4-50.1173.4-170.4-170.967.575.2-0.6110.3P115 E116 I117 Y121 K122 T123P115-R119 WeakPolarHBondContact O-CB 3.49Å; P115-R119 PolarHBondContact O-N 3.4Å; E116-R119 PolarHBondContact O-N 3.5Å; E116-R119 IonicContact OE1-CZ 2.77Å; E116-R119 IonicContact OE1-NE 3.46Å; E116-R119 IonicContact OE1-NH2 3.6Å; E116-R119 PolarHBondContact OE1-NH2 3.43Å; E116-R119 IonicContact OE2-CZ 3.71Å; E116-R119 IonicContact OE2-NE 3.6Å; E116-R119 PolarHBondContact OE2-NE 2.84Å; E116-R119 IonicContact OE2-NH2 3.86Å; E116-R119 PolarHBondContact OE2-NH2 2.97Å; I117-R119 VanDerWaalsContact C-N 3.34Å; I117-R119 PolarHBondContact O-N 2.91Å; R119-Y121 VanDerWaalsContact C-N 3.34Å; R119-Y121 PolarHBondContact O-N 3.07Å; R119-K122 PolarHBondContact O-N 3.42Å; R119-T123 HydrophobicContact CG-CG2 4.43Å; R119-T123 WeakPolarHBondContact O-CG2 3.47Å; R119-T123 PolarHBondContact O-N 2.87Å; R119-T123 PolarHBondContact O-OG1 2.69Å
120I97.8Very high96.7Very high11 Ų1170.1 Ų70.16%0.05635%0.345CS..Hα-helixtrans-60.2-44.6177-64.9166.8000110.5Y68 E116 I117 K122 T123 D124 K127Y68-I120 WeakPolarHBondContact OH-CD1 3.49Å; E116-I120 HydrophobicContact CG-CD1 4.33Å; E116-I120 WeakPolarHBondContact O-CG1 3.5Å; E116-I120 PolarHBondContact O-N 2.87Å; I117-I120 PolarHBondContact O-N 3.2Å; I120-K122 VanDerWaalsContact C-N 3.27Å; I120-K122 PolarHBondContact O-N 2.87Å; I120-T123 PolarHBondContact O-N 2.91Å; I120-D124 CarbonylContact O-C 3.5Å; I120-D124 WeakPolarHBondContact O-CA 3.49Å; I120-D124 PolarHBondContact O-N 3.39Å; I120-D124 VanDerWaalsContact O-O 3.05Å; I120-K127 HydrophobicContact CG2-CB 4.39Å; I120-K127 HydrophobicContact CG2-CD 4.32Å; I120-K127 HydrophobicContact CG2-CG 4.25Å
121Y97.4Very high97Very high23 Ų2365.2 Ų65.29%0.0932%0.319CS..Hα-helixtrans-57-38.7176.5178.8-99.9000113.2P107 P109 I117 A118 R119 R125 Y128P107-Y121 HydrophobicContact CB-CE2 4.28Å; P107-Y121 HydrophobicContact CG-CD2 4.44Å; P107-Y121 HydrophobicContact CG-CE2 3.81Å; P109-Y121 HydrophobicContact CB-CD1 3.84Å; P109-Y121 HydrophobicContact CB-CE1 4.28Å; P109-Y121 HydrophobicContact CG-CD1 4.03Å; P109-Y121 HydrophobicContact CG-CE1 4Å; I117-Y121 WeakPolarHBondContact O-CB 3.36Å; I117-Y121 PolarHBondContact O-N 3.25Å; A118-Y121 WeakPolarHBondContact O-CB 3.44Å; A118-Y121 PolarHBondContact O-N 2.82Å; R119-Y121 VanDerWaalsContact C-N 3.34Å; R119-Y121 PolarHBondContact O-N 3.07Å; Y121-R125 VanDerWaalsContact CE2-NH1 3.31Å; Y121-R125 VanDerWaalsContact OH-CZ 3.28Å; Y121-R125 PolarHBondContact OH-NH1 3.06Å; Y121-R125 PolarHBondContact OH-NH2 3.39Å; Y121-Y128 AromaticContact CD2-CD1 3.62Å; Y121-Y128 HydrophobicContact CD2-CD1 3.62Å; Y121-Y128 HydrophobicContact CD2-CD2 4.02Å; Y121-Y128 AromaticContact CD2-CE1 3.56Å; Y121-Y128 HydrophobicContact CD2-CE1 3.56Å; Y121-Y128 AromaticContact CD2-CE2 3.98Å; Y121-Y128 HydrophobicContact CD2-CE2 3.98Å; Y121-Y128 AromaticContact CD2-CG 3.83Å; Y121-Y128 HydrophobicContact CD2-CG 3.83Å; Y121-Y128 AromaticContact CD2-CZ 3.73Å; Y121-Y128 HydrophobicContact CE2-CD1 4.2Å; Y121-Y128 AromaticContact CE2-CE1 3.89Å; Y121-Y128 HydrophobicContact CE2-CE1 3.89Å
122K96.6Very high97.3Very high115 Ų11561.1 Ų61.150%0.530%0.296SS..Hα-helixtrans-76.7-38.7178.1-78.9171.5157.3161.60113.1P109 D110 A118 R119 I120P109-K122 HydrophobicContact CB-CD 3.89Å; P109-K122 VanDerWaalsContact CB-CE 3.48Å; P109-K122 HydrophobicContact CB-CG 3.89Å; P109-K122 HydrophobicContact CG-CD 4.33Å; P109-K122 HydrophobicContact CG-CG 4.18Å; P109-K122 PolarHBondContact O-NZ 3.41Å; D110-K122 IonicContact OD1-NZ 2.72Å; D110-K122 PolarHBondContact OD1-NZ 2.88Å; A118-K122 WeakPolarHBondContact O-CB 3.45Å; A118-K122 WeakPolarHBondContact O-CG 3.44Å; A118-K122 PolarHBondContact O-N 3.11Å; R119-K122 PolarHBondContact O-N 3.42Å; I120-K122 VanDerWaalsContact C-N 3.27Å; I120-K122 PolarHBondContact O-N 2.87Å
123T97.7Very high97.5Very high97 Ų9765.5 Ų65.560%0.59531%0.308SS*.Hα-helixtrans-97.4-26.3-171.661.70000114.5R119 I120R119-T123 HydrophobicContact CG-CG2 4.43Å; R119-T123 WeakPolarHBondContact O-CG2 3.47Å; R119-T123 PolarHBondContact O-N 2.87Å; R119-T123 PolarHBondContact O-OG1 2.69Å; I120-T123 PolarHBondContact O-N 2.91Å
124D97.6Very high97.7Very high67 Ų6767.3 Ų67.336%0.35832%0.315SS..  trans-151.679.6-172.1-172.5-14.9000110.2I120 D126 K127 Y128I120-D124 CarbonylContact O-C 3.5Å; I120-D124 WeakPolarHBondContact O-CA 3.49Å; I120-D124 PolarHBondContact O-N 3.39Å; I120-D124 VanDerWaalsContact O-O 3.05Å; D124-D126 VanDerWaalsContact C-N 3.27Å; D124-D126 PolarHBondContact O-N 3.28Å; D124-K127 HydrophobicContact CB-CB 4.09Å; D124-K127 PolarHBondContact O-N 3.18Å; D124-K127 WeakPolarHBondContact OD1-CB 3.37Å; D124-K127 PolarHBondContact OD1-N 3.01Å; D124-K127 WeakPolarHBondContact OD2-CB 3.28Å; D124-K127 WeakPolarHBondContact OD2-CD 3.23Å; D124-Y128 PolarHBondContact O-N 2.98Å
125R96.6Very high97.7Very high117 Ų11769.5 Ų69.544%0.44232%0.32SS..Hα-helixtrans-63.5-33.1-176.8-177.962.373.5105.99.4112.3Y121 Y128 N129Y121-R125 VanDerWaalsContact CE2-NH1 3.31Å; Y121-R125 VanDerWaalsContact OH-CZ 3.28Å; Y121-R125 PolarHBondContact OH-NH1 3.06Å; Y121-R125 PolarHBondContact OH-NH2 3.39Å; R125-Y128 WeakPolarHBondContact O-CB 3.41Å; R125-Y128 PolarHBondContact O-N 3.15Å; R125-N129 WeakPolarHBondContact O-CB 3.15Å; R125-N129 VanDerWaalsContact O-CG 3.24Å; R125-N129 PolarHBondContact O-N 3.25Å; R125-N129 PolarHBondContact O-ND2 2.94Å
126D97.9Very high97.8Very high130 Ų13065.3 Ų65.370%0.69529%0.293SS*.Hα-helixtrans-69.1-44179.7-70-35.5000111.4D124 N129 R130D124-D126 VanDerWaalsContact C-N 3.27Å; D124-D126 PolarHBondContact O-N 3.28Å; D126-N129 PolarHBondContact O-N 3.23Å; D126-R130 WeakPolarHBondContact O-CB 3.32Å; D126-R130 PolarHBondContact O-N 2.85Å
127K98.1Very high97.8Very high84 Ų8466.7 Ų66.737%0.36530%0.299SS..Hα-helixtrans-62.8-42.4173-178.2177.2-179.6179.80111.8I120 D124 R130 I131I120-K127 HydrophobicContact CG2-CB 4.39Å; I120-K127 HydrophobicContact CG2-CD 4.32Å; I120-K127 HydrophobicContact CG2-CG 4.25Å; D124-K127 HydrophobicContact CB-CB 4.09Å; D124-K127 PolarHBondContact O-N 3.18Å; D124-K127 WeakPolarHBondContact OD1-CB 3.37Å; D124-K127 PolarHBondContact OD1-N 3.01Å; D124-K127 WeakPolarHBondContact OD2-CB 3.28Å; D124-K127 WeakPolarHBondContact OD2-CD 3.23Å; K127-R130 PolarHBondContact O-N 2.9Å; K127-I131 HydrophobicContact CG-CD1 3.76Å; K127-I131 HydrophobicContact CG-CG1 4.43Å; K127-I131 VanDerWaalsContact O-CG1 3.32Å; K127-I131 WeakPolarHBondContact O-CG1 3.38Å; K127-I131 PolarHBondContact O-N 2.82Å
128Y98.3Very high97.8Very high3 Ų372.9 Ų72.91%0.01233%0.325CS..Hα-helixtrans-55-54.9173.5171.5-96.6000110.8P38 Y39 Y68 P107 I117 Y121 D124 R125 R130 I131 S132P38-Y128 HydrophobicContact CG-CE1 4.2Å; Y39-Y128 PolarHBondContact OH-OH 2.64Å; Y68-Y128 HydrophobicContact CD1-CD2 4.29Å; Y68-Y128 HydrophobicContact CD1-CE2 4.23Å; Y68-Y128 AromaticContact CE1-CD2 3.92Å; Y68-Y128 HydrophobicContact CE1-CD2 3.92Å; Y68-Y128 HydrophobicContact CE1-CE2 4.24Å; P107-Y128 WeakPolarHBondContact CG-OH 3.27Å; I117-Y128 HydrophobicContact CG2-CD2 4.08Å; I117-Y128 HydrophobicContact CG2-CE2 3.78Å; Y121-Y128 AromaticContact CD2-CD1 3.62Å; Y121-Y128 HydrophobicContact CD2-CD1 3.62Å; Y121-Y128 HydrophobicContact CD2-CD2 4.02Å; Y121-Y128 AromaticContact CD2-CE1 3.56Å; Y121-Y128 HydrophobicContact CD2-CE1 3.56Å; Y121-Y128 AromaticContact CD2-CE2 3.98Å; Y121-Y128 HydrophobicContact CD2-CE2 3.98Å; Y121-Y128 AromaticContact CD2-CG 3.83Å; Y121-Y128 HydrophobicContact CD2-CG 3.83Å; Y121-Y128 AromaticContact CD2-CZ 3.73Å; Y121-Y128 HydrophobicContact CE2-CD1 4.2Å; Y121-Y128 AromaticContact CE2-CE1 3.89Å; Y121-Y128 HydrophobicContact CE2-CE1 3.89Å; D124-Y128 PolarHBondContact O-N 2.98Å; R125-Y128 WeakPolarHBondContact O-CB 3.41Å; R125-Y128 PolarHBondContact O-N 3.15Å; Y128-R130 VanDerWaalsContact C-N 3.29Å; Y128-R130 PolarHBondContact O-N 2.86Å; Y128-I131 PolarHBondContact O-N 3.47Å; Y128-S132 WeakPolarHBondContact O-CB 3.31Å; Y128-S132 PolarHBondContact O-N 3.08Å; Y128-S132 PolarHBondContact O-OG 2.92Å; Y128-S132 VanDerWaalsContact O-OG 3.11Å
129N97.9Very high97.8Very high29 Ų2976.2 Ų76.216%0.15534%0.338CS..Hα-helixtrans-60.1-40-177.9-74.8-20.8000112R125 D126 R133R125-N129 WeakPolarHBondContact O-CB 3.15Å; R125-N129 VanDerWaalsContact O-CG 3.24Å; R125-N129 PolarHBondContact O-N 3.25Å; R125-N129 PolarHBondContact O-ND2 2.94Å; D126-N129 PolarHBondContact O-N 3.23Å; N129-R133 WeakPolarHBondContact O-CB 3.42Å; N129-R133 VanDerWaalsContact O-CG 3.24Å; N129-R133 WeakPolarHBondContact O-CG 3.49Å; N129-R133 PolarHBondContact O-N 3.41Å
130R98.4Very high97.8Very high125 Ų12570.7 Ų70.747%0.47232%0.318SS..Hα-helixtrans-63.6-50.4177.1-175.7176.358.374.7-1.7111.9D126 K127 Y128 R133 E134D126-R130 WeakPolarHBondContact O-CB 3.32Å; D126-R130 PolarHBondContact O-N 2.85Å; K127-R130 PolarHBondContact O-N 2.9Å; Y128-R130 VanDerWaalsContact C-N 3.29Å; Y128-R130 PolarHBondContact O-N 2.86Å; R130-R133 PolarHBondContact O-N 3.09Å; R130-E134 WeakPolarHBondContact CG-OE1 3.41Å; R130-E134 IonicContact CZ-OE1 2.66Å; R130-E134 IonicContact NH1-OE1 2.77Å; R130-E134 PolarHBondContact NH1-OE1 3.08Å; R130-E134 IonicContact NH1-OE2 3.63Å; R130-E134 WeakPolarHBondContact O-CG 3.38Å; R130-E134 PolarHBondContact O-N 3.01Å
131I98.3Very high97.4Very high26 Ų2677.9 Ų77.913%0.13335%0.353CS..Hα-helixtrans-65.3-42.6-179.7-63.7168.6000110.7Y68 K127 Y128 R133 E134 W135Y68-I131 HydrophobicContact CD1-CB 4.33Å; Y68-I131 HydrophobicContact CD1-CG2 3.86Å; Y68-I131 HydrophobicContact CD2-CG2 3.78Å; Y68-I131 HydrophobicContact CE1-CB 4.11Å; Y68-I131 HydrophobicContact CE1-CG2 3.81Å; Y68-I131 HydrophobicContact CE2-CG2 3.74Å; Y68-I131 HydrophobicContact CG-CG2 3.83Å; K127-I131 HydrophobicContact CG-CD1 3.76Å; K127-I131 HydrophobicContact CG-CG1 4.43Å; K127-I131 VanDerWaalsContact O-CG1 3.32Å; K127-I131 WeakPolarHBondContact O-CG1 3.38Å; K127-I131 PolarHBondContact O-N 2.82Å; Y128-I131 PolarHBondContact O-N 3.47Å; I131-R133 VanDerWaalsContact C-N 3.33Å; I131-R133 PolarHBondContact O-N 2.77Å; I131-E134 PolarHBondContact O-N 3.07Å; I131-W135 PolarHBondContact O-N 3.14Å
132S98.1Very high97.4Very high0 Ų080.6 Ų80.60%037%0.367CS..Hα-helixtrans-58-45.3176-67.80000111.3P38 Y68 Y128 W135 T136P38-S132 VanDerWaalsContact CB-CB 3.49Å; Y68-S132 WeakPolarHBondContact CD1-OG 3.34Å; Y68-S132 PolarHBondContact O-OG 2.96Å; Y128-S132 WeakPolarHBondContact O-CB 3.31Å; Y128-S132 PolarHBondContact O-N 3.08Å; Y128-S132 PolarHBondContact O-OG 2.92Å; Y128-S132 VanDerWaalsContact O-OG 3.11Å; S132-W135 PolarHBondContact O-N 2.9Å; S132-T136 PolarHBondContact O-N 3.24Å; S132-T136 PolarHBondContact O-OG1 2.77Å
133R98.3Very high97.5Very high128 Ų12878.8 Ų78.848%0.48336%0.359SS..Hα-helixtrans-62.1-45.8174.6-73.3175-168.5127.6-0.4112.4P38 N129 R130 I131 W135 T136 Q137P38-R133 HydrophobicContact CB-CG 3.86Å; P38-R133 WeakPolarHBondContact O-CA 3.3Å; P38-R133 WeakPolarHBondContact O-CG 3.48Å; N129-R133 WeakPolarHBondContact O-CB 3.42Å; N129-R133 VanDerWaalsContact O-CG 3.24Å; N129-R133 WeakPolarHBondContact O-CG 3.49Å; N129-R133 PolarHBondContact O-N 3.41Å; R130-R133 PolarHBondContact O-N 3.09Å; I131-R133 VanDerWaalsContact C-N 3.33Å; I131-R133 PolarHBondContact O-N 2.77Å; R133-W135 VanDerWaalsContact C-N 3.26Å; R133-W135 PolarHBondContact O-N 3.35Å; R133-T136 WeakPolarHBondContact O-CB 3.33Å; R133-T136 PolarHBondContact O-N 3.42Å; R133-Q137 VanDerWaalsContact O-CG 3.29Å; R133-Q137 WeakPolarHBondContact O-CG 3.31Å; R133-Q137 PolarHBondContact O-N 2.88Å
134E98.3Very high97.5Very high90 Ų9077.8 Ų77.842%0.42135%0.346SS..Hα-helixtrans-57.6-40.2176.6-72.9167.8-166.500111.6R130 I131 K138R130-E134 WeakPolarHBondContact CG-OE1 3.41Å; R130-E134 IonicContact CZ-OE1 2.66Å; R130-E134 IonicContact NH1-OE1 2.77Å; R130-E134 PolarHBondContact NH1-OE1 3.08Å; R130-E134 IonicContact NH1-OE2 3.63Å; R130-E134 WeakPolarHBondContact O-CG 3.38Å; R130-E134 PolarHBondContact O-N 3.01Å; I131-E134 PolarHBondContact O-N 3.07Å; E134-K138 VanDerWaalsContact O-CB 3.29Å; E134-K138 WeakPolarHBondContact O-CB 2.99Å; E134-K138 PolarHBondContact O-N 3.39Å
135W98.4Very high97.4Very high84 Ų8478.4 Ų78.432%0.31835%0.346SS..Hα-helixtrans-68.9-42.9175.6-86.957.9000112.7R66 Y68 I131 S132 R133 Q137 K138 Y139R66-W135 HydrophobicContact CB-CE3 4.39Å; R66-W135 HydrophobicContact CB-CZ3 4.14Å; Y68-W135 HydrophobicContact CD2-CD2 4.33Å; Y68-W135 HydrophobicContact CD2-CZ2 4.23Å; Y68-W135 HydrophobicContact CG-CD2 4.48Å; I131-W135 PolarHBondContact O-N 3.14Å; S132-W135 PolarHBondContact O-N 2.9Å; R133-W135 VanDerWaalsContact C-N 3.26Å; R133-W135 PolarHBondContact O-N 3.35Å; W135-Q137 VanDerWaalsContact C-N 3.3Å; W135-Q137 PolarHBondContact O-N 2.95Å; W135-K138 PolarHBondContact O-N 2.8Å; W135-Y139 HydrophobicContact CB-CD2 4.21Å; W135-Y139 AromaticContact CD2-CD2 3.96Å; W135-Y139 HydrophobicContact CD2-CD2 3.96Å; W135-Y139 AromaticContact CD2-CE2 3.63Å; W135-Y139 HydrophobicContact CD2-CE2 3.63Å; W135-Y139 AromaticContact CE3-CD2 3.76Å; W135-Y139 HydrophobicContact CE3-CD2 3.76Å; W135-Y139 AromaticContact CE3-CE2 3.68Å; W135-Y139 HydrophobicContact CE3-CE2 3.68Å; W135-Y139 HydrophobicContact CG-CD2 4.18Å; W135-Y139 HydrophobicContact CG-CE2 4.03Å; W135-Y139 HydrophobicContact CZ3-CD2 4.5Å; W135-Y139 HydrophobicContact CZ3-CE2 4.2Å; W135-Y139 WeakPolarHBondContact O-CD2 3.4Å; W135-Y139 PolarHBondContact O-N 3.39Å
136T98.3Very high97.5Very high4 Ų476 Ų763%0.02534%0.34CS..Hα-helixtrans-55.8-48.1173.6-57.70000110.2P38 Y39 F44 S132 R133 K138 A140 M141P38-T136 PolarHBondContact O-OG1 2.97Å; Y39-T136 WeakPolarHBondContact O-CG2 3.35Å; F44-T136 HydrophobicContact CZ-CG2 4.15Å; S132-T136 PolarHBondContact O-N 3.24Å; S132-T136 PolarHBondContact O-OG1 2.77Å; R133-T136 WeakPolarHBondContact O-CB 3.33Å; R133-T136 PolarHBondContact O-N 3.42Å; T136-K138 VanDerWaalsContact C-N 3.3Å; T136-K138 PolarHBondContact O-N 3.2Å; T136-A140 HydrophobicContact CG2-CB 4.44Å; T136-A140 CarbonylContact O-C 3.23Å; T136-A140 WeakPolarHBondContact O-CA 3.34Å; T136-A140 WeakPolarHBondContact O-CB 3.5Å; T136-A140 PolarHBondContact O-N 3.38Å; T136-M141 PolarHBondContact O-N 2.66Å
137Q97.7Very high97.5Very high127 Ų12772.4 Ų72.459%0.59332%0.316SS*.Hα-helixtrans-62.3-35.8177.8-65.1-179.2-13.800113.4R133 W135 M141R133-Q137 VanDerWaalsContact O-CG 3.29Å; R133-Q137 WeakPolarHBondContact O-CG 3.31Å; R133-Q137 PolarHBondContact O-N 2.88Å; W135-Q137 VanDerWaalsContact C-N 3.3Å; W135-Q137 PolarHBondContact O-N 2.95Å; Q137-M141 VanDerWaalsContact CA-CE 3.45Å; Q137-M141 HydrophobicContact CB-CE 3.69Å; Q137-M141 HydrophobicContact CG-CE 3.37Å
138K97.9Very high97.4Very high145 Ų14571.6 Ų71.663%0.6331%0.312SS*.Hα-helixtrans-83.3-33.2-174-175173.5178.5-175.80113.9E134 W135 T136E134-K138 VanDerWaalsContact O-CB 3.29Å; E134-K138 WeakPolarHBondContact O-CB 2.99Å; E134-K138 PolarHBondContact O-N 3.39Å; W135-K138 PolarHBondContact O-N 2.8Å; T136-K138 VanDerWaalsContact C-N 3.3Å; T136-K138 PolarHBondContact O-N 3.2Å
139Y97.5Very high97.4Very high74 Ų7476.8 Ų76.829%0.2934%0.336SS..Hα-helixtrans-121.2-17.4-167.5-58.3-62000114.3T65 R66 W135T65-Y139 VanDerWaalsContact CG2-O 3.29Å; T65-Y139 WeakPolarHBondContact CG2-O 3.06Å; R66-Y139 HydrophobicContact CB-CD1 4.34Å; R66-Y139 HydrophobicContact CB-CD2 4.02Å; R66-Y139 HydrophobicContact CB-CG 3.9Å; W135-Y139 HydrophobicContact CB-CD2 4.21Å; W135-Y139 AromaticContact CD2-CD2 3.96Å; W135-Y139 HydrophobicContact CD2-CD2 3.96Å; W135-Y139 AromaticContact CD2-CE2 3.63Å; W135-Y139 HydrophobicContact CD2-CE2 3.63Å; W135-Y139 AromaticContact CE3-CD2 3.76Å; W135-Y139 HydrophobicContact CE3-CD2 3.76Å; W135-Y139 AromaticContact CE3-CE2 3.68Å; W135-Y139 HydrophobicContact CE3-CE2 3.68Å; W135-Y139 HydrophobicContact CG-CD2 4.18Å; W135-Y139 HydrophobicContact CG-CE2 4.03Å; W135-Y139 HydrophobicContact CZ3-CD2 4.5Å; W135-Y139 HydrophobicContact CZ3-CE2 4.2Å; W135-Y139 WeakPolarHBondContact O-CD2 3.4Å; W135-Y139 PolarHBondContact O-N 3.39Å
140A96.1Very high97.3Very high6 Ų680.8 Ų80.85%0.0535%0.351CS..  trans-124.94.5-171.800000113.5G42 V43 F44 T65 T136G42-A140 CarbonylContact C-O 3.56Å; G42-A140 WeakPolarHBondContact CA-O 3.26Å; V43-A140 PolarHBondContact N-O 2.81Å; F44-A140 HydrophobicContact CD1-CB 3.94Å; F44-A140 HydrophobicContact CE1-CB 3.53Å; F44-A140 HydrophobicContact CE2-CB 4.23Å; F44-A140 HydrophobicContact CG-CB 4.46Å; F44-A140 HydrophobicContact CZ-CB 3.69Å; T65-A140 HydrophobicContact CG2-CB 3.88Å; T136-A140 HydrophobicContact CG2-CB 4.44Å; T136-A140 CarbonylContact O-C 3.23Å; T136-A140 WeakPolarHBondContact O-CA 3.34Å; T136-A140 WeakPolarHBondContact O-CB 3.5Å; T136-A140 PolarHBondContact O-N 3.38Å
141M90.7Very high97.2Very high161 Ų16176.8 Ų76.879%0.79334%0.34SS*.  trans-115.90173.6-73.6-154.9-67.800112.1T136 Q137T136-M141 PolarHBondContact O-N 2.66Å; Q137-M141 VanDerWaalsContact CA-CE 3.45Å; Q137-M141 HydrophobicContact CB-CE 3.69Å; Q137-M141 HydrophobicContact CG-CE 3.37Å

Retrieved 141 of 141 residues in 59.9 ms (Link to these results)

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