A0A061IM07_CRIGR Loading...

Protein S100

AlphaFold DB , UniProt , Accession A0A061IM07, Species CRIGR (Cricetulus griseus, Chinese hamster), Gene S100a8, Length 89 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
1M86.6Confident96.7Very high231 Ų231104.4 Ų104.4100%1.13855%0.553SS**  0124.20-162.7-178.1-63.800105.3
2P93.7Very high96.8Very high57 Ų5799.8 Ų99.837%0.3753%0.528SS..  trans-62.9149179.624.6-30.8000110.4E6P2-E6 HydrophobicContact CB-CB 3.88Å
3S98.4Very high96.9Very high56 Ų5696.3 Ų96.339%0.39251%0.513SS..  trans-65.8167.6168.562.60000111.2L5 E6 T7S3-L5 VanDerWaalsContact C-N 3.25Å; S3-L5 PolarHBondContact O-N 3.43Å; S3-E6 WeakPolarHBondContact CB-OE2 3.34Å; S3-E6 PolarHBondContact N-OE2 3.44Å; S3-E6 PolarHBondContact O-N 3.02Å; S3-E6 VanDerWaalsContact OG-CD 3.29Å; S3-E6 VanDerWaalsContact OG-CG 3.3Å; S3-E6 WeakPolarHBondContact OG-CG 3.04Å; S3-E6 PolarHBondContact OG-N 3.32Å; S3-E6 PolarHBondContact OG-OE2 3.06Å; S3-T7 WeakPolarHBondContact O-CB 3.34Å; S3-T7 PolarHBondContact O-N 2.95Å; S3-T7 PolarHBondContact O-OG1 3.07Å
4E98.3Very high97Very high181 Ų18194.6 Ų94.685%0.84651%0.508SS*.Hα-helixtrans-58.3-39.3176.9-65.2-176.1159.500111.9T7 A8E4-T7 PolarHBondContact O-N 2.58Å; E4-A8 WeakPolarHBondContact O-CB 3.34Å; E4-A8 PolarHBondContact O-N 2.56Å
5L98.1Very high97.1Very high124 Ų12490.2 Ų90.265%0.64949%0.486SS*.Hα-helixtrans-69.6-44.1179-179.159.9000112.1S3 T7 A8 L9S3-L5 VanDerWaalsContact C-N 3.25Å; S3-L5 PolarHBondContact O-N 3.43Å; L5-T7 VanDerWaalsContact C-N 3.31Å; L5-T7 PolarHBondContact O-N 3.33Å; L5-A8 PolarHBondContact O-N 2.77Å; L5-L9 WeakPolarHBondContact O-CG 3.4Å; L5-L9 PolarHBondContact O-N 3.1Å
6E98.2Very high97.2Very high106 Ų10684.6 Ų84.650%0.49546%0.456SS..Hα-helixtrans-61-42.8175.4-71.8163.5143.500110.8P2 S3 A8 L9 E10P2-E6 HydrophobicContact CB-CB 3.88Å; S3-E6 WeakPolarHBondContact CB-OE2 3.34Å; S3-E6 PolarHBondContact N-OE2 3.44Å; S3-E6 PolarHBondContact O-N 3.02Å; S3-E6 VanDerWaalsContact OG-CD 3.29Å; S3-E6 VanDerWaalsContact OG-CG 3.3Å; S3-E6 WeakPolarHBondContact OG-CG 3.04Å; S3-E6 PolarHBondContact OG-N 3.32Å; S3-E6 PolarHBondContact OG-OE2 3.06Å; E6-A8 VanDerWaalsContact C-N 3.33Å; E6-A8 PolarHBondContact O-N 3.15Å; E6-L9 PolarHBondContact O-N 3.34Å; E6-E10 WeakPolarHBondContact O-CG 3.48Å; E6-E10 PolarHBondContact O-N 3.45Å
7T98.4Very high97.2Very high51 Ų5183.2 Ų83.231%0.31345%0.446SS..Hα-helixtrans-61.8-40.2175.9-53.50000111.6S3 E4 L5 E10 N11S3-T7 WeakPolarHBondContact O-CB 3.34Å; S3-T7 PolarHBondContact O-N 2.95Å; S3-T7 PolarHBondContact O-OG1 3.07Å; E4-T7 PolarHBondContact O-N 2.58Å; L5-T7 VanDerWaalsContact C-N 3.31Å; L5-T7 PolarHBondContact O-N 3.33Å; T7-E10 PolarHBondContact O-N 2.93Å; T7-N11 WeakPolarHBondContact O-CB 3.43Å; T7-N11 VanDerWaalsContact O-CG 3.23Å; T7-N11 PolarHBondContact O-N 3.21Å; T7-N11 PolarHBondContact O-ND2 3.5Å
8A97.6Very high97.2Very high47 Ų4785.9 Ų85.939%0.38845%0.448SS..Hα-helixtrans-63.6-41.7176.100000111.9E4 L5 E6 N11 I12E4-A8 WeakPolarHBondContact O-CB 3.34Å; E4-A8 PolarHBondContact O-N 2.56Å; L5-A8 PolarHBondContact O-N 2.77Å; E6-A8 VanDerWaalsContact C-N 3.33Å; E6-A8 PolarHBondContact O-N 3.15Å; A8-N11 WeakPolarHBondContact O-CB 3.12Å; A8-N11 PolarHBondContact O-N 3.09Å; A8-I12 WeakPolarHBondContact O-CG1 3.28Å; A8-I12 PolarHBondContact O-N 3Å; A8-I12 VanDerWaalsContact O-N 3.12Å
9L97.8Very high97.3Very high99 Ų9981.9 Ų81.952%0.51843%0.427SS..Hα-helixtrans-66.2-42.4175.9-67.3173.2000111.8L5 E6 N11 I12 V13L5-L9 WeakPolarHBondContact O-CG 3.4Å; L5-L9 PolarHBondContact O-N 3.1Å; E6-L9 PolarHBondContact O-N 3.34Å; L9-N11 VanDerWaalsContact C-N 3.25Å; L9-N11 PolarHBondContact O-N 3.44Å; L9-I12 HydrophobicContact CD2-CD1 4.38Å; L9-I12 WeakPolarHBondContact O-CB 3.37Å; L9-I12 PolarHBondContact O-N 3Å; L9-I12 VanDerWaalsContact O-N 3.15Å; L9-V13 PolarHBondContact O-N 3.48Å; L9-V13 VanDerWaalsContact O-N 3.13Å
10E98.3Very high97.3Very high104 Ų10477.9 Ų77.949%0.48641%0.406SS..Hα-helixtrans-58.4-38.4173.7-75.3175.5178.500111.8E6 T7 V13 T14E6-E10 WeakPolarHBondContact O-CG 3.48Å; E6-E10 PolarHBondContact O-N 3.45Å; T7-E10 PolarHBondContact O-N 2.93Å; E10-V13 PolarHBondContact O-N 3.34Å; E10-T14 WeakPolarHBondContact O-CB 3.46Å; E10-T14 PolarHBondContact O-N 2.94Å; E10-T14 PolarHBondContact O-OG1 3.09Å
11N98.1Very high97.2Very high92 Ų9278.6 Ų78.649%0.49241%0.407SS..Hα-helixtrans-66.9-38.3176-73.1-27.7000112.5T7 A8 L9 V13 T14 V15T7-N11 WeakPolarHBondContact O-CB 3.43Å; T7-N11 VanDerWaalsContact O-CG 3.23Å; T7-N11 PolarHBondContact O-N 3.21Å; T7-N11 PolarHBondContact O-ND2 3.5Å; A8-N11 WeakPolarHBondContact O-CB 3.12Å; A8-N11 PolarHBondContact O-N 3.09Å; L9-N11 VanDerWaalsContact C-N 3.25Å; L9-N11 PolarHBondContact O-N 3.44Å; N11-V13 VanDerWaalsContact C-N 3.35Å; N11-T14 PolarHBondContact O-N 3.32Å; N11-V15 WeakPolarHBondContact O-CB 3.46Å; N11-V15 WeakPolarHBondContact O-CG2 3.33Å; N11-V15 PolarHBondContact O-N 2.89Å
12I98.2Very high97.3Very high49 Ų4972.3 Ų72.325%0.25138%0.376SS..Hα-helixtrans-60.5-46.3174.6-67.1171000110.2A8 L9 V15 Y16 F68 F71 L72 M75A8-I12 WeakPolarHBondContact O-CG1 3.28Å; A8-I12 PolarHBondContact O-N 3Å; A8-I12 VanDerWaalsContact O-N 3.12Å; L9-I12 HydrophobicContact CD2-CD1 4.38Å; L9-I12 WeakPolarHBondContact O-CB 3.37Å; L9-I12 PolarHBondContact O-N 3Å; L9-I12 VanDerWaalsContact O-N 3.15Å; I12-V15 PolarHBondContact O-N 2.83Å; I12-Y16 PolarHBondContact O-N 2.84Å; I12-F68 HydrophobicContact CG2-CE2 4.5Å; I12-F71 HydrophobicContact CG2-CE1 3.86Å; I12-L72 HydrophobicContact CG2-CD2 4.36Å; I12-M75 HydrophobicContact CG1-SD 4.49Å; I12-M75 HydrophobicContact CG2-CG 3.94Å; I12-M75 HydrophobicContact CG2-SD 4.1Å
13V98.3Very high97.1Very high55 Ų5574.3 Ų74.333%0.33338%0.379SS..Hα-helixtrans-62.6-45.1177.1176.60000111L9 E10 N11 V15 Y16 H17 F68L9-V13 PolarHBondContact O-N 3.48Å; L9-V13 VanDerWaalsContact O-N 3.13Å; E10-V13 PolarHBondContact O-N 3.34Å; N11-V13 VanDerWaalsContact C-N 3.35Å; V13-V15 VanDerWaalsContact C-N 3.33Å; V13-V15 PolarHBondContact O-N 3.08Å; V13-Y16 WeakPolarHBondContact O-CB 3.35Å; V13-Y16 PolarHBondContact O-N 3.18Å; V13-H17 PolarHBondContact O-N 3.27Å; V13-F68 HydrophobicContact CG2-CE1 4.39Å; V13-F68 HydrophobicContact CG2-CE2 4.28Å; V13-F68 HydrophobicContact CG2-CZ 3.69Å
14T98Very high96.5Very high72 Ų7274.7 Ų74.744%0.44239%0.392SS..Hα-helixtrans-61.8-41.5-180-61.50000111.8E10 N11 R18E10-T14 WeakPolarHBondContact O-CB 3.46Å; E10-T14 PolarHBondContact O-N 2.94Å; E10-T14 PolarHBondContact O-OG1 3.09Å; N11-T14 PolarHBondContact O-N 3.32Å; T14-R18 PolarHBondContact O-N 3.3Å; T14-R18 VanDerWaalsContact O-N 3.08Å
15V98.3Very high96.3Very high29 Ų2969 Ų6918%0.17637%0.367CS..Hα-helixtrans-63.9-45.6175.3167.70000110.3N11 I12 V13 H17 R18 Y19 L37 E41N11-V15 WeakPolarHBondContact O-CB 3.46Å; N11-V15 WeakPolarHBondContact O-CG2 3.33Å; N11-V15 PolarHBondContact O-N 2.89Å; I12-V15 PolarHBondContact O-N 2.83Å; V13-V15 VanDerWaalsContact C-N 3.33Å; V13-V15 PolarHBondContact O-N 3.08Å; V15-H17 PolarHBondContact O-N 3.48Å; V15-R18 WeakPolarHBondContact O-CB 3.32Å; V15-R18 PolarHBondContact O-N 2.96Å; V15-Y19 HydrophobicContact CG1-CD2 4.45Å; V15-Y19 HydrophobicContact CG1-CE2 4.15Å; V15-Y19 WeakPolarHBondContact O-CD2 3.49Å; V15-L37 HydrophobicContact CG1-CG 4.5Å; V15-E41 HydrophobicContact CG1-CB 4.44Å; V15-E41 HydrophobicContact CG1-CG 3.82Å
16Y98.6Very high96.1Very high1 Ų167.5 Ų67.50%0.00436%0.357CS..Hα-helixtrans-55.6-52.3176.9177.8-96.5000112.2I12 V13 R18 Y19 S20 H26 H27 A28 L29 V66 N67 F68 F71I12-Y16 PolarHBondContact O-N 2.84Å; V13-Y16 WeakPolarHBondContact O-CB 3.35Å; V13-Y16 PolarHBondContact O-N 3.18Å; Y16-R18 VanDerWaalsContact C-N 3.3Å; Y16-R18 PolarHBondContact O-N 3.01Å; Y16-Y19 PolarHBondContact O-N 2.91Å; Y16-Y19 VanDerWaalsContact O-N 3.13Å; Y16-S20 PolarHBondContact O-N 3.43Å; Y16-S20 PolarHBondContact O-OG 3Å; Y16-H26 WeakPolarHBondContact CE1-O 3.17Å; Y16-H27 PolarHBondContact OH-O 3.47Å; Y16-A28 PolarHBondContact OH-N 3.25Å; Y16-L29 HydrophobicContact CD2-CD1 3.59Å; Y16-L29 HydrophobicContact CD2-CG 4.03Å; Y16-L29 HydrophobicContact CE2-CD1 3.45Å; Y16-L29 VanDerWaalsContact CE2-CD1 3.45Å; Y16-L29 HydrophobicContact CE2-CG 3.58Å; Y16-V66 PolarHBondContact OH-O 2.82Å; Y16-V66 VanDerWaalsContact OH-O 3.06Å; Y16-N67 VanDerWaalsContact OH-C 3.32Å; Y16-N67 WeakPolarHBondContact OH-CA 3.34Å; Y16-F68 AromaticContact CD1-CD2 3.72Å; Y16-F68 HydrophobicContact CD1-CD2 3.72Å; Y16-F68 HydrophobicContact CD1-CE2 4.46Å; Y16-F68 AromaticContact CD2-CD2 3.87Å; Y16-F68 HydrophobicContact CD2-CD2 3.87Å; Y16-F68 HydrophobicContact CE1-CB 4.13Å; Y16-F68 HydrophobicContact CE1-CD2 4.16Å; Y16-F68 HydrophobicContact CE2-CB 4.49Å; Y16-F68 HydrophobicContact CE2-CD2 4.29Å; Y16-F68 AromaticContact CG-CD2 3.58Å; Y16-F68 HydrophobicContact CG-CD2 3.58Å; Y16-F68 HydrophobicContact CG-CE2 4.11Å; Y16-F68 PolarHBondContact OH-N 3.12Å; Y16-F71 HydrophobicContact CD2-CB 3.81Å; Y16-F71 AromaticContact CD2-CD1 3.65Å; Y16-F71 HydrophobicContact CD2-CD1 3.65Å; Y16-F71 HydrophobicContact CD2-CD2 4.14Å; Y16-F71 HydrophobicContact CD2-CE1 4.22Å; Y16-F71 AromaticContact CD2-CG 3.59Å; Y16-F71 HydrophobicContact CD2-CG 3.59Å; Y16-F71 HydrophobicContact CE2-CB 3.81Å; Y16-F71 HydrophobicContact CE2-CD1 4.49Å; Y16-F71 HydrophobicContact CE2-CG 4.12Å; Y16-F71 HydrophobicContact CG-CD1 4.26Å
17H98.3Very high96Very high61 Ų6168.7 Ų68.728%0.28236%0.362SS..Hα-helixtrans-60.8-35.9180-73.6150.4000113.3V13 V15 Y19 S20 E21 H26V13-H17 PolarHBondContact O-N 3.27Å; V15-H17 PolarHBondContact O-N 3.48Å; H17-Y19 PolarHBondContact O-N 3.12Å; H17-S20 WeakPolarHBondContact CA-OG 3.38Å; H17-S20 PolarHBondContact O-N 3.39Å; H17-E21 VanDerWaalsContact O-CB 3.27Å; H17-E21 WeakPolarHBondContact O-CB 3.05Å; H17-E21 WeakPolarHBondContact O-CG 3.4Å; H17-E21 PolarHBondContact O-N 3.38Å; H17-E21 VanDerWaalsContact O-N 3.09Å; H17-H26 PolarHBondContact CD2-O 3.23Å
18R97.4Very high96Very high131 Ų13166.5 Ų66.549%0.49435%0.349SS..Hα-helixtrans-52.8-32.9176.8-175.4-174.7-62156.21.9112.9T14 V15 Y16 E41T14-R18 PolarHBondContact O-N 3.3Å; T14-R18 VanDerWaalsContact O-N 3.08Å; V15-R18 WeakPolarHBondContact O-CB 3.32Å; V15-R18 PolarHBondContact O-N 2.96Å; Y16-R18 VanDerWaalsContact C-N 3.3Å; Y16-R18 PolarHBondContact O-N 3.01Å; R18-E41 IonicContact CZ-OE1 3.24Å; R18-E41 IonicContact NH1-OE1 2.73Å; R18-E41 PolarHBondContact NH1-OE1 2.89Å; R18-E41 IonicContact NH1-OE2 3.98Å
19Y98.1Very high96Very high11 Ų1164.2 Ų64.24%0.04333%0.33CS..Hα-helixtrans-101.1-36-178.4-62.1-86.8000112.8V15 Y16 H17 E21 M22 L29 K36 L37 T40 E41V15-Y19 HydrophobicContact CG1-CD2 4.45Å; V15-Y19 HydrophobicContact CG1-CE2 4.15Å; V15-Y19 WeakPolarHBondContact O-CD2 3.49Å; Y16-Y19 PolarHBondContact O-N 2.91Å; Y16-Y19 VanDerWaalsContact O-N 3.13Å; H17-Y19 PolarHBondContact O-N 3.12Å; Y19-E21 VanDerWaalsContact C-N 3.3Å; Y19-E21 PolarHBondContact O-N 3.27Å; Y19-M22 HydrophobicContact CD1-SD 4.45Å; Y19-M22 WeakPolarHBondContact O-CB 3.32Å; Y19-M22 WeakPolarHBondContact O-CG 3.23Å; Y19-M22 PolarHBondContact O-N 3.12Å; Y19-L29 VanDerWaalsContact CB-CD2 3.47Å; Y19-K36 HydrophobicContact CD1-CB 4.3Å; Y19-K36 HydrophobicContact CD1-CD 4.21Å; Y19-K36 HydrophobicContact CD1-CG 4.27Å; Y19-K36 HydrophobicContact CE1-CB 4.34Å; Y19-K36 HydrophobicContact CE1-CD 4.12Å; Y19-K36 HydrophobicContact CE1-CG 3.94Å; Y19-L37 HydrophobicContact CD1-CB 3.96Å; Y19-L37 HydrophobicContact CD2-CB 3.77Å; Y19-L37 HydrophobicContact CD2-CD1 3.65Å; Y19-L37 HydrophobicContact CD2-CG 3.59Å; Y19-L37 HydrophobicContact CE1-CB 4.24Å; Y19-L37 HydrophobicContact CE2-CB 4.09Å; Y19-L37 HydrophobicContact CE2-CD1 4.36Å; Y19-L37 HydrophobicContact CE2-CG 3.86Å; Y19-L37 HydrophobicContact CG-CB 3.73Å; Y19-L37 HydrophobicContact CG-CD1 4.08Å; Y19-L37 HydrophobicContact CG-CG 4.07Å; Y19-T40 WeakPolarHBondContact OH-CB 3.23Å; Y19-T40 WeakPolarHBondContact OH-CG2 3.48Å; Y19-E41 HydrophobicContact CE2-CG 3.71Å; Y19-E41 WeakPolarHBondContact CE2-OE1 3.21Å; Y19-E41 WeakPolarHBondContact OH-CG 3.23Å; Y19-E41 PolarHBondContact OH-OE1 3.07Å
20S97.3Very high96Very high0 Ų063.3 Ų63.30%032%0.321CS..Hα-helixtrans-68.6-29.8179.764.20000112.7Y16 H17 M22 N25 H26 A28 L29Y16-S20 PolarHBondContact O-N 3.43Å; Y16-S20 PolarHBondContact O-OG 3Å; H17-S20 WeakPolarHBondContact CA-OG 3.38Å; H17-S20 PolarHBondContact O-N 3.39Å; S20-M22 PolarHBondContact O-N 2.85Å; S20-N25 CarbonylContact C-O 3.2Å; S20-N25 CarbonylContact O-C 3.59Å; S20-H26 WeakPolarHBondContact CB-O 3.4Å; S20-H26 PolarHBondContact OG-O 2.92Å; S20-A28 WeakPolarHBondContact CA-O 3.5Å; S20-A28 WeakPolarHBondContact CB-O 3.35Å; S20-L29 VanDerWaalsContact N-CD2 3.34Å
21E94.4Very high96Very high93 Ų9363.4 Ų63.444%0.43532%0.316SS..G310 helixtrans-70.2-15.6180-71.2-175.7177.100114.3H17 Y19 K23 G24 H26H17-E21 VanDerWaalsContact O-CB 3.27Å; H17-E21 WeakPolarHBondContact O-CB 3.05Å; H17-E21 WeakPolarHBondContact O-CG 3.4Å; H17-E21 PolarHBondContact O-N 3.38Å; H17-E21 VanDerWaalsContact O-N 3.09Å; Y19-E21 VanDerWaalsContact C-N 3.3Å; Y19-E21 PolarHBondContact O-N 3.27Å; E21-K23 PolarHBondContact O-N 2.95Å; E21-G24 PolarHBondContact O-N 3.39Å; E21-G24 VanDerWaalsContact O-N 3.14Å; E21-H26 WeakPolarHBondContact CG-ND1 3.27Å; E21-H26 IonicContact OE1-CE1 2.58Å; E21-H26 PolarHBondContact OE1-CE1 2.88Å; E21-H26 VanDerWaalsContact OE1-CE1 3.24Å; E21-H26 IonicContact OE1-CG 3.47Å; E21-H26 IonicContact OE1-ND1 2.71Å; E21-H26 PolarHBondContact OE1-ND1 3.48Å
22M90.1Very high95.9Very high99 Ų9962.8 Ų62.849%0.48831%0.313SS..G310 helixtrans-58-25.6-174-71.9-171.151.300113.5Y19 S20 K36Y19-M22 HydrophobicContact CD1-SD 4.45Å; Y19-M22 WeakPolarHBondContact O-CB 3.32Å; Y19-M22 WeakPolarHBondContact O-CG 3.23Å; Y19-M22 PolarHBondContact O-N 3.12Å; S20-M22 PolarHBondContact O-N 2.85Å; M22-K36 HydrophobicContact CE-CD 4.24Å; M22-K36 HydrophobicContact SD-CD 4.01Å
23K88.5Confident95.9Very high99 Ų9960.5 Ų60.543%0.4330%0.302SS..G310 helixtrans-120.913.8-177.4-59.1-174-174.1178.20114E21 Y30 D32 D33E21-K23 PolarHBondContact O-N 2.95Å; K23-Y30 HydrophobicContact CB-CD2 4.2Å; K23-Y30 HydrophobicContact CB-CE2 4.04Å; K23-Y30 HydrophobicContact CD-CD2 3.67Å; K23-Y30 HydrophobicContact CD-CE2 4.21Å; K23-Y30 HydrophobicContact CD-CG 4.36Å; K23-Y30 HydrophobicContact CG-CD2 4.44Å; K23-D32 WeakPolarHBondContact CE-OD2 3.5Å; K23-D32 IonicContact NZ-OD1 2.76Å; K23-D32 PolarHBondContact NZ-OD1 2.85Å; K23-D32 IonicContact NZ-OD2 2.63Å; K23-D32 PolarHBondContact NZ-OD2 3.32Å; K23-D33 WeakPolarHBondContact CE-OD1 3.37Å
24G86.7Confident95.9Very high64 Ų6458 Ų5866%0.6629%0.286SS*.THydrogen-bonded Turntrans84.24.7173.200000116.1E21E21-G24 PolarHBondContact O-N 3.39Å; E21-G24 VanDerWaalsContact O-N 3.14Å
25N93.1Very high95.9Very high62 Ų6259.6 Ų59.633%0.33229%0.289SS..  trans-115.5101.1169.5-177.4-1.6000110.5S20 H27 A28S20-N25 CarbonylContact C-O 3.2Å; S20-N25 CarbonylContact O-C 3.59Å; N25-H27 PolarHBondContact O-N 2.99Å; N25-H27 PolarHBondContact OD1-N 2.94Å; N25-A28 HydrophobicContact CB-CB 4.09Å; N25-A28 WeakPolarHBondContact ND2-CB 3.18Å; N25-A28 PolarHBondContact O-N 3.47Å; N25-A28 VanDerWaalsContact O-N 3.12Å
26H94Very high95.8Very high93 Ų9363 Ų6343%0.43130%0.301SS..THydrogen-bonded Turntrans-56.9-19-179.2-59.8-94.1000114.2Y16 H17 S20 E21Y16-H26 WeakPolarHBondContact CE1-O 3.17Å; H17-H26 PolarHBondContact CD2-O 3.23Å; S20-H26 WeakPolarHBondContact CB-O 3.4Å; S20-H26 PolarHBondContact OG-O 2.92Å; E21-H26 WeakPolarHBondContact CG-ND1 3.27Å; E21-H26 IonicContact OE1-CE1 2.58Å; E21-H26 PolarHBondContact OE1-CE1 2.88Å; E21-H26 VanDerWaalsContact OE1-CE1 3.24Å; E21-H26 IonicContact OE1-CG 3.47Å; E21-H26 IonicContact OE1-ND1 2.71Å; E21-H26 PolarHBondContact OE1-ND1 3.48Å
27H96.9Very high95.8Very high131 Ų13163 Ų6361%0.60630%0.301SS*.THydrogen-bonded Turntrans-10814-176.7-53.8126.8000113.9Y16 N25 N67Y16-H27 PolarHBondContact OH-O 3.47Å; N25-H27 PolarHBondContact O-N 2.99Å; N25-H27 PolarHBondContact OD1-N 2.94Å; H27-N67 WeakPolarHBondContact O-CA 3.5Å
28A97.9Very high95.8Very high4 Ų460.1 Ų60.13%0.03329%0.288CS..  trans-135.2119.2-179.200000111.9Y16 S20 N25 Y30 A65Y16-A28 PolarHBondContact OH-N 3.25Å; S20-A28 WeakPolarHBondContact CA-O 3.5Å; S20-A28 WeakPolarHBondContact CB-O 3.35Å; N25-A28 HydrophobicContact CB-CB 4.09Å; N25-A28 WeakPolarHBondContact ND2-CB 3.18Å; N25-A28 PolarHBondContact O-N 3.47Å; N25-A28 VanDerWaalsContact O-N 3.12Å; A28-Y30 HydrophobicContact CB-CE2 4.11Å; A28-A65 HydrophobicContact CB-CB 3.75Å
29L98.4Very high95.7Very high0 Ų057.4 Ų57.40%029%0.286CS..BIsolated β-bridgetrans-90.5111.6159.7-66.4171.9000108.3Y16 Y19 S20 D33 L34 L37 A65 V66 F71Y16-L29 HydrophobicContact CD2-CD1 3.59Å; Y16-L29 HydrophobicContact CD2-CG 4.03Å; Y16-L29 HydrophobicContact CE2-CD1 3.45Å; Y16-L29 VanDerWaalsContact CE2-CD1 3.45Å; Y16-L29 HydrophobicContact CE2-CG 3.58Å; Y19-L29 VanDerWaalsContact CB-CD2 3.47Å; S20-L29 VanDerWaalsContact N-CD2 3.34Å; L29-D33 HydrophobicContact CB-CB 4.46Å; L29-D33 HydrophobicContact CD2-CB 4.04Å; L29-L34 HydrophobicContact CB-CB 4.48Å; L29-L34 HydrophobicContact CD1-CD1 4.1Å; L29-L37 HydrophobicContact CD1-CD1 3.79Å; L29-L37 HydrophobicContact CD2-CD1 4.27Å; L29-A65 CarbonylContact O-C 3.58Å; L29-A65 WeakPolarHBondContact O-CA 3.48Å; L29-V66 HydrophobicContact CB-CB 4.2Å; L29-V66 PolarHBondContact N-O 3Å; L29-V66 PolarHBondContact O-N 2.87Å; L29-F71 HydrophobicContact CD1-CD2 4.05Å
30Y98Very high95.7Very high80 Ų8060.6 Ų60.631%0.31431%0.307SS..  trans-76.8170169.5-57.8-81.1000109.9K23 A28 D32 D33 L34 A65K23-Y30 HydrophobicContact CB-CD2 4.2Å; K23-Y30 HydrophobicContact CB-CE2 4.04Å; K23-Y30 HydrophobicContact CD-CD2 3.67Å; K23-Y30 HydrophobicContact CD-CE2 4.21Å; K23-Y30 HydrophobicContact CD-CG 4.36Å; K23-Y30 HydrophobicContact CG-CD2 4.44Å; A28-Y30 HydrophobicContact CB-CE2 4.11Å; Y30-D32 VanDerWaalsContact C-N 3.35Å; Y30-D32 PolarHBondContact O-N 2.9Å; Y30-D33 VanDerWaalsContact CB-OD2 3.31Å; Y30-D33 WeakPolarHBondContact CB-OD2 3.37Å; Y30-D33 VanDerWaalsContact CD2-OD2 3.3Å; Y30-D33 WeakPolarHBondContact CD2-OD2 3.46Å; Y30-D33 PolarHBondContact N-OD2 3.43Å; Y30-D33 WeakPolarHBondContact O-CA 3.42Å; Y30-D33 WeakPolarHBondContact O-CB 3.29Å; Y30-D33 PolarHBondContact O-N 3.09Å; Y30-L34 PolarHBondContact O-N 3.22Å; Y30-A65 HydrophobicContact CD1-CB 4.35Å; Y30-A65 HydrophobicContact CE1-CB 4.35Å
31R97.3Very high95.7Very high105 Ų10563.9 Ų63.940%0.39632%0.322SS..Hα-helixtrans-48.4-49.5-172.9179.5177.6-70.3-127-24.6115.2Q35 E52 F55R31-Q35 WeakPolarHBondContact O-CB 3.43Å; R31-Q35 PolarHBondContact O-N 2.79Å; R31-E52 WeakPolarHBondContact CD-OE2 3.31Å; R31-E52 IonicContact CZ-OE1 3.6Å; R31-E52 IonicContact CZ-OE2 2.77Å; R31-E52 IonicContact NE-OE2 2.72Å; R31-E52 PolarHBondContact NE-OE2 3.25Å; R31-E52 IonicContact NH1-OE1 2.79Å; R31-E52 PolarHBondContact NH1-OE1 3.39Å; R31-E52 IonicContact NH1-OE2 3.54Å; R31-E52 PolarHBondContact NH1-OE2 3.4Å; R31-E52 IonicContact NH2-OE1 2.98Å; R31-E52 PolarHBondContact NH2-OE1 3.49Å; R31-E52 IonicContact NH2-OE2 3.02Å; R31-F55 VanDerWaalsContact CA-CE2 3.48Å; R31-F55 HydrophobicContact CB-CD2 4.17Å; R31-F55 HydrophobicContact CB-CE2 4.07Å; R31-F55 HydrophobicContact CB-CG 4.45Å; R31-F55 HydrophobicContact CB-CZ 4.27Å; R31-F55 HydrophobicContact CG-CG 4.44Å
32D97.1Very high95.7Very high80 Ų8060.5 Ų60.543%0.42831%0.308SS..Hα-helixtrans-72.4-32.3178.153.8-30.1000112.7K23 Y30 Q35 K36K23-D32 WeakPolarHBondContact CE-OD2 3.5Å; K23-D32 IonicContact NZ-OD1 2.76Å; K23-D32 PolarHBondContact NZ-OD1 2.85Å; K23-D32 IonicContact NZ-OD2 2.63Å; K23-D32 PolarHBondContact NZ-OD2 3.32Å; Y30-D32 VanDerWaalsContact C-N 3.35Å; Y30-D32 PolarHBondContact O-N 2.9Å; D32-Q35 PolarHBondContact O-N 2.72Å; D32-K36 WeakPolarHBondContact O-CB 3.44Å; D32-K36 PolarHBondContact O-N 3.17Å
33D97.9Very high96Very high1 Ų159.4 Ų59.41%0.00531%0.309CS..Hα-helixtrans-64.6-47.6173.3-50.9-40.8000110.2K23 L29 Y30 Q35 K36 L37K23-D33 WeakPolarHBondContact CE-OD1 3.37Å; L29-D33 HydrophobicContact CB-CB 4.46Å; L29-D33 HydrophobicContact CD2-CB 4.04Å; Y30-D33 VanDerWaalsContact CB-OD2 3.31Å; Y30-D33 WeakPolarHBondContact CB-OD2 3.37Å; Y30-D33 VanDerWaalsContact CD2-OD2 3.3Å; Y30-D33 WeakPolarHBondContact CD2-OD2 3.46Å; Y30-D33 PolarHBondContact N-OD2 3.43Å; Y30-D33 WeakPolarHBondContact O-CA 3.42Å; Y30-D33 WeakPolarHBondContact O-CB 3.29Å; Y30-D33 PolarHBondContact O-N 3.09Å; D33-Q35 PolarHBondContact O-N 2.63Å; D33-K36 PolarHBondContact O-N 3.05Å; D33-L37 WeakPolarHBondContact O-CB 3.45Å; D33-L37 PolarHBondContact O-N 3.42Å
34L97.9Very high96.1Very high1 Ų161.2 Ų61.21%0.00532%0.318CS..Hα-helixtrans-61.9-44.6175.1-175.572.5000111L29 Y30 K36 L37 V38 F55 L58 V66L29-L34 HydrophobicContact CB-CB 4.48Å; L29-L34 HydrophobicContact CD1-CD1 4.1Å; Y30-L34 PolarHBondContact O-N 3.22Å; L34-K36 VanDerWaalsContact C-N 3.28Å; L34-K36 PolarHBondContact O-N 3.3Å; L34-L37 PolarHBondContact O-N 3.15Å; L34-V38 HydrophobicContact CD1-CG1 4.02Å; L34-V38 HydrophobicContact CG-CG1 4.22Å; L34-V38 WeakPolarHBondContact O-CG1 3.46Å; L34-V38 WeakPolarHBondContact O-CG2 3.39Å; L34-V38 PolarHBondContact O-N 2.92Å; L34-F55 HydrophobicContact CB-CD2 4.17Å; L34-F55 HydrophobicContact CD2-CB 3.83Å; L34-F55 HydrophobicContact CD2-CD2 3.68Å; L34-F55 HydrophobicContact CD2-CG 4.23Å; L34-L58 HydrophobicContact CD1-CD1 4.3Å; L34-L58 HydrophobicContact CD2-CD1 4.05Å; L34-V66 HydrophobicContact CD2-CG2 4.33Å
35Q97.4Very high96.4Very high107 Ų10759.7 Ų59.750%0.529%0.293SS..Hα-helixtrans-57.4-44.2177.2-178.1171.91700111.3R31 D32 D33 T39 A51R31-Q35 WeakPolarHBondContact O-CB 3.43Å; R31-Q35 PolarHBondContact O-N 2.79Å; D32-Q35 PolarHBondContact O-N 2.72Å; D33-Q35 PolarHBondContact O-N 2.63Å; Q35-T39 WeakPolarHBondContact O-CB 3.4Å; Q35-T39 VanDerWaalsContact O-CG2 3.24Å; Q35-T39 WeakPolarHBondContact O-CG2 3.44Å; Q35-T39 PolarHBondContact O-N 3.47Å; Q35-T39 PolarHBondContact O-OG1 2.86Å; Q35-A51 HydrophobicContact CB-CB 4.3Å; Q35-A51 HydrophobicContact CG-CB 4.04Å
36K97.5Very high96.5Very high100 Ų10057.7 Ų57.744%0.43528%0.282SS..Hα-helixtrans-65.9-43.4177.2-167.7-175175.3-174.80111.8Y19 M22 D32 D33 L34 T39 T40Y19-K36 HydrophobicContact CD1-CB 4.3Å; Y19-K36 HydrophobicContact CD1-CD 4.21Å; Y19-K36 HydrophobicContact CD1-CG 4.27Å; Y19-K36 HydrophobicContact CE1-CB 4.34Å; Y19-K36 HydrophobicContact CE1-CD 4.12Å; Y19-K36 HydrophobicContact CE1-CG 3.94Å; M22-K36 HydrophobicContact CE-CD 4.24Å; M22-K36 HydrophobicContact SD-CD 4.01Å; D32-K36 WeakPolarHBondContact O-CB 3.44Å; D32-K36 PolarHBondContact O-N 3.17Å; D33-K36 PolarHBondContact O-N 3.05Å; L34-K36 VanDerWaalsContact C-N 3.28Å; L34-K36 PolarHBondContact O-N 3.3Å; K36-T39 PolarHBondContact O-OG1 2.85Å; K36-T40 VanDerWaalsContact O-CB 3.23Å; K36-T40 WeakPolarHBondContact O-CB 3.38Å; K36-T40 PolarHBondContact O-N 3.39Å; K36-T40 VanDerWaalsContact O-N 3.1Å; K36-T40 PolarHBondContact O-OG1 2.86Å
37L97.9Very high96.4Very high1 Ų159.6 Ų59.61%0.00529%0.291CS..Hα-helixtrans-57.4-57176.8-174.2162.5000110.7V15 Y19 L29 D33 L34 T39 T40 E41 F71V15-L37 HydrophobicContact CG1-CG 4.5Å; Y19-L37 HydrophobicContact CD1-CB 3.96Å; Y19-L37 HydrophobicContact CD2-CB 3.77Å; Y19-L37 HydrophobicContact CD2-CD1 3.65Å; Y19-L37 HydrophobicContact CD2-CG 3.59Å; Y19-L37 HydrophobicContact CE1-CB 4.24Å; Y19-L37 HydrophobicContact CE2-CB 4.09Å; Y19-L37 HydrophobicContact CE2-CD1 4.36Å; Y19-L37 HydrophobicContact CE2-CG 3.86Å; Y19-L37 HydrophobicContact CG-CB 3.73Å; Y19-L37 HydrophobicContact CG-CD1 4.08Å; Y19-L37 HydrophobicContact CG-CG 4.07Å; L29-L37 HydrophobicContact CD1-CD1 3.79Å; L29-L37 HydrophobicContact CD2-CD1 4.27Å; D33-L37 WeakPolarHBondContact O-CB 3.45Å; D33-L37 PolarHBondContact O-N 3.42Å; L34-L37 PolarHBondContact O-N 3.15Å; L37-T39 VanDerWaalsContact C-N 3.31Å; L37-T39 PolarHBondContact O-N 3.16Å; L37-T40 PolarHBondContact O-N 2.99Å; L37-E41 HydrophobicContact CG-CG 4.43Å; L37-E41 WeakPolarHBondContact O-CB 3.45Å; L37-E41 PolarHBondContact O-N 3.32Å; L37-F71 HydrophobicContact CD1-CD2 4.44Å; L37-F71 HydrophobicContact CD1-CE2 3.76Å; L37-F71 HydrophobicContact CD1-CZ 4.29Å; L37-F71 HydrophobicContact CD2-CE2 3.9Å
38V97.5Very high96.1Very high0 Ų063 Ų630%030%0.304CS..Hα-helixtrans-69.9-29.5-172-58.20000112.9L34 C42 M46 A51 L54 L74L34-V38 HydrophobicContact CD1-CG1 4.02Å; L34-V38 HydrophobicContact CG-CG1 4.22Å; L34-V38 WeakPolarHBondContact O-CG1 3.46Å; L34-V38 WeakPolarHBondContact O-CG2 3.39Å; L34-V38 PolarHBondContact O-N 2.92Å; V38-C42 CarbonylContact O-C 3.52Å; V38-C42 WeakPolarHBondContact O-CA 3.5Å; V38-C42 WeakPolarHBondContact O-CB 3.37Å; V38-C42 PolarHBondContact O-N 3.37Å; V38-M46 HydrophobicContact CB-CE 4.43Å; V38-M46 HydrophobicContact CB-CG 3.78Å; V38-M46 HydrophobicContact CB-SD 3.87Å; V38-M46 HydrophobicContact CG2-CE 3.77Å; V38-M46 HydrophobicContact CG2-CG 3.96Å; V38-M46 HydrophobicContact CG2-SD 3.88Å; V38-M46 VanDerWaalsContact O-CG 3.29Å; V38-M46 WeakPolarHBondContact O-CG 3.46Å; V38-A51 HydrophobicContact CG2-CB 4.05Å; V38-L54 HydrophobicContact CG1-CD2 4.01Å; V38-L74 HydrophobicContact CG1-CD2 3.81Å
39T96.1Very high95.8Very high75 Ų7567.5 Ų67.546%0.4632%0.323SS..Hα-helixtrans-76.3-26.1175.952.80000112.9Q35 K36 L37Q35-T39 WeakPolarHBondContact O-CB 3.4Å; Q35-T39 VanDerWaalsContact O-CG2 3.24Å; Q35-T39 WeakPolarHBondContact O-CG2 3.44Å; Q35-T39 PolarHBondContact O-N 3.47Å; Q35-T39 PolarHBondContact O-OG1 2.86Å; K36-T39 PolarHBondContact O-OG1 2.85Å; L37-T39 VanDerWaalsContact C-N 3.31Å; L37-T39 PolarHBondContact O-N 3.16Å
40T97.3Very high95.7Very high78 Ų7872.3 Ų72.348%0.47935%0.349SS..Hα-helixtrans-91.7-50.7-178.8-560000112Y19 K36 L37Y19-T40 WeakPolarHBondContact OH-CB 3.23Å; Y19-T40 WeakPolarHBondContact OH-CG2 3.48Å; K36-T40 VanDerWaalsContact O-CB 3.23Å; K36-T40 WeakPolarHBondContact O-CB 3.38Å; K36-T40 PolarHBondContact O-N 3.39Å; K36-T40 VanDerWaalsContact O-N 3.1Å; K36-T40 PolarHBondContact O-OG1 2.86Å; L37-T40 PolarHBondContact O-N 2.99Å
41E97.6Very high95.6Very high69 Ų6969.2 Ų69.232%0.32234%0.34SS..Hα-helixtrans-92.9-20.7-171.1-51.6-68.6176.500112.5V15 R18 Y19 L37V15-E41 HydrophobicContact CG1-CB 4.44Å; V15-E41 HydrophobicContact CG1-CG 3.82Å; R18-E41 IonicContact CZ-OE1 3.24Å; R18-E41 IonicContact NH1-OE1 2.73Å; R18-E41 PolarHBondContact NH1-OE1 2.89Å; R18-E41 IonicContact NH1-OE2 3.98Å; Y19-E41 HydrophobicContact CE2-CG 3.71Å; Y19-E41 WeakPolarHBondContact CE2-OE1 3.21Å; Y19-E41 WeakPolarHBondContact OH-CG 3.23Å; Y19-E41 PolarHBondContact OH-OE1 3.07Å; L37-E41 HydrophobicContact CG-CG 4.43Å; L37-E41 WeakPolarHBondContact O-CB 3.45Å; L37-E41 PolarHBondContact O-N 3.32Å
42C95.3Very high95.5Very high21 Ų2166.9 Ų66.914%0.14233%0.333CS..  trans-129.141.6-175.6-52.40000114.1V38 Q44 Y45 M46 I78V38-C42 CarbonylContact O-C 3.52Å; V38-C42 WeakPolarHBondContact O-CA 3.5Å; V38-C42 WeakPolarHBondContact O-CB 3.37Å; V38-C42 PolarHBondContact O-N 3.37Å; C42-Q44 VanDerWaalsContact C-N 3.3Å; C42-Q44 PolarHBondContact O-N 3.26Å; C42-Y45 PolarHBondContact O-N 2.86Å; C42-Y45 VanDerWaalsContact O-N 3.13Å; C42-M46 WeakPolarHBondContact O-CG 3.49Å; C42-M46 PolarHBondContact O-N 3.22Å; C42-I78 HydrophobicContact CB-CD1 4.18Å
43P94.9Very high95.6Very high77 Ų7765.7 Ų65.750%0.534%0.335SS..Hα-helixtrans-60.7-37.1-170.925.3-35.1000113.1M46 Q47P43-M46 PolarHBondContact O-N 3.24Å; P43-Q47 PolarHBondContact O-N 3.32Å
44Q91.8Very high95.6Very high136 Ų13666 Ų6664%0.63634%0.336SS*.Hα-helixtrans-67.1-42.2178.5-17258.931.500112C42 M46C42-Q44 VanDerWaalsContact C-N 3.3Å; C42-Q44 PolarHBondContact O-N 3.26Å; Q44-M46 PolarHBondContact O-N 3.13Å
45Y92.8Very high95.6Very high32 Ų3266.1 Ų66.113%0.12534%0.337CS..Hα-helixtrans-65.1-31.8176.2179-103.8000111.7C42 K49 L74 I78C42-Y45 PolarHBondContact O-N 2.86Å; C42-Y45 VanDerWaalsContact O-N 3.13Å; Y45-K49 HydrophobicContact CD1-CD 3.84Å; Y45-K49 HydrophobicContact CE1-CD 3.46Å; Y45-K49 VanDerWaalsContact CE1-CD 3.46Å; Y45-K49 HydrophobicContact CE2-CD 4.19Å; Y45-K49 HydrophobicContact CG-CD 4.35Å; Y45-K49 VanDerWaalsContact CZ-NZ 3.33Å; Y45-K49 VanDerWaalsContact O-CD 3.23Å; Y45-K49 WeakPolarHBondContact O-CD 3.42Å; Y45-K49 WeakPolarHBondContact O-CE 3.45Å; Y45-K49 PolarHBondContact OH-NZ 2.91Å; Y45-L74 HydrophobicContact CD1-CD1 4.28Å; Y45-L74 HydrophobicContact CE1-CD1 3.52Å; Y45-I78 HydrophobicContact CD1-CD1 4.01Å; Y45-I78 HydrophobicContact CD1-CG1 3.82Å; Y45-I78 HydrophobicContact CD2-CB 4.49Å; Y45-I78 HydrophobicContact CD2-CG1 3.68Å; Y45-I78 HydrophobicContact CE1-CD1 4.34Å; Y45-I78 HydrophobicContact CE1-CG1 3.92Å; Y45-I78 HydrophobicContact CE2-CG1 3.77Å; Y45-I78 HydrophobicContact CG-CD1 4.15Å; Y45-I78 HydrophobicContact CG-CG1 3.7Å
46M95.1Very high95.6Very high21 Ų2167.7 Ų67.710%0.10334%0.342CS..Hα-helixtrans-85.1-7.7-175.5-69.8-54.9-62.700115.6V38 C42 P43 Q44 K48 K49 A51 L54V38-M46 HydrophobicContact CB-CE 4.43Å; V38-M46 HydrophobicContact CB-CG 3.78Å; V38-M46 HydrophobicContact CB-SD 3.87Å; V38-M46 HydrophobicContact CG2-CE 3.77Å; V38-M46 HydrophobicContact CG2-CG 3.96Å; V38-M46 HydrophobicContact CG2-SD 3.88Å; V38-M46 VanDerWaalsContact O-CG 3.29Å; V38-M46 WeakPolarHBondContact O-CG 3.46Å; C42-M46 WeakPolarHBondContact O-CG 3.49Å; C42-M46 PolarHBondContact O-N 3.22Å; P43-M46 PolarHBondContact O-N 3.24Å; Q44-M46 PolarHBondContact O-N 3.13Å; M46-K48 PolarHBondContact O-N 2.93Å; M46-K49 HydrophobicContact CE-CB 3.83Å; M46-K49 PolarHBondContact O-N 3.48Å; M46-K49 HydrophobicContact SD-CB 3.98Å; M46-K49 HydrophobicContact SD-CD 4.35Å; M46-A51 HydrophobicContact CE-CB 4Å; M46-L54 HydrophobicContact CE-CD2 4.45Å; M46-L54 HydrophobicContact SD-CD2 3.96Å
47Q91.9Very high95.7Very high133 Ų13367.7 Ų67.762%0.62134%0.344SS*.THydrogen-bonded Turntrans-49.7-33.5-173.2-73.5-172.5-11.300115.5P43P43-Q47 PolarHBondContact O-N 3.32Å
48K89.8Confident95.7Very high203 Ų20367.7 Ų67.788%0.88334%0.343SS*.THydrogen-bonded Turntrans-12519-178.9-61.9179.5-178173.60112.6M46M46-K48 PolarHBondContact O-N 2.93Å
49K93.2Very high95.7Very high98 Ų9868.4 Ų68.443%0.42635%0.347SS..  trans-114.9150.9-177.3-64.2-178.4-173.1-101.50110.4Y45 M46Y45-K49 HydrophobicContact CD1-CD 3.84Å; Y45-K49 HydrophobicContact CE1-CD 3.46Å; Y45-K49 VanDerWaalsContact CE1-CD 3.46Å; Y45-K49 HydrophobicContact CE2-CD 4.19Å; Y45-K49 HydrophobicContact CG-CD 4.35Å; Y45-K49 VanDerWaalsContact CZ-NZ 3.33Å; Y45-K49 VanDerWaalsContact O-CD 3.23Å; Y45-K49 WeakPolarHBondContact O-CD 3.42Å; Y45-K49 WeakPolarHBondContact O-CE 3.45Å; Y45-K49 PolarHBondContact OH-NZ 2.91Å; M46-K49 HydrophobicContact CE-CB 3.83Å; M46-K49 PolarHBondContact O-N 3.48Å; M46-K49 HydrophobicContact SD-CB 3.98Å; M46-K49 HydrophobicContact SD-CD 4.35Å
50N95.3Very high95.8Very high101 Ų10170 Ų7054%0.5435%0.352SS..  trans-101.7120174.7-173.9-36.7000108.9E52 A53 L54N50-E52 PolarHBondContact O-N 2.94Å; N50-E52 WeakPolarHBondContact OD1-CA 3.3Å; N50-E52 WeakPolarHBondContact OD1-CB 3.36Å; N50-E52 PolarHBondContact OD1-N 3.21Å; N50-A53 HydrophobicContact CB-CB 4.05Å; N50-A53 PolarHBondContact O-N 3.31Å; N50-L54 PolarHBondContact O-N 3.29Å
51A95.9Very high95.9Very high15 Ų1570.3 Ų70.312%0.12435%0.351CS..Hα-helixtrans-59.4-34179.800000112.8Q35 V38 M46 L54 F55Q35-A51 HydrophobicContact CB-CB 4.3Å; Q35-A51 HydrophobicContact CG-CB 4.04Å; V38-A51 HydrophobicContact CG2-CB 4.05Å; M46-A51 HydrophobicContact CE-CB 4Å; A51-L54 PolarHBondContact O-N 3.46Å; A51-F55 PolarHBondContact O-N 2.74Å
52E96.7Very high95.9Very high55 Ų5574.7 Ų74.726%0.25737%0.371SS..Hα-helixtrans-67.5-41.8177.1173.956.2-155.800112.1R31 N50 L54 F55 K56R31-E52 WeakPolarHBondContact CD-OE2 3.31Å; R31-E52 IonicContact CZ-OE1 3.6Å; R31-E52 IonicContact CZ-OE2 2.77Å; R31-E52 IonicContact NE-OE2 2.72Å; R31-E52 PolarHBondContact NE-OE2 3.25Å; R31-E52 IonicContact NH1-OE1 2.79Å; R31-E52 PolarHBondContact NH1-OE1 3.39Å; R31-E52 IonicContact NH1-OE2 3.54Å; R31-E52 PolarHBondContact NH1-OE2 3.4Å; R31-E52 IonicContact NH2-OE1 2.98Å; R31-E52 PolarHBondContact NH2-OE1 3.49Å; R31-E52 IonicContact NH2-OE2 3.02Å; N50-E52 PolarHBondContact O-N 2.94Å; N50-E52 WeakPolarHBondContact OD1-CA 3.3Å; N50-E52 WeakPolarHBondContact OD1-CB 3.36Å; N50-E52 PolarHBondContact OD1-N 3.21Å; E52-L54 VanDerWaalsContact C-N 3.33Å; E52-F55 PolarHBondContact O-N 3.02Å; E52-K56 PolarHBondContact O-N 3.32Å; E52-K56 WeakPolarHBondContact OE1-CE 3.46Å; E52-K56 IonicContact OE1-NZ 2.56Å
53A97.6Very high96Very high56 Ų5677.6 Ų77.646%0.46339%0.385SS..Hα-helixtrans-67.6-39.2175.500000110.8N50 K56 E57N50-A53 HydrophobicContact CB-CB 4.05Å; N50-A53 PolarHBondContact O-N 3.31Å; A53-K56 PolarHBondContact O-N 2.87Å; A53-E57 PolarHBondContact O-N 2.98Å
54L97.7Very high96.2Very high6 Ų679.3 Ų79.33%0.03139%0.39CS..Hα-helixtrans-64-42.1176-176.664.6000111.8V38 M46 N50 A51 E52 K56 E57 L58 L74V38-L54 HydrophobicContact CG1-CD2 4.01Å; M46-L54 HydrophobicContact CE-CD2 4.45Å; M46-L54 HydrophobicContact SD-CD2 3.96Å; N50-L54 PolarHBondContact O-N 3.29Å; A51-L54 PolarHBondContact O-N 3.46Å; E52-L54 VanDerWaalsContact C-N 3.33Å; L54-K56 VanDerWaalsContact C-N 3.33Å; L54-K56 PolarHBondContact O-N 3.22Å; L54-E57 WeakPolarHBondContact O-CB 3.38Å; L54-E57 PolarHBondContact O-N 2.76Å; L54-E57 VanDerWaalsContact O-N 3.12Å; L54-L58 HydrophobicContact CD1-CD1 4.14Å; L54-L58 HydrophobicContact CD1-CG 4.18Å; L54-L58 HydrophobicContact CG-CD1 3.94Å; L54-L58 HydrophobicContact CG-CG 4.34Å; L54-L58 VanDerWaalsContact O-CG 3.32Å; L54-L58 WeakPolarHBondContact O-CG 3.42Å; L54-L58 PolarHBondContact O-N 3.32Å; L54-L74 HydrophobicContact CD1-CD1 4.18Å; L54-L74 HydrophobicContact CD2-CD1 3.95Å; L54-L74 HydrophobicContact CD2-CD2 4.46Å
55F98.4Very high96.5Very high4 Ų473.2 Ų73.22%0.01836%0.363CS..Hα-helixtrans-55.8-50175.3-177.7-89.2000111.1R31 L34 A51 E52 E57 L58 D59 V66R31-F55 VanDerWaalsContact CA-CE2 3.48Å; R31-F55 HydrophobicContact CB-CD2 4.17Å; R31-F55 HydrophobicContact CB-CE2 4.07Å; R31-F55 HydrophobicContact CB-CG 4.45Å; R31-F55 HydrophobicContact CB-CZ 4.27Å; R31-F55 HydrophobicContact CG-CG 4.44Å; L34-F55 HydrophobicContact CB-CD2 4.17Å; L34-F55 HydrophobicContact CD2-CB 3.83Å; L34-F55 HydrophobicContact CD2-CD2 3.68Å; L34-F55 HydrophobicContact CD2-CG 4.23Å; A51-F55 PolarHBondContact O-N 2.74Å; E52-F55 PolarHBondContact O-N 3.02Å; F55-E57 PolarHBondContact O-N 2.98Å; F55-L58 PolarHBondContact O-N 3.43Å; F55-L58 VanDerWaalsContact O-N 3.12Å; F55-D59 HydrophobicContact CD1-CB 4.48Å; F55-D59 HydrophobicContact CE1-CB 4.11Å; F55-D59 HydrophobicContact CZ-CB 4.46Å; F55-D59 WeakPolarHBondContact O-CB 3.48Å; F55-D59 PolarHBondContact O-N 3.5Å; F55-V66 HydrophobicContact CD2-CG2 4.02Å; F55-V66 HydrophobicContact CE2-CG2 3.9Å
56K98.3Very high96.7Very high141 Ų14171.7 Ų71.761%0.61336%0.357SS*.Hα-helixtrans-62.4-28.8177.9-71.1176.3175169.60113.8E52 A53 L54E52-K56 PolarHBondContact O-N 3.32Å; E52-K56 WeakPolarHBondContact OE1-CE 3.46Å; E52-K56 IonicContact OE1-NZ 2.56Å; A53-K56 PolarHBondContact O-N 2.87Å; L54-K56 VanDerWaalsContact C-N 3.33Å; L54-K56 PolarHBondContact O-N 3.22Å
57E98.1Very high96.9Very high100 Ų10072.6 Ų72.647%0.46736%0.362SS..Hα-helixtrans-74.8-34.3176.6-176.3-178175.400111.9A53 L54 F55 K77A53-E57 PolarHBondContact O-N 2.98Å; L54-E57 WeakPolarHBondContact O-CB 3.38Å; L54-E57 PolarHBondContact O-N 2.76Å; L54-E57 VanDerWaalsContact O-N 3.12Å; F55-E57 PolarHBondContact O-N 2.98Å; E57-K77 WeakPolarHBondContact OE1-CE 3.23Å; E57-K77 IonicContact OE1-NZ 3.88Å; E57-K77 PolarHBondContact OE1-NZ 3.1Å
58L98.4Very high97.2Very high0 Ų069.3 Ų69.30%035%0.346CS..Hα-helixtrans-87.8-30.3-177.1-62.9176.5000113.3L34 L54 F55 I60 V66 E70 V73 L74L34-L58 HydrophobicContact CD1-CD1 4.3Å; L34-L58 HydrophobicContact CD2-CD1 4.05Å; L54-L58 HydrophobicContact CD1-CD1 4.14Å; L54-L58 HydrophobicContact CD1-CG 4.18Å; L54-L58 HydrophobicContact CG-CD1 3.94Å; L54-L58 HydrophobicContact CG-CG 4.34Å; L54-L58 VanDerWaalsContact O-CG 3.32Å; L54-L58 WeakPolarHBondContact O-CG 3.42Å; L54-L58 PolarHBondContact O-N 3.32Å; F55-L58 PolarHBondContact O-N 3.43Å; F55-L58 VanDerWaalsContact O-N 3.12Å; L58-I60 WeakPolarHBondContact O-CG1 3.35Å; L58-I60 PolarHBondContact O-N 3.14Å; L58-V66 HydrophobicContact CB-CG1 4.17Å; L58-V66 HydrophobicContact CB-CG2 3.83Å; L58-E70 VanDerWaalsContact O-CB 3.23Å; L58-E70 WeakPolarHBondContact O-CB 3.24Å; L58-E70 VanDerWaalsContact O-CD 3.26Å; L58-E70 WeakPolarHBondContact O-CG 3.39Å; L58-V73 HydrophobicContact CD2-CB 4.02Å; L58-V73 HydrophobicContact CD2-CG1 4.14Å; L58-L74 HydrophobicContact CD1-CB 3.94Å; L58-L74 HydrophobicContact CD1-CD2 4.32Å; L58-L74 HydrophobicContact CD2-CB 4.1Å
59D98.6Very high97.7Very high16 Ų1667 Ų679%0.08634%0.338CS..  trans-72.874.6174.1-1798.8000109.8F55 N61 Q62 D63 N64F55-D59 HydrophobicContact CD1-CB 4.48Å; F55-D59 HydrophobicContact CE1-CB 4.11Å; F55-D59 HydrophobicContact CZ-CB 4.46Å; F55-D59 WeakPolarHBondContact O-CB 3.48Å; F55-D59 PolarHBondContact O-N 3.5Å; D59-N61 PolarHBondContact OD1-OD1 2.92Å; D59-Q62 WeakPolarHBondContact OD1-CA 3.42Å; D59-Q62 PolarHBondContact OD1-N 3.27Å; D59-D63 PolarHBondContact OD1-N 2.69Å; D59-N64 WeakPolarHBondContact OD2-CA 3.48Å; D59-N64 PolarHBondContact OD2-N 2.97Å; D59-N64 VanDerWaalsContact OD2-N 3.17Å
60I98.1Very high97.9Very high108 Ų10862.7 Ų62.755%0.55432%0.32SS*.SBendtrans-72.3-40.6-171.8-67.6168.8000109.8L58 Q62 E70 V73L58-I60 WeakPolarHBondContact O-CG1 3.35Å; L58-I60 PolarHBondContact O-N 3.14Å; I60-Q62 VanDerWaalsContact C-N 3.31Å; I60-E70 HydrophobicContact CB-CG 4.41Å; I60-E70 HydrophobicContact CD1-CG 4.26Å; I60-E70 HydrophobicContact CG1-CG 4.43Å; I60-E70 PolarHBondContact N-OE1 3.13Å; I60-V73 HydrophobicContact CD1-CG2 4.33Å
61N98.3Very high98.1Very high84 Ų8458 Ų5845%0.44930%0.295SS..SBendtrans-83.1-6.3-179.373.9-2.6000113.5D59 D63 E70D59-N61 PolarHBondContact OD1-OD1 2.92Å; N61-D63 PolarHBondContact ND2-OD2 3.22Å; N61-D63 PolarHBondContact OD1-N 3.18Å; N61-D63 VanDerWaalsContact OD1-N 3.16Å; N61-D63 PolarHBondContact OD1-OD1 2.91Å; N61-D63 PolarHBondContact OD1-OD2 3.34Å; N61-E70 PolarHBondContact N-OE1 3.37Å; N61-E70 PolarHBondContact OD1-OE1 3.43Å
62Q98.1Very high98.2Very high161 Ų16160.4 Ų60.475%0.75231%0.305SS*.  trans62.735.4177.3-55.7-179.58.700113.9D59 I60D59-Q62 WeakPolarHBondContact OD1-CA 3.42Å; D59-Q62 PolarHBondContact OD1-N 3.27Å; I60-Q62 VanDerWaalsContact C-N 3.31Å
63D98.1Very high98.3Very high83 Ų8360 Ų6044%0.44431%0.307SS..SBendtrans-90.41.5178.774.413.7000113.8D59 N61 A65D59-D63 PolarHBondContact OD1-N 2.69Å; N61-D63 PolarHBondContact ND2-OD2 3.22Å; N61-D63 PolarHBondContact OD1-N 3.18Å; N61-D63 VanDerWaalsContact OD1-N 3.16Å; N61-D63 PolarHBondContact OD1-OD1 2.91Å; N61-D63 PolarHBondContact OD1-OD2 3.34Å; D63-A65 VanDerWaalsContact C-N 3.29Å; D63-A65 WeakPolarHBondContact OD1-CA 3.44Å; D63-A65 WeakPolarHBondContact OD1-CB 3.37Å; D63-A65 PolarHBondContact OD1-N 2.96Å
64N97.6Very high98.3Very high112 Ų11257.4 Ų57.460%0.59929%0.285SS*.SBendtrans6725-174.7-51.6-86.8000114.2D59D59-N64 WeakPolarHBondContact OD2-CA 3.48Å; D59-N64 PolarHBondContact OD2-N 2.97Å; D59-N64 VanDerWaalsContact OD2-N 3.17Å
65A98.1Very high98.3Very high8 Ų859.1 Ų59.17%0.06629%0.293CS..SBendtrans-136.4165.2166.100000110.3A28 L29 Y30 D63A28-A65 HydrophobicContact CB-CB 3.75Å; L29-A65 CarbonylContact O-C 3.58Å; L29-A65 WeakPolarHBondContact O-CA 3.48Å; Y30-A65 HydrophobicContact CD1-CB 4.35Å; Y30-A65 HydrophobicContact CE1-CB 4.35Å; D63-A65 VanDerWaalsContact C-N 3.29Å; D63-A65 WeakPolarHBondContact OD1-CA 3.44Å; D63-A65 WeakPolarHBondContact OD1-CB 3.37Å; D63-A65 PolarHBondContact OD1-N 2.96Å
66V98.7Very high98.3Very high0 Ų064.3 Ų64.30%032%0.32CS..BIsolated β-bridgetrans-113.3111.2168.5173.50000107.6Y16 L29 L34 F55 L58 E70 F71Y16-V66 PolarHBondContact OH-O 2.82Å; Y16-V66 VanDerWaalsContact OH-O 3.06Å; L29-V66 HydrophobicContact CB-CB 4.2Å; L29-V66 PolarHBondContact N-O 3Å; L29-V66 PolarHBondContact O-N 2.87Å; L34-V66 HydrophobicContact CD2-CG2 4.33Å; F55-V66 HydrophobicContact CD2-CG2 4.02Å; F55-V66 HydrophobicContact CE2-CG2 3.9Å; L58-V66 HydrophobicContact CB-CG1 4.17Å; L58-V66 HydrophobicContact CB-CG2 3.83Å; V66-E70 WeakPolarHBondContact CA-OE2 3.42Å; V66-E70 HydrophobicContact CG1-CB 3.77Å; V66-F71 HydrophobicContact CG1-CB 4.1Å
67N98.7Very high98.2Very high40 Ų4060.9 Ų60.921%0.21431%0.305CS..  trans-77.3178.5174.672.644.1000111.2Y16 H27 E69 E70 F71Y16-N67 VanDerWaalsContact OH-C 3.32Å; Y16-N67 WeakPolarHBondContact OH-CA 3.34Å; H27-N67 WeakPolarHBondContact O-CA 3.5Å; N67-E69 PolarHBondContact O-N 3.18Å; N67-E69 WeakPolarHBondContact OD1-CB 3.4Å; N67-E69 PolarHBondContact OD1-N 3.45Å; N67-E70 VanDerWaalsContact CG-OE2 3.3Å; N67-E70 PolarHBondContact N-OE2 3.15Å; N67-E70 PolarHBondContact ND2-OE2 3.12Å; N67-E70 PolarHBondContact O-N 3.21Å; N67-E70 PolarHBondContact OD1-N 3.42Å; N67-F71 WeakPolarHBondContact O-CB 3.5Å; N67-F71 PolarHBondContact O-N 3.06Å
68F98.5Very high98.1Very high65 Ų6558 Ų5829%0.28529%0.292SS..Hα-helixtrans-66.9-36.6-176.1-170.9-114.4000113.2I12 V13 Y16 F71 L72I12-F68 HydrophobicContact CG2-CE2 4.5Å; V13-F68 HydrophobicContact CG2-CE1 4.39Å; V13-F68 HydrophobicContact CG2-CE2 4.28Å; V13-F68 HydrophobicContact CG2-CZ 3.69Å; Y16-F68 AromaticContact CD1-CD2 3.72Å; Y16-F68 HydrophobicContact CD1-CD2 3.72Å; Y16-F68 HydrophobicContact CD1-CE2 4.46Å; Y16-F68 AromaticContact CD2-CD2 3.87Å; Y16-F68 HydrophobicContact CD2-CD2 3.87Å; Y16-F68 HydrophobicContact CE1-CB 4.13Å; Y16-F68 HydrophobicContact CE1-CD2 4.16Å; Y16-F68 HydrophobicContact CE2-CB 4.49Å; Y16-F68 HydrophobicContact CE2-CD2 4.29Å; Y16-F68 AromaticContact CG-CD2 3.58Å; Y16-F68 HydrophobicContact CG-CD2 3.58Å; Y16-F68 HydrophobicContact CG-CE2 4.11Å; Y16-F68 PolarHBondContact OH-N 3.12Å; F68-F71 HydrophobicContact CD2-CD1 4.01Å; F68-F71 AromaticContact CE2-CD1 3.93Å; F68-F71 HydrophobicContact CE2-CD1 3.93Å; F68-F71 HydrophobicContact CE2-CE1 4.35Å; F68-F71 WeakPolarHBondContact O-CB 3.37Å; F68-F71 PolarHBondContact O-N 2.9Å; F68-L72 HydrophobicContact CD1-CD1 4.15Å; F68-L72 HydrophobicContact CD1-CG 4.35Å; F68-L72 HydrophobicContact CE1-CD1 3.83Å; F68-L72 HydrophobicContact CE1-CD2 4.14Å; F68-L72 HydrophobicContact CE1-CG 4.04Å; F68-L72 HydrophobicContact CE2-CD2 4.43Å; F68-L72 HydrophobicContact CZ-CD1 4.42Å; F68-L72 HydrophobicContact CZ-CD2 3.88Å; F68-L72 HydrophobicContact CZ-CG 4.19Å; F68-L72 WeakPolarHBondContact O-CG 3.36Å; F68-L72 PolarHBondContact O-N 3.33Å
69E98.6Very high98Very high153 Ų15360 Ų6072%0.71531%0.312SS*.Hα-helixtrans-65.4-42.6178.6-60.9-179160.400110.9N67 L72 V73N67-E69 PolarHBondContact O-N 3.18Å; N67-E69 WeakPolarHBondContact OD1-CB 3.4Å; N67-E69 PolarHBondContact OD1-N 3.45Å; E69-L72 WeakPolarHBondContact O-CB 3.43Å; E69-L72 PolarHBondContact O-N 3.04Å; E69-V73 PolarHBondContact O-N 3.06Å
70E98.8Very high97.9Very high9 Ų962.6 Ų62.64%0.04233%0.329CS..Hα-helixtrans-65.1-40.1173.9-71171.1148.700111.8L58 I60 N61 V66 N67 L72 V73L58-E70 VanDerWaalsContact O-CB 3.23Å; L58-E70 WeakPolarHBondContact O-CB 3.24Å; L58-E70 VanDerWaalsContact O-CD 3.26Å; L58-E70 WeakPolarHBondContact O-CG 3.39Å; I60-E70 HydrophobicContact CB-CG 4.41Å; I60-E70 HydrophobicContact CD1-CG 4.26Å; I60-E70 HydrophobicContact CG1-CG 4.43Å; I60-E70 PolarHBondContact N-OE1 3.13Å; N61-E70 PolarHBondContact N-OE1 3.37Å; N61-E70 PolarHBondContact OD1-OE1 3.43Å; V66-E70 WeakPolarHBondContact CA-OE2 3.42Å; V66-E70 HydrophobicContact CG1-CB 3.77Å; N67-E70 VanDerWaalsContact CG-OE2 3.3Å; N67-E70 PolarHBondContact N-OE2 3.15Å; N67-E70 PolarHBondContact ND2-OE2 3.12Å; N67-E70 PolarHBondContact O-N 3.21Å; N67-E70 PolarHBondContact OD1-N 3.42Å; E70-L72 VanDerWaalsContact C-N 3.3Å; E70-L72 PolarHBondContact O-N 3.4Å; E70-V73 VanDerWaalsContact O-CB 3.23Å; E70-V73 WeakPolarHBondContact O-CB 3.3Å; E70-V73 PolarHBondContact O-N 3.36Å; E70-V73 VanDerWaalsContact O-N 3.09Å
71F98.6Very high97.7Very high2 Ų261.4 Ų61.41%0.00932%0.321CS..Hα-helixtrans-61.9-35.5173.1174-105.7000112.7I12 Y16 L29 L37 V66 N67 F68 V73 L74 M75I12-F71 HydrophobicContact CG2-CE1 3.86Å; Y16-F71 HydrophobicContact CD2-CB 3.81Å; Y16-F71 AromaticContact CD2-CD1 3.65Å; Y16-F71 HydrophobicContact CD2-CD1 3.65Å; Y16-F71 HydrophobicContact CD2-CD2 4.14Å; Y16-F71 HydrophobicContact CD2-CE1 4.22Å; Y16-F71 AromaticContact CD2-CG 3.59Å; Y16-F71 HydrophobicContact CD2-CG 3.59Å; Y16-F71 HydrophobicContact CE2-CB 3.81Å; Y16-F71 HydrophobicContact CE2-CD1 4.49Å; Y16-F71 HydrophobicContact CE2-CG 4.12Å; Y16-F71 HydrophobicContact CG-CD1 4.26Å; L29-F71 HydrophobicContact CD1-CD2 4.05Å; L37-F71 HydrophobicContact CD1-CD2 4.44Å; L37-F71 HydrophobicContact CD1-CE2 3.76Å; L37-F71 HydrophobicContact CD1-CZ 4.29Å; L37-F71 HydrophobicContact CD2-CE2 3.9Å; V66-F71 HydrophobicContact CG1-CB 4.1Å; N67-F71 WeakPolarHBondContact O-CB 3.5Å; N67-F71 PolarHBondContact O-N 3.06Å; F68-F71 HydrophobicContact CD2-CD1 4.01Å; F68-F71 AromaticContact CE2-CD1 3.93Å; F68-F71 HydrophobicContact CE2-CD1 3.93Å; F68-F71 HydrophobicContact CE2-CE1 4.35Å; F68-F71 WeakPolarHBondContact O-CB 3.37Å; F68-F71 PolarHBondContact O-N 2.9Å; F71-V73 PolarHBondContact O-N 3.32Å; F71-L74 HydrophobicContact CD2-CD2 4.35Å; F71-L74 HydrophobicContact CE2-CD2 4.17Å; F71-L74 WeakPolarHBondContact O-CA 3.35Å; F71-L74 VanDerWaalsContact O-CB 3.27Å; F71-L74 WeakPolarHBondContact O-CB 3.38Å; F71-L74 PolarHBondContact O-N 2.98Å; F71-M75 HydrophobicContact CD1-CG 4.32Å; F71-M75 HydrophobicContact CE1-CE 4.18Å; F71-M75 HydrophobicContact CE1-CG 3.89Å; F71-M75 HydrophobicContact CE1-SD 4.08Å; F71-M75 HydrophobicContact CE2-CE 3.76Å; F71-M75 HydrophobicContact CZ-CE 3.52Å; F71-M75 HydrophobicContact CZ-CG 4.2Å; F71-M75 HydrophobicContact CZ-SD 3.89Å; F71-M75 PolarHBondContact O-N 3.42Å
72L98.4Very high97.5Very high65 Ų6560.1 Ų60.134%0.3432%0.322SS..Hα-helixtrans-63.5-25.2175.1-70.7177.3000112.5I12 F68 E69 E70 L74 M75 I76I12-L72 HydrophobicContact CG2-CD2 4.36Å; F68-L72 HydrophobicContact CD1-CD1 4.15Å; F68-L72 HydrophobicContact CD1-CG 4.35Å; F68-L72 HydrophobicContact CE1-CD1 3.83Å; F68-L72 HydrophobicContact CE1-CD2 4.14Å; F68-L72 HydrophobicContact CE1-CG 4.04Å; F68-L72 HydrophobicContact CE2-CD2 4.43Å; F68-L72 HydrophobicContact CZ-CD1 4.42Å; F68-L72 HydrophobicContact CZ-CD2 3.88Å; F68-L72 HydrophobicContact CZ-CG 4.19Å; F68-L72 WeakPolarHBondContact O-CG 3.36Å; F68-L72 PolarHBondContact O-N 3.33Å; E69-L72 WeakPolarHBondContact O-CB 3.43Å; E69-L72 PolarHBondContact O-N 3.04Å; E70-L72 VanDerWaalsContact C-N 3.3Å; E70-L72 PolarHBondContact O-N 3.4Å; L72-L74 VanDerWaalsContact C-N 3.28Å; L72-L74 PolarHBondContact O-N 2.79Å; L72-M75 HydrophobicContact CD2-CB 4.5Å; L72-M75 HydrophobicContact CD2-CG 4.3Å; L72-M75 PolarHBondContact O-N 3.24Å; L72-M75 VanDerWaalsContact O-N 3.15Å; L72-I76 WeakPolarHBondContact O-CG1 3.38Å; L72-I76 PolarHBondContact O-N 3.42Å
73V98.2Very high97.4Very high48 Ų4858 Ų5829%0.29131%0.312SS..Hα-helixtrans-61.7-38.3171.2-179.10000111.1L58 I60 E69 E70 F71 I76 K77L58-V73 HydrophobicContact CD2-CB 4.02Å; L58-V73 HydrophobicContact CD2-CG1 4.14Å; I60-V73 HydrophobicContact CD1-CG2 4.33Å; E69-V73 PolarHBondContact O-N 3.06Å; E70-V73 VanDerWaalsContact O-CB 3.23Å; E70-V73 WeakPolarHBondContact O-CB 3.3Å; E70-V73 PolarHBondContact O-N 3.36Å; E70-V73 VanDerWaalsContact O-N 3.09Å; F71-V73 PolarHBondContact O-N 3.32Å; V73-I76 PolarHBondContact O-N 2.81Å; V73-K77 HydrophobicContact CG1-CD 4.49Å; V73-K77 WeakPolarHBondContact O-CG 3.49Å; V73-K77 PolarHBondContact O-N 2.71Å; V73-K77 VanDerWaalsContact O-N 3.1Å
74L97.8Very high97.2Very high0 Ų059.4 Ų59.40%031%0.314CS..Hα-helixtrans-64.1-44.7172176.360.9000111.3V38 Y45 L54 L58 F71 L72 I76 K77 I78V38-L74 HydrophobicContact CG1-CD2 3.81Å; Y45-L74 HydrophobicContact CD1-CD1 4.28Å; Y45-L74 HydrophobicContact CE1-CD1 3.52Å; L54-L74 HydrophobicContact CD1-CD1 4.18Å; L54-L74 HydrophobicContact CD2-CD1 3.95Å; L54-L74 HydrophobicContact CD2-CD2 4.46Å; L58-L74 HydrophobicContact CD1-CB 3.94Å; L58-L74 HydrophobicContact CD1-CD2 4.32Å; L58-L74 HydrophobicContact CD2-CB 4.1Å; F71-L74 HydrophobicContact CD2-CD2 4.35Å; F71-L74 HydrophobicContact CE2-CD2 4.17Å; F71-L74 WeakPolarHBondContact O-CA 3.35Å; F71-L74 VanDerWaalsContact O-CB 3.27Å; F71-L74 WeakPolarHBondContact O-CB 3.38Å; F71-L74 PolarHBondContact O-N 2.98Å; L72-L74 VanDerWaalsContact C-N 3.28Å; L72-L74 PolarHBondContact O-N 2.79Å; L74-I76 VanDerWaalsContact C-N 3.3Å; L74-I76 PolarHBondContact O-N 3.48Å; L74-K77 PolarHBondContact O-N 3.23Å; L74-K77 VanDerWaalsContact O-N 3.15Å; L74-I78 HydrophobicContact CD1-CD1 3.86Å; L74-I78 HydrophobicContact CD1-CG1 4.04Å; L74-I78 HydrophobicContact CD2-CD1 4.48Å; L74-I78 HydrophobicContact CG-CD1 3.87Å; L74-I78 HydrophobicContact CG-CG1 4.4Å; L74-I78 WeakPolarHBondContact O-CG1 3.43Å; L74-I78 PolarHBondContact O-N 2.89Å
75M98.1Very high96.9Very high42 Ų4258 Ų5821%0.20730%0.304CS..Hα-helixtrans-60.2-40.7178.4-63.7-60.396.100111.9I12 F71 L72 I78 G79I12-M75 HydrophobicContact CG1-SD 4.49Å; I12-M75 HydrophobicContact CG2-CG 3.94Å; I12-M75 HydrophobicContact CG2-SD 4.1Å; F71-M75 HydrophobicContact CD1-CG 4.32Å; F71-M75 HydrophobicContact CE1-CE 4.18Å; F71-M75 HydrophobicContact CE1-CG 3.89Å; F71-M75 HydrophobicContact CE1-SD 4.08Å; F71-M75 HydrophobicContact CE2-CE 3.76Å; F71-M75 HydrophobicContact CZ-CE 3.52Å; F71-M75 HydrophobicContact CZ-CG 4.2Å; F71-M75 HydrophobicContact CZ-SD 3.89Å; F71-M75 PolarHBondContact O-N 3.42Å; L72-M75 HydrophobicContact CD2-CB 4.5Å; L72-M75 HydrophobicContact CD2-CG 4.3Å; L72-M75 PolarHBondContact O-N 3.24Å; L72-M75 VanDerWaalsContact O-N 3.15Å; M75-I78 HydrophobicContact CE-CD1 3.88Å; M75-I78 PolarHBondContact O-N 2.94Å; M75-G79 PolarHBondContact O-N 3.23Å
76I98Very high96.7Very high113 Ų11361.7 Ų61.758%0.57933%0.329SS*.Hα-helixtrans-60.7-48174.1-68.5164000110.5L72 V73 L74 I78 G79 V80L72-I76 WeakPolarHBondContact O-CG1 3.38Å; L72-I76 PolarHBondContact O-N 3.42Å; V73-I76 PolarHBondContact O-N 2.81Å; L74-I76 VanDerWaalsContact C-N 3.3Å; L74-I76 PolarHBondContact O-N 3.48Å; I76-I78 PolarHBondContact O-N 2.92Å; I76-G79 PolarHBondContact O-N 2.78Å; I76-V80 HydrophobicContact CG2-CG2 4.41Å; I76-V80 WeakPolarHBondContact O-CB 3.45Å; I76-V80 VanDerWaalsContact O-CG2 3.28Å; I76-V80 WeakPolarHBondContact O-CG2 3.43Å; I76-V80 PolarHBondContact O-N 2.58Å
77K96.3Very high96.4Very high70 Ų7067.9 Ų67.930%0.30436%0.358SS..Hα-helixtrans-60.6-44.2179.1-71.7168.5-173-79.70112E57 V73 L74 E81E57-K77 WeakPolarHBondContact OE1-CE 3.23Å; E57-K77 IonicContact OE1-NZ 3.88Å; E57-K77 PolarHBondContact OE1-NZ 3.1Å; V73-K77 HydrophobicContact CG1-CD 4.49Å; V73-K77 WeakPolarHBondContact O-CG 3.49Å; V73-K77 PolarHBondContact O-N 2.71Å; V73-K77 VanDerWaalsContact O-N 3.1Å; L74-K77 PolarHBondContact O-N 3.23Å; L74-K77 VanDerWaalsContact O-N 3.15Å; K77-E81 PolarHBondContact O-N 3.04Å; K77-E81 VanDerWaalsContact O-N 3.09Å
78I96Very high95.9Very high39 Ų3972.1 Ų72.120%0.237%0.374CS..Hα-helixtrans-65.2-46.4177.9-67.4176.3000110.6C42 Y45 L74 M75 I76 V80 E81 A82C42-I78 HydrophobicContact CB-CD1 4.18Å; Y45-I78 HydrophobicContact CD1-CD1 4.01Å; Y45-I78 HydrophobicContact CD1-CG1 3.82Å; Y45-I78 HydrophobicContact CD2-CB 4.49Å; Y45-I78 HydrophobicContact CD2-CG1 3.68Å; Y45-I78 HydrophobicContact CE1-CD1 4.34Å; Y45-I78 HydrophobicContact CE1-CG1 3.92Å; Y45-I78 HydrophobicContact CE2-CG1 3.77Å; Y45-I78 HydrophobicContact CG-CD1 4.15Å; Y45-I78 HydrophobicContact CG-CG1 3.7Å; L74-I78 HydrophobicContact CD1-CD1 3.86Å; L74-I78 HydrophobicContact CD1-CG1 4.04Å; L74-I78 HydrophobicContact CD2-CD1 4.48Å; L74-I78 HydrophobicContact CG-CD1 3.87Å; L74-I78 HydrophobicContact CG-CG1 4.4Å; L74-I78 WeakPolarHBondContact O-CG1 3.43Å; L74-I78 PolarHBondContact O-N 2.89Å; M75-I78 HydrophobicContact CE-CD1 3.88Å; M75-I78 PolarHBondContact O-N 2.94Å; I76-I78 PolarHBondContact O-N 2.92Å; I78-V80 VanDerWaalsContact C-N 3.35Å; I78-V80 PolarHBondContact O-N 3.41Å; I78-E81 PolarHBondContact O-N 2.98Å; I78-A82 WeakPolarHBondContact O-CB 3.36Å; I78-A82 PolarHBondContact O-N 3.48Å
79G96.5Very high93.9Very high41 Ų4181.8 Ų81.842%0.42342%0.421SS..Hα-helixtrans-61.4-41.7179.400000112.7M75 I76 A82 H83M75-G79 PolarHBondContact O-N 3.23Å; I76-G79 PolarHBondContact O-N 2.78Å; G79-A82 PolarHBondContact O-N 3.42Å; G79-H83 WeakPolarHBondContact O-CB 3.19Å; G79-H83 PolarHBondContact O-N 3.38Å
80V96.4Very high93.7Very high72 Ų7278.3 Ų78.344%0.43641%0.406SS..Hα-helixtrans-63.5-42.1175169.90000111.4I76 I78 K84I76-V80 HydrophobicContact CG2-CG2 4.41Å; I76-V80 WeakPolarHBondContact O-CB 3.45Å; I76-V80 VanDerWaalsContact O-CG2 3.28Å; I76-V80 WeakPolarHBondContact O-CG2 3.43Å; I76-V80 PolarHBondContact O-N 2.58Å; I78-V80 VanDerWaalsContact C-N 3.35Å; I78-V80 PolarHBondContact O-N 3.41Å; V80-K84 HydrophobicContact CG1-CD 4.5Å; V80-K84 WeakPolarHBondContact O-CG 3.15Å; V80-K84 PolarHBondContact O-N 2.63Å; V80-K84 VanDerWaalsContact O-N 3.09Å
81E94.4Very high93.4Very high82 Ų8281.9 Ų81.938%0.38343%0.425SS..Hα-helixtrans-67.1-46.9177.3-166.371177.600111.3K77 I78 H83 K84 E85K77-E81 PolarHBondContact O-N 3.04Å; K77-E81 VanDerWaalsContact O-N 3.09Å; I78-E81 PolarHBondContact O-N 2.98Å; E81-H83 VanDerWaalsContact C-N 3.3Å; E81-H83 PolarHBondContact O-N 2.69Å; E81-K84 WeakPolarHBondContact O-CA 3.44Å; E81-K84 WeakPolarHBondContact O-CB 3.27Å; E81-K84 PolarHBondContact O-N 3.13Å; E81-E85 WeakPolarHBondContact O-CG 3.36Å; E81-E85 PolarHBondContact O-N 3.02Å
82A94Very high93.2Very high57 Ų5786.3 Ų86.347%0.47145%0.448SS..Hα-helixtrans-58.7-41.4177.700000112I78 G79 K84 E85 S86I78-A82 WeakPolarHBondContact O-CB 3.36Å; I78-A82 PolarHBondContact O-N 3.48Å; G79-A82 PolarHBondContact O-N 3.42Å; A82-K84 VanDerWaalsContact C-N 3.34Å; A82-K84 PolarHBondContact O-N 3.31Å; A82-E85 PolarHBondContact O-N 3.45Å; A82-S86 PolarHBondContact O-N 3.09Å
83H95.9Very high92.8Very high117 Ų11787.6 Ų87.654%0.54245%0.454SS..Hα-helixtrans-63.9-37173.5174.9-96.7000112.4G79 E81 S86 H87G79-H83 WeakPolarHBondContact O-CB 3.19Å; G79-H83 PolarHBondContact O-N 3.38Å; E81-H83 VanDerWaalsContact C-N 3.3Å; E81-H83 PolarHBondContact O-N 2.69Å; H83-S86 PolarHBondContact O-OG 3.39Å; H83-H87 AromaticContact CD2-NE2 3.61Å; H83-H87 AromaticContact CE1-CD2 3.83Å; H83-H87 AromaticContact CE1-NE2 3.32Å; H83-H87 PolarHBondContact CE1-NE2 3.03Å; H83-H87 VanDerWaalsContact CE1-NE2 3.32Å; H83-H87 AromaticContact ND1-NE2 3.99Å; H83-H87 AromaticContact NE2-CD2 3.94Å; H83-H87 AromaticContact NE2-NE2 3.02Å; H83-H87 PolarHBondContact NE2-NE2 3.05Å; H83-H87 PolarHBondContact O-CD2 3.14Å; H83-H87 PolarHBondContact O-NE2 3Å
84K94.2Very high92.5Very high113 Ų11390.1 Ų90.149%0.49147%0.465SS..Hα-helixtrans-66.6-42.9173.8-71.3170.1-174.1171.20111.6V80 E81 A82 S86 H87V80-K84 HydrophobicContact CG1-CD 4.5Å; V80-K84 WeakPolarHBondContact O-CG 3.15Å; V80-K84 PolarHBondContact O-N 2.63Å; V80-K84 VanDerWaalsContact O-N 3.09Å; E81-K84 WeakPolarHBondContact O-CA 3.44Å; E81-K84 WeakPolarHBondContact O-CB 3.27Å; E81-K84 PolarHBondContact O-N 3.13Å; A82-K84 VanDerWaalsContact C-N 3.34Å; A82-K84 PolarHBondContact O-N 3.31Å; K84-S86 VanDerWaalsContact C-N 3.29Å; K84-S86 PolarHBondContact O-N 3.08Å; K84-H87 PolarHBondContact O-N 3.27Å
85E91.4Very high92.2Very high83 Ų8396.1 Ų96.139%0.38850%0.496SS..Hα-helixtrans-63.5-34.1178.2-63.7-47.9111.100112.3E81 A82 H87 K88E81-E85 WeakPolarHBondContact O-CG 3.36Å; E81-E85 PolarHBondContact O-N 3.02Å; A82-E85 PolarHBondContact O-N 3.45Å; E85-H87 PolarHBondContact O-N 2.76Å; E85-H87 VanDerWaalsContact O-N 3.08Å; E85-K88 VanDerWaalsContact CD-CE 3.48Å; E85-K88 PolarHBondContact O-N 3.24Å; E85-K88 WeakPolarHBondContact OE1-CE 3.35Å; E85-K88 IonicContact OE1-NZ 3.92Å; E85-K88 PolarHBondContact OE1-NZ 2.88Å; E85-K88 WeakPolarHBondContact OE2-CD 3.37Å; E85-K88 WeakPolarHBondContact OE2-CE 3.14Å; E85-K88 IonicContact OE2-NZ 2.58Å; E85-K88 PolarHBondContact OE2-NZ 2.73Å
86S93.6Very high91.7Very high85 Ų8599.9 Ų99.959%0.59452%0.516SS*.THydrogen-bonded Turntrans-65.5-12.4-179.5660000114.5A82 H83 K84A82-S86 PolarHBondContact O-N 3.09Å; H83-S86 PolarHBondContact O-OG 3.39Å; K84-S86 VanDerWaalsContact C-N 3.29Å; K84-S86 PolarHBondContact O-N 3.08Å
87H92.9Very high91.3Very high130 Ų13098.9 Ų98.960%0.60251%0.511SS*.THydrogen-bonded Turntrans-104.72.1176.7-58.9-60.2000113.4H83 K84 E85H83-H87 AromaticContact CD2-NE2 3.61Å; H83-H87 AromaticContact CE1-CD2 3.83Å; H83-H87 AromaticContact CE1-NE2 3.32Å; H83-H87 PolarHBondContact CE1-NE2 3.03Å; H83-H87 VanDerWaalsContact CE1-NE2 3.32Å; H83-H87 AromaticContact ND1-NE2 3.99Å; H83-H87 AromaticContact NE2-CD2 3.94Å; H83-H87 AromaticContact NE2-NE2 3.02Å; H83-H87 PolarHBondContact NE2-NE2 3.05Å; H83-H87 PolarHBondContact O-CD2 3.14Å; H83-H87 PolarHBondContact O-NE2 3Å; K84-H87 PolarHBondContact O-N 3.27Å; E85-H87 PolarHBondContact O-N 2.76Å; E85-H87 VanDerWaalsContact O-N 3.08Å
88K87.2Confident90.8Very high128 Ų128101.3 Ų101.356%0.55753%0.529SS*.  trans-81.3126.2176.3-66.7-173.5-175.1171.40109.7E85E85-K88 VanDerWaalsContact CD-CE 3.48Å; E85-K88 PolarHBondContact O-N 3.24Å; E85-K88 WeakPolarHBondContact OE1-CE 3.35Å; E85-K88 IonicContact OE1-NZ 3.92Å; E85-K88 PolarHBondContact OE1-NZ 2.88Å; E85-K88 WeakPolarHBondContact OE2-CD 3.37Å; E85-K88 WeakPolarHBondContact OE2-CE 3.14Å; E85-K88 IonicContact OE2-NZ 2.58Å; E85-K88 PolarHBondContact OE2-NZ 2.73Å
89E57.6Low90.4Very high269 Ų269107 Ų107100%1.25756%0.559SS**  trans-71.10170.2-65.1-175.9166.500112

Retrieved 89 of 89 residues in 66.8 ms (Link to these results)

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