A0A078K598_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A078K598, Species HUMAN (Homo sapiens, Human), Gene HLA-DRB1, 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
1R84.1Confident95.8Very high282 Ų28289.5 Ų89.5100%1.06443%0.429SS*.  0130.60175.6178.2177-179.6-0106.8
2F91.8Very high95.8Very high134 Ų13487.8 Ų87.859%0.58842%0.418SS*.  trans-78.4140.3175.3-179.8-90.8000110.6E4 H27 N28F2-E4 HydrophobicContact CE1-CB 3.8Å; F2-E4 HydrophobicContact CZ-CB 4.25Å; F2-H27 AromaticContact CE2-CE1 3.06Å; F2-H27 WeakPolarHBondContact CE2-CE1 3.44Å; F2-H27 AromaticContact CE2-ND1 3.76Å; F2-H27 AromaticContact CE2-NE2 3.7Å; F2-H27 AromaticContact CZ-CE1 3.51Å; F2-H27 AromaticContact CZ-ND1 3.8Å; F2-N28 WeakPolarHBondContact CA-OD1 3.31Å
3L96Very high95.8Very high76 Ų7688.5 Ų88.540%0.39842%0.419SS..  trans-138.8125.9173.6179.268.1000109.6Y5 N28L3-Y5 HydrophobicContact CD2-CD1 3.89Å; L3-Y5 HydrophobicContact CD2-CE1 4.04Å; L3-Y5 HydrophobicContact CG-CD1 3.95Å; L3-N28 PolarHBondContact N-OD1 2.99Å; L3-N28 PolarHBondContact O-N 2.87Å
4E96Very high95.6Very high85 Ų8592.1 Ų92.140%0.39744%0.442SS..EExtended strand (participates in β ladder)trans-121.1132.5168.5-170.771.7-147.400107.4F2 F26 H27F2-E4 HydrophobicContact CE1-CB 3.8Å; F2-E4 HydrophobicContact CZ-CB 4.25Å; E4-F26 WeakPolarHBondContact CA-O 3.39Å; E4-F26 VanDerWaalsContact CD-O 3.28Å; E4-H27 IonicContact OE2-CE1 3.25Å; E4-H27 IonicContact OE2-CG 3.68Å; E4-H27 IonicContact OE2-ND1 2.85Å; E4-H27 PolarHBondContact OE2-ND1 3.03Å
5Y97.2Very high95.2Very high87 Ų8787.9 Ų87.934%0.34143%0.432SS..EExtended strand (participates in β ladder)trans-153.3161.4173.770-81.5000110.9L3 T7 F26L3-Y5 HydrophobicContact CD2-CD1 3.89Å; L3-Y5 HydrophobicContact CD2-CE1 4.04Å; L3-Y5 HydrophobicContact CG-CD1 3.95Å; Y5-T7 HydrophobicContact CD2-CG2 4.17Å; Y5-T7 HydrophobicContact CE2-CG2 4.03Å; Y5-F26 HydrophobicContact CD1-CB 3.78Å; Y5-F26 HydrophobicContact CD2-CB 4.31Å; Y5-F26 AromaticContact CD2-CD2 3.82Å; Y5-F26 HydrophobicContact CD2-CD2 3.82Å; Y5-F26 HydrophobicContact CD2-CE2 4.48Å; Y5-F26 HydrophobicContact CD2-CG 4.3Å; Y5-F26 HydrophobicContact CE1-CB 3.41Å; Y5-F26 VanDerWaalsContact CE1-CB 3.41Å; Y5-F26 HydrophobicContact CE1-CD2 4.39Å; Y5-F26 AromaticContact CE1-CG 3.92Å; Y5-F26 HydrophobicContact CE1-CG 3.92Å; Y5-F26 HydrophobicContact CE2-CB 3.96Å; Y5-F26 HydrophobicContact CE2-CD1 4.35Å; Y5-F26 AromaticContact CE2-CD2 3.33Å; Y5-F26 HydrophobicContact CE2-CD2 3.33Å; Y5-F26 AromaticContact CE2-CE2 3.8Å; Y5-F26 HydrophobicContact CE2-CE2 3.8Å; Y5-F26 AromaticContact CE2-CG 3.65Å; Y5-F26 HydrophobicContact CE2-CG 3.65Å; Y5-F26 HydrophobicContact CE2-CZ 4.46Å; Y5-F26 HydrophobicContact CG-CB 4.22Å; Y5-F26 HydrophobicContact CG-CD2 4.5Å; Y5-F26 VanDerWaalsContact CZ-CB 3.5Å; Y5-F26 AromaticContact CZ-CD1 3.89Å; Y5-F26 AromaticContact CZ-CD2 3.67Å; Y5-F26 AromaticContact CZ-CG 3.42Å; Y5-F26 VanDerWaalsContact CZ-CG 3.42Å; Y5-F26 PolarHBondContact N-O 3.04Å; Y5-F26 VanDerWaalsContact N-O 3.13Å; Y5-F26 PolarHBondContact O-N 2.92Å; Y5-F26 WeakPolarHBondContact OH-CD1 3.25Å; Y5-F26 WeakPolarHBondContact OH-CG 3.14Å
6S97.6Very high95.2Very high66 Ų6685.9 Ų85.946%0.46243%0.427SS..EExtended strand (participates in β ladder)trans-124.5161.3172.360.60000111.2R24S6-R24 CarbonylContact C-O 3.57Å; S6-R24 WeakPolarHBondContact CA-O 3.45Å; S6-R24 VanDerWaalsContact CB-O 3.28Å; S6-R24 WeakPolarHBondContact CB-O 3.45Å
7T98.4Very high95.2Very high39 Ų3989.6 Ų89.624%0.23944%0.442CS..EExtended strand (participates in β ladder)trans-133.3132.4172.761.30000109.7Y5 E9 D23 R24 F26Y5-T7 HydrophobicContact CD2-CG2 4.17Å; Y5-T7 HydrophobicContact CE2-CG2 4.03Å; T7-E9 PolarHBondContact OG1-OE1 3.19Å; T7-D23 WeakPolarHBondContact O-CA 3.4Å; T7-R24 PolarHBondContact N-O 3.14Å; T7-R24 PolarHBondContact O-N 2.91Å; T7-F26 HydrophobicContact CG2-CE2 3.94Å
8S98.1Very high95.3Very high63 Ų6392.6 Ų92.644%0.44145%0.448SS..EExtended strand (participates in β ladder)trans-111.2105171.2-45.50000108.2L22 D23S8-L22 CarbonylContact C-O 3.57Å; S8-L22 WeakPolarHBondContact CA-O 3.49Å; S8-D23 PolarHBondContact OG-OD1 3.39Å
9E98.4Very high95.5Very high49 Ų4988.1 Ų88.123%0.22943%0.427CS..EExtended strand (participates in β ladder)trans-109136.9-170-49.4175.3-160.300110.8T7 H11 F21 L22 R24T7-E9 PolarHBondContact OG1-OE1 3.19Å; E9-H11 IonicContact OE2-CD2 3.4Å; E9-H11 IonicContact OE2-CE1 2.64Å; E9-H11 IonicContact OE2-NE2 3.4Å; E9-H11 PolarHBondContact OE2-NE2 2.92Å; E9-F21 WeakPolarHBondContact O-CA 3.39Å; E9-F21 WeakPolarHBondContact O-CD2 3.22Å; E9-L22 HydrophobicContact CB-CB 4.22Å; E9-L22 PolarHBondContact N-O 3.07Å; E9-L22 PolarHBondContact O-N 3.02Å; E9-R24 VanDerWaalsContact OE1-CD 3.3Å; E9-R24 WeakPolarHBondContact OE1-CD 3.5Å; E9-R24 IonicContact OE1-CZ 3.46Å; E9-R24 IonicContact OE1-NH1 2.82Å; E9-R24 PolarHBondContact OE1-NH1 2.99Å
10C98.3Very high95.6Very high35 Ų3587.3 Ų87.324%0.23642%0.419CS..EExtended strand (participates in β ladder)trans-116.4116.1171.8-64.40000109.6F12 C74C10-F12 HydrophobicContact CB-CD2 4.31Å; C10-F12 HydrophobicContact CB-CE2 3.42Å; C10-F12 VanDerWaalsContact CB-CE2 3.42Å; C10-F12 HydrophobicContact CB-CZ 3.56Å; C10-F12 WeakPolarHBondContact O-CD2 3.38Å; C10-F12 WeakPolarHBondContact O-CE2 3.17Å; C10-C74 HydrophobicContact CB-CB 3.67Å; C10-C74 WeakPolarHBondContact CB-SG 3.29Å; C10-C74 WeakPolarHBondContact SG-CA 3.21Å; C10-C74 WeakPolarHBondContact SG-CB 3.16Å; C10-C74 CovalentContact SG-SG 2.04Å; C10-C74 PolarHBondContact SG-SG 3.18Å
11H97.7Very high95.8Very high69 Ų6983.5 Ų83.532%0.31940%0.4SS..EExtended strand (participates in β ladder)trans-102.8115.2178.8-67.1-100.2000109.6E9 F13 V19 R20E9-H11 IonicContact OE2-CD2 3.4Å; E9-H11 IonicContact OE2-CE1 2.64Å; E9-H11 IonicContact OE2-NE2 3.4Å; E9-H11 PolarHBondContact OE2-NE2 2.92Å; H11-F13 HydrophobicContact CB-CE2 3.96Å; H11-F13 HydrophobicContact CB-CZ 4.21Å; H11-V19 WeakPolarHBondContact O-CA 3.29Å; H11-R20 HydrophobicContact CB-CB 4.29Å; H11-R20 PolarHBondContact N-O 3.1Å; H11-R20 PolarHBondContact O-N 2.9Å
12F96.3Very high96.5Very high69 Ų6970.6 Ų70.630%0.30335%0.352SS..EExtended strand (participates in β ladder)trans-104.3125.7-174.9-62.7-83.1000110.7C10 G15 T16 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.31Å; C10-F12 HydrophobicContact CB-CE2 3.42Å; C10-F12 VanDerWaalsContact CB-CE2 3.42Å; C10-F12 HydrophobicContact CB-CZ 3.56Å; C10-F12 WeakPolarHBondContact O-CD2 3.38Å; C10-F12 WeakPolarHBondContact O-CE2 3.17Å; F12-G15 WeakPolarHBondContact CB-O 3.22Å; F12-T16 HydrophobicContact CD1-CG2 4.42Å; F12-V19 HydrophobicContact CD1-CB 4.5Å; F12-V19 HydrophobicContact CD1-CG1 4.04Å; F12-V19 HydrophobicContact CD1-CG2 3.75Å; F12-V19 HydrophobicContact CE1-CG1 3.84Å; F12-V19 HydrophobicContact CE1-CG2 4.05Å; F12-C74 HydrophobicContact CE1-CB 4.17Å; F12-C74 HydrophobicContact CZ-CB 3.98Å; F12-C74 WeakPolarHBondContact CZ-O 3.5Å; F12-Y78 HydrophobicContact CB-CE2 4.31Å; F12-Y78 AromaticContact CD1-CD2 3.54Å; F12-Y78 HydrophobicContact CD1-CD2 3.54Å; F12-Y78 HydrophobicContact CD1-CE2 4.09Å; F12-Y78 HydrophobicContact CD1-CG 4.08Å; F12-Y78 AromaticContact CD2-CD2 3.89Å; F12-Y78 HydrophobicContact CD2-CD2 3.89Å; F12-Y78 HydrophobicContact CD2-CE2 4.34Å; F12-Y78 AromaticContact CE1-CD2 3.59Å; F12-Y78 HydrophobicContact CE1-CD2 3.59Å; F12-Y78 AromaticContact CE1-CG 3.83Å; F12-Y78 HydrophobicContact CE1-CG 3.83Å; F12-Y78 AromaticContact CE2-CD2 3.91Å; F12-Y78 HydrophobicContact CE2-CD2 3.91Å; F12-Y78 AromaticContact CG-CD2 3.72Å; F12-Y78 HydrophobicContact CG-CD2 3.72Å; F12-Y78 AromaticContact CG-CE2 3.99Å; F12-Y78 HydrophobicContact CG-CE2 3.99Å; F12-Y78 AromaticContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CG 4.18Å
13F95.4Very high96.8Very high97 Ų9764.4 Ų64.443%0.42533%0.326SS..EExtended strand (participates in β ladder)trans-119.2127177.1-55.2-87000109.4H11 G15 R18 R20H11-F13 HydrophobicContact CB-CE2 3.96Å; H11-F13 HydrophobicContact CB-CZ 4.21Å; F13-G15 PolarHBondContact O-N 3.11Å; F13-R18 HydrophobicContact CB-CB 4.23Å; F13-R18 HydrophobicContact CD2-CB 4.48Å; F13-R18 HydrophobicContact CD2-CG 4.22Å; F13-R18 PolarHBondContact N-O 3.36Å; F13-R18 PolarHBondContact O-N 3.09Å; F13-R20 HydrophobicContact CE2-CB 4.49Å
14N92.8Very high96.9Very high139 Ų13963.3 Ų63.374%0.74332%0.316SS*.THydrogen-bonded Turntrans5154.2-175.1-60.2-23.5000112.3T16 E17N14-T16 PolarHBondContact O-N 3.12Å; N14-E17 HydrophobicContact CB-CB 4.3Å; N14-E17 WeakPolarHBondContact CB-OE2 3.31Å; N14-E17 PolarHBondContact ND2-OE2 3.39Å
15G90.4Very high97.1Very high28 Ų2862 Ų6229%0.28931%0.308SS..THydrogen-bonded Turntrans71.1-124.8-170.600000110.5F12 F13F12-G15 WeakPolarHBondContact CB-O 3.22Å; F13-G15 PolarHBondContact O-N 3.11Å
16T95.3Very high97.1Very high57 Ų5758.5 Ų58.535%0.3529%0.294SS..THydrogen-bonded Turntrans-103.911.1-178.259.50000113.8F12 N14 R75 Y78F12-T16 HydrophobicContact CD1-CG2 4.42Å; N14-T16 PolarHBondContact O-N 3.12Å; T16-R75 HydrophobicContact CG2-CG 4.46Å; T16-R75 PolarHBondContact O-NE 2.77Å; T16-Y78 HydrophobicContact CG2-CD1 3.36Å; T16-Y78 HydrophobicContact CG2-CD2 4.5Å; T16-Y78 HydrophobicContact CG2-CE1 3.75Å; T16-Y78 HydrophobicContact CG2-CG 3.79Å
17E94.9Very high97.1Very high148 Ų14857.8 Ų57.869%0.69228%0.284SS*.THydrogen-bonded Turntrans-58.3-52.9179.4-176-175.3-17800110.6N14N14-E17 HydrophobicContact CB-CB 4.3Å; N14-E17 WeakPolarHBondContact CB-OE2 3.31Å; N14-E17 PolarHBondContact ND2-OE2 3.39Å
18R97.4Very high96.9Very high143 Ų14359.3 Ų59.354%0.5429%0.29SS..EExtended strand (participates in β ladder)trans-122.2126.7170.4-179.2179.6177.7-174.1-1.3109.5F13 D38F13-R18 HydrophobicContact CB-CB 4.23Å; F13-R18 HydrophobicContact CD2-CB 4.48Å; F13-R18 HydrophobicContact CD2-CG 4.22Å; F13-R18 PolarHBondContact N-O 3.36Å; F13-R18 PolarHBondContact O-N 3.09Å; R18-D38 IonicContact CZ-OD2 2.62Å; R18-D38 IonicContact NH2-OD2 3.18Å; R18-D38 PolarHBondContact NH2-OD2 3.31Å
19V98.3Very high96.7Very high8 Ų863.8 Ų63.85%0.04831%0.305CS..EExtended strand (participates in β ladder)trans-127.6131.5179.5-176.50000107.8H11 F12 V70 C74 R75H11-V19 WeakPolarHBondContact O-CA 3.29Å; F12-V19 HydrophobicContact CD1-CB 4.5Å; F12-V19 HydrophobicContact CD1-CG1 4.04Å; F12-V19 HydrophobicContact CD1-CG2 3.75Å; F12-V19 HydrophobicContact CE1-CG1 3.84Å; F12-V19 HydrophobicContact CE1-CG2 4.05Å; V19-V70 HydrophobicContact CB-CG1 3.71Å; V19-V70 HydrophobicContact CG1-CG1 3.89Å; V19-V70 WeakPolarHBondContact O-CG1 3.45Å; V19-C74 HydrophobicContact CG1-CB 3.52Å; V19-R75 HydrophobicContact CG2-CG 3.93Å
20R98.6Very high96.7Very high71 Ų7167.1 Ų67.127%0.26832%0.32SS..EExtended strand (participates in β ladder)trans-118.3127.6174.5177.8-179.3178.1-154.74.4109.3H11 F13 L22 D36 S37H11-R20 HydrophobicContact CB-CB 4.29Å; H11-R20 PolarHBondContact N-O 3.1Å; H11-R20 PolarHBondContact O-N 2.9Å; F13-R20 HydrophobicContact CE2-CB 4.49Å; R20-L22 HydrophobicContact CG-CD2 4.39Å; R20-D36 IonicContact CZ-OD1 2.86Å; R20-D36 IonicContact CZ-OD2 2.87Å; R20-D36 IonicContact NE-OD1 2.79Å; R20-D36 PolarHBondContact NE-OD1 3.34Å; R20-D36 IonicContact NE-OD2 2.84Å; R20-D36 PolarHBondContact NE-OD2 3.45Å; R20-D36 IonicContact NH2-OD1 2.98Å; R20-D36 IonicContact NH2-OD2 3.94Å; R20-D36 PolarHBondContact NH2-OD2 3.32Å; R20-S37 WeakPolarHBondContact CA-OG 3.43Å
21F98.8Very high96.7Very high8 Ų866.6 Ų66.64%0.03531%0.314CS..EExtended strand (participates in β ladder)trans-103.5133.7175.7176-101000110E9 D23 F35 S37 E66 A69 V70 Y73 C74E9-F21 WeakPolarHBondContact O-CA 3.39Å; E9-F21 WeakPolarHBondContact O-CD2 3.22Å; F21-D23 HydrophobicContact CE1-CB 3.81Å; F21-D23 HydrophobicContact CZ-CB 3.96Å; F21-F35 HydrophobicContact CD1-CD1 4.01Å; F21-F35 HydrophobicContact CD1-CE1 4.19Å; F21-F35 HydrophobicContact CE1-CD1 4.23Å; F21-S37 PolarHBondContact N-OG 3.25Å; F21-S37 PolarHBondContact O-N 2.99Å; F21-S37 PolarHBondContact O-OG 3.15Å; F21-E66 WeakPolarHBondContact CE1-OE2 3.4Å; F21-A69 HydrophobicContact CD1-CB 3.75Å; F21-A69 HydrophobicContact CD2-CB 4.29Å; F21-A69 HydrophobicContact CE1-CB 3.87Å; F21-A69 HydrophobicContact CE2-CB 4.33Å; F21-A69 HydrophobicContact CG-CB 3.97Å; F21-A69 HydrophobicContact CZ-CB 4.12Å; F21-V70 HydrophobicContact CB-CG2 4.01Å; F21-Y73 HydrophobicContact CD2-CD1 4.33Å; F21-Y73 AromaticContact CE2-CD1 3.99Å; F21-Y73 HydrophobicContact CE2-CD1 3.99Å; F21-Y73 HydrophobicContact CE2-CE1 4.31Å; F21-C74 VanDerWaalsContact CD2-SG 3.51Å
22L98.8Very high96.7Very high11 Ų1164 Ų646%0.05830%0.302CS..EExtended strand (participates in β ladder)trans-125128.7174.2-61.3178.7000109.5S8 E9 R20 R24 F35 D36S8-L22 CarbonylContact C-O 3.57Å; S8-L22 WeakPolarHBondContact CA-O 3.49Å; E9-L22 HydrophobicContact CB-CB 4.22Å; E9-L22 PolarHBondContact N-O 3.07Å; E9-L22 PolarHBondContact O-N 3.02Å; R20-L22 HydrophobicContact CG-CD2 4.39Å; L22-R24 HydrophobicContact CB-CG 4.23Å; L22-F35 WeakPolarHBondContact CA-O 3.27Å; L22-D36 HydrophobicContact CD2-CB 3.72Å; L22-D36 VanDerWaalsContact CD2-CG 3.49Å
23D98.6Very high96.8Very high5 Ų560.7 Ų60.73%0.02729%0.288CS..EExtended strand (participates in β ladder)trans-114.6118.6166.3-169.840.9000108.6T7 S8 F21 Y25 R34 F35T7-D23 WeakPolarHBondContact O-CA 3.4Å; S8-D23 PolarHBondContact OG-OD1 3.39Å; F21-D23 HydrophobicContact CE1-CB 3.81Å; F21-D23 HydrophobicContact CZ-CB 3.96Å; D23-Y25 WeakPolarHBondContact OD2-CE2 3.02Å; D23-Y25 VanDerWaalsContact OD2-CZ 3.22Å; D23-Y25 PolarHBondContact OD2-OH 3.4Å; D23-R34 CarbonylContact O-C 3.54Å; D23-R34 WeakPolarHBondContact O-CA 3.28Å; D23-F35 HydrophobicContact CB-CB 4.16Å; D23-F35 PolarHBondContact N-O 3.11Å; D23-F35 VanDerWaalsContact N-O 3.09Å; D23-F35 PolarHBondContact O-N 2.7Å
24R98.6Very high97Very high53 Ų5359.6 Ų59.620%0.228%0.281CS..EExtended strand (participates in β ladder)trans-129.4139.5-168.2-54.8170.969.5-159.4-0.4110.5S6 T7 E9 L22 F26 E31 R34S6-R24 CarbonylContact C-O 3.57Å; S6-R24 WeakPolarHBondContact CA-O 3.45Å; S6-R24 VanDerWaalsContact CB-O 3.28Å; S6-R24 WeakPolarHBondContact CB-O 3.45Å; T7-R24 PolarHBondContact N-O 3.14Å; T7-R24 PolarHBondContact O-N 2.91Å; E9-R24 VanDerWaalsContact OE1-CD 3.3Å; E9-R24 WeakPolarHBondContact OE1-CD 3.5Å; E9-R24 IonicContact OE1-CZ 3.46Å; E9-R24 IonicContact OE1-NH1 2.82Å; E9-R24 PolarHBondContact OE1-NH1 2.99Å; L22-R24 HydrophobicContact CB-CG 4.23Å; R24-F26 HydrophobicContact CB-CD2 4.49Å; R24-F26 HydrophobicContact CB-CE2 3.63Å; R24-F26 HydrophobicContact CB-CZ 4.01Å; R24-E31 IonicContact CZ-OE1 3.82Å; R24-E31 IonicContact CZ-OE2 2.63Å; R24-E31 VanDerWaalsContact NE-CD 3.28Å; R24-E31 IonicContact NE-OE1 3.67Å; R24-E31 PolarHBondContact NE-OE1 2.95Å; R24-E31 IonicContact NE-OE2 3.69Å; R24-E31 PolarHBondContact NE-OE2 2.63Å; R24-E31 VanDerWaalsContact NH2-CD 3.31Å; R24-E31 IonicContact NH2-OE1 3.87Å; R24-E31 IonicContact NH2-OE2 3.44Å; R24-E31 PolarHBondContact NH2-OE2 3.44Å; R24-R34 HydrophobicContact CG-CB 4.25Å; R24-R34 HydrophobicContact CG-CG 3.87Å
25Y98.4Very high97.3Very high56 Ų5653 Ų5322%0.2225%0.246CC..EExtended strand (participates in β ladder)trans-119.2137.4-178.6-63.6-100.5000110.3D23 E31 N32 V33 Y42 W56D23-Y25 WeakPolarHBondContact OD2-CE2 3.02Å; D23-Y25 VanDerWaalsContact OD2-CZ 3.22Å; D23-Y25 PolarHBondContact OD2-OH 3.4Å; Y25-E31 CarbonylContact O-C 3.51Å; Y25-E31 WeakPolarHBondContact O-CA 3.4Å; Y25-N32 VanDerWaalsContact CB-OD1 3.31Å; Y25-N32 WeakPolarHBondContact CB-OD1 3.37Å; Y25-N32 PolarHBondContact O-N 3.18Å; Y25-N32 PolarHBondContact O-OD1 2.92Å; Y25-N32 VanDerWaalsContact O-OD1 3.06Å; Y25-V33 HydrophobicContact CD2-CG1 3.71Å; Y25-V33 HydrophobicContact CG-CG1 3.87Å; Y25-V33 PolarHBondContact N-O 2.94Å; Y25-Y42 HydrophobicContact CE2-CE1 4.07Å; Y25-W56 AromaticContact CD1-CH2 3.97Å; Y25-W56 HydrophobicContact CD1-CH2 3.97Å; Y25-W56 AromaticContact CD2-CH2 3.89Å; Y25-W56 HydrophobicContact CD2-CH2 3.89Å; Y25-W56 AromaticContact CD2-CZ3 3.81Å; Y25-W56 HydrophobicContact CD2-CZ3 3.81Å; Y25-W56 AromaticContact CE1-CH2 3.69Å; Y25-W56 HydrophobicContact CE1-CH2 3.69Å; Y25-W56 HydrophobicContact CE1-CZ2 4.42Å; Y25-W56 HydrophobicContact CE1-CZ3 4.47Å; Y25-W56 AromaticContact CE2-CH2 3.64Å; Y25-W56 HydrophobicContact CE2-CH2 3.64Å; Y25-W56 AromaticContact CE2-CZ3 3.57Å; Y25-W56 HydrophobicContact CE2-CZ3 3.57Å; Y25-W56 HydrophobicContact CG-CH2 4.07Å; Y25-W56 HydrophobicContact CG-CZ3 4.38Å; Y25-W56 AromaticContact CZ-CH2 3.55Å; Y25-W56 AromaticContact CZ-CZ3 3.95Å
26F98.3Very high97.7Very high14 Ų1452.4 Ų52.46%0.06124%0.236CC..EExtended strand (participates in β ladder)trans-131130.1-171.7-61.5-96.4000112E4 Y5 T7 R24 E30 E31E4-F26 WeakPolarHBondContact CA-O 3.39Å; E4-F26 VanDerWaalsContact CD-O 3.28Å; Y5-F26 HydrophobicContact CD1-CB 3.78Å; Y5-F26 HydrophobicContact CD2-CB 4.31Å; Y5-F26 AromaticContact CD2-CD2 3.82Å; Y5-F26 HydrophobicContact CD2-CD2 3.82Å; Y5-F26 HydrophobicContact CD2-CE2 4.48Å; Y5-F26 HydrophobicContact CD2-CG 4.3Å; Y5-F26 HydrophobicContact CE1-CB 3.41Å; Y5-F26 VanDerWaalsContact CE1-CB 3.41Å; Y5-F26 HydrophobicContact CE1-CD2 4.39Å; Y5-F26 AromaticContact CE1-CG 3.92Å; Y5-F26 HydrophobicContact CE1-CG 3.92Å; Y5-F26 HydrophobicContact CE2-CB 3.96Å; Y5-F26 HydrophobicContact CE2-CD1 4.35Å; Y5-F26 AromaticContact CE2-CD2 3.33Å; Y5-F26 HydrophobicContact CE2-CD2 3.33Å; Y5-F26 AromaticContact CE2-CE2 3.8Å; Y5-F26 HydrophobicContact CE2-CE2 3.8Å; Y5-F26 AromaticContact CE2-CG 3.65Å; Y5-F26 HydrophobicContact CE2-CG 3.65Å; Y5-F26 HydrophobicContact CE2-CZ 4.46Å; Y5-F26 HydrophobicContact CG-CB 4.22Å; Y5-F26 HydrophobicContact CG-CD2 4.5Å; Y5-F26 VanDerWaalsContact CZ-CB 3.5Å; Y5-F26 AromaticContact CZ-CD1 3.89Å; Y5-F26 AromaticContact CZ-CD2 3.67Å; Y5-F26 AromaticContact CZ-CG 3.42Å; Y5-F26 VanDerWaalsContact CZ-CG 3.42Å; Y5-F26 PolarHBondContact N-O 3.04Å; Y5-F26 VanDerWaalsContact N-O 3.13Å; Y5-F26 PolarHBondContact O-N 2.92Å; Y5-F26 WeakPolarHBondContact OH-CD1 3.25Å; Y5-F26 WeakPolarHBondContact OH-CG 3.14Å; T7-F26 HydrophobicContact CG2-CE2 3.94Å; R24-F26 HydrophobicContact CB-CD2 4.49Å; R24-F26 HydrophobicContact CB-CE2 3.63Å; R24-F26 HydrophobicContact CB-CZ 4.01Å; F26-E30 CarbonylContact C-O 3.58Å; F26-E30 VanDerWaalsContact CA-O 3.31Å; F26-E30 WeakPolarHBondContact CA-O 3.41Å; F26-E31 HydrophobicContact CD1-CB 3.83Å; F26-E31 HydrophobicContact CE1-CB 3.68Å; F26-E31 HydrophobicContact CE1-CG 4.22Å; F26-E31 HydrophobicContact CZ-CB 4.42Å; F26-E31 HydrophobicContact CZ-CG 4.49Å
27H96.5Very high97.8Very high51 Ų5151 Ų5124%0.23623%0.229CC..EExtended strand (participates in β ladder)trans-111.7114.1171.8-16784.2000110F2 E4 Q29 E30 L48F2-H27 AromaticContact CE2-CE1 3.06Å; F2-H27 WeakPolarHBondContact CE2-CE1 3.44Å; F2-H27 AromaticContact CE2-ND1 3.76Å; F2-H27 AromaticContact CE2-NE2 3.7Å; F2-H27 AromaticContact CZ-CE1 3.51Å; F2-H27 AromaticContact CZ-ND1 3.8Å; E4-H27 IonicContact OE2-CE1 3.25Å; E4-H27 IonicContact OE2-CG 3.68Å; E4-H27 IonicContact OE2-ND1 2.85Å; E4-H27 PolarHBondContact OE2-ND1 3.03Å; H27-Q29 PolarHBondContact O-N 3.47Å; H27-E30 PolarHBondContact N-O 3.06Å; H27-E30 WeakPolarHBondContact O-CB 3.03Å; H27-E30 PolarHBondContact O-N 3.48Å; H27-L48 HydrophobicContact CB-CD2 4.08Å
28N95.5Very high98Very high71 Ų7148 Ų4838%0.3822%0.217SC..THydrogen-bonded Turntrans49.643.4-177.8-60.3-52.6000113.6F2 L3 E30F2-N28 WeakPolarHBondContact CA-OD1 3.31Å; L3-N28 PolarHBondContact N-OD1 2.99Å; L3-N28 PolarHBondContact O-N 2.87Å; N28-E30 PolarHBondContact O-N 3.25Å
29Q94.5Very high98Very high158 Ų15845 Ų4574%0.73822%0.215SC*.THydrogen-bonded Turntrans75.4-1.5-177.7-48.7169.537.100115.2H27H27-Q29 PolarHBondContact O-N 3.47Å
30E97.4Very high98Very high119 Ų11945.1 Ų45.156%0.55622%0.217SC*.EExtended strand (participates in β ladder)trans-93.5120.9172.7-171.1175.1-171.900110F26 H27 N28 N32 T46F26-E30 CarbonylContact C-O 3.58Å; F26-E30 VanDerWaalsContact CA-O 3.31Å; F26-E30 WeakPolarHBondContact CA-O 3.41Å; H27-E30 PolarHBondContact N-O 3.06Å; H27-E30 WeakPolarHBondContact O-CB 3.03Å; H27-E30 PolarHBondContact O-N 3.48Å; N28-E30 PolarHBondContact O-N 3.25Å; E30-N32 PolarHBondContact O-N 3.13Å; E30-T46 HydrophobicContact CG-CG2 3.99Å; E30-T46 VanDerWaalsContact OE1-CG2 3.28Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.48Å
31E98.4Very high98Very high24 Ų2444.4 Ų44.411%0.11222%0.217CC..EExtended strand (participates in β ladder)trans-67.1123.1174.3-175.5-179.1-168.500109.4R24 Y25 F26 R34 V45 T46R24-E31 IonicContact CZ-OE1 3.82Å; R24-E31 IonicContact CZ-OE2 2.63Å; R24-E31 VanDerWaalsContact NE-CD 3.28Å; R24-E31 IonicContact NE-OE1 3.67Å; R24-E31 PolarHBondContact NE-OE1 2.95Å; R24-E31 IonicContact NE-OE2 3.69Å; R24-E31 PolarHBondContact NE-OE2 2.63Å; R24-E31 VanDerWaalsContact NH2-CD 3.31Å; R24-E31 IonicContact NH2-OE1 3.87Å; R24-E31 IonicContact NH2-OE2 3.44Å; R24-E31 PolarHBondContact NH2-OE2 3.44Å; Y25-E31 CarbonylContact O-C 3.51Å; Y25-E31 WeakPolarHBondContact O-CA 3.4Å; F26-E31 HydrophobicContact CD1-CB 3.83Å; F26-E31 HydrophobicContact CE1-CB 3.68Å; F26-E31 HydrophobicContact CE1-CG 4.22Å; F26-E31 HydrophobicContact CZ-CB 4.42Å; F26-E31 HydrophobicContact CZ-CG 4.49Å; E31-R34 WeakPolarHBondContact OE1-CB 3.49Å; E31-R34 VanDerWaalsContact OE1-CD 3.32Å; E31-R34 WeakPolarHBondContact OE1-CD 3.38Å; E31-R34 IonicContact OE1-CZ 2.81Å; E31-R34 IonicContact OE1-NE 2.95Å; E31-R34 IonicContact OE1-NH1 3.92Å; E31-R34 PolarHBondContact OE1-NH1 2.83Å; E31-R34 IonicContact OE2-NH1 3.64Å; E31-R34 PolarHBondContact OE2-NH1 3.5Å; E31-V45 HydrophobicContact CB-CG1 4.38Å; E31-V45 HydrophobicContact CG-CB 4.25Å; E31-V45 HydrophobicContact CG-CG1 4.39Å; E31-V45 HydrophobicContact CG-CG2 3.9Å; E31-V45 WeakPolarHBondContact O-CB 3.32Å; E31-V45 WeakPolarHBondContact O-CG1 3.35Å; E31-T46 WeakPolarHBondContact O-CG2 3.28Å
32N98Very high98Very high13 Ų1344.3 Ų44.37%0.0722%0.216CC..EExtended strand (participates in β ladder)trans-106.6-35.7-176.658.224.6000112.9Y25 E30 V45 T46 L48 G49Y25-N32 VanDerWaalsContact CB-OD1 3.31Å; Y25-N32 WeakPolarHBondContact CB-OD1 3.37Å; Y25-N32 PolarHBondContact O-N 3.18Å; Y25-N32 PolarHBondContact O-OD1 2.92Å; Y25-N32 VanDerWaalsContact O-OD1 3.06Å; E30-N32 PolarHBondContact O-N 3.13Å; N32-V45 PolarHBondContact O-N 2.79Å; N32-T46 WeakPolarHBondContact CA-OG1 3.46Å; N32-T46 PolarHBondContact O-N 2.04Å; N32-L48 HydrophobicContact CB-CB 4.48Å; N32-L48 HydrophobicContact CB-CD2 4.49Å; N32-G49 WeakPolarHBondContact O-CA 3.41Å
33V98.6Very high98Very high1 Ų150.9 Ų50.91%0.00624%0.24CC..EExtended strand (participates in β ladder)trans-146148.1177.262.30000110.8Y25 Y42 R43 A52 A53 W56Y25-V33 HydrophobicContact CD2-CG1 3.71Å; Y25-V33 HydrophobicContact CG-CG1 3.87Å; Y25-V33 PolarHBondContact N-O 2.94Å; V33-Y42 HydrophobicContact CG2-CD1 4.11Å; V33-R43 WeakPolarHBondContact CA-O 3.12Å; V33-A52 HydrophobicContact CG1-CB 4.33Å; V33-A53 HydrophobicContact CG2-CB 3.92Å; V33-W56 HydrophobicContact CG1-CH2 4.07Å; V33-W56 HydrophobicContact CG1-CZ3 3.56Å; V33-W56 HydrophobicContact CG2-CE3 4.34Å; V33-W56 HydrophobicContact CG2-CZ3 4.1Å
34R98.7Very high98Very high74 Ų7452.7 Ų52.728%0.27926%0.256SS..EExtended strand (participates in β ladder)trans-144.5137.1179.5169.2174.862.4-141.15.7112.5D23 R24 E31 Y42 R43 V45D23-R34 CarbonylContact O-C 3.54Å; D23-R34 WeakPolarHBondContact O-CA 3.28Å; R24-R34 HydrophobicContact CG-CB 4.25Å; R24-R34 HydrophobicContact CG-CG 3.87Å; E31-R34 WeakPolarHBondContact OE1-CB 3.49Å; E31-R34 VanDerWaalsContact OE1-CD 3.32Å; E31-R34 WeakPolarHBondContact OE1-CD 3.38Å; E31-R34 IonicContact OE1-CZ 2.81Å; E31-R34 IonicContact OE1-NE 2.95Å; E31-R34 IonicContact OE1-NH1 3.92Å; E31-R34 PolarHBondContact OE1-NH1 2.83Å; E31-R34 IonicContact OE2-NH1 3.64Å; E31-R34 PolarHBondContact OE2-NH1 3.5Å; R34-Y42 CarbonylContact O-C 3.46Å; R34-Y42 WeakPolarHBondContact O-CA 3.36Å; R34-R43 PolarHBondContact N-O 3.13Å; R34-R43 PolarHBondContact O-N 3.48Å; R34-V45 HydrophobicContact CB-CG2 4.28Å
35F98.8Very high98Very high0 Ų053.3 Ų53.30%027%0.266CS..EExtended strand (participates in β ladder)trans-90.5138.7155.8-176.9-92.2000110.1F21 L22 D23 G40 Y42 L63 E66 R67F21-F35 HydrophobicContact CD1-CD1 4.01Å; F21-F35 HydrophobicContact CD1-CE1 4.19Å; F21-F35 HydrophobicContact CE1-CD1 4.23Å; L22-F35 WeakPolarHBondContact CA-O 3.27Å; D23-F35 HydrophobicContact CB-CB 4.16Å; D23-F35 PolarHBondContact N-O 3.11Å; D23-F35 VanDerWaalsContact N-O 3.09Å; D23-F35 PolarHBondContact O-N 2.7Å; F35-G40 VanDerWaalsContact CE2-C 3.44Å; F35-Y42 HydrophobicContact CB-CD1 3.64Å; F35-Y42 HydrophobicContact CB-CD2 4.43Å; F35-Y42 HydrophobicContact CB-CE1 3.51Å; F35-Y42 HydrophobicContact CB-CE2 4.32Å; F35-Y42 HydrophobicContact CB-CG 4.12Å; F35-Y42 HydrophobicContact CD2-CD2 4.08Å; F35-Y42 HydrophobicContact CD2-CE2 4.12Å; F35-Y42 HydrophobicContact CD2-CG 4.4Å; F35-L63 HydrophobicContact CE2-CD1 4.29Å; F35-E66 HydrophobicContact CD1-CB 4.06Å; F35-E66 HydrophobicContact CD2-CB 3.87Å; F35-E66 HydrophobicContact CD2-CG 4.48Å; F35-E66 HydrophobicContact CE1-CB 3.86Å; F35-E66 VanDerWaalsContact CE1-O 3.32Å; F35-E66 WeakPolarHBondContact CE1-O 3.04Å; F35-E66 HydrophobicContact CE2-CB 3.65Å; F35-E66 HydrophobicContact CG-CB 4.07Å; F35-E66 HydrophobicContact CZ-CB 3.65Å; F35-R67 HydrophobicContact CE2-CG 4.34Å; F35-R67 HydrophobicContact CZ-CG 3.87Å
36D98.8Very high98Very high16 Ų1652.1 Ų52.19%0.08626%0.264CS..EExtended strand (participates in β ladder)trans-132.6121.1174.7-177.6-8.7000108.7R20 L22 D38 V39 G40R20-D36 IonicContact CZ-OD1 2.86Å; R20-D36 IonicContact CZ-OD2 2.87Å; R20-D36 IonicContact NE-OD1 2.79Å; R20-D36 PolarHBondContact NE-OD1 3.34Å; R20-D36 IonicContact NE-OD2 2.84Å; R20-D36 PolarHBondContact NE-OD2 3.45Å; R20-D36 IonicContact NH2-OD1 2.98Å; R20-D36 IonicContact NH2-OD2 3.94Å; R20-D36 PolarHBondContact NH2-OD2 3.32Å; L22-D36 HydrophobicContact CD2-CB 3.72Å; L22-D36 VanDerWaalsContact CD2-CG 3.49Å; D36-D38 PolarHBondContact O-N 2.99Å; D36-D38 PolarHBondContact OD1-N 3.33Å; D36-V39 HydrophobicContact CB-CB 4.24Å; D36-V39 HydrophobicContact CB-CG2 3.96Å; D36-V39 CarbonylContact O-C 3.54Å; D36-V39 WeakPolarHBondContact O-CA 3.47Å; D36-V39 PolarHBondContact O-N 3.34Å; D36-G40 PolarHBondContact O-N 2.98Å
37S98.6Very high97.9Very high27 Ų2757.7 Ų57.719%0.18929%0.291CS..THydrogen-bonded Turntrans-61.5-26.3-17865.60000113.5R20 F21 V39 V70R20-S37 WeakPolarHBondContact CA-OG 3.43Å; F21-S37 PolarHBondContact N-OG 3.25Å; F21-S37 PolarHBondContact O-N 2.99Å; F21-S37 PolarHBondContact O-OG 3.15Å; S37-V39 PolarHBondContact O-N 3.39Å; S37-V70 VanDerWaalsContact CB-CG2 3.41Å
38D98.3Very high97.9Very high84 Ų8460.3 Ų60.345%0.44931%0.305SS..THydrogen-bonded Turntrans-71.7-19175.3-76.34.2000111.5R18 D36R18-D38 IonicContact CZ-OD2 2.62Å; R18-D38 IonicContact NH2-OD2 3.18Å; R18-D38 PolarHBondContact NH2-OD2 3.31Å; D36-D38 PolarHBondContact O-N 2.99Å; D36-D38 PolarHBondContact OD1-N 3.33Å
39V98.5Very high98.1Very high82 Ų8257 Ų5750%0.49729%0.288SS..THydrogen-bonded Turntrans-100.8-38.6176.2-174.40000111.4D36 S37 E41D36-V39 HydrophobicContact CB-CB 4.24Å; D36-V39 HydrophobicContact CB-CG2 3.96Å; D36-V39 CarbonylContact O-C 3.54Å; D36-V39 WeakPolarHBondContact O-CA 3.47Å; D36-V39 PolarHBondContact O-N 3.34Å; S37-V39 PolarHBondContact O-N 3.39Å; V39-E41 HydrophobicContact CG1-CG 4.04Å
40G98.3Very high98.3Very high9 Ų955.1 Ų55.19%0.09327%0.274CS..THydrogen-bonded Turntrans82.417.2177.200000115.1F35 D36 R67F35-G40 VanDerWaalsContact CE2-C 3.44Å; D36-G40 PolarHBondContact O-N 2.98Å; G40-R67 VanDerWaalsContact O-CZ 3.26Å; G40-R67 PolarHBondContact O-NE 2.88Å; G40-R67 PolarHBondContact O-NH2 2.79Å
41E98.6Very high98.3Very high57 Ų5753.6 Ų53.627%0.26628%0.275SS..EExtended strand (participates in β ladder)trans-157.3164.9175.262.7-179.6-157.800112.3V39 R43 L63V39-E41 HydrophobicContact CG1-CG 4.04Å; E41-R43 IonicContact OE1-CZ 3.57Å; E41-R43 IonicContact OE1-NE 3.92Å; E41-R43 PolarHBondContact OE1-NE 3.47Å; E41-R43 IonicContact OE1-NH2 3.51Å; E41-R43 PolarHBondContact OE1-NH2 3.1Å; E41-L63 HydrophobicContact CB-CD1 4.14Å
42Y98.7Very high98.3Very high5 Ų553.9 Ų53.92%0.0228%0.281CS..EExtended strand (participates in β ladder)trans-74.3135.4174-71.1-87.7000111.1Y25 V33 R34 F35 W56 N57 I62 L63 E66Y25-Y42 HydrophobicContact CE2-CE1 4.07Å; V33-Y42 HydrophobicContact CG2-CD1 4.11Å; R34-Y42 CarbonylContact O-C 3.46Å; R34-Y42 WeakPolarHBondContact O-CA 3.36Å; F35-Y42 HydrophobicContact CB-CD1 3.64Å; F35-Y42 HydrophobicContact CB-CD2 4.43Å; F35-Y42 HydrophobicContact CB-CE1 3.51Å; F35-Y42 HydrophobicContact CB-CE2 4.32Å; F35-Y42 HydrophobicContact CB-CG 4.12Å; F35-Y42 HydrophobicContact CD2-CD2 4.08Å; F35-Y42 HydrophobicContact CD2-CE2 4.12Å; F35-Y42 HydrophobicContact CD2-CG 4.4Å; Y42-W56 AromaticContact CD1-CE3 3.43Å; Y42-W56 HydrophobicContact CD1-CE3 3.43Å; Y42-W56 VanDerWaalsContact CD1-CE3 3.43Å; Y42-W56 AromaticContact CD1-CZ3 3.81Å; Y42-W56 HydrophobicContact CD1-CZ3 3.81Å; Y42-W56 HydrophobicContact CD2-CB 3.61Å; Y42-W56 HydrophobicContact CD2-CE3 4.13Å; Y42-W56 HydrophobicContact CD2-CG 4.48Å; Y42-W56 HydrophobicContact CE1-CD2 4.43Å; Y42-W56 AromaticContact CE1-CE3 3.48Å; Y42-W56 HydrophobicContact CE1-CE3 3.48Å; Y42-W56 VanDerWaalsContact CE1-CE3 3.48Å; Y42-W56 AromaticContact CE1-CZ3 3.7Å; Y42-W56 HydrophobicContact CE1-CZ3 3.7Å; Y42-W56 HydrophobicContact CE2-CB 3.82Å; Y42-W56 HydrophobicContact CE2-CD2 4.5Å; Y42-W56 HydrophobicContact CE2-CE3 4.17Å; Y42-W56 HydrophobicContact CE2-CG 4.42Å; Y42-W56 HydrophobicContact CG-CB 4.2Å; Y42-W56 AromaticContact CG-CE3 3.76Å; Y42-W56 HydrophobicContact CG-CE3 3.76Å; Y42-W56 AromaticContact CZ-CE3 3.86Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.08Å; Y42-N57 PolarHBondContact N-OD1 2.95Å; Y42-N57 PolarHBondContact O-ND2 3.34Å; Y42-I62 HydrophobicContact CE2-CG2 4.16Å; Y42-L63 HydrophobicContact CD2-CD1 4.11Å; Y42-E66 HydrophobicContact CE2-CG 3.99Å; Y42-E66 VanDerWaalsContact OH-CG 3.26Å; Y42-E66 WeakPolarHBondContact OH-CG 3.29Å; Y42-E66 PolarHBondContact OH-OE1 3.03Å; Y42-E66 VanDerWaalsContact OH-OE1 3.11Å
43R98.7Very high98.3Very high149 Ų14953.6 Ų53.656%0.56228%0.28SS*.EExtended strand (participates in β ladder)trans-125.2129.3174.2-70-69.6-178.8153-1.4109.6V33 R34 E41 V45V33-R43 WeakPolarHBondContact CA-O 3.12Å; R34-R43 PolarHBondContact N-O 3.13Å; R34-R43 PolarHBondContact O-N 3.48Å; E41-R43 IonicContact OE1-CZ 3.57Å; E41-R43 IonicContact OE1-NE 3.92Å; E41-R43 PolarHBondContact OE1-NE 3.47Å; E41-R43 IonicContact OE1-NH2 3.51Å; E41-R43 PolarHBondContact OE1-NH2 3.1Å; R43-V45 PolarHBondContact O-N 2.95Å
44A98.4Very high98.3Very high43 Ų4359.5 Ų59.536%0.35531%0.308SS..EExtended strand (participates in β ladder)trans-65.8126.7168.700000109.2R50 A53A44-R50 HydrophobicContact CB-CB 4.25Å; A44-A53 HydrophobicContact CB-CB 4.23Å
45V98.3Very high98.3Very high67 Ų6761 Ų6141%0.40632%0.318SS..SBendtrans-88.4-30.9173.8179.40000109.9E31 N32 R34 R43E31-V45 HydrophobicContact CB-CG1 4.38Å; E31-V45 HydrophobicContact CG-CB 4.25Å; E31-V45 HydrophobicContact CG-CG1 4.39Å; E31-V45 HydrophobicContact CG-CG2 3.9Å; E31-V45 WeakPolarHBondContact O-CB 3.32Å; E31-V45 WeakPolarHBondContact O-CG1 3.35Å; N32-V45 PolarHBondContact O-N 2.79Å; R34-V45 HydrophobicContact CB-CG2 4.28Å; R43-V45 PolarHBondContact O-N 2.95Å
46T97.9Very high98.3Very high30 Ų3063.6 Ų63.618%0.18433%0.328CS..SBendtrans-129.8165.6173.2690000110.4E30 E31 N32 L48 G49E30-T46 HydrophobicContact CG-CG2 3.99Å; E30-T46 VanDerWaalsContact OE1-CG2 3.28Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.48Å; E31-T46 WeakPolarHBondContact O-CG2 3.28Å; N32-T46 WeakPolarHBondContact CA-OG1 3.46Å; N32-T46 PolarHBondContact O-N 2.04Å; T46-L48 PolarHBondContact O-N 3.05Å; T46-L48 VanDerWaalsContact O-N 3.16Å; T46-G49 PolarHBondContact O-N 3.44Å
47E97.4Very high98.3Very high132 Ų13265 Ų6562%0.61734%0.335SS*.G310 helixtrans-57.8-30.1178.3-68.9-58.1145.600113.3G49 R50E47-G49 VanDerWaalsContact C-N 3.25Å; E47-G49 PolarHBondContact O-N 3.36Å; E47-R50 WeakPolarHBondContact O-CB 3.43Å; E47-R50 PolarHBondContact O-N 3.36Å; E47-R50 IonicContact OE1-CZ 3.92Å; E47-R50 IonicContact OE1-NH2 3.64Å; E47-R50 PolarHBondContact OE1-NH2 2.98Å; E47-R50 IonicContact OE2-CZ 2.74Å; E47-R50 IonicContact OE2-NE 2.8Å; E47-R50 PolarHBondContact OE2-NE 3.44Å; E47-R50 IonicContact OE2-NH2 2.85Å; E47-R50 PolarHBondContact OE2-NH2 2.91Å
48L96.5Very high98.3Very high105 Ų10567.9 Ų67.955%0.5536%0.355SS..G310 helixtrans-61.8-33.9177.7-175.965.8000112.2H27 N32 T46 P51H27-L48 HydrophobicContact CB-CD2 4.08Å; N32-L48 HydrophobicContact CB-CB 4.48Å; N32-L48 HydrophobicContact CB-CD2 4.49Å; T46-L48 PolarHBondContact O-N 3.05Å; T46-L48 VanDerWaalsContact O-N 3.16Å; L48-P51 WeakPolarHBondContact O-CD 3.38Å
49G98.1Very high98.3Very high1 Ų166.5 Ų66.51%0.0135%0.346CS..G310 helixtrans-83.1-8.6-178.600000114.7N32 T46 E47 A52 A53N32-G49 WeakPolarHBondContact O-CA 3.41Å; T46-G49 PolarHBondContact O-N 3.44Å; E47-G49 VanDerWaalsContact C-N 3.25Å; E47-G49 PolarHBondContact O-N 3.36Å; G49-A52 PolarHBondContact O-N 3.33Å; G49-A53 PolarHBondContact O-N 3.42Å
50R98.6Very high98.2Very high120 Ų12070.2 Ų70.245%0.45336%0.356SS..Hα-helixtrans-55.6-48.4-176.8-175-169-64.7-111.2-0.8113.1A44 E47 A52 A53 E54A44-R50 HydrophobicContact CB-CB 4.25Å; E47-R50 WeakPolarHBondContact O-CB 3.43Å; E47-R50 PolarHBondContact O-N 3.36Å; E47-R50 IonicContact OE1-CZ 3.92Å; E47-R50 IonicContact OE1-NH2 3.64Å; E47-R50 PolarHBondContact OE1-NH2 2.98Å; E47-R50 IonicContact OE2-CZ 2.74Å; E47-R50 IonicContact OE2-NE 2.8Å; E47-R50 PolarHBondContact OE2-NE 3.44Å; E47-R50 IonicContact OE2-NH2 2.85Å; E47-R50 PolarHBondContact OE2-NH2 2.91Å; R50-A52 VanDerWaalsContact C-N 3.31Å; R50-A52 PolarHBondContact O-N 2.89Å; R50-A53 PolarHBondContact O-N 3.35Å; R50-E54 WeakPolarHBondContact CG-OE1 3.48Å; R50-E54 WeakPolarHBondContact O-CG 3.42Å; R50-E54 PolarHBondContact O-N 2.94Å
51P98.4Very high98.2Very high87 Ų8774.6 Ų74.657%0.56538%0.377SS*.Hα-helixtrans-63.8-36.4179.6-20.634.1000112.8L48 H55L48-P51 WeakPolarHBondContact O-CD 3.38Å; P51-H55 VanDerWaalsContact O-CB 3.25Å; P51-H55 WeakPolarHBondContact O-CB 3.06Å; P51-H55 PolarHBondContact O-N 2.81Å
52A97.9Very high98.1Very high29 Ų2974.1 Ų74.124%0.2438%0.375CS..Hα-helixtrans-67.8-46.6178.400000111.3V33 G49 R50 E54 H55 W56V33-A52 HydrophobicContact CG1-CB 4.33Å; G49-A52 PolarHBondContact O-N 3.33Å; R50-A52 VanDerWaalsContact C-N 3.31Å; R50-A52 PolarHBondContact O-N 2.89Å; A52-E54 PolarHBondContact O-N 2.79Å; A52-H55 PolarHBondContact O-N 3.13Å; A52-W56 HydrophobicContact CB-CE3 4.36Å; A52-W56 HydrophobicContact CB-CH2 4.32Å; A52-W56 HydrophobicContact CB-CZ2 4.47Å; A52-W56 HydrophobicContact CB-CZ3 4.28Å; A52-W56 WeakPolarHBondContact O-CB 3.38Å; A52-W56 PolarHBondContact O-N 2.85Å
53A98.6Very high98.1Very high7 Ų774.6 Ų74.66%0.05838%0.378CS..Hα-helixtrans-59.7-46.1177.500000111.9V33 A44 G49 R50 N57V33-A53 HydrophobicContact CG2-CB 3.92Å; A44-A53 HydrophobicContact CB-CB 4.23Å; G49-A53 PolarHBondContact O-N 3.42Å; R50-A53 PolarHBondContact O-N 3.35Å; A53-N57 VanDerWaalsContact O-CB 3.22Å; A53-N57 WeakPolarHBondContact O-CB 3.43Å; A53-N57 PolarHBondContact O-N 2.88Å; A53-N57 PolarHBondContact O-ND2 3.07Å; A53-N57 VanDerWaalsContact O-ND2 3.13Å
54E98.5Very high98.1Very high125 Ų12573.2 Ų73.258%0.58438%0.378SS*.Hα-helixtrans-62-44.6177-72.1173.7-173.700111.7R50 A52 S58R50-E54 WeakPolarHBondContact CG-OE1 3.48Å; R50-E54 WeakPolarHBondContact O-CG 3.42Å; R50-E54 PolarHBondContact O-N 2.94Å; A52-E54 PolarHBondContact O-N 2.79Å; E54-S58 WeakPolarHBondContact O-CB 3.31Å; E54-S58 PolarHBondContact O-N 2.8Å; E54-S58 VanDerWaalsContact O-N 3.15Å
55H98.4Very high98.1Very high106 Ų10676.8 Ų76.849%0.49139%0.391SS..Hα-helixtrans-65.3-46.4-179.918058.1000112.7P51 A52 S58 Q59P51-H55 VanDerWaalsContact O-CB 3.25Å; P51-H55 WeakPolarHBondContact O-CB 3.06Å; P51-H55 PolarHBondContact O-N 2.81Å; A52-H55 PolarHBondContact O-N 3.13Å; H55-S58 PolarHBondContact O-N 2.95Å; H55-S58 PolarHBondContact O-OG 2.93Å; H55-Q59 PolarHBondContact CD2-NE2 3.09Å; H55-Q59 VanDerWaalsContact CD2-NE2 3.26Å; H55-Q59 PolarHBondContact CE1-NE2 3.46Å; H55-Q59 PolarHBondContact NE2-NE2 2.94Å; H55-Q59 PolarHBondContact O-NE2 2.79Å; H55-Q59 VanDerWaalsContact O-NE2 3.14Å
56W98.4Very high98.1Very high54 Ų5475.2 Ų75.221%0.20538%0.38CS..Hα-helixtrans-71-37.9179.9-63.8-30000112.4Y25 V33 Y42 A52 S58 Q59Y25-W56 AromaticContact CD1-CH2 3.97Å; Y25-W56 HydrophobicContact CD1-CH2 3.97Å; Y25-W56 AromaticContact CD2-CH2 3.89Å; Y25-W56 HydrophobicContact CD2-CH2 3.89Å; Y25-W56 AromaticContact CD2-CZ3 3.81Å; Y25-W56 HydrophobicContact CD2-CZ3 3.81Å; Y25-W56 AromaticContact CE1-CH2 3.69Å; Y25-W56 HydrophobicContact CE1-CH2 3.69Å; Y25-W56 HydrophobicContact CE1-CZ2 4.42Å; Y25-W56 HydrophobicContact CE1-CZ3 4.47Å; Y25-W56 AromaticContact CE2-CH2 3.64Å; Y25-W56 HydrophobicContact CE2-CH2 3.64Å; Y25-W56 AromaticContact CE2-CZ3 3.57Å; Y25-W56 HydrophobicContact CE2-CZ3 3.57Å; Y25-W56 HydrophobicContact CG-CH2 4.07Å; Y25-W56 HydrophobicContact CG-CZ3 4.38Å; Y25-W56 AromaticContact CZ-CH2 3.55Å; Y25-W56 AromaticContact CZ-CZ3 3.95Å; V33-W56 HydrophobicContact CG1-CH2 4.07Å; V33-W56 HydrophobicContact CG1-CZ3 3.56Å; V33-W56 HydrophobicContact CG2-CE3 4.34Å; V33-W56 HydrophobicContact CG2-CZ3 4.1Å; Y42-W56 AromaticContact CD1-CE3 3.43Å; Y42-W56 HydrophobicContact CD1-CE3 3.43Å; Y42-W56 VanDerWaalsContact CD1-CE3 3.43Å; Y42-W56 AromaticContact CD1-CZ3 3.81Å; Y42-W56 HydrophobicContact CD1-CZ3 3.81Å; Y42-W56 HydrophobicContact CD2-CB 3.61Å; Y42-W56 HydrophobicContact CD2-CE3 4.13Å; Y42-W56 HydrophobicContact CD2-CG 4.48Å; Y42-W56 HydrophobicContact CE1-CD2 4.43Å; Y42-W56 AromaticContact CE1-CE3 3.48Å; Y42-W56 HydrophobicContact CE1-CE3 3.48Å; Y42-W56 VanDerWaalsContact CE1-CE3 3.48Å; Y42-W56 AromaticContact CE1-CZ3 3.7Å; Y42-W56 HydrophobicContact CE1-CZ3 3.7Å; Y42-W56 HydrophobicContact CE2-CB 3.82Å; Y42-W56 HydrophobicContact CE2-CD2 4.5Å; Y42-W56 HydrophobicContact CE2-CE3 4.17Å; Y42-W56 HydrophobicContact CE2-CG 4.42Å; Y42-W56 HydrophobicContact CG-CB 4.2Å; Y42-W56 AromaticContact CG-CE3 3.76Å; Y42-W56 HydrophobicContact CG-CE3 3.76Å; Y42-W56 AromaticContact CZ-CE3 3.86Å; A52-W56 HydrophobicContact CB-CE3 4.36Å; A52-W56 HydrophobicContact CB-CH2 4.32Å; A52-W56 HydrophobicContact CB-CZ2 4.47Å; A52-W56 HydrophobicContact CB-CZ3 4.28Å; A52-W56 WeakPolarHBondContact O-CB 3.38Å; A52-W56 PolarHBondContact O-N 2.85Å; W56-S58 PolarHBondContact O-N 2.92Å; W56-Q59 PolarHBondContact O-N 2.9Å
57N98.6Very high98.1Very high47 Ų4779.5 Ų79.525%0.25139%0.392SS..Hα-helixtrans-66.4-22.3174.8-69.9-21000113.2Y42 A53 Q59 L63Y42-N57 WeakPolarHBondContact CB-OD1 3.08Å; Y42-N57 PolarHBondContact N-OD1 2.95Å; Y42-N57 PolarHBondContact O-ND2 3.34Å; A53-N57 VanDerWaalsContact O-CB 3.22Å; A53-N57 WeakPolarHBondContact O-CB 3.43Å; A53-N57 PolarHBondContact O-N 2.88Å; A53-N57 PolarHBondContact O-ND2 3.07Å; A53-N57 VanDerWaalsContact O-ND2 3.13Å; N57-Q59 VanDerWaalsContact C-N 3.3Å; N57-L63 VanDerWaalsContact OD1-CD1 3.31Å; N57-L63 WeakPolarHBondContact OD1-CD1 3.3Å
58S98.3Very high98.2Very high86 Ų8675 Ų7560%0.60138%0.378SS*.THydrogen-bonded Turntrans-76.4-17.3173.6790000113.7E54 H55 W56E54-S58 WeakPolarHBondContact O-CB 3.31Å; E54-S58 PolarHBondContact O-N 2.8Å; E54-S58 VanDerWaalsContact O-N 3.15Å; H55-S58 PolarHBondContact O-N 2.95Å; H55-S58 PolarHBondContact O-OG 2.93Å; W56-S58 PolarHBondContact O-N 2.92Å
59Q98.4Very high98.3Very high55 Ų5570.4 Ų70.426%0.25736%0.355SS..  trans-97.1100.7-179.1-73.6172.997.200109.9H55 W56 N57 D61 I62 L63H55-Q59 PolarHBondContact CD2-NE2 3.09Å; H55-Q59 VanDerWaalsContact CD2-NE2 3.26Å; H55-Q59 PolarHBondContact CE1-NE2 3.46Å; H55-Q59 PolarHBondContact NE2-NE2 2.94Å; H55-Q59 PolarHBondContact O-NE2 2.79Å; H55-Q59 VanDerWaalsContact O-NE2 3.14Å; W56-Q59 PolarHBondContact O-N 2.9Å; N57-Q59 VanDerWaalsContact C-N 3.3Å; Q59-D61 VanDerWaalsContact C-N 3.34Å; Q59-D61 PolarHBondContact O-N 2.92Å; Q59-I62 HydrophobicContact CB-CB 4.1Å; Q59-I62 HydrophobicContact CB-CD1 3.8Å; Q59-I62 HydrophobicContact CB-CG1 3.96Å; Q59-I62 VanDerWaalsContact CD-CD1 3.48Å; Q59-I62 HydrophobicContact CG-CD1 4.25Å; Q59-I62 PolarHBondContact O-N 3.35Å; Q59-L63 PolarHBondContact O-N 3.14Å; Q59-L63 VanDerWaalsContact O-N 3.07Å
60K97.5Very high98.3Very high161 Ų16171 Ų7170%0.736%0.359SS*.Hα-helixtrans-64.4-38.5-172.9-71.5-173.8175.6-1770113.2L63 E64K60-L63 PolarHBondContact O-N 2.97Å; K60-E64 WeakPolarHBondContact O-CB 3.38Å; K60-E64 VanDerWaalsContact O-CG 3.28Å; K60-E64 WeakPolarHBondContact O-CG 3.47Å; K60-E64 PolarHBondContact O-N 3.19Å
61D98Very high98.3Very high101 Ų10169.9 Ų69.954%0.5436%0.361SS..Hα-helixtrans-57.9-50.8175.853.1-27.7000111.3Q59 L63 E64 D65Q59-D61 VanDerWaalsContact C-N 3.34Å; Q59-D61 PolarHBondContact O-N 2.92Å; D61-L63 VanDerWaalsContact C-N 3.34Å; D61-L63 PolarHBondContact O-N 2.9Å; D61-E64 PolarHBondContact O-N 3.41Å; D61-D65 PolarHBondContact O-N 2.67Å
62I97.4Very high98.3Very high46 Ų4670.1 Ų70.124%0.23636%0.362CS..Hα-helixtrans-59.5-47.3176.4-61.2-178.8000110.5Y42 Q59 E64 D65 E66Y42-I62 HydrophobicContact CE2-CG2 4.16Å; Q59-I62 HydrophobicContact CB-CB 4.1Å; Q59-I62 HydrophobicContact CB-CD1 3.8Å; Q59-I62 HydrophobicContact CB-CG1 3.96Å; Q59-I62 VanDerWaalsContact CD-CD1 3.48Å; Q59-I62 HydrophobicContact CG-CD1 4.25Å; Q59-I62 PolarHBondContact O-N 3.35Å; I62-E64 VanDerWaalsContact C-N 3.32Å; I62-E64 PolarHBondContact O-N 2.97Å; I62-D65 PolarHBondContact O-N 3.25Å; I62-E66 HydrophobicContact CG2-CG 4.34Å; I62-E66 WeakPolarHBondContact O-CB 3.26Å; I62-E66 VanDerWaalsContact O-CG 3.27Å; I62-E66 WeakPolarHBondContact O-CG 3.22Å; I62-E66 PolarHBondContact O-N 3.26Å
63L98Very high98.3Very high15 Ų1573.9 Ų73.98%0.07937%0.37CS..Hα-helixtrans-65.6-35.8-176.9-150.570.3000112.6F35 E41 Y42 N57 Q59 K60 D61 R67F35-L63 HydrophobicContact CE2-CD1 4.29Å; E41-L63 HydrophobicContact CB-CD1 4.14Å; Y42-L63 HydrophobicContact CD2-CD1 4.11Å; N57-L63 VanDerWaalsContact OD1-CD1 3.31Å; N57-L63 WeakPolarHBondContact OD1-CD1 3.3Å; Q59-L63 PolarHBondContact O-N 3.14Å; Q59-L63 VanDerWaalsContact O-N 3.07Å; K60-L63 PolarHBondContact O-N 2.97Å; D61-L63 VanDerWaalsContact C-N 3.34Å; D61-L63 PolarHBondContact O-N 2.9Å; L63-R67 WeakPolarHBondContact O-CB 3.43Å; L63-R67 VanDerWaalsContact O-CD 3.26Å; L63-R67 WeakPolarHBondContact O-CD 3.25Å; L63-R67 WeakPolarHBondContact O-CG 3.45Å; L63-R67 PolarHBondContact O-N 3.24Å; L63-R67 VanDerWaalsContact O-N 3.1Å
64E98.4Very high98.3Very high121 Ų12173.6 Ų73.657%0.56537%0.368SS*.Hα-helixtrans-70.2-41.5176.1-75.7176.8179.400111.6K60 D61 I62 R67 A68K60-E64 WeakPolarHBondContact O-CB 3.38Å; K60-E64 VanDerWaalsContact O-CG 3.28Å; K60-E64 WeakPolarHBondContact O-CG 3.47Å; K60-E64 PolarHBondContact O-N 3.19Å; D61-E64 PolarHBondContact O-N 3.41Å; I62-E64 VanDerWaalsContact C-N 3.32Å; I62-E64 PolarHBondContact O-N 2.97Å; E64-R67 PolarHBondContact O-N 3.33Å; E64-A68 WeakPolarHBondContact O-CB 3.49Å; E64-A68 PolarHBondContact O-N 3.42Å
65D98.3Very high98.2Very high117 Ų11771.1 Ų71.163%0.62635%0.353SS*.Hα-helixtrans-61.9-45.3175.4-77.2-13.3000111.6D61 I62 R67 A68 A69D61-D65 PolarHBondContact O-N 2.67Å; I62-D65 PolarHBondContact O-N 3.25Å; D65-R67 PolarHBondContact O-N 3.15Å; D65-A68 CarbonylContact O-C 3.45Å; D65-A68 PolarHBondContact O-N 2.95Å; D65-A68 VanDerWaalsContact O-N 3.13Å; D65-A69 PolarHBondContact O-N 2.83Å
66E98.3Very high98.1Very high35 Ų3571.6 Ų71.616%0.16436%0.355CS..Hα-helixtrans-64.3-38.8177.5-71.3-65.4157.900112.5F21 F35 Y42 I62 A68 A69F21-E66 WeakPolarHBondContact CE1-OE2 3.4Å; F35-E66 HydrophobicContact CD1-CB 4.06Å; F35-E66 HydrophobicContact CD2-CB 3.87Å; F35-E66 HydrophobicContact CD2-CG 4.48Å; F35-E66 HydrophobicContact CE1-CB 3.86Å; F35-E66 VanDerWaalsContact CE1-O 3.32Å; F35-E66 WeakPolarHBondContact CE1-O 3.04Å; F35-E66 HydrophobicContact CE2-CB 3.65Å; F35-E66 HydrophobicContact CG-CB 4.07Å; F35-E66 HydrophobicContact CZ-CB 3.65Å; Y42-E66 HydrophobicContact CE2-CG 3.99Å; Y42-E66 VanDerWaalsContact OH-CG 3.26Å; Y42-E66 WeakPolarHBondContact OH-CG 3.29Å; Y42-E66 PolarHBondContact OH-OE1 3.03Å; Y42-E66 VanDerWaalsContact OH-OE1 3.11Å; I62-E66 HydrophobicContact CG2-CG 4.34Å; I62-E66 WeakPolarHBondContact O-CB 3.26Å; I62-E66 VanDerWaalsContact O-CG 3.27Å; I62-E66 WeakPolarHBondContact O-CG 3.22Å; I62-E66 PolarHBondContact O-N 3.26Å; E66-A68 VanDerWaalsContact C-N 3.31Å; E66-A68 PolarHBondContact O-N 3.22Å; E66-A69 VanDerWaalsContact O-CB 3.29Å; E66-A69 WeakPolarHBondContact O-CB 3.49Å; E66-A69 PolarHBondContact O-N 3.37Å
67R98.5Very high98Very high119 Ų11971.8 Ų71.845%0.44936%0.36SS..Hα-helixtrans-64.8-37.1172.8-73.8165.4-179.2174.2-1.1111.8F35 G40 L63 E64 D65 A69F35-R67 HydrophobicContact CE2-CG 4.34Å; F35-R67 HydrophobicContact CZ-CG 3.87Å; G40-R67 VanDerWaalsContact O-CZ 3.26Å; G40-R67 PolarHBondContact O-NE 2.88Å; G40-R67 PolarHBondContact O-NH2 2.79Å; L63-R67 WeakPolarHBondContact O-CB 3.43Å; L63-R67 VanDerWaalsContact O-CD 3.26Å; L63-R67 WeakPolarHBondContact O-CD 3.25Å; L63-R67 WeakPolarHBondContact O-CG 3.45Å; L63-R67 PolarHBondContact O-N 3.24Å; L63-R67 VanDerWaalsContact O-N 3.1Å; E64-R67 PolarHBondContact O-N 3.33Å; D65-R67 PolarHBondContact O-N 3.15Å; R67-A69 VanDerWaalsContact C-N 3.31Å
68A98.6Very high97.9Very high38 Ų3871 Ų7131%0.31435%0.354SS..Hα-helixtrans-74.9-19.2178.700000113.1E64 D65 E66 V70 D71 T72E64-A68 WeakPolarHBondContact O-CB 3.49Å; E64-A68 PolarHBondContact O-N 3.42Å; D65-A68 CarbonylContact O-C 3.45Å; D65-A68 PolarHBondContact O-N 2.95Å; D65-A68 VanDerWaalsContact O-N 3.13Å; E66-A68 VanDerWaalsContact C-N 3.31Å; E66-A68 PolarHBondContact O-N 3.22Å; A68-V70 PolarHBondContact O-N 3.06Å; A68-D71 PolarHBondContact O-N 3.28Å; A68-T72 HydrophobicContact CB-CG2 4.13Å; A68-T72 PolarHBondContact O-N 2.91Å; A68-T72 PolarHBondContact O-OG1 3.25Å; A68-T72 VanDerWaalsContact O-OG1 3.13Å
69A98.6Very high97.7Very high8 Ų869 Ų697%0.06635%0.347CS..Hα-helixtrans-56.7-25.6-176.900000114F21 D65 E66 R67 D71 T72 Y73 C74F21-A69 HydrophobicContact CD1-CB 3.75Å; F21-A69 HydrophobicContact CD2-CB 4.29Å; F21-A69 HydrophobicContact CE1-CB 3.87Å; F21-A69 HydrophobicContact CE2-CB 4.33Å; F21-A69 HydrophobicContact CG-CB 3.97Å; F21-A69 HydrophobicContact CZ-CB 4.12Å; D65-A69 PolarHBondContact O-N 2.83Å; E66-A69 VanDerWaalsContact O-CB 3.29Å; E66-A69 WeakPolarHBondContact O-CB 3.49Å; E66-A69 PolarHBondContact O-N 3.37Å; R67-A69 VanDerWaalsContact C-N 3.31Å; A69-D71 VanDerWaalsContact C-N 3.25Å; A69-D71 PolarHBondContact O-N 2.71Å; A69-T72 WeakPolarHBondContact CA-OG1 3.26Å; A69-Y73 WeakPolarHBondContact O-CA 3.12Å; A69-Y73 VanDerWaalsContact O-CB 3.31Å; A69-Y73 WeakPolarHBondContact O-CB 3.31Å; A69-Y73 PolarHBondContact O-N 2.85Å; A69-C74 PolarHBondContact O-N 2.82Å
70V98.6Very high97.4Very high15 Ų1570.5 Ų70.59%0.09136%0.36CS..Iπ-helixtrans-56.5-42.4172.9-172.40000111.1V19 F21 S37 A68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.71Å; V19-V70 HydrophobicContact CG1-CG1 3.89Å; V19-V70 WeakPolarHBondContact O-CG1 3.45Å; F21-V70 HydrophobicContact CB-CG2 4.01Å; S37-V70 VanDerWaalsContact CB-CG2 3.41Å; A68-V70 PolarHBondContact O-N 3.06Å; V70-C74 WeakPolarHBondContact O-CB 3.33Å; V70-R75 PolarHBondContact O-N 3.37Å
71D98.4Very high97.1Very high95 Ų9565 Ų6551%0.50834%0.34SS..Iπ-helixtrans-90.4-51.2-179.9-75.6-58.9000112A68 A69 Y73 R75 H76A68-D71 PolarHBondContact O-N 3.28Å; A69-D71 VanDerWaalsContact C-N 3.25Å; A69-D71 PolarHBondContact O-N 2.71Å; D71-Y73 PolarHBondContact O-N 3.46Å; D71-R75 WeakPolarHBondContact OD1-CD 3.43Å; D71-R75 IonicContact OD1-CZ 2.71Å; D71-R75 IonicContact OD1-NE 3.54Å; D71-R75 IonicContact OD1-NH1 3.61Å; D71-R75 PolarHBondContact OD1-NH1 2.81Å; D71-R75 IonicContact OD2-NH1 3.55Å; D71-R75 PolarHBondContact OD2-NH1 3.2Å; D71-H76 PolarHBondContact O-N 2.97Å
72T98.1Very high96.7Very high93 Ų9363.2 Ų63.257%0.57133%0.328SS*.Iπ-helixtrans-73-29.9-169.860.70000112.7A68 A69 H76A68-T72 HydrophobicContact CB-CG2 4.13Å; A68-T72 PolarHBondContact O-N 2.91Å; A68-T72 PolarHBondContact O-OG1 3.25Å; A68-T72 VanDerWaalsContact O-OG1 3.13Å; A69-T72 WeakPolarHBondContact CA-OG1 3.26Å; T72-H76 WeakPolarHBondContact O-CB 3.42Å
73Y97.9Very high96.2Very high108 Ų10864.6 Ų64.642%0.42434%0.341SS..Iπ-helixtrans-108.5-60.1179.9-178.2-103000111.5F21 A69 D71 N77F21-Y73 HydrophobicContact CD2-CD1 4.33Å; F21-Y73 AromaticContact CE2-CD1 3.99Å; F21-Y73 HydrophobicContact CE2-CD1 3.99Å; F21-Y73 HydrophobicContact CE2-CE1 4.31Å; A69-Y73 WeakPolarHBondContact O-CA 3.12Å; A69-Y73 VanDerWaalsContact O-CB 3.31Å; A69-Y73 WeakPolarHBondContact O-CB 3.31Å; A69-Y73 PolarHBondContact O-N 2.85Å; D71-Y73 PolarHBondContact O-N 3.46Å; Y73-N77 VanDerWaalsContact CD2-ND2 3.29Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.32Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.4Å; Y73-N77 WeakPolarHBondContact O-CB 3.49Å; Y73-N77 PolarHBondContact O-N 2.94Å; Y73-N77 PolarHBondContact O-ND2 2.64Å; Y73-N77 VanDerWaalsContact O-ND2 3.15Å
74C98.3Very high95.4Very high0 Ų069 Ų690%036%0.36CS..Iπ-helixtrans-68-57.9-171.3-64.50000113.2C10 F12 V19 F21 A69 V70 H76 N77 Y78C10-C74 HydrophobicContact CB-CB 3.67Å; C10-C74 WeakPolarHBondContact CB-SG 3.29Å; C10-C74 WeakPolarHBondContact SG-CA 3.21Å; C10-C74 WeakPolarHBondContact SG-CB 3.16Å; C10-C74 CovalentContact SG-SG 2.04Å; C10-C74 PolarHBondContact SG-SG 3.18Å; F12-C74 HydrophobicContact CE1-CB 4.17Å; F12-C74 HydrophobicContact CZ-CB 3.98Å; F12-C74 WeakPolarHBondContact CZ-O 3.5Å; V19-C74 HydrophobicContact CG1-CB 3.52Å; F21-C74 VanDerWaalsContact CD2-SG 3.51Å; A69-C74 PolarHBondContact O-N 2.82Å; V70-C74 WeakPolarHBondContact O-CB 3.33Å; C74-H76 VanDerWaalsContact C-N 3.34Å; C74-H76 PolarHBondContact O-N 3.36Å; C74-N77 PolarHBondContact O-N 3.4Å; C74-Y78 WeakPolarHBondContact O-CB 3.37Å; C74-Y78 PolarHBondContact O-N 3.4Å
75R97.9Very high94.6Very high74 Ų7467.1 Ų67.128%0.27936%0.357SS..Iπ-helixtrans-64.8-39.7-179.8-71.9-172.4-175.695.63.7112T16 V19 V70 D71 Y78 G79T16-R75 HydrophobicContact CG2-CG 4.46Å; T16-R75 PolarHBondContact O-NE 2.77Å; V19-R75 HydrophobicContact CG2-CG 3.93Å; V70-R75 PolarHBondContact O-N 3.37Å; D71-R75 WeakPolarHBondContact OD1-CD 3.43Å; D71-R75 IonicContact OD1-CZ 2.71Å; D71-R75 IonicContact OD1-NE 3.54Å; D71-R75 IonicContact OD1-NH1 3.61Å; D71-R75 PolarHBondContact OD1-NH1 2.81Å; D71-R75 IonicContact OD2-NH1 3.55Å; D71-R75 PolarHBondContact OD2-NH1 3.2Å; R75-Y78 PolarHBondContact O-N 2.87Å; R75-G79 PolarHBondContact O-N 3.02Å
76H96.6Very high93.9Very high116 Ų11665.4 Ų65.454%0.53735%0.35SS..Hα-helixtrans-54.9-55.4174.2179.372.3000111.6D71 T72 C74 Y78 G79 V80D71-H76 PolarHBondContact O-N 2.97Å; T72-H76 WeakPolarHBondContact O-CB 3.42Å; C74-H76 VanDerWaalsContact C-N 3.34Å; C74-H76 PolarHBondContact O-N 3.36Å; H76-Y78 PolarHBondContact O-N 3.06Å; H76-G79 PolarHBondContact O-N 3.28Å; H76-V80 WeakPolarHBondContact O-CG2 3.31Å; H76-V80 PolarHBondContact O-N 3.46Å; H76-V80 VanDerWaalsContact O-N 3.12Å
77N96.1Very high92.6Very high57 Ų5769.2 Ų69.231%0.30537%0.369SS..Hα-helixtrans-64.4-41-179.1-73.3-27.4000111.7Y73 C74 G79 V80 V81Y73-N77 VanDerWaalsContact CD2-ND2 3.29Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.32Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.4Å; Y73-N77 WeakPolarHBondContact O-CB 3.49Å; Y73-N77 PolarHBondContact O-N 2.94Å; Y73-N77 PolarHBondContact O-ND2 2.64Å; Y73-N77 VanDerWaalsContact O-ND2 3.15Å; C74-N77 PolarHBondContact O-N 3.4Å; N77-G79 VanDerWaalsContact C-N 3.32Å; N77-G79 PolarHBondContact O-N 2.78Å; N77-V80 WeakPolarHBondContact O-CB 3.48Å; N77-V80 PolarHBondContact O-N 3.06Å; N77-V80 VanDerWaalsContact O-N 3.11Å; N77-V81 WeakPolarHBondContact O-CG1 3.44Å; N77-V81 VanDerWaalsContact O-CG2 3.29Å; N77-V81 WeakPolarHBondContact O-CG2 3.46Å; N77-V81 PolarHBondContact O-N 2.86Å
78Y95.1Very high90.8Very high32 Ų3273.4 Ų73.413%0.12538%0.384CS..Hα-helixtrans-55.2-47.8175.4-170.5-84.1000111.5F12 T16 C74 R75 H76 V80 V81 E82 V86F12-Y78 HydrophobicContact CB-CE2 4.31Å; F12-Y78 AromaticContact CD1-CD2 3.54Å; F12-Y78 HydrophobicContact CD1-CD2 3.54Å; F12-Y78 HydrophobicContact CD1-CE2 4.09Å; F12-Y78 HydrophobicContact CD1-CG 4.08Å; F12-Y78 AromaticContact CD2-CD2 3.89Å; F12-Y78 HydrophobicContact CD2-CD2 3.89Å; F12-Y78 HydrophobicContact CD2-CE2 4.34Å; F12-Y78 AromaticContact CE1-CD2 3.59Å; F12-Y78 HydrophobicContact CE1-CD2 3.59Å; F12-Y78 AromaticContact CE1-CG 3.83Å; F12-Y78 HydrophobicContact CE1-CG 3.83Å; F12-Y78 AromaticContact CE2-CD2 3.91Å; F12-Y78 HydrophobicContact CE2-CD2 3.91Å; F12-Y78 AromaticContact CG-CD2 3.72Å; F12-Y78 HydrophobicContact CG-CD2 3.72Å; F12-Y78 AromaticContact CG-CE2 3.99Å; F12-Y78 HydrophobicContact CG-CE2 3.99Å; F12-Y78 AromaticContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CG 4.18Å; T16-Y78 HydrophobicContact CG2-CD1 3.36Å; T16-Y78 HydrophobicContact CG2-CD2 4.5Å; T16-Y78 HydrophobicContact CG2-CE1 3.75Å; T16-Y78 HydrophobicContact CG2-CG 3.79Å; C74-Y78 WeakPolarHBondContact O-CB 3.37Å; C74-Y78 PolarHBondContact O-N 3.4Å; R75-Y78 PolarHBondContact O-N 2.87Å; H76-Y78 PolarHBondContact O-N 3.06Å; Y78-V80 VanDerWaalsContact C-N 3.29Å; Y78-V80 PolarHBondContact O-N 3.13Å; Y78-V81 PolarHBondContact O-N 2.8Å; Y78-V81 VanDerWaalsContact O-N 3.1Å; Y78-E82 HydrophobicContact CD1-CB 4.03Å; Y78-E82 WeakPolarHBondContact CD1-OE2 3.28Å; Y78-E82 HydrophobicContact CE1-CB 3.81Å; Y78-E82 WeakPolarHBondContact CE1-OE2 3.36Å; Y78-E82 WeakPolarHBondContact O-CA 3.33Å; Y78-E82 VanDerWaalsContact O-CB 3.22Å; Y78-E82 WeakPolarHBondContact O-CB 3.22Å; Y78-E82 WeakPolarHBondContact O-CG 3.43Å; Y78-E82 PolarHBondContact O-N 2.84Å; Y78-V86 HydrophobicContact CE2-CG2 4.18Å
79G93.9Very high88.7Confident44 Ų4486.5 Ų86.545%0.45443%0.426SS..Hα-helixtrans-62.7-33.4177.400000113.7R75 H76 N77R75-G79 PolarHBondContact O-N 3.02Å; H76-G79 PolarHBondContact O-N 3.28Å; N77-G79 VanDerWaalsContact C-N 3.32Å; N77-G79 PolarHBondContact O-N 2.78Å
80V93.6Very high88.2Confident86 Ų8690.5 Ų90.552%0.52144%0.444SS..Hα-helixtrans-68.8-39173.5174.50000111H76 N77 Y78H76-V80 WeakPolarHBondContact O-CG2 3.31Å; H76-V80 PolarHBondContact O-N 3.46Å; H76-V80 VanDerWaalsContact O-N 3.12Å; N77-V80 WeakPolarHBondContact O-CB 3.48Å; N77-V80 PolarHBondContact O-N 3.06Å; N77-V80 VanDerWaalsContact O-N 3.11Å; Y78-V80 VanDerWaalsContact C-N 3.29Å; Y78-V80 PolarHBondContact O-N 3.13Å
81V91.3Very high87.7Confident46 Ų4694.4 Ų94.428%0.27946%0.462SS..Hα-helixtrans-97.2-20.6-170-54.40000116.5N77 Y78 S83 F84 T85N77-V81 WeakPolarHBondContact O-CG1 3.44Å; N77-V81 VanDerWaalsContact O-CG2 3.29Å; N77-V81 WeakPolarHBondContact O-CG2 3.46Å; N77-V81 PolarHBondContact O-N 2.86Å; Y78-V81 PolarHBondContact O-N 2.8Å; Y78-V81 VanDerWaalsContact O-N 3.1Å; V81-S83 PolarHBondContact O-N 2.77Å; V81-S83 VanDerWaalsContact O-N 3.14Å; V81-F84 HydrophobicContact CB-CD1 4.19Å; V81-F84 HydrophobicContact CB-CE1 3.4Å; V81-F84 VanDerWaalsContact CB-CE1 3.4Å; V81-F84 HydrophobicContact CB-CE2 3.99Å; V81-F84 HydrophobicContact CB-CZ 3.25Å; V81-F84 HydrophobicContact CG1-CE1 3.53Å; V81-F84 HydrophobicContact CG1-CE2 4.34Å; V81-F84 HydrophobicContact CG1-CZ 3.29Å; V81-F84 WeakPolarHBondContact O-CD1 3.44Å; V81-F84 VanDerWaalsContact O-CG 3.25Å; V81-F84 WeakPolarHBondContact O-CG 3.47Å; V81-F84 PolarHBondContact O-N 2.88Å; V81-T85 PolarHBondContact O-N 3.16Å; V81-T85 VanDerWaalsContact O-N 3.07Å; V81-T85 PolarHBondContact O-OG1 3.05Å
82E89.6Confident87.1Confident62 Ų6294.4 Ų94.429%0.2946%0.46SS..Hα-helixtrans-59.2-33.6-170.859.3167.9-148.700112.9Y78 F84 V86 Q87Y78-E82 HydrophobicContact CD1-CB 4.03Å; Y78-E82 WeakPolarHBondContact CD1-OE2 3.28Å; Y78-E82 HydrophobicContact CE1-CB 3.81Å; Y78-E82 WeakPolarHBondContact CE1-OE2 3.36Å; Y78-E82 WeakPolarHBondContact O-CA 3.33Å; Y78-E82 VanDerWaalsContact O-CB 3.22Å; Y78-E82 WeakPolarHBondContact O-CB 3.22Å; Y78-E82 WeakPolarHBondContact O-CG 3.43Å; Y78-E82 PolarHBondContact O-N 2.84Å; E82-F84 PolarHBondContact O-N 2.79Å; E82-V86 HydrophobicContact CB-CB 4.41Å; E82-V86 PolarHBondContact O-N 3.33Å; E82-Q87 PolarHBondContact O-N 2.86Å; E82-Q87 PolarHBondContact OE1-NE2 3.27Å; E82-Q87 VanDerWaalsContact OE1-NE2 3.09Å
83S85.3Confident86.4Confident75 Ų7594.5 Ų94.552%0.52445%0.453SS..Hα-helixtrans-60-28.8179.762.70000112.6V81V81-S83 PolarHBondContact O-N 2.77Å; V81-S83 VanDerWaalsContact O-N 3.14Å
84F81.8Confident85.7Confident109 Ų10993.6 Ų93.648%0.47846%0.455SS..Hα-helixtrans-107.6-25.4-178.867.5-103.8000114.6V81 E82 R88V81-F84 HydrophobicContact CB-CD1 4.19Å; V81-F84 HydrophobicContact CB-CE1 3.4Å; V81-F84 VanDerWaalsContact CB-CE1 3.4Å; V81-F84 HydrophobicContact CB-CE2 3.99Å; V81-F84 HydrophobicContact CB-CZ 3.25Å; V81-F84 HydrophobicContact CG1-CE1 3.53Å; V81-F84 HydrophobicContact CG1-CE2 4.34Å; V81-F84 HydrophobicContact CG1-CZ 3.29Å; V81-F84 WeakPolarHBondContact O-CD1 3.44Å; V81-F84 VanDerWaalsContact O-CG 3.25Å; V81-F84 WeakPolarHBondContact O-CG 3.47Å; V81-F84 PolarHBondContact O-N 2.88Å; E82-F84 PolarHBondContact O-N 2.79Å; F84-R88 VanDerWaalsContact O-CD 3.31Å; F84-R88 WeakPolarHBondContact O-CD 3.44Å; F84-R88 WeakPolarHBondContact O-CG 3.4Å; F84-R88 PolarHBondContact O-NE 2.74Å
85T82.9Confident84.9Confident81 Ų8199.9 Ų99.950%0.49749%0.485SS..Hα-helixtrans-101.1-34.6-177.253.70000114.6V81V81-T85 PolarHBondContact O-N 3.16Å; V81-T85 VanDerWaalsContact O-N 3.07Å; V81-T85 PolarHBondContact O-OG1 3.05Å
86V81.8Confident84Confident80 Ų80101.7 Ų101.749%0.48550%0.5SS..THydrogen-bonded Turntrans-110.8-42.6-169.9-177.70000111.6Y78 E82 R88Y78-V86 HydrophobicContact CE2-CG2 4.18Å; E82-V86 HydrophobicContact CB-CB 4.41Å; E82-V86 PolarHBondContact O-N 3.33Å; V86-R88 PolarHBondContact O-N 2.62Å
87Q72Confident83Confident116 Ų116100.6 Ų100.654%0.54250%0.497SS..SBendtrans-78.37.4-176.5-65.4177.6-300113.8E82 R89E82-Q87 PolarHBondContact O-N 2.86Å; E82-Q87 PolarHBondContact OE1-NE2 3.27Å; E82-Q87 VanDerWaalsContact OE1-NE2 3.09Å; Q87-R89 PolarHBondContact O-N 2.85Å
88R59.6Low81.9Confident207 Ų207104.3 Ų104.378%0.78151%0.513SS*.  trans-65.596.5174.7-80.2-174.5173.6-164.8-2.4110.5F84 V86F84-R88 VanDerWaalsContact O-CD 3.31Å; F84-R88 WeakPolarHBondContact O-CD 3.44Å; F84-R88 WeakPolarHBondContact O-CG 3.4Å; F84-R88 PolarHBondContact O-NE 2.74Å; V86-R88 PolarHBondContact O-N 2.62Å
89R56Low80.7Confident313 Ų313110.8 Ų110.8100%1.18155%0.548SS*.  trans-105.70153.8-78.6-174.8175.1-173.5-0.6109.1Q87Q87-R89 PolarHBondContact O-N 2.85Å

Retrieved 89 of 89 residues in 30.8 ms (Link to these results)

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