A0A090KKL2_HUMAN Loading...

HLA class II antigen

AlphaFold DB (A0A2S0SYT8), UniProt , Accession A0A090KKL2, Species HUMAN (Homo sapiens, Human), Gene HLA-DQB1, Length 183 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
1D82.6Confident96.2Very high212 Ų21299.4 Ų99.4100%1.13451%0.506SS*.  01460-55.5-21000111.2
2F94.2Very high96.2Very high151 Ų15197.2 Ų97.266%0.66249%0.49SS*.  trans-123.9149.2171.865.2-89.9000109.3Y27 N28F2-Y27 HydrophobicContact CB-CE2 4.17Å; F2-Y27 WeakPolarHBondContact CB-OH 3.39Å; F2-Y27 HydrophobicContact CD2-CE2 4.17Å; F2-N28 WeakPolarHBondContact CA-OD1 3.39Å
3V97.9Very high96.2Very high77 Ų7796.4 Ų96.447%0.46749%0.493SS..  trans-126.9132.5178.9-178.20000109.1Q5 N28V3-Q5 HydrophobicContact CG1-CG 3.88Å; V3-N28 PolarHBondContact N-OD1 2.91Å; V3-N28 WeakPolarHBondContact O-CA 3.28Å; V3-N28 PolarHBondContact O-N 3.39Å
4F97.8Very high96.1Very high111 Ų11198.6 Ų98.649%0.48751%0.507SS..EExtended strand (participates in β ladder)trans-113.6135.5169.4-170.1-87.9000109.2Y25 Y27 Y32F4-Y25 HydrophobicContact CE1-CD1 4.38Å; F4-Y25 AromaticContact CZ-CD1 3.98Å; F4-Y25 HydrophobicContact CZ-CD1 3.98Å; F4-Y27 HydrophobicContact CD2-CD2 4.24Å; F4-Y32 HydrophobicContact CD2-CE1 4.48Å; F4-Y32 AromaticContact CE2-CE1 3.6Å; F4-Y32 HydrophobicContact CE2-CE1 3.6Å; F4-Y32 AromaticContact CE2-CZ 3.88Å; F4-Y32 VanDerWaalsContact CE2-OH 3.3Å; F4-Y32 WeakPolarHBondContact CE2-OH 3.34Å; F4-Y32 HydrophobicContact CZ-CE1 4.12Å; F4-Y32 WeakPolarHBondContact CZ-OH 3.15Å
5Q98.4Very high95.8Very high66 Ų6693.9 Ų93.931%0.30849%0.493SS..EExtended strand (participates in β ladder)trans-131.8140.6179.4-48.6169.165.300110.3V3 I26 N28V3-Q5 HydrophobicContact CG1-CG 3.88Å; Q5-I26 HydrophobicContact CB-CB 4.18Å; Q5-I26 PolarHBondContact N-O 2.94Å; Q5-I26 PolarHBondContact O-N 2.82Å; Q5-N28 PolarHBondContact NE2-O 2.8Å
6F97.7Very high95.8Very high123 Ų12391.5 Ų91.554%0.53948%0.483SS..EExtended strand (participates in β ladder)trans-116.5135.5169.6173.4-89.7000108.6T23 R24 Y25F6-T23 HydrophobicContact CD2-CG2 3.92Å; F6-T23 HydrophobicContact CE1-CG2 4.47Å; F6-T23 HydrophobicContact CE2-CG2 3.09Å; F6-T23 HydrophobicContact CZ-CG2 3.42Å; F6-T23 VanDerWaalsContact CZ-CG2 3.42Å; F6-R24 WeakPolarHBondContact CA-O 3.42Å; F6-Y25 HydrophobicContact CD2-CD1 4.06Å; F6-Y25 AromaticContact CD2-CE1 3.63Å; F6-Y25 HydrophobicContact CD2-CE1 3.63Å; F6-Y25 HydrophobicContact CD2-CE2 4.49Å; F6-Y25 AromaticContact CD2-CZ 3.87Å; F6-Y25 AromaticContact CE2-CE1 3.95Å; F6-Y25 HydrophobicContact CE2-CE1 3.95Å; F6-Y25 HydrophobicContact CE2-CE2 4.36Å; F6-Y25 AromaticContact CE2-CZ 3.73Å
7K98.2Very high95.8Very high84 Ų8494.5 Ų94.537%0.36549%0.494SS..EExtended strand (participates in β ladder)trans-132.1114.8175.1-60-170.6178-170.50110.6M9 T23 R24 I26K7-M9 HydrophobicContact CB-CG 4.33Å; K7-M9 HydrophobicContact CB-SD 4.25Å; K7-T23 CarbonylContact O-C 3.41Å; K7-T23 WeakPolarHBondContact O-CA 3.49Å; K7-R24 HydrophobicContact CB-CB 4.35Å; K7-R24 PolarHBondContact N-O 3.31Å; K7-R24 PolarHBondContact O-N 3.34Å; K7-I26 HydrophobicContact CD-CD1 4.05Å; K7-I26 HydrophobicContact CG-CD1 4.32Å
8G97.4Very high95.8Very high55 Ų5597.9 Ų97.957%0.56750%0.499SS*.EExtended strand (participates in β ladder)trans-91.4106.7166.300000109.9
9M98.1Very high95.9Very high67 Ų6793.4 Ų93.433%0.3348%0.477SS..EExtended strand (participates in β ladder)trans-105.8137.3-176.6-55.1-69.3-65.500109.8K7 Y11 G21 V22K7-M9 HydrophobicContact CB-CG 4.33Å; K7-M9 HydrophobicContact CB-SD 4.25Å; M9-Y11 HydrophobicContact CB-CD2 4.43Å; M9-Y11 HydrophobicContact CB-CE2 3.66Å; M9-Y11 HydrophobicContact CE-CE1 4.49Å; M9-G21 CarbonylContact O-C 3.54Å; M9-G21 WeakPolarHBondContact O-CA 3.41Å; M9-V22 HydrophobicContact CB-CB 4.31Å; M9-V22 WeakPolarHBondContact CB-O 3.47Å; M9-V22 PolarHBondContact N-O 3.44Å; M9-V22 PolarHBondContact O-N 3.01Å
10C98Very high96Very high44 Ų4493.2 Ų93.230%0.29747%0.469SS..EExtended strand (participates in β ladder)trans-123.1121.4172.9-61.20000109F12 C74C10-F12 HydrophobicContact CB-CD2 4.42Å; C10-F12 HydrophobicContact CB-CE2 3.46Å; C10-F12 VanDerWaalsContact CB-CE2 3.46Å; C10-F12 HydrophobicContact CB-CZ 3.52Å; C10-C74 HydrophobicContact CB-CB 3.57Å; C10-C74 WeakPolarHBondContact CB-SG 3.39Å; C10-C74 WeakPolarHBondContact SG-CA 3.39Å; C10-C74 WeakPolarHBondContact SG-CB 3.32Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.25Å
11Y97.6Very high96.1Very high103 Ų10388.8 Ų88.840%0.40445%0.448SS..EExtended strand (participates in β ladder)trans-107.4125177.9-59.2-86.4000109.4M9 V19 R20 V22M9-Y11 HydrophobicContact CB-CD2 4.43Å; M9-Y11 HydrophobicContact CB-CE2 3.66Å; M9-Y11 HydrophobicContact CE-CE1 4.49Å; Y11-V19 WeakPolarHBondContact O-CA 3.37Å; Y11-R20 PolarHBondContact N-O 3.12Å; Y11-R20 PolarHBondContact O-N 2.9Å; Y11-V22 HydrophobicContact CD2-CG2 4.11Å; Y11-V22 HydrophobicContact CE2-CB 4.15Å; Y11-V22 HydrophobicContact CE2-CG2 3.84Å
12F96.8Very high96.9Very high73 Ų7379 Ų7932%0.3240%0.396SS..EExtended strand (participates in β ladder)trans-113.2131.3-174.8-60.1-83000109.6C10 G15 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.42Å; C10-F12 HydrophobicContact CB-CE2 3.46Å; C10-F12 VanDerWaalsContact CB-CE2 3.46Å; C10-F12 HydrophobicContact CB-CZ 3.52Å; F12-G15 WeakPolarHBondContact CB-O 3.11Å; F12-V19 HydrophobicContact CD1-CG1 4.08Å; F12-V19 HydrophobicContact CD1-CG2 3.8Å; F12-V19 HydrophobicContact CE1-CG1 3.8Å; F12-V19 HydrophobicContact CE1-CG2 4.07Å; F12-C74 HydrophobicContact CE1-CB 4.21Å; F12-C74 HydrophobicContact CZ-CB 4Å; F12-C74 WeakPolarHBondContact CZ-O 3.49Å; F12-Y78 HydrophobicContact CB-CD2 4.3Å; F12-Y78 HydrophobicContact CB-CE2 4.08Å; F12-Y78 AromaticContact CD1-CD2 3.35Å; F12-Y78 HydrophobicContact CD1-CD2 3.35Å; F12-Y78 AromaticContact CD1-CE2 3.91Å; F12-Y78 HydrophobicContact CD1-CE2 3.91Å; F12-Y78 HydrophobicContact CD1-CG 4Å; F12-Y78 AromaticContact CD2-CD2 3.87Å; F12-Y78 HydrophobicContact CD2-CD2 3.87Å; F12-Y78 HydrophobicContact CD2-CE2 4.33Å; F12-Y78 AromaticContact CE1-CD2 3.5Å; F12-Y78 HydrophobicContact CE1-CD2 3.5Å; F12-Y78 VanDerWaalsContact CE1-CD2 3.5Å; F12-Y78 HydrophobicContact CE1-CE2 4.48Å; F12-Y78 AromaticContact CE1-CG 3.82Å; F12-Y78 HydrophobicContact CE1-CG 3.82Å; F12-Y78 AromaticContact CE2-CD2 3.97Å; F12-Y78 HydrophobicContact CE2-CD2 3.97Å; F12-Y78 AromaticContact CG-CD2 3.56Å; F12-Y78 HydrophobicContact CG-CD2 3.56Å; F12-Y78 AromaticContact CG-CE2 3.84Å; F12-Y78 HydrophobicContact CG-CE2 3.84Å; F12-Y78 AromaticContact CZ-CD2 3.8Å; F12-Y78 HydrophobicContact CZ-CD2 3.8Å; F12-Y78 HydrophobicContact CZ-CG 4.24Å
13T96.4Very high97.1Very high87 Ų8772.4 Ų72.453%0.53437%0.368SS..EExtended strand (participates in β ladder)trans-130.7131.8174.2-55.20000108.9R18T13-R18 PolarHBondContact N-O 2.85Å; T13-R18 PolarHBondContact O-N 3.16Å
14N94.4Very high97.1Very high127 Ų12772.2 Ų72.268%0.67936%0.359SS*.THydrogen-bonded Turntrans50.558.3-172-160.523.6000112.1T16 E17N14-T16 PolarHBondContact O-N 3.19Å; N14-E17 HydrophobicContact CB-CB 4.21Å; N14-E17 PolarHBondContact ND2-OE2 3.29Å; N14-E17 WeakPolarHBondContact O-CB 3.45Å; N14-E17 PolarHBondContact O-N 3.02Å; N14-E17 VanDerWaalsContact O-N 3.15Å
15G92Very high97.1Very high29 Ų2968.5 Ų68.530%0.29934%0.342SS..THydrogen-bonded Turntrans65.1-120.7-172.200000111.4F12 Y78F12-G15 WeakPolarHBondContact CB-O 3.11Å; G15-Y78 WeakPolarHBondContact CA-OH 3.41Å
16T95.7Very high97.1Very high55 Ų5565.9 Ų65.934%0.33733%0.33SS..THydrogen-bonded Turntrans-103.219.9176.556.90000112N14 R75 Y78N14-T16 PolarHBondContact O-N 3.19Å; T16-R75 PolarHBondContact O-NH1 3.44Å; T16-Y78 HydrophobicContact CG2-CD1 3.31Å; T16-Y78 HydrophobicContact CG2-CD2 4.34Å; T16-Y78 HydrophobicContact CG2-CE1 3.67Å; T16-Y78 HydrophobicContact CG2-CG 3.71Å
17E94.8Very high97.1Very high143 Ų14364.4 Ų64.467%0.66832%0.321SS*.THydrogen-bonded Turntrans-65.3-53.7175.5-171.4-178.3164.500110.7N14N14-E17 HydrophobicContact CB-CB 4.21Å; N14-E17 PolarHBondContact ND2-OE2 3.29Å; N14-E17 WeakPolarHBondContact O-CB 3.45Å; N14-E17 PolarHBondContact O-N 3.02Å; N14-E17 VanDerWaalsContact O-N 3.15Å
18R96.9Very high97.1Very high156 Ų15663.6 Ų63.659%0.58932%0.321SS*.EExtended strand (participates in β ladder)trans-115122.6174.5-176.1176.2-179.4168.90.7110.2T13 D38T13-R18 PolarHBondContact N-O 2.85Å; T13-R18 PolarHBondContact O-N 3.16Å; R18-D38 IonicContact NH2-OD2 3.7Å; R18-D38 PolarHBondContact NH2-OD2 3.36Å
19V98.1Very high97.1Very high11 Ų1172.5 Ų72.57%0.06734%0.337CS..EExtended strand (participates in β ladder)trans-127.2127.9178.9-1750000108.9Y11 F12 V70 C74 R75Y11-V19 WeakPolarHBondContact O-CA 3.37Å; F12-V19 HydrophobicContact CD1-CG1 4.08Å; F12-V19 HydrophobicContact CD1-CG2 3.8Å; F12-V19 HydrophobicContact CE1-CG1 3.8Å; F12-V19 HydrophobicContact CE1-CG2 4.07Å; V19-V70 HydrophobicContact CB-CG1 3.88Å; V19-V70 HydrophobicContact CG1-CG1 3.88Å; V19-C74 HydrophobicContact CG1-CB 3.6Å; V19-R75 HydrophobicContact CG2-CG 4.12Å; V19-R75 VanDerWaalsContact CG2-NH1 3.26Å
20R97.9Very high97.1Very high89 Ų8973.7 Ų73.734%0.33634%0.342SS..EExtended strand (participates in β ladder)trans-119.6119.1175.3-179.9-177.8171.6-160.12.7109.6Y11 V22 D36 S37 D38Y11-R20 PolarHBondContact N-O 3.12Å; Y11-R20 PolarHBondContact O-N 2.9Å; R20-V22 HydrophobicContact CG-CG2 4.02Å; R20-D36 IonicContact CZ-OD1 3.38Å; R20-D36 IonicContact CZ-OD2 3.57Å; R20-D36 IonicContact NE-OD1 2.71Å; R20-D36 PolarHBondContact NE-OD1 2.92Å; R20-D36 IonicContact NE-OD2 2.89Å; R20-D36 PolarHBondContact NE-OD2 2.76Å; R20-D36 IonicContact NH2-OD1 2.84Å; R20-D36 IonicContact NH2-OD2 3.02Å; R20-D36 PolarHBondContact NH2-OD2 3.19Å; R20-S37 WeakPolarHBondContact CA-OG 3.5Å; R20-D38 IonicContact NE-OD2 3.85Å
21G98Very high97.1Very high2 Ų272.5 Ų72.52%0.02133%0.332CS..EExtended strand (participates in β ladder)trans-90.8131.7172.300000110.1M9 S37M9-G21 CarbonylContact O-C 3.54Å; M9-G21 WeakPolarHBondContact O-CA 3.41Å; G21-S37 PolarHBondContact N-OG 2.86Å; G21-S37 PolarHBondContact O-N 2.87Å; G21-S37 PolarHBondContact O-OG 3Å
22V98.3Very high97.2Very high7 Ų768.3 Ų68.34%0.04232%0.316CS..EExtended strand (participates in β ladder)trans-134.6118.5175.6-1750000109.6M9 Y11 R20 R24 F35M9-V22 HydrophobicContact CB-CB 4.31Å; M9-V22 WeakPolarHBondContact CB-O 3.47Å; M9-V22 PolarHBondContact N-O 3.44Å; M9-V22 PolarHBondContact O-N 3.01Å; Y11-V22 HydrophobicContact CD2-CG2 4.11Å; Y11-V22 HydrophobicContact CE2-CB 4.15Å; Y11-V22 HydrophobicContact CE2-CG2 3.84Å; R20-V22 HydrophobicContact CG-CG2 4.02Å; V22-R24 HydrophobicContact CG1-CG 3.93Å; V22-F35 CarbonylContact C-O 3.59Å; V22-F35 WeakPolarHBondContact CA-O 3Å
23T98Very high97.3Very high12 Ų1264.9 Ų64.97%0.07430%0.301CS..EExtended strand (participates in β ladder)trans-101.1126.7173.4-59.30000109.2F6 K7 Y25 R34 F35F6-T23 HydrophobicContact CD2-CG2 3.92Å; F6-T23 HydrophobicContact CE1-CG2 4.47Å; F6-T23 HydrophobicContact CE2-CG2 3.09Å; F6-T23 HydrophobicContact CZ-CG2 3.42Å; F6-T23 VanDerWaalsContact CZ-CG2 3.42Å; K7-T23 CarbonylContact O-C 3.41Å; K7-T23 WeakPolarHBondContact O-CA 3.49Å; T23-Y25 HydrophobicContact CG2-CD2 4.36Å; T23-Y25 HydrophobicContact CG2-CE2 3.55Å; T23-R34 CarbonylContact O-C 3.57Å; T23-R34 WeakPolarHBondContact O-CA 3.48Å; T23-R34 VanDerWaalsContact O-CB 3.26Å; T23-R34 WeakPolarHBondContact O-CB 3.49Å; T23-F35 PolarHBondContact N-O 2.92Å; T23-F35 PolarHBondContact O-N 2.84Å
24R98.4Very high97.4Very high73 Ų7364.2 Ų64.228%0.27529%0.289SS..EExtended strand (participates in β ladder)trans-120.1132.9-177.6-54.3175.968.4-169.4-2.2110.7F6 K7 V22 I26 E31F6-R24 WeakPolarHBondContact CA-O 3.42Å; K7-R24 HydrophobicContact CB-CB 4.35Å; K7-R24 PolarHBondContact N-O 3.31Å; K7-R24 PolarHBondContact O-N 3.34Å; V22-R24 HydrophobicContact CG1-CG 3.93Å; R24-I26 HydrophobicContact CB-CD1 4.42Å; R24-E31 HydrophobicContact CB-CG 4.35Å; R24-E31 WeakPolarHBondContact CG-OE1 3.41Å; R24-E31 IonicContact CZ-OE2 3.39Å; R24-E31 IonicContact NE-OE1 3.99Å; R24-E31 PolarHBondContact NE-OE1 3.04Å; R24-E31 VanDerWaalsContact NE-OE1 3.09Å; R24-E31 IonicContact NE-OE2 3.37Å; R24-E31 PolarHBondContact NE-OE2 2.86Å; R24-E31 IonicContact NH2-OE2 3.09Å; R24-E31 PolarHBondContact NH2-OE2 2.79Å
25Y98.5Very high97.5Very high32 Ų3258.2 Ų58.213%0.12526%0.256CS..EExtended strand (participates in β ladder)trans-111.3123.2174.1-60.4-99.4000109.3F4 F6 T23 E31 Y32 A33 Y42 W56F4-Y25 HydrophobicContact CE1-CD1 4.38Å; F4-Y25 AromaticContact CZ-CD1 3.98Å; F4-Y25 HydrophobicContact CZ-CD1 3.98Å; F6-Y25 HydrophobicContact CD2-CD1 4.06Å; F6-Y25 AromaticContact CD2-CE1 3.63Å; F6-Y25 HydrophobicContact CD2-CE1 3.63Å; F6-Y25 HydrophobicContact CD2-CE2 4.49Å; F6-Y25 AromaticContact CD2-CZ 3.87Å; F6-Y25 AromaticContact CE2-CE1 3.95Å; F6-Y25 HydrophobicContact CE2-CE1 3.95Å; F6-Y25 HydrophobicContact CE2-CE2 4.36Å; F6-Y25 AromaticContact CE2-CZ 3.73Å; T23-Y25 HydrophobicContact CG2-CD2 4.36Å; T23-Y25 HydrophobicContact CG2-CE2 3.55Å; Y25-E31 CarbonylContact O-C 3.56Å; Y25-E31 WeakPolarHBondContact O-CA 3.25Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.21Å; Y25-Y32 PolarHBondContact O-N 3.46Å; Y25-A33 PolarHBondContact N-O 2.86Å; Y25-Y42 HydrophobicContact CE2-CD1 4.47Å; Y25-Y42 AromaticContact CE2-CE1 3.75Å; Y25-Y42 HydrophobicContact CE2-CE1 3.75Å; Y25-W56 AromaticContact CD1-CH2 3.74Å; Y25-W56 HydrophobicContact CD1-CH2 3.74Å; Y25-W56 HydrophobicContact CD1-CZ2 4.43Å; Y25-W56 AromaticContact CD2-CH2 3.86Å; Y25-W56 HydrophobicContact CD2-CH2 3.86Å; Y25-W56 AromaticContact CD2-CZ3 3.82Å; Y25-W56 HydrophobicContact CD2-CZ3 3.82Å; Y25-W56 AromaticContact CE1-CH2 3.77Å; Y25-W56 HydrophobicContact CE1-CH2 3.77Å; Y25-W56 HydrophobicContact CE1-CZ2 4.16Å; Y25-W56 HydrophobicContact CE1-CZ3 4.48Å; Y25-W56 AromaticContact CE2-CH2 3.95Å; Y25-W56 HydrophobicContact CE2-CH2 3.95Å; Y25-W56 AromaticContact CE2-CZ3 3.84Å; Y25-W56 HydrophobicContact CE2-CZ3 3.84Å; Y25-W56 AromaticContact CG-CH2 3.77Å; Y25-W56 HydrophobicContact CG-CH2 3.77Å; Y25-W56 HydrophobicContact CG-CZ3 4.19Å; Y25-W56 AromaticContact CZ-CH2 3.87Å
26I98.7Very high97.9Very high11 Ų1157.6 Ų57.66%0.05625%0.246CC..EExtended strand (participates in β ladder)trans-129.9123.5-169.2-57.9156.2000109.2Q5 K7 R24 E30 E31Q5-I26 HydrophobicContact CB-CB 4.18Å; Q5-I26 PolarHBondContact N-O 2.94Å; Q5-I26 PolarHBondContact O-N 2.82Å; K7-I26 HydrophobicContact CD-CD1 4.05Å; K7-I26 HydrophobicContact CG-CD1 4.32Å; R24-I26 HydrophobicContact CB-CD1 4.42Å; I26-E30 CarbonylContact C-O 3.58Å; I26-E30 WeakPolarHBondContact CA-O 3.39Å; I26-E31 HydrophobicContact CG1-CB 3.93Å; I26-E31 HydrophobicContact CG1-CG 4.17Å
27Y98.1Very high98Very high92 Ų9256.2 Ų56.236%0.36124%0.239SC..EExtended strand (participates in β ladder)trans-104.4122.2170.9-172.1-102.7000109.1F2 F4 R29 E30F2-Y27 HydrophobicContact CB-CE2 4.17Å; F2-Y27 WeakPolarHBondContact CB-OH 3.39Å; F2-Y27 HydrophobicContact CD2-CE2 4.17Å; F4-Y27 HydrophobicContact CD2-CD2 4.24Å; Y27-R29 PolarHBondContact O-N 2.91Å; Y27-E30 PolarHBondContact N-O 2.95Å; Y27-E30 PolarHBondContact O-N 3.48Å
28N97.1Very high98.1Very high67 Ų6753.6 Ų53.636%0.35823%0.229SC..THydrogen-bonded Turntrans52.7-96.1-165.1-60.5-40.9000111.5F2 V3 Q5F2-N28 WeakPolarHBondContact CA-OD1 3.39Å; V3-N28 PolarHBondContact N-OD1 2.91Å; V3-N28 WeakPolarHBondContact O-CA 3.28Å; V3-N28 PolarHBondContact O-N 3.39Å; Q5-N28 PolarHBondContact NE2-O 2.8Å
29R97.1Very high98.1Very high242 Ų24248.8 Ų48.891%0.91322%0.218SC*.THydrogen-bonded Turntrans-125.33.5176.4-62.1-178.168-178.51.3112.7Y27Y27-R29 PolarHBondContact O-N 2.91Å
30E98.1Very high98.1Very high93 Ų9348.8 Ų48.844%0.43522%0.22SC..EExtended strand (participates in β ladder)trans-96.2112179.3-173.118016100109.1I26 Y27 Y32 T46I26-E30 CarbonylContact C-O 3.58Å; I26-E30 WeakPolarHBondContact CA-O 3.39Å; Y27-E30 PolarHBondContact N-O 2.95Å; Y27-E30 PolarHBondContact O-N 3.48Å; E30-Y32 PolarHBondContact O-N 3.28Å; E30-T46 HydrophobicContact CG-CG2 3.86Å; E30-T46 WeakPolarHBondContact OE1-CB 2.93Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.38Å; E30-T46 PolarHBondContact OE1-OG1 2.84Å
31E98.6Very high98.1Very high19 Ų1946.7 Ų46.79%0.08922%0.217CC..EExtended strand (participates in β ladder)trans-71.6114.4167-177.5-174.3-176.900108.6R24 Y25 I26 R34 V45 T46R24-E31 HydrophobicContact CB-CG 4.35Å; R24-E31 WeakPolarHBondContact CG-OE1 3.41Å; R24-E31 IonicContact CZ-OE2 3.39Å; R24-E31 IonicContact NE-OE1 3.99Å; R24-E31 PolarHBondContact NE-OE1 3.04Å; R24-E31 VanDerWaalsContact NE-OE1 3.09Å; R24-E31 IonicContact NE-OE2 3.37Å; R24-E31 PolarHBondContact NE-OE2 2.86Å; R24-E31 IonicContact NH2-OE2 3.09Å; R24-E31 PolarHBondContact NH2-OE2 2.79Å; Y25-E31 CarbonylContact O-C 3.56Å; Y25-E31 WeakPolarHBondContact O-CA 3.25Å; I26-E31 HydrophobicContact CG1-CB 3.93Å; I26-E31 HydrophobicContact CG1-CG 4.17Å; E31-R34 WeakPolarHBondContact OE1-CB 3.28Å; E31-R34 IonicContact OE1-CZ 2.7Å; E31-R34 IonicContact OE1-NE 2.95Å; E31-R34 PolarHBondContact OE1-NE 3.3Å; E31-R34 IonicContact OE1-NH2 3.33Å; E31-R34 PolarHBondContact OE1-NH2 2.97Å; E31-R34 IonicContact OE2-CZ 2.65Å; E31-R34 IonicContact OE2-NE 3.17Å; E31-R34 IonicContact OE2-NH2 2.64Å; E31-R34 PolarHBondContact OE2-NH2 3.16Å; E31-V45 HydrophobicContact CG-CG2 4.14Å; E31-V45 VanDerWaalsContact O-CB 3.31Å; E31-V45 WeakPolarHBondContact O-CB 3.29Å; E31-V45 WeakPolarHBondContact O-CG1 3.3Å; E31-T46 WeakPolarHBondContact O-CG2 3.5Å
32Y98.6Very high98.1Very high15 Ų1547 Ų476%0.05922%0.217CC..EExtended strand (participates in β ladder)trans-101.7-28.7-172.371-94.7000112.6F4 Y25 E30 V45 T46 L48 G49 D52 W56F4-Y32 HydrophobicContact CD2-CE1 4.48Å; F4-Y32 AromaticContact CE2-CE1 3.6Å; F4-Y32 HydrophobicContact CE2-CE1 3.6Å; F4-Y32 AromaticContact CE2-CZ 3.88Å; F4-Y32 VanDerWaalsContact CE2-OH 3.3Å; F4-Y32 WeakPolarHBondContact CE2-OH 3.34Å; F4-Y32 HydrophobicContact CZ-CE1 4.12Å; F4-Y32 WeakPolarHBondContact CZ-OH 3.15Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.21Å; Y25-Y32 PolarHBondContact O-N 3.46Å; E30-Y32 PolarHBondContact O-N 3.28Å; Y32-V45 PolarHBondContact O-N 3.12Å; Y32-T46 PolarHBondContact O-N 2.97Å; Y32-L48 HydrophobicContact CD1-CD2 4.48Å; Y32-L48 HydrophobicContact CD2-CG 4.5Å; Y32-L48 HydrophobicContact CG-CD2 4.16Å; Y32-L48 HydrophobicContact CG-CG 4.33Å; Y32-G49 WeakPolarHBondContact O-CA 3.48Å; Y32-D52 HydrophobicContact CE2-CB 4.32Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.48Å; Y32-W56 HydrophobicContact CE2-CH2 4.41Å
33A98.6Very high98.1Very high0 Ų053.8 Ų53.80%024%0.242CC..EExtended strand (participates in β ladder)trans-146.1153.9176.700000111.4Y25 R43 W56Y25-A33 PolarHBondContact N-O 2.86Å; A33-R43 WeakPolarHBondContact CA-O 3.49Å; A33-W56 HydrophobicContact CB-CH2 4.43Å; A33-W56 HydrophobicContact CB-CZ3 3.76Å
34R98.5Very high98.2Very high74 Ų7455.4 Ų55.428%0.27926%0.256SS..EExtended strand (participates in β ladder)trans-148.1153.6174.568.7175.265176.67.9112.9T23 E31 Y42 R43 V45T23-R34 CarbonylContact O-C 3.57Å; T23-R34 WeakPolarHBondContact O-CA 3.48Å; T23-R34 VanDerWaalsContact O-CB 3.26Å; T23-R34 WeakPolarHBondContact O-CB 3.49Å; E31-R34 WeakPolarHBondContact OE1-CB 3.28Å; E31-R34 IonicContact OE1-CZ 2.7Å; E31-R34 IonicContact OE1-NE 2.95Å; E31-R34 PolarHBondContact OE1-NE 3.3Å; E31-R34 IonicContact OE1-NH2 3.33Å; E31-R34 PolarHBondContact OE1-NH2 2.97Å; E31-R34 IonicContact OE2-CZ 2.65Å; E31-R34 IonicContact OE2-NE 3.17Å; E31-R34 IonicContact OE2-NH2 2.64Å; E31-R34 PolarHBondContact OE2-NH2 3.16Å; R34-Y42 CarbonylContact O-C 3.48Å; R34-Y42 VanDerWaalsContact O-CA 3.3Å; R34-Y42 WeakPolarHBondContact O-CA 3.47Å; R34-R43 PolarHBondContact N-O 2.98Å; R34-R43 PolarHBondContact O-N 2.88Å; R34-V45 HydrophobicContact CB-CG2 4.26Å; R34-V45 HydrophobicContact CG-CG2 3.8Å
35F98.5Very high98.2Very high0 Ų054.9 Ų54.90%026%0.261CS..EExtended strand (participates in β ladder)trans-105.5139158.4177.4-90.5000108.7V22 T23 G40 Y42 L63 D66 R67V22-F35 CarbonylContact C-O 3.59Å; V22-F35 WeakPolarHBondContact CA-O 3Å; T23-F35 PolarHBondContact N-O 2.92Å; T23-F35 PolarHBondContact O-N 2.84Å; F35-G40 VanDerWaalsContact CE2-C 3.49Å; F35-Y42 HydrophobicContact CB-CD1 3.83Å; F35-Y42 HydrophobicContact CB-CD2 4.47Å; F35-Y42 HydrophobicContact CB-CE1 3.74Å; F35-Y42 HydrophobicContact CB-CE2 4.34Å; F35-Y42 HydrophobicContact CB-CG 4.23Å; F35-Y42 HydrophobicContact CD2-CD2 4.02Å; F35-Y42 HydrophobicContact CD2-CE2 4.05Å; F35-Y42 HydrophobicContact CD2-CG 4.41Å; F35-L63 HydrophobicContact CD2-CD1 4.27Å; F35-L63 HydrophobicContact CE2-CD1 3.81Å; F35-D66 HydrophobicContact CD1-CB 4.05Å; F35-D66 HydrophobicContact CD2-CB 4.03Å; F35-D66 HydrophobicContact CE1-CB 3.93Å; F35-D66 WeakPolarHBondContact CE1-O 3.04Å; F35-D66 HydrophobicContact CE2-CB 3.91Å; F35-D66 HydrophobicContact CG-CB 4.11Å; F35-D66 HydrophobicContact CZ-CB 3.87Å; F35-R67 HydrophobicContact CE2-CG 4.26Å; F35-R67 HydrophobicContact CZ-CB 4.49Å; F35-R67 HydrophobicContact CZ-CG 3.8Å
36D98.4Very high98.2Very high16 Ų1654.9 Ų54.99%0.08627%0.265CS..EExtended strand (participates in β ladder)trans-133.1121.4178-171.3-24.3000108.2R20 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.38Å; R20-D36 IonicContact CZ-OD2 3.57Å; R20-D36 IonicContact NE-OD1 2.71Å; R20-D36 PolarHBondContact NE-OD1 2.92Å; R20-D36 IonicContact NE-OD2 2.89Å; R20-D36 PolarHBondContact NE-OD2 2.76Å; R20-D36 IonicContact NH2-OD1 2.84Å; R20-D36 IonicContact NH2-OD2 3.02Å; R20-D36 PolarHBondContact NH2-OD2 3.19Å; D36-D38 PolarHBondContact O-N 3.27Å; D36-D38 PolarHBondContact OD1-N 2.82Å; D36-V39 HydrophobicContact CB-CB 4.17Å; D36-V39 HydrophobicContact CB-CG2 4Å; D36-V39 CarbonylContact O-C 3.57Å; D36-V39 WeakPolarHBondContact O-CA 3.38Å; D36-V39 WeakPolarHBondContact O-CB 3.31Å; D36-V39 PolarHBondContact O-N 2.99Å; D36-G40 PolarHBondContact O-N 2.85Å
37S97.9Very high98.1Very high27 Ų2759.4 Ų59.419%0.18930%0.295CS..THydrogen-bonded Turntrans-62.1-29.8-174.964.40000113R20 G21 V39 G40R20-S37 WeakPolarHBondContact CA-OG 3.5Å; G21-S37 PolarHBondContact N-OG 2.86Å; G21-S37 PolarHBondContact O-N 2.87Å; G21-S37 PolarHBondContact O-OG 3Å; S37-V39 PolarHBondContact O-N 2.81Å; S37-G40 PolarHBondContact O-N 2.85Å
38D97.5Very high98.1Very high87 Ų8759.6 Ų59.647%0.46530%0.302SS..THydrogen-bonded Turntrans-69.3-19.5176.4-74.49.1000111.4R18 R20 D36R18-D38 IonicContact NH2-OD2 3.7Å; R18-D38 PolarHBondContact NH2-OD2 3.36Å; R20-D38 IonicContact NE-OD2 3.85Å; D36-D38 PolarHBondContact O-N 3.27Å; D36-D38 PolarHBondContact OD1-N 2.82Å
39V97.9Very high98.2Very high56 Ų5656.4 Ų56.434%0.33929%0.285SS..THydrogen-bonded Turntrans-99.4-35.6176.4179.60000111.6D36 S37 V41D36-V39 HydrophobicContact CB-CB 4.17Å; D36-V39 HydrophobicContact CB-CG2 4Å; D36-V39 CarbonylContact O-C 3.57Å; D36-V39 WeakPolarHBondContact O-CA 3.38Å; D36-V39 WeakPolarHBondContact O-CB 3.31Å; D36-V39 PolarHBondContact O-N 2.99Å; S37-V39 PolarHBondContact O-N 2.81Å; V39-V41 VanDerWaalsContact C-N 3.32Å; V39-V41 HydrophobicContact CG1-CG2 3.74Å; V39-V41 PolarHBondContact O-N 2.02Å
40G97.5Very high98.2Very high11 Ų1152 Ų5211%0.11327%0.268CS..THydrogen-bonded Turntrans7414.5176.400000115.4F35 D36 S37 L63 R67F35-G40 VanDerWaalsContact CE2-C 3.49Å; D36-G40 PolarHBondContact O-N 2.85Å; S37-G40 PolarHBondContact O-N 2.85Å; G40-L63 WeakPolarHBondContact O-CD1 3.11Å; G40-R67 VanDerWaalsContact O-CZ 3.31Å; G40-R67 PolarHBondContact O-NE 2.85Å; G40-R67 PolarHBondContact O-NH2 3.11Å
41V98.2Very high98.2Very high45 Ų4553.7 Ų53.727%0.27328%0.279SS..EExtended strand (participates in β ladder)trans-147.2158.9174.4-680000111.5V39 N57 L63V39-V41 VanDerWaalsContact C-N 3.32Å; V39-V41 HydrophobicContact CG1-CG2 3.74Å; V39-V41 PolarHBondContact O-N 2.02Å; V41-N57 WeakPolarHBondContact CB-OD1 3.49Å; V41-L63 HydrophobicContact CB-CD1 4.48Å; V41-L63 HydrophobicContact CG1-CD1 4.29Å; V41-L63 HydrophobicContact CG1-CD2 4.22Å
42Y98.4Very high98.2Very high8 Ų855.4 Ų55.43%0.03129%0.289CS..EExtended strand (participates in β ladder)trans-69.2140.7170.3-73.4-92.3000111.1Y25 R34 F35 W56 N57 I62 L63 D66Y25-Y42 HydrophobicContact CE2-CD1 4.47Å; Y25-Y42 AromaticContact CE2-CE1 3.75Å; Y25-Y42 HydrophobicContact CE2-CE1 3.75Å; R34-Y42 CarbonylContact O-C 3.48Å; R34-Y42 VanDerWaalsContact O-CA 3.3Å; R34-Y42 WeakPolarHBondContact O-CA 3.47Å; F35-Y42 HydrophobicContact CB-CD1 3.83Å; F35-Y42 HydrophobicContact CB-CD2 4.47Å; F35-Y42 HydrophobicContact CB-CE1 3.74Å; F35-Y42 HydrophobicContact CB-CE2 4.34Å; F35-Y42 HydrophobicContact CB-CG 4.23Å; F35-Y42 HydrophobicContact CD2-CD2 4.02Å; F35-Y42 HydrophobicContact CD2-CE2 4.05Å; F35-Y42 HydrophobicContact CD2-CG 4.41Å; Y42-W56 HydrophobicContact CD1-CB 4.44Å; Y42-W56 HydrophobicContact CD1-CD2 4.18Å; Y42-W56 AromaticContact CD1-CE3 3.25Å; Y42-W56 HydrophobicContact CD1-CE3 3.25Å; Y42-W56 AromaticContact CD1-CZ3 3.78Å; Y42-W56 HydrophobicContact CD1-CZ3 3.78Å; Y42-W56 HydrophobicContact CD2-CB 3.71Å; Y42-W56 HydrophobicContact CE1-CD2 4.13Å; 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 3.91Å; Y42-W56 HydrophobicContact CE1-CZ3 3.91Å; Y42-W56 HydrophobicContact CE2-CB 3.95Å; Y42-W56 HydrophobicContact CG-CB 3.97Å; Y42-W56 AromaticContact CG-CE3 3.83Å; Y42-W56 HydrophobicContact CG-CE3 3.83Å; Y42-N57 PolarHBondContact N-OD1 3.1Å; Y42-N57 PolarHBondContact O-ND2 2.84Å; Y42-I62 HydrophobicContact CE2-CG2 4.44Å; Y42-L63 HydrophobicContact CD2-CD1 4.29Å; Y42-D66 WeakPolarHBondContact CE2-OD2 3.44Å; Y42-D66 PolarHBondContact OH-OD1 2.95Å; Y42-D66 PolarHBondContact OH-OD2 3.03Å
43R98.4Very high98.2Very high150 Ų15055 Ų5557%0.56629%0.288SS*.EExtended strand (participates in β ladder)trans-129.8135.4173.2-69.7-169.6173.61783.5110.4A33 R34 V45A33-R43 WeakPolarHBondContact CA-O 3.49Å; R34-R43 PolarHBondContact N-O 2.98Å; R34-R43 PolarHBondContact O-N 2.88Å; R43-V45 PolarHBondContact O-N 2.86Å
44A98.4Very high98.2Very high45 Ų4560.5 Ų60.537%0.37231%0.314SS..EExtended strand (participates in β ladder)trans-64.9124.9163.100000108.7G49 R50 A53A44-G49 VanDerWaalsContact CB-C 3.48Å; A44-G49 WeakPolarHBondContact CB-O 3.48Å; A44-R50 HydrophobicContact CB-CB 4.48Å; A44-A53 HydrophobicContact CB-CB 4.27Å
45V98.4Very high98.1Very high62 Ų6263.5 Ų63.538%0.37633%0.327SS..SBendtrans-87.7-33172.8-179.70000109.5E31 Y32 R34 R43E31-V45 HydrophobicContact CG-CG2 4.14Å; E31-V45 VanDerWaalsContact O-CB 3.31Å; E31-V45 WeakPolarHBondContact O-CB 3.29Å; E31-V45 WeakPolarHBondContact O-CG1 3.3Å; Y32-V45 PolarHBondContact O-N 3.12Å; R34-V45 HydrophobicContact CB-CG2 4.26Å; R34-V45 HydrophobicContact CG-CG2 3.8Å; R43-V45 PolarHBondContact O-N 2.86Å
46T98.4Very high98.1Very high32 Ų3265.3 Ų65.320%0.19633%0.334CS..SBendtrans-132.9167.9174.775.10000110.4E30 E31 Y32 L48 G49E30-T46 HydrophobicContact CG-CG2 3.86Å; E30-T46 WeakPolarHBondContact OE1-CB 2.93Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.38Å; E30-T46 PolarHBondContact OE1-OG1 2.84Å; E31-T46 WeakPolarHBondContact O-CG2 3.5Å; Y32-T46 PolarHBondContact O-N 2.97Å; T46-L48 PolarHBondContact O-N 3.45Å; T46-L48 VanDerWaalsContact O-N 3.12Å; T46-G49 PolarHBondContact O-N 3.38Å
47P98.3Very high98.1Very high107 Ų10766.3 Ų66.370%0.69534%0.339SS*.G310 helixtrans-55.9-30.1-178.6-27.636.6000114.2G49 R50P47-G49 PolarHBondContact O-N 2.88Å; P47-R50 WeakPolarHBondContact O-CB 3.47Å; P47-R50 PolarHBondContact O-N 2.64Å
48L97.6Very high98.1Very high96 Ų9668.7 Ų68.750%0.50336%0.355SS..G310 helixtrans-57.4-37.3177.9179.563.8000111.9Y32 T46 R50Y32-L48 HydrophobicContact CD1-CD2 4.48Å; Y32-L48 HydrophobicContact CD2-CG 4.5Å; Y32-L48 HydrophobicContact CG-CD2 4.16Å; Y32-L48 HydrophobicContact CG-CG 4.33Å; T46-L48 PolarHBondContact O-N 3.45Å; T46-L48 VanDerWaalsContact O-N 3.12Å; L48-R50 PolarHBondContact O-N 2.84Å
49G98.4Very high98.1Very high0 Ų066.6 Ų66.60%034%0.343CS..G310 helixtrans-864.4-177.500000116.5Y32 A44 T46 P47 A53Y32-G49 WeakPolarHBondContact O-CA 3.48Å; A44-G49 VanDerWaalsContact CB-C 3.48Å; A44-G49 WeakPolarHBondContact CB-O 3.48Å; T46-G49 PolarHBondContact O-N 3.38Å; P47-G49 PolarHBondContact O-N 2.88Å; G49-A53 VanDerWaalsContact O-CB 3.28Å; G49-A53 WeakPolarHBondContact O-CB 3.24Å; G49-A53 PolarHBondContact O-N 3.01Å
50R98.4Very high98Very high150 Ų15070.4 Ų70.457%0.56636%0.355SS*.Hα-helixtrans-60.6-52.2-177.4-174.7-178.9-61165.11.6111.6A44 P47 L48 D52 A53 E54A44-R50 HydrophobicContact CB-CB 4.48Å; P47-R50 WeakPolarHBondContact O-CB 3.47Å; P47-R50 PolarHBondContact O-N 2.64Å; L48-R50 PolarHBondContact O-N 2.84Å; R50-D52 VanDerWaalsContact C-N 3.34Å; R50-D52 PolarHBondContact O-N 2.84Å; R50-A53 PolarHBondContact O-N 3.04Å; R50-E54 VanDerWaalsContact CG-OE1 3.27Å; R50-E54 WeakPolarHBondContact CG-OE1 3.37Å; R50-E54 WeakPolarHBondContact O-CB 3.49Å; R50-E54 WeakPolarHBondContact O-CG 3.33Å; R50-E54 PolarHBondContact O-N 3.32Å
51L98.1Very high98Very high128 Ų12875 Ų7567%0.6738%0.377SS*.Hα-helixtrans-63.9-41.8-177.6-65.5177.2000111.4E54 Y55L51-E54 PolarHBondContact O-N 2.9Å; L51-Y55 VanDerWaalsContact O-CB 3.25Å; L51-Y55 WeakPolarHBondContact O-CB 3.43Å; L51-Y55 PolarHBondContact O-N 2.93Å
52D97.9Very high97.8Very high54 Ų5475.3 Ų75.329%0.28938%0.376SS..Hα-helixtrans-64.5-46.3177.8-66.8-39.9000111.7Y32 R50 E54 Y55 W56Y32-D52 HydrophobicContact CE2-CB 4.32Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.48Å; R50-D52 VanDerWaalsContact C-N 3.34Å; R50-D52 PolarHBondContact O-N 2.84Å; D52-E54 PolarHBondContact O-N 2.92Å; D52-Y55 PolarHBondContact O-N 2.99Å; D52-W56 HydrophobicContact CB-CD2 4.21Å; D52-W56 HydrophobicContact CB-CE3 4.06Å; D52-W56 HydrophobicContact CB-CH2 3.84Å; D52-W56 HydrophobicContact CB-CZ2 3.93Å; D52-W56 HydrophobicContact CB-CZ3 3.91Å; D52-W56 WeakPolarHBondContact O-CB 3.45Å; D52-W56 VanDerWaalsContact O-CD2 3.26Å; D52-W56 PolarHBondContact O-N 2.96Å
53A98.1Very high97.7Very high6 Ų675.1 Ų75.15%0.0538%0.376CS..Hα-helixtrans-63.7-41.1178.700000112.1A44 G49 R50 N57A44-A53 HydrophobicContact CB-CB 4.27Å; G49-A53 VanDerWaalsContact O-CB 3.28Å; G49-A53 WeakPolarHBondContact O-CB 3.24Å; G49-A53 PolarHBondContact O-N 3.01Å; R50-A53 PolarHBondContact O-N 3.04Å; A53-N57 VanDerWaalsContact O-CB 3.24Å; A53-N57 WeakPolarHBondContact O-CB 3.43Å; A53-N57 PolarHBondContact O-N 3.25Å; A53-N57 VanDerWaalsContact O-N 3.08Å; A53-N57 PolarHBondContact O-ND2 2.9Å
54E98Very high97.6Very high116 Ų11674 Ų7454%0.54238%0.377SS..Hα-helixtrans-62.7-46.8175-74.4170.5-169.500111.3R50 L51 D52 S58R50-E54 VanDerWaalsContact CG-OE1 3.27Å; R50-E54 WeakPolarHBondContact CG-OE1 3.37Å; R50-E54 WeakPolarHBondContact O-CB 3.49Å; R50-E54 WeakPolarHBondContact O-CG 3.33Å; R50-E54 PolarHBondContact O-N 3.32Å; L51-E54 PolarHBondContact O-N 2.9Å; D52-E54 PolarHBondContact O-N 2.92Å; E54-S58 PolarHBondContact O-N 3Å
55Y98.1Very high97.4Very high137 Ų13778.6 Ų78.654%0.53739%0.391SS..Hα-helixtrans-63.9-50.3179.8179.3-118.6000112.2L51 D52 N57 S58 Q59L51-Y55 VanDerWaalsContact O-CB 3.25Å; L51-Y55 WeakPolarHBondContact O-CB 3.43Å; L51-Y55 PolarHBondContact O-N 2.93Å; D52-Y55 PolarHBondContact O-N 2.99Å; Y55-N57 VanDerWaalsContact C-N 3.35Å; Y55-N57 PolarHBondContact O-N 2.97Å; Y55-S58 WeakPolarHBondContact O-CB 3.5Å; Y55-S58 PolarHBondContact O-N 3.29Å; Y55-S58 VanDerWaalsContact O-N 3.09Å; Y55-S58 PolarHBondContact O-OG 2.84Å; Y55-Q59 PolarHBondContact O-N 3.37Å; Y55-Q59 PolarHBondContact OH-NE2 3.19Å
56W98.1Very high97.3Very high39 Ų3976.8 Ų76.815%0.14838%0.379CS..Hα-helixtrans-63.8-38.5179.7-61.7-31.9000112.3Y25 Y32 A33 Y42 D52 S58 Q59Y25-W56 AromaticContact CD1-CH2 3.74Å; Y25-W56 HydrophobicContact CD1-CH2 3.74Å; Y25-W56 HydrophobicContact CD1-CZ2 4.43Å; Y25-W56 AromaticContact CD2-CH2 3.86Å; Y25-W56 HydrophobicContact CD2-CH2 3.86Å; Y25-W56 AromaticContact CD2-CZ3 3.82Å; Y25-W56 HydrophobicContact CD2-CZ3 3.82Å; Y25-W56 AromaticContact CE1-CH2 3.77Å; Y25-W56 HydrophobicContact CE1-CH2 3.77Å; Y25-W56 HydrophobicContact CE1-CZ2 4.16Å; Y25-W56 HydrophobicContact CE1-CZ3 4.48Å; Y25-W56 AromaticContact CE2-CH2 3.95Å; Y25-W56 HydrophobicContact CE2-CH2 3.95Å; Y25-W56 AromaticContact CE2-CZ3 3.84Å; Y25-W56 HydrophobicContact CE2-CZ3 3.84Å; Y25-W56 AromaticContact CG-CH2 3.77Å; Y25-W56 HydrophobicContact CG-CH2 3.77Å; Y25-W56 HydrophobicContact CG-CZ3 4.19Å; Y25-W56 AromaticContact CZ-CH2 3.87Å; Y32-W56 HydrophobicContact CE2-CH2 4.41Å; A33-W56 HydrophobicContact CB-CH2 4.43Å; A33-W56 HydrophobicContact CB-CZ3 3.76Å; Y42-W56 HydrophobicContact CD1-CB 4.44Å; Y42-W56 HydrophobicContact CD1-CD2 4.18Å; Y42-W56 AromaticContact CD1-CE3 3.25Å; Y42-W56 HydrophobicContact CD1-CE3 3.25Å; Y42-W56 AromaticContact CD1-CZ3 3.78Å; Y42-W56 HydrophobicContact CD1-CZ3 3.78Å; Y42-W56 HydrophobicContact CD2-CB 3.71Å; Y42-W56 HydrophobicContact CE1-CD2 4.13Å; 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 3.91Å; Y42-W56 HydrophobicContact CE1-CZ3 3.91Å; Y42-W56 HydrophobicContact CE2-CB 3.95Å; Y42-W56 HydrophobicContact CG-CB 3.97Å; Y42-W56 AromaticContact CG-CE3 3.83Å; Y42-W56 HydrophobicContact CG-CE3 3.83Å; D52-W56 HydrophobicContact CB-CD2 4.21Å; D52-W56 HydrophobicContact CB-CE3 4.06Å; D52-W56 HydrophobicContact CB-CH2 3.84Å; D52-W56 HydrophobicContact CB-CZ2 3.93Å; D52-W56 HydrophobicContact CB-CZ3 3.91Å; D52-W56 WeakPolarHBondContact O-CB 3.45Å; D52-W56 VanDerWaalsContact O-CD2 3.26Å; D52-W56 PolarHBondContact O-N 2.96Å; W56-S58 PolarHBondContact O-N 3.09Å; W56-Q59 PolarHBondContact O-N 2.87Å; W56-Q59 VanDerWaalsContact O-N 3.1Å
57N98.4Very high97.2Very high37 Ų3780.8 Ų80.820%0.19839%0.39CS..Hα-helixtrans-68.4-19.3175.7-73.7-35.6000113.9V41 Y42 A53 Y55 Q59 K60V41-N57 WeakPolarHBondContact CB-OD1 3.49Å; Y42-N57 PolarHBondContact N-OD1 3.1Å; Y42-N57 PolarHBondContact O-ND2 2.84Å; A53-N57 VanDerWaalsContact O-CB 3.24Å; A53-N57 WeakPolarHBondContact O-CB 3.43Å; A53-N57 PolarHBondContact O-N 3.25Å; A53-N57 VanDerWaalsContact O-N 3.08Å; A53-N57 PolarHBondContact O-ND2 2.9Å; Y55-N57 VanDerWaalsContact C-N 3.35Å; Y55-N57 PolarHBondContact O-N 2.97Å; N57-Q59 VanDerWaalsContact C-N 3.34Å; N57-K60 PolarHBondContact O-NZ 2.65Å
58S97.9Very high97.2Very high76 Ų7677.6 Ų77.653%0.53137%0.373SS..Hα-helixtrans-77.2-21.2173.481.90000112.8E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 3Å; Y55-S58 WeakPolarHBondContact O-CB 3.5Å; Y55-S58 PolarHBondContact O-N 3.29Å; Y55-S58 VanDerWaalsContact O-N 3.09Å; Y55-S58 PolarHBondContact O-OG 2.84Å; W56-S58 PolarHBondContact O-N 3.09Å; S58-K60 PolarHBondContact O-N 2.83Å
59Q97.8Very high97.1Very high44 Ų4473.9 Ų73.921%0.20636%0.355CS..  trans-90.2103.2177.9-61.7-171.748.300110.2Y55 W56 N57 I62 L63Y55-Q59 PolarHBondContact O-N 3.37Å; Y55-Q59 PolarHBondContact OH-NE2 3.19Å; W56-Q59 PolarHBondContact O-N 2.87Å; W56-Q59 VanDerWaalsContact O-N 3.1Å; N57-Q59 VanDerWaalsContact C-N 3.34Å; Q59-I62 HydrophobicContact CB-CB 4.09Å; Q59-I62 HydrophobicContact CB-CD1 4.17Å; Q59-I62 HydrophobicContact CB-CG1 4.07Å; Q59-L63 WeakPolarHBondContact O-CB 3.26Å; Q59-L63 PolarHBondContact O-N 3.27Å; Q59-L63 VanDerWaalsContact O-N 3.11Å
60K96.1Very high97Very high135 Ų13574.7 Ų74.759%0.58736%0.36SS*.Hα-helixtrans-71.4-38.1-171.8-64.4-55.6-178.3-162.80113.3N57 S58 L63 E64N57-K60 PolarHBondContact O-NZ 2.65Å; S58-K60 PolarHBondContact O-N 2.83Å; K60-L63 PolarHBondContact O-N 2.91Å; K60-E64 WeakPolarHBondContact O-CB 3.43Å; K60-E64 VanDerWaalsContact O-CG 3.3Å; K60-E64 WeakPolarHBondContact O-CG 3.33Å; K60-E64 PolarHBondContact O-N 2.7Å
61D96.1Very high97Very high109 Ų10972 Ų7258%0.58336%0.357SS*.Hα-helixtrans-58.3-51.2174.154.2-26.4000111.9L63 E64 E65D61-L63 PolarHBondContact O-N 3.02Å; D61-E64 PolarHBondContact O-N 3.15Å; D61-E65 PolarHBondContact O-N 3.08Å
62I93.8Very high96.9Very high50 Ų5070.1 Ų70.126%0.25635%0.351SS..Hα-helixtrans-60.6-47.4177.1-63.1-168.8000110.6Y42 Q59 E64 E65 D66Y42-I62 HydrophobicContact CE2-CG2 4.44Å; Q59-I62 HydrophobicContact CB-CB 4.09Å; Q59-I62 HydrophobicContact CB-CD1 4.17Å; Q59-I62 HydrophobicContact CB-CG1 4.07Å; I62-E64 VanDerWaalsContact C-N 3.28Å; I62-E64 PolarHBondContact O-N 3.29Å; I62-E65 WeakPolarHBondContact O-CB 3.23Å; I62-E65 PolarHBondContact O-N 2.92Å; I62-E65 VanDerWaalsContact O-N 3.16Å; I62-D66 WeakPolarHBondContact CG2-OD2 3.15Å; I62-D66 PolarHBondContact O-N 3.12Å; I62-D66 VanDerWaalsContact O-OD2 3.13Å
63L96.2Very high96.9Very high4 Ų470.7 Ų70.72%0.02136%0.356CS..Hα-helixtrans-63.5-35.1-177.5-176.763.4000112.7F35 G40 V41 Y42 Q59 K60 D61 R67F35-L63 HydrophobicContact CD2-CD1 4.27Å; F35-L63 HydrophobicContact CE2-CD1 3.81Å; G40-L63 WeakPolarHBondContact O-CD1 3.11Å; V41-L63 HydrophobicContact CB-CD1 4.48Å; V41-L63 HydrophobicContact CG1-CD1 4.29Å; V41-L63 HydrophobicContact CG1-CD2 4.22Å; Y42-L63 HydrophobicContact CD2-CD1 4.29Å; Q59-L63 WeakPolarHBondContact O-CB 3.26Å; Q59-L63 PolarHBondContact O-N 3.27Å; Q59-L63 VanDerWaalsContact O-N 3.11Å; K60-L63 PolarHBondContact O-N 2.91Å; D61-L63 PolarHBondContact O-N 3.02Å; L63-R67 WeakPolarHBondContact O-CD 3.35Å; L63-R67 WeakPolarHBondContact O-CG 3.28Å; L63-R67 PolarHBondContact O-N 3.16Å; L63-R67 VanDerWaalsContact O-N 3.16Å
64E96.8Very high96.9Very high126 Ų12670.6 Ų70.659%0.58936%0.355SS*.Hα-helixtrans-70.3-40.2173.9-75179.3162.600112.1K60 D61 I62 R67 A68K60-E64 WeakPolarHBondContact O-CB 3.43Å; K60-E64 VanDerWaalsContact O-CG 3.3Å; K60-E64 WeakPolarHBondContact O-CG 3.33Å; K60-E64 PolarHBondContact O-N 2.7Å; D61-E64 PolarHBondContact O-N 3.15Å; I62-E64 VanDerWaalsContact C-N 3.28Å; I62-E64 PolarHBondContact O-N 3.29Å; E64-R67 PolarHBondContact O-N 3.25Å; E64-A68 WeakPolarHBondContact O-CB 3.31Å; E64-A68 PolarHBondContact O-N 3.28Å
65E95.2Very high96.9Very high142 Ų14268.1 Ų68.166%0.66434%0.341SS*.Hα-helixtrans-59.5-46.4173.5-173.4178.8172.100111.6D61 I62 R67 A68 S69D61-E65 PolarHBondContact O-N 3.08Å; I62-E65 WeakPolarHBondContact O-CB 3.23Å; I62-E65 PolarHBondContact O-N 2.92Å; I62-E65 VanDerWaalsContact O-N 3.16Å; E65-R67 VanDerWaalsContact C-N 3.34Å; E65-R67 PolarHBondContact O-N 3.43Å; E65-A68 CarbonylContact O-C 3.59Å; E65-A68 WeakPolarHBondContact O-CB 3.43Å; E65-A68 PolarHBondContact O-N 2.72Å; E65-A68 VanDerWaalsContact O-N 3.11Å; E65-S69 PolarHBondContact O-N 2.87Å
66D95.6Very high96.8Very high24 Ų2466.1 Ų66.113%0.12834%0.336CS..Hα-helixtrans-65.5-36.1178.7-72.7-53.7000112.9F35 Y42 I62 A68 S69F35-D66 HydrophobicContact CD1-CB 4.05Å; F35-D66 HydrophobicContact CD2-CB 4.03Å; F35-D66 HydrophobicContact CE1-CB 3.93Å; F35-D66 WeakPolarHBondContact CE1-O 3.04Å; F35-D66 HydrophobicContact CE2-CB 3.91Å; F35-D66 HydrophobicContact CG-CB 4.11Å; F35-D66 HydrophobicContact CZ-CB 3.87Å; Y42-D66 WeakPolarHBondContact CE2-OD2 3.44Å; Y42-D66 PolarHBondContact OH-OD1 2.95Å; Y42-D66 PolarHBondContact OH-OD2 3.03Å; I62-D66 WeakPolarHBondContact CG2-OD2 3.15Å; I62-D66 PolarHBondContact O-N 3.12Å; I62-D66 VanDerWaalsContact O-OD2 3.13Å; D66-A68 VanDerWaalsContact C-N 3.31Å; D66-S69 VanDerWaalsContact O-CB 3.29Å; D66-S69 WeakPolarHBondContact O-CB 3.44Å; D66-S69 PolarHBondContact O-N 2.66Å; D66-S69 PolarHBondContact O-OG 2.65Å
67R96.9Very high96.7Very high116 Ų11667.8 Ų67.844%0.43835%0.348SS..Hα-helixtrans-63.9-40172.5-73.6165.6179.9175.2-2.2111.3F35 G40 L63 E64 E65 S69F35-R67 HydrophobicContact CE2-CG 4.26Å; F35-R67 HydrophobicContact CZ-CB 4.49Å; F35-R67 HydrophobicContact CZ-CG 3.8Å; G40-R67 VanDerWaalsContact O-CZ 3.31Å; G40-R67 PolarHBondContact O-NE 2.85Å; G40-R67 PolarHBondContact O-NH2 3.11Å; L63-R67 WeakPolarHBondContact O-CD 3.35Å; L63-R67 WeakPolarHBondContact O-CG 3.28Å; L63-R67 PolarHBondContact O-N 3.16Å; L63-R67 VanDerWaalsContact O-N 3.16Å; E64-R67 PolarHBondContact O-N 3.25Å; E65-R67 VanDerWaalsContact C-N 3.34Å; E65-R67 PolarHBondContact O-N 3.43Å; R67-S69 PolarHBondContact O-N 2.88Å
68A97.1Very high96.6Very high40 Ų4068.1 Ų68.133%0.33135%0.347SS..Hα-helixtrans-70.5-19.7178.100000113.1E64 E65 D66 V70 D71 T72E64-A68 WeakPolarHBondContact O-CB 3.31Å; E64-A68 PolarHBondContact O-N 3.28Å; E65-A68 CarbonylContact O-C 3.59Å; E65-A68 WeakPolarHBondContact O-CB 3.43Å; E65-A68 PolarHBondContact O-N 2.72Å; E65-A68 VanDerWaalsContact O-N 3.11Å; D66-A68 VanDerWaalsContact C-N 3.31Å; A68-V70 PolarHBondContact O-N 2.98Å; A68-D71 PolarHBondContact O-N 2.82Å; A68-T72 HydrophobicContact CB-CG2 4.26Å; A68-T72 PolarHBondContact O-N 3.14Å; A68-T72 PolarHBondContact O-OG1 3.46Å
69S95.6Very high96.4Very high18 Ų1870.2 Ų70.213%0.12635%0.349CS..Hα-helixtrans-55.8-26.5-178.875.20000114.3E65 D66 R67 D71 T72 V73 C74E65-S69 PolarHBondContact O-N 2.87Å; D66-S69 VanDerWaalsContact O-CB 3.29Å; D66-S69 WeakPolarHBondContact O-CB 3.44Å; D66-S69 PolarHBondContact O-N 2.66Å; D66-S69 PolarHBondContact O-OG 2.65Å; R67-S69 PolarHBondContact O-N 2.88Å; S69-D71 VanDerWaalsContact C-N 3.26Å; S69-D71 PolarHBondContact O-N 2.72Å; S69-T72 WeakPolarHBondContact CA-OG1 3.35Å; S69-V73 WeakPolarHBondContact O-CA 3.07Å; S69-V73 VanDerWaalsContact O-CB 3.29Å; S69-V73 WeakPolarHBondContact O-CB 3.37Å; S69-V73 PolarHBondContact O-N 2.89Å; S69-C74 PolarHBondContact O-N 2.73Å
70V97.6Very high96.3Very high17 Ų1772.5 Ų72.510%0.10336%0.361CS..Iπ-helixtrans-56.9-43.1173.4176.20000110.8V19 A68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.88Å; V19-V70 HydrophobicContact CG1-CG1 3.88Å; A68-V70 PolarHBondContact O-N 2.98Å; V70-C74 VanDerWaalsContact O-CB 3.28Å; V70-C74 WeakPolarHBondContact O-CB 3.48Å; V70-R75 WeakPolarHBondContact O-CG 3.38Å; V70-R75 PolarHBondContact O-N 2.94Å
71D97.7Very high96.1Very high93 Ų9369.8 Ų69.850%0.49735%0.351SS..Iπ-helixtrans-90-47.6-178.4-63.2-35.7000111.4A68 S69 V73 R75 H76A68-D71 PolarHBondContact O-N 2.82Å; S69-D71 VanDerWaalsContact C-N 3.26Å; S69-D71 PolarHBondContact O-N 2.72Å; D71-V73 PolarHBondContact O-N 2.63Å; D71-R75 WeakPolarHBondContact OD1-CD 3.19Å; D71-R75 IonicContact OD1-CZ 3.4Å; D71-R75 IonicContact OD1-NE 3.7Å; D71-R75 PolarHBondContact OD1-NE 3.3Å; D71-H76 PolarHBondContact O-N 3.39Å
72T96.8Very high96Very high90 Ų9068 Ų6855%0.55234%0.341SS*.Iπ-helixtrans-74.4-28-172.2620000113.4A68 S69 H76A68-T72 HydrophobicContact CB-CG2 4.26Å; A68-T72 PolarHBondContact O-N 3.14Å; A68-T72 PolarHBondContact O-OG1 3.46Å; S69-T72 WeakPolarHBondContact CA-OG1 3.35Å; T72-H76 WeakPolarHBondContact O-CB 3.5Å
73V96.8Very high95.7Very high66 Ų6675.2 Ų75.240%0.437%0.365SS..Iπ-helixtrans-110.5-60.8179.3-177.40000110.4S69 D71 N77S69-V73 WeakPolarHBondContact O-CA 3.07Å; S69-V73 VanDerWaalsContact O-CB 3.29Å; S69-V73 WeakPolarHBondContact O-CB 3.37Å; S69-V73 PolarHBondContact O-N 2.89Å; D71-V73 PolarHBondContact O-N 2.63Å; V73-N77 VanDerWaalsContact O-CB 3.23Å; V73-N77 WeakPolarHBondContact O-CB 3.34Å; V73-N77 VanDerWaalsContact O-CG 3.28Å; V73-N77 PolarHBondContact O-N 2.81Å; V73-N77 PolarHBondContact O-ND2 2.94Å
74C97.8Very high95.4Very high4 Ų478.8 Ų78.83%0.02739%0.387CS..Iπ-helixtrans-66.9-54.9-170.1-62.40000112.2C10 F12 V19 S69 V70 Y78C10-C74 HydrophobicContact CB-CB 3.57Å; C10-C74 WeakPolarHBondContact CB-SG 3.39Å; C10-C74 WeakPolarHBondContact SG-CA 3.39Å; C10-C74 WeakPolarHBondContact SG-CB 3.32Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.25Å; F12-C74 HydrophobicContact CE1-CB 4.21Å; F12-C74 HydrophobicContact CZ-CB 4Å; F12-C74 WeakPolarHBondContact CZ-O 3.49Å; V19-C74 HydrophobicContact CG1-CB 3.6Å; S69-C74 PolarHBondContact O-N 2.73Å; V70-C74 VanDerWaalsContact O-CB 3.28Å; V70-C74 WeakPolarHBondContact O-CB 3.48Å; C74-Y78 VanDerWaalsContact O-CB 3.29Å; C74-Y78 WeakPolarHBondContact O-CB 3.08Å; C74-Y78 PolarHBondContact O-N 3.07Å
75R97.7Very high95Very high63 Ų6374.3 Ų74.324%0.23837%0.368CS..Iπ-helixtrans-66.6-42179.1-68.1179.4-165.3-72.6-0.4112.3T16 V19 V70 D71 Y78 Q79T16-R75 PolarHBondContact O-NH1 3.44Å; V19-R75 HydrophobicContact CG2-CG 4.12Å; V19-R75 VanDerWaalsContact CG2-NH1 3.26Å; V70-R75 WeakPolarHBondContact O-CG 3.38Å; V70-R75 PolarHBondContact O-N 2.94Å; D71-R75 WeakPolarHBondContact OD1-CD 3.19Å; D71-R75 IonicContact OD1-CZ 3.4Å; D71-R75 IonicContact OD1-NE 3.7Å; D71-R75 PolarHBondContact OD1-NE 3.3Å; R75-Y78 PolarHBondContact O-N 2.93Å; R75-Q79 WeakPolarHBondContact O-CG 3.36Å; R75-Q79 PolarHBondContact O-N 3.29Å
76H96.1Very high94.9Very high95 Ų9570.8 Ų70.844%0.4435%0.353SS..Hα-helixtrans-55.1-54.4176.3179.774.3000111.5D71 T72 Y78 Q79 L80D71-H76 PolarHBondContact O-N 3.39Å; T72-H76 WeakPolarHBondContact O-CB 3.5Å; H76-Y78 PolarHBondContact O-N 2.98Å; H76-Q79 WeakPolarHBondContact O-CB 3.24Å; H76-Q79 PolarHBondContact O-N 3.09Å; H76-L80 PolarHBondContact O-N 3.4Å
77N96.3Very high94.7Very high75 Ų7575.6 Ų75.640%0.40138%0.375SS..Hα-helixtrans-66.6-37.1179.9-70.7-29.1000112V73 Q79 L80 E81V73-N77 VanDerWaalsContact O-CB 3.23Å; V73-N77 WeakPolarHBondContact O-CB 3.34Å; V73-N77 VanDerWaalsContact O-CG 3.28Å; V73-N77 PolarHBondContact O-N 2.81Å; V73-N77 PolarHBondContact O-ND2 2.94Å; N77-Q79 VanDerWaalsContact C-N 3.26Å; N77-Q79 PolarHBondContact O-N 3.13Å; N77-L80 WeakPolarHBondContact O-CB 3.33Å; N77-L80 PolarHBondContact O-N 3.27Å; N77-L80 VanDerWaalsContact O-N 3.09Å; N77-E81 WeakPolarHBondContact O-CG 3.4Å; N77-E81 PolarHBondContact O-N 2.91Å
78Y96.4Very high94.6Very high44 Ų4475 Ų7517%0.17337%0.373CS..Hα-helixtrans-56.3-41.3174-174.6-80.7000111.9F12 G15 T16 C74 R75 H76 L80 E81 L82 L86F12-Y78 HydrophobicContact CB-CD2 4.3Å; F12-Y78 HydrophobicContact CB-CE2 4.08Å; F12-Y78 AromaticContact CD1-CD2 3.35Å; F12-Y78 HydrophobicContact CD1-CD2 3.35Å; F12-Y78 AromaticContact CD1-CE2 3.91Å; F12-Y78 HydrophobicContact CD1-CE2 3.91Å; F12-Y78 HydrophobicContact CD1-CG 4Å; F12-Y78 AromaticContact CD2-CD2 3.87Å; F12-Y78 HydrophobicContact CD2-CD2 3.87Å; F12-Y78 HydrophobicContact CD2-CE2 4.33Å; F12-Y78 AromaticContact CE1-CD2 3.5Å; F12-Y78 HydrophobicContact CE1-CD2 3.5Å; F12-Y78 VanDerWaalsContact CE1-CD2 3.5Å; F12-Y78 HydrophobicContact CE1-CE2 4.48Å; F12-Y78 AromaticContact CE1-CG 3.82Å; F12-Y78 HydrophobicContact CE1-CG 3.82Å; F12-Y78 AromaticContact CE2-CD2 3.97Å; F12-Y78 HydrophobicContact CE2-CD2 3.97Å; F12-Y78 AromaticContact CG-CD2 3.56Å; F12-Y78 HydrophobicContact CG-CD2 3.56Å; F12-Y78 AromaticContact CG-CE2 3.84Å; F12-Y78 HydrophobicContact CG-CE2 3.84Å; F12-Y78 AromaticContact CZ-CD2 3.8Å; F12-Y78 HydrophobicContact CZ-CD2 3.8Å; F12-Y78 HydrophobicContact CZ-CG 4.24Å; G15-Y78 WeakPolarHBondContact CA-OH 3.41Å; T16-Y78 HydrophobicContact CG2-CD1 3.31Å; T16-Y78 HydrophobicContact CG2-CD2 4.34Å; T16-Y78 HydrophobicContact CG2-CE1 3.67Å; T16-Y78 HydrophobicContact CG2-CG 3.71Å; C74-Y78 VanDerWaalsContact O-CB 3.29Å; C74-Y78 WeakPolarHBondContact O-CB 3.08Å; C74-Y78 PolarHBondContact O-N 3.07Å; R75-Y78 PolarHBondContact O-N 2.93Å; H76-Y78 PolarHBondContact O-N 2.98Å; Y78-L80 VanDerWaalsContact C-N 3.3Å; Y78-L80 PolarHBondContact O-N 2.84Å; Y78-E81 PolarHBondContact O-N 2.95Å; Y78-L82 HydrophobicContact CE1-CB 4.43Å; Y78-L82 HydrophobicContact CE1-CD1 4.2Å; Y78-L82 HydrophobicContact CE1-CD2 4.44Å; Y78-L82 VanDerWaalsContact O-CB 3.29Å; Y78-L82 WeakPolarHBondContact O-CB 3.48Å; Y78-L82 PolarHBondContact O-N 2.78Å; Y78-L86 HydrophobicContact CD1-CD1 4.26Å; Y78-L86 HydrophobicContact CD2-CD1 3.75Å; Y78-L86 HydrophobicContact CE1-CD1 3.92Å; Y78-L86 HydrophobicContact CE2-CD1 3.39Å; Y78-L86 HydrophobicContact CG-CD1 4.18Å; Y78-L86 VanDerWaalsContact CZ-CD1 3.46Å
79Q94.6Very high94.6Very high120 Ų12078.6 Ų78.656%0.56138%0.378SS*.Hα-helixtrans-65.2-33.4178.3-71.9175.6-10.400112.8R75 H76 N77R75-Q79 WeakPolarHBondContact O-CG 3.36Å; R75-Q79 PolarHBondContact O-N 3.29Å; H76-Q79 WeakPolarHBondContact O-CB 3.24Å; H76-Q79 PolarHBondContact O-N 3.09Å; N77-Q79 VanDerWaalsContact C-N 3.26Å; N77-Q79 PolarHBondContact O-N 3.13Å
80L94.3Very high94.8Very high91 Ų9179.7 Ų79.748%0.47638%0.384SS..Hα-helixtrans-70.1-48.2173.6-60.7177.6000110.6H76 N77 Y78 L82 R83H76-L80 PolarHBondContact O-N 3.4Å; N77-L80 WeakPolarHBondContact O-CB 3.33Å; N77-L80 PolarHBondContact O-N 3.27Å; N77-L80 VanDerWaalsContact O-N 3.09Å; Y78-L80 VanDerWaalsContact C-N 3.3Å; Y78-L80 PolarHBondContact O-N 2.84Å; L80-L82 VanDerWaalsContact C-N 3.26Å; L80-L82 PolarHBondContact O-N 3.24Å; L80-R83 PolarHBondContact O-N 2.89Å; L80-R83 VanDerWaalsContact O-N 3.14Å
81E93.8Very high94.8Very high79 Ų7984.6 Ų84.637%0.36941%0.406SS..Hα-helixtrans-67.3-25.9179.8-67.7-60.3164.900113.4N77 Y78 R83 T84 T85 L86N77-E81 WeakPolarHBondContact O-CG 3.4Å; N77-E81 PolarHBondContact O-N 2.91Å; Y78-E81 PolarHBondContact O-N 2.95Å; E81-R83 PolarHBondContact O-N 3.37Å; E81-T84 WeakPolarHBondContact CA-OG1 3.45Å; E81-T84 CarbonylContact O-C 3.57Å; E81-T84 PolarHBondContact O-N 2.69Å; E81-T84 PolarHBondContact O-OG1 2.91Å; E81-T84 PolarHBondContact OE2-OG1 3.39Å; E81-T84 VanDerWaalsContact OE2-OG1 3.12Å; E81-T85 PolarHBondContact O-N 3.31Å; E81-T85 VanDerWaalsContact O-N 3.07Å; E81-T85 WeakPolarHBondContact OE2-CB 3.46Å; E81-T85 WeakPolarHBondContact OE2-CG2 3.49Å; E81-T85 PolarHBondContact OE2-OG1 2.96Å; E81-L86 HydrophobicContact CB-CD1 4.3Å; E81-L86 HydrophobicContact CB-CG 4.18Å; E81-L86 PolarHBondContact O-N 3.23Å
82L92.9Very high94.8Very high70 Ų7080.5 Ų80.537%0.36638%0.384SS..THydrogen-bonded Turntrans-58.7-30174.1-171.762.7000111.6Y78 L80 T84 L86 Q87Y78-L82 HydrophobicContact CE1-CB 4.43Å; Y78-L82 HydrophobicContact CE1-CD1 4.2Å; Y78-L82 HydrophobicContact CE1-CD2 4.44Å; Y78-L82 VanDerWaalsContact O-CB 3.29Å; Y78-L82 WeakPolarHBondContact O-CB 3.48Å; Y78-L82 PolarHBondContact O-N 2.78Å; L80-L82 VanDerWaalsContact C-N 3.26Å; L80-L82 PolarHBondContact O-N 3.24Å; L82-T84 VanDerWaalsContact C-N 3.34Å; L82-L86 HydrophobicContact CB-CD1 4.34Å; L82-L86 HydrophobicContact CD1-CB 4.37Å; L82-L86 HydrophobicContact CD1-CD1 4.23Å; L82-Q87 WeakPolarHBondContact O-CG 3.31Å; L82-Q87 PolarHBondContact O-NE2 2.8Å; L82-Q87 PolarHBondContact O-OE1 3.23Å
83R88.6Confident94.9Very high203 Ų20379.8 Ų79.877%0.76638%0.38SS*.THydrogen-bonded Turntrans-85.3-9.2178.9-57.6179.2-177.5-172.8-0.1113.1L80 E81L80-R83 PolarHBondContact O-N 2.89Å; L80-R83 VanDerWaalsContact O-N 3.14Å; E81-R83 PolarHBondContact O-N 3.37Å
84T89.6Confident95Very high79 Ų7977.6 Ų77.649%0.48537%0.366SS..THydrogen-bonded Turntrans-130-92.4-17256.10000110.6E81 L82 L86 Q87 R88E81-T84 WeakPolarHBondContact CA-OG1 3.45Å; E81-T84 CarbonylContact O-C 3.57Å; E81-T84 PolarHBondContact O-N 2.69Å; E81-T84 PolarHBondContact O-OG1 2.91Å; E81-T84 PolarHBondContact OE2-OG1 3.39Å; E81-T84 VanDerWaalsContact OE2-OG1 3.12Å; L82-T84 VanDerWaalsContact C-N 3.34Å; T84-L86 PolarHBondContact O-N 3.29Å; T84-Q87 PolarHBondContact O-N 3.15Å; T84-R88 PolarHBondContact O-N 2.83Å
85T88.1Confident95Very high31 Ų3180.8 Ų80.819%0.1939%0.386CS..THydrogen-bonded Turntrans-72.8-31.7-165.861.20000113.6E81 R88 W148E81-T85 PolarHBondContact O-N 3.31Å; E81-T85 VanDerWaalsContact O-N 3.07Å; E81-T85 WeakPolarHBondContact OE2-CB 3.46Å; E81-T85 WeakPolarHBondContact OE2-CG2 3.49Å; E81-T85 PolarHBondContact OE2-OG1 2.96Å; T85-R88 WeakPolarHBondContact O-CB 3.27Å; T85-R88 PolarHBondContact O-N 2.97Å; T85-W148 HydrophobicContact CG2-CH2 3.78Å; T85-W148 HydrophobicContact CG2-CZ3 3.75Å
86L91.8Very high95Very high68 Ų6879.1 Ų79.136%0.35638%0.382SS..THydrogen-bonded Turntrans-73.6-32.5-179.5-62179.6000112.2Y78 E81 L82 T84 R89Y78-L86 HydrophobicContact CD1-CD1 4.26Å; Y78-L86 HydrophobicContact CD2-CD1 3.75Å; Y78-L86 HydrophobicContact CE1-CD1 3.92Å; Y78-L86 HydrophobicContact CE2-CD1 3.39Å; Y78-L86 HydrophobicContact CG-CD1 4.18Å; Y78-L86 VanDerWaalsContact CZ-CD1 3.46Å; E81-L86 HydrophobicContact CB-CD1 4.3Å; E81-L86 HydrophobicContact CB-CG 4.18Å; E81-L86 PolarHBondContact O-N 3.23Å; L82-L86 HydrophobicContact CB-CD1 4.34Å; L82-L86 HydrophobicContact CD1-CB 4.37Å; L82-L86 HydrophobicContact CD1-CD1 4.23Å; T84-L86 PolarHBondContact O-N 3.29Å; L86-R89 PolarHBondContact O-NH1 2.89Å; L86-R89 VanDerWaalsContact O-NH1 3.13Å
87Q92.2Very high95Very high125 Ų12577 Ų7758%0.58438%0.377SS*.THydrogen-bonded Turntrans-88.7-8.7175.2-75.9179.24.200113.2L82 T84 R89L82-Q87 WeakPolarHBondContact O-CG 3.31Å; L82-Q87 PolarHBondContact O-NE2 2.8Å; L82-Q87 PolarHBondContact O-OE1 3.23Å; T84-Q87 PolarHBondContact O-N 3.15Å; Q87-R89 PolarHBondContact O-N 2.89Å
88R95.4Very high95Very high104 Ų10475.4 Ų75.439%0.39237%0.371SS..  trans-55.7129.4178.9-177.3-179176.987.8-2.1110.4T84 T85 V90 Y118T84-R88 PolarHBondContact O-N 2.83Å; T85-R88 WeakPolarHBondContact O-CB 3.27Å; T85-R88 PolarHBondContact O-N 2.97Å; R88-V90 HydrophobicContact CG-CG2 4.31Å; R88-Y118 HydrophobicContact CB-CD1 3.88Å; R88-Y118 HydrophobicContact CB-CE1 3.77Å; R88-Y118 HydrophobicContact CG-CD1 3.71Å; R88-Y118 HydrophobicContact CG-CE1 4.06Å; R88-Y118 HydrophobicContact CG-CG 4.43Å; R88-Y118 WeakPolarHBondContact O-CD1 3.43Å
89R97.3Very high94.7Very high115 Ų11576.1 Ų76.143%0.43438%0.383SS..  trans-134.6128.9174.4-66-59177.4-96.5-0.4107.9L86 Q87 Y118L86-R89 PolarHBondContact O-NH1 2.89Å; L86-R89 VanDerWaalsContact O-NH1 3.13Å; Q87-R89 PolarHBondContact O-N 2.89Å; R89-Y118 CarbonylContact C-O 3.55Å; R89-Y118 WeakPolarHBondContact CA-O 3.42Å
90V98.1Very high94.4Very high42 Ų4279.7 Ų79.726%0.25539%0.391SS..BIsolated β-bridgetrans-131.1124.7174.7-173.10000106.9R88 D116 F117 Y118 H172 S174R88-V90 HydrophobicContact CG-CG2 4.31Å; V90-D116 WeakPolarHBondContact CG1-O 3.3Å; V90-F117 WeakPolarHBondContact O-CA 3.36Å; V90-Y118 PolarHBondContact N-O 3.12Å; V90-Y118 PolarHBondContact O-N 2.55Å; V90-Y118 VanDerWaalsContact O-N 3.14Å; V90-H172 PolarHBondContact O-CE1 3.5Å; V90-H172 VanDerWaalsContact O-CE1 3.25Å; V90-S174 PolarHBondContact O-OG 2.87Å
91E98.5Very high93.9Very high119 Ų11982.1 Ų82.156%0.55641%0.41SS*.PPolyproline II helixtrans-69.6140.6-179.2-63.1-174.3167.900111.7S174 L175E91-S174 VanDerWaalsContact CA-OG 3.24Å; E91-S174 WeakPolarHBondContact CA-OG 3.47Å; E91-S174 WeakPolarHBondContact CG-OG 3.05Å; E91-L175 HydrophobicContact CB-CD2 3.98Å; E91-L175 HydrophobicContact CG-CD2 3.69Å
92P98.6Very high93.2Very high8 Ų883 Ų835%0.05241%0.414CS..PPolyproline II helixtrans-70.3146.517524.1-28000112V94 V114 T115 F117 V170 H172 L175 I179P92-V94 HydrophobicContact CB-CG2 4.35Å; P92-V114 HydrophobicContact CB-CG1 3.5Å; P92-V114 VanDerWaalsContact CB-CG1 3.5Å; P92-V114 HydrophobicContact CG-CG1 4.32Å; P92-T115 VanDerWaalsContact CA-O 3.31Å; P92-T115 WeakPolarHBondContact CA-O 3.26Å; P92-F117 HydrophobicContact CB-CB 3.75Å; P92-F117 HydrophobicContact CB-CD1 4.12Å; P92-F117 HydrophobicContact CB-CG 4.23Å; P92-F117 HydrophobicContact CG-CB 4.39Å; P92-V170 HydrophobicContact CG-CG1 3.96Å; P92-H172 HydrophobicContact CG-CB 4.29Å; P92-L175 HydrophobicContact CG-CD1 4.16Å; P92-I179 HydrophobicContact CG-CD1 4.17Å
93T98.5Very high92.6Very high75 Ų7581.8 Ų81.846%0.4641%0.414SS..EExtended strand (participates in β ladder)trans-87.7131.2157.6-600000108.5V114 T115T93-V114 WeakPolarHBondContact O-CA 3.36Å; T93-T115 PolarHBondContact N-O 3.07Å; T93-T115 PolarHBondContact O-N 3.01Å
94V98.7Very high92.1Very high19 Ų1976 Ų7612%0.11540%0.398CS..EExtended strand (participates in β ladder)trans-120.4126.7-178-173.50000109.3P92 S113 V114 V170 I179 V181P92-V94 HydrophobicContact CB-CG2 4.35Å; V94-S113 WeakPolarHBondContact CA-O 3.48Å; V94-V114 HydrophobicContact CG1-CG2 4.48Å; V94-V114 HydrophobicContact CG2-CG1 4.31Å; V94-V170 HydrophobicContact CG1-CG2 4Å; V94-V170 HydrophobicContact CG2-CB 4.11Å; V94-V170 HydrophobicContact CG2-CG1 4.36Å; V94-V170 HydrophobicContact CG2-CG2 3.73Å; V94-I179 HydrophobicContact CB-CG2 3.94Å; V94-I179 HydrophobicContact CG2-CB 4.23Å; V94-I179 HydrophobicContact CG2-CD1 4.17Å; V94-I179 HydrophobicContact CG2-CG2 3.74Å; V94-V181 HydrophobicContact CB-CG2 3.79Å; V94-V181 HydrophobicContact CG1-CB 4.21Å; V94-V181 HydrophobicContact CG1-CG2 3.59Å
95T98.3Very high91.8Very high72 Ų7277.9 Ų77.944%0.44241%0.405SS..EExtended strand (participates in β ladder)trans-135144.817554.80000109.9C112 S113T95-C112 WeakPolarHBondContact O-CA 3.34Å; T95-S113 PolarHBondContact N-O 3.21Å; T95-S113 PolarHBondContact O-N 3.48Å; T95-S113 WeakPolarHBondContact OG1-CB 3.4Å
96I97.8Very high91.7Very high27 Ų2782.3 Ų82.314%0.13842%0.423CS..EExtended strand (participates in β ladder)trans-112.1134173.2-60.6176.4000108.8L110 V111 W126 C168 V181 W183I96-L110 HydrophobicContact CG2-CD1 3.55Å; I96-L110 HydrophobicContact CG2-CD2 3.86Å; I96-L110 HydrophobicContact CG2-CG 3.53Å; I96-V111 WeakPolarHBondContact CA-O 3.36Å; I96-W126 HydrophobicContact CD1-CH2 3.87Å; I96-W126 HydrophobicContact CD1-CZ3 3.9Å; I96-W126 HydrophobicContact CG1-CH2 4.03Å; I96-W126 HydrophobicContact CG2-CH2 3.85Å; I96-C168 HydrophobicContact CD1-CB 3.62Å; I96-C168 HydrophobicContact CG1-CB 3.98Å; I96-V181 HydrophobicContact CB-CG1 4.46Å; I96-V181 HydrophobicContact CD1-CB 3.91Å; I96-V181 HydrophobicContact CD1-CG1 3.81Å; I96-V181 WeakPolarHBondContact CD1-O 3.42Å; I96-V181 HydrophobicContact CG1-CB 4.19Å; I96-V181 HydrophobicContact CG1-CG1 3.87Å; I96-W183 HydrophobicContact CB-CB 4.15Å; I96-W183 HydrophobicContact CD1-CB 4.18Å; I96-W183 HydrophobicContact CG2-CB 3.57Å; I96-W183 HydrophobicContact CG2-CG 3.82Å
97S95.4Very high91.6Very high50 Ų5084.9 Ų84.935%0.3543%0.433SS..EExtended strand (participates in β ladder)trans-146.2143.2173.858.20000111.1V111S97-V111 PolarHBondContact N-O 3.06Å; S97-V111 WeakPolarHBondContact O-CB 3.33Å; S97-V111 PolarHBondContact O-N 3.49Å
98P95.3Very high91.6Very high43 Ų4379.4 Ų79.428%0.27941%0.408SS..EExtended strand (participates in β ladder)trans-74.3145.5171.233-35.2000109.8R100 L109 L110P98-R100 WeakPolarHBondContact CB-O 3.47Å; P98-R100 PolarHBondContact O-N 2.87Å; P98-L109 CarbonylContact C-O 3.59Å; P98-L110 HydrophobicContact CB-CD1 4.33Å
99S91.1Very high91.5Very high58 Ų5877 Ų7741%0.40640%0.402SS..SBendtrans-66.2-24.8179.9750000113.2N108 L109S99-N108 PolarHBondContact OG-OD1 2.82Å; S99-L109 WeakPolarHBondContact CB-O 3.33Å; S99-L109 PolarHBondContact N-O 3.05Å
100R87.7Confident91.5Very high196 Ų19671.5 Ų71.574%0.7438%0.381SS*.SBendtrans-144.5162.2179.7-58.8-178.6-166.2-161.72.7109.5P98 E102 N108P98-R100 WeakPolarHBondContact CB-O 3.47Å; P98-R100 PolarHBondContact O-N 2.87Å; R100-E102 PolarHBondContact O-N 2.92Å; R100-N108 PolarHBondContact N-OD1 2.79Å; R100-N108 PolarHBondContact O-ND2 2.85Å
101T84.2Confident91.5Very high141 Ų14170.4 Ų70.487%0.86538%0.375SS*.  trans-49.5131.5174-49.80000110.8
102E78.7Confident91.5Very high98 Ų9864.8 Ų64.846%0.45835%0.349SS..  trans-68.7136.2-174.3-166.4-170.7164.400111.9R100 P160 W183R100-E102 PolarHBondContact O-N 2.92Å; E102-P160 HydrophobicContact CG-CG 4.23Å; E102-W183 VanDerWaalsContact CD-CH2 3.47Å; E102-W183 HydrophobicContact CG-CH2 4.12Å; E102-W183 HydrophobicContact CG-CZ2 4.26Å; E102-W183 WeakPolarHBondContact OE1-CH2 3.3Å; E102-W183 WeakPolarHBondContact OE2-CZ2 3.42Å
103A80.3Confident91.5Very high45 Ų4565.4 Ų65.437%0.37235%0.354SS..  trans-139.4122.8168.100000108.7H106A103-H106 HydrophobicContact CB-CB 4.07Å; A103-H106 WeakPolarHBondContact O-CB 3.44Å; A103-H106 PolarHBondContact O-N 2.99Å; A103-H106 VanDerWaalsContact O-N 3.16Å
104L78.4Confident91.5Very high81 Ų8161.9 Ų61.942%0.42433%0.332SS..THydrogen-bonded Turntrans-56.8140.8179.5-70.2176.6000111H106L104-H106 PolarHBondContact O-CD2 3.47Å; L104-H106 VanDerWaalsContact O-CD2 3.29Å; L104-H106 PolarHBondContact O-N 3.38Å
105N83Confident91.5Very high118 Ų11862.2 Ų62.263%0.63133%0.334SS*.THydrogen-bonded Turntrans61.214.5-178.1-49.3-57000115.3P160N105-P160 PolarHBondContact N-O 3.47Å
106H85.6Confident91.5Very high125 Ų12562.1 Ų62.158%0.57933%0.331SS*.SBendtrans-109.6141.8170.2-70.3-86.5000110.9A103 L104 N108 P160A103-H106 HydrophobicContact CB-CB 4.07Å; A103-H106 WeakPolarHBondContact O-CB 3.44Å; A103-H106 PolarHBondContact O-N 2.99Å; A103-H106 VanDerWaalsContact O-N 3.16Å; L104-H106 PolarHBondContact O-CD2 3.47Å; L104-H106 VanDerWaalsContact O-CD2 3.29Å; L104-H106 PolarHBondContact O-N 3.38Å; H106-N108 PolarHBondContact O-N 3.45Å; H106-P160 WeakPolarHBondContact O-CD 3.29Å
107H89.8Confident91.5Very high122 Ų12260.8 Ų60.857%0.56532%0.324SS*.  trans-60.5133.5177.1177.4-84.2000111.7M158H107-M158 WeakPolarHBondContact CA-O 3.41Å
108N92.4Very high91.7Very high9 Ų960.1 Ų60.15%0.04831%0.314CS..EExtended strand (participates in β ladder)trans-144.7171.7174.9-154.7-11.5000110.5S99 R100 H106 M158S99-N108 PolarHBondContact OG-OD1 2.82Å; R100-N108 PolarHBondContact N-OD1 2.79Å; R100-N108 PolarHBondContact O-ND2 2.85Å; H106-N108 PolarHBondContact O-N 3.45Å; N108-M158 HydrophobicContact CB-SD 4.14Å; N108-M158 PolarHBondContact N-O 3.34Å; N108-M158 PolarHBondContact O-N 2.93Å; N108-M158 VanDerWaalsContact O-O 3.08Å
109L94.7Very high91.8Very high53 Ų5359 Ų5928%0.27731%0.307SS..EExtended strand (participates in β ladder)trans-115.1129.5169.5-73.2164.3000108.5P98 S99 M155 L156 E157P98-L109 CarbonylContact C-O 3.59Å; S99-L109 WeakPolarHBondContact CB-O 3.33Å; S99-L109 PolarHBondContact N-O 3.05Å; L109-M155 HydrophobicContact CD2-CB 4.46Å; L109-L156 WeakPolarHBondContact CA-O 2.99Å; L109-E157 HydrophobicContact CD2-CB 4.26Å; L109-E157 HydrophobicContact CD2-CG 3.46Å; L109-E157 VanDerWaalsContact CD2-CG 3.46Å
110L96.5Very high92.1Very high0 Ų058 Ų580%030%0.302CS..EExtended strand (participates in β ladder)trans-98127.1170.4-16364.6000108.8I96 P98 W126 M155 L156 M158 Y166 W183I96-L110 HydrophobicContact CG2-CD1 3.55Å; I96-L110 HydrophobicContact CG2-CD2 3.86Å; I96-L110 HydrophobicContact CG2-CG 3.53Å; P98-L110 HydrophobicContact CB-CD1 4.33Å; L110-W126 HydrophobicContact CB-CH2 4.2Å; L110-W126 HydrophobicContact CB-CZ2 4.37Å; L110-W126 HydrophobicContact CD2-CH2 3.48Å; L110-W126 VanDerWaalsContact CD2-CH2 3.48Å; L110-W126 HydrophobicContact CD2-CZ2 4.4Å; L110-W126 HydrophobicContact CD2-CZ3 3.56Å; L110-W126 HydrophobicContact CG-CH2 3.62Å; L110-W126 HydrophobicContact CG-CZ2 4.22Å; L110-W126 HydrophobicContact CG-CZ3 4.22Å; L110-M155 CarbonylContact O-C 3.6Å; L110-M155 VanDerWaalsContact O-CA 3.25Å; L110-M155 WeakPolarHBondContact O-CA 3.28Å; L110-L156 PolarHBondContact N-O 3.09Å; L110-L156 PolarHBondContact O-N 3.5Å; L110-M158 HydrophobicContact CB-CE 4.28Å; L110-M158 HydrophobicContact CB-CG 4.26Å; L110-M158 HydrophobicContact CD1-CE 4.29Å; L110-Y166 HydrophobicContact CD2-CD1 4.39Å; L110-Y166 HydrophobicContact CD2-CD2 4.48Å; L110-Y166 HydrophobicContact CD2-CG 3.9Å; L110-W183 HydrophobicContact CD1-CD2 3.59Å; L110-W183 HydrophobicContact CD1-CE3 4.03Å; L110-W183 HydrophobicContact CD1-CG 3.79Å; L110-W183 HydrophobicContact CD1-CZ2 4.38Å; L110-W183 HydrophobicContact CD2-CB 4.16Å; L110-W183 HydrophobicContact CD2-CD2 4.04Å; L110-W183 HydrophobicContact CD2-CE3 3.87Å; L110-W183 HydrophobicContact CD2-CG 4.17Å; L110-W183 HydrophobicContact CG-CD2 4.49Å
111V98.1Very high92.5Very high20 Ų2054.4 Ų54.412%0.12129%0.294CS..EExtended strand (participates in β ladder)trans-110.6117.3-172.7-169.80000109.5I96 S97 L153 M155I96-V111 WeakPolarHBondContact CA-O 3.36Å; S97-V111 PolarHBondContact N-O 3.06Å; S97-V111 WeakPolarHBondContact O-CB 3.33Å; S97-V111 PolarHBondContact O-N 3.49Å; V111-L153 HydrophobicContact CG1-CB 4.25Å; V111-L153 HydrophobicContact CG1-CD2 4.49Å; V111-M155 HydrophobicContact CB-CG 4.43Å; V111-M155 HydrophobicContact CG1-CG 4.05Å; V111-M155 HydrophobicContact CG2-CG 4.09Å
112C98.6Very high93.2Very high0 Ų049.6 Ų49.60%026%0.262CS..EExtended strand (participates in β ladder)trans-92.2104.9167.4-176.50000108.3T95 W126 V154 C168T95-C112 WeakPolarHBondContact O-CA 3.34Å; C112-W126 HydrophobicContact CB-CH2 3.98Å; C112-W126 HydrophobicContact CB-CZ2 3.42Å; C112-W126 VanDerWaalsContact CB-CZ2 3.42Å; C112-V154 WeakPolarHBondContact CB-O 3.03Å; C112-V154 PolarHBondContact N-O 2.71Å; C112-V154 PolarHBondContact O-N 3.39Å; C112-C168 HydrophobicContact CB-CB 3.64Å; C112-C168 WeakPolarHBondContact CB-SG 3.44Å; C112-C168 WeakPolarHBondContact SG-CB 3.29Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.11Å
113S98.6Very high94.1Very high22 Ų2249.5 Ų49.515%0.15426%0.26CS..EExtended strand (participates in β ladder)trans-90.5116.4177-56.70000108.8V94 T95 L153V94-S113 WeakPolarHBondContact CA-O 3.48Å; T95-S113 PolarHBondContact N-O 3.21Å; T95-S113 PolarHBondContact O-N 3.48Å; T95-S113 WeakPolarHBondContact OG1-CB 3.4Å; S113-L153 WeakPolarHBondContact OG-CD2 3.29Å
114V98.8Very high95Very high0 Ų048.7 Ų48.70%025%0.25CS..EExtended strand (participates in β ladder)trans-115.6110180-170.60000108P92 T93 V94 F117 I122 V124 Q151 I152 V170P92-V114 HydrophobicContact CB-CG1 3.5Å; P92-V114 VanDerWaalsContact CB-CG1 3.5Å; P92-V114 HydrophobicContact CG-CG1 4.32Å; T93-V114 WeakPolarHBondContact O-CA 3.36Å; V94-V114 HydrophobicContact CG1-CG2 4.48Å; V94-V114 HydrophobicContact CG2-CG1 4.31Å; V114-F117 HydrophobicContact CB-CE1 4.4Å; V114-F117 HydrophobicContact CG1-CD1 3.94Å; V114-F117 HydrophobicContact CG1-CE1 3.94Å; V114-F117 WeakPolarHBondContact O-CE1 3.44Å; V114-I122 HydrophobicContact CG1-CD1 3.47Å; V114-I122 VanDerWaalsContact CG1-CD1 3.47Å; V114-V124 HydrophobicContact CG2-CG1 4.36Å; V114-V124 HydrophobicContact CG2-CG2 4.02Å; V114-Q151 CarbonylContact O-C 3.54Å; V114-Q151 VanDerWaalsContact O-CA 3.24Å; V114-Q151 WeakPolarHBondContact O-CA 3.24Å; V114-I152 HydrophobicContact CB-CG2 3.97Å; V114-I152 PolarHBondContact N-O 3.19Å; V114-I152 PolarHBondContact O-N 3.3Å; V114-V170 HydrophobicContact CG1-CG1 4.06Å; V114-V170 HydrophobicContact CG2-CG2 3.87Å
115T98.7Very high96Very high26 Ų2647.2 Ų47.216%0.1624%0.239CC..EExtended strand (participates in β ladder)trans-125.5165.1-169.365.70000112.5P92 T93 F117 Q151P92-T115 VanDerWaalsContact CA-O 3.31Å; P92-T115 WeakPolarHBondContact CA-O 3.26Å; T93-T115 PolarHBondContact N-O 3.07Å; T93-T115 PolarHBondContact O-N 3.01Å; T115-F117 VanDerWaalsContact C-N 3.28Å; T115-F117 PolarHBondContact O-N 3.41Å; T115-Q151 HydrophobicContact CG2-CB 4.09Å
116D98.2Very high96.7Very high70 Ų7041.7 Ų41.737%0.37421%0.209SC..EExtended strand (participates in β ladder)trans6226.4166.3-48.5-53.1000115.5V90 F150V90-D116 WeakPolarHBondContact CG1-O 3.3Å; D116-F150 PolarHBondContact N-O 3.43Å; D116-F150 VanDerWaalsContact N-O 3.09Å
117F98.6Very high97.3Very high0 Ų037.3 Ų37.30%019%0.189CC..EExtended strand (participates in β ladder)trans-102.9158-176.965.3-90.1000114.2V90 P92 V114 T115 P119 I122 L142 T149 F150 I152 H172V90-F117 WeakPolarHBondContact O-CA 3.36Å; P92-F117 HydrophobicContact CB-CB 3.75Å; P92-F117 HydrophobicContact CB-CD1 4.12Å; P92-F117 HydrophobicContact CB-CG 4.23Å; P92-F117 HydrophobicContact CG-CB 4.39Å; V114-F117 HydrophobicContact CB-CE1 4.4Å; V114-F117 HydrophobicContact CG1-CD1 3.94Å; V114-F117 HydrophobicContact CG1-CE1 3.94Å; V114-F117 WeakPolarHBondContact O-CE1 3.44Å; T115-F117 VanDerWaalsContact C-N 3.28Å; T115-F117 PolarHBondContact O-N 3.41Å; F117-P119 WeakPolarHBondContact CD2-O 3.47Å; F117-I122 HydrophobicContact CD1-CD1 3.92Å; F117-I122 HydrophobicContact CD2-CB 4.48Å; F117-I122 HydrophobicContact CD2-CD1 3.87Å; F117-I122 HydrophobicContact CE1-CD1 3.74Å; F117-I122 HydrophobicContact CE2-CB 3.84Å; F117-I122 HydrophobicContact CE2-CD1 3.71Å; F117-I122 HydrophobicContact CE2-CG1 4.4Å; F117-I122 HydrophobicContact CE2-CG2 3.87Å; F117-I122 HydrophobicContact CG-CD1 3.98Å; F117-I122 HydrophobicContact CZ-CB 4.16Å; F117-I122 HydrophobicContact CZ-CD1 3.64Å; F117-I122 HydrophobicContact CZ-CG2 3.78Å; F117-L142 HydrophobicContact CE2-CD1 4.11Å; F117-L142 HydrophobicContact CZ-CD1 3.62Å; F117-T149 CarbonylContact O-C 3.51Å; F117-T149 WeakPolarHBondContact O-CA 3.48Å; F117-F150 VanDerWaalsContact CD1-O 3.26Å; F117-F150 WeakPolarHBondContact CD1-O 3.13Å; F117-F150 HydrophobicContact CD2-CB 4.15Å; F117-F150 HydrophobicContact CE1-CB 4.29Å; F117-F150 WeakPolarHBondContact CE1-O 3.43Å; F117-F150 HydrophobicContact CE2-CB 3.74Å; F117-F150 HydrophobicContact CZ-CB 3.82Å; F117-F150 PolarHBondContact N-O 3.09Å; F117-F150 PolarHBondContact O-N 2.88Å; F117-I152 HydrophobicContact CE1-CG2 4.14Å; F117-I152 HydrophobicContact CZ-CG2 4.12Å; F117-H172 AromaticContact CD2-CD2 3.85Å; F117-H172 AromaticContact CD2-NE2 3.65Å
118Y98.2Very high97.7Very high36 Ų3634.5 Ų34.514%0.14117%0.173CC..BIsolated β-bridgetrans-155.1137.5171.7-175.4-82.1000110.3R88 R89 V90 W148 F150 H172R88-Y118 HydrophobicContact CB-CD1 3.88Å; R88-Y118 HydrophobicContact CB-CE1 3.77Å; R88-Y118 HydrophobicContact CG-CD1 3.71Å; R88-Y118 HydrophobicContact CG-CE1 4.06Å; R88-Y118 HydrophobicContact CG-CG 4.43Å; R88-Y118 WeakPolarHBondContact O-CD1 3.43Å; R89-Y118 CarbonylContact C-O 3.55Å; R89-Y118 WeakPolarHBondContact CA-O 3.42Å; V90-Y118 PolarHBondContact N-O 3.12Å; V90-Y118 PolarHBondContact O-N 2.55Å; V90-Y118 VanDerWaalsContact O-N 3.14Å; Y118-W148 WeakPolarHBondContact CB-O 3.48Å; Y118-W148 WeakPolarHBondContact CD2-O 3.38Å; Y118-W148 HydrophobicContact CE2-CE3 4.1Å; Y118-F150 HydrophobicContact CD2-CD2 4.07Å; Y118-F150 AromaticContact CD2-CE2 3.63Å; Y118-F150 HydrophobicContact CD2-CE2 3.63Å; Y118-F150 AromaticContact CE2-CE2 3.93Å; Y118-F150 HydrophobicContact CE2-CE2 3.93Å; Y118-H172 VanDerWaalsContact C-CE1 3.42Å; Y118-H172 PolarHBondContact O-CE1 3.11Å
119P97.6Very high97.8Very high19 Ų1937.6 Ų37.612%0.12319%0.19CC..SBendcis-77.2-177.88.133.8-40.4000114F117 Q121 H172 P173F117-P119 WeakPolarHBondContact CD2-O 3.47Å; P119-Q121 VanDerWaalsContact C-N 3.26Å; P119-Q121 VanDerWaalsContact CG-OE1 3.23Å; P119-Q121 PolarHBondContact O-N 2.89Å; P119-H172 PolarHBondContact O-NE2 3.41Å; P119-P173 HydrophobicContact CG-CG 4.36Å
120A97.5Very high97.8Very high37 Ų3742.1 Ų42.131%0.30621%0.214SC..SBendtrans-61.2-28.2-179.800000114.7I122 L142 F150A120-I122 PolarHBondContact O-N 3.48Å; A120-L142 HydrophobicContact CB-CD2 3.49Å; A120-L142 VanDerWaalsContact CB-CD2 3.49Å; A120-F150 HydrophobicContact CB-CD1 4.26Å; A120-F150 HydrophobicContact CB-CD2 4.1Å; A120-F150 HydrophobicContact CB-CE1 3.94Å; A120-F150 HydrophobicContact CB-CE2 3.78Å; A120-F150 HydrophobicContact CB-CG 4.33Å; A120-F150 HydrophobicContact CB-CZ 3.7Å
121Q96.8Very high97.8Very high121 Ų12149 Ų4957%0.56525%0.246SC*.  trans-76.4123.1-173.6118.4-104.412.600110.4P119 H172 P173P119-Q121 VanDerWaalsContact C-N 3.26Å; P119-Q121 VanDerWaalsContact CG-OE1 3.23Å; P119-Q121 PolarHBondContact O-N 2.89Å; Q121-H172 PolarHBondContact O-CD2 2.86Å; Q121-P173 HydrophobicContact CG-CG 4.19Å; Q121-P173 WeakPolarHBondContact O-CD 3.46Å
122I98.5Very high97.8Very high39 Ų3952.5 Ų52.520%0.226%0.261CS..  trans-148153-176.7-165.3159.8000109.3V114 F117 A120 V124 I152 V170 H172V114-I122 HydrophobicContact CG1-CD1 3.47Å; V114-I122 VanDerWaalsContact CG1-CD1 3.47Å; F117-I122 HydrophobicContact CD1-CD1 3.92Å; F117-I122 HydrophobicContact CD2-CB 4.48Å; F117-I122 HydrophobicContact CD2-CD1 3.87Å; F117-I122 HydrophobicContact CE1-CD1 3.74Å; F117-I122 HydrophobicContact CE2-CB 3.84Å; F117-I122 HydrophobicContact CE2-CD1 3.71Å; F117-I122 HydrophobicContact CE2-CG1 4.4Å; F117-I122 HydrophobicContact CE2-CG2 3.87Å; F117-I122 HydrophobicContact CG-CD1 3.98Å; F117-I122 HydrophobicContact CZ-CB 4.16Å; F117-I122 HydrophobicContact CZ-CD1 3.64Å; F117-I122 HydrophobicContact CZ-CG2 3.78Å; A120-I122 PolarHBondContact O-N 3.48Å; I122-V124 HydrophobicContact CD1-CG2 4.41Å; I122-V124 HydrophobicContact CG1-CG2 4.14Å; I122-I152 HydrophobicContact CG2-CG2 4.26Å; I122-V170 HydrophobicContact CD1-CG1 3.84Å; I122-V170 HydrophobicContact CG1-CG1 4.08Å; I122-H172 HydrophobicContact CD1-CB 4.42Å; I122-H172 HydrophobicContact CG1-CB 4.24Å
123K98.5Very high97.7Very high96 Ų9655.1 Ų55.142%0.41727%0.274SS..EExtended strand (participates in β ladder)trans-129.6123.2173178-177173.4-1470108.7R125 V170 E171K123-R125 HydrophobicContact CG-CG 4.5Å; K123-V170 WeakPolarHBondContact O-CA 3.36Å; K123-E171 HydrophobicContact CB-CB 4.23Å; K123-E171 WeakPolarHBondContact CE-OE1 3.28Å; K123-E171 PolarHBondContact N-O 3.36Å; K123-E171 IonicContact NZ-OE1 3.87Å; K123-E171 PolarHBondContact NZ-OE1 2.94Å; K123-E171 IonicContact NZ-OE2 2.85Å; K123-E171 PolarHBondContact O-N 3.35Å
124V98.6Very high97.7Very high28 Ų2858.9 Ų58.917%0.1730%0.296CS..EExtended strand (participates in β ladder)trans-124.6129.4-176.8-1770000107.7V114 I122 I152 V154 C168 H169 V170V114-V124 HydrophobicContact CG2-CG1 4.36Å; V114-V124 HydrophobicContact CG2-CG2 4.02Å; I122-V124 HydrophobicContact CD1-CG2 4.41Å; I122-V124 HydrophobicContact CG1-CG2 4.14Å; V124-I152 HydrophobicContact CG2-CG2 4.36Å; V124-V154 HydrophobicContact CB-CB 4.42Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.8Å; V124-V154 HydrophobicContact CG1-CG1 4.2Å; V124-V154 HydrophobicContact CG1-CG2 3.64Å; V124-V154 HydrophobicContact CG2-CG2 4.24Å; V124-C168 VanDerWaalsContact CG1-SG 3.58Å; V124-H169 CarbonylContact C-O 3.57Å; V124-H169 WeakPolarHBondContact CA-O 3.3Å; V124-V170 HydrophobicContact CG1-CG2 4.24Å; V124-V170 HydrophobicContact CG2-CG1 4.46Å; V124-V170 HydrophobicContact CG2-CG2 4.28Å
125R98.6Very high97.6Very high51 Ų5164.3 Ų64.319%0.19233%0.329CS..EExtended strand (participates in β ladder)trans-133.8148-177.6-68.6-175.8-75.6158.52.1110.5K123 F127 E132 H169 E171K123-R125 HydrophobicContact CG-CG 4.5Å; R125-F127 HydrophobicContact CB-CD2 4.45Å; R125-F127 HydrophobicContact CB-CE2 3.77Å; R125-E132 WeakPolarHBondContact CD-OE1 3.11Å; R125-E132 IonicContact CZ-OE2 3.91Å; R125-E132 IonicContact NH1-OE2 2.73Å; R125-E132 PolarHBondContact NH1-OE2 2.48Å; R125-H169 HydrophobicContact CB-CB 4.45Å; R125-H169 PolarHBondContact N-O 2.58Å; R125-H169 PolarHBondContact NH2-CE1 2.85Å; R125-H169 PolarHBondContact O-N 2.87Å; R125-E171 IonicContact CZ-OE1 3.4Å; R125-E171 IonicContact NE-OE1 3.51Å; R125-E171 PolarHBondContact NE-OE1 3.08Å; R125-E171 IonicContact NH2-OE1 2.8Å; R125-E171 PolarHBondContact NH2-OE1 3.06Å
126W98.5Very high97.4Very high1 Ų164.2 Ų64.20%0.00433%0.333CS..EExtended strand (participates in β ladder)trans-101144.3173.3-83.5109.7000110.6I96 L110 C112 E132 E133 V137 V154 L156 T167 C168I96-W126 HydrophobicContact CD1-CH2 3.87Å; I96-W126 HydrophobicContact CD1-CZ3 3.9Å; I96-W126 HydrophobicContact CG1-CH2 4.03Å; I96-W126 HydrophobicContact CG2-CH2 3.85Å; L110-W126 HydrophobicContact CB-CH2 4.2Å; L110-W126 HydrophobicContact CB-CZ2 4.37Å; L110-W126 HydrophobicContact CD2-CH2 3.48Å; L110-W126 VanDerWaalsContact CD2-CH2 3.48Å; L110-W126 HydrophobicContact CD2-CZ2 4.4Å; L110-W126 HydrophobicContact CD2-CZ3 3.56Å; L110-W126 HydrophobicContact CG-CH2 3.62Å; L110-W126 HydrophobicContact CG-CZ2 4.22Å; L110-W126 HydrophobicContact CG-CZ3 4.22Å; C112-W126 HydrophobicContact CB-CH2 3.98Å; C112-W126 HydrophobicContact CB-CZ2 3.42Å; C112-W126 VanDerWaalsContact CB-CZ2 3.42Å; W126-E132 WeakPolarHBondContact O-CA 3.25Å; W126-E133 HydrophobicContact CB-CB 4.23Å; W126-E133 PolarHBondContact O-N 3.37Å; W126-V137 HydrophobicContact CB-CG2 4.27Å; W126-V137 HydrophobicContact CG-CG2 4.49Å; W126-V154 PolarHBondContact NE1-O 3.28Å; W126-V154 VanDerWaalsContact NE1-O 3.11Å; W126-L156 HydrophobicContact CB-CD2 4.21Å; W126-L156 HydrophobicContact CD2-CB 3.98Å; W126-L156 HydrophobicContact CD2-CD2 4.15Å; W126-L156 HydrophobicContact CE3-CD2 4.25Å; W126-L156 HydrophobicContact CG-CB 3.91Å; W126-L156 HydrophobicContact CG-CD2 4.16Å; W126-L156 HydrophobicContact CG-CG 4.48Å; W126-L156 HydrophobicContact CZ2-CB 4.49Å; W126-T167 CarbonylContact C-O 3.53Å; W126-T167 WeakPolarHBondContact CA-O 3.33Å; W126-T167 VanDerWaalsContact CE3-O 3.28Å; W126-C168 HydrophobicContact CE3-CB 4.29Å; W126-C168 HydrophobicContact CH2-CB 4.08Å; W126-C168 HydrophobicContact CZ2-CB 4.47Å; W126-C168 HydrophobicContact CZ3-CB 3.98Å
127F98.3Very high97.3Very high34 Ų3463.2 Ų63.215%0.14933%0.33CS..EExtended strand (participates in β ladder)trans-130.1145.4172.4-70-102000109R125 Q131 E132 Y166 T167 H169R125-F127 HydrophobicContact CB-CD2 4.45Å; R125-F127 HydrophobicContact CB-CE2 3.77Å; F127-Q131 CarbonylContact C-O 3.51Å; F127-Q131 WeakPolarHBondContact CA-O 3.35Å; F127-E132 HydrophobicContact CD1-CB 4.04Å; F127-E132 HydrophobicContact CE1-CB 3.61Å; F127-E132 HydrophobicContact CE1-CG 4.2Å; F127-E132 HydrophobicContact CE2-CG 4.37Å; F127-E132 HydrophobicContact CZ-CB 3.91Å; F127-E132 HydrophobicContact CZ-CG 3.99Å; F127-Y166 CarbonylContact O-C 3.56Å; F127-Y166 WeakPolarHBondContact O-CA 3.42Å; F127-T167 PolarHBondContact N-O 2.62Å; F127-T167 PolarHBondContact O-N 2.03Å; F127-H169 HydrophobicContact CD2-CB 3.9Å; F127-H169 HydrophobicContact CE2-CB 3.7Å; F127-H169 AromaticContact CE2-ND1 3.58Å; F127-H169 AromaticContact CZ-ND1 4Å
128R97Very high97.3Very high62 Ų6266.9 Ų66.923%0.23435%0.352CS..EExtended strand (participates in β ladder)trans-127.5121.2168.5-179.6-175.9176.6178.12107.8D130 Q131 E133 D164 V165 Y166R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 3.42Å; R128-Q131 PolarHBondContact N-O 2.63Å; R128-Q131 PolarHBondContact O-N 2.84Å; R128-E133 HydrophobicContact CB-CG 3.63Å; R128-D164 IonicContact CZ-OD1 2.63Å; R128-D164 VanDerWaalsContact CZ-OD1 3.3Å; R128-D164 IonicContact CZ-OD2 3.3Å; R128-D164 IonicContact NE-OD1 3.56Å; R128-D164 PolarHBondContact NE-OD1 3.32Å; R128-D164 IonicContact NE-OD2 2.94Å; R128-D164 IonicContact NH2-OD1 3.08Å; R128-D164 PolarHBondContact NH2-OD1 2.94Å; R128-D164 IonicContact NH2-OD2 2.82Å; R128-D164 PolarHBondContact NH2-OD2 2.98Å; R128-V165 WeakPolarHBondContact CA-O 3.43Å; R128-Y166 HydrophobicContact CB-CD1 4.18Å; R128-Y166 HydrophobicContact CB-CE1 4.16Å; R128-Y166 HydrophobicContact CG-CD1 4.21Å; R128-Y166 HydrophobicContact CG-CE1 3.86Å
129N95.6Very high97.3Very high75 Ų7568.5 Ų68.540%0.40137%0.368SS..THydrogen-bonded Turntrans4948.9-178.5-53.1-35000111.9Q131 D164 V165N129-Q131 PolarHBondContact O-N 3.46Å; N129-Q131 VanDerWaalsContact O-N 3.16Å; N129-D164 PolarHBondContact ND2-OD1 3.4Å; N129-V165 PolarHBondContact N-O 3.02Å; N129-V165 PolarHBondContact OD1-N 3.25Å
130D94.5Very high97.2Very high148 Ų14869.1 Ų69.179%0.79137%0.372SS*.THydrogen-bonded Turntrans64.37.3-177.4-56.5-49.6000116.7R128R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 3.42Å
131Q96.9Very high97.3Very high144 Ų14472.7 Ų72.767%0.67339%0.392SS*.EExtended strand (participates in β ladder)trans-102.3130.4174.4-61.1-170.2-4.100110.8F127 R128 N129 E133F127-Q131 CarbonylContact C-O 3.51Å; F127-Q131 WeakPolarHBondContact CA-O 3.35Å; R128-Q131 PolarHBondContact N-O 2.63Å; R128-Q131 PolarHBondContact O-N 2.84Å; N129-Q131 PolarHBondContact O-N 3.46Å; N129-Q131 VanDerWaalsContact O-N 3.16Å; Q131-E133 PolarHBondContact O-N 3.31Å
132E97.9Very high97.3Very high93 Ų9370.2 Ų70.244%0.43538%0.382SS..EExtended strand (participates in β ladder)trans-66.1122.6-179.7-171.1169.6156.100110.5R125 W126 F127 T134R125-E132 WeakPolarHBondContact CD-OE1 3.11Å; R125-E132 IonicContact CZ-OE2 3.91Å; R125-E132 IonicContact NH1-OE2 2.73Å; R125-E132 PolarHBondContact NH1-OE2 2.48Å; W126-E132 WeakPolarHBondContact O-CA 3.25Å; F127-E132 HydrophobicContact CD1-CB 4.04Å; F127-E132 HydrophobicContact CE1-CB 3.61Å; F127-E132 HydrophobicContact CE1-CG 4.2Å; F127-E132 HydrophobicContact CE2-CG 4.37Å; F127-E132 HydrophobicContact CZ-CB 3.91Å; F127-E132 HydrophobicContact CZ-CG 3.99Å; E132-T134 HydrophobicContact CG-CG2 4.38Å
133E97.1Very high97.3Very high55 Ų5571.6 Ų71.626%0.25739%0.389SS..EExtended strand (participates in β ladder)trans-97.2123.4177.5-71.4-68.8-178.700109.7W126 R128 Q131 V137 L156W126-E133 HydrophobicContact CB-CB 4.23Å; W126-E133 PolarHBondContact O-N 3.37Å; R128-E133 HydrophobicContact CB-CG 3.63Å; Q131-E133 PolarHBondContact O-N 3.31Å; E133-V137 WeakPolarHBondContact O-CG2 3.39Å; E133-L156 HydrophobicContact CB-CD1 4.13Å
134T96.9Very high97.3Very high102 Ų10275.7 Ų75.763%0.62640%0.402SS*.  trans-120.9-21.2177.855.40000112.5E132E132-T134 HydrophobicContact CG-CG2 4.38Å
135T96.4Very high97.2Very high114 Ų11477 Ų7770%0.69941%0.408SS*.THydrogen-bonded Turntrans-79.8135.3177.1-58.80000109.3V137T135-V137 PolarHBondContact O-N 2.96Å
136G94.4Very high97.1Very high23 Ų2377.8 Ų77.824%0.23743%0.432CS..THydrogen-bonded Turntrans73.48.9-178.700000114.4E157G136-E157 PolarHBondContact O-N 3.27Å
137V97.9Very high97Very high50 Ų5082 Ų8230%0.30346%0.455SS..EExtended strand (participates in β ladder)trans-86.5126174.2179.50000110.4W126 E133 T135 V154 M155 L156W126-V137 HydrophobicContact CB-CG2 4.27Å; W126-V137 HydrophobicContact CG-CG2 4.49Å; E133-V137 WeakPolarHBondContact O-CG2 3.39Å; T135-V137 PolarHBondContact O-N 2.96Å; V137-V154 HydrophobicContact CG1-CG1 3.69Å; V137-M155 CarbonylContact C-O 3.55Å; V137-M155 VanDerWaalsContact CA-O 3.28Å; V137-M155 WeakPolarHBondContact CA-O 3.33Å; V137-L156 HydrophobicContact CG2-CD1 3.67Å
138V97.4Very high96.9Very high76 Ų7687.2 Ų87.246%0.46147%0.473SS..EExtended strand (participates in β ladder)trans-131.9140.3178.4-175.40000109.3M155V138-M155 HydrophobicContact CG1-CE 4.37Å; V138-M155 PolarHBondContact N-O 3.19Å; V138-M155 PolarHBondContact O-N 2.91Å
139S97.6Very high96.9Very high70 Ų7084.8 Ų84.849%0.4947%0.466SS..EExtended strand (participates in β ladder)trans-122.1152176.5620000112.6L153S139-L153 VanDerWaalsContact CA-O 3.28Å; S139-L153 WeakPolarHBondContact CA-O 3.07Å
140T97.3Very high97.1Very high33 Ų3381.7 Ų81.720%0.20245%0.448CS..PPolyproline II helixtrans-70.6159.5164.862.10000110.1L153 M155T140-L153 HydrophobicContact CG2-CB 3.87Å; T140-L153 HydrophobicContact CG2-CD1 4.25Å; T140-L153 HydrophobicContact CG2-CG 4.25Å; T140-L153 PolarHBondContact N-O 3.14Å; T140-L153 PolarHBondContact OG1-N 3.04Å; T140-L153 VanDerWaalsContact OG1-N 3.12Å; T140-M155 HydrophobicContact CG2-CE 4.24Å
141P97.9Very high97.3Very high111 Ų11177.5 Ų77.572%0.72142%0.424SS*.PPolyproline II helixtrans-53.2152.4157.8-21.833.6000110.3I143P141-I143 PolarHBondContact O-N 2.96Å
142L97.8Very high97.4Very high70 Ų7071.6 Ų71.637%0.36640%0.397SS..PPolyproline II helixtrans-64125.4172.2-174.573.3000109.7F117 A120 F150 I152F117-L142 HydrophobicContact CE2-CD1 4.11Å; F117-L142 HydrophobicContact CZ-CD1 3.62Å; A120-L142 HydrophobicContact CB-CD2 3.49Å; A120-L142 VanDerWaalsContact CB-CD2 3.49Å; L142-F150 HydrophobicContact CD1-CB 4.01Å; L142-F150 HydrophobicContact CD1-CD1 4.41Å; L142-F150 HydrophobicContact CD2-CD1 3.64Å; L142-F150 HydrophobicContact CD2-CE1 4.05Å; L142-F150 HydrophobicContact CD2-CG 4.22Å; L142-F150 HydrophobicContact CG-CB 4.35Å; L142-F150 HydrophobicContact CG-CD1 3.85Å; L142-F150 HydrophobicContact CG-CG 4.41Å; L142-I152 HydrophobicContact CD1-CB 4.25Å
143I98Very high97.4Very high67 Ų6769.9 Ų69.934%0.34439%0.39SS..EExtended strand (participates in β ladder)trans-98.9132.8-177.9-58.7165000108.8P141 F150 Q151P141-I143 PolarHBondContact O-N 2.96Å; I143-F150 VanDerWaalsContact O-CA 3.23Å; I143-F150 WeakPolarHBondContact O-CA 3.11Å; I143-F150 WeakPolarHBondContact O-CD1 3.49Å; I143-Q151 HydrophobicContact CB-CG 3.65Å; I143-Q151 HydrophobicContact CD1-CG 4.13Å; I143-Q151 HydrophobicContact CG1-CG 4.43Å; I143-Q151 HydrophobicContact CG2-CG 3.98Å; I143-Q151 PolarHBondContact N-O 2.92Å; I143-Q151 PolarHBondContact O-N 3.45Å
144R98Very high97.4Very high182 Ų18267.6 Ų67.669%0.68738%0.38SS*.EExtended strand (participates in β ladder)trans-98.5120.8173.2-177.1-173.6-64.1-90.4-0.2109F150R144-F150 HydrophobicContact CB-CD1 4.19Å; R144-F150 HydrophobicContact CB-CE1 3.99Å; R144-F150 HydrophobicContact CG-CE1 4.08Å
145N97.1Very high97.5Very high56 Ų5664.8 Ų64.830%0.29936%0.361SS..  trans-79.1-19.9-173.2-66.4-20.7000113.6D147 T149 Q151N145-D147 VanDerWaalsContact CB-OD1 3.28Å; N145-D147 WeakPolarHBondContact CB-OD1 3.34Å; N145-T149 PolarHBondContact N-O 3.34Å; N145-T149 VanDerWaalsContact N-O 3.1Å; N145-T149 PolarHBondContact ND2-OG1 2.79Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.35Å; N145-Q151 PolarHBondContact OD1-NE2 3.34Å
146G96.5Very high97.6Very high67 Ų6759.6 Ų59.669%0.69133%0.328SS*.SBendtrans91.8-2.7-179.200000114.5
147D96.7Very high97.7Very high90 Ų9063.5 Ų63.548%0.48134%0.341SS..SBendtrans-113.722.818066.4-7.8000112.8N145 T149N145-D147 VanDerWaalsContact CB-OD1 3.28Å; N145-D147 WeakPolarHBondContact CB-OD1 3.34Å; D147-T149 VanDerWaalsContact C-N 3.29Å; D147-T149 WeakPolarHBondContact OD1-CB 3.37Å; D147-T149 PolarHBondContact OD1-N 3.34Å; D147-T149 PolarHBondContact OD1-OG1 3.34Å
148W95.6Very high97.4Very high143 Ų14361.6 Ų61.654%0.54233%0.328SS..SBendtrans67.422.2-172.6-60.276.5000115.3T85 Y118T85-W148 HydrophobicContact CG2-CH2 3.78Å; T85-W148 HydrophobicContact CG2-CZ3 3.75Å; Y118-W148 WeakPolarHBondContact CB-O 3.48Å; Y118-W148 WeakPolarHBondContact CD2-O 3.38Å; Y118-W148 HydrophobicContact CE2-CE3 4.1Å
149T98.1Very high97.2Very high12 Ų1260.7 Ų60.77%0.07432%0.323CS..  trans-119164.7166.871.90000112.4F117 N145 D147F117-T149 CarbonylContact O-C 3.51Å; F117-T149 WeakPolarHBondContact O-CA 3.48Å; N145-T149 PolarHBondContact N-O 3.34Å; N145-T149 VanDerWaalsContact N-O 3.1Å; N145-T149 PolarHBondContact ND2-OG1 2.79Å; D147-T149 VanDerWaalsContact C-N 3.29Å; D147-T149 WeakPolarHBondContact OD1-CB 3.37Å; D147-T149 PolarHBondContact OD1-N 3.34Å; D147-T149 PolarHBondContact OD1-OG1 3.34Å
150F98.6Very high96.8Very high9 Ų957.5 Ų57.54%0.03930%0.301CS..EExtended strand (participates in β ladder)trans-124.7161.5176.2-64-88.8000110.7D116 F117 Y118 A120 L142 I143 R144D116-F150 PolarHBondContact N-O 3.43Å; D116-F150 VanDerWaalsContact N-O 3.09Å; F117-F150 VanDerWaalsContact CD1-O 3.26Å; F117-F150 WeakPolarHBondContact CD1-O 3.13Å; F117-F150 HydrophobicContact CD2-CB 4.15Å; F117-F150 HydrophobicContact CE1-CB 4.29Å; F117-F150 WeakPolarHBondContact CE1-O 3.43Å; F117-F150 HydrophobicContact CE2-CB 3.74Å; F117-F150 HydrophobicContact CZ-CB 3.82Å; F117-F150 PolarHBondContact N-O 3.09Å; F117-F150 PolarHBondContact O-N 2.88Å; Y118-F150 HydrophobicContact CD2-CD2 4.07Å; Y118-F150 AromaticContact CD2-CE2 3.63Å; Y118-F150 HydrophobicContact CD2-CE2 3.63Å; Y118-F150 AromaticContact CE2-CE2 3.93Å; Y118-F150 HydrophobicContact CE2-CE2 3.93Å; A120-F150 HydrophobicContact CB-CD1 4.26Å; A120-F150 HydrophobicContact CB-CD2 4.1Å; A120-F150 HydrophobicContact CB-CE1 3.94Å; A120-F150 HydrophobicContact CB-CE2 3.78Å; A120-F150 HydrophobicContact CB-CG 4.33Å; A120-F150 HydrophobicContact CB-CZ 3.7Å; L142-F150 HydrophobicContact CD1-CB 4.01Å; L142-F150 HydrophobicContact CD1-CD1 4.41Å; L142-F150 HydrophobicContact CD2-CD1 3.64Å; L142-F150 HydrophobicContact CD2-CE1 4.05Å; L142-F150 HydrophobicContact CD2-CG 4.22Å; L142-F150 HydrophobicContact CG-CB 4.35Å; L142-F150 HydrophobicContact CG-CD1 3.85Å; L142-F150 HydrophobicContact CG-CG 4.41Å; I143-F150 VanDerWaalsContact O-CA 3.23Å; I143-F150 WeakPolarHBondContact O-CA 3.11Å; I143-F150 WeakPolarHBondContact O-CD1 3.49Å; R144-F150 HydrophobicContact CB-CD1 4.19Å; R144-F150 HydrophobicContact CB-CE1 3.99Å; R144-F150 HydrophobicContact CG-CE1 4.08Å
151Q98.6Very high96.5Very high60 Ų6061 Ų6128%0.2832%0.315SS..EExtended strand (participates in β ladder)trans-143.9154.1169.864.1-176.3-7.300111.4V114 T115 I143 N145V114-Q151 CarbonylContact O-C 3.54Å; V114-Q151 VanDerWaalsContact O-CA 3.24Å; V114-Q151 WeakPolarHBondContact O-CA 3.24Å; T115-Q151 HydrophobicContact CG2-CB 4.09Å; I143-Q151 HydrophobicContact CB-CG 3.65Å; I143-Q151 HydrophobicContact CD1-CG 4.13Å; I143-Q151 HydrophobicContact CG1-CG 4.43Å; I143-Q151 HydrophobicContact CG2-CG 3.98Å; I143-Q151 PolarHBondContact N-O 2.92Å; I143-Q151 PolarHBondContact O-N 3.45Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.35Å; N145-Q151 PolarHBondContact OD1-NE2 3.34Å
152I98.7Very high96.2Very high21 Ų2166.6 Ų66.611%0.10832%0.322CS..EExtended strand (participates in β ladder)trans-147.5143174.9-170169000109.5V114 F117 I122 V124 L142 V154V114-I152 HydrophobicContact CB-CG2 3.97Å; V114-I152 PolarHBondContact N-O 3.19Å; V114-I152 PolarHBondContact O-N 3.3Å; F117-I152 HydrophobicContact CE1-CG2 4.14Å; F117-I152 HydrophobicContact CZ-CG2 4.12Å; I122-I152 HydrophobicContact CG2-CG2 4.26Å; V124-I152 HydrophobicContact CG2-CG2 4.36Å; L142-I152 HydrophobicContact CD1-CB 4.25Å; I152-V154 HydrophobicContact CD1-CG2 4.41Å; I152-V154 HydrophobicContact CG1-CG2 4.28Å
153L98.4Very high95.9Very high56 Ų5666.4 Ų66.429%0.29334%0.337SS..EExtended strand (participates in β ladder)trans-108.5128.8171-51.3179.4000108.6V111 S113 S139 T140V111-L153 HydrophobicContact CG1-CB 4.25Å; V111-L153 HydrophobicContact CG1-CD2 4.49Å; S113-L153 WeakPolarHBondContact OG-CD2 3.29Å; S139-L153 VanDerWaalsContact CA-O 3.28Å; S139-L153 WeakPolarHBondContact CA-O 3.07Å; T140-L153 HydrophobicContact CG2-CB 3.87Å; T140-L153 HydrophobicContact CG2-CD1 4.25Å; T140-L153 HydrophobicContact CG2-CG 4.25Å; T140-L153 PolarHBondContact N-O 3.14Å; T140-L153 PolarHBondContact OG1-N 3.04Å; T140-L153 VanDerWaalsContact OG1-N 3.12Å
154V98.4Very high95.7Very high7 Ų764.4 Ų64.44%0.04233%0.327CS..EExtended strand (participates in β ladder)trans-120.2114.7175.1-173.80000108.9C112 V124 W126 V137 I152C112-V154 WeakPolarHBondContact CB-O 3.03Å; C112-V154 PolarHBondContact N-O 2.71Å; C112-V154 PolarHBondContact O-N 3.39Å; V124-V154 HydrophobicContact CB-CB 4.42Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.8Å; V124-V154 HydrophobicContact CG1-CG1 4.2Å; V124-V154 HydrophobicContact CG1-CG2 3.64Å; V124-V154 HydrophobicContact CG2-CG2 4.24Å; W126-V154 PolarHBondContact NE1-O 3.28Å; W126-V154 VanDerWaalsContact NE1-O 3.11Å; V137-V154 HydrophobicContact CG1-CG1 3.69Å; I152-V154 HydrophobicContact CD1-CG2 4.41Å; I152-V154 HydrophobicContact CG1-CG2 4.28Å
155M98.2Very high95.6Very high44 Ų4458.2 Ų58.222%0.21731%0.309CS..EExtended strand (participates in β ladder)trans-105.9140.8-171.2-62.4158.8-77.200109.7L109 L110 V111 V137 V138 T140L109-M155 HydrophobicContact CD2-CB 4.46Å; L110-M155 CarbonylContact O-C 3.6Å; L110-M155 VanDerWaalsContact O-CA 3.25Å; L110-M155 WeakPolarHBondContact O-CA 3.28Å; V111-M155 HydrophobicContact CB-CG 4.43Å; V111-M155 HydrophobicContact CG1-CG 4.05Å; V111-M155 HydrophobicContact CG2-CG 4.09Å; V137-M155 CarbonylContact C-O 3.55Å; V137-M155 VanDerWaalsContact CA-O 3.28Å; V137-M155 WeakPolarHBondContact CA-O 3.33Å; V138-M155 HydrophobicContact CG1-CE 4.37Å; V138-M155 PolarHBondContact N-O 3.19Å; V138-M155 PolarHBondContact O-N 2.91Å; T140-M155 HydrophobicContact CG2-CE 4.24Å
156L98.1Very high95.6Very high4 Ų455.6 Ų55.62%0.02130%0.295CS..EExtended strand (participates in β ladder)trans-118.4122.9173.2174.467.4000109.4L109 L110 W126 E133 V137 M158 Y166L109-L156 WeakPolarHBondContact CA-O 2.99Å; L110-L156 PolarHBondContact N-O 3.09Å; L110-L156 PolarHBondContact O-N 3.5Å; W126-L156 HydrophobicContact CB-CD2 4.21Å; W126-L156 HydrophobicContact CD2-CB 3.98Å; W126-L156 HydrophobicContact CD2-CD2 4.15Å; W126-L156 HydrophobicContact CE3-CD2 4.25Å; W126-L156 HydrophobicContact CG-CB 3.91Å; W126-L156 HydrophobicContact CG-CD2 4.16Å; W126-L156 HydrophobicContact CG-CG 4.48Å; W126-L156 HydrophobicContact CZ2-CB 4.49Å; E133-L156 HydrophobicContact CB-CD1 4.13Å; V137-L156 HydrophobicContact CG2-CD1 3.67Å; L156-M158 PolarHBondContact O-N 3.18Å; L156-Y166 HydrophobicContact CD2-CD1 3.68Å; L156-Y166 HydrophobicContact CD2-CE1 3.95Å
157E96.7Very high95.7Very high105 Ų10553.1 Ų53.149%0.49127%0.266SS..EExtended strand (participates in β ladder)trans-67.2124.2165.1-72.1178.9-173.300109.9L109 G136L109-E157 HydrophobicContact CD2-CB 4.26Å; L109-E157 HydrophobicContact CD2-CG 3.46Å; L109-E157 VanDerWaalsContact CD2-CG 3.46Å; G136-E157 PolarHBondContact O-N 3.27Å
158M92.7Very high95.8Very high10 Ų1048.8 Ų48.85%0.04924%0.243CC..EExtended strand (participates in β ladder)trans-145.8160.6-17864.181.9146.500112.5H107 N108 L110 L156 P160 Y166 W183H107-M158 WeakPolarHBondContact CA-O 3.41Å; N108-M158 HydrophobicContact CB-SD 4.14Å; N108-M158 PolarHBondContact N-O 3.34Å; N108-M158 PolarHBondContact O-N 2.93Å; N108-M158 VanDerWaalsContact O-O 3.08Å; L110-M158 HydrophobicContact CB-CE 4.28Å; L110-M158 HydrophobicContact CB-CG 4.26Å; L110-M158 HydrophobicContact CD1-CE 4.29Å; L156-M158 PolarHBondContact O-N 3.18Å; M158-P160 HydrophobicContact CE-CB 3.98Å; M158-P160 HydrophobicContact CE-CG 4.16Å; M158-P160 HydrophobicContact SD-CB 3.75Å; M158-P160 WeakPolarHBondContact SD-CD 3.39Å; M158-P160 HydrophobicContact SD-CG 3.76Å; M158-Y166 HydrophobicContact CB-CE1 3.97Å; M158-Y166 HydrophobicContact CG-CE1 4.44Å; M158-W183 HydrophobicContact CE-CE3 4.34Å; M158-W183 HydrophobicContact CE-CH2 3.57Å; M158-W183 HydrophobicContact CE-CZ2 4.36Å; M158-W183 HydrophobicContact CE-CZ3 3.55Å
159T93.2Very high95.9Very high58 Ų5843.4 Ų43.436%0.35622%0.224SC..  trans-129.498.9169.8-62.30000105.9Q161T159-Q161 PolarHBondContact O-N 3.16Å
160P89.1Confident95.9Very high2 Ų242.9 Ų42.91%0.01322%0.22CC..  trans-70129.7-164.126.8-26.6000109.5E102 N105 H106 M158 W183E102-P160 HydrophobicContact CG-CG 4.23Å; N105-P160 PolarHBondContact N-O 3.47Å; H106-P160 WeakPolarHBondContact O-CD 3.29Å; M158-P160 HydrophobicContact CE-CB 3.98Å; M158-P160 HydrophobicContact CE-CG 4.16Å; M158-P160 HydrophobicContact SD-CB 3.75Å; M158-P160 WeakPolarHBondContact SD-CD 3.39Å; M158-P160 HydrophobicContact SD-CG 3.76Å; P160-W183 HydrophobicContact CB-CH2 4.45Å
161Q91.1Very high95.9Very high108 Ų10845.4 Ų45.451%0.50523%0.233SC..  trans-108.1152171.3-58.5-174.79.800109.5T159 G163 D164T159-Q161 PolarHBondContact O-N 3.16Å; Q161-G163 PolarHBondContact O-N 2.98Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.39Å; Q161-D164 PolarHBondContact N-OD2 3.41Å; Q161-D164 WeakPolarHBondContact O-CB 3.09Å; Q161-D164 PolarHBondContact O-N 3.33Å; Q161-D164 VanDerWaalsContact O-N 3.12Å
162R90.8Very high95.9Very high228 Ų22843.1 Ų43.186%0.8622%0.222SC*.THydrogen-bonded Turntrans-60.8124.7177.1176.7179.6-87.6-167.9-6.5109.6
163G91.3Very high95.9Very high66 Ų6644.5 Ų44.568%0.6823%0.232SC*.THydrogen-bonded Turntrans92.1-1.5178.500000114.4Q161Q161-G163 PolarHBondContact O-N 2.98Å
164D93.7Very high95.9Very high25 Ų2542.8 Ų42.813%0.13423%0.225CC..  trans-65139.2164.5-74-34.5000110.2R128 N129 Q161 Y166R128-D164 IonicContact CZ-OD1 2.63Å; R128-D164 VanDerWaalsContact CZ-OD1 3.3Å; R128-D164 IonicContact CZ-OD2 3.3Å; R128-D164 IonicContact NE-OD1 3.56Å; R128-D164 PolarHBondContact NE-OD1 3.32Å; R128-D164 IonicContact NE-OD2 2.94Å; R128-D164 IonicContact NH2-OD1 3.08Å; R128-D164 PolarHBondContact NH2-OD1 2.94Å; R128-D164 IonicContact NH2-OD2 2.82Å; R128-D164 PolarHBondContact NH2-OD2 2.98Å; N129-D164 PolarHBondContact ND2-OD1 3.4Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.39Å; Q161-D164 PolarHBondContact N-OD2 3.41Å; Q161-D164 WeakPolarHBondContact O-CB 3.09Å; Q161-D164 PolarHBondContact O-N 3.33Å; Q161-D164 VanDerWaalsContact O-N 3.12Å; D164-Y166 HydrophobicContact CB-CD2 4.14Å; D164-Y166 HydrophobicContact CB-CE2 3.41Å; D164-Y166 VanDerWaalsContact CB-CE2 3.41Å; D164-Y166 PolarHBondContact OD2-OH 2.96Å; D164-Y166 VanDerWaalsContact OD2-OH 3.04Å
165V96.2Very high95.8Very high51 Ų5143.8 Ų43.831%0.30923%0.23SC..  trans-120.3122.7170.3179.60000107.8R128 N129 E182R128-V165 WeakPolarHBondContact CA-O 3.43Å; N129-V165 PolarHBondContact N-O 3.02Å; N129-V165 PolarHBondContact OD1-N 3.25Å; V165-E182 HydrophobicContact CG1-CG 3.36Å
166Y97Very high95.8Very high2 Ų250.6 Ų50.61%0.00826%0.261CS..EExtended strand (participates in β ladder)trans-107.4136.8178.8-64.6-93000109.9L110 F127 R128 L156 M158 D164 E182 W183L110-Y166 HydrophobicContact CD2-CD1 4.39Å; L110-Y166 HydrophobicContact CD2-CD2 4.48Å; L110-Y166 HydrophobicContact CD2-CG 3.9Å; F127-Y166 CarbonylContact O-C 3.56Å; F127-Y166 WeakPolarHBondContact O-CA 3.42Å; R128-Y166 HydrophobicContact CB-CD1 4.18Å; R128-Y166 HydrophobicContact CB-CE1 4.16Å; R128-Y166 HydrophobicContact CG-CD1 4.21Å; R128-Y166 HydrophobicContact CG-CE1 3.86Å; L156-Y166 HydrophobicContact CD2-CD1 3.68Å; L156-Y166 HydrophobicContact CD2-CE1 3.95Å; M158-Y166 HydrophobicContact CB-CE1 3.97Å; M158-Y166 HydrophobicContact CG-CE1 4.44Å; D164-Y166 HydrophobicContact CB-CD2 4.14Å; D164-Y166 HydrophobicContact CB-CE2 3.41Å; D164-Y166 VanDerWaalsContact CB-CE2 3.41Å; D164-Y166 PolarHBondContact OD2-OH 2.96Å; D164-Y166 VanDerWaalsContact OD2-OH 3.04Å; Y166-E182 CarbonylContact O-C 3.59Å; Y166-E182 WeakPolarHBondContact O-CA 3.23Å; Y166-W183 AromaticContact CD2-CE3 3.66Å; Y166-W183 HydrophobicContact CD2-CE3 3.66Å; Y166-W183 AromaticContact CD2-CZ3 3.74Å; Y166-W183 HydrophobicContact CD2-CZ3 3.74Å; Y166-W183 HydrophobicContact CE2-CE3 4.43Å; Y166-W183 HydrophobicContact CE2-CZ3 4.06Å; Y166-W183 HydrophobicContact CG-CE3 4.32Å; Y166-W183 PolarHBondContact N-O 3.42Å; Y166-W183 PolarHBondContact O-N 3.15Å
167T98.2Very high95.8Very high14 Ų1456.4 Ų56.49%0.08629%0.292CS..EExtended strand (participates in β ladder)trans-130.9127.9-176.3-0.40000111W126 F127 I180 V181 E182W126-T167 CarbonylContact C-O 3.53Å; W126-T167 WeakPolarHBondContact CA-O 3.33Å; W126-T167 VanDerWaalsContact CE3-O 3.28Å; F127-T167 PolarHBondContact N-O 2.62Å; F127-T167 PolarHBondContact O-N 2.03Å; T167-I180 HydrophobicContact CG2-CG2 3.34Å; T167-V181 CarbonylContact C-O 3.51Å; T167-V181 VanDerWaalsContact CA-O 3.31Å; T167-V181 WeakPolarHBondContact CA-O 3.18Å; T167-V181 WeakPolarHBondContact CG2-O 3.47Å; T167-E182 HydrophobicContact CG2-CB 4.16Å; T167-E182 HydrophobicContact CG2-CG 4.5Å
168C98.5Very high95.8Very high0 Ų054.2 Ų54.20%029%0.287CS..EExtended strand (participates in β ladder)trans-95.7120.4168.3-175.10000109.6I96 C112 V124 W126 I180 V181I96-C168 HydrophobicContact CD1-CB 3.62Å; I96-C168 HydrophobicContact CG1-CB 3.98Å; C112-C168 HydrophobicContact CB-CB 3.64Å; C112-C168 WeakPolarHBondContact CB-SG 3.44Å; C112-C168 WeakPolarHBondContact SG-CB 3.29Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.11Å; V124-C168 VanDerWaalsContact CG1-SG 3.58Å; W126-C168 HydrophobicContact CE3-CB 4.29Å; W126-C168 HydrophobicContact CH2-CB 4.08Å; W126-C168 HydrophobicContact CZ2-CB 4.47Å; W126-C168 HydrophobicContact CZ3-CB 3.98Å; C168-I180 WeakPolarHBondContact O-CA 3.4Å; C168-V181 PolarHBondContact N-O 3.23Å; C168-V181 PolarHBondContact O-N 2.92Å
169H98.5Very high96.1Very high30 Ų3055.9 Ų55.914%0.13930%0.296CS..EExtended strand (participates in β ladder)trans-109117.4-177.8-172.2-178.8000109.7V124 R125 F127 P178 I179V124-H169 CarbonylContact C-O 3.57Å; V124-H169 WeakPolarHBondContact CA-O 3.3Å; R125-H169 HydrophobicContact CB-CB 4.45Å; R125-H169 PolarHBondContact N-O 2.58Å; R125-H169 PolarHBondContact NH2-CE1 2.85Å; R125-H169 PolarHBondContact O-N 2.87Å; F127-H169 HydrophobicContact CD2-CB 3.9Å; F127-H169 HydrophobicContact CE2-CB 3.7Å; F127-H169 AromaticContact CE2-ND1 3.58Å; F127-H169 AromaticContact CZ-ND1 4Å; H169-P178 WeakPolarHBondContact CD2-CB 3.47Å; H169-P178 WeakPolarHBondContact NE2-CB 3.4Å; H169-P178 VanDerWaalsContact NE2-CG 3.3Å; H169-P178 WeakPolarHBondContact NE2-CG 3.36Å; H169-I179 WeakPolarHBondContact CA-O 3.29Å
170V98.8Very high96.3Very high0 Ų058.3 Ų58.30%031%0.306CS..EExtended strand (participates in β ladder)trans-116.9116.1-175.5-178.20000110.5P92 V94 V114 I122 K123 V124 P178 I179P92-V170 HydrophobicContact CG-CG1 3.96Å; V94-V170 HydrophobicContact CG1-CG2 4Å; V94-V170 HydrophobicContact CG2-CB 4.11Å; V94-V170 HydrophobicContact CG2-CG1 4.36Å; V94-V170 HydrophobicContact CG2-CG2 3.73Å; V114-V170 HydrophobicContact CG1-CG1 4.06Å; V114-V170 HydrophobicContact CG2-CG2 3.87Å; I122-V170 HydrophobicContact CD1-CG1 3.84Å; I122-V170 HydrophobicContact CG1-CG1 4.08Å; K123-V170 WeakPolarHBondContact O-CA 3.36Å; V124-V170 HydrophobicContact CG1-CG2 4.24Å; V124-V170 HydrophobicContact CG2-CG1 4.46Å; V124-V170 HydrophobicContact CG2-CG2 4.28Å; V170-P178 WeakPolarHBondContact O-CA 3.34Å; V170-P178 WeakPolarHBondContact O-CB 3.19Å; V170-I179 HydrophobicContact CB-CB 4.4Å; V170-I179 PolarHBondContact N-O 3.5Å; V170-I179 PolarHBondContact O-N 3.24Å
171E98.8Very high96.7Very high63 Ų6360 Ų6029%0.29432%0.316SS..EExtended strand (participates in β ladder)trans-103.3128.6170.4-63.3169.6-12300109.2K123 R125 P178K123-E171 HydrophobicContact CB-CB 4.23Å; K123-E171 WeakPolarHBondContact CE-OE1 3.28Å; K123-E171 PolarHBondContact N-O 3.36Å; K123-E171 IonicContact NZ-OE1 3.87Å; K123-E171 PolarHBondContact NZ-OE1 2.94Å; K123-E171 IonicContact NZ-OE2 2.85Å; K123-E171 PolarHBondContact O-N 3.35Å; R125-E171 IonicContact CZ-OE1 3.4Å; R125-E171 IonicContact NE-OE1 3.51Å; R125-E171 PolarHBondContact NE-OE1 3.08Å; R125-E171 IonicContact NH2-OE1 2.8Å; R125-E171 PolarHBondContact NH2-OE1 3.06Å; E171-P178 HydrophobicContact CG-CB 4.15Å; E171-P178 HydrophobicContact CG-CG 4.04Å
172H98.7Very high97Very high11 Ų1161.5 Ų61.55%0.05132%0.323CS..  trans-149.8145.3179.8-178.5-101.8000110.1V90 P92 F117 Y118 P119 Q121 I122 S174 L175V90-H172 PolarHBondContact O-CE1 3.5Å; V90-H172 VanDerWaalsContact O-CE1 3.25Å; P92-H172 HydrophobicContact CG-CB 4.29Å; F117-H172 AromaticContact CD2-CD2 3.85Å; F117-H172 AromaticContact CD2-NE2 3.65Å; Y118-H172 VanDerWaalsContact C-CE1 3.42Å; Y118-H172 PolarHBondContact O-CE1 3.11Å; P119-H172 PolarHBondContact O-NE2 3.41Å; Q121-H172 PolarHBondContact O-CD2 2.86Å; I122-H172 HydrophobicContact CD1-CB 4.42Å; I122-H172 HydrophobicContact CG1-CB 4.24Å; H172-S174 PolarHBondContact CE1-OG 3.45Å; H172-S174 VanDerWaalsContact ND1-CB 3.34Å; H172-S174 WeakPolarHBondContact ND1-CB 3.46Å; H172-S174 PolarHBondContact ND1-N 3.16Å; H172-S174 PolarHBondContact ND1-OG 3.1Å; H172-S174 PolarHBondContact O-N 2.93Å; H172-S174 VanDerWaalsContact O-N 3.08Å; H172-L175 HydrophobicContact CB-CD1 3.96Å; H172-L175 HydrophobicContact CB-CG 4.26Å; H172-L175 WeakPolarHBondContact O-CB 3.38Å; H172-L175 PolarHBondContact O-N 2.99Å
173P97.6Very high97.1Very high51 Ų5154.7 Ų54.733%0.33130%0.297SS..THydrogen-bonded Turntrans-68-10.3-173.9-20.332.5000115.8P119 Q121 L175P119-P173 HydrophobicContact CG-CG 4.36Å; Q121-P173 HydrophobicContact CG-CG 4.19Å; Q121-P173 WeakPolarHBondContact O-CD 3.46Å; P173-L175 VanDerWaalsContact C-N 3.27Å
174S97.8Very high97.4Very high20 Ų2054.1 Ų54.114%0.1428%0.278CS..THydrogen-bonded Turntrans-77.2-19.3170.769.60000112.3V90 E91 H172V90-S174 PolarHBondContact O-OG 2.87Å; E91-S174 VanDerWaalsContact CA-OG 3.24Å; E91-S174 WeakPolarHBondContact CA-OG 3.47Å; E91-S174 WeakPolarHBondContact CG-OG 3.05Å; H172-S174 PolarHBondContact CE1-OG 3.45Å; H172-S174 VanDerWaalsContact ND1-CB 3.34Å; H172-S174 WeakPolarHBondContact ND1-CB 3.46Å; H172-S174 PolarHBondContact ND1-N 3.16Å; H172-S174 PolarHBondContact ND1-OG 3.1Å; H172-S174 PolarHBondContact O-N 2.93Å; H172-S174 VanDerWaalsContact O-N 3.08Å
175L98.1Very high97.6Very high27 Ų2755.6 Ų55.614%0.14129%0.285CS..  trans-96137.2-171.7-60.5172.1000110.3E91 P92 H172 P173 N177 I179E91-L175 HydrophobicContact CB-CD2 3.98Å; E91-L175 HydrophobicContact CG-CD2 3.69Å; P92-L175 HydrophobicContact CG-CD1 4.16Å; H172-L175 HydrophobicContact CB-CD1 3.96Å; H172-L175 HydrophobicContact CB-CG 4.26Å; H172-L175 WeakPolarHBondContact O-CB 3.38Å; H172-L175 PolarHBondContact O-N 2.99Å; P173-L175 VanDerWaalsContact C-N 3.27Å; L175-N177 WeakPolarHBondContact CB-O 3.47Å; L175-I179 HydrophobicContact CD1-CB 4.47Å; L175-I179 HydrophobicContact CD1-CD1 3.94Å; L175-I179 HydrophobicContact CD1-CG1 3.84Å; L175-I179 HydrophobicContact CD2-CD1 3.84Å; L175-I179 HydrophobicContact CD2-CG1 4.06Å
176Q96.9Very high97.7Very high188 Ų18855.9 Ų55.988%0.87928%0.284SS*.SBendtrans-76.4-38.9169.3-65.9-177.87.600111.6
177N97.8Very high97.7Very high125 Ų12559.1 Ų59.167%0.66830%0.3SS*.SBendtrans-126.5147.3175.9-61.9-63.9000108.9L175L175-N177 WeakPolarHBondContact CB-O 3.47Å
178P97.7Very high97.7Very high59 Ų5961.9 Ų61.938%0.38331%0.314SS..  trans-60.7148.5178.4-2133000112.8H169 V170 E171H169-P178 WeakPolarHBondContact CD2-CB 3.47Å; H169-P178 WeakPolarHBondContact NE2-CB 3.4Å; H169-P178 VanDerWaalsContact NE2-CG 3.3Å; H169-P178 WeakPolarHBondContact NE2-CG 3.36Å; V170-P178 WeakPolarHBondContact O-CA 3.34Å; V170-P178 WeakPolarHBondContact O-CB 3.19Å; E171-P178 HydrophobicContact CG-CB 4.15Å; E171-P178 HydrophobicContact CG-CG 4.04Å
179I98.3Very high97.6Very high45 Ų4566 Ų6623%0.23133%0.334CS..EExtended strand (participates in β ladder)trans-82.6131.3169.3-68.5171000108.2P92 V94 H169 V170 L175 V181P92-I179 HydrophobicContact CG-CD1 4.17Å; V94-I179 HydrophobicContact CB-CG2 3.94Å; V94-I179 HydrophobicContact CG2-CB 4.23Å; V94-I179 HydrophobicContact CG2-CD1 4.17Å; V94-I179 HydrophobicContact CG2-CG2 3.74Å; H169-I179 WeakPolarHBondContact CA-O 3.29Å; V170-I179 HydrophobicContact CB-CB 4.4Å; V170-I179 PolarHBondContact N-O 3.5Å; V170-I179 PolarHBondContact O-N 3.24Å; L175-I179 HydrophobicContact CD1-CB 4.47Å; L175-I179 HydrophobicContact CD1-CD1 3.94Å; L175-I179 HydrophobicContact CD1-CG1 3.84Å; L175-I179 HydrophobicContact CD2-CD1 3.84Å; L175-I179 HydrophobicContact CD2-CG1 4.06Å; I179-V181 HydrophobicContact CG2-CG2 3.85Å
180I98.1Very high97.6Very high110 Ų11068.6 Ų68.656%0.56435%0.348SS*.EExtended strand (participates in β ladder)trans-123.2116.5176.4-58.5175.2000106.7T167 C168T167-I180 HydrophobicContact CG2-CG2 3.34Å; C168-I180 WeakPolarHBondContact O-CA 3.4Å
181V98.1Very high97.5Very high37 Ų3773.8 Ų73.822%0.22438%0.375CS..EExtended strand (participates in β ladder)trans-113.4129.2174.9-177.20000108V94 I96 T167 C168 I179V94-V181 HydrophobicContact CB-CG2 3.79Å; V94-V181 HydrophobicContact CG1-CB 4.21Å; V94-V181 HydrophobicContact CG1-CG2 3.59Å; I96-V181 HydrophobicContact CB-CG1 4.46Å; I96-V181 HydrophobicContact CD1-CB 3.91Å; I96-V181 HydrophobicContact CD1-CG1 3.81Å; I96-V181 WeakPolarHBondContact CD1-O 3.42Å; I96-V181 HydrophobicContact CG1-CB 4.19Å; I96-V181 HydrophobicContact CG1-CG1 3.87Å; T167-V181 CarbonylContact C-O 3.51Å; T167-V181 VanDerWaalsContact CA-O 3.31Å; T167-V181 WeakPolarHBondContact CA-O 3.18Å; T167-V181 WeakPolarHBondContact CG2-O 3.47Å; C168-V181 PolarHBondContact N-O 3.23Å; C168-V181 PolarHBondContact O-N 2.92Å; I179-V181 HydrophobicContact CG2-CG2 3.85Å
182E97Very high97.4Very high139 Ų13974.8 Ų74.865%0.6538%0.382SS*.EExtended strand (participates in β ladder)trans-98.3145.9178.5-169.4175.8112.600110.3V165 Y166 T167V165-E182 HydrophobicContact CG1-CG 3.36Å; Y166-E182 CarbonylContact O-C 3.59Å; Y166-E182 WeakPolarHBondContact O-CA 3.23Å; T167-E182 HydrophobicContact CG2-CB 4.16Å; T167-E182 HydrophobicContact CG2-CG 4.5Å
183W92.6Very high97.3Very high85 Ų8580.5 Ų80.532%0.32241%0.412SS..  trans-131.30169.5179.989.8000109.8I96 E102 L110 M158 P160 Y166I96-W183 HydrophobicContact CB-CB 4.15Å; I96-W183 HydrophobicContact CD1-CB 4.18Å; I96-W183 HydrophobicContact CG2-CB 3.57Å; I96-W183 HydrophobicContact CG2-CG 3.82Å; E102-W183 VanDerWaalsContact CD-CH2 3.47Å; E102-W183 HydrophobicContact CG-CH2 4.12Å; E102-W183 HydrophobicContact CG-CZ2 4.26Å; E102-W183 WeakPolarHBondContact OE1-CH2 3.3Å; E102-W183 WeakPolarHBondContact OE2-CZ2 3.42Å; L110-W183 HydrophobicContact CD1-CD2 3.59Å; L110-W183 HydrophobicContact CD1-CE3 4.03Å; L110-W183 HydrophobicContact CD1-CG 3.79Å; L110-W183 HydrophobicContact CD1-CZ2 4.38Å; L110-W183 HydrophobicContact CD2-CB 4.16Å; L110-W183 HydrophobicContact CD2-CD2 4.04Å; L110-W183 HydrophobicContact CD2-CE3 3.87Å; L110-W183 HydrophobicContact CD2-CG 4.17Å; L110-W183 HydrophobicContact CG-CD2 4.49Å; M158-W183 HydrophobicContact CE-CE3 4.34Å; M158-W183 HydrophobicContact CE-CH2 3.57Å; M158-W183 HydrophobicContact CE-CZ2 4.36Å; M158-W183 HydrophobicContact CE-CZ3 3.55Å; P160-W183 HydrophobicContact CB-CH2 4.45Å; Y166-W183 AromaticContact CD2-CE3 3.66Å; Y166-W183 HydrophobicContact CD2-CE3 3.66Å; Y166-W183 AromaticContact CD2-CZ3 3.74Å; Y166-W183 HydrophobicContact CD2-CZ3 3.74Å; Y166-W183 HydrophobicContact CE2-CE3 4.43Å; Y166-W183 HydrophobicContact CE2-CZ3 4.06Å; Y166-W183 HydrophobicContact CG-CE3 4.32Å; Y166-W183 PolarHBondContact N-O 3.42Å; Y166-W183 PolarHBondContact O-N 3.15Å

Retrieved 183 of 183 residues in 106.3 ms (Link to these results)

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