A0A5K4F612_SCHMA Loading...

Histone-lysine N-methyltransferase NSD3

AlphaFold DB , UniProt , Accession A0A5K4F612, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 1,380 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
1M29Very low65.4Low221 Ų22184.4 Ų84.4100%1.08946%0.463SS*.  0131.10-59.9-43-176.500109.3
2P37.6Very low67.7Low84 Ų8480.7 Ų80.755%0.54544%0.442SS..PPolyproline II helixtrans-68.5135.7160.928.9-27.9000108.6F45P2-F45 HydrophobicContact CB-CE2 4.27Å; P2-F45 HydrophobicContact CG-CE2 3.97Å; P2-F45 HydrophobicContact CG-CZ 3.84Å
3S45.9Very low69.7Low107 Ų10775.5 Ų75.575%0.74841%0.414SS*.PPolyproline II helixtrans-68.7140.9172.846.70000110.2S5S3-S5 PolarHBondContact O-N 3.48Å
4I53.8Low71.6Confident80 Ų8070.6 Ų70.641%0.4139%0.386SS..PPolyproline II helixtrans-58.3130.7160.5-58.4168000106.3V38I4-V38 HydrophobicContact CD1-CG1 4.14Å
5S63.6Low73.1Confident44 Ų4465.9 Ų65.931%0.30836%0.361SS..PPolyproline II helixtrans-84.3144.9175.6780000110.6S3 D7 Y8S3-S5 PolarHBondContact O-N 3.48Å; S5-D7 WeakPolarHBondContact CB-OD2 3.5Å; S5-D7 PolarHBondContact O-N 2.94Å; S5-D7 PolarHBondContact OG-OD2 2.92Å; S5-Y8 PolarHBondContact O-N 3.2Å; S5-Y8 WeakPolarHBondContact OG-CD2 3.49Å; S5-Y8 WeakPolarHBondContact OG-CE2 3.48Å
6D62.9Low74.5Confident131 Ų13161.8 Ų61.870%0.70134%0.338SS*.G310 helixtrans-64.5-8.2-175.4-68.7-61.6000114Y8 Q9D6-Y8 VanDerWaalsContact C-N 3.3Å; D6-Y8 PolarHBondContact O-N 3Å; D6-Q9 WeakPolarHBondContact O-CG 3.26Å; D6-Q9 PolarHBondContact OD1-NE2 3.4Å
7D74.7Confident75.5Confident104 Ų10459.4 Ų59.456%0.55632%0.324SS*.G310 helixtrans-71.2-20.3179.6-38.9-84.6000113.7S5 N12 F14S5-D7 WeakPolarHBondContact CB-OD2 3.5Å; S5-D7 PolarHBondContact O-N 2.94Å; S5-D7 PolarHBondContact OG-OD2 2.92Å; D7-N12 PolarHBondContact O-OD1 3.47Å; D7-F14 VanDerWaalsContact O-CZ 3.25Å; D7-F14 WeakPolarHBondContact O-CZ 3.3Å
8Y85.3Confident76.3Confident40 Ų4059.2 Ų59.216%0.15732%0.324CS..G310 helixtrans-113.236.6-169.1-59.2-86.7000113.8S5 D6 F14 Y37 Y47 A63 L66S5-Y8 PolarHBondContact O-N 3.2Å; S5-Y8 WeakPolarHBondContact OG-CD2 3.49Å; S5-Y8 WeakPolarHBondContact OG-CE2 3.48Å; D6-Y8 VanDerWaalsContact C-N 3.3Å; D6-Y8 PolarHBondContact O-N 3Å; Y8-F14 HydrophobicContact CD1-CE1 4.03Å; Y8-F14 HydrophobicContact CD1-CE2 4.06Å; Y8-F14 AromaticContact CD1-CZ 3.47Å; Y8-F14 HydrophobicContact CD1-CZ 3.47Å; Y8-F14 VanDerWaalsContact CD1-CZ 3.47Å; Y8-F14 AromaticContact CE1-CE1 3.77Å; Y8-F14 HydrophobicContact CE1-CE1 3.77Å; Y8-F14 AromaticContact CE1-CZ 3.71Å; Y8-F14 HydrophobicContact CE1-CZ 3.71Å; Y8-F14 HydrophobicContact CG-CZ 4.23Å; Y8-Y37 WeakPolarHBondContact O-CE2 3.42Å; Y8-Y47 VanDerWaalsContact CB-CE1 3.48Å; Y8-Y47 AromaticContact CD1-CD2 3.9Å; Y8-Y47 HydrophobicContact CD1-CD2 3.9Å; Y8-Y47 AromaticContact CD1-CE2 3.69Å; Y8-Y47 HydrophobicContact CD1-CE2 3.69Å; Y8-Y47 HydrophobicContact CD1-CG 4.4Å; Y8-Y47 HydrophobicContact CD2-CE2 4.11Å; Y8-Y47 AromaticContact CD2-CZ 3.82Å; Y8-Y47 HydrophobicContact CE1-CD2 4.41Å; Y8-Y47 HydrophobicContact CE1-CE2 4.08Å; Y8-Y47 HydrophobicContact CE2-CE2 4.47Å; Y8-Y47 HydrophobicContact CG-CD1 4.47Å; Y8-Y47 HydrophobicContact CG-CD2 4.25Å; Y8-Y47 AromaticContact CG-CE1 3.98Å; Y8-Y47 HydrophobicContact CG-CE1 3.98Å; Y8-Y47 AromaticContact CG-CE2 3.71Å; Y8-Y47 HydrophobicContact CG-CE2 3.71Å; Y8-Y47 AromaticContact CG-CZ 3.55Å; Y8-A63 HydrophobicContact CE1-CB 4.42Å; Y8-L66 HydrophobicContact CD1-CD1 3.87Å; Y8-L66 HydrophobicContact CE1-CB 4.27Å; Y8-L66 HydrophobicContact CE1-CD1 3.72Å
9Q87.5Confident76.6Confident93 Ų9359.6 Ų59.644%0.43534%0.343SS..  trans-77.9157.1178-621807.600112.5D6 G11 N12 V28D6-Q9 WeakPolarHBondContact O-CG 3.26Å; D6-Q9 PolarHBondContact OD1-NE2 3.4Å; Q9-G11 PolarHBondContact O-N 3.22Å; Q9-N12 WeakPolarHBondContact CA-OD1 3.46Å; Q9-N12 WeakPolarHBondContact CB-OD1 3.34Å; Q9-N12 PolarHBondContact N-OD1 3.02Å; Q9-N12 VanDerWaalsContact O-CB 3.32Å; Q9-N12 WeakPolarHBondContact O-CB 3.49Å; Q9-N12 VanDerWaalsContact O-CG 3.25Å; Q9-N12 PolarHBondContact O-N 3.23Å; Q9-N12 PolarHBondContact O-OD1 2.78Å; Q9-V28 WeakPolarHBondContact O-CB 3.37Å
10V89Confident76.7Confident24 Ų2462.1 Ų62.115%0.14537%0.365CS..THydrogen-bonded Turntrans-56.7132.9176.4177.40000110.3V28 Y37 V122 I126V10-V28 WeakPolarHBondContact CA-O 3.36Å; V10-Y37 HydrophobicContact CG2-CD1 3.41Å; V10-Y37 VanDerWaalsContact CG2-CD1 3.41Å; V10-Y37 HydrophobicContact CG2-CD2 4.06Å; V10-Y37 HydrophobicContact CG2-CE1 3.71Å; V10-Y37 HydrophobicContact CG2-CE2 4.31Å; V10-Y37 HydrophobicContact CG2-CG 3.6Å; V10-V122 WeakPolarHBondContact O-CG1 3.29Å; V10-I126 HydrophobicContact CG1-CD1 3.88Å; V10-I126 HydrophobicContact CG1-CG1 4.31Å
11G89.8Confident76.9Confident0 Ų063.1 Ų63.10%037%0.366CS..THydrogen-bonded Turntrans87.5-7.4-175.300000115.3Q9 V28 R125Q9-G11 PolarHBondContact O-N 3.22Å; G11-V28 PolarHBondContact N-O 3.02Å; G11-R125 WeakPolarHBondContact O-CD 3.29Å; G11-R125 PolarHBondContact O-NH1 3.5Å
12N93.1Very high79.7Confident40 Ų4053.1 Ų53.121%0.21432%0.318CS..  trans-69.2138.4167.5-60.1151.2000110.4D7 Q9 F14 M27 V28D7-N12 PolarHBondContact O-OD1 3.47Å; Q9-N12 WeakPolarHBondContact CA-OD1 3.46Å; Q9-N12 WeakPolarHBondContact CB-OD1 3.34Å; Q9-N12 PolarHBondContact N-OD1 3.02Å; Q9-N12 VanDerWaalsContact O-CB 3.32Å; Q9-N12 WeakPolarHBondContact O-CB 3.49Å; Q9-N12 VanDerWaalsContact O-CG 3.25Å; Q9-N12 PolarHBondContact O-N 3.23Å; Q9-N12 PolarHBondContact O-OD1 2.78Å; N12-F14 HydrophobicContact CB-CD2 4.47Å; N12-F14 HydrophobicContact CB-CE2 3.8Å; N12-M27 WeakPolarHBondContact O-CA 3.08Å; N12-V28 PolarHBondContact O-N 3.31Å
13I94.4Very high82.3Confident14 Ų1449.8 Ų49.87%0.07229%0.294CS..EExtended strand (participates in β ladder)trans-102.5134.8-179.8-51.2173000109.5C26 L52 F69 A114 A117 M118I13-C26 CarbonylContact C-O 3.57Å; I13-C26 WeakPolarHBondContact CA-O 3.34Å; I13-C26 WeakPolarHBondContact CG2-O 3.44Å; I13-L52 HydrophobicContact CG2-CD1 4.11Å; I13-F69 HydrophobicContact CB-CB 3.86Å; I13-F69 HydrophobicContact CB-CG 4.4Å; I13-F69 HydrophobicContact CG2-CB 3.49Å; I13-F69 VanDerWaalsContact CG2-CB 3.49Å; I13-F69 HydrophobicContact CG2-CD1 4.12Å; I13-F69 HydrophobicContact CG2-CD2 4.17Å; I13-F69 HydrophobicContact CG2-CG 3.67Å; I13-F69 WeakPolarHBondContact O-CB 3.31Å; I13-F69 PolarHBondContact O-N 3.23Å; I13-A114 HydrophobicContact CG2-CB 4.46Å; I13-A117 HydrophobicContact CD1-CB 3.65Å; I13-M118 HydrophobicContact CD1-CB 4.41Å
14F95.6Very high84.5Confident6 Ų646.2 Ų46.23%0.02626%0.264CS..EExtended strand (participates in β ladder)trans-130.9158.1177-68-94.2000110.9D7 Y8 N12 P25 C26 V28 L66 I67 P68D7-F14 VanDerWaalsContact O-CZ 3.25Å; D7-F14 WeakPolarHBondContact O-CZ 3.3Å; Y8-F14 HydrophobicContact CD1-CE1 4.03Å; Y8-F14 HydrophobicContact CD1-CE2 4.06Å; Y8-F14 AromaticContact CD1-CZ 3.47Å; Y8-F14 HydrophobicContact CD1-CZ 3.47Å; Y8-F14 VanDerWaalsContact CD1-CZ 3.47Å; Y8-F14 AromaticContact CE1-CE1 3.77Å; Y8-F14 HydrophobicContact CE1-CE1 3.77Å; Y8-F14 AromaticContact CE1-CZ 3.71Å; Y8-F14 HydrophobicContact CE1-CZ 3.71Å; Y8-F14 HydrophobicContact CG-CZ 4.23Å; N12-F14 HydrophobicContact CB-CD2 4.47Å; N12-F14 HydrophobicContact CB-CE2 3.8Å; F14-P25 CarbonylContact O-C 3.43Å; F14-P25 WeakPolarHBondContact O-CA 3.47Å; F14-C26 PolarHBondContact N-O 3.3Å; F14-C26 PolarHBondContact O-N 2.66Å; F14-C26 PolarHBondContact O-SG 2.86Å; F14-V28 HydrophobicContact CD2-CG2 3.88Å; F14-V28 HydrophobicContact CE2-CG2 3.69Å; F14-L66 HydrophobicContact CB-CB 4.33Å; F14-L66 HydrophobicContact CB-CD2 3.94Å; F14-L66 HydrophobicContact CD1-CB 3.74Å; F14-L66 HydrophobicContact CE1-CB 4.26Å; F14-L66 HydrophobicContact CG-CB 4.16Å; F14-L66 HydrophobicContact CG-CD2 4.29Å; F14-I67 CarbonylContact C-O 3.58Å; F14-I67 VanDerWaalsContact CA-O 3.26Å; F14-I67 WeakPolarHBondContact CA-O 3.32Å; F14-P68 HydrophobicContact CE1-CG 4.24Å
15W94.7Very high86.5Confident1 Ų142.4 Ų42.40%0.00424%0.244CC..EExtended strand (participates in β ladder)trans-81.7124.2151.1-63.994.6000108.6W23 L66 I67 F69 K72 F75 W111W15-W23 HydrophobicContact CB-CE3 3.96Å; W15-W23 HydrophobicContact CE3-CB 4.16Å; W15-L66 CarbonylContact O-C 3.48Å; W15-L66 WeakPolarHBondContact O-CA 3.49Å; W15-I67 HydrophobicContact CB-CB 4.37Å; W15-I67 PolarHBondContact N-O 3.17Å; W15-I67 PolarHBondContact O-N 2.87Å; W15-F69 AromaticContact CD1-CD2 3.74Å; W15-F69 AromaticContact CD2-CD2 3.99Å; W15-F69 HydrophobicContact CD2-CD2 3.99Å; W15-F69 HydrophobicContact CD2-CE2 4.23Å; W15-F69 AromaticContact CE2-CD2 3.47Å; W15-F69 VanDerWaalsContact CE2-CD2 3.47Å; W15-F69 AromaticContact CE2-CE2 3.48Å; W15-F69 VanDerWaalsContact CE2-CE2 3.48Å; W15-F69 HydrophobicContact CG-CD2 4.16Å; W15-F69 HydrophobicContact CH2-CE2 4.08Å; W15-F69 AromaticContact CZ2-CD2 3.93Å; W15-F69 HydrophobicContact CZ2-CD2 3.93Å; W15-F69 AromaticContact CZ2-CE2 3.4Å; W15-F69 HydrophobicContact CZ2-CE2 3.4Å; W15-F69 VanDerWaalsContact CZ2-CE2 3.4Å; W15-F69 HydrophobicContact CZ2-CZ 4.3Å; W15-F69 AromaticContact NE1-CD2 3.28Å; W15-F69 VanDerWaalsContact NE1-CD2 3.28Å; W15-F69 AromaticContact NE1-CE2 3.7Å; W15-K72 HydrophobicContact CH2-CD 3.96Å; W15-K72 HydrophobicContact CZ2-CD 4.31Å; W15-F75 HydrophobicContact CB-CD2 4.31Å; W15-F75 HydrophobicContact CB-CE2 4.06Å; W15-F75 AromaticContact CD1-CD2 3.47Å; W15-F75 VanDerWaalsContact CD1-CD2 3.47Å; W15-F75 HydrophobicContact CD2-CD1 4.36Å; W15-F75 AromaticContact CD2-CD2 3.76Å; W15-F75 HydrophobicContact CD2-CD2 3.76Å; W15-F75 HydrophobicContact CD2-CE2 4.01Å; W15-F75 AromaticContact CD2-CG 3.96Å; W15-F75 HydrophobicContact CD2-CG 3.96Å; W15-F75 HydrophobicContact CD2-CZ 4.42Å; W15-F75 AromaticContact CE2-CD2 3.7Å; W15-F75 AromaticContact CE2-CG 3.53Å; W15-F75 AromaticContact CG-CD2 3.61Å; W15-F75 HydrophobicContact CG-CD2 3.61Å; W15-F75 AromaticContact CG-CE2 3.8Å; W15-F75 HydrophobicContact CG-CE2 3.8Å; W15-F75 HydrophobicContact CG-CG 4.28Å; W15-F75 HydrophobicContact CH2-CD1 4.28Å; W15-F75 HydrophobicContact CH2-CG 4.48Å; W15-F75 HydrophobicContact CZ2-CB 3.81Å; W15-F75 HydrophobicContact CZ2-CD1 4.06Å; W15-F75 HydrophobicContact CZ2-CD2 4.45Å; W15-F75 AromaticContact CZ2-CG 3.83Å; W15-F75 HydrophobicContact CZ2-CG 3.83Å; W15-F75 AromaticContact NE1-CD2 3.51Å; W15-F75 AromaticContact NE1-CG 3.62Å; W15-W111 HydrophobicContact CH2-CB 3.63Å; W15-W111 HydrophobicContact CH2-CG 4.24Å; W15-W111 HydrophobicContact CZ2-CB 4.39Å; W15-W111 HydrophobicContact CZ3-CB 4.28Å
16A94.6Very high87.9Confident0 Ų040.3 Ų40.30%023%0.23CC..EExtended strand (participates in β ladder)trans-107.6144.917500000112.3W23 W24 C26 F51 V61 N65 L66A16-W23 WeakPolarHBondContact O-CA 3.39Å; A16-W24 PolarHBondContact N-O 3.45Å; A16-W24 PolarHBondContact O-N 2.98Å; A16-C26 HydrophobicContact CB-CB 4.47Å; A16-C26 WeakPolarHBondContact CB-SG 3.36Å; A16-F51 HydrophobicContact CB-CE1 3.92Å; A16-F51 HydrophobicContact CB-CZ 4.37Å; A16-V61 HydrophobicContact CB-CG1 4.29Å; A16-V61 HydrophobicContact CB-CG2 4.39Å; A16-N65 CarbonylContact C-O 3.53Å; A16-N65 WeakPolarHBondContact CA-O 3.49Å; A16-L66 HydrophobicContact CB-CD2 3.75Å
17K92.4Very high89.5Confident21 Ų2134.1 Ų34.19%0.09120%0.197CC..  trans-109.5112.9170.8-171.672.9172.188.80110.5G19 H21 W23 N65 K94 S97K17-G19 PolarHBondContact NZ-O 3.41Å; K17-H21 PolarHBondContact NZ-O 3.19Å; K17-W23 HydrophobicContact CB-CD2 3.92Å; K17-W23 HydrophobicContact CB-CE3 3.8Å; K17-W23 HydrophobicContact CB-CH2 3.77Å; K17-W23 HydrophobicContact CB-CZ2 3.87Å; K17-W23 HydrophobicContact CB-CZ3 3.73Å; K17-W23 HydrophobicContact CD-CD2 4.13Å; K17-W23 HydrophobicContact CD-CG 4.19Å; K17-W23 HydrophobicContact CD-CZ2 4.48Å; K17-W23 HydrophobicContact CG-CZ2 4.31Å; K17-N65 HydrophobicContact CB-CB 4.21Å; K17-N65 PolarHBondContact N-O 3.2Å; K17-K94 WeakPolarHBondContact CE-O 3.41Å; K17-S97 VanDerWaalsContact CE-OG 3.27Å; K17-S97 WeakPolarHBondContact CE-OG 3.37Å
18V89Confident90.3Very high55 Ų5529.1 Ų29.133%0.33317%0.17SC..  trans-122.9122.5175.5177.80000110S20 H21 F51 A59 V61V18-S20 PolarHBondContact O-N 3.48Å; V18-H21 WeakPolarHBondContact O-CB 3.45Å; V18-H21 PolarHBondContact O-N 3.26Å; V18-H21 VanDerWaalsContact O-N 3.16Å; V18-F51 HydrophobicContact CG2-CZ 3.86Å; V18-A59 HydrophobicContact CG2-CB 4.17Å; V18-V61 HydrophobicContact CG2-CG2 3.76Å
19G83.1Confident90.6Very high67 Ų6727.9 Ų27.969%0.69117%0.165SC*.THydrogen-bonded Turntrans50.3-133.417800000113.8K17K17-G19 PolarHBondContact NZ-O 3.41Å
20S78.5Confident90.6Very high110 Ų11026.4 Ų26.477%0.76916%0.158SC*.THydrogen-bonded Turntrans-81.5-7.9178.550.60000114.7V18V18-S20 PolarHBondContact O-N 3.48Å
21H80.4Confident90.4Very high83 Ų8325.3 Ų25.338%0.38415%0.152SC..SBendtrans-66.5152-177.8-67.7-126.7000110.7K17 V18K17-H21 PolarHBondContact NZ-O 3.19Å; V18-H21 WeakPolarHBondContact O-CB 3.45Å; V18-H21 PolarHBondContact O-N 3.26Å; V18-H21 VanDerWaalsContact O-N 3.16Å
22P87Confident89.6Confident12 Ų1229.4 Ų29.48%0.07818%0.178CC..PPolyproline II helixtrans-60165.3167.730.5-37.5000110.4W24 W107P22-W24 HydrophobicContact CG-CE3 4.06Å; P22-W24 HydrophobicContact CG-CZ3 4.25Å; P22-W24 PolarHBondContact O-N 3.34Å; P22-W107 HydrophobicContact CG-CG 4.41Å
23W91.9Very high88.3Confident13 Ų1331.7 Ų31.75%0.04919%0.19CC..PPolyproline II helixtrans-56.5126.4168.7-70.988.6000109.8W15 A16 K17 N65 I67 F75 K94 F95 W107W15-W23 HydrophobicContact CB-CE3 3.96Å; W15-W23 HydrophobicContact CE3-CB 4.16Å; A16-W23 WeakPolarHBondContact O-CA 3.39Å; K17-W23 HydrophobicContact CB-CD2 3.92Å; K17-W23 HydrophobicContact CB-CE3 3.8Å; K17-W23 HydrophobicContact CB-CH2 3.77Å; K17-W23 HydrophobicContact CB-CZ2 3.87Å; K17-W23 HydrophobicContact CB-CZ3 3.73Å; K17-W23 HydrophobicContact CD-CD2 4.13Å; K17-W23 HydrophobicContact CD-CG 4.19Å; K17-W23 HydrophobicContact CD-CZ2 4.48Å; K17-W23 HydrophobicContact CG-CZ2 4.31Å; W23-N65 WeakPolarHBondContact CZ3-O 3.47Å; W23-I67 HydrophobicContact CD2-CD1 4.3Å; W23-I67 HydrophobicContact CE3-CD1 3.96Å; W23-I67 HydrophobicContact CE3-CG1 4.47Å; W23-I67 HydrophobicContact CH2-CD1 3.41Å; W23-I67 VanDerWaalsContact CH2-CD1 3.41Å; W23-I67 HydrophobicContact CH2-CG1 3.84Å; W23-I67 HydrophobicContact CZ2-CD1 3.79Å; W23-I67 HydrophobicContact CZ3-CB 4.46Å; W23-I67 HydrophobicContact CZ3-CD1 3.5Å; W23-I67 HydrophobicContact CZ3-CG1 3.73Å; W23-F75 HydrophobicContact CB-CE1 4.21Å; W23-F75 HydrophobicContact CB-CE2 4.13Å; W23-F75 HydrophobicContact CB-CZ 3.47Å; W23-F75 VanDerWaalsContact CB-CZ 3.47Å; W23-F75 AromaticContact CD1-CZ 3.8Å; W23-F75 HydrophobicContact CD2-CE2 4.34Å; W23-F75 HydrophobicContact CD2-CZ 4.23Å; W23-F75 HydrophobicContact CG-CE2 4.1Å; W23-F75 AromaticContact CG-CZ 3.55Å; W23-F75 HydrophobicContact CG-CZ 3.55Å; W23-K94 HydrophobicContact CZ2-CB 4.47Å; W23-K94 PolarHBondContact NE1-O 3.39Å; W23-F95 HydrophobicContact CZ2-CD1 4.39Å; W23-F95 AromaticContact CZ2-CE1 3.75Å; W23-F95 HydrophobicContact CZ2-CE1 3.75Å; W23-F95 HydrophobicContact CZ2-CZ 4.12Å; W23-F95 AromaticContact NE1-CD1 3.83Å; W23-W107 PolarHBondContact O-NE1 3.43Å
24W93.1Very high86.9Confident32 Ų3233 Ų3312%0.12121%0.207CC..EExtended strand (participates in β ladder)trans-125.9134.1-171.3-154.2-70.6000109.7A16 P22 F51 L52 I106 W107 S110A16-W24 PolarHBondContact N-O 3.45Å; A16-W24 PolarHBondContact O-N 2.98Å; P22-W24 HydrophobicContact CG-CE3 4.06Å; P22-W24 HydrophobicContact CG-CZ3 4.25Å; P22-W24 PolarHBondContact O-N 3.34Å; W24-F51 HydrophobicContact CB-CD1 3.89Å; W24-F51 HydrophobicContact CB-CE1 3.95Å; W24-F51 AromaticContact CD1-CD1 3.61Å; W24-F51 AromaticContact CG-CD1 3.94Å; W24-F51 HydrophobicContact CG-CD1 3.94Å; W24-F51 HydrophobicContact CG-CE1 4.44Å; W24-L52 PolarHBondContact NE1-O 2.89Å; W24-I106 HydrophobicContact CH2-CB 4.42Å; W24-I106 HydrophobicContact CH2-CG2 4.22Å; W24-I106 HydrophobicContact CZ2-CG2 3.97Å; W24-W107 AromaticContact CD2-CD1 3.92Å; W24-W107 AromaticContact CE3-CD1 3.58Å; W24-W107 HydrophobicContact CE3-CG 4.46Å; W24-W107 HydrophobicContact CH2-CB 3.87Å; W24-W107 HydrophobicContact CZ2-CB 4.45Å; W24-W107 HydrophobicContact CZ3-CB 3.98Å; W24-W107 AromaticContact CZ3-CD1 3.78Å; W24-W107 HydrophobicContact CZ3-CG 4.25Å; W24-S110 VanDerWaalsContact NE1-CB 3.32Å
25P94.9Very high85.3Confident0 Ų039 Ų390%024%0.24CC..EExtended strand (participates in β ladder)trans-70.9136.8179.629.6-35.8000111.6F14 L52 F69 S110 W111 A114F14-P25 CarbonylContact O-C 3.43Å; F14-P25 WeakPolarHBondContact O-CA 3.47Å; P25-L52 HydrophobicContact CB-CD1 4.48Å; P25-L52 HydrophobicContact CG-CB 4.45Å; P25-L52 PolarHBondContact O-N 2.86Å; P25-F69 HydrophobicContact CB-CD2 4.05Å; P25-F69 HydrophobicContact CB-CE2 3.92Å; P25-S110 WeakPolarHBondContact CD-OG 3.43Å; P25-S110 VanDerWaalsContact CG-C 3.46Å; P25-S110 WeakPolarHBondContact CG-O 3.44Å; P25-W111 HydrophobicContact CG-CB 4.27Å; P25-A114 HydrophobicContact CB-CB 3.58Å; P25-A114 HydrophobicContact CG-CB 4.06Å
26C94.9Very high84.5Confident0 Ų040.5 Ų40.50%025%0.251CS..EExtended strand (participates in β ladder)trans-144.2156-179.266.40000111.3I13 F14 A16 V49 Q50 F51I13-C26 CarbonylContact C-O 3.57Å; I13-C26 WeakPolarHBondContact CA-O 3.34Å; I13-C26 WeakPolarHBondContact CG2-O 3.44Å; F14-C26 PolarHBondContact N-O 3.3Å; F14-C26 PolarHBondContact O-N 2.66Å; F14-C26 PolarHBondContact O-SG 2.86Å; A16-C26 HydrophobicContact CB-CB 4.47Å; A16-C26 WeakPolarHBondContact CB-SG 3.36Å; C26-V49 HydrophobicContact CB-CB 3.89Å; C26-V49 HydrophobicContact CB-CG2 3.87Å; C26-Q50 CarbonylContact C-O 3.57Å; C26-Q50 VanDerWaalsContact CA-O 3.26Å; C26-Q50 WeakPolarHBondContact CA-O 3.43Å; C26-Q50 WeakPolarHBondContact CB-O 3.38Å; C26-F51 HydrophobicContact CB-CD1 3.75Å; C26-F51 HydrophobicContact CB-CE1 4.06Å; C26-F51 HydrophobicContact CB-CG 4.33Å
27M94.6Very high84.2Confident1 Ų143.2 Ų43.21%0.00526%0.261CS..EExtended strand (participates in β ladder)trans-108.7134.2172.3175.3169.553.200109.2N12 Y29 V49 Q50 R125 I126 F129N12-M27 WeakPolarHBondContact O-CA 3.08Å; M27-Y29 HydrophobicContact CE-CD2 3.68Å; M27-Y29 HydrophobicContact CE-CE2 3.83Å; M27-Y29 HydrophobicContact CG-CD2 4.38Å; M27-Y29 PolarHBondContact O-N 3.03Å; M27-Y29 HydrophobicContact SD-CD2 4.29Å; M27-V49 CarbonylContact O-C 3.55Å; M27-V49 WeakPolarHBondContact O-CA 3.48Å; M27-Q50 PolarHBondContact N-O 3.07Å; M27-Q50 PolarHBondContact O-N 3.24Å; M27-R125 HydrophobicContact SD-CG 3.74Å; M27-I126 HydrophobicContact SD-CG1 4.41Å; M27-F129 HydrophobicContact CE-CB 3.85Å
28V93.5Very high84.1Confident0 Ų043.3 Ų43.30%026%0.264CS..EExtended strand (participates in β ladder)trans-61.8126.7168.6179.40000108Q9 V10 G11 N12 F14 Y37 V49Q9-V28 WeakPolarHBondContact O-CB 3.37Å; V10-V28 WeakPolarHBondContact CA-O 3.36Å; G11-V28 PolarHBondContact N-O 3.02Å; N12-V28 PolarHBondContact O-N 3.31Å; F14-V28 HydrophobicContact CD2-CG2 3.88Å; F14-V28 HydrophobicContact CE2-CG2 3.69Å; V28-Y37 HydrophobicContact CG1-CD2 3.7Å; V28-Y37 HydrophobicContact CG1-CE2 4.39Å; V28-Y37 HydrophobicContact CG1-CG 4.35Å; V28-V49 HydrophobicContact CG2-CG1 4.35Å
29Y91.6Very high83.8Confident13 Ų1344.6 Ų44.65%0.05127%0.265CS..  trans-148.6156.3-171.4-148-95000111.5M27 Y37 H48 Q50 I126 G130 I132 V134M27-Y29 HydrophobicContact CE-CD2 3.68Å; M27-Y29 HydrophobicContact CE-CE2 3.83Å; M27-Y29 HydrophobicContact CG-CD2 4.38Å; M27-Y29 PolarHBondContact O-N 3.03Å; M27-Y29 HydrophobicContact SD-CD2 4.29Å; Y29-Y37 WeakPolarHBondContact O-CB 3.41Å; Y29-H48 PolarHBondContact N-O 2.91Å; Y29-H48 PolarHBondContact O-ND1 3.06Å; Y29-H48 VanDerWaalsContact O-O 3.11Å; Y29-Q50 HydrophobicContact CG-CB 4.49Å; Y29-I126 HydrophobicContact CE2-CB 4.4Å; Y29-I126 HydrophobicContact CE2-CG1 4.38Å; Y29-I126 HydrophobicContact CE2-CG2 3.97Å; Y29-I126 PolarHBondContact OH-O 3.01Å; Y29-G130 VanDerWaalsContact OH-CA 3.32Å; Y29-G130 WeakPolarHBondContact OH-CA 3.4Å; Y29-I132 HydrophobicContact CD1-CD1 4.17Å; Y29-I132 HydrophobicContact CE1-CB 4.13Å; Y29-I132 HydrophobicContact CE1-CD1 4.49Å; Y29-V134 HydrophobicContact CE1-CG2 4.1Å
30H86.6Confident83.7Confident62 Ų6247.6 Ų47.629%0.28726%0.261SS..  trans-58145.7174.9-66.6-87.8000112.1H48 I132 V134H30-H48 PolarHBondContact O-CE1 3.38Å; H30-H48 PolarHBondContact O-ND1 2.93Å; H30-H48 VanDerWaalsContact O-ND1 3.12Å; H30-I132 VanDerWaalsContact O-CD1 3.3Å; H30-I132 WeakPolarHBondContact O-CD1 3.22Å; H30-V134 HydrophobicContact CB-CG2 3.76Å
31S84Confident83.4Confident1 Ų149 Ų491%0.00725%0.253CS..  trans-67.3153.6170.252.20000111.3D33 G34 S36S31-D33 WeakPolarHBondContact CB-OD1 3.45Å; S31-D33 PolarHBondContact O-N 3.31Å; S31-D33 PolarHBondContact OG-OD1 3.39Å; S31-G34 PolarHBondContact O-N 2.65Å; S31-S36 WeakPolarHBondContact CB-O 3.32Å; S31-S36 PolarHBondContact OG-N 2.85Å; S31-S36 PolarHBondContact OG-O 3.31Å
32P72.7Confident83.2Confident87 Ų8748.1 Ų48.157%0.56527%0.267SS*.THydrogen-bonded Turntrans-72-14.5-17929.3-35.6000114.3G34 I132P32-G34 VanDerWaalsContact C-N 3.32Å; P32-I132 HydrophobicContact CB-CD1 4.38Å
33D67.4Low82.6Confident87 Ų8759.9 Ų59.947%0.46531%0.31SS..THydrogen-bonded Turntrans-77.3-17.8168.350.330.7000112.1S31 D35 K39S31-D33 WeakPolarHBondContact CB-OD1 3.45Å; S31-D33 PolarHBondContact O-N 3.31Å; S31-D33 PolarHBondContact OG-OD1 3.39Å; D33-D35 VanDerWaalsContact C-N 3.3Å; D33-D35 PolarHBondContact O-N 3.02Å; D33-D35 PolarHBondContact OD1-N 2.87Å; D33-K39 IonicContact OD2-NZ 3.21Å
34G64.7Low81.8Confident41 Ų4162 Ų6242%0.42333%0.326SS..SBendtrans86.4-13.9179.700000115S31 P32S31-G34 PolarHBondContact O-N 2.65Å; P32-G34 VanDerWaalsContact C-N 3.32Å
35D62.7Low81.3Confident132 Ų13262.6 Ų62.671%0.70633%0.33SS*.SBendtrans-67.2-44-166.1-70.4-41.3000114.6D33D33-D35 VanDerWaalsContact C-N 3.3Å; D33-D35 PolarHBondContact O-N 3.02Å; D33-D35 PolarHBondContact OD1-N 2.87Å
36S77.8Confident81.1Confident34 Ų3464 Ų6424%0.23834%0.337CS..  trans-170147.5-176-1760000113S31 V38 W60S31-S36 WeakPolarHBondContact CB-O 3.32Å; S31-S36 PolarHBondContact OG-N 2.85Å; S31-S36 PolarHBondContact OG-O 3.31Å; S36-V38 WeakPolarHBondContact CB-O 3.07Å; S36-V38 PolarHBondContact OG-N 3.23Å; S36-V38 PolarHBondContact OG-O 3.35Å; S36-W60 VanDerWaalsContact O-CH2 3.31Å; S36-W60 WeakPolarHBondContact O-CH2 3.37Å
37Y87.4Confident81Confident57 Ų5764.2 Ų64.222%0.22434%0.338CS..SBendtrans-88.60.7166.866.2-88000113.6Y8 V10 V28 Y29 Y47 H48Y8-Y37 WeakPolarHBondContact O-CE2 3.42Å; V10-Y37 HydrophobicContact CG2-CD1 3.41Å; V10-Y37 VanDerWaalsContact CG2-CD1 3.41Å; V10-Y37 HydrophobicContact CG2-CD2 4.06Å; V10-Y37 HydrophobicContact CG2-CE1 3.71Å; V10-Y37 HydrophobicContact CG2-CE2 4.31Å; V10-Y37 HydrophobicContact CG2-CG 3.6Å; V28-Y37 HydrophobicContact CG1-CD2 3.7Å; V28-Y37 HydrophobicContact CG1-CE2 4.39Å; V28-Y37 HydrophobicContact CG1-CG 4.35Å; Y29-Y37 WeakPolarHBondContact O-CB 3.41Å; Y37-Y47 CarbonylContact O-C 3.58Å; Y37-Y47 VanDerWaalsContact O-CA 3.31Å; Y37-Y47 WeakPolarHBondContact O-CA 3.39Å; Y37-H48 PolarHBondContact O-N 3.31Å
38V89.5Confident80.9Confident23 Ų2364.5 Ų64.514%0.13934%0.339CS..EExtended strand (participates in β ladder)trans-136.6137.3179.564.30000111.9I4 S36 F45 I46 Y47I4-V38 HydrophobicContact CD1-CG1 4.14Å; S36-V38 WeakPolarHBondContact CB-O 3.07Å; S36-V38 PolarHBondContact OG-N 3.23Å; S36-V38 PolarHBondContact OG-O 3.35Å; V38-F45 HydrophobicContact CG2-CB 4.17Å; V38-F45 HydrophobicContact CG2-CD1 3.96Å; V38-F45 HydrophobicContact CG2-CG 4.32Å; V38-I46 WeakPolarHBondContact CA-O 3.33Å; V38-Y47 HydrophobicContact CB-CD1 4.01Å; V38-Y47 HydrophobicContact CB-CE1 4.16Å; V38-Y47 HydrophobicContact CG2-CD1 3.84Å; V38-Y47 HydrophobicContact CG2-CE1 3.65Å
39K84.2Confident81Confident82 Ų8264.5 Ų64.536%0.35734%0.339SS..EExtended strand (participates in β ladder)trans-132.5145.6173.9-72.9177.1-176.5176.60109.8D33 I46 W60D33-K39 IonicContact OD2-NZ 3.21Å; K39-I46 HydrophobicContact CB-CD1 4.26Å; K39-I46 HydrophobicContact CB-CG1 3.95Å; K39-I46 PolarHBondContact N-O 3.23Å; K39-I46 WeakPolarHBondContact O-CG1 3.47Å; K39-I46 PolarHBondContact O-N 3.28Å; K39-W60 HydrophobicContact CB-CE3 4.3Å; K39-W60 HydrophobicContact CB-CH2 4.29Å; K39-W60 HydrophobicContact CB-CZ3 3.87Å; K39-W60 HydrophobicContact CD-CE3 4.43Å; K39-W60 HydrophobicContact CD-CH2 3.49Å; K39-W60 VanDerWaalsContact CD-CH2 3.49Å; K39-W60 HydrophobicContact CD-CZ2 3.6Å; K39-W60 HydrophobicContact CD-CZ3 3.93Å; K39-W60 VanDerWaalsContact CE-CZ2 3.48Å; K39-W60 HydrophobicContact CG-CE3 4.42Å; K39-W60 HydrophobicContact CG-CH2 3.56Å; K39-W60 HydrophobicContact CG-CZ2 4.22Å; K39-W60 HydrophobicContact CG-CZ3 3.68Å
40E80.5Confident81Confident129 Ų12964 Ų6460%0.60334%0.337SS*.EExtended strand (participates in β ladder)trans-84.1140.7176.3-173.4169.6-152.700110.6
41K71.8Confident81.4Confident139 Ų13961.9 Ų61.960%0.60433%0.327SS*.EExtended strand (participates in β ladder)trans-142.191.9178.7-171.1172.6-177.6174.60109.9R43 S44 I46K41-R43 PolarHBondContact O-N 3.4Å; K41-S44 CarbonylContact C-O 3.57Å; K41-S44 WeakPolarHBondContact CA-O 3.34Å; K41-S44 PolarHBondContact N-O 2.94Å; K41-S44 PolarHBondContact O-N 3.18Å; K41-S44 PolarHBondContact O-OG 2.98Å; K41-I46 HydrophobicContact CB-CD1 4.44Å; K41-I46 HydrophobicContact CB-CG2 4.31Å; K41-I46 HydrophobicContact CD-CD1 4.31Å; K41-I46 HydrophobicContact CD-CG2 4.18Å
42G75.8Confident81.8Confident66 Ų6661.9 Ų61.968%0.6833%0.327SS*.THydrogen-bonded Turntrans63.1-128.6-172.700000110.4S44G42-S44 VanDerWaalsContact C-N 3.25Å; G42-S44 PolarHBondContact O-N 2.8Å
43R74.7Confident82.4Confident259 Ų25958 Ų5898%0.97730%0.303SS*.THydrogen-bonded Turntrans-87.324176.9-58.9-177.3-177.5169.71.1113.7K41K41-R43 PolarHBondContact O-N 3.4Å
44S75.3Confident83.1Confident56 Ų5657.5 Ų57.539%0.39230%0.304SS..EExtended strand (participates in β ladder)trans-145.6151.5-171.167.60000112.8K41 G42K41-S44 CarbonylContact C-O 3.57Å; K41-S44 WeakPolarHBondContact CA-O 3.34Å; K41-S44 PolarHBondContact N-O 2.94Å; K41-S44 PolarHBondContact O-N 3.18Å; K41-S44 PolarHBondContact O-OG 2.98Å; G42-S44 VanDerWaalsContact C-N 3.25Å; G42-S44 PolarHBondContact O-N 2.8Å
45F82.9Confident83.6Confident45 Ų4560.2 Ų60.220%0.19731%0.308CS..EExtended strand (participates in β ladder)trans-95.3145.2175-63.3-68.3000112P2 V38 Y47P2-F45 HydrophobicContact CB-CE2 4.27Å; P2-F45 HydrophobicContact CG-CE2 3.97Å; P2-F45 HydrophobicContact CG-CZ 3.84Å; V38-F45 HydrophobicContact CG2-CB 4.17Å; V38-F45 HydrophobicContact CG2-CD1 3.96Å; V38-F45 HydrophobicContact CG2-CG 4.32Å; F45-Y47 HydrophobicContact CB-CE2 4.04Å
46I90Very high84.3Confident30 Ų3057 Ų5715%0.15429%0.293CS..EExtended strand (participates in β ladder)trans-117.6134.916657.8177.4000109.1V38 K39 K41 W60 V61V38-I46 WeakPolarHBondContact CA-O 3.33Å; K39-I46 HydrophobicContact CB-CD1 4.26Å; K39-I46 HydrophobicContact CB-CG1 3.95Å; K39-I46 PolarHBondContact N-O 3.23Å; K39-I46 WeakPolarHBondContact O-CG1 3.47Å; K39-I46 PolarHBondContact O-N 3.28Å; K41-I46 HydrophobicContact CB-CD1 4.44Å; K41-I46 HydrophobicContact CB-CG2 4.31Å; K41-I46 HydrophobicContact CD-CD1 4.31Å; K41-I46 HydrophobicContact CD-CG2 4.18Å; I46-W60 HydrophobicContact CB-CE3 4.49Å; I46-W60 HydrophobicContact CD1-CB 4.13Å; I46-W60 HydrophobicContact CD1-CE3 4.29Å; I46-W60 HydrophobicContact CG1-CE3 3.99Å; I46-V61 WeakPolarHBondContact CA-O 3.39Å
47Y93.2Very high84.7Confident5 Ų560.3 Ų60.32%0.0231%0.305CS..EExtended strand (participates in β ladder)trans-109.9139.4-177.3-58.4-82.8000110.2Y8 Y37 V38 F45 W60 V61 A63 L66Y8-Y47 VanDerWaalsContact CB-CE1 3.48Å; Y8-Y47 AromaticContact CD1-CD2 3.9Å; Y8-Y47 HydrophobicContact CD1-CD2 3.9Å; Y8-Y47 AromaticContact CD1-CE2 3.69Å; Y8-Y47 HydrophobicContact CD1-CE2 3.69Å; Y8-Y47 HydrophobicContact CD1-CG 4.4Å; Y8-Y47 HydrophobicContact CD2-CE2 4.11Å; Y8-Y47 AromaticContact CD2-CZ 3.82Å; Y8-Y47 HydrophobicContact CE1-CD2 4.41Å; Y8-Y47 HydrophobicContact CE1-CE2 4.08Å; Y8-Y47 HydrophobicContact CE2-CE2 4.47Å; Y8-Y47 HydrophobicContact CG-CD1 4.47Å; Y8-Y47 HydrophobicContact CG-CD2 4.25Å; Y8-Y47 AromaticContact CG-CE1 3.98Å; Y8-Y47 HydrophobicContact CG-CE1 3.98Å; Y8-Y47 AromaticContact CG-CE2 3.71Å; Y8-Y47 HydrophobicContact CG-CE2 3.71Å; Y8-Y47 AromaticContact CG-CZ 3.55Å; Y37-Y47 CarbonylContact O-C 3.58Å; Y37-Y47 VanDerWaalsContact O-CA 3.31Å; Y37-Y47 WeakPolarHBondContact O-CA 3.39Å; V38-Y47 HydrophobicContact CB-CD1 4.01Å; V38-Y47 HydrophobicContact CB-CE1 4.16Å; V38-Y47 HydrophobicContact CG2-CD1 3.84Å; V38-Y47 HydrophobicContact CG2-CE1 3.65Å; F45-Y47 HydrophobicContact CB-CE2 4.04Å; Y47-W60 CarbonylContact O-C 3.59Å; Y47-W60 WeakPolarHBondContact O-CA 3.44Å; Y47-V61 PolarHBondContact N-O 3.46Å; Y47-V61 PolarHBondContact O-N 3.49Å; Y47-A63 HydrophobicContact CE2-CB 4.25Å; Y47-L66 HydrophobicContact CD2-CD1 4.03Å
48H93.3Very high84.8Confident6 Ų662.2 Ų62.23%0.02831%0.312CS..EExtended strand (participates in β ladder)trans-80125.1172.4-178.1-92.8000109.5Y29 H30 Y37 A59 W60Y29-H48 PolarHBondContact N-O 2.91Å; Y29-H48 PolarHBondContact O-ND1 3.06Å; Y29-H48 VanDerWaalsContact O-O 3.11Å; H30-H48 PolarHBondContact O-CE1 3.38Å; H30-H48 PolarHBondContact O-ND1 2.93Å; H30-H48 VanDerWaalsContact O-ND1 3.12Å; Y37-H48 PolarHBondContact O-N 3.31Å; H48-A59 WeakPolarHBondContact CA-O 3.22Å; H48-W60 HydrophobicContact CB-CD2 4.09Å; H48-W60 HydrophobicContact CB-CE3 3.96Å; H48-W60 HydrophobicContact CB-CH2 3.77Å; H48-W60 HydrophobicContact CB-CZ2 3.9Å; H48-W60 HydrophobicContact CB-CZ3 3.79Å; H48-W60 AromaticContact CD2-CE2 3.99Å; H48-W60 AromaticContact CD2-NE1 3.97Å
49V94Very high84.9Confident0 Ų062 Ų620%031%0.313CS..EExtended strand (participates in β ladder)trans-125.1142.2179.4-53.70000110.5C26 M27 V28 F51 R58 A59 V61 L66C26-V49 HydrophobicContact CB-CB 3.89Å; C26-V49 HydrophobicContact CB-CG2 3.87Å; M27-V49 CarbonylContact O-C 3.55Å; M27-V49 WeakPolarHBondContact O-CA 3.48Å; V28-V49 HydrophobicContact CG2-CG1 4.35Å; V49-F51 HydrophobicContact CG2-CE2 4.42Å; V49-F51 HydrophobicContact CG2-CZ 4.28Å; V49-R58 VanDerWaalsContact O-CA 3.27Å; V49-R58 WeakPolarHBondContact O-CA 3.4Å; V49-A59 PolarHBondContact N-O 3.27Å; V49-A59 PolarHBondContact O-N 2.89Å; V49-V61 HydrophobicContact CG2-CB 4.5Å; V49-V61 HydrophobicContact CG2-CG2 3.67Å; V49-L66 HydrophobicContact CG1-CD2 4.43Å
50Q93.6Very high85.3Confident2 Ų262.4 Ų62.41%0.00931%0.312CS..EExtended strand (participates in β ladder)trans-99127.5166.9-167.4-160.1-85.300108.1C26 M27 Y29 V56 R58 F129C26-Q50 CarbonylContact C-O 3.57Å; C26-Q50 VanDerWaalsContact CA-O 3.26Å; C26-Q50 WeakPolarHBondContact CA-O 3.43Å; C26-Q50 WeakPolarHBondContact CB-O 3.38Å; M27-Q50 PolarHBondContact N-O 3.07Å; M27-Q50 PolarHBondContact O-N 3.24Å; Y29-Q50 HydrophobicContact CG-CB 4.49Å; Q50-V56 HydrophobicContact CG-CG1 4.21Å; Q50-R58 HydrophobicContact CG-CG 4.22Å; Q50-F129 PolarHBondContact NE2-O 3.13Å
51F94.1Very high85.9Confident18 Ų1856.5 Ų56.58%0.07929%0.285CS..EExtended strand (participates in β ladder)trans-72.3151.1175.5-68.8-79.1000111.2A16 V18 W24 C26 V49 E57 A59A16-F51 HydrophobicContact CB-CE1 3.92Å; A16-F51 HydrophobicContact CB-CZ 4.37Å; V18-F51 HydrophobicContact CG2-CZ 3.86Å; W24-F51 HydrophobicContact CB-CD1 3.89Å; W24-F51 HydrophobicContact CB-CE1 3.95Å; W24-F51 AromaticContact CD1-CD1 3.61Å; W24-F51 AromaticContact CG-CD1 3.94Å; W24-F51 HydrophobicContact CG-CD1 3.94Å; W24-F51 HydrophobicContact CG-CE1 4.44Å; C26-F51 HydrophobicContact CB-CD1 3.75Å; C26-F51 HydrophobicContact CB-CE1 4.06Å; C26-F51 HydrophobicContact CB-CG 4.33Å; V49-F51 HydrophobicContact CG2-CE2 4.42Å; V49-F51 HydrophobicContact CG2-CZ 4.28Å; F51-E57 HydrophobicContact CB-CB 4.44Å; F51-E57 HydrophobicContact CD2-CB 3.89Å; F51-E57 PolarHBondContact N-O 3.32Å; F51-A59 HydrophobicContact CE2-CB 3.75Å; F51-A59 HydrophobicContact CZ-CB 4.18Å
52L91.4Very high86.8Confident2 Ų251.3 Ų51.31%0.0127%0.266CS..PPolyproline II helixtrans-94.9153.1173.2-64.2169.3000109.6I13 W24 P25 S110 A114 F129I13-L52 HydrophobicContact CG2-CD1 4.11Å; W24-L52 PolarHBondContact NE1-O 2.89Å; P25-L52 HydrophobicContact CB-CD1 4.48Å; P25-L52 HydrophobicContact CG-CB 4.45Å; P25-L52 PolarHBondContact O-N 2.86Å; L52-S110 WeakPolarHBondContact O-CB 3.28Å; L52-A114 HydrophobicContact CD1-CB 3.63Å; L52-F129 HydrophobicContact CD2-CB 3.91Å; L52-F129 HydrophobicContact CD2-CD1 4.31Å; L52-F129 HydrophobicContact CD2-CG 4.25Å
53G87Confident87.3Confident5 Ų549.3 Ų49.35%0.05224%0.243CC..SBendtrans120.4173-170.400000112.8L55 E113G53-L55 PolarHBondContact O-N 3.03Å; G53-E113 VanDerWaalsContact C-OE2 3.26Å; G53-E113 WeakPolarHBondContact CA-OE2 3.41Å; G53-E113 PolarHBondContact N-OE2 3.46Å
54P80.5Confident87.9Confident77 Ų7743.5 Ų43.550%0.523%0.231SC..SBendtrans-72.6-7.1-175.932-38.7000114.4I106P54-I106 HydrophobicContact CG-CG2 3.93Å
55L76.2Confident88.7Confident97 Ų9742.6 Ų42.651%0.50822%0.222SC..SBendtrans-112.2118.6174.7-63.7179.8000109G53 E57 I106G53-L55 PolarHBondContact O-N 3.03Å; L55-E57 PolarHBondContact O-N 3.35Å; L55-I106 HydrophobicContact CD1-CD1 3.96Å; L55-I106 HydrophobicContact CD1-CG2 4.48Å
56V76.6Confident89.1Confident64 Ų6441.1 Ų41.139%0.38822%0.216SC..  trans-84.479.7-174.4-1740000110.6Q50 R131Q50-V56 HydrophobicContact CG-CG1 4.21Å; V56-R131 HydrophobicContact CB-CB 4.26Å; V56-R131 HydrophobicContact CB-CG 4.47Å; V56-R131 HydrophobicContact CG1-CB 3.37Å; V56-R131 HydrophobicContact CG1-CG 3.92Å; V56-R131 HydrophobicContact CG2-CB 3.82Å; V56-R131 HydrophobicContact CG2-CG 3.66Å
57E87.3Confident89.2Confident104 Ų10440.7 Ų40.749%0.48621%0.214SC..  trans-91.7159172.7-66.4-174.5-173.400111.7F51 L55F51-E57 HydrophobicContact CB-CB 4.44Å; F51-E57 HydrophobicContact CD2-CB 3.89Å; F51-E57 PolarHBondContact N-O 3.32Å; L55-E57 PolarHBondContact O-N 3.35Å
58R89.8Confident89.2Confident98 Ų9844.8 Ų44.837%0.3724%0.241SC..EExtended strand (participates in β ladder)trans-144.3147.7-177.6-57.5173.9-164.1150.26.9110.2V49 Q50 R131 I132V49-R58 VanDerWaalsContact O-CA 3.27Å; V49-R58 WeakPolarHBondContact O-CA 3.4Å; Q50-R58 HydrophobicContact CG-CG 4.22Å; R58-R131 PolarHBondContact NH2-O 2.98Å; R58-I132 VanDerWaalsContact NH2-CG1 3.3Å
59A91.8Very high89.2Confident19 Ų1945.3 Ų45.316%0.15724%0.243CC..EExtended strand (participates in β ladder)trans-150.4159.1176.700000112.7V18 H48 V49 F51 V61V18-A59 HydrophobicContact CG2-CB 4.17Å; H48-A59 WeakPolarHBondContact CA-O 3.22Å; V49-A59 PolarHBondContact N-O 3.27Å; V49-A59 PolarHBondContact O-N 2.89Å; F51-A59 HydrophobicContact CE2-CB 3.75Å; F51-A59 HydrophobicContact CZ-CB 4.18Å; A59-V61 HydrophobicContact CB-CG2 3.9Å
60W92.3Very high89Confident90 Ų9047.9 Ų47.934%0.34126%0.262SS..EExtended strand (participates in β ladder)trans-93.3113.8162.9-71.894000109.2S36 K39 I46 Y47 H48S36-W60 VanDerWaalsContact O-CH2 3.31Å; S36-W60 WeakPolarHBondContact O-CH2 3.37Å; K39-W60 HydrophobicContact CB-CE3 4.3Å; K39-W60 HydrophobicContact CB-CH2 4.29Å; K39-W60 HydrophobicContact CB-CZ3 3.87Å; K39-W60 HydrophobicContact CD-CE3 4.43Å; K39-W60 HydrophobicContact CD-CH2 3.49Å; K39-W60 VanDerWaalsContact CD-CH2 3.49Å; K39-W60 HydrophobicContact CD-CZ2 3.6Å; K39-W60 HydrophobicContact CD-CZ3 3.93Å; K39-W60 VanDerWaalsContact CE-CZ2 3.48Å; K39-W60 HydrophobicContact CG-CE3 4.42Å; K39-W60 HydrophobicContact CG-CH2 3.56Å; K39-W60 HydrophobicContact CG-CZ2 4.22Å; K39-W60 HydrophobicContact CG-CZ3 3.68Å; I46-W60 HydrophobicContact CB-CE3 4.49Å; I46-W60 HydrophobicContact CD1-CB 4.13Å; I46-W60 HydrophobicContact CD1-CE3 4.29Å; I46-W60 HydrophobicContact CG1-CE3 3.99Å; Y47-W60 CarbonylContact O-C 3.59Å; Y47-W60 WeakPolarHBondContact O-CA 3.44Å; H48-W60 HydrophobicContact CB-CD2 4.09Å; H48-W60 HydrophobicContact CB-CE3 3.96Å; H48-W60 HydrophobicContact CB-CH2 3.77Å; H48-W60 HydrophobicContact CB-CZ2 3.9Å; H48-W60 HydrophobicContact CB-CZ3 3.79Å; H48-W60 AromaticContact CD2-CE2 3.99Å; H48-W60 AromaticContact CD2-NE1 3.97Å
61V92Very high88.9Confident5 Ų548.1 Ų48.13%0.0327%0.265CS..EExtended strand (participates in β ladder)trans-120.1130.1-171.9-172.30000110.3A16 V18 I46 Y47 V49 A59 N65 L66A16-V61 HydrophobicContact CB-CG1 4.29Å; A16-V61 HydrophobicContact CB-CG2 4.39Å; V18-V61 HydrophobicContact CG2-CG2 3.76Å; I46-V61 WeakPolarHBondContact CA-O 3.39Å; Y47-V61 PolarHBondContact N-O 3.46Å; Y47-V61 PolarHBondContact O-N 3.49Å; V49-V61 HydrophobicContact CG2-CB 4.5Å; V49-V61 HydrophobicContact CG2-CG2 3.67Å; A59-V61 HydrophobicContact CB-CG2 3.9Å; V61-N65 HydrophobicContact CG1-CB 3.96Å; V61-L66 HydrophobicContact CB-CD2 4.12Å; V61-L66 HydrophobicContact CB-CG 4.45Å; V61-L66 HydrophobicContact CG1-CD2 3.7Å; V61-L66 HydrophobicContact CG1-CG 3.89Å
62S90.1Very high88.8Confident30 Ų3048.8 Ų48.821%0.2127%0.267CS..EExtended strand (participates in β ladder)trans-70.1146.3174.558.10000111.9N64 N65S62-N64 PolarHBondContact O-N 3.33Å; S62-N64 VanDerWaalsContact O-N 3.07Å; S62-N65 PolarHBondContact O-N 3.1Å; S62-N65 PolarHBondContact OG-ND2 3.11Å
63A87.7Confident88.7Confident24 Ų2455.5 Ų55.520%0.19830%0.296CS..G310 helixtrans-42.2-46.7172.800000113.7Y8 Y47 N65 L66Y8-A63 HydrophobicContact CE1-CB 4.42Å; Y47-A63 HydrophobicContact CE2-CB 4.25Å; A63-N65 PolarHBondContact O-N 2.88Å; A63-L66 PolarHBondContact O-N 3.14Å
64N87.1Confident88.9Confident136 Ų13659 Ų5973%0.72731%0.314SS*.G310 helixtrans-65.72-179.1-55.923000115.4S62S62-N64 PolarHBondContact O-N 3.33Å; S62-N64 VanDerWaalsContact O-N 3.07Å
65N91.2Very high89.5Confident38 Ų3856 Ų5620%0.20329%0.293CS..G310 helixtrans-128.921174.9-67.2-55.6000111.5A16 K17 W23 V61 S62 A63 K94A16-N65 CarbonylContact C-O 3.53Å; A16-N65 WeakPolarHBondContact CA-O 3.49Å; K17-N65 HydrophobicContact CB-CB 4.21Å; K17-N65 PolarHBondContact N-O 3.2Å; W23-N65 WeakPolarHBondContact CZ3-O 3.47Å; V61-N65 HydrophobicContact CG1-CB 3.96Å; S62-N65 PolarHBondContact O-N 3.1Å; S62-N65 PolarHBondContact OG-ND2 3.11Å; A63-N65 PolarHBondContact O-N 2.88Å; N65-K94 PolarHBondContact OD1-NZ 3.13Å
66L92.2Very high90.2Very high14 Ų1454.2 Ų54.27%0.07328%0.284CS..EExtended strand (participates in β ladder)trans-118.5137.4172.1-64.7174.4000109.5Y8 F14 W15 A16 Y47 V49 V61 A63Y8-L66 HydrophobicContact CD1-CD1 3.87Å; Y8-L66 HydrophobicContact CE1-CB 4.27Å; Y8-L66 HydrophobicContact CE1-CD1 3.72Å; F14-L66 HydrophobicContact CB-CB 4.33Å; F14-L66 HydrophobicContact CB-CD2 3.94Å; F14-L66 HydrophobicContact CD1-CB 3.74Å; F14-L66 HydrophobicContact CE1-CB 4.26Å; F14-L66 HydrophobicContact CG-CB 4.16Å; F14-L66 HydrophobicContact CG-CD2 4.29Å; W15-L66 CarbonylContact O-C 3.48Å; W15-L66 WeakPolarHBondContact O-CA 3.49Å; A16-L66 HydrophobicContact CB-CD2 3.75Å; Y47-L66 HydrophobicContact CD2-CD1 4.03Å; V49-L66 HydrophobicContact CG1-CD2 4.43Å; V61-L66 HydrophobicContact CB-CD2 4.12Å; V61-L66 HydrophobicContact CB-CG 4.45Å; V61-L66 HydrophobicContact CG1-CD2 3.7Å; V61-L66 HydrophobicContact CG1-CG 3.89Å; A63-L66 PolarHBondContact O-N 3.14Å
67I92.2Very high90.9Very high20 Ų2055.9 Ų55.910%0.10329%0.288CS..EExtended strand (participates in β ladder)trans-129.4130.3172.6-61.3165.4000107.4F14 W15 W23 F69 F75 Y78 F95F14-I67 CarbonylContact C-O 3.58Å; F14-I67 VanDerWaalsContact CA-O 3.26Å; F14-I67 WeakPolarHBondContact CA-O 3.32Å; W15-I67 HydrophobicContact CB-CB 4.37Å; W15-I67 PolarHBondContact N-O 3.17Å; W15-I67 PolarHBondContact O-N 2.87Å; W23-I67 HydrophobicContact CD2-CD1 4.3Å; W23-I67 HydrophobicContact CE3-CD1 3.96Å; W23-I67 HydrophobicContact CE3-CG1 4.47Å; W23-I67 HydrophobicContact CH2-CD1 3.41Å; W23-I67 VanDerWaalsContact CH2-CD1 3.41Å; W23-I67 HydrophobicContact CH2-CG1 3.84Å; W23-I67 HydrophobicContact CZ2-CD1 3.79Å; W23-I67 HydrophobicContact CZ3-CB 4.46Å; W23-I67 HydrophobicContact CZ3-CD1 3.5Å; W23-I67 HydrophobicContact CZ3-CG1 3.73Å; I67-F69 PolarHBondContact O-N 3.29Å; I67-F75 HydrophobicContact CD1-CE2 4.27Å; I67-Y78 HydrophobicContact CD1-CD1 4.23Å; I67-Y78 HydrophobicContact CD1-CE1 3.62Å; I67-Y78 HydrophobicContact CG1-CE1 4.4Å; I67-Y78 HydrophobicContact CG2-CE1 4.46Å; I67-F95 HydrophobicContact CD1-CE1 4.09Å
68P92.2Very high91Very high91 Ų9155.4 Ų55.459%0.59128%0.282SS*.EExtended strand (participates in β ladder)trans-52.4134.9179.5-28.736000112.6F14 S70F14-P68 HydrophobicContact CE1-CG 4.24Å; P68-S70 PolarHBondContact O-N 3.38Å
69F93.3Very high91Very high17 Ų1751.7 Ų51.78%0.07527%0.27CS..  trans-82.1117.9-179-173.6-85.4000110.9I13 W15 P25 I67 A114 E115 M118I13-F69 HydrophobicContact CB-CB 3.86Å; I13-F69 HydrophobicContact CB-CG 4.4Å; I13-F69 HydrophobicContact CG2-CB 3.49Å; I13-F69 VanDerWaalsContact CG2-CB 3.49Å; I13-F69 HydrophobicContact CG2-CD1 4.12Å; I13-F69 HydrophobicContact CG2-CD2 4.17Å; I13-F69 HydrophobicContact CG2-CG 3.67Å; I13-F69 WeakPolarHBondContact O-CB 3.31Å; I13-F69 PolarHBondContact O-N 3.23Å; W15-F69 AromaticContact CD1-CD2 3.74Å; W15-F69 AromaticContact CD2-CD2 3.99Å; W15-F69 HydrophobicContact CD2-CD2 3.99Å; W15-F69 HydrophobicContact CD2-CE2 4.23Å; W15-F69 AromaticContact CE2-CD2 3.47Å; W15-F69 VanDerWaalsContact CE2-CD2 3.47Å; W15-F69 AromaticContact CE2-CE2 3.48Å; W15-F69 VanDerWaalsContact CE2-CE2 3.48Å; W15-F69 HydrophobicContact CG-CD2 4.16Å; W15-F69 HydrophobicContact CH2-CE2 4.08Å; W15-F69 AromaticContact CZ2-CD2 3.93Å; W15-F69 HydrophobicContact CZ2-CD2 3.93Å; W15-F69 AromaticContact CZ2-CE2 3.4Å; W15-F69 HydrophobicContact CZ2-CE2 3.4Å; W15-F69 VanDerWaalsContact CZ2-CE2 3.4Å; W15-F69 HydrophobicContact CZ2-CZ 4.3Å; W15-F69 AromaticContact NE1-CD2 3.28Å; W15-F69 VanDerWaalsContact NE1-CD2 3.28Å; W15-F69 AromaticContact NE1-CE2 3.7Å; P25-F69 HydrophobicContact CB-CD2 4.05Å; P25-F69 HydrophobicContact CB-CE2 3.92Å; I67-F69 PolarHBondContact O-N 3.29Å; F69-A114 HydrophobicContact CD1-CB 4.42Å; F69-A114 HydrophobicContact CD2-CB 4.2Å; F69-A114 HydrophobicContact CE1-CB 3.83Å; F69-A114 HydrophobicContact CE2-CB 3.57Å; F69-A114 HydrophobicContact CZ-CB 3.37Å; F69-E115 HydrophobicContact CE1-CG 4.11Å; F69-E115 HydrophobicContact CZ-CG 3.98Å; F69-M118 HydrophobicContact CD1-CB 4.41Å; F69-M118 HydrophobicContact CD1-CG 4.48Å; F69-M118 HydrophobicContact CD1-SD 3.75Å; F69-M118 HydrophobicContact CE1-CB 4.39Å; F69-M118 HydrophobicContact CE1-SD 4Å
70S90.5Very high90.8Very high55 Ų5557 Ų5739%0.38529%0.292SS..  trans-126.727.5179.957.30000112.8P68 N74P68-S70 PolarHBondContact O-N 3.38Å; S70-N74 PolarHBondContact O-ND2 3.33Å; S70-N74 WeakPolarHBondContact OG-CB 3.33Å
71G90.4Very high90.7Very high7 Ų756.7 Ų56.77%0.07229%0.294CS..  trans86166.3-175.700000114.2F75G71-F75 PolarHBondContact O-N 2.83Å
72K92.4Very high90.5Very high31 Ų3159.3 Ų59.314%0.13531%0.305CS..Hα-helixtrans-66.8-41.3-170.7-177.760.8173.170.10113.8W15 F75 D76 W111 E115W15-K72 HydrophobicContact CH2-CD 3.96Å; W15-K72 HydrophobicContact CZ2-CD 4.31Å; K72-F75 PolarHBondContact O-N 3.2Å; K72-D76 IonicContact NZ-OD1 3.88Å; K72-D76 PolarHBondContact NZ-OD1 3.22Å; K72-D76 IonicContact NZ-OD2 3.76Å; K72-D76 PolarHBondContact NZ-OD2 3.05Å; K72-D76 PolarHBondContact O-N 3.46Å; K72-D76 VanDerWaalsContact O-N 3.08Å; K72-W111 HydrophobicContact CB-CD2 4.11Å; K72-W111 HydrophobicContact CB-CE3 3.74Å; K72-W111 HydrophobicContact CB-CZ3 4.01Å; K72-W111 HydrophobicContact CD-CD2 3.97Å; K72-W111 HydrophobicContact CD-CE3 4.47Å; K72-W111 HydrophobicContact CD-CG 4.07Å; K72-W111 HydrophobicContact CG-CD2 4Å; K72-W111 HydrophobicContact CG-CE3 4.04Å; K72-W111 HydrophobicContact CG-CH2 4.31Å; K72-W111 HydrophobicContact CG-CZ2 4.26Å; K72-W111 HydrophobicContact CG-CZ3 4.19Å; K72-E115 VanDerWaalsContact CB-OE1 3.25Å; K72-E115 WeakPolarHBondContact CB-OE1 3.41Å; K72-E115 PolarHBondContact N-OE1 3Å
73K90.1Very high90.4Very high143 Ų14360.2 Ų60.262%0.62231%0.307SS*.Hα-helixtrans-61.6-52.3-178.8178.3-177.1166.8-175.90111.8F75 D76 E77K73-F75 PolarHBondContact O-N 2.81Å; K73-D76 PolarHBondContact O-N 3.39Å; K73-E77 WeakPolarHBondContact CE-OE1 3.48Å; K73-E77 IonicContact NZ-OE1 2.64Å; K73-E77 PolarHBondContact O-N 2.93Å
74N91Very high90.3Very high79 Ų7968 Ų6842%0.42233%0.331SS..Hα-helixtrans-62.3-32.8-178.5-63.3-16.4000111.6S70 Y78S70-N74 PolarHBondContact O-ND2 3.33Å; S70-N74 WeakPolarHBondContact OG-CB 3.33Å; N74-Y78 WeakPolarHBondContact O-CB 3.26Å; N74-Y78 PolarHBondContact O-N 3.23Å
75F92.6Very high90.3Very high13 Ų1364.8 Ų64.86%0.05732%0.317CS..Hα-helixtrans-67.4-41.8172.2-179-98.8000112.8W15 W23 I67 G71 K72 K73 E77 Y78 V79W15-F75 HydrophobicContact CB-CD2 4.31Å; W15-F75 HydrophobicContact CB-CE2 4.06Å; W15-F75 AromaticContact CD1-CD2 3.47Å; W15-F75 VanDerWaalsContact CD1-CD2 3.47Å; W15-F75 HydrophobicContact CD2-CD1 4.36Å; W15-F75 AromaticContact CD2-CD2 3.76Å; W15-F75 HydrophobicContact CD2-CD2 3.76Å; W15-F75 HydrophobicContact CD2-CE2 4.01Å; W15-F75 AromaticContact CD2-CG 3.96Å; W15-F75 HydrophobicContact CD2-CG 3.96Å; W15-F75 HydrophobicContact CD2-CZ 4.42Å; W15-F75 AromaticContact CE2-CD2 3.7Å; W15-F75 AromaticContact CE2-CG 3.53Å; W15-F75 AromaticContact CG-CD2 3.61Å; W15-F75 HydrophobicContact CG-CD2 3.61Å; W15-F75 AromaticContact CG-CE2 3.8Å; W15-F75 HydrophobicContact CG-CE2 3.8Å; W15-F75 HydrophobicContact CG-CG 4.28Å; W15-F75 HydrophobicContact CH2-CD1 4.28Å; W15-F75 HydrophobicContact CH2-CG 4.48Å; W15-F75 HydrophobicContact CZ2-CB 3.81Å; W15-F75 HydrophobicContact CZ2-CD1 4.06Å; W15-F75 HydrophobicContact CZ2-CD2 4.45Å; W15-F75 AromaticContact CZ2-CG 3.83Å; W15-F75 HydrophobicContact CZ2-CG 3.83Å; W15-F75 AromaticContact NE1-CD2 3.51Å; W15-F75 AromaticContact NE1-CG 3.62Å; W23-F75 HydrophobicContact CB-CE1 4.21Å; W23-F75 HydrophobicContact CB-CE2 4.13Å; W23-F75 HydrophobicContact CB-CZ 3.47Å; W23-F75 VanDerWaalsContact CB-CZ 3.47Å; W23-F75 AromaticContact CD1-CZ 3.8Å; W23-F75 HydrophobicContact CD2-CE2 4.34Å; W23-F75 HydrophobicContact CD2-CZ 4.23Å; W23-F75 HydrophobicContact CG-CE2 4.1Å; W23-F75 AromaticContact CG-CZ 3.55Å; W23-F75 HydrophobicContact CG-CZ 3.55Å; I67-F75 HydrophobicContact CD1-CE2 4.27Å; G71-F75 PolarHBondContact O-N 2.83Å; K72-F75 PolarHBondContact O-N 3.2Å; K73-F75 PolarHBondContact O-N 2.81Å; F75-E77 VanDerWaalsContact C-N 3.33Å; F75-E77 PolarHBondContact O-N 2.57Å; F75-Y78 PolarHBondContact O-N 3.13Å; F75-V79 HydrophobicContact CD1-CG2 4.02Å; F75-V79 HydrophobicContact CE1-CG2 3.51Å; F75-V79 HydrophobicContact CE2-CG2 4.04Å; F75-V79 HydrophobicContact CG-CG2 4.48Å; F75-V79 HydrophobicContact CZ-CG2 3.5Å; F75-V79 WeakPolarHBondContact O-CB 3.06Å; F75-V79 VanDerWaalsContact O-CG2 3.27Å; F75-V79 WeakPolarHBondContact O-CG2 3.31Å; F75-V79 PolarHBondContact O-N 3.25Å
76D90.5Very high89.9Confident60 Ų6064 Ų6432%0.32131%0.314SS..Hα-helixtrans-64.8-36.8176.9-69.3-30.8000112.4K72 K73 Q80K72-D76 IonicContact NZ-OD1 3.88Å; K72-D76 PolarHBondContact NZ-OD1 3.22Å; K72-D76 IonicContact NZ-OD2 3.76Å; K72-D76 PolarHBondContact NZ-OD2 3.05Å; K72-D76 PolarHBondContact O-N 3.46Å; K72-D76 VanDerWaalsContact O-N 3.08Å; K73-D76 PolarHBondContact O-N 3.39Å; D76-Q80 VanDerWaalsContact O-CG 3.32Å; D76-Q80 WeakPolarHBondContact O-CG 3.17Å; D76-Q80 PolarHBondContact O-N 3.28Å; D76-Q80 PolarHBondContact O-NE2 3.01Å
77E91.3Very high89.3Confident99 Ų9973.4 Ų73.446%0.46335%0.354SS..Hα-helixtrans-67-44.3174.2-69.5171.5-177.500111.3K73 F75 V79 Q80 E81K73-E77 WeakPolarHBondContact CE-OE1 3.48Å; K73-E77 IonicContact NZ-OE1 2.64Å; K73-E77 PolarHBondContact O-N 2.93Å; F75-E77 VanDerWaalsContact C-N 3.33Å; F75-E77 PolarHBondContact O-N 2.57Å; E77-V79 PolarHBondContact O-N 3.01Å; E77-Q80 PolarHBondContact O-N 3.19Å; E77-E81 PolarHBondContact O-N 3.46Å
78Y90.8Very high88.9Confident95 Ų9576 Ų7637%0.37337%0.369SS..Hα-helixtrans-60.3-42.2173.4-177.7-86.1000112.5I67 N74 F75 E81 K82 F95I67-Y78 HydrophobicContact CD1-CD1 4.23Å; I67-Y78 HydrophobicContact CD1-CE1 3.62Å; I67-Y78 HydrophobicContact CG1-CE1 4.4Å; I67-Y78 HydrophobicContact CG2-CE1 4.46Å; N74-Y78 WeakPolarHBondContact O-CB 3.26Å; N74-Y78 PolarHBondContact O-N 3.23Å; F75-Y78 PolarHBondContact O-N 3.13Å; Y78-E81 PolarHBondContact O-N 3.03Å; Y78-K82 HydrophobicContact CD1-CG 4.05Å; Y78-K82 HydrophobicContact CE1-CD 4.47Å; Y78-K82 HydrophobicContact CE1-CG 3.6Å; Y78-K82 WeakPolarHBondContact O-CB 3.27Å; Y78-K82 WeakPolarHBondContact O-CG 3.01Å; Y78-K82 PolarHBondContact O-N 2.98Å; Y78-K82 WeakPolarHBondContact OH-CE 3.43Å; Y78-F95 HydrophobicContact CD1-CE1 4.48Å; Y78-F95 AromaticContact CE1-CE1 3.97Å; Y78-F95 HydrophobicContact CE1-CE1 3.97Å; Y78-F95 HydrophobicContact CE1-CZ 4.34Å
79V88.6Confident88.2Confident20 Ų2079.8 Ų79.812%0.12138%0.376CS..Hα-helixtrans-62.5-45.1176.1165.70000110.8F75 E77 E81 K82 L83 F95F75-V79 HydrophobicContact CD1-CG2 4.02Å; F75-V79 HydrophobicContact CE1-CG2 3.51Å; F75-V79 HydrophobicContact CE2-CG2 4.04Å; F75-V79 HydrophobicContact CG-CG2 4.48Å; F75-V79 HydrophobicContact CZ-CG2 3.5Å; F75-V79 WeakPolarHBondContact O-CB 3.06Å; F75-V79 VanDerWaalsContact O-CG2 3.27Å; F75-V79 WeakPolarHBondContact O-CG2 3.31Å; F75-V79 PolarHBondContact O-N 3.25Å; E77-V79 PolarHBondContact O-N 3.01Å; V79-E81 PolarHBondContact O-N 3.09Å; V79-K82 PolarHBondContact O-N 3.07Å; V79-L83 HydrophobicContact CG1-CD1 3.78Å; V79-L83 HydrophobicContact CG1-CG 4.31Å; V79-L83 WeakPolarHBondContact O-CB 3.3Å; V79-L83 VanDerWaalsContact O-CG 3.22Å; V79-L83 WeakPolarHBondContact O-CG 3.47Å; V79-L83 PolarHBondContact O-N 2.7Å; V79-F95 HydrophobicContact CG1-CB 4.47Å; V79-F95 HydrophobicContact CG2-CD1 4.26Å
80Q88.5Confident87.2Confident130 Ų13082.6 Ų82.661%0.60740%0.398SS*.Hα-helixtrans-60.5-46177-74.9172.360.600111.8D76 E77 K82 L83 R84D76-Q80 VanDerWaalsContact O-CG 3.32Å; D76-Q80 WeakPolarHBondContact O-CG 3.17Å; D76-Q80 PolarHBondContact O-N 3.28Å; D76-Q80 PolarHBondContact O-NE2 3.01Å; E77-Q80 PolarHBondContact O-N 3.19Å; Q80-K82 PolarHBondContact O-N 3.19Å; Q80-L83 PolarHBondContact O-N 2.83Å; Q80-R84 WeakPolarHBondContact O-CB 3.41Å; Q80-R84 PolarHBondContact O-N 3.09Å
81E90.4Very high86.6Confident83 Ų8383.6 Ų83.639%0.38840%0.396SS..Hα-helixtrans-66.3-37.6178.5-178.460.7-179.100112.3E77 Y78 V79 R84 T85E77-E81 PolarHBondContact O-N 3.46Å; Y78-E81 PolarHBondContact O-N 3.03Å; V79-E81 PolarHBondContact O-N 3.09Å; E81-R84 PolarHBondContact O-N 3.04Å; E81-R84 IonicContact OE1-CZ 2.73Å; E81-R84 IonicContact OE1-NE 3.89Å; E81-R84 IonicContact OE1-NH2 3.06Å; E81-R84 PolarHBondContact OE1-NH2 2.81Å; E81-R84 IonicContact OE2-CZ 3.37Å; E81-R84 VanDerWaalsContact OE2-CZ 3.22Å; E81-R84 IonicContact OE2-NE 2.7Å; E81-R84 PolarHBondContact OE2-NE 3.39Å; E81-R84 IonicContact OE2-NH2 3.29Å; E81-R84 PolarHBondContact OE2-NH2 3.39Å; E81-T85 HydrophobicContact CG-CG2 4.28Å; E81-T85 WeakPolarHBondContact O-CB 3.49Å; E81-T85 WeakPolarHBondContact O-CG2 3.38Å; E81-T85 PolarHBondContact O-N 2.87Å; E81-T85 PolarHBondContact O-OG1 3.37Å; E81-T85 WeakPolarHBondContact OE1-CG2 3.34Å
82K87.5Confident86.3Confident61 Ų6186.5 Ų86.527%0.26541%0.407SS..Hα-helixtrans-64.8-40.4172.5-81.1-68.7-172.1174.90112.8Y78 V79 Q80 R84 T85 C86 F95Y78-K82 HydrophobicContact CD1-CG 4.05Å; Y78-K82 HydrophobicContact CE1-CD 4.47Å; Y78-K82 HydrophobicContact CE1-CG 3.6Å; Y78-K82 WeakPolarHBondContact O-CB 3.27Å; Y78-K82 WeakPolarHBondContact O-CG 3.01Å; Y78-K82 PolarHBondContact O-N 2.98Å; Y78-K82 WeakPolarHBondContact OH-CE 3.43Å; V79-K82 PolarHBondContact O-N 3.07Å; Q80-K82 PolarHBondContact O-N 3.19Å; K82-R84 PolarHBondContact O-N 2.96Å; K82-T85 PolarHBondContact O-N 2.99Å; K82-C86 WeakPolarHBondContact O-CB 3.44Å; K82-C86 PolarHBondContact O-N 2.82Å; K82-F95 HydrophobicContact CB-CD1 4.21Å; K82-F95 HydrophobicContact CB-CD2 3.97Å; K82-F95 HydrophobicContact CB-CE1 4.28Å; K82-F95 HydrophobicContact CB-CE2 4.04Å; K82-F95 HydrophobicContact CB-CG 4.07Å; K82-F95 HydrophobicContact CB-CZ 4.19Å; K82-F95 HydrophobicContact CD-CE2 4.13Å; K82-F95 HydrophobicContact CD-CZ 4.14Å; K82-F95 HydrophobicContact CG-CE1 4.13Å; K82-F95 HydrophobicContact CG-CE2 4.1Å; K82-F95 HydrophobicContact CG-CZ 3.89Å
83L87.1Confident85.8Confident48 Ų4889.7 Ų89.725%0.25142%0.424SS..Hα-helixtrans-66.6-26.9176.1-70.2171.5000112.9V79 Q80 K92 F95 E96V79-L83 HydrophobicContact CG1-CD1 3.78Å; V79-L83 HydrophobicContact CG1-CG 4.31Å; V79-L83 WeakPolarHBondContact O-CB 3.3Å; V79-L83 VanDerWaalsContact O-CG 3.22Å; V79-L83 WeakPolarHBondContact O-CG 3.47Å; V79-L83 PolarHBondContact O-N 2.7Å; Q80-L83 PolarHBondContact O-N 2.83Å; L83-K92 HydrophobicContact CD2-CG 3.95Å; L83-K92 PolarHBondContact O-NZ 3.21Å; L83-F95 HydrophobicContact CD2-CB 3.76Å; L83-F95 HydrophobicContact CG-CB 4.09Å; L83-E96 HydrophobicContact CD2-CG 3.54Å
84R86.4Confident85.5Confident187 Ų18785.4 Ų85.471%0.70641%0.406SS*.Hα-helixtrans-81.3-38175.7-167-17973.6103.23113.4Q80 E81 K82Q80-R84 WeakPolarHBondContact O-CB 3.41Å; Q80-R84 PolarHBondContact O-N 3.09Å; E81-R84 PolarHBondContact O-N 3.04Å; E81-R84 IonicContact OE1-CZ 2.73Å; E81-R84 IonicContact OE1-NE 3.89Å; E81-R84 IonicContact OE1-NH2 3.06Å; E81-R84 PolarHBondContact OE1-NH2 2.81Å; E81-R84 IonicContact OE2-CZ 3.37Å; E81-R84 VanDerWaalsContact OE2-CZ 3.22Å; E81-R84 IonicContact OE2-NE 2.7Å; E81-R84 PolarHBondContact OE2-NE 3.39Å; E81-R84 IonicContact OE2-NH2 3.29Å; E81-R84 PolarHBondContact OE2-NH2 3.39Å; K82-R84 PolarHBondContact O-N 2.96Å
85T87.3Confident85.2Confident69 Ų6982.6 Ų82.642%0.42339%0.39SS..Hα-helixtrans-98.7-25.9-171.854.50000115E81 K82 K87E81-T85 HydrophobicContact CG-CG2 4.28Å; E81-T85 WeakPolarHBondContact O-CB 3.49Å; E81-T85 WeakPolarHBondContact O-CG2 3.38Å; E81-T85 PolarHBondContact O-N 2.87Å; E81-T85 PolarHBondContact O-OG1 3.37Å; E81-T85 WeakPolarHBondContact OE1-CG2 3.34Å; K82-T85 PolarHBondContact O-N 2.99Å; T85-K87 PolarHBondContact O-N 3.12Å
86C82.2Confident84.6Confident21 Ų2186.7 Ų86.714%0.14241%0.409CS..  trans-73.3122.3-174.5-172.80000112.1K82 D88 E91K82-C86 WeakPolarHBondContact O-CB 3.44Å; K82-C86 PolarHBondContact O-N 2.82Å; C86-D88 PolarHBondContact SG-O 2.77Å; C86-D88 VanDerWaalsContact SG-O 3.35Å; C86-E91 WeakPolarHBondContact SG-CB 3.41Å
87K80.1Confident83.6Confident212 Ų21285.3 Ų85.392%0.92240%0.404SS*.  trans-89.3-20.4175.7-63.3-176.1-179.5-179.30113.5T85T85-K87 PolarHBondContact O-N 3.12Å
88D82.8Confident82.4Confident76 Ų7689.6 Ų89.641%0.40642%0.421SS..  trans-83.4122.2177.8176.722.1000110.9C86 S90 E91 K92C86-D88 PolarHBondContact SG-O 2.77Å; C86-D88 VanDerWaalsContact SG-O 3.35Å; D88-S90 PolarHBondContact O-N 3.31Å; D88-S90 WeakPolarHBondContact OD1-CB 3.47Å; D88-S90 PolarHBondContact OD1-N 2.81Å; D88-S90 WeakPolarHBondContact OD2-CB 3.37Å; D88-S90 PolarHBondContact OD2-OG 2.9Å; D88-E91 HydrophobicContact CB-CB 4.28Å; D88-E91 HydrophobicContact CB-CG 4.48Å; D88-E91 PolarHBondContact O-N 2.74Å; D88-E91 PolarHBondContact OD2-N 3.03Å; D88-K92 WeakPolarHBondContact O-CB 3.43Å; D88-K92 PolarHBondContact O-N 3.46Å
89K77.6Confident81Confident170 Ų17086.3 Ų86.374%0.73941%0.412SS*.Hα-helixtrans-60.9-31.6175-167.2173.7-177.3177.80112I93K89-I93 HydrophobicContact CG-CD1 4.38Å; K89-I93 WeakPolarHBondContact O-CD1 3.47Å; K89-I93 VanDerWaalsContact O-CG1 3.25Å; K89-I93 WeakPolarHBondContact O-CG1 3.24Å; K89-I93 PolarHBondContact O-N 2.84Å
90S72.7Confident79.6Confident76 Ų7690.2 Ų90.253%0.53144%0.436SS..Hα-helixtrans-72.4-43.5-179.199.40000112.3D88D88-S90 PolarHBondContact O-N 3.31Å; D88-S90 WeakPolarHBondContact OD1-CB 3.47Å; D88-S90 PolarHBondContact OD1-N 2.81Å; D88-S90 WeakPolarHBondContact OD2-CB 3.37Å; D88-S90 PolarHBondContact OD2-OG 2.9Å
91E78.8Confident78.2Confident76 Ų7689.1 Ų89.136%0.35544%0.443SS..Hα-helixtrans-65.8-43.5170.1-78.1-151.8142.600112.3C86 D88 I93 K94 F95C86-E91 WeakPolarHBondContact SG-CB 3.41Å; D88-E91 HydrophobicContact CB-CB 4.28Å; D88-E91 HydrophobicContact CB-CG 4.48Å; D88-E91 PolarHBondContact O-N 2.74Å; D88-E91 PolarHBondContact OD2-N 3.03Å; E91-I93 VanDerWaalsContact C-N 3.29Å; E91-I93 PolarHBondContact O-N 3.24Å; E91-K94 WeakPolarHBondContact O-CA 3.23Å; E91-K94 WeakPolarHBondContact O-CB 3.31Å; E91-K94 PolarHBondContact O-N 2.94Å; E91-F95 WeakPolarHBondContact O-CD2 3.4Å
92K83.1Confident76.8Confident68 Ų6889 Ų8930%0.29645%0.451SS..Hα-helixtrans-57.6-41.3-177.5-171.5166.7177.5146.80112.4L83 D88 K94 F95 E96L83-K92 HydrophobicContact CD2-CG 3.95Å; L83-K92 PolarHBondContact O-NZ 3.21Å; D88-K92 WeakPolarHBondContact O-CB 3.43Å; D88-K92 PolarHBondContact O-N 3.46Å; K92-K94 PolarHBondContact O-N 3.39Å; K92-F95 PolarHBondContact O-N 3.47Å; K92-E96 WeakPolarHBondContact CE-OE1 3.31Å; K92-E96 HydrophobicContact CG-CG 4.35Å; K92-E96 WeakPolarHBondContact CG-OE1 3.12Å; K92-E96 WeakPolarHBondContact O-CG 3.33Å; K92-E96 PolarHBondContact O-N 3.25Å; K92-E96 VanDerWaalsContact O-N 3.1Å
93I82Confident76.2Confident97 Ų9789.5 Ų89.550%0.49746%0.456SS..Hα-helixtrans-57.7-30.2174.3-70.9163.9000112.5K89 E91 F95 E96 S97K89-I93 HydrophobicContact CG-CD1 4.38Å; K89-I93 WeakPolarHBondContact O-CD1 3.47Å; K89-I93 VanDerWaalsContact O-CG1 3.25Å; K89-I93 WeakPolarHBondContact O-CG1 3.24Å; K89-I93 PolarHBondContact O-N 2.84Å; E91-I93 VanDerWaalsContact C-N 3.29Å; E91-I93 PolarHBondContact O-N 3.24Å; I93-F95 VanDerWaalsContact C-N 3.25Å; I93-F95 PolarHBondContact O-N 2.72Å; I93-E96 PolarHBondContact O-N 3.01Å; I93-S97 PolarHBondContact O-N 3.39Å
94K83.8Confident75.9Confident53 Ų5392.8 Ų92.823%0.2347%0.469CS..Hα-helixtrans-64.6-29.7174.6-57.5-175.6-177.2-175.60112.6K17 W23 N65 E91 K92 S97K17-K94 WeakPolarHBondContact CE-O 3.41Å; W23-K94 HydrophobicContact CZ2-CB 4.47Å; W23-K94 PolarHBondContact NE1-O 3.39Å; N65-K94 PolarHBondContact OD1-NZ 3.13Å; E91-K94 WeakPolarHBondContact O-CA 3.23Å; E91-K94 WeakPolarHBondContact O-CB 3.31Å; E91-K94 PolarHBondContact O-N 2.94Å; K92-K94 PolarHBondContact O-N 3.39Å; K94-S97 PolarHBondContact O-OG 3.03Å
95F85.3Confident75.8Confident21 Ų2187.3 Ų87.39%0.09246%0.459CS..Hα-helixtrans-93.9-20.3-178.4-62.2-70.5000112.6W23 I67 Y78 V79 K82 L83 E91 K92 I93W23-F95 HydrophobicContact CZ2-CD1 4.39Å; W23-F95 AromaticContact CZ2-CE1 3.75Å; W23-F95 HydrophobicContact CZ2-CE1 3.75Å; W23-F95 HydrophobicContact CZ2-CZ 4.12Å; W23-F95 AromaticContact NE1-CD1 3.83Å; I67-F95 HydrophobicContact CD1-CE1 4.09Å; Y78-F95 HydrophobicContact CD1-CE1 4.48Å; Y78-F95 AromaticContact CE1-CE1 3.97Å; Y78-F95 HydrophobicContact CE1-CE1 3.97Å; Y78-F95 HydrophobicContact CE1-CZ 4.34Å; V79-F95 HydrophobicContact CG1-CB 4.47Å; V79-F95 HydrophobicContact CG2-CD1 4.26Å; K82-F95 HydrophobicContact CB-CD1 4.21Å; K82-F95 HydrophobicContact CB-CD2 3.97Å; K82-F95 HydrophobicContact CB-CE1 4.28Å; K82-F95 HydrophobicContact CB-CE2 4.04Å; K82-F95 HydrophobicContact CB-CG 4.07Å; K82-F95 HydrophobicContact CB-CZ 4.19Å; K82-F95 HydrophobicContact CD-CE2 4.13Å; K82-F95 HydrophobicContact CD-CZ 4.14Å; K82-F95 HydrophobicContact CG-CE1 4.13Å; K82-F95 HydrophobicContact CG-CE2 4.1Å; K82-F95 HydrophobicContact CG-CZ 3.89Å; L83-F95 HydrophobicContact CD2-CB 3.76Å; L83-F95 HydrophobicContact CG-CB 4.09Å; E91-F95 WeakPolarHBondContact O-CD2 3.4Å; K92-F95 PolarHBondContact O-N 3.47Å; I93-F95 VanDerWaalsContact C-N 3.25Å; I93-F95 PolarHBondContact O-N 2.72Å
96E79.5Confident75.7Confident98 Ų9885.9 Ų85.946%0.45845%0.448SS..Hα-helixtrans-79.7-13.8174.5-66.6175.616700113.6L83 K92 I93 K98L83-E96 HydrophobicContact CD2-CG 3.54Å; K92-E96 WeakPolarHBondContact CE-OE1 3.31Å; K92-E96 HydrophobicContact CG-CG 4.35Å; K92-E96 WeakPolarHBondContact CG-OE1 3.12Å; K92-E96 WeakPolarHBondContact O-CG 3.33Å; K92-E96 PolarHBondContact O-N 3.25Å; K92-E96 VanDerWaalsContact O-N 3.1Å; I93-E96 PolarHBondContact O-N 3.01Å; E96-K98 PolarHBondContact O-N 3.02Å
97S69Low76Confident31 Ų3186.8 Ų86.822%0.21745%0.449CS..  trans-70.998.1-174.566.90000113.5K17 I93 K94K17-S97 VanDerWaalsContact CE-OG 3.27Å; K17-S97 WeakPolarHBondContact CE-OG 3.37Å; I93-S97 PolarHBondContact O-N 3.39Å; K94-S97 PolarHBondContact O-OG 3.03Å
98K67.3Low76.5Confident190 Ų19079.4 Ų79.483%0.82642%0.419SS*.PPolyproline II helixtrans-83.3153.7175.1-65.1170.4-174.9174.80111.7E96 V100E96-K98 PolarHBondContact O-N 3.02Å; K98-V100 PolarHBondContact O-N 3.15Å
99S60.5Low76.8Confident25 Ų2580.6 Ų80.618%0.17542%0.422CS..PPolyproline II helixtrans-65.1131.2175.464.90000111.9
100V60.1Low77.5Confident102 Ų10272.5 Ų72.562%0.61839%0.387SS*.PPolyproline II helixtrans-59.4144.6169.1-174.20000109.9K98 S102 N103 K104K98-V100 PolarHBondContact O-N 3.15Å; V100-S102 VanDerWaalsContact C-N 3.25Å; V100-S102 PolarHBondContact O-N 2.68Å; V100-S102 VanDerWaalsContact O-N 3.15Å; V100-N103 PolarHBondContact O-N 3.12Å; V100-K104 PolarHBondContact O-N 3.02Å
101S58.2Low78.4Confident108 Ų10870.8 Ų70.876%0.75537%0.369SS*.G310 helixtrans-52.2-38.6-173.149.40000114.1N103 K104S101-N103 VanDerWaalsContact C-N 3.31Å; S101-N103 PolarHBondContact O-N 3.21Å; S101-K104 PolarHBondContact O-N 3.43Å
102S62.2Low79.1Confident81 Ų8172.7 Ų72.757%0.56638%0.376SS*.G310 helixtrans-60-34.3178.657.40000114.3V100V100-S102 VanDerWaalsContact C-N 3.25Å; V100-S102 PolarHBondContact O-N 2.68Å; V100-S102 VanDerWaalsContact O-N 3.15Å
103N73.3Confident79.5Confident70 Ų7071.4 Ų71.437%0.37437%0.371SS..G310 helixtrans-106.60.9-171.7-63.731.7000112.1V100 S101 S105 I106 W107V100-N103 PolarHBondContact O-N 3.12Å; S101-N103 VanDerWaalsContact C-N 3.31Å; S101-N103 PolarHBondContact O-N 3.21Å; N103-S105 VanDerWaalsContact C-N 3.3Å; N103-S105 PolarHBondContact O-N 3.35Å; N103-I106 PolarHBondContact O-N 3.24Å; N103-W107 WeakPolarHBondContact O-CB 3.48Å; N103-W107 PolarHBondContact O-N 3.08Å
104K81.5Confident80.1Confident118 Ų11866.8 Ų66.851%0.51335%0.347SS..Hα-helixtrans-59.3-36.6-176-174.8178.6177.6-175.30112.9V100 S101 I108V100-K104 PolarHBondContact O-N 3.02Å; S101-K104 PolarHBondContact O-N 3.43Å; K104-I108 HydrophobicContact CG-CD1 4Å; K104-I108 WeakPolarHBondContact O-CB 3.49Å; K104-I108 WeakPolarHBondContact O-CD1 3.46Å; K104-I108 WeakPolarHBondContact O-CG1 3.15Å; K104-I108 PolarHBondContact O-N 3.18Å
105S83.8Confident80.6Confident71 Ų7167.1 Ų67.150%0.49735%0.349SS..Hα-helixtrans-64.9-49.3176.247.90000112.2N103 W107 I108 Q109N103-S105 VanDerWaalsContact C-N 3.3Å; N103-S105 PolarHBondContact O-N 3.35Å; S105-W107 VanDerWaalsContact C-N 3.34Å; S105-W107 PolarHBondContact O-N 2.8Å; S105-I108 PolarHBondContact O-N 3.17Å; S105-Q109 WeakPolarHBondContact O-CG 3.2Å; S105-Q109 PolarHBondContact O-N 3.15Å
106I86Confident80.9Confident39 Ų3970.1 Ų70.120%0.237%0.369CS..Hα-helixtrans-62.8-42.3178.7-50-179.8000110.2W24 P54 L55 N103 I108 Q109 S110W24-I106 HydrophobicContact CH2-CB 4.42Å; W24-I106 HydrophobicContact CH2-CG2 4.22Å; W24-I106 HydrophobicContact CZ2-CG2 3.97Å; P54-I106 HydrophobicContact CG-CG2 3.93Å; L55-I106 HydrophobicContact CD1-CD1 3.96Å; L55-I106 HydrophobicContact CD1-CG2 4.48Å; N103-I106 PolarHBondContact O-N 3.24Å; I106-I108 PolarHBondContact O-N 3.21Å; I106-Q109 PolarHBondContact O-N 2.71Å; I106-S110 PolarHBondContact O-N 2.72Å
107W88.1Confident81.4Confident40 Ų4065.4 Ų65.415%0.15235%0.347CS..Hα-helixtrans-63.2-40.3174.7-17568.4000112.2P22 W23 W24 N103 S105 Q109 S110 W111P22-W107 HydrophobicContact CG-CG 4.41Å; W23-W107 PolarHBondContact O-NE1 3.43Å; W24-W107 AromaticContact CD2-CD1 3.92Å; W24-W107 AromaticContact CE3-CD1 3.58Å; W24-W107 HydrophobicContact CE3-CG 4.46Å; W24-W107 HydrophobicContact CH2-CB 3.87Å; W24-W107 HydrophobicContact CZ2-CB 4.45Å; W24-W107 HydrophobicContact CZ3-CB 3.98Å; W24-W107 AromaticContact CZ3-CD1 3.78Å; W24-W107 HydrophobicContact CZ3-CG 4.25Å; N103-W107 WeakPolarHBondContact O-CB 3.48Å; N103-W107 PolarHBondContact O-N 3.08Å; S105-W107 VanDerWaalsContact C-N 3.34Å; S105-W107 PolarHBondContact O-N 2.8Å; W107-Q109 VanDerWaalsContact C-N 3.34Å; W107-Q109 PolarHBondContact O-N 2.97Å; W107-S110 PolarHBondContact O-N 3.1Å; W107-S110 PolarHBondContact O-OG 2.77Å; W107-W111 PolarHBondContact O-N 3.31Å
108I90Very high82.4Confident57 Ų5767.3 Ų67.329%0.29235%0.353SS..Hα-helixtrans-65-35.9174.1-72.6165.5000112.3K104 S105 I106 W111 K112K104-I108 HydrophobicContact CG-CD1 4Å; K104-I108 WeakPolarHBondContact O-CB 3.49Å; K104-I108 WeakPolarHBondContact O-CD1 3.46Å; K104-I108 WeakPolarHBondContact O-CG1 3.15Å; K104-I108 PolarHBondContact O-N 3.18Å; S105-I108 PolarHBondContact O-N 3.17Å; I106-I108 PolarHBondContact O-N 3.21Å; I108-W111 HydrophobicContact CG2-CZ2 4.19Å; I108-K112 HydrophobicContact CG2-CD 4.41Å; I108-K112 WeakPolarHBondContact O-CG 3.08Å
109Q89.8Confident83.5Confident101 Ų10164.6 Ų64.647%0.47235%0.348SS..Hα-helixtrans-66.9-41.6173.3-72167.2-28.500111.3S105 I106 W107 W111 K112 E113S105-Q109 WeakPolarHBondContact O-CG 3.2Å; S105-Q109 PolarHBondContact O-N 3.15Å; I106-Q109 PolarHBondContact O-N 2.71Å; W107-Q109 VanDerWaalsContact C-N 3.34Å; W107-Q109 PolarHBondContact O-N 2.97Å; Q109-W111 PolarHBondContact O-N 2.89Å; Q109-K112 PolarHBondContact O-N 3.4Å; Q109-E113 WeakPolarHBondContact O-CB 3.5Å; Q109-E113 PolarHBondContact O-N 3.39Å
110S91.6Very high84.8Confident0 Ų064.5 Ų64.50%035%0.346CS..Hα-helixtrans-58.1-44.8-177.272.90000114.3W24 P25 L52 I106 W107 E113 A114W24-S110 VanDerWaalsContact NE1-CB 3.32Å; P25-S110 WeakPolarHBondContact CD-OG 3.43Å; P25-S110 VanDerWaalsContact CG-C 3.46Å; P25-S110 WeakPolarHBondContact CG-O 3.44Å; L52-S110 WeakPolarHBondContact O-CB 3.28Å; I106-S110 PolarHBondContact O-N 2.72Å; W107-S110 PolarHBondContact O-N 3.1Å; W107-S110 PolarHBondContact O-OG 2.77Å; S110-E113 PolarHBondContact O-N 2.76Å; S110-A114 WeakPolarHBondContact O-CB 3.46Å; S110-A114 PolarHBondContact O-N 2.81Å
111W92.3Very high86.2Confident41 Ų4163.6 Ų63.616%0.15534%0.34CS..Hα-helixtrans-79.3-24.5-17963.9-108.1000113.2W15 P25 K72 W107 I108 Q109 A114 E115W15-W111 HydrophobicContact CH2-CB 3.63Å; W15-W111 HydrophobicContact CH2-CG 4.24Å; W15-W111 HydrophobicContact CZ2-CB 4.39Å; W15-W111 HydrophobicContact CZ3-CB 4.28Å; P25-W111 HydrophobicContact CG-CB 4.27Å; K72-W111 HydrophobicContact CB-CD2 4.11Å; K72-W111 HydrophobicContact CB-CE3 3.74Å; K72-W111 HydrophobicContact CB-CZ3 4.01Å; K72-W111 HydrophobicContact CD-CD2 3.97Å; K72-W111 HydrophobicContact CD-CE3 4.47Å; K72-W111 HydrophobicContact CD-CG 4.07Å; K72-W111 HydrophobicContact CG-CD2 4Å; K72-W111 HydrophobicContact CG-CE3 4.04Å; K72-W111 HydrophobicContact CG-CH2 4.31Å; K72-W111 HydrophobicContact CG-CZ2 4.26Å; K72-W111 HydrophobicContact CG-CZ3 4.19Å; W107-W111 PolarHBondContact O-N 3.31Å; I108-W111 HydrophobicContact CG2-CZ2 4.19Å; Q109-W111 PolarHBondContact O-N 2.89Å; W111-A114 PolarHBondContact O-N 3.26Å; W111-E115 WeakPolarHBondContact CZ3-OE2 3.06Å; W111-E115 WeakPolarHBondContact O-CG 3.26Å; W111-E115 PolarHBondContact O-N 3.47Å
112K93.2Very high87.5Confident116 Ų11661.4 Ų61.450%0.50432%0.322SS..Hα-helixtrans-69-41.4168.1-71.1-178.2173.5-167.60111.7I108 Q109 A114 E115 V116I108-K112 HydrophobicContact CG2-CD 4.41Å; I108-K112 WeakPolarHBondContact O-CG 3.08Å; Q109-K112 PolarHBondContact O-N 3.4Å; K112-A114 VanDerWaalsContact C-N 3.26Å; K112-A114 PolarHBondContact O-N 3.19Å; K112-E115 PolarHBondContact O-N 2.93Å; K112-V116 WeakPolarHBondContact O-CG2 3.38Å; K112-V116 PolarHBondContact O-N 2.84Å
113E92.6Very high88.4Confident40 Ų4063.5 Ų63.519%0.18733%0.327CS..Hα-helixtrans-60.8-39.1172.7-165.9172.3164.900110.7G53 Q109 S110 V116 A117 F129 R131G53-E113 VanDerWaalsContact C-OE2 3.26Å; G53-E113 WeakPolarHBondContact CA-OE2 3.41Å; G53-E113 PolarHBondContact N-OE2 3.46Å; Q109-E113 WeakPolarHBondContact O-CB 3.5Å; Q109-E113 PolarHBondContact O-N 3.39Å; S110-E113 PolarHBondContact O-N 2.76Å; E113-V116 PolarHBondContact O-N 3.47Å; E113-A117 VanDerWaalsContact O-CB 3.28Å; E113-A117 WeakPolarHBondContact O-CB 3.34Å; E113-A117 PolarHBondContact O-N 3.13Å; E113-F129 HydrophobicContact CG-CD1 3.77Å; E113-F129 HydrophobicContact CG-CE1 3.44Å; E113-F129 VanDerWaalsContact CG-CE1 3.44Å; E113-F129 HydrophobicContact CG-CZ 4.41Å; E113-F129 VanDerWaalsContact OE1-CD1 3.32Å; E113-F129 WeakPolarHBondContact OE1-CD1 3.25Å; E113-R131 IonicContact OE1-NH2 2.71Å; E113-R131 PolarHBondContact OE1-NH2 3.27Å
114A93Very high89.1Confident0 Ų063 Ų630%032%0.322CS..Hα-helixtrans-68.8-36174.600000114.4I13 P25 L52 F69 S110 W111 K112 A117 M118I13-A114 HydrophobicContact CG2-CB 4.46Å; P25-A114 HydrophobicContact CB-CB 3.58Å; P25-A114 HydrophobicContact CG-CB 4.06Å; L52-A114 HydrophobicContact CD1-CB 3.63Å; F69-A114 HydrophobicContact CD1-CB 4.42Å; F69-A114 HydrophobicContact CD2-CB 4.2Å; F69-A114 HydrophobicContact CE1-CB 3.83Å; F69-A114 HydrophobicContact CE2-CB 3.57Å; F69-A114 HydrophobicContact CZ-CB 3.37Å; S110-A114 WeakPolarHBondContact O-CB 3.46Å; S110-A114 PolarHBondContact O-N 2.81Å; W111-A114 PolarHBondContact O-N 3.26Å; K112-A114 VanDerWaalsContact C-N 3.26Å; K112-A114 PolarHBondContact O-N 3.19Å; A114-A117 PolarHBondContact O-N 3.27Å; A114-M118 WeakPolarHBondContact O-CB 3.5Å; A114-M118 PolarHBondContact O-N 3.23Å
115E94.2Very high89.5Confident60 Ų6058.7 Ų58.728%0.2830%0.303SS..Hα-helixtrans-66.8-37.7172.8-77.117316800112F69 K72 W111 K112 N119F69-E115 HydrophobicContact CE1-CG 4.11Å; F69-E115 HydrophobicContact CZ-CG 3.98Å; K72-E115 VanDerWaalsContact CB-OE1 3.25Å; K72-E115 WeakPolarHBondContact CB-OE1 3.41Å; K72-E115 PolarHBondContact N-OE1 3Å; W111-E115 WeakPolarHBondContact CZ3-OE2 3.06Å; W111-E115 WeakPolarHBondContact O-CG 3.26Å; W111-E115 PolarHBondContact O-N 3.47Å; K112-E115 PolarHBondContact O-N 2.93Å; E115-N119 PolarHBondContact O-ND2 3.33Å
116V92.2Very high89.7Confident84 Ų8457.6 Ų57.651%0.50929%0.291SS..Hα-helixtrans-65.4-44.8170.2176.40000110.8K112 E113 M118 N119 F129K112-V116 WeakPolarHBondContact O-CG2 3.38Å; K112-V116 PolarHBondContact O-N 2.84Å; E113-V116 PolarHBondContact O-N 3.47Å; V116-M118 VanDerWaalsContact C-N 3.32Å; V116-M118 PolarHBondContact O-N 3.21Å; V116-N119 PolarHBondContact O-N 2.8Å; V116-F129 HydrophobicContact CB-CZ 4.5Å; V116-F129 HydrophobicContact CG1-CZ 4.07Å
117A91.1Very high89.5Confident0 Ų062.8 Ų62.80%032%0.315CS..Hα-helixtrans-63.6-34.4179.200000113.2I13 E113 A114 N119 L120 R125 F129I13-A117 HydrophobicContact CD1-CB 3.65Å; E113-A117 VanDerWaalsContact O-CB 3.28Å; E113-A117 WeakPolarHBondContact O-CB 3.34Å; E113-A117 PolarHBondContact O-N 3.13Å; A114-A117 PolarHBondContact O-N 3.27Å; A117-N119 VanDerWaalsContact C-N 3.26Å; A117-N119 PolarHBondContact O-N 3.17Å; A117-L120 PolarHBondContact O-N 2.78Å; A117-R125 HydrophobicContact CB-CG 4.16Å; A117-R125 PolarHBondContact O-NE 2.84Å; A117-R125 PolarHBondContact O-NH2 3.2Å; A117-F129 HydrophobicContact CB-CD2 3.59Å; A117-F129 HydrophobicContact CB-CE2 3.49Å; A117-F129 VanDerWaalsContact CB-CE2 3.49Å; A117-F129 HydrophobicContact CB-CG 4.23Å; A117-F129 HydrophobicContact CB-CZ 4.06Å
118M90.1Very high89.3Confident70 Ų7067.1 Ų67.135%0.34533%0.331SS..Hα-helixtrans-63-32.6178.4-169.1172.673.100112.2I13 F69 A114 V116 L120 R125I13-M118 HydrophobicContact CD1-CB 4.41Å; F69-M118 HydrophobicContact CD1-CB 4.41Å; F69-M118 HydrophobicContact CD1-CG 4.48Å; F69-M118 HydrophobicContact CD1-SD 3.75Å; F69-M118 HydrophobicContact CE1-CB 4.39Å; F69-M118 HydrophobicContact CE1-SD 4Å; A114-M118 WeakPolarHBondContact O-CB 3.5Å; A114-M118 PolarHBondContact O-N 3.23Å; V116-M118 VanDerWaalsContact C-N 3.32Å; V116-M118 PolarHBondContact O-N 3.21Å; M118-L120 VanDerWaalsContact C-N 3.27Å; M118-L120 PolarHBondContact O-N 3.39Å; M118-R125 PolarHBondContact O-NH2 3.25Å; M118-R125 VanDerWaalsContact O-NH2 3.16Å
119N89Confident89.2Confident133 Ų13365.3 Ų65.371%0.71132%0.321SS*.THydrogen-bonded Turntrans-81.11.7179.1-65.4-24.8000114.3E115 V116 A117E115-N119 PolarHBondContact O-ND2 3.33Å; V116-N119 PolarHBondContact O-N 2.8Å; A117-N119 VanDerWaalsContact C-N 3.26Å; A117-N119 PolarHBondContact O-N 3.17Å
120L89Confident88.8Confident24 Ų2461.2 Ų61.213%0.12631%0.306CS..SBendtrans-102.9153.9174.8-55.6-171.5000111.7A117 M118 E124 R125 R128 F129A117-L120 PolarHBondContact O-N 2.78Å; M118-L120 VanDerWaalsContact C-N 3.27Å; M118-L120 PolarHBondContact O-N 3.39Å; L120-E124 HydrophobicContact CB-CB 3.97Å; L120-E124 HydrophobicContact CD1-CB 4.18Å; L120-R125 HydrophobicContact CB-CB 4.3Å; L120-R125 PolarHBondContact O-NH2 2.96Å; L120-R128 HydrophobicContact CD1-CB 4.42Å; L120-R128 HydrophobicContact CD1-CG 4.44Å; L120-R128 VanDerWaalsContact CD2-NH1 3.3Å; L120-F129 HydrophobicContact CD1-CD2 4.39Å; L120-F129 HydrophobicContact CD1-CE2 3.69Å
121T88.4Confident88Confident82 Ų8266.1 Ų66.150%0.50332%0.324SS..  trans-60.7159.1167.363.10000111.2N123 E124 R125T121-N123 PolarHBondContact O-N 3.17Å; T121-E124 WeakPolarHBondContact CB-OE2 3.29Å; T121-E124 WeakPolarHBondContact CG2-OE2 3.43Å; T121-E124 PolarHBondContact N-OE2 3.03Å; T121-E124 PolarHBondContact O-N 3.26Å; T121-E124 VanDerWaalsContact OG1-CG 3.3Å; T121-E124 WeakPolarHBondContact OG1-CG 3.5Å; T121-E124 PolarHBondContact OG1-N 3.4Å; T121-E124 PolarHBondContact OG1-OE2 2.78Å; T121-R125 WeakPolarHBondContact O-CB 3.47Å; T121-R125 PolarHBondContact O-N 3.29Å
122V87.1Confident86.5Confident63 Ų6365.4 Ų65.438%0.38232%0.323SS..Hα-helixtrans-53-40.3179.4176.50000111.6V10 I126V10-V122 WeakPolarHBondContact O-CG1 3.29Å; V122-I126 HydrophobicContact CG1-CD1 3.82Å; V122-I126 WeakPolarHBondContact O-CB 3.47Å; V122-I126 WeakPolarHBondContact O-CD1 3.26Å; V122-I126 VanDerWaalsContact O-CG1 3.23Å; V122-I126 WeakPolarHBondContact O-CG1 3.18Å; V122-I126 PolarHBondContact O-N 2.77Å
123N81.1Confident84.6Confident125 Ų12565.5 Ų65.567%0.66834%0.338SS*.Hα-helixtrans-71-53.3-179-64.4-11.2000112.3T121 R125 I126 E127T121-N123 PolarHBondContact O-N 3.17Å; N123-R125 PolarHBondContact O-N 3.46Å; N123-I126 PolarHBondContact O-N 2.88Å; N123-I126 VanDerWaalsContact O-N 3.13Å; N123-E127 WeakPolarHBondContact O-CB 3.22Å; N123-E127 PolarHBondContact O-N 3.38Å
124E86.6Confident82.4Confident59 Ų5966 Ų6628%0.27634%0.344SS..Hα-helixtrans-57.5-31.9176.1-70.6171.39900112.3L120 T121 R128L120-E124 HydrophobicContact CB-CB 3.97Å; L120-E124 HydrophobicContact CD1-CB 4.18Å; T121-E124 WeakPolarHBondContact CB-OE2 3.29Å; T121-E124 WeakPolarHBondContact CG2-OE2 3.43Å; T121-E124 PolarHBondContact N-OE2 3.03Å; T121-E124 PolarHBondContact O-N 3.26Å; T121-E124 VanDerWaalsContact OG1-CG 3.3Å; T121-E124 WeakPolarHBondContact OG1-CG 3.5Å; T121-E124 PolarHBondContact OG1-N 3.4Å; T121-E124 PolarHBondContact OG1-OE2 2.78Å; E124-R128 WeakPolarHBondContact O-CB 3.23Å; E124-R128 WeakPolarHBondContact O-CG 3.44Å; E124-R128 PolarHBondContact O-N 3Å; E124-R128 IonicContact OE1-CZ 3.65Å; E124-R128 IonicContact OE1-NH2 3.81Å; E124-R128 PolarHBondContact OE1-NH2 2.77Å
125R91.3Very high80Confident28 Ų2875.1 Ų75.111%0.10638%0.384CS..Hα-helixtrans-70.6-46.4177-174.1-170-64.9166.73.5111.6G11 M27 A117 M118 L120 T121 N123 E127 F129G11-R125 WeakPolarHBondContact O-CD 3.29Å; G11-R125 PolarHBondContact O-NH1 3.5Å; M27-R125 HydrophobicContact SD-CG 3.74Å; A117-R125 HydrophobicContact CB-CG 4.16Å; A117-R125 PolarHBondContact O-NE 2.84Å; A117-R125 PolarHBondContact O-NH2 3.2Å; M118-R125 PolarHBondContact O-NH2 3.25Å; M118-R125 VanDerWaalsContact O-NH2 3.16Å; L120-R125 HydrophobicContact CB-CB 4.3Å; L120-R125 PolarHBondContact O-NH2 2.96Å; T121-R125 WeakPolarHBondContact O-CB 3.47Å; T121-R125 PolarHBondContact O-N 3.29Å; N123-R125 PolarHBondContact O-N 3.46Å; R125-E127 PolarHBondContact O-N 3.39Å; R125-F129 HydrophobicContact CG-CD2 4.17Å; R125-F129 WeakPolarHBondContact O-CA 3.4Å; R125-F129 WeakPolarHBondContact O-CB 3.06Å; R125-F129 PolarHBondContact O-N 3.48Å
126I86.7Confident77.4Confident47 Ų4780.8 Ų80.824%0.24141%0.41CS..Hα-helixtrans-60.8-36.5174-72.8163.9000110.9V10 M27 Y29 V122 N123 G130V10-I126 HydrophobicContact CG1-CD1 3.88Å; V10-I126 HydrophobicContact CG1-CG1 4.31Å; M27-I126 HydrophobicContact SD-CG1 4.41Å; Y29-I126 HydrophobicContact CE2-CB 4.4Å; Y29-I126 HydrophobicContact CE2-CG1 4.38Å; Y29-I126 HydrophobicContact CE2-CG2 3.97Å; Y29-I126 PolarHBondContact OH-O 3.01Å; V122-I126 HydrophobicContact CG1-CD1 3.82Å; V122-I126 WeakPolarHBondContact O-CB 3.47Å; V122-I126 WeakPolarHBondContact O-CD1 3.26Å; V122-I126 VanDerWaalsContact O-CG1 3.23Å; V122-I126 WeakPolarHBondContact O-CG1 3.18Å; V122-I126 PolarHBondContact O-N 2.77Å; N123-I126 PolarHBondContact O-N 2.88Å; N123-I126 VanDerWaalsContact O-N 3.13Å; I126-G130 WeakPolarHBondContact O-CA 3.36Å; I126-G130 PolarHBondContact O-N 3.37Å
127E82Confident74.8Confident149 Ų14982.3 Ų82.370%0.69641%0.41SS*.Hα-helixtrans-70.9-57.6177.2-176.3-175.9-158.300112.5N123 R125N123-E127 WeakPolarHBondContact O-CB 3.22Å; N123-E127 PolarHBondContact O-N 3.38Å; R125-E127 PolarHBondContact O-N 3.39Å
128R84.6Confident72.2Confident131 Ų13187 Ų8749%0.49444%0.442SS..Hα-helixtrans-75.3-28.9-174.9-65.2-170.9-162.1149.417.6114L120 E124 R131L120-R128 HydrophobicContact CD1-CB 4.42Å; L120-R128 HydrophobicContact CD1-CG 4.44Å; L120-R128 VanDerWaalsContact CD2-NH1 3.3Å; E124-R128 WeakPolarHBondContact O-CB 3.23Å; E124-R128 WeakPolarHBondContact O-CG 3.44Å; E124-R128 PolarHBondContact O-N 3Å; E124-R128 IonicContact OE1-CZ 3.65Å; E124-R128 IonicContact OE1-NH2 3.81Å; E124-R128 PolarHBondContact OE1-NH2 2.77Å; R128-R131 PolarHBondContact O-NH1 2.9Å; R128-R131 PolarHBondContact O-NH2 2.87Å
129F87.7Confident69.8Low19 Ų1991.9 Ų91.98%0.08346%0.457CS..Hα-helixtrans-111.7-2.7-177.6-57.6-72.2000113.8M27 Q50 L52 E113 V116 A117 L120 R125M27-F129 HydrophobicContact CE-CB 3.85Å; Q50-F129 PolarHBondContact NE2-O 3.13Å; L52-F129 HydrophobicContact CD2-CB 3.91Å; L52-F129 HydrophobicContact CD2-CD1 4.31Å; L52-F129 HydrophobicContact CD2-CG 4.25Å; E113-F129 HydrophobicContact CG-CD1 3.77Å; E113-F129 HydrophobicContact CG-CE1 3.44Å; E113-F129 VanDerWaalsContact CG-CE1 3.44Å; E113-F129 HydrophobicContact CG-CZ 4.41Å; E113-F129 VanDerWaalsContact OE1-CD1 3.32Å; E113-F129 WeakPolarHBondContact OE1-CD1 3.25Å; V116-F129 HydrophobicContact CB-CZ 4.5Å; V116-F129 HydrophobicContact CG1-CZ 4.07Å; A117-F129 HydrophobicContact CB-CD2 3.59Å; A117-F129 HydrophobicContact CB-CE2 3.49Å; A117-F129 VanDerWaalsContact CB-CE2 3.49Å; A117-F129 HydrophobicContact CB-CG 4.23Å; A117-F129 HydrophobicContact CB-CZ 4.06Å; L120-F129 HydrophobicContact CD1-CD2 4.39Å; L120-F129 HydrophobicContact CD1-CE2 3.69Å; R125-F129 HydrophobicContact CG-CD2 4.17Å; R125-F129 WeakPolarHBondContact O-CA 3.4Å; R125-F129 WeakPolarHBondContact O-CB 3.06Å; R125-F129 PolarHBondContact O-N 3.48Å
130G81.2Confident67.6Low15 Ų1596.7 Ų96.716%0.15547%0.465CS..  trans-58.8136163.900000111.5Y29 I126Y29-G130 VanDerWaalsContact OH-CA 3.32Å; Y29-G130 WeakPolarHBondContact OH-CA 3.4Å; I126-G130 WeakPolarHBondContact O-CA 3.36Å; I126-G130 PolarHBondContact O-N 3.37Å
131R74.3Confident65.6Low102 Ų10298.6 Ų98.639%0.38548%0.475SS..  trans-133.814.7175.2-52.1-76.8178.2-100.9-4.7111.9V56 R58 E113 R128V56-R131 HydrophobicContact CB-CB 4.26Å; V56-R131 HydrophobicContact CB-CG 4.47Å; V56-R131 HydrophobicContact CG1-CB 3.37Å; V56-R131 HydrophobicContact CG1-CG 3.92Å; V56-R131 HydrophobicContact CG2-CB 3.82Å; V56-R131 HydrophobicContact CG2-CG 3.66Å; R58-R131 PolarHBondContact NH2-O 2.98Å; E113-R131 IonicContact OE1-NH2 2.71Å; E113-R131 PolarHBondContact OE1-NH2 3.27Å; R128-R131 PolarHBondContact O-NH1 2.9Å; R128-R131 PolarHBondContact O-NH2 2.87Å
132I61.7Low64.1Low27 Ų2799 Ų9914%0.13847%0.474CS..SBendtrans-118.3122.9159.7-57.1163.7000105.1Y29 H30 P32 R58 V134Y29-I132 HydrophobicContact CD1-CD1 4.17Å; Y29-I132 HydrophobicContact CE1-CB 4.13Å; Y29-I132 HydrophobicContact CE1-CD1 4.49Å; H30-I132 VanDerWaalsContact O-CD1 3.3Å; H30-I132 WeakPolarHBondContact O-CD1 3.22Å; P32-I132 HydrophobicContact CB-CD1 4.38Å; R58-I132 VanDerWaalsContact NH2-CG1 3.3Å; I132-V134 HydrophobicContact CB-CG2 4.3Å; I132-V134 HydrophobicContact CG2-CG2 3.97Å; I132-V134 PolarHBondContact O-N 3.46Å
133S52.2Low62.6Low117 Ų117104.8 Ų104.882%0.81849%0.494SS*.  trans-73.987.6159.6-173.20000106.6K135S133-K135 PolarHBondContact O-N 3.21Å; S133-K135 VanDerWaalsContact O-N 3.1Å
134V46.6Very low61.6Low50 Ų50102 Ų10230%0.30349%0.488SS..  trans-63.8111.5166-177.70000104.2Y29 H30 I132 Q136Y29-V134 HydrophobicContact CE1-CG2 4.1Å; H30-V134 HydrophobicContact CB-CG2 3.76Å; I132-V134 HydrophobicContact CB-CG2 4.3Å; I132-V134 HydrophobicContact CG2-CG2 3.97Å; I132-V134 PolarHBondContact O-N 3.46Å; V134-Q136 PolarHBondContact O-N 3.12Å
135K43.5Very low59.9Low192 Ų192101.5 Ų101.584%0.83549%0.486SS*.  trans-56.1109.1172-72.2-174.8176.8-176.60106.4S133 K137S133-K135 PolarHBondContact O-N 3.21Å; S133-K135 VanDerWaalsContact O-N 3.1Å; K135-K137 PolarHBondContact O-N 2.94Å
136Q38.8Very low58Low180 Ų180103.3 Ų103.384%0.84150%0.496SS*.  trans-53137.4166.1-74.2-177.1-58.100106.7V134 S138V134-Q136 PolarHBondContact O-N 3.12Å; Q136-S138 PolarHBondContact O-N 2.94Å
137K38.5Very low56.7Low116 Ų116102.6 Ų102.650%0.50450%0.5SS..SBendtrans-46.4134176.1-71.2-170.5-173.5-177.20108.6K135 R139 D219K135-K137 PolarHBondContact O-N 2.94Å; K137-R139 PolarHBondContact O-N 2.84Å; K137-D219 IonicContact NZ-OD1 3.72Å; K137-D219 PolarHBondContact NZ-OD1 2.75Å; K137-D219 IonicContact NZ-OD2 3.14Å; K137-D219 PolarHBondContact NZ-OD2 3.48Å
138S36.3Very low55.8Low97 Ų97101.9 Ų101.968%0.67850%0.497SS*.  trans-12.9117.5-171-159.10000114.3Q136 R140Q136-S138 PolarHBondContact O-N 2.94Å; S138-R140 PolarHBondContact O-N 2.81Å
139R39.9Very low54.4Low174 Ų17498.5 Ų98.566%0.65749%0.488SS*.  trans-49116.2161.2169.1-171.5166.3176-0.1105.6K137 L141 E145K137-R139 PolarHBondContact O-N 2.84Å; R139-L141 PolarHBondContact O-N 3.17Å; R139-E145 IonicContact CZ-OE1 2.63Å; R139-E145 VanDerWaalsContact CZ-OE1 3.23Å; R139-E145 IonicContact CZ-OE2 2.75Å; R139-E145 IonicContact NE-OE2 2.74Å; R139-E145 IonicContact NH1-OE1 3.22Å; R139-E145 IonicContact NH2-OE1 2.65Å; R139-E145 PolarHBondContact NH2-OE1 3.3Å; R139-E145 IonicContact NH2-OE2 2.92Å; R139-E145 PolarHBondContact NH2-OE2 2.94Å
140R42.5Very low53.1Low233 Ų233100.5 Ų100.588%0.87950%0.499SS*.  trans-55.7115.8167.7-84.9-174.8168.8176.7-4.9106.9S138 D142S138-R140 PolarHBondContact O-N 2.81Å; R140-D142 PolarHBondContact O-N 3.4Å
141L47.4Very low52.3Low64 Ų64106.6 Ų106.634%0.33552%0.524SS..  trans-52.2132.7156.7-61.1168.9000105.9R139 E145 E146 L149 F217R139-L141 PolarHBondContact O-N 3.17Å; L141-E145 HydrophobicContact CB-CB 3.85Å; L141-E145 HydrophobicContact CD2-CB 3.85Å; L141-E145 HydrophobicContact CG-CB 4.43Å; L141-E146 HydrophobicContact CB-CB 4.26Å; L141-L149 HydrophobicContact CD1-CD2 3.74Å; L141-F217 HydrophobicContact CD1-CE1 4.3Å
142D55Low51.9Low90 Ų90107 Ų10748%0.48153%0.533SS..  trans-71.3172.1167.677.638.9000110R140 A144 E145 E146R140-D142 PolarHBondContact O-N 3.4Å; D142-A144 PolarHBondContact O-N 2.78Å; D142-A144 VanDerWaalsContact O-N 3.12Å; D142-A144 WeakPolarHBondContact OD1-CA 3.39Å; D142-A144 WeakPolarHBondContact OD1-CB 3.21Å; D142-A144 PolarHBondContact OD1-N 2.8Å; D142-E145 PolarHBondContact N-OE2 2.72Å; D142-E145 PolarHBondContact O-N 3.02Å; D142-E145 VanDerWaalsContact O-N 3.1Å; D142-E145 PolarHBondContact OD1-N 2.88Å; D142-E145 VanDerWaalsContact OD1-N 3.1Å; D142-E146 VanDerWaalsContact O-CB 3.25Å; D142-E146 WeakPolarHBondContact O-CB 3.33Å; D142-E146 PolarHBondContact O-N 3.44Å
143K55.9Low52Low186 Ų186108.3 Ų108.381%0.80954%0.539SS*.Hα-helixtrans-63.9-18.2-175.4-73.5-162.3171.2-163.80114.5G147K143-G147 PolarHBondContact O-N 3.28Å
144A59.8Low52.5Low65 Ų65104 Ų10454%0.53751%0.509SS..Hα-helixtrans-84.3-41.6172.100000110.8D142 E146 G147 E148D142-A144 PolarHBondContact O-N 2.78Å; D142-A144 VanDerWaalsContact O-N 3.12Å; D142-A144 WeakPolarHBondContact OD1-CA 3.39Å; D142-A144 WeakPolarHBondContact OD1-CB 3.21Å; D142-A144 PolarHBondContact OD1-N 2.8Å; A144-E146 VanDerWaalsContact C-N 3.34Å; A144-E146 PolarHBondContact O-N 3.47Å; A144-G147 CarbonylContact O-C 3.59Å; A144-G147 WeakPolarHBondContact O-CA 3.33Å; A144-G147 PolarHBondContact O-N 2.85Å; A144-G147 VanDerWaalsContact O-N 3.14Å; A144-E148 PolarHBondContact O-N 3.34Å
145E51.6Low53.4Low49 Ų49107.9 Ų107.923%0.22953%0.528CS..Hα-helixtrans-66.8-33.6173.9-61.4-176.8128.500112.6R139 L141 D142 G147 L149R139-E145 IonicContact CZ-OE1 2.63Å; R139-E145 VanDerWaalsContact CZ-OE1 3.23Å; R139-E145 IonicContact CZ-OE2 2.75Å; R139-E145 IonicContact NE-OE2 2.74Å; R139-E145 IonicContact NH1-OE1 3.22Å; R139-E145 IonicContact NH2-OE1 2.65Å; R139-E145 PolarHBondContact NH2-OE1 3.3Å; R139-E145 IonicContact NH2-OE2 2.92Å; R139-E145 PolarHBondContact NH2-OE2 2.94Å; L141-E145 HydrophobicContact CB-CB 3.85Å; L141-E145 HydrophobicContact CD2-CB 3.85Å; L141-E145 HydrophobicContact CG-CB 4.43Å; D142-E145 PolarHBondContact N-OE2 2.72Å; D142-E145 PolarHBondContact O-N 3.02Å; D142-E145 VanDerWaalsContact O-N 3.1Å; D142-E145 PolarHBondContact OD1-N 2.88Å; D142-E145 VanDerWaalsContact OD1-N 3.1Å; E145-G147 VanDerWaalsContact C-N 3.35Å; E145-L149 WeakPolarHBondContact O-CB 3.37Å; E145-L149 PolarHBondContact O-N 3.04Å
146E52.2Low54.4Low66 Ų66101.8 Ų101.831%0.30851%0.507SS..Hα-helixtrans-67.3-37.4170.7-176.3177.5-147.400110.7L141 D142 A144 L150 F217L141-E146 HydrophobicContact CB-CB 4.26Å; D142-E146 VanDerWaalsContact O-CB 3.25Å; D142-E146 WeakPolarHBondContact O-CB 3.33Å; D142-E146 PolarHBondContact O-N 3.44Å; A144-E146 VanDerWaalsContact C-N 3.34Å; A144-E146 PolarHBondContact O-N 3.47Å; E146-L150 HydrophobicContact CG-CD1 4.41Å; E146-L150 WeakPolarHBondContact O-CD1 3.49Å; E146-L150 PolarHBondContact O-N 2.95Å; E146-F217 HydrophobicContact CG-CE1 4.01Å; E146-F217 HydrophobicContact CG-CZ 4.31Å
147G59.4Low55.7Low32 Ų3297.7 Ų97.733%0.3350%0.496SS..Hα-helixtrans-64.6-54.9172.400000112.7K143 A144 E145 L149 L150 E151K143-G147 PolarHBondContact O-N 3.28Å; A144-G147 CarbonylContact O-C 3.59Å; A144-G147 WeakPolarHBondContact O-CA 3.33Å; A144-G147 PolarHBondContact O-N 2.85Å; A144-G147 VanDerWaalsContact O-N 3.14Å; E145-G147 VanDerWaalsContact C-N 3.35Å; G147-L149 PolarHBondContact O-N 3.05Å; G147-L150 PolarHBondContact O-N 2.94Å; G147-L150 VanDerWaalsContact O-N 3.12Å; G147-E151 WeakPolarHBondContact O-CB 3.36Å; G147-E151 PolarHBondContact O-N 3.17Å
148E63.1Low57.3Low134 Ų13493.4 Ų93.463%0.62648%0.478SS*.Hα-helixtrans-55.2-38.9176-79.1-174.3153.200111.5A144 E151 L152A144-E148 PolarHBondContact O-N 3.34Å; E148-E151 PolarHBondContact O-N 2.86Å; E148-L152 WeakPolarHBondContact O-CB 3.25Å; E148-L152 PolarHBondContact O-N 2.76Å
149L54.9Low59Low61 Ų6191.7 Ų91.732%0.31946%0.464SS..Hα-helixtrans-69.3-42.1177.3-166.274.1000112.3L141 E145 G147 E151 M153L141-L149 HydrophobicContact CD1-CD2 3.74Å; E145-L149 WeakPolarHBondContact O-CB 3.37Å; E145-L149 PolarHBondContact O-N 3.04Å; G147-L149 PolarHBondContact O-N 3.05Å; L149-E151 VanDerWaalsContact C-N 3.3Å; L149-E151 PolarHBondContact O-N 3.29Å; L149-M153 HydrophobicContact CD2-SD 4.48Å; L149-M153 HydrophobicContact CG-SD 4.12Å; L149-M153 WeakPolarHBondContact O-CB 3.45Å; L149-M153 VanDerWaalsContact O-CG 3.24Å; L149-M153 WeakPolarHBondContact O-CG 3.48Å; L149-M153 PolarHBondContact O-N 2.9Å
150L59.9Low60.4Low61 Ų6187.9 Ų87.932%0.31946%0.456SS..Hα-helixtrans-64.2-36.5173.3-97.480.8000111.9E146 G147 M153 S154 F217E146-L150 HydrophobicContact CG-CD1 4.41Å; E146-L150 WeakPolarHBondContact O-CD1 3.49Å; E146-L150 PolarHBondContact O-N 2.95Å; G147-L150 PolarHBondContact O-N 2.94Å; G147-L150 VanDerWaalsContact O-N 3.12Å; L150-M153 PolarHBondContact O-N 2.94Å; L150-S154 PolarHBondContact O-N 3.17Å; L150-F217 HydrophobicContact CD1-CZ 4.32Å
151E65.9Low61.6Low142 Ų14280 Ų8066%0.66443%0.428SS*.Hα-helixtrans-69.2-44.8178.4-164.2157.2-151.900111G147 E148 L149 M153 S154G147-E151 WeakPolarHBondContact O-CB 3.36Å; G147-E151 PolarHBondContact O-N 3.17Å; E148-E151 PolarHBondContact O-N 2.86Å; L149-E151 VanDerWaalsContact C-N 3.3Å; L149-E151 PolarHBondContact O-N 3.29Å; E151-M153 VanDerWaalsContact C-N 3.31Å; E151-M153 PolarHBondContact O-N 2.81Å; E151-S154 WeakPolarHBondContact O-CB 3.27Å; E151-S154 PolarHBondContact O-N 3.39Å; E151-S154 PolarHBondContact O-OG 3.19Å
152L65.3Low63.1Low111 Ų11178.3 Ų78.358%0.58142%0.419SS*.Hα-helixtrans-59.4-38.4170.7-112.983.5000113E148E148-L152 WeakPolarHBondContact O-CB 3.25Å; E148-L152 PolarHBondContact O-N 2.76Å
153M63Low64.4Low54 Ų5477.1 Ų77.127%0.26641%0.41SS..Hα-helixtrans-80.6-17.7-178.5-71-179.870.400113.3L149 L150 E151 N155 V156 R207L149-M153 HydrophobicContact CD2-SD 4.48Å; L149-M153 HydrophobicContact CG-SD 4.12Å; L149-M153 WeakPolarHBondContact O-CB 3.45Å; L149-M153 VanDerWaalsContact O-CG 3.24Å; L149-M153 WeakPolarHBondContact O-CG 3.48Å; L149-M153 PolarHBondContact O-N 2.9Å; L150-M153 PolarHBondContact O-N 2.94Å; E151-M153 VanDerWaalsContact C-N 3.31Å; E151-M153 PolarHBondContact O-N 2.81Å; M153-N155 PolarHBondContact O-N 3Å; M153-N155 VanDerWaalsContact O-N 3.12Å; M153-V156 WeakPolarHBondContact O-CB 3.1Å; M153-V156 PolarHBondContact O-N 3.48Å; M153-R207 WeakPolarHBondContact O-CD 3.3Å; M153-R207 PolarHBondContact O-NE 3.32Å
154S62.5Low65.5Low26 Ų2670.9 Ų70.918%0.18239%0.394CS..THydrogen-bonded Turntrans-54.3-34.7-172.7650000114.8L150 E151 I203 A204L150-S154 PolarHBondContact O-N 3.17Å; E151-S154 WeakPolarHBondContact O-CB 3.27Å; E151-S154 PolarHBondContact O-N 3.39Å; E151-S154 PolarHBondContact O-OG 3.19Å; S154-I203 CarbonylContact O-C 3.56Å; S154-I203 WeakPolarHBondContact O-CG2 3.12Å; S154-A204 PolarHBondContact O-N 3.12Å
155N66.5Low66.5Low132 Ų13272 Ų7271%0.70639%0.388SS*.THydrogen-bonded Turntrans-100.74.1-178.3-66.3-68.7000113.8M153M153-N155 PolarHBondContact O-N 3Å; M153-N155 VanDerWaalsContact O-N 3.12Å
156V64Low68.3Low65 Ų6569.6 Ų69.639%0.39438%0.377SS..SBendtrans-84122.7-179.8-1780000108.9M153 I203 R207M153-V156 WeakPolarHBondContact O-CB 3.1Å; M153-V156 PolarHBondContact O-N 3.48Å; V156-I203 WeakPolarHBondContact O-CG2 3.23Å; V156-R207 PolarHBondContact O-NE 3.11Å; V156-R207 PolarHBondContact O-NH2 3.1Å
157P67Low70.2Confident93 Ų9368.4 Ų68.460%0.60437%0.372SS*.PPolyproline II helixtrans-52.9151175.4-27.235.7000112.7R207P157-R207 PolarHBondContact O-NH2 2.92Å
158L71.3Confident71.6Confident27 Ų2770.5 Ų70.514%0.14138%0.382CS..PPolyproline II helixtrans-79.3150.4174.6-70.972.7000109.5E162 E163 I203 K206 R207 L210L158-E162 WeakPolarHBondContact CA-OE2 3.39Å; L158-E162 HydrophobicContact CB-CB 3.8Å; L158-E162 HydrophobicContact CD2-CB 4.32Å; L158-E162 HydrophobicContact CG-CB 4.17Å; L158-E163 HydrophobicContact CB-CB 4.13Å; L158-E163 HydrophobicContact CD2-CB 4.18Å; L158-I203 HydrophobicContact CD1-CG2 4.03Å; L158-K206 HydrophobicContact CD1-CB 3.96Å; L158-K206 HydrophobicContact CD2-CB 3.95Å; L158-R207 HydrophobicContact CD1-CG 3.7Å; L158-R207 HydrophobicContact CG-CG 4.09Å; L158-L210 HydrophobicContact CD2-CD1 3.87Å; L158-L210 HydrophobicContact CG-CD1 4.28Å
159T72.2Confident72.8Confident60 Ų6064.9 Ų64.937%0.36836%0.357SS..PPolyproline II helixtrans-70.3170.1158.9840000110.8E161 E162 E163T159-E161 WeakPolarHBondContact CB-OE2 3.48Å; T159-E161 PolarHBondContact O-N 3.45Å; T159-E161 PolarHBondContact OG1-N 3.09Å; T159-E161 PolarHBondContact OG1-OE2 2.95Å; T159-E162 HydrophobicContact CG2-CG 4.46Å; T159-E162 PolarHBondContact N-OE2 3.41Å; T159-E162 VanDerWaalsContact N-OE2 3.08Å; T159-E162 PolarHBondContact O-N 2.91Å; T159-E162 PolarHBondContact OG1-N 3.03Å; T159-E162 VanDerWaalsContact OG1-N 3.11Å; T159-E163 WeakPolarHBondContact O-CB 3.45Å; T159-E163 PolarHBondContact O-N 3.22Å
160I68.7Low74.6Confident95 Ų9562.3 Ų62.349%0.48734%0.343SS..Hα-helixtrans-62.1-36.2175.7-65.7167.3000110.6A164I160-A164 VanDerWaalsContact O-CB 3.29Å; I160-A164 WeakPolarHBondContact O-CB 3.33Å; I160-A164 PolarHBondContact O-N 2.9Å
161E69.3Low76.2Confident66 Ų6660.1 Ų60.131%0.30833%0.331SS..Hα-helixtrans-69.3-46.6175.8-56.164.5-123.400110.9T159 E163 A164 E165 R826T159-E161 WeakPolarHBondContact CB-OE2 3.48Å; T159-E161 PolarHBondContact O-N 3.45Å; T159-E161 PolarHBondContact OG1-N 3.09Å; T159-E161 PolarHBondContact OG1-OE2 2.95Å; E161-E163 VanDerWaalsContact C-N 3.33Å; E161-E163 PolarHBondContact O-N 3.06Å; E161-A164 PolarHBondContact O-N 3.06Å; E161-E165 WeakPolarHBondContact O-CB 3.41Å; E161-E165 PolarHBondContact O-N 2.96Å; E161-R826 IonicContact OE1-CZ 3.47Å; E161-R826 IonicContact OE1-NE 2.63Å; E161-R826 PolarHBondContact OE1-NE 3.15Å; E161-R826 VanDerWaalsContact OE1-NE 3.13Å; E161-R826 IonicContact OE1-NH1 3.74Å; E161-R826 PolarHBondContact OE1-NH1 2.93Å; E161-R826 IonicContact OE1-NH2 3.22Å; E161-R826 IonicContact OE2-CZ 2.82Å; E161-R826 IonicContact OE2-NE 2.68Å; E161-R826 IonicContact OE2-NH1 3.74Å; E161-R826 PolarHBondContact OE2-NH1 3.39Å; E161-R826 VanDerWaalsContact OE2-NH1 3.13Å
162E77.7Confident77.2Confident30 Ų3059 Ų5914%0.1432%0.324CS..Hα-helixtrans-58.6-44.7173.9-79.5-169.1127.100110.7L158 T159 S166 R207 L210L158-E162 WeakPolarHBondContact CA-OE2 3.39Å; L158-E162 HydrophobicContact CB-CB 3.8Å; L158-E162 HydrophobicContact CD2-CB 4.32Å; L158-E162 HydrophobicContact CG-CB 4.17Å; T159-E162 HydrophobicContact CG2-CG 4.46Å; T159-E162 PolarHBondContact N-OE2 3.41Å; T159-E162 VanDerWaalsContact N-OE2 3.08Å; T159-E162 PolarHBondContact O-N 2.91Å; T159-E162 PolarHBondContact OG1-N 3.03Å; T159-E162 VanDerWaalsContact OG1-N 3.11Å; E162-S166 WeakPolarHBondContact O-CB 3.38Å; E162-S166 PolarHBondContact O-N 2.8Å; E162-R207 IonicContact OE1-CZ 1.8Å; E162-R207 IonicContact OE1-NH1 3.34Å; E162-R207 PolarHBondContact OE1-NH1 3.28Å; E162-R207 IonicContact OE1-NH2 3.56Å; E162-R207 PolarHBondContact OE1-NH2 3.47Å; E162-R207 IonicContact OE2-CZ 2.72Å; E162-R207 IonicContact OE2-NH1 2.69Å; E162-R207 IonicContact OE2-NH2 3.54Å; E162-R207 PolarHBondContact OE2-NH2 2.77Å; E162-L210 HydrophobicContact CB-CD1 3.7Å; E162-L210 HydrophobicContact CG-CD1 3.98Å; E162-L210 WeakPolarHBondContact O-CD2 3.33Å
163E82Confident78.3Confident64 Ų6456.3 Ų56.330%0.29931%0.311SS..Hα-helixtrans-67.5-36.8178.3-179.3143.1-150.500112.1L158 T159 E161 L167 W198 K206L158-E163 HydrophobicContact CB-CB 4.13Å; L158-E163 HydrophobicContact CD2-CB 4.18Å; T159-E163 WeakPolarHBondContact O-CB 3.45Å; T159-E163 PolarHBondContact O-N 3.22Å; E161-E163 VanDerWaalsContact C-N 3.33Å; E161-E163 PolarHBondContact O-N 3.06Å; E163-L167 WeakPolarHBondContact O-CB 3.27Å; E163-L167 PolarHBondContact O-N 3.09Å; E163-W198 HydrophobicContact CG-CZ2 4.07Å; E163-W198 PolarHBondContact OE1-NE1 3.28Å; E163-K206 IonicContact OE1-NZ 3.36Å; E163-K206 PolarHBondContact OE1-NZ 2.74Å
164A78.9Confident79.6Confident56 Ų5655.8 Ų55.846%0.46331%0.308SS..Hα-helixtrans-68.8-45.6175.400000113.3I160 E161 S166 S168I160-A164 VanDerWaalsContact O-CB 3.29Å; I160-A164 WeakPolarHBondContact O-CB 3.33Å; I160-A164 PolarHBondContact O-N 2.9Å; E161-A164 PolarHBondContact O-N 3.06Å; A164-S166 VanDerWaalsContact C-N 3.3Å; A164-S166 PolarHBondContact O-N 3.44Å; A164-S168 WeakPolarHBondContact O-CB 3.41Å; A164-S168 PolarHBondContact O-N 3.2Å
165E81.1Confident81Confident87 Ų8754.9 Ų54.941%0.40730%0.301SS..Hα-helixtrans-63.6-38.2174.1-74.8-169.8174.700111.3E161 S168 T169 L210E161-E165 WeakPolarHBondContact O-CB 3.41Å; E161-E165 PolarHBondContact O-N 2.96Å; E165-S168 PolarHBondContact O-N 2.96Å; E165-T169 WeakPolarHBondContact O-CB 3.41Å; E165-T169 PolarHBondContact O-N 2.98Å; E165-T169 PolarHBondContact O-OG1 2.91Å; E165-L210 HydrophobicContact CB-CD2 3.79Å
166S90.1Very high81.9Confident0 Ų052.5 Ų52.50%029%0.288CS..Hα-helixtrans-67.8-47.1178-163.80000112.3E162 A164 S168 T169 F170 W198 K206E162-S166 WeakPolarHBondContact O-CB 3.38Å; E162-S166 PolarHBondContact O-N 2.8Å; A164-S166 VanDerWaalsContact C-N 3.3Å; A164-S166 PolarHBondContact O-N 3.44Å; S166-S168 VanDerWaalsContact C-N 3.34Å; S166-T169 PolarHBondContact O-N 3.19Å; S166-F170 WeakPolarHBondContact O-CB 3.21Å; S166-F170 PolarHBondContact O-N 2.67Å; S166-W198 WeakPolarHBondContact OG-CH2 3.37Å; S166-K206 PolarHBondContact OG-O 3.39Å
167L91.8Very high83.2Confident40 Ų4052.8 Ų52.821%0.20929%0.286CS..Hα-helixtrans-60-44.917417363.8000110.3E163 T169 F170 L171 W198E163-L167 WeakPolarHBondContact O-CB 3.27Å; E163-L167 PolarHBondContact O-N 3.09Å; L167-T169 PolarHBondContact O-N 2.88Å; L167-F170 HydrophobicContact CD1-CD1 4.18Å; L167-F170 PolarHBondContact O-N 3.33Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.34Å; L167-L171 HydrophobicContact CD1-CG 3.84Å; L167-L171 HydrophobicContact CG-CD1 3.95Å; L167-L171 HydrophobicContact CG-CG 4.3Å; L167-L171 WeakPolarHBondContact O-CB 3.29Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.22Å; L167-L171 PolarHBondContact O-N 2.82Å; L167-W198 HydrophobicContact CB-CD2 4.27Å; L167-W198 HydrophobicContact CB-CZ2 4.2Å; L167-W198 HydrophobicContact CD1-CB 3.99Å; L167-W198 HydrophobicContact CD1-CD2 3.66Å; L167-W198 HydrophobicContact CD1-CE3 3.97Å; L167-W198 HydrophobicContact CD1-CG 3.65Å
168S88.4Confident84.3Confident76 Ų7651 Ų5153%0.53127%0.268SS..Hα-helixtrans-62.1-30.4177-174.90000113A164 E165 S166 K172A164-S168 WeakPolarHBondContact O-CB 3.41Å; A164-S168 PolarHBondContact O-N 3.2Å; E165-S168 PolarHBondContact O-N 2.96Å; S166-S168 VanDerWaalsContact C-N 3.34Å; S168-K172 WeakPolarHBondContact O-CB 3.32Å; S168-K172 PolarHBondContact O-N 3.11Å
169T88.1Confident85.2Confident17 Ų1752.6 Ų52.610%0.10428%0.275CS..Hα-helixtrans-82.9-41.6179.5-540000111.1E165 S166 L167 K172 D173 Y209E165-T169 WeakPolarHBondContact O-CB 3.41Å; E165-T169 PolarHBondContact O-N 2.98Å; E165-T169 PolarHBondContact O-OG1 2.91Å; S166-T169 PolarHBondContact O-N 3.19Å; L167-T169 PolarHBondContact O-N 2.88Å; T169-K172 PolarHBondContact O-N 2.84Å; T169-D173 WeakPolarHBondContact O-CB 3.4Å; T169-D173 PolarHBondContact O-N 3.1Å; T169-Y209 WeakPolarHBondContact CB-O 3.36Å; T169-Y209 WeakPolarHBondContact CG2-O 3.45Å
170F94Very high85.9Confident6 Ų657.5 Ų57.53%0.02629%0.294CS..Hα-helixtrans-56.5-50.9169.7159.5-98.9000112.5S166 L167 K172 D173 E174 L194 Q197 W198 L201 Y209S166-F170 WeakPolarHBondContact O-CB 3.21Å; S166-F170 PolarHBondContact O-N 2.67Å; L167-F170 HydrophobicContact CD1-CD1 4.18Å; L167-F170 PolarHBondContact O-N 3.33Å; F170-K172 VanDerWaalsContact C-N 3.28Å; F170-K172 PolarHBondContact O-N 2.89Å; F170-D173 PolarHBondContact O-N 3.36Å; F170-E174 WeakPolarHBondContact O-CB 3.39Å; F170-E174 PolarHBondContact O-N 3.26Å; F170-L194 HydrophobicContact CE1-CB 4.06Å; F170-L194 HydrophobicContact CE1-CD2 4.37Å; F170-L194 VanDerWaalsContact CE1-O 3.31Å; F170-L194 WeakPolarHBondContact CE1-O 3.42Å; F170-L194 HydrophobicContact CE2-CD2 4.36Å; F170-L194 HydrophobicContact CZ-CB 4.24Å; F170-L194 HydrophobicContact CZ-CD2 3.81Å; F170-Q197 HydrophobicContact CZ-CB 4.42Å; F170-W198 HydrophobicContact CB-CE3 4.04Å; F170-W198 HydrophobicContact CB-CZ3 3.62Å; F170-W198 AromaticContact CD1-CE3 3.52Å; F170-W198 HydrophobicContact CD1-CE3 3.52Å; F170-W198 HydrophobicContact CD1-CZ3 4.03Å; F170-W198 HydrophobicContact CD2-CE3 4.4Å; F170-W198 HydrophobicContact CD2-CZ3 4.43Å; F170-W198 HydrophobicContact CE1-CB 4.46Å; F170-W198 HydrophobicContact CE1-CE3 4.02Å; F170-W198 AromaticContact CG-CE3 3.73Å; F170-W198 HydrophobicContact CG-CE3 3.73Å; F170-W198 AromaticContact CG-CZ3 3.78Å; F170-W198 HydrophobicContact CG-CZ3 3.78Å; F170-L201 HydrophobicContact CD2-CD1 4.11Å; F170-L201 HydrophobicContact CE2-CD1 4.05Å; F170-L201 HydrophobicContact CZ-CD1 4.5Å; F170-Y209 HydrophobicContact CB-CD1 3.93Å; F170-Y209 HydrophobicContact CB-CD2 4.03Å; F170-Y209 HydrophobicContact CB-CE1 4.08Å; F170-Y209 HydrophobicContact CB-CE2 4.2Å; F170-Y209 HydrophobicContact CB-CG 3.9Å; F170-Y209 HydrophobicContact CD2-CE1 4.23Å; F170-Y209 AromaticContact CD2-CE2 3.96Å; F170-Y209 HydrophobicContact CD2-CE2 3.96Å; F170-Y209 AromaticContact CD2-CZ 3.74Å
171L91.9Very high86.8Confident15 Ų1560.4 Ų60.48%0.07930%0.303CS..Hα-helixtrans-61.3-38179.5-71.6177.2000111.7L167 L175 E191 L194 R195L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.34Å; L167-L171 HydrophobicContact CD1-CG 3.84Å; L167-L171 HydrophobicContact CG-CD1 3.95Å; L167-L171 HydrophobicContact CG-CG 4.3Å; L167-L171 WeakPolarHBondContact O-CB 3.29Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.22Å; L167-L171 PolarHBondContact O-N 2.82Å; L171-L175 WeakPolarHBondContact O-CB 3.48Å; L171-L175 PolarHBondContact O-N 3.02Å; L171-E191 HydrophobicContact CD2-CG 4.36Å; L171-L194 HydrophobicContact CD2-CB 3.6Å; L171-R195 HydrophobicContact CD1-CG 4.07Å; L171-R195 HydrophobicContact CD2-CG 3.8Å
172K88.3Confident87.6Confident119 Ų11961.8 Ų61.852%0.51731%0.313SS..Hα-helixtrans-66.5-57.8176.4173.7-178152.9-79.90111.3S168 T169 F170 L175 D176S168-K172 WeakPolarHBondContact O-CB 3.32Å; S168-K172 PolarHBondContact O-N 3.11Å; T169-K172 PolarHBondContact O-N 2.84Å; F170-K172 VanDerWaalsContact C-N 3.28Å; F170-K172 PolarHBondContact O-N 2.89Å; K172-L175 PolarHBondContact O-N 3.11Å; K172-D176 WeakPolarHBondContact O-CB 3.44Å; K172-D176 PolarHBondContact O-N 2.85Å
173D87.9Confident88.1Confident55 Ų5565 Ų6529%0.29434%0.336SS..Hα-helixtrans-68.7-41.9-168.1-67.6-10.9000111.8T169 F170 I177T169-D173 WeakPolarHBondContact O-CB 3.4Å; T169-D173 PolarHBondContact O-N 3.1Å; F170-D173 PolarHBondContact O-N 3.36Å; D173-I177 WeakPolarHBondContact O-CB 3.48Å; D173-I177 WeakPolarHBondContact O-CD1 3.24Å; D173-I177 WeakPolarHBondContact O-CG1 3.47Å; D173-I177 PolarHBondContact O-N 3.49Å
174E91.1Very high88.3Confident43 Ų4370.5 Ų70.520%0.20136%0.362CS..Hα-helixtrans-76.3-29.3-179-171.766.2-174.300112.2F170 R178 L194F170-E174 WeakPolarHBondContact O-CB 3.39Å; F170-E174 PolarHBondContact O-N 3.26Å; E174-R178 HydrophobicContact CG-CG 4.46Å; E174-R178 WeakPolarHBondContact O-CB 3.46Å; E174-R178 VanDerWaalsContact O-CG 3.25Å; E174-R178 WeakPolarHBondContact O-CG 3.39Å; E174-R178 PolarHBondContact O-N 3.28Å; E174-R178 IonicContact OE1-CZ 3.67Å; E174-R178 IonicContact OE1-NE 3.93Å; E174-R178 PolarHBondContact OE1-NE 2.85Å; E174-R178 IonicContact OE1-NH2 2.7Å; E174-R178 PolarHBondContact OE1-NH2 2.97Å; E174-L194 HydrophobicContact CB-CD1 4.49Å; E174-L194 HydrophobicContact CB-CD2 3.95Å; E174-L194 HydrophobicContact CG-CD2 3.42Å; E174-L194 VanDerWaalsContact CG-CD2 3.42Å
175L89.9Confident88.4Confident7 Ų771.3 Ų71.34%0.03736%0.358CS..Hα-helixtrans-69.6-43.7171.6-172.2151.7000111.2L171 K172 I177 R178 M179 R187 L190 E191 L194L171-L175 WeakPolarHBondContact O-CB 3.48Å; L171-L175 PolarHBondContact O-N 3.02Å; K172-L175 PolarHBondContact O-N 3.11Å; L175-I177 VanDerWaalsContact C-N 3.34Å; L175-I177 PolarHBondContact O-N 3Å; L175-R178 PolarHBondContact O-N 2.93Å; L175-M179 HydrophobicContact CD2-CG 4.03Å; L175-M179 HydrophobicContact CD2-SD 3.57Å; L175-M179 VanDerWaalsContact CD2-SD 3.57Å; L175-M179 HydrophobicContact CG-CG 4.48Å; L175-M179 HydrophobicContact CG-SD 4.46Å; L175-M179 WeakPolarHBondContact O-CB 3.38Å; L175-M179 WeakPolarHBondContact O-CG 3.42Å; L175-M179 PolarHBondContact O-N 3.31Å; L175-R187 HydrophobicContact CD1-CG 4.19Å; L175-R187 HydrophobicContact CD2-CG 4.25Å; L175-L190 HydrophobicContact CG-CD2 4.13Å; L175-L190 HydrophobicContact CG-CG 4.45Å; L175-E191 HydrophobicContact CD1-CB 4Å; L175-E191 HydrophobicContact CD1-CG 4.28Å; L175-L194 HydrophobicContact CB-CD1 3.88Å
176D87.3Confident88.8Confident81 Ų8171.5 Ų71.543%0.43336%0.362SS..Hα-helixtrans-59-44.3172.9-82.3-17.6000110.9K172 Q180K172-D176 WeakPolarHBondContact O-CB 3.44Å; K172-D176 PolarHBondContact O-N 2.85Å; D176-Q180 WeakPolarHBondContact O-CB 3.36Å; D176-Q180 WeakPolarHBondContact O-CG 3.25Å; D176-Q180 PolarHBondContact O-N 3.49Å
177I89.5Confident88.8Confident71 Ų7178.8 Ų78.836%0.36439%0.389SS..Hα-helixtrans-63.6-43.2177.2-72.8165.2000112.1D173 L175 K181D173-I177 WeakPolarHBondContact O-CB 3.48Å; D173-I177 WeakPolarHBondContact O-CD1 3.24Å; D173-I177 WeakPolarHBondContact O-CG1 3.47Å; D173-I177 PolarHBondContact O-N 3.49Å; L175-I177 VanDerWaalsContact C-N 3.34Å; L175-I177 PolarHBondContact O-N 3Å; I177-K181 HydrophobicContact CG2-CD 4.31Å; I177-K181 WeakPolarHBondContact O-CG 3.35Å; I177-K181 PolarHBondContact O-N 3.04Å
178R91.8Very high88.6Confident56 Ų5683.7 Ų83.721%0.21141%0.409CS..Hα-helixtrans-74.4-39.4-178.5-71.5177.9-171-178.512.4111.7E174 L175 K181 N182 L190 L194E174-R178 HydrophobicContact CG-CG 4.46Å; E174-R178 WeakPolarHBondContact O-CB 3.46Å; E174-R178 VanDerWaalsContact O-CG 3.25Å; E174-R178 WeakPolarHBondContact O-CG 3.39Å; E174-R178 PolarHBondContact O-N 3.28Å; E174-R178 IonicContact OE1-CZ 3.67Å; E174-R178 IonicContact OE1-NE 3.93Å; E174-R178 PolarHBondContact OE1-NE 2.85Å; E174-R178 IonicContact OE1-NH2 2.7Å; E174-R178 PolarHBondContact OE1-NH2 2.97Å; L175-R178 PolarHBondContact O-N 2.93Å; R178-K181 PolarHBondContact O-N 2.85Å; R178-N182 PolarHBondContact O-N 3.1Å; R178-L190 HydrophobicContact CB-CD1 3.93Å; R178-L190 HydrophobicContact CB-CD2 3.92Å; R178-L190 HydrophobicContact CB-CG 4.48Å; R178-L190 HydrophobicContact CG-CD1 4.39Å; R178-L194 VanDerWaalsContact CZ-CD2 3.42Å; R178-L194 VanDerWaalsContact NH1-CD2 3.28Å
179M88.5Confident88.5Confident60 Ų6086.6 Ų86.630%0.29642%0.415SS..Hα-helixtrans-66.4-35.1173.9-72.3-163.975.100113L175 K181 N182 R187 L190L175-M179 HydrophobicContact CD2-CG 4.03Å; L175-M179 HydrophobicContact CD2-SD 3.57Å; L175-M179 VanDerWaalsContact CD2-SD 3.57Å; L175-M179 HydrophobicContact CG-CG 4.48Å; L175-M179 HydrophobicContact CG-SD 4.46Å; L175-M179 WeakPolarHBondContact O-CB 3.38Å; L175-M179 WeakPolarHBondContact O-CG 3.42Å; L175-M179 PolarHBondContact O-N 3.31Å; M179-K181 VanDerWaalsContact C-N 3.28Å; M179-K181 PolarHBondContact O-N 2.91Å; M179-N182 CarbonylContact O-C 3.53Å; M179-R187 HydrophobicContact CE-CB 4.48Å; M179-R187 HydrophobicContact SD-CB 4.3Å; M179-R187 HydrophobicContact SD-CG 3.88Å; M179-L190 HydrophobicContact CG-CD2 3.78Å
180Q87.2Confident88.6Confident163 Ų16386.3 Ų86.376%0.76241%0.414SS*.Hα-helixtrans-66.4-29172.8-78.3-175.817.500113.2D176D176-Q180 WeakPolarHBondContact O-CB 3.36Å; D176-Q180 WeakPolarHBondContact O-CG 3.25Å; D176-Q180 PolarHBondContact O-N 3.49Å
181K88.6Confident88.4Confident157 Ų15788.9 Ų88.968%0.68343%0.425SS*.Hα-helixtrans-84-35.5178.8-73.5171.1-178.3168.50113.3I177 R178 M179I177-K181 HydrophobicContact CG2-CD 4.31Å; I177-K181 WeakPolarHBondContact O-CG 3.35Å; I177-K181 PolarHBondContact O-N 3.04Å; R178-K181 PolarHBondContact O-N 2.85Å; M179-K181 VanDerWaalsContact C-N 3.28Å; M179-K181 PolarHBondContact O-N 2.91Å
182N85.8Confident88.2Confident95 Ų9592 Ų9251%0.50844%0.442SS..  trans-138.595175.7-97-18.1000110R178 M179 E184 L185R178-N182 PolarHBondContact O-N 3.1Å; M179-N182 CarbonylContact O-C 3.53Å; N182-E184 PolarHBondContact O-N 2.75Å; N182-L185 HydrophobicContact CB-CD1 3.66Å; N182-L185 HydrophobicContact CB-CG 3.88Å; N182-L185 PolarHBondContact O-N 3.37Å
183P87.1Confident88.3Confident98 Ų9891 Ų9164%0.63644%0.439SS*.THydrogen-bonded Turntrans-63.4-18.6175.8-24.635.9000114.5L185P183-L185 VanDerWaalsContact C-N 3.27Å; P183-L185 PolarHBondContact O-N 2.86Å
184E86.2Confident88.5Confident178 Ų17888.3 Ų88.383%0.83243%0.425SS*.THydrogen-bonded Turntrans-75.2-7.6-179.8-50.1-65.5146.200114N182N182-E184 PolarHBondContact O-N 2.75Å
185L82.6Confident88.4Confident73 Ų7391.7 Ų91.738%0.38244%0.436SS..SBendtrans-75133.6-176.1-77.4166.7000112.2N182 P183 R187 L190N182-L185 HydrophobicContact CB-CD1 3.66Å; N182-L185 HydrophobicContact CB-CG 3.88Å; N182-L185 PolarHBondContact O-N 3.37Å; P183-L185 VanDerWaalsContact C-N 3.27Å; P183-L185 PolarHBondContact O-N 2.86Å; L185-R187 PolarHBondContact O-N 3.5Å; L185-R187 VanDerWaalsContact O-N 3.15Å; L185-L190 HydrophobicContact CB-CD2 4.44Å; L185-L190 HydrophobicContact CD1-CD1 4.4Å; L185-L190 HydrophobicContact CD1-CD2 4.32Å
186D89.7Confident88.3Confident91 Ų9195 Ų9549%0.48746%0.459SS..  trans-62117.8167.9-177.1-71.9000109.7K188 M189 L190D186-K188 VanDerWaalsContact C-N 3.26Å; D186-K188 PolarHBondContact O-N 3.28Å; D186-K188 WeakPolarHBondContact OD1-CA 3.35Å; D186-K188 WeakPolarHBondContact OD1-CB 3.2Å; D186-K188 PolarHBondContact OD1-N 2.79Å; D186-M189 HydrophobicContact CB-CB 4.1Å; D186-M189 HydrophobicContact CB-CG 4.02Å; D186-M189 HydrophobicContact CB-SD 4.21Å; D186-M189 PolarHBondContact O-N 3.28Å; D186-M189 PolarHBondContact OD1-N 2.96Å; D186-L190 VanDerWaalsContact O-CB 3.27Å; D186-L190 WeakPolarHBondContact O-CB 3.38Å; D186-L190 PolarHBondContact O-N 2.92Å
187R89.1Confident88.3Confident154 Ų15494 Ų9458%0.58145%0.452SS*.Hα-helixtrans-61.5-33.1-174.7-174.2177.4-174.6-151.50.9112.9L175 M179 L185 E191L175-R187 HydrophobicContact CD1-CG 4.19Å; L175-R187 HydrophobicContact CD2-CG 4.25Å; M179-R187 HydrophobicContact CE-CB 4.48Å; M179-R187 HydrophobicContact SD-CB 4.3Å; M179-R187 HydrophobicContact SD-CG 3.88Å; L185-R187 PolarHBondContact O-N 3.5Å; L185-R187 VanDerWaalsContact O-N 3.15Å; R187-E191 PolarHBondContact O-N 2.87Å; R187-E191 VanDerWaalsContact O-N 3.08Å
188K86.9Confident88.3Confident142 Ų14291.5 Ų91.562%0.61744%0.438SS*.Hα-helixtrans-78.2-46.9-178.4-171.9-173.3171-171.40110.4D186 L190 E191 D192D186-K188 VanDerWaalsContact C-N 3.26Å; D186-K188 PolarHBondContact O-N 3.28Å; D186-K188 WeakPolarHBondContact OD1-CA 3.35Å; D186-K188 WeakPolarHBondContact OD1-CB 3.2Å; D186-K188 PolarHBondContact OD1-N 2.79Å; K188-L190 PolarHBondContact O-N 3.49Å; K188-E191 PolarHBondContact O-N 3.28Å; K188-D192 PolarHBondContact O-N 3.23Å
189M86.9Confident87.8Confident137 Ų13793.6 Ų93.668%0.67546%0.459SS*.Hα-helixtrans-56.9-37.3173.2-65.1-172.168.700111.6D186 E193D186-M189 HydrophobicContact CB-CB 4.1Å; D186-M189 HydrophobicContact CB-CG 4.02Å; D186-M189 HydrophobicContact CB-SD 4.21Å; D186-M189 PolarHBondContact O-N 3.28Å; D186-M189 PolarHBondContact OD1-N 2.96Å; M189-E193 VanDerWaalsContact O-CB 3.24Å; M189-E193 WeakPolarHBondContact O-CB 3.43Å; M189-E193 PolarHBondContact O-N 2.79Å
190L90Very high87.6Confident12 Ų1295 Ų956%0.06348%0.481CS..Hα-helixtrans-66.1-39.9175-177.559.9000112.8L175 R178 M179 L185 D186 K188 L194L175-L190 HydrophobicContact CG-CD2 4.13Å; L175-L190 HydrophobicContact CG-CG 4.45Å; R178-L190 HydrophobicContact CB-CD1 3.93Å; R178-L190 HydrophobicContact CB-CD2 3.92Å; R178-L190 HydrophobicContact CB-CG 4.48Å; R178-L190 HydrophobicContact CG-CD1 4.39Å; M179-L190 HydrophobicContact CG-CD2 3.78Å; L185-L190 HydrophobicContact CB-CD2 4.44Å; L185-L190 HydrophobicContact CD1-CD1 4.4Å; L185-L190 HydrophobicContact CD1-CD2 4.32Å; D186-L190 VanDerWaalsContact O-CB 3.27Å; D186-L190 WeakPolarHBondContact O-CB 3.38Å; D186-L190 PolarHBondContact O-N 2.92Å; K188-L190 PolarHBondContact O-N 3.49Å; L190-L194 HydrophobicContact CG-CD1 4.4Å; L190-L194 WeakPolarHBondContact O-CB 3.42Å; L190-L194 WeakPolarHBondContact O-CD1 3.28Å; L190-L194 WeakPolarHBondContact O-CG 3.38Å; L190-L194 PolarHBondContact O-N 2.79Å; L190-L194 VanDerWaalsContact O-N 3.09Å
191E90.1Very high87.5Confident59 Ų5988.8 Ų88.828%0.27645%0.453SS..Hα-helixtrans-69.7-42.3175.4-162.4-172.7136.500111.9L171 L175 R187 K188 L194 R195L171-E191 HydrophobicContact CD2-CG 4.36Å; L175-E191 HydrophobicContact CD1-CB 4Å; L175-E191 HydrophobicContact CD1-CG 4.28Å; R187-E191 PolarHBondContact O-N 2.87Å; R187-E191 VanDerWaalsContact O-N 3.08Å; K188-E191 PolarHBondContact O-N 3.28Å; E191-L194 PolarHBondContact O-N 3.41Å; E191-R195 VanDerWaalsContact O-CG 3.28Å; E191-R195 WeakPolarHBondContact O-CG 3.49Å; E191-R195 PolarHBondContact O-N 3.46Å; E191-R195 IonicContact OE1-CZ 3.72Å; E191-R195 VanDerWaalsContact OE1-CZ 3.24Å; E191-R195 IonicContact OE1-NE 3.58Å; E191-R195 PolarHBondContact OE1-NE 2.96Å; E191-R195 IonicContact OE1-NH2 2.74Å; E191-R195 PolarHBondContact OE1-NH2 3.14Å
192D88Confident87.3Confident80 Ų8085.8 Ų85.843%0.42844%0.444SS..Hα-helixtrans-63.4-43177.4-68.2-28.4000111.1K188 R195 S196K188-D192 PolarHBondContact O-N 3.23Å; D192-R195 PolarHBondContact O-N 2.87Å; D192-S196 PolarHBondContact O-N 3.05Å; D192-S196 VanDerWaalsContact O-N 3.08Å
193E89.3Confident86.9Confident98 Ų9884.4 Ų84.446%0.45844%0.436SS..Hα-helixtrans-58.9-46.8171.8173.363.4-147.900111.4M189 R195 S196 Q197M189-E193 VanDerWaalsContact O-CB 3.24Å; M189-E193 WeakPolarHBondContact O-CB 3.43Å; M189-E193 PolarHBondContact O-N 2.79Å; E193-R195 PolarHBondContact O-N 3.47Å; E193-S196 WeakPolarHBondContact O-CB 3.45Å; E193-S196 PolarHBondContact O-N 2.81Å; E193-S196 VanDerWaalsContact O-N 3.15Å; E193-S196 PolarHBondContact O-OG 3.29Å; E193-Q197 WeakPolarHBondContact O-CG 3.27Å; E193-Q197 PolarHBondContact O-N 3.16Å; E193-Q197 PolarHBondContact OE1-NE2 3.1Å
194L92.1Very high86.4Confident0 Ų081.7 Ų81.70%042%0.422CS..Hα-helixtrans-62.6-41.7177.3-73.7166.8000112.5F170 L171 E174 L175 R178 L190 E191 S196 Q197 W198F170-L194 HydrophobicContact CE1-CB 4.06Å; F170-L194 HydrophobicContact CE1-CD2 4.37Å; F170-L194 VanDerWaalsContact CE1-O 3.31Å; F170-L194 WeakPolarHBondContact CE1-O 3.42Å; F170-L194 HydrophobicContact CE2-CD2 4.36Å; F170-L194 HydrophobicContact CZ-CB 4.24Å; F170-L194 HydrophobicContact CZ-CD2 3.81Å; L171-L194 HydrophobicContact CD2-CB 3.6Å; E174-L194 HydrophobicContact CB-CD1 4.49Å; E174-L194 HydrophobicContact CB-CD2 3.95Å; E174-L194 HydrophobicContact CG-CD2 3.42Å; E174-L194 VanDerWaalsContact CG-CD2 3.42Å; L175-L194 HydrophobicContact CB-CD1 3.88Å; R178-L194 VanDerWaalsContact CZ-CD2 3.42Å; R178-L194 VanDerWaalsContact NH1-CD2 3.28Å; L190-L194 HydrophobicContact CG-CD1 4.4Å; L190-L194 WeakPolarHBondContact O-CB 3.42Å; L190-L194 WeakPolarHBondContact O-CD1 3.28Å; L190-L194 WeakPolarHBondContact O-CG 3.38Å; L190-L194 PolarHBondContact O-N 2.79Å; L190-L194 VanDerWaalsContact O-N 3.09Å; E191-L194 PolarHBondContact O-N 3.41Å; L194-S196 PolarHBondContact O-N 3.06Å; L194-Q197 WeakPolarHBondContact O-CB 3.46Å; L194-Q197 PolarHBondContact O-N 3.09Å; L194-W198 PolarHBondContact O-N 3.34Å
195R90.2Very high86.2Confident113 Ų11376.4 Ų76.443%0.42640%0.397SS..Hα-helixtrans-59.7-34.7174.7-72.1170.2178.7-77.40.1111.6L171 E191 D192 E193 Q197 W198L171-R195 HydrophobicContact CD1-CG 4.07Å; L171-R195 HydrophobicContact CD2-CG 3.8Å; E191-R195 VanDerWaalsContact O-CG 3.28Å; E191-R195 WeakPolarHBondContact O-CG 3.49Å; E191-R195 PolarHBondContact O-N 3.46Å; E191-R195 IonicContact OE1-CZ 3.72Å; E191-R195 VanDerWaalsContact OE1-CZ 3.24Å; E191-R195 IonicContact OE1-NE 3.58Å; E191-R195 PolarHBondContact OE1-NE 2.96Å; E191-R195 IonicContact OE1-NH2 2.74Å; E191-R195 PolarHBondContact OE1-NH2 3.14Å; D192-R195 PolarHBondContact O-N 2.87Å; E193-R195 PolarHBondContact O-N 3.47Å; R195-Q197 VanDerWaalsContact C-N 3.32Å; R195-Q197 PolarHBondContact O-N 3.19Å; R195-W198 PolarHBondContact O-N 2.93Å
196S86.9Confident86.5Confident76 Ų7674.4 Ų74.453%0.53139%0.385SS..Hα-helixtrans-69.2-26.2174.185.80000114.1D192 E193 L194 P199D192-S196 PolarHBondContact O-N 3.05Å; D192-S196 VanDerWaalsContact O-N 3.08Å; E193-S196 WeakPolarHBondContact O-CB 3.45Å; E193-S196 PolarHBondContact O-N 2.81Å; E193-S196 VanDerWaalsContact O-N 3.15Å; E193-S196 PolarHBondContact O-OG 3.29Å; L194-S196 PolarHBondContact O-N 3.06Å; S196-P199 WeakPolarHBondContact O-CD 3.44Å
197Q87.2Confident86.1Confident61 Ų6171.5 Ų71.529%0.28537%0.367SS..Hα-helixtrans-80.4-23.2179.1-65.9176.27.400112.5F170 E193 L194 R195 A200F170-Q197 HydrophobicContact CZ-CB 4.42Å; E193-Q197 WeakPolarHBondContact O-CG 3.27Å; E193-Q197 PolarHBondContact O-N 3.16Å; E193-Q197 PolarHBondContact OE1-NE2 3.1Å; L194-Q197 WeakPolarHBondContact O-CB 3.46Å; L194-Q197 PolarHBondContact O-N 3.09Å; R195-Q197 VanDerWaalsContact C-N 3.32Å; R195-Q197 PolarHBondContact O-N 3.19Å; Q197-A200 PolarHBondContact O-N 3.43Å
198W89.3Confident85.7Confident18 Ų1869 Ų697%0.06836%0.358CS..G310 helixtrans-56.4-42-176.4-176.7-103.9000115.9E163 S166 L167 F170 L194 R195 A200 L201 K206 Y209E163-W198 HydrophobicContact CG-CZ2 4.07Å; E163-W198 PolarHBondContact OE1-NE1 3.28Å; S166-W198 WeakPolarHBondContact OG-CH2 3.37Å; L167-W198 HydrophobicContact CB-CD2 4.27Å; L167-W198 HydrophobicContact CB-CZ2 4.2Å; L167-W198 HydrophobicContact CD1-CB 3.99Å; L167-W198 HydrophobicContact CD1-CD2 3.66Å; L167-W198 HydrophobicContact CD1-CE3 3.97Å; L167-W198 HydrophobicContact CD1-CG 3.65Å; F170-W198 HydrophobicContact CB-CE3 4.04Å; F170-W198 HydrophobicContact CB-CZ3 3.62Å; F170-W198 AromaticContact CD1-CE3 3.52Å; F170-W198 HydrophobicContact CD1-CE3 3.52Å; F170-W198 HydrophobicContact CD1-CZ3 4.03Å; F170-W198 HydrophobicContact CD2-CE3 4.4Å; F170-W198 HydrophobicContact CD2-CZ3 4.43Å; F170-W198 HydrophobicContact CE1-CB 4.46Å; F170-W198 HydrophobicContact CE1-CE3 4.02Å; F170-W198 AromaticContact CG-CE3 3.73Å; F170-W198 HydrophobicContact CG-CE3 3.73Å; F170-W198 AromaticContact CG-CZ3 3.78Å; F170-W198 HydrophobicContact CG-CZ3 3.78Å; L194-W198 PolarHBondContact O-N 3.34Å; R195-W198 PolarHBondContact O-N 2.93Å; W198-A200 PolarHBondContact O-N 2.8Å; W198-L201 HydrophobicContact CD2-CD1 4.44Å; W198-L201 HydrophobicContact CE3-CD1 3.56Å; W198-L201 HydrophobicContact CZ3-CD1 3.68Å; W198-L201 PolarHBondContact O-N 3.45Å; W198-K206 HydrophobicContact CH2-CB 3.87Å; W198-K206 HydrophobicContact CH2-CD 4.21Å; W198-K206 HydrophobicContact CH2-CG 3.61Å; W198-K206 HydrophobicContact CZ2-CB 4.06Å; W198-K206 HydrophobicContact CZ2-CD 3.65Å; W198-K206 HydrophobicContact CZ2-CG 3.59Å; W198-K206 HydrophobicContact CZ3-CG 4.28Å; W198-K206 VanDerWaalsContact O-CE 3.31Å; W198-K206 WeakPolarHBondContact O-CE 3.47Å; W198-Y209 HydrophobicContact CZ3-CD2 4.49Å
199P82.4Confident85.7Confident101 Ų10163.8 Ų63.866%0.65634%0.335SS*.G310 helixtrans-68.4-14.6179.9-20.434.8000114.4S196S196-P199 WeakPolarHBondContact O-CD 3.44Å
200A83.4Confident85.1Confident90 Ų9057.3 Ų57.374%0.74430%0.303SS*.G310 helixtrans-90.2-11.1-179.400000113.9Q197 W198Q197-A200 PolarHBondContact O-N 3.43Å; W198-A200 PolarHBondContact O-N 2.8Å
201L85.1Confident83.9Confident32 Ų3263 Ų6317%0.16832%0.323CS..SBendtrans-76.4136.2176.5-62.3174.2000110.8F170 W198 E205 K206F170-L201 HydrophobicContact CD2-CD1 4.11Å; F170-L201 HydrophobicContact CE2-CD1 4.05Å; F170-L201 HydrophobicContact CZ-CD1 4.5Å; W198-L201 HydrophobicContact CD2-CD1 4.44Å; W198-L201 HydrophobicContact CE3-CD1 3.56Å; W198-L201 HydrophobicContact CZ3-CD1 3.68Å; W198-L201 PolarHBondContact O-N 3.45Å; L201-E205 HydrophobicContact CB-CB 4.15Å; L201-E205 HydrophobicContact CD2-CB 4.3Å; L201-E205 WeakPolarHBondContact CD2-OE2 3.42Å; L201-K206 HydrophobicContact CB-CG 3.97Å; L201-K206 WeakPolarHBondContact O-CE 3.43Å
202D85.1Confident82.2Confident93 Ų9367.2 Ų67.250%0.49735%0.348SS..  trans-73.4171.5175.878.237.9000112.8A204 E205 K206D202-A204 VanDerWaalsContact C-N 3.27Å; D202-A204 PolarHBondContact O-N 3.41Å; D202-A204 WeakPolarHBondContact OD1-CA 3.49Å; D202-A204 WeakPolarHBondContact OD1-CB 3.16Å; D202-A204 PolarHBondContact OD1-N 3Å; D202-E205 PolarHBondContact O-N 3.47Å; D202-E205 PolarHBondContact OD1-N 3.32Å; D202-K206 WeakPolarHBondContact O-CG 3.45Å; D202-K206 PolarHBondContact O-N 2.86Å
203I77.1Confident80.5Confident67 Ų6767.6 Ų67.634%0.34435%0.347SS..Hα-helixtrans-62-34.1-176.1-59.5179.5000111.9S154 V156 L158 R207S154-I203 CarbonylContact O-C 3.56Å; S154-I203 WeakPolarHBondContact O-CG2 3.12Å; V156-I203 WeakPolarHBondContact O-CG2 3.23Å; L158-I203 HydrophobicContact CD1-CG2 4.03Å; I203-R207 WeakPolarHBondContact O-CB 3.39Å; I203-R207 WeakPolarHBondContact O-CG 3.33Å; I203-R207 PolarHBondContact O-N 3.05Å
204A76Confident78.4Confident41 Ų4165.3 Ų65.334%0.33934%0.338SS..Hα-helixtrans-76-37.6178.900000111.5S154 D202 R208S154-A204 PolarHBondContact O-N 3.12Å; D202-A204 VanDerWaalsContact C-N 3.27Å; D202-A204 PolarHBondContact O-N 3.41Å; D202-A204 WeakPolarHBondContact OD1-CA 3.49Å; D202-A204 WeakPolarHBondContact OD1-CB 3.16Å; D202-A204 PolarHBondContact OD1-N 3Å; A204-R208 PolarHBondContact O-N 2.89Å
205E83.5Confident75.9Confident66 Ų6666 Ų6631%0.30835%0.345SS..Hα-helixtrans-66.3-41.4171.7-70.1-148104.200112.4L201 D202 R208 Y209L201-E205 HydrophobicContact CB-CB 4.15Å; L201-E205 HydrophobicContact CD2-CB 4.3Å; L201-E205 WeakPolarHBondContact CD2-OE2 3.42Å; D202-E205 PolarHBondContact O-N 3.47Å; D202-E205 PolarHBondContact OD1-N 3.32Å; E205-R208 WeakPolarHBondContact O-CB 3.44Å; E205-R208 PolarHBondContact O-N 3.3Å; E205-R208 IonicContact OE1-CZ 3.46Å; E205-R208 IonicContact OE1-NH1 2.64Å; E205-R208 PolarHBondContact OE1-NH1 2.78Å; E205-R208 IonicContact OE1-NH2 3.38Å; E205-Y209 VanDerWaalsContact O-CD2 3.26Å; E205-Y209 WeakPolarHBondContact O-CD2 3.41Å
206K88Confident73.6Confident31 Ų3164.4 Ų64.414%0.13534%0.344CS..Hα-helixtrans-59.8-57.2170.9-69-174.2176.1-173.40109.8L158 E163 S166 W198 L201 D202 R208 Y209L158-K206 HydrophobicContact CD1-CB 3.96Å; L158-K206 HydrophobicContact CD2-CB 3.95Å; E163-K206 IonicContact OE1-NZ 3.36Å; E163-K206 PolarHBondContact OE1-NZ 2.74Å; S166-K206 PolarHBondContact OG-O 3.39Å; W198-K206 HydrophobicContact CH2-CB 3.87Å; W198-K206 HydrophobicContact CH2-CD 4.21Å; W198-K206 HydrophobicContact CH2-CG 3.61Å; W198-K206 HydrophobicContact CZ2-CB 4.06Å; W198-K206 HydrophobicContact CZ2-CD 3.65Å; W198-K206 HydrophobicContact CZ2-CG 3.59Å; W198-K206 HydrophobicContact CZ3-CG 4.28Å; W198-K206 VanDerWaalsContact O-CE 3.31Å; W198-K206 WeakPolarHBondContact O-CE 3.47Å; L201-K206 HydrophobicContact CB-CG 3.97Å; L201-K206 WeakPolarHBondContact O-CE 3.43Å; D202-K206 WeakPolarHBondContact O-CG 3.45Å; D202-K206 PolarHBondContact O-N 2.86Å; K206-R208 PolarHBondContact O-N 3.04Å; K206-Y209 PolarHBondContact O-N 2.67Å
207R81Confident71.3Confident30 Ų3065.2 Ų65.211%0.11334%0.338CS..Hα-helixtrans-56-21.5177-76.7-166.2170.6-73.9-9.9114.4M153 V156 P157 L158 E162 I203 Y209 L210M153-R207 WeakPolarHBondContact O-CD 3.3Å; M153-R207 PolarHBondContact O-NE 3.32Å; V156-R207 PolarHBondContact O-NE 3.11Å; V156-R207 PolarHBondContact O-NH2 3.1Å; P157-R207 PolarHBondContact O-NH2 2.92Å; L158-R207 HydrophobicContact CD1-CG 3.7Å; L158-R207 HydrophobicContact CG-CG 4.09Å; E162-R207 IonicContact OE1-CZ 1.8Å; E162-R207 IonicContact OE1-NH1 3.34Å; E162-R207 PolarHBondContact OE1-NH1 3.28Å; E162-R207 IonicContact OE1-NH2 3.56Å; E162-R207 PolarHBondContact OE1-NH2 3.47Å; E162-R207 IonicContact OE2-CZ 2.72Å; E162-R207 IonicContact OE2-NH1 2.69Å; E162-R207 IonicContact OE2-NH2 3.54Å; E162-R207 PolarHBondContact OE2-NH2 2.77Å; I203-R207 WeakPolarHBondContact O-CB 3.39Å; I203-R207 WeakPolarHBondContact O-CG 3.33Å; I203-R207 PolarHBondContact O-N 3.05Å; R207-Y209 PolarHBondContact O-N 3.01Å; R207-L210 PolarHBondContact O-N 3.42Å
208R82Confident68.9Low103 Ų10365.4 Ų65.439%0.38934%0.341SS..Hα-helixtrans-57-35.7175.2-162.4174.371.6-145.70.9112.8A204 E205 K206 R211A204-R208 PolarHBondContact O-N 2.89Å; E205-R208 WeakPolarHBondContact O-CB 3.44Å; E205-R208 PolarHBondContact O-N 3.3Å; E205-R208 IonicContact OE1-CZ 3.46Å; E205-R208 IonicContact OE1-NH1 2.64Å; E205-R208 PolarHBondContact OE1-NH1 2.78Å; E205-R208 IonicContact OE1-NH2 3.38Å; K206-R208 PolarHBondContact O-N 3.04Å; R208-R211 WeakPolarHBondContact O-CB 3.38Å
209Y85.7Confident66.5Low32 Ų3267.4 Ų67.413%0.12535%0.353CS..THydrogen-bonded Turntrans-84.2-6.5-176.7-64.6-84000114.2T169 F170 W198 E205 K206 R207T169-Y209 WeakPolarHBondContact CB-O 3.36Å; T169-Y209 WeakPolarHBondContact CG2-O 3.45Å; F170-Y209 HydrophobicContact CB-CD1 3.93Å; F170-Y209 HydrophobicContact CB-CD2 4.03Å; F170-Y209 HydrophobicContact CB-CE1 4.08Å; F170-Y209 HydrophobicContact CB-CE2 4.2Å; F170-Y209 HydrophobicContact CB-CG 3.9Å; F170-Y209 HydrophobicContact CD2-CE1 4.23Å; F170-Y209 AromaticContact CD2-CE2 3.96Å; F170-Y209 HydrophobicContact CD2-CE2 3.96Å; F170-Y209 AromaticContact CD2-CZ 3.74Å; W198-Y209 HydrophobicContact CZ3-CD2 4.49Å; E205-Y209 VanDerWaalsContact O-CD2 3.26Å; E205-Y209 WeakPolarHBondContact O-CD2 3.41Å; K206-Y209 PolarHBondContact O-N 2.67Å; R207-Y209 PolarHBondContact O-N 3.01Å
210L74.7Confident64.4Low0 Ų066.5 Ų66.50%035%0.347CS..THydrogen-bonded Turntrans-87.4-6.7174.8-75.6170.2000114.4L158 E162 E165 R207 D212 Q213 L214L158-L210 HydrophobicContact CD2-CD1 3.87Å; L158-L210 HydrophobicContact CG-CD1 4.28Å; E162-L210 HydrophobicContact CB-CD1 3.7Å; E162-L210 HydrophobicContact CG-CD1 3.98Å; E162-L210 WeakPolarHBondContact O-CD2 3.33Å; E165-L210 HydrophobicContact CB-CD2 3.79Å; R207-L210 PolarHBondContact O-N 3.42Å; L210-D212 PolarHBondContact O-N 2.82Å; L210-D212 VanDerWaalsContact O-N 3.14Å; L210-Q213 PolarHBondContact O-N 2.64Å; L210-L214 HydrophobicContact CB-CD1 3.81Å; L210-L214 HydrophobicContact CB-CG 3.99Å; L210-L214 WeakPolarHBondContact O-CG 3.47Å; L210-L214 PolarHBondContact O-N 2.93Å
211R64.3Low62.2Low132 Ų13267.1 Ų67.150%0.49834%0.337SS..THydrogen-bonded Turntrans-53.7-37.6-169.9-165.5175.3-61-147.4-5.8113.9R208R208-R211 WeakPolarHBondContact O-CB 3.38Å
212D54.9Low60.3Low147 Ų14770.4 Ų70.479%0.78635%0.352SS*.THydrogen-bonded Turntrans-96.9-12-177.1-73.620.9000113.5L210L210-D212 PolarHBondContact O-N 2.82Å; L210-D212 VanDerWaalsContact O-N 3.14Å
213Q52.8Low58.1Low89 Ų8972 Ų7242%0.41635%0.351SS..THydrogen-bonded Turntrans-94.4-45.3-176.1-71.6-75.521.800113.3L210 G215 R223L210-Q213 PolarHBondContact O-N 2.64Å; Q213-G215 PolarHBondContact O-N 3Å; Q213-R223 PolarHBondContact O-NH2 3.35Å
214L44Very low56.3Low50 Ų5073.7 Ų73.726%0.26236%0.36SS..SBendtrans-53-34.2-173.8-71.2166.1000112.2L210 I216 R223L210-L214 HydrophobicContact CB-CD1 3.81Å; L210-L214 HydrophobicContact CB-CG 3.99Å; L210-L214 WeakPolarHBondContact O-CG 3.47Å; L210-L214 PolarHBondContact O-N 2.93Å; L214-I216 HydrophobicContact CB-CD1 3.94Å; L214-I216 HydrophobicContact CB-CG1 4.08Å; L214-I216 HydrophobicContact CD1-CD1 4.09Å; L214-I216 HydrophobicContact CG-CD1 4.5Å; L214-I216 PolarHBondContact O-N 3.21Å; L214-R223 PolarHBondContact O-NH1 2.79Å; L214-R223 PolarHBondContact O-NH2 2.91Å
215G40.3Very low54.6Low14 Ų1477.5 Ų77.514%0.14437%0.37CS..  trans63.724.1176.300000113.5Q213 F217 D218Q213-G215 PolarHBondContact O-N 3Å; G215-F217 PolarHBondContact O-N 3.09Å; G215-D218 PolarHBondContact O-N 2.66Å
216I42.8Very low52.6Low79 Ų7980.1 Ų80.141%0.40538%0.381SS..SBendtrans-58.8-26.5166.8-67165.7000110.5L214L214-I216 HydrophobicContact CB-CD1 3.94Å; L214-I216 HydrophobicContact CB-CG1 4.08Å; L214-I216 HydrophobicContact CD1-CD1 4.09Å; L214-I216 HydrophobicContact CG-CD1 4.5Å; L214-I216 PolarHBondContact O-N 3.21Å
217F38.1Very low50.2Low94 Ų9481.6 Ų81.641%0.41240%0.395SS..SBendtrans-106.5-4.6-176.1-50.1-72.5000114.2L141 E146 L150 G215L141-F217 HydrophobicContact CD1-CE1 4.3Å; E146-F217 HydrophobicContact CG-CE1 4.01Å; E146-F217 HydrophobicContact CG-CZ 4.31Å; L150-F217 HydrophobicContact CD1-CZ 4.32Å; G215-F217 PolarHBondContact O-N 3.09Å
218D36.8Very low48.2Very low65 Ų6588.3 Ų88.335%0.34842%0.421SS..SBendtrans-98.8143.4-169.7-143.916.6000111.6G215 P220G215-D218 PolarHBondContact O-N 2.66Å; D218-P220 WeakPolarHBondContact O-CD 3.33Å
219D39.5Very low46.2Very low59 Ų5990.1 Ų90.132%0.31643%0.431SS..  trans-71.8124.9-177.4-172.1-40000110.8K137 L221 Q222K137-D219 IonicContact NZ-OD1 3.72Å; K137-D219 PolarHBondContact NZ-OD1 2.75Å; K137-D219 IonicContact NZ-OD2 3.14Å; K137-D219 PolarHBondContact NZ-OD2 3.48Å; D219-L221 PolarHBondContact O-N 3.32Å; D219-L221 WeakPolarHBondContact OD1-CB 3.4Å; D219-L221 PolarHBondContact OD1-N 3.18Å; D219-Q222 HydrophobicContact CB-CG 4.48Å; D219-Q222 PolarHBondContact O-N 2.82Å
220P36.8Very low43.9Very low82 Ų8292.7 Ų92.753%0.53245%0.453SS..Hα-helixtrans-50.7-27.4177.2-30.236.5000115.7D218 Q222 L224D218-P220 WeakPolarHBondContact O-CD 3.33Å; P220-Q222 VanDerWaalsContact C-N 3.34Å; P220-L224 PolarHBondContact O-N 2.86Å
221L38.4Very low42Very low103 Ų10399.8 Ų99.854%0.53948%0.483SS..Hα-helixtrans-65.4-34.7175-66.5179.1000112.6D219 L224 E225D219-L221 PolarHBondContact O-N 3.32Å; D219-L221 WeakPolarHBondContact OD1-CB 3.4Å; D219-L221 PolarHBondContact OD1-N 3.18Å; L221-L224 PolarHBondContact O-N 3.25Å; L221-E225 PolarHBondContact O-N 2.91Å
222Q44.1Very low40.6Very low102 Ų102100.1 Ų100.148%0.47749%0.491SS..Hα-helixtrans-73.4-35.7-179.6-64.5-164.636.500112.4D219 P220 L224 E225 K226D219-Q222 HydrophobicContact CB-CG 4.48Å; D219-Q222 PolarHBondContact O-N 2.82Å; P220-Q222 VanDerWaalsContact C-N 3.34Å; Q222-L224 VanDerWaalsContact C-N 3.31Å; Q222-L224 PolarHBondContact O-N 2.84Å; Q222-E225 PolarHBondContact O-N 3.03Å; Q222-K226 WeakPolarHBondContact O-CB 3.49Å; Q222-K226 WeakPolarHBondContact O-CG 3.37Å; Q222-K226 PolarHBondContact O-N 3Å
223R39.2Very low39.7Very low127 Ų12796.6 Ų96.648%0.47948%0.482SS..Hα-helixtrans-60.1-40.8170.7-86.9179.5164.7162.4-7.8111.1Q213 L214 S227Q213-R223 PolarHBondContact O-NH2 3.35Å; L214-R223 PolarHBondContact O-NH1 2.79Å; L214-R223 PolarHBondContact O-NH2 2.91Å; R223-S227 WeakPolarHBondContact O-CB 3.44Å; R223-S227 PolarHBondContact O-N 3.4Å
224L39.7Very low38.8Very low102 Ų10297.9 Ų97.953%0.53450%0.496SS..Hα-helixtrans-65.9-39.7175.7-87.1158.2000113.6P220 L221 Q222 R228P220-L224 PolarHBondContact O-N 2.86Å; L221-L224 PolarHBondContact O-N 3.25Å; Q222-L224 VanDerWaalsContact C-N 3.31Å; Q222-L224 PolarHBondContact O-N 2.84Å; L224-R228 PolarHBondContact O-N 3.43Å; L224-R228 VanDerWaalsContact O-N 3.08Å
225E40.5Very low38.3Very low120 Ų120101.5 Ų101.556%0.56152%0.52SS*.Hα-helixtrans-69.8-42.1175.6-72.4-163.7172.500113.2L221 Q222 R228 K229L221-E225 PolarHBondContact O-N 2.91Å; Q222-E225 PolarHBondContact O-N 3.03Å; E225-R228 PolarHBondContact O-N 2.82Å; E225-K229 WeakPolarHBondContact O-CG 3.29Å; E225-K229 PolarHBondContact O-N 2.9Å; E225-K229 VanDerWaalsContact O-N 3.09Å
226K40.2Very low37.9Very low121 Ų121106.2 Ų106.253%0.52655%0.546SS..Hα-helixtrans-59.6-45.7174.5-74.2172.2179.4171.20110.7Q222 K229 C230Q222-K226 WeakPolarHBondContact O-CB 3.49Å; Q222-K226 WeakPolarHBondContact O-CG 3.37Å; Q222-K226 PolarHBondContact O-N 3Å; K226-K229 PolarHBondContact O-N 3.3Å; K226-C230 PolarHBondContact O-N 2.7Å; K226-C230 PolarHBondContact O-SG 3.4Å
227S38.2Very low37.4Very low62 Ų62111.1 Ų111.143%0.43456%0.564SS.*Hα-helixtrans-66.1-39.5179.9-1660000113.3R223 C230 K231R223-S227 WeakPolarHBondContact O-CB 3.44Å; R223-S227 PolarHBondContact O-N 3.4Å; S227-C230 PolarHBondContact O-N 3.19Å; S227-K231 PolarHBondContact O-N 3.27Å
228R38.7Very low37.1Very low172 Ų172114.3 Ų114.365%0.64958%0.584SS**Hα-helixtrans-62.9-48.8174.3-83.5-178.9164.5157.5-2.4112.4L224 E225 C230 K231 E232L224-R228 PolarHBondContact O-N 3.43Å; L224-R228 VanDerWaalsContact O-N 3.08Å; E225-R228 PolarHBondContact O-N 2.82Å; R228-C230 PolarHBondContact O-N 3.13Å; R228-K231 PolarHBondContact O-N 2.92Å; R228-K231 VanDerWaalsContact O-N 3.09Å; R228-E232 PolarHBondContact O-N 3.48Å
229K40.4Very low36.7Very low141 Ų141119 Ų11961%0.61361%0.61SS**Hα-helixtrans-59.4-32179.3-76.9171.3177.2162.80113.2E225 K226E225-K229 WeakPolarHBondContact O-CG 3.29Å; E225-K229 PolarHBondContact O-N 2.9Å; E225-K229 VanDerWaalsContact O-N 3.09Å; K226-K229 PolarHBondContact O-N 3.3Å
230C36.8Very low36.4Very low85 Ų85125.2 Ų125.257%0.57464%0.637SS**Hα-helixtrans-71-44174.2-63.20000112.3K226 S227 R228 A233 T234K226-C230 PolarHBondContact O-N 2.7Å; K226-C230 PolarHBondContact O-SG 3.4Å; S227-C230 PolarHBondContact O-N 3.19Å; R228-C230 PolarHBondContact O-N 3.13Å; C230-A233 PolarHBondContact O-N 3.25Å; C230-T234 PolarHBondContact O-OG1 3.4Å; C230-T234 VanDerWaalsContact O-OG1 3.14Å
231K34.5Very low36.3Very low149 Ų149127.7 Ų127.765%0.64866%0.656SS**Hα-helixtrans-73.2-28.8-177.7-71.2-178.4175.3-179.70113.7S227 R228 A233S227-K231 PolarHBondContact O-N 3.27Å; R228-K231 PolarHBondContact O-N 2.92Å; R228-K231 VanDerWaalsContact O-N 3.09Å; K231-A233 VanDerWaalsContact C-N 3.28Å; K231-A233 PolarHBondContact O-N 3.25Å
232E34.9Very low36Very low140 Ų140126.5 Ų126.565%0.65467%0.668SS**THydrogen-bonded Turntrans-76.4-12.7173.7-69.3174.3165.400113.1R228 T236R228-E232 PolarHBondContact O-N 3.48Å; E232-T236 PolarHBondContact O-OG1 3.28Å
233A36Very low35.5Very low72 Ų72127.8 Ų127.860%0.59568%0.683SS**THydrogen-bonded Turntrans-88.1-22.2177.900000114.1C230 K231C230-A233 PolarHBondContact O-N 3.25Å; K231-A233 VanDerWaalsContact C-N 3.28Å; K231-A233 PolarHBondContact O-N 3.25Å
234T34.6Very low35.2Very low116 Ų116131.4 Ų131.471%0.71270%0.703SS**SBendtrans-87.6-17.7-173-29.10000114.1C230C230-T234 PolarHBondContact O-OG1 3.4Å; C230-T234 VanDerWaalsContact O-OG1 3.14Å
235V34.3Very low34.9Very low126 Ų126132.6 Ų132.676%0.76472%0.719SS**SBendtrans-93.3-2.1-171.3-174.80000112.8
236T32Very low34.5Very low114 Ų114131.1 Ų131.170%0.69973%0.728SS**SBendtrans-111.120.8-164.2-29.30000113.6E232E232-T236 PolarHBondContact O-OG1 3.28Å
237K32.1Very low34.3Very low181 Ų181131.8 Ų131.879%0.78774%0.737SS**  trans-141.6160.9173.7-67.8-175179.2178.80109.3
238I31.5Very low34.2Very low162 Ų162139 Ų13983%0.83176%0.755SS**  trans73.580.7-172.1-47.5159.7000112.7
239N28.6Very low33.9Very low164 Ų164136.6 Ų136.688%0.87776%0.759SS**  trans-179.990.4141.4-95.5-33.7000110.5
240E32.8Very low33.6Very low189 Ų189136 Ų13688%0.88377%0.77SS**  trans-135.2149.6170.7-71.2-166.3131.600111.1
241S34.5Very low33.2Very low133 Ų133141.6 Ų141.693%0.9379%0.785SS**  trans68.9154-179.879.70000117.2
242G33.4Very low33.2Very low78 Ų78140.6 Ų140.680%0.80480%0.796SS**  trans132.940.6175.500000118.2
243T33.3Very low33.1Very low130 Ų130138.6 Ų138.680%0.79880%0.798SS**  trans-44.4125.2-174.641.60000119.8
244K31.6Very low32.9Very low203 Ų203144.3 Ų144.388%0.88381%0.809SS**  39.8121.7125.3-61.2176.1177.5175.80120.7
245S34.6Very low32.6Very low127 Ų127148.5 Ų148.589%0.88882%0.817SS**  -156.6167.3117.3-162.90000110.4
246A31.9Very low32.3Very low89 Ų89148.3 Ų148.374%0.73682%0.822SS**  trans-155.7149.8179.900000111.6
247D35.3Very low32.3Very low134 Ų134145.8 Ų145.872%0.71782%0.818SS**  trans-150.4172.2144.6-140.88.2000116
248R37.2Very low32.4Very low214 Ų214141.3 Ų141.381%0.80881%0.81SS**  trans-57.6153.1-157.1-64.1136.9-145.2-115.6-5.3118.8
249T31.3Very low32.5Very low122 Ų122142.2 Ų142.275%0.74881%0.808SS**  trans-82.1170.8154.359.40000111.1
250P34.1Very low32.6Very low129 Ų129141.2 Ų141.284%0.83880%0.795SS**  -138.2168.7108.736.6-24.9000114.9
251K28.6Very low32.6Very low202 Ų202138.8 Ų138.888%0.87878%0.784SS**  trans-84144.9-171.7-57.3165.4-176.8170.30112.8
252S34.8Very low32.6Very low127 Ų127138.1 Ų138.189%0.88877%0.766SS**  trans-140168.1144750000109.8
253S31.7Very low32.5Very low98 Ų98137.7 Ų137.769%0.68575%0.748SS**  trans-127.8143.4-163.458.90000113.8
254K32.1Very low32.6Very low192 Ų192136.5 Ų136.584%0.83573%0.734SS**  trans173.7144.1131.7-92.1148.1-167.51720113.3
255K28.4Very low33Very low205 Ų205130.1 Ų130.189%0.89171%0.711SS**  trans46.5109153.5-64.2-176.2174.8-174.90119.7
256S28.9Very low33.2Very low122 Ų122128.4 Ų128.485%0.85369%0.689SS**  trans-138.271.5158.562.40000111.1
257G32Very low33.6Very low60 Ų60129.6 Ų129.662%0.61968%0.68SS**  trans-88.2-27.6-174.900000115.5K259G257-K259 PolarHBondContact O-N 3.01Å
258S33.3Very low34Very low88 Ų88123.8 Ų123.862%0.61565%0.648SS**G310 helixtrans-70.9-29.1-161-35.20000115.1K260 Q261S258-K260 PolarHBondContact O-N 2.75Å; S258-Q261 PolarHBondContact O-N 3.42Å
259K33.8Very low34.1Very low181 Ų181116.5 Ų116.579%0.78763%0.625SS**G310 helixtrans-70.4-7.2-167.6-132.6-176.6-174.4-172.90115.1G257G257-K259 PolarHBondContact O-N 3.01Å
260K30.6Very low34.5Very low142 Ų142115.4 Ų115.462%0.61761%0.614SS**G310 helixtrans-99.6-28.2178.5-157.5-171.1175.6-147.80113.7S258 T263 E264S258-K260 PolarHBondContact O-N 2.75Å; K260-T263 PolarHBondContact O-OG1 2.97Å; K260-E264 IonicContact NZ-OE1 3.55Å; K260-E264 PolarHBondContact NZ-OE1 3.26Å; K260-E264 PolarHBondContact O-N 3.36Å
261Q33.7Very low35Very low138 Ų138109.7 Ų109.765%0.64558%0.576SS**Hα-helixtrans-73.3-31.3175-77.5178.5-62.200111.8S258 E264 T265S258-Q261 PolarHBondContact O-N 3.42Å; Q261-E264 PolarHBondContact O-N 2.7Å; Q261-T265 WeakPolarHBondContact O-CB 3.12Å; Q261-T265 PolarHBondContact O-N 3.12Å; Q261-T265 PolarHBondContact O-OG1 3.16Å
262Q33.7Very low35.6Very low120 Ų120101 Ų10156%0.56154%0.539SS*.Hα-helixtrans-62.4-45.8177.2-71.5-179.3-65.200112T265 Q266Q262-T265 WeakPolarHBondContact O-CB 3.47Å; Q262-T265 PolarHBondContact O-N 2.74Å; Q262-T265 VanDerWaalsContact O-N 3.16Å; Q262-Q266 WeakPolarHBondContact O-CG 3.39Å; Q262-Q266 PolarHBondContact O-N 3.44Å
263T32.4Very low36.1Very low68 Ų6898.6 Ų98.642%0.41751%0.513SS..Hα-helixtrans-67.4-40.4177.5390000113.2K260 T265 Q266 E267K260-T263 PolarHBondContact O-OG1 2.97Å; T263-T265 PolarHBondContact O-N 2.61Å; T263-Q266 PolarHBondContact O-N 2.75Å; T263-E267 PolarHBondContact O-N 3.47Å
264E34.8Very low36.9Very low106 Ų10698.1 Ų98.150%0.49550%0.497SS..Hα-helixtrans-64.8-23.5172.9-72.9173.6178.300112.4K260 Q261K260-E264 IonicContact NZ-OE1 3.55Å; K260-E264 PolarHBondContact NZ-OE1 3.26Å; K260-E264 PolarHBondContact O-N 3.36Å; Q261-E264 PolarHBondContact O-N 2.7Å
265T39Very low37.6Very low68 Ų6889.7 Ų89.742%0.41746%0.461SS..Hα-helixtrans-79.5-44.3172.5-49.80000111.5Q261 Q262 T263 F268 D269Q261-T265 WeakPolarHBondContact O-CB 3.12Å; Q261-T265 PolarHBondContact O-N 3.12Å; Q261-T265 PolarHBondContact O-OG1 3.16Å; Q262-T265 WeakPolarHBondContact O-CB 3.47Å; Q262-T265 PolarHBondContact O-N 2.74Å; Q262-T265 VanDerWaalsContact O-N 3.16Å; T263-T265 PolarHBondContact O-N 2.61Å; T265-F268 VanDerWaalsContact O-CB 3.31Å; T265-F268 WeakPolarHBondContact O-CB 3.29Å; T265-F268 PolarHBondContact O-N 2.7Å; T265-F268 VanDerWaalsContact O-N 3.11Å; T265-D269 PolarHBondContact O-N 3.43Å
266Q40.2Very low38.3Very low91 Ų9182.7 Ų82.743%0.42543%0.432SS..Hα-helixtrans-68-35.7-178.1-72.8173-57.500113.5Q262 T263 F268 D269 M674Q262-Q266 WeakPolarHBondContact O-CG 3.39Å; Q262-Q266 PolarHBondContact O-N 3.44Å; T263-Q266 PolarHBondContact O-N 2.75Å; Q266-F268 PolarHBondContact O-N 2.75Å; Q266-D269 PolarHBondContact O-N 2.94Å; Q266-M674 HydrophobicContact CB-CE 4.18Å; Q266-M674 HydrophobicContact CG-CE 4.19Å
267E39.8Very low39Very low115 Ų11579.8 Ų79.854%0.53741%0.409SS..Hα-helixtrans-53.4-42.1168.8-97.3-170.5-179.100111.4T263 I270 E271 R626T263-E267 PolarHBondContact O-N 3.47Å; E267-I270 PolarHBondContact O-N 3.07Å; E267-E271 PolarHBondContact O-N 3.05Å; E267-R626 IonicContact OE2-NH2 2.74Å; E267-R626 PolarHBondContact OE2-NH2 2.75Å
268F43.6Very low39.3Very low11 Ų1180.1 Ų80.15%0.04840%0.402CS..Hα-helixtrans-71.8-36-172-163.6-96.1000112.6T265 Q266 I270 E271 I272 R626 K629 A630 L633T265-F268 VanDerWaalsContact O-CB 3.31Å; T265-F268 WeakPolarHBondContact O-CB 3.29Å; T265-F268 PolarHBondContact O-N 2.7Å; T265-F268 VanDerWaalsContact O-N 3.11Å; Q266-F268 PolarHBondContact O-N 2.75Å; F268-I270 VanDerWaalsContact C-N 3.26Å; F268-I270 PolarHBondContact O-N 3.03Å; F268-E271 WeakPolarHBondContact CD2-OE2 3.36Å; F268-E271 WeakPolarHBondContact O-CA 3.5Å; F268-E271 WeakPolarHBondContact O-CB 3.06Å; F268-E271 PolarHBondContact O-N 3.09Å; F268-E271 VanDerWaalsContact O-N 3.1Å; F268-I272 HydrophobicContact CD1-CD1 3.34Å; F268-I272 HydrophobicContact CD1-CG1 3.89Å; F268-I272 HydrophobicContact CE1-CD1 3.47Å; F268-I272 VanDerWaalsContact CE1-CD1 3.47Å; F268-I272 HydrophobicContact CE1-CG1 3.72Å; F268-I272 HydrophobicContact CG-CD1 4.47Å; F268-I272 WeakPolarHBondContact O-CD1 3.49Å; F268-I272 VanDerWaalsContact O-CG1 3.28Å; F268-I272 WeakPolarHBondContact O-CG1 3.34Å; F268-I272 PolarHBondContact O-N 3.39Å; F268-R626 HydrophobicContact CD2-CB 4.23Å; F268-R626 HydrophobicContact CD2-CG 3.68Å; F268-R626 HydrophobicContact CE2-CB 3.58Å; F268-R626 HydrophobicContact CE2-CG 3.57Å; F268-R626 VanDerWaalsContact CZ-O 3.25Å; F268-R626 WeakPolarHBondContact CZ-O 3.37Å; F268-K629 HydrophobicContact CD1-CD 3.44Å; F268-K629 VanDerWaalsContact CD1-CD 3.44Å; F268-K629 VanDerWaalsContact CD1-CE 3.41Å; F268-K629 HydrophobicContact CD1-CG 4.08Å; F268-K629 HydrophobicContact CE1-CB 3.62Å; F268-K629 HydrophobicContact CE1-CD 3.38Å; F268-K629 HydrophobicContact CE1-CG 3.45Å; F268-K629 VanDerWaalsContact CE1-CG 3.45Å; F268-K629 HydrophobicContact CG-CD 4.37Å; F268-K629 HydrophobicContact CZ-CB 3.8Å; F268-K629 HydrophobicContact CZ-CD 4.31Å; F268-K629 HydrophobicContact CZ-CG 4.17Å; F268-A630 HydrophobicContact CZ-CB 3.93Å; F268-L633 HydrophobicContact CE1-CD1 4.47Å
269D39.1Very low40Very low61 Ų6176.8 Ų76.833%0.32638%0.379SS..Hα-helixtrans-71.4-23.3-179.5-56.3-27.3000111.8T265 Q266 I272 H273 K629T265-D269 PolarHBondContact O-N 3.43Å; Q266-D269 PolarHBondContact O-N 2.94Å; D269-I272 WeakPolarHBondContact OD1-CD1 3.17Å; D269-H273 PolarHBondContact O-CD2 3.03Å; D269-H273 PolarHBondContact O-N 3.38Å; D269-K629 IonicContact OD1-NZ 3.24Å; D269-K629 PolarHBondContact OD1-NZ 2.95Å
270I41.1Very low40.3Very low99 Ų9970.2 Ų70.251%0.50836%0.358SS..Hα-helixtrans-74.2-37.1167.5-59.5169.4000111.6E267 F268 H273E267-I270 PolarHBondContact O-N 3.07Å; F268-I270 VanDerWaalsContact C-N 3.26Å; F268-I270 PolarHBondContact O-N 3.03Å; I270-H273 PolarHBondContact O-N 3.02Å
271E43.2Very low41Very low10 Ų1069.3 Ų69.35%0.04736%0.356CS..Hα-helixtrans-58.5-48.5173-129.7173.1160.700110.1E267 F268 H273 R274 H580 R626E267-E271 PolarHBondContact O-N 3.05Å; F268-E271 WeakPolarHBondContact CD2-OE2 3.36Å; F268-E271 WeakPolarHBondContact O-CA 3.5Å; F268-E271 WeakPolarHBondContact O-CB 3.06Å; F268-E271 PolarHBondContact O-N 3.09Å; F268-E271 VanDerWaalsContact O-N 3.1Å; E271-H273 VanDerWaalsContact C-N 3.34Å; E271-H273 PolarHBondContact O-N 2.92Å; E271-R274 WeakPolarHBondContact O-CB 3.39Å; E271-R274 PolarHBondContact O-N 2.87Å; E271-H580 IonicContact OE1-CE1 3.25Å; E271-H580 PolarHBondContact OE1-CE1 2.84Å; E271-R626 IonicContact OE1-CZ 3.78Å; E271-R626 IonicContact OE1-NE 2.69Å; E271-R626 IonicContact OE1-NH1 3.42Å; E271-R626 PolarHBondContact OE1-NH1 3.19Å; E271-R626 WeakPolarHBondContact OE2-CD 3.08Å; E271-R626 IonicContact OE2-CZ 3.41Å; E271-R626 IonicContact OE2-NE 3.14Å; E271-R626 PolarHBondContact OE2-NE 2.97Å; E271-R626 VanDerWaalsContact OE2-NE 3.14Å; E271-R626 IonicContact OE2-NH1 3.45Å; E271-R626 PolarHBondContact OE2-NH1 3.16Å; E271-R626 IonicContact OE2-NH2 3.52Å
272I42.7Very low41.9Very low19 Ų1966.4 Ų66.410%0.09734%0.339CS..Hα-helixtrans-58.7-39.4179.5-67.1158000112.8F268 D269 R274 L275 L633F268-I272 HydrophobicContact CD1-CD1 3.34Å; F268-I272 HydrophobicContact CD1-CG1 3.89Å; F268-I272 HydrophobicContact CE1-CD1 3.47Å; F268-I272 VanDerWaalsContact CE1-CD1 3.47Å; F268-I272 HydrophobicContact CE1-CG1 3.72Å; F268-I272 HydrophobicContact CG-CD1 4.47Å; F268-I272 WeakPolarHBondContact O-CD1 3.49Å; F268-I272 VanDerWaalsContact O-CG1 3.28Å; F268-I272 WeakPolarHBondContact O-CG1 3.34Å; F268-I272 PolarHBondContact O-N 3.39Å; D269-I272 WeakPolarHBondContact OD1-CD1 3.17Å; I272-R274 PolarHBondContact O-N 3.18Å; I272-L275 HydrophobicContact CB-CD1 4.44Å; I272-L275 HydrophobicContact CG2-CD1 4.17Å; I272-L275 VanDerWaalsContact O-CB 3.29Å; I272-L275 WeakPolarHBondContact O-CB 3.43Å; I272-L275 WeakPolarHBondContact O-CG 3.26Å; I272-L275 PolarHBondContact O-N 3.04Å; I272-L633 HydrophobicContact CB-CD1 4.41Å; I272-L633 HydrophobicContact CD1-CD1 3.16Å; I272-L633 HydrophobicContact CG1-CD1 3.5Å; I272-L633 HydrophobicContact CG2-CD1 3.97Å
273H43.9Very low43Very low76 Ų7666.9 Ų66.935%0.35234%0.336SS..G310 helixtrans-62.4-13.9-176.6-104.3-83.9000114.2D269 I270 E271D269-H273 PolarHBondContact O-CD2 3.03Å; D269-H273 PolarHBondContact O-N 3.38Å; I270-H273 PolarHBondContact O-N 3.02Å; E271-H273 VanDerWaalsContact C-N 3.34Å; E271-H273 PolarHBondContact O-N 2.92Å
274R49.5Very low44.6Very low89 Ų8969.2 Ų69.234%0.33635%0.346SS..G310 helixtrans-72.3-26.8173.2-63.3177.4175.2153.43.2113.6E271 I272 I276 Y587E271-R274 WeakPolarHBondContact O-CB 3.39Å; E271-R274 PolarHBondContact O-N 2.87Å; I272-R274 PolarHBondContact O-N 3.18Å; R274-I276 PolarHBondContact O-N 3.1Å; R274-Y587 PolarHBondContact NH1-OH 3.41Å
275L45.2Very low46.3Very low15 Ų1565.3 Ų65.38%0.07933%0.327CS..G310 helixtrans-67.4-13.9-172.2-67.6163.1000114.6I272 A540 E556I272-L275 HydrophobicContact CB-CD1 4.44Å; I272-L275 HydrophobicContact CG2-CD1 4.17Å; I272-L275 VanDerWaalsContact O-CB 3.29Å; I272-L275 WeakPolarHBondContact O-CB 3.43Å; I272-L275 WeakPolarHBondContact O-CG 3.26Å; I272-L275 PolarHBondContact O-N 3.04Å; L275-A540 HydrophobicContact CB-CB 4.15Å; L275-A540 HydrophobicContact CD2-CB 3.71Å; L275-A540 VanDerWaalsContact CD2-O 3.3Å; L275-A540 WeakPolarHBondContact CD2-O 3.33Å; L275-A540 WeakPolarHBondContact O-CB 3.33Å; L275-E556 HydrophobicContact CD2-CG 3.7Å; L275-E556 VanDerWaalsContact CD2-OE1 3.3Å; L275-E556 WeakPolarHBondContact CD2-OE1 3.22Å
276I44.1Very low48.1Very low57 Ų5763.6 Ų63.629%0.29232%0.317SS..G310 helixtrans-120.5-12-159.2-55.5140.7000113.1R274 S278 L664R274-I276 PolarHBondContact O-N 3.1Å; I276-S278 PolarHBondContact O-N 3.06Å; I276-L664 HydrophobicContact CD1-CD2 3.51Å; I276-L664 HydrophobicContact CG1-CD2 4.31Å
277V42.6Very low50Low61 Ų6159.6 Ų59.637%0.3730%0.299SS..  trans-81.586.2-172.6-175.60000111N562 I793V277-N562 PolarHBondContact O-ND2 3.22Å; V277-I793 HydrophobicContact CG2-CD1 3.75Å
278S39.9Very low52Low67 Ų6754.1 Ų54.147%0.46927%0.274SS..  trans-61.4131179-176.80000111.8I276 A280I276-S278 PolarHBondContact O-N 3.06Å; S278-A280 PolarHBondContact O-N 2.61Å; S278-A280 VanDerWaalsContact O-N 3.14Å
279P47.2Very low53.6Low19 Ų1956.3 Ų56.312%0.12329%0.289CS..  trans-84.391.5-169.433.1-37.8000114R561P279-R561 HydrophobicContact CB-CB 4.27Å; P279-R561 HydrophobicContact CB-CG 4.35Å; P279-R561 PolarHBondContact O-NH1 3.4Å; P279-R561 PolarHBondContact O-NH2 2.88Å
280A40.1Very low55.7Low43 Ų4357.7 Ų57.736%0.35530%0.299SS..SBendtrans66.5158.6178.700000115.6S278 L462S278-A280 PolarHBondContact O-N 2.61Å; S278-A280 VanDerWaalsContact O-N 3.14Å; A280-L462 HydrophobicContact CB-CD2 4.3Å
281Q46.1Very low57.6Low123 Ų12355.4 Ų55.458%0.57529%0.291SS*.  trans-74.4155.8177.2-55.7-159.577.400111.7D934Q281-D934 WeakPolarHBondContact CB-OD1 3.26Å; Q281-D934 WeakPolarHBondContact CG-OD1 3.45Å; Q281-D934 PolarHBondContact NE2-OD1 3.25Å; Q281-D934 PolarHBondContact NE2-OD2 3.16Å
282Y52.7Low59.4Low76 Ų7657.9 Ų57.930%0.29830%0.303SS..  trans-70.8133.9172.9174.7-90.1000110.9L284 P435 F436 L437 T448 L462 S463Y282-L284 HydrophobicContact CE1-CB 4.29Å; Y282-P435 HydrophobicContact CD1-CB 3.3Å; Y282-P435 HydrophobicContact CD1-CG 3.49Å; Y282-P435 VanDerWaalsContact CD1-CG 3.49Å; Y282-P435 HydrophobicContact CD2-CB 3.81Å; Y282-P435 HydrophobicContact CD2-CG 4.09Å; Y282-P435 HydrophobicContact CE1-CB 3.34Å; Y282-P435 HydrophobicContact CE1-CG 4.08Å; Y282-P435 HydrophobicContact CE2-CB 3.8Å; Y282-P435 HydrophobicContact CG-CB 3.53Å; Y282-P435 HydrophobicContact CG-CG 3.47Å; Y282-P435 VanDerWaalsContact CG-CG 3.47Å; Y282-F436 WeakPolarHBondContact CE2-O 3.36Å; Y282-L437 HydrophobicContact CD2-CD2 4.44Å; Y282-T448 HydrophobicContact CD2-CG2 3.4Å; Y282-T448 VanDerWaalsContact CD2-CG2 3.4Å; Y282-T448 HydrophobicContact CE2-CG2 4.31Å; Y282-T448 HydrophobicContact CG-CG2 3.91Å; Y282-L462 VanDerWaalsContact CD2-O 3.22Å; Y282-L462 WeakPolarHBondContact CD2-O 3.44Å; Y282-S463 VanDerWaalsContact CE2-CA 3.47Å; Y282-S463 VanDerWaalsContact CZ-CB 3.46Å; Y282-S463 WeakPolarHBondContact OH-CB 3.41Å
283R56.4Low60.8Low131 Ų13158.8 Ų58.849%0.49431%0.309SS..  trans-135.8128.5170-170172.3179.8156.44.4108.7Q285 L462 S463 D934R283-Q285 PolarHBondContact O-N 2.76Å; R283-L462 HydrophobicContact CB-CB 4Å; R283-L462 HydrophobicContact CB-CD1 3.82Å; R283-L462 CarbonylContact O-C 3.57Å; R283-L462 WeakPolarHBondContact O-CB 3.29Å; R283-S463 WeakPolarHBondContact O-CB 3.29Å; R283-S463 PolarHBondContact O-N 3.22Å; R283-D934 PolarHBondContact NH1-O 2.86Å
284L65.3Low61.9Low117 Ų11759 Ų5961%0.61331%0.308SS*.  trans-63.7102.8176.5-179.861.1000109.6Y282Y282-L284 HydrophobicContact CE1-CB 4.29Å
285Q71.6Confident62.4Low23 Ų2355.5 Ų55.511%0.10730%0.297CS..  trans-118.498175.4-76.8-173.8-58.700107.5R283 V287 N296 S461 S463 H464R283-Q285 PolarHBondContact O-N 2.76Å; Q285-V287 PolarHBondContact O-N 3.5Å; Q285-N296 PolarHBondContact NE2-OD1 2.91Å; Q285-S461 PolarHBondContact O-OG 3.24Å; Q285-S463 PolarHBondContact N-OG 3.33Å; Q285-S463 PolarHBondContact O-OG 3.33Å; Q285-S463 VanDerWaalsContact O-OG 3.09Å; Q285-H464 PolarHBondContact O-CE1 3.22Å; Q285-H464 PolarHBondContact O-ND1 3.31Å
286P75.5Confident62.7Low33 Ų3360.4 Ų60.421%0.21432%0.323CS..  trans-62.9126.9-177.525-32.8000110.5Y294 M301 I311P286-Y294 WeakPolarHBondContact O-CA 3.35Å; P286-Y294 VanDerWaalsContact O-CB 3.24Å; P286-Y294 WeakPolarHBondContact O-CB 3.24Å; P286-M301 HydrophobicContact CB-CE 4.4Å; P286-M301 HydrophobicContact CB-SD 4.44Å; P286-M301 HydrophobicContact CG-SD 4.18Å; P286-M301 VanDerWaalsContact O-CE 3.25Å; P286-M301 WeakPolarHBondContact O-CE 3.32Å; P286-M301 VanDerWaalsContact O-SD 3.33Å; P286-I311 HydrophobicContact CB-CB 3.91Å; P286-I311 HydrophobicContact CB-CD1 3.83Å; P286-I311 HydrophobicContact CB-CG1 4.48Å; P286-I311 HydrophobicContact CB-CG2 3.63Å; P286-I311 HydrophobicContact CG-CD1 4.28Å; P286-I311 HydrophobicContact CG-CG2 3.99Å
287V79.9Confident63Low7 Ų758.7 Ų58.74%0.04232%0.317CS..EExtended strand (participates in β ladder)trans-99.5135.4173.3171.30000108.9Q285 P289 V440 V460 H464Q285-V287 PolarHBondContact O-N 3.5Å; V287-P289 WeakPolarHBondContact O-CD 3.03Å; V287-V440 HydrophobicContact CB-CG1 4.11Å; V287-V440 HydrophobicContact CG1-CG1 3.9Å; V287-V460 HydrophobicContact CG1-CG1 3.9Å; V287-V460 HydrophobicContact CG2-CB 4.35Å; V287-V460 HydrophobicContact CG2-CG1 3.82Å; V287-H464 HydrophobicContact CB-CB 4.23Å; V287-H464 HydrophobicContact CG2-CB 3.65Å
288C82.5Confident63.6Low0 Ų061.7 Ų61.70%034%0.338CS..EExtended strand (participates in β ladder)trans-72.9113.5173.4175.30000109.6V290 C291 E292 V293 M301 H313C288-V290 PolarHBondContact O-N 3.4Å; C288-C291 VanDerWaalsContact CB-SG 3.59Å; C288-C291 PolarHBondContact O-N 2.88Å; C288-E292 WeakPolarHBondContact O-CA 3.25Å; C288-E292 PolarHBondContact O-N 3.27Å; C288-V293 PolarHBondContact N-O 2.85Å; C288-M301 HydrophobicContact CB-CE 3.72Å; C288-H313 VanDerWaalsContact CB-ND1 3.3Å; C288-H313 WeakPolarHBondContact CB-ND1 3.37Å; C288-H313 PolarHBondContact SG-N 3.21Å
289P77.9Confident64.7Low56 Ų5661.4 Ų61.436%0.36435%0.346SS..THydrogen-bonded Turntrans-67.59.4-176.728.1-39.1000115.7V287 V312V287-P289 WeakPolarHBondContact O-CD 3.03Å; P289-V312 HydrophobicContact CG-CG1 4.07Å
290V81.3Confident66Low91 Ų9162.7 Ų62.755%0.55235%0.35SS*.THydrogen-bonded Turntrans-112.1-25.7177.3176.90000112.8C288 C316 M317C288-V290 PolarHBondContact O-N 3.4Å; V290-C316 HydrophobicContact CB-CB 4.09Å; V290-C316 HydrophobicContact CG1-CB 4.01Å; V290-M317 HydrophobicContact CB-CE 4.09Å; V290-M317 HydrophobicContact CG2-CE 3.57Å
291C81.7Confident67.9Low50 Ų5062 Ų6234%0.33834%0.339SS..THydrogen-bonded Turntrans-117.4-8.3173.360.90000114C288 V293 H313 C316C288-C291 VanDerWaalsContact CB-SG 3.59Å; C288-C291 PolarHBondContact O-N 2.88Å; C291-V293 PolarHBondContact O-N 3.47Å; C291-H313 PolarHBondContact SG-ND1 3.48Å; C291-C316 VanDerWaalsContact SG-SG 3.68Å
292E82.3Confident69.9Low62 Ų6257.4 Ų57.429%0.2932%0.318SS..THydrogen-bonded Turntrans58.532.3-178.3-56.8-178171.200113.2C288 V440 R441 V460C288-E292 WeakPolarHBondContact O-CA 3.25Å; C288-E292 PolarHBondContact O-N 3.27Å; E292-V440 HydrophobicContact CG-CG2 4Å; E292-R441 WeakPolarHBondContact OE1-CD 3.34Å; E292-R441 WeakPolarHBondContact OE1-CG 3.17Å; E292-R441 IonicContact OE1-CZ 3.13Å; E292-R441 IonicContact OE1-NE 2.66Å; E292-R441 PolarHBondContact OE1-NE 2.95Å; E292-R441 IonicContact OE1-NH2 3.74Å; E292-R441 IonicContact OE2-CZ 3.42Å; E292-R441 IonicContact OE2-NE 3.2Å; E292-R441 PolarHBondContact OE2-NE 3.39Å; E292-R441 IonicContact OE2-NH2 2.7Å; E292-R441 PolarHBondContact OE2-NH2 3Å; E292-V460 WeakPolarHBondContact O-CG1 3.49Å
293V71.1Confident71.6Confident38 Ų3858.9 Ų58.923%0.2333%0.327CS..EExtended strand (participates in β ladder)trans-120.4137175.7174.40000109.5C288 C291 H313C288-V293 PolarHBondContact N-O 2.85Å; C291-V293 PolarHBondContact O-N 3.47Å; V293-H313 PolarHBondContact O-CE1 2.96Å
294Y67.4Low73.2Confident82 Ų8252.8 Ų52.832%0.32231%0.305SS..EExtended strand (participates in β ladder)trans-89.1156.216666.7-88.2000110.4P286 N296 V460P286-Y294 WeakPolarHBondContact O-CA 3.35Å; P286-Y294 VanDerWaalsContact O-CB 3.24Å; P286-Y294 WeakPolarHBondContact O-CB 3.24Å; Y294-N296 WeakPolarHBondContact CD2-OD1 3.47Å; Y294-N296 WeakPolarHBondContact CE2-OD1 3.25Å; Y294-V460 VanDerWaalsContact CD1-O 3.3Å; Y294-V460 WeakPolarHBondContact CD1-O 3.25Å; Y294-V460 WeakPolarHBondContact CE1-O 3.45Å
295S59.5Low74.4Confident15 Ų1551 Ų5111%0.10529%0.293CS..  trans-119.9132.2164.3-175.30000110.3A297 Q300S295-A297 VanDerWaalsContact C-N 3.29Å; S295-A297 PolarHBondContact OG-N 3Å; S295-A297 VanDerWaalsContact OG-N 3.16Å; S295-Q300 PolarHBondContact OG-OE1 3.35Å
296N52.3Low75Confident118 Ų11850.5 Ų50.563%0.63130%0.295SS*.  trans-83-6.4170.6-73.8-12.1000112.2Q285 Y294Q285-N296 PolarHBondContact NE2-OD1 2.91Å; Y294-N296 WeakPolarHBondContact CD2-OD1 3.47Å; Y294-N296 WeakPolarHBondContact CE2-OD1 3.25Å
297A50.1Low75.2Confident20 Ų2053 Ų5317%0.16531%0.31CS..SBendtrans-92.4125.5-177.100000111.2S295 Q300S295-A297 VanDerWaalsContact C-N 3.29Å; S295-A297 PolarHBondContact OG-N 3Å; S295-A297 VanDerWaalsContact OG-N 3.16Å; A297-Q300 VanDerWaalsContact CB-CD 3.48Å; A297-Q300 HydrophobicContact CB-CG 4.12Å
298P54.1Low75.3Confident125 Ų12552.9 Ų52.981%0.81231%0.31SS*.THydrogen-bonded Turntrans-54.5151175.7-27.635.7000113.4Q300P298-Q300 VanDerWaalsContact C-N 3.28Å; P298-Q300 PolarHBondContact O-N 2.71Å
299G63.4Low75.2Confident61 Ų6154.2 Ų54.263%0.62932%0.324SS*.THydrogen-bonded Turntrans74.93.2174.400000116.2F302G299-F302 WeakPolarHBondContact O-CE1 3.14Å
300Q74.7Confident75.4Confident45 Ų4555.3 Ų55.321%0.2132%0.321CS..SBendtrans-98.2-24.5-176.7-59.3-166.7-10.400114.7S295 A297 P298 H313 P314 L1101 G1102S295-Q300 PolarHBondContact OG-OE1 3.35Å; A297-Q300 VanDerWaalsContact CB-CD 3.48Å; A297-Q300 HydrophobicContact CB-CG 4.12Å; P298-Q300 VanDerWaalsContact C-N 3.28Å; P298-Q300 PolarHBondContact O-N 2.71Å; Q300-H313 PolarHBondContact O-CD2 3.05Å; Q300-P314 WeakPolarHBondContact O-CD 3.48Å; Q300-L1101 VanDerWaalsContact NE2-C 3.32Å; Q300-L1101 PolarHBondContact NE2-O 2.99Å; Q300-L1101 PolarHBondContact OE1-O 3.05Å; Q300-G1102 VanDerWaalsContact OE1-CA 3.24Å
301M81.1Confident75.6Confident28 Ų2853.7 Ų53.714%0.13831%0.308CS..SBendtrans-114.6124.7174.4-54.2178.881.900107.8P286 C288 I311 V312 H313P286-M301 HydrophobicContact CB-CE 4.4Å; P286-M301 HydrophobicContact CB-SD 4.44Å; P286-M301 HydrophobicContact CG-SD 4.18Å; P286-M301 VanDerWaalsContact O-CE 3.25Å; P286-M301 WeakPolarHBondContact O-CE 3.32Å; P286-M301 VanDerWaalsContact O-SD 3.33Å; C288-M301 HydrophobicContact CB-CE 3.72Å; M301-I311 HydrophobicContact CB-CG2 3.5Å; M301-I311 HydrophobicContact CE-CG2 4.02Å; M301-I311 HydrophobicContact CG-CG2 4.46Å; M301-I311 HydrophobicContact SD-CG2 4.23Å; M301-V312 CarbonylContact C-O 3.59Å; M301-V312 VanDerWaalsContact CA-O 3.29Å; M301-V312 WeakPolarHBondContact CA-O 3.12Å; M301-H313 WeakPolarHBondContact CG-NE2 3.33Å
302F87.8Confident75.9Confident27 Ų2751.5 Ų51.512%0.11829%0.293CS..EExtended strand (participates in β ladder)trans-99.2138176.4-63.5-12000109.6G299 I311 V312 P314 S328 P330 F333G299-F302 WeakPolarHBondContact O-CE1 3.14Å; F302-I311 WeakPolarHBondContact O-CA 3.36Å; F302-V312 PolarHBondContact N-O 3.05Å; F302-V312 PolarHBondContact O-N 3.23Å; F302-P314 HydrophobicContact CB-CG 4.11Å; F302-P314 HydrophobicContact CD1-CG 4.09Å; F302-P314 HydrophobicContact CD2-CB 4.11Å; F302-P314 HydrophobicContact CD2-CG 3.24Å; F302-P314 HydrophobicContact CE1-CG 4.3Å; F302-P314 HydrophobicContact CE2-CB 4.25Å; F302-P314 HydrophobicContact CE2-CG 3.5Å; F302-P314 HydrophobicContact CG-CG 3.55Å; F302-P314 HydrophobicContact CZ-CG 4.03Å; F302-S328 WeakPolarHBondContact CE2-O 3.36Å; F302-P330 HydrophobicContact CD1-CB 3.94Å; F302-P330 HydrophobicContact CD1-CG 4.09Å; F302-P330 HydrophobicContact CE1-CB 3.99Å; F302-P330 HydrophobicContact CE1-CG 3.61Å; F302-P330 HydrophobicContact CE2-CG 4.32Å; F302-P330 HydrophobicContact CG-CB 4.26Å; F302-P330 HydrophobicContact CZ-CB 4.36Å; F302-P330 HydrophobicContact CZ-CG 3.75Å; F302-F333 HydrophobicContact CB-CB 4.05Å; F302-F333 HydrophobicContact CB-CD1 3.45Å; F302-F333 VanDerWaalsContact CB-CD1 3.45Å; F302-F333 HydrophobicContact CB-CD2 4.38Å; F302-F333 HydrophobicContact CB-CE1 3.93Å; F302-F333 HydrophobicContact CB-CG 3.71Å; F302-F333 HydrophobicContact CD2-CB 3.7Å; F302-F333 HydrophobicContact CD2-CD1 4.32Å; F302-F333 AromaticContact CD2-CD2 3.8Å; F302-F333 HydrophobicContact CD2-CD2 3.8Å; F302-F333 AromaticContact CD2-CG 3.69Å; F302-F333 HydrophobicContact CD2-CG 3.69Å; F302-F333 HydrophobicContact CG-CB 4.32Å; F302-F333 HydrophobicContact CG-CD1 4.43Å; F302-F333 HydrophobicContact CG-CG 4.22Å
303Q88.4Confident76Confident107 Ų10749.7 Ų49.750%0.529%0.285SS..EExtended strand (participates in β ladder)trans-74.5129.3167.1-163.7176.49.300108.9Q305 G309 I311Q303-Q305 PolarHBondContact O-N 3.38Å; Q303-Q305 VanDerWaalsContact O-N 3.17Å; Q303-G309 WeakPolarHBondContact CG-O 3.22Å; Q303-G309 PolarHBondContact NE2-O 3.05Å; Q303-I311 HydrophobicContact CB-CG1 4.11Å; Q303-I311 HydrophobicContact CG-CG1 3.99Å
304C89.5Confident76.6Confident3 Ų349.7 Ų49.72%0.0229%0.286CS..  trans-66.7113.3176.4-179.10000110.8G306 G309 R310 F333 C335 C338C304-G306 PolarHBondContact O-N 2.83Å; C304-G306 VanDerWaalsContact O-O 3.1Å; C304-G309 WeakPolarHBondContact O-CA 3.42Å; C304-G309 PolarHBondContact O-N 2.77Å; C304-R310 WeakPolarHBondContact CB-O 3.49Å; C304-R310 PolarHBondContact N-O 3.37Å; C304-F333 CarbonylContact C-O 3.42Å; C304-F333 WeakPolarHBondContact CA-O 3.38Å; C304-C335 HydrophobicContact CB-CB 4.39Å; C304-C335 PolarHBondContact SG-N 2.68Å; C304-C335 VanDerWaalsContact SG-SG 3.69Å; C304-C338 VanDerWaalsContact SG-CB 3.59Å; C304-C338 VanDerWaalsContact SG-SG 3.66Å
305Q89.8Confident77.5Confident80 Ų8054.3 Ų54.337%0.37431%0.31SS..THydrogen-bonded Turntrans-73.322.4177.6-52.5-63.4-7.200113.7Q303 P330 F333 R334Q303-Q305 PolarHBondContact O-N 3.38Å; Q303-Q305 VanDerWaalsContact O-N 3.17Å; Q305-P330 PolarHBondContact NE2-O 2.57Å; Q305-F333 WeakPolarHBondContact CG-O 3.18Å; Q305-F333 PolarHBondContact N-O 3.49Å; Q305-R334 HydrophobicContact CB-CG 4.37Å; Q305-R334 PolarHBondContact O-NE 3.43Å; Q305-R334 VanDerWaalsContact O-NE 3.12Å; Q305-R334 PolarHBondContact O-NH2 2.8Å
306G83.8Confident78.6Confident13 Ų1355.1 Ų55.113%0.13432%0.315CS..THydrogen-bonded Turntrans-111.9180169.400000109.8C304 C308 G309C304-G306 PolarHBondContact O-N 2.83Å; C304-G306 VanDerWaalsContact O-O 3.1Å; G306-C308 PolarHBondContact O-N 3.18Å; G306-G309 PolarHBondContact O-N 2.93Å
307P79.8Confident80.3Confident84 Ų8450.6 Ų50.655%0.54529%0.29SS..THydrogen-bonded Turntrans-58.2-17.5-174.324.3-35.5000114F343 S372P307-F343 HydrophobicContact CG-CZ 3.98Å; P307-S372 WeakPolarHBondContact O-CB 3.29Å
308C83.2Confident81.8Confident6 Ų659.4 Ų59.44%0.04132%0.319CS..THydrogen-bonded Turntrans-76.7-19.2-179.289.30000117.1G306 R310 C335 C338 S372G306-C308 PolarHBondContact O-N 3.18Å; C308-R310 HydrophobicContact CB-CG 4.23Å; C308-R310 WeakPolarHBondContact O-CG 3.24Å; C308-R310 PolarHBondContact O-N 3.47Å; C308-C335 PolarHBondContact SG-SG 3.29Å; C308-C338 VanDerWaalsContact CB-SG 3.51Å; C308-C338 PolarHBondContact N-SG 2.82Å; C308-C338 PolarHBondContact SG-SG 2.97Å; C308-S372 VanDerWaalsContact CA-CB 3.42Å; C308-S372 WeakPolarHBondContact CA-OG 3.37Å
309G80.3Confident83.2Confident27 Ų2756.1 Ų56.128%0.27829%0.291SS..  trans55.56.5176.200000116.5Q303 C304 G306 I311Q303-G309 WeakPolarHBondContact CG-O 3.22Å; Q303-G309 PolarHBondContact NE2-O 3.05Å; C304-G309 WeakPolarHBondContact O-CA 3.42Å; C304-G309 PolarHBondContact O-N 2.77Å; G306-G309 PolarHBondContact O-N 2.93Å; G309-I311 PolarHBondContact O-N 3.26Å
310R81.8Confident83.8Confident80 Ų8061.2 Ų61.230%0.30230%0.296SS..  trans-70.7131.8-170.3-65.5-174.1-164.5141.210.5111.1C304 C308 V312C304-R310 WeakPolarHBondContact CB-O 3.49Å; C304-R310 PolarHBondContact N-O 3.37Å; C308-R310 HydrophobicContact CB-CG 4.23Å; C308-R310 WeakPolarHBondContact O-CG 3.24Å; C308-R310 PolarHBondContact O-N 3.47Å; R310-V312 HydrophobicContact CB-CG1 4.47Å
311I86.7Confident83.9Confident57 Ų5763.7 Ų63.729%0.29231%0.314SS..EExtended strand (participates in β ladder)trans-84.3121.3172.1-60167.7000108.3P286 M301 F302 Q303 G309P286-I311 HydrophobicContact CB-CB 3.91Å; P286-I311 HydrophobicContact CB-CD1 3.83Å; P286-I311 HydrophobicContact CB-CG1 4.48Å; P286-I311 HydrophobicContact CB-CG2 3.63Å; P286-I311 HydrophobicContact CG-CD1 4.28Å; P286-I311 HydrophobicContact CG-CG2 3.99Å; M301-I311 HydrophobicContact CB-CG2 3.5Å; M301-I311 HydrophobicContact CE-CG2 4.02Å; M301-I311 HydrophobicContact CG-CG2 4.46Å; M301-I311 HydrophobicContact SD-CG2 4.23Å; F302-I311 WeakPolarHBondContact O-CA 3.36Å; Q303-I311 HydrophobicContact CB-CG1 4.11Å; Q303-I311 HydrophobicContact CG-CG1 3.99Å; G309-I311 PolarHBondContact O-N 3.26Å
312V86.8Confident83.8Confident3 Ų368.1 Ų68.12%0.01835%0.345CS..EExtended strand (participates in β ladder)trans-144.1148.7-173.5-76.90000111P289 M301 F302 R310 P314 M317 F333P289-V312 HydrophobicContact CG-CG1 4.07Å; M301-V312 CarbonylContact C-O 3.59Å; M301-V312 VanDerWaalsContact CA-O 3.29Å; M301-V312 WeakPolarHBondContact CA-O 3.12Å; F302-V312 PolarHBondContact N-O 3.05Å; F302-V312 PolarHBondContact O-N 3.23Å; R310-V312 HydrophobicContact CB-CG1 4.47Å; V312-P314 WeakPolarHBondContact O-CD 3.41Å; V312-M317 HydrophobicContact CB-CE 3.72Å; V312-M317 HydrophobicContact CB-SD 4.27Å; V312-M317 HydrophobicContact CG1-CE 3.67Å; V312-M317 HydrophobicContact CG1-SD 4.21Å; V312-M317 HydrophobicContact CG2-CE 4.13Å; V312-M317 HydrophobicContact CG2-CG 4.18Å; V312-M317 HydrophobicContact CG2-SD 4.03Å; V312-F333 HydrophobicContact CG2-CE1 3.39Å; V312-F333 HydrophobicContact CG2-CZ 3.49Å; V312-F333 VanDerWaalsContact CG2-CZ 3.49Å
313H83.6Confident83.7Confident25 Ų2569 Ų6912%0.11635%0.353CS..  trans-63.4123.6162.9-63.4118000109.1C288 C291 V293 Q300 M301 H315 C316C288-H313 VanDerWaalsContact CB-ND1 3.3Å; C288-H313 WeakPolarHBondContact CB-ND1 3.37Å; C288-H313 PolarHBondContact SG-N 3.21Å; C291-H313 PolarHBondContact SG-ND1 3.48Å; V293-H313 PolarHBondContact O-CE1 2.96Å; Q300-H313 PolarHBondContact O-CD2 3.05Å; M301-H313 WeakPolarHBondContact CG-NE2 3.33Å; H313-H315 VanDerWaalsContact C-N 3.27Å; H313-H315 PolarHBondContact O-N 3.31Å; H313-C316 HydrophobicContact CB-CB 4.13Å; H313-C316 WeakPolarHBondContact O-CB 3.33Å; H313-C316 PolarHBondContact O-N 2.88Å
314P85.2Confident83.6Confident38 Ų3867.1 Ų67.125%0.24735%0.35CS..G310 helixtrans-57.5-40.4-177.8-27.936.7000112.5Q300 F302 V312 C316 M317 F333Q300-P314 WeakPolarHBondContact O-CD 3.48Å; F302-P314 HydrophobicContact CB-CG 4.11Å; F302-P314 HydrophobicContact CD1-CG 4.09Å; F302-P314 HydrophobicContact CD2-CB 4.11Å; F302-P314 HydrophobicContact CD2-CG 3.24Å; F302-P314 HydrophobicContact CE1-CG 4.3Å; F302-P314 HydrophobicContact CE2-CB 4.25Å; F302-P314 HydrophobicContact CE2-CG 3.5Å; F302-P314 HydrophobicContact CG-CG 3.55Å; F302-P314 HydrophobicContact CZ-CG 4.03Å; V312-P314 WeakPolarHBondContact O-CD 3.41Å; P314-C316 PolarHBondContact O-N 3.29Å; P314-M317 WeakPolarHBondContact O-CB 3.5Å; P314-M317 PolarHBondContact O-N 3.22Å; P314-F333 HydrophobicContact CB-CD2 4.34Å; P314-F333 HydrophobicContact CB-CE2 3.85Å; P314-F333 HydrophobicContact CB-CZ 4.49Å; P314-F333 HydrophobicContact CG-CE2 4.31Å
315H85Confident83.2Confident178 Ų17871.4 Ų71.482%0.82439%0.386SS*.G310 helixtrans-69.7-12.9178.7-153.196.1000113.9H313H313-H315 VanDerWaalsContact C-N 3.27Å; H313-H315 PolarHBondContact O-N 3.31Å
316C83.7Confident83Confident32 Ų3270.5 Ų70.522%0.21638%0.384CS..G310 helixtrans-79.7-18.1169.4-72.30000112.6V290 C291 H313 P314 R318V290-C316 HydrophobicContact CB-CB 4.09Å; V290-C316 HydrophobicContact CG1-CB 4.01Å; C291-C316 VanDerWaalsContact SG-SG 3.68Å; H313-C316 HydrophobicContact CB-CB 4.13Å; H313-C316 WeakPolarHBondContact O-CB 3.33Å; H313-C316 PolarHBondContact O-N 2.88Å; P314-C316 PolarHBondContact O-N 3.29Å; C316-R318 PolarHBondContact O-N 3.32Å
317M86.7Confident83.2Confident23 Ų2370.3 Ų70.311%0.11338%0.38CS..  trans-77.3118.2179.6-63.9-52.692.200111V290 V312 P314 Y319 F333 C335 P336V290-M317 HydrophobicContact CB-CE 4.09Å; V290-M317 HydrophobicContact CG2-CE 3.57Å; V312-M317 HydrophobicContact CB-CE 3.72Å; V312-M317 HydrophobicContact CB-SD 4.27Å; V312-M317 HydrophobicContact CG1-CE 3.67Å; V312-M317 HydrophobicContact CG1-SD 4.21Å; V312-M317 HydrophobicContact CG2-CE 4.13Å; V312-M317 HydrophobicContact CG2-CG 4.18Å; V312-M317 HydrophobicContact CG2-SD 4.03Å; P314-M317 WeakPolarHBondContact O-CB 3.5Å; P314-M317 PolarHBondContact O-N 3.22Å; M317-Y319 HydrophobicContact CB-CD2 4.34Å; M317-Y319 HydrophobicContact CB-CE2 3.5Å; M317-Y319 VanDerWaalsContact CB-CE2 3.5Å; M317-F333 HydrophobicContact CG-CE2 4.21Å; M317-F333 HydrophobicContact CG-CZ 3.69Å; M317-C335 HydrophobicContact CG-CB 4.43Å; M317-C335 HydrophobicContact SD-CB 3.86Å; M317-P336 HydrophobicContact CB-CG 4.22Å
318R82.7Confident83.2Confident205 Ų20570.3 Ų70.377%0.77438%0.382SS*.  trans-101.4114173.1-63.9-178.1-179.2-120.8-4.3109.4C316 P336C316-R318 PolarHBondContact O-N 3.32Å; R318-P336 WeakPolarHBondContact O-CG 3.33Å
319Y82.6Confident83.2Confident57 Ų5775.9 Ų75.922%0.22440%0.402CS..  trans-94.1144.9178-54.7-95.5000110.1M317 T321 P323 N327 F333 R334 P336 L339M317-Y319 HydrophobicContact CB-CD2 4.34Å; M317-Y319 HydrophobicContact CB-CE2 3.5Å; M317-Y319 VanDerWaalsContact CB-CE2 3.5Å; Y319-T321 WeakPolarHBondContact CB-O 3.4Å; Y319-P323 HydrophobicContact CD1-CB 4.03Å; Y319-P323 HydrophobicContact CD1-CG 4.35Å; Y319-P323 HydrophobicContact CD2-CG 4.04Å; Y319-P323 HydrophobicContact CE1-CB 4.06Å; Y319-P323 HydrophobicContact CE1-CG 4.44Å; Y319-P323 HydrophobicContact CE2-CG 4.14Å; Y319-P323 HydrophobicContact CG-CB 4.32Å; Y319-P323 HydrophobicContact CG-CG 4.17Å; Y319-N327 PolarHBondContact OH-ND2 3.34Å; Y319-F333 WeakPolarHBondContact OH-CE2 3.37Å; Y319-R334 WeakPolarHBondContact CE1-O 3.22Å; Y319-R334 PolarHBondContact OH-O 3.35Å; Y319-P336 HydrophobicContact CD1-CB 3.96Å; Y319-P336 HydrophobicContact CD1-CG 3.63Å; Y319-P336 HydrophobicContact CE1-CB 4.26Å; Y319-P336 HydrophobicContact CE1-CG 3.69Å; Y319-P336 HydrophobicContact CG-CG 4.07Å; Y319-L339 HydrophobicContact CD1-CD1 3.82Å; Y319-L339 HydrophobicContact CE1-CD1 3.56Å
320K77.4Confident83.4Confident168 Ų16877.8 Ų77.873%0.7341%0.409SS*.SBendtrans-72.6-44.6175.8-68176.1-175.5164.90110.9I340 E342K320-I340 HydrophobicContact CD-CD1 4.48Å; K320-E342 IonicContact NZ-OE2 3.97Å; K320-E342 PolarHBondContact NZ-OE2 2.92Å; K320-E342 VanDerWaalsContact NZ-OE2 3.14Å
321T76Confident83.7Confident97 Ų9779 Ų7960%0.59542%0.418SS*.SBendtrans-108.4153.9170.3440000108.8Y319Y319-T321 WeakPolarHBondContact CB-O 3.4Å
322P80Confident83.9Confident120 Ų12080.8 Ų80.878%0.77942%0.424SS*.PPolyproline II helixtrans-56.1134.9172.1-24.234.8000111.1
323P84.9Confident84.1Confident46 Ų4680.8 Ų80.830%0.29942%0.424SS..PPolyproline II helixtrans-71.7167.3173.433.7-36.7000110.7Y319 N327 L339Y319-P323 HydrophobicContact CD1-CB 4.03Å; Y319-P323 HydrophobicContact CD1-CG 4.35Å; Y319-P323 HydrophobicContact CD2-CG 4.04Å; Y319-P323 HydrophobicContact CE1-CB 4.06Å; Y319-P323 HydrophobicContact CE1-CG 4.44Å; Y319-P323 HydrophobicContact CE2-CG 4.14Å; Y319-P323 HydrophobicContact CG-CB 4.32Å; Y319-P323 HydrophobicContact CG-CG 4.17Å; P323-N327 HydrophobicContact CB-CB 3.92Å; P323-N327 HydrophobicContact CG-CB 4.47Å; P323-L339 HydrophobicContact CB-CD1 3.52Å
324P86.2Confident84.4Confident67 Ų6784.6 Ų84.644%0.43544%0.437SS..PPolyproline II helixtrans-51145.3170.4-27.336.2000112.3D326 N327 L339P324-D326 VanDerWaalsContact CB-OD1 3.27Å; P324-D326 WeakPolarHBondContact CB-OD1 3.21Å; P324-D326 PolarHBondContact O-N 3.38Å; P324-N327 HydrophobicContact CB-CB 4.37Å; P324-N327 WeakPolarHBondContact O-CB 3.44Å; P324-N327 PolarHBondContact O-N 3.23Å; P324-L339 HydrophobicContact CG-CD2 4.48Å
325A81Confident84.5Confident94 Ų9483 Ų8378%0.77743%0.427SS*.G310 helixtrans-61.2-29.8-173.200000113.4S328A325-S328 PolarHBondContact O-OG 2.9Å
326D86.6Confident84.6Confident60 Ų6075.7 Ų75.732%0.32140%0.395SS..G310 helixtrans-84.2-7.1176.660.5-14.2000114P324 S328 R329 K332P324-D326 VanDerWaalsContact CB-OD1 3.27Å; P324-D326 WeakPolarHBondContact CB-OD1 3.21Å; P324-D326 PolarHBondContact O-N 3.38Å; D326-S328 PolarHBondContact O-N 3.41Å; D326-R329 PolarHBondContact O-N 2.99Å; D326-K332 HydrophobicContact CB-CD 3.8Å; D326-K332 VanDerWaalsContact OD2-CD 3.26Å; D326-K332 WeakPolarHBondContact OD2-CD 3.41Å; D326-K332 WeakPolarHBondContact OD2-CE 3.06Å; D326-K332 IonicContact OD2-NZ 3.72Å; D326-K332 PolarHBondContact OD2-NZ 3.33Å
327N86.9Confident84.7Confident9 Ų976 Ų765%0.04839%0.393CS..G310 helixtrans-66.8-1.2169.4-161.291.4000112.7Y319 P323 P324 R329 F333 R334Y319-N327 PolarHBondContact OH-ND2 3.34Å; P323-N327 HydrophobicContact CB-CB 3.92Å; P323-N327 HydrophobicContact CG-CB 4.47Å; P324-N327 HydrophobicContact CB-CB 4.37Å; P324-N327 WeakPolarHBondContact O-CB 3.44Å; P324-N327 PolarHBondContact O-N 3.23Å; N327-R329 VanDerWaalsContact C-N 3.32Å; N327-F333 WeakPolarHBondContact O-CD2 3.17Å; N327-R334 PolarHBondContact ND2-O 2.84Å; N327-R334 WeakPolarHBondContact OD1-CB 3.42Å; N327-R334 PolarHBondContact OD1-N 3.21Å; N327-R334 PolarHBondContact OD1-O 2.93Å
328S80.5Confident84.8Confident84 Ų8475.4 Ų75.459%0.58739%0.392SS*.G310 helixtrans-76.9-14.1168.853.20000113.5F302 A325 D326F302-S328 WeakPolarHBondContact CE2-O 3.36Å; A325-S328 PolarHBondContact O-OG 2.9Å; D326-S328 PolarHBondContact O-N 3.41Å
329R83.6Confident85.1Confident124 Ų12468.6 Ų68.647%0.46837%0.37SS..SBendtrans-99.5143.2-174.7-50.9-176173.9-167.6-5.8112.9D326 N327 E331 K332 F333D326-R329 PolarHBondContact O-N 2.99Å; N327-R329 VanDerWaalsContact C-N 3.32Å; R329-E331 VanDerWaalsContact C-N 3.31Å; R329-E331 VanDerWaalsContact CB-OE1 3.31Å; R329-E331 WeakPolarHBondContact CB-OE1 3.35Å; R329-E331 WeakPolarHBondContact CB-OE2 3.44Å; R329-E331 WeakPolarHBondContact CD-OE1 3.39Å; R329-E331 IonicContact NH1-OE1 3.77Å; R329-E331 PolarHBondContact O-N 3.32Å; R329-K332 PolarHBondContact O-N 3.16Å; R329-K332 VanDerWaalsContact O-N 3.15Å; R329-F333 VanDerWaalsContact O-CB 3.29Å; R329-F333 WeakPolarHBondContact O-CB 3.39Å; R329-F333 PolarHBondContact O-N 3.14Å
330P83.7Confident85.2Confident66 Ų6669.4 Ų69.443%0.42938%0.378SS..THydrogen-bonded Turntrans-57.5-38.1-175.4-17.925.7000114.4F302 Q305 K332F302-P330 HydrophobicContact CD1-CB 3.94Å; F302-P330 HydrophobicContact CD1-CG 4.09Å; F302-P330 HydrophobicContact CE1-CB 3.99Å; F302-P330 HydrophobicContact CE1-CG 3.61Å; F302-P330 HydrophobicContact CE2-CG 4.32Å; F302-P330 HydrophobicContact CG-CB 4.26Å; F302-P330 HydrophobicContact CZ-CB 4.36Å; F302-P330 HydrophobicContact CZ-CG 3.75Å; Q305-P330 PolarHBondContact NE2-O 2.57Å; P330-K332 VanDerWaalsContact C-N 3.27Å; P330-K332 PolarHBondContact O-N 3.17Å
331E88.5Confident85.4Confident105 Ų10563.7 Ų63.749%0.49137%0.366SS..THydrogen-bonded Turntrans-79.1-6.3-176.380.8-63.3162.300113.9R329R329-E331 VanDerWaalsContact C-N 3.31Å; R329-E331 VanDerWaalsContact CB-OE1 3.31Å; R329-E331 WeakPolarHBondContact CB-OE1 3.35Å; R329-E331 WeakPolarHBondContact CB-OE2 3.44Å; R329-E331 WeakPolarHBondContact CD-OE1 3.39Å; R329-E331 IonicContact NH1-OE1 3.77Å; R329-E331 PolarHBondContact O-N 3.32Å
332K89.2Confident85.7Confident96 Ų9664.5 Ų64.542%0.41736%0.363SS..THydrogen-bonded Turntrans-125.2-16.5177.2-73.9-175.6164.8-168.80114.6D326 R329 P330 R334D326-K332 HydrophobicContact CB-CD 3.8Å; D326-K332 VanDerWaalsContact OD2-CD 3.26Å; D326-K332 WeakPolarHBondContact OD2-CD 3.41Å; D326-K332 WeakPolarHBondContact OD2-CE 3.06Å; D326-K332 IonicContact OD2-NZ 3.72Å; D326-K332 PolarHBondContact OD2-NZ 3.33Å; R329-K332 PolarHBondContact O-N 3.16Å; R329-K332 VanDerWaalsContact O-N 3.15Å; P330-K332 VanDerWaalsContact C-N 3.27Å; P330-K332 PolarHBondContact O-N 3.17Å; K332-R334 PolarHBondContact O-N 3.14Å
333F91.4Very high86Confident3 Ų360.5 Ų60.51%0.01333%0.334CS..  trans-53.1123.2-173.8169.8-93.4000113.2F302 C304 Q305 V312 P314 M317 Y319 N327 R329F302-F333 HydrophobicContact CB-CB 4.05Å; F302-F333 HydrophobicContact CB-CD1 3.45Å; F302-F333 VanDerWaalsContact CB-CD1 3.45Å; F302-F333 HydrophobicContact CB-CD2 4.38Å; F302-F333 HydrophobicContact CB-CE1 3.93Å; F302-F333 HydrophobicContact CB-CG 3.71Å; F302-F333 HydrophobicContact CD2-CB 3.7Å; F302-F333 HydrophobicContact CD2-CD1 4.32Å; F302-F333 AromaticContact CD2-CD2 3.8Å; F302-F333 HydrophobicContact CD2-CD2 3.8Å; F302-F333 AromaticContact CD2-CG 3.69Å; F302-F333 HydrophobicContact CD2-CG 3.69Å; F302-F333 HydrophobicContact CG-CB 4.32Å; F302-F333 HydrophobicContact CG-CD1 4.43Å; F302-F333 HydrophobicContact CG-CG 4.22Å; C304-F333 CarbonylContact C-O 3.42Å; C304-F333 WeakPolarHBondContact CA-O 3.38Å; Q305-F333 WeakPolarHBondContact CG-O 3.18Å; Q305-F333 PolarHBondContact N-O 3.49Å; V312-F333 HydrophobicContact CG2-CE1 3.39Å; V312-F333 HydrophobicContact CG2-CZ 3.49Å; V312-F333 VanDerWaalsContact CG2-CZ 3.49Å; P314-F333 HydrophobicContact CB-CD2 4.34Å; P314-F333 HydrophobicContact CB-CE2 3.85Å; P314-F333 HydrophobicContact CB-CZ 4.49Å; P314-F333 HydrophobicContact CG-CE2 4.31Å; M317-F333 HydrophobicContact CG-CE2 4.21Å; M317-F333 HydrophobicContact CG-CZ 3.69Å; Y319-F333 WeakPolarHBondContact OH-CE2 3.37Å; N327-F333 WeakPolarHBondContact O-CD2 3.17Å; R329-F333 VanDerWaalsContact O-CB 3.29Å; R329-F333 WeakPolarHBondContact O-CB 3.39Å; R329-F333 PolarHBondContact O-N 3.14Å
334R90.4Very high86.1Confident104 Ų10461.5 Ų61.539%0.39234%0.336SS..  trans-121.6139.5170.7-69.2174.9176.5-133.6-4.1110.5Q305 Y319 N327 K332 C338 L339Q305-R334 HydrophobicContact CB-CG 4.37Å; Q305-R334 PolarHBondContact O-NE 3.43Å; Q305-R334 VanDerWaalsContact O-NE 3.12Å; Q305-R334 PolarHBondContact O-NH2 2.8Å; Y319-R334 WeakPolarHBondContact CE1-O 3.22Å; Y319-R334 PolarHBondContact OH-O 3.35Å; N327-R334 PolarHBondContact ND2-O 2.84Å; N327-R334 WeakPolarHBondContact OD1-CB 3.42Å; N327-R334 PolarHBondContact OD1-N 3.21Å; N327-R334 PolarHBondContact OD1-O 2.93Å; K332-R334 PolarHBondContact O-N 3.14Å; R334-C338 HydrophobicContact CB-CB 4.3Å; R334-L339 HydrophobicContact CB-CD2 3.64Å; R334-L339 HydrophobicContact CB-CG 3.75Å; R334-L339 HydrophobicContact CG-CD2 4.42Å
335C88.4Confident86.4Confident5 Ų558.5 Ų58.53%0.03432%0.317CS..  trans-75.6163.4175.281.10000111C304 C308 M317 Q337 C338 L339C304-C335 HydrophobicContact CB-CB 4.39Å; C304-C335 PolarHBondContact SG-N 2.68Å; C304-C335 VanDerWaalsContact SG-SG 3.69Å; C308-C335 PolarHBondContact SG-SG 3.29Å; M317-C335 HydrophobicContact CG-CB 4.43Å; M317-C335 HydrophobicContact SD-CB 3.86Å; C335-Q337 VanDerWaalsContact C-N 3.27Å; C335-Q337 PolarHBondContact O-N 3.43Å; C335-Q337 VanDerWaalsContact O-N 3.14Å; C335-C338 PolarHBondContact O-N 3.18Å; C335-L339 PolarHBondContact O-N 2.9Å
336P86.9Confident86.7Confident24 Ų2455.3 Ų55.316%0.15629%0.289CS..Hα-helixtrans-54.5-38.5-174.3-25.732.2000114.2M317 R318 Y319 L339 I340M317-P336 HydrophobicContact CB-CG 4.22Å; R318-P336 WeakPolarHBondContact O-CG 3.33Å; Y319-P336 HydrophobicContact CD1-CB 3.96Å; Y319-P336 HydrophobicContact CD1-CG 3.63Å; Y319-P336 HydrophobicContact CE1-CB 4.26Å; Y319-P336 HydrophobicContact CE1-CG 3.69Å; Y319-P336 HydrophobicContact CG-CG 4.07Å; P336-L339 PolarHBondContact O-N 3.37Å; P336-I340 WeakPolarHBondContact O-CB 3.21Å; P336-I340 VanDerWaalsContact O-CG1 3.28Å; P336-I340 WeakPolarHBondContact O-CG1 3.42Å; P336-I340 PolarHBondContact O-N 3.47Å; P336-I340 VanDerWaalsContact O-N 3.1Å
337Q85.7Confident86.8Confident38 Ų3854.6 Ų54.618%0.17828%0.284CS..Hα-helixtrans-66.7-36.9177.7-67.4178.6-19.800112.3C335 G341 F343C335-Q337 VanDerWaalsContact C-N 3.27Å; C335-Q337 PolarHBondContact O-N 3.43Å; C335-Q337 VanDerWaalsContact O-N 3.14Å; Q337-G341 WeakPolarHBondContact O-CA 3.32Å; Q337-G341 PolarHBondContact O-N 3.03Å; Q337-F343 HydrophobicContact CB-CD1 4.38Å
338C89.1Confident86.9Confident12 Ų1256.7 Ų56.78%0.08130%0.299CS..Hα-helixtrans-83.1-13.7179-74.80000114.7C304 C308 R334 C335C304-C338 VanDerWaalsContact SG-CB 3.59Å; C304-C338 VanDerWaalsContact SG-SG 3.66Å; C308-C338 VanDerWaalsContact CB-SG 3.51Å; C308-C338 PolarHBondContact N-SG 2.82Å; C308-C338 PolarHBondContact SG-SG 2.97Å; R334-C338 HydrophobicContact CB-CB 4.3Å; C335-C338 PolarHBondContact O-N 3.18Å
339L87Confident87.1Confident61 Ų6154.4 Ų54.432%0.31929%0.289SS..Hα-helixtrans-84.5-38.7168.3-74.1-179.4000112.1Y319 P323 P324 R334 C335 P336Y319-L339 HydrophobicContact CD1-CD1 3.82Å; Y319-L339 HydrophobicContact CE1-CD1 3.56Å; P323-L339 HydrophobicContact CB-CD1 3.52Å; P324-L339 HydrophobicContact CG-CD2 4.48Å; R334-L339 HydrophobicContact CB-CD2 3.64Å; R334-L339 HydrophobicContact CB-CG 3.75Å; R334-L339 HydrophobicContact CG-CD2 4.42Å; C335-L339 PolarHBondContact O-N 2.9Å; P336-L339 PolarHBondContact O-N 3.37Å
340I84.9Confident87.3Confident75 Ų7552.1 Ų52.139%0.38528%0.282SS..Hα-helixtrans-85.5-30.8-176.7-59.3168.8000111.6K320 P336 E342K320-I340 HydrophobicContact CD-CD1 4.48Å; P336-I340 WeakPolarHBondContact O-CB 3.21Å; P336-I340 VanDerWaalsContact O-CG1 3.28Å; P336-I340 WeakPolarHBondContact O-CG1 3.42Å; P336-I340 PolarHBondContact O-N 3.47Å; P336-I340 VanDerWaalsContact O-N 3.1Å; I340-E342 HydrophobicContact CB-CB 4.38Å; I340-E342 HydrophobicContact CG2-CB 3.76Å; I340-E342 HydrophobicContact CG2-CG 3.64Å; I340-E342 PolarHBondContact O-N 2.69Å
341G82.8Confident87.5Confident47 Ų4752.4 Ų52.449%0.48528%0.284SS..  trans80.6-6.3-168.700000113.8Q337 F343Q337-G341 WeakPolarHBondContact O-CA 3.32Å; Q337-G341 PolarHBondContact O-N 3.03Å; G341-F343 WeakPolarHBondContact O-CD2 3.47Å; G341-F343 WeakPolarHBondContact O-CE2 3.49Å; G341-F343 PolarHBondContact O-N 3.2Å
342E82.8Confident87.3Confident115 Ų11549.9 Ų49.954%0.53728%0.278SS..  trans-76.5107171.1-79.1176.6178.400110.8K320 I340K320-E342 IonicContact NZ-OE2 3.97Å; K320-E342 PolarHBondContact NZ-OE2 2.92Å; K320-E342 VanDerWaalsContact NZ-OE2 3.14Å; I340-E342 HydrophobicContact CB-CB 4.38Å; I340-E342 HydrophobicContact CG2-CB 3.76Å; I340-E342 HydrophobicContact CG2-CG 3.64Å; I340-E342 PolarHBondContact O-N 2.69Å
343F85.9Confident86.8Confident36 Ų3649.8 Ų49.816%0.15828%0.279CS..  trans-93.7160.1172.2-59-78000112.1P307 Q337 G341 L363 H374P307-F343 HydrophobicContact CG-CZ 3.98Å; Q337-F343 HydrophobicContact CB-CD1 4.38Å; G341-F343 WeakPolarHBondContact O-CD2 3.47Å; G341-F343 WeakPolarHBondContact O-CE2 3.49Å; G341-F343 PolarHBondContact O-N 3.2Å; F343-L363 WeakPolarHBondContact O-CD1 3.48Å; F343-H374 HydrophobicContact CB-CB 4.02Å; F343-H374 AromaticContact CD1-CE1 3.88Å; F343-H374 AromaticContact CD1-ND1 3.88Å; F343-H374 AromaticContact CD2-CD2 3.97Å; F343-H374 AromaticContact CD2-CE1 3.39Å; F343-H374 WeakPolarHBondContact CD2-CE1 3.2Å; F343-H374 AromaticContact CD2-ND1 3.97Å; F343-H374 AromaticContact CD2-NE2 3.38Å; F343-H374 WeakPolarHBondContact CD2-NE2 3.22Å; F343-H374 AromaticContact CE2-CE1 3.74Å; F343-H374 AromaticContact CE2-NE2 3.92Å; F343-H374 AromaticContact CG-CE1 3.48Å; F343-H374 VanDerWaalsContact CG-CE1 3.48Å; F343-H374 WeakPolarHBondContact CG-CE1 3.19Å; F343-H374 AromaticContact CG-CG 3.94Å; F343-H374 AromaticContact CG-ND1 3.58Å; F343-H374 AromaticContact CG-NE2 3.79Å
344L87.4Confident85.4Confident67 Ų6756.8 Ų56.835%0.35132%0.322SS..  trans-117.9150.5174.4-58.5177.2000109.5S346 P351L344-S346 PolarHBondContact O-N 3.06Å; L344-P351 HydrophobicContact CD2-CB 3.87Å
345C90.9Very high83.8Confident3 Ų355.1 Ų55.12%0.0234%0.337CS..BIsolated β-bridgetrans-59.4124.6172176.90000110.5I347 C348 G349 K350 L363 H374 H376C345-I347 PolarHBondContact O-N 3.19Å; C345-C348 WeakPolarHBondContact CB-SG 3.49Å; C345-G349 WeakPolarHBondContact O-CA 3.29Å; C345-G349 PolarHBondContact O-N 3.27Å; C345-K350 PolarHBondContact N-O 2.68Å; C345-L363 HydrophobicContact CB-CD2 3.72Å; C345-H374 CarbonylContact C-O 3.53Å; C345-H374 WeakPolarHBondContact CA-O 3.31Å; C345-H376 VanDerWaalsContact CB-ND1 3.25Å; C345-H376 WeakPolarHBondContact CB-ND1 3.45Å
346S88.5Confident82.2Confident27 Ų2757.1 Ų57.119%0.18935%0.352CS..THydrogen-bonded Turntrans-76.511.3-176-50.70000113.5L344 H374 P443L344-S346 PolarHBondContact O-N 3.06Å; S346-H374 PolarHBondContact N-O 3.01Å; S346-H374 PolarHBondContact OG-O 3.46Å; S346-P443 WeakPolarHBondContact O-CD 3.41Å
347I88.4Confident80.5Confident45 Ų4565.8 Ų65.823%0.23139%0.387CS..THydrogen-bonded Turntrans-121.2-51.2177.2-69.2168.4000110.7C345 F375 C379 L380 W383 P443C345-I347 PolarHBondContact O-N 3.19Å; I347-F375 HydrophobicContact CD1-CD1 3.54Å; I347-F375 HydrophobicContact CD1-CE1 3.84Å; I347-F375 HydrophobicContact CG1-CD1 3.8Å; I347-F375 HydrophobicContact CG1-CE1 3.9Å; I347-C379 HydrophobicContact CB-CB 4.19Å; I347-C379 HydrophobicContact CD1-CB 4.47Å; I347-C379 VanDerWaalsContact CD1-O 3.25Å; I347-C379 WeakPolarHBondContact CD1-O 3.44Å; I347-C379 HydrophobicContact CG2-CB 4.15Å; I347-L380 HydrophobicContact CD1-CD2 4.07Å; I347-W383 HydrophobicContact CD1-CD2 4.19Å; I347-W383 HydrophobicContact CD1-CG 4.27Å; I347-W383 HydrophobicContact CD1-CZ2 4.41Å; I347-W383 HydrophobicContact CG1-CZ2 4.16Å; I347-W383 HydrophobicContact CG2-CZ2 3.83Å; I347-P443 HydrophobicContact CD1-CG 4.13Å; I347-P443 HydrophobicContact CG1-CG 3.69Å
348C88.4Confident79.2Confident53 Ų5370.6 Ų70.636%0.35841%0.414SS..THydrogen-bonded Turntrans-103.9-7.5-176.575.80000114.9C345 K350 H376C345-C348 WeakPolarHBondContact CB-SG 3.49Å; C348-K350 PolarHBondContact O-N 2.79Å; C348-H376 PolarHBondContact SG-ND1 3.48Å
349G85.3Confident77.9Confident36 Ų3671 Ų7137%0.37142%0.42SS..  trans72.5-1.4179.800000116.1C345C345-G349 WeakPolarHBondContact O-CA 3.29Å; C345-G349 PolarHBondContact O-N 3.27Å
350K88Confident76.6Confident76 Ų7669.5 Ų69.533%0.3342%0.417SS..  trans-80.8152.3178.5-62.3-174.2-177.4-174.50112.7C345 C348 E353C345-K350 PolarHBondContact N-O 2.68Å; C348-K350 PolarHBondContact O-N 2.79Å; K350-E353 IonicContact NZ-OE1 3.15Å
351P87.5Confident76Confident73 Ų7366.3 Ų66.347%0.47440%0.402SS..  trans-73.7-177.1169.534.3-37.5000112L344 H376L344-P351 HydrophobicContact CD2-CB 3.87Å; P351-H376 PolarHBondContact O-CE1 2.96Å; P351-H376 VanDerWaalsContact O-CE1 3.24Å; P351-H376 PolarHBondContact O-NE2 3.3Å
352S84.7Confident76Confident51 Ų5168.7 Ų68.736%0.35740%0.4SS..  trans-69.7135.8168-160.20000110.6G361 Q362 L363S352-G361 CarbonylContact C-O 3.3Å; S352-G361 WeakPolarHBondContact CA-O 3.34Å; S352-G361 PolarHBondContact OG-O 2.61Å; S352-Q362 WeakPolarHBondContact OG-CA 3.16Å; S352-L363 PolarHBondContact OG-N 3.41Å
353E77.8Confident76.2Confident95 Ų9564.5 Ų64.544%0.44438%0.381SS..  trans-94.4104.2-179.8-63.1-176.4179.500110.3K350 G355 G361K350-E353 IonicContact NZ-OE1 3.15Å; E353-G355 PolarHBondContact O-N 3.38Å; E353-G361 PolarHBondContact N-O 3.26Å
354T61.8Low76.4Confident149 Ų14964.3 Ų64.391%0.91438%0.38SS*.THydrogen-bonded Turntrans-75.382.9179.352.30000111.1
355G56.9Low76.6Confident69 Ų6962.6 Ų62.671%0.71138%0.375SS*.THydrogen-bonded Turntrans167.3-15.5174.800000117E353 K357E353-G355 PolarHBondContact O-N 3.38Å; G355-K357 PolarHBondContact O-N 3.42Å
356S55.7Low76.6Confident48 Ų4862.9 Ų62.934%0.33638%0.377SS..  trans-69.2116.7178.267.10000110.9D358 G359 G361S356-D358 PolarHBondContact O-N 2.84Å; S356-D358 VanDerWaalsContact O-N 3.16Å; S356-G359 PolarHBondContact O-N 3.47Å; S356-G361 PolarHBondContact OG-N 2.62Å; S356-G361 VanDerWaalsContact OG-N 3.09Å
357K51Low76.6Confident206 Ų20666.8 Ų66.890%0.89639%0.393SS*.THydrogen-bonded Turntrans-58.7-27.6-179.9-71.6-178.3175.8178.30113.3G355G355-K357 PolarHBondContact O-N 3.42Å
358D58.4Low76.4Confident138 Ų13867.1 Ų67.174%0.73840%0.397SS*.THydrogen-bonded Turntrans-97.38.6-171.5-41-67.1000113.7S356 A360S356-D358 PolarHBondContact O-N 2.84Å; S356-D358 VanDerWaalsContact O-N 3.16Å; D358-A360 PolarHBondContact O-N 2.83Å
359G61Low75.9Confident21 Ų2171.7 Ų71.722%0.21642%0.416CS..SBendtrans69.9-3.9178.900000116S356 G361 Q362 Y364S356-G359 PolarHBondContact O-N 3.47Å; G359-G361 VanDerWaalsContact C-N 3.26Å; G359-G361 PolarHBondContact O-N 2.89Å; G359-Q362 WeakPolarHBondContact O-CB 3.47Å; G359-Q362 PolarHBondContact O-N 2.75Å; G359-Y364 PolarHBondContact O-OH 3.14Å
360A60.7Low75.3Confident30 Ų3077 Ų7725%0.24844%0.436CS..THydrogen-bonded Turntrans-53.4-39.3-179.900000113.6D358 Q362D358-A360 PolarHBondContact O-N 2.83Å; A360-Q362 PolarHBondContact O-N 2.89Å
361G71.4Confident75Confident7 Ų774 Ų747%0.07242%0.424CS..THydrogen-bonded Turntrans-74.3-2.3177.600000115.3S352 E353 S356 G359 H376S352-G361 CarbonylContact C-O 3.3Å; S352-G361 WeakPolarHBondContact CA-O 3.34Å; S352-G361 PolarHBondContact OG-O 2.61Å; E353-G361 PolarHBondContact N-O 3.26Å; S356-G361 PolarHBondContact OG-N 2.62Å; S356-G361 VanDerWaalsContact OG-N 3.09Å; G359-G361 VanDerWaalsContact C-N 3.26Å; G359-G361 PolarHBondContact O-N 2.89Å; G361-H376 PolarHBondContact O-CD2 3.08Å; G361-H376 VanDerWaalsContact O-CD2 3.29Å; G361-H376 PolarHBondContact O-NE2 3.14Å
362Q83.1Confident74.8Confident98 Ų9871.4 Ų71.446%0.45841%0.408SS..  trans-78.8141.7-178.4-170.1171.310.100112.4S352 G359 A360 Y364 H376S352-Q362 WeakPolarHBondContact OG-CA 3.16Å; G359-Q362 WeakPolarHBondContact O-CB 3.47Å; G359-Q362 PolarHBondContact O-N 2.75Å; A360-Q362 PolarHBondContact O-N 2.89Å; Q362-Y364 HydrophobicContact CB-CE2 3.92Å; Q362-Y364 HydrophobicContact CG-CE1 4.22Å; Q362-Y364 HydrophobicContact CG-CE2 4.32Å; Q362-Y364 WeakPolarHBondContact O-CD2 3.44Å; Q362-Y364 WeakPolarHBondContact O-CE2 3.36Å; Q362-Y364 PolarHBondContact OE1-OH 3.06Å; Q362-H376 WeakPolarHBondContact O-CA 3.26Å
363L87.9Confident75Confident26 Ų2671.3 Ų71.314%0.13640%0.4CS..EExtended strand (participates in β ladder)trans-86.8133.3169-69.9179.1000111.7F343 C345 S352 H374 F375F343-L363 WeakPolarHBondContact O-CD1 3.48Å; C345-L363 HydrophobicContact CB-CD2 3.72Å; S352-L363 PolarHBondContact OG-N 3.41Å; L363-H374 HydrophobicContact CB-CB 4.46Å; L363-F375 WeakPolarHBondContact CA-O 3.48Å
364Y89.9Confident75.6Confident32 Ų3268.3 Ų68.313%0.12539%0.386CS..EExtended strand (participates in β ladder)trans-118.7134.1176.1-56.8-84.5000110.2G359 Q362 H374 F375 R377 F401G359-Y364 PolarHBondContact O-OH 3.14Å; Q362-Y364 HydrophobicContact CB-CE2 3.92Å; Q362-Y364 HydrophobicContact CG-CE1 4.22Å; Q362-Y364 HydrophobicContact CG-CE2 4.32Å; Q362-Y364 WeakPolarHBondContact O-CD2 3.44Å; Q362-Y364 WeakPolarHBondContact O-CE2 3.36Å; Q362-Y364 PolarHBondContact OE1-OH 3.06Å; Y364-H374 CarbonylContact O-C 3.51Å; Y364-H374 WeakPolarHBondContact O-CA 3.42Å; Y364-F375 PolarHBondContact N-O 3.37Å; Y364-F375 PolarHBondContact O-N 2.83Å; Y364-R377 HydrophobicContact CD2-CB 4.5Å; Y364-R377 HydrophobicContact CE2-CB 4.13Å; Y364-F401 AromaticContact CD1-CD1 3.74Å; Y364-F401 HydrophobicContact CD1-CD1 3.74Å; Y364-F401 VanDerWaalsContact CD1-O 3.24Å; Y364-F401 WeakPolarHBondContact CD1-O 3.28Å; Y364-F401 AromaticContact CD2-CD1 3.64Å; Y364-F401 HydrophobicContact CD2-CD1 3.64Å; Y364-F401 AromaticContact CD2-CE1 3.78Å; Y364-F401 HydrophobicContact CD2-CE1 3.78Å; Y364-F401 HydrophobicContact CE1-CB 4.14Å; Y364-F401 AromaticContact CE1-CD1 3.82Å; Y364-F401 HydrophobicContact CE1-CD1 3.82Å; Y364-F401 HydrophobicContact CE1-CG 4.49Å; Y364-F401 WeakPolarHBondContact CE1-O 3.27Å; Y364-F401 AromaticContact CE2-CD1 3.72Å; Y364-F401 HydrophobicContact CE2-CD1 3.72Å; Y364-F401 HydrophobicContact CE2-CE1 4.14Å; Y364-F401 AromaticContact CG-CD1 3.65Å; Y364-F401 HydrophobicContact CG-CD1 3.65Å; Y364-F401 AromaticContact CG-CE1 3.98Å; Y364-F401 HydrophobicContact CG-CE1 3.98Å; Y364-F401 AromaticContact CZ-CD1 3.81Å
365A90.8Very high77Confident31 Ų3161.2 Ų61.226%0.25634%0.342SS..EExtended strand (participates in β ladder)trans-84.1141.8179.300000111.9Q367A365-Q367 PolarHBondContact O-NE2 3.09Å
366C91.5Very high78.7Confident9 Ų958.5 Ų58.56%0.06131%0.311CS..BIsolated β-bridgetrans-62.8130.5166.1-1720000110.7C371 R373 F375 V403 C406C366-C371 HydrophobicContact CB-CB 3.89Å; C366-C371 WeakPolarHBondContact CB-SG 3.37Å; C366-R373 PolarHBondContact N-O 3.09Å; C366-F375 HydrophobicContact CB-CE2 4.47Å; C366-V403 CarbonylContact C-O 3.59Å; C366-V403 VanDerWaalsContact CA-O 3.32Å; C366-V403 WeakPolarHBondContact CA-O 3.38Å; C366-C406 HydrophobicContact CB-CB 4Å; C366-C406 PolarHBondContact SG-N 3.27Å
367Q88.7Confident80.2Confident110 Ų11062.3 Ų62.351%0.51432%0.318SS..  trans-85.4-3.1-179.3-56.1-56.2-6800114.1A365 I369 V403 L404A365-Q367 PolarHBondContact O-NE2 3.09Å; Q367-I369 PolarHBondContact O-N 3.25Å; Q367-V403 WeakPolarHBondContact CG-O 3.1Å; Q367-V403 PolarHBondContact N-O 3.39Å; Q367-L404 HydrophobicContact CG-CD2 4.45Å
368V84.5Confident81.9Confident52 Ų5257.2 Ų57.232%0.31530%0.3SS..SBendtrans-65.4129.2170.6177.90000109.3N370 C371 R405V368-N370 PolarHBondContact O-N 2.81Å; V368-C371 HydrophobicContact CB-CB 4.07Å; V368-C371 WeakPolarHBondContact O-CB 3.35Å; V368-C371 PolarHBondContact O-N 3.49Å; V368-R405 HydrophobicContact CG2-CB 4.24Å; V368-R405 HydrophobicContact CG2-CG 4.03Å
369I76.8Confident83.4Confident148 Ų14852.1 Ų52.176%0.75928%0.275SS*.THydrogen-bonded Turntrans-48.8132.4-179.9-62.9165.3000110Q367 C371Q367-I369 PolarHBondContact O-N 3.25Å; I369-C371 PolarHBondContact O-N 3.05Å
370N72.4Confident84.6Confident148 Ų14851.4 Ų51.479%0.79127%0.266SS*.THydrogen-bonded Turntrans59.36.3-178.7-56.5-18.6000116.6V368V368-N370 PolarHBondContact O-N 2.81Å
371C83.6Confident85.4Confident13 Ų1353.9 Ų53.99%0.08828%0.282CS..  trans-63.6-49.1178.7174.40000113.2C366 V368 I369 R373 H409C366-C371 HydrophobicContact CB-CB 3.89Å; C366-C371 WeakPolarHBondContact CB-SG 3.37Å; V368-C371 HydrophobicContact CB-CB 4.07Å; V368-C371 WeakPolarHBondContact O-CB 3.35Å; V368-C371 PolarHBondContact O-N 3.49Å; I369-C371 PolarHBondContact O-N 3.05Å; C371-R373 PolarHBondContact O-N 3.34Å; C371-H409 VanDerWaalsContact CB-NE2 3.33Å; C371-H409 WeakPolarHBondContact CB-NE2 3.31Å; C371-H409 PolarHBondContact SG-NE2 3.43Å
372S82.4Confident85.5Confident18 Ų1855.3 Ų55.313%0.12630%0.296CS..  trans61.9-12-177.286.20000118.9P307 C308 H374P307-S372 WeakPolarHBondContact O-CB 3.29Å; C308-S372 VanDerWaalsContact CA-CB 3.42Å; C308-S372 WeakPolarHBondContact CA-OG 3.37Å; S372-H374 PolarHBondContact O-CE1 3.2Å; S372-H374 PolarHBondContact O-N 3.04Å; S372-H374 PolarHBondContact O-ND1 3.23Å
373R88.6Confident85.6Confident49 Ų4952.8 Ų52.819%0.18528%0.283CS..  trans-67.6126.3-173.8-60.1-171.7-163.7-143.24.7109.6C366 C371 F375 E438C366-R373 PolarHBondContact N-O 3.09Å; C371-R373 PolarHBondContact O-N 3.34Å; R373-F375 HydrophobicContact CB-CE1 4.43Å; R373-F375 HydrophobicContact CB-CE2 3.46Å; R373-F375 VanDerWaalsContact CB-CE2 3.46Å; R373-F375 HydrophobicContact CB-CZ 3.41Å; R373-F375 VanDerWaalsContact CB-CZ 3.41Å; R373-F375 HydrophobicContact CG-CZ 4.45Å; R373-F375 VanDerWaalsContact O-CE2 3.25Å; R373-F375 WeakPolarHBondContact O-CE2 3.39Å; R373-E438 IonicContact CZ-OE2 2.81Å; R373-E438 IonicContact NH1-OE2 3.52Å; R373-E438 IonicContact NH2-OE1 3.75Å; R373-E438 IonicContact NH2-OE2 2.74Å; R373-E438 PolarHBondContact NH2-OE2 2.94Å
374H90.6Very high85.4Confident33 Ų3351.7 Ų51.715%0.15328%0.277CS..EExtended strand (participates in β ladder)trans-101.9148.7176.5-7366.4000110F343 C345 S346 L363 Y364 S372F343-H374 HydrophobicContact CB-CB 4.02Å; F343-H374 AromaticContact CD1-CE1 3.88Å; F343-H374 AromaticContact CD1-ND1 3.88Å; F343-H374 AromaticContact CD2-CD2 3.97Å; F343-H374 AromaticContact CD2-CE1 3.39Å; F343-H374 WeakPolarHBondContact CD2-CE1 3.2Å; F343-H374 AromaticContact CD2-ND1 3.97Å; F343-H374 AromaticContact CD2-NE2 3.38Å; F343-H374 WeakPolarHBondContact CD2-NE2 3.22Å; F343-H374 AromaticContact CE2-CE1 3.74Å; F343-H374 AromaticContact CE2-NE2 3.92Å; F343-H374 AromaticContact CG-CE1 3.48Å; F343-H374 VanDerWaalsContact CG-CE1 3.48Å; F343-H374 WeakPolarHBondContact CG-CE1 3.19Å; F343-H374 AromaticContact CG-CG 3.94Å; F343-H374 AromaticContact CG-ND1 3.58Å; F343-H374 AromaticContact CG-NE2 3.79Å; C345-H374 CarbonylContact C-O 3.53Å; C345-H374 WeakPolarHBondContact CA-O 3.31Å; S346-H374 PolarHBondContact N-O 3.01Å; S346-H374 PolarHBondContact OG-O 3.46Å; L363-H374 HydrophobicContact CB-CB 4.46Å; Y364-H374 CarbonylContact O-C 3.51Å; Y364-H374 WeakPolarHBondContact O-CA 3.42Å; S372-H374 PolarHBondContact O-CE1 3.2Å; S372-H374 PolarHBondContact O-N 3.04Å; S372-H374 PolarHBondContact O-ND1 3.23Å
375F91.9Very high84.9Confident0 Ų050.2 Ų50.20%027%0.271CS..EExtended strand (participates in β ladder)trans-149.5147.2-176.2-51-91.9000112.4I347 L363 Y364 C366 R373 L380 C406 P443I347-F375 HydrophobicContact CD1-CD1 3.54Å; I347-F375 HydrophobicContact CD1-CE1 3.84Å; I347-F375 HydrophobicContact CG1-CD1 3.8Å; I347-F375 HydrophobicContact CG1-CE1 3.9Å; L363-F375 WeakPolarHBondContact CA-O 3.48Å; Y364-F375 PolarHBondContact N-O 3.37Å; Y364-F375 PolarHBondContact O-N 2.83Å; C366-F375 HydrophobicContact CB-CE2 4.47Å; R373-F375 HydrophobicContact CB-CE1 4.43Å; R373-F375 HydrophobicContact CB-CE2 3.46Å; R373-F375 VanDerWaalsContact CB-CE2 3.46Å; R373-F375 HydrophobicContact CB-CZ 3.41Å; R373-F375 VanDerWaalsContact CB-CZ 3.41Å; R373-F375 HydrophobicContact CG-CZ 4.45Å; R373-F375 VanDerWaalsContact O-CE2 3.25Å; R373-F375 WeakPolarHBondContact O-CE2 3.39Å; F375-L380 HydrophobicContact CB-CD1 3.76Å; F375-L380 HydrophobicContact CB-CD2 4.01Å; F375-L380 HydrophobicContact CB-CG 3.67Å; F375-L380 HydrophobicContact CD1-CD2 3.78Å; F375-L380 HydrophobicContact CD1-CG 4.33Å; F375-L380 HydrophobicContact CD2-CD1 4.45Å; F375-L380 HydrophobicContact CD2-CD2 4.17Å; F375-L380 HydrophobicContact CE1-CD2 4.24Å; F375-L380 HydrophobicContact CG-CD1 4.19Å; F375-L380 HydrophobicContact CG-CD2 3.73Å; F375-L380 HydrophobicContact CG-CG 3.99Å; F375-C406 HydrophobicContact CD2-CB 4.23Å; F375-C406 HydrophobicContact CE2-CB 3.28Å; F375-C406 HydrophobicContact CZ-CB 3.48Å; F375-C406 VanDerWaalsContact CZ-CB 3.48Å; F375-P443 HydrophobicContact CE1-CB 4.1Å; F375-P443 HydrophobicContact CE1-CG 4.1Å; F375-P443 HydrophobicContact CZ-CB 4.28Å
376H91.1Very high84.8Confident11 Ų1150.4 Ų50.45%0.05127%0.268CS..EExtended strand (participates in β ladder)trans-71.3148160.5-57.2100.3000110.3C345 C348 P351 G361 Q362 D378 C379 L380C345-H376 VanDerWaalsContact CB-ND1 3.25Å; C345-H376 WeakPolarHBondContact CB-ND1 3.45Å; C348-H376 PolarHBondContact SG-ND1 3.48Å; P351-H376 PolarHBondContact O-CE1 2.96Å; P351-H376 VanDerWaalsContact O-CE1 3.24Å; P351-H376 PolarHBondContact O-NE2 3.3Å; G361-H376 PolarHBondContact O-CD2 3.08Å; G361-H376 VanDerWaalsContact O-CD2 3.29Å; G361-H376 PolarHBondContact O-NE2 3.14Å; Q362-H376 WeakPolarHBondContact O-CA 3.26Å; H376-D378 VanDerWaalsContact C-N 3.27Å; H376-D378 PolarHBondContact O-N 3.41Å; H376-C379 HydrophobicContact CB-CB 4.05Å; H376-C379 PolarHBondContact O-N 3.32Å; H376-L380 PolarHBondContact O-N 3Å
377R88.9Confident84.5Confident129 Ų12954.4 Ų54.449%0.48729%0.288SS..Hα-helixtrans-51.3-47.5174.8177.7177.2177.6-169.5-0.8111.7Y364 L380 F401Y364-R377 HydrophobicContact CD2-CB 4.5Å; Y364-R377 HydrophobicContact CE2-CB 4.13Å; R377-L380 PolarHBondContact O-N 3.22Å; R377-F401 HydrophobicContact CB-CE1 4.09Å; R377-F401 HydrophobicContact CB-CZ 4.29Å; R377-F401 HydrophobicContact CG-CE1 4.14Å; R377-F401 HydrophobicContact CG-CE2 4.2Å; R377-F401 HydrophobicContact CG-CZ 3.87Å
378D86.3Confident84.4Confident99 Ų9951.8 Ų51.853%0.52928%0.28SS..Hα-helixtrans-76.1-28.9-175.2-54.6-29.1000112.7H376 L380 S381H376-D378 VanDerWaalsContact C-N 3.27Å; H376-D378 PolarHBondContact O-N 3.41Å; D378-L380 PolarHBondContact O-N 3.39Å; D378-S381 WeakPolarHBondContact O-CB 3.44Å; D378-S381 PolarHBondContact O-N 3.19Å
379C88.4Confident84.4Confident30 Ų3055.9 Ų55.920%0.20329%0.289CS..Hα-helixtrans-67.2-25.7174.8-72.90000112.8I347 H376 S381 W383I347-C379 HydrophobicContact CB-CB 4.19Å; I347-C379 HydrophobicContact CD1-CB 4.47Å; I347-C379 VanDerWaalsContact CD1-O 3.25Å; I347-C379 WeakPolarHBondContact CD1-O 3.44Å; I347-C379 HydrophobicContact CG2-CB 4.15Å; H376-C379 HydrophobicContact CB-CB 4.05Å; H376-C379 PolarHBondContact O-N 3.32Å; C379-S381 VanDerWaalsContact C-N 3.35Å; C379-W383 PolarHBondContact O-NE1 3.45Å
380L86.9Confident84Confident6 Ų652.6 Ų52.63%0.03128%0.277CS..Hα-helixtrans-77.2-19.6171.8-73.7170.4000112.7I347 F375 H376 R377 D378 G382 W383 I386 V403I347-L380 HydrophobicContact CD1-CD2 4.07Å; F375-L380 HydrophobicContact CB-CD1 3.76Å; F375-L380 HydrophobicContact CB-CD2 4.01Å; F375-L380 HydrophobicContact CB-CG 3.67Å; F375-L380 HydrophobicContact CD1-CD2 3.78Å; F375-L380 HydrophobicContact CD1-CG 4.33Å; F375-L380 HydrophobicContact CD2-CD1 4.45Å; F375-L380 HydrophobicContact CD2-CD2 4.17Å; F375-L380 HydrophobicContact CE1-CD2 4.24Å; F375-L380 HydrophobicContact CG-CD1 4.19Å; F375-L380 HydrophobicContact CG-CD2 3.73Å; F375-L380 HydrophobicContact CG-CG 3.99Å; H376-L380 PolarHBondContact O-N 3Å; R377-L380 PolarHBondContact O-N 3.22Å; D378-L380 PolarHBondContact O-N 3.39Å; L380-G382 PolarHBondContact O-N 3.39Å; L380-W383 PolarHBondContact O-N 3.24Å; L380-W383 VanDerWaalsContact O-N 3.13Å; L380-I386 HydrophobicContact CB-CD1 3.71Å; L380-I386 HydrophobicContact CD2-CD1 3.68Å; L380-I386 HydrophobicContact CD2-CG1 4.05Å; L380-I386 HydrophobicContact CG-CD1 4.26Å; L380-I386 WeakPolarHBondContact O-CD1 3.44Å; L380-V403 HydrophobicContact CD1-CB 4.39Å; L380-V403 HydrophobicContact CD1-CG1 3.95Å; L380-V403 HydrophobicContact CD1-CG2 3.46Å; L380-V403 VanDerWaalsContact CD1-CG2 3.46Å
381S78.5Confident83.5Confident83 Ų8348.5 Ų48.558%0.5826%0.261SS*.THydrogen-bonded Turntrans-58.9112.8-173.7-168.50000112.3D378 C379D378-S381 WeakPolarHBondContact O-CB 3.44Å; D378-S381 PolarHBondContact O-N 3.19Å; C379-S381 VanDerWaalsContact C-N 3.35Å
382G73.1Confident82.1Confident36 Ų3653.5 Ų53.537%0.37129%0.287SS..THydrogen-bonded Turntrans86.87.817800000116.7L380L380-G382 PolarHBondContact O-N 3.39Å
383W85Confident80.3Confident46 Ų4659.6 Ų59.617%0.17432%0.318CS..  trans-79.4147.7169.5-77.274.8000112I347 C379 L380 I386 P407 C442 P443 A444I347-W383 HydrophobicContact CD1-CD2 4.19Å; I347-W383 HydrophobicContact CD1-CG 4.27Å; I347-W383 HydrophobicContact CD1-CZ2 4.41Å; I347-W383 HydrophobicContact CG1-CZ2 4.16Å; I347-W383 HydrophobicContact CG2-CZ2 3.83Å; C379-W383 PolarHBondContact O-NE1 3.45Å; L380-W383 PolarHBondContact O-N 3.24Å; L380-W383 VanDerWaalsContact O-N 3.13Å; W383-I386 HydrophobicContact CB-CD1 3.61Å; W383-I386 HydrophobicContact CB-CG1 4.33Å; W383-P407 HydrophobicContact CB-CG 3.87Å; W383-P407 HydrophobicContact CE3-CB 4.35Å; W383-P407 HydrophobicContact CE3-CG 4.25Å; W383-P407 HydrophobicContact CG-CG 4.41Å; W383-C442 HydrophobicContact CH2-CB 4.07Å; W383-P443 HydrophobicContact CE3-CG 4.06Å; W383-P443 HydrophobicContact CH2-CG 4.25Å; W383-P443 HydrophobicContact CZ3-CG 3.84Å; W383-A444 HydrophobicContact CZ3-CB 4.37Å
384P83.1Confident78.4Confident3 Ų364.2 Ų64.22%0.01935%0.351CS..THydrogen-bonded Turntrans-67.1160.2175.3-15.930.3000112.7I386 P407 N412 Y415 L416P384-I386 PolarHBondContact O-N 3.27Å; P384-I386 VanDerWaalsContact O-N 3.1Å; P384-P407 WeakPolarHBondContact O-CB 3.45Å; P384-N412 HydrophobicContact CB-CB 4.45Å; P384-N412 WeakPolarHBondContact CB-OD1 3.31Å; P384-N412 HydrophobicContact CG-CB 4.3Å; P384-N412 WeakPolarHBondContact CG-OD1 3.17Å; P384-Y415 HydrophobicContact CB-CD1 3.64Å; P384-Y415 HydrophobicContact CB-CE1 4.44Å; P384-Y415 HydrophobicContact CB-CG 4.1Å; P384-L416 HydrophobicContact CB-CD2 4.33Å; P384-L416 HydrophobicContact CB-CG 4.17Å; P384-L416 HydrophobicContact CG-CD1 3.97Å; P384-L416 HydrophobicContact CG-CD2 4Å; P384-L416 HydrophobicContact CG-CG 3.9Å
385G81Confident76.5Confident0 Ų067.2 Ų67.20%038%0.382CS..THydrogen-bonded Turntrans75.6-8.1166.500000116.9R405 Y415G385-R405 VanDerWaalsContact O-CZ 3.27Å; G385-R405 PolarHBondContact O-NE 3.04Å; G385-R405 PolarHBondContact O-NH2 3.4Å; G385-Y415 VanDerWaalsContact CA-CD2 3.46Å; G385-Y415 VanDerWaalsContact N-CG 3.31Å
386I87.1Confident74.4Confident35 Ų3572.2 Ų72.218%0.17941%0.412CS..  trans-67.9142.5-176.4-59.5162.6000111.6L380 W383 P384 T388 R405 P407L380-I386 HydrophobicContact CB-CD1 3.71Å; L380-I386 HydrophobicContact CD2-CD1 3.68Å; L380-I386 HydrophobicContact CD2-CG1 4.05Å; L380-I386 HydrophobicContact CG-CD1 4.26Å; L380-I386 WeakPolarHBondContact O-CD1 3.44Å; W383-I386 HydrophobicContact CB-CD1 3.61Å; W383-I386 HydrophobicContact CB-CG1 4.33Å; P384-I386 PolarHBondContact O-N 3.27Å; P384-I386 VanDerWaalsContact O-N 3.1Å; I386-T388 HydrophobicContact CG2-CG2 3.67Å; I386-R405 WeakPolarHBondContact CA-O 3.03Å; I386-P407 HydrophobicContact CD1-CG 4.29Å; I386-P407 HydrophobicContact CG1-CG 3.77Å
387L86.3Confident72Confident93 Ų9383.7 Ų83.749%0.48746%0.455SS..EExtended strand (participates in β ladder)trans-125.2128160.2-170.469.3000108.9L404 R405L387-L404 HydrophobicContact CB-CB 4.26Å; L387-L404 HydrophobicContact CD2-CB 4.06Å; L387-L404 HydrophobicContact CD2-CD1 4.1Å; L387-L404 HydrophobicContact CG-CB 4.11Å; L387-L404 HydrophobicContact CG-CD1 4.15Å; L387-L404 WeakPolarHBondContact O-CA 3.45Å; L387-L404 PolarHBondContact O-N 2.97Å; L387-R405 HydrophobicContact CB-CB 3.9Å; L387-R405 PolarHBondContact N-O 3.5Å; L387-R405 PolarHBondContact O-N 3.37Å
388T86.8Confident69.9Low56 Ų5683.9 Ų83.934%0.34447%0.471SS..EExtended strand (participates in β ladder)trans-126.9159.8177.151.40000111I386 F401 Q402 V403I386-T388 HydrophobicContact CG2-CG2 3.67Å; T388-F401 HydrophobicContact CG2-CE1 4.49Å; T388-F401 HydrophobicContact CG2-CE2 3.94Å; T388-F401 HydrophobicContact CG2-CZ 3.6Å; T388-Q402 CarbonylContact C-O 3.59Å; T388-Q402 WeakPolarHBondContact CA-O 3.23Å; T388-Q402 WeakPolarHBondContact CB-O 3.46Å; T388-V403 HydrophobicContact CG2-CG2 4.36Å
389R83.5Confident68.2Low138 Ų13882.2 Ų82.252%0.52146%0.464SS..EExtended strand (participates in β ladder)trans-104.2121.5166.9-160173.8-168.21495.2108.9F401 Q402 L404R389-F401 WeakPolarHBondContact O-CD2 3.47Å; R389-Q402 HydrophobicContact CB-CB 4.19Å; R389-Q402 PolarHBondContact N-O 3.15Å; R389-Q402 PolarHBondContact O-N 3.26Å; R389-L404 HydrophobicContact CB-CD1 4.28Å; R389-L404 HydrophobicContact CB-CG 4.41Å
390P69.6Low67.3Low78 Ų7885.1 Ų85.151%0.50648%0.481SS..  trans-66.4165.8173.329.2-34.1000111.3
391S61Low67Low63 Ų6386 Ų8644%0.44148%0.484SS..  trans-105.986.7-178.4-177.90000109.5N393S391-N393 PolarHBondContact O-N 3.25Å
392D53.1Low67.4Low118 Ų11885.2 Ų85.263%0.63147%0.472SS*.  trans-78.3107.7-175.8-57.4-33.1000111.3
393N44.9Very low68.1Low146 Ų14683.5 Ų83.578%0.78145%0.454SS*.  trans-71.1144.9157.7-62.8-53.5000107.4S391S391-N393 PolarHBondContact O-N 3.25Å
394V49.9Very low68.3Low145 Ų14584 Ų8488%0.87946%0.46SS*.SBendcis-139.8-14.642.1165.70000113.8
395A50.5Low68.6Low97 Ų9787.8 Ų87.880%0.80247%0.474SS*.SBendtrans-94.7-25-15700000117.4
396T47.5Very low69.1Low104 Ų10487.8 Ų87.864%0.63847%0.474SS*.  trans-134.5117.8-168.848.30000113.7T398T396-T398 PolarHBondContact O-N 3.41Å
397R41.1Very low69.2Low253 Ų25386.1 Ų86.196%0.95547%0.465SS*.THydrogen-bonded Turntrans-70.186.5177.7-74.3173.4153.6177.7-6.9112.6
398T44Very low69.5Low132 Ų13282.1 Ų82.181%0.8145%0.446SS*.THydrogen-bonded Turntrans-169-22.5154.54.60000117.7T396 T400T396-T398 PolarHBondContact O-N 3.41Å; T398-T400 PolarHBondContact O-N 3.26Å
399T51.1Low69.6Low64 Ų6482.1 Ų82.139%0.39344%0.442SS..  trans-91.5108.6-165.747.10000114.5
400T69.5Low69.8Low91 Ų9176.8 Ų76.856%0.55843%0.425SS*.  trans-87.9164.3168.2510000112.1T398T398-T400 PolarHBondContact O-N 3.26Å
401F81.5Confident70.7Confident24 Ų2473.2 Ų73.211%0.10540%0.402CS..  trans-59.5135.6173173.5-93.2000111.5Y364 R377 T388 R389 V403Y364-F401 AromaticContact CD1-CD1 3.74Å; Y364-F401 HydrophobicContact CD1-CD1 3.74Å; Y364-F401 VanDerWaalsContact CD1-O 3.24Å; Y364-F401 WeakPolarHBondContact CD1-O 3.28Å; Y364-F401 AromaticContact CD2-CD1 3.64Å; Y364-F401 HydrophobicContact CD2-CD1 3.64Å; Y364-F401 AromaticContact CD2-CE1 3.78Å; Y364-F401 HydrophobicContact CD2-CE1 3.78Å; Y364-F401 HydrophobicContact CE1-CB 4.14Å; Y364-F401 AromaticContact CE1-CD1 3.82Å; Y364-F401 HydrophobicContact CE1-CD1 3.82Å; Y364-F401 HydrophobicContact CE1-CG 4.49Å; Y364-F401 WeakPolarHBondContact CE1-O 3.27Å; Y364-F401 AromaticContact CE2-CD1 3.72Å; Y364-F401 HydrophobicContact CE2-CD1 3.72Å; Y364-F401 HydrophobicContact CE2-CE1 4.14Å; Y364-F401 AromaticContact CG-CD1 3.65Å; Y364-F401 HydrophobicContact CG-CD1 3.65Å; Y364-F401 AromaticContact CG-CE1 3.98Å; Y364-F401 HydrophobicContact CG-CE1 3.98Å; Y364-F401 AromaticContact CZ-CD1 3.81Å; R377-F401 HydrophobicContact CB-CE1 4.09Å; R377-F401 HydrophobicContact CB-CZ 4.29Å; R377-F401 HydrophobicContact CG-CE1 4.14Å; R377-F401 HydrophobicContact CG-CE2 4.2Å; R377-F401 HydrophobicContact CG-CZ 3.87Å; T388-F401 HydrophobicContact CG2-CE1 4.49Å; T388-F401 HydrophobicContact CG2-CE2 3.94Å; T388-F401 HydrophobicContact CG2-CZ 3.6Å; R389-F401 WeakPolarHBondContact O-CD2 3.47Å; F401-V403 HydrophobicContact CE1-CG2 3.96Å; F401-V403 HydrophobicContact CZ-CG2 4.49Å
402Q85.3Confident72Confident67 Ų6770.4 Ų70.431%0.31338%0.382SS..EExtended strand (participates in β ladder)trans-134.7143.8-176.5-70.1173.5-7.800111.9T388 R389 L404T388-Q402 CarbonylContact C-O 3.59Å; T388-Q402 WeakPolarHBondContact CA-O 3.23Å; T388-Q402 WeakPolarHBondContact CB-O 3.46Å; R389-Q402 HydrophobicContact CB-CB 4.19Å; R389-Q402 PolarHBondContact N-O 3.15Å; R389-Q402 PolarHBondContact O-N 3.26Å; Q402-L404 HydrophobicContact CB-CD2 4.35Å
403V88.3Confident73.6Confident0 Ų065.7 Ų65.70%036%0.357CS..EExtended strand (participates in β ladder)trans-99.189.9174.8-177.30000108.3C366 Q367 L380 T388 F401 R405 C406C366-V403 CarbonylContact C-O 3.59Å; C366-V403 VanDerWaalsContact CA-O 3.32Å; C366-V403 WeakPolarHBondContact CA-O 3.38Å; Q367-V403 WeakPolarHBondContact CG-O 3.1Å; Q367-V403 PolarHBondContact N-O 3.39Å; L380-V403 HydrophobicContact CD1-CB 4.39Å; L380-V403 HydrophobicContact CD1-CG1 3.95Å; L380-V403 HydrophobicContact CD1-CG2 3.46Å; L380-V403 VanDerWaalsContact CD1-CG2 3.46Å; T388-V403 HydrophobicContact CG2-CG2 4.36Å; F401-V403 HydrophobicContact CE1-CG2 3.96Å; F401-V403 HydrophobicContact CZ-CG2 4.49Å; V403-R405 PolarHBondContact O-N 3.39Å; V403-C406 HydrophobicContact CG1-CB 4.25Å
404L88.9Confident75.5Confident58 Ų5859.5 Ų59.530%0.30433%0.325SS..EExtended strand (participates in β ladder)trans-64.1-40.7-176.8-58.2179.4000111.6Q367 L387 R389 Q402Q367-L404 HydrophobicContact CG-CD2 4.45Å; L387-L404 HydrophobicContact CB-CB 4.26Å; L387-L404 HydrophobicContact CD2-CB 4.06Å; L387-L404 HydrophobicContact CD2-CD1 4.1Å; L387-L404 HydrophobicContact CG-CB 4.11Å; L387-L404 HydrophobicContact CG-CD1 4.15Å; L387-L404 WeakPolarHBondContact O-CA 3.45Å; L387-L404 PolarHBondContact O-N 2.97Å; R389-L404 HydrophobicContact CB-CD1 4.28Å; R389-L404 HydrophobicContact CB-CG 4.41Å; Q402-L404 HydrophobicContact CB-CD2 4.35Å
405R89.7Confident77.2Confident81 Ų8155.3 Ų55.331%0.30629%0.294SS..EExtended strand (participates in β ladder)trans-142.6132.3173.9-170.8179.870-163.5-1.9110.4V368 G385 I386 L387 V403 H409 T410V368-R405 HydrophobicContact CG2-CB 4.24Å; V368-R405 HydrophobicContact CG2-CG 4.03Å; G385-R405 VanDerWaalsContact O-CZ 3.27Å; G385-R405 PolarHBondContact O-NE 3.04Å; G385-R405 PolarHBondContact O-NH2 3.4Å; I386-R405 WeakPolarHBondContact CA-O 3.03Å; L387-R405 HydrophobicContact CB-CB 3.9Å; L387-R405 PolarHBondContact N-O 3.5Å; L387-R405 PolarHBondContact O-N 3.37Å; V403-R405 PolarHBondContact O-N 3.39Å; R405-H409 HydrophobicContact CG-CB 3.81Å; R405-T410 VanDerWaalsContact CZ-OG1 3.27Å; R405-T410 PolarHBondContact NE-OG1 3.06Å
406C91.4Very high78.7Confident0 Ų051.1 Ų51.10%026%0.258CS..  trans-95.2170.3173.486.80000112.4C366 F375 V403 A408 H409C366-C406 HydrophobicContact CB-CB 4Å; C366-C406 PolarHBondContact SG-N 3.27Å; F375-C406 HydrophobicContact CD2-CB 4.23Å; F375-C406 HydrophobicContact CE2-CB 3.28Å; F375-C406 HydrophobicContact CZ-CB 3.48Å; F375-C406 VanDerWaalsContact CZ-CB 3.48Å; V403-C406 HydrophobicContact CG1-CB 4.25Å; C406-A408 PolarHBondContact O-N 2.76Å; C406-H409 PolarHBondContact O-N 3.04Å
407P90.1Very high80.1Confident0 Ų046.2 Ų46.20%023%0.227CC..G310 helixtrans-58.9-21-176.6-23.934.2000115W383 P384 I386 H409 P443W383-P407 HydrophobicContact CB-CG 3.87Å; W383-P407 HydrophobicContact CE3-CB 4.35Å; W383-P407 HydrophobicContact CE3-CG 4.25Å; W383-P407 HydrophobicContact CG-CG 4.41Å; P384-P407 WeakPolarHBondContact O-CB 3.45Å; I386-P407 HydrophobicContact CD1-CG 4.29Å; I386-P407 HydrophobicContact CG1-CG 3.77Å; P407-H409 PolarHBondContact O-N 2.84Å; P407-P443 CarbonylContact C-O 3.47Å; P407-P443 VanDerWaalsContact C-O 3.3Å; P407-P443 HydrophobicContact CB-CB 4.22Å; P407-P443 HydrophobicContact CB-CG 4.2Å; P407-P443 HydrophobicContact CG-CB 4.43Å; P407-P443 HydrophobicContact CG-CG 4.13Å
408A90.7Very high81.6Confident9 Ų936.4 Ų36.47%0.07420%0.198CC..G310 helixtrans-75.511-176.500000115.1C406 P443 V445C406-A408 PolarHBondContact O-N 2.76Å; A408-P443 WeakPolarHBondContact CA-O 3.12Å; A408-P443 HydrophobicContact CB-CB 4.37Å; A408-P443 PolarHBondContact N-O 3.45Å; A408-V445 HydrophobicContact CB-CG1 4.23Å
409H89.1Confident82.2Confident57 Ų5734.9 Ų34.926%0.26419%0.185SC..G310 helixtrans-128.118.8-179.1-52-66.7000113.1C371 R405 C406 P407C371-H409 VanDerWaalsContact CB-NE2 3.33Å; C371-H409 WeakPolarHBondContact CB-NE2 3.31Å; C371-H409 PolarHBondContact SG-NE2 3.43Å; R405-H409 HydrophobicContact CG-CB 3.81Å; C406-H409 PolarHBondContact O-N 3.04Å; P407-H409 PolarHBondContact O-N 2.84Å
410T87.9Confident82.3Confident26 Ų2638 Ų3816%0.1620%0.195CC..SBendtrans-155.3130.2177.6-53.70000108R405 N412 Y415 V445R405-T410 VanDerWaalsContact CZ-OG1 3.27Å; R405-T410 PolarHBondContact NE-OG1 3.06Å; T410-N412 PolarHBondContact O-N 3.48Å; T410-Y415 HydrophobicContact CG2-CD2 4.31Å; T410-V445 VanDerWaalsContact O-CG2 3.26Å; T410-V445 WeakPolarHBondContact O-CG2 3.46Å
411C88.9Confident81.1Confident3 Ų339 Ų392%0.0220%0.201CC..  trans-55.9119.4174168.70000109.6T413 C414 Y415 F436 V445 H447C411-T413 PolarHBondContact O-N 3.1Å; C411-C414 HydrophobicContact CB-CB 3.91Å; C411-C414 PolarHBondContact O-N 3.23Å; C411-C414 PolarHBondContact SG-N 3.28Å; C411-C414 VanDerWaalsContact SG-N 3.4Å; C411-C414 VanDerWaalsContact SG-SG 3.61Å; C411-Y415 PolarHBondContact O-N 3.01Å; C411-F436 HydrophobicContact CB-CD1 4.41Å; C411-F436 HydrophobicContact CB-CE1 3.9Å; C411-V445 WeakPolarHBondContact CA-O 3.32Å; C411-H447 PolarHBondContact SG-N 3.44Å
412N89.1Confident78.9Confident4 Ų442.8 Ų42.82%0.02122%0.222CC..Hα-helixtrans-54.2-43.2-179.6-87.2-29.3000111.6P384 T410 Y415 L416 A444 V445 F446P384-N412 HydrophobicContact CB-CB 4.45Å; P384-N412 WeakPolarHBondContact CB-OD1 3.31Å; P384-N412 HydrophobicContact CG-CB 4.3Å; P384-N412 WeakPolarHBondContact CG-OD1 3.17Å; T410-N412 PolarHBondContact O-N 3.48Å; N412-Y415 PolarHBondContact O-N 3.08Å; N412-L416 WeakPolarHBondContact O-CB 3.36Å; N412-L416 WeakPolarHBondContact O-CG 3.35Å; N412-L416 PolarHBondContact O-N 2.92Å; N412-A444 VanDerWaalsContact ND2-CA 3.34Å; N412-A444 WeakPolarHBondContact ND2-CA 3.19Å; N412-A444 WeakPolarHBondContact ND2-CB 3.28Å; N412-V445 PolarHBondContact N-O 3.06Å; N412-F446 HydrophobicContact CB-CD1 4.08Å; N412-F446 HydrophobicContact CB-CE1 3.58Å; N412-F446 HydrophobicContact CB-CZ 4.14Å
413T86.4Confident76.2Confident18 Ų1846 Ų4611%0.1125%0.251CS..Hα-helixtrans-63.7-53.8178.8-51.50000110.7C411 Y415 L416 E417 F446 C452C411-T413 PolarHBondContact O-N 3.1Å; T413-Y415 VanDerWaalsContact C-N 3.28Å; T413-Y415 PolarHBondContact O-N 2.97Å; T413-L416 PolarHBondContact O-N 3.4Å; T413-L416 VanDerWaalsContact O-N 3.08Å; T413-E417 WeakPolarHBondContact O-CG 3.39Å; T413-E417 PolarHBondContact O-N 3.23Å; T413-F446 WeakPolarHBondContact OG1-CD1 3.3Å; T413-C452 PolarHBondContact OG1-O 3.07Å
414C84.6Confident73.4Confident16 Ų1653.1 Ų53.111%0.10828%0.284CS..Hα-helixtrans-58.4-37.2178.1-64.20000113C411 S418 H447 C452 L643C411-C414 HydrophobicContact CB-CB 3.91Å; C411-C414 PolarHBondContact O-N 3.23Å; C411-C414 PolarHBondContact SG-N 3.28Å; C411-C414 VanDerWaalsContact SG-N 3.4Å; C411-C414 VanDerWaalsContact SG-SG 3.61Å; C414-S418 WeakPolarHBondContact O-CB 3.4Å; C414-S418 PolarHBondContact O-N 3.49Å; C414-H447 VanDerWaalsContact SG-CE1 3.56Å; C414-H447 PolarHBondContact SG-ND1 2.82Å; C414-H447 VanDerWaalsContact SG-ND1 3.36Å; C414-C452 VanDerWaalsContact SG-SG 3.64Å; C414-L643 VanDerWaalsContact SG-CD2 3.55Å
415Y85.4Confident70.6Confident58 Ų5856.2 Ų56.223%0.22731%0.308CS..Hα-helixtrans-65.8-46.5174.1-177.2-81.4000111.7P384 G385 T410 C411 N412 T413 E417 S418 E420P384-Y415 HydrophobicContact CB-CD1 3.64Å; P384-Y415 HydrophobicContact CB-CE1 4.44Å; P384-Y415 HydrophobicContact CB-CG 4.1Å; G385-Y415 VanDerWaalsContact CA-CD2 3.46Å; G385-Y415 VanDerWaalsContact N-CG 3.31Å; T410-Y415 HydrophobicContact CG2-CD2 4.31Å; C411-Y415 PolarHBondContact O-N 3.01Å; N412-Y415 PolarHBondContact O-N 3.08Å; T413-Y415 VanDerWaalsContact C-N 3.28Å; T413-Y415 PolarHBondContact O-N 2.97Å; Y415-E417 PolarHBondContact O-N 3.26Å; Y415-S418 PolarHBondContact O-N 2.76Å; Y415-S418 PolarHBondContact O-OG 3Å; Y415-E420 PolarHBondContact OH-OE1 3.49Å
416L82.3Confident67.9Low8 Ų858 Ų584%0.04233%0.327CS..Hα-helixtrans-65.6-24.6-178.7-73.2172.9000113.3P384 N412 T413 R533 V535P384-L416 HydrophobicContact CB-CD2 4.33Å; P384-L416 HydrophobicContact CB-CG 4.17Å; P384-L416 HydrophobicContact CG-CD1 3.97Å; P384-L416 HydrophobicContact CG-CD2 4Å; P384-L416 HydrophobicContact CG-CG 3.9Å; N412-L416 WeakPolarHBondContact O-CB 3.36Å; N412-L416 WeakPolarHBondContact O-CG 3.35Å; N412-L416 PolarHBondContact O-N 2.92Å; T413-L416 PolarHBondContact O-N 3.4Å; T413-L416 VanDerWaalsContact O-N 3.08Å; L416-R533 HydrophobicContact CD2-CB 3.79Å; L416-R533 HydrophobicContact CD2-CG 4.36Å; L416-V535 HydrophobicContact CD1-CG2 4.16Å
417E77.7Confident65.3Low1 Ų166.9 Ų66.91%0.00537%0.366CS..Hα-helixtrans-86.8-17.1171.6-60-64.2-169.900114.1T413 Y415 N419 R538 P644 I646 S647T413-E417 WeakPolarHBondContact O-CG 3.39Å; T413-E417 PolarHBondContact O-N 3.23Å; Y415-E417 PolarHBondContact O-N 3.26Å; E417-N419 PolarHBondContact O-N 2.8Å; E417-R538 IonicContact OE1-CZ 3.13Å; E417-R538 IonicContact OE1-NH1 2.81Å; E417-R538 PolarHBondContact OE1-NH1 3.26Å; E417-R538 IonicContact OE1-NH2 3.17Å; E417-R538 PolarHBondContact OE1-NH2 2.82Å; E417-P644 HydrophobicContact CB-CG 4.02Å; E417-P644 WeakPolarHBondContact CB-O 3.02Å; E417-P644 WeakPolarHBondContact CG-O 3.4Å; E417-P644 WeakPolarHBondContact O-CB 3.43Å; E417-P644 WeakPolarHBondContact O-CG 3.45Å; E417-I646 WeakPolarHBondContact O-CD1 3.19Å; E417-I646 VanDerWaalsContact O-CG1 3.31Å; E417-I646 WeakPolarHBondContact O-CG1 3.47Å; E417-I646 WeakPolarHBondContact OE2-CA 3.37Å; E417-I646 PolarHBondContact OE2-N 3.06Å; E417-S647 WeakPolarHBondContact OE1-CB 3.21Å; E417-S647 PolarHBondContact OE1-OG 3.47Å; E417-S647 PolarHBondContact OE2-N 2.91Å
418S70.7Confident62.9Low48 Ų4873.6 Ų73.634%0.33640%0.395SS..SBendtrans-72.8131.3-179.468.30000111.6C414 Y415 E420C414-S418 WeakPolarHBondContact O-CB 3.4Å; C414-S418 PolarHBondContact O-N 3.49Å; Y415-S418 PolarHBondContact O-N 2.76Å; Y415-S418 PolarHBondContact O-OG 3Å; S418-E420 PolarHBondContact O-N 3.08Å
419N58Low60.4Low100 Ų10075.5 Ų75.554%0.53541%0.406SS..  trans-73.6108.9176.6-116.6-35.4000109.1E417 T421 N422 I646E417-N419 PolarHBondContact O-N 2.8Å; N419-T421 PolarHBondContact O-N 2.93Å; N419-N422 PolarHBondContact O-N 2.86Å; N419-I646 HydrophobicContact CB-CD1 3.85Å; N419-I646 WeakPolarHBondContact OD1-CD1 3.24Å
420E52.3Low58.1Low128 Ų12874.4 Ų74.460%0.59841%0.405SS*.THydrogen-bonded Turntrans-62.9-8.8-176-63-177.9164.600113.5Y415 S418 R533Y415-E420 PolarHBondContact OH-OE1 3.49Å; S418-E420 PolarHBondContact O-N 3.08Å; E420-R533 IonicContact OE1-NH2 3.39Å
421T45.9Very low55.8Low113 Ų11376.8 Ų76.869%0.69342%0.422SS*.THydrogen-bonded Turntrans-99.3-11.9-173.148.40000116.2N419N419-T421 PolarHBondContact O-N 2.93Å
422N35Very low53.7Low104 Ų10480.1 Ų80.156%0.55645%0.446SS*.  trans-122.394.3-174-94.4-36.1000112.7N419 H424N419-N422 PolarHBondContact O-N 2.86Å; N422-H424 PolarHBondContact O-N 3.08Å
423C28.1Very low52Low135 Ų13587.5 Ų87.591%0.91248%0.48SS*.  trans-75.926.2173.1-62.70000114.4
424H29.7Very low50.8Low148 Ų14887.4 Ų87.469%0.68548%0.482SS*.SBendtrans-93.7144.3168.5-78.6-72.9000110.3N422 V426N422-H424 PolarHBondContact O-N 3.08Å; H424-V426 VanDerWaalsContact C-N 3.3Å; H424-V426 PolarHBondContact O-N 2.85Å
425P29.1Very low50.1Low124 Ų12489 Ų8981%0.80549%0.493SS*.  trans-74.781.1-176.531.4-35.8000111.4K427P425-K427 PolarHBondContact O-N 3.13Å
426V32.9Very low50.2Low117 Ų11789.2 Ų89.271%0.70950%0.495SS*.  trans-51.9130.9155-178.30000106.9H424 K428H424-V426 VanDerWaalsContact C-N 3.3Å; H424-V426 PolarHBondContact O-N 2.85Å; V426-K428 PolarHBondContact O-N 3.31Å
427K38Very low50.4Low188 Ų18889.8 Ų89.882%0.81750%0.498SS*.  trans-47128.6-174-67.1175.9179.6173.40109.8P425 P429P425-K427 PolarHBondContact O-N 3.13Å; K427-P429 VanDerWaalsContact O-N 3.17Å
428K39.7Very low51Low140 Ų14092.8 Ų92.861%0.60951%0.512SS*.  trans-40.3119.7-172.7-72.5-179.1174.2-175.30110.6V426 S432 E433V426-K428 PolarHBondContact O-N 3.31Å; K428-S432 WeakPolarHBondContact CD-OG 3.43Å; K428-S432 VanDerWaalsContact CE-OG 3.24Å; K428-S432 WeakPolarHBondContact CE-OG 3.48Å; K428-S432 PolarHBondContact NZ-OG 3.03Å; K428-E433 IonicContact NZ-OE1 3.29Å; K428-E433 PolarHBondContact NZ-OE1 3.13Å
429P38.2Very low52.1Low49 Ų4990.6 Ų90.632%0.31850%0.497SS..SBendtrans-59.3148.3168.426.5-34000109.2K427 S431 G642 L643K427-P429 VanDerWaalsContact O-N 3.17Å; P429-S431 PolarHBondContact O-N 3.41Å; P429-S431 VanDerWaalsContact O-N 3.11Å; P429-G642 WeakPolarHBondContact CB-O 3.15Å; P429-L643 HydrophobicContact CB-CD2 4.05Å
430C41.2Very low53.6Low35 Ų3587.1 Ų87.124%0.23648%0.479CS..SBendtrans-4.394.9-179.3-72.60000115.2Q641C430-Q641 PolarHBondContact N-O 2.75Å; C430-Q641 PolarHBondContact SG-O 3.14Å
431S39.7Very low55.3Low75 Ų7585.4 Ų85.452%0.52447%0.467SS..  trans34.2106.7174.449.20000116.2P429 E433 G434P429-S431 PolarHBondContact O-N 3.41Å; P429-S431 VanDerWaalsContact O-N 3.11Å; S431-E433 PolarHBondContact O-N 3.11Å; S431-G434 PolarHBondContact O-N 3.2Å
432S44.8Very low57.5Low74 Ų7480.5 Ų80.552%0.51744%0.437SS..THydrogen-bonded Turntrans-62.8-1.1169.257.30000115.3K428K428-S432 WeakPolarHBondContact CD-OG 3.43Å; K428-S432 VanDerWaalsContact CE-OG 3.24Å; K428-S432 WeakPolarHBondContact CE-OG 3.48Å; K428-S432 PolarHBondContact NZ-OG 3.03Å
433E52.9Low60.2Low159 Ų15975.6 Ų75.674%0.74341%0.411SS*.THydrogen-bonded Turntrans-115.43.9175.6-65.8119.3-118.300111.7K428 S431K428-E433 IonicContact NZ-OE1 3.29Å; K428-E433 PolarHBondContact NZ-OE1 3.13Å; S431-E433 PolarHBondContact O-N 3.11Å
434G60.4Low63.2Low15 Ų1569.1 Ų69.116%0.15537%0.367CS..PPolyproline II helixtrans-70.2141.1177.700000112.3S431S431-G434 PolarHBondContact O-N 3.2Å
435P70.9Confident66.2Low50 Ų5062.1 Ų62.133%0.32534%0.335SS..PPolyproline II helixtrans-69.3151.2-176.325.6-33000113.7Y282 T448Y282-P435 HydrophobicContact CD1-CB 3.3Å; Y282-P435 HydrophobicContact CD1-CG 3.49Å; Y282-P435 VanDerWaalsContact CD1-CG 3.49Å; Y282-P435 HydrophobicContact CD2-CB 3.81Å; Y282-P435 HydrophobicContact CD2-CG 4.09Å; Y282-P435 HydrophobicContact CE1-CB 3.34Å; Y282-P435 HydrophobicContact CE1-CG 4.08Å; Y282-P435 HydrophobicContact CE2-CB 3.8Å; Y282-P435 HydrophobicContact CG-CB 3.53Å; Y282-P435 HydrophobicContact CG-CG 3.47Å; Y282-P435 VanDerWaalsContact CG-CG 3.47Å; P435-T448 HydrophobicContact CG-CG2 4.29Å
436F86.4Confident69.1Low63 Ų6356.4 Ų56.428%0.27630%0.297SS..EExtended strand (participates in β ladder)trans-98.5131.4176.7-65.8-55.9000112.6Y282 C411 V445 F446 H447Y282-F436 WeakPolarHBondContact CE2-O 3.36Å; C411-F436 HydrophobicContact CB-CD1 4.41Å; C411-F436 HydrophobicContact CB-CE1 3.9Å; F436-V445 HydrophobicContact CB-CB 4.11Å; F436-V445 HydrophobicContact CD1-CB 4.39Å; F436-V445 HydrophobicContact CD1-CG2 4.19Å; F436-V445 HydrophobicContact CD2-CG2 4.49Å; F436-V445 HydrophobicContact CE1-CG2 4.47Å; F436-V445 HydrophobicContact CG-CB 4.2Å; F436-V445 HydrophobicContact CG-CG2 4.21Å; F436-F446 CarbonylContact C-O 3.56Å; F436-F446 VanDerWaalsContact CA-O 3.26Å; F436-F446 WeakPolarHBondContact CA-O 3.34Å; F436-H447 AromaticContact CD1-CD2 3.59Å; F436-H447 AromaticContact CE1-CD2 3.33Å; F436-H447 WeakPolarHBondContact CE1-CD2 2.94Å; F436-H447 AromaticContact CE1-NE2 3.39Å; F436-H447 WeakPolarHBondContact CE1-NE2 3.5Å
437L87.1Confident71.6Confident19 Ų1951.9 Ų51.910%0.09927%0.268CS..EExtended strand (participates in β ladder)trans-72119.1155.8-69.4172.9000109.4Y282 V445 F446 T448 T453 I465Y282-L437 HydrophobicContact CD2-CD2 4.44Å; L437-V445 WeakPolarHBondContact O-CA 3.4Å; L437-F446 PolarHBondContact N-O 3.1Å; L437-F446 PolarHBondContact O-N 3.3Å; L437-F446 VanDerWaalsContact O-N 3.08Å; L437-T448 HydrophobicContact CD1-CG2 4.36Å; L437-T448 HydrophobicContact CD2-CG2 4.15Å; L437-T448 HydrophobicContact CG-CG2 3.74Å; L437-T453 HydrophobicContact CD1-CG2 4.19Å; L437-T453 WeakPolarHBondContact CD1-OG1 3.34Å; L437-I465 HydrophobicContact CB-CG2 4.37Å; L437-I465 HydrophobicContact CD1-CG2 4.22Å; L437-I465 HydrophobicContact CD2-CG2 4.4Å
438E91Very high73.3Confident65 Ų6545.6 Ų45.630%0.30425%0.246SC..EExtended strand (participates in β ladder)trans-92135.9178.5-74.4-138.6-141.500112.6R373 V440 V445 S463 H464 I465R373-E438 IonicContact CZ-OE2 2.81Å; R373-E438 IonicContact NH1-OE2 3.52Å; R373-E438 IonicContact NH2-OE1 3.75Å; R373-E438 IonicContact NH2-OE2 2.74Å; R373-E438 PolarHBondContact NH2-OE2 2.94Å; E438-V440 PolarHBondContact O-N 3.43Å; E438-V445 HydrophobicContact CG-CG1 4.02Å; E438-S463 PolarHBondContact N-O 3.42Å; E438-H464 CarbonylContact O-C 3.58Å; E438-H464 WeakPolarHBondContact O-CA 3.29Å; E438-I465 PolarHBondContact O-N 3.01Å
439C92.8Very high74.7Confident2 Ų239.6 Ų39.61%0.01422%0.224CC..EExtended strand (participates in β ladder)trans-79.8113.2170.5-175.50000111.2R441 C442 A444 I465 C467 H470C439-R441 PolarHBondContact O-N 3.27Å; C439-C442 PolarHBondContact O-N 3.02Å; C439-A444 HydrophobicContact CB-CB 3.97Å; C439-A444 WeakPolarHBondContact CB-O 3.49Å; C439-A444 PolarHBondContact N-O 3.36Å; C439-I465 CarbonylContact C-O 3.54Å; C439-I465 VanDerWaalsContact CA-O 3.28Å; C439-I465 WeakPolarHBondContact CA-O 3.34Å; C439-C467 HydrophobicContact CB-CB 4.27Å; C439-C467 PolarHBondContact SG-N 2.93Å; C439-C467 VanDerWaalsContact SG-SG 3.6Å; C439-H470 PolarHBondContact SG-NE2 2.88Å
440V89.8Confident76.3Confident26 Ų2638 Ų3816%0.15821%0.213CC..THydrogen-bonded Turntrans-61.5-22-176.8-54.50000113.8V287 E292 E438 V460 H464 I465 V466V287-V440 HydrophobicContact CB-CG1 4.11Å; V287-V440 HydrophobicContact CG1-CG1 3.9Å; E292-V440 HydrophobicContact CG-CG2 4Å; E438-V440 PolarHBondContact O-N 3.43Å; V440-V460 HydrophobicContact CG2-CG2 4.48Å; V440-H464 HydrophobicContact CG1-CB 3.71Å; V440-I465 PolarHBondContact N-O 2.9Å; V440-V466 HydrophobicContact CG2-CG2 3.79Å
441R88.6Confident77.9Confident93 Ų9337.3 Ų37.335%0.35121%0.207SC..THydrogen-bonded Turntrans-101.3-5.1-176.8-60-172.2-171.81555.7115.8E292 C439 V466 H470E292-R441 WeakPolarHBondContact OE1-CD 3.34Å; E292-R441 WeakPolarHBondContact OE1-CG 3.17Å; E292-R441 IonicContact OE1-CZ 3.13Å; E292-R441 IonicContact OE1-NE 2.66Å; E292-R441 PolarHBondContact OE1-NE 2.95Å; E292-R441 IonicContact OE1-NH2 3.74Å; E292-R441 IonicContact OE2-CZ 3.42Å; E292-R441 IonicContact OE2-NE 3.2Å; E292-R441 PolarHBondContact OE2-NE 3.39Å; E292-R441 IonicContact OE2-NH2 2.7Å; E292-R441 PolarHBondContact OE2-NH2 3Å; C439-R441 PolarHBondContact O-N 3.27Å; R441-V466 HydrophobicContact CG-CG1 4.31Å; R441-V466 HydrophobicContact CG-CG2 4.33Å; R441-H470 WeakPolarHBondContact CB-CE1 3.32Å; R441-H470 WeakPolarHBondContact CB-NE2 3.49Å; R441-H470 PolarHBondContact O-CE1 3.48Å
442C90.6Very high80Confident10 Ų1034 Ų347%0.06818%0.183CC..SBendtrans-162179.3179.676.80000112.5W383 C439 A444 H470W383-C442 HydrophobicContact CH2-CB 4.07Å; C439-C442 PolarHBondContact O-N 3.02Å; C442-A444 PolarHBondContact O-N 3.32Å; C442-A444 WeakPolarHBondContact SG-CB 3.34Å; C442-H470 PolarHBondContact SG-NE2 3.24Å; C442-H470 VanDerWaalsContact SG-NE2 3.36Å
443P92Very high82Confident0 Ų030.9 Ų30.90%016%0.161CC..SBendtrans-83.515.6-177.339-37.2000113.4S346 I347 F375 W383 P407 A408S346-P443 WeakPolarHBondContact O-CD 3.41Å; I347-P443 HydrophobicContact CD1-CG 4.13Å; I347-P443 HydrophobicContact CG1-CG 3.69Å; F375-P443 HydrophobicContact CE1-CB 4.1Å; F375-P443 HydrophobicContact CE1-CG 4.1Å; F375-P443 HydrophobicContact CZ-CB 4.28Å; W383-P443 HydrophobicContact CE3-CG 4.06Å; W383-P443 HydrophobicContact CH2-CG 4.25Å; W383-P443 HydrophobicContact CZ3-CG 3.84Å; P407-P443 CarbonylContact C-O 3.47Å; P407-P443 VanDerWaalsContact C-O 3.3Å; P407-P443 HydrophobicContact CB-CB 4.22Å; P407-P443 HydrophobicContact CB-CG 4.2Å; P407-P443 HydrophobicContact CG-CB 4.43Å; P407-P443 HydrophobicContact CG-CG 4.13Å; A408-P443 WeakPolarHBondContact CA-O 3.12Å; A408-P443 HydrophobicContact CB-CB 4.37Å; A408-P443 PolarHBondContact N-O 3.45Å
444A92.4Very high83.8Confident0 Ų023.4 Ų23.40%013%0.127CC..  trans-74.6128179.300000111.4W383 N412 C439 C442 F446W383-A444 HydrophobicContact CZ3-CB 4.37Å; N412-A444 VanDerWaalsContact ND2-CA 3.34Å; N412-A444 WeakPolarHBondContact ND2-CA 3.19Å; N412-A444 WeakPolarHBondContact ND2-CB 3.28Å; C439-A444 HydrophobicContact CB-CB 3.97Å; C439-A444 WeakPolarHBondContact CB-O 3.49Å; C439-A444 PolarHBondContact N-O 3.36Å; C442-A444 PolarHBondContact O-N 3.32Å; C442-A444 WeakPolarHBondContact SG-CB 3.34Å; A444-F446 HydrophobicContact CB-CE2 3.79Å; A444-F446 HydrophobicContact CB-CZ 4.03Å
445V92.7Very high85.2Confident1 Ų122.8 Ų22.81%0.00612%0.12CC..EExtended strand (participates in β ladder)trans-127.2151.4172.4-58.30000110.8A408 T410 C411 N412 F436 L437 E438A408-V445 HydrophobicContact CB-CG1 4.23Å; T410-V445 VanDerWaalsContact O-CG2 3.26Å; T410-V445 WeakPolarHBondContact O-CG2 3.46Å; C411-V445 WeakPolarHBondContact CA-O 3.32Å; N412-V445 PolarHBondContact N-O 3.06Å; F436-V445 HydrophobicContact CB-CB 4.11Å; F436-V445 HydrophobicContact CD1-CB 4.39Å; F436-V445 HydrophobicContact CD1-CG2 4.19Å; F436-V445 HydrophobicContact CD2-CG2 4.49Å; F436-V445 HydrophobicContact CE1-CG2 4.47Å; F436-V445 HydrophobicContact CG-CB 4.2Å; F436-V445 HydrophobicContact CG-CG2 4.21Å; L437-V445 WeakPolarHBondContact O-CA 3.4Å; E438-V445 HydrophobicContact CG-CG1 4.02Å
446F89.4Confident86.1Confident3 Ų320.5 Ų20.51%0.01311%0.106CC..EExtended strand (participates in β ladder)trans-142.3145.3-176.5-54.2-87.6000109.9N412 T413 F436 L437 A444 C452 P454 I465 C467N412-F446 HydrophobicContact CB-CD1 4.08Å; N412-F446 HydrophobicContact CB-CE1 3.58Å; N412-F446 HydrophobicContact CB-CZ 4.14Å; T413-F446 WeakPolarHBondContact OG1-CD1 3.3Å; F436-F446 CarbonylContact C-O 3.56Å; F436-F446 VanDerWaalsContact CA-O 3.26Å; F436-F446 WeakPolarHBondContact CA-O 3.34Å; L437-F446 PolarHBondContact N-O 3.1Å; L437-F446 PolarHBondContact O-N 3.3Å; L437-F446 VanDerWaalsContact O-N 3.08Å; A444-F446 HydrophobicContact CB-CE2 3.79Å; A444-F446 HydrophobicContact CB-CZ 4.03Å; F446-C452 VanDerWaalsContact CD1-O 3.24Å; F446-C452 WeakPolarHBondContact CD1-O 3.48Å; F446-P454 HydrophobicContact CD1-CG 3.87Å; F446-P454 HydrophobicContact CD2-CG 4.49Å; F446-P454 HydrophobicContact CE1-CG 3.34Å; F446-P454 HydrophobicContact CE2-CG 4.06Å; F446-P454 HydrophobicContact CG-CG 4.41Å; F446-P454 HydrophobicContact CZ-CG 3.46Å; F446-P454 VanDerWaalsContact CZ-CG 3.46Å; F446-I465 HydrophobicContact CD2-CD1 3.8Å; F446-I465 HydrophobicContact CE2-CD1 4.08Å; F446-C467 HydrophobicContact CE2-CB 3.92Å; F446-C467 HydrophobicContact CZ-CB 4.32Å
447H84.4Confident86.3Confident22 Ų2218 Ų1810%0.10210%0.096CC..EExtended strand (participates in β ladder)trans-63.1153.4165.4-58.5144.2000109.8C411 C414 F436 C452C411-H447 PolarHBondContact SG-N 3.44Å; C414-H447 VanDerWaalsContact SG-CE1 3.56Å; C414-H447 PolarHBondContact SG-ND1 2.82Å; C414-H447 VanDerWaalsContact SG-ND1 3.36Å; F436-H447 AromaticContact CD1-CD2 3.59Å; F436-H447 AromaticContact CE1-CD2 3.33Å; F436-H447 WeakPolarHBondContact CE1-CD2 2.94Å; F436-H447 AromaticContact CE1-NE2 3.39Å; F436-H447 WeakPolarHBondContact CE1-NE2 3.5Å; H447-C452 HydrophobicContact CB-CB 3.83Å; H447-C452 WeakPolarHBondContact O-CB 3.28Å
448T74.7Confident86.2Confident56 Ų5619.3 Ų19.334%0.34410%0.104SC..SBendtrans-67.6147.8179.550.70000112.3Y282 P435 L437Y282-T448 HydrophobicContact CD2-CG2 3.4Å; Y282-T448 VanDerWaalsContact CD2-CG2 3.4Å; Y282-T448 HydrophobicContact CE2-CG2 4.31Å; Y282-T448 HydrophobicContact CG-CG2 3.91Å; P435-T448 HydrophobicContact CG-CG2 4.29Å; L437-T448 HydrophobicContact CD1-CG2 4.36Å; L437-T448 HydrophobicContact CD2-CG2 4.15Å; L437-T448 HydrophobicContact CG-CG2 3.74Å
449G68.3Low85.6Confident15 Ų1520 Ų2016%0.15511%0.108CC..SBendtrans92.5173.7178.700000114.6L451 C452 T453G449-L451 VanDerWaalsContact C-N 3.35Å; G449-L451 PolarHBondContact O-N 3.46Å; G449-C452 PolarHBondContact O-N 3.05Å; G449-T453 VanDerWaalsContact O-CB 3.28Å; G449-T453 WeakPolarHBondContact O-CB 3.5Å; G449-T453 PolarHBondContact O-N 3.47Å; G449-T453 PolarHBondContact O-OG1 2.99Å
450D71.5Confident84.7Confident14 Ų1421.1 Ų21.18%0.07512%0.115CC..THydrogen-bonded Turntrans-66.5-28.2-160.7-69.6-52.9000115.2Y539 H559D450-Y539 PolarHBondContact O-N 3.05Å; D450-Y539 WeakPolarHBondContact OD1-CB 3.18Å; D450-H559 IonicContact OD1-CD2 3.95Å; D450-H559 PolarHBondContact OD1-CD2 2.85Å; D450-H559 IonicContact OD1-CG 3.04Å
451L76.2Confident83.8Confident22 Ų2220.5 Ų20.512%0.11511%0.111CC..THydrogen-bonded Turntrans-81.4-16.3-174.8-46.9-177.2000114.2G449 R538 V638 Q641 L643G449-L451 VanDerWaalsContact C-N 3.35Å; G449-L451 PolarHBondContact O-N 3.46Å; L451-R538 WeakPolarHBondContact O-CD 3.34Å; L451-V638 HydrophobicContact CD2-CG2 4.14Å; L451-Q641 HydrophobicContact CD1-CB 3.88Å; L451-Q641 HydrophobicContact CD1-CG 3.65Å; L451-L643 HydrophobicContact CB-CD1 3.69Å; L451-L643 HydrophobicContact CD1-CD1 4.19Å
452C82.7Confident82.9Confident4 Ų418.3 Ų18.33%0.02711%0.106CC..THydrogen-bonded Turntrans-116.3-31.3178.4-81.50000112.6T413 C414 F446 H447 G449 P454T413-C452 PolarHBondContact OG1-O 3.07Å; C414-C452 VanDerWaalsContact SG-SG 3.64Å; F446-C452 VanDerWaalsContact CD1-O 3.24Å; F446-C452 WeakPolarHBondContact CD1-O 3.48Å; H447-C452 HydrophobicContact CB-CB 3.83Å; H447-C452 WeakPolarHBondContact O-CB 3.28Å; G449-C452 PolarHBondContact O-N 3.05Å; C452-P454 WeakPolarHBondContact O-CD 3.23Å
453T86.7Confident82.2Confident9 Ų917.9 Ų17.96%0.05510%0.103CC..SBendtrans-73.2123.7179.5-51.10000111.1L437 G449 Y539L437-T453 HydrophobicContact CD1-CG2 4.19Å; L437-T453 WeakPolarHBondContact CD1-OG1 3.34Å; G449-T453 VanDerWaalsContact O-CB 3.28Å; G449-T453 WeakPolarHBondContact O-CB 3.5Å; G449-T453 PolarHBondContact O-N 3.47Å; G449-T453 PolarHBondContact O-OG1 2.99Å; T453-Y539 HydrophobicContact CG2-CE2 4.1Å
454P90.6Very high81.9Confident3 Ų319 Ų192%0.01911%0.109CC..BIsolated β-bridgetrans-65.6138.3176.9-24.836000113F446 C452 G456 S457 P468 F536F446-P454 HydrophobicContact CD1-CG 3.87Å; F446-P454 HydrophobicContact CD2-CG 4.49Å; F446-P454 HydrophobicContact CE1-CG 3.34Å; F446-P454 HydrophobicContact CE2-CG 4.06Å; F446-P454 HydrophobicContact CG-CG 4.41Å; F446-P454 HydrophobicContact CZ-CG 3.46Å; F446-P454 VanDerWaalsContact CZ-CG 3.46Å; C452-P454 WeakPolarHBondContact O-CD 3.23Å; P454-G456 PolarHBondContact O-N 3.05Å; P454-S457 VanDerWaalsContact O-CB 3.31Å; P454-S457 WeakPolarHBondContact O-CB 3.37Å; P454-S457 PolarHBondContact O-N 3.3Å; P454-S457 VanDerWaalsContact O-N 3.1Å; P454-S457 PolarHBondContact O-OG 3.36Å; P454-P468 HydrophobicContact CB-CG 3.71Å; P454-F536 HydrophobicContact CB-CB 3.99Å; P454-F536 HydrophobicContact CB-CD2 3.96Å; P454-F536 HydrophobicContact CB-CG 4.42Å; P454-F536 HydrophobicContact CG-CD2 4.02Å
455A90.5Very high81.7Confident1 Ų119.1 Ų19.11%0.00811%0.109CC..THydrogen-bonded Turntrans-61.3132.6174.700000111.8S457 P468 P537 Y539 I557 F577A455-S457 VanDerWaalsContact C-N 3.33Å; A455-P468 VanDerWaalsContact O-CG 3.28Å; A455-P468 WeakPolarHBondContact O-CG 3.39Å; A455-P537 HydrophobicContact CB-CB 4.28Å; A455-P537 VanDerWaalsContact CB-O 3.3Å; A455-P537 WeakPolarHBondContact CB-O 3.46Å; A455-P537 PolarHBondContact N-O 2.69Å; A455-Y539 HydrophobicContact CB-CD1 4.31Å; A455-Y539 HydrophobicContact CB-CE1 4.18Å; A455-I557 HydrophobicContact CB-CD1 4.31Å; A455-I557 HydrophobicContact CB-CG2 3.64Å; A455-F577 HydrophobicContact CB-CB 4.48Å; A455-F577 HydrophobicContact CB-CD1 3.7Å; A455-F577 HydrophobicContact CB-CD2 4.38Å; A455-F577 HydrophobicContact CB-CE1 3.9Å; A455-F577 HydrophobicContact CB-CG 3.94Å; A455-F577 HydrophobicContact CB-CZ 4.33Å
456G89.5Confident81.6Confident3 Ų319.2 Ų19.23%0.03111%0.11CC..THydrogen-bonded Turntrans8013.7-174.400000113.8P454 Y539 G575P454-G456 PolarHBondContact O-N 3.05Å; G456-Y539 PolarHBondContact N-OH 2.97Å; G456-G575 WeakPolarHBondContact O-CA 3.5Å
457S90Very high81.7Confident10 Ų1019.1 Ų19.17%0.0711%0.109CC..PPolyproline II helixtrans-64135.6160-59.60000109.3P454 A455 V466 P468P454-S457 VanDerWaalsContact O-CB 3.31Å; P454-S457 WeakPolarHBondContact O-CB 3.37Å; P454-S457 PolarHBondContact O-N 3.3Å; P454-S457 VanDerWaalsContact O-N 3.1Å; P454-S457 PolarHBondContact O-OG 3.36Å; A455-S457 VanDerWaalsContact C-N 3.33Å; S457-V466 WeakPolarHBondContact CA-O 3.5Å; S457-P468 WeakPolarHBondContact OG-CD 3.4Å
458V85Confident81.9Confident46 Ų4618.2 Ų18.228%0.27911%0.105SC..EExtended strand (participates in β ladder)trans-91.6125.1172.3177.80000108.4I465 V466 F471 E574V458-I465 CarbonylContact O-C 3.46Å; V458-I465 WeakPolarHBondContact O-CA 3.33Å; V458-V466 HydrophobicContact CB-CB 4.4Å; V458-V466 PolarHBondContact N-O 2.89Å; V458-V466 PolarHBondContact O-N 3.35Å; V458-F471 HydrophobicContact CB-CZ 4.23Å; V458-F471 HydrophobicContact CG2-CE1 4.42Å; V458-F471 HydrophobicContact CG2-CE2 4.06Å; V458-F471 HydrophobicContact CG2-CZ 3.6Å; V458-E574 HydrophobicContact CG2-CB 4.07Å; V458-E574 HydrophobicContact CG2-CG 4.24Å
459E79.3Confident82.5Confident79 Ų7918.1 Ų18.137%0.36910%0.099SC..EExtended strand (participates in β ladder)trans-73.7132.7176.6-53-175.4118.700110.1H559 R561E459-H559 IonicContact OE1-CE1 2.91Å; E459-H559 IonicContact OE1-NE2 3.52Å; E459-H559 IonicContact OE2-CE1 2.98Å; E459-R561 IonicContact OE1-CZ 2.88Å; E459-R561 IonicContact OE1-NE 3.97Å; E459-R561 PolarHBondContact OE1-NE 3.5Å; E459-R561 IonicContact OE1-NH2 2.67Å; E459-R561 PolarHBondContact OE1-NH2 2.74Å; E459-R561 IonicContact OE2-CZ 3.53Å; E459-R561 IonicContact OE2-NE 3.57Å; E459-R561 PolarHBondContact OE2-NE 2.94Å; E459-R561 IonicContact OE2-NH2 3.46Å; E459-R561 PolarHBondContact OE2-NH2 2.98Å
460V74.8Confident83.5Confident27 Ų2720.3 Ų20.316%0.16411%0.105CC..EExtended strand (participates in β ladder)trans-114.5-33.2179-169.20000110.9V287 E292 Y294 V440 H464 V466V287-V460 HydrophobicContact CG1-CG1 3.9Å; V287-V460 HydrophobicContact CG2-CB 4.35Å; V287-V460 HydrophobicContact CG2-CG1 3.82Å; E292-V460 WeakPolarHBondContact O-CG1 3.49Å; Y294-V460 VanDerWaalsContact CD1-O 3.3Å; Y294-V460 WeakPolarHBondContact CD1-O 3.25Å; Y294-V460 WeakPolarHBondContact CE1-O 3.45Å; V440-V460 HydrophobicContact CG2-CG2 4.48Å; V460-H464 WeakPolarHBondContact CA-O 3.3Å; V460-H464 HydrophobicContact CB-CB 4.32Å; V460-H464 PolarHBondContact N-O 2.94Å; V460-V466 HydrophobicContact CG2-CG2 3.93Å
461S69.6Low84.2Confident13 Ų1319.8 Ų19.89%0.09110%0.102CC..EExtended strand (participates in β ladder)trans-160177.5167.770.30000109.5Q285 S463 H464Q285-S461 PolarHBondContact O-OG 3.24Å; S461-S463 PolarHBondContact O-N 2.85Å; S461-S463 PolarHBondContact OG-N 2.93Å; S461-H464 PolarHBondContact N-O 2.6Å; S461-H464 VanDerWaalsContact N-O 3.08Å; S461-H464 PolarHBondContact O-N 2.81Å; S461-H464 VanDerWaalsContact O-N 3.13Å; S461-H464 VanDerWaalsContact O-O 3.07Å; S461-H464 WeakPolarHBondContact OG-CB 3.3Å; S461-H464 PolarHBondContact OG-N 2.76Å; S461-H464 PolarHBondContact OG-ND1 2.87Å
462L70.3Confident84.2Confident46 Ų4619.6 Ų19.624%0.24110%0.101CC..THydrogen-bonded Turntrans-64-6.8177.4-64.7174.1000114.8A280 Y282 R283A280-L462 HydrophobicContact CB-CD2 4.3Å; Y282-L462 VanDerWaalsContact CD2-O 3.22Å; Y282-L462 WeakPolarHBondContact CD2-O 3.44Å; R283-L462 HydrophobicContact CB-CB 4Å; R283-L462 HydrophobicContact CB-CD1 3.82Å; R283-L462 CarbonylContact O-C 3.57Å; R283-L462 WeakPolarHBondContact O-CB 3.29Å
463S76.1Confident84Confident1 Ų124.9 Ų24.91%0.00713%0.125CC..THydrogen-bonded Turntrans-123.22.9170.970.50000115.4Y282 R283 Q285 E438 S461Y282-S463 VanDerWaalsContact CE2-CA 3.47Å; Y282-S463 VanDerWaalsContact CZ-CB 3.46Å; Y282-S463 WeakPolarHBondContact OH-CB 3.41Å; R283-S463 WeakPolarHBondContact O-CB 3.29Å; R283-S463 PolarHBondContact O-N 3.22Å; Q285-S463 PolarHBondContact N-OG 3.33Å; Q285-S463 PolarHBondContact O-OG 3.33Å; Q285-S463 VanDerWaalsContact O-OG 3.09Å; E438-S463 PolarHBondContact N-O 3.42Å; S461-S463 PolarHBondContact O-N 2.85Å; S461-S463 PolarHBondContact OG-N 2.93Å
464H85.3Confident83.5Confident24 Ų2427.4 Ų27.411%0.11114%0.144CC..EExtended strand (participates in β ladder)trans-140.6138.9-171-71.497.3000113.5Q285 V287 E438 V440 V460 S461Q285-H464 PolarHBondContact O-CE1 3.22Å; Q285-H464 PolarHBondContact O-ND1 3.31Å; V287-H464 HydrophobicContact CB-CB 4.23Å; V287-H464 HydrophobicContact CG2-CB 3.65Å; E438-H464 CarbonylContact O-C 3.58Å; E438-H464 WeakPolarHBondContact O-CA 3.29Å; V440-H464 HydrophobicContact CG1-CB 3.71Å; V460-H464 WeakPolarHBondContact CA-O 3.3Å; V460-H464 HydrophobicContact CB-CB 4.32Å; V460-H464 PolarHBondContact N-O 2.94Å; S461-H464 PolarHBondContact N-O 2.6Å; S461-H464 VanDerWaalsContact N-O 3.08Å; S461-H464 PolarHBondContact O-N 2.81Å; S461-H464 VanDerWaalsContact O-N 3.13Å; S461-H464 VanDerWaalsContact O-O 3.07Å; S461-H464 WeakPolarHBondContact OG-CB 3.3Å; S461-H464 PolarHBondContact OG-N 2.76Å; S461-H464 PolarHBondContact OG-ND1 2.87Å
465I88.8Confident82.9Confident3 Ų327.4 Ų27.42%0.01514%0.143CC..EExtended strand (participates in β ladder)trans-130.5170.6178.363.4170.7000112L437 E438 C439 V440 F446 V458 C467L437-I465 HydrophobicContact CB-CG2 4.37Å; L437-I465 HydrophobicContact CD1-CG2 4.22Å; L437-I465 HydrophobicContact CD2-CG2 4.4Å; E438-I465 PolarHBondContact O-N 3.01Å; C439-I465 CarbonylContact C-O 3.54Å; C439-I465 VanDerWaalsContact CA-O 3.28Å; C439-I465 WeakPolarHBondContact CA-O 3.34Å; V440-I465 PolarHBondContact N-O 2.9Å; F446-I465 HydrophobicContact CD2-CD1 3.8Å; F446-I465 HydrophobicContact CE2-CD1 4.08Å; V458-I465 CarbonylContact O-C 3.46Å; V458-I465 WeakPolarHBondContact O-CA 3.33Å; I465-C467 HydrophobicContact CD1-CB 4.22Å
466V90.1Very high82.3Confident3 Ų329.9 Ų29.92%0.01816%0.156CC..EExtended strand (participates in β ladder)trans-109.8113.1153.6-1790000107.8V440 R441 S457 V458 V460 H470 F471V440-V466 HydrophobicContact CG2-CG2 3.79Å; R441-V466 HydrophobicContact CG-CG1 4.31Å; R441-V466 HydrophobicContact CG-CG2 4.33Å; S457-V466 WeakPolarHBondContact CA-O 3.5Å; V458-V466 HydrophobicContact CB-CB 4.4Å; V458-V466 PolarHBondContact N-O 2.89Å; V458-V466 PolarHBondContact O-N 3.35Å; V460-V466 HydrophobicContact CG2-CG2 3.93Å; V466-H470 HydrophobicContact CG1-CB 3.75Å; V466-F471 HydrophobicContact CB-CZ 3.83Å; V466-F471 HydrophobicContact CG1-CE1 3.9Å; V466-F471 HydrophobicContact CG1-CE2 4.04Å; V466-F471 HydrophobicContact CG1-CZ 3.36Å
467C91.3Very high81.8Confident0 Ų035.2 Ų35.20%019%0.188CC..  trans-75.6161.3-176.882.60000113C439 F446 I465 R469 H470C439-C467 HydrophobicContact CB-CB 4.27Å; C439-C467 PolarHBondContact SG-N 2.93Å; C439-C467 VanDerWaalsContact SG-SG 3.6Å; F446-C467 HydrophobicContact CE2-CB 3.92Å; F446-C467 HydrophobicContact CZ-CB 4.32Å; I465-C467 HydrophobicContact CD1-CB 4.22Å; C467-R469 PolarHBondContact O-N 3.34Å; C467-H470 PolarHBondContact O-CD2 3.09Å; C467-H470 PolarHBondContact O-N 3.24Å
468P89.4Confident81.3Confident3 Ų338 Ų382%0.01920%0.202CC..G310 helixtrans-62.3-13-171.7-28.538.2000116.8P454 A455 S457 H470 F471 R592P454-P468 HydrophobicContact CB-CG 3.71Å; A455-P468 VanDerWaalsContact O-CG 3.28Å; A455-P468 WeakPolarHBondContact O-CG 3.39Å; S457-P468 WeakPolarHBondContact OG-CD 3.4Å; P468-H470 PolarHBondContact O-N 3.45Å; P468-H470 VanDerWaalsContact O-N 3.11Å; P468-F471 PolarHBondContact O-N 3.48Å; P468-R592 PolarHBondContact O-NH1 3.48Å
469R87.6Confident80.9Confident54 Ų5440.5 Ų40.520%0.20422%0.221CC..G310 helixtrans-60.4-15.4174.1-66.3-170.2-167.5-103.110.3113.6C467 R533 F536C467-R469 PolarHBondContact O-N 3.34Å; R469-R533 PolarHBondContact NH2-O 3.1Å; R469-F536 HydrophobicContact CG-CE2 3.83Å; R469-F536 HydrophobicContact CG-CZ 3.46Å; R469-F536 VanDerWaalsContact CG-CZ 3.46Å
470H89.2Confident80.8Confident62 Ų6241.9 Ų41.929%0.28723%0.231SC..G310 helixtrans-95.9-2.6-173.9-63.7-69.2000115C439 R441 C442 V466 C467 P468C439-H470 PolarHBondContact SG-NE2 2.88Å; R441-H470 WeakPolarHBondContact CB-CE1 3.32Å; R441-H470 WeakPolarHBondContact CB-NE2 3.49Å; R441-H470 PolarHBondContact O-CE1 3.48Å; C442-H470 PolarHBondContact SG-NE2 3.24Å; C442-H470 VanDerWaalsContact SG-NE2 3.36Å; V466-H470 HydrophobicContact CG1-CB 3.75Å; C467-H470 PolarHBondContact O-CD2 3.09Å; C467-H470 PolarHBondContact O-N 3.24Å; P468-H470 PolarHBondContact O-N 3.45Å; P468-H470 VanDerWaalsContact O-N 3.11Å
471F86.2Confident81.1Confident3 Ų341.8 Ų41.81%0.01323%0.229CC..SBendtrans-116.9-10.9-169.5-51.3-58.6000115.4V458 V466 P468 E473 S474 L475 E574V458-F471 HydrophobicContact CB-CZ 4.23Å; V458-F471 HydrophobicContact CG2-CE1 4.42Å; V458-F471 HydrophobicContact CG2-CE2 4.06Å; V458-F471 HydrophobicContact CG2-CZ 3.6Å; V466-F471 HydrophobicContact CB-CZ 3.83Å; V466-F471 HydrophobicContact CG1-CE1 3.9Å; V466-F471 HydrophobicContact CG1-CE2 4.04Å; V466-F471 HydrophobicContact CG1-CZ 3.36Å; P468-F471 PolarHBondContact O-N 3.48Å; F471-E473 PolarHBondContact O-N 3.29Å; F471-S474 PolarHBondContact O-N 2.84Å; F471-S474 PolarHBondContact O-OG 3.19Å; F471-L475 HydrophobicContact CB-CD1 3.82Å; F471-L475 HydrophobicContact CB-CG 4.28Å; F471-L475 WeakPolarHBondContact O-CG 3.25Å; F471-L475 PolarHBondContact O-N 3.49Å; F471-E574 HydrophobicContact CD1-CB 3.71Å; F471-E574 HydrophobicContact CE1-CB 3.52Å; F471-E574 HydrophobicContact CE1-CG 4.4Å; F471-E574 VanDerWaalsContact CE1-OE2 3.3Å; F471-E574 WeakPolarHBondContact CE1-OE2 3.41Å; F471-E574 HydrophobicContact CG-CB 4.41Å; F471-E574 HydrophobicContact CZ-CB 4.07Å
472D76.1Confident81.7Confident17 Ų1747.2 Ų47.29%0.09125%0.251CS..Hα-helixtrans-50.9-58.2-173.3-72.2-72.3000113.3S474 L475 L476 L504 R592D472-S474 VanDerWaalsContact C-N 3.25Å; D472-S474 PolarHBondContact O-N 2.78Å; D472-L475 PolarHBondContact O-N 2.97Å; D472-L475 VanDerWaalsContact O-N 3.17Å; D472-L476 WeakPolarHBondContact O-CB 3.39Å; D472-L476 WeakPolarHBondContact O-CG 3.4Å; D472-L476 PolarHBondContact O-N 3.02Å; D472-L504 HydrophobicContact CB-CD2 4Å; D472-R592 IonicContact OD1-CZ 2.68Å; D472-R592 VanDerWaalsContact OD1-CZ 3.23Å; D472-R592 IonicContact OD1-NE 3.14Å; D472-R592 PolarHBondContact OD1-NE 3.5Å; D472-R592 VanDerWaalsContact OD1-NE 3.13Å; D472-R592 IonicContact OD1-NH2 2.63Å; D472-R592 PolarHBondContact OD1-NH2 2.8Å; D472-R592 IonicContact OD2-CZ 2.77Å; D472-R592 IonicContact OD2-NH2 3.7Å; D472-R592 PolarHBondContact OD2-NH2 3.36Å
473E76.7Confident82.5Confident115 Ų11545.4 Ų45.454%0.53724%0.242SC..Hα-helixtrans-60.3-35.9-174.3-60.6-171126.800112.2F471 T477 R1292F471-E473 PolarHBondContact O-N 3.29Å; E473-T477 WeakPolarHBondContact O-CG2 3.5Å; E473-R1292 IonicContact OE2-CZ 3.35Å; E473-R1292 VanDerWaalsContact OE2-CZ 3.25Å; E473-R1292 IonicContact OE2-NE 2.99Å; E473-R1292 PolarHBondContact OE2-NE 3.04Å; E473-R1292 IonicContact OE2-NH2 2.76Å; E473-R1292 PolarHBondContact OE2-NH2 3.4Å
474S76.3Confident83Confident63 Ų6348.2 Ų48.244%0.44125%0.254SS..Hα-helixtrans-70.8-46.9175.732.30000112.3F471 D472 L476 T477F471-S474 PolarHBondContact O-N 2.84Å; F471-S474 PolarHBondContact O-OG 3.19Å; D472-S474 VanDerWaalsContact C-N 3.25Å; D472-S474 PolarHBondContact O-N 2.78Å; S474-L476 VanDerWaalsContact C-N 3.3Å; S474-L476 PolarHBondContact O-N 3.02Å; S474-T477 PolarHBondContact O-N 3.48Å; S474-T477 PolarHBondContact O-OG1 2.84Å
475L78.9Confident83.3Confident3 Ų349.7 Ų49.72%0.01626%0.262CS..Hα-helixtrans-63.6-37.1-179.6-70.8169.2000111.7F471 D472 T477 L478 F481 P573F471-L475 HydrophobicContact CB-CD1 3.82Å; F471-L475 HydrophobicContact CB-CG 4.28Å; F471-L475 WeakPolarHBondContact O-CG 3.25Å; F471-L475 PolarHBondContact O-N 3.49Å; D472-L475 PolarHBondContact O-N 2.97Å; D472-L475 VanDerWaalsContact O-N 3.17Å; L475-T477 VanDerWaalsContact C-N 3.25Å; L475-T477 PolarHBondContact O-N 3.45Å; L475-L478 PolarHBondContact O-N 3.24Å; L475-L478 VanDerWaalsContact O-N 3.16Å; L475-F481 HydrophobicContact CB-CB 4.36Å; L475-F481 HydrophobicContact CD2-CB 4.18Å; L475-F481 HydrophobicContact CD2-CD1 4.4Å; L475-F481 HydrophobicContact CD2-CG 4.25Å; L475-F481 CarbonylContact O-C 3.52Å; L475-F481 WeakPolarHBondContact O-CB 3.44Å; L475-P573 HydrophobicContact CD2-CB 3.75Å; L475-P573 HydrophobicContact CD2-CG 3.47Å; L475-P573 VanDerWaalsContact CD2-CG 3.47Å
476L78.1Confident83.4Confident53 Ų5349.8 Ų49.828%0.27726%0.262SS..Hα-helixtrans-63-26.4177.5-73.9173.1000113.9D472 S474 L478 T483 L504D472-L476 WeakPolarHBondContact O-CB 3.39Å; D472-L476 WeakPolarHBondContact O-CG 3.4Å; D472-L476 PolarHBondContact O-N 3.02Å; S474-L476 VanDerWaalsContact C-N 3.3Å; S474-L476 PolarHBondContact O-N 3.02Å; L476-L478 VanDerWaalsContact C-N 3.35Å; L476-T483 WeakPolarHBondContact CD2-OG1 3.29Å; L476-L504 HydrophobicContact CD1-CD2 4.28Å
477T78.9Confident83.3Confident115 Ų11554.1 Ų54.171%0.70629%0.285SS*.Hα-helixtrans-77.7-17.6176.464.40000113.9E473 S474 L475E473-T477 WeakPolarHBondContact O-CG2 3.5Å; S474-T477 PolarHBondContact O-N 3.48Å; S474-T477 PolarHBondContact O-OG1 2.84Å; L475-T477 VanDerWaalsContact C-N 3.25Å; L475-T477 PolarHBondContact O-N 3.45Å
478L79.2Confident83.2Confident69 Ų6954.1 Ų54.136%0.36129%0.285SS..SBendtrans-88.9122.6-179.7-59.3174.9000110.1L475 L476 N480 F481 K482 P573L475-L478 PolarHBondContact O-N 3.24Å; L475-L478 VanDerWaalsContact O-N 3.16Å; L476-L478 VanDerWaalsContact C-N 3.35Å; L478-N480 PolarHBondContact O-N 2.89Å; L478-N480 VanDerWaalsContact O-N 3.09Å; L478-F481 HydrophobicContact CB-CB 4.23Å; L478-F481 HydrophobicContact CB-CD2 3.87Å; L478-F481 HydrophobicContact CD1-CD2 3.89Å; L478-F481 HydrophobicContact CD1-CE2 4.46Å; L478-F481 CarbonylContact O-C 3.49Å; L478-F481 PolarHBondContact O-N 2.94Å; L478-K482 PolarHBondContact O-N 2.9Å; L478-P573 HydrophobicContact CD1-CB 4.03Å; L478-P573 HydrophobicContact CD1-CG 4.23Å
479S75.8Confident83.3Confident97 Ų9754 Ų5468%0.67828%0.284SS*.THydrogen-bonded Turntrans-53.7-33.6179.852.70000113.8F481 R594S479-F481 VanDerWaalsContact C-N 3.34Å; S479-R594 PolarHBondContact O-NH2 2.79Å
480N77.3Confident83.4Confident108 Ų10852.6 Ų52.658%0.57828%0.28SS*.THydrogen-bonded Turntrans-82.8-2.9178.3-68.8-6.4000114.4L478 R594L478-N480 PolarHBondContact O-N 2.89Å; L478-N480 VanDerWaalsContact O-N 3.09Å; N480-R594 PolarHBondContact O-NH1 3.28Å
481F81.2Confident83.4Confident26 Ų2654.4 Ų54.411%0.11429%0.288CS..THydrogen-bonded Turntrans-131.9-11.2180-61.4-84.8000114.7L475 L478 S479 P573 S591L475-F481 HydrophobicContact CB-CB 4.36Å; L475-F481 HydrophobicContact CD2-CB 4.18Å; L475-F481 HydrophobicContact CD2-CD1 4.4Å; L475-F481 HydrophobicContact CD2-CG 4.25Å; L475-F481 CarbonylContact O-C 3.52Å; L475-F481 WeakPolarHBondContact O-CB 3.44Å; L478-F481 HydrophobicContact CB-CB 4.23Å; L478-F481 HydrophobicContact CB-CD2 3.87Å; L478-F481 HydrophobicContact CD1-CD2 3.89Å; L478-F481 HydrophobicContact CD1-CE2 4.46Å; L478-F481 CarbonylContact O-C 3.49Å; L478-F481 PolarHBondContact O-N 2.94Å; S479-F481 VanDerWaalsContact C-N 3.34Å; F481-P573 HydrophobicContact CD1-CG 4.11Å; F481-P573 HydrophobicContact CD2-CG 3.93Å; F481-P573 HydrophobicContact CE1-CG 3.86Å; F481-P573 HydrophobicContact CE2-CG 3.69Å; F481-P573 HydrophobicContact CG-CG 4.14Å; F481-P573 HydrophobicContact CZ-CG 3.65Å; F481-S591 PolarHBondContact O-OG 2.94Å
482K82.7Confident83.6Confident127 Ų12755.8 Ų55.855%0.55230%0.298SS*.SBendtrans-46.7137.9168.7-179.7-177.7178-177.10111.3L478 R594L478-K482 PolarHBondContact O-N 2.9Å; K482-R594 VanDerWaalsContact O-CZ 3.26Å; K482-R594 PolarHBondContact O-NE 2.89Å; K482-R594 PolarHBondContact O-NH2 3.27Å
483T86.8Confident84.2Confident8 Ų857.6 Ų57.65%0.04931%0.305CS..  trans-45.2141.9179.2-43.80000113.1L476 H485 Q503 C505 N593L476-T483 WeakPolarHBondContact CD2-OG1 3.29Å; T483-H485 WeakPolarHBondContact CG2-CE1 3.45Å; T483-H485 WeakPolarHBondContact CG2-NE2 3.15Å; T483-Q503 PolarHBondContact OG1-O 3.44Å; T483-C505 VanDerWaalsContact CG2-C 3.48Å; T483-C505 VanDerWaalsContact CG2-O 3.3Å; T483-C505 WeakPolarHBondContact CG2-O 3.26Å; T483-N593 WeakPolarHBondContact CA-O 3.47Å; T483-N593 HydrophobicContact CG2-CB 4.3Å; T483-N593 WeakPolarHBondContact CG2-O 3.43Å; T483-N593 PolarHBondContact OG1-ND2 3.14Å
484Q88.2Confident84.8Confident59 Ų5959 Ų5928%0.27631%0.309SS..  trans-124.8111.5176.8-67.3-69.1-94.100109.6P506 K546 W552 N593 R594Q484-P506 WeakPolarHBondContact O-CB 3.31Å; Q484-K546 HydrophobicContact CB-CB 4.17Å; Q484-K546 HydrophobicContact CB-CG 3.89Å; Q484-K546 HydrophobicContact CG-CG 4.09Å; Q484-W552 WeakPolarHBondContact O-CH2 3.19Å; Q484-W552 WeakPolarHBondContact O-CZ2 3.42Å; Q484-N593 PolarHBondContact N-O 3.19Å; Q484-R594 HydrophobicContact CB-CG 4.23Å; Q484-R594 HydrophobicContact CG-CG 3.92Å
485H91.3Very high85.3Confident56 Ų5660.9 Ų60.926%0.25931%0.311SS..  trans-91.1140-179.5-61.994000111.2T483 E501 C502 C505 T508T483-H485 WeakPolarHBondContact CG2-CE1 3.45Å; T483-H485 WeakPolarHBondContact CG2-NE2 3.15Å; H485-E501 IonicContact ND1-OE2 3.83Å; H485-C502 PolarHBondContact CE1-O 2.93Å; H485-C502 PolarHBondContact NE2-O 3.27Å; H485-C505 PolarHBondContact NE2-O 3.08Å; H485-T508 HydrophobicContact CB-CG2 3.67Å
486P89.8Confident85.4Confident4 Ų462.2 Ų62.23%0.02632%0.323CS..  trans-74.4159.7165.132.1-28.9000110.2W488 F490 P506 W552P486-W488 HydrophobicContact CB-CD2 3.83Å; P486-W488 HydrophobicContact CB-CG 4.13Å; P486-W488 HydrophobicContact CB-CH2 4.38Å; P486-W488 HydrophobicContact CB-CZ2 3.68Å; P486-W488 HydrophobicContact CG-CD2 3.95Å; P486-W488 HydrophobicContact CG-CE3 4.15Å; P486-W488 HydrophobicContact CG-CH2 3.89Å; P486-W488 HydrophobicContact CG-CZ2 3.7Å; P486-W488 HydrophobicContact CG-CZ3 4.13Å; P486-W488 PolarHBondContact O-N 2.78Å; P486-F490 HydrophobicContact CG-CE2 3.71Å; P486-P506 WeakPolarHBondContact CD-O 3.16Å; P486-W552 HydrophobicContact CB-CZ2 4.44Å
487N88.8Confident85.6Confident94 Ų9465.3 Ų65.350%0.50335%0.346SS..SBendtrans-87.421.6178.560.9-25.9000113.2H495N487-H495 VanDerWaalsContact CG-CE1 3.49Å; N487-H495 PolarHBondContact ND2-ND1 2.85Å; N487-H495 PolarHBondContact O-ND1 3.36Å; N487-H495 PolarHBondContact OD1-CE1 3.34Å; N487-H495 PolarHBondContact OD1-ND1 2.63Å
488W89.8Confident86Confident1 Ų165.1 Ų65.10%0.00434%0.337CS..BIsolated β-bridgetrans-129.6164.5178.548.1-106.5000111P486 F490 K494 H495 T508 F596 I600 T604P486-W488 HydrophobicContact CB-CD2 3.83Å; P486-W488 HydrophobicContact CB-CG 4.13Å; P486-W488 HydrophobicContact CB-CH2 4.38Å; P486-W488 HydrophobicContact CB-CZ2 3.68Å; P486-W488 HydrophobicContact CG-CD2 3.95Å; P486-W488 HydrophobicContact CG-CE3 4.15Å; P486-W488 HydrophobicContact CG-CH2 3.89Å; P486-W488 HydrophobicContact CG-CZ2 3.7Å; P486-W488 HydrophobicContact CG-CZ3 4.13Å; P486-W488 PolarHBondContact O-N 2.78Å; W488-F490 HydrophobicContact CE3-CD2 4.07Å; W488-F490 HydrophobicContact CE3-CE2 4.3Å; W488-F490 HydrophobicContact CH2-CD2 4.14Å; W488-F490 AromaticContact CH2-CE2 3.7Å; W488-F490 HydrophobicContact CH2-CE2 3.7Å; W488-F490 HydrophobicContact CH2-CZ 4.01Å; W488-F490 AromaticContact CZ3-CD2 3.41Å; W488-F490 HydrophobicContact CZ3-CD2 3.41Å; W488-F490 VanDerWaalsContact CZ3-CD2 3.41Å; W488-F490 AromaticContact CZ3-CE2 3.46Å; W488-F490 HydrophobicContact CZ3-CE2 3.46Å; W488-F490 VanDerWaalsContact CZ3-CE2 3.46Å; W488-F490 HydrophobicContact CZ3-CG 4.03Å; W488-F490 HydrophobicContact CZ3-CZ 4.1Å; W488-K494 CarbonylContact C-O 3.04Å; W488-K494 WeakPolarHBondContact CA-O 3.12Å; W488-K494 WeakPolarHBondContact CB-O 3.25Å; W488-H495 AromaticContact CD1-CE1 3.81Å; W488-T508 WeakPolarHBondContact O-CB 3.09Å; W488-T508 PolarHBondContact O-OG1 3.23Å; W488-F596 HydrophobicContact CH2-CE1 4.27Å; W488-F596 HydrophobicContact CH2-CE2 4.02Å; W488-F596 AromaticContact CH2-CZ 3.86Å; W488-F596 HydrophobicContact CH2-CZ 3.86Å; W488-F596 HydrophobicContact CZ2-CE1 4.09Å; W488-F596 HydrophobicContact CZ2-CE2 4.2Å; W488-F596 AromaticContact CZ2-CZ 3.64Å; W488-F596 HydrophobicContact CZ2-CZ 3.64Å; W488-I600 HydrophobicContact CH2-CG2 4Å; W488-I600 HydrophobicContact CZ3-CG2 4.07Å; W488-T604 HydrophobicContact CD2-CG2 3.75Å; W488-T604 HydrophobicContact CE3-CG2 3.92Å; W488-T604 HydrophobicContact CG-CG2 4.44Å; W488-T604 HydrophobicContact CH2-CG2 3.9Å; W488-T604 HydrophobicContact CZ2-CG2 3.68Å; W488-T604 HydrophobicContact CZ3-CG2 3.98Å
489C91.3Very high86.5Confident0 Ų065.5 Ų65.50%033%0.333CS..  trans-93.7134.8-177.81730000112.6H491 F493 K494 T508 H510C489-H491 VanDerWaalsContact C-N 3.26Å; C489-H491 PolarHBondContact O-N 3.14Å; C489-H491 PolarHBondContact SG-N 3.04Å; C489-H491 VanDerWaalsContact SG-N 3.37Å; C489-F493 WeakPolarHBondContact O-CA 3.34Å; C489-F493 PolarHBondContact O-N 2.87Å; C489-K494 PolarHBondContact N-O 2.81Å; C489-T508 CarbonylContact C-O 3.59Å; C489-T508 WeakPolarHBondContact CA-O 3.36Å; C489-H510 PolarHBondContact SG-N 3.12Å
490F89.7Confident87.2Confident24 Ų2462.1 Ų62.111%0.10531%0.308CS..THydrogen-bonded Turntrans-69.1-19178.1-85.6-121.9000113.8P486 W488 P506 T507 T508 Y509 F596 I600P486-F490 HydrophobicContact CG-CE2 3.71Å; W488-F490 HydrophobicContact CE3-CD2 4.07Å; W488-F490 HydrophobicContact CE3-CE2 4.3Å; W488-F490 HydrophobicContact CH2-CD2 4.14Å; W488-F490 AromaticContact CH2-CE2 3.7Å; W488-F490 HydrophobicContact CH2-CE2 3.7Å; W488-F490 HydrophobicContact CH2-CZ 4.01Å; W488-F490 AromaticContact CZ3-CD2 3.41Å; W488-F490 HydrophobicContact CZ3-CD2 3.41Å; W488-F490 VanDerWaalsContact CZ3-CD2 3.41Å; W488-F490 AromaticContact CZ3-CE2 3.46Å; W488-F490 HydrophobicContact CZ3-CE2 3.46Å; W488-F490 VanDerWaalsContact CZ3-CE2 3.46Å; W488-F490 HydrophobicContact CZ3-CG 4.03Å; W488-F490 HydrophobicContact CZ3-CZ 4.1Å; F490-P506 VanDerWaalsContact CE2-O 3.25Å; F490-P506 WeakPolarHBondContact CE2-O 3.49Å; F490-P506 HydrophobicContact CZ-CB 4.41Å; F490-T507 HydrophobicContact CB-CG2 4.35Å; F490-T507 HydrophobicContact CD1-CG2 4.17Å; F490-T507 HydrophobicContact CD2-CG2 4.48Å; F490-T507 HydrophobicContact CG-CG2 4.09Å; F490-T508 VanDerWaalsContact CD2-N 3.32Å; F490-T508 WeakPolarHBondContact CD2-OG1 3.45Å; F490-T508 PolarHBondContact N-O 2.96Å; F490-Y509 HydrophobicContact CB-CD1 4.25Å; F490-Y509 HydrophobicContact CB-CE1 3.72Å; F490-F596 HydrophobicContact CE1-CB 4.24Å; F490-F596 HydrophobicContact CE1-CG 4.5Å; F490-F596 HydrophobicContact CZ-CB 4.1Å; F490-F596 HydrophobicContact CZ-CD1 4.27Å; F490-F596 HydrophobicContact CZ-CG 4.08Å; F490-I600 HydrophobicContact CD1-CD1 4.04Å; F490-I600 HydrophobicContact CD1-CG2 3.79Å; F490-I600 HydrophobicContact CE1-CD1 3.92Å; F490-I600 HydrophobicContact CE1-CG2 3.82Å; F490-I600 HydrophobicContact CG-CG2 4.38Å; F490-I600 HydrophobicContact CZ-CG2 4.43Å
491H87.9Confident87.9Confident101 Ų10160.4 Ų60.447%0.46830%0.296SS..THydrogen-bonded Turntrans-89.5-35177.6174.390.6000112.9C489 Y509 C513C489-H491 VanDerWaalsContact C-N 3.26Å; C489-H491 PolarHBondContact O-N 3.14Å; C489-H491 PolarHBondContact SG-N 3.04Å; C489-H491 VanDerWaalsContact SG-N 3.37Å; H491-Y509 HydrophobicContact CB-CD1 3.87Å; H491-Y509 HydrophobicContact CB-CE1 4.01Å; H491-C513 HydrophobicContact CB-CB 4.29Å
492C90.8Very high88.4Confident31 Ų3159.2 Ų59.221%0.20929%0.291CS..THydrogen-bonded Turntrans-128.24.5-173.174.60000115.7K494 H510 C513C492-K494 WeakPolarHBondContact O-CG 3.38Å; C492-K494 PolarHBondContact O-N 3.49Å; C492-H510 PolarHBondContact SG-CE1 2.96Å; C492-H510 PolarHBondContact SG-ND1 3.44Å; C492-H510 PolarHBondContact SG-NE2 3.18Å; C492-C513 VanDerWaalsContact SG-SG 3.62Å
493F89.2Confident88.7Confident55 Ų5556.8 Ų56.824%0.24128%0.281CS..  trans56.10.7174.9-51.4-77.4000117.1C489 I600 Q603 T604C489-F493 WeakPolarHBondContact O-CA 3.34Å; C489-F493 PolarHBondContact O-N 2.87Å; F493-I600 HydrophobicContact CE1-CG2 4.04Å; F493-Q603 HydrophobicContact CB-CB 4.26Å; F493-Q603 HydrophobicContact CD1-CB 3.96Å; F493-Q603 HydrophobicContact CD2-CB 4.3Å; F493-Q603 VanDerWaalsContact CD2-OE1 3.22Å; F493-Q603 HydrophobicContact CE1-CB 4.42Å; F493-Q603 VanDerWaalsContact CE2-OE1 3.31Å; F493-Q603 HydrophobicContact CG-CB 3.88Å; F493-T604 HydrophobicContact CB-CG2 4.49Å; F493-T604 HydrophobicContact CD1-CG2 3.84Å
494K88.2Confident88.8Confident146 Ų14657.9 Ų57.964%0.63529%0.287SS*.  trans-85160.2177.8-68.8159.8-171.7174.60111.5W488 C489 C492 H510W488-K494 CarbonylContact C-O 3.04Å; W488-K494 WeakPolarHBondContact CA-O 3.12Å; W488-K494 WeakPolarHBondContact CB-O 3.25Å; C489-K494 PolarHBondContact N-O 2.81Å; C492-K494 WeakPolarHBondContact O-CG 3.38Å; C492-K494 PolarHBondContact O-N 3.49Å; K494-H510 WeakPolarHBondContact CB-NE2 3.34Å; K494-H510 PolarHBondContact O-NE2 2.76Å
495H87.3Confident88.9Confident101 Ų10155.9 Ų55.947%0.46828%0.279SS..BIsolated β-bridgetrans-89.2136.8172.1-64.7-73.4000111N487 W488 S605N487-H495 VanDerWaalsContact CG-CE1 3.49Å; N487-H495 PolarHBondContact ND2-ND1 2.85Å; N487-H495 PolarHBondContact O-ND1 3.36Å; N487-H495 PolarHBondContact OD1-CE1 3.34Å; N487-H495 PolarHBondContact OD1-ND1 2.63Å; W488-H495 AromaticContact CD1-CE1 3.81Å; H495-S605 PolarHBondContact CE1-OG 2.91Å; H495-S605 VanDerWaalsContact CE1-OG 3.29Å; H495-S605 PolarHBondContact NE2-OG 2.77Å; H495-S605 VanDerWaalsContact NE2-OG 3.17Å
496A81Confident89Confident32 Ų3253.2 Ų53.226%0.26427%0.267SS..  trans-147.1157166.100000110.8R499 H510A496-R499 PolarHBondContact O-NH1 2.95Å; A496-H510 VanDerWaalsContact CB-CD2 3.4Å; A496-H510 WeakPolarHBondContact CB-CD2 3.5Å
497P81.8Confident89.1Confident118 Ų11853.7 Ų53.777%0.76627%0.27SS*.SBendtrans-68.3-43.6-178.626-33.4000112.4R499P497-R499 PolarHBondContact O-NH1 2.87Å
498E88.3Confident89.2Confident111 Ų11149.2 Ų49.252%0.51925%0.246SC..  trans-88.1123.3-177.3-57.7-158.4-176.600111.5K511E498-K511 HydrophobicContact CB-CD 4.43Å; E498-K511 VanDerWaalsContact OE2-CD 3.29Å; E498-K511 WeakPolarHBondContact OE2-CD 3.42Å; E498-K511 WeakPolarHBondContact OE2-CE 3.35Å; E498-K511 IonicContact OE2-NZ 2.77Å; E498-K511 PolarHBondContact OE2-NZ 2.99Å
499R89.1Confident89.4Confident76 Ų7650.3 Ų50.329%0.28725%0.25SC..  trans-138150-178.6-67.2179.4-53-62.9-15.9111.4A496 P497 E501 Y509A496-R499 PolarHBondContact O-NH1 2.95Å; P497-R499 PolarHBondContact O-NH1 2.87Å; R499-E501 HydrophobicContact CB-CG 3.91Å; R499-E501 IonicContact CZ-OE1 3.34Å; R499-E501 VanDerWaalsContact CZ-OE1 3.22Å; R499-E501 IonicContact NE-OE1 3.01Å; R499-E501 PolarHBondContact NE-OE1 3.36Å; R499-E501 IonicContact NH2-OE1 3.89Å; R499-E501 PolarHBondContact NH2-OE1 3.05Å; R499-Y509 CarbonylContact C-O 3.48Å; R499-Y509 WeakPolarHBondContact CA-O 3.34Å; R499-Y509 WeakPolarHBondContact CB-O 3.42Å
500I90.8Very high89.4Confident27 Ų2751.2 Ų51.214%0.13825%0.254CS..EExtended strand (participates in β ladder)trans-102.3118.6165.2-55.3-175.2000106T508 Y509 K511 F514 F526I500-T508 WeakPolarHBondContact O-CA 3.27Å; I500-Y509 PolarHBondContact N-O 3.48Å; I500-Y509 PolarHBondContact O-N 2.91Å; I500-K511 HydrophobicContact CD1-CG 4.29Å; I500-K511 HydrophobicContact CG1-CG 4.06Å; I500-F514 HydrophobicContact CD1-CB 3.78Å; I500-F514 HydrophobicContact CD1-CD1 3.81Å; I500-F514 HydrophobicContact CD1-CG 3.79Å; I500-F526 HydrophobicContact CG2-CB 3.55Å; I500-F526 HydrophobicContact CG2-CD1 3.7Å; I500-F526 HydrophobicContact CG2-CD2 3.93Å; I500-F526 HydrophobicContact CG2-CE1 4.39Å; I500-F526 HydrophobicContact CG2-CG 3.44Å; I500-F526 VanDerWaalsContact CG2-CG 3.44Å
501E92.6Very high89.4Confident72 Ų7255.6 Ų55.634%0.33627%0.273SS..EExtended strand (participates in β ladder)trans-116122.4-165.2-51.3-16514600110.3H485 R499 Q503 T508H485-E501 IonicContact ND1-OE2 3.83Å; R499-E501 HydrophobicContact CB-CG 3.91Å; R499-E501 IonicContact CZ-OE1 3.34Å; R499-E501 VanDerWaalsContact CZ-OE1 3.22Å; R499-E501 IonicContact NE-OE1 3.01Å; R499-E501 PolarHBondContact NE-OE1 3.36Å; R499-E501 IonicContact NH2-OE1 3.89Å; R499-E501 PolarHBondContact NH2-OE1 3.05Å; E501-Q503 PolarHBondContact O-N 3.01Å; E501-T508 HydrophobicContact CB-CG2 4.3Å; E501-T508 HydrophobicContact CG-CG2 4Å
502C92.1Very high89.4Confident0 Ų058.1 Ų58.10%029%0.29CS..BIsolated β-bridgetrans-69.7130.4-174.6-179.60000111.1H485 L504 C505 T507 F526 C528H485-C502 PolarHBondContact CE1-O 2.93Å; H485-C502 PolarHBondContact NE2-O 3.27Å; C502-L504 VanDerWaalsContact C-N 3.29Å; C502-L504 PolarHBondContact O-N 3.32Å; C502-C505 VanDerWaalsContact SG-SG 3.61Å; C502-T507 VanDerWaalsContact CB-O 3.27Å; C502-T507 WeakPolarHBondContact CB-O 3.41Å; C502-T507 PolarHBondContact N-O 3.35Å; C502-F526 HydrophobicContact CB-CD1 4.02Å; C502-F526 HydrophobicContact CB-CE1 4.23Å; C502-C528 HydrophobicContact CB-CB 4.27Å; C502-C528 PolarHBondContact SG-N 2.72Å; C502-C528 VanDerWaalsContact SG-N 3.37Å; C502-C528 VanDerWaalsContact SG-SG 3.62Å
503Q88.7Confident89.5Confident76 Ų7657.8 Ų57.836%0.35529%0.288SS..SBendtrans-68.4-28.6-176-62.1-164.5-12.200113.2T483 E501 F526T483-Q503 PolarHBondContact OG1-O 3.44Å; E501-Q503 PolarHBondContact O-N 3.01Å; Q503-F526 PolarHBondContact N-O 2.76Å
504L88Confident89.4Confident31 Ų3157.5 Ų57.516%0.16229%0.287CS..SBendtrans-99.8-11.2-170.6-53.2-173.7000115D472 L476 C502 I527 C531 N593D472-L504 HydrophobicContact CB-CD2 4Å; L476-L504 HydrophobicContact CD1-CD2 4.28Å; C502-L504 VanDerWaalsContact C-N 3.29Å; C502-L504 PolarHBondContact O-N 3.32Å; L504-I527 HydrophobicContact CD1-CD1 4.46Å; L504-I527 HydrophobicContact CD1-CG2 4.24Å; L504-C531 HydrophobicContact CB-CB 4.19Å; L504-C531 HydrophobicContact CD1-CB 4.34Å; L504-N593 PolarHBondContact O-ND2 3.14Å; L504-N593 VanDerWaalsContact O-ND2 3.15Å
505C90.4Very high89.3Confident17 Ų1755.6 Ų55.612%0.11528%0.28CS..SBendtrans-155.2170179.873.50000111.8T483 H485 C502 T507 C531T483-C505 VanDerWaalsContact CG2-C 3.48Å; T483-C505 VanDerWaalsContact CG2-O 3.3Å; T483-C505 WeakPolarHBondContact CG2-O 3.26Å; H485-C505 PolarHBondContact NE2-O 3.08Å; C502-C505 VanDerWaalsContact SG-SG 3.61Å; C505-T507 PolarHBondContact O-N 3.33Å; C505-T507 VanDerWaalsContact SG-CB 3.57Å; C505-T507 PolarHBondContact SG-N 3.35Å; C505-T507 PolarHBondContact SG-OG1 3.4Å; C505-C531 VanDerWaalsContact CB-SG 3.6Å; C505-C531 PolarHBondContact SG-SG 2.92Å
506P92.3Very high89.1Confident1 Ų156.3 Ų56.31%0.00629%0.294CS..SBendtrans-62-2.1177.8-27.238.5000116.7Q484 P486 F490 T508 W552 V595 F596Q484-P506 WeakPolarHBondContact O-CB 3.31Å; P486-P506 WeakPolarHBondContact CD-O 3.16Å; F490-P506 VanDerWaalsContact CE2-O 3.25Å; F490-P506 WeakPolarHBondContact CE2-O 3.49Å; F490-P506 HydrophobicContact CZ-CB 4.41Å; P506-T508 PolarHBondContact O-N 3.27Å; P506-W552 HydrophobicContact CB-CH2 3.84Å; P506-W552 HydrophobicContact CG-CH2 3.8Å; P506-W552 HydrophobicContact CG-CZ3 4.38Å; P506-V595 WeakPolarHBondContact CD-O 3.41Å; P506-V595 WeakPolarHBondContact CG-O 3.04Å; P506-F596 HydrophobicContact CB-CD1 3.93Å; P506-F596 HydrophobicContact CG-CD1 4.28Å
507T92.2Very high89.2Confident13 Ų1357.8 Ų57.88%0.0830%0.302CS..  trans-59.6129.1-175.7-590000111.6F490 C502 C505 Y509 C528F490-T507 HydrophobicContact CB-CG2 4.35Å; F490-T507 HydrophobicContact CD1-CG2 4.17Å; F490-T507 HydrophobicContact CD2-CG2 4.48Å; F490-T507 HydrophobicContact CG-CG2 4.09Å; C502-T507 VanDerWaalsContact CB-O 3.27Å; C502-T507 WeakPolarHBondContact CB-O 3.41Å; C502-T507 PolarHBondContact N-O 3.35Å; C505-T507 PolarHBondContact O-N 3.33Å; C505-T507 VanDerWaalsContact SG-CB 3.57Å; C505-T507 PolarHBondContact SG-N 3.35Å; C505-T507 PolarHBondContact SG-OG1 3.4Å; T507-Y509 HydrophobicContact CG2-CD2 4.27Å; T507-Y509 HydrophobicContact CG2-CE1 4.41Å; T507-Y509 HydrophobicContact CG2-CE2 3.53Å; T507-C528 HydrophobicContact CG2-CB 3.83Å
508T92.7Very high89.3Confident0 Ų053.9 Ų53.90%028%0.275CS..EExtended strand (participates in β ladder)trans-133.5136.4179.737.90000110.6H485 W488 C489 F490 I500 E501 P506H485-T508 HydrophobicContact CB-CG2 3.67Å; W488-T508 WeakPolarHBondContact O-CB 3.09Å; W488-T508 PolarHBondContact O-OG1 3.23Å; C489-T508 CarbonylContact C-O 3.59Å; C489-T508 WeakPolarHBondContact CA-O 3.36Å; F490-T508 VanDerWaalsContact CD2-N 3.32Å; F490-T508 WeakPolarHBondContact CD2-OG1 3.45Å; F490-T508 PolarHBondContact N-O 2.96Å; I500-T508 WeakPolarHBondContact O-CA 3.27Å; E501-T508 HydrophobicContact CB-CG2 4.3Å; E501-T508 HydrophobicContact CG-CG2 4Å; P506-T508 PolarHBondContact O-N 3.27Å
509Y92.8Very high89.1Confident24 Ų2448.8 Ų48.89%0.09425%0.252CS..EExtended strand (participates in β ladder)trans-121.9154.6168.9-60.4-66000110F490 H491 R499 I500 T507 F514 L518 F526 C528F490-Y509 HydrophobicContact CB-CD1 4.25Å; F490-Y509 HydrophobicContact CB-CE1 3.72Å; H491-Y509 HydrophobicContact CB-CD1 3.87Å; H491-Y509 HydrophobicContact CB-CE1 4.01Å; R499-Y509 CarbonylContact C-O 3.48Å; R499-Y509 WeakPolarHBondContact CA-O 3.34Å; R499-Y509 WeakPolarHBondContact CB-O 3.42Å; I500-Y509 PolarHBondContact N-O 3.48Å; I500-Y509 PolarHBondContact O-N 2.91Å; T507-Y509 HydrophobicContact CG2-CD2 4.27Å; T507-Y509 HydrophobicContact CG2-CE1 4.41Å; T507-Y509 HydrophobicContact CG2-CE2 3.53Å; Y509-F514 HydrophobicContact CD2-CD2 4.46Å; Y509-L518 HydrophobicContact CD1-CD1 4Å; Y509-L518 HydrophobicContact CD2-CB 4.39Å; Y509-L518 HydrophobicContact CD2-CD1 4.44Å; Y509-L518 HydrophobicContact CE1-CD1 3.83Å; Y509-L518 HydrophobicContact CE2-CB 3.79Å; Y509-L518 HydrophobicContact CE2-CD1 4.27Å; Y509-L518 HydrophobicContact CG-CD1 4.31Å; Y509-F526 AromaticContact CD2-CE1 3.73Å; Y509-F526 HydrophobicContact CD2-CE1 3.73Å; Y509-F526 AromaticContact CD2-CZ 3.77Å; Y509-F526 HydrophobicContact CD2-CZ 3.77Å; Y509-F526 AromaticContact CE2-CE1 3.88Å; Y509-F526 HydrophobicContact CE2-CE1 3.88Å; Y509-F526 AromaticContact CE2-CZ 3.78Å; Y509-F526 HydrophobicContact CE2-CZ 3.78Å; Y509-C528 HydrophobicContact CE2-CB 4.5Å
510H92.5Very high88.9Confident20 Ų2048.3 Ų48.39%0.09326%0.255CS..  trans-72.3156.3159.8-55.4144.9000108.9C489 C492 K494 A496 D512 C513 F514C489-H510 PolarHBondContact SG-N 3.12Å; C492-H510 PolarHBondContact SG-CE1 2.96Å; C492-H510 PolarHBondContact SG-ND1 3.44Å; C492-H510 PolarHBondContact SG-NE2 3.18Å; K494-H510 WeakPolarHBondContact CB-NE2 3.34Å; K494-H510 PolarHBondContact O-NE2 2.76Å; A496-H510 VanDerWaalsContact CB-CD2 3.4Å; A496-H510 WeakPolarHBondContact CB-CD2 3.5Å; H510-D512 PolarHBondContact O-N 2.8Å; H510-C513 HydrophobicContact CB-CB 4.07Å; H510-C513 PolarHBondContact CE1-SG 3.08Å; H510-C513 CarbonylContact O-C 3.56Å; H510-C513 PolarHBondContact O-N 2.72Å; H510-F514 PolarHBondContact O-N 3.15Å
511K88Confident88.5Confident115 Ų11551.3 Ų51.350%0.527%0.27SS..G310 helixtrans-55.6-43.4173.6-68.8-176.6-178.4169.40111.3E498 I500 C513 F514E498-K511 HydrophobicContact CB-CD 4.43Å; E498-K511 VanDerWaalsContact OE2-CD 3.29Å; E498-K511 WeakPolarHBondContact OE2-CD 3.42Å; E498-K511 WeakPolarHBondContact OE2-CE 3.35Å; E498-K511 IonicContact OE2-NZ 2.77Å; E498-K511 PolarHBondContact OE2-NZ 2.99Å; I500-K511 HydrophobicContact CD1-CG 4.29Å; I500-K511 HydrophobicContact CG1-CG 4.06Å; K511-C513 PolarHBondContact O-N 3.44Å; K511-F514 PolarHBondContact O-N 2.86Å
512D89.7Confident87.8Confident155 Ų15551.6 Ų51.683%0.82928%0.277SS*.G310 helixtrans-76.3-9.6-179.3-34.4-60.6000113.4H510H510-D512 PolarHBondContact O-N 2.8Å
513C91.4Very high86.8Confident24 Ų2458.7 Ų58.716%0.16232%0.315CS..G310 helixtrans-108.112.9173.9-57.50000112H491 C492 H510 K511 L518H491-C513 HydrophobicContact CB-CB 4.29Å; C492-C513 VanDerWaalsContact SG-SG 3.62Å; H510-C513 HydrophobicContact CB-CB 4.07Å; H510-C513 PolarHBondContact CE1-SG 3.08Å; H510-C513 CarbonylContact O-C 3.56Å; H510-C513 PolarHBondContact O-N 2.72Å; K511-C513 PolarHBondContact O-N 3.44Å; C513-L518 WeakPolarHBondContact O-CD1 3.32Å
514F86.8Confident86.1Confident48 Ų4862.6 Ų62.621%0.21134%0.338CS..  trans-100.2112.8178.8172.5-110.6000111I500 Y509 H510 K511 L518 F526I500-F514 HydrophobicContact CD1-CB 3.78Å; I500-F514 HydrophobicContact CD1-CD1 3.81Å; I500-F514 HydrophobicContact CD1-CG 3.79Å; Y509-F514 HydrophobicContact CD2-CD2 4.46Å; H510-F514 PolarHBondContact O-N 3.15Å; K511-F514 PolarHBondContact O-N 2.86Å; F514-L518 HydrophobicContact CD2-CB 4.32Å; F514-L518 HydrophobicContact CE2-CB 4.35Å; F514-F526 HydrophobicContact CD2-CE2 4.06Å; F514-F526 HydrophobicContact CD2-CZ 4.26Å; F514-F526 HydrophobicContact CE2-CD2 4.24Å; F514-F526 AromaticContact CE2-CE2 3.42Å; F514-F526 HydrophobicContact CE2-CE2 3.42Å; F514-F526 VanDerWaalsContact CE2-CE2 3.42Å; F514-F526 AromaticContact CE2-CZ 3.96Å; F514-F526 HydrophobicContact CE2-CZ 3.96Å; F514-F526 HydrophobicContact CZ-CE2 4.06Å
515E86.8Confident85.9Confident106 Ų10666.5 Ų66.550%0.49535%0.354SS..  trans-99.2148.7165.6-65.6175.3-169.300110.6S517 L518E515-S517 WeakPolarHBondContact CB-OG 3.48Å; E515-S517 PolarHBondContact O-N 2.85Å; E515-S517 PolarHBondContact OE2-OG 3.33Å; E515-L518 HydrophobicContact CB-CD1 4.39Å; E515-L518 HydrophobicContact CB-CG 4.24Å; E515-L518 WeakPolarHBondContact O-CB 3.49Å; E515-L518 PolarHBondContact O-N 2.83Å
516P82.8Confident85.9Confident117 Ų11765.9 Ų65.976%0.7635%0.349SS*.THydrogen-bonded Turntrans-57.7-15.4171.7-25.235.2000115.1L518P516-L518 VanDerWaalsContact C-N 3.32Å
517S82.5Confident85.7Confident63 Ų6368.6 Ų68.644%0.44136%0.363SS..THydrogen-bonded Turntrans-65.5-32.117160.30000112.7E515 G519E515-S517 WeakPolarHBondContact CB-OG 3.48Å; E515-S517 PolarHBondContact O-N 2.85Å; E515-S517 PolarHBondContact OE2-OG 3.33Å; S517-G519 PolarHBondContact O-N 2.86Å
518L84.6Confident85.6Confident35 Ų3568 Ų6818%0.18336%0.359CS..SBendtrans-84-8.5-170.7-58.7177.6000113.9Y509 C513 F514 E515 P516 C528 Q529Y509-L518 HydrophobicContact CD1-CD1 4Å; Y509-L518 HydrophobicContact CD2-CB 4.39Å; Y509-L518 HydrophobicContact CD2-CD1 4.44Å; Y509-L518 HydrophobicContact CE1-CD1 3.83Å; Y509-L518 HydrophobicContact CE2-CB 3.79Å; Y509-L518 HydrophobicContact CE2-CD1 4.27Å; Y509-L518 HydrophobicContact CG-CD1 4.31Å; C513-L518 WeakPolarHBondContact O-CD1 3.32Å; F514-L518 HydrophobicContact CD2-CB 4.32Å; F514-L518 HydrophobicContact CE2-CB 4.35Å; E515-L518 HydrophobicContact CB-CD1 4.39Å; E515-L518 HydrophobicContact CB-CG 4.24Å; E515-L518 WeakPolarHBondContact O-CB 3.49Å; E515-L518 PolarHBondContact O-N 2.83Å; P516-L518 VanDerWaalsContact C-N 3.32Å; L518-C528 CarbonylContact O-C 3.47Å; L518-C528 WeakPolarHBondContact O-CA 3.49Å; L518-Q529 PolarHBondContact O-N 2.69Å
519G85Confident85.3Confident4 Ų471 Ų714%0.04137%0.374CS..EExtended strand (participates in β ladder)trans157.2-177.7176.200000113.4S517 I527S517-G519 PolarHBondContact O-N 2.86Å; G519-I527 CarbonylContact C-O 3.56Å; G519-I527 VanDerWaalsContact CA-O 3.26Å; G519-I527 WeakPolarHBondContact CA-O 3.36Å
520I83.8Confident85Confident67 Ų6772.6 Ų72.634%0.34439%0.388SS..EExtended strand (participates in β ladder)trans-107.7136.3178.8-67.8-178.3000109.9T522 F526 I527I520-T522 HydrophobicContact CG2-CG2 3.61Å; I520-F526 WeakPolarHBondContact O-CA 3.47Å; I520-F526 VanDerWaalsContact O-CD2 3.31Å; I520-F526 WeakPolarHBondContact O-CD2 3.21Å; I520-I527 PolarHBondContact N-O 2.86Å; I520-I527 PolarHBondContact O-N 3.32Å
521L83.7Confident84.8Confident90 Ų9072.2 Ų72.247%0.47139%0.388SS..EExtended strand (participates in β ladder)trans-111115.9169.5-178.965.7000108.7K525 F526L521-K525 WeakPolarHBondContact CA-O 3.32Å; L521-F526 HydrophobicContact CD1-CB 4.12Å
522T77.5Confident84.6Confident78 Ų7871.4 Ų71.448%0.47938%0.381SS..EExtended strand (participates in β ladder)trans-139.212918044.30000109.5I520 D524 K525I520-T522 HydrophobicContact CG2-CG2 3.61Å; T522-D524 VanDerWaalsContact C-N 3.32Å; T522-D524 PolarHBondContact O-N 3.17Å; T522-K525 PolarHBondContact N-O 3.49Å; T522-K525 WeakPolarHBondContact O-CA 3.24Å; T522-K525 VanDerWaalsContact O-CB 3.26Å; T522-K525 WeakPolarHBondContact O-CB 3.22Å; T522-K525 PolarHBondContact O-N 2.97Å
523D71.3Confident84.2Confident149 Ų14967 Ų6780%0.79735%0.353SS*.THydrogen-bonded Turntrans48.648.6178.6-57.6-8.2000113.5K525D523-K525 WeakPolarHBondContact O-CG 3.41Å; D523-K525 PolarHBondContact O-N 3.43Å; D523-K525 VanDerWaalsContact O-N 3.1Å
524D72.9Confident83.9Confident158 Ų15866.1 Ų66.185%0.84535%0.348SS*.THydrogen-bonded Turntrans58.712.7-172.9-59-39.4000115.7T522T522-D524 VanDerWaalsContact C-N 3.32Å; T522-D524 PolarHBondContact O-N 3.17Å
525K83.4Confident83.9Confident113 Ų11365.2 Ų65.249%0.49135%0.347SS..EExtended strand (participates in β ladder)trans-102.9115175.7-47.9-170.3-177.5174.10110.7L521 T522 D523L521-K525 WeakPolarHBondContact CA-O 3.32Å; T522-K525 PolarHBondContact N-O 3.49Å; T522-K525 WeakPolarHBondContact O-CA 3.24Å; T522-K525 VanDerWaalsContact O-CB 3.26Å; T522-K525 WeakPolarHBondContact O-CB 3.22Å; T522-K525 PolarHBondContact O-N 2.97Å; D523-K525 WeakPolarHBondContact O-CG 3.41Å; D523-K525 PolarHBondContact O-N 3.43Å; D523-K525 VanDerWaalsContact O-N 3.1Å
526F90.8Very high84Confident4 Ų461.2 Ų61.22%0.01833%0.328CS..EExtended strand (participates in β ladder)trans-92.3131.7170.2-178-120.3000111.9I500 C502 Q503 Y509 F514 I520 L521 C528I500-F526 HydrophobicContact CG2-CB 3.55Å; I500-F526 HydrophobicContact CG2-CD1 3.7Å; I500-F526 HydrophobicContact CG2-CD2 3.93Å; I500-F526 HydrophobicContact CG2-CE1 4.39Å; I500-F526 HydrophobicContact CG2-CG 3.44Å; I500-F526 VanDerWaalsContact CG2-CG 3.44Å; C502-F526 HydrophobicContact CB-CD1 4.02Å; C502-F526 HydrophobicContact CB-CE1 4.23Å; Q503-F526 PolarHBondContact N-O 2.76Å; Y509-F526 AromaticContact CD2-CE1 3.73Å; Y509-F526 HydrophobicContact CD2-CE1 3.73Å; Y509-F526 AromaticContact CD2-CZ 3.77Å; Y509-F526 HydrophobicContact CD2-CZ 3.77Å; Y509-F526 AromaticContact CE2-CE1 3.88Å; Y509-F526 HydrophobicContact CE2-CE1 3.88Å; Y509-F526 AromaticContact CE2-CZ 3.78Å; Y509-F526 HydrophobicContact CE2-CZ 3.78Å; F514-F526 HydrophobicContact CD2-CE2 4.06Å; F514-F526 HydrophobicContact CD2-CZ 4.26Å; F514-F526 HydrophobicContact CE2-CD2 4.24Å; F514-F526 AromaticContact CE2-CE2 3.42Å; F514-F526 HydrophobicContact CE2-CE2 3.42Å; F514-F526 VanDerWaalsContact CE2-CE2 3.42Å; F514-F526 AromaticContact CE2-CZ 3.96Å; F514-F526 HydrophobicContact CE2-CZ 3.96Å; F514-F526 HydrophobicContact CZ-CE2 4.06Å; I520-F526 WeakPolarHBondContact O-CA 3.47Å; I520-F526 VanDerWaalsContact O-CD2 3.31Å; I520-F526 WeakPolarHBondContact O-CD2 3.21Å; L521-F526 HydrophobicContact CD1-CB 4.12Å; F526-C528 HydrophobicContact CE1-CB 3.84Å; F526-C528 HydrophobicContact CZ-CB 3.93Å
527I89.2Confident84.3Confident57 Ų5756.7 Ų56.729%0.29230%0.298SS..EExtended strand (participates in β ladder)trans-126.4115.9168.4-57.7177.8000107.9L504 G519 I520 C531 R532L504-I527 HydrophobicContact CD1-CD1 4.46Å; L504-I527 HydrophobicContact CD1-CG2 4.24Å; G519-I527 CarbonylContact C-O 3.56Å; G519-I527 VanDerWaalsContact CA-O 3.26Å; G519-I527 WeakPolarHBondContact CA-O 3.36Å; I520-I527 PolarHBondContact N-O 2.86Å; I520-I527 PolarHBondContact O-N 3.32Å; I527-C531 HydrophobicContact CG2-CB 3.88Å; I527-R532 HydrophobicContact CG2-CB 4.34Å
528C90.5Very high84.5Confident0 Ų053.9 Ų53.90%028%0.278CS..EExtended strand (participates in β ladder)trans-66.5153.5178.873.10000111.9C502 T507 Y509 L518 F526 S530 C531 R532C502-C528 HydrophobicContact CB-CB 4.27Å; C502-C528 PolarHBondContact SG-N 2.72Å; C502-C528 VanDerWaalsContact SG-N 3.37Å; C502-C528 VanDerWaalsContact SG-SG 3.62Å; T507-C528 HydrophobicContact CG2-CB 3.83Å; Y509-C528 HydrophobicContact CE2-CB 4.5Å; L518-C528 CarbonylContact O-C 3.47Å; L518-C528 WeakPolarHBondContact O-CA 3.49Å; F526-C528 HydrophobicContact CE1-CB 3.84Å; F526-C528 HydrophobicContact CZ-CB 3.93Å; C528-S530 PolarHBondContact O-N 3.46Å; C528-C531 PolarHBondContact O-N 3.41Å; C528-R532 PolarHBondContact O-N 3.41Å
529Q86.5Confident84.5Confident64 Ų6452.5 Ų52.530%0.29927%0.27SS..Hα-helixtrans-55.9-36.2-175-178.867.9-19.400112.6L518 R532 R533L518-Q529 PolarHBondContact O-N 2.69Å; Q529-R532 PolarHBondContact O-N 3.39Å; Q529-R532 VanDerWaalsContact OE1-NH1 3.12Å; Q529-R533 WeakPolarHBondContact O-CB 3.44Å; Q529-R533 WeakPolarHBondContact O-CG 2.98Å; Q529-R533 PolarHBondContact O-N 2.71Å
530S86.4Confident84.1Confident58 Ų5852.6 Ų52.641%0.40627%0.271SS..Hα-helixtrans-61.9-47.4175.2-46.70000112.2C528 G534 V535C528-S530 PolarHBondContact O-N 3.46Å; S530-G534 WeakPolarHBondContact O-CA 3.41Å; S530-G534 PolarHBondContact O-N 3.44Å; S530-V535 PolarHBondContact O-N 2.83Å
531C87.1Confident84.2Confident12 Ų1249.8 Ų49.88%0.08126%0.256CS..Hα-helixtrans-68.6-34.1176.2-73.10000112.9L504 C505 I527 C528 G534L504-C531 HydrophobicContact CB-CB 4.19Å; L504-C531 HydrophobicContact CD1-CB 4.34Å; C505-C531 VanDerWaalsContact CB-SG 3.6Å; C505-C531 PolarHBondContact SG-SG 2.92Å; I527-C531 HydrophobicContact CG2-CB 3.88Å; C528-C531 PolarHBondContact O-N 3.41Å; C531-G534 PolarHBondContact O-N 2.76Å
532R83.7Confident84.6Confident97 Ų9745.5 Ų45.537%0.36623%0.234SC..Hα-helixtrans-63.7-55.9175.4179.8-178.1169.7-143.24.8111.4I527 C528 Q529 G534I527-R532 HydrophobicContact CG2-CB 4.34Å; C528-R532 PolarHBondContact O-N 3.41Å; Q529-R532 PolarHBondContact O-N 3.39Å; Q529-R532 VanDerWaalsContact OE1-NH1 3.12Å; R532-G534 PolarHBondContact O-N 2.79Å
533R82.3Confident85.3Confident62 Ų6241.8 Ų41.823%0.23421%0.212CC..Hα-helixtrans-56-35.6172.4-72.4-178.495-1486.8110.9L416 E420 R469 Q529L416-R533 HydrophobicContact CD2-CB 3.79Å; L416-R533 HydrophobicContact CD2-CG 4.36Å; E420-R533 IonicContact OE1-NH2 3.39Å; R469-R533 PolarHBondContact NH2-O 3.1Å; Q529-R533 WeakPolarHBondContact O-CB 3.44Å; Q529-R533 WeakPolarHBondContact O-CG 2.98Å; Q529-R533 PolarHBondContact O-N 2.71Å
534G84Confident86.4Confident6 Ų634.7 Ų34.76%0.06217%0.174CC..THydrogen-bonded Turntrans90.639.8-179.200000112.9S530 C531 R532 F536S530-G534 WeakPolarHBondContact O-CA 3.41Å; S530-G534 PolarHBondContact O-N 3.44Å; C531-G534 PolarHBondContact O-N 2.76Å; R532-G534 PolarHBondContact O-N 2.79Å; G534-F536 WeakPolarHBondContact O-CD2 3.14Å; G534-F536 VanDerWaalsContact O-CE2 3.24Å; G534-F536 WeakPolarHBondContact O-CE2 3.44Å; G534-F536 WeakPolarHBondContact O-CZ 3.29Å; G534-F536 PolarHBondContact O-N 3.25Å
535V87Confident87.4Confident30 Ų3027.2 Ų27.218%0.18213%0.134CC..  trans-66.2123.1161.8176.90000107.5L416 S530 S647L416-V535 HydrophobicContact CD1-CG2 4.16Å; S530-V535 PolarHBondContact O-N 2.83Å; V535-S647 WeakPolarHBondContact CG1-OG 3.12Å
536F88.7Confident87.8Confident21 Ų2123.4 Ų23.49%0.09212%0.117CC..  trans-126.1154.2179.8-53.8-42.9000109.9P454 R469 G534P454-F536 HydrophobicContact CB-CB 3.99Å; P454-F536 HydrophobicContact CB-CD2 3.96Å; P454-F536 HydrophobicContact CB-CG 4.42Å; P454-F536 HydrophobicContact CG-CD2 4.02Å; R469-F536 HydrophobicContact CG-CE2 3.83Å; R469-F536 HydrophobicContact CG-CZ 3.46Å; R469-F536 VanDerWaalsContact CG-CZ 3.46Å; G534-F536 WeakPolarHBondContact O-CD2 3.14Å; G534-F536 VanDerWaalsContact O-CE2 3.24Å; G534-F536 WeakPolarHBondContact O-CE2 3.44Å; G534-F536 WeakPolarHBondContact O-CZ 3.29Å; G534-F536 PolarHBondContact O-N 3.25Å
537P90.3Very high87.7Confident22 Ų2225.3 Ų25.314%0.14313%0.127CC..  trans-58.6148.9171.2-18.531.1000111.1A455 Q541 I557 F577 R592 V595A455-P537 HydrophobicContact CB-CB 4.28Å; A455-P537 VanDerWaalsContact CB-O 3.3Å; A455-P537 WeakPolarHBondContact CB-O 3.46Å; A455-P537 PolarHBondContact N-O 2.69Å; P537-Q541 VanDerWaalsContact CA-OE1 3.29Å; P537-I557 HydrophobicContact CB-CD1 3.37Å; P537-I557 HydrophobicContact CG-CD1 4.47Å; P537-F577 HydrophobicContact CG-CZ 4.48Å; P537-R592 HydrophobicContact CG-CB 4.34Å; P537-V595 HydrophobicContact CB-CG2 4.31Å; P537-V595 HydrophobicContact CG-CG2 3.58Å
538R85.4Confident87.3Confident4 Ų425.6 Ų25.62%0.01513%0.132CC..BIsolated β-bridgetrans-105.1162.3176.6-76.5172.9-79.1-139.2-8111.2E417 L451 Q541 I557 Y634 M648E417-R538 IonicContact OE1-CZ 3.13Å; E417-R538 IonicContact OE1-NH1 2.81Å; E417-R538 PolarHBondContact OE1-NH1 3.26Å; E417-R538 IonicContact OE1-NH2 3.17Å; E417-R538 PolarHBondContact OE1-NH2 2.82Å; L451-R538 WeakPolarHBondContact O-CD 3.34Å; R538-Q541 HydrophobicContact CB-CB 4.37Å; R538-Q541 VanDerWaalsContact O-CB 3.27Å; R538-Q541 WeakPolarHBondContact O-CB 3.21Å; R538-Q541 PolarHBondContact O-N 3.33Å; R538-I557 WeakPolarHBondContact O-CB 3.44Å; R538-I557 WeakPolarHBondContact O-CD1 3.24Å; R538-I557 WeakPolarHBondContact O-CG2 3.38Å; R538-Y634 PolarHBondContact NE-OH 2.96Å; R538-Y634 VanDerWaalsContact NE-OH 3.13Å; R538-M648 PolarHBondContact NH2-SD 3.47Å; R538-M648 VanDerWaalsContact NH2-SD 3.39Å
539Y84.3Confident87Confident6 Ų629.7 Ų29.72%0.02418%0.175CC..THydrogen-bonded Turntrans-68.1157.9166.8-62.5-70000110D450 T453 A455 G456 Q541 I557 I558 H559 F577D450-Y539 PolarHBondContact O-N 3.05Å; D450-Y539 WeakPolarHBondContact OD1-CB 3.18Å; T453-Y539 HydrophobicContact CG2-CE2 4.1Å; A455-Y539 HydrophobicContact CB-CD1 4.31Å; A455-Y539 HydrophobicContact CB-CE1 4.18Å; G456-Y539 PolarHBondContact N-OH 2.97Å; Y539-Q541 PolarHBondContact O-N 3.25Å; Y539-I557 HydrophobicContact CD1-CG2 3.81Å; Y539-I557 HydrophobicContact CE1-CG2 4.4Å; Y539-I558 WeakPolarHBondContact CD1-O 3.49Å; Y539-H559 HydrophobicContact CD1-CB 4.13Å; Y539-H559 AromaticContact CD1-CD2 3.98Å; Y539-H559 AromaticContact CD2-CD2 3.57Å; Y539-H559 HydrophobicContact CE1-CB 4.48Å; Y539-H559 AromaticContact CE1-CD2 3.88Å; Y539-H559 AromaticContact CE2-CD2 3.41Å; Y539-H559 VanDerWaalsContact CE2-CD2 3.41Å; Y539-H559 WeakPolarHBondContact CE2-CD2 3.46Å; Y539-H559 AromaticContact CE2-NE2 3.82Å; Y539-H559 HydrophobicContact CG-CB 4.35Å; Y539-H559 AromaticContact CG-CD2 3.83Å; Y539-H559 AromaticContact CZ-CD2 3.57Å; Y539-H559 AromaticContact CZ-NE2 3.96Å; Y539-F577 HydrophobicContact CE1-CB 4.46Å
540A77.9Confident87.1Confident7 Ų731.8 Ų31.86%0.05818%0.183CC..THydrogen-bonded Turntrans60.4-9.1-167.300000116.1L275 I542 I557 Y634L275-A540 HydrophobicContact CB-CB 4.15Å; L275-A540 HydrophobicContact CD2-CB 3.71Å; L275-A540 VanDerWaalsContact CD2-O 3.3Å; L275-A540 WeakPolarHBondContact CD2-O 3.33Å; L275-A540 WeakPolarHBondContact O-CB 3.33Å; A540-I542 PolarHBondContact O-N 2.89Å; A540-I557 WeakPolarHBondContact CA-O 3.33Å; A540-I557 PolarHBondContact N-O 2.96Å; A540-Y634 HydrophobicContact CB-CD2 3.92Å; A540-Y634 HydrophobicContact CB-CE2 4.17Å; A540-Y634 WeakPolarHBondContact O-CD2 3.39Å
541Q86.5Confident87.3Confident7 Ų733.3 Ų33.33%0.03318%0.18CC..  trans-69.1132.9-177.1-170.3-176.4-5.600111.8P537 R538 Y539 I543 I557 Y634 M648P537-Q541 VanDerWaalsContact CA-OE1 3.29Å; R538-Q541 HydrophobicContact CB-CB 4.37Å; R538-Q541 VanDerWaalsContact O-CB 3.27Å; R538-Q541 WeakPolarHBondContact O-CB 3.21Å; R538-Q541 PolarHBondContact O-N 3.33Å; Y539-Q541 PolarHBondContact O-N 3.25Å; Q541-I543 HydrophobicContact CG-CG2 4.01Å; Q541-I557 HydrophobicContact CB-CD1 4.47Å; Q541-I557 PolarHBondContact O-N 3.22Å; Q541-I557 VanDerWaalsContact O-N 3.08Å; Q541-Y634 VanDerWaalsContact CA-CE2 3.47Å; Q541-Y634 HydrophobicContact CB-CE1 4.29Å; Q541-Y634 HydrophobicContact CB-CE2 3.87Å; Q541-Y634 HydrophobicContact CG-CE1 3.98Å; Q541-Y634 HydrophobicContact CG-CE2 4.46Å; Q541-M648 HydrophobicContact CG-CE 3.99Å; Q541-M648 HydrophobicContact CG-SD 4.09Å; Q541-M648 PolarHBondContact NE2-SD 3.49Å
542I90.1Very high87.6Confident0 Ų033.8 Ų33.80%018%0.18CC..EExtended strand (participates in β ladder)trans-81128.7169.9-48.7-50.8000109.9A540 C555 E556 L582 Y598 A627 A630 H631A540-I542 PolarHBondContact O-N 2.89Å; I542-C555 WeakPolarHBondContact CA-O 3.45Å; I542-E556 HydrophobicContact CD1-CB 3.82Å; I542-E556 HydrophobicContact CD1-CG 3.99Å; I542-L582 HydrophobicContact CG2-CD1 4.24Å; I542-Y598 HydrophobicContact CG2-CD2 4Å; I542-Y598 HydrophobicContact CG2-CG 4.02Å; I542-Y598 WeakPolarHBondContact O-CB 3.44Å; I542-Y598 PolarHBondContact O-N 3.49Å; I542-A627 HydrophobicContact CG2-CB 4.49Å; I542-A630 HydrophobicContact CD1-CB 3.88Å; I542-A630 HydrophobicContact CG1-CB 4.01Å; I542-H631 HydrophobicContact CB-CB 4.15Å; I542-H631 HydrophobicContact CG1-CB 4.15Å; I542-H631 HydrophobicContact CG2-CB 4.44Å
543I92.6Very high88.1Confident1 Ų129.9 Ų29.91%0.00517%0.165CC..EExtended strand (participates in β ladder)trans-137.4170.4-175.45669.6000111.7Q541 A545 P554 C555 I557 V579 V595 F596Q541-I543 HydrophobicContact CG-CG2 4.01Å; I543-A545 HydrophobicContact CD1-CB 3.81Å; I543-P554 WeakPolarHBondContact O-CA 3.29Å; I543-C555 HydrophobicContact CD1-CB 3.86Å; I543-C555 PolarHBondContact N-O 2.82Å; I543-C555 PolarHBondContact O-N 2.99Å; I543-I557 HydrophobicContact CG1-CD1 3.9Å; I543-I557 HydrophobicContact CG1-CG1 3.71Å; I543-I557 HydrophobicContact CG2-CD1 3.97Å; I543-I557 HydrophobicContact CG2-CG1 4.48Å; I543-V579 HydrophobicContact CD1-CG1 4.46Å; I543-V595 HydrophobicContact CB-CB 4.24Å; I543-V595 HydrophobicContact CD1-CB 3.91Å; I543-V595 HydrophobicContact CD1-CG1 3.67Å; I543-V595 HydrophobicContact CG1-CB 4.04Å; I543-V595 HydrophobicContact CG1-CG1 4.17Å; I543-F596 WeakPolarHBondContact CA-O 3.14Å; I543-F596 WeakPolarHBondContact CB-O 3.45Å
544W94.4Very high88.6Confident0 Ų026.9 Ų26.90%015%0.154CC..EExtended strand (participates in β ladder)trans-97119.2163.4-72.192.5000110.4W552 W553 P554 V595 F596 Y598 S606 A607 F620 L624W544-W552 HydrophobicContact CB-CE3 4.1Å; W544-W552 HydrophobicContact CE3-CB 3.85Å; W544-W552 HydrophobicContact CZ3-CB 4.48Å; W544-W553 CarbonylContact C-O 3.53Å; W544-W553 WeakPolarHBondContact CA-O 3.38Å; W544-P554 HydrophobicContact CE3-CG 4.19Å; W544-P554 HydrophobicContact CH2-CG 3.68Å; W544-P554 HydrophobicContact CZ2-CG 4.14Å; W544-P554 HydrophobicContact CZ3-CG 3.72Å; W544-V595 VanDerWaalsContact O-CA 3.23Å; W544-V595 WeakPolarHBondContact O-CA 3.31Å; W544-F596 HydrophobicContact CB-CD1 4.37Å; W544-F596 HydrophobicContact CB-CD2 4.08Å; W544-F596 HydrophobicContact CB-CE1 3.96Å; W544-F596 HydrophobicContact CB-CE2 3.6Å; W544-F596 HydrophobicContact CB-CG 4.43Å; W544-F596 HydrophobicContact CB-CZ 3.53Å; W544-F596 AromaticContact CD1-CE2 3.45Å; W544-F596 VanDerWaalsContact CD1-CE2 3.45Å; W544-F596 HydrophobicContact CG-CD2 4.41Å; W544-F596 AromaticContact CG-CE2 3.66Å; W544-F596 HydrophobicContact CG-CE2 3.66Å; W544-F596 AromaticContact CG-CZ 3.82Å; W544-F596 HydrophobicContact CG-CZ 3.82Å; W544-F596 PolarHBondContact N-O 2.96Å; W544-F596 PolarHBondContact O-N 2.95Å; W544-Y598 AromaticContact CE2-CD2 3.97Å; W544-Y598 HydrophobicContact CZ2-CD2 4.34Å; W544-Y598 AromaticContact CZ2-CE2 3.96Å; W544-Y598 HydrophobicContact CZ2-CE2 3.96Å; W544-Y598 AromaticContact NE1-CD2 3.5Å; W544-Y598 AromaticContact NE1-CE2 3.98Å; W544-Y598 PolarHBondContact NE1-O 2.77Å; W544-S606 WeakPolarHBondContact CH2-O 3.32Å; W544-S606 WeakPolarHBondContact CZ3-O 3.32Å; W544-A607 HydrophobicContact CH2-CB 4.14Å; W544-A607 HydrophobicContact CZ2-CB 3.98Å; W544-F620 HydrophobicContact CZ3-CE2 4.3Å; W544-F620 HydrophobicContact CZ3-CZ 4.42Å; W544-L624 HydrophobicContact CH2-CD2 3.9Å
545A94.3Very high89.1Confident1 Ų126.6 Ų26.61%0.00815%0.151CC..EExtended strand (participates in β ladder)trans-99.8149.8178.300000112.7I543 W552 W553 C555 F581 I590 V595I543-A545 HydrophobicContact CD1-CB 3.81Å; A545-W552 WeakPolarHBondContact O-CA 3.47Å; A545-W553 PolarHBondContact N-O 2.86Å; A545-W553 PolarHBondContact O-N 3.45Å; A545-C555 HydrophobicContact CB-CB 4.23Å; A545-F581 HydrophobicContact CB-CZ 4.35Å; A545-I590 HydrophobicContact CB-CD1 3.8Å; A545-V595 HydrophobicContact CB-CG1 4.41Å
546K92.7Very high89.2Confident33 Ų3325.5 Ų25.514%0.14314%0.144CC..EExtended strand (participates in β ladder)trans-121.9110173.4-169.270174.677.30114Q484 F550 W552 R594Q484-K546 HydrophobicContact CB-CB 4.17Å; Q484-K546 HydrophobicContact CB-CG 3.89Å; Q484-K546 HydrophobicContact CG-CG 4.09Å; K546-F550 WeakPolarHBondContact CE-O 3.17Å; K546-F550 PolarHBondContact NZ-O 3.32Å; K546-W552 HydrophobicContact CB-CD2 3.97Å; K546-W552 HydrophobicContact CB-CE3 3.66Å; K546-W552 HydrophobicContact CB-CH2 3.68Å; K546-W552 HydrophobicContact CB-CZ2 3.99Å; K546-W552 HydrophobicContact CB-CZ3 3.52Å; K546-W552 HydrophobicContact CD-CD2 3.86Å; K546-W552 HydrophobicContact CD-CE3 4.41Å; K546-W552 HydrophobicContact CD-CG 4.05Å; K546-W552 HydrophobicContact CD-CZ2 4.31Å; K546-W552 HydrophobicContact CG-CD2 4.36Å; K546-W552 HydrophobicContact CG-CH2 4.36Å; K546-W552 HydrophobicContact CG-CZ2 4.19Å; K546-R594 HydrophobicContact CB-CB 4.5Å; K546-R594 PolarHBondContact N-O 2.79Å
547I88.7Confident89.3Confident44 Ų4424.5 Ų24.523%0.22614%0.139CC..  trans-90.4145.5162.6-60.6-177.5000109.3F550 F581 Q588I547-F550 HydrophobicContact CB-CB 4.48Å; I547-F550 HydrophobicContact CB-CD2 4.08Å; I547-F550 HydrophobicContact CG2-CD2 3.71Å; I547-F550 HydrophobicContact CG2-CE2 4.21Å; I547-F550 PolarHBondContact O-N 3.36Å; I547-F581 HydrophobicContact CD1-CE1 3.91Å; I547-F581 HydrophobicContact CD1-CE2 4.08Å; I547-F581 HydrophobicContact CD1-CZ 3.41Å; I547-F581 VanDerWaalsContact CD1-CZ 3.41Å; I547-F581 HydrophobicContact CG1-CE1 4.37Å; I547-F581 HydrophobicContact CG1-CZ 3.94Å; I547-Q588 HydrophobicContact CD1-CB 4.06Å; I547-Q588 HydrophobicContact CD1-CG 3.91Å; I547-Q588 HydrophobicContact CG1-CG 4.48Å
548P81Confident89Confident62 Ų6223.8 Ų23.840%0.40313%0.134SC..THydrogen-bonded Turntrans-58.7141.3171.2-2436000111.9F550P548-F550 WeakPolarHBondContact O-CD2 3.36Å; P548-F550 PolarHBondContact O-N 3.49Å
549G83.4Confident88.5Confident86 Ų8624 Ų2489%0.88714%0.136SC*.THydrogen-bonded Turntrans80-25.2-178.200000116
550F88.1Confident88.1Confident109 Ų10924.9 Ų24.948%0.47814%0.144SC..SBendtrans-94.6166.7177.8-64.8-91.4000112.6K546 I547 P548 I616K546-F550 WeakPolarHBondContact CE-O 3.17Å; K546-F550 PolarHBondContact NZ-O 3.32Å; I547-F550 HydrophobicContact CB-CB 4.48Å; I547-F550 HydrophobicContact CB-CD2 4.08Å; I547-F550 HydrophobicContact CG2-CD2 3.71Å; I547-F550 HydrophobicContact CG2-CE2 4.21Å; I547-F550 PolarHBondContact O-N 3.36Å; P548-F550 WeakPolarHBondContact O-CD2 3.36Å; P548-F550 PolarHBondContact O-N 3.49Å; F550-I616 HydrophobicContact CE1-CD1 4.32Å
551R90.5Very high87.4Confident89 Ų8928 Ų2834%0.33615%0.154SC..PPolyproline II helixtrans-70.8172.5166.960.8177.170.3178.95110.8W553 T610 F620R551-W553 HydrophobicContact CG-CE3 4.3Å; R551-T610 PolarHBondContact NH1-OG1 3.33Å; R551-T610 PolarHBondContact NH2-OG1 2.74Å; R551-F620 VanDerWaalsContact CD-CE2 3.45Å; R551-F620 HydrophobicContact CG-CD2 4.31Å; R551-F620 HydrophobicContact CG-CE2 4.11Å
552W93.1Very high86.4Confident23 Ų2329.2 Ų29.29%0.08716%0.161CC..EExtended strand (participates in β ladder)trans-64.2140.5163.7-69.396.7000108.9Q484 P486 P506 W544 A545 K546 R594 F596Q484-W552 WeakPolarHBondContact O-CH2 3.19Å; Q484-W552 WeakPolarHBondContact O-CZ2 3.42Å; P486-W552 HydrophobicContact CB-CZ2 4.44Å; P506-W552 HydrophobicContact CB-CH2 3.84Å; P506-W552 HydrophobicContact CG-CH2 3.8Å; P506-W552 HydrophobicContact CG-CZ3 4.38Å; W544-W552 HydrophobicContact CB-CE3 4.1Å; W544-W552 HydrophobicContact CE3-CB 3.85Å; W544-W552 HydrophobicContact CZ3-CB 4.48Å; A545-W552 WeakPolarHBondContact O-CA 3.47Å; K546-W552 HydrophobicContact CB-CD2 3.97Å; K546-W552 HydrophobicContact CB-CE3 3.66Å; K546-W552 HydrophobicContact CB-CH2 3.68Å; K546-W552 HydrophobicContact CB-CZ2 3.99Å; K546-W552 HydrophobicContact CB-CZ3 3.52Å; K546-W552 HydrophobicContact CD-CD2 3.86Å; K546-W552 HydrophobicContact CD-CE3 4.41Å; K546-W552 HydrophobicContact CD-CG 4.05Å; K546-W552 HydrophobicContact CD-CZ2 4.31Å; K546-W552 HydrophobicContact CG-CD2 4.36Å; K546-W552 HydrophobicContact CG-CH2 4.36Å; K546-W552 HydrophobicContact CG-CZ2 4.19Å; W552-R594 WeakPolarHBondContact CZ3-O 3.44Å; W552-F596 AromaticContact CD2-CE1 3.64Å; W552-F596 HydrophobicContact CD2-CE1 3.64Å; W552-F596 HydrophobicContact CD2-CZ 4.28Å; W552-F596 AromaticContact CE2-CE1 3.86Å; W552-F596 AromaticContact CE3-CD1 3.95Å; W552-F596 HydrophobicContact CE3-CD1 3.95Å; W552-F596 AromaticContact CE3-CE1 3.36Å; W552-F596 HydrophobicContact CE3-CE1 3.36Å; W552-F596 HydrophobicContact CE3-CZ 4.15Å; W552-F596 HydrophobicContact CG-CE1 4.46Å; W552-F596 AromaticContact CH2-CD1 3.75Å; W552-F596 HydrophobicContact CH2-CD1 3.75Å; W552-F596 AromaticContact CH2-CE1 3.67Å; W552-F596 HydrophobicContact CH2-CE1 3.67Å; W552-F596 HydrophobicContact CZ2-CD1 4.37Å; W552-F596 AromaticContact CZ2-CE1 3.91Å; W552-F596 HydrophobicContact CZ2-CE1 3.91Å; W552-F596 AromaticContact CZ3-CD1 3.48Å; W552-F596 HydrophobicContact CZ3-CD1 3.48Å; W552-F596 VanDerWaalsContact CZ3-CD1 3.48Å; W552-F596 AromaticContact CZ3-CE1 3.36Å; W552-F596 HydrophobicContact CZ3-CE1 3.36Å; W552-F596 HydrophobicContact CZ3-CZ 4.5Å
553W94.4Very high85.2Confident14 Ų1429.2 Ų29.25%0.05316%0.161CC..EExtended strand (participates in β ladder)trans-132.5140.2-174.6-157-78000111.4W544 A545 R551 C555 F581 L582 I616 A619 F620W544-W553 CarbonylContact C-O 3.53Å; W544-W553 WeakPolarHBondContact CA-O 3.38Å; A545-W553 PolarHBondContact N-O 2.86Å; A545-W553 PolarHBondContact O-N 3.45Å; R551-W553 HydrophobicContact CG-CE3 4.3Å; W553-C555 PolarHBondContact O-N 3.19Å; W553-F581 HydrophobicContact CB-CD1 3.95Å; W553-F581 HydrophobicContact CB-CE1 3.99Å; W553-F581 AromaticContact CD1-CD1 3.59Å; W553-F581 HydrophobicContact CD2-CD1 4.28Å; W553-F581 AromaticContact CG-CD1 3.7Å; W553-F581 HydrophobicContact CG-CD1 3.7Å; W553-F581 HydrophobicContact CG-CE1 4.24Å; W553-L582 PolarHBondContact NE1-O 2.91Å; W553-L582 VanDerWaalsContact NE1-O 3.1Å; W553-I616 HydrophobicContact CH2-CG2 3.89Å; W553-I616 WeakPolarHBondContact CH2-O 3.33Å; W553-I616 HydrophobicContact CZ3-CG2 3.71Å; W553-A619 HydrophobicContact CH2-CB 3.97Å; W553-A619 HydrophobicContact CZ2-CB 3.87Å; W553-F620 AromaticContact CD2-CD2 3.89Å; W553-F620 HydrophobicContact CD2-CD2 3.89Å; W553-F620 AromaticContact CE3-CD2 3.68Å; W553-F620 HydrophobicContact CE3-CD2 3.68Å; W553-F620 HydrophobicContact CE3-CE2 4.41Å; W553-F620 HydrophobicContact CH2-CB 3.71Å; W553-F620 HydrophobicContact CH2-CD2 4.26Å; W553-F620 HydrophobicContact CH2-CG 4.5Å; W553-F620 HydrophobicContact CZ2-CB 4.16Å; W553-F620 HydrophobicContact CZ2-CD2 4.42Å; W553-F620 HydrophobicContact CZ3-CB 3.92Å; W553-F620 AromaticContact CZ3-CD2 3.87Å; W553-F620 HydrophobicContact CZ3-CD2 3.87Å; W553-F620 HydrophobicContact CZ3-CG 4.33Å
554P94.2Very high83.7Confident0 Ų030.7 Ų30.70%017%0.17CC..EExtended strand (participates in β ladder)trans-70.8121.3173.2-16.230.8000111.8I543 W544 L582 Y598 S623 L624 A627I543-P554 WeakPolarHBondContact O-CA 3.29Å; W544-P554 HydrophobicContact CE3-CG 4.19Å; W544-P554 HydrophobicContact CH2-CG 3.68Å; W544-P554 HydrophobicContact CZ2-CG 4.14Å; W544-P554 HydrophobicContact CZ3-CG 3.72Å; P554-L582 HydrophobicContact CB-CD1 4.37Å; P554-L582 WeakPolarHBondContact O-CB 3.42Å; P554-L582 PolarHBondContact O-N 3.39Å; P554-Y598 HydrophobicContact CB-CD2 4.4Å; P554-Y598 HydrophobicContact CB-CE2 4.05Å; P554-Y598 HydrophobicContact CG-CE2 4.29Å; P554-S623 WeakPolarHBondContact CD-OG 3.38Å; P554-L624 HydrophobicContact CG-CD2 4.4Å; P554-A627 HydrophobicContact CB-CB 3.5Å; P554-A627 HydrophobicContact CG-CB 4.13Å
555C93.9Very high81.8Confident0 Ų035.1 Ų35.10%019%0.193CC..EExtended strand (participates in β ladder)trans-134151-178.7-55.10000111.9I542 I543 A545 W553 V579 H580 F581I542-C555 WeakPolarHBondContact CA-O 3.45Å; I543-C555 HydrophobicContact CD1-CB 3.86Å; I543-C555 PolarHBondContact N-O 2.82Å; I543-C555 PolarHBondContact O-N 2.99Å; A545-C555 HydrophobicContact CB-CB 4.23Å; W553-C555 PolarHBondContact O-N 3.19Å; C555-V579 HydrophobicContact CB-CB 3.96Å; C555-V579 HydrophobicContact CB-CG2 4.32Å; C555-H580 WeakPolarHBondContact CA-O 3.3Å; C555-H580 WeakPolarHBondContact CB-O 3.3Å; C555-F581 WeakPolarHBondContact SG-CD1 3.46Å; C555-F581 WeakPolarHBondContact SG-CE1 3.41Å
556E89.3Confident80Confident6 Ų640.3 Ų40.33%0.02822%0.221CC..EExtended strand (participates in β ladder)trans-87.5141.5166.5-175.6-172.9145.100110L275 I542 I558 V579 H580 L582L275-E556 HydrophobicContact CD2-CG 3.7Å; L275-E556 VanDerWaalsContact CD2-OE1 3.3Å; L275-E556 WeakPolarHBondContact CD2-OE1 3.22Å; I542-E556 HydrophobicContact CD1-CB 3.82Å; I542-E556 HydrophobicContact CD1-CG 3.99Å; E556-I558 HydrophobicContact CB-CD1 4.12Å; E556-I558 VanDerWaalsContact CD-CD1 3.44Å; E556-I558 HydrophobicContact CG-CD1 3.74Å; E556-I558 WeakPolarHBondContact OE1-CD1 3.33Å; E556-V579 CarbonylContact O-C 3.53Å; E556-V579 WeakPolarHBondContact O-CA 3.46Å; E556-V579 WeakPolarHBondContact O-CB 3.35Å; E556-H580 PolarHBondContact N-O 3.32Å; E556-H580 VanDerWaalsContact N-O 3.1Å; E556-H580 PolarHBondContact O-N 2.76Å; E556-L582 HydrophobicContact CB-CD2 4.46Å
557I90.6Very high78.9Confident0 Ų039.4 Ų39.40%022%0.217CC..EExtended strand (participates in β ladder)trans-87.6115.7170.4-61.7-178000110.1A455 P537 R538 Y539 A540 Q541 I543 F577 V579A455-I557 HydrophobicContact CB-CD1 4.31Å; A455-I557 HydrophobicContact CB-CG2 3.64Å; P537-I557 HydrophobicContact CB-CD1 3.37Å; P537-I557 HydrophobicContact CG-CD1 4.47Å; R538-I557 WeakPolarHBondContact O-CB 3.44Å; R538-I557 WeakPolarHBondContact O-CD1 3.24Å; R538-I557 WeakPolarHBondContact O-CG2 3.38Å; Y539-I557 HydrophobicContact CD1-CG2 3.81Å; Y539-I557 HydrophobicContact CE1-CG2 4.4Å; A540-I557 WeakPolarHBondContact CA-O 3.33Å; A540-I557 PolarHBondContact N-O 2.96Å; Q541-I557 HydrophobicContact CB-CD1 4.47Å; Q541-I557 PolarHBondContact O-N 3.22Å; Q541-I557 VanDerWaalsContact O-N 3.08Å; I543-I557 HydrophobicContact CG1-CD1 3.9Å; I543-I557 HydrophobicContact CG1-CG1 3.71Å; I543-I557 HydrophobicContact CG2-CD1 3.97Å; I543-I557 HydrophobicContact CG2-CG1 4.48Å; I557-F577 HydrophobicContact CD1-CD2 4.43Å; I557-F577 HydrophobicContact CD1-CE2 3.74Å; I557-F577 HydrophobicContact CD1-CZ 4.09Å; I557-F577 HydrophobicContact CG1-CD2 4.27Å; I557-F577 HydrophobicContact CG1-CE2 3.86Å; I557-F577 HydrophobicContact CG2-CD2 3.71Å; I557-F577 HydrophobicContact CG2-CE2 4.08Å; I557-F577 HydrophobicContact CG2-CG 4.28Å; I557-V579 HydrophobicContact CG1-CG1 4.03Å
558I82.8Confident77.8Confident8 Ų839.4 Ų39.44%0.04122%0.217CC..  trans-96.8138.9-174.8-49.7-61.9000110.1Y539 E556 N562 A563 P578 H580 Y587Y539-I558 WeakPolarHBondContact CD1-O 3.49Å; E556-I558 HydrophobicContact CB-CD1 4.12Å; E556-I558 VanDerWaalsContact CD-CD1 3.44Å; E556-I558 HydrophobicContact CG-CD1 3.74Å; E556-I558 WeakPolarHBondContact OE1-CD1 3.33Å; I558-N562 HydrophobicContact CG2-CB 4.08Å; I558-A563 HydrophobicContact CG2-CB 4.17Å; I558-P578 HydrophobicContact CB-CG 4.24Å; I558-P578 PolarHBondContact N-O 3.17Å; I558-P578 WeakPolarHBondContact O-CD 3.32Å; I558-P578 WeakPolarHBondContact O-CG 3.25Å; I558-H580 HydrophobicContact CD1-CB 3.9Å; I558-H580 HydrophobicContact CG1-CB 3.87Å; I558-Y587 HydrophobicContact CG1-CE1 4.22Å
559H76.3Confident76.8Confident9 Ų940.1 Ų40.14%0.04222%0.218CC..  trans-66.1141.5170-165-90000110.6D450 E459 Y539 R561 N562 A563D450-H559 IonicContact OD1-CD2 3.95Å; D450-H559 PolarHBondContact OD1-CD2 2.85Å; D450-H559 IonicContact OD1-CG 3.04Å; E459-H559 IonicContact OE1-CE1 2.91Å; E459-H559 IonicContact OE1-NE2 3.52Å; E459-H559 IonicContact OE2-CE1 2.98Å; Y539-H559 HydrophobicContact CD1-CB 4.13Å; Y539-H559 AromaticContact CD1-CD2 3.98Å; Y539-H559 AromaticContact CD2-CD2 3.57Å; Y539-H559 HydrophobicContact CE1-CB 4.48Å; Y539-H559 AromaticContact CE1-CD2 3.88Å; Y539-H559 AromaticContact CE2-CD2 3.41Å; Y539-H559 VanDerWaalsContact CE2-CD2 3.41Å; Y539-H559 WeakPolarHBondContact CE2-CD2 3.46Å; Y539-H559 AromaticContact CE2-NE2 3.82Å; Y539-H559 HydrophobicContact CG-CB 4.35Å; Y539-H559 AromaticContact CG-CD2 3.83Å; Y539-H559 AromaticContact CZ-CD2 3.57Å; Y539-H559 AromaticContact CZ-NE2 3.96Å; H559-R561 VanDerWaalsContact C-N 3.28Å; H559-R561 PolarHBondContact ND1-N 3Å; H559-R561 PolarHBondContact O-N 2.88Å; H559-N562 HydrophobicContact CB-CB 4.34Å; H559-N562 WeakPolarHBondContact O-CA 3.39Å; H559-N562 PolarHBondContact O-N 3.04Å; H559-A563 PolarHBondContact O-N 2.68Å; H559-A563 VanDerWaalsContact O-N 3.13Å
560A74.5Confident76Confident23 Ų2339.5 Ų39.519%0.1919%0.193CC..G310 helixtrans-54.6-42-174.500000113.1N562 A563 L568 W589A560-N562 VanDerWaalsContact C-N 3.25Å; A560-N562 PolarHBondContact O-N 2.8Å; A560-A563 PolarHBondContact O-N 2.85Å; A560-L568 HydrophobicContact CB-CD1 4.47Å; A560-W589 HydrophobicContact CB-CH2 4.18Å
561R63.7Low75.2Confident74 Ų7438.2 Ų38.228%0.27920%0.203SC..G310 helixtrans-68.1-19176.8-51.2-164.2-150.1152.610.3114.4P279 E459 H559 N794P279-R561 HydrophobicContact CB-CB 4.27Å; P279-R561 HydrophobicContact CB-CG 4.35Å; P279-R561 PolarHBondContact O-NH1 3.4Å; P279-R561 PolarHBondContact O-NH2 2.88Å; E459-R561 IonicContact OE1-CZ 2.88Å; E459-R561 IonicContact OE1-NE 3.97Å; E459-R561 PolarHBondContact OE1-NE 3.5Å; E459-R561 IonicContact OE1-NH2 2.67Å; E459-R561 PolarHBondContact OE1-NH2 2.74Å; E459-R561 IonicContact OE2-CZ 3.53Å; E459-R561 IonicContact OE2-NE 3.57Å; E459-R561 PolarHBondContact OE2-NE 2.94Å; E459-R561 IonicContact OE2-NH2 3.46Å; E459-R561 PolarHBondContact OE2-NH2 2.98Å; H559-R561 VanDerWaalsContact C-N 3.28Å; H559-R561 PolarHBondContact ND1-N 3Å; H559-R561 PolarHBondContact O-N 2.88Å; R561-N794 PolarHBondContact O-ND2 2.96Å
562N65.4Low74.6Confident31 Ų3137.5 Ų37.517%0.16620%0.203CC..G310 helixtrans-95.5-16.9-179.2-62.46.7000111.8V277 I558 H559 A560 N794V277-N562 PolarHBondContact O-ND2 3.22Å; I558-N562 HydrophobicContact CG2-CB 4.08Å; H559-N562 HydrophobicContact CB-CB 4.34Å; H559-N562 WeakPolarHBondContact O-CA 3.39Å; H559-N562 PolarHBondContact O-N 3.04Å; A560-N562 VanDerWaalsContact C-N 3.25Å; A560-N562 PolarHBondContact O-N 2.8Å; N562-N794 PolarHBondContact O-ND2 2.87Å
563A65Low74.1Confident1 Ų137.3 Ų37.31%0.00821%0.205CC..SBendtrans-65145.5174.800000111.6I558 H559 A560 I567 P578I558-A563 HydrophobicContact CG2-CB 4.17Å; H559-A563 PolarHBondContact O-N 2.68Å; H559-A563 VanDerWaalsContact O-N 3.13Å; A560-A563 PolarHBondContact O-N 2.85Å; A563-I567 HydrophobicContact CB-CG2 4.47Å; A563-P578 HydrophobicContact CB-CB 4.11Å; A563-P578 HydrophobicContact CB-CG 3.83Å
564P62.5Low73.5Confident31 Ų3139.8 Ų39.820%0.20122%0.217CC..  trans-55142.8177.1-27.235.5000112.4N566 I567 L568 Y587P564-N566 VanDerWaalsContact CB-OD1 3.28Å; P564-N566 WeakPolarHBondContact CB-OD1 3.43Å; P564-N566 PolarHBondContact O-N 3.2Å; P564-N566 VanDerWaalsContact O-N 3.11Å; P564-I567 HydrophobicContact CB-CG1 4.17Å; P564-I567 HydrophobicContact CG-CG1 4.41Å; P564-I567 CarbonylContact O-C 3.55Å; P564-I567 WeakPolarHBondContact O-CA 3.43Å; P564-I567 WeakPolarHBondContact O-CB 3.28Å; P564-I567 PolarHBondContact O-N 3.28Å; P564-L568 PolarHBondContact O-N 3.38Å; P564-Y587 HydrophobicContact CG-CD2 4.47Å; P564-Y587 HydrophobicContact CG-CE1 4.08Å; P564-Y587 HydrophobicContact CG-CE2 3.95Å
565I54.4Low73.1Confident94 Ų9440 Ų4048%0.48222%0.218SC..Hα-helixtrans-55.5-36.8-170.7-65.6166.8000112.8I567 L568 N569I565-I567 VanDerWaalsContact C-N 3.29Å; I565-I567 PolarHBondContact O-N 3.3Å; I565-L568 PolarHBondContact O-N 3.45Å; I565-N569 WeakPolarHBondContact CG2-ND2 3.15Å; I565-N569 WeakPolarHBondContact O-CB 3.38Å; I565-N569 PolarHBondContact O-N 2.93Å; I565-N569 PolarHBondContact O-ND2 3.49Å
566N54.7Low73Confident110 Ų11040.3 Ų40.359%0.58822%0.221SC*.Hα-helixtrans-65.8-29.3175.466.2-54.7000113.3P564 M570P564-N566 VanDerWaalsContact CB-OD1 3.28Å; P564-N566 WeakPolarHBondContact CB-OD1 3.43Å; P564-N566 PolarHBondContact O-N 3.2Å; P564-N566 VanDerWaalsContact O-N 3.11Å; N566-M570 WeakPolarHBondContact O-CG 3.29Å
567I71.4Confident73.1Confident14 Ų1440.1 Ų40.17%0.07222%0.22CC..Hα-helixtrans-81.5-43.4175.1-54.6-58000110.4A563 P564 I565 N569 M570 P578 Y587 W589A563-I567 HydrophobicContact CB-CG2 4.47Å; P564-I567 HydrophobicContact CB-CG1 4.17Å; P564-I567 HydrophobicContact CG-CG1 4.41Å; P564-I567 CarbonylContact O-C 3.55Å; P564-I567 WeakPolarHBondContact O-CA 3.43Å; P564-I567 WeakPolarHBondContact O-CB 3.28Å; P564-I567 PolarHBondContact O-N 3.28Å; I565-I567 VanDerWaalsContact C-N 3.29Å; I565-I567 PolarHBondContact O-N 3.3Å; I567-N569 PolarHBondContact O-N 2.88Å; I567-M570 HydrophobicContact CD1-SD 3.76Å; I567-M570 HydrophobicContact CG2-SD 4.39Å; I567-M570 VanDerWaalsContact O-CB 3.3Å; I567-M570 WeakPolarHBondContact O-CB 3.4Å; I567-M570 PolarHBondContact O-N 3.26Å; I567-P578 HydrophobicContact CG2-CB 4.32Å; I567-Y587 HydrophobicContact CG1-CD2 4.46Å; I567-Y587 HydrophobicContact CG1-CG 4.1Å; I567-W589 PolarHBondContact O-NE1 1.8Å
568L63.9Low73.1Confident43 Ų4340.1 Ų40.123%0.22522%0.22CC..Hα-helixtrans-56-39.9175.1178.655.1000111.6A560 P564 I565 M570 L928A560-L568 HydrophobicContact CB-CD1 4.47Å; P564-L568 PolarHBondContact O-N 3.38Å; I565-L568 PolarHBondContact O-N 3.45Å; L568-M570 VanDerWaalsContact C-N 3.31Å; L568-M570 PolarHBondContact O-N 3.35Å; L568-L928 HydrophobicContact CD2-CD1 4.15Å
569N60.6Low73.5Confident77 Ų7739.7 Ų39.741%0.41222%0.218SC..THydrogen-bonded Turntrans-78.7-2.2176.8-69.7-31.5000114.8I565 I567I565-N569 WeakPolarHBondContact CG2-ND2 3.15Å; I565-N569 WeakPolarHBondContact O-CB 3.38Å; I565-N569 PolarHBondContact O-N 2.93Å; I565-N569 PolarHBondContact O-ND2 3.49Å; I567-N569 PolarHBondContact O-N 2.88Å
570M67.1Low74.2Confident73 Ų7339.3 Ų39.336%0.3622%0.216SC..SBendtrans-69137.9173.6-69.7177.667.300111N566 I567 L568 H572N566-M570 WeakPolarHBondContact O-CG 3.29Å; I567-M570 HydrophobicContact CD1-SD 3.76Å; I567-M570 HydrophobicContact CG2-SD 4.39Å; I567-M570 VanDerWaalsContact O-CB 3.3Å; I567-M570 WeakPolarHBondContact O-CB 3.4Å; I567-M570 PolarHBondContact O-N 3.26Å; L568-M570 VanDerWaalsContact C-N 3.31Å; L568-M570 PolarHBondContact O-N 3.35Å; M570-H572 PolarHBondContact O-N 2.84Å; M570-H572 PolarHBondContact O-ND1 2.85Å
571A70.9Confident75Confident83 Ų8338.9 Ų38.969%0.68621%0.21SC*.  trans-64.9117.5174.400000111.7A1035A571-A1035 HydrophobicContact CB-CB 3.78Å
572H77.8Confident76.2Confident73 Ų7335.4 Ų35.434%0.33820%0.197SC..  trans-136.3157-178.760.6-90.3000110.8M570 W589M570-H572 PolarHBondContact O-N 2.84Å; M570-H572 PolarHBondContact O-ND1 2.85Å; H572-W589 HydrophobicContact CB-CB 3.86Å; H572-W589 HydrophobicContact CB-CD2 3.55Å; H572-W589 HydrophobicContact CB-CE3 3.79Å; H572-W589 HydrophobicContact CB-CG 3.56Å; H572-W589 AromaticContact CD2-CE3 3.56Å; H572-W589 AromaticContact CD2-CH2 3.81Å; H572-W589 AromaticContact CD2-CZ3 3.44Å; H572-W589 VanDerWaalsContact CD2-CZ3 3.44Å; H572-W589 WeakPolarHBondContact CD2-CZ3 3.04Å; H572-W589 AromaticContact CE1-CE2 3.85Å; H572-W589 AromaticContact CE1-CH2 3.47Å; H572-W589 VanDerWaalsContact CE1-CH2 3.47Å; H572-W589 WeakPolarHBondContact CE1-CH2 3.3Å; H572-W589 AromaticContact CE1-CZ2 3.43Å; H572-W589 VanDerWaalsContact CE1-CZ2 3.43Å; H572-W589 WeakPolarHBondContact CE1-CZ2 3.13Å; H572-W589 AromaticContact CE1-CZ3 3.94Å; H572-W589 AromaticContact CG-CD2 3.48Å; H572-W589 VanDerWaalsContact CG-CD2 3.48Å; H572-W589 AromaticContact CG-CE2 3.7Å; H572-W589 AromaticContact CG-CE3 3.53Å; H572-W589 AromaticContact CG-CZ3 3.8Å; H572-W589 AromaticContact ND1-CD2 3.72Å; H572-W589 AromaticContact ND1-CE2 3.4Å; H572-W589 AromaticContact ND1-CH2 3.84Å; H572-W589 AromaticContact ND1-CZ2 3.5Å; H572-W589 WeakPolarHBondContact ND1-CZ2 3.45Å; H572-W589 AromaticContact ND1-NE1 3.81Å; H572-W589 AromaticContact NE2-CH2 3.47Å; H572-W589 WeakPolarHBondContact NE2-CH2 3.32Å; H572-W589 AromaticContact NE2-CZ2 3.92Å; H572-W589 AromaticContact NE2-CZ3 3.58Å
573P82.5Confident77Confident20 Ų2034 Ų3413%0.1319%0.189CC..  trans-82.4150.3172.933-34.9000112.2L475 L478 F481 S576L475-P573 HydrophobicContact CD2-CB 3.75Å; L475-P573 HydrophobicContact CD2-CG 3.47Å; L475-P573 VanDerWaalsContact CD2-CG 3.47Å; L478-P573 HydrophobicContact CD1-CB 4.03Å; L478-P573 HydrophobicContact CD1-CG 4.23Å; F481-P573 HydrophobicContact CD1-CG 4.11Å; F481-P573 HydrophobicContact CD2-CG 3.93Å; F481-P573 HydrophobicContact CE1-CG 3.86Å; F481-P573 HydrophobicContact CE2-CG 3.69Å; F481-P573 HydrophobicContact CG-CG 4.14Å; F481-P573 HydrophobicContact CZ-CG 3.65Å; P573-S576 WeakPolarHBondContact CD-OG 3.36Å; P573-S576 WeakPolarHBondContact O-CB 3.43Å; P573-S576 PolarHBondContact O-N 3.05Å; P573-S576 PolarHBondContact O-OG 3.39Å
574E82.7Confident77.9Confident66 Ų6635 Ų3531%0.30820%0.197SC..THydrogen-bonded Turntrans-52.4139.8166.2-62.2177.5-170.200110.5V458 F471 S576 T1033V458-E574 HydrophobicContact CG2-CB 4.07Å; V458-E574 HydrophobicContact CG2-CG 4.24Å; F471-E574 HydrophobicContact CD1-CB 3.71Å; F471-E574 HydrophobicContact CE1-CB 3.52Å; F471-E574 HydrophobicContact CE1-CG 4.4Å; F471-E574 VanDerWaalsContact CE1-OE2 3.3Å; F471-E574 WeakPolarHBondContact CE1-OE2 3.41Å; F471-E574 HydrophobicContact CG-CB 4.41Å; F471-E574 HydrophobicContact CZ-CB 4.07Å; E574-S576 VanDerWaalsContact C-N 3.33Å; E574-T1033 HydrophobicContact CG-CG2 4.21Å; E574-T1033 WeakPolarHBondContact OE1-CG2 3.39Å
575G85.8Confident78.5Confident3 Ų337.6 Ų37.63%0.03121%0.206CC..THydrogen-bonded Turntrans82.42.4-175.400000115.9G456G456-G575 WeakPolarHBondContact O-CA 3.5Å
576S91.5Very high79.9Confident7 Ų738.4 Ų38.45%0.04921%0.208CC..EExtended strand (participates in β ladder)trans-96.1161.1162.867.10000111.3P573 E574 I590P573-S576 WeakPolarHBondContact CD-OG 3.36Å; P573-S576 WeakPolarHBondContact O-CB 3.43Å; P573-S576 PolarHBondContact O-N 3.05Å; P573-S576 PolarHBondContact O-OG 3.39Å; E574-S576 VanDerWaalsContact C-N 3.33Å; S576-I590 CarbonylContact C-O 3.45Å; S576-I590 WeakPolarHBondContact CA-O 3.13Å; S576-I590 WeakPolarHBondContact CB-O 3.46Å
577F90.8Very high81.6Confident2 Ų235.1 Ų35.11%0.00919%0.187CC..EExtended strand (participates in β ladder)trans-138.7153.7177.846.6-96.1000110.1A455 P537 Y539 I557 V579 W589 I590 R592 V595A455-F577 HydrophobicContact CB-CB 4.48Å; A455-F577 HydrophobicContact CB-CD1 3.7Å; A455-F577 HydrophobicContact CB-CD2 4.38Å; A455-F577 HydrophobicContact CB-CE1 3.9Å; A455-F577 HydrophobicContact CB-CG 3.94Å; A455-F577 HydrophobicContact CB-CZ 4.33Å; P537-F577 HydrophobicContact CG-CZ 4.48Å; Y539-F577 HydrophobicContact CE1-CB 4.46Å; I557-F577 HydrophobicContact CD1-CD2 4.43Å; I557-F577 HydrophobicContact CD1-CE2 3.74Å; I557-F577 HydrophobicContact CD1-CZ 4.09Å; I557-F577 HydrophobicContact CG1-CD2 4.27Å; I557-F577 HydrophobicContact CG1-CE2 3.86Å; I557-F577 HydrophobicContact CG2-CD2 3.71Å; I557-F577 HydrophobicContact CG2-CE2 4.08Å; I557-F577 HydrophobicContact CG2-CG 4.28Å; F577-V579 HydrophobicContact CD2-CG1 3.8Å; F577-V579 HydrophobicContact CE2-CG1 3.72Å; F577-W589 WeakPolarHBondContact O-CA 3.49Å; F577-I590 HydrophobicContact CD2-CG2 3.97Å; F577-I590 HydrophobicContact CE2-CG2 3.62Å; F577-I590 HydrophobicContact CZ-CG2 4.24Å; F577-I590 PolarHBondContact N-O 2.86Å; F577-I590 PolarHBondContact O-N 3.25Å; F577-R592 HydrophobicContact CE1-CB 4.1Å; F577-V595 HydrophobicContact CE2-CG1 4.31Å; F577-V595 HydrophobicContact CZ-CG1 4.25Å; F577-V595 HydrophobicContact CZ-CG2 4.04Å
578P90.4Very high82.4Confident0 Ų037.8 Ų37.80%020%0.199CC..EExtended strand (participates in β ladder)trans-77137.5175.629.4-26.7000110.3I558 A563 I567 W589I558-P578 HydrophobicContact CB-CG 4.24Å; I558-P578 PolarHBondContact N-O 3.17Å; I558-P578 WeakPolarHBondContact O-CD 3.32Å; I558-P578 WeakPolarHBondContact O-CG 3.25Å; A563-P578 HydrophobicContact CB-CB 4.11Å; A563-P578 HydrophobicContact CB-CG 3.83Å; I567-P578 HydrophobicContact CG2-CB 4.32Å; P578-W589 HydrophobicContact CB-CD2 4.35Å; P578-W589 HydrophobicContact CB-CZ2 4.43Å; P578-W589 HydrophobicContact CG-CH2 4.21Å; P578-W589 HydrophobicContact CG-CZ2 4.27Å; P578-W589 HydrophobicContact CG-CZ3 4.44Å
579V92.1Very high83.7Confident0 Ų036.3 Ų36.30%019%0.191CC..EExtended strand (participates in β ladder)trans-120.2142.9169.2-66.20000110.8I543 C555 E556 I557 F577 F581 Y587 Q588 I590I543-V579 HydrophobicContact CD1-CG1 4.46Å; C555-V579 HydrophobicContact CB-CB 3.96Å; C555-V579 HydrophobicContact CB-CG2 4.32Å; E556-V579 CarbonylContact O-C 3.53Å; E556-V579 WeakPolarHBondContact O-CA 3.46Å; E556-V579 WeakPolarHBondContact O-CB 3.35Å; I557-V579 HydrophobicContact CG1-CG1 4.03Å; F577-V579 HydrophobicContact CD2-CG1 3.8Å; F577-V579 HydrophobicContact CE2-CG1 3.72Å; V579-F581 HydrophobicContact CG2-CE2 3.7Å; V579-F581 HydrophobicContact CG2-CZ 4.1Å; V579-Y587 VanDerWaalsContact O-CA 3.3Å; V579-Y587 WeakPolarHBondContact O-CA 3.35Å; V579-Q588 WeakPolarHBondContact CG2-O 3.45Å; V579-Q588 PolarHBondContact N-O 3.03Å; V579-Q588 PolarHBondContact O-N 2.92Å; V579-I590 HydrophobicContact CB-CG2 4.35Å; V579-I590 HydrophobicContact CG1-CG2 3.63Å; V579-I590 HydrophobicContact CG2-CB 4.31Å; V579-I590 HydrophobicContact CG2-CG2 3.73Å
580H90.3Very high85.1Confident0 Ų032.9 Ų32.90%017%0.173CC..EExtended strand (participates in β ladder)trans-98.3129.7174.8170.3-116000109.7E271 C555 E556 I558 L582 E585 Y587E271-H580 IonicContact OE1-CE1 3.25Å; E271-H580 PolarHBondContact OE1-CE1 2.84Å; C555-H580 WeakPolarHBondContact CA-O 3.3Å; C555-H580 WeakPolarHBondContact CB-O 3.3Å; E556-H580 PolarHBondContact N-O 3.32Å; E556-H580 VanDerWaalsContact N-O 3.1Å; E556-H580 PolarHBondContact O-N 2.76Å; I558-H580 HydrophobicContact CD1-CB 3.9Å; I558-H580 HydrophobicContact CG1-CB 3.87Å; H580-L582 PolarHBondContact O-N 2.76Å; H580-E585 IonicContact CD2-OE2 3.75Å; H580-E585 IonicContact CE1-OE2 2.64Å; H580-E585 IonicContact NE2-OE2 2.86Å; H580-E585 PolarHBondContact NE2-OE2 2.93Å; H580-Y587 HydrophobicContact CB-CD1 3.95Å; H580-Y587 HydrophobicContact CB-CE1 3.71Å; H580-Y587 AromaticContact CD2-CE1 3.95Å; H580-Y587 AromaticContact CD2-CE2 3.59Å; H580-Y587 AromaticContact CD2-CZ 3.49Å; H580-Y587 VanDerWaalsContact CD2-CZ 3.49Å
581F91.3Very high86.2Confident14 Ų1429.4 Ų29.46%0.06116%0.156CC..EExtended strand (participates in β ladder)trans-8899.5-177.1-74.3-104.2000109.3A545 I547 W553 C555 V579 G583 S584 E585 E586 Q588A545-F581 HydrophobicContact CB-CZ 4.35Å; I547-F581 HydrophobicContact CD1-CE1 3.91Å; I547-F581 HydrophobicContact CD1-CE2 4.08Å; I547-F581 HydrophobicContact CD1-CZ 3.41Å; I547-F581 VanDerWaalsContact CD1-CZ 3.41Å; I547-F581 HydrophobicContact CG1-CE1 4.37Å; I547-F581 HydrophobicContact CG1-CZ 3.94Å; W553-F581 HydrophobicContact CB-CD1 3.95Å; W553-F581 HydrophobicContact CB-CE1 3.99Å; W553-F581 AromaticContact CD1-CD1 3.59Å; W553-F581 HydrophobicContact CD2-CD1 4.28Å; W553-F581 AromaticContact CG-CD1 3.7Å; W553-F581 HydrophobicContact CG-CD1 3.7Å; W553-F581 HydrophobicContact CG-CE1 4.24Å; C555-F581 WeakPolarHBondContact SG-CD1 3.46Å; C555-F581 WeakPolarHBondContact SG-CE1 3.41Å; V579-F581 HydrophobicContact CG2-CE2 3.7Å; V579-F581 HydrophobicContact CG2-CZ 4.1Å; F581-G583 PolarHBondContact O-N 2.99Å; F581-S584 VanDerWaalsContact CB-OG 3.3Å; F581-S584 WeakPolarHBondContact CB-OG 3.44Å; F581-S584 PolarHBondContact O-N 3.01Å; F581-S584 PolarHBondContact O-OG 2.99Å; F581-E585 PolarHBondContact O-N 3.3Å; F581-E586 WeakPolarHBondContact CD2-O 3.29Å; F581-E586 PolarHBondContact N-O 3.29Å; F581-Q588 HydrophobicContact CE2-CB 3.79Å; F581-Q588 HydrophobicContact CZ-CB 4.4Å
582L88.9Confident87.1Confident1 Ų126.1 Ų26.11%0.00513%0.125CC..THydrogen-bonded Turntrans-51.8132.3-178.8-60.9177.6000109.7I542 W553 P554 E556 H580 S584 S623 A627 A630I542-L582 HydrophobicContact CG2-CD1 4.24Å; W553-L582 PolarHBondContact NE1-O 2.91Å; W553-L582 VanDerWaalsContact NE1-O 3.1Å; P554-L582 HydrophobicContact CB-CD1 4.37Å; P554-L582 WeakPolarHBondContact O-CB 3.42Å; P554-L582 PolarHBondContact O-N 3.39Å; E556-L582 HydrophobicContact CB-CD2 4.46Å; H580-L582 PolarHBondContact O-N 2.76Å; L582-S584 VanDerWaalsContact C-N 3.26Å; L582-S584 PolarHBondContact O-N 3.24Å; L582-S623 WeakPolarHBondContact O-CB 3.5Å; L582-A627 HydrophobicContact CD1-CB 3.74Å; L582-A630 HydrophobicContact CD1-CB 4.46Å
583G83.3Confident87.7Confident1 Ų122.6 Ų22.61%0.0111%0.109CC..THydrogen-bonded Turntrans74.6-7.1-179.400000116.7F581 R622F581-G583 PolarHBondContact O-N 2.99Å; G583-R622 VanDerWaalsContact O-CZ 3.24Å; G583-R622 PolarHBondContact O-NE 2.94Å; G583-R622 PolarHBondContact O-NH2 2.95Å
584S83.6Confident88.2Confident23 Ų2322 Ų2216%0.16110%0.104CC..THydrogen-bonded Turntrans-109.2-18.1168.885.60000114.8F581 L582 E586F581-S584 VanDerWaalsContact CB-OG 3.3Å; F581-S584 WeakPolarHBondContact CB-OG 3.44Å; F581-S584 PolarHBondContact O-N 3.01Å; F581-S584 PolarHBondContact O-OG 2.99Å; L582-S584 VanDerWaalsContact C-N 3.26Å; L582-S584 PolarHBondContact O-N 3.24Å; S584-E586 WeakPolarHBondContact CB-OE2 3.29Å; S584-E586 PolarHBondContact O-N 3.01Å; S584-E586 WeakPolarHBondContact OG-CB 3.35Å; S584-E586 PolarHBondContact OG-N 3.15Å; S584-E586 PolarHBondContact OG-OE2 3.28Å
585E73.7Confident88.7Confident85 Ų8519.2 Ų19.240%0.3979%0.092SC..THydrogen-bonded Turntrans63.312.6-173.1-51-56.2154.900114.9H580 F581 R626H580-E585 IonicContact CD2-OE2 3.75Å; H580-E585 IonicContact CE1-OE2 2.64Å; H580-E585 IonicContact NE2-OE2 2.86Å; H580-E585 PolarHBondContact NE2-OE2 2.93Å; F581-E585 PolarHBondContact O-N 3.3Å; E585-R626 IonicContact OE1-CZ 2.71Å; E585-R626 IonicContact OE1-NH1 3.82Å; E585-R626 PolarHBondContact OE1-NH1 2.82Å; E585-R626 IonicContact OE1-NH2 3.96Å
586E85.4Confident88.9Confident111 Ų11119.3 Ų19.352%0.5199%0.091SC..EExtended strand (participates in β ladder)trans-87.8156.4177.5-65.6158.7159.500110.4F581 S584F581-E586 WeakPolarHBondContact CD2-O 3.29Å; F581-E586 PolarHBondContact N-O 3.29Å; S584-E586 WeakPolarHBondContact CB-OE2 3.29Å; S584-E586 PolarHBondContact O-N 3.01Å; S584-E586 WeakPolarHBondContact OG-CB 3.35Å; S584-E586 PolarHBondContact OG-N 3.15Å; S584-E586 PolarHBondContact OG-OE2 3.28Å
587Y89Confident88.8Confident41 Ų4120.5 Ų20.516%0.16110%0.099CC..EExtended strand (participates in β ladder)trans-129.9146.7179.9-69.1-106.2000110.2R274 I558 P564 I567 V579 H580R274-Y587 PolarHBondContact NH1-OH 3.41Å; I558-Y587 HydrophobicContact CG1-CE1 4.22Å; P564-Y587 HydrophobicContact CG-CD2 4.47Å; P564-Y587 HydrophobicContact CG-CE1 4.08Å; P564-Y587 HydrophobicContact CG-CE2 3.95Å; I567-Y587 HydrophobicContact CG1-CD2 4.46Å; I567-Y587 HydrophobicContact CG1-CG 4.1Å; V579-Y587 VanDerWaalsContact O-CA 3.3Å; V579-Y587 WeakPolarHBondContact O-CA 3.35Å; H580-Y587 HydrophobicContact CB-CD1 3.95Å; H580-Y587 HydrophobicContact CB-CE1 3.71Å; H580-Y587 AromaticContact CD2-CE1 3.95Å; H580-Y587 AromaticContact CD2-CE2 3.59Å; H580-Y587 AromaticContact CD2-CZ 3.49Å; H580-Y587 VanDerWaalsContact CD2-CZ 3.49Å
588Q89.7Confident88.8Confident70 Ų7020.7 Ų20.733%0.32710%0.1SC..EExtended strand (participates in β ladder)trans-149.6141.5174.1179.953.96200111.4I547 V579 F581I547-Q588 HydrophobicContact CD1-CB 4.06Å; I547-Q588 HydrophobicContact CD1-CG 3.91Å; I547-Q588 HydrophobicContact CG1-CG 4.48Å; V579-Q588 WeakPolarHBondContact CG2-O 3.45Å; V579-Q588 PolarHBondContact N-O 3.03Å; V579-Q588 PolarHBondContact O-N 2.92Å; F581-Q588 HydrophobicContact CE2-CB 3.79Å; F581-Q588 HydrophobicContact CZ-CB 4.4Å
589W90.6Very high88.6Confident12 Ų1221.5 Ų21.55%0.04510%0.103CC..EExtended strand (participates in β ladder)trans-73.2126.2166.8-73.189.9000110.9A560 I567 H572 F577 P578A560-W589 HydrophobicContact CB-CH2 4.18Å; I567-W589 PolarHBondContact O-NE1 1.8Å; H572-W589 HydrophobicContact CB-CB 3.86Å; H572-W589 HydrophobicContact CB-CD2 3.55Å; H572-W589 HydrophobicContact CB-CE3 3.79Å; H572-W589 HydrophobicContact CB-CG 3.56Å; H572-W589 AromaticContact CD2-CE3 3.56Å; H572-W589 AromaticContact CD2-CH2 3.81Å; H572-W589 AromaticContact CD2-CZ3 3.44Å; H572-W589 VanDerWaalsContact CD2-CZ3 3.44Å; H572-W589 WeakPolarHBondContact CD2-CZ3 3.04Å; H572-W589 AromaticContact CE1-CE2 3.85Å; H572-W589 AromaticContact CE1-CH2 3.47Å; H572-W589 VanDerWaalsContact CE1-CH2 3.47Å; H572-W589 WeakPolarHBondContact CE1-CH2 3.3Å; H572-W589 AromaticContact CE1-CZ2 3.43Å; H572-W589 VanDerWaalsContact CE1-CZ2 3.43Å; H572-W589 WeakPolarHBondContact CE1-CZ2 3.13Å; H572-W589 AromaticContact CE1-CZ3 3.94Å; H572-W589 AromaticContact CG-CD2 3.48Å; H572-W589 VanDerWaalsContact CG-CD2 3.48Å; H572-W589 AromaticContact CG-CE2 3.7Å; H572-W589 AromaticContact CG-CE3 3.53Å; H572-W589 AromaticContact CG-CZ3 3.8Å; H572-W589 AromaticContact ND1-CD2 3.72Å; H572-W589 AromaticContact ND1-CE2 3.4Å; H572-W589 AromaticContact ND1-CH2 3.84Å; H572-W589 AromaticContact ND1-CZ2 3.5Å; H572-W589 WeakPolarHBondContact ND1-CZ2 3.45Å; H572-W589 AromaticContact ND1-NE1 3.81Å; H572-W589 AromaticContact NE2-CH2 3.47Å; H572-W589 WeakPolarHBondContact NE2-CH2 3.32Å; H572-W589 AromaticContact NE2-CZ2 3.92Å; H572-W589 AromaticContact NE2-CZ3 3.58Å; F577-W589 WeakPolarHBondContact O-CA 3.49Å; P578-W589 HydrophobicContact CB-CD2 4.35Å; P578-W589 HydrophobicContact CB-CZ2 4.43Å; P578-W589 HydrophobicContact CG-CH2 4.21Å; P578-W589 HydrophobicContact CG-CZ2 4.27Å; P578-W589 HydrophobicContact CG-CZ3 4.44Å
590I90.7Very high88.3Confident6 Ų622.4 Ų22.43%0.03111%0.108CC..EExtended strand (participates in β ladder)trans-135.5154.2-176.3-159.9167.7000111.6A545 S576 F577 V579 R594 V595A545-I590 HydrophobicContact CB-CD1 3.8Å; S576-I590 CarbonylContact C-O 3.45Å; S576-I590 WeakPolarHBondContact CA-O 3.13Å; S576-I590 WeakPolarHBondContact CB-O 3.46Å; F577-I590 HydrophobicContact CD2-CG2 3.97Å; F577-I590 HydrophobicContact CE2-CG2 3.62Å; F577-I590 HydrophobicContact CZ-CG2 4.24Å; F577-I590 PolarHBondContact N-O 2.86Å; F577-I590 PolarHBondContact O-N 3.25Å; V579-I590 HydrophobicContact CB-CG2 4.35Å; V579-I590 HydrophobicContact CG1-CG2 3.63Å; V579-I590 HydrophobicContact CG2-CB 4.31Å; V579-I590 HydrophobicContact CG2-CG2 3.73Å; I590-R594 HydrophobicContact CD1-CB 3.78Å; I590-R594 HydrophobicContact CG1-CB 3.84Å; I590-V595 HydrophobicContact CD1-CG1 4.1Å; I590-V595 HydrophobicContact CG2-CG1 4.05Å
591S90Very high88.1Confident0 Ų022.4 Ų22.40%011%0.108CC..EExtended strand (participates in β ladder)trans-92.3152172.252.30000111.5F481 N593 R594F481-S591 PolarHBondContact O-OG 2.94Å; S591-N593 PolarHBondContact O-N 3.13Å; S591-R594 PolarHBondContact O-N 2.82Å
592R90Very high87.8Confident13 Ų1325.9 Ų25.95%0.04913%0.127CC..G310 helixtrans-51.7-29.4172.871.7-171.7-161167.212.7113.4P468 D472 P537 F577 R594 V595P468-R592 PolarHBondContact O-NH1 3.48Å; D472-R592 IonicContact OD1-CZ 2.68Å; D472-R592 VanDerWaalsContact OD1-CZ 3.23Å; D472-R592 IonicContact OD1-NE 3.14Å; D472-R592 PolarHBondContact OD1-NE 3.5Å; D472-R592 VanDerWaalsContact OD1-NE 3.13Å; D472-R592 IonicContact OD1-NH2 2.63Å; D472-R592 PolarHBondContact OD1-NH2 2.8Å; D472-R592 IonicContact OD2-CZ 2.77Å; D472-R592 IonicContact OD2-NH2 3.7Å; D472-R592 PolarHBondContact OD2-NH2 3.36Å; P537-R592 HydrophobicContact CG-CB 4.34Å; F577-R592 HydrophobicContact CE1-CB 4.1Å; R592-R594 PolarHBondContact O-N 3.07Å; R592-V595 PolarHBondContact O-N 3.14Å
593N89.9Confident87.3Confident0 Ų032.3 Ų32.30%016%0.157CC..G310 helixtrans-64-5.9177.9-5264.8000113.7T483 Q484 L504 S591T483-N593 WeakPolarHBondContact CA-O 3.47Å; T483-N593 HydrophobicContact CG2-CB 4.3Å; T483-N593 WeakPolarHBondContact CG2-O 3.43Å; T483-N593 PolarHBondContact OG1-ND2 3.14Å; Q484-N593 PolarHBondContact N-O 3.19Å; L504-N593 PolarHBondContact O-ND2 3.14Å; L504-N593 VanDerWaalsContact O-ND2 3.15Å; S591-N593 PolarHBondContact O-N 3.13Å
594R92.1Very high87.3Confident8 Ų832.5 Ų32.53%0.0316%0.158CC..G310 helixtrans-127.616.6-179.3-61.5-173169.1-162.1-4.2113.6S479 N480 K482 Q484 K546 W552 I590 S591 R592S479-R594 PolarHBondContact O-NH2 2.79Å; N480-R594 PolarHBondContact O-NH1 3.28Å; K482-R594 VanDerWaalsContact O-CZ 3.26Å; K482-R594 PolarHBondContact O-NE 2.89Å; K482-R594 PolarHBondContact O-NH2 3.27Å; Q484-R594 HydrophobicContact CB-CG 4.23Å; Q484-R594 HydrophobicContact CG-CG 3.92Å; K546-R594 HydrophobicContact CB-CB 4.5Å; K546-R594 PolarHBondContact N-O 2.79Å; W552-R594 WeakPolarHBondContact CZ3-O 3.44Å; I590-R594 HydrophobicContact CD1-CB 3.78Å; I590-R594 HydrophobicContact CG1-CB 3.84Å; S591-R594 PolarHBondContact O-N 2.82Å; R592-R594 PolarHBondContact O-N 3.07Å
595V93.2Very high87.2Confident6 Ų633.8 Ų33.84%0.03617%0.167CC..EExtended strand (participates in β ladder)trans-126.9151.3172.3-49.40000111.9P506 P537 I543 W544 A545 F577 I590 R592P506-V595 WeakPolarHBondContact CD-O 3.41Å; P506-V595 WeakPolarHBondContact CG-O 3.04Å; P537-V595 HydrophobicContact CB-CG2 4.31Å; P537-V595 HydrophobicContact CG-CG2 3.58Å; I543-V595 HydrophobicContact CB-CB 4.24Å; I543-V595 HydrophobicContact CD1-CB 3.91Å; I543-V595 HydrophobicContact CD1-CG1 3.67Å; I543-V595 HydrophobicContact CG1-CB 4.04Å; I543-V595 HydrophobicContact CG1-CG1 4.17Å; W544-V595 VanDerWaalsContact O-CA 3.23Å; W544-V595 WeakPolarHBondContact O-CA 3.31Å; A545-V595 HydrophobicContact CB-CG1 4.41Å; F577-V595 HydrophobicContact CE2-CG1 4.31Å; F577-V595 HydrophobicContact CZ-CG1 4.25Å; F577-V595 HydrophobicContact CZ-CG2 4.04Å; I590-V595 HydrophobicContact CD1-CG1 4.1Å; I590-V595 HydrophobicContact CG2-CG1 4.05Å; R592-V595 PolarHBondContact O-N 3.14Å
596F91.2Very high87.6Confident6 Ų630.3 Ų30.33%0.02615%0.151CC..EExtended strand (participates in β ladder)trans-142.3157.6165.862.7-101000110.5W488 F490 P506 I543 W544 W552 I600W488-F596 HydrophobicContact CH2-CE1 4.27Å; W488-F596 HydrophobicContact CH2-CE2 4.02Å; W488-F596 AromaticContact CH2-CZ 3.86Å; W488-F596 HydrophobicContact CH2-CZ 3.86Å; W488-F596 HydrophobicContact CZ2-CE1 4.09Å; W488-F596 HydrophobicContact CZ2-CE2 4.2Å; W488-F596 AromaticContact CZ2-CZ 3.64Å; W488-F596 HydrophobicContact CZ2-CZ 3.64Å; F490-F596 HydrophobicContact CE1-CB 4.24Å; F490-F596 HydrophobicContact CE1-CG 4.5Å; F490-F596 HydrophobicContact CZ-CB 4.1Å; F490-F596 HydrophobicContact CZ-CD1 4.27Å; F490-F596 HydrophobicContact CZ-CG 4.08Å; P506-F596 HydrophobicContact CB-CD1 3.93Å; P506-F596 HydrophobicContact CG-CD1 4.28Å; I543-F596 WeakPolarHBondContact CA-O 3.14Å; I543-F596 WeakPolarHBondContact CB-O 3.45Å; W544-F596 HydrophobicContact CB-CD1 4.37Å; W544-F596 HydrophobicContact CB-CD2 4.08Å; W544-F596 HydrophobicContact CB-CE1 3.96Å; W544-F596 HydrophobicContact CB-CE2 3.6Å; W544-F596 HydrophobicContact CB-CG 4.43Å; W544-F596 HydrophobicContact CB-CZ 3.53Å; W544-F596 AromaticContact CD1-CE2 3.45Å; W544-F596 VanDerWaalsContact CD1-CE2 3.45Å; W544-F596 HydrophobicContact CG-CD2 4.41Å; W544-F596 AromaticContact CG-CE2 3.66Å; W544-F596 HydrophobicContact CG-CE2 3.66Å; W544-F596 AromaticContact CG-CZ 3.82Å; W544-F596 HydrophobicContact CG-CZ 3.82Å; W544-F596 PolarHBondContact N-O 2.96Å; W544-F596 PolarHBondContact O-N 2.95Å; W552-F596 AromaticContact CD2-CE1 3.64Å; W552-F596 HydrophobicContact CD2-CE1 3.64Å; W552-F596 HydrophobicContact CD2-CZ 4.28Å; W552-F596 AromaticContact CE2-CE1 3.86Å; W552-F596 AromaticContact CE3-CD1 3.95Å; W552-F596 HydrophobicContact CE3-CD1 3.95Å; W552-F596 AromaticContact CE3-CE1 3.36Å; W552-F596 HydrophobicContact CE3-CE1 3.36Å; W552-F596 HydrophobicContact CE3-CZ 4.15Å; W552-F596 HydrophobicContact CG-CE1 4.46Å; W552-F596 AromaticContact CH2-CD1 3.75Å; W552-F596 HydrophobicContact CH2-CD1 3.75Å; W552-F596 AromaticContact CH2-CE1 3.67Å; W552-F596 HydrophobicContact CH2-CE1 3.67Å; W552-F596 HydrophobicContact CZ2-CD1 4.37Å; W552-F596 AromaticContact CZ2-CE1 3.91Å; W552-F596 HydrophobicContact CZ2-CE1 3.91Å; W552-F596 AromaticContact CZ3-CD1 3.48Å; W552-F596 HydrophobicContact CZ3-CD1 3.48Å; W552-F596 VanDerWaalsContact CZ3-CD1 3.48Å; W552-F596 AromaticContact CZ3-CE1 3.36Å; W552-F596 HydrophobicContact CZ3-CE1 3.36Å; W552-F596 HydrophobicContact CZ3-CZ 4.5Å; F596-I600 HydrophobicContact CD2-CB 4.12Å; F596-I600 HydrophobicContact CD2-CG2 4.38Å; F596-I600 HydrophobicContact CE2-CB 4.44Å
597P88.7Confident87.5Confident32 Ų3226.2 Ų26.221%0.20814%0.137CC..EExtended strand (participates in β ladder)trans-53.4145.2-177.6-27.834.6000114.5E599 I600P597-E599 VanDerWaalsContact C-N 3.29Å; P597-E599 WeakPolarHBondContact CB-OE2 3.26Å; P597-E599 PolarHBondContact O-N 2.81Å; P597-I600 HydrophobicContact CB-CD1 4.24Å; P597-I600 HydrophobicContact CB-CG1 4.34Å; P597-I600 HydrophobicContact CG-CD1 4.14Å; P597-I600 PolarHBondContact O-N 3.31Å
598Y91Very high87.2Confident6 Ų630.9 Ų30.92%0.02416%0.158CC..Hα-helixtrans-57-39.4-172.5179.4-113.6000113.8I542 W544 P554 I600 G601 L602 A627 P628 H631I542-Y598 HydrophobicContact CG2-CD2 4Å; I542-Y598 HydrophobicContact CG2-CG 4.02Å; I542-Y598 WeakPolarHBondContact O-CB 3.44Å; I542-Y598 PolarHBondContact O-N 3.49Å; W544-Y598 AromaticContact CE2-CD2 3.97Å; W544-Y598 HydrophobicContact CZ2-CD2 4.34Å; W544-Y598 AromaticContact CZ2-CE2 3.96Å; W544-Y598 HydrophobicContact CZ2-CE2 3.96Å; W544-Y598 AromaticContact NE1-CD2 3.5Å; W544-Y598 AromaticContact NE1-CE2 3.98Å; W544-Y598 PolarHBondContact NE1-O 2.77Å; P554-Y598 HydrophobicContact CB-CD2 4.4Å; P554-Y598 HydrophobicContact CB-CE2 4.05Å; P554-Y598 HydrophobicContact CG-CE2 4.29Å; Y598-I600 PolarHBondContact O-N 3.34Å; Y598-G601 PolarHBondContact O-N 2.86Å; Y598-L602 HydrophobicContact CD1-CD1 4.45Å; Y598-L602 HydrophobicContact CE1-CD1 4.16Å; Y598-L602 HydrophobicContact CE1-CD2 3.81Å; Y598-L602 HydrophobicContact CE1-CG 4.33Å; Y598-L602 HydrophobicContact CE2-CD2 4.19Å; Y598-A627 HydrophobicContact CD2-CB 4.41Å; Y598-A627 HydrophobicContact CE2-CB 3.56Å; Y598-P628 WeakPolarHBondContact OH-CD 3.38Å; Y598-P628 WeakPolarHBondContact OH-CG 3.47Å; Y598-H631 HydrophobicContact CD1-CB 3.72Å; Y598-H631 AromaticContact CD1-CD2 3.85Å; Y598-H631 AromaticContact CD1-CG 3.56Å; Y598-H631 AromaticContact CD1-ND1 3.97Å; Y598-H631 HydrophobicContact CE1-CB 4.07Å; Y598-H631 HydrophobicContact CG-CB 4.48Å
599E86Confident86.7Confident17 Ų1730.7 Ų30.78%0.07916%0.159CC..Hα-helixtrans-67.4-41.3-170.2-42.387.9164.800111.3P597 G601 L602 H631 M648 H649 A650P597-E599 VanDerWaalsContact C-N 3.29Å; P597-E599 WeakPolarHBondContact CB-OE2 3.26Å; P597-E599 PolarHBondContact O-N 2.81Å; E599-G601 PolarHBondContact O-N 3.39Å; E599-L602 WeakPolarHBondContact O-CB 3.3Å; E599-L602 PolarHBondContact O-N 3.17Å; E599-L602 VanDerWaalsContact O-N 3.12Å; E599-H631 WeakPolarHBondContact CG-CE1 3.41Å; E599-H631 WeakPolarHBondContact CG-NE2 3.32Å; E599-H631 IonicContact OE1-CD2 2.69Å; E599-H631 IonicContact OE1-CE1 2.7Å; E599-H631 CovalentContact OE1-NE2 1.8Å; E599-H631 IonicContact OE1-NE2 2.74Å; E599-H631 PolarHBondContact OE1-NE2 3.38Å; E599-H631 IonicContact OE2-NE2 3.67Å; E599-M648 WeakPolarHBondContact OE1-CE 3.38Å; E599-H649 HydrophobicContact CB-CB 4.45Å; E599-H649 VanDerWaalsContact CB-O 3.3Å; E599-H649 WeakPolarHBondContact CB-O 3.39Å; E599-H649 VanDerWaalsContact CG-O 3.32Å; E599-H649 WeakPolarHBondContact CG-O 3.41Å; E599-A650 HydrophobicContact CG-CB 4.48Å
600I85.6Confident85.9Confident19 Ų1933.7 Ų33.710%0.09718%0.179CC..Hα-helixtrans-58.2-34.1178.2-54.7-177.3000111W488 F490 F493 F596 P597 Y598 T604W488-I600 HydrophobicContact CH2-CG2 4Å; W488-I600 HydrophobicContact CZ3-CG2 4.07Å; F490-I600 HydrophobicContact CD1-CD1 4.04Å; F490-I600 HydrophobicContact CD1-CG2 3.79Å; F490-I600 HydrophobicContact CE1-CD1 3.92Å; F490-I600 HydrophobicContact CE1-CG2 3.82Å; F490-I600 HydrophobicContact CG-CG2 4.38Å; F490-I600 HydrophobicContact CZ-CG2 4.43Å; F493-I600 HydrophobicContact CE1-CG2 4.04Å; F596-I600 HydrophobicContact CD2-CB 4.12Å; F596-I600 HydrophobicContact CD2-CG2 4.38Å; F596-I600 HydrophobicContact CE2-CB 4.44Å; P597-I600 HydrophobicContact CB-CD1 4.24Å; P597-I600 HydrophobicContact CB-CG1 4.34Å; P597-I600 HydrophobicContact CG-CD1 4.14Å; P597-I600 PolarHBondContact O-N 3.31Å; Y598-I600 PolarHBondContact O-N 3.34Å; I600-T604 WeakPolarHBondContact O-CG2 3.44Å
601G85.3Confident84.9Confident0 Ų038.5 Ų38.50%021%0.213CC..Hα-helixtrans-76.6-20.6-178.200000114.5Y598 E599 Q603 T604 A607Y598-G601 PolarHBondContact O-N 2.86Å; E599-G601 PolarHBondContact O-N 3.39Å; G601-Q603 VanDerWaalsContact C-N 3.3Å; G601-Q603 PolarHBondContact O-N 3.13Å; G601-T604 PolarHBondContact O-N 3.14Å; G601-T604 VanDerWaalsContact O-N 3.16Å; G601-T604 PolarHBondContact O-OG1 3.47Å; G601-A607 WeakPolarHBondContact O-CB 3.27Å
602L85.5Confident84Confident86 Ų8639.1 Ų39.145%0.4522%0.22SC..Hα-helixtrans-63.4-35.1-175.4-62.3174.2000112.6Y598 E599 T604 A607Y598-L602 HydrophobicContact CD1-CD1 4.45Å; Y598-L602 HydrophobicContact CE1-CD1 4.16Å; Y598-L602 HydrophobicContact CE1-CD2 3.81Å; Y598-L602 HydrophobicContact CE1-CG 4.33Å; Y598-L602 HydrophobicContact CE2-CD2 4.19Å; E599-L602 WeakPolarHBondContact O-CB 3.3Å; E599-L602 PolarHBondContact O-N 3.17Å; E599-L602 VanDerWaalsContact O-N 3.12Å; L602-T604 PolarHBondContact O-N 3.38Å; L602-A607 HydrophobicContact CD2-CB 4.48Å
603Q79.6Confident83.3Confident137 Ų13743.1 Ų43.164%0.6425%0.249SC*.THydrogen-bonded Turntrans-80.15.3-179.7-54.6-166.922.900113.7F493 G601F493-Q603 HydrophobicContact CB-CB 4.26Å; F493-Q603 HydrophobicContact CD1-CB 3.96Å; F493-Q603 HydrophobicContact CD2-CB 4.3Å; F493-Q603 VanDerWaalsContact CD2-OE1 3.22Å; F493-Q603 HydrophobicContact CE1-CB 4.42Å; F493-Q603 VanDerWaalsContact CE2-OE1 3.31Å; F493-Q603 HydrophobicContact CG-CB 3.88Å; G601-Q603 VanDerWaalsContact C-N 3.3Å; G601-Q603 PolarHBondContact O-N 3.13Å
604T82.4Confident83Confident5 Ų546.6 Ų46.63%0.03127%0.268CS..SBendtrans-121.5175.3-163.377.90000113.2W488 F493 I600 G601 L602 S606 A607W488-T604 HydrophobicContact CD2-CG2 3.75Å; W488-T604 HydrophobicContact CE3-CG2 3.92Å; W488-T604 HydrophobicContact CG-CG2 4.44Å; W488-T604 HydrophobicContact CH2-CG2 3.9Å; W488-T604 HydrophobicContact CZ2-CG2 3.68Å; W488-T604 HydrophobicContact CZ3-CG2 3.98Å; F493-T604 HydrophobicContact CB-CG2 4.49Å; F493-T604 HydrophobicContact CD1-CG2 3.84Å; I600-T604 WeakPolarHBondContact O-CG2 3.44Å; G601-T604 PolarHBondContact O-N 3.14Å; G601-T604 VanDerWaalsContact O-N 3.16Å; G601-T604 PolarHBondContact O-OG1 3.47Å; L602-T604 PolarHBondContact O-N 3.38Å; T604-S606 PolarHBondContact O-N 2.83Å; T604-S606 VanDerWaalsContact OG1-CB 3.32Å; T604-S606 WeakPolarHBondContact OG1-CB 3.28Å; T604-S606 PolarHBondContact OG1-N 3.48Å; T604-S606 VanDerWaalsContact OG1-N 3.12Å; T604-S606 PolarHBondContact OG1-OG 2.84Å; T604-A607 PolarHBondContact O-N 3.21Å
605S80.7Confident82.7Confident50 Ų5053.9 Ų53.935%0.3530%0.3SS..G310 helixtrans-63.9-12.1170.837.80000114.2H495H495-S605 PolarHBondContact CE1-OG 2.91Å; H495-S605 VanDerWaalsContact CE1-OG 3.29Å; H495-S605 PolarHBondContact NE2-OG 2.77Å; H495-S605 VanDerWaalsContact NE2-OG 3.17Å
606S82.4Confident82.3Confident11 Ų1157.8 Ų57.88%0.07732%0.319CS..G310 helixtrans-67.9-37.2174.7-57.20000113.1W544 T604 K608 F620W544-S606 WeakPolarHBondContact CH2-O 3.32Å; W544-S606 WeakPolarHBondContact CZ3-O 3.32Å; T604-S606 PolarHBondContact O-N 2.83Å; T604-S606 VanDerWaalsContact OG1-CB 3.32Å; T604-S606 WeakPolarHBondContact OG1-CB 3.28Å; T604-S606 PolarHBondContact OG1-N 3.48Å; T604-S606 VanDerWaalsContact OG1-N 3.12Å; T604-S606 PolarHBondContact OG1-OG 2.84Å; S606-K608 VanDerWaalsContact C-N 3.35Å; S606-K608 PolarHBondContact O-N 3.1Å; S606-F620 WeakPolarHBondContact O-CZ 3.31Å
607A84.1Confident82.2Confident25 Ų2559.8 Ų59.821%0.20733%0.329CS..G310 helixtrans-871.7-176.100000114.8W544 G601 L602 T604 D609W544-A607 HydrophobicContact CH2-CB 4.14Å; W544-A607 HydrophobicContact CZ2-CB 3.98Å; G601-A607 WeakPolarHBondContact O-CB 3.27Å; L602-A607 HydrophobicContact CD2-CB 4.48Å; T604-A607 PolarHBondContact O-N 3.21Å; A607-D609 PolarHBondContact O-N 2.66Å
608K83Confident82.1Confident140 Ų14063.7 Ų63.761%0.60934%0.343SS*.  trans-78.3112.7-178.5-64.9-173.3179.7-173.70110.8S606S606-K608 VanDerWaalsContact C-N 3.35Å; S606-K608 PolarHBondContact O-N 3.1Å
609D79.4Confident82Confident65 Ų6563.6 Ų63.635%0.34834%0.343SS..  trans-62.5139.5165.4-158.2-19.8000109.7A607 S611 S621 L624A607-D609 PolarHBondContact O-N 2.66Å; D609-S611 PolarHBondContact OD1-N 3.47Å; D609-S621 VanDerWaalsContact CG-OG 3.29Å; D609-S621 PolarHBondContact OD1-OG 3.21Å; D609-S621 VanDerWaalsContact OD2-CB 3.24Å; D609-S621 WeakPolarHBondContact OD2-CB 3.41Å; D609-S621 PolarHBondContact OD2-OG 2.96Å; D609-L624 HydrophobicContact CB-CD1 3.6Å
610T72.7Confident82.2Confident75 Ų7562.9 Ų62.946%0.4634%0.34SS..  trans-102.45.3174.153.80000112.5R551 G612R551-T610 PolarHBondContact NH1-OG1 3.33Å; R551-T610 PolarHBondContact NH2-OG1 2.74Å; T610-G612 PolarHBondContact O-N 2.87Å; T610-G612 VanDerWaalsContact O-N 3.16Å
611S69.7Low82.3Confident108 Ų10863.7 Ų63.776%0.75535%0.347SS*.  trans51.239175.2-61.80000113.5D609D609-S611 PolarHBondContact OD1-N 3.47Å
612G71.1Confident82.5Confident13 Ų1369 Ų6913%0.13437%0.367CS..  trans-87.7151.8-166.600000114.4T610 E617T610-G612 PolarHBondContact O-N 2.87Å; T610-G612 VanDerWaalsContact O-N 3.16Å; G612-E617 VanDerWaalsContact C-OE2 3.29Å; G612-E617 VanDerWaalsContact CA-CD 3.48Å; G612-E617 WeakPolarHBondContact CA-OE2 3.45Å
613S74.8Confident82.7Confident96 Ų9664.9 Ų64.967%0.67135%0.346SS*.  trans-89.6-13.7-171.566.40000114.3E617 K618S613-E617 PolarHBondContact N-OE2 3.49Å; S613-K618 WeakPolarHBondContact O-CE 3.42Å; S613-K618 PolarHBondContact O-NZ 2.97Å
614N85.4Confident83.1Confident73 Ų7359.9 Ų59.939%0.3932%0.323SS..SBendtrans-79.9166.9-17589.351000112.8I616 E617 K618N614-I616 VanDerWaalsContact C-N 3.31Å; N614-I616 PolarHBondContact O-N 2.9Å; N614-I616 WeakPolarHBondContact OD1-CA 3.41Å; N614-I616 WeakPolarHBondContact OD1-CB 3.47Å; N614-I616 PolarHBondContact OD1-N 2.85Å; N614-E617 PolarHBondContact N-OE2 3.18Å; N614-E617 VanDerWaalsContact N-OE2 3.15Å; N614-E617 WeakPolarHBondContact ND2-CG 3.41Å; N614-E617 PolarHBondContact ND2-OE1 3.45Å; N614-E617 PolarHBondContact ND2-OE2 3.11Å; N614-E617 PolarHBondContact O-N 3.35Å; N614-E617 PolarHBondContact OD1-N 2.86Å; N614-E617 VanDerWaalsContact OD1-N 3.08Å; N614-K618 WeakPolarHBondContact O-CB 3.19Å; N614-K618 WeakPolarHBondContact O-CG 3.42Å; N614-K618 PolarHBondContact O-N 3.22Å
615K84.5Confident83.2Confident162 Ų16267 Ų6770%0.70436%0.356SS*.Hα-helixtrans-58.3-41.4-175.5-171.7-166.4173.4-158.80112.4A619K615-A619 WeakPolarHBondContact O-CB 3.18Å; K615-A619 PolarHBondContact O-N 2.74Å
616I85.6Confident83.3Confident87 Ų8765.7 Ų65.745%0.44634%0.343SS..Hα-helixtrans-71.3-44.3-178-59.3166.4000109.5F550 W553 N614 K618 A619 F620F550-I616 HydrophobicContact CE1-CD1 4.32Å; W553-I616 HydrophobicContact CH2-CG2 3.89Å; W553-I616 WeakPolarHBondContact CH2-O 3.33Å; W553-I616 HydrophobicContact CZ3-CG2 3.71Å; N614-I616 VanDerWaalsContact C-N 3.31Å; N614-I616 PolarHBondContact O-N 2.9Å; N614-I616 WeakPolarHBondContact OD1-CA 3.41Å; N614-I616 WeakPolarHBondContact OD1-CB 3.47Å; N614-I616 PolarHBondContact OD1-N 2.85Å; I616-K618 PolarHBondContact O-N 2.95Å; I616-A619 WeakPolarHBondContact O-CB 3.32Å; I616-A619 PolarHBondContact O-N 3.48Å; I616-A619 VanDerWaalsContact O-N 3.15Å; I616-F620 PolarHBondContact O-N 2.85Å
617E88Confident83.5Confident49 Ų4965.2 Ų65.223%0.22934%0.34CS..Hα-helixtrans-62.5-41.9177.4-69165.2153.300111.9G612 S613 N614 A619 F620 S621G612-E617 VanDerWaalsContact C-OE2 3.29Å; G612-E617 VanDerWaalsContact CA-CD 3.48Å; G612-E617 WeakPolarHBondContact CA-OE2 3.45Å; S613-E617 PolarHBondContact N-OE2 3.49Å; N614-E617 PolarHBondContact N-OE2 3.18Å; N614-E617 VanDerWaalsContact N-OE2 3.15Å; N614-E617 WeakPolarHBondContact ND2-CG 3.41Å; N614-E617 PolarHBondContact ND2-OE1 3.45Å; N614-E617 PolarHBondContact ND2-OE2 3.11Å; N614-E617 PolarHBondContact O-N 3.35Å; N614-E617 PolarHBondContact OD1-N 2.86Å; N614-E617 VanDerWaalsContact OD1-N 3.08Å; E617-A619 VanDerWaalsContact C-N 3.33Å; E617-A619 PolarHBondContact O-N 3.03Å; E617-F620 WeakPolarHBondContact O-CB 3.3Å; E617-F620 PolarHBondContact O-N 3.37Å; E617-F620 VanDerWaalsContact O-N 3.1Å; E617-S621 PolarHBondContact O-N 2.87Å; E617-S621 PolarHBondContact O-OG 3.29Å
618K87.6Confident83.5Confident114 Ų11466.9 Ų66.950%0.49635%0.348SS..Hα-helixtrans-64.9-33.6173.3-74.7170.4172.2156.40113.5S613 N614 I616 F620 R622S613-K618 WeakPolarHBondContact O-CE 3.42Å; S613-K618 PolarHBondContact O-NZ 2.97Å; N614-K618 WeakPolarHBondContact O-CB 3.19Å; N614-K618 WeakPolarHBondContact O-CG 3.42Å; N614-K618 PolarHBondContact O-N 3.22Å; I616-K618 PolarHBondContact O-N 2.95Å; K618-F620 VanDerWaalsContact C-N 3.34Å; K618-R622 PolarHBondContact O-N 2.73Å; K618-R622 PolarHBondContact O-NH1 3.25Å
619A87.8Confident83.1Confident4 Ų464 Ų643%0.03334%0.336CS..Hα-helixtrans-69.3-34.9171.800000111.5W553 K615 I616 E617 R622 S623W553-A619 HydrophobicContact CH2-CB 3.97Å; W553-A619 HydrophobicContact CZ2-CB 3.87Å; K615-A619 WeakPolarHBondContact O-CB 3.18Å; K615-A619 PolarHBondContact O-N 2.74Å; I616-A619 WeakPolarHBondContact O-CB 3.32Å; I616-A619 PolarHBondContact O-N 3.48Å; I616-A619 VanDerWaalsContact O-N 3.15Å; E617-A619 VanDerWaalsContact C-N 3.33Å; E617-A619 PolarHBondContact O-N 3.03Å; A619-R622 PolarHBondContact O-N 3.16Å; A619-S623 PolarHBondContact O-N 2.7Å
620F91Very high83Confident1 Ų161.1 Ų61.10%0.00432%0.321CS..Hα-helixtrans-68.5-44.5175.7-171.2-106.7000112.2W544 R551 W553 S606 I616 E617 K618 R622 S623 L624W544-F620 HydrophobicContact CZ3-CE2 4.3Å; W544-F620 HydrophobicContact CZ3-CZ 4.42Å; R551-F620 VanDerWaalsContact CD-CE2 3.45Å; R551-F620 HydrophobicContact CG-CD2 4.31Å; R551-F620 HydrophobicContact CG-CE2 4.11Å; W553-F620 AromaticContact CD2-CD2 3.89Å; W553-F620 HydrophobicContact CD2-CD2 3.89Å; W553-F620 AromaticContact CE3-CD2 3.68Å; W553-F620 HydrophobicContact CE3-CD2 3.68Å; W553-F620 HydrophobicContact CE3-CE2 4.41Å; W553-F620 HydrophobicContact CH2-CB 3.71Å; W553-F620 HydrophobicContact CH2-CD2 4.26Å; W553-F620 HydrophobicContact CH2-CG 4.5Å; W553-F620 HydrophobicContact CZ2-CB 4.16Å; W553-F620 HydrophobicContact CZ2-CD2 4.42Å; W553-F620 HydrophobicContact CZ3-CB 3.92Å; W553-F620 AromaticContact CZ3-CD2 3.87Å; W553-F620 HydrophobicContact CZ3-CD2 3.87Å; W553-F620 HydrophobicContact CZ3-CG 4.33Å; S606-F620 WeakPolarHBondContact O-CZ 3.31Å; I616-F620 PolarHBondContact O-N 2.85Å; E617-F620 WeakPolarHBondContact O-CB 3.3Å; E617-F620 PolarHBondContact O-N 3.37Å; E617-F620 VanDerWaalsContact O-N 3.1Å; K618-F620 VanDerWaalsContact C-N 3.34Å; F620-R622 VanDerWaalsContact C-N 3.28Å; F620-R622 PolarHBondContact O-N 2.94Å; F620-S623 WeakPolarHBondContact O-CA 3.14Å; F620-S623 WeakPolarHBondContact O-CB 3.28Å; F620-S623 PolarHBondContact O-N 2.8Å; F620-S623 PolarHBondContact O-OG 2.92Å; F620-L624 HydrophobicContact CD1-CD1 3.98Å; F620-L624 HydrophobicContact CD1-CG 4.33Å; F620-L624 HydrophobicContact CE1-CD1 3.57Å; F620-L624 HydrophobicContact CE1-CD2 4.33Å; F620-L624 HydrophobicContact CE1-CG 4.02Å; F620-L624 HydrophobicContact CZ-CD1 4.18Å; F620-L624 HydrophobicContact CZ-CD2 4.1Å; F620-L624 HydrophobicContact CZ-CG 4.22Å; F620-L624 PolarHBondContact O-N 3.29Å
621S88.8Confident83.5Confident37 Ų3759 Ų5926%0.25931%0.306SS..Hα-helixtrans-59.8-37.1172.6-57.70000112.1D609 E617 H625D609-S621 VanDerWaalsContact CG-OG 3.29Å; D609-S621 PolarHBondContact OD1-OG 3.21Å; D609-S621 VanDerWaalsContact OD2-CB 3.24Å; D609-S621 WeakPolarHBondContact OD2-CB 3.41Å; D609-S621 PolarHBondContact OD2-OG 2.96Å; E617-S621 PolarHBondContact O-N 2.87Å; E617-S621 PolarHBondContact O-OG 3.29Å; S621-H625 PolarHBondContact O-N 3.16Å
622R88.3Confident83.6Confident110 Ų11055.4 Ų55.442%0.41528%0.283SS..Hα-helixtrans-64.3-42.7169.3-74.9-167.3-56.7-86.82.1112.3G583 K618 A619 F620 L624 H625 R626G583-R622 VanDerWaalsContact O-CZ 3.24Å; G583-R622 PolarHBondContact O-NE 2.94Å; G583-R622 PolarHBondContact O-NH2 2.95Å; K618-R622 PolarHBondContact O-N 2.73Å; K618-R622 PolarHBondContact O-NH1 3.25Å; A619-R622 PolarHBondContact O-N 3.16Å; F620-R622 VanDerWaalsContact C-N 3.28Å; F620-R622 PolarHBondContact O-N 2.94Å; R622-L624 VanDerWaalsContact C-N 3.3Å; R622-L624 PolarHBondContact O-N 3.4Å; R622-H625 PolarHBondContact O-N 3.06Å; R622-H625 VanDerWaalsContact O-N 3.12Å; R622-R626 WeakPolarHBondContact O-CB 3.3Å; R622-R626 PolarHBondContact O-N 2.88Å
623S89.5Confident83.5Confident0 Ų055.7 Ų55.70%028%0.281CS..Hα-helixtrans-59.5-40.3178.283.50000112.2P554 L582 A619 F620 H625 R626 A627P554-S623 WeakPolarHBondContact CD-OG 3.38Å; L582-S623 WeakPolarHBondContact O-CB 3.5Å; A619-S623 PolarHBondContact O-N 2.7Å; F620-S623 WeakPolarHBondContact O-CA 3.14Å; F620-S623 WeakPolarHBondContact O-CB 3.28Å; F620-S623 PolarHBondContact O-N 2.8Å; F620-S623 PolarHBondContact O-OG 2.92Å; S623-H625 VanDerWaalsContact C-N 3.31Å; S623-H625 PolarHBondContact O-N 3.44Å; S623-R626 PolarHBondContact O-N 3.06Å; S623-A627 WeakPolarHBondContact O-CB 3.28Å; S623-A627 PolarHBondContact O-N 3.46Å
624L88.3Confident83.6Confident33 Ų3351.3 Ų51.317%0.17325%0.25CS..Hα-helixtrans-69.7-25.7177.1-66.9179.1000113.1W544 P554 D609 F620 R622 P628W544-L624 HydrophobicContact CH2-CD2 3.9Å; P554-L624 HydrophobicContact CG-CD2 4.4Å; D609-L624 HydrophobicContact CB-CD1 3.6Å; F620-L624 HydrophobicContact CD1-CD1 3.98Å; F620-L624 HydrophobicContact CD1-CG 4.33Å; F620-L624 HydrophobicContact CE1-CD1 3.57Å; F620-L624 HydrophobicContact CE1-CD2 4.33Å; F620-L624 HydrophobicContact CE1-CG 4.02Å; F620-L624 HydrophobicContact CZ-CD1 4.18Å; F620-L624 HydrophobicContact CZ-CD2 4.1Å; F620-L624 HydrophobicContact CZ-CG 4.22Å; F620-L624 PolarHBondContact O-N 3.29Å; R622-L624 VanDerWaalsContact C-N 3.3Å; R622-L624 PolarHBondContact O-N 3.4Å; L624-P628 WeakPolarHBondContact O-CD 3.35Å; L624-P628 WeakPolarHBondContact O-CG 3.45Å
625H84.4Confident83Confident153 Ų15348 Ų4871%0.70823%0.232SC*.Hα-helixtrans-83.2-38.4173.5-173.351.5000112.8S621 R622 S623S621-H625 PolarHBondContact O-N 3.16Å; R622-H625 PolarHBondContact O-N 3.06Å; R622-H625 VanDerWaalsContact O-N 3.12Å; S623-H625 VanDerWaalsContact C-N 3.31Å; S623-H625 PolarHBondContact O-N 3.44Å
626R83.5Confident82.2Confident24 Ų2440.5 Ų40.59%0.09120%0.2CC..Hα-helixtrans-74.5-43.8-179.2-81.5-163.3178.8173-0.9113.1E267 F268 E271 E585 R622 S623 K629 A630E267-R626 IonicContact OE2-NH2 2.74Å; E267-R626 PolarHBondContact OE2-NH2 2.75Å; F268-R626 HydrophobicContact CD2-CB 4.23Å; F268-R626 HydrophobicContact CD2-CG 3.68Å; F268-R626 HydrophobicContact CE2-CB 3.58Å; F268-R626 HydrophobicContact CE2-CG 3.57Å; F268-R626 VanDerWaalsContact CZ-O 3.25Å; F268-R626 WeakPolarHBondContact CZ-O 3.37Å; E271-R626 IonicContact OE1-CZ 3.78Å; E271-R626 IonicContact OE1-NE 2.69Å; E271-R626 IonicContact OE1-NH1 3.42Å; E271-R626 PolarHBondContact OE1-NH1 3.19Å; E271-R626 WeakPolarHBondContact OE2-CD 3.08Å; E271-R626 IonicContact OE2-CZ 3.41Å; E271-R626 IonicContact OE2-NE 3.14Å; E271-R626 PolarHBondContact OE2-NE 2.97Å; E271-R626 VanDerWaalsContact OE2-NE 3.14Å; E271-R626 IonicContact OE2-NH1 3.45Å; E271-R626 PolarHBondContact OE2-NH1 3.16Å; E271-R626 IonicContact OE2-NH2 3.52Å; E585-R626 IonicContact OE1-CZ 2.71Å; E585-R626 IonicContact OE1-NH1 3.82Å; E585-R626 PolarHBondContact OE1-NH1 2.82Å; E585-R626 IonicContact OE1-NH2 3.96Å; R622-R626 WeakPolarHBondContact O-CB 3.3Å; R622-R626 PolarHBondContact O-N 2.88Å; S623-R626 PolarHBondContact O-N 3.06Å; R626-K629 PolarHBondContact O-N 3.31Å; R626-A630 PolarHBondContact O-N 3.11Å; R626-A630 VanDerWaalsContact O-N 3.16Å
627A87.2Confident81.3Confident0 Ų038.1 Ų38.10%019%0.187CC..Hα-helixtrans-60.2-38-172.400000115.9I542 P554 L582 Y598 S623 A630 H631I542-A627 HydrophobicContact CG2-CB 4.49Å; P554-A627 HydrophobicContact CB-CB 3.5Å; P554-A627 HydrophobicContact CG-CB 4.13Å; L582-A627 HydrophobicContact CD1-CB 3.74Å; Y598-A627 HydrophobicContact CD2-CB 4.41Å; Y598-A627 HydrophobicContact CE2-CB 3.56Å; S623-A627 WeakPolarHBondContact O-CB 3.28Å; S623-A627 PolarHBondContact O-N 3.46Å; A627-A630 PolarHBondContact O-N 2.7Å; A627-H631 VanDerWaalsContact O-CB 3.27Å; A627-H631 WeakPolarHBondContact O-CB 3.45Å; A627-H631 PolarHBondContact O-N 2.9Å
628P82.9Confident80.4Confident60 Ų6035.8 Ų35.839%0.3918%0.176SC..Hα-helixtrans-60.8-44.1175.3-24.133.7000113.3Y598 L624 H631 A632Y598-P628 WeakPolarHBondContact OH-CD 3.38Å; Y598-P628 WeakPolarHBondContact OH-CG 3.47Å; L624-P628 WeakPolarHBondContact O-CD 3.35Å; L624-P628 WeakPolarHBondContact O-CG 3.45Å; P628-H631 PolarHBondContact O-N 3.45Å; P628-A632 WeakPolarHBondContact O-CB 3.31Å; P628-A632 PolarHBondContact O-N 3.31Å
629K75.3Confident79.4Confident80 Ų8032.3 Ų32.335%0.34816%0.163SC..Hα-helixtrans-68.4-38.2179.4-170.2-175.6158.3-165.60110.9F268 D269 R626 L633F268-K629 HydrophobicContact CD1-CD 3.44Å; F268-K629 VanDerWaalsContact CD1-CD 3.44Å; F268-K629 VanDerWaalsContact CD1-CE 3.41Å; F268-K629 HydrophobicContact CD1-CG 4.08Å; F268-K629 HydrophobicContact CE1-CB 3.62Å; F268-K629 HydrophobicContact CE1-CD 3.38Å; F268-K629 HydrophobicContact CE1-CG 3.45Å; F268-K629 VanDerWaalsContact CE1-CG 3.45Å; F268-K629 HydrophobicContact CG-CD 4.37Å; F268-K629 HydrophobicContact CZ-CB 3.8Å; F268-K629 HydrophobicContact CZ-CD 4.31Å; F268-K629 HydrophobicContact CZ-CG 4.17Å; D269-K629 IonicContact OD1-NZ 3.24Å; D269-K629 PolarHBondContact OD1-NZ 2.95Å; R626-K629 PolarHBondContact O-N 3.31Å; K629-L633 HydrophobicContact CG-CD1 4.36Å; K629-L633 WeakPolarHBondContact O-CD1 3.39Å; K629-L633 WeakPolarHBondContact O-CG 3.35Å; K629-L633 PolarHBondContact O-N 2.91Å
630A76.2Confident78.3Confident5 Ų535.3 Ų35.34%0.04118%0.175CC..Hα-helixtrans-66.3-42.9175.200000112.2F268 I542 L582 R626 A627 L633 Y634F268-A630 HydrophobicContact CZ-CB 3.93Å; I542-A630 HydrophobicContact CD1-CB 3.88Å; I542-A630 HydrophobicContact CG1-CB 4.01Å; L582-A630 HydrophobicContact CD1-CB 4.46Å; R626-A630 PolarHBondContact O-N 3.11Å; R626-A630 VanDerWaalsContact O-N 3.16Å; A627-A630 PolarHBondContact O-N 2.7Å; A630-L633 PolarHBondContact O-N 3.11Å; A630-Y634 PolarHBondContact O-N 3.23Å
631H83.2Confident76.9Confident29 Ų2939.3 Ų39.313%0.13419%0.194CC..Hα-helixtrans-66-44.7178.8175.9-100.6000111.8I542 Y598 E599 A627 P628 L633 Y634 V635 M648 A650I542-H631 HydrophobicContact CB-CB 4.15Å; I542-H631 HydrophobicContact CG1-CB 4.15Å; I542-H631 HydrophobicContact CG2-CB 4.44Å; Y598-H631 HydrophobicContact CD1-CB 3.72Å; Y598-H631 AromaticContact CD1-CD2 3.85Å; Y598-H631 AromaticContact CD1-CG 3.56Å; Y598-H631 AromaticContact CD1-ND1 3.97Å; Y598-H631 HydrophobicContact CE1-CB 4.07Å; Y598-H631 HydrophobicContact CG-CB 4.48Å; E599-H631 WeakPolarHBondContact CG-CE1 3.41Å; E599-H631 WeakPolarHBondContact CG-NE2 3.32Å; E599-H631 IonicContact OE1-CD2 2.69Å; E599-H631 IonicContact OE1-CE1 2.7Å; E599-H631 CovalentContact OE1-NE2 1.8Å; E599-H631 IonicContact OE1-NE2 2.74Å; E599-H631 PolarHBondContact OE1-NE2 3.38Å; E599-H631 IonicContact OE2-NE2 3.67Å; A627-H631 VanDerWaalsContact O-CB 3.27Å; A627-H631 WeakPolarHBondContact O-CB 3.45Å; A627-H631 PolarHBondContact O-N 2.9Å; P628-H631 PolarHBondContact O-N 3.45Å; H631-L633 PolarHBondContact O-N 3.45Å; H631-Y634 PolarHBondContact O-N 3.42Å; H631-V635 WeakPolarHBondContact O-CB 3.29Å; H631-V635 WeakPolarHBondContact O-CG2 3.16Å; H631-V635 PolarHBondContact O-N 2.64Å; H631-M648 WeakPolarHBondContact NE2-CE 3.4Å; H631-A650 VanDerWaalsContact CE1-CB 3.45Å; H631-A650 WeakPolarHBondContact CE1-CB 3.23Å
632A72.3Confident75.6Confident33 Ų3338.8 Ų38.827%0.27319%0.194SC..Hα-helixtrans-55.3-39.5173.500000112.4P628 N636 L653P628-A632 WeakPolarHBondContact O-CB 3.31Å; P628-A632 PolarHBondContact O-N 3.31Å; A632-N636 WeakPolarHBondContact O-CB 3.46Å; A632-N636 PolarHBondContact O-N 3.36Å; A632-L653 HydrophobicContact CB-CD1 4.01Å
633L69Low74.5Confident20 Ų2033.7 Ų33.711%0.10518%0.175CC..Hα-helixtrans-71.5-42177.7-82.1161000113.5F268 I272 K629 A630 H631 N636 H637 L659F268-L633 HydrophobicContact CE1-CD1 4.47Å; I272-L633 HydrophobicContact CB-CD1 4.41Å; I272-L633 HydrophobicContact CD1-CD1 3.16Å; I272-L633 HydrophobicContact CG1-CD1 3.5Å; I272-L633 HydrophobicContact CG2-CD1 3.97Å; K629-L633 HydrophobicContact CG-CD1 4.36Å; K629-L633 WeakPolarHBondContact O-CD1 3.39Å; K629-L633 WeakPolarHBondContact O-CG 3.35Å; K629-L633 PolarHBondContact O-N 2.91Å; A630-L633 PolarHBondContact O-N 3.11Å; H631-L633 PolarHBondContact O-N 3.45Å; L633-N636 PolarHBondContact O-N 3.26Å; L633-H637 WeakPolarHBondContact O-CB 3.25Å; L633-H637 PolarHBondContact O-N 2.96Å; L633-L659 HydrophobicContact CD2-CD1 3.61Å; L633-L659 HydrophobicContact CG-CD1 4.47Å
634Y76.1Confident73.4Confident4 Ų436 Ų362%0.01619%0.19CC..Hα-helixtrans-59.6-47.6171.9171.3-90.8000111.2R538 A540 Q541 A630 H631 N636 H637 V638 M648R538-Y634 PolarHBondContact NE-OH 2.96Å; R538-Y634 VanDerWaalsContact NE-OH 3.13Å; A540-Y634 HydrophobicContact CB-CD2 3.92Å; A540-Y634 HydrophobicContact CB-CE2 4.17Å; A540-Y634 WeakPolarHBondContact O-CD2 3.39Å; Q541-Y634 VanDerWaalsContact CA-CE2 3.47Å; Q541-Y634 HydrophobicContact CB-CE1 4.29Å; Q541-Y634 HydrophobicContact CB-CE2 3.87Å; Q541-Y634 HydrophobicContact CG-CE1 3.98Å; Q541-Y634 HydrophobicContact CG-CE2 4.46Å; A630-Y634 PolarHBondContact O-N 3.23Å; H631-Y634 PolarHBondContact O-N 3.42Å; Y634-N636 PolarHBondContact O-N 3.44Å; Y634-H637 PolarHBondContact O-N 2.99Å; Y634-V638 HydrophobicContact CD1-CG2 4.26Å; Y634-V638 HydrophobicContact CD2-CG2 4.34Å; Y634-V638 HydrophobicContact CE1-CG2 3.74Å; Y634-V638 HydrophobicContact CE2-CG2 3.88Å; Y634-V638 WeakPolarHBondContact O-CG2 3.48Å; Y634-V638 PolarHBondContact O-N 3.1Å; Y634-M648 HydrophobicContact CD1-CE 4.16Å; Y634-M648 HydrophobicContact CE1-CE 3.61Å; Y634-M648 HydrophobicContact CE1-SD 3.69Å
635V74.7Confident72.6Confident2 Ų235.5 Ų35.51%0.01219%0.187CC..Hα-helixtrans-59-48.4177.1166.80000111.1H631 H637 V638 L639 L645 A650H631-V635 WeakPolarHBondContact O-CB 3.29Å; H631-V635 WeakPolarHBondContact O-CG2 3.16Å; H631-V635 PolarHBondContact O-N 2.64Å; V635-H637 VanDerWaalsContact C-N 3.33Å; V635-H637 PolarHBondContact O-N 3.16Å; V635-V638 PolarHBondContact O-N 3.4Å; V635-L639 HydrophobicContact CG1-CD1 3.7Å; V635-L639 HydrophobicContact CG1-CG 4.43Å; V635-L639 WeakPolarHBondContact O-CB 3.19Å; V635-L639 VanDerWaalsContact O-CG 3.27Å; V635-L639 WeakPolarHBondContact O-CG 3.47Å; V635-L639 PolarHBondContact O-N 3.25Å; V635-L645 HydrophobicContact CB-CD1 4.28Å; V635-L645 HydrophobicContact CG1-CD1 3.83Å; V635-L645 HydrophobicContact CG2-CD1 4.19Å; V635-A650 HydrophobicContact CG1-CB 4.42Å; V635-A650 HydrophobicContact CG2-CB 3.72Å
636N66Low72Confident5 Ų531.2 Ų31.23%0.02717%0.169CC..Hα-helixtrans-56.4-43.8175.7-179.3-48.1000112.2A632 L633 Y634 K640 L658A632-N636 WeakPolarHBondContact O-CB 3.46Å; A632-N636 PolarHBondContact O-N 3.36Å; L633-N636 PolarHBondContact O-N 3.26Å; Y634-N636 PolarHBondContact O-N 3.44Å; N636-K640 WeakPolarHBondContact O-CB 3.46Å; N636-K640 WeakPolarHBondContact O-CG 3.27Å; N636-K640 PolarHBondContact O-N 3.31Å; N636-K640 VanDerWaalsContact O-N 3.08Å; N636-K640 WeakPolarHBondContact OD1-CD 3.49Å; N636-K640 WeakPolarHBondContact OD1-CE 3.37Å; N636-K640 PolarHBondContact OD1-NZ 2.87Å; N636-L658 HydrophobicContact CB-CD2 4.28Å; N636-L658 WeakPolarHBondContact ND2-CA 3.45Å; N636-L658 VanDerWaalsContact ND2-CD2 3.34Å; N636-L658 WeakPolarHBondContact ND2-CD2 3.38Å
637H67Low71.1Confident37 Ų3731.3 Ų31.317%0.17117%0.174CC..Hα-helixtrans-65.4-48.6177.9-174.6101.3000112.1L633 Y634 V635 L639 K640 Q641L633-H637 WeakPolarHBondContact O-CB 3.25Å; L633-H637 PolarHBondContact O-N 2.96Å; Y634-H637 PolarHBondContact O-N 2.99Å; V635-H637 VanDerWaalsContact C-N 3.33Å; V635-H637 PolarHBondContact O-N 3.16Å; H637-L639 PolarHBondContact O-N 3.4Å; H637-K640 PolarHBondContact O-N 2.77Å; H637-Q641 VanDerWaalsContact O-CG 3.31Å; H637-Q641 WeakPolarHBondContact O-CG 3.36Å; H637-Q641 PolarHBondContact O-N 3.3Å
638V69.4Low70.2Confident0 Ų031.5 Ų31.50%018%0.175CC..Hα-helixtrans-61.2-45.2179.7179.90000111.2L451 Y634 V635 K640 Q641 L643 L645L451-V638 HydrophobicContact CD2-CG2 4.14Å; Y634-V638 HydrophobicContact CD1-CG2 4.26Å; Y634-V638 HydrophobicContact CD2-CG2 4.34Å; Y634-V638 HydrophobicContact CE1-CG2 3.74Å; Y634-V638 HydrophobicContact CE2-CG2 3.88Å; Y634-V638 WeakPolarHBondContact O-CG2 3.48Å; Y634-V638 PolarHBondContact O-N 3.1Å; V635-V638 PolarHBondContact O-N 3.4Å; V638-K640 PolarHBondContact O-N 3.21Å; V638-Q641 PolarHBondContact O-N 2.82Å; V638-L643 HydrophobicContact CG1-CB 3.58Å; V638-L643 HydrophobicContact CG1-CD1 4.33Å; V638-L643 PolarHBondContact O-N 2.73Å; V638-L645 HydrophobicContact CB-CD2 4.23Å; V638-L645 HydrophobicContact CG1-CD2 3.68Å; V638-L645 HydrophobicContact CG1-CG 4.09Å
639L67.6Low69.1Low42 Ų4235.4 Ų35.422%0.2219%0.187CC..Hα-helixtrans-63.8-40.6179.2-69.4170.6000112.7V635 H637 Q641 G642 L645 Q652V635-L639 HydrophobicContact CG1-CD1 3.7Å; V635-L639 HydrophobicContact CG1-CG 4.43Å; V635-L639 WeakPolarHBondContact O-CB 3.19Å; V635-L639 VanDerWaalsContact O-CG 3.27Å; V635-L639 WeakPolarHBondContact O-CG 3.47Å; V635-L639 PolarHBondContact O-N 3.25Å; H637-L639 PolarHBondContact O-N 3.4Å; L639-Q641 PolarHBondContact O-N 3.42Å; L639-G642 PolarHBondContact O-N 2.87Å; L639-L645 HydrophobicContact CD1-CD1 4.4Å; L639-L645 HydrophobicContact CD2-CD1 4.08Å; L639-L645 HydrophobicContact CD2-CG 4.36Å; L639-L645 HydrophobicContact CG-CD1 3.95Å; L639-Q652 HydrophobicContact CD1-CB 4.27Å; L639-Q652 HydrophobicContact CD1-CG 4.07Å
640K63.3Low68.4Low66 Ų6632.4 Ų32.429%0.28718%0.178SC..Hα-helixtrans-62.8-29.8175.4-83.2173.3175.5161.20113.6N636 H637 V638 G642 L659 L661N636-K640 WeakPolarHBondContact O-CB 3.46Å; N636-K640 WeakPolarHBondContact O-CG 3.27Å; N636-K640 PolarHBondContact O-N 3.31Å; N636-K640 VanDerWaalsContact O-N 3.08Å; N636-K640 WeakPolarHBondContact OD1-CD 3.49Å; N636-K640 WeakPolarHBondContact OD1-CE 3.37Å; N636-K640 PolarHBondContact OD1-NZ 2.87Å; H637-K640 PolarHBondContact O-N 2.77Å; V638-K640 PolarHBondContact O-N 3.21Å; K640-G642 PolarHBondContact O-N 3.14Å; K640-L659 PolarHBondContact NZ-O 3.14Å; K640-L661 HydrophobicContact CD-CD2 4.13Å; K640-L661 HydrophobicContact CD-CG 4.17Å
641Q62.4Low67.3Low86 Ų8640.7 Ų40.740%0.40222%0.215SC..THydrogen-bonded Turntrans-79.68.7175.9-64.6-68.7-1.900112.6C430 L451 H637 V638 L639 L643C430-Q641 PolarHBondContact N-O 2.75Å; C430-Q641 PolarHBondContact SG-O 3.14Å; L451-Q641 HydrophobicContact CD1-CB 3.88Å; L451-Q641 HydrophobicContact CD1-CG 3.65Å; H637-Q641 VanDerWaalsContact O-CG 3.31Å; H637-Q641 WeakPolarHBondContact O-CG 3.36Å; H637-Q641 PolarHBondContact O-N 3.3Å; V638-Q641 PolarHBondContact O-N 2.82Å; L639-Q641 PolarHBondContact O-N 3.42Å; Q641-L643 PolarHBondContact O-N 2.74Å
642G60.8Low65.9Low26 Ų2646.2 Ų46.227%0.26824%0.241SC..THydrogen-bonded Turntrans72.411.2177.800000113.6P429 L639 K640 P644P429-G642 WeakPolarHBondContact CB-O 3.15Å; L639-G642 PolarHBondContact O-N 2.87Å; K640-G642 PolarHBondContact O-N 3.14Å; G642-P644 WeakPolarHBondContact O-CD 3.25Å
643L65.2Low64.7Low2 Ų246.8 Ų46.81%0.0124%0.239CC..  trans-87.8111.3176.2-69.2173000109.3C414 P429 L451 V638 Q641C414-L643 VanDerWaalsContact SG-CD2 3.55Å; P429-L643 HydrophobicContact CB-CD2 4.05Å; L451-L643 HydrophobicContact CB-CD1 3.69Å; L451-L643 HydrophobicContact CD1-CD1 4.19Å; V638-L643 HydrophobicContact CG1-CB 3.58Å; V638-L643 HydrophobicContact CG1-CD1 4.33Å; V638-L643 PolarHBondContact O-N 2.73Å; Q641-L643 PolarHBondContact O-N 2.74Å
644P66.5Low63.8Low48 Ų4848.7 Ų48.731%0.31225%0.253SS..  trans-57.2160.2165.615.9-27.4000112.7E417 G642E417-P644 HydrophobicContact CB-CG 4.02Å; E417-P644 WeakPolarHBondContact CB-O 3.02Å; E417-P644 WeakPolarHBondContact CG-O 3.4Å; E417-P644 WeakPolarHBondContact O-CB 3.43Å; E417-P644 WeakPolarHBondContact O-CG 3.45Å; G642-P644 WeakPolarHBondContact O-CD 3.25Å
645L71.4Confident62.7Low23 Ų2356.3 Ų56.312%0.1229%0.289CS..  trans-120.170.5179.8-71.3168.9000109.6V635 V638 L639 M648 A650V635-L645 HydrophobicContact CB-CD1 4.28Å; V635-L645 HydrophobicContact CG1-CD1 3.83Å; V635-L645 HydrophobicContact CG2-CD1 4.19Å; V638-L645 HydrophobicContact CB-CD2 4.23Å; V638-L645 HydrophobicContact CG1-CD2 3.68Å; V638-L645 HydrophobicContact CG1-CG 4.09Å; L639-L645 HydrophobicContact CD1-CD1 4.4Å; L639-L645 HydrophobicContact CD2-CD1 4.08Å; L639-L645 HydrophobicContact CD2-CG 4.36Å; L639-L645 HydrophobicContact CG-CD1 3.95Å; L645-M648 HydrophobicContact CD2-CB 4.27Å; L645-M648 HydrophobicContact CD2-CG 4.47Å; L645-M648 HydrophobicContact CD2-SD 3.97Å; L645-M648 VanDerWaalsContact O-O 3.05Å; L645-A650 HydrophobicContact CD1-CB 4.24Å
646I71.4Confident61.6Low63 Ų6362.7 Ų62.732%0.32332%0.323SS..SBendtrans-87.9-33.3171.8-57.7-174.6000110.4E417 N419 M648E417-I646 WeakPolarHBondContact O-CD1 3.19Å; E417-I646 VanDerWaalsContact O-CG1 3.31Å; E417-I646 WeakPolarHBondContact O-CG1 3.47Å; E417-I646 WeakPolarHBondContact OE2-CA 3.37Å; E417-I646 PolarHBondContact OE2-N 3.06Å; N419-I646 HydrophobicContact CB-CD1 3.85Å; N419-I646 WeakPolarHBondContact OD1-CD1 3.24Å; I646-M648 PolarHBondContact O-N 2.7Å
647S65.7Low60.8Low27 Ų2768.1 Ų68.119%0.18935%0.348CS..SBendtrans-77.9-0.8178.8124.90000113.5E417 V535E417-S647 WeakPolarHBondContact OE1-CB 3.21Å; E417-S647 PolarHBondContact OE1-OG 3.47Å; E417-S647 PolarHBondContact OE2-N 2.91Å; V535-S647 WeakPolarHBondContact CG1-OG 3.12Å
648M66.9Low59.9Low4 Ų468.7 Ų68.72%0.0235%0.352CS..SBendtrans-134.7141.7178.1-70.2-178.853.500109.2R538 Q541 E599 H631 Y634 L645 I646 A650R538-M648 PolarHBondContact NH2-SD 3.47Å; R538-M648 VanDerWaalsContact NH2-SD 3.39Å; Q541-M648 HydrophobicContact CG-CE 3.99Å; Q541-M648 HydrophobicContact CG-SD 4.09Å; Q541-M648 PolarHBondContact NE2-SD 3.49Å; E599-M648 WeakPolarHBondContact OE1-CE 3.38Å; H631-M648 WeakPolarHBondContact NE2-CE 3.4Å; Y634-M648 HydrophobicContact CD1-CE 4.16Å; Y634-M648 HydrophobicContact CE1-CE 3.61Å; Y634-M648 HydrophobicContact CE1-SD 3.69Å; L645-M648 HydrophobicContact CD2-CB 4.27Å; L645-M648 HydrophobicContact CD2-CG 4.47Å; L645-M648 HydrophobicContact CD2-SD 3.97Å; L645-M648 VanDerWaalsContact O-O 3.05Å; I646-M648 PolarHBondContact O-N 2.7Å; M648-A650 PolarHBondContact O-N 3.26Å
649H61.1Low58.6Low141 Ų14173.4 Ų73.465%0.65338%0.377SS*.  trans-88.455.4-178.2-61.9-64.4000111.2E599E599-H649 HydrophobicContact CB-CB 4.45Å; E599-H649 VanDerWaalsContact CB-O 3.3Å; E599-H649 WeakPolarHBondContact CB-O 3.39Å; E599-H649 VanDerWaalsContact CG-O 3.32Å; E599-H649 WeakPolarHBondContact CG-O 3.41Å
650A59.7Low57.2Low18 Ų1874.9 Ų74.915%0.14939%0.391CS..  trans-106129.418000000110.7E599 H631 V635 L645 M648E599-A650 HydrophobicContact CG-CB 4.48Å; H631-A650 VanDerWaalsContact CE1-CB 3.45Å; H631-A650 WeakPolarHBondContact CE1-CB 3.23Å; V635-A650 HydrophobicContact CG1-CB 4.42Å; V635-A650 HydrophobicContact CG2-CB 3.72Å; L645-A650 HydrophobicContact CD1-CB 4.24Å; M648-A650 PolarHBondContact O-N 3.26Å
651E53.2Low56Low178 Ų17876 Ų7683%0.83240%0.4SS*.PPolyproline II helixtrans-74.9146.7170.3-67.9179.3171.400110.4L653E651-L653 PolarHBondContact O-N 3.47Å
652Q54Low54.7Low145 Ų14578.3 Ų78.368%0.67842%0.415SS*.PPolyproline II helixtrans-74.1116.5175.9171.5166.63.400110L639L639-Q652 HydrophobicContact CD1-CB 4.27Å; L639-Q652 HydrophobicContact CD1-CG 4.07Å
653L47.8Very low53.4Low45 Ų4580.1 Ų80.124%0.23643%0.427CS..PPolyproline II helixtrans-59.4136.1169.4-66172.5000110A632 E651 L658A632-L653 HydrophobicContact CB-CD1 4.01Å; E651-L653 PolarHBondContact O-N 3.47Å; L653-L658 HydrophobicContact CB-CD2 4.06Å
654P50.6Low51.9Low61 Ų6182 Ų8240%0.39644%0.437SS..PPolyproline II helixtrans-69.4152.2-179.532-36.8000110.7N656 E657P654-N656 WeakPolarHBondContact CB-OD1 3.41Å; P654-N656 PolarHBondContact O-N 3.1Å; P654-E657 HydrophobicContact CG-CB 4.35Å; P654-E657 HydrophobicContact CG-CG 4.08Å; P654-E657 PolarHBondContact O-N 2.89Å
655E52.2Low50Low164 Ų16485.6 Ų85.677%0.76645%0.454SS*.G310 helixtrans-57.3-30.2-168.4-70-168141.500114.2E657 L658E655-E657 VanDerWaalsContact C-N 3.27Å; E655-E657 PolarHBondContact O-N 3.08Å; E655-L658 HydrophobicContact CB-CD1 4.41Å; E655-L658 HydrophobicContact CG-CD1 4.27Å; E655-L658 WeakPolarHBondContact O-CB 3.47Å; E655-L658 PolarHBondContact O-N 2.98Å
656N50.9Low48Very low136 Ų13687 Ų8773%0.72746%0.463SS*.G310 helixtrans-70.5-16.2177.263.8-72.8000114.5P654P654-N656 WeakPolarHBondContact CB-OD1 3.41Å; P654-N656 PolarHBondContact O-N 3.1Å
657E50.2Low45.9Very low119 Ų11991.6 Ų91.656%0.55649%0.488SS*.G310 helixtrans-97.7-2.4173.6-65.7-176.2-168.600112.1P654 E655 L659P654-E657 HydrophobicContact CG-CB 4.35Å; P654-E657 HydrophobicContact CG-CG 4.08Å; P654-E657 PolarHBondContact O-N 2.89Å; E655-E657 VanDerWaalsContact C-N 3.27Å; E655-E657 PolarHBondContact O-N 3.08Å; E657-L659 PolarHBondContact O-N 2.62Å
658L47.5Very low44.2Very low48 Ų4893.9 Ų93.925%0.25150%0.501SS..SBendtrans-77.8110.3176.1-56.1178.6000110.6N636 L653 E655 S660N636-L658 HydrophobicContact CB-CD2 4.28Å; N636-L658 WeakPolarHBondContact ND2-CA 3.45Å; N636-L658 VanDerWaalsContact ND2-CD2 3.34Å; N636-L658 WeakPolarHBondContact ND2-CD2 3.38Å; L653-L658 HydrophobicContact CB-CD2 4.06Å; E655-L658 HydrophobicContact CB-CD1 4.41Å; E655-L658 HydrophobicContact CG-CD1 4.27Å; E655-L658 WeakPolarHBondContact O-CB 3.47Å; E655-L658 PolarHBondContact O-N 2.98Å; L658-S660 PolarHBondContact O-N 3.48Å
659L41.8Very low42.6Very low99 Ų9996.6 Ų96.652%0.51852%0.518SS..  trans-48.8138.6169.5-76.2160.4000111.6L633 K640 E657L633-L659 HydrophobicContact CD2-CD1 3.61Å; L633-L659 HydrophobicContact CG-CD1 4.47Å; K640-L659 PolarHBondContact NZ-O 3.14Å; E657-L659 PolarHBondContact O-N 2.62Å
660S38.9Very low41.3Very low74 Ų7493.8 Ų93.852%0.51751%0.506SS..  trans-58.1142.1-175.3-179.20000112.6L658 N662 A663L658-S660 PolarHBondContact O-N 3.48Å; S660-N662 PolarHBondContact O-N 3.34Å; S660-N662 PolarHBondContact OG-N 3.44Å; S660-A663 WeakPolarHBondContact O-CB 3.35Å; S660-A663 PolarHBondContact O-N 2.92Å
661L37.7Very low40Very low90 Ų9096.6 Ų96.647%0.47152%0.519SS..G310 helixtrans-59.5-24172.3-92.2164.2000112.6K640 A663 L664 N665K640-L661 HydrophobicContact CD-CD2 4.13Å; K640-L661 HydrophobicContact CD-CG 4.17Å; L661-A663 PolarHBondContact O-N 3.15Å; L661-L664 CarbonylContact O-C 3.51Å; L661-L664 WeakPolarHBondContact O-CA 3.33Å; L661-L664 PolarHBondContact O-N 2.85Å; L661-N665 WeakPolarHBondContact O-CB 3.5Å; L661-N665 PolarHBondContact O-N 3.16Å
662N34.7Very low39.2Very low134 Ų13491.9 Ų91.972%0.71750%0.504SS*.G310 helixtrans-70.1-10.3176.3-66.611.6000113.6S660 L664S660-N662 PolarHBondContact O-N 3.34Å; S660-N662 PolarHBondContact OG-N 3.44Å; N662-L664 VanDerWaalsContact C-N 3.33Å
663A34.6Very low38.4Very low64 Ų6491.2 Ų91.253%0.52951%0.505SS..G310 helixtrans-890.5168.200000113.1S660 L661S660-A663 WeakPolarHBondContact O-CB 3.35Å; S660-A663 PolarHBondContact O-N 2.92Å; L661-A663 PolarHBondContact O-N 3.15Å
664L33.1Very low38Very low40 Ų4092 Ų9221%0.20951%0.508CS..THydrogen-bonded Turntrans-127.1-27.3-178.1-72.2157.7000112.3I276 L661 N662 V666I276-L664 HydrophobicContact CD1-CD2 3.51Å; I276-L664 HydrophobicContact CG1-CD2 4.31Å; L661-L664 CarbonylContact O-C 3.51Å; L661-L664 WeakPolarHBondContact O-CA 3.33Å; L661-L664 PolarHBondContact O-N 2.85Å; N662-L664 VanDerWaalsContact C-N 3.33Å; L664-V666 PolarHBondContact O-N 3.39Å
665N27.8Very low37.7Very low125 Ų12597.2 Ų97.267%0.66853%0.527SS*.  trans-73.578.1174.3-999.6000110.3L661L661-N665 WeakPolarHBondContact O-CB 3.5Å; L661-N665 PolarHBondContact O-N 3.16Å
666V27.8Very low37.9Very low51 Ų5191.4 Ų91.431%0.30950%0.501SS..  trans-133.898.2-172.2161.50000109.3L664 T668 V669L664-V666 PolarHBondContact O-N 3.39Å; V666-T668 VanDerWaalsContact C-N 3.32Å; V666-T668 PolarHBondContact O-N 3.3Å; V666-V669 HydrophobicContact CG1-CB 3.48Å; V666-V669 VanDerWaalsContact CG1-CB 3.48Å; V666-V669 HydrophobicContact CG1-CG2 4.02Å; V666-V669 HydrophobicContact CG2-CB 4.33Å
667N28.7Very low38.2Very low160 Ų16092.6 Ų92.686%0.85650%0.502SS*.SBendtrans-69.494.7156.7-75.8-12.2000107.5
668T28.8Very low38.9Very low75 Ų7592 Ų9246%0.4650%0.499SS..SBendtrans55.464.5169.7-45.40000114.3V666 K800V666-T668 VanDerWaalsContact C-N 3.32Å; V666-T668 PolarHBondContact O-N 3.3Å; T668-K800 VanDerWaalsContact O-CE 3.29Å; T668-K800 WeakPolarHBondContact O-CE 3.34Å; T668-K800 PolarHBondContact O-NZ 2.88Å
669V33.1Very low40.2Very low61 Ų6191.4 Ų91.437%0.3750%0.497SS..  trans-130.895.2173.7-174.30000109.4V666V666-V669 HydrophobicContact CG1-CB 3.48Å; V666-V669 VanDerWaalsContact CG1-CB 3.48Å; V666-V669 HydrophobicContact CG1-CG2 4.02Å; V666-V669 HydrophobicContact CG2-CB 4.33Å
670I34.9Very low41.9Very low82 Ų8290 Ų9042%0.42149%0.493SS..  trans-64.4127.4137.4-63.2-173.7000104.9M674 R791I670-M674 HydrophobicContact CG2-CB 4.03Å; I670-R791 HydrophobicContact CD1-CB 3.73Å; I670-R791 WeakPolarHBondContact CD1-O 3.32Å
671D33Very low43.7Very low78 Ų7890.2 Ų90.242%0.41750%0.495SS..  trans-46.2123178.8171.30.5000109.4N673 M674D671-N673 PolarHBondContact O-N 3.44Å; D671-N673 WeakPolarHBondContact OD1-CB 3.28Å; D671-N673 PolarHBondContact OD1-N 2.98Å; D671-N673 PolarHBondContact OD1-ND2 3.41Å; D671-M674 HydrophobicContact CB-CB 4.46Å; D671-M674 HydrophobicContact CB-CG 3.86Å; D671-M674 WeakPolarHBondContact O-CB 3.32Å; D671-M674 PolarHBondContact O-N 3.02Å
672P35Very low45.7Very low78 Ų7887.5 Ų87.551%0.50648%0.482SS..THydrogen-bonded Turntrans-62.4-8.4-17726.1-35.3000113.6
673N37.7Very low48Very low132 Ų13284.6 Ų84.671%0.70647%0.466SS*.THydrogen-bonded Turntrans-99.1-2.7173.3-53.5-82.4000114D671 Q675D671-N673 PolarHBondContact O-N 3.44Å; D671-N673 WeakPolarHBondContact OD1-CB 3.28Å; D671-N673 PolarHBondContact OD1-N 2.98Å; D671-N673 PolarHBondContact OD1-ND2 3.41Å; N673-Q675 PolarHBondContact O-N 2.92Å
674M39.6Very low50.3Low60 Ų6089 Ų8930%0.29648%0.476SS..  trans-70.198.3171.9-82.9-78.1-16600109.8Q266 I670 D671 D676Q266-M674 HydrophobicContact CB-CE 4.18Å; Q266-M674 HydrophobicContact CG-CE 4.19Å; I670-M674 HydrophobicContact CG2-CB 4.03Å; D671-M674 HydrophobicContact CB-CB 4.46Å; D671-M674 HydrophobicContact CB-CG 3.86Å; D671-M674 WeakPolarHBondContact O-CB 3.32Å; D671-M674 PolarHBondContact O-N 3.02Å; M674-D676 VanDerWaalsContact C-N 3.31Å; M674-D676 PolarHBondContact O-N 3.19Å
675Q44.3Very low52.7Low171 Ų17190.6 Ų90.680%0.79949%0.49SS*.  trans-66.985.7173.7-68.9-175.7-18.900111N673 H677N673-Q675 PolarHBondContact O-N 2.92Å; Q675-H677 PolarHBondContact O-CE1 3.11Å; Q675-H677 PolarHBondContact O-N 2.8Å; Q675-H677 PolarHBondContact O-ND1 2.79Å
676D55Low55.5Low42 Ų4285.5 Ų85.523%0.22546%0.462CS..  trans-55.8113.8168.2-172.9-25.2000109.1M674 Q678 L679 P680 R791M674-D676 VanDerWaalsContact C-N 3.31Å; M674-D676 PolarHBondContact O-N 3.19Å; D676-Q678 PolarHBondContact O-N 3.43Å; D676-Q678 WeakPolarHBondContact OD1-CB 3.44Å; D676-Q678 PolarHBondContact OD1-N 3.09Å; D676-L679 HydrophobicContact CB-CB 4.11Å; D676-L679 WeakPolarHBondContact O-CB 3.43Å; D676-L679 PolarHBondContact O-N 3.09Å; D676-P680 WeakPolarHBondContact O-CD 3.34Å; D676-R791 IonicContact OD1-NH1 2.76Å; D676-R791 PolarHBondContact OD1-NH1 2.89Å; D676-R791 WeakPolarHBondContact OD2-CD 3.5Å; D676-R791 IonicContact OD2-CZ 2.94Å; D676-R791 IonicContact OD2-NE 3.51Å; D676-R791 IonicContact OD2-NH1 3.54Å; D676-R791 PolarHBondContact OD2-NH1 2.93Å
677H57.7Low58.4Low162 Ų16286.6 Ų86.675%0.7547%0.472SS*.THydrogen-bonded Turntrans-64.5-12.7-176-58.7-11.6000113.1Q675Q675-H677 PolarHBondContact O-CE1 3.11Å; Q675-H677 PolarHBondContact O-N 2.8Å; Q675-H677 PolarHBondContact O-ND1 2.79Å
678Q66Low61.3Low105 Ų10583.6 Ų83.649%0.49145%0.451SS..THydrogen-bonded Turntrans-90.2-21.9173.4-61.4-175.4-22.900113D676 S681 V682 Y797D676-Q678 PolarHBondContact O-N 3.43Å; D676-Q678 WeakPolarHBondContact OD1-CB 3.44Å; D676-Q678 PolarHBondContact OD1-N 3.09Å; Q678-S681 WeakPolarHBondContact O-CB 3.43Å; Q678-S681 PolarHBondContact O-N 3.37Å; Q678-S681 VanDerWaalsContact O-N 3.11Å; Q678-V682 WeakPolarHBondContact O-CG2 3.42Å; Q678-V682 PolarHBondContact O-N 3.31Å; Q678-Y797 WeakPolarHBondContact CB-OH 3.46Å
679L73.4Confident64Low37 Ų3780.9 Ų80.919%0.19443%0.434CS..Hα-helixtrans-60.3-42.9-174.8-179.661.8000113.2D676 S681 V682 L683 V789 Y797D676-L679 HydrophobicContact CB-CB 4.11Å; D676-L679 WeakPolarHBondContact O-CB 3.43Å; D676-L679 PolarHBondContact O-N 3.09Å; L679-S681 VanDerWaalsContact C-N 3.32Å; L679-S681 PolarHBondContact O-N 3.49Å; L679-V682 PolarHBondContact O-N 3.41Å; L679-V682 VanDerWaalsContact O-N 3.11Å; L679-L683 HydrophobicContact CD1-CD1 4.19Å; L679-L683 HydrophobicContact CD1-CD2 4.47Å; L679-L683 HydrophobicContact CD1-CG 4.05Å; L679-L683 HydrophobicContact CG-CD1 4.07Å; L679-L683 HydrophobicContact CG-CG 4.36Å; L679-L683 WeakPolarHBondContact O-CG 3.42Å; L679-L683 PolarHBondContact O-N 3.15Å; L679-V789 HydrophobicContact CD1-CB 4.19Å; L679-V789 HydrophobicContact CD1-CG1 3.79Å; L679-Y797 HydrophobicContact CB-CE1 4.46Å; L679-Y797 HydrophobicContact CD1-CD1 4.26Å; L679-Y797 HydrophobicContact CD1-CE1 4.01Å
680P78.3Confident66.1Low69 Ų6984 Ų8445%0.44844%0.444SS..Hα-helixtrans-56.8-46172.8-25.635.6000112D676 V682 L683 E684D676-P680 WeakPolarHBondContact O-CD 3.34Å; P680-V682 PolarHBondContact O-N 3Å; P680-L683 PolarHBondContact O-N 2.92Å; P680-L683 VanDerWaalsContact O-N 3.16Å; P680-E684 WeakPolarHBondContact O-CB 3.47Å; P680-E684 VanDerWaalsContact O-CG 3.23Å; P680-E684 WeakPolarHBondContact O-CG 3.47Å; P680-E684 PolarHBondContact O-N 2.96Å
681S76.4Confident68.2Low78 Ų7882.4 Ų82.455%0.54544%0.443SS..Hα-helixtrans-66.4-19.4179.3-167.10000113.9Q678 L679Q678-S681 WeakPolarHBondContact O-CB 3.43Å; Q678-S681 PolarHBondContact O-N 3.37Å; Q678-S681 VanDerWaalsContact O-N 3.11Å; L679-S681 VanDerWaalsContact C-N 3.32Å; L679-S681 PolarHBondContact O-N 3.49Å
682V79.4Confident70.7Confident34 Ų3479.9 Ų79.921%0.20643%0.43CS..Hα-helixtrans-90.2-31.4175.21700000111.9Q678 L679 P680 S685 Y797 F877Q678-V682 WeakPolarHBondContact O-CG2 3.42Å; Q678-V682 PolarHBondContact O-N 3.31Å; L679-V682 PolarHBondContact O-N 3.41Å; L679-V682 VanDerWaalsContact O-N 3.11Å; P680-V682 PolarHBondContact O-N 3Å; V682-S685 PolarHBondContact O-N 3.13Å; V682-S685 PolarHBondContact O-OG 2.67Å; V682-Y797 HydrophobicContact CB-CE2 4.32Å; V682-Y797 HydrophobicContact CG1-CD2 4.21Å; V682-Y797 HydrophobicContact CG1-CE2 3.99Å; V682-Y797 HydrophobicContact CG2-CE2 3.84Å; V682-F877 HydrophobicContact CG1-CE1 3.77Å; V682-F877 HydrophobicContact CG1-CZ 3.96Å
683L83Confident73.2Confident72 Ų7279 Ų7938%0.37742%0.42SS..Hα-helixtrans-74.4-31.3170.2-65.3174.4000111.6L679 P680 S685 F686 L874 F877L679-L683 HydrophobicContact CD1-CD1 4.19Å; L679-L683 HydrophobicContact CD1-CD2 4.47Å; L679-L683 HydrophobicContact CD1-CG 4.05Å; L679-L683 HydrophobicContact CG-CD1 4.07Å; L679-L683 HydrophobicContact CG-CG 4.36Å; L679-L683 WeakPolarHBondContact O-CG 3.42Å; L679-L683 PolarHBondContact O-N 3.15Å; P680-L683 PolarHBondContact O-N 2.92Å; P680-L683 VanDerWaalsContact O-N 3.16Å; L683-S685 VanDerWaalsContact C-N 3.26Å; L683-S685 PolarHBondContact O-N 3.18Å; L683-F686 HydrophobicContact CD2-CE1 4.49Å; L683-L874 HydrophobicContact CD2-CD2 4.45Å; L683-F877 HydrophobicContact CD2-CE2 4.01Å; L683-F877 HydrophobicContact CD2-CZ 4.23Å
684E83.8Confident75.4Confident157 Ų15776.6 Ų76.673%0.73440%0.402SS*.THydrogen-bonded Turntrans-76.1-6.8171.3-70.7166.3-168.500113.3P680 F686P680-E684 WeakPolarHBondContact O-CB 3.47Å; P680-E684 VanDerWaalsContact O-CG 3.23Å; P680-E684 WeakPolarHBondContact O-CG 3.47Å; P680-E684 PolarHBondContact O-N 2.96Å; E684-F686 VanDerWaalsContact C-N 3.32Å; E684-F686 PolarHBondContact O-N 3Å
685S82.4Confident77.3Confident73 Ų7377 Ų7751%0.5141%0.408SS..THydrogen-bonded Turntrans-82.7-5.2-174.398.30000114.6V682 L683V682-S685 PolarHBondContact O-N 3.13Å; V682-S685 PolarHBondContact O-OG 2.67Å; L683-S685 VanDerWaalsContact C-N 3.26Å; L683-S685 PolarHBondContact O-N 3.18Å
686F87.8Confident78.7Confident19 Ų1971.9 Ų71.98%0.08339%0.386CS..SBendtrans-148.5155.3-17970.5-77.1000109.8L683 E684 G872 R876 F877L683-F686 HydrophobicContact CD2-CE1 4.49Å; E684-F686 VanDerWaalsContact C-N 3.32Å; E684-F686 PolarHBondContact O-N 3Å; F686-G872 WeakPolarHBondContact CE2-O 3.36Å; F686-R876 VanDerWaalsContact CD1-NH1 3.35Å; F686-F877 HydrophobicContact CE1-CE2 4.01Å; F686-F877 AromaticContact CE1-CZ 3.84Å; F686-F877 HydrophobicContact CE1-CZ 3.84Å; F686-F877 HydrophobicContact CZ-CE2 4.07Å; F686-F877 HydrophobicContact CZ-CZ 4.37Å
687S89.1Confident79.4Confident73 Ų7377.4 Ų77.451%0.5141%0.411SS..EExtended strand (participates in β ladder)trans-80121.5173.5-63.10000110.3I689 T870 K871 G872S687-I689 PolarHBondContact O-N 3.28Å; S687-T870 PolarHBondContact N-O 3.42Å; S687-K871 CarbonylContact O-C 3.57Å; S687-K871 VanDerWaalsContact O-CA 3.29Å; S687-K871 WeakPolarHBondContact O-CA 3.49Å; S687-G872 PolarHBondContact O-N 3.31Å
688F88.2Confident79.9Confident97 Ų9774.7 Ų74.743%0.42540%0.402SS..EExtended strand (participates in β ladder)trans-65.9132.7171-170.4-92000110.6E690 Y772 G872 N873 L874F688-E690 HydrophobicContact CE1-CG 4.02Å; F688-Y772 HydrophobicContact CZ-CD2 4.19Å; F688-G872 CarbonylContact C-O 3.47Å; F688-G872 VanDerWaalsContact CA-O 3.29Å; F688-G872 WeakPolarHBondContact CA-O 3.48Å; F688-N873 HydrophobicContact CE2-CB 3.99Å; F688-N873 HydrophobicContact CZ-CB 4.25Å; F688-L874 HydrophobicContact CE2-CG 4.31Å
689I86.6Confident80Confident18 Ų1870.6 Ų70.69%0.09238%0.383CS..  trans-132.3144.1175.170.8-176000110.4S687 A691 I693 K871 G872 N873S687-I689 PolarHBondContact O-N 3.28Å; I689-A691 WeakPolarHBondContact CD1-O 3.31Å; I689-I693 HydrophobicContact CD1-CD1 4.15Å; I689-I693 HydrophobicContact CD1-CG1 4.29Å; I689-I693 HydrophobicContact CG2-CD1 3.82Å; I689-K871 HydrophobicContact CD1-CB 4.12Å; I689-K871 HydrophobicContact CG2-CB 4.02Å; I689-G872 PolarHBondContact N-O 3.48Å; I689-N873 WeakPolarHBondContact O-CB 3.46Å
690E76.3Confident79.7Confident128 Ų12871.5 Ų71.560%0.59839%0.387SS*.SBendtrans-89.7-20.8-178.6-64.1174.6161.500112.8F688 L768F688-E690 HydrophobicContact CE1-CG 4.02Å; E690-L768 HydrophobicContact CB-CD1 3.92Å; E690-L768 WeakPolarHBondContact O-CD1 3.33Å
691A79.6Confident79.1Confident48 Ų4871.2 Ų71.240%0.39738%0.382SS..SBendtrans-149162.7179.400000111.1I689I689-A691 WeakPolarHBondContact CD1-O 3.31Å
692N85.4Confident78.4Confident24 Ų2472.3 Ų72.313%0.12838%0.382CS..  trans-61.8141.2-177.5-75-47.8000115.1E813 S815 G816 V818 L866N692-E813 PolarHBondContact ND2-OE1 2.77Å; N692-S815 VanDerWaalsContact OD1-CA 3.25Å; N692-S815 WeakPolarHBondContact OD1-CA 3.48Å; N692-G816 PolarHBondContact OD1-N 3.09Å; N692-G816 PolarHBondContact OD1-O 3Å; N692-V818 HydrophobicContact CB-CG2 3.96Å; N692-L866 WeakPolarHBondContact OD1-CD2 3.47Å
693I86.3Confident77.6Confident61 Ų6171.7 Ų71.731%0.31338%0.377SS..EExtended strand (participates in β ladder)trans-111.5113178.3-64.6171.3000109.6I689 G816 E817 V818 K871I689-I693 HydrophobicContact CD1-CD1 4.15Å; I689-I693 HydrophobicContact CD1-CG1 4.29Å; I689-I693 HydrophobicContact CG2-CD1 3.82Å; I693-G816 PolarHBondContact N-O 3.05Å; I693-E817 CarbonylContact O-C 3.59Å; I693-E817 VanDerWaalsContact O-CA 3.32Å; I693-E817 WeakPolarHBondContact O-CA 3.39Å; I693-V818 PolarHBondContact O-N 2.97Å; I693-K871 HydrophobicContact CD1-CD 3.76Å
694Y84.1Confident76.7Confident80 Ų8073 Ų7331%0.31438%0.38SS..EExtended strand (participates in β ladder)trans-78.4131.1175.2-57.6-88.2000110.6I700 I703 V818Y694-I700 HydrophobicContact CD1-CG1 4.24Å; Y694-I700 HydrophobicContact CD2-CD1 4.29Å; Y694-I700 HydrophobicContact CD2-CG1 4.09Å; Y694-I700 HydrophobicContact CG-CD1 4.25Å; Y694-I700 HydrophobicContact CG-CG1 3.73Å; Y694-I703 HydrophobicContact CD1-CD1 4Å; Y694-I703 HydrophobicContact CE1-CD1 3.38Å; Y694-V818 HydrophobicContact CD1-CB 3.58Å; Y694-V818 HydrophobicContact CD1-CG1 3.65Å; Y694-V818 HydrophobicContact CD1-CG2 3.95Å; Y694-V818 HydrophobicContact CE1-CB 3.86Å; Y694-V818 HydrophobicContact CE1-CG1 3.78Å; Y694-V818 HydrophobicContact CE1-CG2 3.75Å; Y694-V818 HydrophobicContact CG-CB 4.3Å
695T80.1Confident75.8Confident70 Ų7071.4 Ų71.443%0.42937%0.37SS..SBendtrans-84.4-16.1-177.859.80000114.3E817 V818 I819T695-E817 HydrophobicContact CG2-CB 4.19Å; T695-V818 PolarHBondContact N-O 2.79Å; T695-V818 VanDerWaalsContact N-O 3.17Å; T695-V818 PolarHBondContact OG1-O 3.42Å; T695-I819 HydrophobicContact CG2-CG2 3.62Å
696D73.4Confident74.6Confident63 Ų6370.4 Ų70.434%0.33736%0.363SS..  trans-140.2133.3179166.428.4000109.6N698 L699D696-N698 VanDerWaalsContact C-N 3.26Å; D696-N698 PolarHBondContact O-N 3.42Å; D696-N698 PolarHBondContact OD1-N 2.76Å; D696-N698 PolarHBondContact OD1-ND2 3.46Å; D696-N698 WeakPolarHBondContact OD2-CB 3.26Å; D696-L699 HydrophobicContact CB-CD1 4.12Å; D696-L699 HydrophobicContact CB-CG 4.01Å; D696-L699 WeakPolarHBondContact O-CB 3.38Å; D696-L699 PolarHBondContact O-N 3.37Å
697E69.6Low73.2Confident158 Ų15872.4 Ų72.474%0.73837%0.371SS*.Hα-helixtrans-66.1-28-179.5-61.9-170.7161.700112.2L699 I700 D701E697-L699 VanDerWaalsContact C-N 3.26Å; E697-L699 PolarHBondContact O-N 2.96Å; E697-I700 WeakPolarHBondContact O-CB 3.14Å; E697-I700 PolarHBondContact O-N 2.66Å; E697-I700 VanDerWaalsContact O-N 3.08Å; E697-D701 PolarHBondContact O-N 2.7Å; E697-D701 VanDerWaalsContact O-N 3.14Å
698N68.5Low71.6Confident105 Ų10576 Ų7656%0.56138%0.379SS*.Hα-helixtrans-65.8-30177.3-58.9-83.9000112.2D696 I700 D701 N702D696-N698 VanDerWaalsContact C-N 3.26Å; D696-N698 PolarHBondContact O-N 3.42Å; D696-N698 PolarHBondContact OD1-N 2.76Å; D696-N698 PolarHBondContact OD1-ND2 3.46Å; D696-N698 WeakPolarHBondContact OD2-CB 3.26Å; N698-I700 VanDerWaalsContact C-N 3.33Å; N698-D701 PolarHBondContact O-N 2.98Å; N698-N702 PolarHBondContact O-N 3.4Å; N698-N702 PolarHBondContact O-ND2 2.99Å
699L68.1Low70.1Confident18 Ų1875.9 Ų75.99%0.09439%0.391CS..Hα-helixtrans-63-42.3172.5-55.6178.1000110.4D696 E697 D701 N702 I703 L864D696-L699 HydrophobicContact CB-CD1 4.12Å; D696-L699 HydrophobicContact CB-CG 4.01Å; D696-L699 WeakPolarHBondContact O-CB 3.38Å; D696-L699 PolarHBondContact O-N 3.37Å; E697-L699 VanDerWaalsContact C-N 3.26Å; E697-L699 PolarHBondContact O-N 2.96Å; L699-D701 VanDerWaalsContact C-N 3.32Å; L699-D701 PolarHBondContact O-N 3.25Å; L699-N702 PolarHBondContact O-N 2.76Å; L699-I703 WeakPolarHBondContact O-CD1 3.38Å; L699-I703 VanDerWaalsContact O-CG1 3.22Å; L699-I703 WeakPolarHBondContact O-CG1 3.3Å; L699-I703 PolarHBondContact O-N 3.35Å; L699-L864 HydrophobicContact CB-CD2 4.38Å; L699-L864 HydrophobicContact CD1-CD2 4.27Å; L699-L864 HydrophobicContact CD2-CD2 3.92Å; L699-L864 HydrophobicContact CG-CD2 4.42Å
700I67.7Low68.9Low56 Ų5677.8 Ų77.829%0.28740%0.401SS..Hα-helixtrans-61.3-42.2176.8-47.7177.2000110.3Y694 E697 N698 I703 K704Y694-I700 HydrophobicContact CD1-CG1 4.24Å; Y694-I700 HydrophobicContact CD2-CD1 4.29Å; Y694-I700 HydrophobicContact CD2-CG1 4.09Å; Y694-I700 HydrophobicContact CG-CD1 4.25Å; Y694-I700 HydrophobicContact CG-CG1 3.73Å; E697-I700 WeakPolarHBondContact O-CB 3.14Å; E697-I700 PolarHBondContact O-N 2.66Å; E697-I700 VanDerWaalsContact O-N 3.08Å; N698-I700 VanDerWaalsContact C-N 3.33Å; I700-I703 WeakPolarHBondContact O-CB 3.49Å; I700-I703 PolarHBondContact O-N 3.47Å; I700-K704 WeakPolarHBondContact O-CG 3.12Å; I700-K704 PolarHBondContact O-N 3.25Å
701D64.9Low68.4Low64 Ų6475.3 Ų75.334%0.34240%0.395SS..Hα-helixtrans-69.7-33.9-179.9-87.820.6000113.7E697 N698 L699 I703 K704 K705E697-D701 PolarHBondContact O-N 2.7Å; E697-D701 VanDerWaalsContact O-N 3.14Å; N698-D701 PolarHBondContact O-N 2.98Å; L699-D701 VanDerWaalsContact C-N 3.32Å; L699-D701 PolarHBondContact O-N 3.25Å; D701-I703 VanDerWaalsContact C-N 3.34Å; D701-K704 PolarHBondContact O-N 3.32Å; D701-K704 WeakPolarHBondContact OD1-CD 3.47Å; D701-K704 WeakPolarHBondContact OD1-CE 3.47Å; D701-K704 IonicContact OD1-NZ 2.68Å; D701-K704 PolarHBondContact OD1-NZ 2.93Å; D701-K705 WeakPolarHBondContact O-CD 3.43Å; D701-K705 VanDerWaalsContact O-CG 3.26Å; D701-K705 WeakPolarHBondContact O-CG 3.33Å; D701-K705 PolarHBondContact O-N 2.81Å; D701-K705 VanDerWaalsContact O-N 3.09Å
702N61.4Low68.1Low101 Ų10178.1 Ų78.154%0.5441%0.407SS..Hα-helixtrans-66.7-37.5171.1-69.8-28.3000111.5N698 L699 S706N698-N702 PolarHBondContact O-N 3.4Å; N698-N702 PolarHBondContact O-ND2 2.99Å; L699-N702 PolarHBondContact O-N 2.76Å; N702-S706 PolarHBondContact O-N 3.47Å
703I64.5Low67.6Low21 Ų2177.2 Ų77.211%0.10840%0.402CS..Hα-helixtrans-66.2-47.6173.5-65163.3000110.8Y694 L699 I700 D701 K705 S706 Y707 L864Y694-I703 HydrophobicContact CD1-CD1 4Å; Y694-I703 HydrophobicContact CE1-CD1 3.38Å; L699-I703 WeakPolarHBondContact O-CD1 3.38Å; L699-I703 VanDerWaalsContact O-CG1 3.22Å; L699-I703 WeakPolarHBondContact O-CG1 3.3Å; L699-I703 PolarHBondContact O-N 3.35Å; I700-I703 WeakPolarHBondContact O-CB 3.49Å; I700-I703 PolarHBondContact O-N 3.47Å; D701-I703 VanDerWaalsContact C-N 3.34Å; I703-K705 PolarHBondContact O-N 2.81Å; I703-S706 PolarHBondContact O-N 3Å; I703-S706 VanDerWaalsContact O-N 3.13Å; I703-S706 PolarHBondContact O-OG 3.18Å; I703-Y707 HydrophobicContact CG2-CD2 3.76Å; I703-Y707 HydrophobicContact CG2-CE2 3.46Å; I703-Y707 VanDerWaalsContact CG2-CE2 3.46Å; I703-Y707 WeakPolarHBondContact O-CD2 3.31Å; I703-Y707 PolarHBondContact O-N 2.66Å; I703-L864 HydrophobicContact CD1-CD1 3.73Å; I703-L864 HydrophobicContact CG1-CD1 4.06Å
704K64.1Low67Low100 Ų10078.4 Ų78.444%0.43542%0.416SS..Hα-helixtrans-52.4-51.4176-74.5172.2-167.5152.30111.4I700 D701 S706 Y707 E708I700-K704 WeakPolarHBondContact O-CG 3.12Å; I700-K704 PolarHBondContact O-N 3.25Å; D701-K704 PolarHBondContact O-N 3.32Å; D701-K704 WeakPolarHBondContact OD1-CD 3.47Å; D701-K704 WeakPolarHBondContact OD1-CE 3.47Å; D701-K704 IonicContact OD1-NZ 2.68Å; D701-K704 PolarHBondContact OD1-NZ 2.93Å; K704-S706 PolarHBondContact O-N 3.08Å; K704-Y707 CarbonylContact O-C 3.5Å; K704-Y707 WeakPolarHBondContact O-CA 3.5Å; K704-Y707 PolarHBondContact O-N 3.03Å; K704-E708 WeakPolarHBondContact O-CG 3.34Å; K704-E708 PolarHBondContact O-N 3.29Å
705K63Low66.4Low123 Ų12375.3 Ų75.354%0.53541%0.406SS..Hα-helixtrans-57.9-32.5-179.6-71162.9-167.5161.80113.3D701 I703D701-K705 WeakPolarHBondContact O-CD 3.43Å; D701-K705 VanDerWaalsContact O-CG 3.26Å; D701-K705 WeakPolarHBondContact O-CG 3.33Å; D701-K705 PolarHBondContact O-N 2.81Å; D701-K705 VanDerWaalsContact O-N 3.09Å; I703-K705 PolarHBondContact O-N 2.81Å
706S58.1Low65.7Low51 Ų5180.3 Ų80.336%0.35742%0.421SS..Hα-helixtrans-69.1-35174.277.70000112.4N702 I703 K704 S709N702-S706 PolarHBondContact O-N 3.47Å; I703-S706 PolarHBondContact O-N 3Å; I703-S706 VanDerWaalsContact O-N 3.13Å; I703-S706 PolarHBondContact O-OG 3.18Å; K704-S706 PolarHBondContact O-N 3.08Å; S706-S709 PolarHBondContact O-OG 3.47Å
707Y57.9Low65Low62 Ų6281.3 Ų81.324%0.24343%0.433CS..Hα-helixtrans-89.8-16.6179.6-65.5-50.5000115.2I703 K704 S709 L710 V745 W891 T892I703-Y707 HydrophobicContact CG2-CD2 3.76Å; I703-Y707 HydrophobicContact CG2-CE2 3.46Å; I703-Y707 VanDerWaalsContact CG2-CE2 3.46Å; I703-Y707 WeakPolarHBondContact O-CD2 3.31Å; I703-Y707 PolarHBondContact O-N 2.66Å; K704-Y707 CarbonylContact O-C 3.5Å; K704-Y707 WeakPolarHBondContact O-CA 3.5Å; K704-Y707 PolarHBondContact O-N 3.03Å; Y707-S709 PolarHBondContact O-N 3.39Å; Y707-S709 VanDerWaalsContact O-N 3.09Å; Y707-L710 HydrophobicContact CD1-CD1 4.05Å; Y707-L710 HydrophobicContact CG-CD1 4.41Å; Y707-L710 VanDerWaalsContact O-CB 3.25Å; Y707-L710 WeakPolarHBondContact O-CB 3.37Å; Y707-L710 WeakPolarHBondContact O-CD1 3.49Å; Y707-L710 WeakPolarHBondContact O-CG 3.19Å; Y707-L710 PolarHBondContact O-N 3.05Å; Y707-V745 HydrophobicContact CE1-CG2 4.28Å; Y707-W891 PolarHBondContact OH-O 2.96Å; Y707-T892 HydrophobicContact CD1-CG2 4.3Å; Y707-T892 HydrophobicContact CE1-CG2 3.8Å; Y707-T892 HydrophobicContact CE2-CG2 4.32Å; Y707-T892 WeakPolarHBondContact OH-CA 3.48Å
708E55.7Low64.1Low148 Ų14878 Ų7869%0.69243%0.428SS*.THydrogen-bonded Turntrans-63.1-13.7175.2-80.4166.9-176.800113.2K704 L710K704-E708 WeakPolarHBondContact O-CG 3.34Å; K704-E708 PolarHBondContact O-N 3.29Å; E708-L710 VanDerWaalsContact C-N 3.26Å; E708-L710 PolarHBondContact O-N 2.68Å
709S57.4Low63.1Low95 Ų9577.1 Ų77.166%0.66442%0.422SS*.THydrogen-bonded Turntrans-75.9-3.7170.667.20000114.9S706 Y707 T711S706-S709 PolarHBondContact O-OG 3.47Å; Y707-S709 PolarHBondContact O-N 3.39Å; Y707-S709 VanDerWaalsContact O-N 3.09Å; S709-T711 PolarHBondContact O-N 3.42Å
710L60.9Low62.1Low57 Ų5781 Ų8130%0.29845%0.447SS..PPolyproline II helixtrans-69.5117.2-171.9-85.7165.8000114Y707 E708 V745Y707-L710 HydrophobicContact CD1-CD1 4.05Å; Y707-L710 HydrophobicContact CG-CD1 4.41Å; Y707-L710 VanDerWaalsContact O-CB 3.25Å; Y707-L710 WeakPolarHBondContact O-CB 3.37Å; Y707-L710 WeakPolarHBondContact O-CD1 3.49Å; Y707-L710 WeakPolarHBondContact O-CG 3.19Å; Y707-L710 PolarHBondContact O-N 3.05Å; E708-L710 VanDerWaalsContact C-N 3.26Å; E708-L710 PolarHBondContact O-N 2.68Å; L710-V745 HydrophobicContact CD1-CG1 3.66Å; L710-V745 HydrophobicContact CD2-CB 4.29Å; L710-V745 HydrophobicContact CD2-CG1 3.79Å; L710-V745 HydrophobicContact CD2-CG2 4.15Å; L710-V745 HydrophobicContact CG-CG1 4.4Å
711T66.6Low61.1Low77 Ų7782.8 Ų82.847%0.47246%0.456SS..PPolyproline II helixtrans-72.4158171.158.60000111.9S709 H740S709-T711 PolarHBondContact O-N 3.42Å; T711-H740 PolarHBondContact O-CE1 3.44Å; T711-H740 PolarHBondContact O-NE2 2.87Å
712V72.8Confident60Low107 Ų10787.6 Ų87.665%0.64848%0.481SS*.PPolyproline II helixtrans-64.7143.1174.6-179.20000110.4S714V712-S714 PolarHBondContact O-N 3.33Å
713C74.7Confident59.3Low5 Ų585.8 Ų85.83%0.03449%0.487CS..PPolyproline II helixtrans-61.2123-179.8-161.20000111.4C715 C738 H740 I751C713-C715 VanDerWaalsContact C-N 3.34Å; C713-C715 PolarHBondContact O-N 3.06Å; C713-C715 VanDerWaalsContact SG-SG 3.68Å; C713-C738 VanDerWaalsContact SG-SG 3.69Å; C713-H740 VanDerWaalsContact CB-CE1 3.49Å; C713-H740 WeakPolarHBondContact CB-CE1 3.28Å; C713-H740 PolarHBondContact N-CE1 3.02Å; C713-I751 WeakPolarHBondContact CB-O 3.49Å; C713-I751 PolarHBondContact N-O 3.35Å
714S73.5Confident58.4Low86 Ų8692 Ų9260%0.60152%0.516SS*.  trans-84.2-0.9-175.454.60000115V712 K716V712-S714 PolarHBondContact O-N 3.33Å; S714-K716 PolarHBondContact O-N 3.06Å
715C72.2Confident57.5Low15 Ų1592.8 Ų92.810%0.10153%0.529CS..  trans-63.4123177.1-59.60000109.5C713 C738 S753 F754C713-C715 VanDerWaalsContact C-N 3.34Å; C713-C715 PolarHBondContact O-N 3.06Å; C713-C715 VanDerWaalsContact SG-SG 3.68Å; C715-C738 VanDerWaalsContact SG-CB 3.51Å; C715-S753 WeakPolarHBondContact O-CB 3.44Å; C715-S753 PolarHBondContact O-OG 3.2Å; C715-F754 HydrophobicContact CB-CE2 3.56Å; C715-F754 HydrophobicContact CB-CZ 4.1Å
716K64.2Low56.8Low175 Ų17591.9 Ų91.976%0.76153%0.529SS*.  trans-72.9137.1-177.8-68.8-176.2178.2-179.90111.1S714 S718 F754S714-K716 PolarHBondContact O-N 3.06Å; K716-S718 PolarHBondContact O-N 2.78Å; K716-F754 WeakPolarHBondContact O-CZ 3.44Å
717S58.8Low56.2Low83 Ų8395.3 Ų95.358%0.5855%0.548SS*.SBendtrans-67.615.9-178.350.70000115.5
718S51Low55.9Low90 Ų9093.8 Ų93.863%0.62955%0.551SS**  trans-160.5110.5176.3-690000110.1K716K716-S718 PolarHBondContact O-N 2.78Å
719L47Very low55.9Low85 Ų8590.8 Ų90.845%0.44555%0.546SS..  trans-97.699.1162.2-128.777.6000107.8I721L719-I721 HydrophobicContact CD2-CD1 3.94Å; L719-I721 HydrophobicContact CG-CD1 4.42Å
720V48.1Very low56.2Low101 Ų10191.5 Ų91.561%0.61254%0.543SS*.EExtended strand (participates in β ladder)trans-97.1109.8169.6-177.40000107.6
721I47Very low56.9Low92 Ų9290.1 Ų90.147%0.47254%0.536SS..EExtended strand (participates in β ladder)trans-121.4131.2172.4-60.5-179.7000106.6L719 G723 E724L719-I721 HydrophobicContact CD2-CD1 3.94Å; L719-I721 HydrophobicContact CG-CD1 4.42Å; I721-G723 PolarHBondContact O-N 3.21Å; I721-E724 PolarHBondContact O-N 3.21Å
722N41.7Very low57.5Low165 Ų16586.5 Ų86.588%0.88251%0.513SS*.THydrogen-bonded Turntrans56.59.7-179.5-58.2-14000117
723G46.9Very low57.7Low64 Ų6482.2 Ų82.266%0.6649%0.488SS*.THydrogen-bonded Turntrans94.1-0.8175.700000115.2I721I721-G723 PolarHBondContact O-N 3.21Å
724E44.5Very low57.7Low152 Ų15285.6 Ų85.671%0.7151%0.509SS*.EExtended strand (participates in β ladder)trans-100.3140.5175-64.7-175.9145.900110.9I721 I726I721-E724 PolarHBondContact O-N 3.21Å; E724-I726 PolarHBondContact O-N 3.07Å
725T46.6Very low57.8Low115 Ų11588.6 Ų88.671%0.70652%0.518SS*.EExtended strand (participates in β ladder)trans-88.5106.3179-51.90000109.8T727T725-T727 PolarHBondContact O-N 3.32Å
726I46.8Very low57.9Low104 Ų10491 Ų9153%0.53353%0.53SS..  trans-77.493.2-179.7-53.1179.4000110E724 G728E724-I726 PolarHBondContact O-N 3.07Å; I726-G728 PolarHBondContact O-N 3.24Å
727T46.7Very low58.5Low124 Ų12486.8 Ų86.876%0.76152%0.522SS*.  trans-78.4103.8166.653.70000109.4T725T725-T727 PolarHBondContact O-N 3.32Å
728G51.6Low59.7Low30 Ų3082.8 Ų82.831%0.30950%0.495SS..  trans-163.1135-178.700000112.7I726 N730 L731I726-G728 PolarHBondContact O-N 3.24Å; G728-N730 PolarHBondContact O-N 2.78Å; G728-L731 WeakPolarHBondContact O-CG 3.21Å
729S56.1Low61.2Low85 Ų8582.4 Ų82.459%0.59448%0.482SS*.THydrogen-bonded Turntrans-69.719.5-165.750.80000117D758 G760S729-D758 CarbonylContact C-O 3.53Å; S729-G760 WeakPolarHBondContact O-CA 3.4Å; S729-G760 PolarHBondContact O-N 3.1Å
730N63.6Low63Low110 Ų11078.4 Ų78.459%0.58846%0.461SS*.THydrogen-bonded Turntrans-117.919.4-174-76.5-43.2000113.7G728 C732 S733G728-N730 PolarHBondContact O-N 2.78Å; N730-C732 VanDerWaalsContact C-N 3.34Å; N730-C732 PolarHBondContact O-N 3.41Å; N730-S733 WeakPolarHBondContact O-CB 3.16Å; N730-S733 PolarHBondContact O-OG 2.82Å
731L74.8Confident64.6Low28 Ų2875.1 Ų75.115%0.14744%0.439CS..SBendtrans-67.1-30.2-170.6-58.2-175.8000114G728 N736 F754 D758G728-L731 WeakPolarHBondContact O-CG 3.21Å; L731-N736 WeakPolarHBondContact CA-ND2 3.43Å; L731-N736 WeakPolarHBondContact O-CB 3.37Å; L731-N736 PolarHBondContact O-ND2 3.31Å; L731-F754 HydrophobicContact CB-CD1 4.38Å; L731-F754 HydrophobicContact CB-CD2 4.12Å; L731-F754 HydrophobicContact CB-CE1 3.87Å; L731-F754 HydrophobicContact CB-CE2 3.56Å; L731-F754 HydrophobicContact CB-CZ 3.45Å; L731-F754 VanDerWaalsContact CB-CZ 3.45Å; L731-F754 HydrophobicContact CD1-CD1 3.71Å; L731-F754 HydrophobicContact CD1-CE1 3.31Å; L731-F754 HydrophobicContact CD1-CG 4.48Å; L731-F754 HydrophobicContact CD1-CZ 3.81Å; L731-F754 HydrophobicContact CG-CE1 4.21Å; L731-F754 HydrophobicContact CG-CZ 4.24Å; L731-D758 HydrophobicContact CD1-CB 3.74Å; L731-D758 HydrophobicContact CG-CB 4.29Å; L731-D758 PolarHBondContact N-O 3.5Å
732C79.4Confident66.3Low0 Ų075.5 Ų75.50%044%0.442CS..SBendtrans-99.6103.7164.6-70.80000109.5N730 C738 F754 C759 G760 N761N730-C732 VanDerWaalsContact C-N 3.34Å; N730-C732 PolarHBondContact O-N 3.41Å; C732-C738 HydrophobicContact CB-CB 4.18Å; C732-F754 VanDerWaalsContact SG-CD2 3.57Å; C732-C759 VanDerWaalsContact CB-SG 3.59Å; C732-C759 VanDerWaalsContact SG-SG 3.6Å; C732-G760 CarbonylContact O-C 3.6Å; C732-G760 WeakPolarHBondContact O-CA 3.33Å; C732-N761 HydrophobicContact CB-CB 3.56Å; C732-N761 PolarHBondContact O-N 3.13Å; C732-N761 VanDerWaalsContact O-N 3.1Å
733S75.8Confident67.8Low17 Ų1770.8 Ų70.812%0.11942%0.421CS..SBendtrans-158.7174.9-177.557.30000110.9N730 N735 N736 S737 C738N730-S733 WeakPolarHBondContact O-CB 3.16Å; N730-S733 PolarHBondContact O-OG 2.82Å; S733-N735 VanDerWaalsContact C-N 3.27Å; S733-N735 PolarHBondContact O-N 3.33Å; S733-N736 PolarHBondContact O-N 3.06Å; S733-S737 PolarHBondContact O-N 3.49Å; S733-C738 PolarHBondContact O-N 3.5Å
734T74.9Confident69.3Low77 Ų7773 Ų7347%0.47241%0.41SS..THydrogen-bonded Turntrans-53.2-44.8171.3-30.90000111.8N736 S737 F741 L742T734-N736 PolarHBondContact O-N 3.34Å; T734-S737 PolarHBondContact O-N 3.38Å; T734-F741 WeakPolarHBondContact OG1-CE1 3.38Å; T734-F741 WeakPolarHBondContact OG1-CZ 3.37Å; T734-L742 HydrophobicContact CG2-CD2 4.35Å
735N76.1Confident70.9Confident149 Ų14966.3 Ų66.380%0.79738%0.379SS*.THydrogen-bonded Turntrans-61.3-32.4-175.4-64.4-0.6000112.5S733S733-N735 VanDerWaalsContact C-N 3.27Å; S733-N735 PolarHBondContact O-N 3.33Å
736N74.7Confident72.6Confident65 Ų6561.7 Ų61.735%0.34835%0.35SS..THydrogen-bonded Turntrans-97.413.1177.7-67.1-11.4000112.9L731 S733 T734 C738L731-N736 WeakPolarHBondContact CA-ND2 3.43Å; L731-N736 WeakPolarHBondContact O-CB 3.37Å; L731-N736 PolarHBondContact O-ND2 3.31Å; S733-N736 PolarHBondContact O-N 3.06Å; T734-N736 PolarHBondContact O-N 3.34Å; N736-C738 PolarHBondContact O-N 2.98Å
737S77.6Confident74.4Confident86 Ų8656.7 Ų56.760%0.60132%0.324SS*.THydrogen-bonded Turntrans50.339.2179.2-61.10000113.9S733 T734 H739S733-S737 PolarHBondContact O-N 3.49Å; T734-S737 PolarHBondContact O-N 3.38Å; S737-H739 PolarHBondContact O-N 3.16Å; S737-H739 VanDerWaalsContact O-N 3.13Å
738C82.7Confident75.9Confident0 Ų057.1 Ų57.10%032%0.316CS..  trans-62.4115.3-176.9174.90000111.1C713 C715 C732 S733 N736 H740 F741 L742C713-C738 VanDerWaalsContact SG-SG 3.69Å; C715-C738 VanDerWaalsContact SG-CB 3.51Å; C732-C738 HydrophobicContact CB-CB 4.18Å; S733-C738 PolarHBondContact O-N 3.5Å; N736-C738 PolarHBondContact O-N 2.98Å; C738-H740 VanDerWaalsContact C-N 3.32Å; C738-H740 PolarHBondContact O-N 3.02Å; C738-F741 HydrophobicContact CB-CB 3.9Å; C738-F741 WeakPolarHBondContact O-CB 3.41Å; C738-F741 PolarHBondContact O-N 3.39Å; C738-L742 PolarHBondContact O-N 3.11Å
739H83.5Confident77.3Confident81 Ų8158.1 Ų58.138%0.37532%0.317SS..Hα-helixtrans-52.5-46.8-176.4178.818000112.9S737 F741 L742 S743S737-H739 PolarHBondContact O-N 3.16Å; S737-H739 VanDerWaalsContact O-N 3.13Å; H739-F741 PolarHBondContact O-N 3.14Å; H739-L742 PolarHBondContact O-N 2.95Å; H739-S743 PolarHBondContact CE1-OG 3.49Å; H739-S743 VanDerWaalsContact CE1-OG 3.27Å; H739-S743 PolarHBondContact ND1-OG 3.49Å; H739-S743 WeakPolarHBondContact O-CB 3.4Å; H739-S743 PolarHBondContact O-N 2.74Å; H739-S743 PolarHBondContact O-OG 3.08Å
740H83.2Confident78.3Confident1 Ų162.9 Ų62.91%0.00533%0.329CS..Hα-helixtrans-59-46.8177.6-64.5159.4000112.5T711 C713 C738 S743 R744 V745 C747T711-H740 PolarHBondContact O-CE1 3.44Å; T711-H740 PolarHBondContact O-NE2 2.87Å; C713-H740 VanDerWaalsContact CB-CE1 3.49Å; C713-H740 WeakPolarHBondContact CB-CE1 3.28Å; C713-H740 PolarHBondContact N-CE1 3.02Å; C738-H740 VanDerWaalsContact C-N 3.32Å; C738-H740 PolarHBondContact O-N 3.02Å; H740-S743 CarbonylContact O-C 3.59Å; H740-S743 PolarHBondContact O-N 3.33Å; H740-R744 PolarHBondContact O-N 2.83Å; H740-R744 VanDerWaalsContact O-N 3.13Å; H740-V745 CarbonylContact C-O 3.59Å; H740-V745 HydrophobicContact CB-CB 4.44Å; H740-V745 WeakPolarHBondContact CB-O 3.15Å; H740-V745 PolarHBondContact O-N 3.03Å; H740-C747 VanDerWaalsContact CB-SG 3.54Å; H740-C747 PolarHBondContact ND1-SG 3.37Å
741F83.2Confident79Confident32 Ų3259.7 Ų59.714%0.1431%0.312CS..Hα-helixtrans-60.6-47.9176.7-172.6-74.1000111.5T734 C738 H739 S743 R744 N761 W891T734-F741 WeakPolarHBondContact OG1-CE1 3.38Å; T734-F741 WeakPolarHBondContact OG1-CZ 3.37Å; C738-F741 HydrophobicContact CB-CB 3.9Å; C738-F741 WeakPolarHBondContact O-CB 3.41Å; C738-F741 PolarHBondContact O-N 3.39Å; H739-F741 PolarHBondContact O-N 3.14Å; F741-S743 PolarHBondContact O-N 3.15Å; F741-R744 PolarHBondContact O-N 2.7Å; F741-N761 HydrophobicContact CD2-CB 4.23Å; F741-N761 WeakPolarHBondContact CD2-OD1 3.48Å; F741-N761 PolarHBondContact N-ND2 3.22Å; F741-W891 HydrophobicContact CD1-CH2 4.25Å; F741-W891 AromaticContact CD2-CH2 3.94Å; F741-W891 HydrophobicContact CD2-CH2 3.94Å; F741-W891 HydrophobicContact CD2-CZ3 4.41Å; F741-W891 HydrophobicContact CE1-CH2 4.23Å; F741-W891 AromaticContact CE2-CH2 3.96Å; F741-W891 HydrophobicContact CE2-CH2 3.96Å; F741-W891 HydrophobicContact CG-CH2 4.08Å; F741-W891 HydrophobicContact CZ-CH2 4.09Å
742L81.3Confident79.2Confident101 Ų10158.6 Ų58.653%0.52931%0.307SS..Hα-helixtrans-65-23.3178.3-66.2175.4000112.9T734 C738 H739T734-L742 HydrophobicContact CG2-CD2 4.35Å; C738-L742 PolarHBondContact O-N 3.11Å; H739-L742 PolarHBondContact O-N 2.95Å
743S74.1Confident79.1Confident65 Ų6560.3 Ų60.346%0.45532%0.319SS..THydrogen-bonded Turntrans-96.112.7173.1-61.90000113.6H739 H740 F741 V745H739-S743 PolarHBondContact CE1-OG 3.49Å; H739-S743 VanDerWaalsContact CE1-OG 3.27Å; H739-S743 PolarHBondContact ND1-OG 3.49Å; H739-S743 WeakPolarHBondContact O-CB 3.4Å; H739-S743 PolarHBondContact O-N 2.74Å; H739-S743 PolarHBondContact O-OG 3.08Å; H740-S743 CarbonylContact O-C 3.59Å; H740-S743 PolarHBondContact O-N 3.33Å; F741-S743 PolarHBondContact O-N 3.15Å; S743-V745 VanDerWaalsContact C-N 3.29Å; S743-V745 PolarHBondContact O-N 3.34Å
744R78.4Confident79Confident111 Ų11160.6 Ų60.642%0.41932%0.318SS..THydrogen-bonded Turntrans53.536.6-177.9-66.1-167.9176.1135.3-0.9115H740 F741 E889 C890 W891 T892H740-R744 PolarHBondContact O-N 2.83Å; H740-R744 VanDerWaalsContact O-N 3.13Å; F741-R744 PolarHBondContact O-N 2.7Å; R744-E889 VanDerWaalsContact CZ-CD 3.49Å; R744-E889 IonicContact CZ-OE1 3.62Å; R744-E889 IonicContact CZ-OE2 2.83Å; R744-E889 VanDerWaalsContact NE-CD 3.32Å; R744-E889 IonicContact NE-OE1 3.63Å; R744-E889 IonicContact NE-OE2 3.14Å; R744-E889 PolarHBondContact NE-OE2 3.15Å; R744-E889 IonicContact NH2-OE1 3.04Å; R744-E889 PolarHBondContact NH2-OE1 3.29Å; R744-E889 IonicContact NH2-OE2 3.99Å; R744-C890 VanDerWaalsContact CD-O 3.23Å; R744-C890 WeakPolarHBondContact CD-O 3.42Å; R744-W891 HydrophobicContact CB-CB 4.35Å; R744-W891 HydrophobicContact CB-CD2 3.7Å; R744-W891 HydrophobicContact CB-CE3 4.12Å; R744-W891 HydrophobicContact CB-CG 3.8Å; R744-W891 HydrophobicContact CG-CD2 4.06Å; R744-W891 HydrophobicContact CG-CG 4.28Å; R744-W891 HydrophobicContact CG-CZ2 4.1Å; R744-W891 CarbonylContact O-C 3.59Å; R744-W891 WeakPolarHBondContact O-CA 3.15Å; R744-W891 VanDerWaalsContact O-CB 3.27Å; R744-W891 WeakPolarHBondContact O-CB 3.15Å; R744-T892 PolarHBondContact O-N 2.67Å
745V79Confident78.9Confident11 Ų1162.7 Ų62.77%0.06733%0.325CS..  trans-113.1133.6177.1168.90000110Y707 L710 H740 S743 N761 T892Y707-V745 HydrophobicContact CE1-CG2 4.28Å; L710-V745 HydrophobicContact CD1-CG1 3.66Å; L710-V745 HydrophobicContact CD2-CB 4.29Å; L710-V745 HydrophobicContact CD2-CG1 3.79Å; L710-V745 HydrophobicContact CD2-CG2 4.15Å; L710-V745 HydrophobicContact CG-CG1 4.4Å; H740-V745 CarbonylContact C-O 3.59Å; H740-V745 HydrophobicContact CB-CB 4.44Å; H740-V745 WeakPolarHBondContact CB-O 3.15Å; H740-V745 PolarHBondContact O-N 3.03Å; S743-V745 VanDerWaalsContact C-N 3.29Å; S743-V745 PolarHBondContact O-N 3.34Å; V745-N761 PolarHBondContact O-ND2 3.37Å; V745-T892 HydrophobicContact CB-CG2 4.27Å; V745-T892 HydrophobicContact CG1-CG2 3.89Å; V745-T892 HydrophobicContact CG2-CG2 4.21Å
746E81.9Confident78.5Confident18 Ų1863.3 Ų63.38%0.08432%0.323CS..  trans-74.9136.3175.8-165.8174-122.300112.6K748 N761 R762 R763 F764 S765 T892E746-K748 PolarHBondContact O-N 3.39Å; E746-N761 VanDerWaalsContact CG-O 3.25Å; E746-N761 WeakPolarHBondContact CG-O 3.23Å; E746-R762 VanDerWaalsContact OE1-CA 3.23Å; E746-R762 WeakPolarHBondContact OE1-CA 3.37Å; E746-R763 PolarHBondContact OE1-N 3.42Å; E746-F764 WeakPolarHBondContact OE1-CA 3.28Å; E746-F764 WeakPolarHBondContact OE1-CB 3.44Å; E746-F764 PolarHBondContact OE1-N 2.78Å; E746-S765 PolarHBondContact OE1-N 3.35Å; E746-S765 PolarHBondContact OE2-N 3.5Å; E746-S765 PolarHBondContact OE2-OG 3.22Å; E746-T892 WeakPolarHBondContact CB-OG1 3.44Å; E746-T892 PolarHBondContact N-OG1 2.89Å; E746-T892 VanDerWaalsContact N-OG1 3.09Å
747C83Confident78.2Confident0 Ų064.5 Ų64.50%033%0.333CS..  trans-78.687.3-177.6-79.50000112.6H740 C752 C759 N761 R762H740-C747 VanDerWaalsContact CB-SG 3.54Å; H740-C747 PolarHBondContact ND1-SG 3.37Å; C747-C752 HydrophobicContact CB-CB 4.1Å; C747-C759 WeakPolarHBondContact CB-SG 3.31Å; C747-N761 HydrophobicContact CB-CB 4.09Å; C747-N761 WeakPolarHBondContact CB-O 3.3Å; C747-N761 PolarHBondContact N-ND2 3.33Å; C747-N761 PolarHBondContact N-O 2.7Å; C747-N761 PolarHBondContact SG-ND2 2.81Å; C747-R762 PolarHBondContact O-NE 2.93Å; C747-R762 PolarHBondContact O-NH2 3.05Å
748K80.1Confident78Confident133 Ų13363.5 Ų63.558%0.57832%0.321SS*.  trans-59144.4171.7-58.7-177.5-179-179.60111.4E746 Q750 I751 C752E746-K748 PolarHBondContact O-N 3.39Å; K748-Q750 PolarHBondContact O-N 3.13Å; K748-I751 HydrophobicContact CB-CD1 4.45Å; K748-I751 HydrophobicContact CB-CG1 4.17Å; K748-I751 WeakPolarHBondContact O-CG1 3.47Å; K748-I751 PolarHBondContact O-N 3.34Å; K748-I751 VanDerWaalsContact O-N 3.09Å; K748-C752 WeakPolarHBondContact O-CB 3.28Å; K748-C752 PolarHBondContact O-N 3.12Å; K748-C752 VanDerWaalsContact O-N 3.15Å
749P79.7Confident77.8Confident51 Ų5164 Ų6433%0.33132%0.324SS..G310 helixtrans-53.1-38.7-178.6-2935.5000114.5I751 C752 E756P749-I751 PolarHBondContact O-N 3.48Å; P749-C752 PolarHBondContact O-N 2.96Å; P749-E756 HydrophobicContact CB-CG 3.98Å; P749-E756 HydrophobicContact CG-CG 4.39Å
750Q76.7Confident77.6Confident184 Ų18460.9 Ų60.986%0.8631%0.314SS*.G310 helixtrans-60.1-25.4179.9-55.2-66.9-8.500114.5K748K748-Q750 PolarHBondContact O-N 3.13Å
751I78.7Confident77.6Confident44 Ų4460.9 Ų60.923%0.22631%0.314CS..G310 helixtrans-1200.8-174.865.7175.4000112.9C713 K748 P749C713-I751 WeakPolarHBondContact CB-O 3.49Å; C713-I751 PolarHBondContact N-O 3.35Å; K748-I751 HydrophobicContact CB-CD1 4.45Å; K748-I751 HydrophobicContact CB-CG1 4.17Å; K748-I751 WeakPolarHBondContact O-CG1 3.47Å; K748-I751 PolarHBondContact O-N 3.34Å; K748-I751 VanDerWaalsContact O-N 3.09Å; P749-I751 PolarHBondContact O-N 3.48Å
752C79.6Confident77.6Confident5 Ų560.5 Ų60.53%0.03431%0.312CS..  trans-99.4132-178.9-170.20000110.6C747 K748 P749 F754 L755 C759C747-C752 HydrophobicContact CB-CB 4.1Å; K748-C752 WeakPolarHBondContact O-CB 3.28Å; K748-C752 PolarHBondContact O-N 3.12Å; K748-C752 VanDerWaalsContact O-N 3.15Å; P749-C752 PolarHBondContact O-N 2.96Å; C752-F754 PolarHBondContact O-N 3.22Å; C752-L755 PolarHBondContact O-N 2.77Å; C752-C759 PolarHBondContact SG-SG 3.05Å
753S76.2Confident77.6Confident36 Ų3658.3 Ų58.325%0.25230%0.297SS..THydrogen-bonded Turntrans-63.7-16.5176.147.20000114.9C715C715-S753 WeakPolarHBondContact O-CB 3.44Å; C715-S753 PolarHBondContact O-OG 3.2Å
754F74.2Confident77.8Confident23 Ų2355.7 Ų55.710%0.10128%0.277CS..THydrogen-bonded Turntrans-93.74.7172.1-58.4-72.3000113.3C715 K716 L731 C732 C752 E756 T757 C759C715-F754 HydrophobicContact CB-CE2 3.56Å; C715-F754 HydrophobicContact CB-CZ 4.1Å; K716-F754 WeakPolarHBondContact O-CZ 3.44Å; L731-F754 HydrophobicContact CB-CD1 4.38Å; L731-F754 HydrophobicContact CB-CD2 4.12Å; L731-F754 HydrophobicContact CB-CE1 3.87Å; L731-F754 HydrophobicContact CB-CE2 3.56Å; L731-F754 HydrophobicContact CB-CZ 3.45Å; L731-F754 VanDerWaalsContact CB-CZ 3.45Å; L731-F754 HydrophobicContact CD1-CD1 3.71Å; L731-F754 HydrophobicContact CD1-CE1 3.31Å; L731-F754 HydrophobicContact CD1-CG 4.48Å; L731-F754 HydrophobicContact CD1-CZ 3.81Å; L731-F754 HydrophobicContact CG-CE1 4.21Å; L731-F754 HydrophobicContact CG-CZ 4.24Å; C732-F754 VanDerWaalsContact SG-CD2 3.57Å; C752-F754 PolarHBondContact O-N 3.22Å; F754-E756 PolarHBondContact O-N 2.83Å; F754-T757 WeakPolarHBondContact CB-O 3.22Å; F754-T757 PolarHBondContact O-N 3.04Å; F754-C759 HydrophobicContact CB-CB 4.39Å
755L73Confident77.7Confident120 Ų12052.8 Ų52.863%0.62827%0.274SS*.THydrogen-bonded Turntrans52-122.3-179.2-56.8175.9000110.9C752 R762C752-L755 PolarHBondContact O-N 2.77Å; L755-R762 PolarHBondContact O-NH1 2.88Å; L755-R762 PolarHBondContact O-NH2 3.46Å
756E68.9Low77.5Confident162 Ų16257.5 Ų57.576%0.75730%0.298SS*.THydrogen-bonded Turntrans-86.1-22.4-174.4-68.1-176.9169.100114.6P749 F754 R762P749-E756 HydrophobicContact CB-CG 3.98Å; P749-E756 HydrophobicContact CG-CG 4.39Å; F754-E756 PolarHBondContact O-N 2.83Å; E756-R762 PolarHBondContact O-NH1 3.36Å
757T68.3Low77.1Confident90 Ų9056.8 Ų56.855%0.55230%0.295SS*.SBendtrans-104.2175.1-176.363.30000113.2F754 C759F754-T757 WeakPolarHBondContact CB-O 3.22Å; F754-T757 PolarHBondContact O-N 3.04Å; T757-C759 PolarHBondContact O-N 2.81Å
758D72.3Confident76.3Confident66 Ų6660.8 Ų60.835%0.35332%0.316SS..SBendtrans56.2-5164.6-51-68.1000119.3S729 L731 G760S729-D758 CarbonylContact C-O 3.53Å; L731-D758 HydrophobicContact CD1-CB 3.74Å; L731-D758 HydrophobicContact CG-CB 4.29Å; L731-D758 PolarHBondContact N-O 3.5Å; D758-G760 PolarHBondContact O-N 3.42Å
759C79.6Confident75.3Confident10 Ų1060.8 Ų60.87%0.06832%0.322CS..  trans-8199-177.9-174.40000112.2C732 C747 C752 F754 T757 N761 R762C732-C759 VanDerWaalsContact CB-SG 3.59Å; C732-C759 VanDerWaalsContact SG-SG 3.6Å; C747-C759 WeakPolarHBondContact CB-SG 3.31Å; C752-C759 PolarHBondContact SG-SG 3.05Å; F754-C759 HydrophobicContact CB-CB 4.39Å; T757-C759 PolarHBondContact O-N 2.81Å; C759-N761 PolarHBondContact O-N 3.01Å; C759-N761 VanDerWaalsContact O-N 3.08Å; C759-R762 HydrophobicContact CB-CG 4.38Å
760G77.8Confident74.2Confident16 Ų1659.9 Ų59.917%0.16532%0.319CS..SBendtrans-62.6-9.4174.600000116.2S729 C732 D758 R762S729-G760 WeakPolarHBondContact O-CA 3.4Å; S729-G760 PolarHBondContact O-N 3.1Å; C732-G760 CarbonylContact O-C 3.6Å; C732-G760 WeakPolarHBondContact O-CA 3.33Å; D758-G760 PolarHBondContact O-N 3.42Å; G760-R762 VanDerWaalsContact C-N 3.32Å; G760-R762 PolarHBondContact O-N 3.04Å
761N84Confident72.8Confident1 Ų154.7 Ų54.71%0.00531%0.307CS..  trans-96.851.8178.7-169.736.4000111.5C732 F741 V745 E746 C747 C759C732-N761 HydrophobicContact CB-CB 3.56Å; C732-N761 PolarHBondContact O-N 3.13Å; C732-N761 VanDerWaalsContact O-N 3.1Å; F741-N761 HydrophobicContact CD2-CB 4.23Å; F741-N761 WeakPolarHBondContact CD2-OD1 3.48Å; F741-N761 PolarHBondContact N-ND2 3.22Å; V745-N761 PolarHBondContact O-ND2 3.37Å; E746-N761 VanDerWaalsContact CG-O 3.25Å; E746-N761 WeakPolarHBondContact CG-O 3.23Å; C747-N761 HydrophobicContact CB-CB 4.09Å; C747-N761 WeakPolarHBondContact CB-O 3.3Å; C747-N761 PolarHBondContact N-ND2 3.33Å; C747-N761 PolarHBondContact N-O 2.7Å; C747-N761 PolarHBondContact SG-ND2 2.81Å; C759-N761 PolarHBondContact O-N 3.01Å; C759-N761 VanDerWaalsContact O-N 3.08Å
762R82.1Confident71.4Confident23 Ų2354.3 Ų54.39%0.08730%0.304CS..  trans-130.636.7176.4-69.1-167.6173.7128.422112.3E746 C747 L755 E756 C759 G760 F764 S765 L766E746-R762 VanDerWaalsContact OE1-CA 3.23Å; E746-R762 WeakPolarHBondContact OE1-CA 3.37Å; C747-R762 PolarHBondContact O-NE 2.93Å; C747-R762 PolarHBondContact O-NH2 3.05Å; L755-R762 PolarHBondContact O-NH1 2.88Å; L755-R762 PolarHBondContact O-NH2 3.46Å; E756-R762 PolarHBondContact O-NH1 3.36Å; C759-R762 HydrophobicContact CB-CG 4.38Å; G760-R762 VanDerWaalsContact C-N 3.32Å; G760-R762 PolarHBondContact O-N 3.04Å; R762-F764 PolarHBondContact O-N 2.86Å; R762-S765 PolarHBondContact O-N 3.21Å; R762-L766 HydrophobicContact CB-CD1 4.29Å; R762-L766 HydrophobicContact CB-CG 4.34Å; R762-L766 VanDerWaalsContact O-CB 3.26Å; R762-L766 WeakPolarHBondContact O-CB 3.25Å; R762-L766 WeakPolarHBondContact O-CD1 3.21Å; R762-L766 WeakPolarHBondContact O-CG 3.38Å; R762-L766 PolarHBondContact O-N 3.01Å
763R81.3Confident69.4Low55 Ų5557.7 Ų57.721%0.20832%0.324CS..Hα-helixtrans-64.7-38.1-166.1-52-179.880.2-168.35.5112.5E746 L767 G808 D809 L810E746-R763 PolarHBondContact OE1-N 3.42Å; R763-L767 WeakPolarHBondContact O-CB 3.37Å; R763-L767 PolarHBondContact O-N 2.82Å; R763-L767 VanDerWaalsContact O-N 3.1Å; R763-G808 PolarHBondContact NH1-O 3.03Å; R763-G808 PolarHBondContact NH2-O 3.07Å; R763-D809 IonicContact NH2-OD1 2.68Å; R763-L810 HydrophobicContact CB-CD2 3.88Å; R763-L810 WeakPolarHBondContact O-CD2 3.39Å
764F79.6Confident67.8Low10 Ų1060.4 Ų60.44%0.04434%0.339CS..Hα-helixtrans-81.4-43.1178.6-60.6-84.4000111.4E746 R762 L766 L767 L768 L810 W891 V893 F897E746-F764 WeakPolarHBondContact OE1-CA 3.28Å; E746-F764 WeakPolarHBondContact OE1-CB 3.44Å; E746-F764 PolarHBondContact OE1-N 2.78Å; R762-F764 PolarHBondContact O-N 2.86Å; F764-L766 PolarHBondContact O-N 2.96Å; F764-L767 WeakPolarHBondContact O-CB 3.06Å; F764-L767 PolarHBondContact O-N 3.21Å; F764-L767 VanDerWaalsContact O-N 3.11Å; F764-L768 PolarHBondContact O-N 3.37Å; F764-L810 HydrophobicContact CD1-CD1 4.2Å; F764-L810 HydrophobicContact CD1-CD2 3.55Å; F764-L810 HydrophobicContact CD2-CD2 4.4Å; F764-L810 HydrophobicContact CE1-CD1 3.61Å; F764-L810 HydrophobicContact CE1-CD2 3.74Å; F764-L810 HydrophobicContact CE1-CG 4.36Å; F764-L810 HydrophobicContact CG-CD2 3.93Å; F764-L810 HydrophobicContact CZ-CD1 4.14Å; F764-L810 HydrophobicContact CZ-CD2 4.26Å; F764-W891 HydrophobicContact CE2-CB 3.69Å; F764-W891 AromaticContact CE2-CD2 3.95Å; F764-W891 HydrophobicContact CE2-CD2 3.95Å; F764-W891 HydrophobicContact CE2-CE3 4.09Å; F764-W891 AromaticContact CE2-CG 3.79Å; F764-W891 HydrophobicContact CE2-CG 3.79Å; F764-W891 HydrophobicContact CZ-CB 3.88Å; F764-W891 HydrophobicContact CZ-CD2 4.44Å; F764-W891 AromaticContact CZ-CG 3.94Å; F764-W891 HydrophobicContact CZ-CG 3.94Å; F764-V893 HydrophobicContact CB-CG2 3.89Å; F764-V893 HydrophobicContact CD1-CG2 3.28Å; F764-V893 HydrophobicContact CD2-CG2 3.86Å; F764-V893 HydrophobicContact CE1-CG2 3.6Å; F764-V893 HydrophobicContact CE2-CG2 4.15Å; F764-V893 HydrophobicContact CG-CG2 3.4Å; F764-V893 VanDerWaalsContact CG-CG2 3.4Å; F764-V893 HydrophobicContact CZ-CG2 4.01Å; F764-F897 HydrophobicContact CE1-CZ 4.47Å; F764-F897 HydrophobicContact CE2-CZ 4.36Å; F764-F897 HydrophobicContact CZ-CE2 4.23Å; F764-F897 AromaticContact CZ-CZ 3.71Å; F764-F897 HydrophobicContact CZ-CZ 3.71Å
765S76.6Confident66.1Low51 Ų5166 Ų6636%0.35737%0.37SS..Hα-helixtrans-57.8-36.6173-70.80000112.2E746 R762 N769E746-S765 PolarHBondContact OE1-N 3.35Å; E746-S765 PolarHBondContact OE2-N 3.5Å; E746-S765 PolarHBondContact OE2-OG 3.22Å; R762-S765 PolarHBondContact O-N 3.21Å; S765-N769 VanDerWaalsContact O-CG 3.32Å; S765-N769 PolarHBondContact O-N 3.34Å; S765-N769 PolarHBondContact O-ND2 3.48Å
766L73.2Confident64.5Low110 Ų11066.1 Ų66.158%0.57638%0.376SS*.Hα-helixtrans-75.5-36.4174-71.7168.3000112.7R762 F764 N769 A770R762-L766 HydrophobicContact CB-CD1 4.29Å; R762-L766 HydrophobicContact CB-CG 4.34Å; R762-L766 VanDerWaalsContact O-CB 3.26Å; R762-L766 WeakPolarHBondContact O-CB 3.25Å; R762-L766 WeakPolarHBondContact O-CD1 3.21Å; R762-L766 WeakPolarHBondContact O-CG 3.38Å; R762-L766 PolarHBondContact O-N 3.01Å; F764-L766 PolarHBondContact O-N 2.96Å; L766-N769 PolarHBondContact O-N 3.03Å; L766-A770 WeakPolarHBondContact O-CB 3.45Å; L766-A770 PolarHBondContact O-N 3.46Å
767L73.9Confident62.7Low3 Ų363.7 Ų63.72%0.01637%0.373CS..Hα-helixtrans-62.1-44.4174.3-17969.2000111.5R763 F764 N769 A770 Y772 Y785 L810 E813R763-L767 WeakPolarHBondContact O-CB 3.37Å; R763-L767 PolarHBondContact O-N 2.82Å; R763-L767 VanDerWaalsContact O-N 3.1Å; F764-L767 WeakPolarHBondContact O-CB 3.06Å; F764-L767 PolarHBondContact O-N 3.21Å; F764-L767 VanDerWaalsContact O-N 3.11Å; L767-N769 VanDerWaalsContact C-N 3.32Å; L767-N769 PolarHBondContact O-N 2.99Å; L767-A770 PolarHBondContact O-N 2.92Å; L767-A770 VanDerWaalsContact O-N 3.12Å; L767-Y772 HydrophobicContact CD1-CE1 4.49Å; L767-Y785 HydrophobicContact CD1-CD1 3.42Å; L767-Y785 VanDerWaalsContact CD1-CD1 3.42Å; L767-Y785 HydrophobicContact CD1-CD2 4.2Å; L767-Y785 HydrophobicContact CD1-CE1 3.51Å; L767-Y785 HydrophobicContact CD1-CE2 4.28Å; L767-Y785 HydrophobicContact CD1-CG 3.79Å; L767-L810 HydrophobicContact CB-CD2 4.38Å; L767-L810 HydrophobicContact CD2-CD2 4.01Å; L767-L810 HydrophobicContact CD2-CG 4.23Å; L767-E813 HydrophobicContact CD2-CB 4.49Å
768L65.9Low60.9Low84 Ų8465 Ų6544%0.4438%0.38SS..Hα-helixtrans-63.1-37.2178.5-169.371.2000112.3E690 F764 A770E690-L768 HydrophobicContact CB-CD1 3.92Å; E690-L768 WeakPolarHBondContact O-CD1 3.33Å; F764-L768 PolarHBondContact O-N 3.37Å; L768-A770 VanDerWaalsContact C-N 3.33Å
769N59.4Low58.8Low132 Ų13268.4 Ų68.471%0.70640%0.404SS*.Hα-helixtrans-75.1-21175.4-71-32.4000113.1S765 L766 L767 A771S765-N769 VanDerWaalsContact O-CG 3.32Å; S765-N769 PolarHBondContact O-N 3.34Å; S765-N769 PolarHBondContact O-ND2 3.48Å; L766-N769 PolarHBondContact O-N 3.03Å; L767-N769 VanDerWaalsContact C-N 3.32Å; L767-N769 PolarHBondContact O-N 2.99Å; N769-A771 VanDerWaalsContact C-N 3.34Å; N769-A771 PolarHBondContact O-N 2.74Å; N769-A771 VanDerWaalsContact O-N 3.14Å
770A56.2Low56.7Low32 Ų3277.1 Ų77.126%0.26444%0.441SS..SBendtrans-85.875.2175.800000110.3L766 L767 L768 Y772 Y785L766-A770 WeakPolarHBondContact O-CB 3.45Å; L766-A770 PolarHBondContact O-N 3.46Å; L767-A770 PolarHBondContact O-N 2.92Å; L767-A770 VanDerWaalsContact O-N 3.12Å; L768-A770 VanDerWaalsContact C-N 3.33Å; A770-Y772 PolarHBondContact O-N 3.15Å; A770-Y785 HydrophobicContact CB-CD2 3.73Å; A770-Y785 HydrophobicContact CB-CE2 4.23Å
771A48.3Very low54.4Low75 Ų7585 Ų8562%0.6247%0.473SS*.  trans-44.3127.7-172.300000113.9N769 T773N769-A771 VanDerWaalsContact C-N 3.34Å; N769-A771 PolarHBondContact O-N 2.74Å; N769-A771 VanDerWaalsContact O-N 3.14Å; A771-T773 PolarHBondContact O-N 2.94Å; A771-T773 PolarHBondContact O-OG1 3.33Å
772Y48.7Very low52.3Low37 Ų3791.9 Ų91.915%0.14551%0.51CS..  trans-66.685.8-178.5-64.2-77.4000112.3F688 L767 A770 T774 F787 I812F688-Y772 HydrophobicContact CZ-CD2 4.19Å; L767-Y772 HydrophobicContact CD1-CE1 4.49Å; A770-Y772 PolarHBondContact O-N 3.15Å; Y772-T774 PolarHBondContact O-N 2.89Å; Y772-F787 HydrophobicContact CD1-CD2 4.36Å; Y772-F787 HydrophobicContact CD1-CE2 4.15Å; Y772-F787 HydrophobicContact CE1-CE2 4.11Å; Y772-I812 HydrophobicContact CE1-CD1 4.21Å; Y772-I812 HydrophobicContact CE1-CG1 4.04Å
773T37.8Very low50.9Low76 Ų7695.9 Ų95.947%0.46653%0.533SS..  trans-69.6101.4-176.7-340000111.8A771A771-T773 PolarHBondContact O-N 2.94Å; A771-T773 PolarHBondContact O-OG1 3.33Å
774T43.3Very low49.5Very low92 Ų9298 Ų9856%0.56454%0.544SS*.  trans-76.8131.9167.255.90000110.2Y772 T776Y772-T774 PolarHBondContact O-N 2.89Å; T774-T776 PolarHBondContact O-N 2.85Å
775N37.9Very low48.7Very low140 Ų14099.3 Ų99.375%0.74955%0.549SS*.THydrogen-bonded Turntrans-74.283.7-173.2-91.7-38.5000112.7
776T38.6Very low48.5Very low124 Ų12497.5 Ų97.576%0.76154%0.536SS*.THydrogen-bonded Turntrans-128.3-30164.551.20000114.6T774T774-T776 PolarHBondContact O-N 2.85Å
777T32.1Very low49Very low111 Ų11193.2 Ų93.268%0.68151%0.513SS*.SBendtrans-150.7122.6178.536.10000116.2
778T30.4Very low49.5Very low116 Ų11695 Ų9571%0.71252%0.523SS*.  trans53.186.3145.758.70000120.8
779T28.4Very low50.4Low138 Ų13891.7 Ų91.785%0.84751%0.505SS*.  38.995.5128.858.50000119.1
780K34.4Very low51.3Low194 Ų19486.1 Ų86.184%0.84348%0.476SS*.  trans-142.7141.6146.4-76.1-164.9178.1-179.20109.7D782K780-D782 PolarHBondContact O-N 3.02Å
781Q30.7Very low52Low182 Ų18289.3 Ų89.385%0.8548%0.481SS*.SBendtrans-63.5115-174.7-68.9160.9-94.600112.3
782D39.7Very low52.6Low145 Ų14586.4 Ų86.478%0.77546%0.456SS*.  178.872.5118.1-89.1-13.9000109.4K780 K784K780-D782 PolarHBondContact O-N 3.02Å; D782-K784 PolarHBondContact O-N 3.47Å
783D52.1Low52.9Low106 Ų10688.6 Ų88.657%0.56747%0.47SS*.G310 helixtrans-7126-162.8-53.9-49.6000116.2Y785 S786 T803D783-Y785 VanDerWaalsContact C-N 3.32Å; D783-Y785 PolarHBondContact O-N 3.35Å; D783-S786 PolarHBondContact O-OG 3.31Å; D783-T803 VanDerWaalsContact O-CG2 3.27Å; D783-T803 WeakPolarHBondContact O-CG2 3.21Å
784K53.5Low53.4Low101 Ų10187.5 Ų87.544%0.43946%0.461SS..G310 helixtrans-64.9-32.2-173.8-171.8175.9178.8-167.10113.4D782 T803D782-K784 PolarHBondContact O-N 3.47Å; K784-T803 WeakPolarHBondContact O-CG2 3.38Å; K784-T803 PolarHBondContact O-OG1 3.48Å
785Y61.4Low54.6Low36 Ų3686.7 Ų86.714%0.14145%0.447CS..G310 helixtrans-115.742.9-170.3-64.2-78.2000113.3L767 A770 D783 F787 F805L767-Y785 HydrophobicContact CD1-CD1 3.42Å; L767-Y785 VanDerWaalsContact CD1-CD1 3.42Å; L767-Y785 HydrophobicContact CD1-CD2 4.2Å; L767-Y785 HydrophobicContact CD1-CE1 3.51Å; L767-Y785 HydrophobicContact CD1-CE2 4.28Å; L767-Y785 HydrophobicContact CD1-CG 3.79Å; A770-Y785 HydrophobicContact CB-CD2 3.73Å; A770-Y785 HydrophobicContact CB-CE2 4.23Å; D783-Y785 VanDerWaalsContact C-N 3.32Å; D783-Y785 PolarHBondContact O-N 3.35Å; Y785-F787 WeakPolarHBondContact O-CD2 3.46Å; Y785-F787 WeakPolarHBondContact O-CE2 3Å; Y785-F805 HydrophobicContact CD1-CE1 4.33Å; Y785-F805 HydrophobicContact CD1-CZ 4.2Å; Y785-F805 AromaticContact CE1-CE1 3.93Å; Y785-F805 HydrophobicContact CE1-CE1 3.93Å; Y785-F805 HydrophobicContact CE1-CZ 4.26Å
786S73.1Confident56.3Low13 Ų1381.9 Ų81.99%0.09143%0.431CS..  trans-89126.8176.3-55.20000112.1D783 L802D783-S786 PolarHBondContact O-OG 3.31Å; S786-L802 WeakPolarHBondContact O-CB 3.46Å; S786-L802 PolarHBondContact O-N 3.14Å
787F84Confident58.3Low20 Ų2077.5 Ų77.59%0.08840%0.4CS..EExtended strand (participates in β ladder)trans-121.5160.7179.8-57.3-82.9000111.9Y772 Y785 L799 K800 V811 I812 L874 L908Y772-F787 HydrophobicContact CD1-CD2 4.36Å; Y772-F787 HydrophobicContact CD1-CE2 4.15Å; Y772-F787 HydrophobicContact CE1-CE2 4.11Å; Y785-F787 WeakPolarHBondContact O-CD2 3.46Å; Y785-F787 WeakPolarHBondContact O-CE2 3Å; F787-L799 HydrophobicContact CB-CD1 3.88Å; F787-L799 HydrophobicContact CB-CG 4.38Å; F787-L799 HydrophobicContact CD1-CD2 4.25Å; F787-L799 HydrophobicContact CD1-CG 4.37Å; F787-K800 CarbonylContact C-O 3.48Å; F787-K800 VanDerWaalsContact CA-O 3.22Å; F787-K800 WeakPolarHBondContact CA-O 3.19Å; F787-K800 WeakPolarHBondContact CB-O 3.3Å; F787-V811 HydrophobicContact CE1-CG1 3.93Å; F787-V811 HydrophobicContact CZ-CG1 4.21Å; F787-V811 WeakPolarHBondContact CZ-O 3.21Å; F787-I812 HydrophobicContact CE2-CD1 4.26Å; F787-I812 HydrophobicContact CZ-CB 4.35Å; F787-I812 HydrophobicContact CZ-CD1 4.46Å; F787-L874 HydrophobicContact CB-CD1 4.24Å; F787-L908 HydrophobicContact CD1-CD1 3.89Å; F787-L908 HydrophobicContact CE1-CD1 3.78Å
788N83.4Confident60.8Low42 Ų4272.2 Ų72.223%0.22537%0.368CS..EExtended strand (participates in β ladder)trans-132.2135.8172.7-166.32.2000111K800 L802N788-K800 PolarHBondContact N-O 3.23Å; N788-K800 PolarHBondContact O-N 2.93Å; N788-L802 HydrophobicContact CB-CD2 4.12Å; N788-L802 HydrophobicContact CB-CG 4.47Å
789V85.1Confident63.6Low13 Ų1366.7 Ų66.78%0.07933%0.334CS..EExtended strand (participates in β ladder)trans-97.1108.1175.5-179.80000108.1L679 Y797 L799 L874 F877L679-V789 HydrophobicContact CD1-CB 4.19Å; L679-V789 HydrophobicContact CD1-CG1 3.79Å; V789-Y797 HydrophobicContact CG1-CD1 4.11Å; V789-Y797 HydrophobicContact CG1-CG 4.33Å; V789-L799 HydrophobicContact CG2-CD1 3.85Å; V789-L874 HydrophobicContact CG2-CD2 4.07Å; V789-F877 HydrophobicContact CG1-CB 4.44Å; V789-F877 HydrophobicContact CG1-CD1 4.29Å; V789-F877 HydrophobicContact CG1-CD2 4.13Å; V789-F877 HydrophobicContact CG1-CE2 4.46Å; V789-F877 HydrophobicContact CG1-CG 4.04Å; V789-F877 HydrophobicContact CG2-CD2 3.82Å; V789-F877 HydrophobicContact CG2-CE2 4.25Å; V789-F877 HydrophobicContact CG2-CG 4.4Å
790V77.8Confident66.5Low15 Ų1560.5 Ų60.59%0.09130%0.296CS..EExtended strand (participates in β ladder)trans-106.5148.8-179.7-63.60000110.9Y797 G798 K800V790-Y797 CarbonylContact O-C 3.56Å; V790-Y797 VanDerWaalsContact O-CA 3.29Å; V790-Y797 WeakPolarHBondContact O-CA 3.3Å; V790-G798 WeakPolarHBondContact CG2-O 3.47Å; V790-G798 PolarHBondContact N-O 3.17Å; V790-G798 PolarHBondContact O-N 3.27Å; V790-K800 HydrophobicContact CG1-CD 3.98Å; V790-K800 HydrophobicContact CG2-CD 3.77Å; V790-K800 HydrophobicContact CG2-CG 4.03Å
791R71.7Confident69Low99 Ų9951.3 Ų51.337%0.37426%0.256SS..EExtended strand (participates in β ladder)trans-70.3145.1170.2-155.7-172.6-166.7102.13.8109.8I670 D676 G796 Y797I670-R791 HydrophobicContact CD1-CB 3.73Å; I670-R791 WeakPolarHBondContact CD1-O 3.32Å; D676-R791 IonicContact OD1-NH1 2.76Å; D676-R791 PolarHBondContact OD1-NH1 2.89Å; D676-R791 WeakPolarHBondContact OD2-CD 3.5Å; D676-R791 IonicContact OD2-CZ 2.94Å; D676-R791 IonicContact OD2-NE 3.51Å; D676-R791 IonicContact OD2-NH1 3.54Å; D676-R791 PolarHBondContact OD2-NH1 2.93Å; R791-G796 WeakPolarHBondContact CG-O 3.45Å; R791-Y797 HydrophobicContact CB-CD1 4.11Å; R791-Y797 HydrophobicContact CB-CE1 4.07Å; R791-Y797 HydrophobicContact CG-CD1 4.26Å; R791-Y797 HydrophobicContact CG-CE1 4.07Å; R791-Y797 PolarHBondContact NH1-OH 2.65Å
792T61.4Low71.5Confident15 Ų1545.2 Ų45.29%0.09223%0.229CC..EExtended strand (participates in β ladder)trans-123.1145.2-179.455.30000111.6N794 R795 G796T792-N794 PolarHBondContact O-N 3.07Å; T792-R795 VanDerWaalsContact OG1-C 3.28Å; T792-R795 WeakPolarHBondContact OG1-CB 3.27Å; T792-G796 PolarHBondContact N-O 3.28Å; T792-G796 VanDerWaalsContact OG1-C 3.26Å; T792-G796 PolarHBondContact OG1-N 2.97Å; T792-G796 VanDerWaalsContact OG1-N 3.15Å; T792-G796 PolarHBondContact OG1-O 3.24Å
793I53.8Low73.6Confident83 Ų8340 Ų4043%0.42620%0.202SC..THydrogen-bonded Turntrans-71.4121-178.4-63.5169.5000109V277 R795V277-I793 HydrophobicContact CG2-CD1 3.75Å; I793-R795 PolarHBondContact O-N 3.33Å
794N49.4Very low75.4Confident53 Ų5338.5 Ų38.528%0.28320%0.2SC..THydrogen-bonded Turntrans557.8-178.8-63.3-17.4000116.4R561 N562 T792 L930R561-N794 PolarHBondContact O-ND2 2.96Å; N562-N794 PolarHBondContact O-ND2 2.87Å; T792-N794 PolarHBondContact O-N 3.07Å; N794-L930 HydrophobicContact CB-CD1 3.72Å; N794-L930 WeakPolarHBondContact O-CD1 3.35Å
795R66.9Low77.1Confident74 Ų7433.8 Ų33.828%0.27918%0.179SC..THydrogen-bonded Turntrans-115.8-10.1-179.8-65.5-177.4-68.4126.7-1.1114.3T792 I793 E907 L930T792-R795 VanDerWaalsContact OG1-C 3.28Å; T792-R795 WeakPolarHBondContact OG1-CB 3.27Å; I793-R795 PolarHBondContact O-N 3.33Å; R795-E907 IonicContact CZ-OE1 3.48Å; R795-E907 IonicContact CZ-OE2 3.5Å; R795-E907 IonicContact NH1-OE1 2.96Å; R795-E907 PolarHBondContact NH1-OE1 3.44Å; R795-E907 IonicContact NH1-OE2 2.97Å; R795-E907 PolarHBondContact NH1-OE2 2.86Å; R795-E907 IonicContact NH2-OE1 3.65Å; R795-E907 IonicContact NH2-OE2 3.73Å; R795-E907 PolarHBondContact NH2-OE2 3.15Å; R795-L930 HydrophobicContact CG-CB 3.93Å; R795-L930 HydrophobicContact CG-CD1 4.43Å
796G73.4Confident78.5Confident39 Ų3938 Ų3840%0.40220%0.2SC..EExtended strand (participates in β ladder)trans105-112.2176.200000112.3R791 T792R791-G796 WeakPolarHBondContact CG-O 3.45Å; T792-G796 PolarHBondContact N-O 3.28Å; T792-G796 VanDerWaalsContact OG1-C 3.26Å; T792-G796 PolarHBondContact OG1-N 2.97Å; T792-G796 VanDerWaalsContact OG1-N 3.15Å; T792-G796 PolarHBondContact OG1-O 3.24Å
797Y82.2Confident79.4Confident32 Ų3243.9 Ų43.913%0.12523%0.227CC..EExtended strand (participates in β ladder)trans-115.6163165.3-67.3-90.4000109.1Q678 L679 V682 V789 V790 R791 N879Q678-Y797 WeakPolarHBondContact CB-OH 3.46Å; L679-Y797 HydrophobicContact CB-CE1 4.46Å; L679-Y797 HydrophobicContact CD1-CD1 4.26Å; L679-Y797 HydrophobicContact CD1-CE1 4.01Å; V682-Y797 HydrophobicContact CB-CE2 4.32Å; V682-Y797 HydrophobicContact CG1-CD2 4.21Å; V682-Y797 HydrophobicContact CG1-CE2 3.99Å; V682-Y797 HydrophobicContact CG2-CE2 3.84Å; V789-Y797 HydrophobicContact CG1-CD1 4.11Å; V789-Y797 HydrophobicContact CG1-CG 4.33Å; V790-Y797 CarbonylContact O-C 3.56Å; V790-Y797 VanDerWaalsContact O-CA 3.29Å; V790-Y797 WeakPolarHBondContact O-CA 3.3Å; R791-Y797 HydrophobicContact CB-CD1 4.11Å; R791-Y797 HydrophobicContact CB-CE1 4.07Å; R791-Y797 HydrophobicContact CG-CD1 4.26Å; R791-Y797 HydrophobicContact CG-CE1 4.07Å; R791-Y797 PolarHBondContact NH1-OH 2.65Å; Y797-N879 PolarHBondContact O-ND2 2.94Å
798G84.3Confident79.5Confident0 Ų044.8 Ų44.80%024%0.242CC..EExtended strand (participates in β ladder)trans-140.2137.6178.600000110.4V790 F877 N879V790-G798 WeakPolarHBondContact CG2-O 3.47Å; V790-G798 PolarHBondContact N-O 3.17Å; V790-G798 PolarHBondContact O-N 3.27Å; G798-F877 CarbonylContact C-O 3.2Å; G798-F877 VanDerWaalsContact CA-O 3.26Å; G798-F877 WeakPolarHBondContact CA-O 3.35Å; G798-N879 WeakPolarHBondContact CA-ND2 3.34Å
799L89.8Confident79.8Confident0 Ų044.6 Ų44.60%024%0.241CC..EExtended strand (participates in β ladder)trans-81.7136.6172.7-165.566.9000110.3F787 V789 I812 L874 F877 I878 L908F787-L799 HydrophobicContact CB-CD1 3.88Å; F787-L799 HydrophobicContact CB-CG 4.38Å; F787-L799 HydrophobicContact CD1-CD2 4.25Å; F787-L799 HydrophobicContact CD1-CG 4.37Å; V789-L799 HydrophobicContact CG2-CD1 3.85Å; L799-I812 HydrophobicContact CD2-CD1 4.31Å; L799-L874 HydrophobicContact CD1-CB 3.91Å; L799-L874 HydrophobicContact CD1-CD1 4.38Å; L799-L874 HydrophobicContact CD2-CB 4.29Å; L799-F877 HydrophobicContact CB-CB 4.24Å; L799-F877 PolarHBondContact N-O 3.47Å; L799-I878 HydrophobicContact CB-CG1 3.95Å; L799-I878 HydrophobicContact CD2-CD1 4.09Å; L799-I878 HydrophobicContact CD2-CG1 3.81Å; L799-L908 HydrophobicContact CD2-CD1 3.99Å; L799-L908 HydrophobicContact CG-CD1 4.2Å; L799-L908 PolarHBondContact O-N 3.03Å
800K88.6Confident79.9Confident9 Ų944.1 Ų44.14%0.03924%0.238CC..EExtended strand (participates in β ladder)trans-121.5147171.6-75179.7160.3-126.60110.9T668 F787 N788 V790 N905 E906 E907T668-K800 VanDerWaalsContact O-CE 3.29Å; T668-K800 WeakPolarHBondContact O-CE 3.34Å; T668-K800 PolarHBondContact O-NZ 2.88Å; F787-K800 CarbonylContact C-O 3.48Å; F787-K800 VanDerWaalsContact CA-O 3.22Å; F787-K800 WeakPolarHBondContact CA-O 3.19Å; F787-K800 WeakPolarHBondContact CB-O 3.3Å; N788-K800 PolarHBondContact N-O 3.23Å; N788-K800 PolarHBondContact O-N 2.93Å; V790-K800 HydrophobicContact CG1-CD 3.98Å; V790-K800 HydrophobicContact CG2-CD 3.77Å; V790-K800 HydrophobicContact CG2-CG 4.03Å; K800-N905 WeakPolarHBondContact CE-O 3.46Å; K800-N905 PolarHBondContact NZ-O 3.05Å; K800-E906 WeakPolarHBondContact CA-O 3.39Å; K800-E907 HydrophobicContact CG-CB 4.44Å
801T85.9Confident80.5Confident0 Ų043.4 Ų43.40%023%0.233CC..EExtended strand (participates in β ladder)trans-82.4147.3163.8-177.60000111T803 F805 I902 E903 N905 E906 L908T801-T803 WeakPolarHBondContact CB-O 3.41Å; T801-T803 WeakPolarHBondContact CG2-O 3.25Å; T801-T803 PolarHBondContact OG1-N 2.83Å; T801-T803 PolarHBondContact OG1-O 3.01Å; T801-T803 PolarHBondContact OG1-OG1 3.31Å; T801-F805 HydrophobicContact CG2-CD2 4.48Å; T801-F805 WeakPolarHBondContact OG1-CE2 3.48Å; T801-I902 HydrophobicContact CG2-CG2 4Å; T801-E903 WeakPolarHBondContact CG2-O 3.33Å; T801-N905 WeakPolarHBondContact O-CA 3.39Å; T801-N905 PolarHBondContact O-N 3.29Å; T801-E906 PolarHBondContact N-O 2.75Å; T801-L908 HydrophobicContact CG2-CD2 4.37Å
802L84.5Confident81.3Confident55 Ų5538.7 Ų38.729%0.28822%0.215SC..SBendtrans-98.8-5.2166.9-58.7-179.8000112.4S786 N788 A904S786-L802 WeakPolarHBondContact O-CB 3.46Å; S786-L802 PolarHBondContact O-N 3.14Å; N788-L802 HydrophobicContact CB-CD2 4.12Å; N788-L802 HydrophobicContact CB-CG 4.47Å; L802-A904 WeakPolarHBondContact O-CB 3.36Å
803T84.1Confident82.6Confident34 Ų3438.8 Ų38.821%0.20922%0.215CC..SBendtrans-121.2156.7178.152.60000111.3D783 K784 T801D783-T803 VanDerWaalsContact O-CG2 3.27Å; D783-T803 WeakPolarHBondContact O-CG2 3.21Å; K784-T803 WeakPolarHBondContact O-CG2 3.38Å; K784-T803 PolarHBondContact O-OG1 3.48Å; T801-T803 WeakPolarHBondContact CB-O 3.41Å; T801-T803 WeakPolarHBondContact CG2-O 3.25Å; T801-T803 PolarHBondContact OG1-N 2.83Å; T801-T803 PolarHBondContact OG1-O 3.01Å; T801-T803 PolarHBondContact OG1-OG1 3.31Å
804S89Confident84.3Confident76 Ų7635.3 Ų35.353%0.53120%0.196SC..  trans-87.9144.5175.8-55.40000111.5I902 A904S804-I902 CarbonylContact C-O 3.38Å; S804-I902 WeakPolarHBondContact CA-O 3.24Å; S804-I902 WeakPolarHBondContact CB-O 3.49Å; S804-A904 PolarHBondContact OG-N 2.81Å; S804-A904 VanDerWaalsContact OG-N 3.15Å
805F89.3Confident86.1Confident1 Ų132.8 Ų32.80%0.00418%0.183CC..BIsolated β-bridgetrans-120.1148.5177.8-69.8-80000111.6Y785 T801 D809 V811 A898 P901 I902Y785-F805 HydrophobicContact CD1-CE1 4.33Å; Y785-F805 HydrophobicContact CD1-CZ 4.2Å; Y785-F805 AromaticContact CE1-CE1 3.93Å; Y785-F805 HydrophobicContact CE1-CE1 3.93Å; Y785-F805 HydrophobicContact CE1-CZ 4.26Å; T801-F805 HydrophobicContact CG2-CD2 4.48Å; T801-F805 WeakPolarHBondContact OG1-CE2 3.48Å; F805-D809 HydrophobicContact CB-CB 4.22Å; F805-D809 HydrophobicContact CD1-CB 3.89Å; F805-V811 HydrophobicContact CB-CG2 4.35Å; F805-V811 HydrophobicContact CD1-CG2 4.05Å; F805-V811 HydrophobicContact CD2-CG1 4.21Å; F805-V811 HydrophobicContact CD2-CG2 3.98Å; F805-V811 HydrophobicContact CE1-CG2 4.31Å; F805-V811 HydrophobicContact CE2-CB 4.45Å; F805-V811 HydrophobicContact CE2-CG1 3.76Å; F805-V811 HydrophobicContact CE2-CG2 4.24Å; F805-V811 HydrophobicContact CG-CG2 3.87Å; F805-V811 HydrophobicContact CZ-CB 4.42Å; F805-V811 HydrophobicContact CZ-CG1 4.01Å; F805-V811 HydrophobicContact CZ-CG2 4.4Å; F805-A898 HydrophobicContact CB-CB 4.28Å; F805-P901 WeakPolarHBondContact O-CA 3.25Å; F805-I902 HydrophobicContact CB-CB 4.28Å; F805-I902 HydrophobicContact CB-CG1 4.48Å; F805-I902 PolarHBondContact N-O 2.92Å; F805-I902 PolarHBondContact O-N 3.48Å
806Q91.1Very high87.2Confident124 Ų12429.3 Ų29.358%0.57917%0.17SC*.  trans-91.5159172.9-63.1-58.2-35.800111.3G808 D809 A898Q806-G808 PolarHBondContact O-N 3.4Å; Q806-D809 PolarHBondContact N-OD2 2.92Å; Q806-D809 WeakPolarHBondContact O-CB 3.44Å; Q806-D809 PolarHBondContact O-N 3.17Å; Q806-A898 WeakPolarHBondContact O-CB 3.31Å
807Q91Very high88.1Confident138 Ų13828.1 Ų28.165%0.64515%0.154SC*.THydrogen-bonded Turntrans-57128.5174.5-174175.94100110.7C899Q807-C899 PolarHBondContact NE2-O 3.16Å
808G87Confident88.4Confident39 Ų3927 Ų2740%0.40215%0.15SC..THydrogen-bonded Turntrans86.5-1.2-176.100000115.4R763 Q806 A898R763-G808 PolarHBondContact NH1-O 3.03Å; R763-G808 PolarHBondContact NH2-O 3.07Å; Q806-G808 PolarHBondContact O-N 3.4Å; G808-A898 PolarHBondContact N-O 3.3Å
809D88.9Confident88.6Confident38 Ų3827 Ų2720%0.20315%0.15CC..  trans-65.8141.5170.7-90.4-37.8000111.9R763 F805 Q806 F897 A898R763-D809 IonicContact NH2-OD1 2.68Å; F805-D809 HydrophobicContact CB-CB 4.22Å; F805-D809 HydrophobicContact CD1-CB 3.89Å; Q806-D809 PolarHBondContact N-OD2 2.92Å; Q806-D809 WeakPolarHBondContact O-CB 3.44Å; Q806-D809 PolarHBondContact O-N 3.17Å; D809-F897 CarbonylContact O-C 3.51Å; D809-F897 WeakPolarHBondContact O-CA 3.12Å; D809-A898 PolarHBondContact O-N 3.23Å
810L88.5Confident88.5Confident3 Ų329.9 Ų29.92%0.01617%0.166CC..EExtended strand (participates in β ladder)trans-75.7120.3165.217563.7000108R763 F764 L767 F897R763-L810 HydrophobicContact CB-CD2 3.88Å; R763-L810 WeakPolarHBondContact O-CD2 3.39Å; F764-L810 HydrophobicContact CD1-CD1 4.2Å; F764-L810 HydrophobicContact CD1-CD2 3.55Å; F764-L810 HydrophobicContact CD2-CD2 4.4Å; F764-L810 HydrophobicContact CE1-CD1 3.61Å; F764-L810 HydrophobicContact CE1-CD2 3.74Å; F764-L810 HydrophobicContact CE1-CG 4.36Å; F764-L810 HydrophobicContact CG-CD2 3.93Å; F764-L810 HydrophobicContact CZ-CD1 4.14Å; F764-L810 HydrophobicContact CZ-CD2 4.26Å; L767-L810 HydrophobicContact CB-CD2 4.38Å; L767-L810 HydrophobicContact CD2-CD2 4.01Å; L767-L810 HydrophobicContact CD2-CG 4.23Å; L810-F897 HydrophobicContact CB-CD1 4Å; L810-F897 HydrophobicContact CB-CE1 3.72Å; L810-F897 HydrophobicContact CB-CZ 4.48Å; L810-F897 HydrophobicContact CD1-CD1 4.29Å; L810-F897 HydrophobicContact CD1-CE1 3.87Å; L810-F897 HydrophobicContact CD1-CE2 4.18Å; L810-F897 HydrophobicContact CD1-CZ 3.83Å; L810-F897 HydrophobicContact CG-CE1 4.33Å
811V89.7Confident88.5Confident0 Ų029.9 Ų29.90%017%0.166CC..EExtended strand (participates in β ladder)trans-95.3-53.3-177.1177.70000110.5F787 F805 L886 L896 A898 I902 L908F787-V811 HydrophobicContact CE1-CG1 3.93Å; F787-V811 HydrophobicContact CZ-CG1 4.21Å; F787-V811 WeakPolarHBondContact CZ-O 3.21Å; F805-V811 HydrophobicContact CB-CG2 4.35Å; F805-V811 HydrophobicContact CD1-CG2 4.05Å; F805-V811 HydrophobicContact CD2-CG1 4.21Å; F805-V811 HydrophobicContact CD2-CG2 3.98Å; F805-V811 HydrophobicContact CE1-CG2 4.31Å; F805-V811 HydrophobicContact CE2-CB 4.45Å; F805-V811 HydrophobicContact CE2-CG1 3.76Å; F805-V811 HydrophobicContact CE2-CG2 4.24Å; F805-V811 HydrophobicContact CG-CG2 3.87Å; F805-V811 HydrophobicContact CZ-CB 4.42Å; F805-V811 HydrophobicContact CZ-CG1 4.01Å; F805-V811 HydrophobicContact CZ-CG2 4.4Å; V811-L886 HydrophobicContact CB-CD2 3.94Å; V811-L886 HydrophobicContact CG1-CD2 4.25Å; V811-L886 HydrophobicContact CG2-CD2 3.7Å; V811-L896 PolarHBondContact N-O 3.39Å; V811-A898 HydrophobicContact CG2-CB 4.03Å; V811-I902 HydrophobicContact CG2-CD1 4.39Å; V811-L908 HydrophobicContact CG1-CD1 3.96Å; V811-L908 HydrophobicContact CG1-CD2 4.3Å
812I88.7Confident88.5Confident0 Ų033 Ų330%019%0.192CC..EExtended strand (participates in β ladder)trans-156153.5-179.6-161.7169.7000110.7Y772 F787 L799 L874 I878 L896Y772-I812 HydrophobicContact CE1-CD1 4.21Å; Y772-I812 HydrophobicContact CE1-CG1 4.04Å; F787-I812 HydrophobicContact CE2-CD1 4.26Å; F787-I812 HydrophobicContact CZ-CB 4.35Å; F787-I812 HydrophobicContact CZ-CD1 4.46Å; L799-I812 HydrophobicContact CD2-CD1 4.31Å; I812-L874 HydrophobicContact CD1-CB 4.31Å; I812-I878 HydrophobicContact CG2-CD1 3.99Å; I812-L896 HydrophobicContact CG2-CB 4.16Å; I812-L896 HydrophobicContact CG2-CD1 3.98Å; I812-L896 HydrophobicContact CG2-CG 4.37Å; I812-L896 WeakPolarHBondContact O-CB 3.38Å; I812-L896 PolarHBondContact O-N 2.85Å
813E88.6Confident88.7Confident17 Ų1731.5 Ų31.58%0.07918%0.184CC..EExtended strand (participates in β ladder)trans-77.4144.4165.7-169.9-174.6111.400109.7N692 L767 S815 N873 D894N692-E813 PolarHBondContact ND2-OE1 2.77Å; L767-E813 HydrophobicContact CD2-CB 4.49Å; E813-S815 PolarHBondContact O-N 3.34Å; E813-S815 WeakPolarHBondContact OE1-CB 3.26Å; E813-S815 PolarHBondContact OE1-OG 3.21Å; E813-N873 PolarHBondContact O-ND2 3.1Å; E813-N873 PolarHBondContact O-OD1 2.83Å; E813-D894 WeakPolarHBondContact CG-O 3.42Å
814Y89Confident88.9Confident10 Ų1029.9 Ų29.94%0.03917%0.174CC..  trans-92.292.4166-170.5-81.4000109.3Y854 A856 F858 L866 S868 S875 D894 L896Y814-Y854 PolarHBondContact OH-O 3.18Å; Y814-A856 HydrophobicContact CD1-CB 4.29Å; Y814-A856 HydrophobicContact CE1-CB 3.81Å; Y814-F858 AromaticContact CD1-CE2 3.59Å; Y814-F858 HydrophobicContact CD1-CE2 3.59Å; Y814-F858 AromaticContact CD1-CZ 3.73Å; Y814-F858 HydrophobicContact CD1-CZ 3.73Å; Y814-F858 HydrophobicContact CD2-CZ 4.09Å; Y814-F858 HydrophobicContact CE1-CE2 4.41Å; Y814-F858 HydrophobicContact CE1-CZ 4.36Å; Y814-F858 AromaticContact CG-CE2 3.76Å; Y814-F858 HydrophobicContact CG-CE2 3.76Å; Y814-F858 AromaticContact CG-CZ 3.59Å; Y814-F858 HydrophobicContact CG-CZ 3.59Å; Y814-L866 HydrophobicContact CD1-CB 4.26Å; Y814-L866 HydrophobicContact CD1-CD1 4.27Å; Y814-L866 HydrophobicContact CE1-CB 4.22Å; Y814-S868 WeakPolarHBondContact CE1-OG 3.4Å; Y814-S868 PolarHBondContact OH-OG 2.81Å; Y814-S875 WeakPolarHBondContact CD2-OG 3.4Å; Y814-D894 PolarHBondContact N-O 3.31Å; Y814-D894 VanDerWaalsContact N-O 3.14Å; Y814-L896 HydrophobicContact CD2-CD1 4.36Å
815S88.1Confident89Confident0 Ų027.8 Ų27.80%016%0.157CC..  trans-94.1141.8-175.3-43.70000113.1N692 E813 S868 G872 N873N692-S815 VanDerWaalsContact OD1-CA 3.25Å; N692-S815 WeakPolarHBondContact OD1-CA 3.48Å; E813-S815 PolarHBondContact O-N 3.34Å; E813-S815 WeakPolarHBondContact OE1-CB 3.26Å; E813-S815 PolarHBondContact OE1-OG 3.21Å; S815-S868 PolarHBondContact O-OG 3.09Å; S815-G872 VanDerWaalsContact O-CA 3.29Å; S815-G872 WeakPolarHBondContact O-CA 3.44Å; S815-N873 WeakPolarHBondContact CB-ND2 3.38Å; S815-N873 PolarHBondContact N-ND2 2.82Å; S815-N873 PolarHBondContact OG-ND2 3.31Å
816G89.8Confident88.9Confident0 Ų029.8 Ų29.80%016%0.164CC..  trans-165.7-163.7177.800000114.1N692 I693 D867N692-G816 PolarHBondContact OD1-N 3.09Å; N692-G816 PolarHBondContact OD1-O 3Å; I693-G816 PolarHBondContact N-O 3.05Å; G816-D867 WeakPolarHBondContact CA-O 3.34Å
817E91Very high88.8Confident15 Ų1525.9 Ų25.97%0.0714%0.144CC..EExtended strand (participates in β ladder)trans-79.1125.5164.3-59.5-166.7128.900109.9I693 T695 I819 R827 L866 D867 T870 K871I693-E817 CarbonylContact O-C 3.59Å; I693-E817 VanDerWaalsContact O-CA 3.32Å; I693-E817 WeakPolarHBondContact O-CA 3.39Å; T695-E817 HydrophobicContact CG2-CB 4.19Å; E817-I819 HydrophobicContact CB-CG2 4.47Å; E817-R827 IonicContact OE2-CZ 3.42Å; E817-R827 IonicContact OE2-NH1 3.53Å; E817-R827 PolarHBondContact OE2-NH1 3.18Å; E817-R827 IonicContact OE2-NH2 3.97Å; E817-R827 PolarHBondContact OE2-NH2 3.01Å; E817-L866 CarbonylContact O-C 3.53Å; E817-L866 WeakPolarHBondContact O-CA 3.49Å; E817-D867 HydrophobicContact CB-CB 4.48Å; E817-D867 PolarHBondContact N-O 2.98Å; E817-D867 PolarHBondContact O-N 2.9Å; E817-T870 PolarHBondContact OE2-OG1 2.77Å; E817-K871 HydrophobicContact CG-CB 4.25Å; E817-K871 HydrophobicContact CG-CD 3.98Å; E817-K871 HydrophobicContact CG-CG 4.32Å; E817-K871 WeakPolarHBondContact OE1-CD 3.35Å; E817-K871 WeakPolarHBondContact OE1-CE 3.39Å; E817-K871 IonicContact OE1-NZ 2.61Å; E817-K871 PolarHBondContact OE1-NZ 3.4Å
818V88.9Confident88.4Confident9 Ų919.4 Ų19.46%0.05511%0.114CC..EExtended strand (participates in β ladder)trans-87.7113.3173.3179.90000108.8N692 I693 Y694 T695 L864 L866N692-V818 HydrophobicContact CB-CG2 3.96Å; I693-V818 PolarHBondContact O-N 2.97Å; Y694-V818 HydrophobicContact CD1-CB 3.58Å; Y694-V818 HydrophobicContact CD1-CG1 3.65Å; Y694-V818 HydrophobicContact CD1-CG2 3.95Å; Y694-V818 HydrophobicContact CE1-CB 3.86Å; Y694-V818 HydrophobicContact CE1-CG1 3.78Å; Y694-V818 HydrophobicContact CE1-CG2 3.75Å; Y694-V818 HydrophobicContact CG-CB 4.3Å; T695-V818 PolarHBondContact N-O 2.79Å; T695-V818 VanDerWaalsContact N-O 3.17Å; T695-V818 PolarHBondContact OG1-O 3.42Å; V818-L864 HydrophobicContact CG1-CB 4.21Å; V818-L864 HydrophobicContact CG1-CD1 4.01Å; V818-L864 HydrophobicContact CG1-CD2 4.13Å; V818-L864 HydrophobicContact CG1-CG 4.33Å; V818-L866 HydrophobicContact CG2-CD2 3.49Å; V818-L866 VanDerWaalsContact CG2-CD2 3.49Å; V818-L866 HydrophobicContact CG2-CG 4.38Å
819I90Very high88Confident0 Ų022.2 Ų22.20%012%0.118CC..EExtended strand (participates in β ladder)trans-123.3169.2-178.857.6175.5000110.3T695 E817 E823 A824 L855 L864 V865 D867T695-I819 HydrophobicContact CG2-CG2 3.62Å; E817-I819 HydrophobicContact CB-CG2 4.47Å; I819-E823 HydrophobicContact CB-CB 4.17Å; I819-E823 HydrophobicContact CB-CG 3.8Å; I819-E823 HydrophobicContact CD1-CG 4.04Å; I819-E823 HydrophobicContact CG1-CG 4.48Å; I819-E823 HydrophobicContact CG2-CG 3.81Å; I819-A824 HydrophobicContact CD1-CB 3.81Å; I819-A824 HydrophobicContact CG1-CB 4.36Å; I819-L855 HydrophobicContact CD1-CD2 3.81Å; I819-L864 CarbonylContact O-C 3.6Å; I819-L864 WeakPolarHBondContact O-CA 3.01Å; I819-V865 HydrophobicContact CG1-CB 4.11Å; I819-V865 WeakPolarHBondContact CG1-O 3.38Å; I819-V865 PolarHBondContact N-O 2.89Å; I819-V865 PolarHBondContact O-N 3.01Å; I819-D867 HydrophobicContact CD1-CB 4.09Å
820D87.7Confident87.6Confident60 Ų6025.8 Ų25.832%0.32113%0.134SC..EExtended strand (participates in β ladder)trans-89.1176.7171.575.629.4000112.8A822 E823 A824D820-A822 VanDerWaalsContact C-N 3.34Å; D820-A822 PolarHBondContact O-N 2.87Å; D820-A822 WeakPolarHBondContact OD1-CA 3.24Å; D820-A822 WeakPolarHBondContact OD1-CB 3.35Å; D820-A822 PolarHBondContact OD1-N 2.86Å; D820-E823 PolarHBondContact OD1-N 2.82Å; D820-A824 VanDerWaalsContact O-CB 3.3Å; D820-A824 WeakPolarHBondContact O-CB 3.41Å; D820-A824 PolarHBondContact O-N 3.42Å
821I87.5Confident86.9Confident8 Ų826.1 Ų26.14%0.04114%0.137CC..Hα-helixtrans-69.2-26179-76.5164000113.6N825 N863 V865 F946 L948I821-N825 VanDerWaalsContact O-CB 3.28Å; I821-N825 WeakPolarHBondContact O-CB 3.49Å; I821-N825 VanDerWaalsContact O-CG 3.22Å; I821-N825 PolarHBondContact O-N 2.69Å; I821-N825 VanDerWaalsContact O-N 3.14Å; I821-N825 PolarHBondContact O-ND2 2.94Å; I821-N863 HydrophobicContact CD1-CB 3.81Å; I821-N863 WeakPolarHBondContact CD1-OD1 3.39Å; I821-N863 WeakPolarHBondContact CG1-O 3.41Å; I821-N863 PolarHBondContact N-O 2.81Å; I821-V865 HydrophobicContact CG1-CG2 3.95Å; I821-F946 HydrophobicContact CG1-CB 4.13Å; I821-F946 HydrophobicContact CG2-CB 4Å; I821-L948 HydrophobicContact CB-CD2 4.27Å; I821-L948 HydrophobicContact CD1-CD2 4.2Å; I821-L948 HydrophobicContact CG2-CD2 4.23Å; I821-L948 HydrophobicContact CG2-CG 4.3Å
822A85.6Confident85.8Confident67 Ų6726.7 Ų26.755%0.55414%0.14SC*.Hα-helixtrans-72.8-48.7176.300000110.2D820 N825 R826D820-A822 VanDerWaalsContact C-N 3.34Å; D820-A822 PolarHBondContact O-N 2.87Å; D820-A822 WeakPolarHBondContact OD1-CA 3.24Å; D820-A822 WeakPolarHBondContact OD1-CB 3.35Å; D820-A822 PolarHBondContact OD1-N 2.86Å; A822-N825 PolarHBondContact O-N 3.04Å; A822-R826 WeakPolarHBondContact O-CB 3.28Å; A822-R826 PolarHBondContact O-N 3.28Å
823E89.3Confident84.6Confident23 Ų2327.9 Ų27.911%0.10715%0.152CC..Hα-helixtrans-62-43.8175174.757.7-167.900111.7I819 D820 N825 R826 R827I819-E823 HydrophobicContact CB-CB 4.17Å; I819-E823 HydrophobicContact CB-CG 3.8Å; I819-E823 HydrophobicContact CD1-CG 4.04Å; I819-E823 HydrophobicContact CG1-CG 4.48Å; I819-E823 HydrophobicContact CG2-CG 3.81Å; D820-E823 PolarHBondContact OD1-N 2.82Å; E823-N825 VanDerWaalsContact C-N 3.33Å; E823-N825 PolarHBondContact O-N 3.09Å; E823-R826 WeakPolarHBondContact O-CB 3.18Å; E823-R826 PolarHBondContact O-N 3.44Å; E823-R826 VanDerWaalsContact O-N 3.15Å; E823-R826 IonicContact OE1-CZ 2.72Å; E823-R826 IonicContact OE1-NH2 3.22Å; E823-R826 PolarHBondContact OE1-NH2 2.89Å; E823-R826 IonicContact OE2-CZ 2.84Å; E823-R826 VanDerWaalsContact OE2-CZ 3.29Å; E823-R826 IonicContact OE2-NE 2.82Å; E823-R826 PolarHBondContact OE2-NE 3.26Å; E823-R826 IonicContact OE2-NH2 3.84Å; E823-R826 PolarHBondContact OE2-NH2 2.94Å; E823-R827 WeakPolarHBondContact O-CG 3.24Å; E823-R827 PolarHBondContact O-N 3.36Å; E823-R827 IonicContact OE1-CZ 3.89Å; E823-R827 IonicContact OE1-NE 3.79Å; E823-R827 PolarHBondContact OE1-NE 2.95Å; E823-R827 IonicContact OE1-NH2 3.65Å; E823-R827 PolarHBondContact OE1-NH2 3.47Å; E823-R827 VanDerWaalsContact OE1-NH2 3.14Å
824A89.2Confident82.7Confident0 Ų033.8 Ų33.80%019%0.192CC..Hα-helixtrans-60.6-41.5175.900000112.5I819 D820 I828 L855 V865 F946I819-A824 HydrophobicContact CD1-CB 3.81Å; I819-A824 HydrophobicContact CG1-CB 4.36Å; D820-A824 VanDerWaalsContact O-CB 3.3Å; D820-A824 WeakPolarHBondContact O-CB 3.41Å; D820-A824 PolarHBondContact O-N 3.42Å; A824-I828 WeakPolarHBondContact O-CG1 3.25Å; A824-I828 PolarHBondContact O-N 3.3Å; A824-I828 VanDerWaalsContact O-N 3.16Å; A824-L855 HydrophobicContact CB-CD2 4.27Å; A824-V865 HydrophobicContact CB-CB 3.88Å; A824-V865 HydrophobicContact CB-CG1 3.9Å; A824-V865 HydrophobicContact CB-CG2 3.8Å; A824-F946 HydrophobicContact CB-CD2 3.84Å; A824-F946 HydrophobicContact CB-CE2 4.08Å
825N89.3Confident80.8Confident32 Ų3238.5 Ų38.517%0.17122%0.218CC..Hα-helixtrans-71.1-32.6175.2-76.5-35.8000112.6I821 A822 E823 I828 I829 S945 F946I821-N825 VanDerWaalsContact O-CB 3.28Å; I821-N825 WeakPolarHBondContact O-CB 3.49Å; I821-N825 VanDerWaalsContact O-CG 3.22Å; I821-N825 PolarHBondContact O-N 2.69Å; I821-N825 VanDerWaalsContact O-N 3.14Å; I821-N825 PolarHBondContact O-ND2 2.94Å; A822-N825 PolarHBondContact O-N 3.04Å; E823-N825 VanDerWaalsContact C-N 3.33Å; E823-N825 PolarHBondContact O-N 3.09Å; N825-I828 PolarHBondContact O-N 3.03Å; N825-I829 VanDerWaalsContact O-CG1 3.32Å; N825-I829 WeakPolarHBondContact O-CG1 3.48Å; N825-I829 PolarHBondContact O-N 3.25Å; N825-I829 VanDerWaalsContact O-N 3.09Å; N825-S945 WeakPolarHBondContact OD1-CA 3.32Å; N825-S945 WeakPolarHBondContact OD1-CB 3.41Å; N825-F946 PolarHBondContact ND2-O 2.97Å; N825-F946 PolarHBondContact OD1-N 3.16Å
826R88.1Confident78.8Confident43 Ų4339.3 Ų39.316%0.16223%0.225CC..Hα-helixtrans-62.6-50.9173.9-162.5-169.764.563.118.8110.5E161 A822 E823 I828 I829 E830E161-R826 IonicContact OE1-CZ 3.47Å; E161-R826 IonicContact OE1-NE 2.63Å; E161-R826 PolarHBondContact OE1-NE 3.15Å; E161-R826 VanDerWaalsContact OE1-NE 3.13Å; E161-R826 IonicContact OE1-NH1 3.74Å; E161-R826 PolarHBondContact OE1-NH1 2.93Å; E161-R826 IonicContact OE1-NH2 3.22Å; E161-R826 IonicContact OE2-CZ 2.82Å; E161-R826 IonicContact OE2-NE 2.68Å; E161-R826 IonicContact OE2-NH1 3.74Å; E161-R826 PolarHBondContact OE2-NH1 3.39Å; E161-R826 VanDerWaalsContact OE2-NH1 3.13Å; A822-R826 WeakPolarHBondContact O-CB 3.28Å; A822-R826 PolarHBondContact O-N 3.28Å; E823-R826 WeakPolarHBondContact O-CB 3.18Å; E823-R826 PolarHBondContact O-N 3.44Å; E823-R826 VanDerWaalsContact O-N 3.15Å; E823-R826 IonicContact OE1-CZ 2.72Å; E823-R826 IonicContact OE1-NH2 3.22Å; E823-R826 PolarHBondContact OE1-NH2 2.89Å; E823-R826 IonicContact OE2-CZ 2.84Å; E823-R826 VanDerWaalsContact OE2-CZ 3.29Å; E823-R826 IonicContact OE2-NE 2.82Å; E823-R826 PolarHBondContact OE2-NE 3.26Å; E823-R826 IonicContact OE2-NH2 3.84Å; E823-R826 PolarHBondContact OE2-NH2 2.94Å; R826-I828 VanDerWaalsContact C-N 3.32Å; R826-I828 PolarHBondContact O-N 3.24Å; R826-I829 PolarHBondContact O-N 3.12Å; R826-E830 IonicContact CZ-OE2 2.69Å; R826-E830 IonicContact NH1-OE1 3.68Å; R826-E830 PolarHBondContact NH1-OE1 3.19Å; R826-E830 IonicContact NH1-OE2 3.23Å; R826-E830 PolarHBondContact NH1-OE2 2.67Å; R826-E830 IonicContact NH2-OE2 2.76Å; R826-E830 PolarHBondContact NH2-OE2 3.38Å; R826-E830 PolarHBondContact O-N 3.25Å
827R88.7Confident76.5Confident41 Ų4143.5 Ų43.516%0.15525%0.247CC..Hα-helixtrans-55.9-42174.8-68.9-177.3-173-156-0.8112.5E817 E823 A831 D867E817-R827 IonicContact OE2-CZ 3.42Å; E817-R827 IonicContact OE2-NH1 3.53Å; E817-R827 PolarHBondContact OE2-NH1 3.18Å; E817-R827 IonicContact OE2-NH2 3.97Å; E817-R827 PolarHBondContact OE2-NH2 3.01Å; E823-R827 WeakPolarHBondContact O-CG 3.24Å; E823-R827 PolarHBondContact O-N 3.36Å; E823-R827 IonicContact OE1-CZ 3.89Å; E823-R827 IonicContact OE1-NE 3.79Å; E823-R827 PolarHBondContact OE1-NE 2.95Å; E823-R827 IonicContact OE1-NH2 3.65Å; E823-R827 PolarHBondContact OE1-NH2 3.47Å; E823-R827 VanDerWaalsContact OE1-NH2 3.14Å; R827-A831 VanDerWaalsContact O-CB 3.22Å; R827-A831 WeakPolarHBondContact O-CB 3.5Å; R827-A831 PolarHBondContact O-N 3.01Å; R827-D867 VanDerWaalsContact CD-OD2 3.25Å; R827-D867 WeakPolarHBondContact CD-OD2 3.41Å; R827-D867 IonicContact CZ-OD2 3.21Å; R827-D867 IonicContact NE-OD2 2.75Å; R827-D867 IonicContact NH1-OD2 2.65Å; R827-D867 PolarHBondContact NH1-OD2 2.94Å
828I83.1Confident74.2Confident3 Ų345.2 Ų45.22%0.01526%0.26CS..Hα-helixtrans-58.3-47.3173.7-77.3166.5000111.7A824 N825 R826 A831 L832 L855 L918 M923 F946A824-I828 WeakPolarHBondContact O-CG1 3.25Å; A824-I828 PolarHBondContact O-N 3.3Å; A824-I828 VanDerWaalsContact O-N 3.16Å; N825-I828 PolarHBondContact O-N 3.03Å; R826-I828 VanDerWaalsContact C-N 3.32Å; R826-I828 PolarHBondContact O-N 3.24Å; I828-A831 PolarHBondContact O-N 2.87Å; I828-L832 HydrophobicContact CG2-CD1 3.82Å; I828-L832 VanDerWaalsContact O-CG 3.28Å; I828-L832 WeakPolarHBondContact O-CG 3.47Å; I828-L832 PolarHBondContact O-N 3.1Å; I828-L855 HydrophobicContact CD1-CD1 3.86Å; I828-L855 HydrophobicContact CG1-CD1 3.62Å; I828-L918 HydrophobicContact CD1-CB 4.45Å; I828-L918 HydrophobicContact CD1-CD1 3.99Å; I828-M923 HydrophobicContact CD1-CE 4.08Å; I828-M923 HydrophobicContact CG1-CE 4.29Å; I828-M923 HydrophobicContact CG2-CE 3.69Å; I828-F946 HydrophobicContact CD1-CD2 4.16Å; I828-F946 HydrophobicContact CD1-CE2 4.16Å
829I78.4Confident72Confident97 Ų9746.9 Ų46.950%0.49727%0.272SS..Hα-helixtrans-66.8-42.8-177.2-69.3164.6000111.1N825 R826 A831 L832 G833N825-I829 VanDerWaalsContact O-CG1 3.32Å; N825-I829 WeakPolarHBondContact O-CG1 3.48Å; N825-I829 PolarHBondContact O-N 3.25Å; N825-I829 VanDerWaalsContact O-N 3.09Å; R826-I829 PolarHBondContact O-N 3.12Å; I829-A831 PolarHBondContact O-N 3.32Å; I829-L832 PolarHBondContact O-N 3.23Å; I829-G833 PolarHBondContact O-N 2.71Å; I829-G833 VanDerWaalsContact O-N 3.07Å
830E80.2Confident69.7Low113 Ų11348.7 Ų48.753%0.52828%0.281SS..Hα-helixtrans-59.8-45.9175.2-69.1-173.1126.600112R826 L832 G833R826-E830 IonicContact CZ-OE2 2.69Å; R826-E830 IonicContact NH1-OE1 3.68Å; R826-E830 PolarHBondContact NH1-OE1 3.19Å; R826-E830 IonicContact NH1-OE2 3.23Å; R826-E830 PolarHBondContact NH1-OE2 2.67Å; R826-E830 IonicContact NH2-OE2 2.76Å; R826-E830 PolarHBondContact NH2-OE2 3.38Å; R826-E830 PolarHBondContact O-N 3.25Å; E830-L832 PolarHBondContact O-N 3.32Å; E830-G833 WeakPolarHBondContact O-CA 3.31Å; E830-G833 PolarHBondContact O-N 2.95Å; E830-G833 VanDerWaalsContact O-N 3.1Å
831A73.7Confident67.2Low11 Ų1150.2 Ų50.29%0.09129%0.293CS..Hα-helixtrans-68.4-29.8-178.700000114R827 I828 I829 S851 T853 T920R827-A831 VanDerWaalsContact O-CB 3.22Å; R827-A831 WeakPolarHBondContact O-CB 3.5Å; R827-A831 PolarHBondContact O-N 3.01Å; I828-A831 PolarHBondContact O-N 2.87Å; I829-A831 PolarHBondContact O-N 3.32Å; A831-S851 WeakPolarHBondContact CB-O 3.38Å; A831-T853 HydrophobicContact CB-CG2 3.9Å; A831-T920 HydrophobicContact CB-CG2 3.74Å
832L67Low64.6Low12 Ų1252.8 Ų52.86%0.06331%0.312CS..Hα-helixtrans-74.7-26.4169.9-71.3167.5000113I828 I829 E830 A836 I840 L850 T920I828-L832 HydrophobicContact CG2-CD1 3.82Å; I828-L832 VanDerWaalsContact O-CG 3.28Å; I828-L832 WeakPolarHBondContact O-CG 3.47Å; I828-L832 PolarHBondContact O-N 3.1Å; I829-L832 PolarHBondContact O-N 3.23Å; E830-L832 PolarHBondContact O-N 3.32Å; L832-A836 HydrophobicContact CB-CB 3.78Å; L832-A836 HydrophobicContact CD1-CB 4.48Å; L832-I840 HydrophobicContact CD1-CD1 4.2Å; L832-I840 HydrophobicContact CD2-CD1 4.14Å; L832-I840 HydrophobicContact CD2-CG1 4.09Å; L832-L850 HydrophobicContact CD2-CD1 4.21Å; L832-T920 HydrophobicContact CD2-CG2 4.5Å; L832-T920 HydrophobicContact CG-CG2 4.23Å
833G62.6Low62.2Low24 Ų2452.6 Ų52.625%0.24731%0.306CS..  trans69.8178.5178.600000114.8I829 E830 N835 A836I829-G833 PolarHBondContact O-N 2.71Å; I829-G833 VanDerWaalsContact O-N 3.07Å; E830-G833 WeakPolarHBondContact O-CA 3.31Å; E830-G833 PolarHBondContact O-N 2.95Å; E830-G833 VanDerWaalsContact O-N 3.1Å; G833-N835 PolarHBondContact O-N 3.21Å; G833-A836 WeakPolarHBondContact O-CB 3.47Å; G833-A836 PolarHBondContact O-N 3.31Å
834P50.5Low59.5Low141 Ų14160.2 Ų60.292%0.91633%0.334SS*.THydrogen-bonded Turntrans-64.7-8.3-177.628-36.8000114.1
835N47.8Very low56.6Low109 Ų10969.5 Ų69.558%0.58338%0.375SS*.THydrogen-bonded Turntrans-96.54.8176.4-81.9-23.4000113.4G833 L837 S838 S839G833-N835 PolarHBondContact O-N 3.21Å; N835-L837 VanDerWaalsContact C-N 3.32Å; N835-L837 PolarHBondContact O-N 3.48Å; N835-S838 WeakPolarHBondContact CB-OG 3.43Å; N835-S838 CarbonylContact O-C 3.37Å; N835-S838 WeakPolarHBondContact O-CA 3.4Å; N835-S838 WeakPolarHBondContact O-CB 3.46Å; N835-S838 PolarHBondContact O-N 3.47Å; N835-S838 PolarHBondContact O-OG 3.38Å; N835-S839 PolarHBondContact O-N 2.91Å; N835-S839 PolarHBondContact O-OG 2.83Å
836A47Very low53.6Low17 Ų1771.5 Ų71.514%0.1440%0.402CS..Hα-helixtrans-36.4-51.7-171.400000115.6L832 G833 S838 S839 I840L832-A836 HydrophobicContact CB-CB 3.78Å; L832-A836 HydrophobicContact CD1-CB 4.48Å; G833-A836 WeakPolarHBondContact O-CB 3.47Å; G833-A836 PolarHBondContact O-N 3.31Å; A836-S838 VanDerWaalsContact C-N 3.31Å; A836-S838 PolarHBondContact O-N 2.99Å; A836-S839 WeakPolarHBondContact O-CB 3.48Å; A836-S839 PolarHBondContact O-N 3.48Å; A836-S839 VanDerWaalsContact O-N 3.15Å; A836-I840 WeakPolarHBondContact O-CG1 3.29Å; A836-I840 PolarHBondContact O-N 2.76Å
837L40.9Very low50.8Low89 Ų8977.9 Ų77.947%0.46643%0.432SS..Hα-helixtrans-59.6-40.7179.2-169.474.6000112.2N835 T841 A1013N835-L837 VanDerWaalsContact C-N 3.32Å; N835-L837 PolarHBondContact O-N 3.48Å; L837-T841 WeakPolarHBondContact O-CB 3.18Å; L837-T841 VanDerWaalsContact O-CG2 3.25Å; L837-T841 WeakPolarHBondContact O-CG2 3.32Å; L837-T841 PolarHBondContact O-N 3.12Å; L837-T841 PolarHBondContact O-OG1 3.18Å; L837-A1013 HydrophobicContact CD1-CB 3.72Å; L837-A1013 HydrophobicContact CD2-CB 4.08Å
838S43.9Very low48.1Very low51 Ų5183.8 Ų83.836%0.35746%0.461SS..Hα-helixtrans-73.9-37.5174.472.40000112.4N835 A836 I840 T841 S842N835-S838 WeakPolarHBondContact CB-OG 3.43Å; N835-S838 CarbonylContact O-C 3.37Å; N835-S838 WeakPolarHBondContact O-CA 3.4Å; N835-S838 WeakPolarHBondContact O-CB 3.46Å; N835-S838 PolarHBondContact O-N 3.47Å; N835-S838 PolarHBondContact O-OG 3.38Å; A836-S838 VanDerWaalsContact C-N 3.31Å; A836-S838 PolarHBondContact O-N 2.99Å; S838-I840 PolarHBondContact O-N 3.18Å; S838-T841 PolarHBondContact O-N 2.86Å; S838-S842 WeakPolarHBondContact O-CA 3.39Å; S838-S842 WeakPolarHBondContact O-CB 2.98Å; S838-S842 PolarHBondContact O-N 3.29Å; S838-S842 PolarHBondContact O-OG 3.26Å
839S41.9Very low46.1Very low43 Ų4388.8 Ų88.830%0.30149%0.494SS..Hα-helixtrans-58.8-45.1176-51.50000111.7N835 A836N835-S839 PolarHBondContact O-N 2.91Å; N835-S839 PolarHBondContact O-OG 2.83Å; A836-S839 WeakPolarHBondContact O-CB 3.48Å; A836-S839 PolarHBondContact O-N 3.48Å; A836-S839 VanDerWaalsContact O-N 3.15Å
840I41.3Very low44.8Very low38 Ų3886.7 Ų86.720%0.19548%0.483CS..Hα-helixtrans-74.1-29.7-178.6-64.9165.3000112L832 A836 S838L832-I840 HydrophobicContact CD1-CD1 4.2Å; L832-I840 HydrophobicContact CD2-CD1 4.14Å; L832-I840 HydrophobicContact CD2-CG1 4.09Å; A836-I840 WeakPolarHBondContact O-CG1 3.29Å; A836-I840 PolarHBondContact O-N 2.76Å; S838-I840 PolarHBondContact O-N 3.18Å
841T35.9Very low43.8Very low92 Ų9285.3 Ų85.356%0.56449%0.486SS*.Hα-helixtrans-100.2-18-174.958.60000115.4L837 S838 S843L837-T841 WeakPolarHBondContact O-CB 3.18Å; L837-T841 VanDerWaalsContact O-CG2 3.25Å; L837-T841 WeakPolarHBondContact O-CG2 3.32Å; L837-T841 PolarHBondContact O-N 3.12Å; L837-T841 PolarHBondContact O-OG1 3.18Å; S838-T841 PolarHBondContact O-N 2.86Å; T841-S843 PolarHBondContact O-N 2.7Å
842S32.8Very low43.6Very low62 Ų6290.5 Ų90.543%0.43451%0.508SS..  trans-104.174.8-166.4-58.90000114.4S838 R844S838-S842 WeakPolarHBondContact O-CA 3.39Å; S838-S842 WeakPolarHBondContact O-CB 2.98Å; S838-S842 PolarHBondContact O-N 3.29Å; S838-S842 PolarHBondContact O-OG 3.26Å; S842-R844 PolarHBondContact O-N 3.33Å
843S35.6Very low44.3Very low63 Ų6390.3 Ų90.344%0.44151%0.508SS..THydrogen-bonded Turntrans-62.316.2173.1-310000115.6T841T841-S843 PolarHBondContact O-N 2.7Å
844R32.7Very low45.5Very low184 Ų18491.4 Ų91.469%0.69450%0.504SS*.THydrogen-bonded Turntrans-139.9-2.4-158.2-54.5-168.1-166.8-1534.1117.6S842 M1034S842-R844 PolarHBondContact O-N 3.33Å; R844-M1034 PolarHBondContact NH1-O 3.33Å; R844-M1034 PolarHBondContact NH2-O 3.19Å
845K26.5Very low47.4Very low195 Ų19584.7 Ų84.785%0.84846%0.461SS*.SBendtrans-146.3116.5-179.4-74.1-173.9179.8174.60113.8
846G26.3Very low49.4Very low73 Ų7379.5 Ų79.575%0.75343%0.433SS*.  trans57.473.4157.100000115.3H848G846-H848 PolarHBondContact O-N 3.39Å
847F29.6Very low51.2Low178 Ų17879.6 Ų79.678%0.78143%0.43SS*.  trans-66.991.9178.3-145.7-85.9000110.7
848H32.1Very low52.9Low164 Ų16477 Ų7776%0.75942%0.415SS*.PPolyproline II helixtrans-72.7130.4149.4-75.5-97.4000106.5G846 L850G846-H848 PolarHBondContact O-N 3.39Å; H848-L850 PolarHBondContact O-N 3.16Å
849P41.5Very low54.2Low109 Ų10975.8 Ų75.871%0.70841%0.407SS*.PPolyproline II helixtrans-61132.3172.526.8-32.9000108.8
850L51Low55.6Low52 Ų5275.5 Ų75.527%0.27240%0.404SS..PPolyproline II helixtrans-68.8154.1166.9-61174.1000108.5L832 H848 E852L832-L850 HydrophobicContact CD2-CD1 4.21Å; H848-L850 PolarHBondContact O-N 3.16Å; L850-E852 PolarHBondContact O-N 2.84Å
851S59.7Low57Low84 Ų8481.4 Ų81.459%0.58742%0.424SS*.PPolyproline II helixtrans-64127.2168.6-56.70000108.4A831 T920A831-S851 WeakPolarHBondContact CB-O 3.38Å; S851-T920 PolarHBondContact O-OG1 2.72Å
852E69.1Low58.7Low120 Ų12080.1 Ų80.156%0.56141%0.414SS*.PPolyproline II helixtrans-83.8126-177.6-67.3-179.3173.800111.5L850 Y854 T920L850-E852 PolarHBondContact O-N 2.84Å; E852-Y854 HydrophobicContact CB-CE2 3.75Å; E852-Y854 PolarHBondContact OE2-OH 2.9Å; E852-T920 WeakPolarHBondContact CA-OG1 3.38Å
853T80.9Confident60.9Low9 Ų979 Ų796%0.05540%0.403CS..PPolyproline II helixtrans-95.6151.8170.361.70000111.3A831 L855 L918 S919 T920A831-T853 HydrophobicContact CB-CG2 3.9Å; T853-L855 HydrophobicContact CG2-CD1 4.17Å; T853-L918 PolarHBondContact OG1-O 3.47Å; T853-S919 WeakPolarHBondContact O-CA 3.39Å; T853-S919 WeakPolarHBondContact O-CB 3.42Å; T853-S919 PolarHBondContact O-OG 3.36Å; T853-S919 WeakPolarHBondContact OG1-CA 3.39Å; T853-T920 HydrophobicContact CG2-CG2 3.84Å; T853-T920 PolarHBondContact N-OG1 3.01Å; T853-T920 VanDerWaalsContact N-OG1 3.14Å; T853-T920 PolarHBondContact OG1-N 3.17Å; T853-T920 VanDerWaalsContact OG1-N 3.14Å
854Y88Confident63.2Low46 Ų4677.4 Ų77.418%0.1839%0.389CS..  trans-129.154.9-178.4-69.6-103.5000110Y814 E852 S868 R876 F917Y814-Y854 PolarHBondContact OH-O 3.18Å; E852-Y854 HydrophobicContact CB-CE2 3.75Å; E852-Y854 PolarHBondContact OE2-OH 2.9Å; Y854-S868 PolarHBondContact O-N 2.76Å; Y854-R876 HydrophobicContact CD1-CB 4.24Å; Y854-F917 HydrophobicContact CD1-CZ 4.38Å
855L90.7Very high65.9Low0 Ų068.8 Ų68.80%036%0.357CS..EExtended strand (participates in β ladder)trans-94.5127.6-168.5-64161.8000111.2I819 A824 I828 T853 V865 L866 D867 F917 L918 F946I819-L855 HydrophobicContact CD1-CD2 3.81Å; A824-L855 HydrophobicContact CB-CD2 4.27Å; I828-L855 HydrophobicContact CD1-CD1 3.86Å; I828-L855 HydrophobicContact CG1-CD1 3.62Å; T853-L855 HydrophobicContact CG2-CD1 4.17Å; L855-V865 HydrophobicContact CB-CG1 3.97Å; L855-V865 HydrophobicContact CD2-CG1 3.9Å; L855-L866 CarbonylContact C-O 3.54Å; L855-L866 VanDerWaalsContact CA-O 3.29Å; L855-L866 WeakPolarHBondContact CA-O 3.3Å; L855-D867 HydrophobicContact CD2-CB 3.56Å; L855-F917 CarbonylContact O-C 3.6Å; L855-F917 VanDerWaalsContact O-CA 3.32Å; L855-F917 WeakPolarHBondContact O-CA 3.26Å; L855-L918 PolarHBondContact N-O 3.1Å; L855-L918 PolarHBondContact O-N 3.46Å; L855-F946 HydrophobicContact CB-CE2 3.77Å; L855-F946 HydrophobicContact CB-CZ 3.88Å; L855-F946 HydrophobicContact CD1-CE2 4.2Å
856A89.3Confident68.9Low0 Ų059.7 Ų59.70%032%0.317CS..EExtended strand (participates in β ladder)trans-129.3145.1179.100000112.3Y814 F858 V865 L866 F917Y814-A856 HydrophobicContact CD1-CB 4.29Å; Y814-A856 HydrophobicContact CE1-CB 3.81Å; A856-F858 HydrophobicContact CB-CE1 3.93Å; A856-F858 HydrophobicContact CB-CE2 3.77Å; A856-F858 HydrophobicContact CB-CZ 3.43Å; A856-F858 VanDerWaalsContact CB-CZ 3.43Å; A856-V865 WeakPolarHBondContact O-CA 3.48Å; A856-V865 WeakPolarHBondContact O-CG1 3.34Å; A856-L866 PolarHBondContact N-O 3.47Å; A856-L866 PolarHBondContact O-N 3.28Å; A856-F917 HydrophobicContact CB-CD2 4.14Å
857R86.6Confident72.1Confident20 Ų2056.6 Ų56.68%0.07528%0.284CS..  trans-133.992.7174.6-175.7172.472.2161.9-3.2112.2S859 L864 V865 Q916 F946 K947R857-S859 WeakPolarHBondContact CG-O 3.43Å; R857-L864 WeakPolarHBondContact CD-O 3.35Å; R857-L864 VanDerWaalsContact CG-O 3.24Å; R857-L864 WeakPolarHBondContact CG-O 3.41Å; R857-V865 HydrophobicContact CB-CG2 4.42Å; R857-Q916 HydrophobicContact CB-CB 4.21Å; R857-Q916 VanDerWaalsContact CZ-OE1 3.25Å; R857-Q916 PolarHBondContact N-O 3.27Å; R857-F946 HydrophobicContact CB-CD1 4.18Å; R857-F946 HydrophobicContact CB-CE1 3.74Å; R857-K947 PolarHBondContact NH1-O 3.44Å; R857-K947 PolarHBondContact NH2-O 3.33Å
858F74.8Confident75Confident33 Ų3348.1 Ų48.115%0.14525%0.247CC..SBendtrans-81-16.6179.4-46.2-63.7000113.6Y814 A856 L866 A888 D894 L896 A915Y814-F858 AromaticContact CD1-CE2 3.59Å; Y814-F858 HydrophobicContact CD1-CE2 3.59Å; Y814-F858 AromaticContact CD1-CZ 3.73Å; Y814-F858 HydrophobicContact CD1-CZ 3.73Å; Y814-F858 HydrophobicContact CD2-CZ 4.09Å; Y814-F858 HydrophobicContact CE1-CE2 4.41Å; Y814-F858 HydrophobicContact CE1-CZ 4.36Å; Y814-F858 AromaticContact CG-CE2 3.76Å; Y814-F858 HydrophobicContact CG-CE2 3.76Å; Y814-F858 AromaticContact CG-CZ 3.59Å; Y814-F858 HydrophobicContact CG-CZ 3.59Å; A856-F858 HydrophobicContact CB-CE1 3.93Å; A856-F858 HydrophobicContact CB-CE2 3.77Å; A856-F858 HydrophobicContact CB-CZ 3.43Å; A856-F858 VanDerWaalsContact CB-CZ 3.43Å; F858-L866 HydrophobicContact CD2-CD1 3.89Å; F858-L866 HydrophobicContact CE2-CD1 3.77Å; F858-A888 HydrophobicContact CB-CB 4.44Å; F858-A888 HydrophobicContact CD1-CB 3.21Å; F858-A888 HydrophobicContact CE1-CB 3.55Å; F858-A888 HydrophobicContact CG-CB 3.99Å; F858-D894 HydrophobicContact CB-CB 4.45Å; F858-D894 HydrophobicContact CD2-CB 3.49Å; F858-D894 VanDerWaalsContact CD2-CB 3.49Å; F858-D894 HydrophobicContact CE2-CB 4.09Å; F858-D894 HydrophobicContact CG-CB 4.3Å; F858-L896 HydrophobicContact CE1-CD2 4.42Å; F858-L896 HydrophobicContact CZ-CD2 4.46Å; F858-A915 HydrophobicContact CD1-CB 4.37Å; F858-A915 HydrophobicContact CE1-CB 4.09Å
859S72.1Confident77.6Confident27 Ų2741.2 Ų41.219%0.18922%0.219CC..  trans-129.8109.3172.5-175.50000111.8R857 R861R857-S859 WeakPolarHBondContact CG-O 3.43Å; S859-R861 PolarHBondContact O-N 2.74Å
860S70.7Confident79.7Confident36 Ų3639.5 Ų39.525%0.25221%0.207SC..THydrogen-bonded Turntrans-63.6-31.1170.4-600000112.2L862 N863 Q916 Y949S860-L862 PolarHBondContact O-N 3.11Å; S860-N863 PolarHBondContact O-N 3.3Å; S860-Q916 PolarHBondContact OG-NE2 3.17Å; S860-Q916 VanDerWaalsContact OG-NE2 3.07Å; S860-Y949 VanDerWaalsContact O-CB 3.23Å; S860-Y949 WeakPolarHBondContact O-CB 3.44Å
861R70.4Confident81.6Confident163 Ų16340.2 Ų40.262%0.61521%0.208SC*.THydrogen-bonded Turntrans-66.9-34.5-169.2-167.9173.7-166.4-168.41.1113.9S859 N863 Y949 E951S859-R861 PolarHBondContact O-N 2.74Å; R861-N863 VanDerWaalsContact C-N 3.34Å; R861-Y949 HydrophobicContact CB-CE1 4.33Å; R861-Y949 HydrophobicContact CG-CD1 4.45Å; R861-Y949 HydrophobicContact CG-CE1 3.95Å; R861-E951 IonicContact CZ-OE1 3.5Å; R861-E951 IonicContact NE-OE1 2.77Å; R861-E951 PolarHBondContact NE-OE1 3.08Å; R861-E951 IonicContact NH2-OE1 2.95Å; R861-E951 PolarHBondContact NH2-OE1 3.46Å; R861-E951 IonicContact NH2-OE2 3.71Å
862L72.1Confident83Confident65 Ų6536.2 Ų36.234%0.3418%0.18SC..THydrogen-bonded Turntrans-83.6-9.4-178.8-61.4178.1000113.3S860 L864S860-L862 PolarHBondContact O-N 3.11Å; L862-L864 HydrophobicContact CB-CB 4.44Å; L862-L864 HydrophobicContact CB-CD1 3.88Å; L862-L864 HydrophobicContact CB-CG 3.9Å; L862-L864 HydrophobicContact CD1-CD1 4.14Å; L862-L864 PolarHBondContact O-N 2.8Å
863N79.1Confident83.9Confident39 Ų3930.5 Ų30.521%0.20915%0.154CC..THydrogen-bonded Turntrans55.523.5-172.8-74.8-50.9000115.1I821 S860 R861 L948 Y949I821-N863 HydrophobicContact CD1-CB 3.81Å; I821-N863 WeakPolarHBondContact CD1-OD1 3.39Å; I821-N863 WeakPolarHBondContact CG1-O 3.41Å; I821-N863 PolarHBondContact N-O 2.81Å; S860-N863 PolarHBondContact O-N 3.3Å; R861-N863 VanDerWaalsContact C-N 3.34Å; N863-L948 HydrophobicContact CB-CD2 4.38Å; N863-Y949 PolarHBondContact ND2-O 2.81Å; N863-Y949 PolarHBondContact OD1-N 3.33Å
864L84.6Confident84.4Confident29 Ų2930.9 Ų30.915%0.15216%0.155CC..EExtended strand (participates in β ladder)trans-94.7159.3175.9-57.9173.8000111.5L699 I703 V818 I819 R857 L862L699-L864 HydrophobicContact CB-CD2 4.38Å; L699-L864 HydrophobicContact CD1-CD2 4.27Å; L699-L864 HydrophobicContact CD2-CD2 3.92Å; L699-L864 HydrophobicContact CG-CD2 4.42Å; I703-L864 HydrophobicContact CD1-CD1 3.73Å; I703-L864 HydrophobicContact CG1-CD1 4.06Å; V818-L864 HydrophobicContact CG1-CB 4.21Å; V818-L864 HydrophobicContact CG1-CD1 4.01Å; V818-L864 HydrophobicContact CG1-CD2 4.13Å; V818-L864 HydrophobicContact CG1-CG 4.33Å; I819-L864 CarbonylContact O-C 3.6Å; I819-L864 WeakPolarHBondContact O-CA 3.01Å; R857-L864 WeakPolarHBondContact CD-O 3.35Å; R857-L864 VanDerWaalsContact CG-O 3.24Å; R857-L864 WeakPolarHBondContact CG-O 3.41Å; L862-L864 HydrophobicContact CB-CB 4.44Å; L862-L864 HydrophobicContact CB-CD1 3.88Å; L862-L864 HydrophobicContact CB-CG 3.9Å; L862-L864 HydrophobicContact CD1-CD1 4.14Å; L862-L864 PolarHBondContact O-N 2.8Å
865V88.7Confident84.5Confident2 Ų228.7 Ų28.71%0.01215%0.147CC..EExtended strand (participates in β ladder)trans-138.3143.5173.4-178.30000108.4I819 I821 A824 L855 A856 R857 F946I819-V865 HydrophobicContact CG1-CB 4.11Å; I819-V865 WeakPolarHBondContact CG1-O 3.38Å; I819-V865 PolarHBondContact N-O 2.89Å; I819-V865 PolarHBondContact O-N 3.01Å; I821-V865 HydrophobicContact CG1-CG2 3.95Å; A824-V865 HydrophobicContact CB-CB 3.88Å; A824-V865 HydrophobicContact CB-CG1 3.9Å; A824-V865 HydrophobicContact CB-CG2 3.8Å; L855-V865 HydrophobicContact CB-CG1 3.97Å; L855-V865 HydrophobicContact CD2-CG1 3.9Å; A856-V865 WeakPolarHBondContact O-CA 3.48Å; A856-V865 WeakPolarHBondContact O-CG1 3.34Å; R857-V865 HydrophobicContact CB-CG2 4.42Å; V865-F946 HydrophobicContact CG1-CD2 4.45Å; V865-F946 HydrophobicContact CG1-CE1 4.41Å; V865-F946 HydrophobicContact CG1-CE2 3.77Å; V865-F946 HydrophobicContact CG1-CZ 3.74Å; V865-F946 HydrophobicContact CG2-CD1 4.24Å; V865-F946 HydrophobicContact CG2-CD2 4.1Å; V865-F946 HydrophobicContact CG2-CE1 4.33Å; V865-F946 HydrophobicContact CG2-CE2 4.19Å; V865-F946 HydrophobicContact CG2-CG 4.13Å; V865-F946 HydrophobicContact CG2-CZ 4.31Å
866L90.2Very high84.5Confident4 Ų429.7 Ų29.72%0.02115%0.15CC..EExtended strand (participates in β ladder)trans-99.8122.6173.4-80.6160.7000110.1N692 Y814 E817 V818 L855 A856 F858 D894N692-L866 WeakPolarHBondContact OD1-CD2 3.47Å; Y814-L866 HydrophobicContact CD1-CB 4.26Å; Y814-L866 HydrophobicContact CD1-CD1 4.27Å; Y814-L866 HydrophobicContact CE1-CB 4.22Å; E817-L866 CarbonylContact O-C 3.53Å; E817-L866 WeakPolarHBondContact O-CA 3.49Å; V818-L866 HydrophobicContact CG2-CD2 3.49Å; V818-L866 VanDerWaalsContact CG2-CD2 3.49Å; V818-L866 HydrophobicContact CG2-CG 4.38Å; L855-L866 CarbonylContact C-O 3.54Å; L855-L866 VanDerWaalsContact CA-O 3.29Å; L855-L866 WeakPolarHBondContact CA-O 3.3Å; A856-L866 PolarHBondContact N-O 3.47Å; A856-L866 PolarHBondContact O-N 3.28Å; F858-L866 HydrophobicContact CD2-CD1 3.89Å; F858-L866 HydrophobicContact CE2-CD1 3.77Å; L866-D894 HydrophobicContact CD1-CB 3.94Å; L866-D894 VanDerWaalsContact CD1-OD2 3.31Å; L866-D894 WeakPolarHBondContact CD1-OD2 3.15Å
867D92.1Very high84.6Confident9 Ų930.4 Ų30.45%0.04815%0.153CC..EExtended strand (participates in β ladder)trans-105110.6171.7-167.7-5.8000111G816 E817 I819 R827 L855 G869G816-D867 WeakPolarHBondContact CA-O 3.34Å; E817-D867 HydrophobicContact CB-CB 4.48Å; E817-D867 PolarHBondContact N-O 2.98Å; E817-D867 PolarHBondContact O-N 2.9Å; I819-D867 HydrophobicContact CD1-CB 4.09Å; R827-D867 VanDerWaalsContact CD-OD2 3.25Å; R827-D867 WeakPolarHBondContact CD-OD2 3.41Å; R827-D867 IonicContact CZ-OD2 3.21Å; R827-D867 IonicContact NE-OD2 2.75Å; R827-D867 IonicContact NH1-OD2 2.65Å; R827-D867 PolarHBondContact NH1-OD2 2.94Å; L855-D867 HydrophobicContact CD2-CB 3.56Å; D867-G869 WeakPolarHBondContact OD1-CA 3.21Å; D867-G869 PolarHBondContact OD1-N 3.43Å
868S90.8Very high84.8Confident0 Ų029.9 Ų29.90%015%0.152CC..  trans-97.521.5174.8-53.90000112.9Y814 S815 Y854 K871 R876Y814-S868 WeakPolarHBondContact CE1-OG 3.4Å; Y814-S868 PolarHBondContact OH-OG 2.81Å; S815-S868 PolarHBondContact O-OG 3.09Å; Y854-S868 PolarHBondContact O-N 2.76Å; S868-K871 WeakPolarHBondContact CA-O 3.17Å; S868-R876 PolarHBondContact O-NE 2.72Å
869G86.7Confident85.6Confident18 Ų1829 Ų2919%0.18615%0.149CC..SBendtrans-75.5-48.4-177.300000113.6D867D867-G869 WeakPolarHBondContact OD1-CA 3.21Å; D867-G869 PolarHBondContact OD1-N 3.43Å
870T86.8Confident86.4Confident74 Ų7428.4 Ų28.445%0.45414%0.143SC..SBendtrans-98-36.2-176560000113S687 E817S687-T870 PolarHBondContact N-O 3.42Å; E817-T870 PolarHBondContact OE2-OG1 2.77Å
871K89.5Confident87.1Confident66 Ų6627 Ų2729%0.28713%0.134SC..EExtended strand (participates in β ladder)trans-137.8135.7-178.9-51.2176.8-169.6151.20107.9S687 I689 I693 E817 S868S687-K871 CarbonylContact O-C 3.57Å; S687-K871 VanDerWaalsContact O-CA 3.29Å; S687-K871 WeakPolarHBondContact O-CA 3.49Å; I689-K871 HydrophobicContact CD1-CB 4.12Å; I689-K871 HydrophobicContact CG2-CB 4.02Å; I693-K871 HydrophobicContact CD1-CD 3.76Å; E817-K871 HydrophobicContact CG-CB 4.25Å; E817-K871 HydrophobicContact CG-CD 3.98Å; E817-K871 HydrophobicContact CG-CG 4.32Å; E817-K871 WeakPolarHBondContact OE1-CD 3.35Å; E817-K871 WeakPolarHBondContact OE1-CE 3.39Å; E817-K871 IonicContact OE1-NZ 2.61Å; E817-K871 PolarHBondContact OE1-NZ 3.4Å; S868-K871 WeakPolarHBondContact CA-O 3.17Å
872G89.2Confident87.5Confident0 Ų020.3 Ų20.30%011%0.112CC..EExtended strand (participates in β ladder)trans177.3-173.7-178.600000112.9F686 S687 F688 I689 S815F686-G872 WeakPolarHBondContact CE2-O 3.36Å; S687-G872 PolarHBondContact O-N 3.31Å; F688-G872 CarbonylContact C-O 3.47Å; F688-G872 VanDerWaalsContact CA-O 3.29Å; F688-G872 WeakPolarHBondContact CA-O 3.48Å; I689-G872 PolarHBondContact N-O 3.48Å; S815-G872 VanDerWaalsContact O-CA 3.29Å; S815-G872 WeakPolarHBondContact O-CA 3.44Å
873N89.4Confident88.2Confident1 Ų121.4 Ų21.41%0.00512%0.115CC..  trans-113.7-165.1174.278.829.7000111F688 I689 E813 S815 S875 R876F688-N873 HydrophobicContact CE2-CB 3.99Å; F688-N873 HydrophobicContact CZ-CB 4.25Å; I689-N873 WeakPolarHBondContact O-CB 3.46Å; E813-N873 PolarHBondContact O-ND2 3.1Å; E813-N873 PolarHBondContact O-OD1 2.83Å; S815-N873 WeakPolarHBondContact CB-ND2 3.38Å; S815-N873 PolarHBondContact N-ND2 2.82Å; S815-N873 PolarHBondContact OG-ND2 3.31Å; N873-S875 PolarHBondContact O-N 2.97Å; N873-S875 WeakPolarHBondContact OD1-CB 3.16Å; N873-S875 PolarHBondContact OD1-N 3.19Å; N873-S875 PolarHBondContact OD1-OG 2.91Å; N873-R876 WeakPolarHBondContact O-CG 3.44Å
874L90.2Very high88.8Confident16 Ų1621 Ų218%0.08412%0.115CC..G310 helixtrans-66.4-16-179.6-63.3-178.7000114.8L683 F688 F787 V789 L799 I812 R876 F877L683-L874 HydrophobicContact CD2-CD2 4.45Å; F688-L874 HydrophobicContact CE2-CG 4.31Å; F787-L874 HydrophobicContact CB-CD1 4.24Å; V789-L874 HydrophobicContact CG2-CD2 4.07Å; L799-L874 HydrophobicContact CD1-CB 3.91Å; L799-L874 HydrophobicContact CD1-CD1 4.38Å; L799-L874 HydrophobicContact CD2-CB 4.29Å; I812-L874 HydrophobicContact CD1-CB 4.31Å; L874-R876 PolarHBondContact O-N 2.81Å; L874-R876 VanDerWaalsContact O-N 3.14Å; L874-F877 HydrophobicContact CD2-CD2 4.43Å; L874-F877 HydrophobicContact CD2-CE2 4.34Å; L874-F877 WeakPolarHBondContact O-CD2 3.43Å; L874-F877 PolarHBondContact O-N 3.26Å; L874-F877 VanDerWaalsContact O-N 3.12Å
875S91Very high89.3Confident1 Ų119.7 Ų19.71%0.00711%0.108CC..G310 helixtrans-56.9-27.9-179.871.40000113.4Y814 N873 F877 I878Y814-S875 WeakPolarHBondContact CD2-OG 3.4Å; N873-S875 PolarHBondContact O-N 2.97Å; N873-S875 WeakPolarHBondContact OD1-CB 3.16Å; N873-S875 PolarHBondContact OD1-N 3.19Å; N873-S875 PolarHBondContact OD1-OG 2.91Å; S875-F877 PolarHBondContact O-N 3.03Å; S875-I878 VanDerWaalsContact O-CB 3.31Å; S875-I878 WeakPolarHBondContact O-CB 3.44Å; S875-I878 WeakPolarHBondContact O-CG1 3.34Å; S875-I878 PolarHBondContact O-N 2.98Å
876R90.4Very high89.5Confident20 Ų2019.6 Ų19.68%0.07511%0.107CC..G310 helixtrans-61.8-9.7177.574-169.8-61.2-85.4-9.9114.4F686 Y854 S868 N873 L874F686-R876 VanDerWaalsContact CD1-NH1 3.35Å; Y854-R876 HydrophobicContact CD1-CB 4.24Å; S868-R876 PolarHBondContact O-NE 2.72Å; N873-R876 WeakPolarHBondContact O-CG 3.44Å; L874-R876 PolarHBondContact O-N 2.81Å; L874-R876 VanDerWaalsContact O-N 3.14Å
877F90.4Very high89.6Confident15 Ų1523.7 Ų23.77%0.06613%0.128CC..G310 helixtrans-1017.1174.3-56.8-66.3000113.7V682 L683 F686 V789 G798 L799 L874 S875V682-F877 HydrophobicContact CG1-CE1 3.77Å; V682-F877 HydrophobicContact CG1-CZ 3.96Å; L683-F877 HydrophobicContact CD2-CE2 4.01Å; L683-F877 HydrophobicContact CD2-CZ 4.23Å; F686-F877 HydrophobicContact CE1-CE2 4.01Å; F686-F877 AromaticContact CE1-CZ 3.84Å; F686-F877 HydrophobicContact CE1-CZ 3.84Å; F686-F877 HydrophobicContact CZ-CE2 4.07Å; F686-F877 HydrophobicContact CZ-CZ 4.37Å; V789-F877 HydrophobicContact CG1-CB 4.44Å; V789-F877 HydrophobicContact CG1-CD1 4.29Å; V789-F877 HydrophobicContact CG1-CD2 4.13Å; V789-F877 HydrophobicContact CG1-CE2 4.46Å; V789-F877 HydrophobicContact CG1-CG 4.04Å; V789-F877 HydrophobicContact CG2-CD2 3.82Å; V789-F877 HydrophobicContact CG2-CE2 4.25Å; V789-F877 HydrophobicContact CG2-CG 4.4Å; G798-F877 CarbonylContact C-O 3.2Å; G798-F877 VanDerWaalsContact CA-O 3.26Å; G798-F877 WeakPolarHBondContact CA-O 3.35Å; L799-F877 HydrophobicContact CB-CB 4.24Å; L799-F877 PolarHBondContact N-O 3.47Å; L874-F877 HydrophobicContact CD2-CD2 4.43Å; L874-F877 HydrophobicContact CD2-CE2 4.34Å; L874-F877 WeakPolarHBondContact O-CD2 3.43Å; L874-F877 PolarHBondContact O-N 3.26Å; L874-F877 VanDerWaalsContact O-N 3.12Å; S875-F877 PolarHBondContact O-N 3.03Å
878I92.7Very high89.5Confident9 Ų924.4 Ų24.45%0.04614%0.135CC..PPolyproline II helixtrans-77.8124.3175.9-68.5169.7000109.5L799 I812 S875 L886 L896 L908 I910 Y912L799-I878 HydrophobicContact CB-CG1 3.95Å; L799-I878 HydrophobicContact CD2-CD1 4.09Å; L799-I878 HydrophobicContact CD2-CG1 3.81Å; I812-I878 HydrophobicContact CG2-CD1 3.99Å; S875-I878 VanDerWaalsContact O-CB 3.31Å; S875-I878 WeakPolarHBondContact O-CB 3.44Å; S875-I878 WeakPolarHBondContact O-CG1 3.34Å; S875-I878 PolarHBondContact O-N 2.98Å; I878-L886 HydrophobicContact CD1-CD1 3.84Å; I878-L886 HydrophobicContact CG2-CD1 4.15Å; I878-L896 HydrophobicContact CD1-CD1 3.42Å; I878-L896 VanDerWaalsContact CD1-CD1 3.42Å; I878-L908 HydrophobicContact CG1-CB 4.2Å; I878-I910 HydrophobicContact CG2-CB 4.26Å; I878-I910 HydrophobicContact CG2-CG2 3.88Å; I878-Y912 PolarHBondContact O-OH 3.24Å; I878-Y912 VanDerWaalsContact O-OH 3.08Å
879N90.4Very high89Confident16 Ų1626.5 Ų26.59%0.08615%0.145CC..EExtended strand (participates in β ladder)trans-87162.9-172.5-88.2-51.1000113.9Y797 G798 E907 L908 T909 I910Y797-N879 PolarHBondContact O-ND2 2.94Å; G798-N879 WeakPolarHBondContact CA-ND2 3.34Å; N879-E907 PolarHBondContact ND2-OE1 3.19Å; N879-L908 PolarHBondContact N-O 2.89Å; N879-T909 HydrophobicContact CB-CG2 4.31Å; N879-T909 CarbonylContact O-C 3.51Å; N879-T909 WeakPolarHBondContact O-CA 3.49Å; N879-T909 WeakPolarHBondContact O-CB 3.47Å; N879-I910 PolarHBondContact O-N 2.79Å
880H88.7Confident88.5Confident14 Ų1427.1 Ų27.17%0.06515%0.146CC..EExtended strand (participates in β ladder)trans-72131.5169.8177.343.4000112.6C882 I910 N911 Y912 C929 C931 L940H880-C882 PolarHBondContact NE2-SG 2.78Å; H880-I910 VanDerWaalsContact CA-O 3.27Å; H880-I910 WeakPolarHBondContact CA-O 3.35Å; H880-I910 PolarHBondContact ND1-O 2.72Å; H880-N911 PolarHBondContact CE1-OD1 3.02Å; H880-Y912 HydrophobicContact CB-CD1 3.86Å; H880-Y912 HydrophobicContact CB-CD2 3.8Å; H880-Y912 HydrophobicContact CB-CE1 3.88Å; H880-Y912 HydrophobicContact CB-CE2 3.83Å; H880-Y912 HydrophobicContact CB-CG 3.81Å; H880-Y912 PolarHBondContact N-OH 2.64Å; H880-Y912 PolarHBondContact ND1-N 2.76Å; H880-C929 PolarHBondContact CD2-SG 3.31Å; H880-C929 PolarHBondContact NE2-SG 3.12Å; H880-C929 VanDerWaalsContact NE2-SG 3.44Å; H880-C931 WeakPolarHBondContact O-CB 3.22Å; H880-L940 HydrophobicContact CB-CD1 4.42Å; H880-L940 VanDerWaalsContact CD2-CD2 3.49Å; H880-L940 WeakPolarHBondContact CD2-CD2 3.35Å
881A85.6Confident87.9Confident7 Ų724.1 Ų24.16%0.05813%0.127CC..  trans-131.5150.6156.400000112.8T909 I910 N911 C931A881-T909 HydrophobicContact CB-CG2 4.12Å; A881-I910 PolarHBondContact N-O 3.34Å; A881-N911 WeakPolarHBondContact O-CA 3.4Å; A881-C931 HydrophobicContact CB-CB 3.86Å
882C79.2Confident86.7Confident22 Ų2222.4 Ų22.415%0.14912%0.122CC..SBendtrans-80.9-25.8172.1-54.20000112.3H880 P884 A933H880-C882 PolarHBondContact NE2-SG 2.78Å; C882-P884 VanDerWaalsContact O-CD 3.29Å; C882-P884 WeakPolarHBondContact O-CD 3.45Å; C882-A933 HydrophobicContact CB-CB 4.43Å
883E86.3Confident85.5Confident88 Ų8824.2 Ų24.241%0.41113%0.133SC..SBendtrans-111.975.8164.7-75.6154.4-15200107.7A933 D934 S935E883-A933 HydrophobicContact CB-CB 3.85Å; E883-A933 HydrophobicContact CG-CB 4.03Å; E883-D934 PolarHBondContact OE1-N 2.74Å; E883-D934 PolarHBondContact OE2-N 2.76Å; E883-S935 WeakPolarHBondContact CG-OG 3.19Å; E883-S935 WeakPolarHBondContact OE1-CA 3.48Å; E883-S935 WeakPolarHBondContact OE1-CB 3.19Å; E883-S935 PolarHBondContact OE1-N 2.87Å; E883-S935 PolarHBondContact OE1-OG 3.41Å
884P92Very high84.6Confident31 Ų3125.6 Ų25.620%0.20114%0.14CC..  trans-70.7162.4-177.532.2-37.6000112.2C882 C899 T909 N911C882-P884 VanDerWaalsContact O-CD 3.29Å; C882-P884 WeakPolarHBondContact O-CD 3.45Å; P884-C899 PolarHBondContact O-SG 3.36Å; P884-T909 VanDerWaalsContact CB-O 3.29Å; P884-T909 WeakPolarHBondContact CB-O 3.47Å; P884-N911 HydrophobicContact CG-CB 4.27Å
885N94Very high84.2Confident0 Ų024.9 Ų24.90%014%0.136CC..SBendtrans-103.9-10167.258.514.7000113.1A898 C899 R900 I902 E906 E907 T909N885-A898 WeakPolarHBondContact O-CA 3.27Å; N885-C899 VanDerWaalsContact CA-SG 3.58Å; N885-C899 PolarHBondContact O-N 2.77Å; N885-C899 PolarHBondContact O-SG 2.83Å; N885-C899 VanDerWaalsContact O-SG 3.35Å; N885-R900 HydrophobicContact CB-CG 4.39Å; N885-I902 HydrophobicContact CB-CD1 4.11Å; N885-I902 HydrophobicContact CB-CG1 4.16Å; N885-E906 PolarHBondContact ND2-OE1 3.49Å; N885-E907 PolarHBondContact ND2-O 2.84Å; N885-T909 PolarHBondContact N-O 3.41Å; N885-T909 PolarHBondContact N-OG1 2.86Å; N885-T909 PolarHBondContact OD1-N 2.88Å; N885-T909 PolarHBondContact OD1-O 3.09Å; N885-T909 PolarHBondContact OD1-OG1 2.84Å
886L94.9Very high84.2Confident1 Ų125 Ų251%0.00514%0.137CC..EExtended strand (participates in β ladder)trans-112.5147.7170.8-61.3176.9000112.7V811 I878 L896 F897 I902 L908 T909 I910V811-L886 HydrophobicContact CB-CD2 3.94Å; V811-L886 HydrophobicContact CG1-CD2 4.25Å; V811-L886 HydrophobicContact CG2-CD2 3.7Å; I878-L886 HydrophobicContact CD1-CD1 3.84Å; I878-L886 HydrophobicContact CG2-CD1 4.15Å; L886-L896 HydrophobicContact CD1-CB 4.27Å; L886-L896 HydrophobicContact CD1-CD1 4.29Å; L886-F897 CarbonylContact C-O 3.56Å; L886-F897 VanDerWaalsContact CA-O 3.3Å; L886-F897 WeakPolarHBondContact CA-O 3.29Å; L886-I902 HydrophobicContact CD2-CD1 3.92Å; L886-L908 HydrophobicContact CD1-CB 3.94Å; L886-L908 HydrophobicContact CD1-CD2 4.35Å; L886-L908 HydrophobicContact CD2-CD2 4.41Å; L886-L908 HydrophobicContact CG-CD2 4.43Å; L886-T909 WeakPolarHBondContact CB-O 3.33Å; L886-T909 PolarHBondContact N-O 2.65Å; L886-I910 HydrophobicContact CB-CB 4.45Å
887I91.9Very high84.2Confident89 Ų8924.3 Ų24.346%0.45614%0.135SC..EExtended strand (participates in β ladder)trans-122.3144.8163.7-170.8167.8000108.9F897 C899I887-F897 HydrophobicContact CG2-CB 4.26Å; I887-F897 PolarHBondContact N-O 3.31Å; I887-F897 PolarHBondContact O-N 2.74Å; I887-C899 HydrophobicContact CB-CB 4.13Å; I887-C899 HydrophobicContact CG2-CB 4.02Å
888A88.4Confident84.4Confident24 Ų2423.7 Ų23.720%0.19813%0.132CC..EExtended strand (participates in β ladder)trans-89.2135.6171.900000110.7F858 G895 L896 I910F858-A888 HydrophobicContact CB-CB 4.44Å; F858-A888 HydrophobicContact CD1-CB 3.21Å; F858-A888 HydrophobicContact CE1-CB 3.55Å; F858-A888 HydrophobicContact CG-CB 3.99Å; A888-G895 WeakPolarHBondContact CA-O 3.12Å; A888-L896 HydrophobicContact CB-CD2 3.67Å; A888-I910 HydrophobicContact CB-CD1 3.91Å
889E82Confident84.4Confident45 Ų4525.3 Ų25.321%0.2114%0.144CC..EExtended strand (participates in β ladder)trans-127.4130.4167.2-56.1-162.1146.100111R744 W891 G895 F897R744-E889 VanDerWaalsContact CZ-CD 3.49Å; R744-E889 IonicContact CZ-OE1 3.62Å; R744-E889 IonicContact CZ-OE2 2.83Å; R744-E889 VanDerWaalsContact NE-CD 3.32Å; R744-E889 IonicContact NE-OE1 3.63Å; R744-E889 IonicContact NE-OE2 3.14Å; R744-E889 PolarHBondContact NE-OE2 3.15Å; R744-E889 IonicContact NH2-OE1 3.04Å; R744-E889 PolarHBondContact NH2-OE1 3.29Å; R744-E889 IonicContact NH2-OE2 3.99Å; E889-W891 PolarHBondContact O-N 3.08Å; E889-W891 PolarHBondContact OE2-NE1 2.65Å; E889-G895 PolarHBondContact N-O 3.48Å; E889-G895 PolarHBondContact O-N 2.9Å; E889-F897 HydrophobicContact CB-CD2 3.85Å; E889-F897 HydrophobicContact CB-CE2 3.74Å; E889-F897 HydrophobicContact CG-CD2 3.85Å; E889-F897 HydrophobicContact CG-CE2 4.19Å
890C75.7Confident84.5Confident30 Ų3029.1 Ų29.120%0.20316%0.157CC..EExtended strand (participates in β ladder)trans-74.4117.5166.2-172.60000110.4R744 D894R744-C890 VanDerWaalsContact CD-O 3.23Å; R744-C890 WeakPolarHBondContact CD-O 3.42Å; C890-D894 WeakPolarHBondContact CA-OD1 3.47Å; C890-D894 WeakPolarHBondContact CB-OD1 3.49Å; C890-D894 PolarHBondContact SG-OD1 3.33Å
891W73.1Confident84.7Confident12 Ų1231.8 Ų31.85%0.04518%0.176CC..SBendtrans-112.4-152.1169.2-76.261.4000108.9Y707 F741 R744 F764 E889 V893 F897Y707-W891 PolarHBondContact OH-O 2.96Å; F741-W891 HydrophobicContact CD1-CH2 4.25Å; F741-W891 AromaticContact CD2-CH2 3.94Å; F741-W891 HydrophobicContact CD2-CH2 3.94Å; F741-W891 HydrophobicContact CD2-CZ3 4.41Å; F741-W891 HydrophobicContact CE1-CH2 4.23Å; F741-W891 AromaticContact CE2-CH2 3.96Å; F741-W891 HydrophobicContact CE2-CH2 3.96Å; F741-W891 HydrophobicContact CG-CH2 4.08Å; F741-W891 HydrophobicContact CZ-CH2 4.09Å; R744-W891 HydrophobicContact CB-CB 4.35Å; R744-W891 HydrophobicContact CB-CD2 3.7Å; R744-W891 HydrophobicContact CB-CE3 4.12Å; R744-W891 HydrophobicContact CB-CG 3.8Å; R744-W891 HydrophobicContact CG-CD2 4.06Å; R744-W891 HydrophobicContact CG-CG 4.28Å; R744-W891 HydrophobicContact CG-CZ2 4.1Å; R744-W891 CarbonylContact O-C 3.59Å; R744-W891 WeakPolarHBondContact O-CA 3.15Å; R744-W891 VanDerWaalsContact O-CB 3.27Å; R744-W891 WeakPolarHBondContact O-CB 3.15Å; F764-W891 HydrophobicContact CE2-CB 3.69Å; F764-W891 AromaticContact CE2-CD2 3.95Å; F764-W891 HydrophobicContact CE2-CD2 3.95Å; F764-W891 HydrophobicContact CE2-CE3 4.09Å; F764-W891 AromaticContact CE2-CG 3.79Å; F764-W891 HydrophobicContact CE2-CG 3.79Å; F764-W891 HydrophobicContact CZ-CB 3.88Å; F764-W891 HydrophobicContact CZ-CD2 4.44Å; F764-W891 AromaticContact CZ-CG 3.94Å; F764-W891 HydrophobicContact CZ-CG 3.94Å; E889-W891 PolarHBondContact O-N 3.08Å; E889-W891 PolarHBondContact OE2-NE1 2.65Å; W891-V893 CarbonylContact C-O 3.54Å; W891-V893 WeakPolarHBondContact CA-O 3.46Å; W891-V893 WeakPolarHBondContact CB-O 3.35Å; W891-V893 PolarHBondContact N-O 3.16Å; W891-V893 PolarHBondContact O-N 2.82Å; W891-F897 AromaticContact CD1-CE2 3.75Å; W891-F897 AromaticContact CD1-CZ 3.73Å; W891-F897 HydrophobicContact CD2-CZ 4.45Å; W891-F897 AromaticContact CE2-CZ 3.91Å; W891-F897 HydrophobicContact CG-CZ 4.39Å; W891-F897 AromaticContact NE1-CE2 3.66Å; W891-F897 AromaticContact NE1-CZ 3.42Å
892T64.8Low85Confident30 Ų3031.6 Ų31.618%0.18417%0.174CC..SBendtrans-59.1-16162.529.30000114.3Y707 R744 V745 E746Y707-T892 HydrophobicContact CD1-CG2 4.3Å; Y707-T892 HydrophobicContact CE1-CG2 3.8Å; Y707-T892 HydrophobicContact CE2-CG2 4.32Å; Y707-T892 WeakPolarHBondContact OH-CA 3.48Å; R744-T892 PolarHBondContact O-N 2.67Å; V745-T892 HydrophobicContact CB-CG2 4.27Å; V745-T892 HydrophobicContact CG1-CG2 3.89Å; V745-T892 HydrophobicContact CG2-CG2 4.21Å; E746-T892 WeakPolarHBondContact CB-OG1 3.44Å; E746-T892 PolarHBondContact N-OG1 2.89Å; E746-T892 VanDerWaalsContact N-OG1 3.09Å
893V63.8Low85.5Confident38 Ų3837.5 Ų37.523%0.2320%0.199CC..SBendtrans-143.2163.7165.6-70.30000107.7F764 W891F764-V893 HydrophobicContact CB-CG2 3.89Å; F764-V893 HydrophobicContact CD1-CG2 3.28Å; F764-V893 HydrophobicContact CD2-CG2 3.86Å; F764-V893 HydrophobicContact CE1-CG2 3.6Å; F764-V893 HydrophobicContact CE2-CG2 4.15Å; F764-V893 HydrophobicContact CG-CG2 3.4Å; F764-V893 VanDerWaalsContact CG-CG2 3.4Å; F764-V893 HydrophobicContact CZ-CG2 4.01Å; W891-V893 CarbonylContact C-O 3.54Å; W891-V893 WeakPolarHBondContact CA-O 3.46Å; W891-V893 WeakPolarHBondContact CB-O 3.35Å; W891-V893 PolarHBondContact N-O 3.16Å; W891-V893 PolarHBondContact O-N 2.82Å
894D70.4Confident85.4Confident29 Ų2935.1 Ų35.116%0.15520%0.195CC..EExtended strand (participates in β ladder)trans-88.6111.5-176-72.3-43.3000112.5E813 Y814 F858 L866 C890E813-D894 WeakPolarHBondContact CG-O 3.42Å; Y814-D894 PolarHBondContact N-O 3.31Å; Y814-D894 VanDerWaalsContact N-O 3.14Å; F858-D894 HydrophobicContact CB-CB 4.45Å; F858-D894 HydrophobicContact CD2-CB 3.49Å; F858-D894 VanDerWaalsContact CD2-CB 3.49Å; F858-D894 HydrophobicContact CE2-CB 4.09Å; F858-D894 HydrophobicContact CG-CB 4.3Å; L866-D894 HydrophobicContact CD1-CB 3.94Å; L866-D894 VanDerWaalsContact CD1-OD2 3.31Å; L866-D894 WeakPolarHBondContact CD1-OD2 3.15Å; C890-D894 WeakPolarHBondContact CA-OD1 3.47Å; C890-D894 WeakPolarHBondContact CB-OD1 3.49Å; C890-D894 PolarHBondContact SG-OD1 3.33Å
895G82.6Confident84.9Confident1 Ų137.9 Ų37.91%0.0121%0.207CC..EExtended strand (participates in β ladder)trans-109147.5-173.400000114.3A888 E889 F897A888-G895 WeakPolarHBondContact CA-O 3.12Å; E889-G895 PolarHBondContact N-O 3.48Å; E889-G895 PolarHBondContact O-N 2.9Å; G895-F897 WeakPolarHBondContact O-CD2 3.34Å
896L90.5Very high84.6Confident3 Ų340 Ų402%0.01622%0.217CC..EExtended strand (participates in β ladder)trans-102.9121170.1-54.5-172.9000110.1V811 I812 Y814 F858 I878 L886 A888 I910V811-L896 PolarHBondContact N-O 3.39Å; I812-L896 HydrophobicContact CG2-CB 4.16Å; I812-L896 HydrophobicContact CG2-CD1 3.98Å; I812-L896 HydrophobicContact CG2-CG 4.37Å; I812-L896 WeakPolarHBondContact O-CB 3.38Å; I812-L896 PolarHBondContact O-N 2.85Å; Y814-L896 HydrophobicContact CD2-CD1 4.36Å; F858-L896 HydrophobicContact CE1-CD2 4.42Å; F858-L896 HydrophobicContact CZ-CD2 4.46Å; I878-L896 HydrophobicContact CD1-CD1 3.42Å; I878-L896 VanDerWaalsContact CD1-CD1 3.42Å; L886-L896 HydrophobicContact CD1-CB 4.27Å; L886-L896 HydrophobicContact CD1-CD1 4.29Å; A888-L896 HydrophobicContact CB-CD2 3.67Å; L896-I910 HydrophobicContact CD2-CD1 3.89Å
897F91.8Very high84.3Confident7 Ų740.9 Ų40.93%0.03122%0.221CC..EExtended strand (participates in β ladder)trans-116.2145.1-172.5-63.8-94.6000111.3F764 D809 L810 L886 I887 E889 W891 G895 C899F764-F897 HydrophobicContact CE1-CZ 4.47Å; F764-F897 HydrophobicContact CE2-CZ 4.36Å; F764-F897 HydrophobicContact CZ-CE2 4.23Å; F764-F897 AromaticContact CZ-CZ 3.71Å; F764-F897 HydrophobicContact CZ-CZ 3.71Å; D809-F897 CarbonylContact O-C 3.51Å; D809-F897 WeakPolarHBondContact O-CA 3.12Å; L810-F897 HydrophobicContact CB-CD1 4Å; L810-F897 HydrophobicContact CB-CE1 3.72Å; L810-F897 HydrophobicContact CB-CZ 4.48Å; L810-F897 HydrophobicContact CD1-CD1 4.29Å; L810-F897 HydrophobicContact CD1-CE1 3.87Å; L810-F897 HydrophobicContact CD1-CE2 4.18Å; L810-F897 HydrophobicContact CD1-CZ 3.83Å; L810-F897 HydrophobicContact CG-CE1 4.33Å; L886-F897 CarbonylContact C-O 3.56Å; L886-F897 VanDerWaalsContact CA-O 3.3Å; L886-F897 WeakPolarHBondContact CA-O 3.29Å; I887-F897 HydrophobicContact CG2-CB 4.26Å; I887-F897 PolarHBondContact N-O 3.31Å; I887-F897 PolarHBondContact O-N 2.74Å; E889-F897 HydrophobicContact CB-CD2 3.85Å; E889-F897 HydrophobicContact CB-CE2 3.74Å; E889-F897 HydrophobicContact CG-CD2 3.85Å; E889-F897 HydrophobicContact CG-CE2 4.19Å; W891-F897 AromaticContact CD1-CE2 3.75Å; W891-F897 AromaticContact CD1-CZ 3.73Å; W891-F897 HydrophobicContact CD2-CZ 4.45Å; W891-F897 AromaticContact CE2-CZ 3.91Å; W891-F897 HydrophobicContact CG-CZ 4.39Å; W891-F897 AromaticContact NE1-CE2 3.66Å; W891-F897 AromaticContact NE1-CZ 3.42Å; G895-F897 WeakPolarHBondContact O-CD2 3.34Å; F897-C899 PolarHBondContact O-N 3.34Å
898A93.3Very high84.4Confident2 Ų236.6 Ų36.62%0.01720%0.2CC..EExtended strand (participates in β ladder)trans-68.2113.6177.200000111F805 Q806 G808 D809 V811 N885 R900 I902F805-A898 HydrophobicContact CB-CB 4.28Å; Q806-A898 WeakPolarHBondContact O-CB 3.31Å; G808-A898 PolarHBondContact N-O 3.3Å; D809-A898 PolarHBondContact O-N 3.23Å; V811-A898 HydrophobicContact CG2-CB 4.03Å; N885-A898 WeakPolarHBondContact O-CA 3.27Å; A898-R900 VanDerWaalsContact C-N 3.32Å; A898-I902 HydrophobicContact CB-CD1 3.73Å; A898-I902 HydrophobicContact CB-CG1 4.03Å
899C92.5Very high84.7Confident43 Ų4336.2 Ų36.229%0.29120%0.195SC..SBendtrans-81.5-13.8-179.172.10000113.2Q807 P884 N885 I887 F897Q807-C899 PolarHBondContact NE2-O 3.16Å; P884-C899 PolarHBondContact O-SG 3.36Å; N885-C899 VanDerWaalsContact CA-SG 3.58Å; N885-C899 PolarHBondContact O-N 2.77Å; N885-C899 PolarHBondContact O-SG 2.83Å; N885-C899 VanDerWaalsContact O-SG 3.35Å; I887-C899 HydrophobicContact CB-CB 4.13Å; I887-C899 HydrophobicContact CG2-CB 4.02Å; F897-C899 PolarHBondContact O-N 3.34Å
900R93.3Very high85.2Confident96 Ų9634.7 Ų34.736%0.36219%0.188SC..SBendtrans-145.9172.8168.960.6154.3170.386.3-6.3108.9N885 A898 E906N885-R900 HydrophobicContact CB-CG 4.39Å; A898-R900 VanDerWaalsContact C-N 3.32Å; R900-E906 IonicContact CZ-OE1 2.7Å; R900-E906 IonicContact CZ-OE2 3.6Å; R900-E906 VanDerWaalsContact NH1-CD 3.34Å; R900-E906 IonicContact NH1-OE1 2.82Å; R900-E906 PolarHBondContact NH1-OE1 2.86Å; R900-E906 IonicContact NH1-OE2 3.37Å; R900-E906 PolarHBondContact NH1-OE2 3.5Å; R900-E906 IonicContact NH2-OE1 3.81Å; R900-E906 PolarHBondContact NH2-OE1 3.1Å
901P92.8Very high85.9Confident70 Ų7034.3 Ų34.346%0.45518%0.184SC..  trans-56.2143.8167.2-23.535.5000111.7F805F805-P901 WeakPolarHBondContact O-CA 3.25Å
902I92.1Very high86.7Confident3 Ų334.8 Ų34.82%0.01519%0.186CC..BIsolated β-bridgetrans-125.5130.9-178.7-48.2-174.9000108.3T801 S804 F805 V811 N885 L886 A898 E906 L908T801-I902 HydrophobicContact CG2-CG2 4Å; S804-I902 CarbonylContact C-O 3.38Å; S804-I902 WeakPolarHBondContact CA-O 3.24Å; S804-I902 WeakPolarHBondContact CB-O 3.49Å; F805-I902 HydrophobicContact CB-CB 4.28Å; F805-I902 HydrophobicContact CB-CG1 4.48Å; F805-I902 PolarHBondContact N-O 2.92Å; F805-I902 PolarHBondContact O-N 3.48Å; V811-I902 HydrophobicContact CG2-CD1 4.39Å; N885-I902 HydrophobicContact CB-CD1 4.11Å; N885-I902 HydrophobicContact CB-CG1 4.16Å; L886-I902 HydrophobicContact CD2-CD1 3.92Å; A898-I902 HydrophobicContact CB-CD1 3.73Å; A898-I902 HydrophobicContact CB-CG1 4.03Å; I902-E906 WeakPolarHBondContact CA-OE2 2.95Å; I902-E906 HydrophobicContact CG2-CB 3.84Å; I902-E906 HydrophobicContact CG2-CG 4.42Å; I902-L908 HydrophobicContact CD1-CD2 3.96Å; I902-L908 HydrophobicContact CG2-CD2 4.12Å
903E88.8Confident87.6Confident145 Ų14536.3 Ų36.368%0.67819%0.192SC*.  trans-86.7154.1179.6-64.9-168.9165.400113T801 N905 E906T801-E903 WeakPolarHBondContact CG2-O 3.33Å; E903-N905 PolarHBondContact O-N 3.35Å; E903-E906 PolarHBondContact N-OE2 3.41Å; E903-E906 WeakPolarHBondContact O-CB 3.35Å; E903-E906 PolarHBondContact O-N 3.43Å
904A84.4Confident88.6Confident39 Ų3939.5 Ų39.532%0.32221%0.208SC..THydrogen-bonded Turntrans-60.2133.1171.800000111.2L802 S804 E906L802-A904 WeakPolarHBondContact O-CB 3.36Å; S804-A904 PolarHBondContact OG-N 2.81Å; S804-A904 VanDerWaalsContact OG-N 3.15Å; A904-E906 VanDerWaalsContact C-N 3.32Å
905N82Confident89.3Confident88 Ų8838.5 Ų38.547%0.47120%0.203SC..THydrogen-bonded Turntrans72.49-169.4-48.3-89.5000115.4K800 T801 E903K800-N905 WeakPolarHBondContact CE-O 3.46Å; K800-N905 PolarHBondContact NZ-O 3.05Å; T801-N905 WeakPolarHBondContact O-CA 3.39Å; T801-N905 PolarHBondContact O-N 3.29Å; E903-N905 PolarHBondContact O-N 3.35Å
906E86.8Confident89.4Confident45 Ų4541.3 Ų41.321%0.2122%0.217CC..PPolyproline II helixtrans-71.3149.1171.2-151.5-170.4134.300111.7K800 T801 N885 R900 I902 E903 A904K800-E906 WeakPolarHBondContact CA-O 3.39Å; T801-E906 PolarHBondContact N-O 2.75Å; N885-E906 PolarHBondContact ND2-OE1 3.49Å; R900-E906 IonicContact CZ-OE1 2.7Å; R900-E906 IonicContact CZ-OE2 3.6Å; R900-E906 VanDerWaalsContact NH1-CD 3.34Å; R900-E906 IonicContact NH1-OE1 2.82Å; R900-E906 PolarHBondContact NH1-OE1 2.86Å; R900-E906 IonicContact NH1-OE2 3.37Å; R900-E906 PolarHBondContact NH1-OE2 3.5Å; R900-E906 IonicContact NH2-OE1 3.81Å; R900-E906 PolarHBondContact NH2-OE1 3.1Å; I902-E906 WeakPolarHBondContact CA-OE2 2.95Å; I902-E906 HydrophobicContact CG2-CB 3.84Å; I902-E906 HydrophobicContact CG2-CG 4.42Å; E903-E906 PolarHBondContact N-OE2 3.41Å; E903-E906 WeakPolarHBondContact O-CB 3.35Å; E903-E906 PolarHBondContact O-N 3.43Å; A904-E906 VanDerWaalsContact C-N 3.32Å
907E89.6Confident89.3Confident19 Ų1942 Ų429%0.08922%0.219CC..BIsolated β-bridgetrans-79.8125.5174.4-170.4-17716900110.1R795 K800 N879 N885 T909R795-E907 IonicContact CZ-OE1 3.48Å; R795-E907 IonicContact CZ-OE2 3.5Å; R795-E907 IonicContact NH1-OE1 2.96Å; R795-E907 PolarHBondContact NH1-OE1 3.44Å; R795-E907 IonicContact NH1-OE2 2.97Å; R795-E907 PolarHBondContact NH1-OE2 2.86Å; R795-E907 IonicContact NH2-OE1 3.65Å; R795-E907 IonicContact NH2-OE2 3.73Å; R795-E907 PolarHBondContact NH2-OE2 3.15Å; K800-E907 HydrophobicContact CG-CB 4.44Å; N879-E907 PolarHBondContact ND2-OE1 3.19Å; N885-E907 PolarHBondContact ND2-O 2.84Å; E907-T909 HydrophobicContact CG-CG2 4.3Å
908L93.6Very high89Confident0 Ų041.9 Ų41.90%022%0.219CC..PPolyproline II helixtrans-77.5127.7178.9-64.1177.4000110.1F787 L799 T801 V811 I878 N879 L886 I902F787-L908 HydrophobicContact CD1-CD1 3.89Å; F787-L908 HydrophobicContact CE1-CD1 3.78Å; L799-L908 HydrophobicContact CD2-CD1 3.99Å; L799-L908 HydrophobicContact CG-CD1 4.2Å; L799-L908 PolarHBondContact O-N 3.03Å; T801-L908 HydrophobicContact CG2-CD2 4.37Å; V811-L908 HydrophobicContact CG1-CD1 3.96Å; V811-L908 HydrophobicContact CG1-CD2 4.3Å; I878-L908 HydrophobicContact CG1-CB 4.2Å; N879-L908 PolarHBondContact N-O 2.89Å; L886-L908 HydrophobicContact CD1-CB 3.94Å; L886-L908 HydrophobicContact CD1-CD2 4.35Å; L886-L908 HydrophobicContact CD2-CD2 4.41Å; L886-L908 HydrophobicContact CG-CD2 4.43Å; I902-L908 HydrophobicContact CD1-CD2 3.96Å; I902-L908 HydrophobicContact CG2-CD2 4.12Å
909T94Very high88.3Confident15 Ų1542.2 Ų42.29%0.09222%0.221CC..EExtended strand (participates in β ladder)trans-144.6146.8-171.957.20000112.9N879 A881 P884 N885 L886 E907N879-T909 HydrophobicContact CB-CG2 4.31Å; N879-T909 CarbonylContact O-C 3.51Å; N879-T909 WeakPolarHBondContact O-CA 3.49Å; N879-T909 WeakPolarHBondContact O-CB 3.47Å; A881-T909 HydrophobicContact CB-CG2 4.12Å; P884-T909 VanDerWaalsContact CB-O 3.29Å; P884-T909 WeakPolarHBondContact CB-O 3.47Å; N885-T909 PolarHBondContact N-O 3.41Å; N885-T909 PolarHBondContact N-OG1 2.86Å; N885-T909 PolarHBondContact OD1-N 2.88Å; N885-T909 PolarHBondContact OD1-O 3.09Å; N885-T909 PolarHBondContact OD1-OG1 2.84Å; L886-T909 WeakPolarHBondContact CB-O 3.33Å; L886-T909 PolarHBondContact N-O 2.65Å; E907-T909 HydrophobicContact CG-CG2 4.3Å
910I93Very high87.4Confident13 Ų1340.3 Ų40.37%0.06721%0.208CC..EExtended strand (participates in β ladder)trans-135.2155.6-177.8-167.5165.7000111.4I878 N879 H880 A881 L886 A888 L896 Y912 A915I878-I910 HydrophobicContact CG2-CB 4.26Å; I878-I910 HydrophobicContact CG2-CG2 3.88Å; N879-I910 PolarHBondContact O-N 2.79Å; H880-I910 VanDerWaalsContact CA-O 3.27Å; H880-I910 WeakPolarHBondContact CA-O 3.35Å; H880-I910 PolarHBondContact ND1-O 2.72Å; A881-I910 PolarHBondContact N-O 3.34Å; L886-I910 HydrophobicContact CB-CB 4.45Å; A888-I910 HydrophobicContact CB-CD1 3.91Å; L896-I910 HydrophobicContact CD2-CD1 3.89Å; I910-Y912 HydrophobicContact CG2-CD1 3.86Å; I910-Y912 HydrophobicContact CG2-CE1 3.9Å; I910-Y912 PolarHBondContact O-N 2.84Å; I910-A915 HydrophobicContact CD1-CB 3.89Å; I910-A915 HydrophobicContact CG1-CB 4.18Å
911N90.2Very high86Confident23 Ų2337.6 Ų37.612%0.12321%0.21CC..  trans-81.5109.8169.4-172.41.7000110.4H880 A881 P884 I913 D914 A915H880-N911 PolarHBondContact CE1-OD1 3.02Å; A881-N911 WeakPolarHBondContact O-CA 3.4Å; P884-N911 HydrophobicContact CG-CB 4.27Å; N911-I913 PolarHBondContact O-N 3.02Å; N911-I913 PolarHBondContact OD1-N 3.06Å; N911-I913 VanDerWaalsContact OD1-N 3.1Å; N911-D914 HydrophobicContact CB-CB 4.22Å; N911-D914 PolarHBondContact ND2-OD2 3.29Å; N911-D914 PolarHBondContact O-N 2.88Å; N911-A915 VanDerWaalsContact O-CB 3.28Å; N911-A915 WeakPolarHBondContact O-CB 3.44Å; N911-A915 PolarHBondContact O-N 3.19Å
912Y89.9Confident84.9Confident21 Ų2136.5 Ų36.58%0.08220%0.201CC..THydrogen-bonded Turntrans-61-28.2179.2-734.7000112.9I878 H880 I910 Q916 F917 L922 L940I878-Y912 PolarHBondContact O-OH 3.24Å; I878-Y912 VanDerWaalsContact O-OH 3.08Å; H880-Y912 HydrophobicContact CB-CD1 3.86Å; H880-Y912 HydrophobicContact CB-CD2 3.8Å; H880-Y912 HydrophobicContact CB-CE1 3.88Å; H880-Y912 HydrophobicContact CB-CE2 3.83Å; H880-Y912 HydrophobicContact CB-CG 3.81Å; H880-Y912 PolarHBondContact N-OH 2.64Å; H880-Y912 PolarHBondContact ND1-N 2.76Å; I910-Y912 HydrophobicContact CG2-CD1 3.86Å; I910-Y912 HydrophobicContact CG2-CE1 3.9Å; I910-Y912 PolarHBondContact O-N 2.84Å; Y912-Q916 PolarHBondContact O-N 2.94Å; Y912-Q916 VanDerWaalsContact O-N 3.15Å; Y912-F917 HydrophobicContact CD1-CB 4.22Å; Y912-F917 HydrophobicContact CD1-CD1 4.11Å; Y912-F917 HydrophobicContact CD1-CG 4.21Å; Y912-F917 AromaticContact CD2-CD1 3.46Å; Y912-F917 HydrophobicContact CD2-CD1 3.46Å; Y912-F917 VanDerWaalsContact CD2-CD1 3.46Å; Y912-F917 AromaticContact CD2-CE1 3.94Å; Y912-F917 HydrophobicContact CD2-CE1 3.94Å; Y912-F917 HydrophobicContact CD2-CG 4.32Å; Y912-F917 HydrophobicContact CE1-CD1 4.28Å; Y912-F917 AromaticContact CE2-CD1 3.65Å; Y912-F917 HydrophobicContact CE2-CD1 3.65Å; Y912-F917 AromaticContact CE2-CE1 3.64Å; Y912-F917 HydrophobicContact CE2-CE1 3.64Å; Y912-F917 HydrophobicContact CG-CB 4.03Å; Y912-F917 AromaticContact CG-CD1 3.71Å; Y912-F917 HydrophobicContact CG-CD1 3.71Å; Y912-F917 HydrophobicContact CG-CG 4.12Å; Y912-F917 AromaticContact CZ-CE1 3.98Å; Y912-F917 PolarHBondContact O-N 2.79Å; Y912-L922 HydrophobicContact CD2-CD1 3.9Å; Y912-L922 HydrophobicContact CE2-CD1 3.54Å; Y912-L940 HydrophobicContact CD2-CD1 4.37Å
913I84.9Confident83.5Confident62 Ų6236.8 Ų36.832%0.31820%0.202SC..THydrogen-bonded Turntrans-70.2-47.9178.6-61.5172.7000110.2N911 Q916 I937 L940 L942N911-I913 PolarHBondContact O-N 3.02Å; N911-I913 PolarHBondContact OD1-N 3.06Å; N911-I913 VanDerWaalsContact OD1-N 3.1Å; I913-Q916 PolarHBondContact O-N 2.84Å; I913-I937 HydrophobicContact CD1-CD1 3.39Å; I913-L940 WeakPolarHBondContact CD1-O 3.44Å; I913-L940 HydrophobicContact CG1-CD2 4.26Å; I913-L942 HydrophobicContact CG1-CD2 4.19Å
914D84.2Confident81.8Confident106 Ų10631.2 Ų31.257%0.56718%0.181SC*.THydrogen-bonded Turntrans-72.4-35-178.4-58.9-29.1000111.6N911 Q916N911-D914 HydrophobicContact CB-CB 4.22Å; N911-D914 PolarHBondContact ND2-OD2 3.29Å; N911-D914 PolarHBondContact O-N 2.88Å; D914-Q916 PolarHBondContact O-N 2.82Å
915A84.1Confident79.8Confident7 Ų733.5 Ų33.56%0.05820%0.199CC..THydrogen-bonded Turntrans-75.8-3173.600000114.4F858 I910 N911 F917F858-A915 HydrophobicContact CD1-CB 4.37Å; F858-A915 HydrophobicContact CE1-CB 4.09Å; I910-A915 HydrophobicContact CD1-CB 3.89Å; I910-A915 HydrophobicContact CG1-CB 4.18Å; N911-A915 VanDerWaalsContact O-CB 3.28Å; N911-A915 WeakPolarHBondContact O-CB 3.44Å; N911-A915 PolarHBondContact O-N 3.19Å; A915-F917 PolarHBondContact O-N 2.74Å
916Q86.3Confident78.3Confident61 Ų6132.1 Ų32.129%0.28520%0.197SC..THydrogen-bonded Turntrans49.742-174.4-51.1-178.23600113R857 S860 Y912 I913 D914 F946R857-Q916 HydrophobicContact CB-CB 4.21Å; R857-Q916 VanDerWaalsContact CZ-OE1 3.25Å; R857-Q916 PolarHBondContact N-O 3.27Å; S860-Q916 PolarHBondContact OG-NE2 3.17Å; S860-Q916 VanDerWaalsContact OG-NE2 3.07Å; Y912-Q916 PolarHBondContact O-N 2.94Å; Y912-Q916 VanDerWaalsContact O-N 3.15Å; I913-Q916 PolarHBondContact O-N 2.84Å; D914-Q916 PolarHBondContact O-N 2.82Å; Q916-F946 WeakPolarHBondContact O-CE1 3.46Å
917F86.9Confident76.9Confident17 Ų1730.9 Ų30.98%0.07519%0.193CC..  trans-83.4121.9179.7-179.7-86.7000110.6Y854 L855 A856 Y912 A915 L942Y854-F917 HydrophobicContact CD1-CZ 4.38Å; L855-F917 CarbonylContact O-C 3.6Å; L855-F917 VanDerWaalsContact O-CA 3.32Å; L855-F917 WeakPolarHBondContact O-CA 3.26Å; A856-F917 HydrophobicContact CB-CD2 4.14Å; Y912-F917 HydrophobicContact CD1-CB 4.22Å; Y912-F917 HydrophobicContact CD1-CD1 4.11Å; Y912-F917 HydrophobicContact CD1-CG 4.21Å; Y912-F917 AromaticContact CD2-CD1 3.46Å; Y912-F917 HydrophobicContact CD2-CD1 3.46Å; Y912-F917 VanDerWaalsContact CD2-CD1 3.46Å; Y912-F917 AromaticContact CD2-CE1 3.94Å; Y912-F917 HydrophobicContact CD2-CE1 3.94Å; Y912-F917 HydrophobicContact CD2-CG 4.32Å; Y912-F917 HydrophobicContact CE1-CD1 4.28Å; Y912-F917 AromaticContact CE2-CD1 3.65Å; Y912-F917 HydrophobicContact CE2-CD1 3.65Å; Y912-F917 AromaticContact CE2-CE1 3.64Å; Y912-F917 HydrophobicContact CE2-CE1 3.64Å; Y912-F917 HydrophobicContact CG-CB 4.03Å; Y912-F917 AromaticContact CG-CD1 3.71Å; Y912-F917 HydrophobicContact CG-CD1 3.71Å; Y912-F917 HydrophobicContact CG-CG 4.12Å; Y912-F917 AromaticContact CZ-CE1 3.98Å; Y912-F917 PolarHBondContact O-N 2.79Å; A915-F917 PolarHBondContact O-N 2.74Å; F917-L942 WeakPolarHBondContact O-CD1 3.14Å; F917-L942 WeakPolarHBondContact O-CD2 3.42Å
918L85.7Confident75.2Confident4 Ų434.4 Ų34.42%0.02121%0.212CC..BIsolated β-bridgetrans-114.9118178.5-59.9-168.4000111.5I828 T853 L855 M923 L942 P943 F946I828-L918 HydrophobicContact CD1-CB 4.45Å; I828-L918 HydrophobicContact CD1-CD1 3.99Å; T853-L918 PolarHBondContact OG1-O 3.47Å; L855-L918 PolarHBondContact N-O 3.1Å; L855-L918 PolarHBondContact O-N 3.46Å; L918-M923 HydrophobicContact CB-SD 4.23Å; L918-L942 HydrophobicContact CD2-CB 4.06Å; L918-P943 HydrophobicContact CD2-CB 4.11Å; L918-P943 HydrophobicContact CD2-CG 4.25Å; L918-P943 WeakPolarHBondContact CD2-O 3.49Å; L918-F946 HydrophobicContact CB-CE2 4.1Å; L918-F946 HydrophobicContact CB-CZ 3.93Å; L918-F946 HydrophobicContact CD1-CD1 4.13Å; L918-F946 HydrophobicContact CD1-CD2 3.79Å; L918-F946 HydrophobicContact CD1-CE1 3.99Å; L918-F946 HydrophobicContact CD1-CE2 3.63Å; L918-F946 HydrophobicContact CD1-CG 4.04Å; L918-F946 HydrophobicContact CD1-CZ 3.74Å; L918-F946 HydrophobicContact CG-CE1 3.98Å; L918-F946 HydrophobicContact CG-CE2 4Å; L918-F946 HydrophobicContact CG-CZ 3.65Å
919S80.2Confident73.8Confident9 Ų935 Ų356%0.06322%0.216CC..  trans-122.8127.4167.9-1730000110.8T853 G921 L922 M923T853-S919 WeakPolarHBondContact O-CA 3.39Å; T853-S919 WeakPolarHBondContact O-CB 3.42Å; T853-S919 PolarHBondContact O-OG 3.36Å; T853-S919 WeakPolarHBondContact OG1-CA 3.39Å; S919-G921 PolarHBondContact O-N 3.29Å; S919-G921 VanDerWaalsContact O-N 3.14Å; S919-L922 WeakPolarHBondContact O-CA 3.15Å; S919-L922 PolarHBondContact O-N 3.19Å; S919-M923 VanDerWaalsContact O-CG 3.26Å; S919-M923 WeakPolarHBondContact O-CG 3.24Å; S919-M923 PolarHBondContact O-N 2.72Å; S919-M923 VanDerWaalsContact O-SD 3.4Å
920T72.6Confident72.3Confident3 Ų337.4 Ų37.42%0.01823%0.228CC..THydrogen-bonded Turntrans-52.7-30.817742.80000114.4A831 L832 S851 E852 T853 L922 M923A831-T920 HydrophobicContact CB-CG2 3.74Å; L832-T920 HydrophobicContact CD2-CG2 4.5Å; L832-T920 HydrophobicContact CG-CG2 4.23Å; S851-T920 PolarHBondContact O-OG1 2.72Å; E852-T920 WeakPolarHBondContact CA-OG1 3.38Å; T853-T920 HydrophobicContact CG2-CG2 3.84Å; T853-T920 PolarHBondContact N-OG1 3.01Å; T853-T920 VanDerWaalsContact N-OG1 3.14Å; T853-T920 PolarHBondContact OG1-N 3.17Å; T853-T920 VanDerWaalsContact OG1-N 3.14Å; T920-L922 VanDerWaalsContact C-N 3.27Å; T920-L922 PolarHBondContact O-N 2.95Å; T920-M923 HydrophobicContact CG2-SD 4.28Å; T920-M923 PolarHBondContact N-SD 3.46Å
921G63.4Low71Confident40 Ų4038.2 Ų38.241%0.41224%0.235SC..THydrogen-bonded Turntrans-69.8-20.4173.400000114.3S919S919-G921 PolarHBondContact O-N 3.29Å; S919-G921 VanDerWaalsContact O-N 3.14Å
922L69.9Low69.4Low47 Ų4739 Ų3925%0.24625%0.248CC..THydrogen-bonded Turntrans-110.4-14.2-173.8-55.7179.1000113.5Y912 S919 T920 A924 C927 L940 L942Y912-L922 HydrophobicContact CD2-CD1 3.9Å; Y912-L922 HydrophobicContact CE2-CD1 3.54Å; S919-L922 WeakPolarHBondContact O-CA 3.15Å; S919-L922 PolarHBondContact O-N 3.19Å; T920-L922 VanDerWaalsContact C-N 3.27Å; T920-L922 PolarHBondContact O-N 2.95Å; L922-A924 PolarHBondContact O-N 2.99Å; L922-C927 WeakPolarHBondContact O-CB 3.37Å; L922-L940 HydrophobicContact CD1-CD1 4.45Å; L922-L942 HydrophobicContact CB-CD1 3.69Å; L922-L942 HydrophobicContact CD1-CD1 4.36Å
923M63Low67.9Low8 Ų838.9 Ų38.94%0.03925%0.251CS..  trans-73.5-0.4-180-68.8152.776.800114.2I828 L918 S919 T920 L942 P943 T944I828-M923 HydrophobicContact CD1-CE 4.08Å; I828-M923 HydrophobicContact CG1-CE 4.29Å; I828-M923 HydrophobicContact CG2-CE 3.69Å; L918-M923 HydrophobicContact CB-SD 4.23Å; S919-M923 VanDerWaalsContact O-CG 3.26Å; S919-M923 WeakPolarHBondContact O-CG 3.24Å; S919-M923 PolarHBondContact O-N 2.72Å; S919-M923 VanDerWaalsContact O-SD 3.4Å; T920-M923 HydrophobicContact CG2-SD 4.28Å; T920-M923 PolarHBondContact N-SD 3.46Å; M923-L942 HydrophobicContact CG-CB 4.19Å; M923-P943 WeakPolarHBondContact CE-O 3.25Å; M923-T944 VanDerWaalsContact CE-C 3.47Å; M923-T944 VanDerWaalsContact CE-O 3.28Å; M923-T944 WeakPolarHBondContact CE-O 3.35Å
924A52.3Low66.1Low29 Ų2939.2 Ų39.224%0.2425%0.254CS..SBendtrans-71.7137.5172.800000111.3L922 S926 C927L922-A924 PolarHBondContact O-N 2.99Å; A924-S926 PolarHBondContact O-N 3.37Å; A924-C927 WeakPolarHBondContact O-CB 3.43Å; A924-C927 PolarHBondContact O-N 3.4Å
925A42.9Very low64.9Low86 Ų8637 Ų3771%0.71125%0.246SC*.THydrogen-bonded Turntrans-61.8-7.7-175.500000115.3
926S50.8Low63.8Low59 Ų5938.2 Ų38.241%0.41325%0.254SS..THydrogen-bonded Turntrans-110.116.1176.364.50000113.9A924 L928A924-S926 PolarHBondContact O-N 3.37Å; S926-L928 PolarHBondContact O-N 2.63Å; S926-L928 VanDerWaalsContact O-N 3.14Å
927C56.5Low62.6Low20 Ų2039.2 Ų39.214%0.13526%0.261CS..  trans-67.8108.4176.5-173.60000111L922 A924 T939 L940L922-C927 WeakPolarHBondContact O-CB 3.37Å; A924-C927 WeakPolarHBondContact O-CB 3.43Å; A924-C927 PolarHBondContact O-N 3.4Å; C927-T939 CarbonylContact O-C 3.58Å; C927-T939 VanDerWaalsContact O-CA 3.29Å; C927-T939 WeakPolarHBondContact O-CA 3.43Å; C927-L940 HydrophobicContact CB-CB 4.42Å; C927-L940 PolarHBondContact O-N 3.46Å
928L54.5Low60.9Low92 Ų9241.5 Ų41.548%0.48228%0.279SS..BIsolated β-bridgetrans-79.8136.7178.1-66.6172.9000110.8L568 S926 L930 S938 T939L568-L928 HydrophobicContact CD2-CD1 4.15Å; S926-L928 PolarHBondContact O-N 2.63Å; S926-L928 VanDerWaalsContact O-N 3.14Å; L928-L930 HydrophobicContact CB-CD2 4.44Å; L928-S938 CarbonylContact C-O 3.55Å; L928-S938 WeakPolarHBondContact CA-O 3.37Å; L928-T939 HydrophobicContact CD2-CG2 4.28Å
929C64.5Low59.6Low14 Ų1442.8 Ų42.810%0.09529%0.287CS..  trans-81.6126.8170.2-178.30000110.2H880 C931 S938H880-C929 PolarHBondContact CD2-SG 3.31Å; H880-C929 PolarHBondContact NE2-SG 3.12Å; H880-C929 VanDerWaalsContact NE2-SG 3.44Å; C929-C931 PolarHBondContact SG-SG 3.27Å; C929-S938 PolarHBondContact N-O 2.95Å
930L63.4Low58.7Low65 Ų6542.7 Ų42.734%0.3429%0.286SS..  trans-112.221.5-175.6-59.3-180000113.1N794 R795 L928 G932N794-L930 HydrophobicContact CB-CD1 3.72Å; N794-L930 WeakPolarHBondContact O-CD1 3.35Å; R795-L930 HydrophobicContact CG-CB 3.93Å; R795-L930 HydrophobicContact CG-CD1 4.43Å; L928-L930 HydrophobicContact CB-CD2 4.44Å; L930-G932 VanDerWaalsContact C-N 3.34Å; L930-G932 PolarHBondContact O-N 2.93Å
931C65.1Low58.3Low30 Ų3050.8 Ų50.820%0.20332%0.316CS..  trans-73.2-18.5-173.1700000115.5H880 A881 C929 A933H880-C931 WeakPolarHBondContact O-CB 3.22Å; A881-C931 HydrophobicContact CB-CB 3.86Å; C929-C931 PolarHBondContact SG-SG 3.27Å; C931-A933 VanDerWaalsContact C-N 3.27Å; C931-A933 PolarHBondContact O-N 2.99Å; C931-A933 VanDerWaalsContact SG-CB 3.59Å
932G56.1Low58.8Low40 Ų4049.3 Ų49.341%0.41230%0.299SS..  trans80.7-10179.600000116.5L930L930-G932 VanDerWaalsContact C-N 3.34Å; L930-G932 PolarHBondContact O-N 2.93Å
933A59.3Low59Low18 Ų1850.8 Ų50.815%0.14931%0.311CS..  trans-58.8151.2-179.600000114.5C882 E883 C931 S935 C936C882-A933 HydrophobicContact CB-CB 4.43Å; E883-A933 HydrophobicContact CB-CB 3.85Å; E883-A933 HydrophobicContact CG-CB 4.03Å; C931-A933 VanDerWaalsContact C-N 3.27Å; C931-A933 PolarHBondContact O-N 2.99Å; C931-A933 VanDerWaalsContact SG-CB 3.59Å; A933-S935 PolarHBondContact O-N 2.64Å; A933-C936 HydrophobicContact CB-CB 4.47Å; A933-C936 WeakPolarHBondContact O-CB 3.19Å; A933-C936 PolarHBondContact O-N 3.35Å; A933-C936 VanDerWaalsContact O-N 3.12Å
934D45.7Very low59.3Low68 Ų6854 Ų5436%0.36433%0.331SS..THydrogen-bonded Turntrans-76.2-24.9-172.1-69.8-9000113.2Q281 R283 E883Q281-D934 WeakPolarHBondContact CB-OD1 3.26Å; Q281-D934 WeakPolarHBondContact CG-OD1 3.45Å; Q281-D934 PolarHBondContact NE2-OD1 3.25Å; Q281-D934 PolarHBondContact NE2-OD2 3.16Å; R283-D934 PolarHBondContact NH1-O 2.86Å; E883-D934 PolarHBondContact OE1-N 2.74Å; E883-D934 PolarHBondContact OE2-N 2.76Å
935S60.2Low60.6Low59 Ų5954.6 Ų54.641%0.41333%0.333SS..THydrogen-bonded Turntrans-94.113.4170.368.10000113.8E883 A933 I937E883-S935 WeakPolarHBondContact CG-OG 3.19Å; E883-S935 WeakPolarHBondContact OE1-CA 3.48Å; E883-S935 WeakPolarHBondContact OE1-CB 3.19Å; E883-S935 PolarHBondContact OE1-N 2.87Å; E883-S935 PolarHBondContact OE1-OG 3.41Å; A933-S935 PolarHBondContact O-N 2.64Å; S935-I937 PolarHBondContact O-N 3.14Å; S935-I937 VanDerWaalsContact O-N 3.16Å
936C60.2Low62.7Low33 Ų3351 Ų5122%0.22330%0.302CS..  trans-52.7120-176.8178.40000113.4A933 S938A933-C936 HydrophobicContact CB-CB 4.47Å; A933-C936 WeakPolarHBondContact O-CB 3.19Å; A933-C936 PolarHBondContact O-N 3.35Å; A933-C936 VanDerWaalsContact O-N 3.12Å; C936-S938 PolarHBondContact O-N 2.85Å; C936-S938 PolarHBondContact SG-N 3.21Å; C936-S938 VanDerWaalsContact SG-N 3.43Å
937I61.8Low64.2Low82 Ų8256.1 Ų56.142%0.42132%0.317SS..  trans-68.5-1.2-179.467174.9000114.2I913 S935 T939I913-I937 HydrophobicContact CD1-CD1 3.39Å; S935-I937 PolarHBondContact O-N 3.14Å; S935-I937 VanDerWaalsContact O-N 3.16Å; I937-T939 WeakPolarHBondContact CD1-O 3.38Å; I937-T939 PolarHBondContact O-N 2.84Å
938S50.5Low65.2Low65 Ų6560.8 Ų60.846%0.45534%0.339SS..SBendtrans62.5-28.9179.6-570000117L928 C929 C936L928-S938 CarbonylContact C-O 3.55Å; L928-S938 WeakPolarHBondContact CA-O 3.37Å; C929-S938 PolarHBondContact N-O 2.95Å; C936-S938 PolarHBondContact O-N 2.85Å; C936-S938 PolarHBondContact SG-N 3.21Å; C936-S938 VanDerWaalsContact SG-N 3.43Å
939T58.3Low66Low31 Ų3159.6 Ų59.619%0.1933%0.329CS..BIsolated β-bridgetrans-134.6130.717756.40000111.6C927 L928 I937 R941C927-T939 CarbonylContact O-C 3.58Å; C927-T939 VanDerWaalsContact O-CA 3.29Å; C927-T939 WeakPolarHBondContact O-CA 3.43Å; L928-T939 HydrophobicContact CD2-CG2 4.28Å; I937-T939 WeakPolarHBondContact CD1-O 3.38Å; I937-T939 PolarHBondContact O-N 2.84Å; T939-R941 PolarHBondContact OG1-NE 3.34Å
940L62.7Low65.8Low7 Ų766.8 Ų66.84%0.03736%0.361CS..  trans-73.4-33.4-172.3-110.6171000114.7H880 Y912 I913 L922 C927 L942H880-L940 HydrophobicContact CB-CD1 4.42Å; H880-L940 VanDerWaalsContact CD2-CD2 3.49Å; H880-L940 WeakPolarHBondContact CD2-CD2 3.35Å; Y912-L940 HydrophobicContact CD2-CD1 4.37Å; I913-L940 WeakPolarHBondContact CD1-O 3.44Å; I913-L940 HydrophobicContact CG1-CD2 4.26Å; L922-L940 HydrophobicContact CD1-CD1 4.45Å; C927-L940 HydrophobicContact CB-CB 4.42Å; C927-L940 PolarHBondContact O-N 3.46Å; L940-L942 VanDerWaalsContact C-N 3.27Å; L940-L942 HydrophobicContact CB-CG 4.47Å; L940-L942 HydrophobicContact CD2-CD2 3.98Å; L940-L942 HydrophobicContact CD2-CG 4.28Å; L940-L942 PolarHBondContact O-N 2.96Å; L940-L942 VanDerWaalsContact O-N 3.1Å
941R64.3Low65.1Low174 Ų17468.4 Ų68.466%0.65737%0.367SS*.  trans45.741173.8-54.9-173.8-170.1179.65.7115.5T939T939-R941 PolarHBondContact OG1-NE 3.34Å
942L72.3Confident63.7Low9 Ų972.5 Ų72.55%0.04739%0.391CS..  trans-60.4142.7-179.3-62.5176.2000111.7I913 F917 L918 L922 M923 L940I913-L942 HydrophobicContact CG1-CD2 4.19Å; F917-L942 WeakPolarHBondContact O-CD1 3.14Å; F917-L942 WeakPolarHBondContact O-CD2 3.42Å; L918-L942 HydrophobicContact CD2-CB 4.06Å; L922-L942 HydrophobicContact CB-CD1 3.69Å; L922-L942 HydrophobicContact CD1-CD1 4.36Å; M923-L942 HydrophobicContact CG-CB 4.19Å; L940-L942 VanDerWaalsContact C-N 3.27Å; L940-L942 HydrophobicContact CB-CG 4.47Å; L940-L942 HydrophobicContact CD2-CD2 3.98Å; L940-L942 HydrophobicContact CD2-CG 4.28Å; L940-L942 PolarHBondContact O-N 2.96Å; L940-L942 VanDerWaalsContact O-N 3.1Å
943P73.8Confident62.8Low77 Ų7777 Ų7750%0.540%0.404SS..  trans-52.4150173.2-27.933.6000113.7L918 M923 S945L918-P943 HydrophobicContact CD2-CB 4.11Å; L918-P943 HydrophobicContact CD2-CG 4.25Å; L918-P943 WeakPolarHBondContact CD2-O 3.49Å; M923-P943 WeakPolarHBondContact CE-O 3.25Å; P943-S945 VanDerWaalsContact C-N 3.29Å; P943-S945 PolarHBondContact O-N 3.21Å
944T70.2Confident61.3Low76 Ų7682 Ų8247%0.46643%0.433SS..SBendtrans-80.6-7.4176.952.80000114.2M923M923-T944 VanDerWaalsContact CE-C 3.47Å; M923-T944 VanDerWaalsContact CE-O 3.28Å; M923-T944 WeakPolarHBondContact CE-O 3.35Å
945S80.7Confident60.5Low41 Ų4185.5 Ų85.529%0.28745%0.451SS..SBendtrans-166.4159-178.150.80000111.3N825 P943N825-S945 WeakPolarHBondContact OD1-CA 3.32Å; N825-S945 WeakPolarHBondContact OD1-CB 3.41Å; P943-S945 VanDerWaalsContact C-N 3.29Å; P943-S945 PolarHBondContact O-N 3.21Å
946F85.5Confident59Low11 Ų1190.1 Ų90.15%0.04847%0.471CS..  trans-79144.6166.5-66.6-79.4000110.8I821 A824 N825 I828 L855 R857 V865 Q916 L918I821-F946 HydrophobicContact CG1-CB 4.13Å; I821-F946 HydrophobicContact CG2-CB 4Å; A824-F946 HydrophobicContact CB-CD2 3.84Å; A824-F946 HydrophobicContact CB-CE2 4.08Å; N825-F946 PolarHBondContact ND2-O 2.97Å; N825-F946 PolarHBondContact OD1-N 3.16Å; I828-F946 HydrophobicContact CD1-CD2 4.16Å; I828-F946 HydrophobicContact CD1-CE2 4.16Å; L855-F946 HydrophobicContact CB-CE2 3.77Å; L855-F946 HydrophobicContact CB-CZ 3.88Å; L855-F946 HydrophobicContact CD1-CE2 4.2Å; R857-F946 HydrophobicContact CB-CD1 4.18Å; R857-F946 HydrophobicContact CB-CE1 3.74Å; V865-F946 HydrophobicContact CG1-CD2 4.45Å; V865-F946 HydrophobicContact CG1-CE1 4.41Å; V865-F946 HydrophobicContact CG1-CE2 3.77Å; V865-F946 HydrophobicContact CG1-CZ 3.74Å; V865-F946 HydrophobicContact CG2-CD1 4.24Å; V865-F946 HydrophobicContact CG2-CD2 4.1Å; V865-F946 HydrophobicContact CG2-CE1 4.33Å; V865-F946 HydrophobicContact CG2-CE2 4.19Å; V865-F946 HydrophobicContact CG2-CG 4.13Å; V865-F946 HydrophobicContact CG2-CZ 4.31Å; Q916-F946 WeakPolarHBondContact O-CE1 3.46Å; L918-F946 HydrophobicContact CB-CE2 4.1Å; L918-F946 HydrophobicContact CB-CZ 3.93Å; L918-F946 HydrophobicContact CD1-CD1 4.13Å; L918-F946 HydrophobicContact CD1-CD2 3.79Å; L918-F946 HydrophobicContact CD1-CE1 3.99Å; L918-F946 HydrophobicContact CD1-CE2 3.63Å; L918-F946 HydrophobicContact CD1-CG 4.04Å; L918-F946 HydrophobicContact CD1-CZ 3.74Å; L918-F946 HydrophobicContact CG-CE1 3.98Å; L918-F946 HydrophobicContact CG-CE2 4Å; L918-F946 HydrophobicContact CG-CZ 3.65Å
947K81.8Confident57.8Low167 Ų16794 Ų9473%0.72649%0.494SS*.  trans-108138.7173.8-65.8-177.6177.5-176.90110.6R857R857-K947 PolarHBondContact NH1-O 3.44Å; R857-K947 PolarHBondContact NH2-O 3.33Å
948L78.9Confident56.2Low117 Ų11797.5 Ų97.561%0.61351%0.513SS*.  trans-57.4146.8168.5-71.8167.3000110.9I821 N863I821-L948 HydrophobicContact CB-CD2 4.27Å; I821-L948 HydrophobicContact CD1-CD2 4.2Å; I821-L948 HydrophobicContact CG2-CD2 4.23Å; I821-L948 HydrophobicContact CG2-CG 4.3Å; N863-L948 HydrophobicContact CB-CD2 4.38Å
949Y71.3Confident55.3Low68 Ų68103.1 Ų103.127%0.26753%0.532SS..  trans-100.2121.3168174.6-99.5000108.4S860 R861 N863 E951 Y1192S860-Y949 VanDerWaalsContact O-CB 3.23Å; S860-Y949 WeakPolarHBondContact O-CB 3.44Å; R861-Y949 HydrophobicContact CB-CE1 4.33Å; R861-Y949 HydrophobicContact CG-CD1 4.45Å; R861-Y949 HydrophobicContact CG-CE1 3.95Å; N863-Y949 PolarHBondContact ND2-O 2.81Å; N863-Y949 PolarHBondContact OD1-N 3.33Å; Y949-E951 HydrophobicContact CD1-CG 4.22Å; Y949-E951 HydrophobicContact CE1-CG 3.47Å; Y949-E951 VanDerWaalsContact CE1-CG 3.47Å; Y949-Y1192 PolarHBondContact OH-OH 3.47Å; Y949-Y1192 VanDerWaalsContact OH-OH 3.1Å
950E60Low53.9Low164 Ų164108.5 Ų108.577%0.76656%0.559SS**  trans-105.8118.8-179.5-66174.3-175.300108.6V952E950-V952 PolarHBondContact O-N 3Å
951E49Very low52.2Low99 Ų99114.1 Ų114.146%0.46359%0.594SS.*  trans-76.7120.2172.7-70.8-159.4152.500110.2R861 Y949 I953R861-E951 IonicContact CZ-OE1 3.5Å; R861-E951 IonicContact NE-OE1 2.77Å; R861-E951 PolarHBondContact NE-OE1 3.08Å; R861-E951 IonicContact NH2-OE1 2.95Å; R861-E951 PolarHBondContact NH2-OE1 3.46Å; R861-E951 IonicContact NH2-OE2 3.71Å; Y949-E951 HydrophobicContact CD1-CG 4.22Å; Y949-E951 HydrophobicContact CE1-CG 3.47Å; Y949-E951 VanDerWaalsContact CE1-CG 3.47Å; E951-I953 PolarHBondContact O-N 2.98Å
952V35.8Very low50.5Low116 Ų116113.5 Ų113.570%0.70360%0.598SS**  trans-70.694.1173.4-178.50000108.9E950 V954E950-V952 PolarHBondContact O-N 3Å; V952-V954 HydrophobicContact CG1-CG2 4.44Å; V952-V954 PolarHBondContact O-N 2.94Å
953I35.9Very low48.3Very low135 Ų135119.4 Ų119.469%0.69263%0.629SS**  trans-69.394.2178.1-53.7178.9000109.5E951 N955E951-I953 PolarHBondContact O-N 2.98Å; I953-N955 WeakPolarHBondContact CG2-OD1 3.36Å; I953-N955 PolarHBondContact O-N 2.83Å; I953-N955 VanDerWaalsContact O-N 3.11Å
954V29.3Very low46.2Very low124 Ų124122.5 Ų122.575%0.75264%0.639SS**  trans-7694.1164.7-176.20000107.9V952 D956V952-V954 HydrophobicContact CG1-CG2 4.44Å; V952-V954 PolarHBondContact O-N 2.94Å; V954-D956 PolarHBondContact O-N 2.91Å
955N27.3Very low44.1Very low141 Ų141125.6 Ų125.675%0.75465%0.648SS**  trans-64.997.6171.5-78.5-26.8000110.1I953I953-N955 WeakPolarHBondContact CG2-OD1 3.36Å; I953-N955 PolarHBondContact O-N 2.83Å; I953-N955 VanDerWaalsContact O-N 3.11Å
956D29.4Very low41.7Very low155 Ų155130.2 Ų130.283%0.82966%0.663SS**  trans-106.8137.9157.2-156.1-7.4000109.3V954V954-D956 PolarHBondContact O-N 2.91Å
957T34.7Very low39Very low116 Ų116139.8 Ų139.871%0.71270%0.699SS**  trans-104.3133.7-156.6-56.80000112.4Q959T957-Q959 PolarHBondContact O-N 3.45Å
958L28.1Very low36.5Very low154 Ų154140.6 Ų140.681%0.80670%0.703SS**  trans-44.4120.6172.9-77.1158.9000113.4
959Q32Very low34.3Very low184 Ų184140.2 Ų140.286%0.8671%0.71SS**  trans-154.6153.4140.6-119.414891.500114.4T957T957-Q959 PolarHBondContact O-N 3.45Å
960N28.3Very low32.4Very low143 Ų143146.4 Ų146.477%0.76574%0.738SS**  trans-92-173.7-165.5-66-65.9000113.2
961V27.3Very low30.9Very low126 Ų126146.8 Ų146.876%0.76474%0.737SS**  trans96.995153.5-165.90000117.6
962H28.3Very low30Very low160 Ų160148.6 Ų148.674%0.74175%0.749SS**  32.6119.3126.1-75.3-86.5000122
963I27.6Very low29.8Very low134 Ų134148.8 Ų148.869%0.68775%0.747SS**  67.4122.4118.9-62.8-175.1000120.1
964I28.9Very low29.6Very low142 Ų142151 Ų15173%0.72875%0.754SS**  trans78.5105.1155.9-69.7164.8000119.7
965E25.6Very low29.9Very low140 Ų140149.7 Ų149.765%0.65475%0.75SS**  trans26.9148134.5-53.5-171.29400125
966K30.6Very low30.3Very low138 Ų138149.2 Ų149.260%0.675%0.752SS**  trans96.599.2142.1-76.7143-176.1160.30120.9
967R29.7Very low30.3Very low212 Ų212149.5 Ų149.580%0.875%0.753SS**  85.4116.6121.7-69.6173.9173.8171-2121.3
968K29.4Very low30.4Very low185 Ų185148.9 Ų148.980%0.80475%0.751SS**  trans80.299.7132.4-69.8-172.6174.9-173.50121.9
969S31.3Very low30.3Very low109 Ų109148.9 Ų148.976%0.76275%0.751SS**  79.3139109.6-55.20000123.3
970K31.1Very low30.1Very low197 Ų197148 Ų14886%0.85775%0.747SS**  trans94.3100.1148.4-78-177.3174.4-176.60121.9
971K29Very low30Very low173 Ų173147.2 Ų147.275%0.75275%0.747SS**  79.3153.1110-129-172179-105.40121.4
972L31.1Very low30Very low136 Ų136147 Ų14771%0.71275%0.751SS**  trans71.7148.4174.2-84.662.5000116.5
973D30.8Very low30Very low121 Ų121145.3 Ų145.365%0.64775%0.752SS**  cis-170.7166-38-120.4-53000110.2
974E31.4Very low30.2Very low182 Ų182147 Ų14785%0.8576%0.761SS**  trans60153.7163.6-68-172.7104.700118.9
975S36.6Very low30.1Very low96 Ų96146.5 Ų146.567%0.67176%0.76SS**  cis-149.8166.516.665.10000115
976T35.1Very low30.4Very low130 Ų130146.8 Ų146.880%0.79877%0.766SS**  trans88138.7153.8-42.70000119.2
977L30Very low30.4Very low162 Ų162150 Ų15085%0.84877%0.774SS**  trans-131.5-135.2-165.9-72.6159.9000111.9
978P35.3Very low30.3Very low102 Ų102144.4 Ų144.466%0.66277%0.766SS**  -135.4-179.5-107.445-27.4000117.1
979L27.6Very low30.4Very low154 Ų154144.2 Ų144.281%0.80677%0.765SS**  trans49.2148.3138.9-76168.1000124.5
980E26.6Very low30.6Very low165 Ų165143.9 Ų143.977%0.77176%0.763SS**  trans87.1113.5150.3-77.9177-145.200123.8
981V27.5Very low30.8Very low128 Ų128143.9 Ų143.978%0.77676%0.763SS**  51.1113.9128.6-1760000120.6
982S27.4Very low31Very low120 Ų120140.8 Ų140.884%0.83976%0.763SS**  179.5162112.644.10000114.3
983T27Very low31.1Very low125 Ų125140 Ų14077%0.76777%0.766SS**  trans-88.6143.3-174.3-48.90000113.1
984I32.7Very low31.3Very low169 Ų169139.8 Ų139.887%0.86777%0.772SS**  trans-158.3155.7148.6-107.5150.3000111.7
985N26.8Very low31.7Very low132 Ų132137 Ų13771%0.70677%0.769SS**  trans-102.7165.9-170.3-85-57.3000114.5
986N31.8Very low31.2Very low146 Ų146138.5 Ų138.578%0.78177%0.774SS**  trans82.3153157.1-61.7-58.7000119.3
987R30.5Very low30.8Very low206 Ų206141.2 Ų141.278%0.77778%0.775SS**  cis-178.7138.2-26.3-175.5-180-169.2-167.87109.9
988C28.2Very low30.5Very low94 Ų94142.8 Ų142.864%0.63578%0.775SS**  trans145.4115.8146.7-80.60000112.2
989K31.6Very low29.9Very low181 Ų181143.6 Ų143.679%0.78778%0.782SS**  79.1135.789.2-73.2178.2-173.1179.20112.8
990S34Very low29.8Very low102 Ų102144.5 Ų144.571%0.71378%0.781SS**  cis-161.4174.62.251.90000108.6
991K35.3Very low29.7Very low198 Ų198141 Ų14186%0.86178%0.78SS**  cis-145-166.828.4-55.2172.6-175174.10111.4
992S33.9Very low29.7Very low108 Ų108141.9 Ų141.976%0.75579%0.786SS**  trans-151.6173.3169.558.30000109.6
993P33.9Very low29.7Very low119 Ų119141.4 Ų141.477%0.77378%0.778SS**  -151.1-166.397.940.4-21.1000113.5
994P34.4Very low29.8Very low117 Ų117139.3 Ų139.376%0.7677%0.767SS**  -121171.5-6938.5-23.9000113.6
995P39.9Very low30Very low124 Ų124134 Ų13481%0.80575%0.745SS**  trans-108.6149.4-163.638.8-33.3000117.3
996V26.7Very low30.5Very low126 Ų126132.2 Ų132.276%0.76474%0.739SS**  trans-147.8122.3174.5-174.10000113.9
997K25.3Very low31Very low187 Ų187129.9 Ų129.981%0.81373%0.729SS**  trans40.8123.5151.7-56.7168.3-171.7170.50123.6
998K24Very low31.5Very low196 Ų196122.8 Ų122.885%0.85271%0.711SS**  53.1151.3129.1-75.2-167.3173-1710123
999C22.9Very low31.8Very low119 Ų119122.8 Ų122.880%0.80471%0.705SS**  trans73.2165.4168.2-57.80000113.4
1000E25.4Very low32Very low172 Ų172116.8 Ų116.880%0.80468%0.681SS**  cis-128-179.714.2-70.6-178.6129.200114.2
1001A24.1Very low32.3Very low91 Ų91114.6 Ų114.675%0.75267%0.669SS**  trans-108.5140-177.400000111.9T1003A1001-T1003 PolarHBondContact O-N 2.87Å
1002V27.5Very low32.4Very low148 Ų148106.9 Ų106.990%0.89764%0.642SS**PPolyproline II helixtrans-64.6123.3178.3-178.20000110.5
1003T26.7Very low32.4Very low110 Ų110103.1 Ų103.168%0.67562%0.618SS**PPolyproline II helixtrans-77.6128.8177.840.10000111.3A1001A1001-T1003 PolarHBondContact O-N 2.87Å
1004P30.6Very low32.5Very low80 Ų80101.8 Ų101.852%0.51961%0.607SS.*PPolyproline II helixtrans-75.413917730.4-34000111.1L1009P1004-L1009 HydrophobicContact CG-CD2 4.15Å; P1004-L1009 HydrophobicContact CG-CG 4.24Å
1005S37.4Very low32.6Very low58 Ų5899.5 Ų99.541%0.40659%0.594SS.*PPolyproline II helixtrans-62.5161.2176.277.50000112.3T1007 S1008 L1009S1005-T1007 PolarHBondContact O-N 3.08Å; S1005-T1007 PolarHBondContact OG-N 2.84Å; S1005-S1008 CarbonylContact O-C 3.57Å; S1005-S1008 WeakPolarHBondContact O-CA 3.44Å; S1005-S1008 VanDerWaalsContact O-CB 3.31Å; S1005-S1008 WeakPolarHBondContact O-CB 3.34Å; S1005-S1008 PolarHBondContact O-N 3.4Å; S1005-S1008 WeakPolarHBondContact OG-CB 3.48Å; S1005-S1008 PolarHBondContact OG-N 2.99Å; S1005-S1008 PolarHBondContact OG-OG 3.23Å; S1005-L1009 PolarHBondContact O-N 3.18Å
1006V36.4Very low32.3Very low95 Ų95100.9 Ų100.958%0.57659%0.59SS**Hα-helixtrans-60-36.1174.7-176.30000111.3L1009 L1010V1006-L1009 WeakPolarHBondContact O-CB 3.49Å; V1006-L1009 PolarHBondContact O-N 3.07Å; V1006-L1009 VanDerWaalsContact O-N 3.14Å; V1006-L1010 HydrophobicContact CG1-CD1 3.98Å; V1006-L1010 VanDerWaalsContact O-CD1 3.32Å; V1006-L1010 WeakPolarHBondContact O-CD1 3.36Å; V1006-L1010 PolarHBondContact O-N 3.07Å
1007T41.6Very low32.5Very low96 Ų96102.1 Ų102.159%0.58959%0.591SS**Hα-helixtrans-60.9-43.7171.8-40.50000111.5S1005 L1009 L1010 A1011S1005-T1007 PolarHBondContact O-N 3.08Å; S1005-T1007 PolarHBondContact OG-N 2.84Å; T1007-L1009 VanDerWaalsContact C-N 3.3Å; T1007-L1009 PolarHBondContact O-N 2.96Å; T1007-L1010 PolarHBondContact O-N 2.95Å; T1007-A1011 WeakPolarHBondContact O-CB 3.39Å; T1007-A1011 PolarHBondContact O-N 3.27Å
1008S40.6Very low32.9Very low57 Ų5797 Ų9740%0.39958%0.576SS.*Hα-helixtrans-66-30.5174-50.20000112.3S1005 A1012S1005-S1008 CarbonylContact O-C 3.57Å; S1005-S1008 WeakPolarHBondContact O-CA 3.44Å; S1005-S1008 VanDerWaalsContact O-CB 3.31Å; S1005-S1008 WeakPolarHBondContact O-CB 3.34Å; S1005-S1008 PolarHBondContact O-N 3.4Å; S1005-S1008 WeakPolarHBondContact OG-CB 3.48Å; S1005-S1008 PolarHBondContact OG-N 2.99Å; S1005-S1008 PolarHBondContact OG-OG 3.23Å; S1008-A1012 WeakPolarHBondContact O-CB 3.49Å; S1008-A1012 PolarHBondContact O-N 2.79Å
1009L34.6Very low33.1Very low94 Ų9492.5 Ų92.549%0.49257%0.565SS.*Hα-helixtrans-74.6-38175.6-76164.7000112.5P1004 S1005 V1006 T1007 A1013P1004-L1009 HydrophobicContact CG-CD2 4.15Å; P1004-L1009 HydrophobicContact CG-CG 4.24Å; S1005-L1009 PolarHBondContact O-N 3.18Å; V1006-L1009 WeakPolarHBondContact O-CB 3.49Å; V1006-L1009 PolarHBondContact O-N 3.07Å; V1006-L1009 VanDerWaalsContact O-N 3.14Å; T1007-L1009 VanDerWaalsContact C-N 3.3Å; T1007-L1009 PolarHBondContact O-N 2.96Å; L1009-A1013 VanDerWaalsContact O-CB 3.25Å; L1009-A1013 WeakPolarHBondContact O-CB 3.22Å; L1009-A1013 PolarHBondContact O-N 3.14Å
1010L36.9Very low33.5Very low55 Ų5593.7 Ų93.729%0.28857%0.569SS.*Hα-helixtrans-64-46169.2-89.987.6000111V1006 T1007 A1012 A1013 V1014V1006-L1010 HydrophobicContact CG1-CD1 3.98Å; V1006-L1010 VanDerWaalsContact O-CD1 3.32Å; V1006-L1010 WeakPolarHBondContact O-CD1 3.36Å; V1006-L1010 PolarHBondContact O-N 3.07Å; T1007-L1010 PolarHBondContact O-N 2.95Å; L1010-A1012 PolarHBondContact O-N 3.12Å; L1010-A1013 PolarHBondContact O-N 3.5Å; L1010-V1014 WeakPolarHBondContact O-CG2 3.48Å; L1010-V1014 PolarHBondContact O-N 3.05Å; L1010-V1014 VanDerWaalsContact O-N 3.09Å
1011A40.9Very low33.6Very low56 Ų5695.4 Ų95.446%0.46357%0.574SS.*Hα-helixtrans-60.2-45.3175.800000111.9T1007 A1013 V1014 S1015T1007-A1011 WeakPolarHBondContact O-CB 3.39Å; T1007-A1011 PolarHBondContact O-N 3.27Å; A1011-A1013 PolarHBondContact O-N 3.42Å; A1011-V1014 PolarHBondContact O-N 3.49Å; A1011-S1015 PolarHBondContact O-N 3.09Å; A1011-S1015 PolarHBondContact O-OG 3.23Å
1012A36.2Very low33.8Very low37 Ų3799.4 Ų99.431%0.30658%0.576SS.*Hα-helixtrans-66.6-33.8177.100000112.9S1008 L1010 V1014 S1015 Q1016S1008-A1012 WeakPolarHBondContact O-CB 3.49Å; S1008-A1012 PolarHBondContact O-N 2.79Å; L1010-A1012 PolarHBondContact O-N 3.12Å; A1012-V1014 VanDerWaalsContact C-N 3.32Å; A1012-S1015 PolarHBondContact O-N 3.25Å; A1012-Q1016 WeakPolarHBondContact O-CB 3.33Å; A1012-Q1016 VanDerWaalsContact O-CG 3.3Å; A1012-Q1016 WeakPolarHBondContact O-CG 3.41Å; A1012-Q1016 PolarHBondContact O-N 2.84Å
1013A33.5Very low33.7Very low29 Ų29102.8 Ų102.824%0.2457%0.573CS.*Hα-helixtrans-67.9-32.2174.600000112.4L837 L1009 L1010 A1011L837-A1013 HydrophobicContact CD1-CB 3.72Å; L837-A1013 HydrophobicContact CD2-CB 4.08Å; L1009-A1013 VanDerWaalsContact O-CB 3.25Å; L1009-A1013 WeakPolarHBondContact O-CB 3.22Å; L1009-A1013 PolarHBondContact O-N 3.14Å; L1010-A1013 PolarHBondContact O-N 3.5Å; A1011-A1013 PolarHBondContact O-N 3.42Å
1014V36.4Very low33.7Very low91 Ų91104.4 Ų104.455%0.55258%0.578SS**Hα-helixtrans-70.1-45.2169.7174.40000110.6L1010 A1011 A1012 Q1016 L1017L1010-V1014 WeakPolarHBondContact O-CG2 3.48Å; L1010-V1014 PolarHBondContact O-N 3.05Å; L1010-V1014 VanDerWaalsContact O-N 3.09Å; A1011-V1014 PolarHBondContact O-N 3.49Å; A1012-V1014 VanDerWaalsContact C-N 3.32Å; V1014-Q1016 PolarHBondContact O-N 3.29Å; V1014-L1017 WeakPolarHBondContact O-CB 3.37Å; V1014-L1017 PolarHBondContact O-N 2.99Å
1015S36.2Very low33.5Very low69 Ų69106.4 Ų106.448%0.48358%0.575SS.*Hα-helixtrans-71-26179.9-60.90000114.6A1011 A1012 L1017 T1018A1011-S1015 PolarHBondContact O-N 3.09Å; A1011-S1015 PolarHBondContact O-OG 3.23Å; A1012-S1015 PolarHBondContact O-N 3.25Å; S1015-L1017 PolarHBondContact O-N 3.47Å; S1015-T1018 PolarHBondContact O-N 3.23Å; S1015-T1018 VanDerWaalsContact O-N 3.08Å; S1015-T1018 PolarHBondContact O-OG1 3.25Å
1016Q33.7Very low33Very low152 Ų152109.2 Ų109.271%0.7159%0.589SS**THydrogen-bonded Turntrans-69.1-9.9175.9-80.1-178.421.800113.6A1012 V1014A1012-Q1016 WeakPolarHBondContact O-CB 3.33Å; A1012-Q1016 VanDerWaalsContact O-CG 3.3Å; A1012-Q1016 WeakPolarHBondContact O-CG 3.41Å; A1012-Q1016 PolarHBondContact O-N 2.84Å; V1014-Q1016 PolarHBondContact O-N 3.29Å
1017L31.6Very low32.6Very low152 Ų152109.8 Ų109.880%0.79660%0.595SS**THydrogen-bonded Turntrans-78.1-18.6170.2-74155.7000113.2V1014 S1015V1014-L1017 WeakPolarHBondContact O-CB 3.37Å; V1014-L1017 PolarHBondContact O-N 2.99Å; S1015-L1017 PolarHBondContact O-N 3.47Å
1018T33.2Very low31.8Very low80 Ų80109.1 Ų109.149%0.49159%0.587SS.*THydrogen-bonded Turntrans-104.9-5.7-170.762.50000114.9S1015 E1083S1015-T1018 PolarHBondContact O-N 3.23Å; S1015-T1018 VanDerWaalsContact O-N 3.08Å; S1015-T1018 PolarHBondContact O-OG1 3.25Å; T1018-E1083 HydrophobicContact CG2-CG 4.37Å
1019T27.5Very low31.1Very low102 Ų102111.5 Ų111.563%0.62659%0.594SS**  trans-128.374.7-169.964.90000116.1
1020T31.6Very low30.8Very low144 Ų144110.2 Ų110.288%0.88359%0.593SS**  trans-133.7108.5154.345.40000112.3
1021K27.5Very low30.3Very low208 Ų208112.2 Ų112.290%0.90461%0.61SS**  trans-89.5115175.5-67.4177.5179.5175.90110.7
1022Q28.4Very low29.6Very low174 Ų174116.2 Ų116.281%0.81363%0.628SS**  trans-173.5131.9131.2-105.5177.538.300113.8
1023R26Very low29.2Very low220 Ų220118.3 Ų118.383%0.8364%0.637SS**  trans27.8133.2152.8-65.6177174.4143.2-0.8121.1
1024D26.7Very low28.8Very low144 Ų144123.1 Ų123.177%0.7766%0.656SS**  trans82.7119.1159.2-71.5-57.1000121.4
1025R27Very low28.3Very low122 Ų122121.7 Ų121.746%0.4665%0.654SS.*  trans76.676146.9-64.4163.8164.1-162.8-11.8120L1304R1025-L1304 HydrophobicContact CG-CD1 4.35Å
1026V26.4Very low27.8Very low117 Ų117121.9 Ų121.971%0.70966%0.66SS**  trans21.4121.1140.6-174.10000119.3
1027P27.1Very low27.4Very low106 Ų106126.6 Ų126.669%0.68867%0.671SS**  trans-127.4121.9143.634.5-21.8000113.5I1029P1027-I1029 PolarHBondContact O-N 3.44Å
1028L24.8Very low27.1Very low82 Ų82124.1 Ų124.143%0.42967%0.673SS.*  trans-69.7123.9168-71.8161.2000110.7L1296 K1297L1028-L1296 HydrophobicContact CD1-CD1 4.44Å; L1028-K1297 WeakPolarHBondContact O-CE 3.39Å; L1028-K1297 PolarHBondContact O-NZ 3Å
1029I27.7Very low26.8Very low107 Ų107126.5 Ų126.555%0.54969%0.687SS.*  trans-125.9131.7173.6-66.2170.5000108.6P1027 M1034P1027-I1029 PolarHBondContact O-N 3.44Å; I1029-M1034 HydrophobicContact CD1-CE 3.91Å; I1029-M1034 HydrophobicContact CG1-CE 4.43Å; I1029-M1034 HydrophobicContact CG2-CE 4.06Å
1030S27.6Very low26.9Very low67 Ų67126.7 Ų126.747%0.46969%0.693SS.*  trans-96.3151.6171.6-176.90000109
1031P25.9Very low27Very low98 Ų98126.1 Ų126.164%0.63669%0.694SS**THydrogen-bonded Turntrans-54.6152153.228.6-35.2000109.8
1032V27.3Very low27Very low140 Ų140121.8 Ų121.885%0.84869%0.69SS**THydrogen-bonded Turntrans69.823173.3-149.80000117.9
1033T27.5Very low27.1Very low81 Ų81121.6 Ų121.650%0.49769%0.693SS.*  trans-152.481.5161.46.60000117.4E574E574-T1033 HydrophobicContact CG-CG2 4.21Å; E574-T1033 WeakPolarHBondContact OE1-CG2 3.39Å
1034M24.7Very low27.1Very low129 Ų129116.1 Ų116.164%0.63569%0.689SS**  trans-149.381160.6-80.2-152.7-70.900113.8R844 I1029R844-M1034 PolarHBondContact NH1-O 3.33Å; R844-M1034 PolarHBondContact NH2-O 3.19Å; I1029-M1034 HydrophobicContact CD1-CE 3.91Å; I1029-M1034 HydrophobicContact CG1-CE 4.43Å; I1029-M1034 HydrophobicContact CG2-CE 4.06Å
1035A25.2Very low27.1Very low61 Ų61116.9 Ų116.950%0.50469%0.692SS.*  trans-146.92.8170.500000115.8A571A571-A1035 HydrophobicContact CB-CB 3.78Å
1036A26.3Very low27.3Very low74 Ų74119 Ų11961%0.61271%0.707SS**  trans-115.977.6-169.900000114
1037R26.1Very low27.3Very low251 Ų251122 Ų12295%0.94771%0.71SS**  trans177.994158-98147.9-165.2-114.31.6110.7
1038A25.5Very low27.3Very low100 Ų100123.6 Ų123.683%0.82671%0.713SS**  trans-152.238.7178.200000114.2
1039T26.8Very low27.5Very low129 Ų129128.1 Ų128.179%0.79173%0.731SS**SBendtrans-137.5135.2174.447.60000111.7
1040S28.9Very low27.4Very low107 Ų107128.8 Ų128.875%0.74874%0.741SS**  trans51.793.9162.957.30000118.3
1041S33.6Very low27.4Very low131 Ų131132.2 Ų132.292%0.91675%0.752SS**  -177.6130125.1-78.90000110.7
1042S27.2Very low27.4Very low117 Ų117136 Ų13682%0.81876%0.762SS**  trans-122.5115.3-176.155.20000111.8
1043I30.9Very low27.4Very low171 Ų171135.1 Ų135.188%0.87776%0.757SS**  trans-135.3129.7162.2-61.1-178.2000107.1
1044S25.9Very low27.2Very low105 Ų105139.6 Ų139.673%0.73477%0.769SS**  trans-99.4152.8173.952.40000110.7
1045L27.7Very low27.4Very low159 Ų159140 Ų14083%0.83278%0.779SS**  trans-163.4110.5148.1-107.3150000112.2
1046H29.3Very low27.4Very low166 Ų166144.2 Ų144.277%0.76979%0.788SS**  trans40.7105.7146.6-73.9-106.5000122.1
1047K27.6Very low27.4Very low182 Ų182144.2 Ų144.279%0.79180%0.795SS**  21.6137.3122.4-82-172.8175.5-177.90120.6
1048N26.2Very low27.3Very low138 Ų138140.3 Ų140.374%0.73879%0.793SS**  trans70.7108145.1-59.910000118.6
1049H29.9Very low27.4Very low177 Ų177140.4 Ų140.482%0.81979%0.794SS**  -151124.2118.4-121.3-79.9000111.3
1050T25.4Very low27.2Very low122 Ų122143.3 Ų143.375%0.74880%0.798SS**  trans-87.1132.4165.6-56.10000107.7Q1052T1050-Q1052 HydrophobicContact CG2-CG 4.46Å
1051I27.8Very low27Very low138 Ų138143.6 Ų143.671%0.70880%0.8SS**  trans-127110.7166-61.6-178.8000107.4T1053I1051-T1053 HydrophobicContact CG2-CG2 4.16Å
1052Q24.6Very low26.6Very low179 Ų179144.9 Ų144.984%0.83680%0.797SS**  trans-91.1128.8163-69.4178.4-12.100107.8T1050T1050-Q1052 HydrophobicContact CG2-CG 4.46Å
1053T28.5Very low26.5Very low121 Ų121145.8 Ų145.874%0.74280%0.798SS**  trans-125.993.5166.135.60000109.1I1051I1051-T1053 HydrophobicContact CG2-CG2 4.16Å
1054K23.7Very low26.3Very low175 Ų175144.8 Ų144.876%0.76179%0.793SS**  trans-65.8131.8158.8-98-167.4167.8-159.40108.3E1056K1054-E1056 WeakPolarHBondContact CE-OE1 3.03Å; K1054-E1056 IonicContact NZ-OE1 2.7Å; K1054-E1056 PolarHBondContact NZ-OE1 3.15Å
1055V29.2Very low26.1Very low137 Ų137143.5 Ų143.583%0.8380%0.796SS**  trans-132.9118.3154.6-177.60000106.3
1056E23.3Very low26Very low149 Ų149143.3 Ų143.370%0.69679%0.789SS**  trans-97.6139.1174.6-70.6164.7-173.900108K1054K1054-E1056 WeakPolarHBondContact CE-OE1 3.03Å; K1054-E1056 IonicContact NZ-OE1 2.7Å; K1054-E1056 PolarHBondContact NZ-OE1 3.15Å
1057G28.2Very low26.1Very low74 Ų74142.7 Ų142.776%0.76379%0.791SS**  trans-178.2108.5-176.700000112.3
1058N22.5Very low26.6Very low169 Ų169139.4 Ų139.490%0.90479%0.788SS**  trans-76.2138.3178.1-70.1-10.2000111.4
1059A27.8Very low27.9Very low103 Ų103134 Ų13485%0.85176%0.763SS**  trans-153.595.2161.400000109.7
1060E22.7Very low29.8Very low189 Ų189131.9 Ų131.988%0.88376%0.762SS**  trans-82.7131.9172.3-62177124.100110.1
1061S25.7Very low32.6Very low113 Ų113128.2 Ų128.279%0.7974%0.737SS**  trans-168102.1156.3-86.60000112.8
1062N23.9Very low35.2Very low158 Ų158123.3 Ų123.385%0.84571%0.711SS**  trans29.5107.5145.3-61.9-24.2000119.5
1063T26.5Very low37.9Very low136 Ų136121.7 Ų121.783%0.83471%0.708SS**  trans-149.4112.8133.3-3.10000111.1
1064I24.8Very low40.4Very low151 Ų151120.4 Ų120.477%0.77469%0.692SS**  trans8.7113.4162.2-54.9173.1000115.7F1066I1064-F1066 PolarHBondContact O-N 3.08Å
1065G23Very low43.5Very low78 Ų78112 Ų11280%0.80466%0.656SS**  trans-66.6126.8-174.200000114.6
1066F25.5Very low46.3Very low155 Ų155106.7 Ų106.768%0.6862%0.621SS**  trans-106.6113.3160.4-71.3-90.5000108.4I1064I1064-F1066 PolarHBondContact O-N 3.08Å
1067N30.4Very low49.2Very low152 Ų152104.4 Ų104.481%0.81361%0.606SS**PPolyproline II helixtrans-60.4133.5157.5-94.6-10.4000107.4A1069N1067-A1069 PolarHBondContact O-N 3.46Å
1068P38.7Very low51.8Low113 Ų113102.8 Ų102.873%0.73458%0.582SS**PPolyproline II helixtrans-60.3140170.727.1-33.3000109V1070P1068-V1070 PolarHBondContact O-N 3.02Å
1069A53.7Low54.2Low25 Ų2597.1 Ų97.121%0.20756%0.564CS.*PPolyproline II helixtrans-58.2137.8173.400000109.4N1067 H1071N1067-A1069 PolarHBondContact O-N 3.46Å; A1069-H1071 PolarHBondContact O-N 3.33Å; A1069-H1071 PolarHBondContact O-ND1 3.36Å
1070V70.2Confident56.4Low133 Ų13396.6 Ų96.681%0.80655%0.547SS*.  trans-76108.3167.8-178.40000106.5P1068 S1093P1068-V1070 PolarHBondContact O-N 3.02Å; V1070-S1093 WeakPolarHBondContact O-CA 3.42Å; V1070-S1093 VanDerWaalsContact O-CB 3.24Å; V1070-S1093 WeakPolarHBondContact O-CB 3.39Å
1071H83.1Confident58.9Low45 Ų4589.8 Ų89.821%0.20853%0.527CS..  trans-79153.7176.1-64.697.4000111.6A1069 L1086 C1087 C1092 S1093A1069-H1071 PolarHBondContact O-N 3.33Å; A1069-H1071 PolarHBondContact O-ND1 3.36Å; H1071-L1086 HydrophobicContact CB-CD2 3.89Å; H1071-C1087 PolarHBondContact NE2-O 3.46Å; H1071-C1092 PolarHBondContact CD2-O 3.34Å; H1071-C1092 VanDerWaalsContact CD2-O 3.31Å; H1071-C1092 PolarHBondContact NE2-O 2.97Å; H1071-S1093 CarbonylContact C-O 3.38Å; H1071-S1093 WeakPolarHBondContact CA-O 3.27Å
1072E82.6Confident61.6Low34 Ų3487 Ų8716%0.15952%0.516CS..  trans-72.8132.3175.5-76.3151.6-143.600110.3F1074 S1093 K1094 S1095E1072-F1074 HydrophobicContact CB-CD1 4.27Å; E1072-F1074 HydrophobicContact CB-CD2 4.24Å; E1072-F1074 HydrophobicContact CB-CE1 3.97Å; E1072-F1074 HydrophobicContact CB-CE2 3.92Å; E1072-F1074 HydrophobicContact CB-CG 4.41Å; E1072-F1074 HydrophobicContact CB-CZ 3.79Å; E1072-F1074 HydrophobicContact CG-CE1 4.07Å; E1072-F1074 HydrophobicContact CG-CE2 4Å; E1072-F1074 HydrophobicContact CG-CZ 3.6Å; E1072-F1074 PolarHBondContact O-N 3.3Å; E1072-F1074 WeakPolarHBondContact OE2-CE2 3.25Å; E1072-S1093 PolarHBondContact N-O 2.87Å; E1072-S1093 VanDerWaalsContact OE1-CB 3.29Å; E1072-S1093 WeakPolarHBondContact OE1-CB 3.46Å; E1072-S1093 PolarHBondContact OE1-OG 3.41Å; E1072-K1094 WeakPolarHBondContact OE1-CD 3.3Å; E1072-K1094 WeakPolarHBondContact OE1-CE 3.48Å; E1072-K1094 IonicContact OE1-NZ 3.89Å; E1072-K1094 PolarHBondContact OE1-NZ 2.98Å; E1072-K1094 WeakPolarHBondContact OE2-CD 3.32Å; E1072-K1094 IonicContact OE2-NZ 3.66Å; E1072-K1094 PolarHBondContact OE2-NZ 2.69Å; E1072-S1095 WeakPolarHBondContact O-CB 3.32Å; E1072-S1095 PolarHBondContact O-OG 2.72Å
1073D82.6Confident64.4Low145 Ų14586 Ų8678%0.77551%0.506SS*.SBendtrans-72.88.8178.5-69.1-42.1000113.7G1081 L1084D1073-G1081 VanDerWaalsContact O-CA 3.31Å; D1073-G1081 WeakPolarHBondContact O-CA 3.4Å; D1073-L1084 WeakPolarHBondContact O-CD1 3.31Å
1074F81.2Confident67.3Low94 Ų9481.3 Ų81.341%0.41248%0.476SS..SBendtrans-135.5144-177.153.1-95.4000111.2E1072 Y1076 G1079 D1080 S1095E1072-F1074 HydrophobicContact CB-CD1 4.27Å; E1072-F1074 HydrophobicContact CB-CD2 4.24Å; E1072-F1074 HydrophobicContact CB-CE1 3.97Å; E1072-F1074 HydrophobicContact CB-CE2 3.92Å; E1072-F1074 HydrophobicContact CB-CG 4.41Å; E1072-F1074 HydrophobicContact CB-CZ 3.79Å; E1072-F1074 HydrophobicContact CG-CE1 4.07Å; E1072-F1074 HydrophobicContact CG-CE2 4Å; E1072-F1074 HydrophobicContact CG-CZ 3.6Å; E1072-F1074 PolarHBondContact O-N 3.3Å; E1072-F1074 WeakPolarHBondContact OE2-CE2 3.25Å; F1074-Y1076 PolarHBondContact O-N 3.02Å; F1074-G1079 WeakPolarHBondContact CB-O 3.39Å; F1074-D1080 WeakPolarHBondContact CA-O 3.49Å; F1074-S1095 PolarHBondContact O-OG 3.39Å
1075C88.2Confident70.4Confident0 Ų075.5 Ų75.50%045%0.446CS..BIsolated β-bridgetrans-67.3121.5177.7170.70000111.1R1077 C1078 G1079 D1080 L1084 S1095 Y1096 H1097 C1100C1075-R1077 PolarHBondContact O-N 3.1Å; C1075-R1077 PolarHBondContact SG-N 3.28Å; C1075-R1077 VanDerWaalsContact SG-N 3.4Å; C1075-C1078 PolarHBondContact O-N 3.25Å; C1075-G1079 PolarHBondContact O-N 3.49Å; C1075-D1080 PolarHBondContact N-O 2.78Å; C1075-L1084 HydrophobicContact CB-CD2 3.64Å; C1075-S1095 WeakPolarHBondContact CA-O 3.44Å; C1075-Y1096 VanDerWaalsContact SG-CA 3.55Å; C1075-H1097 WeakPolarHBondContact CB-CE1 3.47Å; C1075-H1097 WeakPolarHBondContact CB-ND1 3.31Å; C1075-H1097 PolarHBondContact SG-N 2.48Å; C1075-C1100 VanDerWaalsContact SG-CB 3.53Å
1076Y88Confident73.7Confident24 Ų2475.6 Ų75.69%0.09443%0.428CS..THydrogen-bonded Turntrans-65.96179.9-166.2-121.6000115.4F1074 K1094 S1095 W1115 C1129 W1130 C1132 P1133F1074-Y1076 PolarHBondContact O-N 3.02Å; Y1076-K1094 HydrophobicContact CD1-CB 4.3Å; Y1076-K1094 HydrophobicContact CD1-CD 3.76Å; Y1076-K1094 HydrophobicContact CD1-CG 3.84Å; Y1076-K1094 HydrophobicContact CD2-CD 3.74Å; Y1076-K1094 HydrophobicContact CE1-CD 4.01Å; Y1076-K1094 HydrophobicContact CE1-CG 4.16Å; Y1076-K1094 HydrophobicContact CE2-CD 4.05Å; Y1076-K1094 VanDerWaalsContact CE2-CE 3.41Å; Y1076-K1094 HydrophobicContact CG-CB 4.4Å; Y1076-K1094 HydrophobicContact CG-CD 3.61Å; Y1076-K1094 HydrophobicContact CG-CG 4.11Å; Y1076-S1095 PolarHBondContact N-O 3.34Å; Y1076-W1115 AromaticContact CE1-CD1 3.76Å; Y1076-W1115 HydrophobicContact CE1-CD2 4.18Å; Y1076-W1115 AromaticContact CE1-CE2 3.96Å; Y1076-W1115 HydrophobicContact CE1-CG 4.05Å; Y1076-W1115 AromaticContact CE1-NE1 3.65Å; Y1076-C1129 PolarHBondContact OH-O 2.93Å; Y1076-W1130 WeakPolarHBondContact OH-CA 3.39Å; Y1076-W1130 PolarHBondContact OH-O 2.72Å; Y1076-C1132 VanDerWaalsContact CE1-O 3.27Å; Y1076-C1132 WeakPolarHBondContact CE1-O 3.5Å; Y1076-P1133 HydrophobicContact CD1-CG 4.47Å; Y1076-P1133 WeakPolarHBondContact O-CD 3.49Å; Y1076-P1133 WeakPolarHBondContact O-CG 3.08Å
1077R83Confident76.8Confident101 Ų10168.3 Ų68.338%0.38140%0.396SS..THydrogen-bonded Turntrans-113.2-27.3174.6-175.6168.5-108.7-172.2-3.5114.5C1075 Y1096 C1100 P1133C1075-R1077 PolarHBondContact O-N 3.1Å; C1075-R1077 PolarHBondContact SG-N 3.28Å; C1075-R1077 VanDerWaalsContact SG-N 3.4Å; R1077-Y1096 HydrophobicContact CB-CD1 4.19Å; R1077-Y1096 HydrophobicContact CB-CE1 4.41Å; R1077-C1100 HydrophobicContact CB-CB 4.26Å; R1077-C1100 WeakPolarHBondContact CD-O 3.27Å; R1077-C1100 PolarHBondContact NH1-O 3.14Å; R1077-P1133 HydrophobicContact CB-CG 3.69Å; R1077-P1133 HydrophobicContact CG-CG 4.01Å
1078C82.9Confident79.5Confident40 Ų4065.5 Ų65.527%0.2738%0.381SS..THydrogen-bonded Turntrans-123.4-21-179.966.70000114.6C1075 D1080 H1097 C1100C1075-C1078 PolarHBondContact O-N 3.25Å; C1078-D1080 PolarHBondContact SG-OD2 3.1Å; C1078-H1097 VanDerWaalsContact SG-CE1 3.53Å; C1078-C1100 VanDerWaalsContact SG-SG 3.69Å
1079G74.4Confident81.7Confident50 Ų5063.4 Ų63.452%0.51536%0.36SS..SBendtrans90.3-6.2-176.900000115F1074 C1075F1074-G1079 WeakPolarHBondContact CB-O 3.39Å; C1075-G1079 PolarHBondContact O-N 3.49Å
1080D73.5Confident82.9Confident92 Ų9265.2 Ų65.249%0.49237%0.372SS..  trans-88.9147.2-178.5-43.6-64.8000112.4F1074 C1075 C1078 H1097F1074-D1080 WeakPolarHBondContact CA-O 3.49Å; C1075-D1080 PolarHBondContact N-O 2.78Å; C1078-D1080 PolarHBondContact SG-OD2 3.1Å; D1080-H1097 PolarHBondContact O-CE1 3.03Å; D1080-H1097 PolarHBondContact O-NE2 3.1Å
1081G75.8Confident83.4Confident46 Ų4664.5 Ų64.547%0.47437%0.368SS..  trans-77.3179.7167.800000113.1D1073 H1097D1073-G1081 VanDerWaalsContact O-CA 3.31Å; D1073-G1081 WeakPolarHBondContact O-CA 3.4Å; G1081-H1097 PolarHBondContact O-NE2 2.91Å
1082G81Confident83.5Confident54 Ų5462.4 Ų62.456%0.55736%0.358SS*.SBendtrans140.5-144.5173.800000113.7L1084G1082-L1084 PolarHBondContact O-N 2.63Å
1083E83.2Confident83.7Confident137 Ų13762.5 Ų62.564%0.6436%0.363SS*.SBendtrans-77101172.5-171.1176.4-160.700109.9T1018 H1097T1018-E1083 HydrophobicContact CG2-CG 4.37Å; E1083-H1097 PolarHBondContact O-CD2 3.16Å
1084L88.1Confident84Confident39 Ų3956.6 Ų56.620%0.20433%0.33CS..EExtended strand (participates in β ladder)trans-110.8133.2-173-61165000110.8D1073 C1075 G1082 L1086 Y1096D1073-L1084 WeakPolarHBondContact O-CD1 3.31Å; C1075-L1084 HydrophobicContact CB-CD2 3.64Å; G1082-L1084 PolarHBondContact O-N 2.63Å; L1084-L1086 HydrophobicContact CB-CD2 4.49Å; L1084-Y1096 CarbonylContact C-O 3.46Å; L1084-Y1096 VanDerWaalsContact CA-O 3.29Å; L1084-Y1096 WeakPolarHBondContact CA-O 3.35Å; L1084-Y1096 VanDerWaalsContact CD2-C 3.49Å
1085I89.9Confident84.6Confident28 Ų2852.1 Ų52.114%0.14431%0.311CS..EExtended strand (participates in β ladder)trans-84.7137.8161.3-175.8169.5000109.6S1095 Y1096 L1098 L1101 P1106 P1107 W1111I1085-S1095 CarbonylContact O-C 3.58Å; I1085-S1095 VanDerWaalsContact O-CA 3.3Å; I1085-S1095 WeakPolarHBondContact O-CA 3.49Å; I1085-Y1096 VanDerWaalsContact CG2-O 3.29Å; I1085-Y1096 WeakPolarHBondContact CG2-O 3.48Å; I1085-Y1096 PolarHBondContact N-O 2.83Å; I1085-Y1096 PolarHBondContact O-N 3.42Å; I1085-L1098 HydrophobicContact CB-CD2 4.12Å; I1085-L1098 HydrophobicContact CD1-CD2 4.42Å; I1085-L1098 HydrophobicContact CG2-CD2 3.94Å; I1085-L1101 HydrophobicContact CG2-CD1 3.42Å; I1085-L1101 VanDerWaalsContact CG2-CD1 3.42Å; I1085-P1106 HydrophobicContact CD1-CB 4.42Å; I1085-P1107 VanDerWaalsContact CD1-CD 3.43Å; I1085-P1107 HydrophobicContact CD1-CG 4.31Å; I1085-W1111 HydrophobicContact CD1-CD2 4Å; I1085-W1111 HydrophobicContact CD1-CE3 3.79Å; I1085-W1111 HydrophobicContact CD1-CG 4.41Å; I1085-W1111 HydrophobicContact CD1-CZ3 4.26Å; I1085-W1111 HydrophobicContact CG1-CE3 3.8Å; I1085-W1111 HydrophobicContact CG1-CZ3 3.94Å; I1085-W1111 HydrophobicContact CG2-CH2 4.09Å; I1085-W1111 HydrophobicContact CG2-CZ3 4.02Å
1086L91.9Very high84.7Confident80 Ų8052.1 Ų52.142%0.41931%0.311SS..EExtended strand (participates in β ladder)trans-102145.4-175.5-48.2-176.6000109.8H1071 L1084H1071-L1086 HydrophobicContact CB-CD2 3.89Å; L1084-L1086 HydrophobicContact CB-CD2 4.49Å
1087C90.8Very high84.7Confident2 Ų252.4 Ų52.41%0.01431%0.313CS..PPolyproline II helixtrans-75.8126.2175.5-173.80000111.2H1071 K1089 C1092 K1094 W1111 C1113 H1116H1071-C1087 PolarHBondContact NE2-O 3.46Å; C1087-K1089 PolarHBondContact O-N 3.28Å; C1087-C1092 HydrophobicContact CB-CB 4.07Å; C1087-K1094 WeakPolarHBondContact CB-O 3.4Å; C1087-K1094 PolarHBondContact N-O 2.85Å; C1087-W1111 HydrophobicContact CB-CZ3 4.45Å; C1087-C1113 HydrophobicContact CB-CB 4.06Å; C1087-C1113 PolarHBondContact SG-N 3.45Å; C1087-C1113 VanDerWaalsContact SG-N 3.37Å; C1087-H1116 PolarHBondContact SG-NE2 3.49Å
1088D87.4Confident84.9Confident94 Ų9448.7 Ų48.750%0.50330%0.3SS..  trans-73.5-0.9179.7-71.6-45.2000114S1090 I1110 W1111 Y1112D1088-S1090 PolarHBondContact O-N 3.47Å; D1088-I1110 HydrophobicContact CB-CG2 3.83Å; D1088-I1110 WeakPolarHBondContact OD2-CA 3.47Å; D1088-W1111 WeakPolarHBondContact CB-O 3.37Å; D1088-W1111 PolarHBondContact N-O 2.7Å; D1088-W1111 PolarHBondContact OD2-N 2.96Å; D1088-Y1112 HydrophobicContact CB-CD1 4.41Å; D1088-Y1112 HydrophobicContact CB-CE1 4.29Å
1089K85Confident84.9Confident68 Ų6852.1 Ų52.130%0.29632%0.316SS..SBendtrans-78.2117.1175.9-165.9-178.7-174.8178.80109C1087 T1091 C1092 Y1112 H1116C1087-K1089 PolarHBondContact O-N 3.28Å; K1089-T1091 PolarHBondContact O-N 3.09Å; K1089-C1092 HydrophobicContact CB-CB 4.05Å; K1089-C1092 WeakPolarHBondContact O-CB 3.41Å; K1089-C1092 PolarHBondContact O-N 3.06Å; K1089-Y1112 HydrophobicContact CB-CD1 3.8Å; K1089-Y1112 HydrophobicContact CB-CE1 3.9Å; K1089-Y1112 HydrophobicContact CG-CE1 4.49Å; K1089-H1116 VanDerWaalsContact CD-CD2 3.42Å; K1089-H1116 WeakPolarHBondContact CD-CD2 3.26Å; K1089-H1116 VanDerWaalsContact CD-NE2 3.25Å; K1089-H1116 WeakPolarHBondContact CD-NE2 3.34Å
1090S78.4Confident85.2Confident63 Ų6351.1 Ų51.144%0.44130%0.301SS..THydrogen-bonded Turntrans-60.9-6.7-172.853.30000116.5D1088D1088-S1090 PolarHBondContact O-N 3.47Å
1091T80.2Confident85.6Confident118 Ų11847.1 Ų47.172%0.72428%0.279SS*.THydrogen-bonded Turntrans-110.711.3173.957.30000113.7K1089K1089-T1091 PolarHBondContact O-N 3.09Å
1092C85.4Confident85.8Confident1 Ų145.8 Ų45.81%0.00727%0.266CS..  trans-117.3116.8-175.2-174.40000112H1071 C1087 K1089 K1094 H1116H1071-C1092 PolarHBondContact CD2-O 3.34Å; H1071-C1092 VanDerWaalsContact CD2-O 3.31Å; H1071-C1092 PolarHBondContact NE2-O 2.97Å; C1087-C1092 HydrophobicContact CB-CB 4.07Å; K1089-C1092 HydrophobicContact CB-CB 4.05Å; K1089-C1092 WeakPolarHBondContact O-CB 3.41Å; K1089-C1092 PolarHBondContact O-N 3.06Å; C1092-K1094 VanDerWaalsContact C-N 3.28Å; C1092-K1094 PolarHBondContact O-N 3.49Å; C1092-K1094 PolarHBondContact SG-N 3.24Å; C1092-K1094 VanDerWaalsContact SG-N 3.38Å; C1092-H1116 WeakPolarHBondContact CB-NE2 3.49Å; C1092-H1116 VanDerWaalsContact SG-CE1 3.56Å; C1092-H1116 PolarHBondContact SG-NE2 3.36Å
1093S86.9Confident85.7Confident37 Ų3745.9 Ų45.926%0.25925%0.253SS..  trans-76.8-7.817254.50000113.9V1070 H1071 E1072 S1095V1070-S1093 WeakPolarHBondContact O-CA 3.42Å; V1070-S1093 VanDerWaalsContact O-CB 3.24Å; V1070-S1093 WeakPolarHBondContact O-CB 3.39Å; H1071-S1093 CarbonylContact C-O 3.38Å; H1071-S1093 WeakPolarHBondContact CA-O 3.27Å; E1072-S1093 PolarHBondContact N-O 2.87Å; E1072-S1093 VanDerWaalsContact OE1-CB 3.29Å; E1072-S1093 WeakPolarHBondContact OE1-CB 3.46Å; E1072-S1093 PolarHBondContact OE1-OG 3.41Å; S1093-S1095 PolarHBondContact O-N 2.89Å
1094K89.7Confident85.1Confident21 Ų2142.6 Ų42.69%0.09125%0.245CC..  trans-74.9130.4-166.2-54.4-45-171.2-1800112.7E1072 Y1076 C1087 C1092 Y1096 W1115E1072-K1094 WeakPolarHBondContact OE1-CD 3.3Å; E1072-K1094 WeakPolarHBondContact OE1-CE 3.48Å; E1072-K1094 IonicContact OE1-NZ 3.89Å; E1072-K1094 PolarHBondContact OE1-NZ 2.98Å; E1072-K1094 WeakPolarHBondContact OE2-CD 3.32Å; E1072-K1094 IonicContact OE2-NZ 3.66Å; E1072-K1094 PolarHBondContact OE2-NZ 2.69Å; Y1076-K1094 HydrophobicContact CD1-CB 4.3Å; Y1076-K1094 HydrophobicContact CD1-CD 3.76Å; Y1076-K1094 HydrophobicContact CD1-CG 3.84Å; Y1076-K1094 HydrophobicContact CD2-CD 3.74Å; Y1076-K1094 HydrophobicContact CE1-CD 4.01Å; Y1076-K1094 HydrophobicContact CE1-CG 4.16Å; Y1076-K1094 HydrophobicContact CE2-CD 4.05Å; Y1076-K1094 VanDerWaalsContact CE2-CE 3.41Å; Y1076-K1094 HydrophobicContact CG-CB 4.4Å; Y1076-K1094 HydrophobicContact CG-CD 3.61Å; Y1076-K1094 HydrophobicContact CG-CG 4.11Å; C1087-K1094 WeakPolarHBondContact CB-O 3.4Å; C1087-K1094 PolarHBondContact N-O 2.85Å; C1092-K1094 VanDerWaalsContact C-N 3.28Å; C1092-K1094 PolarHBondContact O-N 3.49Å; C1092-K1094 PolarHBondContact SG-N 3.24Å; C1092-K1094 VanDerWaalsContact SG-N 3.38Å; K1094-Y1096 HydrophobicContact CB-CE2 3.77Å; K1094-W1115 HydrophobicContact CG-CD2 4.12Å; K1094-W1115 HydrophobicContact CG-CE3 3.64Å; K1094-W1115 HydrophobicContact CG-CZ3 3.99Å
1095S92Very high84.4Confident0 Ų044.2 Ų44.20%026%0.257CS..EExtended strand (participates in β ladder)trans-122.3159.2174.5780000110.5E1072 F1074 C1075 Y1076 I1085 S1093E1072-S1095 WeakPolarHBondContact O-CB 3.32Å; E1072-S1095 PolarHBondContact O-OG 2.72Å; F1074-S1095 PolarHBondContact O-OG 3.39Å; C1075-S1095 WeakPolarHBondContact CA-O 3.44Å; Y1076-S1095 PolarHBondContact N-O 3.34Å; I1085-S1095 CarbonylContact O-C 3.58Å; I1085-S1095 VanDerWaalsContact O-CA 3.3Å; I1085-S1095 WeakPolarHBondContact O-CA 3.49Å; S1093-S1095 PolarHBondContact O-N 2.89Å
1096Y90.8Very high83.8Confident0 Ų046.3 Ų46.30%027%0.272CS..EExtended strand (participates in β ladder)trans-152147.8-175.2-59.5-108.8000112C1075 R1077 L1084 I1085 K1094 L1101 W1111 C1113 P1133C1075-Y1096 VanDerWaalsContact SG-CA 3.55Å; R1077-Y1096 HydrophobicContact CB-CD1 4.19Å; R1077-Y1096 HydrophobicContact CB-CE1 4.41Å; L1084-Y1096 CarbonylContact C-O 3.46Å; L1084-Y1096 VanDerWaalsContact CA-O 3.29Å; L1084-Y1096 WeakPolarHBondContact CA-O 3.35Å; L1084-Y1096 VanDerWaalsContact CD2-C 3.49Å; I1085-Y1096 VanDerWaalsContact CG2-O 3.29Å; I1085-Y1096 WeakPolarHBondContact CG2-O 3.48Å; I1085-Y1096 PolarHBondContact N-O 2.83Å; I1085-Y1096 PolarHBondContact O-N 3.42Å; K1094-Y1096 HydrophobicContact CB-CE2 3.77Å; Y1096-L1101 HydrophobicContact CD1-CD2 3.58Å; Y1096-L1101 HydrophobicContact CD1-CG 4.11Å; Y1096-L1101 HydrophobicContact CD2-CD2 4.39Å; Y1096-L1101 HydrophobicContact CE1-CD2 4.07Å; Y1096-L1101 HydrophobicContact CG-CD1 4.26Å; Y1096-L1101 HydrophobicContact CG-CD2 3.76Å; Y1096-L1101 HydrophobicContact CG-CG 3.99Å; Y1096-W1111 AromaticContact CD2-CH2 3.81Å; Y1096-W1111 HydrophobicContact CD2-CH2 3.81Å; Y1096-W1111 HydrophobicContact CD2-CZ3 4.48Å; Y1096-W1111 HydrophobicContact CE2-CH2 4.29Å; Y1096-W1111 HydrophobicContact CG-CH2 4.46Å; Y1096-C1113 HydrophobicContact CD2-CB 4.08Å; Y1096-C1113 HydrophobicContact CE2-CB 3.35Å; Y1096-P1133 HydrophobicContact CE1-CB 3.96Å; Y1096-P1133 HydrophobicContact CE1-CG 3.77Å
1097H89Confident83.2Confident29 Ų2944.9 Ų44.913%0.13427%0.267CS..EExtended strand (participates in β ladder)trans-69.4147.4161.7-47.899.5000109.9C1075 C1078 D1080 G1081 E1083 N1099 C1100 L1101C1075-H1097 WeakPolarHBondContact CB-CE1 3.47Å; C1075-H1097 WeakPolarHBondContact CB-ND1 3.31Å; C1075-H1097 PolarHBondContact SG-N 2.48Å; C1078-H1097 VanDerWaalsContact SG-CE1 3.53Å; D1080-H1097 PolarHBondContact O-CE1 3.03Å; D1080-H1097 PolarHBondContact O-NE2 3.1Å; G1081-H1097 PolarHBondContact O-NE2 2.91Å; E1083-H1097 PolarHBondContact O-CD2 3.16Å; H1097-N1099 VanDerWaalsContact C-N 3.27Å; H1097-N1099 PolarHBondContact O-N 3.11Å; H1097-C1100 HydrophobicContact CB-CB 4.14Å; H1097-C1100 PolarHBondContact ND1-SG 3.26Å; H1097-C1100 VanDerWaalsContact ND1-SG 3.36Å; H1097-C1100 PolarHBondContact O-N 2.91Å; H1097-L1101 PolarHBondContact O-N 3.45Å
1098L86.2Confident81.9Confident23 Ų2352.6 Ų52.612%0.1231%0.308CS..THydrogen-bonded Turntrans-52.1-47.9170.5-61.5174.4000110.9I1085 C1100 L1101 G1102 L1103 P1106I1085-L1098 HydrophobicContact CB-CD2 4.12Å; I1085-L1098 HydrophobicContact CD1-CD2 4.42Å; I1085-L1098 HydrophobicContact CG2-CD2 3.94Å; L1098-C1100 VanDerWaalsContact C-N 3.3Å; L1098-C1100 PolarHBondContact O-N 2.88Å; L1098-L1101 CarbonylContact O-C 3.57Å; L1098-L1101 WeakPolarHBondContact O-CA 3.47Å; L1098-L1101 WeakPolarHBondContact O-CB 3.44Å; L1098-L1101 PolarHBondContact O-N 2.94Å; L1098-G1102 PolarHBondContact O-N 3.04Å; L1098-L1103 CarbonylContact C-O 3.47Å; L1098-L1103 HydrophobicContact CB-CB 4.25Å; L1098-L1103 VanDerWaalsContact CB-O 3.29Å; L1098-L1103 WeakPolarHBondContact CB-O 3.49Å; L1098-L1103 HydrophobicContact CD2-CB 4.43Å; L1098-L1103 PolarHBondContact O-N 2.81Å; L1098-L1103 VanDerWaalsContact O-O 3.09Å; L1098-P1106 HydrophobicContact CD1-CG 3.94Å; L1098-P1106 HydrophobicContact CD2-CB 4.31Å; L1098-P1106 HydrophobicContact CD2-CG 4.11Å
1099N82.9Confident81.4Confident113 Ų11351.2 Ų51.260%0.60432%0.316SS*.THydrogen-bonded Turntrans-62.9-31.2178.9-66.8-35.7000113.7H1097 L1101 G1102 L1103H1097-N1099 VanDerWaalsContact C-N 3.27Å; H1097-N1099 PolarHBondContact O-N 3.11Å; N1099-L1101 VanDerWaalsContact C-N 3.34Å; N1099-G1102 WeakPolarHBondContact O-CA 3.39Å; N1099-G1102 PolarHBondContact O-N 3.12Å; N1099-L1103 PolarHBondContact N-O 2.81Å
1100C81.7Confident80.9Confident29 Ų2954.2 Ų54.220%0.19633%0.334CS..THydrogen-bonded Turntrans-74.6-29.3175.6-670000111.5C1075 R1077 C1078 H1097 L1098 G1102C1075-C1100 VanDerWaalsContact SG-CB 3.53Å; R1077-C1100 HydrophobicContact CB-CB 4.26Å; R1077-C1100 WeakPolarHBondContact CD-O 3.27Å; R1077-C1100 PolarHBondContact NH1-O 3.14Å; C1078-C1100 VanDerWaalsContact SG-SG 3.69Å; H1097-C1100 HydrophobicContact CB-CB 4.14Å; H1097-C1100 PolarHBondContact ND1-SG 3.26Å; H1097-C1100 VanDerWaalsContact ND1-SG 3.36Å; H1097-C1100 PolarHBondContact O-N 2.91Å; L1098-C1100 VanDerWaalsContact C-N 3.3Å; L1098-C1100 PolarHBondContact O-N 2.88Å; C1100-G1102 PolarHBondContact O-N 3.36Å
1101L81.8Confident81.3Confident8 Ų852.9 Ų52.94%0.04232%0.319CS..THydrogen-bonded Turntrans-79.86.4162.4-60.8168.4000113Q300 I1085 Y1096 H1097 L1098 N1099 L1103 W1111 P1114Q300-L1101 VanDerWaalsContact NE2-C 3.32Å; Q300-L1101 PolarHBondContact NE2-O 2.99Å; Q300-L1101 PolarHBondContact OE1-O 3.05Å; I1085-L1101 HydrophobicContact CG2-CD1 3.42Å; I1085-L1101 VanDerWaalsContact CG2-CD1 3.42Å; Y1096-L1101 HydrophobicContact CD1-CD2 3.58Å; Y1096-L1101 HydrophobicContact CD1-CG 4.11Å; Y1096-L1101 HydrophobicContact CD2-CD2 4.39Å; Y1096-L1101 HydrophobicContact CE1-CD2 4.07Å; Y1096-L1101 HydrophobicContact CG-CD1 4.26Å; Y1096-L1101 HydrophobicContact CG-CD2 3.76Å; Y1096-L1101 HydrophobicContact CG-CG 3.99Å; H1097-L1101 PolarHBondContact O-N 3.45Å; L1098-L1101 CarbonylContact O-C 3.57Å; L1098-L1101 WeakPolarHBondContact O-CA 3.47Å; L1098-L1101 WeakPolarHBondContact O-CB 3.44Å; L1098-L1101 PolarHBondContact O-N 2.94Å; N1099-L1101 VanDerWaalsContact C-N 3.34Å; L1101-L1103 HydrophobicContact CB-CD1 4.08Å; L1101-L1103 HydrophobicContact CB-CG 3.95Å; L1101-L1103 HydrophobicContact CD1-CD1 4.16Å; L1101-L1103 PolarHBondContact O-N 3.49Å; L1101-W1111 HydrophobicContact CD1-CH2 3.51Å; L1101-W1111 HydrophobicContact CD1-CZ2 3.37Å; L1101-W1111 HydrophobicContact CD2-CH2 4.23Å; L1101-W1111 HydrophobicContact CD2-CZ2 3.93Å; L1101-W1111 HydrophobicContact CG-CH2 4.49Å; L1101-W1111 HydrophobicContact CG-CZ2 4.29Å; L1101-P1114 HydrophobicContact CD2-CG 3.66Å
1102G79.3Confident81.8Confident18 Ų1851.8 Ų51.819%0.18630%0.303CS..THydrogen-bonded Turntrans55.617.9-174.800000115.4Q300 L1098 N1099 C1100Q300-G1102 VanDerWaalsContact OE1-CA 3.24Å; L1098-G1102 PolarHBondContact O-N 3.04Å; N1099-G1102 WeakPolarHBondContact O-CA 3.39Å; N1099-G1102 PolarHBondContact O-N 3.12Å; C1100-G1102 PolarHBondContact O-N 3.36Å
1103L79.9Confident82.1Confident55 Ų5551.8 Ų51.829%0.28830%0.302SS..  trans-90142.2173.7-58.2178.5000109.8L1098 N1099 L1101 P1107L1098-L1103 CarbonylContact C-O 3.47Å; L1098-L1103 HydrophobicContact CB-CB 4.25Å; L1098-L1103 VanDerWaalsContact CB-O 3.29Å; L1098-L1103 WeakPolarHBondContact CB-O 3.49Å; L1098-L1103 HydrophobicContact CD2-CB 4.43Å; L1098-L1103 PolarHBondContact O-N 2.81Å; L1098-L1103 VanDerWaalsContact O-O 3.09Å; N1099-L1103 PolarHBondContact N-O 2.81Å; L1101-L1103 HydrophobicContact CB-CD1 4.08Å; L1101-L1103 HydrophobicContact CB-CG 3.95Å; L1101-L1103 HydrophobicContact CD1-CD1 4.16Å; L1101-L1103 PolarHBondContact O-N 3.49Å; L1103-P1107 HydrophobicContact CD1-CG 3.67Å
1104S69.1Low82.1Confident68 Ų6851.8 Ų51.848%0.47630%0.301SS..SBendtrans-102.4-1.5169.561.80000113.7
1105V73.4Confident82.1Confident74 Ų7452.6 Ų52.645%0.44830%0.304SS..SBendtrans-149.5142.3-179.1-173.40000108
1106P78.9Confident82.1Confident72 Ų7253.1 Ų53.147%0.46831%0.306SS..PPolyproline II helixtrans-56.2142.3171.2-24.934.3000112.7I1085 L1098I1085-P1106 HydrophobicContact CD1-CB 4.42Å; L1098-P1106 HydrophobicContact CD1-CG 3.94Å; L1098-P1106 HydrophobicContact CD2-CB 4.31Å; L1098-P1106 HydrophobicContact CD2-CG 4.11Å
1107P77.4Confident82.1Confident49 Ų4957.7 Ų57.732%0.31832%0.324SS..PPolyproline II helixtrans-58.1155.7167.9-23.536.9000112I1085 L1103 W1111I1085-P1107 VanDerWaalsContact CD1-CD 3.43Å; I1085-P1107 HydrophobicContact CD1-CG 4.31Å; L1103-P1107 HydrophobicContact CD1-CG 3.67Å; P1107-W1111 HydrophobicContact CB-CB 4.29Å; P1107-W1111 HydrophobicContact CB-CG 4.22Å; P1107-W1111 HydrophobicContact CG-CB 4.49Å; P1107-W1111 HydrophobicContact CG-CG 3.95Å
1108L64.9Low82.1Confident164 Ų16456.5 Ų56.586%0.85932%0.319SS*.SBendtrans-103.6126.9179.2-62.4176.5000110.7
1109G76.3Confident82Confident66 Ų6659 Ų5968%0.6833%0.332SS*.SBendtrans98.3-160.3-176.500000112W1111G1109-W1111 PolarHBondContact O-N 3.2Å
1110I74.4Confident82.1Confident131 Ų13158.4 Ų58.467%0.67233%0.329SS*.SBendtrans-70.1126176.1-60.1175000108.7D1088 Y1112D1088-I1110 HydrophobicContact CB-CG2 3.83Å; D1088-I1110 WeakPolarHBondContact OD2-CA 3.47Å; I1110-Y1112 HydrophobicContact CG2-CD1 4.11Å; I1110-Y1112 HydrophobicContact CG2-CE1 3.49Å; I1110-Y1112 VanDerWaalsContact CG2-CE1 3.49Å
1111W87.6Confident82.4Confident35 Ų3559.4 Ų59.413%0.13334%0.336CS..  trans-117.7124.6178179.271000112.6I1085 C1087 D1088 Y1096 L1101 P1107 G1109 C1113I1085-W1111 HydrophobicContact CD1-CD2 4Å; I1085-W1111 HydrophobicContact CD1-CE3 3.79Å; I1085-W1111 HydrophobicContact CD1-CG 4.41Å; I1085-W1111 HydrophobicContact CD1-CZ3 4.26Å; I1085-W1111 HydrophobicContact CG1-CE3 3.8Å; I1085-W1111 HydrophobicContact CG1-CZ3 3.94Å; I1085-W1111 HydrophobicContact CG2-CH2 4.09Å; I1085-W1111 HydrophobicContact CG2-CZ3 4.02Å; C1087-W1111 HydrophobicContact CB-CZ3 4.45Å; D1088-W1111 WeakPolarHBondContact CB-O 3.37Å; D1088-W1111 PolarHBondContact N-O 2.7Å; D1088-W1111 PolarHBondContact OD2-N 2.96Å; Y1096-W1111 AromaticContact CD2-CH2 3.81Å; Y1096-W1111 HydrophobicContact CD2-CH2 3.81Å; Y1096-W1111 HydrophobicContact CD2-CZ3 4.48Å; Y1096-W1111 HydrophobicContact CE2-CH2 4.29Å; Y1096-W1111 HydrophobicContact CG-CH2 4.46Å; L1101-W1111 HydrophobicContact CD1-CH2 3.51Å; L1101-W1111 HydrophobicContact CD1-CZ2 3.37Å; L1101-W1111 HydrophobicContact CD2-CH2 4.23Å; L1101-W1111 HydrophobicContact CD2-CZ2 3.93Å; L1101-W1111 HydrophobicContact CG-CH2 4.49Å; L1101-W1111 HydrophobicContact CG-CZ2 4.29Å; P1107-W1111 HydrophobicContact CB-CB 4.29Å; P1107-W1111 HydrophobicContact CB-CG 4.22Å; P1107-W1111 HydrophobicContact CG-CB 4.49Å; P1107-W1111 HydrophobicContact CG-CG 3.95Å; G1109-W1111 PolarHBondContact O-N 3.2Å; W1111-C1113 HydrophobicContact CH2-CB 3.4Å; W1111-C1113 VanDerWaalsContact CH2-CB 3.4Å; W1111-C1113 HydrophobicContact CZ2-CB 3.86Å; W1111-C1113 HydrophobicContact CZ3-CB 3.85Å
1112Y90.1Very high82.4Confident95 Ų9561.2 Ų61.237%0.37336%0.356SS..  trans-105.5134.7171.1-64.2-20.7000109.5D1088 K1089 I1110D1088-Y1112 HydrophobicContact CB-CD1 4.41Å; D1088-Y1112 HydrophobicContact CB-CE1 4.29Å; K1089-Y1112 HydrophobicContact CB-CD1 3.8Å; K1089-Y1112 HydrophobicContact CB-CE1 3.9Å; K1089-Y1112 HydrophobicContact CG-CE1 4.49Å; I1110-Y1112 HydrophobicContact CG2-CD1 4.11Å; I1110-Y1112 HydrophobicContact CG2-CE1 3.49Å; I1110-Y1112 VanDerWaalsContact CG2-CE1 3.49Å
1113C90.9Very high82.7Confident0 Ų065.4 Ų65.40%037%0.371CS..  trans-72.6163.8-174.776.10000113.3C1087 Y1096 W1111 W1115 H1116C1087-C1113 HydrophobicContact CB-CB 4.06Å; C1087-C1113 PolarHBondContact SG-N 3.45Å; C1087-C1113 VanDerWaalsContact SG-N 3.37Å; Y1096-C1113 HydrophobicContact CD2-CB 4.08Å; Y1096-C1113 HydrophobicContact CE2-CB 3.35Å; W1111-C1113 HydrophobicContact CH2-CB 3.4Å; W1111-C1113 VanDerWaalsContact CH2-CB 3.4Å; W1111-C1113 HydrophobicContact CZ2-CB 3.86Å; W1111-C1113 HydrophobicContact CZ3-CB 3.85Å; C1113-W1115 PolarHBondContact O-N 3.12Å; C1113-W1115 VanDerWaalsContact O-N 3.09Å; C1113-H1116 PolarHBondContact O-N 3.15Å; C1113-H1116 VanDerWaalsContact O-N 3.16Å
1114P87.1Confident82.9Confident37 Ų3767.4 Ų67.424%0.2439%0.387CS..G310 helixtrans-54.7-32.1-176.7-27.536.4000113.9L1101 H1116 Y1117 S1135L1101-P1114 HydrophobicContact CD2-CG 3.66Å; P1114-H1116 PolarHBondContact O-N 2.79Å; P1114-Y1117 PolarHBondContact O-N 3.29Å; P1114-Y1117 VanDerWaalsContact O-O 3.09Å; P1114-S1135 PolarHBondContact O-OG 3.06Å
1115W91.5Very high83.8Confident39 Ų3964.7 Ų64.715%0.14837%0.368CS..G310 helixtrans-62.813.1176.5-15963.8000115.3Y1076 K1094 C1113 L1128 C1129 P1133Y1076-W1115 AromaticContact CE1-CD1 3.76Å; Y1076-W1115 HydrophobicContact CE1-CD2 4.18Å; Y1076-W1115 AromaticContact CE1-CE2 3.96Å; Y1076-W1115 HydrophobicContact CE1-CG 4.05Å; Y1076-W1115 AromaticContact CE1-NE1 3.65Å; K1094-W1115 HydrophobicContact CG-CD2 4.12Å; K1094-W1115 HydrophobicContact CG-CE3 3.64Å; K1094-W1115 HydrophobicContact CG-CZ3 3.99Å; C1113-W1115 PolarHBondContact O-N 3.12Å; C1113-W1115 VanDerWaalsContact O-N 3.09Å; W1115-L1128 HydrophobicContact CD2-CB 4.15Å; W1115-L1128 HydrophobicContact CD2-CD1 4.15Å; W1115-L1128 HydrophobicContact CE3-CD1 4.03Å; W1115-L1128 HydrophobicContact CH2-CB 4.42Å; W1115-L1128 HydrophobicContact CH2-CD1 4.06Å; W1115-L1128 HydrophobicContact CZ2-CB 3.74Å; W1115-L1128 HydrophobicContact CZ2-CD1 4.19Å; W1115-L1128 HydrophobicContact CZ3-CD1 3.98Å; W1115-L1128 WeakPolarHBondContact O-CD2 3.37Å; W1115-C1129 PolarHBondContact NE1-O 2.84Å; W1115-P1133 WeakPolarHBondContact CA-O 3.25Å
1116H90.6Very high84.4Confident11 Ų1162.6 Ų62.65%0.05136%0.355CS..G310 helixtrans-124.11.4173.7-62.3-23.4000113.2C1087 K1089 C1092 C1113 P1114 P1124 S1125C1087-H1116 PolarHBondContact SG-NE2 3.49Å; K1089-H1116 VanDerWaalsContact CD-CD2 3.42Å; K1089-H1116 WeakPolarHBondContact CD-CD2 3.26Å; K1089-H1116 VanDerWaalsContact CD-NE2 3.25Å; K1089-H1116 WeakPolarHBondContact CD-NE2 3.34Å; C1092-H1116 WeakPolarHBondContact CB-NE2 3.49Å; C1092-H1116 VanDerWaalsContact SG-CE1 3.56Å; C1092-H1116 PolarHBondContact SG-NE2 3.36Å; C1113-H1116 PolarHBondContact O-N 3.15Å; C1113-H1116 VanDerWaalsContact O-N 3.16Å; P1114-H1116 PolarHBondContact O-N 2.79Å; H1116-P1124 WeakPolarHBondContact O-CA 3.01Å; H1116-S1125 PolarHBondContact O-N 2.94Å
1117Y90.6Very high84.9Confident96 Ų9659.8 Ų59.838%0.37634%0.335SS..BIsolated β-bridgetrans-135.5139.3-175.8-58.6-79.6000110.7P1114 D1119 G1122 H1123 S1125 S1135P1114-Y1117 PolarHBondContact O-N 3.29Å; P1114-Y1117 VanDerWaalsContact O-O 3.09Å; Y1117-D1119 PolarHBondContact O-N 3.17Å; Y1117-G1122 WeakPolarHBondContact CD1-O 3.49Å; Y1117-H1123 CarbonylContact C-O 3.55Å; Y1117-H1123 WeakPolarHBondContact CA-O 3.11Å; Y1117-S1125 PolarHBondContact O-OG 3.04Å; Y1117-S1135 PolarHBondContact O-OG 3.3Å
1118C89.5Confident85.5Confident4 Ų458.5 Ų58.53%0.02733%0.325CS..  trans-69.9126-172.9178.80000111.2L1120 C1121 G1122 H1123 S1125 S1135 C1137C1118-L1120 PolarHBondContact O-N 3.43Å; C1118-C1121 PolarHBondContact O-N 3.25Å; C1118-G1122 WeakPolarHBondContact O-CA 3.44Å; C1118-G1122 PolarHBondContact O-N 3.33Å; C1118-H1123 WeakPolarHBondContact CB-O 3.32Å; C1118-H1123 PolarHBondContact N-O 2.93Å; C1118-S1125 WeakPolarHBondContact CA-OG 3.18Å; C1118-S1125 PolarHBondContact N-OG 3.25Å; C1118-S1135 CarbonylContact C-O 3.33Å; C1118-S1135 VanDerWaalsContact CA-O 3.26Å; C1118-S1135 WeakPolarHBondContact CA-O 3.33Å; C1118-C1137 HydrophobicContact CB-CB 4.17Å
1119D84.8Confident86.7Confident74 Ų7450.7 Ų50.740%0.39628%0.284SS..THydrogen-bonded Turntrans-59.4-23.4-178.2-59.2-60.1000113.4Y1117 N1134 S1135 Y1136Y1117-D1119 PolarHBondContact O-N 3.17Å; D1119-N1134 WeakPolarHBondContact OD2-CA 3.22Å; D1119-N1134 VanDerWaalsContact OD2-CB 3.23Å; D1119-N1134 WeakPolarHBondContact OD2-CB 3.49Å; D1119-S1135 PolarHBondContact N-O 2.82Å; D1119-S1135 PolarHBondContact OD2-N 2.76Å; D1119-S1135 VanDerWaalsContact OD2-O 3.11Å; D1119-Y1136 HydrophobicContact CB-CE1 4.44Å
1120L84.9Confident87.1Confident101 Ų10150.3 Ų50.353%0.52926%0.262SS..THydrogen-bonded Turntrans-94.9-23.6-177.1-60.1178.6000114.3C1118 Y1136 H1140 C1145C1118-L1120 PolarHBondContact O-N 3.43Å; L1120-Y1136 HydrophobicContact CD1-CD1 4.13Å; L1120-Y1136 HydrophobicContact CD1-CE1 4.1Å; L1120-Y1136 HydrophobicContact CG-CD1 4.29Å; L1120-Y1136 HydrophobicContact CG-CE1 4.15Å; L1120-H1140 HydrophobicContact CD1-CB 4.14Å; L1120-H1140 VanDerWaalsContact CD1-CD2 3.41Å; L1120-H1140 WeakPolarHBondContact CD1-CD2 3.44Å; L1120-C1145 HydrophobicContact CD1-CB 4.41Å; L1120-C1145 VanDerWaalsContact CD1-SG 3.59Å
1121C87.1Confident87.1Confident51 Ų5145.9 Ų45.935%0.34524%0.237SC..THydrogen-bonded Turntrans-145.7-2.3-174.970.10000116.6C1118 H1123 C1137 H1140C1118-C1121 PolarHBondContact O-N 3.25Å; C1121-H1123 PolarHBondContact O-N 2.8Å; C1121-H1123 VanDerWaalsContact O-N 3.12Å; C1121-C1137 VanDerWaalsContact SG-SG 3.64Å; C1121-H1140 VanDerWaalsContact SG-CE1 3.59Å; C1121-H1140 PolarHBondContact SG-ND1 2.95Å
1122G82.7Confident86.9Confident46 Ų4644.9 Ų44.947%0.47424%0.236SC..  trans70.3-2.1178.800000116.2Y1117 C1118Y1117-G1122 WeakPolarHBondContact CD1-O 3.49Å; C1118-G1122 WeakPolarHBondContact O-CA 3.44Å; C1118-G1122 PolarHBondContact O-N 3.33Å
1123H84.9Confident86.8Confident105 Ų10540.7 Ų40.749%0.48622%0.22SC..SBendtrans-66.4153.5173.1-79.2-88.6000111.5Y1117 C1118 C1121 S1125 C1137Y1117-H1123 CarbonylContact C-O 3.55Å; Y1117-H1123 WeakPolarHBondContact CA-O 3.11Å; C1118-H1123 WeakPolarHBondContact CB-O 3.32Å; C1118-H1123 PolarHBondContact N-O 2.93Å; C1121-H1123 PolarHBondContact O-N 2.8Å; C1121-H1123 VanDerWaalsContact O-N 3.12Å; H1123-S1125 PolarHBondContact O-N 2.78Å; H1123-C1137 HydrophobicContact CB-CB 4.36Å
1124P85.1Confident86.8Confident98 Ų9841.8 Ų41.864%0.63623%0.226SC*.BIsolated β-bridgetrans-55.6127.9-180-26.235.3000112.7H1116H1116-P1124 WeakPolarHBondContact O-CA 3.01Å
1125S87.2Confident86.9Confident10 Ų1040 Ų407%0.0722%0.215CC..PPolyproline II helixtrans-83.3137.9-178.9-63.30000112.3H1116 Y1117 C1118 H1123 L1128 S1135 Y1136H1116-S1125 PolarHBondContact O-N 2.94Å; Y1117-S1125 PolarHBondContact O-OG 3.04Å; C1118-S1125 WeakPolarHBondContact CA-OG 3.18Å; C1118-S1125 PolarHBondContact N-OG 3.25Å; H1123-S1125 PolarHBondContact O-N 2.78Å; S1125-L1128 VanDerWaalsContact CB-CD2 3.44Å; S1125-S1135 WeakPolarHBondContact CB-OG 3.21Å; S1125-S1135 WeakPolarHBondContact OG-CB 3.5Å; S1125-S1135 PolarHBondContact OG-OG 3.23Å; S1125-Y1136 WeakPolarHBondContact CA-O 3.46Å; S1125-Y1136 WeakPolarHBondContact CB-O 3.34Å; S1125-Y1136 PolarHBondContact OG-N 2.96Å
1126N86.8Confident86.9Confident31 Ų3138.6 Ų38.617%0.16621%0.209CC..SBendtrans-110.3-1916654.2-12.6000112.5Y1136 E1138 V1172 F1173N1126-Y1136 PolarHBondContact N-O 2.84Å; N1126-E1138 PolarHBondContact ND2-OE2 3.33Å; N1126-E1138 PolarHBondContact OD1-N 2.88Å; N1126-E1138 VanDerWaalsContact OD1-N 3.1Å; N1126-V1172 WeakPolarHBondContact O-CG1 3.39Å; N1126-F1173 HydrophobicContact CB-CZ 4.21Å
1127H89.2Confident86.9Confident12 Ų1238.6 Ų38.66%0.05621%0.21CC..EExtended strand (participates in β ladder)trans-105.898.9178-61.475.1000109.4S1135 Y1136 A1141 I1146 W1177H1127-S1135 CarbonylContact O-C 3.53Å; H1127-S1135 WeakPolarHBondContact O-CA 3.32Å; H1127-Y1136 PolarHBondContact N-O 2.84Å; H1127-Y1136 PolarHBondContact O-N 3.5Å; H1127-A1141 HydrophobicContact CB-CB 3.92Å; H1127-I1146 HydrophobicContact CB-CD1 4.34Å; H1127-I1146 HydrophobicContact CB-CG2 3.75Å; H1127-W1177 HydrophobicContact CB-CD2 4.48Å; H1127-W1177 AromaticContact CD2-CD2 3.81Å; H1127-W1177 AromaticContact CD2-CE2 3.6Å; H1127-W1177 AromaticContact CD2-CE3 3.8Å; H1127-W1177 AromaticContact CD2-CH2 3.43Å; H1127-W1177 VanDerWaalsContact CD2-CH2 3.43Å; H1127-W1177 WeakPolarHBondContact CD2-CH2 3.4Å; H1127-W1177 AromaticContact CD2-CZ2 3.43Å; H1127-W1177 VanDerWaalsContact CD2-CZ2 3.43Å; H1127-W1177 WeakPolarHBondContact CD2-CZ2 3.32Å; H1127-W1177 AromaticContact CD2-CZ3 3.62Å; H1127-W1177 AromaticContact NE2-CH2 3.72Å; H1127-W1177 AromaticContact NE2-CZ2 3.76Å
1128L89.5Confident86.7Confident22 Ų2238.3 Ų38.312%0.11521%0.212CC..EExtended strand (participates in β ladder)trans-107.9121.3-167.7-41.8-174.3000110.6W1115 S1125 W1130 F1173W1115-L1128 HydrophobicContact CD2-CB 4.15Å; W1115-L1128 HydrophobicContact CD2-CD1 4.15Å; W1115-L1128 HydrophobicContact CE3-CD1 4.03Å; W1115-L1128 HydrophobicContact CH2-CB 4.42Å; W1115-L1128 HydrophobicContact CH2-CD1 4.06Å; W1115-L1128 HydrophobicContact CZ2-CB 3.74Å; W1115-L1128 HydrophobicContact CZ2-CD1 4.19Å; W1115-L1128 HydrophobicContact CZ3-CD1 3.98Å; W1115-L1128 WeakPolarHBondContact O-CD2 3.37Å; S1125-L1128 VanDerWaalsContact CB-CD2 3.44Å; L1128-W1130 PolarHBondContact O-N 2.92Å; L1128-F1173 HydrophobicContact CD1-CE1 4.32Å
1129C89.2Confident86.5Confident0 Ų044.3 Ų44.30%024%0.24CC..BIsolated β-bridgetrans-66.3122.6-178.2-173.10000110.3Y1076 W1115 R1131 N1134 I1146 W1177 C1179 H1182Y1076-C1129 PolarHBondContact OH-O 2.93Å; W1115-C1129 PolarHBondContact NE1-O 2.84Å; C1129-R1131 PolarHBondContact O-N 2.95Å; C1129-N1134 HydrophobicContact CB-CB 4.22Å; C1129-N1134 WeakPolarHBondContact CB-O 3.47Å; C1129-N1134 PolarHBondContact N-O 2.73Å; C1129-I1146 HydrophobicContact CB-CD1 4.19Å; C1129-W1177 CarbonylContact C-O 3.18Å; C1129-W1177 VanDerWaalsContact CA-O 3.31Å; C1129-W1177 WeakPolarHBondContact CA-O 3.06Å; C1129-C1179 HydrophobicContact CB-CB 4.18Å; C1129-C1179 PolarHBondContact SG-N 3.28Å; C1129-C1179 VanDerWaalsContact SG-N 3.39Å; C1129-H1182 VanDerWaalsContact SG-CD2 3.6Å
1130W84.4Confident86.6Confident58 Ų5842.5 Ų42.522%0.2223%0.229CC..THydrogen-bonded Turntrans-73.2-11.4-175.880.5-90.6000114.1Y1076 L1128 D1149 R1176 W1177Y1076-W1130 WeakPolarHBondContact OH-CA 3.39Å; Y1076-W1130 PolarHBondContact OH-O 2.72Å; L1128-W1130 PolarHBondContact O-N 2.92Å; W1130-D1149 PolarHBondContact NE1-OD2 3.39Å; W1130-R1176 HydrophobicContact CB-CG 4.43Å; W1130-R1176 HydrophobicContact CD2-CG 4.27Å; W1130-R1176 HydrophobicContact CG-CB 4.11Å; W1130-R1176 HydrophobicContact CG-CG 4.04Å; W1130-W1177 VanDerWaalsContact CD1-O 3.25Å; W1130-W1177 PolarHBondContact N-O 2.6Å
1131R74.8Confident86.6Confident38 Ų3838.1 Ų38.114%0.14321%0.207CC..THydrogen-bonded Turntrans-105.1-15.6-173.2-55.5-169.9-178.5-66.43.1115C1129 D1149 I1178 H1182 I1187C1129-R1131 PolarHBondContact O-N 2.95Å; R1131-D1149 IonicContact CZ-OD2 3.43Å; R1131-D1149 IonicContact NE-OD2 3.13Å; R1131-D1149 IonicContact NH2-OD2 3.23Å; R1131-D1149 PolarHBondContact NH2-OD2 2.92Å; R1131-I1178 VanDerWaalsContact NE-CD1 3.32Å; R1131-H1182 VanDerWaalsContact CB-CD2 3.47Å; R1131-H1182 WeakPolarHBondContact CB-CD2 3.42Å; R1131-I1187 VanDerWaalsContact NH1-CB 3.33Å
1132C84.7Confident86.4Confident15 Ų1541.4 Ų41.410%0.10122%0.222CC..SBendtrans-158.1172.5-174.3720000111.3Y1076 N1134 C1179 H1182Y1076-C1132 VanDerWaalsContact CE1-O 3.27Å; Y1076-C1132 WeakPolarHBondContact CE1-O 3.5Å; C1132-N1134 PolarHBondContact O-N 2.81Å; C1132-N1134 VanDerWaalsContact O-N 3.1Å; C1132-N1134 VanDerWaalsContact SG-CB 3.59Å; C1132-N1134 VanDerWaalsContact SG-CG 3.52Å; C1132-N1134 PolarHBondContact SG-OD1 2.92Å; C1132-C1179 VanDerWaalsContact SG-SG 3.63Å; C1132-H1182 VanDerWaalsContact CB-NE2 3.33Å; C1132-H1182 WeakPolarHBondContact CB-NE2 3.25Å; C1132-H1182 PolarHBondContact SG-NE2 3.4Å
1133P87.5Confident86.4Confident6 Ų645.1 Ų45.14%0.03923%0.226CC..SBendtrans-65.6-12.1-178.6-22.935.9000115.4Y1076 R1077 Y1096 W1115Y1076-P1133 HydrophobicContact CD1-CG 4.47Å; Y1076-P1133 WeakPolarHBondContact O-CD 3.49Å; Y1076-P1133 WeakPolarHBondContact O-CG 3.08Å; R1077-P1133 HydrophobicContact CB-CG 3.69Å; R1077-P1133 HydrophobicContact CG-CG 4.01Å; Y1096-P1133 HydrophobicContact CE1-CB 3.96Å; Y1096-P1133 HydrophobicContact CE1-CG 3.77Å; W1115-P1133 WeakPolarHBondContact CA-O 3.25Å
1134N89.6Confident86Confident24 Ų2447 Ų4713%0.12824%0.24CC..  trans-61.1142.5-176.5-61.725.3000111.4D1119 C1129 C1132 Y1136 C1179 D1181D1119-N1134 WeakPolarHBondContact OD2-CA 3.22Å; D1119-N1134 VanDerWaalsContact OD2-CB 3.23Å; D1119-N1134 WeakPolarHBondContact OD2-CB 3.49Å; C1129-N1134 HydrophobicContact CB-CB 4.22Å; C1129-N1134 WeakPolarHBondContact CB-O 3.47Å; C1129-N1134 PolarHBondContact N-O 2.73Å; C1132-N1134 PolarHBondContact O-N 2.81Å; C1132-N1134 VanDerWaalsContact O-N 3.1Å; C1132-N1134 VanDerWaalsContact SG-CB 3.59Å; C1132-N1134 VanDerWaalsContact SG-CG 3.52Å; C1132-N1134 PolarHBondContact SG-OD1 2.92Å; N1134-Y1136 HydrophobicContact CB-CE2 4.34Å; N1134-C1179 HydrophobicContact CB-CB 4.29Å; N1134-D1181 PolarHBondContact ND2-OD2 3.03Å
1135S90.5Very high85.8Confident0 Ų043.6 Ų43.60%022%0.218CC..EExtended strand (participates in β ladder)trans-155.8157.8174.171.60000111.8P1114 Y1117 C1118 D1119 S1125 H1127P1114-S1135 PolarHBondContact O-OG 3.06Å; Y1117-S1135 PolarHBondContact O-OG 3.3Å; C1118-S1135 CarbonylContact C-O 3.33Å; C1118-S1135 VanDerWaalsContact CA-O 3.26Å; C1118-S1135 WeakPolarHBondContact CA-O 3.33Å; D1119-S1135 PolarHBondContact N-O 2.82Å; D1119-S1135 PolarHBondContact OD2-N 2.76Å; D1119-S1135 VanDerWaalsContact OD2-O 3.11Å; S1125-S1135 WeakPolarHBondContact CB-OG 3.21Å; S1125-S1135 WeakPolarHBondContact OG-CB 3.5Å; S1125-S1135 PolarHBondContact OG-OG 3.23Å; H1127-S1135 CarbonylContact O-C 3.53Å; H1127-S1135 WeakPolarHBondContact O-CA 3.32Å
1136Y90.9Very high85.7Confident9 Ų943.3 Ų43.34%0.03522%0.216CC..EExtended strand (participates in β ladder)trans-136.1149.6-175.7-50.4-91000112.2D1119 L1120 S1125 N1126 H1127 N1134 H1140 C1145 I1146 C1179D1119-Y1136 HydrophobicContact CB-CE1 4.44Å; L1120-Y1136 HydrophobicContact CD1-CD1 4.13Å; L1120-Y1136 HydrophobicContact CD1-CE1 4.1Å; L1120-Y1136 HydrophobicContact CG-CD1 4.29Å; L1120-Y1136 HydrophobicContact CG-CE1 4.15Å; S1125-Y1136 WeakPolarHBondContact CA-O 3.46Å; S1125-Y1136 WeakPolarHBondContact CB-O 3.34Å; S1125-Y1136 PolarHBondContact OG-N 2.96Å; N1126-Y1136 PolarHBondContact N-O 2.84Å; H1127-Y1136 PolarHBondContact N-O 2.84Å; H1127-Y1136 PolarHBondContact O-N 3.5Å; N1134-Y1136 HydrophobicContact CB-CE2 4.34Å; Y1136-H1140 HydrophobicContact CD1-CB 4.15Å; Y1136-C1145 HydrophobicContact CD1-CB 3.72Å; Y1136-C1145 HydrophobicContact CE1-CB 3.56Å; Y1136-C1145 HydrophobicContact CE2-CB 4.38Å; Y1136-C1145 HydrophobicContact CG-CB 4.21Å; Y1136-I1146 HydrophobicContact CD2-CB 3.57Å; Y1136-I1146 HydrophobicContact CD2-CD1 3.81Å; Y1136-I1146 HydrophobicContact CD2-CG1 4.19Å; Y1136-I1146 HydrophobicContact CD2-CG2 3.81Å; Y1136-I1146 HydrophobicContact CE2-CB 3.83Å; Y1136-I1146 HydrophobicContact CE2-CD1 4.12Å; Y1136-I1146 HydrophobicContact CE2-CG1 4.31Å; Y1136-I1146 HydrophobicContact CG-CB 4.49Å; Y1136-I1146 HydrophobicContact CG-CG2 4.39Å; Y1136-C1179 HydrophobicContact CE2-CB 3.93Å
1137C90.3Very high85.8Confident10 Ų1046.5 Ų46.57%0.06823%0.229CC..  trans-76.9168.5163.367.90000110.2C1118 C1121 H1123 E1139 H1140 A1141C1118-C1137 HydrophobicContact CB-CB 4.17Å; C1121-C1137 VanDerWaalsContact SG-SG 3.64Å; H1123-C1137 HydrophobicContact CB-CB 4.36Å; C1137-E1139 PolarHBondContact O-N 2.89Å; C1137-H1140 PolarHBondContact O-N 2.86Å; C1137-H1140 VanDerWaalsContact O-N 3.14Å; C1137-H1140 PolarHBondContact SG-ND1 2.99Å; C1137-A1141 PolarHBondContact O-N 2.92Å
1138E86.4Confident85.7Confident91 Ų9147 Ų4743%0.42523%0.234SC..Hα-helixtrans-57-42.2-175-159.1158.214300113.9N1126 H1140 A1141 N1142N1126-E1138 PolarHBondContact ND2-OE2 3.33Å; N1126-E1138 PolarHBondContact OD1-N 2.88Å; N1126-E1138 VanDerWaalsContact OD1-N 3.1Å; E1138-H1140 PolarHBondContact O-N 3Å; E1138-A1141 PolarHBondContact O-N 3.41Å; E1138-N1142 PolarHBondContact O-N 3.43Å; E1138-N1142 PolarHBondContact O-ND2 2.64Å
1139E85.9Confident85.4Confident130 Ų13046.2 Ų46.261%0.60723%0.229SC*.Hα-helixtrans-58.2-47.8175.7-62.1176.4133.200111.6C1137 N1142 H1143C1137-E1139 PolarHBondContact O-N 2.89Å; E1139-N1142 PolarHBondContact O-N 2.98Å; E1139-H1143 PolarHBondContact O-N 3.49Å
1140H87.7Confident85Confident36 Ų3650.6 Ų50.617%0.16726%0.26CS..Hα-helixtrans-76.4-24.7-179.4-72.2104.1000113.4L1120 C1121 Y1136 C1137 E1138 H1143 C1145L1120-H1140 HydrophobicContact CD1-CB 4.14Å; L1120-H1140 VanDerWaalsContact CD1-CD2 3.41Å; L1120-H1140 WeakPolarHBondContact CD1-CD2 3.44Å; C1121-H1140 VanDerWaalsContact SG-CE1 3.59Å; C1121-H1140 PolarHBondContact SG-ND1 2.95Å; Y1136-H1140 HydrophobicContact CD1-CB 4.15Å; C1137-H1140 PolarHBondContact O-N 2.86Å; C1137-H1140 VanDerWaalsContact O-N 3.14Å; C1137-H1140 PolarHBondContact SG-ND1 2.99Å; E1138-H1140 PolarHBondContact O-N 3Å; H1140-H1143 AromaticContact CD2-ND1 3.94Å; H1140-H1143 PolarHBondContact O-N 3.18Å; H1140-C1145 WeakPolarHBondContact O-CB 3.38Å; H1140-C1145 PolarHBondContact O-SG 3.48Å
1141A84.1Confident84.6Confident9 Ų952.4 Ų52.47%0.07427%0.274CS..Hα-helixtrans-67.4-39.4169.800000111.7H1127 C1137 E1138 H1143 N1144 I1146H1127-A1141 HydrophobicContact CB-CB 3.92Å; C1137-A1141 PolarHBondContact O-N 2.92Å; E1138-A1141 PolarHBondContact O-N 3.41Å; A1141-H1143 PolarHBondContact O-N 3.48Å; A1141-N1144 PolarHBondContact O-N 3.26Å; A1141-I1146 HydrophobicContact CB-CG2 3.71Å
1142N82.3Confident85Confident120 Ų12051 Ų5164%0.64227%0.269SS*.THydrogen-bonded Turntrans-66-13.3173-69.6-41.5000113.5E1138 E1139 N1144E1138-N1142 PolarHBondContact O-N 3.43Å; E1138-N1142 PolarHBondContact O-ND2 2.64Å; E1139-N1142 PolarHBondContact O-N 2.98Å; N1142-N1144 VanDerWaalsContact C-N 3.32Å
1143H83.4Confident84.7Confident124 Ų12452 Ų5257%0.57428%0.276SS*.THydrogen-bonded Turntrans-90.218.7173.7-61.2164.5000113.8E1139 H1140 A1141 C1145E1139-H1143 PolarHBondContact O-N 3.49Å; H1140-H1143 AromaticContact CD2-ND1 3.94Å; H1140-H1143 PolarHBondContact O-N 3.18Å; A1141-H1143 PolarHBondContact O-N 3.48Å; H1143-C1145 PolarHBondContact O-N 3.43Å
1144N76.7Confident84.3Confident145 Ų14556.9 Ų56.978%0.77530%0.302SS*.THydrogen-bonded Turntrans61.713.2-179.5-62.7-36.7000115.9A1141 N1142 I1146A1141-N1144 PolarHBondContact O-N 3.26Å; N1142-N1144 VanDerWaalsContact C-N 3.32Å; N1144-I1146 PolarHBondContact O-N 3.23Å
1145C80.1Confident83.8Confident25 Ų2562 Ų6217%0.16932%0.319CS..SBendtrans-65.2-20.2174.2-55.80000112.7L1120 Y1136 H1140 H1143 C1179 S1180L1120-C1145 HydrophobicContact CD1-CB 4.41Å; L1120-C1145 VanDerWaalsContact CD1-SG 3.59Å; Y1136-C1145 HydrophobicContact CD1-CB 3.72Å; Y1136-C1145 HydrophobicContact CE1-CB 3.56Å; Y1136-C1145 HydrophobicContact CE2-CB 4.38Å; Y1136-C1145 HydrophobicContact CG-CB 4.21Å; H1140-C1145 WeakPolarHBondContact O-CB 3.38Å; H1140-C1145 PolarHBondContact O-SG 3.48Å; H1143-C1145 PolarHBondContact O-N 3.43Å; C1145-C1179 WeakPolarHBondContact O-CA 3.19Å; C1145-S1180 PolarHBondContact O-N 2.91Å
1146I86.4Confident83.5Confident5 Ų564.1 Ų64.13%0.02633%0.327CS..EExtended strand (participates in β ladder)trans-147.2142.6176.5-159.5170.8000110H1127 C1129 Y1136 A1141 N1144 W1177 I1178 C1179H1127-I1146 HydrophobicContact CB-CD1 4.34Å; H1127-I1146 HydrophobicContact CB-CG2 3.75Å; C1129-I1146 HydrophobicContact CB-CD1 4.19Å; Y1136-I1146 HydrophobicContact CD2-CB 3.57Å; Y1136-I1146 HydrophobicContact CD2-CD1 3.81Å; Y1136-I1146 HydrophobicContact CD2-CG1 4.19Å; Y1136-I1146 HydrophobicContact CD2-CG2 3.81Å; Y1136-I1146 HydrophobicContact CE2-CB 3.83Å; Y1136-I1146 HydrophobicContact CE2-CD1 4.12Å; Y1136-I1146 HydrophobicContact CE2-CG1 4.31Å; Y1136-I1146 HydrophobicContact CG-CB 4.49Å; Y1136-I1146 HydrophobicContact CG-CG2 4.39Å; A1141-I1146 HydrophobicContact CB-CG2 3.71Å; N1144-I1146 PolarHBondContact O-N 3.23Å; I1146-W1177 HydrophobicContact CD1-CB 3.51Å; I1146-W1177 HydrophobicContact CD1-CG 4.43Å; I1146-W1177 HydrophobicContact CG1-CB 3.86Å; I1146-W1177 HydrophobicContact CG1-CE3 4.49Å; I1146-W1177 HydrophobicContact CG2-CE3 4.25Å; I1146-I1178 WeakPolarHBondContact CG1-O 3.42Å; I1146-C1179 HydrophobicContact CG1-CB 4.43Å
1147Q87.7Confident83Confident97 Ų9769.4 Ų69.445%0.45335%0.35SS..EExtended strand (participates in β ladder)trans-129.8171.3-179.964.4-178-26.300110.6W1177 I1178Q1147-W1177 CarbonylContact O-C 3.5Å; Q1147-W1177 WeakPolarHBondContact O-CA 3.33Å; Q1147-I1178 HydrophobicContact CG-CG2 3.58Å; Q1147-I1178 PolarHBondContact N-O 2.91Å; Q1147-I1178 PolarHBondContact O-N 3.39Å
1148V86.5Confident82.3Confident24 Ų2474.6 Ų74.615%0.14538%0.377CS..EExtended strand (participates in β ladder)trans-79.5134.6173.8173.30000109.9D1152 W1156 V1175 W1177V1148-D1152 HydrophobicContact CG1-CB 4Å; V1148-W1156 HydrophobicContact CB-CG 4.43Å; V1148-W1156 HydrophobicContact CG1-CB 3.98Å; V1148-W1156 HydrophobicContact CG1-CG 4.38Å; V1148-W1156 HydrophobicContact CG2-CB 4.2Å; V1148-W1156 HydrophobicContact CG2-CD2 4.05Å; V1148-W1156 HydrophobicContact CG2-CG 3.71Å; V1148-V1175 HydrophobicContact CB-CG1 4.18Å; V1148-V1175 HydrophobicContact CG1-CG1 3.52Å; V1148-V1175 HydrophobicContact CG2-CG1 3.68Å; V1148-W1177 HydrophobicContact CG2-CD2 4.22Å; V1148-W1177 HydrophobicContact CG2-CE3 3.84Å; V1148-W1177 HydrophobicContact CG2-CH2 3.62Å; V1148-W1177 HydrophobicContact CG2-CZ2 4.01Å; V1148-W1177 HydrophobicContact CG2-CZ3 3.53Å
1149D83.5Confident81.6Confident4 Ų471.3 Ų71.32%0.02137%0.365CS..  trans-60.4144.7175.5-167.4-77.7000110.8W1130 R1131 L1151 D1152 S1153 R1176 I1178W1130-D1149 PolarHBondContact NE1-OD2 3.39Å; R1131-D1149 IonicContact CZ-OD2 3.43Å; R1131-D1149 IonicContact NE-OD2 3.13Å; R1131-D1149 IonicContact NH2-OD2 3.23Å; R1131-D1149 PolarHBondContact NH2-OD2 2.92Å; D1149-L1151 PolarHBondContact O-N 2.86Å; D1149-L1151 WeakPolarHBondContact OD1-CB 3.43Å; D1149-L1151 WeakPolarHBondContact OD1-CG 3.32Å; D1149-L1151 PolarHBondContact OD1-N 3.27Å; D1149-L1151 VanDerWaalsContact OD1-N 3.09Å; D1149-D1152 PolarHBondContact O-N 2.9Å; D1149-S1153 PolarHBondContact O-N 2.85Å; D1149-S1153 VanDerWaalsContact O-N 3.13Å; D1149-R1176 HydrophobicContact CB-CB 3.79Å; D1149-R1176 WeakPolarHBondContact CB-O 3.46Å; D1149-R1176 PolarHBondContact N-O 3.43Å; D1149-I1178 HydrophobicContact CB-CG2 4.33Å
1150S81.8Confident80.8Confident93 Ų9371.5 Ų71.565%0.6536%0.364SS*.G310 helixtrans-53.4-33.8-177.754.30000112.4D1152 S1153S1150-D1152 VanDerWaalsContact C-N 3.33Å; S1150-D1152 PolarHBondContact O-N 3.34Å; S1150-S1153 WeakPolarHBondContact O-CB 3.39Å; S1150-S1153 PolarHBondContact O-N 3.31Å; S1150-S1153 PolarHBondContact O-OG 2.95Å
1151L75.7Confident79.8Confident96 Ų9674 Ų7450%0.50339%0.385SS..G310 helixtrans-71.4-16.5-179-59.8173000115D1149 R1176D1149-L1151 PolarHBondContact O-N 2.86Å; D1149-L1151 WeakPolarHBondContact OD1-CB 3.43Å; D1149-L1151 WeakPolarHBondContact OD1-CG 3.32Å; D1149-L1151 PolarHBondContact OD1-N 3.27Å; D1149-L1151 VanDerWaalsContact OD1-N 3.09Å; L1151-R1176 PolarHBondContact O-NH2 3.42Å; L1151-R1176 VanDerWaalsContact O-NH2 3.12Å
1152D82.6Confident78.5Confident9 Ų977.5 Ų77.55%0.04841%0.409CS..G310 helixtrans-114.22.1171.1-79.4-35.8000112.9V1148 D1149 S1150 D1154 R1155 W1156 V1175 R1176V1148-D1152 HydrophobicContact CG1-CB 4Å; D1149-D1152 PolarHBondContact O-N 2.9Å; S1150-D1152 VanDerWaalsContact C-N 3.33Å; S1150-D1152 PolarHBondContact O-N 3.34Å; D1152-D1154 VanDerWaalsContact C-N 3.34Å; D1152-D1154 PolarHBondContact O-N 3.46Å; D1152-R1155 WeakPolarHBondContact O-CB 3.34Å; D1152-R1155 PolarHBondContact O-N 2.9Å; D1152-R1155 IonicContact OD1-NH1 3.03Å; D1152-W1156 PolarHBondContact O-N 2.95Å; D1152-V1175 HydrophobicContact CB-CG1 4Å; D1152-R1176 IonicContact OD1-CZ 3.25Å; D1152-R1176 IonicContact OD1-NE 2.66Å; D1152-R1176 IonicContact OD1-NH2 2.7Å; D1152-R1176 PolarHBondContact OD1-NH2 3.01Å; D1152-R1176 VanDerWaalsContact OD2-CB 3.28Å; D1152-R1176 WeakPolarHBondContact OD2-CB 3.26Å; D1152-R1176 WeakPolarHBondContact OD2-CG 3.4Å; D1152-R1176 IonicContact OD2-CZ 2.66Å; D1152-R1176 PolarHBondContact OD2-N 2.58Å; D1152-R1176 IonicContact OD2-NE 2.7Å; D1152-R1176 PolarHBondContact OD2-NE 3.18Å; D1152-R1176 IonicContact OD2-NH2 3.48Å; D1152-R1176 PolarHBondContact OD2-NH2 3.41Å
1153S80.1Confident76.9Confident34 Ų3474.5 Ų74.524%0.23839%0.393CS..Hα-helixtrans-57.7-39.9-171.366.70000113.9D1149 S1150 K1157D1149-S1153 PolarHBondContact O-N 2.85Å; D1149-S1153 VanDerWaalsContact O-N 3.13Å; S1150-S1153 WeakPolarHBondContact O-CB 3.39Å; S1150-S1153 PolarHBondContact O-N 3.31Å; S1150-S1153 PolarHBondContact O-OG 2.95Å; S1153-K1157 WeakPolarHBondContact O-CE 3.49Å; S1153-K1157 VanDerWaalsContact O-CG 3.26Å; S1153-K1157 WeakPolarHBondContact O-CG 3.17Å; S1153-K1157 PolarHBondContact O-N 3.23Å
1154D78.6Confident75.1Confident109 Ų10975.8 Ų75.858%0.58340%0.404SS*.Hα-helixtrans-76.1-33.3176.2-69.6-36.3000113.2D1152 W1156 K1157 L1158D1152-D1154 VanDerWaalsContact C-N 3.34Å; D1152-D1154 PolarHBondContact O-N 3.46Å; D1154-W1156 VanDerWaalsContact C-N 3.33Å; D1154-K1157 PolarHBondContact O-N 3.33Å; D1154-K1157 WeakPolarHBondContact OD1-CD 3.38Å; D1154-K1157 WeakPolarHBondContact OD1-CE 3.39Å; D1154-K1157 IonicContact OD1-NZ 2.66Å; D1154-K1157 PolarHBondContact OD1-NZ 3.36Å; D1154-L1158 WeakPolarHBondContact O-CB 3.33Å; D1154-L1158 PolarHBondContact O-N 2.86Å
1155R79.2Confident73.7Confident133 Ų13378.6 Ų78.650%0.50241%0.412SS..Hα-helixtrans-65.4-38.8174-174.6175.6173-138-6.5111.2D1152 A1159 S1174D1152-R1155 WeakPolarHBondContact O-CB 3.34Å; D1152-R1155 PolarHBondContact O-N 2.9Å; D1152-R1155 IonicContact OD1-NH1 3.03Å; R1155-A1159 WeakPolarHBondContact O-CB 3.39Å; R1155-A1159 PolarHBondContact O-N 3.19Å; R1155-S1174 PolarHBondContact NH1-O 2.88Å; R1155-S1174 PolarHBondContact NH2-O 3.33Å
1156W83.1Confident72.1Confident44 Ų4482.6 Ų82.617%0.16744%0.436CS..Hα-helixtrans-68.7-42.9173.3177.6-119.5000112.6V1148 D1152 D1154 L1158 A1159 K1160 T1167 I1171 V1175 W1177V1148-W1156 HydrophobicContact CB-CG 4.43Å; V1148-W1156 HydrophobicContact CG1-CB 3.98Å; V1148-W1156 HydrophobicContact CG1-CG 4.38Å; V1148-W1156 HydrophobicContact CG2-CB 4.2Å; V1148-W1156 HydrophobicContact CG2-CD2 4.05Å; V1148-W1156 HydrophobicContact CG2-CG 3.71Å; D1152-W1156 PolarHBondContact O-N 2.95Å; D1154-W1156 VanDerWaalsContact C-N 3.33Å; W1156-L1158 VanDerWaalsContact C-N 3.33Å; W1156-L1158 PolarHBondContact O-N 2.94Å; W1156-A1159 PolarHBondContact O-N 2.91Å; W1156-K1160 HydrophobicContact CZ2-CD 4.43Å; W1156-K1160 VanDerWaalsContact O-CB 3.29Å; W1156-K1160 WeakPolarHBondContact O-CB 3.34Å; W1156-K1160 PolarHBondContact O-N 2.89Å; W1156-T1167 HydrophobicContact CH2-CG2 4.14Å; W1156-I1171 HydrophobicContact CE3-CG2 4.27Å; W1156-I1171 HydrophobicContact CZ3-CG2 4.07Å; W1156-V1175 HydrophobicContact CE3-CG2 4.12Å; W1156-W1177 HydrophobicContact CH2-CH2 4.04Å; W1156-W1177 AromaticContact CH2-CZ2 3.96Å; W1156-W1177 HydrophobicContact CH2-CZ2 3.96Å; W1156-W1177 AromaticContact CZ2-CH2 3.71Å; W1156-W1177 HydrophobicContact CZ2-CH2 3.71Å; W1156-W1177 HydrophobicContact CZ2-CZ2 4.09Å; W1156-W1177 HydrophobicContact CZ3-CZ2 4.26Å
1157K81.1Confident70.7Confident120 Ų12085.1 Ų85.152%0.52245%0.452SS..Hα-helixtrans-55.2-49.6172-71.5165.5-149.7162.60110.8S1153 D1154 A1159 K1160 S1161S1153-K1157 WeakPolarHBondContact O-CE 3.49Å; S1153-K1157 VanDerWaalsContact O-CG 3.26Å; S1153-K1157 WeakPolarHBondContact O-CG 3.17Å; S1153-K1157 PolarHBondContact O-N 3.23Å; D1154-K1157 PolarHBondContact O-N 3.33Å; D1154-K1157 WeakPolarHBondContact OD1-CD 3.38Å; D1154-K1157 WeakPolarHBondContact OD1-CE 3.39Å; D1154-K1157 IonicContact OD1-NZ 2.66Å; D1154-K1157 PolarHBondContact OD1-NZ 3.36Å; K1157-A1159 PolarHBondContact O-N 3.44Å; K1157-K1160 PolarHBondContact O-N 3.07Å; K1157-S1161 WeakPolarHBondContact O-CB 3.47Å; K1157-S1161 PolarHBondContact O-N 2.95Å; K1157-S1161 PolarHBondContact O-OG 3.29Å
1158L75.7Confident69.4Low118 Ų11883.9 Ų83.962%0.61845%0.448SS*.Hα-helixtrans-64.2-39.2-178.9-171.468.7000112.4D1154 W1156 S1161 S1162D1154-L1158 WeakPolarHBondContact O-CB 3.33Å; D1154-L1158 PolarHBondContact O-N 2.86Å; W1156-L1158 VanDerWaalsContact C-N 3.33Å; W1156-L1158 PolarHBondContact O-N 2.94Å; L1158-S1161 WeakPolarHBondContact CA-OG 3.18Å; L1158-S1161 PolarHBondContact O-OG 3.1Å; L1158-S1162 WeakPolarHBondContact O-CB 3.23Å; L1158-S1162 PolarHBondContact O-N 2.83Å; L1158-S1162 PolarHBondContact O-OG 3.15Å
1159A71.3Confident68.2Low22 Ų2286.7 Ų86.718%0.18247%0.467CS..Hα-helixtrans-67-45.4174.500000111.7R1155 W1156 K1157 S1161 S1162 L1163 I1171R1155-A1159 WeakPolarHBondContact O-CB 3.39Å; R1155-A1159 PolarHBondContact O-N 3.19Å; W1156-A1159 PolarHBondContact O-N 2.91Å; K1157-A1159 PolarHBondContact O-N 3.44Å; A1159-S1161 VanDerWaalsContact C-N 3.3Å; A1159-S1161 PolarHBondContact O-N 3.46Å; A1159-S1162 PolarHBondContact O-N 3.23Å; A1159-L1163 VanDerWaalsContact O-CD1 3.29Å; A1159-L1163 WeakPolarHBondContact O-CD1 3.34Å; A1159-L1163 PolarHBondContact O-N 3.06Å; A1159-I1171 HydrophobicContact CB-CD1 4.47Å; A1159-I1171 HydrophobicContact CB-CG2 3.66Å
1160K69.7Low67.3Low135 Ų13590.7 Ų90.759%0.58750%0.495SS*.Hα-helixtrans-69-24.5179.7-167.3165.5-176.4171.10113.2W1156 K1157 S1162W1156-K1160 HydrophobicContact CZ2-CD 4.43Å; W1156-K1160 VanDerWaalsContact O-CB 3.29Å; W1156-K1160 WeakPolarHBondContact O-CB 3.34Å; W1156-K1160 PolarHBondContact O-N 2.89Å; K1157-K1160 PolarHBondContact O-N 3.07Å; K1160-S1162 VanDerWaalsContact C-N 3.35Å
1161S65.4Low66.7Low88 Ų8888 Ų8862%0.61547%0.473SS*.THydrogen-bonded Turntrans-82.4-9169.765.20000114.2K1157 L1158 A1159K1157-S1161 WeakPolarHBondContact O-CB 3.47Å; K1157-S1161 PolarHBondContact O-N 2.95Å; K1157-S1161 PolarHBondContact O-OG 3.29Å; L1158-S1161 WeakPolarHBondContact CA-OG 3.18Å; L1158-S1161 PolarHBondContact O-OG 3.1Å; A1159-S1161 VanDerWaalsContact C-N 3.3Å; A1159-S1161 PolarHBondContact O-N 3.46Å
1162S57.1Low66.6Low82 Ų8283.6 Ų83.657%0.57345%0.45SS*.THydrogen-bonded Turntrans-108.3-4.7-175.4-56.90000113.8L1158 A1159 K1160L1158-S1162 WeakPolarHBondContact O-CB 3.23Å; L1158-S1162 PolarHBondContact O-N 2.83Å; L1158-S1162 PolarHBondContact O-OG 3.15Å; A1159-S1162 PolarHBondContact O-N 3.23Å; K1160-S1162 VanDerWaalsContact C-N 3.35Å
1163L50.1Low66.1Low58 Ų5888.8 Ų88.830%0.30447%0.473SS..SBendtrans-124.1117.6176.2-77.184.9000110.2A1159 E1165 V1166 N1168 I1171A1159-L1163 VanDerWaalsContact O-CD1 3.29Å; A1159-L1163 WeakPolarHBondContact O-CD1 3.34Å; A1159-L1163 PolarHBondContact O-N 3.06Å; L1163-E1165 PolarHBondContact O-N 3.02Å; L1163-V1166 VanDerWaalsContact CD2-O 3.31Å; L1163-V1166 WeakPolarHBondContact CD2-O 3.5Å; L1163-N1168 HydrophobicContact CD2-CB 3.68Å; L1163-I1171 HydrophobicContact CD1-CD1 3.38Å; L1163-I1171 HydrophobicContact CD2-CD1 3.64Å; L1163-I1171 HydrophobicContact CG-CD1 4.2Å
1164N44.6Very low65.7Low151 Ų15189.4 Ų89.481%0.80748%0.477SS*.SBendtrans-68.9113.7170.1-67.3-12.5000109.4V1166N1164-V1166 PolarHBondContact O-N 3.4Å
1165E48Very low65.7Low203 Ų20384.8 Ų84.895%0.94945%0.452SS*.SBendtrans59-8.4160.5-56.9-172.9144.800119.1L1163L1163-E1165 PolarHBondContact O-N 3.02Å
1166V46.9Very low65.9Low110 Ų11082.5 Ų82.567%0.66744%0.444SS*.  trans-123.7104.4175.7-174.60000110.6L1163 N1164 N1168L1163-V1166 VanDerWaalsContact CD2-O 3.31Å; L1163-V1166 WeakPolarHBondContact CD2-O 3.5Å; N1164-V1166 PolarHBondContact O-N 3.4Å; V1166-N1168 PolarHBondContact O-N 2.77Å
1167T55.1Low66.1Low58 Ų5881.2 Ų81.236%0.35644%0.439SS..  trans-70.196.7172.734.50000110.8W1156W1156-T1167 HydrophobicContact CH2-CG2 4.14Å
1168N60.5Low66.4Low71 Ų7176 Ų7638%0.3842%0.417SS..  trans-51.2123.8175.6-179.6-27.9000110.8L1163 V1166 S1170 I1171 V1172L1163-N1168 HydrophobicContact CD2-CB 3.68Å; V1166-N1168 PolarHBondContact O-N 2.77Å; N1168-S1170 PolarHBondContact O-N 2.82Å; N1168-S1170 VanDerWaalsContact O-N 3.11Å; N1168-S1170 WeakPolarHBondContact OD1-CB 3.48Å; N1168-S1170 PolarHBondContact OD1-N 2.83Å; N1168-S1170 PolarHBondContact OD1-OG 2.93Å; N1168-I1171 HydrophobicContact CB-CD1 4Å; N1168-I1171 HydrophobicContact CB-CG1 4.12Å; N1168-I1171 WeakPolarHBondContact O-CB 3.4Å; N1168-I1171 PolarHBondContact O-N 2.96Å; N1168-V1172 PolarHBondContact O-N 3.03Å
1169P62.7Low67Low83 Ų8370.4 Ų70.454%0.53939%0.388SS..Hα-helixtrans-54.2-33.8-177-29.435.8000114.4I1171 V1172 F1173P1169-I1171 PolarHBondContact O-N 2.86Å; P1169-V1172 PolarHBondContact O-N 3.18Å; P1169-V1172 VanDerWaalsContact O-N 3.13Å; P1169-F1173 HydrophobicContact CB-CE2 4.36Å; P1169-F1173 WeakPolarHBondContact O-CD2 3.43Å; P1169-F1173 PolarHBondContact O-N 3.42Å
1170S63.8Low67.6Low88 Ų8872 Ų7262%0.61540%0.397SS*.Hα-helixtrans-61.9-25.3176.7-57.10000113N1168 S1174N1168-S1170 PolarHBondContact O-N 2.82Å; N1168-S1170 VanDerWaalsContact O-N 3.11Å; N1168-S1170 WeakPolarHBondContact OD1-CB 3.48Å; N1168-S1170 PolarHBondContact OD1-N 2.83Å; N1168-S1170 PolarHBondContact OD1-OG 2.93Å; S1170-S1174 WeakPolarHBondContact O-CB 3.39Å; S1170-S1174 PolarHBondContact O-N 3.44Å
1171I70Confident67.8Low35 Ų3570.5 Ų70.518%0.17940%0.396CS..Hα-helixtrans-77.9-44.7174.6-59.7178.6000109.9W1156 A1159 L1163 N1168 P1169 F1173 S1174W1156-I1171 HydrophobicContact CE3-CG2 4.27Å; W1156-I1171 HydrophobicContact CZ3-CG2 4.07Å; A1159-I1171 HydrophobicContact CB-CD1 4.47Å; A1159-I1171 HydrophobicContact CB-CG2 3.66Å; L1163-I1171 HydrophobicContact CD1-CD1 3.38Å; L1163-I1171 HydrophobicContact CD2-CD1 3.64Å; L1163-I1171 HydrophobicContact CG-CD1 4.2Å; N1168-I1171 HydrophobicContact CB-CD1 4Å; N1168-I1171 HydrophobicContact CB-CG1 4.12Å; N1168-I1171 WeakPolarHBondContact O-CB 3.4Å; N1168-I1171 PolarHBondContact O-N 2.96Å; P1169-I1171 PolarHBondContact O-N 2.86Å; I1171-F1173 VanDerWaalsContact C-N 3.31Å; I1171-F1173 PolarHBondContact O-N 3.01Å; I1171-S1174 WeakPolarHBondContact CA-OG 3.46Å; I1171-S1174 WeakPolarHBondContact O-CB 3.28Å; I1171-S1174 PolarHBondContact O-N 3.45Å; I1171-S1174 PolarHBondContact O-OG 3.13Å
1172V73.9Confident68.2Low4 Ų467.3 Ų67.32%0.02437%0.371CS..Hα-helixtrans-58.1-43.7178.4-1760000110.9N1126 N1168 P1169 S1174 W1177N1126-V1172 WeakPolarHBondContact O-CG1 3.39Å; N1168-V1172 PolarHBondContact O-N 3.03Å; P1169-V1172 PolarHBondContact O-N 3.18Å; P1169-V1172 VanDerWaalsContact O-N 3.13Å; V1172-S1174 VanDerWaalsContact C-N 3.27Å; V1172-S1174 PolarHBondContact O-N 2.9Å; V1172-W1177 HydrophobicContact CG1-CZ2 4.08Å; V1172-W1177 PolarHBondContact O-NE1 3.02Å
1173F71.2Confident68.5Low119 Ų11968.1 Ų68.152%0.52237%0.372SS..THydrogen-bonded Turntrans-73.3-11.5174.5-67.5-60.1000114.8N1126 L1128 P1169 I1171N1126-F1173 HydrophobicContact CB-CZ 4.21Å; L1128-F1173 HydrophobicContact CD1-CE1 4.32Å; P1169-F1173 HydrophobicContact CB-CE2 4.36Å; P1169-F1173 WeakPolarHBondContact O-CD2 3.43Å; P1169-F1173 PolarHBondContact O-N 3.42Å; I1171-F1173 VanDerWaalsContact C-N 3.31Å; I1171-F1173 PolarHBondContact O-N 3.01Å
1174S71.7Confident68.8Low46 Ų4667.9 Ų67.932%0.32238%0.383SS..THydrogen-bonded Turntrans-90.7-3.9-18078.50000114.3R1155 S1170 I1171 V1172R1155-S1174 PolarHBondContact NH1-O 2.88Å; R1155-S1174 PolarHBondContact NH2-O 3.33Å; S1170-S1174 WeakPolarHBondContact O-CB 3.39Å; S1170-S1174 PolarHBondContact O-N 3.44Å; I1171-S1174 WeakPolarHBondContact CA-OG 3.46Å; I1171-S1174 WeakPolarHBondContact O-CB 3.28Å; I1171-S1174 PolarHBondContact O-N 3.45Å; I1171-S1174 PolarHBondContact O-OG 3.13Å; V1172-S1174 VanDerWaalsContact C-N 3.27Å; V1172-S1174 PolarHBondContact O-N 2.9Å
1175V77.6Confident69.3Low12 Ų1261.9 Ų61.97%0.07335%0.351CS..SBendtrans-114.3137.3-172.5168.60000110.1V1148 D1152 W1156 W1177V1148-V1175 HydrophobicContact CB-CG1 4.18Å; V1148-V1175 HydrophobicContact CG1-CG1 3.52Å; V1148-V1175 HydrophobicContact CG2-CG1 3.68Å; D1152-V1175 HydrophobicContact CB-CG1 4Å; W1156-V1175 HydrophobicContact CE3-CG2 4.12Å; V1175-W1177 PolarHBondContact O-N 3.35Å
1176R84.3Confident69.4Low85 Ų8559 Ų5932%0.32134%0.336SS..  trans-71.5117.3172.1-78.2165.7-72179.30.3110.5W1130 D1149 L1151 D1152W1130-R1176 HydrophobicContact CB-CG 4.43Å; W1130-R1176 HydrophobicContact CD2-CG 4.27Å; W1130-R1176 HydrophobicContact CG-CB 4.11Å; W1130-R1176 HydrophobicContact CG-CG 4.04Å; D1149-R1176 HydrophobicContact CB-CB 3.79Å; D1149-R1176 WeakPolarHBondContact CB-O 3.46Å; D1149-R1176 PolarHBondContact N-O 3.43Å; L1151-R1176 PolarHBondContact O-NH2 3.42Å; L1151-R1176 VanDerWaalsContact O-NH2 3.12Å; D1152-R1176 IonicContact OD1-CZ 3.25Å; D1152-R1176 IonicContact OD1-NE 2.66Å; D1152-R1176 IonicContact OD1-NH2 2.7Å; D1152-R1176 PolarHBondContact OD1-NH2 3.01Å; D1152-R1176 VanDerWaalsContact OD2-CB 3.28Å; D1152-R1176 WeakPolarHBondContact OD2-CB 3.26Å; D1152-R1176 WeakPolarHBondContact OD2-CG 3.4Å; D1152-R1176 IonicContact OD2-CZ 2.66Å; D1152-R1176 PolarHBondContact OD2-N 2.58Å; D1152-R1176 IonicContact OD2-NE 2.7Å; D1152-R1176 PolarHBondContact OD2-NE 3.18Å; D1152-R1176 IonicContact OD2-NH2 3.48Å; D1152-R1176 PolarHBondContact OD2-NH2 3.41Å
1177W88.1Confident69.2Low17 Ų1754.8 Ų54.86%0.06431%0.309CS..EExtended strand (participates in β ladder)trans-102.4140.9174.9-6492000111.1H1127 C1129 W1130 I1146 Q1147 V1148 W1156 V1172 V1175H1127-W1177 HydrophobicContact CB-CD2 4.48Å; H1127-W1177 AromaticContact CD2-CD2 3.81Å; H1127-W1177 AromaticContact CD2-CE2 3.6Å; H1127-W1177 AromaticContact CD2-CE3 3.8Å; H1127-W1177 AromaticContact CD2-CH2 3.43Å; H1127-W1177 VanDerWaalsContact CD2-CH2 3.43Å; H1127-W1177 WeakPolarHBondContact CD2-CH2 3.4Å; H1127-W1177 AromaticContact CD2-CZ2 3.43Å; H1127-W1177 VanDerWaalsContact CD2-CZ2 3.43Å; H1127-W1177 WeakPolarHBondContact CD2-CZ2 3.32Å; H1127-W1177 AromaticContact CD2-CZ3 3.62Å; H1127-W1177 AromaticContact NE2-CH2 3.72Å; H1127-W1177 AromaticContact NE2-CZ2 3.76Å; C1129-W1177 CarbonylContact C-O 3.18Å; C1129-W1177 VanDerWaalsContact CA-O 3.31Å; C1129-W1177 WeakPolarHBondContact CA-O 3.06Å; W1130-W1177 VanDerWaalsContact CD1-O 3.25Å; W1130-W1177 PolarHBondContact N-O 2.6Å; I1146-W1177 HydrophobicContact CD1-CB 3.51Å; I1146-W1177 HydrophobicContact CD1-CG 4.43Å; I1146-W1177 HydrophobicContact CG1-CB 3.86Å; I1146-W1177 HydrophobicContact CG1-CE3 4.49Å; I1146-W1177 HydrophobicContact CG2-CE3 4.25Å; Q1147-W1177 CarbonylContact O-C 3.5Å; Q1147-W1177 WeakPolarHBondContact O-CA 3.33Å; V1148-W1177 HydrophobicContact CG2-CD2 4.22Å; V1148-W1177 HydrophobicContact CG2-CE3 3.84Å; V1148-W1177 HydrophobicContact CG2-CH2 3.62Å; V1148-W1177 HydrophobicContact CG2-CZ2 4.01Å; V1148-W1177 HydrophobicContact CG2-CZ3 3.53Å; W1156-W1177 HydrophobicContact CH2-CH2 4.04Å; W1156-W1177 AromaticContact CH2-CZ2 3.96Å; W1156-W1177 HydrophobicContact CH2-CZ2 3.96Å; W1156-W1177 AromaticContact CZ2-CH2 3.71Å; W1156-W1177 HydrophobicContact CZ2-CH2 3.71Å; W1156-W1177 HydrophobicContact CZ2-CZ2 4.09Å; W1156-W1177 HydrophobicContact CZ3-CZ2 4.26Å; V1172-W1177 HydrophobicContact CG1-CZ2 4.08Å; V1172-W1177 PolarHBondContact O-NE1 3.02Å; V1175-W1177 PolarHBondContact O-N 3.35Å
1178I85.8Confident68.6Low12 Ų1260.6 Ų60.66%0.06233%0.326CS..EExtended strand (participates in β ladder)trans-129.4124.5-176.5-174.4176.8000109.4R1131 I1146 Q1147 D1149 H1182R1131-I1178 VanDerWaalsContact NE-CD1 3.32Å; I1146-I1178 WeakPolarHBondContact CG1-O 3.42Å; Q1147-I1178 HydrophobicContact CG-CG2 3.58Å; Q1147-I1178 PolarHBondContact N-O 2.91Å; Q1147-I1178 PolarHBondContact O-N 3.39Å; D1149-I1178 HydrophobicContact CB-CG2 4.33Å; I1178-H1182 HydrophobicContact CD1-CB 3.79Å; I1178-H1182 HydrophobicContact CG1-CB 3.57Å
1179C88.5Confident67.5Low0 Ų058.3 Ų58.30%032%0.319CS..EExtended strand (participates in β ladder)trans-75.6166.7-175.864.30000113.1C1129 C1132 N1134 Y1136 C1145 I1146 D1181 H1182C1129-C1179 HydrophobicContact CB-CB 4.18Å; C1129-C1179 PolarHBondContact SG-N 3.28Å; C1129-C1179 VanDerWaalsContact SG-N 3.39Å; C1132-C1179 VanDerWaalsContact SG-SG 3.63Å; N1134-C1179 HydrophobicContact CB-CB 4.29Å; Y1136-C1179 HydrophobicContact CE2-CB 3.93Å; C1145-C1179 WeakPolarHBondContact O-CA 3.19Å; I1146-C1179 HydrophobicContact CG1-CB 4.43Å; C1179-D1181 PolarHBondContact O-N 2.91Å; C1179-H1182 PolarHBondContact O-N 2.8Å; C1179-H1182 PolarHBondContact SG-CD2 3.49Å
1180S83.6Confident66.2Low55 Ų5559.5 Ų59.539%0.38533%0.327SS..G310 helixtrans-46.7-40.6171.845.10000113.1C1145 H1182 V1183C1145-S1180 PolarHBondContact O-N 2.91Å; S1180-H1182 PolarHBondContact O-N 3.42Å; S1180-V1183 WeakPolarHBondContact O-CB 3.43Å; S1180-V1183 VanDerWaalsContact O-CG2 3.3Å; S1180-V1183 WeakPolarHBondContact O-CG2 3.47Å; S1180-V1183 PolarHBondContact O-N 3.01Å
1181D75.9Confident64.8Low103 Ų10361.7 Ų61.755%0.55133%0.332SS*.G310 helixtrans-69.4-2-175-46.21.6000112.8N1134 C1179N1134-D1181 PolarHBondContact ND2-OD2 3.03Å; C1179-D1181 PolarHBondContact O-N 2.91Å
1182H72.5Confident63.4Low22 Ų2265.2 Ų65.210%0.10234%0.344CS..G310 helixtrans-125.410.6176.7-57.2-28.5000113.3C1129 R1131 C1132 I1178 C1179 S1180 G1184 L1185C1129-H1182 VanDerWaalsContact SG-CD2 3.6Å; R1131-H1182 VanDerWaalsContact CB-CD2 3.47Å; R1131-H1182 WeakPolarHBondContact CB-CD2 3.42Å; C1132-H1182 VanDerWaalsContact CB-NE2 3.33Å; C1132-H1182 WeakPolarHBondContact CB-NE2 3.25Å; C1132-H1182 PolarHBondContact SG-NE2 3.4Å; I1178-H1182 HydrophobicContact CD1-CB 3.79Å; I1178-H1182 HydrophobicContact CG1-CB 3.57Å; C1179-H1182 PolarHBondContact O-N 2.8Å; C1179-H1182 PolarHBondContact SG-CD2 3.49Å; S1180-H1182 PolarHBondContact O-N 3.42Å; H1182-G1184 PolarHBondContact O-N 3.46Å; H1182-L1185 HydrophobicContact CB-CB 4.41Å; H1182-L1185 HydrophobicContact CB-CD1 3.86Å; H1182-L1185 HydrophobicContact CB-CG 4.33Å; H1182-L1185 WeakPolarHBondContact ND1-CD1 3.22Å; H1182-L1185 PolarHBondContact O-N 3.04Å
1183V63.7Low61.7Low99 Ų9973.1 Ų73.160%0.637%0.373SS*.THydrogen-bonded Turntrans-58.6120.9168.4172.80000108.5S1180S1180-V1183 WeakPolarHBondContact O-CB 3.43Å; S1180-V1183 VanDerWaalsContact O-CG2 3.3Å; S1180-V1183 WeakPolarHBondContact O-CG2 3.47Å; S1180-V1183 PolarHBondContact O-N 3.01Å
1184G56.2Low60Low52 Ų5270.2 Ų70.254%0.53637%0.366SS..THydrogen-bonded Turntrans93.2-6.6-175.700000115.6H1182 K1186 C1197H1182-G1184 PolarHBondContact O-N 3.46Å; G1184-K1186 PolarHBondContact O-N 2.65Å; G1184-C1197 VanDerWaalsContact O-CB 3.32Å; G1184-C1197 WeakPolarHBondContact O-CB 3.33Å; G1184-C1197 PolarHBondContact O-SG 2.92Å
1185L54.5Low58.5Low26 Ų2672.8 Ų72.814%0.13638%0.38CS..  trans-88.4105.1176.9-55.9-178.4000111.3H1182 P1194 V1195 L1196H1182-L1185 HydrophobicContact CB-CB 4.41Å; H1182-L1185 HydrophobicContact CB-CD1 3.86Å; H1182-L1185 HydrophobicContact CB-CG 4.33Å; H1182-L1185 WeakPolarHBondContact ND1-CD1 3.22Å; H1182-L1185 PolarHBondContact O-N 3.04Å; L1185-P1194 HydrophobicContact CD1-CB 3.84Å; L1185-V1195 VanDerWaalsContact CD2-O 3.31Å; L1185-V1195 WeakPolarHBondContact CD2-O 3.45Å; L1185-L1196 HydrophobicContact CD2-CD2 4.01Å; L1185-L1196 HydrophobicContact CD2-CG 4.4Å
1186K50Low56.5Low143 Ų14379.3 Ų79.362%0.62241%0.413SS*.  trans-80.6134.6167.7-73.4177.4-179.4167.30110.2G1184G1184-K1186 PolarHBondContact O-N 2.65Å
1187I42.9Very low54.3Low20 Ų2078.4 Ų78.410%0.10342%0.419CS..  trans-135.4131.7178.9-55.5-159.2000110.2R1131 G1189 Y1192 P1194R1131-I1187 VanDerWaalsContact NH1-CB 3.33Å; I1187-G1189 PolarHBondContact O-N 3.08Å; I1187-Y1192 WeakPolarHBondContact CG2-O 3.44Å; I1187-P1194 HydrophobicContact CD1-CB 3.65Å; I1187-P1194 HydrophobicContact CD1-CG 3.59Å
1188Y43.3Very low51.5Low180 Ų18083.2 Ų83.271%0.70646%0.455SS*.  trans-9547.2-167.9-69.6-92.8000113.6Y1192Y1188-Y1192 WeakPolarHBondContact O-CD2 3.27Å
1189G37.9Very low49.1Very low23 Ų2388.8 Ų88.824%0.23749%0.485CS..SBendtrans122.4-169178.600000113.8I1187I1187-G1189 PolarHBondContact O-N 3.08Å
1190P34.3Very low46.3Very low109 Ų10994.6 Ų94.671%0.70853%0.526SS*.SBendtrans-75.5-26.2-177.226.7-27.8000113.7
1191D36Very low43.8Very low133 Ų13398.4 Ų98.471%0.71154%0.542SS*.SBendtrans-96.33.4-168.7-44.2-70.8000114.6
1192Y40.4Very low41.7Very low110 Ų110101.4 Ų101.443%0.43156%0.556SS.*PPolyproline II helixtrans-97.6127.3-172.7-88.3-96.7000113.7Y949 I1187 Y1188Y949-Y1192 PolarHBondContact OH-OH 3.47Å; Y949-Y1192 VanDerWaalsContact OH-OH 3.1Å; I1187-Y1192 WeakPolarHBondContact CG2-O 3.44Å; Y1188-Y1192 WeakPolarHBondContact O-CD2 3.27Å
1193R37.2Very low39.6Very low170 Ų170105.3 Ų105.364%0.64258%0.584SS**PPolyproline II helixtrans-63.5141.2169.5-159.1-179-155-159.99.1110V1195R1193-V1195 PolarHBondContact O-N 3.4Å
1194P36.2Very low37.9Very low57 Ų57107.4 Ų107.437%0.3760%0.597SS.*PPolyproline II helixtrans-61.5136.3176.9-18.227.9000112.7L1185 I1187L1185-P1194 HydrophobicContact CD1-CB 3.84Å; I1187-P1194 HydrophobicContact CD1-CB 3.65Å; I1187-P1194 HydrophobicContact CD1-CG 3.59Å
1195V40.6Very low36.8Very low101 Ų101114.2 Ų114.261%0.61261%0.612SS**  trans-117.7130.6174.1-177.70000108.8L1185 R1193 C1197L1185-V1195 VanDerWaalsContact CD2-O 3.31Å; L1185-V1195 WeakPolarHBondContact CD2-O 3.45Å; R1193-V1195 PolarHBondContact O-N 3.4Å; V1195-C1197 PolarHBondContact O-N 3.36Å
1196L33.6Very low35.4Very low149 Ų149122.8 Ų122.878%0.7865%0.648SS**  trans-65.2122.7175.5-74.7161.2000110.1L1185 S1198L1185-L1196 HydrophobicContact CD2-CD2 4.01Å; L1185-L1196 HydrophobicContact CD2-CG 4.4Å; L1196-S1198 PolarHBondContact O-N 3.16Å; L1196-S1198 VanDerWaalsContact O-N 3.09Å
1197C38.2Very low34.6Very low66 Ų66122.9 Ų122.945%0.44666%0.66SS.*  trans-74.797.5171.2-79.60000110.6G1184 V1195 D1199G1184-C1197 VanDerWaalsContact O-CB 3.32Å; G1184-C1197 WeakPolarHBondContact O-CB 3.33Å; G1184-C1197 PolarHBondContact O-SG 2.92Å; V1195-C1197 PolarHBondContact O-N 3.36Å; C1197-D1199 VanDerWaalsContact C-N 3.27Å; C1197-D1199 PolarHBondContact O-N 3.21Å
1198S29.4Very low34Very low118 Ų118126.3 Ų126.383%0.82569%0.691SS**  trans-74.774.5167.756.40000111L1196L1196-S1198 PolarHBondContact O-N 3.16Å; L1196-S1198 VanDerWaalsContact O-N 3.09Å
1199D35.8Very low33.2Very low129 Ų129122.1 Ų122.169%0.6969%0.694SS**  trans-13388.8178-100-45.8000112C1197 N1201C1197-D1199 VanDerWaalsContact C-N 3.27Å; C1197-D1199 PolarHBondContact O-N 3.21Å; D1199-N1201 PolarHBondContact O-N 2.79Å
1200S29.7Very low32.9Very low121 Ų121126.7 Ų126.785%0.84672%0.722SS**  trans-76.663.5169.945.70000111.9
1201N32Very low32.7Very low136 Ų136130.6 Ų130.673%0.72773%0.728SS**  trans-154.682.4175.3-96-54.5000114D1199D1199-N1201 PolarHBondContact O-N 2.79Å
1202I30.7Very low32.5Very low165 Ų165130.9 Ų130.985%0.84673%0.729SS**  trans-108.3111161.8-62.2-176.8000108.6T1204I1202-T1204 PolarHBondContact O-N 3.19Å
1203P29.9Very low32Very low105 Ų105130.1 Ų130.168%0.68274%0.74SS**  trans-71.7128-171.9-22.134000114.7K1205P1203-K1205 VanDerWaalsContact C-N 3.34Å; P1203-K1205 PolarHBondContact O-N 3.36Å
1204T27.3Very low31.9Very low142 Ų142127.4 Ų127.487%0.87174%0.738SS**  trans-71.779.8171.142.60000112.1I1202 K1206I1202-T1204 PolarHBondContact O-N 3.19Å; T1204-K1206 PolarHBondContact O-N 2.94Å
1205K32.3Very low31.7Very low196 Ų196132.6 Ų132.685%0.85276%0.755SS**  trans-74107.2173.7-99.1-175.9174.8177.50112P1203 V1207P1203-K1205 VanDerWaalsContact C-N 3.34Å; P1203-K1205 PolarHBondContact O-N 3.36Å; K1205-V1207 PolarHBondContact O-N 2.63Å
1206K26.6Very low31.2Very low206 Ų206135.1 Ų135.190%0.89676%0.764SS**  trans-55.9131.2165.1-65.8175.2178.2174.90110.7T1204T1204-K1206 PolarHBondContact O-N 2.94Å
1207V32Very low31Very low145 Ų145132.2 Ų132.288%0.87976%0.756SS**  trans-128.8139.8156-177.60000106.6K1205K1205-V1207 PolarHBondContact O-N 2.63Å
1208A30.2Very low30.7Very low91 Ų91134.7 Ų134.775%0.75277%0.769SS**  trans-109.2151.8-162.500000113.9
1209A27.7Very low30.8Very low93 Ų93137.7 Ų137.777%0.76977%0.77SS**  trans50.4126.9154.900000118.2
1210S31.1Very low30.5Very low118 Ų118137.1 Ų137.183%0.82577%0.771SS**  -163.8164.362.1-70.20000115.3
1211K29.4Very low30.7Very low192 Ų192141 Ų14184%0.83577%0.773SS**  trans-56.1146.4-178-52.2164.8177.8176.60115.7
1212N32.1Very low30.6Very low139 Ų139142.2 Ų142.274%0.74377%0.774SS**  161.4119.4123.6-84.7-0.9000108.8
1213S30.8Very low30.7Very low93 Ų93142 Ų14265%0.6578%0.775SS**  61.8135.180.280.80000113.2
1214D34.1Very low30.7Very low113 Ų113141.1 Ų141.160%0.60479%0.785SS**  cis-169.7145.216.4-142.74.5000111.3
1215K32.8Very low30.9Very low167 Ų167138.3 Ų138.373%0.72678%0.784SS**  trans61.4170.8151-64.9163-174.3147.80118.3
1216L30.6Very low30.8Very low154 Ų154138 Ų13881%0.80679%0.786SS**  cis-142.2-176.7-10.9-148.261.9000111.1
1217S28.7Very low31.1Very low87 Ų87133.1 Ų133.161%0.60878%0.778SS**  trans-87.4-174-166.5580000117.8
1218T30.9Very low31Very low118 Ų118133.4 Ų133.472%0.72477%0.774SS**  trans74.7148.9152.132.80000117.3
1219E32.3Very low30.8Very low181 Ų181137.5 Ų137.585%0.84678%0.783SS**  cis-150.917816.5-144.4166.2-121.400115.6
1220V28.5Very low30.9Very low117 Ų117139.3 Ų139.371%0.70978%0.784SS**  trans-77.2146.1-164170.70000116.9
1221K33.9Very low30.9Very low203 Ų203138.8 Ų138.888%0.88378%0.778SS**  trans-165.4165.1132.8-106.5156.3-167.2171.70115.4
1222Q30Very low30.5Very low161 Ų161134 Ų13475%0.75277%0.768SS**  trans-105.5150.3-157.6-58.5150.1-45.900114
1223N33.2Very low30.3Very low160 Ų160135.6 Ų135.686%0.85677%0.768SS**  169.1126.6117.3-87.7-22.5000115
1224G30.9Very low30.1Very low87 Ų87137.5 Ų137.590%0.89777%0.769SS**  trans68.9134.2142.700000121.6
1225G30.3Very low29.8Very low83 Ų83138.8 Ų138.886%0.85678%0.777SS**  trans134.1108.9163.400000114.5
1226E31.1Very low29.6Very low190 Ų190139.6 Ų139.689%0.88878%0.783SS**  trans-80.2161.8-167.9-64.3171.5107.600116.6
1227S32Very low29.7Very low104 Ų104141.2 Ų141.273%0.72779%0.786SS**  trans82.867.7147.169.40000121.2
1228N30.2Very low29.8Very low150 Ų150144.2 Ų144.280%0.80279%0.791SS**  4591121.9-58.1-4.8000119.7
1229L26.4Very low29.8Very low178 Ų178145.2 Ų145.293%0.93279%0.785SS**  trans-108.1125.3136.8-76.7166.7000107.6
1230V29.4Very low29.6Very low130 Ų130144.4 Ų144.479%0.78878%0.781SS**  trans-137.5130.3179.1-178.30000109.5
1231P30.7Very low29.8Very low108 Ų108145.8 Ų145.870%0.70179%0.79SS**  trans-126171.5-169.444.2-33.6000116.4
1232C22.6Very low29.6Very low92 Ų92143.8 Ų143.862%0.62278%0.783SS**  trans71.9174.6147.5-1500000119.5
1233F27.6Very low29.5Very low172 Ų172142.3 Ų142.375%0.75478%0.781SS**  trans73119.2175.1-47.5-71.5000115.2
1234I25.9Very low29.4Very low132 Ų132142.4 Ų142.468%0.67778%0.779SS**  cis90.3147.432.5-51.8161.4000112.9
1235N28.7Very low29.1Very low141 Ų141145.6 Ų145.675%0.75478%0.775SS**  trans94.2123.3-175.4-50.4-7.7000112.8
1236E28.3Very low29.1Very low183 Ų183147.1 Ų147.186%0.85577%0.769SS**  cis82106.939.4-66.1-163.2156.200115.3
1237E33Very low29.1Very low188 Ų188147.3 Ų147.388%0.87977%0.767SS**  trans172.4106.2150.5-99171.1-165.900105.6
1238E29.8Very low28.8Very low151 Ų151149.1 Ų149.171%0.70677%0.774SS**  91.412568.5-85.6-132.612000115.6
1239K31.6Very low28.8Very low139 Ų139148.1 Ų148.160%0.60478%0.775SS**  trans76.2130.8147.8-68.9-178.9171.692.70123
1240E26.8Very low28.8Very low164 Ų164146.6 Ų146.677%0.76677%0.768SS**  trans62.9120.4136.8-65.9165.7-146.600121.2
1241V33.5Very low28.8Very low146 Ų146146.3 Ų146.389%0.88577%0.767SS**  -167.7141.1107.41460000109.2
1242E30.3Very low28.8Very low160 Ų160150.9 Ų150.975%0.74877%0.77SS**  trans-86.1167.8179.3-54.3-174.7112.100114.2
1243N28.1Very low29.1Very low131 Ų131153 Ų15370%0.70178%0.775SS**  trans44.8115.3141.4-69.6-43.5000120.1
1244I30.4Very low29.3Very low161 Ų161150.3 Ų150.383%0.82678%0.777SS**  trans-160.8134.5131.7-102.1146.6000110.8P1246I1244-P1246 HydrophobicContact CG2-CG 4.41Å
1245I23.7Very low29.4Very low155 Ų155153.3 Ų153.380%0.79579%0.786SS**  trans-108.5118.1171.6-60.2168.6000109.3
1246P31.3Very low29.4Very low114 Ų114154.3 Ų154.374%0.7479%0.789SS**PPolyproline II helixtrans-83.3132163.6-12.530.2000111.3I1244I1244-P1246 HydrophobicContact CG2-CG 4.41Å
1247K30.5Very low29.5Very low195 Ų195150.7 Ų150.785%0.84878%0.78SS**PPolyproline II helixtrans-83.2155.5176.1-64.4170.3-177.1171.30111.1
1248T25.7Very low29.1Very low142 Ų142148.4 Ų148.487%0.87177%0.773SS**PPolyproline II helixtrans-68.5150.9169.748.30000112.1
1249P31.2Very low29.2Very low128 Ų128149.1 Ų149.183%0.83178%0.78SS**  trans-114.6145.3149.733.3-23.5000111.8
1250N25Very low29Very low147 Ų147148.1 Ų148.179%0.78678%0.781SS**  trans-95.7156.6171-175.6-11.7000108.6
1251V31.1Very low29.2Very low124 Ų124148.2 Ų148.275%0.75279%0.787SS**  trans168.1107.7145151.90000113.1
1252R30.4Very low29Very low203 Ų203148.2 Ų148.277%0.76678%0.782SS**  trans41.4128.7130.9-61-176.8179.8144.80.4123.9
1253D28.1Very low29Very low137 Ų137147.4 Ų147.473%0.73379%0.788SS**  53.3106.2122.7-47.8-40.5000122
1254S31.4Very low29Very low115 Ų115147.7 Ų147.780%0.80480%0.795SS**  178123.7114-76.30000110.7
1255K28.4Very low29Very low195 Ų195144.5 Ų144.585%0.84879%0.793SS**  79148.268.8-126.5-179-171.4179.70114.3
1256I29.7Very low29.1Very low163 Ų163142.7 Ų142.784%0.83679%0.794SS**  trans85137.9-177.4-54.1168.6000114.1
1257T29Very low29.1Very low106 Ų106143.6 Ų143.665%0.6580%0.797SS**  173.4126.2-54.8-86.10000109.2
1258L26.1Very low28.9Very low140 Ų140140.9 Ų140.973%0.73379%0.791SS**  trans54.2136.1162.7-68.1165.9000119.7
1259I30.2Very low29.2Very low167 Ų167141.1 Ų141.186%0.85679%0.792SS**  -159.1143.4107-94.5153.3000107
1260N27.5Very low28.9Very low117 Ų117139.5 Ų139.563%0.62678%0.78SS**  trans-89.4165.9175.7-55.1-19.6000109.5
1261D31.5Very low29.1Very low167 Ų167139.2 Ų139.289%0.89378%0.784SS**  -166.1140.1118.9-96.6-21.5000111.1
1262D29.4Very low28.9Very low146 Ų146138.7 Ų138.778%0.78178%0.781SS**  trans-77.7144.8169-64.3-72.9000110.1
1263T31.5Very low28.8Very low142 Ų142135.5 Ų135.587%0.87178%0.784SS**  -174.4150.4121.119.80000114.8
1264T27.4Very low28.9Very low137 Ų137133.8 Ų133.884%0.8478%0.783SS**  trans-66.1137.8168.750.30000113.8
1265A29.6Very low28.6Very low95 Ų95134.3 Ų134.379%0.78578%0.782SS**  trans-157.3131147.300000112.1
1266S26.5Very low28.6Very low117 Ų117132.1 Ų132.182%0.81879%0.785SS**  trans-84.1148.2165.4-53.10000110
1267T31.1Very low28.5Very low133 Ų133129.8 Ų129.882%0.81678%0.778SS**  trans-145.6132.7160.6-56.20000110.3
1268L27Very low28.4Very low138 Ų138132.3 Ų132.372%0.72379%0.786SS**  trans-82.5149.1177.7-7267.6000110
1269V30.7Very low28.4Very low146 Ų146132.4 Ų132.489%0.88579%0.787SS**  trans-122.2111149.9-179.60000107.7
1270T25.4Very low28.4Very low94 Ų94129.7 Ų129.758%0.57778%0.783SS**  trans-108.8127.3-174-45.50000109.8T1272T1270-T1272 HydrophobicContact CG2-CG2 4.03Å
1271T29.5Very low28.5Very low141 Ų141132.2 Ų132.287%0.86580%0.796SS**  trans-135.3113.7164.636.10000110.3
1272T25.8Very low28.4Very low114 Ų114127.6 Ų127.670%0.69979%0.788SS**  trans-114.5126.9-173.245.30000112.4T1270T1270-T1272 HydrophobicContact CG2-CG2 4.03Å
1273T30Very low28.3Very low135 Ų135127.5 Ų127.583%0.82879%0.788SS**  trans-151.1106.4151.444.80000107
1274S29.2Very low28.2Very low102 Ų102126.3 Ų126.371%0.71379%0.785SS**  65.981.767.7-53.80000111
1275T25.5Very low28.2Very low126 Ų126126.9 Ų126.977%0.77378%0.783SS**  74.6109.780.3-57.60000114
1276T29.3Very low28Very low148 Ų148131.5 Ų131.591%0.90879%0.788SS**  trans-157.5151.7137.90.10000110.3
1277V25.6Very low28Very low114 Ų114135.4 Ų135.469%0.69179%0.79SS**  trans-112137.8-175.2175.70000109.5
1278I28.3Very low27.7Very low159 Ų159136 Ų13682%0.81579%0.788SS**  trans-129.9116.3161.3-61-178.8000108.1
1279N26.3Very low27.6Very low143 Ų143136.5 Ų136.577%0.76579%0.787SS**  trans-81.8135.4169.1-74.7-18.5000109.7
1280S30.4Very low27.4Very low109 Ų109134.8 Ų134.876%0.76278%0.779SS**  trans-143.2102.9162.7590000109.6
1281N27.9Very low27.3Very low170 Ų170141.6 Ų141.691%0.90979%0.794SS**  trans-66.7138.9175.1-67.1-20.3000110.2
1282G29.8Very low27.2Very low70 Ų70143 Ų14372%0.72278%0.783SS**  trans-162.3111.7174.700000110.5
1283D28.2Very low27.2Very low145 Ų145145.6 Ų145.678%0.77579%0.792SS**  trans-72.1131.5-173.8-116.7-55.7000112.9
1284S29.7Very low27Very low117 Ų117142.7 Ų142.782%0.81877%0.769SS**  trans-173.679.3152.726.90000111.2Q1286S1284-Q1286 PolarHBondContact O-N 2.81Å
1285N26.1Very low27Very low149 Ų149142 Ų14280%0.79776%0.762SS**  trans-63.1113.5175.9-86.3-82.8000112.6
1286Q27Very low27.2Very low192 Ų192140.3 Ų140.390%0.89775%0.748SS**  trans-145.7122.6157.1-118.4177.681.700112.9S1284 L1288S1284-Q1286 PolarHBondContact O-N 2.81Å; Q1286-L1288 PolarHBondContact O-N 3.28Å
1287K26.6Very low27.4Very low198 Ų198139.2 Ų139.286%0.86173%0.73SS**  trans-87104-167.7-149.8171.9-169.9173.60110.9E1289K1287-E1289 PolarHBondContact O-N 3.29Å
1288L24.9Very low27.8Very low147 Ų147136.5 Ų136.577%0.7771%0.714SS**  trans-80.278.9-179.8-85.5165.5000112.2Q1286Q1286-L1288 PolarHBondContact O-N 3.28Å
1289E24Very low28.1Very low148 Ų148132.2 Ų132.269%0.69270%0.695SS**  trans-60150.1167.7-74.8-159.8151.400112.2K1287 R1291K1287-E1289 PolarHBondContact O-N 3.29Å; E1289-R1291 VanDerWaalsContact C-N 3.31Å; E1289-R1291 PolarHBondContact O-N 3.42Å
1290P25.6Very low28.6Very low110 Ų110129.7 Ų129.771%0.71468%0.681SS**  trans-6791.3166.930.1-33.9000109.1R1292P1290-R1292 VanDerWaalsContact C-N 3.34Å; P1290-R1292 PolarHBondContact O-N 3.38Å
1291R24.7Very low29Very low237 Ų237132.1 Ų132.189%0.89468%0.678SS**  trans-59.397.7172.5-76.9-167.9179.2-1693109.4E1289E1289-R1291 VanDerWaalsContact C-N 3.31Å; E1289-R1291 PolarHBondContact O-N 3.42Å
1292R27.4Very low29.6Very low171 Ų171131.5 Ų131.565%0.64566%0.663SS**  trans-43.8143.8164.3-67.4173172.9172.3-6.6109.2E473 P1290 E1294E473-R1292 IonicContact OE2-CZ 3.35Å; E473-R1292 VanDerWaalsContact OE2-CZ 3.25Å; E473-R1292 IonicContact OE2-NE 2.99Å; E473-R1292 PolarHBondContact OE2-NE 3.04Å; E473-R1292 IonicContact OE2-NH2 2.76Å; E473-R1292 PolarHBondContact OE2-NH2 3.4Å; P1290-R1292 VanDerWaalsContact C-N 3.34Å; P1290-R1292 PolarHBondContact O-N 3.38Å; R1292-E1294 PolarHBondContact O-N 2.84Å
1293L26.1Very low30.3Very low167 Ų167134.6 Ų134.687%0.87466%0.657SS**  trans-58.197.6149.7-83.5155.1000106.6
1294E25.6Very low31.2Very low74 Ų74130.2 Ų130.235%0.34663%0.633SS.*  trans-56.9126.2171.7-79.7-166.1157.200107.3R1292 L1296 V1298 T1299 R1302R1292-E1294 PolarHBondContact O-N 2.84Å; E1294-L1296 PolarHBondContact O-N 3.39Å; E1294-V1298 HydrophobicContact CB-CB 4.38Å; E1294-V1298 HydrophobicContact CG-CB 4.39Å; E1294-V1298 WeakPolarHBondContact OE1-CG1 3.36Å; E1294-V1298 WeakPolarHBondContact OE2-CG1 3.3Å; E1294-T1299 PolarHBondContact OE2-N 3.21Å; E1294-T1299 PolarHBondContact OE2-OG1 2.7Å; E1294-R1302 IonicContact OE1-CZ 3.62Å; E1294-R1302 IonicContact OE1-NH1 2.72Å; E1294-R1302 PolarHBondContact OE1-NH1 3.02Å; E1294-R1302 IonicContact OE2-NH1 3.72Å; E1294-R1302 PolarHBondContact OE2-NH1 3.02Å
1295P28.2Very low32.2Very low89 Ų89132.5 Ų132.558%0.57863%0.628SS**  trans-57.7135.516825.4-32.8000107.5K1297 V1298P1295-K1297 PolarHBondContact O-N 3.03Å; P1295-V1298 PolarHBondContact O-N 2.68Å
1296L30.3Very low33.3Very low90 Ų90128.3 Ų128.347%0.47161%0.614SS.*Hα-helixtrans-42.7-29.6-170.6-77.6158.9000114.5L1028 E1294 V1298 T1299 L1300L1028-L1296 HydrophobicContact CD1-CD1 4.44Å; E1294-L1296 PolarHBondContact O-N 3.39Å; L1296-V1298 PolarHBondContact O-N 2.98Å; L1296-V1298 VanDerWaalsContact O-N 3.16Å; L1296-T1299 PolarHBondContact O-N 3.36Å; L1296-L1300 HydrophobicContact CB-CD1 4.42Å; L1296-L1300 VanDerWaalsContact O-CB 3.28Å; L1296-L1300 WeakPolarHBondContact O-CB 3.25Å; L1296-L1300 PolarHBondContact O-N 2.93Å
1297K33Very low34.2Very low124 Ų124123.5 Ų123.554%0.53959%0.592SS.*Hα-helixtrans-49.9-26.4173-63.3-179.7176.61790115.6L1028 P1295L1028-K1297 WeakPolarHBondContact O-CE 3.39Å; L1028-K1297 PolarHBondContact O-NZ 3Å; P1295-K1297 PolarHBondContact O-N 3.03Å
1298V34.5Very low35.3Very low57 Ų57117.6 Ų117.635%0.34557%0.569SS.*Hα-helixtrans-93-45.7178.4-173.70000112E1294 P1295 L1296 K1301 R1302E1294-V1298 HydrophobicContact CB-CB 4.38Å; E1294-V1298 HydrophobicContact CG-CB 4.39Å; E1294-V1298 WeakPolarHBondContact OE1-CG1 3.36Å; E1294-V1298 WeakPolarHBondContact OE2-CG1 3.3Å; P1295-V1298 PolarHBondContact O-N 2.68Å; L1296-V1298 PolarHBondContact O-N 2.98Å; L1296-V1298 VanDerWaalsContact O-N 3.16Å; V1298-K1301 WeakPolarHBondContact O-CA 3.34Å; V1298-K1301 WeakPolarHBondContact O-CB 3.38Å; V1298-K1301 PolarHBondContact O-N 3.38Å; V1298-R1302 PolarHBondContact O-N 2.89Å
1299T34.7Very low36.3Very low70 Ų70112.8 Ų112.843%0.42955%0.551SS.*Hα-helixtrans-69.3-36.2-178.9-31.70000111.6E1294 L1296 R1302 K1303E1294-T1299 PolarHBondContact OE2-N 3.21Å; E1294-T1299 PolarHBondContact OE2-OG1 2.7Å; L1296-T1299 PolarHBondContact O-N 3.36Å; T1299-R1302 PolarHBondContact O-N 3.48Å; T1299-K1303 PolarHBondContact O-N 3.3Å
1300L36.7Very low37.4Very low89 Ų89108.7 Ų108.747%0.46654%0.543SS..Hα-helixtrans-57.5-47.7165.7-90.1158.2000110.9L1296 R1302 K1303 L1304L1296-L1300 HydrophobicContact CB-CD1 4.42Å; L1296-L1300 VanDerWaalsContact O-CB 3.28Å; L1296-L1300 WeakPolarHBondContact O-CB 3.25Å; L1296-L1300 PolarHBondContact O-N 2.93Å; L1300-R1302 VanDerWaalsContact C-N 3.32Å; L1300-R1302 PolarHBondContact O-N 3.34Å; L1300-K1303 PolarHBondContact O-N 3.44Å; L1300-L1304 VanDerWaalsContact O-CB 3.31Å; L1300-L1304 WeakPolarHBondContact O-CB 3.35Å; L1300-L1304 PolarHBondContact O-N 2.9Å
1301K39.3Very low38.4Very low160 Ų160111.8 Ų111.870%0.69655%0.545SS*.Hα-helixtrans-60.8-36.5-179.5-111.3-179.8176.6179.60113.4V1298 K1305V1298-K1301 WeakPolarHBondContact O-CA 3.34Å; V1298-K1301 WeakPolarHBondContact O-CB 3.38Å; V1298-K1301 PolarHBondContact O-N 3.38Å; K1301-K1305 PolarHBondContact O-N 3.26Å
1302R39.3Very low39.2Very low158 Ų158107.7 Ų107.760%0.59654%0.536SS*.Hα-helixtrans-68.9-46.1173.9-73.1-169.6178.6107.3-6.3112E1294 V1298 T1299 L1300 K1305 A1306E1294-R1302 IonicContact OE1-CZ 3.62Å; E1294-R1302 IonicContact OE1-NH1 2.72Å; E1294-R1302 PolarHBondContact OE1-NH1 3.02Å; E1294-R1302 IonicContact OE2-NH1 3.72Å; E1294-R1302 PolarHBondContact OE2-NH1 3.02Å; V1298-R1302 PolarHBondContact O-N 2.89Å; T1299-R1302 PolarHBondContact O-N 3.48Å; L1300-R1302 VanDerWaalsContact C-N 3.32Å; L1300-R1302 PolarHBondContact O-N 3.34Å; R1302-K1305 PolarHBondContact O-N 2.92Å; R1302-A1306 PolarHBondContact O-N 3.43Å
1303K44.2Very low39.7Very low135 Ų135105.7 Ų105.759%0.58754%0.538SS*.Hα-helixtrans-58.9-46.8173.1-87.4-159.4167.7-159.20112.1T1299 L1300 K1305 A1306 E1307T1299-K1303 PolarHBondContact O-N 3.3Å; L1300-K1303 PolarHBondContact O-N 3.44Å; K1303-K1305 VanDerWaalsContact C-N 3.25Å; K1303-K1305 PolarHBondContact O-N 3.29Å; K1303-A1306 CarbonylContact O-C 3.36Å; K1303-A1306 PolarHBondContact O-N 3.46Å; K1303-A1306 VanDerWaalsContact O-N 3.1Å; K1303-E1307 WeakPolarHBondContact O-CB 3.47Å; K1303-E1307 WeakPolarHBondContact O-CG 3.4Å; K1303-E1307 PolarHBondContact O-N 2.87Å
1304L47.2Very low40Very low53 Ų53104.9 Ų104.928%0.27753%0.534SS..Hα-helixtrans-56.9-38.7179.3-144.276.3000112.4R1025 L1300 L1308R1025-L1304 HydrophobicContact CG-CD1 4.35Å; L1300-L1304 VanDerWaalsContact O-CB 3.31Å; L1300-L1304 WeakPolarHBondContact O-CB 3.35Å; L1300-L1304 PolarHBondContact O-N 2.9Å; L1304-L1308 WeakPolarHBondContact O-CB 3.4Å; L1304-L1308 WeakPolarHBondContact O-CD1 3.49Å; L1304-L1308 VanDerWaalsContact O-CG 3.24Å; L1304-L1308 WeakPolarHBondContact O-CG 3.2Å; L1304-L1308 PolarHBondContact O-N 3.34Å; L1304-L1308 VanDerWaalsContact O-N 3.09Å
1305K51.5Low40.4Very low164 Ų164106.4 Ų106.471%0.71355%0.553SS**Hα-helixtrans-75.6-35.1178.6-136.4-175-176.7-164.50112.4K1301 R1302 K1303 A1309K1301-K1305 PolarHBondContact O-N 3.26Å; R1302-K1305 PolarHBondContact O-N 2.92Å; K1303-K1305 VanDerWaalsContact C-N 3.25Å; K1303-K1305 PolarHBondContact O-N 3.29Å; K1305-A1309 WeakPolarHBondContact O-CB 2.8Å; K1305-A1309 PolarHBondContact O-N 2.75Å
1306A48Very low40.6Very low62 Ų62109 Ų10951%0.51257%0.567SS.*Hα-helixtrans-70.3-40.4173.200000112.2R1302 K1303 L1308 A1309 A1310R1302-A1306 PolarHBondContact O-N 3.43Å; K1303-A1306 CarbonylContact O-C 3.36Å; K1303-A1306 PolarHBondContact O-N 3.46Å; K1303-A1306 VanDerWaalsContact O-N 3.1Å; A1306-L1308 VanDerWaalsContact C-N 3.34Å; A1306-A1309 PolarHBondContact O-N 3.01Å; A1306-A1310 WeakPolarHBondContact O-CB 3.38Å; A1306-A1310 PolarHBondContact O-N 3.33Å
1307E46.5Very low40.5Very low91 Ų91109.8 Ų109.843%0.42558%0.58SS.*Hα-helixtrans-71.9-24.4177.6-72.1166.5-164.900113K1303 K1311K1303-E1307 WeakPolarHBondContact O-CB 3.47Å; K1303-E1307 WeakPolarHBondContact O-CG 3.4Å; K1303-E1307 PolarHBondContact O-N 2.87Å; E1307-K1311 WeakPolarHBondContact O-CB 3.32Å; E1307-K1311 VanDerWaalsContact O-CG 3.28Å; E1307-K1311 WeakPolarHBondContact O-CG 3.37Å; E1307-K1311 PolarHBondContact O-N 3.06Å
1308L49.6Very low40.3Very low73 Ų73110 Ų11038%0.38259%0.591SS.*Hα-helixtrans-74.5-53.4166.9-75.5168.8000110.6L1304 A1306 A1310 K1311 E1312L1304-L1308 WeakPolarHBondContact O-CB 3.4Å; L1304-L1308 WeakPolarHBondContact O-CD1 3.49Å; L1304-L1308 VanDerWaalsContact O-CG 3.24Å; L1304-L1308 WeakPolarHBondContact O-CG 3.2Å; L1304-L1308 PolarHBondContact O-N 3.34Å; L1304-L1308 VanDerWaalsContact O-N 3.09Å; A1306-L1308 VanDerWaalsContact C-N 3.34Å; L1308-A1310 PolarHBondContact O-N 3.28Å; L1308-K1311 WeakPolarHBondContact O-CA 3.21Å; L1308-K1311 PolarHBondContact O-N 2.8Å; L1308-E1312 PolarHBondContact O-N 2.92Å
1309A46.8Very low40.2Very low47 Ų47114.3 Ų114.339%0.38861%0.612SS.*Hα-helixtrans-60.4-29179.100000113.4K1305 A1306 N1313K1305-A1309 WeakPolarHBondContact O-CB 2.8Å; K1305-A1309 PolarHBondContact O-N 2.75Å; A1306-A1309 PolarHBondContact O-N 3.01Å; A1309-N1313 PolarHBondContact O-ND2 2.71Å
1310A45.6Very low40Very low62 Ų62117 Ų11751%0.51262%0.624SS.*THydrogen-bonded Turntrans-79.3-17.617400000113.9A1306 L1308A1306-A1310 WeakPolarHBondContact O-CB 3.38Å; A1306-A1310 PolarHBondContact O-N 3.33Å; L1308-A1310 PolarHBondContact O-N 3.28Å
1311K47.4Very low39.8Very low174 Ų174119.7 Ų119.776%0.75764%0.638SS**THydrogen-bonded Turntrans-93.3-22.2175-77.3-176.2176.4-1670113.4E1307 L1308 N1313E1307-K1311 WeakPolarHBondContact O-CB 3.32Å; E1307-K1311 VanDerWaalsContact O-CG 3.28Å; E1307-K1311 WeakPolarHBondContact O-CG 3.37Å; E1307-K1311 PolarHBondContact O-N 3.06Å; L1308-K1311 WeakPolarHBondContact O-CA 3.21Å; L1308-K1311 PolarHBondContact O-N 2.8Å; K1311-N1313 VanDerWaalsContact C-N 3.28Å
1312E41.5Very low39.4Very low152 Ų152119.7 Ų119.771%0.7164%0.641SS**THydrogen-bonded Turntrans-80.1-7.1173.6-69.1169155.500113.2L1308L1308-E1312 PolarHBondContact O-N 2.92Å
1313N37.9Very low38.9Very low129 Ų129117.8 Ų117.869%0.6964%0.643SS**THydrogen-bonded Turntrans-117.425.9-174.4-78.6-72.5000114.3A1309 K1311A1309-N1313 PolarHBondContact O-ND2 2.71Å; K1311-N1313 VanDerWaalsContact C-N 3.28Å
1314N32.6Very low38.4Very low150 Ų150118.3 Ų118.380%0.80265%0.652SS**  trans-150.560-177.5-114.2-35.2000114.7
1315S33.6Very low37.6Very low106 Ų106122 Ų12274%0.74168%0.676SS**SBendtrans-156.7130.8163.658.50000112.1
1316V31.8Very low36.8Very low144 Ų144119.2 Ų119.287%0.87368%0.675SS**  trans67.583.7173.4-164.20000116
1317S28.3Very low36Very low105 Ų105120.5 Ų120.573%0.73468%0.68SS**  trans-76.1149.9145540000111
1318V30.1Very low35.2Very low129 Ų129122.8 Ų122.878%0.78270%0.695SS**  trans151.1135.3141.9157.70000112.2
1319L31.7Very low34.2Very low147 Ų147126.5 Ų126.577%0.7772%0.715SS**  trans78.393.7177.9-59.2-174.7000120.4
1320N31.5Very low33.4Very low128 Ų128131.5 Ų131.568%0.68473%0.732SS**  55107.4121.2-56.624.9000122.5
1321D30.5Very low32.6Very low145 Ų145135.3 Ų135.378%0.77574%0.743SS**  67.5151.5115.6-51.8-32.2000124.6
1322E31Very low31.7Very low159 Ų159132.1 Ų132.174%0.74374%0.739SS**  trans75.686.7159.9-65.6-72.3120.300121.7
1323N30.6Very low31Very low119 Ų119132 Ų13264%0.63674%0.741SS**  69.1150121-62.1-37000125.1
1324N32.8Very low30.5Very low145 Ų145130.3 Ų130.378%0.77574%0.74SS**  trans63105162.1-58.9-33.7000119.3
1325V29.8Very low30.2Very low131 Ų131129.9 Ų129.979%0.79474%0.738SS**  cis50.4129.649.5-158.80000113.7
1326P36.1Very low29.9Very low105 Ų105131.1 Ų131.168%0.68274%0.736SS**  cis-141.6-169.5-31.743.1-25.5000115.4
1327S29.6Very low29.7Very low89 Ų89129.6 Ų129.662%0.62273%0.727SS**  trans86.1159.3140.575.70000123.3
1328N31.2Very low29.8Very low139 Ų139130.5 Ų130.574%0.74372%0.724SS**  trans76.8145.4167.3-54.9-33.5000117
1329L28.8Very low29.8Very low152 Ų152134 Ų13480%0.79672%0.724SS**  cis-150.7172.2-10.3-148.664.5000112.3
1330M28.6Very low30Very low152 Ų152131.3 Ų131.375%0.74972%0.718SS**  trans-45.5176175.5-58.6-73.7-15300119.5
1331D29.1Very low30.1Very low141 Ų141131.9 Ų131.975%0.75472%0.721SS**  trans79.2151.2140-80.9-33.5000119.7
1332T28Very low30.3Very low108 Ų108128.2 Ų128.266%0.66371%0.71SS**  cis-168.3163.9-23.2-123.80000111.4
1333I27.2Very low30.6Very low148 Ų148126.6 Ų126.676%0.75971%0.711SS**  trans69.8123.3163.5-85162.4000121.5
1334S27.3Very low30.8Very low94 Ų94126.2 Ų126.266%0.65771%0.714SS**  trans27.1149141-42.50000126.2
1335N27.5Very low30.8Very low142 Ų142124.6 Ų124.676%0.75971%0.709SS**  trans97131.7143.6-68.5-18.4000121.4
1336N27.1Very low31Very low131 Ų131124 Ų12470%0.70171%0.705SS**  trans67.5116.3141.2-73.8-7.5000122
1337T28Very low31Very low113 Ų113125.6 Ų125.669%0.69371%0.708SS**  trans67.8155.6130.464.70000119.1
1338N30.4Very low31.2Very low123 Ų123126.7 Ų126.766%0.65872%0.715SS**  cis-164.1-179.2-24.2-104.6-12.8000106.9
1339Y30.1Very low31.5Very low204 Ų204123.2 Ų123.280%0.871%0.713SS**  trans70.2109.1161-67.9-68.3000115.6
1340S34.6Very low31.7Very low90 Ų90123.1 Ų123.163%0.62971%0.713SS**  93.4166.362.281.10000112.3
1341N34.1Very low31.8Very low139 Ų139121.9 Ų121.974%0.74371%0.709SS**  cis-157152.316.1-140.7-10.5000113.9
1342A35.3Very low31.8Very low68 Ų68122.8 Ų122.856%0.56271%0.709SS**  trans64.5169.2139.200000118.3
1343V37Very low31.8Very low125 Ų125124 Ų12476%0.75872%0.716SS**  cis-125.2124.18.7171.70000109.8
1344T33.4Very low31.8Very low112 Ų112120.9 Ų120.969%0.68772%0.72SS**  58.9162.173.5240000114.9
1345T33.1Very low31.8Very low111 Ų111123 Ų12368%0.68172%0.724SS**  cis-137.2-164.59-17.70000108.1
1346T33.6Very low31.7Very low117 Ų117125.6 Ų125.672%0.71872%0.723SS**  cis-157.7-176.212.4-5.40000106.4
1347L36.2Very low31.7Very low140 Ų140127.8 Ų127.873%0.73373%0.726SS**  cis-157140.38.3-134.7155.1000109.5
1348S35Very low31.7Very low111 Ų111133 Ų13378%0.77673%0.733SS**  trans45.1142.6154.157.80000123.2
1349G36.2Very low31.5Very low67 Ų67134.3 Ų134.369%0.69174%0.739SS**  cis161.1146.1-900000116.3
1350N33.5Very low31.6Very low149 Ų149129.1 Ų129.180%0.79773%0.733SS**  trans65.7123.9146-69.77.4000125.2
1351N31.7Very low31.3Very low127 Ų127132 Ų13268%0.67974%0.74SS**  103120.2125.3-71.90.3000124.7
1352H28.7Very low31Very low160 Ų160131 Ų13174%0.74174%0.739SS**  trans63.3121.2135.8-75.3-66.9000124.7
1353V27.5Very low30.8Very low133 Ų133132.8 Ų132.881%0.80675%0.747SS**  58.8110.8128-179.20000119
1354G28.2Very low30.9Very low82 Ų82132.2 Ų132.285%0.84575%0.746SS**  trans-153.9101.1172.600000113.7
1355N26.6Very low30.7Very low138 Ų138133.9 Ų133.974%0.73875%0.75SS**  trans-77.4155-173.9-128.2-47000114.1
1356R25.9Very low30.5Very low198 Ų198135.5 Ų135.575%0.74775%0.753SS**  trans78.7134.4144.1-77.6164177.7-172.6-2.2123.6
1357K26.5Very low30.3Very low177 Ų177135.3 Ų135.377%0.7775%0.748SS**  trans75.6129.6144.4-68.3168.8-178-1750116.8
1358R27.4Very low29.9Very low222 Ų222137.4 Ų137.484%0.83875%0.751SS**  cis96142.937.4-173.1-169.1-154.1-143.611.5111.2
1359L26.7Very low29.7Very low151 Ų151140 Ų14079%0.79175%0.748SS**  trans99.2110.6-172.2-59.4165.6000110.5
1360S32.5Very low29.3Very low95 Ų95147.9 Ų147.966%0.66476%0.757SS**  cis72.8101.118.793.90000116.4
1361I28.9Very low29.2Very low150 Ų150146.7 Ų146.777%0.76976%0.755SS**  trans-162.4113.6160.9-98.5146.3000103.8
1362T27.9Very low29Very low118 Ų118151.9 Ų151.972%0.72477%0.765SS**  61.6133.872.264.50000112.9
1363S29.7Very low29.3Very low105 Ų105151.4 Ų151.473%0.73477%0.768SS**  cis-159.1173.18.3-113.20000111.6
1364P40Very low29.6Very low113 Ų113150.9 Ų150.973%0.73477%0.767SS**  trans-85.8-168.2177.839.1-38.1000111.8
1365L28.6Very low29.8Very low148 Ų148157 Ų15778%0.77576%0.764SS**  trans-179.3131.8139.8-89.1161.5000106.8
1366I29Very low30.3Very low145 Ų145157.1 Ų157.174%0.74477%0.765SS**  61.5127.781.8-65.4-170.1000111.5
1367D29.3Very low30.8Very low113 Ų113153.4 Ų153.460%0.60476%0.76SS**  cis-148.3173.644.1-160.514.2000117.1K1369D1367-K1369 IonicContact OD2-NZ 2.91Å; D1367-K1369 PolarHBondContact OD2-NZ 2.64Å
1368K28.2Very low31.3Very low183 Ų183150.6 Ų150.680%0.79676%0.758SS**  trans-102.6141.7174.9-57.4154.5177.1167.10112
1369K30.8Very low31.6Very low165 Ų165145.1 Ų145.172%0.71775%0.754SS**  trans-156.5127.4149.7-93.7116.4-159.6168.80109.1D1367D1367-K1369 IonicContact OD2-NZ 2.91Å; D1367-K1369 PolarHBondContact OD2-NZ 2.64Å
1370R28Very low32Very low233 Ų233151.5 Ų151.588%0.87978%0.775SS**  62.8127.989.9-86.9-178.1177.4-177.80.3111.9
1371T31.3Very low32Very low125 Ų125154.3 Ų154.377%0.76778%0.78SS**  cis-152.4148.529.138.60000117.1
1372R27.6Very low32.2Very low235 Ų235154.5 Ų154.589%0.88778%0.781SS**  trans10.9128.3143.5-62.3176.7170.1-177.9-5.4123.4
1373L34.2Very low32.4Very low151 Ų151156.6 Ų156.679%0.79178%0.784SS**  17.3151.4116.7-69.1171.7000120.4R1375L1373-R1375 HydrophobicContact CD2-CB 4.42Å
1374P35.2Very low32.6Very low122 Ų122159.6 Ų159.679%0.79279%0.787SS**  cis-125.1178.434.932.6-13000114.9
1375R31.7Very low32.1Very low210 Ų210162.5 Ų162.579%0.79279%0.79SS**  cis95.693.812.5-161.1-162.1-163.3-170.67.3117.9L1373L1373-R1375 HydrophobicContact CD2-CB 4.42Å
1376D36.6Very low32.3Very low140 Ų140163.5 Ų163.575%0.74979%0.791SS**  trans-151139.8150-92.7-45.5000106.9
1377N37.6Very low32.6Very low121 Ų121164.8 Ų164.865%0.64780%0.795SS**  77.1133.858.3-66.2-28000113.2
1378T36.2Very low32.8Very low118 Ų118168.8 Ų168.872%0.72481%0.81SS**  cis-159.2158.4-87.60000112.3
1379S34Very low33.2Very low107 Ų107167.6 Ų167.675%0.74881%0.811SS**  trans48.1115.2150.463.60000121.6
1380K35.7Very low33.5Very low284 Ų284167.8 Ų167.8100%1.23582%0.819SS**  -145.30103.1-126.5177.4-174.7176.80111

Retrieved 1,380 of 1,380 residues in 282.8 ms (Link to these results)

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