A0A087XU60_POEFO Loading...

peptidylprolyl isomerase

AlphaFold DB , UniProt , Accession A0A087XU60, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 679 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
1M41.4Very low78.3Confident245 Ų24589.1 Ų89.1100%1.20746%0.462SS*.  0144.70-62.5179.5-177.300108.3
2G46.9Very low79.8Confident70 Ų7082.9 Ų82.972%0.72243%0.43SS*.  trans-67.5150.8179.600000112.7K4G2-K4 PolarHBondContact O-N 2.87Å
3I52.5Low81.1Confident161 Ų16176.5 Ų76.583%0.82640%0.397SS*.  trans-68101174.2-56.5172.7000107.9V5I3-V5 PolarHBondContact O-N 2.96Å
4K68.3Low82.1Confident143 Ų14371.1 Ų71.162%0.62237%0.369SS*.  trans-62.8117.6171.7-75.5-174.5175.6-177.60108.6G2 R6 D30G2-K4 PolarHBondContact O-N 2.87Å; K4-R6 PolarHBondContact O-N 2.66Å; K4-D30 WeakPolarHBondContact CB-OD1 3.49Å; K4-D30 HydrophobicContact CD-CB 4.26Å; K4-D30 WeakPolarHBondContact CD-OD1 3.31Å
5V84.1Confident83Confident112 Ų11267.5 Ų67.568%0.67935%0.35SS*.  trans-77.8108.3177179.80000108I3 P178I3-V5 PolarHBondContact O-N 2.96Å; V5-P178 HydrophobicContact CG1-CG 4.39Å
6R90.9Very high83.5Confident82 Ų8267.5 Ų67.531%0.30936%0.358SS..  trans-65.1129.3176.5-73.4175.3-179.2173.9-0.8110.9K4 E26 L27 D30K4-R6 PolarHBondContact O-N 2.66Å; R6-E26 HydrophobicContact CB-CG 3.65Å; R6-E26 WeakPolarHBondContact CD-OE1 2.97Å; R6-E26 HydrophobicContact CG-CG 4.41Å; R6-E26 IonicContact NH1-OE1 3.23Å; R6-E26 PolarHBondContact NH1-OE1 3.33Å; R6-L27 WeakPolarHBondContact CB-O 3.34Å; R6-L27 WeakPolarHBondContact CG-O 3.46Å; R6-D30 IonicContact CZ-OD2 2.78Å; R6-D30 VanDerWaalsContact CZ-OD2 3.23Å; R6-D30 IonicContact NE-OD2 2.9Å; R6-D30 PolarHBondContact NE-OD2 3.03Å; R6-D30 IonicContact NH2-OD2 3.2Å; R6-D30 PolarHBondContact NH2-OD2 2.98Å
7P92.8Very high83.9Confident24 Ų2469.1 Ų69.116%0.15637%0.366CS..  trans-66.9145.317425-26.5000109.7L27 S29 E175P7-L27 HydrophobicContact CG-CB 4.18Å; P7-L27 HydrophobicContact CG-CD1 4.34Å; P7-L27 PolarHBondContact O-N 3.16Å; P7-S29 WeakPolarHBondContact CD-OG 3.38Å; P7-E175 WeakPolarHBondContact CB-OE1 3.45Å
8R95Very high84.5Confident110 Ų11070.9 Ų70.942%0.41538%0.38SS..EExtended strand (participates in β ladder)trans-122129.4180-69.8178.9173.3-175.5-4.3108.9V25 E26 I144 L176R8-V25 CarbonylContact C-O 3.55Å; R8-V25 WeakPolarHBondContact CA-O 3.49Å; R8-E26 HydrophobicContact CG-CB 4.27Å; R8-E26 HydrophobicContact CG-CG 4.15Å; R8-E26 IonicContact CZ-OE2 3.96Å; R8-E26 IonicContact NE-OE2 2.83Å; R8-E26 PolarHBondContact NE-OE2 2.97Å; R8-E26 IonicContact NH2-OE2 2.66Å; R8-E26 PolarHBondContact NH2-OE2 3.37Å; R8-I144 HydrophobicContact CG-CD1 4.04Å; R8-I144 VanDerWaalsContact NE-CD1 3.33Å; R8-L176 HydrophobicContact CB-CB 4.35Å; R8-L176 PolarHBondContact O-N 3.01Å
9C95.8Very high85Confident1 Ų173.3 Ų73.31%0.00739%0.392CS..EExtended strand (participates in β ladder)trans-114.5159.8179.8-70.40000110.7V24 V25 F39 C43 G174C9-V24 WeakPolarHBondContact O-CA 3.43Å; C9-V25 PolarHBondContact N-O 3.03Å; C9-V25 PolarHBondContact O-N 2.97Å; C9-F39 HydrophobicContact CB-CE1 4.05Å; C9-C43 HydrophobicContact CB-CB 4.25Å; C9-G174 CarbonylContact C-O 3.58Å; C9-G174 VanDerWaalsContact CA-O 3.26Å; C9-G174 WeakPolarHBondContact CA-O 3.42Å
10F96.4Very high85.5Confident31 Ų3172.4 Ų72.414%0.13639%0.39CS..EExtended strand (participates in β ladder)trans-130.9152.4176.576-83.4000112.5R22 I23 V24 C173 G174 L176F10-R22 HydrophobicContact CB-CG 4.15Å; F10-R22 HydrophobicContact CD2-CG 4.4Å; F10-I23 CarbonylContact C-O 3.59Å; F10-I23 VanDerWaalsContact CA-O 3.23Å; F10-I23 WeakPolarHBondContact CA-O 3.43Å; F10-V24 HydrophobicContact CB-CG2 4.46Å; F10-C173 VanDerWaalsContact O-CA 3.26Å; F10-C173 WeakPolarHBondContact O-CA 3.38Å; F10-G174 VanDerWaalsContact CD1-O 3.3Å; F10-G174 WeakPolarHBondContact CD1-O 3.2Å; F10-G174 VanDerWaalsContact CE1-CA 3.49Å; F10-G174 PolarHBondContact N-O 2.89Å; F10-G174 PolarHBondContact O-N 3.32Å; F10-L176 HydrophobicContact CB-CD1 4.19Å; F10-L176 HydrophobicContact CB-CD2 4.26Å; F10-L176 HydrophobicContact CB-CG 4.09Å; F10-L176 HydrophobicContact CD1-CD2 3.47Å; F10-L176 VanDerWaalsContact CD1-CD2 3.47Å; F10-L176 HydrophobicContact CD1-CG 3.82Å; F10-L176 HydrophobicContact CE1-CD2 4.06Å; F10-L176 HydrophobicContact CG-CD2 4.04Å; F10-L176 HydrophobicContact CG-CG 4.32Å
11F96.9Very high85.9Confident1 Ų170.1 Ų70.10%0.00438%0.383CS..EExtended strand (participates in β ladder)trans-127.7121.6168.9-63.2-43.6000109.4V13 R22 I23 F39 C43 Y59 F123 I170 C173F11-V13 HydrophobicContact CB-CG2 4.2Å; F11-R22 CarbonylContact O-C 3.58Å; F11-R22 WeakPolarHBondContact O-CA 3.37Å; F11-I23 HydrophobicContact CB-CB 4.41Å; F11-I23 PolarHBondContact N-O 3.3Å; F11-I23 PolarHBondContact O-N 3.28Å; F11-F39 HydrophobicContact CE1-CZ 4.36Å; F11-F39 HydrophobicContact CE2-CE2 4.17Å; F11-F39 AromaticContact CE2-CZ 3.59Å; F11-F39 HydrophobicContact CE2-CZ 3.59Å; F11-F39 HydrophobicContact CZ-CE1 4.17Å; F11-F39 AromaticContact CZ-CE2 3.76Å; F11-F39 HydrophobicContact CZ-CE2 3.76Å; F11-F39 AromaticContact CZ-CZ 3.31Å; F11-F39 HydrophobicContact CZ-CZ 3.31Å; F11-C43 VanDerWaalsContact CE1-SG 3.57Å; F11-Y59 AromaticContact CE1-CD2 3.85Å; F11-Y59 HydrophobicContact CE1-CD2 3.85Å; F11-Y59 HydrophobicContact CE1-CG 4.31Å; F11-Y59 AromaticContact CZ-CD2 3.96Å; F11-Y59 HydrophobicContact CZ-CD2 3.96Å; F11-Y59 HydrophobicContact CZ-CE2 4.35Å; F11-F123 HydrophobicContact CD2-CZ 4.47Å; F11-F123 HydrophobicContact CE2-CE1 4.27Å; F11-F123 AromaticContact CE2-CE2 3.82Å; F11-F123 HydrophobicContact CE2-CE2 3.82Å; F11-F123 AromaticContact CE2-CZ 3.45Å; F11-F123 HydrophobicContact CE2-CZ 3.45Å; F11-F123 VanDerWaalsContact CE2-CZ 3.45Å; F11-F123 AromaticContact CZ-CE1 3.95Å; F11-F123 HydrophobicContact CZ-CE1 3.95Å; F11-F123 HydrophobicContact CZ-CE2 4.34Å; F11-F123 AromaticContact CZ-CZ 3.58Å; F11-F123 HydrophobicContact CZ-CZ 3.58Å; F11-I170 HydrophobicContact CB-CG2 4.49Å; F11-I170 HydrophobicContact CD1-CD1 3.99Å; F11-I170 HydrophobicContact CD1-CG2 3.97Å; F11-I170 HydrophobicContact CE1-CD1 3.96Å; F11-I170 HydrophobicContact CG-CD1 4.31Å; F11-I170 HydrophobicContact CZ-CD1 4.24Å; F11-C173 HydrophobicContact CD1-CB 3.61Å; F11-C173 HydrophobicContact CE1-CB 3.95Å
12D96.4Very high88.6Confident15 Ų1564.4 Ų64.48%0.0835%0.348CS..EExtended strand (participates in β ladder)trans-86.7109.7164.3-64.8-22.5000107.3L19 R22 L171 N172D12-L19 HydrophobicContact CB-CD2 4.23Å; D12-R22 VanDerWaalsContact CG-NH2 3.28Å; D12-R22 IonicContact OD1-CZ 2.7Å; D12-R22 IonicContact OD1-NE 3.63Å; D12-R22 PolarHBondContact OD1-NE 3.29Å; D12-R22 IonicContact OD1-NH2 3.92Å; D12-R22 PolarHBondContact OD1-NH2 3Å; D12-R22 IonicContact OD2-CZ 3.17Å; D12-R22 IonicContact OD2-NE 2.64Å; D12-R22 IonicContact OD2-NH2 2.54Å; D12-R22 PolarHBondContact OD2-NH2 3.48Å; D12-L171 PolarHBondContact O-N 3.23Å; D12-N172 HydrophobicContact CB-CB 4.11Å; D12-N172 PolarHBondContact N-O 3.2Å; D12-N172 PolarHBondContact O-N 3.06Å
13V96.4Very high90.9Very high0 Ų061 Ų610%031%0.314CS..EExtended strand (participates in β ladder)trans-98133.9-176.5-1760000110F11 V20 G21 I23 F64 V149 M153 V168F11-V13 HydrophobicContact CB-CG2 4.2Å; V13-V20 PolarHBondContact O-N 3.24Å; V13-G21 PolarHBondContact N-O 3.19Å; V13-I23 HydrophobicContact CG2-CD1 3.78Å; V13-I23 HydrophobicContact CG2-CG1 4.34Å; V13-F64 HydrophobicContact CG1-CE2 4.47Å; V13-F64 HydrophobicContact CG2-CE2 4.21Å; V13-V149 HydrophobicContact CB-CG1 4.14Å; V13-V149 HydrophobicContact CG2-CG1 4.48Å; V13-M153 HydrophobicContact CB-SD 4.34Å; V13-M153 HydrophobicContact CG1-CE 4.03Å; V13-M153 HydrophobicContact CG1-CG 4.26Å; V13-M153 HydrophobicContact CG1-SD 3.84Å; V13-M153 HydrophobicContact CG2-CE 4.43Å; V13-M153 HydrophobicContact CG2-SD 4.15Å; V13-V168 HydrophobicContact CG1-CG1 3.86Å
14G95.6Very high93Very high0 Ų054.4 Ų54.40%028%0.281CS..EExtended strand (participates in β ladder)trans-114.6146.4167.300000112.3V18 V168 K169G14-V18 CarbonylContact C-O 3.44Å; G14-V18 WeakPolarHBondContact CA-O 3.5Å; G14-V168 WeakPolarHBondContact O-CA 3.49Å; G14-K169 PolarHBondContact N-O 3.38Å; G14-K169 PolarHBondContact O-N 2.88Å
15I95Very high94.4Very high17 Ų1747.6 Ų47.69%0.08725%0.251CS..EExtended strand (participates in β ladder)trans-115.7122.3172.7-60-174.3000107.1N17 V18 V20 T152 M153 Q156 A166 V168I15-N17 PolarHBondContact O-N 3.47Å; I15-V18 PolarHBondContact N-O 3.17Å; I15-V18 PolarHBondContact O-N 3.23Å; I15-V20 HydrophobicContact CB-CG2 3.89Å; I15-V20 HydrophobicContact CD1-CG2 3.91Å; I15-V20 HydrophobicContact CG1-CG2 3.66Å; I15-T152 HydrophobicContact CD1-CG2 4.49Å; I15-M153 HydrophobicContact CD1-CG 4.29Å; I15-Q156 HydrophobicContact CD1-CG 3.97Å; I15-A166 HydrophobicContact CG2-CB 3.55Å; I15-V168 HydrophobicContact CD1-CG2 4.37Å; I15-V168 HydrophobicContact CG1-CG1 4.21Å; I15-V168 HydrophobicContact CG1-CG2 4.11Å; I15-V168 HydrophobicContact CG2-CG2 4.4Å
16S92.2Very high94.9Very high68 Ų6843.3 Ų43.348%0.47622%0.224SC..THydrogen-bonded Turntrans5142.9-172.8-59.90000112.5V18 E167S16-V18 PolarHBondContact O-N 2.85Å; S16-E167 PolarHBondContact N-O 2.98Å
17N89.4Confident95.1Very high94 Ų9439.4 Ų39.450%0.50321%0.209SC..THydrogen-bonded Turntrans69.4-10.3-174.8-51.1-40.8000117.1I15 K169I15-N17 PolarHBondContact O-N 3.47Å; N17-K169 WeakPolarHBondContact OD1-CE 3.5Å; N17-K169 PolarHBondContact OD1-NZ 3.5Å
18V94.1Very high95.2Very high102 Ų10239.2 Ų39.262%0.61821%0.206SC*.EExtended strand (participates in β ladder)trans-79.8128.2175.9-176.70000109.8G14 I15 S16 V20G14-V18 CarbonylContact C-O 3.44Å; G14-V18 WeakPolarHBondContact CA-O 3.5Å; I15-V18 PolarHBondContact N-O 3.17Å; I15-V18 PolarHBondContact O-N 3.23Å; S16-V18 PolarHBondContact O-N 2.85Å; V18-V20 PolarHBondContact O-N 3.27Å
19L95Very high95.1Very high116 Ų11635.3 Ų35.361%0.60720%0.195SC*.EExtended strand (participates in β ladder)trans-61.5124.2174.3-82.2160.9000110.6D12 L171D12-L19 HydrophobicContact CB-CD2 4.23Å; L19-L171 HydrophobicContact CD2-CB 4.45Å; L19-L171 HydrophobicContact CD2-CD1 3.5Å; L19-L171 VanDerWaalsContact CD2-CD1 3.5Å; L19-L171 HydrophobicContact CG-CD1 3.68Å
20V94.6Very high94.8Very high56 Ų5638 Ų3834%0.33921%0.209SC..EExtended strand (participates in β ladder)trans-102.3-34.6176.4178.10000111.4V13 I15 V18 V149 T152V13-V20 PolarHBondContact O-N 3.24Å; I15-V20 HydrophobicContact CB-CG2 3.89Å; I15-V20 HydrophobicContact CD1-CG2 3.91Å; I15-V20 HydrophobicContact CG1-CG2 3.66Å; V18-V20 PolarHBondContact O-N 3.27Å; V20-V149 HydrophobicContact CG1-CG1 4.18Å; V20-T152 HydrophobicContact CG1-CG2 3.76Å
21G95.2Very high94.5Very high25 Ų2539.2 Ų39.226%0.25822%0.217SC..EExtended strand (participates in β ladder)trans162.2-173.6172.900000114.2V13V13-G21 PolarHBondContact N-O 3.19Å
22R96.2Very high94.3Very high124 Ų12439.2 Ų39.247%0.46822%0.217SC..EExtended strand (participates in β ladder)trans-108.3121-179.4178169.4-71.11583.8111.2F10 F11 D12 V24 G146F10-R22 HydrophobicContact CB-CG 4.15Å; F10-R22 HydrophobicContact CD2-CG 4.4Å; F11-R22 CarbonylContact O-C 3.58Å; F11-R22 WeakPolarHBondContact O-CA 3.37Å; D12-R22 VanDerWaalsContact CG-NH2 3.28Å; D12-R22 IonicContact OD1-CZ 2.7Å; D12-R22 IonicContact OD1-NE 3.63Å; D12-R22 PolarHBondContact OD1-NE 3.29Å; D12-R22 IonicContact OD1-NH2 3.92Å; D12-R22 PolarHBondContact OD1-NH2 3Å; D12-R22 IonicContact OD2-CZ 3.17Å; D12-R22 IonicContact OD2-NE 2.64Å; D12-R22 IonicContact OD2-NH2 2.54Å; D12-R22 PolarHBondContact OD2-NH2 3.48Å; R22-V24 HydrophobicContact CG-CG2 4Å; R22-G146 WeakPolarHBondContact O-CA 3.11Å
23I96.9Very high94.2Very high0 Ų042 Ų420%024%0.236CC..EExtended strand (participates in β ladder)trans-87.6136.3166.1-56.2171.7000107.9F10 F11 V13 V25 V143 V149 V150 M153F10-I23 CarbonylContact C-O 3.59Å; F10-I23 VanDerWaalsContact CA-O 3.23Å; F10-I23 WeakPolarHBondContact CA-O 3.43Å; F11-I23 HydrophobicContact CB-CB 4.41Å; F11-I23 PolarHBondContact N-O 3.3Å; F11-I23 PolarHBondContact O-N 3.28Å; V13-I23 HydrophobicContact CG2-CD1 3.78Å; V13-I23 HydrophobicContact CG2-CG1 4.34Å; I23-V25 HydrophobicContact CG2-CG2 4.15Å; I23-V143 HydrophobicContact CG2-CG1 3.79Å; I23-V143 HydrophobicContact CG2-CG2 4.07Å; I23-V149 HydrophobicContact CD1-CB 4.48Å; I23-V149 HydrophobicContact CD1-CG1 4.26Å; I23-V149 HydrophobicContact CG1-CB 3.95Å; I23-V149 HydrophobicContact CG1-CG1 4.04Å; I23-V150 HydrophobicContact CD1-CG2 3.74Å; I23-V150 HydrophobicContact CG1-CG2 4.23Å; I23-M153 HydrophobicContact CD1-SD 3.92Å
24V96.4Very high94Very high21 Ų2146.4 Ų46.413%0.12726%0.255CS..EExtended strand (participates in β ladder)trans-123.5126.7174.8-179.90000109.6C9 F10 R22 V143 I144 S145 L176C9-V24 WeakPolarHBondContact O-CA 3.43Å; F10-V24 HydrophobicContact CB-CG2 4.46Å; R22-V24 HydrophobicContact CG-CG2 4Å; V24-V143 CarbonylContact O-C 3.55Å; V24-V143 WeakPolarHBondContact O-CA 3.5Å; V24-I144 HydrophobicContact CG1-CD1 4.14Å; V24-I144 HydrophobicContact CG1-CG1 4.49Å; V24-I144 PolarHBondContact O-N 2.76Å; V24-S145 PolarHBondContact N-O 3.06Å; V24-S145 PolarHBondContact O-N 2.7Å; V24-L176 HydrophobicContact CB-CD1 4.42Å; V24-L176 HydrophobicContact CG1-CD1 3.62Å; V24-L176 HydrophobicContact CG2-CD1 3.92Å
25V96.3Very high94Very high0 Ų046.4 Ų46.40%026%0.255CS..EExtended strand (participates in β ladder)trans-118.4137.3-174.7-171.50000110R8 C9 I23 L27 L109 H142 V143R8-V25 CarbonylContact C-O 3.55Å; R8-V25 WeakPolarHBondContact CA-O 3.49Å; C9-V25 PolarHBondContact N-O 3.03Å; C9-V25 PolarHBondContact O-N 2.97Å; I23-V25 HydrophobicContact CG2-CG2 4.15Å; V25-L27 HydrophobicContact CG1-CD2 3.94Å; V25-L109 HydrophobicContact CG1-CB 4.29Å; V25-L109 HydrophobicContact CG1-CD2 3.56Å; V25-H142 CarbonylContact C-O 3.52Å; V25-H142 VanDerWaalsContact CA-O 3.31Å; V25-H142 WeakPolarHBondContact CA-O 3.33Å; V25-H142 WeakPolarHBondContact CG1-O 3.37Å; V25-V143 HydrophobicContact CG2-CG2 4.47Å
26E95.4Very high94Very high23 Ų2345.7 Ų45.711%0.10725%0.252CS..EExtended strand (participates in β ladder)trans-97.2135.4163.2-167.7170.5100.500110.7R6 R8 G141 H142 I144R6-E26 HydrophobicContact CB-CG 3.65Å; R6-E26 WeakPolarHBondContact CD-OE1 2.97Å; R6-E26 HydrophobicContact CG-CG 4.41Å; R6-E26 IonicContact NH1-OE1 3.23Å; R6-E26 PolarHBondContact NH1-OE1 3.33Å; R8-E26 HydrophobicContact CG-CB 4.27Å; R8-E26 HydrophobicContact CG-CG 4.15Å; R8-E26 IonicContact CZ-OE2 3.96Å; R8-E26 IonicContact NE-OE2 2.83Å; R8-E26 PolarHBondContact NE-OE2 2.97Å; R8-E26 IonicContact NH2-OE2 2.66Å; R8-E26 PolarHBondContact NH2-OE2 3.37Å; E26-G141 CarbonylContact O-C 3.57Å; E26-G141 WeakPolarHBondContact O-CA 3.36Å; E26-H142 PolarHBondContact N-O 2.9Å; E26-H142 PolarHBondContact O-N 3.04Å; E26-H142 IonicContact OE1-CE1 3.24Å; E26-I144 HydrophobicContact CB-CD1 3.75Å; E26-I144 HydrophobicContact CB-CG1 3.89Å
27L95.4Very high94.1Very high0 Ų046.1 Ų46.10%025%0.246CC..EExtended strand (participates in β ladder)trans-102.5136.5-179.1-52.6179.7000110.9R6 P7 V25 S29 C36 F39 R40 L109 F140R6-L27 WeakPolarHBondContact CB-O 3.34Å; R6-L27 WeakPolarHBondContact CG-O 3.46Å; P7-L27 HydrophobicContact CG-CB 4.18Å; P7-L27 HydrophobicContact CG-CD1 4.34Å; P7-L27 PolarHBondContact O-N 3.16Å; V25-L27 HydrophobicContact CG1-CD2 3.94Å; L27-S29 PolarHBondContact O-N 2.79Å; L27-C36 HydrophobicContact CB-CB 4.03Å; L27-C36 HydrophobicContact CD1-CB 4.47Å; L27-F39 HydrophobicContact CD1-CD1 3.89Å; L27-F39 HydrophobicContact CD2-CD1 3.65Å; L27-F39 HydrophobicContact CD2-CE1 3.89Å; L27-F39 HydrophobicContact CD2-CG 4.48Å; L27-F39 HydrophobicContact CG-CD1 4.41Å; L27-R40 HydrophobicContact CD1-CB 4.13Å; L27-L109 HydrophobicContact CD2-CD2 4.05Å; L27-F140 WeakPolarHBondContact CA-O 3.42Å; L27-F140 HydrophobicContact CD2-CD2 4.12Å; L27-F140 HydrophobicContact CD2-CE2 4.02Å
28F94.5Very high94.4Very high19 Ų1941.6 Ų41.68%0.08322%0.222CC..  trans-84.360.8-178.4-57.2-40.4000111.9D30 I31 C32 C36 V101 V139 F140 H142F28-D30 PolarHBondContact O-N 3.1Å; F28-I31 HydrophobicContact CB-CB 4.36Å; F28-I31 HydrophobicContact CB-CD1 4.24Å; F28-I31 HydrophobicContact CB-CG1 4.35Å; F28-I31 PolarHBondContact O-N 3.49Å; F28-C32 PolarHBondContact O-N 3.47Å; F28-C36 PolarHBondContact N-SG 3.01Å; F28-C36 VanDerWaalsContact N-SG 3.45Å; F28-V101 HydrophobicContact CD2-CG2 4.27Å; F28-V101 HydrophobicContact CE2-CG1 4.21Å; F28-V139 HydrophobicContact CE2-CG1 4.46Å; F28-F140 PolarHBondContact N-O 3.03Å; F28-H142 AromaticContact CE1-CE1 3.85Å; F28-H142 AromaticContact CE1-ND1 3.27Å; F28-H142 VanDerWaalsContact CE1-ND1 3.27Å; F28-H142 WeakPolarHBondContact CE1-ND1 3.42Å; F28-H142 HydrophobicContact CZ-CB 4.08Å; F28-H142 AromaticContact CZ-CG 3.95Å; F28-H142 AromaticContact CZ-ND1 3.27Å; F28-H142 VanDerWaalsContact CZ-ND1 3.27Å; F28-H142 WeakPolarHBondContact CZ-ND1 3.5Å
29S92.1Very high94.5Very high29 Ų2936.8 Ų36.820%0.20319%0.193CC..THydrogen-bonded Turntrans-54.5-17.3177.251.70000114.8P7 L27 C36P7-S29 WeakPolarHBondContact CD-OG 3.38Å; L27-S29 PolarHBondContact O-N 2.79Å; S29-C36 PolarHBondContact N-SG 3.36Å
30D90.9Very high94.5Very high56 Ų5634.9 Ų34.930%0.29918%0.177SC..THydrogen-bonded Turntrans-81.2-20.1179-34-45.1000112.6K4 R6 F28K4-D30 WeakPolarHBondContact CB-OD1 3.49Å; K4-D30 HydrophobicContact CD-CB 4.26Å; K4-D30 WeakPolarHBondContact CD-OD1 3.31Å; R6-D30 IonicContact CZ-OD2 2.78Å; R6-D30 VanDerWaalsContact CZ-OD2 3.23Å; R6-D30 IonicContact NE-OD2 2.9Å; R6-D30 PolarHBondContact NE-OD2 3.03Å; R6-D30 IonicContact NH2-OD2 3.2Å; R6-D30 PolarHBondContact NH2-OD2 2.98Å; F28-D30 PolarHBondContact O-N 3.1Å
31I90.3Very high94.5Very high58 Ų5832.2 Ų32.230%0.29716%0.161SC..THydrogen-bonded Turntrans-117.2-45.8-169.6-49.6179.4000110.8F28 P33 A100 V101F28-I31 HydrophobicContact CB-CB 4.36Å; F28-I31 HydrophobicContact CB-CD1 4.24Å; F28-I31 HydrophobicContact CB-CG1 4.35Å; F28-I31 PolarHBondContact O-N 3.49Å; I31-P33 WeakPolarHBondContact O-CD 3.43Å; I31-A100 HydrophobicContact CG2-CB 4.07Å; I31-V101 HydrophobicContact CD1-CG2 3.63Å
32C92.5Very high94.5Very high1 Ų131 Ų311%0.00715%0.149CC..  trans-127.168.6-175.3-52.60000110.3F28 T35 C36 E97 V138 F140F28-C32 PolarHBondContact O-N 3.47Å; C32-T35 PolarHBondContact O-N 3.49Å; C32-C36 WeakPolarHBondContact O-CB 3.35Å; C32-C36 PolarHBondContact O-N 3.29Å; C32-C36 PolarHBondContact O-SG 2.93Å; C32-E97 WeakPolarHBondContact CA-OE2 3.46Å; C32-E97 WeakPolarHBondContact CB-OE2 3.43Å; C32-V138 HydrophobicContact CB-CG1 4.29Å; C32-F140 HydrophobicContact CB-CB 3.98Å
33P93.2Very high94.5Very high73 Ų7325.1 Ų25.147%0.47413%0.127SC..Hα-helixtrans-63.3-46.8-169.924.2-33.5000114.1I31 T35 C36 E37 E97I31-P33 WeakPolarHBondContact O-CD 3.43Å; P33-T35 VanDerWaalsContact C-N 3.33Å; P33-T35 PolarHBondContact O-N 2.78Å; P33-C36 PolarHBondContact O-N 3.23Å; P33-E37 WeakPolarHBondContact O-CB 3.42Å; P33-E37 PolarHBondContact O-N 3.34Å; P33-E97 WeakPolarHBondContact CD-OE1 3.31Å; P33-E97 WeakPolarHBondContact CG-OE1 3.28Å
34K93.6Very high94.4Very high92 Ų9227.2 Ų27.240%0.414%0.14SC..Hα-helixtrans-63.5-41.5178.2-56.6168.4-175.1174.60110.7E37 N38 Y90 E95 E97K34-E37 PolarHBondContact O-N 3.15Å; K34-N38 WeakPolarHBondContact O-CB 3.43Å; K34-N38 PolarHBondContact O-N 2.79Å; K34-Y90 WeakPolarHBondContact CA-OH 3.41Å; K34-Y90 HydrophobicContact CB-CE2 4.12Å; K34-Y90 PolarHBondContact O-OH 2.97Å; K34-Y90 VanDerWaalsContact O-OH 3.11Å; K34-E95 IonicContact NZ-OE2 3.23Å; K34-E95 PolarHBondContact NZ-OE2 2.94Å; K34-E97 VanDerWaalsContact CB-CD 3.49Å; K34-E97 HydrophobicContact CB-CG 4.25Å; K34-E97 VanDerWaalsContact CB-OE1 3.24Å; K34-E97 WeakPolarHBondContact CB-OE1 3.27Å; K34-E97 HydrophobicContact CD-CG 4.09Å; K34-E97 HydrophobicContact CG-CG 4.46Å; K34-E97 WeakPolarHBondContact CG-OE1 3.31Å; K34-E97 VanDerWaalsContact N-CD 3.33Å; K34-E97 PolarHBondContact N-OE1 2.86Å; K34-E97 PolarHBondContact N-OE2 3.26Å; K34-E97 VanDerWaalsContact N-OE2 3.17Å
35T94.6Very high94.3Very high0 Ų027.1 Ų27.10%014%0.143CC..Hα-helixtrans-65.5-43.8-178.9-47.80000111C32 P33 N38 F39 F94 E97 M111 V138 F140C32-T35 PolarHBondContact O-N 3.49Å; P33-T35 VanDerWaalsContact C-N 3.33Å; P33-T35 PolarHBondContact O-N 2.78Å; T35-N38 PolarHBondContact O-N 2.89Å; T35-F39 PolarHBondContact O-N 3.42Å; T35-F39 VanDerWaalsContact O-N 3.08Å; T35-F94 HydrophobicContact CG2-CE2 4.42Å; T35-F94 HydrophobicContact CG2-CZ 4.24Å; T35-E97 VanDerWaalsContact CB-OE2 3.29Å; T35-E97 WeakPolarHBondContact CB-OE2 3.33Å; T35-E97 PolarHBondContact N-OE2 2.92Å; T35-E97 PolarHBondContact OG1-OE2 3.39Å; T35-M111 HydrophobicContact CG2-CG 3.43Å; T35-M111 VanDerWaalsContact CG2-CG 3.43Å; T35-M111 HydrophobicContact CG2-SD 3.85Å; T35-V138 HydrophobicContact CG2-CG1 4.32Å; T35-F140 HydrophobicContact CG2-CB 3.66Å; T35-F140 HydrophobicContact CG2-CD1 3.53Å; T35-F140 HydrophobicContact CG2-CD2 4.07Å; T35-F140 HydrophobicContact CG2-CE1 4.15Å; T35-F140 HydrophobicContact CG2-CG 3.47Å; T35-F140 VanDerWaalsContact CG2-CG 3.47Å
36C94.9Very high94.1Very high3 Ų332 Ų322%0.0217%0.166CC..Hα-helixtrans-66.9-39.6175.4-660000112.1L27 F28 S29 C32 P33 R40 F140L27-C36 HydrophobicContact CB-CB 4.03Å; L27-C36 HydrophobicContact CD1-CB 4.47Å; F28-C36 PolarHBondContact N-SG 3.01Å; F28-C36 VanDerWaalsContact N-SG 3.45Å; S29-C36 PolarHBondContact N-SG 3.36Å; C32-C36 WeakPolarHBondContact O-CB 3.35Å; C32-C36 PolarHBondContact O-N 3.29Å; C32-C36 PolarHBondContact O-SG 2.93Å; P33-C36 PolarHBondContact O-N 3.23Å; C36-R40 WeakPolarHBondContact O-CB 3.5Å; C36-R40 PolarHBondContact O-N 2.96Å; C36-F140 PolarHBondContact SG-O 3.23Å; C36-F140 VanDerWaalsContact SG-O 3.4Å
37E94.5Very high93.9Very high76 Ų7634.5 Ų34.536%0.35518%0.176SC..Hα-helixtrans-62.6-48.3174.5-167.7-161.9-178.100110.9P33 K34 F39 R40 C41 K47 I89 Y90P33-E37 WeakPolarHBondContact O-CB 3.42Å; P33-E37 PolarHBondContact O-N 3.34Å; K34-E37 PolarHBondContact O-N 3.15Å; E37-F39 PolarHBondContact O-N 3.13Å; E37-R40 PolarHBondContact O-N 2.95Å; E37-C41 WeakPolarHBondContact O-CB 3.42Å; E37-C41 PolarHBondContact O-N 3.4Å; E37-C41 PolarHBondContact O-SG 2.98Å; E37-K47 IonicContact OE1-NZ 2.61Å; E37-K47 PolarHBondContact OE1-NZ 3Å; E37-I89 HydrophobicContact CG-CD1 4.15Å; E37-Y90 PolarHBondContact OE2-OH 3.44Å
38N95.3Very high93.7Very high0 Ų036.2 Ų36.20%019%0.194CC..Hα-helixtrans-52.8-53.8176.2176.564.9000111.8K34 T35 C41 L42 S88 I89 Y90 F94 G120K34-N38 WeakPolarHBondContact O-CB 3.43Å; K34-N38 PolarHBondContact O-N 2.79Å; T35-N38 PolarHBondContact O-N 2.89Å; N38-C41 PolarHBondContact O-N 2.58Å; N38-L42 WeakPolarHBondContact O-CB 3.49Å; N38-L42 WeakPolarHBondContact O-CD1 3.46Å; N38-L42 WeakPolarHBondContact O-CG 3.37Å; N38-L42 PolarHBondContact O-N 3.47Å; N38-S88 VanDerWaalsContact OD1-CA 3.32Å; N38-S88 WeakPolarHBondContact OD1-CA 3.48Å; N38-S88 WeakPolarHBondContact OD1-CB 3.04Å; N38-I89 HydrophobicContact CB-CD1 4.16Å; N38-I89 HydrophobicContact CB-CG1 3.94Å; N38-I89 PolarHBondContact OD1-N 2.89Å; N38-Y90 HydrophobicContact CB-CE2 4.25Å; N38-F94 HydrophobicContact CB-CE1 4.22Å; N38-F94 HydrophobicContact CB-CZ 4.26Å; N38-F94 WeakPolarHBondContact ND2-CE1 3.23Å; N38-G120 PolarHBondContact ND2-O 3.23Å
39F96.1Very high93.6Very high0 Ų041 Ų410%022%0.22CC..Hα-helixtrans-64.3-42.8179.1-174.8-90.3000112.7C9 F11 L27 T35 E37 L42 C43 Y59 L109 F123 F140C9-F39 HydrophobicContact CB-CE1 4.05Å; F11-F39 HydrophobicContact CE1-CZ 4.36Å; F11-F39 HydrophobicContact CE2-CE2 4.17Å; F11-F39 AromaticContact CE2-CZ 3.59Å; F11-F39 HydrophobicContact CE2-CZ 3.59Å; F11-F39 HydrophobicContact CZ-CE1 4.17Å; F11-F39 AromaticContact CZ-CE2 3.76Å; F11-F39 HydrophobicContact CZ-CE2 3.76Å; F11-F39 AromaticContact CZ-CZ 3.31Å; F11-F39 HydrophobicContact CZ-CZ 3.31Å; L27-F39 HydrophobicContact CD1-CD1 3.89Å; L27-F39 HydrophobicContact CD2-CD1 3.65Å; L27-F39 HydrophobicContact CD2-CE1 3.89Å; L27-F39 HydrophobicContact CD2-CG 4.48Å; L27-F39 HydrophobicContact CG-CD1 4.41Å; T35-F39 PolarHBondContact O-N 3.42Å; T35-F39 VanDerWaalsContact O-N 3.08Å; E37-F39 PolarHBondContact O-N 3.13Å; F39-L42 PolarHBondContact O-N 3.42Å; F39-C43 VanDerWaalsContact CE1-SG 3.5Å; F39-C43 PolarHBondContact O-N 3.32Å; F39-C43 PolarHBondContact O-SG 3.44Å; F39-C43 VanDerWaalsContact O-SG 3.35Å; F39-Y59 AromaticContact CD2-CE2 3.63Å; F39-Y59 HydrophobicContact CD2-CE2 3.63Å; F39-Y59 AromaticContact CD2-CZ 3.97Å; F39-Y59 WeakPolarHBondContact CD2-OH 3.42Å; F39-Y59 AromaticContact CE2-CE2 3.82Å; F39-Y59 HydrophobicContact CE2-CE2 3.82Å; F39-Y59 HydrophobicContact CG-CE2 4.17Å; F39-Y59 HydrophobicContact CZ-CE2 4.49Å; F39-L109 HydrophobicContact CD1-CD2 4.34Å; F39-L109 HydrophobicContact CD2-CD2 4.2Å; F39-L109 HydrophobicContact CE1-CD2 3.84Å; F39-L109 HydrophobicContact CE2-CD1 4.15Å; F39-L109 HydrophobicContact CE2-CD2 3.69Å; F39-L109 HydrophobicContact CE2-CG 4.5Å; F39-L109 HydrophobicContact CG-CD2 4.49Å; F39-L109 HydrophobicContact CZ-CD1 4.44Å; F39-L109 HydrophobicContact CZ-CD2 3.46Å; F39-L109 VanDerWaalsContact CZ-CD2 3.46Å; F39-F123 HydrophobicContact CD2-CD1 4.24Å; F39-F123 HydrophobicContact CD2-CG 4.49Å; F39-F123 HydrophobicContact CE2-CB 4.47Å; F39-F123 AromaticContact CE2-CD1 3.76Å; F39-F123 HydrophobicContact CE2-CD1 3.76Å; F39-F123 HydrophobicContact CE2-CD2 4.26Å; F39-F123 AromaticContact CE2-CE1 3.96Å; F39-F123 HydrophobicContact CE2-CE1 3.96Å; F39-F123 HydrophobicContact CE2-CE2 4.44Å; F39-F123 AromaticContact CE2-CG 3.91Å; F39-F123 HydrophobicContact CE2-CG 3.91Å; F39-F123 HydrophobicContact CE2-CZ 4.3Å; F39-F140 HydrophobicContact CB-CD2 4.4Å; F39-F140 HydrophobicContact CB-CE2 3.49Å; F39-F140 VanDerWaalsContact CB-CE2 3.49Å; F39-F140 HydrophobicContact CB-CZ 4.01Å; F39-F140 HydrophobicContact CD1-CE2 4.07Å; F39-F140 AromaticContact CD2-CE2 3.69Å; F39-F140 HydrophobicContact CD2-CE2 3.69Å; F39-F140 AromaticContact CD2-CZ 3.56Å; F39-F140 HydrophobicContact CD2-CZ 3.56Å; F39-F140 HydrophobicContact CE2-CE2 4.37Å; F39-F140 HydrophobicContact CE2-CZ 4.14Å; F39-F140 AromaticContact CG-CE2 3.49Å; F39-F140 HydrophobicContact CG-CE2 3.49Å; F39-F140 VanDerWaalsContact CG-CE2 3.49Å; F39-F140 AromaticContact CG-CZ 3.88Å; F39-F140 HydrophobicContact CG-CZ 3.88Å
40R95.6Very high93.5Very high76 Ų7639.8 Ų39.829%0.28721%0.211SC..Hα-helixtrans-58.8-49.5177.1177-178.9177-98.2-10.4111.8L27 C36 E37 L42 C43 T44 E175L27-R40 HydrophobicContact CD1-CB 4.13Å; C36-R40 WeakPolarHBondContact O-CB 3.5Å; C36-R40 PolarHBondContact O-N 2.96Å; E37-R40 PolarHBondContact O-N 2.95Å; R40-L42 VanDerWaalsContact C-N 3.33Å; R40-L42 PolarHBondContact O-N 3.24Å; R40-C43 WeakPolarHBondContact O-CB 3.48Å; R40-C43 PolarHBondContact O-N 2.9Å; R40-C43 VanDerWaalsContact O-N 3.16Å; R40-T44 PolarHBondContact O-N 2.97Å; R40-T44 PolarHBondContact O-OG1 2.88Å; R40-E175 IonicContact CZ-OE1 3.59Å; R40-E175 IonicContact CZ-OE2 3.36Å; R40-E175 IonicContact NE-OE1 3.54Å; R40-E175 PolarHBondContact NE-OE1 3.07Å; R40-E175 IonicContact NE-OE2 2.81Å; R40-E175 PolarHBondContact NE-OE2 2.54Å; R40-E175 IonicContact NH2-OE1 3.52Å; R40-E175 IonicContact NH2-OE2 2.72Å; R40-E175 PolarHBondContact NH2-OE2 2.9Å
41C95.1Very high93.3Very high0 Ų044.7 Ų44.70%023%0.23CC..Hα-helixtrans-66.2-32.8179.1-66.30000112.6E37 N38 T44 G45 E46 K47 I89E37-C41 WeakPolarHBondContact O-CB 3.42Å; E37-C41 PolarHBondContact O-N 3.4Å; E37-C41 PolarHBondContact O-SG 2.98Å; N38-C41 PolarHBondContact O-N 2.58Å; C41-T44 PolarHBondContact O-N 3.06Å; C41-T44 PolarHBondContact O-OG1 2.9Å; C41-G45 WeakPolarHBondContact O-CA 3.49Å; C41-G45 PolarHBondContact O-N 3.42Å; C41-E46 HydrophobicContact CB-CG 4.25Å; C41-E46 PolarHBondContact SG-OE1 2.76Å; C41-K47 HydrophobicContact CB-CD 3.92Å; C41-K47 HydrophobicContact CB-CG 4.27Å; C41-K47 WeakPolarHBondContact SG-CE 3.48Å; C41-K47 PolarHBondContact SG-NZ 2.76Å; C41-I89 HydrophobicContact CB-CD1 4.26Å; C41-I89 HydrophobicContact CB-CG2 3.79Å
42L95.7Very high93Very high0 Ų045.1 Ų45.10%025%0.249CC..Hα-helixtrans-72.2-32.7172.4-69.4164.8000111.8N38 F39 R40 L57 H58 Y59 F78 I89N38-L42 WeakPolarHBondContact O-CB 3.49Å; N38-L42 WeakPolarHBondContact O-CD1 3.46Å; N38-L42 WeakPolarHBondContact O-CG 3.37Å; N38-L42 PolarHBondContact O-N 3.47Å; F39-L42 PolarHBondContact O-N 3.42Å; R40-L42 VanDerWaalsContact C-N 3.33Å; R40-L42 PolarHBondContact O-N 3.24Å; L42-L57 HydrophobicContact CD2-CB 3.92Å; L42-L57 HydrophobicContact CD2-CD2 4.14Å; L42-H58 WeakPolarHBondContact O-CA 3.45Å; L42-H58 PolarHBondContact O-ND1 2.83Å; L42-Y59 HydrophobicContact CB-CD1 4.37Å; L42-Y59 HydrophobicContact CB-CD2 3.67Å; L42-Y59 HydrophobicContact CB-CE1 4.09Å; L42-Y59 HydrophobicContact CB-CE2 3.34Å; L42-Y59 HydrophobicContact CB-CG 4.19Å; L42-Y59 HydrophobicContact CD1-CE1 4.14Å; L42-Y59 HydrophobicContact CD1-CE2 4.26Å; L42-Y59 WeakPolarHBondContact CD1-OH 3.44Å; L42-Y59 HydrophobicContact CG-CE2 4.43Å; L42-Y59 PolarHBondContact O-N 3.24Å; L42-F78 HydrophobicContact CD2-CE1 4.04Å; L42-I89 HydrophobicContact CD2-CG2 4.28Å; L42-I89 HydrophobicContact CG-CG2 3.99Å
43C95.7Very high92.7Very high0 Ų047 Ų470%026%0.26CS..Hα-helixtrans-65.2-38.2169.6-740000112.4C9 F11 F39 R40 H58 C173 G174C9-C43 HydrophobicContact CB-CB 4.25Å; F11-C43 VanDerWaalsContact CE1-SG 3.57Å; F39-C43 VanDerWaalsContact CE1-SG 3.5Å; F39-C43 PolarHBondContact O-N 3.32Å; F39-C43 PolarHBondContact O-SG 3.44Å; F39-C43 VanDerWaalsContact O-SG 3.35Å; R40-C43 WeakPolarHBondContact O-CB 3.48Å; R40-C43 PolarHBondContact O-N 2.9Å; R40-C43 VanDerWaalsContact O-N 3.16Å; C43-H58 PolarHBondContact O-CE1 2.79Å; C43-H58 VanDerWaalsContact O-CE1 3.26Å; C43-C173 CarbonylContact O-C 3.46Å; C43-C173 VanDerWaalsContact O-C 3.29Å; C43-C173 PolarHBondContact O-SG 3.26Å; C43-G174 WeakPolarHBondContact O-CA 3.38Å; C43-G174 PolarHBondContact O-N 2.96Å
44T94.6Very high92.5Very high44 Ų4451.3 Ų51.327%0.2727%0.274SS..Hα-helixtrans-86.9-2818058.50000114.1R40 C41 E46 E175R40-T44 PolarHBondContact O-N 2.97Å; R40-T44 PolarHBondContact O-OG1 2.88Å; C41-T44 PolarHBondContact O-N 3.06Å; C41-T44 PolarHBondContact O-OG1 2.9Å; T44-E46 VanDerWaalsContact C-N 3.28Å; T44-E46 WeakPolarHBondContact CB-OE2 3.36Å; T44-E46 WeakPolarHBondContact OG1-CG 3.39Å; T44-E46 PolarHBondContact OG1-N 3.06Å; T44-E46 PolarHBondContact OG1-OE2 3.16Å; T44-E175 HydrophobicContact CG2-CB 4.08Å
45G93.4Very high92.3Very high19 Ų1951.3 Ų51.320%0.19627%0.274CS..THydrogen-bonded Turntrans79.65.9-173.700000114.3C41 K47 G48 H58C41-G45 WeakPolarHBondContact O-CA 3.49Å; C41-G45 PolarHBondContact O-N 3.42Å; G45-K47 PolarHBondContact O-N 2.63Å; G45-K47 VanDerWaalsContact O-N 3.14Å; G45-G48 PolarHBondContact O-N 2.81Å; G45-H58 WeakPolarHBondContact CA-ND1 3.4Å; G45-H58 PolarHBondContact N-ND1 3.04Å
46E92.9Very high92.3Very high103 Ų10355.4 Ų55.448%0.48130%0.3SS..THydrogen-bonded Turntrans-66.3-19.4-166.771.4-161.1-154.600114.9C41 T44 G48C41-E46 HydrophobicContact CB-CG 4.25Å; C41-E46 PolarHBondContact SG-OE1 2.76Å; T44-E46 VanDerWaalsContact C-N 3.28Å; T44-E46 WeakPolarHBondContact CB-OE2 3.36Å; T44-E46 WeakPolarHBondContact OG1-CG 3.39Å; T44-E46 PolarHBondContact OG1-N 3.06Å; T44-E46 PolarHBondContact OG1-OE2 3.16Å; E46-G48 VanDerWaalsContact C-N 3.34Å
47K90.3Very high92.2Very high75 Ų7555.5 Ų55.533%0.32630%0.301SS..THydrogen-bonded Turntrans-91.610.5-179.2-68.8-177.1175.7167.80114.2E37 C41 G45 I49 L57 I89E37-K47 IonicContact OE1-NZ 2.61Å; E37-K47 PolarHBondContact OE1-NZ 3Å; C41-K47 HydrophobicContact CB-CD 3.92Å; C41-K47 HydrophobicContact CB-CG 4.27Å; C41-K47 WeakPolarHBondContact SG-CE 3.48Å; C41-K47 PolarHBondContact SG-NZ 2.76Å; G45-K47 PolarHBondContact O-N 2.63Å; G45-K47 VanDerWaalsContact O-N 3.14Å; K47-I49 PolarHBondContact O-N 3.16Å; K47-L57 HydrophobicContact CB-CD1 4.19Å; K47-I89 HydrophobicContact CD-CB 3.81Å; K47-I89 HydrophobicContact CD-CD1 3.92Å; K47-I89 HydrophobicContact CD-CG1 4.42Å; K47-I89 HydrophobicContact CD-CG2 4.11Å; K47-I89 VanDerWaalsContact NZ-CD1 3.26Å
48G91.5Very high92.2Very high37 Ų3754.1 Ų54.138%0.38129%0.294SS..  trans74.5-119.1164.800000113.7G45 E46 P56 L57G45-G48 PolarHBondContact O-N 2.81Å; E46-G48 VanDerWaalsContact C-N 3.34Å; G48-P56 CarbonylContact O-C 3.47Å; G48-P56 VanDerWaalsContact O-CA 3.31Å; G48-P56 WeakPolarHBondContact O-CA 3.46Å; G48-L57 PolarHBondContact O-N 2.77Å
49I92.6Very high92.3Very high120 Ų12054.1 Ų54.162%0.61529%0.294SS*.BIsolated β-bridgetrans-111.5133.6-170.3-59177.3000110.3K47 Q54K47-I49 PolarHBondContact O-N 3.16Å; I49-Q54 VanDerWaalsContact CG2-C 3.44Å
50G89.4Confident92.2Very high3 Ų359.3 Ų59.33%0.03132%0.317CS..  trans-67.9141.3-179.800000112.8Q54 K55G50-Q54 WeakPolarHBondContact O-CA 3.43Å; G50-Q54 PolarHBondContact O-N 2.7Å; G50-K55 PolarHBondContact N-O 2.9Å
51K87.8Confident92.1Very high158 Ų15858 Ų5869%0.68733%0.326SS*.THydrogen-bonded Turntrans-71-41.4-171.1-59-179.6-168.9165.30111.9E87 Y90K51-E87 PolarHBondContact N-OE1 3.42Å; K51-E87 PolarHBondContact N-OE2 3.45Å; K51-Y90 PolarHBondContact NZ-O 3.02Å
52G83.9Confident92.1Very high67 Ų6758.2 Ų58.269%0.69133%0.328SS*.THydrogen-bonded Turntrans-86.3-38.1177.900000113.3E87G52-E87 VanDerWaalsContact N-CD 3.35Å; G52-E87 PolarHBondContact N-OE1 3.16Å; G52-E87 PolarHBondContact N-OE2 3.19Å
53T86.6Confident92Very high41 Ų4160.4 Ų60.425%0.25234%0.34SS..THydrogen-bonded Turntrans-86.7-25.9-172.7-43.20000113.5K55 F78 S79 E87T53-K55 HydrophobicContact CG2-CB 3.76Å; T53-K55 HydrophobicContact CG2-CD 3.83Å; T53-K55 HydrophobicContact CG2-CG 3.85Å; T53-K55 PolarHBondContact O-N 2.97Å; T53-F78 HydrophobicContact CG2-CE2 4.32Å; T53-S79 VanDerWaalsContact CG2-CB 3.45Å; T53-S79 VanDerWaalsContact CG2-OG 3.28Å; T53-S79 WeakPolarHBondContact CG2-OG 3.28Å; T53-E87 VanDerWaalsContact CB-OE2 3.32Å; T53-E87 WeakPolarHBondContact CB-OE2 3.48Å; T53-E87 PolarHBondContact N-OE2 2.94Å; T53-E87 WeakPolarHBondContact OG1-CB 3.39Å; T53-E87 PolarHBondContact OG1-OE2 3.42Å
54Q87.8Confident92Very high163 Ų16360.5 Ų60.576%0.76234%0.34SS*.  trans5624.1-169.3-54.3-175.9-1.100114I49 G50I49-Q54 VanDerWaalsContact CG2-C 3.44Å; G50-Q54 WeakPolarHBondContact O-CA 3.43Å; G50-Q54 PolarHBondContact O-N 2.7Å
55K90.9Very high92Very high93 Ų9359.1 Ų59.140%0.40433%0.33SS..SBendtrans-112.9155.7176.5-74.1-175.6178.8-170.10110.8G50 T53 L57 F78 S79G50-K55 PolarHBondContact N-O 2.9Å; T53-K55 HydrophobicContact CG2-CB 3.76Å; T53-K55 HydrophobicContact CG2-CD 3.83Å; T53-K55 HydrophobicContact CG2-CG 3.85Å; T53-K55 PolarHBondContact O-N 2.97Å; K55-L57 PolarHBondContact O-N 3.21Å; K55-F78 HydrophobicContact CB-CD2 4.22Å; K55-F78 HydrophobicContact CB-CE2 4.16Å; K55-S79 PolarHBondContact NZ-O 3.46Å
56P93.1Very high92.1Very high85 Ų8562.5 Ų62.555%0.55234%0.337SS*.BIsolated β-bridgetrans-58.9131.4177.224.3-34.4000111.3G48 H58 F78G48-P56 CarbonylContact O-C 3.47Å; G48-P56 VanDerWaalsContact O-CA 3.31Å; G48-P56 WeakPolarHBondContact O-CA 3.46Å; P56-H58 PolarHBondContact O-N 2.94Å; P56-F78 WeakPolarHBondContact O-CD2 3.22Å
57L93.6Very high92.2Very high6 Ų657.6 Ų57.63%0.03131%0.314CS..SBendtrans-74.868.1175.7-72.5168.5000109.7L42 K47 G48 K55 F78L42-L57 HydrophobicContact CD2-CB 3.92Å; L42-L57 HydrophobicContact CD2-CD2 4.14Å; K47-L57 HydrophobicContact CB-CD1 4.19Å; G48-L57 PolarHBondContact O-N 2.77Å; K55-L57 PolarHBondContact O-N 3.21Å; L57-F78 HydrophobicContact CD2-CE1 4.39Å; L57-F78 HydrophobicContact CD2-CZ 3.84Å
58H95.1Very high92.4Very high46 Ų4655.7 Ų55.721%0.21331%0.309CS..  trans-148.2137.1-171.3-164.232.4000112.6L42 C43 G45 P56 K60 C173L42-H58 WeakPolarHBondContact O-CA 3.45Å; L42-H58 PolarHBondContact O-ND1 2.83Å; C43-H58 PolarHBondContact O-CE1 2.79Å; C43-H58 VanDerWaalsContact O-CE1 3.26Å; G45-H58 WeakPolarHBondContact CA-ND1 3.4Å; G45-H58 PolarHBondContact N-ND1 3.04Å; P56-H58 PolarHBondContact O-N 2.94Å; H58-K60 VanDerWaalsContact C-N 3.33Å; H58-K60 VanDerWaalsContact CD2-CB 3.43Å; H58-K60 WeakPolarHBondContact CD2-CB 3.45Å; H58-K60 VanDerWaalsContact NE2-CB 3.33Å; H58-K60 WeakPolarHBondContact NE2-CB 3.45Å; H58-C173 PolarHBondContact CE1-SG 3.46Å
59Y96Very high92.5Very high0 Ų059.2 Ų59.20%031%0.314CS..  trans-78.3-11.1177.4-68-45.8000114.5F11 F39 L42 G61 C62 S121 F123 I170F11-Y59 AromaticContact CE1-CD2 3.85Å; F11-Y59 HydrophobicContact CE1-CD2 3.85Å; F11-Y59 HydrophobicContact CE1-CG 4.31Å; F11-Y59 AromaticContact CZ-CD2 3.96Å; F11-Y59 HydrophobicContact CZ-CD2 3.96Å; F11-Y59 HydrophobicContact CZ-CE2 4.35Å; F39-Y59 AromaticContact CD2-CE2 3.63Å; F39-Y59 HydrophobicContact CD2-CE2 3.63Å; F39-Y59 AromaticContact CD2-CZ 3.97Å; F39-Y59 WeakPolarHBondContact CD2-OH 3.42Å; F39-Y59 AromaticContact CE2-CE2 3.82Å; F39-Y59 HydrophobicContact CE2-CE2 3.82Å; F39-Y59 HydrophobicContact CG-CE2 4.17Å; F39-Y59 HydrophobicContact CZ-CE2 4.49Å; L42-Y59 HydrophobicContact CB-CD1 4.37Å; L42-Y59 HydrophobicContact CB-CD2 3.67Å; L42-Y59 HydrophobicContact CB-CE1 4.09Å; L42-Y59 HydrophobicContact CB-CE2 3.34Å; L42-Y59 HydrophobicContact CB-CG 4.19Å; L42-Y59 HydrophobicContact CD1-CE1 4.14Å; L42-Y59 HydrophobicContact CD1-CE2 4.26Å; L42-Y59 WeakPolarHBondContact CD1-OH 3.44Å; L42-Y59 HydrophobicContact CG-CE2 4.43Å; L42-Y59 PolarHBondContact O-N 3.24Å; Y59-G61 PolarHBondContact O-N 2.81Å; Y59-C62 WeakPolarHBondContact O-CB 3.35Å; Y59-C62 PolarHBondContact O-N 3.08Å; Y59-S121 VanDerWaalsContact CE1-O 3.27Å; Y59-S121 WeakPolarHBondContact CE1-O 3.36Å; Y59-S121 PolarHBondContact OH-O 2.86Å; Y59-F123 HydrophobicContact CD1-CE1 4.13Å; Y59-F123 HydrophobicContact CD2-CE1 4.47Å; Y59-F123 AromaticContact CE1-CD1 3.98Å; Y59-F123 HydrophobicContact CE1-CD1 3.98Å; Y59-F123 AromaticContact CE1-CE1 3.78Å; Y59-F123 HydrophobicContact CE1-CE1 3.78Å; Y59-F123 HydrophobicContact CE2-CD1 4.38Å; Y59-F123 HydrophobicContact CE2-CE1 4.13Å; Y59-F123 HydrophobicContact CG-CE1 4.46Å; Y59-F123 AromaticContact CZ-CD1 3.74Å; Y59-F123 AromaticContact CZ-CE1 3.76Å; Y59-I170 WeakPolarHBondContact O-CB 3.26Å
60K94.9Very high92.5Very high110 Ų11057.4 Ų57.448%0.47831%0.306SS..THydrogen-bonded Turntrans-65.7125.4178.9-176.5166.3173.51630110.9H58 C62 L171 N172 C173H58-K60 VanDerWaalsContact C-N 3.33Å; H58-K60 VanDerWaalsContact CD2-CB 3.43Å; H58-K60 WeakPolarHBondContact CD2-CB 3.45Å; H58-K60 VanDerWaalsContact NE2-CB 3.33Å; H58-K60 WeakPolarHBondContact NE2-CB 3.45Å; K60-C62 VanDerWaalsContact C-N 3.31Å; K60-L171 VanDerWaalsContact CE-O 3.32Å; K60-L171 WeakPolarHBondContact CE-O 3.2Å; K60-L171 WeakPolarHBondContact CG-O 3.46Å; K60-N172 WeakPolarHBondContact CE-OD1 3.26Å; K60-N172 PolarHBondContact NZ-OD1 3.27Å; K60-C173 PolarHBondContact N-SG 3.06Å; K60-C173 VanDerWaalsContact N-SG 3.4Å
61G92.8Very high92.7Very high47 Ų4759.5 Ų59.549%0.48531%0.314SS..THydrogen-bonded Turntrans84.4-5.5-172.600000114.7Y59 I170Y59-G61 PolarHBondContact O-N 2.81Å; G61-I170 WeakPolarHBondContact CA-O 3.3Å; G61-I170 PolarHBondContact N-O 2.78Å
62C94.9Very high93Very high5 Ų552.1 Ų52.13%0.03428%0.282CS..  trans-68.1146.2178.3-175.90000111.7Y59 K60 G76 D77 K169 I170Y59-C62 WeakPolarHBondContact O-CB 3.35Å; Y59-C62 PolarHBondContact O-N 3.08Å; K60-C62 VanDerWaalsContact C-N 3.31Å; C62-G76 VanDerWaalsContact SG-C 3.56Å; C62-G76 VanDerWaalsContact SG-CA 3.53Å; C62-G76 PolarHBondContact SG-N 2.8Å; C62-G76 VanDerWaalsContact SG-N 3.41Å; C62-D77 PolarHBondContact SG-O 2.91Å; C62-K169 WeakPolarHBondContact O-CA 3.34Å; C62-I170 HydrophobicContact CB-CD1 4.44Å; C62-I170 PolarHBondContact O-N 3.05Å
63L94.6Very high93.6Very high46 Ų4648.9 Ų48.924%0.24125%0.249CC..BIsolated β-bridgetrans-98.6140.4-178.3-60.8178.5000112H65 K169L63-H65 PolarHBondContact O-N 3.31Å; L63-K169 HydrophobicContact CD2-CB 3.63Å
64F95.8Very high94.1Very high2 Ų248 Ų481%0.00924%0.242CC..  trans-78.480.7161.8-69.6-88.1000108.7V13 R66 I67 I73 Q74 F123 M153 P164 V168 I170V13-F64 HydrophobicContact CG1-CE2 4.47Å; V13-F64 HydrophobicContact CG2-CE2 4.21Å; F64-R66 PolarHBondContact O-N 2.78Å; F64-I67 HydrophobicContact CB-CD1 4.44Å; F64-I73 HydrophobicContact CD1-CD1 4.38Å; F64-I73 HydrophobicContact CE1-CD1 4.19Å; F64-Q74 CarbonylContact C-O 3.58Å; F64-Q74 WeakPolarHBondContact CA-O 3.39Å; F64-F123 AromaticContact CE1-CE2 3.94Å; F64-F123 HydrophobicContact CE1-CE2 3.94Å; F64-F123 HydrophobicContact CE1-CZ 4.12Å; F64-F123 HydrophobicContact CZ-CE2 4.37Å; F64-F123 HydrophobicContact CZ-CZ 4.24Å; F64-M153 HydrophobicContact CB-CE 4.35Å; F64-M153 HydrophobicContact CD1-CE 3.76Å; F64-M153 HydrophobicContact CD2-CE 3.43Å; F64-M153 VanDerWaalsContact CD2-CE 3.43Å; F64-M153 HydrophobicContact CE1-CE 3.82Å; F64-M153 HydrophobicContact CE2-CE 3.46Å; F64-M153 VanDerWaalsContact CE2-CE 3.46Å; F64-M153 HydrophobicContact CG-CE 3.57Å; F64-M153 HydrophobicContact CZ-CE 3.67Å; F64-P164 WeakPolarHBondContact O-CD 3.45Å; F64-P164 WeakPolarHBondContact O-CG 3.4Å; F64-V168 HydrophobicContact CB-CB 4.18Å; F64-V168 HydrophobicContact CB-CG1 4.06Å; F64-V168 HydrophobicContact CD2-CG1 3.87Å; F64-V168 HydrophobicContact CG-CG1 4.26Å; F64-V168 PolarHBondContact N-O 3.32Å; F64-I170 HydrophobicContact CD2-CG1 4.38Å; F64-I170 HydrophobicContact CE2-CD1 4.01Å; F64-I170 HydrophobicContact CE2-CG1 3.51Å; F64-I170 HydrophobicContact CZ-CD1 4.08Å; F64-I170 HydrophobicContact CZ-CG1 4.05Å
65H94.3Very high94.4Very high15 Ų1540.2 Ų40.27%0.06921%0.205CC..  trans-70-17.4-171.559.8-94.4000113.7L63 Q74 G81 G83 R163L63-H65 PolarHBondContact O-N 3.31Å; H65-Q74 PolarHBondContact N-O 3.38Å; H65-G81 VanDerWaalsContact CB-O 3.29Å; H65-G81 WeakPolarHBondContact CB-O 3.36Å; H65-G83 PolarHBondContact CD2-N 3.2Å; H65-G83 VanDerWaalsContact NE2-CA 3.26Å; H65-G83 WeakPolarHBondContact NE2-CA 3.47Å; H65-R163 WeakPolarHBondContact O-CA 3.48Å
66R95.3Very high94.6Very high90 Ų9035.8 Ų35.834%0.3419%0.186SC..EExtended strand (participates in β ladder)trans-139.6128.6178.2172.9166.8177.3-1174.3111.1F64 V68 M72 Q74 S162F64-R66 PolarHBondContact O-N 2.78Å; R66-V68 HydrophobicContact CG-CG2 4.38Å; R66-M72 HydrophobicContact CG-CE 4.2Å; R66-M72 VanDerWaalsContact NH1-CE 3.31Å; R66-Q74 HydrophobicContact CB-CB 4.17Å; R66-Q74 HydrophobicContact CG-CB 4.49Å; R66-Q74 PolarHBondContact O-N 2.8Å; R66-S162 CarbonylContact C-O 3.28Å; R66-S162 VanDerWaalsContact CA-O 3.31Å; R66-S162 WeakPolarHBondContact CA-O 3.38Å
67I95.6Very high94.6Very high0 Ų031.8 Ų31.80%016%0.16CC..EExtended strand (participates in β ladder)trans-133.4126.8178.8-68.2-172.5000106.9F64 I73 M153 T158 S162 P164 V168F64-I67 HydrophobicContact CB-CD1 4.44Å; I67-I73 HydrophobicContact CB-CG2 4.34Å; I67-I73 HydrophobicContact CD1-CG2 4.27Å; I67-I73 HydrophobicContact CG1-CB 4.32Å; I67-I73 HydrophobicContact CG1-CG2 3.91Å; I67-I73 HydrophobicContact CG2-CG2 4.02Å; I67-M153 HydrophobicContact CD1-CB 4.26Å; I67-M153 WeakPolarHBondContact CD1-O 3.31Å; I67-T158 HydrophobicContact CB-CG2 4.08Å; I67-T158 HydrophobicContact CG2-CG2 4.11Å; I67-S162 PolarHBondContact N-O 2.79Å; I67-S162 WeakPolarHBondContact O-CB 3.39Å; I67-P164 HydrophobicContact CD1-CB 4.14Å; I67-P164 HydrophobicContact CD1-CG 3.96Å; I67-P164 HydrophobicContact CG1-CG 4.29Å; I67-V168 HydrophobicContact CD1-CG2 4.12Å
68V94.6Very high94.6Very high35 Ų3533 Ų3321%0.21217%0.165CC..EExtended strand (participates in β ladder)trans-126.7110.5175.5-1770000107.8R66 F71 M72R66-V68 HydrophobicContact CG-CG2 4.38Å; V68-F71 HydrophobicContact CB-CB 4.1Å; V68-F71 HydrophobicContact CB-CD1 3.91Å; V68-F71 HydrophobicContact CG1-CB 3.8Å; V68-F71 HydrophobicContact CG1-CD1 3.89Å; V68-F71 HydrophobicContact CG1-CG 4.32Å; V68-F71 HydrophobicContact CG2-CD1 4.38Å; V68-F71 PolarHBondContact O-N 3.21Å; V68-M72 HydrophobicContact CB-CE 4.09Å; V68-M72 HydrophobicContact CG2-CE 3.67Å; V68-M72 PolarHBondContact N-O 3.35Å; V68-M72 PolarHBondContact O-N 3.02Å; V68-M72 VanDerWaalsContact O-O 3.14Å
69K93.9Very high94.4Very high111 Ų11131.4 Ų31.448%0.48316%0.159SC..THydrogen-bonded Turntrans-59.7143.4177.7175.7166177.1161.40111.4F71 E154 N155K69-F71 PolarHBondContact O-N 3.07Å; K69-E154 HydrophobicContact CB-CG 4.18Å; K69-E154 HydrophobicContact CG-CG 4.19Å; K69-N155 PolarHBondContact NZ-OD1 2.78Å
70D92.3Very high94Very high83 Ų8336.8 Ų36.844%0.44419%0.185SC..THydrogen-bonded Turntrans62.323.3-176.2-62.6-68000113K128 E154D70-K128 HydrophobicContact CB-CD 4.12Å; D70-K128 VanDerWaalsContact CG-NZ 3.32Å; D70-K128 WeakPolarHBondContact O-CD 3.44Å; D70-K128 WeakPolarHBondContact OD1-CE 3.48Å; D70-K128 IonicContact OD1-NZ 3.03Å; D70-K128 PolarHBondContact OD1-NZ 3.32Å; D70-E154 WeakPolarHBondContact CA-OE1 3.44Å; D70-E154 PolarHBondContact N-OE1 2.91Å
71F93.8Very high93.8Very high46 Ų4632.3 Ų32.320%0.20217%0.17CC..THydrogen-bonded Turntrans-144.2-75.6-178.2-176.7-136.4000113.5V68 K69 T127 T130 H132 L133V68-F71 HydrophobicContact CB-CB 4.1Å; V68-F71 HydrophobicContact CB-CD1 3.91Å; V68-F71 HydrophobicContact CG1-CB 3.8Å; V68-F71 HydrophobicContact CG1-CD1 3.89Å; V68-F71 HydrophobicContact CG1-CG 4.32Å; V68-F71 HydrophobicContact CG2-CD1 4.38Å; V68-F71 PolarHBondContact O-N 3.21Å; K69-F71 PolarHBondContact O-N 3.07Å; F71-T127 VanDerWaalsContact C-OG1 3.27Å; F71-T127 PolarHBondContact N-OG1 3.15Å; F71-T127 PolarHBondContact O-N 2.91Å; F71-T127 PolarHBondContact O-OG1 3.37Å; F71-T130 HydrophobicContact CD2-CG2 3.45Å; F71-T130 VanDerWaalsContact CD2-CG2 3.45Å; F71-T130 HydrophobicContact CE2-CG2 3.46Å; F71-T130 VanDerWaalsContact CE2-CG2 3.46Å; F71-H132 AromaticContact CE2-CE1 3.66Å; F71-H132 AromaticContact CE2-NE2 3.35Å; F71-H132 VanDerWaalsContact CE2-NE2 3.35Å; F71-H132 WeakPolarHBondContact CE2-NE2 3.12Å; F71-H132 AromaticContact CZ-NE2 3.72Å; F71-L133 HydrophobicContact CE2-CD1 4.16Å; F71-L133 HydrophobicContact CZ-CD1 4.12Å
72M94.5Very high93.6Very high3 Ų333.6 Ų33.62%0.01517%0.165CC..EExtended strand (participates in β ladder)trans-167.3163.2-176.461.881-147.900113.7R66 V68 Q74 F124 I125R66-M72 HydrophobicContact CG-CE 4.2Å; R66-M72 VanDerWaalsContact NH1-CE 3.31Å; V68-M72 HydrophobicContact CB-CE 4.09Å; V68-M72 HydrophobicContact CG2-CE 3.67Å; V68-M72 PolarHBondContact N-O 3.35Å; V68-M72 PolarHBondContact O-N 3.02Å; V68-M72 VanDerWaalsContact O-O 3.14Å; M72-Q74 HydrophobicContact CE-CB 4.47Å; M72-Q74 HydrophobicContact SD-CB 3.83Å; M72-F124 HydrophobicContact CB-CB 4.46Å; M72-F124 HydrophobicContact CB-CD2 3.96Å; M72-F124 HydrophobicContact CG-CB 4.43Å; M72-F124 HydrophobicContact CG-CD2 4.11Å; M72-F124 HydrophobicContact SD-CB 3.88Å; M72-F124 HydrophobicContact SD-CG 4.45Å; M72-I125 CarbonylContact C-O 3.49Å; M72-I125 VanDerWaalsContact CA-O 3.24Å; M72-I125 WeakPolarHBondContact CA-O 3.45Å; M72-I125 VanDerWaalsContact CB-O 3.28Å; M72-I125 WeakPolarHBondContact CB-O 3.21Å
73I95.8Very high93.3Very high0 Ų034.2 Ų34.20%017%0.172CC..EExtended strand (participates in β ladder)trans-112.6133.3167.357.6166000110.5F64 I67 F124 I125 V150 M153F64-I73 HydrophobicContact CD1-CD1 4.38Å; F64-I73 HydrophobicContact CE1-CD1 4.19Å; I67-I73 HydrophobicContact CB-CG2 4.34Å; I67-I73 HydrophobicContact CD1-CG2 4.27Å; I67-I73 HydrophobicContact CG1-CB 4.32Å; I67-I73 HydrophobicContact CG1-CG2 3.91Å; I67-I73 HydrophobicContact CG2-CG2 4.02Å; I73-F124 CarbonylContact O-C 3.29Å; I73-F124 WeakPolarHBondContact O-CA 3.35Å; I73-F124 VanDerWaalsContact O-CB 3.31Å; I73-F124 WeakPolarHBondContact O-CB 3.37Å; I73-I125 HydrophobicContact CD1-CB 4.33Å; I73-I125 HydrophobicContact CD1-CD1 4.34Å; I73-I125 HydrophobicContact CG1-CB 3.87Å; I73-I125 PolarHBondContact N-O 3.15Å; I73-I125 PolarHBondContact O-N 2.78Å; I73-V150 HydrophobicContact CD1-CB 4.44Å; I73-V150 HydrophobicContact CD1-CG1 3.84Å; I73-V150 HydrophobicContact CD1-CG2 4.28Å; I73-V150 HydrophobicContact CG1-CG1 4.22Å; I73-M153 HydrophobicContact CD1-CE 3.46Å; I73-M153 VanDerWaalsContact CD1-CE 3.46Å; I73-M153 HydrophobicContact CD1-SD 3.95Å
74Q96Very high93.1Very high22 Ų2239.9 Ų39.910%0.10319%0.191CC..EExtended strand (participates in β ladder)trans-119.3135.3-175.4-179.5-179.5-8.700111.3F64 H65 R66 M72 A112 F123 F124F64-Q74 CarbonylContact C-O 3.58Å; F64-Q74 WeakPolarHBondContact CA-O 3.39Å; H65-Q74 PolarHBondContact N-O 3.38Å; R66-Q74 HydrophobicContact CB-CB 4.17Å; R66-Q74 HydrophobicContact CG-CB 4.49Å; R66-Q74 PolarHBondContact O-N 2.8Å; M72-Q74 HydrophobicContact CE-CB 4.47Å; M72-Q74 HydrophobicContact SD-CB 3.83Å; Q74-A112 HydrophobicContact CG-CB 4.49Å; Q74-F123 WeakPolarHBondContact CA-O 3.03Å; Q74-F124 HydrophobicContact CB-CB 4.19Å
75G95.7Very high92.9Very high0 Ų040.3 Ų40.30%020%0.196CC..EExtended strand (participates in β ladder)trans-151.6-159-17800000112D77 Q122 F123G75-D77 VanDerWaalsContact C-N 3.35Å; G75-D77 PolarHBondContact O-N 3.15Å; G75-Q122 WeakPolarHBondContact O-CA 3.28Å; G75-F123 PolarHBondContact N-O 3.24Å; G75-F123 PolarHBondContact O-N 2.86Å; G75-F123 VanDerWaalsContact O-N 3.09Å
76G93.7Very high92.8Very high0 Ų040 Ų400%020%0.196CC..  trans84-2.7175.100000116.1C62 F78 S121C62-G76 VanDerWaalsContact SG-C 3.56Å; C62-G76 VanDerWaalsContact SG-CA 3.53Å; C62-G76 PolarHBondContact SG-N 2.8Å; C62-G76 VanDerWaalsContact SG-N 3.41Å; G76-F78 PolarHBondContact O-N 2.89Å; G76-S121 WeakPolarHBondContact CA-O 3.48Å; G76-S121 CarbonylContact O-C 3.54Å; G76-S121 WeakPolarHBondContact O-CB 3.37Å; G76-S121 PolarHBondContact O-OG 3.25Å
77D94.6Very high92.7Very high1 Ų135.9 Ų35.91%0.00518%0.181CC..  trans-78.693.1165.9-178.3-0.6000109.7C62 G75 S79 E80 G81 N82 G83 R84 G85 G86 Q122C62-D77 PolarHBondContact SG-O 2.91Å; G75-D77 VanDerWaalsContact C-N 3.35Å; G75-D77 PolarHBondContact O-N 3.15Å; D77-S79 VanDerWaalsContact C-N 3.34Å; D77-S79 PolarHBondContact OD1-N 3.07Å; D77-E80 PolarHBondContact OD1-N 2.75Å; D77-G81 WeakPolarHBondContact O-CA 3.32Å; D77-G81 PolarHBondContact OD1-N 2.71Å; D77-G81 PolarHBondContact OD2-N 3.14Å; D77-G81 VanDerWaalsContact OD2-N 3.14Å; D77-N82 PolarHBondContact OD2-N 3.36Å; D77-N82 PolarHBondContact OD2-OD1 2.87Å; D77-G83 PolarHBondContact OD2-N 3.36Å; D77-R84 PolarHBondContact OD2-N 2.84Å; D77-G85 VanDerWaalsContact OD1-CA 3.28Å; D77-G85 WeakPolarHBondContact OD1-CA 3.3Å; D77-G85 PolarHBondContact OD2-N 3.41Å; D77-G85 VanDerWaalsContact OD2-N 3.13Å; D77-G86 PolarHBondContact OD1-N 3.49Å; D77-Q122 HydrophobicContact CB-CG 4.13Å
78F92.6Very high92.7Very high30 Ų3035.9 Ų35.913%0.13218%0.181CC..  trans-85.5-7.1172.364.5-99.3000112.7L42 T53 K55 P56 L57 G76 E87 S121L42-F78 HydrophobicContact CD2-CE1 4.04Å; T53-F78 HydrophobicContact CG2-CE2 4.32Å; K55-F78 HydrophobicContact CB-CD2 4.22Å; K55-F78 HydrophobicContact CB-CE2 4.16Å; P56-F78 WeakPolarHBondContact O-CD2 3.22Å; L57-F78 HydrophobicContact CD2-CE1 4.39Å; L57-F78 HydrophobicContact CD2-CZ 3.84Å; G76-F78 PolarHBondContact O-N 2.89Å; F78-E87 HydrophobicContact CZ-CB 4.02Å; F78-S121 VanDerWaalsContact CE1-OG 3.26Å; F78-S121 WeakPolarHBondContact CE1-OG 3.35Å
79S90.5Very high92.7Very high14 Ų1435 Ų3510%0.09818%0.175CC..SBendtrans-92.8-51.3-170.6-44.60000112.4T53 K55 D77 G86T53-S79 VanDerWaalsContact CG2-CB 3.45Å; T53-S79 VanDerWaalsContact CG2-OG 3.28Å; T53-S79 WeakPolarHBondContact CG2-OG 3.28Å; K55-S79 PolarHBondContact NZ-O 3.46Å; D77-S79 VanDerWaalsContact C-N 3.34Å; D77-S79 PolarHBondContact OD1-N 3.07Å; S79-G86 WeakPolarHBondContact OG-CA 3.32Å; S79-G86 PolarHBondContact OG-N 2.86Å
80E88.8Confident92.6Very high113 Ų11333.3 Ų33.353%0.52817%0.166SC..SBendtrans-115.7-20178.6-70.3-172.8-129.500112.7D77 N82D77-E80 PolarHBondContact OD1-N 2.75Å; E80-N82 VanDerWaalsContact CB-OD1 3.29Å; E80-N82 WeakPolarHBondContact CB-OD1 3.41Å; E80-N82 PolarHBondContact O-N 3.08Å; E80-N82 PolarHBondContact OE2-ND2 3.31Å; E80-N82 PolarHBondContact OE2-OD1 3.28Å
81G89.3Confident92.4Very high16 Ų1630.6 Ų30.617%0.16516%0.157CC..SBendtrans63.624.9-178.100000113.9H65 D77H65-G81 VanDerWaalsContact CB-O 3.29Å; H65-G81 WeakPolarHBondContact CB-O 3.36Å; D77-G81 WeakPolarHBondContact O-CA 3.32Å; D77-G81 PolarHBondContact OD1-N 2.71Å; D77-G81 PolarHBondContact OD2-N 3.14Å; D77-G81 VanDerWaalsContact OD2-N 3.14Å
82N89.4Confident92.2Very high73 Ų7329.8 Ų29.839%0.3916%0.162SC..SBendtrans-133.31.5-172.369.710.6000113.8D77 E80 R84D77-N82 PolarHBondContact OD2-N 3.36Å; D77-N82 PolarHBondContact OD2-OD1 2.87Å; E80-N82 VanDerWaalsContact CB-OD1 3.29Å; E80-N82 WeakPolarHBondContact CB-OD1 3.41Å; E80-N82 PolarHBondContact O-N 3.08Å; E80-N82 PolarHBondContact OE2-ND2 3.31Å; E80-N82 PolarHBondContact OE2-OD1 3.28Å; N82-R84 WeakPolarHBondContact OD1-CA 3.13Å; N82-R84 WeakPolarHBondContact OD1-CB 3.16Å; N82-R84 WeakPolarHBondContact OD1-CG 3.28Å; N82-R84 PolarHBondContact OD1-N 2.88Å
83G88.4Confident92.1Very high18 Ų1834.8 Ų34.819%0.18618%0.184CC..SBendtrans88.47.1-17700000114H65 D77 Q122H65-G83 PolarHBondContact CD2-N 3.2Å; H65-G83 VanDerWaalsContact NE2-CA 3.26Å; H65-G83 WeakPolarHBondContact NE2-CA 3.47Å; D77-G83 PolarHBondContact OD2-N 3.36Å; G83-Q122 PolarHBondContact O-NE2 2.8Å
84R89.9Confident92Very high165 Ų16535.6 Ų35.662%0.62319%0.188SC*.SBendtrans-103.1-26.8176.8-60.3-179.9168.7-158.8-4.2114.3D77 N82 R114D77-R84 PolarHBondContact OD2-N 2.84Å; N82-R84 WeakPolarHBondContact OD1-CA 3.13Å; N82-R84 WeakPolarHBondContact OD1-CB 3.16Å; N82-R84 WeakPolarHBondContact OD1-CG 3.28Å; N82-R84 PolarHBondContact OD1-N 2.88Å; R84-R114 VanDerWaalsContact CA-NH2 3.32Å; R84-R114 PolarHBondContact O-NH1 3.04Å; R84-R114 PolarHBondContact O-NH2 2.88Å
85G91.3Very high91.9Very high11 Ų1140.1 Ų40.111%0.11321%0.209CC..  trans-91.6-152.8-179.700000113.4D77 Q122D77-G85 VanDerWaalsContact OD1-CA 3.28Å; D77-G85 WeakPolarHBondContact OD1-CA 3.3Å; D77-G85 PolarHBondContact OD2-N 3.41Å; D77-G85 VanDerWaalsContact OD2-N 3.13Å; G85-Q122 PolarHBondContact O-NE2 2.86Å
86G91.8Very high91.8Very high8 Ų841.3 Ų41.38%0.08222%0.215CC..  trans89.2143.6-171.700000112.8D77 S79 S121D77-G86 PolarHBondContact OD1-N 3.49Å; S79-G86 WeakPolarHBondContact OG-CA 3.32Å; S79-G86 PolarHBondContact OG-N 2.86Å; G86-S121 WeakPolarHBondContact CA-OG 3.48Å
87E94.1Very high91.5Very high5 Ų543.8 Ų43.82%0.02323%0.227CC..  trans-145139.3-179.1-169.2-172.616700109K51 G52 T53 F78 G92 S121K51-E87 PolarHBondContact N-OE1 3.42Å; K51-E87 PolarHBondContact N-OE2 3.45Å; G52-E87 VanDerWaalsContact N-CD 3.35Å; G52-E87 PolarHBondContact N-OE1 3.16Å; G52-E87 PolarHBondContact N-OE2 3.19Å; T53-E87 VanDerWaalsContact CB-OE2 3.32Å; T53-E87 WeakPolarHBondContact CB-OE2 3.48Å; T53-E87 PolarHBondContact N-OE2 2.94Å; T53-E87 WeakPolarHBondContact OG1-CB 3.39Å; T53-E87 PolarHBondContact OG1-OE2 3.42Å; F78-E87 HydrophobicContact CZ-CB 4.02Å; E87-G92 VanDerWaalsContact CG-N 3.34Å; E87-G92 PolarHBondContact OE1-N 3.32Å; E87-S121 PolarHBondContact N-OG 3.35Å; E87-S121 WeakPolarHBondContact O-CB 3.45Å
88S95Very high91.2Very high0 Ų045.3 Ų45.30%024%0.237CC..  trans-75.3159.5175.972.20000112.4N38 Y90 G91 G92 F94N38-S88 VanDerWaalsContact OD1-CA 3.32Å; N38-S88 WeakPolarHBondContact OD1-CA 3.48Å; N38-S88 WeakPolarHBondContact OD1-CB 3.04Å; S88-Y90 PolarHBondContact O-N 2.73Å; S88-Y90 VanDerWaalsContact O-N 3.15Å; S88-G91 PolarHBondContact O-N 3.39Å; S88-G92 WeakPolarHBondContact CB-O 3.34Å; S88-G92 PolarHBondContact N-O 3.21Å; S88-G92 PolarHBondContact OG-O 3.44Å; S88-F94 VanDerWaalsContact CB-CD1 3.48Å
89I94.6Very high91.1Very high15 Ų1547.8 Ų47.88%0.07725%0.248CC..THydrogen-bonded Turntrans-61.2-21175.759.5162.6000114.5E37 N38 C41 L42 K47 G91E37-I89 HydrophobicContact CG-CD1 4.15Å; N38-I89 HydrophobicContact CB-CD1 4.16Å; N38-I89 HydrophobicContact CB-CG1 3.94Å; N38-I89 PolarHBondContact OD1-N 2.89Å; C41-I89 HydrophobicContact CB-CD1 4.26Å; C41-I89 HydrophobicContact CB-CG2 3.79Å; L42-I89 HydrophobicContact CD2-CG2 4.28Å; L42-I89 HydrophobicContact CG-CG2 3.99Å; K47-I89 HydrophobicContact CD-CB 3.81Å; K47-I89 HydrophobicContact CD-CD1 3.92Å; K47-I89 HydrophobicContact CD-CG1 4.42Å; K47-I89 HydrophobicContact CD-CG2 4.11Å; K47-I89 VanDerWaalsContact NZ-CD1 3.26Å; I89-G91 VanDerWaalsContact C-N 3.31Å
90Y92.6Very high91Very high77 Ų7750.7 Ų50.730%0.30227%0.273SS..THydrogen-bonded Turntrans-81.6-18.7-179.6-53.7-63.9000111.1K34 E37 N38 K51 S88 F94K34-Y90 WeakPolarHBondContact CA-OH 3.41Å; K34-Y90 HydrophobicContact CB-CE2 4.12Å; K34-Y90 PolarHBondContact O-OH 2.97Å; K34-Y90 VanDerWaalsContact O-OH 3.11Å; E37-Y90 PolarHBondContact OE2-OH 3.44Å; N38-Y90 HydrophobicContact CB-CE2 4.25Å; K51-Y90 PolarHBondContact NZ-O 3.02Å; S88-Y90 PolarHBondContact O-N 2.73Å; S88-Y90 VanDerWaalsContact O-N 3.15Å; Y90-F94 HydrophobicContact CD2-CB 4.29Å; Y90-F94 HydrophobicContact CD2-CD1 4.26Å; Y90-F94 HydrophobicContact CD2-CG 4.26Å
91G87.7Confident91.1Very high25 Ų2546.9 Ų46.926%0.25826%0.258SS..SBendtrans102.3122.2-176.700000111S88 I89S88-G91 PolarHBondContact O-N 3.39Å; I89-G91 VanDerWaalsContact C-N 3.31Å
92G89.4Confident91.3Very high30 Ų3051.8 Ų51.831%0.30927%0.274SS..SBendtrans67.2-132.5-171.200000112.5E87 S88E87-G92 VanDerWaalsContact CG-N 3.34Å; E87-G92 PolarHBondContact OE1-N 3.32Å; S88-G92 WeakPolarHBondContact CB-O 3.34Å; S88-G92 PolarHBondContact N-O 3.21Å; S88-G92 PolarHBondContact OG-O 3.44Å
93F93Very high91.6Very high107 Ų10748.4 Ų48.447%0.46926%0.256SS..  trans-110.5164.7-177.9-53.6-68.6000112.6N119F93-N119 CarbonylContact C-O 3.43Å; F93-N119 WeakPolarHBondContact CA-O 3.16Å; F93-N119 WeakPolarHBondContact CB-O 3.41Å
94F94.1Very high91.7Very high18 Ų1852.4 Ų52.48%0.07927%0.273CS..BIsolated β-bridgetrans-134.9163.1175.269.1-82.4000113.5T35 N38 S88 Y90 M111 D117 N119T35-F94 HydrophobicContact CG2-CE2 4.42Å; T35-F94 HydrophobicContact CG2-CZ 4.24Å; N38-F94 HydrophobicContact CB-CE1 4.22Å; N38-F94 HydrophobicContact CB-CZ 4.26Å; N38-F94 WeakPolarHBondContact ND2-CE1 3.23Å; S88-F94 VanDerWaalsContact CB-CD1 3.48Å; Y90-F94 HydrophobicContact CD2-CB 4.29Å; Y90-F94 HydrophobicContact CD2-CD1 4.26Å; Y90-F94 HydrophobicContact CD2-CG 4.26Å; F94-M111 HydrophobicContact CE1-CE 4.38Å; F94-M111 HydrophobicContact CZ-CE 4.27Å; F94-D117 CarbonylContact O-C 3.58Å; F94-D117 VanDerWaalsContact O-C 3.28Å; F94-N119 HydrophobicContact CD1-CB 3.8Å; F94-N119 WeakPolarHBondContact CD1-O 3.22Å; F94-N119 HydrophobicContact CD2-CB 4.02Å; F94-N119 HydrophobicContact CE1-CB 3.51Å; F94-N119 WeakPolarHBondContact CE1-O 3.37Å; F94-N119 HydrophobicContact CE2-CB 3.75Å; F94-N119 HydrophobicContact CG-CB 4.05Å; F94-N119 HydrophobicContact CZ-CB 3.49Å; F94-N119 VanDerWaalsContact CZ-CB 3.49Å; F94-N119 PolarHBondContact N-O 2.64Å; F94-N119 WeakPolarHBondContact O-CB 3.4Å; F94-N119 PolarHBondContact O-N 2.59Å; F94-N119 PolarHBondContact O-ND2 3.06Å
95E94.1Very high91.8Very high117 Ų11751.6 Ų51.655%0.54727%0.274SS..  trans-62.2157.8-176.5-60.8160.415700113.8K34 E97 D117 N119K34-E95 IonicContact NZ-OE2 3.23Å; K34-E95 PolarHBondContact NZ-OE2 2.94Å; E95-E97 PolarHBondContact O-N 3.39Å; E95-D117 VanDerWaalsContact CA-OD1 3.24Å; E95-D117 WeakPolarHBondContact CA-OD1 3.31Å; E95-N119 PolarHBondContact O-ND2 3.26Å
96D92.3Very high91.9Very high25 Ų2554.7 Ų54.713%0.13429%0.288CS..  trans-80.5109.1172.7-70.7-56.7000111.2F99 N113 K116 D117 N119 V138D96-F99 HydrophobicContact CB-CE1 4.34Å; D96-F99 HydrophobicContact CB-CE2 4.11Å; D96-F99 HydrophobicContact CB-CZ 3.56Å; D96-N113 PolarHBondContact OD1-ND2 2.74Å; D96-K116 WeakPolarHBondContact OD2-CA 3.33Å; D96-D117 PolarHBondContact N-OD1 2.93Å; D96-D117 PolarHBondContact OD2-N 3.41Å; D96-N119 PolarHBondContact OD1-ND2 3.01Å; D96-V138 HydrophobicContact CB-CG2 3.81Å; D96-V138 WeakPolarHBondContact OD1-CG2 3.06Å
97E88.9Confident92.1Very high51 Ų5155.6 Ų55.624%0.23829%0.289CS..  trans-69.7-50.1-173.1-73.2-171.6111.700115.4C32 P33 K34 T35 E95C32-E97 WeakPolarHBondContact CA-OE2 3.46Å; C32-E97 WeakPolarHBondContact CB-OE2 3.43Å; P33-E97 WeakPolarHBondContact CD-OE1 3.31Å; P33-E97 WeakPolarHBondContact CG-OE1 3.28Å; K34-E97 VanDerWaalsContact CB-CD 3.49Å; K34-E97 HydrophobicContact CB-CG 4.25Å; K34-E97 VanDerWaalsContact CB-OE1 3.24Å; K34-E97 WeakPolarHBondContact CB-OE1 3.27Å; K34-E97 HydrophobicContact CD-CG 4.09Å; K34-E97 HydrophobicContact CG-CG 4.46Å; K34-E97 WeakPolarHBondContact CG-OE1 3.31Å; K34-E97 VanDerWaalsContact N-CD 3.33Å; K34-E97 PolarHBondContact N-OE1 2.86Å; K34-E97 PolarHBondContact N-OE2 3.26Å; K34-E97 VanDerWaalsContact N-OE2 3.17Å; T35-E97 VanDerWaalsContact CB-OE2 3.29Å; T35-E97 WeakPolarHBondContact CB-OE2 3.33Å; T35-E97 PolarHBondContact N-OE2 2.92Å; T35-E97 PolarHBondContact OG1-OE2 3.39Å; E95-E97 PolarHBondContact O-N 3.39Å
98S87.6Confident92.2Very high33 Ų3355.8 Ų55.823%0.23129%0.29CS..  trans-163.3131.9-169.3-178.50000112.6A100S98-A100 WeakPolarHBondContact OG-CB 3.49Å; S98-A100 PolarHBondContact OG-N 3.35Å
99F90.2Very high92.2Very high82 Ų8255.8 Ų55.836%0.3629%0.29SS..  trans-102.922.3173.6-54.9-72.3000112.4D96 V101 V138D96-F99 HydrophobicContact CB-CE1 4.34Å; D96-F99 HydrophobicContact CB-CE2 4.11Å; D96-F99 HydrophobicContact CB-CZ 3.56Å; F99-V101 VanDerWaalsContact C-N 3.27Å; F99-V101 PolarHBondContact O-N 3.25Å; F99-V138 HydrophobicContact CD1-CG2 4.31Å; F99-V138 HydrophobicContact CE1-CG2 3.86Å; F99-V138 HydrophobicContact CZ-CG2 4.34Å
100A88.9Confident92.3Very high75 Ų7555 Ų5562%0.6229%0.287SS*.  trans-65.6-27.5-178.600000113.4I31 S98I31-A100 HydrophobicContact CG2-CB 4.07Å; S98-A100 WeakPolarHBondContact OG-CB 3.49Å; S98-A100 PolarHBondContact OG-N 3.35Å
101V90.8Very high92.4Very high34 Ų3451.4 Ų51.421%0.20627%0.272CS..SBendtrans-99.1125.8174.6-176.70000109.4F28 I31 F99 V139F28-V101 HydrophobicContact CD2-CG2 4.27Å; F28-V101 HydrophobicContact CE2-CG1 4.21Å; I31-V101 HydrophobicContact CD1-CG2 3.63Å; F99-V101 VanDerWaalsContact C-N 3.27Å; F99-V101 PolarHBondContact O-N 3.25Å; V101-V139 HydrophobicContact CB-CB 4Å; V101-V139 HydrophobicContact CB-CG1 4.14Å; V101-V139 HydrophobicContact CG1-CB 3.92Å; V101-V139 HydrophobicContact CG1-CG1 3.56Å
102K94.1Very high92.7Very high119 Ų11950.8 Ų50.852%0.51727%0.265SS..  trans-99.9153.6-178.5-68.9-172.3173.1-163.50112.2N104 L108 D134K102-N104 PolarHBondContact O-N 3.17Å; K102-L108 VanDerWaalsContact O-CD1 3.31Å; K102-L108 WeakPolarHBondContact O-CD1 3.36Å; K102-D134 WeakPolarHBondContact CA-OD1 3.25Å; K102-D134 VanDerWaalsContact CB-OD2 3.29Å; K102-D134 WeakPolarHBondContact CB-OD2 3.21Å; K102-D134 VanDerWaalsContact CD-OD2 3.32Å; K102-D134 WeakPolarHBondContact CD-OD2 3.28Å; K102-D134 VanDerWaalsContact CG-OD2 3.29Å; K102-D134 WeakPolarHBondContact CG-OD2 3.38Å
103H93.9Very high92.9Very high1 Ų150.4 Ų50.41%0.00526%0.256CS..SBendtrans-75.239.7179.2-56.782.7000113.2K105 S110 F124 P129 T130 L133 D134 H137 V139H103-K105 VanDerWaalsContact C-N 3.29Å; H103-K105 PolarHBondContact O-N 3.47Å; H103-S110 PolarHBondContact NE2-OG 3.35Å; H103-F124 AromaticContact NE2-CZ 3.75Å; H103-P129 CarbonylContact O-C 3.57Å; H103-P129 VanDerWaalsContact O-CA 3.28Å; H103-P129 WeakPolarHBondContact O-CA 3.27Å; H103-T130 WeakPolarHBondContact CB-O 3.46Å; H103-T130 WeakPolarHBondContact CB-OG1 3.31Å; H103-T130 PolarHBondContact O-N 3.36Å; H103-L133 PolarHBondContact CE1-O 2.87Å; H103-D134 IonicContact CE1-OD1 3.82Å; H103-D134 IonicContact CG-OD1 3.35Å; H103-D134 PolarHBondContact N-OD1 3.06Å; H103-D134 IonicContact ND1-OD1 2.91Å; H103-D134 PolarHBondContact ND1-OD1 3.02Å; H103-H137 PolarHBondContact CE1-O 3.2Å; H103-V139 VanDerWaalsContact CE1-CG2 3.41Å; H103-V139 WeakPolarHBondContact CE1-CG2 3.33Å; H103-V139 VanDerWaalsContact NE2-CG2 3.33Å; H103-V139 WeakPolarHBondContact NE2-CG2 3.31Å
104N92.1Very high92.8Very high102 Ų10252.5 Ų52.555%0.54526%0.261SS..  trans-85.87.3-175.7-71.2-25.2000113.9K102K102-N104 PolarHBondContact O-N 3.17Å
105K91.4Very high92.6Very high148 Ų14853.3 Ų53.364%0.64327%0.274SS*.SBendtrans-142.5155.1-177.7-63.7-174.5178-176.10110.6H103 L108 T126H103-K105 VanDerWaalsContact C-N 3.29Å; H103-K105 PolarHBondContact O-N 3.47Å; K105-L108 HydrophobicContact CB-CD1 3.98Å; K105-L108 HydrophobicContact CB-CD2 4.42Å; K105-L108 HydrophobicContact CB-CG 4.06Å; K105-L108 WeakPolarHBondContact O-CD1 3.44Å; K105-L108 WeakPolarHBondContact O-CG 3.27Å; K105-T126 PolarHBondContact O-OG1 3.41Å
106D93.4Very high92.4Very high76 Ų7656.2 Ų56.241%0.40628%0.284SS..THydrogen-bonded Turntrans-73.9156.8172.8-45.5-28.8000110.3L108 K128 P129D106-L108 PolarHBondContact O-N 3.15Å; D106-K128 WeakPolarHBondContact OD1-CA 3.39Å; D106-P129 WeakPolarHBondContact OD1-CD 3.11Å
107Y95.4Very high92.3Very high27 Ų2758.9 Ų58.911%0.10630%0.299CS..THydrogen-bonded Turntrans57.727.7177.7-39.3-72.2000115.1T126 H142 V143 Q147 V150 Q151Y107-T126 WeakPolarHBondContact CA-O 3.36Å; Y107-T126 PolarHBondContact N-O 3.22Å; Y107-T126 PolarHBondContact N-OG1 2.96Å; Y107-H142 CarbonylContact O-C 3.49Å; Y107-H142 WeakPolarHBondContact O-CA 3.41Å; Y107-V143 PolarHBondContact O-N 3.48Å; Y107-Q147 HydrophobicContact CD1-CB 4.39Å; Y107-Q147 HydrophobicContact CD1-CG 4.28Å; Y107-Q147 HydrophobicContact CD2-CB 4.3Å; Y107-Q147 HydrophobicContact CD2-CG 3.79Å; Y107-Q147 HydrophobicContact CE1-CB 4.23Å; Y107-Q147 HydrophobicContact CE2-CB 4.16Å; Y107-Q147 HydrophobicContact CE2-CG 4.13Å; Y107-Q147 HydrophobicContact CG-CB 4.43Å; Y107-Q147 HydrophobicContact CG-CG 3.89Å; Y107-V150 HydrophobicContact CD1-CB 4.21Å; Y107-V150 HydrophobicContact CD1-CG1 3.95Å; Y107-V150 HydrophobicContact CE1-CB 4.2Å; Y107-V150 HydrophobicContact CE1-CG1 3.98Å; Y107-Q151 PolarHBondContact OH-NE2 3.42Å
108L96.1Very high92.5Very high9 Ų958.3 Ų58.35%0.04730%0.299CS..EExtended strand (participates in β ladder)trans-75.2139.9164.6-65.4174.1000110.3K102 K105 D106 I125 T126 V139 H142K102-L108 VanDerWaalsContact O-CD1 3.31Å; K102-L108 WeakPolarHBondContact O-CD1 3.36Å; K105-L108 HydrophobicContact CB-CD1 3.98Å; K105-L108 HydrophobicContact CB-CD2 4.42Å; K105-L108 HydrophobicContact CB-CG 4.06Å; K105-L108 WeakPolarHBondContact O-CD1 3.44Å; K105-L108 WeakPolarHBondContact O-CG 3.27Å; D106-L108 PolarHBondContact O-N 3.15Å; L108-I125 WeakPolarHBondContact O-CA 3.32Å; L108-T126 PolarHBondContact N-OG1 2.98Å; L108-T126 PolarHBondContact O-N 2.54Å; L108-T126 PolarHBondContact O-OG1 2.98Å; L108-V139 HydrophobicContact CB-CG1 4.11Å; L108-V139 HydrophobicContact CD1-CG1 4.46Å; L108-V139 HydrophobicContact CD2-CG1 4.3Å; L108-H142 HydrophobicContact CD2-CB 3.99Å
109L96Very high92.8Very high0 Ų056.8 Ų56.80%029%0.288CS..EExtended strand (participates in β ladder)trans-100.8125.3176.4175.767.5000109.7V25 L27 F39 F123 I125 F140 G141V25-L109 HydrophobicContact CG1-CB 4.29Å; V25-L109 HydrophobicContact CG1-CD2 3.56Å; L27-L109 HydrophobicContact CD2-CD2 4.05Å; F39-L109 HydrophobicContact CD1-CD2 4.34Å; F39-L109 HydrophobicContact CD2-CD2 4.2Å; F39-L109 HydrophobicContact CE1-CD2 3.84Å; F39-L109 HydrophobicContact CE2-CD1 4.15Å; F39-L109 HydrophobicContact CE2-CD2 3.69Å; F39-L109 HydrophobicContact CE2-CG 4.5Å; F39-L109 HydrophobicContact CG-CD2 4.49Å; F39-L109 HydrophobicContact CZ-CD1 4.44Å; F39-L109 HydrophobicContact CZ-CD2 3.46Å; F39-L109 VanDerWaalsContact CZ-CD2 3.46Å; L109-F123 HydrophobicContact CD1-CB 3.95Å; L109-F123 HydrophobicContact CD1-CD2 3.44Å; L109-F123 VanDerWaalsContact CD1-CD2 3.44Å; L109-F123 HydrophobicContact CD1-CE2 4.24Å; L109-F123 HydrophobicContact CD1-CG 3.97Å; L109-I125 HydrophobicContact CD1-CG1 3.82Å; L109-F140 HydrophobicContact CD1-CE1 4.48Å; L109-F140 HydrophobicContact CD1-CZ 4.08Å; L109-F140 HydrophobicContact CD2-CD2 4.25Å; L109-F140 HydrophobicContact CD2-CE1 4.35Å; L109-F140 HydrophobicContact CD2-CE2 3.42Å; L109-F140 VanDerWaalsContact CD2-CE2 3.42Å; L109-F140 HydrophobicContact CD2-CZ 3.5Å; L109-F140 VanDerWaalsContact CD2-CZ 3.5Å; L109-F140 HydrophobicContact CG-CE1 3.87Å; L109-F140 HydrophobicContact CG-CE2 3.86Å; L109-F140 HydrophobicContact CG-CZ 3.48Å; L109-F140 VanDerWaalsContact CG-CZ 3.48Å; L109-F140 PolarHBondContact O-N 2.65Å; L109-G141 PolarHBondContact N-O 3.2Å; L109-G141 PolarHBondContact O-N 2.78Å
110S95.6Very high93Very high0 Ų053 Ų530%027%0.273CS..EExtended strand (participates in β ladder)trans-139.9150.7-170.8-1650000111.5H103 F123 F124 H137 V138H103-S110 PolarHBondContact NE2-OG 3.35Å; S110-F123 WeakPolarHBondContact O-CA 3.32Å; S110-F124 VanDerWaalsContact CB-CZ 3.44Å; S110-F124 PolarHBondContact N-O 3.42Å; S110-F124 WeakPolarHBondContact O-CD1 3.47Å; S110-F124 PolarHBondContact O-N 3.02Å; S110-H137 WeakPolarHBondContact OG-CB 3.39Å; S110-V138 WeakPolarHBondContact CA-O 3.42Å; S110-V138 PolarHBondContact OG-O 3.27Å
111M95.4Very high93.3Very high0 Ų049.5 Ų49.50%024%0.243CC..EExtended strand (participates in β ladder)trans-77.1131.4-177.7-73.4-56.2-63.400111.9T35 F94 N119 G120 Q122 F124 H137 V138 F140T35-M111 HydrophobicContact CG2-CG 3.43Å; T35-M111 VanDerWaalsContact CG2-CG 3.43Å; T35-M111 HydrophobicContact CG2-SD 3.85Å; F94-M111 HydrophobicContact CE1-CE 4.38Å; F94-M111 HydrophobicContact CZ-CE 4.27Å; M111-N119 VanDerWaalsContact CB-OD1 3.24Å; M111-N119 WeakPolarHBondContact CB-OD1 3.29Å; M111-N119 HydrophobicContact CE-CB 4.11Å; M111-G120 VanDerWaalsContact CE-O 3.25Å; M111-G120 WeakPolarHBondContact CE-O 3.29Å; M111-Q122 VanDerWaalsContact CE-O 3.28Å; M111-Q122 WeakPolarHBondContact CE-O 3.24Å; M111-F124 WeakPolarHBondContact O-CE1 3.5Å; M111-H137 PolarHBondContact O-ND1 3.4Å; M111-V138 PolarHBondContact N-O 2.86Å; M111-F140 HydrophobicContact CB-CE1 4.48Å; M111-F140 HydrophobicContact CG-CD1 3.75Å; M111-F140 HydrophobicContact CG-CE1 3.63Å; M111-F140 HydrophobicContact SD-CD1 4.04Å; M111-F140 HydrophobicContact SD-CE1 3.37Å; M111-F140 WeakPolarHBondContact SD-CE1 3.23Å; M111-F140 HydrophobicContact SD-CZ 3.84Å
112A94.8Very high93.5Very high12 Ų1248.6 Ų48.610%0.09924%0.237CC..  trans-86.6114.1168.900000109.2Q74 Q122 F124Q74-A112 HydrophobicContact CG-CB 4.49Å; A112-Q122 HydrophobicContact CB-CB 3.77Å; A112-Q122 PolarHBondContact N-O 3.29Å; A112-F124 HydrophobicContact CB-CD1 4.17Å
113N93.4Very high93.6Very high22 Ų2243 Ų4312%0.11821%0.212CC..  trans-116.2-179.8176.565.619000110.3D96 V136 H137D96-N113 PolarHBondContact OD1-ND2 2.74Å; N113-V136 PolarHBondContact ND2-O 2.78Å; N113-H137 PolarHBondContact OD1-CE1 2.91Å; N113-H137 PolarHBondContact OD1-ND1 2.78Å
114R90Very high93.8Very high152 Ų15243.3 Ų43.357%0.57421%0.214SC*.SBendtrans-120.922.3-177.6-70.9170.3134.8164.2-8.4112.1R84 T118R84-R114 VanDerWaalsContact CA-NH2 3.32Å; R84-R114 PolarHBondContact O-NH1 3.04Å; R84-R114 PolarHBondContact O-NH2 2.88Å; R114-T118 WeakPolarHBondContact CA-OG1 3.42Å; R114-T118 PolarHBondContact N-OG1 3.28Å
115G89.6Confident94Very high34 Ų3438.5 Ų38.535%0.35119%0.188SC..SBendtrans127.7174.6-16100000110.1T118G115-T118 PolarHBondContact N-OG1 2.96Å; G115-T118 PolarHBondContact O-OG1 3.22Å
116K89.9Confident94.2Very high178 Ų17831.4 Ų31.477%0.77416%0.158SC*.THydrogen-bonded Turntrans-53.5141.3179.4-58.8-175.9177.8-172.80111.5D96 T118D96-K116 WeakPolarHBondContact OD2-CA 3.33Å; K116-T118 PolarHBondContact O-N 3.16Å; K116-T118 VanDerWaalsContact O-N 3.14Å
117D89.8Confident94.3Very high81 Ų8128.1 Ų28.143%0.43314%0.14SC..THydrogen-bonded Turntrans59.726.7169.1-51.7-60.7000114.6F94 E95 D96F94-D117 CarbonylContact O-C 3.58Å; F94-D117 VanDerWaalsContact O-C 3.28Å; E95-D117 VanDerWaalsContact CA-OD1 3.24Å; E95-D117 WeakPolarHBondContact CA-OD1 3.31Å; D96-D117 PolarHBondContact N-OD1 2.93Å; D96-D117 PolarHBondContact OD2-N 3.41Å
118T93.3Very high94.2Very high40 Ų4031.1 Ų31.125%0.24515%0.154CC..  trans-113.834.9178.258.70000113.2R114 G115 K116 G120R114-T118 WeakPolarHBondContact CA-OG1 3.42Å; R114-T118 PolarHBondContact N-OG1 3.28Å; G115-T118 PolarHBondContact N-OG1 2.96Å; G115-T118 PolarHBondContact O-OG1 3.22Å; K116-T118 PolarHBondContact O-N 3.16Å; K116-T118 VanDerWaalsContact O-N 3.14Å; T118-G120 PolarHBondContact O-N 2.91Å
119N94.4Very high94.1Very high0 Ų034.2 Ų34.20%017%0.174CC..BIsolated β-bridgetrans-71.2125.7178.2-64.9-56.3000111.1F93 F94 E95 D96 M111F93-N119 CarbonylContact C-O 3.43Å; F93-N119 WeakPolarHBondContact CA-O 3.16Å; F93-N119 WeakPolarHBondContact CB-O 3.41Å; F94-N119 HydrophobicContact CD1-CB 3.8Å; F94-N119 WeakPolarHBondContact CD1-O 3.22Å; F94-N119 HydrophobicContact CD2-CB 4.02Å; F94-N119 HydrophobicContact CE1-CB 3.51Å; F94-N119 WeakPolarHBondContact CE1-O 3.37Å; F94-N119 HydrophobicContact CE2-CB 3.75Å; F94-N119 HydrophobicContact CG-CB 4.05Å; F94-N119 HydrophobicContact CZ-CB 3.49Å; F94-N119 VanDerWaalsContact CZ-CB 3.49Å; F94-N119 PolarHBondContact N-O 2.64Å; F94-N119 WeakPolarHBondContact O-CB 3.4Å; F94-N119 PolarHBondContact O-N 2.59Å; F94-N119 PolarHBondContact O-ND2 3.06Å; E95-N119 PolarHBondContact O-ND2 3.26Å; D96-N119 PolarHBondContact OD1-ND2 3.01Å; M111-N119 VanDerWaalsContact CB-OD1 3.24Å; M111-N119 WeakPolarHBondContact CB-OD1 3.29Å; M111-N119 HydrophobicContact CE-CB 4.11Å
120G93.9Very high93.9Very high4 Ų434.3 Ų34.34%0.04118%0.175CC..  trans-114.6-126.9178.600000112N38 M111 T118N38-G120 PolarHBondContact ND2-O 3.23Å; M111-G120 VanDerWaalsContact CE-O 3.25Å; M111-G120 WeakPolarHBondContact CE-O 3.29Å; T118-G120 PolarHBondContact O-N 2.91Å
121S95.4Very high93.8Very high0 Ų037.8 Ų37.80%020%0.197CC..SBendtrans-102.3-8.7167.360.90000113.8Y59 G76 F78 G86 E87Y59-S121 VanDerWaalsContact CE1-O 3.27Å; Y59-S121 WeakPolarHBondContact CE1-O 3.36Å; Y59-S121 PolarHBondContact OH-O 2.86Å; G76-S121 WeakPolarHBondContact CA-O 3.48Å; G76-S121 CarbonylContact O-C 3.54Å; G76-S121 WeakPolarHBondContact O-CB 3.37Å; G76-S121 PolarHBondContact O-OG 3.25Å; F78-S121 VanDerWaalsContact CE1-OG 3.26Å; F78-S121 WeakPolarHBondContact CE1-OG 3.35Å; G86-S121 WeakPolarHBondContact CA-OG 3.48Å; E87-S121 PolarHBondContact N-OG 3.35Å; E87-S121 WeakPolarHBondContact O-CB 3.45Å
122Q96.3Very high93.6Very high16 Ų1643.7 Ų43.78%0.07523%0.225CC..  trans-72.4138.3-178.1-62.6-167.740.200111.5G75 D77 G83 G85 M111 A112G75-Q122 WeakPolarHBondContact O-CA 3.28Å; D77-Q122 HydrophobicContact CB-CG 4.13Å; G83-Q122 PolarHBondContact O-NE2 2.8Å; G85-Q122 PolarHBondContact O-NE2 2.86Å; M111-Q122 VanDerWaalsContact CE-O 3.28Å; M111-Q122 WeakPolarHBondContact CE-O 3.24Å; A112-Q122 HydrophobicContact CB-CB 3.77Å; A112-Q122 PolarHBondContact N-O 3.29Å
123F96.5Very high93.5Very high0 Ų044.2 Ų44.20%023%0.226CC..EExtended strand (participates in β ladder)trans-141161.3-179.766.6-94.8000110.5F11 F39 Y59 F64 Q74 G75 L109 S110 I170F11-F123 HydrophobicContact CD2-CZ 4.47Å; F11-F123 HydrophobicContact CE2-CE1 4.27Å; F11-F123 AromaticContact CE2-CE2 3.82Å; F11-F123 HydrophobicContact CE2-CE2 3.82Å; F11-F123 AromaticContact CE2-CZ 3.45Å; F11-F123 HydrophobicContact CE2-CZ 3.45Å; F11-F123 VanDerWaalsContact CE2-CZ 3.45Å; F11-F123 AromaticContact CZ-CE1 3.95Å; F11-F123 HydrophobicContact CZ-CE1 3.95Å; F11-F123 HydrophobicContact CZ-CE2 4.34Å; F11-F123 AromaticContact CZ-CZ 3.58Å; F11-F123 HydrophobicContact CZ-CZ 3.58Å; F39-F123 HydrophobicContact CD2-CD1 4.24Å; F39-F123 HydrophobicContact CD2-CG 4.49Å; F39-F123 HydrophobicContact CE2-CB 4.47Å; F39-F123 AromaticContact CE2-CD1 3.76Å; F39-F123 HydrophobicContact CE2-CD1 3.76Å; F39-F123 HydrophobicContact CE2-CD2 4.26Å; F39-F123 AromaticContact CE2-CE1 3.96Å; F39-F123 HydrophobicContact CE2-CE1 3.96Å; F39-F123 HydrophobicContact CE2-CE2 4.44Å; F39-F123 AromaticContact CE2-CG 3.91Å; F39-F123 HydrophobicContact CE2-CG 3.91Å; F39-F123 HydrophobicContact CE2-CZ 4.3Å; Y59-F123 HydrophobicContact CD1-CE1 4.13Å; Y59-F123 HydrophobicContact CD2-CE1 4.47Å; Y59-F123 AromaticContact CE1-CD1 3.98Å; Y59-F123 HydrophobicContact CE1-CD1 3.98Å; Y59-F123 AromaticContact CE1-CE1 3.78Å; Y59-F123 HydrophobicContact CE1-CE1 3.78Å; Y59-F123 HydrophobicContact CE2-CD1 4.38Å; Y59-F123 HydrophobicContact CE2-CE1 4.13Å; Y59-F123 HydrophobicContact CG-CE1 4.46Å; Y59-F123 AromaticContact CZ-CD1 3.74Å; Y59-F123 AromaticContact CZ-CE1 3.76Å; F64-F123 AromaticContact CE1-CE2 3.94Å; F64-F123 HydrophobicContact CE1-CE2 3.94Å; F64-F123 HydrophobicContact CE1-CZ 4.12Å; F64-F123 HydrophobicContact CZ-CE2 4.37Å; F64-F123 HydrophobicContact CZ-CZ 4.24Å; Q74-F123 WeakPolarHBondContact CA-O 3.03Å; G75-F123 PolarHBondContact N-O 3.24Å; G75-F123 PolarHBondContact O-N 2.86Å; G75-F123 VanDerWaalsContact O-N 3.09Å; L109-F123 HydrophobicContact CD1-CB 3.95Å; L109-F123 HydrophobicContact CD1-CD2 3.44Å; L109-F123 VanDerWaalsContact CD1-CD2 3.44Å; L109-F123 HydrophobicContact CD1-CE2 4.24Å; L109-F123 HydrophobicContact CD1-CG 3.97Å; S110-F123 WeakPolarHBondContact O-CA 3.32Å; F123-I170 HydrophobicContact CZ-CD1 4.35Å
124F96.5Very high93.4Very high9 Ų945 Ų454%0.03923%0.23CC..EExtended strand (participates in β ladder)trans-133.6149.8168.165.6-84.6000112.3M72 I73 Q74 H103 S110 M111 A112 T126 L133 H137M72-F124 HydrophobicContact CB-CB 4.46Å; M72-F124 HydrophobicContact CB-CD2 3.96Å; M72-F124 HydrophobicContact CG-CB 4.43Å; M72-F124 HydrophobicContact CG-CD2 4.11Å; M72-F124 HydrophobicContact SD-CB 3.88Å; M72-F124 HydrophobicContact SD-CG 4.45Å; I73-F124 CarbonylContact O-C 3.29Å; I73-F124 WeakPolarHBondContact O-CA 3.35Å; I73-F124 VanDerWaalsContact O-CB 3.31Å; I73-F124 WeakPolarHBondContact O-CB 3.37Å; Q74-F124 HydrophobicContact CB-CB 4.19Å; H103-F124 AromaticContact NE2-CZ 3.75Å; S110-F124 VanDerWaalsContact CB-CZ 3.44Å; S110-F124 PolarHBondContact N-O 3.42Å; S110-F124 WeakPolarHBondContact O-CD1 3.47Å; S110-F124 PolarHBondContact O-N 3.02Å; M111-F124 WeakPolarHBondContact O-CE1 3.5Å; A112-F124 HydrophobicContact CB-CD1 4.17Å; F124-T126 HydrophobicContact CD2-CG2 4.13Å; F124-T126 HydrophobicContact CE2-CG2 3.84Å; F124-L133 HydrophobicContact CE2-CD1 3.57Å; F124-L133 HydrophobicContact CZ-CD1 3.58Å; F124-H137 HydrophobicContact CE1-CB 4.05Å; F124-H137 AromaticContact CE1-CG 3.83Å; F124-H137 AromaticContact CE1-ND1 3.8Å; F124-H137 HydrophobicContact CZ-CB 4Å; F124-H137 AromaticContact CZ-CG 3.99Å
125I96.6Very high93.3Very high0 Ų040.1 Ų40.10%023%0.226CC..EExtended strand (participates in β ladder)trans-109.3122.2171-59.3170.1000107M72 I73 L108 L109 V143 V150M72-I125 CarbonylContact C-O 3.49Å; M72-I125 VanDerWaalsContact CA-O 3.24Å; M72-I125 WeakPolarHBondContact CA-O 3.45Å; M72-I125 VanDerWaalsContact CB-O 3.28Å; M72-I125 WeakPolarHBondContact CB-O 3.21Å; I73-I125 HydrophobicContact CD1-CB 4.33Å; I73-I125 HydrophobicContact CD1-CD1 4.34Å; I73-I125 HydrophobicContact CG1-CB 3.87Å; I73-I125 PolarHBondContact N-O 3.15Å; I73-I125 PolarHBondContact O-N 2.78Å; L108-I125 WeakPolarHBondContact O-CA 3.32Å; L109-I125 HydrophobicContact CD1-CG1 3.82Å; I125-V143 HydrophobicContact CD1-CG2 4.25Å; I125-V143 HydrophobicContact CG2-CG2 3.84Å; I125-V150 HydrophobicContact CG2-CG1 4.3Å; I125-V150 HydrophobicContact CG2-CG2 4.43Å
126T96.1Very high93.4Very high0 Ų042 Ų420%023%0.231CC..EExtended strand (participates in β ladder)trans-70.2148.8176.1510000111.7K105 Y107 L108 F124 T130K105-T126 PolarHBondContact O-OG1 3.41Å; Y107-T126 WeakPolarHBondContact CA-O 3.36Å; Y107-T126 PolarHBondContact N-O 3.22Å; Y107-T126 PolarHBondContact N-OG1 2.96Å; L108-T126 PolarHBondContact N-OG1 2.98Å; L108-T126 PolarHBondContact O-N 2.54Å; L108-T126 PolarHBondContact O-OG1 2.98Å; F124-T126 HydrophobicContact CD2-CG2 4.13Å; F124-T126 HydrophobicContact CE2-CG2 3.84Å; T126-T130 HydrophobicContact CG2-CG2 4.34Å
127T94.7Very high93.6Very high7 Ų734.9 Ų34.94%0.04320%0.2CC..SBendtrans-117.6-8.6171.958.90000113F71 V150 E154F71-T127 VanDerWaalsContact C-OG1 3.27Å; F71-T127 PolarHBondContact N-OG1 3.15Å; F71-T127 PolarHBondContact O-N 2.91Å; F71-T127 PolarHBondContact O-OG1 3.37Å; T127-V150 HydrophobicContact CG2-CG1 3.71Å; T127-E154 VanDerWaalsContact CB-OE1 3.23Å; T127-E154 WeakPolarHBondContact CB-OE1 3.13Å; T127-E154 HydrophobicContact CG2-CB 4.48Å; T127-E154 HydrophobicContact CG2-CG 4.34Å; T127-E154 PolarHBondContact OG1-OE1 2.94Å
128K94.1Very high93.8Very high90 Ų9031 Ų3139%0.39118%0.18SC..SBendtrans-138.4166.9172.6-71.5-156.5-178.1174.50110D70 D106 T130D70-K128 HydrophobicContact CB-CD 4.12Å; D70-K128 VanDerWaalsContact CG-NZ 3.32Å; D70-K128 WeakPolarHBondContact O-CD 3.44Å; D70-K128 WeakPolarHBondContact OD1-CE 3.48Å; D70-K128 IonicContact OD1-NZ 3.03Å; D70-K128 PolarHBondContact OD1-NZ 3.32Å; D106-K128 WeakPolarHBondContact OD1-CA 3.39Å; K128-T130 PolarHBondContact O-N 3.29Å
129P93.9Very high93.9Very high73 Ų7329.1 Ų29.147%0.47417%0.168SC..  trans-70128.817129.8-35.2000110.3H103 D106 P131H103-P129 CarbonylContact O-C 3.57Å; H103-P129 VanDerWaalsContact O-CA 3.28Å; H103-P129 WeakPolarHBondContact O-CA 3.27Å; D106-P129 WeakPolarHBondContact OD1-CD 3.11Å; P129-P131 VanDerWaalsContact C-CD 3.41Å; P129-P131 WeakPolarHBondContact O-CD 3.37Å
130T92.6Very high94Very high3 Ų329.1 Ų29.12%0.01817%0.168CC..  trans-125.459-17460.40000112.2F71 H103 T126 K128 H132 L133F71-T130 HydrophobicContact CD2-CG2 3.45Å; F71-T130 VanDerWaalsContact CD2-CG2 3.45Å; F71-T130 HydrophobicContact CE2-CG2 3.46Å; F71-T130 VanDerWaalsContact CE2-CG2 3.46Å; H103-T130 WeakPolarHBondContact CB-O 3.46Å; H103-T130 WeakPolarHBondContact CB-OG1 3.31Å; H103-T130 PolarHBondContact O-N 3.36Å; T126-T130 HydrophobicContact CG2-CG2 4.34Å; K128-T130 PolarHBondContact O-N 3.29Å; T130-H132 PolarHBondContact O-N 2.81Å; T130-L133 WeakPolarHBondContact O-CB 3.2Å; T130-L133 PolarHBondContact O-N 2.95Å; T130-L133 WeakPolarHBondContact OG1-CD1 3.27Å
131P93Very high94.1Very high72 Ų7229 Ų2947%0.46817%0.166SC..G310 helixtrans-63.1-11.7-172.826.9-36.6000114.5P129 L133 D134P129-P131 VanDerWaalsContact C-CD 3.41Å; P129-P131 WeakPolarHBondContact O-CD 3.37Å; P131-L133 PolarHBondContact O-N 2.96Å; P131-D134 WeakPolarHBondContact O-CB 3.49Å; P131-D134 PolarHBondContact O-N 2.93Å
132H90.8Very high94.1Very high125 Ų12531.6 Ų31.658%0.57918%0.178SC*.G310 helixtrans-72.5-5.2171.162.7-97.8000113.9F71 T130F71-H132 AromaticContact CE2-CE1 3.66Å; F71-H132 AromaticContact CE2-NE2 3.35Å; F71-H132 VanDerWaalsContact CE2-NE2 3.35Å; F71-H132 WeakPolarHBondContact CE2-NE2 3.12Å; F71-H132 AromaticContact CZ-NE2 3.72Å; T130-H132 PolarHBondContact O-N 2.81Å
133L91.9Very high94.1Very high22 Ų2231 Ų3112%0.11518%0.176CC..G310 helixtrans-98.4-5.5173.1-57-176.5000112.7F71 H103 F124 T130 P131 V136 H137F71-L133 HydrophobicContact CE2-CD1 4.16Å; F71-L133 HydrophobicContact CZ-CD1 4.12Å; H103-L133 PolarHBondContact CE1-O 2.87Å; F124-L133 HydrophobicContact CE2-CD1 3.57Å; F124-L133 HydrophobicContact CZ-CD1 3.58Å; T130-L133 WeakPolarHBondContact O-CB 3.2Å; T130-L133 PolarHBondContact O-N 2.95Å; T130-L133 WeakPolarHBondContact OG1-CD1 3.27Å; P131-L133 PolarHBondContact O-N 2.96Å; L133-V136 PolarHBondContact O-N 3.25Å; L133-H137 PolarHBondContact O-N 2.98Å
134D91.7Very high94Very high40 Ų4034 Ų3421%0.21419%0.191CC..THydrogen-bonded Turntrans-64.6136.6178.3-71.5-6.4000111.4K102 H103 P131 V136K102-D134 WeakPolarHBondContact CA-OD1 3.25Å; K102-D134 VanDerWaalsContact CB-OD2 3.29Å; K102-D134 WeakPolarHBondContact CB-OD2 3.21Å; K102-D134 VanDerWaalsContact CD-OD2 3.32Å; K102-D134 WeakPolarHBondContact CD-OD2 3.28Å; K102-D134 VanDerWaalsContact CG-OD2 3.29Å; K102-D134 WeakPolarHBondContact CG-OD2 3.38Å; H103-D134 IonicContact CE1-OD1 3.82Å; H103-D134 IonicContact CG-OD1 3.35Å; H103-D134 PolarHBondContact N-OD1 3.06Å; H103-D134 IonicContact ND1-OD1 2.91Å; H103-D134 PolarHBondContact ND1-OD1 3.02Å; P131-D134 WeakPolarHBondContact O-CB 3.49Å; P131-D134 PolarHBondContact O-N 2.93Å; D134-V136 PolarHBondContact O-N 2.91Å
135G88.4Confident93.9Very high48 Ų4836.9 Ų36.950%0.49521%0.213SC..THydrogen-bonded Turntrans73.11.6-177.500000114.8
136V91.9Very high93.8Very high73 Ų7337.5 Ų37.544%0.44222%0.219SC..THydrogen-bonded Turntrans-116.1-39173.7-175.50000111.1N113 L133 D134N113-V136 PolarHBondContact ND2-O 2.78Å; L133-V136 PolarHBondContact O-N 3.25Å; D134-V136 PolarHBondContact O-N 2.91Å
137H94.1Very high93.7Very high29 Ų2941.3 Ų41.313%0.13424%0.237CC..SBendtrans-117.1132-179.7-63.6-79.4000111.6H103 S110 M111 N113 F124 L133 V139H103-H137 PolarHBondContact CE1-O 3.2Å; S110-H137 WeakPolarHBondContact OG-CB 3.39Å; M111-H137 PolarHBondContact O-ND1 3.4Å; N113-H137 PolarHBondContact OD1-CE1 2.91Å; N113-H137 PolarHBondContact OD1-ND1 2.78Å; F124-H137 HydrophobicContact CE1-CB 4.05Å; F124-H137 AromaticContact CE1-CG 3.83Å; F124-H137 AromaticContact CE1-ND1 3.8Å; F124-H137 HydrophobicContact CZ-CB 4Å; F124-H137 AromaticContact CZ-CG 3.99Å; L133-H137 PolarHBondContact O-N 2.98Å; H137-V139 PolarHBondContact O-N 3.1Å
138V94.4Very high93.8Very high0 Ų048.2 Ų48.20%027%0.268CS..  trans-77.1111.7177174.30000109.9C32 T35 D96 F99 S110 M111C32-V138 HydrophobicContact CB-CG1 4.29Å; T35-V138 HydrophobicContact CG2-CG1 4.32Å; D96-V138 HydrophobicContact CB-CG2 3.81Å; D96-V138 WeakPolarHBondContact OD1-CG2 3.06Å; F99-V138 HydrophobicContact CD1-CG2 4.31Å; F99-V138 HydrophobicContact CE1-CG2 3.86Å; F99-V138 HydrophobicContact CZ-CG2 4.34Å; S110-V138 WeakPolarHBondContact CA-O 3.42Å; S110-V138 PolarHBondContact OG-O 3.27Å; M111-V138 PolarHBondContact N-O 2.86Å
139V95.6Very high93.8Very high1 Ų144.4 Ų44.41%0.00625%0.253CS..EExtended strand (participates in β ladder)trans-80120.5170-177.80000109.1F28 V101 H103 L108 H137F28-V139 HydrophobicContact CE2-CG1 4.46Å; V101-V139 HydrophobicContact CB-CB 4Å; V101-V139 HydrophobicContact CB-CG1 4.14Å; V101-V139 HydrophobicContact CG1-CB 3.92Å; V101-V139 HydrophobicContact CG1-CG1 3.56Å; H103-V139 VanDerWaalsContact CE1-CG2 3.41Å; H103-V139 WeakPolarHBondContact CE1-CG2 3.33Å; H103-V139 VanDerWaalsContact NE2-CG2 3.33Å; H103-V139 WeakPolarHBondContact NE2-CG2 3.31Å; L108-V139 HydrophobicContact CB-CG1 4.11Å; L108-V139 HydrophobicContact CD1-CG1 4.46Å; L108-V139 HydrophobicContact CD2-CG1 4.3Å; H137-V139 PolarHBondContact O-N 3.1Å
140F95.4Very high93.9Very high0 Ų041 Ų410%023%0.23CC..EExtended strand (participates in β ladder)trans-128.73-173.270.2-87.4000114L27 F28 C32 T35 C36 F39 L109 M111L27-F140 WeakPolarHBondContact CA-O 3.42Å; L27-F140 HydrophobicContact CD2-CD2 4.12Å; L27-F140 HydrophobicContact CD2-CE2 4.02Å; F28-F140 PolarHBondContact N-O 3.03Å; C32-F140 HydrophobicContact CB-CB 3.98Å; T35-F140 HydrophobicContact CG2-CB 3.66Å; T35-F140 HydrophobicContact CG2-CD1 3.53Å; T35-F140 HydrophobicContact CG2-CD2 4.07Å; T35-F140 HydrophobicContact CG2-CE1 4.15Å; T35-F140 HydrophobicContact CG2-CG 3.47Å; T35-F140 VanDerWaalsContact CG2-CG 3.47Å; C36-F140 PolarHBondContact SG-O 3.23Å; C36-F140 VanDerWaalsContact SG-O 3.4Å; F39-F140 HydrophobicContact CB-CD2 4.4Å; F39-F140 HydrophobicContact CB-CE2 3.49Å; F39-F140 VanDerWaalsContact CB-CE2 3.49Å; F39-F140 HydrophobicContact CB-CZ 4.01Å; F39-F140 HydrophobicContact CD1-CE2 4.07Å; F39-F140 AromaticContact CD2-CE2 3.69Å; F39-F140 HydrophobicContact CD2-CE2 3.69Å; F39-F140 AromaticContact CD2-CZ 3.56Å; F39-F140 HydrophobicContact CD2-CZ 3.56Å; F39-F140 HydrophobicContact CE2-CE2 4.37Å; F39-F140 HydrophobicContact CE2-CZ 4.14Å; F39-F140 AromaticContact CG-CE2 3.49Å; F39-F140 HydrophobicContact CG-CE2 3.49Å; F39-F140 VanDerWaalsContact CG-CE2 3.49Å; F39-F140 AromaticContact CG-CZ 3.88Å; F39-F140 HydrophobicContact CG-CZ 3.88Å; L109-F140 HydrophobicContact CD1-CE1 4.48Å; L109-F140 HydrophobicContact CD1-CZ 4.08Å; L109-F140 HydrophobicContact CD2-CD2 4.25Å; L109-F140 HydrophobicContact CD2-CE1 4.35Å; L109-F140 HydrophobicContact CD2-CE2 3.42Å; L109-F140 VanDerWaalsContact CD2-CE2 3.42Å; L109-F140 HydrophobicContact CD2-CZ 3.5Å; L109-F140 VanDerWaalsContact CD2-CZ 3.5Å; L109-F140 HydrophobicContact CG-CE1 3.87Å; L109-F140 HydrophobicContact CG-CE2 3.86Å; L109-F140 HydrophobicContact CG-CZ 3.48Å; L109-F140 VanDerWaalsContact CG-CZ 3.48Å; L109-F140 PolarHBondContact O-N 2.65Å; M111-F140 HydrophobicContact CB-CE1 4.48Å; M111-F140 HydrophobicContact CG-CD1 3.75Å; M111-F140 HydrophobicContact CG-CE1 3.63Å; M111-F140 HydrophobicContact SD-CD1 4.04Å; M111-F140 HydrophobicContact SD-CE1 3.37Å; M111-F140 WeakPolarHBondContact SD-CE1 3.23Å; M111-F140 HydrophobicContact SD-CZ 3.84Å
141G95.5Very high94Very high0 Ų044.8 Ų44.80%025%0.248CC..EExtended strand (participates in β ladder)trans-167.7-175173.600000114.5E26 L109E26-G141 CarbonylContact O-C 3.57Å; E26-G141 WeakPolarHBondContact O-CA 3.36Å; L109-G141 PolarHBondContact N-O 3.2Å; L109-G141 PolarHBondContact O-N 2.78Å
142H95.3Very high94Very high55 Ų5544.3 Ų44.326%0.25524%0.244SC..EExtended strand (participates in β ladder)trans-151.4153.3173.272.8-71.3000112.2V25 E26 F28 Y107 L108V25-H142 CarbonylContact C-O 3.52Å; V25-H142 VanDerWaalsContact CA-O 3.31Å; V25-H142 WeakPolarHBondContact CA-O 3.33Å; V25-H142 WeakPolarHBondContact CG1-O 3.37Å; E26-H142 PolarHBondContact N-O 2.9Å; E26-H142 PolarHBondContact O-N 3.04Å; E26-H142 IonicContact OE1-CE1 3.24Å; F28-H142 AromaticContact CE1-CE1 3.85Å; F28-H142 AromaticContact CE1-ND1 3.27Å; F28-H142 VanDerWaalsContact CE1-ND1 3.27Å; F28-H142 WeakPolarHBondContact CE1-ND1 3.42Å; F28-H142 HydrophobicContact CZ-CB 4.08Å; F28-H142 AromaticContact CZ-CG 3.95Å; F28-H142 AromaticContact CZ-ND1 3.27Å; F28-H142 VanDerWaalsContact CZ-ND1 3.27Å; F28-H142 WeakPolarHBondContact CZ-ND1 3.5Å; Y107-H142 CarbonylContact O-C 3.49Å; Y107-H142 WeakPolarHBondContact O-CA 3.41Å; L108-H142 HydrophobicContact CD2-CB 3.99Å
143V96.2Very high94.2Very high3 Ų338.3 Ų38.32%0.01822%0.216CC..EExtended strand (participates in β ladder)trans-79.2119.2176.1-176.30000110.6I23 V24 V25 Y107 I125 S145 Q147I23-V143 HydrophobicContact CG2-CG1 3.79Å; I23-V143 HydrophobicContact CG2-CG2 4.07Å; V24-V143 CarbonylContact O-C 3.55Å; V24-V143 WeakPolarHBondContact O-CA 3.5Å; V25-V143 HydrophobicContact CG2-CG2 4.47Å; Y107-V143 PolarHBondContact O-N 3.48Å; I125-V143 HydrophobicContact CD1-CG2 4.25Å; I125-V143 HydrophobicContact CG2-CG2 3.84Å; V143-S145 WeakPolarHBondContact CG1-O 3.31Å; V143-Q147 HydrophobicContact CB-CG 4.46Å; V143-Q147 HydrophobicContact CG1-CG 3.96Å; V143-Q147 PolarHBondContact O-NE2 2.79Å
144I94.8Very high94.3Very high64 Ų6438 Ų3833%0.32821%0.214SC..EExtended strand (participates in β ladder)trans-83.6-35174.3-31.2176000111.3R8 V24 E26R8-I144 HydrophobicContact CG-CD1 4.04Å; R8-I144 VanDerWaalsContact NE-CD1 3.33Å; V24-I144 HydrophobicContact CG1-CD1 4.14Å; V24-I144 HydrophobicContact CG1-CG1 4.49Å; V24-I144 PolarHBondContact O-N 2.76Å; E26-I144 HydrophobicContact CB-CD1 3.75Å; E26-I144 HydrophobicContact CB-CG1 3.89Å
145S94.9Very high94.4Very high69 Ų6940.4 Ų40.448%0.48323%0.227SC..EExtended strand (participates in β ladder)trans-153.8155.5-173.2-166.50000111.3V24 V143V24-S145 PolarHBondContact N-O 3.06Å; V24-S145 PolarHBondContact O-N 2.7Å; V143-S145 WeakPolarHBondContact CG1-O 3.31Å
146G94.2Very high94.7Very high13 Ų1340.9 Ų40.913%0.13422%0.216CC..  trans80.823.2-171.700000114.5R22 E148 V149 V150R22-G146 WeakPolarHBondContact O-CA 3.11Å; G146-E148 PolarHBondContact O-N 2.82Å; G146-V149 WeakPolarHBondContact O-CB 3.42Å; G146-V149 PolarHBondContact O-N 2.81Å; G146-V150 PolarHBondContact O-N 3.1Å
147Q95.2Very high94.7Very high81 Ų8145.5 Ų45.538%0.37923%0.23SC..Hα-helixtrans-59.2-35.2173.3-64.6172.6-300111.5Y107 V143 V149 V150 Q151Y107-Q147 HydrophobicContact CD1-CB 4.39Å; Y107-Q147 HydrophobicContact CD1-CG 4.28Å; Y107-Q147 HydrophobicContact CD2-CB 4.3Å; Y107-Q147 HydrophobicContact CD2-CG 3.79Å; Y107-Q147 HydrophobicContact CE1-CB 4.23Å; Y107-Q147 HydrophobicContact CE2-CB 4.16Å; Y107-Q147 HydrophobicContact CE2-CG 4.13Å; Y107-Q147 HydrophobicContact CG-CB 4.43Å; Y107-Q147 HydrophobicContact CG-CG 3.89Å; V143-Q147 HydrophobicContact CB-CG 4.46Å; V143-Q147 HydrophobicContact CG1-CG 3.96Å; V143-Q147 PolarHBondContact O-NE2 2.79Å; Q147-V149 VanDerWaalsContact C-N 3.3Å; Q147-V149 PolarHBondContact O-N 3.27Å; Q147-V150 WeakPolarHBondContact O-CB 3.41Å; Q147-V150 PolarHBondContact O-N 2.9Å; Q147-V150 VanDerWaalsContact O-N 3.16Å; Q147-Q151 WeakPolarHBondContact O-CG 3.34Å; Q147-Q151 PolarHBondContact O-N 3.2Å
148E94.8Very high94.8Very high151 Ų15146.7 Ų46.771%0.70624%0.24SC*.Hα-helixtrans-57.6-37.5170.5-65.6159.6-15300113G146 Q151 T152G146-E148 PolarHBondContact O-N 2.82Å; E148-Q151 PolarHBondContact O-N 2.97Å; E148-T152 WeakPolarHBondContact O-CB 3.39Å; E148-T152 PolarHBondContact O-N 3.15Å; E148-T152 PolarHBondContact O-OG1 3.41Å
149V95.6Very high94.7Very high11 Ų1149.5 Ų49.57%0.06726%0.255CS..Hα-helixtrans-67.7-42.7176.2-173.60000109.7V13 V20 I23 G146 Q147 T152 M153V13-V149 HydrophobicContact CB-CG1 4.14Å; V13-V149 HydrophobicContact CG2-CG1 4.48Å; V20-V149 HydrophobicContact CG1-CG1 4.18Å; I23-V149 HydrophobicContact CD1-CB 4.48Å; I23-V149 HydrophobicContact CD1-CG1 4.26Å; I23-V149 HydrophobicContact CG1-CB 3.95Å; I23-V149 HydrophobicContact CG1-CG1 4.04Å; G146-V149 WeakPolarHBondContact O-CB 3.42Å; G146-V149 PolarHBondContact O-N 2.81Å; Q147-V149 VanDerWaalsContact C-N 3.3Å; Q147-V149 PolarHBondContact O-N 3.27Å; V149-T152 PolarHBondContact O-N 2.89Å; V149-T152 VanDerWaalsContact O-N 3.15Å; V149-M153 HydrophobicContact CG1-SD 4.13Å; V149-M153 VanDerWaalsContact O-CG 3.22Å; V149-M153 WeakPolarHBondContact O-CG 3.47Å; V149-M153 PolarHBondContact O-N 3.25Å
150V95.4Very high94.4Very high0 Ų055.2 Ų55.20%029%0.292CS..Hα-helixtrans-59.7-47174.5177.50000111.1I23 I73 Y107 I125 T127 G146 Q147 T152 M153 E154I23-V150 HydrophobicContact CD1-CG2 3.74Å; I23-V150 HydrophobicContact CG1-CG2 4.23Å; I73-V150 HydrophobicContact CD1-CB 4.44Å; I73-V150 HydrophobicContact CD1-CG1 3.84Å; I73-V150 HydrophobicContact CD1-CG2 4.28Å; I73-V150 HydrophobicContact CG1-CG1 4.22Å; Y107-V150 HydrophobicContact CD1-CB 4.21Å; Y107-V150 HydrophobicContact CD1-CG1 3.95Å; Y107-V150 HydrophobicContact CE1-CB 4.2Å; Y107-V150 HydrophobicContact CE1-CG1 3.98Å; I125-V150 HydrophobicContact CG2-CG1 4.3Å; I125-V150 HydrophobicContact CG2-CG2 4.43Å; T127-V150 HydrophobicContact CG2-CG1 3.71Å; G146-V150 PolarHBondContact O-N 3.1Å; Q147-V150 WeakPolarHBondContact O-CB 3.41Å; Q147-V150 PolarHBondContact O-N 2.9Å; Q147-V150 VanDerWaalsContact O-N 3.16Å; V150-T152 VanDerWaalsContact C-N 3.29Å; V150-T152 PolarHBondContact O-N 2.73Å; V150-M153 PolarHBondContact O-N 2.91Å; V150-E154 WeakPolarHBondContact O-CB 3.47Å; V150-E154 PolarHBondContact O-N 3.35Å
151Q94.5Very high94.2Very high83 Ų8362 Ų6239%0.38833%0.328SS..Hα-helixtrans-61.7-35.7174.6-68.2176.71500112.4Y107 Q147 E148 E154 N155Y107-Q151 PolarHBondContact OH-NE2 3.42Å; Q147-Q151 WeakPolarHBondContact O-CG 3.34Å; Q147-Q151 PolarHBondContact O-N 3.2Å; E148-Q151 PolarHBondContact O-N 2.97Å; Q151-E154 PolarHBondContact O-N 2.87Å; Q151-N155 WeakPolarHBondContact O-CB 3.41Å; Q151-N155 PolarHBondContact O-N 2.87Å; Q151-N155 PolarHBondContact O-ND2 2.94Å
152T94.2Very high94Very high62 Ų6263.5 Ų63.538%0.3834%0.339SS..Hα-helixtrans-71.5-32.8178.5-58.60000112.2I15 V20 E148 V149 V150 Q156I15-T152 HydrophobicContact CD1-CG2 4.49Å; V20-T152 HydrophobicContact CG1-CG2 3.76Å; E148-T152 WeakPolarHBondContact O-CB 3.39Å; E148-T152 PolarHBondContact O-N 3.15Å; E148-T152 PolarHBondContact O-OG1 3.41Å; V149-T152 PolarHBondContact O-N 2.89Å; V149-T152 VanDerWaalsContact O-N 3.15Å; V150-T152 VanDerWaalsContact C-N 3.29Å; V150-T152 PolarHBondContact O-N 2.73Å; T152-Q156 PolarHBondContact O-NE2 2.69Å
153M93.6Very high93.9Very high0 Ų066.5 Ų66.50%035%0.348CS..Hα-helixtrans-70.5-43.6169.8-63.8159.570.600111.2V13 I15 I23 F64 I67 I73 V149 V150 N155 Q156 V168V13-M153 HydrophobicContact CB-SD 4.34Å; V13-M153 HydrophobicContact CG1-CE 4.03Å; V13-M153 HydrophobicContact CG1-CG 4.26Å; V13-M153 HydrophobicContact CG1-SD 3.84Å; V13-M153 HydrophobicContact CG2-CE 4.43Å; V13-M153 HydrophobicContact CG2-SD 4.15Å; I15-M153 HydrophobicContact CD1-CG 4.29Å; I23-M153 HydrophobicContact CD1-SD 3.92Å; F64-M153 HydrophobicContact CB-CE 4.35Å; F64-M153 HydrophobicContact CD1-CE 3.76Å; F64-M153 HydrophobicContact CD2-CE 3.43Å; F64-M153 VanDerWaalsContact CD2-CE 3.43Å; F64-M153 HydrophobicContact CE1-CE 3.82Å; F64-M153 HydrophobicContact CE2-CE 3.46Å; F64-M153 VanDerWaalsContact CE2-CE 3.46Å; F64-M153 HydrophobicContact CG-CE 3.57Å; F64-M153 HydrophobicContact CZ-CE 3.67Å; I67-M153 HydrophobicContact CD1-CB 4.26Å; I67-M153 WeakPolarHBondContact CD1-O 3.31Å; I73-M153 HydrophobicContact CD1-CE 3.46Å; I73-M153 VanDerWaalsContact CD1-CE 3.46Å; I73-M153 HydrophobicContact CD1-SD 3.95Å; V149-M153 HydrophobicContact CG1-SD 4.13Å; V149-M153 VanDerWaalsContact O-CG 3.22Å; V149-M153 WeakPolarHBondContact O-CG 3.47Å; V149-M153 PolarHBondContact O-N 3.25Å; V150-M153 PolarHBondContact O-N 2.91Å; M153-N155 VanDerWaalsContact C-N 3.33Å; M153-N155 PolarHBondContact O-N 2.82Å; M153-Q156 VanDerWaalsContact O-CB 3.31Å; M153-Q156 WeakPolarHBondContact O-CB 3.43Å; M153-Q156 VanDerWaalsContact O-CG 3.27Å; M153-Q156 WeakPolarHBondContact O-CG 3.22Å; M153-Q156 PolarHBondContact O-N 2.66Å; M153-V168 HydrophobicContact CB-CG1 4.42Å; M153-V168 HydrophobicContact CE-CG1 3.63Å; M153-V168 HydrophobicContact CG-CG1 3.86Å; M153-V168 HydrophobicContact SD-CG1 4.44Å
154E94.8Very high93.8Very high15 Ų1566.9 Ų66.97%0.0735%0.35CS..Hα-helixtrans-61-38179.5-176.8-177.1-154.500113.1K69 D70 T127 V150 Q151 Q156K69-E154 HydrophobicContact CB-CG 4.18Å; K69-E154 HydrophobicContact CG-CG 4.19Å; D70-E154 WeakPolarHBondContact CA-OE1 3.44Å; D70-E154 PolarHBondContact N-OE1 2.91Å; T127-E154 VanDerWaalsContact CB-OE1 3.23Å; T127-E154 WeakPolarHBondContact CB-OE1 3.13Å; T127-E154 HydrophobicContact CG2-CB 4.48Å; T127-E154 HydrophobicContact CG2-CG 4.34Å; T127-E154 PolarHBondContact OG1-OE1 2.94Å; V150-E154 WeakPolarHBondContact O-CB 3.47Å; V150-E154 PolarHBondContact O-N 3.35Å; Q151-E154 PolarHBondContact O-N 2.87Å; E154-Q156 PolarHBondContact O-N 3.37Å
155N94.1Very high93.7Very high91 Ų9170.7 Ų70.749%0.48736%0.362SS..THydrogen-bonded Turntrans-827178.7-74.5-76.9000114K69 Q151 M153K69-N155 PolarHBondContact NZ-OD1 2.78Å; Q151-N155 WeakPolarHBondContact O-CB 3.41Å; Q151-N155 PolarHBondContact O-N 2.87Å; Q151-N155 PolarHBondContact O-ND2 2.94Å; M153-N155 VanDerWaalsContact C-N 3.33Å; M153-N155 PolarHBondContact O-N 2.82Å
156Q93.4Very high93.6Very high57 Ų5768.3 Ų68.327%0.26635%0.346SS..SBendtrans-66.2151171.1-65.8-54.3-50.100111.8I15 T152 M153 E154 T158 P164 V168I15-Q156 HydrophobicContact CD1-CG 3.97Å; T152-Q156 PolarHBondContact O-NE2 2.69Å; M153-Q156 VanDerWaalsContact O-CB 3.31Å; M153-Q156 WeakPolarHBondContact O-CB 3.43Å; M153-Q156 VanDerWaalsContact O-CG 3.27Å; M153-Q156 WeakPolarHBondContact O-CG 3.22Å; M153-Q156 PolarHBondContact O-N 2.66Å; E154-Q156 PolarHBondContact O-N 3.37Å; Q156-T158 PolarHBondContact O-N 2.88Å; Q156-P164 HydrophobicContact CB-CB 4.46Å; Q156-V168 HydrophobicContact CG-CG2 4.31Å
157K93.7Very high93.6Very high170 Ų17072.5 Ų72.574%0.73936%0.362SS*.  trans-71.9128.5174.1-63.7177.1-177.9172.40109.5Y165K157-Y165 HydrophobicContact CB-CD2 3.8Å; K157-Y165 HydrophobicContact CB-CE2 4.48Å; K157-Y165 WeakPolarHBondContact O-CD2 3.33Å; K157-Y165 PolarHBondContact O-N 3.22Å
158T94.4Very high93.6Very high55 Ų5568.8 Ų68.834%0.33735%0.345SS..BIsolated β-bridgetrans-116.4148.4-178.957.60000112.7I67 Q156 R163I67-T158 HydrophobicContact CB-CG2 4.08Å; I67-T158 HydrophobicContact CG2-CG2 4.11Å; Q156-T158 PolarHBondContact O-N 2.88Å; T158-R163 CarbonylContact C-O 3.46Å; T158-R163 WeakPolarHBondContact CA-O 3.36Å
159D92.8Very high93.6Very high58 Ų5864 Ų6431%0.3132%0.322SS..  trans-60.5164164.8-94.1-45.3000112.5N161 S162 R163 Y165D159-N161 PolarHBondContact O-N 2.93Å; D159-N161 VanDerWaalsContact O-N 3.1Å; D159-S162 WeakPolarHBondContact O-CA 3.15Å; D159-S162 PolarHBondContact O-N 2.85Å; D159-R163 HydrophobicContact CB-CB 4.48Å; D159-R163 PolarHBondContact N-O 3.37Å; D159-Y165 VanDerWaalsContact CG-CE1 3.47Å; D159-Y165 WeakPolarHBondContact OD1-CE1 3.32Å; D159-Y165 PolarHBondContact OD1-OH 2.96Å
160P90.7Very high93.7Very high121 Ų12163.6 Ų63.679%0.78632%0.319SS*.THydrogen-bonded Turntrans-53.3-28.6168.7-26.135.3000114S162P160-S162 PolarHBondContact O-N 2.94Å
161N89.2Confident93.7Very high143 Ų14365.5 Ų65.577%0.76533%0.329SS*.THydrogen-bonded Turntrans-80.612.8175.2-67.9-9.5000113.4D159 R163D159-N161 PolarHBondContact O-N 2.93Å; D159-N161 VanDerWaalsContact O-N 3.1Å; N161-R163 PolarHBondContact O-N 2.85Å
162S92.1Very high93.7Very high32 Ų3264.6 Ų64.622%0.22433%0.327CS..SBendtrans61.217.2-176.3-48.90000115R66 I67 D159 P160R66-S162 CarbonylContact C-O 3.28Å; R66-S162 VanDerWaalsContact CA-O 3.31Å; R66-S162 WeakPolarHBondContact CA-O 3.38Å; I67-S162 PolarHBondContact N-O 2.79Å; I67-S162 WeakPolarHBondContact O-CB 3.39Å; D159-S162 WeakPolarHBondContact O-CA 3.15Å; D159-S162 PolarHBondContact O-N 2.85Å; P160-S162 PolarHBondContact O-N 2.94Å
163R92.5Very high93.8Very high118 Ų11862.4 Ų62.445%0.44531%0.314SS..  trans-85.6133.4174.1178.7179173.5161.60.6109.7H65 T158 D159 N161H65-R163 WeakPolarHBondContact O-CA 3.48Å; T158-R163 CarbonylContact C-O 3.46Å; T158-R163 WeakPolarHBondContact CA-O 3.36Å; D159-R163 HydrophobicContact CB-CB 4.48Å; D159-R163 PolarHBondContact N-O 3.37Å; N161-R163 PolarHBondContact O-N 2.85Å
164P94.2Very high93.9Very high10 Ų1062.8 Ų62.87%0.06532%0.318CS..BIsolated β-bridgetrans-67.3142.2174.328.4-34.8000111.9F64 I67 Q156 V168F64-P164 WeakPolarHBondContact O-CD 3.45Å; F64-P164 WeakPolarHBondContact O-CG 3.4Å; I67-P164 HydrophobicContact CD1-CB 4.14Å; I67-P164 HydrophobicContact CD1-CG 3.96Å; I67-P164 HydrophobicContact CG1-CG 4.29Å; Q156-P164 HydrophobicContact CB-CB 4.46Å; P164-V168 HydrophobicContact CB-CG2 4.06Å; P164-V168 HydrophobicContact CG-CB 4.49Å; P164-V168 HydrophobicContact CG-CG2 4.02Å
165Y93.3Very high93.9Very high144 Ų14464.6 Ų64.657%0.56533%0.326SS*.SBendtrans-69.9-34.7173.4-75.1-62000112.6K157 D159K157-Y165 HydrophobicContact CB-CD2 3.8Å; K157-Y165 HydrophobicContact CB-CE2 4.48Å; K157-Y165 WeakPolarHBondContact O-CD2 3.33Å; K157-Y165 PolarHBondContact O-N 3.22Å; D159-Y165 VanDerWaalsContact CG-CE1 3.47Å; D159-Y165 WeakPolarHBondContact OD1-CE1 3.32Å; D159-Y165 PolarHBondContact OD1-OH 2.96Å
166A93.6Very high93.8Very high19 Ų1963.1 Ų63.116%0.15732%0.318CS..SBendtrans-82.1141.4172.600000109.8I15 V168I15-A166 HydrophobicContact CG2-CB 3.55Å; A166-V168 PolarHBondContact O-N 2.99Å
167E93.3Very high93.4Very high102 Ų10266.7 Ų66.748%0.47734%0.338SS..  trans-75.694.6178.4-65.5-164.4153.100110.5S16S16-E167 PolarHBondContact N-O 2.98Å
168V95.4Very high92.6Very high2 Ų263.3 Ų63.31%0.01233%0.333CS..EExtended strand (participates in β ladder)trans-84.3109.8175.6-171.90000108.9V13 G14 I15 F64 I67 M153 Q156 P164 A166V13-V168 HydrophobicContact CG1-CG1 3.86Å; G14-V168 WeakPolarHBondContact O-CA 3.49Å; I15-V168 HydrophobicContact CD1-CG2 4.37Å; I15-V168 HydrophobicContact CG1-CG1 4.21Å; I15-V168 HydrophobicContact CG1-CG2 4.11Å; I15-V168 HydrophobicContact CG2-CG2 4.4Å; F64-V168 HydrophobicContact CB-CB 4.18Å; F64-V168 HydrophobicContact CB-CG1 4.06Å; F64-V168 HydrophobicContact CD2-CG1 3.87Å; F64-V168 HydrophobicContact CG-CG1 4.26Å; F64-V168 PolarHBondContact N-O 3.32Å; I67-V168 HydrophobicContact CD1-CG2 4.12Å; M153-V168 HydrophobicContact CB-CG1 4.42Å; M153-V168 HydrophobicContact CE-CG1 3.63Å; M153-V168 HydrophobicContact CG-CG1 3.86Å; M153-V168 HydrophobicContact SD-CG1 4.44Å; Q156-V168 HydrophobicContact CG-CG2 4.31Å; P164-V168 HydrophobicContact CB-CG2 4.06Å; P164-V168 HydrophobicContact CG-CB 4.49Å; P164-V168 HydrophobicContact CG-CG2 4.02Å; A166-V168 PolarHBondContact O-N 2.99Å
169K95.1Very high91.7Very high52 Ų5270 Ų7023%0.22636%0.358CS..EExtended strand (participates in β ladder)trans-135.2149.5-171.882.3-172.1-162-178.10113.9G14 N17 C62 L63 L171G14-K169 PolarHBondContact N-O 3.38Å; G14-K169 PolarHBondContact O-N 2.88Å; N17-K169 WeakPolarHBondContact OD1-CE 3.5Å; N17-K169 PolarHBondContact OD1-NZ 3.5Å; C62-K169 WeakPolarHBondContact O-CA 3.34Å; L63-K169 HydrophobicContact CD2-CB 3.63Å; K169-L171 VanDerWaalsContact CE-CD2 3.44Å; K169-L171 HydrophobicContact CG-CD2 4.34Å; K169-L171 HydrophobicContact CG-CG 4.39Å; K169-L171 PolarHBondContact O-N 3.25Å
170I96.6Very high90.3Very high1 Ų172.3 Ų72.31%0.00538%0.378CS..EExtended strand (participates in β ladder)trans-79.1107.9173.2-59.9173.7000108F11 Y59 G61 C62 F64 F123 N172 C173F11-I170 HydrophobicContact CB-CG2 4.49Å; F11-I170 HydrophobicContact CD1-CD1 3.99Å; F11-I170 HydrophobicContact CD1-CG2 3.97Å; F11-I170 HydrophobicContact CE1-CD1 3.96Å; F11-I170 HydrophobicContact CG-CD1 4.31Å; F11-I170 HydrophobicContact CZ-CD1 4.24Å; Y59-I170 WeakPolarHBondContact O-CB 3.26Å; G61-I170 WeakPolarHBondContact CA-O 3.3Å; G61-I170 PolarHBondContact N-O 2.78Å; C62-I170 HydrophobicContact CB-CD1 4.44Å; C62-I170 PolarHBondContact O-N 3.05Å; F64-I170 HydrophobicContact CD2-CG1 4.38Å; F64-I170 HydrophobicContact CE2-CD1 4.01Å; F64-I170 HydrophobicContact CE2-CG1 3.51Å; F64-I170 HydrophobicContact CZ-CD1 4.08Å; F64-I170 HydrophobicContact CZ-CG1 4.05Å; F123-I170 HydrophobicContact CZ-CD1 4.35Å; I170-N172 WeakPolarHBondContact CG2-O 3.48Å; I170-C173 HydrophobicContact CG2-CB 3.88Å
171L95.4Very high88.7Confident41 Ų4175.9 Ų75.922%0.21538%0.381CS..EExtended strand (participates in β ladder)trans-77.7-40.9-179.7-77.1169.4000112.2D12 L19 K60 K169D12-L171 PolarHBondContact O-N 3.23Å; L19-L171 HydrophobicContact CD2-CB 4.45Å; L19-L171 HydrophobicContact CD2-CD1 3.5Å; L19-L171 VanDerWaalsContact CD2-CD1 3.5Å; L19-L171 HydrophobicContact CG-CD1 3.68Å; K60-L171 VanDerWaalsContact CE-O 3.32Å; K60-L171 WeakPolarHBondContact CE-O 3.2Å; K60-L171 WeakPolarHBondContact CG-O 3.46Å; K169-L171 VanDerWaalsContact CE-CD2 3.44Å; K169-L171 HydrophobicContact CG-CD2 4.34Å; K169-L171 HydrophobicContact CG-CG 4.39Å; K169-L171 PolarHBondContact O-N 3.25Å
172N95.8Very high87.2Confident64 Ų6471.3 Ų71.334%0.34237%0.369SS..EExtended strand (participates in β ladder)trans-142.5155.7169.9-66.3-62.5000109.9D12 K60 I170D12-N172 HydrophobicContact CB-CB 4.11Å; D12-N172 PolarHBondContact N-O 3.2Å; D12-N172 PolarHBondContact O-N 3.06Å; K60-N172 WeakPolarHBondContact CE-OD1 3.26Å; K60-N172 PolarHBondContact NZ-OD1 3.27Å; I170-N172 WeakPolarHBondContact CG2-O 3.48Å
173C96.3Very high85.1Confident16 Ų1678.7 Ų78.711%0.10840%0.397CS..EExtended strand (participates in β ladder)trans-148.6163.9173.458.20000110.5F10 F11 C43 H58 K60 I170F10-C173 VanDerWaalsContact O-CA 3.26Å; F10-C173 WeakPolarHBondContact O-CA 3.38Å; F11-C173 HydrophobicContact CD1-CB 3.61Å; F11-C173 HydrophobicContact CE1-CB 3.95Å; C43-C173 CarbonylContact O-C 3.46Å; C43-C173 VanDerWaalsContact O-C 3.29Å; C43-C173 PolarHBondContact O-SG 3.26Å; H58-C173 PolarHBondContact CE1-SG 3.46Å; K60-C173 PolarHBondContact N-SG 3.06Å; K60-C173 VanDerWaalsContact N-SG 3.4Å; I170-C173 HydrophobicContact CG2-CB 3.88Å
174G95.3Very high82.9Confident8 Ų882 Ų828%0.08241%0.414CS..EExtended strand (participates in β ladder)trans169.5-171.9176.900000113.6C9 F10 C43C9-G174 CarbonylContact C-O 3.58Å; C9-G174 VanDerWaalsContact CA-O 3.26Å; C9-G174 WeakPolarHBondContact CA-O 3.42Å; F10-G174 VanDerWaalsContact CD1-O 3.3Å; F10-G174 WeakPolarHBondContact CD1-O 3.2Å; F10-G174 VanDerWaalsContact CE1-CA 3.49Å; F10-G174 PolarHBondContact N-O 2.89Å; F10-G174 PolarHBondContact O-N 3.32Å; C43-G174 WeakPolarHBondContact O-CA 3.38Å; C43-G174 PolarHBondContact O-N 2.96Å
175E94.4Very high80.8Confident52 Ų5284.4 Ų84.424%0.24344%0.435CS..EExtended strand (participates in β ladder)trans-95.4140.3172.7-179.4169.3-135.300111.5P7 R40 T44P7-E175 WeakPolarHBondContact CB-OE1 3.45Å; R40-E175 IonicContact CZ-OE1 3.59Å; R40-E175 IonicContact CZ-OE2 3.36Å; R40-E175 IonicContact NE-OE1 3.54Å; R40-E175 PolarHBondContact NE-OE1 3.07Å; R40-E175 IonicContact NE-OE2 2.81Å; R40-E175 PolarHBondContact NE-OE2 2.54Å; R40-E175 IonicContact NH2-OE1 3.52Å; R40-E175 IonicContact NH2-OE2 2.72Å; R40-E175 PolarHBondContact NH2-OE2 2.9Å; T44-E175 HydrophobicContact CG2-CB 4.08Å
176L91.7Very high78.9Confident60 Ų6081.4 Ų81.431%0.31443%0.429SS..  trans-96.691171.2-65-176.2000110.1R8 F10 V24 P178R8-L176 HydrophobicContact CB-CB 4.35Å; R8-L176 PolarHBondContact O-N 3.01Å; F10-L176 HydrophobicContact CB-CD1 4.19Å; F10-L176 HydrophobicContact CB-CD2 4.26Å; F10-L176 HydrophobicContact CB-CG 4.09Å; F10-L176 HydrophobicContact CD1-CD2 3.47Å; F10-L176 VanDerWaalsContact CD1-CD2 3.47Å; F10-L176 HydrophobicContact CD1-CG 3.82Å; F10-L176 HydrophobicContact CE1-CD2 4.06Å; F10-L176 HydrophobicContact CG-CD2 4.04Å; F10-L176 HydrophobicContact CG-CG 4.32Å; V24-L176 HydrophobicContact CB-CD1 4.42Å; V24-L176 HydrophobicContact CG1-CD1 3.62Å; V24-L176 HydrophobicContact CG2-CD1 3.92Å; L176-P178 WeakPolarHBondContact O-CD 3.48Å
177I85.9Confident76.8Confident132 Ų13288.8 Ų88.868%0.67746%0.457SS*.  trans-62.6121.4172.9-58.1175.1000109.2K179I177-K179 PolarHBondContact O-N 2.92Å
178P77.6Confident74.9Confident99 Ų9992.2 Ų92.264%0.64347%0.471SS*.  trans-70.999.5-178.928-33.9000110.7V5 L176 S180V5-P178 HydrophobicContact CG1-CG 4.39Å; L176-P178 WeakPolarHBondContact O-CD 3.48Å; P178-S180 PolarHBondContact O-N 2.86Å
179K74.1Confident72.8Confident197 Ų197101.5 Ų101.586%0.85751%0.506SS*.  trans-64.5101.3173.6-66.9-177-179.5178.80109.7I177 K181I177-K179 PolarHBondContact O-N 2.92Å; K179-K181 PolarHBondContact O-N 3.2Å
180S64.5Low70.6Confident106 Ų106105.4 Ų105.474%0.74153%0.525SS*.  trans-58.7132.2178.559.30000110.5P178 G182P178-S180 PolarHBondContact O-N 2.86Å; S180-G182 PolarHBondContact O-N 3.43Å; S180-G182 VanDerWaalsContact O-N 3.16Å
181K57.4Low68.3Low195 Ų195113.7 Ų113.785%0.84856%0.561SS**SBendtrans-74.5-0.5-177.6-68.4-177.9178.4176.60113.4K179 K183 K184K179-K181 PolarHBondContact O-N 3.2Å; K181-K183 PolarHBondContact O-N 3.12Å; K181-K184 PolarHBondContact O-N 3.38Å
182G56Low66.2Low48 Ų48114.7 Ų114.750%0.49558%0.575SS.*THydrogen-bonded Turntrans-72.925.3-174.500000117.3S180S180-G182 PolarHBondContact O-N 3.43Å; S180-G182 VanDerWaalsContact O-N 3.16Å
183K49.1Very low64Low187 Ų187114.7 Ų114.781%0.81358%0.58SS**THydrogen-bonded Turntrans-133.79.2165.2-71.5-164.3174.8-174.20114.2K181K181-K183 PolarHBondContact O-N 3.12Å
184K46.8Very low61.5Low186 Ų186118.5 Ų118.581%0.80961%0.607SS**THydrogen-bonded Turntrans-106.4-14.8167.8-79.1-167.9175.4-175.20114K181K181-K184 PolarHBondContact O-N 3.38Å
185A49.8Very low59.3Low62 Ų62122.8 Ų122.851%0.51264%0.635SS.*SBendtrans-74.4-55.6170.600000110.5K187 K188 R189A185-K187 PolarHBondContact O-N 2.8Å; A185-K188 CarbonylContact O-C 3.5Å; A185-K188 WeakPolarHBondContact O-CA 3.37Å; A185-K188 VanDerWaalsContact O-CB 3.27Å; A185-K188 WeakPolarHBondContact O-CB 3.49Å; A185-K188 PolarHBondContact O-N 3.31Å; A185-R189 PolarHBondContact O-N 2.94Å; A185-R189 VanDerWaalsContact O-N 3.15Å
186D53.3Low57Low81 Ų81125.2 Ų125.243%0.43366%0.658SS.*Hα-helixtrans-68.9-35.9-173.5-49.7-74.1000112K188 R189 E190D186-K188 PolarHBondContact O-N 3.02Å; D186-R189 CarbonylContact O-C 3.49Å; D186-R189 WeakPolarHBondContact O-CA 3.49Å; D186-R189 PolarHBondContact O-N 2.9Å; D186-E190 WeakPolarHBondContact O-CB 3.44Å; D186-E190 VanDerWaalsContact O-CG 3.22Å; D186-E190 WeakPolarHBondContact O-CG 3.32Å; D186-E190 PolarHBondContact O-N 2.92Å
187K50.2Low54.6Low173 Ų173127.8 Ų127.875%0.75268%0.681SS**Hα-helixtrans-65.6-4.5170.5-161.8157.8-173.8165.60114.3A185A185-K187 PolarHBondContact O-N 2.8Å
188K52Low52.1Low175 Ų175125.7 Ų125.776%0.76169%0.692SS**Hα-helixtrans-102.8-18.8166.8-161.2-175.1177.3-169.30112.7A185 D186A185-K188 CarbonylContact O-C 3.5Å; A185-K188 WeakPolarHBondContact O-CA 3.37Å; A185-K188 VanDerWaalsContact O-CB 3.27Å; A185-K188 WeakPolarHBondContact O-CB 3.49Å; A185-K188 PolarHBondContact O-N 3.31Å; D186-K188 PolarHBondContact O-N 3.02Å
189R51.2Low50Low197 Ų197124.9 Ų124.974%0.74370%0.702SS**Hα-helixtrans-91.3-44.3179.3-147.5176.5-171.1-165.30112.1A185 D186 K191 A192 S193A185-R189 PolarHBondContact O-N 2.94Å; A185-R189 VanDerWaalsContact O-N 3.15Å; D186-R189 CarbonylContact O-C 3.49Å; D186-R189 WeakPolarHBondContact O-CA 3.49Å; D186-R189 PolarHBondContact O-N 2.9Å; R189-K191 PolarHBondContact O-N 3.42Å; R189-A192 WeakPolarHBondContact O-CA 3.43Å; R189-A192 WeakPolarHBondContact O-CB 3.24Å; R189-A192 PolarHBondContact O-N 3.11Å; R189-S193 PolarHBondContact O-N 2.98Å; R189-S193 VanDerWaalsContact O-N 3.1Å; R189-S193 PolarHBondContact O-OG 3.16Å
190E49.8Very low47.9Very low134 Ų134120.5 Ų120.563%0.62670%0.696SS**Hα-helixtrans-49.5-38.6166.9-70.5-74.7103.400112.1D186 A192 S193 S194D186-E190 WeakPolarHBondContact O-CB 3.44Å; D186-E190 VanDerWaalsContact O-CG 3.22Å; D186-E190 WeakPolarHBondContact O-CG 3.32Å; D186-E190 PolarHBondContact O-N 2.92Å; E190-A192 PolarHBondContact O-N 3.15Å; E190-S193 WeakPolarHBondContact CA-OG 3.28Å; E190-S193 PolarHBondContact O-OG 2.96Å; E190-S193 VanDerWaalsContact O-OG 3.11Å; E190-S194 WeakPolarHBondContact O-CB 3.33Å; E190-S194 PolarHBondContact O-N 3Å; E190-S194 VanDerWaalsContact O-N 3.15Å
191K48.3Very low46.3Very low174 Ų174120.8 Ų120.876%0.75770%0.698SS**Hα-helixtrans-8311.4179.7-150.3173.8-177.1171.60114R189R189-K191 PolarHBondContact O-N 3.42Å
192A50.9Low45Very low63 Ų63118.5 Ų118.552%0.52170%0.695SS.*Hα-helixtrans-120.9-28.5170.400000111.7R189 E190 S195R189-A192 WeakPolarHBondContact O-CA 3.43Å; R189-A192 WeakPolarHBondContact O-CB 3.24Å; R189-A192 PolarHBondContact O-N 3.11Å; E190-A192 PolarHBondContact O-N 3.15Å; A192-S195 PolarHBondContact O-OG 2.97Å; A192-S195 VanDerWaalsContact O-OG 3.06Å
193S49.8Very low43.8Very low64 Ų64121.5 Ų121.545%0.44871%0.708SS.*Hα-helixtrans-74.3-30.9169.947.40000112.9R189 E190 S195R189-S193 PolarHBondContact O-N 2.98Å; R189-S193 VanDerWaalsContact O-N 3.1Å; R189-S193 PolarHBondContact O-OG 3.16Å; E190-S193 WeakPolarHBondContact CA-OG 3.28Å; E190-S193 PolarHBondContact O-OG 2.96Å; E190-S193 VanDerWaalsContact O-OG 3.11Å; S193-S195 PolarHBondContact O-N 3.19Å
194S44.6Very low43Very low95 Ų95121.3 Ų121.366%0.66471%0.711SS**THydrogen-bonded Turntrans-72.435.6179.781.80000115E190E190-S194 WeakPolarHBondContact O-CB 3.33Å; E190-S194 PolarHBondContact O-N 3Å; E190-S194 VanDerWaalsContact O-N 3.15Å
195S47.3Very low42.1Very low98 Ų98118.3 Ų118.369%0.68571%0.713SS**THydrogen-bonded Turntrans-146.312.5-177.247.20000115.7A192 S193A192-S195 PolarHBondContact O-OG 2.97Å; A192-S195 VanDerWaalsContact O-OG 3.06Å; S193-S195 PolarHBondContact O-N 3.19Å
196S47.6Very low41.2Very low104 Ų104120 Ų12073%0.72772%0.721SS**SBendtrans-143.422.9-176.2630000115.7
197S41.2Very low40Very low113 Ų113121.5 Ų121.579%0.7974%0.738SS**  trans-155.6120.5173.2580000111
198G33.1Very low38.9Very low88 Ų88120.1 Ų120.191%0.90774%0.738SS**  trans164.181.4-179.800000111.2
199G33.4Very low37.8Very low83 Ų83115.9 Ų115.986%0.85673%0.731SS**  trans172.869.7-175.500000113.8
200S30.3Very low36.8Very low104 Ų104112 Ų11273%0.72773%0.734SS**  trans-169.5123.8148.1179.90000108.3
201S30.2Very low35.8Very low112 Ų112111.3 Ų111.378%0.78374%0.744SS**  trans-165105.4165.157.50000106.2
202D29.6Very low34.9Very low148 Ų148106.4 Ų106.479%0.79174%0.743SS**  trans-72.8147.9-171.3-48.3-92.2000111.6
203S31.6Very low34.1Very low110 Ų110108.9 Ų108.977%0.76976%0.757SS**  trans-158.1115.2163.263.30000109
204E32.2Very low33.6Very low184 Ų184115.1 Ų115.186%0.8678%0.779SS**  trans-73.7138.7-175.450.1-91.774.600114.1
205S27.3Very low33.3Very low123 Ų123117.6 Ų117.686%0.8678%0.78SS**  trans-162.2162.8142.1-160.20000110.2
206S31.9Very low33Very low97 Ų97117.8 Ų117.868%0.67878%0.781SS**  trans-107.2174.4-165.353.40000114.3
207S28.2Very low32.8Very low112 Ų112118.2 Ų118.278%0.78377%0.772SS**  trans66149.1164.158.30000118.4
208D26.2Very low33Very low144 Ų144120.2 Ų120.277%0.7777%0.766SS**  cis-158.5163.2-26.5-169.7-118.6000110.2
209S28.7Very low33.6Very low86 Ų86120.7 Ų120.760%0.60174%0.744SS**  trans36.5105.1159.8-66.90000122.6
210S30.3Very low34.4Very low116 Ų116119.7 Ų119.781%0.81173%0.725SS**  86.8153.4118.983.20000123.4
211S30.2Very low35.4Very low119 Ų119120.7 Ų120.783%0.83272%0.716SS**  trans76.2105.2151.1-152.20000121.8
212G28.3Very low36.5Very low71 Ų71122.6 Ų122.673%0.73271%0.71SS**  trans82.4152.2154.100000117.9
213S34.2Very low37.8Very low116 Ų116122.9 Ų122.981%0.81170%0.7SS**  cis-156.1161.9-10.4-76.50000110.3E215S213-E215 PolarHBondContact O-N 2.83Å
214E38.5Very low38.8Very low195 Ų195125.7 Ų125.791%0.91170%0.698SS**THydrogen-bonded Turntrans-7668.2-167.8-62.1-164.9111.500117.2
215E40Very low40.1Very low147 Ų147124.3 Ų124.369%0.68769%0.689SS**THydrogen-bonded Turntrans-121.3-31.3176.7-95.2-76.892.800116S213 E217S213-E215 PolarHBondContact O-N 2.83Å; E215-E217 PolarHBondContact O-N 3.25Å
216S40.8Very low41.8Very low102 Ų102122.6 Ų122.671%0.71367%0.668SS**Hα-helixtrans-73.5-23.9-167.160.90000115.7K218S216-K218 PolarHBondContact O-N 2.95Å
217E43.3Very low43.3Very low113 Ų113126.3 Ų126.353%0.52867%0.672SS.*Hα-helixtrans-69.6-28.3-174-105.8-80.9103.800114.1E215 S220 K221E215-E217 PolarHBondContact O-N 3.25Å; E217-S220 PolarHBondContact O-OG 2.79Å; E217-K221 WeakPolarHBondContact O-CD 3.29Å; E217-K221 IonicContact OE1-NZ 3.22Å; E217-K221 VanDerWaalsContact OE2-CE 3.31Å; E217-K221 WeakPolarHBondContact OE2-CE 3.47Å; E217-K221 IonicContact OE2-NZ 2.73Å; E217-K221 PolarHBondContact OE2-NZ 2.92Å
218K45.3Very low44.9Very low155 Ų155129 Ų12967%0.67467%0.669SS**Hα-helixtrans-77.1-36.7-178.8-74.7168.9-174.8153.20112.4S216 K222S216-K218 PolarHBondContact O-N 2.95Å; K218-K222 WeakPolarHBondContact O-CB 3.07Å; K218-K222 PolarHBondContact O-N 2.99Å
219E45.9Very low46.7Very low97 Ų97126.6 Ų126.645%0.45366%0.656SS.*Hα-helixtrans-71.5-39-174.7-139.7-132.114600112.3K221 K222 R223E219-K221 VanDerWaalsContact C-N 3.33Å; E219-K221 PolarHBondContact O-N 3.45Å; E219-K222 WeakPolarHBondContact O-CB 3.42Å; E219-K222 PolarHBondContact O-N 3.31Å; E219-R223 VanDerWaalsContact CD-NE 3.34Å; E219-R223 VanDerWaalsContact CD-NH2 3.3Å; E219-R223 WeakPolarHBondContact O-CG 3.17Å; E219-R223 PolarHBondContact O-N 3.35Å; E219-R223 IonicContact OE1-CZ 2.54Å; E219-R223 IonicContact OE1-NE 2.63Å; E219-R223 PolarHBondContact OE1-NE 2.93Å; E219-R223 IonicContact OE1-NH2 2.58Å; E219-R223 PolarHBondContact OE1-NH2 3.28Å; E219-R223 IonicContact OE2-CZ 3.21Å; E219-R223 IonicContact OE2-NE 2.94Å; E219-R223 PolarHBondContact OE2-NE 3.49Å; E219-R223 IonicContact OE2-NH2 2.82Å; E219-R223 PolarHBondContact OE2-NH2 2.99Å
220S49.6Very low48.6Very low63 Ų63128.4 Ų128.444%0.44165%0.653SS.*Hα-helixtrans-59.5-43.8177.1780000111.4E217 K224E217-S220 PolarHBondContact O-OG 2.79Å; S220-K224 WeakPolarHBondContact O-CB 3.29Å; S220-K224 PolarHBondContact O-N 3.29Å
221K51.7Low50.2Low124 Ų124130.8 Ų130.854%0.53965%0.649SS.*Hα-helixtrans-67.2-39.7176.2-70.8169.31801690111.5E217 E219 K224 K225E217-K221 WeakPolarHBondContact O-CD 3.29Å; E217-K221 IonicContact OE1-NZ 3.22Å; E217-K221 VanDerWaalsContact OE2-CE 3.31Å; E217-K221 WeakPolarHBondContact OE2-CE 3.47Å; E217-K221 IonicContact OE2-NZ 2.73Å; E217-K221 PolarHBondContact OE2-NZ 2.92Å; E219-K221 VanDerWaalsContact C-N 3.33Å; E219-K221 PolarHBondContact O-N 3.45Å; K221-K224 PolarHBondContact O-N 3.02Å; K221-K225 WeakPolarHBondContact O-CB 3.26Å; K221-K225 PolarHBondContact O-N 2.77Å
222K53.3Low51.7Low152 Ų152132.7 Ų132.766%0.66164%0.642SS**Hα-helixtrans-60-54.8173.7-167.9177.8-179.3-177.80111.3K218 E219 K224 K225 E226K218-K222 WeakPolarHBondContact O-CB 3.07Å; K218-K222 PolarHBondContact O-N 2.99Å; E219-K222 WeakPolarHBondContact O-CB 3.42Å; E219-K222 PolarHBondContact O-N 3.31Å; K222-K224 VanDerWaalsContact C-N 3.29Å; K222-K224 PolarHBondContact O-N 2.75Å; K222-K225 PolarHBondContact O-N 3.4Å; K222-K225 VanDerWaalsContact O-N 3.16Å; K222-E226 PolarHBondContact O-N 3.06Å
223R55.8Low53.3Low154 Ų154134.6 Ų134.658%0.58163%0.632SS**Hα-helixtrans-57.8-37.6177-68.9-175.6-176.1-164.66.9112.6E219 E226 K227E219-R223 VanDerWaalsContact CD-NE 3.34Å; E219-R223 VanDerWaalsContact CD-NH2 3.3Å; E219-R223 WeakPolarHBondContact O-CG 3.17Å; E219-R223 PolarHBondContact O-N 3.35Å; E219-R223 IonicContact OE1-CZ 2.54Å; E219-R223 IonicContact OE1-NE 2.63Å; E219-R223 PolarHBondContact OE1-NE 2.93Å; E219-R223 IonicContact OE1-NH2 2.58Å; E219-R223 PolarHBondContact OE1-NH2 3.28Å; E219-R223 IonicContact OE2-CZ 3.21Å; E219-R223 IonicContact OE2-NE 2.94Å; E219-R223 PolarHBondContact OE2-NE 3.49Å; E219-R223 IonicContact OE2-NH2 2.82Å; E219-R223 PolarHBondContact OE2-NH2 2.99Å; R223-E226 PolarHBondContact O-N 2.79Å; R223-K227 PolarHBondContact O-N 2.75Å
224K53.9Low54.8Low170 Ų170136.5 Ų136.574%0.73963%0.626SS**Hα-helixtrans-70.4-38.6178.1-158.1169.4-172.1173.30112.3S220 K221 K222 K228S220-K224 WeakPolarHBondContact O-CB 3.29Å; S220-K224 PolarHBondContact O-N 3.29Å; K221-K224 PolarHBondContact O-N 3.02Å; K222-K224 VanDerWaalsContact C-N 3.29Å; K222-K224 PolarHBondContact O-N 2.75Å; K224-K228 WeakPolarHBondContact O-CB 3.4Å; K224-K228 PolarHBondContact O-N 3Å
225K57.8Low55.8Low154 Ų154134.9 Ų134.967%0.6762%0.616SS**Hα-helixtrans-64.7-42.5171.8-170.5175.9-177.9-179.40111K221 K222 K228 L229K221-K225 WeakPolarHBondContact O-CB 3.26Å; K221-K225 PolarHBondContact O-N 2.77Å; K222-K225 PolarHBondContact O-N 3.4Å; K222-K225 VanDerWaalsContact O-N 3.16Å; K225-K228 WeakPolarHBondContact O-CB 3.2Å; K225-K228 PolarHBondContact O-N 3.22Å; K225-L229 HydrophobicContact CG-CD1 4.46Å; K225-L229 PolarHBondContact O-N 3.34Å
226E63Low56.8Low87 Ų87135.7 Ų135.741%0.40762%0.617SS.*Hα-helixtrans-67.8-45.3-179.8-154.9-159.1127.300113K222 R223 K228 L229 K230K222-E226 PolarHBondContact O-N 3.06Å; R223-E226 PolarHBondContact O-N 2.79Å; E226-K228 PolarHBondContact O-N 3.44Å; E226-L229 PolarHBondContact O-N 2.85Å; E226-L229 VanDerWaalsContact O-N 3.08Å; E226-K230 PolarHBondContact O-N 3.24Å; E226-K230 VanDerWaalsContact OE1-CE 3.25Å; E226-K230 WeakPolarHBondContact OE1-CE 3.22Å; E226-K230 IonicContact OE1-NZ 2.69Å; E226-K230 PolarHBondContact OE1-NZ 2.83Å
227K64Low57.7Low175 Ų175136.6 Ų136.676%0.76161%0.61SS**Hα-helixtrans-58.3-33.5170.7-93.6-179.7176.5172.60112.2R223 K231R223-K227 PolarHBondContact O-N 2.75Å; K227-K231 WeakPolarHBondContact O-CB 3.39Å; K227-K231 PolarHBondContact O-N 2.95Å
228K61Low58.5Low168 Ų168138.8 Ų138.873%0.7362%0.617SS**Hα-helixtrans-71.1-36.3175.4-159.4175-176-179.40111.8K224 K225 E226 K232K224-K228 WeakPolarHBondContact O-CB 3.4Å; K224-K228 PolarHBondContact O-N 3Å; K225-K228 WeakPolarHBondContact O-CB 3.2Å; K225-K228 PolarHBondContact O-N 3.22Å; E226-K228 PolarHBondContact O-N 3.44Å; K228-K232 WeakPolarHBondContact O-CB 3.24Å; K228-K232 PolarHBondContact O-N 3Å
229L64.5Low59Low94 Ų94137 Ų13749%0.49261%0.61SS.*Hα-helixtrans-69.2-51.9173.5-75.5165.8000112.2K225 E226 K231 K232 Q233K225-L229 HydrophobicContact CG-CD1 4.46Å; K225-L229 PolarHBondContact O-N 3.34Å; E226-L229 PolarHBondContact O-N 2.85Å; E226-L229 VanDerWaalsContact O-N 3.08Å; L229-K231 PolarHBondContact O-N 3.09Å; L229-K232 CarbonylContact O-C 3.56Å; L229-K232 WeakPolarHBondContact O-CA 3.33Å; L229-K232 WeakPolarHBondContact O-CB 3.34Å; L229-K232 PolarHBondContact O-N 3.41Å; L229-Q233 PolarHBondContact O-N 3.43Å
230K68.3Low59.4Low124 Ų124138 Ų13854%0.53961%0.613SS.*Hα-helixtrans-57.8-35175.5-77.1173.7169.4167.80112.1E226 K234E226-K230 PolarHBondContact O-N 3.24Å; E226-K230 VanDerWaalsContact OE1-CE 3.25Å; E226-K230 WeakPolarHBondContact OE1-CE 3.22Å; E226-K230 IonicContact OE1-NZ 2.69Å; E226-K230 PolarHBondContact OE1-NZ 2.83Å; K230-K234 WeakPolarHBondContact O-CB 3.48Å; K230-K234 PolarHBondContact O-N 2.84Å
231K64.3Low59.6Low166 Ų166137.5 Ų137.572%0.72261%0.609SS**Hα-helixtrans-72.6-26.6171.7-169170.9-176.4174.90113.9K227 L229 K235K227-K231 WeakPolarHBondContact O-CB 3.39Å; K227-K231 PolarHBondContact O-N 2.95Å; L229-K231 PolarHBondContact O-N 3.09Å; K231-K235 WeakPolarHBondContact O-CB 3.16Å; K231-K235 PolarHBondContact O-N 2.67Å
232K62.1Low59.7Low159 Ų159135.5 Ų135.569%0.69161%0.607SS**Hα-helixtrans-77.2-40.5172.6-165-179.7-178.8-173.10111K228 L229 K235 K236K228-K232 WeakPolarHBondContact O-CB 3.24Å; K228-K232 PolarHBondContact O-N 3Å; L229-K232 CarbonylContact O-C 3.56Å; L229-K232 WeakPolarHBondContact O-CA 3.33Å; L229-K232 WeakPolarHBondContact O-CB 3.34Å; L229-K232 PolarHBondContact O-N 3.41Å; K232-K235 PolarHBondContact O-N 2.85Å; K232-K236 PolarHBondContact O-N 3.45Å
233Q62.5Low59.7Low112 Ų112132 Ų13252%0.52359%0.593SS.*Hα-helixtrans-60.8-53.6171.1-75.9167.3-52.800110.9L229 K235 K236 E237L229-Q233 PolarHBondContact O-N 3.43Å; Q233-K235 PolarHBondContact O-N 2.95Å; Q233-K235 VanDerWaalsContact O-N 3.07Å; Q233-K236 CarbonylContact O-C 3.5Å; Q233-K236 WeakPolarHBondContact O-CA 3.39Å; Q233-K236 WeakPolarHBondContact O-CB 3.19Å; Q233-K236 PolarHBondContact O-N 3.2Å; Q233-E237 WeakPolarHBondContact O-CG 3.34Å; Q233-E237 PolarHBondContact O-N 2.6Å
234K64.4Low59.4Low155 Ų155128.3 Ų128.367%0.67458%0.582SS**Hα-helixtrans-63.2-18.8177.3-163.7158.4-175.51560114.6K230 E237 K238K230-K234 WeakPolarHBondContact O-CB 3.48Å; K230-K234 PolarHBondContact O-N 2.84Å; K234-E237 VanDerWaalsContact CA-OE2 3.31Å; K234-E237 WeakPolarHBondContact CA-OE2 3.33Å; K234-K238 VanDerWaalsContact O-CB 3.28Å; K234-K238 WeakPolarHBondContact O-CB 3.47Å; K234-K238 PolarHBondContact O-N 2.79Å
235K59.8Low59.2Low162 Ų162123.6 Ų123.670%0.70457%0.568SS**Hα-helixtrans-84.5-28167.8-169.2-177.7176.6-167.60112.7K231 K232 Q233 K239K231-K235 WeakPolarHBondContact O-CB 3.16Å; K231-K235 PolarHBondContact O-N 2.67Å; K232-K235 PolarHBondContact O-N 2.85Å; Q233-K235 PolarHBondContact O-N 2.95Å; Q233-K235 VanDerWaalsContact O-N 3.07Å; K235-K239 WeakPolarHBondContact O-CB 3.37Å; K235-K239 PolarHBondContact O-N 3.32Å
236K60.6Low58.9Low164 Ų164118.1 Ų118.171%0.71355%0.551SS**Hα-helixtrans-77.2-42.4173.7-161.2-175.2-178.1-167.60111K232 Q233 K239 K240K232-K236 PolarHBondContact O-N 3.45Å; Q233-K236 CarbonylContact O-C 3.5Å; Q233-K236 WeakPolarHBondContact O-CA 3.39Å; Q233-K236 WeakPolarHBondContact O-CB 3.19Å; Q233-K236 PolarHBondContact O-N 3.2Å; K236-K239 CarbonylContact O-C 3.37Å; K236-K239 WeakPolarHBondContact O-CA 3.43Å; K236-K239 WeakPolarHBondContact O-CB 3.33Å; K236-K239 PolarHBondContact O-N 2.78Å; K236-K240 PolarHBondContact O-N 2.72Å
237E61Low58.1Low121 Ų121119.6 Ų119.657%0.56556%0.558SS**Hα-helixtrans-57.5-51.2169.8-68.2164.1171.400110.7Q233 K234 K239 K240 S241Q233-E237 WeakPolarHBondContact O-CG 3.34Å; Q233-E237 PolarHBondContact O-N 2.6Å; K234-E237 VanDerWaalsContact CA-OE2 3.31Å; K234-E237 WeakPolarHBondContact CA-OE2 3.33Å; E237-K239 PolarHBondContact O-N 3.17Å; E237-K239 VanDerWaalsContact O-N 3.07Å; E237-K240 PolarHBondContact O-N 3.45Å; E237-K240 VanDerWaalsContact O-N 3.15Å; E237-S241 PolarHBondContact O-N 3.48Å
238K59.5Low57.4Low158 Ų158117.8 Ų117.869%0.68755%0.553SS**Hα-helixtrans-72.86174.1-171.8152.9-177.7156.40114.3K234 V242K234-K238 VanDerWaalsContact O-CB 3.28Å; K234-K238 WeakPolarHBondContact O-CB 3.47Å; K234-K238 PolarHBondContact O-N 2.79Å; K238-V242 WeakPolarHBondContact O-CG2 3.33Å
239K54.9Low56.8Low118 Ų118116.8 Ų116.851%0.51355%0.548SS..Hα-helixtrans-101.6-46.7163.9-142.1178.5173.1-750109.5K235 K236 E237 S241 V242 E243K235-K239 WeakPolarHBondContact O-CB 3.37Å; K235-K239 PolarHBondContact O-N 3.32Å; K236-K239 CarbonylContact O-C 3.37Å; K236-K239 WeakPolarHBondContact O-CA 3.43Å; K236-K239 WeakPolarHBondContact O-CB 3.33Å; K236-K239 PolarHBondContact O-N 2.78Å; E237-K239 PolarHBondContact O-N 3.17Å; E237-K239 VanDerWaalsContact O-N 3.07Å; K239-S241 VanDerWaalsContact C-N 3.33Å; K239-S241 PolarHBondContact O-N 3.44Å; K239-V242 CarbonylContact O-C 3.51Å; K239-V242 WeakPolarHBondContact O-CA 3.43Å; K239-V242 WeakPolarHBondContact O-CB 3.24Å; K239-V242 PolarHBondContact O-N 2.83Å; K239-E243 IonicContact NZ-OE1 3.03Å; K239-E243 PolarHBondContact NZ-OE1 2.91Å; K239-E243 PolarHBondContact O-N 3.34Å
240K54.6Low55.8Low119 Ų119120.4 Ų120.452%0.51756%0.562SS.*Hα-helixtrans-54.7-45.1172.6-153.2-171.4-172.4-61.90111.6K236 E237 V242 E243 E244K236-K240 PolarHBondContact O-N 2.72Å; E237-K240 PolarHBondContact O-N 3.45Å; E237-K240 VanDerWaalsContact O-N 3.15Å; K240-V242 PolarHBondContact O-N 2.86Å; K240-V242 VanDerWaalsContact O-N 3.08Å; K240-E243 PolarHBondContact N-OE2 2.87Å; K240-E243 CarbonylContact O-C 3.6Å; K240-E243 PolarHBondContact O-N 3.26Å; K240-E243 VanDerWaalsContact O-N 3.14Å; K240-E244 VanDerWaalsContact C-OE2 3.31Å; K240-E244 HydrophobicContact CG-CG 4.35Å; K240-E244 IonicContact NZ-OE1 3.01Å; K240-E244 PolarHBondContact NZ-OE1 2.94Å; K240-E244 VanDerWaalsContact O-CB 3.28Å; K240-E244 WeakPolarHBondContact O-CB 3.42Å; K240-E244 WeakPolarHBondContact O-CG 3.34Å; K240-E244 PolarHBondContact O-N 3.49Å
241S53.8Low54.6Low52 Ų52122 Ų12236%0.36457%0.572SS.*Hα-helixtrans-71.1-2.3175.986.10000115.1E237 K239 E244 T245E237-S241 PolarHBondContact O-N 3.48Å; K239-S241 VanDerWaalsContact C-N 3.33Å; K239-S241 PolarHBondContact O-N 3.44Å; S241-E244 VanDerWaalsContact CA-OE2 3.3Å; S241-E244 WeakPolarHBondContact CA-OE2 3.25Å; S241-E244 PolarHBondContact N-OE2 3.11Å; S241-T245 PolarHBondContact O-OG1 3.4Å
242V55.6Low53.7Low81 Ų81121.4 Ų121.449%0.49157%0.572SS.*Hα-helixtrans-113.7-20.5175.9175.60000110.5K238 K239 K240 T245 A246K238-V242 WeakPolarHBondContact O-CG2 3.33Å; K239-V242 CarbonylContact O-C 3.51Å; K239-V242 WeakPolarHBondContact O-CA 3.43Å; K239-V242 WeakPolarHBondContact O-CB 3.24Å; K239-V242 PolarHBondContact O-N 2.83Å; K240-V242 PolarHBondContact O-N 2.86Å; K240-V242 VanDerWaalsContact O-N 3.08Å; V242-T245 WeakPolarHBondContact CA-OG1 3.49Å; V242-A246 WeakPolarHBondContact O-CB 3.27Å; V242-A246 PolarHBondContact O-N 2.92Å
243E51.4Low53.1Low80 Ų80121 Ų12137%0.37458%0.577SS.*Hα-helixtrans-78.9-47165.7-74149.8170.800109.1K239 K240 T245 A246 E247K239-E243 IonicContact NZ-OE1 3.03Å; K239-E243 PolarHBondContact NZ-OE1 2.91Å; K239-E243 PolarHBondContact O-N 3.34Å; K240-E243 PolarHBondContact N-OE2 2.87Å; K240-E243 CarbonylContact O-C 3.6Å; K240-E243 PolarHBondContact O-N 3.26Å; K240-E243 VanDerWaalsContact O-N 3.14Å; E243-T245 PolarHBondContact O-N 3.48Å; E243-A246 CarbonylContact O-C 3.54Å; E243-A246 WeakPolarHBondContact O-CA 3.26Å; E243-A246 WeakPolarHBondContact O-CB 2.99Å; E243-A246 PolarHBondContact O-N 3.16Å; E243-E247 WeakPolarHBondContact O-CB 3.38Å; E243-E247 WeakPolarHBondContact O-CG 3.41Å; E243-E247 PolarHBondContact O-N 2.87Å
244E50.3Low52Low75 Ų75123.5 Ų123.535%0.3559%0.589SS.*Hα-helixtrans-57.7-44.8171.4-70.9160.3161.200111.9K240 S241 A246 E247 E248K240-E244 VanDerWaalsContact C-OE2 3.31Å; K240-E244 HydrophobicContact CG-CG 4.35Å; K240-E244 IonicContact NZ-OE1 3.01Å; K240-E244 PolarHBondContact NZ-OE1 2.94Å; K240-E244 VanDerWaalsContact O-CB 3.28Å; K240-E244 WeakPolarHBondContact O-CB 3.42Å; K240-E244 WeakPolarHBondContact O-CG 3.34Å; K240-E244 PolarHBondContact O-N 3.49Å; S241-E244 VanDerWaalsContact CA-OE2 3.3Å; S241-E244 WeakPolarHBondContact CA-OE2 3.25Å; S241-E244 PolarHBondContact N-OE2 3.11Å; E244-A246 PolarHBondContact O-N 3.45Å; E244-E247 PolarHBondContact O-N 3.45Å; E244-E248 WeakPolarHBondContact O-CB 3.28Å; E244-E248 WeakPolarHBondContact O-CG 3.47Å; E244-E248 PolarHBondContact O-N 3.26Å
245T50.2Low50.9Low71 Ų71122.5 Ų122.544%0.43660%0.595SS.*Hα-helixtrans-81.65.1175.655.70000114.3S241 V242 E243S241-T245 PolarHBondContact O-OG1 3.4Å; V242-T245 WeakPolarHBondContact CA-OG1 3.49Å; E243-T245 PolarHBondContact O-N 3.48Å
246A51.4Low50Low39 Ų39120 Ų12032%0.32259%0.594SS.*Hα-helixtrans-101-37.8162.600000111V242 E243 E244 K249 E250V242-A246 WeakPolarHBondContact O-CB 3.27Å; V242-A246 PolarHBondContact O-N 2.92Å; E243-A246 CarbonylContact O-C 3.54Å; E243-A246 WeakPolarHBondContact O-CA 3.26Å; E243-A246 WeakPolarHBondContact O-CB 2.99Å; E243-A246 PolarHBondContact O-N 3.16Å; E244-A246 PolarHBondContact O-N 3.45Å; A246-K249 CarbonylContact O-C 3.5Å; A246-K249 WeakPolarHBondContact O-CA 3.41Å; A246-K249 PolarHBondContact O-N 2.99Å; A246-E250 PolarHBondContact O-N 3.3Å
247E46.2Very low49.4Very low118 Ų118117.1 Ų117.155%0.55160%0.595SS**Hα-helixtrans-62.9-41.4172.2-71166.3169.700110.6E243 E244 K249 E250 Q251E243-E247 WeakPolarHBondContact O-CB 3.38Å; E243-E247 WeakPolarHBondContact O-CG 3.41Å; E243-E247 PolarHBondContact O-N 2.87Å; E244-E247 PolarHBondContact O-N 3.45Å; E247-K249 PolarHBondContact O-N 3.12Å; E247-E250 PolarHBondContact O-N 3.46Å; E247-Q251 WeakPolarHBondContact O-CG 3.47Å; E247-Q251 PolarHBondContact O-N 3.08Å
248E49.5Very low49.2Very low138 Ų138117.8 Ų117.865%0.64561%0.607SS**Hα-helixtrans-65.3-0.4167.2-71.7179.9159.800114.3E244E244-E248 WeakPolarHBondContact O-CB 3.28Å; E244-E248 WeakPolarHBondContact O-CG 3.47Å; E244-E248 PolarHBondContact O-N 3.26Å
249K49Very low49Very low146 Ų146114.7 Ų114.764%0.63560%0.601SS**Hα-helixtrans-127.3-11.2177.5-77.9-173.4168.3-67.40115.2A246 E247A246-K249 CarbonylContact O-C 3.5Å; A246-K249 WeakPolarHBondContact O-CA 3.41Å; A246-K249 PolarHBondContact O-N 2.99Å; E247-K249 PolarHBondContact O-N 3.12Å
250E43.1Very low49.1Very low170 Ų170117.7 Ų117.779%0.79461%0.609SS**Hα-helixtrans-102.31.7171.2-66.1-174.9173.800111.6A246 E247A246-E250 PolarHBondContact O-N 3.3Å; E247-E250 PolarHBondContact O-N 3.46Å
251Q42.5Very low49.4Very low159 Ų159117.4 Ų117.474%0.74362%0.62SS**SBendtrans-100.3-5.2168-70.5-171.3-0.800115.2E247E247-Q251 WeakPolarHBondContact O-CG 3.47Å; E247-Q251 PolarHBondContact O-N 3.08Å
252E45.9Very low49.8Very low153 Ų153124 Ų12472%0.71565%0.645SS**SBendtrans-92.40.1178.5-70.1-162.5139.100114.7
253D48.5Very low50.3Low151 Ų151126.9 Ų126.981%0.80765%0.653SS**SBendtrans-109.713.8178.9-100.9-36.6000114.2
254E40.5Very low50.9Low163 Ų163127.9 Ų127.976%0.76266%0.659SS**  trans-102.995.1158.3-81.6-155.2133.600110.7T256E254-T256 PolarHBondContact O-N 3.02Å
255V41.5Very low51.6Low134 Ų134129.2 Ų129.281%0.81268%0.675SS**  trans-79.169.4178.2-170.20000111.1S257V255-S257 PolarHBondContact O-N 2.94Å
256T40Very low52.7Low110 Ų110131.7 Ų131.768%0.67569%0.692SS**  trans-79.5110.2165.354.90000109.8E254 T258E254-T256 PolarHBondContact O-N 3.02Å; T256-T258 PolarHBondContact O-N 2.76Å
257S49.1Very low53.3Low104 Ų104136.5 Ų136.573%0.72771%0.711SS**  trans-78.3103.3-173.758.60000113.4V255V255-S257 PolarHBondContact O-N 2.94Å
258T55.9Low54.3Low135 Ų135136.1 Ų136.183%0.82872%0.719SS**  trans-107.868165.451.30000111.2T256T256-T258 PolarHBondContact O-N 2.76Å
259V56Low54.9Low93 Ų93137.2 Ų137.256%0.56472%0.724SS**  trans-64.5134.8166.9179.10000108.4I264V259-I264 HydrophobicContact CG1-CD1 4.44Å; V259-I264 HydrophobicContact CG1-CG1 3.9Å
260R56.4Low55Low181 Ų181135.9 Ų135.968%0.68372%0.724SS**  trans-64.7135176-67.9178.1171.9-165.4-2.6109.4E262 E263R260-E262 PolarHBondContact O-N 3.4Å; R260-E263 HydrophobicContact CB-CG 4.43Å; R260-E263 PolarHBondContact O-N 3.37Å
261P59.8Low55.7Low113 Ų113136.2 Ų136.273%0.73472%0.718SS**THydrogen-bonded Turntrans-62.4-20.2-172.423.8-33.8000114
262E63.9Low56.1Low190 Ų190138.4 Ų138.489%0.88873%0.725SS**THydrogen-bonded Turntrans-89.5-8.8179.7-61.1-176.2-168.100114.3R260R260-E262 PolarHBondContact O-N 3.4Å
263E64.3Low56.5Low141 Ų141138.3 Ų138.366%0.65973%0.729SS**SBendtrans-94.92.4177.5-70.8-176.3124.400113.4R260 P265R260-E263 HydrophobicContact CB-CG 4.43Å; R260-E263 PolarHBondContact O-N 3.37Å; E263-P265 VanDerWaalsContact O-CD 3.28Å; E263-P265 WeakPolarHBondContact O-CD 3.14Å
264I64.3Low56.3Low101 Ų101137.9 Ų137.952%0.51872%0.723SS.*SBendtrans-85.9110.8175.8-57.3177.9000108.7V259V259-I264 HydrophobicContact CG1-CD1 4.44Å; V259-I264 HydrophobicContact CG1-CG1 3.9Å
265P66Low57.1Low103 Ų103142 Ų14267%0.66973%0.732SS**PPolyproline II helixtrans-63.1138.5173.127.3-34.1000109.6E263 I267E263-P265 VanDerWaalsContact O-CD 3.28Å; E263-P265 WeakPolarHBondContact O-CD 3.14Å; P265-I267 PolarHBondContact O-N 2.95Å; P265-I267 VanDerWaalsContact O-N 3.16Å
266P73.5Confident57.6Low123 Ų123145.9 Ų145.980%0.79973%0.732SS**PPolyproline II helixtrans-58.1123.1-174.222.5-33.4000110.6P268P266-P268 WeakPolarHBondContact O-CD 3.29Å
267I62.7Low57.8Low140 Ų140146.1 Ų146.172%0.71874%0.738SS**PPolyproline II helixtrans-60.5121.5-174.5-58.2175.2000108.6P265 E269P265-I267 PolarHBondContact O-N 2.95Å; P265-I267 VanDerWaalsContact O-N 3.16Å; I267-E269 PolarHBondContact O-N 3.05Å; I267-E269 VanDerWaalsContact O-N 3.16Å
268P68.2Low57.9Low111 Ų111145.4 Ų145.472%0.72173%0.731SS**PPolyproline II helixtrans-64.3120.4-178.525-33.4000110.1P266 N270P266-P268 WeakPolarHBondContact O-CD 3.29Å; P268-N270 PolarHBondContact O-N 3.17Å
269E61.6Low57.4Low160 Ų160144.2 Ų144.275%0.74873%0.726SS**PPolyproline II helixtrans-55.5135-175.8-67.1-168.7141.200112.4I267 R271I267-E269 PolarHBondContact O-N 3.05Å; I267-E269 VanDerWaalsContact O-N 3.16Å; E269-R271 HydrophobicContact CB-CG 4.22Å; E269-R271 PolarHBondContact O-N 2.88Å
270N51.5Low56.9Low118 Ų118145.8 Ų145.863%0.63174%0.738SS**  trans-75.361177-86.4-60.6000112.7P268 F272 L273P268-N270 PolarHBondContact O-N 3.17Å; N270-F272 PolarHBondContact O-N 3.39Å; N270-L273 PolarHBondContact O-N 2.82Å
271R56.8Low55.9Low177 Ų177141.5 Ų141.567%0.66874%0.741SS**THydrogen-bonded Turntrans-57.8-9.9175.7-70.6-176.661.4126.2-2114.5E269E269-R271 HydrophobicContact CB-CG 4.22Å; E269-R271 PolarHBondContact O-N 2.88Å
272F52.4Low54.7Low206 Ų206145 Ų14590%0.90475%0.747SS**THydrogen-bonded Turntrans-79.5-17.8172.1-79.5-83.5000114.5N270N270-F272 PolarHBondContact O-N 3.39Å
273L54.4Low53.2Low151 Ų151143.3 Ų143.379%0.79175%0.745SS**THydrogen-bonded Turntrans-105.9-34.9179-77.3166000113.2N270 R275N270-L273 PolarHBondContact O-N 2.82Å; L273-R275 PolarHBondContact O-N 3.06Å
274M44Very low51.9Low141 Ų141141.6 Ų141.670%0.69575%0.746SS**  trans-87.486.5177.5-76.6-69.3-101.500111.9R276M274-R276 PolarHBondContact O-N 3.44Å
275R56.7Low50.3Low251 Ų251144 Ų14495%0.94776%0.76SS**  trans-79.159174.2-161.9-177.7-176.3-115.6-1.4112.5L273L273-R275 PolarHBondContact O-N 3.06Å
276R51.8Low48.6Very low214 Ų214148.9 Ų148.981%0.80877%0.771SS**  trans-118.1128.5163.4-82.6180164.5170.9-6.3108.2M274M274-R276 PolarHBondContact O-N 3.44Å
277S45.1Very low46.6Very low115 Ų115151.2 Ų151.280%0.80477%0.771SS**PPolyproline II helixtrans-69.8142.3171.6-54.40000109.5
278P50.4Low45.2Very low89 Ų89151.9 Ų151.958%0.57878%0.776SS**PPolyproline II helixtrans-60.9147.5163.3-18.231.6000110.3
279P46.6Very low43.5Very low111 Ų111155.9 Ų155.972%0.72179%0.785SS**PPolyproline II helixtrans-62.9157.5157.331.1-33.9000109.7
280P43.7Very low42Very low125 Ų125158.1 Ų158.181%0.81279%0.792SS**PPolyproline II helixtrans-62.3140.2171.128.5-34000110
281A36.4Very low41.1Very low91 Ų91157.8 Ų157.875%0.75279%0.79SS**PPolyproline II helixtrans-80.8134.4175.800000110.5
282E33.5Very low40.3Very low186 Ų186154.7 Ų154.787%0.86979%0.793SS**PPolyproline II helixtrans-83.6133.4167.3-65175.315900108.6P284E282-P284 WeakPolarHBondContact O-CD 3.35Å
283N32.5Very low39.3Very low155 Ų155154.1 Ų154.183%0.82979%0.785SS**PPolyproline II helixtrans-91.5117.1175.3-68.3-36.4000109
284P37.1Very low38Very low105 Ų105156.2 Ų156.268%0.68279%0.788SS**PPolyproline II helixtrans-77162.8168.133.3-34.6000111.4E282E282-P284 WeakPolarHBondContact O-CD 3.35Å
285N31.7Very low37.5Very low151 Ų151158 Ų15881%0.80779%0.792SS**  trans70.376.5165.7-55.64.3000117.3
286K30.6Very low36.1Very low207 Ų207153.4 Ų153.490%0.978%0.781SS**  -130.8130111.9-87.6-159.7171.7-164.40109.6
287E31.3Very low35.3Very low171 Ų171150 Ų15080%0.79978%0.779SS**  trans-85.8143.2166.6-63172.1130.500108
288D33.8Very low34.5Very low155 Ų155154.9 Ų154.983%0.82978%0.78SS**  167.9145.9120.3-87-33.6000114
289E32Very low33.5Very low194 Ų194155.7 Ų155.791%0.90779%0.787SS**  trans60.8159163.4-63.3-143.8112.200122.5
290K30.4Very low32.8Very low207 Ų207161.5 Ų161.590%0.980%0.795SS**  trans-125.9134.9179.1-55.8167.1-177167.40109.5
291D30.9Very low32.1Very low111 Ų111164.1 Ų164.159%0.59480%0.796SS**  trans-154.3130.7140-170.960.5000110.4R293D291-R293 VanDerWaalsContact CG-NH2 3.32Å; D291-R293 IonicContact OD1-NH2 3.48Å; D291-R293 PolarHBondContact OD1-NH2 2.66Å; D291-R293 IonicContact OD2-CZ 2.76Å; D291-R293 IonicContact OD2-NE 3.15Å; D291-R293 PolarHBondContact OD2-NE 3.23Å; D291-R293 IonicContact OD2-NH2 2.7Å; D291-R293 PolarHBondContact OD2-NH2 3.2Å
292P41.2Very low31.6Very low113 Ų113167.4 Ų167.473%0.73480%0.801SS**  trans-102.3125.8-175.835.5-29.8000112.9
293R30.6Very low31.4Very low194 Ų194163.1 Ų163.173%0.73280%0.797SS**  trans-156.8103.5176.7-117.8169.6-83.8-140.3-6.2115.2D291D291-R293 VanDerWaalsContact CG-NH2 3.32Å; D291-R293 IonicContact OD1-NH2 3.48Å; D291-R293 PolarHBondContact OD1-NH2 2.66Å; D291-R293 IonicContact OD2-CZ 2.76Å; D291-R293 IonicContact OD2-NE 3.15Å; D291-R293 PolarHBondContact OD2-NE 3.23Å; D291-R293 IonicContact OD2-NH2 2.7Å; D291-R293 PolarHBondContact OD2-NH2 3.2Å
294K28.6Very low31.3Very low194 Ų194158.7 Ų158.784%0.84379%0.789SS**  trans54.5147.9154.1-57179.3-179.6-179.70116.9
295K31.9Very low30.9Very low179 Ų179161.5 Ų161.578%0.77880%0.797SS**  cis-158.6124.827.6-150170.4178.2-165.30106.6
296E27.3Very low30.9Very low154 Ų154164.2 Ų164.272%0.7280%0.797SS**  38.5101.4100-60.8-176.411800116.3
297D34.6Very low30.9Very low144 Ų144160.7 Ų160.777%0.7779%0.788SS**  -160.1130.2118.6-96.1-36.9000106.4
298R30.1Very low31.1Very low217 Ų217158.5 Ų158.582%0.81979%0.792SS**  57.3136.664.4-67.1-176171.6-170.5-0.5113.5
299S28.2Very low31.4Very low105 Ų105159.2 Ų159.273%0.73479%0.79SS**  cis-163.1168-1844.60000109.9
300R31.8Very low31.6Very low234 Ų234154.8 Ų154.888%0.88378%0.781SS**  trans-32.4134.5167.3-53.9163.9171.8165.1-6113.2
301Q28.8Very low32Very low180 Ų180150.7 Ų150.784%0.84178%0.776SS**  172.6160.5103-94.1-176.611.300115.4
302N27.6Very low32.2Very low160 Ų160155.6 Ų155.686%0.85679%0.787SS**  trans85.4152.7150.4-127.6-16.5000120.7
303A28.2Very low32.2Very low95 Ų95159.1 Ų159.179%0.78579%0.794SS**  trans-109152.4-168.300000112.5
304G29.6Very low32.6Very low63 Ų63161.6 Ų161.665%0.64980%0.803SS**  trans-176.195178.200000116.4
305L29.1Very low33.2Very low163 Ų163162.7 Ų162.785%0.85380%0.802SS**  trans60.7135.2153.5-68.578.9000121.8
306Y31.4Very low33.4Very low208 Ų208164.3 Ų164.382%0.81681%0.81SS**  trans65.697.5144.9101.1-77.5000123
307N31.7Very low34.3Very low133 Ų133165.1 Ų165.171%0.71181%0.813SS**  54.3102.2119.3-172.527.4000120.4
308S35.4Very low34.8Very low126 Ų126164.9 Ų164.988%0.88182%0.817SS**  trans-147.6139.5144.8-1690000111.3
309Q40.1Very low35.6Very low169 Ų169160.4 Ų160.479%0.7981%0.814SS**  trans-100154.7-171-69.2-178.4-14.300114.2
310S35.7Very low36.6Very low102 Ų102159.6 Ų159.671%0.71381%0.805SS**  trans-29.1128.7176.8-176.30000116.9Y312S310-Y312 PolarHBondContact O-N 2.99Å
311P38.8Very low37.7Very low121 Ų121161.1 Ų161.179%0.78681%0.81SS**SBendtrans-86.450.8-166.736.8-39.4000115.3
312Y36Very low39.1Very low214 Ų214157 Ų15784%0.83980%0.802SS**  trans-123.135.9-179.2-94.5-73.7000116.5S310S310-Y312 PolarHBondContact O-N 2.99Å
313Q41.3Very low40.2Very low187 Ų187152.6 Ų152.687%0.87479%0.793SS**  trans-146.460.1177.2-122.91773500117.8
314R37.5Very low41.2Very low245 Ų245158.2 Ų158.293%0.92579%0.794SS**  trans-123.169.2170-152.9175.2-68.8-152.63.9115.8
315R42.1Very low42.2Very low218 Ų218164.5 Ų164.582%0.82380%0.804SS**  trans24.8110.7145.1-53.8179.2-170.3-163.91.8118.3Q317R315-Q317 PolarHBondContact O-N 3.32Å
316F36.8Very low43.4Very low213 Ų213164.4 Ų164.493%0.93480%0.802SS**  trans-57.3132152.8-72.4-84.7000110.6
317Q44.8Very low44.4Very low170 Ų170164.1 Ų164.179%0.79481%0.805SS**  trans-96.7120.5172-63.6-171.619.600109.9R315 T319R315-Q317 PolarHBondContact O-N 3.32Å; Q317-T319 PolarHBondContact O-N 2.71Å
318V46.8Very low45.3Very low139 Ų139161.6 Ų161.684%0.84281%0.811SS**  trans-83.4109.3175179.10000109.2
319T46.5Very low46.1Very low124 Ų124167 Ų16776%0.76181%0.812SS**  trans-88.4128.1169.543.80000110.4Q317Q317-T319 PolarHBondContact O-N 2.71Å
320T49.7Very low47.1Very low88 Ų88161.8 Ų161.854%0.5480%0.803SS.*  trans-86152.116949.40000110.2S322 G323T320-S322 PolarHBondContact O-N 3.46Å; T320-G323 PolarHBondContact O-N 3.14Å
321R54.1Low47.6Very low266 Ų266162.5 Ų162.5100%1.00481%0.806SS**THydrogen-bonded Turntrans-7330.1-171.8-147.2166.376-175.96.5114.8
322S58.3Low48.2Very low94 Ų94165.9 Ų165.966%0.65780%0.803SS**THydrogen-bonded Turntrans-14112.5177.561.20000113.8T320 R324T320-S322 PolarHBondContact O-N 3.46Å; S322-R324 PolarHBondContact O-N 2.83Å
323G51Low48.8Very low66 Ų66167 Ų16768%0.6881%0.805SS**  trans72.8-16.7162.400000118.3T320 K325T320-G323 PolarHBondContact O-N 3.14Å; G323-K325 PolarHBondContact O-N 2.92Å
324R49.3Very low49.2Very low214 Ų214166.8 Ų166.881%0.80880%0.798SS**  trans-73.8108.9-178.9-75.1-172174.4-178.2-1.4112.5S322 I326S322-R324 PolarHBondContact O-N 2.83Å; R324-I326 PolarHBondContact O-N 3.32Å; R324-I326 VanDerWaalsContact O-N 3.15Å
325K50.7Low49.8Very low195 Ų195166.5 Ų166.585%0.84880%0.797SS**  trans-69.899.5173.2-65.3178.3-179.1175.70111.2G323 K327G323-K325 PolarHBondContact O-N 2.92Å; K325-K327 PolarHBondContact O-N 2.93Å
326I53.5Low50Low160 Ų160162 Ų16282%0.82179%0.794SS**  trans-7998.8170.8-57.4177.1000108.9R324R324-I326 PolarHBondContact O-N 3.32Å; R324-I326 VanDerWaalsContact O-N 3.15Å
327K51.9Low50.4Low202 Ų202157.8 Ų157.888%0.87879%0.788SS**  trans-68.4154.7164.6-85.2-174.4173.8-178.60110.2K325K325-K327 PolarHBondContact O-N 2.93Å
328G50.6Low50.1Low80 Ų80154.7 Ų154.783%0.82579%0.785SS**SBendtrans109.1-4.4154.200000118.7
329R52.1Low50Low240 Ų240157.4 Ų157.491%0.90678%0.78SS**  trans-135.8134.6168.7-63.6-170.2-175.3-143.8-2.1111.1
330G62Low49.6Very low59 Ų59156.4 Ų156.461%0.60878%0.778SS**  trans-67.2170.6-177.400000113.9R332G330-R332 PolarHBondContact O-N 3.19Å
331P46.8Very low49.5Very low118 Ų118164.8 Ų164.877%0.76680%0.8SS**  trans-60.9113.3-176.624.8-33.9000111.4R333P331-R333 PolarHBondContact O-N 2.83Å
332R51.1Low48.9Very low191 Ų191156.7 Ų156.772%0.72178%0.784SS**  trans-66.390.6174.9-69.5179.373.7-123.64.4109.9G330 Y334G330-R332 PolarHBondContact O-N 3.19Å; R332-Y334 PolarHBondContact NH1-OH 3.41Å; R332-Y334 PolarHBondContact O-N 2.98Å; R332-Y334 VanDerWaalsContact O-N 3.13Å
333R48.8Very low48.4Very low237 Ų237160.9 Ų160.989%0.89479%0.786SS**  trans-64.4108.9166.3-68.4-175.3-178.1-119.46.7108.5P331 R335P331-R333 PolarHBondContact O-N 2.83Å; R333-R335 PolarHBondContact O-N 2.77Å; R333-R335 VanDerWaalsContact O-N 3.15Å
334Y48Very low48.3Very low184 Ų184162.5 Ų162.572%0.72279%0.786SS**  trans-68.2107.6163.4-82.2-95.3000108R332 T336R332-Y334 PolarHBondContact NH1-OH 3.41Å; R332-Y334 PolarHBondContact O-N 2.98Å; R332-Y334 VanDerWaalsContact O-N 3.13Å; Y334-T336 PolarHBondContact O-N 3.13Å
335R50Low47.9Very low239 Ų239163.1 Ų163.190%0.90279%0.789SS**PPolyproline II helixtrans-65.7120.4155.8-81.8-173.2172-177.7-2.3106.5R333R333-R335 PolarHBondContact O-N 2.77Å; R333-R335 VanDerWaalsContact O-N 3.15Å
336T47Very low47.6Very low124 Ų124160.4 Ų160.476%0.76178%0.783SS**PPolyproline II helixtrans-57.5139.8156.238.50000107.9Y334 S338Y334-T336 PolarHBondContact O-N 3.13Å; T336-S338 PolarHBondContact O-N 2.81Å
337P45.7Very low47Very low124 Ų124162.7 Ų162.781%0.80578%0.782SS**PPolyproline II helixtrans-53.2132.9170.7-2635.2000109.4R339P337-R339 PolarHBondContact O-N 3.27Å
338S39.2Very low46.3Very low105 Ų105163.1 Ų163.173%0.73478%0.779SS**PPolyproline II helixtrans-54.7140.2176.5-172.40000109T336 S340T336-S338 PolarHBondContact O-N 2.81Å; S338-S340 PolarHBondContact O-N 3.38Å; S338-S340 PolarHBondContact O-OG 3.44Å
339R43.6Very low46Very low195 Ų195169.6 Ų169.674%0.73678%0.779SS**  trans-75.377.7-176.4-169180-171.292.3-21.7108.7P337P337-R339 PolarHBondContact O-N 3.27Å
340S39Very low45.8Very low104 Ų104170.1 Ų170.173%0.72778%0.781SS**  trans-48.1140.1-171.1-65.90000112.3S338 S342S338-S340 PolarHBondContact O-N 3.38Å; S338-S340 PolarHBondContact O-OG 3.44Å; S340-S342 PolarHBondContact O-N 3.14Å
341R47.1Very low45Very low263 Ų263171.8 Ų171.899%0.99278%0.783SS**SBendtrans-78.142.7-157-157.4171.1-178.7142.7-4.7113.9
342S40.6Very low45.6Very low96 Ų96175.8 Ų175.867%0.67179%0.791SS**  trans-115.985.7176-170.80000110.6S340S340-S342 PolarHBondContact O-N 3.14Å
343R47.4Very low46.4Very low183 Ų183170.5 Ų170.569%0.69178%0.78SS**  trans-13436.9166.2-85.1-162.6172.3-166.4-2.7112.5
344S49.5Very low47.3Very low100 Ų100162 Ų16270%0.69976%0.756SS**  trans-133.9139.4154.142.70000105
345R42.2Very low47.8Very low227 Ų227158.2 Ų158.286%0.85775%0.754SS**SBendcis-132.9-0.531.2-155154.266.5165.31.9115.5
346D43.5Very low48.7Very low137 Ų137152.3 Ų152.373%0.73374%0.736SS**SBendtrans-114.673.4-168.2-70.2-77.6000115
347R39.9Very low49.4Very low209 Ų209153.4 Ų153.479%0.78973%0.727SS**SBendtrans-132.611.9162.4-165.3172-77.8-139.4-10.3113.2
348Y38Very low50.4Low210 Ų210154.7 Ų154.782%0.82472%0.715SS**SBendtrans-127.715.2-174.7-131.6-85.4000114.2
349R45.3Very low51.8Low217 Ų217156.2 Ų156.282%0.81971%0.711SS**SBendtrans-125.210.3-176-146.9-163.2-82.1-107.64.9115.6
350R47.3Very low52.8Low251 Ų251150 Ų15095%0.94769%0.69SS**  trans-144.885.8169.6-81.8-167.6176.7-104.90.5111.8
351S45.1Very low54.4Low94 Ų94150.3 Ų150.366%0.65768%0.682SS**  trans-154.6120.1159.149.40000108.6T353S351-T353 PolarHBondContact O-N 2.78Å
352E59.2Low55.3Low201 Ų201144.6 Ų144.694%0.93967%0.666SS**  trans-79.584.1-171.5-69.6142.4135.300111.5
353T67.6Low56.7Low80 Ų80146.7 Ų146.749%0.49166%0.659SS.*  trans-115.7111.216723.90000109.8S351S351-T353 PolarHBondContact O-N 2.78Å
354P67.4Low57.4Low58 Ų58142.8 Ų142.838%0.37765%0.649SS.*  trans-55.6149.2177.4-28.536.5000112.7H356 W357 R358P354-H356 VanDerWaalsContact C-N 3.28Å; P354-H356 PolarHBondContact O-N 2.61Å; P354-H356 VanDerWaalsContact O-N 3.16Å; P354-W357 WeakPolarHBondContact O-CB 3.41Å; P354-W357 PolarHBondContact O-N 3.32Å; P354-R358 PolarHBondContact O-N 2.63Å
355P59.6Low58.2Low106 Ų106147.4 Ų147.469%0.68865%0.651SS**Hα-helixtrans-54.7-38.3-174.6-2935.9000114.7W357 R358 Q359P355-W357 VanDerWaalsContact C-N 3.3Å; P355-W357 PolarHBondContact O-N 2.61Å; P355-R358 PolarHBondContact O-N 3.08Å; P355-Q359 PolarHBondContact O-N 3.23Å
356H68.9Low58.3Low114 Ų114142.3 Ų142.353%0.52864%0.638SS.*Hα-helixtrans-63-34.2178.167.8-104.6000112.7P354 R358 Q359 E360P354-H356 VanDerWaalsContact C-N 3.28Å; P354-H356 PolarHBondContact O-N 2.61Å; P354-H356 VanDerWaalsContact O-N 3.16Å; H356-R358 VanDerWaalsContact C-N 3.33Å; H356-R358 PolarHBondContact O-N 3.21Å; H356-Q359 WeakPolarHBondContact O-CB 3.35Å; H356-Q359 PolarHBondContact O-N 3.48Å; H356-E360 PolarHBondContact O-N 3.14Å
357W61.8Low58.9Low148 Ų148142.2 Ų142.256%0.56163%0.628SS**Hα-helixtrans-72.3-30-178.4-134.8-57.9000111.8P354 P355 M361P354-W357 WeakPolarHBondContact O-CB 3.41Å; P354-W357 PolarHBondContact O-N 3.32Å; P355-W357 VanDerWaalsContact C-N 3.3Å; P355-W357 PolarHBondContact O-N 2.61Å; W357-M361 WeakPolarHBondContact O-CB 3.33Å; W357-M361 VanDerWaalsContact O-CG 3.31Å; W357-M361 WeakPolarHBondContact O-CG 3.43Å; W357-M361 PolarHBondContact O-N 3.43Å
358R66.9Low59.5Low150 Ų150135.7 Ų135.757%0.56662%0.619SS**Hα-helixtrans-69.2-38.2171.9-65.4177.564.2177.6-1.7111.3P354 P355 H356 Q362P354-R358 PolarHBondContact O-N 2.63Å; P355-R358 PolarHBondContact O-N 3.08Å; H356-R358 VanDerWaalsContact C-N 3.33Å; H356-R358 PolarHBondContact O-N 3.21Å; R358-Q362 PolarHBondContact O-N 3.23Å; R358-Q362 VanDerWaalsContact O-N 3.1Å
359Q69.1Low60Low138 Ų138131.3 Ų131.365%0.64561%0.614SS**Hα-helixtrans-65.1-43.7174.1-70.4179.6-17.400112P355 H356 Q362 R363P355-Q359 PolarHBondContact O-N 3.23Å; H356-Q359 WeakPolarHBondContact O-CB 3.35Å; H356-Q359 PolarHBondContact O-N 3.48Å; Q359-Q362 PolarHBondContact O-N 2.82Å; Q359-R363 PolarHBondContact O-N 3.25Å
360E64.4Low60.3Low64 Ų64125.9 Ų125.930%0.29961%0.605SS.*Hα-helixtrans-71.3-35.3179-167.354.8-149.500112.6H356 Q362 R363 Q364 R367H356-E360 PolarHBondContact O-N 3.14Å; E360-Q362 VanDerWaalsContact C-N 3.27Å; E360-Q362 PolarHBondContact O-N 2.98Å; E360-R363 PolarHBondContact O-N 2.79Å; E360-R363 WeakPolarHBondContact OE2-CD 3.44Å; E360-R363 IonicContact OE2-NE 2.96Å; E360-R363 PolarHBondContact OE2-NE 3.07Å; E360-Q364 WeakPolarHBondContact O-CB 3.32Å; E360-Q364 WeakPolarHBondContact O-CG 3.1Å; E360-Q364 PolarHBondContact O-N 3.37Å; E360-R367 IonicContact OE1-NH1 2.66Å; E360-R367 PolarHBondContact OE1-NH1 3.47Å
361M71Confident59.8Low111 Ų111123.1 Ų123.155%0.54759%0.594SS.*Hα-helixtrans-58.8-38.7169.6-78.7-75.4148.200112.2W357 R365W357-M361 WeakPolarHBondContact O-CB 3.33Å; W357-M361 VanDerWaalsContact O-CG 3.31Å; W357-M361 WeakPolarHBondContact O-CG 3.43Å; W357-M361 PolarHBondContact O-N 3.43Å; M361-R365 WeakPolarHBondContact O-CB 3.33Å; M361-R365 PolarHBondContact O-N 3.32Å
362Q67.7Low59.8Low142 Ų142127.7 Ų127.766%0.66461%0.605SS**Hα-helixtrans-72.8-36.7175.6-165.7157.5-19.300112R358 Q359 E360 R365 M366R358-Q362 PolarHBondContact O-N 3.23Å; R358-Q362 VanDerWaalsContact O-N 3.1Å; Q359-Q362 PolarHBondContact O-N 2.82Å; E360-Q362 VanDerWaalsContact C-N 3.27Å; E360-Q362 PolarHBondContact O-N 2.98Å; Q362-R365 PolarHBondContact O-N 2.88Å; Q362-M366 WeakPolarHBondContact O-CG 3.45Å; Q362-M366 PolarHBondContact O-N 2.88Å
363R68.9Low59Low140 Ų140128.5 Ų128.553%0.52860%0.6SS.*Hα-helixtrans-63.8-41172.6-163.9-169.5-61.2-931.4112Q359 E360 M366 R367Q359-R363 PolarHBondContact O-N 3.25Å; E360-R363 PolarHBondContact O-N 2.79Å; E360-R363 WeakPolarHBondContact OE2-CD 3.44Å; E360-R363 IonicContact OE2-NE 2.96Å; E360-R363 PolarHBondContact OE2-NE 3.07Å; R363-M366 PolarHBondContact O-N 2.88Å; R363-R367 WeakPolarHBondContact O-CB 3.46Å; R363-R367 WeakPolarHBondContact O-CG 3.48Å; R363-R367 PolarHBondContact O-N 2.86Å
364Q62.7Low57.3Low102 Ų102136 Ų13648%0.47762%0.619SS.*Hα-helixtrans-66-39.7173.3-74.3-172-3.500111.8E360 M366 R367 A368E360-Q364 WeakPolarHBondContact O-CB 3.32Å; E360-Q364 WeakPolarHBondContact O-CG 3.1Å; E360-Q364 PolarHBondContact O-N 3.37Å; Q364-M366 PolarHBondContact O-N 2.72Å; Q364-R367 CarbonylContact O-C 3.58Å; Q364-R367 PolarHBondContact O-N 2.93Å; Q364-A368 PolarHBondContact O-N 2.97Å
365R65.6Low56Low196 Ų196141.1 Ų141.174%0.7464%0.642SS**Hα-helixtrans-63.1-40.2175.6-163.7175.6-174.2-161.4-0.8112.3M361 Q362 A368 V369M361-R365 WeakPolarHBondContact O-CB 3.33Å; M361-R365 PolarHBondContact O-N 3.32Å; Q362-R365 PolarHBondContact O-N 2.88Å; R365-A368 PolarHBondContact O-N 2.84Å; R365-V369 WeakPolarHBondContact O-CG2 3.16Å; R365-V369 PolarHBondContact O-N 2.69Å
366M45.7Very low54.7Low120 Ų120145.8 Ų145.859%0.59165%0.651SS**Hα-helixtrans-64.7-44171.4-64.7-57.9-68.600111.6Q362 R363 Q364 A368 V369 T370Q362-M366 WeakPolarHBondContact O-CG 3.45Å; Q362-M366 PolarHBondContact O-N 2.88Å; R363-M366 PolarHBondContact O-N 2.88Å; Q364-M366 PolarHBondContact O-N 2.72Å; M366-A368 PolarHBondContact O-N 3.15Å; M366-V369 PolarHBondContact O-N 3.39Å; M366-T370 PolarHBondContact O-N 2.83Å; M366-T370 VanDerWaalsContact O-N 3.17Å; M366-T370 PolarHBondContact O-OG1 3.22Å
367R55.1Low52.9Low135 Ų135144.1 Ų144.151%0.50966%0.664SS.*Hα-helixtrans-61.9-23.1174.8-77.2169.8164154.1-8.5114.3E360 R363 Q364 R371E360-R367 IonicContact OE1-NH1 2.66Å; E360-R367 PolarHBondContact OE1-NH1 3.47Å; R363-R367 WeakPolarHBondContact O-CB 3.46Å; R363-R367 WeakPolarHBondContact O-CG 3.48Å; R363-R367 PolarHBondContact O-N 2.86Å; Q364-R367 CarbonylContact O-C 3.58Å; Q364-R367 PolarHBondContact O-N 2.93Å; R367-R371 WeakPolarHBondContact O-CG 3.37Å
368A52Low51.3Low73 Ų73144.5 Ų144.560%0.60368%0.677SS**Hα-helixtrans-79.1-32.5173.400000112.1Q364 R365 M366 T370Q364-A368 PolarHBondContact O-N 2.97Å; R365-A368 PolarHBondContact O-N 2.84Å; M366-A368 PolarHBondContact O-N 3.15Å; A368-T370 VanDerWaalsContact C-N 3.32Å
369V49.8Very low49.8Very low118 Ų118146.9 Ų146.972%0.71569%0.692SS**Hα-helixtrans-74.6-21.6175.9173.10000112.2R365 M366R365-V369 WeakPolarHBondContact O-CG2 3.16Å; R365-V369 PolarHBondContact O-N 2.69Å; M366-V369 PolarHBondContact O-N 3.39Å
370T50.5Low48Very low102 Ų102145.4 Ų145.463%0.62670%0.697SS**THydrogen-bonded Turntrans-104.726.3-177.464.60000114.6M366 A368M366-T370 PolarHBondContact O-N 2.83Å; M366-T370 VanDerWaalsContact O-N 3.17Å; M366-T370 PolarHBondContact O-OG1 3.22Å; A368-T370 VanDerWaalsContact C-N 3.32Å
371R37.6Very low46.6Very low193 Ų193149.6 Ų149.673%0.72872%0.721SS**  trans-102.858.3-177.6-91.8-178.6-176.1-835.2114R367R367-R371 WeakPolarHBondContact O-CG 3.37Å
372E43.6Very low44.6Very low191 Ų191153.9 Ų153.989%0.89374%0.737SS**SBendtrans-117.955.7163.9-72.1-160.4145.900112.4
373R43.7Very low42.8Very low217 Ų217154.3 Ų154.382%0.81974%0.742SS**  trans-162.1-179.2158.6-137.476.2177.8-156.6-0.5108.1
374W31.2Very low41.1Very low238 Ų238154.8 Ų154.890%0.90276%0.755SS**  trans73.958.3-179.6-53.281.6000114.9
375I41Very low39.9Very low166 Ų166154.9 Ų154.985%0.85177%0.774SS**  trans-102.7151.8147-69.2175.5000107.3
376K31.4Very low38.2Very low204 Ų204154.2 Ų154.289%0.88778%0.776SS**  trans62.6123.1-167.3-77.9-175.9173.1-178.60113.5
377G32.3Very low37.6Very low78 Ų78155 Ų15580%0.80478%0.783SS**  trans-114-170160.700000109.2
378D28Very low36.2Very low156 Ų156157.7 Ų157.783%0.83480%0.801SS**  trans-139.8164.2162.7-144-34.4000109.8
379K34.6Very low35.1Very low201 Ų201161.8 Ų161.887%0.87481%0.808SS**  trans-152.282.9-166.3-166.6-174.5-177.5-173.60112.2
380S32.1Very low34.1Very low106 Ų106160.7 Ų160.774%0.74181%0.812SS**  trans-147.993.2179.439.60000112.3
381D34.5Very low33Very low153 Ų153165.8 Ų165.882%0.81883%0.825SS**  trans-86.8149.4152.6-74.1-59.7000108.9
382F28.6Very low32.6Very low201 Ų201160 Ų16088%0.88282%0.819SS**  trans66110.4179-67.9-91.7000117.7
383I30.6Very low32.9Very low150 Ų150156.8 Ų156.877%0.76981%0.814SS**  -160.2154.2102.8-99.7161.6000110.3
384D32.3Very low32.2Very low150 Ų150156.4 Ų156.480%0.80282%0.818SS**  trans56.9119.9171.8-66.7-23.1000121
385A38.3Very low32Very low105 Ų105157 Ų15787%0.86882%0.82SS**  trans-9399.3165.800000110
386K30.4Very low31.3Very low181 Ų181156.8 Ų156.879%0.78782%0.816SS**  trans-158.1139.9165.4-92.6-164.5169.5-161.60107.9
387D31.1Very low31.1Very low138 Ų138157.6 Ų157.674%0.73881%0.813SS**  cis-128139.12.2-68.9-66.7000110.7
388E26.7Very low31Very low190 Ų190164.4 Ų164.489%0.88882%0.815SS**  trans-116.973.7173.4-106.9-79.7-153.400108.9
389E28.8Very low31Very low160 Ų160164 Ų16475%0.74881%0.81SS**  trans-159.3111.9157.5-132.7-174.1156.200113.2
390A29.6Very low30.7Very low95 Ų95158.8 Ų158.879%0.78580%0.798SS**SBendtrans-147.329.9171.300000115
391K27.3Very low30.5Very low209 Ų209160.8 Ų160.891%0.90980%0.801SS**  trans163.894.6143.2-90.3157.2-175.9175.90113
392A28.9Very low30.3Very low72 Ų72159.5 Ų159.560%0.59580%0.799SS**  trans-85.9157.8157.800000111.1
393P49.1Very low30.5Very low122 Ų122157.9 Ų157.979%0.79279%0.791SS**  trans-102.2162.8-164.838.7-36.4000115.2
394K28.6Very low30.5Very low210 Ų210156.4 Ų156.491%0.91379%0.785SS**  trans-169.4130.1154.9-110157-173.5171.50112.8
395R27.2Very low30.3Very low250 Ų250156.1 Ų156.194%0.94378%0.779SS**  160151.4114.4-168.7161.2179.6162.6-2.2111.7
396E26.8Very low29.8Very low161 Ų161158.4 Ų158.475%0.75277%0.771SS**  trans-106-179.2-174.8-51.2171.198.200114
397R28.4Very low29.9Very low221 Ų221154.7 Ų154.783%0.83476%0.764SS**  trans93.1123.3166.3-61.1169.2121.7110.9-7.7114.2
398R28.8Very low30Very low222 Ų222152.6 Ų152.684%0.83877%0.765SS**  75.9132.457-82.3-164.3-177.7-149.36.3111.8
399M27.5Very low30Very low148 Ų148151.4 Ų151.473%0.72976%0.76SS**  cis-129.3-143.8-3-59.1-17346.900109.5
400S30.1Very low30Very low90 Ų90147.1 Ų147.163%0.62976%0.758SS**  cis-170.5143-1.420.80000112.3
401N27.9Very low30Very low149 Ų149150.6 Ų150.680%0.79776%0.756SS**  trans67.2154152.6-53.3-3.8000118.2
402T29.1Very low29.9Very low126 Ų126150.4 Ų150.477%0.77376%0.755SS**  cis-136.7154.117.146.90000115.1
403K32.5Very low30.2Very low166 Ų166153.4 Ų153.472%0.72276%0.757SS**  trans14.9142.2136.6-64.9-170.2134.1-68.30120
404D30.2Very low29.4Very low120 Ų120157.6 Ų157.664%0.64276%0.763SS**  cis-162.2163.7-0.2-83-32.9000107.5
405E29Very low29.5Very low144 Ų144154 Ų15467%0.67375%0.747SS**  cis-135.3-71.6-22.1176.4-85.4115.500111.2T407E405-T407 PolarHBondContact OE2-N 3.17Å
406H28.6Very low29.6Very low153 Ų153147.6 Ų147.671%0.70874%0.736SS**  cis-146.9137.6-8.4-153.7-41.3000111.9
407T30.9Very low29.8Very low103 Ų103150.6 Ų150.663%0.63274%0.74SS**  trans-40.1140176.756.10000117.8E405E405-T407 PolarHBondContact OE2-N 3.17Å
408A33.4Very low30Very low93 Ų93144 Ų14477%0.76973%0.728SS**  cis-158.7172.6-2.900000113.6
409E28.3Very low30.1Very low165 Ų165141.9 Ų141.977%0.77173%0.727SS**  trans-22.2151.5-178.6-51.9-153.7170.400121.8K411E409-K411 IonicContact OE2-NZ 3.94Å; E409-K411 PolarHBondContact OE2-NZ 2.79Å
410G28Very low30Very low70 Ų70146 Ų14672%0.72274%0.735SS**  cis164.4-179.6-6.500000117
411K28.7Very low30.2Very low168 Ų168147 Ų14773%0.7374%0.742SS**  trans71.474.1163.6-67.2159.2-175132.70119.5E409E409-K411 IonicContact OE2-NZ 3.94Å; E409-K411 PolarHBondContact OE2-NZ 2.79Å
412K26.2Very low30.3Very low205 Ų205149.5 Ų149.589%0.89175%0.745SS**  trans68.486.5130.1-63.8176.7179.4178.50119.9
413E35.2Very low30.3Very low136 Ų136149.3 Ų149.364%0.63675%0.749SS**  trans-127142.5143.9-85.3-167.7114.800111.2K415E413-K415 HydrophobicContact CB-CD 4.37Å; E413-K415 VanDerWaalsContact CD-CE 3.5Å; E413-K415 WeakPolarHBondContact OE1-CD 3.45Å; E413-K415 WeakPolarHBondContact OE1-CE 3.46Å; E413-K415 IonicContact OE1-NZ 3.04Å; E413-K415 PolarHBondContact OE1-NZ 3.17Å; E413-K415 WeakPolarHBondContact OE2-CD 3.28Å; E413-K415 WeakPolarHBondContact OE2-CE 3.31Å; E413-K415 IonicContact OE2-NZ 3.5Å; E413-K415 PolarHBondContact OE2-NZ 2.74Å
414K32.8Very low30.3Very low209 Ų209148.9 Ų148.991%0.90975%0.747SS**  trans-149.6112.9149-75.4-156.6177.3-178.50106.4
415K30.2Very low30.1Very low136 Ų136151 Ų15159%0.59175%0.753SS**  cis56.913425.2-76.5-172.9171.6158.10112.5E413E413-K415 HydrophobicContact CB-CD 4.37Å; E413-K415 VanDerWaalsContact CD-CE 3.5Å; E413-K415 WeakPolarHBondContact OE1-CD 3.45Å; E413-K415 WeakPolarHBondContact OE1-CE 3.46Å; E413-K415 IonicContact OE1-NZ 3.04Å; E413-K415 PolarHBondContact OE1-NZ 3.17Å; E413-K415 WeakPolarHBondContact OE2-CD 3.28Å; E413-K415 WeakPolarHBondContact OE2-CE 3.31Å; E413-K415 IonicContact OE2-NZ 3.5Å; E413-K415 PolarHBondContact OE2-NZ 2.74Å
416T29.1Very low30.1Very low114 Ų114147.8 Ų147.870%0.69976%0.759SS**  cis-153.8173.10.223.70000107.6
417R30Very low29.9Very low225 Ų225145.9 Ų145.985%0.84976%0.763SS**  46.5149.962.2-93.7-176.8170.2161.4-4.3113.1
418S33.6Very low29.8Very low83 Ų83146.9 Ų146.958%0.5877%0.769SS**  cis174.5133.2-27.647.30000109.1
419H30.2Very low29.8Very low176 Ų176147.1 Ų147.182%0.81577%0.771SS**  trans-139133.2170-47.5-84.9000107
420R26.4Very low30Very low235 Ų235146 Ų14689%0.88777%0.765SS**  cis68.8107.444.6-159.1-178.2175.3171.8-1.1109.6
421S34.1Very low30.2Very low111 Ų111149.9 Ų149.978%0.77676%0.762SS**  -161.6-15366.4-61.80000112.8
422K29.4Very low30.5Very low201 Ų201149 Ų14987%0.87477%0.766SS**  -168.8107-95.7179.1-156.1174.9-169.90112.8
423S29.5Very low30.8Very low122 Ų122146.8 Ų146.885%0.85376%0.759SS**  trans-175.4173.9165.647.90000112.6
424K31.6Very low30.9Very low157 Ų157147.4 Ų147.468%0.68376%0.761SS**  -171120.3-56.1-174.2177.6-167.7-71.40110.1
425E27.9Very low30.8Very low165 Ų165143.2 Ų143.277%0.77175%0.745SS**  trans56.3162.2169.1-71.3130.4-129.100118.7
426G27.3Very low30.9Very low77 Ų77142.2 Ų142.279%0.79476%0.755SS**  cis-152.6-163.44.100000114.7
427S25.9Very low31.1Very low112 Ų112144.6 Ų144.678%0.78376%0.755SS**  trans-90.2169.5-169.8460000114.6
428T27.9Very low31.5Very low125 Ų125142.4 Ų142.477%0.76775%0.754SS**  -171.615258.647.20000116.2
429A32.7Very low31.4Very low97 Ų97148 Ų14880%0.80277%0.768SS**  trans61.5161148.100000120.4
430E33.3Very low31.6Very low142 Ų142144.1 Ų144.166%0.66477%0.767SS**  cis-144.8163.65.8-103.9-149123.900112.1
431K32.5Very low32.1Very low151 Ų151143 Ų14366%0.65777%0.768SS**  trans54.9125.8154.9-72.2157.4-179144.30119.2
432D33.9Very low32Very low149 Ų149147.3 Ų147.380%0.79777%0.773SS**  cis120.4136.830.6-88.1-41.1000108.1
433E33.4Very low32.1Very low160 Ų160146.1 Ų146.175%0.74877%0.768SS**  cis-127.4-64.38.6-68.817766.300115.4
434H36.3Very low32.2Very low148 Ų148146 Ų14669%0.68575%0.754SS**  trans-152.5167.7-132.3-104.5147.5000115.5
435H31.9Very low32.2Very low122 Ų122145.9 Ų145.957%0.56575%0.753SS**  cis-153.5148.9-8.4-175.393.5000109K437H435-K437 WeakPolarHBondContact NE2-CE 3.36Å; H435-K437 WeakPolarHBondContact NE2-CG 3.32Å
436S31.7Very low32.6Very low114 Ų114142.4 Ų142.480%0.79775%0.747SS**  trans-156.5155.1161.466.60000112.7
437K34.7Very low32.8Very low164 Ų164149.7 Ų149.771%0.71375%0.751SS**  trans-117.4160.3-177.7-64.9-170.2175.7-178.20113.2H435H435-K437 WeakPolarHBondContact NE2-CE 3.36Å; H435-K437 WeakPolarHBondContact NE2-CG 3.32Å
438H36.5Very low33.1Very low179 Ų179149.6 Ų149.683%0.82975%0.75SS**  trans76.575.3167.2-62.9-69.5000119.6
439K31.6Very low33.2Very low202 Ų202155 Ų15588%0.87876%0.756SS**  trans-47.7160.8133.2-84.4176-179.5172.60112
440A34.7Very low33.3Very low94 Ų94156.4 Ų156.478%0.77776%0.76SS**  cis-163.9179.1-4.700000111.7
441K37.4Very low33.1Very low211 Ų211152.9 Ų152.992%0.91776%0.762SS**  trans-119143.3167.8-70.6-178.5176.7178.80112.2
442K32.2Very low33Very low202 Ų202151.7 Ų151.788%0.87877%0.772SS**  trans-159133.6152.6-103.6-178.5177.7-177.80106.5
443K31.5Very low32.8Very low176 Ų176154.5 Ų154.577%0.76577%0.772SS**  58.6132.359.7-95.8-159.3173-1490112.3
444E32.5Very low32.6Very low119 Ų119152.6 Ų152.656%0.55676%0.763SS**  cis-161.9-174.48.5-144179.8-111.800107.4
445K31.3Very low32.3Very low154 Ų154153.6 Ų153.667%0.6777%0.765SS**  cis-166.2158.710.9-172-157.9-87.160.80109.4
446S35Very low32.2Very low92 Ų92153.1 Ų153.164%0.64378%0.776SS**  trans67.2155.116229.40000117
447R31.7Very low32.3Very low231 Ų231158.9 Ų158.987%0.87278%0.78SS**  cis-160.4162.66.1-120.4164.7-167.8167.60.8106.3
448S31.7Very low31.9Very low110 Ų110162.3 Ų162.377%0.76979%0.789SS**  cis-140.3-99.819-60.20000117
449R30.8Very low31.8Very low238 Ų238159 Ų15990%0.89879%0.786SS**  trans-170.7163.7-133.8-151171-161.8-174.62.9115.7
450S34.1Very low31.9Very low127 Ų127159.8 Ų159.889%0.88879%0.789SS**  trans72.3145.4-174.477.90000115.7
451G29.5Very low31.8Very low68 Ų68160.5 Ų160.570%0.70179%0.789SS**  cis165.5146.9-12.500000113.7
452S29.8Very low31.6Very low125 Ų125160.7 Ų160.787%0.87478%0.783SS**  trans68.5165.7173.6-153.50000116.7
453R30.6Very low31.6Very low208 Ų208157.6 Ų157.679%0.78577%0.772SS**  -160144.6-55.6-180174.1177.9172-0.1108.5
454E28.7Very low31.5Very low121 Ų121158.6 Ų158.657%0.56578%0.777SS**  trans20.6145.9164.9-67.1-168.487.600125.3
455K30Very low31.5Very low168 Ų168157.1 Ų157.173%0.7378%0.784SS**  trans74.5106.9141.3-78.1162.8177.2143.40121.4
456S31.1Very low31.6Very low113 Ų113156.3 Ų156.379%0.7979%0.788SS**  122.2133.7110.678.60000120.9
457R32.1Very low31.4Very low234 Ų234159.7 Ų159.788%0.88379%0.791SS**  trans38115.2140.9-65.5-179.7175.2177.3-0.9122.2
458R27.6Very low31.2Very low237 Ų237155.4 Ų155.489%0.89478%0.781SS**  78.3157.6123.8-163.8175.8177.9165.40.5118.4
459S34.7Very low31.1Very low109 Ų109159 Ų15976%0.76278%0.782SS**  trans79.4117.8169.5-54.30000116.7
460K33.9Very low31.1Very low218 Ų218152.2 Ų152.295%0.94877%0.771SS**  trans-96136.7158.8-75.8-174.9175.2-177.20108.7
461S32.6Very low31Very low110 Ų110150.7 Ų150.777%0.76976%0.76SS**  trans-153.5178.8164.767.40000109.7
462R32.8Very low31.2Very low214 Ų214154.5 Ų154.581%0.80877%0.765SS**  trans74.7145.8-177.2-53.6-161.490.814910.8115.9
463E31.3Very low31.1Very low137 Ų137160.6 Ų160.664%0.6477%0.768SS**  cis143.6136.9-17.5164.7-173.6-126.800109.5
464K29.8Very low31Very low198 Ų198162.9 Ų162.986%0.86178%0.777SS**  trans-173.9115.3148.1-99.5157.4-177-176.70105.3
465A32.9Very low31Very low87 Ų87160.5 Ų160.572%0.71979%0.785SS**  68.6139.473.400000111.9
466N32.9Very low31Very low138 Ų138164.6 Ų164.674%0.73880%0.796SS**  cis-164.5161.924.9-1590.3000113.1
467K29.8Very low31.2Very low163 Ų163163.4 Ų163.471%0.70979%0.787SS**  trans64.7155.2155.2-84.4172.1165.8-162.10119.2
468Q29.4Very low31.3Very low141 Ų141163.8 Ų163.866%0.65979%0.789SS**  cis-157.3168-8.7-139.4163.5-62.100112.3
469K29.6Very low31.7Very low186 Ų186157.7 Ų157.781%0.80978%0.782SS**  trans-8.7159.1158.4-71.2-174.2178.1-171.40121.1
470S30.5Very low31.7Very low94 Ų94159.9 Ų159.966%0.65778%0.778SS**  cis-177.7158.5-13.153.40000113.4
471S31.3Very low31.5Very low95 Ų95157.1 Ų157.166%0.66477%0.769SS**  trans55.1119.3147.761.50000124.2
472D33.5Very low31.4Very low148 Ų148154.8 Ų154.879%0.79176%0.762SS**  trans32.9126.5138.6-56.1-74.4000124.4
473R28.4Very low31.5Very low253 Ų253153.6 Ų153.696%0.95577%0.765SS**  176179.1106.4-94.4-177.3179.8-166.80.2114.4
474R28.5Very low31.7Very low257 Ų257156.4 Ų156.497%0.9778%0.775SS**  trans-99.6150.9-170-59.9168.9170.5166.8-5.9114.4
475G27.7Very low31.9Very low70 Ų70155.3 Ų155.372%0.72277%0.77SS**  trans161115.8159.900000112.4
476R29.7Very low31.8Very low254 Ų254156.9 Ų156.996%0.95876%0.763SS**  61.3135.586.3-92.5-171.6172.8170.9-1.4114.5
477S36.6Very low31.6Very low88 Ų88158.2 Ų158.262%0.61576%0.762SS**  cis-168.5157.69.155.30000116.2
478R33.1Very low31.5Very low242 Ų242158.1 Ų158.191%0.91376%0.764SS**  trans68.7152.8152.8-75.4167.3174167-4.4117.1
479S35.7Very low32.9Very low109 Ų109156.7 Ų156.776%0.76277%0.767SS**  cis-155.1176.1-4.141.10000108.8
480K35.5Very low32.9Very low156 Ų156157.3 Ų157.368%0.67877%0.773SS**  cis-161.6154.924.4-151.7179.9-171.6-790110.5
481E31Very low32.9Very low159 Ų159157.4 Ų157.474%0.74378%0.779SS**  trans35.3139.8160.3-77.6131.1-141.500123.5
482G30.1Very low32.8Very low61 Ų61159.4 Ų159.463%0.62978%0.783SS**  cis170.3123.5-7.800000117.2
483H35Very low32.7Very low189 Ų189159.9 Ų159.988%0.87578%0.78SS**  trans67.3151.5154.1-63.7-68.7000120.4
484K35.2Very low32.8Very low197 Ų197152.5 Ų152.586%0.85777%0.767SS**  cis-125.2-128.414.1-150.2168.6-174.6176.50114.3
485K33.1Very low33Very low174 Ų174149.3 Ų149.376%0.75776%0.76SS**  trans-168.5160.7-171.8-137.3-167.8168.7-149.90107.6
486E30.6Very low33.1Very low120 Ų120152.2 Ų152.256%0.56176%0.759SS**  cis-123-150.54.1-41.6-153108.400111
487K29.2Very low33.1Very low166 Ų166150.7 Ų150.772%0.72275%0.754SS**  cis-158.41684.5-142.4-165.3176.271.70112.9
488E28Very low32.7Very low162 Ų162151.8 Ų151.876%0.75776%0.762SS**  trans-136.6-160.1159.6-65-170.9159.400108.6
489P59.4Low32.6Very low111 Ų111150.4 Ų150.472%0.72176%0.762SS**  -122.5179.7-84.739.1-24.1000112.7
490E28.2Very low32.2Very low199 Ų199148.8 Ų148.893%0.9376%0.763SS**  -176.2-164.4129.3-106.8-173.9-173.500111.7
491A31.4Very low32.2Very low95 Ų95150.7 Ų150.779%0.78577%0.771SS**  trans-131.1174.8-154.100000116.3
492D29.7Very low32.1Very low138 Ų138151.5 Ų151.574%0.73878%0.775SS**  trans96.3156.4145.9-149.720.9000121.2
493Q30.1Very low32.2Very low158 Ų158153.9 Ų153.974%0.73878%0.781SS**  trans68.394.7161.6-79.5164.869.700123
494S31.2Very low32Very low97 Ų97151.7 Ų151.768%0.67878%0.776SS**  trans1.1146.1136.765.20000124.4
495K32.6Very low31.9Very low190 Ų190147.3 Ų147.383%0.82677%0.766SS**  trans71.6159.8158.5-64.2173.5-175.4173.30115.8
496D29.1Very low31.8Very low132 Ų132146.5 Ų146.571%0.70676%0.763SS**  cis-140.4-158.46.6-146-59.7000112.3
497R30.4Very low31.9Very low221 Ų221147.7 Ų147.783%0.83477%0.768SS**  trans-83.5146.1-176-58.9149.6161.6177.6-5.1113.8
498S28.8Very low32Very low112 Ų112147.4 Ų147.478%0.78377%0.767SS**  153.1144.3102.663.40000118.1
499K30.3Very low32Very low213 Ų213147.4 Ų147.493%0.92677%0.767SS**  trans25.4131150.6-66.1-178.9175.7178.50123.7
500G26.9Very low30.7Very low75 Ų75145.3 Ų145.377%0.77377%0.765SS**  trans144.9154.5139.600000114.8
501K36.1Very low30.7Very low195 Ų195145 Ų14585%0.84876%0.761SS**  cis-166.2-176.2-26.2-143.6-171.3177-168.70109.2
502E29.1Very low30.6Very low177 Ų177146.7 Ų146.783%0.82775%0.753SS**  trans72.5144.3170.5-65.9165.2-160.900116.4
503S31.9Very low30.5Very low110 Ų110148.3 Ų148.377%0.76975%0.753SS**  cis-172.2154.6-12.650.70000109.2
504D31.1Very low30.4Very low144 Ų144147 Ų14777%0.7775%0.751SS**  cis-165.4-56.9-19.6172.7-95.8000111
505T32.2Very low30.2Very low104 Ų104150 Ų15064%0.63875%0.754SS**  trans-85.4151.8-158.457.10000115.5
506K31.3Very low30Very low158 Ų158147 Ų14769%0.68774%0.743SS**  cis-173.4167.7-6.9-100.5169.9-179.4167.70105.7
507H32.1Very low30Very low144 Ų144148.2 Ų148.267%0.66774%0.742SS**  cis-165.1152.7-9.2-113-23.3000107.7
508K33Very low30Very low161 Ų161143.4 Ų143.470%0.774%0.737SS**  trans62.6156.5157-66.2171.5156.7-81.90118.1
509E28Very low30Very low161 Ų161147.3 Ų147.375%0.75274%0.74SS**  cis-160.5153.1-18.5-110.3155.9175.400107
510G30.1Very low29.9Very low67 Ų67140.9 Ų140.969%0.69173%0.727SS**  cis172.4161.2-7.500000111.1
511K28.8Very low30Very low193 Ų193147.5 Ų147.584%0.83974%0.735SS**  trans51.2117.1162.6-73.4179.6178176.20119.2
512E28.8Very low29.8Very low131 Ų131143.7 Ų143.761%0.61273%0.733SS**  96.1130.458.6-89.8-153129.900113.9
513K29.6Very low29.9Very low171 Ų171139.5 Ų139.574%0.74373%0.728SS**  trans65.9165.4152.2-66.6161-176.7149.90117.2
514N26.3Very low29.8Very low131 Ų131139.5 Ų139.570%0.70173%0.728SS**  cis-167.7167.2-40.6-168.110.1000106.7
515Q28.6Very low29.9Very low160 Ų160141.5 Ų141.575%0.74873%0.73SS**  trans64.1169.2167.5-69.8171.22.700115.8
516E27.2Very low29.6Very low127 Ų127145.1 Ų145.159%0.59374%0.74SS**  cis-167.8163.3-42.1-163.2-155.6142.700107.4
517K29.1Very low29.7Very low157 Ų157148.8 Ų148.868%0.68375%0.749SS**  trans66.8161.8172.2-63.8133.5171.3144.90114
518T30.6Very low29.7Very low120 Ų120147.9 Ų147.974%0.73676%0.759SS**  cis-146.7169.59.7-23.70000113.2
519K28.1Very low29.5Very low194 Ų194145.5 Ų145.584%0.84376%0.763SS**  trans-13.6161.7151.8-67.2167.7-177.91720119.2
520A29.7Very low29.6Very low79 Ų79142.5 Ų142.565%0.65376%0.759SS**  cis177.3165.5-19.500000110.8
521K28.9Very low29.6Very low213 Ų213150.8 Ų150.893%0.92677%0.77SS**  trans68.7161.8168.9-61177.8178.91780113.5
522S32Very low29.7Very low116 Ų116148.7 Ų148.781%0.81177%0.768SS**  cis-143.3-174.418.361.90000115.3
523A30Very low29.8Very low88 Ų88152.9 Ų152.973%0.72778%0.778SS**  trans-40.7164.5169.400000117.2
524S29.8Very low30Very low110 Ų110150.4 Ų150.477%0.76977%0.773SS**  cis-168.5-169.9-7.746.70000111.5
525K32.9Very low30.3Very low186 Ų186152.2 Ų152.281%0.80978%0.775SS**  trans-16.2151162.8-51.2176.1178.4174.40116.7
526E26.2Very low30.6Very low181 Ų181151.8 Ų151.885%0.84678%0.777SS**  -153.4-165.760.2-83.1-163.3158.400116.2
527R34Very low30.9Very low234 Ų234154.4 Ų154.488%0.88379%0.787SS**  trans-135.4160.6179.8-94.1-174.3169.7-171.9-2.9110.3
528S31.2Very low31.2Very low125 Ų125153.3 Ų153.387%0.87479%0.789SS**  trans76.6158.2179.389.30000113.9
529S28.4Very low31.4Very low111 Ų111154.8 Ų154.878%0.77679%0.787SS**  cis-143-173.93.169.60000112.7
530S31.3Very low31.7Very low98 Ų98152.7 Ų152.769%0.68578%0.778SS**  trans-77.5162.7-175.150.20000115.6
531R29Very low31.7Very low242 Ų242154.8 Ų154.891%0.91378%0.783SS**  trans-128.9142.5156-79.5-172.8170.8-178.9-3111.7
532N31Very low31.9Very low148 Ų148150.7 Ų150.779%0.79177%0.771SS**  trans-86.6-173.8164.6-52.1-60.2000108.5
533R32.1Very low32Very low220 Ų220153.7 Ų153.783%0.8377%0.77SS**  cis-157-179.623.6-129.4171.5-165.5160.21106.1
534D32.9Very low32.1Very low119 Ų119159 Ų15964%0.63678%0.779SS**  cis-163.8160.834.1-112.2-45.7000112.5
535K32.3Very low32.1Very low169 Ų169165.4 Ų165.474%0.73579%0.787SS**  trans44.5121.8151.3-62.3176-177.1177.90123.9
536D35.5Very low32Very low150 Ų150161.3 Ų161.380%0.80279%0.787SS**  35.4143.4120.9-44.3-29.4000120.8
537K32.8Very low32.2Very low182 Ų182164.4 Ų164.479%0.79179%0.791SS**  cis-165.4145.826.5-146.5178.1178.9-178.70115
538D36.2Very low32Very low135 Ų135163.1 Ų163.172%0.72279%0.792SS**  trans50.7130.2154.2-63.9-31.8000127.5
539E35.7Very low31.9Very low150 Ų150169.1 Ų169.170%0.70180%0.795SS**  trans75.4126.9141.4-75.9-123.7107.200127.8
540K33.5Very low32.2Very low150 Ų150169.2 Ų169.265%0.65280%0.796SS**  trans87.3119.9139.7-84.4-178.8173.971.10125
541T30.4Very low32Very low123 Ų123176.6 Ų176.676%0.75581%0.809SS**  trans72.899.8140.350.20000123.6
542D33.4Very low32.4Very low128 Ų128170.4 Ų170.468%0.68480%0.803SS**  86142.1111.8-154.625.9000122.5
543K33.2Very low32.5Very low179 Ų179171.6 Ų171.678%0.77880%0.801SS**  trans72.7132.4170.3-62.2-175.9179.966.60121.7
544E31.9Very low32.6Very low198 Ų198167.9 Ų167.993%0.92579%0.793SS**  trans-82.7158.1177.9-53.2175.8107.600114.1
545R29.1Very low32.5Very low246 Ų246173.1 Ų173.193%0.92880%0.804SS**  trans-148.9144.7153.6-141.4173.3-173-178.42.8113.9
546A31.7Very low32.6Very low99 Ų99171.1 Ų171.182%0.81880%0.797SS**  trans-62.5162.8-170.300000116.2
547R29.7Very low32.4Very low247 Ų247172.2 Ų172.293%0.93280%0.795SS**  trans-121.1140.6165.9-73.5-177.3171.6176.5-1.9111.8
548K30.9Very low32.5Very low207 Ų207169.1 Ų169.190%0.978%0.783SS**  trans-111.8154.5160.9-72.9-174.5176.2-176.30109
549R28.5Very low32.4Very low251 Ų251173 Ų17395%0.94779%0.788SS**  trans-160.3170.2144.6-112.1167.7-175.3175.51.2110.6
550S34.3Very low32.1Very low113 Ų113177.2 Ų177.279%0.7980%0.797SS**  trans-158.7158-152.851.10000113.1
551R28Very low31.8Very low252 Ų252173.2 Ų173.295%0.95180%0.799SS**  trans-154.3168.2157.2-114.7170.1179.4168.6-0.8111.5
552S36.5Very low31.8Very low113 Ų113174 Ų17479%0.7980%0.803SS**  trans-162.9154-140.751.40000117
553K34.5Very low31.6Very low173 Ų173173.2 Ų173.275%0.75281%0.808SS**  trans-168.2161.9157.9-96-156.4179.5-76.60108.3
554E33.9Very low31.4Very low142 Ų142174.6 Ų174.666%0.66481%0.808SS**  cis-169.4173.4-24.5-161.3149.9-91.400110.4
555R30.1Very low31.3Very low229 Ų229170.8 Ų170.886%0.86479%0.79SS**  trans61.7101.1176-68.5-172.3167.5-170.2-5.2116.6
556E34.8Very low31.4Very low127 Ų127166.6 Ų166.659%0.59378%0.779SS**  71.5132.688.5-93.8-84.693.800113.4Q558E556-Q558 WeakPolarHBondContact OE1-CG 3.44Å; E556-Q558 PolarHBondContact OE1-NE2 2.82Å
557K31.6Very low31.3Very low172 Ų172166.9 Ų166.975%0.74877%0.767SS**  cis-131.715922.8-91.6175.7-179.8174.90112.2
558Q35.3Very low31.2Very low117 Ų117164.6 Ų164.655%0.54776%0.758SS.*  63.9126.164-69.9-168.654.500114.3E556E556-Q558 WeakPolarHBondContact OE1-CG 3.44Å; E556-Q558 PolarHBondContact OE1-NE2 2.82Å
559R33.9Very low31Very low217 Ų217165.8 Ų165.882%0.81976%0.757SS**  cis-154.6174.514.3-92.3149.9-165.5-157.32.8109.2
560R29.7Very low31Very low238 Ų238158.4 Ų158.490%0.89874%0.744SS**  cis-175.6128.2-21.7169.7-170.7-178.8-129.16.4109.8
561G27.4Very low30.6Very low67 Ų67164.5 Ų164.569%0.69175%0.749SS**  trans101160.3158.200000118.6
562T28.9Very low30.9Very low139 Ų139157.9 Ų157.985%0.85374%0.741SS**  cis-168.6145.6-10.822.70000112
563S29.5Very low31.2Very low111 Ų111157.9 Ų157.978%0.77674%0.739SS**  trans58.6151.4153.9-135.30000119.5
564R29.2Very low30.9Very low208 Ų208155.7 Ų155.779%0.78574%0.735SS**  cis65.3137.331.6-76.4-176.4174.6-166.85.9114.2
565E30Very low30.8Very low118 Ų118159.9 Ų159.955%0.55175%0.745SS**  cis-157.3168.18.7-137.9170.8114.900113.8
566K30.8Very low30.8Very low159 Ų159153.3 Ų153.369%0.69174%0.735SS**  trans38.1142.3147.1-86.8172.5-167.8148.20126.6
567D29.6Very low30.7Very low104 Ų104156.1 Ų156.156%0.55675%0.745SS**  trans86.7121.5132.5-82.4-52.5000124.5
568R28.1Very low30.7Very low199 Ų199153.3 Ų153.375%0.75174%0.742SS**  trans64.5123.1135.3-68.4164.3-155.5-145.93.7122.9
569R26.9Very low30.5Very low233 Ų233158.5 Ų158.588%0.87976%0.756SS**  56.3142.2127.9-66.1-178.4176.6-175.1-1.3118.8
570S28.3Very low30.5Very low95 Ų95153.7 Ų153.766%0.66475%0.747SS**  cis-174.2-179.3-4.550.30000110.4
571R25.6Very low30.6Very low242 Ų242153.7 Ų153.791%0.91375%0.747SS**  trans76.2130.3164.4-70.1177.6164.3156.4-6.5119
572S34.8Very low30.7Very low112 Ų112153.9 Ų153.978%0.78375%0.75SS**  trans-77.1170.9156.6-34.30000110.3
573P41.8Very low30.9Very low114 Ų114157.6 Ų157.674%0.7475%0.748SS**  -151.3170.478.140.3-20.8000118.2
574D29.6Very low31.1Very low126 Ų126162.4 Ų162.467%0.67475%0.749SS**  trans49.9131146.6-83.3-71.1000127.2
575R31Very low31.1Very low230 Ų230157 Ų15787%0.86874%0.743SS**  42.5143.5125.4-74.8178.7-168.4-129-1.8120.9
576S31.1Very low31.1Very low92 Ų92162.7 Ų162.764%0.64376%0.759SS**  cis-170-17825.747.10000113.8
577K32.1Very low31.2Very low186 Ų186160.5 Ų160.581%0.80976%0.764SS**  trans78.2146.2162.4-59.8176.7-175.2175.80116.6
578T31.6Very low31.2Very low112 Ų112167.5 Ų167.569%0.68778%0.783SS**  cis-162.5146.4-12.8150000111.6
579R31.3Very low31.3Very low226 Ų226163.7 Ų163.785%0.85379%0.787SS**  trans60.9161.6155.8-69.3179.5-177.6169.3-0.1116.9
580D33.2Very low31.6Very low117 Ų117164 Ų16463%0.62679%0.788SS**  cis-134.9-167.7-2.9-142.5-73000112.4
581R32.4Very low31.6Very low237 Ų237171.3 Ų171.389%0.89480%0.801SS**  trans-72150.8-170.9-60.2147.1177167.4-4113
582G29.5Very low32Very low72 Ų72171.8 Ų171.874%0.74280%0.802SS**  trans-136.3173.7167.800000112.5
583R32.8Very low31.8Very low216 Ų216172.7 Ų172.782%0.81580%0.799SS**  trans-154.6128.6167.1-103-179.6-175.9-1582.2112.2
584R32.7Very low31.3Very low213 Ų213178.1 Ų178.180%0.80480%0.804SS**  trans48.5140.9140.2-63.9178.4179.1-178-1.3119.4
585S30.5Very low31.4Very low93 Ų93177.1 Ų177.165%0.6581%0.807SS**  cis176.2148.2-6.750.20000109.9
586R29.8Very low31.5Very low238 Ų238177.1 Ų177.190%0.89881%0.807SS**  trans176.3158.4133.7-99.8156.1-177.8166.10.5114.8
587S31.8Very low31.5Very low113 Ų113179.1 Ų179.179%0.7981%0.81SS**  trans57.488.7148.6-58.40000122
588R30.6Very low31.4Very low252 Ų252181.2 Ų181.295%0.95181%0.813SS**  trans-16.9129.5148-60.6167.6174.9149.8-2.3116.9
589S30.4Very low31.6Very low119 Ų119181.6 Ų181.683%0.83282%0.821SS**  trans-96.4168.7158.659.50000112.3
590R32.1Very low31.7Very low239 Ų239176.3 Ų176.390%0.90282%0.818SS**  trans-113.5168.8173.5-77.1179.5171.1172.2-3.1110.2
591R30.1Very low31.6Very low249 Ų249180.3 Ų180.394%0.9483%0.833SS**  trans84128.9173.5-54.9-179.5175-178.6-1.4115.2
592R32.1Very low31.5Very low251 Ų251180 Ų18095%0.94783%0.832SS**  trans-132.7131.9155.9-128.1-179.1-171.8174.32.7105
593D32Very low31.6Very low132 Ų132182.6 Ų182.671%0.70683%0.829SS**  trans-97.7-179.7-179.1-140.1-60.1000111.5
594R31.9Very low31.6Very low228 Ų228176.9 Ų176.986%0.8682%0.815SS**  trans-66.8155-166.2-58.1143.5172.6144.1-13114.7
595S31.4Very low31.5Very low105 Ų105176.9 Ų176.973%0.73482%0.815SS**  trans-157.3131.2138.963.60000111.9
596R32Very low31.7Very low230 Ų230177.1 Ų177.187%0.86882%0.816SS**  trans59.8145.8137.8-73.6-171.2170143.50.2120.1
597D31Very low31.7Very low133 Ų133177.8 Ų177.871%0.71182%0.819SS**  cis-168.1-178.8-16.5-143-52.4000109.2
598R31.2Very low31.8Very low231 Ų231179.8 Ų179.887%0.87282%0.82SS**  trans68.1121.4163.6-66.4176.2179-173.9-1.8119.4
599S34.4Very low32Very low120 Ų120172 Ų17284%0.83980%0.804SS**  trans-110.5122.7163.6550000111.3
600S33Very low32.3Very low115 Ų115172.5 Ų172.580%0.80480%0.803SS**  trans-162.7121.216556.60000111
601Q31.2Very low32.1Very low201 Ų201166.8 Ų166.894%0.93979%0.79SS**  trans-134.5133.6171.4-76.4-174.3-69.100111.5
602R31Very low32.2Very low231 Ų231164.4 Ų164.487%0.87278%0.781SS**  trans-159.9144.3168.1-85.8-156169.9-170.3-3.1107.1
603N31.6Very low32.1Very low126 Ų126162.2 Ų162.267%0.67477%0.773SS**  cis-116.6-99.6-25.6-79.5-3.4000106.8
604D33.4Very low32.1Very low96 Ų96166.9 Ų166.951%0.51378%0.781SS.*  cis-160146.8-19.4-139.716.6000111.6
605R31.4Very low32Very low213 Ų213167.2 Ų167.280%0.80478%0.782SS**  trans63.1154.9157-70.3170-138.6-158.62.3120.5
606S34Very low31.9Very low97 Ų97173.7 Ų173.768%0.67879%0.79SS**  cis178.3143.2-31.552.80000109.3
607R29.6Very low31.7Very low253 Ų253167.1 Ų167.196%0.95578%0.779SS**  trans-168134.5135.8-114.2168.5-176.7168.50.9114.5
608D33.4Very low31.6Very low155 Ų155165.1 Ų165.183%0.82978%0.776SS**  trans-151.7155.9165-159.38.9000101.9
609S35.4Very low31.5Very low87 Ų87159.3 Ų159.361%0.60877%0.771SS**  cis-163.1174.318.160.90000110.4
610T36Very low31.3Very low131 Ų131158 Ų15880%0.80476%0.762SS**  trans175.6149.5139.325.50000107.6
611N29.1Very low31.2Very low119 Ų119157.6 Ų157.664%0.63676%0.759SS**  cis-158.7159.136.8-150.7-13.8000113.1
612R31.1Very low31.3Very low198 Ų198152.8 Ų152.875%0.74775%0.747SS**  trans60103.6153.5-78.3153.2-165.5-156.42.1122.9
613R30.7Very low31.5Very low206 Ų206146.9 Ų146.978%0.77774%0.741SS**  79.5133.1109.7-78.5-176.5176.1176.1-2.5123
614R30.5Very low31.6Very low230 Ų230145.5 Ų145.587%0.86874%0.742SS**  trans101.1162.9138.4-83.2176.1175.4177.3-3.3119.2
615R30.5Very low31.7Very low234 Ų234145.9 Ų145.988%0.88375%0.752SS**  trans-116.3173.9-160.9-62172.9169.1169.7-6.6110.3
616R29.8Very low31.8Very low241 Ų241141 Ų14191%0.90975%0.75SS**  trans75.1154.9171-59.2179.6174.3177.5-3.5113.8
617S28.4Very low31.9Very low92 Ų92143 Ų14364%0.64375%0.753SS**  cis-170.6169.4-2953.80000108.3
618S28.9Very low32.2Very low91 Ų91135.7 Ų135.764%0.63674%0.741SS**  trans52.1138.8145.156.70000121.5
619S28.8Very low32.2Very low109 Ų109133.8 Ų133.876%0.76273%0.731SS**  trans63.5151.4151.143.30000118.5
620S30.1Very low32.2Very low94 Ų94139.3 Ų139.366%0.65774%0.738SS**  cis-171.2170.6-1950.40000108.4
621S31.5Very low32.2Very low106 Ų106137.9 Ų137.974%0.74174%0.74SS**  trans59.8147.2145.557.40000118.9
622S32.9Very low32.5Very low99 Ų99139.2 Ų139.269%0.69274%0.742SS**  cis-160.6148.823.949.10000112.3
623S34.1Very low32.8Very low107 Ų107139.5 Ų139.575%0.74875%0.749SS**  trans49.4149.5139.961.60000121.1
624S33.1Very low33Very low98 Ų98139.9 Ų139.969%0.68575%0.75SS**  cis-145.8130.928.2-16.30000110.8
625S35.6Very low33.1Very low103 Ų103138.9 Ų138.972%0.7275%0.752SS**  60.3130.392.773.70000114.5
626S33.4Very low33.2Very low110 Ų110132.6 Ų132.677%0.76974%0.744SS**  cis-129.5147.437.5140000112.5
627D36.7Very low33.3Very low140 Ų140132 Ų13275%0.74974%0.742SS**  74.1133.963.1-69.3-69.6000113.8
628S35.5Very low33.3Very low100 Ų100137 Ų13770%0.69975%0.752SS**  cis-167.1-173.2-3.562.60000108.3
629D34.8Very low33.4Very low114 Ų114138 Ų13861%0.6176%0.759SS**  cis-169.1173-10.5-115.510.1000107.3
630R33.9Very low34.1Very low204 Ų204138.7 Ų138.777%0.7776%0.761SS**  cis-178.577.7-23.3177.2169.2175.9174.60.9113.8
631A37.1Very low34.2Very low101 Ų101143 Ų14384%0.83577%0.771SS**  trans64.3-174.1163.700000116.6
632E36.3Very low34.3Very low146 Ų146142.9 Ų142.968%0.68277%0.77SS**  cis-153.3148.7-10.2-155.6-147.6-109.800110.2
633K36.9Very low34.4Very low204 Ų204143 Ų14389%0.88777%0.766SS**  trans-164.9134.2139.9-116.9164.4-172.9168.70116.1
634R33.5Very low34.4Very low214 Ų214147 Ų14781%0.80877%0.771SS**  trans-61.8143.4178.7-51.2152.1170.1-170.4-8.9115.1
635K33.2Very low34.4Very low210 Ų210154 Ų15491%0.91378%0.782SS**  178178.1109.9-98.8-179.2178.1-178.90112.3
636S32.5Very low34.3Very low102 Ų102158.4 Ų158.471%0.71379%0.788SS**  trans-148.8154.9-158.364.60000116.6
637R31.9Very low34.3Very low227 Ų227162.4 Ų162.486%0.85779%0.792SS**  trans65.5126.2151.3-71.3171.3174.5-170.9-0.7121.6
638K28.7Very low34.1Very low198 Ų198160.1 Ų160.186%0.86179%0.787SS**  trans63.6150.4147.8-60.5-175.5173.2-172.90116.1
639S30.4Very low34Very low112 Ų112166.4 Ų166.478%0.78380%0.795SS**  cis-152.1165.430.7-61.50000112.8
640P44.6Very low33.9Very low124 Ų124166.8 Ų166.881%0.80580%0.797SS**  trans-118.2124.9162.935.3-22.3000112.7
641E32.1Very low34.2Very low184 Ų184165.9 Ų165.986%0.8680%0.799SS**  trans-157135.3162.2-139.5-167131.500116.1
642S33.5Very low33.8Very low103 Ų103172.9 Ų172.972%0.7280%0.804SS**  trans71.8154.7152.591.50000117.5
643T35.3Very low33.7Very low101 Ų101171.1 Ų171.162%0.6281%0.808SS**  cis-141.6151.54.341.90000112.8
644K33.5Very low34.5Very low193 Ų193166.9 Ų166.984%0.83980%0.801SS**  trans56.8154.6142.1-64.2162.1-171.6167.80119.3
645R32.7Very low34.3Very low243 Ų243163.1 Ų163.192%0.91780%0.797SS**  cis-108.9-106.111.8-144164.6-173.2144.3-1.4112.3
646K34.9Very low34.2Very low197 Ų197158 Ų15886%0.85779%0.787SS**  trans-179.5157.3174.7-112.9148.1-172.71670115.3
647K31.6Very low34.4Very low193 Ų193159.1 Ų159.184%0.83979%0.79SS**  trans71169155.7-70.6-169.6176.4-170.50119.6
648S32.2Very low34.4Very low93 Ų93157.3 Ų157.365%0.6579%0.789SS**  cis153.4126.6-46.766.60000113.2
649R34.3Very low34.5Very low231 Ų231152.2 Ų152.287%0.87278%0.778SS**  trans67.8149.3153.7-88.8-167.9-177.6-176.30.6122.5
650D33.8Very low34.7Very low122 Ų122156 Ų15665%0.65278%0.78SS**  trans79.5110.6151.6-73-56.8000123
651K39.1Very low34.3Very low186 Ų186156.5 Ų156.581%0.80978%0.776SS**  trans32.9121.9141.6-58-175-179.6-173.80121.2
652R29.3Very low34.4Very low247 Ų247158.2 Ų158.293%0.93278%0.775SS**  -172.7162.2127.4-101.2152.7-165.8-106.13.8112.6
653S32.9Very low34.6Very low110 Ų110164.1 Ų164.177%0.76978%0.781SS**  trans-122.3180166.1-45.70000107.6
654P53.7Low34.6Very low114 Ų114166.2 Ų166.274%0.7479%0.788SS**  cis-117-139-9.729.3-4.3000109
655D30.7Very low34.7Very low136 Ų136163.4 Ų163.473%0.72779%0.792SS**  cis-162.9173.1-0.6-142.7-49.5000111.4
656S30.6Very low34.9Very low102 Ų102160.8 Ų160.871%0.71379%0.787SS**  trans70.6150.3162.483.70000117.4
657T36.8Very low34.8Very low125 Ų125160.1 Ų160.177%0.76778%0.784SS**  cis-140.1166.113520000114
658K31.8Very low34.9Very low190 Ų190156.5 Ų156.583%0.82678%0.783SS**  trans61.688.5149.1-85-172.9173.4179.50122.5
659S31.8Very low35Very low91 Ų91162.6 Ų162.664%0.63679%0.792SS**  74.4127.2103.669.30000123.7
660K33.1Very low35Very low192 Ų192157 Ų15784%0.83579%0.787SS**  trans70.7146.3148.4-66.6178.2-177.5-175.30116.6
661D36.7Very low35Very low134 Ų134156.5 Ų156.572%0.71779%0.794SS**  cis-134.616820.2-122-19000115.2
662R35.2Very low34.8Very low220 Ų220153.8 Ų153.883%0.8380%0.798SS**  trans-91.6147.1164.3-67.7178.1175.9167.2-1.6110
663R35.8Very low35Very low226 Ų226147.8 Ų147.885%0.85379%0.794SS**  trans-159.2111.4146.2-130.2170-73.6-167.3-0.5112.7
664D37.1Very low35.1Very low145 Ų145148.1 Ų148.178%0.77580%0.797SS**  trans-65.6149.6162.2-62-97000110.8
665C34.7Very low34.5Very low134 Ų134148 Ų14891%0.90580%0.798SS**  trans-142152.6151-157.60000110
666K36.1Very low35.1Very low189 Ų189146.7 Ų146.782%0.82280%0.8SS**  trans-116.9166.9-163.3-59.9175.3179.7174.50112.1
667K33.7Very low36Very low183 Ų183149.6 Ų149.680%0.79681%0.807SS**  107.590.5127.1-162.1-175-178.3-174.50119.7
668S33.3Very low36.6Very low116 Ų116148.4 Ų148.481%0.81180%0.804SS**  trans-161.4120.1137.245.60000106.4
669R34.8Very low37.5Very low222 Ų222150.5 Ų150.584%0.83883%0.825SS**  50.5125.457.7-70.9-170.1171.5-172.1-4.1111.8
670S34.4Very low37.8Very low112 Ų112153.5 Ų153.578%0.78383%0.834SS**  cis-163.5168.9-3.640.20000106.8
671S33.8Very low38.1Very low113 Ų113151.5 Ų151.579%0.7983%0.834SS**  cis-172.1157.638.744.30000111.6
672S35.3Very low38.2Very low129 Ų129152.4 Ų152.490%0.90284%0.841SS**  trans-167.4148.315253.10000109.6
673S33.8Very low38.3Very low120 Ų120148.5 Ų148.584%0.83984%0.841SS**  trans-134134.9-169.152.20000112.1
674S34.8Very low38.5Very low118 Ų118143.6 Ų143.683%0.82584%0.84SS**  trans-159.899.3177.658.50000113.9
675S39.6Very low38.6Very low111 Ų111143.5 Ų143.578%0.77685%0.845SS**  trans-174.8130.1160.547.20000107.6
676S44.2Very low38.9Very low108 Ų108144.2 Ų144.276%0.75584%0.84SS**  cis92.572.817.187.80000116.8
677D50.4Low39.1Very low163 Ų163140.8 Ų140.887%0.87284%0.842SS**  trans-167.1153.8159.7-82.5-46000105.1
678S47.9Very low39.5Very low101 Ų101137.3 Ų137.371%0.70685%0.846SS**  cis-129.5-169.8-0.1-540000108.4
679D51.9Low40.1Very low234 Ų234139.2 Ų139.2100%1.25185%0.849SS**  cis-134.3010.9-64.3-65.7000111.5

Retrieved 679 of 679 residues in 123.2 ms (Link to these results)

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