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Peptidyl-prolyl cis-trans isomerase

PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.

AlphaFold DB , UniProt , Accession A0A060XG86, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene n/a, Length 164 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
1M70.3Confident95.6Very high229 Ų22955 Ų55100%1.12829%0.288SS*.  0147.70-82.8177.3-86.100107.7
2P92.8Very high95.9Very high123 Ų12352.1 Ų52.180%0.79927%0.272SS*.PPolyproline II helixtrans-63.9153.7173.929-34.1000110.6
3N98.3Very high95.9Very high35 Ų3550.3 Ų50.319%0.18727%0.274CS..PPolyproline II helixtrans-64.7133.8173.6-86.2-19.2000110.4E23 L24 A26 D27N3-E23 HydrophobicContact CB-CG 3.94Å; N3-E23 PolarHBondContact ND2-OE1 2.96Å; N3-L24 WeakPolarHBondContact CB-O 3.39Å; N3-L24 PolarHBondContact OD1-O 3.31Å; N3-A26 PolarHBondContact OD1-N 2.84Å; N3-A26 VanDerWaalsContact OD1-N 3.07Å; N3-D27 PolarHBondContact ND2-OD1 3.31Å; N3-D27 PolarHBondContact OD1-N 2.83Å; N3-D27 VanDerWaalsContact OD1-N 3.14Å; N3-D27 PolarHBondContact OD1-OD1 2.82Å; N3-D27 VanDerWaalsContact OD1-OD1 3.1Å
4P98.4Very high95.8Very high26 Ų2659.1 Ų59.117%0.16932%0.321CS..PPolyproline II helixtrans-62.1147177.2-21.332.1000111.8L24 A26 R37P4-L24 HydrophobicContact CB-CD1 4.46Å; P4-L24 PolarHBondContact O-N 2.76Å; P4-A26 HydrophobicContact CG-CB 4.25Å; P4-R37 HydrophobicContact CB-CG 4.38Å
5R98.7Very high95.9Very high93 Ų9360.6 Ų60.635%0.35134%0.338SS..EExtended strand (participates in β ladder)trans-114.2135.8168.2-70178.571168.64.8109.9E21 I22 E134 E163 L164R5-E21 IonicContact CZ-OE2 3.93Å; R5-E21 IonicContact NE-OE2 2.8Å; R5-E21 IonicContact NH2-OE2 3.21Å; R5-E21 PolarHBondContact NH2-OE2 2.83Å; R5-I22 CarbonylContact C-O 3.56Å; R5-I22 VanDerWaalsContact CA-O 3.28Å; R5-I22 WeakPolarHBondContact CA-O 3.34Å; R5-E134 IonicContact NH2-OE1 2.77Å; R5-E134 PolarHBondContact NH2-OE1 3.11Å; R5-E163 WeakPolarHBondContact O-CG 3.41Å; R5-L164 HydrophobicContact CB-CB 4.19Å; R5-L164 HydrophobicContact CB-CD1 4.06Å; R5-L164 PolarHBondContact O-N 3.33Å
6V98.9Very high96.1Very high0 Ų062.6 Ų62.60%036%0.364CS..EExtended strand (participates in β ladder)trans-126.2162.7176.1-62.20000110.2E21 I22 L24 F36 R37 C40 G162 E163V6-E21 WeakPolarHBondContact O-CA 3.45Å; V6-I22 HydrophobicContact CG2-CB 3.91Å; V6-I22 HydrophobicContact CG2-CG2 4.43Å; V6-I22 PolarHBondContact N-O 3.48Å; V6-I22 PolarHBondContact O-N 3.29Å; V6-L24 HydrophobicContact CG1-CD1 3.89Å; V6-L24 HydrophobicContact CG2-CD1 4.13Å; V6-L24 HydrophobicContact CG2-CD2 4.12Å; V6-L24 HydrophobicContact CG2-CG 4.18Å; V6-F36 HydrophobicContact CG2-CD1 4.03Å; V6-F36 HydrophobicContact CG2-CE1 3.78Å; V6-R37 HydrophobicContact CG1-CB 4.48Å; V6-R37 HydrophobicContact CG1-CG 4.09Å; V6-C40 HydrophobicContact CB-CB 4.11Å; V6-C40 HydrophobicContact CG1-CB 4.06Å; V6-G162 CarbonylContact C-O 3.57Å; V6-G162 WeakPolarHBondContact CA-O 3.37Å; V6-G162 VanDerWaalsContact CB-O 3.24Å; V6-G162 WeakPolarHBondContact CB-O 3.17Å; V6-E163 HydrophobicContact CG1-CB 4.5Å
7F98.9Very high96.2Very high24 Ų2460.4 Ų60.411%0.10536%0.355CS..EExtended strand (participates in β ladder)trans-129.5155177.773.3-88.7000112.8R19 I20 E21 C161 G162 L164F7-R19 HydrophobicContact CB-CG 4.01Å; F7-R19 HydrophobicContact CD2-CG 4.46Å; F7-I20 CarbonylContact C-O 3.52Å; F7-I20 WeakPolarHBondContact CA-O 3.12Å; F7-E21 HydrophobicContact CB-CG 4.45Å; F7-C161 VanDerWaalsContact O-CA 3.25Å; F7-C161 WeakPolarHBondContact O-CA 3.22Å; F7-C161 WeakPolarHBondContact O-CB 3.38Å; F7-G162 WeakPolarHBondContact CD1-O 3.44Å; F7-G162 VanDerWaalsContact CE1-CA 3.47Å; F7-G162 PolarHBondContact N-O 3.39Å; F7-G162 PolarHBondContact O-N 3.48Å; F7-L164 HydrophobicContact CB-CD1 4.48Å; F7-L164 HydrophobicContact CB-CD2 4.17Å; F7-L164 HydrophobicContact CB-CG 4.35Å; F7-L164 HydrophobicContact CD1-CD2 3.53Å; F7-L164 HydrophobicContact CD1-CG 4.02Å; F7-L164 HydrophobicContact CE1-CD2 4.3Å; F7-L164 HydrophobicContact CG-CD2 4.15Å
8F98.9Very high96.3Very high0 Ų058.6 Ų58.60%035%0.352CS..EExtended strand (participates in β ladder)trans-124.6123.9164.4-65.5-30.7000110I10 R19 I20 I22 F36 C40 Y48 F112 I158 C161F8-I10 HydrophobicContact CB-CD1 3.79Å; F8-I10 HydrophobicContact CB-CG1 4.39Å; F8-R19 CarbonylContact O-C 3.45Å; F8-R19 WeakPolarHBondContact O-CA 3.25Å; F8-I20 PolarHBondContact N-O 2.91Å; F8-I20 PolarHBondContact O-N 2.94Å; F8-I22 HydrophobicContact CD2-CD1 3.91Å; F8-I22 HydrophobicContact CE2-CD1 3.83Å; F8-F36 HydrophobicContact CE1-CZ 4.43Å; F8-F36 HydrophobicContact CE2-CE1 4.37Å; F8-F36 AromaticContact CE2-CZ 3.73Å; F8-F36 HydrophobicContact CE2-CZ 3.73Å; F8-F36 AromaticContact CZ-CE1 3.84Å; F8-F36 HydrophobicContact CZ-CE1 3.84Å; F8-F36 HydrophobicContact CZ-CE2 4.23Å; F8-F36 AromaticContact CZ-CZ 3.36Å; F8-F36 HydrophobicContact CZ-CZ 3.36Å; F8-C40 VanDerWaalsContact CE1-SG 3.51Å; F8-Y48 AromaticContact CE1-CD2 3.93Å; F8-Y48 HydrophobicContact CE1-CD2 3.93Å; F8-Y48 HydrophobicContact CE1-CG 4.34Å; F8-Y48 AromaticContact CZ-CD2 3.9Å; F8-Y48 HydrophobicContact CZ-CD2 3.9Å; F8-Y48 HydrophobicContact CZ-CE2 4.4Å; F8-Y48 HydrophobicContact CZ-CG 4.35Å; F8-F112 HydrophobicContact CD2-CZ 4.5Å; F8-F112 HydrophobicContact CE2-CE1 4.28Å; F8-F112 AromaticContact CE2-CE2 3.93Å; F8-F112 HydrophobicContact CE2-CE2 3.93Å; F8-F112 AromaticContact CE2-CZ 3.47Å; F8-F112 HydrophobicContact CE2-CZ 3.47Å; F8-F112 VanDerWaalsContact CE2-CZ 3.47Å; F8-F112 HydrophobicContact CZ-CE1 4.22Å; F8-F112 AromaticContact CZ-CZ 3.86Å; F8-F112 HydrophobicContact CZ-CZ 3.86Å; F8-I158 HydrophobicContact CB-CG2 4.22Å; F8-I158 HydrophobicContact CD1-CD1 4.18Å; F8-I158 HydrophobicContact CD1-CG1 4.45Å; F8-I158 HydrophobicContact CD1-CG2 3.66Å; F8-I158 HydrophobicContact CD2-CD1 4.2Å; F8-I158 HydrophobicContact CD2-CG1 4.48Å; F8-I158 HydrophobicContact CE1-CD1 4.02Å; F8-I158 HydrophobicContact CE1-CG2 4.23Å; F8-I158 HydrophobicContact CE2-CD1 4.05Å; F8-I158 HydrophobicContact CG-CD1 4.27Å; F8-I158 HydrophobicContact CG-CG1 4.3Å; F8-I158 HydrophobicContact CG-CG2 4.08Å; F8-I158 HydrophobicContact CZ-CD1 3.94Å; F8-C161 HydrophobicContact CD1-CB 3.51Å; F8-C161 HydrophobicContact CE1-CB 3.86Å
9D98.9Very high96.5Very high38 Ų3860.8 Ų60.820%0.20335%0.353CS..EExtended strand (participates in β ladder)trans-87.1118.4163.6-70.2-36.9000108.8R19 I158 A159 D160D9-R19 WeakPolarHBondContact OD1-CB 3.44Å; D9-R19 IonicContact OD1-CZ 3.67Å; D9-R19 IonicContact OD1-NE 2.76Å; D9-R19 PolarHBondContact OD1-NE 3.06Å; D9-R19 IonicContact OD1-NH2 3.64Å; D9-R19 PolarHBondContact OD1-NH2 2.61Å; D9-R19 IonicContact OD2-CZ 3.46Å; D9-R19 IonicContact OD2-NE 2.71Å; D9-R19 IonicContact OD2-NH2 3.31Å; D9-R19 PolarHBondContact OD2-NH2 2.72Å; D9-I158 CarbonylContact O-C 3.5Å; D9-A159 PolarHBondContact O-N 2.96Å; D9-D160 HydrophobicContact CB-CB 4.12Å; D9-D160 PolarHBondContact N-O 3.19Å; D9-D160 PolarHBondContact O-N 3.48Å
10I98.9Very high96.6Very high3 Ų357.8 Ų57.82%0.01534%0.336CS..EExtended strand (participates in β ladder)trans-102.1136.7-172.1-57.8-59.5000110.6F8 I12 A17 G18 I20 F53 I138 M142 V156 V157 I158F8-I10 HydrophobicContact CB-CD1 3.79Å; F8-I10 HydrophobicContact CB-CG1 4.39Å; I10-I12 HydrophobicContact CG2-CG1 4.23Å; I10-A17 HydrophobicContact CB-CB 4.29Å; I10-A17 HydrophobicContact CG2-CB 4.08Å; I10-A17 WeakPolarHBondContact O-CB 3.44Å; I10-A17 PolarHBondContact O-N 3.39Å; I10-G18 PolarHBondContact N-O 2.91Å; I10-G18 PolarHBondContact O-N 3.38Å; I10-I20 HydrophobicContact CD1-CD1 4.27Å; I10-I20 HydrophobicContact CG1-CD1 3.72Å; I10-I20 HydrophobicContact CG1-CG1 4.16Å; I10-F53 HydrophobicContact CD1-CE2 3.84Å; I10-I138 HydrophobicContact CB-CG2 4.08Å; I10-I138 HydrophobicContact CG1-CG2 4.19Å; I10-I138 HydrophobicContact CG2-CG2 4.4Å; I10-M142 HydrophobicContact CD1-SD 4.45Å; I10-M142 HydrophobicContact CG1-SD 4.15Å; I10-M142 HydrophobicContact CG2-CG 4.12Å; I10-M142 HydrophobicContact CG2-SD 4.06Å; I10-V156 HydrophobicContact CG2-CG1 3.94Å; I10-V157 WeakPolarHBondContact CA-O 3.28Å; I10-I158 HydrophobicContact CD1-CG1 4.12Å
11T98.8Very high96.7Very high34 Ų3456.5 Ų56.521%0.20933%0.326CS..EExtended strand (participates in β ladder)trans-111.4147.1161.458.40000110.8S15 V156 V157 A159T11-S15 CarbonylContact C-O 3.55Å; T11-S15 VanDerWaalsContact CA-O 3.26Å; T11-S15 WeakPolarHBondContact CA-O 3.38Å; T11-S15 WeakPolarHBondContact CB-O 3.24Å; T11-V156 WeakPolarHBondContact O-CA 3.19Å; T11-V157 PolarHBondContact N-O 3.4Å; T11-V157 PolarHBondContact O-N 2.85Å; T11-A159 HydrophobicContact CG2-CB 3.75Å
12I98.6Very high98.1Very high20 Ų2045.6 Ų45.610%0.10327%0.273CS..EExtended strand (participates in β ladder)trans-125.9115.6173.1-60.7172.9000107.8I10 D14 S15 A17 N141 M142 K145 A154 K155 V156I10-I12 HydrophobicContact CG2-CG1 4.23Å; I12-D14 PolarHBondContact O-N 2.75Å; I12-S15 PolarHBondContact N-O 3.45Å; I12-S15 PolarHBondContact O-N 2.84Å; I12-A17 HydrophobicContact CD1-CB 3.74Å; I12-A17 HydrophobicContact CG1-CB 3.82Å; I12-N141 HydrophobicContact CD1-CB 4.3Å; I12-M142 HydrophobicContact CD1-CG 4.24Å; I12-K145 HydrophobicContact CG2-CD 4.04Å; I12-K145 HydrophobicContact CG2-CG 3.81Å; I12-A154 HydrophobicContact CG2-CB 4.06Å; I12-K155 CarbonylContact C-O 3.53Å; I12-K155 WeakPolarHBondContact CA-O 3.33Å; I12-V156 HydrophobicContact CG1-CG1 4.42Å; I12-V156 HydrophobicContact CG1-CG2 4.29Å
13G97Very high98.3Very high29 Ų2942 Ų4230%0.29925%0.245SC..THydrogen-bonded Turntrans60.6-127.1-163.500000109.6K155G13-K155 PolarHBondContact N-O 3.47Å
14D94.3Very high98.4Very high173 Ų17340.3 Ų40.393%0.92524%0.236SC*.THydrogen-bonded Turntrans-99.59.6-180-54.8-47.5000113.1I12I12-D14 PolarHBondContact O-N 2.75Å
15S97.5Very high98.4Very high82 Ų8240.6 Ų40.657%0.57324%0.235SC*.EExtended strand (participates in β ladder)trans-112.7138.2-175.1-62.40000112.3T11 I12 A17T11-S15 CarbonylContact C-O 3.55Å; T11-S15 VanDerWaalsContact CA-O 3.26Å; T11-S15 WeakPolarHBondContact CA-O 3.38Å; T11-S15 WeakPolarHBondContact CB-O 3.24Å; I12-S15 PolarHBondContact N-O 3.45Å; I12-S15 PolarHBondContact O-N 2.84Å; S15-A17 PolarHBondContact O-N 2.79Å
16A98.3Very high98.4Very high92 Ų9237.6 Ų37.676%0.7623%0.23SC*.EExtended strand (participates in β ladder)trans-63.9125.4169.800000110
17A98.3Very high98.3Very high25 Ų2543 Ų4321%0.20726%0.259CS..EExtended strand (participates in β ladder)trans-94.7-32.9178.800000112I10 I12 S15 I138I10-A17 HydrophobicContact CB-CB 4.29Å; I10-A17 HydrophobicContact CG2-CB 4.08Å; I10-A17 WeakPolarHBondContact O-CB 3.44Å; I10-A17 PolarHBondContact O-N 3.39Å; I12-A17 HydrophobicContact CD1-CB 3.74Å; I12-A17 HydrophobicContact CG1-CB 3.82Å; S15-A17 PolarHBondContact O-N 2.79Å; A17-I138 HydrophobicContact CB-CG2 4.16Å; A17-I138 WeakPolarHBondContact O-CD1 3.39Å
18G98.6Very high98.3Very high29 Ų2943.8 Ų43.830%0.29927%0.266SS..EExtended strand (participates in β ladder)trans133.4-172178.500000112.5I10I10-G18 PolarHBondContact N-O 2.91Å; I10-G18 PolarHBondContact O-N 3.38Å
19R98.8Very high98.3Very high101 Ų10143.8 Ų43.838%0.38127%0.266SS..EExtended strand (participates in β ladder)trans-101.4140.6-177.8-176.2167.1-72.9-165.6-5.7111.8F7 F8 D9 E21F7-R19 HydrophobicContact CB-CG 4.01Å; F7-R19 HydrophobicContact CD2-CG 4.46Å; F8-R19 CarbonylContact O-C 3.45Å; F8-R19 WeakPolarHBondContact O-CA 3.25Å; D9-R19 WeakPolarHBondContact OD1-CB 3.44Å; D9-R19 IonicContact OD1-CZ 3.67Å; D9-R19 IonicContact OD1-NE 2.76Å; D9-R19 PolarHBondContact OD1-NE 3.06Å; D9-R19 IonicContact OD1-NH2 3.64Å; D9-R19 PolarHBondContact OD1-NH2 2.61Å; D9-R19 IonicContact OD2-CZ 3.46Å; D9-R19 IonicContact OD2-NE 2.71Å; D9-R19 IonicContact OD2-NH2 3.31Å; D9-R19 PolarHBondContact OD2-NH2 2.72Å; R19-E21 HydrophobicContact CG-CG 4.16Å
20I98.8Very high98.3Very high0 Ų045.2 Ų45.20%028%0.277CS..EExtended strand (participates in β ladder)trans-111130.3166.8-59.2172000107F7 F8 I10 I22 V132 E134 I138 V139 M142F7-I20 CarbonylContact C-O 3.52Å; F7-I20 WeakPolarHBondContact CA-O 3.12Å; F8-I20 PolarHBondContact N-O 2.91Å; F8-I20 PolarHBondContact O-N 2.94Å; I10-I20 HydrophobicContact CD1-CD1 4.27Å; I10-I20 HydrophobicContact CG1-CD1 3.72Å; I10-I20 HydrophobicContact CG1-CG1 4.16Å; I20-I22 HydrophobicContact CG2-CD1 4.36Å; I20-I22 HydrophobicContact CG2-CG1 3.95Å; I20-V132 HydrophobicContact CG2-CB 4.41Å; I20-V132 HydrophobicContact CG2-CG1 3.74Å; I20-V132 HydrophobicContact CG2-CG2 3.85Å; I20-E134 WeakPolarHBondContact CA-O 3.32Å; I20-I138 HydrophobicContact CD1-CB 4.37Å; I20-I138 HydrophobicContact CD1-CG2 4.15Å; I20-I138 HydrophobicContact CG1-CB 3.96Å; I20-I138 HydrophobicContact CG1-CG2 4.03Å; I20-V139 HydrophobicContact CD1-CG2 3.74Å; I20-V139 HydrophobicContact CG1-CG2 4.34Å; I20-V139 HydrophobicContact CG2-CG2 4.48Å; I20-M142 HydrophobicContact CD1-SD 3.66Å
21E98.8Very high98.3Very high30 Ų3051.5 Ų51.514%0.1430%0.304CS..EExtended strand (participates in β ladder)trans-111.6139.3172.3-55.1-167.1175.100110.3R5 V6 F7 R19 V132 V133 E134 L164R5-E21 IonicContact CZ-OE2 3.93Å; R5-E21 IonicContact NE-OE2 2.8Å; R5-E21 IonicContact NH2-OE2 3.21Å; R5-E21 PolarHBondContact NH2-OE2 2.83Å; V6-E21 WeakPolarHBondContact O-CA 3.45Å; F7-E21 HydrophobicContact CB-CG 4.45Å; R19-E21 HydrophobicContact CG-CG 4.16Å; E21-V132 CarbonylContact O-C 3.53Å; E21-V132 WeakPolarHBondContact O-CA 3.38Å; E21-V133 HydrophobicContact CB-CG2 3.96Å; E21-V133 WeakPolarHBondContact O-CG2 3.41Å; E21-V133 PolarHBondContact O-N 3.18Å; E21-E134 HydrophobicContact CB-CB 3.99Å; E21-E134 HydrophobicContact CB-CG 4.5Å; E21-E134 HydrophobicContact CG-CB 4.13Å; E21-E134 PolarHBondContact N-O 3.33Å; E21-E134 PolarHBondContact O-N 2.85Å; E21-L164 HydrophobicContact CB-CD1 4.17Å; E21-L164 VanDerWaalsContact CD-CD1 3.41Å; E21-L164 HydrophobicContact CG-CD1 3.91Å; E21-L164 VanDerWaalsContact OE2-CD1 3.25Å; E21-L164 WeakPolarHBondContact OE2-CD1 3.46Å
22I98.9Very high98.3Very high0 Ų049.9 Ų49.90%029%0.294CS..EExtended strand (participates in β ladder)trans-132.1126.7-168.3-55175.5000108.5R5 V6 F8 I20 L24 F36 L98 K131 V132R5-I22 CarbonylContact C-O 3.56Å; R5-I22 VanDerWaalsContact CA-O 3.28Å; R5-I22 WeakPolarHBondContact CA-O 3.34Å; V6-I22 HydrophobicContact CG2-CB 3.91Å; V6-I22 HydrophobicContact CG2-CG2 4.43Å; V6-I22 PolarHBondContact N-O 3.48Å; V6-I22 PolarHBondContact O-N 3.29Å; F8-I22 HydrophobicContact CD2-CD1 3.91Å; F8-I22 HydrophobicContact CE2-CD1 3.83Å; I20-I22 HydrophobicContact CG2-CD1 4.36Å; I20-I22 HydrophobicContact CG2-CG1 3.95Å; I22-L24 HydrophobicContact CG2-CD2 3.8Å; I22-F36 HydrophobicContact CD1-CE1 4.26Å; I22-F36 HydrophobicContact CD1-CZ 4.33Å; I22-L98 HydrophobicContact CD1-CD2 4.39Å; I22-L98 HydrophobicContact CG2-CD2 3.51Å; I22-K131 CarbonylContact C-O 3.3Å; I22-K131 VanDerWaalsContact CA-O 3.31Å; I22-K131 WeakPolarHBondContact CA-O 3.32Å; I22-K131 WeakPolarHBondContact CG2-O 3.36Å; I22-V132 HydrophobicContact CG1-CG2 4.4Å
23E98.8Very high98.3Very high48 Ų4848.9 Ų48.922%0.22429%0.289CS..EExtended strand (participates in β ladder)trans-87.8130.9167-176.5-174.717700109.5N3 F25 G130 K131 V133N3-E23 HydrophobicContact CB-CG 3.94Å; N3-E23 PolarHBondContact ND2-OE1 2.96Å; E23-F25 HydrophobicContact CG-CE1 4.47Å; E23-G130 CarbonylContact O-C 3.59Å; E23-G130 WeakPolarHBondContact O-CA 3.45Å; E23-K131 HydrophobicContact CB-CG 4.43Å; E23-K131 PolarHBondContact N-O 3.28Å; E23-K131 PolarHBondContact O-N 2.76Å; E23-K131 WeakPolarHBondContact OE2-CE 3.24Å; E23-K131 IonicContact OE2-NZ 2.72Å; E23-K131 PolarHBondContact OE2-NZ 3.35Å; E23-V133 HydrophobicContact CB-CG1 3.68Å
24L98.9Very high98.4Very high0 Ų051 Ų510%029%0.291CS..EExtended strand (participates in β ladder)trans-103.1125.8178.5-53-178.9000110.2N3 P4 V6 I22 A26 A33 F36 R37 L98 F129N3-L24 WeakPolarHBondContact CB-O 3.39Å; N3-L24 PolarHBondContact OD1-O 3.31Å; P4-L24 HydrophobicContact CB-CD1 4.46Å; P4-L24 PolarHBondContact O-N 2.76Å; V6-L24 HydrophobicContact CG1-CD1 3.89Å; V6-L24 HydrophobicContact CG2-CD1 4.13Å; V6-L24 HydrophobicContact CG2-CD2 4.12Å; V6-L24 HydrophobicContact CG2-CG 4.18Å; I22-L24 HydrophobicContact CG2-CD2 3.8Å; L24-A26 PolarHBondContact O-N 2.87Å; L24-A33 HydrophobicContact CB-CB 3.98Å; L24-F36 HydrophobicContact CD1-CB 4.43Å; L24-F36 HydrophobicContact CD1-CD1 4.05Å; L24-F36 HydrophobicContact CD2-CD1 3.65Å; L24-F36 HydrophobicContact CD2-CE1 4.14Å; L24-F36 HydrophobicContact CD2-CG 4.38Å; L24-R37 HydrophobicContact CD1-CB 3.83Å; L24-R37 HydrophobicContact CD1-CG 4.47Å; L24-L98 HydrophobicContact CD2-CD2 4.07Å; L24-F129 HydrophobicContact CD2-CD2 4.21Å; L24-F129 HydrophobicContact CD2-CE2 4.14Å
25F98.6Very high98.6Very high32 Ų3242.7 Ų42.714%0.1425%0.247CC..  trans-8062.4-175.6-54.2-45000112.2E23 D27 V28 V29 L90 F129 G130 K131E23-F25 HydrophobicContact CG-CE1 4.47Å; F25-D27 VanDerWaalsContact C-OD1 3.32Å; F25-D27 WeakPolarHBondContact CA-OD1 3.26Å; F25-D27 PolarHBondContact O-N 2.82Å; F25-V28 PolarHBondContact O-N 3.44Å; F25-V29 HydrophobicContact CB-CG2 4.47Å; F25-V29 WeakPolarHBondContact O-CG2 3.46Å; F25-V29 PolarHBondContact O-N 2.91Å; F25-L90 HydrophobicContact CB-CD1 3.95Å; F25-L90 HydrophobicContact CD2-CD1 3.36Å; F25-L90 HydrophobicContact CE2-CD1 4.14Å; F25-L90 HydrophobicContact CG-CD1 3.99Å; F25-F129 PolarHBondContact N-O 2.9Å; F25-G130 VanDerWaalsContact CD2-CA 3.42Å; F25-G130 VanDerWaalsContact CD2-N 3.34Å; F25-G130 VanDerWaalsContact CE2-CA 3.41Å; F25-G130 WeakPolarHBondContact CE2-O 3.41Å; F25-K131 HydrophobicContact CE1-CD 4.18Å; F25-K131 HydrophobicContact CE1-CG 4.07Å; F25-K131 HydrophobicContact CZ-CB 3.91Å; F25-K131 HydrophobicContact CZ-CD 3.82Å; F25-K131 HydrophobicContact CZ-CG 3.64Å
26A98.6Very high98.7Very high30 Ų3038.8 Ų38.825%0.24822%0.22CC..THydrogen-bonded Turntrans-64.9-20.6-18000000112.9N3 P4 L24 V28 P30 A33N3-A26 PolarHBondContact OD1-N 2.84Å; N3-A26 VanDerWaalsContact OD1-N 3.07Å; P4-A26 HydrophobicContact CG-CB 4.25Å; L24-A26 PolarHBondContact O-N 2.87Å; A26-V28 VanDerWaalsContact C-N 3.3Å; A26-P30 WeakPolarHBondContact O-CA 3.46Å; A26-P30 VanDerWaalsContact O-CB 3.32Å; A26-P30 WeakPolarHBondContact O-CB 3.43Å; A26-P30 WeakPolarHBondContact O-CD 3.42Å; A26-A33 HydrophobicContact CB-CB 3.85Å
27D98.4Very high98.7Very high114 Ų11436.3 Ų36.361%0.6119%0.19SC*.THydrogen-bonded Turntrans-67.8-24.9171.163.6-35000113.8N3 F25N3-D27 PolarHBondContact ND2-OD1 3.31Å; N3-D27 PolarHBondContact OD1-N 2.83Å; N3-D27 VanDerWaalsContact OD1-N 3.14Å; N3-D27 PolarHBondContact OD1-OD1 2.82Å; N3-D27 VanDerWaalsContact OD1-OD1 3.1Å; F25-D27 VanDerWaalsContact C-OD1 3.32Å; F25-D27 WeakPolarHBondContact CA-OD1 3.26Å; F25-D27 PolarHBondContact O-N 2.82Å
28V98.5Very high98.7Very high40 Ų4035.3 Ų35.324%0.24218%0.182CC..THydrogen-bonded Turntrans-109.2-39.6-179.5-172.60000112.7F25 A26 N87 T89 L90F25-V28 PolarHBondContact O-N 3.44Å; A26-V28 VanDerWaalsContact C-N 3.3Å; V28-N87 PolarHBondContact O-ND2 2.93Å; V28-T89 HydrophobicContact CG1-CG2 4.2Å; V28-L90 HydrophobicContact CB-CD1 4.16Å; V28-L90 HydrophobicContact CB-CG 4.49Å; V28-L90 HydrophobicContact CG1-CD1 4.14Å; V28-L90 HydrophobicContact CG1-CG 4.04Å; V28-L90 HydrophobicContact CG2-CD1 4.5Å
29V98.7Very high98.7Very high0 Ų034 Ų340%017%0.168CC..  trans-133.165-176.4-72.80000110.9F25 K31 T32 A33 E86 N87 V127 F129F25-V29 HydrophobicContact CB-CG2 4.47Å; F25-V29 WeakPolarHBondContact O-CG2 3.46Å; F25-V29 PolarHBondContact O-N 2.91Å; V29-K31 VanDerWaalsContact C-N 3.33Å; V29-K31 PolarHBondContact O-N 3.21Å; V29-T32 PolarHBondContact O-N 3.4Å; V29-A33 VanDerWaalsContact O-CB 3.31Å; V29-A33 WeakPolarHBondContact O-CB 3.47Å; V29-A33 PolarHBondContact O-N 2.85Å; V29-E86 VanDerWaalsContact C-CD 3.47Å; V29-E86 VanDerWaalsContact CA-CD 3.48Å; V29-E86 VanDerWaalsContact CA-OE2 3.24Å; V29-E86 WeakPolarHBondContact CA-OE2 3.25Å; V29-E86 HydrophobicContact CB-CG 4.4Å; V29-E86 VanDerWaalsContact CB-OE2 3.32Å; V29-E86 WeakPolarHBondContact CB-OE2 3.28Å; V29-E86 HydrophobicContact CG1-CB 4.27Å; V29-E86 HydrophobicContact CG1-CG 4.26Å; V29-N87 WeakPolarHBondContact CG1-ND2 3.2Å; V29-V127 HydrophobicContact CG1-CG1 3.92Å; V29-F129 HydrophobicContact CG2-CB 3.52Å
30P98.6Very high98.7Very high68 Ų6829.2 Ų29.244%0.44215%0.15SC..Hα-helixtrans-57.3-39.4-172.519.8-32.1000113.8A26 E34 E86A26-P30 WeakPolarHBondContact O-CA 3.46Å; A26-P30 VanDerWaalsContact O-CB 3.32Å; A26-P30 WeakPolarHBondContact O-CB 3.43Å; A26-P30 WeakPolarHBondContact O-CD 3.42Å; P30-E34 WeakPolarHBondContact O-CB 3.47Å; P30-E34 PolarHBondContact O-N 2.96Å; P30-E86 WeakPolarHBondContact CD-OE1 3.41Å; P30-E86 WeakPolarHBondContact CG-OE1 3.39Å
31K98.7Very high98.7Very high134 Ų13431.2 Ų31.258%0.58316%0.162SC*.Hα-helixtrans-71-40.2-179.3-67-178.5177.5177.80111.7V29 N35 Y79 E86V29-K31 VanDerWaalsContact C-N 3.33Å; V29-K31 PolarHBondContact O-N 3.21Å; K31-N35 WeakPolarHBondContact O-CB 3.41Å; K31-N35 PolarHBondContact O-N 3.01Å; K31-Y79 WeakPolarHBondContact CA-OH 3.27Å; K31-Y79 HydrophobicContact CB-CE2 4.42Å; K31-Y79 WeakPolarHBondContact O-CE2 3.31Å; K31-Y79 PolarHBondContact O-OH 2.79Å; K31-E86 WeakPolarHBondContact CB-OE1 3.45Å; K31-E86 PolarHBondContact N-OE1 3.21Å; K31-E86 PolarHBondContact N-OE2 3.29Å
32T98.9Very high98.6Very high0 Ų031 Ų310%017%0.168CC..Hα-helixtrans-68.7-45.1179.7-49.50000110.4V29 N35 F36 F83 E86 M100 V127 F129V29-T32 PolarHBondContact O-N 3.4Å; T32-N35 PolarHBondContact O-N 3.37Å; T32-F36 PolarHBondContact O-N 3.37Å; T32-F83 HydrophobicContact CG2-CE2 4.39Å; T32-F83 HydrophobicContact CG2-CZ 4.2Å; T32-E86 WeakPolarHBondContact CB-OE2 3.17Å; T32-E86 PolarHBondContact N-OE2 3.02Å; T32-E86 PolarHBondContact OG1-OE2 2.86Å; T32-M100 HydrophobicContact CG2-CG 3.64Å; T32-M100 HydrophobicContact CG2-SD 4.03Å; T32-V127 HydrophobicContact CG2-CG1 4.15Å; T32-F129 HydrophobicContact CG2-CB 3.62Å; T32-F129 HydrophobicContact CG2-CD1 3.86Å; T32-F129 HydrophobicContact CG2-CD2 4.35Å; T32-F129 HydrophobicContact CG2-CG 3.69Å
33A98.8Very high98.4Very high0 Ų036.4 Ų36.40%020%0.197CC..Hα-helixtrans-60.6-46.9174.900000111.7L24 A26 V29 N35 F36 R37L24-A33 HydrophobicContact CB-CB 3.98Å; A26-A33 HydrophobicContact CB-CB 3.85Å; V29-A33 VanDerWaalsContact O-CB 3.31Å; V29-A33 WeakPolarHBondContact O-CB 3.47Å; V29-A33 PolarHBondContact O-N 2.85Å; A33-N35 VanDerWaalsContact C-N 3.34Å; A33-N35 PolarHBondContact O-N 3.24Å; A33-F36 PolarHBondContact O-N 3.4Å; A33-R37 WeakPolarHBondContact O-CB 3.41Å; A33-R37 PolarHBondContact O-N 3.47Å
34E98.8Very high98.2Very high72 Ų7240.4 Ų40.434%0.33621%0.214SC..Hα-helixtrans-63.5-39.1179.5177.959.8-171.900112.4P30 F36 R37 V38 I78P30-E34 WeakPolarHBondContact O-CB 3.47Å; P30-E34 PolarHBondContact O-N 2.96Å; E34-F36 VanDerWaalsContact C-N 3.34Å; E34-F36 PolarHBondContact O-N 3.41Å; E34-R37 PolarHBondContact O-N 3.44Å; E34-R37 IonicContact OE1-CZ 3.7Å; E34-R37 IonicContact OE1-NE 3.77Å; E34-R37 IonicContact OE1-NH2 3.72Å; E34-R37 PolarHBondContact OE1-NH2 3.16Å; E34-R37 IonicContact OE2-CZ 2.75Å; E34-R37 IonicContact OE2-NE 2.61Å; E34-R37 PolarHBondContact OE2-NE 2.96Å; E34-R37 IonicContact OE2-NH2 3.49Å; E34-R37 PolarHBondContact OE2-NH2 2.71Å; E34-V38 HydrophobicContact CG-CG2 4.37Å; E34-V38 WeakPolarHBondContact O-CG2 3.1Å; E34-V38 PolarHBondContact O-N 2.88Å; E34-V38 WeakPolarHBondContact OE1-CG2 3.3Å; E34-I78 HydrophobicContact CG-CD1 4.12Å
35N98.8Very high98.1Very high0 Ų044.1 Ų44.10%025%0.252CS..Hα-helixtrans-57.4-48.6174173.568.4000111.5K31 T32 A33 L39 S77 I78 Y79 F83 G109K31-N35 WeakPolarHBondContact O-CB 3.41Å; K31-N35 PolarHBondContact O-N 3.01Å; T32-N35 PolarHBondContact O-N 3.37Å; A33-N35 VanDerWaalsContact C-N 3.34Å; A33-N35 PolarHBondContact O-N 3.24Å; N35-L39 WeakPolarHBondContact O-CB 3.43Å; N35-L39 WeakPolarHBondContact O-CG 3.47Å; N35-L39 PolarHBondContact O-N 3.02Å; N35-L39 VanDerWaalsContact O-N 3.11Å; N35-S77 WeakPolarHBondContact OD1-CA 3.28Å; N35-S77 WeakPolarHBondContact OD1-CB 3.34Å; N35-I78 HydrophobicContact CB-CG1 4.23Å; N35-I78 PolarHBondContact OD1-N 2.95Å; N35-Y79 HydrophobicContact CB-CE2 3.81Å; N35-F83 HydrophobicContact CB-CE1 4.47Å; N35-F83 HydrophobicContact CB-CZ 4.44Å; N35-G109 PolarHBondContact ND2-O 2.86Å
36F98.9Very high98Very high0 Ų045.1 Ų45.10%026%0.256CS..Hα-helixtrans-66.7-43.1-179.7-166-93000111.9V6 F8 I22 L24 T32 A33 E34 V38 L39 C40 Y48 L98 F112 F129V6-F36 HydrophobicContact CG2-CD1 4.03Å; V6-F36 HydrophobicContact CG2-CE1 3.78Å; F8-F36 HydrophobicContact CE1-CZ 4.43Å; F8-F36 HydrophobicContact CE2-CE1 4.37Å; F8-F36 AromaticContact CE2-CZ 3.73Å; F8-F36 HydrophobicContact CE2-CZ 3.73Å; F8-F36 AromaticContact CZ-CE1 3.84Å; F8-F36 HydrophobicContact CZ-CE1 3.84Å; F8-F36 HydrophobicContact CZ-CE2 4.23Å; F8-F36 AromaticContact CZ-CZ 3.36Å; F8-F36 HydrophobicContact CZ-CZ 3.36Å; I22-F36 HydrophobicContact CD1-CE1 4.26Å; I22-F36 HydrophobicContact CD1-CZ 4.33Å; L24-F36 HydrophobicContact CD1-CB 4.43Å; L24-F36 HydrophobicContact CD1-CD1 4.05Å; L24-F36 HydrophobicContact CD2-CD1 3.65Å; L24-F36 HydrophobicContact CD2-CE1 4.14Å; L24-F36 HydrophobicContact CD2-CG 4.38Å; T32-F36 PolarHBondContact O-N 3.37Å; A33-F36 PolarHBondContact O-N 3.4Å; E34-F36 VanDerWaalsContact C-N 3.34Å; E34-F36 PolarHBondContact O-N 3.41Å; F36-V38 PolarHBondContact O-N 3.46Å; F36-L39 PolarHBondContact O-N 3.49Å; F36-C40 VanDerWaalsContact CE1-SG 3.54Å; F36-C40 PolarHBondContact O-N 3.31Å; F36-C40 PolarHBondContact O-SG 3.24Å; F36-C40 VanDerWaalsContact O-SG 3.32Å; F36-Y48 HydrophobicContact CD1-CE2 4.42Å; F36-Y48 AromaticContact CD2-CE2 3.59Å; F36-Y48 HydrophobicContact CD2-CE2 3.59Å; F36-Y48 AromaticContact CD2-CZ 3.78Å; F36-Y48 VanDerWaalsContact CD2-OH 3.24Å; F36-Y48 WeakPolarHBondContact CD2-OH 3.03Å; F36-Y48 HydrophobicContact CE1-CE2 4.45Å; F36-Y48 AromaticContact CE2-CE2 3.61Å; F36-Y48 HydrophobicContact CE2-CE2 3.61Å; F36-Y48 AromaticContact CE2-CZ 3.84Å; F36-Y48 HydrophobicContact CG-CE2 4.04Å; F36-Y48 HydrophobicContact CZ-CE2 4.08Å; F36-L98 HydrophobicContact CD1-CD2 4.44Å; F36-L98 HydrophobicContact CE1-CD2 3.98Å; F36-L98 HydrophobicContact CE2-CD1 4.38Å; F36-L98 HydrophobicContact CE2-CD2 4.18Å; F36-L98 HydrophobicContact CZ-CD1 4.32Å; F36-L98 HydrophobicContact CZ-CD2 3.81Å; F36-F112 HydrophobicContact CD2-CD1 4.46Å; F36-F112 HydrophobicContact CE2-CB 4.13Å; F36-F112 AromaticContact CE2-CD1 3.57Å; F36-F112 HydrophobicContact CE2-CD1 3.57Å; F36-F112 HydrophobicContact CE2-CD2 4.15Å; F36-F112 AromaticContact CE2-CE1 3.91Å; F36-F112 HydrophobicContact CE2-CE1 3.91Å; F36-F112 HydrophobicContact CE2-CE2 4.45Å; F36-F112 AromaticContact CE2-CG 3.69Å; F36-F112 HydrophobicContact CE2-CG 3.69Å; F36-F112 HydrophobicContact CE2-CZ 4.34Å; F36-F112 HydrophobicContact CZ-CD1 4.4Å; F36-F112 HydrophobicContact CZ-CE1 4.36Å; F36-F112 HydrophobicContact CZ-CE2 4.48Å; F36-F112 HydrophobicContact CZ-CG 4.46Å; F36-F112 HydrophobicContact CZ-CZ 4.4Å; F36-F129 HydrophobicContact CB-CD2 4.27Å; F36-F129 HydrophobicContact CB-CE2 3.55Å; F36-F129 HydrophobicContact CB-CZ 4.25Å; F36-F129 HydrophobicContact CD1-CE2 4.01Å; F36-F129 AromaticContact CD2-CE2 3.44Å; F36-F129 HydrophobicContact CD2-CE2 3.44Å; F36-F129 VanDerWaalsContact CD2-CE2 3.44Å; F36-F129 AromaticContact CD2-CZ 3.39Å; F36-F129 HydrophobicContact CD2-CZ 3.39Å; F36-F129 HydrophobicContact CE2-CE2 4.03Å; F36-F129 AromaticContact CE2-CZ 3.76Å; F36-F129 HydrophobicContact CE2-CZ 3.76Å; F36-F129 HydrophobicContact CG-CD2 4.49Å; F36-F129 AromaticContact CG-CE2 3.41Å; F36-F129 HydrophobicContact CG-CE2 3.41Å; F36-F129 VanDerWaalsContact CG-CE2 3.41Å; F36-F129 AromaticContact CG-CZ 3.9Å; F36-F129 HydrophobicContact CG-CZ 3.9Å
37R98.8Very high98Very high39 Ų3944.4 Ų44.415%0.14725%0.251CS..Hα-helixtrans-56.2-51.5178.1-168.7-163.867.673.24.6111.6P4 V6 L24 A33 E34 L39 C40 T41 E163P4-R37 HydrophobicContact CB-CG 4.38Å; V6-R37 HydrophobicContact CG1-CB 4.48Å; V6-R37 HydrophobicContact CG1-CG 4.09Å; L24-R37 HydrophobicContact CD1-CB 3.83Å; L24-R37 HydrophobicContact CD1-CG 4.47Å; A33-R37 WeakPolarHBondContact O-CB 3.41Å; A33-R37 PolarHBondContact O-N 3.47Å; E34-R37 PolarHBondContact O-N 3.44Å; E34-R37 IonicContact OE1-CZ 3.7Å; E34-R37 IonicContact OE1-NE 3.77Å; E34-R37 IonicContact OE1-NH2 3.72Å; E34-R37 PolarHBondContact OE1-NH2 3.16Å; E34-R37 IonicContact OE2-CZ 2.75Å; E34-R37 IonicContact OE2-NE 2.61Å; E34-R37 PolarHBondContact OE2-NE 2.96Å; E34-R37 IonicContact OE2-NH2 3.49Å; E34-R37 PolarHBondContact OE2-NH2 2.71Å; R37-L39 VanDerWaalsContact C-N 3.3Å; R37-L39 PolarHBondContact O-N 3.07Å; R37-C40 WeakPolarHBondContact O-CB 3.42Å; R37-C40 PolarHBondContact O-N 2.85Å; R37-C40 VanDerWaalsContact O-N 3.07Å; R37-T41 PolarHBondContact O-N 2.76Å; R37-E163 WeakPolarHBondContact CD-OE1 3.49Å; R37-E163 WeakPolarHBondContact CD-OE2 3.47Å; R37-E163 IonicContact CZ-OE2 3.06Å; R37-E163 IonicContact NE-OE2 3.8Å; R37-E163 IonicContact NH1-OE2 3.42Å; R37-E163 PolarHBondContact NH1-OE2 2.69Å
38V98.7Very high98.1Very high5 Ų539 Ų393%0.0322%0.222CC..Hα-helixtrans-66.1-33.1179.8174.80000112.1E34 F36 C40 T41 G42 K44 I78E34-V38 HydrophobicContact CG-CG2 4.37Å; E34-V38 WeakPolarHBondContact O-CG2 3.1Å; E34-V38 PolarHBondContact O-N 2.88Å; E34-V38 WeakPolarHBondContact OE1-CG2 3.3Å; F36-V38 PolarHBondContact O-N 3.46Å; V38-C40 VanDerWaalsContact C-N 3.31Å; V38-T41 PolarHBondContact O-N 2.67Å; V38-T41 PolarHBondContact O-OG1 2.77Å; V38-G42 PolarHBondContact O-N 3.07Å; V38-K44 HydrophobicContact CG1-CB 4.37Å; V38-K44 HydrophobicContact CG1-CG 3.51Å; V38-I78 HydrophobicContact CB-CD1 4.19Å; V38-I78 HydrophobicContact CB-CG2 3.87Å; V38-I78 HydrophobicContact CG1-CG2 3.61Å; V38-I78 HydrophobicContact CG2-CD1 4.07Å
39L98.8Very high98.1Very high1 Ų143.4 Ų43.41%0.00524%0.238CC..Hα-helixtrans-71-27173.6-70.9172.7000112.4N35 F36 R37 F46 G47 Y48 F67 I78N35-L39 WeakPolarHBondContact O-CB 3.43Å; N35-L39 WeakPolarHBondContact O-CG 3.47Å; N35-L39 PolarHBondContact O-N 3.02Å; N35-L39 VanDerWaalsContact O-N 3.11Å; F36-L39 PolarHBondContact O-N 3.49Å; R37-L39 VanDerWaalsContact C-N 3.3Å; R37-L39 PolarHBondContact O-N 3.07Å; L39-F46 HydrophobicContact CD2-CD2 3.68Å; L39-F46 HydrophobicContact CD2-CE2 3.66Å; L39-G47 CarbonylContact O-C 3.59Å; L39-G47 WeakPolarHBondContact O-CA 3.26Å; L39-Y48 HydrophobicContact CB-CD2 3.68Å; L39-Y48 HydrophobicContact CB-CE1 4.26Å; L39-Y48 HydrophobicContact CB-CE2 3.31Å; L39-Y48 HydrophobicContact CB-CG 4.31Å; L39-Y48 HydrophobicContact CD1-CE1 4.16Å; L39-Y48 HydrophobicContact CD1-CE2 4.18Å; L39-Y48 WeakPolarHBondContact CD1-OH 3.45Å; L39-Y48 HydrophobicContact CG-CE2 4.39Å; L39-Y48 PolarHBondContact O-N 2.86Å; L39-F67 HydrophobicContact CD1-CE1 4.38Å; L39-F67 HydrophobicContact CD2-CE1 3.69Å; L39-F67 HydrophobicContact CD2-CZ 3.99Å; L39-I78 HydrophobicContact CD2-CG2 4.33Å; L39-I78 HydrophobicContact CG-CG2 4.21Å
40C98.8Very high98.1Very high1 Ų145.5 Ų45.51%0.00726%0.26CS..Hα-helixtrans-70.9-45.6169.4-67.30000111.8V6 F8 F36 R37 V38 C161 G162V6-C40 HydrophobicContact CB-CB 4.11Å; V6-C40 HydrophobicContact CG1-CB 4.06Å; F8-C40 VanDerWaalsContact CE1-SG 3.51Å; F36-C40 VanDerWaalsContact CE1-SG 3.54Å; F36-C40 PolarHBondContact O-N 3.31Å; F36-C40 PolarHBondContact O-SG 3.24Å; F36-C40 VanDerWaalsContact O-SG 3.32Å; R37-C40 WeakPolarHBondContact O-CB 3.42Å; R37-C40 PolarHBondContact O-N 2.85Å; R37-C40 VanDerWaalsContact O-N 3.07Å; V38-C40 VanDerWaalsContact C-N 3.31Å; C40-C161 CarbonylContact O-C 3.52Å; C40-C161 VanDerWaalsContact O-C 3.3Å; C40-C161 VanDerWaalsContact O-O 3.13Å; C40-C161 PolarHBondContact O-SG 3.44Å; C40-G162 PolarHBondContact O-N 2.91Å
41T98.5Very high98.1Very high41 Ų4142.3 Ų42.325%0.25224%0.239SC..Hα-helixtrans-72-31.6-179.662.80000112.7R37 V38 D43 E163R37-T41 PolarHBondContact O-N 2.76Å; V38-T41 PolarHBondContact O-N 2.67Å; V38-T41 PolarHBondContact O-OG1 2.77Å; T41-D43 VanDerWaalsContact C-N 3.29Å; T41-D43 WeakPolarHBondContact CB-OD2 3.34Å; T41-D43 PolarHBondContact OG1-N 2.93Å; T41-D43 PolarHBondContact OG1-OD1 3Å; T41-D43 PolarHBondContact OG1-OD2 2.9Å; T41-E163 HydrophobicContact CG2-CB 3.87Å
42G96.9Very high98Very high26 Ų2636.6 Ų36.627%0.26822%0.216SC..THydrogen-bonded Turntrans76.414.4-17600000113.7V38 K44 G45V38-G42 PolarHBondContact O-N 3.07Å; G42-K44 PolarHBondContact O-N 3.32Å; G42-G45 PolarHBondContact O-N 2.92Å
43D93.9Very high98Very high114 Ų11436.8 Ų36.861%0.6122%0.217SC*.THydrogen-bonded Turntrans-57.9-19.9-174.5-65-30.9000113.9T41 G45T41-D43 VanDerWaalsContact C-N 3.29Å; T41-D43 WeakPolarHBondContact CB-OD2 3.34Å; T41-D43 PolarHBondContact OG1-N 2.93Å; T41-D43 PolarHBondContact OG1-OD1 3Å; T41-D43 PolarHBondContact OG1-OD2 2.9Å; D43-G45 VanDerWaalsContact C-N 3.34Å
44K93.9Very high98Very high132 Ų13238.4 Ų38.457%0.57423%0.225SC*.THydrogen-bonded Turntrans-90.67.6176.9-63.4-70.2-178.2-1790113.6V38 G42 F46 I78V38-K44 HydrophobicContact CG1-CB 4.37Å; V38-K44 HydrophobicContact CG1-CG 3.51Å; G42-K44 PolarHBondContact O-N 3.32Å; K44-F46 VanDerWaalsContact C-N 3.29Å; K44-F46 HydrophobicContact CB-CD1 4.1Å; K44-F46 HydrophobicContact CB-CE1 3.62Å; K44-F46 HydrophobicContact CB-CZ 3.89Å; K44-F46 VanDerWaalsContact O-CD1 3.25Å; K44-F46 WeakPolarHBondContact O-CD1 3.22Å; K44-F46 WeakPolarHBondContact O-CE1 3.34Å; K44-I78 HydrophobicContact CG-CG2 4.44Å
45G96.9Very high98Very high77 Ų7739.3 Ų39.379%0.79423%0.225SC*.SBendtrans78.59.2-177.800000114.3G42 D43G42-G45 PolarHBondContact O-N 2.92Å; D43-G45 VanDerWaalsContact C-N 3.34Å
46F98.1Very high98Very high54 Ų5439.3 Ų39.324%0.23723%0.225CC..  trans-149.2153.3173.258.5-91.3000109.2L39 K44 F67 K76L39-F46 HydrophobicContact CD2-CD2 3.68Å; L39-F46 HydrophobicContact CD2-CE2 3.66Å; K44-F46 VanDerWaalsContact C-N 3.29Å; K44-F46 HydrophobicContact CB-CD1 4.1Å; K44-F46 HydrophobicContact CB-CE1 3.62Å; K44-F46 HydrophobicContact CB-CZ 3.89Å; K44-F46 VanDerWaalsContact O-CD1 3.25Å; K44-F46 WeakPolarHBondContact O-CD1 3.22Å; K44-F46 WeakPolarHBondContact O-CE1 3.34Å; F46-F67 HydrophobicContact CB-CE2 4.38Å; F46-F67 HydrophobicContact CD2-CE2 4.02Å; F46-F67 AromaticContact CD2-CZ 3.68Å; F46-F67 HydrophobicContact CD2-CZ 3.68Å; F46-F67 HydrophobicContact CE2-CZ 4.28Å; F46-K76 HydrophobicContact CE2-CG 4.29Å
47G98.4Very high98Very high14 Ų1440.4 Ų40.414%0.14423%0.231CC..  trans176.2-166.1-174.800000113.4L39L39-G47 CarbonylContact O-C 3.59Å; L39-G47 WeakPolarHBondContact O-CA 3.26Å
48Y98.9Very high98Very high0 Ų041.6 Ų41.60%024%0.243CC..SBendtrans-80.7-19.2-173.5-64.9-50000114.7F8 F36 L39 G50 S51 F67 S110 F112F8-Y48 AromaticContact CE1-CD2 3.93Å; F8-Y48 HydrophobicContact CE1-CD2 3.93Å; F8-Y48 HydrophobicContact CE1-CG 4.34Å; F8-Y48 AromaticContact CZ-CD2 3.9Å; F8-Y48 HydrophobicContact CZ-CD2 3.9Å; F8-Y48 HydrophobicContact CZ-CE2 4.4Å; F8-Y48 HydrophobicContact CZ-CG 4.35Å; F36-Y48 HydrophobicContact CD1-CE2 4.42Å; F36-Y48 AromaticContact CD2-CE2 3.59Å; F36-Y48 HydrophobicContact CD2-CE2 3.59Å; F36-Y48 AromaticContact CD2-CZ 3.78Å; F36-Y48 VanDerWaalsContact CD2-OH 3.24Å; F36-Y48 WeakPolarHBondContact CD2-OH 3.03Å; F36-Y48 HydrophobicContact CE1-CE2 4.45Å; F36-Y48 AromaticContact CE2-CE2 3.61Å; F36-Y48 HydrophobicContact CE2-CE2 3.61Å; F36-Y48 AromaticContact CE2-CZ 3.84Å; F36-Y48 HydrophobicContact CG-CE2 4.04Å; F36-Y48 HydrophobicContact CZ-CE2 4.08Å; L39-Y48 HydrophobicContact CB-CD2 3.68Å; L39-Y48 HydrophobicContact CB-CE1 4.26Å; L39-Y48 HydrophobicContact CB-CE2 3.31Å; L39-Y48 HydrophobicContact CB-CG 4.31Å; L39-Y48 HydrophobicContact CD1-CE1 4.16Å; L39-Y48 HydrophobicContact CD1-CE2 4.18Å; L39-Y48 WeakPolarHBondContact CD1-OH 3.45Å; L39-Y48 HydrophobicContact CG-CE2 4.39Å; L39-Y48 PolarHBondContact O-N 2.86Å; Y48-G50 PolarHBondContact O-N 3.39Å; Y48-S51 VanDerWaalsContact O-CB 3.26Å; Y48-S51 WeakPolarHBondContact O-CB 3.3Å; Y48-S51 PolarHBondContact O-N 3.43Å; Y48-S51 PolarHBondContact O-OG 2.92Å; Y48-F67 HydrophobicContact CD1-CD1 4.2Å; Y48-F67 HydrophobicContact CE1-CD1 4.34Å; Y48-S110 VanDerWaalsContact CE1-O 3.28Å; Y48-S110 WeakPolarHBondContact CE1-O 3.15Å; Y48-S110 PolarHBondContact OH-O 2.91Å; Y48-F112 HydrophobicContact CD1-CE1 4.19Å; Y48-F112 HydrophobicContact CE1-CD1 4.06Å; Y48-F112 AromaticContact CE1-CE1 3.91Å; Y48-F112 HydrophobicContact CE1-CE1 3.91Å
49K98.8Very high98Very high133 Ų13343.7 Ų43.758%0.57827%0.266SS*.THydrogen-bonded Turntrans-55.4124.4179.9-174.4169.9-174.3151.40111.3S51 D160 C161K49-S51 VanDerWaalsContact C-N 3.28Å; K49-S51 PolarHBondContact O-N 2.96Å; K49-D160 WeakPolarHBondContact CD-OD1 3.41Å; K49-D160 VanDerWaalsContact CE-OD1 3.22Å; K49-D160 WeakPolarHBondContact CE-OD1 3.35Å; K49-D160 IonicContact NZ-OD1 3.32Å; K49-D160 PolarHBondContact NZ-OD1 3.42Å; K49-D160 IonicContact NZ-OD2 3.68Å; K49-C161 PolarHBondContact N-SG 2.84Å
50G98.4Very high97.9Very high44 Ų4445.6 Ų45.645%0.45427%0.274SS..THydrogen-bonded Turntrans81.9-7.8-177.100000115.3Y48 I158Y48-G50 PolarHBondContact O-N 3.39Å; G50-I158 WeakPolarHBondContact CA-O 3.49Å; G50-I158 PolarHBondContact N-O 2.79Å
51S98.7Very high97.9Very high1 Ų145.7 Ų45.71%0.00728%0.275CS..  trans-77.2158.3176.476.90000112Y48 K49 V157 I158Y48-S51 VanDerWaalsContact O-CB 3.26Å; Y48-S51 WeakPolarHBondContact O-CB 3.3Å; Y48-S51 PolarHBondContact O-N 3.43Å; Y48-S51 PolarHBondContact O-OG 2.92Å; K49-S51 VanDerWaalsContact C-N 3.28Å; K49-S51 PolarHBondContact O-N 2.96Å; S51-V157 WeakPolarHBondContact O-CG1 3.43Å; S51-I158 PolarHBondContact O-N 3.44Å
52S98.4Very high98Very high14 Ų1443.7 Ų43.710%0.09826%0.263CS..BIsolated β-bridgetrans-111.8154.3-175.358.40000113.3H54 V156S52-H54 PolarHBondContact O-N 2.89Å; S52-V156 CarbonylContact C-O 3.57Å; S52-V156 VanDerWaalsContact CA-O 3.22Å; S52-V156 WeakPolarHBondContact CA-O 3.14Å; S52-V156 WeakPolarHBondContact CB-O 3.45Å
53F98.8Very high98Very high4 Ų443.8 Ų43.82%0.01826%0.256CS..  trans-75.999.6158.7-68.9-97.6000108.1I10 I56 C62 Q63 F112 I114 M142 V156 I158I10-F53 HydrophobicContact CD1-CE2 3.84Å; F53-I56 HydrophobicContact CB-CD1 4Å; F53-I56 HydrophobicContact CB-CG1 4.18Å; F53-C62 HydrophobicContact CD1-CB 3.86Å; F53-C62 HydrophobicContact CE1-CB 4.19Å; F53-Q63 CarbonylContact C-O 3.47Å; F53-Q63 WeakPolarHBondContact CA-O 2.87Å; F53-F112 AromaticContact CE1-CE2 3.75Å; F53-F112 HydrophobicContact CE1-CE2 3.75Å; F53-F112 AromaticContact CE1-CZ 3.99Å; F53-F112 HydrophobicContact CE1-CZ 3.99Å; F53-F112 AromaticContact CZ-CE2 3.96Å; F53-F112 HydrophobicContact CZ-CE2 3.96Å; F53-F112 AromaticContact CZ-CZ 3.88Å; F53-F112 HydrophobicContact CZ-CZ 3.88Å; F53-I114 HydrophobicContact CE1-CD1 4.29Å; F53-I114 HydrophobicContact CZ-CD1 4.35Å; F53-M142 HydrophobicContact CD1-CE 3.67Å; F53-M142 HydrophobicContact CD2-CE 3.6Å; F53-M142 HydrophobicContact CE1-CE 3.57Å; F53-M142 HydrophobicContact CE2-CE 3.49Å; F53-M142 VanDerWaalsContact CE2-CE 3.49Å; F53-M142 HydrophobicContact CG-CE 3.69Å; F53-M142 HydrophobicContact CZ-CE 3.48Å; F53-M142 VanDerWaalsContact CZ-CE 3.48Å; F53-V156 HydrophobicContact CB-CB 4.15Å; F53-V156 HydrophobicContact CB-CG1 4.18Å; F53-V156 HydrophobicContact CD2-CG1 3.8Å; F53-V156 HydrophobicContact CG-CG1 4.25Å; F53-V156 PolarHBondContact N-O 3.42Å; F53-I158 HydrophobicContact CD2-CG1 4.41Å; F53-I158 HydrophobicContact CE2-CD1 4.05Å; F53-I158 HydrophobicContact CE2-CG1 3.69Å; F53-I158 HydrophobicContact CZ-CD1 4.43Å; F53-I158 HydrophobicContact CZ-CG1 4.46Å
54H98.6Very high98.3Very high35 Ų3538.4 Ų38.416%0.16223%0.227CC..  trans-84.1-17.2-171.960.7-91.9000112.6S52 Q63 H70 G72 Q111S52-H54 PolarHBondContact O-N 2.89Å; H54-Q63 PolarHBondContact N-O 3.17Å; H54-Q63 VanDerWaalsContact N-O 3.1Å; H54-H70 WeakPolarHBondContact CB-O 3.19Å; H54-G72 VanDerWaalsContact NE2-CA 3.32Å; H54-G72 WeakPolarHBondContact NE2-CA 3.2Å; H54-Q111 PolarHBondContact CE1-OE1 3.46Å
55R98.8Very high98.5Very high90 Ų9032.1 Ų32.134%0.3420%0.2SC..EExtended strand (participates in β ladder)trans-141.2116.3-179.2-171.7179.5175.9-108.54.7111.1M61 Q63 G150R55-M61 HydrophobicContact CG-CE 4.18Å; R55-Q63 HydrophobicContact CB-CB 4.24Å; R55-Q63 PolarHBondContact N-O 3Å; R55-Q63 WeakPolarHBondContact O-CA 3.31Å; R55-Q63 WeakPolarHBondContact O-CB 3.3Å; R55-Q63 PolarHBondContact O-N 2.83Å; R55-G150 CarbonylContact C-O 3.58Å; R55-G150 VanDerWaalsContact CA-O 3.31Å; R55-G150 WeakPolarHBondContact CA-O 3.31Å
56I98.8Very high98.6Very high0 Ų028.4 Ų28.40%016%0.162CC..EExtended strand (participates in β ladder)trans-128.6122178.6-60.8176.7000109F53 C62 M142 G146 S147 G150 V156F53-I56 HydrophobicContact CB-CD1 4Å; F53-I56 HydrophobicContact CB-CG1 4.18Å; I56-C62 HydrophobicContact CG1-CB 4.16Å; I56-M142 HydrophobicContact CD1-CB 4.4Å; I56-G146 WeakPolarHBondContact O-CA 3.32Å; I56-S147 PolarHBondContact O-N 3.24Å; I56-S147 VanDerWaalsContact O-N 3.16Å; I56-G150 PolarHBondContact N-O 3.4Å; I56-G150 CarbonylContact O-C 3.56Å; I56-G150 VanDerWaalsContact O-CA 3.31Å; I56-G150 WeakPolarHBondContact O-CA 3.49Å; I56-V156 HydrophobicContact CD1-CB 4.26Å; I56-V156 HydrophobicContact CD1-CG2 3.88Å
57I98.8Very high98.6Very high24 Ų2427.2 Ų27.212%0.12316%0.156CC..EExtended strand (participates in β ladder)trans-119.4113.8178.6-62.9179.1000108.5F60 M61I57-F60 HydrophobicContact CB-CB 4.03Å; I57-F60 HydrophobicContact CB-CD1 4.09Å; I57-F60 HydrophobicContact CD1-CD1 4.08Å; I57-F60 HydrophobicContact CG2-CB 3.82Å; I57-F60 HydrophobicContact CG2-CD1 4.16Å; I57-F60 PolarHBondContact O-N 2.91Å; I57-F60 VanDerWaalsContact O-N 3.1Å; I57-M61 HydrophobicContact CB-CE 3.95Å; I57-M61 HydrophobicContact CD1-CE 4.04Å; I57-M61 HydrophobicContact CG1-CE 3.83Å; I57-M61 PolarHBondContact N-O 2.91Å; I57-M61 PolarHBondContact O-N 2.92Å; I57-M61 VanDerWaalsContact O-N 3.1Å
58P98.5Very high98.6Very high63 Ų6329.5 Ų29.541%0.40917%0.168SC..THydrogen-bonded Turntrans-58138.8175.6-23.633.6000112.5F60 E143P58-F60 PolarHBondContact O-N 3.28Å; P58-E143 WeakPolarHBondContact CA-OE1 3.43Å; P58-E143 HydrophobicContact CB-CG 4.16Å
59G97.6Very high98.5Very high49 Ų4933.3 Ų33.351%0.50519%0.188SC..THydrogen-bonded Turntrans72.812.2-17400000114A117 E143G59-A117 WeakPolarHBondContact O-CB 3.46Å; G59-E143 PolarHBondContact N-OE1 2.81Å
60F98.4Very high98.5Very high42 Ų4231.4 Ų31.418%0.18418%0.181CC..THydrogen-bonded Turntrans-135.9-77.6-179.2-177-158.5000111.9I57 P58 T116 T119 W121 L122I57-F60 HydrophobicContact CB-CB 4.03Å; I57-F60 HydrophobicContact CB-CD1 4.09Å; I57-F60 HydrophobicContact CD1-CD1 4.08Å; I57-F60 HydrophobicContact CG2-CB 3.82Å; I57-F60 HydrophobicContact CG2-CD1 4.16Å; I57-F60 PolarHBondContact O-N 2.91Å; I57-F60 VanDerWaalsContact O-N 3.1Å; P58-F60 PolarHBondContact O-N 3.28Å; F60-T116 VanDerWaalsContact C-OG1 3.26Å; F60-T116 PolarHBondContact N-OG1 3.01Å; F60-T116 PolarHBondContact O-N 2.61Å; F60-T116 PolarHBondContact O-OG1 3.18Å; F60-T119 HydrophobicContact CD2-CG2 3.6Å; F60-T119 HydrophobicContact CE2-CG2 3.79Å; F60-W121 HydrophobicContact CD2-CH2 4.46Å; F60-W121 AromaticContact CD2-CZ2 3.72Å; F60-W121 HydrophobicContact CD2-CZ2 3.72Å; F60-W121 AromaticContact CE2-CZ2 3.63Å; F60-W121 HydrophobicContact CE2-CZ2 3.63Å; F60-W121 HydrophobicContact CZ-CZ2 4.43Å; F60-L122 HydrophobicContact CE2-CD1 3.94Å; F60-L122 HydrophobicContact CZ-CD1 4.29Å
61M98.6Very high98.4Very high2 Ų233.9 Ų33.91%0.0118%0.184CC..EExtended strand (participates in β ladder)trans-166.8164.7-172.66079.1-125.100114.3R55 I57 Q63 F113 I114 T116R55-M61 HydrophobicContact CG-CE 4.18Å; I57-M61 HydrophobicContact CB-CE 3.95Å; I57-M61 HydrophobicContact CD1-CE 4.04Å; I57-M61 HydrophobicContact CG1-CE 3.83Å; I57-M61 PolarHBondContact N-O 2.91Å; I57-M61 PolarHBondContact O-N 2.92Å; I57-M61 VanDerWaalsContact O-N 3.1Å; M61-Q63 HydrophobicContact CE-CB 4.29Å; M61-Q63 HydrophobicContact SD-CB 3.5Å; M61-Q63 VanDerWaalsContact SD-CB 3.5Å; M61-F113 HydrophobicContact CB-CB 4.12Å; M61-F113 HydrophobicContact CB-CD2 4Å; M61-F113 HydrophobicContact CB-CG 4.42Å; M61-F113 HydrophobicContact CG-CB 4.19Å; M61-F113 HydrophobicContact CG-CD2 4.32Å; M61-F113 HydrophobicContact CG-CG 4.43Å; M61-F113 HydrophobicContact SD-CB 3.9Å; M61-I114 CarbonylContact C-O 3.56Å; M61-I114 VanDerWaalsContact CA-O 3.25Å; M61-I114 WeakPolarHBondContact CA-O 3.31Å; M61-I114 WeakPolarHBondContact CB-O 3.3Å; M61-T116 PolarHBondContact N-OG1 3.13Å
62C98.9Very high98.3Very high0 Ų035.1 Ų35.10%020%0.197CC..EExtended strand (participates in β ladder)trans-111.7113.1166.6-590000109.7F53 I56 F113 I114 M142F53-C62 HydrophobicContact CD1-CB 3.86Å; F53-C62 HydrophobicContact CE1-CB 4.19Å; I56-C62 HydrophobicContact CG1-CB 4.16Å; C62-F113 CarbonylContact O-C 3.56Å; C62-F113 VanDerWaalsContact O-CA 3.23Å; C62-F113 WeakPolarHBondContact O-CA 3.2Å; C62-I114 PolarHBondContact N-O 3.48Å; C62-I114 PolarHBondContact O-N 2.84Å; C62-M142 HydrophobicContact CB-CE 4.1Å
63Q98.9Very high98.3Very high28 Ų2839.4 Ų39.413%0.13122%0.223CC..EExtended strand (participates in β ladder)trans-102.9132.8-178.2177.9178.6-2.200112F53 H54 R55 M61 Q111 F112 F113F53-Q63 CarbonylContact C-O 3.47Å; F53-Q63 WeakPolarHBondContact CA-O 2.87Å; H54-Q63 PolarHBondContact N-O 3.17Å; H54-Q63 VanDerWaalsContact N-O 3.1Å; R55-Q63 HydrophobicContact CB-CB 4.24Å; R55-Q63 PolarHBondContact N-O 3Å; R55-Q63 WeakPolarHBondContact O-CA 3.31Å; R55-Q63 WeakPolarHBondContact O-CB 3.3Å; R55-Q63 PolarHBondContact O-N 2.83Å; M61-Q63 HydrophobicContact CE-CB 4.29Å; M61-Q63 HydrophobicContact SD-CB 3.5Å; M61-Q63 VanDerWaalsContact SD-CB 3.5Å; Q63-Q111 VanDerWaalsContact NE2-OE1 3.12Å; Q63-F112 WeakPolarHBondContact CA-O 3.44Å; Q63-F113 HydrophobicContact CB-CB 4.14Å
64G98.8Very high98.2Very high0 Ų040 Ų400%023%0.23CC..EExtended strand (participates in β ladder)trans-145.1-162.3-178.700000112D66 Q111 F112G64-D66 PolarHBondContact O-N 2.83Å; G64-Q111 VanDerWaalsContact O-CA 3.29Å; G64-Q111 WeakPolarHBondContact O-CA 3.21Å; G64-F112 PolarHBondContact N-O 3.21Å; G64-F112 PolarHBondContact O-N 3.45Å; G64-F112 VanDerWaalsContact O-N 3.12Å
65G98.4Very high98.2Very high0 Ų039.2 Ų39.20%023%0.231CC..  trans83.43.117400000116F67 S110G65-F67 PolarHBondContact O-N 3.41Å; G65-S110 CarbonylContact O-C 3.57Å; G65-S110 WeakPolarHBondContact O-CB 3.43Å; G65-S110 PolarHBondContact O-OG 3.16Å
66D98.6Very high98.2Very high0 Ų038.4 Ų38.40%023%0.23CC..  trans-83.787.3164.2-175.5-0.8000109.1G64 T68 N69 H70 N71 G72 T73 G74 G75 Q111G64-D66 PolarHBondContact O-N 2.83Å; D66-T68 PolarHBondContact OD1-N 3.15Å; D66-T68 PolarHBondContact OD1-OG1 3.38Å; D66-N69 PolarHBondContact OD1-N 3Å; D66-H70 WeakPolarHBondContact O-CA 3.25Å; D66-H70 PolarHBondContact O-N 2.8Å; D66-H70 PolarHBondContact O-ND1 3.32Å; D66-H70 VanDerWaalsContact O-ND1 3.15Å; D66-H70 PolarHBondContact OD1-N 3.47Å; D66-H70 PolarHBondContact OD2-N 3.44Å; D66-N71 PolarHBondContact OD2-N 3.21Å; D66-N71 PolarHBondContact OD2-OD1 2.94Å; D66-G72 WeakPolarHBondContact OD2-CA 3.18Å; D66-G72 PolarHBondContact OD2-N 3.11Å; D66-T73 PolarHBondContact OD2-N 3.4Å; D66-G74 VanDerWaalsContact OD1-CA 3.31Å; D66-G74 WeakPolarHBondContact OD1-CA 3.48Å; D66-G74 PolarHBondContact OD2-N 3.23Å; D66-G74 VanDerWaalsContact OD2-N 3.15Å; D66-G75 PolarHBondContact OD1-N 3.2Å; D66-Q111 HydrophobicContact CB-CG 3.98Å
67F98.3Very high98.1Very high28 Ų2838.5 Ų38.512%0.12323%0.231CC..  trans-90.82.1178.559.6-109000113.4L39 F46 Y48 G65 K76 S110L39-F67 HydrophobicContact CD1-CE1 4.38Å; L39-F67 HydrophobicContact CD2-CE1 3.69Å; L39-F67 HydrophobicContact CD2-CZ 3.99Å; F46-F67 HydrophobicContact CB-CE2 4.38Å; F46-F67 HydrophobicContact CD2-CE2 4.02Å; F46-F67 AromaticContact CD2-CZ 3.68Å; F46-F67 HydrophobicContact CD2-CZ 3.68Å; F46-F67 HydrophobicContact CE2-CZ 4.28Å; Y48-F67 HydrophobicContact CD1-CD1 4.2Å; Y48-F67 HydrophobicContact CE1-CD1 4.34Å; G65-F67 PolarHBondContact O-N 3.41Å; F67-K76 HydrophobicContact CE2-CG 3.89Å; F67-K76 HydrophobicContact CZ-CG 3.69Å; F67-K76 WeakPolarHBondContact CZ-O 3.44Å; F67-S110 VanDerWaalsContact CE1-OG 3.3Å; F67-S110 WeakPolarHBondContact CE1-OG 3.34Å
68T97.8Very high98.1Very high63 Ų6339 Ų3939%0.38723%0.234SC..SBendtrans-105.2-46.617968.70000111.8D66 G74 G75D66-T68 PolarHBondContact OD1-N 3.15Å; D66-T68 PolarHBondContact OD1-OG1 3.38Å; T68-G74 VanDerWaalsContact OG1-CA 3.3Å; T68-G74 WeakPolarHBondContact OG1-CA 3.35Å; T68-G75 PolarHBondContact OG1-N 3.07Å
69N98.1Very high98.1Very high80 Ų8041.1 Ų41.143%0.42823%0.234SC..SBendtrans-113-15-175-61.35.3000112.2D66 N71 T73D66-N69 PolarHBondContact OD1-N 3Å; N69-N71 WeakPolarHBondContact CB-OD1 3.44Å; N69-N71 PolarHBondContact O-N 2.89Å; N69-N71 VanDerWaalsContact O-N 3.13Å; N69-T73 PolarHBondContact ND2-OG1 3.2Å
70H97.7Very high98.1Very high92 Ų9240.4 Ų40.443%0.42623%0.227SC..SBendtrans56.425.5177.1-53.4-72.5000114.9H54 D66H54-H70 WeakPolarHBondContact CB-O 3.19Å; D66-H70 WeakPolarHBondContact O-CA 3.25Å; D66-H70 PolarHBondContact O-N 2.8Å; D66-H70 PolarHBondContact O-ND1 3.32Å; D66-H70 VanDerWaalsContact O-ND1 3.15Å; D66-H70 PolarHBondContact OD1-N 3.47Å; D66-H70 PolarHBondContact OD2-N 3.44Å
71N97.5Very high97.9Very high97 Ų9744.7 Ų44.752%0.51925%0.252SS..SBendtrans-142.63-172.766.914.9000114.5D66 N69 T73D66-N71 PolarHBondContact OD2-N 3.21Å; D66-N71 PolarHBondContact OD2-OD1 2.94Å; N69-N71 WeakPolarHBondContact CB-OD1 3.44Å; N69-N71 PolarHBondContact O-N 2.89Å; N69-N71 VanDerWaalsContact O-N 3.13Å; N71-T73 WeakPolarHBondContact OD1-CB 3.3Å; N71-T73 WeakPolarHBondContact OD1-CG2 3.34Å; N71-T73 PolarHBondContact OD1-N 3.42Å; N71-T73 PolarHBondContact OD1-OG1 3.2Å
72G97Very high97.9Very high27 Ų2750.6 Ų50.628%0.27828%0.277SS..SBendtrans95.6-2.3178.900000114.3H54 D66 Q111H54-G72 VanDerWaalsContact NE2-CA 3.32Å; H54-G72 WeakPolarHBondContact NE2-CA 3.2Å; D66-G72 WeakPolarHBondContact OD2-CA 3.18Å; D66-G72 PolarHBondContact OD2-N 3.11Å; G72-Q111 PolarHBondContact O-NE2 3.34Å
73T97.6Very high97.8Very high104 Ų10451.2 Ų51.264%0.63828%0.28SS*.SBendtrans-96.3-12179.165.50000113.6D66 N69 N71D66-T73 PolarHBondContact OD2-N 3.4Å; N69-T73 PolarHBondContact ND2-OG1 3.2Å; N71-T73 WeakPolarHBondContact OD1-CB 3.3Å; N71-T73 WeakPolarHBondContact OD1-CG2 3.34Å; N71-T73 PolarHBondContact OD1-N 3.42Å; N71-T73 PolarHBondContact OD1-OG1 3.2Å
74G97.4Very high97.8Very high17 Ų1753.8 Ų53.818%0.17530%0.3CS..  trans-110.3-153.8-174.200000114.3D66 T68 Q111D66-G74 VanDerWaalsContact OD1-CA 3.31Å; D66-G74 WeakPolarHBondContact OD1-CA 3.48Å; D66-G74 PolarHBondContact OD2-N 3.23Å; D66-G74 VanDerWaalsContact OD2-N 3.15Å; T68-G74 VanDerWaalsContact OG1-CA 3.3Å; T68-G74 WeakPolarHBondContact OG1-CA 3.35Å; G74-Q111 PolarHBondContact O-NE2 2.74Å
75G97.7Very high97.8Very high18 Ų1855.1 Ų55.119%0.18631%0.306CS..  trans93.1155.6-175.500000113.4D66 T68 S110D66-G75 PolarHBondContact OD1-N 3.2Å; T68-G75 PolarHBondContact OG1-N 3.07Å; G75-S110 WeakPolarHBondContact CA-OG 3.22Å
76K98.3Very high97.8Very high72 Ų7257.6 Ų57.631%0.31332%0.318SS..  trans-152.9148.117663.2178.2-175.9177.90110.3F46 F67 S110F46-K76 HydrophobicContact CE2-CG 4.29Å; F67-K76 HydrophobicContact CE2-CG 3.89Å; F67-K76 HydrophobicContact CZ-CG 3.69Å; F67-K76 WeakPolarHBondContact CZ-O 3.44Å; K76-S110 PolarHBondContact N-OG 2.65Å; K76-S110 VanDerWaalsContact N-OG 3.16Å; K76-S110 VanDerWaalsContact O-CB 3.31Å; K76-S110 WeakPolarHBondContact O-CB 3.24Å
77S98.5Very high97.8Very high2 Ų259.8 Ų59.81%0.01433%0.33CS..BIsolated β-bridgetrans-83.7170.6174.975.30000111.6N35 Y79 G80N35-S77 WeakPolarHBondContact OD1-CA 3.28Å; N35-S77 WeakPolarHBondContact OD1-CB 3.34Å; S77-Y79 PolarHBondContact O-N 3.4Å; S77-Y79 PolarHBondContact OG-N 3.1Å; S77-Y79 VanDerWaalsContact OG-N 3.09Å; S77-G80 CarbonylContact C-O 3.58Å; S77-G80 WeakPolarHBondContact CA-O 3.49Å; S77-G80 WeakPolarHBondContact CB-O 3.34Å; S77-G80 PolarHBondContact N-O 2.85Å; S77-G80 PolarHBondContact O-N 3.49Å; S77-G80 VanDerWaalsContact O-O 3.11Å; S77-G80 PolarHBondContact OG-N 2.92Å; S77-G80 PolarHBondContact OG-O 3.1Å
78I98.6Very high97.9Very high36 Ų3661.6 Ų61.619%0.18534%0.338CS..THydrogen-bonded Turntrans-68-13.7169.568.1169.7000113.1E34 N35 V38 L39 K44E34-I78 HydrophobicContact CG-CD1 4.12Å; N35-I78 HydrophobicContact CB-CG1 4.23Å; N35-I78 PolarHBondContact OD1-N 2.95Å; V38-I78 HydrophobicContact CB-CD1 4.19Å; V38-I78 HydrophobicContact CB-CG2 3.87Å; V38-I78 HydrophobicContact CG1-CG2 3.61Å; V38-I78 HydrophobicContact CG2-CD1 4.07Å; L39-I78 HydrophobicContact CD2-CG2 4.33Å; L39-I78 HydrophobicContact CG-CG2 4.21Å; K44-I78 HydrophobicContact CG-CG2 4.44Å
79Y98.3Very high97.9Very high106 Ų10663.2 Ų63.242%0.41635%0.348SS..THydrogen-bonded Turntrans-97.40-179.1-46.6-61.8000113.1K31 N35 S77 F83K31-Y79 WeakPolarHBondContact CA-OH 3.27Å; K31-Y79 HydrophobicContact CB-CE2 4.42Å; K31-Y79 WeakPolarHBondContact O-CE2 3.31Å; K31-Y79 PolarHBondContact O-OH 2.79Å; N35-Y79 HydrophobicContact CB-CE2 3.81Å; S77-Y79 PolarHBondContact O-N 3.4Å; S77-Y79 PolarHBondContact OG-N 3.1Å; S77-Y79 VanDerWaalsContact OG-N 3.09Å; Y79-F83 HydrophobicContact CD2-CB 4.05Å; Y79-F83 HydrophobicContact CD2-CD1 4.15Å; Y79-F83 HydrophobicContact CD2-CD2 4.46Å; Y79-F83 AromaticContact CD2-CG 3.99Å; Y79-F83 HydrophobicContact CD2-CG 3.99Å
80G96.9Very high97.9Very high35 Ų3561.6 Ų61.636%0.36134%0.339SS..BIsolated β-bridgetrans123.5-164.3-172.300000112.1S77 K82S77-G80 CarbonylContact C-O 3.58Å; S77-G80 WeakPolarHBondContact CA-O 3.49Å; S77-G80 WeakPolarHBondContact CB-O 3.34Å; S77-G80 PolarHBondContact N-O 2.85Å; S77-G80 PolarHBondContact O-N 3.49Å; S77-G80 VanDerWaalsContact O-O 3.11Å; S77-G80 PolarHBondContact OG-N 2.92Å; S77-G80 PolarHBondContact OG-O 3.1Å; G80-K82 VanDerWaalsContact C-N 3.31Å; G80-K82 PolarHBondContact O-N 2.99Å
81N95.2Very high97.9Very high131 Ų13162 Ų6270%0.70134%0.339SS*.SBendtrans-62.6-37.4-174.9-69.6-16.1000112.9
82K96.7Very high98Very high126 Ų12657.5 Ų57.555%0.54832%0.315SS..  trans-143.5154.4-177.9-64.4179176.3-174.40111.4G80 T107 N108G80-K82 VanDerWaalsContact C-N 3.31Å; G80-K82 PolarHBondContact O-N 2.99Å; K82-T107 HydrophobicContact CD-CG2 3.92Å; K82-N108 CarbonylContact C-O 3.39Å; K82-N108 WeakPolarHBondContact CA-O 3.5Å
83F98.6Very high97.8Very high13 Ų1362.1 Ų62.16%0.05734%0.338CS..BIsolated β-bridgetrans-137.4158.1168.671.7-81.7000112.4T32 N35 Y79 M100 N106 N108 G109T32-F83 HydrophobicContact CG2-CE2 4.39Å; T32-F83 HydrophobicContact CG2-CZ 4.2Å; N35-F83 HydrophobicContact CB-CE1 4.47Å; N35-F83 HydrophobicContact CB-CZ 4.44Å; Y79-F83 HydrophobicContact CD2-CB 4.05Å; Y79-F83 HydrophobicContact CD2-CD1 4.15Å; Y79-F83 HydrophobicContact CD2-CD2 4.46Å; Y79-F83 AromaticContact CD2-CG 3.99Å; Y79-F83 HydrophobicContact CD2-CG 3.99Å; F83-M100 HydrophobicContact CE1-CE 4.13Å; F83-M100 HydrophobicContact CZ-CE 4.13Å; F83-N106 CarbonylContact O-C 3.47Å; F83-N108 HydrophobicContact CD1-CB 3.71Å; F83-N108 WeakPolarHBondContact CD1-O 3.32Å; F83-N108 HydrophobicContact CD2-CB 4.11Å; F83-N108 HydrophobicContact CE1-CB 3.38Å; F83-N108 HydrophobicContact CE2-CB 3.8Å; F83-N108 HydrophobicContact CG-CB 4.07Å; F83-N108 HydrophobicContact CZ-CB 3.44Å; F83-N108 VanDerWaalsContact CZ-CB 3.44Å; F83-N108 PolarHBondContact N-O 3.1Å; F83-N108 WeakPolarHBondContact O-CB 3.31Å; F83-N108 PolarHBondContact O-N 3.45Å; F83-N108 VanDerWaalsContact O-N 3.16Å; F83-N108 PolarHBondContact O-ND2 3.14Å; F83-G109 WeakPolarHBondContact CE1-O 3.41Å
84P98.7Very high97.6Very high83 Ų8357.6 Ų57.654%0.53931%0.312SS..  trans-63.2162.5-177-24.436.1000114.8E86 N106 N108P84-E86 PolarHBondContact O-N 3.3Å; P84-N106 WeakPolarHBondContact CA-OD1 3.2Å; P84-N106 HydrophobicContact CB-CB 4.38Å; P84-N106 WeakPolarHBondContact CB-OD1 3.44Å; P84-N108 PolarHBondContact O-ND2 3.26Å; P84-N108 VanDerWaalsContact O-ND2 3.1Å
85D98.8Very high97.6Very high27 Ų2761.1 Ų61.114%0.14433%0.325CS..  trans-69.7119.8166.5-62-49000108.8F88 P105 N106 N108 V127D85-F88 HydrophobicContact CB-CE1 4.26Å; D85-F88 HydrophobicContact CB-CE2 4.17Å; D85-F88 HydrophobicContact CB-CZ 3.62Å; D85-P105 WeakPolarHBondContact OD2-CA 3.31Å; D85-N106 PolarHBondContact N-OD1 3.39Å; D85-N106 PolarHBondContact OD2-N 3.17Å; D85-N108 WeakPolarHBondContact CA-ND2 3.21Å; D85-N108 PolarHBondContact N-ND2 3.09Å; D85-N108 PolarHBondContact OD1-ND2 3.27Å; D85-V127 HydrophobicContact CB-CG2 3.92Å
86E98.6Very high97.6Very high53 Ų5360.3 Ų60.325%0.24832%0.317CS..  trans-72.9-50-172.5-174163.7-157.100112.6V29 P30 K31 T32 P84V29-E86 VanDerWaalsContact C-CD 3.47Å; V29-E86 VanDerWaalsContact CA-CD 3.48Å; V29-E86 VanDerWaalsContact CA-OE2 3.24Å; V29-E86 WeakPolarHBondContact CA-OE2 3.25Å; V29-E86 HydrophobicContact CB-CG 4.4Å; V29-E86 VanDerWaalsContact CB-OE2 3.32Å; V29-E86 WeakPolarHBondContact CB-OE2 3.28Å; V29-E86 HydrophobicContact CG1-CB 4.27Å; V29-E86 HydrophobicContact CG1-CG 4.26Å; P30-E86 WeakPolarHBondContact CD-OE1 3.41Å; P30-E86 WeakPolarHBondContact CG-OE1 3.39Å; K31-E86 WeakPolarHBondContact CB-OE1 3.45Å; K31-E86 PolarHBondContact N-OE1 3.21Å; K31-E86 PolarHBondContact N-OE2 3.29Å; T32-E86 WeakPolarHBondContact CB-OE2 3.17Å; T32-E86 PolarHBondContact N-OE2 3.02Å; T32-E86 PolarHBondContact OG1-OE2 2.86Å; P84-E86 PolarHBondContact O-N 3.3Å
87N98.6Very high97.6Very high45 Ų4557.2 Ų57.224%0.24130%0.304CS..  trans-168.4175165.761.374.9000110.1V28 V29 T89V28-N87 PolarHBondContact O-ND2 2.93Å; V29-N87 WeakPolarHBondContact CG1-ND2 3.2Å; N87-T89 WeakPolarHBondContact OD1-CB 3.19Å; N87-T89 PolarHBondContact OD1-N 2.95Å; N87-T89 VanDerWaalsContact OD1-N 3.17Å; N87-T89 PolarHBondContact OD1-OG1 3.4Å; N87-T89 VanDerWaalsContact OD1-OG1 3.1Å
88F98.6Very high97.6Very high66 Ų6657.1 Ų57.129%0.28930%0.304SS..  trans-122.632.8177.2-56.8-70.2000112.4D85 K91 G124 V127D85-F88 HydrophobicContact CB-CE1 4.26Å; D85-F88 HydrophobicContact CB-CE2 4.17Å; D85-F88 HydrophobicContact CB-CZ 3.62Å; F88-K91 PolarHBondContact O-NZ 3.39Å; F88-G124 WeakPolarHBondContact CZ-O 3.46Å; F88-V127 HydrophobicContact CD1-CG2 4.38Å; F88-V127 HydrophobicContact CE1-CG2 3.95Å
89T98.6Very high97.6Very high97 Ų9755.4 Ų55.460%0.59530%0.295SS*.  trans-61-48179.3-59.80000110.6V28 N87V28-T89 HydrophobicContact CG1-CG2 4.2Å; N87-T89 WeakPolarHBondContact OD1-CB 3.19Å; N87-T89 PolarHBondContact OD1-N 2.95Å; N87-T89 VanDerWaalsContact OD1-N 3.17Å; N87-T89 PolarHBondContact OD1-OG1 3.4Å; N87-T89 VanDerWaalsContact OD1-OG1 3.1Å
90L98.4Very high97.7Very high46 Ų4650.3 Ų50.324%0.24128%0.275CS..SBendtrans-76.4149178.1-63.1170.5000111.4F25 V28 V128F25-L90 HydrophobicContact CB-CD1 3.95Å; F25-L90 HydrophobicContact CD2-CD1 3.36Å; F25-L90 HydrophobicContact CE2-CD1 4.14Å; F25-L90 HydrophobicContact CG-CD1 3.99Å; V28-L90 HydrophobicContact CB-CD1 4.16Å; V28-L90 HydrophobicContact CB-CG 4.49Å; V28-L90 HydrophobicContact CG1-CD1 4.14Å; V28-L90 HydrophobicContact CG1-CG 4.04Å; V28-L90 HydrophobicContact CG2-CD1 4.5Å; L90-V128 HydrophobicContact CB-CB 3.74Å; L90-V128 HydrophobicContact CB-CG1 3.85Å; L90-V128 HydrophobicContact CD1-CG1 4.33Å; L90-V128 WeakPolarHBondContact CD1-O 3.29Å
91K98.4Very high97.8Very high101 Ų10149.1 Ų49.144%0.43926%0.262SS..  trans-118.9156.6-177.3-54.5-58.2174.9-162.20110.5F88 T93 N123F88-K91 PolarHBondContact O-NZ 3.39Å; K91-T93 HydrophobicContact CB-CG2 4.47Å; K91-T93 PolarHBondContact O-N 2.93Å; K91-T93 VanDerWaalsContact O-N 3.11Å; K91-N123 WeakPolarHBondContact CA-OD1 3.43Å; K91-N123 HydrophobicContact CD-CB 4.18Å
92H98.4Very high97.9Very high3 Ų344.9 Ų44.91%0.01424%0.239CC..  trans-76.996.2175.6-60.181000109S99 F113 N118 T119 L122 N123 H126H92-S99 WeakPolarHBondContact NE2-CB 3.42Å; H92-S99 PolarHBondContact NE2-OG 3.45Å; H92-F113 AromaticContact NE2-CZ 3.71Å; H92-N118 PolarHBondContact O-OD1 2.76Å; H92-T119 WeakPolarHBondContact CB-O 3.5Å; H92-T119 VanDerWaalsContact CB-OG1 3.29Å; H92-T119 WeakPolarHBondContact CB-OG1 3.5Å; H92-L122 PolarHBondContact CE1-O 2.75Å; H92-N123 PolarHBondContact N-OD1 3.07Å; H92-N123 PolarHBondContact ND1-OD1 3.46Å; H92-H126 PolarHBondContact CE1-O 3.23Å
93T92.3Very high97.8Very high123 Ų12343.1 Ų43.176%0.75525%0.248SC*.  trans-95.95.7-170.653.70000114.7K91K91-T93 HydrophobicContact CB-CG2 4.47Å; K91-T93 PolarHBondContact O-N 2.93Å; K91-T93 VanDerWaalsContact O-N 3.11Å
94G94.1Very high97.7Very high10 Ų1043.8 Ų43.810%0.10326%0.259CS..SBendtrans125-154.7176.400000114.7G96 C97 C115 A117G94-G96 PolarHBondContact O-N 2.87Å; G94-C97 WeakPolarHBondContact O-CB 3.42Å; G94-C97 PolarHBondContact O-N 2.98Å; G94-C115 WeakPolarHBondContact O-CB 3.31Å; G94-A117 CarbonylContact C-O 3.52Å; G94-A117 WeakPolarHBondContact CA-O 3.43Å
95M97.4Very high97.7Very high90 Ų9044.9 Ų44.944%0.44327%0.266SS..THydrogen-bonded Turntrans-56.1133-173.6-171.7178.8-178.700112.1C97 C115 L136 A140M95-C97 VanDerWaalsContact C-N 3.31Å; M95-C115 CarbonylContact C-O 3.57Å; M95-C115 WeakPolarHBondContact CA-O 3.43Å; M95-L136 HydrophobicContact CE-CB 4.15Å; M95-L136 HydrophobicContact CE-CD2 4.33Å; M95-L136 WeakPolarHBondContact CE-O 3.38Å; M95-L136 HydrophobicContact CG-CD2 4.17Å; M95-A140 HydrophobicContact CE-CB 3.99Å
96G98Very high97.6Very high2 Ų247.8 Ų47.82%0.02128%0.281CS..THydrogen-bonded Turntrans85.2-5.7179.700000114.8G94 L98 C115 K131 V132G94-G96 PolarHBondContact O-N 2.87Å; G96-L98 PolarHBondContact O-N 2.73Å; G96-C115 PolarHBondContact N-O 2.9Å; G96-K131 CarbonylContact O-C 3.4Å; G96-K131 VanDerWaalsContact O-CA 3.3Å; G96-K131 WeakPolarHBondContact O-CA 3.38Å; G96-V132 PolarHBondContact O-N 2.94Å
97C98.5Very high97.6Very high6 Ų646.4 Ų46.44%0.04128%0.277CS..EExtended strand (participates in β ladder)trans-61.8129.8173.2-171.70000110.4G94 M95 I114 C115 V128G94-C97 WeakPolarHBondContact O-CB 3.42Å; G94-C97 PolarHBondContact O-N 2.98Å; M95-C97 VanDerWaalsContact C-N 3.31Å; C97-I114 WeakPolarHBondContact O-CA 3.42Å; C97-C115 HydrophobicContact CB-CB 4Å; C97-C115 PolarHBondContact O-N 3.35Å; C97-V128 WeakPolarHBondContact SG-CG1 3.33Å
98L98.8Very high97.6Very high0 Ų044.3 Ų44.30%027%0.265CS..EExtended strand (participates in β ladder)trans-105.7127.3178.8-179.767.9000110.1I22 L24 F36 G96 F112 I114 F129 G130I22-L98 HydrophobicContact CD1-CD2 4.39Å; I22-L98 HydrophobicContact CG2-CD2 3.51Å; L24-L98 HydrophobicContact CD2-CD2 4.07Å; F36-L98 HydrophobicContact CD1-CD2 4.44Å; F36-L98 HydrophobicContact CE1-CD2 3.98Å; F36-L98 HydrophobicContact CE2-CD1 4.38Å; F36-L98 HydrophobicContact CE2-CD2 4.18Å; F36-L98 HydrophobicContact CZ-CD1 4.32Å; F36-L98 HydrophobicContact CZ-CD2 3.81Å; G96-L98 PolarHBondContact O-N 2.73Å; L98-F112 HydrophobicContact CD1-CB 4.18Å; L98-F112 HydrophobicContact CD1-CD2 3.43Å; L98-F112 VanDerWaalsContact CD1-CD2 3.43Å; L98-F112 HydrophobicContact CD1-CE2 4.14Å; L98-F112 HydrophobicContact CD1-CG 4.11Å; L98-I114 HydrophobicContact CD1-CG1 3.91Å; L98-F129 HydrophobicContact CD1-CE1 4.45Å; L98-F129 HydrophobicContact CD1-CZ 3.97Å; L98-F129 HydrophobicContact CD2-CD2 4Å; L98-F129 HydrophobicContact CD2-CE1 4.33Å; L98-F129 HydrophobicContact CD2-CE2 3.25Å; L98-F129 HydrophobicContact CD2-CZ 3.47Å; L98-F129 VanDerWaalsContact CD2-CZ 3.47Å; L98-F129 HydrophobicContact CG-CD1 4.46Å; L98-F129 HydrophobicContact CG-CD2 4.36Å; L98-F129 HydrophobicContact CG-CE1 3.82Å; L98-F129 HydrophobicContact CG-CE2 3.68Å; L98-F129 HydrophobicContact CG-CZ 3.39Å; L98-F129 PolarHBondContact O-N 2.9Å; L98-G130 WeakPolarHBondContact CB-O 3.16Å; L98-G130 PolarHBondContact N-O 2.98Å; L98-G130 PolarHBondContact O-N 3.06Å
99S98.9Very high97.6Very high0 Ų041.6 Ų41.60%026%0.256CS..EExtended strand (participates in β ladder)trans-145.7152.2-172.7-1730000112.4H92 F112 F113 H126 V127 F129H92-S99 WeakPolarHBondContact NE2-CB 3.42Å; H92-S99 PolarHBondContact NE2-OG 3.45Å; S99-F112 CarbonylContact O-C 3.56Å; S99-F112 VanDerWaalsContact O-CA 3.3Å; S99-F112 WeakPolarHBondContact O-CA 3.44Å; S99-F113 PolarHBondContact N-O 3.23Å; S99-F113 PolarHBondContact O-N 3.22Å; S99-F113 WeakPolarHBondContact OG-CZ 3.05Å; S99-H126 WeakPolarHBondContact OG-CB 3.25Å; S99-V127 WeakPolarHBondContact CA-O 3.42Å; S99-V127 PolarHBondContact OG-O 2.84Å; S99-F129 VanDerWaalsContact C-CE1 3.47Å
100M98.8Very high97.6Very high0 Ų037 Ų370%023%0.228CC..EExtended strand (participates in β ladder)trans-74.9131-177.9-72-56.6-65.600111.3T32 F83 N108 G109 Q111 F113 H126 V127 F129T32-M100 HydrophobicContact CG2-CG 3.64Å; T32-M100 HydrophobicContact CG2-SD 4.03Å; F83-M100 HydrophobicContact CE1-CE 4.13Å; F83-M100 HydrophobicContact CZ-CE 4.13Å; M100-N108 VanDerWaalsContact CB-OD1 3.28Å; M100-N108 WeakPolarHBondContact CB-OD1 3.06Å; M100-N108 HydrophobicContact CE-CB 3.92Å; M100-G109 WeakPolarHBondContact CE-O 3.47Å; M100-Q111 WeakPolarHBondContact CE-O 3.48Å; M100-F113 WeakPolarHBondContact O-CE1 3.23Å; M100-H126 WeakPolarHBondContact O-CB 3.46Å; M100-H126 PolarHBondContact O-ND1 3.22Å; M100-V127 HydrophobicContact CG-CB 4.39Å; M100-V127 PolarHBondContact N-O 2.88Å; M100-F129 HydrophobicContact CG-CD1 3.76Å; M100-F129 HydrophobicContact CG-CE1 3.74Å; M100-F129 HydrophobicContact SD-CD1 3.96Å; M100-F129 HydrophobicContact SD-CE1 3.42Å; M100-F129 WeakPolarHBondContact SD-CE1 3.32Å; M100-F129 HydrophobicContact SD-CZ 3.95Å
101A98.6Very high97.7Very high10 Ų1035.9 Ų35.98%0.08322%0.221CC..  trans-79.2144.8162.800000109.3Q111 F113A101-Q111 HydrophobicContact CB-CB 3.76Å; A101-Q111 PolarHBondContact N-O 2.93Å; A101-F113 HydrophobicContact CB-CD1 4.28Å
102N97.4Very high97.7Very high41 Ų4131 Ų3122%0.21920%0.2CC..  trans-147.6168.8178.868.840.1000111G104 K125 H126N102-G104 PolarHBondContact OD1-N 3.16Å; N102-K125 PolarHBondContact ND2-O 2.91Å; N102-H126 PolarHBondContact ND2-ND1 3.24Å; N102-H126 PolarHBondContact OD1-CE1 3.16Å
103A96.2Very high97.7Very high90 Ų9031.3 Ų31.374%0.74420%0.201SC*.SBendtrans-111.539.4174.900000110.9T107A103-T107 WeakPolarHBondContact CA-OG1 3.11Å; A103-T107 PolarHBondContact N-OG1 3.02Å
104G96.3Very high98Very high27 Ų2725.4 Ų25.428%0.27817%0.165SC..SBendtrans109.9176.8-172.500000113.3N102 N106 T107N102-G104 PolarHBondContact OD1-N 3.16Å; G104-N106 PolarHBondContact O-N 3.45Å; G104-T107 PolarHBondContact N-OG1 3.1Å; G104-T107 PolarHBondContact O-N 2.58Å; G104-T107 PolarHBondContact O-OG1 2.71Å
105P97.9Very high98.3Very high105 Ų10525 Ų2568%0.68216%0.161SC*.THydrogen-bonded Turntrans-54.5138.5-174.2-26.334.6000112.9D85 T107D85-P105 WeakPolarHBondContact OD2-CA 3.31Å; P105-T107 VanDerWaalsContact C-N 3.33Å; P105-T107 PolarHBondContact O-N 3.27Å
106N97.9Very high98.3Very high88 Ų8821.4 Ų21.447%0.47114%0.144SC..THydrogen-bonded Turntrans59.935.4175.9-55.6-57.1000114.8F83 P84 D85 G104F83-N106 CarbonylContact O-C 3.47Å; P84-N106 WeakPolarHBondContact CA-OD1 3.2Å; P84-N106 HydrophobicContact CB-CB 4.38Å; P84-N106 WeakPolarHBondContact CB-OD1 3.44Å; D85-N106 PolarHBondContact N-OD1 3.39Å; D85-N106 PolarHBondContact OD2-N 3.17Å; G104-N106 PolarHBondContact O-N 3.45Å
107T98.4Very high98.3Very high25 Ų2522.7 Ų22.715%0.15316%0.155CC..  trans-121.528.7179.866.30000114K82 A103 G104 P105 G109K82-T107 HydrophobicContact CD-CG2 3.92Å; A103-T107 WeakPolarHBondContact CA-OG1 3.11Å; A103-T107 PolarHBondContact N-OG1 3.02Å; G104-T107 PolarHBondContact N-OG1 3.1Å; G104-T107 PolarHBondContact O-N 2.58Å; G104-T107 PolarHBondContact O-OG1 2.71Å; P105-T107 VanDerWaalsContact C-N 3.33Å; P105-T107 PolarHBondContact O-N 3.27Å; T107-G109 PolarHBondContact O-N 2.95Å
108N98.8Very high98.1Very high0 Ų026.5 Ų26.50%018%0.175CC..BIsolated β-bridgetrans-63.8135.2176.6-59.9-58.7000110.3K82 F83 P84 D85 M100K82-N108 CarbonylContact C-O 3.39Å; K82-N108 WeakPolarHBondContact CA-O 3.5Å; F83-N108 HydrophobicContact CD1-CB 3.71Å; F83-N108 WeakPolarHBondContact CD1-O 3.32Å; F83-N108 HydrophobicContact CD2-CB 4.11Å; F83-N108 HydrophobicContact CE1-CB 3.38Å; F83-N108 HydrophobicContact CE2-CB 3.8Å; F83-N108 HydrophobicContact CG-CB 4.07Å; F83-N108 HydrophobicContact CZ-CB 3.44Å; F83-N108 VanDerWaalsContact CZ-CB 3.44Å; F83-N108 PolarHBondContact N-O 3.1Å; F83-N108 WeakPolarHBondContact O-CB 3.31Å; F83-N108 PolarHBondContact O-N 3.45Å; F83-N108 VanDerWaalsContact O-N 3.16Å; F83-N108 PolarHBondContact O-ND2 3.14Å; P84-N108 PolarHBondContact O-ND2 3.26Å; P84-N108 VanDerWaalsContact O-ND2 3.1Å; D85-N108 WeakPolarHBondContact CA-ND2 3.21Å; D85-N108 PolarHBondContact N-ND2 3.09Å; D85-N108 PolarHBondContact OD1-ND2 3.27Å; M100-N108 VanDerWaalsContact CB-OD1 3.28Å; M100-N108 WeakPolarHBondContact CB-OD1 3.06Å; M100-N108 HydrophobicContact CE-CB 3.92Å
109G98.6Very high98Very high9 Ų926.5 Ų26.59%0.09318%0.175CC..  trans-128.5-113178.100000110.4N35 F83 M100 T107N35-G109 PolarHBondContact ND2-O 2.86Å; F83-G109 WeakPolarHBondContact CE1-O 3.41Å; M100-G109 WeakPolarHBondContact CE-O 3.47Å; T107-G109 PolarHBondContact O-N 2.95Å
110S98.8Very high97.9Very high1 Ų130.6 Ų30.61%0.00720%0.196CC..SBendtrans-113.7-14171.954.10000113.9Y48 G65 F67 G75 K76Y48-S110 VanDerWaalsContact CE1-O 3.28Å; Y48-S110 WeakPolarHBondContact CE1-O 3.15Å; Y48-S110 PolarHBondContact OH-O 2.91Å; G65-S110 CarbonylContact O-C 3.57Å; G65-S110 WeakPolarHBondContact O-CB 3.43Å; G65-S110 PolarHBondContact O-OG 3.16Å; F67-S110 VanDerWaalsContact CE1-OG 3.3Å; F67-S110 WeakPolarHBondContact CE1-OG 3.34Å; G75-S110 WeakPolarHBondContact CA-OG 3.22Å; K76-S110 PolarHBondContact N-OG 2.65Å; K76-S110 VanDerWaalsContact N-OG 3.16Å; K76-S110 VanDerWaalsContact O-CB 3.31Å; K76-S110 WeakPolarHBondContact O-CB 3.24Å
111Q98.9Very high97.9Very high22 Ų2236.8 Ų36.810%0.10322%0.22CC..  trans-71.6140-177.2-65.9-17149.400111.2H54 Q63 G64 D66 G72 G74 M100 A101H54-Q111 PolarHBondContact CE1-OE1 3.46Å; Q63-Q111 VanDerWaalsContact NE2-OE1 3.12Å; G64-Q111 VanDerWaalsContact O-CA 3.29Å; G64-Q111 WeakPolarHBondContact O-CA 3.21Å; D66-Q111 HydrophobicContact CB-CG 3.98Å; G72-Q111 PolarHBondContact O-NE2 3.34Å; G74-Q111 PolarHBondContact O-NE2 2.74Å; M100-Q111 WeakPolarHBondContact CE-O 3.48Å; A101-Q111 HydrophobicContact CB-CB 3.76Å; A101-Q111 PolarHBondContact N-O 2.93Å
112F98.9Very high97.8Very high0 Ų037.1 Ų37.10%022%0.22CC..EExtended strand (participates in β ladder)trans-143167.4-177.868.1-89000109.6F8 F36 Y48 F53 Q63 G64 L98 S99 I114 F129 I158F8-F112 HydrophobicContact CD2-CZ 4.5Å; F8-F112 HydrophobicContact CE2-CE1 4.28Å; F8-F112 AromaticContact CE2-CE2 3.93Å; F8-F112 HydrophobicContact CE2-CE2 3.93Å; F8-F112 AromaticContact CE2-CZ 3.47Å; F8-F112 HydrophobicContact CE2-CZ 3.47Å; F8-F112 VanDerWaalsContact CE2-CZ 3.47Å; F8-F112 HydrophobicContact CZ-CE1 4.22Å; F8-F112 AromaticContact CZ-CZ 3.86Å; F8-F112 HydrophobicContact CZ-CZ 3.86Å; F36-F112 HydrophobicContact CD2-CD1 4.46Å; F36-F112 HydrophobicContact CE2-CB 4.13Å; F36-F112 AromaticContact CE2-CD1 3.57Å; F36-F112 HydrophobicContact CE2-CD1 3.57Å; F36-F112 HydrophobicContact CE2-CD2 4.15Å; F36-F112 AromaticContact CE2-CE1 3.91Å; F36-F112 HydrophobicContact CE2-CE1 3.91Å; F36-F112 HydrophobicContact CE2-CE2 4.45Å; F36-F112 AromaticContact CE2-CG 3.69Å; F36-F112 HydrophobicContact CE2-CG 3.69Å; F36-F112 HydrophobicContact CE2-CZ 4.34Å; F36-F112 HydrophobicContact CZ-CD1 4.4Å; F36-F112 HydrophobicContact CZ-CE1 4.36Å; F36-F112 HydrophobicContact CZ-CE2 4.48Å; F36-F112 HydrophobicContact CZ-CG 4.46Å; F36-F112 HydrophobicContact CZ-CZ 4.4Å; Y48-F112 HydrophobicContact CD1-CE1 4.19Å; Y48-F112 HydrophobicContact CE1-CD1 4.06Å; Y48-F112 AromaticContact CE1-CE1 3.91Å; Y48-F112 HydrophobicContact CE1-CE1 3.91Å; F53-F112 AromaticContact CE1-CE2 3.75Å; F53-F112 HydrophobicContact CE1-CE2 3.75Å; F53-F112 AromaticContact CE1-CZ 3.99Å; F53-F112 HydrophobicContact CE1-CZ 3.99Å; F53-F112 AromaticContact CZ-CE2 3.96Å; F53-F112 HydrophobicContact CZ-CE2 3.96Å; F53-F112 AromaticContact CZ-CZ 3.88Å; F53-F112 HydrophobicContact CZ-CZ 3.88Å; Q63-F112 WeakPolarHBondContact CA-O 3.44Å; G64-F112 PolarHBondContact N-O 3.21Å; G64-F112 PolarHBondContact O-N 3.45Å; G64-F112 VanDerWaalsContact O-N 3.12Å; L98-F112 HydrophobicContact CD1-CB 4.18Å; L98-F112 HydrophobicContact CD1-CD2 3.43Å; L98-F112 VanDerWaalsContact CD1-CD2 3.43Å; L98-F112 HydrophobicContact CD1-CE2 4.14Å; L98-F112 HydrophobicContact CD1-CG 4.11Å; S99-F112 CarbonylContact O-C 3.56Å; S99-F112 VanDerWaalsContact O-CA 3.3Å; S99-F112 WeakPolarHBondContact O-CA 3.44Å; F112-I114 HydrophobicContact CD2-CG1 4.39Å; F112-I114 HydrophobicContact CE2-CD1 4.31Å; F112-I114 HydrophobicContact CE2-CG1 4.17Å; F112-F129 HydrophobicContact CB-CE1 4.41Å; F112-F129 HydrophobicContact CB-CZ 4.23Å; F112-I158 HydrophobicContact CZ-CD1 4.21Å
113F98.9Very high97.9Very high8 Ų837.6 Ų37.64%0.03522%0.222CC..EExtended strand (participates in β ladder)trans-137.3147.9167.560.2-89.5000111.8M61 C62 Q63 H92 S99 M100 A101 L122 H126M61-F113 HydrophobicContact CB-CB 4.12Å; M61-F113 HydrophobicContact CB-CD2 4Å; M61-F113 HydrophobicContact CB-CG 4.42Å; M61-F113 HydrophobicContact CG-CB 4.19Å; M61-F113 HydrophobicContact CG-CD2 4.32Å; M61-F113 HydrophobicContact CG-CG 4.43Å; M61-F113 HydrophobicContact SD-CB 3.9Å; C62-F113 CarbonylContact O-C 3.56Å; C62-F113 VanDerWaalsContact O-CA 3.23Å; C62-F113 WeakPolarHBondContact O-CA 3.2Å; Q63-F113 HydrophobicContact CB-CB 4.14Å; H92-F113 AromaticContact NE2-CZ 3.71Å; S99-F113 PolarHBondContact N-O 3.23Å; S99-F113 PolarHBondContact O-N 3.22Å; S99-F113 WeakPolarHBondContact OG-CZ 3.05Å; M100-F113 WeakPolarHBondContact O-CE1 3.23Å; A101-F113 HydrophobicContact CB-CD1 4.28Å; F113-L122 HydrophobicContact CE2-CD1 3.76Å; F113-L122 HydrophobicContact CZ-CD1 3.56Å; F113-H126 HydrophobicContact CE1-CB 4.22Å; F113-H126 AromaticContact CE1-ND1 3.9Å; F113-H126 HydrophobicContact CZ-CB 4.09Å
114I98.9Very high97.9Very high0 Ų035.2 Ų35.20%021%0.207CC..EExtended strand (participates in β ladder)trans-102.4118.9169.7-57.8169.5000107.2F53 M61 C62 C97 L98 F112 V132 V139F53-I114 HydrophobicContact CE1-CD1 4.29Å; F53-I114 HydrophobicContact CZ-CD1 4.35Å; M61-I114 CarbonylContact C-O 3.56Å; M61-I114 VanDerWaalsContact CA-O 3.25Å; M61-I114 WeakPolarHBondContact CA-O 3.31Å; M61-I114 WeakPolarHBondContact CB-O 3.3Å; C62-I114 PolarHBondContact N-O 3.48Å; C62-I114 PolarHBondContact O-N 2.84Å; C97-I114 WeakPolarHBondContact O-CA 3.42Å; L98-I114 HydrophobicContact CD1-CG1 3.91Å; F112-I114 HydrophobicContact CD2-CG1 4.39Å; F112-I114 HydrophobicContact CE2-CD1 4.31Å; F112-I114 HydrophobicContact CE2-CG1 4.17Å; I114-V132 HydrophobicContact CD1-CG2 4.41Å; I114-V132 HydrophobicContact CG2-CG2 3.9Å; I114-V139 HydrophobicContact CG2-CG1 3.84Å; I114-V139 HydrophobicContact CG2-CG2 4.2Å
115C98.8Very high98Very high0 Ų040.1 Ų40.10%022%0.22CC..EExtended strand (participates in β ladder)trans-66.5139.5177.1-64.20000110.9G94 M95 G96 C97 T119G94-C115 WeakPolarHBondContact O-CB 3.31Å; M95-C115 CarbonylContact C-O 3.57Å; M95-C115 WeakPolarHBondContact CA-O 3.43Å; G96-C115 PolarHBondContact N-O 2.9Å; C97-C115 HydrophobicContact CB-CB 4Å; C97-C115 PolarHBondContact O-N 3.35Å; C115-T119 PolarHBondContact SG-OG1 3.15Å
116T98.4Very high98.1Very high16 Ų1636.6 Ų36.610%0.09820%0.195CC..SBendtrans-110.9-7.617157.80000112.5F60 M61 V139 E143F60-T116 VanDerWaalsContact C-OG1 3.26Å; F60-T116 PolarHBondContact N-OG1 3.01Å; F60-T116 PolarHBondContact O-N 2.61Å; F60-T116 PolarHBondContact O-OG1 3.18Å; M61-T116 PolarHBondContact N-OG1 3.13Å; T116-V139 HydrophobicContact CG2-CG1 3.84Å; T116-E143 VanDerWaalsContact CB-CD 3.42Å; T116-E143 WeakPolarHBondContact CB-OE1 3.38Å; T116-E143 HydrophobicContact CG2-CB 4Å; T116-E143 HydrophobicContact CG2-CG 4.02Å; T116-E143 PolarHBondContact OG1-OE1 3.31Å
117A97Very high98.1Very high29 Ų2932.4 Ų32.424%0.2417%0.173CC..SBendtrans-140.2179.4173.800000110.6G59 G94G59-A117 WeakPolarHBondContact O-CB 3.46Å; G94-A117 CarbonylContact C-O 3.52Å; G94-A117 WeakPolarHBondContact CA-O 3.43Å
118N95.6Very high98.1Very high86 Ų8631.5 Ų31.546%0.4617%0.167SC..  trans-68.2132.4167.8-173.627.2000109.9H92 W121H92-N118 PolarHBondContact O-OD1 2.76Å; N118-W121 WeakPolarHBondContact O-CH2 3.43Å; N118-W121 WeakPolarHBondContact O-CZ3 3.47Å
119T96.4Very high98.1Very high0 Ų031.5 Ų31.50%017%0.167CC..  trans-134.248.5-175.864.80000111.4F60 H92 C115 W121 L122F60-T119 HydrophobicContact CD2-CG2 3.6Å; F60-T119 HydrophobicContact CE2-CG2 3.79Å; H92-T119 WeakPolarHBondContact CB-O 3.5Å; H92-T119 VanDerWaalsContact CB-OG1 3.29Å; H92-T119 WeakPolarHBondContact CB-OG1 3.5Å; C115-T119 PolarHBondContact SG-OG1 3.15Å; T119-W121 HydrophobicContact CG2-CH2 3.88Å; T119-W121 HydrophobicContact CG2-CZ2 3.86Å; T119-W121 PolarHBondContact O-N 2.94Å; T119-L122 WeakPolarHBondContact O-CB 3.47Å; T119-L122 PolarHBondContact O-N 3.17Å; T119-L122 VanDerWaalsContact O-N 3.08Å
120D96.9Very high98.1Very high86 Ų8631.1 Ų31.146%0.4616%0.163SC..G310 helixtrans-60.9-26.1-174.860.2-2.4000114.4L122 N123D120-L122 PolarHBondContact O-N 3.28Å; D120-L122 VanDerWaalsContact O-N 3.08Å; D120-N123 WeakPolarHBondContact O-CB 3.48Å; D120-N123 PolarHBondContact O-N 3.05Å; D120-N123 PolarHBondContact O-ND2 3.43Å
121W97.8Very high98.1Very high130 Ų13035.3 Ų35.349%0.49218%0.181SC..G310 helixtrans-62.6-12.2173.864.587000114.3F60 N118 T119 K125F60-W121 HydrophobicContact CD2-CH2 4.46Å; F60-W121 AromaticContact CD2-CZ2 3.72Å; F60-W121 HydrophobicContact CD2-CZ2 3.72Å; F60-W121 AromaticContact CE2-CZ2 3.63Å; F60-W121 HydrophobicContact CE2-CZ2 3.63Å; F60-W121 HydrophobicContact CZ-CZ2 4.43Å; N118-W121 WeakPolarHBondContact O-CH2 3.43Å; N118-W121 WeakPolarHBondContact O-CZ3 3.47Å; T119-W121 HydrophobicContact CG2-CH2 3.88Å; T119-W121 HydrophobicContact CG2-CZ2 3.86Å; T119-W121 PolarHBondContact O-N 2.94Å; W121-K125 PolarHBondContact O-NZ 2.9Å
122L97.9Very high98.1Very high17 Ų1734.9 Ų34.99%0.08918%0.179CC..G310 helixtrans-91.3-8.8173.6-57.3-174.7000113.4F60 H92 F113 T119 D120 G124 K125 H126F60-L122 HydrophobicContact CE2-CD1 3.94Å; F60-L122 HydrophobicContact CZ-CD1 4.29Å; H92-L122 PolarHBondContact CE1-O 2.75Å; F113-L122 HydrophobicContact CE2-CD1 3.76Å; F113-L122 HydrophobicContact CZ-CD1 3.56Å; T119-L122 WeakPolarHBondContact O-CB 3.47Å; T119-L122 PolarHBondContact O-N 3.17Å; T119-L122 VanDerWaalsContact O-N 3.08Å; D120-L122 PolarHBondContact O-N 3.28Å; D120-L122 VanDerWaalsContact O-N 3.08Å; L122-G124 PolarHBondContact O-N 3.41Å; L122-K125 PolarHBondContact O-N 3.06Å; L122-K125 VanDerWaalsContact O-N 3.08Å; L122-H126 PolarHBondContact O-N 2.89Å
123N97.9Very high98.1Very high50 Ų5037.4 Ų37.427%0.26720%0.195SC..THydrogen-bonded Turntrans-58.8133.9178-70-26.4000111.2K91 H92 D120 K125K91-N123 WeakPolarHBondContact CA-OD1 3.43Å; K91-N123 HydrophobicContact CD-CB 4.18Å; H92-N123 PolarHBondContact N-OD1 3.07Å; H92-N123 PolarHBondContact ND1-OD1 3.46Å; D120-N123 WeakPolarHBondContact O-CB 3.48Å; D120-N123 PolarHBondContact O-N 3.05Å; D120-N123 PolarHBondContact O-ND2 3.43Å; N123-K125 PolarHBondContact O-N 3.12Å
124G97.6Very high98.1Very high40 Ų4042 Ų4241%0.41222%0.216SC..THydrogen-bonded Turntrans77.42.2-177.600000115F88 L122F88-G124 WeakPolarHBondContact CZ-O 3.46Å; L122-G124 PolarHBondContact O-N 3.41Å
125K98.3Very high98.1Very high130 Ų13042.9 Ų42.957%0.56523%0.225SC*.THydrogen-bonded Turntrans-120.5-30.5179.6-59.2176.1-173.8164.20113.1N102 W121 L122 N123N102-K125 PolarHBondContact ND2-O 2.91Å; W121-K125 PolarHBondContact O-NZ 2.9Å; L122-K125 PolarHBondContact O-N 3.06Å; L122-K125 VanDerWaalsContact O-N 3.08Å; N123-K125 PolarHBondContact O-N 3.12Å
126H98.8Very high98.1Very high32 Ų3246.1 Ų46.115%0.14824%0.242CC..SBendtrans-125.6133.5178.7-64.4-87.5000109.5H92 S99 M100 N102 F113 L122 V128H92-H126 PolarHBondContact CE1-O 3.23Å; S99-H126 WeakPolarHBondContact OG-CB 3.25Å; M100-H126 WeakPolarHBondContact O-CB 3.46Å; M100-H126 PolarHBondContact O-ND1 3.22Å; N102-H126 PolarHBondContact ND2-ND1 3.24Å; N102-H126 PolarHBondContact OD1-CE1 3.16Å; F113-H126 HydrophobicContact CE1-CB 4.22Å; F113-H126 AromaticContact CE1-ND1 3.9Å; F113-H126 HydrophobicContact CZ-CB 4.09Å; L122-H126 PolarHBondContact O-N 2.89Å; H126-V128 PolarHBondContact O-N 2.98Å
127V98.8Very high98.1Very high0 Ų049.8 Ų49.80%027%0.268CS..  trans-76.7114179.7-179.10000108.7V29 T32 D85 F88 S99 M100V29-V127 HydrophobicContact CG1-CG1 3.92Å; T32-V127 HydrophobicContact CG2-CG1 4.15Å; D85-V127 HydrophobicContact CB-CG2 3.92Å; F88-V127 HydrophobicContact CD1-CG2 4.38Å; F88-V127 HydrophobicContact CE1-CG2 3.95Å; S99-V127 WeakPolarHBondContact CA-O 3.42Å; S99-V127 PolarHBondContact OG-O 2.84Å; M100-V127 HydrophobicContact CG-CB 4.39Å; M100-V127 PolarHBondContact N-O 2.88Å
128V98.9Very high98.1Very high6 Ų649.4 Ų49.44%0.03626%0.262CS..EExtended strand (participates in β ladder)trans-77.1130.5168.4174.50000108.2L90 C97 H126L90-V128 HydrophobicContact CB-CB 3.74Å; L90-V128 HydrophobicContact CB-CG1 3.85Å; L90-V128 HydrophobicContact CD1-CG1 4.33Å; L90-V128 WeakPolarHBondContact CD1-O 3.29Å; C97-V128 WeakPolarHBondContact SG-CG1 3.33Å; H126-V128 PolarHBondContact O-N 2.98Å
129F98.8Very high98.3Very high0 Ų045.3 Ų45.30%024%0.24CC..EExtended strand (participates in β ladder)trans-139.83.1-172.670.6-89.9000115.1L24 F25 V29 T32 F36 L98 S99 M100 F112L24-F129 HydrophobicContact CD2-CD2 4.21Å; L24-F129 HydrophobicContact CD2-CE2 4.14Å; F25-F129 PolarHBondContact N-O 2.9Å; V29-F129 HydrophobicContact CG2-CB 3.52Å; T32-F129 HydrophobicContact CG2-CB 3.62Å; T32-F129 HydrophobicContact CG2-CD1 3.86Å; T32-F129 HydrophobicContact CG2-CD2 4.35Å; T32-F129 HydrophobicContact CG2-CG 3.69Å; F36-F129 HydrophobicContact CB-CD2 4.27Å; F36-F129 HydrophobicContact CB-CE2 3.55Å; F36-F129 HydrophobicContact CB-CZ 4.25Å; F36-F129 HydrophobicContact CD1-CE2 4.01Å; F36-F129 AromaticContact CD2-CE2 3.44Å; F36-F129 HydrophobicContact CD2-CE2 3.44Å; F36-F129 VanDerWaalsContact CD2-CE2 3.44Å; F36-F129 AromaticContact CD2-CZ 3.39Å; F36-F129 HydrophobicContact CD2-CZ 3.39Å; F36-F129 HydrophobicContact CE2-CE2 4.03Å; F36-F129 AromaticContact CE2-CZ 3.76Å; F36-F129 HydrophobicContact CE2-CZ 3.76Å; F36-F129 HydrophobicContact CG-CD2 4.49Å; F36-F129 AromaticContact CG-CE2 3.41Å; F36-F129 HydrophobicContact CG-CE2 3.41Å; F36-F129 VanDerWaalsContact CG-CE2 3.41Å; F36-F129 AromaticContact CG-CZ 3.9Å; F36-F129 HydrophobicContact CG-CZ 3.9Å; L98-F129 HydrophobicContact CD1-CE1 4.45Å; L98-F129 HydrophobicContact CD1-CZ 3.97Å; L98-F129 HydrophobicContact CD2-CD2 4Å; L98-F129 HydrophobicContact CD2-CE1 4.33Å; L98-F129 HydrophobicContact CD2-CE2 3.25Å; L98-F129 HydrophobicContact CD2-CZ 3.47Å; L98-F129 VanDerWaalsContact CD2-CZ 3.47Å; L98-F129 HydrophobicContact CG-CD1 4.46Å; L98-F129 HydrophobicContact CG-CD2 4.36Å; L98-F129 HydrophobicContact CG-CE1 3.82Å; L98-F129 HydrophobicContact CG-CE2 3.68Å; L98-F129 HydrophobicContact CG-CZ 3.39Å; L98-F129 PolarHBondContact O-N 2.9Å; S99-F129 VanDerWaalsContact C-CE1 3.47Å; M100-F129 HydrophobicContact CG-CD1 3.76Å; M100-F129 HydrophobicContact CG-CE1 3.74Å; M100-F129 HydrophobicContact SD-CD1 3.96Å; M100-F129 HydrophobicContact SD-CE1 3.42Å; M100-F129 WeakPolarHBondContact SD-CE1 3.32Å; M100-F129 HydrophobicContact SD-CZ 3.95Å; F112-F129 HydrophobicContact CB-CE1 4.41Å; F112-F129 HydrophobicContact CB-CZ 4.23Å
130G98.7Very high98.4Very high0 Ų046.6 Ų46.60%025%0.251CS..EExtended strand (participates in β ladder)trans-171.9-175.3174.600000113.3E23 F25 L98E23-G130 CarbonylContact O-C 3.59Å; E23-G130 WeakPolarHBondContact O-CA 3.45Å; F25-G130 VanDerWaalsContact CD2-CA 3.42Å; F25-G130 VanDerWaalsContact CD2-N 3.34Å; F25-G130 VanDerWaalsContact CE2-CA 3.41Å; F25-G130 WeakPolarHBondContact CE2-O 3.41Å; L98-G130 WeakPolarHBondContact CB-O 3.16Å; L98-G130 PolarHBondContact N-O 2.98Å; L98-G130 PolarHBondContact O-N 3.06Å
131K98.7Very high98.5Very high90 Ų9045.3 Ų45.339%0.39124%0.244SC..EExtended strand (participates in β ladder)trans-146.7149.7171.165.4-179.4174.2-174.90110.9I22 E23 F25 G96 V133I22-K131 CarbonylContact C-O 3.3Å; I22-K131 VanDerWaalsContact CA-O 3.31Å; I22-K131 WeakPolarHBondContact CA-O 3.32Å; I22-K131 WeakPolarHBondContact CG2-O 3.36Å; E23-K131 HydrophobicContact CB-CG 4.43Å; E23-K131 PolarHBondContact N-O 3.28Å; E23-K131 PolarHBondContact O-N 2.76Å; E23-K131 WeakPolarHBondContact OE2-CE 3.24Å; E23-K131 IonicContact OE2-NZ 2.72Å; E23-K131 PolarHBondContact OE2-NZ 3.35Å; F25-K131 HydrophobicContact CE1-CD 4.18Å; F25-K131 HydrophobicContact CE1-CG 4.07Å; F25-K131 HydrophobicContact CZ-CB 3.91Å; F25-K131 HydrophobicContact CZ-CD 3.82Å; F25-K131 HydrophobicContact CZ-CG 3.64Å; G96-K131 CarbonylContact O-C 3.4Å; G96-K131 VanDerWaalsContact O-CA 3.3Å; G96-K131 WeakPolarHBondContact O-CA 3.38Å; K131-V133 HydrophobicContact CD-CG1 4.39Å; K131-V133 HydrophobicContact CG-CG1 4.06Å; K131-V133 PolarHBondContact O-N 2.88Å
132V98.8Very high98.5Very high12 Ų1239.1 Ų39.17%0.07322%0.221CC..EExtended strand (participates in β ladder)trans-67.7124.9165.1178.10000108.7I20 E21 I22 G96 I114 E134 L136 V139I20-V132 HydrophobicContact CG2-CB 4.41Å; I20-V132 HydrophobicContact CG2-CG1 3.74Å; I20-V132 HydrophobicContact CG2-CG2 3.85Å; E21-V132 CarbonylContact O-C 3.53Å; E21-V132 WeakPolarHBondContact O-CA 3.38Å; I22-V132 HydrophobicContact CG1-CG2 4.4Å; G96-V132 PolarHBondContact O-N 2.94Å; I114-V132 HydrophobicContact CD1-CG2 4.41Å; I114-V132 HydrophobicContact CG2-CG2 3.9Å; V132-E134 WeakPolarHBondContact CG1-O 3.42Å; V132-L136 HydrophobicContact CB-CD2 3.81Å; V132-L136 HydrophobicContact CG1-CD2 3.71Å; V132-L136 HydrophobicContact CG1-CG 3.99Å; V132-V139 HydrophobicContact CG2-CG2 4.28Å
133V98.5Very high98.5Very high53 Ų5339.9 Ų39.932%0.32122%0.224SC..EExtended strand (participates in β ladder)trans-104.9-28177.1-66.50000112E21 E23 K131E21-V133 HydrophobicContact CB-CG2 3.96Å; E21-V133 WeakPolarHBondContact O-CG2 3.41Å; E21-V133 PolarHBondContact O-N 3.18Å; E23-V133 HydrophobicContact CB-CG1 3.68Å; K131-V133 HydrophobicContact CD-CG1 4.39Å; K131-V133 HydrophobicContact CG-CG1 4.06Å; K131-V133 PolarHBondContact O-N 2.88Å
134E98.6Very high98.6Very high105 Ų10545 Ų4549%0.49124%0.244SC..EExtended strand (participates in β ladder)trans-139.4149.8173.1-58.1-176.2-156.300110.4R5 I20 E21 V132R5-E134 IonicContact NH2-OE1 2.77Å; R5-E134 PolarHBondContact NH2-OE1 3.11Å; I20-E134 WeakPolarHBondContact CA-O 3.32Å; E21-E134 HydrophobicContact CB-CB 3.99Å; E21-E134 HydrophobicContact CB-CG 4.5Å; E21-E134 HydrophobicContact CG-CB 4.13Å; E21-E134 PolarHBondContact N-O 3.33Å; E21-E134 PolarHBondContact O-N 2.85Å; V132-E134 WeakPolarHBondContact CG1-O 3.42Å
135G98.4Very high98.6Very high18 Ų1846 Ų4619%0.18624%0.237CC..  trans87.821.5178.200000115.8S137 I138 V139G135-S137 PolarHBondContact O-N 3.32Å; G135-I138 WeakPolarHBondContact O-CA 3.3Å; G135-I138 VanDerWaalsContact O-CB 3.27Å; G135-I138 WeakPolarHBondContact O-CB 3.37Å; G135-I138 PolarHBondContact O-N 3Å; G135-V139 PolarHBondContact O-N 3.29Å
136L98.6Very high98.6Very high69 Ų6940.6 Ų40.636%0.36122%0.218SC..Hα-helixtrans-56.8-32173.5-74.6177000113.3M95 V132 I138 V139 A140M95-L136 HydrophobicContact CE-CB 4.15Å; M95-L136 HydrophobicContact CE-CD2 4.33Å; M95-L136 WeakPolarHBondContact CE-O 3.38Å; M95-L136 HydrophobicContact CG-CD2 4.17Å; V132-L136 HydrophobicContact CB-CD2 3.81Å; V132-L136 HydrophobicContact CG1-CD2 3.71Å; V132-L136 HydrophobicContact CG1-CG 3.99Å; L136-I138 VanDerWaalsContact C-N 3.26Å; L136-I138 PolarHBondContact O-N 3.34Å; L136-V139 WeakPolarHBondContact O-CB 3.46Å; L136-V139 PolarHBondContact O-N 2.8Å; L136-A140 PolarHBondContact O-N 3.49Å
137S98.5Very high98.6Very high92 Ų9240.9 Ų40.964%0.64322%0.223SC*.Hα-helixtrans-64-30.9173.454.50000112.6G135 N141G135-S137 PolarHBondContact O-N 3.32Å; S137-N141 PolarHBondContact O-N 3.36Å
138I98.7Very high98.5Very high22 Ų2246.5 Ų46.511%0.11326%0.262CS..Hα-helixtrans-71.4-44175-50.5-46.3000109.7I10 A17 I20 G135 L136 A140 N141 M142I10-I138 HydrophobicContact CB-CG2 4.08Å; I10-I138 HydrophobicContact CG1-CG2 4.19Å; I10-I138 HydrophobicContact CG2-CG2 4.4Å; A17-I138 HydrophobicContact CB-CG2 4.16Å; A17-I138 WeakPolarHBondContact O-CD1 3.39Å; I20-I138 HydrophobicContact CD1-CB 4.37Å; I20-I138 HydrophobicContact CD1-CG2 4.15Å; I20-I138 HydrophobicContact CG1-CB 3.96Å; I20-I138 HydrophobicContact CG1-CG2 4.03Å; G135-I138 WeakPolarHBondContact O-CA 3.3Å; G135-I138 VanDerWaalsContact O-CB 3.27Å; G135-I138 WeakPolarHBondContact O-CB 3.37Å; G135-I138 PolarHBondContact O-N 3Å; L136-I138 VanDerWaalsContact C-N 3.26Å; L136-I138 PolarHBondContact O-N 3.34Å; I138-A140 VanDerWaalsContact C-N 3.31Å; I138-A140 PolarHBondContact O-N 2.71Å; I138-N141 CarbonylContact O-C 3.58Å; I138-N141 WeakPolarHBondContact O-CA 3.48Å; I138-N141 WeakPolarHBondContact O-CB 3.36Å; I138-N141 PolarHBondContact O-N 2.86Å; I138-M142 HydrophobicContact CG2-SD 4.38Å; I138-M142 VanDerWaalsContact O-CG 3.3Å; I138-M142 WeakPolarHBondContact O-CG 3.38Å; I138-M142 PolarHBondContact O-N 2.91Å
139V98.7Very high98.5Very high0 Ų050.3 Ų50.30%029%0.29CS..Hα-helixtrans-57.1-45.3173.21800000110.9I20 I114 T116 V132 G135 L136 N141 M142 E143I20-V139 HydrophobicContact CD1-CG2 3.74Å; I20-V139 HydrophobicContact CG1-CG2 4.34Å; I20-V139 HydrophobicContact CG2-CG2 4.48Å; I114-V139 HydrophobicContact CG2-CG1 3.84Å; I114-V139 HydrophobicContact CG2-CG2 4.2Å; T116-V139 HydrophobicContact CG2-CG1 3.84Å; V132-V139 HydrophobicContact CG2-CG2 4.28Å; G135-V139 PolarHBondContact O-N 3.29Å; L136-V139 WeakPolarHBondContact O-CB 3.46Å; L136-V139 PolarHBondContact O-N 2.8Å; V139-N141 VanDerWaalsContact C-N 3.28Å; V139-N141 PolarHBondContact O-N 2.87Å; V139-M142 WeakPolarHBondContact O-CB 3.43Å; V139-M142 PolarHBondContact O-N 3.39Å; V139-E143 PolarHBondContact O-N 3.42Å
140A98.6Very high98.4Very high27 Ų2750.5 Ų50.522%0.22329%0.291CS..Hα-helixtrans-63.4-32.7175.300000112.8M95 L136 I138 K144M95-A140 HydrophobicContact CE-CB 3.99Å; L136-A140 PolarHBondContact O-N 3.49Å; I138-A140 VanDerWaalsContact C-N 3.31Å; I138-A140 PolarHBondContact O-N 2.71Å; A140-K144 WeakPolarHBondContact O-CG 3.48Å; A140-K144 PolarHBondContact O-N 3.16Å
141N98.3Very high98.4Very high58 Ų5857.9 Ų57.931%0.3132%0.323SS..Hα-helixtrans-72.1-39.2174.8-166.915.9000112.1I12 S137 I138 V139 E143 K144I12-N141 HydrophobicContact CD1-CB 4.3Å; S137-N141 PolarHBondContact O-N 3.36Å; I138-N141 CarbonylContact O-C 3.58Å; I138-N141 WeakPolarHBondContact O-CA 3.48Å; I138-N141 WeakPolarHBondContact O-CB 3.36Å; I138-N141 PolarHBondContact O-N 2.86Å; V139-N141 VanDerWaalsContact C-N 3.28Å; V139-N141 PolarHBondContact O-N 2.87Å; N141-E143 VanDerWaalsContact C-N 3.33Å; N141-K144 PolarHBondContact O-N 2.72Å
142M98.6Very high98.3Very high0 Ų055 Ų550%031%0.314CS..Hα-helixtrans-60.3-44.7172.3-65.2163.453.200110.9I10 I12 I20 F53 I56 C62 I138 V139 K144 K145 V156I10-M142 HydrophobicContact CD1-SD 4.45Å; I10-M142 HydrophobicContact CG1-SD 4.15Å; I10-M142 HydrophobicContact CG2-CG 4.12Å; I10-M142 HydrophobicContact CG2-SD 4.06Å; I12-M142 HydrophobicContact CD1-CG 4.24Å; I20-M142 HydrophobicContact CD1-SD 3.66Å; F53-M142 HydrophobicContact CD1-CE 3.67Å; F53-M142 HydrophobicContact CD2-CE 3.6Å; F53-M142 HydrophobicContact CE1-CE 3.57Å; F53-M142 HydrophobicContact CE2-CE 3.49Å; F53-M142 VanDerWaalsContact CE2-CE 3.49Å; F53-M142 HydrophobicContact CG-CE 3.69Å; F53-M142 HydrophobicContact CZ-CE 3.48Å; F53-M142 VanDerWaalsContact CZ-CE 3.48Å; I56-M142 HydrophobicContact CD1-CB 4.4Å; C62-M142 HydrophobicContact CB-CE 4.1Å; I138-M142 HydrophobicContact CG2-SD 4.38Å; I138-M142 VanDerWaalsContact O-CG 3.3Å; I138-M142 WeakPolarHBondContact O-CG 3.38Å; I138-M142 PolarHBondContact O-N 2.91Å; V139-M142 WeakPolarHBondContact O-CB 3.43Å; V139-M142 PolarHBondContact O-N 3.39Å; M142-K144 VanDerWaalsContact C-N 3.28Å; M142-K144 PolarHBondContact O-N 3.1Å; M142-K145 VanDerWaalsContact O-CB 3.31Å; M142-K145 WeakPolarHBondContact O-CB 3.29Å; M142-K145 PolarHBondContact O-N 2.78Å; M142-V156 HydrophobicContact CB-CG1 4.28Å; M142-V156 HydrophobicContact CE-CG1 3.9Å; M142-V156 HydrophobicContact CG-CG1 3.72Å; M142-V156 HydrophobicContact SD-CG1 4.3Å
143E98.6Very high98.3Very high34 Ų3459 Ų5916%0.15934%0.343CS..Hα-helixtrans-55.4-41.5179.1-175-179.5-147.300112.5P58 G59 T116 V139 N141 K145 G146P58-E143 WeakPolarHBondContact CA-OE1 3.43Å; P58-E143 HydrophobicContact CB-CG 4.16Å; G59-E143 PolarHBondContact N-OE1 2.81Å; T116-E143 VanDerWaalsContact CB-CD 3.42Å; T116-E143 WeakPolarHBondContact CB-OE1 3.38Å; T116-E143 HydrophobicContact CG2-CB 4Å; T116-E143 HydrophobicContact CG2-CG 4.02Å; T116-E143 PolarHBondContact OG1-OE1 3.31Å; V139-E143 PolarHBondContact O-N 3.42Å; N141-E143 VanDerWaalsContact C-N 3.33Å; E143-K145 PolarHBondContact O-N 3.17Å; E143-G146 PolarHBondContact O-N 3.46Å
144K98.4Very high98.2Very high158 Ų15858 Ų5869%0.68734%0.34SS*.THydrogen-bonded Turntrans-61-12.8176.6-68.1171.5-172.2179.30113.7A140 N141 M142A140-K144 WeakPolarHBondContact O-CG 3.48Å; A140-K144 PolarHBondContact O-N 3.16Å; N141-K144 PolarHBondContact O-N 2.72Å; M142-K144 VanDerWaalsContact C-N 3.28Å; M142-K144 PolarHBondContact O-N 3.1Å
145K98.5Very high98.2Very high60 Ų6059.5 Ų59.526%0.26135%0.345SS..THydrogen-bonded Turntrans-91.3-7.5175.6-49-54.9168.2-176.50112.7I12 M142 E143 C152 S153 A154 V156I12-K145 HydrophobicContact CG2-CD 4.04Å; I12-K145 HydrophobicContact CG2-CG 3.81Å; M142-K145 VanDerWaalsContact O-CB 3.31Å; M142-K145 WeakPolarHBondContact O-CB 3.29Å; M142-K145 PolarHBondContact O-N 2.78Å; E143-K145 PolarHBondContact O-N 3.17Å; K145-C152 CarbonylContact O-C 3.58Å; K145-C152 WeakPolarHBondContact O-CA 3.5Å; K145-S153 PolarHBondContact O-N 3.17Å; K145-S153 PolarHBondContact O-OG 3.1Å; K145-A154 HydrophobicContact CD-CB 4.45Å; K145-V156 HydrophobicContact CB-CG2 4.24Å; K145-V156 HydrophobicContact CG-CG2 4.38Å
146G98.4Very high98.2Very high16 Ų1658.7 Ų58.717%0.16534%0.336CS..  trans-78.8179.5177.400000114.7I56 E143I56-G146 WeakPolarHBondContact O-CA 3.32Å; E143-G146 PolarHBondContact O-N 3.46Å
147S98.5Very high98.2Very high38 Ų3856.2 Ų56.227%0.26632%0.324SS..  trans-147.517217262.20000110.2I56 S149 G150 K151I56-S147 PolarHBondContact O-N 3.24Å; I56-S147 VanDerWaalsContact O-N 3.16Å; S147-S149 PolarHBondContact O-N 2.82Å; S147-S149 PolarHBondContact OG-OG 2.94Å; S147-G150 WeakPolarHBondContact O-CA 3.2Å; S147-G150 PolarHBondContact O-N 2.91Å; S147-K151 WeakPolarHBondContact CB-O 3.16Å; S147-K151 PolarHBondContact N-O 3.08Å; S147-K151 PolarHBondContact OG-N 3.08Å; S147-K151 PolarHBondContact OG-O 3.08Å
148S97.6Very high98.3Very high118 Ų11851.8 Ų51.883%0.82529%0.293SS*.THydrogen-bonded Turntrans-60.7-28.617855.20000113.6G150S148-G150 VanDerWaalsContact C-N 3.27Å
149S97.6Very high98.3Very high87 Ų8752.9 Ų52.961%0.60831%0.305SS*.THydrogen-bonded Turntrans-80.1-9174660000113.3S147 K151S147-S149 PolarHBondContact O-N 2.82Å; S147-S149 PolarHBondContact OG-OG 2.94Å; S149-K151 VanDerWaalsContact C-N 3.29Å; S149-K151 PolarHBondContact OG-N 3.41Å
150G97.8Very high98.3Very high3 Ų355.6 Ų55.63%0.03132%0.32CS..SBendtrans86.3-8.6-173.300000114.4R55 I56 S147 S148 C152R55-G150 CarbonylContact C-O 3.58Å; R55-G150 VanDerWaalsContact CA-O 3.31Å; R55-G150 WeakPolarHBondContact CA-O 3.31Å; I56-G150 PolarHBondContact N-O 3.4Å; I56-G150 CarbonylContact O-C 3.56Å; I56-G150 VanDerWaalsContact O-CA 3.31Å; I56-G150 WeakPolarHBondContact O-CA 3.49Å; S147-G150 WeakPolarHBondContact O-CA 3.2Å; S147-G150 PolarHBondContact O-N 2.91Å; S148-G150 VanDerWaalsContact C-N 3.27Å; G150-C152 PolarHBondContact O-N 3.23Å
151K97.6Very high98.3Very high156 Ų15654.9 Ų54.968%0.67831%0.313SS*.  trans-66.5134.7177.7-175.2177.5179-179.10110.2S147 S149S147-K151 WeakPolarHBondContact CB-O 3.16Å; S147-K151 PolarHBondContact N-O 3.08Å; S147-K151 PolarHBondContact OG-N 3.08Å; S147-K151 PolarHBondContact OG-O 3.08Å; S149-K151 VanDerWaalsContact C-N 3.29Å; S149-K151 PolarHBondContact OG-N 3.41Å
152C97.6Very high98.3Very high28 Ų2852.5 Ų52.519%0.18930%0.302CS..  trans-88.3138.3178.4-56.10000111.7K145 G150 A154K145-C152 CarbonylContact O-C 3.58Å; K145-C152 WeakPolarHBondContact O-CA 3.5Å; G150-C152 PolarHBondContact O-N 3.23Å; C152-A154 VanDerWaalsContact C-N 3.34Å; C152-A154 VanDerWaalsContact CB-O 3.3Å; C152-A154 WeakPolarHBondContact CB-O 3.42Å
153S97.8Very high98.3Very high97 Ų9756.5 Ų56.568%0.67832%0.321SS*.SBendtrans-78.3-18.5174.958.20000113.3K145K145-S153 PolarHBondContact O-N 3.17Å; K145-S153 PolarHBondContact O-OG 3.1Å
154A97.8Very high98.1Very high31 Ų3160.5 Ų60.526%0.25634%0.343SS..SBendtrans-140.4153.8171.900000109.5I12 K145 C152 V156I12-A154 HydrophobicContact CG2-CB 4.06Å; K145-A154 HydrophobicContact CD-CB 4.45Å; C152-A154 VanDerWaalsContact C-N 3.34Å; C152-A154 VanDerWaalsContact CB-O 3.3Å; C152-A154 WeakPolarHBondContact CB-O 3.42Å; A154-V156 PolarHBondContact O-N 2.64Å
155K98Very high98.1Very high138 Ų13855.7 Ų55.760%0.633%0.325SS*.  trans-68.9126.1175.5-161.7-175.2179.4-179.30109.1I12 G13 V157I12-K155 CarbonylContact C-O 3.53Å; I12-K155 WeakPolarHBondContact CA-O 3.33Å; G13-K155 PolarHBondContact N-O 3.47Å; K155-V157 HydrophobicContact CB-CG2 4.46Å; K155-V157 HydrophobicContact CD-CG2 3.62Å; K155-V157 VanDerWaalsContact CE-CG2 3.5Å; K155-V157 HydrophobicContact CG-CG2 3.56Å
156V98.7Very high98.1Very high1 Ų155.4 Ų55.41%0.00633%0.329CS..EExtended strand (participates in β ladder)trans-111.7116.7174.9-177.80000107.7I10 T11 I12 S52 F53 I56 M142 K145 A154I10-V156 HydrophobicContact CG2-CG1 3.94Å; T11-V156 WeakPolarHBondContact O-CA 3.19Å; I12-V156 HydrophobicContact CG1-CG1 4.42Å; I12-V156 HydrophobicContact CG1-CG2 4.29Å; S52-V156 CarbonylContact C-O 3.57Å; S52-V156 VanDerWaalsContact CA-O 3.22Å; S52-V156 WeakPolarHBondContact CA-O 3.14Å; S52-V156 WeakPolarHBondContact CB-O 3.45Å; F53-V156 HydrophobicContact CB-CB 4.15Å; F53-V156 HydrophobicContact CB-CG1 4.18Å; F53-V156 HydrophobicContact CD2-CG1 3.8Å; F53-V156 HydrophobicContact CG-CG1 4.25Å; F53-V156 PolarHBondContact N-O 3.42Å; I56-V156 HydrophobicContact CD1-CB 4.26Å; I56-V156 HydrophobicContact CD1-CG2 3.88Å; M142-V156 HydrophobicContact CB-CG1 4.28Å; M142-V156 HydrophobicContact CE-CG1 3.9Å; M142-V156 HydrophobicContact CG-CG1 3.72Å; M142-V156 HydrophobicContact SD-CG1 4.3Å; K145-V156 HydrophobicContact CB-CG2 4.24Å; K145-V156 HydrophobicContact CG-CG2 4.38Å; A154-V156 PolarHBondContact O-N 2.64Å
157V98.8Very high98.1Very high16 Ų1657.6 Ų57.610%0.09734%0.338CS..EExtended strand (participates in β ladder)trans-126.6143.1-168.8-174.80000110.5I10 T11 S51 K155 A159I10-V157 WeakPolarHBondContact CA-O 3.28Å; T11-V157 PolarHBondContact N-O 3.4Å; T11-V157 PolarHBondContact O-N 2.85Å; S51-V157 WeakPolarHBondContact O-CG1 3.43Å; K155-V157 HydrophobicContact CB-CG2 4.46Å; K155-V157 HydrophobicContact CD-CG2 3.62Å; K155-V157 VanDerWaalsContact CE-CG2 3.5Å; K155-V157 HydrophobicContact CG-CG2 3.56Å; V157-A159 PolarHBondContact O-N 2.8Å
158I98.9Very high98.1Very high0 Ų058.8 Ų58.80%034%0.342CS..EExtended strand (participates in β ladder)trans-8193.3165.4-57.9170.5000106.5F8 D9 I10 G50 S51 F53 F112 D160 C161F8-I158 HydrophobicContact CB-CG2 4.22Å; F8-I158 HydrophobicContact CD1-CD1 4.18Å; F8-I158 HydrophobicContact CD1-CG1 4.45Å; F8-I158 HydrophobicContact CD1-CG2 3.66Å; F8-I158 HydrophobicContact CD2-CD1 4.2Å; F8-I158 HydrophobicContact CD2-CG1 4.48Å; F8-I158 HydrophobicContact CE1-CD1 4.02Å; F8-I158 HydrophobicContact CE1-CG2 4.23Å; F8-I158 HydrophobicContact CE2-CD1 4.05Å; F8-I158 HydrophobicContact CG-CD1 4.27Å; F8-I158 HydrophobicContact CG-CG1 4.3Å; F8-I158 HydrophobicContact CG-CG2 4.08Å; F8-I158 HydrophobicContact CZ-CD1 3.94Å; D9-I158 CarbonylContact O-C 3.5Å; I10-I158 HydrophobicContact CD1-CG1 4.12Å; G50-I158 WeakPolarHBondContact CA-O 3.49Å; G50-I158 PolarHBondContact N-O 2.79Å; S51-I158 PolarHBondContact O-N 3.44Å; F53-I158 HydrophobicContact CD2-CG1 4.41Å; F53-I158 HydrophobicContact CE2-CD1 4.05Å; F53-I158 HydrophobicContact CE2-CG1 3.69Å; F53-I158 HydrophobicContact CZ-CD1 4.43Å; F53-I158 HydrophobicContact CZ-CG1 4.46Å; F112-I158 HydrophobicContact CZ-CD1 4.21Å; I158-D160 WeakPolarHBondContact CG2-O 3.48Å; I158-C161 HydrophobicContact CG2-CB 3.77Å
159A98.7Very high98.1Very high44 Ų4455.1 Ų55.136%0.36431%0.312SS..EExtended strand (participates in β ladder)trans-69.3-38.1-177.400000111.8D9 T11 V157D9-A159 PolarHBondContact O-N 2.96Å; T11-A159 HydrophobicContact CG2-CB 3.75Å; V157-A159 PolarHBondContact O-N 2.8Å
160D98.8Very high98.1Very high58 Ų5852.9 Ų52.931%0.3129%0.292SS..EExtended strand (participates in β ladder)trans-145.6157.6170.6-149.57.3000111.1D9 K49 I158D9-D160 HydrophobicContact CB-CB 4.12Å; D9-D160 PolarHBondContact N-O 3.19Å; D9-D160 PolarHBondContact O-N 3.48Å; K49-D160 WeakPolarHBondContact CD-OD1 3.41Å; K49-D160 VanDerWaalsContact CE-OD1 3.22Å; K49-D160 WeakPolarHBondContact CE-OD1 3.35Å; K49-D160 IonicContact NZ-OD1 3.32Å; K49-D160 PolarHBondContact NZ-OD1 3.42Å; K49-D160 IonicContact NZ-OD2 3.68Å; I158-D160 WeakPolarHBondContact CG2-O 3.48Å
161C98.8Very high98.1Very high12 Ų1256.5 Ų56.58%0.08131%0.311CS..EExtended strand (participates in β ladder)trans-157.5157.1178.558.80000111.6F7 F8 C40 K49 I158F7-C161 VanDerWaalsContact O-CA 3.25Å; F7-C161 WeakPolarHBondContact O-CA 3.22Å; F7-C161 WeakPolarHBondContact O-CB 3.38Å; F8-C161 HydrophobicContact CD1-CB 3.51Å; F8-C161 HydrophobicContact CE1-CB 3.86Å; C40-C161 CarbonylContact O-C 3.52Å; C40-C161 VanDerWaalsContact O-C 3.3Å; C40-C161 VanDerWaalsContact O-O 3.13Å; C40-C161 PolarHBondContact O-SG 3.44Å; K49-C161 PolarHBondContact N-SG 2.84Å; I158-C161 HydrophobicContact CG2-CB 3.77Å
162G98.6Very high98.2Very high8 Ų848.8 Ų48.88%0.08228%0.283CS..EExtended strand (participates in β ladder)trans179.2-174179.800000112.7V6 F7 C40V6-G162 CarbonylContact C-O 3.57Å; V6-G162 WeakPolarHBondContact CA-O 3.37Å; V6-G162 VanDerWaalsContact CB-O 3.24Å; V6-G162 WeakPolarHBondContact CB-O 3.17Å; F7-G162 WeakPolarHBondContact CD1-O 3.44Å; F7-G162 VanDerWaalsContact CE1-CA 3.47Å; F7-G162 PolarHBondContact N-O 3.39Å; F7-G162 PolarHBondContact O-N 3.48Å; C40-G162 PolarHBondContact O-N 2.91Å
163E98.2Very high98.2Very high83 Ų8350.6 Ų50.639%0.38829%0.29SS..EExtended strand (participates in β ladder)trans-93.3150.6170.3-172.3168.8-166.700110R5 V6 R37 T41R5-E163 WeakPolarHBondContact O-CG 3.41Å; V6-E163 HydrophobicContact CG1-CB 4.5Å; R37-E163 WeakPolarHBondContact CD-OE1 3.49Å; R37-E163 WeakPolarHBondContact CD-OE2 3.47Å; R37-E163 IonicContact CZ-OE2 3.06Å; R37-E163 IonicContact NE-OE2 3.8Å; R37-E163 IonicContact NH1-OE2 3.42Å; R37-E163 PolarHBondContact NH1-OE2 2.69Å; T41-E163 HydrophobicContact CG2-CB 3.87Å
164L95.8Very high98.3Very high119 Ų11946.4 Ų46.462%0.62326%0.255SS*.  trans-98.90180-65.8174.7000112.5R5 F7 E21R5-L164 HydrophobicContact CB-CB 4.19Å; R5-L164 HydrophobicContact CB-CD1 4.06Å; R5-L164 PolarHBondContact O-N 3.33Å; F7-L164 HydrophobicContact CB-CD1 4.48Å; F7-L164 HydrophobicContact CB-CD2 4.17Å; F7-L164 HydrophobicContact CB-CG 4.35Å; F7-L164 HydrophobicContact CD1-CD2 3.53Å; F7-L164 HydrophobicContact CD1-CG 4.02Å; F7-L164 HydrophobicContact CE1-CD2 4.3Å; F7-L164 HydrophobicContact CG-CD2 4.15Å; E21-L164 HydrophobicContact CB-CD1 4.17Å; E21-L164 VanDerWaalsContact CD-CD1 3.41Å; E21-L164 HydrophobicContact CG-CD1 3.91Å; E21-L164 VanDerWaalsContact OE2-CD1 3.25Å; E21-L164 WeakPolarHBondContact OE2-CD1 3.46Å

Retrieved 164 of 164 residues in 39.7 ms (Link to these results)

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