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Peptidyl-prolyl cis-trans isomerase A-like 4E

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

AlphaFold DB , UniProt , Accession A0A075B759, Species HUMAN (Homo sapiens, Human), Gene PPIAL4E, 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
1M66.7Low92.8Very high164 Ų16446.2 Ų46.281%0.80825%0.25SS*.  0149.20-89170.5-110.300109.3A26 P30M1-A26 HydrophobicContact CB-CB 4.18Å; M1-P30 HydrophobicContact CE-CB 3.15Å; M1-P30 HydrophobicContact CE-CG 3.73Å; M1-P30 HydrophobicContact SD-CB 3.44Å; M1-P30 WeakPolarHBondContact SD-CB 3.33Å
2V83.1Confident93.3Very high131 Ų13150.2 Ų50.279%0.79426%0.259SS*.  trans-74.1136.5175.7177.80000108.9S4V2-S4 PolarHBondContact O-N 2.92Å
3N88.4Confident93.6Very high43 Ų4352.7 Ų52.723%0.2327%0.273CS..  trans-73.5106.5176.7-77.7-20.6000110.3L24 A26 D27N3-L24 VanDerWaalsContact CB-O 3.26Å; N3-L24 WeakPolarHBondContact CB-O 3.47Å; N3-L24 PolarHBondContact OD1-O 3.06Å; N3-L24 VanDerWaalsContact OD1-O 3.07Å; N3-A26 WeakPolarHBondContact OD1-CA 3.26Å; N3-A26 PolarHBondContact OD1-N 2.82Å; N3-D27 PolarHBondContact ND2-OD1 3.45Å; N3-D27 PolarHBondContact OD1-N 3.07Å; N3-D27 PolarHBondContact OD1-OD1 3.17Å; N3-D27 VanDerWaalsContact OD1-OD1 3.06Å
4S93.2Very high93.8Very high25 Ų2553.2 Ų53.218%0.17530%0.298CS..  trans-70.7150.9175.3-54.80000111.7V2 L24V2-S4 PolarHBondContact O-N 2.92Å; S4-L24 PolarHBondContact O-N 3.31Å
5V97.8Very high94.1Very high35 Ų3559.3 Ų59.321%0.21232%0.32CS..EExtended strand (participates in β ladder)trans-110.4127.9169.2-172.30000108I22 K133 Q163 F164V5-I22 CarbonylContact C-O 3.47Å; V5-I22 VanDerWaalsContact CA-O 3.27Å; V5-I22 WeakPolarHBondContact CA-O 3.44Å; V5-I22 WeakPolarHBondContact CG1-O 3.48Å; V5-K133 HydrophobicContact CG1-CD 4.46Å; V5-Q163 WeakPolarHBondContact O-CG 3.48Å; V5-F164 HydrophobicContact CB-CD2 3.89Å; V5-F164 HydrophobicContact CG1-CD2 3.48Å; V5-F164 VanDerWaalsContact CG1-CD2 3.48Å; V5-F164 HydrophobicContact CG1-CE2 3.71Å; V5-F164 PolarHBondContact O-N 2.83Å
6V98.4Very high94.4Very high0 Ų063.1 Ų63.10%035%0.349CS..EExtended strand (participates in β ladder)trans-112161.2173-60.70000110.1S21 I22 L24 F36 R37 G162 Q163V6-S21 CarbonylContact O-C 3.57Å; V6-S21 WeakPolarHBondContact O-CA 3.3Å; V6-I22 HydrophobicContact CG2-CB 3.83Å; V6-I22 HydrophobicContact CG2-CD1 4.35Å; V6-I22 HydrophobicContact CG2-CG2 4.16Å; V6-I22 PolarHBondContact N-O 2.79Å; V6-I22 PolarHBondContact O-N 2.74Å; V6-L24 HydrophobicContact CG1-CD1 4.02Å; V6-L24 HydrophobicContact CG2-CD1 4.37Å; V6-L24 HydrophobicContact CG2-CD2 4.32Å; V6-L24 HydrophobicContact CG2-CG 4.42Å; V6-F36 HydrophobicContact CG2-CD1 4.04Å; V6-F36 HydrophobicContact CG2-CE1 3.75Å; V6-R37 HydrophobicContact CG1-CB 4.49Å; V6-R37 HydrophobicContact CG1-CG 4.15Å; V6-G162 CarbonylContact C-O 3.5Å; V6-G162 WeakPolarHBondContact CA-O 3.45Å; V6-G162 WeakPolarHBondContact CB-O 3.5Å; V6-Q163 HydrophobicContact CG1-CB 4.38Å; V6-Q163 HydrophobicContact CG1-CG 4.44Å
7F98.5Very high94.6Very high24 Ų2461.6 Ų61.611%0.10534%0.34CS..EExtended strand (participates in β ladder)trans-124.8151.3175.168.6-90.4000111.4E9 R19 I20 C161 G162 F164F7-E9 HydrophobicContact CD2-CG 4.21Å; F7-E9 HydrophobicContact CE2-CG 4.24Å; F7-R19 HydrophobicContact CB-CG 4.18Å; F7-R19 HydrophobicContact CD2-CG 4.36Å; F7-I20 WeakPolarHBondContact CA-O 3.22Å; F7-I20 WeakPolarHBondContact CB-O 3.44Å; F7-C161 WeakPolarHBondContact O-CA 2.91Å; F7-C161 WeakPolarHBondContact O-CB 3.2Å; F7-G162 WeakPolarHBondContact CD1-O 3.49Å; F7-G162 VanDerWaalsContact CE1-CA 3.47Å; F7-G162 PolarHBondContact N-O 2.89Å; F7-G162 PolarHBondContact O-N 2.96Å; F7-F164 HydrophobicContact CB-CD2 4.41Å; F7-F164 HydrophobicContact CB-CE2 3.62Å; F7-F164 HydrophobicContact CB-CZ 3.86Å; F7-F164 HydrophobicContact CD1-CD2 4.44Å; F7-F164 HydrophobicContact CD1-CE2 4.36Å; F7-F164 HydrophobicContact CG-CE2 4.47Å
8F98.7Very high94.8Very high0 Ų059.3 Ų59.30%033%0.332CS..EExtended strand (participates in β ladder)trans-122.9129.1163.3-65.4-21.5000109.9I10 R19 I20 I22 F36 Y48 F112 I158 C161F8-I10 HydrophobicContact CB-CD1 3.68Å; F8-I10 HydrophobicContact CB-CG1 4.45Å; F8-R19 VanDerWaalsContact O-CA 3.3Å; F8-R19 WeakPolarHBondContact O-CA 3.01Å; F8-I20 HydrophobicContact CB-CD1 4.31Å; F8-I20 HydrophobicContact CB-CG1 3.91Å; F8-I20 HydrophobicContact CD2-CD1 4.25Å; F8-I20 PolarHBondContact N-O 3.49Å; F8-I20 VanDerWaalsContact N-O 3.07Å; F8-I20 PolarHBondContact O-N 2.78Å; F8-I22 HydrophobicContact CD2-CD1 3.74Å; F8-I22 HydrophobicContact CE2-CD1 3.81Å; F8-I22 HydrophobicContact CG-CD1 4.2Å; F8-I22 HydrophobicContact CZ-CD1 4.33Å; F8-F36 HydrophobicContact CE1-CE1 4.42Å; F8-F36 HydrophobicContact CE1-CZ 4.39Å; F8-F36 HydrophobicContact CE2-CE1 4.35Å; F8-F36 AromaticContact CE2-CZ 3.72Å; F8-F36 HydrophobicContact CE2-CZ 3.72Å; F8-F36 AromaticContact CZ-CE1 3.73Å; F8-F36 HydrophobicContact CZ-CE1 3.73Å; F8-F36 HydrophobicContact CZ-CE2 4.24Å; F8-F36 AromaticContact CZ-CZ 3.33Å; F8-F36 HydrophobicContact CZ-CZ 3.33Å; F8-Y48 AromaticContact CE1-CD2 3.95Å; F8-Y48 HydrophobicContact CE1-CD2 3.95Å; F8-Y48 AromaticContact CZ-CD2 3.77Å; F8-Y48 HydrophobicContact CZ-CD2 3.77Å; F8-Y48 HydrophobicContact CZ-CE2 4.25Å; F8-Y48 HydrophobicContact CZ-CG 4.39Å; F8-F112 HydrophobicContact CD2-CZ 4.44Å; F8-F112 HydrophobicContact CE2-CE1 4.23Å; F8-F112 AromaticContact CE2-CE2 4Å; F8-F112 HydrophobicContact CE2-CE2 4Å; F8-F112 AromaticContact CE2-CZ 3.46Å; F8-F112 HydrophobicContact CE2-CZ 3.46Å; F8-F112 VanDerWaalsContact CE2-CZ 3.46Å; F8-F112 HydrophobicContact CZ-CE1 4.4Å; F8-F112 HydrophobicContact CZ-CZ 4.07Å; F8-I158 HydrophobicContact CB-CG2 4.15Å; F8-I158 HydrophobicContact CD1-CD1 4.44Å; F8-I158 HydrophobicContact CD1-CG2 3.87Å; F8-I158 HydrophobicContact CD2-CD1 3.9Å; F8-I158 HydrophobicContact CD2-CG1 4.27Å; F8-I158 HydrophobicContact CE1-CD1 4.4Å; F8-I158 HydrophobicContact CE1-CG2 4.47Å; F8-I158 HydrophobicContact CE2-CD1 3.83Å; F8-I158 HydrophobicContact CG-CD1 4.23Å; F8-I158 HydrophobicContact CG-CG1 4.34Å; F8-I158 HydrophobicContact CG-CG2 4.02Å; F8-I158 HydrophobicContact CZ-CD1 4.07Å; F8-C161 HydrophobicContact CD1-CB 3.42Å; F8-C161 VanDerWaalsContact CD1-CB 3.42Å; F8-C161 HydrophobicContact CE1-CB 3.75Å
9E98.6Very high95Very high66 Ų6661.7 Ų61.731%0.30834%0.336SS..EExtended strand (participates in β ladder)trans-87.5113163.3-61-162.2148.400109F7 R19 I158 A159 D160F7-E9 HydrophobicContact CD2-CG 4.21Å; F7-E9 HydrophobicContact CE2-CG 4.24Å; E9-R19 HydrophobicContact CG-CB 4.49Å; E9-R19 HydrophobicContact CG-CG 4.18Å; E9-R19 IonicContact OE1-CZ 2.74Å; E9-R19 VanDerWaalsContact OE1-CZ 3.26Å; E9-R19 IonicContact OE1-NE 3.49Å; E9-R19 PolarHBondContact OE1-NE 3.42Å; E9-R19 VanDerWaalsContact OE1-NE 3.13Å; E9-R19 IonicContact OE1-NH2 2.79Å; E9-R19 PolarHBondContact OE1-NH2 2.99Å; E9-I158 CarbonylContact O-C 3.52Å; E9-I158 WeakPolarHBondContact O-CA 3.41Å; E9-A159 PolarHBondContact O-N 3.23Å; E9-D160 HydrophobicContact CB-CB 4.17Å; E9-D160 HydrophobicContact CG-CB 4.09Å; E9-D160 PolarHBondContact N-O 2.63Å
10I98.7Very high95.2Very high2 Ų258.7 Ų58.71%0.0132%0.319CS..EExtended strand (participates in β ladder)trans-95.6132.5-177-51.9-56.4000109.2F8 L17 G18 F53 I138 M142 I156 T157 I158F8-I10 HydrophobicContact CB-CD1 3.68Å; F8-I10 HydrophobicContact CB-CG1 4.45Å; I10-L17 HydrophobicContact CB-CB 4.37Å; I10-L17 HydrophobicContact CG2-CB 4.15Å; I10-L17 HydrophobicContact CG2-CD2 3.88Å; I10-L17 WeakPolarHBondContact O-CB 3.41Å; I10-L17 PolarHBondContact O-N 3.28Å; I10-G18 PolarHBondContact N-O 2.87Å; I10-G18 PolarHBondContact O-N 3.33Å; I10-F53 HydrophobicContact CD1-CE2 3.79Å; I10-F53 HydrophobicContact CD1-CZ 4.43Å; I10-I138 HydrophobicContact CB-CG2 4.26Å; I10-I138 HydrophobicContact CG1-CG2 4.22Å; I10-M142 HydrophobicContact CG1-SD 4.4Å; I10-M142 HydrophobicContact CG2-CG 4.25Å; I10-M142 HydrophobicContact CG2-SD 4.08Å; I10-I156 HydrophobicContact CG2-CG2 3.63Å; I10-T157 WeakPolarHBondContact CA-O 3.35Å; I10-I158 HydrophobicContact CD1-CG1 4.18Å
11T98.7Very high95.3Very high18 Ų1856 Ų5611%0.1131%0.305CS..EExtended strand (participates in β ladder)trans-120155.1170.856.40000110.9K15 I156 T157 A159T11-K15 CarbonylContact C-O 3.52Å; T11-K15 WeakPolarHBondContact CA-O 3.11Å; T11-K15 WeakPolarHBondContact CB-O 3.36Å; T11-I156 CarbonylContact O-C 3.53Å; T11-I156 VanDerWaalsContact O-CA 3.32Å; T11-I156 WeakPolarHBondContact O-CA 3.21Å; T11-T157 PolarHBondContact N-O 3.19Å; T11-T157 PolarHBondContact O-N 3.02Å; T11-T157 PolarHBondContact OG1-O 2.94Å; T11-A159 HydrophobicContact CG2-CB 3.48Å; T11-A159 VanDerWaalsContact CG2-CB 3.48Å
12R98.1Very high96.8Very high94 Ų9448.2 Ų48.236%0.35527%0.266SS..EExtended strand (participates in β ladder)trans-122.7114.8172.7175.4-169.568.6176.6-6.1108.1G14 K15 F145 K154 I156R12-G14 PolarHBondContact O-N 3Å; R12-K15 PolarHBondContact N-O 3.08Å; R12-K15 WeakPolarHBondContact O-CB 3.37Å; R12-K15 PolarHBondContact O-N 3.01Å; R12-F145 VanDerWaalsContact CD-CE1 3.43Å; R12-F145 HydrophobicContact CG-CE2 4.36Å; R12-F145 HydrophobicContact CG-CZ 4.4Å; R12-K154 HydrophobicContact CG-CB 3.68Å; R12-K154 HydrophobicContact CG-CD 4.33Å; R12-K154 HydrophobicContact CG-CG 3.98Å; R12-I156 HydrophobicContact CB-CD1 3.92Å; R12-I156 HydrophobicContact CG-CD1 3.88Å
13D97.7Very high97.5Very high83 Ų8346.4 Ų46.444%0.44425%0.248SC..THydrogen-bonded Turntrans49.342.4-174.1-63.3-6.9000111.5K15 K154 K155D13-K15 PolarHBondContact O-N 3.19Å; D13-K154 WeakPolarHBondContact OD2-CD 3.32Å; D13-K154 WeakPolarHBondContact OD2-CE 3.47Å; D13-K154 IonicContact OD2-NZ 2.77Å; D13-K154 PolarHBondContact OD2-NZ 3.04Å; D13-K155 PolarHBondContact N-O 3.14Å; D13-K155 PolarHBondContact OD1-N 2.84Å
14G97.1Very high98Very high60 Ų6044.4 Ų44.462%0.61924%0.237SC*.THydrogen-bonded Turntrans76.5-10-177.900000115.7R12R12-G14 PolarHBondContact O-N 3Å
15K98.1Very high98.2Very high144 Ų14443.8 Ų43.863%0.62623%0.232SC*.EExtended strand (participates in β ladder)trans-84.3137175.6-62.4-175179.2-177.60110.7T11 R12 D13 L17T11-K15 CarbonylContact C-O 3.52Å; T11-K15 WeakPolarHBondContact CA-O 3.11Å; T11-K15 WeakPolarHBondContact CB-O 3.36Å; R12-K15 PolarHBondContact N-O 3.08Å; R12-K15 WeakPolarHBondContact O-CB 3.37Å; R12-K15 PolarHBondContact O-N 3.01Å; D13-K15 PolarHBondContact O-N 3.19Å; K15-L17 PolarHBondContact O-N 3.06Å
16P98.1Very high98.1Very high121 Ų12142.7 Ų42.779%0.78623%0.226SC*.EExtended strand (participates in β ladder)trans-55128.6176-26.134.9000112.1
17L98Very high98Very high37 Ų3746 Ų4619%0.19424%0.244CC..EExtended strand (participates in β ladder)trans-100.2-38.6169.3-17264.7000110.1I10 K15 I138 A141 M142 F145I10-L17 HydrophobicContact CB-CB 4.37Å; I10-L17 HydrophobicContact CG2-CB 4.15Å; I10-L17 HydrophobicContact CG2-CD2 3.88Å; I10-L17 WeakPolarHBondContact O-CB 3.41Å; I10-L17 PolarHBondContact O-N 3.28Å; K15-L17 PolarHBondContact O-N 3.06Å; L17-I138 HydrophobicContact CD2-CG2 4.23Å; L17-I138 HydrophobicContact CG-CG2 4.27Å; L17-I138 WeakPolarHBondContact O-CD1 3.27Å; L17-A141 HydrophobicContact CD1-CB 4.29Å; L17-A141 HydrophobicContact CD2-CB 4.46Å; L17-M142 HydrophobicContact CD2-CG 3.74Å; L17-F145 HydrophobicContact CD1-CE2 4.28Å; L17-F145 HydrophobicContact CD2-CE2 4.32Å
18G98.3Very high97.8Very high20 Ų2050.6 Ų50.621%0.20626%0.264CS..EExtended strand (participates in β ladder)trans155.7-179.917500000112.1I10I10-G18 PolarHBondContact N-O 2.87Å; I10-G18 PolarHBondContact O-N 3.33Å
19R98.5Very high97.7Very high105 Ų10550.6 Ų50.640%0.39626%0.264SS..EExtended strand (participates in β ladder)trans-113.7134.4174.7-173.3-173.3-80.2-165.5-5.6109.4F7 F8 E9 R135F7-R19 HydrophobicContact CB-CG 4.18Å; F7-R19 HydrophobicContact CD2-CG 4.36Å; F8-R19 VanDerWaalsContact O-CA 3.3Å; F8-R19 WeakPolarHBondContact O-CA 3.01Å; E9-R19 HydrophobicContact CG-CB 4.49Å; E9-R19 HydrophobicContact CG-CG 4.18Å; E9-R19 IonicContact OE1-CZ 2.74Å; E9-R19 VanDerWaalsContact OE1-CZ 3.26Å; E9-R19 IonicContact OE1-NE 3.49Å; E9-R19 PolarHBondContact OE1-NE 3.42Å; E9-R19 VanDerWaalsContact OE1-NE 3.13Å; E9-R19 IonicContact OE1-NH2 2.79Å; E9-R19 PolarHBondContact OE1-NH2 2.99Å; R19-R135 WeakPolarHBondContact O-CB 3.26Å
20I98.4Very high97.6Very high1 Ų149 Ų491%0.00526%0.259CS..EExtended strand (participates in β ladder)trans-108.9145.7170.960.9175.7000109.9F7 F8 I22 I114 V132 R135 I138F7-I20 WeakPolarHBondContact CA-O 3.22Å; F7-I20 WeakPolarHBondContact CB-O 3.44Å; F8-I20 HydrophobicContact CB-CD1 4.31Å; F8-I20 HydrophobicContact CB-CG1 3.91Å; F8-I20 HydrophobicContact CD2-CD1 4.25Å; F8-I20 PolarHBondContact N-O 3.49Å; F8-I20 VanDerWaalsContact N-O 3.07Å; F8-I20 PolarHBondContact O-N 2.78Å; I20-I22 HydrophobicContact CD1-CD1 4.02Å; I20-I22 HydrophobicContact CD1-CG1 4.29Å; I20-I22 HydrophobicContact CG1-CD1 4.32Å; I20-I22 HydrophobicContact CG1-CG1 4.44Å; I20-I114 HydrophobicContact CD1-CD1 3.99Å; I20-V132 HydrophobicContact CB-CG1 4.34Å; I20-V132 HydrophobicContact CD1-CG2 4.46Å; I20-R135 HydrophobicContact CG2-CB 4.31Å; I20-R135 WeakPolarHBondContact CG2-O 3.42Å; I20-I138 HydrophobicContact CG2-CB 3.63Å; I20-I138 HydrophobicContact CG2-CG1 4.13Å; I20-I138 HydrophobicContact CG2-CG2 3.9Å
21S98.2Very high97.6Very high3 Ų355.4 Ų55.42%0.02129%0.287CS..EExtended strand (participates in β ladder)trans-107.3140.4167.865.90000109.5V6 V132 K133 E134V6-S21 CarbonylContact O-C 3.57Å; V6-S21 WeakPolarHBondContact O-CA 3.3Å; S21-V132 CarbonylContact O-C 3.52Å; S21-V132 WeakPolarHBondContact O-CA 3.37Å; S21-K133 PolarHBondContact O-N 3.47Å; S21-E134 PolarHBondContact N-O 3.49Å; S21-E134 VanDerWaalsContact OG-CB 3.26Å; S21-E134 WeakPolarHBondContact OG-CB 3.19Å; S21-E134 PolarHBondContact OG-N 3.35Å; S21-E134 PolarHBondContact OG-OE2 3.21Å
22I98.6Very high97.5Very high0 Ų054.6 Ų54.60%028%0.282CS..EExtended strand (participates in β ladder)trans-128121.4-171.8-64.3157.5000108V5 V6 F8 I20 L24 F36 L98 K131 V132V5-I22 CarbonylContact C-O 3.47Å; V5-I22 VanDerWaalsContact CA-O 3.27Å; V5-I22 WeakPolarHBondContact CA-O 3.44Å; V5-I22 WeakPolarHBondContact CG1-O 3.48Å; V6-I22 HydrophobicContact CG2-CB 3.83Å; V6-I22 HydrophobicContact CG2-CD1 4.35Å; V6-I22 HydrophobicContact CG2-CG2 4.16Å; V6-I22 PolarHBondContact N-O 2.79Å; V6-I22 PolarHBondContact O-N 2.74Å; F8-I22 HydrophobicContact CD2-CD1 3.74Å; F8-I22 HydrophobicContact CE2-CD1 3.81Å; F8-I22 HydrophobicContact CG-CD1 4.2Å; F8-I22 HydrophobicContact CZ-CD1 4.33Å; I20-I22 HydrophobicContact CD1-CD1 4.02Å; I20-I22 HydrophobicContact CD1-CG1 4.29Å; I20-I22 HydrophobicContact CG1-CD1 4.32Å; I20-I22 HydrophobicContact CG1-CG1 4.44Å; I22-L24 HydrophobicContact CG2-CD2 3.84Å; I22-F36 HydrophobicContact CD1-CE1 4.35Å; I22-L98 HydrophobicContact CD1-CD2 3.99Å; I22-L98 HydrophobicContact CG1-CD1 4.28Å; I22-L98 HydrophobicContact CG1-CD2 4.32Å; I22-L98 HydrophobicContact CG2-CD1 3.62Å; I22-L98 HydrophobicContact CG2-CD2 3.67Å; I22-L98 HydrophobicContact CG2-CG 4.29Å; I22-K131 WeakPolarHBondContact CA-O 3.46Å; I22-V132 HydrophobicContact CG1-CG2 4.4Å
23K98.2Very high97.5Very high93 Ų9350.2 Ų50.240%0.40427%0.266SS..EExtended strand (participates in β ladder)trans-87.3127.6170.9-178.7176.9-178.7176.50109.4G130 K131 K133K23-G130 CarbonylContact O-C 3.56Å; K23-G130 WeakPolarHBondContact O-CA 3.42Å; K23-K131 PolarHBondContact N-O 2.89Å; K23-K131 PolarHBondContact O-N 3.41Å; K23-K133 HydrophobicContact CB-CB 4.34Å
24L98.2Very high97.6Very high1 Ų149.1 Ų49.11%0.00526%0.258CS..EExtended strand (participates in β ladder)trans-95.4145.1176.1-53.1178.4000110.6N3 S4 V6 I22 A26 A33 F36 R37 F129N3-L24 VanDerWaalsContact CB-O 3.26Å; N3-L24 WeakPolarHBondContact CB-O 3.47Å; N3-L24 PolarHBondContact OD1-O 3.06Å; N3-L24 VanDerWaalsContact OD1-O 3.07Å; S4-L24 PolarHBondContact O-N 3.31Å; V6-L24 HydrophobicContact CG1-CD1 4.02Å; V6-L24 HydrophobicContact CG2-CD1 4.37Å; V6-L24 HydrophobicContact CG2-CD2 4.32Å; V6-L24 HydrophobicContact CG2-CG 4.42Å; I22-L24 HydrophobicContact CG2-CD2 3.84Å; L24-A26 VanDerWaalsContact C-N 3.3Å; L24-A26 PolarHBondContact O-N 3.05Å; L24-A33 HydrophobicContact CB-CB 4.02Å; L24-F36 HydrophobicContact CD1-CD1 4.26Å; L24-F36 HydrophobicContact CD2-CB 4.5Å; L24-F36 HydrophobicContact CD2-CD1 3.61Å; L24-F36 HydrophobicContact CD2-CE1 4.16Å; L24-F36 HydrophobicContact CD2-CG 4.31Å; L24-R37 HydrophobicContact CD1-CB 3.81Å; L24-R37 HydrophobicContact CD1-CG 4.46Å; L24-F129 HydrophobicContact CD2-CD2 4.11Å; L24-F129 HydrophobicContact CD2-CE2 4.06Å
25F97.2Very high97.6Very high13 Ų1346.3 Ų46.36%0.05723%0.229CC..  trans-92.949.7-178.6-53.2-39.5000112.4D27 K28 I29 R90 F129 G130 K131F25-D27 PolarHBondContact O-N 2.79Å; F25-D27 VanDerWaalsContact O-N 3.08Å; F25-K28 PolarHBondContact O-N 3.2Å; F25-I29 HydrophobicContact CB-CD1 4.38Å; F25-I29 HydrophobicContact CB-CG1 4.12Å; F25-I29 WeakPolarHBondContact O-CG1 3.28Å; F25-I29 PolarHBondContact O-N 2.77Å; F25-R90 VanDerWaalsContact CE2-NE 3.27Å; F25-F129 WeakPolarHBondContact CD2-O 3.13Å; F25-F129 PolarHBondContact N-O 3.14Å; F25-G130 VanDerWaalsContact CE2-CA 3.5Å; F25-K131 HydrophobicContact CE1-CB 4.43Å; F25-K131 HydrophobicContact CZ-CB 3.86Å
26A96.2Very high97.6Very high11 Ų1139.4 Ų39.49%0.09120%0.199CC..THydrogen-bonded Turntrans-59.2-18.8-179.700000113.9M1 N3 L24 K28 P30 A33M1-A26 HydrophobicContact CB-CB 4.18Å; N3-A26 WeakPolarHBondContact OD1-CA 3.26Å; N3-A26 PolarHBondContact OD1-N 2.82Å; L24-A26 VanDerWaalsContact C-N 3.3Å; L24-A26 PolarHBondContact O-N 3.05Å; A26-K28 VanDerWaalsContact C-N 3.29Å; A26-P30 WeakPolarHBondContact O-CB 3.44Å; A26-P30 WeakPolarHBondContact O-CD 3.43Å; A26-A33 HydrophobicContact CB-CB 3.76Å
27D95.1Very high97.6Very high71 Ų7135 Ų3538%0.3817%0.166SC..THydrogen-bonded Turntrans-71.8-20.1172.371.1-64.8000114N3 F25N3-D27 PolarHBondContact ND2-OD1 3.45Å; N3-D27 PolarHBondContact OD1-N 3.07Å; N3-D27 PolarHBondContact OD1-OD1 3.17Å; N3-D27 VanDerWaalsContact OD1-OD1 3.06Å; F25-D27 PolarHBondContact O-N 2.79Å; F25-D27 VanDerWaalsContact O-N 3.08Å
28K94.7Very high97.6Very high119 Ų11933.2 Ų33.252%0.51716%0.157SC..THydrogen-bonded Turntrans-114.1-30.3-178.4-58.3-52.2-179.9-161.40113.9F25 A26 N87F25-K28 PolarHBondContact O-N 3.2Å; A26-K28 VanDerWaalsContact C-N 3.29Å; K28-N87 PolarHBondContact O-ND2 2.96Å
29I96.6Very high97.6Very high1 Ų132.3 Ų32.31%0.00515%0.147CC..  trans-145.865.3-174.245.3160.9000109.5F25 K31 T32 A33 E86 N87 V127 F129F25-I29 HydrophobicContact CB-CD1 4.38Å; F25-I29 HydrophobicContact CB-CG1 4.12Å; F25-I29 WeakPolarHBondContact O-CG1 3.28Å; F25-I29 PolarHBondContact O-N 2.77Å; I29-K31 VanDerWaalsContact C-N 3.3Å; I29-K31 PolarHBondContact O-N 3.1Å; I29-T32 HydrophobicContact CD1-CG2 4.44Å; I29-T32 PolarHBondContact O-N 3.09Å; I29-A33 VanDerWaalsContact O-CB 3.3Å; I29-A33 WeakPolarHBondContact O-CB 3.39Å; I29-A33 PolarHBondContact O-N 3.21Å; I29-E86 VanDerWaalsContact C-CD 3.42Å; I29-E86 WeakPolarHBondContact CA-OE2 3.4Å; I29-E86 HydrophobicContact CB-CB 4.36Å; I29-E86 HydrophobicContact CB-CG 4.25Å; I29-E86 WeakPolarHBondContact CB-OE2 3.34Å; I29-E86 HydrophobicContact CG2-CB 4.03Å; I29-E86 HydrophobicContact CG2-CG 4.05Å; I29-N87 WeakPolarHBondContact CG2-ND2 3.4Å; I29-V127 HydrophobicContact CD1-CG1 3.99Å; I29-V127 HydrophobicContact CG2-CG1 4.34Å; I29-F129 HydrophobicContact CD1-CB 3.14Å
30P97.1Very high97.6Very high32 Ų3227.3 Ų27.321%0.20813%0.128CC..Hα-helixtrans-57.1-37.6-176.121.1-34.1000114.4M1 A26 E34 E86M1-P30 HydrophobicContact CE-CB 3.15Å; M1-P30 HydrophobicContact CE-CG 3.73Å; M1-P30 HydrophobicContact SD-CB 3.44Å; M1-P30 WeakPolarHBondContact SD-CB 3.33Å; A26-P30 WeakPolarHBondContact O-CB 3.44Å; A26-P30 WeakPolarHBondContact O-CD 3.43Å; P30-E34 WeakPolarHBondContact O-CB 3.32Å; P30-E34 PolarHBondContact O-N 3.19Å; P30-E86 WeakPolarHBondContact CD-OE1 3.16Å; P30-E86 VanDerWaalsContact CG-OE1 3.22Å; P30-E86 WeakPolarHBondContact CG-OE1 3.37Å
31K97.7Very high97.6Very high137 Ų13728.9 Ų28.960%0.59614%0.138SC*.Hα-helixtrans-67.5-46-178.7-66.5-176.9176.5-179.60111.5I29 E34 N35 Y79 E86I29-K31 VanDerWaalsContact C-N 3.3Å; I29-K31 PolarHBondContact O-N 3.1Å; K31-E34 PolarHBondContact O-N 2.87Å; K31-N35 PolarHBondContact O-N 2.74Å; K31-Y79 WeakPolarHBondContact CA-OH 3.46Å; K31-Y79 HydrophobicContact CB-CE2 4.34Å; K31-Y79 WeakPolarHBondContact O-CE2 3.48Å; K31-Y79 PolarHBondContact O-OH 2.81Å; K31-E86 WeakPolarHBondContact CA-OE2 3.24Å; K31-E86 WeakPolarHBondContact CB-OE2 3.42Å; K31-E86 PolarHBondContact N-OE1 3.47Å; K31-E86 PolarHBondContact N-OE2 2.89Å
32T98.2Very high97.6Very high0 Ų029.5 Ų29.50%015%0.145CC..Hα-helixtrans-65.8-43.4178.1-53.30000111.1I29 E34 N35 F36 F83 E86 M100 V127 F129I29-T32 HydrophobicContact CD1-CG2 4.44Å; I29-T32 PolarHBondContact O-N 3.09Å; T32-E34 PolarHBondContact O-N 3.46Å; T32-N35 PolarHBondContact O-N 2.84Å; T32-F36 PolarHBondContact O-N 2.97Å; T32-F36 VanDerWaalsContact O-N 3.15Å; T32-F83 HydrophobicContact CG2-CE2 4.32Å; T32-F83 HydrophobicContact CG2-CZ 4.21Å; T32-E86 PolarHBondContact N-OE2 3.03Å; T32-M100 HydrophobicContact CG2-CG 3.68Å; T32-M100 HydrophobicContact CG2-SD 3.72Å; T32-V127 HydrophobicContact CG2-CG1 4.04Å; T32-F129 HydrophobicContact CG2-CB 3.55Å; T32-F129 HydrophobicContact CG2-CD1 4.03Å; T32-F129 HydrophobicContact CG2-CG 3.82Å
33A98.2Very high97.5Very high2 Ų234.3 Ų34.32%0.01717%0.168CC..Hα-helixtrans-62.4-42.8177.500000111.8L24 A26 I29 F36 R37L24-A33 HydrophobicContact CB-CB 4.02Å; A26-A33 HydrophobicContact CB-CB 3.76Å; I29-A33 VanDerWaalsContact O-CB 3.3Å; I29-A33 WeakPolarHBondContact O-CB 3.39Å; I29-A33 PolarHBondContact O-N 3.21Å; A33-F36 PolarHBondContact O-N 3.44Å; A33-R37 WeakPolarHBondContact O-CB 3.29Å; A33-R37 PolarHBondContact O-N 2.91Å
34E97.9Very high97.4Very high61 Ų6135.3 Ų35.329%0.28517%0.172SC..Hα-helixtrans-66.5-40.4179.3178.555-159.700112.2P30 K31 T32 F36 R37 A38 I78P30-E34 WeakPolarHBondContact O-CB 3.32Å; P30-E34 PolarHBondContact O-N 3.19Å; K31-E34 PolarHBondContact O-N 2.87Å; T32-E34 PolarHBondContact O-N 3.46Å; E34-F36 VanDerWaalsContact C-N 3.32Å; E34-F36 PolarHBondContact O-N 2.92Å; E34-R37 PolarHBondContact O-N 2.77Å; E34-R37 IonicContact OE1-CZ 3.81Å; E34-R37 IonicContact OE1-NE 3.59Å; E34-R37 IonicContact OE1-NH2 2.71Å; E34-R37 PolarHBondContact OE1-NH2 2.86Å; E34-R37 IonicContact OE2-CZ 3.53Å; E34-R37 IonicContact OE2-NE 3.57Å; E34-R37 PolarHBondContact OE2-NE 3.28Å; E34-R37 IonicContact OE2-NH2 3.57Å; E34-R37 PolarHBondContact OE2-NH2 3.3Å; E34-A38 VanDerWaalsContact O-CB 3.3Å; E34-A38 WeakPolarHBondContact O-CB 3.24Å; E34-A38 PolarHBondContact O-N 3.49Å; E34-I78 HydrophobicContact CG-CD1 3.99Å
35N98.3Very high97.3Very high0 Ų038.9 Ų38.90%021%0.209CC..Hα-helixtrans-55.4-49172.2176.369.1000111.3K31 T32 L39 S77 I78 Y79 F83 G109K31-N35 PolarHBondContact O-N 2.74Å; T32-N35 PolarHBondContact O-N 2.84Å; N35-L39 WeakPolarHBondContact O-CB 3.4Å; N35-L39 WeakPolarHBondContact O-CG 3.5Å; N35-L39 PolarHBondContact O-N 3.46Å; N35-S77 WeakPolarHBondContact OD1-CA 3.15Å; N35-S77 VanDerWaalsContact OD1-CB 3.32Å; N35-S77 WeakPolarHBondContact OD1-CB 3.44Å; N35-I78 HydrophobicContact CB-CD1 4.43Å; N35-I78 HydrophobicContact CB-CG1 4.14Å; N35-I78 PolarHBondContact OD1-N 3.07Å; N35-Y79 HydrophobicContact CB-CE2 3.84Å; N35-F83 HydrophobicContact CB-CE1 4.31Å; N35-F83 HydrophobicContact CB-CZ 4.3Å; N35-F83 WeakPolarHBondContact ND2-CE1 3.46Å; N35-G109 PolarHBondContact ND2-O 3.39Å
36F98.5Very high97.2Very high0 Ų040.3 Ų40.30%022%0.215CC..Hα-helixtrans-67.3-40-179.7-165.3-91.8000113.1V6 F8 I22 L24 T32 A33 E34 S40 Y48 L98 F112 F129V6-F36 HydrophobicContact CG2-CD1 4.04Å; V6-F36 HydrophobicContact CG2-CE1 3.75Å; F8-F36 HydrophobicContact CE1-CE1 4.42Å; F8-F36 HydrophobicContact CE1-CZ 4.39Å; F8-F36 HydrophobicContact CE2-CE1 4.35Å; F8-F36 AromaticContact CE2-CZ 3.72Å; F8-F36 HydrophobicContact CE2-CZ 3.72Å; F8-F36 AromaticContact CZ-CE1 3.73Å; F8-F36 HydrophobicContact CZ-CE1 3.73Å; F8-F36 HydrophobicContact CZ-CE2 4.24Å; F8-F36 AromaticContact CZ-CZ 3.33Å; F8-F36 HydrophobicContact CZ-CZ 3.33Å; I22-F36 HydrophobicContact CD1-CE1 4.35Å; L24-F36 HydrophobicContact CD1-CD1 4.26Å; L24-F36 HydrophobicContact CD2-CB 4.5Å; L24-F36 HydrophobicContact CD2-CD1 3.61Å; L24-F36 HydrophobicContact CD2-CE1 4.16Å; L24-F36 HydrophobicContact CD2-CG 4.31Å; T32-F36 PolarHBondContact O-N 2.97Å; T32-F36 VanDerWaalsContact O-N 3.15Å; A33-F36 PolarHBondContact O-N 3.44Å; E34-F36 VanDerWaalsContact C-N 3.32Å; E34-F36 PolarHBondContact O-N 2.92Å; F36-S40 WeakPolarHBondContact O-CB 3.11Å; F36-S40 PolarHBondContact O-N 3.43Å; F36-S40 PolarHBondContact O-OG 3.03Å; F36-Y48 AromaticContact CD2-CE2 3.75Å; F36-Y48 HydrophobicContact CD2-CE2 3.75Å; F36-Y48 AromaticContact CD2-CZ 3.93Å; F36-Y48 WeakPolarHBondContact CD2-OH 3.13Å; F36-Y48 HydrophobicContact CE1-CE2 4.49Å; F36-Y48 AromaticContact CE2-CE2 3.7Å; F36-Y48 HydrophobicContact CE2-CE2 3.7Å; F36-Y48 AromaticContact CE2-CZ 3.95Å; F36-Y48 HydrophobicContact CG-CE2 4.19Å; F36-Y48 HydrophobicContact CZ-CE2 4.12Å; F36-L98 HydrophobicContact CE1-CD2 4.11Å; F36-L98 HydrophobicContact CE2-CD2 4.23Å; F36-L98 HydrophobicContact CZ-CD2 3.64Å; F36-F112 HydrophobicContact CD2-CD1 4.43Å; F36-F112 HydrophobicContact CE2-CB 4.22Å; F36-F112 AromaticContact CE2-CD1 3.55Å; F36-F112 HydrophobicContact CE2-CD1 3.55Å; F36-F112 HydrophobicContact CE2-CD2 4.03Å; F36-F112 AromaticContact CE2-CE1 3.83Å; F36-F112 HydrophobicContact CE2-CE1 3.83Å; F36-F112 HydrophobicContact CE2-CE2 4.3Å; F36-F112 AromaticContact CE2-CG 3.66Å; F36-F112 HydrophobicContact CE2-CG 3.66Å; F36-F112 HydrophobicContact CE2-CZ 4.23Å; F36-F112 HydrophobicContact CZ-CD1 4.39Å; F36-F112 HydrophobicContact CZ-CD2 4.41Å; F36-F112 HydrophobicContact CZ-CE1 4.29Å; F36-F112 HydrophobicContact CZ-CE2 4.34Å; F36-F112 HydrophobicContact CZ-CG 4.46Å; F36-F112 HydrophobicContact CZ-CZ 4.29Å; F36-F129 HydrophobicContact CB-CD2 4.31Å; F36-F129 HydrophobicContact CB-CE2 3.79Å; F36-F129 HydrophobicContact CB-CZ 4.41Å; F36-F129 AromaticContact CD1-CE2 3.88Å; F36-F129 HydrophobicContact CD1-CE2 3.88Å; F36-F129 HydrophobicContact CD2-CE1 4.4Å; F36-F129 AromaticContact CD2-CE2 3.36Å; F36-F129 HydrophobicContact CD2-CE2 3.36Å; F36-F129 AromaticContact CD2-CZ 3.28Å; F36-F129 HydrophobicContact CD2-CZ 3.28Å; F36-F129 HydrophobicContact CE1-CE2 4.25Å; F36-F129 AromaticContact CE2-CE2 3.79Å; F36-F129 HydrophobicContact CE2-CE2 3.79Å; F36-F129 AromaticContact CE2-CZ 3.48Å; F36-F129 HydrophobicContact CE2-CZ 3.48Å; F36-F129 VanDerWaalsContact CE2-CZ 3.48Å; F36-F129 HydrophobicContact CG-CD2 4.34Å; F36-F129 AromaticContact CG-CE2 3.39Å; F36-F129 HydrophobicContact CG-CE2 3.39Å; F36-F129 AromaticContact CG-CZ 3.85Å; F36-F129 HydrophobicContact CG-CZ 3.85Å; F36-F129 HydrophobicContact CZ-CE2 4.19Å; F36-F129 HydrophobicContact CZ-CZ 4.18Å
37R98.2Very high97.3Very high28 Ų2843.3 Ų43.311%0.10622%0.224CC..Hα-helixtrans-62.2-51.4177.5-171.6-155.970.268.65.4111.1V6 L24 A33 E34 L39 S40 T41 E43 Q163V6-R37 HydrophobicContact CG1-CB 4.49Å; V6-R37 HydrophobicContact CG1-CG 4.15Å; L24-R37 HydrophobicContact CD1-CB 3.81Å; L24-R37 HydrophobicContact CD1-CG 4.46Å; A33-R37 WeakPolarHBondContact O-CB 3.29Å; A33-R37 PolarHBondContact O-N 2.91Å; E34-R37 PolarHBondContact O-N 2.77Å; E34-R37 IonicContact OE1-CZ 3.81Å; E34-R37 IonicContact OE1-NE 3.59Å; E34-R37 IonicContact OE1-NH2 2.71Å; E34-R37 PolarHBondContact OE1-NH2 2.86Å; E34-R37 IonicContact OE2-CZ 3.53Å; E34-R37 IonicContact OE2-NE 3.57Å; E34-R37 PolarHBondContact OE2-NE 3.28Å; E34-R37 IonicContact OE2-NH2 3.57Å; E34-R37 PolarHBondContact OE2-NH2 3.3Å; R37-L39 VanDerWaalsContact C-N 3.33Å; R37-L39 PolarHBondContact O-N 3.29Å; R37-S40 WeakPolarHBondContact O-CA 3.44Å; R37-S40 VanDerWaalsContact O-CB 3.3Å; R37-S40 WeakPolarHBondContact O-CB 3.36Å; R37-S40 PolarHBondContact O-N 3.15Å; R37-T41 PolarHBondContact O-N 3.4Å; R37-E43 IonicContact CZ-OE1 2.63Å; R37-E43 IonicContact CZ-OE2 3.13Å; R37-E43 IonicContact NH1-OE2 2.63Å; R37-E43 PolarHBondContact NH1-OE2 2.72Å; R37-E43 IonicContact NH2-OE1 2.79Å; R37-E43 PolarHBondContact NH2-OE1 3.31Å; R37-E43 IonicContact NH2-OE2 3.26Å; R37-E43 PolarHBondContact NH2-OE2 3.12Å; R37-Q163 VanDerWaalsContact NH1-OE1 3.09Å
38A98.1Very high97.5Very high0 Ų039.9 Ų39.90%021%0.206CC..Hα-helixtrans-65-35.6-179.400000112.4E34 S40 T41 G42 E43 K44 I78E34-A38 VanDerWaalsContact O-CB 3.3Å; E34-A38 WeakPolarHBondContact O-CB 3.24Å; E34-A38 PolarHBondContact O-N 3.49Å; A38-S40 VanDerWaalsContact C-N 3.28Å; A38-S40 PolarHBondContact O-N 2.78Å; A38-T41 PolarHBondContact O-N 2.86Å; A38-T41 PolarHBondContact O-OG1 2.89Å; A38-G42 WeakPolarHBondContact O-CA 3.26Å; A38-G42 PolarHBondContact O-N 3.43Å; A38-E43 HydrophobicContact CB-CG 4.17Å; A38-K44 HydrophobicContact CB-CG 4.31Å; A38-I78 HydrophobicContact CB-CD1 4.01Å; A38-I78 HydrophobicContact CB-CG2 3.78Å
39L98.2Very high97.6Very high0 Ų039.2 Ų39.20%020%0.203CC..Hα-helixtrans-69-25.1170.7-72.1175.2000113N35 R37 F46 R47 Y48 F67 I78N35-L39 WeakPolarHBondContact O-CB 3.4Å; N35-L39 WeakPolarHBondContact O-CG 3.5Å; N35-L39 PolarHBondContact O-N 3.46Å; R37-L39 VanDerWaalsContact C-N 3.33Å; R37-L39 PolarHBondContact O-N 3.29Å; L39-F46 HydrophobicContact CD2-CD2 3.43Å; L39-F46 VanDerWaalsContact CD2-CD2 3.43Å; L39-F46 HydrophobicContact CD2-CE2 3.46Å; L39-F46 VanDerWaalsContact CD2-CE2 3.46Å; L39-R47 CarbonylContact O-C 3.46Å; L39-R47 WeakPolarHBondContact O-CA 3.49Å; L39-R47 WeakPolarHBondContact O-CB 3.28Å; L39-Y48 HydrophobicContact CB-CD2 3.83Å; L39-Y48 HydrophobicContact CB-CE1 4.15Å; L39-Y48 HydrophobicContact CB-CE2 3.38Å; L39-Y48 HydrophobicContact CB-CG 4.39Å; L39-Y48 HydrophobicContact CD1-CE1 4.09Å; L39-Y48 HydrophobicContact CD1-CE2 4.34Å; L39-Y48 VanDerWaalsContact CD1-OH 3.26Å; L39-Y48 WeakPolarHBondContact CD1-OH 3.17Å; L39-Y48 WeakPolarHBondContact O-CD2 3.41Å; L39-Y48 PolarHBondContact O-N 2.88Å; L39-F67 HydrophobicContact CD1-CE1 4.21Å; L39-F67 HydrophobicContact CD2-CE1 3.54Å; L39-F67 HydrophobicContact CD2-CZ 3.65Å; L39-F67 HydrophobicContact CG-CE1 4.43Å; L39-I78 HydrophobicContact CD2-CG2 4.33Å; L39-I78 HydrophobicContact CG-CG2 4.16Å
40S98.3Very high97.7Very high0 Ų041.6 Ų41.60%023%0.228CC..Hα-helixtrans-76.3-39.8173.4-57.80000111.7F36 R37 A38 R47 C161 G162F36-S40 WeakPolarHBondContact O-CB 3.11Å; F36-S40 PolarHBondContact O-N 3.43Å; F36-S40 PolarHBondContact O-OG 3.03Å; R37-S40 WeakPolarHBondContact O-CA 3.44Å; R37-S40 VanDerWaalsContact O-CB 3.3Å; R37-S40 WeakPolarHBondContact O-CB 3.36Å; R37-S40 PolarHBondContact O-N 3.15Å; A38-S40 VanDerWaalsContact C-N 3.28Å; A38-S40 PolarHBondContact O-N 2.78Å; S40-R47 PolarHBondContact O-NH2 3.2Å; S40-C161 CarbonylContact O-C 3.39Å; S40-C161 PolarHBondContact O-SG 3.17Å; S40-G162 PolarHBondContact O-N 3.17Å
41T98Very high97.7Very high35 Ų3540.3 Ų40.322%0.21522%0.22CC..Hα-helixtrans-80.3-34.3179.461.50000112.9R37 A38 E43 R47 Q163R37-T41 PolarHBondContact O-N 3.4Å; A38-T41 PolarHBondContact O-N 2.86Å; A38-T41 PolarHBondContact O-OG1 2.89Å; T41-E43 VanDerWaalsContact C-N 3.34Å; T41-E43 WeakPolarHBondContact OG1-CG 3.27Å; T41-E43 PolarHBondContact OG1-N 2.98Å; T41-E43 PolarHBondContact OG1-OE2 2.92Å; T41-E43 VanDerWaalsContact OG1-OE2 3.12Å; T41-R47 PolarHBondContact O-NE 3Å; T41-R47 PolarHBondContact O-NH1 3.45Å; T41-R47 PolarHBondContact O-NH2 3.3Å; T41-Q163 HydrophobicContact CG2-CB 3.8Å
42G97.4Very high97.7Very high16 Ų1634.4 Ų34.417%0.16520%0.196CC..THydrogen-bonded Turntrans77.616.5-174.500000115.5A38 K44 G45 R47A38-G42 WeakPolarHBondContact O-CA 3.26Å; A38-G42 PolarHBondContact O-N 3.43Å; G42-K44 PolarHBondContact O-N 2.86Å; G42-G45 PolarHBondContact O-N 2.97Å; G42-R47 VanDerWaalsContact CA-CB 3.49Å
43E97Very high97.7Very high101 Ų10134.5 Ų34.547%0.47220%0.196SC..THydrogen-bonded Turntrans-60.6-16.6178.466.1-174.1-134.500113.9R37 A38 T41R37-E43 IonicContact CZ-OE1 2.63Å; R37-E43 IonicContact CZ-OE2 3.13Å; R37-E43 IonicContact NH1-OE2 2.63Å; R37-E43 PolarHBondContact NH1-OE2 2.72Å; R37-E43 IonicContact NH2-OE1 2.79Å; R37-E43 PolarHBondContact NH2-OE1 3.31Å; R37-E43 IonicContact NH2-OE2 3.26Å; R37-E43 PolarHBondContact NH2-OE2 3.12Å; A38-E43 HydrophobicContact CB-CG 4.17Å; T41-E43 VanDerWaalsContact C-N 3.34Å; T41-E43 WeakPolarHBondContact OG1-CG 3.27Å; T41-E43 PolarHBondContact OG1-N 2.98Å; T41-E43 PolarHBondContact OG1-OE2 2.92Å; T41-E43 VanDerWaalsContact OG1-OE2 3.12Å
44K95.7Very high97.7Very high114 Ų11436 Ų3650%0.49620%0.203SC..THydrogen-bonded Turntrans-92.29.3174.4-56.4-59.1-178.2-177.40113.7A38 G42 F46 I78A38-K44 HydrophobicContact CB-CG 4.31Å; G42-K44 PolarHBondContact O-N 2.86Å; K44-F46 VanDerWaalsContact C-N 3.33Å; K44-F46 HydrophobicContact CB-CD1 4.45Å; K44-F46 HydrophobicContact CB-CE1 3.94Å; K44-F46 HydrophobicContact CB-CZ 4.11Å; K44-F46 VanDerWaalsContact O-CD1 3.23Å; K44-F46 WeakPolarHBondContact O-CD1 3.45Å; K44-F46 WeakPolarHBondContact O-CE1 3.38Å; K44-F46 PolarHBondContact O-N 2.71Å; K44-I78 HydrophobicContact CB-CG2 4.46Å; K44-I78 HydrophobicContact CG-CB 4.21Å; K44-I78 HydrophobicContact CG-CG2 3.91Å
45G96.2Very high97.7Very high76 Ų7637.2 Ų37.278%0.78421%0.205SC*.SBendtrans84.7-2.1178.800000115.1G42G42-G45 PolarHBondContact O-N 2.97Å
46F96.4Very high97.7Very high43 Ų4337.2 Ų37.219%0.18921%0.205CC..  trans-141.1149.6173.952.5-88.3000109.9L39 K44 F67 K76 I78L39-F46 HydrophobicContact CD2-CD2 3.43Å; L39-F46 VanDerWaalsContact CD2-CD2 3.43Å; L39-F46 HydrophobicContact CD2-CE2 3.46Å; L39-F46 VanDerWaalsContact CD2-CE2 3.46Å; K44-F46 VanDerWaalsContact C-N 3.33Å; K44-F46 HydrophobicContact CB-CD1 4.45Å; K44-F46 HydrophobicContact CB-CE1 3.94Å; K44-F46 HydrophobicContact CB-CZ 4.11Å; K44-F46 VanDerWaalsContact O-CD1 3.23Å; K44-F46 WeakPolarHBondContact O-CD1 3.45Å; K44-F46 WeakPolarHBondContact O-CE1 3.38Å; K44-F46 PolarHBondContact O-N 2.71Å; F46-F67 HydrophobicContact CB-CE2 4.07Å; F46-F67 HydrophobicContact CD2-CE1 4.49Å; F46-F67 AromaticContact CD2-CE2 3.77Å; F46-F67 HydrophobicContact CD2-CE2 3.77Å; F46-F67 AromaticContact CD2-CZ 3.5Å; F46-F67 HydrophobicContact CD2-CZ 3.5Å; F46-F67 HydrophobicContact CE2-CZ 4.14Å; F46-F67 HydrophobicContact CG-CE2 4.27Å; F46-F67 HydrophobicContact CG-CZ 4.42Å; F46-K76 HydrophobicContact CD1-CD 4.4Å; F46-K76 HydrophobicContact CD2-CD 4.1Å; F46-K76 HydrophobicContact CD2-CG 4.35Å; F46-K76 HydrophobicContact CE1-CD 4.39Å; F46-K76 HydrophobicContact CE2-CD 4.06Å; F46-K76 HydrophobicContact CE2-CG 3.94Å; F46-K76 HydrophobicContact CG-CD 4.25Å; F46-K76 HydrophobicContact CZ-CD 4.21Å; F46-K76 HydrophobicContact CZ-CG 4.23Å; F46-I78 HydrophobicContact CE2-CG2 4.35Å; F46-I78 HydrophobicContact CZ-CG2 4.47Å
47R97.5Very high97.6Very high73 Ų7338.3 Ų38.328%0.27521%0.21SC..  trans-161.2171-169.164-174.1-53.6-171.6-2.9114.8L39 S40 T41 G42 K49 C161L39-R47 CarbonylContact O-C 3.46Å; L39-R47 WeakPolarHBondContact O-CA 3.49Å; L39-R47 WeakPolarHBondContact O-CB 3.28Å; S40-R47 PolarHBondContact O-NH2 3.2Å; T41-R47 PolarHBondContact O-NE 3Å; T41-R47 PolarHBondContact O-NH1 3.45Å; T41-R47 PolarHBondContact O-NH2 3.3Å; G42-R47 VanDerWaalsContact CA-CB 3.49Å; R47-K49 VanDerWaalsContact C-N 3.33Å; R47-K49 HydrophobicContact CG-CB 3.85Å; R47-K49 PolarHBondContact O-N 3.5Å; R47-C161 PolarHBondContact NH2-O 2.8Å; R47-C161 PolarHBondContact NH2-SG 2.73Å
48Y98.5Very high97.6Very high0 Ų039.7 Ų39.70%022%0.223CC..SBendtrans-72.5-17.6176.2-65.1-48.9000115.3F8 F36 L39 G50 S51 F67 S110 F112F8-Y48 AromaticContact CE1-CD2 3.95Å; F8-Y48 HydrophobicContact CE1-CD2 3.95Å; F8-Y48 AromaticContact CZ-CD2 3.77Å; F8-Y48 HydrophobicContact CZ-CD2 3.77Å; F8-Y48 HydrophobicContact CZ-CE2 4.25Å; F8-Y48 HydrophobicContact CZ-CG 4.39Å; F36-Y48 AromaticContact CD2-CE2 3.75Å; F36-Y48 HydrophobicContact CD2-CE2 3.75Å; F36-Y48 AromaticContact CD2-CZ 3.93Å; F36-Y48 WeakPolarHBondContact CD2-OH 3.13Å; F36-Y48 HydrophobicContact CE1-CE2 4.49Å; F36-Y48 AromaticContact CE2-CE2 3.7Å; F36-Y48 HydrophobicContact CE2-CE2 3.7Å; F36-Y48 AromaticContact CE2-CZ 3.95Å; F36-Y48 HydrophobicContact CG-CE2 4.19Å; F36-Y48 HydrophobicContact CZ-CE2 4.12Å; L39-Y48 HydrophobicContact CB-CD2 3.83Å; L39-Y48 HydrophobicContact CB-CE1 4.15Å; L39-Y48 HydrophobicContact CB-CE2 3.38Å; L39-Y48 HydrophobicContact CB-CG 4.39Å; L39-Y48 HydrophobicContact CD1-CE1 4.09Å; L39-Y48 HydrophobicContact CD1-CE2 4.34Å; L39-Y48 VanDerWaalsContact CD1-OH 3.26Å; L39-Y48 WeakPolarHBondContact CD1-OH 3.17Å; L39-Y48 WeakPolarHBondContact O-CD2 3.41Å; L39-Y48 PolarHBondContact O-N 2.88Å; Y48-G50 PolarHBondContact O-N 3.08Å; Y48-S51 VanDerWaalsContact O-CB 3.27Å; Y48-S51 WeakPolarHBondContact O-CB 3.43Å; Y48-S51 PolarHBondContact O-N 3.02Å; Y48-S51 PolarHBondContact O-OG 3.13Å; Y48-F67 AromaticContact CD1-CD1 3.93Å; Y48-F67 HydrophobicContact CD1-CD1 3.93Å; Y48-F67 HydrophobicContact CD1-CE1 4.39Å; Y48-F67 HydrophobicContact CE1-CD1 4.15Å; Y48-F67 HydrophobicContact CE1-CE1 4.26Å; Y48-S110 WeakPolarHBondContact CE1-O 3.2Å; Y48-S110 PolarHBondContact OH-O 3.27Å; Y48-F112 HydrophobicContact CD1-CE1 4.36Å; Y48-F112 HydrophobicContact CE1-CD1 4.23Å; Y48-F112 HydrophobicContact CE1-CE1 4.05Å; Y48-F112 HydrophobicContact CE2-CE1 4.5Å
49K98.1Very high97.5Very high104 Ų10441.9 Ų41.945%0.45225%0.245SC..THydrogen-bonded Turntrans-56126.1179.2-176.5174.2-173.9149.60110.4R47 S51 A159 D160 C161R47-K49 VanDerWaalsContact C-N 3.33Å; R47-K49 HydrophobicContact CG-CB 3.85Å; R47-K49 PolarHBondContact O-N 3.5Å; K49-S51 VanDerWaalsContact C-N 3.3Å; K49-A159 WeakPolarHBondContact CE-O 3.42Å; K49-A159 WeakPolarHBondContact CG-O 3.34Å; K49-D160 WeakPolarHBondContact CD-OD1 3.4Å; K49-D160 VanDerWaalsContact CE-OD1 3.32Å; K49-D160 WeakPolarHBondContact CE-OD1 3.36Å; K49-D160 IonicContact NZ-OD1 2.89Å; K49-D160 PolarHBondContact NZ-OD1 2.6Å; K49-C161 PolarHBondContact N-SG 3.44Å
50G97.5Very high97.4Very high51 Ų5143.7 Ų43.753%0.52625%0.253SS..THydrogen-bonded Turntrans85.4-10.4-177.200000115Y48 I158Y48-G50 PolarHBondContact O-N 3.08Å; G50-I158 PolarHBondContact N-O 2.94Å
51S97.9Very high97.4Very high6 Ų643.8 Ų43.84%0.04225%0.254CS..  trans-75.7159.517574.30000111.9Y48 K49 T157 I158Y48-S51 VanDerWaalsContact O-CB 3.27Å; Y48-S51 WeakPolarHBondContact O-CB 3.43Å; Y48-S51 PolarHBondContact O-N 3.02Å; Y48-S51 PolarHBondContact O-OG 3.13Å; K49-S51 VanDerWaalsContact C-N 3.3Å; S51-T157 WeakPolarHBondContact O-CA 3.17Å; S51-T157 VanDerWaalsContact O-CG2 3.32Å; S51-T157 WeakPolarHBondContact O-CG2 3.33Å; S51-I158 PolarHBondContact O-N 2.87Å
52C97.6Very high97.4Very high13 Ų1342.1 Ų42.19%0.08824%0.244CC..BIsolated β-bridgetrans-116.9159.7-176.965.70000113.5H54 G64 I156C52-H54 PolarHBondContact O-N 3.02Å; C52-G64 WeakPolarHBondContact O-CA 3.3Å; C52-I156 CarbonylContact C-O 3.46Å; C52-I156 WeakPolarHBondContact CA-O 3.37Å; C52-I156 WeakPolarHBondContact CB-O 3.31Å
53F98.4Very high97.5Very high1 Ų142.5 Ų42.50%0.00424%0.241CC..  trans-81.792.7161-67-94.2000107.7I10 R55 I56 C62 Q63 F112 I114 M142 I156 I158I10-F53 HydrophobicContact CD1-CE2 3.79Å; I10-F53 HydrophobicContact CD1-CZ 4.43Å; F53-R55 VanDerWaalsContact C-N 3.27Å; F53-R55 PolarHBondContact O-N 3.34Å; F53-I56 HydrophobicContact CB-CD1 4.14Å; F53-I56 HydrophobicContact CB-CG1 4.21Å; F53-C62 HydrophobicContact CD1-CB 3.93Å; F53-C62 HydrophobicContact CE1-CB 4.33Å; F53-Q63 CarbonylContact C-O 3.53Å; F53-Q63 WeakPolarHBondContact CA-O 3.3Å; F53-F112 AromaticContact CE1-CE2 3.86Å; F53-F112 HydrophobicContact CE1-CE2 3.86Å; F53-F112 HydrophobicContact CE1-CZ 4Å; F53-F112 HydrophobicContact CZ-CE2 4.14Å; F53-F112 AromaticContact CZ-CZ 4Å; F53-F112 HydrophobicContact CZ-CZ 4Å; F53-I114 HydrophobicContact CE1-CD1 4.03Å; F53-I114 HydrophobicContact CE1-CG1 4.31Å; F53-I114 HydrophobicContact CZ-CD1 4.1Å; F53-M142 HydrophobicContact CB-CE 4.28Å; F53-M142 HydrophobicContact CD1-CE 3.6Å; F53-M142 HydrophobicContact CD2-CE 3.56Å; F53-M142 HydrophobicContact CE1-CE 3.69Å; F53-M142 HydrophobicContact CE2-CE 3.66Å; F53-M142 HydrophobicContact CG-CE 3.52Å; F53-M142 HydrophobicContact CZ-CE 3.72Å; F53-I156 HydrophobicContact CB-CB 4.22Å; F53-I156 HydrophobicContact CB-CG2 4.33Å; F53-I156 HydrophobicContact CD2-CG2 3.85Å; F53-I156 HydrophobicContact CG-CG2 4.4Å; F53-I156 PolarHBondContact N-O 3Å; F53-I158 HydrophobicContact CD2-CG1 4.45Å; F53-I158 HydrophobicContact CE2-CD1 4.07Å; F53-I158 HydrophobicContact CE2-CG1 3.69Å; F53-I158 HydrophobicContact CZ-CD1 4.32Å; F53-I158 HydrophobicContact CZ-CG1 4.38Å
54H97.3Very high97.5Very high35 Ų3537.7 Ų37.716%0.16222%0.219CC..  trans-77.3-15.5-174.459-92.2000112.6C52 Q63 G72 Q111C52-H54 PolarHBondContact O-N 3.02Å; H54-Q63 PolarHBondContact N-O 3.04Å; H54-G72 VanDerWaalsContact NE2-CA 3.28Å; H54-G72 WeakPolarHBondContact NE2-CA 3.39Å; H54-Q111 PolarHBondContact CE1-OE1 3.37Å
55R97.9Very high97.6Very high85 Ų8532.2 Ų32.232%0.32120%0.195SC..EExtended strand (participates in β ladder)trans-138.1119.6-178.3-171.1-173.6175.2-141.31.4110.7F53 M61 Q63 S150F53-R55 VanDerWaalsContact C-N 3.27Å; F53-R55 PolarHBondContact O-N 3.34Å; R55-M61 HydrophobicContact CG-CE 4.05Å; R55-Q63 HydrophobicContact CB-CB 4.15Å; R55-Q63 PolarHBondContact N-O 2.77Å; R55-Q63 VanDerWaalsContact NH1-OE1 3.09Å; R55-Q63 PolarHBondContact O-N 2.81Å; R55-S150 WeakPolarHBondContact CA-O 3.11Å; R55-S150 VanDerWaalsContact CG-CB 3.46Å
56I98.3Very high97.7Very high0 Ų028.6 Ų28.60%016%0.158CC..EExtended strand (participates in β ladder)trans-133.2121.9178.6-57.8177000108.4F53 C62 M142 G146 Y147 S150 T152 I156F53-I56 HydrophobicContact CB-CD1 4.14Å; F53-I56 HydrophobicContact CB-CG1 4.21Å; I56-C62 HydrophobicContact CG1-CB 4.36Å; I56-M142 HydrophobicContact CD1-CB 4.43Å; I56-G146 WeakPolarHBondContact O-CA 3.17Å; I56-Y147 PolarHBondContact O-N 2.79Å; I56-S150 PolarHBondContact N-O 3.17Å; I56-T152 HydrophobicContact CB-CG2 3.99Å; I56-T152 HydrophobicContact CD1-CG2 3.83Å; I56-T152 HydrophobicContact CG1-CG2 3.73Å; I56-I156 HydrophobicContact CD1-CB 4.24Å; I56-I156 HydrophobicContact CD1-CG1 3.74Å
57I97.9Very high97.7Very high23 Ų2328.8 Ų28.812%0.11816%0.158CC..EExtended strand (participates in β ladder)trans-121.6112.1178.2-61.2175.3000107.9F60 M61I57-F60 HydrophobicContact CB-CB 4.01Å; I57-F60 HydrophobicContact CB-CD1 4.07Å; I57-F60 HydrophobicContact CD1-CD1 3.91Å; I57-F60 HydrophobicContact CD1-CE1 4.42Å; I57-F60 HydrophobicContact CG2-CB 3.79Å; I57-F60 HydrophobicContact CG2-CD1 4.18Å; I57-F60 PolarHBondContact O-N 3.41Å; I57-M61 HydrophobicContact CB-CE 4.2Å; I57-M61 HydrophobicContact CD1-CE 3.66Å; I57-M61 HydrophobicContact CG1-CE 3.88Å; I57-M61 PolarHBondContact N-O 3.37Å; I57-M61 PolarHBondContact O-N 3.19Å; I57-M61 VanDerWaalsContact O-N 3.1Å
58P97.5Very high97.6Very high57 Ų5728 Ų2837%0.3716%0.162SC..THydrogen-bonded Turntrans-57.3137.4178.7-24.233.1000112.3F60 E143P58-F60 PolarHBondContact O-N 3.34Å; P58-E143 VanDerWaalsContact CA-OE1 3.31Å; P58-E143 WeakPolarHBondContact CA-OE1 3.3Å
59G95.9Very high97.4Very high46 Ų4634.2 Ų34.247%0.47419%0.185SC..THydrogen-bonded Turntrans71.89.2-175.600000114A117 E143G59-A117 WeakPolarHBondContact O-CB 3.45Å; G59-E143 PolarHBondContact N-OE1 2.78Å
60F97.3Very high97.1Very high38 Ų3833.5 Ų33.517%0.16719%0.191CC..THydrogen-bonded Turntrans-129.4-78.2178.3-179.3-149.2000111.8I57 P58 A116 T119 W121 L122I57-F60 HydrophobicContact CB-CB 4.01Å; I57-F60 HydrophobicContact CB-CD1 4.07Å; I57-F60 HydrophobicContact CD1-CD1 3.91Å; I57-F60 HydrophobicContact CD1-CE1 4.42Å; I57-F60 HydrophobicContact CG2-CB 3.79Å; I57-F60 HydrophobicContact CG2-CD1 4.18Å; I57-F60 PolarHBondContact O-N 3.41Å; P58-F60 PolarHBondContact O-N 3.34Å; F60-A116 PolarHBondContact O-N 2.79Å; F60-T119 HydrophobicContact CD2-CG2 3.48Å; F60-T119 VanDerWaalsContact CD2-CG2 3.48Å; F60-T119 HydrophobicContact CE2-CG2 3.75Å; F60-W121 HydrophobicContact CD2-CH2 4.45Å; F60-W121 AromaticContact CD2-CZ2 3.52Å; F60-W121 HydrophobicContact CD2-CZ2 3.52Å; F60-W121 AromaticContact CE2-CE2 3.83Å; F60-W121 AromaticContact CE2-CZ2 3.57Å; F60-W121 HydrophobicContact CE2-CZ2 3.57Å; F60-W121 AromaticContact CE2-NE1 3.55Å; F60-W121 HydrophobicContact CG-CZ2 4.45Å; F60-W121 AromaticContact CZ-NE1 3.93Å; F60-L122 HydrophobicContact CE2-CD1 3.85Å; F60-L122 HydrophobicContact CE2-CG 4.46Å; F60-L122 HydrophobicContact CZ-CD1 4.18Å
61M97.4Very high96.9Very high2 Ų236 Ų361%0.0119%0.192CC..EExtended strand (participates in β ladder)trans-165.4162-174.259.678.1-14300114.2R55 I57 Q63 F113 I114R55-M61 HydrophobicContact CG-CE 4.05Å; I57-M61 HydrophobicContact CB-CE 4.2Å; I57-M61 HydrophobicContact CD1-CE 3.66Å; I57-M61 HydrophobicContact CG1-CE 3.88Å; I57-M61 PolarHBondContact N-O 3.37Å; I57-M61 PolarHBondContact O-N 3.19Å; I57-M61 VanDerWaalsContact O-N 3.1Å; M61-Q63 HydrophobicContact CE-CB 4.44Å; M61-Q63 HydrophobicContact SD-CB 3.56Å; M61-Q63 VanDerWaalsContact SD-CB 3.56Å; M61-F113 HydrophobicContact CB-CB 4.07Å; M61-F113 HydrophobicContact CB-CD2 4.02Å; M61-F113 HydrophobicContact CB-CG 4.35Å; M61-F113 HydrophobicContact CG-CB 4.2Å; M61-F113 HydrophobicContact CG-CD2 4.37Å; M61-F113 HydrophobicContact CG-CG 4.4Å; M61-F113 HydrophobicContact SD-CB 3.94Å; M61-I114 CarbonylContact C-O 3.5Å; M61-I114 VanDerWaalsContact CA-O 3.22Å; M61-I114 WeakPolarHBondContact CA-O 3.13Å; M61-I114 WeakPolarHBondContact CB-O 3.34Å
62C98.4Very high96.6Very high0 Ų036.9 Ų36.90%020%0.203CC..EExtended strand (participates in β ladder)trans-112.5106.8169.5-60.20000108.8F53 I56 F113 I114 M142F53-C62 HydrophobicContact CD1-CB 3.93Å; F53-C62 HydrophobicContact CE1-CB 4.33Å; I56-C62 HydrophobicContact CG1-CB 4.36Å; C62-F113 CarbonylContact O-C 3.58Å; C62-F113 VanDerWaalsContact O-CA 3.26Å; C62-F113 WeakPolarHBondContact O-CA 3.45Å; C62-I114 PolarHBondContact N-O 2.92Å; C62-I114 PolarHBondContact O-N 2.89Å; C62-M142 HydrophobicContact CB-CE 3.75Å
63Q98.5Very high96.5Very high24 Ų2440.3 Ų40.311%0.11222%0.223CC..EExtended strand (participates in β ladder)trans-97.6134-179.8173.5179.1000111.4F53 H54 R55 M61 F112 F113F53-Q63 CarbonylContact C-O 3.53Å; F53-Q63 WeakPolarHBondContact CA-O 3.3Å; H54-Q63 PolarHBondContact N-O 3.04Å; R55-Q63 HydrophobicContact CB-CB 4.15Å; R55-Q63 PolarHBondContact N-O 2.77Å; R55-Q63 VanDerWaalsContact NH1-OE1 3.09Å; R55-Q63 PolarHBondContact O-N 2.81Å; M61-Q63 HydrophobicContact CE-CB 4.44Å; M61-Q63 HydrophobicContact SD-CB 3.56Å; M61-Q63 VanDerWaalsContact SD-CB 3.56Å; Q63-F112 WeakPolarHBondContact CA-O 3.5Å; Q63-F113 HydrophobicContact CB-CB 4Å
64G98.2Very high96.3Very high0 Ų040.2 Ų40.20%022%0.223CC..EExtended strand (participates in β ladder)trans-153.5-159.8-179.300000111.3C52 D66 Q111 F112C52-G64 WeakPolarHBondContact O-CA 3.3Å; G64-D66 VanDerWaalsContact C-N 3.32Å; G64-Q111 WeakPolarHBondContact O-CA 3.42Å; G64-F112 PolarHBondContact N-O 3.34Å; G64-F112 PolarHBondContact O-N 2.97Å
65G97.8Very high96.1Very high0 Ų039.6 Ų39.60%022%0.221CC..  trans85.32.2179.100000114.9F67 S110G65-F67 WeakPolarHBondContact O-CD1 3.42Å; G65-F67 PolarHBondContact O-N 2.89Å; G65-S110 CarbonylContact O-C 3.46Å; G65-S110 WeakPolarHBondContact O-CB 3.18Å; G65-S110 PolarHBondContact O-OG 2.89Å
66D97.4Very high96Very high0 Ų039.5 Ų39.50%022%0.223CC..BIsolated β-bridgetrans-83.691.1169.9-167.6-18.6000110.3G64 T68 R69 G72 T73 G74 Q111G64-D66 VanDerWaalsContact C-N 3.32Å; D66-T68 PolarHBondContact OD1-N 3.5Å; D66-R69 VanDerWaalsContact OD1-C 3.24Å; D66-R69 PolarHBondContact OD1-N 2.74Å; D66-R69 VanDerWaalsContact OD1-O 3.05Å; D66-G72 VanDerWaalsContact OD2-C 3.27Å; D66-G72 WeakPolarHBondContact OD2-CA 3.47Å; D66-G72 PolarHBondContact OD2-N 3.09Å; D66-T73 PolarHBondContact OD2-N 2.99Å; D66-T73 VanDerWaalsContact OD2-N 3.14Å; D66-G74 VanDerWaalsContact OD1-CA 3.22Å; D66-G74 WeakPolarHBondContact OD1-CA 3.45Å; D66-G74 WeakPolarHBondContact OD2-CA 3.47Å; D66-G74 PolarHBondContact OD2-N 2.91Å; D66-Q111 HydrophobicContact CB-CG 4.02Å
67F96.1Very high96Very high46 Ų4639.5 Ų39.520%0.20222%0.223CC..  trans-96.6-1.9177.559.7-103.4000113.4L39 F46 Y48 G65 K76L39-F67 HydrophobicContact CD1-CE1 4.21Å; L39-F67 HydrophobicContact CD2-CE1 3.54Å; L39-F67 HydrophobicContact CD2-CZ 3.65Å; L39-F67 HydrophobicContact CG-CE1 4.43Å; F46-F67 HydrophobicContact CB-CE2 4.07Å; F46-F67 HydrophobicContact CD2-CE1 4.49Å; F46-F67 AromaticContact CD2-CE2 3.77Å; F46-F67 HydrophobicContact CD2-CE2 3.77Å; F46-F67 AromaticContact CD2-CZ 3.5Å; F46-F67 HydrophobicContact CD2-CZ 3.5Å; F46-F67 HydrophobicContact CE2-CZ 4.14Å; F46-F67 HydrophobicContact CG-CE2 4.27Å; F46-F67 HydrophobicContact CG-CZ 4.42Å; Y48-F67 AromaticContact CD1-CD1 3.93Å; Y48-F67 HydrophobicContact CD1-CD1 3.93Å; Y48-F67 HydrophobicContact CD1-CE1 4.39Å; Y48-F67 HydrophobicContact CE1-CD1 4.15Å; Y48-F67 HydrophobicContact CE1-CE1 4.26Å; G65-F67 WeakPolarHBondContact O-CD1 3.42Å; G65-F67 PolarHBondContact O-N 2.89Å; F67-K76 HydrophobicContact CE2-CB 3.92Å; F67-K76 HydrophobicContact CE2-CD 4.18Å; F67-K76 HydrophobicContact CE2-CG 4.47Å; F67-K76 HydrophobicContact CZ-CB 3.75Å; F67-K76 HydrophobicContact CZ-CG 4.36Å; F67-K76 WeakPolarHBondContact CZ-O 3.25Å
68T95.3Very high96Very high58 Ų5840 Ų4036%0.35623%0.225SC..SBendtrans-100.9-37.3-17960.90000112.2D66 G74 D75 K76D66-T68 PolarHBondContact OD1-N 3.5Å; T68-G74 WeakPolarHBondContact OG1-CA 3.39Å; T68-D75 PolarHBondContact OG1-N 3.35Å; T68-K76 HydrophobicContact CG2-CB 3.97Å; T68-K76 HydrophobicContact CG2-CD 4.5Å
69R95Very high96Very high130 Ų13042.5 Ų42.549%0.49123%0.228SC..SBendtrans-14588176-68.3-173.8-72.1-91.33.5108.5D66 N71 T73D66-R69 VanDerWaalsContact OD1-C 3.24Å; D66-R69 PolarHBondContact OD1-N 2.74Å; D66-R69 VanDerWaalsContact OD1-O 3.05Å; R69-N71 PolarHBondContact O-N 2.86Å; R69-N71 PolarHBondContact O-OD1 3.42Å; R69-T73 PolarHBondContact NE-O 2.85Å; R69-T73 PolarHBondContact NE-OG1 2.86Å; R69-T73 VanDerWaalsContact NE-OG1 3.17Å; R69-T73 PolarHBondContact NH2-O 2.98Å
70P91.6Very high95.9Very high88 Ų8842.1 Ų42.157%0.57122%0.224SC*.THydrogen-bonded Turntrans-68.358.3-164.630.7-38.7000115.2
71N92.6Very high95.7Very high103 Ų10347 Ų4755%0.55125%0.247SC*.THydrogen-bonded Turntrans-145.43.1-176.267.412000112R69 T73R69-N71 PolarHBondContact O-N 2.86Å; R69-N71 PolarHBondContact O-OD1 3.42Å; N71-T73 WeakPolarHBondContact OD1-CB 3.34Å; N71-T73 WeakPolarHBondContact OD1-CG2 3.22Å; N71-T73 PolarHBondContact OD1-N 3.15Å; N71-T73 PolarHBondContact OD1-OG1 3.29Å
72G93.1Very high95.7Very high26 Ų2650.5 Ų50.527%0.26826%0.263SS..THydrogen-bonded Turntrans92.91.1176.900000114.5H54 D66 Q111H54-G72 VanDerWaalsContact NE2-CA 3.28Å; H54-G72 WeakPolarHBondContact NE2-CA 3.39Å; D66-G72 VanDerWaalsContact OD2-C 3.27Å; D66-G72 WeakPolarHBondContact OD2-CA 3.47Å; D66-G72 PolarHBondContact OD2-N 3.09Å; G72-Q111 VanDerWaalsContact C-NE2 3.33Å; G72-Q111 PolarHBondContact O-NE2 2.7Å
73T94.4Very high95.7Very high84 Ų8451.3 Ų51.352%0.51527%0.266SS..THydrogen-bonded Turntrans-97.8-12.8178.367.50000113.2D66 R69 N71D66-T73 PolarHBondContact OD2-N 2.99Å; D66-T73 VanDerWaalsContact OD2-N 3.14Å; R69-T73 PolarHBondContact NE-O 2.85Å; R69-T73 PolarHBondContact NE-OG1 2.86Å; R69-T73 VanDerWaalsContact NE-OG1 3.17Å; R69-T73 PolarHBondContact NH2-O 2.98Å; N71-T73 WeakPolarHBondContact OD1-CB 3.34Å; N71-T73 WeakPolarHBondContact OD1-CG2 3.22Å; N71-T73 PolarHBondContact OD1-N 3.15Å; N71-T73 PolarHBondContact OD1-OG1 3.29Å
74G94.4Very high95.6Very high0 Ų055.4 Ų55.40%029%0.289CS..  trans-90.3146.9-177.100000112.3D66 T68 Q111D66-G74 VanDerWaalsContact OD1-CA 3.22Å; D66-G74 WeakPolarHBondContact OD1-CA 3.45Å; D66-G74 WeakPolarHBondContact OD2-CA 3.47Å; D66-G74 PolarHBondContact OD2-N 2.91Å; T68-G74 WeakPolarHBondContact OG1-CA 3.39Å; G74-Q111 PolarHBondContact O-NE2 3.23Å
75D93.5Very high95.6Very high21 Ų2156.7 Ų56.711%0.11230%0.296CS..  trans-155.7145.3176.5-140.1-15.7000111.2T68 K82 G109 S110 Q111T68-D75 PolarHBondContact OG1-N 3.35Å; D75-K82 IonicContact OD2-NZ 3.85Å; D75-K82 PolarHBondContact OD2-NZ 3.13Å; D75-G109 VanDerWaalsContact OD1-C 3.29Å; D75-G109 WeakPolarHBondContact OD1-CA 3.32Å; D75-S110 PolarHBondContact OD1-N 3.48Å; D75-S110 PolarHBondContact OD1-OG 3.17Å; D75-S110 VanDerWaalsContact OD1-OG 3.14Å; D75-Q111 PolarHBondContact OD1-N 2.83Å
76K95.6Very high95.6Very high83 Ų8359.5 Ų59.536%0.36131%0.309SS..  trans-164.3118.3172.8-174.6174.1-174.1-1800111.5F46 F67 T68 S110F46-K76 HydrophobicContact CD1-CD 4.4Å; F46-K76 HydrophobicContact CD2-CD 4.1Å; F46-K76 HydrophobicContact CD2-CG 4.35Å; F46-K76 HydrophobicContact CE1-CD 4.39Å; F46-K76 HydrophobicContact CE2-CD 4.06Å; F46-K76 HydrophobicContact CE2-CG 3.94Å; F46-K76 HydrophobicContact CG-CD 4.25Å; F46-K76 HydrophobicContact CZ-CD 4.21Å; F46-K76 HydrophobicContact CZ-CG 4.23Å; F67-K76 HydrophobicContact CE2-CB 3.92Å; F67-K76 HydrophobicContact CE2-CD 4.18Å; F67-K76 HydrophobicContact CE2-CG 4.47Å; F67-K76 HydrophobicContact CZ-CB 3.75Å; F67-K76 HydrophobicContact CZ-CG 4.36Å; F67-K76 WeakPolarHBondContact CZ-O 3.25Å; T68-K76 HydrophobicContact CG2-CB 3.97Å; T68-K76 HydrophobicContact CG2-CD 4.5Å; K76-S110 PolarHBondContact N-OG 3.35Å; K76-S110 VanDerWaalsContact O-CB 3.26Å; K76-S110 WeakPolarHBondContact O-CB 3.3Å
77S97.6Very high95.3Very high1 Ų161.6 Ų61.61%0.00732%0.32CS..BIsolated β-bridgetrans-92.1170.4172.580.40000112.2N35 Y79 G80N35-S77 WeakPolarHBondContact OD1-CA 3.15Å; N35-S77 VanDerWaalsContact OD1-CB 3.32Å; N35-S77 WeakPolarHBondContact OD1-CB 3.44Å; S77-Y79 PolarHBondContact O-N 2.98Å; S77-Y79 PolarHBondContact OG-N 2.83Å; S77-G80 CarbonylContact C-O 3.49Å; S77-G80 WeakPolarHBondContact CA-O 3.32Å; S77-G80 WeakPolarHBondContact CB-O 3.35Å; S77-G80 PolarHBondContact N-O 3.11Å; S77-G80 VanDerWaalsContact O-O 3.09Å; S77-G80 PolarHBondContact OG-N 2.85Å; S77-G80 VanDerWaalsContact OG-N 3.16Å; S77-G80 PolarHBondContact OG-O 2.96Å
78I97.9Very high95.3Very high32 Ų3262.4 Ų62.416%0.16433%0.326CS..THydrogen-bonded Turntrans-72.1-11.6169.369.5169.3000113.5E34 N35 A38 L39 K44 F46E34-I78 HydrophobicContact CG-CD1 3.99Å; N35-I78 HydrophobicContact CB-CD1 4.43Å; N35-I78 HydrophobicContact CB-CG1 4.14Å; N35-I78 PolarHBondContact OD1-N 3.07Å; A38-I78 HydrophobicContact CB-CD1 4.01Å; A38-I78 HydrophobicContact CB-CG2 3.78Å; L39-I78 HydrophobicContact CD2-CG2 4.33Å; L39-I78 HydrophobicContact CG-CG2 4.16Å; K44-I78 HydrophobicContact CB-CG2 4.46Å; K44-I78 HydrophobicContact CG-CB 4.21Å; K44-I78 HydrophobicContact CG-CG2 3.91Å; F46-I78 HydrophobicContact CE2-CG2 4.35Å; F46-I78 HydrophobicContact CZ-CG2 4.47Å
79Y97.5Very high95.4Very high111 Ų11166.1 Ų66.144%0.43534%0.342SS..THydrogen-bonded Turntrans-102.60.7-177.9-49.4-59.1000112.9K31 N35 S77 F83K31-Y79 WeakPolarHBondContact CA-OH 3.46Å; K31-Y79 HydrophobicContact CB-CE2 4.34Å; K31-Y79 WeakPolarHBondContact O-CE2 3.48Å; K31-Y79 PolarHBondContact O-OH 2.81Å; N35-Y79 HydrophobicContact CB-CE2 3.84Å; S77-Y79 PolarHBondContact O-N 2.98Å; S77-Y79 PolarHBondContact OG-N 2.83Å; Y79-F83 HydrophobicContact CD2-CB 3.95Å; Y79-F83 HydrophobicContact CD2-CD1 4.23Å; Y79-F83 HydrophobicContact CD2-CD2 4.42Å; Y79-F83 AromaticContact CD2-CG 3.95Å; Y79-F83 HydrophobicContact CD2-CG 3.95Å; Y79-F83 HydrophobicContact CE2-CG 4.47Å
80G95.2Very high95.4Very high37 Ų3764.6 Ų64.638%0.38134%0.337SS..BIsolated β-bridgetrans130.2-156.3-172.100000111.5S77S77-G80 CarbonylContact C-O 3.49Å; S77-G80 WeakPolarHBondContact CA-O 3.32Å; S77-G80 WeakPolarHBondContact CB-O 3.35Å; S77-G80 PolarHBondContact N-O 3.11Å; S77-G80 VanDerWaalsContact O-O 3.09Å; S77-G80 PolarHBondContact OG-N 2.85Å; S77-G80 VanDerWaalsContact OG-N 3.16Å; S77-G80 PolarHBondContact OG-O 2.96Å
81E92.6Very high95.6Very high141 Ų14166.8 Ų66.866%0.65934%0.337SS*.SBendtrans-66.1-48.3179.1-167.4178.7170.300111.5
82K96.2Very high95.9Very high76 Ų7661.9 Ų61.933%0.3331%0.311SS..  trans-133.6160.2-176.2-60-61.5-169.3161.50112.4D75 T107 N108D75-K82 IonicContact OD2-NZ 3.85Å; D75-K82 PolarHBondContact OD2-NZ 3.13Å; K82-T107 WeakPolarHBondContact CD-O 3.34Å; K82-T107 PolarHBondContact NZ-O 3.03Å; K82-N108 CarbonylContact C-O 3.56Å; K82-N108 WeakPolarHBondContact CA-O 3.49Å
83F98.2Very high96Very high17 Ų1765.3 Ų65.38%0.07533%0.327CS..BIsolated β-bridgetrans-144.7158.6170.472.3-82.7000112.8T32 N35 Y79 M100 N106 N108 G109T32-F83 HydrophobicContact CG2-CE2 4.32Å; T32-F83 HydrophobicContact CG2-CZ 4.21Å; N35-F83 HydrophobicContact CB-CE1 4.31Å; N35-F83 HydrophobicContact CB-CZ 4.3Å; N35-F83 WeakPolarHBondContact ND2-CE1 3.46Å; Y79-F83 HydrophobicContact CD2-CB 3.95Å; Y79-F83 HydrophobicContact CD2-CD1 4.23Å; Y79-F83 HydrophobicContact CD2-CD2 4.42Å; Y79-F83 AromaticContact CD2-CG 3.95Å; Y79-F83 HydrophobicContact CD2-CG 3.95Å; Y79-F83 HydrophobicContact CE2-CG 4.47Å; F83-M100 HydrophobicContact CE1-CE 4.15Å; F83-M100 HydrophobicContact CZ-CE 4.02Å; F83-M100 HydrophobicContact CZ-SD 4.43Å; F83-N106 CarbonylContact O-C 3.58Å; F83-N108 HydrophobicContact CD1-CB 3.8Å; F83-N108 WeakPolarHBondContact CD1-O 3.26Å; F83-N108 HydrophobicContact CD2-CB 4.11Å; F83-N108 HydrophobicContact CE1-CB 3.42Å; F83-N108 VanDerWaalsContact CE1-CB 3.42Å; F83-N108 HydrophobicContact CE2-CB 3.76Å; F83-N108 HydrophobicContact CG-CB 4.13Å; F83-N108 HydrophobicContact CZ-CB 3.4Å; F83-N108 VanDerWaalsContact CZ-CB 3.4Å; F83-N108 PolarHBondContact N-O 3.17Å; F83-N108 WeakPolarHBondContact O-CB 3.43Å; F83-N108 PolarHBondContact O-N 3.23Å; F83-N108 VanDerWaalsContact O-N 3.11Å; F83-N108 PolarHBondContact O-ND2 3.04Å; F83-G109 WeakPolarHBondContact CE1-O 3.46Å
84D98.1Very high96Very high110 Ų11062.1 Ų62.159%0.58831%0.311SS*.  trans-69.2158.4-172.4-61.5-12.3000113.9E86 N106 N108D84-E86 PolarHBondContact O-N 2.97Å; D84-N106 HydrophobicContact CB-CB 4.2Å; D84-N108 PolarHBondContact O-ND2 3.2Å
85D98.1Very high96.1Very high27 Ų2764 Ų6414%0.14432%0.324CS..  trans-69.3114.7169-64.1-46.1000109.2L88 P105 N106 N108 V127D85-L88 HydrophobicContact CB-CD2 4.37Å; D85-L88 HydrophobicContact CB-CG 4.41Å; D85-P105 WeakPolarHBondContact OD2-CA 3.22Å; D85-N106 PolarHBondContact N-OD1 3.36Å; D85-N106 PolarHBondContact OD2-N 2.74Å; D85-N108 PolarHBondContact OD1-ND2 2.75Å; D85-V127 HydrophobicContact CB-CG2 3.94Å; D85-V127 WeakPolarHBondContact OD1-CG2 3.25Å
86E96.1Very high96.2Very high59 Ų5963 Ų6328%0.27632%0.318SS..  trans-71.1-40.9-177.1-173.8164.6-162.900112.5I29 P30 K31 T32 D84I29-E86 VanDerWaalsContact C-CD 3.42Å; I29-E86 WeakPolarHBondContact CA-OE2 3.4Å; I29-E86 HydrophobicContact CB-CB 4.36Å; I29-E86 HydrophobicContact CB-CG 4.25Å; I29-E86 WeakPolarHBondContact CB-OE2 3.34Å; I29-E86 HydrophobicContact CG2-CB 4.03Å; I29-E86 HydrophobicContact CG2-CG 4.05Å; P30-E86 WeakPolarHBondContact CD-OE1 3.16Å; P30-E86 VanDerWaalsContact CG-OE1 3.22Å; P30-E86 WeakPolarHBondContact CG-OE1 3.37Å; K31-E86 WeakPolarHBondContact CA-OE2 3.24Å; K31-E86 WeakPolarHBondContact CB-OE2 3.42Å; K31-E86 PolarHBondContact N-OE1 3.47Å; K31-E86 PolarHBondContact N-OE2 2.89Å; T32-E86 PolarHBondContact N-OE2 3.03Å; D84-E86 PolarHBondContact O-N 2.97Å
87N93.2Very high96.4Very high44 Ų4459.5 Ų59.524%0.23530%0.303CS..  trans-168.3167.3159.258.674.8000109.9K28 I29 I89K28-N87 PolarHBondContact O-ND2 2.96Å; I29-N87 WeakPolarHBondContact CG2-ND2 3.4Å; N87-I89 HydrophobicContact CB-CD1 4.28Å; N87-I89 HydrophobicContact CB-CG1 4.29Å
88L96Very high96.4Very high63 Ų6359.4 Ų59.433%0.3330%0.303SS..  trans-122.127.3-175.7-60.7165.3000112D85 G124 V127D85-L88 HydrophobicContact CB-CD2 4.37Å; D85-L88 HydrophobicContact CB-CG 4.41Å; L88-G124 WeakPolarHBondContact CD1-O 3.44Å; L88-V127 HydrophobicContact CD2-CG2 3.88Å
89I95.7Very high96.4Very high136 Ų13657.9 Ų57.970%0.69730%0.295SS*.  trans-76.5-39.5-172.7-63.7169.3000111.5N87N87-I89 HydrophobicContact CB-CD1 4.28Å; N87-I89 HydrophobicContact CB-CG1 4.29Å
90R95.6Very high96.5Very high97 Ų9752.6 Ų52.637%0.36628%0.275SS..SBendtrans-74.1138.3-179.7-69.3-165.988.4112.82.8110.6F25 A128F25-R90 VanDerWaalsContact CE2-NE 3.27Å; R90-A128 HydrophobicContact CB-CB 3.98Å
91K96.6Very high96.6Very high134 Ų13451.4 Ų51.458%0.58326%0.261SS*.  trans-101155.2-177.1-61.9-171.7179-173.50112.4T93 D123K91-T93 VanDerWaalsContact C-N 3.29Å; K91-T93 HydrophobicContact CB-CG2 3.97Å; K91-T93 PolarHBondContact O-N 2.73Å; K91-D123 VanDerWaalsContact CA-OD1 3.32Å; K91-D123 WeakPolarHBondContact CA-OD1 3.39Å; K91-D123 VanDerWaalsContact CB-OD2 3.28Å; K91-D123 WeakPolarHBondContact CB-OD2 3.32Å; K91-D123 WeakPolarHBondContact CG-OD2 3.39Å
92H97.6Very high96.8Very high1 Ų146.1 Ų46.11%0.00524%0.237CC..  trans-85.170.2177.3-55.679.2000110.9G94 S99 F113 K118 T119 D123 H126H92-G94 VanDerWaalsContact C-N 3.31Å; H92-G94 PolarHBondContact O-N 2.63Å; H92-S99 WeakPolarHBondContact NE2-CB 3.1Å; H92-S99 PolarHBondContact NE2-OG 3.35Å; H92-F113 AromaticContact NE2-CZ 3.94Å; H92-K118 WeakPolarHBondContact O-CG 3.23Å; H92-T119 WeakPolarHBondContact CB-OG1 3.06Å; H92-T119 PolarHBondContact O-N 3.04Å; H92-T119 VanDerWaalsContact O-N 3.14Å; H92-D123 IonicContact CE1-OD1 3.34Å; H92-D123 IonicContact CG-OD1 2.86Å; H92-D123 PolarHBondContact N-OD1 3.16Å; H92-D123 IonicContact ND1-OD1 2.92Å; H92-D123 PolarHBondContact ND1-OD1 3.32Å; H92-H126 PolarHBondContact CE1-O 3.37Å
93T95.1Very high96.7Very high98 Ų9847 Ų4760%0.60126%0.258SS*.  trans-75.8-9.4-167.751.80000115.4K91K91-T93 VanDerWaalsContact C-N 3.29Å; K91-T93 HydrophobicContact CB-CG2 3.97Å; K91-T93 PolarHBondContact O-N 2.73Å
94G94.7Very high96.6Very high17 Ų1747.2 Ų47.218%0.17527%0.266CS..SBendtrans166.4-168.4178.600000114.7H92 I97 C115 A117H92-G94 VanDerWaalsContact C-N 3.31Å; H92-G94 PolarHBondContact O-N 2.63Å; G94-I97 WeakPolarHBondContact O-CG1 3.41Å; G94-I97 PolarHBondContact O-N 3.44Å; G94-C115 WeakPolarHBondContact O-CB 3.36Å; G94-A117 CarbonylContact C-O 3.51Å
95S96.2Very high96.5Very high39 Ų3947.2 Ų47.227%0.27327%0.272SS..THydrogen-bonded Turntrans-57.9143179.8-170.60000112.7I97 C115 A116S95-I97 VanDerWaalsContact C-N 3.33Å; S95-I97 PolarHBondContact O-N 2.62Å; S95-C115 CarbonylContact C-O 3.5Å; S95-C115 WeakPolarHBondContact CA-O 3.32Å; S95-A116 WeakPolarHBondContact CB-O 3.4Å; S95-A116 PolarHBondContact OG-O 3.24Å
96G97.5Very high96.5Very high0 Ų049.5 Ų49.50%028%0.284CS..THydrogen-bonded Turntrans81.3-0.9178.100000115.1L98 C115 K131 V132G96-L98 WeakPolarHBondContact O-CD1 3.41Å; G96-C115 PolarHBondContact N-O 2.98Å; G96-K131 CarbonylContact O-C 3.44Å; G96-K131 VanDerWaalsContact O-CA 3.28Å; G96-K131 WeakPolarHBondContact O-CA 3.36Å; G96-V132 PolarHBondContact O-N 2.99Å
97I98.2Very high96.5Very high9 Ų948.5 Ų48.55%0.04628%0.282CS..EExtended strand (participates in β ladder)trans-69.8130.3171.3-64.1-64.5000109.7G94 S95 I114 C115 A128 K131G94-I97 WeakPolarHBondContact O-CG1 3.41Å; G94-I97 PolarHBondContact O-N 3.44Å; S95-I97 VanDerWaalsContact C-N 3.33Å; S95-I97 PolarHBondContact O-N 2.62Å; I97-I114 WeakPolarHBondContact O-CA 3.25Å; I97-C115 HydrophobicContact CB-CB 4.25Å; I97-C115 PolarHBondContact O-N 3.02Å; I97-C115 PolarHBondContact O-SG 3.05Å; I97-C115 VanDerWaalsContact O-SG 3.37Å; I97-A128 HydrophobicContact CG2-CB 4.03Å; I97-K131 HydrophobicContact CD1-CB 4.2Å; I97-K131 HydrophobicContact CD1-CD 4.02Å; I97-K131 HydrophobicContact CD1-CG 4.06Å
98L98.5Very high96.8Very high0 Ų046.4 Ų46.40%027%0.271CS..EExtended strand (participates in β ladder)trans-94.1139.1171.9-71.585.9000110I22 F36 G96 F112 F113 I114 A128 F129 G130 V132I22-L98 HydrophobicContact CD1-CD2 3.99Å; I22-L98 HydrophobicContact CG1-CD1 4.28Å; I22-L98 HydrophobicContact CG1-CD2 4.32Å; I22-L98 HydrophobicContact CG2-CD1 3.62Å; I22-L98 HydrophobicContact CG2-CD2 3.67Å; I22-L98 HydrophobicContact CG2-CG 4.29Å; F36-L98 HydrophobicContact CE1-CD2 4.11Å; F36-L98 HydrophobicContact CE2-CD2 4.23Å; F36-L98 HydrophobicContact CZ-CD2 3.64Å; G96-L98 WeakPolarHBondContact O-CD1 3.41Å; L98-F112 HydrophobicContact CD2-CD2 4.36Å; L98-F113 WeakPolarHBondContact CA-O 3.21Å; L98-I114 HydrophobicContact CG-CG1 4.28Å; L98-A128 CarbonylContact O-C 3.49Å; L98-A128 WeakPolarHBondContact O-CA 3.26Å; L98-F129 HydrophobicContact CB-CD2 4.47Å; L98-F129 HydrophobicContact CB-CE1 4.1Å; L98-F129 HydrophobicContact CB-CE2 3.95Å; L98-F129 HydrophobicContact CB-CZ 3.75Å; L98-F129 HydrophobicContact CD2-CE2 4.02Å; L98-F129 HydrophobicContact CD2-CZ 3.99Å; L98-F129 PolarHBondContact O-N 3.43Å; L98-G130 PolarHBondContact N-O 3.32Å; L98-G130 PolarHBondContact O-N 3.1Å; L98-V132 HydrophobicContact CD1-CG2 4.06Å
99S98.6Very high96.9Very high0 Ų043.4 Ų43.40%026%0.255CS..EExtended strand (participates in β ladder)trans-146.8151.9178-171.60000112.3H92 F112 F113 H126 V127 F129H92-S99 WeakPolarHBondContact NE2-CB 3.1Å; H92-S99 PolarHBondContact NE2-OG 3.35Å; S99-F112 CarbonylContact O-C 3.57Å; S99-F112 VanDerWaalsContact O-CA 3.25Å; S99-F112 WeakPolarHBondContact O-CA 3.36Å; S99-F112 WeakPolarHBondContact O-CB 3.1Å; S99-F113 VanDerWaalsContact CB-CE2 3.47Å; S99-F113 PolarHBondContact N-O 2.94Å; S99-F113 PolarHBondContact O-N 2.77Å; S99-F113 WeakPolarHBondContact OG-CZ 3.17Å; S99-H126 VanDerWaalsContact OG-CB 3.26Å; S99-H126 WeakPolarHBondContact OG-CB 3.22Å; S99-V127 VanDerWaalsContact CA-O 3.29Å; S99-V127 WeakPolarHBondContact CA-O 3.45Å; S99-V127 PolarHBondContact OG-O 2.94Å; S99-F129 VanDerWaalsContact C-CE1 3.42Å
100M98.5Very high97Very high0 Ų036.9 Ų36.90%022%0.222CC..EExtended strand (participates in β ladder)trans-70.3131.7-179.9-64.7-52.1-5800110.7T32 F83 N108 G109 Q111 F113 H126 V127 F129T32-M100 HydrophobicContact CG2-CG 3.68Å; T32-M100 HydrophobicContact CG2-SD 3.72Å; F83-M100 HydrophobicContact CE1-CE 4.15Å; F83-M100 HydrophobicContact CZ-CE 4.02Å; F83-M100 HydrophobicContact CZ-SD 4.43Å; M100-N108 HydrophobicContact CB-CB 4.38Å; M100-N108 WeakPolarHBondContact CB-OD1 3.22Å; M100-N108 HydrophobicContact CE-CB 4.08Å; M100-N108 HydrophobicContact CG-CB 4.33Å; M100-G109 WeakPolarHBondContact CE-O 3.43Å; M100-Q111 WeakPolarHBondContact CE-O 3.48Å; M100-F113 WeakPolarHBondContact O-CE1 3.38Å; M100-H126 PolarHBondContact O-ND1 3.48Å; M100-V127 HydrophobicContact CB-CB 4.42Å; M100-V127 HydrophobicContact CG-CB 4.06Å; M100-V127 PolarHBondContact N-O 3.24Å; M100-V127 VanDerWaalsContact N-O 3.09Å; M100-F129 HydrophobicContact CG-CD1 3.78Å; M100-F129 HydrophobicContact CG-CE1 4.09Å; M100-F129 HydrophobicContact SD-CD1 3.52Å; M100-F129 VanDerWaalsContact SD-CD1 3.52Å; M100-F129 HydrophobicContact SD-CE1 3.36Å; M100-F129 WeakPolarHBondContact SD-CE1 3.33Å; M100-F129 HydrophobicContact SD-CG 4.41Å; M100-F129 HydrophobicContact SD-CZ 4.18Å
101A97.7Very high97.1Very high11 Ų1133 Ų339%0.09121%0.207CC..  trans-84.5120.3165.200000107.7Q111 F113A101-Q111 HydrophobicContact CB-CB 3.76Å; A101-Q111 PolarHBondContact N-O 3.38Å; A101-F113 HydrophobicContact CB-CD1 4.14Å
102N96.7Very high97.2Very high30 Ų3026.6 Ų26.616%0.1618%0.18CC..  trans-129.8165.3179.865.931.4000109.7G104 N108 K125 H126N102-G104 PolarHBondContact OD1-N 3.06Å; N102-N108 PolarHBondContact ND2-OD1 3.44Å; N102-K125 PolarHBondContact ND2-O 3.15Å; N102-H126 PolarHBondContact OD1-CE1 2.65Å; N102-H126 PolarHBondContact OD1-ND1 3.47Å
103A94.7Very high97.2Very high94 Ų9427 Ų2778%0.77718%0.181SC*.SBendtrans-98.71817700000112.2T107A103-T107 WeakPolarHBondContact CA-OG1 3.26Å; A103-T107 PolarHBondContact N-OG1 2.82Å
104G95.2Very high97.4Very high23 Ų2322.3 Ų22.324%0.23715%0.153CC..SBendtrans131.3179.1-168.900000112N102 N106 T107N102-G104 PolarHBondContact OD1-N 3.06Å; G104-N106 PolarHBondContact O-N 2.93Å; G104-T107 PolarHBondContact N-OG1 3.18Å; G104-T107 PolarHBondContact O-N 3.48Å; G104-T107 PolarHBondContact O-OG1 3.39Å
105P96.9Very high97.6Very high109 Ų10921.5 Ų21.571%0.70814%0.144SC*.THydrogen-bonded Turntrans-51.9136.7-178.6-26.434.8000112.1D85 T107D85-P105 WeakPolarHBondContact OD2-CA 3.22Å; P105-T107 VanDerWaalsContact C-N 3.29Å; P105-T107 PolarHBondContact O-N 2.93Å
106N97Very high97.6Very high75 Ų7520.2 Ų20.240%0.40114%0.136SC..THydrogen-bonded Turntrans6128.2174.3-55.2-39.1000115.8F83 D84 D85 G104F83-N106 CarbonylContact O-C 3.58Å; D84-N106 HydrophobicContact CB-CB 4.2Å; D85-N106 PolarHBondContact N-OD1 3.36Å; D85-N106 PolarHBondContact OD2-N 2.74Å; G104-N106 PolarHBondContact O-N 2.93Å
107T97.4Very high97.5Very high38 Ų3821.8 Ų21.823%0.23315%0.149CC..  trans-118.635.9179.662.90000113.2K82 A103 G104 P105K82-T107 WeakPolarHBondContact CD-O 3.34Å; K82-T107 PolarHBondContact NZ-O 3.03Å; A103-T107 WeakPolarHBondContact CA-OG1 3.26Å; A103-T107 PolarHBondContact N-OG1 2.82Å; G104-T107 PolarHBondContact N-OG1 3.18Å; G104-T107 PolarHBondContact O-N 3.48Å; G104-T107 PolarHBondContact O-OG1 3.39Å; P105-T107 VanDerWaalsContact C-N 3.29Å; P105-T107 PolarHBondContact O-N 2.93Å
108N98.2Very high97.5Very high0 Ų026.4 Ų26.40%017%0.169CC..BIsolated β-bridgetrans-72.7148.3176.9-57.9-59.2000111.1K82 F83 D84 D85 M100 N102K82-N108 CarbonylContact C-O 3.56Å; K82-N108 WeakPolarHBondContact CA-O 3.49Å; F83-N108 HydrophobicContact CD1-CB 3.8Å; F83-N108 WeakPolarHBondContact CD1-O 3.26Å; F83-N108 HydrophobicContact CD2-CB 4.11Å; F83-N108 HydrophobicContact CE1-CB 3.42Å; F83-N108 VanDerWaalsContact CE1-CB 3.42Å; F83-N108 HydrophobicContact CE2-CB 3.76Å; F83-N108 HydrophobicContact CG-CB 4.13Å; F83-N108 HydrophobicContact CZ-CB 3.4Å; F83-N108 VanDerWaalsContact CZ-CB 3.4Å; F83-N108 PolarHBondContact N-O 3.17Å; F83-N108 WeakPolarHBondContact O-CB 3.43Å; F83-N108 PolarHBondContact O-N 3.23Å; F83-N108 VanDerWaalsContact O-N 3.11Å; F83-N108 PolarHBondContact O-ND2 3.04Å; D84-N108 PolarHBondContact O-ND2 3.2Å; D85-N108 PolarHBondContact OD1-ND2 2.75Å; M100-N108 HydrophobicContact CB-CB 4.38Å; M100-N108 WeakPolarHBondContact CB-OD1 3.22Å; M100-N108 HydrophobicContact CE-CB 4.08Å; M100-N108 HydrophobicContact CG-CB 4.33Å; N102-N108 PolarHBondContact ND2-OD1 3.44Å
109G97.6Very high97.3Very high0 Ų026.4 Ų26.40%017%0.169CC..  trans-145.5-123.617400000112.7N35 D75 F83 M100N35-G109 PolarHBondContact ND2-O 3.39Å; D75-G109 VanDerWaalsContact OD1-C 3.29Å; D75-G109 WeakPolarHBondContact OD1-CA 3.32Å; F83-G109 WeakPolarHBondContact CE1-O 3.46Å; M100-G109 WeakPolarHBondContact CE-O 3.43Å
110S98Very high97.2Very high0 Ų031.3 Ų31.30%019%0.192CC..SBendtrans-90-24.1170.360.20000114.2Y48 G65 D75 K76Y48-S110 WeakPolarHBondContact CE1-O 3.2Å; Y48-S110 PolarHBondContact OH-O 3.27Å; G65-S110 CarbonylContact O-C 3.46Å; G65-S110 WeakPolarHBondContact O-CB 3.18Å; G65-S110 PolarHBondContact O-OG 2.89Å; D75-S110 PolarHBondContact OD1-N 3.48Å; D75-S110 PolarHBondContact OD1-OG 3.17Å; D75-S110 VanDerWaalsContact OD1-OG 3.14Å; K76-S110 PolarHBondContact N-OG 3.35Å; K76-S110 VanDerWaalsContact O-CB 3.26Å; K76-S110 WeakPolarHBondContact O-CB 3.3Å
111Q98.6Very high97.1Very high14 Ų1437.9 Ų37.97%0.06522%0.217CC..  trans-70.2139-176.9-66.3-164.449.300111.9H54 G64 D66 G72 G74 D75 M100 A101H54-Q111 PolarHBondContact CE1-OE1 3.37Å; G64-Q111 WeakPolarHBondContact O-CA 3.42Å; D66-Q111 HydrophobicContact CB-CG 4.02Å; G72-Q111 VanDerWaalsContact C-NE2 3.33Å; G72-Q111 PolarHBondContact O-NE2 2.7Å; G74-Q111 PolarHBondContact O-NE2 3.23Å; D75-Q111 PolarHBondContact OD1-N 2.83Å; M100-Q111 WeakPolarHBondContact CE-O 3.48Å; A101-Q111 HydrophobicContact CB-CB 3.76Å; A101-Q111 PolarHBondContact N-O 3.38Å
112F98.6Very high97Very high0 Ų038.2 Ų38.20%022%0.217CC..EExtended strand (participates in β ladder)trans-144.9166.3179.169.1-84.8000110.1F8 F36 Y48 F53 Q63 G64 L98 S99 I114 F129 I158F8-F112 HydrophobicContact CD2-CZ 4.44Å; F8-F112 HydrophobicContact CE2-CE1 4.23Å; F8-F112 AromaticContact CE2-CE2 4Å; F8-F112 HydrophobicContact CE2-CE2 4Å; F8-F112 AromaticContact CE2-CZ 3.46Å; F8-F112 HydrophobicContact CE2-CZ 3.46Å; F8-F112 VanDerWaalsContact CE2-CZ 3.46Å; F8-F112 HydrophobicContact CZ-CE1 4.4Å; F8-F112 HydrophobicContact CZ-CZ 4.07Å; F36-F112 HydrophobicContact CD2-CD1 4.43Å; F36-F112 HydrophobicContact CE2-CB 4.22Å; F36-F112 AromaticContact CE2-CD1 3.55Å; F36-F112 HydrophobicContact CE2-CD1 3.55Å; F36-F112 HydrophobicContact CE2-CD2 4.03Å; F36-F112 AromaticContact CE2-CE1 3.83Å; F36-F112 HydrophobicContact CE2-CE1 3.83Å; F36-F112 HydrophobicContact CE2-CE2 4.3Å; F36-F112 AromaticContact CE2-CG 3.66Å; F36-F112 HydrophobicContact CE2-CG 3.66Å; F36-F112 HydrophobicContact CE2-CZ 4.23Å; F36-F112 HydrophobicContact CZ-CD1 4.39Å; F36-F112 HydrophobicContact CZ-CD2 4.41Å; F36-F112 HydrophobicContact CZ-CE1 4.29Å; F36-F112 HydrophobicContact CZ-CE2 4.34Å; F36-F112 HydrophobicContact CZ-CG 4.46Å; F36-F112 HydrophobicContact CZ-CZ 4.29Å; Y48-F112 HydrophobicContact CD1-CE1 4.36Å; Y48-F112 HydrophobicContact CE1-CD1 4.23Å; Y48-F112 HydrophobicContact CE1-CE1 4.05Å; Y48-F112 HydrophobicContact CE2-CE1 4.5Å; F53-F112 AromaticContact CE1-CE2 3.86Å; F53-F112 HydrophobicContact CE1-CE2 3.86Å; F53-F112 HydrophobicContact CE1-CZ 4Å; F53-F112 HydrophobicContact CZ-CE2 4.14Å; F53-F112 AromaticContact CZ-CZ 4Å; F53-F112 HydrophobicContact CZ-CZ 4Å; Q63-F112 WeakPolarHBondContact CA-O 3.5Å; G64-F112 PolarHBondContact N-O 3.34Å; G64-F112 PolarHBondContact O-N 2.97Å; L98-F112 HydrophobicContact CD2-CD2 4.36Å; S99-F112 CarbonylContact O-C 3.57Å; S99-F112 VanDerWaalsContact O-CA 3.25Å; S99-F112 WeakPolarHBondContact O-CA 3.36Å; S99-F112 WeakPolarHBondContact O-CB 3.1Å; F112-I114 HydrophobicContact CD2-CG1 4.3Å; F112-I114 HydrophobicContact CE2-CD1 4.32Å; F112-I114 HydrophobicContact CE2-CG1 3.95Å; F112-F129 HydrophobicContact CB-CE1 4.02Å; F112-F129 HydrophobicContact CB-CZ 4.03Å; F112-I158 HydrophobicContact CZ-CD1 4.26Å
113F98.4Very high97Very high9 Ų938.7 Ų38.74%0.03922%0.22CC..EExtended strand (participates in β ladder)trans-132.7147.816858.1-93.6000111.9M61 C62 Q63 H92 L98 S99 M100 A101 L122 H126M61-F113 HydrophobicContact CB-CB 4.07Å; M61-F113 HydrophobicContact CB-CD2 4.02Å; M61-F113 HydrophobicContact CB-CG 4.35Å; M61-F113 HydrophobicContact CG-CB 4.2Å; M61-F113 HydrophobicContact CG-CD2 4.37Å; M61-F113 HydrophobicContact CG-CG 4.4Å; M61-F113 HydrophobicContact SD-CB 3.94Å; C62-F113 CarbonylContact O-C 3.58Å; C62-F113 VanDerWaalsContact O-CA 3.26Å; C62-F113 WeakPolarHBondContact O-CA 3.45Å; Q63-F113 HydrophobicContact CB-CB 4Å; H92-F113 AromaticContact NE2-CZ 3.94Å; L98-F113 WeakPolarHBondContact CA-O 3.21Å; S99-F113 VanDerWaalsContact CB-CE2 3.47Å; S99-F113 PolarHBondContact N-O 2.94Å; S99-F113 PolarHBondContact O-N 2.77Å; S99-F113 WeakPolarHBondContact OG-CZ 3.17Å; M100-F113 WeakPolarHBondContact O-CE1 3.38Å; A101-F113 HydrophobicContact CB-CD1 4.14Å; F113-L122 HydrophobicContact CE1-CD1 4.41Å; F113-L122 HydrophobicContact CE2-CD1 3.51Å; F113-L122 HydrophobicContact CZ-CD1 3.44Å; F113-L122 VanDerWaalsContact CZ-CD1 3.44Å; F113-H126 HydrophobicContact CE1-CB 4.33Å; F113-H126 AromaticContact CE1-ND1 3.98Å; F113-H126 HydrophobicContact CZ-CB 4.04Å
114I98.5Very high97.1Very high0 Ų036.5 Ų36.50%021%0.206CC..EExtended strand (participates in β ladder)trans-99.6121.8169.4-47.1179.8000106.9I20 F53 M61 C62 I97 L98 F112 A116 V132 V139I20-I114 HydrophobicContact CD1-CD1 3.99Å; F53-I114 HydrophobicContact CE1-CD1 4.03Å; F53-I114 HydrophobicContact CE1-CG1 4.31Å; F53-I114 HydrophobicContact CZ-CD1 4.1Å; M61-I114 CarbonylContact C-O 3.5Å; M61-I114 VanDerWaalsContact CA-O 3.22Å; M61-I114 WeakPolarHBondContact CA-O 3.13Å; M61-I114 WeakPolarHBondContact CB-O 3.34Å; C62-I114 PolarHBondContact N-O 2.92Å; C62-I114 PolarHBondContact O-N 2.89Å; I97-I114 WeakPolarHBondContact O-CA 3.25Å; L98-I114 HydrophobicContact CG-CG1 4.28Å; F112-I114 HydrophobicContact CD2-CG1 4.3Å; F112-I114 HydrophobicContact CE2-CD1 4.32Å; F112-I114 HydrophobicContact CE2-CG1 3.95Å; I114-A116 PolarHBondContact O-N 2.63Å; I114-V132 HydrophobicContact CG2-CG2 4.02Å; I114-V139 HydrophobicContact CB-CG1 4.26Å; I114-V139 HydrophobicContact CD1-CG2 4.39Å; I114-V139 HydrophobicContact CG2-CG1 3.77Å; I114-V139 HydrophobicContact CG2-CG2 3.97Å
115C98.3Very high97.2Very high0 Ų041.3 Ų41.30%022%0.22CC..EExtended strand (participates in β ladder)trans-66.7132.4177.3-59.40000109.6G94 S95 G96 I97 A117 T119G94-C115 WeakPolarHBondContact O-CB 3.36Å; S95-C115 CarbonylContact C-O 3.5Å; S95-C115 WeakPolarHBondContact CA-O 3.32Å; G96-C115 PolarHBondContact N-O 2.98Å; I97-C115 HydrophobicContact CB-CB 4.25Å; I97-C115 PolarHBondContact O-N 3.02Å; I97-C115 PolarHBondContact O-SG 3.05Å; I97-C115 VanDerWaalsContact O-SG 3.37Å; C115-A117 WeakPolarHBondContact CB-O 3.33Å; C115-T119 PolarHBondContact SG-OG1 2.78Å; C115-T119 VanDerWaalsContact SG-OG1 3.34Å
116A96.5Very high97.2Very high12 Ų1237.5 Ų37.510%0.09919%0.193CC..SBendtrans-90.1-29.2171.700000112.3F60 S95 I114 E143F60-A116 PolarHBondContact O-N 2.79Å; S95-A116 WeakPolarHBondContact CB-O 3.4Å; S95-A116 PolarHBondContact OG-O 3.24Å; I114-A116 PolarHBondContact O-N 2.63Å; A116-E143 HydrophobicContact CB-CG 3.92Å; A116-E143 WeakPolarHBondContact CB-OE1 3.17Å; A116-E143 WeakPolarHBondContact CB-OE2 3.28Å
117A95.8Very high97.3Very high33 Ų3334 Ų3427%0.27317%0.174SC..SBendtrans-136.6-176.3177.900000109.8G59 G94 C115G59-A117 WeakPolarHBondContact O-CB 3.45Å; G94-A117 CarbonylContact C-O 3.51Å; C115-A117 WeakPolarHBondContact CB-O 3.33Å
118K96.8Very high97.3Very high106 Ų10632.4 Ų32.446%0.46117%0.165SC..  trans-66.8130.2168.9-173.8-171.9179-144.90109.1H92 E120H92-K118 WeakPolarHBondContact O-CG 3.23Å; K118-E120 IonicContact NZ-OE1 2.78Å; K118-E120 PolarHBondContact NZ-OE1 2.77Å; K118-E120 IonicContact NZ-OE2 2.72Å; K118-E120 PolarHBondContact NZ-OE2 3.21Å
119T95.5Very high97.3Very high0 Ų032.4 Ų32.40%017%0.165CC..  trans-130.551.9-174.154.30000111.7F60 H92 C115 W121 L122F60-T119 HydrophobicContact CD2-CG2 3.48Å; F60-T119 VanDerWaalsContact CD2-CG2 3.48Å; F60-T119 HydrophobicContact CE2-CG2 3.75Å; H92-T119 WeakPolarHBondContact CB-OG1 3.06Å; H92-T119 PolarHBondContact O-N 3.04Å; H92-T119 VanDerWaalsContact O-N 3.14Å; C115-T119 PolarHBondContact SG-OG1 2.78Å; C115-T119 VanDerWaalsContact SG-OG1 3.34Å; T119-W121 HydrophobicContact CG2-CH2 4.08Å; T119-W121 HydrophobicContact CG2-CZ2 3.9Å; T119-W121 PolarHBondContact O-N 2.61Å; T119-W121 VanDerWaalsContact O-N 3.08Å; T119-L122 WeakPolarHBondContact O-CB 3.31Å; T119-L122 PolarHBondContact O-N 3.35Å
120E95.6Very high97.3Very high104 Ų10432.4 Ų32.449%0.48617%0.165SC..G310 helixtrans-61.7-21-17169.2-164.2121.300115.1K118 L122 D123K118-E120 IonicContact NZ-OE1 2.78Å; K118-E120 PolarHBondContact NZ-OE1 2.77Å; K118-E120 IonicContact NZ-OE2 2.72Å; K118-E120 PolarHBondContact NZ-OE2 3.21Å; E120-L122 PolarHBondContact O-N 3.37Å; E120-L122 VanDerWaalsContact O-N 3.13Å; E120-D123 VanDerWaalsContact O-CB 3.25Å; E120-D123 WeakPolarHBondContact O-CB 3.18Å; E120-D123 PolarHBondContact O-N 3.14Å
121W96.8Very high97.4Very high138 Ų13837.2 Ų37.252%0.52319%0.186SC..G310 helixtrans-66.7-10.2174.358.287.5000114F60 T119 K125F60-W121 HydrophobicContact CD2-CH2 4.45Å; F60-W121 AromaticContact CD2-CZ2 3.52Å; F60-W121 HydrophobicContact CD2-CZ2 3.52Å; F60-W121 AromaticContact CE2-CE2 3.83Å; F60-W121 AromaticContact CE2-CZ2 3.57Å; F60-W121 HydrophobicContact CE2-CZ2 3.57Å; F60-W121 AromaticContact CE2-NE1 3.55Å; F60-W121 HydrophobicContact CG-CZ2 4.45Å; F60-W121 AromaticContact CZ-NE1 3.93Å; T119-W121 HydrophobicContact CG2-CH2 4.08Å; T119-W121 HydrophobicContact CG2-CZ2 3.9Å; T119-W121 PolarHBondContact O-N 2.61Å; T119-W121 VanDerWaalsContact O-N 3.08Å; W121-K125 PolarHBondContact O-NZ 2.82Å
122L96.7Very high97.3Very high18 Ų1836.9 Ų36.99%0.09419%0.185CC..G310 helixtrans-92.5-10.9173.5-56-175000113.1F60 F113 T119 E120 K125 H126F60-L122 HydrophobicContact CE2-CD1 3.85Å; F60-L122 HydrophobicContact CE2-CG 4.46Å; F60-L122 HydrophobicContact CZ-CD1 4.18Å; F113-L122 HydrophobicContact CE1-CD1 4.41Å; F113-L122 HydrophobicContact CE2-CD1 3.51Å; F113-L122 HydrophobicContact CZ-CD1 3.44Å; F113-L122 VanDerWaalsContact CZ-CD1 3.44Å; T119-L122 WeakPolarHBondContact O-CB 3.31Å; T119-L122 PolarHBondContact O-N 3.35Å; E120-L122 PolarHBondContact O-N 3.37Å; E120-L122 VanDerWaalsContact O-N 3.13Å; L122-K125 PolarHBondContact O-N 2.78Å; L122-H126 PolarHBondContact O-N 3.19Å
123D96.7Very high97.3Very high40 Ų4042.7 Ų42.721%0.21421%0.21CC..THydrogen-bonded Turntrans-61.7140.2177-67.3-10.3000110.3K91 H92 E120 K125K91-D123 VanDerWaalsContact CA-OD1 3.32Å; K91-D123 WeakPolarHBondContact CA-OD1 3.39Å; K91-D123 VanDerWaalsContact CB-OD2 3.28Å; K91-D123 WeakPolarHBondContact CB-OD2 3.32Å; K91-D123 WeakPolarHBondContact CG-OD2 3.39Å; H92-D123 IonicContact CE1-OD1 3.34Å; H92-D123 IonicContact CG-OD1 2.86Å; H92-D123 PolarHBondContact N-OD1 3.16Å; H92-D123 IonicContact ND1-OD1 2.92Å; H92-D123 PolarHBondContact ND1-OD1 3.32Å; E120-D123 VanDerWaalsContact O-CB 3.25Å; E120-D123 WeakPolarHBondContact O-CB 3.18Å; E120-D123 PolarHBondContact O-N 3.14Å; D123-K125 PolarHBondContact O-N 3.47Å
124G95.6Very high97.2Very high48 Ų4846.7 Ų46.750%0.49523%0.229SC..THydrogen-bonded Turntrans73.68.2-176.300000114.8L88L88-G124 WeakPolarHBondContact CD1-O 3.44Å
125K97.1Very high97.1Very high123 Ų12353.1 Ų53.154%0.53525%0.253SS..THydrogen-bonded Turntrans-131.9-32.4179.6-59.9174-171.9163.70113.6N102 W121 L122 D123N102-K125 PolarHBondContact ND2-O 3.15Å; W121-K125 PolarHBondContact O-NZ 2.82Å; L122-K125 PolarHBondContact O-N 2.78Å; D123-K125 PolarHBondContact O-N 3.47Å
126H98.2Very high97Very high30 Ų3055.7 Ų55.714%0.13927%0.269CS..SBendtrans-123.8135-177.7-60.9-84.1000110.7H92 S99 M100 N102 F113 L122 A128H92-H126 PolarHBondContact CE1-O 3.37Å; S99-H126 VanDerWaalsContact OG-CB 3.26Å; S99-H126 WeakPolarHBondContact OG-CB 3.22Å; M100-H126 PolarHBondContact O-ND1 3.48Å; N102-H126 PolarHBondContact OD1-CE1 2.65Å; N102-H126 PolarHBondContact OD1-ND1 3.47Å; F113-H126 HydrophobicContact CE1-CB 4.33Å; F113-H126 AromaticContact CE1-ND1 3.98Å; F113-H126 HydrophobicContact CZ-CB 4.04Å; L122-H126 PolarHBondContact O-N 3.19Å; H126-A128 PolarHBondContact O-N 2.79Å
127V98.3Very high97Very high0 Ų058.8 Ų58.80%028%0.284CS..  trans-76103.7-179.1-176.80000109.8I29 T32 D85 L88 S99 M100 F129I29-V127 HydrophobicContact CD1-CG1 3.99Å; I29-V127 HydrophobicContact CG2-CG1 4.34Å; T32-V127 HydrophobicContact CG2-CG1 4.04Å; D85-V127 HydrophobicContact CB-CG2 3.94Å; D85-V127 WeakPolarHBondContact OD1-CG2 3.25Å; L88-V127 HydrophobicContact CD2-CG2 3.88Å; S99-V127 VanDerWaalsContact CA-O 3.29Å; S99-V127 WeakPolarHBondContact CA-O 3.45Å; S99-V127 PolarHBondContact OG-O 2.94Å; M100-V127 HydrophobicContact CB-CB 4.42Å; M100-V127 HydrophobicContact CG-CB 4.06Å; M100-V127 PolarHBondContact N-O 3.24Å; M100-V127 VanDerWaalsContact N-O 3.09Å; V127-F129 HydrophobicContact CG1-CB 4.4Å; V127-F129 WeakPolarHBondContact O-CD1 3.4Å; V127-F129 PolarHBondContact O-N 2.88Å
128A98.1Very high97.1Very high5 Ų557.6 Ų57.64%0.04127%0.273CS..EExtended strand (participates in β ladder)trans-74.1104.2173.100000110.7R90 I97 L98 H126R90-A128 HydrophobicContact CB-CB 3.98Å; I97-A128 HydrophobicContact CG2-CB 4.03Å; L98-A128 CarbonylContact O-C 3.49Å; L98-A128 WeakPolarHBondContact O-CA 3.26Å; H126-A128 PolarHBondContact O-N 2.79Å
129F98.1Very high97.1Very high0 Ų052.5 Ų52.50%025%0.251CS..EExtended strand (participates in β ladder)trans-112.9-9.7-163.472.3-96.9000117.8L24 F25 I29 T32 F36 L98 S99 M100 F112 V127L24-F129 HydrophobicContact CD2-CD2 4.11Å; L24-F129 HydrophobicContact CD2-CE2 4.06Å; F25-F129 WeakPolarHBondContact CD2-O 3.13Å; F25-F129 PolarHBondContact N-O 3.14Å; I29-F129 HydrophobicContact CD1-CB 3.14Å; T32-F129 HydrophobicContact CG2-CB 3.55Å; T32-F129 HydrophobicContact CG2-CD1 4.03Å; T32-F129 HydrophobicContact CG2-CG 3.82Å; F36-F129 HydrophobicContact CB-CD2 4.31Å; F36-F129 HydrophobicContact CB-CE2 3.79Å; F36-F129 HydrophobicContact CB-CZ 4.41Å; F36-F129 AromaticContact CD1-CE2 3.88Å; F36-F129 HydrophobicContact CD1-CE2 3.88Å; F36-F129 HydrophobicContact CD2-CE1 4.4Å; F36-F129 AromaticContact CD2-CE2 3.36Å; F36-F129 HydrophobicContact CD2-CE2 3.36Å; F36-F129 AromaticContact CD2-CZ 3.28Å; F36-F129 HydrophobicContact CD2-CZ 3.28Å; F36-F129 HydrophobicContact CE1-CE2 4.25Å; F36-F129 AromaticContact CE2-CE2 3.79Å; F36-F129 HydrophobicContact CE2-CE2 3.79Å; F36-F129 AromaticContact CE2-CZ 3.48Å; F36-F129 HydrophobicContact CE2-CZ 3.48Å; F36-F129 VanDerWaalsContact CE2-CZ 3.48Å; F36-F129 HydrophobicContact CG-CD2 4.34Å; F36-F129 AromaticContact CG-CE2 3.39Å; F36-F129 HydrophobicContact CG-CE2 3.39Å; F36-F129 AromaticContact CG-CZ 3.85Å; F36-F129 HydrophobicContact CG-CZ 3.85Å; F36-F129 HydrophobicContact CZ-CE2 4.19Å; F36-F129 HydrophobicContact CZ-CZ 4.18Å; L98-F129 HydrophobicContact CB-CD2 4.47Å; L98-F129 HydrophobicContact CB-CE1 4.1Å; L98-F129 HydrophobicContact CB-CE2 3.95Å; L98-F129 HydrophobicContact CB-CZ 3.75Å; L98-F129 HydrophobicContact CD2-CE2 4.02Å; L98-F129 HydrophobicContact CD2-CZ 3.99Å; L98-F129 PolarHBondContact O-N 3.43Å; S99-F129 VanDerWaalsContact C-CE1 3.42Å; M100-F129 HydrophobicContact CG-CD1 3.78Å; M100-F129 HydrophobicContact CG-CE1 4.09Å; M100-F129 HydrophobicContact SD-CD1 3.52Å; M100-F129 VanDerWaalsContact SD-CD1 3.52Å; M100-F129 HydrophobicContact SD-CE1 3.36Å; M100-F129 WeakPolarHBondContact SD-CE1 3.33Å; M100-F129 HydrophobicContact SD-CG 4.41Å; M100-F129 HydrophobicContact SD-CZ 4.18Å; F112-F129 HydrophobicContact CB-CE1 4.02Å; F112-F129 HydrophobicContact CB-CZ 4.03Å; V127-F129 HydrophobicContact CG1-CB 4.4Å; V127-F129 WeakPolarHBondContact O-CD1 3.4Å; V127-F129 PolarHBondContact O-N 2.88Å
130G98Very high97.1Very high0 Ų056.9 Ų56.90%027%0.271CS..EExtended strand (participates in β ladder)trans-160.6-180178.600000112.5K23 F25 L98K23-G130 CarbonylContact O-C 3.56Å; K23-G130 WeakPolarHBondContact O-CA 3.42Å; F25-G130 VanDerWaalsContact CE2-CA 3.5Å; L98-G130 PolarHBondContact N-O 3.32Å; L98-G130 PolarHBondContact O-N 3.1Å
131K98.1Very high97.2Very high101 Ų10153.2 Ų53.244%0.43926%0.258SS..EExtended strand (participates in β ladder)trans-145140.2172.3-173.7177.2178.5176.90110.5I22 K23 F25 G96 I97 K133I22-K131 WeakPolarHBondContact CA-O 3.46Å; K23-K131 PolarHBondContact N-O 2.89Å; K23-K131 PolarHBondContact O-N 3.41Å; F25-K131 HydrophobicContact CE1-CB 4.43Å; F25-K131 HydrophobicContact CZ-CB 3.86Å; G96-K131 CarbonylContact O-C 3.44Å; G96-K131 VanDerWaalsContact O-CA 3.28Å; G96-K131 WeakPolarHBondContact O-CA 3.36Å; I97-K131 HydrophobicContact CD1-CB 4.2Å; I97-K131 HydrophobicContact CD1-CD 4.02Å; I97-K131 HydrophobicContact CD1-CG 4.06Å; K131-K133 PolarHBondContact O-N 2.94Å; K131-K133 VanDerWaalsContact O-N 3.1Å
132V98.2Very high97.3Very high8 Ų846.6 Ų46.65%0.04823%0.233CC..EExtended strand (participates in β ladder)trans-58.4114166.3179.30000108.3I20 S21 I22 G96 L98 I114 E134 V136 V139I20-V132 HydrophobicContact CB-CG1 4.34Å; I20-V132 HydrophobicContact CD1-CG2 4.46Å; S21-V132 CarbonylContact O-C 3.52Å; S21-V132 WeakPolarHBondContact O-CA 3.37Å; I22-V132 HydrophobicContact CG1-CG2 4.4Å; G96-V132 PolarHBondContact O-N 2.99Å; L98-V132 HydrophobicContact CD1-CG2 4.06Å; I114-V132 HydrophobicContact CG2-CG2 4.02Å; V132-E134 VanDerWaalsContact CG1-O 3.24Å; V132-E134 WeakPolarHBondContact CG1-O 3.33Å; V132-V136 HydrophobicContact CG1-CB 4.27Å; V132-V139 HydrophobicContact CG2-CG2 4.08Å
133K97Very high97.3Very high121 Ų12147 Ų4753%0.52624%0.235SC..EExtended strand (participates in β ladder)trans-80.5-47-177.4-175.9-163.3171.4-1420110.5V5 S21 K23 K131V5-K133 HydrophobicContact CG1-CD 4.46Å; S21-K133 PolarHBondContact O-N 3.47Å; K23-K133 HydrophobicContact CB-CB 4.34Å; K131-K133 PolarHBondContact O-N 2.94Å; K131-K133 VanDerWaalsContact O-N 3.1Å
134E96.9Very high97.3Very high94 Ų9452.7 Ų52.744%0.43926%0.26SS..EExtended strand (participates in β ladder)trans-131.2151.2178.6-62145.2-165.100110.1S21 V132S21-E134 PolarHBondContact N-O 3.49Å; S21-E134 VanDerWaalsContact OG-CB 3.26Å; S21-E134 WeakPolarHBondContact OG-CB 3.19Å; S21-E134 PolarHBondContact OG-N 3.35Å; S21-E134 PolarHBondContact OG-OE2 3.21Å; V132-E134 VanDerWaalsContact CG1-O 3.24Å; V132-E134 WeakPolarHBondContact CG1-O 3.33Å
135R96.5Very high97.4Very high135 Ų13551.7 Ų51.751%0.50924%0.242SC..  trans67.141.1173.5-53.3-70.7-69.7-89.5-3.2114.4R19 I20 N137 I138R19-R135 WeakPolarHBondContact O-CB 3.26Å; I20-R135 HydrophobicContact CG2-CB 4.31Å; I20-R135 WeakPolarHBondContact CG2-O 3.42Å; R135-N137 WeakPolarHBondContact CA-OD1 3.47Å; R135-N137 PolarHBondContact O-N 2.78Å; R135-N137 VanDerWaalsContact O-N 3.15Å; R135-I138 HydrophobicContact CB-CG1 4.03Å; R135-I138 WeakPolarHBondContact O-CB 3.16Å; R135-I138 PolarHBondContact O-N 3.44Å
136V96Very high97.4Very high53 Ų5346.3 Ų46.332%0.32122%0.221SC..Hα-helixtrans-55.9-27.8172.470.50000112.8V132 I138 V139 E140V132-V136 HydrophobicContact CG1-CB 4.27Å; V136-I138 PolarHBondContact O-N 2.88Å; V136-I138 VanDerWaalsContact O-N 3.09Å; V136-V139 WeakPolarHBondContact O-CA 3.39Å; V136-V139 VanDerWaalsContact O-CB 3.24Å; V136-V139 WeakPolarHBondContact O-CB 3.43Å; V136-V139 PolarHBondContact O-N 3.4Å; V136-E140 PolarHBondContact O-N 2.93Å
137N96.6Very high97.3Very high77 Ų7751 Ų5141%0.41224%0.238SC..Hα-helixtrans-59.5-19.8174.270.5-66000114.2R135 E140 A141R135-N137 WeakPolarHBondContact CA-OD1 3.47Å; R135-N137 PolarHBondContact O-N 2.78Å; R135-N137 VanDerWaalsContact O-N 3.15Å; N137-E140 WeakPolarHBondContact CA-OE2 3.42Å; N137-A141 WeakPolarHBondContact O-CB 3.44Å; N137-A141 PolarHBondContact O-N 3.28Å
138I97.9Very high97.1Very high8 Ų862.1 Ų62.14%0.04128%0.28CS..Hα-helixtrans-72.5-34.4171.2-58.9-57.8000111I10 L17 I20 R135 V136 A141 M142I10-I138 HydrophobicContact CB-CG2 4.26Å; I10-I138 HydrophobicContact CG1-CG2 4.22Å; L17-I138 HydrophobicContact CD2-CG2 4.23Å; L17-I138 HydrophobicContact CG-CG2 4.27Å; L17-I138 WeakPolarHBondContact O-CD1 3.27Å; I20-I138 HydrophobicContact CG2-CB 3.63Å; I20-I138 HydrophobicContact CG2-CG1 4.13Å; I20-I138 HydrophobicContact CG2-CG2 3.9Å; R135-I138 HydrophobicContact CB-CG1 4.03Å; R135-I138 WeakPolarHBondContact O-CB 3.16Å; R135-I138 PolarHBondContact O-N 3.44Å; V136-I138 PolarHBondContact O-N 2.88Å; V136-I138 VanDerWaalsContact O-N 3.09Å; I138-A141 PolarHBondContact O-N 3.29Å; I138-M142 VanDerWaalsContact O-CG 3.25Å; I138-M142 WeakPolarHBondContact O-CG 3.05Å; I138-M142 PolarHBondContact O-N 2.77Å
139V96.7Very high97Very high0 Ų066.6 Ų66.60%030%0.304CS..Hα-helixtrans-65.7-45.3173.6-174.50000109.7I114 V132 V136 A141 M142 E143I114-V139 HydrophobicContact CB-CG1 4.26Å; I114-V139 HydrophobicContact CD1-CG2 4.39Å; I114-V139 HydrophobicContact CG2-CG1 3.77Å; I114-V139 HydrophobicContact CG2-CG2 3.97Å; V132-V139 HydrophobicContact CG2-CG2 4.08Å; V136-V139 WeakPolarHBondContact O-CA 3.39Å; V136-V139 VanDerWaalsContact O-CB 3.24Å; V136-V139 WeakPolarHBondContact O-CB 3.43Å; V136-V139 PolarHBondContact O-N 3.4Å; V139-A141 VanDerWaalsContact C-N 3.29Å; V139-A141 PolarHBondContact O-N 3.3Å; V139-M142 WeakPolarHBondContact O-CB 3.32Å; V139-M142 PolarHBondContact O-N 2.82Å; V139-E143 PolarHBondContact O-N 2.79Å; V139-E143 VanDerWaalsContact O-N 3.17Å
140E96.5Very high96.7Very high91 Ų9168.4 Ų68.443%0.42532%0.316SS..Hα-helixtrans-58-42.8173.8-62.7166.2-176.500110.9V136 N137 M142 E143V136-E140 PolarHBondContact O-N 2.93Å; N137-E140 WeakPolarHBondContact CA-OE2 3.42Å; E140-M142 VanDerWaalsContact C-N 3.31Å; E140-M142 PolarHBondContact O-N 2.87Å; E140-E143 WeakPolarHBondContact O-CB 3.36Å; E140-E143 PolarHBondContact O-N 2.87Å
141A97.4Very high96.5Very high27 Ų2775.1 Ų75.122%0.22335%0.345CS..Hα-helixtrans-63.2-35.2174.900000112.9L17 N137 I138 V139 E143 H144 F145L17-A141 HydrophobicContact CD1-CB 4.29Å; L17-A141 HydrophobicContact CD2-CB 4.46Å; N137-A141 WeakPolarHBondContact O-CB 3.44Å; N137-A141 PolarHBondContact O-N 3.28Å; I138-A141 PolarHBondContact O-N 3.29Å; V139-A141 VanDerWaalsContact C-N 3.29Å; V139-A141 PolarHBondContact O-N 3.3Å; A141-E143 VanDerWaalsContact C-N 3.29Å; A141-E143 PolarHBondContact O-N 3.19Å; A141-H144 PolarHBondContact O-N 2.86Å; A141-F145 VanDerWaalsContact O-CD2 3.3Å; A141-F145 WeakPolarHBondContact O-CD2 3.32Å; A141-F145 WeakPolarHBondContact O-CE2 3.18Å
142M98.1Very high96.4Very high0 Ų072.6 Ų72.60%034%0.338CS..Hα-helixtrans-63.2-36.5175.2-69.2163.154.100111.8I10 L17 F53 I56 C62 I138 V139 E140 H144 F145 I156I10-M142 HydrophobicContact CG1-SD 4.4Å; I10-M142 HydrophobicContact CG2-CG 4.25Å; I10-M142 HydrophobicContact CG2-SD 4.08Å; L17-M142 HydrophobicContact CD2-CG 3.74Å; F53-M142 HydrophobicContact CB-CE 4.28Å; F53-M142 HydrophobicContact CD1-CE 3.6Å; F53-M142 HydrophobicContact CD2-CE 3.56Å; F53-M142 HydrophobicContact CE1-CE 3.69Å; F53-M142 HydrophobicContact CE2-CE 3.66Å; F53-M142 HydrophobicContact CG-CE 3.52Å; F53-M142 HydrophobicContact CZ-CE 3.72Å; I56-M142 HydrophobicContact CD1-CB 4.43Å; C62-M142 HydrophobicContact CB-CE 3.75Å; I138-M142 VanDerWaalsContact O-CG 3.25Å; I138-M142 WeakPolarHBondContact O-CG 3.05Å; I138-M142 PolarHBondContact O-N 2.77Å; V139-M142 WeakPolarHBondContact O-CB 3.32Å; V139-M142 PolarHBondContact O-N 2.82Å; E140-M142 VanDerWaalsContact C-N 3.31Å; E140-M142 PolarHBondContact O-N 2.87Å; M142-H144 VanDerWaalsContact C-N 3.27Å; M142-H144 PolarHBondContact O-N 3.23Å; M142-F145 PolarHBondContact O-N 2.86Å; M142-I156 HydrophobicContact CE-CG2 3.97Å; M142-I156 HydrophobicContact CG-CG2 3.91Å; M142-I156 HydrophobicContact SD-CG2 4.32Å
143E97.1Very high96.3Very high27 Ų2774.5 Ų74.513%0.12635%0.352CS..Hα-helixtrans-60.9-33.9179.3-66.6-173.676.400113.2P58 G59 A116 V139 E140 A141 F145 G146P58-E143 VanDerWaalsContact CA-OE1 3.31Å; P58-E143 WeakPolarHBondContact CA-OE1 3.3Å; G59-E143 PolarHBondContact N-OE1 2.78Å; A116-E143 HydrophobicContact CB-CG 3.92Å; A116-E143 WeakPolarHBondContact CB-OE1 3.17Å; A116-E143 WeakPolarHBondContact CB-OE2 3.28Å; V139-E143 PolarHBondContact O-N 2.79Å; V139-E143 VanDerWaalsContact O-N 3.17Å; E140-E143 WeakPolarHBondContact O-CB 3.36Å; E140-E143 PolarHBondContact O-N 2.87Å; A141-E143 VanDerWaalsContact C-N 3.29Å; A141-E143 PolarHBondContact O-N 3.19Å; E143-F145 PolarHBondContact O-N 3.27Å; E143-G146 PolarHBondContact O-N 2.88Å
144H97.3Very high96.3Very high159 Ų15972.7 Ų72.774%0.73634%0.344SS*.THydrogen-bonded Turntrans-60.6-14.1175.7-69.8-52.9000113.6A141 M142A141-H144 PolarHBondContact O-N 2.86Å; M142-H144 VanDerWaalsContact C-N 3.27Å; M142-H144 PolarHBondContact O-N 3.23Å
145F97.7Very high96.4Very high27 Ų2774.3 Ų74.312%0.11835%0.35CS..THydrogen-bonded Turntrans-99-2.9174.8-50.3-59.3000113.6R12 L17 A141 M142 E143 T152 S153 K154 I156R12-F145 VanDerWaalsContact CD-CE1 3.43Å; R12-F145 HydrophobicContact CG-CE2 4.36Å; R12-F145 HydrophobicContact CG-CZ 4.4Å; L17-F145 HydrophobicContact CD1-CE2 4.28Å; L17-F145 HydrophobicContact CD2-CE2 4.32Å; A141-F145 VanDerWaalsContact O-CD2 3.3Å; A141-F145 WeakPolarHBondContact O-CD2 3.32Å; A141-F145 WeakPolarHBondContact O-CE2 3.18Å; M142-F145 PolarHBondContact O-N 2.86Å; E143-F145 PolarHBondContact O-N 3.27Å; F145-T152 CarbonylContact O-C 3.43Å; F145-T152 VanDerWaalsContact O-CA 3.31Å; F145-T152 WeakPolarHBondContact O-CA 3.43Å; F145-S153 WeakPolarHBondContact CA-OG 3.35Å; F145-S153 PolarHBondContact O-N 3.25Å; F145-S153 PolarHBondContact O-OG 3.04Å; F145-S153 VanDerWaalsContact O-OG 3.04Å; F145-K154 HydrophobicContact CB-CB 4.14Å; F145-K154 HydrophobicContact CB-CG 4.41Å; F145-K154 HydrophobicContact CD1-CB 4.11Å; F145-K154 HydrophobicContact CD1-CG 3.61Å; F145-K154 HydrophobicContact CE1-CG 4.26Å; F145-K154 HydrophobicContact CG-CB 4.1Å; F145-K154 HydrophobicContact CG-CG 4.12Å; F145-I156 HydrophobicContact CB-CD1 4.13Å; F145-I156 HydrophobicContact CB-CG1 4.38Å; F145-I156 HydrophobicContact CD2-CD1 3.52Å; F145-I156 HydrophobicContact CD2-CG1 4.37Å; F145-I156 HydrophobicContact CE2-CD1 4.29Å; F145-I156 HydrophobicContact CG-CD1 3.98Å
146G97.2Very high96.4Very high9 Ų967.9 Ų67.99%0.09333%0.325CS..BIsolated β-bridgetrans-93.8165.1177.100000114I56 E143I56-G146 WeakPolarHBondContact O-CA 3.17Å; E143-G146 PolarHBondContact O-N 2.88Å
147Y96.4Very high96.6Very high128 Ų12866.1 Ų66.150%0.50232%0.315SS..  trans-129.5160.8174.6-67.4-73.5000111I56 N149 S150 K151I56-Y147 PolarHBondContact O-N 2.79Å; Y147-N149 WeakPolarHBondContact CB-OD1 3.45Å; Y147-N149 PolarHBondContact O-N 3.28Å; Y147-S150 WeakPolarHBondContact O-CA 3.22Å; Y147-S150 PolarHBondContact O-N 3.02Å; Y147-K151 HydrophobicContact CD2-CB 4.3Å; Y147-K151 PolarHBondContact N-O 3.39Å
148R94.3Very high96.7Very high235 Ų23562.5 Ų62.589%0.88730%0.295SS*.THydrogen-bonded Turntrans-60.1-29.3175.6-70.7-172.6176.3-174.7-0.4113.3S150R148-S150 PolarHBondContact O-N 3.05Å
149N94.3Very high96.7Very high99 Ų9963.8 Ų63.853%0.52931%0.308SS..THydrogen-bonded Turntrans-81.716.5172.870.6-0.9000113.1Y147 K151Y147-N149 WeakPolarHBondContact CB-OD1 3.45Å; Y147-N149 PolarHBondContact O-N 3.28Å; N149-K151 PolarHBondContact O-N 3.06Å; N149-K151 WeakPolarHBondContact OD1-CB 3.4Å; N149-K151 PolarHBondContact OD1-N 3.35Å
150S92.2Very high96.8Very high37 Ų3765.8 Ų65.826%0.25932%0.318SS..SBendtrans68.7-2.9174.195.10000117.2R55 I56 Y147 R148R55-S150 WeakPolarHBondContact CA-O 3.11Å; R55-S150 VanDerWaalsContact CG-CB 3.46Å; I56-S150 PolarHBondContact N-O 3.17Å; Y147-S150 WeakPolarHBondContact O-CA 3.22Å; Y147-S150 PolarHBondContact O-N 3.02Å; R148-S150 PolarHBondContact O-N 3.05Å
151K94Very high96.9Very high142 Ų14261.6 Ų61.662%0.61730%0.299SS*.  trans-68.9160.8174.5-64.9-174.4179.3-177.70111.1Y147 N149Y147-K151 HydrophobicContact CD2-CB 4.3Å; Y147-K151 PolarHBondContact N-O 3.39Å; N149-K151 PolarHBondContact O-N 3.06Å; N149-K151 WeakPolarHBondContact OD1-CB 3.4Å; N149-K151 PolarHBondContact OD1-N 3.35Å
152T96Very high96.9Very high47 Ų4760.6 Ų60.629%0.28829%0.292SS..BIsolated β-bridgetrans-113.4135.9172.660.30000110.4I56 F145 K154I56-T152 HydrophobicContact CB-CG2 3.99Å; I56-T152 HydrophobicContact CD1-CG2 3.83Å; I56-T152 HydrophobicContact CG1-CG2 3.73Å; F145-T152 CarbonylContact O-C 3.43Å; F145-T152 VanDerWaalsContact O-CA 3.31Å; F145-T152 WeakPolarHBondContact O-CA 3.43Å; T152-K154 VanDerWaalsContact C-N 3.27Å; T152-K154 WeakPolarHBondContact CB-O 3.16Å; T152-K154 PolarHBondContact OG1-O 3.13Å
153S97Very high96.8Very high48 Ų4864.2 Ų64.234%0.33631%0.308SS..SBendtrans-76.8-17.8173.557.10000112.8F145F145-S153 WeakPolarHBondContact CA-OG 3.35Å; F145-S153 PolarHBondContact O-N 3.25Å; F145-S153 PolarHBondContact O-OG 3.04Å; F145-S153 VanDerWaalsContact O-OG 3.04Å
154K97.1Very high96.6Very high83 Ų8370.3 Ų70.336%0.36134%0.335SS..SBendtrans-141.1146.9-174.5-61.7-70168.7-167.60110R12 D13 F145 T152 I156R12-K154 HydrophobicContact CG-CB 3.68Å; R12-K154 HydrophobicContact CG-CD 4.33Å; R12-K154 HydrophobicContact CG-CG 3.98Å; D13-K154 WeakPolarHBondContact OD2-CD 3.32Å; D13-K154 WeakPolarHBondContact OD2-CE 3.47Å; D13-K154 IonicContact OD2-NZ 2.77Å; D13-K154 PolarHBondContact OD2-NZ 3.04Å; F145-K154 HydrophobicContact CB-CB 4.14Å; F145-K154 HydrophobicContact CB-CG 4.41Å; F145-K154 HydrophobicContact CD1-CB 4.11Å; F145-K154 HydrophobicContact CD1-CG 3.61Å; F145-K154 HydrophobicContact CE1-CG 4.26Å; F145-K154 HydrophobicContact CG-CB 4.1Å; F145-K154 HydrophobicContact CG-CG 4.12Å; T152-K154 VanDerWaalsContact C-N 3.27Å; T152-K154 WeakPolarHBondContact CB-O 3.16Å; T152-K154 PolarHBondContact OG1-O 3.13Å; K154-I156 HydrophobicContact CB-CD1 4.11Å; K154-I156 PolarHBondContact O-N 2.93Å; K154-I156 VanDerWaalsContact O-N 3.13Å
155K97.5Very high96.6Very high128 Ų12865.9 Ų65.956%0.55732%0.315SS*.  trans-78.4102.2176.5-169.4179.8178.2177.20109D13D13-K155 PolarHBondContact N-O 3.14Å; D13-K155 PolarHBondContact OD1-N 2.84Å
156I98.4Very high96.5Very high0 Ų067.9 Ų67.90%033%0.325CS..EExtended strand (participates in β ladder)trans-89.1115.1176.1-51.1-52.5000108.9I10 T11 R12 C52 F53 I56 M142 F145 K154I10-I156 HydrophobicContact CG2-CG2 3.63Å; T11-I156 CarbonylContact O-C 3.53Å; T11-I156 VanDerWaalsContact O-CA 3.32Å; T11-I156 WeakPolarHBondContact O-CA 3.21Å; R12-I156 HydrophobicContact CB-CD1 3.92Å; R12-I156 HydrophobicContact CG-CD1 3.88Å; C52-I156 CarbonylContact C-O 3.46Å; C52-I156 WeakPolarHBondContact CA-O 3.37Å; C52-I156 WeakPolarHBondContact CB-O 3.31Å; F53-I156 HydrophobicContact CB-CB 4.22Å; F53-I156 HydrophobicContact CB-CG2 4.33Å; F53-I156 HydrophobicContact CD2-CG2 3.85Å; F53-I156 HydrophobicContact CG-CG2 4.4Å; F53-I156 PolarHBondContact N-O 3Å; I56-I156 HydrophobicContact CD1-CB 4.24Å; I56-I156 HydrophobicContact CD1-CG1 3.74Å; M142-I156 HydrophobicContact CE-CG2 3.97Å; M142-I156 HydrophobicContact CG-CG2 3.91Å; M142-I156 HydrophobicContact SD-CG2 4.32Å; F145-I156 HydrophobicContact CB-CD1 4.13Å; F145-I156 HydrophobicContact CB-CG1 4.38Å; F145-I156 HydrophobicContact CD2-CD1 3.52Å; F145-I156 HydrophobicContact CD2-CG1 4.37Å; F145-I156 HydrophobicContact CE2-CD1 4.29Å; F145-I156 HydrophobicContact CG-CD1 3.98Å; K154-I156 HydrophobicContact CB-CD1 4.11Å; K154-I156 PolarHBondContact O-N 2.93Å; K154-I156 VanDerWaalsContact O-N 3.13Å
157T98.4Very high96.5Very high17 Ų1771.2 Ų71.210%0.10434%0.338CS..EExtended strand (participates in β ladder)trans-126.2141-169.1-51.20000111.1I10 T11 S51 A159I10-T157 WeakPolarHBondContact CA-O 3.35Å; T11-T157 PolarHBondContact N-O 3.19Å; T11-T157 PolarHBondContact O-N 3.02Å; T11-T157 PolarHBondContact OG1-O 2.94Å; S51-T157 WeakPolarHBondContact O-CA 3.17Å; S51-T157 VanDerWaalsContact O-CG2 3.32Å; S51-T157 WeakPolarHBondContact O-CG2 3.33Å; T157-A159 PolarHBondContact O-N 2.93Å
158I98.7Very high96.5Very high0 Ų067.8 Ų67.80%033%0.328CS..EExtended strand (participates in β ladder)trans-78.891.8166.9-57.8172000106.9F8 E9 I10 G50 S51 F53 F112 D160 C161F8-I158 HydrophobicContact CB-CG2 4.15Å; F8-I158 HydrophobicContact CD1-CD1 4.44Å; F8-I158 HydrophobicContact CD1-CG2 3.87Å; F8-I158 HydrophobicContact CD2-CD1 3.9Å; F8-I158 HydrophobicContact CD2-CG1 4.27Å; F8-I158 HydrophobicContact CE1-CD1 4.4Å; F8-I158 HydrophobicContact CE1-CG2 4.47Å; F8-I158 HydrophobicContact CE2-CD1 3.83Å; F8-I158 HydrophobicContact CG-CD1 4.23Å; F8-I158 HydrophobicContact CG-CG1 4.34Å; F8-I158 HydrophobicContact CG-CG2 4.02Å; F8-I158 HydrophobicContact CZ-CD1 4.07Å; E9-I158 CarbonylContact O-C 3.52Å; E9-I158 WeakPolarHBondContact O-CA 3.41Å; I10-I158 HydrophobicContact CD1-CG1 4.18Å; G50-I158 PolarHBondContact N-O 2.94Å; S51-I158 PolarHBondContact O-N 2.87Å; F53-I158 HydrophobicContact CD2-CG1 4.45Å; F53-I158 HydrophobicContact CE2-CD1 4.07Å; F53-I158 HydrophobicContact CE2-CG1 3.69Å; F53-I158 HydrophobicContact CZ-CD1 4.32Å; F53-I158 HydrophobicContact CZ-CG1 4.38Å; F112-I158 HydrophobicContact CZ-CD1 4.26Å; I158-D160 WeakPolarHBondContact CG2-O 3.16Å; I158-C161 HydrophobicContact CG2-CB 3.79Å
159A98.4Very high96.6Very high36 Ų3657.4 Ų57.430%0.29829%0.293SS..EExtended strand (participates in β ladder)trans-69.3-36.3-176.500000112.2E9 T11 K49 T157E9-A159 PolarHBondContact O-N 3.23Å; T11-A159 HydrophobicContact CG2-CB 3.48Å; T11-A159 VanDerWaalsContact CG2-CB 3.48Å; K49-A159 WeakPolarHBondContact CE-O 3.42Å; K49-A159 WeakPolarHBondContact CG-O 3.34Å; T157-A159 PolarHBondContact O-N 2.93Å
160D98.4Very high96.7Very high41 Ų4154.6 Ų54.622%0.21928%0.277CS..EExtended strand (participates in β ladder)trans-146.4157.9169.9-156.433.6000110.5E9 K49 I158E9-D160 HydrophobicContact CB-CB 4.17Å; E9-D160 HydrophobicContact CG-CB 4.09Å; E9-D160 PolarHBondContact N-O 2.63Å; K49-D160 WeakPolarHBondContact CD-OD1 3.4Å; K49-D160 VanDerWaalsContact CE-OD1 3.32Å; K49-D160 WeakPolarHBondContact CE-OD1 3.36Å; K49-D160 IonicContact NZ-OD1 2.89Å; K49-D160 PolarHBondContact NZ-OD1 2.6Å; I158-D160 WeakPolarHBondContact CG2-O 3.16Å
161C98.4Very high97.1Very high3 Ų355.9 Ų55.92%0.0228%0.279CS..EExtended strand (participates in β ladder)trans-152.8166.7177.652.70000110.2F7 F8 S40 R47 K49 I158F7-C161 WeakPolarHBondContact O-CA 2.91Å; F7-C161 WeakPolarHBondContact O-CB 3.2Å; F8-C161 HydrophobicContact CD1-CB 3.42Å; F8-C161 VanDerWaalsContact CD1-CB 3.42Å; F8-C161 HydrophobicContact CE1-CB 3.75Å; S40-C161 CarbonylContact O-C 3.39Å; S40-C161 PolarHBondContact O-SG 3.17Å; R47-C161 PolarHBondContact NH2-O 2.8Å; R47-C161 PolarHBondContact NH2-SG 2.73Å; K49-C161 PolarHBondContact N-SG 3.44Å; I158-C161 HydrophobicContact CG2-CB 3.79Å
162G98Very high97.3Very high7 Ų749.2 Ų49.27%0.07225%0.253CS..EExtended strand (participates in β ladder)trans169.1-174.717800000111.7V6 F7 S40V6-G162 CarbonylContact C-O 3.5Å; V6-G162 WeakPolarHBondContact CA-O 3.45Å; V6-G162 WeakPolarHBondContact CB-O 3.5Å; F7-G162 WeakPolarHBondContact CD1-O 3.49Å; F7-G162 VanDerWaalsContact CE1-CA 3.47Å; F7-G162 PolarHBondContact N-O 2.89Å; F7-G162 PolarHBondContact O-N 2.96Å; S40-G162 PolarHBondContact O-N 3.17Å
163Q96.9Very high97.4Very high76 Ų7649.4 Ų49.436%0.35525%0.25SC..EExtended strand (participates in β ladder)trans-100.4145.1171.7-168.2-176.7-33.400108.8V5 V6 R37 T41V5-Q163 WeakPolarHBondContact O-CG 3.48Å; V6-Q163 HydrophobicContact CG1-CB 4.38Å; V6-Q163 HydrophobicContact CG1-CG 4.44Å; R37-Q163 VanDerWaalsContact NH1-OE1 3.09Å; T41-Q163 HydrophobicContact CG2-CB 3.8Å
164F92.1Very high97.5Very high154 Ų15449.5 Ų49.568%0.67524%0.242SC*.  trans-70.90167.1-73-88.4000111.5V5 F7V5-F164 HydrophobicContact CB-CD2 3.89Å; V5-F164 HydrophobicContact CG1-CD2 3.48Å; V5-F164 VanDerWaalsContact CG1-CD2 3.48Å; V5-F164 HydrophobicContact CG1-CE2 3.71Å; V5-F164 PolarHBondContact O-N 2.83Å; F7-F164 HydrophobicContact CB-CD2 4.41Å; F7-F164 HydrophobicContact CB-CE2 3.62Å; F7-F164 HydrophobicContact CB-CZ 3.86Å; F7-F164 HydrophobicContact CD1-CD2 4.44Å; F7-F164 HydrophobicContact CD1-CE2 4.36Å; F7-F164 HydrophobicContact CG-CE2 4.47Å

Retrieved 164 of 164 residues in 131.7 ms (Link to these results)

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