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

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

AlphaFold DB , UniProt , Accession A0A075B767, Species HUMAN (Homo sapiens, Human), Gene PPIAL4H, 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
1M67.2Low92.9Very high161 Ų16142.5 Ų42.579%0.79324%0.235SC*.  0144.70-145.3168.6-84.700107.9A26 P30M1-A26 HydrophobicContact CB-CB 4.27Å; M1-P30 HydrophobicContact CE-CB 3.68Å; M1-P30 HydrophobicContact SD-CB 3.61Å
2V83.6Confident93.3Very high126 Ų12640.2 Ų40.276%0.76422%0.223SC*.  trans-73.2134.8178.81770000109S4V2-S4 PolarHBondContact O-N 2.91Å; V2-S4 VanDerWaalsContact O-N 3.15Å
3N88.7Confident93.7Very high44 Ų4443.9 Ų43.924%0.23524%0.242CC..  trans-75.3102.5177.1-77.9-19.4000110.1L24 A26 D27N3-L24 VanDerWaalsContact CB-O 3.28Å; N3-L24 WeakPolarHBondContact CB-O 3.28Å; N3-L24 PolarHBondContact OD1-O 3.11Å; N3-L24 VanDerWaalsContact OD1-O 3.12Å; N3-A26 WeakPolarHBondContact OD1-CA 3.46Å; N3-A26 PolarHBondContact OD1-N 2.95Å; N3-D27 PolarHBondContact ND2-OD1 2.82Å; N3-D27 PolarHBondContact OD1-N 3.16Å; N3-D27 PolarHBondContact OD1-OD1 3.26Å; N3-D27 VanDerWaalsContact OD1-OD1 3.11Å
4S93Very high93.9Very high27 Ų2745 Ų4519%0.18927%0.268CS..  trans-66.7149.9175.6-54.90000111.8V2 L24V2-S4 PolarHBondContact O-N 2.91Å; V2-S4 VanDerWaalsContact O-N 3.15Å; S4-L24 PolarHBondContact O-N 3.07Å; S4-L24 VanDerWaalsContact O-N 3.09Å
5V97.7Very high94.2Very high34 Ų3452.7 Ų52.721%0.20630%0.297CS..EExtended strand (participates in β ladder)trans-109.5127.2169.4-1720000108I22 K133 Q163 F164V5-I22 CarbonylContact C-O 3.5Å; V5-I22 VanDerWaalsContact CA-O 3.27Å; V5-I22 WeakPolarHBondContact CA-O 3.48Å; V5-I22 WeakPolarHBondContact CG1-O 3.27Å; V5-K133 HydrophobicContact CG1-CD 4.39Å; V5-K133 HydrophobicContact CG2-CD 4.47Å; V5-Q163 WeakPolarHBondContact O-CG 3.48Å; V5-F164 HydrophobicContact CB-CD2 3.91Å; V5-F164 HydrophobicContact CG1-CD2 3.49Å; V5-F164 VanDerWaalsContact CG1-CD2 3.49Å; V5-F164 HydrophobicContact CG1-CE2 3.73Å; V5-F164 PolarHBondContact O-N 3.08Å
6V98.3Very high94.4Very high0 Ų056.8 Ų56.80%033%0.326CS..EExtended strand (participates in β ladder)trans-113164.7173.7-60.70000110.1S21 I22 L24 F36 R37 G162 Q163V6-S21 CarbonylContact O-C 3.46Å; V6-S21 WeakPolarHBondContact O-CA 3.15Å; V6-I22 HydrophobicContact CG2-CB 3.86Å; V6-I22 HydrophobicContact CG2-CD1 4.38Å; V6-I22 HydrophobicContact CG2-CG2 4.19Å; V6-I22 PolarHBondContact N-O 2.73Å; V6-I22 PolarHBondContact O-N 3.05Å; V6-L24 HydrophobicContact CG1-CD1 4.05Å; V6-L24 HydrophobicContact CG2-CD1 4.37Å; V6-L24 HydrophobicContact CG2-CD2 4.24Å; V6-L24 HydrophobicContact CG2-CG 4.39Å; V6-F36 HydrophobicContact CG2-CD1 3.94Å; V6-F36 HydrophobicContact CG2-CE1 3.66Å; V6-R37 HydrophobicContact CG1-CG 4.21Å; V6-G162 CarbonylContact C-O 3.35Å; V6-G162 WeakPolarHBondContact CA-O 3.27Å; V6-G162 WeakPolarHBondContact CB-O 3.49Å; V6-Q163 HydrophobicContact CG1-CB 4.33Å; V6-Q163 HydrophobicContact CG1-CG 4.3Å
7F98.6Very high94.7Very high21 Ų2156.3 Ų56.39%0.09232%0.322CS..EExtended strand (participates in β ladder)trans-130.2152.3176.868.7-90.9000111.9R19 I20 C161 G162 F164F7-R19 HydrophobicContact CB-CG 3.94Å; F7-R19 HydrophobicContact CD2-CG 4.41Å; F7-R19 VanDerWaalsContact CE2-NH2 3.34Å; F7-I20 WeakPolarHBondContact CA-O 2.99Å; F7-I20 WeakPolarHBondContact CB-O 3.24Å; F7-C161 VanDerWaalsContact CZ-C 3.49Å; F7-C161 WeakPolarHBondContact O-CA 3.32Å; F7-C161 WeakPolarHBondContact O-CB 3.3Å; F7-G162 WeakPolarHBondContact CD1-O 3.3Å; F7-G162 VanDerWaalsContact CE1-CA 3.48Å; F7-G162 PolarHBondContact N-O 2.86Å; F7-G162 PolarHBondContact O-N 3.12Å; F7-F164 HydrophobicContact CB-CD2 4.43Å; F7-F164 HydrophobicContact CB-CE2 3.64Å; F7-F164 HydrophobicContact CB-CZ 3.85Å; F7-F164 HydrophobicContact CD1-CD2 4.41Å; F7-F164 HydrophobicContact CD1-CE2 4.31Å; F7-F164 HydrophobicContact CD1-CZ 4.48Å; F7-F164 HydrophobicContact CG-CE2 4.44Å
8F98.7Very high94.9Very high0 Ų054.1 Ų54.10%031%0.313CS..EExtended strand (participates in β ladder)trans-122.5128.2162.8-66-19.3000109.6I10 R19 I20 I22 F36 Y48 F53 L112 I158 C161F8-I10 HydrophobicContact CB-CD1 3.74Å; F8-I10 HydrophobicContact CB-CG1 4.49Å; F8-R19 WeakPolarHBondContact O-CA 3.33Å; F8-I20 HydrophobicContact CB-CD1 4.25Å; F8-I20 HydrophobicContact CB-CG1 3.89Å; F8-I20 HydrophobicContact CD2-CD1 4.24Å; F8-I20 PolarHBondContact N-O 3.33Å; F8-I20 VanDerWaalsContact N-O 3.12Å; F8-I20 PolarHBondContact O-N 2.98Å; F8-I22 HydrophobicContact CD2-CD1 3.96Å; F8-I22 HydrophobicContact CE2-CD1 4.09Å; F8-I22 HydrophobicContact CG-CD1 4.27Å; F8-I22 HydrophobicContact CZ-CD1 4.49Å; F8-F36 HydrophobicContact CE1-CE1 4.48Å; F8-F36 HydrophobicContact CE1-CZ 4.3Å; F8-F36 AromaticContact CE2-CZ 3.9Å; F8-F36 HydrophobicContact CE2-CZ 3.9Å; F8-F36 AromaticContact CZ-CE1 3.98Å; F8-F36 HydrophobicContact CZ-CE1 3.98Å; F8-F36 HydrophobicContact CZ-CE2 4.2Å; F8-F36 AromaticContact CZ-CZ 3.4Å; F8-F36 HydrophobicContact CZ-CZ 3.4Å; F8-Y48 AromaticContact CE1-CD2 3.88Å; F8-Y48 HydrophobicContact CE1-CD2 3.88Å; F8-Y48 HydrophobicContact CE1-CG 4.39Å; F8-Y48 AromaticContact CZ-CD2 3.75Å; F8-Y48 HydrophobicContact CZ-CD2 3.75Å; F8-Y48 HydrophobicContact CZ-CE2 4.2Å; F8-Y48 HydrophobicContact CZ-CG 4.21Å; F8-F53 HydrophobicContact CD2-CZ 4.35Å; F8-L112 HydrophobicContact CE2-CD2 4.13Å; F8-L112 HydrophobicContact CZ-CD2 4.29Å; F8-I158 HydrophobicContact CB-CG2 4.14Å; F8-I158 HydrophobicContact CD1-CD1 4.35Å; F8-I158 HydrophobicContact CD1-CG2 3.9Å; F8-I158 HydrophobicContact CD2-CD1 3.76Å; F8-I158 HydrophobicContact CD2-CG1 4.19Å; F8-I158 HydrophobicContact CE1-CD1 4.32Å; F8-I158 HydrophobicContact CE2-CD1 3.67Å; F8-I158 HydrophobicContact CG-CD1 4.12Å; F8-I158 HydrophobicContact CG-CG1 4.29Å; F8-I158 HydrophobicContact CG-CG2 4.03Å; F8-I158 HydrophobicContact CZ-CD1 3.97Å; F8-C161 HydrophobicContact CD1-CB 3.46Å; F8-C161 VanDerWaalsContact CD1-CB 3.46Å; F8-C161 HydrophobicContact CE1-CB 3.81Å
9D98.7Very high95.1Very high37 Ų3756.2 Ų56.220%0.19832%0.315CS..EExtended strand (participates in β ladder)trans-87110.6164.8-72.8-28.4000109R19 I158 A159 D160D9-R19 VanDerWaalsContact OD1-CB 3.26Å; D9-R19 WeakPolarHBondContact OD1-CB 3.48Å; D9-R19 WeakPolarHBondContact OD1-CG 3.42Å; D9-R19 IonicContact OD1-CZ 2.96Å; D9-R19 IonicContact OD1-NE 2.7Å; D9-R19 PolarHBondContact OD1-NE 3.11Å; D9-R19 IonicContact OD1-NH2 3.8Å; D9-R19 PolarHBondContact OD1-NH2 3.28Å; D9-R19 IonicContact OD2-CZ 3.37Å; D9-R19 IonicContact OD2-NE 3.56Å; D9-R19 IonicContact OD2-NH2 2.89Å; D9-R19 PolarHBondContact OD2-NH2 2.9Å; D9-I158 CarbonylContact O-C 3.49Å; D9-I158 WeakPolarHBondContact O-CA 3.46Å; D9-A159 PolarHBondContact O-N 3.33Å; D9-D160 HydrophobicContact CB-CB 4.15Å; D9-D160 PolarHBondContact N-O 2.84Å
10I98.7Very high95.3Very high2 Ų253.4 Ų53.41%0.0130%0.3CS..EExtended strand (participates in β ladder)trans-92.4133.8-176.5-53.6-56.9000109.7F8 L17 G18 F53 I138 M142 I156 I158F8-I10 HydrophobicContact CB-CD1 3.74Å; F8-I10 HydrophobicContact CB-CG1 4.49Å; I10-L17 HydrophobicContact CB-CB 4.4Å; I10-L17 HydrophobicContact CG2-CB 4.21Å; I10-L17 HydrophobicContact CG2-CD2 3.95Å; I10-L17 PolarHBondContact O-N 3.33Å; I10-G18 PolarHBondContact N-O 2.93Å; I10-G18 PolarHBondContact O-N 2.96Å; I10-F53 HydrophobicContact CD1-CE2 3.81Å; I10-I138 HydrophobicContact CB-CG2 4.2Å; I10-I138 HydrophobicContact CG1-CG2 4.14Å; I10-M142 HydrophobicContact CD1-SD 4.42Å; I10-M142 HydrophobicContact CG1-SD 4.13Å; I10-M142 HydrophobicContact CG2-CG 4.08Å; I10-M142 HydrophobicContact CG2-SD 3.92Å; I10-I156 HydrophobicContact CG2-CG2 3.65Å; I10-I158 HydrophobicContact CD1-CG1 4.22Å
11T98.6Very high95.4Very high16 Ų1651 Ų5110%0.09829%0.286CS..EExtended strand (participates in β ladder)trans-121.5151.3170.454.70000110.8K15 I156 T157 A159T11-K15 CarbonylContact C-O 3.52Å; T11-K15 WeakPolarHBondContact CA-O 3.46Å; T11-K15 WeakPolarHBondContact CB-O 3.14Å; T11-I156 CarbonylContact O-C 3.53Å; T11-I156 VanDerWaalsContact O-CA 3.31Å; T11-I156 WeakPolarHBondContact O-CA 3.18Å; T11-T157 PolarHBondContact N-O 3.15Å; T11-T157 PolarHBondContact O-N 2.95Å; T11-T157 WeakPolarHBondContact OG1-CB 3.25Å; T11-T157 PolarHBondContact OG1-O 3.36Å; T11-T157 VanDerWaalsContact OG1-O 3.13Å; T11-A159 HydrophobicContact CG2-CB 3.49Å; T11-A159 VanDerWaalsContact CG2-CB 3.49Å
12V98.4Very high96.9Very high14 Ų1443.3 Ų43.39%0.08525%0.249CC..EExtended strand (participates in β ladder)trans-124.5114.8174.2178.80000107.4G14 K15 L17 F145 K154 K155 I156V12-G14 PolarHBondContact O-N 3.02Å; V12-K15 PolarHBondContact N-O 2.97Å; V12-K15 WeakPolarHBondContact O-CB 3.33Å; V12-K15 PolarHBondContact O-N 2.99Å; V12-L17 HydrophobicContact CG2-CB 4.05Å; V12-L17 HydrophobicContact CG2-CD1 4.5Å; V12-L17 HydrophobicContact CG2-CD2 3.84Å; V12-L17 HydrophobicContact CG2-CG 4.35Å; V12-F145 HydrophobicContact CB-CE2 4.48Å; V12-F145 HydrophobicContact CG1-CD2 4.33Å; V12-F145 HydrophobicContact CG1-CE1 4.33Å; V12-F145 HydrophobicContact CG1-CE2 3.99Å; V12-F145 HydrophobicContact CG1-CZ 3.99Å; V12-F145 HydrophobicContact CG2-CD2 4.2Å; V12-F145 HydrophobicContact CG2-CE2 3.74Å; V12-F145 HydrophobicContact CG2-CZ 4.38Å; V12-K154 HydrophobicContact CG1-CB 3.65Å; V12-K154 HydrophobicContact CG1-CD 3.37Å; V12-K154 HydrophobicContact CG1-CG 4.14Å; V12-K155 WeakPolarHBondContact CA-O 3.14Å; V12-I156 HydrophobicContact CG2-CG1 4.31Å
13D97.5Very high97.6Very high89 Ų8941.8 Ų41.848%0.47623%0.232SC..THydrogen-bonded Turntrans49.342.6-172-59.3-25.5000112.3K15 K154 K155D13-K15 PolarHBondContact O-N 2.84Å; D13-K154 VanDerWaalsContact OD2-CD 3.31Å; D13-K154 WeakPolarHBondContact OD2-CD 3.13Å; D13-K154 WeakPolarHBondContact OD2-CG 3.31Å; D13-K155 PolarHBondContact N-O 2.91Å; D13-K155 PolarHBondContact OD1-N 2.62Å
14G97Very high98Very high59 Ų5939.8 Ų39.861%0.60822%0.221SC*.THydrogen-bonded Turntrans77.4-7.9-179.300000115.3V12V12-G14 PolarHBondContact O-N 3.02Å
15K98.2Very high98.2Very high160 Ų16039.1 Ų39.170%0.69622%0.215SC*.EExtended strand (participates in β ladder)trans-86.3133.8175.9-63-176-179.6-178.80110.6T11 V12 D13 L17T11-K15 CarbonylContact C-O 3.52Å; T11-K15 WeakPolarHBondContact CA-O 3.46Å; T11-K15 WeakPolarHBondContact CB-O 3.14Å; V12-K15 PolarHBondContact N-O 2.97Å; V12-K15 WeakPolarHBondContact O-CB 3.33Å; V12-K15 PolarHBondContact O-N 2.99Å; D13-K15 PolarHBondContact O-N 2.84Å; K15-L17 PolarHBondContact O-N 3.09Å
16P98.3Very high98.1Very high118 Ų11837.9 Ų37.977%0.76621%0.208SC*.EExtended strand (participates in β ladder)trans-57.8125.8176.4-24.934.4000111.9
17L98.3Very high97.9Very high49 Ų4941.2 Ų41.226%0.25723%0.226SC..EExtended strand (participates in β ladder)trans-94.5-41168.3-17664.6000110.1I10 V12 K15 I138 A141 M142I10-L17 HydrophobicContact CB-CB 4.4Å; I10-L17 HydrophobicContact CG2-CB 4.21Å; I10-L17 HydrophobicContact CG2-CD2 3.95Å; I10-L17 PolarHBondContact O-N 3.33Å; V12-L17 HydrophobicContact CG2-CB 4.05Å; V12-L17 HydrophobicContact CG2-CD1 4.5Å; V12-L17 HydrophobicContact CG2-CD2 3.84Å; V12-L17 HydrophobicContact CG2-CG 4.35Å; K15-L17 PolarHBondContact O-N 3.09Å; L17-I138 HydrophobicContact CD2-CG2 3.86Å; L17-I138 HydrophobicContact CG-CD1 4.29Å; L17-I138 HydrophobicContact CG-CG2 4.05Å; L17-I138 VanDerWaalsContact O-CD1 3.3Å; L17-I138 WeakPolarHBondContact O-CD1 3.35Å; L17-A141 HydrophobicContact CD1-CB 4.16Å; L17-A141 HydrophobicContact CD2-CB 4.22Å; L17-M142 HydrophobicContact CD2-CG 3.8Å
18G98.4Very high97.8Very high16 Ų1645.8 Ų45.817%0.16525%0.246CC..EExtended strand (participates in β ladder)trans149.8177.9173.900000113.3I10I10-G18 PolarHBondContact N-O 2.93Å; I10-G18 PolarHBondContact O-N 2.96Å
19R98.6Very high97.6Very high94 Ų9445.9 Ų45.936%0.35525%0.246SC..EExtended strand (participates in β ladder)trans-95.9134.9175.6-176.5169.3-73.2-168.5-3.9110.8F7 F8 D9 R135F7-R19 HydrophobicContact CB-CG 3.94Å; F7-R19 HydrophobicContact CD2-CG 4.41Å; F7-R19 VanDerWaalsContact CE2-NH2 3.34Å; F8-R19 WeakPolarHBondContact O-CA 3.33Å; D9-R19 VanDerWaalsContact OD1-CB 3.26Å; D9-R19 WeakPolarHBondContact OD1-CB 3.48Å; D9-R19 WeakPolarHBondContact OD1-CG 3.42Å; D9-R19 IonicContact OD1-CZ 2.96Å; D9-R19 IonicContact OD1-NE 2.7Å; D9-R19 PolarHBondContact OD1-NE 3.11Å; D9-R19 IonicContact OD1-NH2 3.8Å; D9-R19 PolarHBondContact OD1-NH2 3.28Å; D9-R19 IonicContact OD2-CZ 3.37Å; D9-R19 IonicContact OD2-NE 3.56Å; D9-R19 IonicContact OD2-NH2 2.89Å; D9-R19 PolarHBondContact OD2-NH2 2.9Å; R19-R135 WeakPolarHBondContact O-CB 3.2Å; R19-R135 WeakPolarHBondContact O-CG 3.41Å
20I98.5Very high97.6Very high0 Ų046 Ų460%025%0.249CC..EExtended strand (participates in β ladder)trans-105.6142.716360.3175.3000109.7F7 F8 I22 I114 V132 R135 I138 V139F7-I20 WeakPolarHBondContact CA-O 2.99Å; F7-I20 WeakPolarHBondContact CB-O 3.24Å; F8-I20 HydrophobicContact CB-CD1 4.25Å; F8-I20 HydrophobicContact CB-CG1 3.89Å; F8-I20 HydrophobicContact CD2-CD1 4.24Å; F8-I20 PolarHBondContact N-O 3.33Å; F8-I20 VanDerWaalsContact N-O 3.12Å; F8-I20 PolarHBondContact O-N 2.98Å; I20-I22 HydrophobicContact CD1-CD1 4.03Å; I20-I22 HydrophobicContact CD1-CG1 4.33Å; I20-I22 HydrophobicContact CG1-CD1 4.31Å; I20-I22 HydrophobicContact CG1-CG1 4.46Å; I20-I114 HydrophobicContact CD1-CD1 4.01Å; I20-V132 HydrophobicContact CB-CG1 4.41Å; I20-R135 HydrophobicContact CG2-CB 4.39Å; I20-R135 WeakPolarHBondContact CG2-O 3.2Å; I20-I138 HydrophobicContact CG2-CB 3.62Å; I20-I138 HydrophobicContact CG2-CG1 4.22Å; I20-I138 HydrophobicContact CG2-CG2 3.8Å; I20-V139 HydrophobicContact CD1-CG2 4.38Å; I20-V139 HydrophobicContact CG2-CG2 4.31Å
21S98.2Very high97.5Very high3 Ų352.4 Ų52.42%0.02128%0.277CS..EExtended strand (participates in β ladder)trans-106139.3168.466.90000109.5V6 V132 K133 E134V6-S21 CarbonylContact O-C 3.46Å; V6-S21 WeakPolarHBondContact O-CA 3.15Å; S21-V132 CarbonylContact O-C 3.58Å; S21-V132 WeakPolarHBondContact O-CA 3.41Å; S21-K133 PolarHBondContact O-N 3.28Å; S21-E134 PolarHBondContact N-O 2.88Å; S21-E134 VanDerWaalsContact OG-CB 3.26Å; S21-E134 WeakPolarHBondContact OG-CB 3.26Å; S21-E134 PolarHBondContact OG-N 3.28Å; S21-E134 VanDerWaalsContact OG-N 3.16Å; S21-E134 PolarHBondContact OG-OE2 3.21Å; S21-E134 VanDerWaalsContact OG-OE2 3.05Å
22I98.6Very high97.5Very high0 Ų051.6 Ų51.60%027%0.272CS..EExtended strand (participates in β ladder)trans-127.5121.7-171.4-63.6156.6000108.1V5 V6 F8 I20 L24 F36 L98 V132V5-I22 CarbonylContact C-O 3.5Å; V5-I22 VanDerWaalsContact CA-O 3.27Å; V5-I22 WeakPolarHBondContact CA-O 3.48Å; V5-I22 WeakPolarHBondContact CG1-O 3.27Å; V6-I22 HydrophobicContact CG2-CB 3.86Å; V6-I22 HydrophobicContact CG2-CD1 4.38Å; V6-I22 HydrophobicContact CG2-CG2 4.19Å; V6-I22 PolarHBondContact N-O 2.73Å; V6-I22 PolarHBondContact O-N 3.05Å; F8-I22 HydrophobicContact CD2-CD1 3.96Å; F8-I22 HydrophobicContact CE2-CD1 4.09Å; F8-I22 HydrophobicContact CG-CD1 4.27Å; F8-I22 HydrophobicContact CZ-CD1 4.49Å; I20-I22 HydrophobicContact CD1-CD1 4.03Å; I20-I22 HydrophobicContact CD1-CG1 4.33Å; I20-I22 HydrophobicContact CG1-CD1 4.31Å; I20-I22 HydrophobicContact CG1-CG1 4.46Å; I22-L24 HydrophobicContact CG2-CD2 3.87Å; I22-F36 HydrophobicContact CD1-CE1 4.34Å; I22-F36 HydrophobicContact CD1-CZ 4.47Å; I22-F36 HydrophobicContact CG2-CE1 4.49Å; I22-L98 HydrophobicContact CD1-CD2 3.89Å; I22-L98 HydrophobicContact CG1-CD1 4.26Å; I22-L98 HydrophobicContact CG1-CD2 4.23Å; I22-L98 HydrophobicContact CG2-CD1 3.64Å; I22-L98 HydrophobicContact CG2-CD2 3.73Å; I22-L98 HydrophobicContact CG2-CG 4.33Å; I22-V132 HydrophobicContact CG1-CG2 4.48Å
23K98.2Very high97.4Very high95 Ų9551 Ų5141%0.41327%0.269SS..EExtended strand (participates in β ladder)trans-88.2126.3171.2-178.4177.1-178.1176.50109.5G130 K131 K133K23-G130 CarbonylContact O-C 3.53Å; K23-G130 WeakPolarHBondContact O-CA 3.16Å; K23-K131 PolarHBondContact N-O 2.81Å; K23-K131 PolarHBondContact O-N 2.63Å; K23-K133 HydrophobicContact CB-CB 4.31Å
24L98Very high97.4Very high2 Ų249.4 Ų49.41%0.0126%0.258CS..EExtended strand (participates in β ladder)trans-92.3148.3176.3-52.8179.1000110.9N3 S4 V6 I22 A26 A33 F36 R37 F129N3-L24 VanDerWaalsContact CB-O 3.28Å; N3-L24 WeakPolarHBondContact CB-O 3.28Å; N3-L24 PolarHBondContact OD1-O 3.11Å; N3-L24 VanDerWaalsContact OD1-O 3.12Å; S4-L24 PolarHBondContact O-N 3.07Å; S4-L24 VanDerWaalsContact O-N 3.09Å; V6-L24 HydrophobicContact CG1-CD1 4.05Å; V6-L24 HydrophobicContact CG2-CD1 4.37Å; V6-L24 HydrophobicContact CG2-CD2 4.24Å; V6-L24 HydrophobicContact CG2-CG 4.39Å; I22-L24 HydrophobicContact CG2-CD2 3.87Å; L24-A26 VanDerWaalsContact C-N 3.32Å; L24-A26 PolarHBondContact O-N 3.31Å; L24-A33 HydrophobicContact CB-CB 4.03Å; L24-F36 HydrophobicContact CD1-CD1 4.19Å; L24-F36 HydrophobicContact CD2-CB 4.47Å; L24-F36 HydrophobicContact CD2-CD1 3.52Å; L24-F36 HydrophobicContact CD2-CE1 4.08Å; L24-F36 HydrophobicContact CD2-CG 4.25Å; L24-F36 HydrophobicContact CG-CD1 4.49Å; L24-R37 HydrophobicContact CD1-CB 3.88Å; L24-F129 HydrophobicContact CD2-CD2 4.15Å; L24-F129 HydrophobicContact CD2-CE2 4.17Å
25F97Very high97.5Very high13 Ų1346.6 Ų46.66%0.05723%0.229CC..  trans-94.547.7-179.1-53.4-38.4000112.6D27 K28 I29 R90 F129 K131F25-D27 PolarHBondContact O-N 3.04Å; F25-D27 VanDerWaalsContact O-N 3.08Å; F25-K28 PolarHBondContact O-N 3.14Å; F25-I29 HydrophobicContact CB-CD1 4.29Å; F25-I29 HydrophobicContact CB-CG1 4.06Å; F25-I29 WeakPolarHBondContact O-CG1 3.39Å; F25-I29 PolarHBondContact O-N 2.78Å; F25-R90 VanDerWaalsContact CD1-NH1 3.28Å; F25-R90 VanDerWaalsContact CE2-NE 3.3Å; F25-F129 VanDerWaalsContact CD2-O 3.3Å; F25-F129 WeakPolarHBondContact CD2-O 3.11Å; F25-F129 WeakPolarHBondContact CG-O 3.34Å; F25-F129 PolarHBondContact N-O 3.18Å; F25-K131 HydrophobicContact CE1-CB 4.34Å; F25-K131 HydrophobicContact CZ-CB 3.83Å
26A95.8Very high97.5Very high8 Ų839 Ų397%0.06620%0.196CC..THydrogen-bonded Turntrans-59.1-19.6-17900000113.9M1 N3 L24 K28 P30 A33M1-A26 HydrophobicContact CB-CB 4.27Å; N3-A26 WeakPolarHBondContact OD1-CA 3.46Å; N3-A26 PolarHBondContact OD1-N 2.95Å; L24-A26 VanDerWaalsContact C-N 3.32Å; L24-A26 PolarHBondContact O-N 3.31Å; A26-K28 VanDerWaalsContact C-N 3.29Å; A26-P30 WeakPolarHBondContact O-CD 3.33Å; A26-A33 HydrophobicContact CB-CB 3.73Å
27D94.7Very high97.5Very high69 Ų6934.7 Ų34.737%0.36917%0.165SC..THydrogen-bonded Turntrans-71.5-19.9172.771-64.5000114N3 F25N3-D27 PolarHBondContact ND2-OD1 2.82Å; N3-D27 PolarHBondContact OD1-N 3.16Å; N3-D27 PolarHBondContact OD1-OD1 3.26Å; N3-D27 VanDerWaalsContact OD1-OD1 3.11Å; F25-D27 PolarHBondContact O-N 3.04Å; F25-D27 VanDerWaalsContact O-N 3.08Å
28K94.5Very high97.4Very high118 Ų11832.4 Ų32.451%0.51315%0.152SC..THydrogen-bonded Turntrans-114.4-29.8-178.8-57.8-52.7-179.9-162.50113.8F25 A26 N87F25-K28 PolarHBondContact O-N 3.14Å; A26-K28 VanDerWaalsContact C-N 3.29Å; K28-N87 PolarHBondContact O-ND2 3.12Å
29I96.4Very high97.4Very high2 Ų231.6 Ų31.61%0.0115%0.145CC..  trans-144.264.1-174.347.1163.1000110F25 K31 T32 A33 E86 N87 V127 F129F25-I29 HydrophobicContact CB-CD1 4.29Å; F25-I29 HydrophobicContact CB-CG1 4.06Å; F25-I29 WeakPolarHBondContact O-CG1 3.39Å; F25-I29 PolarHBondContact O-N 2.78Å; I29-K31 VanDerWaalsContact C-N 3.29Å; I29-K31 PolarHBondContact O-N 3.49Å; I29-T32 HydrophobicContact CD1-CG2 4.33Å; I29-T32 PolarHBondContact O-N 2.8Å; I29-A33 WeakPolarHBondContact O-CB 3.41Å; I29-A33 PolarHBondContact O-N 3.15Å; I29-E86 WeakPolarHBondContact CA-OE2 3.35Å; I29-E86 HydrophobicContact CB-CB 4.37Å; I29-E86 HydrophobicContact CB-CG 4.25Å; I29-E86 WeakPolarHBondContact CB-OE2 3.47Å; I29-E86 HydrophobicContact CG2-CB 4.03Å; I29-E86 HydrophobicContact CG2-CG 4.07Å; I29-N87 WeakPolarHBondContact CG2-ND2 3.26Å; I29-V127 HydrophobicContact CD1-CG1 4.02Å; I29-V127 HydrophobicContact CG2-CG1 4.45Å; I29-F129 HydrophobicContact CD1-CB 3.26Å
30P96.9Very high97.3Very high39 Ų3927.1 Ų27.125%0.25313%0.128SC..Hα-helixtrans-55.2-37.9-175.620.9-34000114M1 A26 E34 E86M1-P30 HydrophobicContact CE-CB 3.68Å; M1-P30 HydrophobicContact SD-CB 3.61Å; A26-P30 WeakPolarHBondContact O-CD 3.33Å; P30-E34 WeakPolarHBondContact O-CB 3.45Å; P30-E34 PolarHBondContact O-N 3.15Å; P30-E86 WeakPolarHBondContact CD-OE1 3.35Å; P30-E86 VanDerWaalsContact CG-OE1 3.24Å; P30-E86 WeakPolarHBondContact CG-OE1 3.34Å; P30-E86 VanDerWaalsContact N-OE1 3.16Å
31K97.3Very high97.3Very high136 Ų13628.8 Ų28.859%0.59114%0.138SC*.Hα-helixtrans-68.7-46-179.5-64.4-178.1177.4-179.70111.7I29 A33 E34 N35 Y79 E86I29-K31 VanDerWaalsContact C-N 3.29Å; I29-K31 PolarHBondContact O-N 3.49Å; K31-A33 VanDerWaalsContact C-N 3.35Å; K31-A33 PolarHBondContact O-N 2.76Å; K31-E34 PolarHBondContact O-N 2.79Å; K31-N35 PolarHBondContact O-N 3.47Å; K31-Y79 HydrophobicContact CB-CE2 4.31Å; K31-Y79 PolarHBondContact O-OH 2.83Å; K31-E86 WeakPolarHBondContact CA-OE2 3.32Å; K31-E86 WeakPolarHBondContact CB-OE2 3.44Å; K31-E86 PolarHBondContact N-OE1 3.27Å; K31-E86 VanDerWaalsContact N-OE1 3.11Å; K31-E86 PolarHBondContact N-OE2 3.28Å
32T97.9Very high97.2Very high0 Ų029.4 Ų29.40%015%0.145CC..Hα-helixtrans-65.1-42.9179.7-49.50000110.9I29 N35 F36 F83 E86 M100 V127 F129I29-T32 HydrophobicContact CD1-CG2 4.33Å; I29-T32 PolarHBondContact O-N 2.8Å; T32-N35 PolarHBondContact O-N 3.23Å; T32-F36 PolarHBondContact O-N 2.82Å; T32-F83 HydrophobicContact CG2-CE2 4.2Å; T32-F83 HydrophobicContact CG2-CZ 4.17Å; T32-E86 PolarHBondContact N-OE2 2.91Å; T32-E86 PolarHBondContact OG1-OE2 3.04Å; T32-M100 HydrophobicContact CG2-CG 3.8Å; T32-M100 HydrophobicContact CG2-SD 3.92Å; T32-V127 HydrophobicContact CG2-CG1 3.94Å; T32-F129 HydrophobicContact CG2-CB 3.58Å; T32-F129 HydrophobicContact CG2-CD1 4.26Å; T32-F129 HydrophobicContact CG2-CG 4Å
33A97.9Very high97.1Very high2 Ų234.2 Ų34.22%0.01717%0.167CC..Hα-helixtrans-63.5-42.3176.500000111.9L24 A26 I29 K31 F36 R37L24-A33 HydrophobicContact CB-CB 4.03Å; A26-A33 HydrophobicContact CB-CB 3.73Å; I29-A33 WeakPolarHBondContact O-CB 3.41Å; I29-A33 PolarHBondContact O-N 3.15Å; K31-A33 VanDerWaalsContact C-N 3.35Å; K31-A33 PolarHBondContact O-N 2.76Å; A33-F36 PolarHBondContact O-N 2.93Å; A33-R37 WeakPolarHBondContact O-CB 3.39Å; A33-R37 PolarHBondContact O-N 3.44Å
34E97.6Very high96.9Very high54 Ų5435 Ų3525%0.25217%0.171SC..Hα-helixtrans-66.7-40.6179.4178.555.9-161.100112.2P30 K31 F36 R37 A38 I78P30-E34 WeakPolarHBondContact O-CB 3.45Å; P30-E34 PolarHBondContact O-N 3.15Å; K31-E34 PolarHBondContact O-N 2.79Å; E34-F36 VanDerWaalsContact C-N 3.32Å; E34-F36 PolarHBondContact O-N 2.89Å; E34-R37 PolarHBondContact O-N 2.88Å; E34-R37 IonicContact OE1-CZ 2.8Å; E34-R37 IonicContact OE1-NE 2.77Å; E34-R37 IonicContact OE1-NH2 3.52Å; E34-R37 PolarHBondContact OE1-NH2 3.43Å; E34-R37 IonicContact OE2-CZ 3.42Å; E34-R37 IonicContact OE2-NE 3.3Å; E34-R37 PolarHBondContact OE2-NE 2.91Å; E34-R37 IonicContact OE2-NH2 2.71Å; E34-A38 VanDerWaalsContact O-CB 3.31Å; E34-A38 WeakPolarHBondContact O-CB 3.21Å; E34-A38 PolarHBondContact O-N 3.16Å; E34-I78 HydrophobicContact CG-CD1 4.03Å
35N97.8Very high96.7Very high0 Ų038.5 Ų38.50%021%0.207CC..Hα-helixtrans-53.8-50.5171.317867.9000111.3K31 T32 R37 L39 S77 I78 Y79 F83 G109K31-N35 PolarHBondContact O-N 3.47Å; T32-N35 PolarHBondContact O-N 3.23Å; N35-R37 PolarHBondContact O-N 3.18Å; N35-L39 WeakPolarHBondContact O-CB 3.4Å; N35-L39 VanDerWaalsContact O-CG 3.24Å; N35-L39 WeakPolarHBondContact O-CG 3.42Å; N35-L39 PolarHBondContact O-N 3.11Å; N35-S77 VanDerWaalsContact OD1-CA 3.31Å; N35-S77 WeakPolarHBondContact OD1-CA 3.41Å; N35-S77 WeakPolarHBondContact OD1-CB 3.19Å; N35-I78 HydrophobicContact CB-CD1 4.46Å; N35-I78 HydrophobicContact CB-CG1 4.18Å; N35-I78 PolarHBondContact OD1-N 2.86Å; N35-Y79 HydrophobicContact CB-CE2 3.91Å; N35-F83 HydrophobicContact CB-CE1 4.34Å; N35-F83 HydrophobicContact CB-CZ 4.3Å; N35-F83 WeakPolarHBondContact ND2-CE1 3.26Å; N35-G109 PolarHBondContact ND2-O 2.86Å
36F98.1Very high96.6Very high0 Ų039.9 Ų39.90%021%0.213CC..Hα-helixtrans-65.7-41-179.8-165.1-96.2000113.4V6 F8 I22 L24 T32 A33 E34 L39 S40 Y48 L98 L112 F129V6-F36 HydrophobicContact CG2-CD1 3.94Å; V6-F36 HydrophobicContact CG2-CE1 3.66Å; F8-F36 HydrophobicContact CE1-CE1 4.48Å; F8-F36 HydrophobicContact CE1-CZ 4.3Å; F8-F36 AromaticContact CE2-CZ 3.9Å; F8-F36 HydrophobicContact CE2-CZ 3.9Å; F8-F36 AromaticContact CZ-CE1 3.98Å; F8-F36 HydrophobicContact CZ-CE1 3.98Å; F8-F36 HydrophobicContact CZ-CE2 4.2Å; F8-F36 AromaticContact CZ-CZ 3.4Å; F8-F36 HydrophobicContact CZ-CZ 3.4Å; I22-F36 HydrophobicContact CD1-CE1 4.34Å; I22-F36 HydrophobicContact CD1-CZ 4.47Å; I22-F36 HydrophobicContact CG2-CE1 4.49Å; L24-F36 HydrophobicContact CD1-CD1 4.19Å; L24-F36 HydrophobicContact CD2-CB 4.47Å; L24-F36 HydrophobicContact CD2-CD1 3.52Å; L24-F36 HydrophobicContact CD2-CE1 4.08Å; L24-F36 HydrophobicContact CD2-CG 4.25Å; L24-F36 HydrophobicContact CG-CD1 4.49Å; T32-F36 PolarHBondContact O-N 2.82Å; A33-F36 PolarHBondContact O-N 2.93Å; E34-F36 VanDerWaalsContact C-N 3.32Å; E34-F36 PolarHBondContact O-N 2.89Å; F36-L39 PolarHBondContact O-N 2.74Å; F36-S40 WeakPolarHBondContact O-CB 3.48Å; F36-S40 PolarHBondContact O-N 2.93Å; F36-S40 PolarHBondContact O-OG 3.41Å; F36-Y48 AromaticContact CD2-CE2 3.77Å; F36-Y48 HydrophobicContact CD2-CE2 3.77Å; F36-Y48 AromaticContact CD2-CZ 4Å; F36-Y48 WeakPolarHBondContact CD2-OH 3.46Å; F36-Y48 AromaticContact CE2-CE2 3.68Å; F36-Y48 HydrophobicContact CE2-CE2 3.68Å; F36-Y48 AromaticContact CE2-CZ 3.92Å; F36-Y48 HydrophobicContact CG-CE2 4.35Å; F36-Y48 HydrophobicContact CZ-CE2 4.17Å; F36-L98 HydrophobicContact CE1-CD2 4.24Å; F36-L98 HydrophobicContact CE2-CD2 4.37Å; F36-L98 HydrophobicContact CZ-CD2 3.74Å; F36-L112 HydrophobicContact CE2-CB 4.25Å; F36-L112 HydrophobicContact CE2-CD2 3.49Å; F36-L112 VanDerWaalsContact CE2-CD2 3.49Å; F36-L112 HydrophobicContact CE2-CG 4.32Å; F36-L112 HydrophobicContact CZ-CD2 4.02Å; F36-F129 HydrophobicContact CB-CD2 4.31Å; F36-F129 HydrophobicContact CB-CE2 3.91Å; F36-F129 AromaticContact CD1-CE2 3.87Å; F36-F129 HydrophobicContact CD1-CE2 3.87Å; F36-F129 HydrophobicContact CD2-CD2 4.43Å; F36-F129 HydrophobicContact CD2-CE1 4.44Å; F36-F129 AromaticContact CD2-CE2 3.34Å; F36-F129 HydrophobicContact CD2-CE2 3.34Å; F36-F129 AromaticContact CD2-CZ 3.34Å; F36-F129 HydrophobicContact CD2-CZ 3.34Å; F36-F129 HydrophobicContact CE1-CE2 4.15Å; F36-F129 AromaticContact CE2-CE2 3.66Å; F36-F129 HydrophobicContact CE2-CE2 3.66Å; F36-F129 AromaticContact CE2-CZ 3.43Å; F36-F129 HydrophobicContact CE2-CZ 3.43Å; F36-F129 VanDerWaalsContact CE2-CZ 3.43Å; F36-F129 HydrophobicContact CG-CD2 4.26Å; F36-F129 AromaticContact CG-CE2 3.41Å; F36-F129 HydrophobicContact CG-CE2 3.41Å; F36-F129 VanDerWaalsContact CG-CE2 3.41Å; F36-F129 AromaticContact CG-CZ 3.95Å; F36-F129 HydrophobicContact CG-CZ 3.95Å; F36-F129 HydrophobicContact CZ-CE2 4.05Å; F36-F129 HydrophobicContact CZ-CZ 4.12Å
37R97.9Very high96.6Very high29 Ų2943 Ų4311%0.10922%0.223CC..Hα-helixtrans-61.9-50.2178.4-171.8-15772.168.34.5110.8V6 L24 A33 E34 N35 L39 S40 T41 E43V6-R37 HydrophobicContact CG1-CG 4.21Å; L24-R37 HydrophobicContact CD1-CB 3.88Å; A33-R37 WeakPolarHBondContact O-CB 3.39Å; A33-R37 PolarHBondContact O-N 3.44Å; E34-R37 PolarHBondContact O-N 2.88Å; E34-R37 IonicContact OE1-CZ 2.8Å; E34-R37 IonicContact OE1-NE 2.77Å; E34-R37 IonicContact OE1-NH2 3.52Å; E34-R37 PolarHBondContact OE1-NH2 3.43Å; E34-R37 IonicContact OE2-CZ 3.42Å; E34-R37 IonicContact OE2-NE 3.3Å; E34-R37 PolarHBondContact OE2-NE 2.91Å; E34-R37 IonicContact OE2-NH2 2.71Å; N35-R37 PolarHBondContact O-N 3.18Å; R37-L39 PolarHBondContact O-N 3.1Å; R37-S40 WeakPolarHBondContact O-CA 3.39Å; R37-S40 VanDerWaalsContact O-CB 3.32Å; R37-S40 WeakPolarHBondContact O-CB 3.22Å; R37-S40 PolarHBondContact O-N 3.18Å; R37-T41 PolarHBondContact O-N 3.25Å; R37-E43 IonicContact CZ-OE1 3.91Å; R37-E43 IonicContact CZ-OE2 3.66Å; R37-E43 IonicContact NH1-OE2 2.65Å; R37-E43 PolarHBondContact NH1-OE2 2.96Å; R37-E43 IonicContact NH2-OE1 3.6Å; R37-E43 PolarHBondContact NH2-OE1 3.42Å; R37-E43 IonicContact NH2-OE2 2.69Å; R37-E43 PolarHBondContact NH2-OE2 3.34Å
38A97.6Very high96.7Very high0 Ų039.7 Ų39.70%021%0.205CC..Hα-helixtrans-66.2-35.7-179.500000112.5E34 S40 T41 G42 E43 K44 I78E34-A38 VanDerWaalsContact O-CB 3.31Å; E34-A38 WeakPolarHBondContact O-CB 3.21Å; E34-A38 PolarHBondContact O-N 3.16Å; A38-S40 VanDerWaalsContact C-N 3.28Å; A38-S40 PolarHBondContact O-N 3.31Å; A38-T41 PolarHBondContact O-N 3.19Å; A38-T41 PolarHBondContact O-OG1 3.49Å; A38-G42 WeakPolarHBondContact O-CA 3.29Å; A38-G42 PolarHBondContact O-N 3.49Å; A38-E43 HydrophobicContact CB-CG 4.18Å; A38-K44 HydrophobicContact CB-CG 4.25Å; A38-I78 HydrophobicContact CB-CD1 3.96Å; A38-I78 HydrophobicContact CB-CG2 3.79Å
39L97.3Very high96.8Very high0 Ų039 Ų390%020%0.202CC..Hα-helixtrans-68-26.8170.6-72.1176000112.9N35 F36 R37 F46 R47 Y48 F67 I78N35-L39 WeakPolarHBondContact O-CB 3.4Å; N35-L39 VanDerWaalsContact O-CG 3.24Å; N35-L39 WeakPolarHBondContact O-CG 3.42Å; N35-L39 PolarHBondContact O-N 3.11Å; F36-L39 PolarHBondContact O-N 2.74Å; R37-L39 PolarHBondContact O-N 3.1Å; L39-F46 HydrophobicContact CD2-CD2 3.43Å; L39-F46 VanDerWaalsContact CD2-CD2 3.43Å; L39-F46 HydrophobicContact CD2-CE2 3.45Å; L39-F46 VanDerWaalsContact CD2-CE2 3.45Å; L39-R47 CarbonylContact O-C 3.48Å; L39-R47 WeakPolarHBondContact O-CA 3.28Å; L39-R47 WeakPolarHBondContact O-CB 3.16Å; L39-Y48 HydrophobicContact CB-CD2 3.78Å; L39-Y48 HydrophobicContact CB-CE1 4.38Å; L39-Y48 HydrophobicContact CB-CE2 3.35Å; L39-Y48 HydrophobicContact CB-CG 4.46Å; L39-Y48 HydrophobicContact CD1-CE1 4.24Å; L39-Y48 HydrophobicContact CD1-CE2 4.2Å; L39-Y48 WeakPolarHBondContact CD1-OH 3.46Å; L39-Y48 HydrophobicContact CG-CE2 4.42Å; L39-Y48 PolarHBondContact O-N 2.78Å; L39-F67 HydrophobicContact CD1-CE1 4.29Å; L39-F67 HydrophobicContact CD2-CE1 3.54Å; L39-F67 HydrophobicContact CD2-CZ 3.78Å; L39-F67 HydrophobicContact CG-CE1 4.48Å; L39-I78 HydrophobicContact CD2-CG2 4.31Å; L39-I78 HydrophobicContact CG-CG2 4.17Å
40S97.8Very high96.8Very high0 Ų041.3 Ų41.30%023%0.227CC..Hα-helixtrans-74.9-42.1174-59.30000111.6F36 R37 A38 R47 C161 G162F36-S40 WeakPolarHBondContact O-CB 3.48Å; F36-S40 PolarHBondContact O-N 2.93Å; F36-S40 PolarHBondContact O-OG 3.41Å; R37-S40 WeakPolarHBondContact O-CA 3.39Å; R37-S40 VanDerWaalsContact O-CB 3.32Å; R37-S40 WeakPolarHBondContact O-CB 3.22Å; R37-S40 PolarHBondContact O-N 3.18Å; A38-S40 VanDerWaalsContact C-N 3.28Å; A38-S40 PolarHBondContact O-N 3.31Å; S40-R47 PolarHBondContact O-NH2 2.91Å; S40-C161 CarbonylContact O-C 3.47Å; S40-C161 PolarHBondContact O-SG 3.43Å; S40-G162 PolarHBondContact O-N 2.82Å
41T97.6Very high96.8Very high35 Ų3539.7 Ų39.722%0.21522%0.217CC..Hα-helixtrans-78.1-34.3179.561.30000112.8R37 A38 E43 R47 Q163R37-T41 PolarHBondContact O-N 3.25Å; A38-T41 PolarHBondContact O-N 3.19Å; A38-T41 PolarHBondContact O-OG1 3.49Å; T41-E43 VanDerWaalsContact C-N 3.34Å; T41-E43 WeakPolarHBondContact OG1-CG 3.47Å; T41-E43 PolarHBondContact OG1-N 3.03Å; T41-E43 PolarHBondContact OG1-OE2 3.12Å; T41-E43 VanDerWaalsContact OG1-OE2 3.1Å; T41-R47 PolarHBondContact O-NH2 3.03Å; T41-Q163 HydrophobicContact CG2-CB 3.86Å
42G96.5Very high96.7Very high16 Ų1633.8 Ų33.817%0.16519%0.192CC..THydrogen-bonded Turntrans78.515.2-174.500000115.2A38 K44 G45 F46A38-G42 WeakPolarHBondContact O-CA 3.29Å; A38-G42 PolarHBondContact O-N 3.49Å; G42-K44 PolarHBondContact O-N 2.85Å; G42-G45 PolarHBondContact O-N 2.99Å; G42-F46 WeakPolarHBondContact CA-O 3.31Å
43E96.3Very high96.7Very high101 Ų10133.8 Ų33.847%0.47219%0.193SC..THydrogen-bonded Turntrans-61.5-15.7179.666.4-174.1-134.100114R37 A38 T41R37-E43 IonicContact CZ-OE1 3.91Å; R37-E43 IonicContact CZ-OE2 3.66Å; R37-E43 IonicContact NH1-OE2 2.65Å; R37-E43 PolarHBondContact NH1-OE2 2.96Å; R37-E43 IonicContact NH2-OE1 3.6Å; R37-E43 PolarHBondContact NH2-OE1 3.42Å; R37-E43 IonicContact NH2-OE2 2.69Å; R37-E43 PolarHBondContact NH2-OE2 3.34Å; A38-E43 HydrophobicContact CB-CG 4.18Å; T41-E43 VanDerWaalsContact C-N 3.34Å; T41-E43 WeakPolarHBondContact OG1-CG 3.47Å; T41-E43 PolarHBondContact OG1-N 3.03Å; T41-E43 PolarHBondContact OG1-OE2 3.12Å; T41-E43 VanDerWaalsContact OG1-OE2 3.1Å
44K94.2Very high96.6Very high111 Ų11135.5 Ų35.548%0.48320%0.2SC..THydrogen-bonded Turntrans-939174.6-56.4-59.4-178.6-177.50113.7A38 G42 F46 I78A38-K44 HydrophobicContact CB-CG 4.25Å; G42-K44 PolarHBondContact O-N 2.85Å; K44-F46 VanDerWaalsContact C-N 3.34Å; K44-F46 HydrophobicContact CB-CE1 4.03Å; K44-F46 HydrophobicContact CB-CZ 4.19Å; K44-F46 VanDerWaalsContact O-CD1 3.29Å; K44-F46 WeakPolarHBondContact O-CD1 3.48Å; K44-F46 WeakPolarHBondContact O-CE1 3.35Å; K44-I78 HydrophobicContact CB-CG2 4.44Å; K44-I78 HydrophobicContact CG-CB 4.19Å; K44-I78 HydrophobicContact CG-CG2 3.92Å
45G94.3Very high96.6Very high75 Ų7537 Ų3777%0.77320%0.203SC*.SBendtrans86.7-3.9178.200000115.2G42G42-G45 PolarHBondContact O-N 2.99Å
46F94Very high96.6Very high43 Ų4337 Ų3719%0.18920%0.203CC..  trans-139.3149.5173.851.4-88.1000109.8L39 G42 K44 F67 K76 I78L39-F46 HydrophobicContact CD2-CD2 3.43Å; L39-F46 VanDerWaalsContact CD2-CD2 3.43Å; L39-F46 HydrophobicContact CD2-CE2 3.45Å; L39-F46 VanDerWaalsContact CD2-CE2 3.45Å; G42-F46 WeakPolarHBondContact CA-O 3.31Å; K44-F46 VanDerWaalsContact C-N 3.34Å; K44-F46 HydrophobicContact CB-CE1 4.03Å; K44-F46 HydrophobicContact CB-CZ 4.19Å; K44-F46 VanDerWaalsContact O-CD1 3.29Å; K44-F46 WeakPolarHBondContact O-CD1 3.48Å; K44-F46 WeakPolarHBondContact O-CE1 3.35Å; F46-F67 HydrophobicContact CB-CE2 4.02Å; F46-F67 HydrophobicContact CB-CZ 4.48Å; F46-F67 HydrophobicContact CD2-CE1 4.35Å; F46-F67 AromaticContact CD2-CE2 3.8Å; F46-F67 HydrophobicContact CD2-CE2 3.8Å; F46-F67 AromaticContact CD2-CZ 3.46Å; F46-F67 HydrophobicContact CD2-CZ 3.46Å; F46-F67 VanDerWaalsContact CD2-CZ 3.46Å; F46-F67 HydrophobicContact CE2-CZ 4.11Å; F46-F67 HydrophobicContact CG-CE2 4.25Å; F46-F67 HydrophobicContact CG-CZ 4.34Å; F46-K76 HydrophobicContact CD2-CD 4.3Å; F46-K76 HydrophobicContact CE1-CD 4.49Å; F46-K76 HydrophobicContact CE2-CD 4.16Å; F46-K76 HydrophobicContact CE2-CG 4.12Å; F46-K76 HydrophobicContact CZ-CD 4.26Å; F46-K76 HydrophobicContact CZ-CG 4.35Å; F46-I78 HydrophobicContact CE2-CG2 4.33Å; F46-I78 HydrophobicContact CZ-CG2 4.45Å
47R95.9Very high96.6Very high72 Ų7238.2 Ų38.227%0.27221%0.21SC..  trans-160.3168.5-17064.8-174.4-52.8-165.7-0.4114.7L39 S40 T41 K49 F67 C161L39-R47 CarbonylContact O-C 3.48Å; L39-R47 WeakPolarHBondContact O-CA 3.28Å; L39-R47 WeakPolarHBondContact O-CB 3.16Å; S40-R47 PolarHBondContact O-NH2 2.91Å; T41-R47 PolarHBondContact O-NH2 3.03Å; R47-K49 VanDerWaalsContact C-N 3.3Å; R47-K49 HydrophobicContact CG-CB 3.84Å; R47-K49 PolarHBondContact O-N 3.5Å; R47-F67 WeakPolarHBondContact O-CB 3.26Å; R47-C161 PolarHBondContact NH2-O 2.63Å
48Y97.6Very high96.6Very high0 Ų039.5 Ų39.50%022%0.222CC..SBendtrans-70.5-17.7176.6-66.8-53.4000115.3F8 F36 L39 G50 S51 F67 S110 L112F8-Y48 AromaticContact CE1-CD2 3.88Å; F8-Y48 HydrophobicContact CE1-CD2 3.88Å; F8-Y48 HydrophobicContact CE1-CG 4.39Å; F8-Y48 AromaticContact CZ-CD2 3.75Å; F8-Y48 HydrophobicContact CZ-CD2 3.75Å; F8-Y48 HydrophobicContact CZ-CE2 4.2Å; F8-Y48 HydrophobicContact CZ-CG 4.21Å; F36-Y48 AromaticContact CD2-CE2 3.77Å; F36-Y48 HydrophobicContact CD2-CE2 3.77Å; F36-Y48 AromaticContact CD2-CZ 4Å; F36-Y48 WeakPolarHBondContact CD2-OH 3.46Å; F36-Y48 AromaticContact CE2-CE2 3.68Å; F36-Y48 HydrophobicContact CE2-CE2 3.68Å; F36-Y48 AromaticContact CE2-CZ 3.92Å; F36-Y48 HydrophobicContact CG-CE2 4.35Å; F36-Y48 HydrophobicContact CZ-CE2 4.17Å; L39-Y48 HydrophobicContact CB-CD2 3.78Å; L39-Y48 HydrophobicContact CB-CE1 4.38Å; L39-Y48 HydrophobicContact CB-CE2 3.35Å; L39-Y48 HydrophobicContact CB-CG 4.46Å; L39-Y48 HydrophobicContact CD1-CE1 4.24Å; L39-Y48 HydrophobicContact CD1-CE2 4.2Å; L39-Y48 WeakPolarHBondContact CD1-OH 3.46Å; L39-Y48 HydrophobicContact CG-CE2 4.42Å; L39-Y48 PolarHBondContact O-N 2.78Å; Y48-G50 PolarHBondContact O-N 3.47Å; Y48-S51 VanDerWaalsContact O-CB 3.28Å; Y48-S51 WeakPolarHBondContact O-CB 3.27Å; Y48-S51 PolarHBondContact O-N 2.96Å; Y48-S51 PolarHBondContact O-OG 2.77Å; Y48-F67 HydrophobicContact CD1-CD1 4.01Å; Y48-F67 HydrophobicContact CE1-CD1 4.21Å; Y48-F67 HydrophobicContact CE1-CE1 4.46Å; Y48-S110 VanDerWaalsContact CE1-O 3.26Å; Y48-S110 WeakPolarHBondContact CE1-O 3.36Å; Y48-S110 PolarHBondContact OH-O 2.89Å; Y48-L112 HydrophobicContact CE1-CD2 4.17Å
49K96.9Very high96.5Very high103 Ų10341.7 Ų41.745%0.44825%0.245SC..THydrogen-bonded Turntrans-56.8125.4179.6-177.5174.8-173.1147.30110.6R47 S51 A159 D160 C161R47-K49 VanDerWaalsContact C-N 3.3Å; R47-K49 HydrophobicContact CG-CB 3.84Å; R47-K49 PolarHBondContact O-N 3.5Å; K49-S51 VanDerWaalsContact C-N 3.31Å; K49-A159 WeakPolarHBondContact CE-O 3.31Å; K49-A159 WeakPolarHBondContact CG-O 3.19Å; K49-D160 WeakPolarHBondContact CD-OD1 3.41Å; K49-D160 WeakPolarHBondContact CE-OD1 3.39Å; K49-D160 IonicContact NZ-OD1 2.78Å; K49-D160 PolarHBondContact NZ-OD1 3.02Å; K49-C161 PolarHBondContact N-SG 3.32Å
50G95.7Very high96.5Very high52 Ų5243.5 Ų43.554%0.53625%0.252SS..THydrogen-bonded Turntrans87.2-10.9-177.200000114.8Y48 I158Y48-G50 PolarHBondContact O-N 3.47Å; G50-I158 PolarHBondContact N-O 3.22Å
51S96.4Very high96.5Very high5 Ų543.7 Ų43.74%0.03525%0.253CS..  trans-75.2162.1174.573.20000111.9Y48 K49 T157 I158Y48-S51 VanDerWaalsContact O-CB 3.28Å; Y48-S51 WeakPolarHBondContact O-CB 3.27Å; Y48-S51 PolarHBondContact O-N 2.96Å; Y48-S51 PolarHBondContact O-OG 2.77Å; K49-S51 VanDerWaalsContact C-N 3.31Å; S51-T157 WeakPolarHBondContact O-CA 3.48Å; S51-T157 WeakPolarHBondContact O-CG2 3.34Å; S51-I158 PolarHBondContact O-N 2.59Å
52C96.4Very high96.5Very high11 Ų1142 Ų427%0.07424%0.243CC..EExtended strand (participates in β ladder)trans-120.9159.5-177.268.40000113.6H54 G64 P70 I156C52-H54 PolarHBondContact O-N 2.96Å; C52-G64 WeakPolarHBondContact O-CA 3.34Å; C52-P70 VanDerWaalsContact SG-CB 3.58Å; C52-I156 CarbonylContact C-O 3.45Å; C52-I156 WeakPolarHBondContact CA-O 3.18Å; C52-I156 WeakPolarHBondContact CB-O 3.14Å
53F97.8Very high96.6Very high1 Ų142.1 Ų42.10%0.00424%0.239CC..EExtended strand (participates in β ladder)trans-8393.3161.3-68.9-91.8000108F8 I10 R55 I56 C62 Q63 L112 I114 M142 I156 I158F8-F53 HydrophobicContact CD2-CZ 4.35Å; I10-F53 HydrophobicContact CD1-CE2 3.81Å; F53-R55 VanDerWaalsContact C-N 3.33Å; F53-I56 HydrophobicContact CB-CD1 4.34Å; F53-I56 HydrophobicContact CB-CG1 4.44Å; F53-C62 HydrophobicContact CD1-CB 3.92Å; F53-C62 HydrophobicContact CE1-CB 4.33Å; F53-Q63 CarbonylContact C-O 3.57Å; F53-Q63 WeakPolarHBondContact CA-O 3.13Å; F53-L112 HydrophobicContact CE1-CD1 4.12Å; F53-I114 HydrophobicContact CE1-CD1 3.97Å; F53-I114 HydrophobicContact CE1-CG1 4.18Å; F53-I114 HydrophobicContact CZ-CD1 3.93Å; F53-M142 HydrophobicContact CB-CE 4.28Å; F53-M142 HydrophobicContact CD1-CE 3.76Å; F53-M142 HydrophobicContact CD2-CE 3.45Å; F53-M142 VanDerWaalsContact CD2-CE 3.45Å; F53-M142 HydrophobicContact CE1-CE 3.87Å; F53-M142 HydrophobicContact CE2-CE 3.58Å; F53-M142 HydrophobicContact CG-CE 3.54Å; F53-M142 HydrophobicContact CZ-CE 3.79Å; F53-I156 HydrophobicContact CB-CB 4.23Å; F53-I156 HydrophobicContact CB-CG2 4.32Å; F53-I156 HydrophobicContact CD2-CG2 3.97Å; F53-I156 PolarHBondContact N-O 3.3Å; F53-I158 HydrophobicContact CD2-CG1 4.42Å; F53-I158 HydrophobicContact CE2-CD1 4.01Å; F53-I158 HydrophobicContact CE2-CG1 3.75Å; F53-I158 HydrophobicContact CZ-CD1 4.36Å
54H95.7Very high96.6Very high37 Ų3737.3 Ų37.317%0.17122%0.217CC..  trans-81.7-13.6-173.556.8-92.9000112.9C52 Q63 G72C52-H54 PolarHBondContact O-N 2.96Å; H54-Q63 PolarHBondContact N-O 3.05Å; H54-Q63 VanDerWaalsContact N-O 3.15Å; H54-G72 VanDerWaalsContact NE2-CA 3.29Å; H54-G72 WeakPolarHBondContact NE2-CA 3.37Å
55R97.1Very high96.7Very high85 Ų8532 Ų3232%0.32119%0.194SC..EExtended strand (participates in β ladder)trans-137.7120.3-178.5-172.2178.9174.7-133.83.6111.1F53 M61 Q63 S150F53-R55 VanDerWaalsContact C-N 3.33Å; R55-M61 HydrophobicContact CG-CE 4.09Å; R55-Q63 HydrophobicContact CB-CB 4.11Å; R55-Q63 HydrophobicContact CB-CG 4.45Å; R55-Q63 PolarHBondContact N-O 3.35Å; R55-Q63 PolarHBondContact O-N 2.89Å; R55-S150 WeakPolarHBondContact CA-O 3.12Å; R55-S150 VanDerWaalsContact CG-CB 3.44Å; R55-S150 WeakPolarHBondContact CG-O 3.46Å; R55-S150 PolarHBondContact NE-OG 2.83Å
56I98.1Very high96.6Very high0 Ų028.5 Ų28.50%016%0.157CC..EExtended strand (participates in β ladder)trans-133.6124.9177.7-58.7-175.3000108.9F53 C62 M142 G146 Y147 S150 T152 I156F53-I56 HydrophobicContact CB-CD1 4.34Å; F53-I56 HydrophobicContact CB-CG1 4.44Å; I56-C62 HydrophobicContact CD1-CB 4.49Å; I56-C62 HydrophobicContact CG1-CB 4.22Å; I56-M142 HydrophobicContact CD1-CB 4.32Å; I56-M142 WeakPolarHBondContact CD1-O 3.33Å; I56-G146 WeakPolarHBondContact O-CA 3.13Å; I56-Y147 PolarHBondContact O-N 3.11Å; I56-S150 PolarHBondContact N-O 3.24Å; I56-T152 HydrophobicContact CB-CG2 4.07Å; I56-T152 HydrophobicContact CD1-CG2 4.05Å; I56-T152 HydrophobicContact CG1-CG2 3.77Å; I56-I156 HydrophobicContact CD1-CD1 3.69Å; I56-I156 HydrophobicContact CD1-CG1 4.21Å
57I97.8Very high96.5Very high26 Ų2628.4 Ų28.413%0.13316%0.157CC..EExtended strand (participates in β ladder)trans-122.2114.6178-61.8173.7000108.1F60 M61I57-F60 HydrophobicContact CB-CB 4.01Å; I57-F60 HydrophobicContact CB-CD1 4.01Å; I57-F60 HydrophobicContact CD1-CD1 3.87Å; I57-F60 HydrophobicContact CD1-CE1 4.34Å; I57-F60 HydrophobicContact CG1-CD1 4.49Å; I57-F60 HydrophobicContact CG2-CB 3.83Å; I57-F60 HydrophobicContact CG2-CD1 4.15Å; I57-F60 HydrophobicContact CG2-CG 4.5Å; I57-F60 WeakPolarHBondContact O-CB 3.2Å; I57-F60 PolarHBondContact O-N 2.7Å; I57-F60 VanDerWaalsContact O-N 3.09Å; I57-M61 HydrophobicContact CB-CE 4.48Å; I57-M61 HydrophobicContact CD1-CE 3.84Å; I57-M61 HydrophobicContact CG1-CE 4.13Å; I57-M61 PolarHBondContact N-O 3.35Å; I57-M61 PolarHBondContact O-N 3.1Å; I57-M61 VanDerWaalsContact O-N 3.12Å
58P97.2Very high96Very high57 Ų5728 Ų2837%0.3716%0.163SC..THydrogen-bonded Turntrans-59.7139.9176.2-24.934.6000113E143 G146P58-E143 VanDerWaalsContact CA-OE1 3.27Å; P58-E143 WeakPolarHBondContact CA-OE1 3.23Å; P58-E143 HydrophobicContact CB-CG 4.08Å; P58-E143 HydrophobicContact CG-CG 4.41Å; P58-G146 WeakPolarHBondContact CG-O 3.43Å
59G96Very high95.4Very high46 Ų4635.4 Ų35.447%0.47419%0.19SC..THydrogen-bonded Turntrans72.112.6-171.500000113.9A117 E143G59-A117 WeakPolarHBondContact O-CB 3.27Å; G59-E143 PolarHBondContact N-OE1 3.06Å
60F97Very high94.7Very high38 Ų3834.4 Ų34.417%0.16720%0.195CC..THydrogen-bonded Turntrans-137.1-79.7-176.4-176.2-149.4000112.4I57 T116 T119 W121 L122I57-F60 HydrophobicContact CB-CB 4.01Å; I57-F60 HydrophobicContact CB-CD1 4.01Å; I57-F60 HydrophobicContact CD1-CD1 3.87Å; I57-F60 HydrophobicContact CD1-CE1 4.34Å; I57-F60 HydrophobicContact CG1-CD1 4.49Å; I57-F60 HydrophobicContact CG2-CB 3.83Å; I57-F60 HydrophobicContact CG2-CD1 4.15Å; I57-F60 HydrophobicContact CG2-CG 4.5Å; I57-F60 WeakPolarHBondContact O-CB 3.2Å; I57-F60 PolarHBondContact O-N 2.7Å; I57-F60 VanDerWaalsContact O-N 3.09Å; F60-T116 VanDerWaalsContact C-OG1 3.22Å; F60-T116 PolarHBondContact N-OG1 2.73Å; F60-T116 PolarHBondContact O-N 3.02Å; F60-T116 PolarHBondContact O-OG1 3.09Å; F60-T119 HydrophobicContact CD2-CG2 3.5Å; F60-T119 VanDerWaalsContact CD2-CG2 3.5Å; F60-T119 HydrophobicContact CE2-CG2 3.83Å; F60-W121 HydrophobicContact CD2-CH2 4.44Å; F60-W121 AromaticContact CD2-CZ2 3.55Å; F60-W121 HydrophobicContact CD2-CZ2 3.55Å; F60-W121 AromaticContact CE2-CE2 3.91Å; F60-W121 AromaticContact CE2-CZ2 3.61Å; F60-W121 HydrophobicContact CE2-CZ2 3.61Å; F60-W121 AromaticContact CE2-NE1 3.67Å; F60-W121 HydrophobicContact CG-CZ2 4.47Å; F60-L122 HydrophobicContact CE2-CD1 3.84Å; F60-L122 HydrophobicContact CE2-CG 4.46Å; F60-L122 HydrophobicContact CZ-CD1 4.2Å
61M97.2Very high94.1Very high3 Ų336.6 Ų36.62%0.01519%0.194CC..EExtended strand (participates in β ladder)trans-166.6162.4-17160.581.5-154.900114.6R55 I57 Q63 F113 I114 T116R55-M61 HydrophobicContact CG-CE 4.09Å; I57-M61 HydrophobicContact CB-CE 4.48Å; I57-M61 HydrophobicContact CD1-CE 3.84Å; I57-M61 HydrophobicContact CG1-CE 4.13Å; I57-M61 PolarHBondContact N-O 3.35Å; I57-M61 PolarHBondContact O-N 3.1Å; I57-M61 VanDerWaalsContact O-N 3.12Å; M61-Q63 HydrophobicContact CE-CB 4.14Å; M61-Q63 HydrophobicContact SD-CB 3.46Å; M61-Q63 WeakPolarHBondContact SD-CB 3.17Å; M61-F113 HydrophobicContact CB-CB 4.07Å; M61-F113 HydrophobicContact CB-CD2 4.02Å; M61-F113 HydrophobicContact CB-CG 4.39Å; M61-F113 HydrophobicContact CG-CB 4.16Å; M61-F113 HydrophobicContact CG-CD2 4.36Å; M61-F113 HydrophobicContact CG-CG 4.43Å; M61-F113 HydrophobicContact SD-CB 3.84Å; M61-I114 CarbonylContact C-O 3.51Å; M61-I114 WeakPolarHBondContact CA-O 3.4Å; M61-I114 WeakPolarHBondContact CB-O 3.46Å; M61-T116 PolarHBondContact N-OG1 2.91Å
62C98.2Very high93.5Very high0 Ų037.4 Ų37.40%020%0.203CC..EExtended strand (participates in β ladder)trans-110.4109.2167.2-60.10000109.5F53 I56 F113 I114 M142F53-C62 HydrophobicContact CD1-CB 3.92Å; F53-C62 HydrophobicContact CE1-CB 4.33Å; I56-C62 HydrophobicContact CD1-CB 4.49Å; I56-C62 HydrophobicContact CG1-CB 4.22Å; C62-F113 CarbonylContact O-C 3.52Å; C62-F113 VanDerWaalsContact O-CA 3.27Å; C62-F113 WeakPolarHBondContact O-CA 3.24Å; C62-I114 PolarHBondContact N-O 3.41Å; C62-I114 PolarHBondContact O-N 3.31Å; C62-M142 HydrophobicContact CB-CE 3.95Å
63Q97.9Very high93.1Very high19 Ų1941.7 Ų41.79%0.08923%0.229CC..EExtended strand (participates in β ladder)trans-99.3136179.6168.6178.43.500111.8F53 H54 R55 M61 V101 L112 F113F53-Q63 CarbonylContact C-O 3.57Å; F53-Q63 WeakPolarHBondContact CA-O 3.13Å; H54-Q63 PolarHBondContact N-O 3.05Å; H54-Q63 VanDerWaalsContact N-O 3.15Å; R55-Q63 HydrophobicContact CB-CB 4.11Å; R55-Q63 HydrophobicContact CB-CG 4.45Å; R55-Q63 PolarHBondContact N-O 3.35Å; R55-Q63 PolarHBondContact O-N 2.89Å; M61-Q63 HydrophobicContact CE-CB 4.14Å; M61-Q63 HydrophobicContact SD-CB 3.46Å; M61-Q63 WeakPolarHBondContact SD-CB 3.17Å; Q63-V101 HydrophobicContact CG-CG2 4.03Å; Q63-L112 VanDerWaalsContact CA-O 3.31Å; Q63-L112 WeakPolarHBondContact CA-O 3.43Å; Q63-F113 HydrophobicContact CB-CB 4.08Å
64G97.4Very high92.6Very high0 Ų043.9 Ų43.90%024%0.241CC..EExtended strand (participates in β ladder)trans-159.1-158.6179.900000111.2C52 Q111 L112C52-G64 WeakPolarHBondContact O-CA 3.34Å; G64-Q111 WeakPolarHBondContact O-CA 3.18Å; G64-L112 PolarHBondContact N-O 3.21Å; G64-L112 PolarHBondContact O-N 3.09Å
65G95.5Very high92.2Very high0 Ų043 Ų430%024%0.237CC..  trans88.44.2176.700000115.2F67 S110G65-F67 PolarHBondContact O-N 3.23Å; G65-S110 CarbonylContact O-C 3.56Å; G65-S110 WeakPolarHBondContact O-CB 3.26Å; G65-S110 PolarHBondContact O-OG 2.81Å
66D93.5Very high92Very high0 Ų042.9 Ų42.90%024%0.24CC..  trans-83.8102.1164.4-169-24.6000108.8T68 R69 G72 T73 D74 Q111D66-T68 PolarHBondContact OD1-N 3.45Å; D66-T68 PolarHBondContact OD1-OG1 2.87Å; D66-R69 PolarHBondContact OD1-N 3.1Å; D66-G72 WeakPolarHBondContact OD2-CA 3.31Å; D66-G72 PolarHBondContact OD2-N 3.43Å; D66-T73 PolarHBondContact OD2-N 3.42Å; D66-D74 VanDerWaalsContact CG-O 3.25Å; D66-D74 PolarHBondContact OD2-N 2.93Å; D66-Q111 HydrophobicContact CB-CG 4.12Å
67F90.2Very high91.9Very high41 Ų4143 Ų4318%0.1824%0.24CC..  trans-101.4-4.6-177.554.4-108.2000113.7L39 F46 R47 Y48 G65 K76L39-F67 HydrophobicContact CD1-CE1 4.29Å; L39-F67 HydrophobicContact CD2-CE1 3.54Å; L39-F67 HydrophobicContact CD2-CZ 3.78Å; L39-F67 HydrophobicContact CG-CE1 4.48Å; F46-F67 HydrophobicContact CB-CE2 4.02Å; F46-F67 HydrophobicContact CB-CZ 4.48Å; F46-F67 HydrophobicContact CD2-CE1 4.35Å; F46-F67 AromaticContact CD2-CE2 3.8Å; F46-F67 HydrophobicContact CD2-CE2 3.8Å; F46-F67 AromaticContact CD2-CZ 3.46Å; F46-F67 HydrophobicContact CD2-CZ 3.46Å; F46-F67 VanDerWaalsContact CD2-CZ 3.46Å; F46-F67 HydrophobicContact CE2-CZ 4.11Å; F46-F67 HydrophobicContact CG-CE2 4.25Å; F46-F67 HydrophobicContact CG-CZ 4.34Å; R47-F67 WeakPolarHBondContact O-CB 3.26Å; Y48-F67 HydrophobicContact CD1-CD1 4.01Å; Y48-F67 HydrophobicContact CE1-CD1 4.21Å; Y48-F67 HydrophobicContact CE1-CE1 4.46Å; G65-F67 PolarHBondContact O-N 3.23Å; F67-K76 HydrophobicContact CE2-CB 4.18Å; F67-K76 HydrophobicContact CE2-CD 4.32Å; F67-K76 HydrophobicContact CZ-CB 3.86Å; F67-K76 HydrophobicContact CZ-CD 4.5Å; F67-K76 HydrophobicContact CZ-CG 4.43Å
68T86.3Confident91.9Very high65 Ų6543.2 Ų43.240%0.39924%0.241SC..SBendtrans-100-39.9178.546.80000111.4D66 D74D66-T68 PolarHBondContact OD1-N 3.45Å; D66-T68 PolarHBondContact OD1-OG1 2.87Å; T68-D74 WeakPolarHBondContact CB-OD2 3.41Å; T68-D74 WeakPolarHBondContact OG1-CB 3.37Å; T68-D74 PolarHBondContact OG1-OD2 3.11Å
69R85.4Confident91.8Very high154 Ų15445.8 Ų45.858%0.58124%0.244SC*.SBendtrans-137.6100.9174.3-61.4-178.7-151.3-127.93.5108.6D66 N71 D74D66-R69 PolarHBondContact OD1-N 3.1Å; R69-N71 PolarHBondContact O-N 3.48Å; R69-N71 PolarHBondContact O-OD1 3.44Å; R69-D74 HydrophobicContact CB-CB 4.19Å; R69-D74 HydrophobicContact CG-CB 4.23Å; R69-D74 IonicContact NE-OD2 3.6Å
70P81.2Confident91.7Very high83 Ų8345.3 Ų45.354%0.53924%0.24SC..THydrogen-bonded Turntrans-71.650.5-17030.2-37.2000115C52C52-P70 VanDerWaalsContact SG-CB 3.58Å
71N83.7Confident91.4Very high97 Ų9751.2 Ų51.252%0.51927%0.268SS..THydrogen-bonded Turntrans-132.2-1.1178.167.90.5000112.3R69 T73R69-N71 PolarHBondContact O-N 3.48Å; R69-N71 PolarHBondContact O-OD1 3.44Å; N71-T73 PolarHBondContact ND2-OG1 3.19Å; N71-T73 WeakPolarHBondContact OD1-CB 3.32Å; N71-T73 WeakPolarHBondContact OD1-CG2 3.45Å; N71-T73 PolarHBondContact OD1-N 2.69Å; N71-T73 VanDerWaalsContact OD1-N 3.11Å; N71-T73 PolarHBondContact OD1-OG1 3.36Å
72G83.5Confident91.3Very high23 Ų2355.3 Ų55.324%0.23729%0.286CS..THydrogen-bonded Turntrans86.512.4175.200000114.6H54 D66 Q111H54-G72 VanDerWaalsContact NE2-CA 3.29Å; H54-G72 WeakPolarHBondContact NE2-CA 3.37Å; D66-G72 WeakPolarHBondContact OD2-CA 3.31Å; D66-G72 PolarHBondContact OD2-N 3.43Å; G72-Q111 VanDerWaalsContact C-NE2 3.31Å; G72-Q111 PolarHBondContact O-NE2 2.66Å
73T87.5Confident91.3Very high101 Ų10156.1 Ų56.162%0.6229%0.289SS*.  trans-92.6-10.5-177.559.10000113.7D66 N71D66-T73 PolarHBondContact OD2-N 3.42Å; N71-T73 PolarHBondContact ND2-OG1 3.19Å; N71-T73 WeakPolarHBondContact OD1-CB 3.32Å; N71-T73 WeakPolarHBondContact OD1-CG2 3.45Å; N71-T73 PolarHBondContact OD1-N 2.69Å; N71-T73 VanDerWaalsContact OD1-N 3.11Å; N71-T73 PolarHBondContact OD1-OG1 3.36Å
74D88.1Confident91.3Very high47 Ų4760.5 Ų60.525%0.25131%0.313SS..  trans-127.2154.9-173.4-158.6-0.4000110.8D66 T68 R69 Q111D66-D74 VanDerWaalsContact CG-O 3.25Å; D66-D74 PolarHBondContact OD2-N 2.93Å; T68-D74 WeakPolarHBondContact CB-OD2 3.41Å; T68-D74 WeakPolarHBondContact OG1-CB 3.37Å; T68-D74 PolarHBondContact OG1-OD2 3.11Å; R69-D74 HydrophobicContact CB-CB 4.19Å; R69-D74 HydrophobicContact CG-CB 4.23Å; R69-D74 IonicContact NE-OD2 3.6Å; D74-Q111 PolarHBondContact O-NE2 2.56Å
75D88.5Confident91.3Very high17 Ų1761.7 Ų61.79%0.09132%0.32CS..  trans-157.9131-170-15320000110K82 G109 S110 Q111D75-K82 IonicContact OD2-NZ 2.73Å; D75-K82 PolarHBondContact OD2-NZ 3.15Å; D75-G109 WeakPolarHBondContact OD1-CA 3.31Å; D75-G109 VanDerWaalsContact OD2-CA 3.26Å; D75-G109 WeakPolarHBondContact OD2-CA 3.33Å; D75-G109 PolarHBondContact OD2-N 2.62Å; D75-S110 WeakPolarHBondContact OD1-CA 3.42Å; D75-S110 PolarHBondContact OD1-N 3.5Å; D75-S110 PolarHBondContact OD1-OG 2.83Å; D75-S110 VanDerWaalsContact OD1-OG 3.06Å; D75-Q111 PolarHBondContact OD1-N 3.46Å
76K92.1Very high91.3Very high84 Ų8464.4 Ų64.437%0.36533%0.332SS..  trans-146.8124.2-177.2-176.3177.9-175.4179.80112F46 F67 S110F46-K76 HydrophobicContact CD2-CD 4.3Å; F46-K76 HydrophobicContact CE1-CD 4.49Å; F46-K76 HydrophobicContact CE2-CD 4.16Å; F46-K76 HydrophobicContact CE2-CG 4.12Å; F46-K76 HydrophobicContact CZ-CD 4.26Å; F46-K76 HydrophobicContact CZ-CG 4.35Å; F67-K76 HydrophobicContact CE2-CB 4.18Å; F67-K76 HydrophobicContact CE2-CD 4.32Å; F67-K76 HydrophobicContact CZ-CB 3.86Å; F67-K76 HydrophobicContact CZ-CD 4.5Å; F67-K76 HydrophobicContact CZ-CG 4.43Å; K76-S110 PolarHBondContact N-OG 3.23Å; K76-S110 WeakPolarHBondContact O-CB 3.36Å; K76-S110 PolarHBondContact O-N 3.45Å
77S96Very high91.2Very high1 Ų166.5 Ų66.51%0.00734%0.343CS..BIsolated β-bridgetrans-95.4168.8174.2810000112.2N35 Y79 G80N35-S77 VanDerWaalsContact OD1-CA 3.31Å; N35-S77 WeakPolarHBondContact OD1-CA 3.41Å; N35-S77 WeakPolarHBondContact OD1-CB 3.19Å; S77-Y79 PolarHBondContact O-N 2.98Å; S77-Y79 PolarHBondContact OG-N 2.91Å; S77-G80 CarbonylContact C-O 3.58Å; S77-G80 WeakPolarHBondContact CA-O 3.48Å; S77-G80 WeakPolarHBondContact CB-O 3.38Å; S77-G80 PolarHBondContact N-O 2.87Å; S77-G80 VanDerWaalsContact O-O 3.07Å; S77-G80 PolarHBondContact OG-N 3.33Å; S77-G80 PolarHBondContact OG-O 3.1Å
78I96.6Very high91.5Very high31 Ų3167.3 Ų67.316%0.15935%0.349CS..THydrogen-bonded Turntrans-71.5-10.9169.469.4169000113.4E34 N35 A38 L39 K44 F46E34-I78 HydrophobicContact CG-CD1 4.03Å; N35-I78 HydrophobicContact CB-CD1 4.46Å; N35-I78 HydrophobicContact CB-CG1 4.18Å; N35-I78 PolarHBondContact OD1-N 2.86Å; A38-I78 HydrophobicContact CB-CD1 3.96Å; A38-I78 HydrophobicContact CB-CG2 3.79Å; L39-I78 HydrophobicContact CD2-CG2 4.31Å; L39-I78 HydrophobicContact CG-CG2 4.17Å; K44-I78 HydrophobicContact CB-CG2 4.44Å; K44-I78 HydrophobicContact CG-CB 4.19Å; K44-I78 HydrophobicContact CG-CG2 3.92Å; F46-I78 HydrophobicContact CE2-CG2 4.33Å; F46-I78 HydrophobicContact CZ-CG2 4.45Å
79Y96.4Very high91.9Very high111 Ų11170.8 Ų70.844%0.43536%0.364SS..THydrogen-bonded Turntrans-102.6-0.7-177.3-51.6-57.4000113K31 N35 S77 F83K31-Y79 HydrophobicContact CB-CE2 4.31Å; K31-Y79 PolarHBondContact O-OH 2.83Å; N35-Y79 HydrophobicContact CB-CE2 3.91Å; S77-Y79 PolarHBondContact O-N 2.98Å; S77-Y79 PolarHBondContact OG-N 2.91Å; Y79-F83 HydrophobicContact CD2-CB 4.03Å; Y79-F83 HydrophobicContact CD2-CD1 4.39Å; Y79-F83 HydrophobicContact CD2-CG 4.08Å
80G93.8Very high92.3Very high37 Ų3768 Ų6838%0.38135%0.354SS..BIsolated β-bridgetrans131.4-158.2-171.700000111.3S77S77-G80 CarbonylContact C-O 3.58Å; S77-G80 WeakPolarHBondContact CA-O 3.48Å; S77-G80 WeakPolarHBondContact CB-O 3.38Å; S77-G80 PolarHBondContact N-O 2.87Å; S77-G80 VanDerWaalsContact O-O 3.07Å; S77-G80 PolarHBondContact OG-N 3.33Å; S77-G80 PolarHBondContact OG-O 3.1Å
81E91.2Very high93Very high162 Ų16270.5 Ų70.576%0.75736%0.356SS*.SBendtrans-64.1-48.9178.6-64.5-173.1157.300111.6
82K94.9Very high93.7Very high89 Ų8965.9 Ų65.939%0.38733%0.331SS..  trans-134.6157.6-175.5-60.3-63.4-176.7166.10112.6D75 T107 N108D75-K82 IonicContact OD2-NZ 2.73Å; D75-K82 PolarHBondContact OD2-NZ 3.15Å; K82-T107 WeakPolarHBondContact CD-O 3.44Å; K82-T107 PolarHBondContact NZ-O 2.71Å; K82-N108 CarbonylContact C-O 3.54Å; K82-N108 VanDerWaalsContact CA-O 3.22Å; K82-N108 WeakPolarHBondContact CA-O 3.33Å
83F97.5Very high94.2Very high16 Ų1669.4 Ų69.47%0.0735%0.348CS..BIsolated β-bridgetrans-141.7157.3171.872.8-82.6000113.1T32 N35 Y79 M100 N106 N108 G109T32-F83 HydrophobicContact CG2-CE2 4.2Å; T32-F83 HydrophobicContact CG2-CZ 4.17Å; N35-F83 HydrophobicContact CB-CE1 4.34Å; N35-F83 HydrophobicContact CB-CZ 4.3Å; N35-F83 WeakPolarHBondContact ND2-CE1 3.26Å; Y79-F83 HydrophobicContact CD2-CB 4.03Å; Y79-F83 HydrophobicContact CD2-CD1 4.39Å; Y79-F83 HydrophobicContact CD2-CG 4.08Å; F83-M100 HydrophobicContact CE1-CE 4.12Å; F83-M100 HydrophobicContact CZ-CE 4Å; F83-M100 HydrophobicContact CZ-SD 4.44Å; F83-N106 CarbonylContact O-C 3.56Å; F83-N108 HydrophobicContact CD1-CB 3.8Å; F83-N108 WeakPolarHBondContact CD1-O 3.47Å; F83-N108 HydrophobicContact CD2-CB 4.13Å; F83-N108 HydrophobicContact CE1-CB 3.41Å; F83-N108 VanDerWaalsContact CE1-CB 3.41Å; F83-N108 HydrophobicContact CE2-CB 3.77Å; F83-N108 HydrophobicContact CG-CB 4.16Å; F83-N108 HydrophobicContact CZ-CB 3.4Å; F83-N108 PolarHBondContact N-O 3.44Å; F83-N108 WeakPolarHBondContact O-CB 3.47Å; F83-N108 PolarHBondContact O-N 2.69Å; F83-N108 VanDerWaalsContact O-N 3.12Å; F83-N108 PolarHBondContact O-ND2 3.09Å; F83-G109 WeakPolarHBondContact CE1-O 3.42Å
84D97.5Very high94.6Very high111 Ų11165.3 Ų65.359%0.59433%0.326SS*.  trans-68.7156.5-172.5-62.1-12.2000114E86 N106 N108D84-E86 PolarHBondContact O-N 3.01Å; D84-N106 HydrophobicContact CB-CB 4.2Å; D84-N108 PolarHBondContact O-ND2 2.88Å
85D97.6Very high95Very high26 Ų2664.9 Ų64.914%0.13933%0.327CS..  trans-69113.9169.1-63.1-45.9000109.2L88 P105 N106 N108 V127D85-L88 HydrophobicContact CB-CD2 4.26Å; D85-L88 HydrophobicContact CB-CG 4.42Å; D85-P105 WeakPolarHBondContact OD2-CA 3.32Å; D85-N106 PolarHBondContact N-OD1 3.5Å; D85-N106 PolarHBondContact OD2-N 2.89Å; D85-N108 PolarHBondContact OD1-ND2 2.97Å; D85-V127 HydrophobicContact CB-CG2 4.01Å; D85-V127 WeakPolarHBondContact OD1-CG2 3.38Å
86E95.4Very high95.4Very high56 Ų5664.1 Ų64.126%0.26232%0.323SS..  trans-72-39.6-176.7-172.3165.5-16500112.6I29 P30 K31 T32 D84I29-E86 WeakPolarHBondContact CA-OE2 3.35Å; I29-E86 HydrophobicContact CB-CB 4.37Å; I29-E86 HydrophobicContact CB-CG 4.25Å; I29-E86 WeakPolarHBondContact CB-OE2 3.47Å; I29-E86 HydrophobicContact CG2-CB 4.03Å; I29-E86 HydrophobicContact CG2-CG 4.07Å; P30-E86 WeakPolarHBondContact CD-OE1 3.35Å; P30-E86 VanDerWaalsContact CG-OE1 3.24Å; P30-E86 WeakPolarHBondContact CG-OE1 3.34Å; P30-E86 VanDerWaalsContact N-OE1 3.16Å; K31-E86 WeakPolarHBondContact CA-OE2 3.32Å; K31-E86 WeakPolarHBondContact CB-OE2 3.44Å; K31-E86 PolarHBondContact N-OE1 3.27Å; K31-E86 VanDerWaalsContact N-OE1 3.11Å; K31-E86 PolarHBondContact N-OE2 3.28Å; T32-E86 PolarHBondContact N-OE2 2.91Å; T32-E86 PolarHBondContact OG1-OE2 3.04Å; D84-E86 PolarHBondContact O-N 3.01Å
87N92.7Very high95.7Very high45 Ų4560.6 Ų60.624%0.24131%0.308CS..  trans-169.5165.3158.957.877.3000109.8K28 I29 I89K28-N87 PolarHBondContact O-ND2 3.12Å; I29-N87 WeakPolarHBondContact CG2-ND2 3.26Å; N87-I89 HydrophobicContact CB-CD1 4.24Å; N87-I89 HydrophobicContact CB-CG1 4.25Å
88L95.3Very high95.8Very high58 Ų5860.5 Ų60.530%0.30431%0.308SS..  trans-120.129.2-176.8-56.8170.3000112D85 G124 V127D85-L88 HydrophobicContact CB-CD2 4.26Å; D85-L88 HydrophobicContact CB-CG 4.42Å; L88-G124 WeakPolarHBondContact CD1-O 3.46Å; L88-V127 HydrophobicContact CD2-CB 4.5Å; L88-V127 HydrophobicContact CD2-CG2 3.71Å
89I94.4Very high95.9Very high137 Ų13759 Ų5970%0.70330%0.3SS*.  trans-76.1-38.7-173.1-63.7169.1000111.6N87N87-I89 HydrophobicContact CB-CD1 4.24Å; N87-I89 HydrophobicContact CB-CG1 4.25Å
90R94.9Very high96Very high97 Ų9753.8 Ų53.837%0.36628%0.279SS..SBendtrans-74.4141.1-179.7-70.1-166.4102120.72.2110.7F25 A128F25-R90 VanDerWaalsContact CD1-NH1 3.28Å; F25-R90 VanDerWaalsContact CE2-NE 3.3Å; R90-A128 HydrophobicContact CB-CB 4Å
91K96.2Very high96.1Very high134 Ų13453.2 Ų53.258%0.58327%0.268SS*.  trans-105153.3-175.9-62.5-171.9179.2-173.30112.5T93 D123K91-T93 HydrophobicContact CB-CG2 4.03Å; K91-T93 PolarHBondContact O-N 2.69Å; K91-D123 VanDerWaalsContact CA-OD1 3.3Å; K91-D123 WeakPolarHBondContact CA-OD1 3.27Å; K91-D123 VanDerWaalsContact CB-OD2 3.27Å; K91-D123 WeakPolarHBondContact CB-OD2 3.37Å; K91-D123 WeakPolarHBondContact CD-OD2 3.14Å; K91-D123 VanDerWaalsContact CG-OD2 3.32Å; K91-D123 WeakPolarHBondContact CG-OD2 3.37Å
92H97.5Very high96.3Very high0 Ų046.6 Ų46.60%024%0.238CC..  trans-82.568.4177.1-57.279.4000111G94 S99 F113 K118 T119 D123H92-G94 VanDerWaalsContact C-N 3.27Å; H92-G94 PolarHBondContact O-N 2.72Å; H92-S99 WeakPolarHBondContact NE2-CB 3.08Å; H92-S99 PolarHBondContact NE2-OG 2.95Å; H92-F113 AromaticContact CD2-CE2 3.94Å; H92-F113 AromaticContact NE2-CE2 3.99Å; H92-F113 AromaticContact NE2-CZ 3.8Å; H92-K118 WeakPolarHBondContact O-CG 3.08Å; H92-T119 WeakPolarHBondContact CB-OG1 3.42Å; H92-T119 PolarHBondContact O-N 3.44Å; H92-T119 VanDerWaalsContact O-N 3.14Å; H92-D123 IonicContact CE1-OD1 3.5Å; H92-D123 IonicContact CG-OD1 3.57Å; H92-D123 PolarHBondContact N-OD1 2.84Å; H92-D123 IonicContact ND1-OD1 3.6Å; H92-D123 PolarHBondContact ND1-OD1 3.32Å
93T95.1Very high96.3Very high97 Ų9746.9 Ų46.960%0.59526%0.257SS*.  trans-71.3-13.1-169.349.60000115.1K91K91-T93 HydrophobicContact CB-CG2 4.03Å; K91-T93 PolarHBondContact O-N 2.69Å
94G94.8Very high96.1Very high16 Ų1647.2 Ų47.217%0.16527%0.265CS..SBendtrans163-165.5178.800000114.5H92 I97 C115 A117H92-G94 VanDerWaalsContact C-N 3.27Å; H92-G94 PolarHBondContact O-N 2.72Å; G94-I97 WeakPolarHBondContact O-CG1 3.22Å; G94-I97 PolarHBondContact O-N 3.05Å; G94-C115 WeakPolarHBondContact O-CB 3.2Å; G94-A117 CarbonylContact C-O 3.45Å
95S96.6Very high96.1Very high37 Ų3747 Ų4726%0.25927%0.27SS..THydrogen-bonded Turntrans-56.5141.5-179.8-172.70000112.6C115 T116S95-C115 CarbonylContact C-O 3.56Å; S95-C115 WeakPolarHBondContact CA-O 3.3Å; S95-T116 WeakPolarHBondContact CB-O 3.42Å
96G97.4Very high96Very high1 Ų149.3 Ų49.31%0.0128%0.282CS..THydrogen-bonded Turntrans83-0177.800000115.2C115 K131 V132G96-C115 PolarHBondContact N-O 3.18Å; G96-K131 CarbonylContact O-C 3.5Å; G96-K131 VanDerWaalsContact O-CA 3.28Å; G96-K131 WeakPolarHBondContact O-CA 3.36Å; G96-V132 PolarHBondContact O-N 2.92Å
97I98.2Very high96.1Very high10 Ų1048.4 Ų48.45%0.05128%0.28CS..EExtended strand (participates in β ladder)trans-72130171-63.7-63.6000109.6G94 I114 C115 A128 K131G94-I97 WeakPolarHBondContact O-CG1 3.22Å; G94-I97 PolarHBondContact O-N 3.05Å; I97-I114 WeakPolarHBondContact O-CA 3.36Å; I97-C115 HydrophobicContact CB-CB 4.31Å; I97-C115 PolarHBondContact O-N 2.97Å; I97-C115 PolarHBondContact O-SG 2.82Å; I97-A128 HydrophobicContact CG2-CB 3.97Å; I97-K131 HydrophobicContact CD1-CB 4.22Å; I97-K131 HydrophobicContact CD1-CD 4.05Å; I97-K131 HydrophobicContact CD1-CG 4.1Å
98L98.5Very high96.3Very high0 Ų046.2 Ų46.20%027%0.269CS..EExtended strand (participates in β ladder)trans-95.7138.2171.6-68.686.2000109.8I22 F36 F113 I114 A128 F129 G130 V132I22-L98 HydrophobicContact CD1-CD2 3.89Å; I22-L98 HydrophobicContact CG1-CD1 4.26Å; I22-L98 HydrophobicContact CG1-CD2 4.23Å; I22-L98 HydrophobicContact CG2-CD1 3.64Å; I22-L98 HydrophobicContact CG2-CD2 3.73Å; I22-L98 HydrophobicContact CG2-CG 4.33Å; F36-L98 HydrophobicContact CE1-CD2 4.24Å; F36-L98 HydrophobicContact CE2-CD2 4.37Å; F36-L98 HydrophobicContact CZ-CD2 3.74Å; L98-F113 WeakPolarHBondContact CA-O 3.48Å; L98-I114 HydrophobicContact CG-CG1 4.22Å; L98-A128 CarbonylContact O-C 3.54Å; L98-A128 WeakPolarHBondContact O-CA 3.26Å; L98-F129 HydrophobicContact CB-CD2 4.46Å; L98-F129 HydrophobicContact CB-CE1 4.09Å; L98-F129 HydrophobicContact CB-CE2 3.9Å; L98-F129 HydrophobicContact CB-CZ 3.7Å; L98-F129 HydrophobicContact CD2-CE2 4.08Å; L98-F129 HydrophobicContact CD2-CZ 4.04Å; L98-F129 PolarHBondContact O-N 2.83Å; L98-G130 PolarHBondContact N-O 3.46Å; L98-G130 PolarHBondContact O-N 3.06Å; L98-V132 HydrophobicContact CD1-CG2 4.04Å
99S98.3Very high96.4Very high0 Ų043.5 Ų43.50%026%0.255CS..EExtended strand (participates in β ladder)trans-144.8153.1177.3178.20000112.5H92 L112 F113 H126 V127H92-S99 WeakPolarHBondContact NE2-CB 3.08Å; H92-S99 PolarHBondContact NE2-OG 2.95Å; S99-L112 CarbonylContact O-C 3.52Å; S99-L112 WeakPolarHBondContact O-CA 3.37Å; S99-F113 PolarHBondContact N-O 3.35Å; S99-F113 PolarHBondContact O-N 3.12Å; S99-F113 VanDerWaalsContact OG-CZ 3.32Å; S99-F113 WeakPolarHBondContact OG-CZ 3.13Å; S99-H126 VanDerWaalsContact OG-CB 3.26Å; S99-H126 WeakPolarHBondContact OG-CB 3.45Å; S99-V127 VanDerWaalsContact CA-O 3.29Å; S99-V127 WeakPolarHBondContact CA-O 3.44Å; S99-V127 PolarHBondContact OG-O 3.21Å
100M98Very high96.5Very high0 Ų037 Ų370%022%0.221CC..EExtended strand (participates in β ladder)trans-70.9137.5178.4-62.6-51.7-58.600111.1T32 F83 N108 G109 F113 H126 V127 F129T32-M100 HydrophobicContact CG2-CG 3.8Å; T32-M100 HydrophobicContact CG2-SD 3.92Å; F83-M100 HydrophobicContact CE1-CE 4.12Å; F83-M100 HydrophobicContact CZ-CE 4Å; F83-M100 HydrophobicContact CZ-SD 4.44Å; M100-N108 HydrophobicContact CB-CB 4.33Å; M100-N108 WeakPolarHBondContact CB-OD1 3.4Å; M100-N108 HydrophobicContact CE-CB 4.12Å; M100-N108 HydrophobicContact CG-CB 4.32Å; M100-G109 WeakPolarHBondContact CE-O 3.36Å; M100-F113 WeakPolarHBondContact O-CE1 3.19Å; M100-H126 PolarHBondContact O-ND1 2.95Å; M100-H126 VanDerWaalsContact O-ND1 3.1Å; M100-V127 HydrophobicContact CB-CB 4.43Å; M100-V127 HydrophobicContact CG-CB 4.08Å; M100-V127 PolarHBondContact N-O 2.78Å; M100-V127 VanDerWaalsContact N-O 3.1Å; M100-F129 HydrophobicContact CG-CD1 3.75Å; M100-F129 HydrophobicContact CG-CE1 4.11Å; M100-F129 HydrophobicContact SD-CD1 3.47Å; M100-F129 WeakPolarHBondContact SD-CD1 3.38Å; M100-F129 HydrophobicContact SD-CE1 3.37Å; M100-F129 WeakPolarHBondContact SD-CE1 3.34Å; M100-F129 HydrophobicContact SD-CG 4.35Å; M100-F129 HydrophobicContact SD-CZ 4.21Å
101V96.6Very high96.6Very high25 Ų2532.9 Ų32.915%0.15221%0.206CC..  trans-80.2136.4160.8179.10000107.7Q63 Q111 F113Q63-V101 HydrophobicContact CG-CG2 4.03Å; V101-Q111 HydrophobicContact CB-CB 3.66Å; V101-Q111 HydrophobicContact CG1-CB 4.25Å; V101-Q111 HydrophobicContact CG2-CB 3.93Å; V101-Q111 PolarHBondContact N-O 3.06Å; V101-F113 HydrophobicContact CG2-CD1 3.77Å
102N95.8Very high96.7Very high24 Ų2426.5 Ų26.513%0.12818%0.178CC..  trans-140.2163.6173.665.930.2000109.9G104 K125 H126N102-G104 PolarHBondContact OD1-N 2.78Å; N102-K125 PolarHBondContact ND2-O 3.15Å; N102-H126 PolarHBondContact OD1-CE1 2.65Å; N102-H126 VanDerWaalsContact OD1-CE1 3.23Å; N102-H126 PolarHBondContact OD1-ND1 3.22Å
103A93.7Very high96.7Very high94 Ų9427 Ų2778%0.77718%0.18SC*.SBendtrans-99.718174.800000112.1T107A103-T107 WeakPolarHBondContact CA-OG1 3.46Å; A103-T107 PolarHBondContact N-OG1 2.96Å
104G94.5Very high96.9Very high24 Ų2422.3 Ų22.325%0.24715%0.152CC..SBendtrans132.7178-167.900000111.6N102 N106 T107N102-G104 PolarHBondContact OD1-N 2.78Å; G104-N106 PolarHBondContact O-N 2.95Å; G104-T107 PolarHBondContact N-OG1 3.3Å; G104-T107 PolarHBondContact O-N 3.02Å; G104-T107 PolarHBondContact O-OG1 3.48Å
105P96.4Very high97Very high105 Ų10521.6 Ų21.668%0.68214%0.144SC*.THydrogen-bonded Turntrans-52137.7179.7-2634.7000111.9D85 T107D85-P105 WeakPolarHBondContact OD2-CA 3.32Å; P105-T107 VanDerWaalsContact C-N 3.33Å; P105-T107 PolarHBondContact O-N 3.34Å
106N96.2Very high97.1Very high76 Ų7620.6 Ų20.641%0.40614%0.137SC..THydrogen-bonded Turntrans61.631.5174.1-55-39000115.8F83 D84 D85 G104F83-N106 CarbonylContact O-C 3.56Å; D84-N106 HydrophobicContact CB-CB 4.2Å; D85-N106 PolarHBondContact N-OD1 3.5Å; D85-N106 PolarHBondContact OD2-N 2.89Å; G104-N106 PolarHBondContact O-N 2.95Å
107T96.7Very high97Very high36 Ų3622 Ų2222%0.22115%0.149CC..  trans-123.338.6-18061.10000113.3K82 A103 G104 P105K82-T107 WeakPolarHBondContact CD-O 3.44Å; K82-T107 PolarHBondContact NZ-O 2.71Å; A103-T107 WeakPolarHBondContact CA-OG1 3.46Å; A103-T107 PolarHBondContact N-OG1 2.96Å; G104-T107 PolarHBondContact N-OG1 3.3Å; G104-T107 PolarHBondContact O-N 3.02Å; G104-T107 PolarHBondContact O-OG1 3.48Å; P105-T107 VanDerWaalsContact C-N 3.33Å; P105-T107 PolarHBondContact O-N 3.34Å
108N97.5Very high97Very high0 Ų026.7 Ų26.70%017%0.168CC..BIsolated β-bridgetrans-75.5150176.9-57-62.9000111.4K82 F83 D84 D85 M100K82-N108 CarbonylContact C-O 3.54Å; K82-N108 VanDerWaalsContact CA-O 3.22Å; K82-N108 WeakPolarHBondContact CA-O 3.33Å; F83-N108 HydrophobicContact CD1-CB 3.8Å; F83-N108 WeakPolarHBondContact CD1-O 3.47Å; F83-N108 HydrophobicContact CD2-CB 4.13Å; F83-N108 HydrophobicContact CE1-CB 3.41Å; F83-N108 VanDerWaalsContact CE1-CB 3.41Å; F83-N108 HydrophobicContact CE2-CB 3.77Å; F83-N108 HydrophobicContact CG-CB 4.16Å; F83-N108 HydrophobicContact CZ-CB 3.4Å; F83-N108 PolarHBondContact N-O 3.44Å; F83-N108 WeakPolarHBondContact O-CB 3.47Å; F83-N108 PolarHBondContact O-N 2.69Å; F83-N108 VanDerWaalsContact O-N 3.12Å; F83-N108 PolarHBondContact O-ND2 3.09Å; D84-N108 PolarHBondContact O-ND2 2.88Å; D85-N108 PolarHBondContact OD1-ND2 2.97Å; M100-N108 HydrophobicContact CB-CB 4.33Å; M100-N108 WeakPolarHBondContact CB-OD1 3.4Å; M100-N108 HydrophobicContact CE-CB 4.12Å; M100-N108 HydrophobicContact CG-CB 4.32Å
109G96.4Very high96.8Very high0 Ų026.7 Ų26.70%017%0.168CC..  trans-145.1-122.2175.400000113.4N35 D75 F83 M100N35-G109 PolarHBondContact ND2-O 2.86Å; D75-G109 WeakPolarHBondContact OD1-CA 3.31Å; D75-G109 VanDerWaalsContact OD2-CA 3.26Å; D75-G109 WeakPolarHBondContact OD2-CA 3.33Å; D75-G109 PolarHBondContact OD2-N 2.62Å; F83-G109 WeakPolarHBondContact CE1-O 3.42Å; M100-G109 WeakPolarHBondContact CE-O 3.36Å
110S96.7Very high96.7Very high0 Ų031.7 Ų31.70%019%0.192CC..SBendtrans-93.9-26.5172.852.80000114.4Y48 G65 D75 K76Y48-S110 VanDerWaalsContact CE1-O 3.26Å; Y48-S110 WeakPolarHBondContact CE1-O 3.36Å; Y48-S110 PolarHBondContact OH-O 2.89Å; G65-S110 CarbonylContact O-C 3.56Å; G65-S110 WeakPolarHBondContact O-CB 3.26Å; G65-S110 PolarHBondContact O-OG 2.81Å; D75-S110 WeakPolarHBondContact OD1-CA 3.42Å; D75-S110 PolarHBondContact OD1-N 3.5Å; D75-S110 PolarHBondContact OD1-OG 2.83Å; D75-S110 VanDerWaalsContact OD1-OG 3.06Å; K76-S110 PolarHBondContact N-OG 3.23Å; K76-S110 WeakPolarHBondContact O-CB 3.36Å; K76-S110 PolarHBondContact O-N 3.45Å
111Q97.8Very high96.7Very high11 Ų1138 Ų385%0.05122%0.216CC..  trans-66.8136.8-175.6-72.3-165.249.600111.9G64 D66 G72 D74 D75 V101G64-Q111 WeakPolarHBondContact O-CA 3.18Å; D66-Q111 HydrophobicContact CB-CG 4.12Å; G72-Q111 VanDerWaalsContact C-NE2 3.31Å; G72-Q111 PolarHBondContact O-NE2 2.66Å; D74-Q111 PolarHBondContact O-NE2 2.56Å; D75-Q111 PolarHBondContact OD1-N 3.46Å; V101-Q111 HydrophobicContact CB-CB 3.66Å; V101-Q111 HydrophobicContact CG1-CB 4.25Å; V101-Q111 HydrophobicContact CG2-CB 3.93Å; V101-Q111 PolarHBondContact N-O 3.06Å
112L98Very high96.7Very high0 Ų037.7 Ų37.70%021%0.213CC..EExtended strand (participates in β ladder)trans-134.5158.5-175.873.5101.1000109.7F8 F36 Y48 F53 Q63 G64 S99 I114 F129F8-L112 HydrophobicContact CE2-CD2 4.13Å; F8-L112 HydrophobicContact CZ-CD2 4.29Å; F36-L112 HydrophobicContact CE2-CB 4.25Å; F36-L112 HydrophobicContact CE2-CD2 3.49Å; F36-L112 VanDerWaalsContact CE2-CD2 3.49Å; F36-L112 HydrophobicContact CE2-CG 4.32Å; F36-L112 HydrophobicContact CZ-CD2 4.02Å; Y48-L112 HydrophobicContact CE1-CD2 4.17Å; F53-L112 HydrophobicContact CE1-CD1 4.12Å; Q63-L112 VanDerWaalsContact CA-O 3.31Å; Q63-L112 WeakPolarHBondContact CA-O 3.43Å; G64-L112 PolarHBondContact N-O 3.21Å; G64-L112 PolarHBondContact O-N 3.09Å; S99-L112 CarbonylContact O-C 3.52Å; S99-L112 WeakPolarHBondContact O-CA 3.37Å; L112-I114 HydrophobicContact CD1-CD1 4.48Å; L112-I114 HydrophobicContact CD1-CG1 3.79Å; L112-F129 HydrophobicContact CB-CE1 4.4Å; L112-F129 HydrophobicContact CB-CZ 4.26Å
113F98Very high96.7Very high10 Ų1038.4 Ų38.44%0.04422%0.217CC..EExtended strand (participates in β ladder)trans-130.9145.1160.861.9-93.3000111.5M61 C62 Q63 H92 L98 S99 M100 V101 L122 H126M61-F113 HydrophobicContact CB-CB 4.07Å; M61-F113 HydrophobicContact CB-CD2 4.02Å; M61-F113 HydrophobicContact CB-CG 4.39Å; M61-F113 HydrophobicContact CG-CB 4.16Å; M61-F113 HydrophobicContact CG-CD2 4.36Å; M61-F113 HydrophobicContact CG-CG 4.43Å; M61-F113 HydrophobicContact SD-CB 3.84Å; C62-F113 CarbonylContact O-C 3.52Å; C62-F113 VanDerWaalsContact O-CA 3.27Å; C62-F113 WeakPolarHBondContact O-CA 3.24Å; Q63-F113 HydrophobicContact CB-CB 4.08Å; H92-F113 AromaticContact CD2-CE2 3.94Å; H92-F113 AromaticContact NE2-CE2 3.99Å; H92-F113 AromaticContact NE2-CZ 3.8Å; L98-F113 WeakPolarHBondContact CA-O 3.48Å; S99-F113 PolarHBondContact N-O 3.35Å; S99-F113 PolarHBondContact O-N 3.12Å; S99-F113 VanDerWaalsContact OG-CZ 3.32Å; S99-F113 WeakPolarHBondContact OG-CZ 3.13Å; M100-F113 WeakPolarHBondContact O-CE1 3.19Å; V101-F113 HydrophobicContact CG2-CD1 3.77Å; F113-L122 HydrophobicContact CE1-CD1 4.41Å; F113-L122 HydrophobicContact CE2-CD1 3.54Å; F113-L122 HydrophobicContact CZ-CD1 3.43Å; F113-L122 VanDerWaalsContact CZ-CD1 3.43Å; F113-H126 HydrophobicContact CE1-CB 4.35Å; F113-H126 HydrophobicContact CZ-CB 4.14Å
114I98.4Very high96.8Very high0 Ų036.1 Ų36.10%020%0.203CC..EExtended strand (participates in β ladder)trans-102.9120171.4-44.7-179.2000107.2I20 F53 M61 C62 I97 L98 L112 V132 V139I20-I114 HydrophobicContact CD1-CD1 4.01Å; F53-I114 HydrophobicContact CE1-CD1 3.97Å; F53-I114 HydrophobicContact CE1-CG1 4.18Å; F53-I114 HydrophobicContact CZ-CD1 3.93Å; M61-I114 CarbonylContact C-O 3.51Å; M61-I114 WeakPolarHBondContact CA-O 3.4Å; M61-I114 WeakPolarHBondContact CB-O 3.46Å; C62-I114 PolarHBondContact N-O 3.41Å; C62-I114 PolarHBondContact O-N 3.31Å; I97-I114 WeakPolarHBondContact O-CA 3.36Å; L98-I114 HydrophobicContact CG-CG1 4.22Å; L112-I114 HydrophobicContact CD1-CD1 4.48Å; L112-I114 HydrophobicContact CD1-CG1 3.79Å; I114-V132 HydrophobicContact CG2-CG2 4.09Å; I114-V139 HydrophobicContact CB-CG1 4.11Å; I114-V139 HydrophobicContact CD1-CG2 4.34Å; I114-V139 HydrophobicContact CG2-CG1 3.7Å; I114-V139 HydrophobicContact CG2-CG2 4.18Å
115C98.3Very high96.9Very high0 Ų040.8 Ų40.80%022%0.216CC..EExtended strand (participates in β ladder)trans-67.1138.2177.6-58.20000110G94 S95 G96 I97 T119G94-C115 WeakPolarHBondContact O-CB 3.2Å; S95-C115 CarbonylContact C-O 3.56Å; S95-C115 WeakPolarHBondContact CA-O 3.3Å; G96-C115 PolarHBondContact N-O 3.18Å; I97-C115 HydrophobicContact CB-CB 4.31Å; I97-C115 PolarHBondContact O-N 2.97Å; I97-C115 PolarHBondContact O-SG 2.82Å; C115-T119 PolarHBondContact SG-OG1 3.05Å; C115-T119 VanDerWaalsContact SG-OG1 3.35Å
116T97.4Very high97Very high16 Ų1637.2 Ų37.210%0.09819%0.19CC..SBendtrans-107.2-14.9171.356.20000112F60 M61 S95 V139 E143F60-T116 VanDerWaalsContact C-OG1 3.22Å; F60-T116 PolarHBondContact N-OG1 2.73Å; F60-T116 PolarHBondContact O-N 3.02Å; F60-T116 PolarHBondContact O-OG1 3.09Å; M61-T116 PolarHBondContact N-OG1 2.91Å; S95-T116 WeakPolarHBondContact CB-O 3.42Å; T116-V139 HydrophobicContact CG2-CG1 4.05Å; T116-E143 WeakPolarHBondContact CB-OE1 3.46Å; T116-E143 WeakPolarHBondContact CB-OE2 3.49Å; T116-E143 HydrophobicContact CG2-CB 4.02Å; T116-E143 HydrophobicContact CG2-CG 4.06Å; T116-E143 VanDerWaalsContact OG1-CD 3.31Å; T116-E143 PolarHBondContact OG1-OE1 3.04Å
117A96.7Very high97.1Very high32 Ų3233.7 Ų33.726%0.26417%0.171SC..SBendtrans-135.5-178.7172.200000110.6G59 G94G59-A117 WeakPolarHBondContact O-CB 3.27Å; G94-A117 CarbonylContact C-O 3.45Å
118K96.8Very high97.1Very high107 Ų10732.2 Ų32.247%0.46516%0.163SC..  trans-71.2129.3169.6-174.3-171.7178.9-144.10109.1H92 E120H92-K118 WeakPolarHBondContact O-CG 3.08Å; K118-E120 IonicContact NZ-OE1 2.81Å; K118-E120 PolarHBondContact NZ-OE1 3.08Å; K118-E120 IonicContact NZ-OE2 2.73Å; K118-E120 PolarHBondContact NZ-OE2 3.23Å
119T95.6Very high97.2Very high0 Ų032.2 Ų32.20%016%0.163CC..  trans-129.251.2-173.356.60000112F60 H92 C115 W121 L122F60-T119 HydrophobicContact CD2-CG2 3.5Å; F60-T119 VanDerWaalsContact CD2-CG2 3.5Å; F60-T119 HydrophobicContact CE2-CG2 3.83Å; H92-T119 WeakPolarHBondContact CB-OG1 3.42Å; H92-T119 PolarHBondContact O-N 3.44Å; H92-T119 VanDerWaalsContact O-N 3.14Å; C115-T119 PolarHBondContact SG-OG1 3.05Å; C115-T119 VanDerWaalsContact SG-OG1 3.35Å; T119-W121 HydrophobicContact CG2-CH2 4.01Å; T119-W121 HydrophobicContact CG2-CZ2 3.9Å; T119-W121 PolarHBondContact O-N 2.75Å; T119-W121 VanDerWaalsContact O-N 3.07Å; T119-L122 WeakPolarHBondContact O-CB 3.45Å; T119-L122 PolarHBondContact O-N 3.24Å
120E95.6Very high97.2Very high105 Ų10532.2 Ų32.249%0.49116%0.163SC..G310 helixtrans-61.8-20.2-17169.5-164.1122.200115.3K118 L122 D123K118-E120 IonicContact NZ-OE1 2.81Å; K118-E120 PolarHBondContact NZ-OE1 3.08Å; K118-E120 IonicContact NZ-OE2 2.73Å; K118-E120 PolarHBondContact NZ-OE2 3.23Å; E120-L122 PolarHBondContact O-N 3.47Å; E120-L122 VanDerWaalsContact O-N 3.16Å; E120-D123 VanDerWaalsContact O-CB 3.27Å; E120-D123 WeakPolarHBondContact O-CB 3.28Å; E120-D123 PolarHBondContact O-N 2.98Å
121W96.9Very high97.3Very high134 Ų13437.1 Ų37.151%0.50818%0.184SC..G310 helixtrans-67.2-10.9174.558.887.7000113.9F60 T119 K125F60-W121 HydrophobicContact CD2-CH2 4.44Å; F60-W121 AromaticContact CD2-CZ2 3.55Å; F60-W121 HydrophobicContact CD2-CZ2 3.55Å; F60-W121 AromaticContact CE2-CE2 3.91Å; F60-W121 AromaticContact CE2-CZ2 3.61Å; F60-W121 HydrophobicContact CE2-CZ2 3.61Å; F60-W121 AromaticContact CE2-NE1 3.67Å; F60-W121 HydrophobicContact CG-CZ2 4.47Å; T119-W121 HydrophobicContact CG2-CH2 4.01Å; T119-W121 HydrophobicContact CG2-CZ2 3.9Å; T119-W121 PolarHBondContact O-N 2.75Å; T119-W121 VanDerWaalsContact O-N 3.07Å; W121-K125 PolarHBondContact O-NZ 2.8Å; W121-K125 VanDerWaalsContact O-NZ 3.09Å
122L96.7Very high97.3Very high17 Ų1737 Ų379%0.08919%0.185CC..G310 helixtrans-91.6-11.4173.5-56.2-174.9000113.1F60 F113 T119 E120 K125 H126F60-L122 HydrophobicContact CE2-CD1 3.84Å; F60-L122 HydrophobicContact CE2-CG 4.46Å; F60-L122 HydrophobicContact CZ-CD1 4.2Å; F113-L122 HydrophobicContact CE1-CD1 4.41Å; F113-L122 HydrophobicContact CE2-CD1 3.54Å; F113-L122 HydrophobicContact CZ-CD1 3.43Å; F113-L122 VanDerWaalsContact CZ-CD1 3.43Å; T119-L122 WeakPolarHBondContact O-CB 3.45Å; T119-L122 PolarHBondContact O-N 3.24Å; E120-L122 PolarHBondContact O-N 3.47Å; E120-L122 VanDerWaalsContact O-N 3.16Å; L122-K125 PolarHBondContact O-N 3.18Å; L122-K125 VanDerWaalsContact O-N 3.15Å; L122-H126 PolarHBondContact O-N 3.47Å; L122-H126 VanDerWaalsContact O-N 3.15Å
123D96.6Very high97.3Very high39 Ų3942.7 Ų42.721%0.20921%0.209CC..THydrogen-bonded Turntrans-62.3140.3177.9-67.2-11.2000110.5K91 H92 E120 K125K91-D123 VanDerWaalsContact CA-OD1 3.3Å; K91-D123 WeakPolarHBondContact CA-OD1 3.27Å; K91-D123 VanDerWaalsContact CB-OD2 3.27Å; K91-D123 WeakPolarHBondContact CB-OD2 3.37Å; K91-D123 WeakPolarHBondContact CD-OD2 3.14Å; K91-D123 VanDerWaalsContact CG-OD2 3.32Å; K91-D123 WeakPolarHBondContact CG-OD2 3.37Å; H92-D123 IonicContact CE1-OD1 3.5Å; H92-D123 IonicContact CG-OD1 3.57Å; H92-D123 PolarHBondContact N-OD1 2.84Å; H92-D123 IonicContact ND1-OD1 3.6Å; H92-D123 PolarHBondContact ND1-OD1 3.32Å; E120-D123 VanDerWaalsContact O-CB 3.27Å; E120-D123 WeakPolarHBondContact O-CB 3.28Å; E120-D123 PolarHBondContact O-N 2.98Å; D123-K125 PolarHBondContact O-N 2.94Å
124G95.6Very high97.2Very high47 Ų4746.7 Ų46.749%0.48523%0.228SC..THydrogen-bonded Turntrans72.28.6-17600000114.5L88L88-G124 WeakPolarHBondContact CD1-O 3.46Å
125K97Very high97.2Very high121 Ų12152.9 Ų52.953%0.52625%0.251SS..THydrogen-bonded Turntrans-130.7-31.8178.9-59.9173.4-171.3160.70113.8N102 W121 L122 D123N102-K125 PolarHBondContact ND2-O 3.15Å; W121-K125 PolarHBondContact O-NZ 2.8Å; W121-K125 VanDerWaalsContact O-NZ 3.09Å; L122-K125 PolarHBondContact O-N 3.18Å; L122-K125 VanDerWaalsContact O-N 3.15Å; D123-K125 PolarHBondContact O-N 2.94Å
126H98Very high97.1Very high31 Ų3155.4 Ų55.414%0.14427%0.267CS..SBendtrans-124.8140.1-179-61-88.7000111.1S99 M100 N102 F113 L122 A128S99-H126 VanDerWaalsContact OG-CB 3.26Å; S99-H126 WeakPolarHBondContact OG-CB 3.45Å; M100-H126 PolarHBondContact O-ND1 2.95Å; M100-H126 VanDerWaalsContact O-ND1 3.1Å; N102-H126 PolarHBondContact OD1-CE1 2.65Å; N102-H126 VanDerWaalsContact OD1-CE1 3.23Å; N102-H126 PolarHBondContact OD1-ND1 3.22Å; F113-H126 HydrophobicContact CE1-CB 4.35Å; F113-H126 HydrophobicContact CZ-CB 4.14Å; L122-H126 PolarHBondContact O-N 3.47Å; L122-H126 VanDerWaalsContact O-N 3.15Å; H126-A128 PolarHBondContact O-N 3.41Å
127V98.2Very high97.1Very high1 Ų158.5 Ų58.51%0.00628%0.283CS..  trans-79.1103.2-178.9-1760000110I29 T32 D85 L88 S99 M100 F129I29-V127 HydrophobicContact CD1-CG1 4.02Å; I29-V127 HydrophobicContact CG2-CG1 4.45Å; T32-V127 HydrophobicContact CG2-CG1 3.94Å; D85-V127 HydrophobicContact CB-CG2 4.01Å; D85-V127 WeakPolarHBondContact OD1-CG2 3.38Å; L88-V127 HydrophobicContact CD2-CB 4.5Å; L88-V127 HydrophobicContact CD2-CG2 3.71Å; S99-V127 VanDerWaalsContact CA-O 3.29Å; S99-V127 WeakPolarHBondContact CA-O 3.44Å; S99-V127 PolarHBondContact OG-O 3.21Å; M100-V127 HydrophobicContact CB-CB 4.43Å; M100-V127 HydrophobicContact CG-CB 4.08Å; M100-V127 PolarHBondContact N-O 2.78Å; M100-V127 VanDerWaalsContact N-O 3.1Å; V127-F129 HydrophobicContact CG1-CB 4.4Å; V127-F129 WeakPolarHBondContact O-CD1 3.31Å; V127-F129 PolarHBondContact O-N 2.91Å
128A97.9Very high97.2Very high6 Ų657.4 Ų57.45%0.0527%0.272CS..EExtended strand (participates in β ladder)trans-73.9102.617200000110.7R90 I97 L98 H126R90-A128 HydrophobicContact CB-CB 4Å; I97-A128 HydrophobicContact CG2-CB 3.97Å; L98-A128 CarbonylContact O-C 3.54Å; L98-A128 WeakPolarHBondContact O-CA 3.26Å; H126-A128 PolarHBondContact O-N 3.41Å
129F97.9Very high97.2Very high0 Ų052.3 Ų52.30%025%0.25CS..EExtended strand (participates in β ladder)trans-109.3-11.5-163.871.2-97.8000117.2L24 F25 I29 T32 F36 L98 M100 L112 V127L24-F129 HydrophobicContact CD2-CD2 4.15Å; L24-F129 HydrophobicContact CD2-CE2 4.17Å; F25-F129 VanDerWaalsContact CD2-O 3.3Å; F25-F129 WeakPolarHBondContact CD2-O 3.11Å; F25-F129 WeakPolarHBondContact CG-O 3.34Å; F25-F129 PolarHBondContact N-O 3.18Å; I29-F129 HydrophobicContact CD1-CB 3.26Å; T32-F129 HydrophobicContact CG2-CB 3.58Å; T32-F129 HydrophobicContact CG2-CD1 4.26Å; T32-F129 HydrophobicContact CG2-CG 4Å; F36-F129 HydrophobicContact CB-CD2 4.31Å; F36-F129 HydrophobicContact CB-CE2 3.91Å; F36-F129 AromaticContact CD1-CE2 3.87Å; F36-F129 HydrophobicContact CD1-CE2 3.87Å; F36-F129 HydrophobicContact CD2-CD2 4.43Å; F36-F129 HydrophobicContact CD2-CE1 4.44Å; F36-F129 AromaticContact CD2-CE2 3.34Å; F36-F129 HydrophobicContact CD2-CE2 3.34Å; F36-F129 AromaticContact CD2-CZ 3.34Å; F36-F129 HydrophobicContact CD2-CZ 3.34Å; F36-F129 HydrophobicContact CE1-CE2 4.15Å; F36-F129 AromaticContact CE2-CE2 3.66Å; F36-F129 HydrophobicContact CE2-CE2 3.66Å; F36-F129 AromaticContact CE2-CZ 3.43Å; F36-F129 HydrophobicContact CE2-CZ 3.43Å; F36-F129 VanDerWaalsContact CE2-CZ 3.43Å; F36-F129 HydrophobicContact CG-CD2 4.26Å; F36-F129 AromaticContact CG-CE2 3.41Å; F36-F129 HydrophobicContact CG-CE2 3.41Å; F36-F129 VanDerWaalsContact CG-CE2 3.41Å; F36-F129 AromaticContact CG-CZ 3.95Å; F36-F129 HydrophobicContact CG-CZ 3.95Å; F36-F129 HydrophobicContact CZ-CE2 4.05Å; F36-F129 HydrophobicContact CZ-CZ 4.12Å; L98-F129 HydrophobicContact CB-CD2 4.46Å; L98-F129 HydrophobicContact CB-CE1 4.09Å; L98-F129 HydrophobicContact CB-CE2 3.9Å; L98-F129 HydrophobicContact CB-CZ 3.7Å; L98-F129 HydrophobicContact CD2-CE2 4.08Å; L98-F129 HydrophobicContact CD2-CZ 4.04Å; L98-F129 PolarHBondContact O-N 2.83Å; M100-F129 HydrophobicContact CG-CD1 3.75Å; M100-F129 HydrophobicContact CG-CE1 4.11Å; M100-F129 HydrophobicContact SD-CD1 3.47Å; M100-F129 WeakPolarHBondContact SD-CD1 3.38Å; M100-F129 HydrophobicContact SD-CE1 3.37Å; M100-F129 WeakPolarHBondContact SD-CE1 3.34Å; M100-F129 HydrophobicContact SD-CG 4.35Å; M100-F129 HydrophobicContact SD-CZ 4.21Å; L112-F129 HydrophobicContact CB-CE1 4.4Å; L112-F129 HydrophobicContact CB-CZ 4.26Å; V127-F129 HydrophobicContact CG1-CB 4.4Å; V127-F129 WeakPolarHBondContact O-CD1 3.31Å; V127-F129 PolarHBondContact O-N 2.91Å
130G97.9Very high97.3Very high0 Ų056.3 Ų56.30%027%0.269CS..EExtended strand (participates in β ladder)trans-159.2177.3179.300000112.8K23 L98K23-G130 CarbonylContact O-C 3.53Å; K23-G130 WeakPolarHBondContact O-CA 3.16Å; L98-G130 PolarHBondContact N-O 3.46Å; L98-G130 PolarHBondContact O-N 3.06Å
131K98Very high97.4Very high102 Ų10252.6 Ų52.644%0.44326%0.257SS..EExtended strand (participates in β ladder)trans-142.7139.9172.4-174.3175.5179.9175.80110.6K23 F25 G96 I97 K133K23-K131 PolarHBondContact N-O 2.81Å; K23-K131 PolarHBondContact O-N 2.63Å; F25-K131 HydrophobicContact CE1-CB 4.34Å; F25-K131 HydrophobicContact CZ-CB 3.83Å; G96-K131 CarbonylContact O-C 3.5Å; G96-K131 VanDerWaalsContact O-CA 3.28Å; G96-K131 WeakPolarHBondContact O-CA 3.36Å; I97-K131 HydrophobicContact CD1-CB 4.22Å; I97-K131 HydrophobicContact CD1-CD 4.05Å; I97-K131 HydrophobicContact CD1-CG 4.1Å; K131-K133 PolarHBondContact O-N 2.84Å; K131-K133 VanDerWaalsContact O-N 3.11Å
132V98.2Very high97.4Very high10 Ų1046.2 Ų46.26%0.06123%0.232CC..EExtended strand (participates in β ladder)trans-58.2114.8166.9179.80000108.4I20 S21 I22 G96 L98 I114 E134 V136 V139I20-V132 HydrophobicContact CB-CG1 4.41Å; S21-V132 CarbonylContact O-C 3.58Å; S21-V132 WeakPolarHBondContact O-CA 3.41Å; I22-V132 HydrophobicContact CG1-CG2 4.48Å; G96-V132 PolarHBondContact O-N 2.92Å; L98-V132 HydrophobicContact CD1-CG2 4.04Å; I114-V132 HydrophobicContact CG2-CG2 4.09Å; V132-E134 VanDerWaalsContact CG1-O 3.22Å; V132-E134 WeakPolarHBondContact CG1-O 3.26Å; V132-V136 HydrophobicContact CG1-CB 4.21Å; V132-V139 HydrophobicContact CG2-CG2 4.09Å
133K97.3Very high97.4Very high119 Ų11947 Ų4752%0.51724%0.235SC..EExtended strand (participates in β ladder)trans-80.9-47.8-178-176.4-163.2170.7-143.90110.4V5 S21 K23 K131V5-K133 HydrophobicContact CG1-CD 4.39Å; V5-K133 HydrophobicContact CG2-CD 4.47Å; S21-K133 PolarHBondContact O-N 3.28Å; K23-K133 HydrophobicContact CB-CB 4.31Å; K131-K133 PolarHBondContact O-N 2.84Å; K131-K133 VanDerWaalsContact O-N 3.11Å
134E97.2Very high97.5Very high94 Ų9452.6 Ų52.644%0.43926%0.26SS..EExtended strand (participates in β ladder)trans-131.7152.5178.1-62.1145.4-164.700110.1S21 V132S21-E134 PolarHBondContact N-O 2.88Å; S21-E134 VanDerWaalsContact OG-CB 3.26Å; S21-E134 WeakPolarHBondContact OG-CB 3.26Å; S21-E134 PolarHBondContact OG-N 3.28Å; S21-E134 VanDerWaalsContact OG-N 3.16Å; S21-E134 PolarHBondContact OG-OE2 3.21Å; S21-E134 VanDerWaalsContact OG-OE2 3.05Å; V132-E134 VanDerWaalsContact CG1-O 3.22Å; V132-E134 WeakPolarHBondContact CG1-O 3.26Å
135R96.9Very high97.6Very high129 Ų12952.3 Ų52.349%0.48725%0.245SC..  trans67.639.8173-56.1-79.5-73.4-94.2-2114.5R19 I20 N137 I138R19-R135 WeakPolarHBondContact O-CB 3.2Å; R19-R135 WeakPolarHBondContact O-CG 3.41Å; I20-R135 HydrophobicContact CG2-CB 4.39Å; I20-R135 WeakPolarHBondContact CG2-O 3.2Å; R135-N137 VanDerWaalsContact CA-OD1 3.31Å; R135-N137 WeakPolarHBondContact CA-OD1 3.5Å; R135-N137 PolarHBondContact O-N 2.78Å; R135-N137 VanDerWaalsContact O-N 3.15Å; R135-I138 HydrophobicContact CB-CG1 3.99Å; R135-I138 WeakPolarHBondContact O-CB 3.28Å; R135-I138 PolarHBondContact O-N 2.86Å
136V96.7Very high97.6Very high53 Ų5347 Ų4732%0.32123%0.225SC..Hα-helixtrans-56-28172.669.80000113V132 I138 V139 E140V132-V136 HydrophobicContact CG1-CB 4.21Å; V136-I138 PolarHBondContact O-N 3.13Å; V136-I138 VanDerWaalsContact O-N 3.1Å; V136-V139 WeakPolarHBondContact O-CA 3.36Å; V136-V139 VanDerWaalsContact O-CB 3.32Å; V136-V139 WeakPolarHBondContact O-CB 3.42Å; V136-V139 PolarHBondContact O-N 3.4Å; V136-E140 PolarHBondContact O-N 2.94Å; V136-E140 VanDerWaalsContact O-N 3.11Å
137N97.2Very high97.5Very high82 Ų8251.5 Ų51.544%0.43924%0.242SC..Hα-helixtrans-58.9-21.8174.168.9-67.2000114R135 E140 A141R135-N137 VanDerWaalsContact CA-OD1 3.31Å; R135-N137 WeakPolarHBondContact CA-OD1 3.5Å; R135-N137 PolarHBondContact O-N 2.78Å; R135-N137 VanDerWaalsContact O-N 3.15Å; N137-E140 WeakPolarHBondContact CA-OE2 3.49Å; N137-A141 WeakPolarHBondContact O-CB 3.17Å; N137-A141 PolarHBondContact O-N 2.78Å
138I98.3Very high97.3Very high8 Ų862.7 Ų62.74%0.04128%0.284CS..Hα-helixtrans-71.7-37.1172.1-60.5-62.9000110.7I10 L17 I20 R135 V136 A141 M142I10-I138 HydrophobicContact CB-CG2 4.2Å; I10-I138 HydrophobicContact CG1-CG2 4.14Å; L17-I138 HydrophobicContact CD2-CG2 3.86Å; L17-I138 HydrophobicContact CG-CD1 4.29Å; L17-I138 HydrophobicContact CG-CG2 4.05Å; L17-I138 VanDerWaalsContact O-CD1 3.3Å; L17-I138 WeakPolarHBondContact O-CD1 3.35Å; I20-I138 HydrophobicContact CG2-CB 3.62Å; I20-I138 HydrophobicContact CG2-CG1 4.22Å; I20-I138 HydrophobicContact CG2-CG2 3.8Å; R135-I138 HydrophobicContact CB-CG1 3.99Å; R135-I138 WeakPolarHBondContact O-CB 3.28Å; R135-I138 PolarHBondContact O-N 2.86Å; V136-I138 PolarHBondContact O-N 3.13Å; V136-I138 VanDerWaalsContact O-N 3.1Å; I138-A141 PolarHBondContact O-N 2.64Å; I138-M142 VanDerWaalsContact O-CG 3.26Å; I138-M142 WeakPolarHBondContact O-CG 3.43Å; I138-M142 PolarHBondContact O-N 3.34Å
139V97.8Very high97.1Very high0 Ų067 Ų670%031%0.306CS..Hα-helixtrans-68.4-41.4175.1-174.70000110.3I20 I114 T116 V132 V136 A141 M142 E143I20-V139 HydrophobicContact CD1-CG2 4.38Å; I20-V139 HydrophobicContact CG2-CG2 4.31Å; I114-V139 HydrophobicContact CB-CG1 4.11Å; I114-V139 HydrophobicContact CD1-CG2 4.34Å; I114-V139 HydrophobicContact CG2-CG1 3.7Å; I114-V139 HydrophobicContact CG2-CG2 4.18Å; T116-V139 HydrophobicContact CG2-CG1 4.05Å; V132-V139 HydrophobicContact CG2-CG2 4.09Å; V136-V139 WeakPolarHBondContact O-CA 3.36Å; V136-V139 VanDerWaalsContact O-CB 3.32Å; V136-V139 WeakPolarHBondContact O-CB 3.42Å; V136-V139 PolarHBondContact O-N 3.4Å; V139-A141 VanDerWaalsContact C-N 3.31Å; V139-A141 PolarHBondContact O-N 2.78Å; V139-M142 WeakPolarHBondContact O-CB 3.44Å; V139-M142 PolarHBondContact O-N 2.95Å; V139-E143 PolarHBondContact O-N 3.26Å
140E97.1Very high96.8Very high84 Ų8468.6 Ų68.639%0.39332%0.317SS..Hα-helixtrans-60.5-41.1172.2-63.8166.2-179.300111V136 N137 M142 E143 H144V136-E140 PolarHBondContact O-N 2.94Å; V136-E140 VanDerWaalsContact O-N 3.11Å; N137-E140 WeakPolarHBondContact CA-OE2 3.49Å; E140-M142 PolarHBondContact O-N 3.23Å; E140-E143 VanDerWaalsContact O-CB 3.28Å; E140-E143 WeakPolarHBondContact O-CB 3.39Å; E140-E143 PolarHBondContact O-N 2.85Å; E140-H144 PolarHBondContact O-CD2 3.4Å
141A97.6Very high96.7Very high28 Ų2875.2 Ų75.223%0.23135%0.346CS..Hα-helixtrans-64.6-37.8173.900000113L17 N137 I138 V139 E143 H144 F145L17-A141 HydrophobicContact CD1-CB 4.16Å; L17-A141 HydrophobicContact CD2-CB 4.22Å; N137-A141 WeakPolarHBondContact O-CB 3.17Å; N137-A141 PolarHBondContact O-N 2.78Å; I138-A141 PolarHBondContact O-N 2.64Å; V139-A141 VanDerWaalsContact C-N 3.31Å; V139-A141 PolarHBondContact O-N 2.78Å; A141-E143 VanDerWaalsContact C-N 3.27Å; A141-E143 PolarHBondContact O-N 3.22Å; A141-H144 PolarHBondContact O-N 3.22Å; A141-F145 WeakPolarHBondContact O-CD2 3.38Å; A141-F145 VanDerWaalsContact O-CE2 3.26Å; A141-F145 WeakPolarHBondContact O-CE2 3.29Å
142M98.1Very high96.6Very high0 Ų072.3 Ų72.30%034%0.337CS..Hα-helixtrans-61.2-38.6174.2-69.8162.954.500111.5I10 L17 F53 I56 C62 I138 V139 E140 H144 F145 I156I10-M142 HydrophobicContact CD1-SD 4.42Å; I10-M142 HydrophobicContact CG1-SD 4.13Å; I10-M142 HydrophobicContact CG2-CG 4.08Å; I10-M142 HydrophobicContact CG2-SD 3.92Å; L17-M142 HydrophobicContact CD2-CG 3.8Å; F53-M142 HydrophobicContact CB-CE 4.28Å; F53-M142 HydrophobicContact CD1-CE 3.76Å; F53-M142 HydrophobicContact CD2-CE 3.45Å; F53-M142 VanDerWaalsContact CD2-CE 3.45Å; F53-M142 HydrophobicContact CE1-CE 3.87Å; F53-M142 HydrophobicContact CE2-CE 3.58Å; F53-M142 HydrophobicContact CG-CE 3.54Å; F53-M142 HydrophobicContact CZ-CE 3.79Å; I56-M142 HydrophobicContact CD1-CB 4.32Å; I56-M142 WeakPolarHBondContact CD1-O 3.33Å; C62-M142 HydrophobicContact CB-CE 3.95Å; I138-M142 VanDerWaalsContact O-CG 3.26Å; I138-M142 WeakPolarHBondContact O-CG 3.43Å; I138-M142 PolarHBondContact O-N 3.34Å; V139-M142 WeakPolarHBondContact O-CB 3.44Å; V139-M142 PolarHBondContact O-N 2.95Å; E140-M142 PolarHBondContact O-N 3.23Å; M142-H144 VanDerWaalsContact C-N 3.26Å; M142-H144 PolarHBondContact O-N 3.32Å; M142-F145 PolarHBondContact O-N 3.32Å; M142-I156 HydrophobicContact CE-CG2 3.97Å; M142-I156 HydrophobicContact CG-CG2 3.95Å; M142-I156 HydrophobicContact SD-CG2 4.35Å
143E97.1Very high96.5Very high32 Ų3274.6 Ų74.615%0.1535%0.353CS..Hα-helixtrans-58.4-36.4-179.2-170.1174.6-147.200113.1P58 G59 T116 V139 E140 A141 F145 G146P58-E143 VanDerWaalsContact CA-OE1 3.27Å; P58-E143 WeakPolarHBondContact CA-OE1 3.23Å; P58-E143 HydrophobicContact CB-CG 4.08Å; P58-E143 HydrophobicContact CG-CG 4.41Å; G59-E143 PolarHBondContact N-OE1 3.06Å; T116-E143 WeakPolarHBondContact CB-OE1 3.46Å; T116-E143 WeakPolarHBondContact CB-OE2 3.49Å; T116-E143 HydrophobicContact CG2-CB 4.02Å; T116-E143 HydrophobicContact CG2-CG 4.06Å; T116-E143 VanDerWaalsContact OG1-CD 3.31Å; T116-E143 PolarHBondContact OG1-OE1 3.04Å; V139-E143 PolarHBondContact O-N 3.26Å; E140-E143 VanDerWaalsContact O-CB 3.28Å; E140-E143 WeakPolarHBondContact O-CB 3.39Å; E140-E143 PolarHBondContact O-N 2.85Å; A141-E143 VanDerWaalsContact C-N 3.27Å; A141-E143 PolarHBondContact O-N 3.22Å; E143-F145 PolarHBondContact O-N 3.39Å; E143-F145 VanDerWaalsContact O-N 3.08Å; E143-G146 PolarHBondContact O-N 2.78Å
144H97.4Very high96.5Very high157 Ų15773.1 Ų73.173%0.72735%0.347SS*.THydrogen-bonded Turntrans-63-13.8177.4-72.1-61.4000114.3E140 A141 M142E140-H144 PolarHBondContact O-CD2 3.4Å; A141-H144 PolarHBondContact O-N 3.22Å; M142-H144 VanDerWaalsContact C-N 3.26Å; M142-H144 PolarHBondContact O-N 3.32Å
145F97.7Very high96.5Very high41 Ų4174.7 Ų74.718%0.1835%0.352CS..THydrogen-bonded Turntrans-94.31.4173.4-53.9-61.6000113.2V12 A141 M142 E143 T152 S153 K154 I156V12-F145 HydrophobicContact CB-CE2 4.48Å; V12-F145 HydrophobicContact CG1-CD2 4.33Å; V12-F145 HydrophobicContact CG1-CE1 4.33Å; V12-F145 HydrophobicContact CG1-CE2 3.99Å; V12-F145 HydrophobicContact CG1-CZ 3.99Å; V12-F145 HydrophobicContact CG2-CD2 4.2Å; V12-F145 HydrophobicContact CG2-CE2 3.74Å; V12-F145 HydrophobicContact CG2-CZ 4.38Å; A141-F145 WeakPolarHBondContact O-CD2 3.38Å; A141-F145 VanDerWaalsContact O-CE2 3.26Å; A141-F145 WeakPolarHBondContact O-CE2 3.29Å; M142-F145 PolarHBondContact O-N 3.32Å; E143-F145 PolarHBondContact O-N 3.39Å; E143-F145 VanDerWaalsContact O-N 3.08Å; F145-T152 CarbonylContact O-C 3.45Å; F145-T152 VanDerWaalsContact O-CA 3.23Å; F145-T152 WeakPolarHBondContact O-CA 3.33Å; F145-S153 PolarHBondContact O-N 2.92Å; F145-S153 PolarHBondContact O-OG 2.86Å; F145-K154 HydrophobicContact CD1-CB 4.3Å; F145-K154 HydrophobicContact CD1-CD 3.77Å; F145-K154 HydrophobicContact CD1-CG 4.01Å; F145-K154 HydrophobicContact CE1-CD 3.68Å; F145-K154 HydrophobicContact CE1-CG 4.43Å; F145-K154 HydrophobicContact CG-CB 4.43Å; F145-K154 HydrophobicContact CZ-CD 4.43Å; F145-I156 HydrophobicContact CB-CD1 4.01Å; F145-I156 HydrophobicContact CD2-CG1 4.34Å
146G97Very high96.5Very high9 Ų968.6 Ų68.69%0.09333%0.329CS..BIsolated β-bridgetrans-94.4161.1177.900000114I56 P58 E143I56-G146 WeakPolarHBondContact O-CA 3.13Å; P58-G146 WeakPolarHBondContact CG-O 3.43Å; E143-G146 PolarHBondContact O-N 2.78Å
147Y96.2Very high96.6Very high127 Ų12767 Ų6750%0.49832%0.32SS..  trans-126.6161.6174-66.8-72.6000111.3I56 N149 S150 K151I56-Y147 PolarHBondContact O-N 3.11Å; Y147-N149 WeakPolarHBondContact CB-OD1 3.29Å; Y147-N149 PolarHBondContact O-N 2.97Å; Y147-S150 WeakPolarHBondContact O-CA 3.29Å; Y147-S150 PolarHBondContact O-N 2.94Å; Y147-K151 HydrophobicContact CD2-CB 4.42Å; Y147-K151 PolarHBondContact N-O 2.9Å
148R93.8Very high96.6Very high235 Ų23563.1 Ų63.189%0.88730%0.299SS*.THydrogen-bonded Turntrans-60.9-27.9175.9-70.7-172.3176.2-174.9-0.3113.6S150R148-S150 PolarHBondContact O-N 2.97Å
149N93.9Very high96.6Very high97 Ų9764.8 Ų64.852%0.51931%0.314SS..THydrogen-bonded Turntrans-81.315.1172.170.3-0.3000113Y147 K151Y147-N149 WeakPolarHBondContact CB-OD1 3.29Å; Y147-N149 PolarHBondContact O-N 2.97Å; N149-K151 PolarHBondContact O-N 3.04Å; N149-K151 VanDerWaalsContact O-N 3.07Å; N149-K151 PolarHBondContact OD1-N 2.9Å
150S92.2Very high96.6Very high34 Ų3467 Ų6724%0.23833%0.326CS..SBendtrans67.8-1174.690.20000117.2R55 I56 Y147 R148R55-S150 WeakPolarHBondContact CA-O 3.12Å; R55-S150 VanDerWaalsContact CG-CB 3.44Å; R55-S150 WeakPolarHBondContact CG-O 3.46Å; R55-S150 PolarHBondContact NE-OG 2.83Å; I56-S150 PolarHBondContact N-O 3.24Å; Y147-S150 WeakPolarHBondContact O-CA 3.29Å; Y147-S150 PolarHBondContact O-N 2.94Å; R148-S150 PolarHBondContact O-N 2.97Å
151K94.4Very high96.7Very high138 Ų13863.1 Ų63.160%0.631%0.308SS*.  trans-70.3160.5174.2-65-175.7179.7-177.10111.2Y147 N149Y147-K151 HydrophobicContact CD2-CB 4.42Å; Y147-K151 PolarHBondContact N-O 2.9Å; N149-K151 PolarHBondContact O-N 3.04Å; N149-K151 VanDerWaalsContact O-N 3.07Å; N149-K151 PolarHBondContact OD1-N 2.9Å
152T95.7Very high96.7Very high42 Ų4262.1 Ų62.126%0.25830%0.3SS..BIsolated β-bridgetrans-108.8140.217168.70000110.8I56 F145 K154 I156I56-T152 HydrophobicContact CB-CG2 4.07Å; I56-T152 HydrophobicContact CD1-CG2 4.05Å; I56-T152 HydrophobicContact CG1-CG2 3.77Å; F145-T152 CarbonylContact O-C 3.45Å; F145-T152 VanDerWaalsContact O-CA 3.23Å; F145-T152 WeakPolarHBondContact O-CA 3.33Å; T152-K154 VanDerWaalsContact C-N 3.31Å; T152-K154 VanDerWaalsContact CB-O 3.29Å; T152-K154 WeakPolarHBondContact CB-O 3.47Å; T152-K154 PolarHBondContact OG1-O 2.89Å; T152-I156 HydrophobicContact CG2-CD1 3.99Å
153S96.9Very high96.7Very high57 Ų5765.8 Ų65.840%0.39932%0.317SS..SBendtrans-77.3-20.317668.90000112.8F145F145-S153 PolarHBondContact O-N 2.92Å; F145-S153 PolarHBondContact O-OG 2.86Å
154K96.8Very high96.5Very high88 Ų8871.4 Ų71.438%0.38334%0.342SS..SBendtrans-137.1163-178.8-64.7-167.2177.8-172.10109.5V12 D13 F145 T152 I156V12-K154 HydrophobicContact CG1-CB 3.65Å; V12-K154 HydrophobicContact CG1-CD 3.37Å; V12-K154 HydrophobicContact CG1-CG 4.14Å; D13-K154 VanDerWaalsContact OD2-CD 3.31Å; D13-K154 WeakPolarHBondContact OD2-CD 3.13Å; D13-K154 WeakPolarHBondContact OD2-CG 3.31Å; F145-K154 HydrophobicContact CD1-CB 4.3Å; F145-K154 HydrophobicContact CD1-CD 3.77Å; F145-K154 HydrophobicContact CD1-CG 4.01Å; F145-K154 HydrophobicContact CE1-CD 3.68Å; F145-K154 HydrophobicContact CE1-CG 4.43Å; F145-K154 HydrophobicContact CG-CB 4.43Å; F145-K154 HydrophobicContact CZ-CD 4.43Å; T152-K154 VanDerWaalsContact C-N 3.31Å; T152-K154 VanDerWaalsContact CB-O 3.29Å; T152-K154 WeakPolarHBondContact CB-O 3.47Å; T152-K154 PolarHBondContact OG1-O 2.89Å; K154-I156 WeakPolarHBondContact O-CD1 3.43Å
155K96.7Very high96.4Very high127 Ų12767.2 Ų67.255%0.55232%0.322SS*.  trans-87.6110.4175-171.6-179.9178.7178.60109.7V12 D13V12-K155 WeakPolarHBondContact CA-O 3.14Å; D13-K155 PolarHBondContact N-O 2.91Å; D13-K155 PolarHBondContact OD1-N 2.62Å
156I98.2Very high96.4Very high1 Ų168.5 Ų68.51%0.00533%0.33CS..EExtended strand (participates in β ladder)trans-97.4113.3178.2-55.392.6000108.7I10 T11 V12 C52 F53 I56 M142 F145 T152 K154I10-I156 HydrophobicContact CG2-CG2 3.65Å; T11-I156 CarbonylContact O-C 3.53Å; T11-I156 VanDerWaalsContact O-CA 3.31Å; T11-I156 WeakPolarHBondContact O-CA 3.18Å; V12-I156 HydrophobicContact CG2-CG1 4.31Å; C52-I156 CarbonylContact C-O 3.45Å; C52-I156 WeakPolarHBondContact CA-O 3.18Å; C52-I156 WeakPolarHBondContact CB-O 3.14Å; F53-I156 HydrophobicContact CB-CB 4.23Å; F53-I156 HydrophobicContact CB-CG2 4.32Å; F53-I156 HydrophobicContact CD2-CG2 3.97Å; F53-I156 PolarHBondContact N-O 3.3Å; I56-I156 HydrophobicContact CD1-CD1 3.69Å; I56-I156 HydrophobicContact CD1-CG1 4.21Å; M142-I156 HydrophobicContact CE-CG2 3.97Å; M142-I156 HydrophobicContact CG-CG2 3.95Å; M142-I156 HydrophobicContact SD-CG2 4.35Å; F145-I156 HydrophobicContact CB-CD1 4.01Å; F145-I156 HydrophobicContact CD2-CG1 4.34Å; T152-I156 HydrophobicContact CG2-CD1 3.99Å; K154-I156 WeakPolarHBondContact O-CD1 3.43Å
157T97.9Very high96.3Very high20 Ų2071.8 Ų71.812%0.12334%0.343CS..EExtended strand (participates in β ladder)trans-122.5141.1-170.4-51.50000111.2T11 S51 A159T11-T157 PolarHBondContact N-O 3.15Å; T11-T157 PolarHBondContact O-N 2.95Å; T11-T157 WeakPolarHBondContact OG1-CB 3.25Å; T11-T157 PolarHBondContact OG1-O 3.36Å; T11-T157 VanDerWaalsContact OG1-O 3.13Å; S51-T157 WeakPolarHBondContact O-CA 3.48Å; S51-T157 WeakPolarHBondContact O-CG2 3.34Å; T157-A159 PolarHBondContact O-N 3.07Å
158I98.4Very high96.3Very high0 Ų068.6 Ų68.60%033%0.334CS..EExtended strand (participates in β ladder)trans-78.892.8166.9-58.3173.1000106.9F8 D9 I10 G50 S51 F53 D160 C161F8-I158 HydrophobicContact CB-CG2 4.14Å; F8-I158 HydrophobicContact CD1-CD1 4.35Å; F8-I158 HydrophobicContact CD1-CG2 3.9Å; F8-I158 HydrophobicContact CD2-CD1 3.76Å; F8-I158 HydrophobicContact CD2-CG1 4.19Å; F8-I158 HydrophobicContact CE1-CD1 4.32Å; F8-I158 HydrophobicContact CE2-CD1 3.67Å; F8-I158 HydrophobicContact CG-CD1 4.12Å; F8-I158 HydrophobicContact CG-CG1 4.29Å; F8-I158 HydrophobicContact CG-CG2 4.03Å; F8-I158 HydrophobicContact CZ-CD1 3.97Å; D9-I158 CarbonylContact O-C 3.49Å; D9-I158 WeakPolarHBondContact O-CA 3.46Å; I10-I158 HydrophobicContact CD1-CG1 4.22Å; G50-I158 PolarHBondContact N-O 3.22Å; S51-I158 PolarHBondContact O-N 2.59Å; F53-I158 HydrophobicContact CD2-CG1 4.42Å; F53-I158 HydrophobicContact CE2-CD1 4.01Å; F53-I158 HydrophobicContact CE2-CG1 3.75Å; F53-I158 HydrophobicContact CZ-CD1 4.36Å; I158-D160 WeakPolarHBondContact CG2-O 3.34Å; I158-C161 HydrophobicContact CG2-CB 3.82Å
159A98Very high96.5Very high43 Ų4358.2 Ų58.236%0.35530%0.299SS..EExtended strand (participates in β ladder)trans-69.8-34.8-176.900000112.6D9 T11 K49 T157D9-A159 PolarHBondContact O-N 3.33Å; T11-A159 HydrophobicContact CG2-CB 3.49Å; T11-A159 VanDerWaalsContact CG2-CB 3.49Å; K49-A159 WeakPolarHBondContact CE-O 3.31Å; K49-A159 WeakPolarHBondContact CG-O 3.19Å; T157-A159 PolarHBondContact O-N 3.07Å
160D98.2Very high96.6Very high47 Ų4755.6 Ų55.625%0.25129%0.285SS..EExtended strand (participates in β ladder)trans-148158.9169.3-155.530.1000109.9D9 K49 I158D9-D160 HydrophobicContact CB-CB 4.15Å; D9-D160 PolarHBondContact N-O 2.84Å; K49-D160 WeakPolarHBondContact CD-OD1 3.41Å; K49-D160 WeakPolarHBondContact CE-OD1 3.39Å; K49-D160 IonicContact NZ-OD1 2.78Å; K49-D160 PolarHBondContact NZ-OD1 3.02Å; I158-D160 WeakPolarHBondContact CG2-O 3.34Å
161C98.3Very high97Very high3 Ų357.1 Ų57.12%0.0229%0.288CS..EExtended strand (participates in β ladder)trans-151.4168176.157.30000109.9F7 F8 S40 R47 K49 I158F7-C161 VanDerWaalsContact CZ-C 3.49Å; F7-C161 WeakPolarHBondContact O-CA 3.32Å; F7-C161 WeakPolarHBondContact O-CB 3.3Å; F8-C161 HydrophobicContact CD1-CB 3.46Å; F8-C161 VanDerWaalsContact CD1-CB 3.46Å; F8-C161 HydrophobicContact CE1-CB 3.81Å; S40-C161 CarbonylContact O-C 3.47Å; S40-C161 PolarHBondContact O-SG 3.43Å; R47-C161 PolarHBondContact NH2-O 2.63Å; K49-C161 PolarHBondContact N-SG 3.32Å; I158-C161 HydrophobicContact CG2-CB 3.82Å
162G97.9Very high97.2Very high7 Ų750.9 Ų50.97%0.07226%0.264CS..EExtended strand (participates in β ladder)trans167.4-175.6178.300000111.9V6 F7 S40V6-G162 CarbonylContact C-O 3.35Å; V6-G162 WeakPolarHBondContact CA-O 3.27Å; V6-G162 WeakPolarHBondContact CB-O 3.49Å; F7-G162 WeakPolarHBondContact CD1-O 3.3Å; F7-G162 VanDerWaalsContact CE1-CA 3.48Å; F7-G162 PolarHBondContact N-O 2.86Å; F7-G162 PolarHBondContact O-N 3.12Å; S40-G162 PolarHBondContact O-N 2.82Å
163Q97.1Very high97.3Very high76 Ų7651.7 Ų51.736%0.35527%0.265SS..EExtended strand (participates in β ladder)trans-98.8144.8170.4-164.4-173.3-50.200108.9V5 V6 T41V5-Q163 WeakPolarHBondContact O-CG 3.48Å; V6-Q163 HydrophobicContact CG1-CB 4.33Å; V6-Q163 HydrophobicContact CG1-CG 4.3Å; T41-Q163 HydrophobicContact CG2-CB 3.86Å
164F93.1Very high97.3Very high151 Ų15151.2 Ų51.266%0.66225%0.253SS*.  trans-70.10165.9-71.8-86.1000111.3V5 F7V5-F164 HydrophobicContact CB-CD2 3.91Å; V5-F164 HydrophobicContact CG1-CD2 3.49Å; V5-F164 VanDerWaalsContact CG1-CD2 3.49Å; V5-F164 HydrophobicContact CG1-CE2 3.73Å; V5-F164 PolarHBondContact O-N 3.08Å; F7-F164 HydrophobicContact CB-CD2 4.43Å; F7-F164 HydrophobicContact CB-CE2 3.64Å; F7-F164 HydrophobicContact CB-CZ 3.85Å; F7-F164 HydrophobicContact CD1-CD2 4.41Å; F7-F164 HydrophobicContact CD1-CE2 4.31Å; F7-F164 HydrophobicContact CD1-CZ 4.48Å; F7-F164 HydrophobicContact CG-CE2 4.44Å

Retrieved 164 of 164 residues in 95.4 ms (Link to these results)

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