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Peptidyl-prolyl cis-trans isomerase

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

AlphaFold DB , UniProt , Accession A0A077Z412, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 164 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M90.1Very high96Very high85 Ų8537.6 Ų37.642%0.41923%0.226SC..  0149.10-69.7-67.5-76.900108.5I16 L29 I153M1-I16 PolarHBondContact O-N 2.89Å; M1-L29 HydrophobicContact CB-CD1 4.41Å; M1-L29 HydrophobicContact CG-CD1 4.38Å; M1-I153 HydrophobicContact CE-CG2 3.75Å
2S95.1Very high96.2Very high0 Ų035 Ų350%021%0.21CC..EExtended strand (participates in β ladder)trans-129.9157.3167.662.60000112.1L14 H154 P157S2-L14 CarbonylContact C-O 3.59Å; S2-L14 WeakPolarHBondContact CA-O 3.16Å; S2-L14 WeakPolarHBondContact CB-O 3.39Å; S2-H154 PolarHBondContact N-O 3.28Å; S2-H154 WeakPolarHBondContact O-CB 3.49Å; S2-H154 PolarHBondContact O-N 3.12Å; S2-H154 WeakPolarHBondContact OG-CB 3.41Å; S2-P157 VanDerWaalsContact OG-CA 3.31Å; S2-P157 WeakPolarHBondContact OG-CA 3.34Å
3V97.5Very high96.3Very high0 Ų033.7 Ų33.70%020%0.2CC..EExtended strand (participates in β ladder)trans-132137.6179.5173.40000108.7L5 K13 L14 I16 F28 L29 V151 T152 I153V3-L5 HydrophobicContact CG1-CD2 4.07Å; V3-K13 CarbonylContact O-C 3.54Å; V3-K13 WeakPolarHBondContact O-CA 3.28Å; V3-L14 PolarHBondContact N-O 3Å; V3-L14 PolarHBondContact O-N 2.63Å; V3-I16 HydrophobicContact CG2-CG1 4.19Å; V3-F28 HydrophobicContact CB-CE1 4.26Å; V3-F28 HydrophobicContact CG1-CE1 4.31Å; V3-F28 HydrophobicContact CG2-CE1 4.1Å; V3-L29 HydrophobicContact CG2-CD2 3.58Å; V3-V151 HydrophobicContact CG1-CG1 3.11Å; V3-T152 CarbonylContact C-O 3.59Å; V3-T152 WeakPolarHBondContact CA-O 3.38Å; V3-I153 HydrophobicContact CG2-CG1 4.29Å
4T98.1Very high96.5Very high10 Ų1031.3 Ų31.36%0.06119%0.186CC..EExtended strand (participates in β ladder)trans-107.3120.2171.7-57.80000109.5N11 L12 V151 T152 H154T4-N11 HydrophobicContact CG2-CB 3.7Å; T4-L12 CarbonylContact C-O 3.48Å; T4-L12 WeakPolarHBondContact CA-O 3.36Å; T4-V151 WeakPolarHBondContact O-CA 3.44Å; T4-T152 PolarHBondContact N-O 3.11Å; T4-T152 PolarHBondContact O-N 3.37Å; T4-H154 PolarHBondContact OG1-NE2 3.05Å
5L98.5Very high96.5Very high4 Ų433.7 Ų33.72%0.02119%0.194CC..EExtended strand (participates in β ladder)trans-86.6118.9169.1-48.6-178.5000108.1V3 N11 L12 L14 F101 I148 V151V3-L5 HydrophobicContact CG1-CD2 4.07Å; L5-N11 WeakPolarHBondContact O-CA 3.18Å; L5-L12 HydrophobicContact CB-CB 4.31Å; L5-L12 PolarHBondContact N-O 3.06Å; L5-L12 PolarHBondContact O-N 3.15Å; L5-L14 HydrophobicContact CD1-CD1 3.91Å; L5-L14 HydrophobicContact CG-CD1 4.16Å; L5-F101 HydrophobicContact CD1-CE2 4.18Å; L5-F101 HydrophobicContact CD1-CZ 3.96Å; L5-I148 HydrophobicContact CB-CG2 4.43Å; L5-I148 HydrophobicContact CD1-CD1 4.26Å; L5-I148 HydrophobicContact CD2-CD1 4.49Å; L5-V151 HydrophobicContact CD2-CG1 4.08Å; L5-V151 HydrophobicContact CD2-CG2 3.76Å
6H98.3Very high96.6Very high41 Ų4131.8 Ų31.819%0.1918%0.183CC..EExtended strand (participates in β ladder)trans-90.3125.1177-60.9-72.8000109.4N11 I148 N149 C150 T152H6-N11 PolarHBondContact ND1-OD1 3.14Å; H6-I148 CarbonylContact O-C 3.49Å; H6-N149 WeakPolarHBondContact O-CB 3.43Å; H6-N149 PolarHBondContact O-N 3.47Å; H6-C150 VanDerWaalsContact CD2-SG 3.5Å; H6-C150 PolarHBondContact N-O 2.67Å; H6-T152 PolarHBondContact NE2-OG1 2.83Å
7T97.1Very high96.7Very high12 Ų1231.4 Ų31.47%0.07418%0.179CC..EExtended strand (participates in β ladder)trans-129.9166.7178.379.70000110.2F9 G10T7-F9 PolarHBondContact O-N 3.21Å; T7-F9 PolarHBondContact OG1-N 3.39Å; T7-G10 WeakPolarHBondContact CB-O 3.02Å; T7-G10 PolarHBondContact N-O 2.88Å; T7-G10 PolarHBondContact O-N 3.24Å; T7-G10 VanDerWaalsContact O-N 3.11Å; T7-G10 PolarHBondContact OG1-N 3.17Å; T7-G10 PolarHBondContact OG1-O 3.47Å
8A92.8Very high96.6Very high86 Ų8631.9 Ų31.971%0.71118%0.184SC*.THydrogen-bonded Turntrans-63.4-19.5173.600000113.8
9F93.3Very high96.6Very high70 Ų7040.2 Ų40.231%0.30722%0.221SC..THydrogen-bonded Turntrans-89.1-4.2177-69.3-90.6000113T7 T127 Q130 L131 V134 I146T7-F9 PolarHBondContact O-N 3.21Å; T7-F9 PolarHBondContact OG1-N 3.39Å; F9-T127 HydrophobicContact CB-CG2 3.93Å; F9-Q130 HydrophobicContact CD1-CB 3.81Å; F9-Q130 PolarHBondContact O-OE1 2.85Å; F9-L131 HydrophobicContact CD2-CD2 3.73Å; F9-L131 HydrophobicContact CE2-CD2 4.23Å; F9-L131 HydrophobicContact CG-CD2 4.16Å; F9-V134 HydrophobicContact CE1-CG2 3.99Å; F9-V134 HydrophobicContact CE2-CG2 4.28Å; F9-V134 HydrophobicContact CZ-CG2 3.65Å; F9-I146 HydrophobicContact CD2-CD1 4.24Å; F9-I146 HydrophobicContact CD2-CG2 4Å; F9-I146 HydrophobicContact CE2-CB 4.48Å; F9-I146 HydrophobicContact CE2-CD1 3.36Å; F9-I146 HydrophobicContact CE2-CG1 3.75Å; F9-I146 HydrophobicContact CE2-CG2 3.93Å; F9-I146 HydrophobicContact CZ-CD1 3.85Å; F9-I146 HydrophobicContact CZ-CG1 4.49Å
10G97Very high96.6Very high28 Ų2841.8 Ų41.829%0.28922%0.224SC..EExtended strand (participates in β ladder)trans120.1-168.5-172.700000112.7T7T7-G10 WeakPolarHBondContact CB-O 3.02Å; T7-G10 PolarHBondContact N-O 2.88Å; T7-G10 PolarHBondContact O-N 3.24Å; T7-G10 VanDerWaalsContact O-N 3.11Å; T7-G10 PolarHBondContact OG1-N 3.17Å; T7-G10 PolarHBondContact OG1-O 3.47Å
11N98.1Very high96.6Very high78 Ų7839.8 Ų39.842%0.41721%0.213SC..EExtended strand (participates in β ladder)trans-94147.4-174.8-66.5-19.7000111.1T4 L5 H6 G124 T127T4-N11 HydrophobicContact CG2-CB 3.7Å; L5-N11 WeakPolarHBondContact O-CA 3.18Å; H6-N11 PolarHBondContact ND1-OD1 3.14Å; N11-G124 VanDerWaalsContact O-CA 3.3Å; N11-G124 WeakPolarHBondContact O-CA 3.18Å; N11-T127 PolarHBondContact N-OG1 2.91Å; N11-T127 WeakPolarHBondContact O-CB 3.42Å; N11-T127 PolarHBondContact O-OG1 2.82Å
12L98.2Very high97Very high6 Ų639 Ų393%0.03121%0.214CC..EExtended strand (participates in β ladder)trans-121.6109.6165-70170000108.7T4 L5 I103 G124 T127 L128 L131T4-L12 CarbonylContact C-O 3.48Å; T4-L12 WeakPolarHBondContact CA-O 3.36Å; L5-L12 HydrophobicContact CB-CB 4.31Å; L5-L12 PolarHBondContact N-O 3.06Å; L5-L12 PolarHBondContact O-N 3.15Å; L12-I103 HydrophobicContact CD1-CD1 4.09Å; L12-G124 VanDerWaalsContact CD2-O 3.25Å; L12-G124 WeakPolarHBondContact CD2-O 3.3Å; L12-T127 HydrophobicContact CD2-CG2 4.16Å; L12-T127 HydrophobicContact CG-CG2 3.95Å; L12-L128 HydrophobicContact CD2-CB 3.84Å; L12-L128 HydrophobicContact CD2-CD1 4.4Å; L12-L131 HydrophobicContact CD1-CD1 3.9Å
13K98Very high97.1Very high18 Ų1844.7 Ų44.78%0.07824%0.239CC..EExtended strand (participates in β ladder)trans-93.2125177.1-163.8174.7-176.3173.70109.4V3 V121 I122 D123 P157V3-K13 CarbonylContact O-C 3.54Å; V3-K13 WeakPolarHBondContact O-CA 3.28Å; K13-V121 CarbonylContact O-C 3.48Å; K13-V121 WeakPolarHBondContact O-CA 3.22Å; K13-I122 HydrophobicContact CB-CG1 4.14Å; K13-I122 HydrophobicContact CD-CD1 4.16Å; K13-I122 HydrophobicContact CD-CG1 4.35Å; K13-I122 HydrophobicContact CG-CD1 4.02Å; K13-I122 HydrophobicContact CG-CG1 3.95Å; K13-I122 WeakPolarHBondContact O-CG1 3.2Å; K13-I122 PolarHBondContact O-N 3.39Å; K13-D123 HydrophobicContact CB-CB 3.88Å; K13-D123 HydrophobicContact CD-CB 4.38Å; K13-D123 PolarHBondContact N-O 2.99Å; K13-D123 PolarHBondContact O-N 2.97Å; K13-P157 WeakPolarHBondContact CE-O 3.36Å; K13-P157 PolarHBondContact NZ-O 2.84Å
14L98.5Very high97.2Very high0 Ų044.7 Ų44.70%024%0.239CC..EExtended strand (participates in β ladder)trans-113130.8-176.4-47.8-176000109.9S2 V3 L5 I16 F28 V87 I103 K120 V121S2-L14 CarbonylContact C-O 3.59Å; S2-L14 WeakPolarHBondContact CA-O 3.16Å; S2-L14 WeakPolarHBondContact CB-O 3.39Å; V3-L14 PolarHBondContact N-O 3Å; V3-L14 PolarHBondContact O-N 2.63Å; L5-L14 HydrophobicContact CD1-CD1 3.91Å; L5-L14 HydrophobicContact CG-CD1 4.16Å; L14-I16 HydrophobicContact CB-CD1 4.04Å; L14-F28 HydrophobicContact CD1-CZ 4.28Å; L14-V87 HydrophobicContact CD1-CG1 4.43Å; L14-V87 HydrophobicContact CD1-CG2 4.11Å; L14-V87 HydrophobicContact CD2-CG2 3.92Å; L14-V87 HydrophobicContact CG-CG2 4.44Å; L14-I103 HydrophobicContact CD2-CD1 4.33Å; L14-K120 CarbonylContact C-O 3.44Å; L14-K120 VanDerWaalsContact CA-O 3.26Å; L14-K120 WeakPolarHBondContact CA-O 3.23Å; L14-V121 HydrophobicContact CD2-CB 4.26Å; L14-V121 HydrophobicContact CD2-CG2 3.56Å
15E97.5Very high97.2Very high67 Ų6744.3 Ų44.331%0.31324%0.237SC..EExtended strand (participates in β ladder)trans-80.8132.4159.6-177.9-176.4171.200108.9F17 G119 K120 I122E15-F17 HydrophobicContact CG-CD1 4.32Å; E15-F17 HydrophobicContact CG-CE1 4.19Å; E15-G119 CarbonylContact O-C 3.58Å; E15-G119 WeakPolarHBondContact O-CA 3.33Å; E15-K120 HydrophobicContact CB-CG 4.24Å; E15-K120 PolarHBondContact N-O 3.14Å; E15-K120 PolarHBondContact O-N 3.37Å; E15-K120 WeakPolarHBondContact OE2-CE 3.33Å; E15-K120 IonicContact OE2-NZ 3.27Å; E15-K120 PolarHBondContact OE2-NZ 3.38Å; E15-I122 HydrophobicContact CB-CD1 4.25Å; E15-I122 HydrophobicContact CB-CG2 3.58Å
16I97.8Very high97.2Very high4 Ų449.3 Ų49.32%0.02126%0.26CS..EExtended strand (participates in β ladder)trans-107.9126.6179-51.8-56.3000109.5M1 V3 L14 C18 S25 F28 L29 F118M1-I16 PolarHBondContact O-N 2.89Å; V3-I16 HydrophobicContact CG2-CG1 4.19Å; L14-I16 HydrophobicContact CB-CD1 4.04Å; I16-C18 VanDerWaalsContact C-N 3.27Å; I16-C18 PolarHBondContact O-N 2.93Å; I16-S25 WeakPolarHBondContact CG2-OG 3.27Å; I16-F28 HydrophobicContact CD1-CD1 3.87Å; I16-F28 HydrophobicContact CD1-CE1 3.6Å; I16-F28 HydrophobicContact CD1-CZ 4.45Å; I16-F28 HydrophobicContact CG1-CD1 4.3Å; I16-F28 HydrophobicContact CG1-CE1 4.22Å; I16-L29 HydrophobicContact CG1-CD2 4.37Å; I16-F118 HydrophobicContact CD1-CD2 4.45Å; I16-F118 HydrophobicContact CD1-CE2 4.24Å; I16-F118 HydrophobicContact CG2-CD2 4.39Å
17F97.5Very high97.2Very high24 Ų2447.4 Ų47.411%0.10525%0.251CS..  trans-83.661.2-174.1-54.9-32.4000112.5E15 E19 R20 C21 L79 I117 F118 K120E15-F17 HydrophobicContact CG-CD1 4.32Å; E15-F17 HydrophobicContact CG-CE1 4.19Å; F17-E19 VanDerWaalsContact C-N 3.27Å; F17-E19 PolarHBondContact O-N 3.06Å; F17-E19 VanDerWaalsContact O-N 3.13Å; F17-R20 HydrophobicContact CB-CB 4.09Å; F17-R20 PolarHBondContact O-N 3.08Å; F17-C21 PolarHBondContact O-N 3.35Å; F17-L79 HydrophobicContact CD2-CD1 4.34Å; F17-L79 HydrophobicContact CD2-CD2 3.83Å; F17-L79 HydrophobicContact CE2-CD2 3.66Å; F17-I117 HydrophobicContact CD2-CG2 4.47Å; F17-I117 HydrophobicContact CE2-CG2 4.06Å; F17-F118 PolarHBondContact N-O 2.82Å; F17-K120 HydrophobicContact CE1-CD 4.21Å; F17-K120 HydrophobicContact CE1-CG 4Å; F17-K120 HydrophobicContact CZ-CB 4.01Å; F17-K120 HydrophobicContact CZ-CD 3.94Å; F17-K120 HydrophobicContact CZ-CG 3.74Å
18C95.8Very high97.3Very high42 Ų4246.8 Ų46.828%0.28425%0.248SC..THydrogen-bonded Turntrans-52.9-37.7-173.4-59.50000114.5I16 P22 S25I16-C18 VanDerWaalsContact C-N 3.27Å; I16-C18 PolarHBondContact O-N 2.93Å; C18-P22 WeakPolarHBondContact O-CA 3.48Å; C18-S25 WeakPolarHBondContact CA-OG 3.28Å
19E95.9Very high97.5Very high188 Ų18844.1 Ų44.188%0.87922%0.221SC*.THydrogen-bonded Turntrans-77.1-30.3179.9-63.8-177.7178.400112.9F17F17-E19 VanDerWaalsContact C-N 3.27Å; F17-E19 PolarHBondContact O-N 3.06Å; F17-E19 VanDerWaalsContact O-N 3.13Å
20R96.9Very high97.8Very high72 Ų7242.6 Ų42.627%0.27222%0.222SC..THydrogen-bonded Turntrans-85.3-34.8-177.2-62.5170.381.1-177.56.1111.2F17 R76 D78 L79F17-R20 HydrophobicContact CB-CB 4.09Å; F17-R20 PolarHBondContact O-N 3.08Å; R20-R76 WeakPolarHBondContact O-CD 3.36Å; R20-R76 PolarHBondContact O-NH1 3.43Å; R20-D78 IonicContact CZ-OD2 3.92Å; R20-D78 IonicContact NE-OD2 3.34Å; R20-D78 PolarHBondContact NE-OD2 3.36Å; R20-D78 VanDerWaalsContact NH2-C 3.31Å; R20-D78 VanDerWaalsContact NH2-CG 3.28Å; R20-D78 PolarHBondContact NH2-O 2.91Å; R20-D78 IonicContact NH2-OD2 3.51Å; R20-D78 PolarHBondContact NH2-OD2 2.7Å; R20-L79 HydrophobicContact CB-CD1 4.47Å; R20-L79 VanDerWaalsContact CZ-CG 3.42Å
21C97.3Very high97.8Very high0 Ų041.6 Ų41.60%021%0.209CC..SBendtrans-13366.3-177.1-56.60000109.9F17 K23 T24 S25 E74 I117 F118F17-C21 PolarHBondContact O-N 3.35Å; C21-K23 PolarHBondContact O-N 2.93Å; C21-T24 PolarHBondContact O-N 3.25Å; C21-S25 WeakPolarHBondContact O-CB 3.23Å; C21-S25 PolarHBondContact O-N 2.83Å; C21-S25 PolarHBondContact O-OG 2.75Å; C21-E74 WeakPolarHBondContact CA-OE2 3.29Å; C21-E74 HydrophobicContact CB-CB 4.34Å; C21-E74 WeakPolarHBondContact CB-OE2 3.29Å; C21-I117 PolarHBondContact SG-O 2.77Å; C21-F118 HydrophobicContact CB-CB 4.04Å
22P97.9Very high97.8Very high69 Ų6938.1 Ų38.145%0.44819%0.192SC..Hα-helixtrans-60.4-43.8-171.122.5-34000113.3C18 S25 E26 E74C18-P22 WeakPolarHBondContact O-CA 3.48Å; P22-S25 PolarHBondContact O-N 2.95Å; P22-E26 VanDerWaalsContact O-CB 3.29Å; P22-E26 WeakPolarHBondContact O-CB 3.37Å; P22-E26 PolarHBondContact O-N 3.44Å; P22-E74 WeakPolarHBondContact CD-OE1 3.38Å; P22-E74 WeakPolarHBondContact CG-OE1 3.4Å
23K98.1Very high97.8Very high120 Ų12041.4 Ų41.452%0.52222%0.22SC..Hα-helixtrans-69.9-43.2-179.6-75.7-170.1175.4-1770111.8C21 S25 E26 N27 W67 E74C21-K23 PolarHBondContact O-N 2.93Å; K23-S25 VanDerWaalsContact C-N 3.29Å; K23-S25 PolarHBondContact O-N 3.5Å; K23-E26 PolarHBondContact O-N 3.05Å; K23-N27 WeakPolarHBondContact O-CB 3.39Å; K23-N27 PolarHBondContact O-N 2.56Å; K23-W67 HydrophobicContact CB-CH2 4.29Å; K23-W67 WeakPolarHBondContact O-CH2 3.49Å; K23-E74 PolarHBondContact N-OE1 2.69Å; K23-E74 PolarHBondContact N-OE2 2.99Å
24T98.7Very high97.8Very high0 Ų044.7 Ų44.70%024%0.244CC..Hα-helixtrans-64-40.8178.5-510000110.7C21 N27 F28 F71 E74 M89 T116 F118C21-T24 PolarHBondContact O-N 3.25Å; T24-N27 PolarHBondContact O-N 3.19Å; T24-F28 WeakPolarHBondContact O-CB 3.38Å; T24-F28 PolarHBondContact O-N 3.2Å; T24-F71 HydrophobicContact CG2-CE2 4.31Å; T24-F71 HydrophobicContact CG2-CZ 4.27Å; T24-E74 VanDerWaalsContact CB-OE2 3.27Å; T24-E74 WeakPolarHBondContact CB-OE2 3.27Å; T24-E74 PolarHBondContact N-OE2 3.34Å; T24-E74 PolarHBondContact OG1-OE2 3.39Å; T24-M89 HydrophobicContact CG2-CG 3.51Å; T24-M89 HydrophobicContact CG2-SD 3.65Å; T24-T116 HydrophobicContact CG2-CG2 4.18Å; T24-T116 WeakPolarHBondContact OG1-CG2 3.37Å; T24-F118 HydrophobicContact CG2-CB 3.58Å; T24-F118 HydrophobicContact CG2-CD1 3.73Å; T24-F118 HydrophobicContact CG2-CD2 4.21Å; T24-F118 HydrophobicContact CG2-CE1 4.47Å; T24-F118 HydrophobicContact CG2-CG 3.57Å
25S98.2Very high97.7Very high2 Ų245.9 Ų45.91%0.01426%0.257CS..Hα-helixtrans-68.2-42.4177.7-58.20000112.1I16 C18 C21 P22 K23 F28 L29I16-S25 WeakPolarHBondContact CG2-OG 3.27Å; C18-S25 WeakPolarHBondContact CA-OG 3.28Å; C21-S25 WeakPolarHBondContact O-CB 3.23Å; C21-S25 PolarHBondContact O-N 2.83Å; C21-S25 PolarHBondContact O-OG 2.75Å; P22-S25 PolarHBondContact O-N 2.95Å; K23-S25 VanDerWaalsContact C-N 3.29Å; K23-S25 PolarHBondContact O-N 3.5Å; S25-F28 PolarHBondContact O-N 3.39Å; S25-L29 VanDerWaalsContact O-CB 3.26Å; S25-L29 WeakPolarHBondContact O-CB 3.47Å; S25-L29 WeakPolarHBondContact O-CG 3.48Å; S25-L29 PolarHBondContact O-N 3.16Å
26E98.2Very high97.8Very high109 Ų10945.3 Ų45.351%0.50925%0.252SS..Hα-helixtrans-57.6-51.3173.7-179.2-177.7-170.300110.6P22 K23 F28 L29 A30 I66P22-E26 VanDerWaalsContact O-CB 3.29Å; P22-E26 WeakPolarHBondContact O-CB 3.37Å; P22-E26 PolarHBondContact O-N 3.44Å; K23-E26 PolarHBondContact O-N 3.05Å; E26-F28 PolarHBondContact O-N 3.47Å; E26-L29 PolarHBondContact O-N 3.01Å; E26-A30 VanDerWaalsContact O-CB 3.23Å; E26-A30 WeakPolarHBondContact O-CB 3.37Å; E26-A30 PolarHBondContact O-N 3.24Å; E26-I66 HydrophobicContact CG-CD1 4.17Å
27N98.7Very high97.8Very high0 Ų045.1 Ų45.10%025%0.251CS..Hα-helixtrans-56.6-52.3176.5176.767.4000111.6K23 T24 L29 A30 L31 S65 I66 W67 F71 G98K23-N27 WeakPolarHBondContact O-CB 3.39Å; K23-N27 PolarHBondContact O-N 2.56Å; T24-N27 PolarHBondContact O-N 3.19Å; N27-L29 PolarHBondContact O-N 2.9Å; N27-A30 PolarHBondContact O-N 2.77Å; N27-L31 WeakPolarHBondContact O-CB 3.45Å; N27-L31 WeakPolarHBondContact O-CG 3.3Å; N27-L31 PolarHBondContact O-N 3.02Å; N27-S65 WeakPolarHBondContact OD1-CA 3.38Å; N27-S65 WeakPolarHBondContact OD1-CB 3.31Å; N27-I66 HydrophobicContact CB-CG1 4.48Å; N27-I66 PolarHBondContact OD1-N 3.25Å; N27-W67 HydrophobicContact CB-CH2 3.91Å; N27-W67 HydrophobicContact CB-CZ3 3.79Å; N27-F71 HydrophobicContact CB-CE1 4.18Å; N27-F71 HydrophobicContact CB-CZ 4.17Å; N27-F71 WeakPolarHBondContact ND2-CE1 3.18Å; N27-G98 PolarHBondContact ND2-O 2.91Å
28F98.7Very high97.9Very high0 Ų046.9 Ų46.90%026%0.262CS..Hα-helixtrans-61.2-48.5-178.1-179.6-97.9000112.1V3 L14 I16 T24 S25 E26 A30 L31 C32 Y37 F101 F118V3-F28 HydrophobicContact CB-CE1 4.26Å; V3-F28 HydrophobicContact CG1-CE1 4.31Å; V3-F28 HydrophobicContact CG2-CE1 4.1Å; L14-F28 HydrophobicContact CD1-CZ 4.28Å; I16-F28 HydrophobicContact CD1-CD1 3.87Å; I16-F28 HydrophobicContact CD1-CE1 3.6Å; I16-F28 HydrophobicContact CD1-CZ 4.45Å; I16-F28 HydrophobicContact CG1-CD1 4.3Å; I16-F28 HydrophobicContact CG1-CE1 4.22Å; T24-F28 WeakPolarHBondContact O-CB 3.38Å; T24-F28 PolarHBondContact O-N 3.2Å; S25-F28 PolarHBondContact O-N 3.39Å; E26-F28 PolarHBondContact O-N 3.47Å; F28-A30 PolarHBondContact O-N 3.11Å; F28-L31 PolarHBondContact O-N 3.18Å; F28-C32 VanDerWaalsContact CE1-SG 3.53Å; F28-C32 PolarHBondContact O-N 2.75Å; F28-C32 PolarHBondContact O-SG 2.96Å; F28-Y37 AromaticContact CD2-CE2 3.76Å; F28-Y37 HydrophobicContact CD2-CE2 3.76Å; F28-Y37 HydrophobicContact CE2-CD2 4.48Å; F28-Y37 AromaticContact CE2-CE2 3.78Å; F28-Y37 HydrophobicContact CE2-CE2 3.78Å; F28-F101 HydrophobicContact CD2-CD1 4.4Å; F28-F101 AromaticContact CE2-CD1 3.94Å; F28-F101 HydrophobicContact CE2-CD1 3.94Å; F28-F101 AromaticContact CE2-CE1 3.7Å; F28-F101 HydrophobicContact CE2-CE1 3.7Å; F28-F101 HydrophobicContact CE2-CE2 4.5Å; F28-F101 HydrophobicContact CE2-CG 4.45Å; F28-F101 AromaticContact CE2-CZ 3.99Å; F28-F101 HydrophobicContact CE2-CZ 3.99Å; F28-F118 HydrophobicContact CB-CD2 4.35Å; F28-F118 HydrophobicContact CB-CE2 3.82Å; F28-F118 HydrophobicContact CB-CZ 4.47Å; F28-F118 AromaticContact CD1-CE2 3.85Å; F28-F118 HydrophobicContact CD1-CE2 3.85Å; F28-F118 AromaticContact CD2-CE2 3.52Å; F28-F118 HydrophobicContact CD2-CE2 3.52Å; F28-F118 AromaticContact CD2-CZ 3.62Å; F28-F118 HydrophobicContact CD2-CZ 3.62Å; F28-F118 HydrophobicContact CE1-CE2 4.29Å; F28-F118 HydrophobicContact CE2-CE2 4Å; F28-F118 AromaticContact CE2-CZ 3.98Å; F28-F118 HydrophobicContact CE2-CZ 3.98Å; F28-F118 HydrophobicContact CG-CD2 4.35Å; F28-F118 AromaticContact CG-CE2 3.44Å; F28-F118 HydrophobicContact CG-CE2 3.44Å; F28-F118 VanDerWaalsContact CG-CE2 3.44Å; F28-F118 HydrophobicContact CG-CZ 4.04Å; F28-F118 HydrophobicContact CZ-CE2 4.36Å
29L98.1Very high98Very high29 Ų2949.7 Ų49.715%0.15227%0.274CS..Hα-helixtrans-67.1-37.8-177.4-69.7170.1000112.4M1 V3 I16 S25 E26 N27 C32 A33M1-L29 HydrophobicContact CB-CD1 4.41Å; M1-L29 HydrophobicContact CG-CD1 4.38Å; V3-L29 HydrophobicContact CG2-CD2 3.58Å; I16-L29 HydrophobicContact CG1-CD2 4.37Å; S25-L29 VanDerWaalsContact O-CB 3.26Å; S25-L29 WeakPolarHBondContact O-CB 3.47Å; S25-L29 WeakPolarHBondContact O-CG 3.48Å; S25-L29 PolarHBondContact O-N 3.16Å; E26-L29 PolarHBondContact O-N 3.01Å; N27-L29 PolarHBondContact O-N 2.9Å; L29-C32 WeakPolarHBondContact O-CB 3.28Å; L29-C32 PolarHBondContact O-N 3.1Å; L29-A33 WeakPolarHBondContact O-CB 3.33Å; L29-A33 PolarHBondContact O-N 3.41Å
30A98.2Very high98.1Very high39 Ų3940.9 Ų40.932%0.32223%0.233SC..Hα-helixtrans-69.7-35.7176.300000112.3E26 N27 F28 A33 S34 I66E26-A30 VanDerWaalsContact O-CB 3.23Å; E26-A30 WeakPolarHBondContact O-CB 3.37Å; E26-A30 PolarHBondContact O-N 3.24Å; N27-A30 PolarHBondContact O-N 2.77Å; F28-A30 PolarHBondContact O-N 3.11Å; A30-A33 PolarHBondContact O-N 3.44Å; A30-S34 PolarHBondContact O-N 2.61Å; A30-S34 VanDerWaalsContact O-N 3.08Å; A30-S34 PolarHBondContact O-OG 3.46Å; A30-I66 HydrophobicContact CB-CD1 4.03Å; A30-I66 HydrophobicContact CB-CG2 3.72Å
31L98.6Very high98.1Very high6 Ų638.2 Ų38.23%0.03122%0.224CC..Hα-helixtrans-65.3-42.1170.6-67.6171.6000111.3N27 F28 A33 S34 Y36 Y37 I66N27-L31 WeakPolarHBondContact O-CB 3.45Å; N27-L31 WeakPolarHBondContact O-CG 3.3Å; N27-L31 PolarHBondContact O-N 3.02Å; F28-L31 PolarHBondContact O-N 3.18Å; L31-A33 PolarHBondContact O-N 3.33Å; L31-S34 PolarHBondContact O-N 2.93Å; L31-S34 PolarHBondContact O-OG 3.34Å; L31-S34 VanDerWaalsContact O-OG 3.06Å; L31-Y36 HydrophobicContact CB-CD1 4.16Å; L31-Y36 HydrophobicContact CB-CG 4.22Å; L31-Y36 HydrophobicContact CD1-CD1 4.37Å; L31-Y36 HydrophobicContact CD1-CE1 4.46Å; L31-Y36 HydrophobicContact CD2-CD1 3.76Å; L31-Y36 HydrophobicContact CD2-CD2 3.62Å; L31-Y36 HydrophobicContact CD2-CE1 4.12Å; L31-Y36 HydrophobicContact CD2-CE2 3.98Å; L31-Y36 HydrophobicContact CD2-CG 3.49Å; L31-Y36 VanDerWaalsContact CD2-CG 3.49Å; L31-Y36 HydrophobicContact CG-CD1 4.3Å; L31-Y36 HydrophobicContact CG-CG 4.35Å; L31-Y36 WeakPolarHBondContact O-CB 3.4Å; L31-Y36 PolarHBondContact O-N 2.88Å; L31-Y37 HydrophobicContact CB-CD2 4.15Å; L31-Y37 HydrophobicContact CB-CE2 3.52Å; L31-Y37 HydrophobicContact CD1-CE2 4.43Å; L31-Y37 VanDerWaalsContact CD1-OH 3.28Å; L31-Y37 WeakPolarHBondContact CD1-OH 3.25Å; L31-I66 HydrophobicContact CD2-CG2 3.71Å; L31-I66 HydrophobicContact CG-CG2 3.68Å
32C98.3Very high98.2Very high6 Ų638.8 Ų38.84%0.04123%0.227CC..Hα-helixtrans-57.9-47.2171.6-66.60000111.7F28 L29 S34 G35 Y37 V151 I153F28-C32 VanDerWaalsContact CE1-SG 3.53Å; F28-C32 PolarHBondContact O-N 2.75Å; F28-C32 PolarHBondContact O-SG 2.96Å; L29-C32 WeakPolarHBondContact O-CB 3.28Å; L29-C32 PolarHBondContact O-N 3.1Å; C32-S34 VanDerWaalsContact C-N 3.27Å; C32-S34 PolarHBondContact O-N 3.21Å; C32-G35 PolarHBondContact O-N 3.03Å; C32-Y37 HydrophobicContact CB-CD2 4.5Å; C32-Y37 VanDerWaalsContact SG-CD2 3.56Å; C32-V151 HydrophobicContact CB-CG1 3.82Å; C32-I153 HydrophobicContact CB-CD1 3.84Å; C32-I153 HydrophobicContact CB-CG1 4.05Å
33A97.2Very high98.2Very high75 Ų7536 Ų3662%0.6221%0.208SC*.Hα-helixtrans-67.9-26.4-175.100000113.5L29 A30 L31 G35 I153L29-A33 WeakPolarHBondContact O-CB 3.33Å; L29-A33 PolarHBondContact O-N 3.41Å; A30-A33 PolarHBondContact O-N 3.44Å; L31-A33 PolarHBondContact O-N 3.33Å; A33-G35 VanDerWaalsContact C-N 3.32Å; A33-I153 HydrophobicContact CB-CD1 3.71Å
34S97.5Very high98.2Very high86 Ų8635.3 Ų35.360%0.60120%0.202SC*.THydrogen-bonded Turntrans-871177.954.10000113.9A30 L31 C32 Y36A30-S34 PolarHBondContact O-N 2.61Å; A30-S34 VanDerWaalsContact O-N 3.08Å; A30-S34 PolarHBondContact O-OG 3.46Å; L31-S34 PolarHBondContact O-N 2.93Å; L31-S34 PolarHBondContact O-OG 3.34Å; L31-S34 VanDerWaalsContact O-OG 3.06Å; C32-S34 VanDerWaalsContact C-N 3.27Å; C32-S34 PolarHBondContact O-N 3.21Å; S34-Y36 PolarHBondContact O-N 3.37Å
35G97.8Very high98.2Very high25 Ų2535.3 Ų35.326%0.25820%0.202SC..THydrogen-bonded Turntrans70.914.9-173.900000113.2C32 A33 Y37 D38C32-G35 PolarHBondContact O-N 3.03Å; A33-G35 VanDerWaalsContact C-N 3.32Å; G35-Y37 PolarHBondContact O-N 2.89Å; G35-D38 VanDerWaalsContact O-CB 3.28Å; G35-D38 WeakPolarHBondContact O-CB 3.4Å; G35-D38 PolarHBondContact O-N 3.48Å
36Y98.5Very high98.2Very high56 Ų5636.4 Ų36.422%0.2221%0.207CC..THydrogen-bonded Turntrans-61.2-32.5-176.2-176.4-84.8000112.6L31 S34 D38 C40 P56 G63 T64 S99L31-Y36 HydrophobicContact CB-CD1 4.16Å; L31-Y36 HydrophobicContact CB-CG 4.22Å; L31-Y36 HydrophobicContact CD1-CD1 4.37Å; L31-Y36 HydrophobicContact CD1-CE1 4.46Å; L31-Y36 HydrophobicContact CD2-CD1 3.76Å; L31-Y36 HydrophobicContact CD2-CD2 3.62Å; L31-Y36 HydrophobicContact CD2-CE1 4.12Å; L31-Y36 HydrophobicContact CD2-CE2 3.98Å; L31-Y36 HydrophobicContact CD2-CG 3.49Å; L31-Y36 VanDerWaalsContact CD2-CG 3.49Å; L31-Y36 HydrophobicContact CG-CD1 4.3Å; L31-Y36 HydrophobicContact CG-CG 4.35Å; L31-Y36 WeakPolarHBondContact O-CB 3.4Å; L31-Y36 PolarHBondContact O-N 2.88Å; S34-Y36 PolarHBondContact O-N 3.37Å; Y36-D38 VanDerWaalsContact C-N 3.35Å; Y36-C40 PolarHBondContact O-SG 2.87Å; Y36-P56 HydrophobicContact CD1-CG 3.88Å; Y36-P56 HydrophobicContact CD2-CG 4.41Å; Y36-P56 HydrophobicContact CE1-CG 3.28Å; Y36-P56 HydrophobicContact CE2-CG 3.91Å; Y36-P56 HydrophobicContact CG-CG 4.4Å; Y36-G63 VanDerWaalsContact OH-CA 3.28Å; Y36-G63 WeakPolarHBondContact OH-CA 3.2Å; Y36-T64 PolarHBondContact OH-N 3.09Å; Y36-T64 PolarHBondContact OH-O 3.01Å; Y36-S99 WeakPolarHBondContact CE1-OG 3.26Å; Y36-S99 PolarHBondContact OH-OG 3.5Å; Y36-S99 VanDerWaalsContact OH-OG 3.14Å
37Y98.6Very high98.2Very high0 Ų037.9 Ų37.90%021%0.212CC..THydrogen-bonded Turntrans-85.9-5.1177.3-65-53.6000114F28 L31 C32 G35 N39 C40 S99 F101F28-Y37 AromaticContact CD2-CE2 3.76Å; F28-Y37 HydrophobicContact CD2-CE2 3.76Å; F28-Y37 HydrophobicContact CE2-CD2 4.48Å; F28-Y37 AromaticContact CE2-CE2 3.78Å; F28-Y37 HydrophobicContact CE2-CE2 3.78Å; L31-Y37 HydrophobicContact CB-CD2 4.15Å; L31-Y37 HydrophobicContact CB-CE2 3.52Å; L31-Y37 HydrophobicContact CD1-CE2 4.43Å; L31-Y37 VanDerWaalsContact CD1-OH 3.28Å; L31-Y37 WeakPolarHBondContact CD1-OH 3.25Å; C32-Y37 HydrophobicContact CB-CD2 4.5Å; C32-Y37 VanDerWaalsContact SG-CD2 3.56Å; G35-Y37 PolarHBondContact O-N 2.89Å; Y37-N39 PolarHBondContact O-N 2.99Å; Y37-C40 VanDerWaalsContact O-CB 3.27Å; Y37-C40 WeakPolarHBondContact O-CB 3.39Å; Y37-C40 PolarHBondContact O-N 2.96Å; Y37-C40 VanDerWaalsContact O-N 3.16Å; Y37-S99 WeakPolarHBondContact CE1-O 3.48Å; Y37-S99 PolarHBondContact OH-O 2.96Å; Y37-F101 HydrophobicContact CD1-CE1 4.29Å; Y37-F101 HydrophobicContact CE1-CD1 4.3Å; Y37-F101 AromaticContact CE1-CE1 3.96Å; Y37-F101 HydrophobicContact CE1-CE1 3.96Å
38D98.2Very high98.1Very high61 Ų6139.4 Ų39.433%0.32623%0.228SC..THydrogen-bonded Turntrans-66.9134.7178.8-62.6-7.9000109.6G35 Y36 C40 C150 V151G35-D38 VanDerWaalsContact O-CB 3.28Å; G35-D38 WeakPolarHBondContact O-CB 3.4Å; G35-D38 PolarHBondContact O-N 3.48Å; Y36-D38 VanDerWaalsContact C-N 3.35Å; D38-C40 PolarHBondContact O-N 3.48Å; D38-C40 VanDerWaalsContact O-N 3.11Å; D38-C150 VanDerWaalsContact OD1-CA 3.29Å; D38-C150 WeakPolarHBondContact OD1-CA 3.32Å; D38-V151 PolarHBondContact OD1-N 3.41Å
39N97.8Very high98.1Very high101 Ų10142.3 Ų42.354%0.5424%0.241SC..THydrogen-bonded Turntrans60.87.3-173.3-57.9-60.2000116.1Y37 L41 R147 I148Y37-N39 PolarHBondContact O-N 2.99Å; N39-L41 PolarHBondContact O-N 3.5Å; N39-R147 PolarHBondContact O-NH1 3.04Å; N39-I148 VanDerWaalsContact CA-O 3.23Å; N39-I148 WeakPolarHBondContact CA-O 3.47Å; N39-I148 PolarHBondContact N-O 3.49Å
40C98.5Very high98.2Very high3 Ų341.1 Ų41.12%0.0223%0.234CC..  trans-59.9131.7174.1-85.40000110.7Y36 Y37 D38 R147 I148Y36-C40 PolarHBondContact O-SG 2.87Å; Y37-C40 VanDerWaalsContact O-CB 3.27Å; Y37-C40 WeakPolarHBondContact O-CB 3.39Å; Y37-C40 PolarHBondContact O-N 2.96Å; Y37-C40 VanDerWaalsContact O-N 3.16Å; D38-C40 PolarHBondContact O-N 3.48Å; D38-C40 VanDerWaalsContact O-N 3.11Å; C40-R147 CarbonylContact O-C 3.44Å; C40-R147 VanDerWaalsContact O-CA 3.24Å; C40-R147 WeakPolarHBondContact O-CA 3.47Å; C40-I148 PolarHBondContact O-N 2.87Å
41L98Very high98.2Very high16 Ų1639.5 Ų39.58%0.08422%0.22CC..BIsolated β-bridgetrans-76.5138177.9-76.8167.2000111.4N39 H43 T53 D145 I146 R147N39-L41 PolarHBondContact O-N 3.5Å; L41-H43 VanDerWaalsContact C-N 3.28Å; L41-H43 HydrophobicContact CB-CB 4.5Å; L41-H43 PolarHBondContact O-N 3.5Å; L41-H43 PolarHBondContact O-ND1 3.44Å; L41-T53 PolarHBondContact O-OG1 3.12Å; L41-D145 HydrophobicContact CD2-CB 3.83Å; L41-I146 WeakPolarHBondContact CA-O 3.44Å; L41-I146 WeakPolarHBondContact CD2-O 3.27Å; L41-R147 HydrophobicContact CD2-CG 3.61Å; L41-R147 HydrophobicContact CG-CG 4.24Å
42I98.1Very high98.2Very high11 Ų1140.1 Ų40.16%0.05622%0.223CC..  trans-65.995.6152.5-54.3-52.7000106.8N45 V51 T53 P142 I146I42-N45 HydrophobicContact CG2-CB 4.35Å; I42-V51 HydrophobicContact CD1-CG2 4.24Å; I42-V51 HydrophobicContact CG2-CG2 3.3Å; I42-T53 HydrophobicContact CD1-CG2 4.12Å; I42-P142 HydrophobicContact CG2-CG 4.17Å; I42-P142 WeakPolarHBondContact O-CD 3.29Å; I42-I146 HydrophobicContact CB-CB 4.2Å; I42-I146 HydrophobicContact CB-CG2 4.49Å; I42-I146 HydrophobicContact CG1-CB 4.08Å; I42-I146 HydrophobicContact CG1-CG2 3.82Å; I42-I146 PolarHBondContact N-O 3.18Å
43H97.7Very high98.2Very high11 Ų1140.1 Ų40.15%0.05122%0.223CC..  trans-96.7-8.8-171.358.1-94.9000113L41 Q52 G60 Q100L41-H43 VanDerWaalsContact C-N 3.28Å; L41-H43 HydrophobicContact CB-CB 4.5Å; L41-H43 PolarHBondContact O-N 3.5Å; L41-H43 PolarHBondContact O-ND1 3.44Å; H43-Q52 PolarHBondContact N-O 2.85Å; H43-G60 WeakPolarHBondContact CD2-CA 3.45Å; H43-Q100 PolarHBondContact NE2-OE1 2.96Å; H43-Q100 VanDerWaalsContact NE2-OE1 3.15Å
44R98.3Very high98.3Very high105 Ų10536.6 Ų36.640%0.39619%0.194SC..EExtended strand (participates in β ladder)trans-149.1129173.2-172.6-177-171-177.5-0.6110.6I46 Q52 Y140R44-I46 HydrophobicContact CG-CD1 4.25Å; R44-I46 HydrophobicContact CG-CG1 4.28Å; R44-Q52 HydrophobicContact CB-CB 4.15Å; R44-Q52 PolarHBondContact O-N 3.4Å; R44-Y140 CarbonylContact C-O 3.53Å; R44-Y140 WeakPolarHBondContact CA-O 3.32Å
45N98.5Very high98.3Very high1 Ų132.5 Ų32.51%0.00517%0.165CC..EExtended strand (participates in β ladder)trans-141.7109.8-175.9-178.314.1000109.2I42 Y105 L131 V136 Y140 P142I42-N45 HydrophobicContact CG2-CB 4.35Å; N45-Y105 WeakPolarHBondContact OD1-CE2 3.42Å; N45-Y105 PolarHBondContact OD1-OH 3.46Å; N45-L131 PolarHBondContact ND2-O 2.96Å; N45-V136 HydrophobicContact CB-CG1 3.97Å; N45-V136 WeakPolarHBondContact O-CG1 3.43Å; N45-Y140 PolarHBondContact N-O 3.12Å; N45-P142 HydrophobicContact CB-CG 4.12Å
46I98.4Very high98.3Very high24 Ų2434.5 Ų34.512%0.12317%0.174CC..EExtended strand (participates in β ladder)trans-119106.8-175.4-57.8173000107.9R44 G48 F49 I50 Y105 Y140R44-I46 HydrophobicContact CG-CD1 4.25Å; R44-I46 HydrophobicContact CG-CG1 4.28Å; I46-G48 PolarHBondContact O-N 2.87Å; I46-F49 HydrophobicContact CB-CB 3.96Å; I46-F49 HydrophobicContact CB-CD1 4.13Å; I46-F49 HydrophobicContact CD1-CD1 3.88Å; I46-F49 HydrophobicContact CD1-CE1 4.45Å; I46-F49 HydrophobicContact CG2-CB 3.68Å; I46-F49 HydrophobicContact CG2-CD1 4.18Å; I46-F49 HydrophobicContact CG2-CG 4.39Å; I46-F49 WeakPolarHBondContact O-CA 3.36Å; I46-F49 PolarHBondContact O-N 2.86Å; I46-I50 PolarHBondContact N-O 2.64Å; I46-I50 PolarHBondContact O-N 3.14Å; I46-I50 VanDerWaalsContact O-N 3.16Å; I46-Y105 WeakPolarHBondContact O-CD2 3.43Å; I46-Y140 HydrophobicContact CD1-CD2 4.12Å; I46-Y140 HydrophobicContact CD1-CG 4.17Å; I46-Y140 HydrophobicContact CG1-CD1 3.9Å; I46-Y140 HydrophobicContact CG1-CD2 4.09Å; I46-Y140 HydrophobicContact CG1-CG 3.62Å; I46-Y140 HydrophobicContact CG2-CD1 4.41Å; I46-Y140 HydrophobicContact CG2-CE1 4.46Å
47K98.1Very high98.2Very high140 Ų14035.9 Ų35.961%0.60919%0.188SC*.THydrogen-bonded Turntrans-51.3133.2178.9-177.2164.8-170.9168.30111.6F49 E132 N133K47-F49 PolarHBondContact O-N 3.17Å; K47-E132 HydrophobicContact CB-CG 4.42Å; K47-E132 HydrophobicContact CG-CG 3.94Å; K47-N133 WeakPolarHBondContact CE-OD1 3.32Å; K47-N133 PolarHBondContact NZ-OD1 2.76Å
48G97.9Very high98.1Very high32 Ų3236.1 Ų36.133%0.3319%0.191SC..THydrogen-bonded Turntrans74.7-5.3-176.800000115.1I46 S106 Q108 E132I46-G48 PolarHBondContact O-N 2.87Å; G48-S106 PolarHBondContact O-OG 3.49Å; G48-Q108 PolarHBondContact O-NE2 2.83Å; G48-E132 VanDerWaalsContact CA-OE1 3.32Å; G48-E132 WeakPolarHBondContact CA-OE1 3.24Å; G48-E132 PolarHBondContact N-OE1 2.97Å
49F98.7Very high97.9Very high61 Ų6137.3 Ų37.327%0.26820%0.2SC..THydrogen-bonded Turntrans-116.1-85.5-178.2-174.5-133.6000111.4I46 K47 Y105 Q108 L111I46-F49 HydrophobicContact CB-CB 3.96Å; I46-F49 HydrophobicContact CB-CD1 4.13Å; I46-F49 HydrophobicContact CD1-CD1 3.88Å; I46-F49 HydrophobicContact CD1-CE1 4.45Å; I46-F49 HydrophobicContact CG2-CB 3.68Å; I46-F49 HydrophobicContact CG2-CD1 4.18Å; I46-F49 HydrophobicContact CG2-CG 4.39Å; I46-F49 WeakPolarHBondContact O-CA 3.36Å; I46-F49 PolarHBondContact O-N 2.86Å; K47-F49 PolarHBondContact O-N 3.17Å; F49-Y105 PolarHBondContact O-N 3.24Å; F49-Q108 HydrophobicContact CD2-CG 3.8Å; F49-Q108 VanDerWaalsContact CD2-OE1 3.24Å; F49-Q108 HydrophobicContact CE2-CB 4.43Å; F49-Q108 HydrophobicContact CE2-CG 3.92Å; F49-L111 HydrophobicContact CE2-CD1 3.87Å; F49-L111 HydrophobicContact CE2-CD2 4.37Å; F49-L111 HydrophobicContact CE2-CG 4.36Å; F49-L111 HydrophobicContact CZ-CD1 4.05Å; F49-L111 HydrophobicContact CZ-CD2 4.13Å
50I98.7Very high97.8Very high4 Ų433.7 Ų33.72%0.02119%0.187CC..EExtended strand (participates in β ladder)trans-151.1158.1-171.962.599.3000112.1I46 Q52 F102 I103 T104 L111I46-I50 PolarHBondContact N-O 2.64Å; I46-I50 PolarHBondContact O-N 3.14Å; I46-I50 VanDerWaalsContact O-N 3.16Å; I50-Q52 HydrophobicContact CD1-CB 3.71Å; I50-F102 HydrophobicContact CB-CB 4.15Å; I50-F102 HydrophobicContact CB-CD2 4.07Å; I50-F102 HydrophobicContact CB-CG 4.34Å; I50-F102 HydrophobicContact CD1-CB 3.94Å; I50-F102 HydrophobicContact CD1-CG 4.49Å; I50-F102 HydrophobicContact CG2-CD2 3.58Å; I50-F102 HydrophobicContact CG2-CE2 4.01Å; I50-F102 HydrophobicContact CG2-CG 4.25Å; I50-I103 CarbonylContact C-O 3.59Å; I50-I103 VanDerWaalsContact CA-O 3.3Å; I50-I103 WeakPolarHBondContact CA-O 3.07Å; I50-T104 HydrophobicContact CG2-CG2 4.27Å; I50-L111 HydrophobicContact CG2-CD1 4.48Å
51V98.7Very high97.7Very high5 Ų542.9 Ų42.93%0.0323%0.226CC..EExtended strand (participates in β ladder)trans-115.5131.5161.5590000110.2I42 F102 I103 Y105 L128I42-V51 HydrophobicContact CD1-CG2 4.24Å; I42-V51 HydrophobicContact CG2-CG2 3.3Å; V51-F102 CarbonylContact O-C 3.6Å; V51-F102 WeakPolarHBondContact O-CA 3.44Å; V51-F102 VanDerWaalsContact O-CB 3.28Å; V51-F102 WeakPolarHBondContact O-CB 3.47Å; V51-I103 HydrophobicContact CG1-CB 3.86Å; V51-I103 PolarHBondContact N-O 3.17Å; V51-I103 PolarHBondContact O-N 3.35Å; V51-Y105 HydrophobicContact CB-CE1 4.39Å; V51-Y105 HydrophobicContact CB-CE2 3.94Å; V51-Y105 VanDerWaalsContact CB-OH 3.3Å; V51-Y105 WeakPolarHBondContact CB-OH 3.37Å; V51-Y105 HydrophobicContact CG1-CE1 4.08Å; V51-Y105 HydrophobicContact CG1-CE2 4.44Å; V51-L128 HydrophobicContact CG1-CD1 4.03Å
52Q98.7Very high97.6Very high20 Ų2043 Ų439%0.09323%0.231CC..EExtended strand (participates in β ladder)trans-123.6138.7-172.1-176.6-177.9-15.500111.6H43 R44 I50 A90 F101 F102H43-Q52 PolarHBondContact N-O 2.85Å; R44-Q52 HydrophobicContact CB-CB 4.15Å; R44-Q52 PolarHBondContact O-N 3.4Å; I50-Q52 HydrophobicContact CD1-CB 3.71Å; Q52-A90 HydrophobicContact CG-CB 4.22Å; Q52-F101 WeakPolarHBondContact CA-O 3.32Å; Q52-F102 HydrophobicContact CB-CB 4.09Å; Q52-F102 HydrophobicContact CG-CB 4.42Å
53T98.6Very high97.6Very high6 Ų643.9 Ų43.94%0.03724%0.243CC..EExtended strand (participates in β ladder)trans-152.2-166.5-176.8-169.40000110.4L41 I42 Q100 F101 I148L41-T53 PolarHBondContact O-OG1 3.12Å; I42-T53 HydrophobicContact CD1-CG2 4.12Å; T53-Q100 VanDerWaalsContact O-CA 3.3Å; T53-Q100 WeakPolarHBondContact O-CA 3.4Å; T53-F101 HydrophobicContact CG2-CD1 4.33Å; T53-F101 HydrophobicContact CG2-CD2 4.31Å; T53-F101 HydrophobicContact CG2-CE1 3.7Å; T53-F101 HydrophobicContact CG2-CE2 3.68Å; T53-F101 HydrophobicContact CG2-CZ 3.34Å; T53-F101 PolarHBondContact N-O 3.37Å; T53-F101 PolarHBondContact O-N 2.81Å; T53-F101 VanDerWaalsContact O-N 3.11Å; T53-I148 HydrophobicContact CG2-CD1 3.8Å
54G98.4Very high97.6Very high0 Ų045.7 Ų45.70%026%0.255CS..  trans88.116.5175.900000114.6S99G54-S99 CarbonylContact O-C 3.33Å; G54-S99 VanDerWaalsContact O-CB 3.31Å; G54-S99 WeakPolarHBondContact O-CB 3.19Å; G54-S99 PolarHBondContact O-OG 3.24Å
55D98.4Very high97.6Very high0 Ų040.7 Ų40.70%024%0.237CC..  trans-108.5107170.5178.13.7000109.7T57 G58 T59 G60 K61 G62 G63 Q100D55-T57 PolarHBondContact O-N 3.43Å; D55-T57 WeakPolarHBondContact OD1-CA 3.16Å; D55-T57 WeakPolarHBondContact OD1-CB 3.45Å; D55-T57 PolarHBondContact OD1-N 3.01Å; D55-T57 PolarHBondContact OD1-OG1 3.36Å; D55-T57 PolarHBondContact OD2-OG1 2.94Å; D55-G58 WeakPolarHBondContact O-CA 3.2Å; D55-G58 PolarHBondContact O-N 3.45Å; D55-T59 PolarHBondContact OD2-N 2.76Å; D55-T59 VanDerWaalsContact OD2-N 3.1Å; D55-T59 PolarHBondContact OD2-OG1 2.85Å; D55-G60 WeakPolarHBondContact OD2-CA 3.49Å; D55-G60 PolarHBondContact OD2-N 2.84Å; D55-K61 PolarHBondContact OD2-N 2.75Å; D55-G62 VanDerWaalsContact CG-C 3.47Å; D55-G62 WeakPolarHBondContact OD1-CA 3.46Å; D55-G62 PolarHBondContact OD2-N 3.23Å; D55-G63 PolarHBondContact OD1-N 3.37Å; D55-Q100 HydrophobicContact CB-CG 3.91Å
56P97.5Very high97.6Very high67 Ų6743.4 Ų43.444%0.43525%0.251SS..THydrogen-bonded Turntrans-62.4-22.7178.1-23.633.5000114.2Y36Y36-P56 HydrophobicContact CD1-CG 3.88Å; Y36-P56 HydrophobicContact CD2-CG 4.41Å; Y36-P56 HydrophobicContact CE1-CG 3.28Å; Y36-P56 HydrophobicContact CE2-CG 3.91Å; Y36-P56 HydrophobicContact CG-CG 4.4Å
57T96.6Very high97.6Very high86 Ų8646.7 Ų46.753%0.52826%0.261SS..THydrogen-bonded Turntrans-76.9-17.4174.475.40000111.9D55 T59D55-T57 PolarHBondContact O-N 3.43Å; D55-T57 WeakPolarHBondContact OD1-CA 3.16Å; D55-T57 WeakPolarHBondContact OD1-CB 3.45Å; D55-T57 PolarHBondContact OD1-N 3.01Å; D55-T57 PolarHBondContact OD1-OG1 3.36Å; D55-T57 PolarHBondContact OD2-OG1 2.94Å; T57-T59 PolarHBondContact O-N 2.66Å; T57-T59 PolarHBondContact OG1-N 3.06Å; T57-T59 PolarHBondContact OG1-OG1 2.95Å
58G95.7Very high97.5Very high5 Ų546.4 Ų46.45%0.05227%0.266CS..SBendtrans65.912.3-177.600000114.4D55 R141D55-G58 WeakPolarHBondContact O-CA 3.2Å; D55-G58 PolarHBondContact O-N 3.45Å; G58-R141 VanDerWaalsContact O-CZ 3.29Å; G58-R141 PolarHBondContact O-NH1 2.77Å; G58-R141 PolarHBondContact O-NH2 3.46Å
59T95.5Very high97.5Very high85 Ų8551.1 Ų51.152%0.52128%0.28SS..SBendtrans-89.3-17-175.764.10000113.2D55 T57 K61 G62D55-T59 PolarHBondContact OD2-N 2.76Å; D55-T59 VanDerWaalsContact OD2-N 3.1Å; D55-T59 PolarHBondContact OD2-OG1 2.85Å; T57-T59 PolarHBondContact O-N 2.66Å; T57-T59 PolarHBondContact OG1-N 3.06Å; T57-T59 PolarHBondContact OG1-OG1 2.95Å; T59-K61 PolarHBondContact OG1-N 2.97Å; T59-G62 PolarHBondContact OG1-N 2.83Å
60G95.9Very high97.5Very high26 Ų2653.7 Ų53.727%0.26829%0.293SS..SBendtrans782.3-168.600000113.5H43 D55 Q100H43-G60 WeakPolarHBondContact CD2-CA 3.45Å; D55-G60 WeakPolarHBondContact OD2-CA 3.49Å; D55-G60 PolarHBondContact OD2-N 2.84Å; G60-Q100 VanDerWaalsContact C-NE2 3.32Å; G60-Q100 PolarHBondContact O-NE2 2.98Å; G60-Q100 VanDerWaalsContact O-NE2 3.09Å
61K95.6Very high97.5Very high195 Ų19554.2 Ų54.285%0.84830%0.295SS*.SBendtrans-119.1-8.9-179.6-61.1-176179.9-177.10113.1D55 T59D55-K61 PolarHBondContact OD2-N 2.75Å; T59-K61 PolarHBondContact OG1-N 2.97Å
62G96.1Very high97.4Very high18 Ų1857.1 Ų57.119%0.18632%0.315CS..  trans-95.7-168.3178.200000112.1D55 T59 Q100D55-G62 VanDerWaalsContact CG-C 3.47Å; D55-G62 WeakPolarHBondContact OD1-CA 3.46Å; D55-G62 PolarHBondContact OD2-N 3.23Å; T59-G62 PolarHBondContact OG1-N 2.83Å; G62-Q100 PolarHBondContact O-NE2 2.96Å
63G97.1Very high97.4Very high30 Ų3057.3 Ų57.331%0.30932%0.317SS..  trans95.5131.8-178.300000112.7Y36 D55 S99Y36-G63 VanDerWaalsContact OH-CA 3.28Å; Y36-G63 WeakPolarHBondContact OH-CA 3.2Å; D55-G63 PolarHBondContact OD1-N 3.37Å; G63-S99 WeakPolarHBondContact CA-OG 3.29Å
64T97.9Very high97.4Very high49 Ų4958.8 Ų58.830%0.30132%0.323SS..  trans-132.1158.4-180-166.20000110.4Y36 N68 S99Y36-T64 PolarHBondContact OH-N 3.09Å; Y36-T64 PolarHBondContact OH-O 3.01Å; T64-N68 WeakPolarHBondContact OG1-CA 3.24Å; T64-S99 PolarHBondContact N-OG 3.15Å; T64-S99 VanDerWaalsContact O-CB 3.3Å; T64-S99 WeakPolarHBondContact O-CB 3.5Å
65S98.5Very high97.4Very high1 Ų162.3 Ų62.31%0.00734%0.342CS..  trans-75170.3172.875.40000111.2N27 W67 N68 Q69N27-S65 WeakPolarHBondContact OD1-CA 3.38Å; N27-S65 WeakPolarHBondContact OD1-CB 3.31Å; S65-W67 PolarHBondContact O-N 3.2Å; S65-W67 PolarHBondContact OG-N 2.98Å; S65-W67 VanDerWaalsContact OG-N 3.15Å; S65-N68 PolarHBondContact O-N 3.15Å; S65-Q69 WeakPolarHBondContact CB-O 3.44Å; S65-Q69 PolarHBondContact OG-O 3.19Å
66I98.4Very high97.4Very high58 Ų5867.1 Ų67.130%0.29736%0.36SS..THydrogen-bonded Turntrans-59.3-18.1171.362.7173000113.8E26 N27 A30 L31E26-I66 HydrophobicContact CG-CD1 4.17Å; N27-I66 HydrophobicContact CB-CG1 4.48Å; N27-I66 PolarHBondContact OD1-N 3.25Å; A30-I66 HydrophobicContact CB-CD1 4.03Å; A30-I66 HydrophobicContact CB-CG2 3.72Å; L31-I66 HydrophobicContact CD2-CG2 3.71Å; L31-I66 HydrophobicContact CG-CG2 3.68Å
67W98.1Very high97.4Very high92 Ų9271.5 Ų71.535%0.34838%0.375SS..THydrogen-bonded Turntrans-94.25.5178.6-53.2-69.5000113K23 N27 S65 Q69 F71K23-W67 HydrophobicContact CB-CH2 4.29Å; K23-W67 WeakPolarHBondContact O-CH2 3.49Å; N27-W67 HydrophobicContact CB-CH2 3.91Å; N27-W67 HydrophobicContact CB-CZ3 3.79Å; S65-W67 PolarHBondContact O-N 3.2Å; S65-W67 PolarHBondContact OG-N 2.98Å; S65-W67 VanDerWaalsContact OG-N 3.15Å; W67-Q69 HydrophobicContact CB-CG 4.02Å; W67-Q69 PolarHBondContact O-N 2.99Å; W67-Q69 VanDerWaalsContact O-N 3.14Å; W67-F71 HydrophobicContact CE3-CB 4.09Å; W67-F71 HydrophobicContact CE3-CD1 4.16Å; W67-F71 HydrophobicContact CE3-CG 4.24Å; W67-F71 HydrophobicContact CZ3-CB 3.92Å; W67-F71 AromaticContact CZ3-CD1 3.81Å; W67-F71 HydrophobicContact CZ3-CD1 3.81Å; W67-F71 HydrophobicContact CZ3-CD2 4.23Å; W67-F71 HydrophobicContact CZ3-CE1 4.35Å; W67-F71 AromaticContact CZ3-CG 3.72Å; W67-F71 HydrophobicContact CZ3-CG 3.72Å
68N96.9Very high97.4Very high134 Ų13471.9 Ų71.972%0.71737%0.374SS*.SBendtrans56.224.6-176.4-64.7-56.3000114.6T64 S65T64-N68 WeakPolarHBondContact OG1-CA 3.24Å; S65-N68 PolarHBondContact O-N 3.15Å
69Q97.3Very high97.5Very high132 Ų13272.3 Ų72.362%0.61737%0.374SS*.SBendtrans-149.6165.3178.964.2-178.329.500110.6S65 W67S65-Q69 WeakPolarHBondContact CB-O 3.44Å; S65-Q69 PolarHBondContact OG-O 3.19Å; W67-Q69 HydrophobicContact CB-CG 4.02Å; W67-Q69 PolarHBondContact O-N 2.99Å; W67-Q69 VanDerWaalsContact O-N 3.14Å
70H98.2Very high97.7Very high115 Ų11573.9 Ų73.953%0.53237%0.374SS..  trans-63.4147.9170.2-69.9153.3000111.9T96 N97H70-T96 PolarHBondContact CD2-O 2.83Å; H70-N97 WeakPolarHBondContact CA-O 3.3Å
71F98.6Very high97.8Very high15 Ų1572.6 Ų72.67%0.06636%0.361CS..BIsolated β-bridgetrans-124.6159.1171.170.6-84.7000112.3T24 N27 W67 M89 N95 N97 G98T24-F71 HydrophobicContact CG2-CE2 4.31Å; T24-F71 HydrophobicContact CG2-CZ 4.27Å; N27-F71 HydrophobicContact CB-CE1 4.18Å; N27-F71 HydrophobicContact CB-CZ 4.17Å; N27-F71 WeakPolarHBondContact ND2-CE1 3.18Å; W67-F71 HydrophobicContact CE3-CB 4.09Å; W67-F71 HydrophobicContact CE3-CD1 4.16Å; W67-F71 HydrophobicContact CE3-CG 4.24Å; W67-F71 HydrophobicContact CZ3-CB 3.92Å; W67-F71 AromaticContact CZ3-CD1 3.81Å; W67-F71 HydrophobicContact CZ3-CD1 3.81Å; W67-F71 HydrophobicContact CZ3-CD2 4.23Å; W67-F71 HydrophobicContact CZ3-CE1 4.35Å; W67-F71 AromaticContact CZ3-CG 3.72Å; W67-F71 HydrophobicContact CZ3-CG 3.72Å; F71-M89 HydrophobicContact CE1-CE 4.39Å; F71-M89 HydrophobicContact CZ-CE 4.07Å; F71-N95 CarbonylContact O-C 3.55Å; F71-N97 HydrophobicContact CD1-CB 3.78Å; F71-N97 WeakPolarHBondContact CD1-O 3.43Å; F71-N97 HydrophobicContact CD2-CB 3.99Å; F71-N97 HydrophobicContact CE1-CB 3.43Å; F71-N97 VanDerWaalsContact CE1-CB 3.43Å; F71-N97 HydrophobicContact CE2-CB 3.65Å; F71-N97 HydrophobicContact CG-CB 4.05Å; F71-N97 HydrophobicContact CZ-CB 3.37Å; F71-N97 PolarHBondContact N-O 3.24Å; F71-N97 WeakPolarHBondContact O-CB 3.4Å; F71-N97 PolarHBondContact O-N 2.82Å; F71-G98 WeakPolarHBondContact CE1-O 3.5Å
72S98.3Very high97.9Very high65 Ų6568.3 Ų68.346%0.45535%0.347SS..  trans-64.8155.9-173.9-56.30000113.5N95 N97S72-N95 VanDerWaalsContact CA-OD1 3.27Å; S72-N95 WeakPolarHBondContact CA-OD1 3.44Å; S72-N95 WeakPolarHBondContact CB-OD1 3.33Å; S72-N97 PolarHBondContact O-ND2 3.2Å
73D98.7Very high98Very high25 Ų2570 Ų7013%0.13436%0.357CS..  trans-72.9147.3170.2-63-52.7000111.6L75 N91 P94 N95 N97 T116D73-L75 HydrophobicContact CB-CD1 4.27Å; D73-L75 HydrophobicContact CB-CD2 3.79Å; D73-L75 HydrophobicContact CB-CG 3.67Å; D73-N91 PolarHBondContact OD1-ND2 2.9Å; D73-P94 WeakPolarHBondContact OD2-CA 3.4Å; D73-N95 PolarHBondContact N-OD1 3.11Å; D73-N95 PolarHBondContact OD2-N 2.78Å; D73-N97 PolarHBondContact OD1-ND2 2.85Å; D73-N97 PolarHBondContact OD1-OD1 2.95Å; D73-T116 VanDerWaalsContact CA-OG1 3.32Å; D73-T116 WeakPolarHBondContact CA-OG1 3.46Å; D73-T116 WeakPolarHBondContact CB-OG1 3.26Å; D73-T116 PolarHBondContact OD1-OG1 2.9Å
74E98.5Very high98.1Very high36 Ų3671.5 Ų71.517%0.16835%0.353CS..  trans-11459.5171.1-64.4178122.300109C21 P22 K23 T24 R76 T116C21-E74 WeakPolarHBondContact CA-OE2 3.29Å; C21-E74 HydrophobicContact CB-CB 4.34Å; C21-E74 WeakPolarHBondContact CB-OE2 3.29Å; P22-E74 WeakPolarHBondContact CD-OE1 3.38Å; P22-E74 WeakPolarHBondContact CG-OE1 3.4Å; K23-E74 PolarHBondContact N-OE1 2.69Å; K23-E74 PolarHBondContact N-OE2 2.99Å; T24-E74 VanDerWaalsContact CB-OE2 3.27Å; T24-E74 WeakPolarHBondContact CB-OE2 3.27Å; T24-E74 PolarHBondContact N-OE2 3.34Å; T24-E74 PolarHBondContact OG1-OE2 3.39Å; E74-R76 WeakPolarHBondContact O-CG 3.33Å; E74-T116 HydrophobicContact CB-CG2 3.84Å; E74-T116 PolarHBondContact N-OG1 2.92Å
75L98.3Very high98.1Very high75 Ų7569.2 Ų69.239%0.39334%0.339SS..  trans-68.2132.8-177-52.6176.6000111.1D73 L113D73-L75 HydrophobicContact CB-CD1 4.27Å; D73-L75 HydrophobicContact CB-CD2 3.79Å; D73-L75 HydrophobicContact CB-CG 3.67Å; L75-L113 HydrophobicContact CB-CD2 4.4Å; L75-L113 VanDerWaalsContact CD1-O 3.3Å; L75-L113 WeakPolarHBondContact CD1-O 3.34Å
76R97.9Very high98.1Very high100 Ų10069.5 Ų69.538%0.37734%0.341SS..  trans-136.6137.5179.4-43.2-173.969.1113.52111.7R20 E74 D78 L79R20-R76 WeakPolarHBondContact O-CD 3.36Å; R20-R76 PolarHBondContact O-NH1 3.43Å; E74-R76 WeakPolarHBondContact O-CG 3.33Å; R76-D78 VanDerWaalsContact C-N 3.27Å; R76-D78 WeakPolarHBondContact CB-OD1 3.26Å; R76-D78 IonicContact NE-OD1 3.2Å; R76-D78 PolarHBondContact O-N 3.22Å; R76-L79 HydrophobicContact CB-CB 4.34Å; R76-L79 HydrophobicContact CB-CD1 4.28Å; R76-L79 HydrophobicContact CB-CG 4.38Å; R76-L79 HydrophobicContact CG-CD1 4.19Å; R76-L79 PolarHBondContact O-N 3.11Å; R76-L79 VanDerWaalsContact O-O 3.12Å
77E97Very high98.2Very high159 Ų15966.7 Ų66.774%0.74333%0.326SS*.THydrogen-bonded Turntrans-69.8-25-179.2-63.6-171.8175.500113.5L79 K80 L113E77-L79 VanDerWaalsContact C-N 3.3Å; E77-K80 WeakPolarHBondContact O-CE 3.48Å; E77-L113 HydrophobicContact CG-CD2 4.35Å
78D97.3Very high98.2Very high95 Ų9562.3 Ų62.351%0.50831%0.31SS..THydrogen-bonded Turntrans-83.7-3177.561-53000113.3R20 R76R20-D78 IonicContact CZ-OD2 3.92Å; R20-D78 IonicContact NE-OD2 3.34Å; R20-D78 PolarHBondContact NE-OD2 3.36Å; R20-D78 VanDerWaalsContact NH2-C 3.31Å; R20-D78 VanDerWaalsContact NH2-CG 3.28Å; R20-D78 PolarHBondContact NH2-O 2.91Å; R20-D78 IonicContact NH2-OD2 3.51Å; R20-D78 PolarHBondContact NH2-OD2 2.7Å; R76-D78 VanDerWaalsContact C-N 3.27Å; R76-D78 WeakPolarHBondContact CB-OD1 3.26Å; R76-D78 IonicContact NE-OD1 3.2Å; R76-D78 PolarHBondContact O-N 3.22Å
79L98Very high98.3Very high13 Ų1356 Ų567%0.06828%0.276CS..  trans-111.9121.1172.9-76175.9000109.9F17 R20 R76 E77 I117F17-L79 HydrophobicContact CD2-CD1 4.34Å; F17-L79 HydrophobicContact CD2-CD2 3.83Å; F17-L79 HydrophobicContact CE2-CD2 3.66Å; R20-L79 HydrophobicContact CB-CD1 4.47Å; R20-L79 VanDerWaalsContact CZ-CG 3.42Å; R76-L79 HydrophobicContact CB-CB 4.34Å; R76-L79 HydrophobicContact CB-CD1 4.28Å; R76-L79 HydrophobicContact CB-CG 4.38Å; R76-L79 HydrophobicContact CG-CD1 4.19Å; R76-L79 PolarHBondContact O-N 3.11Å; R76-L79 VanDerWaalsContact O-O 3.12Å; E77-L79 VanDerWaalsContact C-N 3.3Å; L79-I117 VanDerWaalsContact C-CD1 3.48Å; L79-I117 HydrophobicContact CB-CB 4.08Å; L79-I117 HydrophobicContact CB-CD1 3.95Å; L79-I117 HydrophobicContact CB-CG2 4.32Å; L79-I117 HydrophobicContact CD1-CB 4.25Å; L79-I117 HydrophobicContact CD1-CG2 4.36Å; L79-I117 VanDerWaalsContact CD1-O 3.32Å; L79-I117 WeakPolarHBondContact CD1-O 3.38Å; L79-I117 HydrophobicContact CD2-CG2 4Å; L79-I117 HydrophobicContact CG-CG2 4.49Å
80K98.5Very high98.3Very high118 Ų11850.3 Ų50.351%0.51325%0.251SS..  trans-131.8148-177.6-61.7-176-179178.30111.4E77 D82 D112E77-K80 WeakPolarHBondContact O-CE 3.48Å; K80-D82 HydrophobicContact CB-CB 4.07Å; K80-D82 PolarHBondContact O-N 2.99Å; K80-D112 WeakPolarHBondContact CA-OD1 3.43Å
81H98.7Very high98.3Very high0 Ų046 Ų460%023%0.233CC..  trans-78.760.4168.4-55.386.7000108.3S88 F102 T104 A107 Q108 L111 D112 I117H81-S88 VanDerWaalsContact NE2-CB 3.29Å; H81-S88 WeakPolarHBondContact NE2-CB 3.44Å; H81-S88 PolarHBondContact NE2-OG 2.82Å; H81-F102 AromaticContact CD2-CE2 4Å; H81-F102 AromaticContact NE2-CE2 3.94Å; H81-F102 AromaticContact NE2-CZ 3.86Å; H81-T104 HydrophobicContact CB-CG2 4.37Å; H81-A107 CarbonylContact O-C 3.55Å; H81-A107 VanDerWaalsContact O-CA 3.32Å; H81-A107 WeakPolarHBondContact O-CA 3.27Å; H81-Q108 HydrophobicContact CB-CB 4Å; H81-Q108 WeakPolarHBondContact CB-O 3.32Å; H81-Q108 CarbonylContact O-C 3.43Å; H81-Q108 PolarHBondContact O-N 2.8Å; H81-L111 PolarHBondContact CE1-O 2.64Å; H81-D112 IonicContact CE1-OD1 2.8Å; H81-D112 IonicContact CG-OD1 3.55Å; H81-D112 PolarHBondContact N-OD1 3.4Å; H81-D112 IonicContact ND1-OD1 3.95Å; H81-D112 PolarHBondContact ND1-OD1 3.13Å; H81-I117 VanDerWaalsContact CE1-CG1 3.49Å; H81-I117 WeakPolarHBondContact CE1-CG1 3.3Å; H81-I117 WeakPolarHBondContact NE2-CG1 3.49Å
82D98.1Very high98.1Very high104 Ų10450.9 Ų50.956%0.55627%0.269SS*.  trans-94.3-5-170.163.34.6000114K80 A107K80-D82 HydrophobicContact CB-CB 4.07Å; K80-D82 PolarHBondContact O-N 2.99Å; D82-A107 WeakPolarHBondContact O-CB 3.49Å
83S98.1Very high98Very high54 Ų5449 Ų4938%0.37826%0.259SS..SBendtrans-152.5170.1-167.952.10000111.9T104S83-T104 PolarHBondContact O-OG1 2.85Å
84R98.6Very high98Very high61 Ų6153 Ų5323%0.2329%0.287CS..THydrogen-bonded Turntrans-69.4139.3169179.7179.3-165.783.4-3.4109.6Y105 F125 L128 E132R84-Y105 WeakPolarHBondContact CB-O 3.29Å; R84-Y105 WeakPolarHBondContact CG-O 3.43Å; R84-Y105 PolarHBondContact NH1-O 3.35Å; R84-F125 HydrophobicContact CG-CD1 4.21Å; R84-F125 HydrophobicContact CG-CE1 4.11Å; R84-L128 HydrophobicContact CG-CD2 3.76Å; R84-L128 VanDerWaalsContact NH2-C 3.26Å; R84-L128 PolarHBondContact NH2-O 3.05Å; R84-L128 VanDerWaalsContact NH2-O 3.12Å; R84-E132 IonicContact CZ-OE2 3.24Å; R84-E132 VanDerWaalsContact CZ-OE2 3.24Å; R84-E132 IonicContact NH1-OE2 2.67Å; R84-E132 PolarHBondContact NH1-OE2 2.73Å; R84-E132 IonicContact NH2-OE2 2.88Å; R84-E132 PolarHBondContact NH2-OE2 3.2Å
85G98.7Very high97.9Very high1 Ų155.3 Ų55.31%0.0130%0.3CS..THydrogen-bonded Turntrans90.110.617300000114.3V87 T104 K120 V121G85-V87 PolarHBondContact O-N 3.35Å; G85-T104 PolarHBondContact N-O 2.89Å; G85-T104 PolarHBondContact N-OG1 3.06Å; G85-K120 CarbonylContact O-C 3.6Å; G85-K120 VanDerWaalsContact O-CA 3.24Å; G85-K120 WeakPolarHBondContact O-CA 3.4Å; G85-V121 PolarHBondContact O-N 2.98Å
86V98.8Very high97.9Very high7 Ų753.1 Ų53.14%0.04229%0.29CS..EExtended strand (participates in β ladder)trans-71.7129.2173.6179.80000108.9I103 T104 I117V86-I103 WeakPolarHBondContact O-CA 2.98Å; V86-T104 HydrophobicContact CB-CG2 4.12Å; V86-T104 WeakPolarHBondContact CB-OG1 3.29Å; V86-T104 PolarHBondContact N-OG1 3.5Å; V86-T104 PolarHBondContact O-N 3Å; V86-I117 HydrophobicContact CG1-CB 4.31Å; V86-I117 HydrophobicContact CG1-CD1 4.02Å; V86-I117 HydrophobicContact CG1-CG1 3.81Å; V86-I117 HydrophobicContact CG1-CG2 3.58Å
87V98.9Very high98Very high0 Ų048.4 Ų48.40%027%0.272CS..EExtended strand (participates in β ladder)trans-101.6123.4-179.4-170.10000109L14 G85 F101 F102 I103 I117 F118 G119L14-V87 HydrophobicContact CD1-CG1 4.43Å; L14-V87 HydrophobicContact CD1-CG2 4.11Å; L14-V87 HydrophobicContact CD2-CG2 3.92Å; L14-V87 HydrophobicContact CG-CG2 4.44Å; G85-V87 PolarHBondContact O-N 3.35Å; V87-F101 HydrophobicContact CG1-CD2 3.91Å; V87-F101 HydrophobicContact CG1-CE2 4.49Å; V87-F102 WeakPolarHBondContact CA-O 3.26Å; V87-I103 HydrophobicContact CG2-CG1 4.24Å; V87-I117 WeakPolarHBondContact O-CA 3.16Å; V87-F118 HydrophobicContact CG1-CD1 4.48Å; V87-F118 HydrophobicContact CG1-CE1 3.74Å; V87-F118 HydrophobicContact CG1-CE2 4.09Å; V87-F118 HydrophobicContact CG1-CZ 3.51Å; V87-F118 PolarHBondContact O-N 3.38Å; V87-G119 WeakPolarHBondContact CB-O 3.46Å; V87-G119 PolarHBondContact N-O 2.79Å; V87-G119 PolarHBondContact O-N 3.01Å
88S98.9Very high98Very high0 Ų041.1 Ų41.10%024%0.24CC..EExtended strand (participates in β ladder)trans-143149.3-173-169.10000112H81 F101 F102 Y115 T116H81-S88 VanDerWaalsContact NE2-CB 3.29Å; H81-S88 WeakPolarHBondContact NE2-CB 3.44Å; H81-S88 PolarHBondContact NE2-OG 2.82Å; S88-F101 CarbonylContact O-C 3.46Å; S88-F101 VanDerWaalsContact O-CA 3.29Å; S88-F101 WeakPolarHBondContact O-CA 3.28Å; S88-F101 WeakPolarHBondContact O-CB 3.07Å; S88-F102 VanDerWaalsContact CB-CZ 3.5Å; S88-F102 PolarHBondContact N-O 3.22Å; S88-F102 PolarHBondContact O-N 2.99Å; S88-Y115 VanDerWaalsContact OG-CB 3.31Å; S88-Y115 WeakPolarHBondContact OG-CB 3.3Å; S88-T116 CarbonylContact C-O 3.49Å; S88-T116 VanDerWaalsContact CA-O 3.29Å; S88-T116 WeakPolarHBondContact CA-O 3.47Å; S88-T116 PolarHBondContact OG-O 2.94Å
89M98.8Very high98.1Very high0 Ų036.6 Ų36.60%022%0.216CC..EExtended strand (participates in β ladder)trans-67.9136.6-179.9-67.9-56.3-63.200111.3T24 F71 N97 G98 Q100 F101 F102 Y115 T116 F118T24-M89 HydrophobicContact CG2-CG 3.51Å; T24-M89 HydrophobicContact CG2-SD 3.65Å; F71-M89 HydrophobicContact CE1-CE 4.39Å; F71-M89 HydrophobicContact CZ-CE 4.07Å; M89-N97 VanDerWaalsContact CB-OD1 3.27Å; M89-N97 WeakPolarHBondContact CB-OD1 3.48Å; M89-N97 HydrophobicContact CE-CB 4.16Å; M89-G98 VanDerWaalsContact CE-O 3.25Å; M89-G98 WeakPolarHBondContact CE-O 3.1Å; M89-Q100 VanDerWaalsContact CE-O 3.29Å; M89-Q100 WeakPolarHBondContact CE-O 3.31Å; M89-F101 HydrophobicContact SD-CB 4.43Å; M89-F102 WeakPolarHBondContact O-CE1 3.28Å; M89-Y115 VanDerWaalsContact O-CD1 3.26Å; M89-Y115 WeakPolarHBondContact O-CD1 3.18Å; M89-T116 PolarHBondContact N-O 2.85Å; M89-F118 HydrophobicContact CG-CD1 3.93Å; M89-F118 HydrophobicContact CG-CE1 4.05Å; M89-F118 HydrophobicContact SD-CD1 3.87Å; M89-F118 HydrophobicContact SD-CE1 3.48Å; M89-F118 WeakPolarHBondContact SD-CE1 3.2Å; M89-F118 HydrophobicContact SD-CZ 4.13Å
90A98.5Very high98.1Very high13 Ų1337 Ų3711%0.10722%0.217CC..  trans-92.9125.1166.300000108.4Q52 Q100 F102Q52-A90 HydrophobicContact CG-CB 4.22Å; A90-Q100 HydrophobicContact CB-CB 3.84Å; A90-Q100 PolarHBondContact N-O 3.03Å; A90-F102 HydrophobicContact CB-CD1 4.02Å
91N97.3Very high98.1Very high26 Ų2631.3 Ų31.314%0.13919%0.193CC..  trans-135.3170.8-179.566.938.9000111.1D73 G93 T96 N97 Y115D73-N91 PolarHBondContact OD1-ND2 2.9Å; N91-G93 VanDerWaalsContact C-N 3.35Å; N91-G93 PolarHBondContact OD1-N 2.86Å; N91-G93 VanDerWaalsContact OD1-N 3.14Å; N91-G93 PolarHBondContact OD1-O 2.98Å; N91-T96 WeakPolarHBondContact CB-O 3.28Å; N91-N97 WeakPolarHBondContact CB-OD1 3.38Å; N91-N97 PolarHBondContact ND2-OD1 2.8Å; N91-N97 VanDerWaalsContact ND2-OD1 3.12Å; N91-Y115 WeakPolarHBondContact OD1-CE1 3.49Å
92S94.9Very high98.1Very high117 Ų11731.8 Ų31.882%0.81820%0.195SC*.SBendtrans-98.623.1179.1-610000112.5T96S92-T96 WeakPolarHBondContact CA-OG1 3.46Å; S92-T96 PolarHBondContact N-OG1 3.11Å
93G95.8Very high98.2Very high25 Ų2527.1 Ų27.126%0.25817%0.17SC..SBendtrans127177.2-171.900000112.5N91 N95 T96N91-G93 VanDerWaalsContact C-N 3.35Å; N91-G93 PolarHBondContact OD1-N 2.86Å; N91-G93 VanDerWaalsContact OD1-N 3.14Å; N91-G93 PolarHBondContact OD1-O 2.98Å; G93-N95 PolarHBondContact O-N 3.39Å; G93-T96 PolarHBondContact N-OG1 3.07Å; G93-T96 VanDerWaalsContact N-OG1 3.17Å; G93-T96 PolarHBondContact O-N 2.81Å; G93-T96 PolarHBondContact O-OG1 2.91Å
94P97.7Very high98.2Very high110 Ų11024.6 Ų24.671%0.71415%0.152SC*.THydrogen-bonded Turntrans-53.8134-174.5-26.634.8000112.8D73 T96D73-P94 WeakPolarHBondContact OD2-CA 3.4Å; P94-T96 VanDerWaalsContact C-N 3.27Å; P94-T96 PolarHBondContact O-N 2.75Å
95N97.9Very high98.2Very high83 Ų8322 Ų2244%0.44414%0.142SC..THydrogen-bonded Turntrans59.731177-53.4-65.8000114.6F71 S72 D73 G93F71-N95 CarbonylContact O-C 3.55Å; S72-N95 VanDerWaalsContact CA-OD1 3.27Å; S72-N95 WeakPolarHBondContact CA-OD1 3.44Å; S72-N95 WeakPolarHBondContact CB-OD1 3.33Å; D73-N95 PolarHBondContact N-OD1 3.11Å; D73-N95 PolarHBondContact OD2-N 2.78Å; G93-N95 PolarHBondContact O-N 3.39Å
96T98.2Very high98.2Very high30 Ų3023.9 Ų23.918%0.18416%0.155CC..  trans-113.933.6177.364.30000113.2H70 N91 S92 G93 P94H70-T96 PolarHBondContact CD2-O 2.83Å; N91-T96 WeakPolarHBondContact CB-O 3.28Å; S92-T96 WeakPolarHBondContact CA-OG1 3.46Å; S92-T96 PolarHBondContact N-OG1 3.11Å; G93-T96 PolarHBondContact N-OG1 3.07Å; G93-T96 VanDerWaalsContact N-OG1 3.17Å; G93-T96 PolarHBondContact O-N 2.81Å; G93-T96 PolarHBondContact O-OG1 2.91Å; P94-T96 VanDerWaalsContact C-N 3.27Å; P94-T96 PolarHBondContact O-N 2.75Å
97N98.6Very high98.2Very high0 Ų026 Ų260%017%0.173CC..BIsolated β-bridgetrans-68.8137.2179-63.3-46000110.8H70 F71 S72 D73 M89 N91H70-N97 WeakPolarHBondContact CA-O 3.3Å; F71-N97 HydrophobicContact CD1-CB 3.78Å; F71-N97 WeakPolarHBondContact CD1-O 3.43Å; F71-N97 HydrophobicContact CD2-CB 3.99Å; F71-N97 HydrophobicContact CE1-CB 3.43Å; F71-N97 VanDerWaalsContact CE1-CB 3.43Å; F71-N97 HydrophobicContact CE2-CB 3.65Å; F71-N97 HydrophobicContact CG-CB 4.05Å; F71-N97 HydrophobicContact CZ-CB 3.37Å; F71-N97 PolarHBondContact N-O 3.24Å; F71-N97 WeakPolarHBondContact O-CB 3.4Å; F71-N97 PolarHBondContact O-N 2.82Å; S72-N97 PolarHBondContact O-ND2 3.2Å; D73-N97 PolarHBondContact OD1-ND2 2.85Å; D73-N97 PolarHBondContact OD1-OD1 2.95Å; M89-N97 VanDerWaalsContact CB-OD1 3.27Å; M89-N97 WeakPolarHBondContact CB-OD1 3.48Å; M89-N97 HydrophobicContact CE-CB 4.16Å; N91-N97 WeakPolarHBondContact CB-OD1 3.38Å; N91-N97 PolarHBondContact ND2-OD1 2.8Å; N91-N97 VanDerWaalsContact ND2-OD1 3.12Å
98G98.5Very high98.2Very high7 Ų727.3 Ų27.37%0.07218%0.18CC..  trans-127.4-121.5175.600000110.5N27 F71 M89N27-G98 PolarHBondContact ND2-O 2.91Å; F71-G98 WeakPolarHBondContact CE1-O 3.5Å; M89-G98 VanDerWaalsContact CE-O 3.25Å; M89-G98 WeakPolarHBondContact CE-O 3.1Å
99S98.5Very high98.1Very high0 Ų031.7 Ų31.70%021%0.208CC..SBendtrans-104.9-15.7174.4580000114.4Y36 Y37 G54 G63 T64Y36-S99 WeakPolarHBondContact CE1-OG 3.26Å; Y36-S99 PolarHBondContact OH-OG 3.5Å; Y36-S99 VanDerWaalsContact OH-OG 3.14Å; Y37-S99 WeakPolarHBondContact CE1-O 3.48Å; Y37-S99 PolarHBondContact OH-O 2.96Å; G54-S99 CarbonylContact O-C 3.33Å; G54-S99 VanDerWaalsContact O-CB 3.31Å; G54-S99 WeakPolarHBondContact O-CB 3.19Å; G54-S99 PolarHBondContact O-OG 3.24Å; G63-S99 WeakPolarHBondContact CA-OG 3.29Å; T64-S99 PolarHBondContact N-OG 3.15Å; T64-S99 VanDerWaalsContact O-CB 3.3Å; T64-S99 WeakPolarHBondContact O-CB 3.5Å
100Q98.8Very high98.1Very high20 Ų2035 Ų359%0.09323%0.231CC..  trans-72.8140.9-176.1-64.1-169.141.500111.5H43 T53 D55 G60 G62 M89 A90H43-Q100 PolarHBondContact NE2-OE1 2.96Å; H43-Q100 VanDerWaalsContact NE2-OE1 3.15Å; T53-Q100 VanDerWaalsContact O-CA 3.3Å; T53-Q100 WeakPolarHBondContact O-CA 3.4Å; D55-Q100 HydrophobicContact CB-CG 3.91Å; G60-Q100 VanDerWaalsContact C-NE2 3.32Å; G60-Q100 PolarHBondContact O-NE2 2.98Å; G60-Q100 VanDerWaalsContact O-NE2 3.09Å; G62-Q100 PolarHBondContact O-NE2 2.96Å; M89-Q100 VanDerWaalsContact CE-O 3.29Å; M89-Q100 WeakPolarHBondContact CE-O 3.31Å; A90-Q100 HydrophobicContact CB-CB 3.84Å; A90-Q100 PolarHBondContact N-O 3.03Å
101F98.9Very high98.1Very high0 Ų035.1 Ų35.10%023%0.23CC..EExtended strand (participates in β ladder)trans-144.5163.4176.367.5-86.8000110.3L5 F28 Y37 Q52 T53 V87 S88 M89 I103 F118 I148L5-F101 HydrophobicContact CD1-CE2 4.18Å; L5-F101 HydrophobicContact CD1-CZ 3.96Å; F28-F101 HydrophobicContact CD2-CD1 4.4Å; F28-F101 AromaticContact CE2-CD1 3.94Å; F28-F101 HydrophobicContact CE2-CD1 3.94Å; F28-F101 AromaticContact CE2-CE1 3.7Å; F28-F101 HydrophobicContact CE2-CE1 3.7Å; F28-F101 HydrophobicContact CE2-CE2 4.5Å; F28-F101 HydrophobicContact CE2-CG 4.45Å; F28-F101 AromaticContact CE2-CZ 3.99Å; F28-F101 HydrophobicContact CE2-CZ 3.99Å; Y37-F101 HydrophobicContact CD1-CE1 4.29Å; Y37-F101 HydrophobicContact CE1-CD1 4.3Å; Y37-F101 AromaticContact CE1-CE1 3.96Å; Y37-F101 HydrophobicContact CE1-CE1 3.96Å; Q52-F101 WeakPolarHBondContact CA-O 3.32Å; T53-F101 HydrophobicContact CG2-CD1 4.33Å; T53-F101 HydrophobicContact CG2-CD2 4.31Å; T53-F101 HydrophobicContact CG2-CE1 3.7Å; T53-F101 HydrophobicContact CG2-CE2 3.68Å; T53-F101 HydrophobicContact CG2-CZ 3.34Å; T53-F101 PolarHBondContact N-O 3.37Å; T53-F101 PolarHBondContact O-N 2.81Å; T53-F101 VanDerWaalsContact O-N 3.11Å; V87-F101 HydrophobicContact CG1-CD2 3.91Å; V87-F101 HydrophobicContact CG1-CE2 4.49Å; S88-F101 CarbonylContact O-C 3.46Å; S88-F101 VanDerWaalsContact O-CA 3.29Å; S88-F101 WeakPolarHBondContact O-CA 3.28Å; S88-F101 WeakPolarHBondContact O-CB 3.07Å; M89-F101 HydrophobicContact SD-CB 4.43Å; F101-I103 HydrophobicContact CE2-CG1 4.46Å; F101-F118 HydrophobicContact CB-CE1 3.98Å; F101-F118 HydrophobicContact CB-CZ 4.07Å; F101-F118 HydrophobicContact CG-CZ 4.33Å; F101-I148 HydrophobicContact CZ-CD1 4.3Å
102F98.8Very high98.1Very high10 Ų1035.6 Ų35.64%0.04423%0.232CC..EExtended strand (participates in β ladder)trans-131.6157.5174.363.1-99.2000112.3I50 V51 Q52 H81 V87 S88 M89 A90 T104 L111 Y115I50-F102 HydrophobicContact CB-CB 4.15Å; I50-F102 HydrophobicContact CB-CD2 4.07Å; I50-F102 HydrophobicContact CB-CG 4.34Å; I50-F102 HydrophobicContact CD1-CB 3.94Å; I50-F102 HydrophobicContact CD1-CG 4.49Å; I50-F102 HydrophobicContact CG2-CD2 3.58Å; I50-F102 HydrophobicContact CG2-CE2 4.01Å; I50-F102 HydrophobicContact CG2-CG 4.25Å; V51-F102 CarbonylContact O-C 3.6Å; V51-F102 WeakPolarHBondContact O-CA 3.44Å; V51-F102 VanDerWaalsContact O-CB 3.28Å; V51-F102 WeakPolarHBondContact O-CB 3.47Å; Q52-F102 HydrophobicContact CB-CB 4.09Å; Q52-F102 HydrophobicContact CG-CB 4.42Å; H81-F102 AromaticContact CD2-CE2 4Å; H81-F102 AromaticContact NE2-CE2 3.94Å; H81-F102 AromaticContact NE2-CZ 3.86Å; V87-F102 WeakPolarHBondContact CA-O 3.26Å; S88-F102 VanDerWaalsContact CB-CZ 3.5Å; S88-F102 PolarHBondContact N-O 3.22Å; S88-F102 PolarHBondContact O-N 2.99Å; M89-F102 WeakPolarHBondContact O-CE1 3.28Å; A90-F102 HydrophobicContact CB-CD1 4.02Å; F102-T104 HydrophobicContact CD2-CG2 4.4Å; F102-T104 HydrophobicContact CE2-CG2 4.18Å; F102-L111 HydrophobicContact CE2-CD1 3.87Å; F102-L111 HydrophobicContact CZ-CD1 3.89Å; F102-Y115 HydrophobicContact CE1-CD1 4.21Å; F102-Y115 HydrophobicContact CE1-CG 4.1Å; F102-Y115 HydrophobicContact CZ-CD2 4.42Å; F102-Y115 HydrophobicContact CZ-CG 4.17Å
103I98.9Very high98.2Very high6 Ų634.6 Ų34.63%0.03122%0.217CC..EExtended strand (participates in β ladder)trans-116.4129.4172.8-55.9171.2000107.8L12 L14 I50 V51 V86 V87 F101 V121 L128L12-I103 HydrophobicContact CD1-CD1 4.09Å; L14-I103 HydrophobicContact CD2-CD1 4.33Å; I50-I103 CarbonylContact C-O 3.59Å; I50-I103 VanDerWaalsContact CA-O 3.3Å; I50-I103 WeakPolarHBondContact CA-O 3.07Å; V51-I103 HydrophobicContact CG1-CB 3.86Å; V51-I103 PolarHBondContact N-O 3.17Å; V51-I103 PolarHBondContact O-N 3.35Å; V86-I103 WeakPolarHBondContact O-CA 2.98Å; V87-I103 HydrophobicContact CG2-CG1 4.24Å; F101-I103 HydrophobicContact CE2-CG1 4.46Å; I103-V121 HydrophobicContact CD1-CG2 4.43Å; I103-V121 HydrophobicContact CG2-CG2 3.76Å; I103-L128 HydrophobicContact CB-CD1 4.34Å; I103-L128 HydrophobicContact CG2-CD1 3.82Å; I103-L128 HydrophobicContact CG2-CD2 3.96Å
104T98.9Very high98.3Very high0 Ų039.2 Ų39.20%023%0.23CC..EExtended strand (participates in β ladder)trans-74.1140.6179.460.40000112.1I50 H81 S83 G85 V86 F102 S106 Q108I50-T104 HydrophobicContact CG2-CG2 4.27Å; H81-T104 HydrophobicContact CB-CG2 4.37Å; S83-T104 PolarHBondContact O-OG1 2.85Å; G85-T104 PolarHBondContact N-O 2.89Å; G85-T104 PolarHBondContact N-OG1 3.06Å; V86-T104 HydrophobicContact CB-CG2 4.12Å; V86-T104 WeakPolarHBondContact CB-OG1 3.29Å; V86-T104 PolarHBondContact N-OG1 3.5Å; V86-T104 PolarHBondContact O-N 3Å; F102-T104 HydrophobicContact CD2-CG2 4.4Å; F102-T104 HydrophobicContact CE2-CG2 4.18Å; T104-S106 WeakPolarHBondContact CB-O 3.31Å; T104-Q108 HydrophobicContact CG2-CG 4.32Å
105Y98.7Very high98.4Very high6 Ų637.2 Ų37.22%0.02421%0.209CC..SBendtrans-89.4-22.8169.4-70-48000113.2N45 I46 F49 V51 R84 L128 L131 E132N45-Y105 WeakPolarHBondContact OD1-CE2 3.42Å; N45-Y105 PolarHBondContact OD1-OH 3.46Å; I46-Y105 WeakPolarHBondContact O-CD2 3.43Å; F49-Y105 PolarHBondContact O-N 3.24Å; V51-Y105 HydrophobicContact CB-CE1 4.39Å; V51-Y105 HydrophobicContact CB-CE2 3.94Å; V51-Y105 VanDerWaalsContact CB-OH 3.3Å; V51-Y105 WeakPolarHBondContact CB-OH 3.37Å; V51-Y105 HydrophobicContact CG1-CE1 4.08Å; V51-Y105 HydrophobicContact CG1-CE2 4.44Å; R84-Y105 WeakPolarHBondContact CB-O 3.29Å; R84-Y105 WeakPolarHBondContact CG-O 3.43Å; R84-Y105 PolarHBondContact NH1-O 3.35Å; Y105-L128 HydrophobicContact CD1-CD1 4.01Å; Y105-L128 HydrophobicContact CD1-CD2 4.48Å; Y105-L128 HydrophobicContact CD1-CG 3.92Å; Y105-L128 HydrophobicContact CE1-CD1 3.51Å; Y105-L128 HydrophobicContact CE1-CG 3.76Å; Y105-L128 VanDerWaalsContact CE1-O 3.31Å; Y105-L128 WeakPolarHBondContact CE1-O 3.35Å; Y105-L131 VanDerWaalsContact OH-C 3.24Å; Y105-L131 WeakPolarHBondContact OH-CB 3.45Å; Y105-E132 WeakPolarHBondContact CB-OE1 3.46Å; Y105-E132 HydrophobicContact CD1-CB 3.78Å; Y105-E132 HydrophobicContact CD1-CG 4.05Å; Y105-E132 HydrophobicContact CD2-CB 4.2Å; Y105-E132 HydrophobicContact CD2-CG 3.82Å; Y105-E132 HydrophobicContact CE1-CB 3.54Å; Y105-E132 HydrophobicContact CE1-CG 4.2Å; Y105-E132 HydrophobicContact CE2-CB 3.97Å; Y105-E132 HydrophobicContact CE2-CG 3.98Å; Y105-E132 HydrophobicContact CG-CB 4.09Å; Y105-E132 HydrophobicContact CG-CG 3.84Å; Y105-E132 VanDerWaalsContact CZ-CA 3.43Å; Y105-E132 WeakPolarHBondContact OH-CA 3.45Å; Y105-E132 PolarHBondContact OH-N 2.93Å; Y105-E132 VanDerWaalsContact OH-N 3.12Å
106S98.2Very high98.4Very high42 Ų4233.2 Ų33.229%0.29419%0.188SC..SBendtrans-151.3179.2179.570.50000110G48 T104 Q108G48-S106 PolarHBondContact O-OG 3.49Å; T104-S106 WeakPolarHBondContact CB-O 3.31Å; S106-Q108 WeakPolarHBondContact O-CG 3.44Å; S106-Q108 PolarHBondContact O-N 3.22Å; S106-Q108 PolarHBondContact OG-NE2 3.21Å
107A98.5Very high98.5Very high50 Ų5032.2 Ų32.241%0.41318%0.181SC..  trans-62.6130.7174.200000111.5H81 D82H81-A107 CarbonylContact O-C 3.55Å; H81-A107 VanDerWaalsContact O-CA 3.32Å; H81-A107 WeakPolarHBondContact O-CA 3.27Å; D82-A107 WeakPolarHBondContact O-CB 3.49Å
108Q98.6Very high98.5Very high29 Ų2932.2 Ų32.214%0.13618%0.181CC..  trans-131.360.8-178.4-61.1-54.7-35.900112.5G48 F49 H81 T104 S106 S110 L111G48-Q108 PolarHBondContact O-NE2 2.83Å; F49-Q108 HydrophobicContact CD2-CG 3.8Å; F49-Q108 VanDerWaalsContact CD2-OE1 3.24Å; F49-Q108 HydrophobicContact CE2-CB 4.43Å; F49-Q108 HydrophobicContact CE2-CG 3.92Å; H81-Q108 HydrophobicContact CB-CB 4Å; H81-Q108 WeakPolarHBondContact CB-O 3.32Å; H81-Q108 CarbonylContact O-C 3.43Å; H81-Q108 PolarHBondContact O-N 2.8Å; T104-Q108 HydrophobicContact CG2-CG 4.32Å; S106-Q108 WeakPolarHBondContact O-CG 3.44Å; S106-Q108 PolarHBondContact O-N 3.22Å; S106-Q108 PolarHBondContact OG-NE2 3.21Å; Q108-S110 PolarHBondContact O-N 3.27Å; Q108-L111 HydrophobicContact CB-CB 4.49Å; Q108-L111 HydrophobicContact CB-CD1 3.6Å; Q108-L111 HydrophobicContact CB-CG 3.88Å; Q108-L111 HydrophobicContact CG-CD1 4.21Å; Q108-L111 WeakPolarHBondContact O-CB 3.47Å; Q108-L111 PolarHBondContact O-N 3.26Å
109P97.8Very high98.5Very high91 Ų9131.9 Ų31.959%0.59118%0.178SC*.G310 helixtrans-60.2-19.3-175.725.3-35.7000113.8L111 D112P109-L111 PolarHBondContact O-N 3.41Å; P109-D112 WeakPolarHBondContact O-CB 3.17Å; P109-D112 PolarHBondContact O-N 3.44Å
110S97.7Very high98.5Very high71 Ų7136.1 Ų36.150%0.49720%0.196SC..G310 helixtrans-65.6-15.9174.370.30000114.1Q108 K114Q108-S110 PolarHBondContact O-N 3.27Å; S110-K114 WeakPolarHBondContact O-CD 3.35Å; S110-K114 WeakPolarHBondContact O-CE 3.44Å; S110-K114 PolarHBondContact O-NZ 3.19Å
111L98.3Very high98.4Very high15 Ų1535.5 Ų35.58%0.07919%0.194CC..G310 helixtrans-94.3-12.2178.1-54.9-176.7000112.9F49 I50 H81 F102 Q108 P109 K114 Y115F49-L111 HydrophobicContact CE2-CD1 3.87Å; F49-L111 HydrophobicContact CE2-CD2 4.37Å; F49-L111 HydrophobicContact CE2-CG 4.36Å; F49-L111 HydrophobicContact CZ-CD1 4.05Å; F49-L111 HydrophobicContact CZ-CD2 4.13Å; I50-L111 HydrophobicContact CG2-CD1 4.48Å; H81-L111 PolarHBondContact CE1-O 2.64Å; F102-L111 HydrophobicContact CE2-CD1 3.87Å; F102-L111 HydrophobicContact CZ-CD1 3.89Å; Q108-L111 HydrophobicContact CB-CB 4.49Å; Q108-L111 HydrophobicContact CB-CD1 3.6Å; Q108-L111 HydrophobicContact CB-CG 3.88Å; Q108-L111 HydrophobicContact CG-CD1 4.21Å; Q108-L111 WeakPolarHBondContact O-CB 3.47Å; Q108-L111 PolarHBondContact O-N 3.26Å; P109-L111 PolarHBondContact O-N 3.41Å; L111-K114 PolarHBondContact O-N 3.11Å; L111-Y115 HydrophobicContact CB-CD2 3.92Å; L111-Y115 HydrophobicContact CB-CE2 4.41Å; L111-Y115 HydrophobicContact CD2-CD2 4.04Å; L111-Y115 HydrophobicContact CD2-CE2 3.68Å; L111-Y115 HydrophobicContact CG-CD2 4.48Å; L111-Y115 PolarHBondContact O-N 3.17Å
112D97.9Very high98.4Very high35 Ų3538.5 Ų38.519%0.18721%0.209CC..THydrogen-bonded Turntrans-60.5141.8179.9-67.6-13.7000111K80 H81 P109 K114K80-D112 WeakPolarHBondContact CA-OD1 3.43Å; H81-D112 IonicContact CE1-OD1 2.8Å; H81-D112 IonicContact CG-OD1 3.55Å; H81-D112 PolarHBondContact N-OD1 3.4Å; H81-D112 IonicContact ND1-OD1 3.95Å; H81-D112 PolarHBondContact ND1-OD1 3.13Å; P109-D112 WeakPolarHBondContact O-CB 3.17Å; P109-D112 PolarHBondContact O-N 3.44Å; D112-K114 PolarHBondContact O-N 3.22Å
113L97.9Very high98.3Very high96 Ų9642.5 Ų42.550%0.50323%0.231SC..THydrogen-bonded Turntrans55.622.2-178-53.3176.7000114.1L75 E77L75-L113 HydrophobicContact CB-CD2 4.4Å; L75-L113 VanDerWaalsContact CD1-O 3.3Å; L75-L113 WeakPolarHBondContact CD1-O 3.34Å; E77-L113 HydrophobicContact CG-CD2 4.35Å
114K98.1Very high98.3Very high122 Ų12242.7 Ų42.753%0.5323%0.234SC..THydrogen-bonded Turntrans-122.3-32.2172-63.4176.2-172.4165.20112.7S110 L111 D112S110-K114 WeakPolarHBondContact O-CD 3.35Å; S110-K114 WeakPolarHBondContact O-CE 3.44Å; S110-K114 PolarHBondContact O-NZ 3.19Å; L111-K114 PolarHBondContact O-N 3.11Å; D112-K114 PolarHBondContact O-N 3.22Å
115Y98.6Very high98.2Very high68 Ų6846.7 Ų46.727%0.26725%0.252SS..SBendtrans-125.5140.3-179.9-57.8-81.6000109.8S88 M89 N91 F102 L111 I117S88-Y115 VanDerWaalsContact OG-CB 3.31Å; S88-Y115 WeakPolarHBondContact OG-CB 3.3Å; M89-Y115 VanDerWaalsContact O-CD1 3.26Å; M89-Y115 WeakPolarHBondContact O-CD1 3.18Å; N91-Y115 WeakPolarHBondContact OD1-CE1 3.49Å; F102-Y115 HydrophobicContact CE1-CD1 4.21Å; F102-Y115 HydrophobicContact CE1-CG 4.1Å; F102-Y115 HydrophobicContact CZ-CD2 4.42Å; F102-Y115 HydrophobicContact CZ-CG 4.17Å; L111-Y115 HydrophobicContact CB-CD2 3.92Å; L111-Y115 HydrophobicContact CB-CE2 4.41Å; L111-Y115 HydrophobicContact CD2-CD2 4.04Å; L111-Y115 HydrophobicContact CD2-CE2 3.68Å; L111-Y115 HydrophobicContact CG-CD2 4.48Å; L111-Y115 PolarHBondContact O-N 3.17Å; Y115-I117 PolarHBondContact O-N 3.21Å
116T98.7Very high98.2Very high0 Ų052.4 Ų52.40%028%0.283CS..  trans-77.2106.7-177.5-61.30000109.8T24 D73 E74 S88 M89 F118T24-T116 HydrophobicContact CG2-CG2 4.18Å; T24-T116 WeakPolarHBondContact OG1-CG2 3.37Å; D73-T116 VanDerWaalsContact CA-OG1 3.32Å; D73-T116 WeakPolarHBondContact CA-OG1 3.46Å; D73-T116 WeakPolarHBondContact CB-OG1 3.26Å; D73-T116 PolarHBondContact OD1-OG1 2.9Å; E74-T116 HydrophobicContact CB-CG2 3.84Å; E74-T116 PolarHBondContact N-OG1 2.92Å; S88-T116 CarbonylContact C-O 3.49Å; S88-T116 VanDerWaalsContact CA-O 3.29Å; S88-T116 WeakPolarHBondContact CA-O 3.47Å; S88-T116 PolarHBondContact OG-O 2.94Å; M89-T116 PolarHBondContact N-O 2.85Å; T116-F118 PolarHBondContact O-N 2.78Å
117I98.8Very high98.2Very high8 Ų850.9 Ų50.94%0.04127%0.272CS..EExtended strand (participates in β ladder)trans-72124.5167.9-62.8162.7000107.7F17 C21 L79 H81 V86 V87 Y115F17-I117 HydrophobicContact CD2-CG2 4.47Å; F17-I117 HydrophobicContact CE2-CG2 4.06Å; C21-I117 PolarHBondContact SG-O 2.77Å; L79-I117 VanDerWaalsContact C-CD1 3.48Å; L79-I117 HydrophobicContact CB-CB 4.08Å; L79-I117 HydrophobicContact CB-CD1 3.95Å; L79-I117 HydrophobicContact CB-CG2 4.32Å; L79-I117 HydrophobicContact CD1-CB 4.25Å; L79-I117 HydrophobicContact CD1-CG2 4.36Å; L79-I117 VanDerWaalsContact CD1-O 3.32Å; L79-I117 WeakPolarHBondContact CD1-O 3.38Å; L79-I117 HydrophobicContact CD2-CG2 4Å; L79-I117 HydrophobicContact CG-CG2 4.49Å; H81-I117 VanDerWaalsContact CE1-CG1 3.49Å; H81-I117 WeakPolarHBondContact CE1-CG1 3.3Å; H81-I117 WeakPolarHBondContact NE2-CG1 3.49Å; V86-I117 HydrophobicContact CG1-CB 4.31Å; V86-I117 HydrophobicContact CG1-CD1 4.02Å; V86-I117 HydrophobicContact CG1-CG1 3.81Å; V86-I117 HydrophobicContact CG1-CG2 3.58Å; V87-I117 WeakPolarHBondContact O-CA 3.16Å; Y115-I117 PolarHBondContact O-N 3.21Å
118F98.6Very high98.2Very high0 Ų048.5 Ų48.50%025%0.252CS..EExtended strand (participates in β ladder)trans-131.21.8-177.971.4-84.7000113.5I16 F17 C21 T24 F28 V87 M89 F101 T116I16-F118 HydrophobicContact CD1-CD2 4.45Å; I16-F118 HydrophobicContact CD1-CE2 4.24Å; I16-F118 HydrophobicContact CG2-CD2 4.39Å; F17-F118 PolarHBondContact N-O 2.82Å; C21-F118 HydrophobicContact CB-CB 4.04Å; T24-F118 HydrophobicContact CG2-CB 3.58Å; T24-F118 HydrophobicContact CG2-CD1 3.73Å; T24-F118 HydrophobicContact CG2-CD2 4.21Å; T24-F118 HydrophobicContact CG2-CE1 4.47Å; T24-F118 HydrophobicContact CG2-CG 3.57Å; F28-F118 HydrophobicContact CB-CD2 4.35Å; F28-F118 HydrophobicContact CB-CE2 3.82Å; F28-F118 HydrophobicContact CB-CZ 4.47Å; F28-F118 AromaticContact CD1-CE2 3.85Å; F28-F118 HydrophobicContact CD1-CE2 3.85Å; F28-F118 AromaticContact CD2-CE2 3.52Å; F28-F118 HydrophobicContact CD2-CE2 3.52Å; F28-F118 AromaticContact CD2-CZ 3.62Å; F28-F118 HydrophobicContact CD2-CZ 3.62Å; F28-F118 HydrophobicContact CE1-CE2 4.29Å; F28-F118 HydrophobicContact CE2-CE2 4Å; F28-F118 AromaticContact CE2-CZ 3.98Å; F28-F118 HydrophobicContact CE2-CZ 3.98Å; F28-F118 HydrophobicContact CG-CD2 4.35Å; F28-F118 AromaticContact CG-CE2 3.44Å; F28-F118 HydrophobicContact CG-CE2 3.44Å; F28-F118 VanDerWaalsContact CG-CE2 3.44Å; F28-F118 HydrophobicContact CG-CZ 4.04Å; F28-F118 HydrophobicContact CZ-CE2 4.36Å; V87-F118 HydrophobicContact CG1-CD1 4.48Å; V87-F118 HydrophobicContact CG1-CE1 3.74Å; V87-F118 HydrophobicContact CG1-CE2 4.09Å; V87-F118 HydrophobicContact CG1-CZ 3.51Å; V87-F118 PolarHBondContact O-N 3.38Å; M89-F118 HydrophobicContact CG-CD1 3.93Å; M89-F118 HydrophobicContact CG-CE1 4.05Å; M89-F118 HydrophobicContact SD-CD1 3.87Å; M89-F118 HydrophobicContact SD-CE1 3.48Å; M89-F118 WeakPolarHBondContact SD-CE1 3.2Å; M89-F118 HydrophobicContact SD-CZ 4.13Å; F101-F118 HydrophobicContact CB-CE1 3.98Å; F101-F118 HydrophobicContact CB-CZ 4.07Å; F101-F118 HydrophobicContact CG-CZ 4.33Å; T116-F118 PolarHBondContact O-N 2.78Å
119G98.5Very high98.2Very high0 Ų054 Ų540%027%0.273CS..EExtended strand (participates in β ladder)trans-169.3-177175.500000113.5E15 V87E15-G119 CarbonylContact O-C 3.58Å; E15-G119 WeakPolarHBondContact O-CA 3.33Å; V87-G119 WeakPolarHBondContact CB-O 3.46Å; V87-G119 PolarHBondContact N-O 2.79Å; V87-G119 PolarHBondContact O-N 3.01Å
120K98.4Very high98.2Very high89 Ų8954.2 Ų54.239%0.38727%0.266SS..EExtended strand (participates in β ladder)trans-147.7151.5172.964.6179.7175.2-177.50111L14 E15 F17 G85 I122L14-K120 CarbonylContact C-O 3.44Å; L14-K120 VanDerWaalsContact CA-O 3.26Å; L14-K120 WeakPolarHBondContact CA-O 3.23Å; E15-K120 HydrophobicContact CB-CG 4.24Å; E15-K120 PolarHBondContact N-O 3.14Å; E15-K120 PolarHBondContact O-N 3.37Å; E15-K120 WeakPolarHBondContact OE2-CE 3.33Å; E15-K120 IonicContact OE2-NZ 3.27Å; E15-K120 PolarHBondContact OE2-NZ 3.38Å; F17-K120 HydrophobicContact CE1-CD 4.21Å; F17-K120 HydrophobicContact CE1-CG 4Å; F17-K120 HydrophobicContact CZ-CB 4.01Å; F17-K120 HydrophobicContact CZ-CD 3.94Å; F17-K120 HydrophobicContact CZ-CG 3.74Å; G85-K120 CarbonylContact O-C 3.6Å; G85-K120 VanDerWaalsContact O-CA 3.24Å; G85-K120 WeakPolarHBondContact O-CA 3.4Å; K120-I122 HydrophobicContact CD-CG2 4.47Å; K120-I122 HydrophobicContact CG-CG2 4.07Å; K120-I122 PolarHBondContact O-N 2.74Å
121V98.5Very high98.2Very high7 Ų750.9 Ų50.94%0.04224%0.243CC..EExtended strand (participates in β ladder)trans-65.9128.4166.7-179.60000108.3K13 L14 G85 I103 D123 F125 L128K13-V121 CarbonylContact O-C 3.48Å; K13-V121 WeakPolarHBondContact O-CA 3.22Å; L14-V121 HydrophobicContact CD2-CB 4.26Å; L14-V121 HydrophobicContact CD2-CG2 3.56Å; G85-V121 PolarHBondContact O-N 2.98Å; I103-V121 HydrophobicContact CD1-CG2 4.43Å; I103-V121 HydrophobicContact CG2-CG2 3.76Å; V121-D123 VanDerWaalsContact CG1-O 3.31Å; V121-D123 WeakPolarHBondContact CG1-O 3.25Å; V121-F125 HydrophobicContact CB-CE1 4.29Å; V121-F125 HydrophobicContact CB-CE2 4.4Å; V121-F125 HydrophobicContact CB-CZ 3.99Å; V121-F125 HydrophobicContact CG1-CD1 4.47Å; V121-F125 HydrophobicContact CG1-CD2 4.17Å; V121-F125 HydrophobicContact CG1-CE1 4.23Å; V121-F125 HydrophobicContact CG1-CE2 3.9Å; V121-F125 HydrophobicContact CG1-CG 4.45Å; V121-F125 HydrophobicContact CG1-CZ 3.94Å; V121-F125 WeakPolarHBondContact O-CZ 3.31Å; V121-L128 HydrophobicContact CG2-CD2 4.35Å
122I97.3Very high98.2Very high63 Ų6351.4 Ų51.432%0.32325%0.245SC..EExtended strand (participates in β ladder)trans-114.9-18.7176.456.4168.2000112.6K13 E15 K120K13-I122 HydrophobicContact CB-CG1 4.14Å; K13-I122 HydrophobicContact CD-CD1 4.16Å; K13-I122 HydrophobicContact CD-CG1 4.35Å; K13-I122 HydrophobicContact CG-CD1 4.02Å; K13-I122 HydrophobicContact CG-CG1 3.95Å; K13-I122 WeakPolarHBondContact O-CG1 3.2Å; K13-I122 PolarHBondContact O-N 3.39Å; E15-I122 HydrophobicContact CB-CD1 4.25Å; E15-I122 HydrophobicContact CB-CG2 3.58Å; K120-I122 HydrophobicContact CD-CG2 4.47Å; K120-I122 HydrophobicContact CG-CG2 4.07Å; K120-I122 PolarHBondContact O-N 2.74Å
123D97.7Very high98.2Very high94 Ų9452.8 Ų52.850%0.50325%0.252SS..EExtended strand (participates in β ladder)trans-153.8156.9172-177.635.6000110.3K13 V121K13-D123 HydrophobicContact CB-CB 3.88Å; K13-D123 HydrophobicContact CD-CB 4.38Å; K13-D123 PolarHBondContact N-O 2.99Å; K13-D123 PolarHBondContact O-N 2.97Å; V121-D123 VanDerWaalsContact CG1-O 3.31Å; V121-D123 WeakPolarHBondContact CG1-O 3.25Å
124G97.9Very high98.2Very high10 Ų1049.1 Ų49.110%0.10323%0.234CC..  trans91.226.2-176.500000114.7N11 L12 D126 T127 L128N11-G124 VanDerWaalsContact O-CA 3.3Å; N11-G124 WeakPolarHBondContact O-CA 3.18Å; L12-G124 VanDerWaalsContact CD2-O 3.25Å; L12-G124 WeakPolarHBondContact CD2-O 3.3Å; G124-D126 PolarHBondContact O-N 3.43Å; G124-T127 VanDerWaalsContact O-CB 3.26Å; G124-T127 WeakPolarHBondContact O-CB 3.37Å; G124-T127 PolarHBondContact O-N 3.03Å; G124-T127 VanDerWaalsContact O-N 3.08Å; G124-L128 PolarHBondContact O-N 3.36Å
125F98.2Very high98.2Very high84 Ų8447.6 Ų47.637%0.36824%0.236SC..Hα-helixtrans-61-28.4177.7-79.2-83.3000113.4R84 V121 L128 Y129R84-F125 HydrophobicContact CG-CD1 4.21Å; R84-F125 HydrophobicContact CG-CE1 4.11Å; V121-F125 HydrophobicContact CB-CE1 4.29Å; V121-F125 HydrophobicContact CB-CE2 4.4Å; V121-F125 HydrophobicContact CB-CZ 3.99Å; V121-F125 HydrophobicContact CG1-CD1 4.47Å; V121-F125 HydrophobicContact CG1-CD2 4.17Å; V121-F125 HydrophobicContact CG1-CE1 4.23Å; V121-F125 HydrophobicContact CG1-CE2 3.9Å; V121-F125 HydrophobicContact CG1-CG 4.45Å; V121-F125 HydrophobicContact CG1-CZ 3.94Å; V121-F125 WeakPolarHBondContact O-CZ 3.31Å; F125-L128 HydrophobicContact CD1-CD2 4.4Å; F125-L128 PolarHBondContact O-N 3.13Å; F125-Y129 WeakPolarHBondContact O-CB 3.38Å; F125-Y129 PolarHBondContact O-N 2.88Å
126D98Very high98.1Very high126 Ų12646.7 Ų46.767%0.67424%0.237SC*.Hα-helixtrans-64.6-44.1172.1-68.8-21.5000111.5G124 L128 Y129 Q130G124-D126 PolarHBondContact O-N 3.43Å; D126-L128 VanDerWaalsContact C-N 3.29Å; D126-L128 PolarHBondContact O-N 3.25Å; D126-Y129 WeakPolarHBondContact O-CB 3.31Å; D126-Y129 PolarHBondContact O-N 2.99Å; D126-Q130 WeakPolarHBondContact O-CG 3.46Å; D126-Q130 PolarHBondContact O-N 3.16Å
127T98.1Very high98.1Very high11 Ų1150 Ų507%0.06726%0.255CS..Hα-helixtrans-56.7-46.4171.7-51.10000110.2F9 N11 L12 G124 Y129 Q130 L131F9-T127 HydrophobicContact CB-CG2 3.93Å; N11-T127 PolarHBondContact N-OG1 2.91Å; N11-T127 WeakPolarHBondContact O-CB 3.42Å; N11-T127 PolarHBondContact O-OG1 2.82Å; L12-T127 HydrophobicContact CD2-CG2 4.16Å; L12-T127 HydrophobicContact CG-CG2 3.95Å; G124-T127 VanDerWaalsContact O-CB 3.26Å; G124-T127 WeakPolarHBondContact O-CB 3.37Å; G124-T127 PolarHBondContact O-N 3.03Å; G124-T127 VanDerWaalsContact O-N 3.08Å; T127-Y129 VanDerWaalsContact C-N 3.32Å; T127-Y129 PolarHBondContact O-N 3.12Å; T127-Q130 PolarHBondContact O-N 2.91Å; T127-L131 HydrophobicContact CG2-CD1 4.33Å; T127-L131 WeakPolarHBondContact O-CG 3.3Å; T127-L131 PolarHBondContact O-N 2.88Å
128L98.4Very high98Very high0 Ų054.5 Ų54.50%029%0.293CS..Hα-helixtrans-63.4-39.4179.1-167.964.4000111.5L12 V51 R84 I103 Y105 V121 G124 F125 D126 L131 E132L12-L128 HydrophobicContact CD2-CB 3.84Å; L12-L128 HydrophobicContact CD2-CD1 4.4Å; V51-L128 HydrophobicContact CG1-CD1 4.03Å; R84-L128 HydrophobicContact CG-CD2 3.76Å; R84-L128 VanDerWaalsContact NH2-C 3.26Å; R84-L128 PolarHBondContact NH2-O 3.05Å; R84-L128 VanDerWaalsContact NH2-O 3.12Å; I103-L128 HydrophobicContact CB-CD1 4.34Å; I103-L128 HydrophobicContact CG2-CD1 3.82Å; I103-L128 HydrophobicContact CG2-CD2 3.96Å; Y105-L128 HydrophobicContact CD1-CD1 4.01Å; Y105-L128 HydrophobicContact CD1-CD2 4.48Å; Y105-L128 HydrophobicContact CD1-CG 3.92Å; Y105-L128 HydrophobicContact CE1-CD1 3.51Å; Y105-L128 HydrophobicContact CE1-CG 3.76Å; Y105-L128 VanDerWaalsContact CE1-O 3.31Å; Y105-L128 WeakPolarHBondContact CE1-O 3.35Å; V121-L128 HydrophobicContact CG2-CD2 4.35Å; G124-L128 PolarHBondContact O-N 3.36Å; F125-L128 HydrophobicContact CD1-CD2 4.4Å; F125-L128 PolarHBondContact O-N 3.13Å; D126-L128 VanDerWaalsContact C-N 3.29Å; D126-L128 PolarHBondContact O-N 3.25Å; L128-L131 PolarHBondContact O-N 2.81Å; L128-E132 PolarHBondContact O-N 3.36Å; L128-E132 VanDerWaalsContact O-N 3.11Å
129Y98.1Very high97.9Very high144 Ų14462.7 Ų62.757%0.56533%0.329SS*.Hα-helixtrans-63-43.6174179.5-92.8000112.6F125 D126 T127 E132 N133F125-Y129 WeakPolarHBondContact O-CB 3.38Å; F125-Y129 PolarHBondContact O-N 2.88Å; D126-Y129 WeakPolarHBondContact O-CB 3.31Å; D126-Y129 PolarHBondContact O-N 2.99Å; T127-Y129 VanDerWaalsContact C-N 3.32Å; T127-Y129 PolarHBondContact O-N 3.12Å; Y129-E132 PolarHBondContact O-N 3.47Å; Y129-N133 PolarHBondContact O-N 2.97Å; Y129-N133 PolarHBondContact O-ND2 2.69Å
130Q97.9Very high97.9Very high95 Ų9568.2 Ų68.244%0.44435%0.351SS..Hα-helixtrans-63.5-45.6176.3-68.8177.118.200111.2F9 D126 T127 E132 N133 V134F9-Q130 HydrophobicContact CD1-CB 3.81Å; F9-Q130 PolarHBondContact O-OE1 2.85Å; D126-Q130 WeakPolarHBondContact O-CG 3.46Å; D126-Q130 PolarHBondContact O-N 3.16Å; T127-Q130 PolarHBondContact O-N 2.91Å; Q130-E132 VanDerWaalsContact C-N 3.29Å; Q130-E132 PolarHBondContact O-N 3.25Å; Q130-N133 PolarHBondContact O-N 3.41Å; Q130-N133 VanDerWaalsContact O-N 3.12Å; Q130-V134 PolarHBondContact O-N 2.96Å
131L97.9Very high97.9Very high2 Ų267.6 Ų67.61%0.0135%0.346CS..Hα-helixtrans-56.3-42.4176.5-73.5172.5000112.1F9 L12 N45 Y105 T127 L128 N133 V134 I146F9-L131 HydrophobicContact CD2-CD2 3.73Å; F9-L131 HydrophobicContact CE2-CD2 4.23Å; F9-L131 HydrophobicContact CG-CD2 4.16Å; L12-L131 HydrophobicContact CD1-CD1 3.9Å; N45-L131 PolarHBondContact ND2-O 2.96Å; Y105-L131 VanDerWaalsContact OH-C 3.24Å; Y105-L131 WeakPolarHBondContact OH-CB 3.45Å; T127-L131 HydrophobicContact CG2-CD1 4.33Å; T127-L131 WeakPolarHBondContact O-CG 3.3Å; T127-L131 PolarHBondContact O-N 2.88Å; L128-L131 PolarHBondContact O-N 2.81Å; L131-N133 PolarHBondContact O-N 3.48Å; L131-V134 WeakPolarHBondContact O-CB 3.49Å; L131-V134 WeakPolarHBondContact O-CG2 3.4Å; L131-V134 PolarHBondContact O-N 2.75Å; L131-V134 VanDerWaalsContact O-N 3.17Å; L131-I146 HydrophobicContact CD2-CD1 4.09Å; L131-I146 HydrophobicContact CD2-CG2 3.84Å
132E98.3Very high97.8Very high26 Ų2667.6 Ų67.612%0.12135%0.346CS..Hα-helixtrans-61.5-28.9-179.6-175.9170-16700113.6K47 G48 R84 Y105 L128 Y129 Q130K47-E132 HydrophobicContact CB-CG 4.42Å; K47-E132 HydrophobicContact CG-CG 3.94Å; G48-E132 VanDerWaalsContact CA-OE1 3.32Å; G48-E132 WeakPolarHBondContact CA-OE1 3.24Å; G48-E132 PolarHBondContact N-OE1 2.97Å; R84-E132 IonicContact CZ-OE2 3.24Å; R84-E132 VanDerWaalsContact CZ-OE2 3.24Å; R84-E132 IonicContact NH1-OE2 2.67Å; R84-E132 PolarHBondContact NH1-OE2 2.73Å; R84-E132 IonicContact NH2-OE2 2.88Å; R84-E132 PolarHBondContact NH2-OE2 3.2Å; Y105-E132 WeakPolarHBondContact CB-OE1 3.46Å; Y105-E132 HydrophobicContact CD1-CB 3.78Å; Y105-E132 HydrophobicContact CD1-CG 4.05Å; Y105-E132 HydrophobicContact CD2-CB 4.2Å; Y105-E132 HydrophobicContact CD2-CG 3.82Å; Y105-E132 HydrophobicContact CE1-CB 3.54Å; Y105-E132 HydrophobicContact CE1-CG 4.2Å; Y105-E132 HydrophobicContact CE2-CB 3.97Å; Y105-E132 HydrophobicContact CE2-CG 3.98Å; Y105-E132 HydrophobicContact CG-CB 4.09Å; Y105-E132 HydrophobicContact CG-CG 3.84Å; Y105-E132 VanDerWaalsContact CZ-CA 3.43Å; Y105-E132 WeakPolarHBondContact OH-CA 3.45Å; Y105-E132 PolarHBondContact OH-N 2.93Å; Y105-E132 VanDerWaalsContact OH-N 3.12Å; L128-E132 PolarHBondContact O-N 3.36Å; L128-E132 VanDerWaalsContact O-N 3.11Å; Y129-E132 PolarHBondContact O-N 3.47Å; Q130-E132 VanDerWaalsContact C-N 3.29Å; Q130-E132 PolarHBondContact O-N 3.25Å
133N97.8Very high97.8Very high64 Ų6469.7 Ų69.734%0.34236%0.357SS..THydrogen-bonded Turntrans-95.23.4-177.3-69.6-73.7000113.2K47 Y129 Q130 L131K47-N133 WeakPolarHBondContact CE-OD1 3.32Å; K47-N133 PolarHBondContact NZ-OD1 2.76Å; Y129-N133 PolarHBondContact O-N 2.97Å; Y129-N133 PolarHBondContact O-ND2 2.69Å; Q130-N133 PolarHBondContact O-N 3.41Å; Q130-N133 VanDerWaalsContact O-N 3.12Å; L131-N133 PolarHBondContact O-N 3.48Å
134V97.4Very high97.8Very high19 Ų1971.3 Ų71.312%0.11537%0.366CS..SBendtrans-63.4131.2174.7168.60000110F9 Q130 L131 P142 I146F9-V134 HydrophobicContact CE1-CG2 3.99Å; F9-V134 HydrophobicContact CE2-CG2 4.28Å; F9-V134 HydrophobicContact CZ-CG2 3.65Å; Q130-V134 PolarHBondContact O-N 2.96Å; L131-V134 WeakPolarHBondContact O-CB 3.49Å; L131-V134 WeakPolarHBondContact O-CG2 3.4Å; L131-V134 PolarHBondContact O-N 2.75Å; L131-V134 VanDerWaalsContact O-N 3.17Å; V134-P142 HydrophobicContact CG1-CB 4.01Å; V134-I146 HydrophobicContact CB-CD1 4.08Å; V134-I146 HydrophobicContact CG1-CD1 3.6Å; V134-I146 HydrophobicContact CG2-CD1 3.57Å
135P97.9Very high97.7Very high89 Ų8975.6 Ų75.658%0.57839%0.386SS*.  trans-60.2135.6172.3-25.435.8000112.7I143P135-I143 HydrophobicContact CB-CD1 3.74Å; P135-I143 HydrophobicContact CB-CG1 4.34Å; P135-I143 PolarHBondContact O-N 3.43Å
136V98.4Very high97.6Very high49 Ų4972 Ų7230%0.29737%0.37SS..BIsolated β-bridgetrans-124.3157.5179.6-60.10000111.8N45 Y140 R141N45-V136 HydrophobicContact CB-CG1 3.97Å; N45-V136 WeakPolarHBondContact O-CG1 3.43Å; V136-Y140 HydrophobicContact CG2-CD1 4.35Å; V136-R141 CarbonylContact C-O 3.58Å; V136-R141 WeakPolarHBondContact CA-O 3.42Å; V136-R141 WeakPolarHBondContact CB-O 3.33Å
137D97.8Very high97.6Very high69 Ų6970.2 Ų70.237%0.36935%0.354SS..  trans-76.1-178.1171.4764.8000112.4K139 Y140 R141D137-K139 PolarHBondContact O-N 2.94Å; D137-K139 VanDerWaalsContact O-N 3.11Å; D137-K139 VanDerWaalsContact OD1-C 3.27Å; D137-K139 VanDerWaalsContact OD1-CA 3.28Å; D137-K139 WeakPolarHBondContact OD1-CA 2.74Å; D137-K139 WeakPolarHBondContact OD1-CB 3.44Å; D137-K139 PolarHBondContact OD1-N 3.33Å; D137-Y140 PolarHBondContact O-N 2.86Å; D137-Y140 PolarHBondContact OD1-N 3.4Å; D137-Y140 VanDerWaalsContact OD1-N 3.07Å; D137-R141 PolarHBondContact N-O 2.87Å; D137-R141 WeakPolarHBondContact OD1-CB 3.49Å; D137-R141 PolarHBondContact OD1-N 3.5Å
138A97.1Very high97.7Very high103 Ų10369.7 Ų69.785%0.85135%0.351SS*.THydrogen-bonded Turntrans-64-14.2178.900000114.5
139K96.4Very high97.6Very high173 Ų17373.3 Ų73.375%0.75237%0.371SS*.THydrogen-bonded Turntrans-101.711.8175.6-64.2-177.2-178.61760112D137 R141D137-K139 PolarHBondContact O-N 2.94Å; D137-K139 VanDerWaalsContact O-N 3.11Å; D137-K139 VanDerWaalsContact OD1-C 3.27Å; D137-K139 VanDerWaalsContact OD1-CA 3.28Å; D137-K139 WeakPolarHBondContact OD1-CA 2.74Å; D137-K139 WeakPolarHBondContact OD1-CB 3.44Å; D137-K139 PolarHBondContact OD1-N 3.33Å; K139-R141 PolarHBondContact O-N 3.26Å
140Y98Very high97.6Very high116 Ų11669 Ų6946%0.45536%0.361SS..SBendtrans6424.9-177.9-49-75.9000113.6R44 N45 I46 V136 D137R44-Y140 CarbonylContact C-O 3.53Å; R44-Y140 WeakPolarHBondContact CA-O 3.32Å; N45-Y140 PolarHBondContact N-O 3.12Å; I46-Y140 HydrophobicContact CD1-CD2 4.12Å; I46-Y140 HydrophobicContact CD1-CG 4.17Å; I46-Y140 HydrophobicContact CG1-CD1 3.9Å; I46-Y140 HydrophobicContact CG1-CD2 4.09Å; I46-Y140 HydrophobicContact CG1-CG 3.62Å; I46-Y140 HydrophobicContact CG2-CD1 4.41Å; I46-Y140 HydrophobicContact CG2-CE1 4.46Å; V136-Y140 HydrophobicContact CG2-CD1 4.35Å; D137-Y140 PolarHBondContact O-N 2.86Å; D137-Y140 PolarHBondContact OD1-N 3.4Å; D137-Y140 VanDerWaalsContact OD1-N 3.07Å
141R97.9Very high97.6Very high75 Ų7565.5 Ų65.528%0.28335%0.346SS..  trans-89.2133.2172.3-167.3178-174.4104.2-6.5109.2G58 V136 D137 K139 I143G58-R141 VanDerWaalsContact O-CZ 3.29Å; G58-R141 PolarHBondContact O-NH1 2.77Å; G58-R141 PolarHBondContact O-NH2 3.46Å; V136-R141 CarbonylContact C-O 3.58Å; V136-R141 WeakPolarHBondContact CA-O 3.42Å; V136-R141 WeakPolarHBondContact CB-O 3.33Å; D137-R141 PolarHBondContact N-O 2.87Å; D137-R141 WeakPolarHBondContact OD1-CB 3.49Å; D137-R141 PolarHBondContact OD1-N 3.5Å; K139-R141 PolarHBondContact O-N 3.26Å; R141-I143 PolarHBondContact O-N 3.08Å
142P97.8Very high97.6Very high7 Ų768.1 Ų68.15%0.04536%0.362CS..BIsolated β-bridgetrans-48.7133.9171.3-30.337.9000112.2I42 N45 V134 N144 I146I42-P142 HydrophobicContact CG2-CG 4.17Å; I42-P142 WeakPolarHBondContact O-CD 3.29Å; N45-P142 HydrophobicContact CB-CG 4.12Å; V134-P142 HydrophobicContact CG1-CB 4.01Å; P142-N144 VanDerWaalsContact C-N 3.32Å; P142-N144 VanDerWaalsContact CB-O 3.28Å; P142-N144 WeakPolarHBondContact CB-O 3.36Å; P142-I146 HydrophobicContact CB-CD1 4.2Å; P142-I146 HydrophobicContact CB-CG1 4.3Å; P142-I146 HydrophobicContact CG-CD1 4.41Å
143I97.4Very high97.5Very high108 Ų10869.9 Ų69.955%0.55437%0.372SS*.SBendtrans-64.5-41.7179.9-65.2178.2000110.6P135 R141P135-I143 HydrophobicContact CB-CD1 3.74Å; P135-I143 HydrophobicContact CB-CG1 4.34Å; P135-I143 PolarHBondContact O-N 3.43Å; R141-I143 PolarHBondContact O-N 3.08Å
144N96.6Very high97.3Very high128 Ų12868.7 Ų68.768%0.68436%0.364SS*.SBendtrans-100.5136.5170.8-63.1-46.5000108.5P142 I146P142-N144 VanDerWaalsContact C-N 3.32Å; P142-N144 VanDerWaalsContact CB-O 3.28Å; P142-N144 WeakPolarHBondContact CB-O 3.36Å; N144-I146 PolarHBondContact O-N 3.41Å
145D96.3Very high96.4Very high99 Ų9972 Ų7253%0.52939%0.393SS..  trans-56.3130.1178-88.67.2000111.3L41 R147L41-D145 HydrophobicContact CD2-CB 3.83Å; D145-R147 IonicContact OD2-CZ 3.75Å; D145-R147 IonicContact OD2-NE 2.64Å; D145-R147 IonicContact OD2-NH2 2.83Å; D145-R147 PolarHBondContact OD2-NH2 2.84Å
146I97Very high95.1Very high8 Ų872.1 Ų72.14%0.04139%0.389CS..  trans-123.3133172.3-54178.9000107.7F9 L41 I42 L131 V134 P142 N144F9-I146 HydrophobicContact CD2-CD1 4.24Å; F9-I146 HydrophobicContact CD2-CG2 4Å; F9-I146 HydrophobicContact CE2-CB 4.48Å; F9-I146 HydrophobicContact CE2-CD1 3.36Å; F9-I146 HydrophobicContact CE2-CG1 3.75Å; F9-I146 HydrophobicContact CE2-CG2 3.93Å; F9-I146 HydrophobicContact CZ-CD1 3.85Å; F9-I146 HydrophobicContact CZ-CG1 4.49Å; L41-I146 WeakPolarHBondContact CA-O 3.44Å; L41-I146 WeakPolarHBondContact CD2-O 3.27Å; I42-I146 HydrophobicContact CB-CB 4.2Å; I42-I146 HydrophobicContact CB-CG2 4.49Å; I42-I146 HydrophobicContact CG1-CB 4.08Å; I42-I146 HydrophobicContact CG1-CG2 3.82Å; I42-I146 PolarHBondContact N-O 3.18Å; L131-I146 HydrophobicContact CD2-CD1 4.09Å; L131-I146 HydrophobicContact CD2-CG2 3.84Å; V134-I146 HydrophobicContact CB-CD1 4.08Å; V134-I146 HydrophobicContact CG1-CD1 3.6Å; V134-I146 HydrophobicContact CG2-CD1 3.57Å; P142-I146 HydrophobicContact CB-CD1 4.2Å; P142-I146 HydrophobicContact CB-CG1 4.3Å; P142-I146 HydrophobicContact CG-CD1 4.41Å; N144-I146 PolarHBondContact O-N 3.41Å
147R97.9Very high93.3Very high89 Ų8971.6 Ų71.634%0.33639%0.387SS..BIsolated β-bridgetrans-127.7155-175-64172.9-172.8-91.6-1.7111.5N39 C40 L41 D145 N149N39-R147 PolarHBondContact O-NH1 3.04Å; C40-R147 CarbonylContact O-C 3.44Å; C40-R147 VanDerWaalsContact O-CA 3.24Å; C40-R147 WeakPolarHBondContact O-CA 3.47Å; L41-R147 HydrophobicContact CD2-CG 3.61Å; L41-R147 HydrophobicContact CG-CG 4.24Å; D145-R147 IonicContact OD2-CZ 3.75Å; D145-R147 IonicContact OD2-NE 2.64Å; D145-R147 IonicContact OD2-NH2 2.83Å; D145-R147 PolarHBondContact OD2-NH2 2.84Å; R147-N149 PolarHBondContact O-N 2.88Å
148I98.3Very high91.6Very high1 Ų174.1 Ų74.11%0.00540%0.399CS..EExtended strand (participates in β ladder)trans-75111.1153.1-59.8170.7000105.4L5 H6 N39 C40 T53 F101 V151L5-I148 HydrophobicContact CB-CG2 4.43Å; L5-I148 HydrophobicContact CD1-CD1 4.26Å; L5-I148 HydrophobicContact CD2-CD1 4.49Å; H6-I148 CarbonylContact O-C 3.49Å; N39-I148 VanDerWaalsContact CA-O 3.23Å; N39-I148 WeakPolarHBondContact CA-O 3.47Å; N39-I148 PolarHBondContact N-O 3.49Å; C40-I148 PolarHBondContact O-N 2.87Å; T53-I148 HydrophobicContact CG2-CD1 3.8Å; F101-I148 HydrophobicContact CZ-CD1 4.3Å; I148-V151 HydrophobicContact CG2-CG2 3.68Å
149N97.8Very high89.8Confident76 Ų7671.3 Ų71.341%0.40638%0.376SS..EExtended strand (participates in β ladder)trans-68.5-48.3-179.5-65.4-21.1000110.2H6 R147H6-N149 WeakPolarHBondContact O-CB 3.43Å; H6-N149 PolarHBondContact O-N 3.47Å; R147-N149 PolarHBondContact O-N 2.88Å
150C97.6Very high87.9Confident52 Ų5269.5 Ų69.535%0.35137%0.37SS..EExtended strand (participates in β ladder)trans-159.9174173.560.90000110.7H6 D38H6-C150 VanDerWaalsContact CD2-SG 3.5Å; H6-C150 PolarHBondContact N-O 2.67Å; D38-C150 VanDerWaalsContact OD1-CA 3.29Å; D38-C150 WeakPolarHBondContact OD1-CA 3.32Å
151V98.4Very high85.6Confident22 Ų2269.8 Ų69.813%0.13338%0.379CS..EExtended strand (participates in β ladder)trans-126.9130.9179.8-177.10000111.6V3 T4 L5 C32 D38 I148V3-V151 HydrophobicContact CG1-CG1 3.11Å; T4-V151 WeakPolarHBondContact O-CA 3.44Å; L5-V151 HydrophobicContact CD2-CG1 4.08Å; L5-V151 HydrophobicContact CD2-CG2 3.76Å; C32-V151 HydrophobicContact CB-CG1 3.82Å; D38-V151 PolarHBondContact OD1-N 3.41Å; I148-V151 HydrophobicContact CG2-CG2 3.68Å
152T97.6Very high83.2Confident58 Ų5870.3 Ų70.336%0.35639%0.394SS..EExtended strand (participates in β ladder)trans-105.6129171.4-60.20000110.3V3 T4 H6V3-T152 CarbonylContact C-O 3.59Å; V3-T152 WeakPolarHBondContact CA-O 3.38Å; T4-T152 PolarHBondContact N-O 3.11Å; T4-T152 PolarHBondContact O-N 3.37Å; H6-T152 PolarHBondContact NE2-OG1 2.83Å
153I96.4Very high80.7Confident63 Ų6377.2 Ų77.232%0.32343%0.431SS..EExtended strand (participates in β ladder)trans-98.5130.5175.4-59172.9000109.3M1 V3 C32 A33M1-I153 HydrophobicContact CE-CG2 3.75Å; V3-I153 HydrophobicContact CG2-CG1 4.29Å; C32-I153 HydrophobicContact CB-CD1 3.84Å; C32-I153 HydrophobicContact CB-CG1 4.05Å; A33-I153 HydrophobicContact CB-CD1 3.71Å
154H93.5Very high77.9Confident38 Ų3883.5 Ų83.518%0.17646%0.458CS..EExtended strand (participates in β ladder)trans-115126.6-179.7-54.9-90.7000110.9S2 T4S2-H154 PolarHBondContact N-O 3.28Å; S2-H154 WeakPolarHBondContact O-CB 3.49Å; S2-H154 PolarHBondContact O-N 3.12Å; S2-H154 WeakPolarHBondContact OG-CB 3.41Å; T4-H154 PolarHBondContact OG1-NE2 3.05Å
155A79.3Confident77Confident88 Ų8881.3 Ų81.373%0.72745%0.447SS*.SBendtrans-72.1-37.4173.800000112.1
156N69.8Low75.9Confident92 Ų9280.3 Ų80.349%0.49244%0.442SS..SBendtrans-111.2109.9177-179.4-3.8000110.2I158 A159N156-I158 PolarHBondContact O-N 3.25Å; N156-I158 PolarHBondContact OD1-N 2.77Å; N156-I158 VanDerWaalsContact OD1-N 3.13Å; N156-A159 HydrophobicContact CB-CB 3.93Å
157P59.8Low74.8Confident39 Ų3984.3 Ų84.325%0.25347%0.465SS..THydrogen-bonded Turntrans-66.4-19.8-174.823.4-30.1000115S2 K13S2-P157 VanDerWaalsContact OG-CA 3.31Å; S2-P157 WeakPolarHBondContact OG-CA 3.34Å; K13-P157 WeakPolarHBondContact CE-O 3.36Å; K13-P157 PolarHBondContact NZ-O 2.84Å
158I62.4Low73.4Confident121 Ų12184.1 Ų84.162%0.62147%0.472SS*.THydrogen-bonded Turntrans-110.5-2.5-171.2-49.9168.9000112N156 E160 N161N156-I158 PolarHBondContact O-N 3.25Å; N156-I158 PolarHBondContact OD1-N 2.77Å; N156-I158 VanDerWaalsContact OD1-N 3.13Å; I158-E160 PolarHBondContact O-N 3.44Å; I158-N161 PolarHBondContact O-N 2.81Å
159A59.9Low71.9Confident44 Ų4489.3 Ų89.336%0.36450%0.501SS..G310 helixtrans-57.9-23.6-17000000115.6N156 N161 S162N156-A159 HydrophobicContact CB-CB 3.93Å; A159-N161 PolarHBondContact O-N 3.23Å; A159-S162 PolarHBondContact O-N 2.87Å; A159-S162 PolarHBondContact O-OG 2.66Å
160E55.8Low70.1Confident136 Ų13690.1 Ų90.164%0.63651%0.508SS*.G310 helixtrans-72-11.5179-69.3-170161.900113.8I158I158-E160 PolarHBondContact O-N 3.44Å
161N49.4Very low68.2Low121 Ų12192.9 Ų92.965%0.64752%0.519SS*.G310 helixtrans-99.19.9178-72.1-14.7000114.1I158 A159I158-N161 PolarHBondContact O-N 2.81Å; A159-N161 PolarHBondContact O-N 3.23Å
162S47.5Very low65.8Low86 Ų8698.3 Ų98.360%0.60155%0.548SS*.SBendtrans-86.3-4.2176.952.30000115A159A159-S162 PolarHBondContact O-N 2.87Å; A159-S162 PolarHBondContact O-OG 2.66Å
163D46Very low63.2Low152 Ų152101.7 Ų101.781%0.81356%0.564SS**  trans-110.532.8-177.8-66.8-16.2000113.7
164Q38.5Very low60.2Low240 Ų240105.2 Ų105.2100%1.12259%0.586SS**  trans-117.70164.7-68.5-174.711.200110.5

Retrieved 164 of 164 residues in 140.7 ms (Link to these results)

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