A0A077ZG57_TRITR Loading...

Uncharacterized protein

AlphaFold DB , UniProt , Accession A0A077ZG57, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 134 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 high91.3Very high27 Ų2751.3 Ų51.313%0.13325%0.248CC..  0130.30-179-179.8-75.900106.5V3 P25 F27 I39 K42 L43 I86 L88M1-V3 HydrophobicContact CG-CG2 4.32Å; M1-P25 PolarHBondContact N-O 3.34Å; M1-P25 WeakPolarHBondContact O-CD 3.43Å; M1-F27 HydrophobicContact CB-CD2 4.32Å; M1-F27 HydrophobicContact CB-CE2 4.19Å; M1-F27 HydrophobicContact CE-CD2 4.4Å; M1-F27 HydrophobicContact CE-CE2 4.36Å; M1-F27 HydrophobicContact SD-CE2 4.02Å; M1-I39 HydrophobicContact CE-CB 4.48Å; M1-I39 HydrophobicContact CE-CG2 3.82Å; M1-K42 HydrophobicContact CE-CB 4.19Å; M1-L43 HydrophobicContact SD-CD2 3.83Å; M1-L43 HydrophobicContact SD-CG 4.11Å; M1-I86 CarbonylContact C-O 3.58Å; M1-I86 WeakPolarHBondContact CA-O 3.35Å; M1-L88 HydrophobicContact CE-CD1 4.01Å; M1-L88 HydrophobicContact CG-CD1 3.67Å; M1-L88 HydrophobicContact CG-CG 4.46Å; M1-L88 HydrophobicContact SD-CD1 3.31Å; M1-L88 WeakPolarHBondContact SD-CD1 3.4Å
2E93.3Very high91.4Very high0 Ų052.3 Ų52.30%025%0.25CS..EExtended strand (participates in β ladder)trans-105.5125177.5-168.9-89.6125.800108.4S4 V13 L24 Y65 I85 I86 H87 L88 A126E2-S4 VanDerWaalsContact OE1-CB 3.25Å; E2-S4 WeakPolarHBondContact OE1-CB 3.46Å; E2-S4 PolarHBondContact OE1-N 3.47Å; E2-V13 HydrophobicContact CG-CG1 3.75Å; E2-V13 WeakPolarHBondContact OE1-CG1 3.28Å; E2-V13 WeakPolarHBondContact OE1-CG2 3.37Å; E2-L24 HydrophobicContact CB-CD1 3.94Å; E2-L24 HydrophobicContact CB-CD2 3.94Å; E2-L24 HydrophobicContact CG-CD1 4.41Å; E2-L24 HydrophobicContact CG-CD2 3.69Å; E2-Y65 WeakPolarHBondContact OE2-CE2 2.97Å; E2-I85 HydrophobicContact CB-CG2 4.26Å; E2-I86 PolarHBondContact N-O 2.96Å; E2-H87 CarbonylContact O-C 3.54Å; E2-H87 VanDerWaalsContact O-CA 3.32Å; E2-H87 WeakPolarHBondContact O-CA 3.17Å; E2-H87 IonicContact OE2-CE1 3.91Å; E2-H87 PolarHBondContact OE2-CE1 3.46Å; E2-H87 IonicContact OE2-CG 3.7Å; E2-H87 IonicContact OE2-ND1 2.62Å; E2-H87 PolarHBondContact OE2-ND1 3Å; E2-L88 PolarHBondContact O-N 3.27Å; E2-A126 HydrophobicContact CB-CB 4.24Å; E2-A126 HydrophobicContact CG-CB 4.05Å
3V93.9Very high91.5Very high0 Ų048.2 Ų48.20%023%0.231CC..EExtended strand (participates in β ladder)trans-116.6117.3178-174.90000107.2M1 V13 L14 L43 L88 D90 F97 W113M1-V3 HydrophobicContact CG-CG2 4.32Å; V3-V13 WeakPolarHBondContact O-CA 3.45Å; V3-L14 HydrophobicContact CB-CB 4.01Å; V3-L14 HydrophobicContact CB-CD2 4.44Å; V3-L14 PolarHBondContact O-N 2.87Å; V3-L43 HydrophobicContact CG2-CD2 4.45Å; V3-L88 CarbonylContact C-O 3.54Å; V3-L88 VanDerWaalsContact CA-O 3.29Å; V3-L88 WeakPolarHBondContact CA-O 3.25Å; V3-L88 HydrophobicContact CG2-CB 4.46Å; V3-L88 HydrophobicContact CG2-CD1 4.38Å; V3-D90 HydrophobicContact CG1-CB 4.42Å; V3-F97 HydrophobicContact CG1-CD2 3.85Å; V3-F97 HydrophobicContact CG1-CE2 3.77Å; V3-W113 HydrophobicContact CG1-CH2 4.01Å; V3-W113 WeakPolarHBondContact O-CZ3 3.39Å
4S94.4Very high91.6Very high4 Ų444.9 Ų44.93%0.02822%0.215CC..EExtended strand (participates in β ladder)trans-108.3159.8178.790.90000111.6E2 K12 H87 L88 H89 D90E2-S4 VanDerWaalsContact OE1-CB 3.25Å; E2-S4 WeakPolarHBondContact OE1-CB 3.46Å; E2-S4 PolarHBondContact OE1-N 3.47Å; S4-K12 CarbonylContact C-O 3.47Å; S4-K12 WeakPolarHBondContact CA-O 3.28Å; S4-H87 PolarHBondContact OG-CE1 2.66Å; S4-H87 VanDerWaalsContact OG-CE1 3.31Å; S4-L88 PolarHBondContact N-O 3.42Å; S4-H89 PolarHBondContact O-ND1 2.77Å; S4-H89 PolarHBondContact OG-ND1 3.08Å; S4-D90 PolarHBondContact O-N 3.26Å
5R93.2Very high91.5Very high34 Ų3441.9 Ų41.913%0.12820%0.201CC..EExtended strand (participates in β ladder)trans-144.4141.1169.4-179.8170.4179-154.8-0.2110.1K12 D90 A93 E94 G95 W113R5-K12 PolarHBondContact N-O 3.08Å; R5-K12 PolarHBondContact O-N 3.49Å; R5-D90 HydrophobicContact CB-CB 4.34Å; R5-A93 PolarHBondContact NH2-O 3.42Å; R5-E94 PolarHBondContact NH1-O 3.49Å; R5-E94 PolarHBondContact NH2-O 3.31Å; R5-G95 VanDerWaalsContact CZ-CA 3.46Å; R5-W113 HydrophobicContact CB-CH2 3.81Å; R5-W113 HydrophobicContact CB-CZ3 3.9Å
6Y91.4Very high91.2Very high144 Ų14439.3 Ų39.357%0.56519%0.188SC*.EExtended strand (participates in β ladder)trans-104.6125.4167.3-174.6-105.7000109.4G9 T10Y6-G9 VanDerWaalsContact CE2-C 3.48Å; Y6-G9 WeakPolarHBondContact CE2-O 3.44Å; Y6-G9 WeakPolarHBondContact OH-CA 3.38Å; Y6-T10 WeakPolarHBondContact CA-O 3.47Å
7S87.4Confident90.4Very high16 Ų1639.3 Ų39.311%0.11219%0.19CC..EExtended strand (participates in β ladder)trans-152.8132.2-179.3-170.70000110.2G9 T10S7-G9 VanDerWaalsContact C-N 3.29Å; S7-G9 PolarHBondContact O-N 3.02Å; S7-T10 PolarHBondContact N-O 3.32Å; S7-T10 PolarHBondContact O-N 3.42Å; S7-T10 PolarHBondContact O-OG1 2.78Å
8Y85.9Confident89.5Confident222 Ų22238.9 Ų38.987%0.87119%0.191SC*.THydrogen-bonded Turntrans5145.1177.3-54.6-74.1000113.5T10Y8-T10 PolarHBondContact O-N 3.17Å
9G88.6Confident88.6Confident42 Ų4246.1 Ų46.143%0.43323%0.231SC..THydrogen-bonded Turntrans81.9-10.9-179.700000114.9Y6 S7Y6-G9 VanDerWaalsContact CE2-C 3.48Å; Y6-G9 WeakPolarHBondContact CE2-O 3.44Å; Y6-G9 WeakPolarHBondContact OH-CA 3.38Å; S7-G9 VanDerWaalsContact C-N 3.29Å; S7-G9 PolarHBondContact O-N 3.02Å
10T91.6Very high87.7Confident43 Ų4350.4 Ų50.426%0.26425%0.254SS..EExtended strand (participates in β ladder)trans-109.6137-172.562.40000112.4Y6 S7 Y8 K12Y6-T10 WeakPolarHBondContact CA-O 3.47Å; S7-T10 PolarHBondContact N-O 3.32Å; S7-T10 PolarHBondContact O-N 3.42Å; S7-T10 PolarHBondContact O-OG1 2.78Å; Y8-T10 PolarHBondContact O-N 3.17Å; T10-K12 WeakPolarHBondContact OG1-CE 3.34Å
11T94.2Very high87.2Confident32 Ų3250.9 Ų50.920%0.19625%0.254CS..EExtended strand (participates in β ladder)trans-89131.1168.9-61.10000109.6V116 P122T11-V116 PolarHBondContact O-N 2.95Å; T11-P122 HydrophobicContact CG2-CG 3.72Å
12K93.1Very high86.8Confident63 Ų6353 Ų5327%0.27427%0.269SS..EExtended strand (participates in β ladder)trans-123.7147.7177.7-59179.6-175.5177.50110.6S4 R5 T10 W113 I114 V115S4-K12 CarbonylContact C-O 3.47Å; S4-K12 WeakPolarHBondContact CA-O 3.28Å; R5-K12 PolarHBondContact N-O 3.08Å; R5-K12 PolarHBondContact O-N 3.49Å; T10-K12 WeakPolarHBondContact OG1-CE 3.34Å; K12-W113 HydrophobicContact CB-CB 4.41Å; K12-W113 HydrophobicContact CB-CD2 4.42Å; K12-W113 HydrophobicContact CB-CE3 3.69Å; K12-W113 HydrophobicContact CB-CZ3 4.32Å; K12-W113 HydrophobicContact CD-CB 4.36Å; K12-I114 CarbonylContact C-O 3.48Å; K12-I114 WeakPolarHBondContact CA-O 3.48Å; K12-I114 WeakPolarHBondContact CB-O 3.45Å; K12-V115 HydrophobicContact CG-CG2 4.23Å
13V93.2Very high86.5Confident0 Ų053.8 Ų53.80%027%0.274CS..EExtended strand (participates in β ladder)trans-125.3136.9175.1175.40000109.5E2 V3 I15 L24 W113 I114 V116 P122 F125E2-V13 HydrophobicContact CG-CG1 3.75Å; E2-V13 WeakPolarHBondContact OE1-CG1 3.28Å; E2-V13 WeakPolarHBondContact OE1-CG2 3.37Å; V3-V13 WeakPolarHBondContact O-CA 3.45Å; V13-I15 HydrophobicContact CG1-CG2 4.45Å; V13-L24 HydrophobicContact CG1-CD2 4.18Å; V13-W113 VanDerWaalsContact C-CE3 3.4Å; V13-W113 WeakPolarHBondContact O-CA 3.27Å; V13-I114 HydrophobicContact CB-CG1 4.31Å; V13-I114 PolarHBondContact N-O 3.34Å; V13-I114 WeakPolarHBondContact O-CG1 3.44Å; V13-I114 PolarHBondContact O-N 3.21Å; V13-V116 HydrophobicContact CB-CG2 4.01Å; V13-V116 HydrophobicContact CG2-CG2 3.45Å; V13-V116 VanDerWaalsContact CG2-CG2 3.45Å; V13-P122 HydrophobicContact CG2-CB 4.39Å; V13-F125 HydrophobicContact CB-CD1 4.27Å; V13-F125 HydrophobicContact CB-CE1 4.4Å; V13-F125 HydrophobicContact CG1-CD1 3.9Å; V13-F125 HydrophobicContact CG1-CE1 3.88Å; V13-F125 HydrophobicContact CG2-CD1 4.3Å
14L91.7Very high86.3Confident1 Ų154.4 Ų54.41%0.00528%0.278CS..EExtended strand (participates in β ladder)trans-80.2123.6174.6-168.272.1000109.1V3 P25 L46 F97 W113V3-L14 HydrophobicContact CB-CB 4.01Å; V3-L14 HydrophobicContact CB-CD2 4.44Å; V3-L14 PolarHBondContact O-N 2.87Å; L14-P25 HydrophobicContact CD2-CG 4.26Å; L14-P25 HydrophobicContact CG-CG 4.37Å; L14-P25 WeakPolarHBondContact O-CD 3.09Å; L14-L46 HydrophobicContact CD2-CD1 4.19Å; L14-F97 HydrophobicContact CD2-CB 4.24Å; L14-W113 HydrophobicContact CB-CD2 4.41Å; L14-W113 HydrophobicContact CB-CE3 4.1Å; L14-W113 HydrophobicContact CB-CH2 4.12Å; L14-W113 HydrophobicContact CB-CZ2 4.41Å; L14-W113 HydrophobicContact CB-CZ3 3.95Å; L14-W113 HydrophobicContact CD1-CD2 4.05Å; L14-W113 HydrophobicContact CD1-CG 4.34Å; L14-W113 HydrophobicContact CD1-CZ2 4.31Å
15I90.2Very high86.1Confident0 Ų054.2 Ų54.20%028%0.277CS..EExtended strand (participates in β ladder)trans-117.8153.9176.259.5163.1000110.6V13 D17 T22 A23 Y111 R112 I114 F125V13-I15 HydrophobicContact CG1-CG2 4.45Å; I15-D17 HydrophobicContact CD1-CB 4.11Å; I15-T22 HydrophobicContact CB-CG2 4.34Å; I15-T22 HydrophobicContact CD1-CG2 3.5Å; I15-T22 VanDerWaalsContact CD1-CG2 3.5Å; I15-T22 HydrophobicContact CG2-CG2 4.48Å; I15-A23 CarbonylContact C-O 3.58Å; I15-A23 WeakPolarHBondContact CA-O 3.31Å; I15-A23 WeakPolarHBondContact CB-O 3.44Å; I15-Y111 CarbonylContact O-C 3.53Å; I15-Y111 WeakPolarHBondContact O-CA 3.41Å; I15-R112 HydrophobicContact CD1-CG 3.81Å; I15-R112 HydrophobicContact CG1-CG 3.69Å; I15-R112 VanDerWaalsContact CG1-O 3.31Å; I15-R112 WeakPolarHBondContact CG1-O 3.49Å; I15-R112 PolarHBondContact N-O 2.92Å; I15-R112 PolarHBondContact O-N 2.95Å; I15-I114 HydrophobicContact CD1-CD1 4.43Å; I15-I114 HydrophobicContact CD1-CG2 3.34Å; I15-I114 HydrophobicContact CG1-CG2 3.79Å; I15-I114 HydrophobicContact CG2-CD1 3.77Å; I15-I114 HydrophobicContact CG2-CG1 4.06Å; I15-F125 HydrophobicContact CG2-CE1 4.1Å; I15-F125 HydrophobicContact CG2-CZ 4.14Å
16E86.8Confident85.8Confident1 Ų155.6 Ų55.61%0.00528%0.282CS..EExtended strand (participates in β ladder)trans-86.2120.9159.8-176175.2-160.600107.1Y21 A23 R26 R109 Y111E16-Y21 HydrophobicContact CG-CE2 3.98Å; E16-Y21 PolarHBondContact OE1-OH 3.38Å; E16-Y21 VanDerWaalsContact OE1-OH 3.1Å; E16-A23 PolarHBondContact N-O 2.76Å; E16-A23 PolarHBondContact O-N 3.12Å; E16-R26 IonicContact OE2-NE 3.01Å; E16-R109 WeakPolarHBondContact OE1-CD 3.37Å; E16-R109 WeakPolarHBondContact OE1-CG 3.19Å; E16-R109 IonicContact OE1-CZ 2.77Å; E16-R109 IonicContact OE1-NE 3.93Å; E16-R109 PolarHBondContact OE1-NE 3.44Å; E16-R109 IonicContact OE1-NH1 3.4Å; E16-R109 IonicContact OE1-NH2 2.64Å; E16-Y111 HydrophobicContact CB-CD1 4.27Å; E16-Y111 HydrophobicContact CB-CE1 3.99Å; E16-Y111 HydrophobicContact CG-CE1 4.31Å
17D78.4Confident85.7Confident39 Ų3950.7 Ų50.721%0.20926%0.264CS..EExtended strand (participates in β ladder)trans-126.4126.1-177.7-154.441000109.7I15 T22 Q110 R112I15-D17 HydrophobicContact CD1-CB 4.11Å; D17-T22 PolarHBondContact OD1-OG1 2.91Å; D17-Q110 PolarHBondContact N-O 3.13Å; D17-Q110 VanDerWaalsContact O-O 3.13Å; D17-R112 HydrophobicContact CB-CG 4.21Å; D17-R112 IonicContact OD1-NH2 2.94Å; D17-R112 IonicContact OD2-CZ 2.66Å; D17-R112 IonicContact OD2-NE 3.91Å; D17-R112 PolarHBondContact OD2-NE 2.91Å; D17-R112 IonicContact OD2-NH2 3.57Å; D17-R112 PolarHBondContact OD2-NH2 2.64Å
18S73.7Confident85.7Confident32 Ų3257.3 Ų57.322%0.22429%0.286CS..EExtended strand (participates in β ladder)trans-135.5168.7169.380.70000109.2D20 Y21S18-D20 PolarHBondContact O-N 2.97Å; S18-D20 PolarHBondContact OG-N 3.02Å; S18-Y21 PolarHBondContact N-O 3.2Å; S18-Y21 PolarHBondContact O-N 3.47Å; S18-Y21 VanDerWaalsContact O-N 3.16Å; S18-Y21 WeakPolarHBondContact OG-CD1 3.34Å; S18-Y21 WeakPolarHBondContact OG-CE1 3.18Å
19D71.6Confident85.8Confident176 Ų17650.1 Ų50.194%0.94127%0.265SS*.THydrogen-bonded Turntrans-54.9-22.8180-59.3-29.7000113.3
20D72.4Confident85.6Confident131 Ų13157.5 Ų57.570%0.70129%0.285SS*.THydrogen-bonded Turntrans-100-19-175.3-63.8-38.1000115S18S18-D20 PolarHBondContact O-N 2.97Å; S18-D20 PolarHBondContact OG-N 3.02Å
21Y76.9Confident84.8Confident62 Ų6263.8 Ų63.824%0.24332%0.317CS..EExtended strand (participates in β ladder)trans-165.2152.5-176.466.9-84.3000114E16 S18 A23E16-Y21 HydrophobicContact CG-CE2 3.98Å; E16-Y21 PolarHBondContact OE1-OH 3.38Å; E16-Y21 VanDerWaalsContact OE1-OH 3.1Å; S18-Y21 PolarHBondContact N-O 3.2Å; S18-Y21 PolarHBondContact O-N 3.47Å; S18-Y21 VanDerWaalsContact O-N 3.16Å; S18-Y21 WeakPolarHBondContact OG-CD1 3.34Å; S18-Y21 WeakPolarHBondContact OG-CE1 3.18Å; Y21-A23 HydrophobicContact CD2-CB 3.83Å; Y21-A23 HydrophobicContact CE2-CB 4.12Å
22T81.1Confident84.1Confident72 Ų7264.9 Ų64.944%0.44234%0.335SS..EExtended strand (participates in β ladder)trans-112.2127.4163.3-600000109I15 D17I15-T22 HydrophobicContact CB-CG2 4.34Å; I15-T22 HydrophobicContact CD1-CG2 3.5Å; I15-T22 VanDerWaalsContact CD1-CG2 3.5Å; I15-T22 HydrophobicContact CG2-CG2 4.48Å; D17-T22 PolarHBondContact OD1-OG1 2.91Å
23A87Confident83.7Confident15 Ų1566.8 Ų66.812%0.12435%0.354CS..EExtended strand (participates in β ladder)trans-147.3169.5178.500000111.7I15 E16 Y21I15-A23 CarbonylContact C-O 3.58Å; I15-A23 WeakPolarHBondContact CA-O 3.31Å; I15-A23 WeakPolarHBondContact CB-O 3.44Å; E16-A23 PolarHBondContact N-O 2.76Å; E16-A23 PolarHBondContact O-N 3.12Å; Y21-A23 HydrophobicContact CD2-CB 3.83Å; Y21-A23 HydrophobicContact CE2-CB 4.12Å
24L90Very high83.5Confident14 Ų1469.4 Ų69.47%0.07337%0.37CS..PPolyproline II helixtrans-67.7153.7163.7-64.7177.3000110.3E2 V13 R26 I85 F125 A126 L129E2-L24 HydrophobicContact CB-CD1 3.94Å; E2-L24 HydrophobicContact CB-CD2 3.94Å; E2-L24 HydrophobicContact CG-CD1 4.41Å; E2-L24 HydrophobicContact CG-CD2 3.69Å; V13-L24 HydrophobicContact CG1-CD2 4.18Å; L24-R26 WeakPolarHBondContact O-CG 3.15Å; L24-R26 PolarHBondContact O-N 3.5Å; L24-R26 VanDerWaalsContact O-N 3.08Å; L24-I85 HydrophobicContact CD1-CD1 4.22Å; L24-I85 HydrophobicContact CD1-CG2 3.92Å; L24-F125 HydrophobicContact CD2-CE1 4.1Å; L24-A126 HydrophobicContact CD1-CB 4.19Å; L24-L129 HydrophobicContact CD1-CD1 4.29Å; L24-L129 HydrophobicContact CD2-CD1 4Å; L24-L129 HydrophobicContact CG-CD1 3.6Å
25P89.5Confident83.6Confident0 Ų072.8 Ų72.80%039%0.388CS..PPolyproline II helixtrans-50.3117.2167.5-2933.9000112.2M1 L14 F27 L46 Y111M1-P25 PolarHBondContact N-O 3.34Å; M1-P25 WeakPolarHBondContact O-CD 3.43Å; L14-P25 HydrophobicContact CD2-CG 4.26Å; L14-P25 HydrophobicContact CG-CG 4.37Å; L14-P25 WeakPolarHBondContact O-CD 3.09Å; P25-F27 HydrophobicContact CB-CE2 4.17Å; P25-F27 HydrophobicContact CB-CZ 4.49Å; P25-L46 HydrophobicContact CB-CD1 4.1Å; P25-L46 HydrophobicContact CB-CD2 4.49Å; P25-L46 HydrophobicContact CG-CD1 4.38Å; P25-Y111 HydrophobicContact CB-CD1 4.49Å; P25-Y111 HydrophobicContact CB-CE1 3.91Å; P25-Y111 HydrophobicContact CG-CD1 4Å; P25-Y111 HydrophobicContact CG-CE1 3.92Å
26R87.8Confident83.8Confident62 Ų6276.7 Ų76.723%0.23441%0.406CS..PPolyproline II helixtrans-103.9136.5-179.1-71.8173.8-60.8174.12.1112E16 L24 D72E16-R26 IonicContact OE2-NE 3.01Å; L24-R26 WeakPolarHBondContact O-CG 3.15Å; L24-R26 PolarHBondContact O-N 3.5Å; L24-R26 VanDerWaalsContact O-N 3.08Å; R26-D72 IonicContact CZ-OD2 3.63Å; R26-D72 IonicContact NH1-OD2 3.21Å; R26-D72 PolarHBondContact NH1-OD2 3.02Å
27F88.9Confident84.1Confident42 Ų4282.1 Ų82.118%0.18444%0.435CS..  trans-128.9119.1176.1-61-75.2000110.6M1 P25 V29 K42 K45 L46M1-F27 HydrophobicContact CB-CD2 4.32Å; M1-F27 HydrophobicContact CB-CE2 4.19Å; M1-F27 HydrophobicContact CE-CD2 4.4Å; M1-F27 HydrophobicContact CE-CE2 4.36Å; M1-F27 HydrophobicContact SD-CE2 4.02Å; P25-F27 HydrophobicContact CB-CE2 4.17Å; P25-F27 HydrophobicContact CB-CZ 4.49Å; F27-V29 PolarHBondContact O-N 3.16Å; F27-K42 HydrophobicContact CB-CB 4.47Å; F27-K42 HydrophobicContact CB-CD 3.8Å; F27-K42 HydrophobicContact CB-CG 3.87Å; F27-K42 HydrophobicContact CD1-CB 3.93Å; F27-K42 HydrophobicContact CD1-CD 3.71Å; F27-K42 HydrophobicContact CD1-CG 4.03Å; F27-K42 HydrophobicContact CD2-CB 3.84Å; F27-K42 HydrophobicContact CD2-CG 4.15Å; F27-K42 HydrophobicContact CE1-CB 4.07Å; F27-K42 HydrophobicContact CE1-CD 4.49Å; F27-K42 HydrophobicContact CE2-CB 4Å; F27-K42 HydrophobicContact CG-CB 3.8Å; F27-K42 HydrophobicContact CG-CD 3.81Å; F27-K42 HydrophobicContact CG-CG 3.74Å; F27-K42 HydrophobicContact CZ-CB 4.11Å; F27-K45 HydrophobicContact CE1-CB 4.35Å; F27-L46 HydrophobicContact CE2-CD1 4.11Å; F27-L46 HydrophobicContact CZ-CD1 3.76Å; F27-L46 HydrophobicContact CZ-CD2 3.9Å; F27-L46 HydrophobicContact CZ-CG 3.7Å
28W88Confident84.8Confident154 Ų15482.4 Ų82.458%0.58344%0.436SS*.  trans-67.6131.8170.8-56110000110.2K42 L81W28-K42 PolarHBondContact O-NZ 3.22Å; W28-L81 HydrophobicContact CH2-CD1 3.79Å; W28-L81 HydrophobicContact CH2-CD2 3.55Å; W28-L81 HydrophobicContact CH2-CG 4.35Å; W28-L81 HydrophobicContact CZ3-CD1 4.33Å; W28-L81 HydrophobicContact CZ3-CD2 3.56Å
29V87.5Confident85.8Confident71 Ų7180.9 Ų80.943%0.4343%0.426SS..  trans-123.2136.9176.9-65.90000107.6F27 L38F27-V29 PolarHBondContact O-N 3.16Å; V29-L38 HydrophobicContact CB-CD2 4.37Å; V29-L38 HydrophobicContact CG1-CD1 4.48Å; V29-L38 HydrophobicContact CG1-CD2 3.65Å; V29-L38 HydrophobicContact CG1-CG 4.37Å
30K83.4Confident86.9Confident197 Ų19775.2 Ų75.286%0.85739%0.393SS*.  trans-73156.9165.4-69.2-174176.7-174.80107.8G32K30-G32 PolarHBondContact O-N 3.08Å
31N75Confident87.8Confident175 Ų17575.6 Ų75.694%0.93639%0.388SS*.SBendtrans-44.2129.5176.6-70.9-9.7000111.1
32G80.5Confident88.4Confident55 Ų5574.4 Ų74.457%0.56738%0.384SS*.SBendtrans149.7169.8-175.800000112.5K30K30-G32 PolarHBondContact O-N 3.08Å
33P84.2Confident88.8Confident104 Ų10471 Ų7168%0.67536%0.363SS*.  trans-68.9142.4-179.528.4-33.7000111.6D35P33-D35 VanDerWaalsContact C-N 3.33Å; P33-D35 PolarHBondContact O-N 3.34Å; P33-D35 VanDerWaalsContact O-N 3.12Å
34V89.5Confident88.8Confident54 Ų5475.4 Ų75.433%0.32738%0.381SS..  trans-83.282.8168.7-1780000108.7L38 I39 P84 I86V34-L38 HydrophobicContact CB-CD2 4.48Å; V34-L38 HydrophobicContact CG1-CD2 4.41Å; V34-L38 HydrophobicContact CG2-CD2 4.37Å; V34-I39 HydrophobicContact CG1-CD1 4.21Å; V34-I39 HydrophobicContact CG1-CG1 3.96Å; V34-P84 HydrophobicContact CB-CG 4.26Å; V34-P84 HydrophobicContact CG1-CG 4.39Å; V34-P84 HydrophobicContact CG2-CG 3.84Å; V34-I86 HydrophobicContact CG1-CG1 4.43Å
35D92.5Very high88.5Confident72 Ų7278.5 Ų78.539%0.38539%0.394SS..  trans-90.8174.9-177.273.422.1000113.7P33 N37 L38 I39P33-D35 VanDerWaalsContact C-N 3.33Å; P33-D35 PolarHBondContact O-N 3.34Å; P33-D35 VanDerWaalsContact O-N 3.12Å; D35-N37 VanDerWaalsContact C-N 3.28Å; D35-N37 PolarHBondContact O-N 3.01Å; D35-N37 WeakPolarHBondContact OD1-CA 3.11Å; D35-N37 WeakPolarHBondContact OD1-CB 3.26Å; D35-N37 PolarHBondContact OD1-N 2.86Å; D35-L38 PolarHBondContact O-N 3.31Å; D35-L38 WeakPolarHBondContact OD1-CB 3.22Å; D35-L38 PolarHBondContact OD1-N 3.48Å; D35-I39 VanDerWaalsContact O-CG1 3.26Å; D35-I39 WeakPolarHBondContact O-CG1 3.35Å; D35-I39 PolarHBondContact O-N 2.62Å
36H94.9Very high88.3Confident82 Ų8278.6 Ų78.638%0.3840%0.395SS..Hα-helixtrans-58.8-38.1179-70.4-177.3000112.9I39 K40 V59 K62H36-I39 PolarHBondContact O-N 3.44Å; H36-K40 WeakPolarHBondContact O-CB 3.41Å; H36-K40 WeakPolarHBondContact O-CG 3.36Å; H36-K40 PolarHBondContact O-N 3.2Å; H36-V59 HydrophobicContact CB-CG1 3.57Å; H36-K62 PolarHBondContact CD2-NZ 3.48Å; H36-K62 PolarHBondContact NE2-NZ 3.22Å
37N93.7Very high88.2Confident115 Ų11577.1 Ų77.162%0.61539%0.391SS*.Hα-helixtrans-69.7-40.1-177.4-71.4-23.6000110.9D35 K40 K41D35-N37 VanDerWaalsContact C-N 3.28Å; D35-N37 PolarHBondContact O-N 3.01Å; D35-N37 WeakPolarHBondContact OD1-CA 3.11Å; D35-N37 WeakPolarHBondContact OD1-CB 3.26Å; D35-N37 PolarHBondContact OD1-N 2.86Å; N37-K40 PolarHBondContact O-N 2.92Å; N37-K41 WeakPolarHBondContact O-CB 3.31Å; N37-K41 PolarHBondContact O-N 3Å
38L93.6Very high87.9Confident45 Ų4581.1 Ų81.124%0.23641%0.406CS..Hα-helixtrans-62.1-48.9174-173.363.7000110.5V29 V34 D35 K40 K41 K42V29-L38 HydrophobicContact CB-CD2 4.37Å; V29-L38 HydrophobicContact CG1-CD1 4.48Å; V29-L38 HydrophobicContact CG1-CD2 3.65Å; V29-L38 HydrophobicContact CG1-CG 4.37Å; V34-L38 HydrophobicContact CB-CD2 4.48Å; V34-L38 HydrophobicContact CG1-CD2 4.41Å; V34-L38 HydrophobicContact CG2-CD2 4.37Å; D35-L38 PolarHBondContact O-N 3.31Å; D35-L38 WeakPolarHBondContact OD1-CB 3.22Å; D35-L38 PolarHBondContact OD1-N 3.48Å; L38-K40 PolarHBondContact O-N 3.01Å; L38-K41 PolarHBondContact O-N 3.1Å; L38-K42 WeakPolarHBondContact O-CG 3.09Å; L38-K42 PolarHBondContact O-N 3.1Å
39I94.4Very high87.8Confident1 Ų179.1 Ų79.11%0.00540%0.398CS..Hα-helixtrans-59.5-47.8178.8-64.8167.4000110.5M1 V34 D35 H36 K41 K42 L43 V59 K62 I86 L88M1-I39 HydrophobicContact CE-CB 4.48Å; M1-I39 HydrophobicContact CE-CG2 3.82Å; V34-I39 HydrophobicContact CG1-CD1 4.21Å; V34-I39 HydrophobicContact CG1-CG1 3.96Å; D35-I39 VanDerWaalsContact O-CG1 3.26Å; D35-I39 WeakPolarHBondContact O-CG1 3.35Å; D35-I39 PolarHBondContact O-N 2.62Å; H36-I39 PolarHBondContact O-N 3.44Å; I39-K41 VanDerWaalsContact C-N 3.32Å; I39-K41 PolarHBondContact O-N 2.98Å; I39-K42 PolarHBondContact O-N 3.16Å; I39-K42 VanDerWaalsContact O-N 3.11Å; I39-L43 HydrophobicContact CG2-CD1 3.94Å; I39-L43 HydrophobicContact CG2-CG 4.42Å; I39-L43 PolarHBondContact O-N 2.87Å; I39-V59 HydrophobicContact CB-CG1 4.37Å; I39-V59 HydrophobicContact CB-CG2 4.32Å; I39-V59 HydrophobicContact CG2-CG1 4.35Å; I39-V59 HydrophobicContact CG2-CG2 3.68Å; I39-K62 HydrophobicContact CD1-CD 3.38Å; I39-I86 HydrophobicContact CD1-CG2 4.26Å; I39-L88 HydrophobicContact CG2-CD1 4.22Å; I39-L88 HydrophobicContact CG2-CD2 4.25Å
40K94.2Very high87.8Confident57 Ų5776.1 Ų76.125%0.24838%0.38CS..Hα-helixtrans-54.4-48.1175-75.5173.4179.4-176.40111.6H36 N37 L38 K42 L43 Q44 I55 N56 V59H36-K40 WeakPolarHBondContact O-CB 3.41Å; H36-K40 WeakPolarHBondContact O-CG 3.36Å; H36-K40 PolarHBondContact O-N 3.2Å; N37-K40 PolarHBondContact O-N 2.92Å; L38-K40 PolarHBondContact O-N 3.01Å; K40-K42 VanDerWaalsContact C-N 3.31Å; K40-K42 PolarHBondContact O-N 3.16Å; K40-L43 PolarHBondContact O-N 2.82Å; K40-Q44 WeakPolarHBondContact O-CG 3.47Å; K40-Q44 PolarHBondContact O-N 3.04Å; K40-I55 HydrophobicContact CB-CG2 4.39Å; K40-I55 HydrophobicContact CG-CG2 4.1Å; K40-N56 WeakPolarHBondContact CE-OD1 3.31Å; K40-N56 PolarHBondContact NZ-OD1 2.94Å; K40-V59 HydrophobicContact CG-CB 4.27Å; K40-V59 HydrophobicContact CG-CG1 4.28Å; K40-V59 HydrophobicContact CG-CG2 3.6Å
41K90.4Very high88.1Confident138 Ų13871.5 Ų71.560%0.637%0.365SS*.Hα-helixtrans-62.7-36.7178.5-174.6175.3-177.5173.20112.5N37 L38 I39N37-K41 WeakPolarHBondContact O-CB 3.31Å; N37-K41 PolarHBondContact O-N 3Å; L38-K41 PolarHBondContact O-N 3.1Å; I39-K41 VanDerWaalsContact C-N 3.32Å; I39-K41 PolarHBondContact O-N 2.98Å
42K90Very high88.9Confident38 Ų3868.3 Ų68.317%0.16535%0.354CS..Hα-helixtrans-72.2-40.7175.9-62.5-44.2-173.8163.30111.8M1 F27 W28 L38 I39 K40 Q44 K45M1-K42 HydrophobicContact CE-CB 4.19Å; F27-K42 HydrophobicContact CB-CB 4.47Å; F27-K42 HydrophobicContact CB-CD 3.8Å; F27-K42 HydrophobicContact CB-CG 3.87Å; F27-K42 HydrophobicContact CD1-CB 3.93Å; F27-K42 HydrophobicContact CD1-CD 3.71Å; F27-K42 HydrophobicContact CD1-CG 4.03Å; F27-K42 HydrophobicContact CD2-CB 3.84Å; F27-K42 HydrophobicContact CD2-CG 4.15Å; F27-K42 HydrophobicContact CE1-CB 4.07Å; F27-K42 HydrophobicContact CE1-CD 4.49Å; F27-K42 HydrophobicContact CE2-CB 4Å; F27-K42 HydrophobicContact CG-CB 3.8Å; F27-K42 HydrophobicContact CG-CD 3.81Å; F27-K42 HydrophobicContact CG-CG 3.74Å; F27-K42 HydrophobicContact CZ-CB 4.11Å; W28-K42 PolarHBondContact O-NZ 3.22Å; L38-K42 WeakPolarHBondContact O-CG 3.09Å; L38-K42 PolarHBondContact O-N 3.1Å; I39-K42 PolarHBondContact O-N 3.16Å; I39-K42 VanDerWaalsContact O-N 3.11Å; K40-K42 VanDerWaalsContact C-N 3.31Å; K40-K42 PolarHBondContact O-N 3.16Å; K42-Q44 VanDerWaalsContact C-N 3.31Å; K42-Q44 PolarHBondContact O-N 2.85Å; K42-K45 WeakPolarHBondContact O-CB 3.2Å; K42-K45 PolarHBondContact O-N 2.91Å; K42-K45 VanDerWaalsContact O-N 3.08Å
43L89.8Confident89.5Confident0 Ų069.3 Ų69.30%035%0.352CS..Hα-helixtrans-61.9-38.7174.3-78.1167.1000112.3M1 V3 I39 K40 K45 L46 N47 I55 V59 L88 F97M1-L43 HydrophobicContact SD-CD2 3.83Å; M1-L43 HydrophobicContact SD-CG 4.11Å; V3-L43 HydrophobicContact CG2-CD2 4.45Å; I39-L43 HydrophobicContact CG2-CD1 3.94Å; I39-L43 HydrophobicContact CG2-CG 4.42Å; I39-L43 PolarHBondContact O-N 2.87Å; K40-L43 PolarHBondContact O-N 2.82Å; L43-K45 PolarHBondContact O-N 3.29Å; L43-K45 VanDerWaalsContact O-N 3.16Å; L43-L46 CarbonylContact O-C 3.54Å; L43-L46 WeakPolarHBondContact O-CA 3.36Å; L43-L46 PolarHBondContact O-N 2.69Å; L43-N47 PolarHBondContact O-N 2.9Å; L43-I55 HydrophobicContact CB-CG2 4.19Å; L43-I55 HydrophobicContact CD1-CG2 4Å; L43-V59 HydrophobicContact CD1-CG2 3.63Å; L43-L88 HydrophobicContact CD1-CD1 3.66Å; L43-L88 HydrophobicContact CD1-CD2 4.49Å; L43-L88 HydrophobicContact CD2-CD1 3.44Å; L43-L88 VanDerWaalsContact CD2-CD1 3.44Å; L43-L88 HydrophobicContact CG-CD1 3.79Å; L43-F97 HydrophobicContact CD2-CE1 3.88Å; L43-F97 HydrophobicContact CD2-CZ 3.63Å
44Q87.3Confident89.9Confident107 Ų10766.9 Ų66.950%0.533%0.332SS..Hα-helixtrans-56.7-29.3174-78.4175.9-18.800112.8K40 K42 N47 I55 H103K40-Q44 WeakPolarHBondContact O-CG 3.47Å; K40-Q44 PolarHBondContact O-N 3.04Å; K42-Q44 VanDerWaalsContact C-N 3.31Å; K42-Q44 PolarHBondContact O-N 2.85Å; Q44-N47 VanDerWaalsContact O-CB 3.28Å; Q44-N47 WeakPolarHBondContact O-CB 3.19Å; Q44-N47 PolarHBondContact O-N 3.41Å; Q44-I55 HydrophobicContact CG-CD1 4.23Å; Q44-H103 PolarHBondContact O-CD2 3.18Å
45K84.6Confident90.1Very high80 Ų8064.7 Ų64.735%0.34832%0.318SS..Hα-helixtrans-71.4-29.6174.2-68.4-163164.1-144.40113.6F27 K42 L43 N47 P101 D105F27-K45 HydrophobicContact CE1-CB 4.35Å; K42-K45 WeakPolarHBondContact O-CB 3.2Å; K42-K45 PolarHBondContact O-N 2.91Å; K42-K45 VanDerWaalsContact O-N 3.08Å; L43-K45 PolarHBondContact O-N 3.29Å; L43-K45 VanDerWaalsContact O-N 3.16Å; K45-N47 VanDerWaalsContact C-N 3.34Å; K45-P101 WeakPolarHBondContact O-CB 3.48Å; K45-D105 IonicContact NZ-OD2 3.49Å; K45-D105 PolarHBondContact NZ-OD2 2.86Å
46L85.3Confident90.2Very high2 Ų263.8 Ų63.81%0.0131%0.313CS..Hα-helixtrans-85.2-15.2174.4-57.6178.4000112L14 P25 F27 L43 Y48 F97 Y111L14-L46 HydrophobicContact CD2-CD1 4.19Å; P25-L46 HydrophobicContact CB-CD1 4.1Å; P25-L46 HydrophobicContact CB-CD2 4.49Å; P25-L46 HydrophobicContact CG-CD1 4.38Å; F27-L46 HydrophobicContact CE2-CD1 4.11Å; F27-L46 HydrophobicContact CZ-CD1 3.76Å; F27-L46 HydrophobicContact CZ-CD2 3.9Å; F27-L46 HydrophobicContact CZ-CG 3.7Å; L43-L46 CarbonylContact O-C 3.54Å; L43-L46 WeakPolarHBondContact O-CA 3.36Å; L43-L46 PolarHBondContact O-N 2.69Å; L46-Y48 PolarHBondContact O-N 2.99Å; L46-F97 HydrophobicContact CB-CD1 3.78Å; L46-F97 HydrophobicContact CB-CE1 4.05Å; L46-Y111 HydrophobicContact CD2-CD1 4.13Å; L46-Y111 HydrophobicContact CD2-CD2 4.44Å; L46-Y111 HydrophobicContact CD2-CE1 3.61Å; L46-Y111 HydrophobicContact CD2-CE2 3.95Å; L46-Y111 HydrophobicContact CD2-CG 4.5Å; L46-Y111 VanDerWaalsContact CD2-CZ 3.5Å
47N84Confident90.2Very high30 Ų3063.7 Ų63.716%0.1632%0.315CS..BIsolated β-bridgetrans-61.7133.3-171.3-171.224.4000111.2L43 Q44 K45 R49 C50 V102L43-N47 PolarHBondContact O-N 2.9Å; Q44-N47 VanDerWaalsContact O-CB 3.28Å; Q44-N47 WeakPolarHBondContact O-CB 3.19Å; Q44-N47 PolarHBondContact O-N 3.41Å; K45-N47 VanDerWaalsContact C-N 3.34Å; N47-R49 PolarHBondContact OD1-N 3.4Å; N47-C50 PolarHBondContact ND2-O 2.92Å; N47-C50 WeakPolarHBondContact OD1-CA 3.4Å; N47-C50 WeakPolarHBondContact OD1-CB 3.2Å; N47-C50 PolarHBondContact OD1-N 2.84Å; N47-C50 PolarHBondContact OD1-SG 3.11Å; N47-V102 PolarHBondContact O-N 3.22Å
48Y82.3Confident90.2Very high127 Ų12758.4 Ų58.450%0.49829%0.287SS..SBendtrans-105.4-54.1164.5178.3-110.2000110.6L46 C96 T98 V102L46-Y48 PolarHBondContact O-N 2.99Å; Y48-C96 PolarHBondContact N-O 3.34Å; Y48-T98 HydrophobicContact CD1-CG2 3.26Å; Y48-T98 HydrophobicContact CD2-CG2 4.04Å; Y48-T98 HydrophobicContact CE1-CG2 3.93Å; Y48-T98 HydrophobicContact CG-CG2 3.33Å; Y48-V102 HydrophobicContact CD2-CG2 3.77Å; Y48-V102 HydrophobicContact CE2-CG2 4.42Å
49R86.8Confident90.3Very high112 Ų11256.2 Ų56.242%0.42328%0.276SS..SBendtrans-146.112.9-174.668.6-178173.2164.5-2.4115.1N47 N51 E94 G95 C96N47-R49 PolarHBondContact OD1-N 3.4Å; R49-N51 PolarHBondContact O-N 3.22Å; R49-E94 IonicContact CZ-OE2 2.7Å; R49-E94 IonicContact NH1-OE2 2.95Å; R49-E94 PolarHBondContact NH1-OE2 3.34Å; R49-E94 PolarHBondContact NH2-O 2.7Å; R49-E94 IonicContact NH2-OE2 3.21Å; R49-E94 PolarHBondContact NH2-OE2 2.64Å; R49-G95 PolarHBondContact NE-O 3.26Å; R49-G95 VanDerWaalsContact NE-O 3.09Å; R49-G95 PolarHBondContact NH2-O 3.21Å; R49-C96 HydrophobicContact CG-CB 4.28Å; R49-C96 PolarHBondContact N-O 2.94Å; R49-C96 VanDerWaalsContact N-O 3.17Å
50C88.1Confident90.4Very high7 Ų760.8 Ų60.85%0.04730%0.299CS..  trans-60.3128.6176-50.70000109.5N47 E54 I55 C96N47-C50 PolarHBondContact ND2-O 2.92Å; N47-C50 WeakPolarHBondContact OD1-CA 3.4Å; N47-C50 WeakPolarHBondContact OD1-CB 3.2Å; N47-C50 PolarHBondContact OD1-N 2.84Å; N47-C50 PolarHBondContact OD1-SG 3.11Å; C50-E54 WeakPolarHBondContact CA-OE2 3.34Å; C50-I55 HydrophobicContact CB-CD1 3.95Å; C50-I55 HydrophobicContact CB-CG1 3.63Å; C50-C96 VanDerWaalsContact CA-CB 3.48Å; C50-C96 HydrophobicContact CB-CB 3.64Å; C50-C96 WeakPolarHBondContact CB-SG 3.34Å; C50-C96 WeakPolarHBondContact SG-CB 3.35Å; C50-C96 PolarHBondContact SG-O 2.93Å; C50-C96 VanDerWaalsContact SG-O 3.36Å; C50-C96 CovalentContact SG-SG 2.03Å; C50-C96 PolarHBondContact SG-SG 2.7Å
51N90.2Very high90.5Very high100 Ų10062 Ų6254%0.53531%0.311SS..  trans-68.5150.1169.7-71.4-28.4000109.5R49 S53 E54 I55R49-N51 PolarHBondContact O-N 3.22Å; N51-S53 PolarHBondContact O-N 3.42Å; N51-S53 VanDerWaalsContact O-N 3.12Å; N51-E54 HydrophobicContact CB-CG 4.21Å; N51-E54 PolarHBondContact N-OE2 2.91Å; N51-E54 PolarHBondContact O-N 3.2Å; N51-I55 PolarHBondContact O-N 3.12Å
52P90.9Very high90.7Very high109 Ų10958.1 Ų58.171%0.70830%0.295SS*.Hα-helixtrans-54.9-33.4178.5-28.435.7000114.1N56P52-N56 WeakPolarHBondContact O-CB 3.37Å; P52-N56 PolarHBondContact O-N 3.31Å
53S92.5Very high91Very high75 Ų7561.2 Ų61.252%0.52431%0.309SS..Hα-helixtrans-65.2-44.7175.6-163.30000111.9N51 I55 N56 D57N51-S53 PolarHBondContact O-N 3.42Å; N51-S53 VanDerWaalsContact O-N 3.12Å; S53-I55 VanDerWaalsContact C-N 3.35Å; S53-I55 PolarHBondContact O-N 3.08Å; S53-N56 WeakPolarHBondContact O-CA 3.48Å; S53-N56 WeakPolarHBondContact O-CB 3.35Å; S53-N56 PolarHBondContact O-N 2.81Å; S53-D57 PolarHBondContact O-N 3.06Å
54E92.8Very high91.3Very high53 Ų5367.2 Ų67.225%0.24834%0.338CS..Hα-helixtrans-62-44179.5-63.1171.6139.700110.8C50 N51 N56 D57 M58 S92C50-E54 WeakPolarHBondContact CA-OE2 3.34Å; N51-E54 HydrophobicContact CB-CG 4.21Å; N51-E54 PolarHBondContact N-OE2 2.91Å; N51-E54 PolarHBondContact O-N 3.2Å; E54-N56 VanDerWaalsContact C-N 3.29Å; E54-N56 PolarHBondContact O-N 3Å; E54-D57 PolarHBondContact O-N 3.16Å; E54-M58 HydrophobicContact CB-CE 4.12Å; E54-M58 WeakPolarHBondContact O-CE 3.37Å; E54-M58 VanDerWaalsContact O-CG 3.31Å; E54-M58 WeakPolarHBondContact O-CG 3.35Å; E54-M58 PolarHBondContact O-N 3.42Å; E54-S92 VanDerWaalsContact OE1-CB 3.25Å; E54-S92 WeakPolarHBondContact OE1-CB 3.32Å
55I93.2Very high91.6Very high9 Ų963.5 Ų63.55%0.04632%0.319CS..Hα-helixtrans-60.9-41.5174.3-65.6-180000110.6K40 L43 Q44 C50 N51 S53 V59K40-I55 HydrophobicContact CB-CG2 4.39Å; K40-I55 HydrophobicContact CG-CG2 4.1Å; L43-I55 HydrophobicContact CB-CG2 4.19Å; L43-I55 HydrophobicContact CD1-CG2 4Å; Q44-I55 HydrophobicContact CG-CD1 4.23Å; C50-I55 HydrophobicContact CB-CD1 3.95Å; C50-I55 HydrophobicContact CB-CG1 3.63Å; N51-I55 PolarHBondContact O-N 3.12Å; S53-I55 VanDerWaalsContact C-N 3.35Å; S53-I55 PolarHBondContact O-N 3.08Å; I55-V59 HydrophobicContact CG2-CG2 4.38Å; I55-V59 WeakPolarHBondContact O-CG2 3.31Å; I55-V59 PolarHBondContact O-N 3.34Å; I55-V59 VanDerWaalsContact O-N 3.1Å
56N94.9Very high92Very high52 Ų5261.7 Ų61.728%0.27831%0.312SS..Hα-helixtrans-63.7-44.7179.5-173.461.7000111.7K40 P52 S53 E54 V59 I60K40-N56 WeakPolarHBondContact CE-OD1 3.31Å; K40-N56 PolarHBondContact NZ-OD1 2.94Å; P52-N56 WeakPolarHBondContact O-CB 3.37Å; P52-N56 PolarHBondContact O-N 3.31Å; S53-N56 WeakPolarHBondContact O-CA 3.48Å; S53-N56 WeakPolarHBondContact O-CB 3.35Å; S53-N56 PolarHBondContact O-N 2.81Å; E54-N56 VanDerWaalsContact C-N 3.29Å; E54-N56 PolarHBondContact O-N 3Å; N56-V59 PolarHBondContact O-N 2.94Å; N56-I60 WeakPolarHBondContact ND2-CD1 3.47Å; N56-I60 VanDerWaalsContact O-CG1 3.32Å; N56-I60 WeakPolarHBondContact O-CG1 3.3Å; N56-I60 PolarHBondContact O-N 3Å
57D94.4Very high92.4Very high80 Ų8065.4 Ų65.443%0.42834%0.335SS..Hα-helixtrans-62.2-47.5178.7-64.1-21.6000110.6S53 E54 V59 I60 T61S53-D57 PolarHBondContact O-N 3.06Å; E54-D57 PolarHBondContact O-N 3.16Å; D57-V59 VanDerWaalsContact C-N 3.27Å; D57-V59 PolarHBondContact O-N 3.5Å; D57-I60 PolarHBondContact O-N 3.12Å; D57-I60 VanDerWaalsContact O-N 3.13Å; D57-T61 PolarHBondContact O-N 3.35Å; D57-T61 PolarHBondContact O-OG1 2.93Å; D57-T61 VanDerWaalsContact O-OG1 3.08Å
58M95.2Very high92.7Very high4 Ų464.6 Ų64.62%0.0233%0.333CS..Hα-helixtrans-53.5-43.7174.4-73.6-175.4-120.100112.6E54 K62 L88 H89 F97E54-M58 HydrophobicContact CB-CE 4.12Å; E54-M58 WeakPolarHBondContact O-CE 3.37Å; E54-M58 VanDerWaalsContact O-CG 3.31Å; E54-M58 WeakPolarHBondContact O-CG 3.35Å; E54-M58 PolarHBondContact O-N 3.42Å; M58-K62 PolarHBondContact O-N 3.06Å; M58-K62 VanDerWaalsContact O-N 3.08Å; M58-L88 HydrophobicContact CB-CD2 4.31Å; M58-L88 WeakPolarHBondContact O-CD2 3.09Å; M58-H89 WeakPolarHBondContact CG-O 3.49Å; M58-F97 HydrophobicContact CE-CE2 3.74Å; M58-F97 HydrophobicContact CE-CZ 3.87Å; M58-F97 HydrophobicContact SD-CE2 3.57Å; M58-F97 VanDerWaalsContact SD-CE2 3.57Å; M58-F97 HydrophobicContact SD-CZ 3.73Å
59V96Very high93.1Very high0 Ų062 Ų620%032%0.323CS..Hα-helixtrans-71.2-35-178.1173.80000111.8H36 I39 K40 L43 I55 N56 D57 K62H36-V59 HydrophobicContact CB-CG1 3.57Å; I39-V59 HydrophobicContact CB-CG1 4.37Å; I39-V59 HydrophobicContact CB-CG2 4.32Å; I39-V59 HydrophobicContact CG2-CG1 4.35Å; I39-V59 HydrophobicContact CG2-CG2 3.68Å; K40-V59 HydrophobicContact CG-CB 4.27Å; K40-V59 HydrophobicContact CG-CG1 4.28Å; K40-V59 HydrophobicContact CG-CG2 3.6Å; L43-V59 HydrophobicContact CD1-CG2 3.63Å; I55-V59 HydrophobicContact CG2-CG2 4.38Å; I55-V59 WeakPolarHBondContact O-CG2 3.31Å; I55-V59 PolarHBondContact O-N 3.34Å; I55-V59 VanDerWaalsContact O-N 3.1Å; N56-V59 PolarHBondContact O-N 2.94Å; D57-V59 VanDerWaalsContact C-N 3.27Å; D57-V59 PolarHBondContact O-N 3.5Å; V59-K62 WeakPolarHBondContact O-CD 3.46Å; V59-K62 VanDerWaalsContact O-CG 3.3Å; V59-K62 WeakPolarHBondContact O-CG 3.18Å; V59-K62 PolarHBondContact O-NZ 2.86Å
60I95.9Very high93.2Very high96 Ų9658.8 Ų58.849%0.49231%0.314SS..Hα-helixtrans-69-44.1176.7-71.3168000110.2N56 D57 K62N56-I60 WeakPolarHBondContact ND2-CD1 3.47Å; N56-I60 VanDerWaalsContact O-CG1 3.32Å; N56-I60 WeakPolarHBondContact O-CG1 3.3Å; N56-I60 PolarHBondContact O-N 3Å; D57-I60 PolarHBondContact O-N 3.12Å; D57-I60 VanDerWaalsContact O-N 3.13Å; I60-K62 VanDerWaalsContact C-N 3.28Å; I60-K62 PolarHBondContact O-N 3Å
61T95.3Very high93Very high82 Ų8265.6 Ų65.650%0.50334%0.343SS..SBendtrans-88.39.5-177.765.90000113.8D57D57-T61 PolarHBondContact O-N 3.35Å; D57-T61 PolarHBondContact O-OG1 2.93Å; D57-T61 VanDerWaalsContact O-OG1 3.08Å
62K95.7Very high92.7Very high58 Ų5862 Ų6225%0.25232%0.324SS..  trans-57.3152.1-178.876.7-174.8178.2-53.40111.6H36 I39 M58 V59 I60 I86 H87 L88H36-K62 PolarHBondContact CD2-NZ 3.48Å; H36-K62 PolarHBondContact NE2-NZ 3.22Å; I39-K62 HydrophobicContact CD1-CD 3.38Å; M58-K62 PolarHBondContact O-N 3.06Å; M58-K62 VanDerWaalsContact O-N 3.08Å; V59-K62 WeakPolarHBondContact O-CD 3.46Å; V59-K62 VanDerWaalsContact O-CG 3.3Å; V59-K62 WeakPolarHBondContact O-CG 3.18Å; V59-K62 PolarHBondContact O-NZ 2.86Å; I60-K62 VanDerWaalsContact C-N 3.28Å; I60-K62 PolarHBondContact O-N 3Å; K62-I86 HydrophobicContact CB-CG2 3.94Å; K62-I86 HydrophobicContact CD-CG2 3.97Å; K62-I86 HydrophobicContact CG-CG2 4.28Å; K62-H87 VanDerWaalsContact CA-O 3.31Å; K62-H87 WeakPolarHBondContact CA-O 3.35Å; K62-H87 WeakPolarHBondContact CB-O 3.04Å; K62-L88 HydrophobicContact CB-CD2 3.56Å
63Q96.3Very high92.3Very high102 Ų10264.3 Ų64.348%0.47732%0.322SS..EExtended strand (participates in β ladder)trans-121147.4171.3-62176.3-26.900109.9Y65 I86 H87Q63-Y65 HydrophobicContact CB-CD1 4.2Å; Q63-Y65 HydrophobicContact CB-CE1 3.88Å; Q63-Y65 PolarHBondContact OE1-OH 3.13Å; Q63-I86 CarbonylContact O-C 3.58Å; Q63-I86 WeakPolarHBondContact O-CA 3.48Å; Q63-H87 HydrophobicContact CB-CB 4.13Å; Q63-H87 PolarHBondContact N-O 2.91Å; Q63-H87 PolarHBondContact O-N 2.98Å
64Q95Very high92Very high127 Ų12766.7 Ų66.759%0.59333%0.326SS*.EExtended strand (participates in β ladder)trans-97.9113171.1-176173.6-71.500108.5H66 T67 I86Q64-H66 WeakPolarHBondContact CG-O 3.04Å; Q64-T67 VanDerWaalsContact CD-OG1 3.24Å; Q64-T67 PolarHBondContact NE2-OG1 2.69Å; Q64-I86 HydrophobicContact CB-CD1 4.11Å; Q64-I86 HydrophobicContact CG-CD1 4.07Å
65Y94.8Very high91.8Very high28 Ų2865.7 Ų65.711%0.1132%0.322CS..EExtended strand (participates in β ladder)trans-86.1-32.3179.8-73.3-9.5000113E2 Q63 I85 H87 P122 R123 A126E2-Y65 WeakPolarHBondContact OE2-CE2 2.97Å; Q63-Y65 HydrophobicContact CB-CD1 4.2Å; Q63-Y65 HydrophobicContact CB-CE1 3.88Å; Q63-Y65 PolarHBondContact OE1-OH 3.13Å; Y65-I85 PolarHBondContact N-O 3.34Å; Y65-H87 HydrophobicContact CD1-CB 3.95Å; Y65-H87 HydrophobicContact CD2-CB 3.72Å; Y65-H87 HydrophobicContact CE1-CB 3.64Å; Y65-H87 AromaticContact CE1-CG 3.88Å; Y65-H87 HydrophobicContact CE2-CB 3.4Å; Y65-H87 AromaticContact CE2-CG 3.52Å; Y65-H87 AromaticContact CE2-ND1 3.61Å; Y65-H87 HydrophobicContact CG-CB 4Å; Y65-H87 AromaticContact CZ-CD2 3.69Å; Y65-H87 AromaticContact CZ-CG 3.25Å; Y65-H87 AromaticContact CZ-ND1 3.64Å; Y65-H87 PolarHBondContact OH-CD2 2.78Å; Y65-H87 VanDerWaalsContact OH-CD2 3.23Å; Y65-H87 PolarHBondContact OH-CE1 2.72Å; Y65-H87 PolarHBondContact OH-ND1 3.17Å; Y65-H87 PolarHBondContact OH-NE2 2.91Å; Y65-P122 HydrophobicContact CE2-CB 4.45Å; Y65-R123 HydrophobicContact CD1-CB 4.3Å; Y65-R123 HydrophobicContact CD1-CG 3.96Å; Y65-R123 HydrophobicContact CD2-CB 3.95Å; Y65-R123 HydrophobicContact CD2-CG 3.99Å; Y65-R123 HydrophobicContact CE1-CB 4.04Å; Y65-R123 HydrophobicContact CE1-CG 4.17Å; Y65-R123 HydrophobicContact CE2-CB 3.65Å; Y65-R123 HydrophobicContact CE2-CG 4.19Å; Y65-R123 HydrophobicContact CG-CB 4.25Å; Y65-R123 HydrophobicContact CG-CG 3.86Å; Y65-A126 HydrophobicContact CD2-CB 3.91Å
66H93.5Very high91.8Very high43 Ų4369.1 Ų69.120%0.19934%0.343CS..EExtended strand (participates in β ladder)trans-150.6157.2-177.5-179.157.3000111.1Q64 Y69 P84 I85 L127 V130Q64-H66 WeakPolarHBondContact CG-O 3.04Å; H66-Y69 PolarHBondContact NE2-O 3.44Å; H66-P84 CarbonylContact O-C 3.54Å; H66-P84 WeakPolarHBondContact O-CA 3.31Å; H66-I85 HydrophobicContact CB-CB 3.98Å; H66-I85 HydrophobicContact CB-CD1 4.14Å; H66-I85 HydrophobicContact CB-CG1 4.05Å; H66-I85 PolarHBondContact O-N 3.17Å; H66-L127 HydrophobicContact CB-CD2 3.96Å; H66-V130 HydrophobicContact CB-CG2 4.37Å; H66-V130 WeakPolarHBondContact NE2-CG1 3.37Å
67T92.1Very high91.6Very high79 Ų7974 Ų7449%0.48537%0.369SS..EExtended strand (participates in β ladder)trans-148.3127.7163.1-73.30000108.7Q64Q64-T67 VanDerWaalsContact CD-OG1 3.24Å; Q64-T67 PolarHBondContact NE2-OG1 2.69Å
68G90.9Very high91.7Very high13 Ų1378.6 Ų78.613%0.13439%0.388CS..EExtended strand (participates in β ladder)trans136.3-149.1177.800000110.9E82 G83G68-E82 WeakPolarHBondContact O-CA 3.38Å; G68-E82 VanDerWaalsContact O-CG 3.31Å; G68-E82 WeakPolarHBondContact O-CG 2.97Å; G68-G83 PolarHBondContact N-O 3.21Å; G68-G83 PolarHBondContact O-N 3.09Å
69Y90.7Very high91.6Very high74 Ų7481.1 Ų81.129%0.2941%0.409SS..EExtended strand (participates in β ladder)trans-56.2140.6-175-177.3-90000112.4H66 N75 W80 A131 Y133H66-Y69 PolarHBondContact NE2-O 3.44Å; Y69-N75 PolarHBondContact OH-ND2 3.1Å; Y69-W80 HydrophobicContact CD2-CB 4.01Å; Y69-W80 AromaticContact CD2-CD1 3.83Å; Y69-W80 HydrophobicContact CD2-CG 4.01Å; Y69-W80 HydrophobicContact CE2-CB 3.6Å; Y69-W80 HydrophobicContact CE2-CG 4.05Å; Y69-A131 HydrophobicContact CD1-CB 4.2Å; Y69-A131 HydrophobicContact CE1-CB 3.97Å; Y69-Y133 HydrophobicContact CD1-CE2 4.09Å; Y69-Y133 AromaticContact CE1-CE2 3.95Å; Y69-Y133 HydrophobicContact CE1-CE2 3.95Å
70L88.5Confident91.4Very high43 Ų4387.6 Ų87.623%0.22543%0.434CS..EExtended strand (participates in β ladder)trans-123.5129.6175.3-60.1175.7000109.2D72 N75 L81 I85 V130L70-D72 PolarHBondContact O-N 3.17Å; L70-N75 PolarHBondContact O-ND2 3.08Å; L70-L81 HydrophobicContact CB-CB 4.06Å; L70-L81 PolarHBondContact N-O 3Å; L70-I85 HydrophobicContact CD2-CD1 4.16Å; L70-I85 HydrophobicContact CD2-CG1 4.02Å; L70-V130 HydrophobicContact CD2-CG2 4.39Å
71K83.9Confident91Very high151 Ų15184.6 Ų84.666%0.65742%0.419SS*.  trans-67.5124.3178.2-169.9178.3177.1-1790109.8A131K71-A131 HydrophobicContact CB-CB 4.06Å; K71-A131 HydrophobicContact CD-CB 4.4Å; K71-A131 HydrophobicContact CG-CB 4.41Å
72D84.1Confident90.8Very high24 Ų2487 Ų8713%0.12842%0.424CS..  trans-145.4147.9173.4-162.9-83000110.6R26 L70 Q74 N75 L81R26-D72 IonicContact CZ-OD2 3.63Å; R26-D72 IonicContact NH1-OD2 3.21Å; R26-D72 PolarHBondContact NH1-OD2 3.02Å; L70-D72 PolarHBondContact O-N 3.17Å; D72-Q74 PolarHBondContact O-N 2.77Å; D72-Q74 VanDerWaalsContact OD1-CB 3.28Å; D72-Q74 WeakPolarHBondContact OD1-CB 3.32Å; D72-Q74 WeakPolarHBondContact OD1-CG 3.49Å; D72-Q74 PolarHBondContact OD1-N 3.32Å; D72-Q74 PolarHBondContact OD1-NE2 3Å; D72-N75 PolarHBondContact N-ND2 3.02Å; D72-N75 VanDerWaalsContact N-ND2 3.16Å; D72-N75 WeakPolarHBondContact O-CB 3.33Å; D72-N75 PolarHBondContact O-N 3.42Å; D72-N75 VanDerWaalsContact O-N 3.16Å; D72-L81 HydrophobicContact CB-CD1 3.58Å; D72-L81 HydrophobicContact CB-CG 3.9Å
73K83Confident90.6Very high157 Ų15785 Ų8568%0.68342%0.42SS*.THydrogen-bonded Turntrans-64.6-18.517767.5-179-179.2-179.40113.4
74Q85.8Confident90.4Very high126 Ų12682 Ų8259%0.58941%0.409SS*.THydrogen-bonded Turntrans-92-2.8178.9-64163.692.500113.2D72D72-Q74 PolarHBondContact O-N 2.77Å; D72-Q74 VanDerWaalsContact OD1-CB 3.28Å; D72-Q74 WeakPolarHBondContact OD1-CB 3.32Å; D72-Q74 WeakPolarHBondContact OD1-CG 3.49Å; D72-Q74 PolarHBondContact OD1-N 3.32Å; D72-Q74 PolarHBondContact OD1-NE2 3Å
75N89.3Confident90.4Very high31 Ų3176.3 Ų76.317%0.16638%0.383CS..  trans-66.6137.7176.2-67.2-15.2000110Y69 L70 D72 A79 W80 L81Y69-N75 PolarHBondContact OH-ND2 3.1Å; L70-N75 PolarHBondContact O-ND2 3.08Å; D72-N75 PolarHBondContact N-ND2 3.02Å; D72-N75 VanDerWaalsContact N-ND2 3.16Å; D72-N75 WeakPolarHBondContact O-CB 3.33Å; D72-N75 PolarHBondContact O-N 3.42Å; D72-N75 VanDerWaalsContact O-N 3.16Å; N75-A79 CarbonylContact C-O 3.56Å; N75-A79 WeakPolarHBondContact CA-O 3.18Å; N75-W80 HydrophobicContact CB-CB 4.34Å; N75-W80 WeakPolarHBondContact OD1-CA 3.4Å; N75-L81 PolarHBondContact OD1-N 2.96Å
76T92.6Very high90.4Very high82 Ų8275.5 Ų75.550%0.50338%0.38SS..BIsolated β-bridgetrans-133.1173.8177.865.90000109.6H78 A79T76-H78 PolarHBondContact O-N 2.76Å; T76-H78 VanDerWaalsContact O-N 3.08Å; T76-H78 PolarHBondContact OG1-N 2.03Å; T76-A79 PolarHBondContact N-O 2.87Å; T76-A79 PolarHBondContact O-N 3.36Å; T76-A79 PolarHBondContact OG1-N 2.82Å; T76-A79 PolarHBondContact OG1-O 2.84Å
77D91.3Very high90.6Very high153 Ų15374.2 Ų74.282%0.81837%0.374SS*.THydrogen-bonded Turntrans-58.5-23.5178.1-61.3-11.6000113.5
78H94.9Very high90.8Very high178 Ų17870.4 Ų70.482%0.82435%0.351SS*.THydrogen-bonded Turntrans-113.3-8.6-176.1-62.6-64.6000114.4T76T76-H78 PolarHBondContact O-N 2.76Å; T76-H78 VanDerWaalsContact O-N 3.08Å; T76-H78 PolarHBondContact OG1-N 2.03Å
79A93.2Very high91Very high56 Ų5672.2 Ų72.246%0.46336%0.356SS..BIsolated β-bridgetrans-149.8124.4-177.400000110.8N75 T76N75-A79 CarbonylContact C-O 3.56Å; N75-A79 WeakPolarHBondContact CA-O 3.18Å; T76-A79 PolarHBondContact N-O 2.87Å; T76-A79 PolarHBondContact O-N 3.36Å; T76-A79 PolarHBondContact OG1-N 2.82Å; T76-A79 PolarHBondContact OG1-O 2.84Å
80W91.6Very high91.1Very high137 Ų13768.8 Ų68.852%0.51934%0.343SS..  trans-137.3161.8177.657.688.7000112Y69 N75Y69-W80 HydrophobicContact CD2-CB 4.01Å; Y69-W80 AromaticContact CD2-CD1 3.83Å; Y69-W80 HydrophobicContact CD2-CG 4.01Å; Y69-W80 HydrophobicContact CE2-CB 3.6Å; Y69-W80 HydrophobicContact CE2-CG 4.05Å; N75-W80 HydrophobicContact CB-CB 4.34Å; N75-W80 WeakPolarHBondContact OD1-CA 3.4Å
81L89.6Confident91.1Very high33 Ų3372.4 Ų72.417%0.17336%0.362CS..EExtended strand (participates in β ladder)trans-83.1132.2170.4-57.5-163.2000110.6W28 L70 D72 N75W28-L81 HydrophobicContact CH2-CD1 3.79Å; W28-L81 HydrophobicContact CH2-CD2 3.55Å; W28-L81 HydrophobicContact CH2-CG 4.35Å; W28-L81 HydrophobicContact CZ3-CD1 4.33Å; W28-L81 HydrophobicContact CZ3-CD2 3.56Å; L70-L81 HydrophobicContact CB-CB 4.06Å; L70-L81 PolarHBondContact N-O 3Å; D72-L81 HydrophobicContact CB-CD1 3.58Å; D72-L81 HydrophobicContact CB-CG 3.9Å; N75-L81 PolarHBondContact OD1-N 2.96Å
82E89.8Confident91.3Very high132 Ų13265.8 Ų65.862%0.61734%0.335SS*.EExtended strand (participates in β ladder)trans-135144.8174.4-160.7-178.3130.200109.3G68G68-E82 WeakPolarHBondContact O-CA 3.38Å; G68-E82 VanDerWaalsContact O-CG 3.31Å; G68-E82 WeakPolarHBondContact O-CG 2.97Å
83G90.9Very high91.1Very high16 Ų1669.3 Ų69.317%0.16537%0.367CS..EExtended strand (participates in β ladder)trans164179.9170.800000113.6G68G68-G83 PolarHBondContact N-O 3.21Å; G68-G83 PolarHBondContact O-N 3.09Å
84P93.1Very high90.9Very high38 Ų3868.2 Ų68.225%0.24737%0.365CS..EExtended strand (participates in β ladder)trans-82.2144.617831.8-33.7000112.4V34 H66 I86V34-P84 HydrophobicContact CB-CG 4.26Å; V34-P84 HydrophobicContact CG1-CG 4.39Å; V34-P84 HydrophobicContact CG2-CG 3.84Å; H66-P84 CarbonylContact O-C 3.54Å; H66-P84 WeakPolarHBondContact O-CA 3.31Å; P84-I86 HydrophobicContact CB-CD1 3.9Å; P84-I86 HydrophobicContact CB-CG1 4.24Å; P84-I86 HydrophobicContact CG-CD1 4.37Å; P84-I86 HydrophobicContact CG-CG1 4.36Å
85I94.4Very high90.8Very high9 Ų962.5 Ų62.55%0.04634%0.339CS..EExtended strand (participates in β ladder)trans-94.4106.8158.3-60.3-178.2000107.5E2 L24 Y65 H66 L70 A126 V130E2-I85 HydrophobicContact CB-CG2 4.26Å; L24-I85 HydrophobicContact CD1-CD1 4.22Å; L24-I85 HydrophobicContact CD1-CG2 3.92Å; Y65-I85 PolarHBondContact N-O 3.34Å; H66-I85 HydrophobicContact CB-CB 3.98Å; H66-I85 HydrophobicContact CB-CD1 4.14Å; H66-I85 HydrophobicContact CB-CG1 4.05Å; H66-I85 PolarHBondContact O-N 3.17Å; L70-I85 HydrophobicContact CD2-CD1 4.16Å; L70-I85 HydrophobicContact CD2-CG1 4.02Å; I85-A126 HydrophobicContact CG2-CB 4.12Å; I85-V130 HydrophobicContact CD1-CG2 3.29Å; I85-V130 HydrophobicContact CG1-CG2 4.48Å
86I95.7Very high90.7Very high11 Ų1161.1 Ų61.16%0.05633%0.332CS..EExtended strand (participates in β ladder)trans-94123.8173.4-54.7-58.5000109M1 E2 V34 I39 K62 Q63 Q64 P84 L88M1-I86 CarbonylContact C-O 3.58Å; M1-I86 WeakPolarHBondContact CA-O 3.35Å; E2-I86 PolarHBondContact N-O 2.96Å; V34-I86 HydrophobicContact CG1-CG1 4.43Å; I39-I86 HydrophobicContact CD1-CG2 4.26Å; K62-I86 HydrophobicContact CB-CG2 3.94Å; K62-I86 HydrophobicContact CD-CG2 3.97Å; K62-I86 HydrophobicContact CG-CG2 4.28Å; Q63-I86 CarbonylContact O-C 3.58Å; Q63-I86 WeakPolarHBondContact O-CA 3.48Å; Q64-I86 HydrophobicContact CB-CD1 4.11Å; Q64-I86 HydrophobicContact CG-CD1 4.07Å; P84-I86 HydrophobicContact CB-CD1 3.9Å; P84-I86 HydrophobicContact CB-CG1 4.24Å; P84-I86 HydrophobicContact CG-CD1 4.37Å; P84-I86 HydrophobicContact CG-CG1 4.36Å; I86-L88 HydrophobicContact CG2-CD2 4.37Å; I86-L88 HydrophobicContact CG2-CG 4.38Å
87H96.6Very high90.4Very high15 Ų1557.5 Ų57.57%0.06931%0.309CS..EExtended strand (participates in β ladder)trans-87.5137.3170.6172.366.6000111.2E2 S4 K62 Q63 Y65E2-H87 CarbonylContact O-C 3.54Å; E2-H87 VanDerWaalsContact O-CA 3.32Å; E2-H87 WeakPolarHBondContact O-CA 3.17Å; E2-H87 IonicContact OE2-CE1 3.91Å; E2-H87 PolarHBondContact OE2-CE1 3.46Å; E2-H87 IonicContact OE2-CG 3.7Å; E2-H87 IonicContact OE2-ND1 2.62Å; E2-H87 PolarHBondContact OE2-ND1 3Å; S4-H87 PolarHBondContact OG-CE1 2.66Å; S4-H87 VanDerWaalsContact OG-CE1 3.31Å; K62-H87 VanDerWaalsContact CA-O 3.31Å; K62-H87 WeakPolarHBondContact CA-O 3.35Å; K62-H87 WeakPolarHBondContact CB-O 3.04Å; Q63-H87 HydrophobicContact CB-CB 4.13Å; Q63-H87 PolarHBondContact N-O 2.91Å; Q63-H87 PolarHBondContact O-N 2.98Å; Y65-H87 HydrophobicContact CD1-CB 3.95Å; Y65-H87 HydrophobicContact CD2-CB 3.72Å; Y65-H87 HydrophobicContact CE1-CB 3.64Å; Y65-H87 AromaticContact CE1-CG 3.88Å; Y65-H87 HydrophobicContact CE2-CB 3.4Å; Y65-H87 AromaticContact CE2-CG 3.52Å; Y65-H87 AromaticContact CE2-ND1 3.61Å; Y65-H87 HydrophobicContact CG-CB 4Å; Y65-H87 AromaticContact CZ-CD2 3.69Å; Y65-H87 AromaticContact CZ-CG 3.25Å; Y65-H87 AromaticContact CZ-ND1 3.64Å; Y65-H87 PolarHBondContact OH-CD2 2.78Å; Y65-H87 VanDerWaalsContact OH-CD2 3.23Å; Y65-H87 PolarHBondContact OH-CE1 2.72Å; Y65-H87 PolarHBondContact OH-ND1 3.17Å; Y65-H87 PolarHBondContact OH-NE2 2.91Å
88L96Very high89.6Confident0 Ų051.5 Ų51.50%028%0.278CS..EExtended strand (participates in β ladder)trans-135.9138.3174.5-59.8163.8000108.3M1 E2 V3 S4 I39 L43 M58 K62 I86M1-L88 HydrophobicContact CE-CD1 4.01Å; M1-L88 HydrophobicContact CG-CD1 3.67Å; M1-L88 HydrophobicContact CG-CG 4.46Å; M1-L88 HydrophobicContact SD-CD1 3.31Å; M1-L88 WeakPolarHBondContact SD-CD1 3.4Å; E2-L88 PolarHBondContact O-N 3.27Å; V3-L88 CarbonylContact C-O 3.54Å; V3-L88 VanDerWaalsContact CA-O 3.29Å; V3-L88 WeakPolarHBondContact CA-O 3.25Å; V3-L88 HydrophobicContact CG2-CB 4.46Å; V3-L88 HydrophobicContact CG2-CD1 4.38Å; S4-L88 PolarHBondContact N-O 3.42Å; I39-L88 HydrophobicContact CG2-CD1 4.22Å; I39-L88 HydrophobicContact CG2-CD2 4.25Å; L43-L88 HydrophobicContact CD1-CD1 3.66Å; L43-L88 HydrophobicContact CD1-CD2 4.49Å; L43-L88 HydrophobicContact CD2-CD1 3.44Å; L43-L88 VanDerWaalsContact CD2-CD1 3.44Å; L43-L88 HydrophobicContact CG-CD1 3.79Å; M58-L88 HydrophobicContact CB-CD2 4.31Å; M58-L88 WeakPolarHBondContact O-CD2 3.09Å; K62-L88 HydrophobicContact CB-CD2 3.56Å; I86-L88 HydrophobicContact CG2-CD2 4.37Å; I86-L88 HydrophobicContact CG2-CG 4.38Å
89H95.2Very high88.2Confident51 Ų5145.1 Ų45.124%0.23625%0.253CS..EExtended strand (participates in β ladder)trans-110.1116.8179.3-170.959000110.7S4 M58 N91S4-H89 PolarHBondContact O-ND1 2.77Å; S4-H89 PolarHBondContact OG-ND1 3.08Å; M58-H89 WeakPolarHBondContact CG-O 3.49Å; H89-N91 PolarHBondContact CD2-OD1 3.1Å; H89-N91 PolarHBondContact NE2-OD1 3.43Å; H89-N91 PolarHBondContact O-N 3.07Å; H89-N91 VanDerWaalsContact O-N 3.12Å
90D93.2Very high86.9Confident2 Ų250 Ų501%0.01126%0.26CS..  trans-7596.9174.7-177.64.2000110.2V3 S4 R5 S92 G95 C96 F97V3-D90 HydrophobicContact CG1-CB 4.42Å; S4-D90 PolarHBondContact O-N 3.26Å; R5-D90 HydrophobicContact CB-CB 4.34Å; D90-S92 VanDerWaalsContact C-N 3.3Å; D90-S92 WeakPolarHBondContact OD1-CB 3.21Å; D90-S92 PolarHBondContact OD1-N 2.57Å; D90-S92 PolarHBondContact OD1-OG 3.12Å; D90-S92 PolarHBondContact OD2-OG 2.82Å; D90-G95 WeakPolarHBondContact OD2-CA 3.36Å; D90-C96 PolarHBondContact OD2-N 3.23Å; D90-F97 HydrophobicContact CB-CD2 4.14Å; D90-F97 HydrophobicContact CB-CE2 4.11Å
91N89.1Confident85.6Confident119 Ų11944.1 Ų44.164%0.63624%0.239SC*.  trans-83.93.3175.9-79.4-43.5000113.9H89H89-N91 PolarHBondContact CD2-OD1 3.1Å; H89-N91 PolarHBondContact NE2-OD1 3.43Å; H89-N91 PolarHBondContact O-N 3.07Å; H89-N91 VanDerWaalsContact O-N 3.12Å
92S87.3Confident84.2Confident12 Ų1246.9 Ų46.98%0.08426%0.257CS..  trans-67.3145.3-17968.30000111.4E54 D90 E94 G95 C96E54-S92 VanDerWaalsContact OE1-CB 3.25Å; E54-S92 WeakPolarHBondContact OE1-CB 3.32Å; D90-S92 VanDerWaalsContact C-N 3.3Å; D90-S92 WeakPolarHBondContact OD1-CB 3.21Å; D90-S92 PolarHBondContact OD1-N 2.57Å; D90-S92 PolarHBondContact OD1-OG 3.12Å; D90-S92 PolarHBondContact OD2-OG 2.82Å; S92-E94 VanDerWaalsContact C-N 3.29Å; S92-E94 PolarHBondContact O-N 3.45Å; S92-G95 PolarHBondContact O-N 2.95Å; S92-G95 VanDerWaalsContact OG-C 3.29Å; S92-G95 WeakPolarHBondContact OG-CA 3.29Å; S92-G95 PolarHBondContact OG-N 2.91Å; S92-G95 VanDerWaalsContact OG-N 3.1Å; S92-C96 PolarHBondContact OG-N 3.41Å; S92-C96 VanDerWaalsContact OG-N 3.07Å
93A79.7Confident82.8Confident97 Ų9745.9 Ų45.980%0.80225%0.252SS*.SBendtrans-57.7-40.9-173.900000112.8R5R5-A93 PolarHBondContact NH2-O 3.42Å
94E80.3Confident81Confident135 Ų13547 Ų4763%0.63126%0.26SS*.SBendtrans-110.9-1.4-176.4-61.5-173.8-175.300114.2R5 R49 S92R5-E94 PolarHBondContact NH1-O 3.49Å; R5-E94 PolarHBondContact NH2-O 3.31Å; R49-E94 IonicContact CZ-OE2 2.7Å; R49-E94 IonicContact NH1-OE2 2.95Å; R49-E94 PolarHBondContact NH1-OE2 3.34Å; R49-E94 PolarHBondContact NH2-O 2.7Å; R49-E94 IonicContact NH2-OE2 3.21Å; R49-E94 PolarHBondContact NH2-OE2 2.64Å; S92-E94 VanDerWaalsContact C-N 3.29Å; S92-E94 PolarHBondContact O-N 3.45Å
95G82.6Confident79.1Confident5 Ų551.3 Ų51.35%0.05228%0.281CS..  trans80.6126.2-171.300000110R5 R49 D90 S92R5-G95 VanDerWaalsContact CZ-CA 3.46Å; R49-G95 PolarHBondContact NE-O 3.26Å; R49-G95 VanDerWaalsContact NE-O 3.09Å; R49-G95 PolarHBondContact NH2-O 3.21Å; D90-G95 WeakPolarHBondContact OD2-CA 3.36Å; S92-G95 PolarHBondContact O-N 2.95Å; S92-G95 VanDerWaalsContact OG-C 3.29Å; S92-G95 WeakPolarHBondContact OG-CA 3.29Å; S92-G95 PolarHBondContact OG-N 2.91Å; S92-G95 VanDerWaalsContact OG-N 3.1Å
96C87.6Confident77.2Confident3 Ų353.9 Ų53.92%0.0230%0.297CS..SBendtrans-109.7-6.7-171.677.40000112.8Y48 R49 C50 D90 S92Y48-C96 PolarHBondContact N-O 3.34Å; R49-C96 HydrophobicContact CG-CB 4.28Å; R49-C96 PolarHBondContact N-O 2.94Å; R49-C96 VanDerWaalsContact N-O 3.17Å; C50-C96 VanDerWaalsContact CA-CB 3.48Å; C50-C96 HydrophobicContact CB-CB 3.64Å; C50-C96 WeakPolarHBondContact CB-SG 3.34Å; C50-C96 WeakPolarHBondContact SG-CB 3.35Å; C50-C96 PolarHBondContact SG-O 2.93Å; C50-C96 VanDerWaalsContact SG-O 3.36Å; C50-C96 CovalentContact SG-SG 2.03Å; C50-C96 PolarHBondContact SG-SG 2.7Å; D90-C96 PolarHBondContact OD2-N 3.23Å; S92-C96 PolarHBondContact OG-N 3.41Å; S92-C96 VanDerWaalsContact OG-N 3.07Å
97F87.2Confident75Confident5 Ų563.7 Ų63.72%0.02234%0.339CS..BIsolated β-bridgetrans-102.2143.5167.4-52.7-76.8000111.5V3 L14 L43 L46 M58 D90 W113V3-F97 HydrophobicContact CG1-CD2 3.85Å; V3-F97 HydrophobicContact CG1-CE2 3.77Å; L14-F97 HydrophobicContact CD2-CB 4.24Å; L43-F97 HydrophobicContact CD2-CE1 3.88Å; L43-F97 HydrophobicContact CD2-CZ 3.63Å; L46-F97 HydrophobicContact CB-CD1 3.78Å; L46-F97 HydrophobicContact CB-CE1 4.05Å; M58-F97 HydrophobicContact CE-CE2 3.74Å; M58-F97 HydrophobicContact CE-CZ 3.87Å; M58-F97 HydrophobicContact SD-CE2 3.57Å; M58-F97 VanDerWaalsContact SD-CE2 3.57Å; M58-F97 HydrophobicContact SD-CZ 3.73Å; D90-F97 HydrophobicContact CB-CD2 4.14Å; D90-F97 HydrophobicContact CB-CE2 4.11Å; F97-W113 HydrophobicContact CB-CZ2 4.07Å; F97-W113 HydrophobicContact CD2-CZ2 4.4Å; F97-W113 PolarHBondContact O-NE1 3.07Å
98T73.2Confident72.9Confident27 Ų2766.8 Ų66.817%0.16636%0.363CS..  trans-128167.5179.4740000111.5Y48 Y100Y48-T98 HydrophobicContact CD1-CG2 3.26Å; Y48-T98 HydrophobicContact CD2-CG2 4.04Å; Y48-T98 HydrophobicContact CE1-CG2 3.93Å; Y48-T98 HydrophobicContact CG-CG2 3.33Å; T98-Y100 PolarHBondContact O-N 3.39Å; T98-Y100 VanDerWaalsContact O-N 3.12Å; T98-Y100 PolarHBondContact OG1-N 3.04Å; T98-Y100 PolarHBondContact OG1-O 3.5Å; T98-Y100 VanDerWaalsContact OG1-O 3.06Å
99P66.2Low71.3Confident45 Ų4570.5 Ų70.529%0.29238%0.377SS..SBendtrans-55.1-22170.1-31.339.3000115.7P101 Y111P99-P101 WeakPolarHBondContact O-CD 3.19Å; P99-Y111 WeakPolarHBondContact CA-O 3.25Å; P99-Y111 WeakPolarHBondContact CB-O 3.3Å; P99-Y111 PolarHBondContact O-N 2.94Å
100Y66.6Low70.3Confident159 Ų15973 Ų7362%0.62439%0.389SS*.SBendtrans-124.884.5-173.7-52.4-70.3000109.8T98T98-Y100 PolarHBondContact O-N 3.39Å; T98-Y100 VanDerWaalsContact O-N 3.12Å; T98-Y100 PolarHBondContact OG1-N 3.04Å; T98-Y100 PolarHBondContact OG1-O 3.5Å; T98-Y100 VanDerWaalsContact OG1-O 3.06Å
101P63.2Low70Confident12 Ų1273.6 Ų73.68%0.07839%0.391CS..  trans-61.4141.2176.7-1120.5000111K45 P99 H103 A104 Y111K45-P101 WeakPolarHBondContact O-CB 3.48Å; P99-P101 WeakPolarHBondContact O-CD 3.19Å; P101-H103 PolarHBondContact O-N 2.83Å; P101-A104 HydrophobicContact CB-CB 4.19Å; P101-A104 HydrophobicContact CG-CB 4.12Å; P101-A104 PolarHBondContact O-N 2.83Å; P101-Y111 HydrophobicContact CG-CD2 3.24Å; P101-Y111 HydrophobicContact CG-CE2 3.44Å; P101-Y111 VanDerWaalsContact CG-CE2 3.44Å; P101-Y111 HydrophobicContact CG-CG 4.25Å
102V61.3Low69.8Low91 Ų9172.8 Ų72.855%0.55238%0.379SS*.THydrogen-bonded Turntrans-63.7-27.7-178.5-176.70000111.6N47 Y48N47-V102 PolarHBondContact O-N 3.22Å; Y48-V102 HydrophobicContact CD2-CG2 3.77Å; Y48-V102 HydrophobicContact CE2-CG2 4.42Å
103H58.5Low69.8Low111 Ų11174.8 Ų74.851%0.51439%0.385SS..THydrogen-bonded Turntrans-112.326.4-176.2-57.5-57.4000113.3Q44 P101 D105Q44-H103 PolarHBondContact O-CD2 3.18Å; P101-H103 PolarHBondContact O-N 2.83Å; H103-D105 PolarHBondContact O-N 3.39Å
104A55.1Low70.3Confident39 Ų3971.4 Ų71.432%0.32235%0.353SS..  trans-70101.1173.300000109.7P101 V106P101-A104 HydrophobicContact CB-CB 4.19Å; P101-A104 HydrophobicContact CG-CB 4.12Å; P101-A104 PolarHBondContact O-N 2.83Å; A104-V106 PolarHBondContact O-N 3.39Å
105D53.2Low70.9Confident130 Ų13069.4 Ų69.470%0.69535%0.349SS*.SBendtrans-57.8-18.4177.8-54.9-42000112.4K45 H103K45-D105 IonicContact NZ-OD2 3.49Å; K45-D105 PolarHBondContact NZ-OD2 2.86Å; H103-D105 PolarHBondContact O-N 3.39Å
106V52.5Low71.3Confident62 Ų6269.2 Ų69.238%0.37635%0.347SS..SBendtrans-126.4110.8-174.3-168.30000109.1A104 S108 R109A104-V106 PolarHBondContact O-N 3.39Å; V106-S108 WeakPolarHBondContact CG1-OG 3.43Å; V106-S108 PolarHBondContact O-N 2.89Å; V106-R109 HydrophobicContact CB-CG 4.12Å; V106-R109 HydrophobicContact CG1-CG 4.42Å; V106-R109 PolarHBondContact O-N 3.21Å
107K51.3Low71.6Confident218 Ų21872.8 Ų72.895%0.94837%0.37SS*.THydrogen-bonded Turntrans-54.3-24.1177.2-80.6-175.8175.8-178.20114.1
108S51.5Low71.7Confident80 Ų8079.4 Ų79.456%0.55941%0.406SS*.THydrogen-bonded Turntrans-82.9-10.4179.264.40000114.5V106 Q110V106-S108 WeakPolarHBondContact CG1-OG 3.43Å; V106-S108 PolarHBondContact O-N 2.89Å; S108-Q110 PolarHBondContact O-N 2.88Å; S108-Q110 VanDerWaalsContact O-N 3.1Å
109R62.1Low72.6Confident78 Ų7884.3 Ų84.329%0.29444%0.436SS..  trans-85.186.2175.7-73.2-173.9173.8-169.8-4.4109.3E16 V106 Y111E16-R109 WeakPolarHBondContact OE1-CD 3.37Å; E16-R109 WeakPolarHBondContact OE1-CG 3.19Å; E16-R109 IonicContact OE1-CZ 2.77Å; E16-R109 IonicContact OE1-NE 3.93Å; E16-R109 PolarHBondContact OE1-NE 3.44Å; E16-R109 IonicContact OE1-NH1 3.4Å; E16-R109 IonicContact OE1-NH2 2.64Å; V106-R109 HydrophobicContact CB-CG 4.12Å; V106-R109 HydrophobicContact CG1-CG 4.42Å; V106-R109 PolarHBondContact O-N 3.21Å; R109-Y111 HydrophobicContact CB-CE2 4.21Å
110Q75.4Confident73.9Confident104 Ų10484.2 Ų84.249%0.48644%0.435SS..EExtended strand (participates in β ladder)trans-82132.2168.7-62.5-173.614.500108.2D17 S108D17-Q110 PolarHBondContact N-O 3.13Å; D17-Q110 VanDerWaalsContact O-O 3.13Å; S108-Q110 PolarHBondContact O-N 2.88Å; S108-Q110 VanDerWaalsContact O-N 3.1Å
111Y85.2Confident75.1Confident13 Ų1379.9 Ų79.95%0.05143%0.425CS..EExtended strand (participates in β ladder)trans-97.7155.9167.3-63.7-87.3000107.6I15 E16 P25 L46 P99 P101 R109I15-Y111 CarbonylContact O-C 3.53Å; I15-Y111 WeakPolarHBondContact O-CA 3.41Å; E16-Y111 HydrophobicContact CB-CD1 4.27Å; E16-Y111 HydrophobicContact CB-CE1 3.99Å; E16-Y111 HydrophobicContact CG-CE1 4.31Å; P25-Y111 HydrophobicContact CB-CD1 4.49Å; P25-Y111 HydrophobicContact CB-CE1 3.91Å; P25-Y111 HydrophobicContact CG-CD1 4Å; P25-Y111 HydrophobicContact CG-CE1 3.92Å; L46-Y111 HydrophobicContact CD2-CD1 4.13Å; L46-Y111 HydrophobicContact CD2-CD2 4.44Å; L46-Y111 HydrophobicContact CD2-CE1 3.61Å; L46-Y111 HydrophobicContact CD2-CE2 3.95Å; L46-Y111 HydrophobicContact CD2-CG 4.5Å; L46-Y111 VanDerWaalsContact CD2-CZ 3.5Å; P99-Y111 WeakPolarHBondContact CA-O 3.25Å; P99-Y111 WeakPolarHBondContact CB-O 3.3Å; P99-Y111 PolarHBondContact O-N 2.94Å; P101-Y111 HydrophobicContact CG-CD2 3.24Å; P101-Y111 HydrophobicContact CG-CE2 3.44Å; P101-Y111 VanDerWaalsContact CG-CE2 3.44Å; P101-Y111 HydrophobicContact CG-CG 4.25Å; R109-Y111 HydrophobicContact CB-CE2 4.21Å
112R85.5Confident76.5Confident102 Ų10280.4 Ų80.439%0.38543%0.428SS..EExtended strand (participates in β ladder)trans-151.6156.4165.464.3174.4172.2106.46.5111.1I15 D17 I114I15-R112 HydrophobicContact CD1-CG 3.81Å; I15-R112 HydrophobicContact CG1-CG 3.69Å; I15-R112 VanDerWaalsContact CG1-O 3.31Å; I15-R112 WeakPolarHBondContact CG1-O 3.49Å; I15-R112 PolarHBondContact N-O 2.92Å; I15-R112 PolarHBondContact O-N 2.95Å; D17-R112 HydrophobicContact CB-CG 4.21Å; D17-R112 IonicContact OD1-NH2 2.94Å; D17-R112 IonicContact OD2-CZ 2.66Å; D17-R112 IonicContact OD2-NE 3.91Å; D17-R112 PolarHBondContact OD2-NE 2.91Å; D17-R112 IonicContact OD2-NH2 3.57Å; D17-R112 PolarHBondContact OD2-NH2 2.64Å; R112-I114 HydrophobicContact CG-CG2 4.32Å
113W88.2Confident78.1Confident55 Ų5581.8 Ų81.821%0.20842%0.423CS..EExtended strand (participates in β ladder)trans-83.7125.1168.5-70.4104.7000109V3 R5 K12 V13 L14 F97V3-W113 HydrophobicContact CG1-CH2 4.01Å; V3-W113 WeakPolarHBondContact O-CZ3 3.39Å; R5-W113 HydrophobicContact CB-CH2 3.81Å; R5-W113 HydrophobicContact CB-CZ3 3.9Å; K12-W113 HydrophobicContact CB-CB 4.41Å; K12-W113 HydrophobicContact CB-CD2 4.42Å; K12-W113 HydrophobicContact CB-CE3 3.69Å; K12-W113 HydrophobicContact CB-CZ3 4.32Å; K12-W113 HydrophobicContact CD-CB 4.36Å; V13-W113 VanDerWaalsContact C-CE3 3.4Å; V13-W113 WeakPolarHBondContact O-CA 3.27Å; L14-W113 HydrophobicContact CB-CD2 4.41Å; L14-W113 HydrophobicContact CB-CE3 4.1Å; L14-W113 HydrophobicContact CB-CH2 4.12Å; L14-W113 HydrophobicContact CB-CZ2 4.41Å; L14-W113 HydrophobicContact CB-CZ3 3.95Å; L14-W113 HydrophobicContact CD1-CD2 4.05Å; L14-W113 HydrophobicContact CD1-CG 4.34Å; L14-W113 HydrophobicContact CD1-CZ2 4.31Å; F97-W113 HydrophobicContact CB-CZ2 4.07Å; F97-W113 HydrophobicContact CD2-CZ2 4.4Å; F97-W113 PolarHBondContact O-NE1 3.07Å
114I89.7Confident79.8Confident26 Ų2680 Ų8013%0.13342%0.418CS..EExtended strand (participates in β ladder)trans-104.7143.6167.362.8171.6000109.6K12 V13 I15 R112 F125K12-I114 CarbonylContact C-O 3.48Å; K12-I114 WeakPolarHBondContact CA-O 3.48Å; K12-I114 WeakPolarHBondContact CB-O 3.45Å; V13-I114 HydrophobicContact CB-CG1 4.31Å; V13-I114 PolarHBondContact N-O 3.34Å; V13-I114 WeakPolarHBondContact O-CG1 3.44Å; V13-I114 PolarHBondContact O-N 3.21Å; I15-I114 HydrophobicContact CD1-CD1 4.43Å; I15-I114 HydrophobicContact CD1-CG2 3.34Å; I15-I114 HydrophobicContact CG1-CG2 3.79Å; I15-I114 HydrophobicContact CG2-CD1 3.77Å; I15-I114 HydrophobicContact CG2-CG1 4.06Å; R112-I114 HydrophobicContact CG-CG2 4.32Å; I114-F125 HydrophobicContact CD1-CD2 4.48Å; I114-F125 HydrophobicContact CD1-CE1 4.03Å; I114-F125 HydrophobicContact CD1-CE2 3.58Å; I114-F125 HydrophobicContact CD1-CZ 3.33Å
115V91.9Very high81.5Confident92 Ų9279.8 Ų79.856%0.55841%0.41SS*.EExtended strand (participates in β ladder)trans-80128.4170.1-178.90000107.7K12K12-V115 HydrophobicContact CG-CG2 4.23Å
116V92.5Very high83.4Confident1 Ų173.6 Ų73.61%0.00638%0.377CS..PPolyproline II helixtrans-92.4138.2174.8-173.70000108T11 V13 T120 F125T11-V116 PolarHBondContact O-N 2.95Å; V13-V116 HydrophobicContact CB-CG2 4.01Å; V13-V116 HydrophobicContact CG2-CG2 3.45Å; V13-V116 VanDerWaalsContact CG2-CG2 3.45Å; V116-T120 HydrophobicContact CG1-CG2 3.61Å; V116-T120 WeakPolarHBondContact CG1-O 3.46Å; V116-F125 HydrophobicContact CG1-CB 4.28Å; V116-F125 HydrophobicContact CG2-CG 4.46Å
117P93Very high85.2Confident78 Ų7872.7 Ų72.751%0.50637%0.37SS..PPolyproline II helixtrans-56.6146.1176.2-23.733.3000111.8T119 T120P117-T119 PolarHBondContact O-N 2.99Å; P117-T120 PolarHBondContact O-N 3.38Å; P117-T120 VanDerWaalsContact O-O 3.14Å
118D89.9Confident87Confident144 Ų14465.7 Ų65.777%0.7735%0.348SS*.THydrogen-bonded Turntrans-61.2-18.8-179.6-60.7-27.4000113.5T120D118-T120 VanDerWaalsContact C-N 3.31Å
119T92.5Very high88.4Confident130 Ų13064.6 Ų64.680%0.79834%0.335SS*.THydrogen-bonded Turntrans-82.5-4.7174.856.50000113.8P117P117-T119 PolarHBondContact O-N 2.99Å
120T92.2Very high89.3Confident43 Ų4361.6 Ų61.626%0.26433%0.326SS..SBendtrans-123.3122.7-173.3-57.70000109.6V116 P117 D118 D124 F125V116-T120 HydrophobicContact CG1-CG2 3.61Å; V116-T120 WeakPolarHBondContact CG1-O 3.46Å; P117-T120 PolarHBondContact O-N 3.38Å; P117-T120 VanDerWaalsContact O-O 3.14Å; D118-T120 VanDerWaalsContact C-N 3.31Å; T120-D124 HydrophobicContact CG2-CB 3.96Å; T120-F125 HydrophobicContact CG2-CB 4.12Å
121T93Very high88.8Confident68 Ų6857.8 Ų57.842%0.41731%0.312SS..  trans-78.1159.2174.569.70000111R123 D124 F125T121-R123 PolarHBondContact O-N 3.24Å; T121-R123 VanDerWaalsContact O-N 3.16Å; T121-R123 PolarHBondContact OG1-N 3.44Å; T121-D124 WeakPolarHBondContact CB-OD2 3.38Å; T121-D124 WeakPolarHBondContact CG2-OD2 3.43Å; T121-D124 PolarHBondContact N-OD2 2.95Å; T121-D124 VanDerWaalsContact N-OD2 3.1Å; T121-D124 PolarHBondContact O-N 2.83Å; T121-D124 PolarHBondContact OG1-N 2.84Å; T121-D124 PolarHBondContact OG1-OD2 3.49Å; T121-F125 PolarHBondContact O-N 3.07Å
122P92.7Very high87.2Confident23 Ų2364.4 Ų64.415%0.14935%0.348CS..Hα-helixtrans-52.6-35.1170.2-27.735.3000112.7T11 V13 Y65 A126T11-P122 HydrophobicContact CG2-CG 3.72Å; V13-P122 HydrophobicContact CG2-CB 4.39Å; Y65-P122 HydrophobicContact CE2-CB 4.45Å; P122-A126 VanDerWaalsContact O-CB 3.3Å; P122-A126 WeakPolarHBondContact O-CB 3.44Å; P122-A126 PolarHBondContact O-N 3.48Å
123R94.4Very high85.1Confident120 Ų12068 Ų6845%0.45336%0.364SS..Hα-helixtrans-64.7-48.8175.2-174.3172.4-176.9-100-0.9112Y65 T121 F125 A126 L127Y65-R123 HydrophobicContact CD1-CB 4.3Å; Y65-R123 HydrophobicContact CD1-CG 3.96Å; Y65-R123 HydrophobicContact CD2-CB 3.95Å; Y65-R123 HydrophobicContact CD2-CG 3.99Å; Y65-R123 HydrophobicContact CE1-CB 4.04Å; Y65-R123 HydrophobicContact CE1-CG 4.17Å; Y65-R123 HydrophobicContact CE2-CB 3.65Å; Y65-R123 HydrophobicContact CE2-CG 4.19Å; Y65-R123 HydrophobicContact CG-CB 4.25Å; Y65-R123 HydrophobicContact CG-CG 3.86Å; T121-R123 PolarHBondContact O-N 3.24Å; T121-R123 VanDerWaalsContact O-N 3.16Å; T121-R123 PolarHBondContact OG1-N 3.44Å; R123-F125 VanDerWaalsContact C-N 3.29Å; R123-F125 PolarHBondContact O-N 2.87Å; R123-A126 PolarHBondContact O-N 3.16Å; R123-L127 HydrophobicContact CG-CD1 3.88Å; R123-L127 HydrophobicContact CG-CG 4.29Å; R123-L127 WeakPolarHBondContact O-CB 3.45Å; R123-L127 VanDerWaalsContact O-CG 3.27Å; R123-L127 WeakPolarHBondContact O-CG 3.46Å; R123-L127 PolarHBondContact O-N 2.93Å
124D93.4Very high82.3Confident75 Ų7578.6 Ų78.640%0.40141%0.411SS..Hα-helixtrans-62.2-41.8179.2-57.3-39.9000110.9T120 T121 L127 S128T120-D124 HydrophobicContact CG2-CB 3.96Å; T121-D124 WeakPolarHBondContact CB-OD2 3.38Å; T121-D124 WeakPolarHBondContact CG2-OD2 3.43Å; T121-D124 PolarHBondContact N-OD2 2.95Å; T121-D124 VanDerWaalsContact N-OD2 3.1Å; T121-D124 PolarHBondContact O-N 2.83Å; T121-D124 PolarHBondContact OG1-N 2.84Å; T121-D124 PolarHBondContact OG1-OD2 3.49Å; D124-L127 PolarHBondContact O-N 2.93Å; D124-S128 WeakPolarHBondContact O-CB 3.09Å; D124-S128 PolarHBondContact O-N 2.78Å
125F92.4Very high82Confident34 Ų3481.3 Ų81.315%0.14943%0.425CS..Hα-helixtrans-59.3-49.4173.7179.8-95.4000111.4V13 I15 L24 I114 V116 T120 T121 R123 L127 S128 L129V13-F125 HydrophobicContact CB-CD1 4.27Å; V13-F125 HydrophobicContact CB-CE1 4.4Å; V13-F125 HydrophobicContact CG1-CD1 3.9Å; V13-F125 HydrophobicContact CG1-CE1 3.88Å; V13-F125 HydrophobicContact CG2-CD1 4.3Å; I15-F125 HydrophobicContact CG2-CE1 4.1Å; I15-F125 HydrophobicContact CG2-CZ 4.14Å; L24-F125 HydrophobicContact CD2-CE1 4.1Å; I114-F125 HydrophobicContact CD1-CD2 4.48Å; I114-F125 HydrophobicContact CD1-CE1 4.03Å; I114-F125 HydrophobicContact CD1-CE2 3.58Å; I114-F125 HydrophobicContact CD1-CZ 3.33Å; V116-F125 HydrophobicContact CG1-CB 4.28Å; V116-F125 HydrophobicContact CG2-CG 4.46Å; T120-F125 HydrophobicContact CG2-CB 4.12Å; T121-F125 PolarHBondContact O-N 3.07Å; R123-F125 VanDerWaalsContact C-N 3.29Å; R123-F125 PolarHBondContact O-N 2.87Å; F125-L127 VanDerWaalsContact C-N 3.32Å; F125-L127 PolarHBondContact O-N 3.29Å; F125-S128 WeakPolarHBondContact O-CB 3.36Å; F125-S128 PolarHBondContact O-N 3.06Å; F125-S128 PolarHBondContact O-OG 3.1Å; F125-L129 HydrophobicContact CE1-CD1 3.98Å; F125-L129 HydrophobicContact CZ-CD1 4.24Å
126A92.4Very high81.4Confident0 Ų080.7 Ų80.70%042%0.418CS..Hα-helixtrans-61.8-40.6179.800000112.6E2 L24 Y65 I85 P122 R123 L129E2-A126 HydrophobicContact CB-CB 4.24Å; E2-A126 HydrophobicContact CG-CB 4.05Å; L24-A126 HydrophobicContact CD1-CB 4.19Å; Y65-A126 HydrophobicContact CD2-CB 3.91Å; I85-A126 HydrophobicContact CG2-CB 4.12Å; P122-A126 VanDerWaalsContact O-CB 3.3Å; P122-A126 WeakPolarHBondContact O-CB 3.44Å; P122-A126 PolarHBondContact O-N 3.48Å; R123-A126 PolarHBondContact O-N 3.16Å; A126-L129 PolarHBondContact O-N 2.64Å
127L91.2Very high80.8Confident43 Ų4385.1 Ų85.123%0.22544%0.441CS..Hα-helixtrans-72.8-27.1178.6-68.5178.9000112.4H66 R123 D124 F125 L129 V130H66-L127 HydrophobicContact CB-CD2 3.96Å; R123-L127 HydrophobicContact CG-CD1 3.88Å; R123-L127 HydrophobicContact CG-CG 4.29Å; R123-L127 WeakPolarHBondContact O-CB 3.45Å; R123-L127 VanDerWaalsContact O-CG 3.27Å; R123-L127 WeakPolarHBondContact O-CG 3.46Å; R123-L127 PolarHBondContact O-N 2.93Å; D124-L127 PolarHBondContact O-N 2.93Å; F125-L127 VanDerWaalsContact C-N 3.32Å; F125-L127 PolarHBondContact O-N 3.29Å; L127-L129 PolarHBondContact O-N 2.77Å; L127-L129 VanDerWaalsContact O-N 3.13Å; L127-V130 HydrophobicContact CD2-CG2 4.33Å; L127-V130 WeakPolarHBondContact O-CB 3.35Å; L127-V130 PolarHBondContact O-N 2.98Å; L127-V130 VanDerWaalsContact O-O 3.13Å
128S88.2Confident80.1Confident71 Ų7185.5 Ų85.550%0.49744%0.437SS..Hα-helixtrans-60.9-21.7173.180.10000113.3D124 F125D124-S128 WeakPolarHBondContact O-CB 3.09Å; D124-S128 PolarHBondContact O-N 2.78Å; F125-S128 WeakPolarHBondContact O-CB 3.36Å; F125-S128 PolarHBondContact O-N 3.06Å; F125-S128 PolarHBondContact O-OG 3.1Å
129L80.9Confident79.5Confident56 Ų5681.9 Ų81.929%0.29342%0.416SS..THydrogen-bonded Turntrans-89-11.5176.5-60171.6000112.8L24 F125 A126 L127L24-L129 HydrophobicContact CD1-CD1 4.29Å; L24-L129 HydrophobicContact CD2-CD1 4Å; L24-L129 HydrophobicContact CG-CD1 3.6Å; F125-L129 HydrophobicContact CE1-CD1 3.98Å; F125-L129 HydrophobicContact CZ-CD1 4.24Å; A126-L129 PolarHBondContact O-N 2.64Å; L127-L129 PolarHBondContact O-N 2.77Å; L127-L129 VanDerWaalsContact O-N 3.13Å
130V80.7Confident78.6Confident15 Ų1578.7 Ų78.79%0.09139%0.391CS..SBendtrans-84.8136.2168.1-175.30000107.4H66 L70 I85 L127 N132H66-V130 HydrophobicContact CB-CG2 4.37Å; H66-V130 WeakPolarHBondContact NE2-CG1 3.37Å; L70-V130 HydrophobicContact CD2-CG2 4.39Å; I85-V130 HydrophobicContact CD1-CG2 3.29Å; I85-V130 HydrophobicContact CG1-CG2 4.48Å; L127-V130 HydrophobicContact CD2-CG2 4.33Å; L127-V130 WeakPolarHBondContact O-CB 3.35Å; L127-V130 PolarHBondContact O-N 2.98Å; L127-V130 VanDerWaalsContact O-O 3.13Å; V130-N132 PolarHBondContact O-N 3.24Å
131A65.1Low77.7Confident25 Ų2581.2 Ų81.221%0.20740%0.4CS..  trans-58124.4179.800000110.8Y69 K71 Y133Y69-A131 HydrophobicContact CD1-CB 4.2Å; Y69-A131 HydrophobicContact CE1-CB 3.97Å; K71-A131 HydrophobicContact CB-CB 4.06Å; K71-A131 HydrophobicContact CD-CB 4.4Å; K71-A131 HydrophobicContact CG-CB 4.41Å; A131-Y133 VanDerWaalsContact C-N 3.31Å; A131-Y133 HydrophobicContact CB-CD2 3.78Å; A131-Y133 HydrophobicContact CB-CE2 3.51Å; A131-Y133 PolarHBondContact O-N 3.02Å
132N51.8Low76.5Confident151 Ų15182.2 Ų82.281%0.80740%0.398SS*.  trans-69.187.3166.9-74.8-38.5000109V130 K134V130-N132 PolarHBondContact O-N 3.24Å; N132-K134 PolarHBondContact O-N 2.86Å
133Y42Very low75.2Confident179 Ų17987.2 Ų87.270%0.70242%0.419SS*.  trans-84.7103.1158.7-71.3-82.7000107.1Y69 A131Y69-Y133 HydrophobicContact CD1-CE2 4.09Å; Y69-Y133 AromaticContact CE1-CE2 3.95Å; Y69-Y133 HydrophobicContact CE1-CE2 3.95Å; A131-Y133 VanDerWaalsContact C-N 3.31Å; A131-Y133 HydrophobicContact CB-CD2 3.78Å; A131-Y133 HydrophobicContact CB-CE2 3.51Å; A131-Y133 PolarHBondContact O-N 3.02Å
134K29.5Very low73.4Confident277 Ų27784.2 Ų84.2100%1.20442%0.416SS*.  trans-780154.6-85.2-172.2176.1-177.40108.7N132N132-K134 PolarHBondContact O-N 2.86Å

Retrieved 134 of 134 residues in 37.2 ms (Link to these results)

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