A0A3Q0KG21_SCHMA Loading...

Thioredoxin

AlphaFold DB (Q6B963), UniProt , Accession A0A3Q0KG21, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 104 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
1M93.1Very high97.5Very high87 Ų8778.9 Ų78.943%0.42937%0.373SS..  0134.80-174175.1-66.300109.7L41 C45 F53 K55M1-L41 HydrophobicContact CE-CD1 4.28Å; M1-L41 HydrophobicContact CE-CD2 3.72Å; M1-L41 HydrophobicContact CE-CG 3.67Å; M1-C45 WeakPolarHBondContact CE-SG 3.23Å; M1-F53 HydrophobicContact CB-CB 4.4Å; M1-F53 HydrophobicContact CE-CB 4.22Å; M1-F53 HydrophobicContact CG-CB 4.06Å; M1-K55 HydrophobicContact CG-CB 4.31Å; M1-K55 HydrophobicContact CG-CD 4.46Å; M1-K55 HydrophobicContact CG-CG 4.11Å; M1-K55 HydrophobicContact SD-CB 3.71Å; M1-K55 HydrophobicContact SD-CD 3.79Å; M1-K55 HydrophobicContact SD-CG 3.82Å
2R96.9Very high97.6Very high78 Ų7882 Ų8229%0.29439%0.387SS..EExtended strand (participates in β ladder)trans-89137.2176.2176.8172.468.4-163.80.1110E16 F53 V54 K55R2-E16 IonicContact CZ-OE1 3.83Å; R2-E16 IonicContact NH1-OE1 2.66Å; R2-E16 PolarHBondContact NH1-OE1 3.3Å; R2-E16 IonicContact NH1-OE2 2.76Å; R2-E16 IonicContact NH2-OE1 2.79Å; R2-E16 PolarHBondContact NH2-OE1 3.11Å; R2-E16 IonicContact NH2-OE2 3.21Å; R2-F53 PolarHBondContact N-O 3.05Å; R2-V54 CarbonylContact O-C 3.54Å; R2-V54 WeakPolarHBondContact O-CA 3.43Å; R2-K55 PolarHBondContact O-N 3.44Å
3E98.2Very high97.6Very high79 Ų7975.7 Ų75.737%0.36936%0.357SS..EExtended strand (participates in β ladder)trans-98.5136169.1-171.1158-174.400109.8Q5 F27 K55E3-Q5 HydrophobicContact CG-CG 4.48Å; E3-F27 WeakPolarHBondContact OE1-CZ 3.31Å; E3-K55 WeakPolarHBondContact CA-O 3.47Å; E3-K55 HydrophobicContact CB-CG 4.1Å; E3-K55 VanDerWaalsContact CD-NZ 3.29Å; E3-K55 HydrophobicContact CG-CG 4.18Å; E3-K55 IonicContact OE1-NZ 3.99Å; E3-K55 WeakPolarHBondContact OE2-CE 3.39Å; E3-K55 IonicContact OE2-NZ 2.68Å; E3-K55 PolarHBondContact OE2-NZ 2.97Å
4V98.6Very high97.7Very high3 Ų372.6 Ų72.62%0.01834%0.344CS..  trans-113.2139.8170.6-61.50000109.2E9 L10 V54 K55 L56V4-E9 HydrophobicContact CB-CB 3.86Å; V4-E9 HydrophobicContact CG1-CB 3.88Å; V4-L10 HydrophobicContact CG2-CB 4.28Å; V4-L10 HydrophobicContact CG2-CD1 4.33Å; V4-V54 HydrophobicContact CB-CG1 4.31Å; V4-V54 HydrophobicContact CG1-CG1 3.62Å; V4-V54 HydrophobicContact CG2-CG1 3.78Å; V4-K55 PolarHBondContact N-O 3.13Å; V4-L56 HydrophobicContact CG2-CB 3.82Å; V4-L56 HydrophobicContact CG2-CD2 4.43Å
5Q97.6Very high97.7Very high126 Ų12677 Ų7759%0.58936%0.361SS*.  trans-124.1-6.3-174.8-61.8177.72200112.5E3 E9E3-Q5 HydrophobicContact CG-CG 4.48Å; Q5-E9 PolarHBondContact N-OE2 3.05Å
6T98.1Very high97.7Very high62 Ų6275.1 Ų75.138%0.3835%0.352SS..SBendtrans-134.2158.5179.665.40000111.3E8 E9 L10T6-E8 VanDerWaalsContact C-N 3.29Å; T6-E8 PolarHBondContact O-N 3.37Å; T6-E9 PolarHBondContact N-OE2 2.7Å; T6-E9 PolarHBondContact O-N 3.35Å; T6-E9 WeakPolarHBondContact OG1-CB 3.46Å; T6-E9 VanDerWaalsContact OG1-CG 3.26Å; T6-E9 WeakPolarHBondContact OG1-CG 3.42Å; T6-E9 PolarHBondContact OG1-N 3.33Å; T6-L10 PolarHBondContact O-N 2.99Å
7E97.2Very high97.7Very high65 Ų6570.7 Ų70.730%0.30433%0.331SS..Hα-helixtrans-60.7-38.2174.4-66.5-67.9-179.100111.7E9 L10 E11 L61 S63 A64E7-E9 PolarHBondContact O-N 3.47Å; E7-L10 PolarHBondContact O-N 3.46Å; E7-E11 WeakPolarHBondContact O-CB 3.22Å; E7-E11 WeakPolarHBondContact O-CG 3.28Å; E7-E11 PolarHBondContact O-N 3.47Å; E7-L61 HydrophobicContact CG-CD1 4.27Å; E7-S63 VanDerWaalsContact OE1-CB 3.29Å; E7-S63 WeakPolarHBondContact OE1-CB 3.34Å; E7-S63 PolarHBondContact OE1-OG 3.21Å; E7-A64 PolarHBondContact OE1-N 2.92Å
8E98.2Very high97.7Very high154 Ų15473.5 Ų73.572%0.7234%0.344SS*.Hα-helixtrans-62.6-43.1177.8-176.7176.7-173.900111.8T6 L10 E11 Q12T6-E8 VanDerWaalsContact C-N 3.29Å; T6-E8 PolarHBondContact O-N 3.37Å; E8-L10 VanDerWaalsContact C-N 3.33Å; E8-L10 PolarHBondContact O-N 2.86Å; E8-E11 PolarHBondContact O-N 3.49Å; E8-Q12 WeakPolarHBondContact O-CB 3.34Å; E8-Q12 PolarHBondContact O-N 3.16Å
9E98.6Very high97.6Very high81 Ų8176.4 Ų76.438%0.37937%0.368SS..Hα-helixtrans-65.6-36.8175.5-72.7173.8163.700112.1V4 Q5 T6 E7 A13V4-E9 HydrophobicContact CB-CB 3.86Å; V4-E9 HydrophobicContact CG1-CB 3.88Å; Q5-E9 PolarHBondContact N-OE2 3.05Å; T6-E9 PolarHBondContact N-OE2 2.7Å; T6-E9 PolarHBondContact O-N 3.35Å; T6-E9 WeakPolarHBondContact OG1-CB 3.46Å; T6-E9 VanDerWaalsContact OG1-CG 3.26Å; T6-E9 WeakPolarHBondContact OG1-CG 3.42Å; T6-E9 PolarHBondContact OG1-N 3.33Å; E7-E9 PolarHBondContact O-N 3.47Å; E9-A13 WeakPolarHBondContact O-CB 3.49Å; E9-A13 PolarHBondContact O-N 2.82Å
10L98.5Very high97.5Very high2 Ų277.4 Ų77.41%0.0137%0.367CS..Hα-helixtrans-68.2-44.5175.4178.557.7000111.7V4 T6 E7 E8 Q12 A13 I14 L24 L56 L61 A64 Y68V4-L10 HydrophobicContact CG2-CB 4.28Å; V4-L10 HydrophobicContact CG2-CD1 4.33Å; T6-L10 PolarHBondContact O-N 2.99Å; E7-L10 PolarHBondContact O-N 3.46Å; E8-L10 VanDerWaalsContact C-N 3.33Å; E8-L10 PolarHBondContact O-N 2.86Å; L10-Q12 VanDerWaalsContact C-N 3.32Å; L10-Q12 PolarHBondContact O-N 2.7Å; L10-A13 WeakPolarHBondContact O-CB 3.1Å; L10-A13 PolarHBondContact O-N 2.95Å; L10-A13 VanDerWaalsContact O-N 3.12Å; L10-I14 HydrophobicContact CD1-CD1 4.17Å; L10-I14 HydrophobicContact CD1-CG1 4.36Å; L10-I14 HydrophobicContact CG-CD1 4.04Å; L10-I14 WeakPolarHBondContact O-CG1 3.46Å; L10-I14 PolarHBondContact O-N 3.5Å; L10-L24 HydrophobicContact CD1-CD1 4.24Å; L10-L24 HydrophobicContact CD1-CD2 3.72Å; L10-L56 HydrophobicContact CD1-CD2 4.34Å; L10-L56 HydrophobicContact CD2-CD2 4.09Å; L10-L61 HydrophobicContact CD2-CD2 4.26Å; L10-A64 HydrophobicContact CD2-CB 3.56Å; L10-Y68 HydrophobicContact CD2-CE2 4.21Å
11E97.9Very high97.6Very high131 Ų13174.1 Ų74.161%0.61235%0.352SS*.Hα-helixtrans-59.3-43.6174.2-75.6178.3-175.100111.3E7 E8 A13 I14 K15E7-E11 WeakPolarHBondContact O-CB 3.22Å; E7-E11 WeakPolarHBondContact O-CG 3.28Å; E7-E11 PolarHBondContact O-N 3.47Å; E8-E11 PolarHBondContact O-N 3.49Å; E11-A13 VanDerWaalsContact C-N 3.3Å; E11-A13 PolarHBondContact O-N 3.36Å; E11-I14 PolarHBondContact O-N 3.15Å; E11-K15 WeakPolarHBondContact O-CB 3.43Å; E11-K15 PolarHBondContact O-N 2.97Å
12Q98.3Very high97.9Very high116 Ų11670 Ų7054%0.54233%0.332SS..Hα-helixtrans-61.3-40.7174.5-177.8176.6-1.400111.6E8 L10 K15 E16E8-Q12 WeakPolarHBondContact O-CB 3.34Å; E8-Q12 PolarHBondContact O-N 3.16Å; L10-Q12 VanDerWaalsContact C-N 3.32Å; L10-Q12 PolarHBondContact O-N 2.7Å; Q12-K15 WeakPolarHBondContact O-CB 3.33Å; Q12-K15 PolarHBondContact O-N 3.5Å; Q12-E16 PolarHBondContact O-N 3.05Å
13A98.2Very high97.9Very high0 Ų066.4 Ų66.40%032%0.319CS..Hα-helixtrans-63.1-45.1176.100000112.7E9 L10 E11 K15 E16 S17 M22 V54E9-A13 WeakPolarHBondContact O-CB 3.49Å; E9-A13 PolarHBondContact O-N 2.82Å; L10-A13 WeakPolarHBondContact O-CB 3.1Å; L10-A13 PolarHBondContact O-N 2.95Å; L10-A13 VanDerWaalsContact O-N 3.12Å; E11-A13 VanDerWaalsContact C-N 3.3Å; E11-A13 PolarHBondContact O-N 3.36Å; A13-K15 VanDerWaalsContact C-N 3.28Å; A13-K15 PolarHBondContact O-N 2.58Å; A13-E16 WeakPolarHBondContact O-CB 3.45Å; A13-E16 PolarHBondContact O-N 3.13Å; A13-E16 VanDerWaalsContact O-N 3.13Å; A13-S17 PolarHBondContact O-N 3.42Å; A13-S17 VanDerWaalsContact O-N 3.16Å; A13-M22 VanDerWaalsContact C-SD 3.54Å; A13-M22 HydrophobicContact CB-SD 3.75Å; A13-V54 HydrophobicContact CB-CG2 4.14Å
14I98.1Very high98Very high32 Ų3262.6 Ų62.616%0.16430%0.301CS..Hα-helixtrans-62.2-38.9176.5-67163000110.3L10 E11 E16 S17 M22 Y68 F79 G82L10-I14 HydrophobicContact CD1-CD1 4.17Å; L10-I14 HydrophobicContact CD1-CG1 4.36Å; L10-I14 HydrophobicContact CG-CD1 4.04Å; L10-I14 WeakPolarHBondContact O-CG1 3.46Å; L10-I14 PolarHBondContact O-N 3.5Å; E11-I14 PolarHBondContact O-N 3.15Å; I14-E16 VanDerWaalsContact C-N 3.34Å; I14-E16 PolarHBondContact O-N 3.42Å; I14-S17 WeakPolarHBondContact O-CA 2.75Å; I14-S17 VanDerWaalsContact O-CB 3.24Å; I14-S17 WeakPolarHBondContact O-CB 3.34Å; I14-S17 PolarHBondContact O-N 3.14Å; I14-S17 PolarHBondContact O-OG 2.72Å; I14-M22 HydrophobicContact CG1-CE 3.91Å; I14-Y68 WeakPolarHBondContact CD1-OH 3.44Å; I14-F79 HydrophobicContact CD1-CE1 4.31Å; I14-F79 HydrophobicContact CG1-CD1 4.33Å; I14-F79 HydrophobicContact CG1-CE1 4.13Å; I14-F79 HydrophobicContact CG2-CD1 4.37Å; I14-G82 WeakPolarHBondContact CG2-O 3.34Å
15K98.3Very high98Very high139 Ų13963 Ų6360%0.60430%0.303SS*.Hα-helixtrans-62.6-38.8174.1-172.5176-177.5175.60112.8E11 Q12 A13 S17 E18E11-K15 WeakPolarHBondContact O-CB 3.43Å; E11-K15 PolarHBondContact O-N 2.97Å; Q12-K15 WeakPolarHBondContact O-CB 3.33Å; Q12-K15 PolarHBondContact O-N 3.5Å; A13-K15 VanDerWaalsContact C-N 3.28Å; A13-K15 PolarHBondContact O-N 2.58Å; K15-S17 PolarHBondContact O-N 3Å; K15-E18 VanDerWaalsContact O-CB 3.23Å; K15-E18 WeakPolarHBondContact O-CB 3.24Å; K15-E18 VanDerWaalsContact O-CG 3.28Å; K15-E18 WeakPolarHBondContact O-CG 3.43Å; K15-E18 PolarHBondContact O-N 3.44Å; K15-E18 VanDerWaalsContact O-N 3.11Å
16E97.7Very high98Very high47 Ų4757 Ų5722%0.2228%0.275CS..Hα-helixtrans-62.1-29.9172.6-71.7177.4-121.200112.2R2 Q12 A13 I14 E18 T19 R20 L52R2-E16 IonicContact CZ-OE1 3.83Å; R2-E16 IonicContact NH1-OE1 2.66Å; R2-E16 PolarHBondContact NH1-OE1 3.3Å; R2-E16 IonicContact NH1-OE2 2.76Å; R2-E16 IonicContact NH2-OE1 2.79Å; R2-E16 PolarHBondContact NH2-OE1 3.11Å; R2-E16 IonicContact NH2-OE2 3.21Å; Q12-E16 PolarHBondContact O-N 3.05Å; A13-E16 WeakPolarHBondContact O-CB 3.45Å; A13-E16 PolarHBondContact O-N 3.13Å; A13-E16 VanDerWaalsContact O-N 3.13Å; I14-E16 VanDerWaalsContact C-N 3.34Å; I14-E16 PolarHBondContact O-N 3.42Å; E16-E18 PolarHBondContact O-N 3.17Å; E16-T19 PolarHBondContact O-N 3.42Å; E16-T19 VanDerWaalsContact O-N 3.16Å; E16-T19 PolarHBondContact O-OG1 3.16Å; E16-R20 PolarHBondContact O-N 2.95Å; E16-R20 IonicContact OE2-CZ 2.72Å; E16-R20 IonicContact OE2-NH2 3.88Å; E16-R20 PolarHBondContact OE2-NH2 2.94Å; E16-L52 HydrophobicContact CB-CD2 3.7Å
17S97.5Very high98.1Very high0 Ų055 Ų550%026%0.261CS..THydrogen-bonded Turntrans-66.8-10.517687.50000114.2A13 I14 K15 T19 R20 G81 G82A13-S17 PolarHBondContact O-N 3.42Å; A13-S17 VanDerWaalsContact O-N 3.16Å; I14-S17 WeakPolarHBondContact O-CA 2.75Å; I14-S17 VanDerWaalsContact O-CB 3.24Å; I14-S17 WeakPolarHBondContact O-CB 3.34Å; I14-S17 PolarHBondContact O-N 3.14Å; I14-S17 PolarHBondContact O-OG 2.72Å; K15-S17 PolarHBondContact O-N 3Å; S17-T19 PolarHBondContact O-N 3.19Å; S17-R20 CarbonylContact C-O 3.51Å; S17-R20 WeakPolarHBondContact CA-O 3.28Å; S17-G81 PolarHBondContact O-N 3.33Å; S17-G82 PolarHBondContact O-N 3.25Å; S17-G82 WeakPolarHBondContact OG-CA 3.46Å; S17-G82 PolarHBondContact OG-N 2.87Å
18E97.8Very high98.1Very high121 Ų12152 Ų5257%0.56525%0.247SC*.THydrogen-bonded Turntrans-63-27.5171.1-66.6179.317500112.2K15 E16K15-E18 VanDerWaalsContact O-CB 3.23Å; K15-E18 WeakPolarHBondContact O-CB 3.24Å; K15-E18 VanDerWaalsContact O-CG 3.28Å; K15-E18 WeakPolarHBondContact O-CG 3.43Å; K15-E18 PolarHBondContact O-N 3.44Å; K15-E18 VanDerWaalsContact O-N 3.11Å; E16-E18 PolarHBondContact O-N 3.17Å
19T96.4Very high98.1Very high129 Ų12949.3 Ų49.379%0.79124%0.238SC*.THydrogen-bonded Turntrans-116.2-10.6-173.359.20000114.7E16 S17E16-T19 PolarHBondContact O-N 3.42Å; E16-T19 VanDerWaalsContact O-N 3.16Å; E16-T19 PolarHBondContact O-OG1 3.16Å; S17-T19 PolarHBondContact O-N 3.19Å
20R96Very high98Very high95 Ų9553.5 Ų53.536%0.35825%0.25SS..SBendtrans-152.3157.5174.956.7178.1174169.5-0.6111.1E16 S17 M22 L52E16-R20 PolarHBondContact O-N 2.95Å; E16-R20 IonicContact OE2-CZ 2.72Å; E16-R20 IonicContact OE2-NH2 3.88Å; E16-R20 PolarHBondContact OE2-NH2 2.94Å; S17-R20 CarbonylContact C-O 3.51Å; S17-R20 WeakPolarHBondContact CA-O 3.28Å; R20-M22 PolarHBondContact O-N 2.88Å; R20-L52 HydrophobicContact CG-CB 4.47Å
21L98.6Very high98Very high9 Ų953.6 Ų53.65%0.04725%0.251CS..  trans-60.6134172.6179.765000109.7I23 V51 L52 A78 K80 I100L21-I23 HydrophobicContact CD2-CD1 4.44Å; L21-I23 HydrophobicContact CG-CD1 4.36Å; L21-V51 HydrophobicContact CB-CG1 4.44Å; L21-V51 HydrophobicContact CB-CG2 4.36Å; L21-V51 HydrophobicContact CD2-CG1 4.25Å; L21-V51 HydrophobicContact CD2-CG2 4.04Å; L21-V51 HydrophobicContact CG-CG1 4.15Å; L21-V51 HydrophobicContact CG-CG2 4.49Å; L21-V51 WeakPolarHBondContact O-CA 3.36Å; L21-L52 PolarHBondContact O-N 2.81Å; L21-A78 HydrophobicContact CD1-CB 4.34Å; L21-K80 HydrophobicContact CD1-CB 4.29Å; L21-I100 HydrophobicContact CD2-CG2 4.23Å
22M98.6Very high98Very high0 Ų048.9 Ų48.90%024%0.238CC..EExtended strand (participates in β ladder)trans-119.1138.3171.4178.7-177.677.700110.2A13 I14 R20 L52 V54 A78 F79A13-M22 VanDerWaalsContact C-SD 3.54Å; A13-M22 HydrophobicContact CB-SD 3.75Å; I14-M22 HydrophobicContact CG1-CE 3.91Å; R20-M22 PolarHBondContact O-N 2.88Å; M22-L52 CarbonylContact C-O 3.4Å; M22-L52 VanDerWaalsContact CA-O 3.23Å; M22-L52 WeakPolarHBondContact CA-O 3.49Å; M22-L52 HydrophobicContact CB-CB 4.12Å; M22-L52 HydrophobicContact CB-CD2 4.33Å; M22-L52 HydrophobicContact CB-CG 4.38Å; M22-L52 HydrophobicContact CG-CB 4.15Å; M22-L52 HydrophobicContact CG-CD2 4.01Å; M22-L52 HydrophobicContact CG-CG 3.94Å; M22-L52 WeakPolarHBondContact CG-O 3.5Å; M22-L52 HydrophobicContact SD-CD2 3.95Å; M22-L52 HydrophobicContact SD-CG 4.4Å; M22-V54 HydrophobicContact CG-CG2 4.07Å; M22-V54 HydrophobicContact SD-CB 4.46Å; M22-V54 HydrophobicContact SD-CG2 3.8Å; M22-A78 CarbonylContact O-C 3.5Å; M22-A78 WeakPolarHBondContact O-CA 3.38Å; M22-F79 HydrophobicContact CB-CB 4.27Å; M22-F79 HydrophobicContact CE-CB 3.82Å; M22-F79 HydrophobicContact CE-CD1 4.34Å; M22-F79 HydrophobicContact CE-CD2 3.43Å; M22-F79 VanDerWaalsContact CE-CD2 3.43Å; M22-F79 HydrophobicContact CE-CE2 4.01Å; M22-F79 HydrophobicContact CE-CG 3.62Å; M22-F79 PolarHBondContact N-O 3.23Å; M22-F79 PolarHBondContact O-N 2.76Å
23I98.8Very high98Very high3 Ų345.3 Ų45.32%0.01522%0.224CC..EExtended strand (participates in β ladder)trans-112.7121.4170.4-56.7-57.2000108.1L21 V51 L52 F53 V54 F76 I77 A78 L96 M99 I100L21-I23 HydrophobicContact CD2-CD1 4.44Å; L21-I23 HydrophobicContact CG-CD1 4.36Å; I23-V51 HydrophobicContact CG1-CG1 3.7Å; I23-L52 PolarHBondContact N-O 3.28Å; I23-F53 HydrophobicContact CB-CD1 3.85Å; I23-F53 HydrophobicContact CB-CE1 3.99Å; I23-F53 HydrophobicContact CG1-CD1 4.28Å; I23-F53 HydrophobicContact CG1-CE1 3.92Å; I23-F53 HydrophobicContact CG2-CD1 4.22Å; I23-F53 HydrophobicContact CG2-CE1 4.34Å; I23-V54 PolarHBondContact O-N 2.9Å; I23-F76 HydrophobicContact CG2-CB 4.29Å; I23-F76 HydrophobicContact CG2-CD1 4.46Å; I23-I77 WeakPolarHBondContact CA-O 3.2Å; I23-A78 HydrophobicContact CD1-CB 3.86Å; I23-L96 HydrophobicContact CG2-CD1 3.95Å; I23-M99 HydrophobicContact CD1-CE 3.96Å; I23-I100 HydrophobicContact CD1-CD1 4.38Å; I23-I100 HydrophobicContact CD1-CG1 3.73Å; I23-I100 HydrophobicContact CG1-CD1 4Å; I23-I100 HydrophobicContact CG1-CG1 3.82Å
24L98.7Very high97.9Very high0 Ų046 Ų460%023%0.229CC..EExtended strand (participates in β ladder)trans-103.3114175.7-17759.4000110.3L10 F26 V54 L56 F76 I77 F79L10-L24 HydrophobicContact CD1-CD1 4.24Å; L10-L24 HydrophobicContact CD1-CD2 3.72Å; L24-F26 HydrophobicContact CB-CE2 4.25Å; L24-F26 HydrophobicContact CD2-CD2 4.49Å; L24-F26 HydrophobicContact CD2-CE1 4.33Å; L24-F26 HydrophobicContact CD2-CE2 3.47Å; L24-F26 VanDerWaalsContact CD2-CE2 3.47Å; L24-F26 HydrophobicContact CD2-CZ 3.38Å; L24-F26 HydrophobicContact CG-CD2 4.15Å; L24-F26 HydrophobicContact CG-CE2 3.55Å; L24-F26 HydrophobicContact CG-CZ 3.91Å; L24-V54 CarbonylContact C-O 3.41Å; L24-V54 WeakPolarHBondContact CA-O 3.47Å; L24-V54 HydrophobicContact CD1-CB 3.87Å; L24-V54 HydrophobicContact CD1-CG1 3.67Å; L24-L56 HydrophobicContact CD1-CD2 4.02Å; L24-L56 HydrophobicContact CD1-CG 4.38Å; L24-L56 HydrophobicContact CD2-CD2 4.11Å; L24-L56 HydrophobicContact CG-CD2 4.37Å; L24-F76 CarbonylContact O-C 3.53Å; L24-F76 WeakPolarHBondContact O-CA 3.19Å; L24-I77 PolarHBondContact N-O 3.17Å; L24-I77 PolarHBondContact O-N 2.63Å; L24-F79 HydrophobicContact CB-CD2 4.33Å; L24-F79 HydrophobicContact CB-CE2 3.98Å; L24-F79 HydrophobicContact CD2-CE2 3.92Å; L24-F79 HydrophobicContact CD2-CZ 4.41Å
25D98.8Very high97.9Very high12 Ų1251 Ų516%0.06425%0.249CC..EExtended strand (participates in β ladder)trans-94.4113.5176.3177.920.5000111.1V54 K55 L56 P74 F76D25-V54 PolarHBondContact N-O 2.89Å; D25-K55 HydrophobicContact CB-CB 4Å; D25-K55 CarbonylContact O-C 3.59Å; D25-K55 WeakPolarHBondContact O-CA 3.18Å; D25-K55 WeakPolarHBondContact O-CB 3.37Å; D25-L56 PolarHBondContact O-N 2.97Å; D25-P74 WeakPolarHBondContact OD1-CB 3.44Å; D25-F76 HydrophobicContact CB-CD1 3.81Å; D25-F76 HydrophobicContact CB-CE1 3.89Å; D25-F76 VanDerWaalsContact CG-CE1 3.47Å; D25-F76 WeakPolarHBondContact OD1-CE1 3.21Å
26F98.7Very high97.9Very high0 Ų052.7 Ų52.70%025%0.252CS..EExtended strand (participates in β ladder)trans-89.3111.7172-66-98.4000109.3L24 L56 V58 Y68 I70 M73 P74 T75 I77L24-F26 HydrophobicContact CB-CE2 4.25Å; L24-F26 HydrophobicContact CD2-CD2 4.49Å; L24-F26 HydrophobicContact CD2-CE1 4.33Å; L24-F26 HydrophobicContact CD2-CE2 3.47Å; L24-F26 VanDerWaalsContact CD2-CE2 3.47Å; L24-F26 HydrophobicContact CD2-CZ 3.38Å; L24-F26 HydrophobicContact CG-CD2 4.15Å; L24-F26 HydrophobicContact CG-CE2 3.55Å; L24-F26 HydrophobicContact CG-CZ 3.91Å; F26-L56 HydrophobicContact CD1-CD1 3.39Å; F26-L56 HydrophobicContact CD1-CD2 3.99Å; F26-L56 HydrophobicContact CD1-CG 3.76Å; F26-L56 HydrophobicContact CE1-CD1 3.76Å; F26-L56 HydrophobicContact CE1-CD2 3.59Å; F26-L56 HydrophobicContact CE1-CG 3.92Å; F26-L56 HydrophobicContact CG-CD1 4.33Å; F26-L56 HydrophobicContact CG-CG 4.44Å; F26-L56 HydrophobicContact CZ-CD2 4.11Å; F26-V58 HydrophobicContact CB-CG1 3.95Å; F26-V58 HydrophobicContact CD1-CG1 4.16Å; F26-Y68 HydrophobicContact CE1-CD2 4.02Å; F26-Y68 AromaticContact CZ-CD2 3.52Å; F26-Y68 HydrophobicContact CZ-CD2 3.52Å; F26-Y68 HydrophobicContact CZ-CE2 4.32Å; F26-Y68 AromaticContact CZ-CG 3.82Å; F26-Y68 HydrophobicContact CZ-CG 3.82Å; F26-I70 HydrophobicContact CB-CD1 4.34Å; F26-I70 HydrophobicContact CB-CG1 4.36Å; F26-I70 HydrophobicContact CB-CG2 4Å; F26-I70 HydrophobicContact CD1-CB 4.48Å; F26-I70 HydrophobicContact CD1-CD1 3.86Å; F26-I70 HydrophobicContact CD1-CG1 3.49Å; F26-I70 VanDerWaalsContact CD1-CG1 3.49Å; F26-I70 HydrophobicContact CD1-CG2 4.5Å; F26-I70 HydrophobicContact CD2-CD1 3.63Å; F26-I70 HydrophobicContact CD2-CG1 4.23Å; F26-I70 HydrophobicContact CE1-CD1 3.96Å; F26-I70 HydrophobicContact CE1-CG1 3.66Å; F26-I70 HydrophobicContact CE2-CD1 3.77Å; F26-I70 HydrophobicContact CE2-CG1 4.4Å; F26-I70 HydrophobicContact CG-CD1 3.68Å; F26-I70 HydrophobicContact CG-CG1 3.77Å; F26-I70 HydrophobicContact CG-CG2 4.34Å; F26-I70 HydrophobicContact CZ-CD1 3.92Å; F26-I70 HydrophobicContact CZ-CG1 4.14Å; F26-M73 WeakPolarHBondContact O-CG 3.46Å; F26-P74 VanDerWaalsContact O-CA 3.3Å; F26-P74 WeakPolarHBondContact O-CA 3.23Å; F26-T75 WeakPolarHBondContact CD2-O 3.49Å; F26-T75 PolarHBondContact N-O 2.9Å; F26-T75 PolarHBondContact O-N 3.13Å; F26-I77 HydrophobicContact CD2-CD1 4.33Å; F26-I77 HydrophobicContact CD2-CG1 4.27Å; F26-I77 HydrophobicContact CE2-CB 4.24Å; F26-I77 HydrophobicContact CE2-CD1 3.55Å; F26-I77 HydrophobicContact CE2-CG1 3.78Å; F26-I77 HydrophobicContact CZ-CD1 4.13Å
27F98.5Very high97.9Very high20 Ų2051.2 Ų51.29%0.08825%0.247CC..EExtended strand (participates in β ladder)trans-122.4175.1-178.881.5-78.9000111.9E3 C34 K55 L56 N57 V58E3-F27 WeakPolarHBondContact OE1-CZ 3.31Å; F27-C34 HydrophobicContact CB-CB 4.28Å; F27-K55 HydrophobicContact CD1-CB 4.02Å; F27-K55 HydrophobicContact CD1-CD 4Å; F27-K55 HydrophobicContact CD1-CG 4.31Å; F27-K55 HydrophobicContact CE1-CB 4.16Å; F27-K55 HydrophobicContact CE1-CD 3.68Å; F27-K55 HydrophobicContact CE1-CG 3.99Å; F27-K55 HydrophobicContact CZ-CD 4.31Å; F27-L56 VanDerWaalsContact CD1-C 3.46Å; F27-L56 WeakPolarHBondContact CD1-O 3.39Å; F27-L56 WeakPolarHBondContact CE1-O 3.3Å; F27-L56 PolarHBondContact N-O 3.42Å; F27-N57 HydrophobicContact CE1-CB 3.88Å; F27-N57 HydrophobicContact CE2-CB 4.18Å; F27-N57 HydrophobicContact CZ-CB 3.65Å; F27-N57 WeakPolarHBondContact O-CA 3.35Å; F27-V58 PolarHBondContact O-N 3.02Å
28A98.3Very high97.8Very high2 Ų253.1 Ų53.12%0.01726%0.262CS..  trans-143.4153.1166.500000110.2W30 C31 V58 M73A28-W30 HydrophobicContact CB-CD2 3.98Å; A28-W30 HydrophobicContact CB-CG 4.3Å; A28-W30 HydrophobicContact CB-CZ2 3.87Å; A28-W30 PolarHBondContact O-N 3.3Å; A28-C31 HydrophobicContact CB-CB 4.17Å; A28-C31 WeakPolarHBondContact O-CB 3.34Å; A28-C31 PolarHBondContact O-N 3.11Å; A28-V58 HydrophobicContact CB-CG2 3.99Å; A28-M73 HydrophobicContact CB-CE 4.01Å
29D97.7Very high97.7Very high97 Ų9751.1 Ų51.152%0.51926%0.259SS..THydrogen-bonded Turntrans-65.9-26.7-178.7-73.1-46.8000113.5C31 K35 N57D29-C31 VanDerWaalsContact C-N 3.34Å; D29-K35 WeakPolarHBondContact O-CE 3.32Å; D29-K35 PolarHBondContact O-NZ 3.33Å; D29-N57 PolarHBondContact OD2-ND2 2.94Å
30W96.9Very high97.8Very high168 Ų16849.2 Ų49.264%0.63624%0.242SC*.THydrogen-bonded Turntrans-86.3-4.4175.153-97.9000112.9A28 G32 D59 M73A28-W30 HydrophobicContact CB-CD2 3.98Å; A28-W30 HydrophobicContact CB-CG 4.3Å; A28-W30 HydrophobicContact CB-CZ2 3.87Å; A28-W30 PolarHBondContact O-N 3.3Å; W30-G32 PolarHBondContact O-N 2.96Å; W30-D59 VanDerWaalsContact CD1-OD2 3.29Å; W30-D59 PolarHBondContact NE1-OD2 2.72Å; W30-M73 HydrophobicContact CH2-CE 3.12Å; W30-M73 HydrophobicContact CZ2-CE 3.3Å; W30-M73 HydrophobicContact CZ3-CE 4.07Å
31C97.8Very high97.9Very high4 Ų445.1 Ų45.13%0.02723%0.227CC..  trans-73.996.8-178.4176.60000112A28 D29 C34 K35 M73A28-C31 HydrophobicContact CB-CB 4.17Å; A28-C31 WeakPolarHBondContact O-CB 3.34Å; A28-C31 PolarHBondContact O-N 3.11Å; D29-C31 VanDerWaalsContact C-N 3.34Å; C31-C34 HydrophobicContact CB-CB 3.67Å; C31-C34 WeakPolarHBondContact CB-SG 3.41Å; C31-C34 WeakPolarHBondContact O-CB 3.44Å; C31-C34 PolarHBondContact O-N 2.94Å; C31-C34 WeakPolarHBondContact SG-CB 3.47Å; C31-C34 PolarHBondContact SG-N 3.38Å; C31-C34 CovalentContact SG-SG 2.05Å; C31-C34 PolarHBondContact SG-SG 2.87Å; C31-K35 PolarHBondContact O-N 2.93Å; C31-M73 HydrophobicContact CB-CB 4.27Å; C31-M73 VanDerWaalsContact SG-C 3.57Å; C31-M73 PolarHBondContact SG-O 2.78Å; C31-M73 VanDerWaalsContact SG-O 3.41Å
32G97.7Very high97.8Very high32 Ų3248.7 Ų48.733%0.3325%0.246SC..Hα-helixtrans-54.5-47.4173.600000114.3W30 C34 K35 R36W30-G32 PolarHBondContact O-N 2.96Å; G32-C34 VanDerWaalsContact C-N 3.34Å; G32-C34 PolarHBondContact O-N 3.49Å; G32-K35 PolarHBondContact O-N 3.41Å; G32-R36 WeakPolarHBondContact O-CG 3.49Å; G32-R36 PolarHBondContact O-N 3.32Å; G32-R36 VanDerWaalsContact O-N 3.1Å
33P98.3Very high97.7Very high41 Ų4153.8 Ų53.827%0.26627%0.268SS..Hα-helixtrans-57.4-41.9175.8-25.234.2000113.9K35 R36 V37 A91P33-K35 PolarHBondContact O-N 3.35Å; P33-R36 PolarHBondContact O-N 3.45Å; P33-R36 VanDerWaalsContact O-N 3.15Å; P33-V37 PolarHBondContact O-N 2.9Å; P33-V37 VanDerWaalsContact O-N 3.15Å; P33-A91 HydrophobicContact CB-CB 3.79Å
34C98Very high97.7Very high14 Ų1453.7 Ų53.710%0.09527%0.268CS..Hα-helixtrans-58.4-48.7177.4-52.80000110.7F27 C31 G32 R36 V37 A38 P74F27-C34 HydrophobicContact CB-CB 4.28Å; C31-C34 HydrophobicContact CB-CB 3.67Å; C31-C34 WeakPolarHBondContact CB-SG 3.41Å; C31-C34 WeakPolarHBondContact O-CB 3.44Å; C31-C34 PolarHBondContact O-N 2.94Å; C31-C34 WeakPolarHBondContact SG-CB 3.47Å; C31-C34 PolarHBondContact SG-N 3.38Å; C31-C34 CovalentContact SG-SG 2.05Å; C31-C34 PolarHBondContact SG-SG 2.87Å; G32-C34 VanDerWaalsContact C-N 3.34Å; G32-C34 PolarHBondContact O-N 3.49Å; C34-R36 VanDerWaalsContact C-N 3.29Å; C34-R36 PolarHBondContact O-N 2.92Å; C34-V37 WeakPolarHBondContact O-CG2 3.44Å; C34-V37 PolarHBondContact O-N 3.43Å; C34-A38 PolarHBondContact O-N 3.14Å; C34-P74 VanDerWaalsContact SG-CD 3.58Å; C34-P74 VanDerWaalsContact SG-N 3.4Å
35K97.4Very high97.6Very high137 Ų13754.6 Ų54.660%0.59627%0.274SS*.Hα-helixtrans-60.2-36.3176.4-67.6-180-178.2173.70113.1D29 C31 G32 P33D29-K35 WeakPolarHBondContact O-CE 3.32Å; D29-K35 PolarHBondContact O-NZ 3.33Å; C31-K35 PolarHBondContact O-N 2.93Å; G32-K35 PolarHBondContact O-N 3.41Å; P33-K35 PolarHBondContact O-N 3.35Å
36R97.5Very high97.5Very high175 Ų17560.9 Ų60.966%0.6630%0.303SS*.Hα-helixtrans-68.1-38.2179.5-72.4-165.1-55-92.33.3112.6G32 P33 C34G32-R36 WeakPolarHBondContact O-CG 3.49Å; G32-R36 PolarHBondContact O-N 3.32Å; G32-R36 VanDerWaalsContact O-N 3.1Å; P33-R36 PolarHBondContact O-N 3.45Å; P33-R36 VanDerWaalsContact O-N 3.15Å; C34-R36 VanDerWaalsContact C-N 3.29Å; C34-R36 PolarHBondContact O-N 2.92Å
37V97.3Very high97.4Very high17 Ų1766 Ų6610%0.10333%0.327CS..Hα-helixtrans-86.8-17.3-177.7-63.10000113.6P33 C34 P39 E40 L41 P74 A91 L93P33-V37 PolarHBondContact O-N 2.9Å; P33-V37 VanDerWaalsContact O-N 3.15Å; C34-V37 WeakPolarHBondContact O-CG2 3.44Å; C34-V37 PolarHBondContact O-N 3.43Å; V37-P39 VanDerWaalsContact C-CD 3.49Å; V37-E40 PolarHBondContact O-N 3.12Å; V37-L41 WeakPolarHBondContact O-CB 3.35Å; V37-L41 PolarHBondContact O-N 3.37Å; V37-P74 HydrophobicContact CG2-CG 4.41Å; V37-A91 HydrophobicContact CG1-CB 3.62Å; V37-A91 HydrophobicContact CG2-CB 4.49Å; V37-L93 HydrophobicContact CB-CD1 4.02Å; V37-L93 HydrophobicContact CB-CD2 4.13Å; V37-L93 HydrophobicContact CB-CG 4.15Å; V37-L93 HydrophobicContact CG1-CD1 4.23Å; V37-L93 HydrophobicContact CG1-CD2 4.48Å; V37-L93 HydrophobicContact CG1-CG 4.12Å
38A95.9Very high97.3Very high39 Ų3966 Ų6632%0.32233%0.326SS..Hα-helixtrans-46.7-47.7-176.600000114.4C34 E40 L41 D42C34-A38 PolarHBondContact O-N 3.14Å; A38-E40 VanDerWaalsContact C-N 3.34Å; A38-E40 PolarHBondContact O-N 3Å; A38-L41 PolarHBondContact O-N 2.79Å; A38-D42 VanDerWaalsContact O-CG 3.32Å; A38-D42 PolarHBondContact O-N 2.66Å
39P96.6Very high97.2Very high79 Ų7973.9 Ų73.951%0.51336%0.363SS..Hα-helixtrans-65.2-32.6-179.4-21.734.2000114.6V37V37-P39 VanDerWaalsContact C-CD 3.49Å
40E97.3Very high97.1Very high90 Ų9073.2 Ų73.242%0.42136%0.359SS..Hα-helixtrans-82.7-31176.6-71.4-65135.600111.3V37 A38 D42 K43 I44 L93V37-E40 PolarHBondContact O-N 3.12Å; A38-E40 VanDerWaalsContact C-N 3.34Å; A38-E40 PolarHBondContact O-N 3Å; E40-D42 VanDerWaalsContact C-N 3.34Å; E40-K43 WeakPolarHBondContact O-CB 3.19Å; E40-K43 PolarHBondContact O-N 3.45Å; E40-K43 IonicContact OE1-NZ 3.56Å; E40-K43 PolarHBondContact OE1-NZ 2.68Å; E40-K43 IonicContact OE2-NZ 2.71Å; E40-I44 PolarHBondContact O-N 3.06Å; E40-L93 HydrophobicContact CB-CD1 3.33Å; E40-L93 HydrophobicContact CG-CD1 4.36Å
41L97.8Very high97.2Very high8 Ų865.6 Ų65.64%0.04233%0.331CS..Hα-helixtrans-66.3-36.6172.9-175.759.4000111.6M1 V37 A38 K43 I44 C45 F76 L93 L96M1-L41 HydrophobicContact CE-CD1 4.28Å; M1-L41 HydrophobicContact CE-CD2 3.72Å; M1-L41 HydrophobicContact CE-CG 3.67Å; V37-L41 WeakPolarHBondContact O-CB 3.35Å; V37-L41 PolarHBondContact O-N 3.37Å; A38-L41 PolarHBondContact O-N 2.79Å; L41-K43 VanDerWaalsContact C-N 3.35Å; L41-I44 HydrophobicContact CD1-CG2 4.22Å; L41-I44 WeakPolarHBondContact O-CB 3.33Å; L41-I44 PolarHBondContact O-N 2.83Å; L41-C45 PolarHBondContact O-N 3.36Å; L41-C45 PolarHBondContact O-SG 2.85Å; L41-F76 HydrophobicContact CD1-CE1 4.18Å; L41-F76 HydrophobicContact CD2-CE1 3.85Å; L41-F76 HydrophobicContact CD2-CZ 4.33Å; L41-L93 HydrophobicContact CB-CD2 4.49Å; L41-L93 HydrophobicContact CD1-CD2 4.35Å; L41-L96 HydrophobicContact CD1-CD2 3.54Å
42D97Very high97.2Very high85 Ų8566 Ų6646%0.45533%0.333SS..Hα-helixtrans-61.1-43.1173-73.4-28.6000111.3A38 E40 I44 C45 E46A38-D42 VanDerWaalsContact O-CG 3.32Å; A38-D42 PolarHBondContact O-N 2.66Å; E40-D42 VanDerWaalsContact C-N 3.34Å; D42-I44 VanDerWaalsContact C-N 3.34Å; D42-I44 PolarHBondContact O-N 2.83Å; D42-C45 WeakPolarHBondContact O-CB 3.42Å; D42-C45 PolarHBondContact O-N 2.84Å; D42-C45 VanDerWaalsContact O-N 3.13Å; D42-E46 WeakPolarHBondContact O-CG 3.34Å; D42-E46 PolarHBondContact O-N 3.18Å
43K97.7Very high97.2Very high106 Ų10665.1 Ų65.146%0.46132%0.32SS..Hα-helixtrans-62.6-40.3174.6-65.1173.9-173.5172.80112.5E40 L41 C45 E46 E47E40-K43 WeakPolarHBondContact O-CB 3.19Å; E40-K43 PolarHBondContact O-N 3.45Å; E40-K43 IonicContact OE1-NZ 3.56Å; E40-K43 PolarHBondContact OE1-NZ 2.68Å; E40-K43 IonicContact OE2-NZ 2.71Å; L41-K43 VanDerWaalsContact C-N 3.35Å; K43-C45 VanDerWaalsContact C-N 3.27Å; K43-C45 PolarHBondContact O-N 2.81Å; K43-E46 PolarHBondContact O-N 3.15Å; K43-E47 WeakPolarHBondContact O-CB 3.49Å; K43-E47 PolarHBondContact O-N 2.83Å
44I97.3Very high97.2Very high1 Ų163.2 Ų63.21%0.00531%0.308CS..Hα-helixtrans-58.7-41.2173.9-83.2169.1000110.8E40 L41 D42 E47 W48 F53 L93 L96 R97 I100E40-I44 PolarHBondContact O-N 3.06Å; L41-I44 HydrophobicContact CD1-CG2 4.22Å; L41-I44 WeakPolarHBondContact O-CB 3.33Å; L41-I44 PolarHBondContact O-N 2.83Å; D42-I44 VanDerWaalsContact C-N 3.34Å; D42-I44 PolarHBondContact O-N 2.83Å; I44-E47 PolarHBondContact O-N 2.85Å; I44-W48 HydrophobicContact CB-CE3 4.45Å; I44-W48 HydrophobicContact CB-CZ3 4.31Å; I44-W48 HydrophobicContact CG1-CZ3 4.18Å; I44-W48 HydrophobicContact CG2-CE3 3.6Å; I44-W48 HydrophobicContact CG2-CZ3 3.54Å; I44-W48 PolarHBondContact O-N 3.47Å; I44-F53 HydrophobicContact CG2-CE1 3.88Å; I44-F53 HydrophobicContact CG2-CZ 3.93Å; I44-L93 HydrophobicContact CD1-CB 4.16Å; I44-L93 HydrophobicContact CD1-CD1 4.31Å; I44-L93 HydrophobicContact CD1-CD2 4.08Å; I44-L93 HydrophobicContact CD1-CG 4.42Å; I44-L96 HydrophobicContact CD1-CD2 4.46Å; I44-R97 HydrophobicContact CD1-CG 3.96Å; I44-R97 HydrophobicContact CG1-CG 4.35Å; I44-I100 HydrophobicContact CG2-CD1 4.3Å
45C97.3Very high97.3Very high19 Ų1964.9 Ų64.913%0.12831%0.313CS..Hα-helixtrans-65.6-38.4176.9-63.60000112.6M1 L41 D42 K43 F53M1-C45 WeakPolarHBondContact CE-SG 3.23Å; L41-C45 PolarHBondContact O-N 3.36Å; L41-C45 PolarHBondContact O-SG 2.85Å; D42-C45 WeakPolarHBondContact O-CB 3.42Å; D42-C45 PolarHBondContact O-N 2.84Å; D42-C45 VanDerWaalsContact O-N 3.13Å; K43-C45 VanDerWaalsContact C-N 3.27Å; K43-C45 PolarHBondContact O-N 2.81Å; C45-F53 HydrophobicContact CB-CD2 3.97Å; C45-F53 HydrophobicContact CB-CE2 4.35Å; C45-F53 HydrophobicContact CB-CG 4.23Å; C45-F53 WeakPolarHBondContact SG-CG 3.47Å
46E96.7Very high97.3Very high145 Ų14558.3 Ų58.368%0.67829%0.285SS*.Hα-helixtrans-70.8-34.3177.4-68.8175.8175.100112.4D42 K43 W48 E49D42-E46 WeakPolarHBondContact O-CG 3.34Å; D42-E46 PolarHBondContact O-N 3.18Å; K43-E46 PolarHBondContact O-N 3.15Å; E46-W48 VanDerWaalsContact C-N 3.34Å; E46-E49 WeakPolarHBondContact O-CG 3.33Å
47E96.9Very high97.4Very high108 Ų10850.3 Ų50.351%0.50526%0.255SS..Hα-helixtrans-70.5-30.9179.3-170.9-177.4150.700112.8K43 I44 R97K43-E47 WeakPolarHBondContact O-CB 3.49Å; K43-E47 PolarHBondContact O-N 2.83Å; I44-E47 PolarHBondContact O-N 2.85Å; E47-R97 VanDerWaalsContact CD-NH1 3.26Å; E47-R97 IonicContact OE1-NH1 3.77Å; E47-R97 PolarHBondContact OE1-NH1 3.06Å; E47-R97 VanDerWaalsContact OE1-NH1 3.14Å; E47-R97 IonicContact OE2-CZ 3.14Å; E47-R97 IonicContact OE2-NH1 3.35Å; E47-R97 PolarHBondContact OE2-NH1 3.15Å; E47-R97 IonicContact OE2-NH2 3.06Å; E47-R97 PolarHBondContact OE2-NH2 3.31Å
48W96.3Very high97.4Very high18 Ų1850.1 Ų50.17%0.06825%0.254CS..THydrogen-bonded Turntrans-119.163.7-174.2-62.4-35.5000112.4I44 E46 D50 V51 F53 R97 I100I44-W48 HydrophobicContact CB-CE3 4.45Å; I44-W48 HydrophobicContact CB-CZ3 4.31Å; I44-W48 HydrophobicContact CG1-CZ3 4.18Å; I44-W48 HydrophobicContact CG2-CE3 3.6Å; I44-W48 HydrophobicContact CG2-CZ3 3.54Å; I44-W48 PolarHBondContact O-N 3.47Å; E46-W48 VanDerWaalsContact C-N 3.34Å; W48-D50 PolarHBondContact O-N 3.46Å; W48-D50 VanDerWaalsContact O-N 3.11Å; W48-V51 HydrophobicContact CB-CB 4.18Å; W48-V51 HydrophobicContact CB-CG2 3.98Å; W48-V51 WeakPolarHBondContact O-CB 3.48Å; W48-V51 PolarHBondContact O-N 3.45Å; W48-F53 HydrophobicContact CB-CE2 4.09Å; W48-F53 HydrophobicContact CB-CZ 4.23Å; W48-F53 HydrophobicContact CE3-CZ 4.07Å; W48-R97 HydrophobicContact CH2-CB 3.61Å; W48-R97 HydrophobicContact CH2-CG 3.49Å; W48-R97 VanDerWaalsContact CH2-CG 3.49Å; W48-R97 VanDerWaalsContact CZ2-NH1 3.35Å; W48-R97 HydrophobicContact CZ3-CB 4.41Å; W48-R97 HydrophobicContact CZ3-CG 4.03Å; W48-I100 HydrophobicContact CD2-CG2 3.72Å; W48-I100 HydrophobicContact CE3-CB 4.13Å; W48-I100 HydrophobicContact CE3-CD1 3.51Å; W48-I100 HydrophobicContact CE3-CG1 4.35Å; W48-I100 HydrophobicContact CE3-CG2 3.61Å; W48-I100 HydrophobicContact CG-CG2 4.27Å; W48-I100 HydrophobicContact CH2-CB 4.16Å; W48-I100 HydrophobicContact CH2-CD1 4.27Å; W48-I100 HydrophobicContact CH2-CG2 4.17Å; W48-I100 HydrophobicContact CZ2-CG2 4.33Å; W48-I100 HydrophobicContact CZ3-CB 3.89Å; W48-I100 HydrophobicContact CZ3-CD1 3.27Å; W48-I100 HydrophobicContact CZ3-CG1 4.17Å; W48-I100 HydrophobicContact CZ3-CG2 3.87Å
49E95.4Very high97.5Very high168 Ų16851.7 Ų51.779%0.78526%0.257SS*.THydrogen-bonded Turntrans-59.5-22.3-179.4-58.3-172.815200114.3E46 V51E46-E49 WeakPolarHBondContact O-CG 3.33Å; E49-V51 VanDerWaalsContact C-N 3.31Å
50D95.7Very high97.6Very high84 Ų8454.7 Ų54.745%0.44926%0.264SS..THydrogen-bonded Turntrans-82.8-8.9177.164.9-46.1000113.7W48 K104W48-D50 PolarHBondContact O-N 3.46Å; W48-D50 VanDerWaalsContact O-N 3.11Å; D50-K104 VanDerWaalsContact CG-CE 3.44Å; D50-K104 VanDerWaalsContact CG-NZ 3.32Å; D50-K104 WeakPolarHBondContact OD1-CE 3.46Å; D50-K104 IonicContact OD1-NZ 2.72Å; D50-K104 PolarHBondContact OD1-NZ 3.04Å; D50-K104 WeakPolarHBondContact OD2-CE 2.95Å; D50-K104 IonicContact OD2-NZ 3.14Å; D50-K104 PolarHBondContact OD2-NZ 2.72Å; D50-K104 VanDerWaalsContact OD2-NZ 3.14Å
51V98.3Very high97.6Very high7 Ų751.1 Ų51.14%0.04225%0.248CC..SBendtrans-96.6132.1174.11800000109.6L21 I23 W48 E49 F53 I100L21-V51 HydrophobicContact CB-CG1 4.44Å; L21-V51 HydrophobicContact CB-CG2 4.36Å; L21-V51 HydrophobicContact CD2-CG1 4.25Å; L21-V51 HydrophobicContact CD2-CG2 4.04Å; L21-V51 HydrophobicContact CG-CG1 4.15Å; L21-V51 HydrophobicContact CG-CG2 4.49Å; L21-V51 WeakPolarHBondContact O-CA 3.36Å; I23-V51 HydrophobicContact CG1-CG1 3.7Å; W48-V51 HydrophobicContact CB-CB 4.18Å; W48-V51 HydrophobicContact CB-CG2 3.98Å; W48-V51 WeakPolarHBondContact O-CB 3.48Å; W48-V51 PolarHBondContact O-N 3.45Å; E49-V51 VanDerWaalsContact C-N 3.31Å; V51-F53 HydrophobicContact CB-CD2 4.35Å; V51-F53 HydrophobicContact CB-CE2 3.66Å; V51-F53 HydrophobicContact CB-CZ 3.99Å; V51-F53 HydrophobicContact CG1-CD2 4.25Å; V51-F53 HydrophobicContact CG1-CE1 4.27Å; V51-F53 HydrophobicContact CG1-CE2 3.74Å; V51-F53 HydrophobicContact CG1-CZ 3.73Å; V51-F53 WeakPolarHBondContact O-CD2 3.24Å; V51-F53 PolarHBondContact O-N 3.24Å; V51-I100 HydrophobicContact CG2-CG2 4.11Å
52L98.1Very high97.6Very high14 Ų1456.9 Ų56.97%0.07327%0.274CS..EExtended strand (participates in β ladder)trans-82108.2174.7174.756.5000110E16 R20 L21 M22 I23 V54E16-L52 HydrophobicContact CB-CD2 3.7Å; R20-L52 HydrophobicContact CG-CB 4.47Å; L21-L52 PolarHBondContact O-N 2.81Å; M22-L52 CarbonylContact C-O 3.4Å; M22-L52 VanDerWaalsContact CA-O 3.23Å; M22-L52 WeakPolarHBondContact CA-O 3.49Å; M22-L52 HydrophobicContact CB-CB 4.12Å; M22-L52 HydrophobicContact CB-CD2 4.33Å; M22-L52 HydrophobicContact CB-CG 4.38Å; M22-L52 HydrophobicContact CG-CB 4.15Å; M22-L52 HydrophobicContact CG-CD2 4.01Å; M22-L52 HydrophobicContact CG-CG 3.94Å; M22-L52 WeakPolarHBondContact CG-O 3.5Å; M22-L52 HydrophobicContact SD-CD2 3.95Å; M22-L52 HydrophobicContact SD-CG 4.4Å; I23-L52 PolarHBondContact N-O 3.28Å; L52-V54 HydrophobicContact CD1-CG2 3.99Å; L52-V54 HydrophobicContact CD2-CG2 4.19Å; L52-V54 HydrophobicContact CG-CG2 3.78Å
53F98.7Very high97.6Very high13 Ų1355.4 Ų55.46%0.05727%0.271CS..EExtended strand (participates in β ladder)trans-92118.3172.3-65.6-88000111.2M1 R2 I23 I44 C45 W48 V51 I100M1-F53 HydrophobicContact CB-CB 4.4Å; M1-F53 HydrophobicContact CE-CB 4.22Å; M1-F53 HydrophobicContact CG-CB 4.06Å; R2-F53 PolarHBondContact N-O 3.05Å; I23-F53 HydrophobicContact CB-CD1 3.85Å; I23-F53 HydrophobicContact CB-CE1 3.99Å; I23-F53 HydrophobicContact CG1-CD1 4.28Å; I23-F53 HydrophobicContact CG1-CE1 3.92Å; I23-F53 HydrophobicContact CG2-CD1 4.22Å; I23-F53 HydrophobicContact CG2-CE1 4.34Å; I44-F53 HydrophobicContact CG2-CE1 3.88Å; I44-F53 HydrophobicContact CG2-CZ 3.93Å; C45-F53 HydrophobicContact CB-CD2 3.97Å; C45-F53 HydrophobicContact CB-CE2 4.35Å; C45-F53 HydrophobicContact CB-CG 4.23Å; C45-F53 WeakPolarHBondContact SG-CG 3.47Å; W48-F53 HydrophobicContact CB-CE2 4.09Å; W48-F53 HydrophobicContact CB-CZ 4.23Å; W48-F53 HydrophobicContact CE3-CZ 4.07Å; V51-F53 HydrophobicContact CB-CD2 4.35Å; V51-F53 HydrophobicContact CB-CE2 3.66Å; V51-F53 HydrophobicContact CB-CZ 3.99Å; V51-F53 HydrophobicContact CG1-CD2 4.25Å; V51-F53 HydrophobicContact CG1-CE1 4.27Å; V51-F53 HydrophobicContact CG1-CE2 3.74Å; V51-F53 HydrophobicContact CG1-CZ 3.73Å; V51-F53 WeakPolarHBondContact O-CD2 3.24Å; V51-F53 PolarHBondContact O-N 3.24Å; F53-I100 HydrophobicContact CE1-CD1 3.84Å; F53-I100 HydrophobicContact CZ-CD1 3.96Å
54V98.6Very high97.6Very high0 Ų050.4 Ų50.40%025%0.249CC..EExtended strand (participates in β ladder)trans-119.8144.1177-174.90000108.8R2 V4 A13 M22 I23 L24 D25 L52R2-V54 CarbonylContact O-C 3.54Å; R2-V54 WeakPolarHBondContact O-CA 3.43Å; V4-V54 HydrophobicContact CB-CG1 4.31Å; V4-V54 HydrophobicContact CG1-CG1 3.62Å; V4-V54 HydrophobicContact CG2-CG1 3.78Å; A13-V54 HydrophobicContact CB-CG2 4.14Å; M22-V54 HydrophobicContact CG-CG2 4.07Å; M22-V54 HydrophobicContact SD-CB 4.46Å; M22-V54 HydrophobicContact SD-CG2 3.8Å; I23-V54 PolarHBondContact O-N 2.9Å; L24-V54 CarbonylContact C-O 3.41Å; L24-V54 WeakPolarHBondContact CA-O 3.47Å; L24-V54 HydrophobicContact CD1-CB 3.87Å; L24-V54 HydrophobicContact CD1-CG1 3.67Å; D25-V54 PolarHBondContact N-O 2.89Å; L52-V54 HydrophobicContact CD1-CG2 3.99Å; L52-V54 HydrophobicContact CD2-CG2 4.19Å; L52-V54 HydrophobicContact CG-CG2 3.78Å
55K98.6Very high97.6Very high49 Ų4950.9 Ų50.921%0.21325%0.254CS..EExtended strand (participates in β ladder)trans-127.4153.7168.765.8170.8-171130.80111.4M1 R2 E3 V4 D25 F27M1-K55 HydrophobicContact CG-CB 4.31Å; M1-K55 HydrophobicContact CG-CD 4.46Å; M1-K55 HydrophobicContact CG-CG 4.11Å; M1-K55 HydrophobicContact SD-CB 3.71Å; M1-K55 HydrophobicContact SD-CD 3.79Å; M1-K55 HydrophobicContact SD-CG 3.82Å; R2-K55 PolarHBondContact O-N 3.44Å; E3-K55 WeakPolarHBondContact CA-O 3.47Å; E3-K55 HydrophobicContact CB-CG 4.1Å; E3-K55 VanDerWaalsContact CD-NZ 3.29Å; E3-K55 HydrophobicContact CG-CG 4.18Å; E3-K55 IonicContact OE1-NZ 3.99Å; E3-K55 WeakPolarHBondContact OE2-CE 3.39Å; E3-K55 IonicContact OE2-NZ 2.68Å; E3-K55 PolarHBondContact OE2-NZ 2.97Å; V4-K55 PolarHBondContact N-O 3.13Å; D25-K55 HydrophobicContact CB-CB 4Å; D25-K55 CarbonylContact O-C 3.59Å; D25-K55 WeakPolarHBondContact O-CA 3.18Å; D25-K55 WeakPolarHBondContact O-CB 3.37Å; F27-K55 HydrophobicContact CD1-CB 4.02Å; F27-K55 HydrophobicContact CD1-CD 4Å; F27-K55 HydrophobicContact CD1-CG 4.31Å; F27-K55 HydrophobicContact CE1-CB 4.16Å; F27-K55 HydrophobicContact CE1-CD 3.68Å; F27-K55 HydrophobicContact CE1-CG 3.99Å; F27-K55 HydrophobicContact CZ-CD 4.31Å
56L98.4Very high97.6Very high0 Ų056.9 Ų56.90%028%0.28CS..EExtended strand (participates in β ladder)trans-140145.1169.971.681.4000110.5V4 L10 L24 D25 F26 F27 V58 L61 A64V4-L56 HydrophobicContact CG2-CB 3.82Å; V4-L56 HydrophobicContact CG2-CD2 4.43Å; L10-L56 HydrophobicContact CD1-CD2 4.34Å; L10-L56 HydrophobicContact CD2-CD2 4.09Å; L24-L56 HydrophobicContact CD1-CD2 4.02Å; L24-L56 HydrophobicContact CD1-CG 4.38Å; L24-L56 HydrophobicContact CD2-CD2 4.11Å; L24-L56 HydrophobicContact CG-CD2 4.37Å; D25-L56 PolarHBondContact O-N 2.97Å; F26-L56 HydrophobicContact CD1-CD1 3.39Å; F26-L56 HydrophobicContact CD1-CD2 3.99Å; F26-L56 HydrophobicContact CD1-CG 3.76Å; F26-L56 HydrophobicContact CE1-CD1 3.76Å; F26-L56 HydrophobicContact CE1-CD2 3.59Å; F26-L56 HydrophobicContact CE1-CG 3.92Å; F26-L56 HydrophobicContact CG-CD1 4.33Å; F26-L56 HydrophobicContact CG-CG 4.44Å; F26-L56 HydrophobicContact CZ-CD2 4.11Å; F27-L56 VanDerWaalsContact CD1-C 3.46Å; F27-L56 WeakPolarHBondContact CD1-O 3.39Å; F27-L56 WeakPolarHBondContact CE1-O 3.3Å; F27-L56 PolarHBondContact N-O 3.42Å; L56-V58 HydrophobicContact CD1-CG1 4.4Å; L56-L61 HydrophobicContact CD2-CD2 4.36Å; L56-A64 HydrophobicContact CD2-CB 4.08Å
57N98.6Very high97.6Very high6 Ų654.9 Ų54.93%0.03228%0.277CS..EExtended strand (participates in β ladder)trans-85.5122174.2-172.3-22.1000108.6F27 D29 D59 E60 L61F27-N57 HydrophobicContact CE1-CB 3.88Å; F27-N57 HydrophobicContact CE2-CB 4.18Å; F27-N57 HydrophobicContact CZ-CB 3.65Å; F27-N57 WeakPolarHBondContact O-CA 3.35Å; D29-N57 PolarHBondContact OD2-ND2 2.94Å; N57-D59 PolarHBondContact O-N 3.47Å; N57-D59 PolarHBondContact OD1-N 2.76Å; N57-E60 HydrophobicContact CB-CB 4.08Å; N57-E60 HydrophobicContact CB-CG 3.9Å; N57-E60 PolarHBondContact O-N 3.44Å; N57-E60 VanDerWaalsContact O-N 3.11Å; N57-L61 PolarHBondContact O-N 3.49Å
58V98.4Very high97.6Very high14 Ų1451.8 Ų51.89%0.08526%0.261CS..THydrogen-bonded Turntrans-64.2-24.5-178.3-59.70000113.1F26 F27 A28 L56 E62 A65 I70 M73F26-V58 HydrophobicContact CB-CG1 3.95Å; F26-V58 HydrophobicContact CD1-CG1 4.16Å; F27-V58 PolarHBondContact O-N 3.02Å; A28-V58 HydrophobicContact CB-CG2 3.99Å; L56-V58 HydrophobicContact CD1-CG1 4.4Å; V58-E62 WeakPolarHBondContact O-CA 3.47Å; V58-E62 PolarHBondContact O-N 3.42Å; V58-A65 HydrophobicContact CB-CB 3.88Å; V58-A65 HydrophobicContact CG1-CB 3.96Å; V58-I70 HydrophobicContact CG1-CG2 4.17Å; V58-M73 HydrophobicContact CG1-CG 4.14Å; V58-M73 HydrophobicContact CG1-SD 4.19Å; V58-M73 HydrophobicContact CG2-CE 3.7Å; V58-M73 HydrophobicContact CG2-CG 4.35Å; V58-M73 HydrophobicContact CG2-SD 4.01Å
59D97.6Very high97.7Very high72 Ų7255.8 Ų55.839%0.38529%0.292SS..THydrogen-bonded Turntrans-80.1-23.7177.8-60.7-36.7000111.7W30 N57W30-D59 VanDerWaalsContact CD1-OD2 3.29Å; W30-D59 PolarHBondContact NE1-OD2 2.72Å; N57-D59 PolarHBondContact O-N 3.47Å; N57-D59 PolarHBondContact OD1-N 2.76Å
60E98Very high97.8Very high142 Ų14249.2 Ų49.266%0.66426%0.262SS*.THydrogen-bonded Turntrans-95.4-28-178.7-61.4-65.7148.100112.4N57N57-E60 HydrophobicContact CB-CB 4.08Å; N57-E60 HydrophobicContact CB-CG 3.9Å; N57-E60 PolarHBondContact O-N 3.44Å; N57-E60 VanDerWaalsContact O-N 3.11Å
61L97.6Very high97.7Very high14 Ų1450 Ų507%0.07328%0.28CS..SBendtrans-126.660.3178.2-15964000110.7E7 L10 L56 N57 S63 A64 A65E7-L61 HydrophobicContact CG-CD1 4.27Å; L10-L61 HydrophobicContact CD2-CD2 4.26Å; L56-L61 HydrophobicContact CD2-CD2 4.36Å; N57-L61 PolarHBondContact O-N 3.49Å; L61-S63 VanDerWaalsContact C-N 3.28Å; L61-S63 PolarHBondContact O-N 3.46Å; L61-A64 HydrophobicContact CB-CB 4.43Å; L61-A64 HydrophobicContact CD2-CB 3.79Å; L61-A64 HydrophobicContact CG-CB 3.78Å; L61-A64 WeakPolarHBondContact O-CB 3.49Å; L61-A64 PolarHBondContact O-N 2.94Å; L61-A64 VanDerWaalsContact O-N 3.12Å; L61-A65 PolarHBondContact O-N 2.94Å
62E97.5Very high97.7Very high129 Ų12951.6 Ų51.660%0.60329%0.294SS*.Hα-helixtrans-54.1-40.8-175.2-64.6-178.2-12200112.7V58 A64 A65 E66V58-E62 WeakPolarHBondContact O-CA 3.47Å; V58-E62 PolarHBondContact O-N 3.42Å; E62-A64 VanDerWaalsContact C-N 3.32Å; E62-A64 PolarHBondContact O-N 3.27Å; E62-A65 WeakPolarHBondContact O-CB 3.42Å; E62-A65 PolarHBondContact O-N 2.79Å; E62-A65 VanDerWaalsContact O-N 3.12Å; E62-E66 WeakPolarHBondContact O-CG 3.47Å; E62-E66 PolarHBondContact O-N 3.2Å
63S97.5Very high97.7Very high54 Ų5452.4 Ų52.438%0.37830%0.298SS..Hα-helixtrans-61.6-36.5179.647.70000113.4E7 L61 T67E7-S63 VanDerWaalsContact OE1-CB 3.29Å; E7-S63 WeakPolarHBondContact OE1-CB 3.34Å; E7-S63 PolarHBondContact OE1-OG 3.21Å; L61-S63 VanDerWaalsContact C-N 3.28Å; L61-S63 PolarHBondContact O-N 3.46Å; S63-T67 WeakPolarHBondContact O-CB 3.19Å; S63-T67 PolarHBondContact O-N 2.91Å; S63-T67 PolarHBondContact O-OG1 3Å
64A97.5Very high97.7Very high1 Ų151.8 Ų51.81%0.00830%0.295CS..Hα-helixtrans-69-44.3173.800000110.5E7 L10 L56 L61 E62 E66 T67 Y68E7-A64 PolarHBondContact OE1-N 2.92Å; L10-A64 HydrophobicContact CD2-CB 3.56Å; L56-A64 HydrophobicContact CD2-CB 4.08Å; L61-A64 HydrophobicContact CB-CB 4.43Å; L61-A64 HydrophobicContact CD2-CB 3.79Å; L61-A64 HydrophobicContact CG-CB 3.78Å; L61-A64 WeakPolarHBondContact O-CB 3.49Å; L61-A64 PolarHBondContact O-N 2.94Å; L61-A64 VanDerWaalsContact O-N 3.12Å; E62-A64 VanDerWaalsContact C-N 3.32Å; E62-A64 PolarHBondContact O-N 3.27Å; A64-E66 VanDerWaalsContact C-N 3.29Å; A64-E66 PolarHBondContact O-N 2.77Å; A64-T67 PolarHBondContact O-N 3.1Å; A64-Y68 WeakPolarHBondContact O-CD2 3.48Å; A64-Y68 PolarHBondContact O-N 3.37Å
65A97.2Very high97.7Very high12 Ų1252 Ų5210%0.09930%0.296CS..Hα-helixtrans-59.2-40.5176.400000112V58 L61 E62 S69 I70V58-A65 HydrophobicContact CB-CB 3.88Å; V58-A65 HydrophobicContact CG1-CB 3.96Å; L61-A65 PolarHBondContact O-N 2.94Å; E62-A65 WeakPolarHBondContact O-CB 3.42Å; E62-A65 PolarHBondContact O-N 2.79Å; E62-A65 VanDerWaalsContact O-N 3.12Å; A65-S69 PolarHBondContact O-N 2.85Å; A65-S69 VanDerWaalsContact O-N 3.1Å; A65-I70 HydrophobicContact CB-CB 4.31Å; A65-I70 HydrophobicContact CB-CG1 4.4Å; A65-I70 WeakPolarHBondContact O-CG1 3.44Å; A65-I70 PolarHBondContact O-N 2.93Å
66E97.9Very high97.7Very high145 Ų14549.7 Ų49.768%0.67829%0.286SS*.Hα-helixtrans-64.1-48.6173-71.7-177.9171.100112.1E62 A64 Y68 S69E62-E66 WeakPolarHBondContact O-CG 3.47Å; E62-E66 PolarHBondContact O-N 3.2Å; A64-E66 VanDerWaalsContact C-N 3.29Å; A64-E66 PolarHBondContact O-N 2.77Å; E66-Y68 VanDerWaalsContact C-N 3.25Å; E66-Y68 PolarHBondContact O-N 3.05Å; E66-S69 PolarHBondContact O-N 3.31Å
67T97.4Very high97.7Very high102 Ų10249.7 Ų49.763%0.62629%0.286SS*.Hα-helixtrans-55.9-41.5-179.9-64.90000111.7S63 A64 S69S63-T67 WeakPolarHBondContact O-CB 3.19Å; S63-T67 PolarHBondContact O-N 2.91Å; S63-T67 PolarHBondContact O-OG1 3Å; A64-T67 PolarHBondContact O-N 3.1Å; T67-S69 VanDerWaalsContact C-N 3.34Å
68Y97.3Very high97.7Very high44 Ų4449.4 Ų49.417%0.17329%0.285CS..THydrogen-bonded Turntrans-90.34.9178.3-66.1-69.9000114.1L10 I14 F26 A64 E66 I70 I77 F79L10-Y68 HydrophobicContact CD2-CE2 4.21Å; I14-Y68 WeakPolarHBondContact CD1-OH 3.44Å; F26-Y68 HydrophobicContact CE1-CD2 4.02Å; F26-Y68 AromaticContact CZ-CD2 3.52Å; F26-Y68 HydrophobicContact CZ-CD2 3.52Å; F26-Y68 HydrophobicContact CZ-CE2 4.32Å; F26-Y68 AromaticContact CZ-CG 3.82Å; F26-Y68 HydrophobicContact CZ-CG 3.82Å; A64-Y68 WeakPolarHBondContact O-CD2 3.48Å; A64-Y68 PolarHBondContact O-N 3.37Å; E66-Y68 VanDerWaalsContact C-N 3.25Å; E66-Y68 PolarHBondContact O-N 3.05Å; Y68-I70 VanDerWaalsContact C-N 3.3Å; Y68-I70 PolarHBondContact O-N 3.24Å; Y68-I77 HydrophobicContact CD1-CD1 4.02Å; Y68-I77 HydrophobicContact CG-CD1 4.07Å; Y68-F79 HydrophobicContact CD1-CZ 4.31Å; Y68-F79 AromaticContact CE1-CE1 3.99Å; Y68-F79 HydrophobicContact CE1-CE1 3.99Å; Y68-F79 AromaticContact CE1-CZ 3.49Å; Y68-F79 HydrophobicContact CE1-CZ 3.49Å; Y68-F79 VanDerWaalsContact CE1-CZ 3.49Å; Y68-F79 AromaticContact CZ-CZ 3.62Å
69S96.9Very high97.7Very high102 Ų10248.9 Ų48.971%0.71328%0.281SS*.THydrogen-bonded Turntrans54.143178.8-59.10000113.3A65 E66 T67 A71A65-S69 PolarHBondContact O-N 2.85Å; A65-S69 VanDerWaalsContact O-N 3.1Å; E66-S69 PolarHBondContact O-N 3.31Å; T67-S69 VanDerWaalsContact C-N 3.34Å; S69-A71 PolarHBondContact O-N 2.78Å
70I97.6Very high97.7Very high30 Ų3049.4 Ų49.415%0.15428%0.28CS..  trans-71.7114-176.2-54.4-61.6000110.3F26 V58 A65 Y68 M73 T75 I77F26-I70 HydrophobicContact CB-CD1 4.34Å; F26-I70 HydrophobicContact CB-CG1 4.36Å; F26-I70 HydrophobicContact CB-CG2 4Å; F26-I70 HydrophobicContact CD1-CB 4.48Å; F26-I70 HydrophobicContact CD1-CD1 3.86Å; F26-I70 HydrophobicContact CD1-CG1 3.49Å; F26-I70 VanDerWaalsContact CD1-CG1 3.49Å; F26-I70 HydrophobicContact CD1-CG2 4.5Å; F26-I70 HydrophobicContact CD2-CD1 3.63Å; F26-I70 HydrophobicContact CD2-CG1 4.23Å; F26-I70 HydrophobicContact CE1-CD1 3.96Å; F26-I70 HydrophobicContact CE1-CG1 3.66Å; F26-I70 HydrophobicContact CE2-CD1 3.77Å; F26-I70 HydrophobicContact CE2-CG1 4.4Å; F26-I70 HydrophobicContact CG-CD1 3.68Å; F26-I70 HydrophobicContact CG-CG1 3.77Å; F26-I70 HydrophobicContact CG-CG2 4.34Å; F26-I70 HydrophobicContact CZ-CD1 3.92Å; F26-I70 HydrophobicContact CZ-CG1 4.14Å; V58-I70 HydrophobicContact CG1-CG2 4.17Å; A65-I70 HydrophobicContact CB-CB 4.31Å; A65-I70 HydrophobicContact CB-CG1 4.4Å; A65-I70 WeakPolarHBondContact O-CG1 3.44Å; A65-I70 PolarHBondContact O-N 2.93Å; Y68-I70 VanDerWaalsContact C-N 3.3Å; Y68-I70 PolarHBondContact O-N 3.24Å; I70-M73 HydrophobicContact CG2-SD 4.11Å; I70-T75 HydrophobicContact CD1-CG2 3.91Å; I70-I77 HydrophobicContact CD1-CD1 3.92Å
71A94.7Very high97.7Very high100 Ų10045 Ų4583%0.82627%0.272SS*.  trans-107.9-12.1-177.500000114.2S69S69-A71 PolarHBondContact O-N 2.78Å
72A97.5Very high97.6Very high40 Ų4045.3 Ų45.333%0.33128%0.28SS..SBendtrans-153.2151.9-178.500000111.3T75 V89A72-T75 WeakPolarHBondContact O-CB 3.32Å; A72-T75 PolarHBondContact O-OG1 2.77Å; A72-V89 HydrophobicContact CB-CG1 3.85Å
73M98Very high97.6Very high32 Ų3246 Ų4616%0.15828%0.283CS..SBendtrans-122.9143.4179-6875.973.400111.9F26 A28 W30 C31 V58 I70F26-M73 WeakPolarHBondContact O-CG 3.46Å; A28-M73 HydrophobicContact CB-CE 4.01Å; W30-M73 HydrophobicContact CH2-CE 3.12Å; W30-M73 HydrophobicContact CZ2-CE 3.3Å; W30-M73 HydrophobicContact CZ3-CE 4.07Å; C31-M73 HydrophobicContact CB-CB 4.27Å; C31-M73 VanDerWaalsContact SG-C 3.57Å; C31-M73 PolarHBondContact SG-O 2.78Å; C31-M73 VanDerWaalsContact SG-O 3.41Å; V58-M73 HydrophobicContact CG1-CG 4.14Å; V58-M73 HydrophobicContact CG1-SD 4.19Å; V58-M73 HydrophobicContact CG2-CE 3.7Å; V58-M73 HydrophobicContact CG2-CG 4.35Å; V58-M73 HydrophobicContact CG2-SD 4.01Å; I70-M73 HydrophobicContact CG2-SD 4.11Å
74P98.4Very high97.6Very high0 Ų047.8 Ų47.80%028%0.284CS..SBendcis-70.5149.7-7.331.3-34000110.8D25 F26 C34 V37 F76 G90 A91D25-P74 WeakPolarHBondContact OD1-CB 3.44Å; F26-P74 VanDerWaalsContact O-CA 3.3Å; F26-P74 WeakPolarHBondContact O-CA 3.23Å; C34-P74 VanDerWaalsContact SG-CD 3.58Å; C34-P74 VanDerWaalsContact SG-N 3.4Å; V37-P74 HydrophobicContact CG2-CG 4.41Å; P74-F76 HydrophobicContact CB-CE1 4.23Å; P74-F76 HydrophobicContact CB-CE2 3.95Å; P74-F76 HydrophobicContact CB-CZ 3.68Å; P74-F76 HydrophobicContact CG-CE2 3.82Å; P74-F76 HydrophobicContact CG-CZ 3.77Å; P74-G90 CarbonylContact O-C 3.52Å; P74-G90 WeakPolarHBondContact O-CA 3.16Å; P74-G90 PolarHBondContact O-N 3.49Å; P74-A91 HydrophobicContact CG-CB 4.08Å
75T98.8Very high97.7Very high4 Ų450.1 Ų50.13%0.02530%0.298CS..EExtended strand (participates in β ladder)trans-121.6128.9162.3-73.40000107.4F26 I70 A72 I77 V88 V89F26-T75 WeakPolarHBondContact CD2-O 3.49Å; F26-T75 PolarHBondContact N-O 2.9Å; F26-T75 PolarHBondContact O-N 3.13Å; I70-T75 HydrophobicContact CD1-CG2 3.91Å; A72-T75 WeakPolarHBondContact O-CB 3.32Å; A72-T75 PolarHBondContact O-OG1 2.77Å; T75-I77 HydrophobicContact CG2-CG1 4.14Å; T75-V88 WeakPolarHBondContact CA-O 3.42Å; T75-V89 HydrophobicContact CG2-CG2 4.19Å
76F98.7Very high97.7Very high0 Ų051.9 Ų51.90%031%0.305CS..EExtended strand (participates in β ladder)trans-104.9125.4177.3-51.7-79.9000108.9I23 L24 D25 L41 P74 E87 V88 L96 M99I23-F76 HydrophobicContact CG2-CB 4.29Å; I23-F76 HydrophobicContact CG2-CD1 4.46Å; L24-F76 CarbonylContact O-C 3.53Å; L24-F76 WeakPolarHBondContact O-CA 3.19Å; D25-F76 HydrophobicContact CB-CD1 3.81Å; D25-F76 HydrophobicContact CB-CE1 3.89Å; D25-F76 VanDerWaalsContact CG-CE1 3.47Å; D25-F76 WeakPolarHBondContact OD1-CE1 3.21Å; L41-F76 HydrophobicContact CD1-CE1 4.18Å; L41-F76 HydrophobicContact CD2-CE1 3.85Å; L41-F76 HydrophobicContact CD2-CZ 4.33Å; P74-F76 HydrophobicContact CB-CE1 4.23Å; P74-F76 HydrophobicContact CB-CE2 3.95Å; P74-F76 HydrophobicContact CB-CZ 3.68Å; P74-F76 HydrophobicContact CG-CE2 3.82Å; P74-F76 HydrophobicContact CG-CZ 3.77Å; F76-E87 CarbonylContact O-C 3.52Å; F76-E87 VanDerWaalsContact O-CA 3.24Å; F76-E87 WeakPolarHBondContact O-CA 3.26Å; F76-V88 HydrophobicContact CB-CB 4.38Å; F76-V88 HydrophobicContact CD2-CB 4.27Å; F76-V88 HydrophobicContact CD2-CG1 4.26Å; F76-V88 PolarHBondContact N-O 2.87Å; F76-V88 PolarHBondContact O-N 3.12Å; F76-L96 HydrophobicContact CB-CD1 3.88Å; F76-L96 HydrophobicContact CD1-CD1 4.33Å; F76-L96 HydrophobicContact CD1-CD2 4.01Å; F76-L96 HydrophobicContact CD2-CD1 4.45Å; F76-L96 HydrophobicContact CD2-CD2 4.29Å; F76-L96 HydrophobicContact CE1-CD2 4.01Å; F76-L96 HydrophobicContact CE2-CD2 4.29Å; F76-L96 HydrophobicContact CG-CD1 3.97Å; F76-L96 HydrophobicContact CG-CD2 4.15Å; F76-L96 HydrophobicContact CZ-CD2 4.15Å; F76-M99 HydrophobicContact CB-CE 4.13Å
77I98.7Very high97.8Very high0 Ų049.2 Ų49.20%029%0.293CS..EExtended strand (participates in β ladder)trans-112.6128.4174.8-60.2-171.3000109.2I23 L24 F26 Y68 I70 T75 F79 K84 E87I23-I77 WeakPolarHBondContact CA-O 3.2Å; L24-I77 PolarHBondContact N-O 3.17Å; L24-I77 PolarHBondContact O-N 2.63Å; F26-I77 HydrophobicContact CD2-CD1 4.33Å; F26-I77 HydrophobicContact CD2-CG1 4.27Å; F26-I77 HydrophobicContact CE2-CB 4.24Å; F26-I77 HydrophobicContact CE2-CD1 3.55Å; F26-I77 HydrophobicContact CE2-CG1 3.78Å; F26-I77 HydrophobicContact CZ-CD1 4.13Å; Y68-I77 HydrophobicContact CD1-CD1 4.02Å; Y68-I77 HydrophobicContact CG-CD1 4.07Å; I70-I77 HydrophobicContact CD1-CD1 3.92Å; T75-I77 HydrophobicContact CG2-CG1 4.14Å; I77-F79 HydrophobicContact CB-CD2 4.49Å; I77-F79 HydrophobicContact CB-CE2 3.92Å; I77-F79 HydrophobicContact CG2-CD2 3.87Å; I77-F79 HydrophobicContact CG2-CE2 3.38Å; I77-F79 HydrophobicContact CG2-CZ 3.95Å; I77-K84 HydrophobicContact CD1-CD 4.37Å; I77-K84 HydrophobicContact CG2-CB 4.26Å; I77-K84 HydrophobicContact CG2-CD 3.75Å; I77-K84 HydrophobicContact CG2-CG 3.63Å; I77-E87 HydrophobicContact CG1-CB 4.29Å
78A98.8Very high97.8Very high0 Ų044.9 Ų44.90%027%0.266CS..EExtended strand (participates in β ladder)trans-88.5131.9172.200000110.6L21 M22 I23 K84 V85 D86 M99L21-A78 HydrophobicContact CD1-CB 4.34Å; M22-A78 CarbonylContact O-C 3.5Å; M22-A78 WeakPolarHBondContact O-CA 3.38Å; I23-A78 HydrophobicContact CD1-CB 3.86Å; A78-K84 WeakPolarHBondContact O-CA 3.41Å; A78-V85 HydrophobicContact CB-CG2 3.84Å; A78-V85 WeakPolarHBondContact O-CG2 3.48Å; A78-V85 PolarHBondContact O-N 3.12Å; A78-D86 HydrophobicContact CB-CB 4.35Å; A78-D86 PolarHBondContact N-O 2.53Å; A78-M99 HydrophobicContact CB-CE 4.13Å; A78-M99 HydrophobicContact CB-CG 4.09Å; A78-M99 HydrophobicContact CB-SD 3.7Å
79F98.7Very high97.9Very high4 Ų446.8 Ų46.82%0.01828%0.282CS..EExtended strand (participates in β ladder)trans-118131.8171-68.7-103.8000110.6I14 M22 L24 Y68 I77 E83 K84I14-F79 HydrophobicContact CD1-CE1 4.31Å; I14-F79 HydrophobicContact CG1-CD1 4.33Å; I14-F79 HydrophobicContact CG1-CE1 4.13Å; I14-F79 HydrophobicContact CG2-CD1 4.37Å; M22-F79 HydrophobicContact CB-CB 4.27Å; M22-F79 HydrophobicContact CE-CB 3.82Å; M22-F79 HydrophobicContact CE-CD1 4.34Å; M22-F79 HydrophobicContact CE-CD2 3.43Å; M22-F79 VanDerWaalsContact CE-CD2 3.43Å; M22-F79 HydrophobicContact CE-CE2 4.01Å; M22-F79 HydrophobicContact CE-CG 3.62Å; M22-F79 PolarHBondContact N-O 3.23Å; M22-F79 PolarHBondContact O-N 2.76Å; L24-F79 HydrophobicContact CB-CD2 4.33Å; L24-F79 HydrophobicContact CB-CE2 3.98Å; L24-F79 HydrophobicContact CD2-CE2 3.92Å; L24-F79 HydrophobicContact CD2-CZ 4.41Å; Y68-F79 HydrophobicContact CD1-CZ 4.31Å; Y68-F79 AromaticContact CE1-CE1 3.99Å; Y68-F79 HydrophobicContact CE1-CE1 3.99Å; Y68-F79 AromaticContact CE1-CZ 3.49Å; Y68-F79 HydrophobicContact CE1-CZ 3.49Å; Y68-F79 VanDerWaalsContact CE1-CZ 3.49Å; Y68-F79 AromaticContact CZ-CZ 3.62Å; I77-F79 HydrophobicContact CB-CD2 4.49Å; I77-F79 HydrophobicContact CB-CE2 3.92Å; I77-F79 HydrophobicContact CG2-CD2 3.87Å; I77-F79 HydrophobicContact CG2-CE2 3.38Å; I77-F79 HydrophobicContact CG2-CZ 3.95Å; F79-E83 CarbonylContact C-O 3.54Å; F79-E83 WeakPolarHBondContact CA-O 3.35Å; F79-K84 HydrophobicContact CD1-CB 4.4Å; F79-K84 HydrophobicContact CE1-CB 4.14Å; F79-K84 HydrophobicContact CZ-CB 4.47Å
80K97.9Very high98Very high83 Ų8343 Ų4336%0.36126%0.259SS..EExtended strand (participates in β ladder)trans-141.8130.4175-172.1171.1-170.5161.40109L21 G82 E83 V85 Y103 K104L21-K80 HydrophobicContact CD1-CB 4.29Å; K80-G82 VanDerWaalsContact C-N 3.27Å; K80-G82 PolarHBondContact O-N 2.69Å; K80-E83 PolarHBondContact N-O 3.25Å; K80-E83 PolarHBondContact O-N 2.84Å; K80-V85 HydrophobicContact CB-CG1 4.08Å; K80-V85 HydrophobicContact CB-CG2 4.14Å; K80-Y103 WeakPolarHBondContact CD-O 3.46Å; K80-Y103 WeakPolarHBondContact CE-O 3.39Å; K80-Y103 PolarHBondContact NZ-O 3.1Å; K80-K104 PolarHBondContact NZ-OXT 3.05Å
81G96.8Very high97.9Very high48 Ų4843.5 Ų43.550%0.49527%0.268SS..THydrogen-bonded Turntrans69.724.7-177.200000113.4S17 E83S17-G81 PolarHBondContact O-N 3.33Å; G81-E83 VanDerWaalsContact C-N 3.28Å; G81-E83 PolarHBondContact O-N 3.45Å
82G96.4Very high98.1Very high22 Ų2241.4 Ų41.423%0.22724%0.243CC..THydrogen-bonded Turntrans82.4-2-176.300000114.7I14 S17 K80I14-G82 WeakPolarHBondContact CG2-O 3.34Å; S17-G82 PolarHBondContact O-N 3.25Å; S17-G82 WeakPolarHBondContact OG-CA 3.46Å; S17-G82 PolarHBondContact OG-N 2.87Å; K80-G82 VanDerWaalsContact C-N 3.27Å; K80-G82 PolarHBondContact O-N 2.69Å
83E97.4Very high98.1Very high143 Ų14340.8 Ų40.867%0.66823%0.234SC*.EExtended strand (participates in β ladder)trans-117.8147.8-175.3-61.2-171.9144.800111.9F79 K80 G81 V85F79-E83 CarbonylContact C-O 3.54Å; F79-E83 WeakPolarHBondContact CA-O 3.35Å; K80-E83 PolarHBondContact N-O 3.25Å; K80-E83 PolarHBondContact O-N 2.84Å; G81-E83 VanDerWaalsContact C-N 3.28Å; G81-E83 PolarHBondContact O-N 3.45Å; E83-V85 PolarHBondContact O-N 3.35Å
84K98Very high98.1Very high91 Ų9145 Ų4540%0.39626%0.257SS..EExtended strand (participates in β ladder)trans-65.6124.8169.5170.2174.3179.1179.30109.4I77 A78 F79 E87I77-K84 HydrophobicContact CD1-CD 4.37Å; I77-K84 HydrophobicContact CG2-CB 4.26Å; I77-K84 HydrophobicContact CG2-CD 3.75Å; I77-K84 HydrophobicContact CG2-CG 3.63Å; A78-K84 WeakPolarHBondContact O-CA 3.41Å; F79-K84 HydrophobicContact CD1-CB 4.4Å; F79-K84 HydrophobicContact CE1-CB 4.14Å; F79-K84 HydrophobicContact CZ-CB 4.47Å; K84-E87 WeakPolarHBondContact CE-OE2 3.49Å; K84-E87 IonicContact NZ-OE2 2.69Å; K84-E87 PolarHBondContact NZ-OE2 3.26Å
85V98.4Very high98.1Very high51 Ų5150.5 Ų50.531%0.30928%0.281SS..EExtended strand (participates in β ladder)trans-115.3-25-177.8-650000114A78 K80 E83 Y103A78-V85 HydrophobicContact CB-CG2 3.84Å; A78-V85 WeakPolarHBondContact O-CG2 3.48Å; A78-V85 PolarHBondContact O-N 3.12Å; K80-V85 HydrophobicContact CB-CG1 4.08Å; K80-V85 HydrophobicContact CB-CG2 4.14Å; E83-V85 PolarHBondContact O-N 3.35Å; V85-Y103 HydrophobicContact CB-CD1 4Å; V85-Y103 HydrophobicContact CB-CE1 3.67Å; V85-Y103 HydrophobicContact CG2-CD1 3.57Å; V85-Y103 HydrophobicContact CG2-CD2 4.15Å; V85-Y103 HydrophobicContact CG2-CE1 3.69Å; V85-Y103 HydrophobicContact CG2-CE2 4.3Å; V85-Y103 HydrophobicContact CG2-CG 3.82Å; V85-Y103 PolarHBondContact O-OH 3.33Å; V85-Y103 VanDerWaalsContact O-OH 3.05Å
86D98.5Very high98.1Very high48 Ų4850.3 Ų50.326%0.25728%0.28SS..EExtended strand (participates in β ladder)trans-163.7170.8179.2-139.9-38.5000111.6A78 M99 K102 Y103A78-D86 HydrophobicContact CB-CB 4.35Å; A78-D86 PolarHBondContact N-O 2.53Å; D86-M99 HydrophobicContact CB-CG 3.99Å; D86-M99 HydrophobicContact CB-SD 3.82Å; D86-K102 IonicContact OD2-NZ 2.82Å; D86-K102 PolarHBondContact OD2-NZ 3.06Å; D86-Y103 HydrophobicContact CB-CD2 4.18Å; D86-Y103 HydrophobicContact CB-CE2 3.29Å; D86-Y103 WeakPolarHBondContact CB-OH 3.43Å; D86-Y103 WeakPolarHBondContact OD2-CE2 3.48Å; D86-Y103 PolarHBondContact OD2-OH 3.32Å
87E98.6Very high98.1Very high90 Ų9053.1 Ų53.142%0.42129%0.291SS..EExtended strand (participates in β ladder)trans-149148.8175.668.6-176.8-162.400113.4F76 I77 K84F76-E87 CarbonylContact O-C 3.52Å; F76-E87 VanDerWaalsContact O-CA 3.24Å; F76-E87 WeakPolarHBondContact O-CA 3.26Å; I77-E87 HydrophobicContact CG1-CB 4.29Å; K84-E87 WeakPolarHBondContact CE-OE2 3.49Å; K84-E87 IonicContact NZ-OE2 2.69Å; K84-E87 PolarHBondContact NZ-OE2 3.26Å
88V98.7Very high98.1Very high11 Ų1159 Ų597%0.06732%0.318CS..EExtended strand (participates in β ladder)trans-124.6112.5171175.80000108.5T75 F76 N92 K95 M99T75-V88 WeakPolarHBondContact CA-O 3.42Å; F76-V88 HydrophobicContact CB-CB 4.38Å; F76-V88 HydrophobicContact CD2-CB 4.27Å; F76-V88 HydrophobicContact CD2-CG1 4.26Å; F76-V88 PolarHBondContact N-O 2.87Å; F76-V88 PolarHBondContact O-N 3.12Å; V88-N92 HydrophobicContact CG1-CB 4.18Å; V88-K95 HydrophobicContact CG1-CB 3.88Å; V88-K95 HydrophobicContact CG2-CB 4.01Å; V88-M99 HydrophobicContact CG2-CB 4.16Å; V88-M99 HydrophobicContact CG2-CE 4.02Å; V88-M99 HydrophobicContact CG2-SD 3.86Å
89V98.5Very high98.1Very high83 Ų8359.4 Ų59.450%0.50332%0.32SS..EExtended strand (participates in β ladder)trans-90.9131.1176-178.20000110.3A72 T75A72-V89 HydrophobicContact CB-CG1 3.85Å; T75-V89 HydrophobicContact CG2-CG2 4.19Å
90G97.9Very high98.1Very high22 Ų2259.2 Ų59.223%0.22732%0.319CS..SBendtrans89.3169.4179.300000113.5P74 N92P74-G90 CarbonylContact O-C 3.52Å; P74-G90 WeakPolarHBondContact O-CA 3.16Å; P74-G90 PolarHBondContact O-N 3.49Å; G90-N92 PolarHBondContact O-N 3.26Å
91A97.5Very high98.1Very high42 Ų4261.6 Ų61.635%0.34733%0.331SS..SBendtrans-71.656.3-178.600000113.2P33 V37 P74P33-A91 HydrophobicContact CB-CB 3.79Å; V37-A91 HydrophobicContact CG1-CB 3.62Å; V37-A91 HydrophobicContact CG2-CB 4.49Å; P74-A91 HydrophobicContact CG-CB 4.08Å
92N97.9Very high98.2Very high55 Ų5565.6 Ų65.629%0.29434%0.335SS..  trans-109.886.5-178.5-169.1-28.5000110.4V88 G90 D94 K95 L96V88-N92 HydrophobicContact CG1-CB 4.18Å; G90-N92 PolarHBondContact O-N 3.26Å; N92-D94 PolarHBondContact OD1-N 2.78Å; N92-K95 HydrophobicContact CB-CB 4.28Å; N92-K95 WeakPolarHBondContact ND2-CD 3.41Å; N92-K95 WeakPolarHBondContact ND2-CG 3.44Å; N92-K95 PolarHBondContact O-N 3.36Å; N92-K95 PolarHBondContact OD1-N 2.93Å; N92-L96 PolarHBondContact O-N 3.03Å
93L97.7Very high98.2Very high28 Ų2866.5 Ų66.515%0.14733%0.332CS..Hα-helixtrans-68.4-33-177.6-64.6-175.5000112.8V37 E40 L41 I44 K95 L96 R97V37-L93 HydrophobicContact CB-CD1 4.02Å; V37-L93 HydrophobicContact CB-CD2 4.13Å; V37-L93 HydrophobicContact CB-CG 4.15Å; V37-L93 HydrophobicContact CG1-CD1 4.23Å; V37-L93 HydrophobicContact CG1-CD2 4.48Å; V37-L93 HydrophobicContact CG1-CG 4.12Å; E40-L93 HydrophobicContact CB-CD1 3.33Å; E40-L93 HydrophobicContact CG-CD1 4.36Å; L41-L93 HydrophobicContact CB-CD2 4.49Å; L41-L93 HydrophobicContact CD1-CD2 4.35Å; I44-L93 HydrophobicContact CD1-CB 4.16Å; I44-L93 HydrophobicContact CD1-CD1 4.31Å; I44-L93 HydrophobicContact CD1-CD2 4.08Å; I44-L93 HydrophobicContact CD1-CG 4.42Å; L93-K95 PolarHBondContact O-N 2.95Å; L93-L96 HydrophobicContact CD2-CD2 3.92Å; L93-L96 WeakPolarHBondContact O-CB 3.36Å; L93-L96 PolarHBondContact O-N 3.41Å; L93-L96 VanDerWaalsContact O-N 3.15Å; L93-R97 VanDerWaalsContact O-CG 3.3Å; L93-R97 WeakPolarHBondContact O-CG 3.29Å; L93-R97 PolarHBondContact O-N 2.05Å
94D98.3Very high97.6Very high120 Ų12066.1 Ų66.164%0.64233%0.328SS*.Hα-helixtrans-61-45.8176.8-63.5-29.6000110.9N92 L96 R97 E98N92-D94 PolarHBondContact OD1-N 2.78Å; D94-L96 VanDerWaalsContact C-N 3.35Å; D94-L96 PolarHBondContact O-N 3.17Å; D94-R97 WeakPolarHBondContact O-CB 3.37Å; D94-R97 PolarHBondContact O-N 3.26Å; D94-E98 WeakPolarHBondContact O-CG 3.3Å; D94-E98 PolarHBondContact O-N 3.05Å
95K98.6Very high97.6Very high115 Ų11564.9 Ų64.950%0.533%0.325SS..Hα-helixtrans-65.5-36173.7-75.1-169.8178.8-171.20113.1V88 N92 L93 R97 E98 M99V88-K95 HydrophobicContact CG1-CB 3.88Å; V88-K95 HydrophobicContact CG2-CB 4.01Å; N92-K95 HydrophobicContact CB-CB 4.28Å; N92-K95 WeakPolarHBondContact ND2-CD 3.41Å; N92-K95 WeakPolarHBondContact ND2-CG 3.44Å; N92-K95 PolarHBondContact O-N 3.36Å; N92-K95 PolarHBondContact OD1-N 2.93Å; L93-K95 PolarHBondContact O-N 2.95Å; K95-R97 VanDerWaalsContact C-N 3.28Å; K95-R97 PolarHBondContact O-N 3.2Å; K95-E98 PolarHBondContact O-N 3.43Å; K95-M99 VanDerWaalsContact O-CB 3.31Å; K95-M99 WeakPolarHBondContact O-CB 3.05Å; K95-M99 PolarHBondContact O-N 3.15Å
96L98.7Very high97.6Very high0 Ų065.6 Ų65.60%033%0.326CS..Hα-helixtrans-60.5-42.1173.3174.659.4000110.5I23 L41 I44 F76 N92 L93 D94 M99 I100I23-L96 HydrophobicContact CG2-CD1 3.95Å; L41-L96 HydrophobicContact CD1-CD2 3.54Å; I44-L96 HydrophobicContact CD1-CD2 4.46Å; F76-L96 HydrophobicContact CB-CD1 3.88Å; F76-L96 HydrophobicContact CD1-CD1 4.33Å; F76-L96 HydrophobicContact CD1-CD2 4.01Å; F76-L96 HydrophobicContact CD2-CD1 4.45Å; F76-L96 HydrophobicContact CD2-CD2 4.29Å; F76-L96 HydrophobicContact CE1-CD2 4.01Å; F76-L96 HydrophobicContact CE2-CD2 4.29Å; F76-L96 HydrophobicContact CG-CD1 3.97Å; F76-L96 HydrophobicContact CG-CD2 4.15Å; F76-L96 HydrophobicContact CZ-CD2 4.15Å; N92-L96 PolarHBondContact O-N 3.03Å; L93-L96 HydrophobicContact CD2-CD2 3.92Å; L93-L96 WeakPolarHBondContact O-CB 3.36Å; L93-L96 PolarHBondContact O-N 3.41Å; L93-L96 VanDerWaalsContact O-N 3.15Å; D94-L96 VanDerWaalsContact C-N 3.35Å; D94-L96 PolarHBondContact O-N 3.17Å; L96-M99 HydrophobicContact CD1-CE 3.46Å; L96-M99 VanDerWaalsContact CD1-CE 3.46Å; L96-M99 PolarHBondContact O-N 3.48Å; L96-I100 HydrophobicContact CD1-CD1 3.77Å; L96-I100 HydrophobicContact CD1-CG1 4.3Å; L96-I100 HydrophobicContact CG-CD1 3.89Å; L96-I100 WeakPolarHBondContact O-CD1 3.02Å; L96-I100 WeakPolarHBondContact O-CG1 3.45Å; L96-I100 PolarHBondContact O-N 3.01Å
97R98.4Very high97.5Very high60 Ų6066.6 Ų66.623%0.22633%0.329CS..Hα-helixtrans-63.8-49176.3-66.4-166.4159.7-94.92.6112I44 E47 W48 L93 D94 K95 M99 I100 E101I44-R97 HydrophobicContact CD1-CG 3.96Å; I44-R97 HydrophobicContact CG1-CG 4.35Å; E47-R97 VanDerWaalsContact CD-NH1 3.26Å; E47-R97 IonicContact OE1-NH1 3.77Å; E47-R97 PolarHBondContact OE1-NH1 3.06Å; E47-R97 VanDerWaalsContact OE1-NH1 3.14Å; E47-R97 IonicContact OE2-CZ 3.14Å; E47-R97 IonicContact OE2-NH1 3.35Å; E47-R97 PolarHBondContact OE2-NH1 3.15Å; E47-R97 IonicContact OE2-NH2 3.06Å; E47-R97 PolarHBondContact OE2-NH2 3.31Å; W48-R97 HydrophobicContact CH2-CB 3.61Å; W48-R97 HydrophobicContact CH2-CG 3.49Å; W48-R97 VanDerWaalsContact CH2-CG 3.49Å; W48-R97 VanDerWaalsContact CZ2-NH1 3.35Å; W48-R97 HydrophobicContact CZ3-CB 4.41Å; W48-R97 HydrophobicContact CZ3-CG 4.03Å; L93-R97 VanDerWaalsContact O-CG 3.3Å; L93-R97 WeakPolarHBondContact O-CG 3.29Å; L93-R97 PolarHBondContact O-N 2.05Å; D94-R97 WeakPolarHBondContact O-CB 3.37Å; D94-R97 PolarHBondContact O-N 3.26Å; K95-R97 VanDerWaalsContact C-N 3.28Å; K95-R97 PolarHBondContact O-N 3.2Å; R97-M99 VanDerWaalsContact C-N 3.28Å; R97-M99 PolarHBondContact O-N 3.33Å; R97-I100 PolarHBondContact O-N 3.25Å; R97-I100 VanDerWaalsContact O-N 3.13Å; R97-E101 WeakPolarHBondContact O-CG 3.09Å; R97-E101 PolarHBondContact O-N 3.11Å
98E98.7Very high97.5Very high123 Ų12365.2 Ų65.258%0.57532%0.324SS*.Hα-helixtrans-56.8-41.5175.1-70.4173.7179.200112D94 K95 E101 K102D94-E98 WeakPolarHBondContact O-CG 3.3Å; D94-E98 PolarHBondContact O-N 3.05Å; K95-E98 PolarHBondContact O-N 3.43Å; E98-E101 PolarHBondContact O-N 3.28Å; E98-K102 VanDerWaalsContact O-CB 3.28Å; E98-K102 WeakPolarHBondContact O-CB 2.99Å; E98-K102 PolarHBondContact O-N 2.76Å
99M98.6Very high97.4Very high8 Ų868.6 Ų68.64%0.03934%0.34CS..Hα-helixtrans-62.5-46.5175.8-177.3179.662.700111I23 F76 A78 D86 V88 K95 L96 R97 K102 Y103I23-M99 HydrophobicContact CD1-CE 3.96Å; F76-M99 HydrophobicContact CB-CE 4.13Å; A78-M99 HydrophobicContact CB-CE 4.13Å; A78-M99 HydrophobicContact CB-CG 4.09Å; A78-M99 HydrophobicContact CB-SD 3.7Å; D86-M99 HydrophobicContact CB-CG 3.99Å; D86-M99 HydrophobicContact CB-SD 3.82Å; V88-M99 HydrophobicContact CG2-CB 4.16Å; V88-M99 HydrophobicContact CG2-CE 4.02Å; V88-M99 HydrophobicContact CG2-SD 3.86Å; K95-M99 VanDerWaalsContact O-CB 3.31Å; K95-M99 WeakPolarHBondContact O-CB 3.05Å; K95-M99 PolarHBondContact O-N 3.15Å; L96-M99 HydrophobicContact CD1-CE 3.46Å; L96-M99 VanDerWaalsContact CD1-CE 3.46Å; L96-M99 PolarHBondContact O-N 3.48Å; R97-M99 VanDerWaalsContact C-N 3.28Å; R97-M99 PolarHBondContact O-N 3.33Å; M99-K102 PolarHBondContact O-N 3.02Å; M99-Y103 HydrophobicContact CG-CD2 4.02Å; M99-Y103 HydrophobicContact CG-CE2 4.16Å; M99-Y103 VanDerWaalsContact O-CD2 3.22Å; M99-Y103 WeakPolarHBondContact O-CD2 3.42Å; M99-Y103 PolarHBondContact O-N 2.71Å; M99-Y103 VanDerWaalsContact O-N 3.15Å
100I98.6Very high97.3Very high1 Ų167.6 Ų67.61%0.00533%0.329CS..Hα-helixtrans-63.2-44.6179.3-71.1160.2000111L21 I23 I44 W48 V51 F53 L96 R97 K102 Y103 K104L21-I100 HydrophobicContact CD2-CG2 4.23Å; I23-I100 HydrophobicContact CD1-CD1 4.38Å; I23-I100 HydrophobicContact CD1-CG1 3.73Å; I23-I100 HydrophobicContact CG1-CD1 4Å; I23-I100 HydrophobicContact CG1-CG1 3.82Å; I44-I100 HydrophobicContact CG2-CD1 4.3Å; W48-I100 HydrophobicContact CD2-CG2 3.72Å; W48-I100 HydrophobicContact CE3-CB 4.13Å; W48-I100 HydrophobicContact CE3-CD1 3.51Å; W48-I100 HydrophobicContact CE3-CG1 4.35Å; W48-I100 HydrophobicContact CE3-CG2 3.61Å; W48-I100 HydrophobicContact CG-CG2 4.27Å; W48-I100 HydrophobicContact CH2-CB 4.16Å; W48-I100 HydrophobicContact CH2-CD1 4.27Å; W48-I100 HydrophobicContact CH2-CG2 4.17Å; W48-I100 HydrophobicContact CZ2-CG2 4.33Å; W48-I100 HydrophobicContact CZ3-CB 3.89Å; W48-I100 HydrophobicContact CZ3-CD1 3.27Å; W48-I100 HydrophobicContact CZ3-CG1 4.17Å; W48-I100 HydrophobicContact CZ3-CG2 3.87Å; V51-I100 HydrophobicContact CG2-CG2 4.11Å; F53-I100 HydrophobicContact CE1-CD1 3.84Å; F53-I100 HydrophobicContact CZ-CD1 3.96Å; L96-I100 HydrophobicContact CD1-CD1 3.77Å; L96-I100 HydrophobicContact CD1-CG1 4.3Å; L96-I100 HydrophobicContact CG-CD1 3.89Å; L96-I100 WeakPolarHBondContact O-CD1 3.02Å; L96-I100 WeakPolarHBondContact O-CG1 3.45Å; L96-I100 PolarHBondContact O-N 3.01Å; R97-I100 PolarHBondContact O-N 3.25Å; R97-I100 VanDerWaalsContact O-N 3.13Å; I100-K102 VanDerWaalsContact C-N 3.33Å; I100-K102 PolarHBondContact O-N 3.02Å; I100-Y103 PolarHBondContact O-N 2.98Å; I100-K104 WeakPolarHBondContact O-CB 3.11Å; I100-K104 PolarHBondContact O-N 3.21Å
101E97.9Very high97.3Very high132 Ų13270.9 Ų70.962%0.61734%0.337SS*.Hα-helixtrans-61.4-39.5176.2-71.5177.7172.300112.6R97 E98 Y103R97-E101 WeakPolarHBondContact O-CG 3.09Å; R97-E101 PolarHBondContact O-N 3.11Å; E98-E101 PolarHBondContact O-N 3.28Å; E101-Y103 PolarHBondContact O-N 3.25Å
102K98.3Very high97.3Very high132 Ų13273.1 Ų73.157%0.57434%0.336SS*.Hα-helixtrans-65.3-36.6179.3176.9-178168.8-163.50113.1D86 E98 M99 I100D86-K102 IonicContact OD2-NZ 2.82Å; D86-K102 PolarHBondContact OD2-NZ 3.06Å; E98-K102 VanDerWaalsContact O-CB 3.28Å; E98-K102 WeakPolarHBondContact O-CB 2.99Å; E98-K102 PolarHBondContact O-N 2.76Å; M99-K102 PolarHBondContact O-N 3.02Å; I100-K102 VanDerWaalsContact C-N 3.33Å; I100-K102 PolarHBondContact O-N 3.02Å
103Y97.5Very high97.2Very high42 Ų4274.6 Ų74.617%0.16534%0.339CS..Hα-helixtrans-106.16.4-176.7-64.3-76.8000114.4K80 V85 D86 M99 I100 E101K80-Y103 WeakPolarHBondContact CD-O 3.46Å; K80-Y103 WeakPolarHBondContact CE-O 3.39Å; K80-Y103 PolarHBondContact NZ-O 3.1Å; V85-Y103 HydrophobicContact CB-CD1 4Å; V85-Y103 HydrophobicContact CB-CE1 3.67Å; V85-Y103 HydrophobicContact CG2-CD1 3.57Å; V85-Y103 HydrophobicContact CG2-CD2 4.15Å; V85-Y103 HydrophobicContact CG2-CE1 3.69Å; V85-Y103 HydrophobicContact CG2-CE2 4.3Å; V85-Y103 HydrophobicContact CG2-CG 3.82Å; V85-Y103 PolarHBondContact O-OH 3.33Å; V85-Y103 VanDerWaalsContact O-OH 3.05Å; D86-Y103 HydrophobicContact CB-CD2 4.18Å; D86-Y103 HydrophobicContact CB-CE2 3.29Å; D86-Y103 WeakPolarHBondContact CB-OH 3.43Å; D86-Y103 WeakPolarHBondContact OD2-CE2 3.48Å; D86-Y103 PolarHBondContact OD2-OH 3.32Å; M99-Y103 HydrophobicContact CG-CD2 4.02Å; M99-Y103 HydrophobicContact CG-CE2 4.16Å; M99-Y103 VanDerWaalsContact O-CD2 3.22Å; M99-Y103 WeakPolarHBondContact O-CD2 3.42Å; M99-Y103 PolarHBondContact O-N 2.71Å; M99-Y103 VanDerWaalsContact O-N 3.15Å; I100-Y103 PolarHBondContact O-N 2.98Å; E101-Y103 PolarHBondContact O-N 3.25Å
104K85.4Confident97.2Very high134 Ų13478.8 Ų78.858%0.58336%0.357SS*.  trans-63.10167.5-159.4165.7-170.11580110.2D50 K80 I100D50-K104 VanDerWaalsContact CG-CE 3.44Å; D50-K104 VanDerWaalsContact CG-NZ 3.32Å; D50-K104 WeakPolarHBondContact OD1-CE 3.46Å; D50-K104 IonicContact OD1-NZ 2.72Å; D50-K104 PolarHBondContact OD1-NZ 3.04Å; D50-K104 WeakPolarHBondContact OD2-CE 2.95Å; D50-K104 IonicContact OD2-NZ 3.14Å; D50-K104 PolarHBondContact OD2-NZ 2.72Å; D50-K104 VanDerWaalsContact OD2-NZ 3.14Å; K80-K104 PolarHBondContact NZ-OXT 3.05Å; I100-K104 WeakPolarHBondContact O-CB 3.11Å; I100-K104 PolarHBondContact O-N 3.21Å

Retrieved 104 of 104 residues in 34.1 ms (Link to these results)

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