A0A087XWG8_POEFO Loading...

ArfGAP with FG repeats 2

AlphaFold DB , UniProt , Accession A0A087XWG8, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 248 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
1M62Low86.3Confident213 Ų213125.6 Ų125.6100%1.04960%0.598SS**  0-30.10-66.377.1174.100114.6N3 R4 K5M1-N3 PolarHBondContact O-N 3.14Å; M1-R4 PolarHBondContact O-N 3.21Å; M1-K5 PolarHBondContact O-N 2.98Å
2S75.7Confident87.2Confident101 Ų101120 Ų12071%0.70657%0.573SS**Hα-helixtrans-59.6-42.8-173.7-165.50000114.9R4 K5 H6S2-R4 VanDerWaalsContact C-N 3.31Å; S2-R4 PolarHBondContact O-N 3.47Å; S2-K5 PolarHBondContact O-N 3.41Å; S2-H6 PolarHBondContact O-N 3.35Å
3N82.9Confident88Confident145 Ų145111.2 Ų111.278%0.77553%0.532SS*.Hα-helixtrans-63.4-33179.2-89.3-47000113.9M1 R7M1-N3 PolarHBondContact O-N 3.14Å; N3-R7 PolarHBondContact O-N 3.33Å; N3-R7 VanDerWaalsContact O-N 3.17Å
4R87.1Confident88.6Confident184 Ų184104.7 Ų104.769%0.69450%0.504SS*.Hα-helixtrans-67.4-50.3178-162.8-178.1-146.3175.36.9110.4M1 S2 H6 R7 D8M1-R4 PolarHBondContact O-N 3.21Å; S2-R4 VanDerWaalsContact C-N 3.31Å; S2-R4 PolarHBondContact O-N 3.47Å; R4-H6 VanDerWaalsContact C-N 3.28Å; R4-H6 PolarHBondContact O-N 2.91Å; R4-R7 PolarHBondContact O-N 3.38Å; R4-R7 VanDerWaalsContact O-N 3.13Å; R4-D8 PolarHBondContact O-N 3.25Å
5K88.7Confident89.1Confident144 Ų144106.2 Ų106.263%0.62650%0.502SS*.Hα-helixtrans-58.8-38.5177.8-170.7177.3-179.1-179.70112.3M1 S2 N9M1-K5 PolarHBondContact O-N 2.98Å; S2-K5 PolarHBondContact O-N 3.41Å; K5-N9 WeakPolarHBondContact O-CB 3.36Å; K5-N9 PolarHBondContact O-N 2.82Å; K5-N9 PolarHBondContact O-OD1 3.02Å
6H89.5Confident89.7Confident107 Ų107103.4 Ų103.450%0.49549%0.488SS..Hα-helixtrans-64.7-44.6176.5-174.867.8000112.4S2 R4 N9 Q10S2-H6 PolarHBondContact O-N 3.35Å; R4-H6 VanDerWaalsContact C-N 3.28Å; R4-H6 PolarHBondContact O-N 2.91Å; H6-N9 PolarHBondContact O-N 3.49Å; H6-Q10 PolarHBondContact CD2-NE2 3.36Å; H6-Q10 PolarHBondContact NE2-NE2 2.96Å; H6-Q10 WeakPolarHBondContact O-CG 3.44Å; H6-Q10 PolarHBondContact O-N 3.49Å
7R89.8Confident90.2Very high161 Ų16197.3 Ų97.361%0.60846%0.459SS*.Hα-helixtrans-63.4-44.6177.2-166.4-178.774.3171.48.4111.8N3 R4 N9 Q10 E11N3-R7 PolarHBondContact O-N 3.33Å; N3-R7 VanDerWaalsContact O-N 3.17Å; R4-R7 PolarHBondContact O-N 3.38Å; R4-R7 VanDerWaalsContact O-N 3.13Å; R7-N9 VanDerWaalsContact C-N 3.29Å; R7-N9 PolarHBondContact O-N 3.4Å; R7-Q10 PolarHBondContact O-N 3.06Å; R7-E11 PolarHBondContact O-N 3.13Å
8D92.1Very high90.6Very high62 Ų6298.3 Ų98.333%0.33246%0.458SS..Hα-helixtrans-61.5-40.6178.4-57.9-18.8000110.6R4 E11 I12R4-D8 PolarHBondContact O-N 3.25Å; D8-E11 PolarHBondContact O-N 3.33Å; D8-I12 VanDerWaalsContact O-CG1 3.26Å; D8-I12 WeakPolarHBondContact O-CG1 3.26Å; D8-I12 PolarHBondContact O-N 2.65Å
9N93.6Very high91Very high80 Ų8099.1 Ų99.143%0.42846%0.461SS..Hα-helixtrans-63.6-41.2174.9-75.1-7.8000112.9K5 H6 R7 E11 I12 C13K5-N9 WeakPolarHBondContact O-CB 3.36Å; K5-N9 PolarHBondContact O-N 2.82Å; K5-N9 PolarHBondContact O-OD1 3.02Å; H6-N9 PolarHBondContact O-N 3.49Å; R7-N9 VanDerWaalsContact C-N 3.29Å; R7-N9 PolarHBondContact O-N 3.4Å; N9-E11 VanDerWaalsContact C-N 3.34Å; N9-I12 PolarHBondContact O-N 3.35Å; N9-C13 PolarHBondContact O-N 2.94Å; N9-C13 PolarHBondContact O-SG 3.01Å
10Q94.1Very high91.3Very high60 Ų6095.7 Ų95.728%0.2845%0.446SS..Hα-helixtrans-62.5-42.3176.1-71.8-174.313.500111.4H6 R7 I12 C13 S14 T72H6-Q10 PolarHBondContact CD2-NE2 3.36Å; H6-Q10 PolarHBondContact NE2-NE2 2.96Å; H6-Q10 WeakPolarHBondContact O-CG 3.44Å; H6-Q10 PolarHBondContact O-N 3.49Å; R7-Q10 PolarHBondContact O-N 3.06Å; Q10-I12 VanDerWaalsContact C-N 3.34Å; Q10-I12 PolarHBondContact O-N 3.3Å; Q10-C13 PolarHBondContact O-N 3.25Å; Q10-S14 PolarHBondContact O-N 3.12Å; Q10-S14 PolarHBondContact O-OG 3.44Å; Q10-T72 VanDerWaalsContact OE1-CG2 3.29Å
11E94.4Very high91.6Very high125 Ų12591.4 Ų91.458%0.58443%0.428SS*.Hα-helixtrans-63-41.5177.6-174.1173.817900111.8R7 D8 N9 C13 S14 R15R7-E11 PolarHBondContact O-N 3.13Å; D8-E11 PolarHBondContact O-N 3.33Å; N9-E11 VanDerWaalsContact C-N 3.34Å; E11-C13 VanDerWaalsContact C-N 3.34Å; E11-C13 PolarHBondContact O-N 3.27Å; E11-S14 PolarHBondContact O-N 3.41Å; E11-R15 WeakPolarHBondContact O-CB 3.41Å; E11-R15 PolarHBondContact O-N 3.04Å
12I96.3Very high93.2Very high58 Ų5888 Ų8830%0.29741%0.409SS..Hα-helixtrans-59.7-45.3173.6-68.6163.8000110.8D8 N9 Q10 R15 K16D8-I12 VanDerWaalsContact O-CG1 3.26Å; D8-I12 WeakPolarHBondContact O-CG1 3.26Å; D8-I12 PolarHBondContact O-N 2.65Å; N9-I12 PolarHBondContact O-N 3.35Å; Q10-I12 VanDerWaalsContact C-N 3.34Å; Q10-I12 PolarHBondContact O-N 3.3Å; I12-R15 PolarHBondContact O-N 3.4Å; I12-K16 HydrophobicContact CG2-CD 4.45Å; I12-K16 WeakPolarHBondContact O-CG 3.36Å; I12-K16 PolarHBondContact O-N 2.89Å
13C97.6Very high94.1Very high6 Ų686.3 Ų86.34%0.04140%0.397CS..Hα-helixtrans-61.8-49.6178.6-67.60000111.4N9 Q10 E11 R15 K16 V17 F73 Q75 V78N9-C13 PolarHBondContact O-N 2.94Å; N9-C13 PolarHBondContact O-SG 3.01Å; Q10-C13 PolarHBondContact O-N 3.25Å; E11-C13 VanDerWaalsContact C-N 3.34Å; E11-C13 PolarHBondContact O-N 3.27Å; C13-R15 VanDerWaalsContact C-N 3.28Å; C13-R15 PolarHBondContact O-N 3.38Å; C13-K16 PolarHBondContact O-N 3.26Å; C13-K16 VanDerWaalsContact O-N 3.16Å; C13-V17 PolarHBondContact O-N 3.43Å; C13-V17 VanDerWaalsContact O-N 3.08Å; C13-F73 HydrophobicContact CB-CB 4.18Å; C13-F73 WeakPolarHBondContact CB-O 3.41Å; C13-Q75 PolarHBondContact SG-OE1 3.28Å; C13-V78 HydrophobicContact CB-CG2 3.67Å
14S96.2Very high94.6Very high20 Ų2082 Ų8214%0.1439%0.387CS..Hα-helixtrans-63.7-31.4178.2-65.70000112.9Q10 E11 R18 T71Q10-S14 PolarHBondContact O-N 3.12Å; Q10-S14 PolarHBondContact O-OG 3.44Å; E11-S14 PolarHBondContact O-N 3.41Å; S14-R18 WeakPolarHBondContact O-CG 3.42Å; S14-R18 PolarHBondContact O-N 3.02Å; S14-R18 PolarHBondContact O-NE 3.37Å; S14-T71 PolarHBondContact OG-O 3.48Å
15R97Very high95Very high127 Ų12775.7 Ų75.748%0.47937%0.369SS..Hα-helixtrans-66.1-47.4171.2179.8178.556.2177.9-3.3111.7E11 I12 C13 V17 R18 E19E11-R15 WeakPolarHBondContact O-CB 3.41Å; E11-R15 PolarHBondContact O-N 3.04Å; I12-R15 PolarHBondContact O-N 3.4Å; C13-R15 VanDerWaalsContact C-N 3.28Å; C13-R15 PolarHBondContact O-N 3.38Å; R15-V17 VanDerWaalsContact C-N 3.33Å; R15-V17 PolarHBondContact O-N 2.96Å; R15-R18 WeakPolarHBondContact O-CB 3.33Å; R15-R18 PolarHBondContact O-N 2.81Å; R15-R18 VanDerWaalsContact O-N 3.12Å; R15-E19 WeakPolarHBondContact CG-OE1 3.39Å; R15-E19 WeakPolarHBondContact O-CG 3.45Å; R15-E19 PolarHBondContact O-N 3.49Å
16K97.9Very high95.4Very high61 Ų6169.6 Ų69.627%0.26534%0.343SS..Hα-helixtrans-58.4-42.4178.3-73.6178177.91800112.4I12 C13 R18 E19 L20 V78I12-K16 HydrophobicContact CG2-CD 4.45Å; I12-K16 WeakPolarHBondContact O-CG 3.36Å; I12-K16 PolarHBondContact O-N 2.89Å; C13-K16 PolarHBondContact O-N 3.26Å; C13-K16 VanDerWaalsContact O-N 3.16Å; K16-R18 VanDerWaalsContact C-N 3.32Å; K16-R18 PolarHBondContact O-N 3.18Å; K16-E19 PolarHBondContact O-N 3.43Å; K16-L20 WeakPolarHBondContact O-CG 3.29Å; K16-L20 PolarHBondContact O-N 3.16Å; K16-V78 HydrophobicContact CB-CG1 3.71Å; K16-V78 HydrophobicContact CD-CG1 3.79Å; K16-V78 HydrophobicContact CG-CG1 4.43Å
17V98.3Very high95.8Very high0 Ų069.9 Ų69.90%034%0.343CS..Hα-helixtrans-63-39.6177.2179.10000111.6C13 R15 L20 A21 F47 I68 F73 V78 L81C13-V17 PolarHBondContact O-N 3.43Å; C13-V17 VanDerWaalsContact O-N 3.08Å; R15-V17 VanDerWaalsContact C-N 3.33Å; R15-V17 PolarHBondContact O-N 2.96Å; V17-L20 PolarHBondContact O-N 3.33Å; V17-A21 WeakPolarHBondContact O-CB 3.49Å; V17-A21 PolarHBondContact O-N 3.35Å; V17-F47 HydrophobicContact CG1-CE1 4.19Å; V17-I68 HydrophobicContact CG1-CG1 4.46Å; V17-I68 HydrophobicContact CG1-CG2 4.35Å; V17-F73 HydrophobicContact CB-CD2 4.18Å; V17-F73 HydrophobicContact CB-CE2 4.17Å; V17-F73 HydrophobicContact CG1-CD2 4.43Å; V17-F73 HydrophobicContact CG1-CE1 4.36Å; V17-F73 HydrophobicContact CG1-CE2 3.99Å; V17-F73 HydrophobicContact CG1-CZ 3.94Å; V17-F73 HydrophobicContact CG2-CB 4.18Å; V17-F73 HydrophobicContact CG2-CD1 4.07Å; V17-F73 HydrophobicContact CG2-CD2 3.81Å; V17-F73 HydrophobicContact CG2-CE1 4.43Å; V17-F73 HydrophobicContact CG2-CE2 4.19Å; V17-F73 HydrophobicContact CG2-CG 3.73Å; V17-F73 HydrophobicContact CG2-CZ 4.49Å; V17-V78 HydrophobicContact CG2-CG2 3.87Å; V17-L81 HydrophobicContact CG1-CD1 4.15Å; V17-L81 HydrophobicContact CG2-CD1 4.08Å
18R97.6Very high96.1Very high116 Ų11665.8 Ų65.844%0.43833%0.331SS..Hα-helixtrans-62.5-42.1174.7-75.9-178.8-73.5161.5-5.1112.2S14 R15 K16 A21 Q22 I68S14-R18 WeakPolarHBondContact O-CG 3.42Å; S14-R18 PolarHBondContact O-N 3.02Å; S14-R18 PolarHBondContact O-NE 3.37Å; R15-R18 WeakPolarHBondContact O-CB 3.33Å; R15-R18 PolarHBondContact O-N 2.81Å; R15-R18 VanDerWaalsContact O-N 3.12Å; K16-R18 VanDerWaalsContact C-N 3.32Å; K16-R18 PolarHBondContact O-N 3.18Å; R18-A21 PolarHBondContact O-N 2.9Å; R18-Q22 WeakPolarHBondContact O-CG 3.46Å; R18-Q22 PolarHBondContact O-N 3.42Å; R18-I68 HydrophobicContact CB-CG2 4.5Å; R18-I68 HydrophobicContact CG-CG2 3.65Å
19E97.6Very high96.4Very high112 Ų11262.9 Ų62.952%0.52332%0.315SS..Hα-helixtrans-63-43.9175.8-69.6166.3-175.100111.4R15 K16 A21 Q22 S23R15-E19 WeakPolarHBondContact CG-OE1 3.39Å; R15-E19 WeakPolarHBondContact O-CG 3.45Å; R15-E19 PolarHBondContact O-N 3.49Å; K16-E19 PolarHBondContact O-N 3.43Å; E19-A21 PolarHBondContact O-N 3.08Å; E19-Q22 CarbonylContact O-C 3.29Å; E19-Q22 PolarHBondContact O-N 3.48Å; E19-Q22 VanDerWaalsContact O-N 3.13Å; E19-S23 PolarHBondContact O-N 3.43Å
20L97.7Very high96.5Very high31 Ų3160 Ų6016%0.16230%0.298CS..Hα-helixtrans-62.2-42.1176.7-69.2168.3000112.5K16 V17 Q22 S23 N26 F47 L81 Q82K16-L20 WeakPolarHBondContact O-CG 3.29Å; K16-L20 PolarHBondContact O-N 3.16Å; V17-L20 PolarHBondContact O-N 3.33Å; L20-Q22 PolarHBondContact O-N 2.9Å; L20-S23 WeakPolarHBondContact O-CB 3.4Å; L20-S23 PolarHBondContact O-N 3.45Å; L20-N26 WeakPolarHBondContact O-CB 3.37Å; L20-N26 PolarHBondContact O-ND2 3.11Å; L20-F47 HydrophobicContact CB-CE1 4.34Å; L20-F47 HydrophobicContact CB-CE2 4.24Å; L20-F47 HydrophobicContact CB-CZ 3.57Å; L20-L81 HydrophobicContact CD1-CB 4.13Å; L20-Q82 HydrophobicContact CD1-CG 3.53Å; L20-Q82 HydrophobicContact CD2-CG 3.99Å; L20-Q82 HydrophobicContact CG-CG 4.3Å
21A97.3Very high96.6Very high7 Ų757.8 Ų57.86%0.05829%0.288CS..Hα-helixtrans-62.3-27.4176.700000112.5V17 R18 E19 N26 K27 V37 F47 I68V17-A21 WeakPolarHBondContact O-CB 3.49Å; V17-A21 PolarHBondContact O-N 3.35Å; R18-A21 PolarHBondContact O-N 2.9Å; E19-A21 PolarHBondContact O-N 3.08Å; A21-N26 CarbonylContact O-C 3.57Å; A21-N26 VanDerWaalsContact O-C 3.29Å; A21-K27 WeakPolarHBondContact O-CA 3.5Å; A21-K27 PolarHBondContact O-N 3.49Å; A21-V37 HydrophobicContact CB-CG2 4.02Å; A21-F47 HydrophobicContact CB-CD1 3.65Å; A21-F47 HydrophobicContact CB-CE1 3.7Å; A21-I68 HydrophobicContact CB-CD1 3.79Å
22Q96Very high96.5Very high141 Ų14152.7 Ų52.766%0.65927%0.266SS*.THydrogen-bonded Turntrans-94.58.8177.4-65.1177.69.900112.9R18 E19 L20 K27R18-Q22 WeakPolarHBondContact O-CG 3.46Å; R18-Q22 PolarHBondContact O-N 3.42Å; E19-Q22 CarbonylContact O-C 3.29Å; E19-Q22 PolarHBondContact O-N 3.48Å; E19-Q22 VanDerWaalsContact O-N 3.13Å; L20-Q22 PolarHBondContact O-N 2.9Å; Q22-K27 WeakPolarHBondContact O-CE 3.24Å
23S94.4Very high96.4Very high65 Ų6554.7 Ų54.746%0.45528%0.278SS..SBendtrans-98.2133.4-179.3-173.20000112E19 L20 V25 N26E19-S23 PolarHBondContact O-N 3.43Å; L20-S23 WeakPolarHBondContact O-CB 3.4Å; L20-S23 PolarHBondContact O-N 3.45Å; S23-V25 PolarHBondContact O-N 3.43Å; S23-N26 WeakPolarHBondContact O-CA 3.33Å; S23-N26 VanDerWaalsContact O-CB 3.24Å; S23-N26 WeakPolarHBondContact O-CB 3.46Å; S23-N26 PolarHBondContact O-N 3Å
24G94.3Very high96.2Very high54 Ų5460 Ų6056%0.55730%0.301SS*.G310 helixtrans43.2-122.1169.300000114.9N26G24-N26 VanDerWaalsContact C-N 3.29Å; G24-N26 PolarHBondContact O-N 3.29Å
25V95.4Very high96.1Very high52 Ų5263 Ų6332%0.31532%0.321SS..G310 helixtrans-74.6-14.1-179.3-61.80000114.1S23 K27 H28 N86 E87S23-V25 PolarHBondContact O-N 3.43Å; V25-K27 PolarHBondContact O-N 3.28Å; V25-H28 PolarHBondContact O-N 2.93Å; V25-N86 HydrophobicContact CG2-CB 4.1Å; V25-E87 HydrophobicContact CG2-CB 3.73Å; V25-E87 HydrophobicContact CG2-CG 4.41Å
26N97.1Very high95.9Very high16 Ų1659.4 Ų59.49%0.08632%0.323CS..G310 helixtrans-70.6-16.4179.2-60.4-24.8000112.5L20 A21 S23 G24 H28 V37 F47 N86L20-N26 WeakPolarHBondContact O-CB 3.37Å; L20-N26 PolarHBondContact O-ND2 3.11Å; A21-N26 CarbonylContact O-C 3.57Å; A21-N26 VanDerWaalsContact O-C 3.29Å; S23-N26 WeakPolarHBondContact O-CA 3.33Å; S23-N26 VanDerWaalsContact O-CB 3.24Å; S23-N26 WeakPolarHBondContact O-CB 3.46Å; S23-N26 PolarHBondContact O-N 3Å; G24-N26 VanDerWaalsContact C-N 3.29Å; G24-N26 PolarHBondContact O-N 3.29Å; N26-H28 PolarHBondContact O-N 3.2Å; N26-H28 VanDerWaalsContact O-N 3.17Å; N26-V37 WeakPolarHBondContact O-CG1 3.32Å; N26-V37 VanDerWaalsContact O-CG2 3.25Å; N26-V37 WeakPolarHBondContact O-CG2 3.48Å; N26-F47 HydrophobicContact CB-CB 4.43Å; N26-F47 HydrophobicContact CB-CD2 3.62Å; N26-F47 HydrophobicContact CB-CE2 4.1Å; N26-F47 HydrophobicContact CB-CG 4.1Å; N26-F47 VanDerWaalsContact CG-CD2 3.5Å; N26-N86 WeakPolarHBondContact OD1-CB 2.74Å; N26-N86 PolarHBondContact OD1-N 2.85Å
27K96.9Very high95.9Very high113 Ų11357.6 Ų57.649%0.49132%0.317SS..G310 helixtrans-61.4-19.8174.4-65.2-179.5179.5-177.60113.5A21 Q22 V25 G36A21-K27 WeakPolarHBondContact O-CA 3.5Å; A21-K27 PolarHBondContact O-N 3.49Å; Q22-K27 WeakPolarHBondContact O-CE 3.24Å; V25-K27 PolarHBondContact O-N 3.28Å; K27-G36 PolarHBondContact O-N 3.1Å
28H97.3Very high95.9Very high76 Ų7660.1 Ų60.135%0.35233%0.332SS..BIsolated β-bridgetrans-111.4141.9-178.6-59.583.2000109.9V25 N26 F30 V37 N86V25-H28 PolarHBondContact O-N 2.93Å; N26-H28 PolarHBondContact O-N 3.2Å; N26-H28 VanDerWaalsContact O-N 3.17Å; H28-F30 PolarHBondContact O-N 3.2Å; H28-V37 VanDerWaalsContact C-CG1 3.48Å; H28-N86 PolarHBondContact O-ND2 2.99Å
29C97.4Very high95.9Very high0 Ų057 Ų570%032%0.321CS..  trans-56.6130.7177.1179.90000110.6E31 C32 N33 Q34 V37 C49C29-E31 PolarHBondContact O-N 3.36Å; C29-C32 VanDerWaalsContact CB-SG 3.6Å; C29-N33 WeakPolarHBondContact O-CA 3.24Å; C29-N33 PolarHBondContact O-N 3.01Å; C29-Q34 WeakPolarHBondContact CB-O 3.42Å; C29-Q34 PolarHBondContact N-O 3.34Å; C29-V37 HydrophobicContact CB-CG1 4.5Å; C29-C49 HydrophobicContact CB-CB 4.1Å; C29-C49 PolarHBondContact SG-N 3.24Å
30F96.9Very high96Very high19 Ų1951.7 Ų51.78%0.08330%0.296CS..THydrogen-bonded Turntrans-62.1-30-179-175.4-128.9000113.7H28 F47 V48 N86 G89 R90 W93 K120 Y121H28-F30 PolarHBondContact O-N 3.2Å; F30-F47 PolarHBondContact N-O 3.47Å; F30-V48 HydrophobicContact CB-CG1 4.1Å; F30-N86 HydrophobicContact CD2-CB 4.01Å; F30-G89 WeakPolarHBondContact CZ-O 3.4Å; F30-R90 HydrophobicContact CE2-CB 4.15Å; F30-W93 HydrophobicContact CZ-CB 4.37Å; F30-K120 VanDerWaalsContact CE1-NZ 3.28Å; F30-Y121 WeakPolarHBondContact CD1-OH 3.39Å; F30-Y121 WeakPolarHBondContact CE1-OH 3.38Å
31E95.1Very high96Very high15 Ų1550.2 Ų50.27%0.0729%0.289CS..THydrogen-bonded Turntrans-92.1-48.7-175.2-50.9-53.2144.200113.2C29 V48 C52 L56 F113 L117 K120 Y121C29-E31 PolarHBondContact O-N 3.36Å; E31-V48 HydrophobicContact CG-CG1 4.26Å; E31-C52 HydrophobicContact CB-CB 4.16Å; E31-C52 HydrophobicContact CG-CB 4.13Å; E31-L56 HydrophobicContact CG-CD1 4.4Å; E31-F113 HydrophobicContact CB-CE1 4.35Å; E31-F113 HydrophobicContact CB-CE2 4.5Å; E31-F113 HydrophobicContact CB-CZ 3.61Å; E31-L117 HydrophobicContact CB-CD2 4.21Å; E31-L117 HydrophobicContact CG-CD2 3.99Å; E31-L117 WeakPolarHBondContact OE2-CD2 3.16Å; E31-K120 IonicContact OE1-NZ 2.77Å; E31-K120 PolarHBondContact OE1-NZ 3.37Å; E31-K120 IonicContact OE2-NZ 3.71Å; E31-K120 PolarHBondContact OE2-NZ 2.68Å; E31-Y121 PolarHBondContact OE1-OH 2.97Å
32C93.3Very high96Very high18 Ų1850.6 Ų50.612%0.12229%0.289CS..THydrogen-bonded Turntrans-106-0.5-17568.30000114.1C29 Q34 C52 L107 F113C29-C32 VanDerWaalsContact CB-SG 3.6Å; C32-Q34 HydrophobicContact CB-CG 4.4Å; C32-Q34 PolarHBondContact O-N 3.37Å; C32-C52 VanDerWaalsContact SG-SG 3.66Å; C32-L107 HydrophobicContact CB-CD1 4.31Å; C32-L107 HydrophobicContact CB-CD2 4.42Å; C32-F113 HydrophobicContact CB-CZ 4.21Å
33N93.3Very high96.1Very high100 Ų10047 Ų4754%0.53528%0.277SS..  trans57.79.5-179-158.359000115.5C29C29-N33 WeakPolarHBondContact O-CA 3.24Å; C29-N33 PolarHBondContact O-N 3.01Å
34Q93.3Very high96.1Very high116 Ų11644.4 Ų44.454%0.54226%0.258SS..  trans-72.4143.4174.7-65.3-61.9-38.500110.7C29 C32C29-Q34 WeakPolarHBondContact CB-O 3.42Å; C29-Q34 PolarHBondContact N-O 3.34Å; C32-Q34 HydrophobicContact CB-CG 4.4Å; C32-Q34 PolarHBondContact O-N 3.37Å
35P95.3Very high96.3Very high85 Ų8541.8 Ų41.855%0.55223%0.232SC*.BIsolated β-bridgetrans-66.2163.317430.6-35.6000111.2
36G92.5Very high96.4Very high50 Ų5039.3 Ų39.352%0.51522%0.217SC..  trans88.857.6175.700000113K27K27-G36 PolarHBondContact O-N 3.1Å
37V97.4Very high96.5Very high24 Ų2438.6 Ų38.615%0.14521%0.213CC..  trans-66.1133.3169.4-65.50000110.7A21 N26 H28 C29 F47 I68A21-V37 HydrophobicContact CB-CG2 4.02Å; N26-V37 WeakPolarHBondContact O-CG1 3.32Å; N26-V37 VanDerWaalsContact O-CG2 3.25Å; N26-V37 WeakPolarHBondContact O-CG2 3.48Å; H28-V37 VanDerWaalsContact C-CG1 3.48Å; C29-V37 HydrophobicContact CB-CG1 4.5Å; V37-F47 HydrophobicContact CB-CB 4.13Å; V37-F47 HydrophobicContact CG1-CB 3.99Å; V37-F47 HydrophobicContact CG2-CB 4.3Å; V37-I68 HydrophobicContact CG2-CD1 4.41Å
38T98.1Very high96.6Very high52 Ų5233.2 Ų33.232%0.31919%0.189SC..  trans-128.2-18-176.847.90000112.1V48 T50 I68T38-V48 PolarHBondContact N-O 3.28Å; T38-T50 PolarHBondContact OG1-N 3.03Å; T38-T50 VanDerWaalsContact OG1-N 3.12Å; T38-T50 PolarHBondContact OG1-OG1 3.18Å; T38-I68 WeakPolarHBondContact O-CG1 3.34Å; T38-I68 PolarHBondContact O-N 3Å
39Y98.6Very high96.6Very high52 Ų5230.4 Ų30.420%0.20418%0.178CC..EExtended strand (participates in β ladder)trans-126.4156.8179.4-67.3-95.5000110.7V48 T50 K66Y39-V48 PolarHBondContact N-O 3.33Å; Y39-V48 PolarHBondContact O-N 3.21Å; Y39-V48 VanDerWaalsContact O-O 3.1Å; Y39-T50 HydrophobicContact CE2-CG2 3.88Å; Y39-K66 CarbonylContact C-O 3.58Å; Y39-K66 VanDerWaalsContact CA-O 3.26Å; Y39-K66 WeakPolarHBondContact CA-O 3.17Å; Y39-K66 WeakPolarHBondContact CD1-O 3.47Å
40T98.4Very high96.6Very high0 Ų034.1 Ų34.10%020%0.201CC..EExtended strand (participates in β ladder)trans-117.2139165.8-1790000109.7I42 S46 V65 K66 F73 L81T40-I42 HydrophobicContact CG2-CG2 4.2Å; T40-S46 CarbonylContact C-O 3.47Å; T40-S46 VanDerWaalsContact CA-O 3.23Å; T40-S46 WeakPolarHBondContact CA-O 3.29Å; T40-S46 PolarHBondContact OG1-O 3.05Å; T40-V65 CarbonylContact O-C 3.59Å; T40-V65 VanDerWaalsContact O-CA 3.26Å; T40-V65 WeakPolarHBondContact O-CA 3.43Å; T40-K66 HydrophobicContact CG2-CB 4.09Å; T40-K66 PolarHBondContact N-O 3.04Å; T40-K66 PolarHBondContact O-N 3.19Å; T40-F73 HydrophobicContact CG2-CE1 3.53Å; T40-F73 HydrophobicContact CG2-CZ 3.74Å; T40-L81 HydrophobicContact CG2-CD1 4.11Å; T40-L81 WeakPolarHBondContact OG1-CD2 3.46Å
41D98.4Very high96.6Very high0 Ų037.1 Ų37.10%023%0.225CC..EExtended strand (participates in β ladder)trans-94.6106.7170.4-176.4-7.7000109.1T43 V44 G45 S46 H63 V65D41-T43 VanDerWaalsContact C-N 3.28Å; D41-T43 VanDerWaalsContact OD1-CB 3.24Å; D41-T43 WeakPolarHBondContact OD1-CB 3.46Å; D41-T43 PolarHBondContact OD1-N 3.45Å; D41-V44 HydrophobicContact CB-CG2 4.06Å; D41-V44 WeakPolarHBondContact OD2-CG2 3.23Å; D41-G45 VanDerWaalsContact O-CA 3.23Å; D41-G45 WeakPolarHBondContact O-CA 3.07Å; D41-G45 PolarHBondContact O-N 3.25Å; D41-S46 PolarHBondContact N-O 3.13Å; D41-S46 PolarHBondContact O-N 3.21Å; D41-S46 VanDerWaalsContact O-N 3.1Å; D41-H63 IonicContact OD1-ND1 3.47Å; D41-H63 IonicContact OD2-CE1 2.64Å; D41-H63 IonicContact OD2-CG 3.7Å; D41-H63 IonicContact OD2-ND1 2.71Å; D41-H63 PolarHBondContact OD2-ND1 2.99Å; D41-V65 HydrophobicContact CB-CG1 3.96Å
42I97.6Very high96.7Very high14 Ų1436.5 Ų36.57%0.07222%0.221CC..THydrogen-bonded Turntrans-83-4-179.758.8162.7000112.6T40 R64 K66 F80T40-I42 HydrophobicContact CG2-CG2 4.2Å; I42-R64 HydrophobicContact CD1-CB 3.96Å; I42-R64 VanDerWaalsContact CD1-CZ 3.49Å; I42-R64 HydrophobicContact CG1-CB 3.56Å; I42-R64 WeakPolarHBondContact CG1-O 3.42Å; I42-R64 PolarHBondContact N-O 3.17Å; I42-K66 HydrophobicContact CD1-CD 3.97Å; I42-K66 HydrophobicContact CD1-CG 4.29Å; I42-K66 HydrophobicContact CG2-CD 4.28Å; I42-F80 VanDerWaalsContact O-CE1 3.24Å; I42-F80 WeakPolarHBondContact O-CE1 3.41Å
43T96.9Very high96.9Very high66 Ų6635.9 Ų35.941%0.40522%0.217SC..THydrogen-bonded Turntrans-72.9-44.4169.7-65.40000110.4D41 R64D41-T43 VanDerWaalsContact C-N 3.28Å; D41-T43 VanDerWaalsContact OD1-CB 3.24Å; D41-T43 WeakPolarHBondContact OD1-CB 3.46Å; D41-T43 PolarHBondContact OD1-N 3.45Å; T43-R64 PolarHBondContact OG1-N 2.89Å
44V95.8Very high97Very high10 Ų1033.1 Ų33.16%0.06121%0.213CC..THydrogen-bonded Turntrans-109.8-15.8-175.6-56.10000114.1D41 S46 W93 Y121D41-V44 HydrophobicContact CB-CG2 4.06Å; D41-V44 WeakPolarHBondContact OD2-CG2 3.23Å; V44-S46 WeakPolarHBondContact CG2-OG 3.12Å; V44-W93 HydrophobicContact CB-CZ2 4.48Å; V44-W93 HydrophobicContact CG1-CZ2 3.71Å; V44-Y121 HydrophobicContact CG1-CD1 4.28Å; V44-Y121 HydrophobicContact CG1-CE1 3.91Å
45G97.5Very high97.2Very high0 Ų029.4 Ų29.40%020%0.196CC..THydrogen-bonded Turntrans82.343.2-179.700000113.2D41 F80 H84 G85D41-G45 VanDerWaalsContact O-CA 3.23Å; D41-G45 WeakPolarHBondContact O-CA 3.07Å; D41-G45 PolarHBondContact O-N 3.25Å; G45-F80 VanDerWaalsContact CA-CE1 3.42Å; G45-H84 WeakPolarHBondContact O-CB 3.26Å; G45-G85 CarbonylContact O-C 3.41Å; G45-G85 VanDerWaalsContact O-CA 3.24Å; G45-G85 WeakPolarHBondContact O-CA 3.13Å; G45-G85 PolarHBondContact O-N 2.81Å
46S98.3Very high97.3Very high0 Ų025.3 Ų25.30%017%0.17CC..EExtended strand (participates in β ladder)trans-121168.1-177.772.50000113.1T40 D41 V44 N86T40-S46 CarbonylContact C-O 3.47Å; T40-S46 VanDerWaalsContact CA-O 3.23Å; T40-S46 WeakPolarHBondContact CA-O 3.29Å; T40-S46 PolarHBondContact OG1-O 3.05Å; D41-S46 PolarHBondContact N-O 3.13Å; D41-S46 PolarHBondContact O-N 3.21Å; D41-S46 VanDerWaalsContact O-N 3.1Å; V44-S46 WeakPolarHBondContact CG2-OG 3.12Å; S46-N86 WeakPolarHBondContact CA-OD1 3.39Å; S46-N86 WeakPolarHBondContact CB-OD1 3.17Å
47F98.6Very high97.5Very high0 Ų029.2 Ų29.20%017%0.169CC..EExtended strand (participates in β ladder)trans-115.1127.1176.9-64-89000109.8V17 L20 A21 N26 F30 V37 I68 N86V17-F47 HydrophobicContact CG1-CE1 4.19Å; L20-F47 HydrophobicContact CB-CE1 4.34Å; L20-F47 HydrophobicContact CB-CE2 4.24Å; L20-F47 HydrophobicContact CB-CZ 3.57Å; A21-F47 HydrophobicContact CB-CD1 3.65Å; A21-F47 HydrophobicContact CB-CE1 3.7Å; N26-F47 HydrophobicContact CB-CB 4.43Å; N26-F47 HydrophobicContact CB-CD2 3.62Å; N26-F47 HydrophobicContact CB-CE2 4.1Å; N26-F47 HydrophobicContact CB-CG 4.1Å; N26-F47 VanDerWaalsContact CG-CD2 3.5Å; F30-F47 PolarHBondContact N-O 3.47Å; V37-F47 HydrophobicContact CB-CB 4.13Å; V37-F47 HydrophobicContact CG1-CB 3.99Å; V37-F47 HydrophobicContact CG2-CB 4.3Å; F47-I68 HydrophobicContact CD1-CD1 4.04Å; F47-N86 PolarHBondContact N-OD1 3.21Å; F47-N86 PolarHBondContact O-ND2 2.82Å; F47-N86 VanDerWaalsContact O-ND2 3.14Å
48V98.4Very high97.4Very high0 Ų030.4 Ų30.40%019%0.185CC..EExtended strand (participates in β ladder)trans-137.5158.1-169.6-610000111.8F30 E31 T38 Y39 C52 L56F30-V48 HydrophobicContact CB-CG1 4.1Å; E31-V48 HydrophobicContact CG-CG1 4.26Å; T38-V48 PolarHBondContact N-O 3.28Å; Y39-V48 PolarHBondContact N-O 3.33Å; Y39-V48 PolarHBondContact O-N 3.21Å; Y39-V48 VanDerWaalsContact O-O 3.1Å; V48-C52 HydrophobicContact CB-CB 4.24Å; V48-L56 HydrophobicContact CG1-CD1 4.02Å; V48-L56 HydrophobicContact CG2-CD1 4.22Å
49C97.8Very high97.3Very high17 Ų1728.2 Ų28.212%0.11517%0.172CC..  trans-79.6169.8173.473.50000111.5C29 S51 C52 S53C29-C49 HydrophobicContact CB-CB 4.1Å; C29-C49 PolarHBondContact SG-N 3.24Å; C49-S51 PolarHBondContact O-N 2.98Å; C49-C52 PolarHBondContact O-N 3.08Å; C49-S53 PolarHBondContact O-N 3.26Å
50T97.3Very high97.1Very high79 Ų7931.8 Ų31.849%0.48519%0.194SC..Hα-helixtrans-55.2-47.9179.4-49.90000112.3T38 Y39 S53 G54T38-T50 PolarHBondContact OG1-N 3.03Å; T38-T50 VanDerWaalsContact OG1-N 3.12Å; T38-T50 PolarHBondContact OG1-OG1 3.18Å; Y39-T50 HydrophobicContact CE2-CG2 3.88Å; T50-S53 PolarHBondContact O-N 3.14Å; T50-S53 PolarHBondContact O-OG 3.35Å; T50-G54 PolarHBondContact O-N 3.22Å
51S96.1Very high97Very high82 Ų8236.5 Ų36.557%0.57323%0.225SC*.Hα-helixtrans-61-49.4-178.4171.80000111.7C49 S53 G54 M55C49-S51 PolarHBondContact O-N 2.98Å; S51-S53 VanDerWaalsContact C-N 3.31Å; S51-S53 PolarHBondContact O-N 3.28Å; S51-G54 PolarHBondContact O-N 2.88Å; S51-G54 VanDerWaalsContact O-N 3.09Å; S51-M55 PolarHBondContact O-N 3.46Å
52C97Very high96.9Very high1 Ų140.3 Ų40.31%0.00725%0.25CC..Hα-helixtrans-64.3-35.9178.7-65.80000112.2E31 C32 V48 C49 G54 M55 L56E31-C52 HydrophobicContact CB-CB 4.16Å; E31-C52 HydrophobicContact CG-CB 4.13Å; C32-C52 VanDerWaalsContact SG-SG 3.66Å; V48-C52 HydrophobicContact CB-CB 4.24Å; C49-C52 PolarHBondContact O-N 3.08Å; C52-G54 PolarHBondContact O-N 2.95Å; C52-M55 PolarHBondContact O-N 3.28Å; C52-L56 WeakPolarHBondContact O-CB 3.43Å; C52-L56 VanDerWaalsContact O-CG 3.25Å; C52-L56 WeakPolarHBondContact O-CG 3.24Å; C52-L56 PolarHBondContact O-N 2.87Å
53S97.6Very high96.9Very high5 Ų540.5 Ų40.54%0.03525%0.251CS..Hα-helixtrans-60-32.3174.883.30000113C49 T50 S51 R57C49-S53 PolarHBondContact O-N 3.26Å; T50-S53 PolarHBondContact O-N 3.14Å; T50-S53 PolarHBondContact O-OG 3.35Å; S51-S53 VanDerWaalsContact C-N 3.31Å; S51-S53 PolarHBondContact O-N 3.28Å; S53-R57 VanDerWaalsContact O-CG 3.3Å; S53-R57 WeakPolarHBondContact O-CG 3.48Å; S53-R57 PolarHBondContact O-N 3.35Å
54G96.8Very high97Very high43 Ų4344.6 Ų44.644%0.44326%0.259SS..Hα-helixtrans-69.8-44.3175.400000112.3T50 S51 C52 R57 G58T50-G54 PolarHBondContact O-N 3.22Å; S51-G54 PolarHBondContact O-N 2.88Å; S51-G54 VanDerWaalsContact O-N 3.09Å; C52-G54 PolarHBondContact O-N 2.95Å; G54-R57 PolarHBondContact O-N 3.08Å; G54-G58 PolarHBondContact O-N 3.36Å
55M96.3Very high97.1Very high37 Ų3744.9 Ų44.918%0.18226%0.26CS..Hα-helixtrans-67.6-39.1179.6-67.3179.5-75.500112.3S51 C52 R57 G58 F113 L117S51-M55 PolarHBondContact O-N 3.46Å; C52-M55 PolarHBondContact O-N 3.28Å; M55-R57 VanDerWaalsContact C-N 3.29Å; M55-R57 PolarHBondContact O-N 2.85Å; M55-G58 WeakPolarHBondContact O-CA 3.39Å; M55-G58 PolarHBondContact O-N 3.3Å; M55-F113 HydrophobicContact CE-CD1 3.41Å; M55-F113 VanDerWaalsContact CE-CD1 3.41Å; M55-F113 HydrophobicContact CE-CE1 3.37Å; M55-F113 HydrophobicContact SD-CD1 3.54Å; M55-F113 VanDerWaalsContact SD-CD1 3.54Å; M55-F113 HydrophobicContact SD-CE1 4.09Å; M55-L117 HydrophobicContact CB-CD1 3.75Å
56L97.4Very high97.1Very high0 Ų046.9 Ų46.90%027%0.269CS..Hα-helixtrans-62.3-33.6176.2-70.8172000113E31 V48 C52 G58 L59 H63 V65 L117 Y121E31-L56 HydrophobicContact CG-CD1 4.4Å; V48-L56 HydrophobicContact CG1-CD1 4.02Å; V48-L56 HydrophobicContact CG2-CD1 4.22Å; C52-L56 WeakPolarHBondContact O-CB 3.43Å; C52-L56 VanDerWaalsContact O-CG 3.25Å; C52-L56 WeakPolarHBondContact O-CG 3.24Å; C52-L56 PolarHBondContact O-N 2.87Å; L56-G58 PolarHBondContact O-N 3.42Å; L56-L59 HydrophobicContact CD2-CD1 3.92Å; L56-L59 PolarHBondContact O-N 3.24Å; L56-H63 HydrophobicContact CB-CB 3.99Å; L56-H63 PolarHBondContact O-N 2.97Å; L56-H63 VanDerWaalsContact O-N 3.13Å; L56-V65 HydrophobicContact CB-CG1 4.42Å; L56-V65 HydrophobicContact CD1-CG1 4.42Å; L56-L117 HydrophobicContact CD2-CD1 4.42Å; L56-L117 HydrophobicContact CD2-CD2 4.48Å; L56-Y121 HydrophobicContact CD2-CD2 3.98Å; L56-Y121 HydrophobicContact CD2-CE2 3.58Å
57R97.5Very high97.1Very high132 Ų13247.5 Ų47.550%0.49827%0.273SS..Hα-helixtrans-69-23.5172.4-68.4168.5-172.1-111.40.1112.9S53 G54 M55 L59 P62 V65S53-R57 VanDerWaalsContact O-CG 3.3Å; S53-R57 WeakPolarHBondContact O-CG 3.48Å; S53-R57 PolarHBondContact O-N 3.35Å; G54-R57 PolarHBondContact O-N 3.08Å; M55-R57 VanDerWaalsContact C-N 3.29Å; M55-R57 PolarHBondContact O-N 2.85Å; R57-L59 VanDerWaalsContact C-N 3.32Å; R57-P62 VanDerWaalsContact O-CB 3.29Å; R57-P62 WeakPolarHBondContact O-CB 3.3Å; R57-V65 HydrophobicContact CG-CG2 3.54Å; R57-V65 VanDerWaalsContact CZ-CG2 3.43Å
58G95.8Very high97.1Very high48 Ų4848.2 Ų48.250%0.49528%0.277SS..THydrogen-bonded Turntrans-85.4-0.4179.600000114.5G54 M55 L56G54-G58 PolarHBondContact O-N 3.36Å; M55-G58 WeakPolarHBondContact O-CA 3.39Å; M55-G58 PolarHBondContact O-N 3.3Å; L56-G58 PolarHBondContact O-N 3.42Å
59L96Very high97Very high7 Ų753 Ų534%0.03731%0.31CS..SBendtrans-77.3164.6173.7-61.5179.1000111.5L56 R57 P61 P62 L117 Q118 Y121L56-L59 HydrophobicContact CD2-CD1 3.92Å; L56-L59 PolarHBondContact O-N 3.24Å; R57-L59 VanDerWaalsContact C-N 3.32Å; L59-P61 CarbonylContact C-O 3.39Å; L59-P61 CarbonylContact O-C 3.27Å; L59-P61 VanDerWaalsContact O-C 3.27Å; L59-P62 WeakPolarHBondContact O-CA 3.41Å; L59-P62 VanDerWaalsContact O-N 3.09Å; L59-L117 HydrophobicContact CD1-CB 4.36Å; L59-L117 HydrophobicContact CD2-CB 4.04Å; L59-Q118 HydrophobicContact CD2-CG 3.7Å; L59-Y121 HydrophobicContact CD1-CD2 3.74Å; L59-Y121 HydrophobicContact CD1-CG 4.24Å
60N94.4Very high96.9Very high126 Ų12659.9 Ų59.967%0.67434%0.343SS*.SBendtrans-126.4108.1175.3-171.224.3000111.7E122N60-E122 PolarHBondContact N-OE1 3.46Å; N60-E122 WeakPolarHBondContact O-CG 3.39Å
61P95.7Very high96.8Very high99 Ų9958 Ų5864%0.64333%0.331SS*.SBendcis-72.8151.33.829.9-35.4000113.1L59L59-P61 CarbonylContact C-O 3.39Å; L59-P61 CarbonylContact O-C 3.27Å; L59-P61 VanDerWaalsContact O-C 3.27Å
62P97.1Very high96.8Very high81 Ų8158 Ų5853%0.52633%0.328SS..PPolyproline II helixtrans-69.5136-178.328.5-35.6000111.3R57 L59R57-P62 VanDerWaalsContact O-CB 3.29Å; R57-P62 WeakPolarHBondContact O-CB 3.3Å; L59-P62 WeakPolarHBondContact O-CA 3.41Å; L59-P62 VanDerWaalsContact O-N 3.09Å
63H98Very high96.8Very high18 Ų1858.3 Ų58.38%0.08333%0.329CS..PPolyproline II helixtrans-72.7146.5176.9-75.6-146.8000111.6D41 L56 V65 Y121D41-H63 IonicContact OD1-ND1 3.47Å; D41-H63 IonicContact OD2-CE1 2.64Å; D41-H63 IonicContact OD2-CG 3.7Å; D41-H63 IonicContact OD2-ND1 2.71Å; D41-H63 PolarHBondContact OD2-ND1 2.99Å; L56-H63 HydrophobicContact CB-CB 3.99Å; L56-H63 PolarHBondContact O-N 2.97Å; L56-H63 VanDerWaalsContact O-N 3.13Å; H63-V65 PolarHBondContact O-N 3Å; H63-Y121 AromaticContact CE1-CD1 3.5Å; H63-Y121 AromaticContact CE1-CD2 3.77Å; H63-Y121 AromaticContact CE1-CE1 3.85Å; H63-Y121 AromaticContact CE1-CG 3.47Å; H63-Y121 VanDerWaalsContact CE1-CG 3.47Å; H63-Y121 AromaticContact NE2-CD1 3.97Å; H63-Y121 AromaticContact NE2-CG 3.67Å
64R97.9Very high96.7Very high152 Ų15260.5 Ų60.557%0.57435%0.345SS*.  trans-90103.5178.6-67.4176.268.2-148.90.2108.4I42 T43I42-R64 HydrophobicContact CD1-CB 3.96Å; I42-R64 VanDerWaalsContact CD1-CZ 3.49Å; I42-R64 HydrophobicContact CG1-CB 3.56Å; I42-R64 WeakPolarHBondContact CG1-O 3.42Å; I42-R64 PolarHBondContact N-O 3.17Å; T43-R64 PolarHBondContact OG1-N 2.89Å
65V98.2Very high96.7Very high16 Ų1662.1 Ų62.110%0.09734%0.341CS..EExtended strand (participates in β ladder)trans-111.4138.3179.5-66.30000112T40 D41 L56 R57 H63T40-V65 CarbonylContact O-C 3.59Å; T40-V65 VanDerWaalsContact O-CA 3.26Å; T40-V65 WeakPolarHBondContact O-CA 3.43Å; D41-V65 HydrophobicContact CB-CG1 3.96Å; L56-V65 HydrophobicContact CB-CG1 4.42Å; L56-V65 HydrophobicContact CD1-CG1 4.42Å; R57-V65 HydrophobicContact CG-CG2 3.54Å; R57-V65 VanDerWaalsContact CZ-CG2 3.43Å; H63-V65 PolarHBondContact O-N 3Å
66K98.3Very high96.8Very high42 Ų4267.8 Ų67.818%0.18337%0.367CS..EExtended strand (participates in β ladder)trans-124.7143.1-178.7-70.6-173.5164.6-163.20111.1Y39 T40 I42 T71 F73 E77Y39-K66 CarbonylContact C-O 3.58Å; Y39-K66 VanDerWaalsContact CA-O 3.26Å; Y39-K66 WeakPolarHBondContact CA-O 3.17Å; Y39-K66 WeakPolarHBondContact CD1-O 3.47Å; T40-K66 HydrophobicContact CG2-CB 4.09Å; T40-K66 PolarHBondContact N-O 3.04Å; T40-K66 PolarHBondContact O-N 3.19Å; I42-K66 HydrophobicContact CD1-CD 3.97Å; I42-K66 HydrophobicContact CD1-CG 4.29Å; I42-K66 HydrophobicContact CG2-CD 4.28Å; K66-T71 HydrophobicContact CB-CG2 3.98Å; K66-T71 HydrophobicContact CD-CG2 3.7Å; K66-T71 HydrophobicContact CG-CG2 3.94Å; K66-F73 HydrophobicContact CB-CE1 3.81Å; K66-F73 HydrophobicContact CB-CZ 3.99Å; K66-F73 HydrophobicContact CD-CD1 4.12Å; K66-F73 HydrophobicContact CD-CE1 3.77Å; K66-F73 HydrophobicContact CG-CE1 4.45Å; K66-E77 VanDerWaalsContact CE-OE1 3.3Å; K66-E77 WeakPolarHBondContact CE-OE1 3.41Å; K66-E77 IonicContact NZ-OE1 3.49Å; K66-E77 PolarHBondContact NZ-OE1 3.16Å; K66-E77 IonicContact NZ-OE2 3.54Å; K66-E77 PolarHBondContact NZ-OE2 3.32Å
67S98.3Very high96.8Very high12 Ų1269.1 Ų69.18%0.08437%0.373CS..EExtended strand (participates in β ladder)trans-74.1131.6175.7169.20000109.6S69 M70 T71S67-S69 VanDerWaalsContact C-N 3.28Å; S67-S69 PolarHBondContact O-N 2.77Å; S67-S69 PolarHBondContact OG-N 2.64Å; S67-S69 PolarHBondContact OG-OG 2.82Å; S67-M70 PolarHBondContact OG-N 3.39Å; S67-M70 VanDerWaalsContact OG-N 3.17Å; S67-T71 PolarHBondContact N-OG1 3.36Å; S67-T71 VanDerWaalsContact N-OG1 3.11Å; S67-T71 WeakPolarHBondContact O-CB 3.25Å; S67-T71 PolarHBondContact O-N 3.35Å; S67-T71 PolarHBondContact O-OG1 2.85Å
68I98.1Very high96.8Very high15 Ų1562.8 Ų62.88%0.07735%0.349CS..THydrogen-bonded Turntrans-65.1-35.9179.9-64.8166.8000110.9V17 R18 A21 V37 T38 F47V17-I68 HydrophobicContact CG1-CG1 4.46Å; V17-I68 HydrophobicContact CG1-CG2 4.35Å; R18-I68 HydrophobicContact CB-CG2 4.5Å; R18-I68 HydrophobicContact CG-CG2 3.65Å; A21-I68 HydrophobicContact CB-CD1 3.79Å; V37-I68 HydrophobicContact CG2-CD1 4.41Å; T38-I68 WeakPolarHBondContact O-CG1 3.34Å; T38-I68 PolarHBondContact O-N 3Å; F47-I68 HydrophobicContact CD1-CD1 4.04Å
69S96.1Very high96.9Very high101 Ų10164.7 Ų64.771%0.70635%0.345SS*.THydrogen-bonded Turntrans-92.1-28.2-175.556.90000114.1S67S67-S69 VanDerWaalsContact C-N 3.28Å; S67-S69 PolarHBondContact O-N 2.77Å; S67-S69 PolarHBondContact OG-N 2.64Å; S67-S69 PolarHBondContact OG-OG 2.82Å
70M95.6Very high97Very high161 Ų16167.3 Ų67.379%0.79336%0.356SS*.THydrogen-bonded Turntrans-108.2-11.9-169.9-57.7175.369.200114S67S67-M70 PolarHBondContact OG-N 3.39Å; S67-M70 VanDerWaalsContact OG-N 3.17Å
71T95.9Very high97.2Very high41 Ų4161.4 Ų61.425%0.25232%0.324SS..  trans-103.5143.4-175.4-51.50000111.6S14 K66 S67 F73S14-T71 PolarHBondContact OG-O 3.48Å; K66-T71 HydrophobicContact CB-CG2 3.98Å; K66-T71 HydrophobicContact CD-CG2 3.7Å; K66-T71 HydrophobicContact CG-CG2 3.94Å; S67-T71 PolarHBondContact N-OG1 3.36Å; S67-T71 VanDerWaalsContact N-OG1 3.11Å; S67-T71 WeakPolarHBondContact O-CB 3.25Å; S67-T71 PolarHBondContact O-N 3.35Å; S67-T71 PolarHBondContact O-OG1 2.85Å; T71-F73 WeakPolarHBondContact O-CD2 3.39Å; T71-F73 WeakPolarHBondContact O-CE2 3.45Å
72T94.4Very high97.3Very high82 Ų8260.9 Ų60.950%0.50331%0.313SS..  trans-84.9134168.352.60000109.4Q10Q10-T72 VanDerWaalsContact OE1-CG2 3.29Å
73F97.3Very high97.2Very high6 Ų662.8 Ų62.83%0.02632%0.319CS..  trans-106.7140.5-178.4-67.5-84.4000110.4C13 V17 T40 K66 T71 E77 V78C13-F73 HydrophobicContact CB-CB 4.18Å; C13-F73 WeakPolarHBondContact CB-O 3.41Å; V17-F73 HydrophobicContact CB-CD2 4.18Å; V17-F73 HydrophobicContact CB-CE2 4.17Å; V17-F73 HydrophobicContact CG1-CD2 4.43Å; V17-F73 HydrophobicContact CG1-CE1 4.36Å; V17-F73 HydrophobicContact CG1-CE2 3.99Å; V17-F73 HydrophobicContact CG1-CZ 3.94Å; V17-F73 HydrophobicContact CG2-CB 4.18Å; V17-F73 HydrophobicContact CG2-CD1 4.07Å; V17-F73 HydrophobicContact CG2-CD2 3.81Å; V17-F73 HydrophobicContact CG2-CE1 4.43Å; V17-F73 HydrophobicContact CG2-CE2 4.19Å; V17-F73 HydrophobicContact CG2-CG 3.73Å; V17-F73 HydrophobicContact CG2-CZ 4.49Å; T40-F73 HydrophobicContact CG2-CE1 3.53Å; T40-F73 HydrophobicContact CG2-CZ 3.74Å; K66-F73 HydrophobicContact CB-CE1 3.81Å; K66-F73 HydrophobicContact CB-CZ 3.99Å; K66-F73 HydrophobicContact CD-CD1 4.12Å; K66-F73 HydrophobicContact CD-CE1 3.77Å; K66-F73 HydrophobicContact CG-CE1 4.45Å; T71-F73 WeakPolarHBondContact O-CD2 3.39Å; T71-F73 WeakPolarHBondContact O-CE2 3.45Å; F73-E77 WeakPolarHBondContact CA-OE2 3.41Å; F73-E77 HydrophobicContact CD1-CB 4.4Å; F73-V78 HydrophobicContact CB-CG2 4.07Å
74S96.6Very high97.1Very high52 Ų5265.2 Ų65.236%0.36433%0.33SS..  trans-78.1156.8167.980.30000110.1Q76 E77 V78S74-Q76 PolarHBondContact O-N 3.17Å; S74-E77 PolarHBondContact N-OE2 3.25Å; S74-E77 PolarHBondContact O-N 3.32Å; S74-E77 VanDerWaalsContact O-N 3.1Å; S74-E77 WeakPolarHBondContact OG-CG 3.44Å; S74-E77 PolarHBondContact OG-N 3.31Å; S74-V78 WeakPolarHBondContact O-CG2 3.21Å; S74-V78 PolarHBondContact O-N 3.36Å; S74-V78 VanDerWaalsContact O-N 3.11Å
75Q96.6Very high97Very high76 Ų7658 Ų5836%0.35530%0.304SS..Hα-helixtrans-58.6-37176.9-17854.242.900111.9C13 E77 V78 E79C13-Q75 PolarHBondContact SG-OE1 3.28Å; Q75-E77 PolarHBondContact O-N 3.45Å; Q75-V78 PolarHBondContact O-N 3.32Å; Q75-E79 WeakPolarHBondContact CG-OE1 3.34Å; Q75-E79 PolarHBondContact NE2-OE1 3.33Å; Q75-E79 WeakPolarHBondContact O-CG 3.4Å; Q75-E79 PolarHBondContact O-N 2.85Å
76Q97.6Very high97Very high156 Ų15657.4 Ų57.473%0.72930%0.3SS*.Hα-helixtrans-63.9-39175.7-68177.8-5.500112.6S74 V78 E79 F80S74-Q76 PolarHBondContact O-N 3.17Å; Q76-V78 VanDerWaalsContact C-N 3.34Å; Q76-E79 PolarHBondContact O-N 2.75Å; Q76-F80 WeakPolarHBondContact O-CB 3.37Å; Q76-F80 PolarHBondContact O-N 3.07Å
77E98Very high96.8Very high28 Ų2860.3 Ų60.313%0.13131%0.314CS..Hα-helixtrans-66.9-39176.7-71.6170.1156.900111.3K66 F73 S74 Q75 F80 L81K66-E77 VanDerWaalsContact CE-OE1 3.3Å; K66-E77 WeakPolarHBondContact CE-OE1 3.41Å; K66-E77 IonicContact NZ-OE1 3.49Å; K66-E77 PolarHBondContact NZ-OE1 3.16Å; K66-E77 IonicContact NZ-OE2 3.54Å; K66-E77 PolarHBondContact NZ-OE2 3.32Å; F73-E77 WeakPolarHBondContact CA-OE2 3.41Å; F73-E77 HydrophobicContact CD1-CB 4.4Å; S74-E77 PolarHBondContact N-OE2 3.25Å; S74-E77 PolarHBondContact O-N 3.32Å; S74-E77 VanDerWaalsContact O-N 3.1Å; S74-E77 WeakPolarHBondContact OG-CG 3.44Å; S74-E77 PolarHBondContact OG-N 3.31Å; Q75-E77 PolarHBondContact O-N 3.45Å; E77-F80 PolarHBondContact O-N 2.99Å; E77-L81 VanDerWaalsContact O-CG 3.29Å; E77-L81 WeakPolarHBondContact O-CG 3.23Å; E77-L81 PolarHBondContact O-N 2.85Å
78V98Very high96.6Very high0 Ų061.8 Ų61.80%032%0.323CS..Hα-helixtrans-61.9-49174.7-179.50000110.6C13 K16 V17 F73 S74 Q75 Q76 F80 L81 Q82C13-V78 HydrophobicContact CB-CG2 3.67Å; K16-V78 HydrophobicContact CB-CG1 3.71Å; K16-V78 HydrophobicContact CD-CG1 3.79Å; K16-V78 HydrophobicContact CG-CG1 4.43Å; V17-V78 HydrophobicContact CG2-CG2 3.87Å; F73-V78 HydrophobicContact CB-CG2 4.07Å; S74-V78 WeakPolarHBondContact O-CG2 3.21Å; S74-V78 PolarHBondContact O-N 3.36Å; S74-V78 VanDerWaalsContact O-N 3.11Å; Q75-V78 PolarHBondContact O-N 3.32Å; Q76-V78 VanDerWaalsContact C-N 3.34Å; V78-F80 VanDerWaalsContact C-N 3.32Å; V78-F80 PolarHBondContact O-N 3.05Å; V78-L81 PolarHBondContact O-N 2.94Å; V78-Q82 HydrophobicContact CG1-CG 4.34Å; V78-Q82 VanDerWaalsContact O-CG 3.29Å; V78-Q82 WeakPolarHBondContact O-CG 3.35Å; V78-Q82 PolarHBondContact O-N 2.9Å
79E98.1Very high96.4Very high87 Ų8761.3 Ų61.341%0.40732%0.321SS..Hα-helixtrans-61-41.4178.5-74.6165.6-16100112Q75 Q76 L81 Q82 N83Q75-E79 WeakPolarHBondContact CG-OE1 3.34Å; Q75-E79 PolarHBondContact NE2-OE1 3.33Å; Q75-E79 WeakPolarHBondContact O-CG 3.4Å; Q75-E79 PolarHBondContact O-N 2.85Å; Q76-E79 PolarHBondContact O-N 2.75Å; E79-L81 VanDerWaalsContact C-N 3.34Å; E79-L81 PolarHBondContact O-N 3.14Å; E79-Q82 PolarHBondContact O-N 2.88Å; E79-N83 WeakPolarHBondContact O-CB 3.24Å; E79-N83 VanDerWaalsContact O-CG 3.28Å; E79-N83 PolarHBondContact O-N 3.42Å; E79-N83 PolarHBondContact O-ND2 2.98Å
80F98.1Very high96.2Very high63 Ų6362.5 Ų62.528%0.27631%0.31SS..Hα-helixtrans-58.1-47174.3178.2-107.2000111.3I42 G45 Q76 E77 V78 Q82 N83 H84I42-F80 VanDerWaalsContact O-CE1 3.24Å; I42-F80 WeakPolarHBondContact O-CE1 3.41Å; G45-F80 VanDerWaalsContact CA-CE1 3.42Å; Q76-F80 WeakPolarHBondContact O-CB 3.37Å; Q76-F80 PolarHBondContact O-N 3.07Å; E77-F80 PolarHBondContact O-N 2.99Å; V78-F80 VanDerWaalsContact C-N 3.32Å; V78-F80 PolarHBondContact O-N 3.05Å; F80-Q82 PolarHBondContact O-N 2.87Å; F80-N83 PolarHBondContact O-N 3.42Å; F80-H84 AromaticContact CD2-CE1 3.43Å; F80-H84 VanDerWaalsContact CD2-CE1 3.43Å; F80-H84 WeakPolarHBondContact CD2-CE1 3.18Å; F80-H84 AromaticContact CD2-ND1 3.54Å; F80-H84 AromaticContact CE2-CE1 3.12Å; F80-H84 WeakPolarHBondContact CE2-CE1 3.46Å; F80-H84 AromaticContact CE2-ND1 3.51Å; F80-H84 AromaticContact CE2-NE2 3.52Å; F80-H84 AromaticContact CZ-CE1 3.91Å; F80-H84 AromaticContact CZ-NE2 3.98Å; F80-H84 WeakPolarHBondContact O-CB 3.36Å; F80-H84 PolarHBondContact O-N 3.42Å; F80-H84 PolarHBondContact O-ND1 3.1Å
81L97.9Very high96.1Very high1 Ų161.9 Ų61.91%0.00530%0.299CS..Hα-helixtrans-66.6-34.4177.5-68.7170.9000113.3V17 L20 T40 E77 V78 E79 H84 G85V17-L81 HydrophobicContact CG1-CD1 4.15Å; V17-L81 HydrophobicContact CG2-CD1 4.08Å; L20-L81 HydrophobicContact CD1-CB 4.13Å; T40-L81 HydrophobicContact CG2-CD1 4.11Å; T40-L81 WeakPolarHBondContact OG1-CD2 3.46Å; E77-L81 VanDerWaalsContact O-CG 3.29Å; E77-L81 WeakPolarHBondContact O-CG 3.23Å; E77-L81 PolarHBondContact O-N 2.85Å; V78-L81 PolarHBondContact O-N 2.94Å; E79-L81 VanDerWaalsContact C-N 3.34Å; E79-L81 PolarHBondContact O-N 3.14Å; L81-H84 CarbonylContact O-C 3.49Å; L81-H84 PolarHBondContact O-N 3.02Å; L81-G85 PolarHBondContact O-N 2.88Å
82Q96.9Very high95.9Very high88 Ų8862.1 Ų62.141%0.41130%0.301SS..Hα-helixtrans-66.1-41.8175.4-73.8-180-30.800112.1L20 V78 E79 F80 H84L20-Q82 HydrophobicContact CD1-CG 3.53Å; L20-Q82 HydrophobicContact CD2-CG 3.99Å; L20-Q82 HydrophobicContact CG-CG 4.3Å; V78-Q82 HydrophobicContact CG1-CG 4.34Å; V78-Q82 VanDerWaalsContact O-CG 3.29Å; V78-Q82 WeakPolarHBondContact O-CG 3.35Å; V78-Q82 PolarHBondContact O-N 2.9Å; E79-Q82 PolarHBondContact O-N 2.88Å; F80-Q82 PolarHBondContact O-N 2.87Å; Q82-H84 VanDerWaalsContact C-N 3.25Å; Q82-H84 PolarHBondContact O-N 2.85Å
83N96.6Very high95.7Very high122 Ų12259.7 Ų59.765%0.65228%0.282SS*.Hα-helixtrans-78.3-13.4179.2-65.1-21.7000112.7E79 F80E79-N83 WeakPolarHBondContact O-CB 3.24Å; E79-N83 VanDerWaalsContact O-CG 3.28Å; E79-N83 PolarHBondContact O-N 3.42Å; E79-N83 PolarHBondContact O-ND2 2.98Å; F80-N83 PolarHBondContact O-N 3.42Å
84H95.6Very high95.3Very high68 Ų6861.2 Ų61.232%0.31529%0.29SS..  trans-110.3-120.3175-66.471.5000110G45 F80 L81 Q82 V88G45-H84 WeakPolarHBondContact O-CB 3.26Å; F80-H84 AromaticContact CD2-CE1 3.43Å; F80-H84 VanDerWaalsContact CD2-CE1 3.43Å; F80-H84 WeakPolarHBondContact CD2-CE1 3.18Å; F80-H84 AromaticContact CD2-ND1 3.54Å; F80-H84 AromaticContact CE2-CE1 3.12Å; F80-H84 WeakPolarHBondContact CE2-CE1 3.46Å; F80-H84 AromaticContact CE2-ND1 3.51Å; F80-H84 AromaticContact CE2-NE2 3.52Å; F80-H84 AromaticContact CZ-CE1 3.91Å; F80-H84 AromaticContact CZ-NE2 3.98Å; F80-H84 WeakPolarHBondContact O-CB 3.36Å; F80-H84 PolarHBondContact O-N 3.42Å; F80-H84 PolarHBondContact O-ND1 3.1Å; L81-H84 CarbonylContact O-C 3.49Å; L81-H84 PolarHBondContact O-N 3.02Å; Q82-H84 VanDerWaalsContact C-N 3.25Å; Q82-H84 PolarHBondContact O-N 2.85Å; H84-V88 WeakPolarHBondContact O-CG2 3.48Å
85G95.6Very high94.8Very high2 Ų261.3 Ų61.32%0.02129%0.291CS..SBendtrans90172.1-170.100000112.4G45 L81 E87 V88 G89G45-G85 CarbonylContact O-C 3.41Å; G45-G85 VanDerWaalsContact O-CA 3.24Å; G45-G85 WeakPolarHBondContact O-CA 3.13Å; G45-G85 PolarHBondContact O-N 2.81Å; L81-G85 PolarHBondContact O-N 2.88Å; G85-E87 PolarHBondContact O-N 3.11Å; G85-V88 PolarHBondContact O-N 2.91Å; G85-G89 PolarHBondContact O-N 3.39Å
86N97.1Very high94.2Very high3 Ų362.3 Ų62.32%0.01630%0.302CS..Hα-helixtrans-66.3-27.3-170.9-69.41.7000112.4V25 N26 H28 F30 S46 F47 R90V25-N86 HydrophobicContact CG2-CB 4.1Å; N26-N86 WeakPolarHBondContact OD1-CB 2.74Å; N26-N86 PolarHBondContact OD1-N 2.85Å; H28-N86 PolarHBondContact O-ND2 2.99Å; F30-N86 HydrophobicContact CD2-CB 4.01Å; S46-N86 WeakPolarHBondContact CA-OD1 3.39Å; S46-N86 WeakPolarHBondContact CB-OD1 3.17Å; F47-N86 PolarHBondContact N-OD1 3.21Å; F47-N86 PolarHBondContact O-ND2 2.82Å; F47-N86 VanDerWaalsContact O-ND2 3.14Å; N86-R90 WeakPolarHBondContact O-CB 3.5Å; N86-R90 PolarHBondContact O-N 3.25Å
87E95.1Very high93.6Very high102 Ų10257.2 Ų57.248%0.47728%0.277SS..Hα-helixtrans-67.3-49.6177.2-159.7176.916500111.8V25 G85 G89 R90 R91V25-E87 HydrophobicContact CG2-CB 3.73Å; V25-E87 HydrophobicContact CG2-CG 4.41Å; G85-E87 PolarHBondContact O-N 3.11Å; E87-G89 VanDerWaalsContact C-N 3.34Å; E87-R90 PolarHBondContact O-N 3.18Å; E87-R91 PolarHBondContact O-N 2.81Å; E87-R91 IonicContact OE1-CZ 3.53Å; E87-R91 IonicContact OE1-NH1 3.87Å; E87-R91 IonicContact OE1-NH2 2.65Å; E87-R91 PolarHBondContact OE1-NH2 3.47Å
88V94.6Very high92.7Very high44 Ų4459.3 Ų59.327%0.26729%0.289SS..Hα-helixtrans-64.9-43.2174.4178.80000109.8H84 G85 R90 R91 T92H84-V88 WeakPolarHBondContact O-CG2 3.48Å; G85-V88 PolarHBondContact O-N 2.91Å; V88-R90 VanDerWaalsContact C-N 3.27Å; V88-R90 PolarHBondContact O-N 2.92Å; V88-R91 PolarHBondContact O-N 2.71Å; V88-R91 VanDerWaalsContact O-N 3.08Å; V88-T92 PolarHBondContact O-N 2.9Å; V88-T92 PolarHBondContact O-OG1 3.04Å; V88-T92 VanDerWaalsContact O-OG1 3.14Å
89G93.7Very high91.7Very high4 Ų463 Ų634%0.04131%0.313CS..Hα-helixtrans-52.9-44.2175.500000112.3F30 G85 E87 T92 W93F30-G89 WeakPolarHBondContact CZ-O 3.4Å; G85-G89 PolarHBondContact O-N 3.39Å; E87-G89 VanDerWaalsContact C-N 3.34Å; G89-T92 PolarHBondContact O-N 3.29Å; G89-W93 WeakPolarHBondContact O-CB 3.4Å; G89-W93 PolarHBondContact O-N 2.91Å
90R92.3Very high90.5Very high127 Ų12768.1 Ų68.148%0.47933%0.334SS..Hα-helixtrans-62.5-45.1177.7-169.9-179.6-62.1171.30.1111.7F30 N86 E87 V88 T92 L94F30-R90 HydrophobicContact CE2-CB 4.15Å; N86-R90 WeakPolarHBondContact O-CB 3.5Å; N86-R90 PolarHBondContact O-N 3.25Å; E87-R90 PolarHBondContact O-N 3.18Å; V88-R90 VanDerWaalsContact C-N 3.27Å; V88-R90 PolarHBondContact O-N 2.92Å; R90-T92 PolarHBondContact O-N 2.87Å; R90-L94 HydrophobicContact CG-CB 4.42Å; R90-L94 HydrophobicContact CG-CD1 4.34Å; R90-L94 CarbonylContact O-C 3.51Å; R90-L94 WeakPolarHBondContact O-CA 3.08Å; R90-L94 WeakPolarHBondContact O-CB 3.26Å; R90-L94 PolarHBondContact O-N 3.03Å
91R91.9Very high89.3Confident147 Ų14768.9 Ų68.956%0.55535%0.352SS*.Hα-helixtrans-66.3-24.2178.1-64.6-178.6-171.6114.52.3113.4E87 V88 C95E87-R91 PolarHBondContact O-N 2.81Å; E87-R91 IonicContact OE1-CZ 3.53Å; E87-R91 IonicContact OE1-NH1 3.87Å; E87-R91 IonicContact OE1-NH2 2.65Å; E87-R91 PolarHBondContact OE1-NH2 3.47Å; V88-R91 PolarHBondContact O-N 2.71Å; V88-R91 VanDerWaalsContact O-N 3.08Å; R91-C95 WeakPolarHBondContact O-CB 3.46Å
92T91.8Very high88.1Confident46 Ų4671.3 Ų71.328%0.28237%0.365SS..Hα-helixtrans-93.6-45.8-178.1-59.10000112.4V88 G89 R90 H127 F128V88-T92 PolarHBondContact O-N 2.9Å; V88-T92 PolarHBondContact O-OG1 3.04Å; V88-T92 VanDerWaalsContact O-OG1 3.14Å; G89-T92 PolarHBondContact O-N 3.29Å; R90-T92 PolarHBondContact O-N 2.87Å; T92-H127 CarbonylContact O-C 3.57Å; T92-H127 WeakPolarHBondContact O-CA 3.4Å; T92-F128 PolarHBondContact O-N 2.98Å
93W91.6Very high86.7Confident32 Ų3269 Ų6912%0.12136%0.364CS..Hα-helixtrans-97.5-14-171-67.699.1000114.3F30 V44 G89 K120 Y121 K124 W126 H127F30-W93 HydrophobicContact CZ-CB 4.37Å; V44-W93 HydrophobicContact CB-CZ2 4.48Å; V44-W93 HydrophobicContact CG1-CZ2 3.71Å; G89-W93 WeakPolarHBondContact O-CB 3.4Å; G89-W93 PolarHBondContact O-N 2.91Å; W93-K120 HydrophobicContact CB-CG 4.45Å; W93-Y121 AromaticContact CD2-CD1 3.84Å; W93-Y121 HydrophobicContact CD2-CD1 3.84Å; W93-Y121 AromaticContact CD2-CE1 3.57Å; W93-Y121 HydrophobicContact CD2-CE1 3.57Å; W93-Y121 AromaticContact CE2-CE1 3.9Å; W93-Y121 AromaticContact CE3-CD1 3.49Å; W93-Y121 HydrophobicContact CE3-CD1 3.49Å; W93-Y121 VanDerWaalsContact CE3-CD1 3.49Å; W93-Y121 AromaticContact CE3-CE1 3.71Å; W93-Y121 HydrophobicContact CE3-CE1 3.71Å; W93-Y121 AromaticContact CG-CE1 3.97Å; W93-Y121 HydrophobicContact CG-CE1 3.97Å; W93-Y121 AromaticContact CH2-CD1 3.9Å; W93-Y121 HydrophobicContact CH2-CD1 3.9Å; W93-Y121 HydrophobicContact CH2-CE1 4.47Å; W93-Y121 HydrophobicContact CZ2-CD1 4.19Å; W93-Y121 HydrophobicContact CZ2-CE1 4.35Å; W93-Y121 AromaticContact CZ3-CD1 3.54Å; W93-Y121 HydrophobicContact CZ3-CD1 3.54Å; W93-Y121 HydrophobicContact CZ3-CE1 4.18Å; W93-K124 HydrophobicContact CZ3-CG 4.26Å; W93-W126 CarbonylContact C-O 3.51Å; W93-W126 CarbonylContact O-C 3.56Å; W93-H127 AromaticContact CD2-CD2 3.64Å; W93-H127 AromaticContact CE2-CD2 3.81Å; W93-H127 HydrophobicContact CE3-CB 4.12Å; W93-H127 AromaticContact CE3-CD2 3.41Å; W93-H127 VanDerWaalsContact CE3-CD2 3.41Å; W93-H127 AromaticContact CH2-CD2 3.55Å; W93-H127 AromaticContact CZ2-CD2 3.78Å; W93-H127 HydrophobicContact CZ3-CB 4.19Å; W93-H127 AromaticContact CZ3-CD2 3.35Å; W93-H127 WeakPolarHBondContact CZ3-CD2 3.44Å
94L88.4Confident85.2Confident37 Ų3768 Ų6819%0.19437%0.366CS..SBendtrans-130.529.7-178.8-59.8173.2000110.8R90 V96 F97 F116 K120R90-L94 HydrophobicContact CG-CB 4.42Å; R90-L94 HydrophobicContact CG-CD1 4.34Å; R90-L94 CarbonylContact O-C 3.51Å; R90-L94 WeakPolarHBondContact O-CA 3.08Å; R90-L94 WeakPolarHBondContact O-CB 3.26Å; R90-L94 PolarHBondContact O-N 3.03Å; L94-V96 VanDerWaalsContact C-N 3.29Å; L94-V96 PolarHBondContact O-N 3.14Å; L94-F97 HydrophobicContact CB-CB 3.92Å; L94-F97 HydrophobicContact CD2-CB 4Å; L94-F97 HydrophobicContact CD2-CD1 4.44Å; L94-F97 HydrophobicContact CD2-CD2 4.44Å; L94-F97 HydrophobicContact CD2-CG 4.04Å; L94-F97 PolarHBondContact O-N 2.98Å; L94-F116 HydrophobicContact CD2-CZ 4.33Å; L94-K120 HydrophobicContact CD2-CD 4.21Å
95C85.8Confident83.9Confident55 Ų5565.9 Ų65.937%0.37236%0.358SS..THydrogen-bonded Turntrans-66.4-30.8-170.969.40000113.7R91 W126 F128R91-C95 WeakPolarHBondContact O-CB 3.46Å; C95-W126 PolarHBondContact N-O 2.9Å; C95-W126 PolarHBondContact SG-O 3.12Å; C95-F128 HydrophobicContact CB-CB 4.49Å
96V84.5Confident82.7Confident97 Ų9769.4 Ų69.459%0.58838%0.377SS*.THydrogen-bonded Turntrans-117.715.1178.5-67.40000111.8L94 D98 W126L94-V96 VanDerWaalsContact C-N 3.29Å; L94-V96 PolarHBondContact O-N 3.14Å; V96-D98 PolarHBondContact O-N 3.21Å; V96-W126 HydrophobicContact CG2-CB 4.03Å
97F83.8Confident81.6Confident49 Ų4973 Ų7322%0.21540%0.396CS..  trans-74.3119.9179177.9-106.3000109.7L94 P99 D102 F116 W126L94-F97 HydrophobicContact CB-CB 3.92Å; L94-F97 HydrophobicContact CD2-CB 4Å; L94-F97 HydrophobicContact CD2-CD1 4.44Å; L94-F97 HydrophobicContact CD2-CD2 4.44Å; L94-F97 HydrophobicContact CD2-CG 4.04Å; L94-F97 PolarHBondContact O-N 2.98Å; F97-P99 HydrophobicContact CD1-CG 4.29Å; F97-P99 HydrophobicContact CE1-CB 4.41Å; F97-P99 HydrophobicContact CE1-CG 3.89Å; F97-D102 HydrophobicContact CD2-CB 3.94Å; F97-D102 HydrophobicContact CE2-CB 3.69Å; F97-F116 AromaticContact CE2-CE2 3.94Å; F97-F116 HydrophobicContact CE2-CE2 3.94Å; F97-F116 HydrophobicContact CZ-CE2 4.37Å; F97-W126 HydrophobicContact CB-CB 4.3Å; F97-W126 HydrophobicContact CB-CG 4.06Å; F97-W126 AromaticContact CD2-CD2 3.92Å; F97-W126 HydrophobicContact CD2-CD2 3.92Å; F97-W126 AromaticContact CD2-CE2 3.61Å; F97-W126 HydrophobicContact CD2-CE3 4.47Å; F97-W126 HydrophobicContact CD2-CG 4.24Å; F97-W126 HydrophobicContact CD2-CH2 4.43Å; F97-W126 AromaticContact CD2-CZ2 3.87Å; F97-W126 HydrophobicContact CD2-CZ2 3.87Å; F97-W126 AromaticContact CD2-NE1 3.77Å; F97-W126 HydrophobicContact CE2-CH2 4.41Å; F97-W126 HydrophobicContact CE2-CZ2 4.02Å
98D79.3Confident80.8Confident71 Ų7177.3 Ų77.338%0.3841%0.413SS..  trans-111.3112.3172.4-178.70.2000109.9V96 K100 A101 D102V96-D98 PolarHBondContact O-N 3.21Å; D98-K100 PolarHBondContact O-N 2.52Å; D98-K100 WeakPolarHBondContact OD1-CB 3.35Å; D98-K100 PolarHBondContact OD1-N 2.9Å; D98-A101 HydrophobicContact CB-CB 4.04Å; D98-A101 PolarHBondContact O-N 3.4Å; D98-A101 VanDerWaalsContact O-N 3.11Å; D98-D102 PolarHBondContact N-OD2 3.16Å; D98-D102 WeakPolarHBondContact O-CB 3.47Å; D98-D102 PolarHBondContact O-N 3.17Å
99P77.9Confident80.4Confident77 Ų7777.6 Ų77.650%0.541%0.413SS..THydrogen-bonded Turntrans-53.7-25.2177-25.132.9000114.6F97F97-P99 HydrophobicContact CD1-CG 4.29Å; F97-P99 HydrophobicContact CE1-CB 4.41Å; F97-P99 HydrophobicContact CE1-CG 3.89Å
100K71.8Confident80.2Confident195 Ų19581.9 Ų81.985%0.84844%0.44SS*.THydrogen-bonded Turntrans-82.7-37.6179.5-62.9-177.6-179.3179.80112.9D98D98-K100 PolarHBondContact O-N 2.52Å; D98-K100 WeakPolarHBondContact OD1-CB 3.35Å; D98-K100 PolarHBondContact OD1-N 2.9Å
101A73.8Confident80Confident80 Ų8080.8 Ų80.866%0.66144%0.44SS*.THydrogen-bonded Turntrans-90.9-37.1-176.600000112.7D98D98-A101 HydrophobicContact CB-CB 4.04Å; D98-A101 PolarHBondContact O-N 3.4Å; D98-A101 VanDerWaalsContact O-N 3.11Å
102D73Confident79.9Confident52 Ų5279 Ų7928%0.27844%0.437SS..SBendtrans-91.1-12.8-175.3-72.2-68.4000113.7F97 D98 K125 W126F97-D102 HydrophobicContact CD2-CB 3.94Å; F97-D102 HydrophobicContact CE2-CB 3.69Å; D98-D102 PolarHBondContact N-OD2 3.16Å; D98-D102 WeakPolarHBondContact O-CB 3.47Å; D98-D102 PolarHBondContact O-N 3.17Å; D102-K125 WeakPolarHBondContact OD1-CE 3.26Å; D102-K125 IonicContact OD1-NZ 2.68Å; D102-K125 PolarHBondContact OD1-NZ 3.37Å; D102-W126 HydrophobicContact CB-CZ2 3.93Å; D102-W126 PolarHBondContact OD1-NE1 3.34Å; D102-W126 PolarHBondContact OD2-NE1 2.92Å
103G65.8Low79.9Confident38 Ų3877.1 Ų77.139%0.39243%0.425SS..  trans74.6135.2-172.800000112
104C65.2Low79.9Confident101 Ų10179.4 Ų79.468%0.68244%0.435SS*.  trans-70.9125170.1-166.70000108.4D106C104-D106 PolarHBondContact O-N 3.47Å
105P68.7Low80.1Confident24 Ų2482 Ų8216%0.15645%0.447CS..  trans-60.4134176.825.7-33.9000109.3L107 F113 F116P105-L107 HydrophobicContact CG-CD2 4.23Å; P105-L107 PolarHBondContact O-N 2.85Å; P105-F113 HydrophobicContact CB-CD2 4.42Å; P105-F116 HydrophobicContact CB-CB 3.89Å; P105-F116 HydrophobicContact CB-CD1 4.31Å; P105-F116 HydrophobicContact CB-CD2 3.89Å; P105-F116 HydrophobicContact CB-CG 3.76Å; P105-F116 HydrophobicContact CG-CB 4.49Å; P105-F116 HydrophobicContact CG-CD1 4.03Å; P105-F116 HydrophobicContact CG-CD2 3.76Å; P105-F116 HydrophobicContact CG-CE1 4.18Å; P105-F116 HydrophobicContact CG-CE2 3.92Å; P105-F116 HydrophobicContact CG-CG 3.82Å; P105-F116 HydrophobicContact CG-CZ 4.13Å
106D70.4Confident80.4Confident76 Ų7680.5 Ų80.541%0.40643%0.434SS..  trans-69.199172-172.1-2.2000108.7C104 K108 D109C104-D106 PolarHBondContact O-N 3.47Å; D106-K108 PolarHBondContact O-N 2.68Å; D106-K108 VanDerWaalsContact OD1-CB 3.29Å; D106-K108 WeakPolarHBondContact OD1-CB 3.32Å; D106-K108 PolarHBondContact OD1-N 3Å; D106-D109 PolarHBondContact O-N 3.42Å; D106-D109 VanDerWaalsContact O-N 3.16Å
107L73.6Confident80.9Confident80 Ų8075.9 Ų75.942%0.41941%0.406SS..THydrogen-bonded Turntrans-64.1-9.7-180-58.1-179.6000112.7C32 P105 F113C32-L107 HydrophobicContact CB-CD1 4.31Å; C32-L107 HydrophobicContact CB-CD2 4.42Å; P105-L107 HydrophobicContact CG-CD2 4.23Å; P105-L107 PolarHBondContact O-N 2.85Å; L107-F113 HydrophobicContact CD2-CD2 3.47Å; L107-F113 VanDerWaalsContact CD2-CD2 3.47Å; L107-F113 HydrophobicContact CD2-CE2 3.23Å; L107-F113 HydrophobicContact CD2-CG 4.46Å; L107-F113 HydrophobicContact CD2-CZ 4.05Å
108K78.3Confident81.4Confident191 Ų19176.1 Ų76.183%0.8341%0.407SS*.THydrogen-bonded Turntrans-86.5-22177.5-58.6-177.6179.8-178.30113D106 P110D106-K108 PolarHBondContact O-N 2.68Å; D106-K108 VanDerWaalsContact OD1-CB 3.29Å; D106-K108 WeakPolarHBondContact OD1-CB 3.32Å; D106-K108 PolarHBondContact OD1-N 3Å; K108-P110 WeakPolarHBondContact O-CD 3.38Å
109D87.9Confident82Confident51 Ų5174.4 Ų74.427%0.27340%0.398SS..  trans-99.2106.9178.4-176.1-13000109.8D106 Q111 K112 F113D106-D109 PolarHBondContact O-N 3.42Å; D106-D109 VanDerWaalsContact O-N 3.16Å; D109-Q111 PolarHBondContact O-N 3.11Å; D109-Q111 WeakPolarHBondContact OD1-CB 3.47Å; D109-Q111 PolarHBondContact OD1-N 2.93Å; D109-K112 HydrophobicContact CB-CB 4.17Å; D109-K112 HydrophobicContact CB-CD 4.21Å; D109-K112 HydrophobicContact CB-CG 4.31Å; D109-K112 PolarHBondContact O-N 2.97Å; D109-K112 WeakPolarHBondContact OD2-CD 3.47Å; D109-K112 WeakPolarHBondContact OD2-CE 3.27Å; D109-K112 WeakPolarHBondContact OD2-CG 3.25Å; D109-F113 WeakPolarHBondContact O-CB 3.37Å; D109-F113 PolarHBondContact O-N 3.38Å
110P87.8Confident82.8Confident94 Ų9470.8 Ų70.861%0.6138%0.375SS*.Hα-helixtrans-59.1-29.7-178.5-2334.2000113.5K108 K114K108-P110 WeakPolarHBondContact O-CD 3.38Å; P110-K114 WeakPolarHBondContact O-CB 3.43Å; P110-K114 PolarHBondContact O-N 3.39Å
111Q89.8Confident83.9Confident104 Ų10462 Ų6249%0.48634%0.336SS..Hα-helixtrans-73.9-49.9-177.5-178.457.733.500110.8D109 F113 K114 E115D109-Q111 PolarHBondContact O-N 3.11Å; D109-Q111 WeakPolarHBondContact OD1-CB 3.47Å; D109-Q111 PolarHBondContact OD1-N 2.93Å; Q111-F113 VanDerWaalsContact C-N 3.27Å; Q111-F113 PolarHBondContact O-N 2.91Å; Q111-K114 WeakPolarHBondContact O-CB 3.3Å; Q111-K114 PolarHBondContact O-N 3.39Å; Q111-E115 PolarHBondContact NE2-OE1 3.34Å; Q111-E115 VanDerWaalsContact NE2-OE1 3.09Å; Q111-E115 PolarHBondContact O-N 3.18Å
112K89.6Confident84.8Confident110 Ų11061.5 Ų61.548%0.47832%0.32SS..Hα-helixtrans-62.1-37.3174.4-70.7180-175.4174.50112.1D109 E115 F116D109-K112 HydrophobicContact CB-CB 4.17Å; D109-K112 HydrophobicContact CB-CD 4.21Å; D109-K112 HydrophobicContact CB-CG 4.31Å; D109-K112 PolarHBondContact O-N 2.97Å; D109-K112 WeakPolarHBondContact OD2-CD 3.47Å; D109-K112 WeakPolarHBondContact OD2-CE 3.27Å; D109-K112 WeakPolarHBondContact OD2-CG 3.25Å; K112-E115 PolarHBondContact O-N 2.91Å; K112-F116 PolarHBondContact O-N 3.49Å
113F90.8Very high85.7Confident6 Ų666 Ų663%0.02634%0.337CS..Hα-helixtrans-66.9-38.5176.7-169.9-120.8000111.9E31 C32 M55 P105 L107 D109 Q111 F116 L117E31-F113 HydrophobicContact CB-CE1 4.35Å; E31-F113 HydrophobicContact CB-CE2 4.5Å; E31-F113 HydrophobicContact CB-CZ 3.61Å; C32-F113 HydrophobicContact CB-CZ 4.21Å; M55-F113 HydrophobicContact CE-CD1 3.41Å; M55-F113 VanDerWaalsContact CE-CD1 3.41Å; M55-F113 HydrophobicContact CE-CE1 3.37Å; M55-F113 HydrophobicContact SD-CD1 3.54Å; M55-F113 VanDerWaalsContact SD-CD1 3.54Å; M55-F113 HydrophobicContact SD-CE1 4.09Å; P105-F113 HydrophobicContact CB-CD2 4.42Å; L107-F113 HydrophobicContact CD2-CD2 3.47Å; L107-F113 VanDerWaalsContact CD2-CD2 3.47Å; L107-F113 HydrophobicContact CD2-CE2 3.23Å; L107-F113 HydrophobicContact CD2-CG 4.46Å; L107-F113 HydrophobicContact CD2-CZ 4.05Å; D109-F113 WeakPolarHBondContact O-CB 3.37Å; D109-F113 PolarHBondContact O-N 3.38Å; Q111-F113 VanDerWaalsContact C-N 3.27Å; Q111-F113 PolarHBondContact O-N 2.91Å; F113-F116 HydrophobicContact CD2-CD1 4.33Å; F113-F116 HydrophobicContact CE2-CD1 4.22Å; F113-F116 WeakPolarHBondContact O-CB 3.45Å; F113-F116 PolarHBondContact O-N 2.91Å; F113-L117 HydrophobicContact CD1-CD1 4.32Å; F113-L117 HydrophobicContact CE1-CD1 4.1Å; F113-L117 HydrophobicContact CE1-CG 4.48Å; F113-L117 HydrophobicContact CZ-CD2 4.41Å; F113-L117 WeakPolarHBondContact O-CG 3.23Å; F113-L117 PolarHBondContact O-N 3.2Å
114K91.6Very high87Confident80 Ų8069.8 Ų69.835%0.34834%0.343SS..Hα-helixtrans-60.4-45.9171.9-175.7-178.2178-1760111.7P110 Q111 F116 L117 Q118P110-K114 WeakPolarHBondContact O-CB 3.43Å; P110-K114 PolarHBondContact O-N 3.39Å; Q111-K114 WeakPolarHBondContact O-CB 3.3Å; Q111-K114 PolarHBondContact O-N 3.39Å; K114-F116 VanDerWaalsContact C-N 3.31Å; K114-F116 PolarHBondContact O-N 3.49Å; K114-L117 PolarHBondContact O-N 2.9Å; K114-L117 VanDerWaalsContact O-N 3.12Å; K114-Q118 WeakPolarHBondContact O-CG 3.29Å; K114-Q118 PolarHBondContact O-N 3.42Å
115E92.8Very high88.1Confident92 Ų9268.7 Ų68.743%0.4333%0.326SS..Hα-helixtrans-59.5-42.2176.7-72.1166.2-162.100111.8Q111 K112 L117 Q118 D119Q111-E115 PolarHBondContact NE2-OE1 3.34Å; Q111-E115 VanDerWaalsContact NE2-OE1 3.09Å; Q111-E115 PolarHBondContact O-N 3.18Å; K112-E115 PolarHBondContact O-N 2.91Å; E115-L117 VanDerWaalsContact C-N 3.34Å; E115-L117 PolarHBondContact O-N 3.12Å; E115-Q118 WeakPolarHBondContact O-CB 3.18Å; E115-Q118 PolarHBondContact O-N 3.26Å; E115-D119 PolarHBondContact O-N 3.09Å
116F92.7Very high89.1Confident23 Ų2368 Ų6810%0.10132%0.321CS..Hα-helixtrans-58.6-43.3173.1172.7-96000112.5L94 F97 P105 K112 F113 K114 Q118 D119 K120 W126L94-F116 HydrophobicContact CD2-CZ 4.33Å; F97-F116 AromaticContact CE2-CE2 3.94Å; F97-F116 HydrophobicContact CE2-CE2 3.94Å; F97-F116 HydrophobicContact CZ-CE2 4.37Å; P105-F116 HydrophobicContact CB-CB 3.89Å; P105-F116 HydrophobicContact CB-CD1 4.31Å; P105-F116 HydrophobicContact CB-CD2 3.89Å; P105-F116 HydrophobicContact CB-CG 3.76Å; P105-F116 HydrophobicContact CG-CB 4.49Å; P105-F116 HydrophobicContact CG-CD1 4.03Å; P105-F116 HydrophobicContact CG-CD2 3.76Å; P105-F116 HydrophobicContact CG-CE1 4.18Å; P105-F116 HydrophobicContact CG-CE2 3.92Å; P105-F116 HydrophobicContact CG-CG 3.82Å; P105-F116 HydrophobicContact CG-CZ 4.13Å; K112-F116 PolarHBondContact O-N 3.49Å; F113-F116 HydrophobicContact CD2-CD1 4.33Å; F113-F116 HydrophobicContact CE2-CD1 4.22Å; F113-F116 WeakPolarHBondContact O-CB 3.45Å; F113-F116 PolarHBondContact O-N 2.91Å; K114-F116 VanDerWaalsContact C-N 3.31Å; K114-F116 PolarHBondContact O-N 3.49Å; F116-Q118 VanDerWaalsContact C-N 3.34Å; F116-Q118 PolarHBondContact O-N 2.97Å; F116-D119 PolarHBondContact O-N 3.26Å; F116-K120 HydrophobicContact CE1-CD 4.09Å; F116-K120 HydrophobicContact CZ-CD 4.36Å; F116-K120 WeakPolarHBondContact O-CB 3.43Å; F116-K120 PolarHBondContact O-N 3.28Å; F116-W126 AromaticContact CD2-CH2 3.73Å; F116-W126 HydrophobicContact CD2-CH2 3.73Å; F116-W126 AromaticContact CD2-CZ3 3.92Å; F116-W126 HydrophobicContact CD2-CZ3 3.92Å; F116-W126 HydrophobicContact CE2-CE3 4.49Å; F116-W126 AromaticContact CE2-CH2 3.59Å; F116-W126 HydrophobicContact CE2-CH2 3.59Å; F116-W126 AromaticContact CE2-CZ3 3.59Å; F116-W126 HydrophobicContact CE2-CZ3 3.59Å; F116-W126 HydrophobicContact CZ-CZ3 4.27Å
117L94.3Very high89.9Confident0 Ų066.5 Ų66.50%031%0.311CS..Hα-helixtrans-65.6-36.4177.1-65.7179.1000112.1E31 M55 L56 L59 F113 K114 E115 K120 Y121E31-L117 HydrophobicContact CB-CD2 4.21Å; E31-L117 HydrophobicContact CG-CD2 3.99Å; E31-L117 WeakPolarHBondContact OE2-CD2 3.16Å; M55-L117 HydrophobicContact CB-CD1 3.75Å; L56-L117 HydrophobicContact CD2-CD1 4.42Å; L56-L117 HydrophobicContact CD2-CD2 4.48Å; L59-L117 HydrophobicContact CD1-CB 4.36Å; L59-L117 HydrophobicContact CD2-CB 4.04Å; F113-L117 HydrophobicContact CD1-CD1 4.32Å; F113-L117 HydrophobicContact CE1-CD1 4.1Å; F113-L117 HydrophobicContact CE1-CG 4.48Å; F113-L117 HydrophobicContact CZ-CD2 4.41Å; F113-L117 WeakPolarHBondContact O-CG 3.23Å; F113-L117 PolarHBondContact O-N 3.2Å; K114-L117 PolarHBondContact O-N 2.9Å; K114-L117 VanDerWaalsContact O-N 3.12Å; E115-L117 VanDerWaalsContact C-N 3.34Å; E115-L117 PolarHBondContact O-N 3.12Å; L117-K120 PolarHBondContact O-N 3.19Å; L117-Y121 HydrophobicContact CB-CD2 4.48Å; L117-Y121 HydrophobicContact CD2-CD2 4.42Å; L117-Y121 HydrophobicContact CD2-CE2 4.01Å; L117-Y121 WeakPolarHBondContact O-CB 3.39Å; L117-Y121 WeakPolarHBondContact O-CD2 3.37Å; L117-Y121 PolarHBondContact O-N 3.02Å
118Q94.4Very high90.1Very high54 Ų5468 Ų6825%0.25232%0.315SS..Hα-helixtrans-65.5-44.5173.8-67.4-178.2-4800111.5L59 K114 E115 F116 K120 E122 K123L59-Q118 HydrophobicContact CD2-CG 3.7Å; K114-Q118 WeakPolarHBondContact O-CG 3.29Å; K114-Q118 PolarHBondContact O-N 3.42Å; E115-Q118 WeakPolarHBondContact O-CB 3.18Å; E115-Q118 PolarHBondContact O-N 3.26Å; F116-Q118 VanDerWaalsContact C-N 3.34Å; F116-Q118 PolarHBondContact O-N 2.97Å; Q118-K120 VanDerWaalsContact C-N 3.29Å; Q118-K120 PolarHBondContact O-N 2.95Å; Q118-E122 HydrophobicContact CB-CG 4.43Å; Q118-E122 WeakPolarHBondContact O-CA 3.45Å; Q118-E122 VanDerWaalsContact O-CB 3.27Å; Q118-E122 WeakPolarHBondContact O-CB 3.29Å; Q118-E122 PolarHBondContact O-N 2.86Å; Q118-K123 PolarHBondContact O-N 3.44Å
119D92.9Very high89.6Confident35 Ų3561.4 Ų61.419%0.18729%0.293CS..Hα-helixtrans-59.6-42.1174.8-81.97.6000111.6E115 F116 K123 K124 K125 W126E115-D119 PolarHBondContact O-N 3.09Å; F116-D119 PolarHBondContact O-N 3.26Å; D119-K123 VanDerWaalsContact OD1-CD 3.24Å; D119-K123 WeakPolarHBondContact OD1-CD 3.24Å; D119-K123 VanDerWaalsContact OD1-CE 3.23Å; D119-K123 WeakPolarHBondContact OD1-CE 3.5Å; D119-K123 IonicContact OD1-NZ 2.67Å; D119-K123 PolarHBondContact OD1-NZ 3.38Å; D119-K124 PolarHBondContact O-N 2.96Å; D119-K125 HydrophobicContact CB-CB 4.44Å; D119-K125 HydrophobicContact CB-CD 4.27Å; D119-K125 VanDerWaalsContact O-CB 3.26Å; D119-K125 WeakPolarHBondContact O-CB 3.43Å; D119-K125 PolarHBondContact O-N 3.4Å; D119-W126 HydrophobicContact CB-CH2 4.14Å; D119-W126 HydrophobicContact CB-CZ3 4.01Å
120K93.3Very high88.2Confident1 Ų167.4 Ų67.40%0.00432%0.316CS..Hα-helixtrans-67.2-49.5-180-174.4176.6175.2-1740112.5F30 E31 W93 L94 F116 L117 Q118 K124 W126F30-K120 VanDerWaalsContact CE1-NZ 3.28Å; E31-K120 IonicContact OE1-NZ 2.77Å; E31-K120 PolarHBondContact OE1-NZ 3.37Å; E31-K120 IonicContact OE2-NZ 3.71Å; E31-K120 PolarHBondContact OE2-NZ 2.68Å; W93-K120 HydrophobicContact CB-CG 4.45Å; L94-K120 HydrophobicContact CD2-CD 4.21Å; F116-K120 HydrophobicContact CE1-CD 4.09Å; F116-K120 HydrophobicContact CZ-CD 4.36Å; F116-K120 WeakPolarHBondContact O-CB 3.43Å; F116-K120 PolarHBondContact O-N 3.28Å; L117-K120 PolarHBondContact O-N 3.19Å; Q118-K120 VanDerWaalsContact C-N 3.29Å; Q118-K120 PolarHBondContact O-N 2.95Å; K120-K124 WeakPolarHBondContact O-CA 3.42Å; K120-W126 HydrophobicContact CB-CE3 4.25Å; K120-W126 HydrophobicContact CB-CZ3 4.13Å
121Y95Very high86.6Confident11 Ų1166.5 Ų66.54%0.04331%0.312CS..Hα-helixtrans-102.7-40.2-168.4-66.5-60.5000114.6F30 E31 V44 L56 L59 H63 W93 L117 K124F30-Y121 WeakPolarHBondContact CD1-OH 3.39Å; F30-Y121 WeakPolarHBondContact CE1-OH 3.38Å; E31-Y121 PolarHBondContact OE1-OH 2.97Å; V44-Y121 HydrophobicContact CG1-CD1 4.28Å; V44-Y121 HydrophobicContact CG1-CE1 3.91Å; L56-Y121 HydrophobicContact CD2-CD2 3.98Å; L56-Y121 HydrophobicContact CD2-CE2 3.58Å; L59-Y121 HydrophobicContact CD1-CD2 3.74Å; L59-Y121 HydrophobicContact CD1-CG 4.24Å; H63-Y121 AromaticContact CE1-CD1 3.5Å; H63-Y121 AromaticContact CE1-CD2 3.77Å; H63-Y121 AromaticContact CE1-CE1 3.85Å; H63-Y121 AromaticContact CE1-CG 3.47Å; H63-Y121 VanDerWaalsContact CE1-CG 3.47Å; H63-Y121 AromaticContact NE2-CD1 3.97Å; H63-Y121 AromaticContact NE2-CG 3.67Å; W93-Y121 AromaticContact CD2-CD1 3.84Å; W93-Y121 HydrophobicContact CD2-CD1 3.84Å; W93-Y121 AromaticContact CD2-CE1 3.57Å; W93-Y121 HydrophobicContact CD2-CE1 3.57Å; W93-Y121 AromaticContact CE2-CE1 3.9Å; W93-Y121 AromaticContact CE3-CD1 3.49Å; W93-Y121 HydrophobicContact CE3-CD1 3.49Å; W93-Y121 VanDerWaalsContact CE3-CD1 3.49Å; W93-Y121 AromaticContact CE3-CE1 3.71Å; W93-Y121 HydrophobicContact CE3-CE1 3.71Å; W93-Y121 AromaticContact CG-CE1 3.97Å; W93-Y121 HydrophobicContact CG-CE1 3.97Å; W93-Y121 AromaticContact CH2-CD1 3.9Å; W93-Y121 HydrophobicContact CH2-CD1 3.9Å; W93-Y121 HydrophobicContact CH2-CE1 4.47Å; W93-Y121 HydrophobicContact CZ2-CD1 4.19Å; W93-Y121 HydrophobicContact CZ2-CE1 4.35Å; W93-Y121 AromaticContact CZ3-CD1 3.54Å; W93-Y121 HydrophobicContact CZ3-CD1 3.54Å; W93-Y121 HydrophobicContact CZ3-CE1 4.18Å; L117-Y121 HydrophobicContact CB-CD2 4.48Å; L117-Y121 HydrophobicContact CD2-CD2 4.42Å; L117-Y121 HydrophobicContact CD2-CE2 4.01Å; L117-Y121 WeakPolarHBondContact O-CB 3.39Å; L117-Y121 WeakPolarHBondContact O-CD2 3.37Å; L117-Y121 PolarHBondContact O-N 3.02Å; Y121-K124 WeakPolarHBondContact O-CG 3.49Å
122E93.8Very high84.9Confident69 Ų6966.5 Ų66.532%0.32231%0.31SS..THydrogen-bonded Turntrans-82.8-53.4-179-55.4-177.7-174.600110.5N60 Q118 K124N60-E122 PolarHBondContact N-OE1 3.46Å; N60-E122 WeakPolarHBondContact O-CG 3.39Å; Q118-E122 HydrophobicContact CB-CG 4.43Å; Q118-E122 WeakPolarHBondContact O-CA 3.45Å; Q118-E122 VanDerWaalsContact O-CB 3.27Å; Q118-E122 WeakPolarHBondContact O-CB 3.29Å; Q118-E122 PolarHBondContact O-N 2.86Å; E122-K124 VanDerWaalsContact C-N 3.28Å; E122-K124 PolarHBondContact O-N 3.13Å
123K92Very high82.9Confident146 Ų14667.7 Ų67.764%0.63532%0.322SS*.SBendtrans-79.9-12.8178.9-54.3-175.4-166.4156.80112.9Q118 D119 K125Q118-K123 PolarHBondContact O-N 3.44Å; D119-K123 VanDerWaalsContact OD1-CD 3.24Å; D119-K123 WeakPolarHBondContact OD1-CD 3.24Å; D119-K123 VanDerWaalsContact OD1-CE 3.23Å; D119-K123 WeakPolarHBondContact OD1-CE 3.5Å; D119-K123 IonicContact OD1-NZ 2.67Å; D119-K123 PolarHBondContact OD1-NZ 3.38Å; K123-K125 PolarHBondContact O-N 3.35Å; K123-K125 VanDerWaalsContact O-N 3.16Å
124K91.6Very high80.9Confident117 Ų11777.3 Ų77.351%0.50936%0.358SS..  trans52.537.1179.9-65.3-172.1-178.8178.90112.1W93 D119 K120 Y121 E122 W126 H127W93-K124 HydrophobicContact CZ3-CG 4.26Å; D119-K124 PolarHBondContact O-N 2.96Å; K120-K124 WeakPolarHBondContact O-CA 3.42Å; Y121-K124 WeakPolarHBondContact O-CG 3.49Å; E122-K124 VanDerWaalsContact C-N 3.28Å; E122-K124 PolarHBondContact O-N 3.13Å; K124-W126 VanDerWaalsContact C-N 3.28Å; K124-W126 PolarHBondContact O-N 2.82Å; K124-H127 HydrophobicContact CB-CB 3.73Å; K124-H127 HydrophobicContact CG-CB 4.29Å; K124-H127 PolarHBondContact O-N 3.38Å; K124-H127 VanDerWaalsContact O-N 3.14Å
125K89Confident79Confident78 Ų7882.6 Ų82.634%0.33938%0.376SS..THydrogen-bonded Turntrans-54.5-43.9-168.5-178.5175168.4-170.90112.5D102 D119 K123D102-K125 WeakPolarHBondContact OD1-CE 3.26Å; D102-K125 IonicContact OD1-NZ 2.68Å; D102-K125 PolarHBondContact OD1-NZ 3.37Å; D119-K125 HydrophobicContact CB-CB 4.44Å; D119-K125 HydrophobicContact CB-CD 4.27Å; D119-K125 VanDerWaalsContact O-CB 3.26Å; D119-K125 WeakPolarHBondContact O-CB 3.43Å; D119-K125 PolarHBondContact O-N 3.4Å; K123-K125 PolarHBondContact O-N 3.35Å; K123-K125 VanDerWaalsContact O-N 3.16Å
126W89.3Confident77.1Confident9 Ų984.7 Ų84.73%0.03439%0.39CS..THydrogen-bonded Turntrans-113.311.8-179.6-48.8-80000113.7W93 C95 V96 F97 D102 F116 D119 K120 K124W93-W126 CarbonylContact C-O 3.51Å; W93-W126 CarbonylContact O-C 3.56Å; C95-W126 PolarHBondContact N-O 2.9Å; C95-W126 PolarHBondContact SG-O 3.12Å; V96-W126 HydrophobicContact CG2-CB 4.03Å; F97-W126 HydrophobicContact CB-CB 4.3Å; F97-W126 HydrophobicContact CB-CG 4.06Å; F97-W126 AromaticContact CD2-CD2 3.92Å; F97-W126 HydrophobicContact CD2-CD2 3.92Å; F97-W126 AromaticContact CD2-CE2 3.61Å; F97-W126 HydrophobicContact CD2-CE3 4.47Å; F97-W126 HydrophobicContact CD2-CG 4.24Å; F97-W126 HydrophobicContact CD2-CH2 4.43Å; F97-W126 AromaticContact CD2-CZ2 3.87Å; F97-W126 HydrophobicContact CD2-CZ2 3.87Å; F97-W126 AromaticContact CD2-NE1 3.77Å; F97-W126 HydrophobicContact CE2-CH2 4.41Å; F97-W126 HydrophobicContact CE2-CZ2 4.02Å; D102-W126 HydrophobicContact CB-CZ2 3.93Å; D102-W126 PolarHBondContact OD1-NE1 3.34Å; D102-W126 PolarHBondContact OD2-NE1 2.92Å; F116-W126 AromaticContact CD2-CH2 3.73Å; F116-W126 HydrophobicContact CD2-CH2 3.73Å; F116-W126 AromaticContact CD2-CZ3 3.92Å; F116-W126 HydrophobicContact CD2-CZ3 3.92Å; F116-W126 HydrophobicContact CE2-CE3 4.49Å; F116-W126 AromaticContact CE2-CH2 3.59Å; F116-W126 HydrophobicContact CE2-CH2 3.59Å; F116-W126 AromaticContact CE2-CZ3 3.59Å; F116-W126 HydrophobicContact CE2-CZ3 3.59Å; F116-W126 HydrophobicContact CZ-CZ3 4.27Å; D119-W126 HydrophobicContact CB-CH2 4.14Å; D119-W126 HydrophobicContact CB-CZ3 4.01Å; K120-W126 HydrophobicContact CB-CE3 4.25Å; K120-W126 HydrophobicContact CB-CZ3 4.13Å; K124-W126 VanDerWaalsContact C-N 3.28Å; K124-W126 PolarHBondContact O-N 2.82Å
127H88.5Confident74.9Confident46 Ų4689.1 Ų89.121%0.21342%0.419CS..SBendtrans-71.9139.5177.7-178.1-88.7000109.9T92 W93 K124 S129T92-H127 CarbonylContact O-C 3.57Å; T92-H127 WeakPolarHBondContact O-CA 3.4Å; W93-H127 AromaticContact CD2-CD2 3.64Å; W93-H127 AromaticContact CE2-CD2 3.81Å; W93-H127 HydrophobicContact CE3-CB 4.12Å; W93-H127 AromaticContact CE3-CD2 3.41Å; W93-H127 VanDerWaalsContact CE3-CD2 3.41Å; W93-H127 AromaticContact CH2-CD2 3.55Å; W93-H127 AromaticContact CZ2-CD2 3.78Å; W93-H127 HydrophobicContact CZ3-CB 4.19Å; W93-H127 AromaticContact CZ3-CD2 3.35Å; W93-H127 WeakPolarHBondContact CZ3-CD2 3.44Å; K124-H127 HydrophobicContact CB-CB 3.73Å; K124-H127 HydrophobicContact CG-CB 4.29Å; K124-H127 PolarHBondContact O-N 3.38Å; K124-H127 VanDerWaalsContact O-N 3.14Å; H127-S129 PolarHBondContact O-N 2.95Å
128F76.1Confident72.8Confident112 Ų11297.2 Ų97.249%0.49146%0.457SS..  trans-61.4108.2173.5-176.3-97.7000110.5T92 C95 K130T92-F128 PolarHBondContact O-N 2.98Å; C95-F128 HydrophobicContact CB-CB 4.49Å; F128-K130 HydrophobicContact CE1-CG 3.86Å; F128-K130 HydrophobicContact CZ-CG 4.35Å
129S69.3Low70.4Confident52 Ų5297.7 Ų97.736%0.36448%0.476SS..  trans-120.3118.7171.8-172.10000109.6H127 S131 K132H127-S129 PolarHBondContact O-N 2.95Å; S129-S131 PolarHBondContact O-N 3.34Å; S129-S131 PolarHBondContact OG-OG 2.67Å; S129-K132 PolarHBondContact O-N 3.43Å
130K57.7Low68.4Low176 Ų176101.8 Ų101.877%0.76551%0.505SS*.THydrogen-bonded Turntrans-53.8-23.5176.3-71.3-176.6177.7179.80112.8F128F128-K130 HydrophobicContact CE1-CG 3.86Å; F128-K130 HydrophobicContact CZ-CG 4.35Å
131S54.1Low65.9Low75 Ų75113.8 Ų113.852%0.52455%0.55SS.*THydrogen-bonded Turntrans-81.1-22.5179.557.50000114.8S129S129-S131 PolarHBondContact O-N 3.34Å; S129-S131 PolarHBondContact OG-OG 2.67Å
132K53.6Low63.4Low104 Ų104118.3 Ų118.345%0.45258%0.584SS.*G310 helixtrans-81-29.9-177.9-151.2173.5177176.60112S129 R134 R135S129-K132 PolarHBondContact O-N 3.43Å; K132-R134 PolarHBondContact O-N 3.32Å; K132-R134 VanDerWaalsContact O-N 3.08Å; K132-R135 PolarHBondContact O-N 3.02Å
133N48.7Very low61.2Low136 Ų136120.8 Ų120.873%0.72761%0.605SS**G310 helixtrans-67.9-5.5174.6-15826.7000114.4
134R48.8Very low59.1Low208 Ų208117.5 Ų117.579%0.78561%0.613SS**G310 helixtrans-91.2-21.3171.9-74.9-94.4-167.8-137.41.2113K132K132-R134 PolarHBondContact O-N 3.32Å; K132-R134 VanDerWaalsContact O-N 3.08Å
135R51.2Low56.7Low190 Ų190118.8 Ų118.872%0.71763%0.631SS**THydrogen-bonded Turntrans-92.9-18.5-173.4-75.1-164.9-73.3-167.1-2.3114.1K132 V137K132-R135 PolarHBondContact O-N 3.02Å; R135-V137 VanDerWaalsContact C-N 3.31Å
136D52.3Low54.2Low137 Ų137124.1 Ų124.173%0.73366%0.657SS**THydrogen-bonded Turntrans-91.513.7175.2-71.6-74.5000113.3
137V47.7Very low51.9Low115 Ų115128 Ų12870%0.69769%0.691SS**THydrogen-bonded Turntrans-113.425.7167.985.40000112.6R135R135-V137 VanDerWaalsContact C-N 3.31Å
138E49.1Very low49.6Very low170 Ų170132.9 Ų132.979%0.79472%0.723SS**  trans-119.876.2158.7-75.1-160.6113.600108.5
139G43.6Very low48.3Very low64 Ų64133.3 Ų133.366%0.6674%0.738SS**  trans-63.7147.1157.800000109.7W141G139-W141 PolarHBondContact O-N 3.18Å; G139-W141 VanDerWaalsContact O-N 3.16Å
140P51.5Low47.1Very low122 Ų122136 Ų13679%0.79276%0.756SS**SBendtrans-66.1118-170.628.2-32.9000108.4
141W40.1Very low46.2Very low252 Ų252132 Ų13296%0.95575%0.75SS**  trans-177.992.5146.2-83.35.7000106.3G139G139-W141 PolarHBondContact O-N 3.18Å; G139-W141 VanDerWaalsContact O-N 3.16Å
142S43.8Very low45.5Very low107 Ų107137.4 Ų137.475%0.74877%0.767SS**PPolyproline II helixtrans-101.7117.3161.7-52.90000106.9G144S142-G144 PolarHBondContact O-N 2.97Å
143P46.4Very low44.6Very low120 Ų120136 Ų13678%0.77978%0.782SS**PPolyproline II helixtrans-68.4122.4163.1-2.218.3000106.6V145P143-V145 PolarHBondContact O-N 3.32Å
144G48.3Very low45.5Very low77 Ų77135.7 Ų135.779%0.79479%0.788SS**PPolyproline II helixtrans-55.1134.7-178.200000112S142S142-G144 PolarHBondContact O-N 2.97Å
145V42Very low44.8Very low145 Ų145134 Ų13488%0.87979%0.793SS**  trans-135.2124156-158.10000107.4P143P143-V145 PolarHBondContact O-N 3.32Å
146Q36.9Very low44.2Very low190 Ų190129.7 Ų129.789%0.88879%0.792SS**  trans-64.5153.6-172.5-68.3173.8-22.900112.6
147A40.1Very low43.6Very low91 Ų91128.2 Ų128.275%0.75279%0.793SS**  trans-64.2148.8174.400000113.5
148V41Very low43.3Very low148 Ų148131.7 Ų131.790%0.89780%0.801SS**  trans-170.4159.6133.3-94.40000111.2
149P48.9Very low42.6Very low121 Ų121127.1 Ų127.179%0.78680%0.799SS**  trans-111.4178.3-140.341.9-34.1000116.8
150S42.4Very low43.2Very low109 Ų109129.6 Ų129.676%0.76280%0.804SS**  trans-48.2147.7178.4-49.70000116.9
151S39.4Very low42.5Very low91 Ų91128.1 Ų128.164%0.63680%0.796SS**  165154.6111.4-67.80000113.7
152H40.6Very low42.7Very low188 Ų188123.8 Ų123.887%0.8779%0.786SS**  trans93.4114.7160.2-43.9-68.6000118.9
153G34.2Very low42.4Very low75 Ų75126.1 Ų126.177%0.77379%0.791SS**  trans-102-155.4150.300000109.8
154P67.6Low42.3Very low130 Ų130128.1 Ų128.184%0.84479%0.794SS**  cis-125.1174.8-31.138.9-24000111.8
155L34.3Very low42.8Very low172 Ų172130.2 Ų130.290%0.90179%0.793SS**  trans-178.3149.2138.3-166.356.2000113.3
156S39.1Very low43.8Very low100 Ų100129 Ų12970%0.69979%0.788SS**  trans-80.5177.5-168.5-50.50000118.5
157S39.3Very low44Very low106 Ų106127.6 Ų127.674%0.74179%0.787SS**  trans101.5133.3149.982.30000114.8
158Q40.4Very low44Very low188 Ų188127.8 Ų127.888%0.87979%0.789SS**  cis-153.8158.729.8-67.4173.1-23.700111.5
159G35.5Very low44.4Very low73 Ų73131.6 Ų131.675%0.75379%0.787SS**  trans-87.2-145.9178.300000114.7
160P54.6Low43.9Very low116 Ų116130.9 Ų130.975%0.75379%0.785SS**  cis-139.4178.5-16.941.3-22.8000116.2
161S37.9Very low44.1Very low91 Ų91131.3 Ų131.364%0.63678%0.783SS**  trans72.3147.3155.9-560000117.9
162H43.2Very low44.4Very low161 Ų161138.1 Ų138.175%0.74580%0.795SS**  cis-160145.642.7-48.3-94.9000113
163N37.9Very low44.6Very low156 Ų156135.4 Ų135.483%0.83479%0.794SS**  trans62118.4140.1-62.3-25.7000123.6
164L44Very low45Very low162 Ų162140.1 Ų140.185%0.84880%0.801SS**  trans-64.5162.7156.4-66.3160.7000111.5
165P59.3Low44.3Very low121 Ų121138.2 Ų138.279%0.78679%0.79SS**  -140.9173.990.429.9-9.6000114.4
166P63.3Low45.1Very low119 Ų119138.8 Ų138.877%0.77379%0.788SS**  trans-98.7178.9-163.138.4-31.7000113.4
167N40.6Very low45.7Very low161 Ų161138.3 Ų138.386%0.86179%0.785SS**  trans100.5111.3152.2-144.617.2000115.9
168A39.5Very low46.3Very low95 Ų95142 Ų14279%0.78579%0.79SS**  174.4117.4121.100000110.6
169R49.4Very low46.9Very low229 Ų229139.6 Ų139.686%0.86478%0.783SS**  trans-61.2129.3158.1179.9171.8-165.3163.74.1109.1
170S38.7Very low47.7Very low105 Ų105140.1 Ų140.173%0.73477%0.773SS**  trans-150.9108.6148.9-1630000110.7R172S170-R172 PolarHBondContact O-N 2.96Å
171T47.4Very low47.8Very low119 Ų119139.5 Ų139.573%0.7377%0.771SS**  trans-50.4126.3154360000109.9
172R45.9Very low48.5Very low234 Ų234144.8 Ų144.888%0.88378%0.778SS**  trans-122.5132.4159-106.1-175.8172.4-139-0.5108.2S170S170-R172 PolarHBondContact O-N 2.96Å
173P43.9Very low48.7Very low131 Ų131142.2 Ų142.285%0.85177%0.769SS**  trans-75.9128.6175.730.8-30000109
174L43.8Very low49.4Very low174 Ų174144.1 Ų144.191%0.91177%0.765SS**  trans-82.4128.8170.9-16866.7000108.8Q176L174-Q176 PolarHBondContact O-N 3.42Å
175S51.8Low49.8Very low89 Ų89140.4 Ų140.462%0.62276%0.757SS**  trans-42.2124.2174.9175.60000113.1S177S175-S177 VanDerWaalsContact C-N 3.29Å; S175-S177 PolarHBondContact O-N 3.02Å; S175-S177 PolarHBondContact OG-OG 3.16Å
176Q50.8Low49.4Very low184 Ų184140.6 Ų140.686%0.8676%0.759SS**SBendtrans-77.872.9175.8-169.8-179.627.800110.4L174L174-Q176 PolarHBondContact O-N 3.42Å
177S51.9Low48.6Very low90 Ų90141.4 Ų141.463%0.62976%0.762SS**SBendtrans-139.17.2173.857.40000115.4S175S175-S177 VanDerWaalsContact C-N 3.29Å; S175-S177 PolarHBondContact O-N 3.02Å; S175-S177 PolarHBondContact OG-OG 3.16Å
178Q53.3Low48.9Very low184 Ų184141.5 Ų141.586%0.8676%0.76SS**SBendtrans-140.542.6-178.1-70.6-176.1-38.100115.1
179L51.4Low49Very low138 Ų138141.5 Ų141.572%0.72376%0.755SS**  trans-116.9144.3170.6-70.5175.7000113.2
180P53.1Low48.8Very low83 Ų83136.8 Ų136.854%0.53975%0.753SS.*  trans-65.4157.3179.4-14.127.3000113.8W182P180-W182 PolarHBondContact O-N 3.07Å
181S56.8Low49.1Very low103 Ų103135.3 Ų135.372%0.7275%0.748SS**THydrogen-bonded Turntrans-64.4-3.3-16167.60000118.2
182W51.9Low49.1Very low203 Ų203137.2 Ų137.277%0.76975%0.753SS**THydrogen-bonded Turntrans-99.4-1.7-174.457-91.9000114.4P180P180-W182 PolarHBondContact O-N 3.07Å
183D47.9Very low48.7Very low106 Ų106134.6 Ų134.657%0.56775%0.753SS**  trans-103.316.7177.8-111.2-50.9000114.2
184R53.7Low48.6Very low197 Ų197139.2 Ų139.274%0.74375%0.754SS**  trans-85.8115.1171.5-95.8-169-87.3-101.62.4110.5
185A51.9Low48.6Very low84 Ų84138 Ų13869%0.69475%0.754SS**  trans-62.5146166.100000110.7T187A185-T187 PolarHBondContact O-N 3.39Å
186P50.7Low47.8Very low125 Ų125140.6 Ų140.681%0.81276%0.761SS**  trans-67.7125.3-177.3-15.328.7000111.9I188P186-I188 PolarHBondContact O-N 2.97Å
187T45.3Very low47Very low136 Ų136135.6 Ų135.683%0.83475%0.751SS**  trans-74.6113.1165.9-52.50000108.5A185 S189A185-T187 PolarHBondContact O-N 3.39Å; T187-S189 PolarHBondContact O-N 3.17Å
188I48.7Very low46.4Very low162 Ų162141.5 Ų141.583%0.83177%0.766SS**  trans-68.3110.7169.3-63.6167.7000107.1P186P186-I188 PolarHBondContact O-N 2.97Å
189S41.5Very low45.9Very low96 Ų96138.8 Ų138.867%0.67176%0.762SS**  trans-82.1130.6172.8-1700000109.7T187 A191T187-S189 PolarHBondContact O-N 3.17Å; S189-A191 PolarHBondContact O-N 3.09Å; S189-A191 VanDerWaalsContact O-N 3.14Å
190P44.4Very low45.2Very low129 Ų129136.8 Ų136.884%0.83877%0.765SS**  trans-86.581.6-178.634.3-31.1000109.9
191A45.4Very low44.5Very low75 Ų75142.1 Ų142.162%0.6278%0.78SS**  trans-149.784.1166.900000108.7S189S189-A191 PolarHBondContact O-N 3.09Å; S189-A191 VanDerWaalsContact O-N 3.14Å
192D46.4Very low43.3Very low158 Ų158149.2 Ų149.285%0.84579%0.791SS**  trans-175.475.4146.2-90.4-35.5000108
193M38.9Very low42.5Very low179 Ų179148 Ų14888%0.88279%0.794SS**  trans-124.6115.4165.1-77.6-75.6100.300108
194R40.5Very low42.1Very low228 Ų228154 Ų15486%0.8681%0.809SS**  trans113.8105.5162.9-71.6-177.8157.4155.6-3.2115.5
195T43.3Very low41.3Very low150 Ų150150.6 Ų150.692%0.9281%0.812SS**  -152.6128.3107.9-5.30000110.6
196D37Very low40.5Very low142 Ų142149.6 Ų149.676%0.75981%0.81SS**  trans-77.1157.6178.2-90.7-67.4000112.7
197A33.8Very low39.8Very low80 Ų80149 Ų14966%0.66181%0.809SS**  trans66.4108.1141.800000119.6
198F39.5Very low39.5Very low213 Ų213151 Ų15193%0.93481%0.813SS**  -143.1111.7118.7-115.5-82.8000110.8
199T41.6Very low39Very low127 Ų127148 Ų14878%0.77981%0.807SS**  trans-63.4131.6165.640.50000111.4
200A37.9Very low38.7Very low96 Ų96149.3 Ų149.379%0.79382%0.816SS**  trans-169.5111137.100000112
201K36.8Very low38.4Very low195 Ų195147.7 Ų147.785%0.84881%0.814SS**  trans-54.9138153.5-73.3171.2172.9172.20109.2
202R32.3Very low38.3Very low253 Ų253152.7 Ų152.796%0.95583%0.829SS**  trans-126.5117.9147.7-89.4-168175.9-152.10.2110.4
203Q33.9Very low37.8Very low176 Ų176149.1 Ų149.182%0.82283%0.83SS**  trans-75.9153.7173.7-69.1171.4-47.300110.7
204R40.2Very low37.6Very low233 Ų233144.4 Ų144.488%0.87983%0.827SS**  trans-64.1152.6158.1-151.9-179.4-171.8-160.82.4109.9
205P38Very low37.5Very low125 Ų125142.8 Ų142.881%0.81283%0.829SS**  trans-129.5150.6132.318.9-0000111.9
206G33.3Very low37.2Very low64 Ų64140.3 Ų140.366%0.6682%0.818SS**  trans-99171.1178.500000114
207S37.2Very low37.6Very low113 Ų113142.3 Ų142.379%0.7982%0.823SS**  trans51.1115.5148.9-161.30000119.6
208L38.6Very low38.2Very low176 Ų176142 Ų14292%0.92183%0.828SS**  trans-139.3133.6135.6-86.1174.4000110.3
209S38.3Very low38.8Very low99 Ų99137.2 Ų137.269%0.69282%0.818SS**  trans-69.6151.4177.7-27.30000112.1
210S35.7Very low39Very low125 Ų125137 Ų13787%0.87482%0.821SS**  trans-165.8127137.7-79.60000110.4
211A38.5Very low39.9Very low95 Ų95141.4 Ų141.479%0.78582%0.823SS**  trans-76.2161.9174.300000111.8
212L41.9Very low40.8Very low179 Ų179137.9 Ų137.994%0.93782%0.82SS**  trans153.9102.6154.6-82.4169.4000104.4
213G35.3Very low41.6Very low84 Ų84130.7 Ų130.787%0.86681%0.814SS**  90.193.468.100000108.9
214G35.8Very low42.6Very low80 Ų80130.1 Ų130.183%0.82582%0.816SS**  trans-176.1103.4178.700000113
215Q39.3Very low43.4Very low193 Ų193124.7 Ų124.790%0.90281%0.811SS**  trans-63.1153.2176-61.7170.283.600111.5
216S37.2Very low44.1Very low99 Ų99129.2 Ų129.269%0.69281%0.812SS**  141.1129.5125.271.40000115.6
217H44.3Very low44.8Very low183 Ų183132.2 Ų132.285%0.84782%0.82SS**  trans50.9107.2154.5-53.6-62.1000120.6
218G46.1Very low45Very low74 Ų74131.8 Ų131.876%0.76382%0.817SS**PPolyproline II helixtrans-83.9156.8158.900000112.4
219P52Low45.2Very low112 Ų112128 Ų12873%0.72781%0.812SS**PPolyproline II helixtrans-100124.7159.730.2-18.8000110.7
220S47.2Very low45.5Very low122 Ų122129.3 Ų129.385%0.85382%0.82SS**PPolyproline II helixtrans-62.3126.2169.2-590000111
221F55.2Low45.7Very low190 Ų190127.9 Ų127.983%0.83381%0.81SS**PPolyproline II helixtrans-89.1134.3164.9-75.2-84.3000109.8
222P56.9Low46Very low121 Ų121128.9 Ų128.979%0.78681%0.812SS**PPolyproline II helixtrans-72.5131.2177.927.3-31.1000111.4
223A49.5Very low45.9Very low101 Ų101129.1 Ų129.184%0.83581%0.806SS**PPolyproline II helixtrans-69.4130.8173.100000110.8
224L54.2Low46.5Very low165 Ų165134.4 Ų134.486%0.86480%0.804SS**PPolyproline II helixtrans-74.1144173.5-73.6167.4000111.2
225P56.9Low46.8Very low119 Ų119137.8 Ų137.877%0.77380%0.804SS**PPolyproline II helixtrans-74.8137.3-17628.1-32.3000112.9
226R51.6Low46.8Very low219 Ų219135.9 Ų135.983%0.82680%0.795SS**PPolyproline II helixtrans-77.4125.7172.2-172.8-178.6-171.7-143.73.3109.6S228R226-S228 PolarHBondContact O-N 3.31Å
227P48.9Very low46.9Very low127 Ų127140.7 Ų140.783%0.82580%0.803SS**  trans-81.5109.3170.628.4-27.4000109.9
228S40.9Very low47Very low105 Ų105137 Ų13773%0.73479%0.794SS**  trans-86.5115.7159.1-62.50000107.7R226R226-S228 PolarHBondContact O-N 3.31Å
229A42.5Very low47Very low97 Ų97140.9 Ų140.980%0.80280%0.796SS**  trans-132.2100165.400000108.5
230S44.8Very low46.2Very low125 Ų125143.8 Ų143.887%0.87480%0.8SS**  trans-75.9121.4154.758.90000108
231S41Very low45.8Very low95 Ų95142.9 Ų142.966%0.66479%0.789SS**  trans-147.2118.8150.564.70000109.9F233S231-F233 PolarHBondContact O-N 3.32Å
232S43.9Very low45.4Very low117 Ų117140.9 Ų140.982%0.81879%0.787SS**  trans-63.5113.7175.3-58.30000110.3
233F40.2Very low44.9Very low184 Ų184143.8 Ų143.881%0.80779%0.792SS**  trans-93.4100.3159-89-86.2000108.6S231 N235S231-F233 PolarHBondContact O-N 3.32Å; F233-N235 PolarHBondContact O-N 3.37Å
234K48.3Very low44.7Very low194 Ų194144.8 Ų144.884%0.84379%0.787SS**  trans-73.5109.4165.1-73177.5176179.50107.5H236K234-H236 PolarHBondContact O-N 3.42Å
235N40.8Very low44.1Very low151 Ų151142.3 Ų142.381%0.80778%0.779SS**  trans-72.9100.8164.2-73.2-26.3000108.1F233 F237F233-N235 PolarHBondContact O-N 3.37Å; N235-F237 PolarHBondContact O-N 3.18Å
236H41.2Very low43.6Very low154 Ų154143.8 Ų143.871%0.71379%0.786SS**  trans-83.799.7166.3-167.7-105.4000107.9K234 T238K234-H236 PolarHBondContact O-N 3.42Å; H236-T238 WeakPolarHBondContact CE1-CG2 3.2Å; H236-T238 PolarHBondContact ND1-OG1 3.18Å; H236-T238 PolarHBondContact O-N 3.37Å
237F39.2Very low43.4Very low199 Ų199140.7 Ų140.787%0.87379%0.786SS**  trans-8298.5167.8-126.3-93.5000107.2N235N235-F237 PolarHBondContact O-N 3.18Å
238T46.1Very low43.3Very low105 Ų105149 Ų14964%0.64480%0.801SS**  trans-101.4108.8164.119.10000109H236H236-T238 WeakPolarHBondContact CE1-CG2 3.2Å; H236-T238 PolarHBondContact ND1-OG1 3.18Å; H236-T238 PolarHBondContact O-N 3.37Å
239L44.8Very low43.4Very low156 Ų156151.2 Ų151.282%0.81780%0.804SS**  trans-55.7129.5149-85.5153.1000108.4
240E36.7Very low43.5Very low174 Ų174154.1 Ų154.181%0.81380%0.804SS**  trans159.9129.5137.2-86.4-102.5111.100111.4
241T38.4Very low43.4Very low102 Ų102155.7 Ų155.763%0.62680%0.8SS**  trans78.9103.8142.6-49.30000118
242L47.1Very low43.6Very low148 Ų148159.2 Ų159.278%0.77581%0.808SS**  -169.1110.998.8-124.599.8000112V244L242-V244 HydrophobicContact CD2-CG2 4.15Å
243M46.6Very low43.5Very low183 Ų183161.9 Ų161.990%0.90181%0.807SS**  trans-58.1137.1148-57.6169.38600108.1
244V44.4Very low43.8Very low121 Ų121160.4 Ų160.473%0.73381%0.807SS**  trans-171108.1149.4151.50000108.2L242L242-V244 HydrophobicContact CD2-CG2 4.15Å
245T42Very low43.4Very low114 Ų114158 Ų15870%0.69981%0.805SS**  trans75.6103.2133.9-40.50000120.3
246V45.9Very low43.6Very low150 Ų150158.5 Ų158.591%0.90981%0.805SS**  trans-132.499135.9-178.60000107.5
247D46.8Very low43.8Very low153 Ų153158.9 Ų158.982%0.81881%0.812SS**  trans-119.1105.9159.5-164.8-72.9000105.4
248R48.1Very low44.3Very low302 Ų302155.3 Ų155.3100%1.1481%0.807SS**  trans-167.80147.9-147.9176162.6175.3-5.3111.3

Retrieved 248 of 248 residues in 434.7 ms (Link to these results)

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