A0A077ZN29_TRITR Loading...

FMN-dependent NADH-azoreductase

AlphaFold DB , UniProt , Accession A0A077ZN29, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 201 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
1M87.6Confident97.3Very high163 Ų16336.8 Ų36.880%0.80319%0.186SC*.  0111.60-175.3-175.6-75.200105.6A35 D36M1-A35 HydrophobicContact CE-CB 4.18Å; M1-A35 VanDerWaalsContact CE-O 3.28Å; M1-A35 WeakPolarHBondContact CE-O 3.49Å; M1-A35 VanDerWaalsContact CG-O 3.28Å; M1-A35 WeakPolarHBondContact CG-O 3.4Å; M1-D36 VanDerWaalsContact CA-OD1 3.28Å; M1-D36 WeakPolarHBondContact CA-OD1 3.4Å
2S93.8Very high97.4Very high41 Ų4141.2 Ų41.229%0.28721%0.209SC..  trans-98.6161.7176-710000110D36 E37 D88S2-D36 PolarHBondContact N-OD1 3.24Å; S2-D36 WeakPolarHBondContact O-CA 3.42Å; S2-D36 WeakPolarHBondContact O-CB 3.38Å; S2-E37 PolarHBondContact O-N 2.93Å; S2-D88 WeakPolarHBondContact CA-OD2 3.34Å
3K98.5Very high97.5Very high75 Ų7543.2 Ų43.233%0.32624%0.237SC..EExtended strand (participates in β ladder)trans-114.6130.6171.5-58.9-166.2-177.9-140.70110E37 H87 D88 V89K3-E37 WeakPolarHBondContact CA-O 3.36Å; K3-E37 WeakPolarHBondContact CE-OE2 3.23Å; K3-E37 HydrophobicContact CG-CB 4.28Å; K3-E37 IonicContact NZ-OE1 3.23Å; K3-E37 IonicContact NZ-OE2 3.57Å; K3-E37 PolarHBondContact NZ-OE2 3.35Å; K3-H87 HydrophobicContact CB-CB 4.31Å; K3-H87 VanDerWaalsContact CB-CD2 3.49Å; K3-H87 WeakPolarHBondContact CB-CD2 3.39Å; K3-H87 WeakPolarHBondContact O-CB 3.46Å; K3-D88 PolarHBondContact N-OD2 3.28Å; K3-D88 PolarHBondContact O-N 3.39Å; K3-V89 PolarHBondContact O-N 3.06Å; K3-V89 VanDerWaalsContact O-N 3.16Å
4V98.8Very high97.4Very high0 Ų044.7 Ų44.70%027%0.267CS..EExtended strand (participates in β ladder)trans-105125.1179-174.40000110.2V6 F25 W29 E37 I38 T39 H87 V89 V91V4-V6 HydrophobicContact CG1-CG2 3.98Å; V4-F25 HydrophobicContact CG1-CE1 3.94Å; V4-W29 HydrophobicContact CG2-CD2 3.97Å; V4-W29 HydrophobicContact CG2-CG 4.07Å; V4-W29 HydrophobicContact CG2-CZ2 4.07Å; V4-W29 VanDerWaalsContact CG2-NE1 3.34Å; V4-E37 PolarHBondContact N-O 3.39Å; V4-I38 HydrophobicContact CB-CG1 4.13Å; V4-I38 HydrophobicContact CB-CG2 4.44Å; V4-I38 HydrophobicContact CG2-CG1 4.34Å; V4-I38 WeakPolarHBondContact O-CA 3.45Å; V4-T39 PolarHBondContact O-N 2.89Å; V4-H87 PolarHBondContact O-CD2 3.39Å; V4-V89 CarbonylContact C-O 3.53Å; V4-V89 WeakPolarHBondContact CA-O 3.24Å; V4-V89 HydrophobicContact CG1-CB 4.39Å; V4-V89 HydrophobicContact CG1-CG1 4.31Å; V4-V89 HydrophobicContact CG2-CB 4.17Å; V4-V91 HydrophobicContact CG1-CG2 3.84Å
5L98.9Very high97.4Very high0 Ų055.2 Ų55.20%030%0.302CS..EExtended strand (participates in β ladder)trans-101.6122.8169178.158.9000109.5L7 T39 E83 L84 H87 V89 I90 V91L5-L7 HydrophobicContact CD1-CD2 4.11Å; L5-L7 HydrophobicContact CD2-CD2 4.05Å; L5-L7 HydrophobicContact CD2-CG 4.36Å; L5-L7 HydrophobicContact CG-CD2 3.97Å; L5-L7 HydrophobicContact CG-CG 4.19Å; L5-T39 CarbonylContact C-O 3.6Å; L5-T39 WeakPolarHBondContact CA-O 3.45Å; L5-T39 HydrophobicContact CD1-CG2 4.05Å; L5-E83 HydrophobicContact CD1-CG 3.91Å; L5-E83 WeakPolarHBondContact CD1-OE2 3.32Å; L5-E83 HydrophobicContact CD2-CG 4.15Å; L5-L84 HydrophobicContact CD2-CD1 4.32Å; L5-H87 HydrophobicContact CB-CB 3.74Å; L5-H87 PolarHBondContact N-CD2 3.17Å; L5-V89 PolarHBondContact N-O 3.43Å; L5-I90 HydrophobicContact CB-CD1 3.95Å; L5-I90 HydrophobicContact CD2-CD1 4.36Å; L5-V91 PolarHBondContact O-N 2.97Å
6V98.9Very high97.5Very high0 Ų051.8 Ų51.80%028%0.283CS..EExtended strand (participates in β ladder)trans-110112.9176.4-173.70000109.6V4 V26 I38 T39 V40 R41 V91V4-V6 HydrophobicContact CG1-CG2 3.98Å; V6-V26 HydrophobicContact CG2-CG2 3.78Å; V6-I38 HydrophobicContact CG2-CG2 4.03Å; V6-T39 PolarHBondContact N-O 3.37Å; V6-V40 HydrophobicContact CB-CG1 4.42Å; V6-V40 HydrophobicContact CB-CG2 4.18Å; V6-V40 HydrophobicContact CG2-CG2 4.48Å; V6-V40 WeakPolarHBondContact O-CA 3.36Å; V6-R41 PolarHBondContact O-N 3.35Å; V6-V91 WeakPolarHBondContact CA-O 3.32Å; V6-V91 HydrophobicContact CB-CB 4.43Å; V6-V91 HydrophobicContact CG1-CB 4.31Å; V6-V91 HydrophobicContact CG1-CG1 4.33Å; V6-V91 HydrophobicContact CG2-CB 4.13Å; V6-V91 HydrophobicContact CG2-CG2 4.3Å
7L99Very high97.6Very high1 Ų150.9 Ų50.91%0.00528%0.277CS..EExtended strand (participates in β ladder)trans-97.5104177.1-59.7178.6000109.7L5 R41 L43 V91 I92 A93 Y108L5-L7 HydrophobicContact CD1-CD2 4.11Å; L5-L7 HydrophobicContact CD2-CD2 4.05Å; L5-L7 HydrophobicContact CD2-CG 4.36Å; L5-L7 HydrophobicContact CG-CD2 3.97Å; L5-L7 HydrophobicContact CG-CG 4.19Å; L7-R41 WeakPolarHBondContact CA-O 3.23Å; L7-R41 HydrophobicContact CD2-CB 3.99Å; L7-R41 HydrophobicContact CD2-CG 4.5Å; L7-L43 HydrophobicContact CB-CD1 4.46Å; L7-V91 PolarHBondContact N-O 3.39Å; L7-I92 HydrophobicContact CD1-CG1 4.34Å; L7-A93 WeakPolarHBondContact O-CB 3.39Å; L7-A93 PolarHBondContact O-N 3.3Å; L7-Y108 HydrophobicContact CD1-CD1 4.06Å; L7-Y108 HydrophobicContact CD1-CE1 3.47Å; L7-Y108 VanDerWaalsContact CD1-CE1 3.47Å; L7-Y108 HydrophobicContact CD1-CE2 4.32Å; L7-Y108 HydrophobicContact CD2-CE2 4.12Å
8K98.9Very high97.6Very high23 Ų2348.1 Ų48.110%0.126%0.261CS..EExtended strand (participates in β ladder)trans-86.7137.2170.7-65.1-175.7-178.8-173.60109.5N19 D23 V40 R41 D42 L43K8-N19 HydrophobicContact CD-CB 4.25Å; K8-D23 WeakPolarHBondContact CE-OD1 3.21Å; K8-D23 IonicContact NZ-OD1 3.06Å; K8-D23 PolarHBondContact NZ-OD1 3.01Å; K8-D23 IonicContact NZ-OD2 2.76Å; K8-D23 PolarHBondContact NZ-OD2 2.9Å; K8-V40 HydrophobicContact CD-CG1 4.27Å; K8-V40 HydrophobicContact CG-CG1 4.41Å; K8-R41 PolarHBondContact N-O 2.86Å; K8-D42 HydrophobicContact CB-CB 4.2Å; K8-L43 VanDerWaalsContact O-CB 3.29Å; K8-L43 WeakPolarHBondContact O-CB 3.26Å; K8-L43 WeakPolarHBondContact O-CG 3.47Å; K8-L43 PolarHBondContact O-N 2.92Å
9S98.9Very high97.7Very high0 Ų045.9 Ų45.90%025%0.25CC..  trans-138.34.6-176.378.80000114.7A93 P95 S102S9-A93 WeakPolarHBondContact CB-O 3.42Å; S9-A93 PolarHBondContact OG-O 2.87Å; S9-P95 WeakPolarHBondContact OG-CD 3.42Å; S9-S102 VanDerWaalsContact CB-OG 3.29Å; S9-S102 WeakPolarHBondContact CB-OG 3.42Å; S9-S102 WeakPolarHBondContact O-CB 3.49Å; S9-S102 PolarHBondContact O-OG 3.49Å; S9-S102 PolarHBondContact OG-OG 3.26Å; S9-S102 VanDerWaalsContact OG-OG 3.12Å
10S98.8Very high97.7Very high2 Ų247.5 Ų47.51%0.01426%0.255CS..  trans-78.1136.6-178.7-173.40000111.7L12 S16 A44 Y97S10-L12 PolarHBondContact O-N 2.99Å; S10-L12 PolarHBondContact OG-N 3.44Å; S10-S16 WeakPolarHBondContact CB-OG 3.41Å; S10-S16 WeakPolarHBondContact OG-CB 3.31Å; S10-S16 PolarHBondContact OG-OG 3.41Å; S10-A44 WeakPolarHBondContact O-CB 3.47Å; S10-Y97 PolarHBondContact OG-OH 3.06Å
11I98.7Very high97.8Very high100 Ų10045.2 Ų45.251%0.51324%0.243SC..THydrogen-bonded Turntrans-81.11.4176.665175.4000113.5Y97 Q104I11-Y97 HydrophobicContact CD1-CE2 4.32Å; I11-Y97 HydrophobicContact CG1-CE2 3.95Å; I11-Q104 VanDerWaalsContact CG2-CD 3.45Å; I11-Q104 HydrophobicContact CG2-CG 4.36Å; I11-Q104 VanDerWaalsContact CG2-OE1 3.23Å
12L98.5Very high98.3Very high89 Ų8937.5 Ų37.547%0.46621%0.205SC..THydrogen-bonded Turntrans-98.17.5-172.7-58.2179.2000113.8S10 G14 Y15S10-L12 PolarHBondContact O-N 2.99Å; S10-L12 PolarHBondContact OG-N 3.44Å; L12-G14 PolarHBondContact O-N 2.87Å; L12-Y15 WeakPolarHBondContact O-CB 3.44Å; L12-Y15 PolarHBondContact O-N 3.36Å
13A97.7Very high98.6Very high68 Ų6838.5 Ų38.556%0.56221%0.207SC*.G310 helixtrans47.1-124.8179.600000112.1Y15 S16 N19A13-Y15 VanDerWaalsContact C-N 3.25Å; A13-Y15 PolarHBondContact O-N 2.93Å; A13-S16 WeakPolarHBondContact O-CB 3.28Å; A13-S16 PolarHBondContact O-N 3.06Å; A13-S16 VanDerWaalsContact O-N 3.17Å; A13-N19 PolarHBondContact O-ND2 3.44Å
14G96.7Very high98.6Very high64 Ų6436.8 Ų36.866%0.6620%0.199SC*.G310 helixtrans-66.4-19.8-18000000115.1L12 S16 Q20L12-G14 PolarHBondContact O-N 2.87Å; G14-S16 VanDerWaalsContact C-N 3.26Å; G14-S16 PolarHBondContact O-N 3.42Å; G14-Q20 PolarHBondContact O-NE2 2.94Å
15Y98.1Very high98.6Very high202 Ų20236.8 Ų36.879%0.79220%0.199SC*.G310 helixtrans-82.7-6.1176.2-59.5-70.5000113L12 A13 Q17L12-Y15 WeakPolarHBondContact O-CB 3.44Å; L12-Y15 PolarHBondContact O-N 3.36Å; A13-Y15 VanDerWaalsContact C-N 3.25Å; A13-Y15 PolarHBondContact O-N 2.93Å; Y15-Q17 PolarHBondContact O-N 2.96Å
16S98.7Very high98.6Very high0 Ų037.4 Ų37.40%020%0.202CC..  trans-69122.6-178.6174.90000112.6S10 A13 G14 S18 N19 Q20S10-S16 WeakPolarHBondContact CB-OG 3.41Å; S10-S16 WeakPolarHBondContact OG-CB 3.31Å; S10-S16 PolarHBondContact OG-OG 3.41Å; A13-S16 WeakPolarHBondContact O-CB 3.28Å; A13-S16 PolarHBondContact O-N 3.06Å; A13-S16 VanDerWaalsContact O-N 3.17Å; G14-S16 VanDerWaalsContact C-N 3.26Å; G14-S16 PolarHBondContact O-N 3.42Å; S16-S18 PolarHBondContact OG-N 2.97Å; S16-S18 PolarHBondContact OG-OG 3.47Å; S16-S18 VanDerWaalsContact OG-OG 3.1Å; S16-N19 WeakPolarHBondContact CB-ND2 3.28Å; S16-N19 PolarHBondContact O-N 3.14Å; S16-N19 PolarHBondContact OG-N 3.44Å; S16-Q20 VanDerWaalsContact O-CG 3.27Å; S16-Q20 WeakPolarHBondContact O-CG 3.32Å; S16-Q20 PolarHBondContact O-N 3.45Å
17Q98.5Very high98.5Very high38 Ų3843 Ų4318%0.17823%0.229CC..Hα-helixtrans-63.9-42173.3-59.9-57.1-61.700112.2Y15 Q20 L21 I177 Q188Y15-Q17 PolarHBondContact O-N 2.96Å; Q17-Q20 PolarHBondContact O-N 2.89Å; Q17-L21 WeakPolarHBondContact O-CG 3.41Å; Q17-L21 PolarHBondContact O-N 2.98Å; Q17-L21 VanDerWaalsContact O-N 3.07Å; Q17-I177 HydrophobicContact CB-CD1 4.46Å; Q17-I177 HydrophobicContact CG-CD1 4.01Å; Q17-I177 HydrophobicContact CG-CG1 4.09Å; Q17-I177 HydrophobicContact CG-CG2 3.7Å; Q17-Q188 PolarHBondContact O-NE2 3.25Å
18S98.5Very high98.5Very high0 Ų044.4 Ų44.40%024%0.235CC..Hα-helixtrans-69.7-33.4178.4600000112.5S16 S22S16-S18 PolarHBondContact OG-N 2.97Å; S16-S18 PolarHBondContact OG-OG 3.47Å; S16-S18 VanDerWaalsContact OG-OG 3.1Å; S18-S22 WeakPolarHBondContact O-CB 3.29Å; S18-S22 PolarHBondContact O-N 3.03Å; S18-S22 PolarHBondContact O-OG 3.47Å
19N98.7Very high98.5Very high7 Ų743.9 Ų43.94%0.03723%0.232CC..Hα-helixtrans-69.3-43.8174.9-66-6.1000110.8K8 A13 S16 L21 S22 D23K8-N19 HydrophobicContact CD-CB 4.25Å; A13-N19 PolarHBondContact O-ND2 3.44Å; S16-N19 WeakPolarHBondContact CB-ND2 3.28Å; S16-N19 PolarHBondContact O-N 3.14Å; S16-N19 PolarHBondContact OG-N 3.44Å; N19-L21 VanDerWaalsContact C-N 3.29Å; N19-L21 PolarHBondContact O-N 3.34Å; N19-S22 CarbonylContact O-C 3.57Å; N19-S22 WeakPolarHBondContact O-CA 3.28Å; N19-S22 WeakPolarHBondContact O-CB 3.28Å; N19-S22 PolarHBondContact O-N 2.85Å; N19-D23 PolarHBondContact O-N 2.85Å
20Q98.7Very high98.4Very high77 Ų7750.9 Ų50.936%0.3626%0.259SS..Hα-helixtrans-58.3-40.8175.6-70.616824.500112G14 S16 Q17 D23 Y24G14-Q20 PolarHBondContact O-NE2 2.94Å; S16-Q20 VanDerWaalsContact O-CG 3.27Å; S16-Q20 WeakPolarHBondContact O-CG 3.32Å; S16-Q20 PolarHBondContact O-N 3.45Å; Q17-Q20 PolarHBondContact O-N 2.89Å; Q20-D23 PolarHBondContact O-N 2.8Å; Q20-Y24 PolarHBondContact O-N 3.25Å
21L98.9Very high98.3Very high0 Ų057.8 Ų57.80%029%0.291CS..Hα-helixtrans-69.4-34.2174.4-72.9166.5000112.9Q17 N19 Y24 F25 I138 A174 A191 K192 I195Q17-L21 WeakPolarHBondContact O-CG 3.41Å; Q17-L21 PolarHBondContact O-N 2.98Å; Q17-L21 VanDerWaalsContact O-N 3.07Å; N19-L21 VanDerWaalsContact C-N 3.29Å; N19-L21 PolarHBondContact O-N 3.34Å; L21-Y24 PolarHBondContact O-N 2.95Å; L21-F25 PolarHBondContact O-N 2.71Å; L21-I138 HydrophobicContact CB-CD1 4.47Å; L21-I138 HydrophobicContact CB-CG2 3.56Å; L21-I138 HydrophobicContact CD1-CG2 3.87Å; L21-I138 HydrophobicContact CG-CG2 4.36Å; L21-A174 HydrophobicContact CD1-CB 3.58Å; L21-A191 HydrophobicContact CD1-CB 3.88Å; L21-A191 HydrophobicContact CD2-CB 3.6Å; L21-A191 HydrophobicContact CG-CB 4.41Å; L21-K192 HydrophobicContact CD2-CG 4.01Å; L21-I195 HydrophobicContact CB-CD1 4.33Å; L21-I195 HydrophobicContact CD2-CD1 4.18Å
22S98.8Very high98.2Very high0 Ų057.6 Ų57.60%029%0.286CS..Hα-helixtrans-67.7-38.3173.9-56.40000111.3S18 N19 F25 V26S18-S22 WeakPolarHBondContact O-CB 3.29Å; S18-S22 PolarHBondContact O-N 3.03Å; S18-S22 PolarHBondContact O-OG 3.47Å; N19-S22 CarbonylContact O-C 3.57Å; N19-S22 WeakPolarHBondContact O-CA 3.28Å; N19-S22 WeakPolarHBondContact O-CB 3.28Å; N19-S22 PolarHBondContact O-N 2.85Å; S22-F25 WeakPolarHBondContact O-CB 3.43Å; S22-F25 PolarHBondContact O-N 3.24Å; S22-V26 WeakPolarHBondContact O-CG2 3.37Å; S22-V26 PolarHBondContact O-N 3.04Å
23D98.8Very high98.1Very high62 Ų6256.2 Ų56.233%0.33228%0.278SS..Hα-helixtrans-65.4-43174.5-70.2-35.1000111K8 N19 Q20 F25 V26 E27K8-D23 WeakPolarHBondContact CE-OD1 3.21Å; K8-D23 IonicContact NZ-OD1 3.06Å; K8-D23 PolarHBondContact NZ-OD1 3.01Å; K8-D23 IonicContact NZ-OD2 2.76Å; K8-D23 PolarHBondContact NZ-OD2 2.9Å; N19-D23 PolarHBondContact O-N 2.85Å; Q20-D23 PolarHBondContact O-N 2.8Å; D23-F25 PolarHBondContact O-N 3.33Å; D23-V26 WeakPolarHBondContact O-CB 3.21Å; D23-V26 PolarHBondContact O-N 3.03Å; D23-V26 VanDerWaalsContact O-N 3.14Å; D23-E27 WeakPolarHBondContact O-CG 3.46Å; D23-E27 PolarHBondContact O-N 2.79Å
24Y98.8Very high98Very high40 Ų4058.2 Ų58.216%0.15729%0.287CS..Hα-helixtrans-58.7-45.4171.3-176-100.5000112Q20 L21 V26 E27 Q28 K192 I195 D196Q20-Y24 PolarHBondContact O-N 3.25Å; L21-Y24 PolarHBondContact O-N 2.95Å; Y24-V26 VanDerWaalsContact C-N 3.29Å; Y24-V26 PolarHBondContact O-N 3.37Å; Y24-E27 PolarHBondContact O-N 3.1Å; Y24-Q28 HydrophobicContact CD1-CG 3.88Å; Y24-Q28 HydrophobicContact CD2-CG 4.3Å; Y24-Q28 HydrophobicContact CE1-CG 3.49Å; Y24-Q28 VanDerWaalsContact CE1-CG 3.49Å; Y24-Q28 HydrophobicContact CE2-CG 3.96Å; Y24-Q28 HydrophobicContact CG-CG 4.29Å; Y24-Q28 VanDerWaalsContact O-CG 3.28Å; Y24-Q28 WeakPolarHBondContact O-CG 3.5Å; Y24-Q28 PolarHBondContact O-N 3.17Å; Y24-Q28 PolarHBondContact OH-NE2 3.07Å; Y24-K192 HydrophobicContact CD1-CB 3.98Å; Y24-K192 HydrophobicContact CD1-CD 4.26Å; Y24-K192 HydrophobicContact CD1-CG 3.56Å; Y24-K192 HydrophobicContact CD2-CD 3.96Å; Y24-K192 HydrophobicContact CD2-CG 4.18Å; Y24-K192 HydrophobicContact CE1-CB 3.53Å; Y24-K192 HydrophobicContact CE1-CD 4.24Å; Y24-K192 HydrophobicContact CE1-CG 3.62Å; Y24-K192 HydrophobicContact CE2-CD 3.94Å; Y24-K192 HydrophobicContact CE2-CG 4.23Å; Y24-K192 HydrophobicContact CG-CD 4.1Å; Y24-K192 HydrophobicContact CG-CG 3.83Å; Y24-I195 HydrophobicContact CD1-CB 4.31Å; Y24-I195 HydrophobicContact CD1-CD1 4.16Å; Y24-I195 HydrophobicContact CD1-CG2 3.97Å; Y24-I195 HydrophobicContact CE1-CB 4.35Å; Y24-I195 HydrophobicContact CE1-CG2 4.12Å; Y24-D196 VanDerWaalsContact OH-CG 3.31Å; Y24-D196 PolarHBondContact OH-OD1 3.35Å; Y24-D196 PolarHBondContact OH-OD2 2.73Å
25F98.8Very high98Very high0 Ų058.1 Ų58.10%028%0.28CS..Hα-helixtrans-55.4-45.9174.4179.2-75.3000111.6V4 L21 S22 D23 Q28 W29 V89 V91 I136 I138 I195 V199V4-F25 HydrophobicContact CG1-CE1 3.94Å; L21-F25 PolarHBondContact O-N 2.71Å; S22-F25 WeakPolarHBondContact O-CB 3.43Å; S22-F25 PolarHBondContact O-N 3.24Å; D23-F25 PolarHBondContact O-N 3.33Å; F25-Q28 PolarHBondContact O-N 3.36Å; F25-W29 HydrophobicContact CD1-CB 4.38Å; F25-W29 HydrophobicContact CE1-CB 4.03Å; F25-W29 HydrophobicContact CE1-CD2 4.02Å; F25-W29 AromaticContact CE1-CE3 3.63Å; F25-W29 HydrophobicContact CE1-CE3 3.63Å; F25-W29 HydrophobicContact CE1-CG 4.22Å; F25-W29 HydrophobicContact CE1-CZ3 4.44Å; F25-W29 HydrophobicContact CE2-CE3 4.07Å; F25-W29 HydrophobicContact CE2-CZ3 4.39Å; F25-W29 HydrophobicContact CZ-CD2 4.08Å; F25-W29 AromaticContact CZ-CE3 3.24Å; F25-W29 HydrophobicContact CZ-CE3 3.24Å; F25-W29 AromaticContact CZ-CZ3 3.68Å; F25-W29 HydrophobicContact CZ-CZ3 3.68Å; F25-W29 VanDerWaalsContact O-CB 3.31Å; F25-W29 WeakPolarHBondContact O-CB 3.34Å; F25-W29 PolarHBondContact O-N 3.26Å; F25-V89 HydrophobicContact CZ-CG1 4.35Å; F25-V91 HydrophobicContact CD1-CG1 4.42Å; F25-V91 HydrophobicContact CD1-CG2 3.7Å; F25-V91 HydrophobicContact CD2-CG2 4.34Å; F25-V91 HydrophobicContact CE1-CG2 3.31Å; F25-V91 HydrophobicContact CE2-CG2 3.96Å; F25-V91 HydrophobicContact CG-CG1 4.34Å; F25-V91 HydrophobicContact CG-CG2 4.23Å; F25-V91 HydrophobicContact CZ-CG2 3.42Å; F25-V91 VanDerWaalsContact CZ-CG2 3.42Å; F25-I136 HydrophobicContact CE2-CB 4.4Å; F25-I136 HydrophobicContact CE2-CD1 4.07Å; F25-I136 HydrophobicContact CE2-CG1 4.07Å; F25-I136 HydrophobicContact CE2-CG2 4.41Å; F25-I136 HydrophobicContact CZ-CD1 4.1Å; F25-I138 HydrophobicContact CB-CD1 4.25Å; F25-I195 HydrophobicContact CB-CD1 4.47Å; F25-I195 HydrophobicContact CB-CG2 4.12Å; F25-I195 HydrophobicContact CD2-CG2 3.88Å; F25-I195 HydrophobicContact CG-CG2 4.39Å; F25-V199 HydrophobicContact CD2-CG2 4.18Å; F25-V199 HydrophobicContact CE2-CG2 4Å
26V98.6Very high98Very high12 Ų1249.8 Ų49.87%0.07325%0.249CC..Hα-helixtrans-61.9-44.6179.7167.90000111.4V6 S22 D23 Y24 W29 R30 I38V6-V26 HydrophobicContact CG2-CG2 3.78Å; S22-V26 WeakPolarHBondContact O-CG2 3.37Å; S22-V26 PolarHBondContact O-N 3.04Å; D23-V26 WeakPolarHBondContact O-CB 3.21Å; D23-V26 PolarHBondContact O-N 3.03Å; D23-V26 VanDerWaalsContact O-N 3.14Å; Y24-V26 VanDerWaalsContact C-N 3.29Å; Y24-V26 PolarHBondContact O-N 3.37Å; V26-W29 PolarHBondContact O-N 3.25Å; V26-R30 WeakPolarHBondContact O-CG 3.4Å; V26-R30 PolarHBondContact O-N 2.82Å; V26-I38 HydrophobicContact CG1-CD1 3.98Å; V26-I38 HydrophobicContact CG1-CG2 4.34Å; V26-I38 HydrophobicContact CG2-CG2 4.06Å
27E98.4Very high97.9Very high118 Ų11854.2 Ų54.255%0.55127%0.27SS*.Hα-helixtrans-58.8-53.4176.4-71.8170.1-177.600111D23 Y24 W29 R30 E31D23-E27 WeakPolarHBondContact O-CG 3.46Å; D23-E27 PolarHBondContact O-N 2.79Å; Y24-E27 PolarHBondContact O-N 3.1Å; E27-W29 VanDerWaalsContact C-N 3.34Å; E27-W29 PolarHBondContact O-N 3.04Å; E27-R30 PolarHBondContact O-N 3.41Å; E27-E31 PolarHBondContact O-N 3.3Å
28Q98.2Very high98Very high30 Ų3053.9 Ų53.914%0.1427%0.269CS..Hα-helixtrans-63.5-38.4-179.5-61.2-55.193.900112.3Y24 F25 E31 K32 D196 V199Y24-Q28 HydrophobicContact CD1-CG 3.88Å; Y24-Q28 HydrophobicContact CD2-CG 4.3Å; Y24-Q28 HydrophobicContact CE1-CG 3.49Å; Y24-Q28 VanDerWaalsContact CE1-CG 3.49Å; Y24-Q28 HydrophobicContact CE2-CG 3.96Å; Y24-Q28 HydrophobicContact CG-CG 4.29Å; Y24-Q28 VanDerWaalsContact O-CG 3.28Å; Y24-Q28 WeakPolarHBondContact O-CG 3.5Å; Y24-Q28 PolarHBondContact O-N 3.17Å; Y24-Q28 PolarHBondContact OH-NE2 3.07Å; F25-Q28 PolarHBondContact O-N 3.36Å; Q28-E31 PolarHBondContact O-N 2.61Å; Q28-K32 PolarHBondContact O-N 2.82Å; Q28-K32 VanDerWaalsContact O-N 3.17Å; Q28-D196 PolarHBondContact NE2-OD1 3.41Å; Q28-V199 HydrophobicContact CB-CG1 4.33Å; Q28-V199 HydrophobicContact CB-CG2 4.4Å
29W98.2Very high98Very high12 Ų1256 Ų565%0.04528%0.282CS..Hα-helixtrans-65.5-43.7178.2-164-79.8000111.4V4 F25 V26 E27 E31 K32 H33 D36 I38 V89 V199V4-W29 HydrophobicContact CG2-CD2 3.97Å; V4-W29 HydrophobicContact CG2-CG 4.07Å; V4-W29 HydrophobicContact CG2-CZ2 4.07Å; V4-W29 VanDerWaalsContact CG2-NE1 3.34Å; F25-W29 HydrophobicContact CD1-CB 4.38Å; F25-W29 HydrophobicContact CE1-CB 4.03Å; F25-W29 HydrophobicContact CE1-CD2 4.02Å; F25-W29 AromaticContact CE1-CE3 3.63Å; F25-W29 HydrophobicContact CE1-CE3 3.63Å; F25-W29 HydrophobicContact CE1-CG 4.22Å; F25-W29 HydrophobicContact CE1-CZ3 4.44Å; F25-W29 HydrophobicContact CE2-CE3 4.07Å; F25-W29 HydrophobicContact CE2-CZ3 4.39Å; F25-W29 HydrophobicContact CZ-CD2 4.08Å; F25-W29 AromaticContact CZ-CE3 3.24Å; F25-W29 HydrophobicContact CZ-CE3 3.24Å; F25-W29 AromaticContact CZ-CZ3 3.68Å; F25-W29 HydrophobicContact CZ-CZ3 3.68Å; F25-W29 VanDerWaalsContact O-CB 3.31Å; F25-W29 WeakPolarHBondContact O-CB 3.34Å; F25-W29 PolarHBondContact O-N 3.26Å; V26-W29 PolarHBondContact O-N 3.25Å; E27-W29 VanDerWaalsContact C-N 3.34Å; E27-W29 PolarHBondContact O-N 3.04Å; W29-E31 VanDerWaalsContact C-N 3.29Å; W29-E31 PolarHBondContact O-N 3.06Å; W29-K32 PolarHBondContact O-N 3.37Å; W29-H33 AromaticContact CD1-ND1 3.98Å; W29-H33 AromaticContact CD2-ND1 3.66Å; W29-H33 AromaticContact CE2-ND1 3.51Å; W29-H33 AromaticContact CG-ND1 3.97Å; W29-H33 AromaticContact CZ2-ND1 3.89Å; W29-H33 AromaticContact NE1-CG 3.9Å; W29-H33 AromaticContact NE1-ND1 3.7Å; W29-H33 WeakPolarHBondContact O-CA 2.9Å; W29-H33 WeakPolarHBondContact O-CB 3.18Å; W29-H33 PolarHBondContact O-N 2.95Å; W29-D36 PolarHBondContact NE1-OD2 3.29Å; W29-I38 HydrophobicContact CB-CD1 4.26Å; W29-I38 HydrophobicContact CG-CD1 4.49Å; W29-V89 HydrophobicContact CH2-CG1 4.21Å; W29-V89 HydrophobicContact CH2-CG2 3.82Å; W29-V89 HydrophobicContact CZ2-CG2 3.94Å; W29-V89 HydrophobicContact CZ3-CG1 4.39Å; W29-V199 HydrophobicContact CE3-CB 4.48Å; W29-V199 HydrophobicContact CE3-CG1 4.11Å; W29-V199 HydrophobicContact CE3-CG2 4.04Å
30R97.4Very high98Very high147 Ų14759 Ų5956%0.55530%0.3SS*.Hα-helixtrans-63.4-36.3176.6-74.1-179.4177.91721.3112.4V26 E27 S34 I38V26-R30 WeakPolarHBondContact O-CG 3.4Å; V26-R30 PolarHBondContact O-N 2.82Å; E27-R30 PolarHBondContact O-N 3.41Å; R30-S34 VanDerWaalsContact O-CA 3.24Å; R30-S34 WeakPolarHBondContact O-CA 3.18Å; R30-S34 WeakPolarHBondContact O-CB 3.27Å; R30-S34 PolarHBondContact O-N 3.37Å; R30-I38 HydrophobicContact CG-CD1 3.53Å
31E97.1Very high98Very high148 Ų14856.9 Ų56.969%0.69229%0.289SS*.Hα-helixtrans-65.1-44.5178.5-169.6179.5175.600111.7E27 Q28 W29E27-E31 PolarHBondContact O-N 3.3Å; Q28-E31 PolarHBondContact O-N 2.61Å; W29-E31 VanDerWaalsContact C-N 3.29Å; W29-E31 PolarHBondContact O-N 3.06Å
32K96Very high98Very high95 Ų9558.6 Ų58.641%0.41330%0.298SS..Hα-helixtrans-87.1-27.6-177.5-59.1-160.3-161.4170.90114.5Q28 W29 D196 V199Q28-K32 PolarHBondContact O-N 2.82Å; Q28-K32 VanDerWaalsContact O-N 3.17Å; W29-K32 PolarHBondContact O-N 3.37Å; K32-D196 PolarHBondContact NZ-O 2.72Å; K32-V199 HydrophobicContact CB-CG1 4.3Å; K32-V199 HydrophobicContact CD-CG1 3.97Å; K32-V199 HydrophobicContact CG-CG1 4.25Å
33H96Very high98Very high61 Ų6158.6 Ų58.628%0.28230%0.298SS..  trans-130.257.1-174.3-48.3107.1000110.6W29 A35 D36 V199W29-H33 AromaticContact CD1-ND1 3.98Å; W29-H33 AromaticContact CD2-ND1 3.66Å; W29-H33 AromaticContact CE2-ND1 3.51Å; W29-H33 AromaticContact CG-ND1 3.97Å; W29-H33 AromaticContact CZ2-ND1 3.89Å; W29-H33 AromaticContact NE1-CG 3.9Å; W29-H33 AromaticContact NE1-ND1 3.7Å; W29-H33 WeakPolarHBondContact O-CA 2.9Å; W29-H33 WeakPolarHBondContact O-CB 3.18Å; W29-H33 PolarHBondContact O-N 2.95Å; H33-A35 PolarHBondContact O-N 3.07Å; H33-D36 HydrophobicContact CB-CB 4.16Å; H33-D36 WeakPolarHBondContact CB-OD2 3.46Å; H33-D36 IonicContact CG-OD2 3.73Å; H33-D36 WeakPolarHBondContact O-CB 3.32Å; H33-D36 PolarHBondContact O-N 3.47Å; H33-V199 PolarHBondContact CE1-O 2.93Å; H33-V199 VanDerWaalsContact CE1-O 3.25Å
34S95.4Very high98Very high110 Ų11057.3 Ų57.377%0.76930%0.296SS*.THydrogen-bonded Turntrans-60.9-16.7-171.861.30000115.8R30R30-S34 VanDerWaalsContact O-CA 3.24Å; R30-S34 WeakPolarHBondContact O-CA 3.18Å; R30-S34 WeakPolarHBondContact O-CB 3.27Å; R30-S34 PolarHBondContact O-N 3.37Å
35A97.2Very high98Very high61 Ų6158.8 Ų58.850%0.50432%0.316SS..THydrogen-bonded Turntrans-83-18.5174.200000113.2M1 H33M1-A35 HydrophobicContact CE-CB 4.18Å; M1-A35 VanDerWaalsContact CE-O 3.28Å; M1-A35 WeakPolarHBondContact CE-O 3.49Å; M1-A35 VanDerWaalsContact CG-O 3.28Å; M1-A35 WeakPolarHBondContact CG-O 3.4Å; H33-A35 PolarHBondContact O-N 3.07Å
36D97.8Very high98Very high28 Ų2863.5 Ų63.515%0.1534%0.342CS..SBendtrans-75.4144.6-176-72.3-1.3000111.8M1 S2 W29 H33M1-D36 VanDerWaalsContact CA-OD1 3.28Å; M1-D36 WeakPolarHBondContact CA-OD1 3.4Å; S2-D36 PolarHBondContact N-OD1 3.24Å; S2-D36 WeakPolarHBondContact O-CA 3.42Å; S2-D36 WeakPolarHBondContact O-CB 3.38Å; W29-D36 PolarHBondContact NE1-OD2 3.29Å; H33-D36 HydrophobicContact CB-CB 4.16Å; H33-D36 WeakPolarHBondContact CB-OD2 3.46Å; H33-D36 IonicContact CG-OD2 3.73Å; H33-D36 WeakPolarHBondContact O-CB 3.32Å; H33-D36 PolarHBondContact O-N 3.47Å
37E98.2Very high98Very high93 Ų9367.6 Ų67.644%0.43537%0.369SS..EExtended strand (participates in β ladder)trans-89142.1177-65.8173.8-162.900110.3S2 K3 V4S2-E37 PolarHBondContact O-N 2.93Å; K3-E37 WeakPolarHBondContact CA-O 3.36Å; K3-E37 WeakPolarHBondContact CE-OE2 3.23Å; K3-E37 HydrophobicContact CG-CB 4.28Å; K3-E37 IonicContact NZ-OE1 3.23Å; K3-E37 IonicContact NZ-OE2 3.57Å; K3-E37 PolarHBondContact NZ-OE2 3.35Å; V4-E37 PolarHBondContact N-O 3.39Å
38I98.7Very high98Very high30 Ų3062.5 Ų62.515%0.15435%0.345CS..EExtended strand (participates in β ladder)trans-124.9120.2178.6-55.5-175.1000109.5V4 V6 V26 W29 R30 V40V4-I38 HydrophobicContact CB-CG1 4.13Å; V4-I38 HydrophobicContact CB-CG2 4.44Å; V4-I38 HydrophobicContact CG2-CG1 4.34Å; V4-I38 WeakPolarHBondContact O-CA 3.45Å; V6-I38 HydrophobicContact CG2-CG2 4.03Å; V26-I38 HydrophobicContact CG1-CD1 3.98Å; V26-I38 HydrophobicContact CG1-CG2 4.34Å; V26-I38 HydrophobicContact CG2-CG2 4.06Å; W29-I38 HydrophobicContact CB-CD1 4.26Å; W29-I38 HydrophobicContact CG-CD1 4.49Å; R30-I38 HydrophobicContact CG-CD1 3.53Å; I38-V40 HydrophobicContact CG2-CG2 4.2Å
39T98.9Very high98Very high46 Ų4663.3 Ų63.328%0.28235%0.353SS..EExtended strand (participates in β ladder)trans-103.5130.5171.3-56.90000108.9V4 L5 V6 H87V4-T39 PolarHBondContact O-N 2.89Å; L5-T39 CarbonylContact C-O 3.6Å; L5-T39 WeakPolarHBondContact CA-O 3.45Å; L5-T39 HydrophobicContact CD1-CG2 4.05Å; V6-T39 PolarHBondContact N-O 3.37Å; T39-H87 VanDerWaalsContact CB-NE2 3.26Å; T39-H87 WeakPolarHBondContact CB-NE2 3.38Å; T39-H87 PolarHBondContact OG1-CE1 2.95Å; T39-H87 PolarHBondContact OG1-NE2 2.82Å
40V98.8Very high98Very high68 Ų6867.2 Ų67.241%0.41238%0.378SS..EExtended strand (participates in β ladder)trans-115.7120.7175.9-175.50000108.8V6 K8 I38V6-V40 HydrophobicContact CB-CG1 4.42Å; V6-V40 HydrophobicContact CB-CG2 4.18Å; V6-V40 HydrophobicContact CG2-CG2 4.48Å; V6-V40 WeakPolarHBondContact O-CA 3.36Å; K8-V40 HydrophobicContact CD-CG1 4.27Å; K8-V40 HydrophobicContact CG-CG1 4.41Å; I38-V40 HydrophobicContact CG2-CG2 4.2Å
41R98.9Very high98.1Very high34 Ų3462.7 Ų62.713%0.12837%0.365CS..EExtended strand (participates in β ladder)trans-112114.2170.1-179.4174.3-63.9-93-3.5109.1V6 L7 K8 L43 E79 E83V6-R41 PolarHBondContact O-N 3.35Å; L7-R41 WeakPolarHBondContact CA-O 3.23Å; L7-R41 HydrophobicContact CD2-CB 3.99Å; L7-R41 HydrophobicContact CD2-CG 4.5Å; K8-R41 PolarHBondContact N-O 2.86Å; R41-L43 HydrophobicContact CG-CD2 3.86Å; R41-E79 IonicContact CZ-OE1 3.53Å; R41-E79 IonicContact NH1-OE1 2.81Å; R41-E79 PolarHBondContact NH1-OE1 2.86Å; R41-E79 VanDerWaalsContact NH1-OE1 3.12Å; R41-E79 IonicContact NH2-OE1 3.57Å; R41-E79 PolarHBondContact NH2-OE1 2.95Å; R41-E83 IonicContact CZ-OE1 2.67Å; R41-E83 IonicContact CZ-OE2 2.71Å; R41-E83 IonicContact NE-OE1 3.02Å; R41-E83 PolarHBondContact NE-OE1 3.32Å; R41-E83 IonicContact NE-OE2 4Å; R41-E83 PolarHBondContact NE-OE2 3Å; R41-E83 IonicContact NH2-OE1 3.33Å; R41-E83 PolarHBondContact NH2-OE1 2.72Å; R41-E83 IonicContact NH2-OE2 3.75Å; R41-E83 PolarHBondContact NH2-OE2 3.32Å
42D98.9Very high98.2Very high36 Ų3658.2 Ų58.219%0.19335%0.345CS..EExtended strand (participates in β ladder)trans-93.1107.2173.1-169.1-42000109.8K8 A44 A45 N46K8-D42 HydrophobicContact CB-CB 4.2Å; D42-A44 VanDerWaalsContact C-N 3.27Å; D42-A44 PolarHBondContact O-N 2.91Å; D42-A44 WeakPolarHBondContact OD1-CA 3.4Å; D42-A44 WeakPolarHBondContact OD1-CB 3.49Å; D42-A44 PolarHBondContact OD1-N 3.37Å; D42-A45 HydrophobicContact CB-CB 3.97Å; D42-A45 PolarHBondContact O-N 3.4Å; D42-A45 PolarHBondContact OD1-N 3.02Å; D42-N46 WeakPolarHBondContact O-CB 3.43Å; D42-N46 PolarHBondContact O-N 2.69Å; D42-N46 PolarHBondContact O-ND2 3.06Å
43L98.9Very high98.3Very high0 Ų057.1 Ų57.10%036%0.361CS..THydrogen-bonded Turntrans-76.5-12-176.6-56.1173.3000113L7 K8 R41 P47 I48 Q104 L105 Y108L7-L43 HydrophobicContact CB-CD1 4.46Å; K8-L43 VanDerWaalsContact O-CB 3.29Å; K8-L43 WeakPolarHBondContact O-CB 3.26Å; K8-L43 WeakPolarHBondContact O-CG 3.47Å; K8-L43 PolarHBondContact O-N 2.92Å; R41-L43 HydrophobicContact CG-CD2 3.86Å; L43-P47 WeakPolarHBondContact O-CA 3.5Å; L43-I48 HydrophobicContact CD2-CD1 4.31Å; L43-I48 HydrophobicContact CD2-CG1 3.93Å; L43-Q104 HydrophobicContact CB-CB 4.01Å; L43-Q104 WeakPolarHBondContact O-CG 3.39Å; L43-L105 HydrophobicContact CD1-CD1 3.96Å; L43-Y108 HydrophobicContact CD1-CG 4.11Å; L43-Y108 HydrophobicContact CD2-CD2 3.83Å; L43-Y108 HydrophobicContact CD2-CG 4.18Å
44A98.6Very high98.4Very high35 Ų3557.1 Ų57.129%0.28936%0.361SS..THydrogen-bonded Turntrans-87.7-41.7170.800000110.7S10 D42 Q104S10-A44 WeakPolarHBondContact O-CB 3.47Å; D42-A44 VanDerWaalsContact C-N 3.27Å; D42-A44 PolarHBondContact O-N 2.91Å; D42-A44 WeakPolarHBondContact OD1-CA 3.4Å; D42-A44 WeakPolarHBondContact OD1-CB 3.49Å; D42-A44 PolarHBondContact OD1-N 3.37Å; A44-Q104 HydrophobicContact CB-CG 4.1Å
45A98.5Very high98.5Very high70 Ų7052 Ų5258%0.57933%0.325SS*.THydrogen-bonded Turntrans-74.4-33.1176.700000113D42 P47D42-A45 HydrophobicContact CB-CB 3.97Å; D42-A45 PolarHBondContact O-N 3.4Å; D42-A45 PolarHBondContact OD1-N 3.02Å; A45-P47 WeakPolarHBondContact O-CD 3.34Å
46N98.6Very high98.5Very high99 Ų9951.1 Ų51.153%0.52931%0.313SS..SBendtrans-120.179.2176.2-57.3-82.6000108.8D42D42-N46 WeakPolarHBondContact O-CB 3.43Å; D42-N46 PolarHBondContact O-N 2.69Å; D42-N46 PolarHBondContact O-ND2 3.06Å
47P98.7Very high98.5Very high99 Ų9950.9 Ų50.964%0.64332%0.317SS*.PPolyproline II helixtrans-67.8138.7-169.827.2-35000112.7L43 A45L43-P47 WeakPolarHBondContact O-CA 3.5Å; A45-P47 WeakPolarHBondContact O-CD 3.34Å
48I98.8Very high98.4Very high10 Ų1046.6 Ų46.65%0.05130%0.298CS..PPolyproline II helixtrans-88.9135.5171.7-50.2-52.9000108.6L43 L76 L80 N107 L111L43-I48 HydrophobicContact CD2-CD1 4.31Å; L43-I48 HydrophobicContact CD2-CG1 3.93Å; I48-L76 HydrophobicContact CD1-CD1 4.37Å; I48-L76 HydrophobicContact CD1-CD2 4.25Å; I48-L76 HydrophobicContact CG2-CD2 4.3Å; I48-L80 HydrophobicContact CD1-CD1 4.08Å; I48-L80 HydrophobicContact CD1-CD2 4.15Å; I48-L80 HydrophobicContact CG1-CD1 4.49Å; I48-L80 HydrophobicContact CG2-CD1 4.33Å; I48-N107 HydrophobicContact CB-CB 3.9Å; I48-N107 HydrophobicContact CG2-CB 4.07Å; I48-N107 PolarHBondContact O-ND2 2.92Å; I48-L111 HydrophobicContact CG2-CB 4.49Å; I48-L111 HydrophobicContact CG2-CD1 3.5Å; I48-L111 VanDerWaalsContact CG2-CD1 3.5Å; I48-L111 HydrophobicContact CG2-CG 3.82Å
49P98.7Very high98.3Very high48 Ų4846.1 Ų46.131%0.31230%0.295SS..PPolyproline II helixtrans-62.7152.7-178.327.6-36.3000111.8L55 L76 L111P49-L55 HydrophobicContact CB-CD1 3.81Å; P49-L55 HydrophobicContact CG-CD1 3.87Å; P49-L76 HydrophobicContact CG-CD2 4.28Å; P49-L111 HydrophobicContact CG-CD1 4.25Å
50V98.8Very high98Very high93 Ų9351 Ų5156%0.56431%0.309SS*.PPolyproline II helixtrans-66134.8172.7174.80000109.1D52V50-D52 PolarHBondContact O-N 3.09Å
51L98.8Very high97.4Very high53 Ų5353.6 Ų53.628%0.27733%0.327SS..  trans-7098.4173.1-173.569.7000110.2L55 V56 L59 D110 L111L51-L55 HydrophobicContact CD1-CB 4.26Å; L51-V56 HydrophobicContact CD1-CB 4.05Å; L51-V56 HydrophobicContact CD1-CG2 4.5Å; L51-V56 HydrophobicContact CD2-CG2 4.44Å; L51-V56 HydrophobicContact CG-CB 4.32Å; L51-L59 HydrophobicContact CD1-CD1 3.69Å; L51-D110 HydrophobicContact CB-CB 3.84Å; L51-D110 HydrophobicContact CD2-CB 3.9Å; L51-D110 HydrophobicContact CG-CB 4.41Å; L51-L111 HydrophobicContact CD1-CD2 4.1Å
52D98.5Very high96.9Very high54 Ų5455.7 Ų55.729%0.28935%0.347SS..  trans-99.9-179.8176.270.824.7000112.2V50 E54 L55 V56 R69V50-D52 PolarHBondContact O-N 3.09Å; D52-E54 PolarHBondContact O-N 3.49Å; D52-E54 WeakPolarHBondContact OD1-CA 3.24Å; D52-E54 WeakPolarHBondContact OD1-CB 3.18Å; D52-E54 PolarHBondContact OD1-N 2.81Å; D52-L55 PolarHBondContact O-N 3.13Å; D52-L55 WeakPolarHBondContact OD1-CG 3.42Å; D52-L55 PolarHBondContact OD1-N 2.95Å; D52-V56 WeakPolarHBondContact O-CG1 3.48Å; D52-V56 PolarHBondContact O-N 3.13Å; D52-R69 IonicContact OD2-CZ 3.12Å; D52-R69 IonicContact OD2-NH1 2.76Å; D52-R69 PolarHBondContact OD2-NH1 3.19Å; D52-R69 IonicContact OD2-NH2 3.53Å; D52-R69 PolarHBondContact OD2-NH2 2.85Å
53G97.9Very high96.5Very high71 Ų7162.3 Ų62.373%0.73238%0.382SS*.THydrogen-bonded Turntrans-64.1-2418000000114.4V56G53-V56 WeakPolarHBondContact O-CG1 3.37Å
54E98.1Very high96.3Very high61 Ų6165 Ų6529%0.28540%0.404SS..THydrogen-bonded Turntrans-78.8-51.7174.4179.4177.1-179.400110D52 V56 G57 T67 R69 Q70D52-E54 PolarHBondContact O-N 3.49Å; D52-E54 WeakPolarHBondContact OD1-CA 3.24Å; D52-E54 WeakPolarHBondContact OD1-CB 3.18Å; D52-E54 PolarHBondContact OD1-N 2.81Å; E54-V56 PolarHBondContact O-N 2.8Å; E54-G57 PolarHBondContact O-N 2.84Å; E54-T67 WeakPolarHBondContact OE1-CB 3.33Å; E54-T67 PolarHBondContact OE1-OG1 2.88Å; E54-R69 IonicContact OE2-CZ 2.74Å; E54-R69 IonicContact OE2-NE 3.48Å; E54-R69 IonicContact OE2-NH1 3.45Å; E54-R69 PolarHBondContact OE2-NH1 3.45Å; E54-Q70 HydrophobicContact CG-CG 3.91Å; E54-Q70 WeakPolarHBondContact O-CG 3.33Å; E54-Q70 PolarHBondContact O-NE2 3.33Å
55L98.3Very high96.2Very high4 Ų469.5 Ų69.52%0.02143%0.43CS..Hα-helixtrans-67.9-32.3-174.2-61-162.6000113.1P49 L51 D52 G57 A58 R69 A73P49-L55 HydrophobicContact CB-CD1 3.81Å; P49-L55 HydrophobicContact CG-CD1 3.87Å; L51-L55 HydrophobicContact CD1-CB 4.26Å; D52-L55 PolarHBondContact O-N 3.13Å; D52-L55 WeakPolarHBondContact OD1-CG 3.42Å; D52-L55 PolarHBondContact OD1-N 2.95Å; L55-G57 PolarHBondContact O-N 3.38Å; L55-G57 VanDerWaalsContact O-N 3.16Å; L55-A58 VanDerWaalsContact O-CB 3.25Å; L55-A58 WeakPolarHBondContact O-CB 3.43Å; L55-A58 PolarHBondContact O-N 3.1Å; L55-R69 HydrophobicContact CD2-CB 4.12Å; L55-A73 HydrophobicContact CB-CB 4.44Å; L55-A73 HydrophobicContact CD1-CB 4.08Å; L55-A73 HydrophobicContact CD2-CB 3.75Å; L55-A73 HydrophobicContact CG-CB 4.3Å
56V97.8Very high96.1Very high41 Ų4168.4 Ų68.425%0.24842%0.415CS..Hα-helixtrans-62-23.2174.374.20000112.3L51 D52 G53 E54 A58 R60L51-V56 HydrophobicContact CD1-CB 4.05Å; L51-V56 HydrophobicContact CD1-CG2 4.5Å; L51-V56 HydrophobicContact CD2-CG2 4.44Å; L51-V56 HydrophobicContact CG-CB 4.32Å; D52-V56 WeakPolarHBondContact O-CG1 3.48Å; D52-V56 PolarHBondContact O-N 3.13Å; G53-V56 WeakPolarHBondContact O-CG1 3.37Å; E54-V56 PolarHBondContact O-N 2.8Å; V56-A58 VanDerWaalsContact C-N 3.32Å; V56-R60 PolarHBondContact O-NH1 3.37Å
57G96.8Very high96.1Very high23 Ų2366.1 Ų66.124%0.23740%0.404CS..Hα-helixtrans-63.8-35.9171.100000112.9E54 L55 L59E54-G57 PolarHBondContact O-N 2.84Å; L55-G57 PolarHBondContact O-N 3.38Å; L55-G57 VanDerWaalsContact O-N 3.16Å; G57-L59 VanDerWaalsContact C-N 3.31Å; G57-L59 PolarHBondContact O-N 3.31Å
58A96.8Very high96.1Very high3 Ų365.7 Ų65.73%0.02540%0.402CS..Hα-helixtrans-68.9-26.5-178.600000113.7L55 V56 R60 Q70 L74L55-A58 VanDerWaalsContact O-CB 3.25Å; L55-A58 WeakPolarHBondContact O-CB 3.43Å; L55-A58 PolarHBondContact O-N 3.1Å; V56-A58 VanDerWaalsContact C-N 3.32Å; A58-R60 VanDerWaalsContact C-N 3.33Å; A58-Q70 HydrophobicContact CB-CB 3.76Å; A58-Q70 HydrophobicContact CB-CG 4.05Å; A58-Q70 VanDerWaalsContact CB-O 3.28Å; A58-Q70 WeakPolarHBondContact CB-O 3.41Å; A58-L74 HydrophobicContact CB-CB 4.32Å
59L96.7Very high96Very high20 Ų2070.5 Ų70.511%0.10542%0.419CS..THydrogen-bonded Turntrans-86.6-4.4-172.7-52.1-172.8000113.5L51 G57 D110 L111 R114L51-L59 HydrophobicContact CD1-CD1 3.69Å; G57-L59 VanDerWaalsContact C-N 3.31Å; G57-L59 PolarHBondContact O-N 3.31Å; L59-D110 WeakPolarHBondContact CD1-O 3.44Å; L59-L111 HydrophobicContact CD1-CD2 3.99Å; L59-L111 HydrophobicContact CD2-CD2 4.28Å; L59-R114 HydrophobicContact CB-CG 4.07Å
60R91.2Very high96Very high150 Ų15069.5 Ų69.557%0.56641%0.41SS*.SBendtrans-98.9137.9177.5-61.2-171.5-174.591.5-2.7110V56 A58 S62V56-R60 PolarHBondContact O-NH1 3.37Å; A58-R60 VanDerWaalsContact C-N 3.33Å; R60-S62 PolarHBondContact O-N 2.84Å; R60-S62 VanDerWaalsContact O-N 3.15Å
61P86.9Confident96Very high121 Ų12170.4 Ų70.479%0.78641%0.408SS*.  trans-58.2120.5169-17.929.6000109.5
62S88.6Confident96Very high79 Ų7974.3 Ų74.355%0.55243%0.425SS*.  trans-155.9145.3179.1-168.60000110.8R60 A64R60-S62 PolarHBondContact O-N 2.84Å; R60-S62 VanDerWaalsContact O-N 3.15Å; S62-A64 VanDerWaalsContact C-N 3.27Å; S62-A64 WeakPolarHBondContact OG-CB 3.44Å; S62-A64 PolarHBondContact OG-N 2.83Å
63D90.2Very high96Very high175 Ų17571.9 Ų71.994%0.93641%0.413SS*.  trans-86.4-1.9171.8-54-31.9000112
64A94.7Very high96Very high56 Ų5670.7 Ų70.746%0.46339%0.389SS..SBendtrans-66.7137.7177.800000110.6S62 L66S62-A64 VanDerWaalsContact C-N 3.27Å; S62-A64 WeakPolarHBondContact OG-CB 3.44Å; S62-A64 PolarHBondContact OG-N 2.83Å; A64-L66 PolarHBondContact O-N 3.16Å
65P96.4Very high96Very high129 Ų12970.7 Ų70.784%0.83840%0.4SS*.PPolyproline II helixtrans-57.4126.8174.2-23.533.2000111.1
66L97.3Very high96Very high47 Ų4772.3 Ų72.325%0.24641%0.408CS..PPolyproline II helixtrans-80.5144175.6-64.7-175.7000111A64 Q70 Q71 L74A64-L66 PolarHBondContact O-N 3.16Å; L66-Q70 HydrophobicContact CB-CB 3.82Å; L66-Q70 HydrophobicContact CD1-CB 4.43Å; L66-Q70 HydrophobicContact CD2-CB 4.06Å; L66-Q70 HydrophobicContact CG-CB 4.31Å; L66-Q71 HydrophobicContact CB-CG 3.71Å; L66-Q71 HydrophobicContact CD1-CG 4.45Å; L66-Q71 PolarHBondContact O-NE2 2.82Å; L66-L74 HydrophobicContact CD1-CB 4.45Å; L66-L74 HydrophobicContact CD1-CD2 3.72Å
67T98.1Very high96.1Very high51 Ų5170.3 Ų70.331%0.31340%0.396SS..PPolyproline II helixtrans-65.3161.8166.972.90000110.5E54 R69 Q70 Q71E54-T67 WeakPolarHBondContact OE1-CB 3.33Å; E54-T67 PolarHBondContact OE1-OG1 2.88Å; T67-R69 VanDerWaalsContact C-N 3.29Å; T67-R69 PolarHBondContact O-N 3Å; T67-Q70 WeakPolarHBondContact O-CB 3.48Å; T67-Q70 PolarHBondContact O-N 3.23Å; T67-Q70 WeakPolarHBondContact OG1-CG 3.41Å; T67-Q70 PolarHBondContact OG1-N 3.36Å; T67-Q70 VanDerWaalsContact OG1-N 3.16Å; T67-Q71 WeakPolarHBondContact O-CG 3.29Å; T67-Q71 PolarHBondContact O-N 2.83Å
68P98.4Very high96.1Very high91 Ų9172.9 Ų72.959%0.59140%0.404SS*.Hα-helixtrans-54-42.9175-28.236.4000113.3Q70 Q71 E72P68-Q70 VanDerWaalsContact C-N 3.34Å; P68-Q70 PolarHBondContact O-N 3.01Å; P68-Q71 WeakPolarHBondContact O-CB 3.46Å; P68-Q71 PolarHBondContact O-N 3.19Å; P68-E72 WeakPolarHBondContact O-CG 3.41Å; P68-E72 PolarHBondContact O-N 3.13Å
69R98.3Very high96.2Very high110 Ų11077.3 Ų77.342%0.41543%0.425SS..Hα-helixtrans-63.4-38.8176.3-69.9-177.766.2-148.7-2.3112.4D52 E54 L55 T67 A73D52-R69 IonicContact OD2-CZ 3.12Å; D52-R69 IonicContact OD2-NH1 2.76Å; D52-R69 PolarHBondContact OD2-NH1 3.19Å; D52-R69 IonicContact OD2-NH2 3.53Å; D52-R69 PolarHBondContact OD2-NH2 2.85Å; E54-R69 IonicContact OE2-CZ 2.74Å; E54-R69 IonicContact OE2-NE 3.48Å; E54-R69 IonicContact OE2-NH1 3.45Å; E54-R69 PolarHBondContact OE2-NH1 3.45Å; L55-R69 HydrophobicContact CD2-CB 4.12Å; T67-R69 VanDerWaalsContact C-N 3.29Å; T67-R69 PolarHBondContact O-N 3Å; R69-A73 WeakPolarHBondContact O-CB 3.26Å; R69-A73 PolarHBondContact O-N 3.37Å
70Q98.4Very high96.4Very high27 Ų2776.4 Ų76.413%0.12642%0.42CS..Hα-helixtrans-67.1-38.8176.2-74.9176.1-27.400111.9E54 A58 L66 T67 P68 A73 L74E54-Q70 HydrophobicContact CG-CG 3.91Å; E54-Q70 WeakPolarHBondContact O-CG 3.33Å; E54-Q70 PolarHBondContact O-NE2 3.33Å; A58-Q70 HydrophobicContact CB-CB 3.76Å; A58-Q70 HydrophobicContact CB-CG 4.05Å; A58-Q70 VanDerWaalsContact CB-O 3.28Å; A58-Q70 WeakPolarHBondContact CB-O 3.41Å; L66-Q70 HydrophobicContact CB-CB 3.82Å; L66-Q70 HydrophobicContact CD1-CB 4.43Å; L66-Q70 HydrophobicContact CD2-CB 4.06Å; L66-Q70 HydrophobicContact CG-CB 4.31Å; T67-Q70 WeakPolarHBondContact O-CB 3.48Å; T67-Q70 PolarHBondContact O-N 3.23Å; T67-Q70 WeakPolarHBondContact OG1-CG 3.41Å; T67-Q70 PolarHBondContact OG1-N 3.36Å; T67-Q70 VanDerWaalsContact OG1-N 3.16Å; P68-Q70 VanDerWaalsContact C-N 3.34Å; P68-Q70 PolarHBondContact O-N 3.01Å; Q70-A73 PolarHBondContact O-N 3.37Å; Q70-L74 WeakPolarHBondContact O-CB 3.29Å; Q70-L74 PolarHBondContact O-N 3.28Å
71Q98Very high96.7Very high112 Ų11269.5 Ų69.552%0.52339%0.394SS..Hα-helixtrans-62.7-46.5175.1-68.1172.6-12.400111.3L66 T67 P68 L74 A75L66-Q71 HydrophobicContact CB-CG 3.71Å; L66-Q71 HydrophobicContact CD1-CG 4.45Å; L66-Q71 PolarHBondContact O-NE2 2.82Å; T67-Q71 WeakPolarHBondContact O-CG 3.29Å; T67-Q71 PolarHBondContact O-N 2.83Å; P68-Q71 WeakPolarHBondContact O-CB 3.46Å; P68-Q71 PolarHBondContact O-N 3.19Å; Q71-L74 PolarHBondContact O-N 3.4Å; Q71-A75 WeakPolarHBondContact O-CB 3.44Å; Q71-A75 PolarHBondContact O-N 3.36Å
72E98.4Very high97.3Very high135 Ų13566.6 Ų66.663%0.63138%0.38SS*.Hα-helixtrans-60.1-45.4175.4-71.3168.9-168.600111.8P68 A75 L76P68-E72 WeakPolarHBondContact O-CG 3.41Å; P68-E72 PolarHBondContact O-N 3.13Å; E72-A75 PolarHBondContact O-N 3.45Å; E72-L76 WeakPolarHBondContact O-CB 3.38Å; E72-L76 PolarHBondContact O-N 2.93Å
73A98.4Very high97.8Very high4 Ų464.2 Ų64.23%0.03336%0.361CS..Hα-helixtrans-67-36.5178.900000113L55 R69 Q70 S77L55-A73 HydrophobicContact CB-CB 4.44Å; L55-A73 HydrophobicContact CD1-CB 4.08Å; L55-A73 HydrophobicContact CD2-CB 3.75Å; L55-A73 HydrophobicContact CG-CB 4.3Å; R69-A73 WeakPolarHBondContact O-CB 3.26Å; R69-A73 PolarHBondContact O-N 3.37Å; Q70-A73 PolarHBondContact O-N 3.37Å; A73-S77 VanDerWaalsContact O-CB 3.25Å; A73-S77 WeakPolarHBondContact O-CB 3.37Å; A73-S77 PolarHBondContact O-N 2.93Å
74L98.1Very high98.2Very high45 Ų4556.1 Ų56.124%0.23632%0.317CS..Hα-helixtrans-66.3-47.2174.6177.657.3000111A58 L66 Q70 Q71 L76 S77 D78A58-L74 HydrophobicContact CB-CB 4.32Å; L66-L74 HydrophobicContact CD1-CB 4.45Å; L66-L74 HydrophobicContact CD1-CD2 3.72Å; Q70-L74 WeakPolarHBondContact O-CB 3.29Å; Q70-L74 PolarHBondContact O-N 3.28Å; Q71-L74 PolarHBondContact O-N 3.4Å; L74-L76 VanDerWaalsContact C-N 3.33Å; L74-L76 PolarHBondContact O-N 2.82Å; L74-S77 WeakPolarHBondContact O-CB 3.22Å; L74-S77 PolarHBondContact O-N 3.19Å; L74-S77 VanDerWaalsContact O-N 3.15Å; L74-D78 PolarHBondContact O-N 3.21Å
75A98.3Very high98.4Very high61 Ų6157.2 Ų57.250%0.50431%0.312SS..Hα-helixtrans-60-43.7177.400000111.8Q71 E72 D78 E79Q71-A75 WeakPolarHBondContact O-CB 3.44Å; Q71-A75 PolarHBondContact O-N 3.36Å; E72-A75 PolarHBondContact O-N 3.45Å; A75-D78 PolarHBondContact O-N 3.46Å; A75-E79 PolarHBondContact O-N 2.8Å
76L98.8Very high98.5Very high38 Ų3853.9 Ų53.920%0.19929%0.294CS..Hα-helixtrans-62.2-45.5173.7177.860.4000111.3I48 P49 E72 L74 D78 E79 L80 L111I48-L76 HydrophobicContact CD1-CD1 4.37Å; I48-L76 HydrophobicContact CD1-CD2 4.25Å; I48-L76 HydrophobicContact CG2-CD2 4.3Å; P49-L76 HydrophobicContact CG-CD2 4.28Å; E72-L76 WeakPolarHBondContact O-CB 3.38Å; E72-L76 PolarHBondContact O-N 2.93Å; L74-L76 VanDerWaalsContact C-N 3.33Å; L74-L76 PolarHBondContact O-N 2.82Å; L76-D78 VanDerWaalsContact C-N 3.31Å; L76-D78 PolarHBondContact O-N 3.35Å; L76-E79 WeakPolarHBondContact O-CB 3.39Å; L76-E79 PolarHBondContact O-N 2.92Å; L76-L80 HydrophobicContact CD1-CD1 4.35Å; L76-L80 HydrophobicContact CD1-CD2 4.25Å; L76-L80 HydrophobicContact CD1-CG 4.1Å; L76-L80 HydrophobicContact CG-CD1 4.18Å; L76-L80 HydrophobicContact CG-CG 4.36Å; L76-L80 VanDerWaalsContact O-CG 3.26Å; L76-L80 WeakPolarHBondContact O-CG 3.37Å; L76-L80 PolarHBondContact O-N 2.79Å; L76-L111 HydrophobicContact CD2-CD1 3.93Å; L76-L111 HydrophobicContact CG-CD1 4.19Å
77S98.8Very high98.6Very high0 Ų052.1 Ų52.10%029%0.285CS..Hα-helixtrans-58.8-42.7176.9176.40000112A73 L74 L80 I81 L111 R114A73-S77 VanDerWaalsContact O-CB 3.25Å; A73-S77 WeakPolarHBondContact O-CB 3.37Å; A73-S77 PolarHBondContact O-N 2.93Å; L74-S77 WeakPolarHBondContact O-CB 3.22Å; L74-S77 PolarHBondContact O-N 3.19Å; L74-S77 VanDerWaalsContact O-N 3.15Å; S77-L80 PolarHBondContact O-N 3.48Å; S77-I81 WeakPolarHBondContact O-CB 3.46Å; S77-I81 WeakPolarHBondContact O-CD1 3.42Å; S77-I81 WeakPolarHBondContact O-CG1 3.39Å; S77-I81 PolarHBondContact O-N 3.37Å; S77-L111 PolarHBondContact OG-O 2.89Å; S77-R114 WeakPolarHBondContact OG-CD 3.43Å; S77-R114 PolarHBondContact OG-NH1 3.07Å
78D98.6Very high98.6Very high76 Ų7652.5 Ų52.541%0.40629%0.285SS..Hα-helixtrans-62.9-42.8175.4-69.4-24.9000111.6L74 A75 L76 I81 A82 R114L74-D78 PolarHBondContact O-N 3.21Å; A75-D78 PolarHBondContact O-N 3.46Å; L76-D78 VanDerWaalsContact C-N 3.31Å; L76-D78 PolarHBondContact O-N 3.35Å; D78-I81 PolarHBondContact O-N 2.99Å; D78-A82 WeakPolarHBondContact O-CB 3.26Å; D78-A82 PolarHBondContact O-N 3.24Å; D78-R114 IonicContact OD1-CZ 2.65Å; D78-R114 IonicContact OD1-NH1 3.37Å; D78-R114 PolarHBondContact OD1-NH1 2.81Å; D78-R114 IonicContact OD1-NH2 2.89Å; D78-R114 PolarHBondContact OD1-NH2 3.47Å
79E98.9Very high98.6Very high97 Ų9748.6 Ų48.645%0.45326%0.26SS..Hα-helixtrans-57.9-52.3174.3-177-164.1140.300111.5R41 A75 L76 I81 A82 E83R41-E79 IonicContact CZ-OE1 3.53Å; R41-E79 IonicContact NH1-OE1 2.81Å; R41-E79 PolarHBondContact NH1-OE1 2.86Å; R41-E79 VanDerWaalsContact NH1-OE1 3.12Å; R41-E79 IonicContact NH2-OE1 3.57Å; R41-E79 PolarHBondContact NH2-OE1 2.95Å; A75-E79 PolarHBondContact O-N 2.8Å; L76-E79 WeakPolarHBondContact O-CB 3.39Å; L76-E79 PolarHBondContact O-N 2.92Å; E79-I81 VanDerWaalsContact C-N 3.34Å; E79-I81 PolarHBondContact O-N 3.12Å; E79-A82 PolarHBondContact O-N 2.89Å; E79-E83 WeakPolarHBondContact O-CB 3.24Å; E79-E83 PolarHBondContact O-N 3.36Å
80L98.9Very high98.6Very high0 Ų043.4 Ų43.40%024%0.24CC..Hα-helixtrans-62-41.9-177.9-62.6175.7000111.7I48 L76 S77 L84 Y108 L111 V112I48-L80 HydrophobicContact CD1-CD1 4.08Å; I48-L80 HydrophobicContact CD1-CD2 4.15Å; I48-L80 HydrophobicContact CG1-CD1 4.49Å; I48-L80 HydrophobicContact CG2-CD1 4.33Å; L76-L80 HydrophobicContact CD1-CD1 4.35Å; L76-L80 HydrophobicContact CD1-CD2 4.25Å; L76-L80 HydrophobicContact CD1-CG 4.1Å; L76-L80 HydrophobicContact CG-CD1 4.18Å; L76-L80 HydrophobicContact CG-CG 4.36Å; L76-L80 VanDerWaalsContact O-CG 3.26Å; L76-L80 WeakPolarHBondContact O-CG 3.37Å; L76-L80 PolarHBondContact O-N 2.79Å; S77-L80 PolarHBondContact O-N 3.48Å; L80-L84 WeakPolarHBondContact O-CB 3.32Å; L80-L84 PolarHBondContact O-N 2.74Å; L80-Y108 HydrophobicContact CB-CD2 4.47Å; L80-Y108 HydrophobicContact CB-CE2 4.01Å; L80-Y108 HydrophobicContact CD1-CD2 3.92Å; L80-Y108 HydrophobicContact CD1-CE2 4.3Å; L80-Y108 HydrophobicContact CD2-CD2 3.92Å; L80-Y108 HydrophobicContact CD2-CE2 3.86Å; L80-Y108 HydrophobicContact CG-CD2 4.31Å; L80-Y108 HydrophobicContact CG-CE2 4.25Å; L80-L111 HydrophobicContact CD1-CB 4.14Å; L80-L111 HydrophobicContact CD1-CD1 4.43Å; L80-V112 HydrophobicContact CB-CG2 3.89Å
81I98.9Very high98.6Very high6 Ų642.1 Ų42.13%0.03123%0.234CC..Hα-helixtrans-70.8-40.7179.4-71162.7000111.3S77 D78 E79 E83 L84 K85 V112 R114 V117 T118S77-I81 WeakPolarHBondContact O-CB 3.46Å; S77-I81 WeakPolarHBondContact O-CD1 3.42Å; S77-I81 WeakPolarHBondContact O-CG1 3.39Å; S77-I81 PolarHBondContact O-N 3.37Å; D78-I81 PolarHBondContact O-N 2.99Å; E79-I81 VanDerWaalsContact C-N 3.34Å; E79-I81 PolarHBondContact O-N 3.12Å; I81-E83 VanDerWaalsContact C-N 3.34Å; I81-L84 PolarHBondContact O-N 3.45Å; I81-K85 HydrophobicContact CG2-CD 4.05Å; I81-K85 HydrophobicContact CG2-CG 4.37Å; I81-K85 WeakPolarHBondContact O-CB 3.22Å; I81-K85 WeakPolarHBondContact O-CG 3.22Å; I81-K85 PolarHBondContact O-N 2.76Å; I81-V112 HydrophobicContact CG1-CB 4.32Å; I81-V112 HydrophobicContact CG1-CG1 4.21Å; I81-V112 HydrophobicContact CG1-CG2 4.22Å; I81-R114 HydrophobicContact CD1-CB 4.32Å; I81-R114 HydrophobicContact CD1-CG 4.41Å; I81-V117 HydrophobicContact CD1-CG1 4.05Å; I81-V117 HydrophobicContact CG2-CG1 3.92Å; I81-T118 HydrophobicContact CB-CG2 4.43Å; I81-T118 HydrophobicContact CD1-CG2 4.03Å; I81-T118 HydrophobicContact CG1-CG2 3.83Å; I81-T118 HydrophobicContact CG2-CG2 3.74Å
82A98.8Very high98.7Very high59 Ų5936.9 Ų36.949%0.48821%0.21SC..Hα-helixtrans-61.9-4517600000110.7D78 E79 K85 A86D78-A82 WeakPolarHBondContact O-CB 3.26Å; D78-A82 PolarHBondContact O-N 3.24Å; E79-A82 PolarHBondContact O-N 2.89Å; A82-K85 PolarHBondContact O-N 2.81Å; A82-A86 VanDerWaalsContact O-CB 3.22Å; A82-A86 WeakPolarHBondContact O-CB 3.4Å; A82-A86 PolarHBondContact O-N 2.77Å
83E98.9Very high98.7Very high30 Ų3030.5 Ų30.514%0.1418%0.18CC..Hα-helixtrans-58.4-52.4173.8-173.6179.2-94.400110.9L5 R41 E79 I81 K85 A86 H87L5-E83 HydrophobicContact CD1-CG 3.91Å; L5-E83 WeakPolarHBondContact CD1-OE2 3.32Å; L5-E83 HydrophobicContact CD2-CG 4.15Å; R41-E83 IonicContact CZ-OE1 2.67Å; R41-E83 IonicContact CZ-OE2 2.71Å; R41-E83 IonicContact NE-OE1 3.02Å; R41-E83 PolarHBondContact NE-OE1 3.32Å; R41-E83 IonicContact NE-OE2 4Å; R41-E83 PolarHBondContact NE-OE2 3Å; R41-E83 IonicContact NH2-OE1 3.33Å; R41-E83 PolarHBondContact NH2-OE1 2.72Å; R41-E83 IonicContact NH2-OE2 3.75Å; R41-E83 PolarHBondContact NH2-OE2 3.32Å; E79-E83 WeakPolarHBondContact O-CB 3.24Å; E79-E83 PolarHBondContact O-N 3.36Å; I81-E83 VanDerWaalsContact C-N 3.34Å; E83-K85 VanDerWaalsContact C-N 3.33Å; E83-K85 PolarHBondContact O-N 2.85Å; E83-A86 PolarHBondContact O-N 2.91Å; E83-A86 VanDerWaalsContact O-N 3.14Å; E83-H87 PolarHBondContact O-N 2.85Å; E83-H87 PolarHBondContact O-ND1 3.01Å
84L98.9Very high98.8Very high4 Ų430.3 Ų30.32%0.02118%0.178CC..Hα-helixtrans-56.5-44.7179178.661.4000112.6L5 L80 I81 A86 I90 V112 V130 I164 I166L5-L84 HydrophobicContact CD2-CD1 4.32Å; L80-L84 WeakPolarHBondContact O-CB 3.32Å; L80-L84 PolarHBondContact O-N 2.74Å; I81-L84 PolarHBondContact O-N 3.45Å; L84-A86 VanDerWaalsContact C-N 3.33Å; L84-I90 HydrophobicContact CD1-CD1 3.74Å; L84-I90 HydrophobicContact CD1-CG1 3.9Å; L84-I90 HydrophobicContact CD1-CG2 4.02Å; L84-V112 HydrophobicContact CD2-CG1 3.54Å; L84-V130 HydrophobicContact CD2-CG1 4.15Å; L84-V130 HydrophobicContact CD2-CG2 4.3Å; L84-V130 HydrophobicContact CG-CG1 3.98Å; L84-I164 HydrophobicContact CD2-CD1 4.14Å; L84-I166 HydrophobicContact CD1-CD1 4.26Å
85K98.7Very high98.8Very high80 Ų8028.2 Ų28.235%0.34817%0.168SC..Hα-helixtrans-70.8-28.7-179.7-75.4-177.3175.1-175.90113I81 A82 E83 H87 V117 V130 K133I81-K85 HydrophobicContact CG2-CD 4.05Å; I81-K85 HydrophobicContact CG2-CG 4.37Å; I81-K85 WeakPolarHBondContact O-CB 3.22Å; I81-K85 WeakPolarHBondContact O-CG 3.22Å; I81-K85 PolarHBondContact O-N 2.76Å; A82-K85 PolarHBondContact O-N 2.81Å; E83-K85 VanDerWaalsContact C-N 3.33Å; E83-K85 PolarHBondContact O-N 2.85Å; K85-H87 VanDerWaalsContact C-N 3.3Å; K85-H87 PolarHBondContact O-N 2.85Å; K85-V117 WeakPolarHBondContact CE-O 3.37Å; K85-V117 PolarHBondContact NZ-O 3.14Å; K85-V130 HydrophobicContact CG-CG1 4.45Å; K85-V130 HydrophobicContact CG-CG2 4.36Å; K85-K133 PolarHBondContact O-NZ 3.41Å
86A98.6Very high98.8Very high58 Ų5826.2 Ų26.248%0.47915%0.148SC..Hα-helixtrans-77.2-11.9-178.900000114.2A82 E83 L84A82-A86 VanDerWaalsContact O-CB 3.22Å; A82-A86 WeakPolarHBondContact O-CB 3.4Å; A82-A86 PolarHBondContact O-N 2.77Å; E83-A86 PolarHBondContact O-N 2.91Å; E83-A86 VanDerWaalsContact O-N 3.14Å; L84-A86 VanDerWaalsContact C-N 3.33Å
87H98.9Very high98.8Very high10 Ų1027.3 Ų27.35%0.04615%0.15CC..  trans-105.5149.4178.8-64.380.6000111.7K3 V4 L5 T39 E83 K85 I90 K133K3-H87 HydrophobicContact CB-CB 4.31Å; K3-H87 VanDerWaalsContact CB-CD2 3.49Å; K3-H87 WeakPolarHBondContact CB-CD2 3.39Å; K3-H87 WeakPolarHBondContact O-CB 3.46Å; V4-H87 PolarHBondContact O-CD2 3.39Å; L5-H87 HydrophobicContact CB-CB 3.74Å; L5-H87 PolarHBondContact N-CD2 3.17Å; T39-H87 VanDerWaalsContact CB-NE2 3.26Å; T39-H87 WeakPolarHBondContact CB-NE2 3.38Å; T39-H87 PolarHBondContact OG1-CE1 2.95Å; T39-H87 PolarHBondContact OG1-NE2 2.82Å; E83-H87 PolarHBondContact O-N 2.85Å; E83-H87 PolarHBondContact O-ND1 3.01Å; K85-H87 VanDerWaalsContact C-N 3.3Å; K85-H87 PolarHBondContact O-N 2.85Å; H87-I90 HydrophobicContact CB-CD1 3.79Å; H87-K133 VanDerWaalsContact O-CD 3.24Å; H87-K133 WeakPolarHBondContact O-CD 3.41Å; H87-K133 VanDerWaalsContact O-CE 3.26Å; H87-K133 WeakPolarHBondContact O-CE 3.29Å; H87-K133 PolarHBondContact O-NZ 3.49Å
88D98.5Very high98.8Very high60 Ų6034.7 Ų34.732%0.32119%0.19SC..SBendtrans-95.5-36.9-178-51-63.7000111.4S2 K3 K133 K134S2-D88 WeakPolarHBondContact CA-OD2 3.34Å; K3-D88 PolarHBondContact N-OD2 3.28Å; K3-D88 PolarHBondContact O-N 3.39Å; D88-K133 WeakPolarHBondContact O-CA 3.43Å; D88-K134 PolarHBondContact O-N 2.86Å
89V98.7Very high98.8Very high9 Ų936.9 Ų36.96%0.05520%0.195CC..EExtended strand (participates in β ladder)trans-114.3122.2-177.8-178.50000109.2K3 V4 L5 F25 W29 V91 K134 I136K3-V89 PolarHBondContact O-N 3.06Å; K3-V89 VanDerWaalsContact O-N 3.16Å; V4-V89 CarbonylContact C-O 3.53Å; V4-V89 WeakPolarHBondContact CA-O 3.24Å; V4-V89 HydrophobicContact CG1-CB 4.39Å; V4-V89 HydrophobicContact CG1-CG1 4.31Å; V4-V89 HydrophobicContact CG2-CB 4.17Å; L5-V89 PolarHBondContact N-O 3.43Å; F25-V89 HydrophobicContact CZ-CG1 4.35Å; W29-V89 HydrophobicContact CH2-CG1 4.21Å; W29-V89 HydrophobicContact CH2-CG2 3.82Å; W29-V89 HydrophobicContact CZ2-CG2 3.94Å; W29-V89 HydrophobicContact CZ3-CG1 4.39Å; V89-V91 HydrophobicContact CG1-CG2 4.4Å; V89-K134 CarbonylContact C-O 3.18Å; V89-K134 WeakPolarHBondContact CA-O 3.47Å; V89-I136 HydrophobicContact CG1-CD1 3.34Å
90I98.9Very high98.8Very high1 Ų135.7 Ų35.71%0.00519%0.192CC..EExtended strand (participates in β ladder)trans-113.6105.3-175.7-45.9-56.3000109.4L5 L84 H87 I92 K133 K134 A135 I136L5-I90 HydrophobicContact CB-CD1 3.95Å; L5-I90 HydrophobicContact CD2-CD1 4.36Å; L84-I90 HydrophobicContact CD1-CD1 3.74Å; L84-I90 HydrophobicContact CD1-CG1 3.9Å; L84-I90 HydrophobicContact CD1-CG2 4.02Å; H87-I90 HydrophobicContact CB-CD1 3.79Å; I90-I92 HydrophobicContact CG2-CD1 4.08Å; I90-I92 HydrophobicContact CG2-CG1 3.87Å; I90-K133 HydrophobicContact CG1-CB 4.42Å; I90-K134 PolarHBondContact N-O 2.8Å; I90-A135 CarbonylContact O-C 3.58Å; I90-A135 WeakPolarHBondContact O-CA 3.36Å; I90-I136 PolarHBondContact O-N 2.99Å
91V98.9Very high98.8Very high0 Ų036 Ų360%019%0.194CC..EExtended strand (participates in β ladder)trans-93.7123.1176.5-173.60000108.9V4 L5 V6 L7 F25 V89 I136 I138V4-V91 HydrophobicContact CG1-CG2 3.84Å; L5-V91 PolarHBondContact O-N 2.97Å; V6-V91 WeakPolarHBondContact CA-O 3.32Å; V6-V91 HydrophobicContact CB-CB 4.43Å; V6-V91 HydrophobicContact CG1-CB 4.31Å; V6-V91 HydrophobicContact CG1-CG1 4.33Å; V6-V91 HydrophobicContact CG2-CB 4.13Å; V6-V91 HydrophobicContact CG2-CG2 4.3Å; L7-V91 PolarHBondContact N-O 3.39Å; F25-V91 HydrophobicContact CD1-CG1 4.42Å; F25-V91 HydrophobicContact CD1-CG2 3.7Å; F25-V91 HydrophobicContact CD2-CG2 4.34Å; F25-V91 HydrophobicContact CE1-CG2 3.31Å; F25-V91 HydrophobicContact CE2-CG2 3.96Å; F25-V91 HydrophobicContact CG-CG1 4.34Å; F25-V91 HydrophobicContact CG-CG2 4.23Å; F25-V91 HydrophobicContact CZ-CG2 3.42Å; F25-V91 VanDerWaalsContact CZ-CG2 3.42Å; V89-V91 HydrophobicContact CG1-CG2 4.4Å; V91-I136 CarbonylContact C-O 3.49Å; V91-I136 VanDerWaalsContact CA-O 3.32Å; V91-I136 WeakPolarHBondContact CA-O 3.44Å; V91-I136 HydrophobicContact CG2-CD1 4.34Å; V91-I138 HydrophobicContact CG1-CD1 3.78Å; V91-I138 HydrophobicContact CG1-CG1 4.33Å
92I99Very high98.8Very high2 Ų235.7 Ų35.71%0.0119%0.193CC..EExtended strand (participates in β ladder)trans-122.6110.5-174.1-51-179.7000109.3L7 I90 A94 L105 I136 V137 I138 L161L7-I92 HydrophobicContact CD1-CG1 4.34Å; I90-I92 HydrophobicContact CG2-CD1 4.08Å; I90-I92 HydrophobicContact CG2-CG1 3.87Å; I92-A94 PolarHBondContact O-N 2.75Å; I92-L105 HydrophobicContact CG2-CD1 3.8Å; I92-L105 HydrophobicContact CG2-CD2 3.73Å; I92-L105 HydrophobicContact CG2-CG 4.44Å; I92-I136 PolarHBondContact N-O 3.15Å; I92-V137 HydrophobicContact CB-CG2 4.47Å; I92-V137 CarbonylContact O-C 3.28Å; I92-V137 WeakPolarHBondContact O-CA 3.41Å; I92-I138 PolarHBondContact O-N 3.49Å; I92-L161 HydrophobicContact CD1-CD1 4.04Å; I92-L161 HydrophobicContact CD1-CD2 3.7Å; I92-L161 HydrophobicContact CD1-CG 4.5Å
93A98.9Very high98.8Very high0 Ų036.8 Ų36.80%019%0.193CC..EExtended strand (participates in β ladder)trans-75.4114167.700000109.1L7 S9 I138L7-A93 WeakPolarHBondContact O-CB 3.39Å; L7-A93 PolarHBondContact O-N 3.3Å; S9-A93 WeakPolarHBondContact CB-O 3.42Å; S9-A93 PolarHBondContact OG-O 2.87Å; A93-I138 CarbonylContact C-O 3.45Å; A93-I138 WeakPolarHBondContact CA-O 3.27Å
94A98.9Very high98.8Very high0 Ų037.8 Ų37.80%020%0.198CC..  trans-126.771-177.900000111I92 I101 L105 V137 I138 T139 L157I92-A94 PolarHBondContact O-N 2.75Å; A94-I101 HydrophobicContact CB-CG2 4.38Å; A94-L105 HydrophobicContact CB-CD2 3.82Å; A94-V137 HydrophobicContact CB-CG1 4.04Å; A94-I138 PolarHBondContact N-O 3.28Å; A94-T139 WeakPolarHBondContact O-CA 3.45Å; A94-T139 VanDerWaalsContact O-CB 3.27Å; A94-T139 WeakPolarHBondContact O-CB 3.27Å; A94-T139 PolarHBondContact O-OG1 2.96Å; A94-L157 HydrophobicContact CB-CD1 3.68Å
95P98.9Very high98.8Very high2 Ų237.6 Ų37.61%0.01320%0.197CC..  trans-62.7142.6174.529.8-35000110.4S9 Y97 S140S9-P95 WeakPolarHBondContact OG-CD 3.42Å; P95-Y97 HydrophobicContact CB-CE1 4.03Å; P95-Y97 HydrophobicContact CB-CE2 4.31Å; P95-Y97 HydrophobicContact CG-CE1 4.39Å; P95-Y97 HydrophobicContact CG-CE2 3.8Å; P95-S140 WeakPolarHBondContact CA-O 2.98Å
96M98.9Very high98.8Very high19 Ų1937.3 Ų37.39%0.09420%0.196CC..  trans-83.7118.7176-176.4-175.3-72.300110.1N100 S140 R141 H145 V153M96-N100 WeakPolarHBondContact CA-O 3.26Å; M96-S140 PolarHBondContact N-O 3.42Å; M96-R141 HydrophobicContact CB-CB 4.46Å; M96-R141 HydrophobicContact CB-CG 3.72Å; M96-R141 HydrophobicContact CE-CG 4.09Å; M96-R141 HydrophobicContact SD-CG 4.22Å; M96-H145 HydrophobicContact CE-CB 4.24Å; M96-V153 HydrophobicContact CB-CG2 4.43Å; M96-V153 HydrophobicContact CE-CB 4.19Å; M96-V153 HydrophobicContact CE-CG2 3.89Å; M96-V153 HydrophobicContact CG-CG2 4.1Å
97Y98.7Very high98.8Very high60 Ų6035.2 Ų35.224%0.23518%0.176CC..BIsolated β-bridgetrans-121.1121.6171.1-59.4-37.1000108.9S10 I11 P95 F99 N100S10-Y97 PolarHBondContact OG-OH 3.06Å; I11-Y97 HydrophobicContact CD1-CE2 4.32Å; I11-Y97 HydrophobicContact CG1-CE2 3.95Å; P95-Y97 HydrophobicContact CB-CE1 4.03Å; P95-Y97 HydrophobicContact CB-CE2 4.31Å; P95-Y97 HydrophobicContact CG-CE1 4.39Å; P95-Y97 HydrophobicContact CG-CE2 3.8Å; Y97-F99 VanDerWaalsContact C-N 3.31Å; Y97-F99 PolarHBondContact O-N 2.86Å; Y97-N100 PolarHBondContact N-O 3.12Å; Y97-N100 PolarHBondContact O-N 3.27Å; Y97-N100 VanDerWaalsContact O-O 3.13Å
98N98.6Very high98.8Very high156 Ų15634.9 Ų34.983%0.83417%0.174SC*.THydrogen-bonded Turntrans48.749.1-179.1-58.2-38.7000113.2N100N98-N100 PolarHBondContact O-N 2.9Å; N98-N100 VanDerWaalsContact O-N 3.15Å
99F98.6Very high98.9Very high121 Ų12132.1 Ų32.153%0.53116%0.16SC..THydrogen-bonded Turntrans62.314-179.1-48.8-82000115.5Y97Y97-F99 VanDerWaalsContact C-N 3.31Å; Y97-F99 PolarHBondContact O-N 2.86Å
100N98.8Very high98.9Very high72 Ų7233.5 Ų33.539%0.38517%0.167SC..BIsolated β-bridgetrans-130.2172.7177.1-152.4-132.2000111.2M96 Y97 N98M96-N100 WeakPolarHBondContact CA-O 3.26Å; Y97-N100 PolarHBondContact N-O 3.12Å; Y97-N100 PolarHBondContact O-N 3.27Å; Y97-N100 VanDerWaalsContact O-O 3.13Å; N98-N100 PolarHBondContact O-N 2.9Å; N98-N100 VanDerWaalsContact O-N 3.15Å
101I98.9Very high98.9Very high6 Ų633.5 Ų33.53%0.03117%0.167CC..  trans-70.1166.5167.257.7159.5000110.1A94 L105 K106 F109 V153 Y156 L157A94-I101 HydrophobicContact CB-CG2 4.38Å; I101-L105 HydrophobicContact CB-CD2 4.29Å; I101-L105 HydrophobicContact CD1-CB 4.06Å; I101-L105 HydrophobicContact CD1-CD2 4.07Å; I101-L105 HydrophobicContact CD1-CG 3.93Å; I101-L105 HydrophobicContact CG2-CD2 4.34Å; I101-K106 HydrophobicContact CD1-CB 3.91Å; I101-K106 HydrophobicContact CG1-CB 4.4Å; I101-F109 HydrophobicContact CD1-CD2 3.89Å; I101-F109 HydrophobicContact CD1-CE2 3.87Å; I101-V153 HydrophobicContact CG2-CG1 3.71Å; I101-V153 HydrophobicContact CG2-CG2 4.37Å; I101-Y156 HydrophobicContact CD1-CE1 3.65Å; I101-Y156 HydrophobicContact CG1-CE1 3.98Å; I101-Y156 HydrophobicContact CG2-CD1 4.32Å; I101-Y156 HydrophobicContact CG2-CE1 4.32Å; I101-L157 HydrophobicContact CG2-CD1 4.38Å; I101-L157 HydrophobicContact CG2-CD2 4.29Å; I101-L157 HydrophobicContact CG2-CG 4.35Å
102S98.9Very high98.9Very high1 Ų133.5 Ų33.51%0.00717%0.167CC..  trans-64.5147.5172.473.60000111.7S9 Q104 L105 K106S9-S102 VanDerWaalsContact CB-OG 3.29Å; S9-S102 WeakPolarHBondContact CB-OG 3.42Å; S9-S102 WeakPolarHBondContact O-CB 3.49Å; S9-S102 PolarHBondContact O-OG 3.49Å; S9-S102 PolarHBondContact OG-OG 3.26Å; S9-S102 VanDerWaalsContact OG-OG 3.12Å; S102-Q104 PolarHBondContact O-N 2.97Å; S102-L105 PolarHBondContact O-N 2.82Å; S102-L105 VanDerWaalsContact O-N 3.15Å; S102-L105 PolarHBondContact OG-N 3.15Å; S102-K106 PolarHBondContact O-N 2.88Å
103T98.9Very high98.8Very high81 Ų8135 Ų3550%0.49718%0.179SC..Hα-helixtrans-59.6-31.7173.6-55.80000111.5L105 K106 N107T103-L105 VanDerWaalsContact C-N 3.34Å; T103-L105 PolarHBondContact O-N 2.59Å; T103-K106 PolarHBondContact O-N 2.98Å; T103-N107 VanDerWaalsContact O-CG 3.3Å; T103-N107 PolarHBondContact O-N 2.71Å; T103-N107 PolarHBondContact O-OD1 2.76Å
104Q98.9Very high98.8Very high51 Ų5136.1 Ų36.124%0.23818%0.183CC..Hα-helixtrans-57.6-46.8175.4-70.167.131.700111.2I11 L43 A44 S102I11-Q104 VanDerWaalsContact CG2-CD 3.45Å; I11-Q104 HydrophobicContact CG2-CG 4.36Å; I11-Q104 VanDerWaalsContact CG2-OE1 3.23Å; L43-Q104 HydrophobicContact CB-CB 4.01Å; L43-Q104 WeakPolarHBondContact O-CG 3.39Å; A44-Q104 HydrophobicContact CB-CG 4.1Å; S102-Q104 PolarHBondContact O-N 2.97Å
105L98.9Very high98.7Very high0 Ų038.1 Ų38.10%020%0.2CC..Hα-helixtrans-70.7-39.3175.2-176.159.3000111.9L43 I92 A94 I101 S102 T103 N107 Y108 F109 L157L43-L105 HydrophobicContact CD1-CD1 3.96Å; I92-L105 HydrophobicContact CG2-CD1 3.8Å; I92-L105 HydrophobicContact CG2-CD2 3.73Å; I92-L105 HydrophobicContact CG2-CG 4.44Å; A94-L105 HydrophobicContact CB-CD2 3.82Å; I101-L105 HydrophobicContact CB-CD2 4.29Å; I101-L105 HydrophobicContact CD1-CB 4.06Å; I101-L105 HydrophobicContact CD1-CD2 4.07Å; I101-L105 HydrophobicContact CD1-CG 3.93Å; I101-L105 HydrophobicContact CG2-CD2 4.34Å; S102-L105 PolarHBondContact O-N 2.82Å; S102-L105 VanDerWaalsContact O-N 3.15Å; S102-L105 PolarHBondContact OG-N 3.15Å; T103-L105 VanDerWaalsContact C-N 3.34Å; T103-L105 PolarHBondContact O-N 2.59Å; L105-N107 PolarHBondContact O-N 3.03Å; L105-Y108 HydrophobicContact CD1-CD1 4.47Å; L105-Y108 WeakPolarHBondContact O-CB 3.21Å; L105-Y108 PolarHBondContact O-N 2.96Å; L105-F109 HydrophobicContact CD1-CD1 4.31Å; L105-F109 HydrophobicContact CD1-CE1 3.71Å; L105-F109 HydrophobicContact CD1-CE2 4.36Å; L105-F109 HydrophobicContact CD1-CZ 3.75Å; L105-F109 HydrophobicContact CD2-CE2 4.12Å; L105-F109 HydrophobicContact CD2-CZ 3.96Å; L105-F109 HydrophobicContact CG-CD2 4.4Å; L105-F109 HydrophobicContact CG-CE1 4.16Å; L105-F109 HydrophobicContact CG-CE2 3.9Å; L105-F109 HydrophobicContact CG-CZ 3.76Å; L105-F109 PolarHBondContact O-N 3.36Å; L105-L157 HydrophobicContact CD2-CD2 4.47Å
106K99Very high98.6Very high75 Ų7540.9 Ų40.933%0.32623%0.229SC..Hα-helixtrans-61.4-44.6179.9-168.8-167.5174.7-55.70111.9I101 S102 T103 Y108 F109 D110I101-K106 HydrophobicContact CD1-CB 3.91Å; I101-K106 HydrophobicContact CG1-CB 4.4Å; S102-K106 PolarHBondContact O-N 2.88Å; T103-K106 PolarHBondContact O-N 2.98Å; K106-Y108 VanDerWaalsContact C-N 3.29Å; K106-Y108 PolarHBondContact O-N 3.2Å; K106-F109 WeakPolarHBondContact O-CB 3.26Å; K106-F109 PolarHBondContact O-N 2.9Å; K106-F109 VanDerWaalsContact O-N 3.11Å; K106-D110 IonicContact NZ-OD1 3.16Å; K106-D110 PolarHBondContact NZ-OD1 3.4Å; K106-D110 IonicContact NZ-OD2 3.42Å; K106-D110 PolarHBondContact NZ-OD2 3.31Å; K106-D110 PolarHBondContact O-N 3.36Å
107N98.9Very high98.6Very high13 Ų1341.9 Ų41.97%0.0724%0.236CC..Hα-helixtrans-63.2-37179.4-69.90.6000111.7I48 T103 L105 D110 L111I48-N107 HydrophobicContact CB-CB 3.9Å; I48-N107 HydrophobicContact CG2-CB 4.07Å; I48-N107 PolarHBondContact O-ND2 2.92Å; T103-N107 VanDerWaalsContact O-CG 3.3Å; T103-N107 PolarHBondContact O-N 2.71Å; T103-N107 PolarHBondContact O-OD1 2.76Å; L105-N107 PolarHBondContact O-N 3.03Å; N107-D110 PolarHBondContact O-N 2.94Å; N107-L111 PolarHBondContact O-N 3.28Å
108Y99Very high98.6Very high3 Ų339 Ų391%0.01223%0.225CC..Hα-helixtrans-60-47.6171.4172.8-90.3000111.4L7 L43 L80 L105 K106 D110 L111 V112L7-Y108 HydrophobicContact CD1-CD1 4.06Å; L7-Y108 HydrophobicContact CD1-CE1 3.47Å; L7-Y108 VanDerWaalsContact CD1-CE1 3.47Å; L7-Y108 HydrophobicContact CD1-CE2 4.32Å; L7-Y108 HydrophobicContact CD2-CE2 4.12Å; L43-Y108 HydrophobicContact CD1-CG 4.11Å; L43-Y108 HydrophobicContact CD2-CD2 3.83Å; L43-Y108 HydrophobicContact CD2-CG 4.18Å; L80-Y108 HydrophobicContact CB-CD2 4.47Å; L80-Y108 HydrophobicContact CB-CE2 4.01Å; L80-Y108 HydrophobicContact CD1-CD2 3.92Å; L80-Y108 HydrophobicContact CD1-CE2 4.3Å; L80-Y108 HydrophobicContact CD2-CD2 3.92Å; L80-Y108 HydrophobicContact CD2-CE2 3.86Å; L80-Y108 HydrophobicContact CG-CD2 4.31Å; L80-Y108 HydrophobicContact CG-CE2 4.25Å; L105-Y108 HydrophobicContact CD1-CD1 4.47Å; L105-Y108 WeakPolarHBondContact O-CB 3.21Å; L105-Y108 PolarHBondContact O-N 2.96Å; K106-Y108 VanDerWaalsContact C-N 3.29Å; K106-Y108 PolarHBondContact O-N 3.2Å; Y108-D110 PolarHBondContact O-N 3.45Å; Y108-L111 PolarHBondContact O-N 3.23Å; Y108-V112 HydrophobicContact CD1-CG2 4.28Å; Y108-V112 HydrophobicContact CD2-CG2 4.33Å; Y108-V112 HydrophobicContact CE1-CG2 3.87Å; Y108-V112 HydrophobicContact CE2-CG2 3.95Å; Y108-V112 HydrophobicContact CG-CG2 4.47Å; Y108-V112 WeakPolarHBondContact O-CB 3.41Å; Y108-V112 VanDerWaalsContact O-CG2 3.31Å; Y108-V112 WeakPolarHBondContact O-CG2 3.25Å; Y108-V112 PolarHBondContact O-N 3.49Å
109F98.9Very high98.6Very high3 Ų332.3 Ų32.31%0.01319%0.188CC..Hα-helixtrans-60.3-42.6176.1-72.1-11.4000113.1I101 L105 K106 L111 V112 A113 Y156 L157 F160I101-F109 HydrophobicContact CD1-CD2 3.89Å; I101-F109 HydrophobicContact CD1-CE2 3.87Å; L105-F109 HydrophobicContact CD1-CD1 4.31Å; L105-F109 HydrophobicContact CD1-CE1 3.71Å; L105-F109 HydrophobicContact CD1-CE2 4.36Å; L105-F109 HydrophobicContact CD1-CZ 3.75Å; L105-F109 HydrophobicContact CD2-CE2 4.12Å; L105-F109 HydrophobicContact CD2-CZ 3.96Å; L105-F109 HydrophobicContact CG-CD2 4.4Å; L105-F109 HydrophobicContact CG-CE1 4.16Å; L105-F109 HydrophobicContact CG-CE2 3.9Å; L105-F109 HydrophobicContact CG-CZ 3.76Å; L105-F109 PolarHBondContact O-N 3.36Å; K106-F109 WeakPolarHBondContact O-CB 3.26Å; K106-F109 PolarHBondContact O-N 2.9Å; K106-F109 VanDerWaalsContact O-N 3.11Å; F109-L111 VanDerWaalsContact C-N 3.28Å; F109-L111 PolarHBondContact O-N 2.96Å; F109-V112 PolarHBondContact O-N 2.9Å; F109-A113 WeakPolarHBondContact O-CB 3.41Å; F109-A113 PolarHBondContact O-N 3.43Å; F109-Y156 HydrophobicContact CD2-CE1 4.27Å; F109-Y156 HydrophobicContact CE2-CE1 4.15Å; F109-L157 HydrophobicContact CE2-CD2 3.59Å; F109-L157 HydrophobicContact CZ-CD2 3.75Å; F109-F160 HydrophobicContact CB-CD1 4.41Å; F109-F160 HydrophobicContact CB-CD2 4.44Å; F109-F160 HydrophobicContact CB-CE1 3.74Å; F109-F160 HydrophobicContact CB-CE2 3.74Å; F109-F160 HydrophobicContact CB-CZ 3.36Å; F109-F160 AromaticContact CD1-CD1 3.89Å; F109-F160 HydrophobicContact CD1-CD1 3.89Å; F109-F160 AromaticContact CD1-CE1 3.24Å; F109-F160 HydrophobicContact CD1-CE1 3.24Å; F109-F160 AromaticContact CD1-CZ 3.77Å; F109-F160 HydrophobicContact CD1-CZ 3.77Å; F109-F160 AromaticContact CD2-CD1 3.74Å; F109-F160 HydrophobicContact CD2-CD1 3.74Å; F109-F160 AromaticContact CD2-CE1 3.81Å; F109-F160 HydrophobicContact CD2-CE1 3.81Å; F109-F160 HydrophobicContact CD2-CG 4.13Å; F109-F160 HydrophobicContact CD2-CZ 4.22Å; F109-F160 HydrophobicContact CE1-CD1 4.03Å; F109-F160 AromaticContact CE1-CE1 3.71Å; F109-F160 HydrophobicContact CE1-CE1 3.71Å; F109-F160 AromaticContact CE2-CD1 3.86Å; F109-F160 HydrophobicContact CE2-CD1 3.86Å; F109-F160 HydrophobicContact CE2-CE1 4.2Å; F109-F160 HydrophobicContact CE2-CG 4.43Å; F109-F160 AromaticContact CG-CD1 3.77Å; F109-F160 HydrophobicContact CG-CD1 3.77Å; F109-F160 AromaticContact CG-CE1 3.31Å; F109-F160 HydrophobicContact CG-CE1 3.31Å; F109-F160 HydrophobicContact CG-CE2 4.15Å; F109-F160 HydrophobicContact CG-CG 4.38Å; F109-F160 AromaticContact CG-CZ 3.54Å; F109-F160 HydrophobicContact CG-CZ 3.54Å; F109-F160 HydrophobicContact CZ-CD1 4.01Å; F109-F160 HydrophobicContact CZ-CE1 4.16Å
110D98.9Very high98.5Very high37 Ų3732.3 Ų32.320%0.19818%0.184CC..Hα-helixtrans-61.4-34.7179.2-72.2-16.4000112.2L51 L59 K106 N107 Y108L51-D110 HydrophobicContact CB-CB 3.84Å; L51-D110 HydrophobicContact CD2-CB 3.9Å; L51-D110 HydrophobicContact CG-CB 4.41Å; L59-D110 WeakPolarHBondContact CD1-O 3.44Å; K106-D110 IonicContact NZ-OD1 3.16Å; K106-D110 PolarHBondContact NZ-OD1 3.4Å; K106-D110 IonicContact NZ-OD2 3.42Å; K106-D110 PolarHBondContact NZ-OD2 3.31Å; K106-D110 PolarHBondContact O-N 3.36Å; N107-D110 PolarHBondContact O-N 2.94Å; Y108-D110 PolarHBondContact O-N 3.45Å
111L98.8Very high98.4Very high1 Ų137 Ų371%0.00520%0.198CC..Hα-helixtrans-84.9-22.8175.9-65-158.4000114I48 P49 L51 L59 L76 S77 L80 N107 Y108 F109I48-L111 HydrophobicContact CG2-CB 4.49Å; I48-L111 HydrophobicContact CG2-CD1 3.5Å; I48-L111 VanDerWaalsContact CG2-CD1 3.5Å; I48-L111 HydrophobicContact CG2-CG 3.82Å; P49-L111 HydrophobicContact CG-CD1 4.25Å; L51-L111 HydrophobicContact CD1-CD2 4.1Å; L59-L111 HydrophobicContact CD1-CD2 3.99Å; L59-L111 HydrophobicContact CD2-CD2 4.28Å; L76-L111 HydrophobicContact CD2-CD1 3.93Å; L76-L111 HydrophobicContact CG-CD1 4.19Å; S77-L111 PolarHBondContact OG-O 2.89Å; L80-L111 HydrophobicContact CD1-CB 4.14Å; L80-L111 HydrophobicContact CD1-CD1 4.43Å; N107-L111 PolarHBondContact O-N 3.28Å; Y108-L111 PolarHBondContact O-N 3.23Å; F109-L111 VanDerWaalsContact C-N 3.28Å; F109-L111 PolarHBondContact O-N 2.96Å
112V98.8Very high98.3Very high1 Ų139 Ų391%0.00621%0.211CC..Hα-helixtrans-85.1-28.6-179.9165.90000112.2L80 I81 L84 Y108 F109 R114 T118 I164L80-V112 HydrophobicContact CB-CG2 3.89Å; I81-V112 HydrophobicContact CG1-CB 4.32Å; I81-V112 HydrophobicContact CG1-CG1 4.21Å; I81-V112 HydrophobicContact CG1-CG2 4.22Å; L84-V112 HydrophobicContact CD2-CG1 3.54Å; Y108-V112 HydrophobicContact CD1-CG2 4.28Å; Y108-V112 HydrophobicContact CD2-CG2 4.33Å; Y108-V112 HydrophobicContact CE1-CG2 3.87Å; Y108-V112 HydrophobicContact CE2-CG2 3.95Å; Y108-V112 HydrophobicContact CG-CG2 4.47Å; Y108-V112 WeakPolarHBondContact O-CB 3.41Å; Y108-V112 VanDerWaalsContact O-CG2 3.31Å; Y108-V112 WeakPolarHBondContact O-CG2 3.25Å; Y108-V112 PolarHBondContact O-N 3.49Å; F109-V112 PolarHBondContact O-N 2.9Å; V112-R114 PolarHBondContact O-N 3.33Å; V112-R114 VanDerWaalsContact O-N 3.11Å; V112-T118 HydrophobicContact CG1-CG2 4.24Å; V112-T118 WeakPolarHBondContact O-CB 3.35Å; V112-T118 WeakPolarHBondContact O-CG2 3.4Å; V112-T118 PolarHBondContact O-OG1 2.92Å; V112-I164 HydrophobicContact CG1-CD1 4.42Å
113A98.6Very high98.2Very high32 Ų3248.6 Ų48.626%0.26426%0.256SS..  trans-7893.6179.600000112.1F109 F160F109-A113 WeakPolarHBondContact O-CB 3.41Å; F109-A113 PolarHBondContact O-N 3.43Å; A113-F160 HydrophobicContact CB-CE2 3.92Å; A113-F160 HydrophobicContact CB-CZ 4.19Å
114R98.4Very high98.1Very high25 Ų2552.6 Ų52.69%0.09427%0.274CS..  trans-128.4126.5-176.3-83.9171.764.4-160.61.2112.7L59 S77 D78 I81 V112 V117 T118 F119L59-R114 HydrophobicContact CB-CG 4.07Å; S77-R114 WeakPolarHBondContact OG-CD 3.43Å; S77-R114 PolarHBondContact OG-NH1 3.07Å; D78-R114 IonicContact OD1-CZ 2.65Å; D78-R114 IonicContact OD1-NH1 3.37Å; D78-R114 PolarHBondContact OD1-NH1 2.81Å; D78-R114 IonicContact OD1-NH2 2.89Å; D78-R114 PolarHBondContact OD1-NH2 3.47Å; I81-R114 HydrophobicContact CD1-CB 4.32Å; I81-R114 HydrophobicContact CD1-CG 4.41Å; V112-R114 PolarHBondContact O-N 3.33Å; V112-R114 VanDerWaalsContact O-N 3.11Å; R114-V117 HydrophobicContact CB-CB 3.85Å; R114-V117 HydrophobicContact CB-CG2 4Å; R114-V117 PolarHBondContact O-N 3.42Å; R114-V117 VanDerWaalsContact O-N 3.08Å; R114-T118 PolarHBondContact N-OG1 3.39Å; R114-T118 PolarHBondContact O-N 2.92Å; R114-T118 PolarHBondContact O-OG1 2.81Å; R114-F119 VanDerWaalsContact C-CE1 3.41Å; R114-F119 PolarHBondContact O-N 3.41Å
115A96.9Very high97.9Very high41 Ų4151.4 Ų51.434%0.33928%0.275SS..BIsolated β-bridgetrans-63.8133.7175.800000110.7V117 F119A115-V117 PolarHBondContact O-N 2.8Å; A115-F119 CarbonylContact C-O 3.57Å; A115-F119 HydrophobicContact CB-CE1 4.23Å; A115-F119 HydrophobicContact CB-CE2 4.01Å; A115-F119 HydrophobicContact CB-CZ 3.68Å; A115-F119 VanDerWaalsContact N-CE1 3.33Å
116G96.6Very high97.8Very high61 Ų6155.1 Ų55.163%0.62930%0.299SS*.THydrogen-bonded Turntrans77.2-4.3-17400000114.6F119G116-F119 WeakPolarHBondContact CA-O 3.49Å; G116-F119 PolarHBondContact N-O 2.85Å
117V98Very high97.8Very high39 Ų3955.3 Ų55.324%0.23630%0.301CS..THydrogen-bonded Turntrans-120-58.1-175.9-168.10000111.9I81 K85 R114 A115I81-V117 HydrophobicContact CD1-CG1 4.05Å; I81-V117 HydrophobicContact CG2-CG1 3.92Å; K85-V117 WeakPolarHBondContact CE-O 3.37Å; K85-V117 PolarHBondContact NZ-O 3.14Å; R114-V117 HydrophobicContact CB-CB 3.85Å; R114-V117 HydrophobicContact CB-CG2 4Å; R114-V117 PolarHBondContact O-N 3.42Å; R114-V117 VanDerWaalsContact O-N 3.08Å; A115-V117 PolarHBondContact O-N 2.8Å
118T98.7Very high97.7Very high0 Ų055.2 Ų55.20%030%0.303CS..THydrogen-bonded Turntrans-109.9-12.9178.151.20000113.3I81 V112 R114 L129 V130I81-T118 HydrophobicContact CB-CG2 4.43Å; I81-T118 HydrophobicContact CD1-CG2 4.03Å; I81-T118 HydrophobicContact CG1-CG2 3.83Å; I81-T118 HydrophobicContact CG2-CG2 3.74Å; V112-T118 HydrophobicContact CG1-CG2 4.24Å; V112-T118 WeakPolarHBondContact O-CB 3.35Å; V112-T118 WeakPolarHBondContact O-CG2 3.4Å; V112-T118 PolarHBondContact O-OG1 2.92Å; R114-T118 PolarHBondContact N-OG1 3.39Å; R114-T118 PolarHBondContact O-N 2.92Å; R114-T118 PolarHBondContact O-OG1 2.81Å; T118-L129 PolarHBondContact O-N 3.45Å; T118-V130 HydrophobicContact CG2-CG2 3.69Å
119F98.6Very high97.7Very high15 Ų1557.4 Ų57.47%0.06632%0.315CS..EExtended strand (participates in β ladder)trans-147.3163.3164.272.4-83.3000109.7R114 A115 G116 Y121 E127 F163R114-F119 VanDerWaalsContact C-CE1 3.41Å; R114-F119 PolarHBondContact O-N 3.41Å; A115-F119 CarbonylContact C-O 3.57Å; A115-F119 HydrophobicContact CB-CE1 4.23Å; A115-F119 HydrophobicContact CB-CE2 4.01Å; A115-F119 HydrophobicContact CB-CZ 3.68Å; A115-F119 VanDerWaalsContact N-CE1 3.33Å; G116-F119 WeakPolarHBondContact CA-O 3.49Å; G116-F119 PolarHBondContact N-O 2.85Å; F119-Y121 HydrophobicContact CE2-CE1 4.31Å; F119-Y121 AromaticContact CE2-CE2 3.98Å; F119-Y121 HydrophobicContact CE2-CE2 3.98Å; F119-Y121 AromaticContact CE2-CZ 3.8Å; F119-E127 CarbonylContact C-O 3.53Å; F119-E127 WeakPolarHBondContact CA-O 3.5Å; F119-F163 HydrophobicContact CB-CE1 4.21Å; F119-F163 HydrophobicContact CB-CZ 4.4Å; F119-F163 HydrophobicContact CD1-CD1 4.43Å; F119-F163 AromaticContact CD1-CE1 3.53Å; F119-F163 HydrophobicContact CD1-CE1 3.53Å; F119-F163 HydrophobicContact CD1-CZ 4.03Å; F119-F163 AromaticContact CD2-CE1 3.93Å; F119-F163 HydrophobicContact CD2-CE1 3.93Å; F119-F163 HydrophobicContact CD2-CE2 4.37Å; F119-F163 AromaticContact CD2-CZ 3.53Å; F119-F163 HydrophobicContact CD2-CZ 3.53Å; F119-F163 AromaticContact CE1-CE1 3.76Å; F119-F163 HydrophobicContact CE1-CE1 3.76Å; F119-F163 HydrophobicContact CE1-CZ 4.13Å; F119-F163 HydrophobicContact CE2-CE1 4.15Å; F119-F163 AromaticContact CE2-CZ 3.66Å; F119-F163 HydrophobicContact CE2-CZ 3.66Å; F119-F163 HydrophobicContact CG-CD1 4.47Å; F119-F163 AromaticContact CG-CE1 3.61Å; F119-F163 HydrophobicContact CG-CE1 3.61Å; F119-F163 AromaticContact CG-CZ 3.72Å; F119-F163 HydrophobicContact CG-CZ 3.72Å; F119-F163 HydrophobicContact CZ-CE1 4.06Å; F119-F163 AromaticContact CZ-CZ 3.95Å; F119-F163 HydrophobicContact CZ-CZ 3.95Å
120R97.9Very high97.7Very high121 Ų12157.3 Ų57.346%0.45732%0.315SS..EExtended strand (participates in β ladder)trans-136.1160.1170.364.8178.4178.9-172-1.9111.1T122 P126 E127 L129R120-T122 HydrophobicContact CG-CG2 4.12Å; R120-P126 CarbonylContact O-C 3.54Å; R120-P126 WeakPolarHBondContact O-CA 3.34Å; R120-E127 HydrophobicContact CG-CB 4.23Å; R120-E127 IonicContact CZ-OE2 3.87Å; R120-E127 PolarHBondContact N-O 2.95Å; R120-E127 IonicContact NE-OE2 3.69Å; R120-E127 PolarHBondContact NE-OE2 3.31Å; R120-E127 IonicContact NH2-OE1 2.76Å; R120-E127 PolarHBondContact NH2-OE1 3.36Å; R120-E127 IonicContact NH2-OE2 2.72Å; R120-E127 PolarHBondContact NH2-OE2 3.2Å; R120-E127 PolarHBondContact O-N 3.24Å; R120-L129 HydrophobicContact CB-CD1 4.22Å; R120-L129 HydrophobicContact CG-CD1 4.44Å; R120-L129 HydrophobicContact CG-CD2 4.05Å; R120-L129 HydrophobicContact CG-CG 4.44Å
121Y96.5Very high97.7Very high170 Ų17059.9 Ų59.967%0.66733%0.332SS*.EExtended strand (participates in β ladder)trans-87.4137.6168.6-61.5-74.8000110F119 P126F119-Y121 HydrophobicContact CE2-CE1 4.31Å; F119-Y121 AromaticContact CE2-CE2 3.98Å; F119-Y121 HydrophobicContact CE2-CE2 3.98Å; F119-Y121 AromaticContact CE2-CZ 3.8Å; Y121-P126 HydrophobicContact CD1-CG 4.29Å; Y121-P126 HydrophobicContact CE1-CG 4.31Å
122T96.8Very high97.7Very high50 Ų5063.4 Ų63.431%0.30737%0.368SS..EExtended strand (participates in β ladder)trans-129.5171.8174.477.50000109.8R120 N124 G125 E127R120-T122 HydrophobicContact CG-CG2 4.12Å; T122-N124 PolarHBondContact O-N 3.36Å; T122-N124 PolarHBondContact OG1-N 3.29Å; T122-G125 WeakPolarHBondContact CB-O 3.43Å; T122-G125 PolarHBondContact N-O 3.43Å; T122-G125 PolarHBondContact O-N 3.45Å; T122-G125 PolarHBondContact OG1-O 3Å; T122-E127 HydrophobicContact CG2-CB 3.85Å; T122-E127 WeakPolarHBondContact CG2-OE2 3.36Å
123E96.6Very high97.6Very high202 Ų20264.7 Ų64.794%0.94437%0.374SS*.THydrogen-bonded Turntrans-60.3-24.1174.3-62.7-176.2162.100113
124N95.5Very high97.6Very high164 Ų16465.2 Ų65.288%0.87737%0.37SS*.THydrogen-bonded Turntrans-94.27.3178.6-60.1-46.8000113.2T122T122-N124 PolarHBondContact O-N 3.36Å; T122-N124 PolarHBondContact OG1-N 3.29Å
125G94.9Very high97.6Very high26 Ų2664 Ų6427%0.26837%0.366SS..EExtended strand (participates in β ladder)trans103.5-170.6-174.600000113.8T122T122-G125 WeakPolarHBondContact CB-O 3.43Å; T122-G125 PolarHBondContact N-O 3.43Å; T122-G125 PolarHBondContact O-N 3.45Å; T122-G125 PolarHBondContact OG1-O 3Å
126P97Very high97.7Very high78 Ų7862 Ų6251%0.50635%0.349SS..EExtended strand (participates in β ladder)trans-64138.1179.7-20.633.1000112.7R120 Y121 F163R120-P126 CarbonylContact O-C 3.54Å; R120-P126 WeakPolarHBondContact O-CA 3.34Å; Y121-P126 HydrophobicContact CD1-CG 4.29Å; Y121-P126 HydrophobicContact CE1-CG 4.31Å; P126-F163 HydrophobicContact CB-CD2 4.15Å; P126-F163 HydrophobicContact CB-CE2 3.5Å; P126-F163 HydrophobicContact CB-CZ 4.32Å; P126-F163 HydrophobicContact CG-CE2 3.93Å
127E98.6Very high97.9Very high79 Ų7959.1 Ų59.137%0.36932%0.319SS..EExtended strand (participates in β ladder)trans-124.7127.5176.3-177.2-170-177.700109.6F119 R120 T122F119-E127 CarbonylContact C-O 3.53Å; F119-E127 WeakPolarHBondContact CA-O 3.5Å; R120-E127 HydrophobicContact CG-CB 4.23Å; R120-E127 IonicContact CZ-OE2 3.87Å; R120-E127 PolarHBondContact N-O 2.95Å; R120-E127 IonicContact NE-OE2 3.69Å; R120-E127 PolarHBondContact NE-OE2 3.31Å; R120-E127 IonicContact NH2-OE1 2.76Å; R120-E127 PolarHBondContact NH2-OE1 3.36Å; R120-E127 IonicContact NH2-OE2 2.72Å; R120-E127 PolarHBondContact NH2-OE2 3.2Å; R120-E127 PolarHBondContact O-N 3.24Å; T122-E127 HydrophobicContact CG2-CB 3.85Å; T122-E127 WeakPolarHBondContact CG2-OE2 3.36Å
128G98.7Very high97.9Very high11 Ų1157.3 Ų57.311%0.11331%0.308CS..EExtended strand (participates in β ladder)trans-72.9144.117600000113.2F163 I164G128-F163 WeakPolarHBondContact CA-O 3.28Å; G128-I164 CarbonylContact C-O 3.59Å; G128-I164 WeakPolarHBondContact CA-O 3.45Å
129L98.8Very high97.9Very high50 Ų5057.3 Ų57.326%0.26231%0.308SS..SBendtrans-113.9-0.2-176.1-59.8176.6000113.4T118 R120 I164T118-L129 PolarHBondContact O-N 3.45Å; R120-L129 HydrophobicContact CB-CD1 4.22Å; R120-L129 HydrophobicContact CG-CD1 4.44Å; R120-L129 HydrophobicContact CG-CD2 4.05Å; R120-L129 HydrophobicContact CG-CG 4.44Å; L129-I164 PolarHBondContact N-O 3.41Å; L129-I164 VanDerWaalsContact N-O 3.09Å
130V98.8Very high97.9Very high1 Ų157.1 Ų57.11%0.00631%0.309CS..SBendtrans-98.378.1172.5-170.40000108.2L84 K85 T118 K133 I164 G165 I166L84-V130 HydrophobicContact CD2-CG1 4.15Å; L84-V130 HydrophobicContact CD2-CG2 4.3Å; L84-V130 HydrophobicContact CG-CG1 3.98Å; K85-V130 HydrophobicContact CG-CG1 4.45Å; K85-V130 HydrophobicContact CG-CG2 4.36Å; T118-V130 HydrophobicContact CG2-CG2 3.69Å; V130-K133 HydrophobicContact CG1-CG 3.91Å; V130-I164 WeakPolarHBondContact CB-O 3.34Å; V130-I164 HydrophobicContact CG2-CB 4.49Å; V130-I164 PolarHBondContact N-O 3.38Å; V130-G165 CarbonylContact O-C 3.54Å; V130-I166 HydrophobicContact CB-CG1 4.26Å; V130-I166 HydrophobicContact CG1-CD1 4.03Å; V130-I166 HydrophobicContact CG1-CG1 4.03Å
131T98.2Very high98Very high91 Ų9151.6 Ų51.656%0.55829%0.288SS*.  trans-99.8164.1-170.158.40000113K133T131-K133 VanDerWaalsContact C-N 3.34Å; T131-K133 WeakPolarHBondContact O-CD 3.25Å; T131-K133 VanDerWaalsContact O-CE 3.25Å; T131-K133 WeakPolarHBondContact O-CE 3.42Å; T131-K133 PolarHBondContact O-N 2.87Å
132G98Very high98Very high74 Ų7445.1 Ų45.176%0.76327%0.273SS*.SBendtrans69.428.5175.500000114
133K98.4Very high98.1Very high29 Ų2943.6 Ų43.613%0.12627%0.267CS..  trans-109.2141.4-176.7-48.4-50.9-178.3-178.30111.1K85 H87 D88 I90 V130 T131 I166K85-K133 PolarHBondContact O-NZ 3.41Å; H87-K133 VanDerWaalsContact O-CD 3.24Å; H87-K133 WeakPolarHBondContact O-CD 3.41Å; H87-K133 VanDerWaalsContact O-CE 3.26Å; H87-K133 WeakPolarHBondContact O-CE 3.29Å; H87-K133 PolarHBondContact O-NZ 3.49Å; D88-K133 WeakPolarHBondContact O-CA 3.43Å; I90-K133 HydrophobicContact CG1-CB 4.42Å; V130-K133 HydrophobicContact CG1-CG 3.91Å; T131-K133 VanDerWaalsContact C-N 3.34Å; T131-K133 WeakPolarHBondContact O-CD 3.25Å; T131-K133 VanDerWaalsContact O-CE 3.25Å; T131-K133 WeakPolarHBondContact O-CE 3.42Å; T131-K133 PolarHBondContact O-N 2.87Å; K133-I166 HydrophobicContact CB-CD1 4.47Å; K133-I166 HydrophobicContact CB-CG1 4.08Å; K133-I166 HydrophobicContact CB-CG2 4.13Å; K133-I166 HydrophobicContact CG-CD1 4.5Å; K133-I166 HydrophobicContact CG-CG1 4.16Å
134K98.4Very high98.2Very high42 Ų4238.9 Ų38.918%0.18325%0.248CC..EExtended strand (participates in β ladder)trans-103120.5166174.8175.2167.9-176.80108.3D88 V89 I90 I136 I198 A201D88-K134 PolarHBondContact O-N 2.86Å; V89-K134 CarbonylContact C-O 3.18Å; V89-K134 WeakPolarHBondContact CA-O 3.47Å; I90-K134 PolarHBondContact N-O 2.8Å; K134-I136 HydrophobicContact CG-CD1 4.3Å; K134-I198 PolarHBondContact NZ-O 2.71Å; K134-A201 PolarHBondContact NZ-OXT 3.19Å
135A98.8Very high98.4Very high0 Ų032.6 Ų32.60%021%0.213CC..EExtended strand (participates in β ladder)trans-101.3140.717500000112.1I90 L161 I166 D168 V169 N170I90-A135 CarbonylContact O-C 3.58Å; I90-A135 WeakPolarHBondContact O-CA 3.36Å; A135-L161 HydrophobicContact CB-CD1 4.45Å; A135-I166 HydrophobicContact CB-CG2 3.64Å; A135-D168 PolarHBondContact N-O 3.09Å; A135-V169 HydrophobicContact CB-CB 4.46Å; A135-V169 HydrophobicContact CB-CG1 4.17Å; A135-V169 HydrophobicContact CB-CG2 4.21Å; A135-V169 WeakPolarHBondContact O-CA 3.4Å; A135-N170 PolarHBondContact O-N 2.88Å
136I98.9Very high98.5Very high0 Ų036.1 Ų36.10%022%0.221CC..EExtended strand (participates in β ladder)trans-121.2110.7170.2-57.389.1000107.9F25 V89 I90 V91 I92 K134 I138 N170 V172 I198F25-I136 HydrophobicContact CE2-CB 4.4Å; F25-I136 HydrophobicContact CE2-CD1 4.07Å; F25-I136 HydrophobicContact CE2-CG1 4.07Å; F25-I136 HydrophobicContact CE2-CG2 4.41Å; F25-I136 HydrophobicContact CZ-CD1 4.1Å; V89-I136 HydrophobicContact CG1-CD1 3.34Å; I90-I136 PolarHBondContact O-N 2.99Å; V91-I136 CarbonylContact C-O 3.49Å; V91-I136 VanDerWaalsContact CA-O 3.32Å; V91-I136 WeakPolarHBondContact CA-O 3.44Å; V91-I136 HydrophobicContact CG2-CD1 4.34Å; I92-I136 PolarHBondContact N-O 3.15Å; K134-I136 HydrophobicContact CG-CD1 4.3Å; I136-I138 HydrophobicContact CG2-CG1 4.31Å; I136-N170 CarbonylContact C-O 3.18Å; I136-N170 WeakPolarHBondContact CA-O 3.34Å; I136-V172 HydrophobicContact CG2-CG2 4.12Å; I136-I198 HydrophobicContact CD1-CG2 4.41Å; I136-I198 HydrophobicContact CG1-CG2 3.74Å; I136-I198 HydrophobicContact CG2-CD1 4.18Å
137V98.9Very high98.6Very high0 Ų039.6 Ų39.60%024%0.235CC..EExtended strand (participates in β ladder)trans-92.9116.4175.6175.80000109I92 A94 T139 L157 L161 V169 N170 F171 V172I92-V137 HydrophobicContact CB-CG2 4.47Å; I92-V137 CarbonylContact O-C 3.28Å; I92-V137 WeakPolarHBondContact O-CA 3.41Å; A94-V137 HydrophobicContact CB-CG1 4.04Å; V137-T139 HydrophobicContact CG1-CG2 4.36Å; V137-L157 HydrophobicContact CG1-CD1 3.6Å; V137-L157 HydrophobicContact CG2-CD1 4.43Å; V137-L161 HydrophobicContact CG2-CD1 4.11Å; V137-V169 HydrophobicContact CG2-CG1 3.82Å; V137-N170 PolarHBondContact N-O 3.16Å; V137-F171 HydrophobicContact CB-CD1 3.63Å; V137-F171 HydrophobicContact CB-CE1 3.79Å; V137-F171 HydrophobicContact CB-CG 4.27Å; V137-F171 HydrophobicContact CG1-CD1 3.67Å; V137-F171 HydrophobicContact CG1-CE1 3.73Å; V137-F171 HydrophobicContact CG2-CD1 4.26Å; V137-F171 HydrophobicContact CG2-CE1 3.93Å; V137-F171 HydrophobicContact CG2-CZ 4.28Å; V137-V172 PolarHBondContact O-N 3.4Å
138I98.9Very high98.6Very high0 Ų037.2 Ų37.20%023%0.232CC..EExtended strand (participates in β ladder)trans-99.3108.3172.9-59.5174.7000107.9L21 F25 V91 I92 A93 A94 I136 V172 I195L21-I138 HydrophobicContact CB-CD1 4.47Å; L21-I138 HydrophobicContact CB-CG2 3.56Å; L21-I138 HydrophobicContact CD1-CG2 3.87Å; L21-I138 HydrophobicContact CG-CG2 4.36Å; F25-I138 HydrophobicContact CB-CD1 4.25Å; V91-I138 HydrophobicContact CG1-CD1 3.78Å; V91-I138 HydrophobicContact CG1-CG1 4.33Å; I92-I138 PolarHBondContact O-N 3.49Å; A93-I138 CarbonylContact C-O 3.45Å; A93-I138 WeakPolarHBondContact CA-O 3.27Å; A94-I138 PolarHBondContact N-O 3.28Å; I136-I138 HydrophobicContact CG2-CG1 4.31Å; I138-V172 HydrophobicContact CG1-CB 4.4Å; I138-I195 HydrophobicContact CD1-CD1 4.15Å
139T98.9Very high98.5Very high0 Ų042.8 Ų42.80%027%0.266CS..EExtended strand (participates in β ladder)trans-122.6115.4-171.5-176.90000111.4A94 V137 R141 V172 F173 A174A94-T139 WeakPolarHBondContact O-CA 3.45Å; A94-T139 VanDerWaalsContact O-CB 3.27Å; A94-T139 WeakPolarHBondContact O-CB 3.27Å; A94-T139 PolarHBondContact O-OG1 2.96Å; V137-T139 HydrophobicContact CG1-CG2 4.36Å; T139-R141 WeakPolarHBondContact O-CD 3.45Å; T139-R141 PolarHBondContact O-NE 2.93Å; T139-R141 PolarHBondContact OG1-NE 3.37Å; T139-R141 PolarHBondContact OG1-NH2 2.89Å; T139-V172 WeakPolarHBondContact CG2-O 3.39Å; T139-V172 PolarHBondContact N-O 3.48Å; T139-F173 HydrophobicContact CG2-CD1 3.86Å; T139-F173 HydrophobicContact CG2-CE1 4.03Å; T139-F173 HydrophobicContact CG2-CG 4.39Å; T139-A174 PolarHBondContact O-N 3.37Å
140S98.8Very high98.5Very high12 Ų1243.3 Ų43.38%0.08427%0.271CS..EExtended strand (participates in β ladder)trans-105139.9-179.262.90000112P95 M96 A174P95-S140 WeakPolarHBondContact CA-O 2.98Å; M96-S140 PolarHBondContact N-O 3.42Å; S140-A174 CarbonylContact C-O 3.56Å; S140-A174 WeakPolarHBondContact CA-O 3.39Å
141R98.7Very high98.5Very high4 Ų443.9 Ų43.92%0.01527%0.274CS..  trans-138.5144.2-173.8-56.588.9179.6-89.2-4.4111.9M96 T139 D151 T154 F173 A174 E175 G176 I177M96-R141 HydrophobicContact CB-CB 4.46Å; M96-R141 HydrophobicContact CB-CG 3.72Å; M96-R141 HydrophobicContact CE-CG 4.09Å; M96-R141 HydrophobicContact SD-CG 4.22Å; T139-R141 WeakPolarHBondContact O-CD 3.45Å; T139-R141 PolarHBondContact O-NE 2.93Å; T139-R141 PolarHBondContact OG1-NE 3.37Å; T139-R141 PolarHBondContact OG1-NH2 2.89Å; R141-D151 IonicContact CZ-OD2 2.69Å; R141-D151 IonicContact NH1-OD2 2.79Å; R141-D151 PolarHBondContact NH1-OD2 3.4Å; R141-D151 IonicContact NH2-OD1 3.55Å; R141-D151 IonicContact NH2-OD2 3.06Å; R141-D151 PolarHBondContact NH2-OD2 3.45Å; R141-T154 PolarHBondContact NH2-OG1 2.87Å; R141-F173 VanDerWaalsContact CZ-CD1 3.49Å; R141-F173 VanDerWaalsContact NH1-CD1 3.3Å; R141-A174 PolarHBondContact N-O 3.27Å; R141-E175 HydrophobicContact CB-CG 4.48Å; R141-E175 VanDerWaalsContact CD-OE1 3.27Å; R141-E175 WeakPolarHBondContact CD-OE1 3.33Å; R141-E175 IonicContact CZ-OE1 2.67Å; R141-E175 IonicContact NE-OE1 2.61Å; R141-E175 IonicContact NH1-OE1 3.38Å; R141-E175 PolarHBondContact NH1-OE1 2.81Å; R141-G176 PolarHBondContact O-N 2.87Å; R141-I177 WeakPolarHBondContact O-CB 3.49Å; R141-I177 VanDerWaalsContact O-CG1 3.29Å; R141-I177 WeakPolarHBondContact O-CG1 3.47Å; R141-I177 PolarHBondContact O-N 3.42Å
142G98.4Very high98.6Very high34 Ų3444.5 Ų44.535%0.35127%0.274SS..SBendtrans-65.1-50.5173.200000111.9G176 I177 A178G142-G176 CarbonylContact O-C 3.57Å; G142-G176 VanDerWaalsContact O-C 3.28Å; G142-G176 VanDerWaalsContact O-CA 3.26Å; G142-G176 WeakPolarHBondContact O-CA 3.39Å; G142-I177 PolarHBondContact O-N 2.92Å; G142-A178 WeakPolarHBondContact O-CB 3.16Å; G142-A178 PolarHBondContact O-N 2.81Å
143G98.3Very high98.6Very high18 Ų1841 Ų4119%0.18624%0.237CC..SBendtrans-89.8-169.2175.300000113.7G176G143-G176 PolarHBondContact O-N 2.6Å
144I98.7Very high98.6Very high104 Ų10440.9 Ų40.953%0.53324%0.239SC..  trans-111117.2173.1-65.7166.1000107.3E175 Y179I144-E175 WeakPolarHBondContact CA-OE2 3.46Å; I144-E175 HydrophobicContact CG1-CB 4.18Å; I144-Y179 HydrophobicContact CD1-CD2 4.49Å; I144-Y179 HydrophobicContact CD1-CE2 3.76Å; I144-Y179 HydrophobicContact CG1-CE2 3.94Å
145H98.6Very high98.6Very high31 Ų3142.1 Ų42.114%0.14425%0.252CS..  trans-130.3-19.1-172.1-60.4-80.9000112.9M96 D147 G148 T150 D151 E175M96-H145 HydrophobicContact CE-CB 4.24Å; H145-D147 PolarHBondContact O-N 3.39Å; H145-G148 WeakPolarHBondContact O-CA 3.44Å; H145-G148 PolarHBondContact O-N 3.28Å; H145-T150 PolarHBondContact ND1-OG1 3.17Å; H145-D151 HydrophobicContact CB-CB 3.98Å; H145-D151 WeakPolarHBondContact O-CB 3.31Å; H145-E175 VanDerWaalsContact N-CD 3.28Å; H145-E175 PolarHBondContact N-OE1 2.67Å; H145-E175 PolarHBondContact N-OE2 3.16Å
146K98.3Very high98.6Very high100 Ų10045.7 Ų45.744%0.43527%0.266SS..THydrogen-bonded Turntrans-50.9135-176.9-174.9-174.9174.2-178.40110.9G148 F173 E175K146-G148 PolarHBondContact O-N 3.46Å; K146-F173 HydrophobicContact CB-CD1 4.11Å; K146-F173 HydrophobicContact CB-CE1 4.19Å; K146-F173 HydrophobicContact CD-CD1 4.16Å; K146-F173 HydrophobicContact CD-CD2 3.83Å; K146-F173 HydrophobicContact CD-CE1 4.33Å; K146-F173 HydrophobicContact CD-CE2 4Å; K146-F173 HydrophobicContact CD-CG 3.92Å; K146-F173 HydrophobicContact CD-CZ 4.25Å; K146-F173 HydrophobicContact CG-CD1 4.06Å; K146-F173 HydrophobicContact CG-CD2 4.42Å; K146-F173 HydrophobicContact CG-CE1 3.9Å; K146-F173 HydrophobicContact CG-CE2 4.26Å; K146-F173 HydrophobicContact CG-CG 4.33Å; K146-F173 HydrophobicContact CG-CZ 4Å; K146-E175 VanDerWaalsContact CB-OE2 3.26Å; K146-E175 WeakPolarHBondContact CB-OE2 3.36Å; K146-E175 PolarHBondContact N-OE1 3.38Å; K146-E175 PolarHBondContact N-OE2 3.06Å
147D98Very high98.6Very high151 Ų15145.7 Ų45.781%0.80727%0.266SS*.THydrogen-bonded Turntrans59.411.5-178.5-51.6-40.8000114.4H145H145-D147 PolarHBondContact O-N 3.39Å
148G98.2Very high98.6Very high29 Ų2948.1 Ų48.130%0.29928%0.283SS..SBendtrans-107.5164178.200000113.4H145 K146 T150 D151H145-G148 WeakPolarHBondContact O-CA 3.44Å; H145-G148 PolarHBondContact O-N 3.28Å; K146-G148 PolarHBondContact O-N 3.46Å; G148-T150 PolarHBondContact O-N 3.11Å; G148-T150 VanDerWaalsContact O-N 3.1Å; G148-D151 PolarHBondContact O-N 2.98Å
149P98.3Very high98.6Very high128 Ų12853 Ų5383%0.83131%0.312SS*.THydrogen-bonded Turntrans-70-9.5-175.629.6-36.9000114.2
150T98.7Very high98.6Very high61 Ų6154.2 Ų54.237%0.37432%0.318SS..THydrogen-bonded Turntrans-93.7-9.9179.254.60000112.8H145 G148 L152H145-T150 PolarHBondContact ND1-OG1 3.17Å; G148-T150 PolarHBondContact O-N 3.11Å; G148-T150 VanDerWaalsContact O-N 3.1Å; T150-L152 PolarHBondContact O-N 3.05Å; T150-L152 VanDerWaalsContact O-N 3.13Å
151D98.8Very high98.6Very high13 Ų1353.8 Ų53.87%0.0731%0.314CS..  trans-82.885169.2-168.8-7.3000110.3R141 H145 G148 V153 T154 P155R141-D151 IonicContact CZ-OD2 2.69Å; R141-D151 IonicContact NH1-OD2 2.79Å; R141-D151 PolarHBondContact NH1-OD2 3.4Å; R141-D151 IonicContact NH2-OD1 3.55Å; R141-D151 IonicContact NH2-OD2 3.06Å; R141-D151 PolarHBondContact NH2-OD2 3.45Å; H145-D151 HydrophobicContact CB-CB 3.98Å; H145-D151 WeakPolarHBondContact O-CB 3.31Å; G148-D151 PolarHBondContact O-N 2.98Å; D151-V153 PolarHBondContact OD1-N 3.1Å; D151-V153 VanDerWaalsContact OD1-N 3.1Å; D151-T154 PolarHBondContact OD1-N 2.92Å; D151-T154 PolarHBondContact OD1-OG1 3.4Å; D151-T154 WeakPolarHBondContact OD2-CB 3.43Å; D151-T154 PolarHBondContact OD2-OG1 2.86Å; D151-P155 WeakPolarHBondContact O-CD 3.33Å; D151-P155 WeakPolarHBondContact O-CG 3.44Å
152L98.8Very high98.6Very high105 Ų10554.9 Ų54.955%0.5533%0.327SS..  trans-85.1-14.5170.2-58.5-179.9000112.3T150 Y156T150-L152 PolarHBondContact O-N 3.05Å; T150-L152 VanDerWaalsContact O-N 3.13Å; L152-Y156 WeakPolarHBondContact O-CB 3.46Å; L152-Y156 PolarHBondContact O-N 3.15Å
153V98.8Very high98.6Very high0 Ų056.9 Ų56.90%033%0.326CS..Hα-helixtrans-72.2-47.4-175.6168.80000110.8M96 I101 D151 Y156 L157M96-V153 HydrophobicContact CB-CG2 4.43Å; M96-V153 HydrophobicContact CE-CB 4.19Å; M96-V153 HydrophobicContact CE-CG2 3.89Å; M96-V153 HydrophobicContact CG-CG2 4.1Å; I101-V153 HydrophobicContact CG2-CG1 3.71Å; I101-V153 HydrophobicContact CG2-CG2 4.37Å; D151-V153 PolarHBondContact OD1-N 3.1Å; D151-V153 VanDerWaalsContact OD1-N 3.1Å; V153-Y156 PolarHBondContact O-N 2.81Å; V153-L157 HydrophobicContact CG1-CD1 3.69Å; V153-L157 HydrophobicContact CG1-CG 4.33Å; V153-L157 WeakPolarHBondContact O-CB 3.19Å; V153-L157 WeakPolarHBondContact O-CG 3.42Å; V153-L157 PolarHBondContact O-N 3.21Å
154T98.8Very high98.7Very high27 Ų2756.1 Ų56.117%0.16632%0.318CS..Hα-helixtrans-58-55.2179.5-59.70000112.5R141 D151 Y156 L157 S158 F171 F173R141-T154 PolarHBondContact NH2-OG1 2.87Å; D151-T154 PolarHBondContact OD1-N 2.92Å; D151-T154 PolarHBondContact OD1-OG1 3.4Å; D151-T154 WeakPolarHBondContact OD2-CB 3.43Å; D151-T154 PolarHBondContact OD2-OG1 2.86Å; T154-Y156 VanDerWaalsContact C-N 3.34Å; T154-Y156 PolarHBondContact O-N 2.65Å; T154-L157 PolarHBondContact O-N 3.02Å; T154-S158 PolarHBondContact O-N 2.99Å; T154-S158 VanDerWaalsContact O-N 3.08Å; T154-S158 PolarHBondContact O-OG 2.93Å; T154-F171 HydrophobicContact CG2-CD1 4Å; T154-F171 HydrophobicContact CG2-CD2 4.39Å; T154-F171 HydrophobicContact CG2-CE1 3.84Å; T154-F171 HydrophobicContact CG2-CE2 4.24Å; T154-F171 HydrophobicContact CG2-CG 4.28Å; T154-F171 HydrophobicContact CG2-CZ 3.96Å; T154-F173 HydrophobicContact CG2-CZ 4.39Å
155P98.7Very high98.7Very high68 Ų6851.9 Ų51.944%0.44230%0.299SS..Hα-helixtrans-65.8-33.5178.924.8-34.3000113.4D151 T159D151-P155 WeakPolarHBondContact O-CD 3.33Å; D151-P155 WeakPolarHBondContact O-CG 3.44Å; P155-T159 WeakPolarHBondContact O-CB 3.21Å; P155-T159 PolarHBondContact O-N 2.91Å; P155-T159 PolarHBondContact O-OG1 2.64Å
156Y98.9Very high98.7Very high75 Ų7550.5 Ų50.529%0.29429%0.293SS..Hα-helixtrans-61.5-47.8173.5164.7-102.3000111.7I101 F109 L152 V153 T154 T159 F160I101-Y156 HydrophobicContact CD1-CE1 3.65Å; I101-Y156 HydrophobicContact CG1-CE1 3.98Å; I101-Y156 HydrophobicContact CG2-CD1 4.32Å; I101-Y156 HydrophobicContact CG2-CE1 4.32Å; F109-Y156 HydrophobicContact CD2-CE1 4.27Å; F109-Y156 HydrophobicContact CE2-CE1 4.15Å; L152-Y156 WeakPolarHBondContact O-CB 3.46Å; L152-Y156 PolarHBondContact O-N 3.15Å; V153-Y156 PolarHBondContact O-N 2.81Å; T154-Y156 VanDerWaalsContact C-N 3.34Å; T154-Y156 PolarHBondContact O-N 2.65Å; Y156-T159 WeakPolarHBondContact O-CB 3.47Å; Y156-T159 PolarHBondContact O-N 2.9Å; Y156-F160 PolarHBondContact O-N 3.01Å
157L98.9Very high98.7Very high0 Ų051.4 Ų51.40%031%0.307CS..Hα-helixtrans-63.2-44.5179.8-75.1171.2000111.7A94 I101 L105 F109 V137 V153 T154 T159 F160 L161 F171A94-L157 HydrophobicContact CB-CD1 3.68Å; I101-L157 HydrophobicContact CG2-CD1 4.38Å; I101-L157 HydrophobicContact CG2-CD2 4.29Å; I101-L157 HydrophobicContact CG2-CG 4.35Å; L105-L157 HydrophobicContact CD2-CD2 4.47Å; F109-L157 HydrophobicContact CE2-CD2 3.59Å; F109-L157 HydrophobicContact CZ-CD2 3.75Å; V137-L157 HydrophobicContact CG1-CD1 3.6Å; V137-L157 HydrophobicContact CG2-CD1 4.43Å; V153-L157 HydrophobicContact CG1-CD1 3.69Å; V153-L157 HydrophobicContact CG1-CG 4.33Å; V153-L157 WeakPolarHBondContact O-CB 3.19Å; V153-L157 WeakPolarHBondContact O-CG 3.42Å; V153-L157 PolarHBondContact O-N 3.21Å; T154-L157 PolarHBondContact O-N 3.02Å; L157-T159 VanDerWaalsContact C-N 3.28Å; L157-T159 PolarHBondContact O-N 3.36Å; L157-F160 PolarHBondContact O-N 3.29Å; L157-L161 VanDerWaalsContact O-CB 3.24Å; L157-L161 WeakPolarHBondContact O-CB 3.21Å; L157-L161 WeakPolarHBondContact O-CG 3.24Å; L157-L161 PolarHBondContact O-N 2.67Å; L157-F171 HydrophobicContact CB-CE1 4.04Å; L157-F171 HydrophobicContact CB-CZ 4.05Å; L157-F171 HydrophobicContact CD1-CE1 4.14Å
158S98.7Very high98.7Very high51 Ų5148 Ų4836%0.35729%0.289SS..Hα-helixtrans-59.2-40.9174.3-62.60000112T154 G162 F171T154-S158 PolarHBondContact O-N 2.99Å; T154-S158 VanDerWaalsContact O-N 3.08Å; T154-S158 PolarHBondContact O-OG 2.93Å; S158-G162 PolarHBondContact O-N 3.28Å; S158-F171 WeakPolarHBondContact OG-CE2 3.33Å; S158-F171 WeakPolarHBondContact OG-CZ 3.46Å
159T98.8Very high98.7Very high101 Ų10148.1 Ų48.162%0.6228%0.284SS*.Hα-helixtrans-65.6-50.8178.6-61.30000111.3P155 Y156 L157 F163P155-T159 WeakPolarHBondContact O-CB 3.21Å; P155-T159 PolarHBondContact O-N 2.91Å; P155-T159 PolarHBondContact O-OG1 2.64Å; Y156-T159 WeakPolarHBondContact O-CB 3.47Å; Y156-T159 PolarHBondContact O-N 2.9Å; L157-T159 VanDerWaalsContact C-N 3.28Å; L157-T159 PolarHBondContact O-N 3.36Å; T159-F163 VanDerWaalsContact O-CB 3.25Å; T159-F163 WeakPolarHBondContact O-CB 3.39Å; T159-F163 PolarHBondContact O-N 3.4Å
160F98.9Very high98.7Very high26 Ų2644.8 Ų44.811%0.11426%0.259CS..Hα-helixtrans-65.9-48.3-177.7176.7-91.7000112.1F109 A113 Y156 L157 F163 I164F109-F160 HydrophobicContact CB-CD1 4.41Å; F109-F160 HydrophobicContact CB-CD2 4.44Å; F109-F160 HydrophobicContact CB-CE1 3.74Å; F109-F160 HydrophobicContact CB-CE2 3.74Å; F109-F160 HydrophobicContact CB-CZ 3.36Å; F109-F160 AromaticContact CD1-CD1 3.89Å; F109-F160 HydrophobicContact CD1-CD1 3.89Å; F109-F160 AromaticContact CD1-CE1 3.24Å; F109-F160 HydrophobicContact CD1-CE1 3.24Å; F109-F160 AromaticContact CD1-CZ 3.77Å; F109-F160 HydrophobicContact CD1-CZ 3.77Å; F109-F160 AromaticContact CD2-CD1 3.74Å; F109-F160 HydrophobicContact CD2-CD1 3.74Å; F109-F160 AromaticContact CD2-CE1 3.81Å; F109-F160 HydrophobicContact CD2-CE1 3.81Å; F109-F160 HydrophobicContact CD2-CG 4.13Å; F109-F160 HydrophobicContact CD2-CZ 4.22Å; F109-F160 HydrophobicContact CE1-CD1 4.03Å; F109-F160 AromaticContact CE1-CE1 3.71Å; F109-F160 HydrophobicContact CE1-CE1 3.71Å; F109-F160 AromaticContact CE2-CD1 3.86Å; F109-F160 HydrophobicContact CE2-CD1 3.86Å; F109-F160 HydrophobicContact CE2-CE1 4.2Å; F109-F160 HydrophobicContact CE2-CG 4.43Å; F109-F160 AromaticContact CG-CD1 3.77Å; F109-F160 HydrophobicContact CG-CD1 3.77Å; F109-F160 AromaticContact CG-CE1 3.31Å; F109-F160 HydrophobicContact CG-CE1 3.31Å; F109-F160 HydrophobicContact CG-CE2 4.15Å; F109-F160 HydrophobicContact CG-CG 4.38Å; F109-F160 AromaticContact CG-CZ 3.54Å; F109-F160 HydrophobicContact CG-CZ 3.54Å; F109-F160 HydrophobicContact CZ-CD1 4.01Å; F109-F160 HydrophobicContact CZ-CE1 4.16Å; A113-F160 HydrophobicContact CB-CE2 3.92Å; A113-F160 HydrophobicContact CB-CZ 4.19Å; Y156-F160 PolarHBondContact O-N 3.01Å; L157-F160 PolarHBondContact O-N 3.29Å; F160-F163 WeakPolarHBondContact O-CB 3.38Å; F160-F163 PolarHBondContact O-N 3.16Å; F160-I164 HydrophobicContact CE1-CD1 4.11Å; F160-I164 HydrophobicContact CZ-CG2 4.39Å; F160-I164 PolarHBondContact O-N 3.04Å
161L98.9Very high98.7Very high3 Ų344 Ų442%0.01625%0.251CS..Hα-helixtrans-63.9-44.7179.9-67172.7000110.8I92 A135 V137 L157 F163 I164 G165 I166 V169I92-L161 HydrophobicContact CD1-CD1 4.04Å; I92-L161 HydrophobicContact CD1-CD2 3.7Å; I92-L161 HydrophobicContact CD1-CG 4.5Å; A135-L161 HydrophobicContact CB-CD1 4.45Å; V137-L161 HydrophobicContact CG2-CD1 4.11Å; L157-L161 VanDerWaalsContact O-CB 3.24Å; L157-L161 WeakPolarHBondContact O-CB 3.21Å; L157-L161 WeakPolarHBondContact O-CG 3.24Å; L157-L161 PolarHBondContact O-N 2.67Å; L161-F163 VanDerWaalsContact C-N 3.31Å; L161-F163 PolarHBondContact O-N 3.02Å; L161-I164 WeakPolarHBondContact O-CG1 3.34Å; L161-I164 PolarHBondContact O-N 2.63Å; L161-G165 PolarHBondContact O-N 3.11Å; L161-G165 VanDerWaalsContact O-N 3.16Å; L161-I166 CarbonylContact C-O 3.45Å; L161-I166 HydrophobicContact CB-CB 4.17Å; L161-I166 HydrophobicContact CD2-CD1 4.31Å; L161-I166 WeakPolarHBondContact O-CA 3.5Å; L161-I166 PolarHBondContact O-N 3.08Å; L161-V169 HydrophobicContact CB-CG2 4.27Å; L161-V169 HydrophobicContact CD1-CG1 4Å; L161-V169 HydrophobicContact CD1-CG2 4.13Å
162G98.6Very high98.7Very high27 Ų2743.5 Ų43.528%0.27825%0.248SC..Hα-helixtrans-60.4-39.7175.100000112.6S158 I164 G165 I166S158-G162 PolarHBondContact O-N 3.28Å; G162-I164 VanDerWaalsContact C-N 3.33Å; G162-I164 PolarHBondContact O-N 2.91Å; G162-G165 PolarHBondContact O-N 3.32Å; G162-I166 PolarHBondContact N-O 2.74Å
163F98.7Very high98.7Very high77 Ų7740.3 Ų40.334%0.33823%0.23SC..Hα-helixtrans-60.1-38.7178.2178.3-103.2000113.1F119 P126 G128 T159 F160 L161 G165F119-F163 HydrophobicContact CB-CE1 4.21Å; F119-F163 HydrophobicContact CB-CZ 4.4Å; F119-F163 HydrophobicContact CD1-CD1 4.43Å; F119-F163 AromaticContact CD1-CE1 3.53Å; F119-F163 HydrophobicContact CD1-CE1 3.53Å; F119-F163 HydrophobicContact CD1-CZ 4.03Å; F119-F163 AromaticContact CD2-CE1 3.93Å; F119-F163 HydrophobicContact CD2-CE1 3.93Å; F119-F163 HydrophobicContact CD2-CE2 4.37Å; F119-F163 AromaticContact CD2-CZ 3.53Å; F119-F163 HydrophobicContact CD2-CZ 3.53Å; F119-F163 AromaticContact CE1-CE1 3.76Å; F119-F163 HydrophobicContact CE1-CE1 3.76Å; F119-F163 HydrophobicContact CE1-CZ 4.13Å; F119-F163 HydrophobicContact CE2-CE1 4.15Å; F119-F163 AromaticContact CE2-CZ 3.66Å; F119-F163 HydrophobicContact CE2-CZ 3.66Å; F119-F163 HydrophobicContact CG-CD1 4.47Å; F119-F163 AromaticContact CG-CE1 3.61Å; F119-F163 HydrophobicContact CG-CE1 3.61Å; F119-F163 AromaticContact CG-CZ 3.72Å; F119-F163 HydrophobicContact CG-CZ 3.72Å; F119-F163 HydrophobicContact CZ-CE1 4.06Å; F119-F163 AromaticContact CZ-CZ 3.95Å; F119-F163 HydrophobicContact CZ-CZ 3.95Å; P126-F163 HydrophobicContact CB-CD2 4.15Å; P126-F163 HydrophobicContact CB-CE2 3.5Å; P126-F163 HydrophobicContact CB-CZ 4.32Å; P126-F163 HydrophobicContact CG-CE2 3.93Å; G128-F163 WeakPolarHBondContact CA-O 3.28Å; T159-F163 VanDerWaalsContact O-CB 3.25Å; T159-F163 WeakPolarHBondContact O-CB 3.39Å; T159-F163 PolarHBondContact O-N 3.4Å; F160-F163 WeakPolarHBondContact O-CB 3.38Å; F160-F163 PolarHBondContact O-N 3.16Å; L161-F163 VanDerWaalsContact C-N 3.31Å; L161-F163 PolarHBondContact O-N 3.02Å; F163-G165 VanDerWaalsContact C-N 3.33Å
164I98.8Very high98.7Very high2 Ų240.3 Ų40.31%0.0123%0.23CC..Hα-helixtrans-85.1-4.3175.565.7169.7000113.5L84 V112 G128 L129 V130 F160 L161 G162 I166L84-I164 HydrophobicContact CD2-CD1 4.14Å; V112-I164 HydrophobicContact CG1-CD1 4.42Å; G128-I164 CarbonylContact C-O 3.59Å; G128-I164 WeakPolarHBondContact CA-O 3.45Å; L129-I164 PolarHBondContact N-O 3.41Å; L129-I164 VanDerWaalsContact N-O 3.09Å; V130-I164 WeakPolarHBondContact CB-O 3.34Å; V130-I164 HydrophobicContact CG2-CB 4.49Å; V130-I164 PolarHBondContact N-O 3.38Å; F160-I164 HydrophobicContact CE1-CD1 4.11Å; F160-I164 HydrophobicContact CZ-CG2 4.39Å; F160-I164 PolarHBondContact O-N 3.04Å; L161-I164 WeakPolarHBondContact O-CG1 3.34Å; L161-I164 PolarHBondContact O-N 2.63Å; G162-I164 VanDerWaalsContact C-N 3.33Å; G162-I164 PolarHBondContact O-N 2.91Å; I164-I166 HydrophobicContact CD1-CD1 3.99Å; I164-I166 HydrophobicContact CD1-CG1 4.45Å; I164-I166 HydrophobicContact CG1-CD1 4.39Å; I164-I166 HydrophobicContact CG1-CG1 4.31Å
165G98.7Very high98.7Very high14 Ų1440.3 Ų40.314%0.14423%0.228CC..THydrogen-bonded Turntrans111.31.3172.200000115.7V130 L161 G162 F163 T167V130-G165 CarbonylContact O-C 3.54Å; L161-G165 PolarHBondContact O-N 3.11Å; L161-G165 VanDerWaalsContact O-N 3.16Å; G162-G165 PolarHBondContact O-N 3.32Å; F163-G165 VanDerWaalsContact C-N 3.33Å; G165-T167 PolarHBondContact O-N 2.86Å
166I98.8Very high98.7Very high2 Ų237 Ų371%0.0121%0.207CC..  trans-92.690.5179.1-53.7177.9000108.6L84 V130 K133 A135 L161 G162 I164 V169L84-I166 HydrophobicContact CD1-CD1 4.26Å; V130-I166 HydrophobicContact CB-CG1 4.26Å; V130-I166 HydrophobicContact CG1-CD1 4.03Å; V130-I166 HydrophobicContact CG1-CG1 4.03Å; K133-I166 HydrophobicContact CB-CD1 4.47Å; K133-I166 HydrophobicContact CB-CG1 4.08Å; K133-I166 HydrophobicContact CB-CG2 4.13Å; K133-I166 HydrophobicContact CG-CD1 4.5Å; K133-I166 HydrophobicContact CG-CG1 4.16Å; A135-I166 HydrophobicContact CB-CG2 3.64Å; L161-I166 CarbonylContact C-O 3.45Å; L161-I166 HydrophobicContact CB-CB 4.17Å; L161-I166 HydrophobicContact CD2-CD1 4.31Å; L161-I166 WeakPolarHBondContact O-CA 3.5Å; L161-I166 PolarHBondContact O-N 3.08Å; G162-I166 PolarHBondContact N-O 2.74Å; I164-I166 HydrophobicContact CD1-CD1 3.99Å; I164-I166 HydrophobicContact CD1-CG1 4.45Å; I164-I166 HydrophobicContact CG1-CD1 4.39Å; I164-I166 HydrophobicContact CG1-CG1 4.31Å; I166-V169 HydrophobicContact CG2-CG2 4.45Å; I166-V169 WeakPolarHBondContact O-CG2 3.46Å
167T98.4Very high98.7Very high120 Ų12035.2 Ų35.274%0.73620%0.201SC*.  trans-101.3-19.2-173.854.40000114.4G165 V169G165-T167 PolarHBondContact O-N 2.86Å; T167-V169 PolarHBondContact O-N 2.85Å
168D98.6Very high98.6Very high80 Ų8038.9 Ų38.943%0.42823%0.232SC..EExtended strand (participates in β ladder)trans-85.196.7169.3178.810.6000109.1A135 N170A135-D168 PolarHBondContact N-O 3.09Å; D168-N170 PolarHBondContact OD1-ND2 3.28Å
169V98.6Very high98.6Very high30 Ų3043.3 Ų43.318%0.18224%0.242CC..EExtended strand (participates in β ladder)trans-126.9119.1-176-169.30000110.2A135 V137 L161 I166 T167 F171A135-V169 HydrophobicContact CB-CB 4.46Å; A135-V169 HydrophobicContact CB-CG1 4.17Å; A135-V169 HydrophobicContact CB-CG2 4.21Å; A135-V169 WeakPolarHBondContact O-CA 3.4Å; V137-V169 HydrophobicContact CG2-CG1 3.82Å; L161-V169 HydrophobicContact CB-CG2 4.27Å; L161-V169 HydrophobicContact CD1-CG1 4Å; L161-V169 HydrophobicContact CD1-CG2 4.13Å; I166-V169 HydrophobicContact CG2-CG2 4.45Å; I166-V169 WeakPolarHBondContact O-CG2 3.46Å; T167-V169 PolarHBondContact O-N 2.85Å; V169-F171 HydrophobicContact CB-CE2 4.17Å; V169-F171 HydrophobicContact CG1-CD2 4.08Å; V169-F171 HydrophobicContact CG1-CE2 3.5Å; V169-F171 HydrophobicContact CG1-CZ 3.87Å
170N98.5Very high98.5Very high59 Ų5939.8 Ų39.832%0.31623%0.226SC..EExtended strand (participates in β ladder)trans-104.1131.8173.9-69.4-87.9000109.9A135 I136 V137 D168 I198A135-N170 PolarHBondContact O-N 2.88Å; I136-N170 CarbonylContact C-O 3.18Å; I136-N170 WeakPolarHBondContact CA-O 3.34Å; V137-N170 PolarHBondContact N-O 3.16Å; D168-N170 PolarHBondContact OD1-ND2 3.28Å; N170-I198 HydrophobicContact CB-CD1 3.96Å
171F98.8Very high98.4Very high44 Ų4444 Ų4419%0.19326%0.255CS..EExtended strand (participates in β ladder)trans-105.9128.8179.3-71.8-97.7000111.4V137 T154 L157 S158 V169 F173V137-F171 HydrophobicContact CB-CD1 3.63Å; V137-F171 HydrophobicContact CB-CE1 3.79Å; V137-F171 HydrophobicContact CB-CG 4.27Å; V137-F171 HydrophobicContact CG1-CD1 3.67Å; V137-F171 HydrophobicContact CG1-CE1 3.73Å; V137-F171 HydrophobicContact CG2-CD1 4.26Å; V137-F171 HydrophobicContact CG2-CE1 3.93Å; V137-F171 HydrophobicContact CG2-CZ 4.28Å; T154-F171 HydrophobicContact CG2-CD1 4Å; T154-F171 HydrophobicContact CG2-CD2 4.39Å; T154-F171 HydrophobicContact CG2-CE1 3.84Å; T154-F171 HydrophobicContact CG2-CE2 4.24Å; T154-F171 HydrophobicContact CG2-CG 4.28Å; T154-F171 HydrophobicContact CG2-CZ 3.96Å; L157-F171 HydrophobicContact CB-CE1 4.04Å; L157-F171 HydrophobicContact CB-CZ 4.05Å; L157-F171 HydrophobicContact CD1-CE1 4.14Å; S158-F171 WeakPolarHBondContact OG-CE2 3.33Å; S158-F171 WeakPolarHBondContact OG-CZ 3.46Å; V169-F171 HydrophobicContact CB-CE2 4.17Å; V169-F171 HydrophobicContact CG1-CD2 4.08Å; V169-F171 HydrophobicContact CG1-CE2 3.5Å; V169-F171 HydrophobicContact CG1-CZ 3.87Å; F171-F173 HydrophobicContact CB-CD2 4.28Å; F171-F173 HydrophobicContact CB-CE2 3.48Å; F171-F173 VanDerWaalsContact CB-CE2 3.48Å; F171-F173 HydrophobicContact CB-CZ 3.8Å; F171-F173 HydrophobicContact CG-CZ 4.41Å
172V98.8Very high98.4Very high2 Ų252 Ų521%0.01229%0.293CS..EExtended strand (participates in β ladder)trans-111.7124.2172.21770000108.5I136 V137 I138 T139 A191 A194 I195 I198I136-V172 HydrophobicContact CG2-CG2 4.12Å; V137-V172 PolarHBondContact O-N 3.4Å; I138-V172 HydrophobicContact CG1-CB 4.4Å; T139-V172 WeakPolarHBondContact CG2-O 3.39Å; T139-V172 PolarHBondContact N-O 3.48Å; V172-A191 HydrophobicContact CG1-CB 3.74Å; V172-A191 WeakPolarHBondContact CG1-O 3.43Å; V172-A194 HydrophobicContact CG1-CB 4.21Å; V172-A194 HydrophobicContact CG2-CB 4.25Å; V172-I195 HydrophobicContact CG1-CD1 4.4Å; V172-I195 HydrophobicContact CG1-CG1 4.11Å; V172-I195 HydrophobicContact CG2-CG1 4.14Å; V172-I198 HydrophobicContact CG2-CD1 3.56Å
173F98.8Very high98.3Very high39 Ų3954.2 Ų54.217%0.17130%0.297CS..EExtended strand (participates in β ladder)trans-108.2133.6-173.7-65.5-94.2000111.4T139 R141 K146 T154 F171 E175T139-F173 HydrophobicContact CG2-CD1 3.86Å; T139-F173 HydrophobicContact CG2-CE1 4.03Å; T139-F173 HydrophobicContact CG2-CG 4.39Å; R141-F173 VanDerWaalsContact CZ-CD1 3.49Å; R141-F173 VanDerWaalsContact NH1-CD1 3.3Å; K146-F173 HydrophobicContact CB-CD1 4.11Å; K146-F173 HydrophobicContact CB-CE1 4.19Å; K146-F173 HydrophobicContact CD-CD1 4.16Å; K146-F173 HydrophobicContact CD-CD2 3.83Å; K146-F173 HydrophobicContact CD-CE1 4.33Å; K146-F173 HydrophobicContact CD-CE2 4Å; K146-F173 HydrophobicContact CD-CG 3.92Å; K146-F173 HydrophobicContact CD-CZ 4.25Å; K146-F173 HydrophobicContact CG-CD1 4.06Å; K146-F173 HydrophobicContact CG-CD2 4.42Å; K146-F173 HydrophobicContact CG-CE1 3.9Å; K146-F173 HydrophobicContact CG-CE2 4.26Å; K146-F173 HydrophobicContact CG-CG 4.33Å; K146-F173 HydrophobicContact CG-CZ 4Å; T154-F173 HydrophobicContact CG2-CZ 4.39Å; F171-F173 HydrophobicContact CB-CD2 4.28Å; F171-F173 HydrophobicContact CB-CE2 3.48Å; F171-F173 VanDerWaalsContact CB-CE2 3.48Å; F171-F173 HydrophobicContact CB-CZ 3.8Å; F171-F173 HydrophobicContact CG-CZ 4.41Å; F173-E175 HydrophobicContact CB-CG 4.28Å
174A98.7Very high98.3Very high0 Ų051.2 Ų51.20%029%0.287CS..EExtended strand (participates in β ladder)trans-125.193.116600000109.3L21 T139 S140 R141 I177 A187 A191L21-A174 HydrophobicContact CD1-CB 3.58Å; T139-A174 PolarHBondContact O-N 3.37Å; S140-A174 CarbonylContact C-O 3.56Å; S140-A174 WeakPolarHBondContact CA-O 3.39Å; R141-A174 PolarHBondContact N-O 3.27Å; A174-I177 HydrophobicContact CB-CD1 4.48Å; A174-A187 HydrophobicContact CB-CB 4.4Å; A174-A191 HydrophobicContact CB-CB 4.21Å
175E98.6Very high98.2Very high26 Ų2654.1 Ų54.112%0.12131%0.31CS..  trans-108.7162-172.9-57.8-141.1116.700112.8R141 I144 H145 K146 F173 I177 A187R141-E175 HydrophobicContact CB-CG 4.48Å; R141-E175 VanDerWaalsContact CD-OE1 3.27Å; R141-E175 WeakPolarHBondContact CD-OE1 3.33Å; R141-E175 IonicContact CZ-OE1 2.67Å; R141-E175 IonicContact NE-OE1 2.61Å; R141-E175 IonicContact NH1-OE1 3.38Å; R141-E175 PolarHBondContact NH1-OE1 2.81Å; I144-E175 WeakPolarHBondContact CA-OE2 3.46Å; I144-E175 HydrophobicContact CG1-CB 4.18Å; H145-E175 VanDerWaalsContact N-CD 3.28Å; H145-E175 PolarHBondContact N-OE1 2.67Å; H145-E175 PolarHBondContact N-OE2 3.16Å; K146-E175 VanDerWaalsContact CB-OE2 3.26Å; K146-E175 WeakPolarHBondContact CB-OE2 3.36Å; K146-E175 PolarHBondContact N-OE1 3.38Å; K146-E175 PolarHBondContact N-OE2 3.06Å; F173-E175 HydrophobicContact CB-CG 4.28Å; E175-I177 VanDerWaalsContact C-N 3.29Å; E175-I177 PolarHBondContact O-N 3.39Å; E175-A187 VanDerWaalsContact O-CB 3.23Å; E175-A187 WeakPolarHBondContact O-CB 3.18Å
176G98.3Very high98.2Very high0 Ų058.8 Ų58.80%033%0.327CS..  trans74.219.517800000114R141 G142 G143 A178 Y179R141-G176 PolarHBondContact O-N 2.87Å; G142-G176 CarbonylContact O-C 3.57Å; G142-G176 VanDerWaalsContact O-C 3.28Å; G142-G176 VanDerWaalsContact O-CA 3.26Å; G142-G176 WeakPolarHBondContact O-CA 3.39Å; G143-G176 PolarHBondContact O-N 2.6Å; G176-A178 PolarHBondContact O-N 2.89Å; G176-Y179 VanDerWaalsContact CA-CD2 3.46Å; G176-Y179 WeakPolarHBondContact O-CB 3.25Å; G176-Y179 PolarHBondContact O-N 3.01Å
177I98.4Very high98.2Very high36 Ų3659.1 Ų59.119%0.18533%0.33CS..G310 helixtrans-57.8-33179.7-58.9-56.2000111.6Q17 R141 G142 A174 E175 Y179 A184 A187Q17-I177 HydrophobicContact CB-CD1 4.46Å; Q17-I177 HydrophobicContact CG-CD1 4.01Å; Q17-I177 HydrophobicContact CG-CG1 4.09Å; Q17-I177 HydrophobicContact CG-CG2 3.7Å; R141-I177 WeakPolarHBondContact O-CB 3.49Å; R141-I177 VanDerWaalsContact O-CG1 3.29Å; R141-I177 WeakPolarHBondContact O-CG1 3.47Å; R141-I177 PolarHBondContact O-N 3.42Å; G142-I177 PolarHBondContact O-N 2.92Å; A174-I177 HydrophobicContact CB-CD1 4.48Å; E175-I177 VanDerWaalsContact C-N 3.29Å; E175-I177 PolarHBondContact O-N 3.39Å; I177-Y179 VanDerWaalsContact C-N 3.26Å; I177-Y179 PolarHBondContact O-N 3.24Å; I177-A184 HydrophobicContact CD1-CB 4.16Å; I177-A184 HydrophobicContact CG2-CB 4.47Å; I177-A187 HydrophobicContact CD1-CB 3.81Å
178A97.2Very high98.2Very high78 Ų7854.3 Ų54.365%0.64530%0.299SS*.G310 helixtrans-77.2-8.1-178.400000113.8G142 G176 G180G142-A178 WeakPolarHBondContact O-CB 3.16Å; G142-A178 PolarHBondContact O-N 2.81Å; G176-A178 PolarHBondContact O-N 2.89Å; A178-G180 PolarHBondContact O-N 2.94Å
179Y98Very high98.2Very high144 Ų14454 Ų5457%0.56530%0.304SS*.G310 helixtrans-82.13.5179.8-61.5-46.6000114.2I144 G176 I177I144-Y179 HydrophobicContact CD1-CD2 4.49Å; I144-Y179 HydrophobicContact CD1-CE2 3.76Å; I144-Y179 HydrophobicContact CG1-CE2 3.94Å; G176-Y179 VanDerWaalsContact CA-CD2 3.46Å; G176-Y179 WeakPolarHBondContact O-CB 3.25Å; G176-Y179 PolarHBondContact O-N 3.01Å; I177-Y179 VanDerWaalsContact C-N 3.26Å; I177-Y179 PolarHBondContact O-N 3.24Å
180G97.4Very high98.2Very high27 Ų2756.6 Ų56.628%0.27832%0.316SS..  trans111.1176.2175.300000113.6A178 E182 M183 A184A178-G180 PolarHBondContact O-N 2.94Å; G180-E182 PolarHBondContact O-N 3.13Å; G180-M183 PolarHBondContact O-N 3.16Å; G180-A184 PolarHBondContact O-N 3.2Å
181P97.3Very high98.2Very high113 Ų11353.8 Ų53.873%0.73430%0.301SS*.Hα-helixtrans-65-35.6-16724.3-34000113.8A184 A185P181-A184 PolarHBondContact O-N 2.65Å; P181-A185 VanDerWaalsContact O-CB 3.32Å; P181-A185 WeakPolarHBondContact O-CB 3.47Å; P181-A185 PolarHBondContact O-N 2.89Å
182E97.9Very high98.2Very high173 Ų17355.2 Ų55.281%0.80831%0.308SS*.Hα-helixtrans-65-45.3177.4-70.9-174.3170.100111.7G180 A185 K186G180-E182 PolarHBondContact O-N 3.13Å; E182-A185 PolarHBondContact O-N 3.1Å; E182-K186 PolarHBondContact O-N 3.24Å
183M96.8Very high98.2Very high72 Ų7257.6 Ų57.636%0.35533%0.327SS..Hα-helixtrans-66.6-39.9176.8-74.9-60.4-60.900111.6G180 K186 A187G180-M183 PolarHBondContact O-N 3.16Å; M183-K186 PolarHBondContact O-N 3.4Å; M183-A187 WeakPolarHBondContact O-CB 3.43Å; M183-A187 PolarHBondContact O-N 2.93Å
184A97.9Very high98.2Very high15 Ų1557.5 Ų57.512%0.12433%0.333CS..Hα-helixtrans-62.5-42.7174.300000112.2I177 G180 P181 A187 Q188I177-A184 HydrophobicContact CD1-CB 4.16Å; I177-A184 HydrophobicContact CG2-CB 4.47Å; G180-A184 PolarHBondContact O-N 3.2Å; P181-A184 PolarHBondContact O-N 2.65Å; A184-A187 PolarHBondContact O-N 3.08Å; A184-Q188 WeakPolarHBondContact O-CB 3.25Å; A184-Q188 WeakPolarHBondContact O-CG 3.36Å; A184-Q188 PolarHBondContact O-N 3.38Å
185A98.3Very high98.2Very high62 Ų6257.5 Ų57.551%0.51233%0.333SS..Hα-helixtrans-64.1-41.3176.500000112P181 E182 Q188 S189P181-A185 VanDerWaalsContact O-CB 3.32Å; P181-A185 WeakPolarHBondContact O-CB 3.47Å; P181-A185 PolarHBondContact O-N 2.89Å; E182-A185 PolarHBondContact O-N 3.1Å; A185-Q188 PolarHBondContact O-N 2.87Å; A185-S189 PolarHBondContact O-N 3.2Å
186K98.5Very high98.2Very high112 Ų11258.4 Ų58.449%0.48734%0.339SS..Hα-helixtrans-62.1-47.2173.6176.1164172.838.80111.7E182 M183 Q188 S189 D190E182-K186 PolarHBondContact O-N 3.24Å; M183-K186 PolarHBondContact O-N 3.4Å; K186-Q188 VanDerWaalsContact C-N 3.3Å; K186-Q188 PolarHBondContact O-N 3.42Å; K186-S189 WeakPolarHBondContact O-CB 3.36Å; K186-S189 PolarHBondContact O-N 2.95Å; K186-S189 VanDerWaalsContact O-N 3.13Å; K186-D190 VanDerWaalsContact NZ-CG 3.29Å; K186-D190 IonicContact NZ-OD1 3.9Å; K186-D190 PolarHBondContact NZ-OD1 2.94Å; K186-D190 IonicContact NZ-OD2 2.96Å; K186-D190 PolarHBondContact NZ-OD2 3Å; K186-D190 PolarHBondContact O-N 3.27Å
187A98.5Very high98.2Very high9 Ų962.2 Ų62.27%0.07437%0.366CS..Hα-helixtrans-59.6-41.6178.300000112A174 E175 I177 M183 A184 A191A174-A187 HydrophobicContact CB-CB 4.4Å; E175-A187 VanDerWaalsContact O-CB 3.23Å; E175-A187 WeakPolarHBondContact O-CB 3.18Å; I177-A187 HydrophobicContact CD1-CB 3.81Å; M183-A187 WeakPolarHBondContact O-CB 3.43Å; M183-A187 PolarHBondContact O-N 2.93Å; A184-A187 PolarHBondContact O-N 3.08Å; A187-A191 VanDerWaalsContact O-CB 3.23Å; A187-A191 WeakPolarHBondContact O-CB 3.2Å; A187-A191 PolarHBondContact O-N 2.99Å
188Q98.5Very high98.1Very high19 Ų1961.6 Ų61.69%0.08936%0.363CS..Hα-helixtrans-60.7-47.5172.7-77.1-74.4-21.500111.5Q17 A184 A185 K186 A191 K192Q17-Q188 PolarHBondContact O-NE2 3.25Å; A184-Q188 WeakPolarHBondContact O-CB 3.25Å; A184-Q188 WeakPolarHBondContact O-CG 3.36Å; A184-Q188 PolarHBondContact O-N 3.38Å; A185-Q188 PolarHBondContact O-N 2.87Å; K186-Q188 VanDerWaalsContact C-N 3.3Å; K186-Q188 PolarHBondContact O-N 3.42Å; Q188-A191 PolarHBondContact O-N 2.78Å; Q188-K192 WeakPolarHBondContact O-CB 3.48Å; Q188-K192 WeakPolarHBondContact O-CG 3.49Å; Q188-K192 PolarHBondContact O-N 2.81Å
189S98.7Very high98Very high75 Ų7557.9 Ų57.952%0.52433%0.332SS..Hα-helixtrans-60.7-46.6179.4-171.60000112.5A185 K186 K192 A193A185-S189 PolarHBondContact O-N 3.2Å; K186-S189 WeakPolarHBondContact O-CB 3.36Å; K186-S189 PolarHBondContact O-N 2.95Å; K186-S189 VanDerWaalsContact O-N 3.13Å; S189-K192 PolarHBondContact O-N 3.02Å; S189-A193 PolarHBondContact O-N 3.27Å; S189-A193 VanDerWaalsContact O-N 3.09Å
190D98.6Very high97.8Very high83 Ų8354.4 Ų54.444%0.44433%0.333SS..Hα-helixtrans-65.4-41.8-179.9-64.8-17.9000111K186 A193 A194K186-D190 VanDerWaalsContact NZ-CG 3.29Å; K186-D190 IonicContact NZ-OD1 3.9Å; K186-D190 PolarHBondContact NZ-OD1 2.94Å; K186-D190 IonicContact NZ-OD2 2.96Å; K186-D190 PolarHBondContact NZ-OD2 3Å; K186-D190 PolarHBondContact O-N 3.27Å; D190-A193 PolarHBondContact O-N 3.42Å; D190-A194 PolarHBondContact O-N 3.05Å; D190-A194 VanDerWaalsContact O-N 3.1Å
191A98.7Very high97.3Very high1 Ų158.5 Ų58.51%0.00837%0.365CS..Hα-helixtrans-64.5-39.5176.500000112.4L21 V172 A174 A187 Q188 A194 I195L21-A191 HydrophobicContact CD1-CB 3.88Å; L21-A191 HydrophobicContact CD2-CB 3.6Å; L21-A191 HydrophobicContact CG-CB 4.41Å; V172-A191 HydrophobicContact CG1-CB 3.74Å; V172-A191 WeakPolarHBondContact CG1-O 3.43Å; A174-A191 HydrophobicContact CB-CB 4.21Å; A187-A191 VanDerWaalsContact O-CB 3.23Å; A187-A191 WeakPolarHBondContact O-CB 3.2Å; A187-A191 PolarHBondContact O-N 2.99Å; Q188-A191 PolarHBondContact O-N 2.78Å; A191-A194 PolarHBondContact O-N 2.82Å; A191-I195 WeakPolarHBondContact O-CG1 3.37Å; A191-I195 PolarHBondContact O-N 3.3Å
192K98.8Very high97.3Very high74 Ų7455.8 Ų55.832%0.32235%0.346SS..Hα-helixtrans-62.1-44.2174.8-74.3179177.1-1730111.9L21 Y24 Q188 S189 A194 I195 D196L21-K192 HydrophobicContact CD2-CG 4.01Å; Y24-K192 HydrophobicContact CD1-CB 3.98Å; Y24-K192 HydrophobicContact CD1-CD 4.26Å; Y24-K192 HydrophobicContact CD1-CG 3.56Å; Y24-K192 HydrophobicContact CD2-CD 3.96Å; Y24-K192 HydrophobicContact CD2-CG 4.18Å; Y24-K192 HydrophobicContact CE1-CB 3.53Å; Y24-K192 HydrophobicContact CE1-CD 4.24Å; Y24-K192 HydrophobicContact CE1-CG 3.62Å; Y24-K192 HydrophobicContact CE2-CD 3.94Å; Y24-K192 HydrophobicContact CE2-CG 4.23Å; Y24-K192 HydrophobicContact CG-CD 4.1Å; Y24-K192 HydrophobicContact CG-CG 3.83Å; Q188-K192 WeakPolarHBondContact O-CB 3.48Å; Q188-K192 WeakPolarHBondContact O-CG 3.49Å; Q188-K192 PolarHBondContact O-N 2.81Å; S189-K192 PolarHBondContact O-N 3.02Å; K192-A194 VanDerWaalsContact C-N 3.3Å; K192-A194 PolarHBondContact O-N 3.4Å; K192-I195 WeakPolarHBondContact O-CB 3.5Å; K192-I195 PolarHBondContact O-N 3.03Å; K192-I195 VanDerWaalsContact O-N 3.13Å; K192-D196 VanDerWaalsContact O-CG 3.3Å; K192-D196 PolarHBondContact O-N 3.38Å
193A98.7Very high97.2Very high52 Ų5249.6 Ų49.643%0.4332%0.322SS..Hα-helixtrans-62.3-36.917600000112.7S189 D190 D196 S197S189-A193 PolarHBondContact O-N 3.27Å; S189-A193 VanDerWaalsContact O-N 3.09Å; D190-A193 PolarHBondContact O-N 3.42Å; A193-D196 PolarHBondContact O-N 3.23Å; A193-S197 PolarHBondContact O-N 2.83Å; A193-S197 PolarHBondContact O-OG 2.76Å
194A98.5Very high97.3Very high36 Ų3648.4 Ų48.430%0.29832%0.32SS..Hα-helixtrans-65.5-42.5172.900000111.8V172 D190 A191 K192 S197 I198V172-A194 HydrophobicContact CG1-CB 4.21Å; V172-A194 HydrophobicContact CG2-CB 4.25Å; D190-A194 PolarHBondContact O-N 3.05Å; D190-A194 VanDerWaalsContact O-N 3.1Å; A191-A194 PolarHBondContact O-N 2.82Å; K192-A194 VanDerWaalsContact C-N 3.3Å; K192-A194 PolarHBondContact O-N 3.4Å; A194-S197 PolarHBondContact O-N 2.84Å; A194-I198 WeakPolarHBondContact O-CG1 3.43Å; A194-I198 PolarHBondContact O-N 2.72Å; A194-I198 VanDerWaalsContact O-N 3.13Å
195I98.6Very high97.2Very high0 Ų050.4 Ų50.40%033%0.331CS..Hα-helixtrans-58.9-48.9172.9-71.9164.3000110.4L21 Y24 F25 I138 V172 A191 K192 S197 I198 V199L21-I195 HydrophobicContact CB-CD1 4.33Å; L21-I195 HydrophobicContact CD2-CD1 4.18Å; Y24-I195 HydrophobicContact CD1-CB 4.31Å; Y24-I195 HydrophobicContact CD1-CD1 4.16Å; Y24-I195 HydrophobicContact CD1-CG2 3.97Å; Y24-I195 HydrophobicContact CE1-CB 4.35Å; Y24-I195 HydrophobicContact CE1-CG2 4.12Å; F25-I195 HydrophobicContact CB-CD1 4.47Å; F25-I195 HydrophobicContact CB-CG2 4.12Å; F25-I195 HydrophobicContact CD2-CG2 3.88Å; F25-I195 HydrophobicContact CG-CG2 4.39Å; I138-I195 HydrophobicContact CD1-CD1 4.15Å; V172-I195 HydrophobicContact CG1-CD1 4.4Å; V172-I195 HydrophobicContact CG1-CG1 4.11Å; V172-I195 HydrophobicContact CG2-CG1 4.14Å; A191-I195 WeakPolarHBondContact O-CG1 3.37Å; A191-I195 PolarHBondContact O-N 3.3Å; K192-I195 WeakPolarHBondContact O-CB 3.5Å; K192-I195 PolarHBondContact O-N 3.03Å; K192-I195 VanDerWaalsContact O-N 3.13Å; I195-S197 PolarHBondContact O-N 3.05Å; I195-I198 PolarHBondContact O-N 3.4Å; I195-V199 HydrophobicContact CG2-CG2 3.87Å; I195-V199 VanDerWaalsContact O-CG2 3.24Å; I195-V199 WeakPolarHBondContact O-CG2 3.48Å; I195-V199 PolarHBondContact O-N 2.99Å
196D98.3Very high97.2Very high46 Ų4649.6 Ų49.625%0.24632%0.32CS..Hα-helixtrans-56.8-37.9-178.5-70.3-38.3000112.5Y24 Q28 K32 K192 A193 A200Y24-D196 VanDerWaalsContact OH-CG 3.31Å; Y24-D196 PolarHBondContact OH-OD1 3.35Å; Y24-D196 PolarHBondContact OH-OD2 2.73Å; Q28-D196 PolarHBondContact NE2-OD1 3.41Å; K32-D196 PolarHBondContact NZ-O 2.72Å; K192-D196 VanDerWaalsContact O-CG 3.3Å; K192-D196 PolarHBondContact O-N 3.38Å; A193-D196 PolarHBondContact O-N 3.23Å; D196-A200 VanDerWaalsContact O-CB 3.29Å; D196-A200 WeakPolarHBondContact O-CB 3.4Å; D196-A200 PolarHBondContact O-N 3.15Å
197S97.7Very high97.1Very high80 Ų8045.5 Ų45.556%0.55931%0.309SS*.Hα-helixtrans-67.5-42.9176-56.70000112A193 A194 I195 A200 A201A193-S197 PolarHBondContact O-N 2.83Å; A193-S197 PolarHBondContact O-OG 2.76Å; A194-S197 PolarHBondContact O-N 2.84Å; I195-S197 PolarHBondContact O-N 3.05Å; S197-A200 PolarHBondContact O-N 3.2Å; S197-A201 PolarHBondContact O-N 3.06Å
198I96.7Very high97Very high22 Ų2248.1 Ų48.111%0.11333%0.326CS..Hα-helixtrans-68.7-36.5178.8-65165.6000111.7K134 I136 N170 V172 A194 I195 A200K134-I198 PolarHBondContact NZ-O 2.71Å; I136-I198 HydrophobicContact CD1-CG2 4.41Å; I136-I198 HydrophobicContact CG1-CG2 3.74Å; I136-I198 HydrophobicContact CG2-CD1 4.18Å; N170-I198 HydrophobicContact CB-CD1 3.96Å; V172-I198 HydrophobicContact CG2-CD1 3.56Å; A194-I198 WeakPolarHBondContact O-CG1 3.43Å; A194-I198 PolarHBondContact O-N 2.72Å; A194-I198 VanDerWaalsContact O-N 3.13Å; I195-I198 PolarHBondContact O-N 3.4Å; I198-A200 VanDerWaalsContact C-N 3.34Å
199V95.6Very high96.8Very high0 Ų050.3 Ų50.30%034%0.344CS..Hα-helixtrans-74.9-25.6178.3-178.90000111F25 Q28 W29 K32 H33 I195F25-V199 HydrophobicContact CD2-CG2 4.18Å; F25-V199 HydrophobicContact CE2-CG2 4Å; Q28-V199 HydrophobicContact CB-CG1 4.33Å; Q28-V199 HydrophobicContact CB-CG2 4.4Å; W29-V199 HydrophobicContact CE3-CB 4.48Å; W29-V199 HydrophobicContact CE3-CG1 4.11Å; W29-V199 HydrophobicContact CE3-CG2 4.04Å; K32-V199 HydrophobicContact CB-CG1 4.3Å; K32-V199 HydrophobicContact CD-CG1 3.97Å; K32-V199 HydrophobicContact CG-CG1 4.25Å; H33-V199 PolarHBondContact CE1-O 2.93Å; H33-V199 VanDerWaalsContact CE1-O 3.25Å; I195-V199 HydrophobicContact CG2-CG2 3.87Å; I195-V199 VanDerWaalsContact O-CG2 3.24Å; I195-V199 WeakPolarHBondContact O-CG2 3.48Å; I195-V199 PolarHBondContact O-N 2.99Å
200A92.9Very high96.7Very high72 Ų7248.3 Ų48.360%0.59533%0.329SS*.Hα-helixtrans-79.8-18.3176.400000114.4D196 S197 I198D196-A200 VanDerWaalsContact O-CB 3.29Å; D196-A200 WeakPolarHBondContact O-CB 3.4Å; D196-A200 PolarHBondContact O-N 3.15Å; S197-A200 PolarHBondContact O-N 3.2Å; I198-A200 VanDerWaalsContact C-N 3.34Å
201A87.1Confident96.5Very high113 Ų11345.1 Ų45.193%0.93432%0.319SS*.  trans-100.50-172.700000112.2K134 S197K134-A201 PolarHBondContact NZ-OXT 3.19Å; S197-A201 PolarHBondContact O-N 3.06Å

Retrieved 201 of 201 residues in 138.6 ms (Link to these results)

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