PPI1_STAA8 Loading...

Putative peptidyl-prolyl cis-trans isomerase

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

AlphaFold DB , UniProt , Accession Q2FZU9, Species STAA8 (Staphylococcus aureus (strain NCTC 8325 / PS 47)), Gene n/a, Length 197 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
1M52.8Low89.3Confident243 Ų24382.8 Ų82.8100%1.19743%0.431SS*.  0134.30-145.4166.5-157.800106
2A74Confident89.8Confident63 Ų6383.1 Ų83.152%0.52143%0.428SS..  trans-63.9137.5174.400000108.9Y4A2-Y4 HydrophobicContact CB-CE1 4.36Å; A2-Y4 HydrophobicContact CB-CE2 4.03Å; A2-Y4 VanDerWaalsContact CB-OH 3.29Å; A2-Y4 WeakPolarHBondContact CB-OH 3.46Å
3N87.3Confident90Very high116 Ų11692 Ų9262%0.6247%0.467SS*.  trans-123.9125.3175.8-177.926.9000107.7P5N3-P5 WeakPolarHBondContact O-CD 3.21Å
4Y95.3Very high90.3Very high36 Ų3688.3 Ų88.314%0.14146%0.463CS..  trans-111.390.1-179.5-57.1-62.7000108A2 Q6 L7 F95 P137 P139 I140A2-Y4 HydrophobicContact CB-CE1 4.36Å; A2-Y4 HydrophobicContact CB-CE2 4.03Å; A2-Y4 VanDerWaalsContact CB-OH 3.29Å; A2-Y4 WeakPolarHBondContact CB-OH 3.46Å; Y4-Q6 PolarHBondContact O-N 2.87Å; Y4-Q6 VanDerWaalsContact O-N 3.09Å; Y4-L7 HydrophobicContact CD2-CD1 4.13Å; Y4-L7 HydrophobicContact CG-CD1 4.3Å; Y4-L7 PolarHBondContact O-N 2.76Å; Y4-F95 AromaticContact CD1-CE2 3.95Å; Y4-F95 HydrophobicContact CD1-CE2 3.95Å; Y4-F95 AromaticContact CE1-CE2 3.84Å; Y4-F95 HydrophobicContact CE1-CE2 3.84Å; Y4-P137 HydrophobicContact CE1-CB 4.28Å; Y4-P137 HydrophobicContact CE1-CG 4.03Å; Y4-P137 HydrophobicContact CE2-CB 4.23Å; Y4-P137 WeakPolarHBondContact OH-CB 3.28Å; Y4-P137 WeakPolarHBondContact OH-CG 3.29Å; Y4-P139 HydrophobicContact CD2-CB 4.15Å; Y4-P139 HydrophobicContact CE2-CB 4.15Å; Y4-P139 HydrophobicContact CE2-CG 4.11Å; Y4-I140 HydrophobicContact CD1-CD1 3.63Å; Y4-I140 HydrophobicContact CD1-CG1 3.82Å; Y4-I140 HydrophobicContact CD2-CD1 4.29Å; Y4-I140 HydrophobicContact CD2-CG1 4.39Å; Y4-I140 HydrophobicContact CE1-CD1 4.23Å; Y4-I140 HydrophobicContact CE1-CG1 3.87Å; Y4-I140 HydrophobicContact CE2-CG1 4.44Å; Y4-I140 HydrophobicContact CG-CD1 3.69Å; Y4-I140 HydrophobicContact CG-CG1 4.11Å
5P95.9Very high90.8Very high9 Ų983.9 Ų83.96%0.05844%0.439CS..G310 helixtrans-59.7-28-172.324-34.4000112.4N3 L7 N8 E15 K30 F32 I35 N93N3-P5 WeakPolarHBondContact O-CD 3.21Å; P5-L7 PolarHBondContact O-N 3.4Å; P5-N8 PolarHBondContact O-N 3.42Å; P5-N8 VanDerWaalsContact O-N 3.16Å; P5-N8 VanDerWaalsContact O-O 3.05Å; P5-E15 WeakPolarHBondContact CB-OE1 3.3Å; P5-K30 WeakPolarHBondContact O-CE 3.46Å; P5-K30 PolarHBondContact O-NZ 3.02Å; P5-F32 HydrophobicContact CB-CD1 3.91Å; P5-F32 HydrophobicContact CB-CE1 3.53Å; P5-F32 HydrophobicContact CB-CZ 4Å; P5-F32 HydrophobicContact CG-CD1 3.89Å; P5-F32 HydrophobicContact CG-CD2 4.33Å; P5-F32 HydrophobicContact CG-CE1 3.77Å; P5-F32 HydrophobicContact CG-CE2 4.21Å; P5-F32 HydrophobicContact CG-CG 4.19Å; P5-F32 HydrophobicContact CG-CZ 3.92Å; P5-I35 HydrophobicContact CG-CD1 3.61Å; P5-N93 WeakPolarHBondContact CD-O 3.47Å
6Q97.3Very high91.2Very high5 Ų579.9 Ų79.92%0.02342%0.418CS..G310 helixtrans-64.6-18.6177.8-59.5178.4-9300114.5Y4 N8 F32 A94 F95 L97 Q162Y4-Q6 PolarHBondContact O-N 2.87Å; Y4-Q6 VanDerWaalsContact O-N 3.09Å; Q6-N8 VanDerWaalsContact C-N 3.29Å; Q6-F32 HydrophobicContact CG-CE2 3.71Å; Q6-F32 HydrophobicContact CG-CZ 3.76Å; Q6-A94 VanDerWaalsContact OE1-CA 3.27Å; Q6-F95 PolarHBondContact NE2-O 2.84Å; Q6-F95 PolarHBondContact OE1-O 2.82Å; Q6-F95 VanDerWaalsContact OE1-O 3.12Å; Q6-L97 HydrophobicContact CB-CD1 3.93Å; Q6-Q162 HydrophobicContact CB-CB 4.39Å; Q6-Q162 HydrophobicContact CB-CG 4.05Å; Q6-Q162 HydrophobicContact CG-CB 4.03Å; Q6-Q162 HydrophobicContact CG-CG 4.21Å
7L96.6Very high91.7Very high67 Ų6778.7 Ų78.735%0.35141%0.409SS..G310 helixtrans-84.8-6.2178.9-55-173.1000112.7Y4 P5 L97 P139 I140 A143Y4-L7 HydrophobicContact CD2-CD1 4.13Å; Y4-L7 HydrophobicContact CG-CD1 4.3Å; Y4-L7 PolarHBondContact O-N 2.76Å; P5-L7 PolarHBondContact O-N 3.4Å; L7-L97 HydrophobicContact CD2-CD1 3.93Å; L7-P139 HydrophobicContact CD1-CB 3.96Å; L7-I140 HydrophobicContact CD1-CD1 4.39Å; L7-A143 HydrophobicContact CD2-CB 3.54Å
8N94.7Very high92.1Very high63 Ų6374.4 Ų74.434%0.33739%0.386SS..  trans-116.1130.9174.9-173.4-6000110P5 Q6 E10 Q12 K30P5-N8 PolarHBondContact O-N 3.42Å; P5-N8 VanDerWaalsContact O-N 3.16Å; P5-N8 VanDerWaalsContact O-O 3.05Å; Q6-N8 VanDerWaalsContact C-N 3.29Å; N8-E10 WeakPolarHBondContact OD1-CB 3.44Å; N8-E10 PolarHBondContact OD1-N 3.33Å; N8-Q12 PolarHBondContact ND2-NE2 3.47Å; N8-K30 WeakPolarHBondContact O-CE 3.18Å; N8-K30 PolarHBondContact O-NZ 3.31Å
9K95.1Very high92.4Very high116 Ų11671.3 Ų71.350%0.50437%0.371SS..  trans-80.7-19.5175.7-75.1-166.7164.2-1430113.8I164 E167K9-I164 HydrophobicContact CB-CB 4.47Å; K9-I164 PolarHBondContact NZ-O 3.09Å; K9-I164 VanDerWaalsContact O-CG2 3.32Å; K9-I164 WeakPolarHBondContact O-CG2 3.4Å; K9-E167 IonicContact NZ-OE1 3.33Å; K9-E167 PolarHBondContact NZ-OE1 2.79Å; K9-E167 IonicContact NZ-OE2 3.09Å
10E96.6Very high92.7Very high133 Ų13367.8 Ų67.862%0.62135%0.353SS*.SBendtrans-72.9137.5177.9-63.7179.6173.700110.7N8 Q12 K30N8-E10 WeakPolarHBondContact OD1-CB 3.44Å; N8-E10 PolarHBondContact OD1-N 3.33Å; E10-Q12 VanDerWaalsContact CB-NE2 3.34Å; E10-Q12 PolarHBondContact O-N 3.3Å; E10-Q12 PolarHBondContact O-NE2 2.95Å; E10-K30 PolarHBondContact O-NZ 3.16Å
11V96.9Very high93Very high60 Ų6066.2 Ų66.236%0.36434%0.343SS..PPolyproline II helixtrans-73.9117.8171.2-1760000108.1E15 K17 K30 I164V11-E15 HydrophobicContact CG1-CB 4Å; V11-K17 HydrophobicContact CG1-CB 4.41Å; V11-K17 HydrophobicContact CG2-CB 4.04Å; V11-K17 HydrophobicContact CG2-CD 4.4Å; V11-K17 HydrophobicContact CG2-CG 4.37Å; V11-K30 HydrophobicContact CG2-CB 4.17Å; V11-I164 HydrophobicContact CG2-CD1 3.74Å
12Q94.8Very high95.2Very high86 Ų8654.9 Ų54.940%0.40229%0.288SS..PPolyproline II helixtrans-93.6165.7-178.3-58.6-61-62.100111.4N8 E10 G14 E15N8-Q12 PolarHBondContact ND2-NE2 3.47Å; E10-Q12 VanDerWaalsContact CB-NE2 3.34Å; E10-Q12 PolarHBondContact O-N 3.3Å; E10-Q12 PolarHBondContact O-NE2 2.95Å; Q12-G14 PolarHBondContact O-N 3.31Å; Q12-E15 HydrophobicContact CB-CG 4.27Å; Q12-E15 WeakPolarHBondContact CB-OE2 3.39Å; Q12-E15 PolarHBondContact N-OE2 2.94Å; Q12-E15 WeakPolarHBondContact O-CB 3.33Å; Q12-E15 PolarHBondContact O-N 3.12Å
13Q93Very high96.4Very high199 Ų19955.3 Ų55.393%0.9328%0.281SS*.THydrogen-bonded Turntrans-57.2125.8174-174177.619.800111E15Q13-E15 VanDerWaalsContact C-N 3.35Å
14G93.6Very high96.9Very high40 Ų4053.2 Ų53.241%0.41227%0.267SS..THydrogen-bonded Turntrans86.61.7-178.100000114.5Q12 P33Q12-G14 PolarHBondContact O-N 3.31Å; G14-P33 VanDerWaalsContact O-CD 3.31Å; G14-P33 WeakPolarHBondContact O-CD 3.38Å; G14-P33 WeakPolarHBondContact O-CG 3.26Å
15E97.4Very high97.1Very high22 Ų2252.8 Ų52.810%0.10327%0.274CS..  trans-93154162.9-61.1179.9149.700109.3P5 V11 Q12 Q13 K30 L31 F32P5-E15 WeakPolarHBondContact CB-OE1 3.3Å; V11-E15 HydrophobicContact CG1-CB 4Å; Q12-E15 HydrophobicContact CB-CG 4.27Å; Q12-E15 WeakPolarHBondContact CB-OE2 3.39Å; Q12-E15 PolarHBondContact N-OE2 2.94Å; Q12-E15 WeakPolarHBondContact O-CB 3.33Å; Q12-E15 PolarHBondContact O-N 3.12Å; Q13-E15 VanDerWaalsContact C-N 3.35Å; E15-K30 IonicContact OE1-NZ 2.76Å; E15-K30 PolarHBondContact OE1-NZ 2.8Å; E15-K30 VanDerWaalsContact OE1-NZ 3.09Å; E15-K30 WeakPolarHBondContact OE2-CD 3.22Å; E15-K30 IonicContact OE2-NZ 3.34Å; E15-K30 PolarHBondContact OE2-NZ 3.4Å; E15-K30 VanDerWaalsContact OE2-NZ 3.09Å; E15-L31 WeakPolarHBondContact CA-O 3.35Å; E15-L31 WeakPolarHBondContact CB-O 3.45Å; E15-F32 HydrophobicContact CG-CD1 4.32Å
16I98.4Very high97.2Very high21 Ų2156.1 Ų56.111%0.10829%0.291CS..EExtended strand (participates in β ladder)trans-112.7134.1177.8-61.7172.8000107.8V18 K30 L31 P33 V40 V44 V195 E197I16-V18 HydrophobicContact CG2-CG1 4.22Å; I16-K30 CarbonylContact O-C 3.57Å; I16-K30 VanDerWaalsContact O-CA 3.32Å; I16-K30 WeakPolarHBondContact O-CA 3.19Å; I16-L31 HydrophobicContact CB-CB 4.27Å; I16-L31 PolarHBondContact N-O 2.66Å; I16-L31 PolarHBondContact O-N 3.01Å; I16-P33 HydrophobicContact CD1-CG 3.75Å; I16-P33 HydrophobicContact CG1-CG 3.86Å; I16-V40 HydrophobicContact CD1-CG1 4.01Å; I16-V44 HydrophobicContact CD1-CG2 4.23Å; I16-V44 HydrophobicContact CG2-CG2 4.48Å; I16-V195 HydrophobicContact CG2-CG1 3.65Å; I16-E197 HydrophobicContact CD1-CG 4.25Å; I16-E197 HydrophobicContact CG1-CG 4.25Å; I16-E197 HydrophobicContact CG2-CG 3.98Å
17K98.7Very high97.3Very high59 Ų5955.9 Ų55.926%0.25729%0.29SS..EExtended strand (participates in β ladder)trans-90.5135.6173.3178.9179.9167.3-131.60109.2V11 T28 F29 E196V11-K17 HydrophobicContact CG1-CB 4.41Å; V11-K17 HydrophobicContact CG2-CB 4.04Å; V11-K17 HydrophobicContact CG2-CD 4.4Å; V11-K17 HydrophobicContact CG2-CG 4.37Å; K17-T28 HydrophobicContact CD-CG2 4.2Å; K17-T28 HydrophobicContact CG-CG2 3.89Å; K17-F29 WeakPolarHBondContact CA-O 3.38Å; K17-E196 HydrophobicContact CB-CB 4.07Å; K17-E196 WeakPolarHBondContact CD-OE2 3.28Å; K17-E196 PolarHBondContact N-O 3.01Å; K17-E196 IonicContact NZ-OE1 3.81Å; K17-E196 PolarHBondContact NZ-OE1 3.04Å; K17-E196 IonicContact NZ-OE2 3.53Å; K17-E196 PolarHBondContact NZ-OE2 2.91Å; K17-E196 PolarHBondContact O-N 3.2Å
18V98.7Very high97.4Very high1 Ų153.4 Ų53.41%0.00628%0.277CS..EExtended strand (participates in β ladder)trans-129.9139.4172.2-59.40000110.2I16 T28 F29 L31 F43 I193 D194 V195I16-V18 HydrophobicContact CG2-CG1 4.22Å; V18-T28 CarbonylContact O-C 3.5Å; V18-T28 WeakPolarHBondContact O-CA 3.45Å; V18-F29 HydrophobicContact CG2-CB 3.69Å; V18-F29 HydrophobicContact CG2-CD2 4.3Å; V18-F29 HydrophobicContact CG2-CG 4.44Å; V18-F29 PolarHBondContact N-O 2.78Å; V18-F29 PolarHBondContact O-N 3.47Å; V18-L31 HydrophobicContact CG1-CD1 3.61Å; V18-L31 HydrophobicContact CG1-CG 4.07Å; V18-L31 HydrophobicContact CG2-CD1 4.24Å; V18-L31 HydrophobicContact CG2-CD2 4.02Å; V18-L31 HydrophobicContact CG2-CG 4.06Å; V18-F43 HydrophobicContact CG2-CE1 4.29Å; V18-I193 HydrophobicContact CB-CG2 4.19Å; V18-D194 CarbonylContact C-O 3.54Å; V18-D194 VanDerWaalsContact CA-O 3.22Å; V18-D194 WeakPolarHBondContact CA-O 3.43Å; V18-V195 HydrophobicContact CG1-CB 4.4Å; V18-V195 HydrophobicContact CG1-CG1 4.18Å; V18-V195 HydrophobicContact CG1-CG2 4.06Å
19V98.8Very high97.6Very high15 Ų1550.4 Ų50.49%0.09126%0.261CS..EExtended strand (participates in β ladder)trans-112.6116.7172.9-1730000107.5H21 D26 T28 I193 D194V19-H21 VanDerWaalsContact CG1-CE1 3.47Å; V19-H21 WeakPolarHBondContact CG1-CE1 3.43Å; V19-D26 HydrophobicContact CG1-CB 4.22Å; V19-T28 HydrophobicContact CG2-CG2 4.17Å; V19-I193 CarbonylContact O-C 3.58Å; V19-I193 WeakPolarHBondContact O-CA 3.2Å; V19-D194 HydrophobicContact CB-CB 4.46Å; V19-D194 PolarHBondContact N-O 3.48Å; V19-D194 PolarHBondContact O-N 2.75Å
20M98.8Very high97.7Very high1 Ų144.9 Ų44.91%0.00524%0.237CC..EExtended strand (participates in β ladder)trans-95112.1175.3-178.1-176.9-6500108.6T22 D26 M27 F29 F43 F57 F115 I190 I193M20-T22 HydrophobicContact CG-CG2 4.11Å; M20-T22 HydrophobicContact SD-CG2 4.4Å; M20-D26 WeakPolarHBondContact O-CA 3.38Å; M20-M27 PolarHBondContact N-O 3.13Å; M20-M27 PolarHBondContact O-N 3.48Å; M20-M27 HydrophobicContact SD-CE 3.82Å; M20-F29 HydrophobicContact CB-CE2 4.15Å; M20-F29 HydrophobicContact CE-CE2 4.34Å; M20-F43 HydrophobicContact CE-CZ 4.21Å; M20-F57 HydrophobicContact SD-CE2 4.09Å; M20-F57 HydrophobicContact SD-CZ 3.64Å; M20-F115 HydrophobicContact CE-CE2 3.76Å; M20-F115 HydrophobicContact CE-CZ 3.62Å; M20-I190 HydrophobicContact CE-CD1 4.33Å; M20-I190 HydrophobicContact CG-CG1 4.45Å; M20-I190 HydrophobicContact CG-CG2 4.02Å; M20-I190 HydrophobicContact SD-CD1 4Å; M20-I190 HydrophobicContact SD-CG1 4.13Å; M20-I193 HydrophobicContact CB-CG1 4.38Å; M20-I193 HydrophobicContact CE-CD1 3.83Å; M20-I193 HydrophobicContact CG-CD1 4.31Å; M20-I193 HydrophobicContact CG-CG1 4.11Å
21H98.8Very high97.8Very high35 Ų3538.5 Ų38.516%0.16221%0.208CC..EExtended strand (participates in β ladder)trans-85.7128.9175.4-61.1-68.2000109.2V19 D26 I190 E191 S192 D194V19-H21 VanDerWaalsContact CG1-CE1 3.47Å; V19-H21 WeakPolarHBondContact CG1-CE1 3.43Å; H21-D26 IonicContact CE1-OD1 2.86Å; H21-D26 IonicContact CE1-OD2 3.75Å; H21-D26 IonicContact CG-OD1 2.77Å; H21-D26 IonicContact ND1-OD1 2.69Å; H21-D26 PolarHBondContact ND1-OD1 2.83Å; H21-D26 IonicContact ND1-OD2 2.79Å; H21-D26 PolarHBondContact ND1-OD2 3.15Å; H21-I190 CarbonylContact O-C 3.56Å; H21-E191 HydrophobicContact CB-CB 4.32Å; H21-E191 PolarHBondContact O-N 2.91Å; H21-S192 PolarHBondContact CD2-OG 2.86Å; H21-S192 VanDerWaalsContact CD2-OG 3.3Å; H21-S192 PolarHBondContact N-O 3.17Å; H21-D194 IonicContact NE2-OD2 3.68Å; H21-D194 PolarHBondContact NE2-OD2 3.49Å
22T98.8Very high97.9Very high5 Ų535.9 Ų35.93%0.03119%0.191CC..EExtended strand (participates in β ladder)trans-130.1160.7176.178.80000110.4M20 K24 G25 M27 F57 I173 V189M20-T22 HydrophobicContact CG-CG2 4.11Å; M20-T22 HydrophobicContact SD-CG2 4.4Å; T22-K24 PolarHBondContact O-N 2.91Å; T22-K24 PolarHBondContact OG1-N 3.32Å; T22-K24 VanDerWaalsContact OG1-N 3.12Å; T22-G25 WeakPolarHBondContact CB-O 3.44Å; T22-G25 PolarHBondContact N-O 3.36Å; T22-G25 PolarHBondContact O-N 2.94Å; T22-G25 PolarHBondContact OG1-N 2.97Å; T22-G25 PolarHBondContact OG1-O 3.14Å; T22-M27 HydrophobicContact CG2-CE 4.13Å; T22-F57 HydrophobicContact CG2-CE2 4.19Å; T22-I173 HydrophobicContact CG2-CD1 4.41Å; T22-V189 WeakPolarHBondContact CA-O 3.29Å; T22-V189 WeakPolarHBondContact CB-O 3.11Å
23N98.5Very high98Very high72 Ų7233.3 Ų33.339%0.38518%0.182SC..THydrogen-bonded Turntrans-64.9-0.7172.170.5-29.7000114.2D187 V188 V189N23-D187 PolarHBondContact ND2-O 3.36Å; N23-V188 WeakPolarHBondContact OD1-CA 3.36Å; N23-V189 PolarHBondContact N-O 3.46Å; N23-V189 VanDerWaalsContact N-O 3.15Å; N23-V189 PolarHBondContact OD1-N 3.33Å
24K98.2Very high98.2Very high73 Ų7330.6 Ų30.632%0.31717%0.174SC..THydrogen-bonded Turntrans-107.3-4.9172.6-63.7-54.5-140.8119.80113.9T22 T169 D172 I173 V188T22-K24 PolarHBondContact O-N 2.91Å; T22-K24 PolarHBondContact OG1-N 3.32Å; T22-K24 VanDerWaalsContact OG1-N 3.12Å; K24-T169 HydrophobicContact CB-CG2 4.29Å; K24-D172 WeakPolarHBondContact CD-OD2 3.28Å; K24-D172 VanDerWaalsContact NZ-CG 3.3Å; K24-D172 IonicContact NZ-OD1 3.68Å; K24-D172 PolarHBondContact NZ-OD1 3.28Å; K24-D172 VanDerWaalsContact NZ-OD1 3.13Å; K24-D172 IonicContact NZ-OD2 2.75Å; K24-D172 PolarHBondContact NZ-OD2 3.12Å; K24-I173 HydrophobicContact CB-CD1 4.43Å; K24-I173 HydrophobicContact CB-CG1 3.89Å; K24-I173 HydrophobicContact CG-CG1 3.96Å; K24-V188 HydrophobicContact CG-CG1 4.04Å; K24-V188 HydrophobicContact CG-CG2 4.36Å
25G98.6Very high98.3Very high27 Ų2730.2 Ų30.228%0.27816%0.162SC..EExtended strand (participates in β ladder)trans125-174.5-174.300000112.1T22 T169T22-G25 WeakPolarHBondContact CB-O 3.44Å; T22-G25 PolarHBondContact N-O 3.36Å; T22-G25 PolarHBondContact O-N 2.94Å; T22-G25 PolarHBondContact OG1-N 2.97Å; T22-G25 PolarHBondContact OG1-O 3.14Å; G25-T169 WeakPolarHBondContact O-CG2 3.14Å
26D98.8Very high98.4Very high78 Ų7829.2 Ų29.242%0.41716%0.157SC..EExtended strand (participates in β ladder)trans-97.8148.4-174.8-62.3-14.8000111.2V19 M20 H21 G166 T169V19-D26 HydrophobicContact CG1-CB 4.22Å; M20-D26 WeakPolarHBondContact O-CA 3.38Å; H21-D26 IonicContact CE1-OD1 2.86Å; H21-D26 IonicContact CE1-OD2 3.75Å; H21-D26 IonicContact CG-OD1 2.77Å; H21-D26 IonicContact ND1-OD1 2.69Å; H21-D26 PolarHBondContact ND1-OD1 2.83Å; H21-D26 IonicContact ND1-OD2 2.79Å; H21-D26 PolarHBondContact ND1-OD2 3.15Å; D26-G166 WeakPolarHBondContact O-CA 3.4Å; D26-T169 WeakPolarHBondContact O-CB 3.46Å; D26-T169 PolarHBondContact O-OG1 2.62Å
27M98.8Very high98.4Very high0 Ų031.7 Ų31.70%018%0.175CC..EExtended strand (participates in β ladder)trans-128.5124.3167-67.7-178.1-69.800109.2M20 T22 F29 F57 I66 I117 I163 T169 L170 I173M20-M27 PolarHBondContact N-O 3.13Å; M20-M27 PolarHBondContact O-N 3.48Å; M20-M27 HydrophobicContact SD-CE 3.82Å; T22-M27 HydrophobicContact CG2-CE 4.13Å; M27-F29 HydrophobicContact CB-CD2 4.37Å; M27-F29 HydrophobicContact CB-CE2 3.43Å; M27-F29 VanDerWaalsContact CB-CE2 3.43Å; M27-F29 HydrophobicContact CB-CZ 3.75Å; M27-F29 HydrophobicContact CE-CZ 4.42Å; M27-F29 HydrophobicContact SD-CZ 4.13Å; M27-F57 HydrophobicContact CE-CE2 4.2Å; M27-F57 HydrophobicContact CE-CZ 4.01Å; M27-I66 HydrophobicContact CE-CD1 4.41Å; M27-I117 HydrophobicContact CE-CD1 3.8Å; M27-I117 HydrophobicContact SD-CD1 4.12Å; M27-I163 HydrophobicContact CB-CD1 4.23Å; M27-I163 HydrophobicContact CG-CD1 4.16Å; M27-I163 HydrophobicContact SD-CD1 4.28Å; M27-T169 HydrophobicContact CG-CG2 3.85Å; M27-T169 HydrophobicContact SD-CG2 4.45Å; M27-L170 HydrophobicContact SD-CB 3.88Å; M27-L170 HydrophobicContact SD-CD1 4.38Å; M27-I173 HydrophobicContact CE-CD1 3.8Å; M27-I173 HydrophobicContact SD-CD1 4.37Å
28T98.8Very high98.3Very high15 Ų1531.2 Ų31.29%0.09217%0.173CC..EExtended strand (participates in β ladder)trans-100.5128.9177.3-55.60000109.7K17 V18 V19 I163 I164 D165K17-T28 HydrophobicContact CD-CG2 4.2Å; K17-T28 HydrophobicContact CG-CG2 3.89Å; V18-T28 CarbonylContact O-C 3.5Å; V18-T28 WeakPolarHBondContact O-CA 3.45Å; V19-T28 HydrophobicContact CG2-CG2 4.17Å; T28-I163 WeakPolarHBondContact O-CA 3.36Å; T28-I163 WeakPolarHBondContact O-CG1 3.1Å; T28-I164 HydrophobicContact CG2-CD1 3.76Å; T28-I164 HydrophobicContact CG2-CG1 3.68Å; T28-I164 WeakPolarHBondContact O-CG1 3.39Å; T28-I164 PolarHBondContact O-N 2.75Å; T28-D165 PolarHBondContact N-O 3.44Å; T28-D165 PolarHBondContact O-N 2.88Å
29F98.9Very high98.3Very high0 Ų031.1 Ų31.10%017%0.172CC..EExtended strand (participates in β ladder)trans-118.9155.5175.7-54.5-98.7000110.7K17 V18 M20 M27 L31 L101 I117 Q162 I163K17-F29 WeakPolarHBondContact CA-O 3.38Å; V18-F29 HydrophobicContact CG2-CB 3.69Å; V18-F29 HydrophobicContact CG2-CD2 4.3Å; V18-F29 HydrophobicContact CG2-CG 4.44Å; V18-F29 PolarHBondContact N-O 2.78Å; V18-F29 PolarHBondContact O-N 3.47Å; M20-F29 HydrophobicContact CB-CE2 4.15Å; M20-F29 HydrophobicContact CE-CE2 4.34Å; M27-F29 HydrophobicContact CB-CD2 4.37Å; M27-F29 HydrophobicContact CB-CE2 3.43Å; M27-F29 VanDerWaalsContact CB-CE2 3.43Å; M27-F29 HydrophobicContact CB-CZ 3.75Å; M27-F29 HydrophobicContact CE-CZ 4.42Å; M27-F29 HydrophobicContact SD-CZ 4.13Å; F29-L31 HydrophobicContact CB-CD2 4.48Å; F29-L101 HydrophobicContact CD1-CB 4.13Å; F29-L101 HydrophobicContact CD1-CD2 4.38Å; F29-L101 HydrophobicContact CE1-CB 4.45Å; F29-L101 HydrophobicContact CE1-CD1 4.48Å; F29-L101 HydrophobicContact CG-CD2 4.44Å; F29-I117 HydrophobicContact CE1-CD1 4.11Å; F29-I117 HydrophobicContact CE1-CG1 4.01Å; F29-I117 HydrophobicContact CE1-CG2 4.2Å; F29-I117 HydrophobicContact CE2-CD1 4.44Å; F29-I117 HydrophobicContact CZ-CD1 3.53Å; F29-I117 HydrophobicContact CZ-CG1 3.95Å; F29-Q162 CarbonylContact C-O 3.6Å; F29-Q162 VanDerWaalsContact CA-O 3.25Å; F29-Q162 WeakPolarHBondContact CA-O 3.27Å; F29-I163 HydrophobicContact CD1-CB 3.88Å; F29-I163 HydrophobicContact CD1-CG1 4.28Å; F29-I163 HydrophobicContact CE1-CB 3.7Å; F29-I163 HydrophobicContact CE1-CD1 4.32Å; F29-I163 HydrophobicContact CE1-CG1 3.95Å; F29-I163 HydrophobicContact CZ-CB 4.47Å; F29-I163 HydrophobicContact CZ-CD1 4.29Å; F29-I163 HydrophobicContact CZ-CG1 4.23Å
30K98.4Very high98.3Very high0 Ų030.6 Ų30.60%017%0.169CC..EExtended strand (participates in β ladder)trans-109.6138159.665.5179.3-167152.70110P5 N8 E10 V11 E15 I16 F32 G161 Q162 I164P5-K30 WeakPolarHBondContact O-CE 3.46Å; P5-K30 PolarHBondContact O-NZ 3.02Å; N8-K30 WeakPolarHBondContact O-CE 3.18Å; N8-K30 PolarHBondContact O-NZ 3.31Å; E10-K30 PolarHBondContact O-NZ 3.16Å; V11-K30 HydrophobicContact CG2-CB 4.17Å; E15-K30 IonicContact OE1-NZ 2.76Å; E15-K30 PolarHBondContact OE1-NZ 2.8Å; E15-K30 VanDerWaalsContact OE1-NZ 3.09Å; E15-K30 WeakPolarHBondContact OE2-CD 3.22Å; E15-K30 IonicContact OE2-NZ 3.34Å; E15-K30 PolarHBondContact OE2-NZ 3.4Å; E15-K30 VanDerWaalsContact OE2-NZ 3.09Å; I16-K30 CarbonylContact O-C 3.57Å; I16-K30 VanDerWaalsContact O-CA 3.32Å; I16-K30 WeakPolarHBondContact O-CA 3.19Å; K30-F32 HydrophobicContact CD-CE1 4.21Å; K30-F32 HydrophobicContact CG-CE1 3.86Å; K30-F32 HydrophobicContact CG-CZ 4.34Å; K30-G161 CarbonylContact O-C 3.48Å; K30-G161 WeakPolarHBondContact O-CA 3.44Å; K30-Q162 HydrophobicContact CG-CB 4.4Å; K30-Q162 PolarHBondContact N-O 3.16Å; K30-Q162 PolarHBondContact O-N 3.45Å; K30-I164 HydrophobicContact CB-CG2 4.27Å; K30-I164 HydrophobicContact CD-CG2 3.75Å; K30-I164 HydrophobicContact CG-CG2 3.7Å
31L98.8Very high98.3Very high0 Ų035.6 Ų35.60%019%0.192CC..EExtended strand (participates in β ladder)trans-105.4156.1-178.4-52.1-175.4000110.7E15 I16 V18 F29 P33 V40 F43 V44 L101 F160E15-L31 WeakPolarHBondContact CA-O 3.35Å; E15-L31 WeakPolarHBondContact CB-O 3.45Å; I16-L31 HydrophobicContact CB-CB 4.27Å; I16-L31 PolarHBondContact N-O 2.66Å; I16-L31 PolarHBondContact O-N 3.01Å; V18-L31 HydrophobicContact CG1-CD1 3.61Å; V18-L31 HydrophobicContact CG1-CG 4.07Å; V18-L31 HydrophobicContact CG2-CD1 4.24Å; V18-L31 HydrophobicContact CG2-CD2 4.02Å; V18-L31 HydrophobicContact CG2-CG 4.06Å; F29-L31 HydrophobicContact CB-CD2 4.48Å; L31-P33 VanDerWaalsContact C-CD 3.4Å; L31-P33 WeakPolarHBondContact O-CD 3.28Å; L31-V40 HydrophobicContact CB-CG1 4.01Å; L31-V40 HydrophobicContact CB-CG2 4.1Å; L31-V40 HydrophobicContact CD1-CG1 4.08Å; L31-F43 HydrophobicContact CD1-CD1 3.85Å; L31-F43 HydrophobicContact CD1-CE1 4.3Å; L31-V44 HydrophobicContact CD1-CG2 3.64Å; L31-L101 HydrophobicContact CD2-CD2 3.77Å; L31-F160 CarbonylContact C-O 3.47Å; L31-F160 VanDerWaalsContact CA-O 3.3Å; L31-F160 WeakPolarHBondContact CA-O 3.38Å; L31-F160 HydrophobicContact CD2-CD2 4.07Å; L31-F160 HydrophobicContact CD2-CE2 4.18Å
32F97.8Very high98.3Very high5 Ų534 Ų342%0.02219%0.185CC..  trans-116.571.3-171.6-50-43.1000113.6P5 Q6 E15 K30 N34 I35 A36 A94 F160 Q162P5-F32 HydrophobicContact CB-CD1 3.91Å; P5-F32 HydrophobicContact CB-CE1 3.53Å; P5-F32 HydrophobicContact CB-CZ 4Å; P5-F32 HydrophobicContact CG-CD1 3.89Å; P5-F32 HydrophobicContact CG-CD2 4.33Å; P5-F32 HydrophobicContact CG-CE1 3.77Å; P5-F32 HydrophobicContact CG-CE2 4.21Å; P5-F32 HydrophobicContact CG-CG 4.19Å; P5-F32 HydrophobicContact CG-CZ 3.92Å; Q6-F32 HydrophobicContact CG-CE2 3.71Å; Q6-F32 HydrophobicContact CG-CZ 3.76Å; E15-F32 HydrophobicContact CG-CD1 4.32Å; K30-F32 HydrophobicContact CD-CE1 4.21Å; K30-F32 HydrophobicContact CG-CE1 3.86Å; K30-F32 HydrophobicContact CG-CZ 4.34Å; F32-N34 PolarHBondContact O-N 3.16Å; F32-N34 VanDerWaalsContact O-N 3.11Å; F32-I35 HydrophobicContact CB-CB 3.79Å; F32-I35 HydrophobicContact CB-CD1 4.04Å; F32-I35 HydrophobicContact CB-CG1 4.09Å; F32-I35 HydrophobicContact CD2-CD1 4.34Å; F32-I35 HydrophobicContact CG-CD1 4.22Å; F32-I35 PolarHBondContact O-N 3.32Å; F32-A36 PolarHBondContact O-N 3.3Å; F32-A94 HydrophobicContact CD2-CB 4.49Å; F32-F160 PolarHBondContact N-O 2.65Å; F32-Q162 HydrophobicContact CE2-CB 4.24Å; F32-Q162 HydrophobicContact CZ-CB 3.67Å
33P97.8Very high98.3Very high31 Ų3133.7 Ų33.720%0.20118%0.183CC..THydrogen-bonded Turntrans-52-34.3178-25.729.2000114.7G14 I16 L31 I35 P37 V40G14-P33 VanDerWaalsContact O-CD 3.31Å; G14-P33 WeakPolarHBondContact O-CD 3.38Å; G14-P33 WeakPolarHBondContact O-CG 3.26Å; I16-P33 HydrophobicContact CD1-CG 3.75Å; I16-P33 HydrophobicContact CG1-CG 3.86Å; L31-P33 VanDerWaalsContact C-CD 3.4Å; L31-P33 WeakPolarHBondContact O-CD 3.28Å; P33-I35 VanDerWaalsContact C-N 3.27Å; P33-I35 PolarHBondContact O-N 3.3Å; P33-P37 WeakPolarHBondContact O-CA 3.44Å; P33-P37 VanDerWaalsContact O-CB 3.24Å; P33-P37 WeakPolarHBondContact O-CB 3.43Å; P33-P37 VanDerWaalsContact O-CD 3.28Å; P33-P37 WeakPolarHBondContact O-CD 3.38Å; P33-V40 HydrophobicContact CG-CG1 3.97Å
34N96.4Very high98.3Very high142 Ų14230.6 Ų30.676%0.75917%0.167SC*.THydrogen-bonded Turntrans-75.2-15.2179-66.9-39.1000113.8F32F32-N34 PolarHBondContact O-N 3.16Å; F32-N34 VanDerWaalsContact O-N 3.11Å
35I96.8Very high98.4Very high33 Ų3329.2 Ų29.217%0.16916%0.164CC..THydrogen-bonded Turntrans-100-46.6-179.3-67.2-177.7000110.7P5 F32 P33 S91 N93 A94P5-I35 HydrophobicContact CG-CD1 3.61Å; F32-I35 HydrophobicContact CB-CB 3.79Å; F32-I35 HydrophobicContact CB-CD1 4.04Å; F32-I35 HydrophobicContact CB-CG1 4.09Å; F32-I35 HydrophobicContact CD2-CD1 4.34Å; F32-I35 HydrophobicContact CG-CD1 4.22Å; F32-I35 PolarHBondContact O-N 3.32Å; P33-I35 VanDerWaalsContact C-N 3.27Å; P33-I35 PolarHBondContact O-N 3.3Å; I35-S91 WeakPolarHBondContact CG2-OG 3.36Å; I35-N93 HydrophobicContact CD1-CB 4.12Å; I35-A94 HydrophobicContact CD1-CB 4.07Å; I35-A94 HydrophobicContact CG2-CB 4Å
36A98Very high98.4Very high0 Ų028.4 Ų28.40%015%0.153CC..SBendtrans-134.665.5-176.500000110.2F32 K38 T39 V40 E89 T158 F160F32-A36 PolarHBondContact O-N 3.3Å; A36-K38 VanDerWaalsContact C-N 3.32Å; A36-K38 PolarHBondContact O-N 3.33Å; A36-T39 PolarHBondContact O-N 3.21Å; A36-V40 WeakPolarHBondContact O-CB 3.22Å; A36-V40 VanDerWaalsContact O-CG2 3.3Å; A36-V40 WeakPolarHBondContact O-CG2 3.43Å; A36-V40 PolarHBondContact O-N 2.98Å; A36-E89 VanDerWaalsContact CA-OE2 3.23Å; A36-E89 WeakPolarHBondContact CA-OE2 3.48Å; A36-E89 HydrophobicContact CB-CB 3.97Å; A36-E89 WeakPolarHBondContact CB-OE2 3.47Å; A36-T158 HydrophobicContact CB-CG2 3.7Å; A36-F160 HydrophobicContact CB-CB 3.92Å
37P98.3Very high98.4Very high73 Ų7324.9 Ų24.947%0.47414%0.135SC..Hα-helixtrans-56.3-43.5-171.919-31.3000113.1P33 E41 E89P33-P37 WeakPolarHBondContact O-CA 3.44Å; P33-P37 VanDerWaalsContact O-CB 3.24Å; P33-P37 WeakPolarHBondContact O-CB 3.43Å; P33-P37 VanDerWaalsContact O-CD 3.28Å; P33-P37 WeakPolarHBondContact O-CD 3.38Å; P37-E41 WeakPolarHBondContact O-CB 3.37Å; P37-E41 PolarHBondContact O-N 2.84Å; P37-E89 WeakPolarHBondContact CD-OE1 3.41Å; P37-E89 VanDerWaalsContact CG-OE1 3.29Å; P37-E89 WeakPolarHBondContact CG-OE1 3.39Å
38K98.4Very high98.3Very high49 Ų4930 Ų3021%0.21316%0.157CC..Hα-helixtrans-71.7-39.5-177.3-164.3177-172.8172.20111.5A36 E41 N42 Y82 F86 E87 E89A36-K38 VanDerWaalsContact C-N 3.32Å; A36-K38 PolarHBondContact O-N 3.33Å; K38-E41 PolarHBondContact O-N 2.97Å; K38-N42 VanDerWaalsContact O-CB 3.29Å; K38-N42 WeakPolarHBondContact O-CB 3.47Å; K38-N42 PolarHBondContact O-N 2.82Å; K38-Y82 HydrophobicContact CD-CE2 4.07Å; K38-Y82 HydrophobicContact CG-CD2 4.47Å; K38-Y82 HydrophobicContact CG-CE1 4.43Å; K38-Y82 HydrophobicContact CG-CE2 3.48Å; K38-Y82 VanDerWaalsContact CG-CE2 3.48Å; K38-Y82 VanDerWaalsContact CG-CZ 3.46Å; K38-Y82 WeakPolarHBondContact CG-OH 3.24Å; K38-Y82 PolarHBondContact O-OH 2.93Å; K38-Y82 VanDerWaalsContact O-OH 3.09Å; K38-F86 HydrophobicContact CD-CB 4.23Å; K38-F86 HydrophobicContact CD-CD2 3.98Å; K38-F86 HydrophobicContact CD-CG 4.42Å; K38-F86 HydrophobicContact CG-CD2 4.14Å; K38-E87 HydrophobicContact CD-CG 4.5Å; K38-E87 WeakPolarHBondContact CD-OE1 3.36Å; K38-E87 IonicContact NZ-OE1 3.13Å; K38-E87 PolarHBondContact NZ-OE1 3.47Å; K38-E87 IonicContact NZ-OE2 2.75Å; K38-E87 PolarHBondContact NZ-OE2 3Å; K38-E89 WeakPolarHBondContact CB-OE1 3.39Å; K38-E89 PolarHBondContact N-OE1 2.79Å; K38-E89 PolarHBondContact N-OE2 3.19Å
39T98.8Very high98.3Very high0 Ų035.1 Ų35.10%018%0.184CC..Hα-helixtrans-66.1-43.4176.9-54.70000111.4A36 N42 F43 E89 M103 T158 F160A36-T39 PolarHBondContact O-N 3.21Å; T39-N42 WeakPolarHBondContact O-CB 3.31Å; T39-N42 PolarHBondContact O-N 2.88Å; T39-F43 WeakPolarHBondContact O-CB 3.42Å; T39-F43 PolarHBondContact O-N 3.42Å; T39-E89 VanDerWaalsContact CB-OE2 3.27Å; T39-E89 WeakPolarHBondContact CB-OE2 3.3Å; T39-E89 PolarHBondContact N-OE2 3.34Å; T39-E89 PolarHBondContact OG1-OE2 2.91Å; T39-M103 HydrophobicContact CG2-CG 3.29Å; T39-M103 HydrophobicContact CG2-SD 3.66Å; T39-T158 HydrophobicContact CG2-CG2 4.17Å; T39-T158 WeakPolarHBondContact OG1-CG2 3.46Å; T39-F160 HydrophobicContact CG2-CB 3.61Å; T39-F160 HydrophobicContact CG2-CD1 3.51Å; T39-F160 HydrophobicContact CG2-CD2 4.19Å; T39-F160 HydrophobicContact CG2-CE1 4.15Å; T39-F160 HydrophobicContact CG2-CG 3.51Å
40V98.8Very high98.3Very high4 Ų436.3 Ų36.32%0.02420%0.197CC..Hα-helixtrans-66.5-43.3176.7174.20000110.7I16 L31 P33 A36 N42 F43 V44 F160I16-V40 HydrophobicContact CD1-CG1 4.01Å; L31-V40 HydrophobicContact CB-CG1 4.01Å; L31-V40 HydrophobicContact CB-CG2 4.1Å; L31-V40 HydrophobicContact CD1-CG1 4.08Å; P33-V40 HydrophobicContact CG-CG1 3.97Å; A36-V40 WeakPolarHBondContact O-CB 3.22Å; A36-V40 VanDerWaalsContact O-CG2 3.3Å; A36-V40 WeakPolarHBondContact O-CG2 3.43Å; A36-V40 PolarHBondContact O-N 2.98Å; V40-N42 VanDerWaalsContact C-N 3.32Å; V40-N42 PolarHBondContact O-N 2.88Å; V40-F43 PolarHBondContact O-N 2.94Å; V40-V44 HydrophobicContact CG1-CG2 3.97Å; V40-V44 VanDerWaalsContact O-CB 3.28Å; V40-V44 WeakPolarHBondContact O-CB 3.47Å; V40-V44 WeakPolarHBondContact O-CG2 3.45Å; V40-V44 PolarHBondContact O-N 3.45Å; V40-F160 HydrophobicContact CG2-CB 4.03Å; V40-F160 HydrophobicContact CG2-CD2 4.34Å
41E98.7Very high98.3Very high106 Ų10639.6 Ų39.650%0.49521%0.21SC..Hα-helixtrans-58-45.8174.3-176.5-176-14900111.3P37 K38 T45 I81 Y82P37-E41 WeakPolarHBondContact O-CB 3.37Å; P37-E41 PolarHBondContact O-N 2.84Å; K38-E41 PolarHBondContact O-N 2.97Å; E41-T45 WeakPolarHBondContact O-CB 3.44Å; E41-T45 PolarHBondContact O-N 2.96Å; E41-T45 PolarHBondContact O-OG1 3.38Å; E41-I81 HydrophobicContact CG-CD1 3.98Å; E41-Y82 PolarHBondContact OE2-OH 2.95Å
42N98.8Very high98.3Very high0 Ų039.6 Ų39.60%021%0.21CC..Hα-helixtrans-56.9-52.8175.4179.669.4000111.8K38 T39 V40 H46 S80 I81 Y82 F86 G112K38-N42 VanDerWaalsContact O-CB 3.29Å; K38-N42 WeakPolarHBondContact O-CB 3.47Å; K38-N42 PolarHBondContact O-N 2.82Å; T39-N42 WeakPolarHBondContact O-CB 3.31Å; T39-N42 PolarHBondContact O-N 2.88Å; V40-N42 VanDerWaalsContact C-N 3.32Å; V40-N42 PolarHBondContact O-N 2.88Å; N42-H46 WeakPolarHBondContact O-CB 3.34Å; N42-H46 PolarHBondContact O-CD2 3.21Å; N42-H46 PolarHBondContact O-N 2.74Å; N42-H46 PolarHBondContact OD1-CD2 3.31Å; N42-H46 PolarHBondContact OD1-NE2 2.9Å; N42-S80 VanDerWaalsContact OD1-CA 3.27Å; N42-S80 WeakPolarHBondContact OD1-CA 3.24Å; N42-S80 VanDerWaalsContact OD1-CB 3.24Å; N42-S80 WeakPolarHBondContact OD1-CB 3.49Å; N42-I81 HydrophobicContact CB-CG1 4.31Å; N42-I81 PolarHBondContact OD1-N 3.46Å; N42-Y82 HydrophobicContact CB-CE2 4.12Å; N42-F86 HydrophobicContact CB-CE1 4.21Å; N42-F86 HydrophobicContact CB-CZ 4.11Å; N42-G112 PolarHBondContact ND2-O 2.97Å
43F98.8Very high98.3Very high0 Ų043 Ų430%023%0.228CC..Hα-helixtrans-64.4-48-178.6-176-89000112.4V18 M20 L31 T39 V40 T45 H46 A47 Y52 L101 F115 F160 I193V18-F43 HydrophobicContact CG2-CE1 4.29Å; M20-F43 HydrophobicContact CE-CZ 4.21Å; L31-F43 HydrophobicContact CD1-CD1 3.85Å; L31-F43 HydrophobicContact CD1-CE1 4.3Å; T39-F43 WeakPolarHBondContact O-CB 3.42Å; T39-F43 PolarHBondContact O-N 3.42Å; V40-F43 PolarHBondContact O-N 2.94Å; F43-T45 PolarHBondContact O-N 3.33Å; F43-H46 PolarHBondContact O-N 3.37Å; F43-A47 WeakPolarHBondContact O-CB 3.48Å; F43-A47 PolarHBondContact O-N 3.21Å; F43-Y52 AromaticContact CD2-CE2 3.71Å; F43-Y52 HydrophobicContact CD2-CE2 3.71Å; F43-Y52 AromaticContact CD2-CZ 3.9Å; F43-Y52 HydrophobicContact CE2-CD2 4.5Å; F43-Y52 AromaticContact CE2-CE2 3.84Å; F43-Y52 HydrophobicContact CE2-CE2 3.84Å; F43-Y52 HydrophobicContact CG-CE2 4.19Å; F43-Y52 HydrophobicContact CZ-CE2 4.39Å; F43-L101 HydrophobicContact CE1-CD2 4.48Å; F43-L101 HydrophobicContact CE2-CD2 4.24Å; F43-L101 HydrophobicContact CZ-CD2 4.1Å; F43-F115 HydrophobicContact CD2-CD1 4.09Å; F43-F115 HydrophobicContact CD2-CE1 4.36Å; F43-F115 AromaticContact CE2-CD1 3.71Å; F43-F115 HydrophobicContact CE2-CD1 3.71Å; F43-F115 AromaticContact CE2-CE1 3.63Å; F43-F115 HydrophobicContact CE2-CE1 3.63Å; F43-F115 HydrophobicContact CE2-CG 4.21Å; F43-F115 HydrophobicContact CE2-CZ 4.07Å; F43-F160 HydrophobicContact CB-CD2 4.37Å; F43-F160 HydrophobicContact CB-CE2 3.7Å; F43-F160 HydrophobicContact CB-CZ 4.28Å; F43-F160 HydrophobicContact CD1-CE2 4.06Å; F43-F160 AromaticContact CD2-CE2 3.57Å; F43-F160 HydrophobicContact CD2-CE2 3.57Å; F43-F160 AromaticContact CD2-CZ 3.59Å; F43-F160 HydrophobicContact CD2-CZ 3.59Å; F43-F160 HydrophobicContact CE2-CE2 4.18Å; F43-F160 HydrophobicContact CE2-CZ 4.1Å; F43-F160 AromaticContact CG-CE2 3.5Å; F43-F160 HydrophobicContact CG-CE2 3.5Å; F43-F160 HydrophobicContact CG-CZ 4.01Å; F43-I193 HydrophobicContact CE1-CD1 4.39Å; F43-I193 HydrophobicContact CE1-CG2 4.4Å; F43-I193 HydrophobicContact CZ-CD1 3.81Å
44V98.7Very high98.3Very high7 Ų743.9 Ų43.94%0.04224%0.243CC..Hα-helixtrans-63.9-41.6-179.3165.70000111.3I16 L31 V40 A47 K48 V195I16-V44 HydrophobicContact CD1-CG2 4.23Å; I16-V44 HydrophobicContact CG2-CG2 4.48Å; L31-V44 HydrophobicContact CD1-CG2 3.64Å; V40-V44 HydrophobicContact CG1-CG2 3.97Å; V40-V44 VanDerWaalsContact O-CB 3.28Å; V40-V44 WeakPolarHBondContact O-CB 3.47Å; V40-V44 WeakPolarHBondContact O-CG2 3.45Å; V40-V44 PolarHBondContact O-N 3.45Å; V44-A47 PolarHBondContact O-N 3.18Å; V44-K48 HydrophobicContact CG1-CD 3.84Å; V44-K48 HydrophobicContact CG1-CG 4.37Å; V44-K48 WeakPolarHBondContact O-CB 3.48Å; V44-K48 WeakPolarHBondContact O-CG 3.47Å; V44-K48 PolarHBondContact O-N 3.04Å; V44-V195 HydrophobicContact CG1-CG1 3.94Å; V44-V195 HydrophobicContact CG1-CG2 4.4Å; V44-V195 HydrophobicContact CG2-CG1 4.33Å
45T98.7Very high98.4Very high43 Ų4337.8 Ų37.826%0.26421%0.21SC..Hα-helixtrans-68.1-41.6178.9-58.70000111.1E41 F43 N49 I81E41-T45 WeakPolarHBondContact O-CB 3.44Å; E41-T45 PolarHBondContact O-N 2.96Å; E41-T45 PolarHBondContact O-OG1 3.38Å; F43-T45 PolarHBondContact O-N 3.33Å; T45-N49 VanDerWaalsContact O-CB 3.31Å; T45-N49 WeakPolarHBondContact O-CB 3.34Å; T45-N49 PolarHBondContact O-N 3.27Å; T45-N49 PolarHBondContact O-ND2 3.37Å; T45-I81 HydrophobicContact CG2-CB 4.43Å; T45-I81 HydrophobicContact CG2-CD1 4.13Å; T45-I81 HydrophobicContact CG2-CG2 3.84Å
46H98.6Very high98.4Very high10 Ų1036.9 Ų36.95%0.04621%0.206CC..Hα-helixtrans-60.1-46172-82.2-56.7000112N42 F43 N49 G50 Y51 Y52 E79 I81N42-H46 WeakPolarHBondContact O-CB 3.34Å; N42-H46 PolarHBondContact O-CD2 3.21Å; N42-H46 PolarHBondContact O-N 2.74Å; N42-H46 PolarHBondContact OD1-CD2 3.31Å; N42-H46 PolarHBondContact OD1-NE2 2.9Å; F43-H46 PolarHBondContact O-N 3.37Å; H46-N49 PolarHBondContact O-N 3.36Å; H46-G50 PolarHBondContact O-N 2.9Å; H46-Y51 HydrophobicContact CB-CD1 4.12Å; H46-Y51 HydrophobicContact CB-CG 4.19Å; H46-Y51 AromaticContact CE1-CD1 3.93Å; H46-Y51 AromaticContact CE1-CD2 3.85Å; H46-Y51 AromaticContact CE1-CE1 3.96Å; H46-Y51 AromaticContact CE1-CE2 3.85Å; H46-Y51 AromaticContact CE1-CG 3.88Å; H46-Y51 AromaticContact CE1-CZ 3.9Å; H46-Y51 AromaticContact CG-CD1 3.81Å; H46-Y51 AromaticContact CG-CG 3.9Å; H46-Y51 WeakPolarHBondContact ND1-CB 3.4Å; H46-Y51 AromaticContact ND1-CD1 3.34Å; H46-Y51 VanDerWaalsContact ND1-CD1 3.34Å; H46-Y51 WeakPolarHBondContact ND1-CD1 3.04Å; H46-Y51 AromaticContact ND1-CD2 3.43Å; H46-Y51 WeakPolarHBondContact ND1-CD2 3.49Å; H46-Y51 AromaticContact ND1-CE1 3.85Å; H46-Y51 AromaticContact ND1-CE2 3.9Å; H46-Y51 AromaticContact ND1-CG 3.11Å; H46-Y51 WeakPolarHBondContact O-CB 3.49Å; H46-Y51 PolarHBondContact O-N 3.31Å; H46-Y52 HydrophobicContact CB-CD2 3.95Å; H46-Y52 HydrophobicContact CB-CE1 4.33Å; H46-Y52 HydrophobicContact CB-CE2 3.39Å; H46-E79 PolarHBondContact CE1-O 3.05Å; H46-E79 PolarHBondContact NE2-O 3.01Å; H46-I81 WeakPolarHBondContact NE2-CG2 3.42Å; H46-I81 PolarHBondContact NE2-N 3.37Å
47A98.6Very high98.5Very high4 Ų436.9 Ų36.93%0.03321%0.206CC..Hα-helixtrans-58.2-52.8176.600000112F43 V44 N49 G50 Y52 I193 V195F43-A47 WeakPolarHBondContact O-CB 3.48Å; F43-A47 PolarHBondContact O-N 3.21Å; V44-A47 PolarHBondContact O-N 3.18Å; A47-N49 PolarHBondContact O-N 2.83Å; A47-G50 PolarHBondContact O-N 3.44Å; A47-Y52 HydrophobicContact CB-CD2 4.23Å; A47-I193 HydrophobicContact CB-CB 3.8Å; A47-I193 HydrophobicContact CB-CD1 4.49Å; A47-I193 HydrophobicContact CB-CG2 3.75Å; A47-V195 HydrophobicContact CB-CG2 3.93Å
48K98.5Very high98.4Very high108 Ų10834 Ų3447%0.4719%0.186SC..Hα-helixtrans-61.5-28.4179.4-74.8175.6170.81740113.6V44 G50 V195 E197V44-K48 HydrophobicContact CG1-CD 3.84Å; V44-K48 HydrophobicContact CG1-CG 4.37Å; V44-K48 WeakPolarHBondContact O-CB 3.48Å; V44-K48 WeakPolarHBondContact O-CG 3.47Å; V44-K48 PolarHBondContact O-N 3.04Å; K48-G50 VanDerWaalsContact C-N 3.29Å; K48-V195 HydrophobicContact CG-CB 4.32Å; K48-V195 HydrophobicContact CG-CG2 4.06Å; K48-E197 IonicContact NZ-OE1 2.64Å; K48-E197 PolarHBondContact NZ-OE1 2.81Å; K48-E197 IonicContact NZ-OE2 2.67Å; K48-E197 PolarHBondContact NZ-OE2 3.39Å
49N98Very high98.4Very high123 Ų12335.9 Ų35.966%0.65819%0.192SC*.THydrogen-bonded Turntrans-85.62.2177-69.8-21.2000113.4T45 H46 A47 Y51T45-N49 VanDerWaalsContact O-CB 3.31Å; T45-N49 WeakPolarHBondContact O-CB 3.34Å; T45-N49 PolarHBondContact O-N 3.27Å; T45-N49 PolarHBondContact O-ND2 3.37Å; H46-N49 PolarHBondContact O-N 3.36Å; A47-N49 PolarHBondContact O-N 2.83Å; N49-Y51 PolarHBondContact O-N 2.96Å
50G97.9Very high98.4Very high25 Ų2536 Ų3626%0.25819%0.193SC..THydrogen-bonded Turntrans66.520.3-175.600000113.6H46 A47 K48 Y52 D53H46-G50 PolarHBondContact O-N 2.9Å; A47-G50 PolarHBondContact O-N 3.44Å; K48-G50 VanDerWaalsContact C-N 3.29Å; G50-Y52 PolarHBondContact O-N 3.26Å; G50-D53 VanDerWaalsContact CA-CG 3.45Å; G50-D53 VanDerWaalsContact CA-OD2 3.26Å; G50-D53 WeakPolarHBondContact CA-OD2 3.32Å; G50-D53 WeakPolarHBondContact O-CB 3.39Å; G50-D53 PolarHBondContact O-N 2.84Å; G50-D53 VanDerWaalsContact O-N 3.14Å
51Y98.4Very high98.4Very high69 Ų6937.7 Ų37.727%0.27120%0.201SC..THydrogen-bonded Turntrans-65.3-31.3-177.9-177-88.6000112.2H46 N49 P71 G78 E79H46-Y51 HydrophobicContact CB-CD1 4.12Å; H46-Y51 HydrophobicContact CB-CG 4.19Å; H46-Y51 AromaticContact CE1-CD1 3.93Å; H46-Y51 AromaticContact CE1-CD2 3.85Å; H46-Y51 AromaticContact CE1-CE1 3.96Å; H46-Y51 AromaticContact CE1-CE2 3.85Å; H46-Y51 AromaticContact CE1-CG 3.88Å; H46-Y51 AromaticContact CE1-CZ 3.9Å; H46-Y51 AromaticContact CG-CD1 3.81Å; H46-Y51 AromaticContact CG-CG 3.9Å; H46-Y51 WeakPolarHBondContact ND1-CB 3.4Å; H46-Y51 AromaticContact ND1-CD1 3.34Å; H46-Y51 VanDerWaalsContact ND1-CD1 3.34Å; H46-Y51 WeakPolarHBondContact ND1-CD1 3.04Å; H46-Y51 AromaticContact ND1-CD2 3.43Å; H46-Y51 WeakPolarHBondContact ND1-CD2 3.49Å; H46-Y51 AromaticContact ND1-CE1 3.85Å; H46-Y51 AromaticContact ND1-CE2 3.9Å; H46-Y51 AromaticContact ND1-CG 3.11Å; H46-Y51 WeakPolarHBondContact O-CB 3.49Å; H46-Y51 PolarHBondContact O-N 3.31Å; N49-Y51 PolarHBondContact O-N 2.96Å; Y51-P71 HydrophobicContact CD1-CG 4.45Å; Y51-P71 HydrophobicContact CE1-CG 3.58Å; Y51-P71 HydrophobicContact CE2-CG 4.26Å; Y51-P71 VanDerWaalsContact CZ-CG 3.48Å; Y51-P71 WeakPolarHBondContact OH-CG 3.22Å; Y51-G78 WeakPolarHBondContact OH-CA 3.44Å; Y51-E79 PolarHBondContact OH-N 2.92Å
52Y98.6Very high98.4Very high0 Ų035.6 Ų35.60%019%0.193CC..THydrogen-bonded Turntrans-87.9-4.8177.1-60.1-54.5000113F43 H46 A47 G50 G54 I55 S113 F115 I193F43-Y52 AromaticContact CD2-CE2 3.71Å; F43-Y52 HydrophobicContact CD2-CE2 3.71Å; F43-Y52 AromaticContact CD2-CZ 3.9Å; F43-Y52 HydrophobicContact CE2-CD2 4.5Å; F43-Y52 AromaticContact CE2-CE2 3.84Å; F43-Y52 HydrophobicContact CE2-CE2 3.84Å; F43-Y52 HydrophobicContact CG-CE2 4.19Å; F43-Y52 HydrophobicContact CZ-CE2 4.39Å; H46-Y52 HydrophobicContact CB-CD2 3.95Å; H46-Y52 HydrophobicContact CB-CE1 4.33Å; H46-Y52 HydrophobicContact CB-CE2 3.39Å; A47-Y52 HydrophobicContact CB-CD2 4.23Å; G50-Y52 PolarHBondContact O-N 3.26Å; Y52-G54 PolarHBondContact O-N 3.06Å; Y52-I55 HydrophobicContact CD1-CD1 3.53Å; Y52-I55 HydrophobicContact CE1-CD1 4.47Å; Y52-I55 HydrophobicContact CG-CD1 4.25Å; Y52-I55 VanDerWaalsContact O-CG1 3.3Å; Y52-I55 WeakPolarHBondContact O-CG1 3.4Å; Y52-I55 PolarHBondContact O-N 3.11Å; Y52-S113 WeakPolarHBondContact CE1-O 3.47Å; Y52-S113 PolarHBondContact OH-O 3.43Å; Y52-F115 HydrophobicContact CD1-CE1 4.15Å; Y52-F115 HydrophobicContact CE1-CD1 4.25Å; Y52-F115 AromaticContact CE1-CE1 3.86Å; Y52-F115 HydrophobicContact CE1-CE1 3.86Å; Y52-I193 HydrophobicContact CD2-CD1 3.69Å; Y52-I193 HydrophobicContact CG-CD1 4.11Å
53D98.5Very high98.3Very high75 Ų7539.7 Ų39.740%0.40122%0.215SC..THydrogen-bonded Turntrans-73127.2-176.1-58.6-0.5000110G50 I55 S192G50-D53 VanDerWaalsContact CA-CG 3.45Å; G50-D53 VanDerWaalsContact CA-OD2 3.26Å; G50-D53 WeakPolarHBondContact CA-OD2 3.32Å; G50-D53 WeakPolarHBondContact O-CB 3.39Å; G50-D53 PolarHBondContact O-N 2.84Å; G50-D53 VanDerWaalsContact O-N 3.14Å; D53-I55 VanDerWaalsContact C-N 3.28Å; D53-I55 PolarHBondContact O-N 3.47Å; D53-S192 WeakPolarHBondContact OD1-CA 3Å
54G98Very high98.3Very high51 Ų5141.9 Ų41.953%0.52623%0.225SC..THydrogen-bonded Turntrans79.6-0.1-178.800000115.2Y52 I190Y52-G54 PolarHBondContact O-N 3.06Å; G54-I190 WeakPolarHBondContact CA-O 3.47Å; G54-I190 PolarHBondContact N-O 3.41Å
55I97.9Very high98.3Very high13 Ų1341.8 Ų41.87%0.06722%0.224CC..  trans-81.1157.4176.582.7179.9000111.2Y52 D53 P71 V189 I190Y52-I55 HydrophobicContact CD1-CD1 3.53Å; Y52-I55 HydrophobicContact CE1-CD1 4.47Å; Y52-I55 HydrophobicContact CG-CD1 4.25Å; Y52-I55 VanDerWaalsContact O-CG1 3.3Å; Y52-I55 WeakPolarHBondContact O-CG1 3.4Å; Y52-I55 PolarHBondContact O-N 3.11Å; D53-I55 VanDerWaalsContact C-N 3.28Å; D53-I55 PolarHBondContact O-N 3.47Å; I55-P71 HydrophobicContact CG2-CB 4.46Å; I55-V189 WeakPolarHBondContact O-CA 3.29Å; I55-I190 HydrophobicContact CD1-CD1 4.2Å; I55-I190 HydrophobicContact CG1-CB 4.4Å; I55-I190 HydrophobicContact CG1-CD1 3.98Å; I55-I190 HydrophobicContact CG1-CG1 4.43Å; I55-I190 PolarHBondContact O-N 3.36Å
56T98.2Very high98.3Very high14 Ų1439.7 Ų39.79%0.08621%0.211CC..BIsolated β-bridgetrans-101.6150.7-179.661.50000113.4H58 A73 D187 V188 V189T56-H58 VanDerWaalsContact C-N 3.29Å; T56-H58 PolarHBondContact O-N 3.38Å; T56-A73 WeakPolarHBondContact OG1-CB 3.31Å; T56-D187 HydrophobicContact CG2-CB 3.88Å; T56-V188 CarbonylContact C-O 3.55Å; T56-V188 WeakPolarHBondContact CA-O 3.29Å; T56-V189 HydrophobicContact CG2-CG2 4.25Å
57F98.6Very high98.3Very high1 Ų140.3 Ų40.30%0.00421%0.214CC..  trans-66.692.9151.9-72.5-78.5000108.8M20 T22 M27 R59 V60 I66 Q67 F115 I117 I173 P184 V188 I190M20-F57 HydrophobicContact SD-CE2 4.09Å; M20-F57 HydrophobicContact SD-CZ 3.64Å; T22-F57 HydrophobicContact CG2-CE2 4.19Å; M27-F57 HydrophobicContact CE-CE2 4.2Å; M27-F57 HydrophobicContact CE-CZ 4.01Å; F57-R59 VanDerWaalsContact C-N 3.31Å; F57-R59 PolarHBondContact O-N 2.63Å; F57-V60 HydrophobicContact CB-CG2 4.2Å; F57-I66 HydrophobicContact CD1-CB 4.09Å; F57-I66 HydrophobicContact CD1-CD1 4.03Å; F57-I66 HydrophobicContact CD1-CG1 4.05Å; F57-I66 HydrophobicContact CE1-CB 4.49Å; F57-I66 HydrophobicContact CE1-CD1 3.77Å; F57-I66 HydrophobicContact CE1-CG1 3.93Å; F57-I66 HydrophobicContact CE2-CD1 4.4Å; F57-I66 HydrophobicContact CG-CD1 4.46Å; F57-I66 HydrophobicContact CZ-CD1 3.96Å; F57-Q67 CarbonylContact C-O 3.37Å; F57-Q67 VanDerWaalsContact CA-O 3.24Å; F57-Q67 WeakPolarHBondContact CA-O 3.48Å; F57-F115 HydrophobicContact CE1-CE2 4.04Å; F57-F115 HydrophobicContact CZ-CE2 4.39Å; F57-I117 HydrophobicContact CE1-CD1 4.02Å; F57-I117 HydrophobicContact CZ-CD1 3.94Å; F57-I173 HydrophobicContact CE2-CD1 4.27Å; F57-P184 WeakPolarHBondContact O-CD 3.42Å; F57-P184 WeakPolarHBondContact O-CG 3.47Å; F57-V188 HydrophobicContact CB-CB 4.43Å; F57-V188 HydrophobicContact CD2-CB 4.46Å; F57-V188 HydrophobicContact CD2-CG1 3.81Å; F57-V188 PolarHBondContact N-O 3.42Å; F57-I190 HydrophobicContact CD2-CG1 4.32Å; F57-I190 HydrophobicContact CE2-CD1 4.18Å; F57-I190 HydrophobicContact CE2-CG1 3.81Å; F57-I190 HydrophobicContact CZ-CD1 4.19Å; F57-I190 HydrophobicContact CZ-CG1 4.31Å
58H97.9Very high98.3Very high11 Ų1140.1 Ų40.15%0.05121%0.212CC..  trans-80.5-13.1-169.759.8-89.3000113.1T56 Q67 A73 G75 Q114 K183T56-H58 VanDerWaalsContact C-N 3.29Å; T56-H58 PolarHBondContact O-N 3.38Å; H58-Q67 PolarHBondContact N-O 2.76Å; H58-A73 HydrophobicContact CB-CB 4.03Å; H58-G75 WeakPolarHBondContact NE2-CA 3.32Å; H58-Q114 PolarHBondContact CE1-OE1 3.43Å; H58-Q114 PolarHBondContact NE2-OE1 3.06Å; H58-K183 WeakPolarHBondContact O-CA 3.18Å; H58-K183 WeakPolarHBondContact O-CB 3.47Å
59R98.4Very high98.3Very high90 Ų9035 Ų3534%0.3419%0.19SC..EExtended strand (participates in β ladder)trans-140.8124.1176.7-170.4-172.2180-159.7-0.4110.2F57 M65 Q67 D182F57-R59 VanDerWaalsContact C-N 3.31Å; F57-R59 PolarHBondContact O-N 2.63Å; R59-M65 HydrophobicContact CG-CE 4.06Å; R59-Q67 HydrophobicContact CB-CB 4.25Å; R59-Q67 PolarHBondContact N-O 2.86Å; R59-Q67 PolarHBondContact O-N 3.12Å; R59-D182 HydrophobicContact CG-CB 3.96Å; R59-D182 IonicContact NE-OD2 3.09Å
60V98.6Very high98.3Very high2 Ų229.1 Ų29.11%0.01216%0.159CC..EExtended strand (participates in β ladder)trans-133.2119.1-176.4168.80000109F57 I66 I173 T176 V178 D182 P184F57-V60 HydrophobicContact CB-CG2 4.2Å; V60-I66 HydrophobicContact CB-CG2 4.35Å; V60-I66 HydrophobicContact CG1-CG2 3.93Å; V60-I66 HydrophobicContact CG2-CB 4.21Å; V60-I66 HydrophobicContact CG2-CG2 4.01Å; V60-I173 WeakPolarHBondContact CG1-O 3.24Å; V60-I173 HydrophobicContact CG2-CG2 4.21Å; V60-T176 HydrophobicContact CB-CG2 4.44Å; V60-T176 HydrophobicContact CG1-CG2 4.05Å; V60-V178 HydrophobicContact CB-CG1 4.05Å; V60-V178 HydrophobicContact CG1-CG1 4.28Å; V60-V178 WeakPolarHBondContact O-CG1 3.43Å; V60-D182 PolarHBondContact N-O 3.25Å; V60-P184 HydrophobicContact CB-CG 4.18Å; V60-P184 HydrophobicContact CG2-CG 3.68Å
61I98.4Very high98.2Very high39 Ų3930.9 Ų30.920%0.217%0.166CC..EExtended strand (participates in β ladder)trans-127.1110178.2-57176.4000107.8F64 M65 D182I61-F64 HydrophobicContact CB-CB 4Å; I61-F64 HydrophobicContact CB-CD1 4.11Å; I61-F64 HydrophobicContact CD1-CD1 3.93Å; I61-F64 HydrophobicContact CD1-CE1 4.47Å; I61-F64 HydrophobicContact CG2-CB 3.73Å; I61-F64 HydrophobicContact CG2-CD1 4.2Å; I61-F64 HydrophobicContact CG2-CG 4.46Å; I61-F64 PolarHBondContact O-N 2.98Å; I61-F64 VanDerWaalsContact O-N 3.08Å; I61-M65 HydrophobicContact CB-CE 4.06Å; I61-M65 HydrophobicContact CD1-CE 3.65Å; I61-M65 HydrophobicContact CG1-CE 3.76Å; I61-M65 PolarHBondContact N-O 3.28Å; I61-M65 PolarHBondContact O-N 2.82Å; I61-D182 HydrophobicContact CD1-CB 4.29Å; I61-D182 WeakPolarHBondContact CD1-OD2 3.28Å; I61-D182 HydrophobicContact CG1-CB 3.71Å
62N98Very high98.1Very high62 Ų6231.5 Ų31.533%0.33218%0.177SC..THydrogen-bonded Turntrans-58.3139.7174.8-161.4-39.1000110.3F64 A174 N175N62-F64 PolarHBondContact O-N 3.46Å; N62-A174 WeakPolarHBondContact CB-O 3.31Å; N62-A174 PolarHBondContact ND2-O 2.88Å; N62-N175 PolarHBondContact ND2-OD1 3.48Å
63D97.7Very high97.9Very high86 Ų8632.7 Ų32.746%0.4619%0.187SC..THydrogen-bonded Turntrans60.227.8-172.7-60.2-44.7000113.4M120D63-M120 WeakPolarHBondContact O-CB 3.34Å; D63-M120 VanDerWaalsContact O-CG 3.28Å; D63-M120 WeakPolarHBondContact O-CG 3.34Å
64F98.5Very high97.7Very high47 Ų4732.4 Ų32.421%0.20619%0.188CC..THydrogen-bonded Turntrans-142.6-79.4171.9-175.4-139000112I61 N62 Q119 M120 T150 W152 L153I61-F64 HydrophobicContact CB-CB 4Å; I61-F64 HydrophobicContact CB-CD1 4.11Å; I61-F64 HydrophobicContact CD1-CD1 3.93Å; I61-F64 HydrophobicContact CD1-CE1 4.47Å; I61-F64 HydrophobicContact CG2-CB 3.73Å; I61-F64 HydrophobicContact CG2-CD1 4.2Å; I61-F64 HydrophobicContact CG2-CG 4.46Å; I61-F64 PolarHBondContact O-N 2.98Å; I61-F64 VanDerWaalsContact O-N 3.08Å; N62-F64 PolarHBondContact O-N 3.46Å; F64-Q119 PolarHBondContact O-N 3.06Å; F64-M120 PolarHBondContact O-N 3.47Å; F64-T150 HydrophobicContact CD2-CG2 3.59Å; F64-T150 HydrophobicContact CE2-CG2 3.78Å; F64-W152 AromaticContact CD2-CZ2 3.88Å; F64-W152 HydrophobicContact CD2-CZ2 3.88Å; F64-W152 AromaticContact CE2-CZ2 3.72Å; F64-W152 HydrophobicContact CE2-CZ2 3.72Å; F64-W152 AromaticContact CE2-NE1 3.94Å; F64-L153 HydrophobicContact CE2-CD1 4.03Å; F64-L153 HydrophobicContact CZ-CD1 4.24Å
65M98.4Very high97.4Very high4 Ų431.4 Ų31.42%0.0218%0.177CC..EExtended strand (participates in β ladder)trans-164.9162.4-175.659.680.9-129.900112.9R59 I61 Q67 F116 I117R59-M65 HydrophobicContact CG-CE 4.06Å; I61-M65 HydrophobicContact CB-CE 4.06Å; I61-M65 HydrophobicContact CD1-CE 3.65Å; I61-M65 HydrophobicContact CG1-CE 3.76Å; I61-M65 PolarHBondContact N-O 3.28Å; I61-M65 PolarHBondContact O-N 2.82Å; M65-Q67 HydrophobicContact SD-CB 3.68Å; M65-F116 HydrophobicContact CB-CB 4.23Å; M65-F116 HydrophobicContact CB-CD2 3.97Å; M65-F116 HydrophobicContact CB-CG 4.42Å; M65-F116 HydrophobicContact CG-CB 4.36Å; M65-F116 HydrophobicContact CG-CD2 4.39Å; M65-F116 HydrophobicContact SD-CB 4Å; M65-I117 CarbonylContact C-O 3.57Å; M65-I117 WeakPolarHBondContact CA-O 3.28Å; M65-I117 WeakPolarHBondContact CB-O 3.41Å
66I98.7Very high97.2Very high0 Ų038.7 Ų38.70%021%0.213CC..EExtended strand (participates in β ladder)trans-115.3128.4166.464.7169.2000109M27 F57 V60 F116 I117 L170 I173 A174M27-I66 HydrophobicContact CE-CD1 4.41Å; F57-I66 HydrophobicContact CD1-CB 4.09Å; F57-I66 HydrophobicContact CD1-CD1 4.03Å; F57-I66 HydrophobicContact CD1-CG1 4.05Å; F57-I66 HydrophobicContact CE1-CB 4.49Å; F57-I66 HydrophobicContact CE1-CD1 3.77Å; F57-I66 HydrophobicContact CE1-CG1 3.93Å; F57-I66 HydrophobicContact CE2-CD1 4.4Å; F57-I66 HydrophobicContact CG-CD1 4.46Å; F57-I66 HydrophobicContact CZ-CD1 3.96Å; V60-I66 HydrophobicContact CB-CG2 4.35Å; V60-I66 HydrophobicContact CG1-CG2 3.93Å; V60-I66 HydrophobicContact CG2-CB 4.21Å; V60-I66 HydrophobicContact CG2-CG2 4.01Å; I66-F116 CarbonylContact O-C 3.42Å; I66-F116 WeakPolarHBondContact O-CA 3.4Å; I66-F116 WeakPolarHBondContact O-CB 3.5Å; I66-I117 HydrophobicContact CD1-CB 4.37Å; I66-I117 HydrophobicContact CD1-CD1 3.82Å; I66-I117 HydrophobicContact CG1-CB 3.79Å; I66-I117 HydrophobicContact CG1-CD1 4.02Å; I66-I117 HydrophobicContact CG1-CG1 4.37Å; I66-I117 PolarHBondContact N-O 2.72Å; I66-I117 PolarHBondContact O-N 2.87Å; I66-L170 HydrophobicContact CD1-CD1 3.44Å; I66-L170 VanDerWaalsContact CD1-CD1 3.44Å; I66-L170 HydrophobicContact CG1-CD1 3.79Å; I66-I173 HydrophobicContact CB-CG2 4.37Å; I66-I173 HydrophobicContact CD1-CB 4.17Å; I66-I173 HydrophobicContact CD1-CD1 4.18Å; I66-I173 HydrophobicContact CD1-CG2 3.75Å; I66-I173 HydrophobicContact CG2-CG2 4.01Å; I66-A174 HydrophobicContact CG2-CB 4.15Å
67Q98.7Very high96.9Very high22 Ų2238.9 Ų38.910%0.10322%0.218CC..EExtended strand (participates in β ladder)trans-117.7131.3-173.2179.9179.8-13.300111.2F57 H58 R59 M65 F115 F116F57-Q67 CarbonylContact C-O 3.37Å; F57-Q67 VanDerWaalsContact CA-O 3.24Å; F57-Q67 WeakPolarHBondContact CA-O 3.48Å; H58-Q67 PolarHBondContact N-O 2.76Å; R59-Q67 HydrophobicContact CB-CB 4.25Å; R59-Q67 PolarHBondContact N-O 2.86Å; R59-Q67 PolarHBondContact O-N 3.12Å; M65-Q67 HydrophobicContact SD-CB 3.68Å; Q67-F115 WeakPolarHBondContact CA-O 3.12Å; Q67-F116 HydrophobicContact CB-CB 4.08Å; Q67-F116 HydrophobicContact CG-CB 4.45Å
68G98.3Very high96.7Very high0 Ų040.1 Ų40.10%023%0.231CC..EExtended strand (participates in β ladder)trans-138.5-163.9-178.700000111.3Q114 F115G68-Q114 WeakPolarHBondContact O-CA 3.34Å; G68-F115 PolarHBondContact N-O 2.86Å; G68-F115 PolarHBondContact O-N 2.9Å; G68-F115 VanDerWaalsContact O-N 3.13Å
69G98.1Very high96.6Very high0 Ų046 Ų460%026%0.259CS..  trans84.66.817700000115.6S113G69-S113 WeakPolarHBondContact CA-O 3.35Å; G69-S113 CarbonylContact O-C 3.23Å; G69-S113 WeakPolarHBondContact O-CB 3.14Å; G69-S113 PolarHBondContact O-OG 2.93Å
70D97.8Very high96.6Very high0 Ų042 Ų420%025%0.245CC..  trans-104.2109.1173.1-179.50.4000110.6T72 A73 T74 G75 M76 G77 Q114D70-T72 PolarHBondContact O-N 3Å; D70-T72 VanDerWaalsContact O-N 3.16Å; D70-T72 WeakPolarHBondContact OD1-CA 3.38Å; D70-T72 WeakPolarHBondContact OD1-CB 3.49Å; D70-T72 PolarHBondContact OD1-N 3.22Å; D70-T72 PolarHBondContact OD1-OG1 2.81Å; D70-T72 PolarHBondContact OD2-OG1 2.89Å; D70-A73 PolarHBondContact O-N 3.24Å; D70-T74 PolarHBondContact OD2-N 3.08Å; D70-T74 PolarHBondContact OD2-OG1 2.81Å; D70-G75 WeakPolarHBondContact OD2-CA 3.4Å; D70-G75 PolarHBondContact OD2-N 2.75Å; D70-M76 PolarHBondContact OD2-N 2.69Å; D70-G77 WeakPolarHBondContact OD1-CA 3.14Å; D70-G77 PolarHBondContact OD1-N 2.69Å; D70-G77 PolarHBondContact OD2-N 2.77Å; D70-G77 VanDerWaalsContact OD2-N 3.12Å; D70-Q114 HydrophobicContact CB-CG 3.86Å
71P96.8Very high96.6Very high63 Ų6344.5 Ų44.541%0.40926%0.257SS..THydrogen-bonded Turntrans-61.9-20.5177-22.633.6000114.5Y51 I55Y51-P71 HydrophobicContact CD1-CG 4.45Å; Y51-P71 HydrophobicContact CE1-CG 3.58Å; Y51-P71 HydrophobicContact CE2-CG 4.26Å; Y51-P71 VanDerWaalsContact CZ-CG 3.48Å; Y51-P71 WeakPolarHBondContact OH-CG 3.22Å; I55-P71 HydrophobicContact CG2-CB 4.46Å
72T95.8Very high96.6Very high81 Ų8146.7 Ų46.750%0.49726%0.264SS..THydrogen-bonded Turntrans-87.8-12.6177.473.10000112.7D70 T74D70-T72 PolarHBondContact O-N 3Å; D70-T72 VanDerWaalsContact O-N 3.16Å; D70-T72 WeakPolarHBondContact OD1-CA 3.38Å; D70-T72 WeakPolarHBondContact OD1-CB 3.49Å; D70-T72 PolarHBondContact OD1-N 3.22Å; D70-T72 PolarHBondContact OD1-OG1 2.81Å; D70-T72 PolarHBondContact OD2-OG1 2.89Å; T72-T74 WeakPolarHBondContact O-CG2 3.13Å; T72-T74 PolarHBondContact O-N 2.85Å; T72-T74 PolarHBondContact OG1-N 2.83Å; T72-T74 PolarHBondContact OG1-OG1 3.37Å
73A94.7Very high96.3Very high25 Ų2547 Ų4721%0.20728%0.281CS..SBendtrans51.731.8-174.100000114.1T56 H58 D70T56-A73 WeakPolarHBondContact OG1-CB 3.31Å; H58-A73 HydrophobicContact CB-CB 4.03Å; D70-A73 PolarHBondContact O-N 3.24Å
74T93.5Very high96.1Very high69 Ų6944.5 Ų44.542%0.42328%0.276SS..SBendtrans-103.9-12.4179.564.30000113.3D70 T72 M76D70-T74 PolarHBondContact OD2-N 3.08Å; D70-T74 PolarHBondContact OD2-OG1 2.81Å; T72-T74 WeakPolarHBondContact O-CG2 3.13Å; T72-T74 PolarHBondContact O-N 2.85Å; T72-T74 PolarHBondContact OG1-N 2.83Å; T72-T74 PolarHBondContact OG1-OG1 3.37Å; T74-M76 PolarHBondContact O-N 2.96Å; T74-M76 PolarHBondContact OG1-N 3.08Å
75G93.1Very high96Very high30 Ų3045.6 Ų45.631%0.30929%0.294SS..SBendtrans77.9-2-168.300000113.8H58 D70 Q114H58-G75 WeakPolarHBondContact NE2-CA 3.32Å; D70-G75 WeakPolarHBondContact OD2-CA 3.4Å; D70-G75 PolarHBondContact OD2-N 2.75Å; G75-Q114 VanDerWaalsContact C-NE2 3.26Å; G75-Q114 PolarHBondContact O-NE2 3.44Å
76M92.7Very high96Very high166 Ų16645.6 Ų45.682%0.81829%0.294SS*.SBendtrans-115.9-8.7-177-59.7-177.5-6800113.3D70 T74D70-M76 PolarHBondContact OD2-N 2.69Å; T74-M76 PolarHBondContact O-N 2.96Å; T74-M76 PolarHBondContact OG1-N 3.08Å
77G93.4Very high95.9Very high18 Ų1849.7 Ų49.719%0.18631%0.313CS..  trans-97.3-173.7-18000000113.1D70 Q114D70-G77 WeakPolarHBondContact OD1-CA 3.14Å; D70-G77 PolarHBondContact OD1-N 2.69Å; D70-G77 PolarHBondContact OD2-N 2.77Å; D70-G77 VanDerWaalsContact OD2-N 3.12Å; G77-Q114 PolarHBondContact O-NE2 3.39Å
78G94.4Very high95.9Very high28 Ų2849.8 Ų49.829%0.28931%0.314SS..  trans97.7138.1-175.700000112.5Y51 S113Y51-G78 WeakPolarHBondContact OH-CA 3.44Å; G78-S113 WeakPolarHBondContact CA-OG 3.47Å
79E95.2Very high95.9Very high134 Ų13451.2 Ų51.263%0.62632%0.321SS*.  trans-130.4144.6179.2-67.3-174.2161.900108.4H46 Y51 S113H46-E79 PolarHBondContact CE1-O 3.05Å; H46-E79 PolarHBondContact NE2-O 3.01Å; Y51-E79 PolarHBondContact OH-N 2.92Å; E79-S113 PolarHBondContact N-OG 3.21Å; E79-S113 WeakPolarHBondContact O-CB 3.32Å
80S98Very high95.8Very high6 Ų655 Ų554%0.04234%0.337CS..  trans-73.9164.3171.781.10000111.3N42 Y82 G83 G84N42-S80 VanDerWaalsContact OD1-CA 3.27Å; N42-S80 WeakPolarHBondContact OD1-CA 3.24Å; N42-S80 VanDerWaalsContact OD1-CB 3.24Å; N42-S80 WeakPolarHBondContact OD1-CB 3.49Å; S80-Y82 PolarHBondContact O-N 3.48Å; S80-Y82 PolarHBondContact OG-N 2.9Å; S80-Y82 VanDerWaalsContact OG-N 3.11Å; S80-G83 PolarHBondContact O-N 2.84Å; S80-G84 VanDerWaalsContact CB-O 3.3Å; S80-G84 WeakPolarHBondContact CB-O 3.26Å; S80-G84 PolarHBondContact OG-O 3.31Å
81I98.2Very high95.6Very high55 Ų5556 Ų5628%0.28234%0.344SS..THydrogen-bonded Turntrans-62.1-14.2172.468168.8000113.6E41 N42 T45 H46 G83E41-I81 HydrophobicContact CG-CD1 3.98Å; N42-I81 HydrophobicContact CB-CG1 4.31Å; N42-I81 PolarHBondContact OD1-N 3.46Å; T45-I81 HydrophobicContact CG2-CB 4.43Å; T45-I81 HydrophobicContact CG2-CD1 4.13Å; T45-I81 HydrophobicContact CG2-CG2 3.84Å; H46-I81 WeakPolarHBondContact NE2-CG2 3.42Å; H46-I81 PolarHBondContact NE2-N 3.37Å; I81-G83 VanDerWaalsContact C-N 3.33Å
82Y97.9Very high95.4Very high85 Ų8558.9 Ų58.933%0.33336%0.355SS..THydrogen-bonded Turntrans-89.84.1-178.7-49.3-68000113K38 E41 N42 S80 F86K38-Y82 HydrophobicContact CD-CE2 4.07Å; K38-Y82 HydrophobicContact CG-CD2 4.47Å; K38-Y82 HydrophobicContact CG-CE1 4.43Å; K38-Y82 HydrophobicContact CG-CE2 3.48Å; K38-Y82 VanDerWaalsContact CG-CE2 3.48Å; K38-Y82 VanDerWaalsContact CG-CZ 3.46Å; K38-Y82 WeakPolarHBondContact CG-OH 3.24Å; K38-Y82 PolarHBondContact O-OH 2.93Å; K38-Y82 VanDerWaalsContact O-OH 3.09Å; E41-Y82 PolarHBondContact OE2-OH 2.95Å; N42-Y82 HydrophobicContact CB-CE2 4.12Å; S80-Y82 PolarHBondContact O-N 3.48Å; S80-Y82 PolarHBondContact OG-N 2.9Å; S80-Y82 VanDerWaalsContact OG-N 3.11Å; Y82-F86 HydrophobicContact CD2-CB 4.05Å; Y82-F86 HydrophobicContact CD2-CD1 4.04Å; Y82-F86 HydrophobicContact CD2-CG 4.09Å; Y82-F86 HydrophobicContact CE2-CD1 4.32Å; Y82-F86 HydrophobicContact CE2-CG 4.25Å
83G93.3Very high95.4Very high67 Ų6758 Ų5869%0.69135%0.348SS*.SBendtrans77.218.9177.400000114.6S80 I81S80-G83 PolarHBondContact O-N 2.84Å; I81-G83 VanDerWaalsContact C-N 3.33Å
84G92.8Very high95.5Very high35 Ų3557 Ų5736%0.36134%0.34SS..SBendtrans178.7-165.5-179.500000112.6S80S80-G84 VanDerWaalsContact CB-O 3.3Å; S80-G84 WeakPolarHBondContact CB-O 3.26Å; S80-G84 PolarHBondContact OG-O 3.31Å
85A96.2Very high95.7Very high69 Ų6954 Ų5457%0.5732%0.321SS*.  trans-67.7150.2172.200000111.9N111A85-N111 VanDerWaalsContact CA-O 3.32Å; A85-N111 WeakPolarHBondContact CA-O 3.17Å
86F98Very high96Very high5 Ų552.6 Ų52.62%0.02231%0.306CS..BIsolated β-bridgetrans-129.8164.1169.469.6-84.9000112.9K38 N42 Y82 M103 N109 N111 G112K38-F86 HydrophobicContact CD-CB 4.23Å; K38-F86 HydrophobicContact CD-CD2 3.98Å; K38-F86 HydrophobicContact CD-CG 4.42Å; K38-F86 HydrophobicContact CG-CD2 4.14Å; N42-F86 HydrophobicContact CB-CE1 4.21Å; N42-F86 HydrophobicContact CB-CZ 4.11Å; Y82-F86 HydrophobicContact CD2-CB 4.05Å; Y82-F86 HydrophobicContact CD2-CD1 4.04Å; Y82-F86 HydrophobicContact CD2-CG 4.09Å; Y82-F86 HydrophobicContact CE2-CD1 4.32Å; Y82-F86 HydrophobicContact CE2-CG 4.25Å; F86-M103 HydrophobicContact CE1-CE 4.48Å; F86-M103 HydrophobicContact CZ-CE 4.18Å; F86-N109 CarbonylContact O-C 3.5Å; F86-N109 VanDerWaalsContact O-C 3.23Å; F86-N111 HydrophobicContact CD1-CB 3.81Å; F86-N111 WeakPolarHBondContact CD1-O 3.41Å; F86-N111 HydrophobicContact CD2-CB 4.01Å; F86-N111 HydrophobicContact CE1-CB 3.49Å; F86-N111 VanDerWaalsContact CE1-CB 3.49Å; F86-N111 WeakPolarHBondContact CE1-O 3.48Å; F86-N111 HydrophobicContact CE2-CB 3.69Å; F86-N111 HydrophobicContact CG-CB 4.07Å; F86-N111 HydrophobicContact CZ-CB 3.43Å; F86-N111 VanDerWaalsContact CZ-CB 3.43Å; F86-N111 PolarHBondContact N-O 2.78Å; F86-N111 PolarHBondContact O-N 2.86Å; F86-N111 PolarHBondContact O-ND2 3.27Å; F86-G112 WeakPolarHBondContact CE1-O 3.48Å
87E98Very high96.3Very high86 Ų8644.7 Ų44.740%0.40227%0.267SS..  trans-62.8154.7-174.664.1-84.9-160.600114.3K38 N109 N111K38-E87 HydrophobicContact CD-CG 4.5Å; K38-E87 WeakPolarHBondContact CD-OE1 3.36Å; K38-E87 IonicContact NZ-OE1 3.13Å; K38-E87 PolarHBondContact NZ-OE1 3.47Å; K38-E87 IonicContact NZ-OE2 2.75Å; K38-E87 PolarHBondContact NZ-OE2 3Å; E87-N109 VanDerWaalsContact CA-OD1 3.27Å; E87-N109 WeakPolarHBondContact CA-OD1 3.27Å; E87-N109 WeakPolarHBondContact CB-OD1 3.29Å; E87-N111 PolarHBondContact O-ND2 2.88Å; E87-N111 VanDerWaalsContact O-ND2 3.09Å
88D98.4Very high96.5Very high23 Ų2345.2 Ų45.212%0.12326%0.264CS..  trans-76.3143.7171-63.5-48.8000111.2F90 P108 N109 N111D88-F90 HydrophobicContact CB-CD1 3.91Å; D88-F90 HydrophobicContact CB-CD2 4.25Å; D88-F90 HydrophobicContact CB-CE1 3.43Å; D88-F90 VanDerWaalsContact CB-CE1 3.43Å; D88-F90 HydrophobicContact CB-CE2 3.82Å; D88-F90 HydrophobicContact CB-CG 4.29Å; D88-F90 HydrophobicContact CB-CZ 3.38Å; D88-F90 VanDerWaalsContact OD2-CZ 3.31Å; D88-F90 WeakPolarHBondContact OD2-CZ 3.3Å; D88-P108 WeakPolarHBondContact OD2-CA 3.26Å; D88-N109 PolarHBondContact N-OD1 2.93Å; D88-N109 PolarHBondContact OD2-N 3.13Å; D88-N111 PolarHBondContact OD1-ND2 2.97Å
89E98.1Very high96.7Very high31 Ų3143.9 Ų43.915%0.14525%0.25CC..  trans-118.456.7176.5-60.517511600109.9A36 P37 K38 T39 T158A36-E89 VanDerWaalsContact CA-OE2 3.23Å; A36-E89 WeakPolarHBondContact CA-OE2 3.48Å; A36-E89 HydrophobicContact CB-CB 3.97Å; A36-E89 WeakPolarHBondContact CB-OE2 3.47Å; P37-E89 WeakPolarHBondContact CD-OE1 3.41Å; P37-E89 VanDerWaalsContact CG-OE1 3.29Å; P37-E89 WeakPolarHBondContact CG-OE1 3.39Å; K38-E89 WeakPolarHBondContact CB-OE1 3.39Å; K38-E89 PolarHBondContact N-OE1 2.79Å; K38-E89 PolarHBondContact N-OE2 3.19Å; T39-E89 VanDerWaalsContact CB-OE2 3.27Å; T39-E89 WeakPolarHBondContact CB-OE2 3.3Å; T39-E89 PolarHBondContact N-OE2 3.34Å; T39-E89 PolarHBondContact OG1-OE2 2.91Å; E89-T158 HydrophobicContact CB-CG2 3.77Å; E89-T158 PolarHBondContact N-OG1 2.78Å
90F95.8Very high96.9Very high80 Ų8037.5 Ų37.535%0.35122%0.22SC..  trans-61.3140.8-179.9-54.9-34.8000112D88 Q155 K156D88-F90 HydrophobicContact CB-CD1 3.91Å; D88-F90 HydrophobicContact CB-CD2 4.25Å; D88-F90 HydrophobicContact CB-CE1 3.43Å; D88-F90 VanDerWaalsContact CB-CE1 3.43Å; D88-F90 HydrophobicContact CB-CE2 3.82Å; D88-F90 HydrophobicContact CB-CG 4.29Å; D88-F90 HydrophobicContact CB-CZ 3.38Å; D88-F90 VanDerWaalsContact OD2-CZ 3.31Å; D88-F90 WeakPolarHBondContact OD2-CZ 3.3Å; F90-Q155 WeakPolarHBondContact CD2-O 3.39Å; F90-Q155 VanDerWaalsContact CE2-O 3.24Å; F90-Q155 WeakPolarHBondContact CE2-O 3.4Å; F90-K156 WeakPolarHBondContact CE1-O 3.33Å
91S93.5Very high96.9Very high19 Ų1937.2 Ų37.213%0.13322%0.218CC..  trans-138.4137.4-171.6176.80000112I35 N93 A94 Q155I35-S91 WeakPolarHBondContact CG2-OG 3.36Å; S91-N93 PolarHBondContact O-N 2.98Å; S91-N93 PolarHBondContact OG-N 2.75Å; S91-A94 VanDerWaalsContact O-O 3.06Å; S91-Q155 PolarHBondContact O-OE1 3.24Å
92L92.8Very high97Very high124 Ų12434.6 Ų34.665%0.64921%0.205SC*.THydrogen-bonded Turntrans-79.46.3170.7-58.5179.9000113.1F95L92-F95 VanDerWaalsContact O-CE2 3.28Å; L92-F95 WeakPolarHBondContact O-CE2 3.42Å; L92-F95 WeakPolarHBondContact O-CZ 3.32Å
93N95.2Very high97Very high63 Ų6330.5 Ų30.534%0.33719%0.189SC..THydrogen-bonded Turntrans-115.2-6.5178.5-62.6-37.9000112.8P5 I35 S91P5-N93 WeakPolarHBondContact CD-O 3.47Å; I35-N93 HydrophobicContact CD1-CB 4.12Å; S91-N93 PolarHBondContact O-N 2.98Å; S91-N93 PolarHBondContact OG-N 2.75Å
94A96.9Very high97.2Very high5 Ų527.9 Ų27.94%0.04116%0.16CC..  trans-137.2130.9177.500000110.9Q6 F32 I35 S91 V159Q6-A94 VanDerWaalsContact OE1-CA 3.27Å; F32-A94 HydrophobicContact CD2-CB 4.49Å; I35-A94 HydrophobicContact CD1-CB 4.07Å; I35-A94 HydrophobicContact CG2-CB 4Å; S91-A94 VanDerWaalsContact O-O 3.06Å; A94-V159 HydrophobicContact CB-CB 3.93Å; A94-V159 HydrophobicContact CB-CG1 3.92Å
95F98.3Very high97.4Very high5 Ų528 Ų282%0.02215%0.153CC..  trans-134.7157.9-166.9-59.8-92.8000109.9Y4 Q6 L92 L97 W136 P137 I140 Y144 D154Y4-F95 AromaticContact CD1-CE2 3.95Å; Y4-F95 HydrophobicContact CD1-CE2 3.95Å; Y4-F95 AromaticContact CE1-CE2 3.84Å; Y4-F95 HydrophobicContact CE1-CE2 3.84Å; Q6-F95 PolarHBondContact NE2-O 2.84Å; Q6-F95 PolarHBondContact OE1-O 2.82Å; Q6-F95 VanDerWaalsContact OE1-O 3.12Å; L92-F95 VanDerWaalsContact O-CE2 3.28Å; L92-F95 WeakPolarHBondContact O-CE2 3.42Å; L92-F95 WeakPolarHBondContact O-CZ 3.32Å; F95-L97 HydrophobicContact CB-CG 4.42Å; F95-L97 PolarHBondContact O-N 2.8Å; F95-W136 AromaticContact CD1-CD1 3.75Å; F95-W136 AromaticContact CD1-NE1 3.57Å; F95-W136 AromaticContact CE1-CD1 3.66Å; F95-W136 HydrophobicContact CE1-CG 4.45Å; F95-W136 AromaticContact CE1-NE1 3.68Å; F95-P137 HydrophobicContact CZ-CG 4.04Å; F95-I140 HydrophobicContact CB-CG2 3.99Å; F95-I140 HydrophobicContact CD1-CG2 3.83Å; F95-I140 HydrophobicContact CD2-CB 4.33Å; F95-I140 HydrophobicContact CD2-CD1 3.55Å; F95-I140 HydrophobicContact CD2-CG1 3.66Å; F95-I140 HydrophobicContact CD2-CG2 3.77Å; F95-I140 HydrophobicContact CE1-CG2 4.21Å; F95-I140 HydrophobicContact CE2-CB 4.38Å; F95-I140 HydrophobicContact CE2-CD1 3.86Å; F95-I140 HydrophobicContact CE2-CG1 3.54Å; F95-I140 HydrophobicContact CE2-CG2 4.18Å; F95-I140 HydrophobicContact CG-CD1 4.38Å; F95-I140 HydrophobicContact CG-CG1 4.38Å; F95-I140 HydrophobicContact CG-CG2 3.58Å; F95-I140 HydrophobicContact CZ-CG1 4.14Å; F95-I140 HydrophobicContact CZ-CG2 4.37Å; F95-Y144 HydrophobicContact CB-CE2 4.38Å; F95-D154 WeakPolarHBondContact CD1-OD2 3.14Å
96N98.4Very high97.2Very high0 Ų030.5 Ų30.50%017%0.166CC..  trans-80.853.5-177.6-66.2-86.2000111.4S102 V118 Y144 G149 T150 L153 D154 V159N96-S102 WeakPolarHBondContact OD1-CB 3.33Å; N96-S102 PolarHBondContact OD1-OG 3.11Å; N96-V118 HydrophobicContact CB-CG2 3.97Å; N96-Y144 PolarHBondContact N-OH 3.13Å; N96-Y144 VanDerWaalsContact N-OH 3.12Å; N96-Y144 WeakPolarHBondContact O-CE1 3.25Å; N96-G149 CarbonylContact O-C 3.58Å; N96-G149 VanDerWaalsContact O-CA 3.22Å; N96-G149 WeakPolarHBondContact O-CA 3.47Å; N96-T150 WeakPolarHBondContact CB-OG1 3.48Å; N96-T150 PolarHBondContact O-N 3.29Å; N96-L153 HydrophobicContact CB-CB 4.34Å; N96-L153 PolarHBondContact ND2-O 3.41Å; N96-D154 WeakPolarHBondContact CB-OD1 3.32Å; N96-D154 PolarHBondContact N-OD1 3.21Å; N96-D154 WeakPolarHBondContact ND2-CA 3.02Å; N96-D154 PolarHBondContact ND2-N 2.97Å; N96-D154 PolarHBondContact ND2-OD1 2.95Å; N96-V159 WeakPolarHBondContact OD1-CG2 3.3Å
97L98.7Very high97Very high1 Ų131.4 Ų31.41%0.00518%0.176CC..BIsolated β-bridgetrans-61.3160.6169.9-63173.7000110.7Q6 L7 F95 G99 A100 V118 I140 A143 Y144Q6-L97 HydrophobicContact CB-CD1 3.93Å; L7-L97 HydrophobicContact CD2-CD1 3.93Å; F95-L97 HydrophobicContact CB-CG 4.42Å; F95-L97 PolarHBondContact O-N 2.8Å; L97-G99 PolarHBondContact O-N 3.05Å; L97-A100 WeakPolarHBondContact O-CB 3.29Å; L97-A100 PolarHBondContact O-N 3.35Å; L97-V118 VanDerWaalsContact O-CB 3.31Å; L97-V118 WeakPolarHBondContact O-CB 3.23Å; L97-V118 WeakPolarHBondContact O-CG1 3.41Å; L97-I140 HydrophobicContact CD1-CD1 4.43Å; L97-A143 HydrophobicContact CD1-CB 4.05Å; L97-A143 HydrophobicContact CD2-CB 3.73Å; L97-Y144 HydrophobicContact CD2-CD1 3.66Å; L97-Y144 HydrophobicContact CD2-CD2 4.05Å; L97-Y144 HydrophobicContact CD2-CE1 3.73Å; L97-Y144 HydrophobicContact CD2-CE2 4.14Å; L97-Y144 HydrophobicContact CD2-CG 3.81Å; L97-Y144 HydrophobicContact CG-CE1 4.46Å
98Y98.7Very high96.9Very high28 Ų2832.5 Ų32.511%0.1119%0.191CC..THydrogen-bonded Turntrans-47.5131167.3174.7-86.8000111.3A100 Q119 K121 K147 G148 Q162 E167 L170 E171Y98-A100 VanDerWaalsContact C-N 3.27Å; Y98-A100 PolarHBondContact O-N 3.08Å; Y98-Q119 VanDerWaalsContact CD2-O 3.23Å; Y98-Q119 WeakPolarHBondContact CD2-O 3.35Å; Y98-Q119 HydrophobicContact CE2-CG 4.17Å; Y98-Q119 VanDerWaalsContact CE2-O 3.29Å; Y98-Q119 WeakPolarHBondContact CE2-O 3.42Å; Y98-K121 HydrophobicContact CD2-CG 3.83Å; Y98-K121 HydrophobicContact CE2-CD 4.34Å; Y98-K121 HydrophobicContact CE2-CG 3.61Å; Y98-K147 WeakPolarHBondContact CB-O 3.29Å; Y98-G148 PolarHBondContact N-O 2.94Å; Y98-Q162 PolarHBondContact O-NE2 3.2Å; Y98-E167 HydrophobicContact CE1-CG 4.02Å; Y98-L170 HydrophobicContact CE1-CD2 4.39Å; Y98-L170 HydrophobicContact CE2-CD2 4.34Å; Y98-E171 WeakPolarHBondContact CE2-OE1 3.43Å; Y98-E171 PolarHBondContact OH-OE1 3.13Å
99G98.7Very high96.8Very high0 Ų035.4 Ų35.40%021%0.207CC..THydrogen-bonded Turntrans77.54-178.100000115.4L97 V118 I163L97-G99 PolarHBondContact O-N 3.05Å; G99-V118 WeakPolarHBondContact CA-O 3.38Å; G99-V118 PolarHBondContact N-O 2.65Å; G99-I163 VanDerWaalsContact CA-CG2 3.45Å; G99-I163 PolarHBondContact O-N 3Å
100A98.8Very high96.7Very high0 Ų036.5 Ų36.50%022%0.216CC..EExtended strand (participates in β ladder)trans-64.9135.9173.100000110.6L97 Y98 I117 V118 V159L97-A100 WeakPolarHBondContact O-CB 3.29Å; L97-A100 PolarHBondContact O-N 3.35Å; Y98-A100 VanDerWaalsContact C-N 3.27Å; Y98-A100 PolarHBondContact O-N 3.08Å; A100-I117 WeakPolarHBondContact O-CA 3.3Å; A100-V118 HydrophobicContact CB-CB 4.39Å; A100-V118 HydrophobicContact CB-CG2 4.03Å; A100-V118 PolarHBondContact O-N 3.05Å; A100-V159 HydrophobicContact CB-CG1 4.1Å
101L98.8Very high96.8Very high0 Ų032.7 Ų32.70%020%0.199CC..EExtended strand (participates in β ladder)trans-96.9117.5171.7-172.168.1000108.4F29 L31 F43 F115 I117 F160 G161F29-L101 HydrophobicContact CD1-CB 4.13Å; F29-L101 HydrophobicContact CD1-CD2 4.38Å; F29-L101 HydrophobicContact CE1-CB 4.45Å; F29-L101 HydrophobicContact CE1-CD1 4.48Å; F29-L101 HydrophobicContact CG-CD2 4.44Å; L31-L101 HydrophobicContact CD2-CD2 3.77Å; F43-L101 HydrophobicContact CE1-CD2 4.48Å; F43-L101 HydrophobicContact CE2-CD2 4.24Å; F43-L101 HydrophobicContact CZ-CD2 4.1Å; L101-F115 HydrophobicContact CD1-CB 4.5Å; L101-F115 HydrophobicContact CD1-CD2 3.49Å; L101-F115 VanDerWaalsContact CD1-CD2 3.49Å; L101-F115 HydrophobicContact CD1-CE2 3.99Å; L101-F115 HydrophobicContact CD1-CG 4.2Å; L101-I117 HydrophobicContact CD1-CD1 4.46Å; L101-I117 HydrophobicContact CD1-CG1 3.6Å; L101-F160 HydrophobicContact CB-CZ 4.5Å; L101-F160 HydrophobicContact CD1-CZ 4.24Å; L101-F160 HydrophobicContact CD2-CD2 4.11Å; L101-F160 HydrophobicContact CD2-CE1 4.39Å; L101-F160 HydrophobicContact CD2-CE2 3.31Å; L101-F160 HydrophobicContact CD2-CZ 3.5Å; L101-F160 HydrophobicContact CG-CD2 4.46Å; L101-F160 HydrophobicContact CG-CE1 3.87Å; L101-F160 HydrophobicContact CG-CE2 3.73Å; L101-F160 HydrophobicContact CG-CZ 3.41Å; L101-F160 VanDerWaalsContact CG-CZ 3.41Å; L101-F160 WeakPolarHBondContact O-CD1 3.45Å; L101-F160 PolarHBondContact O-N 2.95Å; L101-G161 PolarHBondContact N-O 2.92Å; L101-G161 PolarHBondContact O-N 2.55Å
102S98.8Very high97Very high0 Ų032.6 Ų32.60%020%0.201CC..EExtended strand (participates in β ladder)trans-139.1148-166.6-163.50000111.9N96 F115 F116 H157 T158N96-S102 WeakPolarHBondContact OD1-CB 3.33Å; N96-S102 PolarHBondContact OD1-OG 3.11Å; S102-F115 CarbonylContact O-C 3.56Å; S102-F115 VanDerWaalsContact O-CA 3.26Å; S102-F115 WeakPolarHBondContact O-CA 3.42Å; S102-F115 WeakPolarHBondContact O-CB 2.98Å; S102-F116 VanDerWaalsContact CB-CZ 3.44Å; S102-F116 PolarHBondContact N-O 3.47Å; S102-F116 PolarHBondContact O-N 2.92Å; S102-F116 WeakPolarHBondContact OG-CZ 3.38Å; S102-H157 VanDerWaalsContact OG-CB 3.31Å; S102-H157 WeakPolarHBondContact OG-CB 3.34Å; S102-T158 CarbonylContact C-O 3.55Å; S102-T158 VanDerWaalsContact CA-O 3.3Å; S102-T158 WeakPolarHBondContact CA-O 3.47Å; S102-T158 PolarHBondContact OG-O 3.38Å
103M98.5Very high97.3Very high0 Ų026.7 Ų26.70%017%0.17CC..EExtended strand (participates in β ladder)trans-76.1132.9-177.2-71.9-57.1-63.400112.4T39 F86 N111 G112 Q114 F115 F116 H157 T158 F160T39-M103 HydrophobicContact CG2-CG 3.29Å; T39-M103 HydrophobicContact CG2-SD 3.66Å; F86-M103 HydrophobicContact CE1-CE 4.48Å; F86-M103 HydrophobicContact CZ-CE 4.18Å; M103-N111 VanDerWaalsContact CB-OD1 3.31Å; M103-N111 WeakPolarHBondContact CB-OD1 3.31Å; M103-N111 HydrophobicContact CE-CB 4.15Å; M103-G112 VanDerWaalsContact CE-O 3.26Å; M103-G112 WeakPolarHBondContact CE-O 3.3Å; M103-Q114 WeakPolarHBondContact CE-O 3.13Å; M103-F115 HydrophobicContact SD-CB 4.4Å; M103-F116 WeakPolarHBondContact O-CE1 3.13Å; M103-H157 WeakPolarHBondContact O-CB 3.37Å; M103-H157 PolarHBondContact O-ND1 2.96Å; M103-T158 PolarHBondContact N-O 3.17Å; M103-F160 HydrophobicContact CG-CD1 3.94Å; M103-F160 HydrophobicContact CG-CE1 3.93Å; M103-F160 HydrophobicContact SD-CD1 4.12Å; M103-F160 HydrophobicContact SD-CE1 3.57Å; M103-F160 VanDerWaalsContact SD-CE1 3.57Å; M103-F160 HydrophobicContact SD-CZ 4.15Å
104A98Very high97.4Very high12 Ų1224.6 Ų24.610%0.09916%0.158CC..  trans-78.5142.4164.700000109.4Q114 F116A104-Q114 HydrophobicContact CB-CB 3.8Å; A104-Q114 PolarHBondContact N-O 2.92Å; A104-F116 HydrophobicContact CB-CD1 4.31Å
105N95.9Very high97.5Very high37 Ų3724.3 Ų24.320%0.19816%0.156CC..  trans-144.3162.9177.365.244000110.3G107 K156N105-G107 PolarHBondContact OD1-N 3.01Å; N105-K156 PolarHBondContact ND2-O 2.86Å
106S93.1Very high97.5Very high122 Ų12224.5 Ų24.585%0.85316%0.156SC*.SBendtrans-102.120174.6-62.90000112T110S106-T110 WeakPolarHBondContact CA-OG1 3.27Å; S106-T110 PolarHBondContact N-OG1 3.3Å
107G93.6Very high97.6Very high23 Ų2324.5 Ų24.524%0.23716%0.156CC..SBendtrans132.4177.4-170.200000112.3N105 N109 T110N105-G107 PolarHBondContact OD1-N 3.01Å; G107-N109 PolarHBondContact O-N 2.67Å; G107-T110 PolarHBondContact N-OG1 2.85Å; G107-T110 PolarHBondContact O-N 3.37Å; G107-T110 PolarHBondContact O-OG1 2.89Å
108P95.6Very high97.6Very high109 Ų10924.4 Ų24.471%0.70816%0.156SC*.THydrogen-bonded Turntrans-56.2133.4-175.6-25.634.5000112.7D88 T110D88-P108 WeakPolarHBondContact OD2-CA 3.26Å; P108-T110 VanDerWaalsContact C-N 3.31Å; P108-T110 PolarHBondContact O-N 2.77Å
109N96.4Very high97.6Very high84 Ų8423.1 Ų23.145%0.44915%0.151SC..THydrogen-bonded Turntrans57.937.8176.6-50.7-61.1000114F86 E87 D88 G107F86-N109 CarbonylContact O-C 3.5Å; F86-N109 VanDerWaalsContact O-C 3.23Å; E87-N109 VanDerWaalsContact CA-OD1 3.27Å; E87-N109 WeakPolarHBondContact CA-OD1 3.27Å; E87-N109 WeakPolarHBondContact CB-OD1 3.29Å; D88-N109 PolarHBondContact N-OD1 2.93Å; D88-N109 PolarHBondContact OD2-N 3.13Å; G107-N109 PolarHBondContact O-N 2.67Å
110T96.9Very high97.6Very high55 Ų5524.6 Ų24.634%0.33716%0.158SC..  trans-116.331177.462.50000112.9S106 G107 P108S106-T110 WeakPolarHBondContact CA-OG1 3.27Å; S106-T110 PolarHBondContact N-OG1 3.3Å; G107-T110 PolarHBondContact N-OG1 2.85Å; G107-T110 PolarHBondContact O-N 3.37Å; G107-T110 PolarHBondContact O-OG1 2.89Å; P108-T110 VanDerWaalsContact C-N 3.31Å; P108-T110 PolarHBondContact O-N 2.77Å
111N98Very high97.5Very high0 Ų028.8 Ų28.80%018%0.176CC..BIsolated β-bridgetrans-69.3134.1179.6-61-59.3000110.6A85 F86 E87 D88 M103A85-N111 VanDerWaalsContact CA-O 3.32Å; A85-N111 WeakPolarHBondContact CA-O 3.17Å; F86-N111 HydrophobicContact CD1-CB 3.81Å; F86-N111 WeakPolarHBondContact CD1-O 3.41Å; F86-N111 HydrophobicContact CD2-CB 4.01Å; F86-N111 HydrophobicContact CE1-CB 3.49Å; F86-N111 VanDerWaalsContact CE1-CB 3.49Å; F86-N111 WeakPolarHBondContact CE1-O 3.48Å; F86-N111 HydrophobicContact CE2-CB 3.69Å; F86-N111 HydrophobicContact CG-CB 4.07Å; F86-N111 HydrophobicContact CZ-CB 3.43Å; F86-N111 VanDerWaalsContact CZ-CB 3.43Å; F86-N111 PolarHBondContact N-O 2.78Å; F86-N111 PolarHBondContact O-N 2.86Å; F86-N111 PolarHBondContact O-ND2 3.27Å; E87-N111 PolarHBondContact O-ND2 2.88Å; E87-N111 VanDerWaalsContact O-ND2 3.09Å; D88-N111 PolarHBondContact OD1-ND2 2.97Å; M103-N111 VanDerWaalsContact CB-OD1 3.31Å; M103-N111 WeakPolarHBondContact CB-OD1 3.31Å; M103-N111 HydrophobicContact CE-CB 4.15Å
112G97.3Very high97.4Very high16 Ų1636.4 Ų36.417%0.16521%0.212CC..  trans-121.9-125.2175.600000110.5N42 F86 M103N42-G112 PolarHBondContact ND2-O 2.97Å; F86-G112 WeakPolarHBondContact CE1-O 3.48Å; M103-G112 VanDerWaalsContact CE-O 3.26Å; M103-G112 WeakPolarHBondContact CE-O 3.3Å
113S98.1Very high97.4Very high0 Ų037 Ų370%022%0.216CC..SBendtrans-101.5-10.4172.458.60000113.7Y52 G69 G78 E79Y52-S113 WeakPolarHBondContact CE1-O 3.47Å; Y52-S113 PolarHBondContact OH-O 3.43Å; G69-S113 WeakPolarHBondContact CA-O 3.35Å; G69-S113 CarbonylContact O-C 3.23Å; G69-S113 WeakPolarHBondContact O-CB 3.14Å; G69-S113 PolarHBondContact O-OG 2.93Å; G78-S113 WeakPolarHBondContact CA-OG 3.47Å; E79-S113 PolarHBondContact N-OG 3.21Å; E79-S113 WeakPolarHBondContact O-CB 3.32Å
114Q98.6Very high97.2Very high19 Ų1939.8 Ų39.89%0.08923%0.234CC..  trans-75.5136.5-176-68.1-167.949.200112.4H58 G68 D70 G75 G77 M103 A104H58-Q114 PolarHBondContact CE1-OE1 3.43Å; H58-Q114 PolarHBondContact NE2-OE1 3.06Å; G68-Q114 WeakPolarHBondContact O-CA 3.34Å; D70-Q114 HydrophobicContact CB-CG 3.86Å; G75-Q114 VanDerWaalsContact C-NE2 3.26Å; G75-Q114 PolarHBondContact O-NE2 3.44Å; G77-Q114 PolarHBondContact O-NE2 3.39Å; M103-Q114 WeakPolarHBondContact CE-O 3.13Å; A104-Q114 HydrophobicContact CB-CB 3.8Å; A104-Q114 PolarHBondContact N-O 2.92Å
115F98.8Very high97Very high0 Ų045.9 Ų45.90%026%0.26CS..EExtended strand (participates in β ladder)trans-137.2163.3177.362.3-93.8000109.9M20 F43 Y52 F57 Q67 G68 L101 S102 M103 F160 I190M20-F115 HydrophobicContact CE-CE2 3.76Å; M20-F115 HydrophobicContact CE-CZ 3.62Å; F43-F115 HydrophobicContact CD2-CD1 4.09Å; F43-F115 HydrophobicContact CD2-CE1 4.36Å; F43-F115 AromaticContact CE2-CD1 3.71Å; F43-F115 HydrophobicContact CE2-CD1 3.71Å; F43-F115 AromaticContact CE2-CE1 3.63Å; F43-F115 HydrophobicContact CE2-CE1 3.63Å; F43-F115 HydrophobicContact CE2-CG 4.21Å; F43-F115 HydrophobicContact CE2-CZ 4.07Å; Y52-F115 HydrophobicContact CD1-CE1 4.15Å; Y52-F115 HydrophobicContact CE1-CD1 4.25Å; Y52-F115 AromaticContact CE1-CE1 3.86Å; Y52-F115 HydrophobicContact CE1-CE1 3.86Å; F57-F115 HydrophobicContact CE1-CE2 4.04Å; F57-F115 HydrophobicContact CZ-CE2 4.39Å; Q67-F115 WeakPolarHBondContact CA-O 3.12Å; G68-F115 PolarHBondContact N-O 2.86Å; G68-F115 PolarHBondContact O-N 2.9Å; G68-F115 VanDerWaalsContact O-N 3.13Å; L101-F115 HydrophobicContact CD1-CB 4.5Å; L101-F115 HydrophobicContact CD1-CD2 3.49Å; L101-F115 VanDerWaalsContact CD1-CD2 3.49Å; L101-F115 HydrophobicContact CD1-CE2 3.99Å; L101-F115 HydrophobicContact CD1-CG 4.2Å; S102-F115 CarbonylContact O-C 3.56Å; S102-F115 VanDerWaalsContact O-CA 3.26Å; S102-F115 WeakPolarHBondContact O-CA 3.42Å; S102-F115 WeakPolarHBondContact O-CB 2.98Å; M103-F115 HydrophobicContact SD-CB 4.4Å; F115-F160 HydrophobicContact CB-CE1 4.13Å; F115-F160 HydrophobicContact CB-CZ 4.1Å; F115-I190 HydrophobicContact CZ-CD1 3.84Å
116F98.8Very high97Very high8 Ų849.1 Ų49.14%0.03528%0.278CS..EExtended strand (participates in β ladder)trans-131153.9168.663.6-91.3000111.4M65 I66 Q67 S102 M103 A104 V118 L153 H157M65-F116 HydrophobicContact CB-CB 4.23Å; M65-F116 HydrophobicContact CB-CD2 3.97Å; M65-F116 HydrophobicContact CB-CG 4.42Å; M65-F116 HydrophobicContact CG-CB 4.36Å; M65-F116 HydrophobicContact CG-CD2 4.39Å; M65-F116 HydrophobicContact SD-CB 4Å; I66-F116 CarbonylContact O-C 3.42Å; I66-F116 WeakPolarHBondContact O-CA 3.4Å; I66-F116 WeakPolarHBondContact O-CB 3.5Å; Q67-F116 HydrophobicContact CB-CB 4.08Å; Q67-F116 HydrophobicContact CG-CB 4.45Å; S102-F116 VanDerWaalsContact CB-CZ 3.44Å; S102-F116 PolarHBondContact N-O 3.47Å; S102-F116 PolarHBondContact O-N 2.92Å; S102-F116 WeakPolarHBondContact OG-CZ 3.38Å; M103-F116 WeakPolarHBondContact O-CE1 3.13Å; A104-F116 HydrophobicContact CB-CD1 4.31Å; F116-V118 HydrophobicContact CD2-CG2 4.06Å; F116-V118 HydrophobicContact CE2-CG2 3.7Å; F116-L153 HydrophobicContact CE2-CD1 3.85Å; F116-L153 HydrophobicContact CZ-CD1 3.72Å; F116-H157 HydrophobicContact CE1-CB 4Å; F116-H157 AromaticContact CE1-CG 3.73Å; F116-H157 AromaticContact CE1-ND1 3.62Å; F116-H157 HydrophobicContact CZ-CB 3.86Å; F116-H157 AromaticContact CZ-CG 3.83Å
117I98.9Very high97.1Very high0 Ų045.6 Ų45.60%025%0.248CC..EExtended strand (participates in β ladder)trans-106.3123.1169.2-57.2154.3000107M27 F29 F57 M65 I66 A100 L101 Q119 L170M27-I117 HydrophobicContact CE-CD1 3.8Å; M27-I117 HydrophobicContact SD-CD1 4.12Å; F29-I117 HydrophobicContact CE1-CD1 4.11Å; F29-I117 HydrophobicContact CE1-CG1 4.01Å; F29-I117 HydrophobicContact CE1-CG2 4.2Å; F29-I117 HydrophobicContact CE2-CD1 4.44Å; F29-I117 HydrophobicContact CZ-CD1 3.53Å; F29-I117 HydrophobicContact CZ-CG1 3.95Å; F57-I117 HydrophobicContact CE1-CD1 4.02Å; F57-I117 HydrophobicContact CZ-CD1 3.94Å; M65-I117 CarbonylContact C-O 3.57Å; M65-I117 WeakPolarHBondContact CA-O 3.28Å; M65-I117 WeakPolarHBondContact CB-O 3.41Å; I66-I117 HydrophobicContact CD1-CB 4.37Å; I66-I117 HydrophobicContact CD1-CD1 3.82Å; I66-I117 HydrophobicContact CG1-CB 3.79Å; I66-I117 HydrophobicContact CG1-CD1 4.02Å; I66-I117 HydrophobicContact CG1-CG1 4.37Å; I66-I117 PolarHBondContact N-O 2.72Å; I66-I117 PolarHBondContact O-N 2.87Å; A100-I117 WeakPolarHBondContact O-CA 3.3Å; L101-I117 HydrophobicContact CD1-CD1 4.46Å; L101-I117 HydrophobicContact CD1-CG1 3.6Å; I117-Q119 PolarHBondContact O-N 3.22Å; I117-L170 HydrophobicContact CB-CD1 4.2Å; I117-L170 HydrophobicContact CG2-CD1 3.71Å; I117-L170 HydrophobicContact CG2-CD2 3.79Å; I117-L170 HydrophobicContact CG2-CG 4.42Å
118V98.9Very high97.2Very high0 Ų045.2 Ų45.20%024%0.241CC..EExtended strand (participates in β ladder)trans-68.1129.8177.1179.20000109.2N96 L97 G99 A100 F116 T150N96-V118 HydrophobicContact CB-CG2 3.97Å; L97-V118 VanDerWaalsContact O-CB 3.31Å; L97-V118 WeakPolarHBondContact O-CB 3.23Å; L97-V118 WeakPolarHBondContact O-CG1 3.41Å; G99-V118 WeakPolarHBondContact CA-O 3.38Å; G99-V118 PolarHBondContact N-O 2.65Å; A100-V118 HydrophobicContact CB-CB 4.39Å; A100-V118 HydrophobicContact CB-CG2 4.03Å; A100-V118 PolarHBondContact O-N 3.05Å; F116-V118 HydrophobicContact CD2-CG2 4.06Å; F116-V118 HydrophobicContact CE2-CG2 3.7Å; V118-T150 HydrophobicContact CG1-CG2 3.95Å
119Q98.7Very high97.2Very high0 Ų042.9 Ų42.90%023%0.227CC..  trans-123.2-10.5179.1-171.5-87.4-25.200113.4F64 Y98 I117 K121 L170 E171 A174F64-Q119 PolarHBondContact O-N 3.06Å; Y98-Q119 VanDerWaalsContact CD2-O 3.23Å; Y98-Q119 WeakPolarHBondContact CD2-O 3.35Å; Y98-Q119 HydrophobicContact CE2-CG 4.17Å; Y98-Q119 VanDerWaalsContact CE2-O 3.29Å; Y98-Q119 WeakPolarHBondContact CE2-O 3.42Å; I117-Q119 PolarHBondContact O-N 3.22Å; Q119-K121 PolarHBondContact O-N 2.96Å; Q119-L170 HydrophobicContact CB-CD1 4.24Å; Q119-L170 HydrophobicContact CB-CG 4.39Å; Q119-L170 HydrophobicContact CG-CD1 4.28Å; Q119-L170 HydrophobicContact CG-CD2 4.42Å; Q119-L170 HydrophobicContact CG-CG 4.03Å; Q119-E171 VanDerWaalsContact NE2-CD 3.35Å; Q119-E171 PolarHBondContact NE2-OE1 2.86Å; Q119-E171 PolarHBondContact NE2-OE2 3.07Å; Q119-E171 VanDerWaalsContact NE2-OE2 3.08Å; Q119-A174 HydrophobicContact CB-CB 4.35Å; Q119-A174 HydrophobicContact CG-CB 3.57Å
120M98.6Very high97.2Very high31 Ų3144.8 Ų44.815%0.15323%0.233CC..  trans-53.7118.7177.5-169.9-176.2-154.800112D63 F64 E122 G148 G149 T150 W152D63-M120 WeakPolarHBondContact O-CB 3.34Å; D63-M120 VanDerWaalsContact O-CG 3.28Å; D63-M120 WeakPolarHBondContact O-CG 3.34Å; F64-M120 PolarHBondContact O-N 3.47Å; M120-E122 WeakPolarHBondContact CE-O 3.14Å; M120-G148 CarbonylContact O-C 3.46Å; M120-G148 VanDerWaalsContact O-C 3.3Å; M120-G148 WeakPolarHBondContact O-CA 3.22Å; M120-G149 PolarHBondContact O-N 2.87Å; M120-T150 HydrophobicContact CB-CG2 4.03Å; M120-T150 HydrophobicContact SD-CG2 4.41Å; M120-W152 HydrophobicContact CE-CH2 3.99Å; M120-W152 HydrophobicContact CE-CZ3 4.41Å; M120-W152 HydrophobicContact SD-CH2 3.39Å; M120-W152 WeakPolarHBondContact SD-CH2 3.31Å; M120-W152 HydrophobicContact SD-CZ2 4.5Å; M120-W152 HydrophobicContact SD-CZ3 3.84Å
121K97.5Very high97.2Very high88 Ų8842.9 Ų42.938%0.38322%0.221SC..  trans-90.8-16.2-175.3-71.2179.8-64.5-158.10114.8Y98 Q119 K147 G148 E171Y98-K121 HydrophobicContact CD2-CG 3.83Å; Y98-K121 HydrophobicContact CE2-CD 4.34Å; Y98-K121 HydrophobicContact CE2-CG 3.61Å; Q119-K121 PolarHBondContact O-N 2.96Å; K121-K147 CarbonylContact O-C 3.3Å; K121-G148 VanDerWaalsContact C-CA 3.48Å; K121-G148 WeakPolarHBondContact O-CA 3.44Å; K121-G148 PolarHBondContact O-N 2.88Å; K121-E171 IonicContact NZ-OE2 2.83Å; K121-E171 PolarHBondContact NZ-OE2 3.13Å
122E97.5Very high97Very high161 Ų16144.9 Ų44.975%0.75224%0.237SC*.  trans-134.7123.1-176.7-66.3-174-175.700110.7M120M120-E122 WeakPolarHBondContact CE-O 3.14Å
123V97.1Very high96.9Very high13 Ų1351 Ų518%0.07927%0.267CS..  trans-97.1128.3170.1176.70000108.9Q125 M127 L128 Y144 G149 P151V123-Q125 PolarHBondContact O-N 2.94Å; V123-M127 HydrophobicContact CG1-CB 3.9Å; V123-M127 HydrophobicContact CG1-CG 3.93Å; V123-M127 HydrophobicContact CG1-SD 3.8Å; V123-L128 HydrophobicContact CB-CD2 3.91Å; V123-L128 HydrophobicContact CB-CG 4.33Å; V123-L128 HydrophobicContact CG1-CD2 3.65Å; V123-L128 HydrophobicContact CG1-CG 3.98Å; V123-Y144 HydrophobicContact CG2-CD1 3.98Å; V123-Y144 HydrophobicContact CG2-CG 4.48Å; V123-G149 VanDerWaalsContact CG2-O 3.29Å; V123-G149 WeakPolarHBondContact CG2-O 3.43Å; V123-P151 HydrophobicContact CG1-CG 4.17Å; V123-P151 HydrophobicContact CG2-CG 4.46Å
124P95.5Very high96.7Very high58 Ų5853.4 Ų53.438%0.37729%0.291SS..  trans-56.2138.7178.5-2836.1000113.3N126 M127 L128P124-N126 VanDerWaalsContact C-N 3.26Å; P124-N126 WeakPolarHBondContact CB-OD1 3.08Å; P124-N126 PolarHBondContact O-N 2.91Å; P124-N126 VanDerWaalsContact O-N 3.16Å; P124-M127 HydrophobicContact CB-CB 4.45Å; P124-M127 WeakPolarHBondContact O-CA 3.34Å; P124-M127 VanDerWaalsContact O-CB 3.25Å; P124-M127 WeakPolarHBondContact O-CB 3.24Å; P124-M127 PolarHBondContact O-N 2.79Å; P124-L128 PolarHBondContact O-N 3.09Å; P124-L128 VanDerWaalsContact O-N 3.13Å
125Q94.5Very high96.3Very high139 Ų13955.4 Ų55.465%0.6532%0.317SS*.Hα-helixtrans-56.7-36.8-175.2-170.96421.100113.8V123 M127 L128 S129V123-Q125 PolarHBondContact O-N 2.94Å; Q125-M127 PolarHBondContact O-N 2.81Å; Q125-L128 PolarHBondContact O-N 2.78Å; Q125-S129 PolarHBondContact O-N 3.09Å; Q125-S129 PolarHBondContact O-OG 3.29Å
126N95.3Very high96.1Very high106 Ų10658.9 Ų58.957%0.56733%0.33SS*.Hα-helixtrans-63.9-32.117663.4-50000112.3P124 Q130P124-N126 VanDerWaalsContact C-N 3.26Å; P124-N126 WeakPolarHBondContact CB-OD1 3.08Å; P124-N126 PolarHBondContact O-N 2.91Å; P124-N126 VanDerWaalsContact O-N 3.16Å; N126-Q130 VanDerWaalsContact O-CG 3.29Å; N126-Q130 WeakPolarHBondContact O-CG 3.35Å; N126-Q130 PolarHBondContact O-N 3.04Å
127M95Very high96Very high48 Ų4860.1 Ų60.124%0.23634%0.339CS..Hα-helixtrans-72.6-41174.7-172175.4-75.300110.7V123 P124 Q125 S129 Q130 L131 P151 W152V123-M127 HydrophobicContact CG1-CB 3.9Å; V123-M127 HydrophobicContact CG1-CG 3.93Å; V123-M127 HydrophobicContact CG1-SD 3.8Å; P124-M127 HydrophobicContact CB-CB 4.45Å; P124-M127 WeakPolarHBondContact O-CA 3.34Å; P124-M127 VanDerWaalsContact O-CB 3.25Å; P124-M127 WeakPolarHBondContact O-CB 3.24Å; P124-M127 PolarHBondContact O-N 2.79Å; Q125-M127 PolarHBondContact O-N 2.81Å; M127-S129 VanDerWaalsContact C-N 3.33Å; M127-S129 PolarHBondContact O-N 2.83Å; M127-Q130 WeakPolarHBondContact O-CB 3.31Å; M127-Q130 PolarHBondContact O-N 3.25Å; M127-Q130 VanDerWaalsContact O-N 3.1Å; M127-L131 WeakPolarHBondContact O-CG 3.35Å; M127-L131 PolarHBondContact O-N 2.64Å; M127-P151 HydrophobicContact CG-CG 4.05Å; M127-P151 HydrophobicContact SD-CG 3.43Å; M127-P151 WeakPolarHBondContact SD-CG 3.46Å; M127-W152 HydrophobicContact CE-CE3 3.73Å; M127-W152 HydrophobicContact CE-CZ3 4Å; M127-W152 HydrophobicContact SD-CE3 3.62Å; M127-W152 HydrophobicContact SD-CZ3 3.8Å
128L96.2Very high95.8Very high15 Ų1565.1 Ų65.18%0.07936%0.362CS..Hα-helixtrans-58.3-43.7174.6-63.1177.1000112.3V123 P124 Q125 Q130 L131 A132V123-L128 HydrophobicContact CB-CD2 3.91Å; V123-L128 HydrophobicContact CB-CG 4.33Å; V123-L128 HydrophobicContact CG1-CD2 3.65Å; V123-L128 HydrophobicContact CG1-CG 3.98Å; P124-L128 PolarHBondContact O-N 3.09Å; P124-L128 VanDerWaalsContact O-N 3.13Å; Q125-L128 PolarHBondContact O-N 2.78Å; L128-Q130 VanDerWaalsContact C-N 3.34Å; L128-Q130 PolarHBondContact O-N 2.83Å; L128-L131 HydrophobicContact CD2-CD1 4.41Å; L128-L131 PolarHBondContact O-N 3.33Å; L128-A132 PolarHBondContact O-N 3.19Å; L128-A132 VanDerWaalsContact O-N 3.13Å
129S95.7Very high95.7Very high60 Ų6068 Ų6842%0.4238%0.381SS..Hα-helixtrans-61.1-42.3174-58.80000112.1Q125 M127 L131 A132 D133Q125-S129 PolarHBondContact O-N 3.09Å; Q125-S129 PolarHBondContact O-OG 3.29Å; M127-S129 VanDerWaalsContact C-N 3.33Å; M127-S129 PolarHBondContact O-N 2.83Å; S129-L131 VanDerWaalsContact C-N 3.3Å; S129-L131 PolarHBondContact O-N 3.39Å; S129-A132 PolarHBondContact O-N 3.09Å; S129-D133 PolarHBondContact O-N 2.64Å
130Q96.1Very high95.6Very high124 Ų12468 Ų6858%0.57938%0.381SS*.Hα-helixtrans-63.7-33.3176.1-73.5173.512.900113.1N126 M127 L128 G134N126-Q130 VanDerWaalsContact O-CG 3.29Å; N126-Q130 WeakPolarHBondContact O-CG 3.35Å; N126-Q130 PolarHBondContact O-N 3.04Å; M127-Q130 WeakPolarHBondContact O-CB 3.31Å; M127-Q130 PolarHBondContact O-N 3.25Å; M127-Q130 VanDerWaalsContact O-N 3.1Å; L128-Q130 VanDerWaalsContact C-N 3.34Å; L128-Q130 PolarHBondContact O-N 2.83Å; Q130-G134 WeakPolarHBondContact O-CA 3.08Å; Q130-G134 PolarHBondContact O-N 2.76Å
131L95.8Very high95.5Very high14 Ų1467 Ų677%0.07338%0.377CS..Hα-helixtrans-68.5-45.1176.4-66.6171.2000111.6M127 L128 S129 D133 G134 G135 W136 V141 Y144 P151M127-L131 WeakPolarHBondContact O-CG 3.35Å; M127-L131 PolarHBondContact O-N 2.64Å; L128-L131 HydrophobicContact CD2-CD1 4.41Å; L128-L131 PolarHBondContact O-N 3.33Å; S129-L131 VanDerWaalsContact C-N 3.3Å; S129-L131 PolarHBondContact O-N 3.39Å; L131-D133 VanDerWaalsContact C-N 3.34Å; L131-D133 PolarHBondContact O-N 3.36Å; L131-G134 CarbonylContact O-C 3.5Å; L131-G134 PolarHBondContact O-N 2.86Å; L131-G134 VanDerWaalsContact O-N 3.17Å; L131-G135 PolarHBondContact O-N 2.86Å; L131-W136 HydrophobicContact CB-CB 4.1Å; L131-W136 HydrophobicContact CB-CG 4.27Å; L131-W136 HydrophobicContact CD2-CD2 3.88Å; L131-W136 HydrophobicContact CD2-CE3 4.35Å; L131-W136 HydrophobicContact CD2-CG 4.03Å; L131-W136 WeakPolarHBondContact O-CB 3.43Å; L131-W136 PolarHBondContact O-N 3.09Å; L131-V141 HydrophobicContact CB-CG2 4.02Å; L131-Y144 HydrophobicContact CD1-CD2 3.81Å; L131-Y144 HydrophobicContact CD1-CE2 4.29Å; L131-Y144 HydrophobicContact CD1-CG 4.31Å; L131-P151 HydrophobicContact CD1-CB 3.61Å; L131-P151 HydrophobicContact CD1-CG 3.86Å; L131-P151 HydrophobicContact CD2-CB 3.73Å; L131-P151 HydrophobicContact CD2-CG 4.48Å; L131-P151 HydrophobicContact CG-CB 4.25Å
132A94Very high95.5Very high42 Ų4266.5 Ų66.535%0.34738%0.378SS..Hα-helixtrans-58.8-46.5175.700000111.2L128 S129 G134 G135 V141L128-A132 PolarHBondContact O-N 3.19Å; L128-A132 VanDerWaalsContact O-N 3.13Å; S129-A132 PolarHBondContact O-N 3.09Å; A132-G134 VanDerWaalsContact C-N 3.3Å; A132-G134 PolarHBondContact O-N 3.18Å; A132-G135 PolarHBondContact O-N 2.77Å; A132-V141 HydrophobicContact CB-CG1 4.42Å; A132-V141 HydrophobicContact CB-CG2 4.46Å
133D95Very high95.6Very high146 Ų14659 Ų5978%0.78134%0.344SS*.Hα-helixtrans-68.8-29.8176.8-68.8-19.1000112.5S129 L131 G135S129-D133 PolarHBondContact O-N 2.64Å; L131-D133 VanDerWaalsContact C-N 3.34Å; L131-D133 PolarHBondContact O-N 3.36Å; D133-G135 PolarHBondContact O-N 3.42Å
134G93.7Very high95.6Very high49 Ų4958.4 Ų58.451%0.50534%0.34SS..THydrogen-bonded Turntrans-76.8-4178.200000114.6Q130 L131 A132Q130-G134 WeakPolarHBondContact O-CA 3.08Å; Q130-G134 PolarHBondContact O-N 2.76Å; L131-G134 CarbonylContact O-C 3.5Å; L131-G134 PolarHBondContact O-N 2.86Å; L131-G134 VanDerWaalsContact O-N 3.17Å; A132-G134 VanDerWaalsContact C-N 3.3Å; A132-G134 PolarHBondContact O-N 3.18Å
135G91.8Very high95.7Very high62 Ų6257.8 Ų57.864%0.63934%0.344SS*.THydrogen-bonded Turntrans87.116.5177.300000114.8L131 A132 D133L131-G135 PolarHBondContact O-N 2.86Å; A132-G135 PolarHBondContact O-N 2.77Å; D133-G135 PolarHBondContact O-N 3.42Å
136W94.3Very high95.9Very high72 Ų7258.6 Ų58.627%0.27335%0.348SS..  trans-64.2142168.8-92.2-121.6000109.2F95 L131 Q138 V141 D154F95-W136 AromaticContact CD1-CD1 3.75Å; F95-W136 AromaticContact CD1-NE1 3.57Å; F95-W136 AromaticContact CE1-CD1 3.66Å; F95-W136 HydrophobicContact CE1-CG 4.45Å; F95-W136 AromaticContact CE1-NE1 3.68Å; L131-W136 HydrophobicContact CB-CB 4.1Å; L131-W136 HydrophobicContact CB-CG 4.27Å; L131-W136 HydrophobicContact CD2-CD2 3.88Å; L131-W136 HydrophobicContact CD2-CE3 4.35Å; L131-W136 HydrophobicContact CD2-CG 4.03Å; L131-W136 WeakPolarHBondContact O-CB 3.43Å; L131-W136 PolarHBondContact O-N 3.09Å; W136-Q138 PolarHBondContact O-N 3Å; W136-V141 HydrophobicContact CB-CG2 3.79Å; W136-D154 HydrophobicContact CZ2-CB 3.82Å; W136-D154 PolarHBondContact NE1-OD2 3.1Å
137P95.1Very high96Very high34 Ų3457.4 Ų57.422%0.22134%0.337CS..  trans-60.8136.5178.7-2232.6000111.8Y4 F95 P139 I140 V141Y4-P137 HydrophobicContact CE1-CB 4.28Å; Y4-P137 HydrophobicContact CE1-CG 4.03Å; Y4-P137 HydrophobicContact CE2-CB 4.23Å; Y4-P137 WeakPolarHBondContact OH-CB 3.28Å; Y4-P137 WeakPolarHBondContact OH-CG 3.29Å; F95-P137 HydrophobicContact CZ-CG 4.04Å; P137-P139 VanDerWaalsContact C-CD 3.45Å; P137-P139 VanDerWaalsContact C-N 3.34Å; P137-I140 HydrophobicContact CB-CB 4.46Å; P137-I140 HydrophobicContact CB-CG1 4.19Å; P137-I140 HydrophobicContact CG-CG1 4.36Å; P137-I140 WeakPolarHBondContact O-CA 3.24Å; P137-I140 WeakPolarHBondContact O-CB 3.07Å; P137-I140 PolarHBondContact O-N 3.23Å; P137-V141 PolarHBondContact O-N 2.87Å
138Q95.2Very high96.1Very high106 Ų10655.1 Ų55.150%0.49533%0.326SS..Hα-helixtrans-52-44.2-178.3-168.863.249.400113.8W136 I140 V141 D142W136-Q138 PolarHBondContact O-N 3Å; Q138-I140 PolarHBondContact O-N 2.85Å; Q138-I140 VanDerWaalsContact O-N 3.1Å; Q138-V141 PolarHBondContact O-N 3.11Å; Q138-V141 VanDerWaalsContact O-N 3.1Å; Q138-D142 PolarHBondContact NE2-OD1 2.94Å; Q138-D142 VanDerWaalsContact O-CG 3.22Å; Q138-D142 PolarHBondContact O-N 3.38Å
139P96.3Very high96.2Very high61 Ų6154.4 Ų54.440%0.39632%0.322SS..Hα-helixtrans-59.5-26.7177.4-2536.1000114.1Y4 L7 P137 A143Y4-P139 HydrophobicContact CD2-CB 4.15Å; Y4-P139 HydrophobicContact CE2-CB 4.15Å; Y4-P139 HydrophobicContact CE2-CG 4.11Å; L7-P139 HydrophobicContact CD1-CB 3.96Å; P137-P139 VanDerWaalsContact C-CD 3.45Å; P137-P139 VanDerWaalsContact C-N 3.34Å; P139-A143 WeakPolarHBondContact O-CB 3.23Å; P139-A143 PolarHBondContact O-N 2.74Å; P139-A143 VanDerWaalsContact O-N 3.12Å
140I97.2Very high96.4Very high0 Ų051.5 Ų51.50%030%0.302CS..Hα-helixtrans-83-39177.9-62.1-62.2000110.9Y4 L7 F95 L97 P137 Q138 D142 A143 Y144Y4-I140 HydrophobicContact CD1-CD1 3.63Å; Y4-I140 HydrophobicContact CD1-CG1 3.82Å; Y4-I140 HydrophobicContact CD2-CD1 4.29Å; Y4-I140 HydrophobicContact CD2-CG1 4.39Å; Y4-I140 HydrophobicContact CE1-CD1 4.23Å; Y4-I140 HydrophobicContact CE1-CG1 3.87Å; Y4-I140 HydrophobicContact CE2-CG1 4.44Å; Y4-I140 HydrophobicContact CG-CD1 3.69Å; Y4-I140 HydrophobicContact CG-CG1 4.11Å; L7-I140 HydrophobicContact CD1-CD1 4.39Å; F95-I140 HydrophobicContact CB-CG2 3.99Å; F95-I140 HydrophobicContact CD1-CG2 3.83Å; F95-I140 HydrophobicContact CD2-CB 4.33Å; F95-I140 HydrophobicContact CD2-CD1 3.55Å; F95-I140 HydrophobicContact CD2-CG1 3.66Å; F95-I140 HydrophobicContact CD2-CG2 3.77Å; F95-I140 HydrophobicContact CE1-CG2 4.21Å; F95-I140 HydrophobicContact CE2-CB 4.38Å; F95-I140 HydrophobicContact CE2-CD1 3.86Å; F95-I140 HydrophobicContact CE2-CG1 3.54Å; F95-I140 HydrophobicContact CE2-CG2 4.18Å; F95-I140 HydrophobicContact CG-CD1 4.38Å; F95-I140 HydrophobicContact CG-CG1 4.38Å; F95-I140 HydrophobicContact CG-CG2 3.58Å; F95-I140 HydrophobicContact CZ-CG1 4.14Å; F95-I140 HydrophobicContact CZ-CG2 4.37Å; L97-I140 HydrophobicContact CD1-CD1 4.43Å; P137-I140 HydrophobicContact CB-CB 4.46Å; P137-I140 HydrophobicContact CB-CG1 4.19Å; P137-I140 HydrophobicContact CG-CG1 4.36Å; P137-I140 WeakPolarHBondContact O-CA 3.24Å; P137-I140 WeakPolarHBondContact O-CB 3.07Å; P137-I140 PolarHBondContact O-N 3.23Å; Q138-I140 PolarHBondContact O-N 2.85Å; Q138-I140 VanDerWaalsContact O-N 3.1Å; I140-D142 VanDerWaalsContact C-N 3.3Å; I140-D142 PolarHBondContact O-N 3.01Å; I140-A143 PolarHBondContact O-N 3.12Å; I140-Y144 HydrophobicContact CG2-CD2 3.82Å; I140-Y144 HydrophobicContact CG2-CE2 3.6Å; I140-Y144 VanDerWaalsContact O-CD2 3.23Å; I140-Y144 WeakPolarHBondContact O-CD2 3.16Å; I140-Y144 PolarHBondContact O-N 2.86Å
141V97.7Very high96.4Very high10 Ų1045.9 Ų45.96%0.06128%0.277CS..Hα-helixtrans-59.6-44.9171.9179.90000110.4L131 A132 W136 P137 Q138 Y144 G145L131-V141 HydrophobicContact CB-CG2 4.02Å; A132-V141 HydrophobicContact CB-CG1 4.42Å; A132-V141 HydrophobicContact CB-CG2 4.46Å; W136-V141 HydrophobicContact CB-CG2 3.79Å; P137-V141 PolarHBondContact O-N 2.87Å; Q138-V141 PolarHBondContact O-N 3.11Å; Q138-V141 VanDerWaalsContact O-N 3.1Å; V141-Y144 PolarHBondContact O-N 2.99Å; V141-G145 PolarHBondContact O-N 3.32Å
142D97.3Very high96.4Very high77 Ų7749.7 Ų49.741%0.41229%0.29SS..Hα-helixtrans-61.8-45.8176.3-61.9-20.1000110.4Q138 I140 Y144 G145 E146Q138-D142 PolarHBondContact NE2-OD1 2.94Å; Q138-D142 VanDerWaalsContact O-CG 3.22Å; Q138-D142 PolarHBondContact O-N 3.38Å; I140-D142 VanDerWaalsContact C-N 3.3Å; I140-D142 PolarHBondContact O-N 3.01Å; D142-Y144 VanDerWaalsContact C-N 3.33Å; D142-Y144 PolarHBondContact O-N 2.9Å; D142-G145 PolarHBondContact O-N 3.26Å; D142-E146 WeakPolarHBondContact O-CG 3.28Å; D142-E146 PolarHBondContact O-N 2.95Å
143A98.1Very high96.6Very high4 Ų448.6 Ų48.63%0.03328%0.278CS..Hα-helixtrans-61.1-38.3176.800000113.1L7 L97 P139 I140 G145 E146 K147L7-A143 HydrophobicContact CD2-CB 3.54Å; L97-A143 HydrophobicContact CD1-CB 4.05Å; L97-A143 HydrophobicContact CD2-CB 3.73Å; P139-A143 WeakPolarHBondContact O-CB 3.23Å; P139-A143 PolarHBondContact O-N 2.74Å; P139-A143 VanDerWaalsContact O-N 3.12Å; I140-A143 PolarHBondContact O-N 3.12Å; A143-G145 VanDerWaalsContact C-N 3.34Å; A143-E146 PolarHBondContact O-N 3.3Å; A143-K147 WeakPolarHBondContact O-CB 3.31Å; A143-K147 PolarHBondContact O-N 3.42Å
144Y98.4Very high96.7Very high0 Ų042 Ų420%024%0.243CC..Hα-helixtrans-63.3-39.7172.6-84.7-57.1000112.3F95 N96 L97 V123 L131 I140 V141 D142 G148 P151 D154F95-Y144 HydrophobicContact CB-CE2 4.38Å; N96-Y144 PolarHBondContact N-OH 3.13Å; N96-Y144 VanDerWaalsContact N-OH 3.12Å; N96-Y144 WeakPolarHBondContact O-CE1 3.25Å; L97-Y144 HydrophobicContact CD2-CD1 3.66Å; L97-Y144 HydrophobicContact CD2-CD2 4.05Å; L97-Y144 HydrophobicContact CD2-CE1 3.73Å; L97-Y144 HydrophobicContact CD2-CE2 4.14Å; L97-Y144 HydrophobicContact CD2-CG 3.81Å; L97-Y144 HydrophobicContact CG-CE1 4.46Å; V123-Y144 HydrophobicContact CG2-CD1 3.98Å; V123-Y144 HydrophobicContact CG2-CG 4.48Å; L131-Y144 HydrophobicContact CD1-CD2 3.81Å; L131-Y144 HydrophobicContact CD1-CE2 4.29Å; L131-Y144 HydrophobicContact CD1-CG 4.31Å; I140-Y144 HydrophobicContact CG2-CD2 3.82Å; I140-Y144 HydrophobicContact CG2-CE2 3.6Å; I140-Y144 VanDerWaalsContact O-CD2 3.23Å; I140-Y144 WeakPolarHBondContact O-CD2 3.16Å; I140-Y144 PolarHBondContact O-N 2.86Å; V141-Y144 PolarHBondContact O-N 2.99Å; D142-Y144 VanDerWaalsContact C-N 3.33Å; D142-Y144 PolarHBondContact O-N 2.9Å; Y144-G148 VanDerWaalsContact O-CA 3.24Å; Y144-G148 WeakPolarHBondContact O-CA 3.44Å; Y144-G148 PolarHBondContact O-N 2.79Å; Y144-P151 HydrophobicContact CD1-CB 4.43Å; Y144-P151 HydrophobicContact CD2-CB 4.32Å; Y144-P151 HydrophobicContact CE1-CB 3.97Å; Y144-P151 HydrophobicContact CE1-CG 4.36Å; Y144-P151 HydrophobicContact CE2-CB 3.83Å; Y144-P151 WeakPolarHBondContact OH-CA 3.11Å; Y144-D154 PolarHBondContact OH-OD1 2.93Å; Y144-D154 PolarHBondContact OH-OD2 3.12Å
145G98Very high96.7Very high44 Ų4443.2 Ų43.245%0.45424%0.235SC..Hα-helixtrans-70.6-33.8177.600000113.5V141 D142 A143V141-G145 PolarHBondContact O-N 3.32Å; D142-G145 PolarHBondContact O-N 3.26Å; A143-G145 VanDerWaalsContact C-N 3.34Å
146E97.7Very high97Very high156 Ų15646 Ų4673%0.72923%0.23SC*.Hα-helixtrans-83.9-40.7-178.6-71.8-180178.600113.5D142 A143D142-E146 WeakPolarHBondContact O-CG 3.28Å; D142-E146 PolarHBondContact O-N 2.95Å; A143-E146 PolarHBondContact O-N 3.3Å
147K97.1Very high97.2Very high81 Ų8144.1 Ų44.135%0.35222%0.224SC..Hα-helixtrans-110.1-20.6-169.9-57.5179.8-179.7178.60113.5Y98 K121 A143Y98-K147 WeakPolarHBondContact CB-O 3.29Å; K121-K147 CarbonylContact O-C 3.3Å; A143-K147 WeakPolarHBondContact O-CB 3.31Å; A143-K147 PolarHBondContact O-N 3.42Å
148G98.3Very high97.3Very high0 Ų042.5 Ų42.50%021%0.214CC..  trans85.2-176.7-167.400000113.5Y98 M120 K121 Y144Y98-G148 PolarHBondContact N-O 2.94Å; M120-G148 CarbonylContact O-C 3.46Å; M120-G148 VanDerWaalsContact O-C 3.3Å; M120-G148 WeakPolarHBondContact O-CA 3.22Å; K121-G148 VanDerWaalsContact C-CA 3.48Å; K121-G148 WeakPolarHBondContact O-CA 3.44Å; K121-G148 PolarHBondContact O-N 2.88Å; Y144-G148 VanDerWaalsContact O-CA 3.24Å; Y144-G148 WeakPolarHBondContact O-CA 3.44Å; Y144-G148 PolarHBondContact O-N 2.79Å
149G98.4Very high97.5Very high0 Ų037.7 Ų37.70%019%0.192CC..BIsolated β-bridgetrans149.7-174.4177.200000111.9N96 M120 V123 P151N96-G149 CarbonylContact O-C 3.58Å; N96-G149 VanDerWaalsContact O-CA 3.22Å; N96-G149 WeakPolarHBondContact O-CA 3.47Å; M120-G149 PolarHBondContact O-N 2.87Å; V123-G149 VanDerWaalsContact CG2-O 3.29Å; V123-G149 WeakPolarHBondContact CG2-O 3.43Å; G149-P151 VanDerWaalsContact C-CD 3.48Å; G149-P151 VanDerWaalsContact O-CD 3.31Å; G149-P151 WeakPolarHBondContact O-CD 3.39Å
150T98.2Very high97.6Very high0 Ų034.8 Ų34.80%017%0.173CC..  trans-12270.9-176.655.10000110.6F64 N96 V118 M120 W152 L153F64-T150 HydrophobicContact CD2-CG2 3.59Å; F64-T150 HydrophobicContact CE2-CG2 3.78Å; N96-T150 WeakPolarHBondContact CB-OG1 3.48Å; N96-T150 PolarHBondContact O-N 3.29Å; V118-T150 HydrophobicContact CG1-CG2 3.95Å; M120-T150 HydrophobicContact CB-CG2 4.03Å; M120-T150 HydrophobicContact SD-CG2 4.41Å; T150-W152 HydrophobicContact CG2-CH2 3.92Å; T150-W152 HydrophobicContact CG2-CZ2 3.73Å; T150-W152 PolarHBondContact O-N 3.2Å; T150-W152 VanDerWaalsContact O-N 3.08Å; T150-L153 WeakPolarHBondContact O-CB 3.31Å; T150-L153 PolarHBondContact O-N 2.76Å; T150-L153 WeakPolarHBondContact OG1-CD1 3.48Å
151P97.6Very high97.7Very high6 Ų634.8 Ų34.84%0.03917%0.173CC..G310 helixtrans-62.6-21.5-171.726.1-37.5000114.1V123 M127 L131 Y144 G149 L153 D154V123-P151 HydrophobicContact CG1-CG 4.17Å; V123-P151 HydrophobicContact CG2-CG 4.46Å; M127-P151 HydrophobicContact CG-CG 4.05Å; M127-P151 HydrophobicContact SD-CG 3.43Å; M127-P151 WeakPolarHBondContact SD-CG 3.46Å; L131-P151 HydrophobicContact CD1-CB 3.61Å; L131-P151 HydrophobicContact CD1-CG 3.86Å; L131-P151 HydrophobicContact CD2-CB 3.73Å; L131-P151 HydrophobicContact CD2-CG 4.48Å; L131-P151 HydrophobicContact CG-CB 4.25Å; Y144-P151 HydrophobicContact CD1-CB 4.43Å; Y144-P151 HydrophobicContact CD2-CB 4.32Å; Y144-P151 HydrophobicContact CE1-CB 3.97Å; Y144-P151 HydrophobicContact CE1-CG 4.36Å; Y144-P151 HydrophobicContact CE2-CB 3.83Å; Y144-P151 WeakPolarHBondContact OH-CA 3.11Å; G149-P151 VanDerWaalsContact C-CD 3.48Å; G149-P151 VanDerWaalsContact O-CD 3.31Å; G149-P151 WeakPolarHBondContact O-CD 3.39Å; P151-L153 PolarHBondContact O-N 3.12Å; P151-D154 VanDerWaalsContact O-CB 3.28Å; P151-D154 WeakPolarHBondContact O-CB 3.33Å; P151-D154 PolarHBondContact O-N 2.64Å; P151-D154 VanDerWaalsContact O-N 3.13Å
152W95.9Very high97.7Very high94 Ų9435 Ų3536%0.35617%0.173SC..G310 helixtrans-71.4-8174.263.187000114F64 M120 M127 T150 K156F64-W152 AromaticContact CD2-CZ2 3.88Å; F64-W152 HydrophobicContact CD2-CZ2 3.88Å; F64-W152 AromaticContact CE2-CZ2 3.72Å; F64-W152 HydrophobicContact CE2-CZ2 3.72Å; F64-W152 AromaticContact CE2-NE1 3.94Å; M120-W152 HydrophobicContact CE-CH2 3.99Å; M120-W152 HydrophobicContact CE-CZ3 4.41Å; M120-W152 HydrophobicContact SD-CH2 3.39Å; M120-W152 WeakPolarHBondContact SD-CH2 3.31Å; M120-W152 HydrophobicContact SD-CZ2 4.5Å; M120-W152 HydrophobicContact SD-CZ3 3.84Å; M127-W152 HydrophobicContact CE-CE3 3.73Å; M127-W152 HydrophobicContact CE-CZ3 4Å; M127-W152 HydrophobicContact SD-CE3 3.62Å; M127-W152 HydrophobicContact SD-CZ3 3.8Å; T150-W152 HydrophobicContact CG2-CH2 3.92Å; T150-W152 HydrophobicContact CG2-CZ2 3.73Å; T150-W152 PolarHBondContact O-N 3.2Å; T150-W152 VanDerWaalsContact O-N 3.08Å; W152-K156 WeakPolarHBondContact O-CD 3.45Å; W152-K156 WeakPolarHBondContact O-CE 3.46Å; W152-K156 PolarHBondContact O-NZ 2.99Å
153L97.3Very high97.8Very high18 Ų1831.5 Ų31.59%0.09415%0.154CC..G310 helixtrans-93.7-10.3171.7-59.2-170.4000112.6F64 N96 F116 T150 P151 K156 H157F64-L153 HydrophobicContact CE2-CD1 4.03Å; F64-L153 HydrophobicContact CZ-CD1 4.24Å; N96-L153 HydrophobicContact CB-CB 4.34Å; N96-L153 PolarHBondContact ND2-O 3.41Å; F116-L153 HydrophobicContact CE2-CD1 3.85Å; F116-L153 HydrophobicContact CZ-CD1 3.72Å; T150-L153 WeakPolarHBondContact O-CB 3.31Å; T150-L153 PolarHBondContact O-N 2.76Å; T150-L153 WeakPolarHBondContact OG1-CD1 3.48Å; P151-L153 PolarHBondContact O-N 3.12Å; L153-K156 WeakPolarHBondContact O-CB 3.38Å; L153-K156 PolarHBondContact O-N 3.27Å; L153-K156 VanDerWaalsContact O-N 3.1Å; L153-H157 PolarHBondContact O-N 3.35Å; L153-H157 VanDerWaalsContact O-N 3.12Å
154D96.6Very high97.8Very high9 Ų932.4 Ų32.45%0.04816%0.158CC..THydrogen-bonded Turntrans-60.7141.2175.3-68.2-14.7000110.6F95 N96 W136 Y144 P151 K156F95-D154 WeakPolarHBondContact CD1-OD2 3.14Å; N96-D154 WeakPolarHBondContact CB-OD1 3.32Å; N96-D154 PolarHBondContact N-OD1 3.21Å; N96-D154 WeakPolarHBondContact ND2-CA 3.02Å; N96-D154 PolarHBondContact ND2-N 2.97Å; N96-D154 PolarHBondContact ND2-OD1 2.95Å; W136-D154 HydrophobicContact CZ2-CB 3.82Å; W136-D154 PolarHBondContact NE1-OD2 3.1Å; Y144-D154 PolarHBondContact OH-OD1 2.93Å; Y144-D154 PolarHBondContact OH-OD2 3.12Å; P151-D154 VanDerWaalsContact O-CB 3.28Å; P151-D154 WeakPolarHBondContact O-CB 3.33Å; P151-D154 PolarHBondContact O-N 2.64Å; P151-D154 VanDerWaalsContact O-N 3.13Å; D154-K156 PolarHBondContact O-N 3.08Å
155Q94.7Very high97.8Very high73 Ų7337.3 Ų37.334%0.34118%0.184SC..THydrogen-bonded Turntrans5719.2-175.4-51.6-60.999.800114.1F90 S91F90-Q155 WeakPolarHBondContact CD2-O 3.39Å; F90-Q155 VanDerWaalsContact CE2-O 3.24Å; F90-Q155 WeakPolarHBondContact CE2-O 3.4Å; S91-Q155 PolarHBondContact O-OE1 3.24Å
156K96.9Very high97.8Very high120 Ų12035.4 Ų35.452%0.52217%0.165SC..THydrogen-bonded Turntrans-125.1-25.2171.5-60.9-179.1-172.2160.20112.6F90 N105 W152 L153 D154F90-K156 WeakPolarHBondContact CE1-O 3.33Å; N105-K156 PolarHBondContact ND2-O 2.86Å; W152-K156 WeakPolarHBondContact O-CD 3.45Å; W152-K156 WeakPolarHBondContact O-CE 3.46Å; W152-K156 PolarHBondContact O-NZ 2.99Å; L153-K156 WeakPolarHBondContact O-CB 3.38Å; L153-K156 PolarHBondContact O-N 3.27Å; L153-K156 VanDerWaalsContact O-N 3.1Å; D154-K156 PolarHBondContact O-N 3.08Å
157H98.3Very high97.9Very high33 Ų3330.3 Ų30.315%0.15314%0.141CC..SBendtrans-127.8137.2176.5-64.5-84.2000109.7S102 M103 F116 L153 V159S102-H157 VanDerWaalsContact OG-CB 3.31Å; S102-H157 WeakPolarHBondContact OG-CB 3.34Å; M103-H157 WeakPolarHBondContact O-CB 3.37Å; M103-H157 PolarHBondContact O-ND1 2.96Å; F116-H157 HydrophobicContact CE1-CB 4Å; F116-H157 AromaticContact CE1-CG 3.73Å; F116-H157 AromaticContact CE1-ND1 3.62Å; F116-H157 HydrophobicContact CZ-CB 3.86Å; F116-H157 AromaticContact CZ-CG 3.83Å; L153-H157 PolarHBondContact O-N 3.35Å; L153-H157 VanDerWaalsContact O-N 3.12Å; H157-V159 PolarHBondContact O-N 3.29Å
158T98.6Very high97.9Very high0 Ų032 Ų320%016%0.159CC..  trans-75.6108.7179.3-57.80000109.8A36 T39 E89 S102 M103A36-T158 HydrophobicContact CB-CG2 3.7Å; T39-T158 HydrophobicContact CG2-CG2 4.17Å; T39-T158 WeakPolarHBondContact OG1-CG2 3.46Å; E89-T158 HydrophobicContact CB-CG2 3.77Å; E89-T158 PolarHBondContact N-OG1 2.78Å; S102-T158 CarbonylContact C-O 3.55Å; S102-T158 VanDerWaalsContact CA-O 3.3Å; S102-T158 WeakPolarHBondContact CA-O 3.47Å; S102-T158 PolarHBondContact OG-O 3.38Å; M103-T158 PolarHBondContact N-O 3.17Å
159V98.8Very high98Very high6 Ų632.7 Ų32.74%0.03616%0.162CC..EExtended strand (participates in β ladder)trans-80.8118.4172.1-179.70000108.9A94 N96 A100 H157A94-V159 HydrophobicContact CB-CB 3.93Å; A94-V159 HydrophobicContact CB-CG1 3.92Å; N96-V159 WeakPolarHBondContact OD1-CG2 3.3Å; A100-V159 HydrophobicContact CB-CG1 4.1Å; H157-V159 PolarHBondContact O-N 3.29Å
160F98.6Very high98Very high0 Ų032.7 Ų32.70%016%0.162CC..EExtended strand (participates in β ladder)trans-123.6-1.7-173.669.2-87.2000113.7L31 F32 A36 T39 V40 F43 L101 M103 F115L31-F160 CarbonylContact C-O 3.47Å; L31-F160 VanDerWaalsContact CA-O 3.3Å; L31-F160 WeakPolarHBondContact CA-O 3.38Å; L31-F160 HydrophobicContact CD2-CD2 4.07Å; L31-F160 HydrophobicContact CD2-CE2 4.18Å; F32-F160 PolarHBondContact N-O 2.65Å; A36-F160 HydrophobicContact CB-CB 3.92Å; T39-F160 HydrophobicContact CG2-CB 3.61Å; T39-F160 HydrophobicContact CG2-CD1 3.51Å; T39-F160 HydrophobicContact CG2-CD2 4.19Å; T39-F160 HydrophobicContact CG2-CE1 4.15Å; T39-F160 HydrophobicContact CG2-CG 3.51Å; V40-F160 HydrophobicContact CG2-CB 4.03Å; V40-F160 HydrophobicContact CG2-CD2 4.34Å; F43-F160 HydrophobicContact CB-CD2 4.37Å; F43-F160 HydrophobicContact CB-CE2 3.7Å; F43-F160 HydrophobicContact CB-CZ 4.28Å; F43-F160 HydrophobicContact CD1-CE2 4.06Å; F43-F160 AromaticContact CD2-CE2 3.57Å; F43-F160 HydrophobicContact CD2-CE2 3.57Å; F43-F160 AromaticContact CD2-CZ 3.59Å; F43-F160 HydrophobicContact CD2-CZ 3.59Å; F43-F160 HydrophobicContact CE2-CE2 4.18Å; F43-F160 HydrophobicContact CE2-CZ 4.1Å; F43-F160 AromaticContact CG-CE2 3.5Å; F43-F160 HydrophobicContact CG-CE2 3.5Å; F43-F160 HydrophobicContact CG-CZ 4.01Å; L101-F160 HydrophobicContact CB-CZ 4.5Å; L101-F160 HydrophobicContact CD1-CZ 4.24Å; L101-F160 HydrophobicContact CD2-CD2 4.11Å; L101-F160 HydrophobicContact CD2-CE1 4.39Å; L101-F160 HydrophobicContact CD2-CE2 3.31Å; L101-F160 HydrophobicContact CD2-CZ 3.5Å; L101-F160 HydrophobicContact CG-CD2 4.46Å; L101-F160 HydrophobicContact CG-CE1 3.87Å; L101-F160 HydrophobicContact CG-CE2 3.73Å; L101-F160 HydrophobicContact CG-CZ 3.41Å; L101-F160 VanDerWaalsContact CG-CZ 3.41Å; L101-F160 WeakPolarHBondContact O-CD1 3.45Å; L101-F160 PolarHBondContact O-N 2.95Å; M103-F160 HydrophobicContact CG-CD1 3.94Å; M103-F160 HydrophobicContact CG-CE1 3.93Å; M103-F160 HydrophobicContact SD-CD1 4.12Å; M103-F160 HydrophobicContact SD-CE1 3.57Å; M103-F160 VanDerWaalsContact SD-CE1 3.57Å; M103-F160 HydrophobicContact SD-CZ 4.15Å; F115-F160 HydrophobicContact CB-CE1 4.13Å; F115-F160 HydrophobicContact CB-CZ 4.1Å
161G98.7Very high98Very high0 Ų034.2 Ų34.20%017%0.17CC..EExtended strand (participates in β ladder)trans-164.5179.1173.500000114.2K30 L101K30-G161 CarbonylContact O-C 3.48Å; K30-G161 WeakPolarHBondContact O-CA 3.44Å; L101-G161 PolarHBondContact N-O 2.92Å; L101-G161 PolarHBondContact O-N 2.55Å
162Q98.8Very high98.1Very high13 Ų1337.2 Ų37.26%0.06119%0.186CC..EExtended strand (participates in β ladder)trans-146.6137.2-179.4-17962.436.400110.7Q6 F29 K30 F32 Y98Q6-Q162 HydrophobicContact CB-CB 4.39Å; Q6-Q162 HydrophobicContact CB-CG 4.05Å; Q6-Q162 HydrophobicContact CG-CB 4.03Å; Q6-Q162 HydrophobicContact CG-CG 4.21Å; F29-Q162 CarbonylContact C-O 3.6Å; F29-Q162 VanDerWaalsContact CA-O 3.25Å; F29-Q162 WeakPolarHBondContact CA-O 3.27Å; K30-Q162 HydrophobicContact CG-CB 4.4Å; K30-Q162 PolarHBondContact N-O 3.16Å; K30-Q162 PolarHBondContact O-N 3.45Å; F32-Q162 HydrophobicContact CE2-CB 4.24Å; F32-Q162 HydrophobicContact CZ-CB 3.67Å; Y98-Q162 PolarHBondContact O-NE2 3.2Å
163I98.8Very high98.2Very high5 Ų532.8 Ų32.83%0.02617%0.169CC..EExtended strand (participates in β ladder)trans-64.9134.3171.3-157.2171.3000110.1M27 T28 F29 G99 D165 E167 L170M27-I163 HydrophobicContact CB-CD1 4.23Å; M27-I163 HydrophobicContact CG-CD1 4.16Å; M27-I163 HydrophobicContact SD-CD1 4.28Å; T28-I163 WeakPolarHBondContact O-CA 3.36Å; T28-I163 WeakPolarHBondContact O-CG1 3.1Å; F29-I163 HydrophobicContact CD1-CB 3.88Å; F29-I163 HydrophobicContact CD1-CG1 4.28Å; F29-I163 HydrophobicContact CE1-CB 3.7Å; F29-I163 HydrophobicContact CE1-CD1 4.32Å; F29-I163 HydrophobicContact CE1-CG1 3.95Å; F29-I163 HydrophobicContact CZ-CB 4.47Å; F29-I163 HydrophobicContact CZ-CD1 4.29Å; F29-I163 HydrophobicContact CZ-CG1 4.23Å; G99-I163 VanDerWaalsContact CA-CG2 3.45Å; G99-I163 PolarHBondContact O-N 3Å; I163-D165 VanDerWaalsContact CG1-O 3.31Å; I163-D165 WeakPolarHBondContact CG1-O 3.35Å; I163-E167 HydrophobicContact CD1-CG 4.5Å; I163-E167 HydrophobicContact CG2-CG 4.29Å; I163-L170 HydrophobicContact CD1-CB 4.22Å; I163-L170 HydrophobicContact CD1-CD2 4.24Å
164I98.5Very high98.2Very high22 Ų2232 Ų3211%0.11317%0.165CC..EExtended strand (participates in β ladder)trans-117.7-24.1177.560173.4000112.4K9 V11 T28 K30K9-I164 HydrophobicContact CB-CB 4.47Å; K9-I164 PolarHBondContact NZ-O 3.09Å; K9-I164 VanDerWaalsContact O-CG2 3.32Å; K9-I164 WeakPolarHBondContact O-CG2 3.4Å; V11-I164 HydrophobicContact CG2-CD1 3.74Å; T28-I164 HydrophobicContact CG2-CD1 3.76Å; T28-I164 HydrophobicContact CG2-CG1 3.68Å; T28-I164 WeakPolarHBondContact O-CG1 3.39Å; T28-I164 PolarHBondContact O-N 2.75Å; K30-I164 HydrophobicContact CB-CG2 4.27Å; K30-I164 HydrophobicContact CD-CG2 3.75Å; K30-I164 HydrophobicContact CG-CG2 3.7Å
165D98.6Very high98.3Very high103 Ų10336 Ų3655%0.55119%0.186SC*.EExtended strand (participates in β ladder)trans-151.8156.5173.7-172.146.4000110.4T28 I163T28-D165 PolarHBondContact N-O 3.44Å; T28-D165 PolarHBondContact O-N 2.88Å; I163-D165 VanDerWaalsContact CG1-O 3.31Å; I163-D165 WeakPolarHBondContact CG1-O 3.35Å
166G98.4Very high98.5Very high4 Ų433.8 Ų33.84%0.04118%0.178CC..  trans92.520.7-178.700000114.7D26 T168 T169 L170D26-G166 WeakPolarHBondContact O-CA 3.4Å; G166-T168 PolarHBondContact O-N 2.88Å; G166-T169 WeakPolarHBondContact O-CA 3.4Å; G166-T169 VanDerWaalsContact O-CB 3.28Å; G166-T169 WeakPolarHBondContact O-CB 3.49Å; G166-T169 PolarHBondContact O-N 3.29Å; G166-L170 PolarHBondContact O-N 2.88Å; G166-L170 VanDerWaalsContact O-N 3.08Å
167E98.5Very high98.5Very high50 Ų5035.8 Ų35.823%0.23419%0.187CC..Hα-helixtrans-56.6-33.6174.6-66.592150.500112K9 Y98 I163 T169 L170 E171K9-E167 IonicContact NZ-OE1 3.33Å; K9-E167 PolarHBondContact NZ-OE1 2.79Å; K9-E167 IonicContact NZ-OE2 3.09Å; Y98-E167 HydrophobicContact CE1-CG 4.02Å; I163-E167 HydrophobicContact CD1-CG 4.5Å; I163-E167 HydrophobicContact CG2-CG 4.29Å; E167-T169 VanDerWaalsContact C-N 3.28Å; E167-T169 PolarHBondContact O-N 3.03Å; E167-L170 WeakPolarHBondContact O-CB 3.49Å; E167-L170 PolarHBondContact O-N 3.07Å; E167-E171 VanDerWaalsContact O-CG 3.32Å; E167-E171 WeakPolarHBondContact O-CG 3.33Å; E167-E171 PolarHBondContact O-N 3.03Å
168T98.5Very high98.5Very high117 Ų11737.1 Ų37.172%0.71820%0.197SC*.Hα-helixtrans-62.7-35.3174.753.90000112.8G166 D172G166-T168 PolarHBondContact O-N 2.88Å; T168-D172 PolarHBondContact O-N 3.37Å
169T98.8Very high98.5Very high13 Ų1338.3 Ų38.38%0.0821%0.209CC..Hα-helixtrans-68.7-45.9174.7-53.10000110K24 G25 D26 M27 G166 E167 E171 D172 I173K24-T169 HydrophobicContact CB-CG2 4.29Å; G25-T169 WeakPolarHBondContact O-CG2 3.14Å; D26-T169 WeakPolarHBondContact O-CB 3.46Å; D26-T169 PolarHBondContact O-OG1 2.62Å; M27-T169 HydrophobicContact CG-CG2 3.85Å; M27-T169 HydrophobicContact SD-CG2 4.45Å; G166-T169 WeakPolarHBondContact O-CA 3.4Å; G166-T169 VanDerWaalsContact O-CB 3.28Å; G166-T169 WeakPolarHBondContact O-CB 3.49Å; G166-T169 PolarHBondContact O-N 3.29Å; E167-T169 VanDerWaalsContact C-N 3.28Å; E167-T169 PolarHBondContact O-N 3.03Å; T169-E171 VanDerWaalsContact C-N 3.29Å; T169-E171 PolarHBondContact O-N 3.49Å; T169-D172 PolarHBondContact O-N 2.86Å; T169-I173 HydrophobicContact CG2-CD1 4.03Å; T169-I173 VanDerWaalsContact O-CG1 3.3Å; T169-I173 WeakPolarHBondContact O-CG1 3.48Å; T169-I173 PolarHBondContact O-N 3.1Å
170L98.8Very high98.3Very high0 Ų043.5 Ų43.50%024%0.243CC..Hα-helixtrans-55.9-45.3175176.157.9000111.2M27 I66 Y98 I117 Q119 I163 G166 E167 I173 A174M27-L170 HydrophobicContact SD-CB 3.88Å; M27-L170 HydrophobicContact SD-CD1 4.38Å; I66-L170 HydrophobicContact CD1-CD1 3.44Å; I66-L170 VanDerWaalsContact CD1-CD1 3.44Å; I66-L170 HydrophobicContact CG1-CD1 3.79Å; Y98-L170 HydrophobicContact CE1-CD2 4.39Å; Y98-L170 HydrophobicContact CE2-CD2 4.34Å; I117-L170 HydrophobicContact CB-CD1 4.2Å; I117-L170 HydrophobicContact CG2-CD1 3.71Å; I117-L170 HydrophobicContact CG2-CD2 3.79Å; I117-L170 HydrophobicContact CG2-CG 4.42Å; Q119-L170 HydrophobicContact CB-CD1 4.24Å; Q119-L170 HydrophobicContact CB-CG 4.39Å; Q119-L170 HydrophobicContact CG-CD1 4.28Å; Q119-L170 HydrophobicContact CG-CD2 4.42Å; Q119-L170 HydrophobicContact CG-CG 4.03Å; I163-L170 HydrophobicContact CD1-CB 4.22Å; I163-L170 HydrophobicContact CD1-CD2 4.24Å; G166-L170 PolarHBondContact O-N 2.88Å; G166-L170 VanDerWaalsContact O-N 3.08Å; E167-L170 WeakPolarHBondContact O-CB 3.49Å; E167-L170 PolarHBondContact O-N 3.07Å; L170-I173 PolarHBondContact O-N 3.04Å; L170-A174 WeakPolarHBondContact O-CB 3.4Å; L170-A174 PolarHBondContact O-N 2.82Å
171E98.7Very high98.1Very high33 Ų3351.3 Ų51.315%0.15428%0.279CS..Hα-helixtrans-64.9-42.5176.7-67.1-58.1122.900112.4Y98 Q119 K121 E167 T169 I173 A174 N175Y98-E171 WeakPolarHBondContact CE2-OE1 3.43Å; Y98-E171 PolarHBondContact OH-OE1 3.13Å; Q119-E171 VanDerWaalsContact NE2-CD 3.35Å; Q119-E171 PolarHBondContact NE2-OE1 2.86Å; Q119-E171 PolarHBondContact NE2-OE2 3.07Å; Q119-E171 VanDerWaalsContact NE2-OE2 3.08Å; K121-E171 IonicContact NZ-OE2 2.83Å; K121-E171 PolarHBondContact NZ-OE2 3.13Å; E167-E171 VanDerWaalsContact O-CG 3.32Å; E167-E171 WeakPolarHBondContact O-CG 3.33Å; E167-E171 PolarHBondContact O-N 3.03Å; T169-E171 VanDerWaalsContact C-N 3.29Å; T169-E171 PolarHBondContact O-N 3.49Å; E171-I173 VanDerWaalsContact C-N 3.33Å; E171-I173 PolarHBondContact O-N 3.1Å; E171-A174 PolarHBondContact O-N 2.89Å; E171-N175 WeakPolarHBondContact O-CB 3.25Å; E171-N175 PolarHBondContact O-N 3.17Å; E171-N175 PolarHBondContact O-ND2 3.16Å
172D98.6Very high98Very high69 Ų6954.2 Ų54.237%0.36930%0.295SS..Hα-helixtrans-62.1-41.7176.5-178.236.2000111.6K24 T168 T169 N175 T176K24-D172 WeakPolarHBondContact CD-OD2 3.28Å; K24-D172 VanDerWaalsContact NZ-CG 3.3Å; K24-D172 IonicContact NZ-OD1 3.68Å; K24-D172 PolarHBondContact NZ-OD1 3.28Å; K24-D172 VanDerWaalsContact NZ-OD1 3.13Å; K24-D172 IonicContact NZ-OD2 2.75Å; K24-D172 PolarHBondContact NZ-OD2 3.12Å; T168-D172 PolarHBondContact O-N 3.37Å; T169-D172 PolarHBondContact O-N 2.86Å; D172-N175 PolarHBondContact O-N 3.49Å; D172-T176 PolarHBondContact O-N 2.9Å
173I98.7Very high97.9Very high0 Ų057.4 Ų57.40%031%0.308CS..Hα-helixtrans-63.3-50.2176.1-62.6169.8000110.1T22 K24 M27 F57 V60 I66 T169 L170 E171 N175 T176 V188T22-I173 HydrophobicContact CG2-CD1 4.41Å; K24-I173 HydrophobicContact CB-CD1 4.43Å; K24-I173 HydrophobicContact CB-CG1 3.89Å; K24-I173 HydrophobicContact CG-CG1 3.96Å; M27-I173 HydrophobicContact CE-CD1 3.8Å; M27-I173 HydrophobicContact SD-CD1 4.37Å; F57-I173 HydrophobicContact CE2-CD1 4.27Å; V60-I173 WeakPolarHBondContact CG1-O 3.24Å; V60-I173 HydrophobicContact CG2-CG2 4.21Å; I66-I173 HydrophobicContact CB-CG2 4.37Å; I66-I173 HydrophobicContact CD1-CB 4.17Å; I66-I173 HydrophobicContact CD1-CD1 4.18Å; I66-I173 HydrophobicContact CD1-CG2 3.75Å; I66-I173 HydrophobicContact CG2-CG2 4.01Å; T169-I173 HydrophobicContact CG2-CD1 4.03Å; T169-I173 VanDerWaalsContact O-CG1 3.3Å; T169-I173 WeakPolarHBondContact O-CG1 3.48Å; T169-I173 PolarHBondContact O-N 3.1Å; L170-I173 PolarHBondContact O-N 3.04Å; E171-I173 VanDerWaalsContact C-N 3.33Å; E171-I173 PolarHBondContact O-N 3.1Å; I173-N175 PolarHBondContact O-N 3.28Å; I173-T176 VanDerWaalsContact O-CB 3.28Å; I173-T176 WeakPolarHBondContact O-CB 3.4Å; I173-T176 WeakPolarHBondContact O-CG2 3.4Å; I173-T176 PolarHBondContact O-N 3.13Å; I173-V188 HydrophobicContact CB-CG1 4.44Å; I173-V188 HydrophobicContact CD1-CG1 3.88Å; I173-V188 HydrophobicContact CG1-CG1 3.74Å; I173-V188 HydrophobicContact CG2-CB 4.44Å; I173-V188 HydrophobicContact CG2-CG1 3.89Å; I173-V188 HydrophobicContact CG2-CG2 4.32Å
174A98.5Very high97.9Very high2 Ų257.6 Ų57.62%0.01731%0.31CS..Hα-helixtrans-63.9-27.5-17800000113.8N62 I66 Q119 L170 E171 T176N62-A174 WeakPolarHBondContact CB-O 3.31Å; N62-A174 PolarHBondContact ND2-O 2.88Å; I66-A174 HydrophobicContact CG2-CB 4.15Å; Q119-A174 HydrophobicContact CB-CB 4.35Å; Q119-A174 HydrophobicContact CG-CB 3.57Å; L170-A174 WeakPolarHBondContact O-CB 3.4Å; L170-A174 PolarHBondContact O-N 2.82Å; E171-A174 PolarHBondContact O-N 2.89Å; A174-T176 VanDerWaalsContact C-N 3.33Å
175N98.2Very high97.9Very high93 Ų9361.3 Ų61.350%0.49733%0.33SS..THydrogen-bonded Turntrans-87.53.4175.9-74.3-77.6000113.8N62 E171 D172 I173N62-N175 PolarHBondContact ND2-OD1 3.48Å; E171-N175 WeakPolarHBondContact O-CB 3.25Å; E171-N175 PolarHBondContact O-N 3.17Å; E171-N175 PolarHBondContact O-ND2 3.16Å; D172-N175 PolarHBondContact O-N 3.49Å; I173-N175 PolarHBondContact O-N 3.28Å
176T98.2Very high97.8Very high26 Ų2663.7 Ų63.716%0.1634%0.337CS..SBendtrans-63150.3176.3-158.60000111.4V60 D172 I173 A174 V178 P184V60-T176 HydrophobicContact CB-CG2 4.44Å; V60-T176 HydrophobicContact CG1-CG2 4.05Å; D172-T176 PolarHBondContact O-N 2.9Å; I173-T176 VanDerWaalsContact O-CB 3.28Å; I173-T176 WeakPolarHBondContact O-CB 3.4Å; I173-T176 WeakPolarHBondContact O-CG2 3.4Å; I173-T176 PolarHBondContact O-N 3.13Å; A174-T176 VanDerWaalsContact C-N 3.33Å; T176-V178 HydrophobicContact CG2-CG1 4.22Å; T176-V178 PolarHBondContact O-N 3.24Å; T176-P184 HydrophobicContact CG2-CB 3.82Å; T176-P184 HydrophobicContact CG2-CG 3.88Å
177K98.1Very high97.7Very high163 Ų16367.7 Ų67.771%0.70936%0.357SS*.  trans-71.5131174.8-67-178.8-179.1176.60109.2L185K177-L185 HydrophobicContact CB-CD1 3.72Å; K177-L185 HydrophobicContact CB-CG 4.17Å; K177-L185 HydrophobicContact CD-CD1 4.48Å; K177-L185 PolarHBondContact O-N 2.92Å
178V98.3Very high97.7Very high61 Ų6165.3 Ų65.337%0.3735%0.346SS..BIsolated β-bridgetrans-111.3149.3178.3-600000112V60 T176 D182 K183V60-V178 HydrophobicContact CB-CG1 4.05Å; V60-V178 HydrophobicContact CG1-CG1 4.28Å; V60-V178 WeakPolarHBondContact O-CG1 3.43Å; T176-V178 HydrophobicContact CG2-CG1 4.22Å; T176-V178 PolarHBondContact O-N 3.24Å; V178-D182 WeakPolarHBondContact CG1-O 3.35Å; V178-K183 CarbonylContact C-O 3.5Å; V178-K183 VanDerWaalsContact CA-O 3.29Å; V178-K183 WeakPolarHBondContact CA-O 3.23Å
179G96.9Very high97.7Very high24 Ų2461.5 Ų61.525%0.24732%0.323CS..  trans-104.1-150.1173.700000111.7D182 K183G179-D182 PolarHBondContact O-N 3.32Å; G179-K183 PolarHBondContact N-O 3.1Å
180P94.9Very high97.7Very high116 Ų11660.9 Ų60.975%0.75332%0.319SS*.G310 helixtrans-55.1143177-24.334.5000112.4D182 K183P180-D182 PolarHBondContact O-N 3.07Å; P180-K183 PolarHBondContact O-N 3.39Å
181Q93.7Very high97.7Very high164 Ų16466.3 Ų66.377%0.76634%0.344SS*.G310 helixtrans59.627.3-179.7-53.2178.46.300114.1K183Q181-K183 PolarHBondContact O-N 3.4Å; Q181-K183 VanDerWaalsContact O-N 3.16Å
182D97.7Very high97.7Very high60 Ų6066.3 Ų66.332%0.32135%0.348SS..G310 helixtrans60.322.5-179.2-41.4-55.1000113.2R59 V60 I61 V178 G179 P180R59-D182 HydrophobicContact CG-CB 3.96Å; R59-D182 IonicContact NE-OD2 3.09Å; V60-D182 PolarHBondContact N-O 3.25Å; I61-D182 HydrophobicContact CD1-CB 4.29Å; I61-D182 WeakPolarHBondContact CD1-OD2 3.28Å; I61-D182 HydrophobicContact CG1-CB 3.71Å; V178-D182 WeakPolarHBondContact CG1-O 3.35Å; G179-D182 PolarHBondContact O-N 3.32Å; P180-D182 PolarHBondContact O-N 3.07Å
183K97.3Very high97.7Very high80 Ų8063.4 Ų63.435%0.34833%0.333SS..  trans-78131.9177.4-177.1171.1-179.7167.80110.7H58 V178 G179 P180 Q181 L185H58-K183 WeakPolarHBondContact O-CA 3.18Å; H58-K183 WeakPolarHBondContact O-CB 3.47Å; V178-K183 CarbonylContact C-O 3.5Å; V178-K183 VanDerWaalsContact CA-O 3.29Å; V178-K183 WeakPolarHBondContact CA-O 3.23Å; G179-K183 PolarHBondContact N-O 3.1Å; P180-K183 PolarHBondContact O-N 3.39Å; Q181-K183 PolarHBondContact O-N 3.4Å; Q181-K183 VanDerWaalsContact O-N 3.16Å; K183-L185 PolarHBondContact O-N 3.19Å
184P98.1Very high97.7Very high9 Ų967.5 Ų67.56%0.05835%0.354CS..BIsolated β-bridgetrans-51.7138.5173.9-29.837.5000113.4F57 V60 T176 H186 V188F57-P184 WeakPolarHBondContact O-CD 3.42Å; F57-P184 WeakPolarHBondContact O-CG 3.47Å; V60-P184 HydrophobicContact CB-CG 4.18Å; V60-P184 HydrophobicContact CG2-CG 3.68Å; T176-P184 HydrophobicContact CG2-CB 3.82Å; T176-P184 HydrophobicContact CG2-CG 3.88Å; P184-H186 VanDerWaalsContact C-N 3.25Å; P184-H186 WeakPolarHBondContact CB-O 3.36Å; P184-H186 PolarHBondContact O-N 3.4Å; P184-V188 HydrophobicContact CB-CG2 4.39Å; P184-V188 HydrophobicContact CG-CG2 4.4Å
185L97.6Very high97.7Very high101 Ų10169 Ų6953%0.52936%0.363SS..SBendtrans-68.5-28.2175-67.7-176.6000112.5K177 K183K177-L185 HydrophobicContact CB-CD1 3.72Å; K177-L185 HydrophobicContact CB-CG 4.17Å; K177-L185 HydrophobicContact CD-CD1 4.48Å; K177-L185 PolarHBondContact O-N 2.92Å; K183-L185 PolarHBondContact O-N 3.19Å
186H97.2Very high97.6Very high153 Ų15369.1 Ų69.171%0.70836%0.361SS*.SBendtrans-121.6129.1170.9-61.9-62.4000107.6P184 V188P184-H186 VanDerWaalsContact C-N 3.25Å; P184-H186 WeakPolarHBondContact CB-O 3.36Å; P184-H186 PolarHBondContact O-N 3.4Å; H186-V188 PolarHBondContact O-N 2.77Å
187D97.6Very high96.5Very high87 Ų8776.4 Ų76.447%0.46539%0.393SS..  trans-57.6128.9-174.8-68.7-24000110.9N23 T56 V189N23-D187 PolarHBondContact ND2-O 3.36Å; T56-D187 HydrophobicContact CG2-CB 3.88Å; D187-V189 HydrophobicContact CB-CG2 3.96Å
188V98.5Very high96.4Very high1 Ų172.1 Ų72.11%0.00638%0.377CS..  trans-99.5109.6167.1-179.10000106.3N23 K24 T56 F57 I173 P184 H186N23-V188 WeakPolarHBondContact OD1-CA 3.36Å; K24-V188 HydrophobicContact CG-CG1 4.04Å; K24-V188 HydrophobicContact CG-CG2 4.36Å; T56-V188 CarbonylContact C-O 3.55Å; T56-V188 WeakPolarHBondContact CA-O 3.29Å; F57-V188 HydrophobicContact CB-CB 4.43Å; F57-V188 HydrophobicContact CD2-CB 4.46Å; F57-V188 HydrophobicContact CD2-CG1 3.81Å; F57-V188 PolarHBondContact N-O 3.42Å; I173-V188 HydrophobicContact CB-CG1 4.44Å; I173-V188 HydrophobicContact CD1-CG1 3.88Å; I173-V188 HydrophobicContact CG1-CG1 3.74Å; I173-V188 HydrophobicContact CG2-CB 4.44Å; I173-V188 HydrophobicContact CG2-CG1 3.89Å; I173-V188 HydrophobicContact CG2-CG2 4.32Å; P184-V188 HydrophobicContact CB-CG2 4.39Å; P184-V188 HydrophobicContact CG-CG2 4.4Å; H186-V188 PolarHBondContact O-N 2.77Å
189V98.6Very high96.4Very high36 Ų3672.6 Ų72.622%0.21838%0.378CS..BIsolated β-bridgetrans-107.1134.6-167.6-176.30000109.1T22 N23 I55 T56 D187 E191T22-V189 WeakPolarHBondContact CA-O 3.29Å; T22-V189 WeakPolarHBondContact CB-O 3.11Å; N23-V189 PolarHBondContact N-O 3.46Å; N23-V189 VanDerWaalsContact N-O 3.15Å; N23-V189 PolarHBondContact OD1-N 3.33Å; I55-V189 WeakPolarHBondContact O-CA 3.29Å; T56-V189 HydrophobicContact CG2-CG2 4.25Å; D187-V189 HydrophobicContact CB-CG2 3.96Å; V189-E191 PolarHBondContact O-N 3.34Å
190I98.8Very high96.3Very high0 Ų075.3 Ų75.30%039%0.385CS..EExtended strand (participates in β ladder)trans-78.7112.8164.2-58.7175.9000106.4M20 H21 G54 I55 F57 F115 I193M20-I190 HydrophobicContact CE-CD1 4.33Å; M20-I190 HydrophobicContact CG-CG1 4.45Å; M20-I190 HydrophobicContact CG-CG2 4.02Å; M20-I190 HydrophobicContact SD-CD1 4Å; M20-I190 HydrophobicContact SD-CG1 4.13Å; H21-I190 CarbonylContact O-C 3.56Å; G54-I190 WeakPolarHBondContact CA-O 3.47Å; G54-I190 PolarHBondContact N-O 3.41Å; I55-I190 HydrophobicContact CD1-CD1 4.2Å; I55-I190 HydrophobicContact CG1-CB 4.4Å; I55-I190 HydrophobicContact CG1-CD1 3.98Å; I55-I190 HydrophobicContact CG1-CG1 4.43Å; I55-I190 PolarHBondContact O-N 3.36Å; F57-I190 HydrophobicContact CD2-CG1 4.32Å; F57-I190 HydrophobicContact CE2-CD1 4.18Å; F57-I190 HydrophobicContact CE2-CG1 3.81Å; F57-I190 HydrophobicContact CZ-CD1 4.19Å; F57-I190 HydrophobicContact CZ-CG1 4.31Å; F115-I190 HydrophobicContact CZ-CD1 3.84Å; I190-I193 HydrophobicContact CG2-CD1 4.17Å; I190-I193 HydrophobicContact CG2-CG1 3.77Å
191E98.7Very high96.4Very high114 Ų11472.9 Ų72.953%0.53336%0.363SS..EExtended strand (participates in β ladder)trans-78.6-44.2-177.7-62.7-174.8157.600110.8H21 V189H21-E191 HydrophobicContact CB-CB 4.32Å; H21-E191 PolarHBondContact O-N 2.91Å; V189-E191 PolarHBondContact O-N 3.34Å
192S98.6Very high96.6Very high34 Ų3467.3 Ų67.324%0.23834%0.338CS..EExtended strand (participates in β ladder)trans-162.2167.6171.961.30000111H21 D53H21-S192 PolarHBondContact CD2-OG 2.86Å; H21-S192 VanDerWaalsContact CD2-OG 3.3Å; H21-S192 PolarHBondContact N-O 3.17Å; D53-S192 WeakPolarHBondContact OD1-CA 3Å
193I98.8Very high96.5Very high8 Ų867.7 Ų67.74%0.04134%0.339CS..EExtended strand (participates in β ladder)trans-128.4112.3169.3-55.7-174.6000109.6V18 V19 M20 F43 A47 Y52 I190V18-I193 HydrophobicContact CB-CG2 4.19Å; V19-I193 CarbonylContact O-C 3.58Å; V19-I193 WeakPolarHBondContact O-CA 3.2Å; M20-I193 HydrophobicContact CB-CG1 4.38Å; M20-I193 HydrophobicContact CE-CD1 3.83Å; M20-I193 HydrophobicContact CG-CD1 4.31Å; M20-I193 HydrophobicContact CG-CG1 4.11Å; F43-I193 HydrophobicContact CE1-CD1 4.39Å; F43-I193 HydrophobicContact CE1-CG2 4.4Å; F43-I193 HydrophobicContact CZ-CD1 3.81Å; A47-I193 HydrophobicContact CB-CB 3.8Å; A47-I193 HydrophobicContact CB-CD1 4.49Å; A47-I193 HydrophobicContact CB-CG2 3.75Å; Y52-I193 HydrophobicContact CD2-CD1 3.69Å; Y52-I193 HydrophobicContact CG-CD1 4.11Å; I190-I193 HydrophobicContact CG2-CD1 4.17Å; I190-I193 HydrophobicContact CG2-CG1 3.77Å
194D98.6Very high96.4Very high86 Ų8666.9 Ų66.946%0.4634%0.338SS..EExtended strand (participates in β ladder)trans-84.5133.6174.9-72.4-10.1000109.8V18 V19 H21V18-D194 CarbonylContact C-O 3.54Å; V18-D194 VanDerWaalsContact CA-O 3.22Å; V18-D194 WeakPolarHBondContact CA-O 3.43Å; V19-D194 HydrophobicContact CB-CB 4.46Å; V19-D194 PolarHBondContact N-O 3.48Å; V19-D194 PolarHBondContact O-N 2.75Å; H21-D194 IonicContact NE2-OD2 3.68Å; H21-D194 PolarHBondContact NE2-OD2 3.49Å
195V98.5Very high96.3Very high34 Ų3471.3 Ų71.321%0.20636%0.36CS..EExtended strand (participates in β ladder)trans-113.1119.9179.4-175.50000109.9I16 V18 V44 A47 K48 E197I16-V195 HydrophobicContact CG2-CG1 3.65Å; V18-V195 HydrophobicContact CG1-CB 4.4Å; V18-V195 HydrophobicContact CG1-CG1 4.18Å; V18-V195 HydrophobicContact CG1-CG2 4.06Å; V44-V195 HydrophobicContact CG1-CG1 3.94Å; V44-V195 HydrophobicContact CG1-CG2 4.4Å; V44-V195 HydrophobicContact CG2-CG1 4.33Å; A47-V195 HydrophobicContact CB-CG2 3.93Å; K48-V195 HydrophobicContact CG-CB 4.32Å; K48-V195 HydrophobicContact CG-CG2 4.06Å; V195-E197 HydrophobicContact CG1-CG 4.1Å
196E94.4Very high96.2Very high94 Ų9468.8 Ų68.844%0.43935%0.346SS..EExtended strand (participates in β ladder)trans-110.3106176.8-66.7175.5-134.900109.4K17K17-E196 HydrophobicContact CB-CB 4.07Å; K17-E196 WeakPolarHBondContact CD-OE2 3.28Å; K17-E196 PolarHBondContact N-O 3.01Å; K17-E196 IonicContact NZ-OE1 3.81Å; K17-E196 PolarHBondContact NZ-OE1 3.04Å; K17-E196 IonicContact NZ-OE2 3.53Å; K17-E196 PolarHBondContact NZ-OE2 2.91Å; K17-E196 PolarHBondContact O-N 3.2Å
197E76.4Confident96.1Very high179 Ų17961.2 Ų61.284%0.83631%0.313SS*.  trans-100.10177.8-71.6170.8157.200113I16 K48 V195I16-E197 HydrophobicContact CD1-CG 4.25Å; I16-E197 HydrophobicContact CG1-CG 4.25Å; I16-E197 HydrophobicContact CG2-CG 3.98Å; K48-E197 IonicContact NZ-OE1 2.64Å; K48-E197 PolarHBondContact NZ-OE1 2.81Å; K48-E197 IonicContact NZ-OE2 2.67Å; K48-E197 PolarHBondContact NZ-OE2 3.39Å; V195-E197 HydrophobicContact CG1-CG 4.1Å

Retrieved 197 of 197 residues in 40.7 ms (Link to these results)

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