A0A3Q0KVJ5_SCHMA Loading...

Peptidyl-prolyl cis-trans isomerase

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

AlphaFold DB , UniProt , Accession A0A3Q0KVJ5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 445 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M82.5Confident94Very high57 Ų5735.6 Ų35.628%0.28120%0.2SC..  0145.90-61.482.716400108.9D15 L16 C18 P165M1-D15 PolarHBondContact N-OD1 3.46Å; M1-D15 WeakPolarHBondContact O-CA 3.39Å; M1-D15 VanDerWaalsContact O-OD1 3.14Å; M1-L16 PolarHBondContact N-O 3.38Å; M1-L16 WeakPolarHBondContact O-CB 3.25Å; M1-L16 PolarHBondContact O-N 3.22Å; M1-C18 HydrophobicContact CE-CB 3.67Å; M1-C18 HydrophobicContact SD-CB 3.28Å; M1-C18 WeakPolarHBondContact SD-CB 3.37Å; M1-C18 PolarHBondContact SD-SG 2.62Å; M1-P165 HydrophobicContact CB-CG 4.44Å; M1-P165 HydrophobicContact CE-CB 3.47Å; M1-P165 VanDerWaalsContact CE-CB 3.47Å; M1-P165 HydrophobicContact CE-CG 3.61Å; M1-P165 HydrophobicContact CG-CB 4.02Å; M1-P165 HydrophobicContact CG-CG 3.67Å; M1-P165 HydrophobicContact SD-CB 4.41Å; M1-P165 HydrophobicContact SD-CG 4.02Å
2A92.4Very high94.2Very high20 Ų2032.8 Ų32.817%0.16518%0.184CC..EExtended strand (participates in β ladder)trans-118.3143-162.700000116V13 L14 I162 D163A2-V13 HydrophobicContact CB-CG1 4.09Å; A2-L14 CarbonylContact C-O 3.55Å; A2-L14 WeakPolarHBondContact CA-O 3.19Å; A2-I162 HydrophobicContact CB-CB 4.17Å; A2-I162 HydrophobicContact CB-CD1 3.93Å; A2-I162 WeakPolarHBondContact O-CB 3.36Å; A2-I162 PolarHBondContact O-N 2.94Å; A2-D163 PolarHBondContact O-N 3.29Å
3V96.6Very high94.5Very high0 Ų031.9 Ų31.90%018%0.18CC..EExtended strand (participates in β ladder)trans-129127.8171.3179.30000109.1L5 L14 L16 F28 I29 C32 I160 V161V3-L5 HydrophobicContact CG1-CD2 3.91Å; V3-L14 PolarHBondContact N-O 3.24Å; V3-L14 PolarHBondContact O-N 3.25Å; V3-L16 HydrophobicContact CG2-CD1 3.85Å; V3-F28 HydrophobicContact CB-CE1 4.17Å; V3-F28 HydrophobicContact CG1-CE1 4.14Å; V3-F28 HydrophobicContact CG2-CD1 4.43Å; V3-F28 HydrophobicContact CG2-CE1 4.17Å; V3-I29 HydrophobicContact CG2-CG1 4.19Å; V3-C32 HydrophobicContact CG1-CB 4.39Å; V3-I160 WeakPolarHBondContact CA-O 3.42Å; V3-V161 HydrophobicContact CG2-CG2 4.35Å
4L96.5Very high94.7Very high28 Ų2829.6 Ų29.615%0.14717%0.167CC..EExtended strand (participates in β ladder)trans-91.3126173.1170.967.3000109.6Q11 V13 T159 I160 I162L4-Q11 HydrophobicContact CD1-CB 4.08Å; L4-V13 HydrophobicContact CD1-CG2 3.91Å; L4-T159 WeakPolarHBondContact O-CA 3.42Å; L4-I160 HydrophobicContact CB-CB 4.23Å; L4-I160 HydrophobicContact CD2-CB 4.48Å; L4-I160 HydrophobicContact CD2-CD1 4.08Å; L4-I160 PolarHBondContact N-O 2.82Å; L4-I160 PolarHBondContact O-N 2.94Å; L4-I162 HydrophobicContact CB-CD1 4.13Å; L4-I162 HydrophobicContact CB-CG1 4.35Å
5L96.7Very high94.9Very high0 Ų030.7 Ų30.70%017%0.172CC..EExtended strand (participates in β ladder)trans-107123.6170.7-52.8-173.5000109.2V3 T7 Q11 L12 L14 F108 T159V3-L5 HydrophobicContact CG1-CD2 3.91Å; L5-T7 HydrophobicContact CB-CG2 4.34Å; L5-Q11 WeakPolarHBondContact O-CA 3.32Å; L5-L12 HydrophobicContact CB-CD1 4.15Å; L5-L12 HydrophobicContact CB-CG 4.08Å; L5-L12 HydrophobicContact CD1-CD1 4.08Å; L5-L12 HydrophobicContact CG-CD1 4.24Å; L5-L12 PolarHBondContact N-O 2.97Å; L5-L12 PolarHBondContact O-N 3.14Å; L5-L14 HydrophobicContact CD1-CD1 3.66Å; L5-L14 HydrophobicContact CD1-CG 4.36Å; L5-L14 HydrophobicContact CG-CD1 4.1Å; L5-L14 HydrophobicContact CG-CG 4.44Å; L5-F108 HydrophobicContact CD1-CZ 4.43Å; L5-T159 HydrophobicContact CD2-CG2 3.4Å; L5-T159 VanDerWaalsContact CD2-CG2 3.4Å
6E95.7Very high95Very high59 Ų5929.1 Ų29.128%0.27616%0.163SC..EExtended strand (participates in β ladder)trans-93.6119.8169.6-60.1-175.7155.900108.1Q11 I156 H157 H158E6-Q11 HydrophobicContact CG-CG 4.22Å; E6-I156 CarbonylContact O-C 3.55Å; E6-H157 PolarHBondContact O-N 3.25Å; E6-H158 HydrophobicContact CB-CB 4.25Å; E6-H158 PolarHBondContact N-O 3.28Å; E6-H158 PolarHBondContact O-N 3.48Å; E6-H158 WeakPolarHBondContact OE2-CB 3.18Å
7T95.6Very high95.1Very high9 Ų930.2 Ų30.26%0.05516%0.164CC..EExtended strand (participates in β ladder)trans-126165-176.376.60000111.4L5 L9 G10 L12 F42 F135 R155 I156 H157L5-T7 HydrophobicContact CB-CG2 4.34Å; T7-L9 PolarHBondContact O-N 3.38Å; T7-L9 VanDerWaalsContact O-N 3.09Å; T7-L9 PolarHBondContact OG1-N 2.93Å; T7-G10 WeakPolarHBondContact CA-O 3.41Å; T7-G10 WeakPolarHBondContact CB-O 3.28Å; T7-G10 PolarHBondContact N-O 2.75Å; T7-G10 PolarHBondContact O-N 3.13Å; T7-G10 VanDerWaalsContact O-N 3.1Å; T7-G10 PolarHBondContact OG1-N 2.78Å; T7-G10 PolarHBondContact OG1-O 3.32Å; T7-L12 HydrophobicContact CG2-CD2 3.99Å; T7-F42 HydrophobicContact CG2-CE2 4.43Å; T7-F135 HydrophobicContact CG2-CE2 4.03Å; T7-F135 WeakPolarHBondContact OG1-CD2 3.38Å; T7-F135 VanDerWaalsContact OG1-CE2 3.26Å; T7-F135 WeakPolarHBondContact OG1-CE2 3.31Å; T7-R155 CarbonylContact C-O 3.52Å; T7-R155 WeakPolarHBondContact CA-O 3.29Å; T7-R155 WeakPolarHBondContact CB-O 3.25Å; T7-I156 HydrophobicContact CG2-CG1 4.31Å; T7-H157 VanDerWaalsContact C-CD2 3.44Å
8S93.3Very high95.1Very high37 Ų3728.8 Ų28.826%0.25916%0.157SC..THydrogen-bonded Turntrans-58.9-21.6176.7-37.70000113.4R155 H157 E192S8-R155 PolarHBondContact N-O 3.36Å; S8-R155 PolarHBondContact OG-N 2.86Å; S8-R155 PolarHBondContact OG-O 3.3Å; S8-H157 WeakPolarHBondContact CA-NE2 3.38Å; S8-H157 PolarHBondContact N-NE2 2.6Å; S8-E192 WeakPolarHBondContact CB-OE2 3.21Å; S8-E192 PolarHBondContact OG-OE2 3.2Å
9L94.7Very high95.1Very high44 Ų4436.2 Ų36.223%0.2319%0.191CC..THydrogen-bonded Turntrans-102.82.6-178.3-62.3177.7000113.7T7 F135 K138 I139 V142 V154T7-L9 PolarHBondContact O-N 3.38Å; T7-L9 VanDerWaalsContact O-N 3.09Å; T7-L9 PolarHBondContact OG1-N 2.93Å; L9-F135 HydrophobicContact CB-CD2 3.88Å; L9-F135 HydrophobicContact CB-CE2 4.08Å; L9-F135 HydrophobicContact CD1-CE2 4.39Å; L9-K138 HydrophobicContact CB-CB 4.32Å; L9-K138 HydrophobicContact CB-CD 4.42Å; L9-K138 HydrophobicContact CD1-CB 4.25Å; L9-K138 VanDerWaalsContact O-CD 3.24Å; L9-K138 WeakPolarHBondContact O-CD 3.38Å; L9-K138 PolarHBondContact O-NZ 2.9Å; L9-K138 VanDerWaalsContact O-NZ 3.16Å; L9-I139 HydrophobicContact CD1-CB 3.77Å; L9-I139 HydrophobicContact CD1-CG1 4.08Å; L9-V142 HydrophobicContact CD1-CG2 4.06Å; L9-V154 HydrophobicContact CD1-CG1 3.84Å; L9-V154 HydrophobicContact CD1-CG2 4.13Å; L9-V154 HydrophobicContact CG-CG1 3.95Å; L9-V154 HydrophobicContact CG-CG2 4.43Å
10G94.2Very high95Very high25 Ų2538.1 Ų38.126%0.25820%0.198SC..EExtended strand (participates in β ladder)trans132.3-174.5-179.200000113.3T7T7-G10 WeakPolarHBondContact CA-O 3.41Å; T7-G10 WeakPolarHBondContact CB-O 3.28Å; T7-G10 PolarHBondContact N-O 2.75Å; T7-G10 PolarHBondContact O-N 3.13Å; T7-G10 VanDerWaalsContact O-N 3.1Å; T7-G10 PolarHBondContact OG1-N 2.78Å; T7-G10 PolarHBondContact OG1-O 3.32Å
11Q96Very high95Very high113 Ų11336.5 Ų36.553%0.52819%0.19SC..EExtended strand (participates in β ladder)trans-100.7141.9179.6-65.4-175.1-7.100110.3L4 L5 E6L4-Q11 HydrophobicContact CD1-CB 4.08Å; L5-Q11 WeakPolarHBondContact O-CA 3.32Å; E6-Q11 HydrophobicContact CG-CG 4.22Å
12L96.7Very high95.6Very high1 Ų136.4 Ų36.41%0.00519%0.193CC..EExtended strand (participates in β ladder)trans-139.9138.6175.665.3101.7000111.3L5 T7 L14 I129 E131 F135L5-L12 HydrophobicContact CB-CD1 4.15Å; L5-L12 HydrophobicContact CB-CG 4.08Å; L5-L12 HydrophobicContact CD1-CD1 4.08Å; L5-L12 HydrophobicContact CG-CD1 4.24Å; L5-L12 PolarHBondContact N-O 2.97Å; L5-L12 PolarHBondContact O-N 3.14Å; T7-L12 HydrophobicContact CG2-CD2 3.99Å; L12-L14 HydrophobicContact CD1-CD1 4.35Å; L12-L14 HydrophobicContact CD1-CD2 3.27Å; L12-L14 HydrophobicContact CD1-CG 3.7Å; L12-I129 HydrophobicContact CD1-CG1 4.41Å; L12-E131 CarbonylContact C-O 3.52Å; L12-E131 WeakPolarHBondContact CA-O 3.48Å; L12-F135 HydrophobicContact CD2-CB 4Å; L12-F135 HydrophobicContact CD2-CD1 3.52Å; L12-F135 HydrophobicContact CD2-CD2 3.72Å; L12-F135 HydrophobicContact CD2-CE1 3.85Å; L12-F135 HydrophobicContact CD2-CE2 4.03Å; L12-F135 HydrophobicContact CD2-CG 3.44Å; L12-F135 VanDerWaalsContact CD2-CG 3.44Å; L12-F135 HydrophobicContact CD2-CZ 4.09Å
13V97.4Very high95.7Very high22 Ų2240 Ų4013%0.13320%0.203CC..EExtended strand (participates in β ladder)trans-103.7120.5179.6-178.70000108.4A2 L4 I129 A130 E131 I162A2-V13 HydrophobicContact CB-CG1 4.09Å; L4-V13 HydrophobicContact CD1-CG2 3.91Å; V13-I129 CarbonylContact O-C 3.53Å; V13-A130 PolarHBondContact O-N 2.79Å; V13-E131 HydrophobicContact CB-CB 3.98Å; V13-E131 HydrophobicContact CB-CG 4.49Å; V13-E131 HydrophobicContact CG2-CB 4.03Å; V13-E131 PolarHBondContact N-O 3.21Å; V13-E131 PolarHBondContact O-N 2.82Å; V13-I162 HydrophobicContact CG1-CD1 4.14Å
14L97.8Very high95.6Very high0 Ų040 Ų400%020%0.203CC..EExtended strand (participates in β ladder)trans-97124.7176.2-58-173.9000109.9A2 V3 L5 L12 L16 F28 V94 Y128 I129A2-L14 CarbonylContact C-O 3.55Å; A2-L14 WeakPolarHBondContact CA-O 3.19Å; V3-L14 PolarHBondContact N-O 3.24Å; V3-L14 PolarHBondContact O-N 3.25Å; L5-L14 HydrophobicContact CD1-CD1 3.66Å; L5-L14 HydrophobicContact CD1-CG 4.36Å; L5-L14 HydrophobicContact CG-CD1 4.1Å; L5-L14 HydrophobicContact CG-CG 4.44Å; L12-L14 HydrophobicContact CD1-CD1 4.35Å; L12-L14 HydrophobicContact CD1-CD2 3.27Å; L12-L14 HydrophobicContact CD1-CG 3.7Å; L14-L16 HydrophobicContact CB-CD2 4.13Å; L14-F28 HydrophobicContact CD1-CE1 4.17Å; L14-F28 HydrophobicContact CD1-CZ 3.87Å; L14-V94 HydrophobicContact CD1-CG1 4.48Å; L14-V94 HydrophobicContact CD1-CG2 4.16Å; L14-V94 HydrophobicContact CD2-CG2 3.65Å; L14-V94 HydrophobicContact CG-CG2 4.46Å; L14-Y128 CarbonylContact C-O 3.56Å; L14-Y128 WeakPolarHBondContact CA-O 3.44Å; L14-I129 HydrophobicContact CD2-CB 4.41Å; L14-I129 HydrophobicContact CD2-CG1 3.64Å
15D97.2Very high95.6Very high45 Ų4538.6 Ų38.624%0.24120%0.196CC..EExtended strand (participates in β ladder)trans-97.8127.8166.8-172.724.7000109.9M1 G127 Y128 A130M1-D15 PolarHBondContact N-OD1 3.46Å; M1-D15 WeakPolarHBondContact O-CA 3.39Å; M1-D15 VanDerWaalsContact O-OD1 3.14Å; D15-G127 CarbonylContact O-C 3.6Å; D15-G127 WeakPolarHBondContact O-CA 3.28Å; D15-Y128 HydrophobicContact CB-CD1 4.25Å; D15-Y128 HydrophobicContact CB-CE1 3.62Å; D15-Y128 HydrophobicContact CB-CE2 4.32Å; D15-Y128 PolarHBondContact N-O 3.48Å; D15-Y128 PolarHBondContact O-N 3.06Å; D15-Y128 WeakPolarHBondContact OD2-CE1 3.25Å; D15-Y128 VanDerWaalsContact OD2-CZ 3.3Å; D15-Y128 PolarHBondContact OD2-OH 3.16Å; D15-A130 HydrophobicContact CB-CB 4.11Å
16L97.3Very high95.6Very high5 Ų539.9 Ų39.93%0.02620%0.203CC..EExtended strand (participates in β ladder)trans-108.6135.4-167.3-54.4-177.2000111.4M1 V3 L14 C18 F28 I29 F126M1-L16 PolarHBondContact N-O 3.38Å; M1-L16 WeakPolarHBondContact O-CB 3.25Å; M1-L16 PolarHBondContact O-N 3.22Å; V3-L16 HydrophobicContact CG2-CD1 3.85Å; L14-L16 HydrophobicContact CB-CD2 4.13Å; L16-C18 PolarHBondContact O-N 3.33Å; L16-F28 HydrophobicContact CD1-CD1 3.84Å; L16-F28 HydrophobicContact CD1-CE1 4.36Å; L16-F28 HydrophobicContact CD2-CD1 4.37Å; L16-F28 HydrophobicContact CD2-CE1 4.44Å; L16-I29 HydrophobicContact CD1-CD1 3.89Å; L16-I29 HydrophobicContact CD1-CG1 3.59Å; L16-F126 WeakPolarHBondContact CA-O 3.42Å; L16-F126 HydrophobicContact CD2-CD2 3.9Å; L16-F126 HydrophobicContact CD2-CE2 3.81Å
17Y96.3Very high95.6Very high48 Ų4837.1 Ų37.119%0.18819%0.19CC..  trans-76.863.9176.1-61.1-49000111.2E19 E20 K21 C25 I86 V125 F126 Y128Y17-E19 VanDerWaalsContact C-N 3.31Å; Y17-E19 PolarHBondContact O-N 2.89Å; Y17-E20 WeakPolarHBondContact CA-OE2 3.37Å; Y17-E20 WeakPolarHBondContact CB-OE2 3.45Å; Y17-E20 PolarHBondContact O-N 3.24Å; Y17-K21 WeakPolarHBondContact O-CA 3.29Å; Y17-K21 WeakPolarHBondContact O-CB 3.5Å; Y17-K21 PolarHBondContact O-N 2.9Å; Y17-C25 VanDerWaalsContact C-SG 3.58Å; Y17-C25 PolarHBondContact O-SG 3.41Å; Y17-C25 VanDerWaalsContact O-SG 3.39Å; Y17-I86 HydrophobicContact CD2-CD1 3.78Å; Y17-I86 HydrophobicContact CE2-CD1 4.2Å; Y17-I86 HydrophobicContact CE2-CG2 4.36Å; Y17-I86 HydrophobicContact CG-CD1 4.22Å; Y17-V125 HydrophobicContact CD2-CG1 4.38Å; Y17-V125 HydrophobicContact CE2-CG1 4.03Å; Y17-F126 PolarHBondContact N-O 3.27Å; Y17-Y128 AromaticContact CE1-CD1 3.88Å; Y17-Y128 HydrophobicContact CE1-CD1 3.88Å; Y17-Y128 HydrophobicContact CE1-CE1 4Å; Y17-Y128 HydrophobicContact CE2-CD1 4.41Å; Y17-Y128 AromaticContact CZ-CD1 3.63Å; Y17-Y128 WeakPolarHBondContact OH-CD1 3.32Å
18C94.6Very high95.6Very high6 Ų636.7 Ų36.74%0.04119%0.188CC..THydrogen-bonded Turntrans-72.4-23.9-173.8-60.30000113.5M1 L16 P22 C25 P165 F166M1-C18 HydrophobicContact CE-CB 3.67Å; M1-C18 HydrophobicContact SD-CB 3.28Å; M1-C18 WeakPolarHBondContact SD-CB 3.37Å; M1-C18 PolarHBondContact SD-SG 2.62Å; L16-C18 PolarHBondContact O-N 3.33Å; C18-P22 VanDerWaalsContact O-CA 3.28Å; C18-P22 WeakPolarHBondContact O-CA 3.25Å; C18-P22 WeakPolarHBondContact O-CB 3.36Å; C18-C25 HydrophobicContact CB-CB 4.12Å; C18-C25 WeakPolarHBondContact SG-CB 3.46Å; C18-P165 HydrophobicContact CB-CG 4.23Å; C18-F166 HydrophobicContact CB-CE2 4.07Å; C18-F166 HydrophobicContact CB-CZ 3.72Å
19E94.5Very high95.7Very high169 Ų16934.9 Ų34.979%0.7918%0.175SC*.THydrogen-bonded Turntrans-74-40.8175.4-63.4-173.8-179.300110.7Y17Y17-E19 VanDerWaalsContact C-N 3.31Å; Y17-E19 PolarHBondContact O-N 2.89Å
20E94.5Very high95.6Very high74 Ų7432.9 Ų32.935%0.34617%0.165SC..THydrogen-bonded Turntrans-82.8-34.4-177.6-58.789159.300112.9Y17 P22 P84 I86Y17-E20 WeakPolarHBondContact CA-OE2 3.37Å; Y17-E20 WeakPolarHBondContact CB-OE2 3.45Å; Y17-E20 PolarHBondContact O-N 3.24Å; E20-P22 VanDerWaalsContact C-CD 3.45Å; E20-P84 HydrophobicContact CB-CG 3.73Å; E20-P84 HydrophobicContact CG-CG 3.81Å; E20-I86 HydrophobicContact CB-CD1 4.43Å
21K94.4Very high95.7Very high5 Ų531.7 Ų31.72%0.02215%0.152CC..  trans-128.858-174.9-53.2-63.4174.9-168.10112.2Y17 R23 T24 C25 E81 K83 P84 T124 V125 F126Y17-K21 WeakPolarHBondContact O-CA 3.29Å; Y17-K21 WeakPolarHBondContact O-CB 3.5Å; Y17-K21 PolarHBondContact O-N 2.9Å; K21-R23 PolarHBondContact O-N 3.31Å; K21-T24 PolarHBondContact O-N 3.01Å; K21-C25 VanDerWaalsContact O-CB 3.26Å; K21-C25 WeakPolarHBondContact O-CB 3.42Å; K21-C25 PolarHBondContact O-N 3.23Å; K21-C25 PolarHBondContact O-SG 3.37Å; K21-E81 VanDerWaalsContact CA-OE2 3.29Å; K21-E81 WeakPolarHBondContact CA-OE2 2.98Å; K21-E81 HydrophobicContact CD-CB 3.79Å; K21-E81 PolarHBondContact NZ-O 2.88Å; K21-K83 VanDerWaalsContact NZ-C 3.29Å; K21-K83 PolarHBondContact NZ-O 2.93Å; K21-P84 PolarHBondContact NZ-O 3.49Å; K21-T124 HydrophobicContact CD-CG2 3.8Å; K21-T124 HydrophobicContact CG-CG2 4.42Å; K21-V125 WeakPolarHBondContact CG-O 3.3Å; K21-F126 HydrophobicContact CB-CB 4.3Å; K21-F126 HydrophobicContact CG-CB 4.45Å
22P95.2Very high95.6Very high54 Ų5426.3 Ų26.335%0.35113%0.127SC..Hα-helixtrans-61.1-41.1-171.723.4-34.2000113.3C18 E20 T26 E81 F166C18-P22 VanDerWaalsContact O-CA 3.28Å; C18-P22 WeakPolarHBondContact O-CA 3.25Å; C18-P22 WeakPolarHBondContact O-CB 3.36Å; E20-P22 VanDerWaalsContact C-CD 3.45Å; P22-T26 WeakPolarHBondContact O-CB 3.16Å; P22-T26 PolarHBondContact O-N 2.99Å; P22-T26 PolarHBondContact O-OG1 2.9Å; P22-E81 VanDerWaalsContact CD-OE1 3.27Å; P22-E81 WeakPolarHBondContact CD-OE1 3.48Å; P22-E81 WeakPolarHBondContact CG-OE1 3.42Å; P22-F166 HydrophobicContact CB-CE1 4.12Å; P22-F166 HydrophobicContact CB-CZ 4.36Å; P22-F166 WeakPolarHBondContact O-CZ 3.13Å
23R94.2Very high95.3Very high95 Ų9528.9 Ų28.936%0.35814%0.138SC..Hα-helixtrans-69.2-41.7-178.1-167.3-179.2179.9-173.61.4111K21 N27 F67 F78 D79 E81K21-R23 PolarHBondContact O-N 3.31Å; R23-N27 WeakPolarHBondContact O-CB 3.41Å; R23-N27 PolarHBondContact O-N 3.41Å; R23-F67 HydrophobicContact CG-CE2 3.87Å; R23-F67 HydrophobicContact CG-CZ 3.62Å; R23-F78 HydrophobicContact CG-CD2 4.04Å; R23-F78 HydrophobicContact CG-CE2 4.46Å; R23-D79 IonicContact CZ-OD2 3.83Å; R23-D79 IonicContact NH1-OD2 3.03Å; R23-D79 PolarHBondContact NH1-OD2 3.26Å; R23-D79 IonicContact NH2-OD2 3.66Å; R23-E81 VanDerWaalsContact CB-CD 3.43Å; R23-E81 HydrophobicContact CB-CG 4.19Å; R23-E81 WeakPolarHBondContact CB-OE1 3.2Å; R23-E81 PolarHBondContact N-OE1 3.43Å; R23-E81 PolarHBondContact N-OE2 3.38Å
24T95.8Very high95Very high0 Ų029.5 Ų29.50%014%0.14CC..Hα-helixtrans-68.4-46.4179.9-51.90000111.4K21 N27 F28 F78 E81 M96 F126K21-T24 PolarHBondContact O-N 3.01Å; T24-N27 WeakPolarHBondContact O-CB 3.48Å; T24-N27 PolarHBondContact O-N 3.18Å; T24-F28 PolarHBondContact O-N 3.34Å; T24-F78 HydrophobicContact CG2-CZ 4.3Å; T24-E81 WeakPolarHBondContact CB-OE2 3.39Å; T24-E81 PolarHBondContact N-OE2 3.36Å; T24-E81 PolarHBondContact OG1-OE2 3.25Å; T24-M96 HydrophobicContact CG2-CB 4.48Å; T24-M96 HydrophobicContact CG2-CG 3.34Å; T24-M96 HydrophobicContact CG2-SD 4.35Å; T24-F126 HydrophobicContact CG2-CB 3.61Å; T24-F126 HydrophobicContact CG2-CD1 4.02Å; T24-F126 HydrophobicContact CG2-CD2 4.47Å; T24-F126 HydrophobicContact CG2-CG 3.79Å
25C96.2Very high94.6Very high0 Ų031.4 Ų31.40%015%0.149CC..Hα-helixtrans-65.3-40.5176.7-68.80000111.7Y17 C18 K21 N27 F28 I29 F166Y17-C25 VanDerWaalsContact C-SG 3.58Å; Y17-C25 PolarHBondContact O-SG 3.41Å; Y17-C25 VanDerWaalsContact O-SG 3.39Å; C18-C25 HydrophobicContact CB-CB 4.12Å; C18-C25 WeakPolarHBondContact SG-CB 3.46Å; K21-C25 VanDerWaalsContact O-CB 3.26Å; K21-C25 WeakPolarHBondContact O-CB 3.42Å; K21-C25 PolarHBondContact O-N 3.23Å; K21-C25 PolarHBondContact O-SG 3.37Å; C25-N27 VanDerWaalsContact C-N 3.34Å; C25-N27 PolarHBondContact O-N 2.79Å; C25-F28 PolarHBondContact O-N 3.35Å; C25-I29 WeakPolarHBondContact O-CB 3.44Å; C25-I29 VanDerWaalsContact O-CG1 3.28Å; C25-I29 WeakPolarHBondContact O-CG1 3.39Å; C25-I29 PolarHBondContact O-N 3.13Å; C25-F166 HydrophobicContact CB-CE2 3.97Å; C25-F166 HydrophobicContact CB-CZ 4.15Å
26T95Very high94.4Very high26 Ų2630.2 Ų30.216%0.1614%0.141CC..Hα-helixtrans-57.3-48.6172.1-62.30000110.3P22 F28 K30 F166P22-T26 WeakPolarHBondContact O-CB 3.16Å; P22-T26 PolarHBondContact O-N 2.99Å; P22-T26 PolarHBondContact O-OG1 2.9Å; T26-F28 PolarHBondContact O-N 3.14Å; T26-K30 HydrophobicContact CG2-CG 3.97Å; T26-K30 VanDerWaalsContact O-CB 3.31Å; T26-K30 WeakPolarHBondContact O-CB 3.09Å; T26-K30 WeakPolarHBondContact O-CG 3.45Å; T26-K30 PolarHBondContact O-N 3.28Å; T26-F166 WeakPolarHBondContact OG1-CD1 3.19Å; T26-F166 WeakPolarHBondContact OG1-CD2 3.45Å; T26-F166 WeakPolarHBondContact OG1-CE1 3.18Å; T26-F166 WeakPolarHBondContact OG1-CG 3.29Å; T26-F166 WeakPolarHBondContact OG1-CZ 3.39Å
27N95.7Very high94.2Very high1 Ų130 Ų301%0.00514%0.14CC..Hα-helixtrans-55.8-51.3177.7176.467000111.8R23 T24 C25 L31 S65 F66 F67 F78 G105R23-N27 WeakPolarHBondContact O-CB 3.41Å; R23-N27 PolarHBondContact O-N 3.41Å; T24-N27 WeakPolarHBondContact O-CB 3.48Å; T24-N27 PolarHBondContact O-N 3.18Å; C25-N27 VanDerWaalsContact C-N 3.34Å; C25-N27 PolarHBondContact O-N 2.79Å; N27-L31 WeakPolarHBondContact O-CB 3.44Å; N27-L31 VanDerWaalsContact O-CG 3.24Å; N27-L31 WeakPolarHBondContact O-CG 3.33Å; N27-L31 PolarHBondContact O-N 3.07Å; N27-S65 VanDerWaalsContact OD1-CA 3.22Å; N27-S65 WeakPolarHBondContact OD1-CA 3.38Å; N27-S65 VanDerWaalsContact OD1-CB 3.3Å; N27-S65 WeakPolarHBondContact OD1-CB 3.21Å; N27-F66 PolarHBondContact OD1-N 2.95Å; N27-F67 HydrophobicContact CB-CE2 3.91Å; N27-F67 HydrophobicContact CB-CZ 4.35Å; N27-F78 HydrophobicContact CB-CE1 3.89Å; N27-F78 HydrophobicContact CB-CZ 3.99Å; N27-F78 WeakPolarHBondContact ND2-CE1 3.46Å; N27-G105 PolarHBondContact ND2-O 3.45Å
28F96.5Very high93.9Very high0 Ų027.8 Ų27.80%013%0.132CC..Hα-helixtrans-62.4-52.7-178-174.7-99000112.5V3 L14 L16 T24 C25 T26 K30 L31 C32 F37 F108 F126V3-F28 HydrophobicContact CB-CE1 4.17Å; V3-F28 HydrophobicContact CG1-CE1 4.14Å; V3-F28 HydrophobicContact CG2-CD1 4.43Å; V3-F28 HydrophobicContact CG2-CE1 4.17Å; L14-F28 HydrophobicContact CD1-CE1 4.17Å; L14-F28 HydrophobicContact CD1-CZ 3.87Å; L16-F28 HydrophobicContact CD1-CD1 3.84Å; L16-F28 HydrophobicContact CD1-CE1 4.36Å; L16-F28 HydrophobicContact CD2-CD1 4.37Å; L16-F28 HydrophobicContact CD2-CE1 4.44Å; T24-F28 PolarHBondContact O-N 3.34Å; C25-F28 PolarHBondContact O-N 3.35Å; T26-F28 PolarHBondContact O-N 3.14Å; F28-K30 VanDerWaalsContact C-N 3.33Å; F28-K30 PolarHBondContact O-N 3.05Å; F28-L31 PolarHBondContact O-N 2.89Å; F28-C32 PolarHBondContact O-N 3.02Å; F28-C32 PolarHBondContact O-SG 3.14Å; F28-F37 AromaticContact CD2-CE2 3.79Å; F28-F37 HydrophobicContact CD2-CE2 3.79Å; F28-F37 HydrophobicContact CD2-CZ 4.06Å; F28-F37 HydrophobicContact CE2-CD2 4.41Å; F28-F37 AromaticContact CE2-CE2 3.79Å; F28-F37 HydrophobicContact CE2-CE2 3.79Å; F28-F37 HydrophobicContact CE2-CZ 4.19Å; F28-F108 HydrophobicContact CD2-CD1 4.45Å; F28-F108 AromaticContact CE2-CD1 3.91Å; F28-F108 HydrophobicContact CE2-CD1 3.91Å; F28-F108 AromaticContact CE2-CE1 3.84Å; F28-F108 HydrophobicContact CE2-CE1 3.84Å; F28-F108 HydrophobicContact CE2-CG 4.34Å; F28-F108 HydrophobicContact CE2-CZ 4.2Å; F28-F126 HydrophobicContact CB-CD2 4.44Å; F28-F126 HydrophobicContact CB-CE2 3.84Å; F28-F126 HydrophobicContact CB-CZ 4.41Å; F28-F126 AromaticContact CD1-CE2 3.85Å; F28-F126 HydrophobicContact CD1-CE2 3.85Å; F28-F126 AromaticContact CD2-CE2 3.74Å; F28-F126 HydrophobicContact CD2-CE2 3.74Å; F28-F126 AromaticContact CD2-CZ 3.64Å; F28-F126 HydrophobicContact CD2-CZ 3.64Å; F28-F126 HydrophobicContact CE1-CE2 4.33Å; F28-F126 HydrophobicContact CE2-CE2 4.23Å; F28-F126 AromaticContact CE2-CZ 3.98Å; F28-F126 HydrophobicContact CE2-CZ 3.98Å; F28-F126 AromaticContact CG-CE2 3.52Å; F28-F126 HydrophobicContact CG-CE2 3.52Å; F28-F126 AromaticContact CG-CZ 3.95Å; F28-F126 HydrophobicContact CG-CZ 3.95Å; F28-F126 HydrophobicContact CZ-CE2 4.5Å
29I95.3Very high93.7Very high0 Ų030.8 Ų30.80%014%0.144CC..Hα-helixtrans-59.5-44.1-178.2-68.4172.7000111V3 L16 C25 C32 K33 V161 D164 F166V3-I29 HydrophobicContact CG2-CG1 4.19Å; L16-I29 HydrophobicContact CD1-CD1 3.89Å; L16-I29 HydrophobicContact CD1-CG1 3.59Å; C25-I29 WeakPolarHBondContact O-CB 3.44Å; C25-I29 VanDerWaalsContact O-CG1 3.28Å; C25-I29 WeakPolarHBondContact O-CG1 3.39Å; C25-I29 PolarHBondContact O-N 3.13Å; I29-C32 WeakPolarHBondContact O-CB 3.44Å; I29-C32 PolarHBondContact O-N 2.95Å; I29-K33 PolarHBondContact O-N 3.41Å; I29-V161 HydrophobicContact CG2-CG1 3.79Å; I29-V161 HydrophobicContact CG2-CG2 4.21Å; I29-D164 HydrophobicContact CG2-CB 4.06Å; I29-F166 HydrophobicContact CD1-CD2 4.02Å; I29-F166 HydrophobicContact CD1-CE2 3.9Å
30K93.8Very high93.6Very high1 Ų122.9 Ų22.90%0.00411%0.108CC..Hα-helixtrans-70.5-35-178.3-57.6-66.8177-1610111.4T26 F28 K33 M34 F66 D164 F166 D167 Y174T26-K30 HydrophobicContact CG2-CG 3.97Å; T26-K30 VanDerWaalsContact O-CB 3.31Å; T26-K30 WeakPolarHBondContact O-CB 3.09Å; T26-K30 WeakPolarHBondContact O-CG 3.45Å; T26-K30 PolarHBondContact O-N 3.28Å; F28-K30 VanDerWaalsContact C-N 3.33Å; F28-K30 PolarHBondContact O-N 3.05Å; K30-K33 PolarHBondContact O-N 3.04Å; K30-M34 WeakPolarHBondContact O-CG 3.37Å; K30-M34 PolarHBondContact O-N 3.44Å; K30-F66 HydrophobicContact CB-CB 4.23Å; K30-F66 HydrophobicContact CB-CD1 3.64Å; K30-F66 HydrophobicContact CB-CD2 3.48Å; K30-F66 VanDerWaalsContact CB-CD2 3.48Å; K30-F66 HydrophobicContact CB-CE1 3.71Å; K30-F66 HydrophobicContact CB-CE2 3.57Å; K30-F66 HydrophobicContact CB-CG 3.5Å; K30-F66 VanDerWaalsContact CB-CG 3.5Å; K30-F66 HydrophobicContact CB-CZ 3.66Å; K30-F66 HydrophobicContact CD-CE1 4.44Å; K30-F66 HydrophobicContact CD-CZ 4.32Å; K30-F66 HydrophobicContact CG-CD1 3.96Å; K30-F66 HydrophobicContact CG-CE1 3.74Å; K30-F66 HydrophobicContact CG-CE2 4.36Å; K30-F66 HydrophobicContact CG-CG 4.34Å; K30-F66 HydrophobicContact CG-CZ 3.94Å; K30-D164 IonicContact NZ-OD1 3.33Å; K30-D164 PolarHBondContact NZ-OD1 2.76Å; K30-D164 IonicContact NZ-OD2 2.69Å; K30-D164 PolarHBondContact NZ-OD2 2.83Å; K30-F166 PolarHBondContact NZ-O 3.37Å; K30-D167 WeakPolarHBondContact CE-O 3.41Å; K30-D167 PolarHBondContact NZ-O 3.46Å; K30-D167 VanDerWaalsContact NZ-O 3.1Å; K30-Y174 WeakPolarHBondContact CD-OH 3.2Å
31L94.3Very high93.6Very high0 Ų020.3 Ų20.30%010%0.096CC..Hα-helixtrans-63.6-39.9170.4-72.9176.3000112.2N27 F28 M34 K35 H36 F37 F66N27-L31 WeakPolarHBondContact O-CB 3.44Å; N27-L31 VanDerWaalsContact O-CG 3.24Å; N27-L31 WeakPolarHBondContact O-CG 3.33Å; N27-L31 PolarHBondContact O-N 3.07Å; F28-L31 PolarHBondContact O-N 2.89Å; L31-M34 CarbonylContact O-C 3.56Å; L31-M34 PolarHBondContact O-N 3.05Å; L31-K35 PolarHBondContact O-N 2.88Å; L31-H36 HydrophobicContact CB-CB 4.04Å; L31-H36 HydrophobicContact CD2-CB 3.96Å; L31-H36 VanDerWaalsContact O-CB 3.31Å; L31-H36 WeakPolarHBondContact O-CB 3.41Å; L31-H36 PolarHBondContact O-N 3.06Å; L31-F37 HydrophobicContact CB-CD2 4.3Å; L31-F37 HydrophobicContact CB-CE2 3.58Å; L31-F37 HydrophobicContact CB-CZ 3.89Å; L31-F37 HydrophobicContact CD1-CE1 4.5Å; L31-F37 HydrophobicContact CD1-CE2 4.33Å; L31-F37 HydrophobicContact CD1-CZ 3.77Å; L31-F37 HydrophobicContact CG-CZ 4.49Å; L31-F66 HydrophobicContact CD2-CB 4.09Å; L31-F66 HydrophobicContact CG-CB 4.04Å
32C94.1Very high93.6Very high0 Ų020.1 Ų20.10%010%0.095CC..Hα-helixtrans-60.5-44.3172.1-660000111.8V3 F28 I29 M34 K35 T159 V161V3-C32 HydrophobicContact CG1-CB 4.39Å; F28-C32 PolarHBondContact O-N 3.02Å; F28-C32 PolarHBondContact O-SG 3.14Å; I29-C32 WeakPolarHBondContact O-CB 3.44Å; I29-C32 PolarHBondContact O-N 2.95Å; C32-M34 VanDerWaalsContact C-N 3.28Å; C32-M34 PolarHBondContact O-N 3.36Å; C32-K35 PolarHBondContact O-N 3.41Å; C32-T159 WeakPolarHBondContact CA-OG1 3.18Å; C32-T159 PolarHBondContact O-OG1 3.45Å; C32-T159 VanDerWaalsContact O-OG1 3.1Å; C32-V161 HydrophobicContact CB-CG2 3.65Å
33K91.8Very high93.5Very high55 Ų5518.3 Ų18.324%0.2398%0.082CC..Hα-helixtrans-62.7-34.9175-71.2-167.8168.9-174.10112.6I29 K30 K35 V161 D164 Y174I29-K33 PolarHBondContact O-N 3.41Å; K30-K33 PolarHBondContact O-N 3.04Å; K33-K35 PolarHBondContact O-N 3.4Å; K33-V161 HydrophobicContact CG-CB 4.35Å; K33-V161 HydrophobicContact CG-CG2 3.8Å; K33-D164 WeakPolarHBondContact CE-OD2 3.42Å; K33-D164 VanDerWaalsContact NZ-CB 3.34Å; K33-D164 IonicContact NZ-OD2 2.62Å; K33-D164 PolarHBondContact NZ-OD2 3.28Å; K33-Y174 HydrophobicContact CB-CD1 3.55Å; K33-Y174 HydrophobicContact CB-CD2 4.45Å; K33-Y174 HydrophobicContact CB-CE1 3.58Å; K33-Y174 HydrophobicContact CB-CE2 4.45Å; K33-Y174 HydrophobicContact CB-CG 4.02Å; K33-Y174 HydrophobicContact CD-CE2 4.13Å
34M89.6Confident93.6Very high35 Ų3514.8 Ų14.817%0.1727%0.072CC..THydrogen-bonded Turntrans-75.20.6174-70.1-169.969.600114.1K30 L31 C32 H36 F66 Y69 I172 Y174K30-M34 WeakPolarHBondContact O-CG 3.37Å; K30-M34 PolarHBondContact O-N 3.44Å; L31-M34 CarbonylContact O-C 3.56Å; L31-M34 PolarHBondContact O-N 3.05Å; C32-M34 VanDerWaalsContact C-N 3.28Å; C32-M34 PolarHBondContact O-N 3.36Å; M34-H36 PolarHBondContact O-N 2.94Å; M34-F66 HydrophobicContact CG-CE2 4.42Å; M34-F66 HydrophobicContact SD-CD2 3.59Å; M34-F66 VanDerWaalsContact SD-CD2 3.59Å; M34-F66 HydrophobicContact SD-CE2 3.66Å; M34-Y69 HydrophobicContact CE-CD1 3.87Å; M34-Y69 HydrophobicContact CE-CD2 3.64Å; M34-Y69 HydrophobicContact CE-CE1 3.7Å; M34-Y69 HydrophobicContact CE-CE2 3.47Å; M34-Y69 VanDerWaalsContact CE-CE2 3.47Å; M34-Y69 HydrophobicContact CE-CG 3.84Å; M34-Y69 VanDerWaalsContact CE-CZ 3.48Å; M34-Y69 HydrophobicContact SD-CD2 3.54Å; M34-Y69 VanDerWaalsContact SD-CD2 3.54Å; M34-Y69 HydrophobicContact SD-CE2 3.68Å; M34-Y69 HydrophobicContact SD-CG 4.1Å; M34-I172 HydrophobicContact SD-CG2 4.37Å; M34-Y174 HydrophobicContact CG-CD1 3.67Å; M34-Y174 HydrophobicContact CG-CE1 3.74Å
35K90.9Very high93.6Very high41 Ų4114.9 Ų14.918%0.1787%0.073CC..THydrogen-bonded Turntrans56.429.2-175.4-52.7-61.1175.3-179.80112.6L31 C32 K33 F37 N38 H158 T159 P175 P178L31-K35 PolarHBondContact O-N 2.88Å; C32-K35 PolarHBondContact O-N 3.41Å; K33-K35 PolarHBondContact O-N 3.4Å; K35-F37 VanDerWaalsContact C-N 3.28Å; K35-F37 PolarHBondContact O-N 2.93Å; K35-N38 WeakPolarHBondContact CA-OD1 3.46Å; K35-N38 HydrophobicContact CB-CB 4.43Å; K35-N38 WeakPolarHBondContact CB-OD1 3.37Å; K35-N38 WeakPolarHBondContact O-CB 3.46Å; K35-N38 PolarHBondContact O-N 3.35Å; K35-H158 PolarHBondContact NZ-CE1 3Å; K35-H158 VanDerWaalsContact NZ-CE1 3.3Å; K35-H158 PolarHBondContact NZ-NE2 3.36Å; K35-T159 PolarHBondContact NZ-O 3.35Å; K35-P175 HydrophobicContact CB-CG 4.44Å; K35-P175 HydrophobicContact CG-CG 4.15Å; K35-P178 HydrophobicContact CB-CB 4.4Å
36H91.6Very high93.6Very high19 Ų1919.1 Ų19.19%0.0889%0.092CC..THydrogen-bonded Turntrans-65.7-32.9-177.4-173.882.9000112.2L31 M34 C40 P56 W64L31-H36 HydrophobicContact CB-CB 4.04Å; L31-H36 HydrophobicContact CD2-CB 3.96Å; L31-H36 VanDerWaalsContact O-CB 3.31Å; L31-H36 WeakPolarHBondContact O-CB 3.41Å; L31-H36 PolarHBondContact O-N 3.06Å; M34-H36 PolarHBondContact O-N 2.94Å; H36-C40 PolarHBondContact O-SG 2.79Å; H36-P56 WeakPolarHBondContact CE1-CG 3.42Å; H36-P56 WeakPolarHBondContact NE2-CG 3.3Å; H36-W64 AromaticContact CE1-CE2 3.75Å; H36-W64 AromaticContact CE1-CZ2 3.87Å; H36-W64 AromaticContact CE1-NE1 3.9Å
37F93.6Very high93.5Very high1 Ų122.7 Ų22.70%0.00411%0.106CC..THydrogen-bonded Turntrans-88.3-4.2-178.5-60.6-55000113.9F28 L31 K35 F39 C40 S106 F108 I156 T159F28-F37 AromaticContact CD2-CE2 3.79Å; F28-F37 HydrophobicContact CD2-CE2 3.79Å; F28-F37 HydrophobicContact CD2-CZ 4.06Å; F28-F37 HydrophobicContact CE2-CD2 4.41Å; F28-F37 AromaticContact CE2-CE2 3.79Å; F28-F37 HydrophobicContact CE2-CE2 3.79Å; F28-F37 HydrophobicContact CE2-CZ 4.19Å; L31-F37 HydrophobicContact CB-CD2 4.3Å; L31-F37 HydrophobicContact CB-CE2 3.58Å; L31-F37 HydrophobicContact CB-CZ 3.89Å; L31-F37 HydrophobicContact CD1-CE1 4.5Å; L31-F37 HydrophobicContact CD1-CE2 4.33Å; L31-F37 HydrophobicContact CD1-CZ 3.77Å; L31-F37 HydrophobicContact CG-CZ 4.49Å; K35-F37 VanDerWaalsContact C-N 3.28Å; K35-F37 PolarHBondContact O-N 2.93Å; F37-F39 PolarHBondContact O-N 3.42Å; F37-C40 VanDerWaalsContact CA-SG 3.58Å; F37-C40 VanDerWaalsContact O-CB 3.25Å; F37-C40 WeakPolarHBondContact O-CB 3.46Å; F37-C40 PolarHBondContact O-N 3.17Å; F37-C40 VanDerWaalsContact O-N 3.09Å; F37-S106 WeakPolarHBondContact CE1-O 3.49Å; F37-F108 HydrophobicContact CD1-CE1 4.06Å; F37-F108 HydrophobicContact CE1-CD1 4.17Å; F37-F108 AromaticContact CE1-CE1 3.88Å; F37-F108 HydrophobicContact CE1-CE1 3.88Å; F37-F108 HydrophobicContact CG-CE1 4.48Å; F37-F108 HydrophobicContact CZ-CD1 4.28Å; F37-F108 HydrophobicContact CZ-CE1 4.16Å; F37-I156 HydrophobicContact CB-CD1 4.48Å; F37-T159 HydrophobicContact CB-CG2 3.8Å
38N90.8Very high93.5Very high2 Ų227.6 Ų27.61%0.01113%0.132CC..THydrogen-bonded Turntrans-63.4132.9178.4-73.552.1000110.5K35 C40 I156 H157 H158 P178 I181K35-N38 WeakPolarHBondContact CA-OD1 3.46Å; K35-N38 HydrophobicContact CB-CB 4.43Å; K35-N38 WeakPolarHBondContact CB-OD1 3.37Å; K35-N38 WeakPolarHBondContact O-CB 3.46Å; K35-N38 PolarHBondContact O-N 3.35Å; N38-C40 PolarHBondContact O-N 2.87Å; N38-C40 VanDerWaalsContact O-N 3.14Å; N38-I156 CarbonylContact C-O 3.55Å; N38-H157 PolarHBondContact ND2-O 2.72Å; N38-H158 PolarHBondContact ND2-ND1 3.34Å; N38-P178 HydrophobicContact CB-CB 4.03Å; N38-P178 WeakPolarHBondContact ND2-CB 3.45Å; N38-I181 WeakPolarHBondContact O-CD1 3.08Å
39F90Very high93.4Very high68 Ų6830.5 Ų30.530%0.29815%0.147SC..THydrogen-bonded Turntrans55.114.4-171.7-48.6-80.7000115.8F37 L41 R155 I156 P178 I181F37-F39 PolarHBondContact O-N 3.42Å; F39-L41 PolarHBondContact O-N 3.34Å; F39-R155 PolarHBondContact O-NH1 3.37Å; F39-I156 WeakPolarHBondContact CA-O 3.46Å; F39-I156 PolarHBondContact N-O 3.5Å; F39-P178 HydrophobicContact CE2-CB 4.38Å; F39-P178 HydrophobicContact CE2-CG 4.44Å; F39-I181 HydrophobicContact CB-CD1 3.83Å; F39-I181 HydrophobicContact CD2-CD1 4.01Å; F39-I181 HydrophobicContact CG-CD1 4.38Å
40C92.9Very high93.5Very high4 Ų431.3 Ų31.33%0.02715%0.152CC..EExtended strand (participates in β ladder)trans-63.7136.4173.3-78.60000110.5H36 F37 N38 P56 R155 I156H36-C40 PolarHBondContact O-SG 2.79Å; F37-C40 VanDerWaalsContact CA-SG 3.58Å; F37-C40 VanDerWaalsContact O-CB 3.25Å; F37-C40 WeakPolarHBondContact O-CB 3.46Å; F37-C40 PolarHBondContact O-N 3.17Å; F37-C40 VanDerWaalsContact O-N 3.09Å; N38-C40 PolarHBondContact O-N 2.87Å; N38-C40 VanDerWaalsContact O-N 3.14Å; C40-P56 VanDerWaalsContact SG-CA 3.59Å; C40-R155 CarbonylContact O-C 3.55Å; C40-R155 VanDerWaalsContact O-CA 3.29Å; C40-R155 WeakPolarHBondContact O-CA 3.18Å; C40-I156 PolarHBondContact O-N 2.84Å
41L93.5Very high93.6Very high19 Ų1931.2 Ų31.210%0.09915%0.152CC..EExtended strand (participates in β ladder)trans-83.4146179.8-72.7151.2000110.7F39 H43 S53 N153 V154 R155F39-L41 PolarHBondContact O-N 3.34Å; L41-H43 VanDerWaalsContact C-N 3.31Å; L41-H43 PolarHBondContact O-N 3.34Å; L41-H43 VanDerWaalsContact O-N 3.1Å; L41-S53 PolarHBondContact O-OG 3.15Å; L41-N153 HydrophobicContact CD2-CB 3.79Å; L41-V154 WeakPolarHBondContact CA-O 3.44Å; L41-R155 HydrophobicContact CD2-CG 3.65Å; L41-R155 HydrophobicContact CG-CG 4.27Å
42F95.7Very high93.8Very high1 Ų133 Ų330%0.00416%0.16CC..  trans-74.990.5156.1-74.9-92.8000108.1T7 C44 V45 A51 Q52 I110 F135 I139 P150 V154 I156T7-F42 HydrophobicContact CG2-CE2 4.43Å; F42-C44 VanDerWaalsContact C-N 3.35Å; F42-V45 HydrophobicContact CB-CG2 4.15Å; F42-A51 HydrophobicContact CD1-CB 4.01Å; F42-A51 HydrophobicContact CE1-CB 4.24Å; F42-Q52 CarbonylContact C-O 3.54Å; F42-Q52 VanDerWaalsContact CA-O 3.32Å; F42-Q52 WeakPolarHBondContact CA-O 3.23Å; F42-I110 HydrophobicContact CE1-CD1 4.47Å; F42-F135 HydrophobicContact CE1-CE1 4.47Å; F42-F135 HydrophobicContact CE1-CZ 4.01Å; F42-F135 HydrophobicContact CE2-CE2 4.45Å; F42-F135 AromaticContact CE2-CZ 3.93Å; F42-F135 HydrophobicContact CE2-CZ 3.93Å; F42-F135 HydrophobicContact CZ-CE1 4.26Å; F42-F135 HydrophobicContact CZ-CE2 4.43Å; F42-F135 AromaticContact CZ-CZ 3.53Å; F42-F135 HydrophobicContact CZ-CZ 3.53Å; F42-I139 HydrophobicContact CB-CD1 4.29Å; F42-I139 HydrophobicContact CD1-CD1 3.62Å; F42-I139 HydrophobicContact CD2-CD1 4.25Å; F42-I139 HydrophobicContact CE1-CD1 3.95Å; F42-I139 HydrophobicContact CG-CD1 3.78Å; F42-I139 HydrophobicContact CZ-CD1 4.4Å; F42-P150 WeakPolarHBondContact O-CD 3.47Å; F42-V154 HydrophobicContact CB-CB 4.33Å; F42-V154 HydrophobicContact CD2-CB 4.3Å; F42-V154 HydrophobicContact CD2-CG1 3.75Å; F42-V154 HydrophobicContact CE2-CG1 4.35Å; F42-V154 HydrophobicContact CG-CG1 4.4Å; F42-V154 PolarHBondContact N-O 3.12Å; F42-I156 HydrophobicContact CE2-CD1 4.33Å; F42-I156 HydrophobicContact CE2-CG1 3.72Å; F42-I156 HydrophobicContact CZ-CD1 4.42Å; F42-I156 HydrophobicContact CZ-CG1 4.2Å
43H93.1Very high93.9Very high17 Ų1733 Ų338%0.07916%0.16CC..  trans-79.9-16.3-171.659-91000113.8L41 Q52 G60 R149L41-H43 VanDerWaalsContact C-N 3.31Å; L41-H43 PolarHBondContact O-N 3.34Å; L41-H43 VanDerWaalsContact O-N 3.1Å; H43-Q52 PolarHBondContact N-O 2.81Å; H43-Q52 PolarHBondContact NE2-NE2 2.79Å; H43-G60 WeakPolarHBondContact CD2-CA 3.26Å; H43-G60 WeakPolarHBondContact NE2-CA 3.4Å; H43-R149 WeakPolarHBondContact O-CD 3.24Å
44C95.3Very high93.9Very high20 Ų2030.4 Ų30.414%0.13515%0.148CC..EExtended strand (participates in β ladder)trans-143.9122.8173.8-169.40000110.4F42 Q52 G148F42-C44 VanDerWaalsContact C-N 3.35Å; C44-Q52 HydrophobicContact CB-CB 4.22Å; C44-Q52 PolarHBondContact O-N 2.86Å; C44-G148 CarbonylContact C-O 3.53Å; C44-G148 WeakPolarHBondContact CA-O 3.43Å
45V96.5Very high94.1Very high3 Ų328.8 Ų28.82%0.01814%0.14CC..EExtended strand (participates in β ladder)trans-127.7118.5175.71790000107.5F42 A51 L112 I139 G148 P150F42-V45 HydrophobicContact CB-CG2 4.15Å; V45-A51 HydrophobicContact CG2-CB 4.26Å; V45-L112 HydrophobicContact CG1-CD1 4.15Å; V45-I139 HydrophobicContact CG1-CG1 4.21Å; V45-I139 WeakPolarHBondContact CG1-O 3.35Å; V45-I139 HydrophobicContact CG2-CD1 4.14Å; V45-I139 HydrophobicContact CG2-CG1 4.09Å; V45-G148 PolarHBondContact N-O 2.73Å; V45-P150 HydrophobicContact CB-CG 4.3Å; V45-P150 HydrophobicContact CG2-CG 3.78Å
46Q95.4Very high94Very high89 Ų8929.3 Ų29.342%0.41615%0.148SC..EExtended strand (participates in β ladder)trans-113.3117.1176.8-67.8-175.6-14.600108.8N48 L49 V50Q46-N48 PolarHBondContact O-N 3.48Å; Q46-L49 HydrophobicContact CB-CB 3.84Å; Q46-L49 HydrophobicContact CB-CD1 4.13Å; Q46-L49 HydrophobicContact CB-CG 4.46Å; Q46-L49 PolarHBondContact O-N 2.79Å; Q46-V50 PolarHBondContact N-O 3.17Å; Q46-V50 PolarHBondContact O-N 3.13Å
47K94.3Very high93.8Very high101 Ų10131.6 Ų31.644%0.43917%0.166SC..THydrogen-bonded Turntrans-56.8131.8-176-61.5-163.2172.3-163.30111.1L49 N140 E141 V142K47-L49 PolarHBondContact O-N 3.11Å; K47-L49 VanDerWaalsContact O-N 3.17Å; K47-N140 VanDerWaalsContact CA-OD1 3.25Å; K47-N140 WeakPolarHBondContact CA-OD1 3.47Å; K47-N140 WeakPolarHBondContact CD-O 3.39Å; K47-N140 WeakPolarHBondContact CE-O 3.33Å; K47-N140 WeakPolarHBondContact CG-O 3.48Å; K47-E141 PolarHBondContact NZ-O 3.22Å; K47-V142 VanDerWaalsContact CE-O 3.28Å; K47-V142 WeakPolarHBondContact CE-O 3.41Å
48N93.8Very high93.5Very high104 Ų10432.2 Ų32.256%0.55617%0.173SC*.THydrogen-bonded Turntrans58.517.5-177.1-54-34.9000114.7Q46 G113 N140Q46-N48 PolarHBondContact O-N 3.48Å; N48-G113 WeakPolarHBondContact O-CA 3.49Å; N48-N140 PolarHBondContact N-OD1 3.37Å; N48-N140 PolarHBondContact OD1-ND2 3.03Å
49L95.4Very high93.3Very high60 Ų6036.7 Ų36.731%0.31420%0.201SC..THydrogen-bonded Turntrans-123.4-85.1178.3-63.2178.2000109.7Q46 K47 L112 L116Q46-L49 HydrophobicContact CB-CB 3.84Å; Q46-L49 HydrophobicContact CB-CD1 4.13Å; Q46-L49 HydrophobicContact CB-CG 4.46Å; Q46-L49 PolarHBondContact O-N 2.79Å; K47-L49 PolarHBondContact O-N 3.11Å; K47-L49 VanDerWaalsContact O-N 3.17Å; L49-L112 PolarHBondContact O-N 2.97Å; L49-L116 HydrophobicContact CD2-CD2 3.98Å; L49-L116 VanDerWaalsContact O-CD1 3.22Å; L49-L116 WeakPolarHBondContact O-CD1 3.37Å
50V96.7Very high93.2Very high17 Ų1734.6 Ų34.610%0.10320%0.198CC..EExtended strand (participates in β ladder)trans-147.1148.4-172.4-620000112.5Q46 F109 I110 L116 L119Q46-V50 PolarHBondContact N-O 3.17Å; Q46-V50 PolarHBondContact O-N 3.13Å; V50-F109 HydrophobicContact CB-CB 4.19Å; V50-F109 HydrophobicContact CB-CD2 3.83Å; V50-F109 HydrophobicContact CB-CG 4.22Å; V50-F109 HydrophobicContact CG1-CD2 3.41Å; V50-F109 VanDerWaalsContact CG1-CD2 3.41Å; V50-F109 HydrophobicContact CG1-CE2 3.69Å; V50-F109 HydrophobicContact CG1-CG 4.17Å; V50-I110 CarbonylContact C-O 3.49Å; V50-I110 WeakPolarHBondContact CA-O 3.33Å; V50-L116 HydrophobicContact CG1-CD1 4.39Å; V50-L119 HydrophobicContact CG1-CD1 4.09Å
51A97.4Very high92.9Very high0 Ų045.1 Ų45.10%024%0.237CC..EExtended strand (participates in β ladder)trans-112.8113.7165.500000109.5F42 V45 F109 I110 L112 I139F42-A51 HydrophobicContact CD1-CB 4.01Å; F42-A51 HydrophobicContact CE1-CB 4.24Å; V45-A51 HydrophobicContact CG2-CB 4.26Å; A51-F109 CarbonylContact O-C 3.54Å; A51-F109 WeakPolarHBondContact O-CA 3.43Å; A51-F109 WeakPolarHBondContact O-CB 3.35Å; A51-I110 PolarHBondContact N-O 3.43Å; A51-I110 PolarHBondContact O-N 2.89Å; A51-L112 HydrophobicContact CB-CD1 4.09Å; A51-L112 HydrophobicContact CB-CD2 4.13Å; A51-L112 HydrophobicContact CB-CG 4.26Å; A51-I139 HydrophobicContact CB-CD1 3.72Å; A51-I139 HydrophobicContact CB-CG1 4.3Å; A51-I139 HydrophobicContact CB-CG2 4.36Å
52Q97Very high92.7Very high37 Ų3745.1 Ų45.117%0.17324%0.242CC..EExtended strand (participates in β ladder)trans-102.6135.4-174.2-169.7-178.3-18.500111.9F42 H43 C44 V97 F108 F109F42-Q52 CarbonylContact C-O 3.54Å; F42-Q52 VanDerWaalsContact CA-O 3.32Å; F42-Q52 WeakPolarHBondContact CA-O 3.23Å; H43-Q52 PolarHBondContact N-O 2.81Å; H43-Q52 PolarHBondContact NE2-NE2 2.79Å; C44-Q52 HydrophobicContact CB-CB 4.22Å; C44-Q52 PolarHBondContact O-N 2.86Å; Q52-V97 HydrophobicContact CG-CG2 3.9Å; Q52-F108 WeakPolarHBondContact CA-O 3.39Å; Q52-F109 HydrophobicContact CB-CB 4.15Å; Q52-F109 HydrophobicContact CG-CB 4.38Å
53S96Very high92.4Very high0 Ų045.1 Ų45.10%024%0.242CC..EExtended strand (participates in β ladder)trans-145.2-166.9178-1690000110.4L41 Q107 F108 I156L41-S53 PolarHBondContact O-OG 3.15Å; S53-Q107 WeakPolarHBondContact O-CA 3.44Å; S53-F108 PolarHBondContact N-O 2.96Å; S53-F108 PolarHBondContact O-N 2.92Å; S53-F108 VanDerWaalsContact O-O 3.05Å; S53-I156 WeakPolarHBondContact OG-CD1 3.35Å
54G93.1Very high92.5Very high0 Ų048.1 Ų48.10%025%0.253CS..  trans88.614.9174.800000115.2S106G54-S106 CarbonylContact O-C 3.59Å; G54-S106 WeakPolarHBondContact O-CB 3.23Å; G54-S106 PolarHBondContact O-OG 3.47Å
55D93Very high92.5Very high1 Ų147.1 Ų47.11%0.00525%0.246CC..  trans-107.1106.5168.6-178.33.1000110.7S57 G58 T59 G60 R61 G62 G63 Q107D55-S57 PolarHBondContact O-N 3.36Å; D55-S57 VanDerWaalsContact O-N 3.14Å; D55-S57 WeakPolarHBondContact OD1-CB 3.14Å; D55-S57 PolarHBondContact OD1-N 2.94Å; D55-S57 PolarHBondContact OD1-OG 2.81Å; D55-S57 PolarHBondContact OD2-OG 2.92Å; D55-G58 PolarHBondContact O-N 2.95Å; D55-T59 PolarHBondContact OD2-N 2.75Å; D55-T59 PolarHBondContact OD2-OG1 3.39Å; D55-G60 VanDerWaalsContact OD2-CA 3.31Å; D55-G60 WeakPolarHBondContact OD2-CA 3.32Å; D55-G60 PolarHBondContact OD2-N 3.41Å; D55-R61 PolarHBondContact OD2-N 3.19Å; D55-R61 VanDerWaalsContact OD2-N 3.14Å; D55-G62 VanDerWaalsContact OD1-C 3.31Å; D55-G62 WeakPolarHBondContact OD1-CA 3.32Å; D55-G62 WeakPolarHBondContact OD2-CA 3.32Å; D55-G62 PolarHBondContact OD2-N 3.46Å; D55-G63 PolarHBondContact OD1-N 2.68Å; D55-Q107 HydrophobicContact CB-CG 4.14Å
56P89.3Confident92.3Very high52 Ų5247 Ų4734%0.33825%0.246SC..THydrogen-bonded Turntrans-61.2-21.6177.3-20.829.9000114.4H36 C40 G58H36-P56 WeakPolarHBondContact CE1-CG 3.42Å; H36-P56 WeakPolarHBondContact NE2-CG 3.3Å; C40-P56 VanDerWaalsContact SG-CA 3.59Å; P56-G58 VanDerWaalsContact C-N 3.29Å
57S87.7Confident92.2Very high68 Ų6843.8 Ų43.848%0.47623%0.23SC..THydrogen-bonded Turntrans-78.2-16.117574.90000112.9D55 T59D55-S57 PolarHBondContact O-N 3.36Å; D55-S57 VanDerWaalsContact O-N 3.14Å; D55-S57 WeakPolarHBondContact OD1-CB 3.14Å; D55-S57 PolarHBondContact OD1-N 2.94Å; D55-S57 PolarHBondContact OD1-OG 2.81Å; D55-S57 PolarHBondContact OD2-OG 2.92Å; S57-T59 PolarHBondContact O-N 2.88Å; S57-T59 VanDerWaalsContact O-N 3.16Å; S57-T59 PolarHBondContact OG-N 2.88Å; S57-T59 PolarHBondContact OG-OG1 2.83Å
58G86Confident92.2Very high14 Ų1441.5 Ų41.514%0.14422%0.22CC..SBendtrans68.14-175.900000115.1D55 P56 R149D55-G58 PolarHBondContact O-N 2.95Å; P56-G58 VanDerWaalsContact C-N 3.29Å; G58-R149 PolarHBondContact O-NH1 3.17Å
59T87.1Confident91.9Very high96 Ų9640.8 Ų40.859%0.58921%0.21SC*.SBendtrans-86.1-15.7-175.465.50000113.8D55 S57 R61D55-T59 PolarHBondContact OD2-N 2.75Å; D55-T59 PolarHBondContact OD2-OG1 3.39Å; S57-T59 PolarHBondContact O-N 2.88Å; S57-T59 VanDerWaalsContact O-N 3.16Å; S57-T59 PolarHBondContact OG-N 2.88Å; S57-T59 PolarHBondContact OG-OG1 2.83Å; T59-R61 PolarHBondContact O-N 2.82Å; T59-R61 PolarHBondContact OG1-N 3.16Å
60G87.5Confident91.5Very high23 Ų2341 Ų4124%0.23721%0.21CC..SBendtrans78.6-0.7-171.500000114.4H43 D55 Q107H43-G60 WeakPolarHBondContact CD2-CA 3.26Å; H43-G60 WeakPolarHBondContact NE2-CA 3.4Å; D55-G60 VanDerWaalsContact OD2-CA 3.31Å; D55-G60 WeakPolarHBondContact OD2-CA 3.32Å; D55-G60 PolarHBondContact OD2-N 3.41Å; G60-Q107 VanDerWaalsContact C-NE2 3.33Å; G60-Q107 PolarHBondContact O-NE2 3.21Å; G60-Q107 PolarHBondContact O-OE1 2.93Å
61R87.5Confident91.3Very high225 Ų22546.9 Ų46.985%0.84923%0.232SC*.SBendtrans-113.8-6.9-179.9-61.6-176.3-177.7-175.40.6113.3D55 T59D55-R61 PolarHBondContact OD2-N 3.19Å; D55-R61 VanDerWaalsContact OD2-N 3.14Å; T59-R61 PolarHBondContact O-N 2.82Å; T59-R61 PolarHBondContact OG1-N 3.16Å
62G89.1Confident90.9Very high19 Ų1948.2 Ų48.220%0.19625%0.245CC..  trans-92.8-163.5-17900000113.2D55 Q107D55-G62 VanDerWaalsContact OD1-C 3.31Å; D55-G62 WeakPolarHBondContact OD1-CA 3.32Å; D55-G62 WeakPolarHBondContact OD2-CA 3.32Å; D55-G62 PolarHBondContact OD2-N 3.46Å; G62-Q107 PolarHBondContact O-NE2 3.49Å
63G90.2Very high90.6Very high2 Ų251.5 Ų51.52%0.02126%0.264CS..  trans91.2145.6-177.400000114D55 S106D55-G63 PolarHBondContact OD1-N 2.68Å; G63-S106 WeakPolarHBondContact CA-OG 3.38Å
64W93.2Very high90.4Very high79 Ų7958.7 Ų58.730%0.29930%0.298SS..  trans-148.115417854.882.8000109.9H36 K68 Y69 R76 S106H36-W64 AromaticContact CE1-CE2 3.75Å; H36-W64 AromaticContact CE1-CZ2 3.87Å; H36-W64 AromaticContact CE1-NE1 3.9Å; W64-K68 HydrophobicContact CB-CD 4.08Å; W64-K68 VanDerWaalsContact CD1-CD 3.45Å; W64-K68 HydrophobicContact CD2-CD 4.23Å; W64-K68 HydrophobicContact CG-CD 3.63Å; W64-Y69 AromaticContact NE1-CE2 3.51Å; W64-Y69 AromaticContact NE1-CZ 3.45Å; W64-Y69 PolarHBondContact NE1-OH 3.49Å; W64-Y69 VanDerWaalsContact NE1-OH 3.1Å; W64-R76 WeakPolarHBondContact CA-O 3.47Å; W64-R76 HydrophobicContact CB-CB 4.45Å; W64-R76 HydrophobicContact CB-CG 4.35Å; W64-S106 PolarHBondContact N-OG 2.97Å; W64-S106 WeakPolarHBondContact O-CB 3.42Å
65S95.5Very high90.4Very high0 Ų059.3 Ų59.30%030%0.303CS..  trans-67.9155.7178.591.10000112N27 F67 K68 A75 R76N27-S65 VanDerWaalsContact OD1-CA 3.22Å; N27-S65 WeakPolarHBondContact OD1-CA 3.38Å; N27-S65 VanDerWaalsContact OD1-CB 3.3Å; N27-S65 WeakPolarHBondContact OD1-CB 3.21Å; S65-F67 PolarHBondContact O-N 3.46Å; S65-F67 WeakPolarHBondContact OG-CB 3.32Å; S65-F67 WeakPolarHBondContact OG-CD2 3.46Å; S65-F67 PolarHBondContact OG-N 2.95Å; S65-F67 VanDerWaalsContact OG-N 3.15Å; S65-K68 VanDerWaalsContact O-CB 3.26Å; S65-K68 WeakPolarHBondContact O-CB 3.4Å; S65-K68 PolarHBondContact O-N 3.32Å; S65-A75 PolarHBondContact OG-O 3.4Å; S65-R76 PolarHBondContact N-O 3.41Å
66F93.7Very high90.4Very high1 Ų164.1 Ų64.10%0.00432%0.321CS..THydrogen-bonded Turntrans-54.1-35168.8171.9-110.1000112.3N27 K30 L31 M34 K68 Y69 M70 P169 I172N27-F66 PolarHBondContact OD1-N 2.95Å; K30-F66 HydrophobicContact CB-CB 4.23Å; K30-F66 HydrophobicContact CB-CD1 3.64Å; K30-F66 HydrophobicContact CB-CD2 3.48Å; K30-F66 VanDerWaalsContact CB-CD2 3.48Å; K30-F66 HydrophobicContact CB-CE1 3.71Å; K30-F66 HydrophobicContact CB-CE2 3.57Å; K30-F66 HydrophobicContact CB-CG 3.5Å; K30-F66 VanDerWaalsContact CB-CG 3.5Å; K30-F66 HydrophobicContact CB-CZ 3.66Å; K30-F66 HydrophobicContact CD-CE1 4.44Å; K30-F66 HydrophobicContact CD-CZ 4.32Å; K30-F66 HydrophobicContact CG-CD1 3.96Å; K30-F66 HydrophobicContact CG-CE1 3.74Å; K30-F66 HydrophobicContact CG-CE2 4.36Å; K30-F66 HydrophobicContact CG-CG 4.34Å; K30-F66 HydrophobicContact CG-CZ 3.94Å; L31-F66 HydrophobicContact CD2-CB 4.09Å; L31-F66 HydrophobicContact CG-CB 4.04Å; M34-F66 HydrophobicContact CG-CE2 4.42Å; M34-F66 HydrophobicContact SD-CD2 3.59Å; M34-F66 VanDerWaalsContact SD-CD2 3.59Å; M34-F66 HydrophobicContact SD-CE2 3.66Å; F66-K68 PolarHBondContact O-N 3.39Å; F66-Y69 HydrophobicContact CD2-CD2 4.31Å; F66-Y69 WeakPolarHBondContact O-CB 3.45Å; F66-Y69 WeakPolarHBondContact O-CD2 3.48Å; F66-Y69 PolarHBondContact O-N 3.29Å; F66-M70 HydrophobicContact CD1-SD 4.06Å; F66-M70 HydrophobicContact CE1-CG 3.99Å; F66-M70 HydrophobicContact CE1-SD 3.44Å; F66-M70 WeakPolarHBondContact CE1-SD 3.14Å; F66-M70 HydrophobicContact CZ-CG 4.32Å; F66-M70 HydrophobicContact CZ-SD 4.21Å; F66-P169 HydrophobicContact CE1-CG 4.07Å; F66-P169 HydrophobicContact CZ-CG 3.96Å; F66-I172 HydrophobicContact CE1-CD1 4.32Å; F66-I172 HydrophobicContact CE2-CD1 3.46Å; F66-I172 VanDerWaalsContact CE2-CD1 3.46Å; F66-I172 HydrophobicContact CZ-CD1 3.34Å
67F93.5Very high90.7Very high20 Ų2065 Ų659%0.08832%0.318CS..Hα-helixtrans-61.4-20.8-177.5-54.6-66.7000112.9R23 N27 S65 Y69 M70 Y71 A75 F78R23-F67 HydrophobicContact CG-CE2 3.87Å; R23-F67 HydrophobicContact CG-CZ 3.62Å; N27-F67 HydrophobicContact CB-CE2 3.91Å; N27-F67 HydrophobicContact CB-CZ 4.35Å; S65-F67 PolarHBondContact O-N 3.46Å; S65-F67 WeakPolarHBondContact OG-CB 3.32Å; S65-F67 WeakPolarHBondContact OG-CD2 3.46Å; S65-F67 PolarHBondContact OG-N 2.95Å; S65-F67 VanDerWaalsContact OG-N 3.15Å; F67-Y69 PolarHBondContact O-N 3.01Å; F67-M70 HydrophobicContact CD1-SD 4.36Å; F67-M70 PolarHBondContact O-N 2.64Å; F67-Y71 HydrophobicContact CB-CD2 3.96Å; F67-Y71 HydrophobicContact CB-CE2 4.17Å; F67-Y71 HydrophobicContact CD1-CE2 4.04Å; F67-Y71 WeakPolarHBondContact O-CD2 3.26Å; F67-Y71 PolarHBondContact O-N 3.31Å; F67-A75 HydrophobicContact CB-CB 3.96Å; F67-A75 WeakPolarHBondContact O-CB 3.45Å; F67-F78 HydrophobicContact CD2-CB 3.89Å; F67-F78 HydrophobicContact CD2-CD1 4.01Å; F67-F78 HydrophobicContact CD2-CG 4.02Å; F67-F78 HydrophobicContact CE2-CB 4.06Å; F67-F78 AromaticContact CE2-CD1 3.97Å; F67-F78 HydrophobicContact CE2-CD1 3.97Å; F67-F78 HydrophobicContact CE2-CD2 4.24Å; F67-F78 HydrophobicContact CE2-CE1 4.47Å; F67-F78 AromaticContact CE2-CG 3.83Å; F67-F78 HydrophobicContact CE2-CG 3.83Å
68K92.6Very high91Very high53 Ų5361.8 Ų61.823%0.2330%0.296CS..Hα-helixtrans-54.1-40169.6-171.2-163.6-178.1-59.80112W64 S65 F66 M70 G72 D73 A75 R76W64-K68 HydrophobicContact CB-CD 4.08Å; W64-K68 VanDerWaalsContact CD1-CD 3.45Å; W64-K68 HydrophobicContact CD2-CD 4.23Å; W64-K68 HydrophobicContact CG-CD 3.63Å; S65-K68 VanDerWaalsContact O-CB 3.26Å; S65-K68 WeakPolarHBondContact O-CB 3.4Å; S65-K68 PolarHBondContact O-N 3.32Å; F66-K68 PolarHBondContact O-N 3.39Å; K68-M70 VanDerWaalsContact C-N 3.28Å; K68-M70 PolarHBondContact O-N 3.39Å; K68-G72 WeakPolarHBondContact CA-O 3.24Å; K68-G72 CarbonylContact O-C 3.56Å; K68-G72 VanDerWaalsContact O-CA 3.26Å; K68-G72 WeakPolarHBondContact O-CA 3.48Å; K68-G72 PolarHBondContact O-N 3.32Å; K68-D73 WeakPolarHBondContact CE-OD1 3.44Å; K68-D73 IonicContact NZ-OD1 2.67Å; K68-D73 PolarHBondContact NZ-OD1 3.1Å; K68-A75 PolarHBondContact N-O 3.32Å; K68-A75 VanDerWaalsContact N-O 3.17Å; K68-R76 HydrophobicContact CD-CG 3.94Å; K68-R76 HydrophobicContact CG-CG 3.96Å
69Y88.3Confident91.4Very high90 Ų9064.9 Ų64.935%0.35331%0.309SS..Hα-helixtrans-72.7-23.1179.5-63.1-74.6000112.8M34 W64 F66 F67M34-Y69 HydrophobicContact CE-CD1 3.87Å; M34-Y69 HydrophobicContact CE-CD2 3.64Å; M34-Y69 HydrophobicContact CE-CE1 3.7Å; M34-Y69 HydrophobicContact CE-CE2 3.47Å; M34-Y69 VanDerWaalsContact CE-CE2 3.47Å; M34-Y69 HydrophobicContact CE-CG 3.84Å; M34-Y69 VanDerWaalsContact CE-CZ 3.48Å; M34-Y69 HydrophobicContact SD-CD2 3.54Å; M34-Y69 VanDerWaalsContact SD-CD2 3.54Å; M34-Y69 HydrophobicContact SD-CE2 3.68Å; M34-Y69 HydrophobicContact SD-CG 4.1Å; W64-Y69 AromaticContact NE1-CE2 3.51Å; W64-Y69 AromaticContact NE1-CZ 3.45Å; W64-Y69 PolarHBondContact NE1-OH 3.49Å; W64-Y69 VanDerWaalsContact NE1-OH 3.1Å; F66-Y69 HydrophobicContact CD2-CD2 4.31Å; F66-Y69 WeakPolarHBondContact O-CB 3.45Å; F66-Y69 WeakPolarHBondContact O-CD2 3.48Å; F66-Y69 PolarHBondContact O-N 3.29Å; F67-Y69 PolarHBondContact O-N 3.01Å
70M87.6Confident91.7Very high64 Ų6461.2 Ų61.232%0.31529%0.288SS..Hα-helixtrans-88.8-43.9-179.7-65.8-174.46500112.7F66 F67 K68 P169 I172F66-M70 HydrophobicContact CD1-SD 4.06Å; F66-M70 HydrophobicContact CE1-CG 3.99Å; F66-M70 HydrophobicContact CE1-SD 3.44Å; F66-M70 WeakPolarHBondContact CE1-SD 3.14Å; F66-M70 HydrophobicContact CZ-CG 4.32Å; F66-M70 HydrophobicContact CZ-SD 4.21Å; F67-M70 HydrophobicContact CD1-SD 4.36Å; F67-M70 PolarHBondContact O-N 2.64Å; K68-M70 VanDerWaalsContact C-N 3.28Å; K68-M70 PolarHBondContact O-N 3.39Å; M70-P169 HydrophobicContact CE-CB 4.14Å; M70-P169 HydrophobicContact CE-CG 3.98Å; M70-P169 HydrophobicContact SD-CB 4.46Å; M70-P169 HydrophobicContact SD-CG 3.91Å; M70-I172 HydrophobicContact CG-CD1 3.9Å
71Y91Very high92Very high141 Ų14161.9 Ų61.955%0.55329%0.285SS*.Hα-helixtrans-113.1-18-169.8-52.2-63.4000113.2F67 Q74 A75F67-Y71 HydrophobicContact CB-CD2 3.96Å; F67-Y71 HydrophobicContact CB-CE2 4.17Å; F67-Y71 HydrophobicContact CD1-CE2 4.04Å; F67-Y71 WeakPolarHBondContact O-CD2 3.26Å; F67-Y71 PolarHBondContact O-N 3.31Å; Y71-Q74 PolarHBondContact O-NE2 3.1Å; Y71-Q74 PolarHBondContact O-OE1 3.4Å; Y71-A75 HydrophobicContact CD2-CB 4.01Å; Y71-A75 HydrophobicContact CG-CB 4.41Å
72G90.5Very high92Very high27 Ų2757.9 Ų57.928%0.27827%0.27SS..  trans106.8-170.2-176.800000113.2K68 Q74 A75K68-G72 WeakPolarHBondContact CA-O 3.24Å; K68-G72 CarbonylContact O-C 3.56Å; K68-G72 VanDerWaalsContact O-CA 3.26Å; K68-G72 WeakPolarHBondContact O-CA 3.48Å; K68-G72 PolarHBondContact O-N 3.32Å; G72-Q74 PolarHBondContact O-N 3.12Å; G72-Q74 VanDerWaalsContact O-N 3.15Å; G72-A75 PolarHBondContact O-N 2.94Å
73D90.5Very high92Very high107 Ų10765.8 Ų65.857%0.57230%0.299SS*.G310 helixtrans-64.1-21.1-170.8-71.5-26.4000114.4K68 A75 R76K68-D73 WeakPolarHBondContact CE-OD1 3.44Å; K68-D73 IonicContact NZ-OD1 2.67Å; K68-D73 PolarHBondContact NZ-OD1 3.1Å; D73-A75 PolarHBondContact O-N 2.98Å; D73-R76 WeakPolarHBondContact O-CG 3.34Å; D73-R76 PolarHBondContact O-N 3.04Å
74Q91.2Very high92.1Very high150 Ų15068.9 Ų68.970%0.70132%0.319SS*.G310 helixtrans-68.7-20.5174.272.7-79.711.500113.3Y71 G72Y71-Q74 PolarHBondContact O-NE2 3.1Å; Y71-Q74 PolarHBondContact O-OE1 3.4Å; G72-Q74 PolarHBondContact O-N 3.12Å; G72-Q74 VanDerWaalsContact O-N 3.15Å
75A92.6Very high92Very high14 Ų1471.2 Ų71.212%0.11633%0.331CS..G310 helixtrans-100.825.2177.900000112.4S65 F67 K68 Y71 G72 D73 Y77S65-A75 PolarHBondContact OG-O 3.4Å; F67-A75 HydrophobicContact CB-CB 3.96Å; F67-A75 WeakPolarHBondContact O-CB 3.45Å; K68-A75 PolarHBondContact N-O 3.32Å; K68-A75 VanDerWaalsContact N-O 3.17Å; Y71-A75 HydrophobicContact CD2-CB 4.01Å; Y71-A75 HydrophobicContact CG-CB 4.41Å; G72-A75 PolarHBondContact O-N 2.94Å; D73-A75 PolarHBondContact O-N 2.98Å; A75-Y77 PolarHBondContact O-N 3.28Å
76R93Very high92Very high102 Ų10273.1 Ų73.139%0.38534%0.341SS..SBendtrans-57.9-30.9172.5-82.2178.570.9-177.91.3112.8W64 S65 K68 D73W64-R76 WeakPolarHBondContact CA-O 3.47Å; W64-R76 HydrophobicContact CB-CB 4.45Å; W64-R76 HydrophobicContact CB-CG 4.35Å; S65-R76 PolarHBondContact N-O 3.41Å; K68-R76 HydrophobicContact CD-CG 3.94Å; K68-R76 HydrophobicContact CG-CG 3.96Å; D73-R76 WeakPolarHBondContact O-CG 3.34Å; D73-R76 PolarHBondContact O-N 3.04Å
77Y95.5Very high92Very high69 Ų6974.9 Ų74.927%0.27135%0.353SS..SBendtrans-127.3157.8176.1-55.1-79.8000110.1A75 N99 H104A75-Y77 PolarHBondContact O-N 3.28Å; Y77-N99 HydrophobicContact CD1-CB 4.41Å; Y77-N99 WeakPolarHBondContact CD1-ND2 3.23Å; Y77-N99 HydrophobicContact CE1-CB 4.31Å; Y77-H104 CarbonylContact C-O 3.59Å; Y77-H104 WeakPolarHBondContact CA-O 3.34Å
78F95Very high92.1Very high1 Ų174 Ų740%0.00435%0.349CS..EExtended strand (participates in β ladder)trans-135152178.470.9-85.3000111R23 T24 N27 F67 M96 Q103 H104R23-F78 HydrophobicContact CG-CD2 4.04Å; R23-F78 HydrophobicContact CG-CE2 4.46Å; T24-F78 HydrophobicContact CG2-CZ 4.3Å; N27-F78 HydrophobicContact CB-CE1 3.89Å; N27-F78 HydrophobicContact CB-CZ 3.99Å; N27-F78 WeakPolarHBondContact ND2-CE1 3.46Å; F67-F78 HydrophobicContact CD2-CB 3.89Å; F67-F78 HydrophobicContact CD2-CD1 4.01Å; F67-F78 HydrophobicContact CD2-CG 4.02Å; F67-F78 HydrophobicContact CE2-CB 4.06Å; F67-F78 AromaticContact CE2-CD1 3.97Å; F67-F78 HydrophobicContact CE2-CD1 3.97Å; F67-F78 HydrophobicContact CE2-CD2 4.24Å; F67-F78 HydrophobicContact CE2-CE1 4.47Å; F67-F78 AromaticContact CE2-CG 3.83Å; F67-F78 HydrophobicContact CE2-CG 3.83Å; F78-M96 HydrophobicContact CE1-CE 4.47Å; F78-M96 HydrophobicContact CZ-CE 4.49Å; F78-Q103 CarbonylContact O-C 3.45Å; F78-Q103 WeakPolarHBondContact O-CA 3.45Å; F78-Q103 WeakPolarHBondContact O-CB 3.45Å; F78-H104 HydrophobicContact CD1-CB 4.12Å; F78-H104 WeakPolarHBondContact CD1-O 3.42Å; F78-H104 HydrophobicContact CE1-CB 3.56Å; F78-H104 HydrophobicContact CE2-CB 4.06Å; F78-H104 HydrophobicContact CZ-CB 3.53Å; F78-H104 PolarHBondContact N-O 2.87Å; F78-H104 PolarHBondContact O-N 2.66Å
79D94.9Very high92.2Very high80 Ų8075 Ų7543%0.42836%0.36SS..EExtended strand (participates in β ladder)trans-70.7142.5-174.3-40.2-64.3000112.3R23 Q103R23-D79 IonicContact CZ-OD2 3.83Å; R23-D79 IonicContact NH1-OD2 3.03Å; R23-D79 PolarHBondContact NH1-OD2 3.26Å; R23-D79 IonicContact NH2-OD2 3.66Å; D79-Q103 PolarHBondContact OD1-NE2 3.41Å; D79-Q103 VanDerWaalsContact OD1-NE2 3.1Å
80A93.5Very high92.5Very high18 Ų1876.5 Ų76.515%0.14937%0.365CS..  trans-63.2131.5179.900000113.2R82 G102 H104A80-R82 HydrophobicContact CB-CG 4.38Å; A80-R82 PolarHBondContact O-N 3.42Å; A80-G102 WeakPolarHBondContact CB-O 3.38Å; A80-G102 PolarHBondContact N-O 2.86Å; A80-G102 VanDerWaalsContact N-O 3.11Å; A80-H104 VanDerWaalsContact CB-NE2 3.28Å; A80-H104 WeakPolarHBondContact CB-NE2 3.37Å
81E93.3Very high93Very high37 Ų3777 Ų7717%0.17337%0.366CS..  trans-82.591.5172.5-73177.9129.200110K21 P22 R23 T24 T124K21-E81 VanDerWaalsContact CA-OE2 3.29Å; K21-E81 WeakPolarHBondContact CA-OE2 2.98Å; K21-E81 HydrophobicContact CD-CB 3.79Å; K21-E81 PolarHBondContact NZ-O 2.88Å; P22-E81 VanDerWaalsContact CD-OE1 3.27Å; P22-E81 WeakPolarHBondContact CD-OE1 3.48Å; P22-E81 WeakPolarHBondContact CG-OE1 3.42Å; R23-E81 VanDerWaalsContact CB-CD 3.43Å; R23-E81 HydrophobicContact CB-CG 4.19Å; R23-E81 WeakPolarHBondContact CB-OE1 3.2Å; R23-E81 PolarHBondContact N-OE1 3.43Å; R23-E81 PolarHBondContact N-OE2 3.38Å; T24-E81 WeakPolarHBondContact CB-OE2 3.39Å; T24-E81 PolarHBondContact N-OE2 3.36Å; T24-E81 PolarHBondContact OG1-OE2 3.25Å; E81-T124 HydrophobicContact CB-CG2 4.42Å; E81-T124 WeakPolarHBondContact O-CG2 3.35Å
82R87.6Confident93.2Very high142 Ų14270.4 Ų70.454%0.53634%0.34SS..  trans-79.9-17.1-173.6-62.8177.1-178-85.6-4.4115A80 D121A80-R82 HydrophobicContact CB-CG 4.38Å; A80-R82 PolarHBondContact O-N 3.42Å; R82-D121 PolarHBondContact NH1-O 2.95Å
83K88.7Confident93.6Very high184 Ų18469.3 Ų69.380%0.833%0.328SS*.  trans-116.6145.5-177.8-64.8-177-179.7179.80110.2K21K21-K83 VanDerWaalsContact NZ-C 3.29Å; K21-K83 PolarHBondContact NZ-O 2.93Å
84P92.6Very high93.9Very high67 Ų6764.2 Ų64.244%0.43530%0.301SS..SBendcis-59.2155.5-18.529.4-35.2000111.5E20 K21 I86E20-P84 HydrophobicContact CB-CG 3.73Å; E20-P84 HydrophobicContact CG-CG 3.81Å; K21-P84 PolarHBondContact NZ-O 3.49Å; P84-I86 PolarHBondContact O-N 3.35Å
85K91.4Very high94.2Very high128 Ų12857.1 Ų57.156%0.55727%0.267SS*.  trans-75.7119.8176.6-179.7165.7177.3156.20108.4D121K85-D121 IonicContact NZ-OD1 2.81Å; K85-D121 PolarHBondContact NZ-OD1 3.45Å
86I94.3Very high94.4Very high41 Ų4156.4 Ų56.421%0.2126%0.262CS..  trans-116.4119.7175.7-58174.5000105.9Y17 E20 P84 V125Y17-I86 HydrophobicContact CD2-CD1 3.78Å; Y17-I86 HydrophobicContact CE2-CD1 4.2Å; Y17-I86 HydrophobicContact CE2-CG2 4.36Å; Y17-I86 HydrophobicContact CG-CD1 4.22Å; E20-I86 HydrophobicContact CB-CD1 4.43Å; P84-I86 PolarHBondContact O-N 3.35Å; I86-V125 HydrophobicContact CB-CB 4.08Å; I86-V125 HydrophobicContact CB-CG2 4.46Å; I86-V125 HydrophobicContact CG2-CB 3.85Å; I86-V125 HydrophobicContact CG2-CG1 3.78Å; I86-V125 HydrophobicContact CG2-CG2 4.21Å; I86-V125 WeakPolarHBondContact O-CG2 3.25Å
87S94.1Very high94.6Very high38 Ų3852.7 Ų52.727%0.26625%0.25SS..  trans-89.6149.8-176.1-72.30000112.3T89 D120S87-T89 PolarHBondContact O-N 2.88Å; S87-D120 WeakPolarHBondContact CA-OD1 3.48Å; S87-D120 WeakPolarHBondContact CA-OD2 3.48Å; S87-D120 WeakPolarHBondContact CB-OD2 3.41Å; S87-D120 PolarHBondContact OG-OD2 3.07Å
88H95.9Very high94.5Very high0 Ų050.5 Ų50.50%024%0.243CC..  trans-77.562.5176.7-61.180.7000111.4S95 F109 T111 L116 D120H88-S95 PolarHBondContact CD2-OG 2.79Å; H88-S95 WeakPolarHBondContact NE2-CB 3.42Å; H88-S95 PolarHBondContact NE2-OG 3.27Å; H88-F109 AromaticContact NE2-CE2 3.91Å; H88-F109 AromaticContact NE2-CZ 3.59Å; H88-T111 HydrophobicContact CB-CG2 4.45Å; H88-L116 HydrophobicContact CB-CB 3.96Å; H88-L116 PolarHBondContact O-N 3.13Å; H88-D120 IonicContact CE1-OD1 3.83Å; H88-D120 IonicContact CG-OD1 3.58Å; H88-D120 PolarHBondContact N-OD1 3.35Å; H88-D120 IonicContact ND1-OD1 2.76Å; H88-D120 PolarHBondContact ND1-OD1 3.24Å
89T95Very high94.3Very high75 Ų7553.6 Ų53.646%0.4626%0.26SS..  trans-76-27.9-170.753.60000114.2S87 D115S87-T89 PolarHBondContact O-N 2.88Å; T89-D115 PolarHBondContact O-N 2.84Å
90R95.3Very high94Very high122 Ų12253.3 Ų53.346%0.4628%0.276SS..SBendtrans-139.2160.1-173.164.4-179.7-176.8179.92.9112.5L93 T111 G113 D114R90-L93 HydrophobicContact CG-CD1 4.19Å; R90-L93 HydrophobicContact CG-CD2 4.27Å; R90-L93 HydrophobicContact CG-CG 4.02Å; R90-L93 WeakPolarHBondContact O-CD1 3.26Å; R90-L93 WeakPolarHBondContact O-CG 3.45Å; R90-T111 PolarHBondContact O-OG1 3Å; R90-G113 CarbonylContact C-O 3.52Å; R90-D114 WeakPolarHBondContact CA-OD1 3.36Å
91K96.3Very high93.9Very high75 Ų7556 Ų5633%0.32629%0.294SS..THydrogen-bonded Turntrans-61.715216666.5179.9-178.3170.60111.7T111 G113 D114 M133 V136 E137K91-T111 WeakPolarHBondContact CA-OG1 3.11Å; K91-G113 PolarHBondContact N-O 2.85Å; K91-D114 PolarHBondContact N-OD1 3.42Å; K91-M133 HydrophobicContact CG-CE 4.2Å; K91-V136 HydrophobicContact CB-CG1 4.31Å; K91-V136 HydrophobicContact CD-CG1 4.28Å; K91-E137 IonicContact NZ-OE1 2.75Å
92G97Very high93.8Very high2 Ų255.1 Ų55.12%0.02129%0.294CS..THydrogen-bonded Turntrans8114.7-179.600000115.2T111 Y128 I129G92-T111 PolarHBondContact N-O 2.95Å; G92-T111 PolarHBondContact N-OG1 2.59Å; G92-T111 VanDerWaalsContact N-OG1 3.12Å; G92-Y128 CarbonylContact O-C 3.48Å; G92-Y128 VanDerWaalsContact O-CA 3.31Å; G92-Y128 WeakPolarHBondContact O-CA 3.48Å; G92-I129 PolarHBondContact O-N 3.4Å
93L97.6Very high94.1Very high4 Ų451 Ų512%0.02128%0.281CS..EExtended strand (participates in β ladder)trans-83.5146.6168.1-64.5174.6000110.1R90 I110 T111 V125R90-L93 HydrophobicContact CG-CD1 4.19Å; R90-L93 HydrophobicContact CG-CD2 4.27Å; R90-L93 HydrophobicContact CG-CG 4.02Å; R90-L93 WeakPolarHBondContact O-CD1 3.26Å; R90-L93 WeakPolarHBondContact O-CG 3.45Å; L93-I110 CarbonylContact O-C 3.5Å; L93-I110 VanDerWaalsContact O-CA 3.29Å; L93-I110 WeakPolarHBondContact O-CA 3.41Å; L93-T111 HydrophobicContact CB-CG2 4.13Å; L93-T111 PolarHBondContact N-OG1 3.05Å; L93-T111 PolarHBondContact O-N 2.86Å; L93-V125 HydrophobicContact CB-CG1 4.44Å
94V97.6Very high94.4Very high0 Ų042.2 Ų42.20%024%0.243CC..EExtended strand (participates in β ladder)trans-114.6125.8179.5-165.20000110.1L14 F108 F109 I110 F126 G127L14-V94 HydrophobicContact CD1-CG1 4.48Å; L14-V94 HydrophobicContact CD1-CG2 4.16Å; L14-V94 HydrophobicContact CD2-CG2 3.65Å; L14-V94 HydrophobicContact CG-CG2 4.46Å; V94-F108 HydrophobicContact CG1-CD2 3.82Å; V94-F108 HydrophobicContact CG1-CE2 4.48Å; V94-F109 WeakPolarHBondContact CA-O 3.46Å; V94-I110 HydrophobicContact CG1-CG1 4.5Å; V94-I110 HydrophobicContact CG2-CG1 4.29Å; V94-F126 HydrophobicContact CB-CE1 4.32Å; V94-F126 HydrophobicContact CB-CZ 4.27Å; V94-F126 HydrophobicContact CG1-CE1 3.66Å; V94-F126 HydrophobicContact CG1-CE2 4.27Å; V94-F126 HydrophobicContact CG1-CZ 3.46Å; V94-F126 VanDerWaalsContact CG1-CZ 3.46Å; V94-F126 WeakPolarHBondContact O-CD1 3.33Å; V94-F126 PolarHBondContact O-N 3.23Å; V94-G127 PolarHBondContact N-O 2.89Å; V94-G127 PolarHBondContact O-N 3.29Å
95S97.4Very high94.5Very high0 Ų039.4 Ų39.40%023%0.225CC..EExtended strand (participates in β ladder)trans-135.1143.1-172-63.40000112.5H88 F108 F109 T124 V125H88-S95 PolarHBondContact CD2-OG 2.79Å; H88-S95 WeakPolarHBondContact NE2-CB 3.42Å; H88-S95 PolarHBondContact NE2-OG 3.27Å; S95-F108 CarbonylContact O-C 3.54Å; S95-F108 WeakPolarHBondContact O-CA 3.29Å; S95-F108 WeakPolarHBondContact O-CB 3.45Å; S95-F109 PolarHBondContact N-O 2.95Å; S95-F109 PolarHBondContact O-N 2.92Å; S95-T124 CarbonylContact C-O 3.55Å; S95-T124 VanDerWaalsContact CA-O 3.27Å; S95-T124 WeakPolarHBondContact CA-O 3.32Å; S95-V125 WeakPolarHBondContact OG-CA 3.13Å; S95-V125 WeakPolarHBondContact OG-CG2 3.31Å
96M97.1Very high94.8Very high0 Ų033.3 Ų33.30%020%0.199CC..EExtended strand (participates in β ladder)trans-75.9136.7174.1-70.3-59.4-67.700111.3T24 F78 H104 G105 Q107 F108 H123 T124 F126T24-M96 HydrophobicContact CG2-CB 4.48Å; T24-M96 HydrophobicContact CG2-CG 3.34Å; T24-M96 HydrophobicContact CG2-SD 4.35Å; F78-M96 HydrophobicContact CE1-CE 4.47Å; F78-M96 HydrophobicContact CZ-CE 4.49Å; M96-H104 HydrophobicContact CB-CB 4.16Å; M96-H104 HydrophobicContact CE-CB 4.04Å; M96-G105 WeakPolarHBondContact CE-O 3.04Å; M96-Q107 WeakPolarHBondContact CE-O 3.39Å; M96-F108 HydrophobicContact SD-CB 4.07Å; M96-H123 WeakPolarHBondContact O-CB 3.27Å; M96-H123 PolarHBondContact O-ND1 2.91Å; M96-T124 PolarHBondContact N-O 3.04Å; M96-F126 HydrophobicContact CG-CD1 3.72Å; M96-F126 HydrophobicContact CG-CE1 3.8Å; M96-F126 HydrophobicContact SD-CD1 4.23Å; M96-F126 HydrophobicContact SD-CE1 3.72Å; M96-F126 HydrophobicContact SD-CZ 4.2Å
97V95.8Very high94.9Very high23 Ų2332.4 Ų32.414%0.13919%0.194CC..EExtended strand (participates in β ladder)trans-74.5134.6173.9-178.20000109Q52 H104 Q107 F109Q52-V97 HydrophobicContact CG-CG2 3.9Å; V97-H104 PolarHBondContact O-ND1 3Å; V97-Q107 HydrophobicContact CB-CB 3.92Å; V97-Q107 HydrophobicContact CG2-CB 3.99Å; V97-Q107 PolarHBondContact N-O 3.32Å; V97-F109 HydrophobicContact CG2-CD1 3.77Å
98D94.4Very high95.1Very high23 Ų2330.6 Ų30.612%0.12318%0.181CC..EExtended strand (participates in β ladder)trans-84141172-167.8-98.2000110.2G100 S101 G102 Q103 H104 T122 H123D98-G100 VanDerWaalsContact C-N 3.26Å; D98-G100 PolarHBondContact O-N 3.37Å; D98-G100 WeakPolarHBondContact OD1-CA 3.44Å; D98-G100 PolarHBondContact OD1-N 3.15Å; D98-S101 PolarHBondContact OD1-N 3.14Å; D98-G102 PolarHBondContact OD1-N 2.89Å; D98-G102 WeakPolarHBondContact OD2-CA 3.45Å; D98-G102 PolarHBondContact OD2-N 3.47Å; D98-Q103 PolarHBondContact OD2-N 3.08Å; D98-H104 IonicContact OD2-CE1 3.95Å; D98-T122 HydrophobicContact CB-CG2 3.76Å; D98-T122 WeakPolarHBondContact CB-O 3.5Å; D98-H123 PolarHBondContact N-ND1 2.93Å
99N91.1Very high95.2Very high67 Ų6730.9 Ų30.936%0.35818%0.183SC..  trans-85.710.2178.370.4-2.5000114Y77 S101 Q103Y77-N99 HydrophobicContact CD1-CB 4.41Å; Y77-N99 WeakPolarHBondContact CD1-ND2 3.23Å; Y77-N99 HydrophobicContact CE1-CB 4.31Å; N99-S101 PolarHBondContact ND2-OG 2.93Å; N99-S101 WeakPolarHBondContact OD1-CB 3.34Å; N99-S101 PolarHBondContact OD1-N 3.29Å; N99-S101 PolarHBondContact OD1-OG 3.35Å; N99-Q103 VanDerWaalsContact CG-O 3.25Å; N99-Q103 PolarHBondContact N-O 3.36Å; N99-Q103 PolarHBondContact OD1-O 3.5Å; N99-Q103 VanDerWaalsContact OD1-O 3.12Å
100G88.7Confident95.3Very high73 Ų7327.3 Ų27.375%0.75316%0.161SC*.SBendtrans89.1-4.2-175.700000114.4D98D98-G100 VanDerWaalsContact C-N 3.26Å; D98-G100 PolarHBondContact O-N 3.37Å; D98-G100 WeakPolarHBondContact OD1-CA 3.44Å; D98-G100 PolarHBondContact OD1-N 3.15Å
101S90.7Very high95.4Very high76 Ų7621.5 Ų21.553%0.53114%0.139SC..SBendtrans-114.910.9-179.768.40000113.8D98 N99 Q103D98-S101 PolarHBondContact OD1-N 3.14Å; N99-S101 PolarHBondContact ND2-OG 2.93Å; N99-S101 WeakPolarHBondContact OD1-CB 3.34Å; N99-S101 PolarHBondContact OD1-N 3.29Å; N99-S101 PolarHBondContact OD1-OG 3.35Å; S101-Q103 VanDerWaalsContact C-N 3.31Å
102G90.9Very high95.4Very high17 Ų1718.3 Ų18.318%0.17513%0.125CC..SBendtrans75.723.1-173.600000112.8A80 D98A80-G102 WeakPolarHBondContact CB-O 3.38Å; A80-G102 PolarHBondContact N-O 2.86Å; A80-G102 VanDerWaalsContact N-O 3.11Å; D98-G102 PolarHBondContact OD1-N 2.89Å; D98-G102 WeakPolarHBondContact OD2-CA 3.45Å; D98-G102 PolarHBondContact OD2-N 3.47Å
103Q94.3Very high95.4Very high56 Ų5618.7 Ų18.726%0.26213%0.129SC..EExtended strand (participates in β ladder)trans-128.9151.6-177.5-56.6-170.2-39.900112F78 D79 D98 N99 S101F78-Q103 CarbonylContact O-C 3.45Å; F78-Q103 WeakPolarHBondContact O-CA 3.45Å; F78-Q103 WeakPolarHBondContact O-CB 3.45Å; D79-Q103 PolarHBondContact OD1-NE2 3.41Å; D79-Q103 VanDerWaalsContact OD1-NE2 3.1Å; D98-Q103 PolarHBondContact OD2-N 3.08Å; N99-Q103 VanDerWaalsContact CG-O 3.25Å; N99-Q103 PolarHBondContact N-O 3.36Å; N99-Q103 PolarHBondContact OD1-O 3.5Å; N99-Q103 VanDerWaalsContact OD1-O 3.12Å; S101-Q103 VanDerWaalsContact C-N 3.31Å
104H95.5Very high95.3Very high0 Ų022.9 Ų22.90%015%0.151CC..EExtended strand (participates in β ladder)trans-114.8149.9-177.7-61.1-43000111.9Y77 F78 A80 M96 V97 D98 T124Y77-H104 CarbonylContact C-O 3.59Å; Y77-H104 WeakPolarHBondContact CA-O 3.34Å; F78-H104 HydrophobicContact CD1-CB 4.12Å; F78-H104 WeakPolarHBondContact CD1-O 3.42Å; F78-H104 HydrophobicContact CE1-CB 3.56Å; F78-H104 HydrophobicContact CE2-CB 4.06Å; F78-H104 HydrophobicContact CZ-CB 3.53Å; F78-H104 PolarHBondContact N-O 2.87Å; F78-H104 PolarHBondContact O-N 2.66Å; A80-H104 VanDerWaalsContact CB-NE2 3.28Å; A80-H104 WeakPolarHBondContact CB-NE2 3.37Å; M96-H104 HydrophobicContact CB-CB 4.16Å; M96-H104 HydrophobicContact CE-CB 4.04Å; V97-H104 PolarHBondContact O-ND1 3Å; D98-H104 IonicContact OD2-CE1 3.95Å; H104-T124 WeakPolarHBondContact NE2-CB 3.41Å; H104-T124 PolarHBondContact NE2-OG1 3.15Å
105G95.1Very high95.1Very high7 Ų728.2 Ų28.27%0.07218%0.18CC..EExtended strand (participates in β ladder)trans-113.9-11817400000111N27 M96N27-G105 PolarHBondContact ND2-O 3.45Å; M96-G105 WeakPolarHBondContact CE-O 3.04Å
106S96.3Very high94.9Very high0 Ų028.7 Ų28.70%018%0.182CC..EExtended strand (participates in β ladder)trans-108.5-15172.457.40000113.6F37 G54 G63 W64F37-S106 WeakPolarHBondContact CE1-O 3.49Å; G54-S106 CarbonylContact O-C 3.59Å; G54-S106 WeakPolarHBondContact O-CB 3.23Å; G54-S106 PolarHBondContact O-OG 3.47Å; G63-S106 WeakPolarHBondContact CA-OG 3.38Å; W64-S106 PolarHBondContact N-OG 2.97Å; W64-S106 WeakPolarHBondContact O-CB 3.42Å
107Q96.9Very high94.7Very high22 Ų2232.1 Ų32.110%0.10320%0.201CC..EExtended strand (participates in β ladder)trans-72136.6-175.5-64.2-169.925.100111.8S53 D55 G60 G62 M96 V97S53-Q107 WeakPolarHBondContact O-CA 3.44Å; D55-Q107 HydrophobicContact CB-CG 4.14Å; G60-Q107 VanDerWaalsContact C-NE2 3.33Å; G60-Q107 PolarHBondContact O-NE2 3.21Å; G60-Q107 PolarHBondContact O-OE1 2.93Å; G62-Q107 PolarHBondContact O-NE2 3.49Å; M96-Q107 WeakPolarHBondContact CE-O 3.39Å; V97-Q107 HydrophobicContact CB-CB 3.92Å; V97-Q107 HydrophobicContact CG2-CB 3.99Å; V97-Q107 PolarHBondContact N-O 3.32Å
108F97.7Very high94.5Very high0 Ų038 Ų380%022%0.222CC..EExtended strand (participates in β ladder)trans-140.3163.7178.167.1-88.3000110L5 F28 F37 Q52 S53 V94 S95 M96 F126 I156L5-F108 HydrophobicContact CD1-CZ 4.43Å; F28-F108 HydrophobicContact CD2-CD1 4.45Å; F28-F108 AromaticContact CE2-CD1 3.91Å; F28-F108 HydrophobicContact CE2-CD1 3.91Å; F28-F108 AromaticContact CE2-CE1 3.84Å; F28-F108 HydrophobicContact CE2-CE1 3.84Å; F28-F108 HydrophobicContact CE2-CG 4.34Å; F28-F108 HydrophobicContact CE2-CZ 4.2Å; F37-F108 HydrophobicContact CD1-CE1 4.06Å; F37-F108 HydrophobicContact CE1-CD1 4.17Å; F37-F108 AromaticContact CE1-CE1 3.88Å; F37-F108 HydrophobicContact CE1-CE1 3.88Å; F37-F108 HydrophobicContact CG-CE1 4.48Å; F37-F108 HydrophobicContact CZ-CD1 4.28Å; F37-F108 HydrophobicContact CZ-CE1 4.16Å; Q52-F108 WeakPolarHBondContact CA-O 3.39Å; S53-F108 PolarHBondContact N-O 2.96Å; S53-F108 PolarHBondContact O-N 2.92Å; S53-F108 VanDerWaalsContact O-O 3.05Å; V94-F108 HydrophobicContact CG1-CD2 3.82Å; V94-F108 HydrophobicContact CG1-CE2 4.48Å; S95-F108 CarbonylContact O-C 3.54Å; S95-F108 WeakPolarHBondContact O-CA 3.29Å; S95-F108 WeakPolarHBondContact O-CB 3.45Å; M96-F108 HydrophobicContact SD-CB 4.07Å; F108-F126 HydrophobicContact CB-CE1 4.12Å; F108-F126 HydrophobicContact CB-CZ 4.32Å; F108-I156 HydrophobicContact CE1-CD1 4.48Å; F108-I156 HydrophobicContact CZ-CD1 3.84Å
109F97.6Very high94.5Very high7 Ų737.9 Ų37.93%0.03122%0.221CC..EExtended strand (participates in β ladder)trans-134.3158.4171.465.9-92.4000111.5V50 A51 Q52 H88 V94 S95 V97 T111 L119 H123V50-F109 HydrophobicContact CB-CB 4.19Å; V50-F109 HydrophobicContact CB-CD2 3.83Å; V50-F109 HydrophobicContact CB-CG 4.22Å; V50-F109 HydrophobicContact CG1-CD2 3.41Å; V50-F109 VanDerWaalsContact CG1-CD2 3.41Å; V50-F109 HydrophobicContact CG1-CE2 3.69Å; V50-F109 HydrophobicContact CG1-CG 4.17Å; A51-F109 CarbonylContact O-C 3.54Å; A51-F109 WeakPolarHBondContact O-CA 3.43Å; A51-F109 WeakPolarHBondContact O-CB 3.35Å; Q52-F109 HydrophobicContact CB-CB 4.15Å; Q52-F109 HydrophobicContact CG-CB 4.38Å; H88-F109 AromaticContact NE2-CE2 3.91Å; H88-F109 AromaticContact NE2-CZ 3.59Å; V94-F109 WeakPolarHBondContact CA-O 3.46Å; S95-F109 PolarHBondContact N-O 2.95Å; S95-F109 PolarHBondContact O-N 2.92Å; V97-F109 HydrophobicContact CG2-CD1 3.77Å; F109-T111 HydrophobicContact CD2-CG2 4.47Å; F109-T111 HydrophobicContact CE2-CG2 4.06Å; F109-L119 HydrophobicContact CE2-CD1 3.97Å; F109-L119 HydrophobicContact CZ-CD1 4.01Å; F109-H123 HydrophobicContact CE1-CB 3.71Å; F109-H123 AromaticContact CE1-CD2 4Å; F109-H123 AromaticContact CE1-CG 3.5Å; F109-H123 AromaticContact CE1-ND1 3.7Å; F109-H123 HydrophobicContact CZ-CB 3.77Å; F109-H123 AromaticContact CZ-CG 3.83Å
110I97.9Very high94.4Very high0 Ų035.6 Ų35.60%021%0.209CC..EExtended strand (participates in β ladder)trans-109.2132.2173.1-60.7173000107.8F42 V50 A51 L93 V94 I129 F135F42-I110 HydrophobicContact CE1-CD1 4.47Å; V50-I110 CarbonylContact C-O 3.49Å; V50-I110 WeakPolarHBondContact CA-O 3.33Å; A51-I110 PolarHBondContact N-O 3.43Å; A51-I110 PolarHBondContact O-N 2.89Å; L93-I110 CarbonylContact O-C 3.5Å; L93-I110 VanDerWaalsContact O-CA 3.29Å; L93-I110 WeakPolarHBondContact O-CA 3.41Å; V94-I110 HydrophobicContact CG1-CG1 4.5Å; V94-I110 HydrophobicContact CG2-CG1 4.29Å; I110-I129 HydrophobicContact CG2-CD1 3.75Å; I110-F135 HydrophobicContact CD1-CE1 3.89Å
111T97.8Very high94.3Very high0 Ų037.1 Ų37.10%020%0.2CC..EExtended strand (participates in β ladder)trans-71.9130.2175.857.40000110.9H88 R90 K91 G92 L93 F109 L116H88-T111 HydrophobicContact CB-CG2 4.45Å; R90-T111 PolarHBondContact O-OG1 3Å; K91-T111 WeakPolarHBondContact CA-OG1 3.11Å; G92-T111 PolarHBondContact N-O 2.95Å; G92-T111 PolarHBondContact N-OG1 2.59Å; G92-T111 VanDerWaalsContact N-OG1 3.12Å; L93-T111 HydrophobicContact CB-CG2 4.13Å; L93-T111 PolarHBondContact N-OG1 3.05Å; L93-T111 PolarHBondContact O-N 2.86Å; F109-T111 HydrophobicContact CD2-CG2 4.47Å; F109-T111 HydrophobicContact CE2-CG2 4.06Å; T111-L116 HydrophobicContact CG2-CD1 4.03Å
112L97Very high94.4Very high7 Ų736.7 Ų36.74%0.03719%0.194CC..  trans-104.7-14.2176.6-54.9-176.2000112.7V45 L49 A51 V136 I139 N140V45-L112 HydrophobicContact CG1-CD1 4.15Å; L49-L112 PolarHBondContact O-N 2.97Å; A51-L112 HydrophobicContact CB-CD1 4.09Å; A51-L112 HydrophobicContact CB-CD2 4.13Å; A51-L112 HydrophobicContact CB-CG 4.26Å; L112-V136 HydrophobicContact CD2-CG1 3.78Å; L112-I139 HydrophobicContact CD1-CG2 4.21Å; L112-I139 HydrophobicContact CD2-CG2 3.55Å; L112-N140 HydrophobicContact CD1-CB 4.19Å
113G95.3Very high94.5Very high10 Ų1037.4 Ų37.410%0.10319%0.192CC..SBendtrans-118.2167.4175.200000112.4N48 R90 K91N48-G113 WeakPolarHBondContact O-CA 3.49Å; R90-G113 CarbonylContact C-O 3.52Å; K91-G113 PolarHBondContact N-O 2.85Å
114D95.5Very high94.6Very high92 Ų9235.1 Ų35.149%0.49218%0.183SC..SBendtrans-92.1160.2174.8-59.2-43.9000110.8R90 K91 L116R90-D114 WeakPolarHBondContact CA-OD1 3.36Å; K91-D114 PolarHBondContact N-OD1 3.42Å; D114-L116 PolarHBondContact O-N 2.87Å
115D93.8Very high94.7Very high112 Ų11235.3 Ų35.360%0.59918%0.183SC*.  trans5442173.5-63.5-47.7000116.5T89 N117T89-D115 PolarHBondContact O-N 2.84Å; D115-N117 PolarHBondContact O-N 3.31Å
116L93.9Very high94.7Very high10 Ų1035 Ų355%0.05218%0.18CC..  trans-82.540.9178.2-54.9178.2000113.1L49 V50 H88 T111 D114 Y118 L119L49-L116 HydrophobicContact CD2-CD2 3.98Å; L49-L116 VanDerWaalsContact O-CD1 3.22Å; L49-L116 WeakPolarHBondContact O-CD1 3.37Å; V50-L116 HydrophobicContact CG1-CD1 4.39Å; H88-L116 HydrophobicContact CB-CB 3.96Å; H88-L116 PolarHBondContact O-N 3.13Å; T111-L116 HydrophobicContact CG2-CD1 4.03Å; D114-L116 PolarHBondContact O-N 2.87Å; L116-Y118 HydrophobicContact CB-CE1 4.07Å; L116-Y118 HydrophobicContact CD2-CE1 3.83Å; L116-Y118 PolarHBondContact O-N 3.22Å; L116-L119 HydrophobicContact CB-CD1 3.92Å; L116-L119 HydrophobicContact CB-CG 4.4Å; L116-L119 HydrophobicContact CD1-CD1 4.24Å; L116-L119 WeakPolarHBondContact O-CB 3.46Å; L116-L119 PolarHBondContact O-N 2.97Å
117N92Very high94.8Very high73 Ų7335 Ų3539%0.3918%0.18SC..G310 helixtrans-60.7-18.7-170.3-61.4-32.2000114.3D115 L119 D120D115-N117 PolarHBondContact O-N 3.31Å; N117-L119 PolarHBondContact O-N 3.49Å; N117-D120 WeakPolarHBondContact O-CB 3.29Å; N117-D120 PolarHBondContact O-N 2.87Å
118Y92.6Very high94.8Very high146 Ų14636.6 Ų36.657%0.57319%0.186SC*.G310 helixtrans-66.3-14.717566-90.5000113.2L116L116-Y118 HydrophobicContact CB-CE1 4.07Å; L116-Y118 HydrophobicContact CD2-CE1 3.83Å; L116-Y118 PolarHBondContact O-N 3.22Å
119L92.9Very high94.8Very high20 Ų2037.1 Ų37.111%0.10519%0.188CC..G310 helixtrans-85.1-17.9176.7-62.5178.2000113.3V50 F109 L116 N117 D121 T122 H123V50-L119 HydrophobicContact CG1-CD1 4.09Å; F109-L119 HydrophobicContact CE2-CD1 3.97Å; F109-L119 HydrophobicContact CZ-CD1 4.01Å; L116-L119 HydrophobicContact CB-CD1 3.92Å; L116-L119 HydrophobicContact CB-CG 4.4Å; L116-L119 HydrophobicContact CD1-CD1 4.24Å; L116-L119 WeakPolarHBondContact O-CB 3.46Å; L116-L119 PolarHBondContact O-N 2.97Å; N117-L119 PolarHBondContact O-N 3.49Å; L119-D121 VanDerWaalsContact C-N 3.34Å; L119-D121 PolarHBondContact O-N 3.12Å; L119-T122 PolarHBondContact O-N 3.1Å; L119-T122 VanDerWaalsContact O-N 3.14Å; L119-H123 PolarHBondContact O-N 3.43Å
120D90.2Very high94.8Very high20 Ų2039.1 Ų39.111%0.10721%0.206CC..THydrogen-bonded Turntrans-60-35.2-166.4-68.9-3.9000115.1S87 H88 N117 T122S87-D120 WeakPolarHBondContact CA-OD1 3.48Å; S87-D120 WeakPolarHBondContact CA-OD2 3.48Å; S87-D120 WeakPolarHBondContact CB-OD2 3.41Å; S87-D120 PolarHBondContact OG-OD2 3.07Å; H88-D120 IonicContact CE1-OD1 3.83Å; H88-D120 IonicContact CG-OD1 3.58Å; H88-D120 PolarHBondContact N-OD1 3.35Å; H88-D120 IonicContact ND1-OD1 2.76Å; H88-D120 PolarHBondContact ND1-OD1 3.24Å; N117-D120 WeakPolarHBondContact O-CB 3.29Å; N117-D120 PolarHBondContact O-N 2.87Å; D120-T122 VanDerWaalsContact C-N 3.34Å
121D86.9Confident94.7Very high105 Ų10545.6 Ų45.656%0.56124%0.237SC*.THydrogen-bonded Turntrans-87.4-11.4-175.1-63.1-32.2000112.2R82 K85 L119R82-D121 PolarHBondContact NH1-O 2.95Å; K85-D121 IonicContact NZ-OD1 2.81Å; K85-D121 PolarHBondContact NZ-OD1 3.45Å; L119-D121 VanDerWaalsContact C-N 3.34Å; L119-D121 PolarHBondContact O-N 3.12Å
122T91.5Very high94.6Very high66 Ų6646.4 Ų46.441%0.40525%0.245SC..THydrogen-bonded Turntrans-105.3-43.9-178.5-54.30000111.2D98 L119 D120D98-T122 HydrophobicContact CB-CG2 3.76Å; D98-T122 WeakPolarHBondContact CB-O 3.5Å; L119-T122 PolarHBondContact O-N 3.1Å; L119-T122 VanDerWaalsContact O-N 3.14Å; D120-T122 VanDerWaalsContact C-N 3.34Å
123H94.5Very high94.6Very high32 Ų3249.4 Ų49.415%0.14826%0.26CS..SBendtrans-108.9139.5-171.2-59.5-67.2000112.1M96 D98 F109 L119M96-H123 WeakPolarHBondContact O-CB 3.27Å; M96-H123 PolarHBondContact O-ND1 2.91Å; D98-H123 PolarHBondContact N-ND1 2.93Å; F109-H123 HydrophobicContact CE1-CB 3.71Å; F109-H123 AromaticContact CE1-CD2 4Å; F109-H123 AromaticContact CE1-CG 3.5Å; F109-H123 AromaticContact CE1-ND1 3.7Å; F109-H123 HydrophobicContact CZ-CB 3.77Å; F109-H123 AromaticContact CZ-CG 3.83Å; L119-H123 PolarHBondContact O-N 3.43Å
124T95.4Very high94.6Very high9 Ų952.2 Ų52.26%0.05527%0.272CS..EExtended strand (participates in β ladder)trans-94.9109.7-179-59.20000110.1K21 E81 S95 M96 H104 F126K21-T124 HydrophobicContact CD-CG2 3.8Å; K21-T124 HydrophobicContact CG-CG2 4.42Å; E81-T124 HydrophobicContact CB-CG2 4.42Å; E81-T124 WeakPolarHBondContact O-CG2 3.35Å; S95-T124 CarbonylContact C-O 3.55Å; S95-T124 VanDerWaalsContact CA-O 3.27Å; S95-T124 WeakPolarHBondContact CA-O 3.32Å; M96-T124 PolarHBondContact N-O 3.04Å; H104-T124 WeakPolarHBondContact NE2-CB 3.41Å; H104-T124 PolarHBondContact NE2-OG1 3.15Å; T124-F126 PolarHBondContact O-N 2.94Å
125V96.9Very high94.7Very high3 Ų347.9 Ų47.92%0.01825%0.249CC..EExtended strand (participates in β ladder)trans-65.6128.8167.8-173.60000108.9Y17 K21 I86 L93 S95Y17-V125 HydrophobicContact CD2-CG1 4.38Å; Y17-V125 HydrophobicContact CE2-CG1 4.03Å; K21-V125 WeakPolarHBondContact CG-O 3.3Å; I86-V125 HydrophobicContact CB-CB 4.08Å; I86-V125 HydrophobicContact CB-CG2 4.46Å; I86-V125 HydrophobicContact CG2-CB 3.85Å; I86-V125 HydrophobicContact CG2-CG1 3.78Å; I86-V125 HydrophobicContact CG2-CG2 4.21Å; I86-V125 WeakPolarHBondContact O-CG2 3.25Å; L93-V125 HydrophobicContact CB-CG1 4.44Å; S95-V125 WeakPolarHBondContact OG-CA 3.13Å; S95-V125 WeakPolarHBondContact OG-CG2 3.31Å
126F97Very high94.8Very high0 Ų042.7 Ų42.70%022%0.221CC..EExtended strand (participates in β ladder)trans-132.1-1.2-179.273-85.9000113.9L16 Y17 K21 T24 F28 V94 M96 F108 T124L16-F126 WeakPolarHBondContact CA-O 3.42Å; L16-F126 HydrophobicContact CD2-CD2 3.9Å; L16-F126 HydrophobicContact CD2-CE2 3.81Å; Y17-F126 PolarHBondContact N-O 3.27Å; K21-F126 HydrophobicContact CB-CB 4.3Å; K21-F126 HydrophobicContact CG-CB 4.45Å; T24-F126 HydrophobicContact CG2-CB 3.61Å; T24-F126 HydrophobicContact CG2-CD1 4.02Å; T24-F126 HydrophobicContact CG2-CD2 4.47Å; T24-F126 HydrophobicContact CG2-CG 3.79Å; F28-F126 HydrophobicContact CB-CD2 4.44Å; F28-F126 HydrophobicContact CB-CE2 3.84Å; F28-F126 HydrophobicContact CB-CZ 4.41Å; F28-F126 AromaticContact CD1-CE2 3.85Å; F28-F126 HydrophobicContact CD1-CE2 3.85Å; F28-F126 AromaticContact CD2-CE2 3.74Å; F28-F126 HydrophobicContact CD2-CE2 3.74Å; F28-F126 AromaticContact CD2-CZ 3.64Å; F28-F126 HydrophobicContact CD2-CZ 3.64Å; F28-F126 HydrophobicContact CE1-CE2 4.33Å; F28-F126 HydrophobicContact CE2-CE2 4.23Å; F28-F126 AromaticContact CE2-CZ 3.98Å; F28-F126 HydrophobicContact CE2-CZ 3.98Å; F28-F126 AromaticContact CG-CE2 3.52Å; F28-F126 HydrophobicContact CG-CE2 3.52Å; F28-F126 AromaticContact CG-CZ 3.95Å; F28-F126 HydrophobicContact CG-CZ 3.95Å; F28-F126 HydrophobicContact CZ-CE2 4.5Å; V94-F126 HydrophobicContact CB-CE1 4.32Å; V94-F126 HydrophobicContact CB-CZ 4.27Å; V94-F126 HydrophobicContact CG1-CE1 3.66Å; V94-F126 HydrophobicContact CG1-CE2 4.27Å; V94-F126 HydrophobicContact CG1-CZ 3.46Å; V94-F126 VanDerWaalsContact CG1-CZ 3.46Å; V94-F126 WeakPolarHBondContact O-CD1 3.33Å; V94-F126 PolarHBondContact O-N 3.23Å; M96-F126 HydrophobicContact CG-CD1 3.72Å; M96-F126 HydrophobicContact CG-CE1 3.8Å; M96-F126 HydrophobicContact SD-CD1 4.23Å; M96-F126 HydrophobicContact SD-CE1 3.72Å; M96-F126 HydrophobicContact SD-CZ 4.2Å; F108-F126 HydrophobicContact CB-CE1 4.12Å; F108-F126 HydrophobicContact CB-CZ 4.32Å; T124-F126 PolarHBondContact O-N 2.94Å
127G97.2Very high94.9Very high0 Ų047.5 Ų47.50%024%0.243CC..EExtended strand (participates in β ladder)trans-174.6-17417400000113.4D15 V94D15-G127 CarbonylContact O-C 3.6Å; D15-G127 WeakPolarHBondContact O-CA 3.28Å; V94-G127 PolarHBondContact N-O 2.89Å; V94-G127 PolarHBondContact O-N 3.29Å
128Y97.4Very high95.1Very high57 Ų5748.3 Ų48.322%0.22424%0.243CC..EExtended strand (participates in β ladder)trans-147.5159.1177.168.4-78.6000111.1L14 D15 Y17 G92 A130L14-Y128 CarbonylContact C-O 3.56Å; L14-Y128 WeakPolarHBondContact CA-O 3.44Å; D15-Y128 HydrophobicContact CB-CD1 4.25Å; D15-Y128 HydrophobicContact CB-CE1 3.62Å; D15-Y128 HydrophobicContact CB-CE2 4.32Å; D15-Y128 PolarHBondContact N-O 3.48Å; D15-Y128 PolarHBondContact O-N 3.06Å; D15-Y128 WeakPolarHBondContact OD2-CE1 3.25Å; D15-Y128 VanDerWaalsContact OD2-CZ 3.3Å; D15-Y128 PolarHBondContact OD2-OH 3.16Å; Y17-Y128 AromaticContact CE1-CD1 3.88Å; Y17-Y128 HydrophobicContact CE1-CD1 3.88Å; Y17-Y128 HydrophobicContact CE1-CE1 4Å; Y17-Y128 HydrophobicContact CE2-CD1 4.41Å; Y17-Y128 AromaticContact CZ-CD1 3.63Å; Y17-Y128 WeakPolarHBondContact OH-CD1 3.32Å; G92-Y128 CarbonylContact O-C 3.48Å; G92-Y128 VanDerWaalsContact O-CA 3.31Å; G92-Y128 WeakPolarHBondContact O-CA 3.48Å; Y128-A130 HydrophobicContact CE2-CB 4.21Å; Y128-A130 PolarHBondContact O-N 3.09Å
129I97.9Very high95.3Very high10 Ų1041.3 Ų41.35%0.05122%0.216CC..EExtended strand (participates in β ladder)trans-75.1114.3173.1-60.5176.1000108.3L12 V13 L14 G92 I110 E131 M133 V136L12-I129 HydrophobicContact CD1-CG1 4.41Å; V13-I129 CarbonylContact O-C 3.53Å; L14-I129 HydrophobicContact CD2-CB 4.41Å; L14-I129 HydrophobicContact CD2-CG1 3.64Å; G92-I129 PolarHBondContact O-N 3.4Å; I110-I129 HydrophobicContact CG2-CD1 3.75Å; I129-E131 WeakPolarHBondContact CG2-O 3.4Å; I129-M133 HydrophobicContact CB-SD 3.75Å; I129-M133 HydrophobicContact CG2-CG 4.26Å; I129-M133 HydrophobicContact CG2-SD 3.7Å; I129-V136 HydrophobicContact CD1-CG2 3.53Å
130A96.7Very high95.5Very high50 Ų5041.9 Ų41.941%0.41322%0.219SC..EExtended strand (participates in β ladder)trans-85.2-40.3174.700000111.6V13 D15 Y128V13-A130 PolarHBondContact O-N 2.79Å; D15-A130 HydrophobicContact CB-CB 4.11Å; Y128-A130 HydrophobicContact CE2-CB 4.21Å; Y128-A130 PolarHBondContact O-N 3.09Å
131E96.9Very high95.7Very high136 Ų13647.7 Ų47.764%0.63625%0.246SC*.EExtended strand (participates in β ladder)trans-136.9152.2177.2-58.1-176.1173.700110.4L12 V13 I129L12-E131 CarbonylContact C-O 3.52Å; L12-E131 WeakPolarHBondContact CA-O 3.48Å; V13-E131 HydrophobicContact CB-CB 3.98Å; V13-E131 HydrophobicContact CB-CG 4.49Å; V13-E131 HydrophobicContact CG2-CB 4.03Å; V13-E131 PolarHBondContact N-O 3.21Å; V13-E131 PolarHBondContact O-N 2.82Å; I129-E131 WeakPolarHBondContact CG2-O 3.4Å
132G95.7Very high96.1Very high17 Ų1743.7 Ų43.718%0.17523%0.225CC..  trans8735.1-177.900000114.1D134 F135G132-D134 VanDerWaalsContact CA-OD1 3.26Å; G132-D134 WeakPolarHBondContact CA-OD1 3.35Å; G132-D134 PolarHBondContact O-N 3.42Å; G132-F135 VanDerWaalsContact O-CB 3.25Å; G132-F135 WeakPolarHBondContact O-CB 3.43Å; G132-F135 PolarHBondContact O-N 3.47Å; G132-F135 VanDerWaalsContact O-N 3.12Å
133M96Very high96.2Very high70 Ų7049.1 Ų49.135%0.34524%0.239SC..THydrogen-bonded Turntrans-63.7-20.6177.5-73.2-63.7-67.900113.3K91 I129 F135 V136K91-M133 HydrophobicContact CG-CE 4.2Å; I129-M133 HydrophobicContact CB-SD 3.75Å; I129-M133 HydrophobicContact CG2-CG 4.26Å; I129-M133 HydrophobicContact CG2-SD 3.7Å; M133-F135 PolarHBondContact O-N 3.19Å; M133-V136 HydrophobicContact CE-CG2 4.36Å; M133-V136 VanDerWaalsContact O-CB 3.31Å; M133-V136 WeakPolarHBondContact O-CB 3.44Å; M133-V136 PolarHBondContact O-N 3.41Å; M133-V136 HydrophobicContact SD-CG2 4.4Å
134D96.6Very high96.2Very high69 Ų6949.1 Ų49.137%0.36924%0.243SC..Hα-helixtrans-60.3-27.5172.562.2-57.2000112.4G132 V136 E137 K138G132-D134 VanDerWaalsContact CA-OD1 3.26Å; G132-D134 WeakPolarHBondContact CA-OD1 3.35Å; G132-D134 PolarHBondContact O-N 3.42Å; D134-V136 VanDerWaalsContact C-N 3.27Å; D134-V136 PolarHBondContact O-N 2.95Å; D134-E137 PolarHBondContact O-N 3.25Å; D134-K138 WeakPolarHBondContact O-CG 3.28Å; D134-K138 PolarHBondContact O-N 2.83Å; D134-K138 IonicContact OD2-NZ 2.69Å; D134-K138 PolarHBondContact OD2-NZ 2.83Å
135F96.9Very high96Very high0 Ų050.4 Ų50.40%025%0.249CC..Hα-helixtrans-57-41.9171.1173.3-93.7000111.9T7 L9 L12 F42 I110 G132 M133 E137 K138 I139T7-F135 HydrophobicContact CG2-CE2 4.03Å; T7-F135 WeakPolarHBondContact OG1-CD2 3.38Å; T7-F135 VanDerWaalsContact OG1-CE2 3.26Å; T7-F135 WeakPolarHBondContact OG1-CE2 3.31Å; L9-F135 HydrophobicContact CB-CD2 3.88Å; L9-F135 HydrophobicContact CB-CE2 4.08Å; L9-F135 HydrophobicContact CD1-CE2 4.39Å; L12-F135 HydrophobicContact CD2-CB 4Å; L12-F135 HydrophobicContact CD2-CD1 3.52Å; L12-F135 HydrophobicContact CD2-CD2 3.72Å; L12-F135 HydrophobicContact CD2-CE1 3.85Å; L12-F135 HydrophobicContact CD2-CE2 4.03Å; L12-F135 HydrophobicContact CD2-CG 3.44Å; L12-F135 VanDerWaalsContact CD2-CG 3.44Å; L12-F135 HydrophobicContact CD2-CZ 4.09Å; F42-F135 HydrophobicContact CE1-CE1 4.47Å; F42-F135 HydrophobicContact CE1-CZ 4.01Å; F42-F135 HydrophobicContact CE2-CE2 4.45Å; F42-F135 AromaticContact CE2-CZ 3.93Å; F42-F135 HydrophobicContact CE2-CZ 3.93Å; F42-F135 HydrophobicContact CZ-CE1 4.26Å; F42-F135 HydrophobicContact CZ-CE2 4.43Å; F42-F135 AromaticContact CZ-CZ 3.53Å; F42-F135 HydrophobicContact CZ-CZ 3.53Å; I110-F135 HydrophobicContact CD1-CE1 3.89Å; G132-F135 VanDerWaalsContact O-CB 3.25Å; G132-F135 WeakPolarHBondContact O-CB 3.43Å; G132-F135 PolarHBondContact O-N 3.47Å; G132-F135 VanDerWaalsContact O-N 3.12Å; M133-F135 PolarHBondContact O-N 3.19Å; F135-E137 VanDerWaalsContact C-N 3.28Å; F135-E137 PolarHBondContact O-N 3.48Å; F135-K138 PolarHBondContact O-N 3.33Å; F135-I139 HydrophobicContact CD1-CG2 4.27Å; F135-I139 HydrophobicContact CE1-CB 4.27Å; F135-I139 HydrophobicContact CE1-CD1 3.95Å; F135-I139 HydrophobicContact CE1-CG2 3.95Å; F135-I139 HydrophobicContact CE2-CD1 4.17Å; F135-I139 HydrophobicContact CZ-CB 4.17Å; F135-I139 HydrophobicContact CZ-CD1 3.42Å; F135-I139 VanDerWaalsContact CZ-CD1 3.42Å; F135-I139 HydrophobicContact CZ-CG1 4.37Å; F135-I139 HydrophobicContact CZ-CG2 4.34Å; F135-I139 WeakPolarHBondContact O-CB 3.19Å; F135-I139 VanDerWaalsContact O-CG2 3.25Å; F135-I139 WeakPolarHBondContact O-CG2 3.36Å; F135-I139 PolarHBondContact O-N 3.07Å
136V96.5Very high95.8Very high3 Ų360.5 Ų60.52%0.01829%0.293CS..Hα-helixtrans-61.7-40.1-178.8179.30000110.4K91 L112 I129 M133 D134 N140K91-V136 HydrophobicContact CB-CG1 4.31Å; K91-V136 HydrophobicContact CD-CG1 4.28Å; L112-V136 HydrophobicContact CD2-CG1 3.78Å; I129-V136 HydrophobicContact CD1-CG2 3.53Å; M133-V136 HydrophobicContact CE-CG2 4.36Å; M133-V136 VanDerWaalsContact O-CB 3.31Å; M133-V136 WeakPolarHBondContact O-CB 3.44Å; M133-V136 PolarHBondContact O-N 3.41Å; M133-V136 HydrophobicContact SD-CG2 4.4Å; D134-V136 VanDerWaalsContact C-N 3.27Å; D134-V136 PolarHBondContact O-N 2.95Å; V136-N140 WeakPolarHBondContact O-CB 3.11Å; V136-N140 PolarHBondContact O-N 2.8Å
137E95.9Very high95.5Very high111 Ų11166.8 Ų66.852%0.51933%0.327SS..Hα-helixtrans-70.2-50178.5-64.5177177.300110.7K91 D134 F135 I139 N140 E141K91-E137 IonicContact NZ-OE1 2.75Å; D134-E137 PolarHBondContact O-N 3.25Å; F135-E137 VanDerWaalsContact C-N 3.28Å; F135-E137 PolarHBondContact O-N 3.48Å; E137-I139 PolarHBondContact O-N 3Å; E137-N140 WeakPolarHBondContact O-CB 3.35Å; E137-N140 PolarHBondContact O-N 3.15Å; E137-E141 PolarHBondContact O-N 3.42Å
138K96.4Very high95.3Very high90 Ų9067.2 Ų67.239%0.39133%0.331SS..Hα-helixtrans-58.8-47.4179.2-70.2168.1-179.8165.50112.6L9 D134 F135 N140 E141L9-K138 HydrophobicContact CB-CB 4.32Å; L9-K138 HydrophobicContact CB-CD 4.42Å; L9-K138 HydrophobicContact CD1-CB 4.25Å; L9-K138 VanDerWaalsContact O-CD 3.24Å; L9-K138 WeakPolarHBondContact O-CD 3.38Å; L9-K138 PolarHBondContact O-NZ 2.9Å; L9-K138 VanDerWaalsContact O-NZ 3.16Å; D134-K138 WeakPolarHBondContact O-CG 3.28Å; D134-K138 PolarHBondContact O-N 2.83Å; D134-K138 IonicContact OD2-NZ 2.69Å; D134-K138 PolarHBondContact OD2-NZ 2.83Å; F135-K138 PolarHBondContact O-N 3.33Å; K138-N140 VanDerWaalsContact C-N 3.28Å; K138-N140 PolarHBondContact O-N 2.9Å; K138-E141 PolarHBondContact O-N 2.91Å
139I96.7Very high95.1Very high0 Ų065.6 Ų65.60%032%0.324CS..Hα-helixtrans-68.7-30.6-178.3-163.1162.8000111.8L9 F42 V45 A51 L112 F135 E137 E141 V142 V154L9-I139 HydrophobicContact CD1-CB 3.77Å; L9-I139 HydrophobicContact CD1-CG1 4.08Å; F42-I139 HydrophobicContact CB-CD1 4.29Å; F42-I139 HydrophobicContact CD1-CD1 3.62Å; F42-I139 HydrophobicContact CD2-CD1 4.25Å; F42-I139 HydrophobicContact CE1-CD1 3.95Å; F42-I139 HydrophobicContact CG-CD1 3.78Å; F42-I139 HydrophobicContact CZ-CD1 4.4Å; V45-I139 HydrophobicContact CG1-CG1 4.21Å; V45-I139 WeakPolarHBondContact CG1-O 3.35Å; V45-I139 HydrophobicContact CG2-CD1 4.14Å; V45-I139 HydrophobicContact CG2-CG1 4.09Å; A51-I139 HydrophobicContact CB-CD1 3.72Å; A51-I139 HydrophobicContact CB-CG1 4.3Å; A51-I139 HydrophobicContact CB-CG2 4.36Å; L112-I139 HydrophobicContact CD1-CG2 4.21Å; L112-I139 HydrophobicContact CD2-CG2 3.55Å; F135-I139 HydrophobicContact CD1-CG2 4.27Å; F135-I139 HydrophobicContact CE1-CB 4.27Å; F135-I139 HydrophobicContact CE1-CD1 3.95Å; F135-I139 HydrophobicContact CE1-CG2 3.95Å; F135-I139 HydrophobicContact CE2-CD1 4.17Å; F135-I139 HydrophobicContact CZ-CB 4.17Å; F135-I139 HydrophobicContact CZ-CD1 3.42Å; F135-I139 VanDerWaalsContact CZ-CD1 3.42Å; F135-I139 HydrophobicContact CZ-CG1 4.37Å; F135-I139 HydrophobicContact CZ-CG2 4.34Å; F135-I139 WeakPolarHBondContact O-CB 3.19Å; F135-I139 VanDerWaalsContact O-CG2 3.25Å; F135-I139 WeakPolarHBondContact O-CG2 3.36Å; F135-I139 PolarHBondContact O-N 3.07Å; E137-I139 PolarHBondContact O-N 3Å; I139-E141 VanDerWaalsContact C-N 3.27Å; I139-E141 PolarHBondContact O-N 3.4Å; I139-V142 WeakPolarHBondContact O-CB 3.17Å; I139-V142 PolarHBondContact O-N 3.2Å; I139-V154 HydrophobicContact CD1-CG1 4.34Å
140N95.9Very high95Very high31 Ų3165.1 Ų65.117%0.16632%0.322CS..Hα-helixtrans-69.1-27177.4-166.144.4000112.7K47 N48 L112 V136 E137 K138K47-N140 VanDerWaalsContact CA-OD1 3.25Å; K47-N140 WeakPolarHBondContact CA-OD1 3.47Å; K47-N140 WeakPolarHBondContact CD-O 3.39Å; K47-N140 WeakPolarHBondContact CE-O 3.33Å; K47-N140 WeakPolarHBondContact CG-O 3.48Å; N48-N140 PolarHBondContact N-OD1 3.37Å; N48-N140 PolarHBondContact OD1-ND2 3.03Å; L112-N140 HydrophobicContact CD1-CB 4.19Å; V136-N140 WeakPolarHBondContact O-CB 3.11Å; V136-N140 PolarHBondContact O-N 2.8Å; E137-N140 WeakPolarHBondContact O-CB 3.35Å; E137-N140 PolarHBondContact O-N 3.15Å; K138-N140 VanDerWaalsContact C-N 3.28Å; K138-N140 PolarHBondContact O-N 2.9Å
141E95.3Very high94.7Very high142 Ų14268 Ų6866%0.66433%0.325SS*.Hα-helixtrans-79.5-19.6177.5-70.2-177.4171.600113.4K47 E137 K138 I139 Y143K47-E141 PolarHBondContact NZ-O 3.22Å; E137-E141 PolarHBondContact O-N 3.42Å; K138-E141 PolarHBondContact O-N 2.91Å; I139-E141 VanDerWaalsContact C-N 3.27Å; I139-E141 PolarHBondContact O-N 3.4Å; E141-Y143 PolarHBondContact O-N 2.69Å
142V94.4Very high94.4Very high21 Ų2166.3 Ų66.313%0.12731%0.313CS..SBendtrans-53.1132-177.1175.10000112.1L9 K47 I139 C144 P150 V154L9-V142 HydrophobicContact CD1-CG2 4.06Å; K47-V142 VanDerWaalsContact CE-O 3.28Å; K47-V142 WeakPolarHBondContact CE-O 3.41Å; I139-V142 WeakPolarHBondContact O-CB 3.17Å; I139-V142 PolarHBondContact O-N 3.2Å; V142-C144 PolarHBondContact O-N 2.78Å; V142-C144 PolarHBondContact O-SG 3.47Å; V142-P150 HydrophobicContact CG1-CB 3.68Å; V142-P150 HydrophobicContact CG1-CG 4.06Å; V142-V154 HydrophobicContact CG2-CG2 4.29Å
143Y93.8Very high94.3Very high181 Ų18165.7 Ų65.771%0.7131%0.306SS*.  trans-72.3123.4174-65-79.2000110.3E141 F151E141-Y143 PolarHBondContact O-N 2.69Å; Y143-F151 WeakPolarHBondContact O-CD2 3.47Å; Y143-F151 PolarHBondContact O-N 3.09Å
144C93.9Very high94.2Very high32 Ų3262.6 Ų62.622%0.21629%0.291CS..BIsolated β-bridgetrans-120.5154.5-177.9-61.40000111V142 R149 F151V142-C144 PolarHBondContact O-N 2.78Å; V142-C144 PolarHBondContact O-SG 3.47Å; C144-R149 WeakPolarHBondContact CA-O 3.47Å; C144-F151 WeakPolarHBondContact O-CE2 3.17Å
145D92.6Very high94Very high36 Ų3660.2 Ų60.219%0.19328%0.277CS..  trans-75.4-177.2172.274.97.7000112.2N147 G148 R149 F151 R189D145-N147 PolarHBondContact O-N 3Å; D145-N147 VanDerWaalsContact O-N 3.15Å; D145-N147 VanDerWaalsContact OD1-CA 3.29Å; D145-N147 WeakPolarHBondContact OD1-CA 3.49Å; D145-N147 WeakPolarHBondContact OD1-CB 3.25Å; D145-N147 PolarHBondContact OD1-N 2.97Å; D145-G148 PolarHBondContact O-N 3.14Å; D145-G148 PolarHBondContact OD1-N 3.31Å; D145-R149 PolarHBondContact N-O 2.84Å; D145-R149 PolarHBondContact OD1-N 3.27Å; D145-F151 HydrophobicContact CB-CE1 4.35Å; D145-F151 HydrophobicContact CB-CE2 4.35Å; D145-F151 HydrophobicContact CB-CZ 3.97Å; D145-R189 IonicContact OD2-CZ 2.79Å; D145-R189 IonicContact OD2-NH1 3.86Å; D145-R189 IonicContact OD2-NH2 3.76Å; D145-R189 PolarHBondContact OD2-NH2 3.25Å
146K92.5Very high94Very high215 Ų21560.2 Ų60.294%0.93528%0.277SS*.THydrogen-bonded Turntrans-62.2-20.1178.9-61.2-179.6-177.8178.90114
147N91.2Very high93.7Very high132 Ų13262.9 Ų62.971%0.70629%0.289SS*.THydrogen-bonded Turntrans-94.62.7178.2-56.3-40.4000111.9D145 R149D145-N147 PolarHBondContact O-N 3Å; D145-N147 VanDerWaalsContact O-N 3.15Å; D145-N147 VanDerWaalsContact OD1-CA 3.29Å; D145-N147 WeakPolarHBondContact OD1-CA 3.49Å; D145-N147 WeakPolarHBondContact OD1-CB 3.25Å; D145-N147 PolarHBondContact OD1-N 2.97Å; N147-R149 VanDerWaalsContact C-N 3.3Å
148G92.4Very high93.6Very high9 Ų959.8 Ų59.89%0.09327%0.274CS..SBendtrans789.8-174.800000113.6C44 V45 D145 P150C44-G148 CarbonylContact C-O 3.53Å; C44-G148 WeakPolarHBondContact CA-O 3.43Å; V45-G148 PolarHBondContact N-O 2.73Å; D145-G148 PolarHBondContact O-N 3.14Å; D145-G148 PolarHBondContact OD1-N 3.31Å; G148-P150 WeakPolarHBondContact O-CD 3.32Å
149R93.6Very high93.4Very high23 Ų2355.5 Ų55.59%0.08726%0.255CS..  trans-82.9124177.5178.568.7-173.1-144.4-6.6109.6H43 G58 C144 D145 N147 N153 D187 R189H43-R149 WeakPolarHBondContact O-CD 3.24Å; G58-R149 PolarHBondContact O-NH1 3.17Å; C144-R149 WeakPolarHBondContact CA-O 3.47Å; D145-R149 PolarHBondContact N-O 2.84Å; D145-R149 PolarHBondContact OD1-N 3.27Å; N147-R149 VanDerWaalsContact C-N 3.3Å; R149-N153 PolarHBondContact NH2-OD1 3.28Å; R149-N153 VanDerWaalsContact NH2-OD1 3.13Å; R149-D187 IonicContact NH2-OD2 2.88Å; R149-D187 PolarHBondContact NH2-OD2 2.85Å; R149-R189 VanDerWaalsContact CG-NH1 3.35Å; R149-R189 PolarHBondContact O-NH1 3.36Å; R149-R189 VanDerWaalsContact O-NH1 3.09Å
150P94.4Very high93.3Very high0 Ų058.7 Ų58.70%027%0.272CS..BIsolated β-bridgetrans-52.3140.1175.5-33.240.2000114.1F42 V45 V142 G148 R152 R189F42-P150 WeakPolarHBondContact O-CD 3.47Å; V45-P150 HydrophobicContact CB-CG 4.3Å; V45-P150 HydrophobicContact CG2-CG 3.78Å; V142-P150 HydrophobicContact CG1-CB 3.68Å; V142-P150 HydrophobicContact CG1-CG 4.06Å; G148-P150 WeakPolarHBondContact O-CD 3.32Å; P150-R152 WeakPolarHBondContact CB-O 3.46Å; P150-R189 WeakPolarHBondContact O-CD 3.48Å; P150-R189 PolarHBondContact O-NH1 2.76Å
151F91.7Very high93.2Very high109 Ų10958.8 Ų58.848%0.47827%0.273SS..SBendtrans-72.1-37.6173.5-78.5-72.2000112.5Y143 C144 D145 R189 L190Y143-F151 WeakPolarHBondContact O-CD2 3.47Å; Y143-F151 PolarHBondContact O-N 3.09Å; C144-F151 WeakPolarHBondContact O-CE2 3.17Å; D145-F151 HydrophobicContact CB-CE1 4.35Å; D145-F151 HydrophobicContact CB-CE2 4.35Å; D145-F151 HydrophobicContact CB-CZ 3.97Å; F151-R189 WeakPolarHBondContact O-CB 3.49Å; F151-L190 PolarHBondContact O-N 2.76Å
152R91.1Very high93.1Very high102 Ų10256.8 Ų56.839%0.38527%0.266SS..BIsolated β-bridgetrans-97.1130.1166.4-179.3175-90.1166.2-4.2109P150 V154 L190 E194P150-R152 WeakPolarHBondContact CB-O 3.46Å; R152-V154 PolarHBondContact O-N 3.37Å; R152-L190 CarbonylContact C-O 3.41Å; R152-L190 WeakPolarHBondContact CA-O 3.43Å; R152-L190 HydrophobicContact CB-CB 4.17Å; R152-L190 HydrophobicContact CG-CB 4.36Å; R152-E194 PolarHBondContact NH2-O 3.36Å
153N92.2Very high92.9Very high3 Ų359.9 Ų59.92%0.01628%0.282CS..  trans-62.2130.7180-77.8-28.4000110.5L41 R149 R155 L190 E191L41-N153 HydrophobicContact CD2-CB 3.79Å; R149-N153 PolarHBondContact NH2-OD1 3.28Å; R149-N153 VanDerWaalsContact NH2-OD1 3.13Å; N153-R155 PolarHBondContact ND2-NH2 3.1Å; N153-L190 PolarHBondContact N-O 2.91Å; N153-E191 VanDerWaalsContact ND2-CD 3.26Å; N153-E191 PolarHBondContact ND2-OE1 3.28Å; N153-E191 VanDerWaalsContact ND2-OE1 3.14Å; N153-E191 PolarHBondContact ND2-OE2 2.9Å
154V94.1Very high92.7Very high6 Ų652.8 Ų52.84%0.03626%0.256CS..  trans-115.7123.3171.2-177.90000107L9 L41 F42 I139 V142 R152L9-V154 HydrophobicContact CD1-CG1 3.84Å; L9-V154 HydrophobicContact CD1-CG2 4.13Å; L9-V154 HydrophobicContact CG-CG1 3.95Å; L9-V154 HydrophobicContact CG-CG2 4.43Å; L41-V154 WeakPolarHBondContact CA-O 3.44Å; F42-V154 HydrophobicContact CB-CB 4.33Å; F42-V154 HydrophobicContact CD2-CB 4.3Å; F42-V154 HydrophobicContact CD2-CG1 3.75Å; F42-V154 HydrophobicContact CE2-CG1 4.35Å; F42-V154 HydrophobicContact CG-CG1 4.4Å; F42-V154 PolarHBondContact N-O 3.12Å; I139-V154 HydrophobicContact CD1-CG1 4.34Å; V142-V154 HydrophobicContact CG2-CG2 4.29Å; R152-V154 PolarHBondContact O-N 3.37Å
155R93.7Very high92.6Very high19 Ų1954 Ų547%0.07226%0.264CS..EExtended strand (participates in β ladder)trans-124.4155.8-172.1-63.6176.4-173.3-89.44.9111.4T7 S8 F39 C40 L41 N153 E191T7-R155 CarbonylContact C-O 3.52Å; T7-R155 WeakPolarHBondContact CA-O 3.29Å; T7-R155 WeakPolarHBondContact CB-O 3.25Å; S8-R155 PolarHBondContact N-O 3.36Å; S8-R155 PolarHBondContact OG-N 2.86Å; S8-R155 PolarHBondContact OG-O 3.3Å; F39-R155 PolarHBondContact O-NH1 3.37Å; C40-R155 CarbonylContact O-C 3.55Å; C40-R155 VanDerWaalsContact O-CA 3.29Å; C40-R155 WeakPolarHBondContact O-CA 3.18Å; L41-R155 HydrophobicContact CD2-CG 3.65Å; L41-R155 HydrophobicContact CG-CG 4.27Å; N153-R155 PolarHBondContact ND2-NH2 3.1Å; R155-E191 IonicContact CZ-OE2 3.28Å; R155-E191 IonicContact NE-OE2 3.76Å; R155-E191 IonicContact NH2-OE1 3.55Å; R155-E191 PolarHBondContact NH2-OE1 3.23Å; R155-E191 IonicContact NH2-OE2 3.61Å; R155-E191 PolarHBondContact NH2-OE2 2.85Å
156I95Very high92.4Very high0 Ų054.3 Ų54.30%026%0.264CS..EExtended strand (participates in β ladder)trans-90.7105.1162.1-57.9171.2000106.3E6 T7 F37 N38 F39 C40 F42 S53 F108 T159E6-I156 CarbonylContact O-C 3.55Å; T7-I156 HydrophobicContact CG2-CG1 4.31Å; F37-I156 HydrophobicContact CB-CD1 4.48Å; N38-I156 CarbonylContact C-O 3.55Å; F39-I156 WeakPolarHBondContact CA-O 3.46Å; F39-I156 PolarHBondContact N-O 3.5Å; C40-I156 PolarHBondContact O-N 2.84Å; F42-I156 HydrophobicContact CE2-CD1 4.33Å; F42-I156 HydrophobicContact CE2-CG1 3.72Å; F42-I156 HydrophobicContact CZ-CD1 4.42Å; F42-I156 HydrophobicContact CZ-CG1 4.2Å; S53-I156 WeakPolarHBondContact OG-CD1 3.35Å; F108-I156 HydrophobicContact CE1-CD1 4.48Å; F108-I156 HydrophobicContact CZ-CD1 3.84Å; I156-T159 HydrophobicContact CG2-CG2 3.77Å
157H92Very high92.1Very high59 Ų5951.5 Ų51.527%0.27326%0.259SS..EExtended strand (participates in β ladder)trans-66.2-46.6178.7-62.1-71.5000111.5E6 T7 S8 N38 E192E6-H157 PolarHBondContact O-N 3.25Å; T7-H157 VanDerWaalsContact C-CD2 3.44Å; S8-H157 WeakPolarHBondContact CA-NE2 3.38Å; S8-H157 PolarHBondContact N-NE2 2.6Å; N38-H157 PolarHBondContact ND2-O 2.72Å; H157-E192 IonicContact CE1-OE1 3.56Å; H157-E192 PolarHBondContact CE1-OE1 3.41Å; H157-E192 IonicContact CE1-OE2 3.87Å; H157-E192 PolarHBondContact CE1-OE2 3.24Å; H157-E192 IonicContact ND1-OE1 3.17Å; H157-E192 IonicContact NE2-OE2 3.05Å
158H91.9Very high91.5Very high45 Ų4548.5 Ų48.521%0.20825%0.245CC..EExtended strand (participates in β ladder)trans-152150.1-171.5-15777000112.4E6 K35 N38E6-H158 HydrophobicContact CB-CB 4.25Å; E6-H158 PolarHBondContact N-O 3.28Å; E6-H158 PolarHBondContact O-N 3.48Å; E6-H158 WeakPolarHBondContact OE2-CB 3.18Å; K35-H158 PolarHBondContact NZ-CE1 3Å; K35-H158 VanDerWaalsContact NZ-CE1 3.3Å; K35-H158 PolarHBondContact NZ-NE2 3.36Å; N38-H158 PolarHBondContact ND2-ND1 3.34Å
159T94.2Very high90.8Very high0 Ų049.4 Ų49.40%025%0.25CC..EExtended strand (participates in β ladder)trans-123.3127.3173.767.30000110.6L4 L5 C32 K35 F37 I156L4-T159 WeakPolarHBondContact O-CA 3.42Å; L5-T159 HydrophobicContact CD2-CG2 3.4Å; L5-T159 VanDerWaalsContact CD2-CG2 3.4Å; C32-T159 WeakPolarHBondContact CA-OG1 3.18Å; C32-T159 PolarHBondContact O-OG1 3.45Å; C32-T159 VanDerWaalsContact O-OG1 3.1Å; K35-T159 PolarHBondContact NZ-O 3.35Å; F37-T159 HydrophobicContact CB-CG2 3.8Å; I156-T159 HydrophobicContact CG2-CG2 3.77Å
160I93.7Very high90Very high67 Ų6758.6 Ų58.634%0.34429%0.29SS..EExtended strand (participates in β ladder)trans-116.8119.3178.9-54.1179.4000108V3 L4 I162V3-I160 WeakPolarHBondContact CA-O 3.42Å; L4-I160 HydrophobicContact CB-CB 4.23Å; L4-I160 HydrophobicContact CD2-CB 4.48Å; L4-I160 HydrophobicContact CD2-CD1 4.08Å; L4-I160 PolarHBondContact N-O 2.82Å; L4-I160 PolarHBondContact O-N 2.94Å; I160-I162 PolarHBondContact O-N 3.14Å
161V93.8Very high89.1Confident33 Ų3366.7 Ų66.720%0.233%0.33CS..EExtended strand (participates in β ladder)trans-84.6113.9174.1179.10000107.8V3 I29 C32 K33 D164V3-V161 HydrophobicContact CG2-CG2 4.35Å; I29-V161 HydrophobicContact CG2-CG1 3.79Å; I29-V161 HydrophobicContact CG2-CG2 4.21Å; C32-V161 HydrophobicContact CB-CG2 3.65Å; K33-V161 HydrophobicContact CG-CB 4.35Å; K33-V161 HydrophobicContact CG-CG2 3.8Å; V161-D164 HydrophobicContact CG1-CB 3.97Å
162I92.7Very high88.4Confident101 Ų10162.7 Ų62.752%0.51831%0.314SS..SBendtrans-77.9-45.7-178.7-58174.4000109.4A2 L4 V13 I160A2-I162 HydrophobicContact CB-CB 4.17Å; A2-I162 HydrophobicContact CB-CD1 3.93Å; A2-I162 WeakPolarHBondContact O-CB 3.36Å; A2-I162 PolarHBondContact O-N 2.94Å; L4-I162 HydrophobicContact CB-CD1 4.13Å; L4-I162 HydrophobicContact CB-CG1 4.35Å; V13-I162 HydrophobicContact CG1-CD1 4.14Å; I160-I162 PolarHBondContact O-N 3.14Å
163D90.1Very high87.8Confident85 Ų8569.4 Ų69.446%0.45534%0.339SS..  trans-139.4126.8-179.3-175.829.7000110.5A2A2-D163 PolarHBondContact O-N 3.29Å
164D90.8Very high87.3Confident32 Ų3271.8 Ų71.817%0.17135%0.348CS..  trans-119.7105.3177.7-177.76.1000109.5I29 K30 K33 V161 F166I29-D164 HydrophobicContact CG2-CB 4.06Å; K30-D164 IonicContact NZ-OD1 3.33Å; K30-D164 PolarHBondContact NZ-OD1 2.76Å; K30-D164 IonicContact NZ-OD2 2.69Å; K30-D164 PolarHBondContact NZ-OD2 2.83Å; K33-D164 WeakPolarHBondContact CE-OD2 3.42Å; K33-D164 VanDerWaalsContact NZ-CB 3.34Å; K33-D164 IonicContact NZ-OD2 2.62Å; K33-D164 PolarHBondContact NZ-OD2 3.28Å; V161-D164 HydrophobicContact CG1-CB 3.97Å; D164-F166 PolarHBondContact O-N 2.89Å; D164-F166 PolarHBondContact OD1-N 3.39Å
165P90.9Very high86.7Confident58 Ų5873.7 Ų73.738%0.37736%0.361SS..  trans-79.8-7.2-177.636.8-38.7000112.5M1 C18M1-P165 HydrophobicContact CB-CG 4.44Å; M1-P165 HydrophobicContact CE-CB 3.47Å; M1-P165 VanDerWaalsContact CE-CB 3.47Å; M1-P165 HydrophobicContact CE-CG 3.61Å; M1-P165 HydrophobicContact CG-CB 4.02Å; M1-P165 HydrophobicContact CG-CG 3.67Å; M1-P165 HydrophobicContact SD-CB 4.41Å; M1-P165 HydrophobicContact SD-CG 4.02Å; C18-P165 HydrophobicContact CB-CG 4.23Å
166F89.4Confident85.8Confident43 Ų4380.6 Ų80.619%0.18940%0.399CS..SBendtrans-103.6141.2-171.3-56.8-70.5000111.8C18 P22 C25 T26 I29 K30 D164 T168C18-F166 HydrophobicContact CB-CE2 4.07Å; C18-F166 HydrophobicContact CB-CZ 3.72Å; P22-F166 HydrophobicContact CB-CE1 4.12Å; P22-F166 HydrophobicContact CB-CZ 4.36Å; P22-F166 WeakPolarHBondContact O-CZ 3.13Å; C25-F166 HydrophobicContact CB-CE2 3.97Å; C25-F166 HydrophobicContact CB-CZ 4.15Å; T26-F166 WeakPolarHBondContact OG1-CD1 3.19Å; T26-F166 WeakPolarHBondContact OG1-CD2 3.45Å; T26-F166 WeakPolarHBondContact OG1-CE1 3.18Å; T26-F166 WeakPolarHBondContact OG1-CG 3.29Å; T26-F166 WeakPolarHBondContact OG1-CZ 3.39Å; I29-F166 HydrophobicContact CD1-CD2 4.02Å; I29-F166 HydrophobicContact CD1-CE2 3.9Å; K30-F166 PolarHBondContact NZ-O 3.37Å; D164-F166 PolarHBondContact O-N 2.89Å; D164-F166 PolarHBondContact OD1-N 3.39Å; F166-T168 PolarHBondContact O-N 2.64Å
167D85.8Confident84.5Confident156 Ų15684.7 Ų84.783%0.83443%0.428SS*.PPolyproline II helixtrans-55.6141.1174.9-74.6-31.8000112.2K30 P169K30-D167 WeakPolarHBondContact CE-O 3.41Å; K30-D167 PolarHBondContact NZ-O 3.46Å; K30-D167 VanDerWaalsContact NZ-O 3.1Å; D167-P169 WeakPolarHBondContact O-CD 3.22Å
168T78.2Confident83.3Confident68 Ų6884 Ų8442%0.41743%0.428SS..PPolyproline II helixtrans-82.3122174.9-69.50000109.7F166 K170 Y174F166-T168 PolarHBondContact O-N 2.64Å; T168-K170 PolarHBondContact O-N 3.4Å; T168-Y174 HydrophobicContact CG2-CE2 3.53Å
169P78.5Confident81.9Confident28 Ų2889.7 Ų89.718%0.18246%0.455CS..PPolyproline II helixtrans-61.1121.5174.1-22.734.5000110.4F66 M70 D167 M171 I172F66-P169 HydrophobicContact CE1-CG 4.07Å; F66-P169 HydrophobicContact CZ-CG 3.96Å; M70-P169 HydrophobicContact CE-CB 4.14Å; M70-P169 HydrophobicContact CE-CG 3.98Å; M70-P169 HydrophobicContact SD-CB 4.46Å; M70-P169 HydrophobicContact SD-CG 3.91Å; D167-P169 WeakPolarHBondContact O-CD 3.22Å; P169-M171 PolarHBondContact O-N 3.16Å; P169-I172 HydrophobicContact CB-CD1 4.43Å; P169-I172 PolarHBondContact O-N 3.3Å
170K75.7Confident80.1Confident217 Ų21795.4 Ų95.494%0.94349%0.494SS*.THydrogen-bonded Turntrans-56.7-20.3-176.3-65.1-178.3-179.8178.30114.4T168T168-K170 PolarHBondContact O-N 3.4Å
171M75.1Confident78.3Confident170 Ų17096.2 Ų96.284%0.83750%0.499SS*.THydrogen-bonded Turntrans-83.4-11.3-173.9-163.9163.6148.500113.4P169P169-M171 PolarHBondContact O-N 3.16Å
172I77.9Confident76.2Confident25 Ų2599.7 Ų99.713%0.12852%0.524CS..  trans-111.8126.4-173.2-63.5172.6000109.9M34 F66 M70 P169 Y174M34-I172 HydrophobicContact SD-CG2 4.37Å; F66-I172 HydrophobicContact CE1-CD1 4.32Å; F66-I172 HydrophobicContact CE2-CD1 3.46Å; F66-I172 VanDerWaalsContact CE2-CD1 3.46Å; F66-I172 HydrophobicContact CZ-CD1 3.34Å; M70-I172 HydrophobicContact CG-CD1 3.9Å; P169-I172 HydrophobicContact CB-CD1 4.43Å; P169-I172 PolarHBondContact O-N 3.3Å; I172-Y174 HydrophobicContact CG2-CD1 4.32Å; I172-Y174 HydrophobicContact CG2-CE1 4.02Å
173R78.8Confident74.4Confident243 Ų24399.2 Ų99.292%0.91752%0.522SS*.PPolyproline II helixtrans-96.6120168.7-70.2-173.9-179.5-134.11.1108.9
174Y81.2Confident72.4Confident53 Ų5398.9 Ų98.921%0.20853%0.527CS..PPolyproline II helixtrans-77.1139.8172.5-58.3-66.9000109.9K30 K33 M34 T168 I172K30-Y174 WeakPolarHBondContact CD-OH 3.2Å; K33-Y174 HydrophobicContact CB-CD1 3.55Å; K33-Y174 HydrophobicContact CB-CD2 4.45Å; K33-Y174 HydrophobicContact CB-CE1 3.58Å; K33-Y174 HydrophobicContact CB-CE2 4.45Å; K33-Y174 HydrophobicContact CB-CG 4.02Å; K33-Y174 HydrophobicContact CD-CE2 4.13Å; M34-Y174 HydrophobicContact CG-CD1 3.67Å; M34-Y174 HydrophobicContact CG-CE1 3.74Å; T168-Y174 HydrophobicContact CG2-CE2 3.53Å; I172-Y174 HydrophobicContact CG2-CD1 4.32Å; I172-Y174 HydrophobicContact CG2-CE1 4.02Å
175P80.9Confident70.3Confident46 Ų46103.5 Ų103.530%0.29956%0.556SS.*PPolyproline II helixtrans-74.2139.9175.431.7-33.7000110.7K35 S177K35-P175 HydrophobicContact CB-CG 4.44Å; K35-P175 HydrophobicContact CG-CG 4.15Å; P175-S177 VanDerWaalsContact C-N 3.32Å
176D74.8Confident68.3Low164 Ų164110 Ų11088%0.87758%0.578SS**SBendtrans-71.6-29.3176.1-63.7-36.3000112.1
177S67.8Low67.3Low86 Ų86110.7 Ų110.760%0.60158%0.584SS**SBendtrans-130.9144.9-179.9-61.10000110.3P175 Q179P175-S177 VanDerWaalsContact C-N 3.32Å; S177-Q179 PolarHBondContact O-N 3.22Å
178P66.4Low66.5Low43 Ų43110.2 Ų110.228%0.27959%0.587SS.*  trans-56.6140.517523.1-31.1000110.2K35 N38 F39 S180K35-P178 HydrophobicContact CB-CB 4.4Å; N38-P178 HydrophobicContact CB-CB 4.03Å; N38-P178 WeakPolarHBondContact ND2-CB 3.45Å; F39-P178 HydrophobicContact CE2-CB 4.38Å; F39-P178 HydrophobicContact CE2-CG 4.44Å; P178-S180 PolarHBondContact O-N 2.93Å
179Q64Low66.7Low166 Ų166109.4 Ų109.478%0.77658%0.577SS**  trans-61.6135.1169.5-68.7-174.9-12.600108.3S177 I181S177-Q179 PolarHBondContact O-N 3.22Å; Q179-I181 PolarHBondContact O-N 3.13Å
180S55.7Low66.9Low119 Ų119110.9 Ų110.983%0.83258%0.583SS**  trans-58.7110.9174.5570000108.5P178 S182P178-S180 PolarHBondContact O-N 2.93Å; S180-S182 PolarHBondContact O-N 2.88Å
181I56.9Low67.3Low84 Ų84102.4 Ų102.443%0.43155%0.546SS..  trans-76.8126.4172.5-72.7169.1000106.8N38 F39 Q179 I183N38-I181 WeakPolarHBondContact O-CD1 3.08Å; F39-I181 HydrophobicContact CB-CD1 3.83Å; F39-I181 HydrophobicContact CD2-CD1 4.01Å; F39-I181 HydrophobicContact CG-CD1 4.38Å; Q179-I181 PolarHBondContact O-N 3.13Å; I181-I183 PolarHBondContact O-N 3.5Å
182S48.2Very low67.6Low106 Ų10696.5 Ų96.574%0.74152%0.517SS*.  trans-62.594.1161.7153.60000106.5S180 S184S180-S182 PolarHBondContact O-N 2.88Å; S182-S184 VanDerWaalsContact C-N 3.32Å; S182-S184 PolarHBondContact O-N 3.47Å
183I55.1Low67.4Low92 Ų92102 Ų10247%0.47255%0.546SS..  trans-57.3102.7167.8-60.2170.3000105I181 T185I181-I183 PolarHBondContact O-N 3.5Å; I183-T185 PolarHBondContact O-N 2.89Å; I183-T185 PolarHBondContact O-OG1 2.88Å
184S47.7Very low67.1Low78 Ų7894.9 Ų94.955%0.54552%0.523SS..  trans-65.1104.4-17957.80000107.3S182 F186S182-S184 VanDerWaalsContact C-N 3.32Å; S182-S184 PolarHBondContact O-N 3.47Å; S184-F186 PolarHBondContact O-N 3.17Å
185T47.3Very low66.5Low129 Ų129101.1 Ų101.179%0.79156%0.555SS**THydrogen-bonded Turntrans-66.221.4-174.3-29.70000113.8I183I183-T185 PolarHBondContact O-N 2.89Å; I183-T185 PolarHBondContact O-OG1 2.88Å
186F49.8Very low65.7Low193 Ų193104 Ų10485%0.84657%0.567SS**THydrogen-bonded Turntrans-117.21.3-173.4-70.2-74.9000113.4S184 T188S184-F186 PolarHBondContact O-N 3.17Å; F186-T188 PolarHBondContact O-N 3.21Å
187D66.7Low65.3Low59 Ų59100 Ų10032%0.31655%0.546SS..  trans-76.6121.7169.1-160.2-5.1000108.1R149 R189R149-D187 IonicContact NH2-OD2 2.88Å; R149-D187 PolarHBondContact NH2-OD2 2.85Å; D187-R189 PolarHBondContact O-N 3Å; D187-R189 VanDerWaalsContact O-N 3.09Å; D187-R189 WeakPolarHBondContact OD1-CD 3.29Å; D187-R189 VanDerWaalsContact OD1-CG 3.27Å; D187-R189 WeakPolarHBondContact OD1-CG 3.37Å; D187-R189 IonicContact OD1-NE 2.64Å
188T69.7Low65.2Low146 Ų146102.5 Ų102.590%0.89655%0.552SS**  trans-78.318178.8590000112.3F186F186-T188 PolarHBondContact O-N 3.21Å
189R82.8Confident65.2Low51 Ų51103.7 Ų103.719%0.19256%0.559CS.*SBendtrans-94.9150.7-177.9-73.4178.3-171.6-86.4-7.3109.2D145 R149 P150 F151 D187 E191D145-R189 IonicContact OD2-CZ 2.79Å; D145-R189 IonicContact OD2-NH1 3.86Å; D145-R189 IonicContact OD2-NH2 3.76Å; D145-R189 PolarHBondContact OD2-NH2 3.25Å; R149-R189 VanDerWaalsContact CG-NH1 3.35Å; R149-R189 PolarHBondContact O-NH1 3.36Å; R149-R189 VanDerWaalsContact O-NH1 3.09Å; P150-R189 WeakPolarHBondContact O-CD 3.48Å; P150-R189 PolarHBondContact O-NH1 2.76Å; F151-R189 WeakPolarHBondContact O-CB 3.49Å; D187-R189 PolarHBondContact O-N 3Å; D187-R189 VanDerWaalsContact O-N 3.09Å; D187-R189 WeakPolarHBondContact OD1-CD 3.29Å; D187-R189 VanDerWaalsContact OD1-CG 3.27Å; D187-R189 WeakPolarHBondContact OD1-CG 3.37Å; D187-R189 IonicContact OD1-NE 2.64Å; R189-E191 PolarHBondContact O-N 3.44Å
190L82Confident65.1Low58 Ų58103.4 Ų103.430%0.30456%0.557SS.*BIsolated β-bridgetrans-63.4126.4179.4-65.8165.4000108.8F151 R152 N153 E194 L196F151-L190 PolarHBondContact O-N 2.76Å; R152-L190 CarbonylContact C-O 3.41Å; R152-L190 WeakPolarHBondContact CA-O 3.43Å; R152-L190 HydrophobicContact CB-CB 4.17Å; R152-L190 HydrophobicContact CG-CB 4.36Å; N153-L190 PolarHBondContact N-O 2.91Å; L190-E194 VanDerWaalsContact CA-OE2 3.3Å; L190-E194 WeakPolarHBondContact CA-OE2 3.44Å; L190-E194 WeakPolarHBondContact CD2-OE2 3.16Å; L190-L196 HydrophobicContact CD1-CD1 4.49Å; L190-L196 HydrophobicContact CD1-CD2 3.91Å; L190-L196 HydrophobicContact CD2-CD2 3.77Å
191E84.9Confident65.5Low40 Ų40101.7 Ų101.719%0.18756%0.558CS.*PPolyproline II helixtrans-71.9164.4170.3-67.8-63.8168.500110.3N153 R155 R189 D193 E194N153-E191 VanDerWaalsContact ND2-CD 3.26Å; N153-E191 PolarHBondContact ND2-OE1 3.28Å; N153-E191 VanDerWaalsContact ND2-OE1 3.14Å; N153-E191 PolarHBondContact ND2-OE2 2.9Å; R155-E191 IonicContact CZ-OE2 3.28Å; R155-E191 IonicContact NE-OE2 3.76Å; R155-E191 IonicContact NH2-OE1 3.55Å; R155-E191 PolarHBondContact NH2-OE1 3.23Å; R155-E191 IonicContact NH2-OE2 3.61Å; R155-E191 PolarHBondContact NH2-OE2 2.85Å; R189-E191 PolarHBondContact O-N 3.44Å; E191-D193 VanDerWaalsContact C-N 3.25Å; E191-D193 PolarHBondContact O-N 3.26Å; E191-E194 HydrophobicContact CB-CG 4.11Å; E191-E194 PolarHBondContact N-OE2 2.86Å; E191-E194 PolarHBondContact O-N 3.22Å
192E80Confident66Low45 Ų45100.1 Ų100.121%0.2155%0.551CS.*THydrogen-bonded Turntrans-62.9-33.2-176.461.4-163.5165.600113S8 H157S8-E192 WeakPolarHBondContact CB-OE2 3.21Å; S8-E192 PolarHBondContact OG-OE2 3.2Å; H157-E192 IonicContact CE1-OE1 3.56Å; H157-E192 PolarHBondContact CE1-OE1 3.41Å; H157-E192 IonicContact CE1-OE2 3.87Å; H157-E192 PolarHBondContact CE1-OE2 3.24Å; H157-E192 IonicContact ND1-OE1 3.17Å; H157-E192 IonicContact NE2-OE2 3.05Å
193D75.3Confident67.2Low141 Ų14197.7 Ų97.775%0.75453%0.534SS*.THydrogen-bonded Turntrans-94.9-0.7-177.2-60-33.7000113.6E191 E195E191-D193 VanDerWaalsContact C-N 3.25Å; E191-D193 PolarHBondContact O-N 3.26Å; D193-E195 PolarHBondContact O-N 3.43Å; D193-E195 VanDerWaalsContact O-N 3.1Å
194E72Confident68.1Low93 Ų93101 Ų10144%0.43555%0.551SS.*  trans-73.9104.7178.1-77.8179.3178.300110R152 L190 E191 L196R152-E194 PolarHBondContact NH2-O 3.36Å; L190-E194 VanDerWaalsContact CA-OE2 3.3Å; L190-E194 WeakPolarHBondContact CA-OE2 3.44Å; L190-E194 WeakPolarHBondContact CD2-OE2 3.16Å; E191-E194 HydrophobicContact CB-CG 4.11Å; E191-E194 PolarHBondContact N-OE2 2.86Å; E191-E194 PolarHBondContact O-N 3.22Å; E194-L196 PolarHBondContact O-N 2.99Å
195E68.2Low69.7Low185 Ų185101.9 Ų101.986%0.86455%0.554SS**  trans-65.1124.4168.5-67-173.3169.500109D193 D197D193-E195 PolarHBondContact O-N 3.43Å; D193-E195 VanDerWaalsContact O-N 3.1Å; E195-D197 PolarHBondContact O-N 3.37Å
196L64.6Low71.1Confident107 Ų107100.2 Ų100.256%0.5654%0.537SS*.  trans-77.3104.6172-67174.7000106.9L190 E194 D198L190-L196 HydrophobicContact CD1-CD1 4.49Å; L190-L196 HydrophobicContact CD1-CD2 3.91Å; L190-L196 HydrophobicContact CD2-CD2 3.77Å; E194-L196 PolarHBondContact O-N 2.99Å; L196-D198 PolarHBondContact O-N 2.79Å; L196-D198 VanDerWaalsContact O-N 3.16Å
197D65.9Low72.1Confident79 Ų7993.7 Ų93.742%0.42251%0.511SS..  trans-73.5102.6166.9-175.3-0.1000107.8E195 T199 E200E195-D197 PolarHBondContact O-N 3.37Å; D197-T199 PolarHBondContact O-N 2.94Å; D197-T199 WeakPolarHBondContact OD1-CA 3.31Å; D197-T199 VanDerWaalsContact OD1-CB 3.31Å; D197-T199 WeakPolarHBondContact OD1-CB 3.32Å; D197-T199 PolarHBondContact OD1-N 2.88Å; D197-T199 PolarHBondContact OD1-OG1 3.2Å; D197-T199 PolarHBondContact OD2-OG1 3.1Å; D197-E200 HydrophobicContact CB-CB 4.11Å; D197-E200 HydrophobicContact CB-CG 3.81Å; D197-E200 PolarHBondContact O-N 3.48Å
198D66.7Low72.8Confident139 Ų13992.9 Ų92.974%0.74352%0.516SS*.THydrogen-bonded Turntrans-58-11.1176.1-67.3-31.7000112.6L196 L202L196-D198 PolarHBondContact O-N 2.79Å; L196-D198 VanDerWaalsContact O-N 3.16Å; D198-L202 VanDerWaalsContact O-CD1 3.24Å; D198-L202 WeakPolarHBondContact O-CD1 3.37Å
199T65.4Low73.4Confident67 Ų6791.3 Ų91.341%0.41150%0.498SS..THydrogen-bonded Turntrans-94.8-14175.673.90000114.1D197 G201 L202 L207D197-T199 PolarHBondContact O-N 2.94Å; D197-T199 WeakPolarHBondContact OD1-CA 3.31Å; D197-T199 VanDerWaalsContact OD1-CB 3.31Å; D197-T199 WeakPolarHBondContact OD1-CB 3.32Å; D197-T199 PolarHBondContact OD1-N 2.88Å; D197-T199 PolarHBondContact OD1-OG1 3.2Å; D197-T199 PolarHBondContact OD2-OG1 3.1Å; T199-G201 PolarHBondContact O-N 3.46Å; T199-L202 PolarHBondContact O-N 2.87Å; T199-L207 HydrophobicContact CG2-CD2 3.83Å
200E61.7Low73.2Confident160 Ų16092.1 Ų92.175%0.74851%0.506SS*.THydrogen-bonded Turntrans-70119.6178.6-88.4-169.2174.100111.2D197D197-E200 HydrophobicContact CB-CB 4.11Å; D197-E200 HydrophobicContact CB-CG 3.81Å; D197-E200 PolarHBondContact O-N 3.48Å
201G63.4Low73.1Confident83 Ų8397.5 Ų97.586%0.85652%0.522SS*.THydrogen-bonded Turntrans95-6179.200000115.1T199T199-G201 PolarHBondContact O-N 3.46Å
202L68Low73.2Confident52 Ų5297.9 Ų97.927%0.27253%0.532SS..  trans-74.6140.1171-83.777.1000111.1D198 T199 Q206 L207 L210D198-L202 VanDerWaalsContact O-CD1 3.24Å; D198-L202 WeakPolarHBondContact O-CD1 3.37Å; T199-L202 PolarHBondContact O-N 2.87Å; L202-Q206 HydrophobicContact CB-CB 4.17Å; L202-Q206 HydrophobicContact CD2-CB 3.96Å; L202-Q206 HydrophobicContact CG-CB 4.23Å; L202-L207 HydrophobicContact CB-CD1 4.46Å; L202-L207 HydrophobicContact CB-CD2 4.14Å; L202-L207 HydrophobicContact CB-CG 3.87Å; L202-L210 HydrophobicContact CD2-CD1 3.25Å; L202-L210 HydrophobicContact CD2-CG 4.39Å
203S73Confident73.4Confident55 Ų55100.5 Ų100.539%0.38555%0.545SS..  trans-65.4156.4172.566.10000111.1T205 Q206 L207S203-T205 PolarHBondContact O-N 2.89Å; S203-T205 VanDerWaalsContact O-N 3.1Å; S203-Q206 VanDerWaalsContact N-OE1 3.09Å; S203-Q206 PolarHBondContact O-N 3.14Å; S203-Q206 WeakPolarHBondContact OG-CG 3.4Å; S203-Q206 PolarHBondContact OG-N 3.16Å; S203-Q206 PolarHBondContact OG-OE1 3.01Å; S203-L207 PolarHBondContact O-N 2.87Å
204L74.7Confident73.8Confident161 Ų16199.5 Ų99.584%0.84354%0.536SS*.Hα-helixtrans-52.5-34.5175.5-71.4174.5000112.6G208L204-G208 PolarHBondContact O-N 2.88Å; L204-G208 VanDerWaalsContact O-N 3.1Å
205T81Confident74.5Confident97 Ų97100.7 Ų100.760%0.59554%0.541SS*.Hα-helixtrans-66.3-49.7176.4-50.30000111.7S203 L207 G208 E209S203-T205 PolarHBondContact O-N 2.89Å; S203-T205 VanDerWaalsContact O-N 3.1Å; T205-L207 VanDerWaalsContact C-N 3.31Å; T205-L207 PolarHBondContact O-N 3.49Å; T205-G208 PolarHBondContact O-N 3.35Å; T205-G208 VanDerWaalsContact O-N 3.12Å; T205-E209 WeakPolarHBondContact O-CG 3.38Å; T205-E209 PolarHBondContact O-N 2.9Å
206Q77.6Confident75.3Confident93 Ų9396.2 Ų96.244%0.43553%0.526SS..Hα-helixtrans-64.5-35.9179.8-71166.9-23.500112.2L202 S203 G208 E209 L210L202-Q206 HydrophobicContact CB-CB 4.17Å; L202-Q206 HydrophobicContact CD2-CB 3.96Å; L202-Q206 HydrophobicContact CG-CB 4.23Å; S203-Q206 VanDerWaalsContact N-OE1 3.09Å; S203-Q206 PolarHBondContact O-N 3.14Å; S203-Q206 WeakPolarHBondContact OG-CG 3.4Å; S203-Q206 PolarHBondContact OG-N 3.16Å; S203-Q206 PolarHBondContact OG-OE1 3.01Å; Q206-G208 VanDerWaalsContact C-N 3.34Å; Q206-E209 PolarHBondContact O-N 3.09Å; Q206-L210 PolarHBondContact O-N 3.29Å
207L71.2Confident76.2Confident57 Ų5796.7 Ų96.730%0.29852%0.524SS..Hα-helixtrans-64.7-39.4173.4-75.3166.1000112.1T199 L202 S203 T205 R211T199-L207 HydrophobicContact CG2-CD2 3.83Å; L202-L207 HydrophobicContact CB-CD1 4.46Å; L202-L207 HydrophobicContact CB-CD2 4.14Å; L202-L207 HydrophobicContact CB-CG 3.87Å; S203-L207 PolarHBondContact O-N 2.87Å; T205-L207 VanDerWaalsContact C-N 3.31Å; T205-L207 PolarHBondContact O-N 3.49Å; L207-R211 WeakPolarHBondContact O-CB 3.33Å; L207-R211 PolarHBondContact O-N 3.17Å; L207-R211 VanDerWaalsContact O-N 3.07Å
208G79.8Confident77.1Confident41 Ų4197 Ų9742%0.42353%0.528SS..Hα-helixtrans-62.4-46.2173.500000112.3L204 T205 Q206 R211 A212L204-G208 PolarHBondContact O-N 2.88Å; L204-G208 VanDerWaalsContact O-N 3.1Å; T205-G208 PolarHBondContact O-N 3.35Å; T205-G208 VanDerWaalsContact O-N 3.12Å; Q206-G208 VanDerWaalsContact C-N 3.34Å; G208-R211 PolarHBondContact O-N 3.05Å; G208-A212 WeakPolarHBondContact O-CB 3.26Å; G208-A212 PolarHBondContact O-N 3.44Å
209E83.9Confident77.9Confident113 Ų11395.6 Ų95.653%0.52852%0.517SS..Hα-helixtrans-60.8-47.6177.4-71.8171.1177.500111.9T205 Q206 R211 A212 E213T205-E209 WeakPolarHBondContact O-CG 3.38Å; T205-E209 PolarHBondContact O-N 2.9Å; Q206-E209 PolarHBondContact O-N 3.09Å; E209-R211 VanDerWaalsContact C-N 3.34Å; E209-R211 PolarHBondContact O-N 2.58Å; E209-A212 PolarHBondContact O-N 3.44Å; E209-E213 WeakPolarHBondContact O-CG 2.97Å; E209-E213 PolarHBondContact O-N 3.14Å
210L77.7Confident78.6Confident69 Ų6993.8 Ų93.836%0.36151%0.506SS..Hα-helixtrans-60.3-42.7176.7-83.1174.2000112.6L202 Q206 E213 Q214L202-L210 HydrophobicContact CD2-CD1 3.25Å; L202-L210 HydrophobicContact CD2-CG 4.39Å; Q206-L210 PolarHBondContact O-N 3.29Å; L210-E213 PolarHBondContact O-N 2.99Å; L210-Q214 WeakPolarHBondContact O-CG 3.18Å; L210-Q214 PolarHBondContact O-N 3.09Å
211R80.6Confident79.4Confident170 Ų17091.9 Ų91.964%0.64250%0.497SS*.Hα-helixtrans-64.8-44.4177.5-179.1173.4-82.9169.7-5.1110.8L207 G208 E209 E213 Q214 E215L207-R211 WeakPolarHBondContact O-CB 3.33Å; L207-R211 PolarHBondContact O-N 3.17Å; L207-R211 VanDerWaalsContact O-N 3.07Å; G208-R211 PolarHBondContact O-N 3.05Å; E209-R211 VanDerWaalsContact C-N 3.34Å; E209-R211 PolarHBondContact O-N 2.58Å; R211-E213 VanDerWaalsContact C-N 3.33Å; R211-E213 PolarHBondContact O-N 2.86Å; R211-Q214 PolarHBondContact O-N 2.98Å; R211-E215 HydrophobicContact CG-CG 4.46Å; R211-E215 WeakPolarHBondContact CG-OE1 3.5Å; R211-E215 WeakPolarHBondContact O-CB 3.25Å; R211-E215 WeakPolarHBondContact O-CG 3.18Å; R211-E215 PolarHBondContact O-N 3.41Å
212A85.8Confident80.2Confident48 Ų4892.3 Ų92.340%0.39748%0.48SS..Hα-helixtrans-60.4-41.8175.900000111.7G208 E209 E215 V216G208-A212 WeakPolarHBondContact O-CB 3.26Å; G208-A212 PolarHBondContact O-N 3.44Å; E209-A212 PolarHBondContact O-N 3.44Å; A212-E215 PolarHBondContact O-N 2.99Å; A212-V216 WeakPolarHBondContact O-CB 3.47Å; A212-V216 VanDerWaalsContact O-CG2 3.26Å; A212-V216 WeakPolarHBondContact O-CG2 3.48Å; A212-V216 PolarHBondContact O-N 3Å
213E85.4Confident80.8Confident100 Ų10092 Ų9247%0.46748%0.478SS..Hα-helixtrans-64-41.6175-76.7-171.6-166.700113.1E209 L210 R211 V216 K217E209-E213 WeakPolarHBondContact O-CG 2.97Å; E209-E213 PolarHBondContact O-N 3.14Å; L210-E213 PolarHBondContact O-N 2.99Å; R211-E213 VanDerWaalsContact C-N 3.33Å; R211-E213 PolarHBondContact O-N 2.86Å; E213-V216 PolarHBondContact O-N 3.32Å; E213-K217 WeakPolarHBondContact O-CB 3.05Å; E213-K217 VanDerWaalsContact O-CG 3.25Å; E213-K217 WeakPolarHBondContact O-CG 3.37Å; E213-K217 PolarHBondContact O-N 3.34Å; E213-K217 IonicContact OE2-NZ 3.66Å; E213-K217 PolarHBondContact OE2-NZ 3.27Å
214Q83.2Confident81.1Confident120 Ų12091.5 Ų91.556%0.56147%0.473SS*.Hα-helixtrans-64.7-42.2176.6-74.7178.3-1.900111.1L210 R211 K217 T218L210-Q214 WeakPolarHBondContact O-CG 3.18Å; L210-Q214 PolarHBondContact O-N 3.09Å; R211-Q214 PolarHBondContact O-N 2.98Å; Q214-K217 PolarHBondContact O-N 2.98Å; Q214-T218 WeakPolarHBondContact O-CB 3.4Å; Q214-T218 VanDerWaalsContact O-CG2 3.29Å; Q214-T218 WeakPolarHBondContact O-CG2 3.41Å; Q214-T218 PolarHBondContact O-N 3.32Å; Q214-T218 PolarHBondContact O-OG1 3.18Å
215E87Confident81.1Confident119 Ų11990.9 Ų90.956%0.55647%0.469SS*.Hα-helixtrans-62.1-44.3174.2-73.6173.5-171.200111.3R211 A212 K217 T218 H219R211-E215 HydrophobicContact CG-CG 4.46Å; R211-E215 WeakPolarHBondContact CG-OE1 3.5Å; R211-E215 WeakPolarHBondContact O-CB 3.25Å; R211-E215 WeakPolarHBondContact O-CG 3.18Å; R211-E215 PolarHBondContact O-N 3.41Å; A212-E215 PolarHBondContact O-N 2.99Å; E215-K217 PolarHBondContact O-N 2.75Å; E215-T218 WeakPolarHBondContact CA-OG1 3.48Å; E215-T218 PolarHBondContact O-N 3.29Å; E215-T218 PolarHBondContact O-OG1 2.86Å; E215-H219 WeakPolarHBondContact O-CB 3.2Å; E215-H219 PolarHBondContact O-N 2.82Å
216V83.8Confident81.1Confident91 Ų9191.2 Ų91.255%0.55247%0.466SS*.Hα-helixtrans-62.8-44.3175.1170.50000111.4A212 E213 H219 T220A212-V216 WeakPolarHBondContact O-CB 3.47Å; A212-V216 VanDerWaalsContact O-CG2 3.26Å; A212-V216 WeakPolarHBondContact O-CG2 3.48Å; A212-V216 PolarHBondContact O-N 3Å; E213-V216 PolarHBondContact O-N 3.32Å; V216-H219 PolarHBondContact O-N 3.18Å; V216-T220 VanDerWaalsContact O-CB 3.26Å; V216-T220 WeakPolarHBondContact O-CB 3.37Å; V216-T220 PolarHBondContact O-N 3.12Å; V216-T220 PolarHBondContact O-OG1 3.42Å
217K84.3Confident80.7Confident117 Ų11788.6 Ų88.651%0.50947%0.465SS..Hα-helixtrans-62.4-48.1178.5-77.2165.7-178.2156.30111.4E213 Q214 E215 T220 Q221E213-K217 WeakPolarHBondContact O-CB 3.05Å; E213-K217 VanDerWaalsContact O-CG 3.25Å; E213-K217 WeakPolarHBondContact O-CG 3.37Å; E213-K217 PolarHBondContact O-N 3.34Å; E213-K217 IonicContact OE2-NZ 3.66Å; E213-K217 PolarHBondContact OE2-NZ 3.27Å; Q214-K217 PolarHBondContact O-N 2.98Å; E215-K217 PolarHBondContact O-N 2.75Å; K217-T220 PolarHBondContact O-N 2.99Å; K217-Q221 WeakPolarHBondContact O-CB 3.07Å; K217-Q221 VanDerWaalsContact O-CG 3.23Å; K217-Q221 WeakPolarHBondContact O-CG 3.36Å; K217-Q221 PolarHBondContact O-N 2.94Å
218T84.4Confident80.5Confident84 Ų8490.1 Ų90.152%0.51547%0.473SS..Hα-helixtrans-65.5-41.7178.952.80000111.8Q214 E215 Q221 L222Q214-T218 WeakPolarHBondContact O-CB 3.4Å; Q214-T218 VanDerWaalsContact O-CG2 3.29Å; Q214-T218 WeakPolarHBondContact O-CG2 3.41Å; Q214-T218 PolarHBondContact O-N 3.32Å; Q214-T218 PolarHBondContact O-OG1 3.18Å; E215-T218 WeakPolarHBondContact CA-OG1 3.48Å; E215-T218 PolarHBondContact O-N 3.29Å; E215-T218 PolarHBondContact O-OG1 2.86Å; T218-Q221 PolarHBondContact O-N 2.84Å; T218-L222 WeakPolarHBondContact O-CB 3.44Å; T218-L222 PolarHBondContact O-N 2.86Å
219H84.9Confident79.9Confident110 Ų11090 Ų9051%0.50946%0.462SS..Hα-helixtrans-63.4-44.6176.1-177.1-104.4000112.1E215 V216 Q221 L222 L223E215-H219 WeakPolarHBondContact O-CB 3.2Å; E215-H219 PolarHBondContact O-N 2.82Å; V216-H219 PolarHBondContact O-N 3.18Å; H219-Q221 PolarHBondContact O-N 2.9Å; H219-L222 WeakPolarHBondContact O-CB 3.48Å; H219-L222 PolarHBondContact O-N 2.61Å; H219-L223 WeakPolarHBondContact O-CG 3.5Å; H219-L223 PolarHBondContact O-N 3.32Å
220T79.2Confident79.1Confident30 Ų3086 Ų8618%0.18445%0.447CS..Hα-helixtrans-66.3-38.8179-52.80000111.7V216 K217 L223 T224 L229 A232V216-T220 VanDerWaalsContact O-CB 3.26Å; V216-T220 WeakPolarHBondContact O-CB 3.37Å; V216-T220 PolarHBondContact O-N 3.12Å; V216-T220 PolarHBondContact O-OG1 3.42Å; K217-T220 PolarHBondContact O-N 2.99Å; T220-L223 PolarHBondContact O-N 3.27Å; T220-T224 PolarHBondContact O-N 3.39Å; T220-T224 VanDerWaalsContact O-N 3.12Å; T220-T224 PolarHBondContact O-OG1 3.12Å; T220-L229 HydrophobicContact CG2-CD2 4.07Å; T220-A232 HydrophobicContact CG2-CB 3.9Å; T220-A232 WeakPolarHBondContact CG2-O 3.44Å
221Q78.7Confident78.7Confident119 Ų11986.6 Ų86.656%0.55645%0.45SS*.Hα-helixtrans-62.2-43.1171.9-74.6173.39.700111.8K217 T218 H219 T224 L225K217-Q221 WeakPolarHBondContact O-CB 3.07Å; K217-Q221 VanDerWaalsContact O-CG 3.23Å; K217-Q221 WeakPolarHBondContact O-CG 3.36Å; K217-Q221 PolarHBondContact O-N 2.94Å; T218-Q221 PolarHBondContact O-N 2.84Å; H219-Q221 PolarHBondContact O-N 2.9Å; Q221-T224 WeakPolarHBondContact O-CB 3.28Å; Q221-T224 PolarHBondContact O-N 3.04Å; Q221-L225 WeakPolarHBondContact O-CG 3.34Å; Q221-L225 PolarHBondContact O-N 2.95Å
222L81Confident78.1Confident93 Ų9380.1 Ų80.149%0.48743%0.433SS..Hα-helixtrans-61.4-44.8176.8-179.265.7000112T218 H219 T224 L225 I226T218-L222 WeakPolarHBondContact O-CB 3.44Å; T218-L222 PolarHBondContact O-N 2.86Å; H219-L222 WeakPolarHBondContact O-CB 3.48Å; H219-L222 PolarHBondContact O-N 2.61Å; L222-T224 VanDerWaalsContact C-N 3.26Å; L222-T224 PolarHBondContact O-N 3.29Å; L222-L225 WeakPolarHBondContact O-CB 3.32Å; L222-L225 PolarHBondContact O-N 2.94Å; L222-L225 VanDerWaalsContact O-N 3.1Å; L222-I226 HydrophobicContact CD1-CD1 4.13Å; L222-I226 HydrophobicContact CD1-CG1 4.37Å; L222-I226 HydrophobicContact CD2-CD1 4.42Å; L222-I226 HydrophobicContact CG-CD1 3.85Å; L222-I226 HydrophobicContact CG-CG1 4.47Å; L222-I226 WeakPolarHBondContact O-CG1 2.97Å; L222-I226 PolarHBondContact O-N 3.39Å
223L79.4Confident77.4Confident44 Ų4483.9 Ų83.923%0.2345%0.446CS..Hα-helixtrans-60.5-36.6176.2-72.7173.6000112.3H219 T220 G227 D228 L229H219-L223 WeakPolarHBondContact O-CG 3.5Å; H219-L223 PolarHBondContact O-N 3.32Å; T220-L223 PolarHBondContact O-N 3.27Å; L223-G227 PolarHBondContact O-N 2.75Å; L223-G227 VanDerWaalsContact O-N 3.15Å; L223-D228 HydrophobicContact CD2-CB 4.23Å; L223-D228 PolarHBondContact O-N 3.35Å; L223-L229 HydrophobicContact CB-CB 4.3Å; L223-L229 PolarHBondContact O-N 3.35Å
224T78.5Confident76.7Confident45 Ų4581.3 Ų81.328%0.27644%0.437SS..Hα-helixtrans-65.1-41.1174.7-51.60000111.1T220 Q221 L222 G227 A232T220-T224 PolarHBondContact O-N 3.39Å; T220-T224 VanDerWaalsContact O-N 3.12Å; T220-T224 PolarHBondContact O-OG1 3.12Å; Q221-T224 WeakPolarHBondContact O-CB 3.28Å; Q221-T224 PolarHBondContact O-N 3.04Å; L222-T224 VanDerWaalsContact C-N 3.26Å; L222-T224 PolarHBondContact O-N 3.29Å; T224-G227 PolarHBondContact O-N 3.06Å; T224-A232 PolarHBondContact OG1-N 3.27Å
225L75.1Confident76Confident148 Ų14883.7 Ų83.778%0.77545%0.446SS*.Hα-helixtrans-69.5-39.2177.9-70.1171.7000113.4Q221 L222 G227Q221-L225 WeakPolarHBondContact O-CG 3.34Å; Q221-L225 PolarHBondContact O-N 2.95Å; L222-L225 WeakPolarHBondContact O-CB 3.32Å; L222-L225 PolarHBondContact O-N 2.94Å; L222-L225 VanDerWaalsContact O-N 3.1Å; L225-G227 PolarHBondContact O-N 3.16Å
226I82.6Confident75.3Confident104 Ų10480.4 Ų80.453%0.53344%0.435SS..Hα-helixtrans-65.5-20.1173.7-67169.9000110.7L222 D228L222-I226 HydrophobicContact CD1-CD1 4.13Å; L222-I226 HydrophobicContact CD1-CG1 4.37Å; L222-I226 HydrophobicContact CD2-CD1 4.42Å; L222-I226 HydrophobicContact CG-CD1 3.85Å; L222-I226 HydrophobicContact CG-CG1 4.47Å; L222-I226 WeakPolarHBondContact O-CG1 2.97Å; L222-I226 PolarHBondContact O-N 3.39Å; I226-D228 HydrophobicContact CG2-CB 4.41Å
227G67.9Low75Confident39 Ų3977.4 Ų77.440%0.40242%0.417SS..THydrogen-bonded Turntrans84.216.7-178.800000113L223 T224 L225 W322L223-G227 PolarHBondContact O-N 2.75Å; L223-G227 VanDerWaalsContact O-N 3.15Å; T224-G227 PolarHBondContact O-N 3.06Å; L225-G227 PolarHBondContact O-N 3.16Å; G227-W322 WeakPolarHBondContact O-CH2 3.48Å
228D68.2Low74.9Confident89 Ų8976.4 Ų76.448%0.47642%0.417SS..SBendtrans-89.5-7.4176.8-80.9-13.9000113L223 I226 W322L223-D228 HydrophobicContact CD2-CB 4.23Å; L223-D228 PolarHBondContact O-N 3.35Å; I226-D228 HydrophobicContact CG2-CB 4.41Å; D228-W322 WeakPolarHBondContact O-CZ2 3.36Å; D228-W322 PolarHBondContact O-NE1 2.93Å
229L66.3Low75.1Confident37 Ų3773.7 Ų73.719%0.19440%0.4CS..SBendtrans-128.6136.3165.3-121.673.8000109.1T220 L223 D231T220-L229 HydrophobicContact CG2-CD2 4.07Å; L223-L229 HydrophobicContact CB-CB 4.3Å; L223-L229 PolarHBondContact O-N 3.35Å; L229-D231 WeakPolarHBondContact CD2-O 3.4Å
230P67.4Low75.3Confident30 Ų3069 Ų6920%0.19538%0.378CS..SBendtrans-70.3-30.5178.427-33.9000113.3V234 Y325P230-V234 HydrophobicContact CG-CG2 3.91Å; P230-Y325 HydrophobicContact CB-CD1 3.99Å; P230-Y325 HydrophobicContact CB-CD2 3.45Å; P230-Y325 VanDerWaalsContact CB-CD2 3.45Å; P230-Y325 HydrophobicContact CB-CE1 4.25Å; P230-Y325 HydrophobicContact CB-CE2 3.72Å; P230-Y325 HydrophobicContact CB-CG 3.59Å
231D68.5Low75.9Confident81 Ų8167.5 Ų67.543%0.43337%0.37SS..  trans-155.4150172.3-176.815.7000109L229 N233 V234L229-D231 WeakPolarHBondContact CD2-O 3.4Å; D231-N233 PolarHBondContact O-N 2.68Å; D231-N233 VanDerWaalsContact O-N 3.13Å; D231-V234 HydrophobicContact CB-CG2 3.94Å; D231-V234 PolarHBondContact O-N 2.69Å
232A69.6Low76.6Confident34 Ų3464.8 Ų64.828%0.28136%0.356SS..THydrogen-bonded Turntrans-64.9-16.1-177.600000113.3T220 T224T220-A232 HydrophobicContact CG2-CB 3.9Å; T220-A232 WeakPolarHBondContact CG2-O 3.44Å; T224-A232 PolarHBondContact OG1-N 3.27Å
233N70Confident77.1Confident128 Ų12860.4 Ų60.468%0.68433%0.333SS*.THydrogen-bonded Turntrans-102.13.9-177.3-60-55.5000114.1D231 K235D231-N233 PolarHBondContact O-N 2.68Å; D231-N233 VanDerWaalsContact O-N 3.13Å; N233-K235 PolarHBondContact O-N 3.42Å; N233-K235 VanDerWaalsContact O-N 3.14Å
234V70.3Confident77.7Confident45 Ų4559.3 Ų59.327%0.27333%0.329SS..  trans-70.9113.2-179.1-178.50000110.1P230 D231 V318 E321P230-V234 HydrophobicContact CG-CG2 3.91Å; D231-V234 HydrophobicContact CB-CG2 3.94Å; D231-V234 PolarHBondContact O-N 2.69Å; V234-V318 HydrophobicContact CG1-CB 4.49Å; V234-V318 HydrophobicContact CG1-CG1 3.86Å; V234-E321 HydrophobicContact CG1-CB 4.49Å; V234-E321 HydrophobicContact CG1-CG 4.36Å
235K68.6Low78.3Confident171 Ų17163.5 Ų63.574%0.74334%0.343SS*.PPolyproline II helixtrans-92.6145.3172.9-65.3-176.3179.8-176.70110.1N233N233-K235 PolarHBondContact O-N 3.42Å; N233-K235 VanDerWaalsContact O-N 3.14Å
236P73.3Confident79.1Confident50 Ų5056.4 Ų56.433%0.32531%0.306SS..PPolyproline II helixtrans-57.6149168.4-19.430.9000111N238 S315 V318P236-N238 PolarHBondContact O-N 2.93Å; P236-S315 WeakPolarHBondContact CB-O 3.48Å; P236-V318 HydrophobicContact CG-CG1 4.37Å
237P77.5Confident79.5Confident27 Ų2753 Ų5318%0.17529%0.289CS..PPolyproline II helixtrans-68.9125179.525.9-32.2000111.3N239 V240 E321P237-N239 WeakPolarHBondContact CB-OD1 3.38Å; P237-N239 PolarHBondContact O-N 3.41Å; P237-V240 HydrophobicContact CB-CG2 4Å; P237-V240 HydrophobicContact CG-CB 4.27Å; P237-V240 HydrophobicContact CG-CG2 3.78Å; P237-E321 WeakPolarHBondContact CD-OE1 3.26Å
238N82.1Confident80.5Confident96 Ų9653.6 Ų53.651%0.51329%0.286SS..THydrogen-bonded Turntrans-73.1-13.9-179.5-61.5-25.7000113.3P236 E290 C293P236-N238 PolarHBondContact O-N 2.93Å; N238-E290 HydrophobicContact CB-CG 4.35Å; N238-C293 PolarHBondContact O-SG 3.01Å; N238-C293 VanDerWaalsContact O-SG 3.36Å
239N87.9Confident81.6Confident28 Ų2854.6 Ų54.615%0.1530%0.295CS..THydrogen-bonded Turntrans-94.79.6-177.167.6-46.3000113.6P237 E286 Y287 E290 C293P237-N239 WeakPolarHBondContact CB-OD1 3.38Å; P237-N239 PolarHBondContact O-N 3.41Å; N239-E286 WeakPolarHBondContact O-CA 3.4Å; N239-Y287 PolarHBondContact ND2-O 3.3Å; N239-Y287 PolarHBondContact O-N 2.92Å; N239-E290 HydrophobicContact CB-CG 4.31Å; N239-C293 VanDerWaalsContact C-SG 3.58Å
240V90.2Very high82.7Confident10 Ų1052.8 Ų52.86%0.06129%0.286CS..EExtended strand (participates in β ladder)trans-117.2124.9180-174.80000110.1P237 F284 I285 E286 S315P237-V240 HydrophobicContact CB-CG2 4Å; P237-V240 HydrophobicContact CG-CB 4.27Å; P237-V240 HydrophobicContact CG-CG2 3.78Å; V240-F284 HydrophobicContact CG1-CB 4.33Å; V240-F284 HydrophobicContact CG1-CD1 4.16Å; V240-I285 CarbonylContact C-O 3.58Å; V240-I285 WeakPolarHBondContact CA-O 3.37Å; V240-E286 HydrophobicContact CG2-CB 4.1Å; V240-E286 HydrophobicContact CG2-CG 3.97Å; V240-S315 VanDerWaalsContact O-CB 3.23Å; V240-S315 WeakPolarHBondContact O-CB 3.4Å; V240-S315 PolarHBondContact O-N 3.1Å
241L91.6Very high83.9Confident0 Ų053.5 Ų53.50%029%0.289CS..EExtended strand (participates in β ladder)trans-95.2140.9171.3-62.1179.7000111F259 F284 I285 Y287 C293 A296 V312 D313 F314L241-F259 HydrophobicContact CD1-CE1 4.34Å; L241-F284 WeakPolarHBondContact O-CA 3.43Å; L241-I285 PolarHBondContact N-O 2.95Å; L241-I285 PolarHBondContact O-N 2.67Å; L241-Y287 HydrophobicContact CD1-CE2 3.87Å; L241-Y287 HydrophobicContact CG-CE2 4.45Å; L241-C293 WeakPolarHBondContact CD2-SG 3.38Å; L241-C293 WeakPolarHBondContact CG-SG 3.43Å; L241-A296 HydrophobicContact CD1-CB 3.81Å; L241-V312 HydrophobicContact CB-CG1 4.17Å; L241-V312 HydrophobicContact CD1-CG1 3.85Å; L241-V312 HydrophobicContact CD2-CG1 4.25Å; L241-V312 HydrophobicContact CG-CG1 4.32Å; L241-D313 CarbonylContact C-O 3.47Å; L241-D313 WeakPolarHBondContact CA-O 3.48Å; L241-F314 HydrophobicContact CD2-CD1 3.97Å; L241-F314 HydrophobicContact CD2-CE1 4.07Å; L241-F314 HydrophobicContact CD2-CG 4.45Å
242F92.2Very high85Confident62 Ų6251.8 Ų51.827%0.27228%0.284SS..EExtended strand (participates in β ladder)trans-97.7123.1164.8172.7-107.1000108.9C244 Y282 F284 V312 D313F242-C244 HydrophobicContact CD1-CB 4.45Å; F242-C244 HydrophobicContact CE1-CB 3.59Å; F242-C244 HydrophobicContact CZ-CB 3.69Å; F242-Y282 HydrophobicContact CD2-CD2 4.38Å; F242-Y282 AromaticContact CE2-CD2 3.66Å; F242-Y282 HydrophobicContact CE2-CD2 3.66Å; F242-Y282 HydrophobicContact CE2-CE2 4.47Å; F242-Y282 AromaticContact CE2-CG 3.93Å; F242-Y282 HydrophobicContact CE2-CG 3.93Å; F242-Y282 HydrophobicContact CZ-CG 4.47Å; F242-F284 HydrophobicContact CB-CD1 4.44Å; F242-F284 HydrophobicContact CB-CE1 4.21Å; F242-F284 HydrophobicContact CD2-CD1 4.33Å; F242-F284 AromaticContact CD2-CE1 3.71Å; F242-F284 HydrophobicContact CD2-CE1 3.71Å; F242-F284 AromaticContact CD2-CZ 3.86Å; F242-F284 HydrophobicContact CD2-CZ 3.86Å; F242-F284 HydrophobicContact CE2-CZ 4.37Å; F242-F284 HydrophobicContact CG-CE1 4.42Å; F242-V312 CarbonylContact O-C 3.55Å; F242-V312 WeakPolarHBondContact O-CA 3.21Å; F242-D313 PolarHBondContact N-O 3.3Å; F242-D313 PolarHBondContact O-N 2.94Å
243V92.5Very high86Confident0 Ų057.2 Ų57.20%030%0.303CS..EExtended strand (participates in β ladder)trans-115.2124.7177.1-174.50000108.5L246 F259 Y282 A283 I285 I310 H311 V312V243-L246 HydrophobicContact CG1-CD2 3.79Å; V243-L246 HydrophobicContact CG1-CG 4.25Å; V243-F259 HydrophobicContact CG2-CE1 4.35Å; V243-F259 HydrophobicContact CG2-CE2 4.46Å; V243-F259 HydrophobicContact CG2-CZ 3.87Å; V243-Y282 CarbonylContact O-C 3.6Å; V243-Y282 WeakPolarHBondContact O-CA 3.2Å; V243-Y282 VanDerWaalsContact O-CB 3.3Å; V243-Y282 WeakPolarHBondContact O-CB 3.38Å; V243-A283 PolarHBondContact N-O 2.99Å; V243-A283 PolarHBondContact O-N 3.1Å; V243-I285 HydrophobicContact CG2-CD1 3.79Å; V243-I285 HydrophobicContact CG2-CG1 4.28Å; V243-I310 HydrophobicContact CG1-CB 4.23Å; V243-I310 HydrophobicContact CG1-CD1 3.91Å; V243-H311 CarbonylContact C-O 3.52Å; V243-H311 WeakPolarHBondContact CA-O 3.35Å; V243-V312 HydrophobicContact CG1-CG2 4.31Å; V243-V312 HydrophobicContact CG2-CG1 4.34Å; V243-V312 HydrophobicContact CG2-CG2 4.23Å
244C92Very high87.1Confident22 Ų2254.1 Ų54.115%0.14929%0.287CS..EExtended strand (participates in β ladder)trans-125.5176.4178.572.40000112.6F242 L246 I310 H311F242-C244 HydrophobicContact CD1-CB 4.45Å; F242-C244 HydrophobicContact CE1-CB 3.59Å; F242-C244 HydrophobicContact CZ-CB 3.69Å; C244-L246 PolarHBondContact O-N 3.39Å; C244-I310 WeakPolarHBondContact O-CA 3.35Å; C244-H311 PolarHBondContact N-O 3.21Å; C244-H311 PolarHBondContact O-N 2.9Å
245K90.7Very high88.1Confident132 Ų13252 Ų5257%0.57427%0.274SS*.SBendtrans61.728.3-175.5-58.2177.8179.1173.40113.5Q281 R309 H311K245-Q281 PolarHBondContact N-O 2.88Å; K245-Q281 VanDerWaalsContact N-O 3.15Å; K245-R309 WeakPolarHBondContact CB-O 3.34Å; K245-H311 HydrophobicContact CD-CB 4.45Å
246L91.6Very high89.2Confident0 Ų044.8 Ų44.80%025%0.248CC..  trans-63.7155.2175.1-63.7170.6000111V243 C244 L255 Q281 A283 R308 I310V243-L246 HydrophobicContact CG1-CD2 3.79Å; V243-L246 HydrophobicContact CG1-CG 4.25Å; C244-L246 PolarHBondContact O-N 3.39Å; L246-L255 HydrophobicContact CD1-CD1 3.73Å; L246-L255 HydrophobicContact CD2-CD1 4.02Å; L246-L255 HydrophobicContact CD2-CD2 3.83Å; L246-L255 HydrophobicContact CD2-CG 4.48Å; L246-Q281 PolarHBondContact N-O 3.32Å; L246-Q281 WeakPolarHBondContact O-CB 3.27Å; L246-A283 HydrophobicContact CD1-CB 3.7Å; L246-R308 PolarHBondContact O-NH1 3.39Å; L246-I310 HydrophobicContact CD2-CG2 3.77Å
247N90.3Very high90.1Very high32 Ų3248.3 Ų48.317%0.17126%0.263CS..  trans-73.1137.9167.4-169.9-33.5000108.7V249 T250 D306 R308N247-V249 PolarHBondContact O-N 2.64Å; N247-V249 PolarHBondContact OD1-N 3.32Å; N247-V249 VanDerWaalsContact OD1-N 3.13Å; N247-T250 WeakPolarHBondContact CB-OG1 3.18Å; N247-T250 WeakPolarHBondContact O-CB 3.36Å; N247-T250 PolarHBondContact O-N 3.23Å; N247-T250 PolarHBondContact O-OG1 2.76Å; N247-D306 HydrophobicContact CB-CB 3.76Å; N247-D306 PolarHBondContact ND2-O 2.65Å; N247-R308 HydrophobicContact CB-CG 4.25Å
248P89.9Confident90.8Very high52 Ų5249.4 Ų49.434%0.33827%0.267SS..THydrogen-bonded Turntrans-52.4-24.8173.6-29.532000114.8Q281 R308P248-Q281 HydrophobicContact CG-CG 4.01Å; P248-R308 VanDerWaalsContact CD-NH1 3.33Å
249V90.6Very high91.4Very high109 Ų10944.8 Ų44.866%0.66124%0.242SC*.THydrogen-bonded Turntrans-77.3-28.8178.4-176.50000112.2N247 T251N247-V249 PolarHBondContact O-N 2.64Å; N247-V249 PolarHBondContact OD1-N 3.32Å; N247-V249 VanDerWaalsContact OD1-N 3.13Å; V249-T251 PolarHBondContact O-N 2.93Å
250T90.6Very high91.6Very high0 Ų046.6 Ų46.60%026%0.257CS..  trans-62.2127.9-176.9-45.90000111.1N247 D254 L255 I305 D306N247-T250 WeakPolarHBondContact CB-OG1 3.18Å; N247-T250 WeakPolarHBondContact O-CB 3.36Å; N247-T250 PolarHBondContact O-N 3.23Å; N247-T250 PolarHBondContact O-OG1 2.76Å; T250-D254 HydrophobicContact CG2-CB 4.24Å; T250-L255 HydrophobicContact CG2-CD2 3.97Å; T250-L255 HydrophobicContact CG2-CG 3.94Å; T250-I305 HydrophobicContact CG2-CG2 4.22Å; T250-D306 WeakPolarHBondContact CB-OD2 3.43Å; T250-D306 PolarHBondContact OG1-OD2 3.03Å
251T92.1Very high91.7Very high45 Ų4553.5 Ų53.528%0.27628%0.282SS..  trans-98.1166.6178.172.90000112.2V249 E253 D254 L255V249-T251 PolarHBondContact O-N 2.93Å; T251-E253 PolarHBondContact O-N 3.46Å; T251-E253 PolarHBondContact OG1-N 3.24Å; T251-D254 WeakPolarHBondContact CB-OD2 3.41Å; T251-D254 PolarHBondContact N-OD2 2.76Å; T251-D254 PolarHBondContact O-N 3.14Å; T251-D254 PolarHBondContact OG1-N 3.23Å; T251-D254 PolarHBondContact OG1-OD2 2.82Å; T251-L255 PolarHBondContact O-N 2.92Å
252S91.5Very high91.7Very high45 Ų4554.9 Ų54.932%0.31529%0.288SS..Hα-helixtrans-65.4-28.4174.746.40000112.5G256 C268S252-G256 PolarHBondContact O-N 2.89Å; S252-C268 PolarHBondContact O-SG 2.81Å; S252-C268 VanDerWaalsContact O-SG 3.34Å
253E91.5Very high91.6Very high148 Ų14852.8 Ų52.869%0.69228%0.283SS*.Hα-helixtrans-68.4-45.7176.2-65.2176.2-167.600110.5T251 L255 G256 I257T251-E253 PolarHBondContact O-N 3.46Å; T251-E253 PolarHBondContact OG1-N 3.24Å; E253-L255 VanDerWaalsContact C-N 3.34Å; E253-L255 PolarHBondContact O-N 3.22Å; E253-G256 PolarHBondContact O-N 2.72Å; E253-G256 VanDerWaalsContact O-N 3.14Å; E253-I257 WeakPolarHBondContact O-CG1 3.31Å; E253-I257 PolarHBondContact O-N 2.99Å
254D91.7Very high91.6Very high62 Ų6259.3 Ų59.333%0.33231%0.314SS..Hα-helixtrans-58.9-45.6176.8-55.1-46.7000111.2T250 T251 I257 I258T250-D254 HydrophobicContact CG2-CB 4.24Å; T251-D254 WeakPolarHBondContact CB-OD2 3.41Å; T251-D254 PolarHBondContact N-OD2 2.76Å; T251-D254 PolarHBondContact O-N 3.14Å; T251-D254 PolarHBondContact OG1-N 3.23Å; T251-D254 PolarHBondContact OG1-OD2 2.82Å; D254-I257 PolarHBondContact O-N 2.8Å; D254-I258 WeakPolarHBondContact O-CD1 3.16Å; D254-I258 VanDerWaalsContact O-CG1 3.25Å; D254-I258 WeakPolarHBondContact O-CG1 3.15Å; D254-I258 PolarHBondContact O-N 2.76Å
255L92.2Very high91.6Very high0 Ų060.1 Ų60.10%032%0.316CS..Hα-helixtrans-64.8-40.7175.6-69.3-178.7000112.3L246 T250 T251 E253 I257 I258 F259 V270 A283 I305L246-L255 HydrophobicContact CD1-CD1 3.73Å; L246-L255 HydrophobicContact CD2-CD1 4.02Å; L246-L255 HydrophobicContact CD2-CD2 3.83Å; L246-L255 HydrophobicContact CD2-CG 4.48Å; T250-L255 HydrophobicContact CG2-CD2 3.97Å; T250-L255 HydrophobicContact CG2-CG 3.94Å; T251-L255 PolarHBondContact O-N 2.92Å; E253-L255 VanDerWaalsContact C-N 3.34Å; E253-L255 PolarHBondContact O-N 3.22Å; L255-I257 VanDerWaalsContact C-N 3.3Å; L255-I257 PolarHBondContact O-N 2.95Å; L255-I258 PolarHBondContact O-N 3.34Å; L255-F259 HydrophobicContact CD2-CD2 4.45Å; L255-F259 HydrophobicContact CD2-CE2 4.11Å; L255-F259 WeakPolarHBondContact O-CB 3.19Å; L255-F259 WeakPolarHBondContact O-CD2 3.4Å; L255-F259 PolarHBondContact O-N 2.89Å; L255-V270 HydrophobicContact CD1-CG2 3.72Å; L255-A283 HydrophobicContact CD1-CB 3.61Å; L255-I305 HydrophobicContact CD2-CD1 4.09Å
256G92.3Very high91.6Very high20 Ų2059.3 Ų59.321%0.20631%0.313CS..Hα-helixtrans-57-45.5175.500000111.5S252 E253 S260S252-G256 PolarHBondContact O-N 2.89Å; E253-G256 PolarHBondContact O-N 2.72Å; E253-G256 VanDerWaalsContact O-N 3.14Å; G256-S260 WeakPolarHBondContact O-CB 3.35Å; G256-S260 PolarHBondContact O-N 2.79Å; G256-S260 PolarHBondContact O-OG 3.1Å
257I91.9Very high91.5Very high124 Ų12461 Ų6164%0.63633%0.325SS*.Hα-helixtrans-62-47.7177-65.3164.6000110.7E253 D254 L255 S260E253-I257 WeakPolarHBondContact O-CG1 3.31Å; E253-I257 PolarHBondContact O-N 2.99Å; D254-I257 PolarHBondContact O-N 2.8Å; L255-I257 VanDerWaalsContact C-N 3.3Å; L255-I257 PolarHBondContact O-N 2.95Å; I257-S260 PolarHBondContact O-OG 2.8Å
258I92Very high91.6Very high50 Ų5061 Ų6126%0.25633%0.327SS..Hα-helixtrans-65.2-43.1-176.6-67.1166.9000112D254 L255 R261 M300 I305D254-I258 WeakPolarHBondContact O-CD1 3.16Å; D254-I258 VanDerWaalsContact O-CG1 3.25Å; D254-I258 WeakPolarHBondContact O-CG1 3.15Å; D254-I258 PolarHBondContact O-N 2.76Å; L255-I258 PolarHBondContact O-N 3.34Å; I258-R261 WeakPolarHBondContact O-CD 3.48Å; I258-R261 VanDerWaalsContact O-CG 3.25Å; I258-R261 WeakPolarHBondContact O-CG 3.26Å; I258-R261 PolarHBondContact O-NE 2.86Å; I258-M300 HydrophobicContact CG2-CE 3.33Å; I258-M300 HydrophobicContact CG2-SD 4.18Å; I258-I305 HydrophobicContact CD1-CD1 3.9Å; I258-I305 HydrophobicContact CD1-CG1 4.28Å; I258-I305 HydrophobicContact CD1-CG2 3.89Å; I258-I305 HydrophobicContact CG2-CD1 4.27Å
259F93.6Very high91.6Very high0 Ų063.3 Ų63.30%033%0.333CS..Hα-helixtrans-85.2-22.3-175.9-79.7-97.7000112.9L241 V243 L255 R261 F262 I265 I285 Y287 A296 M300 I310 V312L241-F259 HydrophobicContact CD1-CE1 4.34Å; V243-F259 HydrophobicContact CG2-CE1 4.35Å; V243-F259 HydrophobicContact CG2-CE2 4.46Å; V243-F259 HydrophobicContact CG2-CZ 3.87Å; L255-F259 HydrophobicContact CD2-CD2 4.45Å; L255-F259 HydrophobicContact CD2-CE2 4.11Å; L255-F259 WeakPolarHBondContact O-CB 3.19Å; L255-F259 WeakPolarHBondContact O-CD2 3.4Å; L255-F259 PolarHBondContact O-N 2.89Å; F259-R261 PolarHBondContact O-N 3.11Å; F259-F262 WeakPolarHBondContact O-CD2 3.18Å; F259-F262 PolarHBondContact O-N 3.31Å; F259-F262 VanDerWaalsContact O-N 3.14Å; F259-I265 HydrophobicContact CB-CD1 3.78Å; F259-I285 HydrophobicContact CB-CD1 4.03Å; F259-I285 HydrophobicContact CB-CG2 4.44Å; F259-I285 HydrophobicContact CD1-CD1 3.67Å; F259-I285 HydrophobicContact CD2-CD1 3.45Å; F259-I285 VanDerWaalsContact CD2-CD1 3.45Å; F259-I285 HydrophobicContact CE1-CD1 3.91Å; F259-I285 HydrophobicContact CE2-CD1 3.7Å; F259-I285 HydrophobicContact CG-CD1 3.43Å; F259-I285 VanDerWaalsContact CG-CD1 3.43Å; F259-I285 HydrophobicContact CZ-CD1 3.92Å; F259-Y287 WeakPolarHBondContact CB-OH 3.5Å; F259-Y287 WeakPolarHBondContact CD1-OH 3.42Å; F259-Y287 PolarHBondContact O-OH 3.12Å; F259-Y287 VanDerWaalsContact O-OH 3.05Å; F259-A296 HydrophobicContact CD1-CB 4.24Å; F259-M300 HydrophobicContact CD1-CG 4.09Å; F259-M300 HydrophobicContact CD2-CE 4.42Å; F259-M300 HydrophobicContact CE1-CB 3.76Å; F259-M300 HydrophobicContact CE1-CG 3.59Å; F259-M300 HydrophobicContact CE2-CE 3.83Å; F259-M300 HydrophobicContact CZ-CB 3.83Å; F259-M300 HydrophobicContact CZ-CE 3.89Å; F259-M300 HydrophobicContact CZ-CG 3.87Å; F259-I310 HydrophobicContact CE2-CD1 4.38Å; F259-I310 HydrophobicContact CZ-CD1 4.07Å; F259-V312 HydrophobicContact CE1-CG2 4.49Å; F259-V312 HydrophobicContact CZ-CG2 4.14Å
260S93.5Very high91.7Very high65 Ų6558.7 Ų58.746%0.45531%0.305SS..THydrogen-bonded Turntrans-59.2-17.4178.565.20000114.3G256 I257 F262G256-S260 WeakPolarHBondContact O-CB 3.35Å; G256-S260 PolarHBondContact O-N 2.79Å; G256-S260 PolarHBondContact O-OG 3.1Å; I257-S260 PolarHBondContact O-OG 2.8Å; S260-F262 PolarHBondContact O-N 2.94Å
261R91.6Very high91.7Very high156 Ų15660.2 Ų60.259%0.58931%0.313SS*.THydrogen-bonded Turntrans-66.8-20.1177.873-170-177.9162.83.6114.4I258 F259 M300I258-R261 WeakPolarHBondContact O-CD 3.48Å; I258-R261 VanDerWaalsContact O-CG 3.25Å; I258-R261 WeakPolarHBondContact O-CG 3.26Å; I258-R261 PolarHBondContact O-NE 2.86Å; F259-R261 PolarHBondContact O-N 3.11Å; R261-M300 PolarHBondContact NH2-SD 3.49Å
262F92Very high91.7Very high29 Ų2962.9 Ų62.913%0.12732%0.318CS..THydrogen-bonded Turntrans-93.8-28-178.6-56.6-67.7000112.6F259 S260 Y287 A296 K299 M300F259-F262 WeakPolarHBondContact O-CD2 3.18Å; F259-F262 PolarHBondContact O-N 3.31Å; F259-F262 VanDerWaalsContact O-N 3.14Å; S260-F262 PolarHBondContact O-N 2.94Å; F262-Y287 HydrophobicContact CB-CE1 4.36Å; F262-A296 HydrophobicContact CB-CB 3.94Å; F262-A296 HydrophobicContact CD2-CB 3.5Å; F262-A296 HydrophobicContact CE2-CB 4.1Å; F262-A296 HydrophobicContact CG-CB 3.75Å; F262-K299 HydrophobicContact CD1-CD 3.95Å; F262-K299 HydrophobicContact CE1-CB 3.6Å; F262-K299 HydrophobicContact CE1-CD 3.37Å; F262-K299 HydrophobicContact CE1-CG 4.11Å; F262-K299 HydrophobicContact CZ-CB 3.68Å; F262-K299 HydrophobicContact CZ-CD 4.31Å; F262-M300 HydrophobicContact CD2-CG 4.37Å; F262-M300 HydrophobicContact CE2-CG 3.29Å; F262-M300 HydrophobicContact CE2-SD 3.63Å; F262-M300 HydrophobicContact CZ-CG 3.63Å; F262-M300 HydrophobicContact CZ-SD 3.75Å
263G90.6Very high91.5Very high17 Ų1763.3 Ų63.318%0.17532%0.317CS..SBendtrans175-178.4-177.800000112.8I265 D292G263-I265 PolarHBondContact O-N 2.86Å; G263-D292 WeakPolarHBondContact CA-OD2 3.47Å
264E92Very high91.4Very high137 Ų13766.5 Ų66.564%0.6433%0.328SS*.  trans-76.1121.2179.8-169.9167.316900110.8E288E264-E288 PolarHBondContact O-N 3.01Å
265I91.8Very high91.2Very high39 Ų3974 Ų7420%0.235%0.352CS..EExtended strand (participates in β ladder)trans-92.4119.4-179.1-60.3173.2000109.1F259 G263 S267 C268 I285 E286 Y287F259-I265 HydrophobicContact CB-CD1 3.78Å; G263-I265 PolarHBondContact O-N 2.86Å; I265-S267 WeakPolarHBondContact CG2-O 3.26Å; I265-C268 HydrophobicContact CG2-CB 4.11Å; I265-I285 HydrophobicContact CD1-CG2 4.17Å; I265-I285 HydrophobicContact CG1-CG2 4.27Å; I265-I285 HydrophobicContact CG2-CG2 4.01Å; I265-E286 CarbonylContact C-O 3.5Å; I265-E286 WeakPolarHBondContact CA-O 3.37Å; I265-Y287 HydrophobicContact CG1-CD1 4.32Å; I265-Y287 HydrophobicContact CG1-CE1 3.92Å
266K89.9Confident91Very high116 Ų11678 Ų7850%0.50438%0.376SS..EExtended strand (participates in β ladder)trans-74.1-39.1173.2-76.1179.1170.5164.10112.4E286 E288K266-E286 HydrophobicContact CB-CB 4.37Å; K266-E286 HydrophobicContact CB-CG 4.02Å; K266-E286 HydrophobicContact CD-CG 4.37Å; K266-E286 PolarHBondContact N-O 2.79Å; K266-E288 HydrophobicContact CD-CB 4.36Å; K266-E288 HydrophobicContact CG-CB 4.24Å
267S89.5Confident90.8Very high36 Ų3679 Ų7925%0.25239%0.387SS..EExtended strand (participates in β ladder)trans-154.1132.5-175.7-171.60000110.7I265 I285 E286 R320I265-S267 WeakPolarHBondContact CG2-O 3.26Å; S267-I285 WeakPolarHBondContact O-CA 3.49Å; S267-E286 PolarHBondContact N-O 3.25Å; S267-E286 PolarHBondContact O-N 3.47Å; S267-R320 PolarHBondContact OG-NH2 3.02Å
268C91.9Very high90.6Very high32 Ų3275.6 Ų75.622%0.21638%0.378CS..EExtended strand (participates in β ladder)trans-130.4117.2172.1179.40000108.2S252 I265 F284S252-C268 PolarHBondContact O-SG 2.81Å; S252-C268 VanDerWaalsContact O-SG 3.34Å; I265-C268 HydrophobicContact CG2-CB 4.11Å; C268-F284 WeakPolarHBondContact CA-O 3.3Å
269E90.6Very high90.5Very high100 Ų10073.8 Ų73.847%0.46737%0.369SS..EExtended strand (participates in β ladder)trans-133.4118.8-176-167.2-175.4165.500110.8I271 A283 F284E269-I271 HydrophobicContact CG-CD1 3.93Å; E269-A283 CarbonylContact O-C 3.53Å; E269-A283 WeakPolarHBondContact O-CA 3.31Å; E269-A283 WeakPolarHBondContact O-CB 3.39Å; E269-F284 PolarHBondContact N-O 3.27Å; E269-F284 PolarHBondContact O-N 3.4Å
270V92.5Very high90.4Very high11 Ų1177.7 Ų77.77%0.06739%0.39CS..EExtended strand (participates in β ladder)trans-87.5122.6169.4174.90000108.4L255 A283L255-V270 HydrophobicContact CD1-CG2 3.72Å; V270-A283 HydrophobicContact CB-CB 4.44Å; V270-A283 HydrophobicContact CG2-CB 3.92Å
271I90.6Very high90.2Very high33 Ų3378.2 Ų78.217%0.16939%0.385CS..EExtended strand (participates in β ladder)trans-80.7130.6-176.5-49.9-54.3000110.2E269 L280 Y282 F284E269-I271 HydrophobicContact CG-CD1 3.93Å; I271-L280 HydrophobicContact CG2-CD1 3.92Å; I271-L280 WeakPolarHBondContact O-CB 3.22Å; I271-L280 PolarHBondContact O-N 3.25Å; I271-Y282 HydrophobicContact CB-CD2 4.06Å; I271-Y282 HydrophobicContact CB-CE1 4.25Å; I271-Y282 HydrophobicContact CB-CE2 3.52Å; I271-Y282 HydrophobicContact CG1-CD2 3.8Å; I271-Y282 HydrophobicContact CG1-CE2 3.3Å; I271-Y282 HydrophobicContact CG2-CE1 4.49Å; I271-Y282 HydrophobicContact CG2-CE2 4.05Å; I271-Y282 WeakPolarHBondContact CG2-OH 3.24Å; I271-Y282 PolarHBondContact N-O 2.95Å; I271-F284 HydrophobicContact CD1-CD2 4.17Å; I271-F284 HydrophobicContact CG1-CD2 4.06Å; I271-F284 HydrophobicContact CG1-CE2 4.15Å
272R91.7Very high90.3Very high101 Ų10174.1 Ų74.138%0.38137%0.37SS..EExtended strand (participates in β ladder)trans-120.8150.2-178.3-60.9178.5-179.8-87.5-4.8110.3K274 A278R272-K274 PolarHBondContact O-N 2.93Å; R272-A278 CarbonylContact C-O 3.44Å; R272-A278 VanDerWaalsContact CA-O 3.26Å; R272-A278 WeakPolarHBondContact CA-O 3.42Å
273D89.3Confident90.3Very high53 Ų5372.8 Ų72.828%0.28336%0.364SS..  trans-62.9124.1172.3174.710.2000109.3R275 T276 G277 A278 L280D273-R275 PolarHBondContact O-N 3.15Å; D273-R275 VanDerWaalsContact O-N 3.16Å; D273-R275 PolarHBondContact OD1-N 3.17Å; D273-T276 WeakPolarHBondContact CB-OG1 3.43Å; D273-T276 VanDerWaalsContact CG-OG1 3.29Å; D273-T276 PolarHBondContact O-N 3.01Å; D273-T276 WeakPolarHBondContact OD2-CB 3.47Å; D273-T276 VanDerWaalsContact OD2-CG2 3.32Å; D273-T276 WeakPolarHBondContact OD2-CG2 3.46Å; D273-T276 PolarHBondContact OD2-N 2.82Å; D273-T276 PolarHBondContact OD2-OG1 2.71Å; D273-G277 VanDerWaalsContact O-CA 3.32Å; D273-G277 WeakPolarHBondContact O-CA 3.26Å; D273-G277 PolarHBondContact O-N 3.18Å; D273-A278 PolarHBondContact N-O 2.88Å; D273-L280 HydrophobicContact CB-CD2 4.02Å
274K87.4Confident90.4Very high215 Ų21574 Ų7494%0.93537%0.365SS*.THydrogen-bonded Turntrans-59.8-27.3-178.6-64.1-177-179.9-179.10113.1R272R272-K274 PolarHBondContact O-N 2.93Å
275R87.8Confident90.4Very high219 Ų21967.5 Ų67.583%0.82633%0.334SS*.THydrogen-bonded Turntrans-90.3-41.1-176.6-170.618063.2160.61.1112.6D273D273-R275 PolarHBondContact O-N 3.15Å; D273-R275 VanDerWaalsContact O-N 3.16Å; D273-R275 PolarHBondContact OD1-N 3.17Å
276T88.9Confident90.4Very high84 Ų8467.6 Ų67.652%0.51533%0.334SS..THydrogen-bonded Turntrans-103-16.4-173.161.80000113.8D273 A278D273-T276 WeakPolarHBondContact CB-OG1 3.43Å; D273-T276 VanDerWaalsContact CG-OG1 3.29Å; D273-T276 PolarHBondContact O-N 3.01Å; D273-T276 WeakPolarHBondContact OD2-CB 3.47Å; D273-T276 VanDerWaalsContact OD2-CG2 3.32Å; D273-T276 WeakPolarHBondContact OD2-CG2 3.46Å; D273-T276 PolarHBondContact OD2-N 2.82Å; D273-T276 PolarHBondContact OD2-OG1 2.71Å; T276-A278 PolarHBondContact O-N 3.06Å; T276-A278 WeakPolarHBondContact OG1-CB 3.43Å; T276-A278 PolarHBondContact OG1-N 3.15Å
277G87.4Confident90.6Very high42 Ų4262.1 Ų62.143%0.43331%0.31SS..  trans70.6-1-172.400000114.1D273D273-G277 VanDerWaalsContact O-CA 3.32Å; D273-G277 WeakPolarHBondContact O-CA 3.26Å; D273-G277 PolarHBondContact O-N 3.18Å
278A88Confident90.6Very high53 Ų5364.8 Ų64.844%0.43832%0.319SS..  trans-66.8140.6178.400000110.6R272 D273 T276 L280R272-A278 CarbonylContact C-O 3.44Å; R272-A278 VanDerWaalsContact CA-O 3.26Å; R272-A278 WeakPolarHBondContact CA-O 3.42Å; D273-A278 PolarHBondContact N-O 2.88Å; T276-A278 PolarHBondContact O-N 3.06Å; T276-A278 WeakPolarHBondContact OG1-CB 3.43Å; T276-A278 PolarHBondContact OG1-N 3.15Å; A278-L280 PolarHBondContact O-N 2.77Å
279S90.4Very high90.6Very high12 Ų1269.2 Ų69.28%0.08433%0.334CS..EExtended strand (participates in β ladder)trans-63129.5174.21790000110.3Q281S279-Q281 PolarHBondContact O-N 3.29Å; S279-Q281 PolarHBondContact OG-N 2.86Å; S279-Q281 VanDerWaalsContact OG-N 3.12Å
280L90.4Very high90.6Very high82 Ų8269.5 Ų69.543%0.42934%0.336SS..EExtended strand (participates in β ladder)trans-78.54.5170.9-62.8-178.7000112.1I271 D273 A278 Y282I271-L280 HydrophobicContact CG2-CD1 3.92Å; I271-L280 WeakPolarHBondContact O-CB 3.22Å; I271-L280 PolarHBondContact O-N 3.25Å; D273-L280 HydrophobicContact CB-CD2 4.02Å; A278-L280 PolarHBondContact O-N 2.77Å; L280-Y282 VanDerWaalsContact C-N 3.26Å; L280-Y282 HydrophobicContact CB-CD1 3.73Å; L280-Y282 HydrophobicContact CB-CE1 3.39Å; L280-Y282 HydrophobicContact CD1-CE1 3.81Å; L280-Y282 HydrophobicContact CG-CE1 4.25Å; L280-Y282 WeakPolarHBondContact O-CD1 3.44Å; L280-Y282 PolarHBondContact O-N 2.86Å
281Q90.4Very high90.5Very high75 Ų7571.9 Ų71.935%0.3536%0.356SS..EExtended strand (participates in β ladder)trans67.623.8172.4-55.3165.938.900113.9K245 L246 P248 S279K245-Q281 PolarHBondContact N-O 2.88Å; K245-Q281 VanDerWaalsContact N-O 3.15Å; L246-Q281 PolarHBondContact N-O 3.32Å; L246-Q281 WeakPolarHBondContact O-CB 3.27Å; P248-Q281 HydrophobicContact CG-CG 4.01Å; S279-Q281 PolarHBondContact O-N 3.29Å; S279-Q281 PolarHBondContact OG-N 2.86Å; S279-Q281 VanDerWaalsContact OG-N 3.12Å
282Y92.8Very high90.7Very high71 Ų7171.9 Ų71.928%0.27836%0.357SS..EExtended strand (participates in β ladder)trans-139.4158.1168.769.3-89.7000112.1F242 V243 I271 L280 F284F242-Y282 HydrophobicContact CD2-CD2 4.38Å; F242-Y282 AromaticContact CE2-CD2 3.66Å; F242-Y282 HydrophobicContact CE2-CD2 3.66Å; F242-Y282 HydrophobicContact CE2-CE2 4.47Å; F242-Y282 AromaticContact CE2-CG 3.93Å; F242-Y282 HydrophobicContact CE2-CG 3.93Å; F242-Y282 HydrophobicContact CZ-CG 4.47Å; V243-Y282 CarbonylContact O-C 3.6Å; V243-Y282 WeakPolarHBondContact O-CA 3.2Å; V243-Y282 VanDerWaalsContact O-CB 3.3Å; V243-Y282 WeakPolarHBondContact O-CB 3.38Å; I271-Y282 HydrophobicContact CB-CD2 4.06Å; I271-Y282 HydrophobicContact CB-CE1 4.25Å; I271-Y282 HydrophobicContact CB-CE2 3.52Å; I271-Y282 HydrophobicContact CG1-CD2 3.8Å; I271-Y282 HydrophobicContact CG1-CE2 3.3Å; I271-Y282 HydrophobicContact CG2-CE1 4.49Å; I271-Y282 HydrophobicContact CG2-CE2 4.05Å; I271-Y282 WeakPolarHBondContact CG2-OH 3.24Å; I271-Y282 PolarHBondContact N-O 2.95Å; L280-Y282 VanDerWaalsContact C-N 3.26Å; L280-Y282 HydrophobicContact CB-CD1 3.73Å; L280-Y282 HydrophobicContact CB-CE1 3.39Å; L280-Y282 HydrophobicContact CD1-CE1 3.81Å; L280-Y282 HydrophobicContact CG-CE1 4.25Å; L280-Y282 WeakPolarHBondContact O-CD1 3.44Å; L280-Y282 PolarHBondContact O-N 2.86Å; Y282-F284 HydrophobicContact CD2-CE2 4.09Å; Y282-F284 AromaticContact CE2-CE2 3.84Å; Y282-F284 HydrophobicContact CE2-CE2 3.84Å; Y282-F284 HydrophobicContact CE2-CZ 4.48Å
283A92.4Very high90.6Very high0 Ų067.1 Ų67.10%034%0.339CS..EExtended strand (participates in β ladder)trans-143.6158.5-177.200000111.7V243 L246 L255 E269 V270V243-A283 PolarHBondContact N-O 2.99Å; V243-A283 PolarHBondContact O-N 3.1Å; L246-A283 HydrophobicContact CD1-CB 3.7Å; L255-A283 HydrophobicContact CD1-CB 3.61Å; E269-A283 CarbonylContact O-C 3.53Å; E269-A283 WeakPolarHBondContact O-CA 3.31Å; E269-A283 WeakPolarHBondContact O-CB 3.39Å; V270-A283 HydrophobicContact CB-CB 4.44Å; V270-A283 HydrophobicContact CG2-CB 3.92Å
284F92.7Very high90.7Very high44 Ų4469.3 Ų69.319%0.19335%0.347CS..EExtended strand (participates in β ladder)trans-116.4132.9169.9-67.4-82.1000110V240 L241 F242 C268 E269 I271 Y282V240-F284 HydrophobicContact CG1-CB 4.33Å; V240-F284 HydrophobicContact CG1-CD1 4.16Å; L241-F284 WeakPolarHBondContact O-CA 3.43Å; F242-F284 HydrophobicContact CB-CD1 4.44Å; F242-F284 HydrophobicContact CB-CE1 4.21Å; F242-F284 HydrophobicContact CD2-CD1 4.33Å; F242-F284 AromaticContact CD2-CE1 3.71Å; F242-F284 HydrophobicContact CD2-CE1 3.71Å; F242-F284 AromaticContact CD2-CZ 3.86Å; F242-F284 HydrophobicContact CD2-CZ 3.86Å; F242-F284 HydrophobicContact CE2-CZ 4.37Å; F242-F284 HydrophobicContact CG-CE1 4.42Å; C268-F284 WeakPolarHBondContact CA-O 3.3Å; E269-F284 PolarHBondContact N-O 3.27Å; E269-F284 PolarHBondContact O-N 3.4Å; I271-F284 HydrophobicContact CD1-CD2 4.17Å; I271-F284 HydrophobicContact CG1-CD2 4.06Å; I271-F284 HydrophobicContact CG1-CE2 4.15Å; Y282-F284 HydrophobicContact CD2-CE2 4.09Å; Y282-F284 AromaticContact CE2-CE2 3.84Å; Y282-F284 HydrophobicContact CE2-CE2 3.84Å; Y282-F284 HydrophobicContact CE2-CZ 4.48Å
285I92.1Very high91Very high0 Ų062.6 Ų62.60%032%0.322CS..EExtended strand (participates in β ladder)trans-124.9117.2-179.6-53179.7000108.1V240 L241 V243 F259 I265 S267 Y287V240-I285 CarbonylContact C-O 3.58Å; V240-I285 WeakPolarHBondContact CA-O 3.37Å; L241-I285 PolarHBondContact N-O 2.95Å; L241-I285 PolarHBondContact O-N 2.67Å; V243-I285 HydrophobicContact CG2-CD1 3.79Å; V243-I285 HydrophobicContact CG2-CG1 4.28Å; F259-I285 HydrophobicContact CB-CD1 4.03Å; F259-I285 HydrophobicContact CB-CG2 4.44Å; F259-I285 HydrophobicContact CD1-CD1 3.67Å; F259-I285 HydrophobicContact CD2-CD1 3.45Å; F259-I285 VanDerWaalsContact CD2-CD1 3.45Å; F259-I285 HydrophobicContact CE1-CD1 3.91Å; F259-I285 HydrophobicContact CE2-CD1 3.7Å; F259-I285 HydrophobicContact CG-CD1 3.43Å; F259-I285 VanDerWaalsContact CG-CD1 3.43Å; F259-I285 HydrophobicContact CZ-CD1 3.92Å; I265-I285 HydrophobicContact CD1-CG2 4.17Å; I265-I285 HydrophobicContact CG1-CG2 4.27Å; I265-I285 HydrophobicContact CG2-CG2 4.01Å; S267-I285 WeakPolarHBondContact O-CA 3.49Å; I285-Y287 HydrophobicContact CG2-CD2 4.42Å; I285-Y287 HydrophobicContact CG2-CE2 3.94Å
286E92.2Very high91.2Very high41 Ų4152.2 Ų52.219%0.19228%0.282CS..EExtended strand (participates in β ladder)trans-103.2122.9178.6-177.9-177.7-172.300110.2N239 V240 I265 K266 S267 R320N239-E286 WeakPolarHBondContact O-CA 3.4Å; V240-E286 HydrophobicContact CG2-CB 4.1Å; V240-E286 HydrophobicContact CG2-CG 3.97Å; I265-E286 CarbonylContact C-O 3.5Å; I265-E286 WeakPolarHBondContact CA-O 3.37Å; K266-E286 HydrophobicContact CB-CB 4.37Å; K266-E286 HydrophobicContact CB-CG 4.02Å; K266-E286 HydrophobicContact CD-CG 4.37Å; K266-E286 PolarHBondContact N-O 2.79Å; S267-E286 PolarHBondContact N-O 3.25Å; S267-E286 PolarHBondContact O-N 3.47Å; E286-R320 IonicContact OE2-CZ 2.75Å; E286-R320 IonicContact OE2-NH1 3.65Å; E286-R320 PolarHBondContact OE2-NH1 3.46Å
287Y93.4Very high91.4Very high0 Ų051.1 Ų51.10%027%0.269CS..EExtended strand (participates in β ladder)trans-92.5154.6172.4-75.4-84.6000111.6N239 L241 F259 F262 I265 I285 K289 D292 C293 A296N239-Y287 PolarHBondContact ND2-O 3.3Å; N239-Y287 PolarHBondContact O-N 2.92Å; L241-Y287 HydrophobicContact CD1-CE2 3.87Å; L241-Y287 HydrophobicContact CG-CE2 4.45Å; F259-Y287 WeakPolarHBondContact CB-OH 3.5Å; F259-Y287 WeakPolarHBondContact CD1-OH 3.42Å; F259-Y287 PolarHBondContact O-OH 3.12Å; F259-Y287 VanDerWaalsContact O-OH 3.05Å; F262-Y287 HydrophobicContact CB-CE1 4.36Å; I265-Y287 HydrophobicContact CG1-CD1 4.32Å; I265-Y287 HydrophobicContact CG1-CE1 3.92Å; I285-Y287 HydrophobicContact CG2-CD2 4.42Å; I285-Y287 HydrophobicContact CG2-CE2 3.94Å; Y287-K289 WeakPolarHBondContact CB-O 3.46Å; Y287-D292 HydrophobicContact CD1-CB 3.86Å; Y287-D292 HydrophobicContact CE1-CB 4.35Å; Y287-D292 HydrophobicContact CG-CB 4.35Å; Y287-C293 HydrophobicContact CD2-CB 3.93Å; Y287-C293 HydrophobicContact CG-CB 4.32Å; Y287-A296 HydrophobicContact CE2-CB 3.85Å; Y287-A296 WeakPolarHBondContact OH-CB 3.4Å
288E90.4Very high91.6Very high93 Ų9356.4 Ų56.444%0.43528%0.281SS..SBendtrans-69.2-38.7169.4-178.9165.5-144.700112.6E264 K266E264-E288 PolarHBondContact O-N 3.01Å; K266-E288 HydrophobicContact CD-CB 4.36Å; K266-E288 HydrophobicContact CG-CB 4.24Å
289K91.7Very high91.8Very high125 Ų12559.3 Ų59.354%0.54328%0.283SS..SBendtrans-114.2142.4-177.6-62.7176.1-175.21670111.2Y287 D292 C293Y287-K289 WeakPolarHBondContact CB-O 3.46Å; K289-D292 HydrophobicContact CB-CB 4.48Å; K289-D292 PolarHBondContact O-N 3.23Å; K289-C293 PolarHBondContact O-N 2.89Å
290E90.7Very high91.9Very high106 Ų10658.8 Ų58.850%0.49528%0.279SS..Hα-helixtrans-65.6-37.3176.3-63.6-178.7157.800112N238 N239 D292 C293 E294N238-E290 HydrophobicContact CB-CG 4.35Å; N239-E290 HydrophobicContact CB-CG 4.31Å; E290-D292 VanDerWaalsContact C-N 3.33Å; E290-D292 PolarHBondContact O-N 3.1Å; E290-C293 WeakPolarHBondContact O-CB 3.34Å; E290-C293 PolarHBondContact O-N 3.2Å; E290-C293 VanDerWaalsContact O-N 3.13Å; E290-E294 PolarHBondContact O-N 3.29Å
291A90.6Very high91.9Very high60 Ų6056.8 Ų56.850%0.49627%0.269SS..Hα-helixtrans-60.6-40.5178.600000112.8C293 E294 D295A291-C293 VanDerWaalsContact C-N 3.27Å; A291-C293 PolarHBondContact O-N 3.26Å; A291-E294 PolarHBondContact O-N 3.22Å; A291-D295 WeakPolarHBondContact O-CB 3.07Å; A291-D295 PolarHBondContact O-N 2.9Å
292D92.9Very high91.8Very high34 Ų3459.7 Ų59.718%0.18228%0.281CS..Hα-helixtrans-68.9-31.5179.3-57.2-11.2000111G263 Y287 K289 E290 A296G263-D292 WeakPolarHBondContact CA-OD2 3.47Å; Y287-D292 HydrophobicContact CD1-CB 3.86Å; Y287-D292 HydrophobicContact CE1-CB 4.35Å; Y287-D292 HydrophobicContact CG-CB 4.35Å; K289-D292 HydrophobicContact CB-CB 4.48Å; K289-D292 PolarHBondContact O-N 3.23Å; E290-D292 VanDerWaalsContact C-N 3.33Å; E290-D292 PolarHBondContact O-N 3.1Å; D292-A296 VanDerWaalsContact O-CB 3.29Å; D292-A296 WeakPolarHBondContact O-CB 3.49Å; D292-A296 PolarHBondContact O-N 3.4Å
293C90.9Very high91.8Very high0 Ų058.6 Ų58.60%028%0.281CS..Hα-helixtrans-65.8-48175.2-168.60000111.3N238 N239 L241 Y287 K289 E290 A291 A296 Y297N238-C293 PolarHBondContact O-SG 3.01Å; N238-C293 VanDerWaalsContact O-SG 3.36Å; N239-C293 VanDerWaalsContact C-SG 3.58Å; L241-C293 WeakPolarHBondContact CD2-SG 3.38Å; L241-C293 WeakPolarHBondContact CG-SG 3.43Å; Y287-C293 HydrophobicContact CD2-CB 3.93Å; Y287-C293 HydrophobicContact CG-CB 4.32Å; K289-C293 PolarHBondContact O-N 2.89Å; E290-C293 WeakPolarHBondContact O-CB 3.34Å; E290-C293 PolarHBondContact O-N 3.2Å; E290-C293 VanDerWaalsContact O-N 3.13Å; A291-C293 VanDerWaalsContact C-N 3.27Å; A291-C293 PolarHBondContact O-N 3.26Å; C293-A296 PolarHBondContact O-N 3.19Å; C293-Y297 PolarHBondContact O-N 3.39Å
294E91.5Very high91.8Very high100 Ų10062.4 Ų62.447%0.46730%0.304SS..Hα-helixtrans-60.9-47.1175.6-68.9177.2177.100111.4E290 A291 A296 Y297 F298 F314E290-E294 PolarHBondContact O-N 3.29Å; A291-E294 PolarHBondContact O-N 3.22Å; E294-A296 VanDerWaalsContact C-N 3.29Å; E294-A296 PolarHBondContact O-N 2.79Å; E294-Y297 WeakPolarHBondContact O-CB 3.49Å; E294-Y297 PolarHBondContact O-N 2.69Å; E294-Y297 VanDerWaalsContact O-N 3.17Å; E294-F298 WeakPolarHBondContact O-CD2 3.28Å; E294-F298 PolarHBondContact O-N 2.71Å; E294-F314 HydrophobicContact CG-CE1 4.42Å; E294-F314 HydrophobicContact CG-CZ 3.97Å
295D92.3Very high91.7Very high74 Ų7460.8 Ų60.840%0.39630%0.298SS..Hα-helixtrans-58.7-42178.1-108.132.2000112.2A291 K299A291-D295 WeakPolarHBondContact O-CB 3.07Å; A291-D295 PolarHBondContact O-N 2.9Å; D295-K299 WeakPolarHBondContact O-CB 3.39Å; D295-K299 WeakPolarHBondContact O-CD 3.36Å; D295-K299 WeakPolarHBondContact O-CG 3.44Å; D295-K299 PolarHBondContact O-N 3.3Å; D295-K299 IonicContact OD2-NZ 3.66Å; D295-K299 PolarHBondContact OD2-NZ 2.59Å
296A93.3Very high91.6Very high0 Ų064.1 Ų64.10%032%0.316CS..Hα-helixtrans-67.2-42.417600000112L241 F259 F262 Y287 D292 C293 E294 K299 M300L241-A296 HydrophobicContact CD1-CB 3.81Å; F259-A296 HydrophobicContact CD1-CB 4.24Å; F262-A296 HydrophobicContact CB-CB 3.94Å; F262-A296 HydrophobicContact CD2-CB 3.5Å; F262-A296 HydrophobicContact CE2-CB 4.1Å; F262-A296 HydrophobicContact CG-CB 3.75Å; Y287-A296 HydrophobicContact CE2-CB 3.85Å; Y287-A296 WeakPolarHBondContact OH-CB 3.4Å; D292-A296 VanDerWaalsContact O-CB 3.29Å; D292-A296 WeakPolarHBondContact O-CB 3.49Å; D292-A296 PolarHBondContact O-N 3.4Å; C293-A296 PolarHBondContact O-N 3.19Å; E294-A296 VanDerWaalsContact C-N 3.29Å; E294-A296 PolarHBondContact O-N 2.79Å; A296-K299 PolarHBondContact O-N 2.86Å; A296-M300 WeakPolarHBondContact O-CB 3.19Å; A296-M300 VanDerWaalsContact O-CG 3.29Å; A296-M300 WeakPolarHBondContact O-CG 3.39Å; A296-M300 PolarHBondContact O-N 2.84Å
297Y92.5Very high91.5Very high61 Ų6169.9 Ų69.924%0.23935%0.347CS..Hα-helixtrans-56.6-53.6176167.6-101.2000111.5C293 E294 K299 M300 D301 V312 F314C293-Y297 PolarHBondContact O-N 3.39Å; E294-Y297 WeakPolarHBondContact O-CB 3.49Å; E294-Y297 PolarHBondContact O-N 2.69Å; E294-Y297 VanDerWaalsContact O-N 3.17Å; Y297-K299 VanDerWaalsContact C-N 3.3Å; Y297-K299 PolarHBondContact O-N 2.86Å; Y297-M300 PolarHBondContact O-N 3.36Å; Y297-D301 PolarHBondContact O-N 3.03Å; Y297-V312 HydrophobicContact CD2-CG1 4.24Å; Y297-V312 WeakPolarHBondContact CD2-O 3.05Å; Y297-V312 WeakPolarHBondContact CE2-O 3.31Å; Y297-F314 AromaticContact CD1-CE2 3.92Å; Y297-F314 HydrophobicContact CD1-CE2 3.92Å; Y297-F314 HydrophobicContact CD1-CZ 4.44Å; Y297-F314 HydrophobicContact CD2-CD2 4.43Å; Y297-F314 HydrophobicContact CD2-CE2 4.22Å; Y297-F314 HydrophobicContact CE1-CE2 4.29Å; Y297-F314 AromaticContact CG-CE2 3.88Å; Y297-F314 HydrophobicContact CG-CE2 3.88Å; Y297-F314 HydrophobicContact CG-CZ 4.28Å
298F91.8Very high91.3Very high154 Ų15474.2 Ų74.268%0.67536%0.364SS*.Hα-helixtrans-63.2-34.8-177.8-78-67.2000113.4E294E294-F298 WeakPolarHBondContact O-CD2 3.28Å; E294-F298 PolarHBondContact O-N 2.71Å
299K92Very high91.4Very high114 Ų11478 Ų7850%0.49637%0.374SS..Hα-helixtrans-91.6-21.3-174.4-67.2169.7-172.4159.40113.5F262 D295 A296 Y297 V303F262-K299 HydrophobicContact CD1-CD 3.95Å; F262-K299 HydrophobicContact CE1-CB 3.6Å; F262-K299 HydrophobicContact CE1-CD 3.37Å; F262-K299 HydrophobicContact CE1-CG 4.11Å; F262-K299 HydrophobicContact CZ-CB 3.68Å; F262-K299 HydrophobicContact CZ-CD 4.31Å; D295-K299 WeakPolarHBondContact O-CB 3.39Å; D295-K299 WeakPolarHBondContact O-CD 3.36Å; D295-K299 WeakPolarHBondContact O-CG 3.44Å; D295-K299 PolarHBondContact O-N 3.3Å; D295-K299 IonicContact OD2-NZ 3.66Å; D295-K299 PolarHBondContact OD2-NZ 2.59Å; A296-K299 PolarHBondContact O-N 2.86Å; Y297-K299 VanDerWaalsContact C-N 3.3Å; Y297-K299 PolarHBondContact O-N 2.86Å; K299-V303 WeakPolarHBondContact O-CG2 3.5Å
300M91.9Very high91.5Very high0 Ų072.1 Ų72.10%035%0.349CS..Hα-helixtrans-104-15.8-175.7-66-61.1-59.800114.7I258 F259 R261 F262 A296 Y297 K302 V303 I305 I310 V312I258-M300 HydrophobicContact CG2-CE 3.33Å; I258-M300 HydrophobicContact CG2-SD 4.18Å; F259-M300 HydrophobicContact CD1-CG 4.09Å; F259-M300 HydrophobicContact CD2-CE 4.42Å; F259-M300 HydrophobicContact CE1-CB 3.76Å; F259-M300 HydrophobicContact CE1-CG 3.59Å; F259-M300 HydrophobicContact CE2-CE 3.83Å; F259-M300 HydrophobicContact CZ-CB 3.83Å; F259-M300 HydrophobicContact CZ-CE 3.89Å; F259-M300 HydrophobicContact CZ-CG 3.87Å; R261-M300 PolarHBondContact NH2-SD 3.49Å; F262-M300 HydrophobicContact CD2-CG 4.37Å; F262-M300 HydrophobicContact CE2-CG 3.29Å; F262-M300 HydrophobicContact CE2-SD 3.63Å; F262-M300 HydrophobicContact CZ-CG 3.63Å; F262-M300 HydrophobicContact CZ-SD 3.75Å; A296-M300 WeakPolarHBondContact O-CB 3.19Å; A296-M300 VanDerWaalsContact O-CG 3.29Å; A296-M300 WeakPolarHBondContact O-CG 3.39Å; A296-M300 PolarHBondContact O-N 2.84Å; Y297-M300 PolarHBondContact O-N 3.36Å; M300-K302 PolarHBondContact O-N 2.8Å; M300-V303 HydrophobicContact CE-CB 4.32Å; M300-V303 HydrophobicContact CE-CG1 4.22Å; M300-V303 WeakPolarHBondContact O-CB 3.29Å; M300-V303 WeakPolarHBondContact O-CG2 3.47Å; M300-V303 PolarHBondContact O-N 3.23Å; M300-V303 HydrophobicContact SD-CG2 4.49Å; M300-I305 HydrophobicContact CE-CD1 3.99Å; M300-I310 HydrophobicContact CE-CD1 4.12Å; M300-V312 HydrophobicContact CB-CG2 3.93Å
301D91.2Very high91.6Very high40 Ų4070.1 Ų70.121%0.21434%0.339CS..THydrogen-bonded Turntrans-60.2132.6176.8-172.743.7000111.1Y297 V303 H311 V312Y297-D301 PolarHBondContact O-N 3.03Å; D301-V303 PolarHBondContact O-N 2.99Å; D301-H311 IonicContact OD1-CE1 3.75Å; D301-H311 IonicContact OD1-CG 3.27Å; D301-H311 IonicContact OD1-ND1 3.47Å; D301-H311 PolarHBondContact OD1-ND1 3Å; D301-V312 PolarHBondContact OD1-N 3.36Å
302K89Confident91.8Very high137 Ų13767.3 Ų67.360%0.59632%0.316SS*.THydrogen-bonded Turntrans64.212.3-179.4-59.4164.5-172.8172.10116.1M300 R309 I310M300-K302 PolarHBondContact O-N 2.8Å; K302-R309 PolarHBondContact O-NH1 3.42Å; K302-I310 WeakPolarHBondContact CA-O 3.33Å; K302-I310 PolarHBondContact N-O 3.35Å; K302-I310 VanDerWaalsContact N-O 3.14Å
303V92.4Very high91.7Very high47 Ų4768 Ų6829%0.28532%0.32SS..  trans-68.5148.2173.3174.60000110.8K299 M300 D301 I305 R309 I310K299-V303 WeakPolarHBondContact O-CG2 3.5Å; M300-V303 HydrophobicContact CE-CB 4.32Å; M300-V303 HydrophobicContact CE-CG1 4.22Å; M300-V303 WeakPolarHBondContact O-CB 3.29Å; M300-V303 WeakPolarHBondContact O-CG2 3.47Å; M300-V303 PolarHBondContact O-N 3.23Å; M300-V303 HydrophobicContact SD-CG2 4.49Å; D301-V303 PolarHBondContact O-N 2.99Å; V303-I305 HydrophobicContact CG1-CG1 4.48Å; V303-R309 WeakPolarHBondContact O-CA 3.4Å; V303-I310 HydrophobicContact CB-CG1 4.49Å; V303-I310 VanDerWaalsContact O-CG1 3.32Å; V303-I310 WeakPolarHBondContact O-CG1 3.27Å; V303-I310 PolarHBondContact O-N 2.9Å
304V92.5Very high91.7Very high80 Ų8071.2 Ų71.249%0.48533%0.334SS..EExtended strand (participates in β ladder)trans-88.9121.7175.6-178.90000109.6R308 R309V304-R308 CarbonylContact C-O 3.48Å; V304-R308 VanDerWaalsContact CA-O 3.28Å; V304-R308 WeakPolarHBondContact CA-O 3.2Å; V304-R309 HydrophobicContact CG2-CG 3.72Å
305I90.9Very high91.4Very high11 Ų1166.8 Ų66.86%0.05631%0.314CS..EExtended strand (participates in β ladder)trans-125127.4171.7-56.9-178.3000107.1T250 L255 I258 M300 V303 D307 R308 I310T250-I305 HydrophobicContact CG2-CG2 4.22Å; L255-I305 HydrophobicContact CD2-CD1 4.09Å; I258-I305 HydrophobicContact CD1-CD1 3.9Å; I258-I305 HydrophobicContact CD1-CG1 4.28Å; I258-I305 HydrophobicContact CD1-CG2 3.89Å; I258-I305 HydrophobicContact CG2-CD1 4.27Å; M300-I305 HydrophobicContact CE-CD1 3.99Å; V303-I305 HydrophobicContact CG1-CG1 4.48Å; I305-D307 VanDerWaalsContact C-N 3.32Å; I305-D307 PolarHBondContact O-N 2.81Å; I305-R308 PolarHBondContact N-O 2.9Å; I305-R308 PolarHBondContact O-N 3.41Å; I305-R308 VanDerWaalsContact O-O 3.07Å; I305-I310 HydrophobicContact CB-CG2 4.08Å; I305-I310 HydrophobicContact CD1-CD1 3.61Å; I305-I310 HydrophobicContact CD1-CG1 4.17Å; I305-I310 HydrophobicContact CD1-CG2 4.06Å; I305-I310 HydrophobicContact CG1-CD1 4.37Å; I305-I310 HydrophobicContact CG1-CG1 4.43Å; I305-I310 HydrophobicContact CG1-CG2 4.16Å
306D89.9Confident90.6Very high70 Ų7070.6 Ų70.637%0.37433%0.329SS..THydrogen-bonded Turntrans47.950-179.3-55.9-33.7000113.2N247 T250 R308N247-D306 HydrophobicContact CB-CB 3.76Å; N247-D306 PolarHBondContact ND2-O 2.65Å; T250-D306 WeakPolarHBondContact CB-OD2 3.43Å; T250-D306 PolarHBondContact OG1-OD2 3.03Å; D306-R308 PolarHBondContact O-N 3.44Å; D306-R308 VanDerWaalsContact O-N 3.13Å
307D89.3Confident89.5Confident161 Ų16173.4 Ų73.486%0.86135%0.349SS*.THydrogen-bonded Turntrans61.815.4-178.1-56.5-44.6000115.6I305I305-D307 VanDerWaalsContact C-N 3.32Å; I305-D307 PolarHBondContact O-N 2.81Å
308R89.6Confident88.3Confident92 Ų9271.8 Ų71.835%0.34735%0.346SS..EExtended strand (participates in β ladder)trans-122.2139.2172.4-71.1-163.8-177.4-175.9-7.4112.6L246 N247 P248 V304 I305 D306 I310L246-R308 PolarHBondContact O-NH1 3.39Å; N247-R308 HydrophobicContact CB-CG 4.25Å; P248-R308 VanDerWaalsContact CD-NH1 3.33Å; V304-R308 CarbonylContact C-O 3.48Å; V304-R308 VanDerWaalsContact CA-O 3.28Å; V304-R308 WeakPolarHBondContact CA-O 3.2Å; I305-R308 PolarHBondContact N-O 2.9Å; I305-R308 PolarHBondContact O-N 3.41Å; I305-R308 VanDerWaalsContact O-O 3.07Å; D306-R308 PolarHBondContact O-N 3.44Å; D306-R308 VanDerWaalsContact O-N 3.13Å; R308-I310 PolarHBondContact O-N 3.02Å
309R92.8Very high87.1Confident171 Ų17167 Ų6765%0.64533%0.334SS*.EExtended strand (participates in β ladder)trans-78.5112.6171-71.2176.2175.4-94.75.5109.4K245 K302 V303 V304K245-R309 WeakPolarHBondContact CB-O 3.34Å; K302-R309 PolarHBondContact O-NH1 3.42Å; V303-R309 WeakPolarHBondContact O-CA 3.4Å; V304-R309 HydrophobicContact CG2-CG 3.72Å
310I94.3Very high86Confident2 Ų266.3 Ų66.31%0.0133%0.328CS..  trans-78.2159.9175.664.7155.2000110.3V243 C244 L246 F259 M300 K302 V303 I305 R308 V312V243-I310 HydrophobicContact CG1-CB 4.23Å; V243-I310 HydrophobicContact CG1-CD1 3.91Å; C244-I310 WeakPolarHBondContact O-CA 3.35Å; L246-I310 HydrophobicContact CD2-CG2 3.77Å; F259-I310 HydrophobicContact CE2-CD1 4.38Å; F259-I310 HydrophobicContact CZ-CD1 4.07Å; M300-I310 HydrophobicContact CE-CD1 4.12Å; K302-I310 WeakPolarHBondContact CA-O 3.33Å; K302-I310 PolarHBondContact N-O 3.35Å; K302-I310 VanDerWaalsContact N-O 3.14Å; V303-I310 HydrophobicContact CB-CG1 4.49Å; V303-I310 VanDerWaalsContact O-CG1 3.32Å; V303-I310 WeakPolarHBondContact O-CG1 3.27Å; V303-I310 PolarHBondContact O-N 2.9Å; I305-I310 HydrophobicContact CB-CG2 4.08Å; I305-I310 HydrophobicContact CD1-CD1 3.61Å; I305-I310 HydrophobicContact CD1-CG1 4.17Å; I305-I310 HydrophobicContact CD1-CG2 4.06Å; I305-I310 HydrophobicContact CG1-CD1 4.37Å; I305-I310 HydrophobicContact CG1-CG1 4.43Å; I305-I310 HydrophobicContact CG1-CG2 4.16Å; R308-I310 PolarHBondContact O-N 3.02Å; I310-V312 HydrophobicContact CD1-CG2 3.75Å; I310-V312 HydrophobicContact CG1-CG2 4.49Å
311H93.1Very high84.6Confident65 Ų6569.2 Ų69.230%0.30134%0.342SS..EExtended strand (participates in β ladder)trans-127.3132.9169.6175.755.9000108.7V243 C244 K245 D301V243-H311 CarbonylContact C-O 3.52Å; V243-H311 WeakPolarHBondContact CA-O 3.35Å; C244-H311 PolarHBondContact N-O 3.21Å; C244-H311 PolarHBondContact O-N 2.9Å; K245-H311 HydrophobicContact CD-CB 4.45Å; D301-H311 IonicContact OD1-CE1 3.75Å; D301-H311 IonicContact OD1-CG 3.27Å; D301-H311 IonicContact OD1-ND1 3.47Å; D301-H311 PolarHBondContact OD1-ND1 3Å
312V93.2Very high83.3Confident0 Ų069.4 Ų69.40%034%0.34CS..EExtended strand (participates in β ladder)trans-118134-174.9-174.50000108L241 F242 V243 F259 Y297 M300 D301 I310L241-V312 HydrophobicContact CB-CG1 4.17Å; L241-V312 HydrophobicContact CD1-CG1 3.85Å; L241-V312 HydrophobicContact CD2-CG1 4.25Å; L241-V312 HydrophobicContact CG-CG1 4.32Å; F242-V312 CarbonylContact O-C 3.55Å; F242-V312 WeakPolarHBondContact O-CA 3.21Å; V243-V312 HydrophobicContact CG1-CG2 4.31Å; V243-V312 HydrophobicContact CG2-CG1 4.34Å; V243-V312 HydrophobicContact CG2-CG2 4.23Å; F259-V312 HydrophobicContact CE1-CG2 4.49Å; F259-V312 HydrophobicContact CZ-CG2 4.14Å; Y297-V312 HydrophobicContact CD2-CG1 4.24Å; Y297-V312 WeakPolarHBondContact CD2-O 3.05Å; Y297-V312 WeakPolarHBondContact CE2-O 3.31Å; M300-V312 HydrophobicContact CB-CG2 3.93Å; D301-V312 PolarHBondContact OD1-N 3.36Å; I310-V312 HydrophobicContact CD1-CG2 3.75Å; I310-V312 HydrophobicContact CG1-CG2 4.49Å
313D91.7Very high82.3Confident50 Ų5068.7 Ų68.727%0.26734%0.338SS..EExtended strand (participates in β ladder)trans-143.4165.2177.1-159.32.5000110.5L241 F242L241-D313 CarbonylContact C-O 3.47Å; L241-D313 WeakPolarHBondContact CA-O 3.48Å; F242-D313 PolarHBondContact N-O 3.3Å; F242-D313 PolarHBondContact O-N 2.94Å
314F89.9Confident81.2Confident66 Ų6669.4 Ų69.429%0.28935%0.346SS..EExtended strand (participates in β ladder)trans-73.3141.8172.5-71.3-83000110.6L241 E294 Y297 Q316L241-F314 HydrophobicContact CD2-CD1 3.97Å; L241-F314 HydrophobicContact CD2-CE1 4.07Å; L241-F314 HydrophobicContact CD2-CG 4.45Å; E294-F314 HydrophobicContact CG-CE1 4.42Å; E294-F314 HydrophobicContact CG-CZ 3.97Å; Y297-F314 AromaticContact CD1-CE2 3.92Å; Y297-F314 HydrophobicContact CD1-CE2 3.92Å; Y297-F314 HydrophobicContact CD1-CZ 4.44Å; Y297-F314 HydrophobicContact CD2-CD2 4.43Å; Y297-F314 HydrophobicContact CD2-CE2 4.22Å; Y297-F314 HydrophobicContact CE1-CE2 4.29Å; Y297-F314 AromaticContact CG-CE2 3.88Å; Y297-F314 HydrophobicContact CG-CE2 3.88Å; Y297-F314 HydrophobicContact CG-CZ 4.28Å; F314-Q316 PolarHBondContact O-N 2.82Å; F314-Q316 VanDerWaalsContact O-N 3.17Å
315S85.1Confident80Confident8 Ų869.8 Ų69.86%0.05634%0.339CS..  trans-65.8117.5179.9177.60000110.9P236 V240 S317P236-S315 WeakPolarHBondContact CB-O 3.48Å; V240-S315 VanDerWaalsContact O-CB 3.23Å; V240-S315 WeakPolarHBondContact O-CB 3.4Å; V240-S315 PolarHBondContact O-N 3.1Å; S315-S317 VanDerWaalsContact C-N 3.31Å; S315-S317 PolarHBondContact OG-N 2.9Å
316Q77.1Confident79.1Confident153 Ų15376.5 Ų76.572%0.71536%0.363SS*.  trans-87.2-4.4172.9-58.5179.114.300112.6F314F314-Q316 PolarHBondContact O-N 2.82Å; F314-Q316 VanDerWaalsContact O-N 3.17Å
317S70.1Confident78.3Confident60 Ų6080.2 Ų80.242%0.4238%0.376SS..  trans-88.4126-174.4-70.50000112.2S315 A319S315-S317 VanDerWaalsContact C-N 3.31Å; S315-S317 PolarHBondContact OG-N 2.9Å; S317-A319 PolarHBondContact O-N 3.04Å
318V65.9Low77.4Confident27 Ų2776.8 Ų76.816%0.16436%0.358CS..  trans-88.323.2167.5-71.80000112.7V234 P236 R320 E321 W322V234-V318 HydrophobicContact CG1-CB 4.49Å; V234-V318 HydrophobicContact CG1-CG1 3.86Å; P236-V318 HydrophobicContact CG-CG1 4.37Å; V318-R320 VanDerWaalsContact C-N 3.3Å; V318-R320 PolarHBondContact O-N 3.3Å; V318-E321 WeakPolarHBondContact CA-OE2 3.49Å; V318-E321 PolarHBondContact O-N 2.77Å; V318-W322 WeakPolarHBondContact O-CB 3.28Å; V318-W322 PolarHBondContact O-N 2.95Å
319A67.8Low76.3Confident52 Ų5278.3 Ų78.343%0.4337%0.367SS..Hα-helixtrans-65.1-32.8-168.600000112.8S317 W322 Q323S317-A319 PolarHBondContact O-N 3.04Å; A319-W322 WeakPolarHBondContact O-CB 3.45Å; A319-Q323 WeakPolarHBondContact O-CG 3.38Å; A319-Q323 PolarHBondContact O-N 2.82Å; A319-Q323 VanDerWaalsContact O-N 3.08Å
320R67.9Low75Confident101 Ų10176 Ų7638%0.38137%0.367SS..Hα-helixtrans-75.1-41.7177.6-73.8-174.4169.8-169.50.5111.1S267 E286 V318 W322 Q323 S324S267-R320 PolarHBondContact OG-NH2 3.02Å; E286-R320 IonicContact OE2-CZ 2.75Å; E286-R320 IonicContact OE2-NH1 3.65Å; E286-R320 PolarHBondContact OE2-NH1 3.46Å; V318-R320 VanDerWaalsContact C-N 3.3Å; V318-R320 PolarHBondContact O-N 3.3Å; R320-W322 VanDerWaalsContact C-N 3.25Å; R320-W322 PolarHBondContact O-N 2.95Å; R320-Q323 PolarHBondContact O-N 2.92Å; R320-Q323 VanDerWaalsContact O-N 3.15Å; R320-S324 PolarHBondContact O-N 3.45Å
321E63.1Low73.6Confident60 Ų6078.8 Ų78.828%0.2839%0.391SS..Hα-helixtrans-58.8-40.5172.1-66.377.5-168.800110.7V234 P237 V318 S324 Y325V234-E321 HydrophobicContact CG1-CB 4.49Å; V234-E321 HydrophobicContact CG1-CG 4.36Å; P237-E321 WeakPolarHBondContact CD-OE1 3.26Å; V318-E321 WeakPolarHBondContact CA-OE2 3.49Å; V318-E321 PolarHBondContact O-N 2.77Å; E321-S324 PolarHBondContact O-N 3.2Å; E321-Y325 WeakPolarHBondContact O-CB 3.49Å; E321-Y325 PolarHBondContact O-N 2.83Å
322W64.6Low72Confident45 Ų4586.5 Ų86.517%0.1742%0.417CS..Hα-helixtrans-63.6-39.6174.7-101104.8000114.2G227 D228 V318 A319 R320 S324 Y325 R326G227-W322 WeakPolarHBondContact O-CH2 3.48Å; D228-W322 WeakPolarHBondContact O-CZ2 3.36Å; D228-W322 PolarHBondContact O-NE1 2.93Å; V318-W322 WeakPolarHBondContact O-CB 3.28Å; V318-W322 PolarHBondContact O-N 2.95Å; A319-W322 WeakPolarHBondContact O-CB 3.45Å; R320-W322 VanDerWaalsContact C-N 3.25Å; R320-W322 PolarHBondContact O-N 2.95Å; W322-S324 VanDerWaalsContact C-N 3.33Å; W322-Y325 HydrophobicContact CE3-CD1 4.35Å; W322-R326 HydrophobicContact CE3-CG 4.2Å; W322-R326 HydrophobicContact CZ3-CG 4.45Å; W322-R326 WeakPolarHBondContact O-CB 3.34Å; W322-R326 WeakPolarHBondContact O-CG 3.48Å; W322-R326 PolarHBondContact O-N 3.35Å
323Q67.7Low70.4Confident121 Ų12192 Ų9257%0.56545%0.451SS*.Hα-helixtrans-65.8-39.9174.9-74.3177.12100110.9A319 R320 K327A319-Q323 WeakPolarHBondContact O-CG 3.38Å; A319-Q323 PolarHBondContact O-N 2.82Å; A319-Q323 VanDerWaalsContact O-N 3.08Å; R320-Q323 PolarHBondContact O-N 2.92Å; R320-Q323 VanDerWaalsContact O-N 3.15Å; Q323-K327 WeakPolarHBondContact O-CB 3.48Å; Q323-K327 WeakPolarHBondContact O-CG 3.35Å; Q323-K327 PolarHBondContact O-N 2.69Å
324S68.4Low68.3Low63 Ų6396.9 Ų96.944%0.44147%0.472SS..Hα-helixtrans-63.9-51.1173.7-160.20000111.1R320 E321 W322 R326 K327 D328R320-S324 PolarHBondContact O-N 3.45Å; E321-S324 PolarHBondContact O-N 3.2Å; W322-S324 VanDerWaalsContact C-N 3.33Å; S324-R326 VanDerWaalsContact C-N 3.32Å; S324-R326 PolarHBondContact O-N 3.45Å; S324-K327 WeakPolarHBondContact O-CB 3.48Å; S324-K327 PolarHBondContact O-N 3.25Å; S324-D328 PolarHBondContact O-N 3.39Å
325Y68.5Low65.9Low88 Ų8899.4 Ų99.435%0.34550%0.495SS..Hα-helixtrans-57.2-42.9177.8177.2-97.5000112.2P230 E321 W322 D328 K329P230-Y325 HydrophobicContact CB-CD1 3.99Å; P230-Y325 HydrophobicContact CB-CD2 3.45Å; P230-Y325 VanDerWaalsContact CB-CD2 3.45Å; P230-Y325 HydrophobicContact CB-CE1 4.25Å; P230-Y325 HydrophobicContact CB-CE2 3.72Å; P230-Y325 HydrophobicContact CB-CG 3.59Å; E321-Y325 WeakPolarHBondContact O-CB 3.49Å; E321-Y325 PolarHBondContact O-N 2.83Å; W322-Y325 HydrophobicContact CE3-CD1 4.35Å; Y325-D328 PolarHBondContact O-N 2.67Å; Y325-K329 HydrophobicContact CE1-CD 3.95Å; Y325-K329 VanDerWaalsContact O-CB 3.23Å; Y325-K329 WeakPolarHBondContact O-CB 3.37Å; Y325-K329 PolarHBondContact O-N 2.89Å
326R72.2Confident63.7Low151 Ų151108.4 Ų108.457%0.5754%0.536SS*.Hα-helixtrans-63.9-44.5174.3-82-176.7176.71543.5111.7W322 S324 D328 K329 L330W322-R326 HydrophobicContact CE3-CG 4.2Å; W322-R326 HydrophobicContact CZ3-CG 4.45Å; W322-R326 WeakPolarHBondContact O-CB 3.34Å; W322-R326 WeakPolarHBondContact O-CG 3.48Å; W322-R326 PolarHBondContact O-N 3.35Å; S324-R326 VanDerWaalsContact C-N 3.32Å; S324-R326 PolarHBondContact O-N 3.45Å; R326-D328 VanDerWaalsContact C-N 3.34Å; R326-D328 PolarHBondContact O-N 3.41Å; R326-K329 PolarHBondContact O-N 2.73Å; R326-L330 WeakPolarHBondContact O-CB 3.47Å; R326-L330 WeakPolarHBondContact O-CD1 3.4Å; R326-L330 PolarHBondContact O-N 3.02Å
327K72.9Confident61.8Low148 Ų148106.6 Ų106.664%0.64354%0.54SS*.Hα-helixtrans-59.4-44.8175.7-79176.6179.71770111.4Q323 S324 L330 A331Q323-K327 WeakPolarHBondContact O-CB 3.48Å; Q323-K327 WeakPolarHBondContact O-CG 3.35Å; Q323-K327 PolarHBondContact O-N 2.69Å; S324-K327 WeakPolarHBondContact O-CB 3.48Å; S324-K327 PolarHBondContact O-N 3.25Å; K327-L330 PolarHBondContact O-N 3.33Å; K327-A331 WeakPolarHBondContact O-CB 3.28Å; K327-A331 PolarHBondContact O-N 3.32Å
328D69Low60.2Low90 Ų90112.8 Ų112.848%0.48156%0.56SS.*Hα-helixtrans-67.4-40.9179.3-68.5-26.2000112.3S324 Y325 R326 L330 A331 R332S324-D328 PolarHBondContact O-N 3.39Å; Y325-D328 PolarHBondContact O-N 2.67Å; R326-D328 VanDerWaalsContact C-N 3.34Å; R326-D328 PolarHBondContact O-N 3.41Å; D328-L330 VanDerWaalsContact C-N 3.35Å; D328-A331 PolarHBondContact O-N 3.43Å; D328-R332 WeakPolarHBondContact O-CG 3.12Å; D328-R332 PolarHBondContact O-N 2.8Å
329K68.1Low58.6Low124 Ų124116.5 Ų116.554%0.53959%0.587SS.*Hα-helixtrans-63.8-39.7174.5-168.1173.6-176.31730111.4Y325 R326 V333Y325-K329 HydrophobicContact CE1-CD 3.95Å; Y325-K329 VanDerWaalsContact O-CB 3.23Å; Y325-K329 WeakPolarHBondContact O-CB 3.37Å; Y325-K329 PolarHBondContact O-N 2.89Å; R326-K329 PolarHBondContact O-N 2.73Å; K329-V333 VanDerWaalsContact O-CG2 3.28Å; K329-V333 WeakPolarHBondContact O-CG2 3.4Å
330L64.9Low57.3Low121 Ų121122.3 Ų122.363%0.63461%0.605SS**Hα-helixtrans-69.4-35.6173.1-91.4112.8000112.6R326 K327 D328 V333R326-L330 WeakPolarHBondContact O-CB 3.47Å; R326-L330 WeakPolarHBondContact O-CD1 3.4Å; R326-L330 PolarHBondContact O-N 3.02Å; K327-L330 PolarHBondContact O-N 3.33Å; D328-L330 VanDerWaalsContact C-N 3.35Å; L330-V333 PolarHBondContact O-N 2.69Å
331A64Low55.7Low62 Ų62122.4 Ų122.451%0.51262%0.622SS.*Hα-helixtrans-68.4-38.3177.900000112.3K327 D328 V333 Q334K327-A331 WeakPolarHBondContact O-CB 3.28Å; K327-A331 PolarHBondContact O-N 3.32Å; D328-A331 PolarHBondContact O-N 3.43Å; A331-V333 PolarHBondContact O-N 3.01Å; A331-Q334 PolarHBondContact O-N 2.62Å
332R60.8Low54.3Low227 Ų227129 Ų12986%0.85765%0.649SS**THydrogen-bonded Turntrans-68-17.6175.7-74.5-178.5179.2-178.71.3114.1D328D328-R332 WeakPolarHBondContact O-CG 3.12Å; D328-R332 PolarHBondContact O-N 2.8Å
333V58.7Low52.8Low116 Ų116135.4 Ų135.470%0.70368%0.681SS**THydrogen-bonded Turntrans-91.6-9.6-179.5175.30000112.2K329 L330 A331K329-V333 VanDerWaalsContact O-CG2 3.28Å; K329-V333 WeakPolarHBondContact O-CG2 3.4Å; L330-V333 PolarHBondContact O-N 2.69Å; A331-V333 PolarHBondContact O-N 3.01Å
334Q47.2Very low51.2Low152 Ų152134.4 Ų134.471%0.7169%0.687SS**SBendtrans-85.3121.8172.6-73.7-170.25400111.3A331A331-Q334 PolarHBondContact O-N 2.62Å
335P40.9Very low49.8Very low119 Ų119143 Ų14377%0.77371%0.71SS**  trans-70.4136.1175.728.4-30.3000109.8S337P335-S337 PolarHBondContact O-N 2.81Å
336Q37.4Very low48.3Very low197 Ų197145.9 Ų145.992%0.92173%0.731SS**  trans-55.495.6174.5-67.8175.4-14.100110.9F338Q336-F338 PolarHBondContact O-N 3.1Å
337S39Very low46.9Very low114 Ų114146.8 Ų146.880%0.79775%0.746SS**  trans-88.8100.7164.660.80000109.1P335P335-S337 PolarHBondContact O-N 2.81Å
338F36.4Very low45.1Very low190 Ų190148.8 Ų148.883%0.83375%0.754SS**  trans2.7122.1154-118.4-108.4000118.1Q336Q336-F338 PolarHBondContact O-N 3.1Å
339S32.3Very low43.5Very low106 Ų106153.1 Ų153.174%0.74177%0.772SS**  trans-71.6129.3161.853.50000111.4
340E38.6Very low41.9Very low173 Ų173151.5 Ų151.581%0.80878%0.776SS**  trans-158.3104.8147.8-112.9170-171.900111.4
341S34.4Very low40.6Very low104 Ų104150.9 Ų150.973%0.72778%0.781SS**  trans29.2119.414344.60000122.9
342K34Very low39.1Very low197 Ų197156.1 Ų156.186%0.85780%0.799SS**  40.4115.6126-67.3179.8175.7177.50119.2
343E34.1Very low38.3Very low181 Ų181150.5 Ų150.585%0.84679%0.792SS**  174.3118.2109.7-97.9-175.4157.300112.8
344S33.7Very low37Very low99 Ų99155.8 Ų155.869%0.69280%0.799SS**  trans32.4117.9131.1-34.40000120.3
345R38Very low36.5Very low244 Ų244153.7 Ų153.792%0.92180%0.801SS**  172.7135.4111.3-91165.9-167.5-175.26.2112.8
346D37.1Very low36.6Very low148 Ų148153.4 Ų153.479%0.79180%0.799SS**  trans-53.1154171.6-55.8-81.5000114.2
347I42.8Very low36.6Very low170 Ų170152.3 Ų152.387%0.87279%0.794SS**  178.4137.1111.5-84.1153.1000110.3
348K36.3Very low36.6Very low190 Ų190157.8 Ų157.883%0.82680%0.797SS**  trans-63.6172.6179.6-80.5173.4170.2171.90114.7
349E35Very low36.8Very low182 Ų182155.7 Ų155.785%0.8580%0.795SS**  trans99.4142.2155.4-66.1-173.4156.400115.2
350S33.9Very low37.3Very low90 Ų90155.4 Ų155.463%0.62979%0.793SS**  cis-179.4169.5-22.757.70000104.9
351C37.3Very low37.6Very low108 Ų108158.2 Ų158.273%0.7380%0.796SS**  trans83.496.2166.3-53.40000116.4
352L34.2Very low38Very low172 Ų172164.2 Ų164.290%0.90180%0.803SS**  87.4152.769.2-73.5-176.8000115.1
353P42.4Very low38.6Very low108 Ų108161.1 Ų161.170%0.70180%0.796SS**  trans-120.1-178.6-145.542.2-29.4000116.1
354R32.9Very low39.4Very low228 Ų228160.6 Ų160.686%0.8679%0.793SS**  trans120.8118.7155.4-78.6-179.7163.9-179.7-3.7117.6
355S35.7Very low40Very low107 Ų107160.3 Ų160.375%0.74879%0.789SS**  52.6174.4128.7-39.60000121.6
356P44.1Very low40.2Very low113 Ų113156.6 Ų156.673%0.73478%0.782SS**  cis-133-179.9-43.632-11000114.4
357E36.3Very low40.4Very low174 Ų174157.7 Ų157.781%0.81378%0.782SS**  trans38.6126.5151-69.3-175.9163.500123.2
358R39.7Very low40.2Very low229 Ų229153 Ų15386%0.86476%0.764SS**  168.3125.5113.5-96.9178.8174.5-169-0.6115.1
359N40.1Very low40.6Very low146 Ų146151.8 Ų151.878%0.78176%0.761SS**  trans35.1128.7132.3-83-16.9000121.5
360S43.4Very low40.7Very low100 Ų100147.3 Ų147.370%0.69975%0.75SS**  167.9131.785.448.80000115.9
361R44.6Very low41.1Very low232 Ų232151.7 Ų151.788%0.87576%0.76SS**  trans67.2121.9133.6-66175.8177.6-179.2-1.1122.7
362R43Very low41.2Very low230 Ų230155.6 Ų155.687%0.86877%0.768SS**  177.5116.1103.6-95.5173.3175.8176.5-0.7110
363N45.8Very low41.5Very low133 Ų133153.7 Ų153.771%0.71176%0.758SS**  69.6135.799-720.1000113.8
364H50.9Low41.4Very low169 Ų169157.2 Ų157.278%0.78276%0.762SS**  cis-170.5-179.86.2-122.8-17.4000108.7
365P47.2Very low41.6Very low93 Ų93157.4 Ų157.460%0.60476%0.763SS**  trans-136.1-169.2-136.340.8-17.2000116.6
366Q42.3Very low41.8Very low167 Ų167162.7 Ų162.778%0.7877%0.773SS**  trans71.6120.4155.5-62.8-177.510.900120.2
367H41Very low41.6Very low170 Ų170167 Ų16779%0.78778%0.78SS**  -173156.994.7-122.3-79.8000113.6
368S38.9Very low41.5Very low71 Ų71169 Ų16950%0.49778%0.781SS.*  trans-66.5153.7-174.345.50000117.1
369H43.6Very low41.2Very low166 Ų166163.9 Ų163.977%0.76978%0.781SS**  171.7118.3106.8-93.4-70.1000114.3
370S38.4Very low41.1Very low88 Ų88161.8 Ų161.862%0.61578%0.775SS**  trans34.9125137.552.70000123.8
371H42Very low40.6Very low182 Ų182163.8 Ų163.884%0.84378%0.783SS**  trans59.4115.3135.5-73-82.9000119.7
372E39.2Very low40.1Very low190 Ų190163.2 Ų163.289%0.88878%0.781SS**  -167.7148.998.6-161.2157.8173.800113.2
373N39.6Very low39.7Very low131 Ų131159.9 Ų159.970%0.70178%0.775SS**  trans-59.1140.3-175.1-81-48.7000116.5
374K41Very low39Very low182 Ų182164.7 Ų164.779%0.79178%0.783SS**  157.6133.2100.2-108150.1-174.9177.60112.4
375R35.9Very low38.2Very low233 Ų233162.2 Ų162.288%0.87979%0.785SS**  trans72.2100.6147.7-70.9175.1157.9-178.7-6.4118.4
376K41.9Very low37.7Very low218 Ų218163.2 Ų163.295%0.94879%0.791SS**  -160.8139.4122.1-103.8166.3-173.1-177.80110.1
377K38.7Very low37.2Very low203 Ų203160 Ų16088%0.88379%0.788SS**  trans-81.9136.5-160.9-75175172.7178.90112.8
378Y33.5Very low36.9Very low215 Ų215157.8 Ų157.884%0.84379%0.786SS**  trans3.5127.7152.4-87.2-99.7000120P380Y378-P380 HydrophobicContact CD1-CG 4.26Å
379S35.3Very low36.7Very low123 Ų123162 Ų16286%0.8680%0.802SS**  trans-134.2114.8148.8-45.90000108.1
380P36.6Very low36.1Very low101 Ų101158 Ų15866%0.65681%0.805SS**  trans-121.1131.3165.234.7-21.6000112.4Y378 R382Y378-P380 HydrophobicContact CD1-CG 4.26Å; P380-R382 PolarHBondContact O-N 3.17Å
381V34.1Very low36.1Very low142 Ų142161.8 Ų161.886%0.86181%0.813SS**  trans-39124.3152.7174.20000110.9
382R32.9Very low35.9Very low220 Ų220161 Ų16183%0.8381%0.81SS**  trans-161.7124.4149.9-74.8-153.5174.9161.2-1.2113.3P380P380-R382 PolarHBondContact O-N 3.17Å
383H34Very low35.9Very low161 Ų161162 Ų16275%0.74581%0.807SS**  trans44.7123.4131.4-58-72000122.8
384R31.2Very low35.7Very low233 Ų233161.8 Ų161.888%0.87981%0.806SS**  trans32.3114.5130.3-77.3-178.4173.5177.1-2.7118.4
385S35.7Very low35.5Very low118 Ų118161 Ų16183%0.82581%0.809SS**  trans15.8141.2149.3-38.30000119.2
386P36Very low35.5Very low114 Ų114155.4 Ų155.474%0.7480%0.801SS**  -157.7159.477.138.4-17.1000118.9
387S31.6Very low35.2Very low100 Ų100152.1 Ų152.170%0.69979%0.792SS**  trans63.5148.9140.2640000123.6
388V34.2Very low35.2Very low123 Ų123147.1 Ų147.175%0.74578%0.783SS**  trans80.3112.2161.6-144.90000113.5
389L34.4Very low35.2Very low160 Ų160144 Ų14484%0.83878%0.781SS**  -160119.963.6-75.5152000109.1
390G32.5Very low35.5Very low81 Ų81147 Ų14784%0.83578%0.781SS**  trans-107.2113.4161.200000106.4
391E38.6Very low35.5Very low168 Ų168147.6 Ų147.679%0.78579%0.788SS**  trans-72.7129.6171.9-72.2-176.5156.700109
392E36.3Very low35.8Very low166 Ų166148.5 Ų148.578%0.77679%0.787SS**  trans-79.5115-176.3-166.2168.3-147.900108.1
393Y39.7Very low36Very low210 Ų210143 Ų14382%0.82478%0.783SS**  trans-93.591.6165.1-71.9-83.1000108L395Y393-L395 PolarHBondContact O-N 2.96Å
394D36.2Very low36.3Very low127 Ų127140.9 Ų140.968%0.67979%0.786SS**  trans-67107.2165-87.4-31.7000109.3V396D394-V396 VanDerWaalsContact C-N 3.35Å; D394-V396 HydrophobicContact CB-CG2 4.3Å; D394-V396 PolarHBondContact O-N 3.18Å; D394-V396 VanDerWaalsContact O-N 3.11Å
395L35.8Very low36.5Very low165 Ų165134.6 Ų134.686%0.86478%0.778SS**  trans-74.890.5163-98.4160.4000108.3Y393 I397Y393-L395 PolarHBondContact O-N 2.96Å; L395-I397 PolarHBondContact O-N 3.38Å; L395-I397 VanDerWaalsContact O-N 3.17Å
396V36.4Very low36.6Very low116 Ų116136.7 Ų136.770%0.70378%0.779SS**  trans-75.698.8171.5-166.40000108.3D394 S398D394-V396 VanDerWaalsContact C-N 3.35Å; D394-V396 HydrophobicContact CB-CG2 4.3Å; D394-V396 PolarHBondContact O-N 3.18Å; D394-V396 VanDerWaalsContact O-N 3.11Å; V396-S398 PolarHBondContact O-N 3.47Å
397I35.1Very low36.4Very low149 Ų149136 Ų13676%0.76478%0.776SS**  trans-81.597.8161.5-61.2175.2000106.3L395L395-I397 PolarHBondContact O-N 3.38Å; L395-I397 VanDerWaalsContact O-N 3.17Å
398S38.2Very low36.9Very low98 Ų98137 Ų13769%0.68578%0.778SS**  trans-9595.6172.6490000110V396V396-S398 PolarHBondContact O-N 3.47Å
399D35.4Very low37Very low150 Ų150138.1 Ų138.180%0.80278%0.78SS**  trans-81.8103.3155.1-90-26.2000107.6
400E41.4Very low37.3Very low186 Ų186135.2 Ų135.287%0.86977%0.773SS**  trans-129.594.1161.8-73.3-152153.400110
401S36.7Very low37.7Very low113 Ų113140.6 Ų140.679%0.7978%0.777SS**  trans-78.3110.3149.548.70000108.1
402D40.3Very low37.7Very low160 Ų160136.1 Ų136.186%0.85678%0.776SS**  trans-153.2124.5149.5-108.8-21.7000113.2
403S36.9Very low38Very low106 Ų106137.8 Ų137.874%0.74178%0.781SS**  trans-73.313217249.80000111.1
404S39.8Very low38.2Very low116 Ų116133.4 Ų133.481%0.81178%0.781SS**  trans-172.4133.713444.60000112.6
405S35.4Very low38.4Very low100 Ų100135.8 Ų135.870%0.69979%0.785SS**  trans-45.9145.7164.950.20000113.8
406L37Very low38.6Very low163 Ų163139.7 Ų139.785%0.85379%0.788SS**  176.3134.5108.3-87.7166.4000111.7
407S33.5Very low38.8Very low98 Ų98139 Ų13969%0.68579%0.785SS**  trans-60.3152.3170.750.30000114.2
408V40.5Very low39.1Very low122 Ų122138 Ų13874%0.73978%0.781SS**  159.5123.6115.6164.90000110.9
409N37.1Very low39.2Very low146 Ų146140.9 Ų140.978%0.78178%0.783SS**  trans33.5133.8149.6-66.4-16.6000121
410S40.9Very low39.4Very low100 Ų100144.2 Ų144.270%0.69978%0.784SS**  175.6135.185.652.10000114.2
411Q41.3Very low39.3Very low193 Ų193141.5 Ų141.590%0.90278%0.783SS**  trans60123.3134.9-66.7-175.7-27.600121.5
412G37Very low39.7Very low75 Ų75142.8 Ų142.877%0.77378%0.781SS**  trans168.260.7148.600000118.5
413K43.1Very low39.6Very low201 Ų201144.9 Ų144.987%0.87478%0.783SS**  trans28.7123.8139.5-63.9174.8176.1173.30118.6
414S44.2Very low40Very low118 Ų118144.8 Ų144.883%0.82578%0.782SS**  168.816479.261.70000109.7
415K39.7Very low40Very low176 Ų176150 Ų15077%0.76578%0.784SS**  cis169102.3-24.6-177.9-173.5-171.6-176.30106.8
416W39.8Very low40.4Very low247 Ų247152.1 Ų152.194%0.93679%0.788SS**  trans-155.689.7159-80.881.8000106.6
417T42.1Very low40.8Very low103 Ų103151.2 Ų151.263%0.63278%0.779SS**  50.1137.194.664.10000114.9
418D39.8Very low41.3Very low127 Ų127153.4 Ų153.468%0.67978%0.778SS**  cis-176.1155.5-25.2-135.7-34.5000105.6
419H42.3Very low41.4Very low158 Ų158156 Ų15673%0.73178%0.779SS**  trans76.6106.5155-53.1-22.9000122.2
420R38.6Very low41.5Very low220 Ų220158.4 Ų158.483%0.8378%0.783SS**  157.1127.3104.7-92.6-174.2172.1-178.2-2.2112.3
421P40.3Very low41.6Very low130 Ų130161 Ų16184%0.84478%0.784SS**  trans-97.5119.3156.833.1-22.1000109.4
422N43.1Very low41.7Very low140 Ų140160 Ų16075%0.74978%0.776SS**  trans-100.7111178.7-127.16.7000111.5
423K39.9Very low41.9Very low203 Ų203165 Ų16588%0.88378%0.779SS**  trans-82.5124.7160-93.3176.5172.61710109.2
424S44.6Very low41.7Very low105 Ų105167 Ų16773%0.73478%0.781SS**  trans-165.9110.9147.248.70000109.2
425R40.1Very low41.6Very low224 Ų224171.3 Ų171.385%0.84579%0.785SS**  63103.284.6-115.3-179171.8169.4-2.9114.5
426N43.2Very low41.8Very low146 Ų146168.7 Ų168.778%0.78179%0.789SS**  trans-168.2106.9137.5-92.6-20.8000108.2
427H44.7Very low42Very low143 Ų143166.4 Ų166.466%0.66279%0.786SS**  58.2115.893.9-72.5-47.7000111.6
428H45.2Very low42.3Very low145 Ų145170.4 Ų170.467%0.67180%0.797SS**  -174.914463.3-125.817.8000113.5
429K42.4Very low42.7Very low176 Ų176172.8 Ų172.877%0.76580%0.801SS**  trans72.797.5143.2-73.4175.2178.2166.60122.1
430K38.4Very low43Very low197 Ų197172.9 Ų172.986%0.85780%0.799SS**  trans-46.2144.4137.2-73.3175171.1177.10112
431H44.7Very low43.4Very low155 Ų155169.4 Ų169.472%0.71879%0.792SS**  -174.4122.6120.5-116.7-110.1000114.8
432K43.1Very low44.1Very low172 Ų172172.2 Ų172.275%0.74879%0.794SS**  trans54.4122.9133.8-70.4-170.1-175.6176.70122.6
433E39.7Very low44.5Very low179 Ų179169.6 Ų169.684%0.83679%0.786SS**  trans-26.5141.7140.6-60.2170122.200115.5
434R40.7Very low45.1Very low243 Ų243170.8 Ų170.892%0.91779%0.785SS**  178.3139.5114.9-98172.8163.2-170.1-6.5113.2
435K40.4Very low45.5Very low208 Ų208178.2 Ų178.290%0.90481%0.808SS**  trans-47.2142.3166.6-63.4170.2174173.30112.9
436S44.7Very low45.8Very low122 Ų122175.9 Ų175.985%0.85381%0.806SS**  trans-167.5138.6131.655.70000112.7
437K44Very low45.9Very low199 Ų199177.5 Ų177.587%0.86581%0.807SS**  trans-82.5137.8170.8-66.4171.3172.11770109.2
438H47.9Very low46Very low186 Ų186179.4 Ų179.486%0.86182%0.815SS**  trans-159.6104.8146.5-107.440.6000107
439K48.9Very low46Very low178 Ų178181.4 Ų181.477%0.77482%0.824SS**  57.6117.279.8-118.1-174.1-175.6174.50113.7
440K47.6Very low46.3Very low159 Ų159181.8 Ų181.869%0.69183%0.827SS**  trans113.8117.5134.1-75.8-174.7162.4-174.40118.8
441H47.4Very low46.8Very low147 Ų147180.7 Ų180.768%0.68183%0.826SS**  trans60.9117.4133.8-60.5-63.9000119.1
442H54.9Low46.9Very low190 Ų190182.6 Ų182.688%0.8883%0.833SS**  -159.3142.693.1-102.1-53.2000112.4
443S52.4Low47.2Very low84 Ų84183.4 Ų183.459%0.58784%0.84SS**  trans-99.7163.8179.166.80000111.1
444R51.2Low47.9Very low229 Ų229183.8 Ų183.886%0.86484%0.84SS**  trans75.3101154.6-64.3173.2170.8-170.6-4.3115.9
445H54.3Low48.5Very low260 Ų260178.4 Ų178.4100%1.20483%0.833SS**  -159086-120.8-63.7000111.1

Retrieved 445 of 445 residues in 77.5 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).