A0A3Q0KCR5_SCHMA Loading...

C2H2-type domain-containing protein

AlphaFold DB , UniProt , Accession A0A3Q0KCR5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 541 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M83.2Confident89.9Confident4 Ų442.7 Ų42.72%0.0223%0.228CC..  01340-178.7-177.87200109.8I43 A45 P47 L50 W59 N62 E98 L99M1-I43 CarbonylContact C-O 3.55Å; M1-I43 WeakPolarHBondContact CA-O 3.4Å; M1-I43 HydrophobicContact CG-CB 4.39Å; M1-I43 WeakPolarHBondContact CG-O 3.2Å; M1-A45 HydrophobicContact CG-CB 4.19Å; M1-A45 HydrophobicContact SD-CB 3.67Å; M1-P47 HydrophobicContact CE-CG 4.13Å; M1-L50 HydrophobicContact SD-CD1 4.49Å; M1-W59 HydrophobicContact CE-CB 3.77Å; M1-W59 HydrophobicContact CE-CD2 4.12Å; M1-W59 HydrophobicContact CE-CE3 3.66Å; M1-W59 HydrophobicContact CE-CG 4.2Å; M1-W59 HydrophobicContact SD-CB 3.53Å; M1-W59 VanDerWaalsContact SD-CB 3.53Å; M1-N62 PolarHBondContact N-O 2.89Å; M1-E98 PolarHBondContact N-OE1 3.16Å; M1-L99 HydrophobicContact CE-CD1 3.58Å; M1-L99 PolarHBondContact O-N 2.68Å
2I86.5Confident89.8Confident17 Ų1740.1 Ų40.19%0.08722%0.215CC..EExtended strand (participates in β ladder)trans-90.4139.5177.2-77.5160000111.3T42 I43 Y44 A45 G96 E97 E98I2-T42 HydrophobicContact CB-CG2 4.23Å; I2-T42 HydrophobicContact CD1-CG2 3.54Å; I2-T42 HydrophobicContact CG1-CG2 3.55Å; I2-I43 PolarHBondContact N-O 2.9Å; I2-Y44 HydrophobicContact CB-CD1 4.03Å; I2-Y44 HydrophobicContact CB-CE1 4.16Å; I2-Y44 HydrophobicContact CB-CG 4.31Å; I2-Y44 HydrophobicContact CD1-CE1 4.02Å; I2-Y44 HydrophobicContact CD1-CE2 4.07Å; I2-Y44 HydrophobicContact CG2-CD1 3.46Å; I2-Y44 VanDerWaalsContact CG2-CD1 3.46Å; I2-Y44 HydrophobicContact CG2-CE1 3.53Å; I2-Y44 HydrophobicContact CG2-CG 4.21Å; I2-Y44 WeakPolarHBondContact O-CA 2.96Å; I2-A45 PolarHBondContact O-N 2.93Å; I2-G96 WeakPolarHBondContact CG2-O 3.46Å; I2-E97 WeakPolarHBondContact CA-O 3.49Å; I2-E98 HydrophobicContact CG1-CB 3.97Å
3T88.8Confident89.7Confident0 Ų037.5 Ų37.50%020%0.201CC..EExtended strand (participates in β ladder)trans-83.1134.5172.7-1730000112N5 A45 P47 I93 E94 G96 E97 L99T3-N5 WeakPolarHBondContact CG2-O 3.47Å; T3-N5 PolarHBondContact OG1-N 2.78Å; T3-N5 PolarHBondContact OG1-O 3.06Å; T3-A45 CarbonylContact C-O 3.55Å; T3-A45 WeakPolarHBondContact CA-O 3.47Å; T3-P47 WeakPolarHBondContact OG1-CD 3.38Å; T3-I93 HydrophobicContact CG2-CG2 3.98Å; T3-E94 VanDerWaalsContact CG2-O 3.26Å; T3-E94 WeakPolarHBondContact CG2-O 3.37Å; T3-G96 PolarHBondContact O-N 3.05Å; T3-E97 PolarHBondContact N-O 3.24Å; T3-L99 HydrophobicContact CG2-CD2 4.28Å
4T88.1Confident89Confident58 Ų5836.4 Ų36.436%0.35620%0.203SC..SBendtrans-85.9-9.8171.463.30000113.2A45 V95T4-A45 PolarHBondContact N-O 2.9Å; T4-A45 PolarHBondContact OG1-O 3.27Å; T4-V95 WeakPolarHBondContact O-CG1 3.32Å
5N88.4Confident88.5Confident55 Ų5535.8 Ų35.829%0.29420%0.202SC..SBendtrans-127.4149.4-175.3-67.30.7000110.3T3 L7 D46T3-N5 WeakPolarHBondContact CG2-O 3.47Å; T3-N5 PolarHBondContact OG1-N 2.78Å; T3-N5 PolarHBondContact OG1-O 3.06Å; N5-L7 PolarHBondContact O-N 3.19Å; N5-D46 PolarHBondContact ND2-OD1 3.07Å; N5-D46 PolarHBondContact ND2-OD2 2.88Å
6V92.2Very high88Confident40 Ų4034.2 Ų34.224%0.24219%0.192CC..  trans-59.2133.3165.7-177.20000109.4E8 K48 R92 I93 V95V6-E8 VanDerWaalsContact CG1-OE1 3.26Å; V6-E8 WeakPolarHBondContact CG1-OE1 3.39Å; V6-K48 PolarHBondContact O-NZ 3.28Å; V6-R92 HydrophobicContact CG1-CG 4.32Å; V6-R92 VanDerWaalsContact CG1-NH2 3.32Å; V6-I93 WeakPolarHBondContact CA-O 3.28Å; V6-V95 HydrophobicContact CG2-CG2 3.96Å
7L92.4Very high87.1Confident0 Ų033.1 Ų33.10%019%0.187CC..BIsolated β-bridgetrans-114.7128.3171.3-48.5177.7000108.2N5 L11 F13 P47 K48 T89 R92 I93 L99N5-L7 PolarHBondContact O-N 3.19Å; L7-L11 HydrophobicContact CB-CD2 4.17Å; L7-L11 HydrophobicContact CD2-CD2 4.13Å; L7-F13 HydrophobicContact CD1-CZ 4.31Å; L7-F13 HydrophobicContact CD2-CZ 4.31Å; L7-P47 HydrophobicContact CD1-CG 4.1Å; L7-P47 HydrophobicContact CD2-CG 4.42Å; L7-K48 HydrophobicContact CD2-CD 4.2Å; L7-K48 HydrophobicContact CD2-CG 4.19Å; L7-T89 HydrophobicContact CB-CG2 4.23Å; L7-T89 HydrophobicContact CD1-CG2 4.37Å; L7-R92 CarbonylContact O-C 3.5Å; L7-R92 WeakPolarHBondContact O-CA 3.4Å; L7-I93 HydrophobicContact CB-CB 4.16Å; L7-I93 HydrophobicContact CD1-CD1 4.28Å; L7-I93 PolarHBondContact N-O 2.87Å; L7-I93 PolarHBondContact O-N 3.15Å; L7-L99 HydrophobicContact CD1-CD1 4.33Å; L7-L99 HydrophobicContact CD1-CD2 3.9Å
8E93.6Very high86.2Confident95 Ų9533.2 Ų33.244%0.44419%0.189SC..  trans-78162.2176.5-59.4-52136.400111.1V6 L11 T89 R92V6-E8 VanDerWaalsContact CG1-OE1 3.26Å; V6-E8 WeakPolarHBondContact CG1-OE1 3.39Å; E8-L11 VanDerWaalsContact O-CB 3.3Å; E8-L11 WeakPolarHBondContact O-CB 3.4Å; E8-T89 PolarHBondContact O-OG1 2.88Å; E8-R92 IonicContact OE1-NE 3.69Å; E8-R92 PolarHBondContact OE1-NE 3.15Å; E8-R92 WeakPolarHBondContact OE2-CD 3.5Å; E8-R92 IonicContact OE2-NE 2.62Å; E8-R92 PolarHBondContact OE2-NE 3.37Å
9E92.6Very high85.1Confident119 Ų11937.3 Ų37.356%0.55622%0.22SC*.THydrogen-bonded Turntrans-64.5152176-171.8169.6136.300112.1L11E9-L11 PolarHBondContact O-N 3.26Å
10S92.1Very high84.1Confident45 Ų4540.5 Ų40.532%0.31524%0.235SC..THydrogen-bonded Turntrans62.2-5.1-175.9-61.20000116.5S12 T89S10-S12 PolarHBondContact O-N 3.29Å; S10-S12 PolarHBondContact O-OG 3.18Å; S10-S12 VanDerWaalsContact O-OG 3.06Å; S10-T89 WeakPolarHBondContact CA-O 3.27Å; S10-T89 PolarHBondContact N-O 3.31Å; S10-T89 PolarHBondContact N-OG1 3.01Å
11L91.1Very high83.2Confident37 Ų3739 Ų3919%0.19423%0.226CC..  trans-53.5122.5174.7179.764000110.4L7 E8 E9 F13 K48 R88 T89L7-L11 HydrophobicContact CB-CD2 4.17Å; L7-L11 HydrophobicContact CD2-CD2 4.13Å; E8-L11 VanDerWaalsContact O-CB 3.3Å; E8-L11 WeakPolarHBondContact O-CB 3.4Å; E9-L11 PolarHBondContact O-N 3.26Å; L11-F13 HydrophobicContact CD2-CE1 4.32Å; L11-F13 HydrophobicContact CD2-CE2 4.13Å; L11-F13 HydrophobicContact CD2-CZ 3.61Å; L11-F13 HydrophobicContact CG-CE2 4.1Å; L11-F13 HydrophobicContact CG-CZ 3.96Å; L11-K48 HydrophobicContact CD2-CG 4.44Å; L11-R88 WeakPolarHBondContact O-CA 3.49Å; L11-T89 HydrophobicContact CB-CG2 4.39Å; L11-T89 PolarHBondContact N-OG1 3.18Å; L11-T89 PolarHBondContact O-N 3.29Å; L11-T89 PolarHBondContact O-OG1 3.25Å
12S89.1Confident82.1Confident11 Ų1140.3 Ų40.38%0.07723%0.233CC..EExtended strand (participates in β ladder)trans-109.9143-173.5-64.40000111.8S10 Y87 Q214S10-S12 PolarHBondContact O-N 3.29Å; S10-S12 PolarHBondContact O-OG 3.18Å; S10-S12 VanDerWaalsContact O-OG 3.06Å; S12-Y87 CarbonylContact C-O 3.55Å; S12-Y87 WeakPolarHBondContact CA-O 3.26Å; S12-Q214 PolarHBondContact O-OE1 3.21Å
13F87.7Confident81Confident6 Ų640.3 Ų40.33%0.02624%0.235CC..EExtended strand (participates in β ladder)trans-124.9114.7179.8-57.6-87.6000109.3L7 L11 P47 W59 M74 Y87 T89L7-F13 HydrophobicContact CD1-CZ 4.31Å; L7-F13 HydrophobicContact CD2-CZ 4.31Å; L11-F13 HydrophobicContact CD2-CE1 4.32Å; L11-F13 HydrophobicContact CD2-CE2 4.13Å; L11-F13 HydrophobicContact CD2-CZ 3.61Å; L11-F13 HydrophobicContact CG-CE2 4.1Å; L11-F13 HydrophobicContact CG-CZ 3.96Å; F13-P47 HydrophobicContact CD1-CB 4.41Å; F13-P47 HydrophobicContact CE1-CB 3.59Å; F13-P47 HydrophobicContact CZ-CB 3.68Å; F13-W59 HydrophobicContact CB-CH2 3.91Å; F13-W59 HydrophobicContact CB-CZ2 3.65Å; F13-W59 HydrophobicContact CD1-CZ2 4.37Å; F13-W59 HydrophobicContact CD2-CH2 4.05Å; F13-W59 HydrophobicContact CD2-CZ2 4.5Å; F13-W59 AromaticContact CG-CH2 3.97Å; F13-W59 HydrophobicContact CG-CH2 3.97Å; F13-W59 AromaticContact CG-CZ2 3.95Å; F13-W59 HydrophobicContact CG-CZ2 3.95Å; F13-M74 HydrophobicContact CD2-CE 3.67Å; F13-M74 HydrophobicContact CE2-CE 3.76Å; F13-Y87 PolarHBondContact N-O 3.22Å; F13-Y87 PolarHBondContact O-N 2.86Å; F13-T89 HydrophobicContact CE2-CG2 4.21Å
14G80.8Confident80.2Confident23 Ų2343.4 Ų43.424%0.23725%0.25CC..  trans167.4-169.8178.800000113.1
15P81.6Confident79.7Confident27 Ų2740.6 Ų40.618%0.17523%0.233CC..  cis-66.3144.91.928.5-34.4000111.8L56 Q84 F86P15-L56 WeakPolarHBondContact O-CD2 3.38Å; P15-Q84 HydrophobicContact CB-CB 4.09Å; P15-Q84 HydrophobicContact CB-CG 4Å; P15-F86 HydrophobicContact CB-CE1 4.2Å; P15-F86 HydrophobicContact CB-CZ 4.14Å
16L80.5Confident79.4Confident10 Ų1038.8 Ų38.85%0.05223%0.225CC..  trans-64.3127.6173.9-64.9178.1000108.8T18 P25 L56 V60 L76 S85 Y87L16-T18 PolarHBondContact O-N 2.79Å; L16-P25 HydrophobicContact CB-CG 4.23Å; L16-P25 HydrophobicContact CD1-CB 3.84Å; L16-P25 HydrophobicContact CD1-CG 3.59Å; L16-L56 HydrophobicContact CD2-CD2 3.72Å; L16-L56 HydrophobicContact CD2-CG 4.45Å; L16-V60 HydrophobicContact CD2-CG2 3.94Å; L16-L76 HydrophobicContact CD1-CD1 3.72Å; L16-S85 WeakPolarHBondContact CB-O 3.2Å; L16-S85 WeakPolarHBondContact CG-O 3.31Å; L16-S85 PolarHBondContact N-O 3.38Å; L16-Y87 HydrophobicContact CD1-CD1 4.16Å; L16-Y87 HydrophobicContact CD1-CD2 4.31Å; L16-Y87 HydrophobicContact CD1-CE1 4.07Å; L16-Y87 HydrophobicContact CD1-CE2 4.26Å; L16-Y87 HydrophobicContact CD1-CG 4.26Å; L16-Y87 HydrophobicContact CD2-CD2 3.78Å; L16-Y87 HydrophobicContact CD2-CE2 4.03Å; L16-Y87 HydrophobicContact CD2-CG 4.27Å
17P71.6Confident78.6Confident16 Ų1641 Ų4110%0.10423%0.23CC..  trans-7961.8-174.334.5-39.3000110.8S19 L20 M21 L56P17-S19 PolarHBondContact O-N 3.35Å; P17-S19 VanDerWaalsContact O-N 3.07Å; P17-L20 HydrophobicContact CB-CB 4.37Å; P17-L20 HydrophobicContact CB-CD1 4.18Å; P17-L20 HydrophobicContact CB-CG 4.34Å; P17-L20 WeakPolarHBondContact O-CA 3.23Å; P17-L20 PolarHBondContact O-N 3.34Å; P17-M21 WeakPolarHBondContact O-CG 3.4Å; P17-M21 PolarHBondContact O-N 2.88Å; P17-L56 HydrophobicContact CG-CB 4.35Å
18T71.4Confident77.9Confident35 Ų3541.3 Ų41.322%0.21523%0.232CC..G310 helixtrans-51.1-35.2-175.2-68.30000113.1L16 L20 M21 E24L16-T18 PolarHBondContact O-N 2.79Å; T18-L20 PolarHBondContact O-N 3.1Å; T18-M21 PolarHBondContact O-N 3.43Å; T18-M21 VanDerWaalsContact O-N 3.1Å; T18-E24 HydrophobicContact CG2-CG 4.49Å; T18-E24 WeakPolarHBondContact CG2-OE1 3.48Å; T18-E24 WeakPolarHBondContact CG2-OE2 3.49Å
19S65.5Low77.6Confident111 Ų11137 Ų3778%0.77621%0.211SC*.G310 helixtrans-65.6-20.4176.550.40000114.7P17P17-S19 PolarHBondContact O-N 3.35Å; P17-S19 VanDerWaalsContact O-N 3.07Å
20L64.7Low77.1Confident101 Ų10131.5 Ų31.553%0.52919%0.186SC..G310 helixtrans-98.7-8.5174.1-54.4-177.4000112.3P17 T18 I57P17-L20 HydrophobicContact CB-CB 4.37Å; P17-L20 HydrophobicContact CB-CD1 4.18Å; P17-L20 HydrophobicContact CB-CG 4.34Å; P17-L20 WeakPolarHBondContact O-CA 3.23Å; P17-L20 PolarHBondContact O-N 3.34Å; T18-L20 PolarHBondContact O-N 3.1Å; L20-I57 HydrophobicContact CB-CD1 4.41Å; L20-I57 WeakPolarHBondContact O-CD1 3.37Å
21M66Low76.4Confident8 Ų832 Ų324%0.03918%0.184CC..SBendtrans-87.4150.5-177.4-69.6177.754.400112.1P17 T18 A23 P25 L28 I57 V60P17-M21 WeakPolarHBondContact O-CG 3.4Å; P17-M21 PolarHBondContact O-N 2.88Å; T18-M21 PolarHBondContact O-N 3.43Å; T18-M21 VanDerWaalsContact O-N 3.1Å; M21-A23 WeakPolarHBondContact CB-O 3.35Å; M21-A23 PolarHBondContact O-N 3.05Å; M21-P25 HydrophobicContact CE-CB 4.19Å; M21-P25 HydrophobicContact CE-CG 3.68Å; M21-P25 HydrophobicContact SD-CG 4Å; M21-L28 HydrophobicContact CE-CD1 3.48Å; M21-L28 VanDerWaalsContact CE-CD1 3.48Å; M21-I57 HydrophobicContact CG-CD1 3.97Å; M21-I57 HydrophobicContact CG-CG1 4.2Å; M21-V60 HydrophobicContact CE-CG1 3.51Å; M21-V60 HydrophobicContact SD-CG1 4.15Å
22I59.8Low75.9Confident33 Ų3330.8 Ų30.817%0.16918%0.178CC..SBendtrans-70.2-16.6-17958166.5000113.9L28 V347 L351 L403I22-L28 HydrophobicContact CD1-CD2 4.06Å; I22-L28 HydrophobicContact CG1-CD2 4.18Å; I22-V347 HydrophobicContact CD1-CG1 4.1Å; I22-L351 HydrophobicContact CB-CD2 4.08Å; I22-L351 HydrophobicContact CD1-CD1 4.26Å; I22-L351 HydrophobicContact CD1-CD2 3.55Å; I22-L351 HydrophobicContact CD1-CG 3.55Å; I22-L351 HydrophobicContact CG1-CD2 4.39Å; I22-L351 HydrophobicContact CG2-CD2 3.61Å; I22-L403 HydrophobicContact CG2-CD2 4.25Å
23A63.7Low75.9Confident17 Ų1730.4 Ų30.414%0.1418%0.175CC..SBendtrans-168.8164.5177.500000108.7M21 Y27 L28M21-A23 WeakPolarHBondContact CB-O 3.35Å; M21-A23 PolarHBondContact O-N 3.05Å; A23-Y27 HydrophobicContact CB-CD1 3.67Å; A23-Y27 HydrophobicContact CB-CE1 4.38Å; A23-Y27 HydrophobicContact CB-CG 4.48Å; A23-L28 HydrophobicContact CB-CD2 4.01Å; A23-L28 HydrophobicContact CB-CG 4.38Å
24E71.9Confident75.9Confident64 Ų6431.8 Ų31.830%0.29918%0.184SC..  trans-56.9140.6173.1-73-71.4176.900111.8T18 A26 Y27 L28T18-E24 HydrophobicContact CG2-CG 4.49Å; T18-E24 WeakPolarHBondContact CG2-OE1 3.48Å; T18-E24 WeakPolarHBondContact CG2-OE2 3.49Å; E24-A26 PolarHBondContact O-N 3.28Å; E24-A26 VanDerWaalsContact O-N 3.14Å; E24-Y27 WeakPolarHBondContact O-CB 3.29Å; E24-Y27 PolarHBondContact O-N 3.01Å; E24-L28 PolarHBondContact O-N 2.84Å; E24-L28 VanDerWaalsContact O-N 3.08Å
25P77.7Confident76.1Confident0 Ų032.1 Ų32.10%018%0.18CC..Hα-helixtrans-52.5-37.1177.5-2328.8000113.5L16 M21 Y27 L28 I29 L76L16-P25 HydrophobicContact CB-CG 4.23Å; L16-P25 HydrophobicContact CD1-CB 3.84Å; L16-P25 HydrophobicContact CD1-CG 3.59Å; M21-P25 HydrophobicContact CE-CB 4.19Å; M21-P25 HydrophobicContact CE-CG 3.68Å; M21-P25 HydrophobicContact SD-CG 4Å; P25-Y27 PolarHBondContact O-N 3.3Å; P25-L28 PolarHBondContact O-N 3.07Å; P25-I29 WeakPolarHBondContact O-CG1 3.4Å; P25-I29 PolarHBondContact O-N 3.04Å; P25-L76 HydrophobicContact CB-CD1 3.93Å; P25-L76 HydrophobicContact CB-CD2 4.12Å
26A81.5Confident76.2Confident17 Ų1740.9 Ų40.914%0.1421%0.21CC..Hα-helixtrans-60.3-42.7175.700000112.5E24 I29 A30 L76 F103 Y297E24-A26 PolarHBondContact O-N 3.28Å; E24-A26 VanDerWaalsContact O-N 3.14Å; A26-I29 PolarHBondContact O-N 2.99Å; A26-A30 VanDerWaalsContact O-CB 3.32Å; A26-A30 WeakPolarHBondContact O-CB 3.08Å; A26-A30 PolarHBondContact O-N 3.11Å; A26-L76 HydrophobicContact CB-CD2 3.9Å; A26-F103 HydrophobicContact CB-CE1 3.88Å; A26-F103 VanDerWaalsContact O-CZ 3.32Å; A26-F103 WeakPolarHBondContact O-CZ 3.3Å; A26-Y297 HydrophobicContact CB-CD1 4.1Å; A26-Y297 HydrophobicContact CB-CE1 4.31Å
27Y76.4Confident76Confident85 Ų8542 Ų4233%0.33322%0.216SC..Hα-helixtrans-69.8-38177.5-178.2-97.5000111.6A23 E24 P25 A30 Q31 L350A23-Y27 HydrophobicContact CB-CD1 3.67Å; A23-Y27 HydrophobicContact CB-CE1 4.38Å; A23-Y27 HydrophobicContact CB-CG 4.48Å; E24-Y27 WeakPolarHBondContact O-CB 3.29Å; E24-Y27 PolarHBondContact O-N 3.01Å; P25-Y27 PolarHBondContact O-N 3.3Å; Y27-A30 PolarHBondContact O-N 3.05Å; Y27-Q31 HydrophobicContact CD1-CG 4.24Å; Y27-Q31 HydrophobicContact CD2-CG 4.17Å; Y27-Q31 HydrophobicContact CE1-CG 3.91Å; Y27-Q31 HydrophobicContact CE2-CG 3.82Å; Y27-Q31 HydrophobicContact CG-CG 4.37Å; Y27-Q31 WeakPolarHBondContact O-CB 3.49Å; Y27-Q31 WeakPolarHBondContact O-CG 3.46Å; Y27-Q31 PolarHBondContact O-N 2.99Å; Y27-L350 HydrophobicContact CD1-CD2 4.19Å; Y27-L350 HydrophobicContact CE1-CD1 3.84Å; Y27-L350 HydrophobicContact CE1-CD2 3.94Å; Y27-L350 HydrophobicContact CE1-CG 4.2Å
28L77.8Confident75.7Confident8 Ų843.5 Ų43.54%0.04223%0.227CC..Hα-helixtrans-60.8-45.9174.1-63.8-176.4000111.7M21 I22 A23 E24 P25 T32 V60 L350M21-L28 HydrophobicContact CE-CD1 3.48Å; M21-L28 VanDerWaalsContact CE-CD1 3.48Å; I22-L28 HydrophobicContact CD1-CD2 4.06Å; I22-L28 HydrophobicContact CG1-CD2 4.18Å; A23-L28 HydrophobicContact CB-CD2 4.01Å; A23-L28 HydrophobicContact CB-CG 4.38Å; E24-L28 PolarHBondContact O-N 2.84Å; E24-L28 VanDerWaalsContact O-N 3.08Å; P25-L28 PolarHBondContact O-N 3.07Å; L28-T32 VanDerWaalsContact O-CB 3.31Å; L28-T32 WeakPolarHBondContact O-CB 3.27Å; L28-T32 VanDerWaalsContact O-CG2 3.25Å; L28-T32 WeakPolarHBondContact O-CG2 3.47Å; L28-T32 PolarHBondContact O-N 3.36Å; L28-T32 PolarHBondContact O-OG1 2.77Å; L28-V60 HydrophobicContact CD1-CG1 4.31Å; L28-L350 HydrophobicContact CD2-CD2 3.69Å
29I85.2Confident75.4Confident3 Ų351.5 Ų51.52%0.01526%0.262CS..Hα-helixtrans-60-58.8174.3-67.5177.6000109.5P25 A26 Q31 T32 T33 C65 L76 Y87 V101 W102 F103P25-I29 WeakPolarHBondContact O-CG1 3.4Å; P25-I29 PolarHBondContact O-N 3.04Å; A26-I29 PolarHBondContact O-N 2.99Å; I29-Q31 PolarHBondContact O-N 2.88Å; I29-T32 PolarHBondContact O-N 2.98Å; I29-T33 PolarHBondContact O-N 2.95Å; I29-T33 PolarHBondContact O-OG1 3.38Å; I29-C65 PolarHBondContact O-SG 2.69Å; I29-L76 HydrophobicContact CD1-CB 3.8Å; I29-L76 HydrophobicContact CD1-CD2 4.01Å; I29-Y87 HydrophobicContact CD1-CE1 4.17Å; I29-V101 HydrophobicContact CD1-CG1 4.16Å; I29-V101 HydrophobicContact CD1-CG2 4.02Å; I29-V101 HydrophobicContact CG1-CG1 4.25Å; I29-W102 HydrophobicContact CG2-CD2 4.45Å; I29-W102 HydrophobicContact CG2-CE3 3.6Å; I29-W102 HydrophobicContact CG2-CH2 4.12Å; I29-W102 HydrophobicContact CG2-CZ3 3.37Å; I29-F103 HydrophobicContact CB-CE2 4.11Å; I29-F103 HydrophobicContact CB-CZ 4.05Å; I29-F103 HydrophobicContact CG2-CD2 3.81Å; I29-F103 HydrophobicContact CG2-CE2 3.41Å; I29-F103 VanDerWaalsContact CG2-CE2 3.41Å; I29-F103 HydrophobicContact CG2-CZ 3.88Å
30A82.3Confident75.1Confident4 Ų448.7 Ų48.73%0.03324%0.238CC..Hα-helixtrans-52.1-35.9-177.200000114.3A26 Y27 F103 S174 F178 K179A26-A30 VanDerWaalsContact O-CB 3.32Å; A26-A30 WeakPolarHBondContact O-CB 3.08Å; A26-A30 PolarHBondContact O-N 3.11Å; Y27-A30 PolarHBondContact O-N 3.05Å; A30-F103 HydrophobicContact CB-CE2 4.49Å; A30-F103 HydrophobicContact CB-CZ 4.15Å; A30-S174 PolarHBondContact O-OG 3.07Å; A30-F178 HydrophobicContact CB-CB 4.06Å; A30-F178 HydrophobicContact CB-CD1 4.2Å; A30-F178 HydrophobicContact CB-CD2 3.52Å; A30-F178 HydrophobicContact CB-CE2 3.95Å; A30-F178 HydrophobicContact CB-CG 3.68Å; A30-F178 HydrophobicContact CB-CZ 4.45Å; A30-K179 WeakPolarHBondContact O-CE 3.27Å
31Q77.3Confident74.5Confident55 Ų5548.1 Ų48.126%0.25724%0.24SC..Hα-helixtrans-87.5-30.2178.6-62.7-57-17.500113.8Y27 I29 K179 L350Y27-Q31 HydrophobicContact CD1-CG 4.24Å; Y27-Q31 HydrophobicContact CD2-CG 4.17Å; Y27-Q31 HydrophobicContact CE1-CG 3.91Å; Y27-Q31 HydrophobicContact CE2-CG 3.82Å; Y27-Q31 HydrophobicContact CG-CG 4.37Å; Y27-Q31 WeakPolarHBondContact O-CB 3.49Å; Y27-Q31 WeakPolarHBondContact O-CG 3.46Å; Y27-Q31 PolarHBondContact O-N 2.99Å; I29-Q31 PolarHBondContact O-N 2.88Å; Q31-K179 WeakPolarHBondContact O-CE 3.34Å; Q31-K179 PolarHBondContact O-NZ 3.03Å; Q31-L350 HydrophobicContact CB-CD1 3.97Å; Q31-L350 HydrophobicContact CB-CD2 3.9Å; Q31-L350 HydrophobicContact CG-CD1 4.07Å; Q31-L350 HydrophobicContact CG-CD2 4.44Å
32T82.1Confident74.5Confident12 Ų1249.9 Ų49.97%0.07425%0.251CS..Hα-helixtrans-88.7-3-179.463.70000114.8L28 I29 T34 C65 L346 V347L28-T32 VanDerWaalsContact O-CB 3.31Å; L28-T32 WeakPolarHBondContact O-CB 3.27Å; L28-T32 VanDerWaalsContact O-CG2 3.25Å; L28-T32 WeakPolarHBondContact O-CG2 3.47Å; L28-T32 PolarHBondContact O-N 3.36Å; L28-T32 PolarHBondContact O-OG1 2.77Å; I29-T32 PolarHBondContact O-N 2.98Å; T32-T34 PolarHBondContact O-N 3.18Å; T32-C65 PolarHBondContact OG1-SG 3.14Å; T32-L346 HydrophobicContact CG2-CB 3.92Å; T32-L346 WeakPolarHBondContact O-CD1 3.33Å; T32-V347 HydrophobicContact CG2-CG2 3.72Å
33T88.5Confident75.3Confident4 Ų450.2 Ų50.23%0.02525%0.253CS..  trans-59.9123170.1-27.60000111.8I29 C65 W102 P171 S174 K179I29-T33 PolarHBondContact O-N 2.95Å; I29-T33 PolarHBondContact O-OG1 3.38Å; T33-C65 HydrophobicContact CG2-CB 4.34Å; T33-W102 HydrophobicContact CG2-CE3 4.36Å; T33-W102 HydrophobicContact CG2-CH2 3.52Å; T33-W102 HydrophobicContact CG2-CZ3 3.39Å; T33-W102 VanDerWaalsContact OG1-CH2 3.25Å; T33-W102 WeakPolarHBondContact OG1-CH2 3.4Å; T33-W102 WeakPolarHBondContact OG1-CZ3 3.35Å; T33-P171 HydrophobicContact CG2-CB 4.46Å; T33-P171 HydrophobicContact CG2-CG 4.21Å; T33-S174 WeakPolarHBondContact CB-OG 3.47Å; T33-S174 WeakPolarHBondContact OG1-CB 3.35Å; T33-S174 PolarHBondContact OG1-OG 3.37Å; T33-K179 PolarHBondContact O-NZ 3.12Å
34T87.2Confident76Confident35 Ų3556.7 Ų56.722%0.21528%0.275CS..  trans-140.3147.1174.354.10000112.2T32 R36 R67 L346T32-T34 PolarHBondContact O-N 3.18Å; T34-R36 VanDerWaalsContact C-N 3.3Å; T34-R36 WeakPolarHBondContact CB-O 3.45Å; T34-R36 PolarHBondContact O-N 3.14Å; T34-R36 PolarHBondContact OG1-O 2.76Å; T34-R67 WeakPolarHBondContact O-CG 3.19Å; T34-L346 HydrophobicContact CG2-CD1 3.56Å; T34-L346 HydrophobicContact CG2-CD2 4.1Å
35D86.2Confident76.4Confident29 Ų2954 Ų5416%0.15526%0.264CS..SBendtrans-65.5-34.3178-161.364000112.9R67 T167 Y168 P171D35-R67 VanDerWaalsContact O-CD 3.24Å; D35-R67 WeakPolarHBondContact O-CD 3.45Å; D35-T167 WeakPolarHBondContact OD1-CA 3.49Å; D35-T167 WeakPolarHBondContact OD1-CB 3.28Å; D35-T167 PolarHBondContact OD1-N 3.04Å; D35-T167 WeakPolarHBondContact OD2-CB 3.47Å; D35-T167 PolarHBondContact OD2-N 3.06Å; D35-T167 VanDerWaalsContact OD2-N 3.15Å; D35-T167 PolarHBondContact OD2-OG1 2.95Å; D35-Y168 WeakPolarHBondContact OD1-CD2 3.39Å; D35-Y168 PolarHBondContact OD1-N 2.77Å; D35-P171 HydrophobicContact CB-CB 4.18Å; D35-P171 HydrophobicContact CB-CG 4.3Å
36R82.2Confident76.6Confident212 Ų21255 Ų5580%0.827%0.269SS*.SBendtrans-104.5122172.3-58.7-177.5-175.6-167.30.3108.7T34T34-R36 VanDerWaalsContact C-N 3.3Å; T34-R36 WeakPolarHBondContact CB-O 3.45Å; T34-R36 PolarHBondContact O-N 3.14Å; T34-R36 PolarHBondContact OG1-O 2.76Å
37L76.3Confident76.5Confident33 Ų3354.2 Ų54.217%0.17326%0.262CS..  trans-85.9133.6165.2-53.4179.8000107.9R67 L100L37-R67 HydrophobicContact CD2-CG 4.21Å; L37-R67 HydrophobicContact CG-CG 4.34Å; L37-L100 HydrophobicContact CD1-CD2 4.3Å
38S66.8Low76.7Confident47 Ų4754 Ų5433%0.32926%0.263SS..  trans-82150.2-179.134.10000112.5L40 R64S38-L40 PolarHBondContact O-N 3.49Å; S38-L40 WeakPolarHBondContact OG-CD1 3.5Å; S38-R64 PolarHBondContact O-NH1 3.05Å
39E64.8Low76.4Confident204 Ų20462.7 Ų62.795%0.95330%0.295SS*.  trans-72.835.2-176.2-57.3174174.200113.7
40L59.5Low75.6Confident52 Ų5263 Ų6327%0.27230%0.297SS..  trans-68.8159.7-172.7-66.6156.7000112S38 T42 P345S38-L40 PolarHBondContact O-N 3.49Å; S38-L40 WeakPolarHBondContact OG-CD1 3.5Å; L40-T42 PolarHBondContact O-N 2.78Å; L40-T42 PolarHBondContact O-OG1 2.81Å; L40-P345 HydrophobicContact CD1-CG 3.81Å; L40-P345 HydrophobicContact CD2-CG 4.05Å
41P51.8Low74.8Confident88 Ų8864.4 Ų64.457%0.57131%0.307SS*.  trans-56.5100.8173.1-24.635000111.7I43 S342P41-I43 PolarHBondContact O-N 2.85Å; P41-S342 WeakPolarHBondContact CB-OG 3.25Å; P41-S342 WeakPolarHBondContact CD-OG 3.39Å; P41-S342 VanDerWaalsContact CG-OG 3.31Å; P41-S342 WeakPolarHBondContact CG-OG 3.45Å
42T65.7Low74.3Confident45 Ų4565 Ų6528%0.27631%0.311SS..  trans-70.8102179.1-450000109I2 L40 Y44 E98I2-T42 HydrophobicContact CB-CG2 4.23Å; I2-T42 HydrophobicContact CD1-CG2 3.54Å; I2-T42 HydrophobicContact CG1-CG2 3.55Å; L40-T42 PolarHBondContact O-N 2.78Å; L40-T42 PolarHBondContact O-OG1 2.81Å; T42-Y44 WeakPolarHBondContact O-CD2 3.4Å; T42-Y44 PolarHBondContact O-N 3.33Å; T42-E98 HydrophobicContact CG2-CG 4.48Å
43I75.4Confident73.1Confident40 Ų4067.2 Ų67.221%0.20533%0.326CS..  trans-59.3125.2178.5-58.8176000108.6M1 I2 P41 A45 N62M1-I43 CarbonylContact C-O 3.55Å; M1-I43 WeakPolarHBondContact CA-O 3.4Å; M1-I43 HydrophobicContact CG-CB 4.39Å; M1-I43 WeakPolarHBondContact CG-O 3.2Å; I2-I43 PolarHBondContact N-O 2.9Å; P41-I43 PolarHBondContact O-N 2.85Å; I43-A45 HydrophobicContact CG2-CB 4.45Å; I43-N62 HydrophobicContact CD1-CB 4.18Å
44Y79.4Confident71.7Confident154 Ų15473.3 Ų73.360%0.60436%0.357SS*.EExtended strand (participates in β ladder)trans-87.6123.2168.8-71.7-106.6000108.1I2 T42I2-Y44 HydrophobicContact CB-CD1 4.03Å; I2-Y44 HydrophobicContact CB-CE1 4.16Å; I2-Y44 HydrophobicContact CB-CG 4.31Å; I2-Y44 HydrophobicContact CD1-CE1 4.02Å; I2-Y44 HydrophobicContact CD1-CE2 4.07Å; I2-Y44 HydrophobicContact CG2-CD1 3.46Å; I2-Y44 VanDerWaalsContact CG2-CD1 3.46Å; I2-Y44 HydrophobicContact CG2-CE1 3.53Å; I2-Y44 HydrophobicContact CG2-CG 4.21Å; I2-Y44 WeakPolarHBondContact O-CA 2.96Å; T42-Y44 WeakPolarHBondContact O-CD2 3.4Å; T42-Y44 PolarHBondContact O-N 3.33Å
45A80.3Confident70.7Confident8 Ų875 Ų757%0.06636%0.359CS..EExtended strand (participates in β ladder)trans-146.3164.9-178.100000112.4M1 I2 T3 T4 I43 P47 L50M1-A45 HydrophobicContact CG-CB 4.19Å; M1-A45 HydrophobicContact SD-CB 3.67Å; I2-A45 PolarHBondContact O-N 2.93Å; T3-A45 CarbonylContact C-O 3.55Å; T3-A45 WeakPolarHBondContact CA-O 3.47Å; T4-A45 PolarHBondContact N-O 2.9Å; T4-A45 PolarHBondContact OG1-O 3.27Å; I43-A45 HydrophobicContact CG2-CB 4.45Å; A45-P47 WeakPolarHBondContact O-CD 3.4Å; A45-L50 HydrophobicContact CB-CD1 3.77Å
46D82.6Confident69.8Low21 Ų2173.7 Ų73.711%0.11235%0.353CS..  trans-103.6104.1170.7178.2-7000109.4N5 K48 R49 L50N5-D46 PolarHBondContact ND2-OD1 3.07Å; N5-D46 PolarHBondContact ND2-OD2 2.88Å; D46-K48 PolarHBondContact O-N 3.05Å; D46-K48 WeakPolarHBondContact OD1-CA 3.32Å; D46-K48 WeakPolarHBondContact OD1-CB 3.45Å; D46-K48 PolarHBondContact OD1-N 3.11Å; D46-R49 HydrophobicContact CB-CB 4.08Å; D46-R49 HydrophobicContact CB-CG 4.28Å; D46-R49 PolarHBondContact O-N 2.85Å; D46-R49 PolarHBondContact OD1-N 3.21Å; D46-R49 WeakPolarHBondContact OD2-CD 3.45Å; D46-R49 WeakPolarHBondContact OD2-CG 3.49Å; D46-L50 PolarHBondContact O-N 2.75Å
47P79.7Confident69.1Low0 Ų065.4 Ų65.40%032%0.324CS..Hα-helixtrans-61.2-29.7179.7-25.437.2000113.2M1 T3 L7 F13 A45 R49 L50 S51 L99M1-P47 HydrophobicContact CE-CG 4.13Å; T3-P47 WeakPolarHBondContact OG1-CD 3.38Å; L7-P47 HydrophobicContact CD1-CG 4.1Å; L7-P47 HydrophobicContact CD2-CG 4.42Å; F13-P47 HydrophobicContact CD1-CB 4.41Å; F13-P47 HydrophobicContact CE1-CB 3.59Å; F13-P47 HydrophobicContact CZ-CB 3.68Å; A45-P47 WeakPolarHBondContact O-CD 3.4Å; P47-R49 PolarHBondContact O-N 2.78Å; P47-L50 CarbonylContact O-C 3.52Å; P47-L50 PolarHBondContact O-N 2.76Å; P47-S51 WeakPolarHBondContact O-CB 3.44Å; P47-S51 PolarHBondContact O-N 3.29Å; P47-L99 HydrophobicContact CG-CD1 3.7Å
48K79Confident68.6Low79 Ų7965.7 Ų65.734%0.34332%0.324SS..Hα-helixtrans-71.1-16177.8-64.1168.4171.3169.30112V6 L7 L11 D46 S51 K210V6-K48 PolarHBondContact O-NZ 3.28Å; L7-K48 HydrophobicContact CD2-CD 4.2Å; L7-K48 HydrophobicContact CD2-CG 4.19Å; L11-K48 HydrophobicContact CD2-CG 4.44Å; D46-K48 PolarHBondContact O-N 3.05Å; D46-K48 WeakPolarHBondContact OD1-CA 3.32Å; D46-K48 WeakPolarHBondContact OD1-CB 3.45Å; D46-K48 PolarHBondContact OD1-N 3.11Å; K48-S51 PolarHBondContact O-OG 2.82Å; K48-K210 PolarHBondContact O-NZ 3.49Å
49R72.8Confident68.9Low191 Ų19163.5 Ų63.572%0.72131%0.309SS*.Hα-helixtrans-102-21171.3-69.7172.769.9-161.22.5114.1D46 P47 S51D46-R49 HydrophobicContact CB-CB 4.08Å; D46-R49 HydrophobicContact CB-CG 4.28Å; D46-R49 PolarHBondContact O-N 2.85Å; D46-R49 PolarHBondContact OD1-N 3.21Å; D46-R49 WeakPolarHBondContact OD2-CD 3.45Å; D46-R49 WeakPolarHBondContact OD2-CG 3.49Å; P47-R49 PolarHBondContact O-N 2.78Å; R49-S51 VanDerWaalsContact C-N 3.33Å
50L67.4Low69.1Low11 Ų1154.2 Ų54.26%0.05827%0.266CS..Hα-helixtrans-88.20.2168.5-59.9-174.1000113.1M1 A45 D46 P47 D52 R55 L56 W59 L338M1-L50 HydrophobicContact SD-CD1 4.49Å; A45-L50 HydrophobicContact CB-CD1 3.77Å; D46-L50 PolarHBondContact O-N 2.75Å; P47-L50 CarbonylContact O-C 3.52Å; P47-L50 PolarHBondContact O-N 2.76Å; L50-D52 PolarHBondContact O-N 3.31Å; L50-D52 VanDerWaalsContact O-N 3.08Å; L50-R55 HydrophobicContact CD2-CB 4.25Å; L50-L56 WeakPolarHBondContact O-CD1 3.49Å; L50-L56 PolarHBondContact O-N 2.87Å; L50-W59 HydrophobicContact CB-CG 4.49Å; L50-W59 HydrophobicContact CD1-CB 4.03Å; L50-W59 HydrophobicContact CD1-CG 4.44Å; L50-L338 HydrophobicContact CD1-CD1 4.11Å; L50-L338 HydrophobicContact CD2-CD1 4.23Å
51S66.7Low69.5Low33 Ų3352.5 Ų52.523%0.23126%0.258CS..  trans-694.6176.386.20000115.1P47 K48 R49 K210P47-S51 WeakPolarHBondContact O-CB 3.44Å; P47-S51 PolarHBondContact O-N 3.29Å; K48-S51 PolarHBondContact O-OG 2.82Å; R49-S51 VanDerWaalsContact C-N 3.33Å; S51-K210 WeakPolarHBondContact OG-CE 3.49Å; S51-K210 PolarHBondContact OG-NZ 2.72Å
52D65.1Low70.6Confident66 Ų6649.3 Ų49.335%0.35324%0.237SC..SBendtrans-72.6128.5171.4173.4-30.9000108L50 I54 R55 L56L50-D52 PolarHBondContact O-N 3.31Å; L50-D52 VanDerWaalsContact O-N 3.08Å; D52-I54 PolarHBondContact O-N 3.19Å; D52-I54 WeakPolarHBondContact OD1-CB 3.41Å; D52-I54 PolarHBondContact OD1-N 3.31Å; D52-R55 HydrophobicContact CB-CB 4.18Å; D52-R55 HydrophobicContact CB-CG 4.15Å; D52-R55 CarbonylContact O-C 3.18Å; D52-R55 WeakPolarHBondContact O-CA 3.44Å; D52-R55 PolarHBondContact O-N 3.39Å; D52-L56 PolarHBondContact O-N 3.07Å
53P58.6Low71.4Confident59 Ų5947.5 Ų47.538%0.38323%0.225SC..Hα-helixtrans-51-32-177.5-29.836.3000114.8L207P53-L207 HydrophobicContact CG-CD1 4.37Å
54I58.4Low71.9Confident133 Ų13348 Ų4868%0.68222%0.224SC*.Hα-helixtrans-74.4-33.9178.3-59.3174.8000111.1D52D52-I54 PolarHBondContact O-N 3.19Å; D52-I54 WeakPolarHBondContact OD1-CB 3.41Å; D52-I54 PolarHBondContact OD1-N 3.31Å
55R66.4Low72.5Confident69 Ų6940.9 Ų40.926%0.2620%0.197SC..Hα-helixtrans-88.1-15.8177.9-60.9-178.8-176.6-110.82.5113.5L50 D52 I57 E58L50-R55 HydrophobicContact CD2-CB 4.25Å; D52-R55 HydrophobicContact CB-CB 4.18Å; D52-R55 HydrophobicContact CB-CG 4.15Å; D52-R55 CarbonylContact O-C 3.18Å; D52-R55 WeakPolarHBondContact O-CA 3.44Å; D52-R55 PolarHBondContact O-N 3.39Å; R55-I57 PolarHBondContact O-N 3.3Å; R55-E58 VanDerWaalsContact O-CB 3.23Å; R55-E58 WeakPolarHBondContact O-CB 3.44Å; R55-E58 PolarHBondContact O-N 3.45Å
56L67.8Low73.1Confident2 Ų240.5 Ų40.51%0.0119%0.194CC..Hα-helixtrans-58.6-37.5-175.1-145.877.5000111.3P15 L16 P17 L50 D52 E58 W59 V60P15-L56 WeakPolarHBondContact O-CD2 3.38Å; L16-L56 HydrophobicContact CD2-CD2 3.72Å; L16-L56 HydrophobicContact CD2-CG 4.45Å; P17-L56 HydrophobicContact CG-CB 4.35Å; L50-L56 WeakPolarHBondContact O-CD1 3.49Å; L50-L56 PolarHBondContact O-N 2.87Å; D52-L56 PolarHBondContact O-N 3.07Å; L56-E58 VanDerWaalsContact C-N 3.26Å; L56-E58 PolarHBondContact O-N 2.64Å; L56-W59 HydrophobicContact CD1-CZ2 4.06Å; L56-W59 VanDerWaalsContact CD1-NE1 3.33Å; L56-W59 HydrophobicContact CG-CZ2 4.38Å; L56-W59 PolarHBondContact O-N 2.84Å; L56-W59 PolarHBondContact O-NE1 2.89Å; L56-V60 WeakPolarHBondContact O-CG2 3.11Å; L56-V60 PolarHBondContact O-N 3.42Å
57I67.2Low73.5Confident39 Ų3941.7 Ų41.720%0.220%0.197CC..Hα-helixtrans-63.9-25.6175.1-163.4166.7000113.9L20 M21 R55 W59L20-I57 HydrophobicContact CB-CD1 4.41Å; L20-I57 WeakPolarHBondContact O-CD1 3.37Å; M21-I57 HydrophobicContact CG-CD1 3.97Å; M21-I57 HydrophobicContact CG-CG1 4.2Å; R55-I57 PolarHBondContact O-N 3.3Å; I57-W59 VanDerWaalsContact C-N 3.34Å; I57-W59 PolarHBondContact O-N 2.77Å
58E65.7Low74.1Confident38 Ų3842.6 Ų42.618%0.17820%0.203CC..Hα-helixtrans-65.2-36.5179.5-60.4-175.114900111.9R55 L56 N62R55-E58 VanDerWaalsContact O-CB 3.23Å; R55-E58 WeakPolarHBondContact O-CB 3.44Å; R55-E58 PolarHBondContact O-N 3.45Å; L56-E58 VanDerWaalsContact C-N 3.26Å; L56-E58 PolarHBondContact O-N 2.64Å; E58-N62 PolarHBondContact O-ND2 3.44Å
59W72.3Confident74.7Confident1 Ų139.9 Ų39.90%0.00419%0.193CC..Hα-helixtrans-96.7-28.9-179.571-78.5000113.6M1 F13 L50 L56 I57 C61 N62 L63 M74 Y87M1-W59 HydrophobicContact CE-CB 3.77Å; M1-W59 HydrophobicContact CE-CD2 4.12Å; M1-W59 HydrophobicContact CE-CE3 3.66Å; M1-W59 HydrophobicContact CE-CG 4.2Å; M1-W59 HydrophobicContact SD-CB 3.53Å; M1-W59 VanDerWaalsContact SD-CB 3.53Å; F13-W59 HydrophobicContact CB-CH2 3.91Å; F13-W59 HydrophobicContact CB-CZ2 3.65Å; F13-W59 HydrophobicContact CD1-CZ2 4.37Å; F13-W59 HydrophobicContact CD2-CH2 4.05Å; F13-W59 HydrophobicContact CD2-CZ2 4.5Å; F13-W59 AromaticContact CG-CH2 3.97Å; F13-W59 HydrophobicContact CG-CH2 3.97Å; F13-W59 AromaticContact CG-CZ2 3.95Å; F13-W59 HydrophobicContact CG-CZ2 3.95Å; L50-W59 HydrophobicContact CB-CG 4.49Å; L50-W59 HydrophobicContact CD1-CB 4.03Å; L50-W59 HydrophobicContact CD1-CG 4.44Å; L56-W59 HydrophobicContact CD1-CZ2 4.06Å; L56-W59 VanDerWaalsContact CD1-NE1 3.33Å; L56-W59 HydrophobicContact CG-CZ2 4.38Å; L56-W59 PolarHBondContact O-N 2.84Å; L56-W59 PolarHBondContact O-NE1 2.89Å; I57-W59 VanDerWaalsContact C-N 3.34Å; I57-W59 PolarHBondContact O-N 2.77Å; W59-C61 PolarHBondContact O-N 3.32Å; W59-N62 CarbonylContact O-C 3.55Å; W59-N62 WeakPolarHBondContact O-CA 3.39Å; W59-N62 PolarHBondContact O-N 3.16Å; W59-L63 HydrophobicContact CE3-CD1 3.9Å; W59-L63 HydrophobicContact CE3-CD2 3.81Å; W59-L63 HydrophobicContact CE3-CG 3.86Å; W59-L63 HydrophobicContact CZ3-CD1 3.72Å; W59-L63 HydrophobicContact CZ3-CD2 3.93Å; W59-L63 HydrophobicContact CZ3-CG 4.12Å; W59-L63 PolarHBondContact O-N 3.15Å; W59-M74 HydrophobicContact CH2-CE 3.85Å; W59-M74 HydrophobicContact CZ3-CE 3.9Å; W59-M74 HydrophobicContact CZ3-SD 4.08Å; W59-Y87 AromaticContact CH2-CD2 3.61Å; W59-Y87 HydrophobicContact CH2-CD2 3.61Å; W59-Y87 HydrophobicContact CH2-CG 4.29Å; W59-Y87 HydrophobicContact CZ2-CD2 4.12Å; W59-Y87 AromaticContact CZ3-CD2 4Å; W59-Y87 HydrophobicContact CZ3-CD2 4Å
60V69Low75.5Confident9 Ų933 Ų336%0.05518%0.182CC..Hα-helixtrans-51.7-42.8173170.70000111.4L16 M21 L28 L56 N62 Y87L16-V60 HydrophobicContact CD2-CG2 3.94Å; M21-V60 HydrophobicContact CE-CG1 3.51Å; M21-V60 HydrophobicContact SD-CG1 4.15Å; L28-V60 HydrophobicContact CD1-CG1 4.31Å; L56-V60 WeakPolarHBondContact O-CG2 3.11Å; L56-V60 PolarHBondContact O-N 3.42Å; V60-N62 VanDerWaalsContact C-N 3.27Å; V60-N62 PolarHBondContact O-N 3.15Å; V60-Y87 HydrophobicContact CB-CE2 4.31Å; V60-Y87 HydrophobicContact CG1-CE2 4.22Å; V60-Y87 HydrophobicContact CG2-CD2 4.39Å; V60-Y87 HydrophobicContact CG2-CE2 3.75Å
61C67.7Low76.6Confident17 Ų1733.4 Ų33.412%0.11518%0.184CC..THydrogen-bonded Turntrans-77.4-3.8177.7-64.70000114.9W59 V347W59-C61 PolarHBondContact O-N 3.32Å; C61-V347 HydrophobicContact CB-CG1 4.25Å
62N74.4Confident77.9Confident21 Ų2132.2 Ų32.211%0.11218%0.175CC..THydrogen-bonded Turntrans-125.65-175.3-71.6-49.1000113.8M1 I43 E58 W59 V60 R343M1-N62 PolarHBondContact N-O 2.89Å; I43-N62 HydrophobicContact CD1-CB 4.18Å; E58-N62 PolarHBondContact O-ND2 3.44Å; W59-N62 CarbonylContact O-C 3.55Å; W59-N62 WeakPolarHBondContact O-CA 3.39Å; W59-N62 PolarHBondContact O-N 3.16Å; V60-N62 VanDerWaalsContact C-N 3.27Å; V60-N62 PolarHBondContact O-N 3.15Å; N62-R343 WeakPolarHBondContact OD1-CA 3.45Å
63L83.5Confident79.3Confident7 Ų729.2 Ų29.24%0.03716%0.158CC..  trans-66.4151.9158.2-69.7175.8000109.9W59 M74 Y87 L99 V101 N344W59-L63 HydrophobicContact CE3-CD1 3.9Å; W59-L63 HydrophobicContact CE3-CD2 3.81Å; W59-L63 HydrophobicContact CE3-CG 3.86Å; W59-L63 HydrophobicContact CZ3-CD1 3.72Å; W59-L63 HydrophobicContact CZ3-CD2 3.93Å; W59-L63 HydrophobicContact CZ3-CG 4.12Å; W59-L63 PolarHBondContact O-N 3.15Å; L63-M74 HydrophobicContact CD2-SD 4.45Å; L63-Y87 HydrophobicContact CD1-CD2 3.83Å; L63-Y87 HydrophobicContact CD1-CE2 3.43Å; L63-Y87 VanDerWaalsContact CD1-CE2 3.43Å; L63-L99 HydrophobicContact CD2-CB 3.62Å; L63-L99 HydrophobicContact CD2-CD1 4.47Å; L63-V101 HydrophobicContact CB-CG1 4.02Å; L63-V101 HydrophobicContact CD1-CB 4.09Å; L63-V101 HydrophobicContact CD1-CG1 3.92Å; L63-N344 PolarHBondContact O-ND2 2.89Å
64R86.1Confident81Confident50 Ų5026.4 Ų26.419%0.18914%0.14CC..EExtended strand (participates in β ladder)trans-106.8148164.1-60-165.4-6417015107.8S38 E98 L100 V101S38-R64 PolarHBondContact O-NH1 3.05Å; R64-E98 IonicContact CZ-OE1 3.13Å; R64-E98 IonicContact CZ-OE2 2.84Å; R64-E98 VanDerWaalsContact NE-CD 3.35Å; R64-E98 IonicContact NE-OE1 2.97Å; R64-E98 PolarHBondContact NE-OE1 3.27Å; R64-E98 IonicContact NE-OE2 3.73Å; R64-E98 PolarHBondContact NE-OE2 3.05Å; R64-E98 IonicContact NH2-OE1 3.94Å; R64-E98 IonicContact NH2-OE2 3.13Å; R64-E98 PolarHBondContact NH2-OE2 3.4Å; R64-L100 HydrophobicContact CB-CD2 3.81Å; R64-L100 WeakPolarHBondContact O-CA 3.19Å; R64-V101 PolarHBondContact O-N 2.74Å; R64-V101 VanDerWaalsContact O-N 3.1Å
65C91.1Very high82.7Confident5 Ų520.7 Ų20.73%0.03411%0.111CC..EExtended strand (participates in β ladder)trans-69.8140.6171.7-69.20000109.8I29 T32 T33 V101 W102I29-C65 PolarHBondContact O-SG 2.69Å; T32-C65 PolarHBondContact OG1-SG 3.14Å; T33-C65 HydrophobicContact CG2-CB 4.34Å; C65-V101 CarbonylContact C-O 3.46Å; C65-V101 VanDerWaalsContact CA-O 3.28Å; C65-V101 WeakPolarHBondContact CA-O 3.25Å; C65-W102 HydrophobicContact CB-CE3 4.16Å; C65-W102 HydrophobicContact CB-CZ3 4.12Å
66A93Very high83.9Confident0 Ų017.5 Ų17.50%010%0.099CC..  trans-65.8152.8163.900000110.1E71 Q72 L100 V101 W102 Y170A66-E71 HydrophobicContact CB-CG 4.21Å; A66-Q72 HydrophobicContact CB-CB 3.8Å; A66-Q72 HydrophobicContact CB-CG 4.14Å; A66-L100 HydrophobicContact CB-CB 3.99Å; A66-V101 PolarHBondContact N-O 3.03Å; A66-W102 HydrophobicContact CB-CB 4.36Å; A66-Y170 HydrophobicContact CB-CD2 4.14Å; A66-Y170 HydrophobicContact CB-CE2 4.2Å; A66-Y170 WeakPolarHBondContact O-CD2 3.47Å
67R92Very high84.9Confident45 Ų4517.4 Ų17.417%0.1710%0.098CC..SBendtrans-103.5-24.9178-61.9170.5-71.3174.23.5113.7T34 D35 L37 E71 Y168 I169 Y170 P171T34-R67 WeakPolarHBondContact O-CG 3.19Å; D35-R67 VanDerWaalsContact O-CD 3.24Å; D35-R67 WeakPolarHBondContact O-CD 3.45Å; L37-R67 HydrophobicContact CD2-CG 4.21Å; L37-R67 HydrophobicContact CG-CG 4.34Å; R67-E71 WeakPolarHBondContact CB-OE1 3.05Å; R67-E71 VanDerWaalsContact CG-OE1 3.3Å; R67-E71 WeakPolarHBondContact CG-OE1 3.37Å; R67-E71 IonicContact CZ-OE1 2.99Å; R67-E71 IonicContact CZ-OE2 2.69Å; R67-E71 PolarHBondContact N-OE1 2.88Å; R67-E71 IonicContact NE-OE1 3.18Å; R67-E71 PolarHBondContact NE-OE1 2.8Å; R67-E71 IonicContact NE-OE2 3.03Å; R67-E71 PolarHBondContact NE-OE2 3.45Å; R67-E71 IonicContact NH2-OE1 3.23Å; R67-E71 IonicContact NH2-OE2 3.42Å; R67-E71 PolarHBondContact NH2-OE2 3.43Å; R67-Y168 HydrophobicContact CB-CD1 4.07Å; R67-Y168 HydrophobicContact CB-CD2 4.12Å; R67-Y168 HydrophobicContact CB-CG 3.72Å; R67-Y168 WeakPolarHBondContact O-CB 3.49Å; R67-I169 PolarHBondContact O-N 2.91Å; R67-Y170 VanDerWaalsContact O-CB 3.26Å; R67-Y170 WeakPolarHBondContact O-CB 3.26Å; R67-Y170 PolarHBondContact O-N 3.32Å; R67-P171 HydrophobicContact CB-CG 4.28Å; R67-P171 HydrophobicContact CG-CG 4.27Å; R67-P171 VanDerWaalsContact O-CD 3.3Å; R67-P171 WeakPolarHBondContact O-CD 3.38Å
68C91.7Very high85.7Confident19 Ų1917.3 Ų17.313%0.12810%0.095CC..SBendtrans-148.8165177.764.40000110.7G70 E71 Q72 Y168 I169 Y170C68-G70 PolarHBondContact O-N 3.34Å; C68-E71 PolarHBondContact O-N 3.44Å; C68-Q72 PolarHBondContact O-N 3.43Å; C68-Y168 HydrophobicContact CB-CD1 4.32Å; C68-I169 HydrophobicContact CB-CG2 4.01Å; C68-Y170 VanDerWaalsContact C-CE2 3.48Å
69P91.9Very high86.5Confident22 Ų2215.6 Ų15.614%0.1439%0.088CC..THydrogen-bonded Turntrans-56.2-34.3178.6-25.833.5000114.1E71 Q72 W125 Y170P69-E71 PolarHBondContact O-N 3.48Å; P69-Q72 PolarHBondContact O-N 3.22Å; P69-W125 WeakPolarHBondContact CG-O 3.24Å; P69-Y170 HydrophobicContact CG-CE1 3.96Å
70G89.2Confident86.6Confident47 Ų4718.4 Ų18.449%0.48510%0.101SC..THydrogen-bonded Turntrans-72.8-20.2-175.100000115.9C68C68-G70 PolarHBondContact O-N 3.34Å
71E91.1Very high87Confident20 Ų2023.5 Ų23.59%0.09312%0.124CC..THydrogen-bonded Turntrans-103-8.2172.173.8176.3-158.800113.2A66 R67 C68 P69 L100 T133A66-E71 HydrophobicContact CB-CG 4.21Å; R67-E71 WeakPolarHBondContact CB-OE1 3.05Å; R67-E71 VanDerWaalsContact CG-OE1 3.3Å; R67-E71 WeakPolarHBondContact CG-OE1 3.37Å; R67-E71 IonicContact CZ-OE1 2.99Å; R67-E71 IonicContact CZ-OE2 2.69Å; R67-E71 PolarHBondContact N-OE1 2.88Å; R67-E71 IonicContact NE-OE1 3.18Å; R67-E71 PolarHBondContact NE-OE1 2.8Å; R67-E71 IonicContact NE-OE2 3.03Å; R67-E71 PolarHBondContact NE-OE2 3.45Å; R67-E71 IonicContact NH2-OE1 3.23Å; R67-E71 IonicContact NH2-OE2 3.42Å; R67-E71 PolarHBondContact NH2-OE2 3.43Å; C68-E71 PolarHBondContact O-N 3.44Å; P69-E71 PolarHBondContact O-N 3.48Å; E71-L100 HydrophobicContact CB-CD1 3.93Å; E71-L100 HydrophobicContact CG-CD1 3.88Å; E71-L100 WeakPolarHBondContact O-CD1 3.43Å; E71-T133 HydrophobicContact CB-CG2 3.87Å
72Q94.4Very high87.5Confident8 Ų826.3 Ų26.34%0.03714%0.138CC..  trans-67.5135176-171.2-176.7-14.600110.2A66 C68 P69 M74 I90 W102 Y170A66-Q72 HydrophobicContact CB-CB 3.8Å; A66-Q72 HydrophobicContact CB-CG 4.14Å; C68-Q72 PolarHBondContact O-N 3.43Å; P69-Q72 PolarHBondContact O-N 3.22Å; Q72-M74 VanDerWaalsContact CG-O 3.27Å; Q72-M74 WeakPolarHBondContact CG-O 3.3Å; Q72-M74 PolarHBondContact NE2-O 2.91Å; Q72-I90 HydrophobicContact CB-CD1 4.05Å; Q72-I90 HydrophobicContact CG-CD1 3.72Å; Q72-W102 HydrophobicContact CG-CB 4.07Å; Q72-Y170 HydrophobicContact CB-CE2 4.38Å; Q72-Y170 PolarHBondContact OE1-OH 3Å
73N94Very high87.7Confident2 Ų227.2 Ų27.21%0.01115%0.152CC..  trans-135.6-9.3170.459.119.6000113.2T89 I90 R91 I93 E98 L99 L100N73-T89 WeakPolarHBondContact O-CA 3.44Å; N73-I90 PolarHBondContact O-N 2.92Å; N73-R91 HydrophobicContact CB-CG 4.2Å; N73-I93 HydrophobicContact CB-CD1 3.69Å; N73-I93 HydrophobicContact CB-CG1 4.01Å; N73-E98 PolarHBondContact ND2-O 3.44Å; N73-L99 WeakPolarHBondContact OD1-CA 3.44Å; N73-L100 PolarHBondContact N-O 2.77Å; N73-L100 PolarHBondContact OD1-N 3.31Å; N73-L100 PolarHBondContact OD1-O 2.87Å
74M93.8Very high87.6Confident0 Ų030.4 Ų30.40%017%0.167CC..EExtended strand (participates in β ladder)trans-126.1155.7169.9-58.4-167.87800112.7F13 W59 L63 Q72 R88 T89 I93 L99 L100 V101 W102F13-M74 HydrophobicContact CD2-CE 3.67Å; F13-M74 HydrophobicContact CE2-CE 3.76Å; W59-M74 HydrophobicContact CH2-CE 3.85Å; W59-M74 HydrophobicContact CZ3-CE 3.9Å; W59-M74 HydrophobicContact CZ3-SD 4.08Å; L63-M74 HydrophobicContact CD2-SD 4.45Å; Q72-M74 VanDerWaalsContact CG-O 3.27Å; Q72-M74 WeakPolarHBondContact CG-O 3.3Å; Q72-M74 PolarHBondContact NE2-O 2.91Å; M74-R88 CarbonylContact C-O 3.5Å; M74-R88 VanDerWaalsContact CA-O 3.26Å; M74-R88 WeakPolarHBondContact CA-O 3.38Å; M74-T89 HydrophobicContact CE-CG2 4.35Å; M74-I93 HydrophobicContact CG-CD1 4.21Å; M74-L99 HydrophobicContact CG-CB 4.5Å; M74-L99 HydrophobicContact SD-CB 3.76Å; M74-L99 HydrophobicContact SD-CD1 3.74Å; M74-L99 HydrophobicContact SD-CD2 4.13Å; M74-L99 HydrophobicContact SD-CG 4.08Å; M74-L100 PolarHBondContact N-O 3.29Å; M74-L100 VanDerWaalsContact N-O 3.08Å; M74-V101 HydrophobicContact CB-CB 4.14Å; M74-V101 HydrophobicContact CB-CG2 4.11Å; M74-V101 WeakPolarHBondContact O-CA 3.4Å; M74-W102 PolarHBondContact O-N 3.27Å
75E94.1Very high87.5Confident14 Ų1428.5 Ų28.57%0.06516%0.161CC..EExtended strand (participates in β ladder)trans-135.1150.2173.866.2177.1-170.700112.8V77 Y87 R88 I90 W102 R104E75-V77 HydrophobicContact CG-CG2 3.79Å; E75-Y87 CarbonylContact O-C 3.56Å; E75-Y87 WeakPolarHBondContact O-CA 3.42Å; E75-R88 HydrophobicContact CG-CB 4.1Å; E75-R88 PolarHBondContact N-O 3.31Å; E75-R88 PolarHBondContact O-N 2.86Å; E75-R88 IonicContact OE1-CZ 3.42Å; E75-R88 IonicContact OE1-NE 3.39Å; E75-R88 PolarHBondContact OE1-NE 3.16Å; E75-R88 IonicContact OE1-NH2 3.85Å; E75-R88 PolarHBondContact OE1-NH2 3.1Å; E75-I90 HydrophobicContact CB-CG2 3.8Å; E75-I90 VanDerWaalsContact CD-CG2 3.46Å; E75-I90 HydrophobicContact CG-CG2 3.46Å; E75-I90 VanDerWaalsContact CG-CG2 3.46Å; E75-W102 CarbonylContact C-O 3.58Å; E75-W102 VanDerWaalsContact CA-O 3.24Å; E75-W102 WeakPolarHBondContact CA-O 3.2Å; E75-R104 HydrophobicContact CB-CB 4.42Å; E75-R104 HydrophobicContact CG-CB 4.48Å; E75-R104 WeakPolarHBondContact OE2-CA 3.11Å; E75-R104 VanDerWaalsContact OE2-CB 3.26Å; E75-R104 WeakPolarHBondContact OE2-CB 3.44Å; E75-R104 VanDerWaalsContact OE2-CG 3.31Å; E75-R104 WeakPolarHBondContact OE2-CG 3.38Å
76L91.8Very high87.3Confident1 Ų128.3 Ų28.31%0.00516%0.16CC..EExtended strand (participates in β ladder)trans-84123.8165.8177.663.9000109.9L16 P25 A26 I29 Y87 W102 F103 R104 Y297L16-L76 HydrophobicContact CD1-CD1 3.72Å; P25-L76 HydrophobicContact CB-CD1 3.93Å; P25-L76 HydrophobicContact CB-CD2 4.12Å; A26-L76 HydrophobicContact CB-CD2 3.9Å; I29-L76 HydrophobicContact CD1-CB 3.8Å; I29-L76 HydrophobicContact CD1-CD2 4.01Å; L76-Y87 HydrophobicContact CB-CD1 4.16Å; L76-Y87 HydrophobicContact CB-CE1 4.01Å; L76-Y87 HydrophobicContact CD1-CD1 4Å; L76-Y87 HydrophobicContact CD1-CE1 3.78Å; L76-Y87 HydrophobicContact CG-CE1 4.42Å; L76-W102 PolarHBondContact N-O 2.89Å; L76-F103 HydrophobicContact CD2-CD1 4.4Å; L76-F103 HydrophobicContact CD2-CE1 4.33Å; L76-R104 PolarHBondContact O-N 3.15Å; L76-Y297 HydrophobicContact CD2-CE1 4.43Å
77V88.9Confident87.2Confident0 Ų028.5 Ų28.50%016%0.16CC..EExtended strand (participates in β ladder)trans-121135.2177.7-171.80000109.4E75 S85 F86 R88 L221E75-V77 HydrophobicContact CG-CG2 3.79Å; V77-S85 CarbonylContact O-C 3.54Å; V77-S85 WeakPolarHBondContact O-CA 3.48Å; V77-F86 PolarHBondContact N-O 3.43Å; V77-F86 PolarHBondContact O-N 3.02Å; V77-R88 HydrophobicContact CG2-CB 3.92Å; V77-L221 HydrophobicContact CG1-CD2 3.82Å
78Y84Confident87.2Confident37 Ų3727.8 Ų27.815%0.14516%0.158CC..EExtended strand (participates in β ladder)trans-109.8117.7171.8179.5-104.6000110.1H80 G83 L293 K296 Y297Y78-H80 HydrophobicContact CE1-CB 4.48Å; Y78-H80 PolarHBondContact O-N 2.95Å; Y78-G83 VanDerWaalsContact CE2-C 3.47Å; Y78-G83 WeakPolarHBondContact CE2-O 3.2Å; Y78-G83 WeakPolarHBondContact OH-CA 3.47Å; Y78-L293 HydrophobicContact CD1-CD2 4.13Å; Y78-K296 HydrophobicContact CE1-CB 4.08Å; Y78-K296 HydrophobicContact CE1-CD 4.09Å; Y78-Y297 VanDerWaalsContact CB-CZ 3.42Å; Y78-Y297 VanDerWaalsContact CB-OH 3.24Å; Y78-Y297 WeakPolarHBondContact CB-OH 3.48Å; Y78-Y297 HydrophobicContact CD1-CE2 4.41Å; Y78-Y297 HydrophobicContact CG-CE2 4.27Å; Y78-Y297 PolarHBondContact N-OH 3.42Å
79C82.3Confident87.4Confident3 Ų327 Ų272%0.0215%0.152CC..EExtended strand (participates in β ladder)trans-82107.4172.6-178.50000108.8Q81 L82 G83 Q84 F86C79-Q81 PolarHBondContact O-N 3Å; C79-L82 HydrophobicContact CB-CB 4.24Å; C79-L82 HydrophobicContact CB-CD1 4.44Å; C79-L82 PolarHBondContact O-N 3.03Å; C79-G83 WeakPolarHBondContact O-CA 3.49Å; C79-G83 PolarHBondContact O-N 3.5Å; C79-Q84 PolarHBondContact N-O 2.88Å; C79-Q84 PolarHBondContact O-N 3.31Å; C79-F86 HydrophobicContact CB-CD2 4.48Å; C79-F86 HydrophobicContact CB-CE2 4.12Å
80H74.4Confident87.5Confident60 Ų6028.7 Ų28.728%0.27816%0.16SC..THydrogen-bonded Turntrans-60.4-34.5-178-167.2117.7000112.5Y78 S292 L293 K296Y78-H80 HydrophobicContact CE1-CB 4.48Å; Y78-H80 PolarHBondContact O-N 2.95Å; H80-S292 PolarHBondContact CE1-OG 2.82Å; H80-S292 VanDerWaalsContact CE1-OG 3.27Å; H80-L293 HydrophobicContact CB-CD2 4.37Å; H80-K296 PolarHBondContact CD2-NZ 3.37Å; H80-K296 WeakPolarHBondContact NE2-CE 3.35Å; H80-K296 PolarHBondContact NE2-NZ 3.5Å
81Q77.3Confident87.7Confident115 Ų11530.1 Ų30.154%0.53715%0.15SC..THydrogen-bonded Turntrans-69.3-43.2-176.6-56.2171.712.200111.7C79C79-Q81 PolarHBondContact O-N 3Å
82L78Confident87.8Confident76 Ų7634.3 Ų34.340%0.39817%0.165SC..THydrogen-bonded Turntrans-86.3-15177.3-62.3176.1000113.2C79 Q84 F86 I217 L220C79-L82 HydrophobicContact CB-CB 4.24Å; C79-L82 HydrophobicContact CB-CD1 4.44Å; C79-L82 PolarHBondContact O-N 3.03Å; L82-Q84 HydrophobicContact CB-CB 4.14Å; L82-Q84 HydrophobicContact CB-CG 4.33Å; L82-Q84 PolarHBondContact O-N 3.18Å; L82-F86 HydrophobicContact CD1-CE2 4.42Å; L82-F86 HydrophobicContact CD1-CZ 4.26Å; L82-I217 HydrophobicContact CD1-CD1 3.67Å; L82-L220 HydrophobicContact CD1-CD1 4.45Å
83G78Confident87.8Confident41 Ų4133.9 Ų33.942%0.42316%0.164SC..THydrogen-bonded Turntrans66.916-172.400000114.2Y78 C79Y78-G83 VanDerWaalsContact CE2-C 3.47Å; Y78-G83 WeakPolarHBondContact CE2-O 3.2Å; Y78-G83 WeakPolarHBondContact OH-CA 3.47Å; C79-G83 WeakPolarHBondContact O-CA 3.49Å; C79-G83 PolarHBondContact O-N 3.5Å
84Q82.6Confident87.8Confident73 Ų7337.7 Ų37.734%0.34118%0.181SC..EExtended strand (participates in β ladder)trans-114.5146-168.5-75.2171.6-2.300112.4P15 C79 L82 F86P15-Q84 HydrophobicContact CB-CB 4.09Å; P15-Q84 HydrophobicContact CB-CG 4Å; C79-Q84 PolarHBondContact N-O 2.88Å; C79-Q84 PolarHBondContact O-N 3.31Å; L82-Q84 HydrophobicContact CB-CB 4.14Å; L82-Q84 HydrophobicContact CB-CG 4.33Å; L82-Q84 PolarHBondContact O-N 3.18Å; Q84-F86 HydrophobicContact CB-CE2 3.63Å; Q84-F86 HydrophobicContact CB-CZ 4.03Å
85S83.8Confident87.6Confident10 Ų1042 Ų427%0.0721%0.208CC..EExtended strand (participates in β ladder)trans-97.5145.4175.2-60.40000111.2L16 V77L16-S85 WeakPolarHBondContact CB-O 3.2Å; L16-S85 WeakPolarHBondContact CG-O 3.31Å; L16-S85 PolarHBondContact N-O 3.38Å; V77-S85 CarbonylContact O-C 3.54Å; V77-S85 WeakPolarHBondContact O-CA 3.48Å
86F87.9Confident87.4Confident2 Ų243.3 Ų43.31%0.00923%0.225CC..EExtended strand (participates in β ladder)trans-137.8152.4-179.7-62.5-96.9000109.9P15 V77 C79 L82 Q84 Y213 I217P15-F86 HydrophobicContact CB-CE1 4.2Å; P15-F86 HydrophobicContact CB-CZ 4.14Å; V77-F86 PolarHBondContact N-O 3.43Å; V77-F86 PolarHBondContact O-N 3.02Å; C79-F86 HydrophobicContact CB-CD2 4.48Å; C79-F86 HydrophobicContact CB-CE2 4.12Å; L82-F86 HydrophobicContact CD1-CE2 4.42Å; L82-F86 HydrophobicContact CD1-CZ 4.26Å; Q84-F86 HydrophobicContact CB-CE2 3.63Å; Q84-F86 HydrophobicContact CB-CZ 4.03Å; F86-Y213 HydrophobicContact CE1-CE1 4.37Å; F86-Y213 WeakPolarHBondContact CE1-OH 3.35Å; F86-I217 HydrophobicContact CE1-CD1 4.16Å; F86-I217 HydrophobicContact CZ-CD1 3.91Å
87Y90.8Very high87.3Confident3 Ų345.9 Ų45.91%0.01224%0.237CC..EExtended strand (participates in β ladder)trans-100.4127.7163.4-72-38.6000110.2S12 F13 L16 I29 W59 V60 L63 E75 L76 V101S12-Y87 CarbonylContact C-O 3.55Å; S12-Y87 WeakPolarHBondContact CA-O 3.26Å; F13-Y87 PolarHBondContact N-O 3.22Å; F13-Y87 PolarHBondContact O-N 2.86Å; L16-Y87 HydrophobicContact CD1-CD1 4.16Å; L16-Y87 HydrophobicContact CD1-CD2 4.31Å; L16-Y87 HydrophobicContact CD1-CE1 4.07Å; L16-Y87 HydrophobicContact CD1-CE2 4.26Å; L16-Y87 HydrophobicContact CD1-CG 4.26Å; L16-Y87 HydrophobicContact CD2-CD2 3.78Å; L16-Y87 HydrophobicContact CD2-CE2 4.03Å; L16-Y87 HydrophobicContact CD2-CG 4.27Å; I29-Y87 HydrophobicContact CD1-CE1 4.17Å; W59-Y87 AromaticContact CH2-CD2 3.61Å; W59-Y87 HydrophobicContact CH2-CD2 3.61Å; W59-Y87 HydrophobicContact CH2-CG 4.29Å; W59-Y87 HydrophobicContact CZ2-CD2 4.12Å; W59-Y87 AromaticContact CZ3-CD2 4Å; W59-Y87 HydrophobicContact CZ3-CD2 4Å; V60-Y87 HydrophobicContact CB-CE2 4.31Å; V60-Y87 HydrophobicContact CG1-CE2 4.22Å; V60-Y87 HydrophobicContact CG2-CD2 4.39Å; V60-Y87 HydrophobicContact CG2-CE2 3.75Å; L63-Y87 HydrophobicContact CD1-CD2 3.83Å; L63-Y87 HydrophobicContact CD1-CE2 3.43Å; L63-Y87 VanDerWaalsContact CD1-CE2 3.43Å; E75-Y87 CarbonylContact O-C 3.56Å; E75-Y87 WeakPolarHBondContact O-CA 3.42Å; L76-Y87 HydrophobicContact CB-CD1 4.16Å; L76-Y87 HydrophobicContact CB-CE1 4.01Å; L76-Y87 HydrophobicContact CD1-CD1 4Å; L76-Y87 HydrophobicContact CD1-CE1 3.78Å; L76-Y87 HydrophobicContact CG-CE1 4.42Å; Y87-V101 HydrophobicContact CD1-CG2 3.84Å; Y87-V101 HydrophobicContact CE1-CG2 3.77Å
88R92.1Very high87.4Confident31 Ų3147.5 Ų47.512%0.11724%0.244CC..EExtended strand (participates in β ladder)trans-118.2143.6-178.2-178.3165.267.5171.34.8111.1L11 M74 E75 V77L11-R88 WeakPolarHBondContact O-CA 3.49Å; M74-R88 CarbonylContact C-O 3.5Å; M74-R88 VanDerWaalsContact CA-O 3.26Å; M74-R88 WeakPolarHBondContact CA-O 3.38Å; E75-R88 HydrophobicContact CG-CB 4.1Å; E75-R88 PolarHBondContact N-O 3.31Å; E75-R88 PolarHBondContact O-N 2.86Å; E75-R88 IonicContact OE1-CZ 3.42Å; E75-R88 IonicContact OE1-NE 3.39Å; E75-R88 PolarHBondContact OE1-NE 3.16Å; E75-R88 IonicContact OE1-NH2 3.85Å; E75-R88 PolarHBondContact OE1-NH2 3.1Å; V77-R88 HydrophobicContact CG2-CB 3.92Å
89T94.2Very high87.7Confident1 Ų145.7 Ų45.71%0.00624%0.237CC..EExtended strand (participates in β ladder)trans-78.5133.7169.555.10000110.6L7 E8 S10 L11 F13 N73 M74 I93L7-T89 HydrophobicContact CB-CG2 4.23Å; L7-T89 HydrophobicContact CD1-CG2 4.37Å; E8-T89 PolarHBondContact O-OG1 2.88Å; S10-T89 WeakPolarHBondContact CA-O 3.27Å; S10-T89 PolarHBondContact N-O 3.31Å; S10-T89 PolarHBondContact N-OG1 3.01Å; L11-T89 HydrophobicContact CB-CG2 4.39Å; L11-T89 PolarHBondContact N-OG1 3.18Å; L11-T89 PolarHBondContact O-N 3.29Å; L11-T89 PolarHBondContact O-OG1 3.25Å; F13-T89 HydrophobicContact CE2-CG2 4.21Å; N73-T89 WeakPolarHBondContact O-CA 3.44Å; M74-T89 HydrophobicContact CE-CG2 4.35Å; T89-I93 HydrophobicContact CG2-CD1 3.71Å; T89-I93 HydrophobicContact CG2-CG1 4.45Å
90I93.8Very high88.2Confident59 Ų5946.3 Ų46.330%0.30324%0.24SC..SBendtrans-98.4-2.2-179.367.1161.3000114Q72 N73 E75Q72-I90 HydrophobicContact CB-CD1 4.05Å; Q72-I90 HydrophobicContact CG-CD1 3.72Å; N73-I90 PolarHBondContact O-N 2.92Å; E75-I90 HydrophobicContact CB-CG2 3.8Å; E75-I90 VanDerWaalsContact CD-CG2 3.46Å; E75-I90 HydrophobicContact CG-CG2 3.46Å; E75-I90 VanDerWaalsContact CG-CG2 3.46Å
91R93.9Very high89.1Confident76 Ų7643.5 Ų43.529%0.28723%0.227SC..SBendtrans-157.7170.3172.259.5167.7178.290.3-11.7108.9N73 I93 E97N73-R91 HydrophobicContact CB-CG 4.2Å; R91-I93 WeakPolarHBondContact O-CG1 3.46Å; R91-E97 IonicContact CZ-OE1 3.68Å; R91-E97 IonicContact CZ-OE2 3.58Å; R91-E97 IonicContact NH1-OE1 3.89Å; R91-E97 PolarHBondContact NH1-OE1 3.07Å; R91-E97 IonicContact NH1-OE2 2.96Å; R91-E97 PolarHBondContact NH1-OE2 3.1Å; R91-E97 IonicContact NH2-OE1 2.87Å; R91-E97 PolarHBondContact NH2-OE1 3.45Å; R91-E97 IonicContact NH2-OE2 3.73Å
92R94.3Very high89.9Confident108 Ų10838 Ų3841%0.40820%0.201SC..  trans-62.2137.9163.4-169.6168.9169.3-84-23110.2V6 L7 E8 E94V6-R92 HydrophobicContact CG1-CG 4.32Å; V6-R92 VanDerWaalsContact CG1-NH2 3.32Å; L7-R92 CarbonylContact O-C 3.5Å; L7-R92 WeakPolarHBondContact O-CA 3.4Å; E8-R92 IonicContact OE1-NE 3.69Å; E8-R92 PolarHBondContact OE1-NE 3.15Å; E8-R92 WeakPolarHBondContact OE2-CD 3.5Å; E8-R92 IonicContact OE2-NE 2.62Å; E8-R92 PolarHBondContact OE2-NE 3.37Å; R92-E94 IonicContact CZ-OE1 3.31Å; R92-E94 IonicContact CZ-OE2 2.68Å; R92-E94 IonicContact NH1-OE1 3.69Å; R92-E94 PolarHBondContact NH1-OE1 2.63Å; R92-E94 IonicContact NH1-OE2 3.7Å; R92-E94 VanDerWaalsContact NH2-CD 3.35Å; R92-E94 IonicContact NH2-OE1 3.19Å; R92-E94 PolarHBondContact NH2-OE1 3.15Å; R92-E94 IonicContact NH2-OE2 2.84Å; R92-E94 PolarHBondContact NH2-OE2 2.76Å
93I93.8Very high90.6Very high0 Ų034.8 Ų34.80%018%0.184CC..BIsolated β-bridgetrans-124.7126.6-175.3-48.8-177.8000109.1T3 V6 L7 N73 M74 T89 R91 E97 L99T3-I93 HydrophobicContact CG2-CG2 3.98Å; V6-I93 WeakPolarHBondContact CA-O 3.28Å; L7-I93 HydrophobicContact CB-CB 4.16Å; L7-I93 HydrophobicContact CD1-CD1 4.28Å; L7-I93 PolarHBondContact N-O 2.87Å; L7-I93 PolarHBondContact O-N 3.15Å; N73-I93 HydrophobicContact CB-CD1 3.69Å; N73-I93 HydrophobicContact CB-CG1 4.01Å; M74-I93 HydrophobicContact CG-CD1 4.21Å; T89-I93 HydrophobicContact CG2-CD1 3.71Å; T89-I93 HydrophobicContact CG2-CG1 4.45Å; R91-I93 WeakPolarHBondContact O-CG1 3.46Å; I93-E97 WeakPolarHBondContact CA-OE2 3.26Å; I93-E97 HydrophobicContact CG2-CB 3.73Å; I93-E97 HydrophobicContact CG2-CG 4.39Å; I93-E97 WeakPolarHBondContact CG2-OE2 3.44Å; I93-L99 HydrophobicContact CD1-CD2 3.78Å; I93-L99 HydrophobicContact CG2-CD2 3.94Å
94E93.2Very high91.1Very high82 Ų8233.4 Ų33.438%0.38317%0.166SC..  trans-88.3161.3-175.6-65.6-69-168.800113.5T3 R92 G96 E97T3-E94 VanDerWaalsContact CG2-O 3.26Å; T3-E94 WeakPolarHBondContact CG2-O 3.37Å; R92-E94 IonicContact CZ-OE1 3.31Å; R92-E94 IonicContact CZ-OE2 2.68Å; R92-E94 IonicContact NH1-OE1 3.69Å; R92-E94 PolarHBondContact NH1-OE1 2.63Å; R92-E94 IonicContact NH1-OE2 3.7Å; R92-E94 VanDerWaalsContact NH2-CD 3.35Å; R92-E94 IonicContact NH2-OE1 3.19Å; R92-E94 PolarHBondContact NH2-OE1 3.15Å; R92-E94 IonicContact NH2-OE2 2.84Å; R92-E94 PolarHBondContact NH2-OE2 2.76Å; E94-G96 PolarHBondContact O-N 3.11Å; E94-E97 HydrophobicContact CB-CG 4.22Å; E94-E97 PolarHBondContact N-OE2 3.33Å; E94-E97 WeakPolarHBondContact O-CB 3.49Å; E94-E97 PolarHBondContact O-N 3.37Å; E94-E97 VanDerWaalsContact O-N 3.14Å
95V91Very high91.4Very high91 Ų9133.8 Ų33.855%0.55216%0.164SC*.THydrogen-bonded Turntrans-60.5127.3174.5179.20000110.1T4 V6T4-V95 WeakPolarHBondContact O-CG1 3.32Å; V6-V95 HydrophobicContact CG2-CG2 3.96Å
96G88.8Confident91.4Very high41 Ų4138.7 Ų38.742%0.42319%0.186SC..THydrogen-bonded Turntrans94.8-12.8-177.800000114.5I2 T3 E94I2-G96 WeakPolarHBondContact CG2-O 3.46Å; T3-G96 PolarHBondContact O-N 3.05Å; E94-G96 PolarHBondContact O-N 3.11Å
97E91Very high91.2Very high55 Ų5539.3 Ų39.326%0.25719%0.19SC..  trans-70.2146.8172.1-68.2-160.689.800112.1I2 T3 R91 I93 E94I2-E97 WeakPolarHBondContact CA-O 3.49Å; T3-E97 PolarHBondContact N-O 3.24Å; R91-E97 IonicContact CZ-OE1 3.68Å; R91-E97 IonicContact CZ-OE2 3.58Å; R91-E97 IonicContact NH1-OE1 3.89Å; R91-E97 PolarHBondContact NH1-OE1 3.07Å; R91-E97 IonicContact NH1-OE2 2.96Å; R91-E97 PolarHBondContact NH1-OE2 3.1Å; R91-E97 IonicContact NH2-OE1 2.87Å; R91-E97 PolarHBondContact NH2-OE1 3.45Å; R91-E97 IonicContact NH2-OE2 3.73Å; I93-E97 WeakPolarHBondContact CA-OE2 3.26Å; I93-E97 HydrophobicContact CG2-CB 3.73Å; I93-E97 HydrophobicContact CG2-CG 4.39Å; I93-E97 WeakPolarHBondContact CG2-OE2 3.44Å; E94-E97 HydrophobicContact CB-CG 4.22Å; E94-E97 PolarHBondContact N-OE2 3.33Å; E94-E97 WeakPolarHBondContact O-CB 3.49Å; E94-E97 PolarHBondContact O-N 3.37Å; E94-E97 VanDerWaalsContact O-N 3.14Å
98E90.3Very high90.9Very high33 Ų3339.6 Ų39.615%0.15419%0.191CC..BIsolated β-bridgetrans-85.2132.8171178.4154.7-157.100111.8M1 I2 T42 R64 N73 L100M1-E98 PolarHBondContact N-OE1 3.16Å; I2-E98 HydrophobicContact CG1-CB 3.97Å; T42-E98 HydrophobicContact CG2-CG 4.48Å; R64-E98 IonicContact CZ-OE1 3.13Å; R64-E98 IonicContact CZ-OE2 2.84Å; R64-E98 VanDerWaalsContact NE-CD 3.35Å; R64-E98 IonicContact NE-OE1 2.97Å; R64-E98 PolarHBondContact NE-OE1 3.27Å; R64-E98 IonicContact NE-OE2 3.73Å; R64-E98 PolarHBondContact NE-OE2 3.05Å; R64-E98 IonicContact NH2-OE1 3.94Å; R64-E98 IonicContact NH2-OE2 3.13Å; R64-E98 PolarHBondContact NH2-OE2 3.4Å; N73-E98 PolarHBondContact ND2-O 3.44Å; E98-L100 HydrophobicContact CG-CD2 3.97Å; E98-L100 HydrophobicContact CG-CG 4.2Å; E98-L100 PolarHBondContact O-N 3.1Å
99L91.2Very high90.5Very high0 Ų042 Ų420%020%0.204CC..  trans-74113.2171.9-54.1-171.2000110.2M1 T3 L7 P47 L63 N73 M74 I93M1-L99 HydrophobicContact CE-CD1 3.58Å; M1-L99 PolarHBondContact O-N 2.68Å; T3-L99 HydrophobicContact CG2-CD2 4.28Å; L7-L99 HydrophobicContact CD1-CD1 4.33Å; L7-L99 HydrophobicContact CD1-CD2 3.9Å; P47-L99 HydrophobicContact CG-CD1 3.7Å; L63-L99 HydrophobicContact CD2-CB 3.62Å; L63-L99 HydrophobicContact CD2-CD1 4.47Å; N73-L99 WeakPolarHBondContact OD1-CA 3.44Å; M74-L99 HydrophobicContact CG-CB 4.5Å; M74-L99 HydrophobicContact SD-CB 3.76Å; M74-L99 HydrophobicContact SD-CD1 3.74Å; M74-L99 HydrophobicContact SD-CD2 4.13Å; M74-L99 HydrophobicContact SD-CG 4.08Å; I93-L99 HydrophobicContact CD1-CD2 3.78Å; I93-L99 HydrophobicContact CG2-CD2 3.94Å
100L92.3Very high90Very high15 Ų1545.6 Ų45.68%0.07923%0.227CC..EExtended strand (participates in β ladder)trans-120111.9-178.8-65.2179.5000108.9L37 R64 A66 E71 N73 M74 E98L37-L100 HydrophobicContact CD1-CD2 4.3Å; R64-L100 HydrophobicContact CB-CD2 3.81Å; R64-L100 WeakPolarHBondContact O-CA 3.19Å; A66-L100 HydrophobicContact CB-CB 3.99Å; E71-L100 HydrophobicContact CB-CD1 3.93Å; E71-L100 HydrophobicContact CG-CD1 3.88Å; E71-L100 WeakPolarHBondContact O-CD1 3.43Å; N73-L100 PolarHBondContact N-O 2.77Å; N73-L100 PolarHBondContact OD1-N 3.31Å; N73-L100 PolarHBondContact OD1-O 2.87Å; M74-L100 PolarHBondContact N-O 3.29Å; M74-L100 VanDerWaalsContact N-O 3.08Å; E98-L100 HydrophobicContact CG-CD2 3.97Å; E98-L100 HydrophobicContact CG-CG 4.2Å; E98-L100 PolarHBondContact O-N 3.1Å
101V93.3Very high89.4Confident2 Ų243.8 Ų43.81%0.01222%0.218CC..EExtended strand (participates in β ladder)trans-99.5145.5-171.769.70000112I29 L63 R64 C65 A66 M74 Y87I29-V101 HydrophobicContact CD1-CG1 4.16Å; I29-V101 HydrophobicContact CD1-CG2 4.02Å; I29-V101 HydrophobicContact CG1-CG1 4.25Å; L63-V101 HydrophobicContact CB-CG1 4.02Å; L63-V101 HydrophobicContact CD1-CB 4.09Å; L63-V101 HydrophobicContact CD1-CG1 3.92Å; R64-V101 PolarHBondContact O-N 2.74Å; R64-V101 VanDerWaalsContact O-N 3.1Å; C65-V101 CarbonylContact C-O 3.46Å; C65-V101 VanDerWaalsContact CA-O 3.28Å; C65-V101 WeakPolarHBondContact CA-O 3.25Å; A66-V101 PolarHBondContact N-O 3.03Å; M74-V101 HydrophobicContact CB-CB 4.14Å; M74-V101 HydrophobicContact CB-CG2 4.11Å; M74-V101 WeakPolarHBondContact O-CA 3.4Å; Y87-V101 HydrophobicContact CD1-CG2 3.84Å; Y87-V101 HydrophobicContact CE1-CG2 3.77Å
102W93.8Very high89Confident0 Ų040.1 Ų40.10%020%0.204CC..EExtended strand (participates in β ladder)trans-138.9-175.3166.9-162.2-122.1000112.1I29 T33 C65 A66 Q72 M74 E75 L76 Y170I29-W102 HydrophobicContact CG2-CD2 4.45Å; I29-W102 HydrophobicContact CG2-CE3 3.6Å; I29-W102 HydrophobicContact CG2-CH2 4.12Å; I29-W102 HydrophobicContact CG2-CZ3 3.37Å; T33-W102 HydrophobicContact CG2-CE3 4.36Å; T33-W102 HydrophobicContact CG2-CH2 3.52Å; T33-W102 HydrophobicContact CG2-CZ3 3.39Å; T33-W102 VanDerWaalsContact OG1-CH2 3.25Å; T33-W102 WeakPolarHBondContact OG1-CH2 3.4Å; T33-W102 WeakPolarHBondContact OG1-CZ3 3.35Å; C65-W102 HydrophobicContact CB-CE3 4.16Å; C65-W102 HydrophobicContact CB-CZ3 4.12Å; A66-W102 HydrophobicContact CB-CB 4.36Å; Q72-W102 HydrophobicContact CG-CB 4.07Å; M74-W102 PolarHBondContact O-N 3.27Å; E75-W102 CarbonylContact C-O 3.58Å; E75-W102 VanDerWaalsContact CA-O 3.24Å; E75-W102 WeakPolarHBondContact CA-O 3.2Å; L76-W102 PolarHBondContact N-O 2.89Å; W102-Y170 HydrophobicContact CB-CD2 4.07Å; W102-Y170 HydrophobicContact CB-CE2 3.77Å; W102-Y170 AromaticContact CD1-CD1 3.91Å; W102-Y170 AromaticContact CD1-CD2 3.5Å; W102-Y170 AromaticContact CD1-CE1 3.72Å; W102-Y170 AromaticContact CD1-CE2 3.28Å; W102-Y170 AromaticContact CD1-CG 3.8Å; W102-Y170 AromaticContact CD1-CZ 3.37Å; W102-Y170 AromaticContact CD2-CD2 3.57Å; W102-Y170 HydrophobicContact CD2-CD2 3.57Å; W102-Y170 HydrophobicContact CD2-CE2 4.08Å; W102-Y170 AromaticContact CD2-CG 3.85Å; W102-Y170 HydrophobicContact CD2-CG 3.85Å; W102-Y170 AromaticContact CE2-CD2 3.85Å; W102-Y170 AromaticContact CE2-CG 3.62Å; W102-Y170 HydrophobicContact CE3-CD2 4.27Å; W102-Y170 AromaticContact CG-CD2 3.41Å; W102-Y170 HydrophobicContact CG-CD2 3.41Å; W102-Y170 VanDerWaalsContact CG-CD2 3.41Å; W102-Y170 AromaticContact CG-CE2 3.39Å; W102-Y170 HydrophobicContact CG-CE2 3.39Å; W102-Y170 HydrophobicContact CG-CG 4.01Å; W102-Y170 AromaticContact CG-CZ 3.98Å; W102-Y170 HydrophobicContact CZ2-CG 4.25Å; W102-Y170 AromaticContact NE1-CD1 3.52Å; W102-Y170 AromaticContact NE1-CD2 3.71Å; W102-Y170 AromaticContact NE1-CE1 3.72Å; W102-Y170 AromaticContact NE1-CE2 3.9Å; W102-Y170 AromaticContact NE1-CG 3.5Å; W102-Y170 AromaticContact NE1-CZ 3.87Å
103F91.6Very high88.5Confident8 Ų839.2 Ų39.24%0.03521%0.211CC..EExtended strand (participates in β ladder)trans-72.4147.7162.9-61.2-85.8000110.4A26 I29 A30 L76 R105 L108 F178A26-F103 HydrophobicContact CB-CE1 3.88Å; A26-F103 VanDerWaalsContact O-CZ 3.32Å; A26-F103 WeakPolarHBondContact O-CZ 3.3Å; I29-F103 HydrophobicContact CB-CE2 4.11Å; I29-F103 HydrophobicContact CB-CZ 4.05Å; I29-F103 HydrophobicContact CG2-CD2 3.81Å; I29-F103 HydrophobicContact CG2-CE2 3.41Å; I29-F103 VanDerWaalsContact CG2-CE2 3.41Å; I29-F103 HydrophobicContact CG2-CZ 3.88Å; A30-F103 HydrophobicContact CB-CE2 4.49Å; A30-F103 HydrophobicContact CB-CZ 4.15Å; L76-F103 HydrophobicContact CD2-CD1 4.4Å; L76-F103 HydrophobicContact CD2-CE1 4.33Å; F103-R105 PolarHBondContact O-N 3.48Å; F103-L108 HydrophobicContact CB-CD1 3.66Å; F103-L108 HydrophobicContact CB-CG 3.91Å; F103-L108 HydrophobicContact CD2-CD1 3.68Å; F103-L108 HydrophobicContact CE2-CD1 4.48Å; F103-L108 HydrophobicContact CG-CD1 3.77Å; F103-L108 HydrophobicContact CG-CD2 4.5Å; F103-L108 HydrophobicContact CG-CG 4.17Å; F103-F178 HydrophobicContact CE2-CE2 4.08Å; F103-F178 HydrophobicContact CZ-CE2 4.28Å; F103-F178 HydrophobicContact CZ-CZ 4.34Å
104R90.1Very high87.9Confident11 Ų1144.3 Ų44.34%0.04224%0.235CC..  trans-60.2119.2163.3177.9171.869.71629.1108.7E75 L76 Q106 D107E75-R104 HydrophobicContact CB-CB 4.42Å; E75-R104 HydrophobicContact CG-CB 4.48Å; E75-R104 WeakPolarHBondContact OE2-CA 3.11Å; E75-R104 VanDerWaalsContact OE2-CB 3.26Å; E75-R104 WeakPolarHBondContact OE2-CB 3.44Å; E75-R104 VanDerWaalsContact OE2-CG 3.31Å; E75-R104 WeakPolarHBondContact OE2-CG 3.38Å; L76-R104 PolarHBondContact O-N 3.15Å; R104-Q106 HydrophobicContact CG-CB 4.47Å; R104-Q106 VanDerWaalsContact CG-OE1 3.3Å; R104-Q106 PolarHBondContact O-N 2.99Å; R104-Q106 VanDerWaalsContact O-N 3.16Å; R104-D107 WeakPolarHBondContact CB-OD2 3.21Å; R104-D107 IonicContact CZ-OD1 3.33Å; R104-D107 IonicContact CZ-OD2 2.68Å; R104-D107 IonicContact NE-OD1 2.74Å; R104-D107 IonicContact NE-OD2 2.77Å; R104-D107 PolarHBondContact NE-OD2 3.36Å; R104-D107 VanDerWaalsContact NH2-CG 3.34Å; R104-D107 IonicContact NH2-OD1 3.1Å; R104-D107 PolarHBondContact NH2-OD1 3.17Å; R104-D107 IonicContact NH2-OD2 3.58Å; R104-D107 PolarHBondContact NH2-OD2 3.25Å; R104-D107 VanDerWaalsContact NH2-OD2 3.1Å; R104-D107 PolarHBondContact O-N 3.36Å
105R87.6Confident87.5Confident81 Ų8140.8 Ų40.831%0.30622%0.218SC..Hα-helixtrans-58-35.4-168.3-72.8-173.7-67.8177.5-2.2113.1F103 D107 L108 Q109 W125 I126F103-R105 PolarHBondContact O-N 3.48Å; R105-D107 VanDerWaalsContact C-N 3.27Å; R105-D107 PolarHBondContact O-N 3Å; R105-L108 PolarHBondContact O-N 3.13Å; R105-L108 VanDerWaalsContact O-N 3.15Å; R105-Q109 PolarHBondContact O-N 3.35Å; R105-W125 HydrophobicContact CB-CZ2 4.02Å; R105-W125 HydrophobicContact CG-CH2 4.29Å; R105-W125 HydrophobicContact CG-CZ2 4.07Å; R105-W125 PolarHBondContact NH1-O 3.38Å; R105-I126 PolarHBondContact NH1-O 3.32Å
106Q84.4Confident87.2Confident114 Ų11437.6 Ų37.653%0.53320%0.197SC..Hα-helixtrans-58-36.4178.2-6682.1-11.800112.5R104 Q109R104-Q106 HydrophobicContact CG-CB 4.47Å; R104-Q106 VanDerWaalsContact CG-OE1 3.3Å; R104-Q106 PolarHBondContact O-N 2.99Å; R104-Q106 VanDerWaalsContact O-N 3.16Å; Q106-Q109 PolarHBondContact O-N 3.35Å
107D83.9Confident86.8Confident14 Ų1440.6 Ų40.68%0.07521%0.212CC..Hα-helixtrans-71.5-32.3179.4-63.5-44.6000111.9R104 R105 H294R104-D107 WeakPolarHBondContact CB-OD2 3.21Å; R104-D107 IonicContact CZ-OD1 3.33Å; R104-D107 IonicContact CZ-OD2 2.68Å; R104-D107 IonicContact NE-OD1 2.74Å; R104-D107 IonicContact NE-OD2 2.77Å; R104-D107 PolarHBondContact NE-OD2 3.36Å; R104-D107 VanDerWaalsContact NH2-CG 3.34Å; R104-D107 IonicContact NH2-OD1 3.1Å; R104-D107 PolarHBondContact NH2-OD1 3.17Å; R104-D107 IonicContact NH2-OD2 3.58Å; R104-D107 PolarHBondContact NH2-OD2 3.25Å; R104-D107 VanDerWaalsContact NH2-OD2 3.1Å; R104-D107 PolarHBondContact O-N 3.36Å; R105-D107 VanDerWaalsContact C-N 3.27Å; R105-D107 PolarHBondContact O-N 3Å; D107-H294 PolarHBondContact O-NE2 3.18Å
108L85.3Confident86.4Confident10 Ų1042.3 Ų42.35%0.05222%0.223CC..Hα-helixtrans-86-19.9175.3-67.4-173.1000113.7F103 R105 P110 L111 V112 W125 L177 F178F103-L108 HydrophobicContact CB-CD1 3.66Å; F103-L108 HydrophobicContact CB-CG 3.91Å; F103-L108 HydrophobicContact CD2-CD1 3.68Å; F103-L108 HydrophobicContact CE2-CD1 4.48Å; F103-L108 HydrophobicContact CG-CD1 3.77Å; F103-L108 HydrophobicContact CG-CD2 4.5Å; F103-L108 HydrophobicContact CG-CG 4.17Å; R105-L108 PolarHBondContact O-N 3.13Å; R105-L108 VanDerWaalsContact O-N 3.15Å; L108-P110 VanDerWaalsContact C-N 3.35Å; L108-P110 VanDerWaalsContact O-N 3.14Å; L108-L111 HydrophobicContact CD2-CD1 4.21Å; L108-L111 WeakPolarHBondContact O-CA 3.45Å; L108-L111 WeakPolarHBondContact O-CB 3.4Å; L108-L111 PolarHBondContact O-N 2.91Å; L108-V112 HydrophobicContact CB-CG1 4.39Å; L108-V112 PolarHBondContact O-N 2.76Å; L108-V112 VanDerWaalsContact O-N 3.15Å; L108-W125 HydrophobicContact CB-CH2 4.09Å; L108-W125 HydrophobicContact CB-CZ2 4.3Å; L108-W125 HydrophobicContact CD1-CH2 4.2Å; L108-L177 HydrophobicContact CD1-CD1 4.49Å; L108-L177 HydrophobicContact CD2-CD1 4.32Å; L108-F178 HydrophobicContact CD2-CZ 4.37Å
109Q83.4Confident86.1Confident81 Ų8146.6 Ų46.638%0.37925%0.246SC..Hα-helixtrans-48-46.8-170.6-173.366.131.100113.5R105 Q106 L111 V112 T113R105-Q109 PolarHBondContact O-N 3.35Å; Q106-Q109 PolarHBondContact O-N 3.35Å; Q109-L111 VanDerWaalsContact C-N 3.32Å; Q109-L111 PolarHBondContact O-N 2.93Å; Q109-V112 VanDerWaalsContact O-CG2 3.27Å; Q109-V112 WeakPolarHBondContact O-CG2 3.24Å; Q109-V112 PolarHBondContact O-N 3Å; Q109-T113 PolarHBondContact O-OG1 2.68Å
110P82.5Confident85.8Confident76 Ų7649 Ų4949%0.49426%0.258SS..Hα-helixtrans-71.3-23.5-179.3-22.939.4000114.2L108 T113L108-P110 VanDerWaalsContact C-N 3.35Å; L108-P110 VanDerWaalsContact O-N 3.14Å; P110-T113 PolarHBondContact O-OG1 3.31Å; P110-T113 VanDerWaalsContact O-OG1 3.14Å
111L80.9Confident85.6Confident21 Ų2149 Ų4911%0.1126%0.258CS..Hα-helixtrans-80.8-26.2177.1-57.7-179.6000112.7L108 Q109 L177 F290 L298L108-L111 HydrophobicContact CD2-CD1 4.21Å; L108-L111 WeakPolarHBondContact O-CA 3.45Å; L108-L111 WeakPolarHBondContact O-CB 3.4Å; L108-L111 PolarHBondContact O-N 2.91Å; Q109-L111 VanDerWaalsContact C-N 3.32Å; Q109-L111 PolarHBondContact O-N 2.93Å; L111-L177 HydrophobicContact CB-CD2 4.16Å; L111-F290 HydrophobicContact CD2-CE1 4.03Å; L111-L298 HydrophobicContact CD1-CD1 4.34Å
112V85.7Confident85.3Confident0 Ų050.5 Ų50.50%027%0.268CS..Hα-helixtrans-90.2-12-176.8-62.10000114.1L108 Q109 E114 Y115 L116 W125 I173 L177L108-V112 HydrophobicContact CB-CG1 4.39Å; L108-V112 PolarHBondContact O-N 2.76Å; L108-V112 VanDerWaalsContact O-N 3.15Å; Q109-V112 VanDerWaalsContact O-CG2 3.27Å; Q109-V112 WeakPolarHBondContact O-CG2 3.24Å; Q109-V112 PolarHBondContact O-N 3Å; V112-E114 VanDerWaalsContact C-N 3.29Å; V112-E114 PolarHBondContact O-N 2.84Å; V112-E114 VanDerWaalsContact O-N 3.1Å; V112-Y115 WeakPolarHBondContact O-CB 3.22Å; V112-Y115 PolarHBondContact O-N 2.8Å; V112-L116 HydrophobicContact CB-CD1 4.48Å; V112-L116 HydrophobicContact CB-CG 4.29Å; V112-L116 HydrophobicContact CG2-CD1 3.71Å; V112-L116 HydrophobicContact CG2-CG 4.05Å; V112-L116 PolarHBondContact O-N 3.46Å; V112-W125 HydrophobicContact CG1-CH2 4.24Å; V112-W125 HydrophobicContact CG1-CZ2 4.4Å; V112-W125 HydrophobicContact CG2-CZ2 3.89Å; V112-I173 HydrophobicContact CB-CD1 4.29Å; V112-I173 HydrophobicContact CG1-CD1 4.07Å; V112-I173 HydrophobicContact CG1-CG2 3.58Å; V112-L177 HydrophobicContact CG1-CD1 4.02Å
113T84.4Confident84.9Confident89 Ų8953.6 Ų53.655%0.54628%0.282SS..THydrogen-bonded Turntrans-47.7-42.8-173.2-39.80000114.5Q109 P110 Y115 L116Q109-T113 PolarHBondContact O-OG1 2.68Å; P110-T113 PolarHBondContact O-OG1 3.31Å; P110-T113 VanDerWaalsContact O-OG1 3.14Å; T113-Y115 VanDerWaalsContact C-N 3.28Å; T113-Y115 PolarHBondContact O-N 3.12Å; T113-L116 PolarHBondContact O-N 3.49Å
114E82.2Confident84.8Confident106 Ų10653.3 Ų53.350%0.49528%0.282SS..THydrogen-bonded Turntrans-57.3-39.1177.2-174.4-173.3141.200112.3V112 S117 K161V112-E114 VanDerWaalsContact C-N 3.29Å; V112-E114 PolarHBondContact O-N 2.84Å; V112-E114 VanDerWaalsContact O-N 3.1Å; E114-S117 PolarHBondContact O-OG 2.77Å; E114-K161 IonicContact OE1-NZ 3.25Å; E114-K161 PolarHBondContact OE1-NZ 3.3Å
115Y83.7Confident84.7Confident9 Ų953 Ų534%0.03528%0.28CS..G310 helixtrans-85.8-22.1-175.8-50.1-87.1000113.4V112 T113 S117 C176 L177 Q183V112-Y115 WeakPolarHBondContact O-CB 3.22Å; V112-Y115 PolarHBondContact O-N 2.8Å; T113-Y115 VanDerWaalsContact C-N 3.28Å; T113-Y115 PolarHBondContact O-N 3.12Å; Y115-S117 PolarHBondContact O-N 3.11Å; Y115-C176 HydrophobicContact CD1-CB 3.83Å; Y115-C176 HydrophobicContact CE1-CB 3.55Å; Y115-C176 HydrophobicContact CG-CB 4.47Å; Y115-C176 PolarHBondContact OH-O 3.22Å; Y115-C176 VanDerWaalsContact OH-O 3.11Å; Y115-L177 HydrophobicContact CE2-CD2 4.05Å; Y115-Q183 PolarHBondContact OH-NE2 2.99Å; Y115-Q183 PolarHBondContact OH-OE1 3.3Å; Y115-Q183 VanDerWaalsContact OH-OE1 3.07Å
116L84.9Confident84.7Confident23 Ų2353.3 Ų53.312%0.1229%0.287CS..G310 helixtrans-79.78.9176.9-57.5-173000113.2V112 T113 N118 I121 W125V112-L116 HydrophobicContact CB-CD1 4.48Å; V112-L116 HydrophobicContact CB-CG 4.29Å; V112-L116 HydrophobicContact CG2-CD1 3.71Å; V112-L116 HydrophobicContact CG2-CG 4.05Å; V112-L116 PolarHBondContact O-N 3.46Å; T113-L116 PolarHBondContact O-N 3.49Å; L116-N118 PolarHBondContact O-N 3.29Å; L116-I121 HydrophobicContact CD2-CG2 3.99Å; L116-W125 VanDerWaalsContact CD1-CD1 3.49Å; L116-W125 HydrophobicContact CD1-CG 4.04Å; L116-W125 HydrophobicContact CD2-CB 3.69Å; L116-W125 HydrophobicContact CD2-CD2 4.39Å; L116-W125 HydrophobicContact CD2-CG 3.77Å
117S79.8Confident84.7Confident105 Ų10549.5 Ų49.573%0.73428%0.279SS*.G310 helixtrans-64.5-19.5177.746.80000114.4E114 Y115E114-S117 PolarHBondContact O-OG 2.77Å; Y115-S117 PolarHBondContact O-N 3.11Å
118N83.9Confident84Confident90 Ų9055 Ų5548%0.48130%0.304SS..SBendtrans-98.6129.6173175.9-44.9000110.4L116 H120 I121 S122L116-N118 PolarHBondContact O-N 3.29Å; N118-H120 PolarHBondContact O-N 3.19Å; N118-H120 PolarHBondContact OD1-N 3.4Å; N118-I121 HydrophobicContact CB-CB 4.43Å; N118-I121 HydrophobicContact CB-CD1 3.86Å; N118-I121 HydrophobicContact CB-CG1 3.82Å; N118-I121 WeakPolarHBondContact O-CA 2.93Å; N118-I121 WeakPolarHBondContact O-CB 3.36Å; N118-I121 PolarHBondContact O-N 2.87Å; N118-S122 PolarHBondContact O-N 2.87Å
119L84Confident82.8Confident123 Ų12356.9 Ų56.964%0.64432%0.316SS*.Hα-helixtrans-51.3-48.5-176.2-18061.4000113.2I121 S122 E123L119-I121 VanDerWaalsContact C-N 3.26Å; L119-I121 PolarHBondContact O-N 3.36Å; L119-S122 WeakPolarHBondContact O-CA 3.15Å; L119-S122 WeakPolarHBondContact O-CB 3.38Å; L119-S122 PolarHBondContact O-N 3.36Å; L119-S122 VanDerWaalsContact O-N 3.07Å; L119-E123 HydrophobicContact CD1-CG 4.08Å; L119-E123 HydrophobicContact CG-CG 4.31Å; L119-E123 WeakPolarHBondContact CG-OE1 3.33Å; L119-E123 WeakPolarHBondContact O-CG 3.26Å; L119-E123 PolarHBondContact O-N 3.45Å
120H84.7Confident81.2Confident52 Ų5259.4 Ų59.424%0.24134%0.336CS..Hα-helixtrans-63.4-31.2179.9174.1-107.5000112.5N118 A124 Y155 F157N118-H120 PolarHBondContact O-N 3.19Å; N118-H120 PolarHBondContact OD1-N 3.4Å; H120-A124 VanDerWaalsContact O-CB 3.23Å; H120-A124 WeakPolarHBondContact O-CB 3.4Å; H120-A124 PolarHBondContact O-N 3.12Å; H120-A124 VanDerWaalsContact O-N 3.11Å; H120-Y155 VanDerWaalsContact CE1-CB 3.48Å; H120-Y155 WeakPolarHBondContact CE1-CB 3.48Å; H120-Y155 PolarHBondContact CE1-O 3.45Å; H120-F157 AromaticContact CE1-CE1 3.35Å; H120-F157 WeakPolarHBondContact CE1-CE1 3.24Å; H120-F157 AromaticContact CE1-CZ 3.55Å; H120-F157 AromaticContact ND1-CE1 3.49Å; H120-F157 WeakPolarHBondContact ND1-CE1 3.3Å
121I87.4Confident79.6Confident15 Ų1559.1 Ų59.18%0.07733%0.327CS..Hα-helixtrans-71.8-40.9174.9-49.3-171.3000110.1L116 N118 L119 W125 F157 I169 Y172L116-I121 HydrophobicContact CD2-CG2 3.99Å; N118-I121 HydrophobicContact CB-CB 4.43Å; N118-I121 HydrophobicContact CB-CD1 3.86Å; N118-I121 HydrophobicContact CB-CG1 3.82Å; N118-I121 WeakPolarHBondContact O-CA 2.93Å; N118-I121 WeakPolarHBondContact O-CB 3.36Å; N118-I121 PolarHBondContact O-N 2.87Å; L119-I121 VanDerWaalsContact C-N 3.26Å; L119-I121 PolarHBondContact O-N 3.36Å; I121-W125 VanDerWaalsContact O-CB 3.27Å; I121-W125 WeakPolarHBondContact O-CB 3.47Å; I121-W125 PolarHBondContact O-N 2.78Å; I121-F157 HydrophobicContact CG1-CD1 4.1Å; I121-I169 HydrophobicContact CG2-CD1 3.57Å; I121-Y172 HydrophobicContact CD1-CE1 4.07Å; I121-Y172 HydrophobicContact CG2-CD1 4.32Å; I121-Y172 HydrophobicContact CG2-CE1 3.82Å
122S86.9Confident77.6Confident32 Ų3261.1 Ų61.122%0.22434%0.343CS..Hα-helixtrans-64.5-49.4176.1-166.80000112.3N118 L119 A124 W125 I126N118-S122 PolarHBondContact O-N 2.87Å; L119-S122 WeakPolarHBondContact O-CA 3.15Å; L119-S122 WeakPolarHBondContact O-CB 3.38Å; L119-S122 PolarHBondContact O-N 3.36Å; L119-S122 VanDerWaalsContact O-N 3.07Å; S122-A124 VanDerWaalsContact C-N 3.32Å; S122-A124 PolarHBondContact O-N 2.87Å; S122-W125 PolarHBondContact O-N 3.2Å; S122-W125 VanDerWaalsContact O-N 3.15Å; S122-I126 VanDerWaalsContact O-CG1 3.28Å; S122-I126 WeakPolarHBondContact O-CG1 3.42Å; S122-I126 PolarHBondContact O-N 2.88Å
123E86.4Confident75.2Confident66 Ų6665.3 Ų65.331%0.30837%0.369SS..Hα-helixtrans-57.4-43.6175.6-70.7171.6168.900111.7L119 I126 G127 Q128 T129L119-E123 HydrophobicContact CD1-CG 4.08Å; L119-E123 HydrophobicContact CG-CG 4.31Å; L119-E123 WeakPolarHBondContact CG-OE1 3.33Å; L119-E123 WeakPolarHBondContact O-CG 3.26Å; L119-E123 PolarHBondContact O-N 3.45Å; E123-I126 PolarHBondContact O-N 3.23Å; E123-G127 PolarHBondContact O-N 3.17Å; E123-Q128 HydrophobicContact CB-CB 4.47Å; E123-Q128 PolarHBondContact O-N 3.45Å; E123-T129 HydrophobicContact CB-CG2 3.91Å
124A87.9Confident72.8Confident2 Ų264.9 Ų64.92%0.01736%0.363CS..Hα-helixtrans-68.3-35.9177.400000113H120 S122 G127 T129 F157 I169H120-A124 VanDerWaalsContact O-CB 3.23Å; H120-A124 WeakPolarHBondContact O-CB 3.4Å; H120-A124 PolarHBondContact O-N 3.12Å; H120-A124 VanDerWaalsContact O-N 3.11Å; S122-A124 VanDerWaalsContact C-N 3.32Å; S122-A124 PolarHBondContact O-N 2.87Å; A124-G127 PolarHBondContact O-N 2.9Å; A124-T129 WeakPolarHBondContact CA-OG1 3.2Å; A124-T129 HydrophobicContact CB-CG2 3.96Å; A124-T129 WeakPolarHBondContact CB-OG1 3.4Å; A124-F157 HydrophobicContact CB-CE1 3.71Å; A124-F157 HydrophobicContact CB-CZ 3.51Å; A124-I169 HydrophobicContact CB-CB 4.03Å; A124-I169 HydrophobicContact CB-CD1 4.31Å; A124-I169 HydrophobicContact CB-CG1 4.2Å; A124-I169 HydrophobicContact CB-CG2 4.46Å
125W89.7Confident71Confident4 Ų466.2 Ų66.22%0.01538%0.379CS..Hα-helixtrans-69.8-38.7176177.5-104.4000112.7P69 R105 L108 V112 L116 I121 S122 G127 I169 Y170 I173P69-W125 WeakPolarHBondContact CG-O 3.24Å; R105-W125 HydrophobicContact CB-CZ2 4.02Å; R105-W125 HydrophobicContact CG-CH2 4.29Å; R105-W125 HydrophobicContact CG-CZ2 4.07Å; R105-W125 PolarHBondContact NH1-O 3.38Å; L108-W125 HydrophobicContact CB-CH2 4.09Å; L108-W125 HydrophobicContact CB-CZ2 4.3Å; L108-W125 HydrophobicContact CD1-CH2 4.2Å; V112-W125 HydrophobicContact CG1-CH2 4.24Å; V112-W125 HydrophobicContact CG1-CZ2 4.4Å; V112-W125 HydrophobicContact CG2-CZ2 3.89Å; L116-W125 VanDerWaalsContact CD1-CD1 3.49Å; L116-W125 HydrophobicContact CD1-CG 4.04Å; L116-W125 HydrophobicContact CD2-CB 3.69Å; L116-W125 HydrophobicContact CD2-CD2 4.39Å; L116-W125 HydrophobicContact CD2-CG 3.77Å; I121-W125 VanDerWaalsContact O-CB 3.27Å; I121-W125 WeakPolarHBondContact O-CB 3.47Å; I121-W125 PolarHBondContact O-N 2.78Å; S122-W125 PolarHBondContact O-N 3.2Å; S122-W125 VanDerWaalsContact O-N 3.15Å; W125-G127 VanDerWaalsContact C-N 3.28Å; W125-I169 HydrophobicContact CB-CG1 4.21Å; W125-I169 HydrophobicContact CE3-CG1 4.2Å; W125-Y170 HydrophobicContact CE3-CD1 4.2Å; W125-Y170 HydrophobicContact CE3-CE1 4.01Å; W125-Y170 AromaticContact CZ3-CD1 3.93Å; W125-Y170 HydrophobicContact CZ3-CD1 3.93Å; W125-Y170 AromaticContact CZ3-CE1 3.85Å; W125-Y170 HydrophobicContact CZ3-CE1 3.85Å; W125-I173 HydrophobicContact CE3-CG1 3.95Å; W125-I173 HydrophobicContact CH2-CG2 4.46Å; W125-I173 HydrophobicContact CZ3-CB 4.31Å; W125-I173 HydrophobicContact CZ3-CG1 3.97Å; W125-I173 HydrophobicContact CZ3-CG2 4.02Å
126I87.3Confident68.9Low87 Ų8772.9 Ų72.945%0.44641%0.414SS..Hα-helixtrans-69.5-29.7172.6-64.1165.7000110.5R105 S122 E123 Q128R105-I126 PolarHBondContact NH1-O 3.32Å; S122-I126 VanDerWaalsContact O-CG1 3.28Å; S122-I126 WeakPolarHBondContact O-CG1 3.42Å; S122-I126 PolarHBondContact O-N 2.88Å; E123-I126 PolarHBondContact O-N 3.23Å; I126-Q128 HydrophobicContact CG2-CG 3.99Å
127G83.2Confident66.9Low35 Ų3575.8 Ų75.836%0.36143%0.427SS..THydrogen-bonded Turntrans100.316.5177.400000114.2E123 A124 W125E123-G127 PolarHBondContact O-N 3.17Å; A124-G127 PolarHBondContact O-N 2.9Å; W125-G127 VanDerWaalsContact C-N 3.28Å
128Q69.8Low65.1Low130 Ų13077.7 Ų77.761%0.60742%0.422SS*.  trans-78.2-24.3179.9-65.8178.9-5.100112.7E123 I126 V130E123-Q128 HydrophobicContact CB-CB 4.47Å; E123-Q128 PolarHBondContact O-N 3.45Å; I126-Q128 HydrophobicContact CG2-CG 3.99Å; Q128-V130 PolarHBondContact O-N 2.98Å
129T61Low62.8Low48 Ų4879.2 Ų79.229%0.29443%0.43SS..SBendtrans-72.498.4173.5630000110.6E123 A124 K131E123-T129 HydrophobicContact CB-CG2 3.91Å; A124-T129 WeakPolarHBondContact CA-OG1 3.2Å; A124-T129 HydrophobicContact CB-CG2 3.96Å; A124-T129 WeakPolarHBondContact CB-OG1 3.4Å; T129-K131 PolarHBondContact O-N 3.2Å
130V48.1Very low60.7Low134 Ų13482 Ų8281%0.81243%0.433SS*.  trans-66116.1179.9-177.40000110.7Q128Q128-V130 PolarHBondContact O-N 2.98Å
131K50.5Low58.6Low70 Ų7083.8 Ų83.830%0.30444%0.442SS..  trans-115.8112.6156.9-71.9-171.9179.8-178.40107.3T129 T133 T167 Y168T129-K131 PolarHBondContact O-N 3.2Å; K131-T133 PolarHBondContact O-N 2.66Å; K131-T167 PolarHBondContact NZ-O 3.36Å; K131-Y168 HydrophobicContact CD-CD1 4.27Å; K131-Y168 HydrophobicContact CD-CE1 3.91Å
132S37.5Very low56.5Low64 Ų6491 Ų9145%0.44848%0.475SS..  trans-58.3114.4-169.2-171.10000111.9N134S132-N134 VanDerWaalsContact C-N 3.29Å; S132-N134 PolarHBondContact O-N 3.01Å
133T35.8Very low54.3Low87 Ų8798.1 Ų98.153%0.53450%0.503SS..  trans-90.749.1-177.539.30000112.1E71 K131E71-T133 HydrophobicContact CB-CG2 3.87Å; K131-T133 PolarHBondContact O-N 2.66Å
134N34.9Very low52.5Low81 Ų81100 Ų10043%0.43352%0.518SS..  trans-146.2114.9167.6-139.5-32.6000113.1S132 L136 Q137S132-N134 VanDerWaalsContact C-N 3.29Å; S132-N134 PolarHBondContact O-N 3.01Å; N134-L136 PolarHBondContact O-N 2.97Å; N134-Q137 HydrophobicContact CB-CB 3.82Å; N134-Q137 PolarHBondContact O-N 2.96Å; N134-Q137 VanDerWaalsContact O-N 3.12Å
135V43.7Very low50Low134 Ų134104.8 Ų104.881%0.81254%0.543SS*.THydrogen-bonded Turntrans-66.8-19179.3178.70000111.6
136L40.3Very low47.7Very low149 Ų149110.2 Ų110.278%0.7858%0.577SS**THydrogen-bonded Turntrans-89.3-5.5175.8-61.9175.9000114.3N134N134-L136 PolarHBondContact O-N 2.97Å
137Q42Very low45.4Very low84 Ų84114.7 Ų114.739%0.39360%0.596SS.*THydrogen-bonded Turntrans-103-17.3-174.3-170.6160.4-31.700113.7N134 D139 Y140 E141N134-Q137 HydrophobicContact CB-CB 3.82Å; N134-Q137 PolarHBondContact O-N 2.96Å; N134-Q137 VanDerWaalsContact O-N 3.12Å; Q137-D139 VanDerWaalsContact C-N 3.32Å; Q137-D139 PolarHBondContact O-N 2.83Å; Q137-Y140 PolarHBondContact O-N 2.9Å; Q137-Y140 VanDerWaalsContact O-N 3.15Å; Q137-E141 HydrophobicContact CG-CG 4Å; Q137-E141 PolarHBondContact NE2-OE1 3.05Å; Q137-E141 PolarHBondContact O-N 2.65Å; Q137-E141 VanDerWaalsContact O-N 3.07Å
138K42.1Very low43.1Very low144 Ų144120.5 Ų120.563%0.62661%0.611SS**Hα-helixtrans-52-49.8173.7-90.4-166.2162.5-157.90112.6Y140 E141 E142K138-Y140 PolarHBondContact O-N 2.88Å; K138-Y140 VanDerWaalsContact O-N 3.11Å; K138-E141 PolarHBondContact O-N 2.83Å; K138-E142 WeakPolarHBondContact O-CB 3.41Å; K138-E142 PolarHBondContact O-N 3.08Å
139D36.5Very low41.3Very low123 Ų123119.9 Ų119.966%0.65862%0.621SS**Hα-helixtrans-65.6-16.3-175.3-56.74000112.8Q137Q137-D139 VanDerWaalsContact C-N 3.32Å; Q137-D139 PolarHBondContact O-N 2.83Å
140Y38.5Very low40.1Very low181 Ų181124.3 Ų124.371%0.7164%0.642SS**Hα-helixtrans-97-39.7177-116.6-91.5000112.9Q137 K138 F143 V144Q137-Y140 PolarHBondContact O-N 2.9Å; Q137-Y140 VanDerWaalsContact O-N 3.15Å; K138-Y140 PolarHBondContact O-N 2.88Å; K138-Y140 VanDerWaalsContact O-N 3.11Å; Y140-F143 PolarHBondContact O-N 3.26Å; Y140-V144 WeakPolarHBondContact O-CG2 3.32Å
141E41.9Very low39.3Very low89 Ų89124.1 Ų124.142%0.41664%0.636SS.*Hα-helixtrans-71.3-31.8-178.8-71178.716400112.4Q137 K138 F143Q137-E141 HydrophobicContact CG-CG 4Å; Q137-E141 PolarHBondContact NE2-OE1 3.05Å; Q137-E141 PolarHBondContact O-N 2.65Å; Q137-E141 VanDerWaalsContact O-N 3.07Å; K138-E141 PolarHBondContact O-N 2.83Å; E141-F143 VanDerWaalsContact C-N 3.28Å; E141-F143 PolarHBondContact O-N 2.94Å
142E43.7Very low38.7Very low168 Ų168126.3 Ų126.379%0.78566%0.656SS**Hα-helixtrans-71.9-17.4178.9-162.1157.3-133.600113.3K138K138-E142 WeakPolarHBondContact O-CB 3.41Å; K138-E142 PolarHBondContact O-N 3.08Å
143F40.3Very low39Very low181 Ų181128 Ų12879%0.79466%0.659SS**Hα-helixtrans-95.4-17.6178.1-99.5-87.8000115.2Y140 E141Y140-F143 PolarHBondContact O-N 3.26Å; E141-F143 VanDerWaalsContact C-N 3.28Å; E141-F143 PolarHBondContact O-N 2.94Å
144V47.3Very low40.1Very low104 Ų104131.9 Ų131.963%0.6367%0.666SS**Hα-helixtrans-105.6-25.4-169.1178.60000113.5Y140Y140-V144 WeakPolarHBondContact O-CG2 3.32Å
145N37.2Very low41.9Very low103 Ų103135.8 Ų135.855%0.55168%0.675SS**  trans-109.553.7-173.3-88.4-62.8000114.7H147 K148N145-H147 PolarHBondContact O-N 2.81Å; N145-K148 PolarHBondContact O-N 2.94Å
146V41.2Very low43.9Very low118 Ų118134.4 Ų134.472%0.71566%0.659SS**THydrogen-bonded Turntrans-56.4-17.2179.5-178.80000114.1
147H37.4Very low46.2Very low182 Ų182127.7 Ų127.784%0.84362%0.623SS**THydrogen-bonded Turntrans-112.620.8-177.8-83.1-74.6000116.1N145N145-H147 PolarHBondContact O-N 2.81Å
148K36.7Very low48.5Very low157 Ų157128.5 Ų128.568%0.68363%0.627SS**  trans-119.948.5169.4-86.7-170.3174.6-179.60114.1N145 L150N145-K148 PolarHBondContact O-N 2.94Å; K148-L150 PolarHBondContact O-N 3.47Å
149S30.3Very low50.8Low117 Ų117121.7 Ų121.782%0.81860%0.598SS**  trans-73.144.9165.465.70000112.9
150L35.8Very low53.2Low140 Ų140119.7 Ų119.773%0.73359%0.593SS**  trans-85.2126170.6-88.9156.6000107.9K148 T152K148-L150 PolarHBondContact O-N 3.47Å; L150-T152 PolarHBondContact O-N 2.96Å
151N31.8Very low55.4Low131 Ų131113.8 Ų113.870%0.70157%0.571SS**  trans-43.2104-174.4-76.823.9000113.1D153N151-D153 WeakPolarHBondContact CB-OD2 3.32Å; N151-D153 PolarHBondContact ND2-OD2 3.01Å; N151-D153 PolarHBondContact O-N 3.49Å
152T38.8Very low57.7Low116 Ų116111.2 Ų111.271%0.71256%0.563SS**  trans-81.460.1154.6380000108.2L150 Y154L150-T152 PolarHBondContact O-N 2.96Å; T152-Y154 WeakPolarHBondContact O-CD2 3.35Å; T152-Y154 PolarHBondContact O-N 2.84Å
153D43.8Very low59.9Low98 Ų98108.5 Ų108.552%0.52455%0.55SS..  trans-57.9113162.9-82.5-49.4000106.7N151 Y155N151-D153 WeakPolarHBondContact CB-OD2 3.32Å; N151-D153 PolarHBondContact ND2-OD2 3.01Å; N151-D153 PolarHBondContact O-N 3.49Å; D153-Y155 VanDerWaalsContact C-N 3.27Å; D153-Y155 WeakPolarHBondContact O-CD2 3.45Å; D153-Y155 PolarHBondContact O-N 2.77Å
154Y59.1Low62.2Low169 Ų169104 Ų10466%0.66353%0.531SS*.  trans-71.384.2-172.9-80.4-106.3000109.5T152 K156T152-Y154 WeakPolarHBondContact O-CD2 3.35Å; T152-Y154 PolarHBondContact O-N 2.84Å; Y154-K156 PolarHBondContact O-N 3.25Å
155Y71.2Confident64.3Low163 Ų163104.2 Ų104.264%0.63953%0.525SS*.  trans-54.8103.2173-71-71.3000109.7H120 D153H120-Y155 VanDerWaalsContact CE1-CB 3.48Å; H120-Y155 WeakPolarHBondContact CE1-CB 3.48Å; H120-Y155 PolarHBondContact CE1-O 3.45Å; D153-Y155 VanDerWaalsContact C-N 3.27Å; D153-Y155 WeakPolarHBondContact O-CD2 3.45Å; D153-Y155 PolarHBondContact O-N 2.77Å
156K86Confident66.8Low106 Ų106100.4 Ų100.446%0.46150%0.504SS..  trans-78.1145.4173.1-57179.4-158.2155.70108.9Y154 E165 F166Y154-K156 PolarHBondContact O-N 3.25Å; K156-E165 HydrophobicContact CB-CB 4.32Å; K156-E165 HydrophobicContact CD-CB 3.79Å; K156-E165 VanDerWaalsContact CD-CD 3.45Å; K156-E165 HydrophobicContact CD-CG 4.13Å; K156-E165 WeakPolarHBondContact CD-OE1 3.44Å; K156-E165 WeakPolarHBondContact CD-OE2 3.47Å; K156-E165 IonicContact NZ-OE1 2.64Å; K156-E165 PolarHBondContact NZ-OE1 2.69Å; K156-E165 IonicContact NZ-OE2 3.43Å; K156-E165 PolarHBondContact NZ-OE2 3.3Å; K156-F166 CarbonylContact C-O 3.55Å; K156-F166 VanDerWaalsContact CA-O 3.32Å; K156-F166 WeakPolarHBondContact CA-O 3.41Å; K156-F166 WeakPolarHBondContact CB-O 3.3Å
157F89.2Confident69.2Low7 Ų797 Ų973%0.03148%0.484CS..EExtended strand (participates in β ladder)trans-80.4124.3169-49.2-79.6000108H120 I121 A124 E165 F166 I169 Y172H120-F157 AromaticContact CE1-CE1 3.35Å; H120-F157 WeakPolarHBondContact CE1-CE1 3.24Å; H120-F157 AromaticContact CE1-CZ 3.55Å; H120-F157 AromaticContact ND1-CE1 3.49Å; H120-F157 WeakPolarHBondContact ND1-CE1 3.3Å; I121-F157 HydrophobicContact CG1-CD1 4.1Å; A124-F157 HydrophobicContact CB-CE1 3.71Å; A124-F157 HydrophobicContact CB-CZ 3.51Å; F157-E165 CarbonylContact O-C 3.54Å; F157-E165 WeakPolarHBondContact O-CA 3.28Å; F157-F166 HydrophobicContact CB-CB 4.42Å; F157-F166 WeakPolarHBondContact CD2-O 3.45Å; F157-F166 PolarHBondContact N-O 3.07Å; F157-F166 WeakPolarHBondContact O-CD2 3.39Å; F157-F166 PolarHBondContact O-N 3.45Å; F157-I169 HydrophobicContact CD1-CD1 4.23Å; F157-I169 HydrophobicContact CE1-CD1 4.15Å; F157-I169 HydrophobicContact CE2-CB 4.31Å; F157-I169 HydrophobicContact CZ-CB 4.25Å; F157-Y172 HydrophobicContact CB-CD1 4.13Å; F157-Y172 HydrophobicContact CB-CD2 3.55Å; F157-Y172 HydrophobicContact CB-CE2 4.19Å; F157-Y172 HydrophobicContact CB-CG 3.51Å; F157-Y172 HydrophobicContact CG-CG 4.3Å
158Q90.6Very high71.7Confident101 Ų10190.8 Ų90.847%0.47245%0.453SS..EExtended strand (participates in β ladder)trans-113131.2180-166.4177.839.100111.4S160 H163 E164 E165 Y172Q158-S160 PolarHBondContact O-N 2.86Å; Q158-H163 PolarHBondContact NE2-O 2.81Å; Q158-E164 WeakPolarHBondContact CA-O 3.4Å; Q158-E165 HydrophobicContact CG-CG 4.46Å; Q158-Y172 WeakPolarHBondContact O-CE2 3.44Å
159C90.1Very high74.4Confident2 Ų283.5 Ų83.51%0.01442%0.421CS..  trans-68.1118.2174.8178.40000110.3K161 C162 H163 E164 F166 H175C159-K161 PolarHBondContact O-N 2.87Å; C159-C162 VanDerWaalsContact SG-SG 3.67Å; C159-H163 WeakPolarHBondContact O-CA 2.99Å; C159-H163 PolarHBondContact O-N 3.18Å; C159-E164 PolarHBondContact N-O 3.1Å; C159-F166 HydrophobicContact CB-CE2 4.47Å; C159-H175 VanDerWaalsContact SG-CD2 3.59Å; C159-H175 PolarHBondContact SG-NE2 3.35Å
160S86.5Confident77.4Confident81 Ų8177.9 Ų77.957%0.56638%0.382SS*.THydrogen-bonded Turntrans-60.9-18.2-179.354.90000114.3Q158Q158-S160 PolarHBondContact O-N 2.86Å
161K85.6Confident80.1Confident57 Ų5771.4 Ų71.425%0.24835%0.349CS..THydrogen-bonded Turntrans-99.1-46.5-173.4-54.8-175.9-174.5174.30112.3E114 C159 K182E114-K161 IonicContact OE1-NZ 3.25Å; E114-K161 PolarHBondContact OE1-NZ 3.3Å; C159-K161 PolarHBondContact O-N 2.87Å; K161-K182 HydrophobicContact CB-CB 3.91Å; K161-K182 HydrophobicContact CB-CD 4.35Å; K161-K182 WeakPolarHBondContact O-CD 3.31Å; K161-K182 WeakPolarHBondContact O-CE 3.39Å; K161-K182 PolarHBondContact O-NZ 3.47Å
162C89.6Confident83Confident35 Ų3565.6 Ų65.624%0.23632%0.317CS..THydrogen-bonded Turntrans-108.8-7.8179.973.40000115.4C159 E164 H175 K182C159-C162 VanDerWaalsContact SG-SG 3.67Å; C162-E164 PolarHBondContact O-N 3.29Å; C162-H175 PolarHBondContact SG-CE1 2.78Å; C162-H175 PolarHBondContact SG-NE2 2.82Å; C162-K182 HydrophobicContact CB-CD 4.46Å
163H89Confident85.5Confident111 Ų11160.1 Ų60.151%0.51428%0.283SS..  trans66.711.3-178.9-46.5-67.8000116.2Q158 C159Q158-H163 PolarHBondContact NE2-O 2.81Å; C159-H163 WeakPolarHBondContact O-CA 2.99Å; C159-H163 PolarHBondContact O-N 3.18Å
164E88.9Confident87.6Confident87 Ų8755.4 Ų55.441%0.40726%0.258SS..  trans-57.7138.4165.9-78.4170.6-132.100111.3Q158 C159 C162 F166 H175Q158-E164 WeakPolarHBondContact CA-O 3.4Å; C159-E164 PolarHBondContact N-O 3.1Å; C162-E164 PolarHBondContact O-N 3.29Å; E164-F166 HydrophobicContact CB-CE2 3.76Å; E164-F166 HydrophobicContact CB-CZ 3.79Å; E164-F166 WeakPolarHBondContact O-CE2 3.33Å; E164-H175 IonicContact OE1-CE1 3.1Å; E164-H175 PolarHBondContact OE1-CE1 3.18Å; E164-H175 VanDerWaalsContact OE1-CE1 3.29Å; E164-H175 IonicContact OE1-ND1 2.88Å; E164-H175 IonicContact OE2-CE1 4Å; E164-H175 PolarHBondContact OE2-CE1 3.06Å; E164-H175 IonicContact OE2-CG 2.84Å; E164-H175 IonicContact OE2-ND1 3.29Å; E164-H175 PolarHBondContact OE2-ND1 3.21Å
165E90.9Very high89.1Confident107 Ų10747.6 Ų47.650%0.523%0.228SC..EExtended strand (participates in β ladder)trans-105.3146.2179.8-55.6178.7124.600111.9K156 F157 Q158K156-E165 HydrophobicContact CB-CB 4.32Å; K156-E165 HydrophobicContact CD-CB 3.79Å; K156-E165 VanDerWaalsContact CD-CD 3.45Å; K156-E165 HydrophobicContact CD-CG 4.13Å; K156-E165 WeakPolarHBondContact CD-OE1 3.44Å; K156-E165 WeakPolarHBondContact CD-OE2 3.47Å; K156-E165 IonicContact NZ-OE1 2.64Å; K156-E165 PolarHBondContact NZ-OE1 2.69Å; K156-E165 IonicContact NZ-OE2 3.43Å; K156-E165 PolarHBondContact NZ-OE2 3.3Å; F157-E165 CarbonylContact O-C 3.54Å; F157-E165 WeakPolarHBondContact O-CA 3.28Å; Q158-E165 HydrophobicContact CG-CG 4.46Å
166F91.2Very high89.9Confident23 Ų2339.8 Ų39.810%0.10120%0.197CC..EExtended strand (participates in β ladder)trans-135.3140.2179.4-54.6-89.8000110.9K156 F157 C159 E164 P171 Y172 H175K156-F166 CarbonylContact C-O 3.55Å; K156-F166 VanDerWaalsContact CA-O 3.32Å; K156-F166 WeakPolarHBondContact CA-O 3.41Å; K156-F166 WeakPolarHBondContact CB-O 3.3Å; F157-F166 HydrophobicContact CB-CB 4.42Å; F157-F166 WeakPolarHBondContact CD2-O 3.45Å; F157-F166 PolarHBondContact N-O 3.07Å; F157-F166 WeakPolarHBondContact O-CD2 3.39Å; F157-F166 PolarHBondContact O-N 3.45Å; C159-F166 HydrophobicContact CB-CE2 4.47Å; E164-F166 HydrophobicContact CB-CE2 3.76Å; E164-F166 HydrophobicContact CB-CZ 3.79Å; E164-F166 WeakPolarHBondContact O-CE2 3.33Å; F166-P171 HydrophobicContact CD1-CB 3.81Å; F166-Y172 AromaticContact CD2-CD2 3.89Å; F166-Y172 HydrophobicContact CD2-CD2 3.89Å; F166-Y172 HydrophobicContact CD2-CG 4.45Å; F166-Y172 HydrophobicContact CE2-CD2 4.42Å; F166-H175 HydrophobicContact CE1-CB 3.9Å; F166-H175 HydrophobicContact CE2-CB 4Å; F166-H175 AromaticContact CE2-CG 3.91Å; F166-H175 HydrophobicContact CZ-CB 3.4Å; F166-H175 VanDerWaalsContact CZ-CB 3.4Å; F166-H175 AromaticContact CZ-CG 3.41Å; F166-H175 VanDerWaalsContact CZ-CG 3.41Å; F166-H175 AromaticContact CZ-ND1 3.61Å
167T90.3Very high89.8Confident48 Ų4834.9 Ų34.929%0.29418%0.176SC..SBendtrans-80.4-23.5175.5-44.60000112.1D35 K131D35-T167 WeakPolarHBondContact OD1-CA 3.49Å; D35-T167 WeakPolarHBondContact OD1-CB 3.28Å; D35-T167 PolarHBondContact OD1-N 3.04Å; D35-T167 WeakPolarHBondContact OD2-CB 3.47Å; D35-T167 PolarHBondContact OD2-N 3.06Å; D35-T167 VanDerWaalsContact OD2-N 3.15Å; D35-T167 PolarHBondContact OD2-OG1 2.95Å; K131-T167 PolarHBondContact NZ-O 3.36Å
168Y91.5Very high89.3Confident51 Ų5136.6 Ų36.620%0.218%0.183CC..SBendtrans-130.6154.8-176.4-57.8-90000113.3D35 R67 C68 K131 P171 Y172D35-Y168 WeakPolarHBondContact OD1-CD2 3.39Å; D35-Y168 PolarHBondContact OD1-N 2.77Å; R67-Y168 HydrophobicContact CB-CD1 4.07Å; R67-Y168 HydrophobicContact CB-CD2 4.12Å; R67-Y168 HydrophobicContact CB-CG 3.72Å; R67-Y168 WeakPolarHBondContact O-CB 3.49Å; C68-Y168 HydrophobicContact CB-CD1 4.32Å; K131-Y168 HydrophobicContact CD-CD1 4.27Å; K131-Y168 HydrophobicContact CD-CE1 3.91Å; Y168-P171 WeakPolarHBondContact O-CD 3.38Å; Y168-Y172 PolarHBondContact O-N 3.4Å
169I92.5Very high88.8Confident3 Ų334.7 Ų34.72%0.01517%0.173CC..Hα-helixtrans-72.3-40.6-170.1-175.964.6000114.3R67 C68 I121 A124 W125 F157 Y172 I173R67-I169 PolarHBondContact O-N 2.91Å; C68-I169 HydrophobicContact CB-CG2 4.01Å; I121-I169 HydrophobicContact CG2-CD1 3.57Å; A124-I169 HydrophobicContact CB-CB 4.03Å; A124-I169 HydrophobicContact CB-CD1 4.31Å; A124-I169 HydrophobicContact CB-CG1 4.2Å; A124-I169 HydrophobicContact CB-CG2 4.46Å; W125-I169 HydrophobicContact CB-CG1 4.21Å; W125-I169 HydrophobicContact CE3-CG1 4.2Å; F157-I169 HydrophobicContact CD1-CD1 4.23Å; F157-I169 HydrophobicContact CE1-CD1 4.15Å; F157-I169 HydrophobicContact CE2-CB 4.31Å; F157-I169 HydrophobicContact CZ-CB 4.25Å; I169-Y172 HydrophobicContact CD1-CD1 4.05Å; I169-Y172 WeakPolarHBondContact O-CB 3.32Å; I169-Y172 PolarHBondContact O-N 2.75Å; I169-I173 HydrophobicContact CD1-CG1 4.07Å; I169-I173 HydrophobicContact CG1-CG1 4.26Å; I169-I173 WeakPolarHBondContact O-CG1 3.15Å; I169-I173 PolarHBondContact O-N 3.4Å
170Y93.8Very high88.5Confident0 Ų034.8 Ų34.80%017%0.174CC..Hα-helixtrans-69-41-179.1-62.4-16000112.5A66 R67 C68 P69 Q72 W102 W125 Y172 I173 S174A66-Y170 HydrophobicContact CB-CD2 4.14Å; A66-Y170 HydrophobicContact CB-CE2 4.2Å; A66-Y170 WeakPolarHBondContact O-CD2 3.47Å; R67-Y170 VanDerWaalsContact O-CB 3.26Å; R67-Y170 WeakPolarHBondContact O-CB 3.26Å; R67-Y170 PolarHBondContact O-N 3.32Å; C68-Y170 VanDerWaalsContact C-CE2 3.48Å; P69-Y170 HydrophobicContact CG-CE1 3.96Å; Q72-Y170 HydrophobicContact CB-CE2 4.38Å; Q72-Y170 PolarHBondContact OE1-OH 3Å; W102-Y170 HydrophobicContact CB-CD2 4.07Å; W102-Y170 HydrophobicContact CB-CE2 3.77Å; W102-Y170 AromaticContact CD1-CD1 3.91Å; W102-Y170 AromaticContact CD1-CD2 3.5Å; W102-Y170 AromaticContact CD1-CE1 3.72Å; W102-Y170 AromaticContact CD1-CE2 3.28Å; W102-Y170 AromaticContact CD1-CG 3.8Å; W102-Y170 AromaticContact CD1-CZ 3.37Å; W102-Y170 AromaticContact CD2-CD2 3.57Å; W102-Y170 HydrophobicContact CD2-CD2 3.57Å; W102-Y170 HydrophobicContact CD2-CE2 4.08Å; W102-Y170 AromaticContact CD2-CG 3.85Å; W102-Y170 HydrophobicContact CD2-CG 3.85Å; W102-Y170 AromaticContact CE2-CD2 3.85Å; W102-Y170 AromaticContact CE2-CG 3.62Å; W102-Y170 HydrophobicContact CE3-CD2 4.27Å; W102-Y170 AromaticContact CG-CD2 3.41Å; W102-Y170 HydrophobicContact CG-CD2 3.41Å; W102-Y170 VanDerWaalsContact CG-CD2 3.41Å; W102-Y170 AromaticContact CG-CE2 3.39Å; W102-Y170 HydrophobicContact CG-CE2 3.39Å; W102-Y170 HydrophobicContact CG-CG 4.01Å; W102-Y170 AromaticContact CG-CZ 3.98Å; W102-Y170 HydrophobicContact CZ2-CG 4.25Å; W102-Y170 AromaticContact NE1-CD1 3.52Å; W102-Y170 AromaticContact NE1-CD2 3.71Å; W102-Y170 AromaticContact NE1-CE1 3.72Å; W102-Y170 AromaticContact NE1-CE2 3.9Å; W102-Y170 AromaticContact NE1-CG 3.5Å; W102-Y170 AromaticContact NE1-CZ 3.87Å; W125-Y170 HydrophobicContact CE3-CD1 4.2Å; W125-Y170 HydrophobicContact CE3-CE1 4.01Å; W125-Y170 AromaticContact CZ3-CD1 3.93Å; W125-Y170 HydrophobicContact CZ3-CD1 3.93Å; W125-Y170 AromaticContact CZ3-CE1 3.85Å; W125-Y170 HydrophobicContact CZ3-CE1 3.85Å; Y170-Y172 VanDerWaalsContact C-N 3.34Å; Y170-Y172 PolarHBondContact O-N 3.21Å; Y170-I173 PolarHBondContact O-N 3.43Å; Y170-S174 WeakPolarHBondContact O-CB 3.3Å; Y170-S174 PolarHBondContact O-N 3.39Å
171P91.9Very high87.9Confident4 Ų438.9 Ų38.93%0.02618%0.184CC..Hα-helixtrans-56-43.5168.4-27.535.1000113.3T33 D35 R67 F166 Y168 S174 H175T33-P171 HydrophobicContact CG2-CB 4.46Å; T33-P171 HydrophobicContact CG2-CG 4.21Å; D35-P171 HydrophobicContact CB-CB 4.18Å; D35-P171 HydrophobicContact CB-CG 4.3Å; R67-P171 HydrophobicContact CB-CG 4.28Å; R67-P171 HydrophobicContact CG-CG 4.27Å; R67-P171 VanDerWaalsContact O-CD 3.3Å; R67-P171 WeakPolarHBondContact O-CD 3.38Å; F166-P171 HydrophobicContact CD1-CB 3.81Å; Y168-P171 WeakPolarHBondContact O-CD 3.38Å; P171-S174 PolarHBondContact O-N 3.44Å; P171-H175 WeakPolarHBondContact O-CB 3.46Å; P171-H175 PolarHBondContact O-N 3.12Å
172Y92.2Very high86.7Confident9 Ų942.2 Ų42.24%0.03520%0.199CC..Hα-helixtrans-61-53.1175.8167.7-101.7000112.6I121 F157 Q158 F166 Y168 I169 Y170 S174 H175 C176I121-Y172 HydrophobicContact CD1-CE1 4.07Å; I121-Y172 HydrophobicContact CG2-CD1 4.32Å; I121-Y172 HydrophobicContact CG2-CE1 3.82Å; F157-Y172 HydrophobicContact CB-CD1 4.13Å; F157-Y172 HydrophobicContact CB-CD2 3.55Å; F157-Y172 HydrophobicContact CB-CE2 4.19Å; F157-Y172 HydrophobicContact CB-CG 3.51Å; F157-Y172 HydrophobicContact CG-CG 4.3Å; Q158-Y172 WeakPolarHBondContact O-CE2 3.44Å; F166-Y172 AromaticContact CD2-CD2 3.89Å; F166-Y172 HydrophobicContact CD2-CD2 3.89Å; F166-Y172 HydrophobicContact CD2-CG 4.45Å; F166-Y172 HydrophobicContact CE2-CD2 4.42Å; Y168-Y172 PolarHBondContact O-N 3.4Å; I169-Y172 HydrophobicContact CD1-CD1 4.05Å; I169-Y172 WeakPolarHBondContact O-CB 3.32Å; I169-Y172 PolarHBondContact O-N 2.75Å; Y170-Y172 VanDerWaalsContact C-N 3.34Å; Y170-Y172 PolarHBondContact O-N 3.21Å; Y172-S174 VanDerWaalsContact C-N 3.31Å; Y172-S174 PolarHBondContact O-N 3.19Å; Y172-H175 PolarHBondContact O-N 2.9Å; Y172-C176 WeakPolarHBondContact CE2-SG 3.48Å; Y172-C176 WeakPolarHBondContact O-CB 3.37Å; Y172-C176 PolarHBondContact O-N 2.79Å; Y172-C176 PolarHBondContact O-SG 2.76Å
173I91.1Very high85.5Confident0 Ų040.8 Ų40.80%019%0.188CC..Hα-helixtrans-61.7-41.5177.9-68.4-61.2000110.6V112 W125 I169 Y170 H175 C176 L177V112-I173 HydrophobicContact CB-CD1 4.29Å; V112-I173 HydrophobicContact CG1-CD1 4.07Å; V112-I173 HydrophobicContact CG1-CG2 3.58Å; W125-I173 HydrophobicContact CE3-CG1 3.95Å; W125-I173 HydrophobicContact CH2-CG2 4.46Å; W125-I173 HydrophobicContact CZ3-CB 4.31Å; W125-I173 HydrophobicContact CZ3-CG1 3.97Å; W125-I173 HydrophobicContact CZ3-CG2 4.02Å; I169-I173 HydrophobicContact CD1-CG1 4.07Å; I169-I173 HydrophobicContact CG1-CG1 4.26Å; I169-I173 WeakPolarHBondContact O-CG1 3.15Å; I169-I173 PolarHBondContact O-N 3.4Å; Y170-I173 PolarHBondContact O-N 3.43Å; I173-H175 VanDerWaalsContact C-N 3.32Å; I173-H175 PolarHBondContact O-N 2.86Å; I173-C176 PolarHBondContact O-N 3.42Å; I173-L177 HydrophobicContact CG2-CD1 3.78Å; I173-L177 HydrophobicContact CG2-CG 4.23Å; I173-L177 WeakPolarHBondContact O-CB 3.46Å; I173-L177 WeakPolarHBondContact O-CG 3.26Å; I173-L177 PolarHBondContact O-N 2.94Å
174S89.3Confident83.6Confident0 Ų040.7 Ų40.70%020%0.196CC..Hα-helixtrans-64.2-36.4177.5-163.20000112.6A30 T33 Y170 P171 Y172 F178A30-S174 PolarHBondContact O-OG 3.07Å; T33-S174 WeakPolarHBondContact CB-OG 3.47Å; T33-S174 WeakPolarHBondContact OG1-CB 3.35Å; T33-S174 PolarHBondContact OG1-OG 3.37Å; Y170-S174 WeakPolarHBondContact O-CB 3.3Å; Y170-S174 PolarHBondContact O-N 3.39Å; P171-S174 PolarHBondContact O-N 3.44Å; Y172-S174 VanDerWaalsContact C-N 3.31Å; Y172-S174 PolarHBondContact O-N 3.19Å; S174-F178 WeakPolarHBondContact O-CB 3.44Å; S174-F178 PolarHBondContact O-N 3.21Å
175H89.4Confident81.9Confident4 Ų440.4 Ų40.42%0.01920%0.196CC..Iπ-helixtrans-65.9-53.9171.2170.799.2000110.3C159 C162 E164 F166 P171 Y172 I173 L177 F178 K179 C180C159-H175 VanDerWaalsContact SG-CD2 3.59Å; C159-H175 PolarHBondContact SG-NE2 3.35Å; C162-H175 PolarHBondContact SG-CE1 2.78Å; C162-H175 PolarHBondContact SG-NE2 2.82Å; E164-H175 IonicContact OE1-CE1 3.1Å; E164-H175 PolarHBondContact OE1-CE1 3.18Å; E164-H175 VanDerWaalsContact OE1-CE1 3.29Å; E164-H175 IonicContact OE1-ND1 2.88Å; E164-H175 IonicContact OE2-CE1 4Å; E164-H175 PolarHBondContact OE2-CE1 3.06Å; E164-H175 IonicContact OE2-CG 2.84Å; E164-H175 IonicContact OE2-ND1 3.29Å; E164-H175 PolarHBondContact OE2-ND1 3.21Å; F166-H175 HydrophobicContact CE1-CB 3.9Å; F166-H175 HydrophobicContact CE2-CB 4Å; F166-H175 AromaticContact CE2-CG 3.91Å; F166-H175 HydrophobicContact CZ-CB 3.4Å; F166-H175 VanDerWaalsContact CZ-CB 3.4Å; F166-H175 AromaticContact CZ-CG 3.41Å; F166-H175 VanDerWaalsContact CZ-CG 3.41Å; F166-H175 AromaticContact CZ-ND1 3.61Å; P171-H175 WeakPolarHBondContact O-CB 3.46Å; P171-H175 PolarHBondContact O-N 3.12Å; Y172-H175 PolarHBondContact O-N 2.9Å; I173-H175 VanDerWaalsContact C-N 3.32Å; I173-H175 PolarHBondContact O-N 2.86Å; H175-L177 VanDerWaalsContact C-N 3.27Å; H175-L177 PolarHBondContact O-N 2.81Å; H175-F178 PolarHBondContact O-N 3.39Å; H175-K179 PolarHBondContact O-N 3.27Å; H175-C180 WeakPolarHBondContact NE2-CB 3.25Å; H175-C180 PolarHBondContact NE2-SG 2.99Å; H175-C180 WeakPolarHBondContact O-CB 3.26Å; H175-C180 PolarHBondContact O-N 3.39Å
176C87.5Confident80.1Confident0 Ų036 Ų360%018%0.176CC..Iπ-helixtrans-62.6-31.2-174-720000113.5Y115 Y172 I173 Q183Y115-C176 HydrophobicContact CD1-CB 3.83Å; Y115-C176 HydrophobicContact CE1-CB 3.55Å; Y115-C176 HydrophobicContact CG-CB 4.47Å; Y115-C176 PolarHBondContact OH-O 3.22Å; Y115-C176 VanDerWaalsContact OH-O 3.11Å; Y172-C176 WeakPolarHBondContact CE2-SG 3.48Å; Y172-C176 WeakPolarHBondContact O-CB 3.37Å; Y172-C176 PolarHBondContact O-N 2.79Å; Y172-C176 PolarHBondContact O-SG 2.76Å; I173-C176 PolarHBondContact O-N 3.42Å; C176-Q183 WeakPolarHBondContact O-CG 3.27Å
177L84.2Confident77.6Confident3 Ų338.5 Ų38.52%0.01619%0.188CC..Iπ-helixtrans-85.4-51173.7-66.7-179.4000112.5L108 L111 V112 Y115 I173 H175 I186L108-L177 HydrophobicContact CD1-CD1 4.49Å; L108-L177 HydrophobicContact CD2-CD1 4.32Å; L111-L177 HydrophobicContact CB-CD2 4.16Å; V112-L177 HydrophobicContact CG1-CD1 4.02Å; Y115-L177 HydrophobicContact CE2-CD2 4.05Å; I173-L177 HydrophobicContact CG2-CD1 3.78Å; I173-L177 HydrophobicContact CG2-CG 4.23Å; I173-L177 WeakPolarHBondContact O-CB 3.46Å; I173-L177 WeakPolarHBondContact O-CG 3.26Å; I173-L177 PolarHBondContact O-N 2.94Å; H175-L177 VanDerWaalsContact C-N 3.27Å; H175-L177 PolarHBondContact O-N 2.81Å; L177-I186 HydrophobicContact CB-CD1 3.9Å; L177-I186 HydrophobicContact CD2-CD1 4.3Å; L177-I186 WeakPolarHBondContact O-CB 3.37Å; L177-I186 WeakPolarHBondContact O-CD1 3.36Å; L177-I186 WeakPolarHBondContact O-CG1 3.15Å
178F79.5Confident75Confident42 Ų4241.9 Ų41.918%0.18420%0.204CC..Iπ-helixtrans-117.6-15.7-159.4-50-68.9000116.6A30 F103 L108 S174 H175 I186A30-F178 HydrophobicContact CB-CB 4.06Å; A30-F178 HydrophobicContact CB-CD1 4.2Å; A30-F178 HydrophobicContact CB-CD2 3.52Å; A30-F178 HydrophobicContact CB-CE2 3.95Å; A30-F178 HydrophobicContact CB-CG 3.68Å; A30-F178 HydrophobicContact CB-CZ 4.45Å; F103-F178 HydrophobicContact CE2-CE2 4.08Å; F103-F178 HydrophobicContact CZ-CE2 4.28Å; F103-F178 HydrophobicContact CZ-CZ 4.34Å; L108-F178 HydrophobicContact CD2-CZ 4.37Å; S174-F178 WeakPolarHBondContact O-CB 3.44Å; S174-F178 PolarHBondContact O-N 3.21Å; H175-F178 PolarHBondContact O-N 3.39Å; F178-I186 HydrophobicContact CD1-CD1 3.75Å; F178-I186 HydrophobicContact CD1-CG2 4.1Å; F178-I186 HydrophobicContact CE1-CD1 3.57Å; F178-I186 HydrophobicContact CE1-CG2 4.46Å; F178-I186 HydrophobicContact CZ-CD1 4.45Å
179K80.4Confident72.5Confident61 Ų6141.5 Ų41.527%0.26521%0.205SC..Iπ-helixtrans-120.9-19.5-172.8-50.9-176.9172.7-172.10114.8A30 Q31 T33 H175 H181A30-K179 WeakPolarHBondContact O-CE 3.27Å; Q31-K179 WeakPolarHBondContact O-CE 3.34Å; Q31-K179 PolarHBondContact O-NZ 3.03Å; T33-K179 PolarHBondContact O-NZ 3.12Å; H175-K179 PolarHBondContact O-N 3.27Å; K179-H181 PolarHBondContact O-N 3.42Å
180C83.8Confident69.5Low4 Ų447.4 Ų47.43%0.02723%0.233CC..  trans-66.3117.9-175.4-1700000111.4H175 K182 Q183 Q187H175-C180 WeakPolarHBondContact NE2-CB 3.25Å; H175-C180 PolarHBondContact NE2-SG 2.99Å; H175-C180 WeakPolarHBondContact O-CB 3.26Å; H175-C180 PolarHBondContact O-N 3.39Å; C180-K182 PolarHBondContact O-N 2.92Å; C180-Q183 HydrophobicContact CB-CB 3.72Å; C180-Q183 WeakPolarHBondContact O-CB 3.49Å; C180-Q183 PolarHBondContact O-N 3.14Å; C180-Q187 PolarHBondContact O-NE2 2.7Å
181H72.4Confident66.5Low167 Ų16753.6 Ų53.677%0.77326%0.256SS*.THydrogen-bonded Turntrans-63.2-9.1177.5-63.995000114.1K179 Q187K179-H181 PolarHBondContact O-N 3.42Å; H181-Q187 PolarHBondContact O-NE2 2.96Å
182K61.9Low63.4Low128 Ų12858.6 Ų58.656%0.55728%0.282SS*.THydrogen-bonded Turntrans-110.814.4175.7-64.7173.8176.2-170.90113.5K161 C162 C180K161-K182 HydrophobicContact CB-CB 3.91Å; K161-K182 HydrophobicContact CB-CD 4.35Å; K161-K182 WeakPolarHBondContact O-CD 3.31Å; K161-K182 WeakPolarHBondContact O-CE 3.39Å; K161-K182 PolarHBondContact O-NZ 3.47Å; C162-K182 HydrophobicContact CB-CD 4.46Å; C180-K182 PolarHBondContact O-N 2.92Å
183Q64.3Low60.5Low4 Ų460.6 Ų60.62%0.01929%0.293CS..  trans-105.4108.7-177-179.169.42200112.8Y115 C176 C180 Q187Y115-Q183 PolarHBondContact OH-NE2 2.99Å; Y115-Q183 PolarHBondContact OH-OE1 3.3Å; Y115-Q183 VanDerWaalsContact OH-OE1 3.07Å; C176-Q183 WeakPolarHBondContact O-CG 3.27Å; C180-Q183 HydrophobicContact CB-CB 3.72Å; C180-Q183 WeakPolarHBondContact O-CB 3.49Å; C180-Q183 PolarHBondContact O-N 3.14Å; Q183-Q187 WeakPolarHBondContact O-CG 3.32Å; Q183-Q187 PolarHBondContact O-NE2 2.98Å
184T49.3Very low57.7Low110 Ų11068.1 Ų68.168%0.67533%0.327SS*.Hα-helixtrans-71.1-30.6-179.847.80000114.8I186 Q187T184-I186 VanDerWaalsContact C-N 3.31Å; T184-I186 PolarHBondContact O-N 3.14Å; T184-I186 VanDerWaalsContact O-N 3.14Å; T184-Q187 PolarHBondContact O-N 3.08Å
185I52.2Low55.1Low80 Ų8076.9 Ų76.941%0.4137%0.368SS..Hα-helixtrans-57.8-34.9-167.9-62.2179.2000114
186I53Low52.4Low15 Ų1582.6 Ų82.68%0.07740%0.395CS..Hα-helixtrans-125.64.5-176.8-39.9-170.5000112.9L177 F178 T184 N188 I189 L298L177-I186 HydrophobicContact CB-CD1 3.9Å; L177-I186 HydrophobicContact CD2-CD1 4.3Å; L177-I186 WeakPolarHBondContact O-CB 3.37Å; L177-I186 WeakPolarHBondContact O-CD1 3.36Å; L177-I186 WeakPolarHBondContact O-CG1 3.15Å; F178-I186 HydrophobicContact CD1-CD1 3.75Å; F178-I186 HydrophobicContact CD1-CG2 4.1Å; F178-I186 HydrophobicContact CE1-CD1 3.57Å; F178-I186 HydrophobicContact CE1-CG2 4.46Å; F178-I186 HydrophobicContact CZ-CD1 4.45Å; T184-I186 VanDerWaalsContact C-N 3.31Å; T184-I186 PolarHBondContact O-N 3.14Å; T184-I186 VanDerWaalsContact O-N 3.14Å; I186-N188 PolarHBondContact O-N 3.23Å; I186-N188 VanDerWaalsContact O-N 3.13Å; I186-I189 HydrophobicContact CG2-CB 4.18Å; I186-I189 HydrophobicContact CG2-CD1 3.3Å; I186-I189 HydrophobicContact CG2-CG1 3.58Å; I186-I189 PolarHBondContact O-N 3.34Å; I186-L298 HydrophobicContact CG2-CD2 4.46Å
187Q39.5Very low49.7Very low75 Ų7588.7 Ų88.735%0.3543%0.427SS..Hα-helixtrans-64-18.4176.9-89173.811.400114.1C180 H181 Q183 T184 I189 Q190C180-Q187 PolarHBondContact O-NE2 2.7Å; H181-Q187 PolarHBondContact O-NE2 2.96Å; Q183-Q187 WeakPolarHBondContact O-CG 3.32Å; Q183-Q187 PolarHBondContact O-NE2 2.98Å; T184-Q187 PolarHBondContact O-N 3.08Å; Q187-I189 PolarHBondContact O-N 2.81Å; Q187-Q190 WeakPolarHBondContact O-CG 3.14Å
188N35.3Very low47.1Very low120 Ų12097 Ų9764%0.64247%0.467SS*.THydrogen-bonded Turntrans-73-6.3171.6-78.3-6.6000114.4I186 Q190 Q302I186-N188 PolarHBondContact O-N 3.23Å; I186-N188 VanDerWaalsContact O-N 3.13Å; N188-Q190 PolarHBondContact O-N 2.62Å; N188-Q302 PolarHBondContact O-NE2 3.38Å
189I38.9Very low44.6Very low43 Ų43104.4 Ų104.422%0.22150%0.503CS..  trans-83.662.5167.9-50.9-168.8000109.3I186 Q187 L298 I301I186-I189 HydrophobicContact CG2-CB 4.18Å; I186-I189 HydrophobicContact CG2-CD1 3.3Å; I186-I189 HydrophobicContact CG2-CG1 3.58Å; I186-I189 PolarHBondContact O-N 3.34Å; Q187-I189 PolarHBondContact O-N 2.81Å; I189-L298 HydrophobicContact CD1-CB 3.69Å; I189-L298 HydrophobicContact CD1-CD2 3.51Å; I189-L298 HydrophobicContact CD1-CG 4.12Å; I189-I301 HydrophobicContact CG2-CB 4.33Å; I189-I301 HydrophobicContact CG2-CD1 3.42Å; I189-I301 VanDerWaalsContact CG2-CD1 3.42Å; I189-I301 HydrophobicContact CG2-CG1 4.42Å; I189-I301 HydrophobicContact CG2-CG2 3.97Å
190Q30.2Very low42.2Very low126 Ų126105.3 Ų105.359%0.58952%0.517SS*.  trans-128.1104.6175.5-84.5-155.130.400109.8Q187 N188Q187-Q190 WeakPolarHBondContact O-CG 3.14Å; N188-Q190 PolarHBondContact O-N 2.62Å
191W30.6Very low39.4Very low131 Ų131113.3 Ų113.350%0.49656%0.559SS.*SBendtrans66173.8173-51.972.2000115.4I301 K357 T361W191-I301 WeakPolarHBondContact O-CG2 3.39Å; W191-K357 HydrophobicContact CH2-CB 3.59Å; W191-K357 HydrophobicContact CH2-CD 4.08Å; W191-K357 HydrophobicContact CH2-CG 3.94Å; W191-K357 HydrophobicContact CZ2-CB 4.01Å; W191-K357 HydrophobicContact CZ2-CD 3.57Å; W191-K357 HydrophobicContact CZ2-CG 3.84Å; W191-K357 HydrophobicContact CZ3-CB 4.36Å; W191-T361 HydrophobicContact CH2-CG2 3.96Å; W191-T361 HydrophobicContact CZ3-CG2 3.8Å
192I27Very low37.4Very low109 Ų109113.7 Ų113.756%0.55956%0.562SS**  trans74.481.9-176-43.5168.5000114.7I301I192-I301 CarbonylContact O-C 3.54Å; I192-I301 VanDerWaalsContact O-CA 3.26Å; I192-I301 WeakPolarHBondContact O-CA 3.42Å
193N30.4Very low35.6Very low50 Ų50116.9 Ų116.927%0.26758%0.576SS.*  trans-177.8-0.9134.6-100.5-10.3000115.2H195 K300 N304N193-H195 PolarHBondContact O-N 2.72Å; N193-K300 WeakPolarHBondContact CB-O 3.39Å; N193-K300 VanDerWaalsContact ND2-C 3.31Å; N193-K300 PolarHBondContact ND2-O 2.96Å; N193-N304 PolarHBondContact OD1-ND2 3.06Å
194H33.9Very low34Very low158 Ų158122.7 Ų122.773%0.73161%0.614SS**THydrogen-bonded Turntrans-73.419.9179.9-144-47.5000115.1
195H34.4Very low32.9Very low184 Ų184124.4 Ų124.485%0.85262%0.617SS**THydrogen-bonded Turntrans-130.413.9-162.6-145.4-62.3000115.2N193N193-H195 PolarHBondContact O-N 2.72Å
196Q31.9Very low31.7Very low125 Ų125128.8 Ų128.858%0.58464%0.636SS**SBendtrans-145.913.1-172.2-147.6-166.233.300116.8N304Q196-N304 VanDerWaalsContact CD-ND2 3.32Å; Q196-N304 VanDerWaalsContact CD-OD1 3.27Å; Q196-N304 PolarHBondContact NE2-OD1 3.22Å; Q196-N304 PolarHBondContact OE1-ND2 3.31Å; Q196-N304 PolarHBondContact OE1-OD1 3.49Å; Q196-N304 VanDerWaalsContact OE1-OD1 3.09Å
197L31.6Very low30.5Very low128 Ų128133.6 Ų133.667%0.6766%0.661SS**  trans-124.167.6176.2-83.7166.5000111.1
198M29.5Very low29.8Very low176 Ų176136.1 Ų136.187%0.86768%0.682SS**SBendtrans-132.49.3166.8-72.4-80.793.300112.3
199E26.8Very low29.4Very low198 Ų198136 Ų13693%0.92568%0.681SS**SBendtrans-124.154.1-179.5-66.4-170.7145.600111.5
200S29.2Very low29.2Very low80 Ų80141.2 Ų141.256%0.55970%0.702SS**  trans-151.687169.561.80000110.2E202S200-E202 VanDerWaalsContact C-N 3.29Å; S200-E202 PolarHBondContact O-N 2.95Å
201N25.6Very low29Very low172 Ų172139.4 Ų139.492%0.9270%0.703SS**  trans-80.168.8-179.5-76-29.7000111.8
202E29.1Very low29Very low176 Ų176136.7 Ų136.782%0.82270%0.701SS**  trans-125.4127.1169-75.6-174.7147.600111S200S200-E202 VanDerWaalsContact C-N 3.29Å; S200-E202 PolarHBondContact O-N 2.95Å
203F26.1Very low29Very low194 Ų194134.9 Ų134.985%0.85169%0.687SS**  trans-115.4104.4-179.3-124.8-85.4000107.7I205F203-I205 PolarHBondContact O-N 2.98Å
204P28.8Very low29.2Very low127 Ų127134.5 Ų134.583%0.82568%0.684SS**  trans-70.595.6173-20.634.3000110.4E206P204-E206 PolarHBondContact O-N 3.34Å
205I27.7Very low29.4Very low146 Ų146132.7 Ų132.775%0.74968%0.676SS**  trans-85.487.1175.8-57.1172.2000108.6F203F203-I205 PolarHBondContact O-N 2.98Å
206E26.4Very low29.6Very low171 Ų171128.5 Ų128.580%0.79966%0.66SS**  trans-168.691.2160.3-113.8164.2-137.600112.5P204P204-E206 PolarHBondContact O-N 3.34Å
207L27.1Very low30.2Very low117 Ų117122.9 Ų122.961%0.61363%0.633SS**  trans-137.549.6170-81.8176.5000110.8P53 Y213P53-L207 HydrophobicContact CG-CD1 4.37Å; L207-Y213 HydrophobicContact CD2-CD2 4.37Å; L207-Y213 HydrophobicContact CD2-CE2 4.34Å
208T25.8Very low31Very low127 Ų127118.9 Ų118.978%0.77961%0.613SS**  trans-106.129.8-169.942.70000114.4
209N27.5Very low32Very low117 Ų117115.2 Ų115.263%0.62660%0.596SS**  trans-149.9111.3162-125.1-36.1000113.4C211N209-C211 VanDerWaalsContact C-N 3.31Å; N209-C211 PolarHBondContact O-N 3.41Å
210K33.4Very low32.8Very low153 Ų153108.4 Ų108.467%0.66557%0.566SS**THydrogen-bonded Turntrans-79.6-5.3-168.6-160.4171.3-178.11760114.5K48 S51K48-K210 PolarHBondContact O-NZ 3.49Å; S51-K210 WeakPolarHBondContact OG-CE 3.49Å; S51-K210 PolarHBondContact OG-NZ 2.72Å
211C27.2Very low33.6Very low89 Ų89104.9 Ų104.960%0.60154%0.541SS*.THydrogen-bonded Turntrans-104.1-45.7-173.8-1560000113.5N209N209-C211 VanDerWaalsContact C-N 3.31Å; N209-C211 PolarHBondContact O-N 3.41Å
212T29.5Very low34.7Very low73 Ų73105 Ų10545%0.44853%0.529SS..Hα-helixtrans-71.3-30.4179.946.50000113.4Q214 Q215 N216T212-Q214 PolarHBondContact O-N 2.87Å; T212-Q215 PolarHBondContact O-N 2.78Å; T212-N216 PolarHBondContact O-N 3.05Å
213Y28.2Very low35.3Very low72 Ų72101.3 Ų101.328%0.28251%0.514SS..Hα-helixtrans-59.9-43.9179.3-173.1-102.9000112.6F86 L207 N216 I217F86-Y213 HydrophobicContact CE1-CE1 4.37Å; F86-Y213 WeakPolarHBondContact CE1-OH 3.35Å; L207-Y213 HydrophobicContact CD2-CD2 4.37Å; L207-Y213 HydrophobicContact CD2-CE2 4.34Å; Y213-N216 PolarHBondContact O-N 3.41Å; Y213-I217 HydrophobicContact CD1-CG1 4.2Å; Y213-I217 HydrophobicContact CE1-CD1 4.4Å; Y213-I217 HydrophobicContact CE1-CG1 3.81Å; Y213-I217 HydrophobicContact CE2-CD1 4.45Å; Y213-I217 HydrophobicContact CE2-CG1 4.32Å; Y213-I217 WeakPolarHBondContact O-CG1 3.37Å; Y213-I217 PolarHBondContact O-N 3.03Å
214Q34.2Very low36.1Very low42 Ų4295.4 Ų95.420%0.19649%0.492CS..Hα-helixtrans-63.7-45.6-179.8-17560.84500111.5S12 T212 N216 I217 D218S12-Q214 PolarHBondContact O-OE1 3.21Å; T212-Q214 PolarHBondContact O-N 2.87Å; Q214-N216 VanDerWaalsContact C-N 3.33Å; Q214-N216 PolarHBondContact O-N 3.48Å; Q214-I217 PolarHBondContact O-N 3.01Å; Q214-D218 VanDerWaalsContact NE2-CG 3.3Å; Q214-D218 PolarHBondContact NE2-OD1 3.28Å; Q214-D218 PolarHBondContact NE2-OD2 3.09Å; Q214-D218 WeakPolarHBondContact O-CB 3.47Å; Q214-D218 PolarHBondContact O-N 3.4Å
215Q38.6Very low36.5Very low119 Ų11993.9 Ų93.956%0.55648%0.475SS*.Hα-helixtrans-60.1-42179.7-66.5176-26.300112.2T212 D218 L219T212-Q215 PolarHBondContact O-N 2.78Å; Q215-D218 PolarHBondContact O-N 3.43Å; Q215-L219 WeakPolarHBondContact O-CG 3.08Å; Q215-L219 PolarHBondContact O-N 2.78Å; Q215-L219 VanDerWaalsContact O-N 3.12Å
216N38.3Very low36.7Very low96 Ų9693.3 Ų93.351%0.51347%0.473SS..Hα-helixtrans-66.8-42.2176.8-70.9-11.5000111.8T212 Y213 Q214 L219 L220T212-N216 PolarHBondContact O-N 3.05Å; Y213-N216 PolarHBondContact O-N 3.41Å; Q214-N216 VanDerWaalsContact C-N 3.33Å; Q214-N216 PolarHBondContact O-N 3.48Å; N216-L219 PolarHBondContact O-N 2.79Å; N216-L220 VanDerWaalsContact O-CG 3.3Å; N216-L220 WeakPolarHBondContact O-CG 3.48Å; N216-L220 PolarHBondContact O-N 3.1Å; N216-L220 VanDerWaalsContact O-N 3.11Å
217I44.6Very low36.7Very low7 Ų790 Ų904%0.03647%0.465CS..Hα-helixtrans-63.7-41.4175.4-68.2-67.2000111.3L82 F86 Y213 Q214 L219 L220 L221L82-I217 HydrophobicContact CD1-CD1 3.67Å; F86-I217 HydrophobicContact CE1-CD1 4.16Å; F86-I217 HydrophobicContact CZ-CD1 3.91Å; Y213-I217 HydrophobicContact CD1-CG1 4.2Å; Y213-I217 HydrophobicContact CE1-CD1 4.4Å; Y213-I217 HydrophobicContact CE1-CG1 3.81Å; Y213-I217 HydrophobicContact CE2-CD1 4.45Å; Y213-I217 HydrophobicContact CE2-CG1 4.32Å; Y213-I217 WeakPolarHBondContact O-CG1 3.37Å; Y213-I217 PolarHBondContact O-N 3.03Å; Q214-I217 PolarHBondContact O-N 3.01Å; I217-L219 VanDerWaalsContact C-N 3.32Å; I217-L219 PolarHBondContact O-N 3.48Å; I217-L220 PolarHBondContact O-N 2.9Å; I217-L221 HydrophobicContact CG2-CD1 3.61Å; I217-L221 HydrophobicContact CG2-CG 4.05Å; I217-L221 VanDerWaalsContact O-CB 3.3Å; I217-L221 WeakPolarHBondContact O-CB 3.44Å; I217-L221 VanDerWaalsContact O-CG 3.28Å; I217-L221 WeakPolarHBondContact O-CG 3.42Å; I217-L221 PolarHBondContact O-N 2.76Å
218D47.2Very low36.7Very low44 Ų4490.3 Ų90.324%0.23547%0.474CS..Hα-helixtrans-64.7-34.1178.9-68.1-26.4000112.7Q214 Q215 R222Q214-D218 VanDerWaalsContact NE2-CG 3.3Å; Q214-D218 PolarHBondContact NE2-OD1 3.28Å; Q214-D218 PolarHBondContact NE2-OD2 3.09Å; Q214-D218 WeakPolarHBondContact O-CB 3.47Å; Q214-D218 PolarHBondContact O-N 3.4Å; Q215-D218 PolarHBondContact O-N 3.43Å; D218-R222 WeakPolarHBondContact O-CB 3.49Å; D218-R222 VanDerWaalsContact O-CG 3.22Å; D218-R222 WeakPolarHBondContact O-CG 3.41Å; D218-R222 PolarHBondContact O-N 3.29Å; D218-R222 VanDerWaalsContact O-N 3.12Å
219L51.7Low36.9Very low100 Ų10091.4 Ų91.452%0.52447%0.474SS..Hα-helixtrans-66.7-50172-73.1167.9000111.7Q215 N216 I217 L221 R222 N223Q215-L219 WeakPolarHBondContact O-CG 3.08Å; Q215-L219 PolarHBondContact O-N 2.78Å; Q215-L219 VanDerWaalsContact O-N 3.12Å; N216-L219 PolarHBondContact O-N 2.79Å; I217-L219 VanDerWaalsContact C-N 3.32Å; I217-L219 PolarHBondContact O-N 3.48Å; L219-L221 VanDerWaalsContact C-N 3.32Å; L219-L221 PolarHBondContact O-N 2.8Å; L219-R222 PolarHBondContact O-N 3.3Å; L219-N223 VanDerWaalsContact O-CG 3.31Å; L219-N223 PolarHBondContact O-N 3.31Å; L219-N223 PolarHBondContact O-OD1 2.87Å
220L43.2Very low36.9Very low55 Ų5592 Ų9229%0.28848%0.477SS..Hα-helixtrans-60.9-41.3178.9-63.7171.9000111.6L82 N216 I217 R222 N223L82-L220 HydrophobicContact CD1-CD1 4.45Å; N216-L220 VanDerWaalsContact O-CG 3.3Å; N216-L220 WeakPolarHBondContact O-CG 3.48Å; N216-L220 PolarHBondContact O-N 3.1Å; N216-L220 VanDerWaalsContact O-N 3.11Å; I217-L220 PolarHBondContact O-N 2.9Å; L220-R222 VanDerWaalsContact C-N 3.33Å; L220-R222 PolarHBondContact O-N 3.28Å; L220-N223 PolarHBondContact O-N 2.71Å
221L44.4Very low36.6Very low6 Ų690.1 Ų90.13%0.03148%0.481CS..Hα-helixtrans-75.4-14.1178.8-69.7-177.3000114.7V77 I217 L219V77-L221 HydrophobicContact CG1-CD2 3.82Å; I217-L221 HydrophobicContact CG2-CD1 3.61Å; I217-L221 HydrophobicContact CG2-CG 4.05Å; I217-L221 VanDerWaalsContact O-CB 3.3Å; I217-L221 WeakPolarHBondContact O-CB 3.44Å; I217-L221 VanDerWaalsContact O-CG 3.28Å; I217-L221 WeakPolarHBondContact O-CG 3.42Å; I217-L221 PolarHBondContact O-N 2.76Å; L219-L221 VanDerWaalsContact C-N 3.32Å; L219-L221 PolarHBondContact O-N 2.8Å
222R49.4Very low36.7Very low175 Ų17592.6 Ų92.666%0.6649%0.488SS*.Hα-helixtrans-86.2-38.5169.6-80.1174.5179.6-1670.7112.1D218 L219 L220 D224 M225D218-R222 WeakPolarHBondContact O-CB 3.49Å; D218-R222 VanDerWaalsContact O-CG 3.22Å; D218-R222 WeakPolarHBondContact O-CG 3.41Å; D218-R222 PolarHBondContact O-N 3.29Å; D218-R222 VanDerWaalsContact O-N 3.12Å; L219-R222 PolarHBondContact O-N 3.3Å; L220-R222 VanDerWaalsContact C-N 3.33Å; L220-R222 PolarHBondContact O-N 3.28Å; R222-D224 VanDerWaalsContact C-N 3.29Å; R222-D224 PolarHBondContact O-N 3.39Å; R222-M225 WeakPolarHBondContact O-CB 3.41Å; R222-M225 PolarHBondContact O-N 3.05Å; R222-M225 VanDerWaalsContact O-N 3.1Å
223N42.4Very low36.8Very low97 Ų9799.2 Ų99.252%0.51951%0.51SS..Hα-helixtrans-64.8-31.4-176.1-70.7-9.1000113L219 L220 M225 N226L219-N223 VanDerWaalsContact O-CG 3.31Å; L219-N223 PolarHBondContact O-N 3.31Å; L219-N223 PolarHBondContact O-OD1 2.87Å; L220-N223 PolarHBondContact O-N 2.71Å; N223-M225 PolarHBondContact O-N 3.27Å; N223-N226 PolarHBondContact O-N 2.96Å
224D41.6Very low36.8Very low71 Ų71102.8 Ų102.838%0.3853%0.534SS..THydrogen-bonded Turntrans-61-9.6173.5-87.5-1.3000114.4R222R222-D224 VanDerWaalsContact C-N 3.29Å; R222-D224 PolarHBondContact O-N 3.39Å
225M38.7Very low36.7Very low95 Ų95106.3 Ų106.347%0.46855%0.554SS.*THydrogen-bonded Turntrans-99.6-9.2-176.8-66.8-70.1167.400115.1R222 N223R222-M225 WeakPolarHBondContact O-CB 3.41Å; R222-M225 PolarHBondContact O-N 3.05Å; R222-M225 VanDerWaalsContact O-N 3.1Å; N223-M225 PolarHBondContact O-N 3.27Å
226N31.6Very low36.5Very low133 Ų133108.3 Ų108.371%0.71156%0.563SS**SBendtrans-119.725.3-164.6-78.3-18.3000115.6N223 P228N223-N226 PolarHBondContact O-N 2.96Å; N226-P228 VanDerWaalsContact O-CD 3.29Å; N226-P228 WeakPolarHBondContact O-CD 3.44Å
227T27Very low36.2Very low102 Ų102111.8 Ų111.863%0.62658%0.58SS**  trans-119.384.8-175-47.60000113.7L229T227-L229 HydrophobicContact CG2-CD1 3.96Å; T227-L229 HydrophobicContact CG2-CG 4.01Å; T227-L229 PolarHBondContact O-N 3.23Å; T227-L229 VanDerWaalsContact O-N 3.12Å
228P26.4Very low35.8Very low123 Ų123119.4 Ų119.480%0.79961%0.612SS**  trans-79.184.5167.633-33000110.5N226 N230N226-P228 VanDerWaalsContact O-CD 3.29Å; N226-P228 WeakPolarHBondContact O-CD 3.44Å; P228-N230 PolarHBondContact O-N 3.37Å
229L29.4Very low35.2Very low151 Ų151123.2 Ų123.279%0.79163%0.633SS**  trans-7194.9175.7-102157.4000110.9T227 P231T227-L229 HydrophobicContact CG2-CD1 3.96Å; T227-L229 HydrophobicContact CG2-CG 4.01Å; T227-L229 PolarHBondContact O-N 3.23Å; T227-L229 VanDerWaalsContact O-N 3.12Å; L229-P231 WeakPolarHBondContact O-CD 3.28Å
230N27.2Very low34.4Very low128 Ų128125.5 Ų125.568%0.68465%0.646SS**  trans-65.8113.8177.7178.814.5000111.6P228 N232P228-N230 PolarHBondContact O-N 3.37Å; N230-N232 PolarHBondContact O-N 2.87Å
231P27.6Very low33.9Very low115 Ų115128.5 Ų128.575%0.74767%0.667SS**  trans-92.769.2-174.337.2-33.1000111.6L229L229-P231 WeakPolarHBondContact O-CD 3.28Å
232N29.8Very low33.5Very low140 Ų140135 Ų13575%0.74970%0.7SS**  trans-151.263178.4-94.4-44.3000114N230N230-N232 PolarHBondContact O-N 2.87Å
233K32.1Very low32.9Very low212 Ų212134.8 Ų134.892%0.92271%0.706SS**  trans-166.8115.2142.8-113.6-177.6179.1-170.10110.2
234L28.3Very low32.7Very low147 Ų147137.2 Ų137.277%0.7772%0.719SS**  trans-122.8160.1164.1-164.771.3000106.3
235D32Very low33.1Very low116 Ų116142.5 Ų142.562%0.6274%0.741SS**  trans67.1134171.6-55.6-50.7000116
236H33.2Very low33.2Very low161 Ų161144.9 Ų144.975%0.74576%0.756SS**  cis-123.4167.3-18-69.6-56.4000107.9
237I32.4Very low33.9Very low169 Ų169145.7 Ų145.787%0.86776%0.76SS**  -149.915979.3-82.5158.8000109.6
238K35.4Very low35Very low167 Ų167146.4 Ų146.473%0.72676%0.764SS**  trans-120.8160.9-173.5-116.3-170.1177.4-1650110.6
239D35.7Very low35.9Very low124 Ų124147.3 Ų147.366%0.66376%0.762SS**  trans66.4152.2157.7-51.8-17.3000115.3
240N33.9Very low36.8Very low148 Ų148147.1 Ų147.179%0.79176%0.762SS**  cis-146.7-176.1-0-131-24.1000113.8
241T33.5Very low38.2Very low119 Ų119146.6 Ų146.673%0.7376%0.763SS**  trans-95.2-178.6-174-42.10000112.6
242I36.1Very low39.3Very low142 Ų142147.4 Ų147.473%0.72876%0.762SS**  trans88.9106.7168.1-55.5171.7000111.6
243E36.8Very low40.3Very low171 Ų171148.1 Ų148.180%0.79977%0.765SS**  78.6111.873.2-72.7-179.4178.700114.2
244D38.3Very low41Very low148 Ų148143.7 Ų143.779%0.79176%0.761SS**  trans52149.7152.2-62.4-4.7000124.2
245H50.4Low41.8Very low182 Ų182144.4 Ų144.484%0.84377%0.765SS**  trans76.2112.3165.9-85-75.1000120.7
246D40.2Very low42.6Very low144 Ų144142.6 Ų142.677%0.7778%0.775SS**  trans-65.3137.6148.5-42.3-90.5000110.5
247D45.6Very low43.1Very low150 Ų150142.8 Ų142.880%0.80278%0.781SS**  170.9128.6127.1-91.9-25.2000113.4
248V50.2Low43.9Very low117 Ų117142.7 Ų142.771%0.70978%0.782SS**  trans52.7114.6157.8-61.20000124.3
249D45.3Very low44.4Very low142 Ų142141.1 Ų141.176%0.75978%0.782SS**  74.8149.2120.2-52.6-19.6000125.5
250D48.6Very low44.7Very low147 Ų147140.9 Ų140.979%0.78679%0.79SS**  trans88.593.8148.7-76.4-7.3000124.9
251V57.3Low44.8Very low118 Ų118141.6 Ų141.672%0.71579%0.788SS**  trans69.8138.2130.2-77.80000127.4
252D50.2Low44.9Very low132 Ų132143.4 Ų143.471%0.70679%0.793SS**  trans74.5117.1141.5-61.4-2.5000125.1
253D50.3Low44.6Very low154 Ų154142 Ų14282%0.82479%0.791SS**  49.3126.8129.9-61.7-2000123.5
254S47.5Very low44.4Very low119 Ų119140.4 Ų140.483%0.83279%0.787SS**  175.9158.992.7-162.30000113.3
255D45.6Very low43.9Very low162 Ų162141.8 Ų141.887%0.86679%0.788SS**  trans-85.9170.5-169.7-60.5-64.6000115.9
256G48.6Very low42.8Very low79 Ų79139 Ų13981%0.81478%0.784SS**  trans17992.8168.800000115.2
257D44.3Very low42.1Very low165 Ų165143.1 Ų143.188%0.88279%0.789SS**  trans-77.7156.8175.1-54.5-73.5000113.8
258D48.9Very low41.4Very low166 Ų166140.1 Ų140.189%0.88878%0.78SS**  trans-157.7160.7131.5-147.1-14.6000111.8
259D44.5Very low40.4Very low134 Ų134141.2 Ų141.272%0.71778%0.782SS**  trans-110161.9-159.3-139-24.8000113.7
260S42.6Very low39.7Very low119 Ų119142.8 Ų142.883%0.83278%0.782SS**  trans161.6159137.5530000115.3
261Q36.4Very low38.8Very low163 Ų163143.6 Ų143.676%0.76278%0.784SS**  trans-112.6164.2-157.4-53.8162.610.200113.3
262L34.8Very low37.6Very low158 Ų158141.6 Ų141.683%0.82779%0.788SS**  -178.4169.4115.8-98.6167000116.4
263T31.1Very low36.4Very low112 Ų112142.4 Ų142.469%0.68779%0.792SS**  trans-155.4163.4-153.464.10000110.7
264I31.2Very low35.6Very low138 Ų138140 Ų14071%0.70879%0.785SS**  cis-161.6157.84.9-132.1170.3000112.4
265E29.2Very low34.7Very low176 Ų176142.9 Ų142.982%0.82278%0.783SS**  trans60.3171.4155-74.3-179.2-167.200124.8
266T26.8Very low33.9Very low123 Ų123142 Ų14276%0.75577%0.773SS**  trans-94.8150-171.852.70000114.2
267R26.2Very low32.9Very low231 Ų231146.6 Ų146.687%0.87277%0.771SS**  177.3142.7116.1-104.7177.8163.8164-3.5117
268S30.8Very low32.1Very low88 Ų88147 Ų14762%0.61577%0.772SS**  trans62.2116.2136.6-62.30000124.3
269N28.1Very low30.9Very low139 Ų139142.2 Ų142.274%0.74376%0.761SS**  81.7120.7125.4-70.3-19.5000123.9
270K31.3Very low29.9Very low176 Ų176143.4 Ų143.477%0.76577%0.767SS**  93.8123.7126.2-82.5-176.9173.6-174.30123
271I30.3Very low29Very low164 Ų164143.7 Ų143.784%0.84176%0.764SS**  trans79.1126.2140.2-61.8163.7000118.7
272G30.3Very low28.6Very low76 Ų76142.9 Ų142.978%0.78477%0.765SS**  trans152.987.416100000116.5
273D26.6Very low28.1Very low148 Ų148144.5 Ų144.579%0.79177%0.768SS**  trans-87.5156.9163.4-127.2-39.2000109.1
274P32.7Very low27.9Very low105 Ų105146.3 Ų146.368%0.68277%0.773SS**  -152.5163.565.135.4-12.8000119.2
275F28.4Very low27.6Very low178 Ų178145.7 Ų145.778%0.78178%0.776SS**  trans23.9144.8140.3-64.1-79.1000121.3
276Q29.8Very low27.6Very low144 Ų144143 Ų14367%0.67378%0.776SS**  cis-171140.639.2-148.6178.89200115.9
277K26.4Very low27.8Very low175 Ų175143.2 Ų143.276%0.76177%0.77SS**  trans70.6152.3144.3-95.4176.8-170.6165.80124
278I28Very low28.2Very low175 Ų175141.8 Ų141.890%0.89777%0.77SS**  trans72.5126.1174-49.9162.3000114.4
279G24Very low28.2Very low64 Ų64145.3 Ų145.366%0.6678%0.782SS**  cis169.8129.4-10.400000114.4
280N23.3Very low28.6Very low160 Ų160143 Ų14386%0.85677%0.766SS**  trans70.2138.3169.2-69.1-12.5000121
281T24.3Very low28.9Very low125 Ų125139.4 Ų139.477%0.76776%0.755SS**  trans76.2138.5161.257.20000120.7
282N26.6Very low29.1Very low146 Ų146134.4 Ų134.478%0.78174%0.735SS**  trans7480158.6-54.4-24.9000120.4
283E25.6Very low29.2Very low191 Ų191132.7 Ų132.789%0.89371%0.707SS**  trans-109.9103.3150.1-70.4-164.4126.100110.7
284L25.2Very low30Very low150 Ų150126.3 Ų126.379%0.78567%0.673SS**  trans-127.954.8-176.8-172.170.8000110.5
285T26.6Very low30.4Very low126 Ų126128 Ų12877%0.77367%0.666SS**  trans-137.950.7-157.136.90000115.2
286S28.7Very low31Very low118 Ų118124.1 Ų124.183%0.82565%0.649SS**  trans-14937.6164.9-152.40000115.5
287M30.9Very low31.6Very low129 Ų129119.8 Ų119.864%0.63563%0.626SS**  trans-97.917.3-173.9-70.6-177.364.600115.8
288K33.7Very low32.4Very low200 Ų200113.7 Ų113.787%0.8760%0.602SS**SBendtrans-91.3-18.6-171.6-72.3-172.8175.7-179.50116.2
289N31.5Very low32.9Very low162 Ų162109.7 Ų109.787%0.86658%0.579SS**  trans-103.425.9-168-66.76.5000115.5N291N289-N291 PolarHBondContact O-N 2.87Å
290F36.5Very low33.6Very low90 Ų90112.6 Ų112.640%0.39557%0.574SS.*  trans-74114175.6-80.7-74.6000112.1L111 H294L111-F290 HydrophobicContact CD2-CE1 4.03Å; F290-H294 HydrophobicContact CD1-CB 4.21Å
291N37.1Very low34.2Very low101 Ų101107.3 Ų107.354%0.5455%0.545SS..  trans-66.6153.6178.5-158.4-15.6000111.4N289 L293 H294N289-N291 PolarHBondContact O-N 2.87Å; N291-L293 PolarHBondContact O-N 2.83Å; N291-L293 VanDerWaalsContact O-N 3.16Å; N291-H294 PolarHBondContact O-N 3.27Å
292S34.9Very low34.4Very low60 Ų60105.9 Ų105.942%0.4253%0.529SS..Hα-helixtrans-63.6-28.2-167.376.50000113.6H80 R295 K296H80-S292 PolarHBondContact CE1-OG 2.82Å; H80-S292 VanDerWaalsContact CE1-OG 3.27Å; S292-R295 PolarHBondContact O-N 2.95Å; S292-K296 PolarHBondContact O-N 3.25Å
293L33.2Very low34.6Very low39 Ų39102.8 Ų102.820%0.20452%0.519CS..Hα-helixtrans-60.9-45.1172.6-74166.2000112Y78 H80 N291 R295 K296 Y297Y78-L293 HydrophobicContact CD1-CD2 4.13Å; H80-L293 HydrophobicContact CB-CD2 4.37Å; N291-L293 PolarHBondContact O-N 2.83Å; N291-L293 VanDerWaalsContact O-N 3.16Å; L293-R295 VanDerWaalsContact C-N 3.3Å; L293-R295 PolarHBondContact O-N 3.47Å; L293-K296 PolarHBondContact O-N 2.96Å; L293-K296 VanDerWaalsContact O-N 3.15Å; L293-Y297 WeakPolarHBondContact O-CB 3.5Å; L293-Y297 WeakPolarHBondContact O-CD2 3.17Å; L293-Y297 PolarHBondContact O-N 3.49Å
294H42.4Very low34.7Very low14 Ų1497 Ų977%0.06550%0.495CS..Hα-helixtrans-61.6-39.6178.6-60112.4000111.6D107 F290 N291 L298D107-H294 PolarHBondContact O-NE2 3.18Å; F290-H294 HydrophobicContact CD1-CB 4.21Å; N291-H294 PolarHBondContact O-N 3.27Å; H294-L298 WeakPolarHBondContact O-CB 3.44Å; H294-L298 WeakPolarHBondContact O-CG 3.42Å; H294-L298 PolarHBondContact O-N 2.92Å; H294-L298 VanDerWaalsContact O-N 3.17Å
295R41.9Very low34.8Very low141 Ų14197.3 Ų97.353%0.53250%0.497SS..Hα-helixtrans-65.2-45.8173.2-67.5-168.2-173.5-128.74.7111.7S292 L293 L298 H299S292-R295 PolarHBondContact O-N 2.95Å; L293-R295 VanDerWaalsContact C-N 3.3Å; L293-R295 PolarHBondContact O-N 3.47Å; R295-L298 PolarHBondContact O-N 2.9Å; R295-H299 WeakPolarHBondContact O-CA 3.38Å; R295-H299 WeakPolarHBondContact O-CB 3.35Å; R295-H299 PolarHBondContact O-N 2.91Å
296K40.4Very low35.1Very low97 Ų97101.4 Ų101.442%0.42250%0.504SS..Hα-helixtrans-68-37.7-179.8-75.9-168.7177.4174.40113.9Y78 H80 S292 L293 L298Y78-K296 HydrophobicContact CE1-CB 4.08Å; Y78-K296 HydrophobicContact CE1-CD 4.09Å; H80-K296 PolarHBondContact CD2-NZ 3.37Å; H80-K296 WeakPolarHBondContact NE2-CE 3.35Å; H80-K296 PolarHBondContact NE2-NZ 3.5Å; S292-K296 PolarHBondContact O-N 3.25Å; L293-K296 PolarHBondContact O-N 2.96Å; L293-K296 VanDerWaalsContact O-N 3.15Å; K296-L298 VanDerWaalsContact C-N 3.33Å; K296-L298 PolarHBondContact O-N 3.27Å
297Y42.8Very low34.9Very low52 Ų52104.3 Ų104.320%0.20451%0.507CS..Hα-helixtrans-67.4-27.6175.6-92.6-81.5000114A26 L76 Y78 L293A26-Y297 HydrophobicContact CB-CD1 4.1Å; A26-Y297 HydrophobicContact CB-CE1 4.31Å; L76-Y297 HydrophobicContact CD2-CE1 4.43Å; Y78-Y297 VanDerWaalsContact CB-CZ 3.42Å; Y78-Y297 VanDerWaalsContact CB-OH 3.24Å; Y78-Y297 WeakPolarHBondContact CB-OH 3.48Å; Y78-Y297 HydrophobicContact CD1-CE2 4.41Å; Y78-Y297 HydrophobicContact CG-CE2 4.27Å; Y78-Y297 PolarHBondContact N-OH 3.42Å; L293-Y297 WeakPolarHBondContact O-CB 3.5Å; L293-Y297 WeakPolarHBondContact O-CD2 3.17Å; L293-Y297 PolarHBondContact O-N 3.49Å
298L43.3Very low34.7Very low47 Ų47102.7 Ų102.725%0.24651%0.508CS..Hα-helixtrans-114.9-24.1-169.6-57.4177.8000114.3L111 I186 I189 H294 R295 K296L111-L298 HydrophobicContact CD1-CD1 4.34Å; I186-L298 HydrophobicContact CG2-CD2 4.46Å; I189-L298 HydrophobicContact CD1-CB 3.69Å; I189-L298 HydrophobicContact CD1-CD2 3.51Å; I189-L298 HydrophobicContact CD1-CG 4.12Å; H294-L298 WeakPolarHBondContact O-CB 3.44Å; H294-L298 WeakPolarHBondContact O-CG 3.42Å; H294-L298 PolarHBondContact O-N 2.92Å; H294-L298 VanDerWaalsContact O-N 3.17Å; R295-L298 PolarHBondContact O-N 2.9Å; K296-L298 VanDerWaalsContact C-N 3.33Å; K296-L298 PolarHBondContact O-N 3.27Å
299H38.7Very low34.4Very low92 Ų92101.5 Ų101.543%0.42650%0.503SS..Hα-helixtrans-104.8-0.6-166-152.5-58.9000114.4R295 I301 Q302R295-H299 WeakPolarHBondContact O-CA 3.38Å; R295-H299 WeakPolarHBondContact O-CB 3.35Å; R295-H299 PolarHBondContact O-N 2.91Å; H299-I301 PolarHBondContact O-N 2.86Å; H299-Q302 PolarHBondContact CE1-O 3.5Å; H299-Q302 VanDerWaalsContact CE1-O 3.23Å; H299-Q302 PolarHBondContact ND1-O 3.46Å; H299-Q302 PolarHBondContact O-N 2.86Å
300K38.1Very low34.1Very low125 Ų125100.2 Ų100.254%0.54350%0.496SS..THydrogen-bonded Turntrans-72.223.9167.1-153-173175.8-173.80112.8N193N193-K300 WeakPolarHBondContact CB-O 3.39Å; N193-K300 VanDerWaalsContact ND2-C 3.31Å; N193-K300 PolarHBondContact ND2-O 2.96Å
301I36.8Very low33.7Very low48 Ų48105.2 Ų105.225%0.24652%0.518CS..THydrogen-bonded Turntrans-126.13.9177.5-76.4173.4000110.9I189 W191 I192 H299I189-I301 HydrophobicContact CG2-CB 4.33Å; I189-I301 HydrophobicContact CG2-CD1 3.42Å; I189-I301 VanDerWaalsContact CG2-CD1 3.42Å; I189-I301 HydrophobicContact CG2-CG1 4.42Å; I189-I301 HydrophobicContact CG2-CG2 3.97Å; W191-I301 WeakPolarHBondContact O-CG2 3.39Å; I192-I301 CarbonylContact O-C 3.54Å; I192-I301 VanDerWaalsContact O-CA 3.26Å; I192-I301 WeakPolarHBondContact O-CA 3.42Å; H299-I301 PolarHBondContact O-N 2.86Å
302Q27.1Very low33.3Very low95 Ų95108.8 Ų108.844%0.44453%0.529SS..SBendtrans-145.180.6173.2-68.2-168.6-6.400112.5N188 H299N188-Q302 PolarHBondContact O-NE2 3.38Å; H299-Q302 PolarHBondContact CE1-O 3.5Å; H299-Q302 VanDerWaalsContact CE1-O 3.23Å; H299-Q302 PolarHBondContact ND1-O 3.46Å; H299-Q302 PolarHBondContact O-N 2.86Å
303S32.3Very low32.8Very low81 Ų81112.7 Ų112.757%0.56654%0.543SS*.  trans-16382.7164.362.40000112.6
304N27.2Very low32.5Very low71 Ų71119.4 Ų119.438%0.3858%0.578SS.*  trans-146.9135.6164.5-109-53.9000112.2N193 Q196N193-N304 PolarHBondContact OD1-ND2 3.06Å; Q196-N304 VanDerWaalsContact CD-ND2 3.32Å; Q196-N304 VanDerWaalsContact CD-OD1 3.27Å; Q196-N304 PolarHBondContact NE2-OD1 3.22Å; Q196-N304 PolarHBondContact OE1-ND2 3.31Å; Q196-N304 PolarHBondContact OE1-OD1 3.49Å; Q196-N304 VanDerWaalsContact OE1-OD1 3.09Å
305N27.1Very low31.8Very low155 Ų155127.1 Ų127.183%0.82961%0.612SS**  trans106.870.3-176-61.9-24.2000116.6
306K31.9Very low30.9Very low213 Ų213128.1 Ų128.193%0.92662%0.622SS**  trans-158.1128.1140.8-115.6166.9-174177.90111.4
307M25.2Very low30.3Very low179 Ų179129.8 Ų129.888%0.88264%0.641SS**  trans-77142.5175.2-58.716665.900110.8
308S26.8Very low29.4Very low94 Ų94132.1 Ų132.166%0.65766%0.661SS**  175.5129.5118.5-85.80000115.4
309K27.3Very low28.6Very low175 Ų175141 Ų14176%0.76169%0.693SS**  trans65.1117.2131.7-60.2172-173.4178.20120.4
310N25.3Very low28Very low135 Ų135143.7 Ų143.772%0.72271%0.708SS**  trans70.2123.7136.5-54.1-10000119.3
311F28.7Very low27.4Very low195 Ų195144.1 Ų144.186%0.85572%0.717SS**  -177.5101.7107.8-99.9-79.7000107
312K28.5Very low26.9Very low177 Ų177149 Ų14977%0.7774%0.743SS**  57.196.593.5-84.7-169.3175.2-176.20115.3
313I23.9Very low27Very low142 Ų142151.4 Ų151.473%0.72876%0.758SS**  trans46.3114.4132.4-52.4164.5000117.4K315I313-K315 HydrophobicContact CG2-CG 4.17Å
314L27.1Very low26.8Very low180 Ų180153.4 Ų153.494%0.94277%0.772SS**  trans-124.9148.9141.7-156.969.1000109.2
315K27.4Very low26.8Very low175 Ų175154.7 Ų154.776%0.76179%0.786SS**  trans-104128.7-168-69-177.8-179.6178.30113.2I313I313-K315 HydrophobicContact CG2-CG 4.17Å
316Q23.7Very low26.9Very low163 Ų163154.1 Ų154.176%0.76278%0.782SS**  32.8104128.2-173.4-179.311.300118.5T318Q316-T318 HydrophobicContact CG-CG2 4.06Å
317T26.5Very low26.6Very low132 Ų132154.3 Ų154.381%0.8178%0.779SS**  trans-136.487.8143.644.40000108.2
318T25.5Very low26.5Very low101 Ų101153 Ų15362%0.6278%0.775SS**  49.980.298.462.40000115Q316Q316-T318 HydrophobicContact CG-CG2 4.06Å
319Y26.1Very low26.5Very low234 Ų234157.9 Ų157.992%0.91879%0.785SS**  trans-138.1114.4140.5-124.7-87.2000108.5
320I26Very low26.4Very low147 Ų147159.6 Ų159.675%0.75479%0.792SS**  trans-124121.9174.3-59.2175.6000105.7
321D25.1Very low26.5Very low135 Ų135157.3 Ų157.372%0.72279%0.787SS**  trans177164.7133.9-94.1-28.7000112
322N26.6Very low26.3Very low149 Ų149157.9 Ų157.980%0.79779%0.789SS**  trans72.443.4162.1-60.7-43.7000120.5
323I30Very low26.1Very low146 Ų146156.1 Ų156.175%0.74979%0.787SS**  trans-125.342.5154.5-37-178.1000112.5
324S26.8Very low26.1Very low123 Ų123158.5 Ų158.586%0.8679%0.793SS**SBendtrans-97.37.6176.2-150.60000114.1
325S28.3Very low26.1Very low98 Ų98154.1 Ų154.169%0.68577%0.773SS**SBendtrans-111.8-9.8-169.958.40000115.8
326L27.9Very low26.2Very low143 Ų143151.8 Ų151.875%0.74977%0.774SS**SBendtrans-85.2-10.3-176-119.770.5000114.8N328L326-N328 PolarHBondContact O-N 3.37Å
327Y25.3Very low26.5Very low217 Ų217149.8 Ų149.885%0.85177%0.768SS**SBendtrans-80.645.2178.8-81.9-82.5000114.1
328N24.7Very low27Very low151 Ų151146.4 Ų146.481%0.80774%0.744SS**  trans-16061169.8-108.4-36000115.7L326L326-N328 PolarHBondContact O-N 3.37Å
329K26.7Very low27.3Very low197 Ų197145.9 Ų145.986%0.85774%0.742SS**  trans-143.799.5164-114165.7-173.1170.40113S331K329-S331 PolarHBondContact O-N 2.85Å
330K25Very low27.8Very low211 Ų211137.8 Ų137.892%0.91772%0.715SS**  trans-70.662.4174.7-70.2178.7177.7171.60112.2K332K330-K332 PolarHBondContact O-N 3.37Å
331S26.5Very low28.3Very low88 Ų88135.8 Ų135.862%0.61570%0.701SS**  trans-74122.4170.964.90000109.9K329 L333K329-S331 PolarHBondContact O-N 2.85Å; S331-L333 PolarHBondContact O-N 3.07Å
332K24.6Very low29.3Very low206 Ų206130.5 Ų130.590%0.89667%0.674SS**  trans-77.371175.8-74.5178.9178.1172.90110.1K330 K334K330-K332 PolarHBondContact O-N 3.37Å; K332-K334 VanDerWaalsContact C-N 3.32Å; K332-K334 PolarHBondContact O-N 3.02Å
333L25.3Very low30.4Very low140 Ų140125.5 Ų125.573%0.73364%0.644SS**  trans-62.494.1167.9-95163.2000109.2S331 T335S331-L333 PolarHBondContact O-N 3.07Å; L333-T335 PolarHBondContact O-N 2.97Å
334K23.8Very low31.5Very low193 Ų193119.1 Ų119.184%0.83961%0.612SS**  trans-67.581.3163.4-88-174.2171.5-179.90108.1K332 T336K332-K334 VanDerWaalsContact C-N 3.32Å; K332-K334 PolarHBondContact O-N 3.02Å; K334-T336 VanDerWaalsContact C-N 3.29Å; K334-T336 PolarHBondContact O-N 3.11Å
335T27.1Very low32.8Very low88 Ų88114.4 Ų114.454%0.5458%0.578SS.*  trans-6593.7163.639.10000108.2L333 L337L333-T335 PolarHBondContact O-N 2.97Å; T335-L337 PolarHBondContact O-N 2.84Å
336T28Very low34Very low125 Ų125111.8 Ų111.877%0.76756%0.556SS**  trans-65.983.9162.735.40000108.4K334 L338K334-T336 VanDerWaalsContact C-N 3.29Å; K334-T336 PolarHBondContact O-N 3.11Å; T336-L338 PolarHBondContact O-N 2.98Å
337L30.9Very low35.4Very low121 Ų121105.2 Ų105.263%0.63452%0.522SS*.  trans-48.4132.8158.5-72.7165.1000107.8T335T335-L337 PolarHBondContact O-N 2.84Å
338L36.8Very low36.8Very low62 Ų6296.2 Ų96.233%0.32549%0.488SS..  trans-57.5132.2170-79.4167.1000107.7L50 T336 L340L50-L338 HydrophobicContact CD1-CD1 4.11Å; L50-L338 HydrophobicContact CD2-CD1 4.23Å; T336-L338 PolarHBondContact O-N 2.98Å; L338-L340 PolarHBondContact O-N 3.42Å
339P32.5Very low38.2Very low89 Ų8993.4 Ų93.458%0.57847%0.47SS*.  trans-60.7107.9173.4-21.733000108.4K341P339-K341 PolarHBondContact O-N 3.19Å
340L35.2Very low39.5Very low64 Ų6484.7 Ų84.734%0.33543%0.432SS..  trans-63.776.5168.6-64.7175.3000109.3L338 L405 R418L338-L340 PolarHBondContact O-N 3.42Å; L340-L405 HydrophobicContact CD1-CD2 4.22Å; L340-R418 VanDerWaalsContact N-NH2 3.19Å; L340-R418 PolarHBondContact O-NE 3.39Å; L340-R418 PolarHBondContact O-NH2 3.27Å
341K37.9Very low41Very low106 Ų10675.6 Ų75.646%0.46139%0.394SS..  trans-100.8129.5161.9-76.3-170.4173-169.80105.3P339 K541P339-K341 PolarHBondContact O-N 3.19Å; K341-K541 PolarHBondContact NZ-O 3.37Å; K341-K541 PolarHBondContact NZ-OXT 3.42Å
342S45Very low42.2Very low23 Ų2373.4 Ų73.416%0.16137%0.373CS..  trans45.397.9-176.556.80000115.4P41P41-S342 WeakPolarHBondContact CB-OG 3.25Å; P41-S342 WeakPolarHBondContact CD-OG 3.39Å; P41-S342 VanDerWaalsContact CG-OG 3.31Å; P41-S342 WeakPolarHBondContact CG-OG 3.45Å
343R49.3Very low43.6Very low45 Ų4566.4 Ų66.417%0.1735%0.348CS..  trans-65.5162.9148.7-77.5169177.1160.72.1109.2N62 E348 L403N62-R343 WeakPolarHBondContact OD1-CA 3.45Å; R343-E348 WeakPolarHBondContact CD-OE2 3.45Å; R343-E348 IonicContact CZ-OE2 3.45Å; R343-E348 IonicContact NE-OE2 3.83Å; R343-E348 IonicContact NH1-OE1 3.22Å; R343-E348 PolarHBondContact NH1-OE1 2.87Å; R343-E348 VanDerWaalsContact NH1-OE1 3.13Å; R343-E348 IonicContact NH1-OE2 3.36Å; R343-E348 PolarHBondContact NH1-OE2 3.47Å; R343-L403 PolarHBondContact NH2-O 3.36Å
344N54.4Low44.7Very low12 Ų1262.7 Ų62.76%0.06433%0.328CS..  trans-56.9120.5165.2-179.7-16.4000109.4L63 L346 V347 E348L63-N344 PolarHBondContact O-ND2 2.89Å; N344-L346 PolarHBondContact O-N 3.31Å; N344-L346 WeakPolarHBondContact OD1-CB 3.36Å; N344-L346 PolarHBondContact OD1-N 3.04Å; N344-V347 HydrophobicContact CB-CB 4.23Å; N344-V347 HydrophobicContact CB-CG2 3.88Å; N344-V347 WeakPolarHBondContact O-CA 3.22Å; N344-V347 WeakPolarHBondContact O-CB 3.22Å; N344-V347 PolarHBondContact O-N 3.33Å; N344-E348 PolarHBondContact O-N 2.93Å
345P54.4Low45.5Very low24 Ų2459 Ų5916%0.15632%0.316CS..Hα-helixtrans-68.6-17-175.930.9-36.6000112.5L40 Q349 F414L40-P345 HydrophobicContact CD1-CG 3.81Å; L40-P345 HydrophobicContact CD2-CG 4.05Å; P345-Q349 WeakPolarHBondContact O-CB 3.36Å; P345-Q349 PolarHBondContact O-N 3.1Å; P345-F414 HydrophobicContact CB-CB 4.25Å
346L52.3Low46.3Very low43 Ų4360.3 Ų60.323%0.22531%0.314CS..Hα-helixtrans-72.6-36.1169.3-59169.2000110.9T32 T34 N344 L350T32-L346 HydrophobicContact CG2-CB 3.92Å; T32-L346 WeakPolarHBondContact O-CD1 3.33Å; T34-L346 HydrophobicContact CG2-CD1 3.56Å; T34-L346 HydrophobicContact CG2-CD2 4.1Å; N344-L346 PolarHBondContact O-N 3.31Å; N344-L346 WeakPolarHBondContact OD1-CB 3.36Å; N344-L346 PolarHBondContact OD1-N 3.04Å; L346-L350 VanDerWaalsContact O-CB 3.27Å; L346-L350 WeakPolarHBondContact O-CB 3.26Å; L346-L350 PolarHBondContact O-N 2.8Å
347V56.9Low47Very low5 Ų558.5 Ų58.53%0.0330%0.296CS..Hα-helixtrans-69.1-38.9170.7179.30000110.2I22 T32 C61 N344 L350 L351I22-V347 HydrophobicContact CD1-CG1 4.1Å; T32-V347 HydrophobicContact CG2-CG2 3.72Å; C61-V347 HydrophobicContact CB-CG1 4.25Å; N344-V347 HydrophobicContact CB-CB 4.23Å; N344-V347 HydrophobicContact CB-CG2 3.88Å; N344-V347 WeakPolarHBondContact O-CA 3.22Å; N344-V347 WeakPolarHBondContact O-CB 3.22Å; N344-V347 PolarHBondContact O-N 3.33Å; V347-L350 PolarHBondContact O-N 3.35Å; V347-L351 HydrophobicContact CG1-CD1 4.31Å; V347-L351 WeakPolarHBondContact O-CB 3.45Å; V347-L351 WeakPolarHBondContact O-CG 3.46Å; V347-L351 PolarHBondContact O-N 3.3Å
348E54.5Low47.3Very low28 Ų2859.3 Ų59.313%0.13129%0.294CS..Hα-helixtrans-70.5-37.5176.7-153.566.6-156.400112.5R343 N344 L350 L351 Q352 T416R343-E348 WeakPolarHBondContact CD-OE2 3.45Å; R343-E348 IonicContact CZ-OE2 3.45Å; R343-E348 IonicContact NE-OE2 3.83Å; R343-E348 IonicContact NH1-OE1 3.22Å; R343-E348 PolarHBondContact NH1-OE1 2.87Å; R343-E348 VanDerWaalsContact NH1-OE1 3.13Å; R343-E348 IonicContact NH1-OE2 3.36Å; R343-E348 PolarHBondContact NH1-OE2 3.47Å; N344-E348 PolarHBondContact O-N 2.93Å; E348-L350 VanDerWaalsContact C-N 3.32Å; E348-L350 PolarHBondContact O-N 3.03Å; E348-L351 WeakPolarHBondContact O-CB 3.4Å; E348-L351 PolarHBondContact O-N 3.29Å; E348-L351 VanDerWaalsContact OE2-CD1 3.29Å; E348-L351 WeakPolarHBondContact OE2-CD1 3.49Å; E348-Q352 VanDerWaalsContact O-CB 3.22Å; E348-Q352 WeakPolarHBondContact O-CB 3.32Å; E348-Q352 PolarHBondContact O-N 3.29Å; E348-T416 HydrophobicContact CG-CG2 4.15Å
349Q54.8Low47.1Very low92 Ų9260.7 Ų60.743%0.4330%0.301SS..Hα-helixtrans-64.3-36.9171.1-179.7-179-13.200111.4P345 Q352 T353P345-Q349 WeakPolarHBondContact O-CB 3.36Å; P345-Q349 PolarHBondContact O-N 3.1Å; Q349-Q352 PolarHBondContact O-N 3.34Å; Q349-T353 WeakPolarHBondContact O-CB 3.36Å; Q349-T353 PolarHBondContact O-N 2.83Å; Q349-T353 PolarHBondContact O-OG1 3.03Å
350L55.1Low47.1Very low14 Ų1461.1 Ų61.17%0.07330%0.298CS..Hα-helixtrans-69.9-47.1175.7-168.563.8000111.6Y27 L28 Q31 L346 V347 E348 Q352 T353 I354Y27-L350 HydrophobicContact CD1-CD2 4.19Å; Y27-L350 HydrophobicContact CE1-CD1 3.84Å; Y27-L350 HydrophobicContact CE1-CD2 3.94Å; Y27-L350 HydrophobicContact CE1-CG 4.2Å; L28-L350 HydrophobicContact CD2-CD2 3.69Å; Q31-L350 HydrophobicContact CB-CD1 3.97Å; Q31-L350 HydrophobicContact CB-CD2 3.9Å; Q31-L350 HydrophobicContact CG-CD1 4.07Å; Q31-L350 HydrophobicContact CG-CD2 4.44Å; L346-L350 VanDerWaalsContact O-CB 3.27Å; L346-L350 WeakPolarHBondContact O-CB 3.26Å; L346-L350 PolarHBondContact O-N 2.8Å; V347-L350 PolarHBondContact O-N 3.35Å; E348-L350 VanDerWaalsContact C-N 3.32Å; E348-L350 PolarHBondContact O-N 3.03Å; L350-Q352 VanDerWaalsContact C-N 3.28Å; L350-Q352 PolarHBondContact O-N 3.11Å; L350-T353 PolarHBondContact O-N 3.37Å; L350-I354 HydrophobicContact CG-CD1 4.21Å; L350-I354 VanDerWaalsContact O-CG1 3.28Å; L350-I354 WeakPolarHBondContact O-CG1 3.44Å; L350-I354 PolarHBondContact O-N 2.86Å
351L56.7Low47.3Very low20 Ų2060.4 Ų60.411%0.10530%0.296CS..Hα-helixtrans-49.1-50.5168.6-87164.9000111.1I22 V347 E348 I354 M355I22-L351 HydrophobicContact CB-CD2 4.08Å; I22-L351 HydrophobicContact CD1-CD1 4.26Å; I22-L351 HydrophobicContact CD1-CD2 3.55Å; I22-L351 HydrophobicContact CD1-CG 3.55Å; I22-L351 HydrophobicContact CG1-CD2 4.39Å; I22-L351 HydrophobicContact CG2-CD2 3.61Å; V347-L351 HydrophobicContact CG1-CD1 4.31Å; V347-L351 WeakPolarHBondContact O-CB 3.45Å; V347-L351 WeakPolarHBondContact O-CG 3.46Å; V347-L351 PolarHBondContact O-N 3.3Å; E348-L351 WeakPolarHBondContact O-CB 3.4Å; E348-L351 PolarHBondContact O-N 3.29Å; E348-L351 VanDerWaalsContact OE2-CD1 3.29Å; E348-L351 WeakPolarHBondContact OE2-CD1 3.49Å; L351-I354 PolarHBondContact O-N 2.82Å; L351-M355 WeakPolarHBondContact O-CB 3.43Å; L351-M355 VanDerWaalsContact O-CG 3.25Å; L351-M355 WeakPolarHBondContact O-CG 3.47Å; L351-M355 PolarHBondContact O-N 3.35Å
352Q50.2Low47.3Very low41 Ų4159.7 Ų59.719%0.19230%0.298CS..Hα-helixtrans-65.4-39.5-179.5-178.7165.820.700112.5E348 Q349 L350 I354 M355 F356E348-Q352 VanDerWaalsContact O-CB 3.22Å; E348-Q352 WeakPolarHBondContact O-CB 3.32Å; E348-Q352 PolarHBondContact O-N 3.29Å; Q349-Q352 PolarHBondContact O-N 3.34Å; L350-Q352 VanDerWaalsContact C-N 3.28Å; L350-Q352 PolarHBondContact O-N 3.11Å; Q352-I354 VanDerWaalsContact C-N 3.32Å; Q352-I354 PolarHBondContact O-N 3.08Å; Q352-M355 PolarHBondContact O-N 3.32Å; Q352-F356 HydrophobicContact CG-CD2 3.68Å; Q352-F356 HydrophobicContact CG-CE2 3.54Å; Q352-F356 VanDerWaalsContact NE2-CE2 3.31Å; Q352-F356 WeakPolarHBondContact O-CD2 3.24Å; Q352-F356 PolarHBondContact O-N 3.02Å
353T54.5Low47Very low59 Ų5963.7 Ų63.736%0.36232%0.316SS..Hα-helixtrans-63.5-38.4174.8-58.50000111.5Q349 L350 K357Q349-T353 WeakPolarHBondContact O-CB 3.36Å; Q349-T353 PolarHBondContact O-N 2.83Å; Q349-T353 PolarHBondContact O-OG1 3.03Å; L350-T353 PolarHBondContact O-N 3.37Å; T353-K357 HydrophobicContact CG2-CD 4.46Å; T353-K357 WeakPolarHBondContact O-CB 3.49Å; T353-K357 WeakPolarHBondContact O-CG 3.46Å; T353-K357 PolarHBondContact O-N 2.81Å
354I47.8Very low46.3Very low62 Ų6266.9 Ų66.932%0.31833%0.333SS..Hα-helixtrans-68.5-41.8174.2-66.7162.7000110.8L350 L351 Q352 K358L350-I354 HydrophobicContact CG-CD1 4.21Å; L350-I354 VanDerWaalsContact O-CG1 3.28Å; L350-I354 WeakPolarHBondContact O-CG1 3.44Å; L350-I354 PolarHBondContact O-N 2.86Å; L351-I354 PolarHBondContact O-N 2.82Å; Q352-I354 VanDerWaalsContact C-N 3.32Å; Q352-I354 PolarHBondContact O-N 3.08Å; I354-K358 PolarHBondContact O-N 3.3Å
355M41.2Very low45.4Very low116 Ų11671.9 Ų71.957%0.57136%0.36SS*.Hα-helixtrans-70-43.5-178.6-72.5-68.1-172.200113.5L351 Q352 K357 K358L351-M355 WeakPolarHBondContact O-CB 3.43Å; L351-M355 VanDerWaalsContact O-CG 3.25Å; L351-M355 WeakPolarHBondContact O-CG 3.47Å; L351-M355 PolarHBondContact O-N 3.35Å; Q352-M355 PolarHBondContact O-N 3.32Å; M355-K357 PolarHBondContact O-N 2.97Å; M355-K358 WeakPolarHBondContact O-CB 3.43Å; M355-K358 PolarHBondContact O-N 3.4Å
356F43.5Very low44.6Very low115 Ų11576.7 Ų76.750%0.50438%0.384SS..Hα-helixtrans-59.6-48175.9-84.8-57.7000111.4Q352 K358 I359 D360Q352-F356 HydrophobicContact CG-CD2 3.68Å; Q352-F356 HydrophobicContact CG-CE2 3.54Å; Q352-F356 VanDerWaalsContact NE2-CE2 3.31Å; Q352-F356 WeakPolarHBondContact O-CD2 3.24Å; Q352-F356 PolarHBondContact O-N 3.02Å; F356-K358 PolarHBondContact O-N 2.9Å; F356-I359 WeakPolarHBondContact O-CB 3.41Å; F356-I359 PolarHBondContact O-N 2.85Å; F356-D360 PolarHBondContact O-N 3.07Å
357K42.1Very low43.8Very low88 Ų8878 Ų7838%0.38340%0.397SS..Hα-helixtrans-56.9-24.9178-82.7177170-175.70114.2W191 T353 M355 T361W191-K357 HydrophobicContact CH2-CB 3.59Å; W191-K357 HydrophobicContact CH2-CD 4.08Å; W191-K357 HydrophobicContact CH2-CG 3.94Å; W191-K357 HydrophobicContact CZ2-CB 4.01Å; W191-K357 HydrophobicContact CZ2-CD 3.57Å; W191-K357 HydrophobicContact CZ2-CG 3.84Å; W191-K357 HydrophobicContact CZ3-CB 4.36Å; T353-K357 HydrophobicContact CG2-CD 4.46Å; T353-K357 WeakPolarHBondContact O-CB 3.49Å; T353-K357 WeakPolarHBondContact O-CG 3.46Å; T353-K357 PolarHBondContact O-N 2.81Å; M355-K357 PolarHBondContact O-N 2.97Å; K357-T361 PolarHBondContact O-OG1 3.25Å
358K37.2Very low42.8Very low137 Ų13784.8 Ų84.860%0.59643%0.426SS*.Hα-helixtrans-77.9-22.1175-170.8174.8-179.5176.20113.4I354 M355 F356 T361 N362I354-K358 PolarHBondContact O-N 3.3Å; M355-K358 WeakPolarHBondContact O-CB 3.43Å; M355-K358 PolarHBondContact O-N 3.4Å; F356-K358 PolarHBondContact O-N 2.9Å; K358-T361 PolarHBondContact O-OG1 2.92Å; K358-N362 PolarHBondContact O-ND2 3.39Å
359I32.9Very low41.7Very low92 Ų9291 Ų9147%0.47246%0.459SS..Hα-helixtrans-77.7-48.5175.9-61.2172.5000109.3F356 T361 N362 I363F356-I359 WeakPolarHBondContact O-CB 3.41Å; F356-I359 PolarHBondContact O-N 2.85Å; I359-T361 PolarHBondContact O-N 3.02Å; I359-N362 WeakPolarHBondContact O-CB 3.49Å; I359-N362 PolarHBondContact O-N 3.47Å; I359-I363 HydrophobicContact CG2-CD1 3.88Å; I359-I363 PolarHBondContact O-N 3.28Å; I359-I363 VanDerWaalsContact O-N 3.16Å
360D34.1Very low40.4Very low98 Ų9894 Ų9452%0.52448%0.477SS..Hα-helixtrans-58.2-45.9-177.7-55.7-40.2000111.9F356 N362 I363 E364F356-D360 PolarHBondContact O-N 3.07Å; D360-N362 PolarHBondContact O-N 3.2Å; D360-I363 PolarHBondContact O-N 2.97Å; D360-E364 PolarHBondContact O-N 3.29Å
361T39.2Very low39.1Very low48 Ų48101 Ų10129%0.29451%0.514SS..Hα-helixtrans-62.4-24.7176.252.30000113.8W191 K357 K358 I359 N365W191-T361 HydrophobicContact CH2-CG2 3.96Å; W191-T361 HydrophobicContact CZ3-CG2 3.8Å; K357-T361 PolarHBondContact O-OG1 3.25Å; K358-T361 PolarHBondContact O-OG1 2.92Å; I359-T361 PolarHBondContact O-N 3.02Å; T361-N365 PolarHBondContact O-ND2 2.89Å
362N36.9Very low37.9Very low92 Ų92110 Ų11049%0.49255%0.553SS.*Hα-helixtrans-85.6-18.1176.3-73-15.5000112.4K358 I359 D360 N366K358-N362 PolarHBondContact O-ND2 3.39Å; I359-N362 WeakPolarHBondContact O-CB 3.49Å; I359-N362 PolarHBondContact O-N 3.47Å; D360-N362 PolarHBondContact O-N 3.2Å; N362-N366 PolarHBondContact O-ND2 2.78Å
363I38.3Very low37.1Very low106 Ų106118.3 Ų118.354%0.54459%0.588SS.*Hα-helixtrans-86.4-41.7176.2-65.8171.6000110.6I359 D360 N365 N366 S367I359-I363 HydrophobicContact CG2-CD1 3.88Å; I359-I363 PolarHBondContact O-N 3.28Å; I359-I363 VanDerWaalsContact O-N 3.16Å; D360-I363 PolarHBondContact O-N 2.97Å; I363-N365 PolarHBondContact O-N 3.18Å; I363-N366 PolarHBondContact O-N 3.46Å; I363-S367 WeakPolarHBondContact O-CB 3.49Å; I363-S367 PolarHBondContact O-N 3.25Å; I363-S367 VanDerWaalsContact O-N 3.14Å; I363-S367 PolarHBondContact O-OG 3.29Å
364E34.9Very low35.9Very low112 Ų112120.3 Ų120.352%0.52360%0.604SS.*Hα-helixtrans-64.9-34.4176.3-86-147.583.900114D360 S367 K368D360-E364 PolarHBondContact O-N 3.29Å; E364-S367 WeakPolarHBondContact CA-OG 3.34Å; E364-S367 PolarHBondContact O-OG 3.31Å; E364-K368 IonicContact OE1-NZ 2.87Å; E364-K368 PolarHBondContact OE1-NZ 2.8Å
365N36.6Very low35.2Very low118 Ų118124.7 Ų124.763%0.63163%0.627SS**Hα-helixtrans-79.2-26.9-178.9-76.3-46.8000113T361 I363T361-N365 PolarHBondContact O-ND2 2.89Å; I363-N365 PolarHBondContact O-N 3.18Å
366N36.8Very low34.8Very low124 Ų124124.2 Ų124.266%0.66364%0.635SS**Hα-helixtrans-86.8-20.2176.1-75.9-61000113.6N362 I363N362-N366 PolarHBondContact O-ND2 2.78Å; I363-N366 PolarHBondContact O-N 3.46Å
367S36.3Very low34.3Very low71 Ų71123.1 Ų123.150%0.49764%0.641SS.*Hα-helixtrans-81.7-13.4-179.245.20000114.7I363 E364I363-S367 WeakPolarHBondContact O-CB 3.49Å; I363-S367 PolarHBondContact O-N 3.25Å; I363-S367 VanDerWaalsContact O-N 3.14Å; I363-S367 PolarHBondContact O-OG 3.29Å; E364-S367 WeakPolarHBondContact CA-OG 3.34Å; E364-S367 PolarHBondContact O-OG 3.31Å
368K35.6Very low33.8Very low148 Ų148124 Ų12464%0.64366%0.659SS**THydrogen-bonded Turntrans-89.74.4-178.8-71.6167.1-174.1153.80114.5E364E364-K368 IonicContact OE1-NZ 2.87Å; E364-K368 PolarHBondContact OE1-NZ 2.8Å
369L30.4Very low33.5Very low158 Ų158123.1 Ų123.183%0.82767%0.665SS**THydrogen-bonded Turntrans-117.120.2-174.9-154.770.5000114.9
370L28.8Very low33.4Very low155 Ų155124.4 Ų124.481%0.81268%0.677SS**  trans-136.441.7-175.1-102172.6000115.6
371L27.7Very low33.2Very low160 Ų160125.4 Ų125.484%0.83869%0.687SS**  trans-136.389.3167.2-81.899.9000112.6
372K31.1Very low32.7Very low211 Ų211128.5 Ų128.592%0.91771%0.706SS**  trans173.489.1149.4-99.7161.9-177.7176.90113.4
373K32.9Very low32.3Very low214 Ų214130 Ų13093%0.9372%0.719SS**  -174.7162.7129.2-107.3178.3178.2-177.60110.4
374S29.7Very low31.9Very low102 Ų102130.8 Ų130.871%0.71373%0.728SS**  trans-145.9159.4-156.1-38.20000112.5
375I32Very low31.5Very low154 Ų154131 Ų13179%0.7974%0.738SS**  trans79119.8152.1-65.4158.6000117.8
376S33.9Very low31.3Very low106 Ų106133.6 Ų133.674%0.74175%0.748SS**  trans66.7149.6152.4-67.40000121
377S32.7Very low30.9Very low91 Ų91134 Ų13464%0.63676%0.755SS**  cis-174.4143-20.349.10000110.9
378S32Very low30.4Very low108 Ų108136.6 Ų136.676%0.75577%0.768SS**  trans59.7150.1156.454.70000118.2
379T31.3Very low30.1Very low117 Ų117136 Ų13672%0.71878%0.777SS**  cis-161.2157.62.10.90000109.2
380T30.6Very low30.2Very low120 Ų120135.3 Ų135.374%0.73677%0.773SS**  trans49.5137.1150.256.70000120.6
381T29.7Very low30Very low118 Ų118134.3 Ų134.372%0.72477%0.774SS**  cis-167174.95.76.70000111.2
382T28.7Very low30.3Very low113 Ų113132.5 Ų132.569%0.69377%0.769SS**  trans68.6102.1149.542.40000121.7
383T27.7Very low30.2Very low125 Ų125128.4 Ų128.477%0.76777%0.767SS**  81.4143.6125.151.40000124.2
384T30.2Very low30.2Very low121 Ų121123.1 Ų123.174%0.74276%0.757SS**  trans72.387.5152.937.20000120.8
385T26.6Very low30.3Very low118 Ų118124.3 Ų124.372%0.72477%0.766SS**  44.9109.1116.9-36.70000119.6
386M33.6Very low30.3Very low172 Ų172121.1 Ų121.185%0.84776%0.757SS**  -167.2147.1108.4-99.7-58.8165.200111.5
387T27.6Very low30.3Very low131 Ų131118.9 Ų118.980%0.80474%0.741SS**  trans-83.2137.3-17542.10000113.3
388T25.7Very low30.4Very low126 Ų126119.3 Ų119.377%0.77374%0.742SS**  trans-85.3131.717639.30000113
389T28.6Very low30.4Very low135 Ų135120.1 Ų120.183%0.82874%0.737SS**  trans-12489165.531.90000109.7T391T389-T391 PolarHBondContact O-N 3.2Å
390I32.3Very low30.5Very low145 Ų145120 Ų12074%0.74473%0.731SS**  trans-79.6111.8177.2-57.6176.9000108.8T392I390-T392 HydrophobicContact CG2-CG2 4.34Å; I390-T392 PolarHBondContact O-N 2.98Å
391T26Very low30.4Very low134 Ų134117.4 Ų117.482%0.82272%0.718SS**  trans-81104.8177.445.60000111.6T389T389-T391 PolarHBondContact O-N 3.2Å
392T32.9Very low30.5Very low121 Ų121115.1 Ų115.174%0.74271%0.706SS**  trans-101.294.7172.2450000111.1I390 S394I390-T392 HydrophobicContact CG2-CG2 4.34Å; I390-T392 PolarHBondContact O-N 2.98Å; T392-S394 PolarHBondContact O-N 3.47Å
393S29Very low30.7Very low125 Ų125113.9 Ų113.987%0.87470%0.695SS**  trans-73.689.2177.654.60000111.7
394S33.8Very low31.2Very low104 Ų104110.9 Ų110.973%0.72768%0.679SS**  trans-89.3119.7171.550.80000111.4T392 S396T392-S394 PolarHBondContact O-N 3.47Å; S394-S396 VanDerWaalsContact C-N 3.35Å; S394-S396 PolarHBondContact O-N 3.44Å
395S30.6Very low31.7Very low127 Ų127109.8 Ų109.889%0.88867%0.668SS**  trans-76.777.3-179.1410000112S397S395-S397 PolarHBondContact O-N 3.23Å
396S33.4Very low32.6Very low86 Ų86105.3 Ų105.360%0.60164%0.643SS**  trans-65.3128.4173.252.40000111.4S394S394-S396 VanDerWaalsContact C-N 3.35Å; S394-S396 PolarHBondContact O-N 3.44Å
397S33.2Very low33.6Very low60 Ų60104.1 Ų104.142%0.4264%0.635SS.*  trans-65134-177.51800000111.2S395 L399 I400S395-S397 PolarHBondContact O-N 3.23Å; S397-L399 PolarHBondContact O-N 3.01Å; S397-I400 PolarHBondContact O-N 2.84Å
398P33.9Very low34.8Very low99 Ų9999 Ų9964%0.64360%0.603SS**THydrogen-bonded Turntrans-63-15.1-171.224.5-35.4000114.6I400 S401 S402P398-I400 VanDerWaalsContact C-N 3.32Å; P398-S401 PolarHBondContact O-N 3.13Å; P398-S402 PolarHBondContact O-OG 2.8Å
399L32.5Very low36.4Very low126 Ų12697.4 Ų97.466%0.6658%0.583SS**THydrogen-bonded Turntrans-65-34.9172.8-60.9176.4000112.1S397 S401 S402 L403S397-L399 PolarHBondContact O-N 3.01Å; L399-S401 VanDerWaalsContact C-N 3.35Å; L399-S401 PolarHBondContact O-N 3.16Å; L399-S402 VanDerWaalsContact O-CB 3.29Å; L399-S402 WeakPolarHBondContact O-CB 2.95Å; L399-S402 PolarHBondContact O-N 2.75Å; L399-S402 VanDerWaalsContact O-N 3.12Å; L399-L403 WeakPolarHBondContact O-CD1 3.17Å
400I34.8Very low38.2Very low115 Ų11591 Ų9159%0.5954%0.544SS*.Hα-helixtrans-65.2-41.9179.3-58.9175000110.3S397 P398 S402 L403S397-I400 PolarHBondContact O-N 2.84Å; P398-I400 VanDerWaalsContact C-N 3.32Å; I400-S402 PolarHBondContact O-N 3.14Å; I400-S402 VanDerWaalsContact O-N 3.1Å; I400-L403 PolarHBondContact O-N 2.92Å; I400-L403 VanDerWaalsContact O-N 3.17Å
401S28.4Very low39.8Very low65 Ų6587.9 Ų87.946%0.45554%0.539SS..Hα-helixtrans-60.7-18.3175.8-49.50000113.7P398 L399 S404P398-S401 PolarHBondContact O-N 3.13Å; L399-S401 VanDerWaalsContact C-N 3.35Å; L399-S401 PolarHBondContact O-N 3.16Å; S401-S404 PolarHBondContact O-OG 2.89Å
402S31.5Very low41.3Very low70 Ų7089.5 Ų89.549%0.4953%0.53SS..Hα-helixtrans-81.1-30.2179.3-56.50000112.7P398 L399 I400P398-S402 PolarHBondContact O-OG 2.8Å; L399-S402 VanDerWaalsContact O-CB 3.29Å; L399-S402 WeakPolarHBondContact O-CB 2.95Å; L399-S402 PolarHBondContact O-N 2.75Å; L399-S402 VanDerWaalsContact O-N 3.12Å; I400-S402 PolarHBondContact O-N 3.14Å; I400-S402 VanDerWaalsContact O-N 3.1Å
403L33.2Very low42.8Very low87 Ų8786.4 Ų86.446%0.45551%0.513SS..Hα-helixtrans-83.2-25.1178.3-76.189.6000113.1I22 R343 L399 I400 L405I22-L403 HydrophobicContact CG2-CD2 4.25Å; R343-L403 PolarHBondContact NH2-O 3.36Å; L399-L403 WeakPolarHBondContact O-CD1 3.17Å; I400-L403 PolarHBondContact O-N 2.92Å; I400-L403 VanDerWaalsContact O-N 3.17Å; L403-L405 VanDerWaalsContact C-N 3.26Å; L403-L405 PolarHBondContact O-N 3.49Å
404S37Very low43.8Very low61 Ų6185.4 Ų85.443%0.42749%0.493SS..  trans-80.614.1-176.459.40000115.6S401 A406 Q407S401-S404 PolarHBondContact O-OG 2.89Å; S404-A406 PolarHBondContact O-N 3.34Å; S404-A406 VanDerWaalsContact O-N 3.08Å; S404-Q407 WeakPolarHBondContact O-CG 3.45Å
405L41.7Very low44.6Very low98 Ų9884.2 Ų84.251%0.51348%0.478SS..  trans-77.37.5-164.1-153.567.1000115.8L340 L403L340-L405 HydrophobicContact CD1-CD2 4.22Å; L403-L405 VanDerWaalsContact C-N 3.26Å; L403-L405 PolarHBondContact O-N 3.49Å
406A44.9Very low45.6Very low24 Ų2479.9 Ų79.920%0.19845%0.446CS..  trans-136.467.3179.600000111.2S404 N408S404-A406 PolarHBondContact O-N 3.34Å; S404-A406 VanDerWaalsContact O-N 3.08Å; A406-N408 PolarHBondContact O-N 2.79Å; A406-N408 VanDerWaalsContact O-N 3.09Å
407Q53.8Low46.8Very low147 Ų14777.2 Ų77.269%0.68742%0.424SS*.  trans-70.9-0.5-174.1-63.4-179.6-22.900115.1S404S404-Q407 WeakPolarHBondContact O-CG 3.45Å
408N53.6Low47.8Very low24 Ų2480.6 Ų80.613%0.12843%0.427CS..EExtended strand (participates in β ladder)trans-139.9132.9-171.4-67.2-87.8000111.1A406 F417 T420 L423A406-N408 PolarHBondContact O-N 2.79Å; A406-N408 VanDerWaalsContact O-N 3.09Å; N408-F417 HydrophobicContact CB-CB 4.15Å; N408-F417 PolarHBondContact O-N 2.87Å; N408-T420 VanDerWaalsContact OD1-CG2 3.27Å; N408-T420 WeakPolarHBondContact OD1-CG2 3.23Å; N408-L423 HydrophobicContact CB-CB 4.24Å; N408-L423 HydrophobicContact CB-CD2 3.87Å
409W59.1Low49.5Very low92 Ų9280.3 Ų80.335%0.34842%0.42SS..EExtended strand (participates in β ladder)trans-145.4156.9174.160.884.9000110I415 L423W409-I415 CarbonylContact C-O 3.57Å; W409-I415 VanDerWaalsContact CA-O 3.26Å; W409-I415 WeakPolarHBondContact CA-O 3.49Å; W409-L423 VanDerWaalsContact C-CD1 3.49Å; W409-L423 VanDerWaalsContact O-CD1 3.32Å; W409-L423 WeakPolarHBondContact O-CD1 3.31Å; W409-L423 WeakPolarHBondContact O-CD2 3.47Å
410C67.3Low51.3Low2 Ų278.8 Ų78.81%0.01442%0.416CS..  trans-91.2117.7172.4-1720000111.5R412 C413 F414 I415 F417 L423 H426 H431C410-R412 PolarHBondContact O-N 2.88Å; C410-C413 HydrophobicContact CB-CB 4.33Å; C410-C413 PolarHBondContact O-N 3.26Å; C410-F414 VanDerWaalsContact O-CA 3.32Å; C410-F414 WeakPolarHBondContact O-CA 3.42Å; C410-F414 PolarHBondContact O-N 2.87Å; C410-I415 PolarHBondContact N-O 3.43Å; C410-F417 HydrophobicContact CB-CE2 4.08Å; C410-L423 HydrophobicContact CB-CD1 3.7Å; C410-H426 WeakPolarHBondContact CB-NE2 3.31Å; C410-H431 PolarHBondContact SG-NE2 3.41Å
411A64.9Low53.4Low78 Ų7876.2 Ų76.265%0.64541%0.408SS*.THydrogen-bonded Turntrans-63.6-8.3178.900000115.4
412R59Low55.5Low168 Ų16876.4 Ų76.463%0.63440%0.404SS*.THydrogen-bonded Turntrans-115.4-14.4-178-176.8175.5-176.8-178.72114.2C410 H431C410-R412 PolarHBondContact O-N 2.88Å; R412-H431 WeakPolarHBondContact CB-NE2 3.15Å
413C64.3Low57.7Low56 Ų5674.1 Ų74.138%0.37839%0.386SS..THydrogen-bonded Turntrans-121.3-10.2174-95.50000114.1C410 I415 H426 H431C410-C413 HydrophobicContact CB-CB 4.33Å; C410-C413 PolarHBondContact O-N 3.26Å; C413-I415 HydrophobicContact CB-CD1 4.02Å; C413-I415 HydrophobicContact CB-CG1 4.09Å; C413-I415 PolarHBondContact O-N 3.08Å; C413-I415 VanDerWaalsContact O-N 3.11Å; C413-H426 WeakPolarHBondContact CB-NE2 3.37Å; C413-H431 PolarHBondContact SG-CE1 3.18Å
414F48.4Very low59.9Low104 Ų10472.8 Ų72.846%0.45638%0.382SS..  trans55.720.7-174.5-56.9-83.3000115.1P345 C410P345-F414 HydrophobicContact CB-CB 4.25Å; C410-F414 VanDerWaalsContact O-CA 3.32Å; C410-F414 WeakPolarHBondContact O-CA 3.42Å; C410-F414 PolarHBondContact O-N 2.87Å
415I51.4Low62Low79 Ų7975 Ų7541%0.40539%0.385SS..  trans-82132.9174.3-62.1170.3000109.3W409 C410 C413 F417W409-I415 CarbonylContact C-O 3.57Å; W409-I415 VanDerWaalsContact CA-O 3.26Å; W409-I415 WeakPolarHBondContact CA-O 3.49Å; C410-I415 PolarHBondContact N-O 3.43Å; C413-I415 HydrophobicContact CB-CD1 4.02Å; C413-I415 HydrophobicContact CB-CG1 4.09Å; C413-I415 PolarHBondContact O-N 3.08Å; C413-I415 VanDerWaalsContact O-N 3.11Å; I415-F417 HydrophobicContact CB-CE2 3.9Å; I415-F417 HydrophobicContact CB-CZ 3.89Å; I415-F417 HydrophobicContact CG2-CE1 3.98Å; I415-F417 HydrophobicContact CG2-CE2 3.73Å; I415-F417 HydrophobicContact CG2-CZ 3.41Å; I415-F417 VanDerWaalsContact CG2-CZ 3.41Å; I415-F417 WeakPolarHBondContact O-CD2 2.87Å; I415-F417 WeakPolarHBondContact O-CE2 3.29Å
416T50.4Low63.9Low36 Ų3671.1 Ų71.122%0.22136%0.364CS..EExtended strand (participates in β ladder)trans-89.2139.3176.858.10000111.9E348E348-T416 HydrophobicContact CG-CG2 4.15Å
417F58.9Low65.7Low30 Ų3074.1 Ų74.113%0.13238%0.375CS..EExtended strand (participates in β ladder)trans-125.5141.2179.8-60.8-84.4000110.9N408 C410 I415 D422 L423 H426N408-F417 HydrophobicContact CB-CB 4.15Å; N408-F417 PolarHBondContact O-N 2.87Å; C410-F417 HydrophobicContact CB-CE2 4.08Å; I415-F417 HydrophobicContact CB-CE2 3.9Å; I415-F417 HydrophobicContact CB-CZ 3.89Å; I415-F417 HydrophobicContact CG2-CE1 3.98Å; I415-F417 HydrophobicContact CG2-CE2 3.73Å; I415-F417 HydrophobicContact CG2-CZ 3.41Å; I415-F417 VanDerWaalsContact CG2-CZ 3.41Å; I415-F417 WeakPolarHBondContact O-CD2 2.87Å; I415-F417 WeakPolarHBondContact O-CE2 3.29Å; F417-D422 HydrophobicContact CB-CB 4.29Å; F417-D422 HydrophobicContact CD1-CB 3.65Å; F417-D422 HydrophobicContact CE1-CB 4.49Å; F417-D422 HydrophobicContact CG-CB 4.32Å; F417-L423 HydrophobicContact CB-CB 4.03Å; F417-L423 HydrophobicContact CD2-CB 3.67Å; F417-L423 HydrophobicContact CD2-CD1 3.82Å; F417-L423 HydrophobicContact CD2-CG 4.32Å; F417-L423 HydrophobicContact CE2-CB 4.37Å; F417-L423 HydrophobicContact CE2-CD1 3.9Å; F417-L423 HydrophobicContact CG-CB 3.87Å; F417-H426 HydrophobicContact CE1-CB 3.75Å; F417-H426 HydrophobicContact CE2-CB 4.23Å; F417-H426 AromaticContact CE2-CD2 3.69Å; F417-H426 HydrophobicContact CZ-CB 3.41Å; F417-H426 VanDerWaalsContact CZ-CB 3.41Å; F417-H426 AromaticContact CZ-CD2 3.45Å; F417-H426 VanDerWaalsContact CZ-CD2 3.45Å; F417-H426 WeakPolarHBondContact CZ-CD2 3.48Å; F417-H426 AromaticContact CZ-CG 3.36Å
418R55.2Low67Low131 Ų13175.1 Ų75.149%0.49437%0.373SS..SBendtrans-79.6-26.5174.8-72-176175.7-166-5112.7L340L340-R418 VanDerWaalsContact N-NH2 3.19Å; L340-R418 PolarHBondContact O-NE 3.39Å; L340-R418 PolarHBondContact O-NH2 3.27Å
419L69.4Low68.1Low94 Ų9476.1 Ų76.149%0.49238%0.38SS..SBendtrans-118.7144.9178.8-54.9174.8000110.8S421 D422 L423L419-S421 WeakPolarHBondContact CB-OG 3.41Å; L419-S421 PolarHBondContact O-N 3.36Å; L419-D422 PolarHBondContact O-N 3.23Å; L419-L423 PolarHBondContact O-N 2.93Å
420T70.2Confident68.7Low94 Ų9475 Ų7558%0.57739%0.385SS*.Hα-helixtrans-55.9-36.6168.650.60000111.6N408 D422 V424N408-T420 VanDerWaalsContact OD1-CG2 3.27Å; N408-T420 WeakPolarHBondContact OD1-CG2 3.23Å; T420-D422 VanDerWaalsContact C-N 3.29Å; T420-D422 PolarHBondContact O-N 3.46Å; T420-V424 WeakPolarHBondContact O-CB 3.46Å; T420-V424 VanDerWaalsContact O-CG2 3.3Å; T420-V424 WeakPolarHBondContact O-CG2 3.43Å; T420-V424 PolarHBondContact O-N 3.25Å
421S79.7Confident69.2Low61 Ų6176.3 Ų76.343%0.42739%0.391SS..Hα-helixtrans-57.1-41.3176.752.40000112.8L419 V424 H425L419-S421 WeakPolarHBondContact CB-OG 3.41Å; L419-S421 PolarHBondContact O-N 3.36Å; S421-V424 PolarHBondContact O-N 3.27Å; S421-H425 VanDerWaalsContact O-CB 3.28Å; S421-H425 WeakPolarHBondContact O-CB 3.45Å; S421-H425 PolarHBondContact O-N 3.01Å
422D72.6Confident69.1Low69 Ų6978.5 Ų78.537%0.36939%0.392SS..Hα-helixtrans-79.6-37.3-169.3-51.8-9.5000109.7F417 L419 T420 H425 H426F417-D422 HydrophobicContact CB-CB 4.29Å; F417-D422 HydrophobicContact CD1-CB 3.65Å; F417-D422 HydrophobicContact CE1-CB 4.49Å; F417-D422 HydrophobicContact CG-CB 4.32Å; L419-D422 PolarHBondContact O-N 3.23Å; T420-D422 VanDerWaalsContact C-N 3.29Å; T420-D422 PolarHBondContact O-N 3.46Å; D422-H425 PolarHBondContact O-N 3.47Å; D422-H426 VanDerWaalsContact O-CB 3.31Å; D422-H426 WeakPolarHBondContact O-CB 3.38Å; D422-H426 PolarHBondContact O-N 2.88Å
423L76Confident69Low22 Ų2276.8 Ų76.812%0.11539%0.391CS..Hα-helixtrans-58.1-52.2167.2169.557.2000111.1N408 W409 C410 F417 L419 H425 H426 M427N408-L423 HydrophobicContact CB-CB 4.24Å; N408-L423 HydrophobicContact CB-CD2 3.87Å; W409-L423 VanDerWaalsContact C-CD1 3.49Å; W409-L423 VanDerWaalsContact O-CD1 3.32Å; W409-L423 WeakPolarHBondContact O-CD1 3.31Å; W409-L423 WeakPolarHBondContact O-CD2 3.47Å; C410-L423 HydrophobicContact CB-CD1 3.7Å; F417-L423 HydrophobicContact CB-CB 4.03Å; F417-L423 HydrophobicContact CD2-CB 3.67Å; F417-L423 HydrophobicContact CD2-CD1 3.82Å; F417-L423 HydrophobicContact CD2-CG 4.32Å; F417-L423 HydrophobicContact CE2-CB 4.37Å; F417-L423 HydrophobicContact CE2-CD1 3.9Å; F417-L423 HydrophobicContact CG-CB 3.87Å; L419-L423 PolarHBondContact O-N 2.93Å; L423-H425 VanDerWaalsContact C-N 3.29Å; L423-H425 PolarHBondContact O-N 3.34Å; L423-H426 PolarHBondContact O-N 3.25Å; L423-M427 HydrophobicContact CD1-CG 3.98Å; L423-M427 HydrophobicContact CD1-SD 3.72Å; L423-M427 HydrophobicContact CG-SD 4.03Å; L423-M427 WeakPolarHBondContact O-CG 3.44Å; L423-M427 PolarHBondContact O-N 3.08Å
424V80.1Confident68.1Low59 Ų5976.7 Ų76.736%0.35839%0.394SS..Hα-helixtrans-63.9-36.2-179.21700000111.2T420 S421 R428T420-V424 WeakPolarHBondContact O-CB 3.46Å; T420-V424 VanDerWaalsContact O-CG2 3.3Å; T420-V424 WeakPolarHBondContact O-CG2 3.43Å; T420-V424 PolarHBondContact O-N 3.25Å; S421-V424 PolarHBondContact O-N 3.27Å; V424-R428 WeakPolarHBondContact O-CB 3.17Å; V424-R428 WeakPolarHBondContact O-CD 3.26Å; V424-R428 WeakPolarHBondContact O-CG 3.35Å; V424-R428 PolarHBondContact O-N 2.98Å; V424-R428 VanDerWaalsContact O-N 3.07Å
425H81.5Confident67.6Low107 Ų10779.3 Ų79.350%0.49541%0.413SS..Hα-helixtrans-64.3-50.1173.5-167.3-82000111.4S421 D422 L423 M427 R428 T429S421-H425 VanDerWaalsContact O-CB 3.28Å; S421-H425 WeakPolarHBondContact O-CB 3.45Å; S421-H425 PolarHBondContact O-N 3.01Å; D422-H425 PolarHBondContact O-N 3.47Å; L423-H425 VanDerWaalsContact C-N 3.29Å; L423-H425 PolarHBondContact O-N 3.34Å; H425-M427 PolarHBondContact O-N 2.93Å; H425-R428 CarbonylContact O-C 3.41Å; H425-R428 PolarHBondContact O-N 3.17Å; H425-R428 VanDerWaalsContact O-N 3.08Å; H425-T429 PolarHBondContact O-N 3.18Å; H425-T429 PolarHBondContact O-OG1 2.78Å
426H81.4Confident66.9Low17 Ų1784.9 Ų84.98%0.07943%0.434CS..Hα-helixtrans-58.5-43.2176.416374.2000112.6C410 C413 F417 D422 L423 R428 T429 C430 H431C410-H426 WeakPolarHBondContact CB-NE2 3.31Å; C413-H426 WeakPolarHBondContact CB-NE2 3.37Å; F417-H426 HydrophobicContact CE1-CB 3.75Å; F417-H426 HydrophobicContact CE2-CB 4.23Å; F417-H426 AromaticContact CE2-CD2 3.69Å; F417-H426 HydrophobicContact CZ-CB 3.41Å; F417-H426 VanDerWaalsContact CZ-CB 3.41Å; F417-H426 AromaticContact CZ-CD2 3.45Å; F417-H426 VanDerWaalsContact CZ-CD2 3.45Å; F417-H426 WeakPolarHBondContact CZ-CD2 3.48Å; F417-H426 AromaticContact CZ-CG 3.36Å; D422-H426 VanDerWaalsContact O-CB 3.31Å; D422-H426 WeakPolarHBondContact O-CB 3.38Å; D422-H426 PolarHBondContact O-N 2.88Å; L423-H426 PolarHBondContact O-N 3.25Å; H426-R428 VanDerWaalsContact C-N 3.3Å; H426-R428 PolarHBondContact O-N 2.69Å; H426-T429 PolarHBondContact O-N 2.81Å; H426-T429 PolarHBondContact O-OG1 3.28Å; H426-C430 PolarHBondContact ND1-SG 2.68Å; H426-C430 WeakPolarHBondContact O-CA 3.32Å; H426-C430 VanDerWaalsContact O-CB 3.24Å; H426-C430 WeakPolarHBondContact O-CB 3.47Å; H426-C430 PolarHBondContact O-N 3.09Å; H426-H431 AromaticContact NE2-NE2 3.93Å
427M82.8Confident65.9Low86 Ų8692 Ų9242%0.42447%0.465SS..Hα-helixtrans-61-41.3174.4-69.7174.371.300111.2L423 H425 H431 N432L423-M427 HydrophobicContact CD1-CG 3.98Å; L423-M427 HydrophobicContact CD1-SD 3.72Å; L423-M427 HydrophobicContact CG-SD 4.03Å; L423-M427 WeakPolarHBondContact O-CG 3.44Å; L423-M427 PolarHBondContact O-N 3.08Å; H425-M427 PolarHBondContact O-N 2.93Å; M427-H431 WeakPolarHBondContact O-CB 3.4Å; M427-H431 PolarHBondContact O-N 2.62Å; M427-H431 VanDerWaalsContact O-N 3.11Å; M427-N432 PolarHBondContact O-N 3.23Å
428R80.1Confident64.5Low169 Ų16996 Ų9664%0.63850%0.496SS*.Hα-helixtrans-71-29.2178.6-71.7170.4-177.9-175.32.1114.1V424 H425 H426 N432V424-R428 WeakPolarHBondContact O-CB 3.17Å; V424-R428 WeakPolarHBondContact O-CD 3.26Å; V424-R428 WeakPolarHBondContact O-CG 3.35Å; V424-R428 PolarHBondContact O-N 2.98Å; V424-R428 VanDerWaalsContact O-N 3.07Å; H425-R428 CarbonylContact O-C 3.41Å; H425-R428 PolarHBondContact O-N 3.17Å; H425-R428 VanDerWaalsContact O-N 3.08Å; H426-R428 VanDerWaalsContact C-N 3.3Å; H426-R428 PolarHBondContact O-N 2.69Å; R428-N432 WeakPolarHBondContact O-CB 3.42Å
429T77.1Confident63.2Low45 Ų4595.1 Ų95.128%0.27650%0.501SS..Hα-helixtrans-93.3-43.3178.3570000113.1H425 H426 Q433H425-T429 PolarHBondContact O-N 3.18Å; H425-T429 PolarHBondContact O-OG1 2.78Å; H426-T429 PolarHBondContact O-N 2.81Å; H426-T429 PolarHBondContact O-OG1 3.28Å; T429-Q433 WeakPolarHBondContact O-CG 3.28Å
430C71.9Confident61.6Low69 Ų69101.4 Ų101.447%0.46652%0.52SS..Hα-helixtrans-90.1-19.3-173.9-60.20000114.5H426H426-C430 PolarHBondContact ND1-SG 2.68Å; H426-C430 WeakPolarHBondContact O-CA 3.32Å; H426-C430 VanDerWaalsContact O-CB 3.24Å; H426-C430 WeakPolarHBondContact O-CB 3.47Å; H426-C430 PolarHBondContact O-N 3.09Å
431H77.5Confident60.1Low29 Ų29105 Ų10513%0.13453%0.528CS..THydrogen-bonded Turntrans-115.9-30.8-177.8-62.1-33000114.9C410 R412 C413 H426 M427 Q433 A434C410-H431 PolarHBondContact SG-NE2 3.41Å; R412-H431 WeakPolarHBondContact CB-NE2 3.15Å; C413-H431 PolarHBondContact SG-CE1 3.18Å; H426-H431 AromaticContact NE2-NE2 3.93Å; M427-H431 WeakPolarHBondContact O-CB 3.4Å; M427-H431 PolarHBondContact O-N 2.62Å; M427-H431 VanDerWaalsContact O-N 3.11Å; H431-Q433 PolarHBondContact O-N 2.97Å; H431-A434 WeakPolarHBondContact O-CB 3.27Å; H431-A434 PolarHBondContact O-N 3.26Å
432N63Low57.9Low124 Ų124107.3 Ų107.366%0.66354%0.535SS*.THydrogen-bonded Turntrans-71.4-14.3175.3-65.41.7000113.5M427 R428M427-N432 PolarHBondContact O-N 3.23Å; R428-N432 WeakPolarHBondContact O-CB 3.42Å
433Q56.8Low56.2Low132 Ų132114.4 Ų114.462%0.61756%0.557SS**THydrogen-bonded Turntrans-89.5-1.8177.1-61.9-171.210.300113.8T429 H431 N435 K436T429-Q433 WeakPolarHBondContact O-CG 3.28Å; H431-Q433 PolarHBondContact O-N 2.97Å; Q433-N435 PolarHBondContact O-N 3.21Å; Q433-K436 PolarHBondContact O-N 3.37Å
434A45.2Very low54.3Low53 Ų53119.4 Ų119.444%0.43858%0.583SS.*THydrogen-bonded Turntrans-68.9-4.5-168.400000116.3H431H431-A434 WeakPolarHBondContact O-CB 3.27Å; H431-A434 PolarHBondContact O-N 3.26Å
435N39.3Very low52Low160 Ų160123.2 Ų123.286%0.85660%0.601SS**THydrogen-bonded Turntrans-100.625.9179.2-78.412.4000113.7Q433Q433-N435 PolarHBondContact O-N 3.21Å
436K35.7Very low49.9Very low195 Ų195121.9 Ų121.985%0.84860%0.603SS**  trans-124.8119.9169.4-70.2-169.4175.6-173.60110.8Q433Q433-K436 PolarHBondContact O-N 3.37Å
437H29.7Very low47.7Very low187 Ų187128.2 Ų128.287%0.86663%0.633SS**  trans-65.5167.8175-86.7-114.2000112.6
438S28.8Very low45.5Very low112 Ų112130.7 Ų130.778%0.78364%0.643SS**  trans101.4146.4163.677.90000118.5
439N29.1Very low43.4Very low114 Ų114130.2 Ų130.261%0.6165%0.645SS**  trans56.674.7168.6-67.810000119.4K441 D442N439-K441 PolarHBondContact O-N 3.19Å; N439-D442 WeakPolarHBondContact CB-OD2 3.3Å; N439-D442 PolarHBondContact ND2-OD2 3.01Å
440Y35.4Very low41.6Very low226 Ų226131.8 Ų131.889%0.88666%0.655SS**SBendtrans-65.8-4.8164.9-161.7-100.3000114.8
441K38.6Very low40.2Very low170 Ų170132.6 Ų132.674%0.73965%0.654SS**SBendtrans-99.2-30.4-171-68.1-172.6174.9-1760114.9N439 R443N439-K441 PolarHBondContact O-N 3.19Å; K441-R443 PolarHBondContact O-N 3.41Å
442D34.1Very low38.4Very low109 Ų109136.4 Ų136.458%0.58368%0.675SS**THydrogen-bonded Turntrans-81.2-9.3-165.1-59.4-42.9000114.8N439N439-D442 WeakPolarHBondContact CB-OD2 3.3Å; N439-D442 PolarHBondContact ND2-OD2 3.01Å
443R35.5Very low37.5Very low217 Ų217136.6 Ų136.682%0.81968%0.676SS**THydrogen-bonded Turntrans-87.4-17.4178.8-67.5-169.8-179.9-166.40.3114.6K441K441-R443 PolarHBondContact O-N 3.41Å
444L37Very low36.8Very low127 Ų127135 Ų13567%0.66567%0.671SS**THydrogen-bonded Turntrans-78.1-30.8-179.1-82.2161.4000113.4S446L444-S446 VanDerWaalsContact C-N 3.32Å; L444-S446 PolarHBondContact O-N 3.33Å
445L32.4Very low36.6Very low139 Ų139137 Ų13773%0.72867%0.673SS**Hα-helixtrans-80.2-7.8-177.1-83.377.8000114.6
446S37.3Very low36.8Very low79 Ų79136.6 Ų136.655%0.55266%0.664SS**Hα-helixtrans-73.9-42.7-179.2-170.70000112.6L444L444-S446 VanDerWaalsContact C-N 3.32Å; L444-S446 PolarHBondContact O-N 3.33Å
447H34.1Very low37.2Very low151 Ų151134.6 Ų134.670%0.69966%0.655SS**Hα-helixtrans-83.3-28.6-166.8-122.2-87000114.9
448H36.5Very low37.8Very low138 Ų138132.8 Ų132.864%0.63965%0.645SS**Hα-helixtrans-70.1-36.8179.7-90.2-97.2000113T450 I451H448-T450 PolarHBondContact O-N 3.28Å; H448-I451 WeakPolarHBondContact O-CB 3.28Å; H448-I451 PolarHBondContact O-N 3.39Å
449K37.3Very low38.5Very low158 Ų158134.6 Ų134.669%0.68764%0.641SS**Hα-helixtrans-61.7-21.4-175.3-128.3172.3-173.4173.60113.8L453K449-L453 WeakPolarHBondContact O-CD1 3.4Å
450T39.4Very low39.1Very low78 Ų78135.5 Ų135.548%0.47965%0.646SS.*Hα-helixtrans-79.1-21.7176.3-50.20000113.1H448 I454H448-T450 PolarHBondContact O-N 3.28Å; T450-I454 HydrophobicContact CG2-CD1 4.45Å; T450-I454 WeakPolarHBondContact O-CD1 3.29Å; T450-I454 WeakPolarHBondContact O-CG1 3.46Å
451I42.4Very low39.3Very low87 Ų87130.6 Ų130.645%0.44664%0.635SS.*Hα-helixtrans-81.3-43.4-176.4-60.3177000110.5H448 L453 I454 N455H448-I451 WeakPolarHBondContact O-CB 3.28Å; H448-I451 PolarHBondContact O-N 3.39Å; I451-L453 VanDerWaalsContact C-N 3.29Å; I451-L453 PolarHBondContact O-N 2.79Å; I451-I454 PolarHBondContact O-N 3.44Å; I451-N455 PolarHBondContact O-N 2.83Å; I451-N455 VanDerWaalsContact O-N 3.1Å
452D38.4Very low39.3Very low109 Ų109129.4 Ų129.458%0.58364%0.636SS**Hα-helixtrans-59.5-39175.7-65-39000112.4I454 N455 K456D452-I454 PolarHBondContact O-N 2.77Å; D452-N455 PolarHBondContact O-N 3.07Å; D452-K456 VanDerWaalsContact O-CB 3.26Å; D452-K456 WeakPolarHBondContact O-CB 3.44Å; D452-K456 PolarHBondContact O-N 3.42Å
453L45.1Very low39.4Very low128 Ų128132.5 Ų132.567%0.6765%0.647SS**Hα-helixtrans-67.2-20.7177.2-75.4169.2000113.6K449 I451 K457K449-L453 WeakPolarHBondContact O-CD1 3.4Å; I451-L453 VanDerWaalsContact C-N 3.29Å; I451-L453 PolarHBondContact O-N 2.79Å; L453-K457 WeakPolarHBondContact O-CB 3.2Å
454I41.7Very low39.4Very low99 Ų99130.8 Ų130.851%0.50865%0.651SS.*Hα-helixtrans-87-40175.4-68.5169000110.5T450 I451 D452 K457 K458T450-I454 HydrophobicContact CG2-CD1 4.45Å; T450-I454 WeakPolarHBondContact O-CD1 3.29Å; T450-I454 WeakPolarHBondContact O-CG1 3.46Å; I451-I454 PolarHBondContact O-N 3.44Å; D452-I454 PolarHBondContact O-N 2.77Å; I454-K457 PolarHBondContact O-N 3.14Å; I454-K458 PolarHBondContact O-N 3.13Å
455N40.2Very low39.1Very low93 Ų93132.5 Ų132.550%0.49766%0.661SS.*Hα-helixtrans-69.8-44.2177-72-18.5000111.9I451 D452 K457 K458I451-N455 PolarHBondContact O-N 2.83Å; I451-N455 VanDerWaalsContact O-N 3.1Å; D452-N455 PolarHBondContact O-N 3.07Å; N455-K457 PolarHBondContact O-N 2.97Å; N455-K458 PolarHBondContact O-N 2.86Å
456K44.6Very low39.1Very low152 Ų152131.7 Ų131.766%0.66167%0.666SS**Hα-helixtrans-64.9-20.8176.7-161.3163.4-171.4168.50113.1D452D452-K456 VanDerWaalsContact O-CB 3.26Å; D452-K456 WeakPolarHBondContact O-CB 3.44Å; D452-K456 PolarHBondContact O-N 3.42Å
457K42.8Very low39Very low153 Ų153135.9 Ų135.967%0.66568%0.681SS**Hα-helixtrans-86.6-7.1173.4-165.8163.1-176172.40114.1L453 I454 N455L453-K457 WeakPolarHBondContact O-CB 3.2Å; I454-K457 PolarHBondContact O-N 3.14Å; N455-K457 PolarHBondContact O-N 2.97Å
458K42.9Very low39Very low149 Ų149137 Ų13765%0.64869%0.686SS**Hα-helixtrans-91.9-18.6170.4-76.9-172.3172.6-177.20113.9I454 N455I454-K458 PolarHBondContact O-N 3.13Å; N455-K458 PolarHBondContact O-N 2.86Å
459Q43Very low38.8Very low150 Ų150134.8 Ų134.870%0.70169%0.686SS**Hα-helixtrans-81-22.5176.3-72.3176.6-25.600113.2
460L42.7Very low38.6Very low134 Ų134135.1 Ų135.170%0.70270%0.695SS**THydrogen-bonded Turntrans-92.113.2-178.3-73.3166.7000114.7
461N39.2Very low38.3Very low123 Ų123134.6 Ų134.666%0.65871%0.705SS**THydrogen-bonded Turntrans-122.88-174.5-94.871.3000113.7
462N38.9Very low37.7Very low144 Ų144139.8 Ų139.877%0.7773%0.728SS**SBendtrans-117.85.2-176-74.310.6000114.2
463E36.1Very low37.5Very low175 Ų175139.2 Ų139.282%0.81873%0.733SS**  trans-11560.6-179.4-67.5-174114.100111.5
464M34.5Very low36.9Very low181 Ų181138 Ų13889%0.89273%0.734SS**  trans-151.634.5177.5-143.2167.6-169.300116
465D31.5Very low36.3Very low163 Ų163141 Ų14187%0.87275%0.751SS**SBendtrans-147.571.4173.7-97.3-45.3000111.9
466S32.1Very low35.9Very low121 Ų121141.1 Ų141.185%0.84676%0.759SS**  trans-178.4167.8159.4-90.40000114.1
467I35.1Very low35.4Very low168 Ų168138.9 Ų138.986%0.86276%0.762SS**  trans83116.2172.5-52.2-178.1000115.6
468H35.4Very low35Very low174 Ų174139 Ų13981%0.80677%0.769SS**  trans-87.9153.8-177.5-99.4-130.8000113.7
469S32.6Very low34.5Very low91 Ų91136.9 Ų136.964%0.63677%0.773SS**  trans70.5139137.669.20000122.7
470N32.6Very low34.1Very low165 Ų165134.5 Ų134.588%0.88277%0.773SS**  trans70145150.9-58.8-12.5000119.4
471G31.9Very low33.7Very low67 Ų67135.1 Ų135.169%0.69178%0.777SS**  trans179.4-55.2159.300000121.1
472Q31.7Very low33.4Very low196 Ų196134.3 Ų134.392%0.91678%0.776SS**  trans63.9168.4-174.8-57.1-174.3-7.500118.3
473S33.9Very low33.3Very low98 Ų98132.8 Ų132.869%0.68577%0.772SS**  trans64.478.8156.4450000122
474S31.1Very low33.3Very low101 Ų101131.8 Ų131.871%0.70677%0.772SS**  55.9146.2107.668.60000124
475L30.5Very low33.4Very low164 Ų164126.2 Ų126.286%0.85976%0.761SS**  trans79.7141.9165.2-52.3177.8000115.9
476S31.1Very low33.4Very low94 Ų94124.4 Ų124.466%0.65776%0.756SS**  cis-170.8167.2-14.250.80000111
477S33.4Very low33.5Very low105 Ų105125.4 Ų125.473%0.73475%0.752SS**  trans77.8143.2157.8-52.70000117.3
478L34.7Very low33.4Very low156 Ų156122.6 Ų122.682%0.81774%0.742SS**  cis-135.5157.1-2.2-87.3110.6000112.6
479S32.2Very low33Very low104 Ų104120.5 Ų120.573%0.72774%0.742SS**  trans8.9142.3136.3-48.70000120
480S34.4Very low33Very low100 Ų100121.5 Ų121.570%0.69975%0.749SS**  cis-167.3-164-0.146.50000108.6
481L35.2Very low32.9Very low148 Ų148121 Ų12178%0.77575%0.745SS**  cis-155.6-178.330.3-113.7138.2000112.4
482T33.7Very low33Very low106 Ų106127.1 Ų127.165%0.6576%0.756SS**  trans-38155.4168.249.40000118.2
483T36.2Very low32.9Very low111 Ų111124.2 Ų124.268%0.68175%0.752SS**  cis-178.6167.72.830.30000107.5
484N35.1Very low33Very low155 Ų155124.8 Ų124.883%0.82976%0.756SS**  cis-167.7171.8-20.2-100.511.3000108
485G36.7Very low33Very low64 Ų64125.8 Ų125.866%0.6676%0.758SS**  trans9690.2175.400000112.3
486T32.5Very low33.1Very low125 Ų125126.6 Ų126.677%0.76776%0.759SS**  cis62.7127.740.47.20000112.6
487L34.6Very low33.2Very low142 Ų142127.1 Ų127.174%0.74376%0.763SS**  cis-147.4161.224.8-89.2163000114.7
488T31.6Very low33Very low109 Ų109128 Ų12867%0.66976%0.764SS**  trans47.7125148.855.50000121.5
489T27Very low32.9Very low129 Ų129125.8 Ų125.879%0.79176%0.757SS**  50.9138.373.562.40000114.8
490S33.8Very low32.9Very low112 Ų112126 Ų12678%0.78376%0.755SS**  cis-146.3178.635.355.70000115.3
491L29.1Very low32.7Very low155 Ų155127 Ų12781%0.81276%0.756SS**  trans-88.5154177.1-6073000111.7
492Q35.6Very low32.5Very low195 Ų195125.2 Ų125.291%0.91175%0.752SS**  -167168.6127.6-107.7168.320.300113
493T28.2Very low32.4Very low135 Ų135126.1 Ų126.183%0.82876%0.757SS**  trans-137.3124.9-162.150.70000114.4
494S35.7Very low32.2Very low110 Ų110126.3 Ų126.377%0.76976%0.758SS**  trans-170.6114.5159.141.10000108.7
495T31.1Very low32Very low122 Ų122124.7 Ų124.775%0.74876%0.755SS**  82.2103.763.160.70000115.8
496M33.4Very low31.7Very low181 Ų181126 Ų12689%0.89276%0.759SS**  trans71.3155.7161.6-33.8-147.777.600115.4
497S33.7Very low31.6Very low106 Ų106126.6 Ų126.674%0.74176%0.762SS**  cis-142.7-171.815.1-63.70000113.1
498T29.1Very low31.2Very low123 Ų123123.6 Ų123.676%0.75576%0.759SS**  trans-47.9169.5169.353.30000115
499T32.6Very low31Very low109 Ų109126.4 Ų126.467%0.66977%0.768SS**  cis-167.5148.237.9-22.80000114.4
500T30.8Very low31Very low110 Ų110124.4 Ų124.468%0.67576%0.76SS**  trans47.9132.7143.449.40000125.1
501T31.2Very low30.5Very low120 Ų120124.2 Ų124.274%0.73676%0.757SS**  trans67148.2135.859.40000120.1
502T31.2Very low30.4Very low110 Ų110127.6 Ų127.668%0.67576%0.761SS**  cis-166151.9-6.516.20000110.5
503T31Very low30.2Very low125 Ų125122.4 Ų122.477%0.76775%0.746SS**  trans61.3159.1155.351.80000117.5
504T32.8Very low30.4Very low115 Ų115123.3 Ų123.371%0.70675%0.752SS**  cis-151.71479.9-18.40000111.6
505T30.7Very low30.8Very low122 Ų122124 Ų12475%0.74875%0.745SS**  trans30.4124.3149.251.50000123.6
506A29.9Very low32.2Very low91 Ų91125.3 Ų125.375%0.75275%0.748SS**  trans69.2149130.700000119.6
507T29.8Very low34Very low137 Ų137123.1 Ų123.184%0.8473%0.733SS**  cis-157.2152.9-0-8.80000112.6
508A27.3Very low36.2Very low80 Ų80119.6 Ų119.666%0.66171%0.708SS**  trans71.4152.9150.400000121.6
509L26.7Very low38.8Very low167 Ų167118 Ų11887%0.87469%0.694SS**  trans61.8148.1174.5-56.9112.1000117.5
510S27Very low41.4Very low87 Ų87113 Ų11361%0.60866%0.663SS**  cis-161156.9-3050.60000110.7
511C24.1Very low43.8Very low108 Ų108112.8 Ų112.873%0.7367%0.666SS**  trans34.697.4157.455.70000121
512Y26.3Very low46.1Very low226 Ų226111.9 Ų111.989%0.88666%0.656SS**  trans-147.3150.3150.6-93.7-70.8000114.8
513S30.8Very low48.8Very low87 Ų87109.9 Ų109.961%0.60865%0.646SS**  trans49.7106.716054.30000120.5I515S513-I515 VanDerWaalsContact C-N 3.34Å; S513-I515 PolarHBondContact O-N 3.4Å
514T32.5Very low51.2Low154 Ų154106.1 Ų106.195%0.94563%0.632SS**  trans-76.171.316548.70000112.4
515I45.3Very low53.6Low123 Ų123104.2 Ų104.263%0.63162%0.615SS**  trans-129.3138.4-171.7-66.2-179.4000112S513S513-I515 VanDerWaalsContact C-N 3.34Å; S513-I515 PolarHBondContact O-N 3.4Å
516N59.6Low56.2Low150 Ų150104.3 Ų104.380%0.80261%0.607SS**  trans58.762.8165.6-62-15.2000119.2
517K71.7Confident58.8Low136 Ų136101.3 Ų101.359%0.59158%0.577SS**  trans-77.9124.4155.1-72.2177.7-173.9167.60110.3I519K517-I519 WeakPolarHBondContact O-CG1 3.44Å
518P78.8Confident61.2Low31 Ų31103.9 Ų103.920%0.20158%0.577CS.*  trans-65.3134.5174.721.5-30.2000112.5F527 L533P518-F527 VanDerWaalsContact CD-O 3.31Å; P518-F527 WeakPolarHBondContact CD-O 3.29Å; P518-F527 HydrophobicContact CG-CB 4.29Å; P518-F527 PolarHBondContact O-N 3.23Å; P518-L533 HydrophobicContact CB-CB 4.19Å; P518-L533 HydrophobicContact CB-CD2 3.74Å
519I84.4Confident63.7Low90 Ų90105 Ų10546%0.46257%0.568SS.*BIsolated β-bridgetrans-118.1143.3-175.3-46.7-173.3000110.4K517 G524 E525 Q526K517-I519 WeakPolarHBondContact O-CG1 3.44Å; I519-G524 WeakPolarHBondContact CG2-O 3.46Å; I519-E525 CarbonylContact C-O 3.6Å; I519-E525 WeakPolarHBondContact CA-O 3.43Å; I519-Q526 HydrophobicContact CD1-CG 4.27Å; I519-Q526 HydrophobicContact CG1-CG 4.19Å; I519-Q526 HydrophobicContact CG2-CG 4.47Å
520C86.7Confident66.3Low3 Ų3105 Ų1052%0.0256%0.561CS.*  trans-72.3123.2170.5173.10000111.9L522 C523 G524 E525 F527 L533 H536 M537C520-L522 VanDerWaalsContact C-N 3.26Å; C520-L522 PolarHBondContact O-N 3.43Å; C520-L522 PolarHBondContact SG-N 2.93Å; C520-C523 PolarHBondContact SG-N 2.81Å; C520-C523 PolarHBondContact SG-SG 3.1Å; C520-G524 VanDerWaalsContact O-CA 3.28Å; C520-G524 WeakPolarHBondContact O-CA 3.45Å; C520-G524 PolarHBondContact O-N 3.48Å; C520-E525 HydrophobicContact CB-CB 4.4Å; C520-E525 PolarHBondContact N-O 2.98Å; C520-F527 HydrophobicContact CB-CE2 4Å; C520-L533 HydrophobicContact CB-CD1 4.04Å; C520-H536 VanDerWaalsContact SG-CD2 3.58Å; C520-H536 PolarHBondContact SG-NE2 3.3Å; C520-M537 HydrophobicContact CB-CE 4.21Å; C520-M537 WeakPolarHBondContact SG-CE 3.41Å
521S82.4Confident69Low107 Ų107105.1 Ų105.175%0.74855%0.552SS**THydrogen-bonded Turntrans-73.3-9.6175.850.70000115
522L78.3Confident72Confident101 Ų101104.1 Ų104.153%0.52954%0.536SS..THydrogen-bonded Turntrans-105.9-23.3-176.2-61.1175.4000113.9C520 M537 H540C520-L522 VanDerWaalsContact C-N 3.26Å; C520-L522 PolarHBondContact O-N 3.43Å; C520-L522 PolarHBondContact SG-N 2.93Å; L522-M537 HydrophobicContact CB-CE 4.41Å; L522-M537 HydrophobicContact CD1-CE 3.96Å; L522-M537 HydrophobicContact CG-CE 4.14Å; L522-H540 HydrophobicContact CD1-CB 3.55Å
523C87.8Confident74.8Confident67 Ų6794.9 Ų94.945%0.45350%0.502SS..THydrogen-bonded Turntrans-141.6-0.2177.372.50000115.5C520 E525 H536C520-C523 PolarHBondContact SG-N 2.81Å; C520-C523 PolarHBondContact SG-SG 3.1Å; C523-E525 VanDerWaalsContact C-N 3.31Å; C523-E525 PolarHBondContact O-N 3.26Å; C523-H536 PolarHBondContact SG-CE1 3.12Å; C523-H536 PolarHBondContact SG-NE2 3.47Å
524G83.1Confident77.3Confident46 Ų4694.4 Ų94.447%0.47450%0.495SS..  trans77.90.5176.500000116.4I519 C520 Q526I519-G524 WeakPolarHBondContact CG2-O 3.46Å; C520-G524 VanDerWaalsContact O-CA 3.28Å; C520-G524 WeakPolarHBondContact O-CA 3.45Å; C520-G524 PolarHBondContact O-N 3.48Å; G524-Q526 PolarHBondContact O-N 2.98Å
525E81.8Confident79.7Confident76 Ų7695.4 Ų95.436%0.35548%0.482SS..  trans-58.6132.4176.2-78.5-177.1-172.600111.9I519 C520 C523 F527 H536I519-E525 CarbonylContact C-O 3.6Å; I519-E525 WeakPolarHBondContact CA-O 3.43Å; C520-E525 HydrophobicContact CB-CB 4.4Å; C520-E525 PolarHBondContact N-O 2.98Å; C523-E525 VanDerWaalsContact C-N 3.31Å; C523-E525 PolarHBondContact O-N 3.26Å; E525-F527 HydrophobicContact CB-CE2 3.78Å; E525-F527 HydrophobicContact CB-CZ 3.58Å; E525-F527 VanDerWaalsContact O-CE2 3.23Å; E525-F527 WeakPolarHBondContact O-CE2 3.41Å; E525-F527 WeakPolarHBondContact OE2-CZ 3.46Å; E525-H536 IonicContact OE2-CE1 3.99Å; E525-H536 PolarHBondContact OE2-CE1 3.14Å; E525-H536 IonicContact OE2-ND1 2.65Å; E525-H536 PolarHBondContact OE2-ND1 3.4Å; E525-H536 VanDerWaalsContact OE2-ND1 3.13Å
526Q84.7Confident81.7Confident123 Ų12390.6 Ų90.658%0.57546%0.457SS*.BIsolated β-bridgetrans-94.6132.6176.6-61.6-171.1200111I519 G524I519-Q526 HydrophobicContact CD1-CG 4.27Å; I519-Q526 HydrophobicContact CG1-CG 4.19Å; I519-Q526 HydrophobicContact CG2-CG 4.47Å; G524-Q526 PolarHBondContact O-N 2.98Å
527F86.1Confident82.8Confident28 Ų2886.1 Ų86.112%0.12343%0.432CS..  trans-111.2147.5178.3-60.1-76.8000111.1P518 C520 E525 E529 H532 L533 H536P518-F527 VanDerWaalsContact CD-O 3.31Å; P518-F527 WeakPolarHBondContact CD-O 3.29Å; P518-F527 HydrophobicContact CG-CB 4.29Å; P518-F527 PolarHBondContact O-N 3.23Å; C520-F527 HydrophobicContact CB-CE2 4Å; E525-F527 HydrophobicContact CB-CE2 3.78Å; E525-F527 HydrophobicContact CB-CZ 3.58Å; E525-F527 VanDerWaalsContact O-CE2 3.23Å; E525-F527 WeakPolarHBondContact O-CE2 3.41Å; E525-F527 WeakPolarHBondContact OE2-CZ 3.46Å; F527-E529 VanDerWaalsContact C-N 3.27Å; F527-H532 HydrophobicContact CB-CB 3.96Å; F527-H532 HydrophobicContact CD1-CB 3.68Å; F527-H532 HydrophobicContact CG-CB 4.05Å; F527-L533 HydrophobicContact CB-CB 4.42Å; F527-L533 HydrophobicContact CD2-CB 3.79Å; F527-L533 HydrophobicContact CD2-CD1 3.94Å; F527-L533 HydrophobicContact CD2-CG 4.45Å; F527-L533 HydrophobicContact CE2-CD1 3.98Å; F527-L533 HydrophobicContact CG-CB 4.22Å; F527-H536 HydrophobicContact CE1-CB 4.06Å; F527-H536 HydrophobicContact CE2-CB 4.15Å; F527-H536 AromaticContact CE2-CD2 3.99Å; F527-H536 AromaticContact CE2-CG 3.92Å; F527-H536 HydrophobicContact CZ-CB 3.62Å; F527-H536 AromaticContact CZ-CD2 3.85Å; F527-H536 AromaticContact CZ-CE1 3.92Å; F527-H536 AromaticContact CZ-CG 3.37Å; F527-H536 AromaticContact CZ-ND1 3.44Å; F527-H536 WeakPolarHBondContact CZ-ND1 3.42Å
528K78.6Confident83.3Confident192 Ų19284.9 Ų84.984%0.83543%0.431SS*.SBendtrans-69.6-28171.1-68.8-173.9177.5-176.90112
529E80.6Confident83.2Confident102 Ų10287.5 Ų87.548%0.47745%0.45SS..SBendtrans-139.8148.9-170.5-68.1179.2-144.500112.6F527 H531 H532 L533F527-E529 VanDerWaalsContact C-N 3.27Å; E529-H531 VanDerWaalsContact C-N 3.27Å; E529-H531 PolarHBondContact O-N 3.5Å; E529-H531 IonicContact OE2-CD2 3.68Å; E529-H531 PolarHBondContact OE2-CD2 3.25Å; E529-H531 IonicContact OE2-NE2 2.77Å; E529-H532 WeakPolarHBondContact O-CB 3.21Å; E529-H532 PolarHBondContact O-N 2.9Å; E529-H532 VanDerWaalsContact O-N 3.14Å; E529-L533 PolarHBondContact O-N 2.96Å
530K80.6Confident82.8Confident167 Ų16787 Ų8773%0.72645%0.445SS*.Hα-helixtrans-61.4-34.2179.4-171.3175.3-179.5178.20112.4H532 L533 T534K530-H532 VanDerWaalsContact C-N 3.29Å; K530-H532 PolarHBondContact O-N 3.45Å; K530-L533 PolarHBondContact O-N 3.24Å; K530-T534 PolarHBondContact O-N 3.45Å; K530-T534 PolarHBondContact O-OG1 3.31Å; K530-T534 VanDerWaalsContact O-OG1 3.08Å
531H84.5Confident81Confident91 Ų9196 Ų9642%0.42149%0.485SS..Hα-helixtrans-67.3-30.8179107.556.8000112.4E529 T534 R535E529-H531 VanDerWaalsContact C-N 3.27Å; E529-H531 PolarHBondContact O-N 3.5Å; E529-H531 IonicContact OE2-CD2 3.68Å; E529-H531 PolarHBondContact OE2-CD2 3.25Å; E529-H531 IonicContact OE2-NE2 2.77Å; H531-T534 PolarHBondContact O-N 2.92Å; H531-R535 PolarHBondContact O-N 3.34Å
532H86.7Confident80.9Confident87 Ų8795.5 Ų95.540%0.40347%0.471SS..Hα-helixtrans-69.4-44.8175.4-81.2-116.6000110.3F527 E529 K530 T534 R535 H536F527-H532 HydrophobicContact CB-CB 3.96Å; F527-H532 HydrophobicContact CD1-CB 3.68Å; F527-H532 HydrophobicContact CG-CB 4.05Å; E529-H532 WeakPolarHBondContact O-CB 3.21Å; E529-H532 PolarHBondContact O-N 2.9Å; E529-H532 VanDerWaalsContact O-N 3.14Å; K530-H532 VanDerWaalsContact C-N 3.29Å; K530-H532 PolarHBondContact O-N 3.45Å; H532-T534 VanDerWaalsContact C-N 3.33Å; H532-T534 PolarHBondContact O-N 3.43Å; H532-R535 PolarHBondContact O-N 2.85Å; H532-H536 WeakPolarHBondContact O-CB 3.22Å; H532-H536 PolarHBondContact O-N 2.87Å
533L86.3Confident81Confident31 Ų3195.2 Ų95.216%0.16247%0.468CS..Hα-helixtrans-57.6-44.6170.8174.960.4000111.3P518 C520 F527 E529 K530 R535 H536 M537P518-L533 HydrophobicContact CB-CB 4.19Å; P518-L533 HydrophobicContact CB-CD2 3.74Å; C520-L533 HydrophobicContact CB-CD1 4.04Å; F527-L533 HydrophobicContact CB-CB 4.42Å; F527-L533 HydrophobicContact CD2-CB 3.79Å; F527-L533 HydrophobicContact CD2-CD1 3.94Å; F527-L533 HydrophobicContact CD2-CG 4.45Å; F527-L533 HydrophobicContact CE2-CD1 3.98Å; F527-L533 HydrophobicContact CG-CB 4.22Å; E529-L533 PolarHBondContact O-N 2.96Å; K530-L533 PolarHBondContact O-N 3.24Å; L533-R535 PolarHBondContact O-N 3.42Å; L533-H536 PolarHBondContact O-N 2.85Å; L533-M537 HydrophobicContact CD1-CE 4.33Å; L533-M537 HydrophobicContact CD1-CG 3.85Å; L533-M537 HydrophobicContact CD1-SD 4.48Å; L533-M537 HydrophobicContact CG-CG 4.18Å; L533-M537 WeakPolarHBondContact O-CB 3.36Å; L533-M537 VanDerWaalsContact O-CG 3.22Å; L533-M537 WeakPolarHBondContact O-CG 3.23Å; L533-M537 PolarHBondContact O-N 3.04Å
534T82.6Confident80.6Confident77 Ų7796.8 Ų96.847%0.47247%0.469SS..Hα-helixtrans-60.8-43.5176.9-56.10000112.1K530 H531 H532 H536 M537 L538K530-T534 PolarHBondContact O-N 3.45Å; K530-T534 PolarHBondContact O-OG1 3.31Å; K530-T534 VanDerWaalsContact O-OG1 3.08Å; H531-T534 PolarHBondContact O-N 2.92Å; H532-T534 VanDerWaalsContact C-N 3.33Å; H532-T534 PolarHBondContact O-N 3.43Å; T534-H536 VanDerWaalsContact C-N 3.34Å; T534-H536 PolarHBondContact O-N 2.96Å; T534-M537 PolarHBondContact O-N 2.9Å; T534-L538 WeakPolarHBondContact O-CG 3.48Å; T534-L538 PolarHBondContact O-N 3.47Å
535R84Confident80.5Confident175 Ų17599.8 Ų99.866%0.6647%0.469SS*.Hα-helixtrans-64.7-39.1176.8-170.2-176.7-69.3173.1-0111.6H531 H532 L533 L538H531-R535 PolarHBondContact O-N 3.34Å; H532-R535 PolarHBondContact O-N 2.85Å; L533-R535 PolarHBondContact O-N 3.42Å; R535-L538 WeakPolarHBondContact O-CB 3.31Å; R535-L538 PolarHBondContact O-N 3.02Å
536H87.2Confident80.4Confident23 Ų23101.3 Ų101.311%0.10648%0.476CS..Hα-helixtrans-69-38.7175.817697.9000112.6C520 C523 E525 F527 H532 L533 T534 L538 S539 H540C520-H536 VanDerWaalsContact SG-CD2 3.58Å; C520-H536 PolarHBondContact SG-NE2 3.3Å; C523-H536 PolarHBondContact SG-CE1 3.12Å; C523-H536 PolarHBondContact SG-NE2 3.47Å; E525-H536 IonicContact OE2-CE1 3.99Å; E525-H536 PolarHBondContact OE2-CE1 3.14Å; E525-H536 IonicContact OE2-ND1 2.65Å; E525-H536 PolarHBondContact OE2-ND1 3.4Å; E525-H536 VanDerWaalsContact OE2-ND1 3.13Å; F527-H536 HydrophobicContact CE1-CB 4.06Å; F527-H536 HydrophobicContact CE2-CB 4.15Å; F527-H536 AromaticContact CE2-CD2 3.99Å; F527-H536 AromaticContact CE2-CG 3.92Å; F527-H536 HydrophobicContact CZ-CB 3.62Å; F527-H536 AromaticContact CZ-CD2 3.85Å; F527-H536 AromaticContact CZ-CE1 3.92Å; F527-H536 AromaticContact CZ-CG 3.37Å; F527-H536 AromaticContact CZ-ND1 3.44Å; F527-H536 WeakPolarHBondContact CZ-ND1 3.42Å; H532-H536 WeakPolarHBondContact O-CB 3.22Å; H532-H536 PolarHBondContact O-N 2.87Å; L533-H536 PolarHBondContact O-N 2.85Å; T534-H536 VanDerWaalsContact C-N 3.34Å; T534-H536 PolarHBondContact O-N 2.96Å; H536-L538 PolarHBondContact O-N 3.37Å; H536-S539 PolarHBondContact O-N 3.36Å; H536-S539 PolarHBondContact O-OG 3.08Å; H536-H540 AromaticContact CD2-CD2 3.74Å; H536-H540 AromaticContact CD2-NE2 3.51Å; H536-H540 AromaticContact CE1-NE2 3.61Å; H536-H540 AromaticContact NE2-CD2 3.62Å; H536-H540 AromaticContact NE2-NE2 2.89Å; H536-H540 PolarHBondContact NE2-NE2 2.81Å; H536-H540 PolarHBondContact O-CD2 3.01Å; H536-H540 VanDerWaalsContact O-CD2 3.28Å
537M81.9Confident80.1Confident55 Ų5599.8 Ų99.827%0.27147%0.47SS..Hα-helixtrans-62.1-22.7172-71.6-80.596.200112.8C520 L522 L533 T534C520-M537 HydrophobicContact CB-CE 4.21Å; C520-M537 WeakPolarHBondContact SG-CE 3.41Å; L522-M537 HydrophobicContact CB-CE 4.41Å; L522-M537 HydrophobicContact CD1-CE 3.96Å; L522-M537 HydrophobicContact CG-CE 4.14Å; L533-M537 HydrophobicContact CD1-CE 4.33Å; L533-M537 HydrophobicContact CD1-CG 3.85Å; L533-M537 HydrophobicContact CD1-SD 4.48Å; L533-M537 HydrophobicContact CG-CG 4.18Å; L533-M537 WeakPolarHBondContact O-CB 3.36Å; L533-M537 VanDerWaalsContact O-CG 3.22Å; L533-M537 WeakPolarHBondContact O-CG 3.23Å; L533-M537 PolarHBondContact O-N 3.04Å; T534-M537 PolarHBondContact O-N 2.9Å
538L81.4Confident79.7Confident110 Ų110104.9 Ų104.958%0.57649%0.494SS*.THydrogen-bonded Turntrans-82.8-9.8172.5-66.9169.6000114T534 R535 H536T534-L538 WeakPolarHBondContact O-CG 3.48Å; T534-L538 PolarHBondContact O-N 3.47Å; R535-L538 WeakPolarHBondContact O-CB 3.31Å; R535-L538 PolarHBondContact O-N 3.02Å; H536-L538 PolarHBondContact O-N 3.37Å
539S77.1Confident79.8Confident86 Ų8698.2 Ų98.260%0.60147%0.468SS*.THydrogen-bonded Turntrans-92.4-7.9169.353.90000114.2H536H536-S539 PolarHBondContact O-N 3.36Å; H536-S539 PolarHBondContact O-OG 3.08Å
540H76.5Confident79.7Confident79 Ų7997.9 Ų97.937%0.36647%0.467SS..  trans-90.218.5165.4-64.9-86.7000112.3L522 H536L522-H540 HydrophobicContact CD1-CB 3.55Å; H536-H540 AromaticContact CD2-CD2 3.74Å; H536-H540 AromaticContact CD2-NE2 3.51Å; H536-H540 AromaticContact CE1-NE2 3.61Å; H536-H540 AromaticContact NE2-CD2 3.62Å; H536-H540 AromaticContact NE2-NE2 2.89Å; H536-H540 PolarHBondContact NE2-NE2 2.81Å; H536-H540 PolarHBondContact O-CD2 3.01Å; H536-H540 VanDerWaalsContact O-CD2 3.28Å
541K48Very low79.6Confident194 Ų19491.6 Ų91.684%0.84344%0.444SS*.  trans-144.70-177.6-77.2-168.1173.2-1720110.6K341K341-K541 PolarHBondContact NZ-O 3.37Å; K341-K541 PolarHBondContact NZ-OXT 3.42Å

Retrieved 541 of 541 residues in 658.2 ms (Link to these results)

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