A0A096MW78_PAPAN Loading...

E3 ubiquitin-protein ligase

AlphaFold DB , UniProt , Accession A0A096MW78, Species PAPAN (Papio anubis, Olive baboon), Gene DTX4, Length 619 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
1M37.8Very low76.2Confident233 Ų23359 Ų59100%1.14832%0.324SS*.  0138.50-64.1175-177.400107.2
2L38.9Very low77.7Confident177 Ų17759.8 Ų59.893%0.92732%0.319SS*.  trans-69.2137167.2-73.2167.1000108.7A4L2-A4 PolarHBondContact O-N 3.07Å
3L47.3Very low78.8Confident127 Ų12758.5 Ų58.567%0.66531%0.312SS*.  trans-70.3122.9170.2-73.5167.7000108S5L3-S5 PolarHBondContact O-N 2.97Å
4A65.9Low79.1Confident44 Ų4456.1 Ų56.136%0.36430%0.299SS..EExtended strand (participates in β ladder)trans-74.2109.9170.900000108.3L2 G166 L168L2-A4 PolarHBondContact O-N 3.07Å; A4-G166 PolarHBondContact N-O 2.95Å; A4-G166 PolarHBondContact O-N 2.9Å; A4-G166 VanDerWaalsContact O-N 3.14Å; A4-L168 HydrophobicContact CB-CB 4.11Å
5S81.4Confident78.9Confident57 Ų5760.5 Ų60.540%0.39932%0.317SS..EExtended strand (participates in β ladder)trans-78130.4163.7-630000108.6L3 P83 V164 T165L3-S5 PolarHBondContact O-N 2.97Å; S5-P83 WeakPolarHBondContact O-CD 3.17Å; S5-P83 VanDerWaalsContact O-CG 3.25Å; S5-P83 WeakPolarHBondContact O-CG 3.11Å; S5-V164 WeakPolarHBondContact CA-O 3.14Å; S5-T165 WeakPolarHBondContact OG-CG2 3.44Å
6A90.5Very high78.6Confident5 Ų566.4 Ų66.44%0.04134%0.342CS..EExtended strand (participates in β ladder)trans-133.9147172.200000110.4Y80 M163 V164 L168A6-Y80 HydrophobicContact CB-CD1 4.21Å; A6-M163 WeakPolarHBondContact O-CA 3.24Å; A6-V164 PolarHBondContact N-O 2.84Å; A6-V164 PolarHBondContact O-N 2.85Å; A6-L168 HydrophobicContact CB-CD1 3.9Å
7V93.5Very high78.7Confident0 Ų065.5 Ų65.50%035%0.352CS..EExtended strand (participates in β ladder)trans-90.2125.8174.3174.70000108.2Y80 Y81 P83 P87 M163V7-Y80 CarbonylContact O-C 3.56Å; V7-Y80 WeakPolarHBondContact O-CA 3.42Å; V7-Y81 PolarHBondContact N-O 3.47Å; V7-Y81 PolarHBondContact O-N 2.9Å; V7-P83 HydrophobicContact CG2-CB 4.38Å; V7-P87 HydrophobicContact CG1-CB 3.93Å; V7-P87 HydrophobicContact CG1-CG 4.25Å; V7-M163 HydrophobicContact CG2-CG 4.01Å
8V95.2Very high78.9Confident0 Ų066.2 Ų66.20%035%0.349CS..EExtended strand (participates in β ladder)trans-97.7121-177.9-169.60000109.9E31 R78 N79 Y80 P162 V164V8-E31 HydrophobicContact CB-CG 4.43Å; V8-E31 HydrophobicContact CG1-CG 4.37Å; V8-R78 HydrophobicContact CG1-CG 3.44Å; V8-R78 VanDerWaalsContact CG1-CG 3.44Å; V8-N79 WeakPolarHBondContact CA-O 3.25Å; V8-Y80 HydrophobicContact CG2-CD1 3.96Å; V8-Y80 HydrophobicContact CG2-CE1 3.96Å; V8-P162 PolarHBondContact N-O 3.21Å; V8-P162 WeakPolarHBondContact O-CD 3.47Å; V8-V164 HydrophobicContact CG2-CB 4.18Å; V8-V164 HydrophobicContact CG2-CG1 3.66Å; V8-V164 HydrophobicContact CG2-CG2 3.48Å; V8-V164 VanDerWaalsContact CG2-CG2 3.48Å
9V95.9Very high79.5Confident0 Ų066.1 Ų66.10%034%0.344CS..EExtended strand (participates in β ladder)trans-110.6126171.7-179.80000107.3E11 P21 N79 Y81 P87 M107 Y161V9-E11 HydrophobicContact CG1-CG 3.75Å; V9-P21 HydrophobicContact CG1-CB 3.82Å; V9-N79 PolarHBondContact N-O 2.76Å; V9-N79 PolarHBondContact O-N 3.49Å; V9-Y81 HydrophobicContact CB-CD2 3.86Å; V9-Y81 HydrophobicContact CB-CE2 3.82Å; V9-Y81 HydrophobicContact CG2-CD2 3.49Å; V9-Y81 VanDerWaalsContact CG2-CD2 3.49Å; V9-Y81 HydrophobicContact CG2-CE2 3.88Å; V9-Y81 HydrophobicContact CG2-CG 4.46Å; V9-P87 HydrophobicContact CG2-CB 3.86Å; V9-P87 HydrophobicContact CG2-CG 4.18Å; V9-M107 HydrophobicContact CG1-CE 3.76Å; V9-M107 HydrophobicContact CG1-CG 4.39Å; V9-M107 HydrophobicContact CG2-CE 3.92Å; V9-M107 HydrophobicContact CG2-CG 4.2Å; V9-M107 HydrophobicContact CG2-SD 4.4Å; V9-Y161 HydrophobicContact CB-CD1 4.24Å; V9-Y161 HydrophobicContact CB-CE1 4.37Å; V9-Y161 HydrophobicContact CG1-CD1 4.23Å; V9-Y161 HydrophobicContact CG1-CE1 3.86Å; V9-Y161 HydrophobicContact CG2-CD1 3.75Å; V9-Y161 HydrophobicContact CG2-CE1 4.09Å; V9-Y161 HydrophobicContact CG2-CG 3.99Å
10W96Very high80.2Confident4 Ų464.4 Ų64.42%0.01533%0.333CS..EExtended strand (participates in β ladder)trans-86.5131.5167.3-78.281000109.1Y22 S27 I30 E31 V34 L60 M63 V76 R77 R78W10-Y22 HydrophobicContact CB-CD2 3.8Å; W10-Y22 WeakPolarHBondContact O-CD2 3.19Å; W10-Y22 PolarHBondContact O-N 2.89Å; W10-S27 PolarHBondContact N-OG 3.35Å; W10-I30 HydrophobicContact CB-CD1 3.79Å; W10-I30 HydrophobicContact CD2-CB 4.2Å; W10-I30 HydrophobicContact CD2-CD1 4.29Å; W10-I30 HydrophobicContact CD2-CG2 3.47Å; W10-I30 VanDerWaalsContact CD2-CG2 3.47Å; W10-I30 HydrophobicContact CE3-CG2 3.79Å; W10-I30 HydrophobicContact CG-CB 4.17Å; W10-I30 HydrophobicContact CG-CD1 3.93Å; W10-I30 HydrophobicContact CG-CG2 3.97Å; W10-I30 HydrophobicContact CH2-CG2 3.97Å; W10-I30 HydrophobicContact CZ2-CG2 3.69Å; W10-I30 HydrophobicContact CZ3-CG2 4.01Å; W10-E31 PolarHBondContact NE1-OE1 3.02Å; W10-V34 HydrophobicContact CH2-CG2 4.19Å; W10-V34 HydrophobicContact CZ2-CG2 3.82Å; W10-L60 HydrophobicContact CH2-CD2 3.77Å; W10-L60 HydrophobicContact CZ3-CD2 4.11Å; W10-M63 HydrophobicContact CH2-CE 3.78Å; W10-M63 HydrophobicContact CH2-SD 3.97Å; W10-M63 HydrophobicContact CZ3-CE 3.53Å; W10-M63 HydrophobicContact CZ3-SD 3.99Å; W10-V76 HydrophobicContact CZ3-CG2 4.21Å; W10-R77 WeakPolarHBondContact CA-O 3.35Å; W10-R78 HydrophobicContact CD2-CB 4.27Å; W10-R78 HydrophobicContact CE3-CB 4.44Å; W10-R78 HydrophobicContact CH2-CB 3.85Å; W10-R78 HydrophobicContact CH2-CG 4.39Å; W10-R78 HydrophobicContact CZ2-CB 3.59Å; W10-R78 HydrophobicContact CZ2-CG 3.65Å; W10-R78 HydrophobicContact CZ3-CB 4.27Å
11E96.3Very high80.9Confident2 Ų262 Ų621%0.00932%0.321CS..EExtended strand (participates in β ladder)trans-130.8150.4-176.9-58.2177.49300110.8V9 W19 R20 V76 R77 N79V9-E11 HydrophobicContact CG1-CG 3.75Å; E11-W19 HydrophobicContact CB-CB 4.26Å; E11-W19 HydrophobicContact CB-CE3 4.01Å; E11-R20 CarbonylContact C-O 3.51Å; E11-R20 VanDerWaalsContact CA-O 3.22Å; E11-R20 WeakPolarHBondContact CA-O 3.16Å; E11-V76 CarbonylContact O-C 3.45Å; E11-V76 WeakPolarHBondContact O-CA 3.45Å; E11-R77 HydrophobicContact CB-CG 4.05Å; E11-R77 PolarHBondContact N-O 3.49Å; E11-R77 PolarHBondContact O-N 3.15Å; E11-R77 IonicContact OE1-NH2 3.77Å; E11-R77 PolarHBondContact OE1-NH2 2.83Å; E11-R77 IonicContact OE2-CZ 3.26Å; E11-R77 IonicContact OE2-NE 2.7Å; E11-R77 PolarHBondContact OE2-NE 2.91Å; E11-R77 IonicContact OE2-NH2 3.98Å; E11-R77 PolarHBondContact OE2-NH2 3.43Å; E11-N79 VanDerWaalsContact OE2-CB 3.32Å; E11-N79 WeakPolarHBondContact OE2-CB 3.44Å; E11-N79 PolarHBondContact OE2-ND2 2.85Å
12W94.3Very high83.6Confident69 Ų6951.2 Ų51.226%0.26127%0.268SS..EExtended strand (participates in β ladder)trans-121.6147.117660.7-86.2000111.4N14 R20 Y22 P75 V76W12-N14 HydrophobicContact CE3-CB 4.23Å; W12-N14 HydrophobicContact CH2-CB 4.14Å; W12-N14 HydrophobicContact CZ3-CB 3.6Å; W12-R20 HydrophobicContact CD2-CB 4.11Å; W12-R20 HydrophobicContact CG-CB 4.5Å; W12-R20 HydrophobicContact CH2-CG 4.39Å; W12-R20 HydrophobicContact CZ2-CB 3.95Å; W12-R20 HydrophobicContact CZ2-CG 4.23Å; W12-R20 PolarHBondContact N-O 2.97Å; W12-R20 PolarHBondContact O-N 3.33Å; W12-Y22 HydrophobicContact CB-CE2 3.97Å; W12-Y22 AromaticContact CD1-CD1 3.87Å; W12-Y22 AromaticContact CD1-CE1 3.55Å; W12-Y22 AromaticContact CD1-CE2 3.85Å; W12-Y22 AromaticContact CD1-CZ 3.55Å; W12-Y22 HydrophobicContact CG-CE1 4.26Å; W12-Y22 HydrophobicContact CG-CE2 4.3Å; W12-Y22 AromaticContact CG-CZ 3.93Å; W12-P75 WeakPolarHBondContact CA-O 3.33Å; W12-V76 HydrophobicContact CB-CG1 4.03Å
13L91Very high86.2Confident43 Ų4344.8 Ų44.823%0.22524%0.237CC..EExtended strand (participates in β ladder)trans-86.2119.1-177.7-170.369.2000111G17 W19 R74 P75L13-G17 VanDerWaalsContact CD1-C 3.48Å; L13-W19 HydrophobicContact CB-CD2 4.4Å; L13-W19 HydrophobicContact CB-CE3 4.1Å; L13-W19 HydrophobicContact CB-CH2 4.08Å; L13-W19 HydrophobicContact CB-CZ2 4.35Å; L13-W19 HydrophobicContact CB-CZ3 3.93Å; L13-W19 HydrophobicContact CD1-CD2 4Å; L13-W19 HydrophobicContact CD1-CG 4.27Å; L13-W19 HydrophobicContact CD1-CZ2 4.19Å; L13-R74 WeakPolarHBondContact O-CD 3.23Å; L13-P75 HydrophobicContact CB-CB 4.14Å; L13-P75 HydrophobicContact CB-CG 4.37Å; L13-P75 HydrophobicContact CD2-CB 4.32Å; L13-P75 HydrophobicContact CD2-CG 3.94Å; L13-P75 PolarHBondContact N-O 2.85Å
14N83.6Confident88.4Confident25 Ų2538.8 Ų38.813%0.13421%0.206CC..  trans-83.6175.217682.76.5000112.9W12 H16 G17 R18 R20W12-N14 HydrophobicContact CE3-CB 4.23Å; W12-N14 HydrophobicContact CH2-CB 4.14Å; W12-N14 HydrophobicContact CZ3-CB 3.6Å; N14-H16 PolarHBondContact O-N 3.27Å; N14-H16 WeakPolarHBondContact OD1-CA 3.38Å; N14-H16 PolarHBondContact OD1-N 3.26Å; N14-G17 PolarHBondContact O-N 2.97Å; N14-G17 PolarHBondContact OD1-N 2.85Å; N14-R18 PolarHBondContact N-O 3.18Å; N14-R18 WeakPolarHBondContact OD1-CB 3.33Å; N14-R18 PolarHBondContact OD1-N 3.23Å; N14-R18 PolarHBondContact OD1-O 3.18Å; N14-R20 HydrophobicContact CB-CG 3.88Å
15E76.6Confident89.7Confident121 Ų12138.3 Ų38.357%0.56520%0.203SC*.THydrogen-bonded Turntrans-67.8-19-175.1-56.6-179.2-177.500113.6G17 R74E15-G17 VanDerWaalsContact C-N 3.28Å; E15-R74 IonicContact OE1-CZ 2.77Å; E15-R74 IonicContact OE1-NH1 3.23Å; E15-R74 IonicContact OE1-NH2 2.78Å; E15-R74 PolarHBondContact OE1-NH2 2.99Å
16H73.6Confident90.4Very high156 Ų15635.6 Ų35.672%0.72218%0.184SC*.THydrogen-bonded Turntrans-90.611.8175.4-47.1-51.5000112.2N14 R18N14-H16 PolarHBondContact O-N 3.27Å; N14-H16 WeakPolarHBondContact OD1-CA 3.38Å; N14-H16 PolarHBondContact OD1-N 3.26Å; H16-R18 VanDerWaalsContact C-N 3.28Å; H16-R18 HydrophobicContact CB-CG 4.14Å; H16-R18 PolarHBondContact O-N 3.5Å
17G80.1Confident90.6Very high50 Ų5035.4 Ų35.452%0.51518%0.182SC..SBendtrans70.819.8-178.300000114.1L13 N14 E15L13-G17 VanDerWaalsContact CD1-C 3.48Å; N14-G17 PolarHBondContact O-N 2.97Å; N14-G17 PolarHBondContact OD1-N 2.85Å; E15-G17 VanDerWaalsContact C-N 3.28Å
18R82Confident90.7Very high78 Ų7839.7 Ų39.729%0.29420%0.202SC..  trans-103.3137.6-177.1-53.8-60.7-56.7-137.16.6111.2N14 H16 D106 F131N14-R18 PolarHBondContact N-O 3.18Å; N14-R18 WeakPolarHBondContact OD1-CB 3.33Å; N14-R18 PolarHBondContact OD1-N 3.23Å; N14-R18 PolarHBondContact OD1-O 3.18Å; H16-R18 VanDerWaalsContact C-N 3.28Å; H16-R18 HydrophobicContact CB-CG 4.14Å; H16-R18 PolarHBondContact O-N 3.5Å; R18-D106 IonicContact CZ-OD2 3.68Å; R18-D106 VanDerWaalsContact CZ-OD2 3.23Å; R18-D106 IonicContact NE-OD2 2.83Å; R18-D106 PolarHBondContact NE-OD2 3.31Å; R18-D106 IonicContact NH2-OD2 2.71Å; R18-D106 PolarHBondContact NH2-OD2 3.31Å; R18-F131 VanDerWaalsContact CZ-CZ 3.43Å
19W91Very high90.6Very high64 Ų6441.3 Ų41.324%0.24221%0.209CC..EExtended strand (participates in β ladder)trans-80.4128.1173.1-68.499.4000110.2E11 L13 P75 R77 D106E11-W19 HydrophobicContact CB-CB 4.26Å; E11-W19 HydrophobicContact CB-CE3 4.01Å; L13-W19 HydrophobicContact CB-CD2 4.4Å; L13-W19 HydrophobicContact CB-CE3 4.1Å; L13-W19 HydrophobicContact CB-CH2 4.08Å; L13-W19 HydrophobicContact CB-CZ2 4.35Å; L13-W19 HydrophobicContact CB-CZ3 3.93Å; L13-W19 HydrophobicContact CD1-CD2 4Å; L13-W19 HydrophobicContact CD1-CG 4.27Å; L13-W19 HydrophobicContact CD1-CZ2 4.19Å; W19-P75 HydrophobicContact CH2-CB 3.85Å; W19-P75 HydrophobicContact CZ3-CB 4.47Å; W19-P75 WeakPolarHBondContact CZ3-O 3.49Å; W19-R77 HydrophobicContact CD2-CG 4.05Å; W19-R77 HydrophobicContact CE3-CB 4.41Å; W19-R77 HydrophobicContact CE3-CG 3.65Å; W19-R77 VanDerWaalsContact CG-CZ 3.48Å; W19-R77 HydrophobicContact CH2-CB 3.94Å; W19-R77 HydrophobicContact CH2-CG 4.02Å; W19-R77 HydrophobicContact CZ2-CG 4.4Å; W19-R77 HydrophobicContact CZ3-CB 3.89Å; W19-R77 HydrophobicContact CZ3-CG 3.64Å; W19-D106 VanDerWaalsContact O-CG 3.25Å
20R93Very high90.5Very high33 Ų3341.3 Ų41.313%0.12521%0.209CC..EExtended strand (participates in β ladder)trans-119.6127.9-175.9-52.9-65.8-82139.49.9108.3E11 W12 N14 P104 D106E11-R20 CarbonylContact C-O 3.51Å; E11-R20 VanDerWaalsContact CA-O 3.22Å; E11-R20 WeakPolarHBondContact CA-O 3.16Å; W12-R20 HydrophobicContact CD2-CB 4.11Å; W12-R20 HydrophobicContact CG-CB 4.5Å; W12-R20 HydrophobicContact CH2-CG 4.39Å; W12-R20 HydrophobicContact CZ2-CB 3.95Å; W12-R20 HydrophobicContact CZ2-CG 4.23Å; W12-R20 PolarHBondContact N-O 2.97Å; W12-R20 PolarHBondContact O-N 3.33Å; N14-R20 HydrophobicContact CB-CG 3.88Å; R20-P104 VanDerWaalsContact CZ-O 3.27Å; R20-P104 PolarHBondContact NH1-O 3.32Å; R20-P104 PolarHBondContact NH2-O 3.22Å; R20-D106 VanDerWaalsContact CD-OD1 3.23Å; R20-D106 WeakPolarHBondContact CD-OD1 3.22Å; R20-D106 IonicContact CZ-OD1 2.75Å; R20-D106 IonicContact NE-OD1 3.49Å; R20-D106 IonicContact NH1-OD1 3.22Å; R20-D106 PolarHBondContact NH1-OD1 3.46Å
21P94.9Very high90.3Very high14 Ų1441.3 Ų41.39%0.09121%0.209CC..EExtended strand (participates in β ladder)trans-69.2141.8179.728.6-34.6000111.6V9 M107V9-P21 HydrophobicContact CG1-CB 3.82Å; P21-M107 HydrophobicContact CB-CE 3.79Å; P21-M107 HydrophobicContact CG-CE 4.11Å
22Y95.4Very high90Very high6 Ų643.9 Ų43.92%0.02423%0.231CC..PPolyproline II helixtrans-71.4159155.7-68.7-71.2000109.7W10 W12 V26 I30 L46 L53 I58 Q65 V76 Y161W10-Y22 HydrophobicContact CB-CD2 3.8Å; W10-Y22 WeakPolarHBondContact O-CD2 3.19Å; W10-Y22 PolarHBondContact O-N 2.89Å; W12-Y22 HydrophobicContact CB-CE2 3.97Å; W12-Y22 AromaticContact CD1-CD1 3.87Å; W12-Y22 AromaticContact CD1-CE1 3.55Å; W12-Y22 AromaticContact CD1-CE2 3.85Å; W12-Y22 AromaticContact CD1-CZ 3.55Å; W12-Y22 HydrophobicContact CG-CE1 4.26Å; W12-Y22 HydrophobicContact CG-CE2 4.3Å; W12-Y22 AromaticContact CG-CZ 3.93Å; Y22-V26 HydrophobicContact CD1-CG1 3.89Å; Y22-V26 HydrophobicContact CG-CG1 3.93Å; Y22-I30 HydrophobicContact CD2-CD1 4.06Å; Y22-I30 HydrophobicContact CE2-CD1 4.37Å; Y22-I30 HydrophobicContact CG-CD1 4.46Å; Y22-L46 HydrophobicContact CD1-CD1 4.34Å; Y22-L46 HydrophobicContact CE1-CD1 3.6Å; Y22-L53 HydrophobicContact CD1-CD1 4.11Å; Y22-L53 HydrophobicContact CE1-CD1 4.35Å; Y22-I58 HydrophobicContact CE2-CD1 3.75Å; Y22-Q65 PolarHBondContact OH-NE2 3.35Å; Y22-V76 HydrophobicContact CE2-CG1 4.01Å; Y22-V76 WeakPolarHBondContact OH-CG1 3.43Å; Y22-Y161 WeakPolarHBondContact O-CE1 3.38Å; Y22-Y161 PolarHBondContact O-OH 3.4Å; Y22-Y161 VanDerWaalsContact O-OH 3.06Å
23S93.5Very high89.7Confident42 Ų4241.9 Ų41.929%0.29423%0.226SC..PPolyproline II helixtrans-60.8160.7175.666.60000111.9A25 V26 S27S23-A25 PolarHBondContact O-N 3.22Å; S23-V26 PolarHBondContact O-N 3.46Å; S23-V26 VanDerWaalsContact OG-CG2 3.31Å; S23-V26 WeakPolarHBondContact OG-CG2 3.39Å; S23-V26 PolarHBondContact OG-N 2.65Å; S23-S27 WeakPolarHBondContact O-CB 3.28Å; S23-S27 PolarHBondContact O-N 2.71Å; S23-S27 PolarHBondContact O-OG 2.89Å; S23-S27 VanDerWaalsContact O-OG 3.12Å
24P93.7Very high89.5Confident1 Ų142.1 Ų42.11%0.00623%0.23CC..Hα-helixtrans-61.7-33.6179.2-15.925.3000112.8H28 D158 L159 Y161P24-H28 WeakPolarHBondContact O-CB 3.49Å; P24-H28 PolarHBondContact O-N 3.19Å; P24-H28 PolarHBondContact O-ND1 3.19Å; P24-D158 HydrophobicContact CG-CB 4.21Å; P24-L159 HydrophobicContact CB-CB 3.92Å; P24-L159 WeakPolarHBondContact CB-O 3.29Å; P24-L159 HydrophobicContact CG-CB 4.46Å; P24-L159 WeakPolarHBondContact CG-O 3.44Å; P24-Y161 HydrophobicContact CB-CD1 4.26Å; P24-Y161 HydrophobicContact CB-CD2 4.09Å; P24-Y161 HydrophobicContact CB-CE1 4.33Å; P24-Y161 HydrophobicContact CB-CE2 4.19Å; P24-Y161 HydrophobicContact CB-CG 4.15Å; P24-Y161 HydrophobicContact CG-CD2 3.98Å; P24-Y161 HydrophobicContact CG-CE1 4.32Å; P24-Y161 HydrophobicContact CG-CE2 3.63Å; P24-Y161 HydrophobicContact CG-CG 4.48Å
25A93.4Very high89.5Confident35 Ų3549.5 Ų49.529%0.28926%0.255SS..Hα-helixtrans-66.6-44.3175.500000112.3S23 H28 H29 V49 L159S23-A25 PolarHBondContact O-N 3.22Å; A25-H28 WeakPolarHBondContact O-CB 3.14Å; A25-H28 PolarHBondContact O-N 3.23Å; A25-H29 PolarHBondContact O-N 3.01Å; A25-H29 VanDerWaalsContact O-N 3.08Å; A25-V49 HydrophobicContact CB-CG1 3.92Å; A25-L159 HydrophobicContact CB-CD1 4.37Å
26V95Very high89.6Confident0 Ų046.6 Ų46.60%025%0.252CS..Hα-helixtrans-67.9-39.1176.3172.40000110.7Y22 S23 H28 H29 I30 L46 V49 D50 L53Y22-V26 HydrophobicContact CD1-CG1 3.89Å; Y22-V26 HydrophobicContact CG-CG1 3.93Å; S23-V26 PolarHBondContact O-N 3.46Å; S23-V26 VanDerWaalsContact OG-CG2 3.31Å; S23-V26 WeakPolarHBondContact OG-CG2 3.39Å; S23-V26 PolarHBondContact OG-N 2.65Å; V26-H28 VanDerWaalsContact C-N 3.34Å; V26-H28 PolarHBondContact O-N 2.59Å; V26-H29 PolarHBondContact O-N 3.01Å; V26-I30 HydrophobicContact CG1-CD1 3.86Å; V26-I30 HydrophobicContact CG1-CG1 4.44Å; V26-I30 WeakPolarHBondContact O-CD1 3.43Å; V26-I30 VanDerWaalsContact O-CG1 3.29Å; V26-I30 WeakPolarHBondContact O-CG1 3.46Å; V26-I30 PolarHBondContact O-N 3.22Å; V26-L46 HydrophobicContact CG1-CD2 4.06Å; V26-V49 HydrophobicContact CG2-CB 4.43Å; V26-V49 HydrophobicContact CG2-CG1 4.13Å; V26-D50 HydrophobicContact CG2-CB 4.02Å; V26-L53 HydrophobicContact CG1-CD1 4.28Å; V26-L53 HydrophobicContact CG2-CD1 4.01Å
27S95.4Very high89.2Confident0 Ų040.3 Ų40.30%023%0.23CC..Hα-helixtrans-61-40.6173.3-63.30000112.1W10 S23 I30 E31W10-S27 PolarHBondContact N-OG 3.35Å; S23-S27 WeakPolarHBondContact O-CB 3.28Å; S23-S27 PolarHBondContact O-N 2.71Å; S23-S27 PolarHBondContact O-OG 2.89Å; S23-S27 VanDerWaalsContact O-OG 3.12Å; S27-I30 PolarHBondContact O-N 3.06Å; S27-E31 WeakPolarHBondContact O-CB 3.21Å; S27-E31 WeakPolarHBondContact O-CG 3.49Å; S27-E31 PolarHBondContact O-N 2.87Å
28H94.4Very high88.1Confident91 Ų9144.3 Ų44.342%0.42125%0.247SC..Hα-helixtrans-60.1-43.4172.6-91.7100.7000113.1P24 A25 V26 E31 A32 I160 P162P24-H28 WeakPolarHBondContact O-CB 3.49Å; P24-H28 PolarHBondContact O-N 3.19Å; P24-H28 PolarHBondContact O-ND1 3.19Å; A25-H28 WeakPolarHBondContact O-CB 3.14Å; A25-H28 PolarHBondContact O-N 3.23Å; V26-H28 VanDerWaalsContact C-N 3.34Å; V26-H28 PolarHBondContact O-N 2.59Å; H28-E31 PolarHBondContact O-N 2.58Å; H28-A32 WeakPolarHBondContact O-CB 3.38Å; H28-A32 PolarHBondContact O-N 2.89Å; H28-I160 PolarHBondContact CE1-O 2.91Å; H28-P162 HydrophobicContact CB-CG 4.21Å
29H93.5Very high86.7Confident34 Ų3446 Ų4616%0.15725%0.253CS..Hα-helixtrans-66.1-44.2179.1177.372.8000112.2A25 V26 E31 A32 V33 V44 Q48 V49A25-H29 PolarHBondContact O-N 3.01Å; A25-H29 VanDerWaalsContact O-N 3.08Å; V26-H29 PolarHBondContact O-N 3.01Å; H29-E31 VanDerWaalsContact C-N 3.35Å; H29-E31 PolarHBondContact O-N 3.19Å; H29-A32 PolarHBondContact O-N 2.97Å; H29-V33 PolarHBondContact O-N 3.1Å; H29-V33 VanDerWaalsContact O-N 3.13Å; H29-V44 WeakPolarHBondContact CD2-CG1 3.27Å; H29-V44 VanDerWaalsContact NE2-CG1 3.34Å; H29-V44 WeakPolarHBondContact NE2-CG1 3.2Å; H29-Q48 PolarHBondContact CE1-OE1 3.11Å; H29-Q48 VanDerWaalsContact CE1-OE1 3.28Å; H29-V49 HydrophobicContact CB-CB 4.5Å; H29-V49 HydrophobicContact CB-CG2 3.75Å
30I93.4Very high84.9Confident0 Ų045.6 Ų45.60%026%0.263CS..Hα-helixtrans-61.5-44.7175-58.6158.5000110.3W10 Y22 V26 S27 A32 V33 V34 V44 L46 I58 L60W10-I30 HydrophobicContact CB-CD1 3.79Å; W10-I30 HydrophobicContact CD2-CB 4.2Å; W10-I30 HydrophobicContact CD2-CD1 4.29Å; W10-I30 HydrophobicContact CD2-CG2 3.47Å; W10-I30 VanDerWaalsContact CD2-CG2 3.47Å; W10-I30 HydrophobicContact CE3-CG2 3.79Å; W10-I30 HydrophobicContact CG-CB 4.17Å; W10-I30 HydrophobicContact CG-CD1 3.93Å; W10-I30 HydrophobicContact CG-CG2 3.97Å; W10-I30 HydrophobicContact CH2-CG2 3.97Å; W10-I30 HydrophobicContact CZ2-CG2 3.69Å; W10-I30 HydrophobicContact CZ3-CG2 4.01Å; Y22-I30 HydrophobicContact CD2-CD1 4.06Å; Y22-I30 HydrophobicContact CE2-CD1 4.37Å; Y22-I30 HydrophobicContact CG-CD1 4.46Å; V26-I30 HydrophobicContact CG1-CD1 3.86Å; V26-I30 HydrophobicContact CG1-CG1 4.44Å; V26-I30 WeakPolarHBondContact O-CD1 3.43Å; V26-I30 VanDerWaalsContact O-CG1 3.29Å; V26-I30 WeakPolarHBondContact O-CG1 3.46Å; V26-I30 PolarHBondContact O-N 3.22Å; S27-I30 PolarHBondContact O-N 3.06Å; I30-A32 VanDerWaalsContact C-N 3.34Å; I30-A32 PolarHBondContact O-N 3.25Å; I30-V33 PolarHBondContact O-N 2.97Å; I30-V34 HydrophobicContact CG2-CG2 4.3Å; I30-V34 WeakPolarHBondContact O-CB 3.37Å; I30-V34 VanDerWaalsContact O-CG2 3.26Å; I30-V34 WeakPolarHBondContact O-CG2 3.46Å; I30-V34 PolarHBondContact O-N 2.99Å; I30-V44 HydrophobicContact CG1-CG1 4.05Å; I30-V44 HydrophobicContact CG2-CG2 4.36Å; I30-L46 HydrophobicContact CD1-CD2 4.21Å; I30-L46 HydrophobicContact CG1-CD2 4.08Å; I30-I58 HydrophobicContact CD1-CD1 3.52Å; I30-I58 HydrophobicContact CG1-CD1 4.06Å; I30-L60 HydrophobicContact CG2-CD2 4.03Å
31E92.7Very high83Confident3 Ų346 Ų461%0.01428%0.277CS..Hα-helixtrans-62.3-35.9175.5-82-59.9127.700113.8V8 W10 S27 H28 H29 R35 R78 P162V8-E31 HydrophobicContact CB-CG 4.43Å; V8-E31 HydrophobicContact CG1-CG 4.37Å; W10-E31 PolarHBondContact NE1-OE1 3.02Å; S27-E31 WeakPolarHBondContact O-CB 3.21Å; S27-E31 WeakPolarHBondContact O-CG 3.49Å; S27-E31 PolarHBondContact O-N 2.87Å; H28-E31 PolarHBondContact O-N 2.58Å; H29-E31 VanDerWaalsContact C-N 3.35Å; H29-E31 PolarHBondContact O-N 3.19Å; E31-R35 WeakPolarHBondContact O-CB 3.44Å; E31-R35 PolarHBondContact O-N 2.94Å; E31-R78 VanDerWaalsContact CD-NH2 3.34Å; E31-R78 IonicContact OE1-CZ 2.72Å; E31-R78 IonicContact OE1-NE 3.72Å; E31-R78 PolarHBondContact OE1-NE 2.91Å; E31-R78 IonicContact OE1-NH2 2.83Å; E31-R78 PolarHBondContact OE1-NH2 2.86Å; E31-R78 IonicContact OE2-CZ 3.38Å; E31-R78 IonicContact OE2-NE 3.65Å; E31-R78 IonicContact OE2-NH2 3.2Å; E31-R78 PolarHBondContact OE2-NH2 2.84Å; E31-P162 HydrophobicContact CB-CB 4.24Å; E31-P162 HydrophobicContact CB-CG 4.3Å; E31-P162 HydrophobicContact CG-CB 3.81Å; E31-P162 HydrophobicContact CG-CG 3.97Å
32A89.4Confident82Confident57 Ų5747.2 Ų47.247%0.47129%0.292SS..Hα-helixtrans-64.5-43.617600000111.6H28 H29 I30 R35 A36H28-A32 WeakPolarHBondContact O-CB 3.38Å; H28-A32 PolarHBondContact O-N 2.89Å; H29-A32 PolarHBondContact O-N 2.97Å; I30-A32 VanDerWaalsContact C-N 3.34Å; I30-A32 PolarHBondContact O-N 3.25Å; A32-R35 PolarHBondContact O-N 2.75Å; A32-A36 PolarHBondContact O-N 3.34Å
33V87.6Confident81.4Confident26 Ų2649.7 Ų49.716%0.15831%0.311CS..Hα-helixtrans-68.3-43.9176.5-179.60000111.3H29 I30 R35 A36 G37 A40 V44 L60H29-V33 PolarHBondContact O-N 3.1Å; H29-V33 VanDerWaalsContact O-N 3.13Å; I30-V33 PolarHBondContact O-N 2.97Å; V33-R35 VanDerWaalsContact C-N 3.25Å; V33-R35 PolarHBondContact O-N 3.05Å; V33-A36 WeakPolarHBondContact O-CB 3.48Å; V33-A36 PolarHBondContact O-N 2.68Å; V33-A36 VanDerWaalsContact O-N 3.1Å; V33-G37 PolarHBondContact O-N 3.38Å; V33-G37 VanDerWaalsContact O-N 3.15Å; V33-A40 HydrophobicContact CG1-CB 3.96Å; V33-V44 HydrophobicContact CB-CG2 3.94Å; V33-V44 HydrophobicContact CG1-CG2 3.93Å; V33-V44 HydrophobicContact CG2-CG1 4.26Å; V33-V44 HydrophobicContact CG2-CG2 4.29Å; V33-L60 HydrophobicContact CG1-CD1 4.05Å
34V86.8Confident81.1Confident49 Ų4947.8 Ų47.830%0.29730%0.297SS..Hα-helixtrans-58-38.7174.9168.10000111.6W10 I30 G37 L60W10-V34 HydrophobicContact CH2-CG2 4.19Å; W10-V34 HydrophobicContact CZ2-CG2 3.82Å; I30-V34 HydrophobicContact CG2-CG2 4.3Å; I30-V34 WeakPolarHBondContact O-CB 3.37Å; I30-V34 VanDerWaalsContact O-CG2 3.26Å; I30-V34 WeakPolarHBondContact O-CG2 3.46Å; I30-V34 PolarHBondContact O-N 2.99Å; V34-G37 PolarHBondContact O-N 3.36Å; V34-L60 HydrophobicContact CG2-CD1 3.66Å; V34-L60 HydrophobicContact CG2-CD2 3.69Å; V34-L60 HydrophobicContact CG2-CG 4.3Å
35R85Confident80.7Confident179 Ų17950.2 Ų50.268%0.67531%0.312SS*.Hα-helixtrans-73.8-29.3176.7-167.2-177.4-55.6-173.40.4113.3E31 A32 V33 G37E31-R35 WeakPolarHBondContact O-CB 3.44Å; E31-R35 PolarHBondContact O-N 2.94Å; A32-R35 PolarHBondContact O-N 2.75Å; V33-R35 VanDerWaalsContact C-N 3.25Å; V33-R35 PolarHBondContact O-N 3.05Å; R35-G37 VanDerWaalsContact C-N 3.28Å
36A77.5Confident80.4Confident61 Ų6148.6 Ų48.650%0.50430%0.298SS..Hα-helixtrans-71-24.3173.400000112.8A32 V33 A40A32-A36 PolarHBondContact O-N 3.34Å; V33-A36 WeakPolarHBondContact O-CB 3.48Å; V33-A36 PolarHBondContact O-N 2.68Å; V33-A36 VanDerWaalsContact O-N 3.1Å; A36-A40 HydrophobicContact CB-CB 4.07Å
37G65.7Low79.8Confident24 Ų2449.8 Ų49.825%0.24731%0.311CS..G310 helixtrans72.6-163.8173.200000114V33 V34 R35 R39 A40V33-G37 PolarHBondContact O-N 3.38Å; V33-G37 VanDerWaalsContact O-N 3.15Å; V34-G37 PolarHBondContact O-N 3.36Å; R35-G37 VanDerWaalsContact C-N 3.28Å; G37-R39 PolarHBondContact O-N 2.81Å; G37-A40 PolarHBondContact O-N 3.28Å; G37-A40 VanDerWaalsContact O-N 3.1Å
38P56.4Low79.3Confident134 Ų13456.6 Ų56.687%0.8734%0.343SS*.G310 helixtrans-59.3-11.7-167-2836000116.9A40P38-A40 VanDerWaalsContact C-N 3.34Å
39R53.5Low79Confident114 Ų11455.4 Ų55.443%0.4334%0.342SS..G310 helixtrans-72.9-23.4176.7-56.8-168.3-165.2-177.27113.7G37 G41 R228 L229 P230G37-R39 PolarHBondContact O-N 2.81Å; R39-G41 VanDerWaalsContact C-N 3.27Å; R39-G41 PolarHBondContact O-N 3.34Å; R39-R228 PolarHBondContact NE-O 2.84Å; R39-R228 VanDerWaalsContact NH2-C 3.3Å; R39-L229 VanDerWaalsContact CZ-C 3.45Å; R39-L229 PolarHBondContact NH2-O 3.07Å; R39-P230 PolarHBondContact NH1-O 2.77Å
40A51.9Low78.6Confident54 Ų5454.8 Ų54.845%0.44634%0.34SS..G310 helixtrans-83.90.7-175.700000113.9V33 A36 G37 P38V33-A40 HydrophobicContact CG1-CB 3.96Å; A36-A40 HydrophobicContact CB-CB 4.07Å; G37-A40 PolarHBondContact O-N 3.28Å; G37-A40 VanDerWaalsContact O-N 3.1Å; P38-A40 VanDerWaalsContact C-N 3.34Å
41G54.5Low78.1Confident41 Ų4159.6 Ų59.642%0.42337%0.374SS..  trans79.8151.8-161.900000111.3R39 S43R39-G41 VanDerWaalsContact C-N 3.27Å; R39-G41 PolarHBondContact O-N 3.34Å; G41-S43 PolarHBondContact O-N 3.09Å
42G73Confident77.8Confident40 Ų4068.5 Ų68.541%0.41241%0.407SS..SBendtrans-74.513.2-179.400000114.6L60G42-L60 WeakPolarHBondContact O-CB 3.27Å; G42-L60 PolarHBondContact O-N 2.92Å
43S82.5Confident77.7Confident59 Ų5967.3 Ų67.341%0.41339%0.392SS..EExtended strand (participates in β ladder)trans-141.7140.1-163.3-50.80000113.1G41 I58G41-S43 PolarHBondContact O-N 3.09Å; S43-I58 CarbonylContact C-O 3.59Å; S43-I58 WeakPolarHBondContact CA-O 3.5Å
44V86.8Confident77.3Confident1 Ų168.4 Ų68.41%0.00640%0.404CS..EExtended strand (participates in β ladder)trans-114.9122.3-176.1-169.20000110.2H29 I30 V33 L46 I57 I58 L60H29-V44 WeakPolarHBondContact CD2-CG1 3.27Å; H29-V44 VanDerWaalsContact NE2-CG1 3.34Å; H29-V44 WeakPolarHBondContact NE2-CG1 3.2Å; I30-V44 HydrophobicContact CG1-CG1 4.05Å; I30-V44 HydrophobicContact CG2-CG2 4.36Å; V33-V44 HydrophobicContact CB-CG2 3.94Å; V33-V44 HydrophobicContact CG1-CG2 3.93Å; V33-V44 HydrophobicContact CG2-CG1 4.26Å; V33-V44 HydrophobicContact CG2-CG2 4.29Å; V44-L46 HydrophobicContact CB-CD2 4.46Å; V44-L46 HydrophobicContact CG1-CD2 4.07Å; V44-L46 PolarHBondContact O-N 3.07Å; V44-I57 CarbonylContact O-C 3.49Å; V44-I57 VanDerWaalsContact O-CA 3.27Å; V44-I57 WeakPolarHBondContact O-CA 3.41Å; V44-I58 HydrophobicContact CB-CB 4.35Å; V44-I58 PolarHBondContact N-O 3.33Å; V44-I58 PolarHBondContact O-N 2.79Å; V44-L60 HydrophobicContact CG2-CD1 3.69Å; V44-L60 HydrophobicContact CG2-CD2 4.07Å; V44-L60 HydrophobicContact CG2-CG 3.9Å
45V87.1Confident76.9Confident53 Ų5367.8 Ų67.832%0.32140%0.401SS..EExtended strand (participates in β ladder)trans-92.5100.6-178.9-176.30000109.8G47 Q48 I57V45-G47 PolarHBondContact O-N 2.83Å; V45-G47 VanDerWaalsContact O-N 3.15Å; V45-Q48 HydrophobicContact CB-CG 4.31Å; V45-Q48 HydrophobicContact CG1-CG 4.45Å; V45-Q48 WeakPolarHBondContact O-CB 3.48Å; V45-Q48 WeakPolarHBondContact O-CG 3.25Å; V45-Q48 PolarHBondContact O-N 3.27Å; V45-Q48 VanDerWaalsContact O-N 3.13Å; V45-I57 HydrophobicContact CG1-CG1 4.48Å; V45-I57 HydrophobicContact CG2-CD1 4.12Å; V45-I57 HydrophobicContact CG2-CG1 4.16Å
46L86.4Confident76.7Confident0 Ų061.5 Ų61.50%038%0.378CS..G310 helixtrans-65.7-24.4-169.4-53.8-172.3000113.3Y22 V26 I30 V44 Q48 V49 D50 L53 Y56 I58Y22-L46 HydrophobicContact CD1-CD1 4.34Å; Y22-L46 HydrophobicContact CE1-CD1 3.6Å; V26-L46 HydrophobicContact CG1-CD2 4.06Å; I30-L46 HydrophobicContact CD1-CD2 4.21Å; I30-L46 HydrophobicContact CG1-CD2 4.08Å; V44-L46 HydrophobicContact CB-CD2 4.46Å; V44-L46 HydrophobicContact CG1-CD2 4.07Å; V44-L46 PolarHBondContact O-N 3.07Å; L46-Q48 PolarHBondContact O-N 3.17Å; L46-Q48 VanDerWaalsContact O-N 3.11Å; L46-V49 PolarHBondContact O-N 3.11Å; L46-V49 VanDerWaalsContact O-N 3.11Å; L46-D50 PolarHBondContact O-N 3.39Å; L46-D50 VanDerWaalsContact O-N 3.09Å; L46-L53 HydrophobicContact CB-CB 3.63Å; L46-L53 HydrophobicContact CB-CD1 4.17Å; L46-L53 HydrophobicContact CD1-CB 4.45Å; L46-L53 HydrophobicContact CD1-CD1 4.11Å; L46-Y56 PolarHBondContact N-O 3.4Å; L46-Y56 VanDerWaalsContact N-O 3.07Å; L46-I58 HydrophobicContact CD1-CD1 4.15Å; L46-I58 HydrophobicContact CD1-CG1 4.1Å; L46-I58 HydrophobicContact CD2-CD1 3.86Å; L46-I58 HydrophobicContact CD2-CG1 4.07Å; L46-I58 HydrophobicContact CG-CD1 4.5Å; L46-I58 HydrophobicContact CG-CG1 4.33Å
47G83.1Confident77.1Confident26 Ų2660.2 Ų60.227%0.26836%0.362SS..G310 helixtrans-56.2-19.5172.700000116V45 V49 L53V45-G47 PolarHBondContact O-N 2.83Å; V45-G47 VanDerWaalsContact O-N 3.15Å; G47-V49 PolarHBondContact O-N 2.88Å; G47-L53 PolarHBondContact N-O 2.81Å
48Q83.4Confident78.2Confident142 Ų14259.1 Ų59.166%0.66435%0.35SS*.G310 helixtrans-69.9-16176.5-65.4-175.9-2.800113.2H29 V45 L46H29-Q48 PolarHBondContact CE1-OE1 3.11Å; H29-Q48 VanDerWaalsContact CE1-OE1 3.28Å; V45-Q48 HydrophobicContact CB-CG 4.31Å; V45-Q48 HydrophobicContact CG1-CG 4.45Å; V45-Q48 WeakPolarHBondContact O-CB 3.48Å; V45-Q48 WeakPolarHBondContact O-CG 3.25Å; V45-Q48 PolarHBondContact O-N 3.27Å; V45-Q48 VanDerWaalsContact O-N 3.13Å; L46-Q48 PolarHBondContact O-N 3.17Å; L46-Q48 VanDerWaalsContact O-N 3.11Å
49V88.4Confident79.4Confident66 Ų6655 Ų5540%0.432%0.321SS..THydrogen-bonded Turntrans-130.7-27.4-174.4178.90000113.2A25 V26 H29 L46 G47A25-V49 HydrophobicContact CB-CG1 3.92Å; V26-V49 HydrophobicContact CG2-CB 4.43Å; V26-V49 HydrophobicContact CG2-CG1 4.13Å; H29-V49 HydrophobicContact CB-CB 4.5Å; H29-V49 HydrophobicContact CB-CG2 3.75Å; L46-V49 PolarHBondContact O-N 3.11Å; L46-V49 VanDerWaalsContact O-N 3.11Å; G47-V49 PolarHBondContact O-N 2.88Å
50D85.4Confident80.9Confident22 Ų2251.2 Ų51.212%0.11831%0.309CS..  trans-135.2113.1170-169.5-28.1000109.4V26 L46 R52 L53 A54V26-D50 HydrophobicContact CG2-CB 4.02Å; L46-D50 PolarHBondContact O-N 3.39Å; L46-D50 VanDerWaalsContact O-N 3.09Å; D50-R52 PolarHBondContact O-N 3.31Å; D50-R52 VanDerWaalsContact OD1-CB 3.23Å; D50-R52 WeakPolarHBondContact OD1-CB 3.39Å; D50-R52 WeakPolarHBondContact OD1-CG 3.13Å; D50-R52 IonicContact OD1-CZ 3.75Å; D50-R52 PolarHBondContact OD1-N 3.5Å; D50-R52 IonicContact OD1-NE 2.71Å; D50-R52 PolarHBondContact OD1-NE 2.73Å; D50-R52 IonicContact OD1-NH2 2.68Å; D50-R52 IonicContact OD2-CZ 3.67Å; D50-R52 IonicContact OD2-NE 3.67Å; D50-R52 PolarHBondContact OD2-NE 2.64Å; D50-R52 IonicContact OD2-NH2 3.56Å; D50-R52 PolarHBondContact OD2-NH2 3.46Å; D50-L53 HydrophobicContact CB-CB 4.23Å; D50-L53 HydrophobicContact CB-CD1 4.05Å; D50-L53 HydrophobicContact CB-CG 3.98Å; D50-L53 CarbonylContact O-C 3.51Å; D50-L53 WeakPolarHBondContact O-CA 3.33Å; D50-L53 WeakPolarHBondContact O-CB 3.47Å; D50-L53 PolarHBondContact O-N 3.29Å; D50-A54 PolarHBondContact O-N 2.89Å
51S83.4Confident82.3Confident101 Ų10156.5 Ų56.571%0.70633%0.325SS*.G310 helixtrans-62.9-22.7-178.6570000113.1L53 A54S51-L53 PolarHBondContact O-N 3.09Å; S51-A54 WeakPolarHBondContact O-CB 3.45Å; S51-A54 PolarHBondContact O-N 2.98Å
52R85.3Confident83.5Confident189 Ų18957.4 Ų57.471%0.71333%0.325SS*.G310 helixtrans-71.8-19.5172.7-52.2169.9-64.8178.62.7111.8D50D50-R52 PolarHBondContact O-N 3.31Å; D50-R52 VanDerWaalsContact OD1-CB 3.23Å; D50-R52 WeakPolarHBondContact OD1-CB 3.39Å; D50-R52 WeakPolarHBondContact OD1-CG 3.13Å; D50-R52 IonicContact OD1-CZ 3.75Å; D50-R52 PolarHBondContact OD1-N 3.5Å; D50-R52 IonicContact OD1-NE 2.71Å; D50-R52 PolarHBondContact OD1-NE 2.73Å; D50-R52 IonicContact OD1-NH2 2.68Å; D50-R52 IonicContact OD2-CZ 3.67Å; D50-R52 IonicContact OD2-NE 3.67Å; D50-R52 PolarHBondContact OD2-NE 2.64Å; D50-R52 IonicContact OD2-NH2 3.56Å; D50-R52 PolarHBondContact OD2-NH2 3.46Å
53L87.9Confident84.3Confident32 Ų3258.4 Ų58.417%0.16832%0.319CS..G310 helixtrans-98.111.5173.3-55.5-177.7000112.7Y22 V26 L46 G47 D50 S51 P55 Y56Y22-L53 HydrophobicContact CD1-CD1 4.11Å; Y22-L53 HydrophobicContact CE1-CD1 4.35Å; V26-L53 HydrophobicContact CG1-CD1 4.28Å; V26-L53 HydrophobicContact CG2-CD1 4.01Å; L46-L53 HydrophobicContact CB-CB 3.63Å; L46-L53 HydrophobicContact CB-CD1 4.17Å; L46-L53 HydrophobicContact CD1-CB 4.45Å; L46-L53 HydrophobicContact CD1-CD1 4.11Å; G47-L53 PolarHBondContact N-O 2.81Å; D50-L53 HydrophobicContact CB-CB 4.23Å; D50-L53 HydrophobicContact CB-CD1 4.05Å; D50-L53 HydrophobicContact CB-CG 3.98Å; D50-L53 CarbonylContact O-C 3.51Å; D50-L53 WeakPolarHBondContact O-CA 3.33Å; D50-L53 WeakPolarHBondContact O-CB 3.47Å; D50-L53 PolarHBondContact O-N 3.29Å; S51-L53 PolarHBondContact O-N 3.09Å; L53-P55 VanDerWaalsContact C-CD 3.46Å; L53-Y56 HydrophobicContact CB-CD2 4.32Å; L53-Y56 HydrophobicContact CD2-CD2 4.13Å; L53-Y56 HydrophobicContact CD2-CE2 4.29Å; L53-Y56 PolarHBondContact O-N 3.25Å
54A79.9Confident84.6Confident49 Ų4957.5 Ų57.541%0.40531%0.31SS..THydrogen-bonded Turntrans-47.6-44.517700000115.8D50 S51 Y56D50-A54 PolarHBondContact O-N 2.89Å; S51-A54 WeakPolarHBondContact O-CB 3.45Å; S51-A54 PolarHBondContact O-N 2.98Å; A54-Y56 PolarHBondContact O-N 2.9Å
55P76.8Confident84.7Confident36 Ų3657.7 Ų57.723%0.23431%0.311CS..THydrogen-bonded Turntrans-80.710-179.933.5-36.5000113.8L53 R67 Q68L53-P55 VanDerWaalsContact C-CD 3.46Å; P55-R67 HydrophobicContact CB-CG 4.25Å; P55-R67 HydrophobicContact CG-CG 4.42Å; P55-R67 CarbonylContact O-C 3.5Å; P55-R67 WeakPolarHBondContact O-CA 3.27Å; P55-Q68 PolarHBondContact O-N 2.88Å
56Y82.3Confident84.3Confident47 Ų4758.4 Ų58.418%0.18431%0.31CS..EExtended strand (participates in β ladder)trans-114.9130-175.7-61.7-91.5000112.8L46 L53 A54 Q65 F66 R67L46-Y56 PolarHBondContact N-O 3.4Å; L46-Y56 VanDerWaalsContact N-O 3.07Å; L53-Y56 HydrophobicContact CB-CD2 4.32Å; L53-Y56 HydrophobicContact CD2-CD2 4.13Å; L53-Y56 HydrophobicContact CD2-CE2 4.29Å; L53-Y56 PolarHBondContact O-N 3.25Å; A54-Y56 PolarHBondContact O-N 2.9Å; Y56-Q65 HydrophobicContact CD1-CG 3.74Å; Y56-Q65 VanDerWaalsContact CD1-NE2 3.28Å; Y56-Q65 HydrophobicContact CG-CG 4.35Å; Y56-F66 WeakPolarHBondContact CA-O 3.41Å; Y56-R67 HydrophobicContact CD1-CB 3.73Å; Y56-R67 HydrophobicContact CD1-CG 3.64Å; Y56-R67 HydrophobicContact CD2-CG 4.43Å; Y56-R67 HydrophobicContact CE1-CB 3.73Å; Y56-R67 HydrophobicContact CE1-CG 3.46Å; Y56-R67 VanDerWaalsContact CE1-CG 3.46Å; Y56-R67 HydrophobicContact CE2-CG 4.28Å; Y56-R67 HydrophobicContact CG-CG 4.17Å
57I84.4Confident84.1Confident35 Ų3561.5 Ų61.518%0.17932%0.321CS..EExtended strand (participates in β ladder)trans-119.9135.6171.4-61.5-176.6000108.3V44 V45 Q65 F66 Q68V44-I57 CarbonylContact O-C 3.49Å; V44-I57 VanDerWaalsContact O-CA 3.27Å; V44-I57 WeakPolarHBondContact O-CA 3.41Å; V45-I57 HydrophobicContact CG1-CG1 4.48Å; V45-I57 HydrophobicContact CG2-CD1 4.12Å; V45-I57 HydrophobicContact CG2-CG1 4.16Å; I57-Q65 CarbonylContact O-C 3.54Å; I57-Q65 WeakPolarHBondContact O-CA 3.42Å; I57-F66 PolarHBondContact N-O 3.01Å; I57-F66 PolarHBondContact O-N 3.08Å; I57-Q68 HydrophobicContact CD1-CG 4.08Å; I57-Q68 HydrophobicContact CG1-CG 4.17Å
58I88.8Confident83Confident0 Ų065.3 Ų65.30%033%0.332CS..EExtended strand (participates in β ladder)trans-93.7123.7167.5-65.1177.1000108.7Y22 I30 S43 V44 L46 L60 N64 Q65 V76Y22-I58 HydrophobicContact CE2-CD1 3.75Å; I30-I58 HydrophobicContact CD1-CD1 3.52Å; I30-I58 HydrophobicContact CG1-CD1 4.06Å; S43-I58 CarbonylContact C-O 3.59Å; S43-I58 WeakPolarHBondContact CA-O 3.5Å; V44-I58 HydrophobicContact CB-CB 4.35Å; V44-I58 PolarHBondContact N-O 3.33Å; V44-I58 PolarHBondContact O-N 2.79Å; L46-I58 HydrophobicContact CD1-CD1 4.15Å; L46-I58 HydrophobicContact CD1-CG1 4.1Å; L46-I58 HydrophobicContact CD2-CD1 3.86Å; L46-I58 HydrophobicContact CD2-CG1 4.07Å; L46-I58 HydrophobicContact CG-CD1 4.5Å; L46-I58 HydrophobicContact CG-CG1 4.33Å; I58-L60 HydrophobicContact CG2-CD2 3.96Å; I58-N64 CarbonylContact C-O 3.34Å; I58-N64 WeakPolarHBondContact CA-O 3.2Å; I58-Q65 HydrophobicContact CG1-CB 4.18Å; I58-Q65 HydrophobicContact CG1-CG 4.35Å; I58-V76 HydrophobicContact CD1-CG1 4.13Å; I58-V76 HydrophobicContact CG1-CG1 4.27Å; I58-V76 HydrophobicContact CG2-CG2 3.73Å
59D83.6Confident81.5Confident47 Ų4762.8 Ų62.825%0.25132%0.323SS..EExtended strand (participates in β ladder)trans-85114.9160.617229.8000109.5Q61 S62 M63 N64D59-Q61 VanDerWaalsContact C-N 3.26Å; D59-Q61 PolarHBondContact O-N 2.82Å; D59-Q61 WeakPolarHBondContact OD1-CB 3.42Å; D59-Q61 PolarHBondContact OD1-N 3.42Å; D59-S62 VanDerWaalsContact CG-OG 3.31Å; D59-S62 WeakPolarHBondContact OD2-CB 3.31Å; D59-S62 PolarHBondContact OD2-N 3.33Å; D59-S62 PolarHBondContact OD2-OG 2.91Å; D59-M63 VanDerWaalsContact O-CA 3.31Å; D59-M63 WeakPolarHBondContact O-CA 3.42Å; D59-M63 PolarHBondContact O-N 2.88Å; D59-N64 PolarHBondContact N-O 3.19Å; D59-N64 PolarHBondContact O-N 3.28Å
60L83.8Confident80Confident35 Ų3560.7 Ų60.718%0.18331%0.311CS..THydrogen-bonded Turntrans-74.6-16.7178.4-61.5172.5000112.1W10 I30 V33 V34 G42 V44 I58W10-L60 HydrophobicContact CH2-CD2 3.77Å; W10-L60 HydrophobicContact CZ3-CD2 4.11Å; I30-L60 HydrophobicContact CG2-CD2 4.03Å; V33-L60 HydrophobicContact CG1-CD1 4.05Å; V34-L60 HydrophobicContact CG2-CD1 3.66Å; V34-L60 HydrophobicContact CG2-CD2 3.69Å; V34-L60 HydrophobicContact CG2-CG 4.3Å; G42-L60 WeakPolarHBondContact O-CB 3.27Å; G42-L60 PolarHBondContact O-N 2.92Å; V44-L60 HydrophobicContact CG2-CD1 3.69Å; V44-L60 HydrophobicContact CG2-CD2 4.07Å; V44-L60 HydrophobicContact CG2-CG 3.9Å; I58-L60 HydrophobicContact CG2-CD2 3.96Å
61Q81Confident78.7Confident165 Ų16560.4 Ų60.477%0.77131%0.313SS*.THydrogen-bonded Turntrans-83.7-38.9179.7-175.157.293.500112.5D59D59-Q61 VanDerWaalsContact C-N 3.26Å; D59-Q61 PolarHBondContact O-N 2.82Å; D59-Q61 WeakPolarHBondContact OD1-CB 3.42Å; D59-Q61 PolarHBondContact OD1-N 3.42Å
62S80.3Confident78.1Confident60 Ų6057.2 Ų57.242%0.4229%0.289SS..THydrogen-bonded Turntrans-85.9-19.1169.758.40000113.8D59 N64D59-S62 VanDerWaalsContact CG-OG 3.31Å; D59-S62 WeakPolarHBondContact OD2-CB 3.31Å; D59-S62 PolarHBondContact OD2-N 3.33Å; D59-S62 PolarHBondContact OD2-OG 2.91Å; S62-N64 PolarHBondContact O-OD1 3.34Å; S62-N64 PolarHBondContact OG-N 2.86Å
63M90.1Very high77.8Confident62 Ų6252.9 Ų52.931%0.30528%0.28SS..THydrogen-bonded Turntrans59.747.8-166.5-64.5-71.5-67.700111.8W10 D59 V76 R78W10-M63 HydrophobicContact CH2-CE 3.78Å; W10-M63 HydrophobicContact CH2-SD 3.97Å; W10-M63 HydrophobicContact CZ3-CE 3.53Å; W10-M63 HydrophobicContact CZ3-SD 3.99Å; D59-M63 VanDerWaalsContact O-CA 3.31Å; D59-M63 WeakPolarHBondContact O-CA 3.42Å; D59-M63 PolarHBondContact O-N 2.88Å; M63-V76 VanDerWaalsContact C-CG2 3.41Å; M63-V76 HydrophobicContact CB-CG2 4.34Å; M63-V76 HydrophobicContact CE-CG2 4.39Å; M63-V76 WeakPolarHBondContact O-CG2 3.4Å; M63-V76 PolarHBondContact O-N 3.31Å; M63-R78 HydrophobicContact CE-CB 4.4Å
64N87.7Confident77.6Confident39 Ų3953.2 Ų53.221%0.20928%0.279CS..EExtended strand (participates in β ladder)trans-125.4136.4174-77.197000111.8I58 D59 S62 L73 R74I58-N64 CarbonylContact C-O 3.34Å; I58-N64 WeakPolarHBondContact CA-O 3.2Å; D59-N64 PolarHBondContact N-O 3.19Å; D59-N64 PolarHBondContact O-N 3.28Å; S62-N64 PolarHBondContact O-OD1 3.34Å; S62-N64 PolarHBondContact OG-N 2.86Å; N64-L73 HydrophobicContact CB-CD2 3.95Å; N64-R74 CarbonylContact C-O 3.47Å; N64-R74 VanDerWaalsContact CA-O 3.31Å; N64-R74 WeakPolarHBondContact CA-O 2.99Å; N64-R74 PolarHBondContact ND2-O 3.22Å
65Q88.6Confident78.2Confident5 Ų553.4 Ų53.42%0.02328%0.276CS..EExtended strand (participates in β ladder)trans-77.3124.9156.4-175.5-170.552.300108.6Y22 Y56 I57 I58 L73 R74 V76Y22-Q65 PolarHBondContact OH-NE2 3.35Å; Y56-Q65 HydrophobicContact CD1-CG 3.74Å; Y56-Q65 VanDerWaalsContact CD1-NE2 3.28Å; Y56-Q65 HydrophobicContact CG-CG 4.35Å; I57-Q65 CarbonylContact O-C 3.54Å; I57-Q65 WeakPolarHBondContact O-CA 3.42Å; I58-Q65 HydrophobicContact CG1-CB 4.18Å; I58-Q65 HydrophobicContact CG1-CG 4.35Å; Q65-L73 CarbonylContact O-C 3.54Å; Q65-L73 WeakPolarHBondContact O-CA 3.43Å; Q65-R74 HydrophobicContact CB-CB 4.46Å; Q65-R74 PolarHBondContact N-O 3.39Å; Q65-R74 PolarHBondContact O-N 2.78Å; Q65-V76 HydrophobicContact CB-CG1 3.72Å
66F79.1Confident79.1Confident69 Ų6952 Ų5230%0.30327%0.267SS..EExtended strand (participates in β ladder)trans-105.3128.7170.8173.9-107.9000109.3Y56 I57 Q68 L73Y56-F66 WeakPolarHBondContact CA-O 3.41Å; I57-F66 PolarHBondContact N-O 3.01Å; I57-F66 PolarHBondContact O-N 3.08Å; F66-Q68 HydrophobicContact CD1-CG 4.14Å; F66-Q68 HydrophobicContact CE1-CB 4.29Å; F66-Q68 HydrophobicContact CE1-CG 4.06Å; F66-L73 HydrophobicContact CB-CD2 3.84Å; F66-L73 HydrophobicContact CD2-CD2 3.82Å; F66-L73 HydrophobicContact CD2-CG 4.22Å; F66-L73 HydrophobicContact CG-CD2 4.32Å
67R82.3Confident79.7Confident65 Ų6553.1 Ų53.125%0.24527%0.271CS..EExtended strand (participates in β ladder)trans-95.3119.9170.2-159.4-169155.4-166.6-6.9109.6P55 Y56 D69 T70 G71 T72P55-R67 HydrophobicContact CB-CG 4.25Å; P55-R67 HydrophobicContact CG-CG 4.42Å; P55-R67 CarbonylContact O-C 3.5Å; P55-R67 WeakPolarHBondContact O-CA 3.27Å; Y56-R67 HydrophobicContact CD1-CB 3.73Å; Y56-R67 HydrophobicContact CD1-CG 3.64Å; Y56-R67 HydrophobicContact CD2-CG 4.43Å; Y56-R67 HydrophobicContact CE1-CB 3.73Å; Y56-R67 HydrophobicContact CE1-CG 3.46Å; Y56-R67 VanDerWaalsContact CE1-CG 3.46Å; Y56-R67 HydrophobicContact CE2-CG 4.28Å; Y56-R67 HydrophobicContact CG-CG 4.17Å; R67-D69 VanDerWaalsContact C-N 3.35Å; R67-D69 VanDerWaalsContact CD-OD1 3.24Å; R67-D69 WeakPolarHBondContact CD-OD1 3.34Å; R67-D69 WeakPolarHBondContact CG-OD1 3.03Å; R67-D69 IonicContact CZ-OD1 3.16Å; R67-D69 VanDerWaalsContact CZ-OD1 3.31Å; R67-D69 IonicContact CZ-OD2 3.62Å; R67-D69 VanDerWaalsContact CZ-OD2 3.31Å; R67-D69 IonicContact NE-OD1 3.79Å; R67-D69 PolarHBondContact NE-OD1 2.91Å; R67-D69 IonicContact NE-OD2 2.73Å; R67-D69 PolarHBondContact NE-OD2 3.48Å; R67-D69 IonicContact NH2-OD1 2.71Å; R67-D69 IonicContact NH2-OD2 2.72Å; R67-D69 PolarHBondContact NH2-OD2 2.64Å; R67-D69 PolarHBondContact O-N 3.46Å; R67-T70 WeakPolarHBondContact CD-OG1 3.29Å; R67-G71 WeakPolarHBondContact O-CA 3.34Å; R67-G71 PolarHBondContact O-N 3.23Å; R67-T72 PolarHBondContact N-O 3.31Å
68Q59.8Low80.1Confident105 Ų10555.1 Ų55.149%0.49128%0.276SS..THydrogen-bonded Turntrans-69.6-24.8-165.3-63.8-179.1-87.700115P55 I57 F66P55-Q68 PolarHBondContact O-N 2.88Å; I57-Q68 HydrophobicContact CD1-CG 4.08Å; I57-Q68 HydrophobicContact CG1-CG 4.17Å; F66-Q68 HydrophobicContact CD1-CG 4.14Å; F66-Q68 HydrophobicContact CE1-CB 4.29Å; F66-Q68 HydrophobicContact CE1-CG 4.06Å
69D52.7Low80.3Confident89 Ų8956.6 Ų56.648%0.47628%0.284SS..THydrogen-bonded Turntrans-93.4-31.3-176.455.1-1.6000113.3R67R67-D69 VanDerWaalsContact C-N 3.35Å; R67-D69 VanDerWaalsContact CD-OD1 3.24Å; R67-D69 WeakPolarHBondContact CD-OD1 3.34Å; R67-D69 WeakPolarHBondContact CG-OD1 3.03Å; R67-D69 IonicContact CZ-OD1 3.16Å; R67-D69 VanDerWaalsContact CZ-OD1 3.31Å; R67-D69 IonicContact CZ-OD2 3.62Å; R67-D69 VanDerWaalsContact CZ-OD2 3.31Å; R67-D69 IonicContact NE-OD1 3.79Å; R67-D69 PolarHBondContact NE-OD1 2.91Å; R67-D69 IonicContact NE-OD2 2.73Å; R67-D69 PolarHBondContact NE-OD2 3.48Å; R67-D69 IonicContact NH2-OD1 2.71Å; R67-D69 IonicContact NH2-OD2 2.72Å; R67-D69 PolarHBondContact NH2-OD2 2.64Å; R67-D69 PolarHBondContact O-N 3.46Å
70T56.1Low80.8Confident23 Ų2357.4 Ų57.414%0.14128%0.284CS..THydrogen-bonded Turntrans-112.22.7-178.963.80000114.4R67 T72R67-T70 WeakPolarHBondContact CD-OG1 3.29Å; T70-T72 WeakPolarHBondContact CB-OG1 3.42Å; T70-T72 PolarHBondContact O-N 3.2Å; T70-T72 PolarHBondContact O-OG1 3.09Å; T70-T72 WeakPolarHBondContact OG1-CB 3.48Å; T70-T72 PolarHBondContact OG1-OG1 3.31Å
71G59.2Low81.3Confident16 Ų1656.6 Ų56.617%0.16528%0.278CS..  trans61.311-175.900000114.6R67 L73R67-G71 WeakPolarHBondContact O-CA 3.34Å; R67-G71 PolarHBondContact O-N 3.23Å; G71-L73 PolarHBondContact O-N 3.49Å
72T70.2Confident81.8Confident34 Ų3453.3 Ų53.321%0.20927%0.266CS..  trans-75.1115.7-168.1-54.40000110.8R67 T70 R74R67-T72 PolarHBondContact N-O 3.31Å; T70-T72 WeakPolarHBondContact CB-OG1 3.42Å; T70-T72 PolarHBondContact O-N 3.2Å; T70-T72 PolarHBondContact O-OG1 3.09Å; T70-T72 WeakPolarHBondContact OG1-CB 3.48Å; T70-T72 PolarHBondContact OG1-OG1 3.31Å; T72-R74 HydrophobicContact CG2-CG 4.43Å
73L78.9Confident82.4Confident97 Ų9752.5 Ų52.551%0.50826%0.259SS..EExtended strand (participates in β ladder)trans-92.7123174.5-71.8166.3000110.6N64 Q65 F66 G71N64-L73 HydrophobicContact CB-CD2 3.95Å; Q65-L73 CarbonylContact O-C 3.54Å; Q65-L73 WeakPolarHBondContact O-CA 3.43Å; F66-L73 HydrophobicContact CB-CD2 3.84Å; F66-L73 HydrophobicContact CD2-CD2 3.82Å; F66-L73 HydrophobicContact CD2-CG 4.22Å; F66-L73 HydrophobicContact CG-CD2 4.32Å; G71-L73 PolarHBondContact O-N 3.49Å
74R85.1Confident82.5Confident40 Ų4053.1 Ų53.115%0.15127%0.27CS..EExtended strand (participates in β ladder)trans-117.2131.1170.8-59.6-172-178.8-75.5-2.7109.2L13 E15 N64 Q65 T72 V76L13-R74 WeakPolarHBondContact O-CD 3.23Å; E15-R74 IonicContact OE1-CZ 2.77Å; E15-R74 IonicContact OE1-NH1 3.23Å; E15-R74 IonicContact OE1-NH2 2.78Å; E15-R74 PolarHBondContact OE1-NH2 2.99Å; N64-R74 CarbonylContact C-O 3.47Å; N64-R74 VanDerWaalsContact CA-O 3.31Å; N64-R74 WeakPolarHBondContact CA-O 2.99Å; N64-R74 PolarHBondContact ND2-O 3.22Å; Q65-R74 HydrophobicContact CB-CB 4.46Å; Q65-R74 PolarHBondContact N-O 3.39Å; Q65-R74 PolarHBondContact O-N 2.78Å; T72-R74 HydrophobicContact CG2-CG 4.43Å; R74-V76 PolarHBondContact O-N 3.01Å
75P92.5Very high82.8Confident53 Ų5352 Ų5234%0.34427%0.265SS..EExtended strand (participates in β ladder)trans-54.8138.4168.8-27.835.6000111.4W12 L13 W19W12-P75 WeakPolarHBondContact CA-O 3.33Å; L13-P75 HydrophobicContact CB-CB 4.14Å; L13-P75 HydrophobicContact CB-CG 4.37Å; L13-P75 HydrophobicContact CD2-CB 4.32Å; L13-P75 HydrophobicContact CD2-CG 3.94Å; L13-P75 PolarHBondContact N-O 2.85Å; W19-P75 HydrophobicContact CH2-CB 3.85Å; W19-P75 HydrophobicContact CZ3-CB 4.47Å; W19-P75 WeakPolarHBondContact CZ3-O 3.49Å
76V95.3Very high83.1Confident7 Ų751.9 Ų51.94%0.04227%0.265CS..EExtended strand (participates in β ladder)trans-112.8155.3165.6-65.80000110.2W10 E11 W12 Y22 I58 M63 Q65 R74W10-V76 HydrophobicContact CZ3-CG2 4.21Å; E11-V76 CarbonylContact O-C 3.45Å; E11-V76 WeakPolarHBondContact O-CA 3.45Å; W12-V76 HydrophobicContact CB-CG1 4.03Å; Y22-V76 HydrophobicContact CE2-CG1 4.01Å; Y22-V76 WeakPolarHBondContact OH-CG1 3.43Å; I58-V76 HydrophobicContact CD1-CG1 4.13Å; I58-V76 HydrophobicContact CG1-CG1 4.27Å; I58-V76 HydrophobicContact CG2-CG2 3.73Å; M63-V76 VanDerWaalsContact C-CG2 3.41Å; M63-V76 HydrophobicContact CB-CG2 4.34Å; M63-V76 HydrophobicContact CE-CG2 4.39Å; M63-V76 WeakPolarHBondContact O-CG2 3.4Å; M63-V76 PolarHBondContact O-N 3.31Å; Q65-V76 HydrophobicContact CB-CG1 3.72Å; R74-V76 PolarHBondContact O-N 3.01Å
77R93.6Very high83.8Confident70 Ų7048.6 Ų48.626%0.26425%0.25SS..EExtended strand (participates in β ladder)trans-135.4147.8170.571-179.3-173179.13.5111.3W10 E11 W19 N79W10-R77 WeakPolarHBondContact CA-O 3.35Å; E11-R77 HydrophobicContact CB-CG 4.05Å; E11-R77 PolarHBondContact N-O 3.49Å; E11-R77 PolarHBondContact O-N 3.15Å; E11-R77 IonicContact OE1-NH2 3.77Å; E11-R77 PolarHBondContact OE1-NH2 2.83Å; E11-R77 IonicContact OE2-CZ 3.26Å; E11-R77 IonicContact OE2-NE 2.7Å; E11-R77 PolarHBondContact OE2-NE 2.91Å; E11-R77 IonicContact OE2-NH2 3.98Å; E11-R77 PolarHBondContact OE2-NH2 3.43Å; W19-R77 HydrophobicContact CD2-CG 4.05Å; W19-R77 HydrophobicContact CE3-CB 4.41Å; W19-R77 HydrophobicContact CE3-CG 3.65Å; W19-R77 VanDerWaalsContact CG-CZ 3.48Å; W19-R77 HydrophobicContact CH2-CB 3.94Å; W19-R77 HydrophobicContact CH2-CG 4.02Å; W19-R77 HydrophobicContact CZ2-CG 4.4Å; W19-R77 HydrophobicContact CZ3-CB 3.89Å; W19-R77 HydrophobicContact CZ3-CG 3.64Å; R77-N79 HydrophobicContact CG-CB 4.36Å; R77-N79 PolarHBondContact NH2-ND2 3.02Å
78R93.7Very high84.3Confident77 Ų7746 Ų4629%0.29124%0.244SC..EExtended strand (participates in β ladder)trans-92.8104.9164.4-172.5-174.8-163-145.715.6106.9V8 W10 E31 M63 Y80V8-R78 HydrophobicContact CG1-CG 3.44Å; V8-R78 VanDerWaalsContact CG1-CG 3.44Å; W10-R78 HydrophobicContact CD2-CB 4.27Å; W10-R78 HydrophobicContact CE3-CB 4.44Å; W10-R78 HydrophobicContact CH2-CB 3.85Å; W10-R78 HydrophobicContact CH2-CG 4.39Å; W10-R78 HydrophobicContact CZ2-CB 3.59Å; W10-R78 HydrophobicContact CZ2-CG 3.65Å; W10-R78 HydrophobicContact CZ3-CB 4.27Å; E31-R78 VanDerWaalsContact CD-NH2 3.34Å; E31-R78 IonicContact OE1-CZ 2.72Å; E31-R78 IonicContact OE1-NE 3.72Å; E31-R78 PolarHBondContact OE1-NE 2.91Å; E31-R78 IonicContact OE1-NH2 2.83Å; E31-R78 PolarHBondContact OE1-NH2 2.86Å; E31-R78 IonicContact OE2-CZ 3.38Å; E31-R78 IonicContact OE2-NE 3.65Å; E31-R78 IonicContact OE2-NH2 3.2Å; E31-R78 PolarHBondContact OE2-NH2 2.84Å; M63-R78 HydrophobicContact CE-CB 4.4Å; R78-Y80 WeakPolarHBondContact CD-OH 3.44Å; R78-Y80 PolarHBondContact NH1-OH 3.42Å
79N93.9Very high86Confident31 Ų3145.1 Ų45.117%0.16624%0.239CC..EExtended strand (participates in β ladder)trans-110.3154.2-179.2-16022.7000111.4V8 V9 E11 R77 Y81V8-N79 WeakPolarHBondContact CA-O 3.25Å; V9-N79 PolarHBondContact N-O 2.76Å; V9-N79 PolarHBondContact O-N 3.49Å; E11-N79 VanDerWaalsContact OE2-CB 3.32Å; E11-N79 WeakPolarHBondContact OE2-CB 3.44Å; E11-N79 PolarHBondContact OE2-ND2 2.85Å; R77-N79 HydrophobicContact CG-CB 4.36Å; R77-N79 PolarHBondContact NH2-ND2 3.02Å; N79-Y81 HydrophobicContact CB-CE2 4.01Å; N79-Y81 VanDerWaalsContact ND2-CZ 3.31Å; N79-Y81 PolarHBondContact ND2-OH 2.75Å
80Y93.3Very high87.9Confident64 Ų6441 Ų4125%0.25122%0.217SC..EExtended strand (participates in β ladder)trans-119.8133-170.9-56.1-89.1000111.2A6 V7 V8 R78 V164 L168A6-Y80 HydrophobicContact CB-CD1 4.21Å; V7-Y80 CarbonylContact O-C 3.56Å; V7-Y80 WeakPolarHBondContact O-CA 3.42Å; V8-Y80 HydrophobicContact CG2-CD1 3.96Å; V8-Y80 HydrophobicContact CG2-CE1 3.96Å; R78-Y80 WeakPolarHBondContact CD-OH 3.44Å; R78-Y80 PolarHBondContact NH1-OH 3.42Å; Y80-V164 HydrophobicContact CD1-CG2 4.4Å; Y80-V164 HydrophobicContact CE1-CG2 4.23Å; Y80-L168 HydrophobicContact CD1-CD1 3.87Å; Y80-L168 HydrophobicContact CD2-CD1 4.28Å; Y80-L168 HydrophobicContact CG-CD1 3.72Å
81Y93.8Very high89.8Confident18 Ų1840.2 Ų40.27%0.07121%0.212CC..EExtended strand (participates in β ladder)trans-128.1156-174.8-71.1-77.7000111.4V7 V9 N79 P87 M107 E108 I111V7-Y81 PolarHBondContact N-O 3.47Å; V7-Y81 PolarHBondContact O-N 2.9Å; V9-Y81 HydrophobicContact CB-CD2 3.86Å; V9-Y81 HydrophobicContact CB-CE2 3.82Å; V9-Y81 HydrophobicContact CG2-CD2 3.49Å; V9-Y81 VanDerWaalsContact CG2-CD2 3.49Å; V9-Y81 HydrophobicContact CG2-CE2 3.88Å; V9-Y81 HydrophobicContact CG2-CG 4.46Å; N79-Y81 HydrophobicContact CB-CE2 4.01Å; N79-Y81 VanDerWaalsContact ND2-CZ 3.31Å; N79-Y81 PolarHBondContact ND2-OH 2.75Å; Y81-P87 HydrophobicContact CG-CG 4.2Å; Y81-M107 HydrophobicContact CD1-CG 4.34Å; Y81-M107 HydrophobicContact CD2-CG 4.08Å; Y81-M107 HydrophobicContact CE1-CG 3.9Å; Y81-M107 HydrophobicContact CE2-CB 4.19Å; Y81-M107 HydrophobicContact CE2-CG 3.58Å; Y81-M107 HydrophobicContact CG-CG 4.42Å; Y81-M107 VanDerWaalsContact CZ-CG 3.49Å; Y81-E108 WeakPolarHBondContact CE1-OE1 3.23Å; Y81-E108 VanDerWaalsContact CZ-OE1 3.31Å; Y81-E108 PolarHBondContact OH-OE1 3.15Å; Y81-I111 HydrophobicContact CD1-CD1 3.28Å; Y81-I111 HydrophobicContact CE1-CD1 3.58Å; Y81-I111 HydrophobicContact CG-CD1 4.11Å
82D91.7Very high91.5Very high95 Ų9540.1 Ų40.151%0.50821%0.209SC..  trans-68.5137.3179.2-171.9-83.5000111.2S84 S85D82-S84 PolarHBondContact O-N 2.9Å; D82-S84 VanDerWaalsContact O-N 3.15Å; D82-S84 WeakPolarHBondContact OD1-CA 3.24Å; D82-S84 VanDerWaalsContact OD1-CB 3.28Å; D82-S84 WeakPolarHBondContact OD1-CB 3.22Å; D82-S84 PolarHBondContact OD1-N 3.44Å; D82-S84 PolarHBondContact OD1-OG 3.36Å; D82-S85 VanDerWaalsContact O-CB 3.27Å; D82-S85 WeakPolarHBondContact O-CB 3.23Å; D82-S85 PolarHBondContact O-N 3.39Å; D82-S85 PolarHBondContact O-OG 2.96Å
83P93.1Very high92.7Very high44 Ų4438.8 Ų38.829%0.28620%0.2SC..THydrogen-bonded Turntrans-57.6-24.4178-26.736000115.7S5 V7 S85 G88S5-P83 WeakPolarHBondContact O-CD 3.17Å; S5-P83 VanDerWaalsContact O-CG 3.25Å; S5-P83 WeakPolarHBondContact O-CG 3.11Å; V7-P83 HydrophobicContact CG2-CB 4.38Å; P83-S85 VanDerWaalsContact C-N 3.34Å; P83-G88 WeakPolarHBondContact O-CA 3.4Å
84S92.5Very high93.4Very high74 Ų7434.7 Ų34.752%0.51718%0.178SC..THydrogen-bonded Turntrans-83.7-6.4175.473.20000114.1D82 K89D82-S84 PolarHBondContact O-N 2.9Å; D82-S84 VanDerWaalsContact O-N 3.15Å; D82-S84 WeakPolarHBondContact OD1-CA 3.24Å; D82-S84 VanDerWaalsContact OD1-CB 3.28Å; D82-S84 WeakPolarHBondContact OD1-CB 3.22Å; D82-S84 PolarHBondContact OD1-N 3.44Å; D82-S84 PolarHBondContact OD1-OG 3.36Å; S84-K89 WeakPolarHBondContact O-CD 3.15Å; S84-K89 WeakPolarHBondContact O-CE 3.46Å; S84-K89 PolarHBondContact O-NZ 3Å
85S94.3Very high93.9Very high15 Ų1535.1 Ų35.111%0.10518%0.18CC..SBendtrans-79.4169.7179.773.90000112.8D82 P83 P87 G88 K89D82-S85 VanDerWaalsContact O-CB 3.27Å; D82-S85 WeakPolarHBondContact O-CB 3.23Å; D82-S85 PolarHBondContact O-N 3.39Å; D82-S85 PolarHBondContact O-OG 2.96Å; P83-S85 VanDerWaalsContact C-N 3.34Å; S85-P87 WeakPolarHBondContact OG-CD 3.22Å; S85-P87 WeakPolarHBondContact OG-CG 3.43Å; S85-G88 WeakPolarHBondContact O-CA 3.44Å; S85-G88 PolarHBondContact O-N 3Å; S85-K89 PolarHBondContact O-N 2.94Å
86A94.3Very high93.9Very high3 Ų334.1 Ų34.13%0.02517%0.171CC..THydrogen-bonded Turntrans-46.2-49.8-178.900000115.2G88 K89 G90 V91 I111 Q114A86-G88 VanDerWaalsContact C-N 3.3Å; A86-G88 PolarHBondContact O-N 3.47Å; A86-K89 CarbonylContact O-C 3.39Å; A86-K89 PolarHBondContact O-N 3.37Å; A86-G90 PolarHBondContact O-N 3.04Å; A86-V91 HydrophobicContact CB-CB 4.29Å; A86-V91 PolarHBondContact O-N 2.81Å; A86-I111 HydrophobicContact CB-CG1 3.95Å; A86-Q114 HydrophobicContact CB-CB 3.91Å; A86-Q114 HydrophobicContact CB-CG 4.09Å
87P94.6Very high93.6Very high0 Ų035.6 Ų35.60%018%0.178CC..THydrogen-bonded Turntrans-66.2-27.9178.226.5-36.5000113.9V7 V9 Y81 S85 G90 M107 I111 Y161V7-P87 HydrophobicContact CG1-CB 3.93Å; V7-P87 HydrophobicContact CG1-CG 4.25Å; V9-P87 HydrophobicContact CG2-CB 3.86Å; V9-P87 HydrophobicContact CG2-CG 4.18Å; Y81-P87 HydrophobicContact CG-CG 4.2Å; S85-P87 WeakPolarHBondContact OG-CD 3.22Å; S85-P87 WeakPolarHBondContact OG-CG 3.43Å; P87-G90 PolarHBondContact O-N 3.46Å; P87-M107 HydrophobicContact CB-CE 4.11Å; P87-M107 HydrophobicContact CB-SD 3.82Å; P87-M107 HydrophobicContact CG-CG 4.38Å; P87-M107 HydrophobicContact CG-SD 3.66Å; P87-I111 HydrophobicContact CG-CD1 4.23Å; P87-Y161 HydrophobicContact CB-CD2 3.38Å; P87-Y161 HydrophobicContact CB-CE2 3.9Å; P87-Y161 HydrophobicContact CB-CG 3.91Å; P87-Y161 PolarHBondContact O-N 3.06Å
88G92.7Very high92.9Very high12 Ų1236.3 Ų36.312%0.12419%0.187CC..THydrogen-bonded Turntrans-75.2-28.2173.600000113.6P83 S85 A86 G90 I160P83-G88 WeakPolarHBondContact O-CA 3.4Å; S85-G88 WeakPolarHBondContact O-CA 3.44Å; S85-G88 PolarHBondContact O-N 3Å; A86-G88 VanDerWaalsContact C-N 3.3Å; A86-G88 PolarHBondContact O-N 3.47Å; G88-G90 VanDerWaalsContact C-N 3.33Å; G88-I160 VanDerWaalsContact O-CG2 3.25Å; G88-I160 WeakPolarHBondContact O-CG2 3.23Å
89K93.8Very high92.3Very high86 Ų8639.7 Ų39.737%0.37421%0.211SC..THydrogen-bonded Turntrans-85.21.3172.8-70.3167.2168.1155.80113.9S84 S85 A86 V91 E118S84-K89 WeakPolarHBondContact O-CD 3.15Å; S84-K89 WeakPolarHBondContact O-CE 3.46Å; S84-K89 PolarHBondContact O-NZ 3Å; S85-K89 PolarHBondContact O-N 2.94Å; A86-K89 CarbonylContact O-C 3.39Å; A86-K89 PolarHBondContact O-N 3.37Å; K89-V91 HydrophobicContact CB-CG2 3.8Å; K89-V91 PolarHBondContact O-N 3.34Å; K89-E118 WeakPolarHBondContact CD-OE1 3.05Å; K89-E118 WeakPolarHBondContact CE-OE1 2.87Å; K89-E118 IonicContact NZ-OE1 2.69Å; K89-E118 PolarHBondContact NZ-OE1 2.91Å; K89-E118 IonicContact NZ-OE2 3.18Å; K89-E118 PolarHBondContact NZ-OE2 2.97Å
90G93.1Very high91.9Very high2 Ų240.5 Ų40.52%0.02123%0.226CC..THydrogen-bonded Turntrans65.224.1-174.500000113.7A86 P87 G88 D158A86-G90 PolarHBondContact O-N 3.04Å; P87-G90 PolarHBondContact O-N 3.46Å; G88-G90 VanDerWaalsContact C-N 3.33Å; G90-D158 PolarHBondContact O-N 2.75Å
91V95.6Very high91.6Very high6 Ų640.1 Ų40.14%0.03623%0.233CC..EExtended strand (participates in β ladder)trans-96.7124.6-177.8-175.20000110.2A86 K89 Q114 R155 L157A86-V91 HydrophobicContact CB-CB 4.29Å; A86-V91 PolarHBondContact O-N 2.81Å; K89-V91 HydrophobicContact CB-CG2 3.8Å; K89-V91 PolarHBondContact O-N 3.34Å; V91-Q114 HydrophobicContact CG1-CG 4.37Å; V91-R155 HydrophobicContact CG1-CG 3.77Å; V91-L157 HydrophobicContact CG2-CD2 4.04Å
92V95Very high91.4Very high15 Ų1542.7 Ų42.79%0.09124%0.243CC..EExtended strand (participates in β ladder)trans-116.8126.1174.2-170.40000109.1E94 P104 R156 D158V92-E94 HydrophobicContact CG1-CG 3.9Å; V92-P104 HydrophobicContact CG1-CB 4.34Å; V92-R156 PolarHBondContact N-O 2.83Å; V92-R156 PolarHBondContact O-N 2.88Å; V92-D158 HydrophobicContact CG2-CB 3.73Å
93W95.3Very high91.3Very high5 Ų539.3 Ų39.32%0.01923%0.226CC..EExtended strand (participates in β ladder)trans-97.7132.5170.3-76.890.9000109.8Y105 I113 Y117 F137 M140 V153 R155W93-Y105 HydrophobicContact CB-CD2 3.89Å; W93-Y105 WeakPolarHBondContact O-CD2 3.46Å; W93-Y105 PolarHBondContact O-N 3.42Å; W93-I113 HydrophobicContact CD2-CB 4.37Å; W93-I113 HydrophobicContact CD2-CG2 3.49Å; W93-I113 VanDerWaalsContact CD2-CG2 3.49Å; W93-I113 HydrophobicContact CE3-CG2 3.7Å; W93-I113 HydrophobicContact CG-CB 4.35Å; W93-I113 HydrophobicContact CG-CG2 3.96Å; W93-I113 HydrophobicContact CH2-CG2 4.03Å; W93-I113 HydrophobicContact CZ2-CG2 3.85Å; W93-I113 HydrophobicContact CZ3-CG2 3.95Å; W93-Y117 AromaticContact CH2-CD2 3.92Å; W93-Y117 HydrophobicContact CH2-CD2 3.92Å; W93-Y117 HydrophobicContact CH2-CE2 4.34Å; W93-Y117 HydrophobicContact CH2-CG 4.04Å; W93-Y117 HydrophobicContact CZ2-CD1 4.02Å; W93-Y117 HydrophobicContact CZ2-CD2 4.08Å; W93-Y117 AromaticContact CZ2-CG 3.71Å; W93-Y117 HydrophobicContact CZ2-CG 3.71Å; W93-F137 AromaticContact CH2-CD1 3.8Å; W93-F137 HydrophobicContact CH2-CD1 3.8Å; W93-F137 AromaticContact CH2-CE1 3.59Å; W93-F137 HydrophobicContact CH2-CE1 3.59Å; W93-F137 HydrophobicContact CZ2-CE1 4.12Å; W93-F137 HydrophobicContact CZ3-CD1 4.33Å; W93-F137 HydrophobicContact CZ3-CE1 4.11Å; W93-M140 HydrophobicContact CH2-CE 4.21Å; W93-M140 HydrophobicContact CZ3-CE 3.75Å; W93-M140 HydrophobicContact CZ3-SD 4.42Å; W93-V153 HydrophobicContact CE3-CG1 3.62Å; W93-V153 HydrophobicContact CZ3-CG1 3.77Å; W93-R155 HydrophobicContact CD2-CB 4.05Å; W93-R155 HydrophobicContact CD2-CG 4.31Å; W93-R155 HydrophobicContact CE3-CB 4.04Å; W93-R155 HydrophobicContact CH2-CB 3.77Å; W93-R155 HydrophobicContact CH2-CG 4.33Å; W93-R155 HydrophobicContact CZ2-CB 3.75Å; W93-R155 HydrophobicContact CZ2-CG 3.8Å; W93-R155 HydrophobicContact CZ3-CB 3.91Å
94E95.2Very high91.3Very high12 Ų1239.3 Ų39.36%0.05623%0.225CC..EExtended strand (participates in β ladder)trans-135147.7-174.2-60.5170.8176.500110.3V92 W102 T103 P104 V153 R154 R156V92-E94 HydrophobicContact CG1-CG 3.9Å; E94-W102 HydrophobicContact CB-CB 4.45Å; E94-W102 HydrophobicContact CB-CE3 4.07Å; E94-T103 CarbonylContact C-O 3.56Å; E94-T103 VanDerWaalsContact CA-O 3.32Å; E94-T103 WeakPolarHBondContact CA-O 3.43Å; E94-P104 HydrophobicContact CG-CB 4.41Å; E94-V153 CarbonylContact O-C 3.59Å; E94-V153 WeakPolarHBondContact O-CA 3.17Å; E94-R154 HydrophobicContact CB-CG 4.08Å; E94-R154 PolarHBondContact N-O 2.78Å; E94-R154 PolarHBondContact O-N 3.25Å; E94-R154 IonicContact OE2-CZ 2.84Å; E94-R154 IonicContact OE2-NE 3.67Å; E94-R154 PolarHBondContact OE2-NE 2.84Å; E94-R154 IonicContact OE2-NH2 2.76Å; E94-R154 PolarHBondContact OE2-NH2 3.07Å; E94-R156 IonicContact OE1-CZ 3.23Å; E94-R156 VanDerWaalsContact OE1-CZ 3.22Å; E94-R156 IonicContact OE1-NE 2.69Å; E94-R156 PolarHBondContact OE1-NE 2.91Å; E94-R156 IonicContact OE1-NH2 3Å; E94-R156 PolarHBondContact OE1-NH2 2.76Å; E94-R156 IonicContact OE2-NE 3.31Å; E94-R156 PolarHBondContact OE2-NE 2.99Å
95W94.1Very high91.3Very high48 Ų4836.2 Ų36.218%0.18220%0.203CC..EExtended strand (participates in β ladder)trans-118.2147.3172.257.6-86.4000110.7N97 T103 Y105 R152W95-N97 HydrophobicContact CE3-CB 4.22Å; W95-N97 HydrophobicContact CH2-CB 4.17Å; W95-N97 HydrophobicContact CZ3-CB 3.53Å; W95-T103 VanDerWaalsContact CD1-O 3.25Å; W95-T103 HydrophobicContact CH2-CG2 4.19Å; W95-T103 HydrophobicContact CZ2-CG2 3.53Å; W95-T103 PolarHBondContact N-O 3.21Å; W95-T103 PolarHBondContact O-N 3.41Å; W95-Y105 HydrophobicContact CB-CE2 3.99Å; W95-Y105 AromaticContact CD1-CD1 3.9Å; W95-Y105 AromaticContact CD1-CD2 3.99Å; W95-Y105 AromaticContact CD1-CE1 3.66Å; W95-Y105 AromaticContact CD1-CE2 3.75Å; W95-Y105 AromaticContact CD1-CZ 3.58Å; W95-Y105 HydrophobicContact CG-CE1 4.4Å; W95-Y105 HydrophobicContact CG-CE2 4.29Å; W95-R152 WeakPolarHBondContact CA-O 3.08Å
96E93.9Very high91.1Very high33 Ų3336.1 Ų36.115%0.15420%0.201CC..EExtended strand (participates in β ladder)trans-83.3126.4178.9-173.2172.7-128.400110.8W102 R151 R152E96-W102 HydrophobicContact CB-CD2 4.15Å; E96-W102 HydrophobicContact CB-CE3 4.08Å; E96-W102 HydrophobicContact CB-CH2 3.93Å; E96-W102 HydrophobicContact CB-CZ2 3.95Å; E96-W102 HydrophobicContact CB-CZ3 3.97Å; E96-W102 HydrophobicContact CG-CZ2 4.36Å; E96-R151 WeakPolarHBondContact O-CD 3.09Å; E96-R152 HydrophobicContact CB-CB 4.26Å; E96-R152 VanDerWaalsContact CD-NH2 3.27Å; E96-R152 PolarHBondContact N-O 3.36Å; E96-R152 IonicContact OE1-CZ 3.2Å; E96-R152 IonicContact OE1-NE 2.75Å; E96-R152 IonicContact OE1-NH2 2.77Å; E96-R152 PolarHBondContact OE1-NH2 3.12Å; E96-R152 IonicContact OE2-CZ 2.71Å; E96-R152 VanDerWaalsContact OE2-CZ 3.28Å; E96-R152 IonicContact OE2-NE 2.72Å; E96-R152 PolarHBondContact OE2-NE 3.07Å; E96-R152 IonicContact OE2-NH2 3.38Å; E96-R152 PolarHBondContact OE2-NH2 3.24Å
97N87.3Confident91Very high37 Ų3736.6 Ų36.620%0.19820%0.203CC..  trans-88.5172.4175.970.133.7000112.5W95 N99 G100 S101 T103W95-N97 HydrophobicContact CE3-CB 4.22Å; W95-N97 HydrophobicContact CH2-CB 4.17Å; W95-N97 HydrophobicContact CZ3-CB 3.53Å; N97-N99 PolarHBondContact O-N 2.71Å; N97-N99 PolarHBondContact OD1-N 2.76Å; N97-N99 VanDerWaalsContact OD1-N 3.14Å; N97-G100 PolarHBondContact O-N 3.11Å; N97-S101 PolarHBondContact N-O 3.27Å; N97-S101 PolarHBondContact ND2-O 3.18Å; N97-S101 VanDerWaalsContact ND2-O 3.15Å; N97-S101 PolarHBondContact ND2-OG 3.47Å; N97-S101 PolarHBondContact OD1-N 2.88Å; N97-S101 VanDerWaalsContact OD1-N 3.15Å; N97-S101 PolarHBondContact OD1-O 2.91Å; N97-S101 PolarHBondContact OD1-OG 2.94Å; N97-T103 PolarHBondContact ND2-OG1 2.76Å; N97-T103 VanDerWaalsContact ND2-OG1 3.07Å
98D80.3Confident90.9Very high86 Ų8641.1 Ų41.146%0.4622%0.224SC..THydrogen-bonded Turntrans-63.5-12.4-172.4-61.3-3.9000113.9R149 R151D98-R149 IonicContact OD1-CZ 2.65Å; D98-R149 VanDerWaalsContact OD1-CZ 3.31Å; D98-R149 IonicContact OD1-NH1 3.9Å; D98-R149 PolarHBondContact OD1-NH1 3.27Å; D98-R149 IonicContact OD1-NH2 2.75Å; D98-R149 PolarHBondContact OD1-NH2 3.36Å; D98-R149 IonicContact OD2-CZ 2.63Å; D98-R149 VanDerWaalsContact OD2-CZ 3.23Å; D98-R149 IonicContact OD2-NH1 3.52Å; D98-R149 PolarHBondContact OD2-NH1 3.17Å; D98-R149 IonicContact OD2-NH2 2.94Å; D98-R149 PolarHBondContact OD2-NH2 3.21Å; D98-R151 IonicContact OD1-CZ 3.9Å; D98-R151 IonicContact OD1-NE 3.12Å; D98-R151 PolarHBondContact OD1-NE 3.01Å; D98-R151 IonicContact OD1-NH2 2.68Å; D98-R151 PolarHBondContact OD1-NH2 3.37Å; D98-R151 IonicContact OD2-NH2 2.7Å; D98-R151 PolarHBondContact OD2-NH2 3.12Å
99N80.2Confident90.8Very high148 Ų14840.6 Ų40.679%0.79122%0.218SC*.THydrogen-bonded Turntrans-98.713.3176.8-56.520.5000111.7N97 S101N97-N99 PolarHBondContact O-N 2.71Å; N97-N99 PolarHBondContact OD1-N 2.76Å; N97-N99 VanDerWaalsContact OD1-N 3.14Å; N99-S101 VanDerWaalsContact C-N 3.25Å; N99-S101 PolarHBondContact O-N 3.35Å
100G84.9Confident90.8Very high47 Ų4736.8 Ų36.849%0.48520%0.204SC..SBendtrans70.714.8-177.700000114.6N97N97-G100 PolarHBondContact O-N 3.11Å
101S87.3Confident90.9Very high57 Ų5738.3 Ų38.340%0.39921%0.211SC..  trans-109140-175.165.90000112.5N97 N99N97-S101 PolarHBondContact N-O 3.27Å; N97-S101 PolarHBondContact ND2-O 3.18Å; N97-S101 VanDerWaalsContact ND2-O 3.15Å; N97-S101 PolarHBondContact ND2-OG 3.47Å; N97-S101 PolarHBondContact OD1-N 2.88Å; N97-S101 VanDerWaalsContact OD1-N 3.15Å; N97-S101 PolarHBondContact OD1-O 2.91Å; N97-S101 PolarHBondContact OD1-OG 2.94Å; N99-S101 VanDerWaalsContact C-N 3.25Å; N99-S101 PolarHBondContact O-N 3.35Å
102W90.8Very high90.9Very high72 Ų7240.2 Ų40.227%0.27322%0.223SC..EExtended strand (participates in β ladder)trans-86.5129.5-170.3-69.285.7000111.8E94 E96 R152 R154E94-W102 HydrophobicContact CB-CB 4.45Å; E94-W102 HydrophobicContact CB-CE3 4.07Å; E96-W102 HydrophobicContact CB-CD2 4.15Å; E96-W102 HydrophobicContact CB-CE3 4.08Å; E96-W102 HydrophobicContact CB-CH2 3.93Å; E96-W102 HydrophobicContact CB-CZ2 3.95Å; E96-W102 HydrophobicContact CB-CZ3 3.97Å; E96-W102 HydrophobicContact CG-CZ2 4.36Å; W102-R152 HydrophobicContact CH2-CB 3.75Å; W102-R152 HydrophobicContact CZ2-CB 4.43Å; W102-R154 HydrophobicContact CD2-CG 4.21Å; W102-R154 HydrophobicContact CE3-CB 4.36Å; W102-R154 VanDerWaalsContact CE3-CD 3.5Å; W102-R154 HydrophobicContact CE3-CG 3.57Å; W102-R154 HydrophobicContact CH2-CB 4.03Å; W102-R154 HydrophobicContact CH2-CG 4.08Å; W102-R154 HydrophobicContact CZ3-CB 3.78Å; W102-R154 HydrophobicContact CZ3-CG 3.5Å
103T89.6Confident90.9Very high24 Ų2439.5 Ų39.515%0.14722%0.218CC..EExtended strand (participates in β ladder)trans-123.8123.5-170-58.70000109.1E94 W95 N97E94-T103 CarbonylContact C-O 3.56Å; E94-T103 VanDerWaalsContact CA-O 3.32Å; E94-T103 WeakPolarHBondContact CA-O 3.43Å; W95-T103 VanDerWaalsContact CD1-O 3.25Å; W95-T103 HydrophobicContact CH2-CG2 4.19Å; W95-T103 HydrophobicContact CZ2-CG2 3.53Å; W95-T103 PolarHBondContact N-O 3.21Å; W95-T103 PolarHBondContact O-N 3.41Å; N97-T103 PolarHBondContact ND2-OG1 2.76Å; N97-T103 VanDerWaalsContact ND2-OG1 3.07Å
104P91.9Very high90.9Very high43 Ų4339.4 Ų39.428%0.27922%0.218SC..EExtended strand (participates in β ladder)trans-66.4151.5179.926.6-34.2000112R20 V92 E94R20-P104 VanDerWaalsContact CZ-O 3.27Å; R20-P104 PolarHBondContact NH1-O 3.32Å; R20-P104 PolarHBondContact NH2-O 3.22Å; V92-P104 HydrophobicContact CG1-CB 4.34Å; E94-P104 HydrophobicContact CG-CB 4.41Å
105Y92.3Very high90.9Very high10 Ų1043.4 Ų43.44%0.03924%0.236CC..PPolyproline II helixtrans-70.3161.1164.8-76.4-79.7000111.6W93 W95 V109 I113 I135 Q142 V153W93-Y105 HydrophobicContact CB-CD2 3.89Å; W93-Y105 WeakPolarHBondContact O-CD2 3.46Å; W93-Y105 PolarHBondContact O-N 3.42Å; W95-Y105 HydrophobicContact CB-CE2 3.99Å; W95-Y105 AromaticContact CD1-CD1 3.9Å; W95-Y105 AromaticContact CD1-CD2 3.99Å; W95-Y105 AromaticContact CD1-CE1 3.66Å; W95-Y105 AromaticContact CD1-CE2 3.75Å; W95-Y105 AromaticContact CD1-CZ 3.58Å; W95-Y105 HydrophobicContact CG-CE1 4.4Å; W95-Y105 HydrophobicContact CG-CE2 4.29Å; Y105-V109 HydrophobicContact CD1-CB 4.43Å; Y105-V109 HydrophobicContact CD1-CG1 3.61Å; Y105-V109 HydrophobicContact CE1-CG1 4.35Å; Y105-V109 HydrophobicContact CG-CG1 4.05Å; Y105-I113 HydrophobicContact CD1-CD1 4.16Å; Y105-I113 HydrophobicContact CD2-CD1 3.84Å; Y105-I113 HydrophobicContact CE1-CD1 4.24Å; Y105-I113 HydrophobicContact CE2-CD1 3.93Å; Y105-I113 HydrophobicContact CG-CD1 3.96Å; Y105-I135 HydrophobicContact CE1-CD1 4.28Å; Y105-I135 HydrophobicContact CE2-CD1 4.26Å; Y105-I135 WeakPolarHBondContact OH-CD1 3.45Å; Y105-Q142 PolarHBondContact OH-NE2 3.45Å; Y105-V153 HydrophobicContact CE2-CG1 4.24Å
106D91.3Very high91Very high12 Ų1241.5 Ų41.56%0.06423%0.231CC..PPolyproline II helixtrans-61149.8166.8-626.9000108.7R18 W19 R20 E108 V109 G110R18-D106 IonicContact CZ-OD2 3.68Å; R18-D106 VanDerWaalsContact CZ-OD2 3.23Å; R18-D106 IonicContact NE-OD2 2.83Å; R18-D106 PolarHBondContact NE-OD2 3.31Å; R18-D106 IonicContact NH2-OD2 2.71Å; R18-D106 PolarHBondContact NH2-OD2 3.31Å; W19-D106 VanDerWaalsContact O-CG 3.25Å; R20-D106 VanDerWaalsContact CD-OD1 3.23Å; R20-D106 WeakPolarHBondContact CD-OD1 3.22Å; R20-D106 IonicContact CZ-OD1 2.75Å; R20-D106 IonicContact NE-OD1 3.49Å; R20-D106 IonicContact NH1-OD1 3.22Å; R20-D106 PolarHBondContact NH1-OD1 3.46Å; D106-E108 PolarHBondContact O-N 2.94Å; D106-V109 HydrophobicContact CB-CG2 3.99Å; D106-V109 WeakPolarHBondContact O-CA 3.31Å; D106-V109 WeakPolarHBondContact O-CB 3.35Å; D106-V109 PolarHBondContact O-N 2.89Å; D106-G110 PolarHBondContact O-N 3.41Å
107M92.8Very high91.1Very high13 Ų1344.5 Ų44.56%0.06424%0.242CC..Hα-helixtrans-61.7-44-166.6-172.35367.700113.5V9 P21 Y81 P87 V109 G110 I111 Y161V9-M107 HydrophobicContact CG1-CE 3.76Å; V9-M107 HydrophobicContact CG1-CG 4.39Å; V9-M107 HydrophobicContact CG2-CE 3.92Å; V9-M107 HydrophobicContact CG2-CG 4.2Å; V9-M107 HydrophobicContact CG2-SD 4.4Å; P21-M107 HydrophobicContact CB-CE 3.79Å; P21-M107 HydrophobicContact CG-CE 4.11Å; Y81-M107 HydrophobicContact CD1-CG 4.34Å; Y81-M107 HydrophobicContact CD2-CG 4.08Å; Y81-M107 HydrophobicContact CE1-CG 3.9Å; Y81-M107 HydrophobicContact CE2-CB 4.19Å; Y81-M107 HydrophobicContact CE2-CG 3.58Å; Y81-M107 HydrophobicContact CG-CG 4.42Å; Y81-M107 VanDerWaalsContact CZ-CG 3.49Å; P87-M107 HydrophobicContact CB-CE 4.11Å; P87-M107 HydrophobicContact CB-SD 3.82Å; P87-M107 HydrophobicContact CG-CG 4.38Å; P87-M107 HydrophobicContact CG-SD 3.66Å; M107-V109 PolarHBondContact O-N 2.77Å; M107-G110 PolarHBondContact O-N 2.78Å; M107-I111 HydrophobicContact CG-CD1 4.07Å; M107-I111 WeakPolarHBondContact O-CG1 3.41Å; M107-I111 PolarHBondContact O-N 3.09Å; M107-I111 HydrophobicContact SD-CD1 4.37Å; M107-I111 HydrophobicContact SD-CG1 4.42Å; M107-Y161 HydrophobicContact CE-CE1 4.35Å; M107-Y161 HydrophobicContact CE-CE2 3.84Å
108E90.7Very high91.5Very high95 Ų9546.7 Ų46.744%0.44425%0.251SS..Hα-helixtrans-55.4-37.1173.8-52.1-55.4154.300112.6Y81 D106 T112Y81-E108 WeakPolarHBondContact CE1-OE1 3.23Å; Y81-E108 VanDerWaalsContact CZ-OE1 3.31Å; Y81-E108 PolarHBondContact OH-OE1 3.15Å; D106-E108 PolarHBondContact O-N 2.94Å; E108-T112 WeakPolarHBondContact O-CB 3.47Å; E108-T112 PolarHBondContact O-N 3.49Å; E108-T112 PolarHBondContact O-OG1 3.4Å
109V92.2Very high92.2Very high1 Ų148.5 Ų48.51%0.00626%0.255CS..Hα-helixtrans-73.3-45.2-178.1-176.90000109.8Y105 D106 M107 I111 T112 I113 L126 I129 F131Y105-V109 HydrophobicContact CD1-CB 4.43Å; Y105-V109 HydrophobicContact CD1-CG1 3.61Å; Y105-V109 HydrophobicContact CE1-CG1 4.35Å; Y105-V109 HydrophobicContact CG-CG1 4.05Å; D106-V109 HydrophobicContact CB-CG2 3.99Å; D106-V109 WeakPolarHBondContact O-CA 3.31Å; D106-V109 WeakPolarHBondContact O-CB 3.35Å; D106-V109 PolarHBondContact O-N 2.89Å; M107-V109 PolarHBondContact O-N 2.77Å; V109-I111 VanDerWaalsContact C-N 3.27Å; V109-I111 PolarHBondContact O-N 3.34Å; V109-T112 PolarHBondContact O-N 3.21Å; V109-T112 VanDerWaalsContact O-N 3.15Å; V109-I113 HydrophobicContact CG1-CD1 3.71Å; V109-I113 HydrophobicContact CG1-CG1 4.25Å; V109-I113 WeakPolarHBondContact O-CB 3.26Å; V109-I113 WeakPolarHBondContact O-CG1 3.44Å; V109-I113 PolarHBondContact O-N 2.96Å; V109-L126 HydrophobicContact CG1-CD1 3.82Å; V109-L126 HydrophobicContact CG1-CD2 4.42Å; V109-I129 HydrophobicContact CB-CD1 4.41Å; V109-I129 HydrophobicContact CG1-CD1 4.4Å; V109-I129 HydrophobicContact CG2-CD1 3.96Å; V109-F131 HydrophobicContact CG2-CD2 4.05Å; V109-F131 HydrophobicContact CG2-CE2 3.2Å; V109-F131 HydrophobicContact CG2-CZ 3.64Å
110G94Very high92.9Very high7 Ų750 Ų507%0.07226%0.257CS..Hα-helixtrans-59.1-37.6174.200000112.8D106 M107 Q114D106-G110 PolarHBondContact O-N 3.41Å; M107-G110 PolarHBondContact O-N 2.78Å; G110-Q114 VanDerWaalsContact O-CB 3.29Å; G110-Q114 WeakPolarHBondContact O-CB 2.96Å; G110-Q114 PolarHBondContact O-N 2.88Å
111I94.6Very high93.4Very high34 Ų3452.4 Ų52.417%0.17426%0.255CS..Hα-helixtrans-66.5-46.3173.2-67.7167.9000111.1Y81 A86 P87 M107 V109 Q114 H115Y81-I111 HydrophobicContact CD1-CD1 3.28Å; Y81-I111 HydrophobicContact CE1-CD1 3.58Å; Y81-I111 HydrophobicContact CG-CD1 4.11Å; A86-I111 HydrophobicContact CB-CG1 3.95Å; P87-I111 HydrophobicContact CG-CD1 4.23Å; M107-I111 HydrophobicContact CG-CD1 4.07Å; M107-I111 WeakPolarHBondContact O-CG1 3.41Å; M107-I111 PolarHBondContact O-N 3.09Å; M107-I111 HydrophobicContact SD-CD1 4.37Å; M107-I111 HydrophobicContact SD-CG1 4.42Å; V109-I111 VanDerWaalsContact C-N 3.27Å; V109-I111 PolarHBondContact O-N 3.34Å; I111-Q114 PolarHBondContact O-N 2.91Å; I111-H115 WeakPolarHBondContact O-CB 3.27Å; I111-H115 PolarHBondContact O-N 3.37Å
112T94.8Very high93.6Very high45 Ų4553 Ų5328%0.27626%0.258SS..Hα-helixtrans-64.3-43-179.4-49.80000111.5E108 V109 H115 A116 I124 I129E108-T112 WeakPolarHBondContact O-CB 3.47Å; E108-T112 PolarHBondContact O-N 3.49Å; E108-T112 PolarHBondContact O-OG1 3.4Å; V109-T112 PolarHBondContact O-N 3.21Å; V109-T112 VanDerWaalsContact O-N 3.15Å; T112-H115 PolarHBondContact O-N 3.46Å; T112-A116 PolarHBondContact O-N 2.89Å; T112-A116 VanDerWaalsContact O-N 3.14Å; T112-I124 HydrophobicContact CG2-CD1 3.68Å; T112-I129 HydrophobicContact CG2-CD1 4.4Å
113I95.4Very high93.9Very high0 Ų056.6 Ų56.60%027%0.271CS..Hα-helixtrans-61.9-48.7174.8-63.8165.5000110.3W93 Y105 V109 H115 A116 Y117 L126 I135 F137W93-I113 HydrophobicContact CD2-CB 4.37Å; W93-I113 HydrophobicContact CD2-CG2 3.49Å; W93-I113 VanDerWaalsContact CD2-CG2 3.49Å; W93-I113 HydrophobicContact CE3-CG2 3.7Å; W93-I113 HydrophobicContact CG-CB 4.35Å; W93-I113 HydrophobicContact CG-CG2 3.96Å; W93-I113 HydrophobicContact CH2-CG2 4.03Å; W93-I113 HydrophobicContact CZ2-CG2 3.85Å; W93-I113 HydrophobicContact CZ3-CG2 3.95Å; Y105-I113 HydrophobicContact CD1-CD1 4.16Å; Y105-I113 HydrophobicContact CD2-CD1 3.84Å; Y105-I113 HydrophobicContact CE1-CD1 4.24Å; Y105-I113 HydrophobicContact CE2-CD1 3.93Å; Y105-I113 HydrophobicContact CG-CD1 3.96Å; V109-I113 HydrophobicContact CG1-CD1 3.71Å; V109-I113 HydrophobicContact CG1-CG1 4.25Å; V109-I113 WeakPolarHBondContact O-CB 3.26Å; V109-I113 WeakPolarHBondContact O-CG1 3.44Å; V109-I113 PolarHBondContact O-N 2.96Å; I113-H115 VanDerWaalsContact C-N 3.3Å; I113-H115 PolarHBondContact O-N 3.16Å; I113-A116 PolarHBondContact O-N 2.93Å; I113-Y117 WeakPolarHBondContact O-CB 3.34Å; I113-Y117 PolarHBondContact O-N 3.27Å; I113-L126 HydrophobicContact CD1-CD1 4.37Å; I113-L126 HydrophobicContact CG1-CD2 4.14Å; I113-I135 HydrophobicContact CD1-CD1 3.42Å; I113-I135 VanDerWaalsContact CD1-CD1 3.42Å; I113-I135 HydrophobicContact CG1-CD1 3.91Å; I113-F137 HydrophobicContact CG2-CE1 3.57Å; I113-F137 HydrophobicContact CG2-CZ 3.8Å
114Q96.1Very high94.1Very high4 Ų456.5 Ų56.52%0.01927%0.27CS..Hα-helixtrans-61.4-37.4179.3-178.257.318.200112.3A86 V91 G110 I111 Y117 E118 R155A86-Q114 HydrophobicContact CB-CB 3.91Å; A86-Q114 HydrophobicContact CB-CG 4.09Å; V91-Q114 HydrophobicContact CG1-CG 4.37Å; G110-Q114 VanDerWaalsContact O-CB 3.29Å; G110-Q114 WeakPolarHBondContact O-CB 2.96Å; G110-Q114 PolarHBondContact O-N 2.88Å; I111-Q114 PolarHBondContact O-N 2.91Å; Q114-Y117 PolarHBondContact O-N 3.16Å; Q114-E118 HydrophobicContact CG-CG 4.37Å; Q114-E118 WeakPolarHBondContact CG-OE1 3.34Å; Q114-E118 PolarHBondContact NE2-OE1 3.19Å; Q114-E118 WeakPolarHBondContact O-CB 3.2Å; Q114-E118 VanDerWaalsContact O-CG 3.29Å; Q114-E118 WeakPolarHBondContact O-CG 3.47Å; Q114-E118 PolarHBondContact O-N 3.04Å; Q114-R155 VanDerWaalsContact NE2-NH2 3.16Å
115H95Very high94.1Very high95 Ų9556.1 Ų56.144%0.4427%0.266SS..Hα-helixtrans-68.1-38.1178.1172.4-137.4000112.9I111 T112 I113 K119I111-H115 WeakPolarHBondContact O-CB 3.27Å; I111-H115 PolarHBondContact O-N 3.37Å; T112-H115 PolarHBondContact O-N 3.46Å; I113-H115 VanDerWaalsContact C-N 3.3Å; I113-H115 PolarHBondContact O-N 3.16Å; H115-K119 VanDerWaalsContact NE2-CE 3.28Å; H115-K119 WeakPolarHBondContact NE2-CE 3.44Å; H115-K119 PolarHBondContact NE2-NZ 2.69Å; H115-K119 WeakPolarHBondContact O-CB 3.49Å; H115-K119 WeakPolarHBondContact O-CG 3.48Å; H115-K119 PolarHBondContact O-N 3.45Å; H115-K119 VanDerWaalsContact O-N 3.17Å
116A95.7Very high93.9Very high9 Ų955.7 Ų55.77%0.07426%0.264CS..Hα-helixtrans-69.2-39.717300000112.1T112 I113 K119 Q120 H121 I124 F137T112-A116 PolarHBondContact O-N 2.89Å; T112-A116 VanDerWaalsContact O-N 3.14Å; I113-A116 PolarHBondContact O-N 2.93Å; A116-K119 CarbonylContact O-C 3.59Å; A116-K119 PolarHBondContact O-N 3Å; A116-Q120 PolarHBondContact O-N 3.4Å; A116-H121 HydrophobicContact CB-CB 4.36Å; A116-H121 PolarHBondContact O-N 3.32Å; A116-I124 HydrophobicContact CB-CB 4.15Å; A116-I124 HydrophobicContact CB-CD1 3.97Å; A116-I124 HydrophobicContact CB-CG1 4.46Å; A116-F137 HydrophobicContact CB-CE2 4.04Å; A116-F137 HydrophobicContact CB-CZ 4.17Å
117Y95.9Very high93.6Very high95 Ų9558.3 Ų58.337%0.37328%0.281SS..Hα-helixtrans-64.9-43.6175.7-175.7-102.1000112.6W93 I113 Q114 K119 Q120 F137W93-Y117 AromaticContact CH2-CD2 3.92Å; W93-Y117 HydrophobicContact CH2-CD2 3.92Å; W93-Y117 HydrophobicContact CH2-CE2 4.34Å; W93-Y117 HydrophobicContact CH2-CG 4.04Å; W93-Y117 HydrophobicContact CZ2-CD1 4.02Å; W93-Y117 HydrophobicContact CZ2-CD2 4.08Å; W93-Y117 AromaticContact CZ2-CG 3.71Å; W93-Y117 HydrophobicContact CZ2-CG 3.71Å; I113-Y117 WeakPolarHBondContact O-CB 3.34Å; I113-Y117 PolarHBondContact O-N 3.27Å; Q114-Y117 PolarHBondContact O-N 3.16Å; Y117-K119 PolarHBondContact O-N 3.32Å; Y117-Q120 PolarHBondContact O-N 3.12Å; Y117-F137 HydrophobicContact CD2-CB 4.3Å; Y117-F137 AromaticContact CD2-CD1 3.58Å; Y117-F137 HydrophobicContact CD2-CD1 3.58Å; Y117-F137 HydrophobicContact CD2-CE1 4Å; Y117-F137 HydrophobicContact CD2-CG 4.01Å; Y117-F137 HydrophobicContact CE2-CD1 4.4Å; Y117-F137 HydrophobicContact CG-CD1 4.38Å; Y117-F137 HydrophobicContact CG-CE1 4.37Å
118E94.9Very high92.8Very high84 Ų8462.8 Ų62.839%0.39331%0.313SS..Hα-helixtrans-63.3-29.1173.5-76.7175.1-172.900112.5K89 Q114 Q120K89-E118 WeakPolarHBondContact CD-OE1 3.05Å; K89-E118 WeakPolarHBondContact CE-OE1 2.87Å; K89-E118 IonicContact NZ-OE1 2.69Å; K89-E118 PolarHBondContact NZ-OE1 2.91Å; K89-E118 IonicContact NZ-OE2 3.18Å; K89-E118 PolarHBondContact NZ-OE2 2.97Å; Q114-E118 HydrophobicContact CG-CG 4.37Å; Q114-E118 WeakPolarHBondContact CG-OE1 3.34Å; Q114-E118 PolarHBondContact NE2-OE1 3.19Å; Q114-E118 WeakPolarHBondContact O-CB 3.2Å; Q114-E118 VanDerWaalsContact O-CG 3.29Å; Q114-E118 WeakPolarHBondContact O-CG 3.47Å; Q114-E118 PolarHBondContact O-N 3.04Å; E118-Q120 VanDerWaalsContact C-N 3.26Å; E118-Q120 PolarHBondContact O-N 2.82Å
119K95.1Very high92.1Very high124 Ų12461.3 Ų61.354%0.53931%0.308SS..THydrogen-bonded Turntrans-86.414.6171.9-74.3-180163.21710114H115 A116 Y117 H121H115-K119 VanDerWaalsContact NE2-CE 3.28Å; H115-K119 WeakPolarHBondContact NE2-CE 3.44Å; H115-K119 PolarHBondContact NE2-NZ 2.69Å; H115-K119 WeakPolarHBondContact O-CB 3.49Å; H115-K119 WeakPolarHBondContact O-CG 3.48Å; H115-K119 PolarHBondContact O-N 3.45Å; H115-K119 VanDerWaalsContact O-N 3.17Å; A116-K119 CarbonylContact O-C 3.59Å; A116-K119 PolarHBondContact O-N 3Å; Y117-K119 PolarHBondContact O-N 3.32Å; K119-H121 PolarHBondContact O-N 2.78Å; K119-H121 PolarHBondContact O-ND1 2.83Å
120Q94.6Very high91.4Very high180 Ų18064 Ų6484%0.84134%0.336SS*.THydrogen-bonded Turntrans50.331.6176.7-59.6-178.2-13.500113.8A116 Y117 E118A116-Q120 PolarHBondContact O-N 3.4Å; Y117-Q120 PolarHBondContact O-N 3.12Å; E118-Q120 VanDerWaalsContact C-N 3.26Å; E118-Q120 PolarHBondContact O-N 2.82Å
121H95.4Very high90.7Very high97 Ų9765.3 Ų65.345%0.44934%0.339SS..  trans-69.1141173.5-70.525.7000109.1A116 K119 W123 F137A116-H121 HydrophobicContact CB-CB 4.36Å; A116-H121 PolarHBondContact O-N 3.32Å; K119-H121 PolarHBondContact O-N 2.78Å; K119-H121 PolarHBondContact O-ND1 2.83Å; H121-W123 VanDerWaalsContact C-N 3.3Å; H121-W123 PolarHBondContact O-N 3.49Å; H121-F137 WeakPolarHBondContact O-CD2 3.14Å
122P93.3Very high90.2Very high69 Ų6965 Ų6545%0.44834%0.34SS..SBendtrans-70.4-28.3179.726.8-33.7000112.5D136 F137 N138P122-D136 VanDerWaalsContact O-OD1 3.13Å; P122-F137 PolarHBondContact O-N 2.68Å; P122-N138 PolarHBondContact O-ND2 3.18Å
123W95.4Very high89.9Confident147 Ų14765.4 Ų65.456%0.55734%0.337SS*.EExtended strand (participates in β ladder)trans-153.1169.6178.557.1-94.5000111.6H121 D125 V134 I135H121-W123 VanDerWaalsContact C-N 3.3Å; H121-W123 PolarHBondContact O-N 3.49Å; W123-D125 HydrophobicContact CE3-CB 4.46Å; W123-D125 HydrophobicContact CZ3-CB 3.95Å; W123-V134 HydrophobicContact CB-CG1 4.34Å; W123-V134 HydrophobicContact CE3-CG1 4.21Å; W123-I135 CarbonylContact C-O 3.48Å; W123-I135 WeakPolarHBondContact CA-O 3.34Å; W123-I135 VanDerWaalsContact CB-O 3.27Å; W123-I135 WeakPolarHBondContact CB-O 3.17Å
124I95.1Very high89.7Confident22 Ų2266.7 Ų66.711%0.11335%0.345CS..EExtended strand (participates in β ladder)trans-139.2134.6171.2-178.2174.4000111.1T112 A116 L126 V134 I135 F137T112-I124 HydrophobicContact CG2-CD1 3.68Å; A116-I124 HydrophobicContact CB-CB 4.15Å; A116-I124 HydrophobicContact CB-CD1 3.97Å; A116-I124 HydrophobicContact CB-CG1 4.46Å; I124-L126 HydrophobicContact CD1-CD2 3.71Å; I124-L126 HydrophobicContact CG1-CD2 3.91Å; I124-L126 HydrophobicContact CG2-CD2 4.23Å; I124-V134 CarbonylContact O-C 3.59Å; I124-V134 VanDerWaalsContact O-CA 3.32Å; I124-V134 WeakPolarHBondContact O-CA 3.33Å; I124-I135 HydrophobicContact CG2-CB 3.98Å; I124-I135 PolarHBondContact N-O 3.27Å; I124-I135 PolarHBondContact O-N 3.24Å; I124-F137 HydrophobicContact CB-CE2 4.17Å; I124-F137 HydrophobicContact CB-CZ 4.44Å; I124-F137 HydrophobicContact CG2-CE2 3.78Å; I124-F137 HydrophobicContact CG2-CZ 3.66Å
125D92.1Very high89.7Confident36 Ų3666.5 Ų66.519%0.19334%0.344CS..EExtended strand (participates in β ladder)trans-98.2119.4169-172.4-8.2000110.9W123 T127 S128 V134 R145W123-D125 HydrophobicContact CE3-CB 4.46Å; W123-D125 HydrophobicContact CZ3-CB 3.95Å; D125-T127 VanDerWaalsContact C-N 3.32Å; D125-T127 WeakPolarHBondContact OD1-CB 3.5Å; D125-T127 PolarHBondContact OD1-N 2.74Å; D125-T127 PolarHBondContact OD1-OG1 2.83Å; D125-S128 PolarHBondContact O-OG 3.32Å; D125-V134 HydrophobicContact CB-CG2 4.07Å; D125-R145 IonicContact OD2-CZ 3.31Å; D125-R145 IonicContact OD2-NE 2.7Å; D125-R145 IonicContact OD2-NH1 3.51Å; D125-R145 PolarHBondContact OD2-NH1 3.43Å
126L88.1Confident89.6Confident0 Ų063.5 Ų63.50%033%0.331CS..G310 helixtrans-87.42.9-178.4-51.5178.4000112.9V109 I113 I124 S128 I129 G130 F131 Y133 I135V109-L126 HydrophobicContact CG1-CD1 3.82Å; V109-L126 HydrophobicContact CG1-CD2 4.42Å; I113-L126 HydrophobicContact CD1-CD1 4.37Å; I113-L126 HydrophobicContact CG1-CD2 4.14Å; I124-L126 HydrophobicContact CD1-CD2 3.71Å; I124-L126 HydrophobicContact CG1-CD2 3.91Å; I124-L126 HydrophobicContact CG2-CD2 4.23Å; L126-S128 PolarHBondContact O-N 3.12Å; L126-I129 HydrophobicContact CB-CD1 4.46Å; L126-I129 HydrophobicContact CB-CG1 4.1Å; L126-I129 HydrophobicContact CD2-CD1 4.08Å; L126-I129 CarbonylContact O-C 3.5Å; L126-I129 VanDerWaalsContact O-CG1 3.24Å; L126-I129 WeakPolarHBondContact O-CG1 3.38Å; L126-I129 PolarHBondContact O-N 2.93Å; L126-G130 PolarHBondContact O-N 2.83Å; L126-F131 CarbonylContact C-O 3.52Å; L126-F131 HydrophobicContact CB-CB 3.8Å; L126-F131 PolarHBondContact O-N 3.21Å; L126-F131 VanDerWaalsContact O-N 3.13Å; L126-Y133 WeakPolarHBondContact CB-O 3.43Å; L126-Y133 WeakPolarHBondContact CG-O 3.46Å; L126-Y133 PolarHBondContact N-O 2.89Å; L126-I135 HydrophobicContact CD1-CD1 3.88Å; L126-I135 HydrophobicContact CD1-CG1 4.36Å
127T84.4Confident89.7Confident68 Ų6864 Ų6442%0.41733%0.332SS..G310 helixtrans-60.3-33.8178.8-56.50000111.3D125 I129 G130 F131D125-T127 VanDerWaalsContact C-N 3.32Å; D125-T127 WeakPolarHBondContact OD1-CB 3.5Å; D125-T127 PolarHBondContact OD1-N 2.74Å; D125-T127 PolarHBondContact OD1-OG1 2.83Å; T127-I129 PolarHBondContact O-N 2.82Å; T127-G130 PolarHBondContact O-N 2.88Å; T127-G130 VanDerWaalsContact O-N 3.17Å; T127-F131 WeakPolarHBondContact CA-O 3.31Å; T127-F131 PolarHBondContact N-O 3.4Å; T127-F131 PolarHBondContact OG1-O 3.34Å
128S75.6Confident89.5Confident107 Ų10765.5 Ų65.575%0.74835%0.346SS*.G310 helixtrans-57.2-28.9172.456.20000114.3D125 L126D125-S128 PolarHBondContact O-OG 3.32Å; L126-S128 PolarHBondContact O-N 3.12Å
129I77.1Confident89.4Confident64 Ų6466.2 Ų66.233%0.32836%0.356SS..G310 helixtrans-112.224.1179.462.4169.2000112.6V109 T112 L126 T127 F131V109-I129 HydrophobicContact CB-CD1 4.41Å; V109-I129 HydrophobicContact CG1-CD1 4.4Å; V109-I129 HydrophobicContact CG2-CD1 3.96Å; T112-I129 HydrophobicContact CG2-CD1 4.4Å; L126-I129 HydrophobicContact CB-CD1 4.46Å; L126-I129 HydrophobicContact CB-CG1 4.1Å; L126-I129 HydrophobicContact CD2-CD1 4.08Å; L126-I129 CarbonylContact O-C 3.5Å; L126-I129 VanDerWaalsContact O-CG1 3.24Å; L126-I129 WeakPolarHBondContact O-CG1 3.38Å; L126-I129 PolarHBondContact O-N 2.93Å; T127-I129 PolarHBondContact O-N 2.82Å; I129-F131 HydrophobicContact CG1-CD2 4.24Å; I129-F131 WeakPolarHBondContact O-CD2 3.42Å
130G76.2Confident89.5Confident58 Ų5863 Ų6360%0.59834%0.344SS*.THydrogen-bonded Turntrans81.731.1170.300000115.4L126 T127L126-G130 PolarHBondContact O-N 2.83Å; T127-G130 PolarHBondContact O-N 2.88Å; T127-G130 VanDerWaalsContact O-N 3.17Å
131F80.2Confident89.4Confident34 Ų3454.8 Ų54.815%0.14931%0.307CS..  trans-133.1129174.5-71.1-91.9000111.7R18 V109 L126 T127 I129 Y133R18-F131 VanDerWaalsContact CZ-CZ 3.43Å; V109-F131 HydrophobicContact CG2-CD2 4.05Å; V109-F131 HydrophobicContact CG2-CE2 3.2Å; V109-F131 HydrophobicContact CG2-CZ 3.64Å; L126-F131 CarbonylContact C-O 3.52Å; L126-F131 HydrophobicContact CB-CB 3.8Å; L126-F131 PolarHBondContact O-N 3.21Å; L126-F131 VanDerWaalsContact O-N 3.13Å; T127-F131 WeakPolarHBondContact CA-O 3.31Å; T127-F131 PolarHBondContact N-O 3.4Å; T127-F131 PolarHBondContact OG1-O 3.34Å; I129-F131 HydrophobicContact CG1-CD2 4.24Å; I129-F131 WeakPolarHBondContact O-CD2 3.42Å; F131-Y133 HydrophobicContact CB-CD2 3.82Å; F131-Y133 AromaticContact CD1-CD2 3.79Å; F131-Y133 HydrophobicContact CD1-CD2 3.79Å; F131-Y133 AromaticContact CD1-CE2 3.84Å; F131-Y133 HydrophobicContact CD1-CE2 3.84Å; F131-Y133 HydrophobicContact CG-CD2 4.23Å; F131-Y133 PolarHBondContact O-N 3.45Å
132S83.4Confident89.3Confident26 Ų2650.3 Ų50.318%0.18229%0.287CS..  trans-73.735.3177.456.10000114.4N144 R145S132-N144 CarbonylContact O-C 3.56Å; S132-N144 WeakPolarHBondContact O-CA 3.18Å; S132-N144 PolarHBondContact O-OD1 3.44Å; S132-N144 PolarHBondContact OG-OD1 2.87Å; S132-R145 PolarHBondContact O-N 3.25Å
133Y88Confident89.2Confident54 Ų5449.1 Ų49.121%0.21228%0.276CS..EExtended strand (participates in β ladder)trans-117.5127.7-171.8-62.4-52.3000112L126 F131 Q142 I143 N144L126-Y133 WeakPolarHBondContact CB-O 3.43Å; L126-Y133 WeakPolarHBondContact CG-O 3.46Å; L126-Y133 PolarHBondContact N-O 2.89Å; F131-Y133 HydrophobicContact CB-CD2 3.82Å; F131-Y133 AromaticContact CD1-CD2 3.79Å; F131-Y133 HydrophobicContact CD1-CD2 3.79Å; F131-Y133 AromaticContact CD1-CE2 3.84Å; F131-Y133 HydrophobicContact CD1-CE2 3.84Å; F131-Y133 HydrophobicContact CG-CD2 4.23Å; F131-Y133 PolarHBondContact O-N 3.45Å; Y133-Q142 HydrophobicContact CD1-CG 3.76Å; Y133-Q142 VanDerWaalsContact CD2-NE2 3.29Å; Y133-Q142 HydrophobicContact CE1-CG 4.49Å; Y133-Q142 HydrophobicContact CG-CG 3.96Å; Y133-I143 WeakPolarHBondContact CA-O 3.3Å; Y133-N144 HydrophobicContact CD1-CB 3.92Å; Y133-N144 HydrophobicContact CE1-CB 3.82Å
134V91.9Very high88.8Confident28 Ų2843.1 Ų43.117%0.1726%0.255CS..EExtended strand (participates in β ladder)trans-94.6143159-179.90000108W123 I124 D125 Q142 I143 R145W123-V134 HydrophobicContact CB-CG1 4.34Å; W123-V134 HydrophobicContact CE3-CG1 4.21Å; I124-V134 CarbonylContact O-C 3.59Å; I124-V134 VanDerWaalsContact O-CA 3.32Å; I124-V134 WeakPolarHBondContact O-CA 3.33Å; D125-V134 HydrophobicContact CB-CG2 4.07Å; V134-Q142 CarbonylContact O-C 3.07Å; V134-Q142 WeakPolarHBondContact O-CA 3.46Å; V134-I143 PolarHBondContact N-O 3Å; V134-I143 PolarHBondContact O-N 3Å; V134-R145 HydrophobicContact CG2-CG 3.78Å
135I95.6Very high88.1Confident0 Ų048.9 Ų48.90%028%0.275CS..EExtended strand (participates in β ladder)trans-117.6122.8168.1-62.6174.6000107.8Y105 I113 W123 I124 L126 F137 G141 Q142 V153Y105-I135 HydrophobicContact CE1-CD1 4.28Å; Y105-I135 HydrophobicContact CE2-CD1 4.26Å; Y105-I135 WeakPolarHBondContact OH-CD1 3.45Å; I113-I135 HydrophobicContact CD1-CD1 3.42Å; I113-I135 VanDerWaalsContact CD1-CD1 3.42Å; I113-I135 HydrophobicContact CG1-CD1 3.91Å; W123-I135 CarbonylContact C-O 3.48Å; W123-I135 WeakPolarHBondContact CA-O 3.34Å; W123-I135 VanDerWaalsContact CB-O 3.27Å; W123-I135 WeakPolarHBondContact CB-O 3.17Å; I124-I135 HydrophobicContact CG2-CB 3.98Å; I124-I135 PolarHBondContact N-O 3.27Å; I124-I135 PolarHBondContact O-N 3.24Å; L126-I135 HydrophobicContact CD1-CD1 3.88Å; L126-I135 HydrophobicContact CD1-CG1 4.36Å; I135-F137 HydrophobicContact CG2-CD1 4.38Å; I135-F137 HydrophobicContact CG2-CE1 4.25Å; I135-G141 WeakPolarHBondContact CA-O 3.41Å; I135-Q142 HydrophobicContact CG1-CB 4.19Å; I135-Q142 HydrophobicContact CG1-CG 4.41Å; I135-V153 HydrophobicContact CD1-CG2 4.48Å; I135-V153 HydrophobicContact CG1-CG2 4.47Å; I135-V153 HydrophobicContact CG2-CG1 4.38Å; I135-V153 HydrophobicContact CG2-CG2 4.32Å
136D94.3Very high87.4Confident32 Ų3254.6 Ų54.617%0.17130%0.301CS..EExtended strand (participates in β ladder)trans-94.8126.2169.416826.4000108.9P122 N138 T139 M140 G141P122-D136 VanDerWaalsContact O-OD1 3.13Å; D136-N138 WeakPolarHBondContact OD1-CB 3.41Å; D136-N138 PolarHBondContact OD1-N 2.8Å; D136-N138 PolarHBondContact OD1-ND2 2.7Å; D136-T139 VanDerWaalsContact CG-OG1 3.29Å; D136-T139 VanDerWaalsContact OD2-CB 3.3Å; D136-T139 WeakPolarHBondContact OD2-CB 3.43Å; D136-T139 WeakPolarHBondContact OD2-CG2 3.36Å; D136-T139 PolarHBondContact OD2-N 2.87Å; D136-T139 PolarHBondContact OD2-OG1 2.92Å; D136-M140 VanDerWaalsContact O-CA 3.26Å; D136-M140 WeakPolarHBondContact O-CA 3.36Å; D136-M140 PolarHBondContact O-N 3.21Å; D136-G141 PolarHBondContact N-O 3.41Å; D136-G141 PolarHBondContact O-N 3.03Å; D136-G141 VanDerWaalsContact O-N 3.11Å
137F96.1Very high87.1Confident19 Ų1958.9 Ų58.98%0.08333%0.327CS..THydrogen-bonded Turntrans-84.1-15.6-177.4-64.6-68.7000112.9W93 I113 A116 Y117 H121 P122 I124 I135W93-F137 AromaticContact CH2-CD1 3.8Å; W93-F137 HydrophobicContact CH2-CD1 3.8Å; W93-F137 AromaticContact CH2-CE1 3.59Å; W93-F137 HydrophobicContact CH2-CE1 3.59Å; W93-F137 HydrophobicContact CZ2-CE1 4.12Å; W93-F137 HydrophobicContact CZ3-CD1 4.33Å; W93-F137 HydrophobicContact CZ3-CE1 4.11Å; I113-F137 HydrophobicContact CG2-CE1 3.57Å; I113-F137 HydrophobicContact CG2-CZ 3.8Å; A116-F137 HydrophobicContact CB-CE2 4.04Å; A116-F137 HydrophobicContact CB-CZ 4.17Å; Y117-F137 HydrophobicContact CD2-CB 4.3Å; Y117-F137 AromaticContact CD2-CD1 3.58Å; Y117-F137 HydrophobicContact CD2-CD1 3.58Å; Y117-F137 HydrophobicContact CD2-CE1 4Å; Y117-F137 HydrophobicContact CD2-CG 4.01Å; Y117-F137 HydrophobicContact CE2-CD1 4.4Å; Y117-F137 HydrophobicContact CG-CD1 4.38Å; Y117-F137 HydrophobicContact CG-CE1 4.37Å; H121-F137 WeakPolarHBondContact O-CD2 3.14Å; P122-F137 PolarHBondContact O-N 2.68Å; I124-F137 HydrophobicContact CB-CE2 4.17Å; I124-F137 HydrophobicContact CB-CZ 4.44Å; I124-F137 HydrophobicContact CG2-CE2 3.78Å; I124-F137 HydrophobicContact CG2-CZ 3.66Å; I135-F137 HydrophobicContact CG2-CD1 4.38Å; I135-F137 HydrophobicContact CG2-CE1 4.25Å
138N93Very high87.1Confident127 Ų12761.9 Ų61.968%0.67934%0.336SS*.THydrogen-bonded Turntrans-78.3-47176.7-52.4-79.1000110.7P122 D136P122-N138 PolarHBondContact O-ND2 3.18Å; D136-N138 WeakPolarHBondContact OD1-CB 3.41Å; D136-N138 PolarHBondContact OD1-N 2.8Å; D136-N138 PolarHBondContact OD1-ND2 2.7Å
139T93.4Very high87.5Confident98 Ų9862.9 Ų62.960%0.60132%0.324SS*.THydrogen-bonded Turntrans-84.3-9.6174.1590000113.8D136 G141D136-T139 VanDerWaalsContact CG-OG1 3.29Å; D136-T139 VanDerWaalsContact OD2-CB 3.3Å; D136-T139 WeakPolarHBondContact OD2-CB 3.43Å; D136-T139 WeakPolarHBondContact OD2-CG2 3.36Å; D136-T139 PolarHBondContact OD2-N 2.87Å; D136-T139 PolarHBondContact OD2-OG1 2.92Å; T139-G141 PolarHBondContact O-N 3.44Å
140M95.6Very high88Confident56 Ų5666.3 Ų66.328%0.27634%0.338SS..THydrogen-bonded Turntrans51.341.2-170.2-68-69-66.500112W93 D136 V153W93-M140 HydrophobicContact CH2-CE 4.21Å; W93-M140 HydrophobicContact CZ3-CE 3.75Å; W93-M140 HydrophobicContact CZ3-SD 4.42Å; D136-M140 VanDerWaalsContact O-CA 3.26Å; D136-M140 WeakPolarHBondContact O-CA 3.36Å; D136-M140 PolarHBondContact O-N 3.21Å; M140-V153 WeakPolarHBondContact O-CB 3.46Å; M140-V153 PolarHBondContact O-N 2.88Å
141G93.6Very high88.8Confident8 Ų866.2 Ų66.28%0.08232%0.32CS..EExtended strand (participates in β ladder)trans-116135-173.900000112.9I135 D136 T139I135-G141 WeakPolarHBondContact CA-O 3.41Å; D136-G141 PolarHBondContact N-O 3.41Å; D136-G141 PolarHBondContact O-N 3.03Å; D136-G141 VanDerWaalsContact O-N 3.11Å; T139-G141 PolarHBondContact O-N 3.44Å
142Q93.9Very high89.5Confident4 Ų471.8 Ų71.82%0.01934%0.34CS..EExtended strand (participates in β ladder)trans-91.5129.2164.7173.3177.975.300109Y105 Y133 V134 I135 Q150 R151 V153Y105-Q142 PolarHBondContact OH-NE2 3.45Å; Y133-Q142 HydrophobicContact CD1-CG 3.76Å; Y133-Q142 VanDerWaalsContact CD2-NE2 3.29Å; Y133-Q142 HydrophobicContact CE1-CG 4.49Å; Y133-Q142 HydrophobicContact CG-CG 3.96Å; V134-Q142 CarbonylContact O-C 3.07Å; V134-Q142 WeakPolarHBondContact O-CA 3.46Å; I135-Q142 HydrophobicContact CG1-CB 4.19Å; I135-Q142 HydrophobicContact CG1-CG 4.41Å; Q142-Q150 CarbonylContact O-C 3.49Å; Q142-Q150 WeakPolarHBondContact O-CA 3.18Å; Q142-R151 PolarHBondContact N-O 2.87Å; Q142-R151 PolarHBondContact O-N 2.95Å; Q142-V153 HydrophobicContact CB-CG2 3.53Å
143I90.7Very high90.2Very high43 Ų4370.9 Ų70.922%0.22133%0.333CS..EExtended strand (participates in β ladder)trans-116.7124.2175.7-46.6-177.1000109Y133 V134 R145 Q150Y133-I143 WeakPolarHBondContact CA-O 3.3Å; V134-I143 PolarHBondContact N-O 3Å; V134-I143 PolarHBondContact O-N 3Å; I143-R145 PolarHBondContact O-N 3.23Å; I143-Q150 HydrophobicContact CG1-CG 4.1Å; I143-Q150 HydrophobicContact CG2-CG 4.33Å
144N86.9Confident90.6Very high22 Ų2272.5 Ų72.512%0.11834%0.339CS..EExtended strand (participates in β ladder)trans-79.1113.5171.6-173.6-25.7000110.4S132 Y133 Q146 T147 Q148 R149S132-N144 CarbonylContact O-C 3.56Å; S132-N144 WeakPolarHBondContact O-CA 3.18Å; S132-N144 PolarHBondContact O-OD1 3.44Å; S132-N144 PolarHBondContact OG-OD1 2.87Å; Y133-N144 HydrophobicContact CD1-CB 3.92Å; Y133-N144 HydrophobicContact CE1-CB 3.82Å; N144-Q146 PolarHBondContact O-N 2.63Å; N144-Q146 VanDerWaalsContact O-N 3.14Å; N144-Q146 WeakPolarHBondContact OD1-CB 3.37Å; N144-Q146 PolarHBondContact OD1-N 2.81Å; N144-T147 WeakPolarHBondContact CB-OG1 3.48Å; N144-T147 VanDerWaalsContact CG-OG1 3.32Å; N144-T147 PolarHBondContact ND2-OG1 3.14Å; N144-T147 PolarHBondContact O-N 2.65Å; N144-Q148 WeakPolarHBondContact O-CA 3.07Å; N144-Q148 PolarHBondContact O-N 2.79Å; N144-R149 PolarHBondContact N-O 3.07Å
145R80.6Confident90.8Very high142 Ų14275.5 Ų75.554%0.53635%0.347SS..THydrogen-bonded Turntrans-57.8-27.9-179.2-63.6-16666.4176.2-4.2113.7D125 S132 V134 I143 Q148D125-R145 IonicContact OD2-CZ 3.31Å; D125-R145 IonicContact OD2-NE 2.7Å; D125-R145 IonicContact OD2-NH1 3.51Å; D125-R145 PolarHBondContact OD2-NH1 3.43Å; S132-R145 PolarHBondContact O-N 3.25Å; V134-R145 HydrophobicContact CG2-CG 3.78Å; I143-R145 PolarHBondContact O-N 3.23Å; R145-Q148 PolarHBondContact O-NE2 3.26Å
146Q77.1Confident90.7Very high157 Ų15779.1 Ų79.173%0.73436%0.361SS*.THydrogen-bonded Turntrans-84.5-33.9-177.9-67.4174.4-11.700113.3N144N144-Q146 PolarHBondContact O-N 2.63Å; N144-Q146 VanDerWaalsContact O-N 3.14Å; N144-Q146 WeakPolarHBondContact OD1-CB 3.37Å; N144-Q146 PolarHBondContact OD1-N 2.81Å
147T80.8Confident90.7Very high90 Ų9083.3 Ų83.355%0.55238%0.383SS*.THydrogen-bonded Turntrans-117.3-2.4-173.2600000113.9N144 R149N144-T147 WeakPolarHBondContact CB-OG1 3.48Å; N144-T147 VanDerWaalsContact CG-OG1 3.32Å; N144-T147 PolarHBondContact ND2-OG1 3.14Å; N144-T147 PolarHBondContact O-N 2.65Å; T147-R149 PolarHBondContact O-N 2.92Å
148Q85.4Confident90.4Very high130 Ų13084.9 Ų84.961%0.60739%0.392SS*.  trans53.98.3-171.6-59.4-58.3-45.700115N144 R145 Q150N144-Q148 WeakPolarHBondContact O-CA 3.07Å; N144-Q148 PolarHBondContact O-N 2.79Å; R145-Q148 PolarHBondContact O-NE2 3.26Å; Q148-Q150 PolarHBondContact O-N 3.44Å
149R83Confident90.4Very high129 Ų12983.9 Ų83.949%0.48739%0.386SS..  trans-69127.8-180-169.1176.4-169.4-168.81.8110.4D98 N144 T147D98-R149 IonicContact OD1-CZ 2.65Å; D98-R149 VanDerWaalsContact OD1-CZ 3.31Å; D98-R149 IonicContact OD1-NH1 3.9Å; D98-R149 PolarHBondContact OD1-NH1 3.27Å; D98-R149 IonicContact OD1-NH2 2.75Å; D98-R149 PolarHBondContact OD1-NH2 3.36Å; D98-R149 IonicContact OD2-CZ 2.63Å; D98-R149 VanDerWaalsContact OD2-CZ 3.23Å; D98-R149 IonicContact OD2-NH1 3.52Å; D98-R149 PolarHBondContact OD2-NH1 3.17Å; D98-R149 IonicContact OD2-NH2 2.94Å; D98-R149 PolarHBondContact OD2-NH2 3.21Å; N144-R149 PolarHBondContact N-O 3.07Å; T147-R149 PolarHBondContact O-N 2.92Å
150Q89.3Confident90.4Very high135 Ų13583.4 Ų83.463%0.63138%0.379SS*.EExtended strand (participates in β ladder)trans-96.7148.7176.2-54.8-166.6-8.100111.6Q142 I143 Q148Q142-Q150 CarbonylContact O-C 3.49Å; Q142-Q150 WeakPolarHBondContact O-CA 3.18Å; I143-Q150 HydrophobicContact CG1-CG 4.1Å; I143-Q150 HydrophobicContact CG2-CG 4.33Å; Q148-Q150 PolarHBondContact O-N 3.44Å
151R92.1Very high90.4Very high56 Ų5681.1 Ų81.121%0.21137%0.367CS..EExtended strand (participates in β ladder)trans-143.5148.2172.8-75.4179.5171.7158.92.6109.6E96 D98 Q142E96-R151 WeakPolarHBondContact O-CD 3.09Å; D98-R151 IonicContact OD1-CZ 3.9Å; D98-R151 IonicContact OD1-NE 3.12Å; D98-R151 PolarHBondContact OD1-NE 3.01Å; D98-R151 IonicContact OD1-NH2 2.68Å; D98-R151 PolarHBondContact OD1-NH2 3.37Å; D98-R151 IonicContact OD2-NH2 2.7Å; D98-R151 PolarHBondContact OD2-NH2 3.12Å; Q142-R151 PolarHBondContact N-O 2.87Å; Q142-R151 PolarHBondContact O-N 2.95Å
152R95.8Very high90.4Very high152 Ų15280.8 Ų80.857%0.57436%0.364SS*.EExtended strand (participates in β ladder)trans-73145.6177.8-63.4-169.4-66.3-173.7-1.3111.4W95 E96 W102W95-R152 WeakPolarHBondContact CA-O 3.08Å; E96-R152 HydrophobicContact CB-CB 4.26Å; E96-R152 VanDerWaalsContact CD-NH2 3.27Å; E96-R152 PolarHBondContact N-O 3.36Å; E96-R152 IonicContact OE1-CZ 3.2Å; E96-R152 IonicContact OE1-NE 2.75Å; E96-R152 IonicContact OE1-NH2 2.77Å; E96-R152 PolarHBondContact OE1-NH2 3.12Å; E96-R152 IonicContact OE2-CZ 2.71Å; E96-R152 VanDerWaalsContact OE2-CZ 3.28Å; E96-R152 IonicContact OE2-NE 2.72Å; E96-R152 PolarHBondContact OE2-NE 3.07Å; E96-R152 IonicContact OE2-NH2 3.38Å; E96-R152 PolarHBondContact OE2-NH2 3.24Å; W102-R152 HydrophobicContact CH2-CB 3.75Å; W102-R152 HydrophobicContact CZ2-CB 4.43Å
153V96.9Very high90.3Very high6 Ų686.1 Ų86.14%0.03639%0.39CS..EExtended strand (participates in β ladder)trans-119.8147.6176.3177.90000108.4W93 E94 Y105 I135 M140 Q142W93-V153 HydrophobicContact CE3-CG1 3.62Å; W93-V153 HydrophobicContact CZ3-CG1 3.77Å; E94-V153 CarbonylContact O-C 3.59Å; E94-V153 WeakPolarHBondContact O-CA 3.17Å; Y105-V153 HydrophobicContact CE2-CG1 4.24Å; I135-V153 HydrophobicContact CD1-CG2 4.48Å; I135-V153 HydrophobicContact CG1-CG2 4.47Å; I135-V153 HydrophobicContact CG2-CG1 4.38Å; I135-V153 HydrophobicContact CG2-CG2 4.32Å; M140-V153 WeakPolarHBondContact O-CB 3.46Å; M140-V153 PolarHBondContact O-N 2.88Å; Q142-V153 HydrophobicContact CB-CG2 3.53Å
154R96.5Very high90.2Very high89 Ų8985.7 Ų85.734%0.33639%0.389SS..EExtended strand (participates in β ladder)trans-138.8146.117073.4-173.1-175.2-179.33.1112.2E94 W102E94-R154 HydrophobicContact CB-CG 4.08Å; E94-R154 PolarHBondContact N-O 2.78Å; E94-R154 PolarHBondContact O-N 3.25Å; E94-R154 IonicContact OE2-CZ 2.84Å; E94-R154 IonicContact OE2-NE 3.67Å; E94-R154 PolarHBondContact OE2-NE 2.84Å; E94-R154 IonicContact OE2-NH2 2.76Å; E94-R154 PolarHBondContact OE2-NH2 3.07Å; W102-R154 HydrophobicContact CD2-CG 4.21Å; W102-R154 HydrophobicContact CE3-CB 4.36Å; W102-R154 VanDerWaalsContact CE3-CD 3.5Å; W102-R154 HydrophobicContact CE3-CG 3.57Å; W102-R154 HydrophobicContact CH2-CB 4.03Å; W102-R154 HydrophobicContact CH2-CG 4.08Å; W102-R154 HydrophobicContact CZ3-CB 3.78Å; W102-R154 HydrophobicContact CZ3-CG 3.5Å
155R95.9Very high89.8Confident90 Ų9089.3 Ų89.334%0.3441%0.412SS..EExtended strand (participates in β ladder)trans-94.9123.1164.4-174.4-179.5178.5-92.5-1.5107.8V91 W93 Q114V91-R155 HydrophobicContact CG1-CG 3.77Å; W93-R155 HydrophobicContact CD2-CB 4.05Å; W93-R155 HydrophobicContact CD2-CG 4.31Å; W93-R155 HydrophobicContact CE3-CB 4.04Å; W93-R155 HydrophobicContact CH2-CB 3.77Å; W93-R155 HydrophobicContact CH2-CG 4.33Å; W93-R155 HydrophobicContact CZ2-CB 3.75Å; W93-R155 HydrophobicContact CZ2-CG 3.8Å; W93-R155 HydrophobicContact CZ3-CB 3.91Å; Q114-R155 VanDerWaalsContact NE2-NH2 3.16Å
156R94.6Very high89Confident77 Ų7783.9 Ų83.929%0.29140%0.401SS..EExtended strand (participates in β ladder)trans-120.4143.8179-169.7171.762.874.52.6109.8V92 E94 D158V92-R156 PolarHBondContact N-O 2.83Å; V92-R156 PolarHBondContact O-N 2.88Å; E94-R156 IonicContact OE1-CZ 3.23Å; E94-R156 VanDerWaalsContact OE1-CZ 3.22Å; E94-R156 IonicContact OE1-NE 2.69Å; E94-R156 PolarHBondContact OE1-NE 2.91Å; E94-R156 IonicContact OE1-NH2 3Å; E94-R156 PolarHBondContact OE1-NH2 2.76Å; E94-R156 IonicContact OE2-NE 3.31Å; E94-R156 PolarHBondContact OE2-NE 2.99Å; R156-D158 IonicContact CZ-OD2 3.65Å; R156-D158 IonicContact NH1-OD1 2.68Å; R156-D158 IonicContact NH1-OD2 2.7Å; R156-D158 PolarHBondContact NH1-OD2 3.48Å; R156-D158 IonicContact NH2-OD2 2.71Å; R156-D158 PolarHBondContact NH2-OD2 3.5Å
157L93.2Very high87.8Confident119 Ų11982.6 Ų82.662%0.62340%0.404SS*.EExtended strand (participates in β ladder)trans-90.8138.5166.1-60.3-179.6000109V91V91-L157 HydrophobicContact CG2-CD2 4.04Å
158D91.1Very high86Confident53 Ų5382.7 Ų82.728%0.28340%0.4SS..  trans-142179.2-176.9-153.1-29.4000108.4P24 G90 V92 R156P24-D158 HydrophobicContact CG-CB 4.21Å; G90-D158 PolarHBondContact O-N 2.75Å; V92-D158 HydrophobicContact CG2-CB 3.73Å; R156-D158 IonicContact CZ-OD2 3.65Å; R156-D158 IonicContact NH1-OD1 2.68Å; R156-D158 IonicContact NH1-OD2 2.7Å; R156-D158 PolarHBondContact NH1-OD2 3.48Å; R156-D158 IonicContact NH2-OD2 2.71Å; R156-D158 PolarHBondContact NH2-OD2 3.5Å
159L91.3Very high83.9Confident105 Ų10579.8 Ų79.855%0.5539%0.393SS..PPolyproline II helixtrans-56.1139166.5-68.2169.7000110.3P24 A25P24-L159 HydrophobicContact CB-CB 3.92Å; P24-L159 WeakPolarHBondContact CB-O 3.29Å; P24-L159 HydrophobicContact CG-CB 4.46Å; P24-L159 WeakPolarHBondContact CG-O 3.44Å; A25-L159 HydrophobicContact CB-CD1 4.37Å
160I93.8Very high81.6Confident88 Ų8882.8 Ų82.845%0.45141%0.41SS..PPolyproline II helixtrans-59.9143.9169.1-64.4169.1000108.7H28 G88H28-I160 PolarHBondContact CE1-O 2.91Å; G88-I160 VanDerWaalsContact O-CG2 3.25Å; G88-I160 WeakPolarHBondContact O-CG2 3.23Å
161Y95.4Very high79.1Confident8 Ų880.6 Ų80.63%0.03141%0.414CS..PPolyproline II helixtrans-73.2153.8176-80.9-100000111.8V9 Y22 P24 P87 M107 M163V9-Y161 HydrophobicContact CB-CD1 4.24Å; V9-Y161 HydrophobicContact CB-CE1 4.37Å; V9-Y161 HydrophobicContact CG1-CD1 4.23Å; V9-Y161 HydrophobicContact CG1-CE1 3.86Å; V9-Y161 HydrophobicContact CG2-CD1 3.75Å; V9-Y161 HydrophobicContact CG2-CE1 4.09Å; V9-Y161 HydrophobicContact CG2-CG 3.99Å; Y22-Y161 WeakPolarHBondContact O-CE1 3.38Å; Y22-Y161 PolarHBondContact O-OH 3.4Å; Y22-Y161 VanDerWaalsContact O-OH 3.06Å; P24-Y161 HydrophobicContact CB-CD1 4.26Å; P24-Y161 HydrophobicContact CB-CD2 4.09Å; P24-Y161 HydrophobicContact CB-CE1 4.33Å; P24-Y161 HydrophobicContact CB-CE2 4.19Å; P24-Y161 HydrophobicContact CB-CG 4.15Å; P24-Y161 HydrophobicContact CG-CD2 3.98Å; P24-Y161 HydrophobicContact CG-CE1 4.32Å; P24-Y161 HydrophobicContact CG-CE2 3.63Å; P24-Y161 HydrophobicContact CG-CG 4.48Å; P87-Y161 HydrophobicContact CB-CD2 3.38Å; P87-Y161 HydrophobicContact CB-CE2 3.9Å; P87-Y161 HydrophobicContact CB-CG 3.91Å; P87-Y161 PolarHBondContact O-N 3.06Å; M107-Y161 HydrophobicContact CE-CE1 4.35Å; M107-Y161 HydrophobicContact CE-CE2 3.84Å; Y161-M163 PolarHBondContact O-N 3.31Å
162P94.8Very high76.1Confident2 Ų284.1 Ų84.11%0.01343%0.433CS..PPolyproline II helixtrans-50.9123.5-175.6-2731.4000114V8 H28 E31V8-P162 PolarHBondContact N-O 3.21Å; V8-P162 WeakPolarHBondContact O-CD 3.47Å; H28-P162 HydrophobicContact CB-CG 4.21Å; E31-P162 HydrophobicContact CB-CB 4.24Å; E31-P162 HydrophobicContact CB-CG 4.3Å; E31-P162 HydrophobicContact CG-CB 3.81Å; E31-P162 HydrophobicContact CG-CG 3.97Å
163M91.8Very high73Confident116 Ų11682.3 Ų82.357%0.57144%0.444SS*.EExtended strand (participates in β ladder)trans-86.6141.8169.6-71.4-159.4-68.400111.8A6 V7 Y161A6-M163 WeakPolarHBondContact O-CA 3.24Å; V7-M163 HydrophobicContact CG2-CG 4.01Å; Y161-M163 PolarHBondContact O-N 3.31Å
164V87Confident69.7Low33 Ų3391.5 Ų91.520%0.248%0.478CS..EExtended strand (participates in β ladder)trans-127.9140.6168.6-610000110.2S5 A6 V8 Y80S5-V164 WeakPolarHBondContact CA-O 3.14Å; A6-V164 PolarHBondContact N-O 2.84Å; A6-V164 PolarHBondContact O-N 2.85Å; V8-V164 HydrophobicContact CG2-CB 4.18Å; V8-V164 HydrophobicContact CG2-CG1 3.66Å; V8-V164 HydrophobicContact CG2-CG2 3.48Å; V8-V164 VanDerWaalsContact CG2-CG2 3.48Å; Y80-V164 HydrophobicContact CD1-CG2 4.4Å; Y80-V164 HydrophobicContact CE1-CG2 4.23Å
165T79.1Confident66.6Low98 Ų9892.3 Ų92.360%0.60150%0.495SS*.EExtended strand (participates in β ladder)trans-111.4126.3175.837.30000109.5S5S5-T165 WeakPolarHBondContact OG-CG2 3.44Å
166G65Low63.5Low29 Ų2994.7 Ų94.730%0.29952%0.519SS..EExtended strand (participates in β ladder)trans170.5-167.4178.800000114.4A4 L168A4-G166 PolarHBondContact N-O 2.95Å; A4-G166 PolarHBondContact O-N 2.9Å; A4-G166 VanDerWaalsContact O-N 3.14Å; G166-L168 PolarHBondContact O-N 2.85Å
167T50.5Low60.5Low130 Ų13096 Ų9680%0.79854%0.54SS*.  trans-79.196.6172.551.20000109.8P169T167-P169 WeakPolarHBondContact O-CD 3.26Å
168L44.3Very low57.4Low91 Ų9196.2 Ų96.248%0.47655%0.551SS.*PPolyproline II helixtrans-57.9121.6-178.5-176.266.5000111.7A4 A6 Y80 G166 K170A4-L168 HydrophobicContact CB-CB 4.11Å; A6-L168 HydrophobicContact CB-CD1 3.9Å; Y80-L168 HydrophobicContact CD1-CD1 3.87Å; Y80-L168 HydrophobicContact CD2-CD1 4.28Å; Y80-L168 HydrophobicContact CG-CD1 3.72Å; G166-L168 PolarHBondContact O-N 2.85Å; L168-K170 PolarHBondContact O-N 2.88Å
169P40.4Very low54.4Low69 Ų6996.6 Ų96.645%0.44857%0.568SS.*PPolyproline II helixtrans-65.7128168.1-1731.3000109.5T167 A171T167-P169 WeakPolarHBondContact O-CD 3.26Å; P169-A171 PolarHBondContact O-N 3.18Å
170K33.9Very low51.7Low193 Ų19398.2 Ų98.284%0.83959%0.585SS**PPolyproline II helixtrans-56.2139167.1-97.7-173.3173.5-177.70109.2L168 Q172L168-K170 PolarHBondContact O-N 2.88Å; K170-Q172 PolarHBondContact O-N 2.4Å; K170-Q172 VanDerWaalsContact O-N 3.11Å
171A36.9Very low48.5Very low88 Ų8898.9 Ų98.973%0.72760%0.604SS**PPolyproline II helixtrans-50.4117.8-178.600000111.1P169 S173P169-A171 PolarHBondContact O-N 3.18Å; A171-S173 PolarHBondContact O-N 2.77Å
172Q30.6Very low45.2Very low130 Ų130105.2 Ų105.261%0.60764%0.644SS**  trans-83.483.2-172-71.6-177.6-21.900111.9K170 W174K170-Q172 PolarHBondContact O-N 2.4Å; K170-Q172 VanDerWaalsContact O-N 3.11Å; Q172-W174 VanDerWaalsContact C-N 3.34Å; Q172-W174 VanDerWaalsContact CD-CZ2 3.5Å; Q172-W174 HydrophobicContact CG-CZ2 4.5Å; Q172-W174 PolarHBondContact O-N 3.06Å; Q172-W174 VanDerWaalsContact O-N 3.15Å
173S30.8Very low42.1Very low114 Ų114110.5 Ų110.580%0.79768%0.68SS**  trans-67.396.9146.641.20000108.4A171A171-S173 PolarHBondContact O-N 2.77Å
174W26.8Very low39.3Very low199 Ų199110.4 Ų110.475%0.75469%0.689SS**PPolyproline II helixtrans-67.5137.1176.6-78.597.4000110.7Q172Q172-W174 VanDerWaalsContact C-N 3.34Å; Q172-W174 VanDerWaalsContact CD-CZ2 3.5Å; Q172-W174 HydrophobicContact CG-CZ2 4.5Å; Q172-W174 PolarHBondContact O-N 3.06Å; Q172-W174 VanDerWaalsContact O-N 3.15Å
175P31.6Very low37.4Very low106 Ų106114.6 Ų114.669%0.68872%0.716SS**PPolyproline II helixtrans-93.1157-157.736.3-36.3000114.2
176V29.7Very low34.9Very low140 Ų140118.3 Ų118.385%0.84873%0.729SS**PPolyproline II helixtrans-89.5153150.4176.50000108.3
177S32.4Very low33.6Very low106 Ų106121.8 Ų121.874%0.74175%0.748SS**  trans97.4138.8158.3-158.20000119.4
178S28Very low33.1Very low122 Ų122121.2 Ų121.285%0.85375%0.747SS**  trans-151.8135.5141.354.30000106.5
179G27.9Very low33Very low62 Ų62121 Ų12164%0.63975%0.752SS**  cis-149.2-159.9200000112.2
180P34.5Very low33.4Very low138 Ų138123.3 Ų123.390%0.89677%0.77SS**  trans-88.8145.1-171.434.4-34.4000114
181A26.4Very low33.8Very low103 Ų103116.3 Ų116.385%0.85175%0.745SS**  trans-145.6159.4162.300000109.7
182T27Very low34.3Very low141 Ų141117.3 Ų117.387%0.86574%0.744SS**  trans-72.7154.3-174.942.10000113.9
183S30.5Very low35Very low112 Ų112118 Ų11878%0.78375%0.747SS**  trans-73.5157.3179.747.40000113.6
184P31.8Very low35.6Very low115 Ų115115.4 Ų115.475%0.74773%0.729SS**  -131.5171.1101.337.6-28.9000113.6
185P47.8Very low36.7Very low120 Ų120110.8 Ų110.878%0.77972%0.722SS**  trans-95.4135-170.135.2-33.4000115.1
186M25.9Very low37.2Very low177 Ų177112.4 Ų112.487%0.87272%0.724SS**  trans-174.1146.7163.6-95.4176.3-75.700106.6
187S38.9Very low37.6Very low101 Ų101111.4 Ų111.471%0.70672%0.718SS**  cis-151.7152.3-18.9-78.40000107.2
188P38.3Very low37.9Very low119 Ų119114 Ų11477%0.77372%0.72SS**  trans-66.8145.4-178.927.5-34.4000112.6S190P188-S190 PolarHBondContact O-N 2.9Å
189C43.6Very low38.5Very low86 Ų86113 Ų11358%0.58171%0.713SS**  trans-73.3114-178.8-178.30000112C191C189-C191 PolarHBondContact O-N 2.79Å; C189-C191 VanDerWaalsContact O-N 3.08Å
190S47.8Very low39Very low117 Ų117116.5 Ų116.582%0.81872%0.722SS**  trans-78.123.2-178.4-44.20000115.1P188P188-S190 PolarHBondContact O-N 2.9Å
191C43.8Very low38.9Very low46 Ų46119.7 Ų119.731%0.31172%0.722SS.*  trans-80.3146.6-18089.30000111.5C189 Q193 C194C189-C191 PolarHBondContact O-N 2.79Å; C189-C191 VanDerWaalsContact O-N 3.08Å; C191-Q193 PolarHBondContact O-N 3Å; C191-C194 PolarHBondContact O-N 2.9Å
192P46.7Very low39.2Very low110 Ų110119.5 Ų119.571%0.71472%0.72SS**THydrogen-bonded Turntrans-69.89.2-176.128.8-36.3000114.8
193Q45.1Very low39.6Very low144 Ų144117.1 Ų117.167%0.67372%0.715SS**THydrogen-bonded Turntrans-107.1-19.9170.5-66.8-67.2-86.300113.1C191C191-Q193 PolarHBondContact O-N 3Å
194C44Very low39.5Very low60 Ų60118.4 Ų118.441%0.40572%0.718SS.*THydrogen-bonded Turntrans-82-29.8176.8-72.90000113C191 L196 V197C191-C194 PolarHBondContact O-N 2.9Å; C194-L196 VanDerWaalsContact C-N 3.26Å; C194-L196 PolarHBondContact O-N 2.88Å; C194-V197 PolarHBondContact O-N 3.01Å
195V48.8Very low39.4Very low101 Ų101119.2 Ų119.261%0.61272%0.72SS**THydrogen-bonded Turntrans-66.2-25.9-177.9-177.30000112.7V197V195-V197 PolarHBondContact O-N 2.95Å
196L43.1Very low38.4Very low141 Ų141121.7 Ų121.774%0.73873%0.727SS**THydrogen-bonded Turntrans-83.4-4.9-175.5-94.6159.3000115.5C194C194-L196 VanDerWaalsContact C-N 3.26Å; C194-L196 PolarHBondContact O-N 2.88Å
197V38.3Very low38.4Very low119 Ų119116.6 Ų116.672%0.72172%0.72SS**THydrogen-bonded Turntrans-112.2-15-170.9-176.20000113.5C194 V195C194-V197 PolarHBondContact O-N 3.01Å; V195-V197 PolarHBondContact O-N 2.95Å
198M37.1Very low37.9Very low159 Ų159117.3 Ų117.378%0.78373%0.725SS**SBendtrans-92-13.2-174.3-83.1-74.7156.400115.3V200M198-V200 VanDerWaalsContact C-N 3.35Å; M198-V200 PolarHBondContact O-N 3.22Å
199S41.4Very low37.6Very low101 Ų101118 Ų11871%0.70673%0.727SS**THydrogen-bonded Turntrans-8614.6-166.2-50.20000116.5
200V39.3Very low36.7Very low137 Ų137117 Ų11783%0.8373%0.732SS**THydrogen-bonded Turntrans-130.622.7-176.5-153.90000113M198M198-V200 VanDerWaalsContact C-N 3.35Å; M198-V200 PolarHBondContact O-N 3.22Å
201K32.4Very low36.4Very low205 Ų205117.2 Ų117.289%0.89173%0.73SS**SBendtrans-147.232.4175.7-127175.3-173.8-177.90115.9
202A32.3Very low35.5Very low99 Ų99123.2 Ų123.282%0.81876%0.758SS**  trans-12258.2176.200000111.7
203A34.1Very low34.5Very low90 Ų90126.3 Ų126.374%0.74476%0.763SS**  trans-152.3148.5169.600000110.4
204V29.5Very low34Very low140 Ų140124.3 Ų124.385%0.84876%0.762SS**SBendtrans77.6124179.4-165.20000115.3
205V28.4Very low33.5Very low132 Ų132126.8 Ų126.880%0.878%0.778SS**  trans66.189-177.8-155.30000117.9
206N27.7Very low32.5Very low171 Ų171127.9 Ų127.991%0.91478%0.784SS**  trans-81.2147.7141.1-99.3-16.8000108.9
207G26.9Very low31.6Very low71 Ų71127.4 Ų127.473%0.73279%0.788SS**  trans-178.2102.8175.100000113.3
208S28.1Very low31Very low116 Ų116132.8 Ų132.881%0.81180%0.795SS**  trans-73.9164.5168.853.10000110.7
209T30.4Very low30.5Very low134 Ų134134.9 Ų134.982%0.82280%0.8SS**  cis-140.6-179.321.948.60000112
210G25.3Very low29.7Very low65 Ų65137 Ų13767%0.6780%0.803SS**  trans-121.7-154.7160.900000110.5
211P42.8Very low29.1Very low120 Ų120137.3 Ų137.378%0.77980%0.799SS**  cis-132.9177.6-13.941.8-27.1000113.5
212L24.2Very low29.1Very low173 Ų173132.8 Ų132.891%0.90679%0.791SS**  trans178.5171.5133.6-97.9162.4000113.1
213Q26.3Very low28.9Very low174 Ų174133.8 Ų133.881%0.81379%0.789SS**  trans-127.8-173.6-170.7-84.4-168.9-12.900110.5
214P32.8Very low29.1Very low102 Ų102135.7 Ų135.766%0.66279%0.794SS**  -125.8-138.4-56.139-21000107.5
215P35.3Very low29.1Very low112 Ų112132.5 Ų132.573%0.72779%0.789SS**  cis-95.3-136.7-44.319.62.2000109.4
216V26.9Very low29.1Very low124 Ų124133.3 Ų133.375%0.75279%0.794SS**  cis-139.4-1483-135.90000108.5
217T24.9Very low29Very low132 Ų132131.1 Ų131.181%0.8179%0.787SS**  cis-151.8160.212.3-34.70000110.5
218R25.3Very low29.1Very low232 Ų232137.7 Ų137.788%0.87579%0.79SS**  trans-93.3143.4174.9-67.4174.7171167.5-4.6112.8
219K25.5Very low29Very low203 Ų203138.5 Ų138.588%0.88378%0.784SS**  -174.6151.7113-100.1167.2-177.5178.70113.6
220N25Very low29.7Very low144 Ų144136.1 Ų136.177%0.7777%0.771SS**  trans-170.1151.3-178.6-112.2-2.4000104.8
221L26.1Very low30.2Very low144 Ų144138.3 Ų138.375%0.75477%0.773SS**  cis-135.4-137.91.5-86.2136.2000109.4
222P34Very low30.1Very low111 Ų111138.3 Ų138.372%0.72177%0.773SS**  -129.2-177.9-100.342.5-26.2000115.3
223P27.7Very low31.1Very low120 Ų120136.1 Ų136.178%0.77977%0.769SS**  trans-106168.9161.237.7-29.8000114.2
224P38.2Very low31.1Very low130 Ų130131.7 Ų131.784%0.84477%0.771SS**  trans-127.8176.5-164.743.1-29.3000117.4
225G29.1Very low31Very low73 Ų73133.2 Ų133.275%0.75378%0.784SS**  trans90.6173.2154.500000117.9
226V28.3Very low30.6Very low149 Ų149131.2 Ų131.290%0.90378%0.783SS**  cis-148.3162.2-7.7177.80000110
227V26.7Very low30.8Very low125 Ų125130.5 Ų130.576%0.75879%0.79SS**  trans-63157.6179.7173.60000116
228R27.8Very low31Very low209 Ų209133.6 Ų133.679%0.78979%0.792SS**  trans-148123161.5-118.5-166.7179.8-145.10.9114.4R39R39-R228 PolarHBondContact NE-O 2.84Å; R39-R228 VanDerWaalsContact NH2-C 3.3Å
229L26.9Very low32.1Very low133 Ų133127.6 Ų127.670%0.69678%0.784SS**  trans-139174.4168.6-88172.9000111.3R39R39-L229 VanDerWaalsContact CZ-C 3.45Å; R39-L229 PolarHBondContact NH2-O 3.07Å
230P44.1Very low32.3Very low84 Ų84124.9 Ų124.955%0.54578%0.778SS.*  cis-114.8-137.7-15.937.1-17.2000110.9R39R39-P230 PolarHBondContact NH1-O 2.77Å
231P36.2Very low32.4Very low111 Ų111124.5 Ų124.572%0.72178%0.776SS**  cis-139.4-143.142.749.6-26.4000113.7
232P41.1Very low32.5Very low119 Ų119121.9 Ų121.977%0.77377%0.77SS**  trans-130.5-131.6-13431.1-0.9000116.6
233P44.2Very low32.4Very low128 Ų128124 Ų12483%0.83178%0.78SS**  -124.1-178-94.340.2-23.5000117.3
234G27.8Very low32.4Very low81 Ų81121.1 Ų121.184%0.83577%0.773SS**  trans177.2167.1170.600000117.5
235S30.4Very low31.9Very low134 Ų134121.8 Ų121.894%0.93778%0.775SS**  trans-150.9-180-169.465.40000113.3
236G27.3Very low31.9Very low70 Ų70125.8 Ų125.872%0.72278%0.777SS**  cis170.1-170.3-1.900000114.6
237A29.4Very low31.9Very low108 Ų108130.5 Ų130.589%0.89378%0.779SS**  trans74.9176.7162.500000122.8
238K30.9Very low31.9Very low197 Ų197128 Ų12886%0.85778%0.778SS**  trans-167.3-176-174.3-115.5-159.9-179.7-1560110.2
239P48.2Very low32.7Very low107 Ų107123.8 Ų123.870%0.69578%0.778SS**  cis-144.9-119.830.441.7-16.1000116.8
240L28.1Very low32.7Very low146 Ų146123.4 Ų123.476%0.76478%0.781SS**  trans67.9154.5-179.4-95.361.7000117.8
241D28.6Very low32Very low136 Ų136128.6 Ų128.673%0.72780%0.795SS**  cis-144.8-149.68.4-145.7-33.2000114.7
242S27.2Very low31.5Very low89 Ų89129.5 Ų129.562%0.62280%0.799SS**  trans-138.6-177.6-147.3-45.60000117.9
243T31.2Very low31Very low154 Ų154127.9 Ų127.995%0.94580%0.795SS**  trans65.1151.8171.741.80000119.2
244G27.7Very low31.1Very low60 Ų60127.2 Ų127.262%0.61979%0.791SS**  cis170.2149.5-12.200000115.9
245T28.1Very low31.1Very low145 Ų145127.9 Ų127.989%0.8978%0.783SS**  trans65.3177.8168.123.60000117.4
246I30Very low31Very low156 Ų156130 Ų13080%0.878%0.778SS**  cis-124.1-113.113.5-48.2161.1000113.8
247R29Very low30.8Very low248 Ų248132.2 Ų132.294%0.93678%0.777SS**  trans-160.1155.7-163.9-73.9-174.5173.8171.9-1.5116.1
248G24.9Very low30.7Very low72 Ų72134.4 Ų134.474%0.74277%0.772SS**  trans-159146.9153.600000110.3
249P45.1Very low30.4Very low121 Ų121134.3 Ų134.379%0.78677%0.766SS**  trans-129.4-177.4-150.637.1-18.3000118.5
250V28.2Very low29.3Very low126 Ų126137.9 Ų137.976%0.76477%0.766SS**  trans79.4109.2170.5-162.10000113.4
251K28.5Very low29.3Very low192 Ų192138.9 Ų138.984%0.83577%0.767SS**  66.4145.264.2-64.6-170.7175.3-1760112.8
252T26.1Very low29.2Very low131 Ų131136.1 Ų136.180%0.80476%0.763SS**  cis-150.1160.417-25.40000111.2
253A30.3Very low29.2Very low84 Ų84137.3 Ų137.369%0.69477%0.771SS**  trans-107.5-179.6161.800000109.1
254P45.4Very low29Very low114 Ų114134.9 Ų134.974%0.7476%0.76SS**  -156.4-171.863.940.8-17.7000117.7
255S27.7Very low29Very low95 Ų95138 Ų13866%0.66477%0.767SS**  trans95.5118.1142.1-68.30000123.4
256Q28.1Very low29.8Very low179 Ų179136.4 Ų136.484%0.83676%0.759SS**  trans75.9156.7133.7-69.2-174.5-600121.6
257V24.9Very low29.9Very low116 Ų116135.2 Ų135.270%0.70376%0.759SS**  cis-174.9150-43119.30000110.9
258I25.9Very low29.8Very low155 Ų155126 Ų12680%0.79574%0.741SS**  trans70.6151.3165.6-85.3166.3000115.1
259R24.6Very low30.1Very low194 Ų194128.9 Ų128.973%0.73275%0.745SS**  cis-151.8132.625.5-156.6155.8178.8174.7-1.1115.9
260R26.1Very low29.3Very low183 Ų183129 Ų12969%0.69174%0.744SS**  trans42.1126.4137.8-60.9175.8179-142.13123
261Q28.5Very low29.4Very low166 Ų166130.2 Ų130.278%0.77675%0.751SS**  100159.488.6-74.2178-51.700113
262A25.2Very low29.3Very low78 Ų78124.2 Ų124.265%0.64574%0.744SS**  cis-143.5146.616.200000113.3
263S28.3Very low29.4Very low115 Ų115123.9 Ų123.980%0.80475%0.747SS**  79.8134.5107.768.30000116.3
264S26.5Very low30.1Very low102 Ų102126.1 Ų126.171%0.71375%0.754SS**  cis-158.3165.99.159.30000109.7
265V27.3Very low29.2Very low126 Ų126125.4 Ų125.476%0.76476%0.758SS**  cis78.2139.219.8-177.50000114
266P46.1Very low29.3Very low111 Ų111126.5 Ų126.572%0.72177%0.766SS**  cis-91.3-148.8-7.532.2-17.6000110.7
267T31.3Very low29.9Very low131 Ų131123.6 Ų123.680%0.80476%0.763SS**  cis-156.3167.53.5-13.40000106.9
268G27.1Very low30.3Very low54 Ų54124.1 Ų124.156%0.55777%0.768SS**  cis-162.3134.4-900000108.6
269T30.8Very low30.4Very low134 Ų134120 Ų12082%0.82276%0.764SS**  66.4129.68858.90000113.8
270T28.1Very low31.4Very low123 Ų123116.8 Ų116.876%0.75577%0.768SS**  cis-148.3143.628.648.20000116.5
271V30.6Very low31.6Very low151 Ų151116.2 Ų116.292%0.91578%0.779SS**  trans46.7130.4133.8-172.60000122.1
272G26.7Very low31.7Very low67 Ų67111.2 Ų111.269%0.69177%0.772SS**  trans173.1139.6158.200000113.9
273S28.2Very low31.9Very low124 Ų124117.7 Ų117.787%0.86779%0.785SS**  trans-145.8171.2-178.2-72.20000110.8
274P44.8Very low32Very low130 Ų130119.2 Ų119.284%0.84479%0.79SS**  trans-96.4161.7-133.137.5-39000116.8
275A27.6Very low32.3Very low100 Ų100118 Ų11883%0.82679%0.793SS**  trans-137.5161.6169.300000111.4
276S29.7Very low32.7Very low118 Ų118123.9 Ų123.983%0.82580%0.802SS**  trans-97.9-169.9-172.7-40.50000112.4
277P40.1Very low32.4Very low118 Ų118125.2 Ų125.277%0.76681%0.808SS**  trans-93.3157.2-130.239.4-39.2000116.2
278P32.2Very low32.8Very low127 Ų127122.5 Ų122.583%0.82580%0.799SS**  trans-84.9154.5158.935.3-32.8000112.5
279G29.7Very low33.7Very low68 Ų68125.9 Ų125.970%0.70180%0.804SS**  trans-77.7-176.4174.500000114.8
280P44.8Very low34.2Very low127 Ų127124.2 Ų124.283%0.82580%0.803SS**  trans-86.9119.9-165.632.5-34.4000114.2
281N29.7Very low34.8Very low171 Ų171124.3 Ų124.391%0.91480%0.804SS**  trans-162153.2137.8-116.9-39.4000115.1
282G30.5Very low35.4Very low61 Ų61120.7 Ų120.763%0.62978%0.779SS**  trans-62.1145.9-156.900000121
283K29.3Very low36.6Very low213 Ų213121.6 Ų121.693%0.92677%0.768SS**  -176.8133.7120.5-95.1155.1-172.7176.80110.1
284T32.1Very low37.1Very low147 Ų147126.1 Ų126.190%0.90277%0.766SS**  trans-93.3112.1-175.4360000112.7
285G31.1Very low37Very low76 Ų76123.2 Ų123.278%0.78475%0.749SS**PPolyproline II helixtrans-76.1135.2171.400000112.5
286R36.1Very low37.6Very low250 Ų250121.8 Ų121.894%0.94373%0.727SS**PPolyproline II helixtrans-87.5120.3172.6-73.2-179.5173.5173.6-2.1110.5
287V40.8Very low38.1Very low139 Ų139119.6 Ų119.684%0.84271%0.706SS**PPolyproline II helixtrans-77134.6165.4-179.70000109
288A39.3Very low38.2Very low74 Ų74119.9 Ų119.961%0.61270%0.697SS**PPolyproline II helixtrans-71.6128.5-179.100000111.8A290A288-A290 PolarHBondContact O-N 3.4Å
289L46.2Very low38.8Very low126 Ų126122.7 Ų122.766%0.6669%0.691SS**G310 helixtrans-74.3-6.1-174.1-156.371.7000114.2T291 L292L289-T291 VanDerWaalsContact C-N 3.33Å; L289-T291 PolarHBondContact O-N 3.07Å; L289-L292 HydrophobicContact CD1-CD1 4.37Å
290A40.7Very low39.3Very low98 Ų98123.4 Ų123.481%0.8168%0.678SS**G310 helixtrans-75.1-10.7-164.800000115.8A288A288-A290 PolarHBondContact O-N 3.4Å
291T41.9Very low39.2Very low126 Ų126119.9 Ų119.977%0.77366%0.66SS**G310 helixtrans-109.44.7-170.450.70000114.7L289L289-T291 VanDerWaalsContact C-N 3.33Å; L289-T291 PolarHBondContact O-N 3.07Å
292L42.7Very low40.1Very low75 Ų75115.6 Ų115.639%0.39364%0.636SS.*  trans-94.4140.8-175.9-67.2173.7000112.7L289 L297 L300L289-L292 HydrophobicContact CD1-CD1 4.37Å; L292-L297 HydrophobicContact CB-CD1 3.54Å; L292-L297 HydrophobicContact CB-CG 4.49Å; L292-L297 WeakPolarHBondContact O-CD1 3.36Å; L292-L300 HydrophobicContact CD1-CD1 3.94Å
293N50.9Low40.6Very low85 Ų85115.1 Ų115.146%0.45563%0.626SS.*  trans-75.8160.2177.982.519.9000112.8S295 N296 L297N293-S295 VanDerWaalsContact C-N 3.35Å; N293-S295 PolarHBondContact O-N 3.46Å; N293-S295 PolarHBondContact OD1-N 3.31Å; N293-S295 PolarHBondContact OD1-OG 3.12Å; N293-S295 VanDerWaalsContact OD1-OG 3.07Å; N293-N296 PolarHBondContact O-N 2.92Å; N293-N296 VanDerWaalsContact OD1-CB 3.27Å; N293-N296 WeakPolarHBondContact OD1-CB 3.36Å; N293-N296 PolarHBondContact OD1-N 3.4Å; N293-N296 PolarHBondContact OD1-ND2 2.91Å; N293-L297 WeakPolarHBondContact O-CD1 3.46Å; N293-L297 PolarHBondContact O-N 2.81Å
294R39.9Very low41.3Very low220 Ų220110.8 Ų110.883%0.8361%0.61SS**Hα-helixtrans-58.5-39-173-168.6177.9-174.8178.73.3114.1Q298R294-Q298 WeakPolarHBondContact O-CB 3.37Å; R294-Q298 PolarHBondContact O-N 2.73Å
295S41.2Very low41.9Very low69 Ų69105.5 Ų105.548%0.48358%0.579SS.*Hα-helixtrans-75.2-31.1-179.844.90000112.5N293 R299N293-S295 VanDerWaalsContact C-N 3.35Å; N293-S295 PolarHBondContact O-N 3.46Å; N293-S295 PolarHBondContact OD1-N 3.31Å; N293-S295 PolarHBondContact OD1-OG 3.12Å; N293-S295 VanDerWaalsContact OD1-OG 3.07Å; S295-R299 WeakPolarHBondContact O-CB 3.49Å; S295-R299 PolarHBondContact O-N 2.93Å
296N41.5Very low42.6Very low70 Ų70110.7 Ų110.737%0.37458%0.575SS.*Hα-helixtrans-72.7-42.5172.6-69.8-10.4000111.4N293 Q298 R299 L300N293-N296 PolarHBondContact O-N 2.92Å; N293-N296 VanDerWaalsContact OD1-CB 3.27Å; N293-N296 WeakPolarHBondContact OD1-CB 3.36Å; N293-N296 PolarHBondContact OD1-N 3.4Å; N293-N296 PolarHBondContact OD1-ND2 2.91Å; N296-Q298 VanDerWaalsContact C-N 3.32Å; N296-Q298 PolarHBondContact O-N 2.94Å; N296-R299 PolarHBondContact O-N 3.4Å; N296-L300 WeakPolarHBondContact O-CB 3.37Å; N296-L300 WeakPolarHBondContact O-CG 3.32Å; N296-L300 PolarHBondContact O-N 3.35Å
297L40.2Very low42.8Very low72 Ų72103.3 Ų103.338%0.37756%0.557SS.*Hα-helixtrans-55.5-46.6169.1-95.9103.2000111.5L292 N293 R299 L300 A301L292-L297 HydrophobicContact CB-CD1 3.54Å; L292-L297 HydrophobicContact CB-CG 4.49Å; L292-L297 WeakPolarHBondContact O-CD1 3.36Å; N293-L297 WeakPolarHBondContact O-CD1 3.46Å; N293-L297 PolarHBondContact O-N 2.81Å; L297-R299 VanDerWaalsContact C-N 3.34Å; L297-R299 PolarHBondContact O-N 2.66Å; L297-L300 PolarHBondContact O-N 2.94Å; L297-A301 WeakPolarHBondContact O-CB 3.23Å; L297-A301 PolarHBondContact O-N 2.9Å
298Q41.8Very low42.9Very low124 Ų12499.3 Ų99.358%0.57953%0.53SS*.Hα-helixtrans-65.6-37.1-179.1-170.2170.9-4.300112.1R294 N296 I302R294-Q298 WeakPolarHBondContact O-CB 3.37Å; R294-Q298 PolarHBondContact O-N 2.73Å; N296-Q298 VanDerWaalsContact C-N 3.32Å; N296-Q298 PolarHBondContact O-N 2.94Å; Q298-I302 HydrophobicContact CG-CD1 4.19Å; Q298-I302 WeakPolarHBondContact O-CD1 3.41Å; Q298-I302 VanDerWaalsContact O-CG1 3.25Å; Q298-I302 WeakPolarHBondContact O-CG1 3.43Å; Q298-I302 PolarHBondContact O-N 2.95Å
299R44.2Very low43.3Very low186 Ų186100.2 Ų100.270%0.70252%0.524SS*.Hα-helixtrans-68.1-41.1175.1-160-177.2-57.7-153.13.3112S295 N296 L297 I302 A303S295-R299 WeakPolarHBondContact O-CB 3.49Å; S295-R299 PolarHBondContact O-N 2.93Å; N296-R299 PolarHBondContact O-N 3.4Å; L297-R299 VanDerWaalsContact C-N 3.34Å; L297-R299 PolarHBondContact O-N 2.66Å; R299-I302 PolarHBondContact O-N 3.47Å; R299-A303 PolarHBondContact O-N 2.75Å
300L40.4Very low43.1Very low82 Ų8298.5 Ų98.543%0.42953%0.528SS..Hα-helixtrans-63.1-44.6173.8-77.3163.2000111.7L292 N296 L297 I302 A303 Q304L292-L300 HydrophobicContact CD1-CD1 3.94Å; N296-L300 WeakPolarHBondContact O-CB 3.37Å; N296-L300 WeakPolarHBondContact O-CG 3.32Å; N296-L300 PolarHBondContact O-N 3.35Å; L297-L300 PolarHBondContact O-N 2.94Å; L300-I302 VanDerWaalsContact C-N 3.33Å; L300-I302 PolarHBondContact O-N 3.32Å; L300-A303 PolarHBondContact O-N 2.84Å; L300-Q304 WeakPolarHBondContact O-CB 3.43Å; L300-Q304 WeakPolarHBondContact O-CG 3.38Å; L300-Q304 PolarHBondContact O-N 2.9Å
301A42.6Very low43.1Very low53 Ų5397.7 Ų97.744%0.43852%0.517SS..Hα-helixtrans-63.7-35.9176.900000112.6L297 S305L297-A301 WeakPolarHBondContact O-CB 3.23Å; L297-A301 PolarHBondContact O-N 2.9Å; A301-S305 VanDerWaalsContact O-CB 3.3Å; A301-S305 WeakPolarHBondContact O-CB 3.48Å; A301-S305 PolarHBondContact O-N 3.48Å; A301-S305 PolarHBondContact O-OG 3.11Å
302I49.3Very low43Very low81 Ų8194.9 Ų94.942%0.41551%0.513SS..Hα-helixtrans-70-37.6173.7-69.3165.2000111.3Q298 R299 L300 S305 R306Q298-I302 HydrophobicContact CG-CD1 4.19Å; Q298-I302 WeakPolarHBondContact O-CD1 3.41Å; Q298-I302 VanDerWaalsContact O-CG1 3.25Å; Q298-I302 WeakPolarHBondContact O-CG1 3.43Å; Q298-I302 PolarHBondContact O-N 2.95Å; R299-I302 PolarHBondContact O-N 3.47Å; L300-I302 VanDerWaalsContact C-N 3.33Å; L300-I302 PolarHBondContact O-N 3.32Å; I302-S305 WeakPolarHBondContact CA-OG 3.42Å; I302-S305 PolarHBondContact O-OG 2.77Å; I302-R306 WeakPolarHBondContact O-CB 3.47Å; I302-R306 VanDerWaalsContact O-CG 3.27Å; I302-R306 WeakPolarHBondContact O-CG 3.33Å; I302-R306 PolarHBondContact O-N 3.31Å
303A40.3Very low43Very low52 Ų5292.3 Ų92.343%0.4350%0.5SS..Hα-helixtrans-66.6-48.5174.100000111.7R299 L300 R306 V307R299-A303 PolarHBondContact O-N 2.75Å; L300-A303 PolarHBondContact O-N 2.84Å; A303-R306 PolarHBondContact O-N 2.83Å; A303-V307 WeakPolarHBondContact O-CG2 3.47Å; A303-V307 PolarHBondContact O-N 2.59Å
304Q44.3Very low42.5Very low122 Ų12291.8 Ų91.857%0.5750%0.501SS*.Hα-helixtrans-64.2-43.4179.4-73.6176.4-32.100112.4L300 R306 V307 L308L300-Q304 WeakPolarHBondContact O-CB 3.43Å; L300-Q304 WeakPolarHBondContact O-CG 3.38Å; L300-Q304 PolarHBondContact O-N 2.9Å; Q304-R306 VanDerWaalsContact C-N 3.34Å; Q304-R306 PolarHBondContact O-N 2.83Å; Q304-V307 PolarHBondContact O-N 3.24Å; Q304-L308 WeakPolarHBondContact O-CB 3.39Å; Q304-L308 VanDerWaalsContact O-CG 3.29Å; Q304-L308 WeakPolarHBondContact O-CG 3.22Å; Q304-L308 PolarHBondContact O-N 3.39Å
305S43.9Very low42.7Very low36 Ų3684.4 Ų84.425%0.25248%0.48SS..Hα-helixtrans-64-36.8175.752.70000112.5A301 I302 L308 I309A301-S305 VanDerWaalsContact O-CB 3.3Å; A301-S305 WeakPolarHBondContact O-CB 3.48Å; A301-S305 PolarHBondContact O-N 3.48Å; A301-S305 PolarHBondContact O-OG 3.11Å; I302-S305 WeakPolarHBondContact CA-OG 3.42Å; I302-S305 PolarHBondContact O-OG 2.77Å; S305-L308 PolarHBondContact O-N 3.12Å; S305-I309 WeakPolarHBondContact O-CB 3.18Å; S305-I309 WeakPolarHBondContact O-CD1 3.38Å; S305-I309 WeakPolarHBondContact O-CG1 3.49Å; S305-I309 PolarHBondContact O-N 3.36Å
306R46.2Very low42.8Very low185 Ų18583.2 Ų83.270%0.69847%0.47SS*.Hα-helixtrans-63.1-42.2171.6-75.5174.1175.9-165.3-2.5112.5I302 A303 Q304 A310I302-R306 WeakPolarHBondContact O-CB 3.47Å; I302-R306 VanDerWaalsContact O-CG 3.27Å; I302-R306 WeakPolarHBondContact O-CG 3.33Å; I302-R306 PolarHBondContact O-N 3.31Å; A303-R306 PolarHBondContact O-N 2.83Å; Q304-R306 VanDerWaalsContact C-N 3.34Å; Q304-R306 PolarHBondContact O-N 2.83Å; R306-A310 VanDerWaalsContact O-CB 3.29Å; R306-A310 WeakPolarHBondContact O-CB 3.49Å; R306-A310 PolarHBondContact O-N 2.97Å
307V41.5Very low42.9Very low95 Ų9584.2 Ų84.258%0.57648%0.481SS*.Hα-helixtrans-64.5-43.5175.71710000111.4A303 Q304 A310 S311A303-V307 WeakPolarHBondContact O-CG2 3.47Å; A303-V307 PolarHBondContact O-N 2.59Å; Q304-V307 PolarHBondContact O-N 3.24Å; V307-A310 PolarHBondContact O-N 3.04Å; V307-S311 WeakPolarHBondContact O-CB 3.48Å; V307-S311 PolarHBondContact O-N 3.28Å; V307-S311 PolarHBondContact O-OG 2.59Å
308L42.2Very low43.3Very low54 Ų5481.6 Ų81.628%0.28347%0.468SS..Hα-helixtrans-67.9-42.2179.6-68.9165.5000112.1Q304 S305 S311 G312 V313 P345 C347Q304-L308 WeakPolarHBondContact O-CB 3.39Å; Q304-L308 VanDerWaalsContact O-CG 3.29Å; Q304-L308 WeakPolarHBondContact O-CG 3.22Å; Q304-L308 PolarHBondContact O-N 3.39Å; S305-L308 PolarHBondContact O-N 3.12Å; L308-S311 CarbonylContact O-C 3.53Å; L308-S311 WeakPolarHBondContact O-CA 3.5Å; L308-S311 WeakPolarHBondContact O-CB 3.48Å; L308-S311 PolarHBondContact O-N 3.03Å; L308-G312 PolarHBondContact O-N 2.93Å; L308-V313 HydrophobicContact CB-CB 4.19Å; L308-V313 HydrophobicContact CB-CG2 4.16Å; L308-V313 HydrophobicContact CD2-CG2 3.96Å; L308-V313 VanDerWaalsContact O-CB 3.25Å; L308-V313 WeakPolarHBondContact O-CB 3.49Å; L308-V313 VanDerWaalsContact O-CG2 3.26Å; L308-V313 WeakPolarHBondContact O-CG2 3.48Å; L308-V313 PolarHBondContact O-N 2.68Å; L308-V313 VanDerWaalsContact O-N 3.17Å; L308-P345 HydrophobicContact CD2-CB 4.12Å; L308-P345 HydrophobicContact CD2-CG 4.49Å; L308-C347 VanDerWaalsContact CD1-SG 3.51Å
309I47.8Very low43.2Very low94 Ų9484.2 Ų84.248%0.48248%0.477SS..Hα-helixtrans-62.3-43.5173.7-69.4165.2000110.7S305 S311 G312 T315S305-I309 WeakPolarHBondContact O-CB 3.18Å; S305-I309 WeakPolarHBondContact O-CD1 3.38Å; S305-I309 WeakPolarHBondContact O-CG1 3.49Å; S305-I309 PolarHBondContact O-N 3.36Å; I309-S311 PolarHBondContact O-N 3.06Å; I309-G312 PolarHBondContact O-N 2.72Å; I309-T315 HydrophobicContact CD1-CG2 4.4Å; I309-T315 HydrophobicContact CG1-CG2 3.89Å
310A42.2Very low43Very low90 Ų9080.4 Ų80.474%0.74447%0.471SS*.Hα-helixtrans-64.6-19.8173.300000113.7R306 V307R306-A310 VanDerWaalsContact O-CB 3.29Å; R306-A310 WeakPolarHBondContact O-CB 3.49Å; R306-A310 PolarHBondContact O-N 2.97Å; V307-A310 PolarHBondContact O-N 3.04Å
311S39.2Very low43.2Very low81 Ų8181 Ų8157%0.56647%0.474SS*.THydrogen-bonded Turntrans-92.312.6176.7-52.40000113.5V307 L308 I309 V313V307-S311 WeakPolarHBondContact O-CB 3.48Å; V307-S311 PolarHBondContact O-N 3.28Å; V307-S311 PolarHBondContact O-OG 2.59Å; L308-S311 CarbonylContact O-C 3.53Å; L308-S311 WeakPolarHBondContact O-CA 3.5Å; L308-S311 WeakPolarHBondContact O-CB 3.48Å; L308-S311 PolarHBondContact O-N 3.03Å; I309-S311 PolarHBondContact O-N 3.06Å; S311-V313 VanDerWaalsContact C-N 3.3Å; S311-V313 PolarHBondContact O-N 2.96Å
312G41Very low43.3Very low67 Ų6784.9 Ų84.969%0.69149%0.487SS*.THydrogen-bonded Turntrans71.817.9177.900000115L308 I309L308-G312 PolarHBondContact O-N 2.93Å; I309-G312 PolarHBondContact O-N 2.72Å
313V43.3Very low42.8Very low20 Ų2083.8 Ų83.812%0.12150%0.496CS..PPolyproline II helixtrans-73.5129.8-175176.50000111.6L308 S311 T315 P345L308-V313 HydrophobicContact CB-CB 4.19Å; L308-V313 HydrophobicContact CB-CG2 4.16Å; L308-V313 HydrophobicContact CD2-CG2 3.96Å; L308-V313 VanDerWaalsContact O-CB 3.25Å; L308-V313 WeakPolarHBondContact O-CB 3.49Å; L308-V313 VanDerWaalsContact O-CG2 3.26Å; L308-V313 WeakPolarHBondContact O-CG2 3.48Å; L308-V313 PolarHBondContact O-N 2.68Å; L308-V313 VanDerWaalsContact O-N 3.17Å; S311-V313 VanDerWaalsContact C-N 3.3Å; S311-V313 PolarHBondContact O-N 2.96Å; V313-T315 PolarHBondContact O-N 2.93Å; V313-P345 HydrophobicContact CB-CG 4.48Å; V313-P345 HydrophobicContact CG1-CB 4Å; V313-P345 HydrophobicContact CG1-CG 3.85Å; V313-P345 WeakPolarHBondContact CG1-O 3.49Å; V313-P345 HydrophobicContact CG2-CB 4.47Å; V313-P345 HydrophobicContact CG2-CG 3.75Å
314P40.2Very low42.8Very low75 Ų7587.9 Ų87.949%0.48752%0.521SS..PPolyproline II helixtrans-58.3125.6178.5-26.135.1000113.2
315T44Very low42.8Very low64 Ų6485 Ų8539%0.39352%0.515SS..EExtended strand (participates in β ladder)trans-98.2124.6174.669.10000111.1I309 V313 C347 T349I309-T315 HydrophobicContact CD1-CG2 4.4Å; I309-T315 HydrophobicContact CG1-CG2 3.89Å; V313-T315 PolarHBondContact O-N 2.93Å; T315-C347 CarbonylContact C-O 3.48Å; T315-C347 WeakPolarHBondContact CA-O 3.42Å; T315-C347 WeakPolarHBondContact CB-O 3.15Å; T315-C347 HydrophobicContact CG2-CB 3.96Å; T315-T349 HydrophobicContact CG2-CG2 3.88Å
316V42.5Very low42.9Very low45 Ų4588 Ų8827%0.27353%0.533SS..EExtended strand (participates in β ladder)trans-99.9120-179.3177.90000110V318 V346 C347 L348 T349V316-V318 PolarHBondContact O-N 3.25Å; V316-V346 HydrophobicContact CB-CG1 4.31Å; V316-V346 HydrophobicContact CG2-CG1 3.92Å; V316-C347 PolarHBondContact N-O 3.23Å; V316-L348 HydrophobicContact CB-CD2 3.96Å; V316-L348 HydrophobicContact CG1-CD2 4.31Å; V316-T349 PolarHBondContact O-N 3.21Å; V316-T349 VanDerWaalsContact O-N 3.15Å
317P44Very low43Very low91 Ų9183.6 Ų83.659%0.59153%0.527SS*.EExtended strand (participates in β ladder)trans-72.1115.1-177.4-21.534.4000114T349P317-T349 CarbonylContact C-O 3.49Å; P317-T349 WeakPolarHBondContact CA-O 3.37Å
318V47.8Very low43.1Very low17 Ų1783.9 Ų83.910%0.10353%0.525CS..  trans-85.4115.1174-174.50000110.6V316 N320 L321 A332 L348 T349V316-V318 PolarHBondContact O-N 3.25Å; V318-N320 PolarHBondContact O-N 2.71Å; V318-L321 HydrophobicContact CG1-CD1 4.43Å; V318-L321 HydrophobicContact CG1-CD2 4Å; V318-L321 HydrophobicContact CG1-CG 4.13Å; V318-A332 HydrophobicContact CG1-CB 4.11Å; V318-A332 HydrophobicContact CG2-CB 4.03Å; V318-L348 HydrophobicContact CG2-CB 3.71Å; V318-L348 HydrophobicContact CG2-CD1 4.1Å; V318-L348 HydrophobicContact CG2-CD2 3.92Å; V318-L348 HydrophobicContact CG2-CG 4.11Å; V318-T349 PolarHBondContact N-O 2.9Å
319K41.4Very low43.6Very low178 Ų17884.1 Ų84.177%0.77453%0.53SS*.  trans-80111.9-176-138.2170.2-173.6174.90111.2
320N39.2Very low43.7Very low106 Ų10682.1 Ų82.157%0.56753%0.528SS*.  trans33.287.6168.3-77.2-27000119.3V318 N322 R350V318-N320 PolarHBondContact O-N 2.71Å; N320-N322 PolarHBondContact O-N 2.89Å; N320-R350 PolarHBondContact OD1-NE 3.35Å; N320-R350 PolarHBondContact OD1-NH2 3.36Å
321L43.6Very low44.1Very low96 Ų9682.8 Ų82.850%0.50352%0.518SS..THydrogen-bonded Turntrans-71.650.6166.5-56174.8000113.4V318 P329V318-L321 HydrophobicContact CG1-CD1 4.43Å; V318-L321 HydrophobicContact CG1-CD2 4Å; V318-L321 HydrophobicContact CG1-CG 4.13Å; L321-P329 HydrophobicContact CD2-CB 4.03Å; L321-P329 HydrophobicContact CD2-CG 3.72Å
322N45.3Very low44.7Very low133 Ų13379.8 Ų79.871%0.71150%0.498SS*.THydrogen-bonded Turntrans-129.72-178.7-82.487.5000114.1N320 R350N320-N322 PolarHBondContact O-N 2.89Å; N322-R350 PolarHBondContact OD1-NH1 2.98Å; N322-R350 PolarHBondContact OD1-NH2 2.87Å
323G38.4Very low45.4Very low58 Ų5878 Ų7860%0.59848%0.48SS*.SBendtrans-106.7148169.600000110.9S325G323-S325 PolarHBondContact O-N 3.23Å
324S40.2Very low46Very low138 Ų13881.4 Ų81.497%0.96550%0.496SS*.SBendtrans-74.327.9-175.646.40000115.1
325S44.9Very low46.7Very low62 Ų6280.6 Ų80.643%0.43449%0.49SS..  trans-109.6119.7179.8179.90000111.4G323 V327 P329G323-S325 PolarHBondContact O-N 3.23Å; S325-V327 PolarHBondContact O-N 3.32Å; S325-P329 WeakPolarHBondContact O-CD 3.36Å
326P46.1Very low47.2Very low98 Ų9878 Ų7864%0.63648%0.476SS*.THydrogen-bonded Turntrans-73.8-9.6-17630.2-35.7000114.1P329 A330P326-P329 WeakPolarHBondContact O-CD 2.99Å; P326-A330 VanDerWaalsContact O-CB 3.29Å; P326-A330 WeakPolarHBondContact O-CB 3.46Å; P326-A330 PolarHBondContact O-N 2.91Å
327V48.9Very low47.8Very low94 Ų9481.4 Ų81.457%0.5749%0.492SS*.Hα-helixtrans-67.1-44.3-171.4-171.40000112.7S325 A330 L331S325-V327 PolarHBondContact O-N 3.32Å; V327-A330 PolarHBondContact O-N 3.38Å; V327-L331 WeakPolarHBondContact O-CB 3.44Å; V327-L331 PolarHBondContact O-N 2.98Å
328N43.8Very low48.3Very low100 Ų10082.6 Ų82.654%0.53549%0.492SS..Hα-helixtrans-69.1-43.7179.3-70.4-41.6000113.5A330 A332N328-A330 VanDerWaalsContact C-N 3.34Å; N328-A332 WeakPolarHBondContact O-CB 3.44Å; N328-A332 PolarHBondContact O-N 3.04Å; N328-A332 VanDerWaalsContact O-N 3.13Å
329P51.1Low48.5Very low60 Ų6084.9 Ų84.939%0.3950%0.503SS..Hα-helixtrans-56.2-45.7168.8-20.825.7000112.8L321 S325 P326 A332 G333L321-P329 HydrophobicContact CD2-CB 4.03Å; L321-P329 HydrophobicContact CD2-CG 3.72Å; S325-P329 WeakPolarHBondContact O-CD 3.36Å; P326-P329 WeakPolarHBondContact O-CD 2.99Å; P329-A332 PolarHBondContact O-N 2.9Å; P329-G333 PolarHBondContact O-N 3.4Å
330A49.4Very low49.1Very low52 Ų5279.7 Ų79.743%0.4349%0.489SS..Hα-helixtrans-63.1-46.6-179.400000111.9P326 V327 N328 A332 G333 I334P326-A330 VanDerWaalsContact O-CB 3.29Å; P326-A330 WeakPolarHBondContact O-CB 3.46Å; P326-A330 PolarHBondContact O-N 2.91Å; V327-A330 PolarHBondContact O-N 3.38Å; N328-A330 VanDerWaalsContact C-N 3.34Å; A330-A332 PolarHBondContact O-N 3.31Å; A330-G333 PolarHBondContact O-N 2.91Å; A330-I334 WeakPolarHBondContact O-CB 3.18Å; A330-I334 WeakPolarHBondContact O-CD1 3.43Å; A330-I334 VanDerWaalsContact O-CG1 3.26Å; A330-I334 WeakPolarHBondContact O-CG1 3.24Å; A330-I334 PolarHBondContact O-N 2.77Å
331L52.5Low49.7Very low104 Ų10478.9 Ų78.955%0.54550%0.497SS..Hα-helixtrans-62.6-43.7179.4-173.362.5000112V327 G333 I334 T335V327-L331 WeakPolarHBondContact O-CB 3.44Å; V327-L331 PolarHBondContact O-N 2.98Å; L331-G333 VanDerWaalsContact C-N 3.34Å; L331-G333 PolarHBondContact O-N 2.84Å; L331-I334 PolarHBondContact O-N 3.47Å; L331-T335 PolarHBondContact O-N 3.3Å; L331-T335 PolarHBondContact O-OG1 2.84Å; L331-T335 VanDerWaalsContact O-OG1 3.08Å
332A51.6Low50.1Low18 Ų1877.8 Ų77.815%0.14950%0.501CS..Hα-helixtrans-64-37.8175.100000112.6V318 N328 P329 A330 G336V318-A332 HydrophobicContact CG1-CB 4.11Å; V318-A332 HydrophobicContact CG2-CB 4.03Å; N328-A332 WeakPolarHBondContact O-CB 3.44Å; N328-A332 PolarHBondContact O-N 3.04Å; N328-A332 VanDerWaalsContact O-N 3.13Å; P329-A332 PolarHBondContact O-N 2.9Å; A330-A332 PolarHBondContact O-N 3.31Å; A332-G336 PolarHBondContact O-N 2.86Å
333G54.4Low49.8Very low29 Ų2974.5 Ų74.530%0.29950%0.499SS..Hα-helixtrans-62.4-47.3172.500000112.3P329 A330 L331 T335 G336 I337P329-G333 PolarHBondContact O-N 3.4Å; A330-G333 PolarHBondContact O-N 2.91Å; L331-G333 VanDerWaalsContact C-N 3.34Å; L331-G333 PolarHBondContact O-N 2.84Å; G333-T335 PolarHBondContact O-N 3.32Å; G333-G336 PolarHBondContact O-N 3.08Å; G333-I337 WeakPolarHBondContact O-CB 3.25Å; G333-I337 WeakPolarHBondContact O-CD1 3.3Å; G333-I337 VanDerWaalsContact O-CG1 3.24Å; G333-I337 WeakPolarHBondContact O-CG1 3.35Å; G333-I337 PolarHBondContact O-N 3.42Å
334I57.5Low50.1Low92 Ų9275.9 Ų75.947%0.47249%0.492SS..Hα-helixtrans-60.4-45.5176.9-69.7161.8000110.8A330 L331 G336 I337 L338A330-I334 WeakPolarHBondContact O-CB 3.18Å; A330-I334 WeakPolarHBondContact O-CD1 3.43Å; A330-I334 VanDerWaalsContact O-CG1 3.26Å; A330-I334 WeakPolarHBondContact O-CG1 3.24Å; A330-I334 PolarHBondContact O-N 2.77Å; L331-I334 PolarHBondContact O-N 3.47Å; I334-G336 VanDerWaalsContact C-N 3.35Å; I334-G336 PolarHBondContact O-N 2.83Å; I334-I337 PolarHBondContact O-N 3.21Å; I334-L338 HydrophobicContact CG2-CD1 3.75Å; I334-L338 HydrophobicContact CG2-CG 4.29Å; I334-L338 WeakPolarHBondContact O-CB 3.44Å; I334-L338 VanDerWaalsContact O-CG 3.29Å; I334-L338 WeakPolarHBondContact O-CG 3.34Å; I334-L338 PolarHBondContact O-N 2.7Å
335T54.2Low50.3Low57 Ų5772.3 Ų72.335%0.3547%0.466SS..Hα-helixtrans-60.5-42.9174.5-54.60000111.9L331 G333 M339L331-T335 PolarHBondContact O-N 3.3Å; L331-T335 PolarHBondContact O-OG1 2.84Å; L331-T335 VanDerWaalsContact O-OG1 3.08Å; G333-T335 PolarHBondContact O-N 3.32Å; T335-M339 WeakPolarHBondContact O-CB 3.49Å; T335-M339 WeakPolarHBondContact O-CG 3.42Å; T335-M339 PolarHBondContact O-N 3Å; T335-M339 VanDerWaalsContact O-N 3.14Å
336G54.3Low50.4Low10 Ų1070.7 Ų70.710%0.10345%0.453CS..Hα-helixtrans-62.7-41.8175.500000113.2A332 G333 I334 S340A332-G336 PolarHBondContact O-N 2.86Å; G333-G336 PolarHBondContact O-N 3.08Å; I334-G336 VanDerWaalsContact C-N 3.35Å; I334-G336 PolarHBondContact O-N 2.83Å; G336-S340 VanDerWaalsContact O-CB 3.31Å; G336-S340 WeakPolarHBondContact O-CB 3.4Å; G336-S340 PolarHBondContact O-N 3.08Å; G336-S340 PolarHBondContact O-OG 3.33Å
337I55.8Low50.4Low117 Ų11766.8 Ų66.860%0.643%0.428SS*.Hα-helixtrans-66.4-47.6178.5-70.6162.8000111G333 I334 M339 S340 A341G333-I337 WeakPolarHBondContact O-CB 3.25Å; G333-I337 WeakPolarHBondContact O-CD1 3.3Å; G333-I337 VanDerWaalsContact O-CG1 3.24Å; G333-I337 WeakPolarHBondContact O-CG1 3.35Å; G333-I337 PolarHBondContact O-N 3.42Å; I334-I337 PolarHBondContact O-N 3.21Å; I337-M339 PolarHBondContact O-N 3.07Å; I337-S340 PolarHBondContact O-N 3.11Å; I337-A341 WeakPolarHBondContact O-CB 3.24Å; I337-A341 PolarHBondContact O-N 3.18Å
338L53.7Low50.3Low116 Ų11666.2 Ų66.261%0.60742%0.422SS*.Hα-helixtrans-62.1-41.7-179.8-72169.8000112.1I334 A341 A342I334-L338 HydrophobicContact CG2-CD1 3.75Å; I334-L338 HydrophobicContact CG2-CG 4.29Å; I334-L338 WeakPolarHBondContact O-CB 3.44Å; I334-L338 VanDerWaalsContact O-CG 3.29Å; I334-L338 WeakPolarHBondContact O-CG 3.34Å; I334-L338 PolarHBondContact O-N 2.7Å; L338-A341 PolarHBondContact O-N 3.49Å; L338-A342 PolarHBondContact O-N 3.48Å
339M52.6Low50.2Low65 Ų6563.6 Ų63.632%0.3241%0.409SS..Hα-helixtrans-68.7-38.7175.6-66.2-72-72.500112T335 I337 A341 A342 L344 V346T335-M339 WeakPolarHBondContact O-CB 3.49Å; T335-M339 WeakPolarHBondContact O-CG 3.42Å; T335-M339 PolarHBondContact O-N 3Å; T335-M339 VanDerWaalsContact O-N 3.14Å; I337-M339 PolarHBondContact O-N 3.07Å; M339-A341 VanDerWaalsContact C-N 3.33Å; M339-A341 PolarHBondContact O-N 3.09Å; M339-A342 WeakPolarHBondContact O-CB 3.29Å; M339-A342 PolarHBondContact O-N 3.41Å; M339-A342 VanDerWaalsContact O-N 3.16Å; M339-L344 CarbonylContact C-O 3.33Å; M339-L344 HydrophobicContact CE-CD1 3.8Å; M339-L344 PolarHBondContact O-N 3.41Å; M339-V346 HydrophobicContact CB-CG2 3.4Å; M339-V346 VanDerWaalsContact CB-CG2 3.4Å; M339-V346 HydrophobicContact CG-CG2 4.13Å
340S53.6Low49.9Very low69 Ų6966.2 Ų66.248%0.48341%0.411SS..Hα-helixtrans-65-36174.6-58.30000112.3G336 I337 A342 G343 L344G336-S340 VanDerWaalsContact O-CB 3.31Å; G336-S340 WeakPolarHBondContact O-CB 3.4Å; G336-S340 PolarHBondContact O-N 3.08Å; G336-S340 PolarHBondContact O-OG 3.33Å; I337-S340 PolarHBondContact O-N 3.11Å; S340-A342 VanDerWaalsContact C-N 3.26Å; S340-A342 PolarHBondContact O-N 2.9Å; S340-G343 PolarHBondContact O-N 2.51Å; S340-L344 WeakPolarHBondContact CA-O 3.09Å
341A50.7Low49.6Very low89 Ų8967.1 Ų67.174%0.73641%0.413SS*.Hα-helixtrans-67.4-26.3174.700000112.6I337 L338 M339 G343I337-A341 WeakPolarHBondContact O-CB 3.24Å; I337-A341 PolarHBondContact O-N 3.18Å; L338-A341 PolarHBondContact O-N 3.49Å; M339-A341 VanDerWaalsContact C-N 3.33Å; M339-A341 PolarHBondContact O-N 3.09Å; A341-G343 PolarHBondContact O-N 2.92Å
342A52.4Low49.6Very low72 Ų7267.3 Ų67.360%0.59542%0.42SS*.THydrogen-bonded Turntrans-80.310.7169.700000113.6L338 M339 S340 L344L338-A342 PolarHBondContact O-N 3.48Å; M339-A342 WeakPolarHBondContact O-CB 3.29Å; M339-A342 PolarHBondContact O-N 3.41Å; M339-A342 VanDerWaalsContact O-N 3.16Å; S340-A342 VanDerWaalsContact C-N 3.26Å; S340-A342 PolarHBondContact O-N 2.9Å; A342-L344 PolarHBondContact O-N 3.38Å
343G40.5Very low50Low65 Ų6574.2 Ų74.267%0.6745%0.447SS*.THydrogen-bonded Turntrans76.12.6179.800000114.9S340 A341S340-G343 PolarHBondContact O-N 2.51Å; A341-G343 PolarHBondContact O-N 2.92Å
344L44.5Very low50.6Low86 Ų8676.7 Ų76.745%0.4545%0.453SS..  trans-89.6120.6178.6-62.7175.2000109.9M339 S340 A342M339-L344 CarbonylContact C-O 3.33Å; M339-L344 HydrophobicContact CE-CD1 3.8Å; M339-L344 PolarHBondContact O-N 3.41Å; S340-L344 WeakPolarHBondContact CA-O 3.09Å; A342-L344 PolarHBondContact O-N 3.38Å
345P44.7Very low51.6Low64 Ų6474.3 Ų74.342%0.41644%0.442SS..  trans-61.2146.9167.427.2-33.2000109.7L308 V313L308-P345 HydrophobicContact CD2-CB 4.12Å; L308-P345 HydrophobicContact CD2-CG 4.49Å; V313-P345 HydrophobicContact CB-CG 4.48Å; V313-P345 HydrophobicContact CG1-CB 4Å; V313-P345 HydrophobicContact CG1-CG 3.85Å; V313-P345 WeakPolarHBondContact CG1-O 3.49Å; V313-P345 HydrophobicContact CG2-CB 4.47Å; V313-P345 HydrophobicContact CG2-CG 3.75Å
346V46.6Very low52.6Low28 Ų2875 Ų7517%0.1744%0.444CS..  trans-134.7126.2176.5172.70000110.5V316 M339 L348V316-V346 HydrophobicContact CB-CG1 4.31Å; V316-V346 HydrophobicContact CG2-CG1 3.92Å; M339-V346 HydrophobicContact CB-CG2 3.4Å; M339-V346 VanDerWaalsContact CB-CG2 3.4Å; M339-V346 HydrophobicContact CG-CG2 4.13Å; V346-L348 HydrophobicContact CG1-CD2 4.09Å
347C46.3Very low53.9Low15 Ų1580 Ų8010%0.10146%0.464CS..EExtended strand (participates in β ladder)trans-95.6107.4169-90.20000110.2L308 T315 V316 T349L308-C347 VanDerWaalsContact CD1-SG 3.51Å; T315-C347 CarbonylContact C-O 3.48Å; T315-C347 WeakPolarHBondContact CA-O 3.42Å; T315-C347 WeakPolarHBondContact CB-O 3.15Å; T315-C347 HydrophobicContact CG2-CB 3.96Å; V316-C347 PolarHBondContact N-O 3.23Å; C347-T349 HydrophobicContact CB-CG2 4.41Å; C347-T349 PolarHBondContact O-N 2.62Å
348L46.3Very low55.3Low83 Ų8375.3 Ų75.344%0.43544%0.441SS..EExtended strand (participates in β ladder)trans-70.5106.1167.7-66.5-172.4000109.6V316 V318 V346V316-L348 HydrophobicContact CB-CD2 3.96Å; V316-L348 HydrophobicContact CG1-CD2 4.31Å; V318-L348 HydrophobicContact CG2-CB 3.71Å; V318-L348 HydrophobicContact CG2-CD1 4.1Å; V318-L348 HydrophobicContact CG2-CD2 3.92Å; V318-L348 HydrophobicContact CG2-CG 4.11Å; V346-L348 HydrophobicContact CG1-CD2 4.09Å
349T42.3Very low56.8Low45 Ų4572.9 Ų72.928%0.27643%0.433SS..EExtended strand (participates in β ladder)trans-107165.1178.359.40000110.5T315 V316 P317 V318 C347T315-T349 HydrophobicContact CG2-CG2 3.88Å; V316-T349 PolarHBondContact O-N 3.21Å; V316-T349 VanDerWaalsContact O-N 3.15Å; P317-T349 CarbonylContact C-O 3.49Å; P317-T349 WeakPolarHBondContact CA-O 3.37Å; V318-T349 PolarHBondContact N-O 2.9Å; C347-T349 HydrophobicContact CB-CG2 4.41Å; C347-T349 PolarHBondContact O-N 2.62Å
350R44.5Very low58.4Low114 Ų11476 Ų7643%0.4346%0.458SS..  trans-118.7132.2176.3-169.4168.9179.1171.1-4.3107.9N320 N322N320-R350 PolarHBondContact OD1-NE 3.35Å; N320-R350 PolarHBondContact OD1-NH2 3.36Å; N322-R350 PolarHBondContact OD1-NH1 2.98Å; N322-R350 PolarHBondContact OD1-NH2 2.87Å
351P43.4Very low59.9Low72 Ų7274.3 Ų74.347%0.46844%0.444SS..PPolyproline II helixtrans-59.4142.7-177.123.2-33.5000110.7K353P351-K353 PolarHBondContact O-N 3.23Å
352P51.2Low61.5Low108 Ų10872.3 Ų72.370%0.70143%0.425SS*.PPolyproline II helixtrans-54.4123.9179.4-26.635.2000111.3L586P352-L586 HydrophobicContact CB-CD1 4.48Å; P352-L586 HydrophobicContact CB-CD2 4.32Å
353K61.3Low63Low163 Ų16378.3 Ų78.371%0.70944%0.437SS*.PPolyproline II helixtrans-85.5132.5177.2-173.8-174174.4-172.90109P351 V355 S584P351-K353 PolarHBondContact O-N 3.23Å; K353-V355 HydrophobicContact CB-CG2 4.46Å; K353-V355 HydrophobicContact CD-CG2 4.35Å; K353-V355 HydrophobicContact CG-CG2 4.32Å; K353-V355 PolarHBondContact O-N 2.69Å; K353-S584 PolarHBondContact O-OG 2.93Å
354L65.8Low65Low80 Ų8080 Ų8042%0.41944%0.44SS..PPolyproline II helixtrans-65122.2166-174.273.7000110L356 E581 L586 T587L354-L356 HydrophobicContact CD1-CD2 4.07Å; L354-L356 HydrophobicContact CD2-CD1 4.18Å; L354-L356 HydrophobicContact CD2-CD2 4.12Å; L354-L356 HydrophobicContact CD2-CG 3.96Å; L354-L356 HydrophobicContact CG-CD2 4.12Å; L354-L356 HydrophobicContact CG-CG 4.02Å; L354-E581 HydrophobicContact CD1-CG 4.36Å; L354-E581 WeakPolarHBondContact CD1-OE1 3.43Å; L354-L586 HydrophobicContact CB-CD1 4.09Å; L354-L586 HydrophobicContact CD1-CB 3.9Å; L354-L586 HydrophobicContact CD1-CD1 4.2Å; L354-T587 HydrophobicContact CD1-CG2 4.19Å
355V78.5Confident67Low42 Ų4279.9 Ų79.926%0.25544%0.437SS..  trans-125.476.1179.9-176.70000109.2K353 H357 F582 G583 S584K353-V355 HydrophobicContact CB-CG2 4.46Å; K353-V355 HydrophobicContact CD-CG2 4.35Å; K353-V355 HydrophobicContact CG-CG2 4.32Å; K353-V355 PolarHBondContact O-N 2.69Å; V355-H357 VanDerWaalsContact C-N 3.28Å; V355-H357 VanDerWaalsContact CG1-O 3.23Å; V355-H357 WeakPolarHBondContact CG1-O 3.46Å; V355-H357 PolarHBondContact O-N 2.71Å; V355-F582 HydrophobicContact CG1-CD1 4.31Å; V355-F582 PolarHBondContact O-N 3.23Å; V355-G583 PolarHBondContact O-N 2.68Å; V355-S584 PolarHBondContact N-OG 2.86Å
356L75.3Confident69.1Low71 Ų7179.6 Ų79.637%0.37243%0.431SS..  trans-61.9-35177.6-63.1176.2000112.7L354 Y533 E581 F582L354-L356 HydrophobicContact CD1-CD2 4.07Å; L354-L356 HydrophobicContact CD2-CD1 4.18Å; L354-L356 HydrophobicContact CD2-CD2 4.12Å; L354-L356 HydrophobicContact CD2-CG 3.96Å; L354-L356 HydrophobicContact CG-CD2 4.12Å; L354-L356 HydrophobicContact CG-CG 4.02Å; L356-Y533 WeakPolarHBondContact O-CE2 3.35Å; L356-Y533 PolarHBondContact O-OH 3.01Å; L356-E581 HydrophobicContact CD2-CB 4.18Å; L356-E581 HydrophobicContact CD2-CG 4.11Å; L356-F582 PolarHBondContact O-N 2.9Å
357H82.6Confident71.2Confident116 Ų11684.2 Ų84.254%0.53745%0.449SS..SBendtrans-118.3148.2-174.6-57.3-56.4000111.7V355V355-H357 VanDerWaalsContact C-N 3.28Å; V355-H357 VanDerWaalsContact CG1-O 3.23Å; V355-H357 WeakPolarHBondContact CG1-O 3.46Å; V355-H357 PolarHBondContact O-N 2.71Å
358P84.2Confident73.3Confident18 Ų1887.7 Ų87.712%0.11747%0.473CS..PPolyproline II helixtrans-60.7164.9167.728.2-36.6000111.5I488 Y533 F582P358-I488 HydrophobicContact CB-CD1 3.67Å; P358-I488 HydrophobicContact CG-CD1 3.68Å; P358-Y533 WeakPolarHBondContact CD-OH 3.35Å; P358-Y533 HydrophobicContact CG-CE1 4.36Å; P358-F582 HydrophobicContact CB-CD1 4.04Å; P358-F582 HydrophobicContact CB-CD2 3.92Å; P358-F582 HydrophobicContact CB-CE1 4.07Å; P358-F582 HydrophobicContact CB-CE2 3.94Å; P358-F582 HydrophobicContact CB-CG 3.99Å; P358-F582 HydrophobicContact CB-CZ 4.04Å; P358-F582 HydrophobicContact CG-CD2 4.43Å
359P85.4Confident75.4Confident66 Ų6684.1 Ų84.143%0.42945%0.454SS..SBendtrans-50.8158.5163.2-22.631.9000112.3V361P359-V361 WeakPolarHBondContact O-CG2 3.29Å; P359-V361 PolarHBondContact O-N 3.34Å
360P85.9Confident77.5Confident131 Ų13185.5 Ų85.585%0.85146%0.464SS*.PPolyproline II helixtrans-57.3132174.3-23.834.7000111.6
361V85.6Confident79.2Confident32 Ų3283.1 Ų83.119%0.19448%0.475CS..  trans-117.4129.1-178.8-173.20000108.9P359 E365 I366 I488 P489P359-V361 WeakPolarHBondContact O-CG2 3.29Å; P359-V361 PolarHBondContact O-N 3.34Å; V361-E365 HydrophobicContact CG1-CB 3.76Å; V361-I366 HydrophobicContact CG1-CG1 4.02Å; V361-I488 HydrophobicContact CG1-CB 4.5Å; V361-I488 HydrophobicContact CG1-CG2 4.34Å; V361-I488 HydrophobicContact CG2-CB 4.08Å; V361-I488 HydrophobicContact CG2-CG2 4.09Å; V361-P489 VanDerWaalsContact CG1-CD 3.48Å; V361-P489 HydrophobicContact CG1-CG 4.11Å
362S84.3Confident81Confident47 Ų4780.8 Ų80.833%0.32946%0.46SS..  trans-72.2154.9174.971.10000111.6S364 E365 I366S362-S364 PolarHBondContact O-N 2.71Å; S362-S364 PolarHBondContact OG-OG 3.5Å; S362-E365 VanDerWaalsContact CB-OE2 3.22Å; S362-E365 WeakPolarHBondContact CB-OE2 3.39Å; S362-E365 PolarHBondContact N-OE2 2.94Å; S362-E365 PolarHBondContact O-N 2.88Å; S362-E365 VanDerWaalsContact OG-CD 3.28Å; S362-E365 VanDerWaalsContact OG-CG 3.29Å; S362-E365 WeakPolarHBondContact OG-CG 3.45Å; S362-E365 PolarHBondContact OG-N 3.18Å; S362-E365 PolarHBondContact OG-OE2 3.29Å; S362-I366 PolarHBondContact O-N 3.28Å
363K83.5Confident82.1Confident198 Ų19879.8 Ų79.886%0.86146%0.455SS*.THydrogen-bonded Turntrans-58.6-30177-69.3-176.9179.4177.80112.8
364S83.3Confident83Confident102 Ų10277.8 Ų77.871%0.71345%0.452SS*.THydrogen-bonded Turntrans-71.7-22.3176.631.10000114.8S362S362-S364 PolarHBondContact O-N 2.71Å; S362-S364 PolarHBondContact OG-OG 3.5Å
365E85.4Confident83.9Confident83 Ų8377.6 Ų77.639%0.38846%0.455SS..THydrogen-bonded Turntrans-90.1-15.8177.8-71.8163.711700113.1V361 S362 K367 P489V361-E365 HydrophobicContact CG1-CB 3.76Å; S362-E365 VanDerWaalsContact CB-OE2 3.22Å; S362-E365 WeakPolarHBondContact CB-OE2 3.39Å; S362-E365 PolarHBondContact N-OE2 2.94Å; S362-E365 PolarHBondContact O-N 2.88Å; S362-E365 VanDerWaalsContact OG-CD 3.28Å; S362-E365 VanDerWaalsContact OG-CG 3.29Å; S362-E365 WeakPolarHBondContact OG-CG 3.45Å; S362-E365 PolarHBondContact OG-N 3.18Å; S362-E365 PolarHBondContact OG-OE2 3.29Å; E365-K367 PolarHBondContact O-N 3.35Å; E365-P489 HydrophobicContact CB-CG 3.92Å; E365-P489 HydrophobicContact CG-CG 4.35Å
366I89.1Confident84.4Confident58 Ų5877.4 Ų77.430%0.29746%0.455SS..  trans-70.4126.6174.3-66.4175.3000108.8V361 S362 H486 L487V361-I366 HydrophobicContact CG1-CG1 4.02Å; S362-I366 PolarHBondContact O-N 3.28Å; I366-H486 HydrophobicContact CG2-CB 3.68Å; I366-H486 VanDerWaalsContact CG2-CD2 3.49Å; I366-H486 WeakPolarHBondContact CG2-CD2 3.15Å; I366-L487 WeakPolarHBondContact CA-O 3.46Å
367K90.2Very high85.1Confident124 Ų12476.4 Ų76.454%0.53945%0.446SS..BIsolated β-bridgetrans-126.8154.5-179.6-55.9-162.7179.7-160.60112.1E365 L487E365-K367 PolarHBondContact O-N 3.35Å; K367-L487 HydrophobicContact CB-CB 4.36Å; K367-L487 PolarHBondContact N-O 3.08Å; K367-L487 PolarHBondContact O-N 3Å
368S90.6Very high85.4Confident88 Ų8877.8 Ų77.862%0.61545%0.451SS*.PPolyproline II helixtrans-62.6158.7168.448.10000111.2L487S368-L487 WeakPolarHBondContact O-CD1 3.34Å
369I90.6Very high85.3Confident8 Ų877.4 Ų77.44%0.04145%0.448CS..PPolyproline II helixtrans-95125.4-177-55.5178.7000108.8G371 V372 Y485 L487 I501 R541 L544I369-G371 PolarHBondContact O-N 2.91Å; I369-V372 HydrophobicContact CB-CB 4.36Å; I369-V372 HydrophobicContact CB-CG2 4.47Å; I369-V372 HydrophobicContact CG2-CG2 4.12Å; I369-V372 PolarHBondContact O-N 3.43Å; I369-Y485 HydrophobicContact CD1-CD2 3.94Å; I369-Y485 HydrophobicContact CD1-CG 4.49Å; I369-L487 HydrophobicContact CG1-CD2 3.94Å; I369-L487 HydrophobicContact CG1-CG 4Å; I369-L487 HydrophobicContact CG2-CD2 4.46Å; I369-I501 HydrophobicContact CD1-CB 4.37Å; I369-I501 HydrophobicContact CD1-CG1 4.06Å; I369-I501 HydrophobicContact CD1-CG2 3.74Å; I369-I501 HydrophobicContact CG2-CD1 4.3Å; I369-I501 HydrophobicContact CG2-CG1 4.39Å; I369-R541 HydrophobicContact CG2-CG 4.12Å; I369-L544 HydrophobicContact CD1-CD2 3.41Å; I369-L544 VanDerWaalsContact CD1-CD2 3.41Å; I369-L544 HydrophobicContact CG2-CD2 4.09Å
370P86.1Confident84.6Confident74 Ų7478 Ų7848%0.48145%0.451SS..THydrogen-bonded Turntrans-55.8129.5180-27.535.2000112.9V372P370-V372 VanDerWaalsContact C-N 3.33Å; P370-V372 PolarHBondContact O-N 3.45Å
371G80.3Confident83.5Confident65 Ų6579.8 Ų79.867%0.6745%0.445SS*.THydrogen-bonded Turntrans72.319.8177.400000115.4I369 K545I369-G371 PolarHBondContact O-N 2.91Å; G371-K545 VanDerWaalsContact O-CE 3.29Å; G371-K545 WeakPolarHBondContact O-CE 3.35Å
372V82Confident81.8Confident23 Ų2387.7 Ų87.714%0.13948%0.477CS..  trans-128125.3170.1-1760000108.8I369 P370 Y485 L544 K545 L548I369-V372 HydrophobicContact CB-CB 4.36Å; I369-V372 HydrophobicContact CB-CG2 4.47Å; I369-V372 HydrophobicContact CG2-CG2 4.12Å; I369-V372 PolarHBondContact O-N 3.43Å; P370-V372 VanDerWaalsContact C-N 3.33Å; P370-V372 PolarHBondContact O-N 3.45Å; V372-Y485 HydrophobicContact CG1-CD2 4.4Å; V372-Y485 HydrophobicContact CG1-CE2 3.67Å; V372-L544 HydrophobicContact CG2-CD2 4.1Å; V372-K545 HydrophobicContact CG2-CG 4.36Å; V372-L548 HydrophobicContact CG1-CD1 3.78Å
373S75Confident80.4Confident86 Ų8689.6 Ų89.660%0.60148%0.48SS*.  trans-84149.1175.949.80000111.5Y485S373-Y485 PolarHBondContact O-OH 3.01Å
374N80.3Confident78.9Confident121 Ų12183 Ų8365%0.64746%0.462SS*.  trans64.6174.7-172.3-51.8-56.2000114Y485N374-Y485 VanDerWaalsContact O-CE2 3.25Å; N374-Y485 WeakPolarHBondContact O-CE2 3.37Å
375T83.9Confident77.6Confident77 Ų7787.5 Ų87.547%0.47247%0.469SS..SBendtrans-124.6-2.4176.6530000112.7E484 Y485T375-E484 WeakPolarHBondContact O-CA 3.44Å; T375-Y485 PolarHBondContact O-N 2.8Å
376S89.5Confident76.4Confident37 Ų3793.3 Ų93.326%0.25949%0.493SS..EExtended strand (participates in β ladder)trans-153156.9173.463.90000111.8M483S376-M483 CarbonylContact C-O 3.51Å; S376-M483 WeakPolarHBondContact CA-O 3.27Å; S376-M483 WeakPolarHBondContact CB-O 3.35Å
377R89.1Confident75.3Confident51 Ų5192.7 Ų92.719%0.19250%0.501CS..EExtended strand (participates in β ladder)trans-125.1149.1165.5-64.2-163.5178.4-158.7-1.7108.8M483 Y485 L548 D552 E617R377-M483 PolarHBondContact N-O 3.16Å; R377-M483 PolarHBondContact O-N 2.88Å; R377-Y485 HydrophobicContact CG-CE1 4.41Å; R377-L548 HydrophobicContact CG-CD2 4.28Å; R377-D552 WeakPolarHBondContact CD-OD2 3.27Å; R377-D552 IonicContact CZ-OD2 3.05Å; R377-D552 IonicContact NE-OD2 3.37Å; R377-D552 IonicContact NH1-OD2 2.89Å; R377-D552 PolarHBondContact NH1-OD2 3.23Å; R377-E617 IonicContact CZ-OE2 3.31Å; R377-E617 IonicContact NH1-OE1 2.7Å; R377-E617 PolarHBondContact NH1-OE1 3.46Å; R377-E617 IonicContact NH1-OE2 3.23Å; R377-E617 PolarHBondContact NH1-OE2 3.2Å; R377-E617 IonicContact NH2-OE2 2.84Å; R377-E617 PolarHBondContact NH2-OE2 3.25Å
378K88.4Confident74.8Confident145 Ų14591.3 Ų91.363%0.6350%0.495SS*.EExtended strand (participates in β ladder)trans-129.6125.4-178.3-70.9179.6-177.9176.20109.9G481 K482K378-G481 WeakPolarHBondContact CA-O 3.22Å; K378-K482 HydrophobicContact CG-CB 4.47Å; K378-K482 HydrophobicContact CG-CG 4.11Å
379T82.3Confident74.6Confident9 Ų989.9 Ų89.96%0.05548%0.483CS..  trans-89.7141.717048.40000110.2Q383 P480 G481 W551T379-Q383 VanDerWaalsContact CA-OE1 3.31Å; T379-P480 WeakPolarHBondContact OG1-CA 3.29Å; T379-G481 PolarHBondContact N-O 2.79Å; T379-G481 PolarHBondContact OG1-N 2.97Å; T379-W551 HydrophobicContact CG2-CZ2 4.28Å
380T72.3Confident74.3Confident79 Ų7990.2 Ų90.249%0.48549%0.485SS..  trans-125.5155.8179.571.40000111.4K382 Q383T380-K382 PolarHBondContact O-N 3.4Å; T380-Q383 PolarHBondContact O-N 2.7Å; T380-Q383 VanDerWaalsContact O-N 3.09Å
381K60.8Low74.2Confident169 Ų16990.6 Ų90.674%0.73548%0.481SS*.G310 helixtrans-53-25176.9-74.8-169.7173.6-174.20113.7Q383 A384 P480K381-Q383 PolarHBondContact O-N 2.83Å; K381-A384 PolarHBondContact O-N 3.18Å; K381-P480 HydrophobicContact CG-CG 3.76Å
382K51.8Low74.6Confident198 Ų19892.6 Ų92.686%0.86147%0.473SS*.G310 helixtrans-73.9-8.7-177.6-151.1175.4-176.4-178.80114T380T380-K382 PolarHBondContact O-N 3.4Å
383Q53.8Low74.9Confident87 Ų8791.7 Ų91.741%0.40747%0.467SS..G310 helixtrans-84.9-2.3176.6-74.9169-56.400114.2T379 T380 K381 K385T379-Q383 VanDerWaalsContact CA-OE1 3.31Å; T380-Q383 PolarHBondContact O-N 2.7Å; T380-Q383 VanDerWaalsContact O-N 3.09Å; K381-Q383 PolarHBondContact O-N 2.83Å; Q383-K385 VanDerWaalsContact C-N 3.31Å; Q383-K385 PolarHBondContact O-N 2.78Å
384A52.4Low75.4Confident58 Ų5888 Ų8848%0.47944%0.441SS..  trans-68.587.4168.800000110.2K381K381-A384 PolarHBondContact O-N 3.18Å
385K56.5Low75.8Confident198 Ų19891.1 Ų91.186%0.86145%0.448SS*.PPolyproline II helixtrans-59.4139.3173-71.5-178178.3176.40109.3Q383 G387Q383-K385 VanDerWaalsContact C-N 3.31Å; Q383-K385 PolarHBondContact O-N 2.78Å; K385-G387 PolarHBondContact O-N 3.15Å; K385-G387 VanDerWaalsContact O-N 3.17Å
386K58.9Low76.1Confident205 Ų20594.5 Ų94.589%0.89146%0.457SS*.PPolyproline II helixtrans-54.2121.6172.3-173.3178.3-179.3-177.70108.5
387G66Low76.3Confident45 Ų4593.7 Ų93.746%0.46445%0.448SS..PPolyproline II helixtrans-58.4141.9-176.400000111.4K385 K458K385-G387 PolarHBondContact O-N 3.15Å; K385-G387 VanDerWaalsContact O-N 3.17Å; G387-K458 CarbonylContact C-O 3.58Å; G387-K458 WeakPolarHBondContact CA-O 3.45Å
388K80.9Confident76.6Confident94 Ų9492.2 Ų92.241%0.40944%0.444SS..PPolyproline II helixtrans-81.3146.9-177.8-59.1-164.8-170.8178.30110.9V393 Y453 K458K388-V393 HydrophobicContact CB-CG2 3.85Å; K388-V393 HydrophobicContact CD-CG2 4.49Å; K388-Y453 WeakPolarHBondContact O-CE1 3.41Å; K388-Y453 PolarHBondContact O-OH 3.18Å; K388-K458 PolarHBondContact N-O 2.94Å; K388-K458 VanDerWaalsContact N-O 3.11Å
389T85.4Confident76.8Confident59 Ų5990.8 Ų90.836%0.36244%0.439SS..PPolyproline II helixtrans-62143.7174.962.50000110.4E391 E392 V393T389-E391 WeakPolarHBondContact CB-OE2 3.27Å; T389-E391 PolarHBondContact O-N 3.34Å; T389-E392 WeakPolarHBondContact CB-OE1 3.34Å; T389-E392 WeakPolarHBondContact CG2-OE1 3.43Å; T389-E392 PolarHBondContact N-OE1 3.14Å; T389-E392 PolarHBondContact O-N 3.15Å; T389-E392 WeakPolarHBondContact OG1-CB 3.3Å; T389-E392 WeakPolarHBondContact OG1-CG 3.38Å; T389-E392 PolarHBondContact OG1-N 3.07Å; T389-E392 PolarHBondContact OG1-OE1 2.98Å; T389-V393 WeakPolarHBondContact O-CG2 3.21Å; T389-V393 PolarHBondContact O-N 2.9Å
390P85.1Confident77.4Confident14 Ų1497.2 Ų97.29%0.09147%0.467CS..Hα-helixtrans-51.9-38172.1-22.428.7000112.1V393 L394 V450 Y453P390-V393 PolarHBondContact O-N 3.18Å; P390-L394 HydrophobicContact CB-CD1 4.26Å; P390-L394 VanDerWaalsContact O-CB 3.28Å; P390-L394 WeakPolarHBondContact O-CB 3.14Å; P390-L394 WeakPolarHBondContact O-CD1 3.32Å; P390-L394 WeakPolarHBondContact O-CG 3.37Å; P390-L394 PolarHBondContact O-N 2.7Å; P390-V450 HydrophobicContact CB-CG1 3.91Å; P390-V450 HydrophobicContact CB-CG2 4.4Å; P390-V450 HydrophobicContact CG-CG1 4.17Å; P390-Y453 HydrophobicContact CB-CD1 3.91Å; P390-Y453 HydrophobicContact CB-CE1 4.28Å; P390-Y453 HydrophobicContact CG-CD1 3.88Å; P390-Y453 HydrophobicContact CG-CE1 4.08Å
391E84.4Confident78.4Confident83 Ų8394.8 Ų94.839%0.38845%0.452SS..Hα-helixtrans-62.3-46.6-178.6-64.980.9176.800112.5T389 V393 K395 T428T389-E391 WeakPolarHBondContact CB-OE2 3.27Å; T389-E391 PolarHBondContact O-N 3.34Å; E391-V393 PolarHBondContact O-N 2.69Å; E391-K395 WeakPolarHBondContact O-CB 3.28Å; E391-K395 PolarHBondContact O-N 3.35Å; E391-T428 PolarHBondContact OE1-OG1 3.46Å
392E86.9Confident79.9Confident106 Ų10697.3 Ų97.350%0.49546%0.457SS..Hα-helixtrans-58.9-46173.7-78161.3-116.100112.1T389 K396T389-E392 WeakPolarHBondContact CB-OE1 3.34Å; T389-E392 WeakPolarHBondContact CG2-OE1 3.43Å; T389-E392 PolarHBondContact N-OE1 3.14Å; T389-E392 PolarHBondContact O-N 3.15Å; T389-E392 WeakPolarHBondContact OG1-CB 3.3Å; T389-E392 WeakPolarHBondContact OG1-CG 3.38Å; T389-E392 PolarHBondContact OG1-N 3.07Å; T389-E392 PolarHBondContact OG1-OE1 2.98Å; E392-K396 PolarHBondContact O-N 2.96Å
393V89.6Confident81.8Confident4 Ų495.8 Ų95.82%0.02445%0.452CS..Hα-helixtrans-67.6-48.1-175.6172.10000110.5K388 T389 P390 E391 K396 Y397 Y453 L462K388-V393 HydrophobicContact CB-CG2 3.85Å; K388-V393 HydrophobicContact CD-CG2 4.49Å; T389-V393 WeakPolarHBondContact O-CG2 3.21Å; T389-V393 PolarHBondContact O-N 2.9Å; P390-V393 PolarHBondContact O-N 3.18Å; E391-V393 PolarHBondContact O-N 2.69Å; V393-K396 PolarHBondContact O-N 3.02Å; V393-Y397 HydrophobicContact CG1-CD2 3.82Å; V393-Y397 HydrophobicContact CG1-CE2 3.89Å; V393-Y397 WeakPolarHBondContact O-CD2 3.27Å; V393-Y397 PolarHBondContact O-N 2.92Å; V393-Y453 HydrophobicContact CB-CE2 4.41Å; V393-Y453 HydrophobicContact CG1-CD2 4.28Å; V393-Y453 HydrophobicContact CG1-CE2 4.05Å; V393-Y453 HydrophobicContact CG2-CE1 4.47Å; V393-Y453 HydrophobicContact CG2-CE2 4.04Å; V393-L462 HydrophobicContact CG1-CB 4.21Å
394L85.7Confident83.6Confident10 Ų1093.5 Ų93.55%0.05245%0.445CS..Hα-helixtrans-69.8-41.4-177.6-65.3165.9000111P390 K396 Y397 L398 I446 L449 V450 L462P390-L394 HydrophobicContact CB-CD1 4.26Å; P390-L394 VanDerWaalsContact O-CB 3.28Å; P390-L394 WeakPolarHBondContact O-CB 3.14Å; P390-L394 WeakPolarHBondContact O-CD1 3.32Å; P390-L394 WeakPolarHBondContact O-CG 3.37Å; P390-L394 PolarHBondContact O-N 2.7Å; L394-K396 PolarHBondContact O-N 3.01Å; L394-Y397 PolarHBondContact O-N 3.29Å; L394-L398 HydrophobicContact CB-CD1 4.34Å; L394-L398 HydrophobicContact CB-CD2 4.31Å; L394-L398 HydrophobicContact CD2-CD1 3.59Å; L394-L398 HydrophobicContact CD2-CD2 3.78Å; L394-L398 HydrophobicContact CD2-CG 4.36Å; L394-L398 WeakPolarHBondContact O-CB 3.24Å; L394-L398 PolarHBondContact O-N 3.32Å; L394-I446 HydrophobicContact CD1-CG2 4.11Å; L394-L449 HydrophobicContact CD2-CB 3.86Å; L394-V450 HydrophobicContact CD1-CB 4.24Å; L394-V450 HydrophobicContact CD1-CG2 3.26Å; L394-L462 HydrophobicContact CD2-CD2 3.95Å
395K87.8Confident85.4Confident185 Ų18592.6 Ų92.680%0.80443%0.434SS*.Hα-helixtrans-59-27.7174.4-176.2176.5178.6-178.80113E391E391-K395 WeakPolarHBondContact O-CB 3.28Å; E391-K395 PolarHBondContact O-N 3.35Å
396K90.9Very high87.2Confident148 Ų14888.4 Ų88.464%0.64342%0.421SS*.Hα-helixtrans-83.1-30.3177.9-168.4178.5175.3-171.80113.8E392 V393 L394E392-K396 PolarHBondContact O-N 2.96Å; V393-K396 PolarHBondContact O-N 3.02Å; L394-K396 PolarHBondContact O-N 3.01Å
397Y93.9Very high88.8Confident20 Ų2084.2 Ų84.28%0.07841%0.405CS..Hα-helixtrans-116-11.9-168.4-54.9-41.8000115.2V393 L394 S438 G460 L462 Y471 G472V393-Y397 HydrophobicContact CG1-CD2 3.82Å; V393-Y397 HydrophobicContact CG1-CE2 3.89Å; V393-Y397 WeakPolarHBondContact O-CD2 3.27Å; V393-Y397 PolarHBondContact O-N 2.92Å; L394-Y397 PolarHBondContact O-N 3.29Å; Y397-S438 WeakPolarHBondContact O-CB 3.18Å; Y397-S438 PolarHBondContact O-N 3.37Å; Y397-S438 PolarHBondContact O-OG 3.05Å; Y397-G460 PolarHBondContact OH-O 2.85Å; Y397-L462 HydrophobicContact CD2-CB 4.18Å; Y397-Y471 HydrophobicContact CD1-CD1 4.07Å; Y397-Y471 HydrophobicContact CD1-CG 4.45Å; Y397-Y471 HydrophobicContact CG-CD1 4.02Å; Y397-Y471 HydrophobicContact CG-CG 4.16Å; Y397-G472 WeakPolarHBondContact OH-CA 3.32Å
398L93.9Very high90.1Very high21 Ų2186 Ų8611%0.1140%0.404CS..EExtended strand (participates in β ladder)trans-110.2148.9178.5-77.561.1000112L394 K436 L437 I446 L449 L462L394-L398 HydrophobicContact CB-CD1 4.34Å; L394-L398 HydrophobicContact CB-CD2 4.31Å; L394-L398 HydrophobicContact CD2-CD1 3.59Å; L394-L398 HydrophobicContact CD2-CD2 3.78Å; L394-L398 HydrophobicContact CD2-CG 4.36Å; L394-L398 WeakPolarHBondContact O-CB 3.24Å; L394-L398 PolarHBondContact O-N 3.32Å; L398-K436 CarbonylContact C-O 2.91Å; L398-K436 WeakPolarHBondContact CA-O 3.31Å; L398-L437 HydrophobicContact CD1-CD2 3.49Å; L398-L437 VanDerWaalsContact CD1-CD2 3.49Å; L398-L437 HydrophobicContact CG-CD2 3.99Å; L398-I446 HydrophobicContact CD2-CD1 4.47Å; L398-I446 HydrophobicContact CD2-CG1 4.03Å; L398-I446 HydrophobicContact CD2-CG2 4.23Å; L398-L449 HydrophobicContact CD1-CD1 4.37Å; L398-L449 HydrophobicContact CD2-CD1 3.76Å; L398-L449 HydrophobicContact CG-CD1 4.29Å; L398-L462 HydrophobicContact CD1-CD2 3.83Å
399Q94.4Very high90.6Very high114 Ų11481.5 Ų81.553%0.53338%0.384SS..EExtended strand (participates in β ladder)trans-106.9127.6162.7-65.7169-1200108.1V401 G435 K436Q399-V401 PolarHBondContact O-N 3.18Å; Q399-G435 CarbonylContact O-C 3.6Å; Q399-G435 WeakPolarHBondContact O-CA 3.42Å; Q399-K436 PolarHBondContact N-O 2.82Å; Q399-K436 PolarHBondContact O-N 2.98Å
400K93.4Very high91Very high145 Ų14581.9 Ų81.963%0.6339%0.386SS*.EExtended strand (participates in β ladder)trans-68.4129177.1177.8174.5173.7175.50110L433K400-L433 HydrophobicContact CD-CD2 4.46Å
401V94.6Very high91.2Very high28 Ų2883.8 Ų83.817%0.1740%0.396CS..  trans-88.5137.3175.5-174.30000109Q399 H403 V434 K436 I443Q399-V401 PolarHBondContact O-N 3.18Å; V401-H403 VanDerWaalsContact CG1-O 3.27Å; V401-H403 WeakPolarHBondContact CG1-O 3.28Å; V401-V434 HydrophobicContact CB-CB 4.38Å; V401-V434 HydrophobicContact CB-CG1 4.03Å; V401-V434 HydrophobicContact CG2-CG1 4.14Å; V401-V434 PolarHBondContact N-O 3.42Å; V401-K436 HydrophobicContact CG2-CB 3.77Å; V401-I443 HydrophobicContact CG2-CG2 4.2Å
402R91.1Very high91.6Very high221 Ų22181.2 Ų81.283%0.83439%0.386SS*.SBendtrans-92.4-39.4175.8-68.8-174.1-178.8-177.70.4112.8
403H91.8Very high91.9Very high166 Ų16682.7 Ų82.777%0.76940%0.395SS*.SBendtrans-122.595178.1-53.4-69000106.7V401V401-H403 VanDerWaalsContact CG1-O 3.27Å; V401-H403 WeakPolarHBondContact CG1-O 3.28Å
404P91.6Very high92.1Very high40 Ų4086.9 Ų86.926%0.2641%0.414SS..  trans-64.9147.4176.926.5-32.3000110.4L416 T417 V434P404-L416 HydrophobicContact CB-CB 3.89Å; P404-L416 WeakPolarHBondContact CG-O 3.34Å; P404-T417 HydrophobicContact CG-CG2 4.11Å; P404-V434 HydrophobicContact CB-CB 4.31Å; P404-V434 HydrophobicContact CB-CG1 4.16Å; P404-V434 HydrophobicContact CB-CG2 4.12Å; P404-V434 HydrophobicContact CG-CG2 4.5Å
405P91.4Very high92.5Very high39 Ų3991.1 Ų91.125%0.25343%0.43SS..  trans-67.7160.5170.132.6-35.9000110.3E407 L416 I443P405-E407 HydrophobicContact CB-CB 4.5Å; P405-E407 HydrophobicContact CB-CG 4.07Å; P405-E407 HydrophobicContact CG-CB 4.22Å; P405-E407 HydrophobicContact CG-CG 4.17Å; P405-E407 PolarHBondContact O-N 3.4Å; P405-L416 HydrophobicContact CG-CD1 4.05Å; P405-I443 HydrophobicContact CG-CD1 4.12Å
406D92.4Very high92.7Very high109 Ų10982.5 Ų82.558%0.58339%0.392SS*.SBendtrans-8054.4175.1-166.639.9000111.6R415D406-R415 WeakPolarHBondContact OD1-CD 3.35Å; D406-R415 IonicContact OD1-CZ 2.76Å; D406-R415 IonicContact OD1-NE 3.02Å; D406-R415 IonicContact OD1-NH1 3.93Å; D406-R415 PolarHBondContact OD1-NH1 3.24Å; D406-R415 IonicContact OD2-CZ 2.75Å; D406-R415 IonicContact OD2-NH1 2.71Å; D406-R415 PolarHBondContact OD2-NH1 3.37Å
407E92.6Very high92.9Very high117 Ų11779.4 Ų79.455%0.54739%0.386SS..  trans-116.2158.2-179.9-68.1170.1-164.500110.2P405 L416P405-E407 HydrophobicContact CB-CB 4.5Å; P405-E407 HydrophobicContact CB-CG 4.07Å; P405-E407 HydrophobicContact CG-CB 4.22Å; P405-E407 HydrophobicContact CG-CG 4.17Å; P405-E407 PolarHBondContact O-N 3.4Å; E407-L416 HydrophobicContact CB-CD1 4.16Å; E407-L416 WeakPolarHBondContact O-CB 3.47Å; E407-L416 WeakPolarHBondContact O-CG 3.34Å; E407-L416 PolarHBondContact O-N 3.45Å
408D93.5Very high92.9Very high82 Ų8280 Ų8044%0.43940%0.395SS..EExtended strand (participates in β ladder)trans-88.1135.3179.6-57.6-45.4000112.1T410 R415D408-T410 PolarHBondContact O-N 2.71Å; D408-T410 VanDerWaalsContact O-N 3.12Å; D408-R415 WeakPolarHBondContact OD1-CD 3.48Å; D408-R415 WeakPolarHBondContact OD1-CG 3.19Å; D408-R415 IonicContact OD1-CZ 3.78Å; D408-R415 IonicContact OD1-NE 3.9Å; D408-R415 PolarHBondContact OD1-NE 3.01Å
409C91.8Very high92.9Very high0 Ų083 Ų830%042%0.416CS..EExtended strand (participates in β ladder)trans-71.4105.1175.1-179.70000110.1I411 C412 M413 E414 L416 H445C409-I411 PolarHBondContact O-N 3.31Å; C409-C412 PolarHBondContact O-N 3.18Å; C409-C412 VanDerWaalsContact O-N 3.12Å; C409-M413 WeakPolarHBondContact O-CA 3.42Å; C409-M413 PolarHBondContact O-N 2.92Å; C409-E414 VanDerWaalsContact CB-O 3.3Å; C409-E414 WeakPolarHBondContact CB-O 3.41Å; C409-E414 PolarHBondContact N-O 3.04Å; C409-L416 HydrophobicContact CB-CD2 3.67Å; C409-L416 HydrophobicContact CB-CG 4.25Å; C409-H445 VanDerWaalsContact CB-CE1 3.44Å; C409-H445 WeakPolarHBondContact CB-CE1 3.44Å; C409-H445 WeakPolarHBondContact CB-ND1 3.44Å; C409-H445 PolarHBondContact SG-N 2.81Å; C409-H445 PolarHBondContact SG-ND1 2.71Å
410T93.3Very high92.8Very high67 Ų6778.2 Ų78.241%0.41140%0.395SS..THydrogen-bonded Turntrans-67.316.5-173.887.30000115.7D408 T466D408-T410 PolarHBondContact O-N 2.71Å; D408-T410 VanDerWaalsContact O-N 3.12Å; T410-T466 PolarHBondContact OG1-OG1 3.48Å
411I91.1Very high92.7Very high55 Ų5572.6 Ų72.628%0.28238%0.378SS..THydrogen-bonded Turntrans-107.5-40.5173-53.9169.6000111C409 Y444 C448 L449 P465C409-I411 PolarHBondContact O-N 3.31Å; I411-Y444 HydrophobicContact CD1-CD1 3.57Å; I411-Y444 HydrophobicContact CD1-CE1 4.26Å; I411-Y444 HydrophobicContact CD1-CG 3.82Å; I411-Y444 HydrophobicContact CG1-CD1 3.73Å; I411-Y444 HydrophobicContact CG1-CE1 4.17Å; I411-Y444 HydrophobicContact CG1-CG 4.48Å; I411-C448 HydrophobicContact CB-CB 3.87Å; I411-C448 HydrophobicContact CD1-CB 3.7Å; I411-C448 HydrophobicContact CG1-CB 4.38Å; I411-C448 HydrophobicContact CG2-CB 3.82Å; I411-L449 HydrophobicContact CD1-CD2 3.69Å; I411-L449 HydrophobicContact CD1-CG 4.08Å; I411-P465 HydrophobicContact CD1-CG 3.89Å; I411-P465 HydrophobicContact CG1-CB 4.34Å; I411-P465 HydrophobicContact CG1-CG 3.87Å
412C92.8Very high92.3Very high29 Ų2974.7 Ų74.720%0.19638%0.383CS..THydrogen-bonded Turntrans-113.8-8179640000114.1C409 E414C409-C412 PolarHBondContact O-N 3.18Å; C409-C412 VanDerWaalsContact O-N 3.12Å; C412-E414 HydrophobicContact CB-CG 4.47Å; C412-E414 PolarHBondContact O-N 3.45Å
413M93.1Very high91.8Very high136 Ų13673.7 Ų73.767%0.6739%0.385SS*.THydrogen-bonded Turntrans60.124.8-176.1-47.4-53.6-179.100114.5C409C409-M413 WeakPolarHBondContact O-CA 3.42Å; C409-M413 PolarHBondContact O-N 2.92Å
414E92.9Very high90.9Very high93 Ų9367 Ų6744%0.43536%0.361SS..EExtended strand (participates in β ladder)trans-102.5150.4170.5-58.7-68.6178.500109.7C409 C412C409-E414 VanDerWaalsContact CB-O 3.3Å; C409-E414 WeakPolarHBondContact CB-O 3.41Å; C409-E414 PolarHBondContact N-O 3.04Å; C412-E414 HydrophobicContact CB-CG 4.47Å; C412-E414 PolarHBondContact O-N 3.45Å
415R93.1Very high90.2Very high99 Ų9970.4 Ų70.437%0.37438%0.383SS..EExtended strand (participates in β ladder)trans-53.1140.2174.3-76.9-76.4162114.4-5.8112.3D406 D408 T417 A418 H445D406-R415 WeakPolarHBondContact OD1-CD 3.35Å; D406-R415 IonicContact OD1-CZ 2.76Å; D406-R415 IonicContact OD1-NE 3.02Å; D406-R415 IonicContact OD1-NH1 3.93Å; D406-R415 PolarHBondContact OD1-NH1 3.24Å; D406-R415 IonicContact OD2-CZ 2.75Å; D406-R415 IonicContact OD2-NH1 2.71Å; D406-R415 PolarHBondContact OD2-NH1 3.37Å; D408-R415 WeakPolarHBondContact OD1-CD 3.48Å; D408-R415 WeakPolarHBondContact OD1-CG 3.19Å; D408-R415 IonicContact OD1-CZ 3.78Å; D408-R415 IonicContact OD1-NE 3.9Å; D408-R415 PolarHBondContact OD1-NE 3.01Å; R415-T417 PolarHBondContact O-N 3.21Å; R415-A418 HydrophobicContact CB-CB 4.07Å; R415-A418 PolarHBondContact O-N 3.13Å; R415-H445 PolarHBondContact O-CE1 3.03Å; R415-H445 PolarHBondContact O-NE2 2.73Å
416L92.9Very high89.2Confident4 Ų475.5 Ų75.52%0.02140%0.403CS..THydrogen-bonded Turntrans-66.2-19.9173-69.2169.2000112.8P404 P405 E407 C409 A418 V434 I443P404-L416 HydrophobicContact CB-CB 3.89Å; P404-L416 WeakPolarHBondContact CG-O 3.34Å; P405-L416 HydrophobicContact CG-CD1 4.05Å; E407-L416 HydrophobicContact CB-CD1 4.16Å; E407-L416 WeakPolarHBondContact O-CB 3.47Å; E407-L416 WeakPolarHBondContact O-CG 3.34Å; E407-L416 PolarHBondContact O-N 3.45Å; C409-L416 HydrophobicContact CB-CD2 3.67Å; C409-L416 HydrophobicContact CB-CG 4.25Å; L416-A418 VanDerWaalsContact C-N 3.34Å; L416-V434 HydrophobicContact CB-CG2 4.34Å; L416-V434 HydrophobicContact CD2-CG1 4.08Å; L416-V434 HydrophobicContact CD2-CG2 4.21Å; L416-V434 VanDerWaalsContact O-CG2 3.25Å; L416-V434 WeakPolarHBondContact O-CG2 3.23Å; L416-I443 HydrophobicContact CD1-CB 4.07Å; L416-I443 HydrophobicContact CD1-CG2 3.8Å; L416-I443 HydrophobicContact CD2-CG2 4.31Å
417T94.9Very high88.4Confident82 Ų8271.2 Ų71.250%0.50338%0.382SS..THydrogen-bonded Turntrans-78.4-15.8170.848.60000113.3P404 R415P404-T417 HydrophobicContact CG-CG2 4.11Å; R415-T417 PolarHBondContact O-N 3.21Å
418A93.9Very high87.7Confident34 Ų3471 Ų7128%0.28139%0.389SS..SBendtrans-101.7164.7177.100000111.7R415 L416 H445R415-A418 HydrophobicContact CB-CB 4.07Å; R415-A418 PolarHBondContact O-N 3.13Å; L416-A418 VanDerWaalsContact C-N 3.34Å; A418-H445 PolarHBondContact O-NE2 3.2Å
419P93.3Very high87.3Confident84 Ų8468.6 Ų68.655%0.54538%0.377SS..PPolyproline II helixtrans-64.7150.6172.2-2033.3000112.8G421 P431P419-G421 PolarHBondContact O-N 3.11Å; P419-P431 HydrophobicContact CB-CB 4.21Å; P419-P431 HydrophobicContact CB-CG 4.35Å
420S93.4Very high87.1Confident13 Ų1375.4 Ų75.49%0.09141%0.406CS..PPolyproline II helixtrans-58.4126.5174.9179.30000113.6Y422 P431 Y447 C448S420-Y422 PolarHBondContact O-N 2.92Å; S420-Y422 PolarHBondContact OG-N 3.34Å; S420-P431 PolarHBondContact N-O 2.85Å; S420-Y447 VanDerWaalsContact OG-CD1 3.22Å; S420-Y447 WeakPolarHBondContact OG-CD1 3.45Å; S420-C448 PolarHBondContact OG-SG 2.74Å
421G90.3Very high86.9Confident27 Ų2774.4 Ų74.428%0.27840%0.401SS..  trans-76.67.817700000116P419 K423P419-G421 PolarHBondContact O-N 3.11Å; G421-K423 WeakPolarHBondContact O-CG 3.18Å; G421-K423 PolarHBondContact O-N 2.79Å
422Y87.4Confident86.9Confident71 Ų7175.9 Ų75.928%0.27841%0.41SS..  trans-76.4111-177176.4-95.3000112.6S420 G424 Y447 A451S420-Y422 PolarHBondContact O-N 2.92Å; S420-Y422 PolarHBondContact OG-N 3.34Å; Y422-G424 VanDerWaalsContact CE1-CA 3.44Å; Y422-G424 PolarHBondContact O-N 2.75Å; Y422-Y447 HydrophobicContact CD1-CD1 4.47Å; Y422-Y447 AromaticContact CD1-CE1 3.84Å; Y422-Y447 HydrophobicContact CD1-CE1 3.84Å; Y422-Y447 HydrophobicContact CG-CE1 4.34Å; Y422-Y447 WeakPolarHBondContact O-CE1 3.25Å; Y422-Y447 PolarHBondContact O-OH 3.4Å; Y422-A451 HydrophobicContact CD1-CB 3.63Å; Y422-A451 HydrophobicContact CD2-CB 4.38Å; Y422-A451 HydrophobicContact CE1-CB 3.43Å; Y422-A451 VanDerWaalsContact CE1-CB 3.43Å; Y422-A451 HydrophobicContact CE2-CB 4.22Å; Y422-A451 HydrophobicContact CG-CB 4.11Å
423K79.9Confident86.9Confident200 Ų20076.1 Ų76.187%0.8741%0.409SS*.  trans-91.416.1-173.2-53.8-176-176.71770115.1G421G421-K423 WeakPolarHBondContact O-CG 3.18Å; G421-K423 PolarHBondContact O-N 2.79Å
424G74.1Confident87Confident25 Ų2569.8 Ų69.826%0.25838%0.378SS..SBendtrans-81.1-166.717900000113.9Y422 Q426Y422-G424 VanDerWaalsContact CE1-CA 3.44Å; Y422-G424 PolarHBondContact O-N 2.75Å; G424-Q426 PolarHBondContact O-N 2.98Å
425P76.6Confident87.2Confident113 Ų11365.4 Ų65.473%0.73436%0.357SS*.SBendtrans-54.8122.5176.4-24.134.3000111.1P427P425-P427 WeakPolarHBondContact O-CD 3.29Å
426Q69.4Low87.3Confident145 Ų14564.6 Ų64.668%0.67836%0.357SS*.PPolyproline II helixtrans-59.6116.9-170.6-70.2-74.2-40.700111.8G424 Y447G424-Q426 PolarHBondContact O-N 2.98Å; Q426-Y447 VanDerWaalsContact CD-OH 3.3Å; Q426-Y447 PolarHBondContact NE2-OH 2.89Å; Q426-Y447 VanDerWaalsContact NE2-OH 3.11Å; Q426-Y447 PolarHBondContact OE1-OH 3.28Å
427P75Confident87.4Confident19 Ų1964.5 Ų64.512%0.12336%0.356CS..PPolyproline II helixtrans-56155.6163.9-26.537.5000113.4P425 V429 Y447 V450P425-P427 WeakPolarHBondContact O-CD 3.29Å; P427-V429 PolarHBondContact O-N 3.43Å; P427-V429 VanDerWaalsContact O-N 3.11Å; P427-Y447 HydrophobicContact CB-CD2 4.18Å; P427-Y447 HydrophobicContact CB-CE2 4.31Å; P427-Y447 VanDerWaalsContact CD-CE2 3.47Å; P427-Y447 VanDerWaalsContact CD-CZ 3.46Å; P427-Y447 HydrophobicContact CG-CD1 4.3Å; P427-Y447 HydrophobicContact CG-CD2 3.96Å; P427-Y447 HydrophobicContact CG-CE1 4.27Å; P427-Y447 HydrophobicContact CG-CE2 3.92Å; P427-Y447 HydrophobicContact CG-CG 4.15Å; P427-V450 HydrophobicContact CB-CB 4.12Å; P427-V450 HydrophobicContact CB-CG1 3.76Å; P427-V450 HydrophobicContact CG-CB 4.29Å; P427-V450 HydrophobicContact CG-CG1 4.11Å
428T78.2Confident87.4Confident113 Ų11363.1 Ų63.169%0.69335%0.35SS*.SBendtrans-63.5-4.9168.645.40000114.8E391E391-T428 PolarHBondContact OE1-OG1 3.46Å
429V85.1Confident87.3Confident32 Ų3270.5 Ų70.519%0.19437%0.37CS..SBendtrans-111.3142.5-170.9-179.20000108.8P427 L433 I446 Y447 V450P427-V429 PolarHBondContact O-N 3.43Å; P427-V429 VanDerWaalsContact O-N 3.11Å; V429-L433 HydrophobicContact CG1-CB 4.35Å; V429-L433 HydrophobicContact CG1-CD1 3.71Å; V429-I446 HydrophobicContact CG1-CB 4.24Å; V429-I446 HydrophobicContact CG1-CG2 4.01Å; V429-Y447 VanDerWaalsContact O-CD2 3.27Å; V429-Y447 WeakPolarHBondContact O-CD2 3.5Å; V429-V450 HydrophobicContact CB-CG2 4.4Å; V429-V450 HydrophobicContact CG2-CG2 3.9Å
430K87.9Confident87.3Confident142 Ų14267.9 Ų67.962%0.61735%0.354SS*.  trans-68145.7178.6-50.1-173174.4-169.30112.5D432 L433K430-D432 VanDerWaalsContact C-N 3.34Å; K430-D432 WeakPolarHBondContact CB-OD1 3.22Å; K430-D432 PolarHBondContact O-N 3.18Å; K430-L433 HydrophobicContact CB-CD1 3.94Å; K430-L433 HydrophobicContact CB-CG 4.1Å; K430-L433 HydrophobicContact CG-CD1 4.31Å; K430-L433 PolarHBondContact O-N 2.98Å
431P88.9Confident87.4Confident47 Ų4768.6 Ų68.631%0.30536%0.364SS..THydrogen-bonded Turntrans-73.3-18.4-173.729.7-36.5000115P419 S420 L433 Y447P419-P431 HydrophobicContact CB-CB 4.21Å; P419-P431 HydrophobicContact CB-CG 4.35Å; S420-P431 PolarHBondContact N-O 2.85Å; P431-L433 VanDerWaalsContact C-N 3.32Å; P431-Y447 HydrophobicContact CB-CD2 3.82Å; P431-Y447 HydrophobicContact CB-CE2 3.98Å; P431-Y447 HydrophobicContact CB-CG 4.21Å
432D90.9Very high87.7Confident86 Ų8670.3 Ų70.346%0.4636%0.364SS..THydrogen-bonded Turntrans-76-14.2175.659.6-69.1000113.9K430 V434K430-D432 VanDerWaalsContact C-N 3.34Å; K430-D432 WeakPolarHBondContact CB-OD1 3.22Å; K430-D432 PolarHBondContact O-N 3.18Å; D432-V434 PolarHBondContact O-N 2.83Å
433L93.6Very high88.1Confident33 Ų3368.5 Ų68.517%0.17336%0.359CS..  trans-78.9120.9-170.6-67.4173.7000111.7K400 V429 K430 P431 H445 I446K400-L433 HydrophobicContact CD-CD2 4.46Å; V429-L433 HydrophobicContact CG1-CB 4.35Å; V429-L433 HydrophobicContact CG1-CD1 3.71Å; K430-L433 HydrophobicContact CB-CD1 3.94Å; K430-L433 HydrophobicContact CB-CG 4.1Å; K430-L433 HydrophobicContact CG-CD1 4.31Å; K430-L433 PolarHBondContact O-N 2.98Å; P431-L433 VanDerWaalsContact C-N 3.32Å; L433-H445 CarbonylContact O-C 3.51Å; L433-H445 WeakPolarHBondContact O-CA 3.22Å; L433-I446 HydrophobicContact CB-CB 4.45Å; L433-I446 HydrophobicContact CB-CD1 4.24Å; L433-I446 HydrophobicContact CB-CG1 4.42Å; L433-I446 WeakPolarHBondContact O-CG1 3.39Å; L433-I446 PolarHBondContact O-N 3.35Å
434V96.1Very high88.9Confident4 Ų459 Ų592%0.02432%0.318CS..EExtended strand (participates in β ladder)trans-104.8141.5178176.40000112.1V401 P404 L416 D432 I443 Y444V401-V434 HydrophobicContact CB-CB 4.38Å; V401-V434 HydrophobicContact CB-CG1 4.03Å; V401-V434 HydrophobicContact CG2-CG1 4.14Å; V401-V434 PolarHBondContact N-O 3.42Å; P404-V434 HydrophobicContact CB-CB 4.31Å; P404-V434 HydrophobicContact CB-CG1 4.16Å; P404-V434 HydrophobicContact CB-CG2 4.12Å; P404-V434 HydrophobicContact CG-CG2 4.5Å; L416-V434 HydrophobicContact CB-CG2 4.34Å; L416-V434 HydrophobicContact CD2-CG1 4.08Å; L416-V434 HydrophobicContact CD2-CG2 4.21Å; L416-V434 VanDerWaalsContact O-CG2 3.25Å; L416-V434 WeakPolarHBondContact O-CG2 3.23Å; D432-V434 PolarHBondContact O-N 2.83Å; V434-I443 HydrophobicContact CG1-CG2 3.23Å; V434-Y444 WeakPolarHBondContact CA-O 3.17Å
435G95.2Very high89.9Confident0 Ų057.9 Ų57.90%031%0.305CS..EExtended strand (participates in β ladder)trans-137.2142.2-179.800000113.2Q399 I443 Y444Q399-G435 CarbonylContact O-C 3.6Å; Q399-G435 WeakPolarHBondContact O-CA 3.42Å; G435-I443 WeakPolarHBondContact O-CA 3.34Å; G435-Y444 PolarHBondContact N-O 2.87Å; G435-Y444 PolarHBondContact O-N 2.69Å
436K96.5Very high90.7Very high83 Ų8353.6 Ų53.636%0.36128%0.276SS..EExtended strand (participates in β ladder)trans-102.4129178.4177.8165-174.7171.70110L398 Q399 V401 G441 I443L398-K436 CarbonylContact C-O 2.91Å; L398-K436 WeakPolarHBondContact CA-O 3.31Å; Q399-K436 PolarHBondContact N-O 2.82Å; Q399-K436 PolarHBondContact O-N 2.98Å; V401-K436 HydrophobicContact CG2-CB 3.77Å; K436-G441 VanDerWaalsContact CE-O 3.27Å; K436-G441 WeakPolarHBondContact CE-O 3.35Å; K436-G441 WeakPolarHBondContact CG-O 3.44Å; K436-I443 HydrophobicContact CB-CG1 4.08Å; K436-I443 HydrophobicContact CD-CD1 4.26Å; K436-I443 HydrophobicContact CD-CG1 4.29Å; K436-I443 HydrophobicContact CG-CG1 4.08Å
437L95.6Very high91.8Very high1 Ų146.9 Ų46.91%0.00525%0.245CC..EExtended strand (participates in β ladder)trans-72.9126.8176.9-65.8-177000110.9L398 R439 G441 H442 Y444 L449 L462 C464 Y471L398-L437 HydrophobicContact CD1-CD2 3.49Å; L398-L437 VanDerWaalsContact CD1-CD2 3.49Å; L398-L437 HydrophobicContact CG-CD2 3.99Å; L437-R439 PolarHBondContact O-N 2.98Å; L437-G441 WeakPolarHBondContact O-CA 3.24Å; L437-G441 PolarHBondContact O-N 3.31Å; L437-H442 PolarHBondContact N-O 2.91Å; L437-Y444 HydrophobicContact CD1-CD2 4.35Å; L437-Y444 HydrophobicContact CD1-CE2 3.69Å; L437-Y444 HydrophobicContact CG-CD2 4.33Å; L437-Y444 HydrophobicContact CG-CE2 4.08Å; L437-L449 HydrophobicContact CD2-CD1 4.23Å; L437-L462 HydrophobicContact CD2-CD2 3.89Å; L437-C464 HydrophobicContact CD1-CB 3.62Å; L437-Y471 HydrophobicContact CB-CE2 4.18Å; L437-Y471 WeakPolarHBondContact CB-OH 3.45Å; L437-Y471 HydrophobicContact CD1-CE2 4.08Å
438S93.5Very high92.7Very high54 Ų5446.1 Ų46.138%0.37824%0.24SC..THydrogen-bonded Turntrans-69.1-19.3-16062.70000117.1Y397Y397-S438 WeakPolarHBondContact O-CB 3.18Å; Y397-S438 PolarHBondContact O-N 3.37Å; Y397-S438 PolarHBondContact O-OG 3.05Å
439R91.8Very high93.4Very high188 Ų18840.7 Ų40.771%0.70921%0.207SC*.THydrogen-bonded Turntrans-103.1-41.1179.6-61.6172.769.2-163.45.8112.9L437 I470 Y471L437-R439 PolarHBondContact O-N 2.98Å; R439-I470 PolarHBondContact NH1-O 3.24Å; R439-Y471 WeakPolarHBondContact CA-OH 3.34Å; R439-Y471 HydrophobicContact CB-CE1 3.79Å; R439-Y471 WeakPolarHBondContact CB-OH 3.47Å; R439-Y471 HydrophobicContact CG-CD1 4.38Å; R439-Y471 HydrophobicContact CG-CE1 3.68Å; R439-Y471 PolarHBondContact N-OH 3.4Å
440C94.3Very high93.7Very high29 Ų2939.2 Ų39.220%0.19620%0.198CC..THydrogen-bonded Turntrans-104.80.8-171.668.70000113.8H442 C467 T469 Y471C440-H442 PolarHBondContact O-N 3.34Å; C440-H442 PolarHBondContact O-ND1 2.94Å; C440-C467 VanDerWaalsContact CB-SG 3.53Å; C440-C467 VanDerWaalsContact SG-SG 3.68Å; C440-T469 HydrophobicContact CB-CG2 4.29Å; C440-Y471 PolarHBondContact N-OH 2.72Å; C440-Y471 PolarHBondContact SG-OH 2.85Å
441G95.1Very high93.8Very high29 Ų2932.8 Ų32.830%0.29917%0.171SC..  trans71-14.3170.300000117.5K436 L437 I443K436-G441 VanDerWaalsContact CE-O 3.27Å; K436-G441 WeakPolarHBondContact CE-O 3.35Å; K436-G441 WeakPolarHBondContact CG-O 3.44Å; L437-G441 WeakPolarHBondContact O-CA 3.24Å; L437-G441 PolarHBondContact O-N 3.31Å; G441-I443 WeakPolarHBondContact O-CG1 3.47Å
442H96.2Very high93.9Very high63 Ų6333.4 Ų33.429%0.29217%0.17SC..  trans-60.4144.7179.1-65.881.1000112.4L437 C440 Y444 T466 C467L437-H442 PolarHBondContact N-O 2.91Å; C440-H442 PolarHBondContact O-N 3.34Å; C440-H442 PolarHBondContact O-ND1 2.94Å; H442-Y444 HydrophobicContact CB-CE2 3.76Å; H442-Y444 WeakPolarHBondContact CB-OH 3.46Å; H442-T466 VanDerWaalsContact CD2-CB 3.43Å; H442-T466 WeakPolarHBondContact CD2-CB 3.27Å; H442-T466 WeakPolarHBondContact NE2-CG2 3.44Å; H442-C467 VanDerWaalsContact CE1-SG 3.53Å
443I96.9Very high93.8Very high33 Ų3329.8 Ų29.817%0.16915%0.15CC..EExtended strand (participates in β ladder)trans-123.1137.5-167.7-52.7-175.9000110.2V401 P405 L416 V434 G435 K436 G441V401-I443 HydrophobicContact CG2-CG2 4.2Å; P405-I443 HydrophobicContact CG-CD1 4.12Å; L416-I443 HydrophobicContact CD1-CB 4.07Å; L416-I443 HydrophobicContact CD1-CG2 3.8Å; L416-I443 HydrophobicContact CD2-CG2 4.31Å; V434-I443 HydrophobicContact CG1-CG2 3.23Å; G435-I443 WeakPolarHBondContact O-CA 3.34Å; K436-I443 HydrophobicContact CB-CG1 4.08Å; K436-I443 HydrophobicContact CD-CD1 4.26Å; K436-I443 HydrophobicContact CD-CG1 4.29Å; K436-I443 HydrophobicContact CG-CG1 4.08Å; G441-I443 WeakPolarHBondContact O-CG1 3.47Å
444Y96.4Very high93.5Very high1 Ų130.9 Ų30.90%0.00416%0.156CC..EExtended strand (participates in β ladder)trans-148.4161.2-178.7-49.4-83.7000110.6I411 V434 G435 L437 H442 I446 L449 C464 P465 T466I411-Y444 HydrophobicContact CD1-CD1 3.57Å; I411-Y444 HydrophobicContact CD1-CE1 4.26Å; I411-Y444 HydrophobicContact CD1-CG 3.82Å; I411-Y444 HydrophobicContact CG1-CD1 3.73Å; I411-Y444 HydrophobicContact CG1-CE1 4.17Å; I411-Y444 HydrophobicContact CG1-CG 4.48Å; V434-Y444 WeakPolarHBondContact CA-O 3.17Å; G435-Y444 PolarHBondContact N-O 2.87Å; G435-Y444 PolarHBondContact O-N 2.69Å; L437-Y444 HydrophobicContact CD1-CD2 4.35Å; L437-Y444 HydrophobicContact CD1-CE2 3.69Å; L437-Y444 HydrophobicContact CG-CD2 4.33Å; L437-Y444 HydrophobicContact CG-CE2 4.08Å; H442-Y444 HydrophobicContact CB-CE2 3.76Å; H442-Y444 WeakPolarHBondContact CB-OH 3.46Å; Y444-I446 PolarHBondContact O-N 2.97Å; Y444-L449 HydrophobicContact CD2-CD1 3.88Å; Y444-L449 HydrophobicContact CD2-CD2 4.1Å; Y444-L449 HydrophobicContact CD2-CG 4.29Å; Y444-L449 HydrophobicContact CG-CD1 4.25Å; Y444-L449 HydrophobicContact CG-CD2 4.29Å; Y444-L449 HydrophobicContact CG-CG 4.31Å; Y444-C464 PolarHBondContact OH-SG 2.86Å; Y444-P465 HydrophobicContact CE1-CB 4.23Å; Y444-P465 HydrophobicContact CE1-CG 4.06Å; Y444-T466 WeakPolarHBondContact OH-CB 3.45Å; Y444-T466 PolarHBondContact OH-N 3.45Å; Y444-T466 PolarHBondContact OH-OG1 3.17Å
445H95.1Very high92.9Very high0 Ų036.3 Ų36.30%019%0.185CC..EExtended strand (participates in β ladder)trans-59130159.9-53.4100.8000109.4C409 R415 A418 L433 Y447 C448 L449C409-H445 VanDerWaalsContact CB-CE1 3.44Å; C409-H445 WeakPolarHBondContact CB-CE1 3.44Å; C409-H445 WeakPolarHBondContact CB-ND1 3.44Å; C409-H445 PolarHBondContact SG-N 2.81Å; C409-H445 PolarHBondContact SG-ND1 2.71Å; R415-H445 PolarHBondContact O-CE1 3.03Å; R415-H445 PolarHBondContact O-NE2 2.73Å; A418-H445 PolarHBondContact O-NE2 3.2Å; L433-H445 CarbonylContact O-C 3.51Å; L433-H445 WeakPolarHBondContact O-CA 3.22Å; H445-Y447 PolarHBondContact O-N 2.92Å; H445-C448 HydrophobicContact CB-CB 4.22Å; H445-C448 WeakPolarHBondContact O-CB 3.39Å; H445-C448 PolarHBondContact O-N 3.21Å; H445-C448 VanDerWaalsContact O-N 3.09Å; H445-L449 PolarHBondContact O-N 2.89Å
446I94.1Very high92.4Very high23 Ų2338.3 Ų38.312%0.11821%0.205CC..Hα-helixtrans-58.8-38.2175-55.4-174.9000109.3L394 L398 V429 L433 Y444 C448 L449 V450L394-I446 HydrophobicContact CD1-CG2 4.11Å; L398-I446 HydrophobicContact CD2-CD1 4.47Å; L398-I446 HydrophobicContact CD2-CG1 4.03Å; L398-I446 HydrophobicContact CD2-CG2 4.23Å; V429-I446 HydrophobicContact CG1-CB 4.24Å; V429-I446 HydrophobicContact CG1-CG2 4.01Å; L433-I446 HydrophobicContact CB-CB 4.45Å; L433-I446 HydrophobicContact CB-CD1 4.24Å; L433-I446 HydrophobicContact CB-CG1 4.42Å; L433-I446 WeakPolarHBondContact O-CG1 3.39Å; L433-I446 PolarHBondContact O-N 3.35Å; Y444-I446 PolarHBondContact O-N 2.97Å; I446-C448 PolarHBondContact O-N 3.36Å; I446-L449 CarbonylContact O-C 3.53Å; I446-L449 PolarHBondContact O-N 2.96Å; I446-V450 HydrophobicContact CG2-CG2 4.39Å; I446-V450 WeakPolarHBondContact O-CG2 3.32Å; I446-V450 PolarHBondContact O-N 2.88Å
447Y92.4Very high91.7Very high5 Ų537.2 Ų37.22%0.0220%0.204CC..Hα-helixtrans-51.6-48172.6-171.4-81.8000112.9S420 Y422 Q426 P427 V429 P431 H445 L449 V450 A451S420-Y447 VanDerWaalsContact OG-CD1 3.22Å; S420-Y447 WeakPolarHBondContact OG-CD1 3.45Å; Y422-Y447 HydrophobicContact CD1-CD1 4.47Å; Y422-Y447 AromaticContact CD1-CE1 3.84Å; Y422-Y447 HydrophobicContact CD1-CE1 3.84Å; Y422-Y447 HydrophobicContact CG-CE1 4.34Å; Y422-Y447 WeakPolarHBondContact O-CE1 3.25Å; Y422-Y447 PolarHBondContact O-OH 3.4Å; Q426-Y447 VanDerWaalsContact CD-OH 3.3Å; Q426-Y447 PolarHBondContact NE2-OH 2.89Å; Q426-Y447 VanDerWaalsContact NE2-OH 3.11Å; Q426-Y447 PolarHBondContact OE1-OH 3.28Å; P427-Y447 HydrophobicContact CB-CD2 4.18Å; P427-Y447 HydrophobicContact CB-CE2 4.31Å; P427-Y447 VanDerWaalsContact CD-CE2 3.47Å; P427-Y447 VanDerWaalsContact CD-CZ 3.46Å; P427-Y447 HydrophobicContact CG-CD1 4.3Å; P427-Y447 HydrophobicContact CG-CD2 3.96Å; P427-Y447 HydrophobicContact CG-CE1 4.27Å; P427-Y447 HydrophobicContact CG-CE2 3.92Å; P427-Y447 HydrophobicContact CG-CG 4.15Å; V429-Y447 VanDerWaalsContact O-CD2 3.27Å; V429-Y447 WeakPolarHBondContact O-CD2 3.5Å; P431-Y447 HydrophobicContact CB-CD2 3.82Å; P431-Y447 HydrophobicContact CB-CE2 3.98Å; P431-Y447 HydrophobicContact CB-CG 4.21Å; H445-Y447 PolarHBondContact O-N 2.92Å; Y447-L449 PolarHBondContact O-N 3.14Å; Y447-V450 PolarHBondContact O-N 3.03Å; Y447-A451 PolarHBondContact O-N 2.78Å
448C92.9Very high91.2Very high2 Ų240.7 Ų40.71%0.01422%0.219CC..Hα-helixtrans-62.6-39.4175-72.60000112.6I411 S420 H445 I446 A451 M452I411-C448 HydrophobicContact CB-CB 3.87Å; I411-C448 HydrophobicContact CD1-CB 3.7Å; I411-C448 HydrophobicContact CG1-CB 4.38Å; I411-C448 HydrophobicContact CG2-CB 3.82Å; S420-C448 PolarHBondContact OG-SG 2.74Å; H445-C448 HydrophobicContact CB-CB 4.22Å; H445-C448 WeakPolarHBondContact O-CB 3.39Å; H445-C448 PolarHBondContact O-N 3.21Å; H445-C448 VanDerWaalsContact O-N 3.09Å; I446-C448 PolarHBondContact O-N 3.36Å; C448-A451 PolarHBondContact O-N 3.21Å; C448-M452 WeakPolarHBondContact O-CB 3.18Å; C448-M452 PolarHBondContact O-N 3.21Å
449L92.8Very high90.8Very high0 Ų039.8 Ų39.80%021%0.209CC..Hα-helixtrans-72.2-34.4178.3-69.5172.4000112.6L394 L398 I411 L437 Y444 H445 I446 Y447 M452 Y453 P465L394-L449 HydrophobicContact CD2-CB 3.86Å; L398-L449 HydrophobicContact CD1-CD1 4.37Å; L398-L449 HydrophobicContact CD2-CD1 3.76Å; L398-L449 HydrophobicContact CG-CD1 4.29Å; I411-L449 HydrophobicContact CD1-CD2 3.69Å; I411-L449 HydrophobicContact CD1-CG 4.08Å; L437-L449 HydrophobicContact CD2-CD1 4.23Å; Y444-L449 HydrophobicContact CD2-CD1 3.88Å; Y444-L449 HydrophobicContact CD2-CD2 4.1Å; Y444-L449 HydrophobicContact CD2-CG 4.29Å; Y444-L449 HydrophobicContact CG-CD1 4.25Å; Y444-L449 HydrophobicContact CG-CD2 4.29Å; Y444-L449 HydrophobicContact CG-CG 4.31Å; H445-L449 PolarHBondContact O-N 2.89Å; I446-L449 CarbonylContact O-C 3.53Å; I446-L449 PolarHBondContact O-N 2.96Å; Y447-L449 PolarHBondContact O-N 3.14Å; L449-M452 HydrophobicContact CD2-CE 3.71Å; L449-Y453 VanDerWaalsContact O-CB 3.31Å; L449-Y453 WeakPolarHBondContact O-CB 3.15Å; L449-Y453 PolarHBondContact O-N 3.03Å; L449-P465 HydrophobicContact CD2-CG 4.49Å
450V91.3Very high90.6Very high1 Ų131 Ų311%0.00618%0.178CC..Hα-helixtrans-60.9-50169.4176.90000109.8P390 L394 P427 V429 I446 Y447 Y453 N454P390-V450 HydrophobicContact CB-CG1 3.91Å; P390-V450 HydrophobicContact CB-CG2 4.4Å; P390-V450 HydrophobicContact CG-CG1 4.17Å; L394-V450 HydrophobicContact CD1-CB 4.24Å; L394-V450 HydrophobicContact CD1-CG2 3.26Å; P427-V450 HydrophobicContact CB-CB 4.12Å; P427-V450 HydrophobicContact CB-CG1 3.76Å; P427-V450 HydrophobicContact CG-CB 4.29Å; P427-V450 HydrophobicContact CG-CG1 4.11Å; V429-V450 HydrophobicContact CB-CG2 4.4Å; V429-V450 HydrophobicContact CG2-CG2 3.9Å; I446-V450 HydrophobicContact CG2-CG2 4.39Å; I446-V450 WeakPolarHBondContact O-CG2 3.32Å; I446-V450 PolarHBondContact O-N 2.88Å; Y447-V450 PolarHBondContact O-N 3.03Å; V450-Y453 PolarHBondContact O-N 3.39Å; V450-N454 WeakPolarHBondContact CG1-ND2 3.36Å; V450-N454 VanDerWaalsContact O-CB 3.26Å; V450-N454 WeakPolarHBondContact O-CB 3.37Å; V450-N454 PolarHBondContact O-N 3.28Å
451A90.3Very high90.5Very high6 Ų630.1 Ų30.15%0.0517%0.172CC..Hα-helixtrans-59.6-47.4179.400000111.9Y422 Y447 C448 N454 N455Y422-A451 HydrophobicContact CD1-CB 3.63Å; Y422-A451 HydrophobicContact CD2-CB 4.38Å; Y422-A451 HydrophobicContact CE1-CB 3.43Å; Y422-A451 VanDerWaalsContact CE1-CB 3.43Å; Y422-A451 HydrophobicContact CE2-CB 4.22Å; Y422-A451 HydrophobicContact CG-CB 4.11Å; Y447-A451 PolarHBondContact O-N 2.78Å; C448-A451 PolarHBondContact O-N 3.21Å; A451-N454 PolarHBondContact O-N 3.36Å; A451-N455 VanDerWaalsContact O-CG 3.29Å; A451-N455 PolarHBondContact O-N 3.43Å; A451-N455 VanDerWaalsContact O-N 3.07Å; A451-N455 PolarHBondContact O-ND2 2.86Å; A451-N455 VanDerWaalsContact O-ND2 3.12Å
452M90.7Very high90.4Very high61 Ų6129 Ų2930%0.316%0.159SC..Hα-helixtrans-59.2-49176.6-176.7-172.37300112.1C448 L449 N454 N455 G456 L462 Q463 P465C448-M452 WeakPolarHBondContact O-CB 3.18Å; C448-M452 PolarHBondContact O-N 3.21Å; L449-M452 HydrophobicContact CD2-CE 3.71Å; M452-N454 VanDerWaalsContact C-N 3.31Å; M452-N454 PolarHBondContact O-N 2.9Å; M452-N455 PolarHBondContact O-N 3.25Å; M452-G456 PolarHBondContact O-N 2.98Å; M452-L462 HydrophobicContact CE-CD1 3.61Å; M452-Q463 WeakPolarHBondContact CE-O 3.46Å; M452-P465 HydrophobicContact CE-CG 4.27Å; M452-P465 HydrophobicContact SD-CG 3.7Å
453Y89.9Confident90.2Very high10 Ų1028.7 Ų28.74%0.03916%0.158CC..Hα-helixtrans-63.9-37177.5176.3-95.2000111.7K388 P390 V393 L449 V450 N455 G456 K458 G460 S461 L462K388-Y453 WeakPolarHBondContact O-CE1 3.41Å; K388-Y453 PolarHBondContact O-OH 3.18Å; P390-Y453 HydrophobicContact CB-CD1 3.91Å; P390-Y453 HydrophobicContact CB-CE1 4.28Å; P390-Y453 HydrophobicContact CG-CD1 3.88Å; P390-Y453 HydrophobicContact CG-CE1 4.08Å; V393-Y453 HydrophobicContact CB-CE2 4.41Å; V393-Y453 HydrophobicContact CG1-CD2 4.28Å; V393-Y453 HydrophobicContact CG1-CE2 4.05Å; V393-Y453 HydrophobicContact CG2-CE1 4.47Å; V393-Y453 HydrophobicContact CG2-CE2 4.04Å; L449-Y453 VanDerWaalsContact O-CB 3.31Å; L449-Y453 WeakPolarHBondContact O-CB 3.15Å; L449-Y453 PolarHBondContact O-N 3.03Å; V450-Y453 PolarHBondContact O-N 3.39Å; Y453-N455 VanDerWaalsContact C-N 3.27Å; Y453-N455 PolarHBondContact O-N 2.98Å; Y453-G456 PolarHBondContact O-N 3.19Å; Y453-G456 VanDerWaalsContact O-N 3.07Å; Y453-K458 HydrophobicContact CE1-CB 4.05Å; Y453-K458 HydrophobicContact CE1-CG 4.3Å; Y453-K458 VanDerWaalsContact OH-C 3.24Å; Y453-K458 WeakPolarHBondContact OH-CA 3.18Å; Y453-K458 PolarHBondContact OH-O 3.15Å; Y453-K458 VanDerWaalsContact OH-O 3.09Å; Y453-G460 PolarHBondContact OH-N 3.49Å; Y453-S461 WeakPolarHBondContact CD2-O 3.27Å; Y453-S461 VanDerWaalsContact CE2-O 3.31Å; Y453-S461 WeakPolarHBondContact CE2-O 3.41Å; Y453-L462 HydrophobicContact CD2-CD1 4.47Å
454N86.4Confident90Very high56 Ų5627.1 Ų27.130%0.29915%0.15SC..Hα-helixtrans-69.1-20.2177.1-93.4-38.1000114.6V450 A451 M452 K458V450-N454 WeakPolarHBondContact CG1-ND2 3.36Å; V450-N454 VanDerWaalsContact O-CB 3.26Å; V450-N454 WeakPolarHBondContact O-CB 3.37Å; V450-N454 PolarHBondContact O-N 3.28Å; A451-N454 PolarHBondContact O-N 3.36Å; M452-N454 VanDerWaalsContact C-N 3.31Å; M452-N454 PolarHBondContact O-N 2.9Å; N454-K458 WeakPolarHBondContact O-CE 3.3Å; N454-K458 PolarHBondContact O-NZ 2.78Å; N454-K458 PolarHBondContact OD1-NZ 2.84Å
455N84.1Confident89.8Confident118 Ų11828.4 Ų28.463%0.63116%0.158SC*.THydrogen-bonded Turntrans-91.7-3.5172.2-62.7-30.5000112.5A451 M452 Y453A451-N455 VanDerWaalsContact O-CG 3.29Å; A451-N455 PolarHBondContact O-N 3.43Å; A451-N455 VanDerWaalsContact O-N 3.07Å; A451-N455 PolarHBondContact O-ND2 2.86Å; A451-N455 VanDerWaalsContact O-ND2 3.12Å; M452-N455 PolarHBondContact O-N 3.25Å; Y453-N455 VanDerWaalsContact C-N 3.27Å; Y453-N455 PolarHBondContact O-N 2.98Å
456G84.3Confident89.5Confident41 Ų4131.6 Ų31.642%0.42318%0.178SC..THydrogen-bonded Turntrans-95.2-171.1174.500000113.9M452 Y453 K458M452-G456 PolarHBondContact O-N 2.98Å; Y453-G456 PolarHBondContact O-N 3.19Å; Y453-G456 VanDerWaalsContact O-N 3.07Å; G456-K458 VanDerWaalsContact C-N 3.28Å; G456-K458 WeakPolarHBondContact O-CG 3.46Å; G456-K458 PolarHBondContact O-N 2.55Å
457N81.1Confident89.2Confident61 Ų6133 Ų3333%0.32619%0.189SC..THydrogen-bonded Turntrans-73.9-8-178.768.5-17.3000115.2D459 T475 T477N457-D459 VanDerWaalsContact C-N 3.29Å; N457-D459 PolarHBondContact ND2-OD2 2.81Å; N457-D459 PolarHBondContact O-N 2.87Å; N457-T475 PolarHBondContact ND2-O 2.81Å; N457-T477 HydrophobicContact CB-CG2 4.23Å
458K85.8Confident89.1Confident74 Ų7439 Ų3932%0.32222%0.215SC..  trans5634.1176.8-41.6-168.9-166.7-158.80115.1G387 K388 Y453 N454 G456 G460G387-K458 CarbonylContact C-O 3.58Å; G387-K458 WeakPolarHBondContact CA-O 3.45Å; K388-K458 PolarHBondContact N-O 2.94Å; K388-K458 VanDerWaalsContact N-O 3.11Å; Y453-K458 HydrophobicContact CE1-CB 4.05Å; Y453-K458 HydrophobicContact CE1-CG 4.3Å; Y453-K458 VanDerWaalsContact OH-C 3.24Å; Y453-K458 WeakPolarHBondContact OH-CA 3.18Å; Y453-K458 PolarHBondContact OH-O 3.15Å; Y453-K458 VanDerWaalsContact OH-O 3.09Å; N454-K458 WeakPolarHBondContact O-CE 3.3Å; N454-K458 PolarHBondContact O-NZ 2.78Å; N454-K458 PolarHBondContact OD1-NZ 2.84Å; G456-K458 VanDerWaalsContact C-N 3.28Å; G456-K458 WeakPolarHBondContact O-CG 3.46Å; G456-K458 PolarHBondContact O-N 2.55Å; K458-G460 PolarHBondContact O-N 3.07Å
459D85.6Confident89Confident34 Ų3440.9 Ų40.918%0.18223%0.226CC..SBendtrans-75-5.5-176.465.27.7000115.4N457 S461 T475N457-D459 VanDerWaalsContact C-N 3.29Å; N457-D459 PolarHBondContact ND2-OD2 2.81Å; N457-D459 PolarHBondContact O-N 2.87Å; D459-S461 WeakPolarHBondContact OD1-CA 3.4Å; D459-S461 VanDerWaalsContact OD1-CB 3.22Å; D459-S461 WeakPolarHBondContact OD1-CB 3.42Å; D459-S461 PolarHBondContact OD1-N 2.88Å; D459-S461 PolarHBondContact OD1-OG 3.11Å; D459-S461 PolarHBondContact OD2-OG 3.15Å; D459-T475 WeakPolarHBondContact CB-OG1 3.41Å; D459-T475 WeakPolarHBondContact OD2-CA 3.46Å; D459-T475 PolarHBondContact OD2-N 3.04Å; D459-T475 PolarHBondContact OD2-OG1 2.86Å
460G87.9Confident88.9Confident4 Ų441.9 Ų41.94%0.04123%0.232CC..SBendtrans918.5-174.900000114.9Y397 Y453 K458Y397-G460 PolarHBondContact OH-O 2.85Å; Y453-G460 PolarHBondContact OH-N 3.49Å; K458-G460 PolarHBondContact O-N 3.07Å
461S91.7Very high89Confident11 Ų1142 Ų428%0.07723%0.232CC..  trans-96.3163.1164.476.90000111.9Y453 D459 Y471Y453-S461 WeakPolarHBondContact CD2-O 3.27Å; Y453-S461 VanDerWaalsContact CE2-O 3.31Å; Y453-S461 WeakPolarHBondContact CE2-O 3.41Å; D459-S461 WeakPolarHBondContact OD1-CA 3.4Å; D459-S461 VanDerWaalsContact OD1-CB 3.22Å; D459-S461 WeakPolarHBondContact OD1-CB 3.42Å; D459-S461 PolarHBondContact OD1-N 2.88Å; D459-S461 PolarHBondContact OD1-OG 3.11Å; D459-S461 PolarHBondContact OD2-OG 3.15Å; S461-Y471 CarbonylContact C-O 3.56Å; S461-Y471 WeakPolarHBondContact CA-O 3.5Å; S461-Y471 WeakPolarHBondContact CB-O 3.35Å
462L91.9Very high89Confident4 Ų443.6 Ų43.62%0.02125%0.249CC..EExtended strand (participates in β ladder)trans-140.6131172.3-174.768.3000108.7V393 L394 Y397 L398 L437 M452 Y453 Y471V393-L462 HydrophobicContact CG1-CB 4.21Å; L394-L462 HydrophobicContact CD2-CD2 3.95Å; Y397-L462 HydrophobicContact CD2-CB 4.18Å; L398-L462 HydrophobicContact CD1-CD2 3.83Å; L437-L462 HydrophobicContact CD2-CD2 3.89Å; M452-L462 HydrophobicContact CE-CD1 3.61Å; Y453-L462 HydrophobicContact CD2-CD1 4.47Å; L462-Y471 PolarHBondContact N-O 2.9Å; L462-Y471 PolarHBondContact O-N 2.86Å
463Q92.4Very high89Confident57 Ų5744 Ų4427%0.26626%0.255SS..EExtended strand (participates in β ladder)trans-107.2129.1176.9-169.2156.923.100109.9M452 P465 K468 I470M452-Q463 WeakPolarHBondContact CE-O 3.46Å; Q463-P465 WeakPolarHBondContact O-CD 3.48Å; Q463-K468 WeakPolarHBondContact CG-O 3.34Å; Q463-K468 PolarHBondContact NE2-O 2.87Å; Q463-I470 HydrophobicContact CB-CG1 4.33Å; Q463-I470 HydrophobicContact CG-CG1 3.95Å
464C93Very high89.1Confident1 Ų145.4 Ų45.41%0.00726%0.261CS..  trans-64.5124.5177.6172.70000110.7L437 Y444 T466 C467 K468 T469L437-C464 HydrophobicContact CD1-CB 3.62Å; Y444-C464 PolarHBondContact OH-SG 2.86Å; C464-T466 VanDerWaalsContact C-N 3.31Å; C464-T466 PolarHBondContact O-N 2.83Å; C464-C467 PolarHBondContact SG-N 2.98Å; C464-C467 PolarHBondContact SG-SG 2.94Å; C464-K468 WeakPolarHBondContact O-CA 3.36Å; C464-K468 PolarHBondContact O-N 3.47Å; C464-T469 PolarHBondContact N-O 2.78Å
465P91.3Very high89.3Confident28 Ų2844.8 Ų44.818%0.18226%0.259CS..THydrogen-bonded Turntrans-55.1-42.5177.6-28.434.2000113.9I411 Y444 L449 M452 Q463 K468I411-P465 HydrophobicContact CD1-CG 3.89Å; I411-P465 HydrophobicContact CG1-CB 4.34Å; I411-P465 HydrophobicContact CG1-CG 3.87Å; Y444-P465 HydrophobicContact CE1-CB 4.23Å; Y444-P465 HydrophobicContact CE1-CG 4.06Å; L449-P465 HydrophobicContact CD2-CG 4.49Å; M452-P465 HydrophobicContact CE-CG 4.27Å; M452-P465 HydrophobicContact SD-CG 3.7Å; Q463-P465 WeakPolarHBondContact O-CD 3.48Å; P465-K468 WeakPolarHBondContact O-CE 3.4Å; P465-K468 PolarHBondContact O-NZ 3.38Å
466T90.2Very high89.7Confident66 Ų6639.6 Ų39.641%0.40523%0.234SC..THydrogen-bonded Turntrans-78.9-66.4-172.8-46.20000111.3T410 H442 Y444 C464T410-T466 PolarHBondContact OG1-OG1 3.48Å; H442-T466 VanDerWaalsContact CD2-CB 3.43Å; H442-T466 WeakPolarHBondContact CD2-CB 3.27Å; H442-T466 WeakPolarHBondContact NE2-CG2 3.44Å; Y444-T466 WeakPolarHBondContact OH-CB 3.45Å; Y444-T466 PolarHBondContact OH-N 3.45Å; Y444-T466 PolarHBondContact OH-OG1 3.17Å; C464-T466 VanDerWaalsContact C-N 3.31Å; C464-T466 PolarHBondContact O-N 2.83Å
467C88.1Confident90.1Very high52 Ų5238.9 Ų38.935%0.35122%0.222SC..THydrogen-bonded Turntrans-96.37.9-173.570.30000115.3C440 H442 C464 T469C440-C467 VanDerWaalsContact CB-SG 3.53Å; C440-C467 VanDerWaalsContact SG-SG 3.68Å; H442-C467 VanDerWaalsContact CE1-SG 3.53Å; C464-C467 PolarHBondContact SG-N 2.98Å; C464-C467 PolarHBondContact SG-SG 2.94Å; C467-T469 PolarHBondContact O-N 3.09Å; C467-T469 PolarHBondContact SG-OG1 2.9Å
468K89.1Confident90.8Very high131 Ų13136 Ų3657%0.5721%0.206SC*.  trans586.1178.6-45.4-52.7-178.9-169.10116.5Q463 C464 P465 I470Q463-K468 WeakPolarHBondContact CG-O 3.34Å; Q463-K468 PolarHBondContact NE2-O 2.87Å; C464-K468 WeakPolarHBondContact O-CA 3.36Å; C464-K468 PolarHBondContact O-N 3.47Å; P465-K468 WeakPolarHBondContact O-CE 3.4Å; P465-K468 PolarHBondContact O-NZ 3.38Å; K468-I470 PolarHBondContact O-N 2.87Å
469T90.6Very high91.2Very high42 Ų4232.5 Ų32.526%0.25819%0.191SC..  trans-53128.3173.8-68.40000110.9C440 C464 C467 Y471C440-T469 HydrophobicContact CB-CG2 4.29Å; C464-T469 PolarHBondContact N-O 2.78Å; C467-T469 PolarHBondContact O-N 3.09Å; C467-T469 PolarHBondContact SG-OG1 2.9Å; T469-Y471 HydrophobicContact CG2-CD2 4.29Å; T469-Y471 HydrophobicContact CG2-CE2 3.69Å
470I92Very high91.6Very high22 Ų2233 Ų3311%0.11320%0.196CC..EExtended strand (participates in β ladder)trans-93.5137.9178.2-68.1165000110.6R439 Q463 K468 K474 A606 Q607R439-I470 PolarHBondContact NH1-O 3.24Å; Q463-I470 HydrophobicContact CB-CG1 4.33Å; Q463-I470 HydrophobicContact CG-CG1 3.95Å; K468-I470 PolarHBondContact O-N 2.87Å; I470-K474 HydrophobicContact CD1-CB 4.27Å; I470-K474 HydrophobicContact CD1-CD 3.71Å; I470-K474 HydrophobicContact CG1-CD 4.44Å; I470-K474 HydrophobicContact CG2-CB 4.03Å; I470-A606 WeakPolarHBondContact CD1-O 3.23Å; I470-Q607 VanDerWaalsContact CD1-C 3.49Å
471Y91.6Very high91.9Very high4 Ų433.5 Ų33.52%0.01620%0.201CC..EExtended strand (participates in β ladder)trans-115.7132.1173.7-66.2-101.8000109Y397 L437 R439 C440 S461 L462 T469Y397-Y471 HydrophobicContact CD1-CD1 4.07Å; Y397-Y471 HydrophobicContact CD1-CG 4.45Å; Y397-Y471 HydrophobicContact CG-CD1 4.02Å; Y397-Y471 HydrophobicContact CG-CG 4.16Å; L437-Y471 HydrophobicContact CB-CE2 4.18Å; L437-Y471 WeakPolarHBondContact CB-OH 3.45Å; L437-Y471 HydrophobicContact CD1-CE2 4.08Å; R439-Y471 WeakPolarHBondContact CA-OH 3.34Å; R439-Y471 HydrophobicContact CB-CE1 3.79Å; R439-Y471 WeakPolarHBondContact CB-OH 3.47Å; R439-Y471 HydrophobicContact CG-CD1 4.38Å; R439-Y471 HydrophobicContact CG-CE1 3.68Å; R439-Y471 PolarHBondContact N-OH 3.4Å; C440-Y471 PolarHBondContact N-OH 2.72Å; C440-Y471 PolarHBondContact SG-OH 2.85Å; S461-Y471 CarbonylContact C-O 3.56Å; S461-Y471 WeakPolarHBondContact CA-O 3.5Å; S461-Y471 WeakPolarHBondContact CB-O 3.35Å; L462-Y471 PolarHBondContact N-O 2.9Å; L462-Y471 PolarHBondContact O-N 2.86Å; T469-Y471 HydrophobicContact CG2-CD2 4.29Å; T469-Y471 HydrophobicContact CG2-CE2 3.69Å
472G90.9Very high92.1Very high39 Ų3936 Ų3640%0.40221%0.211SC..SBendtrans76.3-163.5-170.400000112.9Y397Y397-G472 WeakPolarHBondContact OH-CA 3.32Å
473V91Very high92.4Very high70 Ų7035.8 Ų35.842%0.42421%0.21SC..  trans-103.7108.3178.3178.10000108.2R553V473-R553 HydrophobicContact CG1-CG 4.47Å
474K91.3Very high92.6Very high39 Ų3935.8 Ų35.817%0.1721%0.209CC..  trans-67.5140174-173.4176.7-176.9-179.60110.2I470 L555I470-K474 HydrophobicContact CD1-CB 4.27Å; I470-K474 HydrophobicContact CD1-CD 3.71Å; I470-K474 HydrophobicContact CG1-CD 4.44Å; I470-K474 HydrophobicContact CG2-CB 4.03Å; K474-L555 HydrophobicContact CG-CD2 4.45Å
475T91.6Very high92.7Very high42 Ų4235.8 Ų35.826%0.25821%0.209SC..  trans-132.2174.8171.566.20000109.8N457 D459 R553N457-T475 PolarHBondContact ND2-O 2.81Å; D459-T475 WeakPolarHBondContact CB-OG1 3.41Å; D459-T475 WeakPolarHBondContact OD2-CA 3.46Å; D459-T475 PolarHBondContact OD2-N 3.04Å; D459-T475 PolarHBondContact OD2-OG1 2.86Å; T475-R553 CarbonylContact C-O 3.6Å; T475-R553 WeakPolarHBondContact CA-O 3.12Å; T475-R553 WeakPolarHBondContact CB-O 3.19Å; T475-R553 HydrophobicContact CG2-CB 4.34Å
476G91.6Very high92.9Very high10 Ų1035.8 Ų35.810%0.10321%0.207CC..  trans-130.4-171.3178.800000114R553 R554G476-R553 PolarHBondContact N-O 3.45Å; G476-R554 CarbonylContact C-O 3.43Å; G476-R554 WeakPolarHBondContact CA-O 3.4Å; G476-R554 PolarHBondContact N-O 2.71Å; G476-R554 VanDerWaalsContact O-CB 3.23Å; G476-R554 WeakPolarHBondContact O-CB 3.31Å
477T92.6Very high93.2Very high26 Ų2633.1 Ų33.116%0.1619%0.19CC..  trans-104.916.3-173.458.10000112.8N457 P479 E515 H516 R554N457-T477 HydrophobicContact CB-CG2 4.23Å; T477-P479 WeakPolarHBondContact O-CD 3.22Å; T477-E515 HydrophobicContact CG2-CB 4.22Å; T477-E515 HydrophobicContact CG2-CG 3.95Å; T477-E515 VanDerWaalsContact CG2-O 3.26Å; T477-E515 WeakPolarHBondContact CG2-O 3.21Å; T477-H516 PolarHBondContact O-CD2 2.77Å; T477-H516 PolarHBondContact O-NE2 2.94Å; T477-R554 PolarHBondContact N-O 3.1Å; T477-R554 PolarHBondContact O-NH2 2.85Å
478Q95.6Very high93.6Very high0 Ų030.7 Ų30.70%017%0.173CC..PPolyproline II helixtrans-47.7125.3175.9-178.3-178.9-73.300112I507 W551 R554 I556 F557Q478-I507 HydrophobicContact CG-CD1 4.2Å; Q478-W551 HydrophobicContact CG-CZ3 4.39Å; Q478-W551 PolarHBondContact NE2-O 3.29Å; Q478-R554 VanDerWaalsContact CB-C 3.48Å; Q478-R554 HydrophobicContact CB-CB 3.75Å; Q478-R554 HydrophobicContact CB-CG 4.44Å; Q478-R554 WeakPolarHBondContact CB-O 3.49Å; Q478-R554 PolarHBondContact N-O 2.98Å; Q478-R554 VanDerWaalsContact O-CZ 3.28Å; Q478-R554 PolarHBondContact O-NE 2.83Å; Q478-R554 PolarHBondContact O-NH2 2.82Å; Q478-I556 VanDerWaalsContact OE1-N 3.08Å; Q478-F557 WeakPolarHBondContact CA-O 3.43Å; Q478-F557 VanDerWaalsContact CB-O 3.24Å; Q478-F557 WeakPolarHBondContact CB-O 3.46Å; Q478-F557 HydrophobicContact CG-CB 4.15Å; Q478-F557 HydrophobicContact CG-CD2 4.31Å; Q478-F557 PolarHBondContact N-O 2.85Å
479P94.5Very high93.9Very high1 Ų126.7 Ų26.71%0.00616%0.161CC..PPolyproline II helixtrans-65.3164177-26.637.8000113.5T477 I507 F523 I559 V571T477-P479 WeakPolarHBondContact O-CD 3.22Å; P479-I507 HydrophobicContact CB-CG2 4.01Å; P479-F523 HydrophobicContact CB-CE1 4.4Å; P479-F523 HydrophobicContact CB-CE2 4.09Å; P479-F523 HydrophobicContact CB-CZ 3.65Å; P479-F523 HydrophobicContact CG-CE2 4.05Å; P479-F523 HydrophobicContact CG-CZ 3.94Å; P479-I559 HydrophobicContact CG-CD1 3.73Å; P479-I559 HydrophobicContact CG-CG1 3.6Å; P479-V571 HydrophobicContact CG-CG2 4.24Å
480P94.1Very high94.1Very high45 Ų4526.7 Ų26.729%0.29216%0.158SC..SBendtrans-57.4137.9173.7-23.233.9000112.3T379 K381T379-P480 WeakPolarHBondContact OG1-CA 3.29Å; K381-P480 HydrophobicContact CG-CG 3.76Å
481G95.2Very high94.3Very high14 Ų1428.3 Ų28.314%0.14417%0.171CC..  trans-173.7-163.5-17800000113.4K378 T379 S506K378-G481 WeakPolarHBondContact CA-O 3.22Å; T379-G481 PolarHBondContact N-O 2.79Å; T379-G481 PolarHBondContact OG1-N 2.97Å; G481-S506 CarbonylContact C-O 3.48Å; G481-S506 WeakPolarHBondContact CA-O 3.4Å
482K96.2Very high94.5Very high63 Ų6328.3 Ų28.327%0.27417%0.171SC..EExtended strand (participates in β ladder)trans-130.4134.9-179.7-170.2-174-175.3-157.40110.4K378 E484 S506K378-K482 HydrophobicContact CG-CB 4.47Å; K378-K482 HydrophobicContact CG-CG 4.11Å; K482-E484 HydrophobicContact CD-CG 3.9Å; K482-E484 VanDerWaalsContact CE-OE1 3.23Å; K482-E484 WeakPolarHBondContact CE-OE1 3.34Å; K482-E484 VanDerWaalsContact CE-OE2 3.29Å; K482-E484 WeakPolarHBondContact CE-OE2 3.29Å; K482-E484 HydrophobicContact CG-CG 3.95Å; K482-E484 IonicContact NZ-OE1 3.01Å; K482-E484 PolarHBondContact NZ-OE1 2.93Å; K482-E484 IonicContact NZ-OE2 3.22Å; K482-E484 PolarHBondContact NZ-OE2 3.43Å; K482-S506 PolarHBondContact N-O 2.83Å; K482-S506 PolarHBondContact O-N 2.8Å
483M97.2Very high94.6Very high0 Ų028.3 Ų28.30%016%0.164CC..EExtended strand (participates in β ladder)trans-111.6130.6166.2176.4-174.4-175.500107.8S376 R377 Y485 I503 I504 Y505 L544 L547 L548 W551S376-M483 CarbonylContact C-O 3.51Å; S376-M483 WeakPolarHBondContact CA-O 3.27Å; S376-M483 WeakPolarHBondContact CB-O 3.35Å; R377-M483 PolarHBondContact N-O 3.16Å; R377-M483 PolarHBondContact O-N 2.88Å; M483-Y485 HydrophobicContact CE-CD1 4.44Å; M483-Y485 HydrophobicContact CG-CD1 4.31Å; M483-I503 HydrophobicContact CE-CD1 4.2Å; M483-I503 HydrophobicContact CE-CG2 3.77Å; M483-I503 HydrophobicContact CG-CG2 4.16Å; M483-I504 CarbonylContact C-O 3.55Å; M483-I504 WeakPolarHBondContact CA-O 3.18Å; M483-Y505 HydrophobicContact CB-CD1 3.88Å; M483-Y505 HydrophobicContact CB-CE1 3.97Å; M483-Y505 HydrophobicContact CE-CE1 3.99Å; M483-Y505 HydrophobicContact CG-CD1 3.81Å; M483-Y505 HydrophobicContact CG-CE1 3.5Å; M483-Y505 VanDerWaalsContact CG-CE1 3.5Å; M483-Y505 HydrophobicContact SD-CD1 4.5Å; M483-Y505 HydrophobicContact SD-CE1 3.66Å; M483-L544 HydrophobicContact CE-CD1 4.23Å; M483-L547 HydrophobicContact CE-CB 4.36Å; M483-L548 HydrophobicContact CE-CD2 3.78Å; M483-L548 HydrophobicContact SD-CD2 3.78Å; M483-W551 HydrophobicContact CB-CD2 3.64Å; M483-W551 HydrophobicContact CB-CE3 4.08Å; M483-W551 HydrophobicContact CB-CG 4Å; M483-W551 HydrophobicContact CB-CH2 4.47Å; M483-W551 HydrophobicContact CB-CZ2 4.08Å; M483-W551 HydrophobicContact CB-CZ3 4.47Å; M483-W551 HydrophobicContact CG-CD2 4.44Å; M483-W551 HydrophobicContact SD-CB 3.68Å; M483-W551 HydrophobicContact SD-CD2 4.15Å; M483-W551 HydrophobicContact SD-CG 3.71Å
484E96Very high94.7Very high56 Ų5627.8 Ų27.826%0.26217%0.173SC..EExtended strand (participates in β ladder)trans-123.3149.1175.6-47.6-164.974.700110.1T375 K482 I503 I504T375-E484 WeakPolarHBondContact O-CA 3.44Å; K482-E484 HydrophobicContact CD-CG 3.9Å; K482-E484 VanDerWaalsContact CE-OE1 3.23Å; K482-E484 WeakPolarHBondContact CE-OE1 3.34Å; K482-E484 VanDerWaalsContact CE-OE2 3.29Å; K482-E484 WeakPolarHBondContact CE-OE2 3.29Å; K482-E484 HydrophobicContact CG-CG 3.95Å; K482-E484 IonicContact NZ-OE1 3.01Å; K482-E484 PolarHBondContact NZ-OE1 2.93Å; K482-E484 IonicContact NZ-OE2 3.22Å; K482-E484 PolarHBondContact NZ-OE2 3.43Å; E484-I503 CarbonylContact O-C 3.45Å; E484-I503 WeakPolarHBondContact O-CA 3.4Å; E484-I504 HydrophobicContact CB-CB 4.31Å; E484-I504 PolarHBondContact N-O 2.77Å; E484-I504 PolarHBondContact O-N 3.48Å
485Y96.4Very high94.8Very high2 Ų227.7 Ų27.71%0.00817%0.173CC..EExtended strand (participates in β ladder)trans-153.7137.4-17747.7-90.7000112.2I369 V372 S373 N374 T375 R377 M483 R502 L544 L548I369-Y485 HydrophobicContact CD1-CD2 3.94Å; I369-Y485 HydrophobicContact CD1-CG 4.49Å; V372-Y485 HydrophobicContact CG1-CD2 4.4Å; V372-Y485 HydrophobicContact CG1-CE2 3.67Å; S373-Y485 PolarHBondContact O-OH 3.01Å; N374-Y485 VanDerWaalsContact O-CE2 3.25Å; N374-Y485 WeakPolarHBondContact O-CE2 3.37Å; T375-Y485 PolarHBondContact O-N 2.8Å; R377-Y485 HydrophobicContact CG-CE1 4.41Å; M483-Y485 HydrophobicContact CE-CD1 4.44Å; M483-Y485 HydrophobicContact CG-CD1 4.31Å; Y485-R502 WeakPolarHBondContact CA-O 3.29Å; Y485-L544 HydrophobicContact CG-CD1 4.42Å; Y485-L548 HydrophobicContact CD1-CD2 3.81Å; Y485-L548 HydrophobicContact CE1-CD2 3.33Å
486H96Very high94.9Very high28 Ų2831 Ų3113%0.1320%0.195CC..EExtended strand (participates in β ladder)trans-163.4165.7179.755.1-102.6000111.6I366 I488 R502 I504I366-H486 HydrophobicContact CG2-CB 3.68Å; I366-H486 VanDerWaalsContact CG2-CD2 3.49Å; I366-H486 WeakPolarHBondContact CG2-CD2 3.15Å; H486-I488 WeakPolarHBondContact NE2-CG2 3.44Å; H486-R502 PolarHBondContact CE1-NH2 3.32Å; H486-R502 PolarHBondContact N-O 2.92Å; H486-R502 PolarHBondContact NE2-NE 3.11Å; H486-R502 PolarHBondContact NE2-NH2 3.03Å; H486-R502 PolarHBondContact O-N 3.07Å; H486-I504 WeakPolarHBondContact CE1-CD1 3.38Å
487L96.5Very high95Very high9 Ų936.8 Ų36.85%0.04722%0.224CC..EExtended strand (participates in β ladder)trans-81.4144.9172.5-60.4-175.8000112I366 K367 S368 I369 T500 I501 D536I366-L487 WeakPolarHBondContact CA-O 3.46Å; K367-L487 HydrophobicContact CB-CB 4.36Å; K367-L487 PolarHBondContact N-O 3.08Å; K367-L487 PolarHBondContact O-N 3Å; S368-L487 WeakPolarHBondContact O-CD1 3.34Å; I369-L487 HydrophobicContact CG1-CD2 3.94Å; I369-L487 HydrophobicContact CG1-CG 4Å; I369-L487 HydrophobicContact CG2-CD2 4.46Å; L487-T500 WeakPolarHBondContact CA-O 3.31Å; L487-I501 HydrophobicContact CD2-CB 4.49Å; L487-I501 HydrophobicContact CD2-CG1 3.62Å; L487-D536 WeakPolarHBondContact CD1-OD2 3.29Å; L487-D536 HydrophobicContact CD2-CB 3.87Å; L487-D536 VanDerWaalsContact CD2-CG 3.45Å; L487-D536 WeakPolarHBondContact CD2-OD2 3.44Å
488I96.1Very high95.1Very high1 Ų136.4 Ų36.41%0.00522%0.222CC..EExtended strand (participates in β ladder)trans-120.9149.5166.360.4173.3000110.2P358 V361 H486 H490 T500 R502 F582P358-I488 HydrophobicContact CB-CD1 3.67Å; P358-I488 HydrophobicContact CG-CD1 3.68Å; V361-I488 HydrophobicContact CG1-CB 4.5Å; V361-I488 HydrophobicContact CG1-CG2 4.34Å; V361-I488 HydrophobicContact CG2-CB 4.08Å; V361-I488 HydrophobicContact CG2-CG2 4.09Å; H486-I488 WeakPolarHBondContact NE2-CG2 3.44Å; I488-H490 PolarHBondContact O-N 2.7Å; I488-T500 HydrophobicContact CD1-CG2 4.23Å; I488-T500 HydrophobicContact CG1-CG2 4.27Å; I488-T500 WeakPolarHBondContact CG1-O 3.31Å; I488-T500 PolarHBondContact N-O 3.04Å; I488-T500 PolarHBondContact O-N 3.5Å; I488-R502 HydrophobicContact CD1-CB 4.38Å; I488-R502 HydrophobicContact CG2-CB 4.27Å; I488-F582 HydrophobicContact CD1-CE2 4.02Å
489P95Very high95.1Very high47 Ų4740.9 Ų40.931%0.30524%0.242SC..SBendtrans-80.535.2-168.737.7-41.8000113.7V361 E365V361-P489 VanDerWaalsContact CG1-CD 3.48Å; V361-P489 HydrophobicContact CG1-CG 4.11Å; E365-P489 HydrophobicContact CB-CG 3.92Å; E365-P489 HydrophobicContact CG-CG 4.35Å
490H94.4Very high95.3Very high43 Ų4340.9 Ų40.920%0.19924%0.241CC..  trans-131.8146.1-175.3-54.8-40.8000110.6I488 K499 T500 F582I488-H490 PolarHBondContact O-N 2.7Å; H490-K499 CarbonylContact O-C 3.58Å; H490-T500 WeakPolarHBondContact O-CB 3.15Å; H490-T500 PolarHBondContact O-N 3.37Å; H490-T500 PolarHBondContact O-OG1 3.17Å; H490-F582 HydrophobicContact CB-CE1 4.49Å; H490-F582 HydrophobicContact CB-CZ 3.72Å
491S95.6Very high95.5Very high55 Ų5538.7 Ų38.739%0.38523%0.228SC..PPolyproline II helixtrans-92.8146.4177.6-59.20000111.2H495 C498S491-H495 WeakPolarHBondContact CB-O 3.48Å; S491-C498 WeakPolarHBondContact CA-O 3.49Å; S491-C498 WeakPolarHBondContact CB-O 3.47Å; S491-C498 PolarHBondContact OG-O 3.44Å
492L95.9Very high95.6Very high5 Ų540.2 Ų40.23%0.02623%0.229CC..BIsolated β-bridgetrans-80.4151.4171.9-70.8167000110.8G494 H495 T500 P535 F582 Y591L492-G494 PolarHBondContact O-N 3.44Å; L492-H495 HydrophobicContact CB-CB 4.39Å; L492-H495 CarbonylContact O-C 3.54Å; L492-H495 PolarHBondContact O-N 3.3Å; L492-T500 HydrophobicContact CD1-CG2 4.08Å; L492-T500 HydrophobicContact CD2-CG2 4.15Å; L492-T500 HydrophobicContact CG-CG2 4.01Å; L492-P535 HydrophobicContact CD1-CB 4.37Å; L492-F582 HydrophobicContact CD2-CD2 3.58Å; L492-F582 HydrophobicContact CD2-CE2 3.6Å; L492-F582 HydrophobicContact CD2-CG 4.26Å; L492-F582 HydrophobicContact CD2-CZ 4.28Å; L492-F582 VanDerWaalsContact CD2-O 3.28Å; L492-F582 WeakPolarHBondContact CD2-O 3.34Å; L492-F582 HydrophobicContact CG-CE2 4.39Å; L492-Y591 HydrophobicContact CB-CD1 4.43Å; L492-Y591 HydrophobicContact CB-CG 4.29Å; L492-Y591 HydrophobicContact CD1-CD1 4.34Å; L492-Y591 HydrophobicContact CD1-CD2 3.96Å; L492-Y591 HydrophobicContact CD1-CE1 4.03Å; L492-Y591 HydrophobicContact CD1-CE2 3.59Å; L492-Y591 HydrophobicContact CD1-CG 4.31Å; L492-Y591 HydrophobicContact CD2-CD2 3.78Å; L492-Y591 HydrophobicContact CD2-CE2 4.11Å; L492-Y591 HydrophobicContact CD2-CG 4.27Å; L492-Y591 HydrophobicContact CG-CD2 4.31Å; L492-Y591 HydrophobicContact CG-CE2 4.4Å
493P92.9Very high95.7Very high38 Ų3837.3 Ų37.325%0.24722%0.216CC..THydrogen-bonded Turntrans-53.5126.2166.8-22.531.8000111F582 P592P493-F582 VanDerWaalsContact CD-O 3.24Å; P493-F582 WeakPolarHBondContact CD-O 3.27Å; P493-P592 HydrophobicContact CB-CB 4.3Å; P493-P592 HydrophobicContact CB-CG 4.49Å; P493-P592 WeakPolarHBondContact O-CA 3.29Å
494G93.3Very high95.7Very high60 Ų6038 Ų3862%0.61922%0.22SC*.THydrogen-bonded Turntrans91.6-12.6-174.200000115.2L492 P496L492-G494 PolarHBondContact O-N 3.44Å; G494-P496 VanDerWaalsContact C-CD 3.49Å
495H94.5Very high95.8Very high36 Ų3635.3 Ų35.317%0.16721%0.207CC..BIsolated β-bridgetrans-128.562.5-179.5-60.2-66.7000111.9S491 L492 D497 P535S491-H495 WeakPolarHBondContact CB-O 3.48Å; L492-H495 HydrophobicContact CB-CB 4.39Å; L492-H495 CarbonylContact O-C 3.54Å; L492-H495 PolarHBondContact O-N 3.3Å; H495-D497 PolarHBondContact O-N 3.1Å; H495-P535 HydrophobicContact CB-CB 3.87Å
496P93.9Very high95.8Very high112 Ų11237 Ų3773%0.72722%0.219SC*.THydrogen-bonded Turntrans-75.6-8.1-172.434.7-38.6000114.4G494G494-P496 VanDerWaalsContact C-CD 3.49Å
497D93.4Very high95.8Very high131 Ų13135.9 Ų35.970%0.70121%0.214SC*.THydrogen-bonded Turntrans-90.8-20.4-174.662.8-42.3000113.3H495H495-D497 PolarHBondContact O-N 3.1Å
498C94.4Very high95.7Very high18 Ų1839.1 Ų39.112%0.12224%0.236CC..SBendtrans-130.3171.4-17458.90000112.9S491S491-C498 WeakPolarHBondContact CA-O 3.49Å; S491-C498 WeakPolarHBondContact CB-O 3.47Å; S491-C498 PolarHBondContact OG-O 3.44Å
499K96.4Very high95.5Very high95 Ų9543.4 Ų43.441%0.41326%0.264SS..  trans-83.8-175175.9-72169.9-173.3159.20110.6H490 D536H490-K499 CarbonylContact O-C 3.58Å; K499-D536 HydrophobicContact CB-CB 4Å; K499-D536 WeakPolarHBondContact O-CB 3.5Å; K499-D536 PolarHBondContact O-N 2.77Å
500T97.9Very high95.5Very high0 Ų042.4 Ų42.40%026%0.262CS..EExtended strand (participates in β ladder)trans-113.3129.1173.9-54.10000110.5L487 I488 H490 L492 Y533 L534 F582L487-T500 WeakPolarHBondContact CA-O 3.31Å; I488-T500 HydrophobicContact CD1-CG2 4.23Å; I488-T500 HydrophobicContact CG1-CG2 4.27Å; I488-T500 WeakPolarHBondContact CG1-O 3.31Å; I488-T500 PolarHBondContact N-O 3.04Å; I488-T500 PolarHBondContact O-N 3.5Å; H490-T500 WeakPolarHBondContact O-CB 3.15Å; H490-T500 PolarHBondContact O-N 3.37Å; H490-T500 PolarHBondContact O-OG1 3.17Å; L492-T500 HydrophobicContact CD1-CG2 4.08Å; L492-T500 HydrophobicContact CD2-CG2 4.15Å; L492-T500 HydrophobicContact CG-CG2 4.01Å; T500-Y533 HydrophobicContact CG2-CD1 4.13Å; T500-Y533 HydrophobicContact CG2-CG 4.4Å; T500-L534 CarbonylContact C-O 3.53Å; T500-L534 WeakPolarHBondContact CA-O 3.31Å; T500-L534 WeakPolarHBondContact CG2-O 3.39Å; T500-F582 HydrophobicContact CG2-CD2 4.44Å; T500-F582 HydrophobicContact CG2-CE2 3.97Å
501I98.1Very high95.5Very high0 Ų045.1 Ų45.10%028%0.277CS..EExtended strand (participates in β ladder)trans-75.3114.8159.3-66.6166.8000106.9I369 L487 I503 Y533 L534 D536 R541 L544I369-I501 HydrophobicContact CD1-CB 4.37Å; I369-I501 HydrophobicContact CD1-CG1 4.06Å; I369-I501 HydrophobicContact CD1-CG2 3.74Å; I369-I501 HydrophobicContact CG2-CD1 4.3Å; I369-I501 HydrophobicContact CG2-CG1 4.39Å; L487-I501 HydrophobicContact CD2-CB 4.49Å; L487-I501 HydrophobicContact CD2-CG1 3.62Å; I501-I503 HydrophobicContact CG2-CG1 4.16Å; I501-Y533 WeakPolarHBondContact O-CA 3.48Å; I501-L534 HydrophobicContact CB-CB 4.08Å; I501-L534 HydrophobicContact CG2-CB 4.38Å; I501-L534 PolarHBondContact N-O 3.33Å; I501-L534 PolarHBondContact O-N 2.75Å; I501-D536 HydrophobicContact CG1-CB 4.22Å; I501-R541 HydrophobicContact CD1-CG 3.86Å; I501-L544 HydrophobicContact CD1-CD2 4.3Å; I501-L544 HydrophobicContact CG2-CD1 4.39Å; I501-L544 HydrophobicContact CG2-CD2 4.08Å
502R97.5Very high95.4Very high46 Ų4642.7 Ų42.717%0.17426%0.26CS..EExtended strand (participates in β ladder)trans-97.6118.6170.8-174.5173.176.2-177.83.8109.1Y485 H486 I488 I504 C532 Y533Y485-R502 WeakPolarHBondContact CA-O 3.29Å; H486-R502 PolarHBondContact CE1-NH2 3.32Å; H486-R502 PolarHBondContact N-O 2.92Å; H486-R502 PolarHBondContact NE2-NE 3.11Å; H486-R502 PolarHBondContact NE2-NH2 3.03Å; H486-R502 PolarHBondContact O-N 3.07Å; I488-R502 HydrophobicContact CD1-CB 4.38Å; I488-R502 HydrophobicContact CG2-CB 4.27Å; R502-I504 HydrophobicContact CG-CG1 4.3Å; R502-C532 WeakPolarHBondContact CA-O 3.21Å; R502-Y533 HydrophobicContact CB-CD1 4.4Å; R502-Y533 HydrophobicContact CG-CD1 4.08Å; R502-Y533 HydrophobicContact CG-CE1 3.89Å
503I98.1Very high95.1Very high1 Ų143.4 Ų43.41%0.00527%0.268CS..EExtended strand (participates in β ladder)trans-94.1144.6169.3-55.7175.5000108.3M483 E484 I501 Y505 C532 L534 L544 L547M483-I503 HydrophobicContact CE-CD1 4.2Å; M483-I503 HydrophobicContact CE-CG2 3.77Å; M483-I503 HydrophobicContact CG-CG2 4.16Å; E484-I503 CarbonylContact O-C 3.45Å; E484-I503 WeakPolarHBondContact O-CA 3.4Å; I501-I503 HydrophobicContact CG2-CG1 4.16Å; I503-Y505 HydrophobicContact CG2-CD2 4.11Å; I503-Y505 HydrophobicContact CG2-CE1 4.1Å; I503-Y505 HydrophobicContact CG2-CE2 3.64Å; I503-C532 HydrophobicContact CB-CB 4.3Å; I503-C532 PolarHBondContact N-O 2.95Å; I503-C532 PolarHBondContact O-N 3.49Å; I503-L534 HydrophobicContact CD1-CD1 3.96Å; I503-L544 HydrophobicContact CD1-CD1 3.8Å; I503-L544 HydrophobicContact CG1-CD1 4.08Å; I503-L547 HydrophobicContact CD1-CD1 3.8Å
504I97Very high94.8Very high15 Ų1547.5 Ų47.58%0.07730%0.295CS..EExtended strand (participates in β ladder)trans-134.5113.6175.9-45.3179.2000108.4M483 E484 H486 R502 P529 R530M483-I504 CarbonylContact C-O 3.55Å; M483-I504 WeakPolarHBondContact CA-O 3.18Å; E484-I504 HydrophobicContact CB-CB 4.31Å; E484-I504 PolarHBondContact N-O 2.77Å; E484-I504 PolarHBondContact O-N 3.48Å; H486-I504 WeakPolarHBondContact CE1-CD1 3.38Å; R502-I504 HydrophobicContact CG-CG1 4.3Å; I504-P529 HydrophobicContact CG2-CB 3.75Å; I504-R530 WeakPolarHBondContact CA-O 3.48Å
505Y97.9Very high94.4Very high0 Ų047.2 Ų47.20%028%0.277CS..EExtended strand (participates in β ladder)trans-95139.9171.3-60.8-73.5000110.3M483 I503 F528 P529 R530 W551 I556 F557 W573 H578M483-Y505 HydrophobicContact CB-CD1 3.88Å; M483-Y505 HydrophobicContact CB-CE1 3.97Å; M483-Y505 HydrophobicContact CE-CE1 3.99Å; M483-Y505 HydrophobicContact CG-CD1 3.81Å; M483-Y505 HydrophobicContact CG-CE1 3.5Å; M483-Y505 VanDerWaalsContact CG-CE1 3.5Å; M483-Y505 HydrophobicContact SD-CD1 4.5Å; M483-Y505 HydrophobicContact SD-CE1 3.66Å; I503-Y505 HydrophobicContact CG2-CD2 4.11Å; I503-Y505 HydrophobicContact CG2-CE1 4.1Å; I503-Y505 HydrophobicContact CG2-CE2 3.64Å; Y505-F528 WeakPolarHBondContact O-CD1 3.22Å; Y505-P529 CarbonylContact O-C 3.48Å; Y505-P529 VanDerWaalsContact O-CA 3.24Å; Y505-P529 WeakPolarHBondContact O-CA 3.23Å; Y505-R530 PolarHBondContact N-O 2.93Å; Y505-R530 PolarHBondContact O-N 3.3Å; Y505-W551 HydrophobicContact CD1-CD2 4.47Å; Y505-W551 AromaticContact CD1-CE3 3.57Å; Y505-W551 HydrophobicContact CD1-CE3 3.57Å; Y505-W551 HydrophobicContact CD1-CH2 4.41Å; Y505-W551 AromaticContact CD1-CZ3 3.53Å; Y505-W551 HydrophobicContact CD1-CZ3 3.53Å; Y505-W551 HydrophobicContact CE1-CD2 4.33Å; Y505-W551 AromaticContact CE1-CE3 3.58Å; Y505-W551 HydrophobicContact CE1-CE3 3.58Å; Y505-W551 HydrophobicContact CE1-CZ3 4.05Å; Y505-I556 HydrophobicContact CE1-CG1 4.4Å; Y505-I556 HydrophobicContact CE1-CG2 4.23Å; Y505-I556 HydrophobicContact CE2-CG2 4.21Å; Y505-F557 AromaticContact CD1-CE2 3.77Å; Y505-F557 HydrophobicContact CD1-CE2 3.77Å; Y505-F557 HydrophobicContact CD1-CZ 4.34Å; Y505-F557 HydrophobicContact CD2-CE2 4.01Å; Y505-F557 AromaticContact CD2-CZ 3.76Å; Y505-F557 HydrophobicContact CD2-CZ 3.76Å; Y505-F557 HydrophobicContact CE1-CE2 4.3Å; Y505-F557 HydrophobicContact CE2-CZ 4.42Å; Y505-F557 AromaticContact CG-CE2 3.59Å; Y505-F557 HydrophobicContact CG-CE2 3.59Å; Y505-F557 AromaticContact CG-CZ 3.7Å; Y505-F557 HydrophobicContact CG-CZ 3.7Å; Y505-W573 HydrophobicContact CD2-CH2 4.06Å; Y505-W573 HydrophobicContact CD2-CZ3 4.24Å; Y505-W573 HydrophobicContact CE2-CH2 4.23Å; Y505-W573 HydrophobicContact CE2-CZ3 4.14Å; Y505-H578 AromaticContact CE2-CD2 3.64Å; Y505-H578 AromaticContact CE2-NE2 3.52Å; Y505-H578 AromaticContact CZ-NE2 3.62Å; Y505-H578 PolarHBondContact OH-NE2 2.83Å
506S96.1Very high94.3Very high37 Ų3746.3 Ų46.326%0.25927%0.273SS..EExtended strand (participates in β ladder)trans-136.2106.3175.5-63.50000109.5G481 K482G481-S506 CarbonylContact C-O 3.48Å; G481-S506 WeakPolarHBondContact CA-O 3.4Å; K482-S506 PolarHBondContact N-O 2.83Å; K482-S506 PolarHBondContact O-N 2.8Å
507I95.9Very high94.1Very high5 Ų545 Ų453%0.02626%0.264CS..  trans-118.7120.7174.2-62.6176.6000107.5Q478 P479 A525 F528 W551 F557 V571Q478-I507 HydrophobicContact CG-CD1 4.2Å; P479-I507 HydrophobicContact CB-CG2 4.01Å; I507-A525 VanDerWaalsContact O-CB 3.3Å; I507-A525 WeakPolarHBondContact O-CB 3.32Å; I507-F528 HydrophobicContact CB-CD1 4.28Å; I507-F528 HydrophobicContact CB-CE1 3.98Å; I507-F528 HydrophobicContact CB-CE2 4.29Å; I507-F528 HydrophobicContact CB-CZ 3.99Å; I507-F528 HydrophobicContact CD1-CE1 4.23Å; I507-F528 HydrophobicContact CD1-CZ 4.12Å; I507-F528 HydrophobicContact CG1-CE1 4.04Å; I507-F528 HydrophobicContact CG1-CZ 4.25Å; I507-W551 HydrophobicContact CD1-CH2 4.31Å; I507-W551 HydrophobicContact CD1-CZ3 4.22Å; I507-W551 HydrophobicContact CG1-CH2 4.14Å; I507-W551 HydrophobicContact CG1-CZ3 4.46Å; I507-F557 HydrophobicContact CD1-CB 4.06Å; I507-F557 HydrophobicContact CD1-CD2 3.43Å; I507-F557 VanDerWaalsContact CD1-CD2 3.43Å; I507-F557 HydrophobicContact CD1-CE2 3.97Å; I507-F557 HydrophobicContact CD1-CG 3.78Å; I507-V571 HydrophobicContact CD1-CG1 3.99Å; I507-V571 HydrophobicContact CG2-CG1 4.32Å; I507-V571 HydrophobicContact CG2-CG2 3.99Å
508P94.6Very high94Very high76 Ų7642.2 Ų42.249%0.49425%0.25SC..  trans-76.9159.2174.233.3-34.7000111.3F523P508-F523 WeakPolarHBondContact O-CE2 3.4Å
509P93.3Very high93.9Very high91 Ų9145.2 Ų45.259%0.59127%0.269SS*.  trans-63.1160.6164.531-36000110.7F523 A525P509-F523 WeakPolarHBondContact CA-O 3.18Å; P509-F523 WeakPolarHBondContact CB-O 3.48Å; P509-A525 HydrophobicContact CB-CB 4.47Å
510G93.6Very high93.7Very high27 Ų2743.4 Ų43.428%0.27828%0.277SS..EExtended strand (participates in β ladder)trans-171.7-155.1-17600000114.2S522 F523G510-S522 CarbonylContact O-C 3.55Å; G510-S522 VanDerWaalsContact O-CA 3.29Å; G510-S522 WeakPolarHBondContact O-CA 3.41Å; G510-F523 PolarHBondContact N-O 2.89Å; G510-F523 WeakPolarHBondContact O-CD1 3.35Å; G510-F523 PolarHBondContact O-N 3.42Å
511I94.4Very high93.6Very high99 Ų9948 Ų4851%0.50830%0.297SS..EExtended strand (participates in β ladder)trans-112.7135.1177.1-55.8-58.2000109.3G513 G520 K521I511-G513 PolarHBondContact O-N 3.27Å; I511-G520 WeakPolarHBondContact CG2-O 3.1Å; I511-K521 WeakPolarHBondContact CA-O 3.46Å
512Q94.1Very high93.5Very high5 Ų551.7 Ų51.72%0.02332%0.323CS..  trans-65.8122.4179.1-69.1-171.356.400110.8H516 N518 G520 K521 S522 F523 I559 D569Q512-H516 HydrophobicContact CB-CB 3.98Å; Q512-H516 HydrophobicContact CG-CB 4.18Å; Q512-N518 VanDerWaalsContact CB-O 3.23Å; Q512-N518 WeakPolarHBondContact CB-O 3.38Å; Q512-N518 PolarHBondContact OE1-O 3.45Å; Q512-G520 PolarHBondContact O-N 3.23Å; Q512-K521 WeakPolarHBondContact CB-O 3.4Å; Q512-K521 WeakPolarHBondContact CG-O 3.36Å; Q512-K521 PolarHBondContact N-O 3.13Å; Q512-S522 PolarHBondContact NE2-O 2.85Å; Q512-F523 HydrophobicContact CG-CB 4.05Å; Q512-F523 HydrophobicContact CG-CD1 3.99Å; Q512-F523 HydrophobicContact CG-CG 4.49Å; Q512-I559 HydrophobicContact CG-CD1 3.88Å; Q512-I559 HydrophobicContact CG-CG2 4.47Å; Q512-D569 PolarHBondContact NE2-OD1 3.47Å
513G89.3Confident93.4Very high20 Ų2050.2 Ų50.221%0.20632%0.318CS..  trans-75.8173.7169.100000112.7I511 E515 H516I511-G513 PolarHBondContact O-N 3.27Å; G513-E515 VanDerWaalsContact CA-OE2 3.27Å; G513-E515 WeakPolarHBondContact CA-OE2 3.35Å; G513-E515 PolarHBondContact O-N 3.5Å; G513-H516 WeakPolarHBondContact CA-ND1 3.42Å; G513-H516 PolarHBondContact N-ND1 3.08Å; G513-H516 PolarHBondContact O-N 3Å; G513-H516 VanDerWaalsContact O-N 3.14Å; G513-H516 PolarHBondContact O-ND1 2.87Å
514P87.8Confident93.1Very high124 Ų12451.2 Ų51.281%0.80533%0.325SS*.THydrogen-bonded Turntrans-59.1-15.1-176.2-24.335.2000116.1
515E85.3Confident92.8Very high54 Ų5451.5 Ų51.525%0.25233%0.33SS..THydrogen-bonded Turntrans-89.8-0.6179.874.9-85.2-131.700114.6T477 G513 R554T477-E515 HydrophobicContact CG2-CB 4.22Å; T477-E515 HydrophobicContact CG2-CG 3.95Å; T477-E515 VanDerWaalsContact CG2-O 3.26Å; T477-E515 WeakPolarHBondContact CG2-O 3.21Å; G513-E515 VanDerWaalsContact CA-OE2 3.27Å; G513-E515 WeakPolarHBondContact CA-OE2 3.35Å; G513-E515 PolarHBondContact O-N 3.5Å; E515-R554 IonicContact OE1-CZ 2.68Å; E515-R554 IonicContact OE1-NH1 2.73Å; E515-R554 PolarHBondContact OE1-NH1 3.31Å; E515-R554 IonicContact OE1-NH2 2.64Å; E515-R554 PolarHBondContact OE1-NH2 3.21Å
516H91Very high92.1Very high16 Ų1658.4 Ų58.47%0.07436%0.356CS..SBendtrans-108165.2-174.9-50.388.6000111.5T477 Q512 G513 N518 P519 I559T477-H516 PolarHBondContact O-CD2 2.77Å; T477-H516 PolarHBondContact O-NE2 2.94Å; Q512-H516 HydrophobicContact CB-CB 3.98Å; Q512-H516 HydrophobicContact CG-CB 4.18Å; G513-H516 WeakPolarHBondContact CA-ND1 3.42Å; G513-H516 PolarHBondContact N-ND1 3.08Å; G513-H516 PolarHBondContact O-N 3Å; G513-H516 VanDerWaalsContact O-N 3.14Å; G513-H516 PolarHBondContact O-ND1 2.87Å; H516-N518 VanDerWaalsContact C-N 3.34Å; H516-N518 PolarHBondContact O-N 3.22Å; H516-P519 WeakPolarHBondContact O-CD 3.3Å; H516-I559 HydrophobicContact CB-CD1 4.39Å; H516-I559 WeakPolarHBondContact CD2-CD1 3.49Å
517P89.8Confident91.3Very high84 Ų8459.7 Ų59.755%0.54538%0.375SS..SBendtrans-59.1-34.4-171.1-27.736.6000116
518N91.7Very high91Very high73 Ų7361.5 Ų61.539%0.3938%0.383SS..SBendtrans-129.977.8-179.5-66.8-66.7000110.7Q512 H516 G520 K521 D569Q512-N518 VanDerWaalsContact CB-O 3.23Å; Q512-N518 WeakPolarHBondContact CB-O 3.38Å; Q512-N518 PolarHBondContact OE1-O 3.45Å; H516-N518 VanDerWaalsContact C-N 3.34Å; H516-N518 PolarHBondContact O-N 3.22Å; N518-G520 PolarHBondContact O-N 3.22Å; N518-K521 HydrophobicContact CB-CB 3.79Å; N518-K521 HydrophobicContact CB-CD 3.66Å; N518-K521 HydrophobicContact CB-CG 4.4Å; N518-K521 WeakPolarHBondContact O-CB 3.26Å; N518-K521 PolarHBondContact O-N 3.33Å; N518-K521 VanDerWaalsContact O-N 3.07Å; N518-D569 PolarHBondContact ND2-OD1 3.32Å
519P92.5Very high91Very high82 Ų8261.3 Ų61.353%0.53238%0.381SS..THydrogen-bonded Turntrans-54.4137.9-177.7-27.437.2000113H516 K521H516-P519 WeakPolarHBondContact O-CD 3.3Å; P519-K521 PolarHBondContact O-N 2.97Å
520G92.4Very high91Very high56 Ų5658.7 Ų58.758%0.57736%0.359SS*.THydrogen-bonded Turntrans79.7-17.3-176.100000115.2I511 Q512 N518I511-G520 WeakPolarHBondContact CG2-O 3.1Å; Q512-G520 PolarHBondContact O-N 3.23Å; N518-G520 PolarHBondContact O-N 3.22Å
521K95.6Very high91Very high96 Ų9659.7 Ų59.742%0.41736%0.357SS..SBendtrans-71.8155.3172.5-163179.9178.6-173.70110.6I511 Q512 N518 P519 D569I511-K521 WeakPolarHBondContact CA-O 3.46Å; Q512-K521 WeakPolarHBondContact CB-O 3.4Å; Q512-K521 WeakPolarHBondContact CG-O 3.36Å; Q512-K521 PolarHBondContact N-O 3.13Å; N518-K521 HydrophobicContact CB-CB 3.79Å; N518-K521 HydrophobicContact CB-CD 3.66Å; N518-K521 HydrophobicContact CB-CG 4.4Å; N518-K521 WeakPolarHBondContact O-CB 3.26Å; N518-K521 PolarHBondContact O-N 3.33Å; N518-K521 VanDerWaalsContact O-N 3.07Å; P519-K521 PolarHBondContact O-N 2.97Å; K521-D569 VanDerWaalsContact NZ-CG 3.34Å; K521-D569 IonicContact NZ-OD1 2.71Å; K521-D569 IonicContact NZ-OD2 3.31Å; K521-D569 PolarHBondContact NZ-OD2 2.97Å
522S94.9Very high91.1Very high78 Ų7855.1 Ų55.155%0.54533%0.333SS..EExtended strand (participates in β ladder)trans-68162.5168.4530000112G510 Q512G510-S522 CarbonylContact O-C 3.55Å; G510-S522 VanDerWaalsContact O-CA 3.29Å; G510-S522 WeakPolarHBondContact O-CA 3.41Å; Q512-S522 PolarHBondContact NE2-O 2.85Å
523F96.4Very high91.3Very high16 Ų1654.9 Ų54.97%0.0733%0.332CS..EExtended strand (participates in β ladder)trans-137.2146.4167.370.3-97.8000111.4P479 P508 P509 G510 Q512 I559 D569 V571P479-F523 HydrophobicContact CB-CE1 4.4Å; P479-F523 HydrophobicContact CB-CE2 4.09Å; P479-F523 HydrophobicContact CB-CZ 3.65Å; P479-F523 HydrophobicContact CG-CE2 4.05Å; P479-F523 HydrophobicContact CG-CZ 3.94Å; P508-F523 WeakPolarHBondContact O-CE2 3.4Å; P509-F523 WeakPolarHBondContact CA-O 3.18Å; P509-F523 WeakPolarHBondContact CB-O 3.48Å; G510-F523 PolarHBondContact N-O 2.89Å; G510-F523 WeakPolarHBondContact O-CD1 3.35Å; G510-F523 PolarHBondContact O-N 3.42Å; Q512-F523 HydrophobicContact CG-CB 4.05Å; Q512-F523 HydrophobicContact CG-CD1 3.99Å; Q512-F523 HydrophobicContact CG-CG 4.49Å; F523-I559 HydrophobicContact CB-CD1 3.76Å; F523-I559 HydrophobicContact CB-CG2 4.24Å; F523-I559 HydrophobicContact CD1-CD1 3.35Å; F523-I559 HydrophobicContact CD2-CD1 3.91Å; F523-I559 HydrophobicContact CD2-CG1 4.48Å; F523-I559 HydrophobicContact CE1-CD1 3.82Å; F523-I559 HydrophobicContact CE2-CD1 4.34Å; F523-I559 HydrophobicContact CG-CD1 3.41Å; F523-I559 VanDerWaalsContact CG-CD1 3.41Å; F523-I559 HydrophobicContact CG-CG1 4.33Å; F523-I559 HydrophobicContact CZ-CD1 4.3Å; F523-D569 CarbonylContact C-O 3.51Å; F523-D569 WeakPolarHBondContact CA-O 3.25Å; F523-D569 VanDerWaalsContact CB-O 3.24Å; F523-D569 WeakPolarHBondContact CB-O 3.45Å; F523-V571 HydrophobicContact CD2-CG2 3.73Å; F523-V571 HydrophobicContact CE2-CG2 3.71Å
524S90.7Very high91.7Very high22 Ų2254 Ų5415%0.15432%0.323CS..BIsolated β-bridgetrans-94.3156.6176.682.40000111.9E567 D569 T570 V571S524-E567 WeakPolarHBondContact CB-OE1 3.5Å; S524-E567 VanDerWaalsContact OG-CD 3.31Å; S524-E567 PolarHBondContact OG-OE1 3.29Å; S524-D569 PolarHBondContact N-O 3.12Å; S524-T570 CarbonylContact O-C 3.6Å; S524-T570 VanDerWaalsContact O-CA 3.32Å; S524-T570 WeakPolarHBondContact O-CA 3.26Å; S524-T570 PolarHBondContact O-OG1 2.95Å; S524-T570 VanDerWaalsContact O-OG1 3.12Å; S524-T570 VanDerWaalsContact OG-CB 3.3Å; S524-T570 WeakPolarHBondContact OG-CB 3.5Å; S524-T570 PolarHBondContact OG-OG1 2.94Å; S524-V571 PolarHBondContact O-N 3.45Å
525A91.1Very high92.2Very high21 Ų2148.1 Ų48.117%0.17428%0.284CS..  trans-131.690.517800000110.1I507 P509 F528 V571I507-A525 VanDerWaalsContact O-CB 3.3Å; I507-A525 WeakPolarHBondContact O-CB 3.32Å; P509-A525 HydrophobicContact CB-CB 4.47Å; A525-F528 HydrophobicContact CB-CD2 3.92Å; A525-F528 HydrophobicContact CB-CE2 4.24Å; A525-V571 HydrophobicContact CB-CB 4.38Å; A525-V571 HydrophobicContact CB-CG2 3.96Å
526R82.6Confident92.8Very high145 Ų14546.5 Ų46.555%0.54728%0.278SS..THydrogen-bonded Turntrans-83.1142.5-175.1-55.2-58.5-178.7-173.3-4.5112.6F528 R530 E567R526-F528 VanDerWaalsContact C-N 3.34Å; R526-F528 WeakPolarHBondContact O-CD2 3.45Å; R526-F528 PolarHBondContact O-N 2.71Å; R526-R530 PolarHBondContact O-NE 3.38Å; R526-R530 PolarHBondContact O-NH2 3.06Å; R526-E567 VanDerWaalsContact CG-OE2 3.29Å; R526-E567 WeakPolarHBondContact CG-OE2 3.42Å; R526-E567 IonicContact CZ-OE1 2.77Å; R526-E567 VanDerWaalsContact CZ-OE1 3.26Å; R526-E567 IonicContact CZ-OE2 3.03Å; R526-E567 VanDerWaalsContact NE-CD 3.34Å; R526-E567 IonicContact NE-OE1 3.98Å; R526-E567 PolarHBondContact NE-OE1 2.72Å; R526-E567 IonicContact NE-OE2 3.68Å; R526-E567 PolarHBondContact NE-OE2 2.7Å; R526-E567 IonicContact NH2-OE1 2.78Å; R526-E567 PolarHBondContact NH2-OE1 3.4Å; R526-E567 IonicContact NH2-OE2 3.83Å
527G80.6Confident93Very high64 Ų6447 Ų4766%0.6628%0.283SS*.THydrogen-bonded Turntrans70.918.6171.100000115.9P529 R530G527-P529 CarbonylContact O-C 3.52Å; G527-R530 WeakPolarHBondContact O-CG 3.4Å
528F88.4Confident93.2Very high43 Ų4350.8 Ų50.819%0.18929%0.293CS..PPolyproline II helixtrans-88.5143.1173-71.4-85000111.1Y505 I507 A525 R526 R530 F557 V571Y505-F528 WeakPolarHBondContact O-CD1 3.22Å; I507-F528 HydrophobicContact CB-CD1 4.28Å; I507-F528 HydrophobicContact CB-CE1 3.98Å; I507-F528 HydrophobicContact CB-CE2 4.29Å; I507-F528 HydrophobicContact CB-CZ 3.99Å; I507-F528 HydrophobicContact CD1-CE1 4.23Å; I507-F528 HydrophobicContact CD1-CZ 4.12Å; I507-F528 HydrophobicContact CG1-CE1 4.04Å; I507-F528 HydrophobicContact CG1-CZ 4.25Å; A525-F528 HydrophobicContact CB-CD2 3.92Å; A525-F528 HydrophobicContact CB-CE2 4.24Å; R526-F528 VanDerWaalsContact C-N 3.34Å; R526-F528 WeakPolarHBondContact O-CD2 3.45Å; R526-F528 PolarHBondContact O-N 2.71Å; F528-R530 HydrophobicContact CD1-CB 4.26Å; F528-R530 HydrophobicContact CD1-CG 3.86Å; F528-R530 HydrophobicContact CE1-CB 4.27Å; F528-R530 HydrophobicContact CE1-CG 3.88Å; F528-R530 HydrophobicContact CG-CG 4.25Å; F528-R530 HydrophobicContact CZ-CG 4.28Å; F528-F557 HydrophobicContact CE1-CE1 4.02Å; F528-F557 HydrophobicContact CE1-CE2 4.42Å; F528-F557 AromaticContact CE1-CZ 3.89Å; F528-F557 HydrophobicContact CE1-CZ 3.89Å; F528-F557 HydrophobicContact CZ-CD1 4.04Å; F528-F557 AromaticContact CZ-CE1 3.74Å; F528-F557 HydrophobicContact CZ-CE1 3.74Å; F528-F557 HydrophobicContact CZ-CZ 4.08Å; F528-V571 HydrophobicContact CE2-CB 3.94Å; F528-V571 HydrophobicContact CE2-CG1 3.68Å; F528-V571 HydrophobicContact CZ-CB 4.41Å; F528-V571 HydrophobicContact CZ-CG1 3.63Å
529P94.4Very high93.4Very high71 Ų7151 Ų5146%0.46129%0.291SS..SBendcis-71.21321.429.2-35.3000113.3I504 Y505 G527I504-P529 HydrophobicContact CG2-CB 3.75Å; Y505-P529 CarbonylContact O-C 3.48Å; Y505-P529 VanDerWaalsContact O-CA 3.24Å; Y505-P529 WeakPolarHBondContact O-CA 3.23Å; G527-P529 CarbonylContact O-C 3.52Å
530R93.8Very high93.6Very high36 Ų3647 Ų4714%0.13627%0.265CS..EExtended strand (participates in β ladder)trans-88.4117177.2-69.7-175.4-171.8176.911.5109I504 Y505 R526 G527 F528 V571 W573I504-R530 WeakPolarHBondContact CA-O 3.48Å; Y505-R530 PolarHBondContact N-O 2.93Å; Y505-R530 PolarHBondContact O-N 3.3Å; R526-R530 PolarHBondContact O-NE 3.38Å; R526-R530 PolarHBondContact O-NH2 3.06Å; G527-R530 WeakPolarHBondContact O-CG 3.4Å; F528-R530 HydrophobicContact CD1-CB 4.26Å; F528-R530 HydrophobicContact CD1-CG 3.86Å; F528-R530 HydrophobicContact CE1-CB 4.27Å; F528-R530 HydrophobicContact CE1-CG 3.88Å; F528-R530 HydrophobicContact CG-CG 4.25Å; F528-R530 HydrophobicContact CZ-CG 4.28Å; R530-V571 PolarHBondContact NH2-O 3.03Å; R530-W573 HydrophobicContact CB-CH2 4.44Å; R530-W573 HydrophobicContact CB-CZ2 4.33Å
531H93.9Very high93.8Very high49 Ų4947.5 Ų47.523%0.22725%0.25CC..EExtended strand (participates in β ladder)trans-91.4136.9177.1-67.6-85.9000110.7T580H531-T580 WeakPolarHBondContact O-CA 3.49Å
532C97.1Very high93.8Very high2 Ų246.3 Ų46.31%0.01424%0.244CC..EExtended strand (participates in β ladder)trans-138.7157.3177.7-47.20000111R502 I503 H578 K579R502-C532 WeakPolarHBondContact CA-O 3.21Å; I503-C532 HydrophobicContact CB-CB 4.3Å; I503-C532 PolarHBondContact N-O 2.95Å; I503-C532 PolarHBondContact O-N 3.49Å; C532-H578 HydrophobicContact CB-CB 4.22Å; C532-K579 CarbonylContact C-O 3.12Å; C532-K579 WeakPolarHBondContact CA-O 3.4Å
533Y97.8Very high93.9Very high1 Ų142.6 Ų42.60%0.00422%0.218CC..EExtended strand (participates in β ladder)trans-132.5140.6-171.1-45-71000112.4L356 P358 T500 I501 R502 K579 T580 F582 Y591L356-Y533 WeakPolarHBondContact O-CE2 3.35Å; L356-Y533 PolarHBondContact O-OH 3.01Å; P358-Y533 WeakPolarHBondContact CD-OH 3.35Å; P358-Y533 HydrophobicContact CG-CE1 4.36Å; T500-Y533 HydrophobicContact CG2-CD1 4.13Å; T500-Y533 HydrophobicContact CG2-CG 4.4Å; I501-Y533 WeakPolarHBondContact O-CA 3.48Å; R502-Y533 HydrophobicContact CB-CD1 4.4Å; R502-Y533 HydrophobicContact CG-CD1 4.08Å; R502-Y533 HydrophobicContact CG-CE1 3.89Å; Y533-K579 PolarHBondContact N-O 2.6Å; Y533-T580 WeakPolarHBondContact CE2-O 3.43Å; Y533-F582 AromaticContact CD1-CD2 3.83Å; Y533-F582 HydrophobicContact CD1-CD2 3.83Å; Y533-F582 HydrophobicContact CD2-CB 3.95Å; Y533-F582 HydrophobicContact CD2-CD2 4.29Å; Y533-F582 HydrophobicContact CE1-CB 4.39Å; Y533-F582 HydrophobicContact CE1-CD2 4.04Å; Y533-F582 HydrophobicContact CE2-CB 3.61Å; Y533-F582 HydrophobicContact CE2-CD2 4.48Å; Y533-F582 HydrophobicContact CG-CB 4.47Å; Y533-F582 AromaticContact CG-CD2 3.97Å; Y533-F582 HydrophobicContact CG-CD2 3.97Å; Y533-Y591 PolarHBondContact O-OH 3.42Å; Y533-Y591 VanDerWaalsContact O-OH 3.11Å
534L98.2Very high93.9Very high1 Ų141.8 Ų41.81%0.00522%0.215CC..EExtended strand (participates in β ladder)trans-134.4147.5169.8-71.3166.7000108.7T500 I501 I503 V543 L544 L547 Y596 L597T500-L534 CarbonylContact C-O 3.53Å; T500-L534 WeakPolarHBondContact CA-O 3.31Å; T500-L534 WeakPolarHBondContact CG2-O 3.39Å; I501-L534 HydrophobicContact CB-CB 4.08Å; I501-L534 HydrophobicContact CG2-CB 4.38Å; I501-L534 PolarHBondContact N-O 3.33Å; I501-L534 PolarHBondContact O-N 2.75Å; I503-L534 HydrophobicContact CD1-CD1 3.96Å; L534-V543 HydrophobicContact CD1-CB 4.32Å; L534-V543 HydrophobicContact CD1-CG1 3.85Å; L534-V543 HydrophobicContact CD2-CB 4.36Å; L534-V543 HydrophobicContact CD2-CG1 3.81Å; L534-L544 HydrophobicContact CD1-CB 4.23Å; L534-L547 HydrophobicContact CD1-CD1 3.99Å; L534-Y596 HydrophobicContact CD2-CE1 3.73Å; L534-L597 HydrophobicContact CD2-CD2 3.68Å
535P97.8Very high94.1Very high0 Ų045.2 Ų45.20%023%0.227CC..EExtended strand (participates in β ladder)trans-66.8145.5169.228.7-34.5000110.4L492 H495 S537 G540 L597L492-P535 HydrophobicContact CD1-CB 4.37Å; H495-P535 HydrophobicContact CB-CB 3.87Å; P535-S537 PolarHBondContact O-N 2.75Å; P535-G540 WeakPolarHBondContact O-CA 3.13Å; P535-L597 HydrophobicContact CG-CD1 3.84Å; P535-L597 HydrophobicContact CG-CD2 4.49Å
536D97.2Very high94.4Very high20 Ų2044.5 Ų44.511%0.10722%0.22CC..SBendtrans-79.848.2172.7-169.726.6000111.1L487 K499 I501 R541L487-D536 WeakPolarHBondContact CD1-OD2 3.29Å; L487-D536 HydrophobicContact CD2-CB 3.87Å; L487-D536 VanDerWaalsContact CD2-CG 3.45Å; L487-D536 WeakPolarHBondContact CD2-OD2 3.44Å; K499-D536 HydrophobicContact CB-CB 4Å; K499-D536 WeakPolarHBondContact O-CB 3.5Å; K499-D536 PolarHBondContact O-N 2.77Å; I501-D536 HydrophobicContact CG1-CB 4.22Å; D536-R541 VanDerWaalsContact C-NH1 3.31Å; D536-R541 PolarHBondContact O-NH1 3.33Å; D536-R541 IonicContact OD1-CZ 3.56Å; D536-R541 IonicContact OD1-NH1 3.48Å; D536-R541 PolarHBondContact OD1-NH1 3.39Å; D536-R541 IonicContact OD2-NH1 3.22Å
537S96Very high95.1Very high28 Ų2837.6 Ų37.620%0.19619%0.194CC..SBendtrans-91.4168.8169.270.10000110P535 K539 G540 R541P535-S537 PolarHBondContact O-N 2.75Å; S537-K539 VanDerWaalsContact C-N 3.3Å; S537-K539 PolarHBondContact O-N 2.84Å; S537-G540 PolarHBondContact O-N 2.99Å; S537-G540 PolarHBondContact OG-N 2.84Å; S537-G540 VanDerWaalsContact OG-N 3.07Å; S537-R541 PolarHBondContact O-N 2.76Å
538E94.8Very high95.8Very high162 Ų16234.8 Ų34.876%0.75716%0.164SC*.Hα-helixtrans-57.4-45.2173.5-177175.8-17300111.8G540 R541 K542E538-G540 PolarHBondContact O-N 3.49Å; E538-R541 PolarHBondContact O-N 2.97Å; E538-K542 WeakPolarHBondContact O-CB 3.48Å; E538-K542 PolarHBondContact O-N 2.94Å
539K95.5Very high96.1Very high77 Ų7733 Ų3334%0.33516%0.156SC..Hα-helixtrans-63.5-39.3177-161173.1-166.3169.30112.3S537 K542 V543 L597 D598 L601S537-K539 VanDerWaalsContact C-N 3.3Å; S537-K539 PolarHBondContact O-N 2.84Å; K539-K542 WeakPolarHBondContact O-CB 3.32Å; K539-K542 PolarHBondContact O-N 2.62Å; K539-V543 WeakPolarHBondContact O-CG2 3.33Å; K539-V543 PolarHBondContact O-N 2.84Å; K539-L597 HydrophobicContact CB-CD1 4.22Å; K539-L597 HydrophobicContact CD-CB 3.97Å; K539-L597 HydrophobicContact CD-CD1 4.24Å; K539-L597 HydrophobicContact CG-CB 4.21Å; K539-L597 HydrophobicContact CG-CD1 4.23Å; K539-D598 WeakPolarHBondContact CE-OD1 3.49Å; K539-D598 IonicContact NZ-OD1 3.89Å; K539-D598 PolarHBondContact NZ-OD1 3.33Å; K539-D598 IonicContact NZ-OD2 3.73Å; K539-D598 PolarHBondContact NZ-OD2 2.96Å; K539-L601 HydrophobicContact CG-CD1 4.44Å
540G96.7Very high96.1Very high0 Ų029.6 Ų29.60%014%0.135CC..Hα-helixtrans-67-39.2174.200000113.4P535 S537 E538 V543 L544P535-G540 WeakPolarHBondContact O-CA 3.13Å; S537-G540 PolarHBondContact O-N 2.99Å; S537-G540 PolarHBondContact OG-N 2.84Å; S537-G540 VanDerWaalsContact OG-N 3.07Å; E538-G540 PolarHBondContact O-N 3.49Å; G540-V543 PolarHBondContact O-N 2.86Å; G540-L544 PolarHBondContact O-N 3.06Å
541R95.9Very high96.2Very high65 Ų6527.9 Ų27.925%0.24513%0.128CC..Hα-helixtrans-66.8-34.5172.2-72.5-173.5-66.2-85.4-2.9112.6I369 I501 D536 S537 E538 L544 K545I369-R541 HydrophobicContact CG2-CG 4.12Å; I501-R541 HydrophobicContact CD1-CG 3.86Å; D536-R541 VanDerWaalsContact C-NH1 3.31Å; D536-R541 PolarHBondContact O-NH1 3.33Å; D536-R541 IonicContact OD1-CZ 3.56Å; D536-R541 IonicContact OD1-NH1 3.48Å; D536-R541 PolarHBondContact OD1-NH1 3.39Å; D536-R541 IonicContact OD2-NH1 3.22Å; S537-R541 PolarHBondContact O-N 2.76Å; E538-R541 PolarHBondContact O-N 2.97Å; R541-L544 PolarHBondContact O-N 3.13Å; R541-K545 WeakPolarHBondContact O-CG 3.46Å; R541-K545 PolarHBondContact O-N 3.17Å; R541-K545 VanDerWaalsContact O-N 3.09Å
542K95.5Very high96.2Very high71 Ų7127.4 Ų27.431%0.30913%0.127SC..Hα-helixtrans-62.9-50171171.3172.2173.6151.30111.5E538 K539 L544 K545 L546 L601 E611E538-K542 WeakPolarHBondContact O-CB 3.48Å; E538-K542 PolarHBondContact O-N 2.94Å; K539-K542 WeakPolarHBondContact O-CB 3.32Å; K539-K542 PolarHBondContact O-N 2.62Å; K542-L544 VanDerWaalsContact C-N 3.34Å; K542-L544 PolarHBondContact O-N 2.84Å; K542-K545 PolarHBondContact O-N 3.27Å; K542-L546 HydrophobicContact CG-CD1 4.32Å; K542-L546 WeakPolarHBondContact O-CG 3.36Å; K542-L546 PolarHBondContact O-N 2.89Å; K542-L601 HydrophobicContact CG-CD2 4.36Å; K542-E611 WeakPolarHBondContact CD-OE1 3.01Å; K542-E611 WeakPolarHBondContact CE-OE1 3.28Å; K542-E611 WeakPolarHBondContact CE-OE2 3.49Å; K542-E611 IonicContact NZ-OE1 3.35Å; K542-E611 PolarHBondContact NZ-OE1 3.2Å; K542-E611 IonicContact NZ-OE2 2.96Å; K542-E611 PolarHBondContact NZ-OE2 2.93Å
543V97.2Very high96Very high0 Ų028.7 Ų28.70%013%0.132CC..Hα-helixtrans-56.8-46174.1170.30000111.1L534 K539 G540 K545 L546 L547 L597 V600 L601L534-V543 HydrophobicContact CD1-CB 4.32Å; L534-V543 HydrophobicContact CD1-CG1 3.85Å; L534-V543 HydrophobicContact CD2-CB 4.36Å; L534-V543 HydrophobicContact CD2-CG1 3.81Å; K539-V543 WeakPolarHBondContact O-CG2 3.33Å; K539-V543 PolarHBondContact O-N 2.84Å; G540-V543 PolarHBondContact O-N 2.86Å; V543-K545 PolarHBondContact O-N 3.22Å; V543-L546 PolarHBondContact O-N 2.82Å; V543-L547 HydrophobicContact CG1-CD1 3.82Å; V543-L547 HydrophobicContact CG1-CG 4.17Å; V543-L547 WeakPolarHBondContact O-CG 3.46Å; V543-L547 PolarHBondContact O-N 3.3Å; V543-L597 HydrophobicContact CG2-CD2 4.21Å; V543-V600 HydrophobicContact CB-CG1 4.4Å; V543-V600 HydrophobicContact CG1-CG1 3.65Å; V543-V600 HydrophobicContact CG2-CG1 3.76Å; V543-L601 HydrophobicContact CG2-CD1 4.38Å; V543-L601 HydrophobicContact CG2-CD2 3.75Å; V543-L601 HydrophobicContact CG2-CG 3.8Å
544L96.7Very high95.8Very high0 Ų030.2 Ų30.20%014%0.138CC..Hα-helixtrans-56.5-47.1176.4174.666.9000112.4I369 V372 M483 Y485 I501 I503 L534 G540 R541 K542 L546 L547 L548I369-L544 HydrophobicContact CD1-CD2 3.41Å; I369-L544 VanDerWaalsContact CD1-CD2 3.41Å; I369-L544 HydrophobicContact CG2-CD2 4.09Å; V372-L544 HydrophobicContact CG2-CD2 4.1Å; M483-L544 HydrophobicContact CE-CD1 4.23Å; Y485-L544 HydrophobicContact CG-CD1 4.42Å; I501-L544 HydrophobicContact CD1-CD2 4.3Å; I501-L544 HydrophobicContact CG2-CD1 4.39Å; I501-L544 HydrophobicContact CG2-CD2 4.08Å; I503-L544 HydrophobicContact CD1-CD1 3.8Å; I503-L544 HydrophobicContact CG1-CD1 4.08Å; L534-L544 HydrophobicContact CD1-CB 4.23Å; G540-L544 PolarHBondContact O-N 3.06Å; R541-L544 PolarHBondContact O-N 3.13Å; K542-L544 VanDerWaalsContact C-N 3.34Å; K542-L544 PolarHBondContact O-N 2.84Å; L544-L546 VanDerWaalsContact C-N 3.27Å; L544-L546 PolarHBondContact O-N 3.32Å; L544-L547 PolarHBondContact O-N 3.5Å; L544-L547 VanDerWaalsContact O-N 3.15Å; L544-L548 WeakPolarHBondContact O-CG 3.47Å; L544-L548 PolarHBondContact O-N 2.59Å
545K95.7Very high95.7Very high93 Ų9330.2 Ų30.240%0.40414%0.138SC..Hα-helixtrans-58.6-39.9179.3-74.3175.4178.8-177.10112.1G371 V372 R541 K542 V543 L548 V549 T614G371-K545 VanDerWaalsContact O-CE 3.29Å; G371-K545 WeakPolarHBondContact O-CE 3.35Å; V372-K545 HydrophobicContact CG2-CG 4.36Å; R541-K545 WeakPolarHBondContact O-CG 3.46Å; R541-K545 PolarHBondContact O-N 3.17Å; R541-K545 VanDerWaalsContact O-N 3.09Å; K542-K545 PolarHBondContact O-N 3.27Å; V543-K545 PolarHBondContact O-N 3.22Å; K545-L548 PolarHBondContact O-N 2.9Å; K545-V549 PolarHBondContact O-N 2.92Å; K545-T614 HydrophobicContact CB-CG2 4.43Å
546L96.4Very high95.6Very high6 Ų630.2 Ų30.23%0.03114%0.138CC..Hα-helixtrans-73.2-34177.4-61.4168.6000112K542 V543 L544 L548 V549 A550 L601 L604 I609 S610 T614K542-L546 HydrophobicContact CG-CD1 4.32Å; K542-L546 WeakPolarHBondContact O-CG 3.36Å; K542-L546 PolarHBondContact O-N 2.89Å; V543-L546 PolarHBondContact O-N 2.82Å; L544-L546 VanDerWaalsContact C-N 3.27Å; L544-L546 PolarHBondContact O-N 3.32Å; L546-L548 VanDerWaalsContact C-N 3.33Å; L546-L548 PolarHBondContact O-N 3.23Å; L546-V549 PolarHBondContact O-N 2.99Å; L546-A550 WeakPolarHBondContact O-CB 3.17Å; L546-A550 PolarHBondContact O-N 2.84Å; L546-L601 HydrophobicContact CD1-CD2 3.44Å; L546-L601 VanDerWaalsContact CD1-CD2 3.44Å; L546-L604 HydrophobicContact CB-CD1 3.84Å; L546-I609 HydrophobicContact CB-CG2 4.16Å; L546-I609 HydrophobicContact CD2-CG2 4Å; L546-S610 VanDerWaalsContact CD2-O 3.23Å; L546-S610 WeakPolarHBondContact CD2-O 3.25Å; L546-T614 HydrophobicContact CD2-CG2 3.81Å
547L97.2Very high95.6Very high0 Ų029.3 Ų29.30%013%0.133CC..Hα-helixtrans-65.8-31.3171.5-72.3172.9000113.1M483 I503 L534 V543 L544 A550 W551 I556 V576 L604M483-L547 HydrophobicContact CE-CB 4.36Å; I503-L547 HydrophobicContact CD1-CD1 3.8Å; L534-L547 HydrophobicContact CD1-CD1 3.99Å; V543-L547 HydrophobicContact CG1-CD1 3.82Å; V543-L547 HydrophobicContact CG1-CG 4.17Å; V543-L547 WeakPolarHBondContact O-CG 3.46Å; V543-L547 PolarHBondContact O-N 3.3Å; L544-L547 PolarHBondContact O-N 3.5Å; L544-L547 VanDerWaalsContact O-N 3.15Å; L547-A550 PolarHBondContact O-N 3.19Å; L547-W551 WeakPolarHBondContact O-CB 3.5Å; L547-W551 PolarHBondContact O-N 2.68Å; L547-I556 HydrophobicContact CD2-CD1 3.68Å; L547-V576 HydrophobicContact CD2-CG1 3.82Å; L547-L604 HydrophobicContact CD2-CD1 4.22Å; L547-L604 HydrophobicContact CD2-CD2 4.24Å; L547-L604 HydrophobicContact CG-CD1 4.32Å
548L95.3Very high95.6Very high6 Ų628.3 Ų28.33%0.03113%0.126CC..Hα-helixtrans-64-51171.2-65.2173000110.5V372 R377 M483 Y485 L544 K545 L546 A550 W551 D552V372-L548 HydrophobicContact CG1-CD1 3.78Å; R377-L548 HydrophobicContact CG-CD2 4.28Å; M483-L548 HydrophobicContact CE-CD2 3.78Å; M483-L548 HydrophobicContact SD-CD2 3.78Å; Y485-L548 HydrophobicContact CD1-CD2 3.81Å; Y485-L548 HydrophobicContact CE1-CD2 3.33Å; L544-L548 WeakPolarHBondContact O-CG 3.47Å; L544-L548 PolarHBondContact O-N 2.59Å; K545-L548 PolarHBondContact O-N 2.9Å; L546-L548 VanDerWaalsContact C-N 3.33Å; L546-L548 PolarHBondContact O-N 3.23Å; L548-A550 VanDerWaalsContact C-N 3.26Å; L548-A550 PolarHBondContact O-N 2.74Å; L548-W551 WeakPolarHBondContact O-CB 3.26Å; L548-W551 PolarHBondContact O-N 2.7Å; L548-W551 VanDerWaalsContact O-N 3.08Å; L548-D552 PolarHBondContact O-N 2.98Å
549V94.4Very high95.6Very high4 Ų421 Ų212%0.0249%0.092CC..Hα-helixtrans-59.2-38.4175.8176.40000111.4K545 L546 R553 I609 T614K545-V549 PolarHBondContact O-N 2.92Å; L546-V549 PolarHBondContact O-N 2.99Å; V549-R553 HydrophobicContact CG1-CG 4.32Å; V549-R553 VanDerWaalsContact O-CB 3.24Å; V549-R553 WeakPolarHBondContact O-CB 3.06Å; V549-R553 VanDerWaalsContact O-CG 3.23Å; V549-R553 WeakPolarHBondContact O-CG 3.38Å; V549-R553 PolarHBondContact O-N 2.85Å; V549-I609 HydrophobicContact CB-CG2 4.18Å; V549-I609 HydrophobicContact CG1-CG2 4.01Å; V549-T614 HydrophobicContact CG2-CG2 4.06Å
550A95.9Very high95.4Very high0 Ų018 Ų180%08%0.084CC..Hα-helixtrans-64.1-41.8174.300000112.7L546 L547 L548 R553 R554 L555 I556 L604 I609L546-A550 WeakPolarHBondContact O-CB 3.17Å; L546-A550 PolarHBondContact O-N 2.84Å; L547-A550 PolarHBondContact O-N 3.19Å; L548-A550 VanDerWaalsContact C-N 3.26Å; L548-A550 PolarHBondContact O-N 2.74Å; A550-R553 CarbonylContact O-C 3.56Å; A550-R553 PolarHBondContact O-N 2.99Å; A550-R554 PolarHBondContact O-N 3.15Å; A550-R554 VanDerWaalsContact O-N 3.15Å; A550-L555 HydrophobicContact CB-CB 4.49Å; A550-L555 PolarHBondContact O-N 3.49Å; A550-I556 HydrophobicContact CB-CD1 3.56Å; A550-I556 HydrophobicContact CB-CG1 4.29Å; A550-L604 HydrophobicContact CB-CD2 3.78Å; A550-I609 VanDerWaalsContact CA-CD1 3.45Å; A550-I609 HydrophobicContact CB-CD1 3.35Å
551W95.5Very high94.9Very high0 Ų022.1 Ų22.10%011%0.109CC..Hα-helixtrans-62.5-45.5176.7170.8-93.2000112T379 Q478 M483 Y505 I507 L547 L548 R554 I556 F557T379-W551 HydrophobicContact CG2-CZ2 4.28Å; Q478-W551 HydrophobicContact CG-CZ3 4.39Å; Q478-W551 PolarHBondContact NE2-O 3.29Å; M483-W551 HydrophobicContact CB-CD2 3.64Å; M483-W551 HydrophobicContact CB-CE3 4.08Å; M483-W551 HydrophobicContact CB-CG 4Å; M483-W551 HydrophobicContact CB-CH2 4.47Å; M483-W551 HydrophobicContact CB-CZ2 4.08Å; M483-W551 HydrophobicContact CB-CZ3 4.47Å; M483-W551 HydrophobicContact CG-CD2 4.44Å; M483-W551 HydrophobicContact SD-CB 3.68Å; M483-W551 HydrophobicContact SD-CD2 4.15Å; M483-W551 HydrophobicContact SD-CG 3.71Å; Y505-W551 HydrophobicContact CD1-CD2 4.47Å; Y505-W551 AromaticContact CD1-CE3 3.57Å; Y505-W551 HydrophobicContact CD1-CE3 3.57Å; Y505-W551 HydrophobicContact CD1-CH2 4.41Å; Y505-W551 AromaticContact CD1-CZ3 3.53Å; Y505-W551 HydrophobicContact CD1-CZ3 3.53Å; Y505-W551 HydrophobicContact CE1-CD2 4.33Å; Y505-W551 AromaticContact CE1-CE3 3.58Å; Y505-W551 HydrophobicContact CE1-CE3 3.58Å; Y505-W551 HydrophobicContact CE1-CZ3 4.05Å; I507-W551 HydrophobicContact CD1-CH2 4.31Å; I507-W551 HydrophobicContact CD1-CZ3 4.22Å; I507-W551 HydrophobicContact CG1-CH2 4.14Å; I507-W551 HydrophobicContact CG1-CZ3 4.46Å; L547-W551 WeakPolarHBondContact O-CB 3.5Å; L547-W551 PolarHBondContact O-N 2.68Å; L548-W551 WeakPolarHBondContact O-CB 3.26Å; L548-W551 PolarHBondContact O-N 2.7Å; L548-W551 VanDerWaalsContact O-N 3.08Å; W551-R554 WeakPolarHBondContact O-CA 3.32Å; W551-R554 PolarHBondContact O-N 3.43Å; W551-I556 HydrophobicContact CB-CG1 4.12Å; W551-I556 HydrophobicContact CE3-CG1 4.35Å; W551-F557 HydrophobicContact CZ3-CD2 4.08Å; W551-F557 AromaticContact CZ3-CE2 3.98Å; W551-F557 HydrophobicContact CZ3-CE2 3.98Å
552D92.6Very high93.9Very high39 Ų3920 Ų2021%0.20910%0.104CC..Hα-helixtrans-76.6-27-179.9-62.8-61.4000113R377 L548 R554R377-D552 WeakPolarHBondContact CD-OD2 3.27Å; R377-D552 IonicContact CZ-OD2 3.05Å; R377-D552 IonicContact NE-OD2 3.37Å; R377-D552 IonicContact NH1-OD2 2.89Å; R377-D552 PolarHBondContact NH1-OD2 3.23Å; L548-D552 PolarHBondContact O-N 2.98Å; D552-R554 PolarHBondContact O-N 3.31Å
553R92.9Very high92.6Very high29 Ų2921.2 Ų21.211%0.10912%0.122CC..THydrogen-bonded Turntrans-74.85.9163.5-68.4179.5-176.5-176.41.2113.3V473 T475 G476 V549 A550 L555 G608 S613V473-R553 HydrophobicContact CG1-CG 4.47Å; T475-R553 CarbonylContact C-O 3.6Å; T475-R553 WeakPolarHBondContact CA-O 3.12Å; T475-R553 WeakPolarHBondContact CB-O 3.19Å; T475-R553 HydrophobicContact CG2-CB 4.34Å; G476-R553 PolarHBondContact N-O 3.45Å; V549-R553 HydrophobicContact CG1-CG 4.32Å; V549-R553 VanDerWaalsContact O-CB 3.24Å; V549-R553 WeakPolarHBondContact O-CB 3.06Å; V549-R553 VanDerWaalsContact O-CG 3.23Å; V549-R553 WeakPolarHBondContact O-CG 3.38Å; V549-R553 PolarHBondContact O-N 2.85Å; A550-R553 CarbonylContact O-C 3.56Å; A550-R553 PolarHBondContact O-N 2.99Å; R553-L555 HydrophobicContact CB-CD1 3.85Å; R553-L555 HydrophobicContact CB-CG 4.35Å; R553-L555 PolarHBondContact O-N 2.93Å; R553-G608 PolarHBondContact NH1-O 2.91Å; R553-S613 PolarHBondContact NH1-OG 2.62Å; R553-S613 PolarHBondContact NH2-OG 2.59Å
554R94.4Very high90.8Very high33 Ų3325.1 Ų25.113%0.12515%0.145CC..THydrogen-bonded Turntrans61.434.1176.3-62-179.568.7-169.11114.7G476 T477 Q478 E515 A550 W551 D552G476-R554 CarbonylContact C-O 3.43Å; G476-R554 WeakPolarHBondContact CA-O 3.4Å; G476-R554 PolarHBondContact N-O 2.71Å; G476-R554 VanDerWaalsContact O-CB 3.23Å; G476-R554 WeakPolarHBondContact O-CB 3.31Å; T477-R554 PolarHBondContact N-O 3.1Å; T477-R554 PolarHBondContact O-NH2 2.85Å; Q478-R554 VanDerWaalsContact CB-C 3.48Å; Q478-R554 HydrophobicContact CB-CB 3.75Å; Q478-R554 HydrophobicContact CB-CG 4.44Å; Q478-R554 WeakPolarHBondContact CB-O 3.49Å; Q478-R554 PolarHBondContact N-O 2.98Å; Q478-R554 VanDerWaalsContact O-CZ 3.28Å; Q478-R554 PolarHBondContact O-NE 2.83Å; Q478-R554 PolarHBondContact O-NH2 2.82Å; E515-R554 IonicContact OE1-CZ 2.68Å; E515-R554 IonicContact OE1-NH1 2.73Å; E515-R554 PolarHBondContact OE1-NH1 3.31Å; E515-R554 IonicContact OE1-NH2 2.64Å; E515-R554 PolarHBondContact OE1-NH2 3.21Å; A550-R554 PolarHBondContact O-N 3.15Å; A550-R554 VanDerWaalsContact O-N 3.15Å; W551-R554 WeakPolarHBondContact O-CA 3.32Å; W551-R554 PolarHBondContact O-N 3.43Å; D552-R554 PolarHBondContact O-N 3.31Å
555L95.3Very high89.2Confident2 Ų229 Ų291%0.0117%0.169CC..  trans-107.6-6.2-170.5-77164.3000116.2K474 A550 R553 N574 Q607 I609K474-L555 HydrophobicContact CG-CD2 4.45Å; A550-L555 HydrophobicContact CB-CB 4.49Å; A550-L555 PolarHBondContact O-N 3.49Å; R553-L555 HydrophobicContact CB-CD1 3.85Å; R553-L555 HydrophobicContact CB-CG 4.35Å; R553-L555 PolarHBondContact O-N 2.93Å; L555-N574 PolarHBondContact O-ND2 3.47Å; L555-Q607 HydrophobicContact CD1-CB 4.36Å; L555-I609 HydrophobicContact CD1-CD1 3.89Å; L555-I609 HydrophobicContact CD1-CG1 4.46Å
556I97.4Very high88.3Confident0 Ų027.3 Ų27.30%018%0.178CC..SBendtrans-77-35.2-178.5-53.4-66.3000112Q478 Y505 L547 A550 W551 W573 N574Q478-I556 VanDerWaalsContact OE1-N 3.08Å; Y505-I556 HydrophobicContact CE1-CG1 4.4Å; Y505-I556 HydrophobicContact CE1-CG2 4.23Å; Y505-I556 HydrophobicContact CE2-CG2 4.21Å; L547-I556 HydrophobicContact CD2-CD1 3.68Å; A550-I556 HydrophobicContact CB-CD1 3.56Å; A550-I556 HydrophobicContact CB-CG1 4.29Å; W551-I556 HydrophobicContact CB-CG1 4.12Å; W551-I556 HydrophobicContact CE3-CG1 4.35Å; I556-W573 HydrophobicContact CG2-CE3 4.02Å; I556-W573 HydrophobicContact CG2-CZ3 3.76Å; I556-N574 PolarHBondContact O-N 2.93Å
557F97Very high87.3Confident0 Ų029.6 Ų29.60%019%0.188CC..EExtended strand (participates in β ladder)trans-130.6162.8-179.9-54.4-89000111.6Q478 Y505 I507 F528 W551 V571 I572 W573Q478-F557 WeakPolarHBondContact CA-O 3.43Å; Q478-F557 VanDerWaalsContact CB-O 3.24Å; Q478-F557 WeakPolarHBondContact CB-O 3.46Å; Q478-F557 HydrophobicContact CG-CB 4.15Å; Q478-F557 HydrophobicContact CG-CD2 4.31Å; Q478-F557 PolarHBondContact N-O 2.85Å; Y505-F557 AromaticContact CD1-CE2 3.77Å; Y505-F557 HydrophobicContact CD1-CE2 3.77Å; Y505-F557 HydrophobicContact CD1-CZ 4.34Å; Y505-F557 HydrophobicContact CD2-CE2 4.01Å; Y505-F557 AromaticContact CD2-CZ 3.76Å; Y505-F557 HydrophobicContact CD2-CZ 3.76Å; Y505-F557 HydrophobicContact CE1-CE2 4.3Å; Y505-F557 HydrophobicContact CE2-CZ 4.42Å; Y505-F557 AromaticContact CG-CE2 3.59Å; Y505-F557 HydrophobicContact CG-CE2 3.59Å; Y505-F557 AromaticContact CG-CZ 3.7Å; Y505-F557 HydrophobicContact CG-CZ 3.7Å; I507-F557 HydrophobicContact CD1-CB 4.06Å; I507-F557 HydrophobicContact CD1-CD2 3.43Å; I507-F557 VanDerWaalsContact CD1-CD2 3.43Å; I507-F557 HydrophobicContact CD1-CE2 3.97Å; I507-F557 HydrophobicContact CD1-CG 3.78Å; F528-F557 HydrophobicContact CE1-CE1 4.02Å; F528-F557 HydrophobicContact CE1-CE2 4.42Å; F528-F557 AromaticContact CE1-CZ 3.89Å; F528-F557 HydrophobicContact CE1-CZ 3.89Å; F528-F557 HydrophobicContact CZ-CD1 4.04Å; F528-F557 AromaticContact CZ-CE1 3.74Å; F528-F557 HydrophobicContact CZ-CE1 3.74Å; F528-F557 HydrophobicContact CZ-CZ 4.08Å; W551-F557 HydrophobicContact CZ3-CD2 4.08Å; W551-F557 AromaticContact CZ3-CE2 3.98Å; W551-F557 HydrophobicContact CZ3-CE2 3.98Å; F557-V571 HydrophobicContact CB-CG1 3.93Å; F557-V571 HydrophobicContact CD1-CG1 4.06Å; F557-V571 HydrophobicContact CG-CG1 4.16Å; F557-I572 CarbonylContact C-O 3.55Å; F557-I572 WeakPolarHBondContact CA-O 3.24Å; F557-I572 VanDerWaalsContact CB-O 3.25Å; F557-I572 WeakPolarHBondContact CB-O 3.47Å; F557-I572 WeakPolarHBondContact CD1-O 3.48Å; F557-W573 HydrophobicContact CD1-CD2 4.24Å; F557-W573 AromaticContact CD1-CE3 3.9Å; F557-W573 HydrophobicContact CD1-CE3 3.9Å; F557-W573 HydrophobicContact CD1-CZ3 4.31Å; F557-W573 AromaticContact CE1-CD2 3.72Å; F557-W573 HydrophobicContact CE1-CD2 3.72Å; F557-W573 AromaticContact CE1-CE3 3.33Å; F557-W573 HydrophobicContact CE1-CE3 3.33Å; F557-W573 AromaticContact CE1-CH2 3.77Å; F557-W573 HydrophobicContact CE1-CH2 3.77Å; F557-W573 HydrophobicContact CE1-CZ2 4.14Å; F557-W573 AromaticContact CE1-CZ3 3.37Å; F557-W573 HydrophobicContact CE1-CZ3 3.37Å; F557-W573 HydrophobicContact CE2-CZ3 4.21Å; F557-W573 AromaticContact CZ-CE3 3.77Å; F557-W573 HydrophobicContact CZ-CE3 3.77Å; F557-W573 AromaticContact CZ-CH2 3.69Å; F557-W573 HydrophobicContact CZ-CH2 3.69Å; F557-W573 HydrophobicContact CZ-CZ2 4.44Å; F557-W573 AromaticContact CZ-CZ3 3.31Å; F557-W573 HydrophobicContact CZ-CZ3 3.31Å
558A95.3Very high86.8Confident8 Ų832.5 Ų32.57%0.06621%0.209CC..EExtended strand (participates in β ladder)trans-138.7173.7170.100000110.2V571 I572 N574A558-V571 WeakPolarHBondContact O-CA 3.5Å; A558-I572 HydrophobicContact CB-CG1 4.28Å; A558-I572 PolarHBondContact N-O 3.36Å; A558-I572 PolarHBondContact O-N 3.47Å; A558-N574 HydrophobicContact CB-CB 4.11Å
559I95.3Very high86.6Confident8 Ų833 Ų334%0.04121%0.212CC..EExtended strand (participates in β ladder)trans-97.7129.4162.2-60.4-175.8000108.1P479 Q512 H516 F523 T570P479-I559 HydrophobicContact CG-CD1 3.73Å; P479-I559 HydrophobicContact CG-CG1 3.6Å; Q512-I559 HydrophobicContact CG-CD1 3.88Å; Q512-I559 HydrophobicContact CG-CG2 4.47Å; H516-I559 HydrophobicContact CB-CD1 4.39Å; H516-I559 WeakPolarHBondContact CD2-CD1 3.49Å; F523-I559 HydrophobicContact CB-CD1 3.76Å; F523-I559 HydrophobicContact CB-CG2 4.24Å; F523-I559 HydrophobicContact CD1-CD1 3.35Å; F523-I559 HydrophobicContact CD2-CD1 3.91Å; F523-I559 HydrophobicContact CD2-CG1 4.48Å; F523-I559 HydrophobicContact CE1-CD1 3.82Å; F523-I559 HydrophobicContact CE2-CD1 4.34Å; F523-I559 HydrophobicContact CG-CD1 3.41Å; F523-I559 VanDerWaalsContact CG-CD1 3.41Å; F523-I559 HydrophobicContact CG-CG1 4.33Å; F523-I559 HydrophobicContact CZ-CD1 4.3Å; I559-T570 WeakPolarHBondContact CA-O 3.26Å
560G90.6Very high86.5Confident15 Ų1533 Ų3316%0.15521%0.212CC..EExtended strand (participates in β ladder)trans-170.7-148.6178.900000111.6S568 D569 T570G560-S568 CarbonylContact O-C 3.59Å; G560-D569 PolarHBondContact O-N 3.2Å; G560-T570 PolarHBondContact N-O 3Å; G560-T570 PolarHBondContact O-N 2.95Å
561T85.9Confident86.4Confident86 Ų8633 Ų3353%0.52821%0.212SC..  trans-104.4129.2177.9-56.10000110.6S563 G566 E567T561-S563 PolarHBondContact O-N 3.41Å; T561-G566 WeakPolarHBondContact CG2-O 3.42Å; T561-E567 CarbonylContact C-O 3.57Å; T561-E567 WeakPolarHBondContact CA-O 3.5Å
562S75.8Confident86.3Confident20 Ų2035.1 Ų35.114%0.1422%0.223CC..  trans-64.5118.6177.3171.20000111.7T564 T565 G566 E567S562-T564 PolarHBondContact O-N 3.04Å; S562-T564 PolarHBondContact OG-N 3.4Å; S562-T565 WeakPolarHBondContact CB-OG1 3.29Å; S562-T565 PolarHBondContact O-N 3.08Å; S562-T565 PolarHBondContact OG-N 2.92Å; S562-T565 VanDerWaalsContact OG-N 3.08Å; S562-T565 PolarHBondContact OG-OG1 2.88Å; S562-G566 WeakPolarHBondContact O-CA 3.18Å; S562-G566 PolarHBondContact O-N 3.13Å; S562-E567 PolarHBondContact N-O 3.41Å
563S68.4Low86.3Confident97 Ų9737.3 Ų37.368%0.67823%0.228SC*.THydrogen-bonded Turntrans-66.8-19.2174.455.40000113.7T561T561-S563 PolarHBondContact O-N 3.41Å
564T58.5Low86.2Confident82 Ų8237.8 Ų37.850%0.50323%0.233SC..THydrogen-bonded Turntrans-90-31.8179.2-42.10000113.2S562S562-T564 PolarHBondContact O-N 3.04Å; S562-T564 PolarHBondContact OG-N 3.4Å
565T62.8Low85.9Confident81 Ų8142.4 Ų42.450%0.49726%0.256SS..THydrogen-bonded Turntrans-128.7-5.1-170.161.30000115S562 E567S562-T565 WeakPolarHBondContact CB-OG1 3.29Å; S562-T565 PolarHBondContact O-N 3.08Å; S562-T565 PolarHBondContact OG-N 2.92Å; S562-T565 VanDerWaalsContact OG-N 3.08Å; S562-T565 PolarHBondContact OG-OG1 2.88Å; T565-E567 PolarHBondContact O-N 2.71Å; T565-E567 VanDerWaalsContact O-N 3.08Å
566G76.9Confident85.7Confident57 Ų5742.5 Ų42.559%0.58826%0.256SS*.  trans68.5-1.5-175.600000115.3T561 S562 S568T561-G566 WeakPolarHBondContact CG2-O 3.42Å; S562-G566 WeakPolarHBondContact O-CA 3.18Å; S562-G566 PolarHBondContact O-N 3.13Å; G566-S568 PolarHBondContact O-N 2.79Å
567E75Confident85.4Confident54 Ų5447.5 Ų47.525%0.25228%0.279SS..  trans-63.6116.7178.6-174.2177-178.400110.3S524 R526 T561 S562 T565 T570S524-E567 WeakPolarHBondContact CB-OE1 3.5Å; S524-E567 VanDerWaalsContact OG-CD 3.31Å; S524-E567 PolarHBondContact OG-OE1 3.29Å; R526-E567 VanDerWaalsContact CG-OE2 3.29Å; R526-E567 WeakPolarHBondContact CG-OE2 3.42Å; R526-E567 IonicContact CZ-OE1 2.77Å; R526-E567 VanDerWaalsContact CZ-OE1 3.26Å; R526-E567 IonicContact CZ-OE2 3.03Å; R526-E567 VanDerWaalsContact NE-CD 3.34Å; R526-E567 IonicContact NE-OE1 3.98Å; R526-E567 PolarHBondContact NE-OE1 2.72Å; R526-E567 IonicContact NE-OE2 3.68Å; R526-E567 PolarHBondContact NE-OE2 2.7Å; R526-E567 IonicContact NH2-OE1 2.78Å; R526-E567 PolarHBondContact NH2-OE1 3.4Å; R526-E567 IonicContact NH2-OE2 3.83Å; T561-E567 CarbonylContact C-O 3.57Å; T561-E567 WeakPolarHBondContact CA-O 3.5Å; S562-E567 PolarHBondContact N-O 3.41Å; T565-E567 PolarHBondContact O-N 2.71Å; T565-E567 VanDerWaalsContact O-N 3.08Å; E567-T570 HydrophobicContact CB-CG2 4.36Å; E567-T570 HydrophobicContact CG-CG2 4.41Å; E567-T570 VanDerWaalsContact O-CG2 3.27Å; E567-T570 WeakPolarHBondContact O-CG2 3.45Å
568S87.9Confident85.4Confident62 Ų6247.9 Ų47.943%0.43428%0.281SS..SBendtrans-77.8166.6171.774.90000111.2G560 G566 T570G560-S568 CarbonylContact O-C 3.59Å; G566-S568 PolarHBondContact O-N 2.79Å; S568-T570 VanDerWaalsContact C-N 3.26Å; S568-T570 PolarHBondContact O-N 3.21Å
569D91.8Very high85.4Confident16 Ų1647.9 Ų47.99%0.08628%0.28CS..SBendtrans55.441.3176.1-52.9-84.1000112.4Q512 N518 K521 F523 S524 G560Q512-D569 PolarHBondContact NE2-OD1 3.47Å; N518-D569 PolarHBondContact ND2-OD1 3.32Å; K521-D569 VanDerWaalsContact NZ-CG 3.34Å; K521-D569 IonicContact NZ-OD1 2.71Å; K521-D569 IonicContact NZ-OD2 3.31Å; K521-D569 PolarHBondContact NZ-OD2 2.97Å; F523-D569 CarbonylContact C-O 3.51Å; F523-D569 WeakPolarHBondContact CA-O 3.25Å; F523-D569 VanDerWaalsContact CB-O 3.24Å; F523-D569 WeakPolarHBondContact CB-O 3.45Å; S524-D569 PolarHBondContact N-O 3.12Å; G560-D569 PolarHBondContact O-N 3.2Å
570T91.6Very high85.2Confident4 Ų449.6 Ų49.63%0.02529%0.29CS..EExtended strand (participates in β ladder)trans-127157-178.1-160.10000112.7S524 I559 G560 E567 S568 I572S524-T570 CarbonylContact O-C 3.6Å; S524-T570 VanDerWaalsContact O-CA 3.32Å; S524-T570 WeakPolarHBondContact O-CA 3.26Å; S524-T570 PolarHBondContact O-OG1 2.95Å; S524-T570 VanDerWaalsContact O-OG1 3.12Å; S524-T570 VanDerWaalsContact OG-CB 3.3Å; S524-T570 WeakPolarHBondContact OG-CB 3.5Å; S524-T570 PolarHBondContact OG-OG1 2.94Å; I559-T570 WeakPolarHBondContact CA-O 3.26Å; G560-T570 PolarHBondContact N-O 3Å; G560-T570 PolarHBondContact O-N 2.95Å; E567-T570 HydrophobicContact CB-CG2 4.36Å; E567-T570 HydrophobicContact CG-CG2 4.41Å; E567-T570 VanDerWaalsContact O-CG2 3.27Å; E567-T570 WeakPolarHBondContact O-CG2 3.45Å; S568-T570 VanDerWaalsContact C-N 3.26Å; S568-T570 PolarHBondContact O-N 3.21Å; T570-I572 HydrophobicContact CG2-CG2 3.93Å; T570-I572 PolarHBondContact O-N 3.15Å
571V94.3Very high85.1Confident1 Ų148.9 Ų48.91%0.00628%0.283CS..EExtended strand (participates in β ladder)trans-74.9106.9178.3-178.70000110.8P479 I507 F523 S524 A525 F528 R530 F557 A558P479-V571 HydrophobicContact CG-CG2 4.24Å; I507-V571 HydrophobicContact CD1-CG1 3.99Å; I507-V571 HydrophobicContact CG2-CG1 4.32Å; I507-V571 HydrophobicContact CG2-CG2 3.99Å; F523-V571 HydrophobicContact CD2-CG2 3.73Å; F523-V571 HydrophobicContact CE2-CG2 3.71Å; S524-V571 PolarHBondContact O-N 3.45Å; A525-V571 HydrophobicContact CB-CB 4.38Å; A525-V571 HydrophobicContact CB-CG2 3.96Å; F528-V571 HydrophobicContact CE2-CB 3.94Å; F528-V571 HydrophobicContact CE2-CG1 3.68Å; F528-V571 HydrophobicContact CZ-CB 4.41Å; F528-V571 HydrophobicContact CZ-CG1 3.63Å; R530-V571 PolarHBondContact NH2-O 3.03Å; F557-V571 HydrophobicContact CB-CG1 3.93Å; F557-V571 HydrophobicContact CD1-CG1 4.06Å; F557-V571 HydrophobicContact CG-CG1 4.16Å; A558-V571 WeakPolarHBondContact O-CA 3.5Å
572I92.6Very high85.3Confident44 Ų4445.3 Ų45.323%0.22626%0.26CS..EExtended strand (participates in β ladder)trans-105158179.958.7170.7000111.5F557 A558 T570F557-I572 CarbonylContact C-O 3.55Å; F557-I572 WeakPolarHBondContact CA-O 3.24Å; F557-I572 VanDerWaalsContact CB-O 3.25Å; F557-I572 WeakPolarHBondContact CB-O 3.47Å; F557-I572 WeakPolarHBondContact CD1-O 3.48Å; A558-I572 HydrophobicContact CB-CG1 4.28Å; A558-I572 PolarHBondContact N-O 3.36Å; A558-I572 PolarHBondContact O-N 3.47Å; T570-I572 HydrophobicContact CG2-CG2 3.93Å; T570-I572 PolarHBondContact O-N 3.15Å
573W92.9Very high85.6Confident85 Ų8545.7 Ų45.732%0.32227%0.267SS..EExtended strand (participates in β ladder)trans-64.8150.7164.9-64.9110.2000109.8Y505 R530 I556 F557 H578 T580Y505-W573 HydrophobicContact CD2-CH2 4.06Å; Y505-W573 HydrophobicContact CD2-CZ3 4.24Å; Y505-W573 HydrophobicContact CE2-CH2 4.23Å; Y505-W573 HydrophobicContact CE2-CZ3 4.14Å; R530-W573 HydrophobicContact CB-CH2 4.44Å; R530-W573 HydrophobicContact CB-CZ2 4.33Å; I556-W573 HydrophobicContact CG2-CE3 4.02Å; I556-W573 HydrophobicContact CG2-CZ3 3.76Å; F557-W573 HydrophobicContact CD1-CD2 4.24Å; F557-W573 AromaticContact CD1-CE3 3.9Å; F557-W573 HydrophobicContact CD1-CE3 3.9Å; F557-W573 HydrophobicContact CD1-CZ3 4.31Å; F557-W573 AromaticContact CE1-CD2 3.72Å; F557-W573 HydrophobicContact CE1-CD2 3.72Å; F557-W573 AromaticContact CE1-CE3 3.33Å; F557-W573 HydrophobicContact CE1-CE3 3.33Å; F557-W573 AromaticContact CE1-CH2 3.77Å; F557-W573 HydrophobicContact CE1-CH2 3.77Å; F557-W573 HydrophobicContact CE1-CZ2 4.14Å; F557-W573 AromaticContact CE1-CZ3 3.37Å; F557-W573 HydrophobicContact CE1-CZ3 3.37Å; F557-W573 HydrophobicContact CE2-CZ3 4.21Å; F557-W573 AromaticContact CZ-CE3 3.77Å; F557-W573 HydrophobicContact CZ-CE3 3.77Å; F557-W573 AromaticContact CZ-CH2 3.69Å; F557-W573 HydrophobicContact CZ-CH2 3.69Å; F557-W573 HydrophobicContact CZ-CZ2 4.44Å; F557-W573 AromaticContact CZ-CZ3 3.31Å; F557-W573 HydrophobicContact CZ-CZ3 3.31Å; W573-H578 AromaticContact CE3-ND1 3.95Å; W573-H578 HydrophobicContact CH2-CB 3.79Å; W573-H578 AromaticContact CH2-CG 3.85Å; W573-H578 HydrophobicContact CZ2-CB 4.26Å; W573-H578 HydrophobicContact CZ3-CB 3.95Å; W573-H578 AromaticContact CZ3-CG 3.59Å; W573-H578 AromaticContact CZ3-ND1 3.56Å; W573-T580 HydrophobicContact CZ2-CG2 4.05Å
574N91.3Very high86.1Confident38 Ų3841.8 Ų41.820%0.20324%0.24CC..  trans-126.993-178.2176.483.9000110.3L555 I556 A558 V576L555-N574 PolarHBondContact O-ND2 3.47Å; I556-N574 PolarHBondContact O-N 2.93Å; A558-N574 HydrophobicContact CB-CB 4.11Å; N574-V576 PolarHBondContact O-N 2.88Å
575E87.1Confident87.2Confident131 Ų13140.6 Ų40.661%0.61223%0.231SC*.SBendtrans54.410.2167.4-50.8-54.99200118.6
576V92.4Very high87.5Confident3 Ų340.6 Ų40.62%0.01823%0.227CC..  trans-130105.5177.2-177.60000108.9L547 N574 H578 V600 L604 Q607L547-V576 HydrophobicContact CD2-CG1 3.82Å; N574-V576 PolarHBondContact O-N 2.88Å; V576-H578 PolarHBondContact O-ND1 2.89Å; V576-V600 HydrophobicContact CG1-CG2 3.86Å; V576-L604 HydrophobicContact CG1-CD2 4Å; V576-L604 HydrophobicContact CG1-CG 4.08Å; V576-L604 HydrophobicContact CG2-CD2 4.22Å; V576-Q607 HydrophobicContact CG2-CG 4.12Å
577H90.4Very high87.1Confident105 Ų10539.8 Ų39.849%0.48621%0.211SC..  trans-70.1144.9-173.7-71.9102.6000112.2Y596 V600 E603H577-Y596 PolarHBondContact O-OH 2.87Å; H577-V600 WeakPolarHBondContact O-CG2 3.47Å; H577-E603 IonicContact CE1-OE1 2.69Å; H577-E603 IonicContact CG-OE1 2.91Å; H577-E603 IonicContact CG-OE2 3.41Å; H577-E603 PolarHBondContact N-OE2 3.44Å; H577-E603 IonicContact ND1-OE1 3.74Å; H577-E603 PolarHBondContact ND1-OE1 2.85Å; H577-E603 IonicContact ND1-OE2 3.75Å
578H96.5Very high87.2Confident8 Ų839.2 Ų39.24%0.03722%0.219CC..  trans-130.5134.4179.8-78.570000109.9Y505 C532 W573 V576 T580Y505-H578 AromaticContact CE2-CD2 3.64Å; Y505-H578 AromaticContact CE2-NE2 3.52Å; Y505-H578 AromaticContact CZ-NE2 3.62Å; Y505-H578 PolarHBondContact OH-NE2 2.83Å; C532-H578 HydrophobicContact CB-CB 4.22Å; W573-H578 AromaticContact CE3-ND1 3.95Å; W573-H578 HydrophobicContact CH2-CB 3.79Å; W573-H578 AromaticContact CH2-CG 3.85Å; W573-H578 HydrophobicContact CZ2-CB 4.26Å; W573-H578 HydrophobicContact CZ3-CB 3.95Å; W573-H578 AromaticContact CZ3-CG 3.59Å; W573-H578 AromaticContact CZ3-ND1 3.56Å; V576-H578 PolarHBondContact O-ND1 2.89Å; H578-T580 PolarHBondContact O-N 3.34Å
579K95.4Very high87Confident9 Ų939.5 Ų39.54%0.03921%0.214CC..  trans-81.5107.6173.1-65-65-170.5161.50110.2C532 Y533 G588 H589 G590 Y591 D593 Y596C532-K579 CarbonylContact C-O 3.12Å; C532-K579 WeakPolarHBondContact CA-O 3.4Å; Y533-K579 PolarHBondContact N-O 2.6Å; K579-G588 PolarHBondContact NZ-O 3.22Å; K579-H589 CarbonylContact C-O 3.57Å; K579-H589 WeakPolarHBondContact CA-O 3.19Å; K579-G590 VanDerWaalsContact CD-O 3.31Å; K579-G590 WeakPolarHBondContact CD-O 3.41Å; K579-G590 WeakPolarHBondContact CE-O 3.47Å; K579-G590 PolarHBondContact NZ-O 3.18Å; K579-Y591 HydrophobicContact CB-CD2 4Å; K579-Y591 HydrophobicContact CB-CE2 3.36Å; K579-Y591 HydrophobicContact CG-CD2 4.3Å; K579-Y591 HydrophobicContact CG-CE2 3.7Å; K579-D593 VanDerWaalsContact CE-OD2 3.27Å; K579-D593 WeakPolarHBondContact CE-OD2 3.21Å; K579-D593 IonicContact NZ-OD2 3.28Å; K579-D593 PolarHBondContact NZ-OD2 3.23Å; K579-Y596 HydrophobicContact CB-CE1 4.14Å; K579-Y596 HydrophobicContact CD-CD1 4.47Å; K579-Y596 HydrophobicContact CD-CD2 4.3Å; K579-Y596 HydrophobicContact CD-CG 4.27Å; K579-Y596 HydrophobicContact CG-CD1 3.51Å; K579-Y596 HydrophobicContact CG-CD2 3.9Å; K579-Y596 HydrophobicContact CG-CE1 3.42Å; K579-Y596 VanDerWaalsContact CG-CE1 3.42Å; K579-Y596 HydrophobicContact CG-CE2 3.83Å; K579-Y596 HydrophobicContact CG-CG 3.75Å; K579-Y596 PolarHBondContact N-OH 2.77Å
580T91.8Very high86.8Confident43 Ų4338.7 Ų38.726%0.26421%0.21SC..  trans-100.4-8.6-175.253.20000113.5H531 Y533 W573 H578 H589H531-T580 WeakPolarHBondContact O-CA 3.49Å; Y533-T580 WeakPolarHBondContact CE2-O 3.43Å; W573-T580 HydrophobicContact CZ2-CG2 4.05Å; H578-T580 PolarHBondContact O-N 3.34Å; T580-H589 PolarHBondContact N-O 3.04Å; T580-H589 WeakPolarHBondContact OG1-CB 3.29Å
581E88.1Confident86.5Confident0 Ų038.5 Ų38.50%021%0.208CC..  trans-107.9127.8175.7-180-173.3169.900109.7L354 L356 S584 N585 L586 T587 H589 G590L354-E581 HydrophobicContact CD1-CG 4.36Å; L354-E581 WeakPolarHBondContact CD1-OE1 3.43Å; L356-E581 HydrophobicContact CD2-CB 4.18Å; L356-E581 HydrophobicContact CD2-CG 4.11Å; E581-S584 VanDerWaalsContact CD-C 3.44Å; E581-S584 VanDerWaalsContact CG-O 3.22Å; E581-S584 WeakPolarHBondContact CG-O 3.22Å; E581-S584 WeakPolarHBondContact OE1-CB 3.15Å; E581-S584 PolarHBondContact OE1-OG 3.15Å; E581-N585 PolarHBondContact OE1-N 3.36Å; E581-L586 PolarHBondContact OE1-N 2.97Å; E581-L586 PolarHBondContact OE2-N 2.97Å; E581-L586 VanDerWaalsContact OE2-N 3.16Å; E581-T587 WeakPolarHBondContact OE2-CB 3.45Å; E581-T587 WeakPolarHBondContact OE2-CG2 3.47Å; E581-T587 PolarHBondContact OE2-N 3.28Å; E581-T587 PolarHBondContact OE2-OG1 3.31Å; E581-H589 PolarHBondContact N-O 2.99Å; E581-G590 WeakPolarHBondContact O-CA 3.24Å
582F89.1Confident86.3Confident12 Ų1242.3 Ų42.35%0.05323%0.233CC..SBendtrans-84.6-56.1-168.3176.5-94.3000114V355 L356 P358 I488 H490 L492 P493 T500 Y533V355-F582 HydrophobicContact CG1-CD1 4.31Å; V355-F582 PolarHBondContact O-N 3.23Å; L356-F582 PolarHBondContact O-N 2.9Å; P358-F582 HydrophobicContact CB-CD1 4.04Å; P358-F582 HydrophobicContact CB-CD2 3.92Å; P358-F582 HydrophobicContact CB-CE1 4.07Å; P358-F582 HydrophobicContact CB-CE2 3.94Å; P358-F582 HydrophobicContact CB-CG 3.99Å; P358-F582 HydrophobicContact CB-CZ 4.04Å; P358-F582 HydrophobicContact CG-CD2 4.43Å; I488-F582 HydrophobicContact CD1-CE2 4.02Å; H490-F582 HydrophobicContact CB-CE1 4.49Å; H490-F582 HydrophobicContact CB-CZ 3.72Å; L492-F582 HydrophobicContact CD2-CD2 3.58Å; L492-F582 HydrophobicContact CD2-CE2 3.6Å; L492-F582 HydrophobicContact CD2-CG 4.26Å; L492-F582 HydrophobicContact CD2-CZ 4.28Å; L492-F582 VanDerWaalsContact CD2-O 3.28Å; L492-F582 WeakPolarHBondContact CD2-O 3.34Å; L492-F582 HydrophobicContact CG-CE2 4.39Å; P493-F582 VanDerWaalsContact CD-O 3.24Å; P493-F582 WeakPolarHBondContact CD-O 3.27Å; T500-F582 HydrophobicContact CG2-CD2 4.44Å; T500-F582 HydrophobicContact CG2-CE2 3.97Å; Y533-F582 AromaticContact CD1-CD2 3.83Å; Y533-F582 HydrophobicContact CD1-CD2 3.83Å; Y533-F582 HydrophobicContact CD2-CB 3.95Å; Y533-F582 HydrophobicContact CD2-CD2 4.29Å; Y533-F582 HydrophobicContact CE1-CB 4.39Å; Y533-F582 HydrophobicContact CE1-CD2 4.04Å; Y533-F582 HydrophobicContact CE2-CB 3.61Å; Y533-F582 HydrophobicContact CE2-CD2 4.48Å; Y533-F582 HydrophobicContact CG-CB 4.47Å; Y533-F582 AromaticContact CG-CD2 3.97Å; Y533-F582 HydrophobicContact CG-CD2 3.97Å
583G82.5Confident86.2Confident28 Ų2842.3 Ų42.329%0.28923%0.233SC..SBendtrans-1107.3-163.700000115.1V355V355-G583 PolarHBondContact O-N 2.68Å
584S80.4Confident86.1Confident15 Ų1542.4 Ų42.411%0.10525%0.252CS..  trans-156.2175.5179.350.40000109.3K353 V355 E581 G590 Y591K353-S584 PolarHBondContact O-OG 2.93Å; V355-S584 PolarHBondContact N-OG 2.86Å; E581-S584 VanDerWaalsContact CD-C 3.44Å; E581-S584 VanDerWaalsContact CG-O 3.22Å; E581-S584 WeakPolarHBondContact CG-O 3.22Å; E581-S584 WeakPolarHBondContact OE1-CB 3.15Å; E581-S584 PolarHBondContact OE1-OG 3.15Å; S584-G590 CarbonylContact O-C 3.56Å; S584-G590 VanDerWaalsContact O-CA 3.28Å; S584-G590 WeakPolarHBondContact O-CA 3.41Å; S584-Y591 CarbonylContact C-O 3.51Å; S584-Y591 VanDerWaalsContact CA-O 3.22Å; S584-Y591 WeakPolarHBondContact CA-O 3.47Å; S584-Y591 PolarHBondContact O-N 3.21Å; S584-Y591 VanDerWaalsContact O-O 3.06Å
585N79.6Confident86.1Confident57 Ų5745.5 Ų45.531%0.30527%0.269SS..  trans-13340.8177.7-164.39000111.4E581 T587 G588 G590 Y591 P592E581-N585 PolarHBondContact OE1-N 3.36Å; N585-T587 VanDerWaalsContact C-N 3.31Å; N585-G588 PolarHBondContact O-N 3Å; N585-G588 WeakPolarHBondContact OD1-CA 3.35Å; N585-G588 PolarHBondContact OD1-N 3.34Å; N585-G588 PolarHBondContact OD1-O 3.26Å; N585-G588 VanDerWaalsContact OD1-O 3.09Å; N585-G590 PolarHBondContact ND2-O 2.94Å; N585-G590 WeakPolarHBondContact OD1-CA 3.16Å; N585-G590 PolarHBondContact OD1-N 3.44Å; N585-G590 PolarHBondContact OD1-O 3.16Å; N585-Y591 PolarHBondContact N-O 3.48Å; N585-P592 PolarHBondContact ND2-O 2.84Å; N585-P592 VanDerWaalsContact ND2-O 3.11Å
586L69.1Low86.4Confident80 Ų8039.7 Ų39.742%0.41924%0.241SC..THydrogen-bonded Turntrans-76.5-19.8-176.3-64177.1000112.7P352 L354 E581P352-L586 HydrophobicContact CB-CD1 4.48Å; P352-L586 HydrophobicContact CB-CD2 4.32Å; L354-L586 HydrophobicContact CB-CD1 4.09Å; L354-L586 HydrophobicContact CD1-CB 3.9Å; L354-L586 HydrophobicContact CD1-CD1 4.2Å; E581-L586 PolarHBondContact OE1-N 2.97Å; E581-L586 PolarHBondContact OE2-N 2.97Å; E581-L586 VanDerWaalsContact OE2-N 3.16Å
587T69.1Low86.6Confident40 Ų4040 Ų4025%0.24524%0.243CC..THydrogen-bonded Turntrans-93.6-4.7174.864.10000113.7L354 E581 N585 H589L354-T587 HydrophobicContact CD1-CG2 4.19Å; E581-T587 WeakPolarHBondContact OE2-CB 3.45Å; E581-T587 WeakPolarHBondContact OE2-CG2 3.47Å; E581-T587 PolarHBondContact OE2-N 3.28Å; E581-T587 PolarHBondContact OE2-OG1 3.31Å; N585-T587 VanDerWaalsContact C-N 3.31Å; T587-H589 PolarHBondContact O-CD2 3.36Å; T587-H589 PolarHBondContact O-N 3.45Å; T587-H589 PolarHBondContact OG1-N 3.27Å
588G77.1Confident86.7Confident42 Ų4238.9 Ų38.943%0.43324%0.241SC..SBendtrans77.3-20.6-165.900000114.1K579 N585 G590K579-G588 PolarHBondContact NZ-O 3.22Å; N585-G588 PolarHBondContact O-N 3Å; N585-G588 WeakPolarHBondContact OD1-CA 3.35Å; N585-G588 PolarHBondContact OD1-N 3.34Å; N585-G588 PolarHBondContact OD1-O 3.26Å; N585-G588 VanDerWaalsContact OD1-O 3.09Å; G588-G590 VanDerWaalsContact C-N 3.31Å; G588-G590 PolarHBondContact O-N 3.31Å
589H83.8Confident86.4Confident68 Ų6842.4 Ų42.432%0.31526%0.26SS..SBendtrans-93.929.3179-52.4-66.5000112.9K579 T580 E581 T587K579-H589 CarbonylContact C-O 3.57Å; K579-H589 WeakPolarHBondContact CA-O 3.19Å; T580-H589 PolarHBondContact N-O 3.04Å; T580-H589 WeakPolarHBondContact OG1-CB 3.29Å; E581-H589 PolarHBondContact N-O 2.99Å; T587-H589 PolarHBondContact O-CD2 3.36Å; T587-H589 PolarHBondContact O-N 3.45Å; T587-H589 PolarHBondContact OG1-N 3.27Å
590G87.1Confident86.4Confident0 Ų042 Ų420%026%0.258CS..SBendtrans-134.4-160.5-179.700000115.9K579 E581 S584 N585 G588K579-G590 VanDerWaalsContact CD-O 3.31Å; K579-G590 WeakPolarHBondContact CD-O 3.41Å; K579-G590 WeakPolarHBondContact CE-O 3.47Å; K579-G590 PolarHBondContact NZ-O 3.18Å; E581-G590 WeakPolarHBondContact O-CA 3.24Å; S584-G590 CarbonylContact O-C 3.56Å; S584-G590 VanDerWaalsContact O-CA 3.28Å; S584-G590 WeakPolarHBondContact O-CA 3.41Å; N585-G590 PolarHBondContact ND2-O 2.94Å; N585-G590 WeakPolarHBondContact OD1-CA 3.16Å; N585-G590 PolarHBondContact OD1-N 3.44Å; N585-G590 PolarHBondContact OD1-O 3.16Å; G588-G590 VanDerWaalsContact C-N 3.31Å; G588-G590 PolarHBondContact O-N 3.31Å
591Y85.3Confident86.5Confident0 Ų041.6 Ų41.60%025%0.254CS..SBendtrans-124.5145.9-173.2-75-86.7000111.8L492 Y533 K579 S584 N585 Y596L492-Y591 HydrophobicContact CB-CD1 4.43Å; L492-Y591 HydrophobicContact CB-CG 4.29Å; L492-Y591 HydrophobicContact CD1-CD1 4.34Å; L492-Y591 HydrophobicContact CD1-CD2 3.96Å; L492-Y591 HydrophobicContact CD1-CE1 4.03Å; L492-Y591 HydrophobicContact CD1-CE2 3.59Å; L492-Y591 HydrophobicContact CD1-CG 4.31Å; L492-Y591 HydrophobicContact CD2-CD2 3.78Å; L492-Y591 HydrophobicContact CD2-CE2 4.11Å; L492-Y591 HydrophobicContact CD2-CG 4.27Å; L492-Y591 HydrophobicContact CG-CD2 4.31Å; L492-Y591 HydrophobicContact CG-CE2 4.4Å; Y533-Y591 PolarHBondContact O-OH 3.42Å; Y533-Y591 VanDerWaalsContact O-OH 3.11Å; K579-Y591 HydrophobicContact CB-CD2 4Å; K579-Y591 HydrophobicContact CB-CE2 3.36Å; K579-Y591 HydrophobicContact CG-CD2 4.3Å; K579-Y591 HydrophobicContact CG-CE2 3.7Å; S584-Y591 CarbonylContact C-O 3.51Å; S584-Y591 VanDerWaalsContact CA-O 3.22Å; S584-Y591 WeakPolarHBondContact CA-O 3.47Å; S584-Y591 PolarHBondContact O-N 3.21Å; S584-Y591 VanDerWaalsContact O-O 3.06Å; N585-Y591 PolarHBondContact N-O 3.48Å; Y591-Y596 HydrophobicContact CE1-CD1 4.28Å; Y591-Y596 AromaticContact CZ-CD1 3.95Å; Y591-Y596 WeakPolarHBondContact OH-CD1 3.29Å; Y591-Y596 VanDerWaalsContact OH-CE1 3.27Å; Y591-Y596 WeakPolarHBondContact OH-CE1 3.44Å
592P90.8Very high86.7Confident81 Ų8144.6 Ų44.653%0.52628%0.279SS..  cis-79.5147.710.632.1-35.2000112.8P493 N585P493-P592 HydrophobicContact CB-CB 4.3Å; P493-P592 HydrophobicContact CB-CG 4.49Å; P493-P592 WeakPolarHBondContact O-CA 3.29Å; N585-P592 PolarHBondContact ND2-O 2.84Å; N585-P592 VanDerWaalsContact ND2-O 3.11Å
593D90.9Very high86.9Confident43 Ų4346 Ų4623%0.2329%0.285CS..  trans-152.4112.2169.7-174.5-27.5000107K579 N595 Y596K579-D593 VanDerWaalsContact CE-OD2 3.27Å; K579-D593 WeakPolarHBondContact CE-OD2 3.21Å; K579-D593 IonicContact NZ-OD2 3.28Å; K579-D593 PolarHBondContact NZ-OD2 3.23Å; D593-N595 PolarHBondContact OD1-N 3.44Å; D593-Y596 PolarHBondContact OD1-N 2.9Å
594A90.6Very high87.5Confident87 Ų8744.6 Ų44.672%0.71927%0.272SS*.SBendtrans-78.3-23.9-177.200000112.8
595N90.3Very high88Confident104 Ų10446.7 Ų46.756%0.55629%0.29SS*.SBendtrans-96.9-21.5-171-62.4-7.5000112D593 L597 D598 N599D593-N595 PolarHBondContact OD1-N 3.44Å; N595-L597 VanDerWaalsContact C-N 3.26Å; N595-L597 PolarHBondContact O-N 2.85Å; N595-L597 VanDerWaalsContact O-N 3.12Å; N595-D598 PolarHBondContact O-N 3.23Å; N595-N599 PolarHBondContact O-N 2.81Å; N595-N599 PolarHBondContact O-OD1 3.14Å
596Y95.4Very high88.5Confident8 Ų846.7 Ų46.73%0.03130%0.297CS..Hα-helixtrans-49.2-41.5-177168.5-116.8000114.3L534 H577 K579 Y591 D593 D598 N599 V600L534-Y596 HydrophobicContact CD2-CE1 3.73Å; H577-Y596 PolarHBondContact O-OH 2.87Å; K579-Y596 HydrophobicContact CB-CE1 4.14Å; K579-Y596 HydrophobicContact CD-CD1 4.47Å; K579-Y596 HydrophobicContact CD-CD2 4.3Å; K579-Y596 HydrophobicContact CD-CG 4.27Å; K579-Y596 HydrophobicContact CG-CD1 3.51Å; K579-Y596 HydrophobicContact CG-CD2 3.9Å; K579-Y596 HydrophobicContact CG-CE1 3.42Å; K579-Y596 VanDerWaalsContact CG-CE1 3.42Å; K579-Y596 HydrophobicContact CG-CE2 3.83Å; K579-Y596 HydrophobicContact CG-CG 3.75Å; K579-Y596 PolarHBondContact N-OH 2.77Å; Y591-Y596 HydrophobicContact CE1-CD1 4.28Å; Y591-Y596 AromaticContact CZ-CD1 3.95Å; Y591-Y596 WeakPolarHBondContact OH-CD1 3.29Å; Y591-Y596 VanDerWaalsContact OH-CE1 3.27Å; Y591-Y596 WeakPolarHBondContact OH-CE1 3.44Å; D593-Y596 PolarHBondContact OD1-N 2.9Å; Y596-D598 VanDerWaalsContact C-N 3.27Å; Y596-D598 PolarHBondContact O-N 3.04Å; Y596-N599 PolarHBondContact O-N 2.98Å; Y596-V600 HydrophobicContact CD2-CB 4.38Å; Y596-V600 HydrophobicContact CE2-CB 3.93Å; Y596-V600 HydrophobicContact CE2-CG1 4.36Å; Y596-V600 HydrophobicContact CE2-CG2 4.26Å; Y596-V600 WeakPolarHBondContact O-CB 3.48Å; Y596-V600 VanDerWaalsContact O-CG1 3.29Å; Y596-V600 WeakPolarHBondContact O-CG1 3.25Å; Y596-V600 PolarHBondContact O-N 3.48Å
597L95.4Very high89.6Confident11 Ų1143.8 Ų43.86%0.05828%0.282CS..Hα-helixtrans-69.7-20.3179.9-66.5-177.1000114L534 P535 K539 V543 N595 L601L534-L597 HydrophobicContact CD2-CD2 3.68Å; P535-L597 HydrophobicContact CG-CD1 3.84Å; P535-L597 HydrophobicContact CG-CD2 4.49Å; K539-L597 HydrophobicContact CB-CD1 4.22Å; K539-L597 HydrophobicContact CD-CB 3.97Å; K539-L597 HydrophobicContact CD-CD1 4.24Å; K539-L597 HydrophobicContact CG-CB 4.21Å; K539-L597 HydrophobicContact CG-CD1 4.23Å; V543-L597 HydrophobicContact CG2-CD2 4.21Å; N595-L597 VanDerWaalsContact C-N 3.26Å; N595-L597 PolarHBondContact O-N 2.85Å; N595-L597 VanDerWaalsContact O-N 3.12Å; L597-L601 VanDerWaalsContact O-CD1 3.22Å; L597-L601 WeakPolarHBondContact O-CD1 3.37Å; L597-L601 WeakPolarHBondContact O-CG 3.5Å
598D92.3Very high90.6Very high81 Ų8143 Ų4343%0.43328%0.282SS..Hα-helixtrans-88.7-42.7172-70.4-77.8000110.8K539 N595 Y596 V600 L601 A602K539-D598 WeakPolarHBondContact CE-OD1 3.49Å; K539-D598 IonicContact NZ-OD1 3.89Å; K539-D598 PolarHBondContact NZ-OD1 3.33Å; K539-D598 IonicContact NZ-OD2 3.73Å; K539-D598 PolarHBondContact NZ-OD2 2.96Å; N595-D598 PolarHBondContact O-N 3.23Å; Y596-D598 VanDerWaalsContact C-N 3.27Å; Y596-D598 PolarHBondContact O-N 3.04Å; D598-V600 PolarHBondContact O-N 3.11Å; D598-L601 WeakPolarHBondContact O-CB 3.49Å; D598-L601 PolarHBondContact O-N 3.18Å; D598-A602 PolarHBondContact O-N 3.44Å
599N91.6Very high91.4Very high82 Ų8241.1 Ų41.144%0.43926%0.262SS..Hα-helixtrans-57.1-49.3176.8-64.7-3.1000111.3N595 Y596 L601 A602 E603N595-N599 PolarHBondContact O-N 2.81Å; N595-N599 PolarHBondContact O-OD1 3.14Å; Y596-N599 PolarHBondContact O-N 2.98Å; N599-L601 VanDerWaalsContact C-N 3.29Å; N599-L601 PolarHBondContact O-N 3.02Å; N599-A602 WeakPolarHBondContact O-CB 3.38Å; N599-A602 PolarHBondContact O-N 3.41Å; N599-A602 VanDerWaalsContact O-N 3.12Å; N599-E603 WeakPolarHBondContact O-CG 3.45Å; N599-E603 PolarHBondContact O-N 3.36Å
600V94.5Very high91.6Very high0 Ų040 Ų400%026%0.262CS..Hα-helixtrans-68.1-27.8-179.976.70000112.6V543 V576 H577 Y596 D598 L604V543-V600 HydrophobicContact CB-CG1 4.4Å; V543-V600 HydrophobicContact CG1-CG1 3.65Å; V543-V600 HydrophobicContact CG2-CG1 3.76Å; V576-V600 HydrophobicContact CG1-CG2 3.86Å; H577-V600 WeakPolarHBondContact O-CG2 3.47Å; Y596-V600 HydrophobicContact CD2-CB 4.38Å; Y596-V600 HydrophobicContact CE2-CB 3.93Å; Y596-V600 HydrophobicContact CE2-CG1 4.36Å; Y596-V600 HydrophobicContact CE2-CG2 4.26Å; Y596-V600 WeakPolarHBondContact O-CB 3.48Å; Y596-V600 VanDerWaalsContact O-CG1 3.29Å; Y596-V600 WeakPolarHBondContact O-CG1 3.25Å; Y596-V600 PolarHBondContact O-N 3.48Å; D598-V600 PolarHBondContact O-N 3.11Å; V600-L604 HydrophobicContact CG2-CD1 4.32Å; V600-L604 WeakPolarHBondContact O-CB 3.29Å; V600-L604 VanDerWaalsContact O-CD1 3.31Å; V600-L604 WeakPolarHBondContact O-CD1 3.44Å; V600-L604 WeakPolarHBondContact O-CG 3.36Å; V600-L604 PolarHBondContact O-N 3.19Å
601L94.6Very high91.3Very high34 Ų3445.1 Ų45.118%0.17829%0.286CS..Hα-helixtrans-69.4-39.8171-74.2173.6000111.4K539 K542 V543 L546 L597 D598 N599 A605K539-L601 HydrophobicContact CG-CD1 4.44Å; K542-L601 HydrophobicContact CG-CD2 4.36Å; V543-L601 HydrophobicContact CG2-CD1 4.38Å; V543-L601 HydrophobicContact CG2-CD2 3.75Å; V543-L601 HydrophobicContact CG2-CG 3.8Å; L546-L601 HydrophobicContact CD1-CD2 3.44Å; L546-L601 VanDerWaalsContact CD1-CD2 3.44Å; L597-L601 VanDerWaalsContact O-CD1 3.22Å; L597-L601 WeakPolarHBondContact O-CD1 3.37Å; L597-L601 WeakPolarHBondContact O-CG 3.5Å; D598-L601 WeakPolarHBondContact O-CB 3.49Å; D598-L601 PolarHBondContact O-N 3.18Å; N599-L601 VanDerWaalsContact C-N 3.29Å; N599-L601 PolarHBondContact O-N 3.02Å; L601-A605 WeakPolarHBondContact O-CB 3.44Å; L601-A605 PolarHBondContact O-N 2.93Å
602A92.4Very high91Very high63 Ų6350.5 Ų50.552%0.52132%0.315SS..Hα-helixtrans-67.4-40.1175.100000112.1D598 N599 A605 A606D598-A602 PolarHBondContact O-N 3.44Å; N599-A602 WeakPolarHBondContact O-CB 3.38Å; N599-A602 PolarHBondContact O-N 3.41Å; N599-A602 VanDerWaalsContact O-N 3.12Å; A602-A605 PolarHBondContact O-N 3.35Å; A602-A606 WeakPolarHBondContact O-CB 3.36Å; A602-A606 PolarHBondContact O-N 2.74Å
603E92.6Very high90.2Very high41 Ų4147.2 Ų47.219%0.19229%0.293CS..Hα-helixtrans-60.6-48.6173.1-71.8165.5-171.700111.6H577 N599 A605 A606 Q607H577-E603 IonicContact CE1-OE1 2.69Å; H577-E603 IonicContact CG-OE1 2.91Å; H577-E603 IonicContact CG-OE2 3.41Å; H577-E603 PolarHBondContact N-OE2 3.44Å; H577-E603 IonicContact ND1-OE1 3.74Å; H577-E603 PolarHBondContact ND1-OE1 2.85Å; H577-E603 IonicContact ND1-OE2 3.75Å; N599-E603 WeakPolarHBondContact O-CG 3.45Å; N599-E603 PolarHBondContact O-N 3.36Å; E603-A605 PolarHBondContact O-N 3.14Å; E603-A606 WeakPolarHBondContact O-CB 3.36Å; E603-A606 PolarHBondContact O-N 3.26Å; E603-A606 VanDerWaalsContact O-N 3.16Å; E603-Q607 WeakPolarHBondContact O-CG 3.42Å; E603-Q607 PolarHBondContact O-N 2.99Å
604L94.5Very high88.9Confident0 Ų047.6 Ų47.60%030%0.297CS..Hα-helixtrans-60.8-42.8175.8-75164.2000111.7L546 L547 A550 V576 V600 A606 Q607 G608 I609L546-L604 HydrophobicContact CB-CD1 3.84Å; L547-L604 HydrophobicContact CD2-CD1 4.22Å; L547-L604 HydrophobicContact CD2-CD2 4.24Å; L547-L604 HydrophobicContact CG-CD1 4.32Å; A550-L604 HydrophobicContact CB-CD2 3.78Å; V576-L604 HydrophobicContact CG1-CD2 4Å; V576-L604 HydrophobicContact CG1-CG 4.08Å; V576-L604 HydrophobicContact CG2-CD2 4.22Å; V600-L604 HydrophobicContact CG2-CD1 4.32Å; V600-L604 WeakPolarHBondContact O-CB 3.29Å; V600-L604 VanDerWaalsContact O-CD1 3.31Å; V600-L604 WeakPolarHBondContact O-CD1 3.44Å; V600-L604 WeakPolarHBondContact O-CG 3.36Å; V600-L604 PolarHBondContact O-N 3.19Å; L604-A606 VanDerWaalsContact C-N 3.34Å; L604-A606 PolarHBondContact O-N 3.47Å; L604-Q607 CarbonylContact O-C 3.52Å; L604-Q607 PolarHBondContact O-N 3.24Å; L604-Q607 VanDerWaalsContact O-N 3.16Å; L604-G608 PolarHBondContact O-N 3.17Å; L604-I609 CarbonylContact C-O 3.43Å; L604-I609 HydrophobicContact CB-CB 4.33Å; L604-I609 HydrophobicContact CD2-CB 4.49Å; L604-I609 HydrophobicContact CD2-CD1 3.99Å; L604-I609 WeakPolarHBondContact O-CA 3.45Å; L604-I609 WeakPolarHBondContact O-CB 3.42Å; L604-I609 PolarHBondContact O-N 3.01Å
605A92.1Very high87.3Confident59 Ų5946.2 Ų46.249%0.48829%0.286SS..Hα-helixtrans-62.3-39.3174.200000112.3L601 A602 E603 Q607 G608L601-A605 WeakPolarHBondContact O-CB 3.44Å; L601-A605 PolarHBondContact O-N 2.93Å; A602-A605 PolarHBondContact O-N 3.35Å; E603-A605 PolarHBondContact O-N 3.14Å; A605-Q607 VanDerWaalsContact C-N 3.26Å; A605-Q607 PolarHBondContact O-N 3.06Å; A605-G608 WeakPolarHBondContact O-CA 3.38Å; A605-G608 PolarHBondContact O-N 3.34Å
606A89.6Confident85.3Confident56 Ų5647.5 Ų47.546%0.46329%0.289SS..Hα-helixtrans-67.1-23.6175.200000113.5I470 A602 E603 L604 G608I470-A606 WeakPolarHBondContact CD1-O 3.23Å; A602-A606 WeakPolarHBondContact O-CB 3.36Å; A602-A606 PolarHBondContact O-N 2.74Å; E603-A606 WeakPolarHBondContact O-CB 3.36Å; E603-A606 PolarHBondContact O-N 3.26Å; E603-A606 VanDerWaalsContact O-N 3.16Å; L604-A606 VanDerWaalsContact C-N 3.34Å; L604-A606 PolarHBondContact O-N 3.47Å; A606-G608 VanDerWaalsContact C-N 3.32Å
607Q91.3Very high82.8Confident19 Ų1951.5 Ų51.59%0.08931%0.308CS..THydrogen-bonded Turntrans-86.33.9167.5-56.2-50.8-29.400113.9I470 L555 V576 E603 L604 A605 I609I470-Q607 VanDerWaalsContact CD1-C 3.49Å; L555-Q607 HydrophobicContact CD1-CB 4.36Å; V576-Q607 HydrophobicContact CG2-CG 4.12Å; E603-Q607 WeakPolarHBondContact O-CG 3.42Å; E603-Q607 PolarHBondContact O-N 2.99Å; L604-Q607 CarbonylContact O-C 3.52Å; L604-Q607 PolarHBondContact O-N 3.24Å; L604-Q607 VanDerWaalsContact O-N 3.16Å; A605-Q607 VanDerWaalsContact C-N 3.26Å; A605-Q607 PolarHBondContact O-N 3.06Å; Q607-I609 HydrophobicContact CB-CD1 4.49Å; Q607-I609 HydrophobicContact CB-CG1 4.47Å
608G90.8Very high79.9Confident25 Ų2560 Ų6026%0.25834%0.344SS..THydrogen-bonded Turntrans83.129.4177.700000114R553 L604 A605 A606R553-G608 PolarHBondContact NH1-O 2.91Å; L604-G608 PolarHBondContact O-N 3.17Å; A605-G608 WeakPolarHBondContact O-CA 3.38Å; A605-G608 PolarHBondContact O-N 3.34Å; A606-G608 VanDerWaalsContact C-N 3.32Å
609I92.9Very high76.8Confident2 Ų266.2 Ų66.21%0.0138%0.378CS..  trans-116.893-176.6-48.8-178.6000109.5L546 V549 A550 L555 L604 Q607L546-I609 HydrophobicContact CB-CG2 4.16Å; L546-I609 HydrophobicContact CD2-CG2 4Å; V549-I609 HydrophobicContact CB-CG2 4.18Å; V549-I609 HydrophobicContact CG1-CG2 4.01Å; A550-I609 VanDerWaalsContact CA-CD1 3.45Å; A550-I609 HydrophobicContact CB-CD1 3.35Å; L555-I609 HydrophobicContact CD1-CD1 3.89Å; L555-I609 HydrophobicContact CD1-CG1 4.46Å; L604-I609 CarbonylContact C-O 3.43Å; L604-I609 HydrophobicContact CB-CB 4.33Å; L604-I609 HydrophobicContact CD2-CB 4.49Å; L604-I609 HydrophobicContact CD2-CD1 3.99Å; L604-I609 WeakPolarHBondContact O-CA 3.45Å; L604-I609 WeakPolarHBondContact O-CB 3.42Å; L604-I609 PolarHBondContact O-N 3.01Å; Q607-I609 HydrophobicContact CB-CD1 4.49Å; Q607-I609 HydrophobicContact CB-CG1 4.47Å
610S88.9Confident76Confident45 Ų4565.5 Ų65.532%0.31537%0.374SS..  trans-101.1175.6174.562.30000111.8L546 D612 S613L546-S610 VanDerWaalsContact CD2-O 3.23Å; L546-S610 WeakPolarHBondContact CD2-O 3.25Å; S610-D612 WeakPolarHBondContact CB-OD2 3.44Å; S610-D612 PolarHBondContact O-N 3.15Å; S610-D612 PolarHBondContact OG-OD2 2.79Å; S610-S613 WeakPolarHBondContact O-CB 3.28Å; S610-S613 PolarHBondContact O-N 2.96Å
611E81.4Confident75.1Confident106 Ų10668.9 Ų68.950%0.49539%0.394SS..G310 helixtrans-62.7-31.7174.7-71.6176.3117.300112.9K542 S613 T614K542-E611 WeakPolarHBondContact CD-OE1 3.01Å; K542-E611 WeakPolarHBondContact CE-OE1 3.28Å; K542-E611 WeakPolarHBondContact CE-OE2 3.49Å; K542-E611 IonicContact NZ-OE1 3.35Å; K542-E611 PolarHBondContact NZ-OE1 3.2Å; K542-E611 IonicContact NZ-OE2 2.96Å; K542-E611 PolarHBondContact NZ-OE2 2.93Å; E611-S613 PolarHBondContact O-N 2.9Å; E611-T614 WeakPolarHBondContact O-CB 3.27Å; E611-T614 PolarHBondContact O-N 3.41Å; E611-T614 PolarHBondContact O-OG1 2.72Å
612D77.9Confident74Confident114 Ų11470.8 Ų70.861%0.6141%0.406SS*.G310 helixtrans-58.4-30.9173.7-28.8-74000111.7S610 T614 A615 Q616S610-D612 WeakPolarHBondContact CB-OD2 3.44Å; S610-D612 PolarHBondContact O-N 3.15Å; S610-D612 PolarHBondContact OG-OD2 2.79Å; D612-T614 PolarHBondContact O-N 2.82Å; D612-A615 WeakPolarHBondContact O-CB 3.42Å; D612-A615 PolarHBondContact O-N 2.83Å; D612-A615 VanDerWaalsContact O-N 3.1Å; D612-Q616 PolarHBondContact O-N 2.87Å
613S75.1Confident72.9Confident11 Ų1171.3 Ų71.38%0.07740%0.399CS..G310 helixtrans-67.3-14.1175.5-66.30000113.6R553 S610 E611R553-S613 PolarHBondContact NH1-OG 2.62Å; R553-S613 PolarHBondContact NH2-OG 2.59Å; S610-S613 WeakPolarHBondContact O-CB 3.28Å; S610-S613 PolarHBondContact O-N 2.96Å; E611-S613 PolarHBondContact O-N 2.9Å
614T63.2Low71.7Confident51 Ų5173.2 Ų73.231%0.31341%0.412SS..G310 helixtrans-91.3-14.2173.273.20000113.2K545 L546 V549 E611 D612K545-T614 HydrophobicContact CB-CG2 4.43Å; L546-T614 HydrophobicContact CD2-CG2 3.81Å; V549-T614 HydrophobicContact CG2-CG2 4.06Å; E611-T614 WeakPolarHBondContact O-CB 3.27Å; E611-T614 PolarHBondContact O-N 3.41Å; E611-T614 PolarHBondContact O-OG1 2.72Å; D612-T614 PolarHBondContact O-N 2.82Å
615A56Low70.1Confident58 Ų5878.1 Ų78.148%0.47944%0.44SS..THydrogen-bonded Turntrans-78-39.717200000111.1D612 E617 K618D612-A615 WeakPolarHBondContact O-CB 3.42Å; D612-A615 PolarHBondContact O-N 2.83Å; D612-A615 VanDerWaalsContact O-N 3.1Å; A615-E617 PolarHBondContact O-N 3.14Å; A615-K618 PolarHBondContact O-N 3.42Å
616Q48.1Very low68.6Low132 Ų13279.4 Ų79.462%0.61744%0.437SS*.THydrogen-bonded Turntrans-70.111.7179.7-63.5-178.1-18.300115.4D612D612-Q616 PolarHBondContact O-N 2.87Å
617E42.7Very low66.9Low91 Ų9181.2 Ų81.243%0.42543%0.434SS..THydrogen-bonded Turntrans-103.66.4166.9-80.1-166.1-179.100112.5R377 A615R377-E617 IonicContact CZ-OE2 3.31Å; R377-E617 IonicContact NH1-OE1 2.7Å; R377-E617 PolarHBondContact NH1-OE1 3.46Å; R377-E617 IonicContact NH1-OE2 3.23Å; R377-E617 PolarHBondContact NH1-OE2 3.2Å; R377-E617 IonicContact NH2-OE2 2.84Å; R377-E617 PolarHBondContact NH2-OE2 3.25Å; A615-E617 PolarHBondContact O-N 3.14Å
618K34.6Very low64.9Low189 Ų18986.4 Ų86.482%0.82246%0.463SS*.  trans-109.3-9.7-179.2-72.6-170.8171.3-172.10115.6A615A615-K618 PolarHBondContact O-N 3.42Å
619D27.3Very low62.6Low213 Ų21392 Ų92100%1.13948%0.482SS*.  trans-112.10172.1-56-43.6000109.5

Retrieved 619 of 619 residues in 3525.8 ms (Link to these results)

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