A0A077ZBP6_TRITR Loading...

Nebulin and LIM and SH3 1 domain containing prote in

AlphaFold DB , UniProt , Accession A0A077ZBP6, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 333 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
1M60.1Low85.1Confident244 Ų24496.6 Ų96.6100%1.20254%0.541SS*.  01190-68.3160.5-177.600107A3M1-A3 PolarHBondContact O-N 3.4Å
2A77.8Confident85.1Confident95 Ų9593.5 Ų93.579%0.78555%0.547SS*.  trans-63.8129.5177.500000108.9N4A2-N4 PolarHBondContact O-N 3.27Å
3A81.8Confident85.5Confident76 Ų7697.5 Ų97.563%0.62855%0.553SS**  trans-66.1125.8174.900000109M1 K5 T14M1-A3 PolarHBondContact O-N 3.4Å; A3-K5 PolarHBondContact O-N 3.13Å; A3-T14 HydrophobicContact CB-CG2 3.9Å
4N88.2Confident86Confident69 Ų6995.5 Ų95.537%0.36954%0.544SS..  trans-69.1114.1177-69.9-27.4000108.8A2 V15 E20 V27A2-N4 PolarHBondContact O-N 3.27Å; N4-V15 PolarHBondContact O-N 2.89Å; N4-E20 PolarHBondContact ND2-OE1 3.46Å; N4-V27 HydrophobicContact CB-CB 3.92Å; N4-V27 HydrophobicContact CB-CG1 3.97Å; N4-V27 HydrophobicContact CB-CG2 3.78Å
5K91.3Very high86.5Confident146 Ų14689.9 Ų89.964%0.63551%0.512SS*.BIsolated β-bridgetrans-85148173.563.9177.6-177.7-74.10110.6A3 A7A3-K5 PolarHBondContact O-N 3.13Å; K5-A7 PolarHBondContact O-N 3.31Å
6C93Very high86.6Confident6 Ų694.3 Ų94.34%0.04152%0.52CS..BIsolated β-bridgetrans-66.4131.5175.1-174.80000110.8R8 C11 K13 V15 V27 H29C6-R8 VanDerWaalsContact C-N 3.26Å; C6-R8 PolarHBondContact O-N 3.19Å; C6-C11 HydrophobicContact CB-CB 4.14Å; C6-K13 PolarHBondContact N-O 3.22Å; C6-V15 HydrophobicContact CB-CG2 3.71Å; C6-V27 CarbonylContact C-O 3.56Å; C6-V27 VanDerWaalsContact CA-O 3.27Å; C6-V27 WeakPolarHBondContact CA-O 3.15Å; C6-H29 VanDerWaalsContact CB-CE1 3.48Å; C6-H29 WeakPolarHBondContact CB-CE1 3.21Å; C6-H29 WeakPolarHBondContact CB-ND1 3.48Å; C6-H29 PolarHBondContact SG-ND1 2.95Å; C6-H29 VanDerWaalsContact SG-ND1 3.44Å
7A90.4Very high86.8Confident29 Ų2995.2 Ų95.224%0.2453%0.531CS..SBendtrans-75.4-8.4178.200000114.8K5 V9 Q26 V27 W28K5-A7 PolarHBondContact O-N 3.31Å; A7-V9 PolarHBondContact O-N 3.42Å; A7-Q26 HydrophobicContact CB-CB 3.55Å; A7-Q26 HydrophobicContact CB-CG 3.89Å; A7-V27 PolarHBondContact N-O 3.43Å; A7-W28 HydrophobicContact CB-CD2 4.2Å; A7-W28 HydrophobicContact CB-CH2 4.05Å; A7-W28 HydrophobicContact CB-CZ2 3.7Å; A7-W28 HydrophobicContact CB-CZ3 4.47Å
8R89Confident86.9Confident73 Ų7399.3 Ų99.328%0.27555%0.548SS..SBendtrans-70.4118.4169.5-173-179.2178.7-168.74.7108.9C6 E10 C11 W28 C32C6-R8 VanDerWaalsContact C-N 3.26Å; C6-R8 PolarHBondContact O-N 3.19Å; R8-E10 HydrophobicContact CG-CB 4.44Å; R8-E10 IonicContact CZ-OE2 2.63Å; R8-E10 IonicContact NE-OE2 3.12Å; R8-E10 PolarHBondContact NE-OE2 2.62Å; R8-E10 VanDerWaalsContact NE-OE2 3.14Å; R8-E10 IonicContact NH2-OE2 2.82Å; R8-E10 PolarHBondContact NH2-OE2 2.86Å; R8-E10 PolarHBondContact O-N 3.49Å; R8-E10 VanDerWaalsContact O-N 3.15Å; R8-C11 HydrophobicContact CB-CB 4.25Å; R8-C11 PolarHBondContact O-N 3.38Å; R8-W28 HydrophobicContact CB-CE3 4.08Å; R8-W28 HydrophobicContact CB-CZ3 3.8Å; R8-C32 HydrophobicContact CB-CB 4.11Å
9V87Confident87Confident146 Ų14698.9 Ų98.989%0.88554%0.542SS*.THydrogen-bonded Turntrans-51.9-39.8-177.6-177.60000112.3A7 C11A7-V9 PolarHBondContact O-N 3.42Å; V9-C11 PolarHBondContact O-N 3.35Å
10E87.6Confident87.2Confident152 Ų15296 Ų9671%0.7152%0.524SS*.THydrogen-bonded Turntrans-74.5-22.1-178.4-63.4169.4-179.300114.3R8R8-E10 HydrophobicContact CG-CB 4.44Å; R8-E10 IonicContact CZ-OE2 2.63Å; R8-E10 IonicContact NE-OE2 3.12Å; R8-E10 PolarHBondContact NE-OE2 2.62Å; R8-E10 VanDerWaalsContact NE-OE2 3.14Å; R8-E10 IonicContact NH2-OE2 2.82Å; R8-E10 PolarHBondContact NH2-OE2 2.86Å; R8-E10 PolarHBondContact O-N 3.49Å; R8-E10 VanDerWaalsContact O-N 3.15Å
11C90Very high87.4Confident27 Ų2792.4 Ų92.418%0.18250%0.504CS..THydrogen-bonded Turntrans-84.6-51.8-175-170.60000111.3C6 R8 V9 K13 H29 C32C6-C11 HydrophobicContact CB-CB 4.14Å; R8-C11 HydrophobicContact CB-CB 4.25Å; R8-C11 PolarHBondContact O-N 3.38Å; V9-C11 PolarHBondContact O-N 3.35Å; C11-K13 WeakPolarHBondContact O-CG 3.28Å; C11-K13 PolarHBondContact O-N 3.43Å; C11-H29 PolarHBondContact SG-CE1 3.43Å; C11-H29 PolarHBondContact SG-ND1 3.03Å; C11-H29 VanDerWaalsContact SG-ND1 3.37Å; C11-C32 VanDerWaalsContact SG-SG 3.63Å
12G85.5Confident88.8Confident59 Ų5987.4 Ų87.461%0.60848%0.476SS*.  trans60.5-10.318000000116.8
13K90.6Very high89.2Confident146 Ų14683.1 Ų83.164%0.63544%0.44SS*.PPolyproline II helixtrans-77.9154.1-175-66.6163.9-167.1-175.90111.9C6 C11C6-K13 PolarHBondContact N-O 3.22Å; C11-K13 WeakPolarHBondContact O-CG 3.28Å; C11-K13 PolarHBondContact O-N 3.43Å
14T92.5Very high89.5Confident69 Ų6981.6 Ų81.642%0.42342%0.421SS..BIsolated β-bridgetrans-65.5142.2169.451.40000110.5A3 H29A3-T14 HydrophobicContact CB-CG2 3.9Å; T14-H29 PolarHBondContact O-NE2 3.42Å; T14-H29 VanDerWaalsContact O-NE2 3.1Å
15V92.2Very high89.5Confident11 Ų1185.4 Ų85.47%0.06744%0.441CS..PPolyproline II helixtrans-101.2118.3179.4-174.60000108.1N4 C6 E20 V27N4-V15 PolarHBondContact O-N 2.89Å; C6-V15 HydrophobicContact CB-CG2 3.71Å; V15-E20 HydrophobicContact CG1-CB 3.95Å; V15-E20 HydrophobicContact CG1-CG 4.46Å; V15-V27 HydrophobicContact CB-CG1 3.76Å; V15-V27 HydrophobicContact CG1-CG1 3.81Å; V15-V27 HydrophobicContact CG2-CG1 3.93Å
16Y89.4Confident89.4Confident161 Ų16182 Ų8263%0.63143%0.428SS*.PPolyproline II helixtrans-76.8148.9174.8-67-82.4000110.3M18 E19 E20Y16-M18 PolarHBondContact O-N 3.35Å; Y16-E19 PolarHBondContact O-N 2.87Å; Y16-E20 PolarHBondContact O-N 3.49Å
17P89.3Confident89.4Confident110 Ų11082.6 Ų82.671%0.71443%0.431SS*.THydrogen-bonded Turntrans-52.8-28.7-177.8-29.635.9000115.1
18M88.5Confident89.5Confident168 Ų16881.8 Ų81.883%0.82842%0.422SS*.THydrogen-bonded Turntrans-68.9-35.6177.5-175.4177.7-82.400112.9Y16 K30Y16-M18 PolarHBondContact O-N 3.35Å; M18-K30 VanDerWaalsContact O-CE 3.23Å; M18-K30 WeakPolarHBondContact O-CE 3.4Å
19E89.7Confident89.7Confident93 Ų9379 Ų7944%0.43541%0.412SS..THydrogen-bonded Turntrans-99.83.4179-64-158.7149.700113.4Y16 L21 H29 K30Y16-E19 PolarHBondContact O-N 2.87Å; E19-L21 PolarHBondContact O-N 2.89Å; E19-H29 IonicContact OE2-CD2 3.82Å; E19-K30 PolarHBondContact O-N 3.41Å
20E89.9Confident89.8Confident39 Ų3977.1 Ų77.118%0.18239%0.392CS..EExtended strand (participates in β ladder)trans-69.2122.9-174.3-179.7162.4-155.600111.9N4 V15 Y16 K22 V27N4-E20 PolarHBondContact ND2-OE1 3.46Å; V15-E20 HydrophobicContact CG1-CB 3.95Å; V15-E20 HydrophobicContact CG1-CG 4.46Å; Y16-E20 PolarHBondContact O-N 3.49Å; E20-K22 HydrophobicContact CG-CG 4.06Å; E20-K22 WeakPolarHBondContact OE1-CE 3.47Å; E20-K22 IonicContact OE1-NZ 2.91Å; E20-V27 HydrophobicContact CG-CG1 3.65Å
21L90.9Very high90Very high21 Ų2175.5 Ų75.511%0.1138%0.384CS..EExtended strand (participates in β ladder)trans-121.5111.2169.3-165.778.2000109.1E19 W28 F33 M44E19-L21 PolarHBondContact O-N 2.89Å; L21-W28 HydrophobicContact CB-CB 4.38Å; L21-W28 WeakPolarHBondContact CB-O 3.35Å; L21-W28 PolarHBondContact N-O 3.37Å; L21-W28 PolarHBondContact O-N 2.95Å; L21-F33 HydrophobicContact CD2-CB 3.81Å; L21-F33 HydrophobicContact CD2-CD1 3.55Å; L21-F33 HydrophobicContact CD2-CD2 4.14Å; L21-F33 HydrophobicContact CD2-CE1 4.08Å; L21-F33 HydrophobicContact CD2-CG 3.59Å; L21-M44 HydrophobicContact CD1-CG 3.6Å; L21-M44 HydrophobicContact CD1-SD 3.98Å; L21-M44 HydrophobicContact CG-CG 4.41Å
22K90.8Very high90.1Very high140 Ų14074.9 Ų74.961%0.60938%0.38SS*.EExtended strand (participates in β ladder)trans-90.1112.4178.2-62.5-179.5-179.1175.40109.5E20 V27E20-K22 HydrophobicContact CG-CG 4.06Å; E20-K22 WeakPolarHBondContact OE1-CE 3.47Å; E20-K22 IonicContact OE1-NZ 2.91Å; K22-V27 HydrophobicContact CG-CG2 4.36Å
23C86.6Confident90.4Very high4 Ų472.1 Ų72.13%0.02735%0.351CS..EExtended strand (participates in β ladder)trans-147.5140.4-179.5-760000110D25 Q26 W28 F33C23-D25 VanDerWaalsContact C-N 3.29Å; C23-D25 PolarHBondContact O-N 3.43Å; C23-Q26 PolarHBondContact N-O 2.98Å; C23-Q26 CarbonylContact O-C 3.56Å; C23-Q26 PolarHBondContact O-N 3.3Å; C23-W28 PolarHBondContact O-NE1 3.28Å; C23-F33 HydrophobicContact CB-CE2 3.69Å; C23-F33 HydrophobicContact CB-CZ 3.9Å
24L86.3Confident90.5Very high45 Ų4569 Ų6924%0.23634%0.335CS..THydrogen-bonded Turntrans53.441.4178.2-54.9170.8000113.8Q26 Y47L24-Q26 PolarHBondContact O-N 3.18Å; L24-Q26 VanDerWaalsContact O-N 3.14Å; L24-Y47 HydrophobicContact CD2-CE2 4.42Å; L24-Y47 HydrophobicContact CG-CE2 4.39Å
25D88.4Confident90.5Very high149 Ų14965.8 Ų65.880%0.79732%0.316SS*.THydrogen-bonded Turntrans57.123-175.8-50.6-43.4000114.5C23C23-D25 VanDerWaalsContact C-N 3.29Å; C23-D25 PolarHBondContact O-N 3.43Å
26Q89.8Confident90.4Very high75 Ų7569.4 Ų69.435%0.3534%0.341SS..EExtended strand (participates in β ladder)trans-132.3158.6-179.5-67.5-55.5-5300110.4A7 C23 L24A7-Q26 HydrophobicContact CB-CB 3.55Å; A7-Q26 HydrophobicContact CB-CG 3.89Å; C23-Q26 PolarHBondContact N-O 2.98Å; C23-Q26 CarbonylContact O-C 3.56Å; C23-Q26 PolarHBondContact O-N 3.3Å; L24-Q26 PolarHBondContact O-N 3.18Å; L24-Q26 VanDerWaalsContact O-N 3.14Å
27V92.6Very high90.5Very high17 Ų1765.9 Ų65.910%0.10334%0.337CS..EExtended strand (participates in β ladder)trans-105.1132.5178.7-175.30000109.7N4 C6 A7 V15 E20 K22N4-V27 HydrophobicContact CB-CB 3.92Å; N4-V27 HydrophobicContact CB-CG1 3.97Å; N4-V27 HydrophobicContact CB-CG2 3.78Å; C6-V27 CarbonylContact C-O 3.56Å; C6-V27 VanDerWaalsContact CA-O 3.27Å; C6-V27 WeakPolarHBondContact CA-O 3.15Å; A7-V27 PolarHBondContact N-O 3.43Å; V15-V27 HydrophobicContact CB-CG1 3.76Å; V15-V27 HydrophobicContact CG1-CG1 3.81Å; V15-V27 HydrophobicContact CG2-CG1 3.93Å; E20-V27 HydrophobicContact CG-CG1 3.65Å; K22-V27 HydrophobicContact CG-CG2 4.36Å
28W92.9Very high90.7Very high13 Ų1363.2 Ų63.25%0.04932%0.32CS..EExtended strand (participates in β ladder)trans-127.2146.9-177.5-56.379.9000109.5A7 R8 L21 C23 F33 P54A7-W28 HydrophobicContact CB-CD2 4.2Å; A7-W28 HydrophobicContact CB-CH2 4.05Å; A7-W28 HydrophobicContact CB-CZ2 3.7Å; A7-W28 HydrophobicContact CB-CZ3 4.47Å; R8-W28 HydrophobicContact CB-CE3 4.08Å; R8-W28 HydrophobicContact CB-CZ3 3.8Å; L21-W28 HydrophobicContact CB-CB 4.38Å; L21-W28 WeakPolarHBondContact CB-O 3.35Å; L21-W28 PolarHBondContact N-O 3.37Å; L21-W28 PolarHBondContact O-N 2.95Å; C23-W28 PolarHBondContact O-NE1 3.28Å; W28-F33 HydrophobicContact CB-CB 4.27Å; W28-F33 HydrophobicContact CB-CD2 4.14Å; W28-F33 AromaticContact CD2-CD2 3.85Å; W28-F33 HydrophobicContact CD2-CD2 3.85Å; W28-F33 HydrophobicContact CD2-CE2 4.49Å; W28-F33 HydrophobicContact CE3-CD2 4.26Å; W28-F33 AromaticContact CG-CD2 3.77Å; W28-F33 HydrophobicContact CG-CD2 3.77Å; W28-F33 HydrophobicContact CG-CE2 4.43Å; W28-P54 HydrophobicContact CH2-CG 4.11Å; W28-P54 HydrophobicContact CZ2-CG 4.37Å; W28-P54 HydrophobicContact CZ3-CG 4.28Å
29H92.3Very high90.7Very high15 Ų1557.9 Ų57.97%0.06930%0.303CS..EExtended strand (participates in β ladder)trans-70.3147.5160.7-55.799.1000109C6 C11 T14 E19 Q31 C32 F33C6-H29 VanDerWaalsContact CB-CE1 3.48Å; C6-H29 WeakPolarHBondContact CB-CE1 3.21Å; C6-H29 WeakPolarHBondContact CB-ND1 3.48Å; C6-H29 PolarHBondContact SG-ND1 2.95Å; C6-H29 VanDerWaalsContact SG-ND1 3.44Å; C11-H29 PolarHBondContact SG-CE1 3.43Å; C11-H29 PolarHBondContact SG-ND1 3.03Å; C11-H29 VanDerWaalsContact SG-ND1 3.37Å; T14-H29 PolarHBondContact O-NE2 3.42Å; T14-H29 VanDerWaalsContact O-NE2 3.1Å; E19-H29 IonicContact OE2-CD2 3.82Å; H29-Q31 PolarHBondContact O-N 2.98Å; H29-Q31 VanDerWaalsContact O-N 3.07Å; H29-C32 HydrophobicContact CB-CB 3.92Å; H29-C32 PolarHBondContact O-N 3.3Å; H29-F33 PolarHBondContact O-N 2.86Å
30K90.9Very high90.7Very high106 Ų10658.4 Ų58.446%0.46131%0.307SS..THydrogen-bonded Turntrans-50.2-35.7174.4-60-176.7-167.3-63.30112.8M18 E19M18-K30 VanDerWaalsContact O-CE 3.23Å; M18-K30 WeakPolarHBondContact O-CE 3.4Å; E19-K30 PolarHBondContact O-N 3.41Å
31Q90.6Very high90.9Very high118 Ų11859.1 Ų59.155%0.55131%0.314SS*.THydrogen-bonded Turntrans-86.4-16.1179.3-62.9-60.8-25.900114.6H29 R34H29-Q31 PolarHBondContact O-N 2.98Å; H29-Q31 VanDerWaalsContact O-N 3.07Å; Q31-R34 PolarHBondContact O-NE 2.82Å; Q31-R34 PolarHBondContact O-NH2 2.82Å
32C92.1Very high90.9Very high14 Ų1458.3 Ų58.310%0.09531%0.31CS..THydrogen-bonded Turntrans-92.2-15-179.8-70.70000112.7R8 C11 H29 R34R8-C32 HydrophobicContact CB-CB 4.11Å; C11-C32 VanDerWaalsContact SG-SG 3.63Å; H29-C32 HydrophobicContact CB-CB 3.92Å; H29-C32 PolarHBondContact O-N 3.3Å; C32-R34 VanDerWaalsContact C-N 3.32Å; C32-R34 PolarHBondContact O-N 3.39Å
33F92.5Very high90.8Very high0 Ų055.7 Ų55.70%031%0.305CS..  trans-74.584.4178.1-165.1-120.6000110.3L21 C23 W28 H29 L42 Y47 P54L21-F33 HydrophobicContact CD2-CB 3.81Å; L21-F33 HydrophobicContact CD2-CD1 3.55Å; L21-F33 HydrophobicContact CD2-CD2 4.14Å; L21-F33 HydrophobicContact CD2-CE1 4.08Å; L21-F33 HydrophobicContact CD2-CG 3.59Å; C23-F33 HydrophobicContact CB-CE2 3.69Å; C23-F33 HydrophobicContact CB-CZ 3.9Å; W28-F33 HydrophobicContact CB-CB 4.27Å; W28-F33 HydrophobicContact CB-CD2 4.14Å; W28-F33 AromaticContact CD2-CD2 3.85Å; W28-F33 HydrophobicContact CD2-CD2 3.85Å; W28-F33 HydrophobicContact CD2-CE2 4.49Å; W28-F33 HydrophobicContact CE3-CD2 4.26Å; W28-F33 AromaticContact CG-CD2 3.77Å; W28-F33 HydrophobicContact CG-CD2 3.77Å; W28-F33 HydrophobicContact CG-CE2 4.43Å; H29-F33 PolarHBondContact O-N 2.86Å; F33-L42 HydrophobicContact CD1-CB 3.69Å; F33-L42 WeakPolarHBondContact CD1-O 3.24Å; F33-L42 HydrophobicContact CE1-CB 3.82Å; F33-L42 PolarHBondContact O-N 3Å; F33-Y47 VanDerWaalsContact CE1-CB 3.48Å; F33-Y47 AromaticContact CE1-CD1 3.87Å; F33-Y47 HydrophobicContact CE1-CD1 3.87Å; F33-Y47 HydrophobicContact CE1-CD2 4.3Å; F33-Y47 AromaticContact CE1-CG 3.63Å; F33-Y47 HydrophobicContact CE1-CG 3.63Å; F33-Y47 AromaticContact CZ-CD1 3.88Å; F33-Y47 HydrophobicContact CZ-CD1 3.88Å; F33-Y47 AromaticContact CZ-CD2 3.62Å; F33-Y47 HydrophobicContact CZ-CD2 3.62Å; F33-Y47 HydrophobicContact CZ-CE1 4.44Å; F33-Y47 HydrophobicContact CZ-CE2 4.21Å; F33-Y47 AromaticContact CZ-CG 3.42Å; F33-Y47 HydrophobicContact CZ-CG 3.42Å; F33-Y47 VanDerWaalsContact CZ-CG 3.42Å; F33-P54 HydrophobicContact CD2-CB 3.93Å; F33-P54 HydrophobicContact CD2-CG 3.85Å; F33-P54 HydrophobicContact CE1-CB 4.49Å; F33-P54 HydrophobicContact CE2-CB 3.4Å; F33-P54 VanDerWaalsContact CE2-CB 3.4Å; F33-P54 HydrophobicContact CE2-CG 3.77Å; F33-P54 HydrophobicContact CZ-CB 3.72Å
34R91.6Very high90.9Very high80 Ų8060.3 Ų60.330%0.30233%0.327SS..BIsolated β-bridgetrans-124.3144.2-172.6-67.6174.7-176.4-92.9-4.1111.4Q31 C32 S36 A39 M40 V41 P54Q31-R34 PolarHBondContact O-NE 2.82Å; Q31-R34 PolarHBondContact O-NH2 2.82Å; C32-R34 VanDerWaalsContact C-N 3.32Å; C32-R34 PolarHBondContact O-N 3.39Å; R34-S36 PolarHBondContact O-N 3.29Å; R34-A39 WeakPolarHBondContact CD-O 3.45Å; R34-A39 WeakPolarHBondContact CG-O 3.35Å; R34-A39 PolarHBondContact NH1-O 3.49Å; R34-A39 VanDerWaalsContact NH1-O 3.12Å; R34-M40 CarbonylContact C-O 3.52Å; R34-M40 VanDerWaalsContact CA-O 3.23Å; R34-M40 WeakPolarHBondContact CA-O 3.2Å; R34-V41 HydrophobicContact CG-CG2 4.13Å; R34-P54 WeakPolarHBondContact O-CG 3.47Å
35C92.9Very high91.1Very high3 Ų367.2 Ų67.22%0.0236%0.356CS..  trans-60.3129.8174.1177.60000110.7T37 C38 A39 M40 L42 P54 C56C35-T37 PolarHBondContact O-N 2.85Å; C35-T37 VanDerWaalsContact O-N 3.13Å; C35-T37 PolarHBondContact SG-N 2.91Å; C35-T37 VanDerWaalsContact SG-N 3.44Å; C35-C38 WeakPolarHBondContact CB-SG 3.27Å; C35-A39 VanDerWaalsContact O-CA 3.24Å; C35-A39 WeakPolarHBondContact O-CA 3.34Å; C35-A39 PolarHBondContact O-N 3.41Å; C35-M40 PolarHBondContact N-O 3.39Å; C35-L42 HydrophobicContact CB-CD1 3.9Å; C35-L42 HydrophobicContact CB-CG 4.33Å; C35-P54 WeakPolarHBondContact CA-O 3.46Å; C35-C56 HydrophobicContact CB-CB 4.17Å; C35-C56 PolarHBondContact SG-N 2.99Å
36S90.4Very high91.1Very high86 Ų8665 Ų6560%0.60134%0.344SS*.THydrogen-bonded Turntrans-60.1-24.6178.7-1680000114R34 P54R34-S36 PolarHBondContact O-N 3.29Å; S36-P54 PolarHBondContact N-O 3.2Å
37T91.4Very high91.2Very high88 Ų8864.6 Ų64.654%0.5434%0.34SS..THydrogen-bonded Turntrans-95.1-41.2-176.1-47.30000112.8C35 H59C35-T37 PolarHBondContact O-N 2.85Å; C35-T37 VanDerWaalsContact O-N 3.13Å; C35-T37 PolarHBondContact SG-N 2.91Å; C35-T37 VanDerWaalsContact SG-N 3.44Å; T37-H59 HydrophobicContact CG2-CB 4.27Å
38C92.9Very high91.2Very high53 Ų5366.9 Ų66.936%0.35835%0.348SS..THydrogen-bonded Turntrans-109.9-0.8-178.856.20000116C35 M40 C56 H59C35-C38 WeakPolarHBondContact CB-SG 3.27Å; C38-M40 PolarHBondContact O-N 3.3Å; C38-C56 VanDerWaalsContact SG-SG 3.69Å; C38-H59 PolarHBondContact SG-ND1 3.13Å
39A89.1Confident91.1Very high57 Ų5767.6 Ų67.647%0.47136%0.359SS..  trans558.9-176.700000115.9R34 C35R34-A39 WeakPolarHBondContact CD-O 3.45Å; R34-A39 WeakPolarHBondContact CG-O 3.35Å; R34-A39 PolarHBondContact NH1-O 3.49Å; R34-A39 VanDerWaalsContact NH1-O 3.12Å; C35-A39 VanDerWaalsContact O-CA 3.24Å; C35-A39 WeakPolarHBondContact O-CA 3.34Å; C35-A39 PolarHBondContact O-N 3.41Å
40M90.9Very high90.9Very high104 Ų10471.7 Ų71.751%0.51238%0.375SS..PPolyproline II helixtrans-66.1134176-175.4173.571.600109.8R34 C35 C38 L42 C56R34-M40 CarbonylContact C-O 3.52Å; R34-M40 VanDerWaalsContact CA-O 3.23Å; R34-M40 WeakPolarHBondContact CA-O 3.2Å; C35-M40 PolarHBondContact N-O 3.39Å; C38-M40 PolarHBondContact O-N 3.3Å; M40-L42 HydrophobicContact CE-CD2 4.08Å; M40-L42 PolarHBondContact O-N 3.49Å; M40-C56 HydrophobicContact CE-CB 3.95Å
41V92.3Very high90.7Very high54 Ų5472.4 Ų72.433%0.32738%0.384SS..BIsolated β-bridgetrans-64.6121.3174.1-176.30000108.4R34R34-V41 HydrophobicContact CG-CG2 4.13Å
42L91.2Very high90.4Very high4 Ų473 Ų732%0.02139%0.385CS..PPolyproline II helixtrans-94.3155.8176.3-62.2169.6000108.8F33 C35 M40 P54 Y55 C56F33-L42 HydrophobicContact CD1-CB 3.69Å; F33-L42 WeakPolarHBondContact CD1-O 3.24Å; F33-L42 HydrophobicContact CE1-CB 3.82Å; F33-L42 PolarHBondContact O-N 3Å; C35-L42 HydrophobicContact CB-CD1 3.9Å; C35-L42 HydrophobicContact CB-CG 4.33Å; M40-L42 HydrophobicContact CE-CD2 4.08Å; M40-L42 PolarHBondContact O-N 3.49Å; L42-P54 HydrophobicContact CD1-CB 3.97Å; L42-Y55 VanDerWaalsContact CD1-C 3.45Å; L42-Y55 WeakPolarHBondContact CD1-O 3.38Å; L42-C56 HydrophobicContact CD2-CB 3.75Å
43T89.9Confident90.2Very high84 Ų8474.7 Ų74.752%0.51539%0.394SS..  trans-118.6163.9173.2-53.50000107.7K45 N46 Y47T43-K45 PolarHBondContact O-N 3.48Å; T43-N46 PolarHBondContact O-N 3.42Å; T43-Y47 PolarHBondContact O-N 2.87Å
44M87.7Confident90.2Very high101 Ų10174.9 Ų74.950%0.49840%0.396SS..THydrogen-bonded Turntrans-51.2-25.1177.4-67.1-149.472.300114.6L21 Y47L21-M44 HydrophobicContact CD1-CG 3.6Å; L21-M44 HydrophobicContact CD1-SD 3.98Å; L21-M44 HydrophobicContact CG-CG 4.41Å; M44-Y47 VanDerWaalsContact O-CD1 3.25Å; M44-Y47 WeakPolarHBondContact O-CD1 3.31Å; M44-Y47 VanDerWaalsContact O-CE1 3.28Å; M44-Y47 WeakPolarHBondContact O-CE1 3.42Å
45K89.9Confident90.3Very high190 Ų19073 Ų7383%0.82639%0.389SS*.THydrogen-bonded Turntrans-83.3-29178.8-60.1-176.3-179.6-178.20114T43T43-K45 PolarHBondContact O-N 3.48Å
46N89.7Confident90.3Very high104 Ų10473.2 Ų73.256%0.55639%0.39SS*.THydrogen-bonded Turntrans-111.66-165.7-63.8-9.9000113.6T43T43-N46 PolarHBondContact O-N 3.42Å
47Y91.6Very high90.3Very high65 Ų6574.3 Ų74.326%0.25539%0.386SS..EExtended strand (participates in β ladder)trans-96.5150.7-178.787.3-85.6000111.8L24 F33 T43 M44L24-Y47 HydrophobicContact CD2-CE2 4.42Å; L24-Y47 HydrophobicContact CG-CE2 4.39Å; F33-Y47 VanDerWaalsContact CE1-CB 3.48Å; F33-Y47 AromaticContact CE1-CD1 3.87Å; F33-Y47 HydrophobicContact CE1-CD1 3.87Å; F33-Y47 HydrophobicContact CE1-CD2 4.3Å; F33-Y47 AromaticContact CE1-CG 3.63Å; F33-Y47 HydrophobicContact CE1-CG 3.63Å; F33-Y47 AromaticContact CZ-CD1 3.88Å; F33-Y47 HydrophobicContact CZ-CD1 3.88Å; F33-Y47 AromaticContact CZ-CD2 3.62Å; F33-Y47 HydrophobicContact CZ-CD2 3.62Å; F33-Y47 HydrophobicContact CZ-CE1 4.44Å; F33-Y47 HydrophobicContact CZ-CE2 4.21Å; F33-Y47 AromaticContact CZ-CG 3.42Å; F33-Y47 HydrophobicContact CZ-CG 3.42Å; F33-Y47 VanDerWaalsContact CZ-CG 3.42Å; T43-Y47 PolarHBondContact O-N 2.87Å; M44-Y47 VanDerWaalsContact O-CD1 3.25Å; M44-Y47 WeakPolarHBondContact O-CD1 3.31Å; M44-Y47 VanDerWaalsContact O-CE1 3.28Å; M44-Y47 WeakPolarHBondContact O-CE1 3.42Å
48K92.1Very high90.3Very high66 Ų6674.2 Ų74.229%0.28739%0.394SS..EExtended strand (participates in β ladder)trans-128.6128.7163.1-57.7-170.5-165-80.10108Y55 E57 Y60K48-Y55 PolarHBondContact N-O 3.08Å; K48-Y55 WeakPolarHBondContact O-CA 3.35Å; K48-Y55 PolarHBondContact O-N 3.41Å; K48-E57 VanDerWaalsContact CE-CG 3.45Å; K48-E57 WeakPolarHBondContact CE-OE1 3.24Å; K48-E57 IonicContact NZ-OE1 3.54Å; K48-E57 PolarHBondContact NZ-OE1 3.48Å; K48-Y60 HydrophobicContact CB-CD1 4.42Å; K48-Y60 HydrophobicContact CB-CD2 3.37Å; K48-Y60 HydrophobicContact CB-CE2 3.99Å; K48-Y60 HydrophobicContact CB-CG 3.62Å; K48-Y60 HydrophobicContact CD-CD1 3.66Å; K48-Y60 HydrophobicContact CD-CD2 4.17Å; K48-Y60 HydrophobicContact CD-CE1 4.34Å; K48-Y60 HydrophobicContact CD-CG 3.56Å; K48-Y60 HydrophobicContact CG-CD2 4.41Å; K48-Y60 HydrophobicContact CG-CG 4.22Å
49G90Very high90.1Very high27 Ų2775.3 Ų75.328%0.27839%0.394SS..EExtended strand (participates in β ladder)trans-92.7131-178.800000112.1
50Y88.5Confident90.1Very high102 Ų10276.3 Ų76.340%0.439%0.386SS..EExtended strand (participates in β ladder)trans-132.7130.3171.2-177.3-103.3000108.3K52 T53 Y55 P61Y50-K52 VanDerWaalsContact C-N 3.32Å; Y50-K52 PolarHBondContact O-N 2.94Å; Y50-T53 PolarHBondContact N-O 3.23Å; Y50-T53 PolarHBondContact O-N 2.72Å; Y50-T53 VanDerWaalsContact O-O 3.13Å; Y50-T53 PolarHBondContact O-OG1 2.83Å; Y50-Y55 HydrophobicContact CD1-CE2 4.27Å; Y50-Y55 HydrophobicContact CG-CE2 4.48Å; Y50-P61 HydrophobicContact CD1-CG 3.53Å; Y50-P61 HydrophobicContact CD2-CG 3.7Å; Y50-P61 HydrophobicContact CE1-CG 3.76Å; Y50-P61 HydrophobicContact CE2-CG 3.94Å; Y50-P61 HydrophobicContact CG-CG 3.49Å; Y50-P61 VanDerWaalsContact CG-CG 3.49Å
51N86.2Confident89.9Confident121 Ų12174.1 Ų74.165%0.64738%0.379SS*.THydrogen-bonded Turntrans46.347.5-177.2-65.8-25.9000114.6T53N51-T53 PolarHBondContact O-N 2.96Å; N51-T53 VanDerWaalsContact O-N 3.11Å
52K85.8Confident89.4Confident130 Ų13077.9 Ų77.957%0.56539%0.391SS*.THydrogen-bonded Turntrans60.216.5-179.1-56171.6-178.1-86.80115.3Y50Y50-K52 VanDerWaalsContact C-N 3.32Å; Y50-K52 PolarHBondContact O-N 2.94Å
53T88.3Confident88.7Confident49 Ų4982.6 Ų82.630%0.30143%0.431SS..EExtended strand (participates in β ladder)trans-117.7139174.452.70000110.5Y50 N51 Y55Y50-T53 PolarHBondContact N-O 3.23Å; Y50-T53 PolarHBondContact O-N 2.72Å; Y50-T53 VanDerWaalsContact O-O 3.13Å; Y50-T53 PolarHBondContact O-OG1 2.83Å; N51-T53 PolarHBondContact O-N 2.96Å; N51-T53 VanDerWaalsContact O-N 3.11Å; T53-Y55 WeakPolarHBondContact O-CD2 3.49Å; T53-Y55 WeakPolarHBondContact O-CE2 3.31Å; T53-Y55 WeakPolarHBondContact OG1-CE2 3.24Å; T53-Y55 PolarHBondContact OG1-OH 3.45Å
54P92.3Very high87.7Confident4 Ų487.7 Ų87.73%0.02645%0.446CS..EExtended strand (participates in β ladder)trans-80.6134.4179.831.3-33.4000111.7W28 F33 R34 C35 S36 L42W28-P54 HydrophobicContact CH2-CG 4.11Å; W28-P54 HydrophobicContact CZ2-CG 4.37Å; W28-P54 HydrophobicContact CZ3-CG 4.28Å; F33-P54 HydrophobicContact CD2-CB 3.93Å; F33-P54 HydrophobicContact CD2-CG 3.85Å; F33-P54 HydrophobicContact CE1-CB 4.49Å; F33-P54 HydrophobicContact CE2-CB 3.4Å; F33-P54 VanDerWaalsContact CE2-CB 3.4Å; F33-P54 HydrophobicContact CE2-CG 3.77Å; F33-P54 HydrophobicContact CZ-CB 3.72Å; R34-P54 WeakPolarHBondContact O-CG 3.47Å; C35-P54 WeakPolarHBondContact CA-O 3.46Å; S36-P54 PolarHBondContact N-O 3.2Å; L42-P54 HydrophobicContact CD1-CB 3.97Å
55Y92.6Very high86.5Confident41 Ų4187.6 Ų87.616%0.16146%0.461CS..EExtended strand (participates in β ladder)trans-122.2153.8173.6-64.6-93.5000110.6L42 K48 Y50 T53 H59L42-Y55 VanDerWaalsContact CD1-C 3.45Å; L42-Y55 WeakPolarHBondContact CD1-O 3.38Å; K48-Y55 PolarHBondContact N-O 3.08Å; K48-Y55 WeakPolarHBondContact O-CA 3.35Å; K48-Y55 PolarHBondContact O-N 3.41Å; Y50-Y55 HydrophobicContact CD1-CE2 4.27Å; Y50-Y55 HydrophobicContact CG-CE2 4.48Å; T53-Y55 WeakPolarHBondContact O-CD2 3.49Å; T53-Y55 WeakPolarHBondContact O-CE2 3.31Å; T53-Y55 WeakPolarHBondContact OG1-CE2 3.24Å; T53-Y55 PolarHBondContact OG1-OH 3.45Å; Y55-H59 HydrophobicContact CD1-CB 4.28Å
56C92.9Very high85.2Confident7 Ų783.2 Ų83.25%0.04745%0.454CS..EExtended strand (participates in β ladder)trans-75164.8167.367.70000110.1C35 C38 M40 L42 A58 H59 Y60C35-C56 HydrophobicContact CB-CB 4.17Å; C35-C56 PolarHBondContact SG-N 2.99Å; C38-C56 VanDerWaalsContact SG-SG 3.69Å; M40-C56 HydrophobicContact CE-CB 3.95Å; L42-C56 HydrophobicContact CD2-CB 3.75Å; C56-A58 PolarHBondContact O-N 3.18Å; C56-A58 VanDerWaalsContact O-N 3.17Å; C56-H59 PolarHBondContact O-N 3.46Å; C56-H59 VanDerWaalsContact O-N 3.16Å; C56-H59 VanDerWaalsContact SG-CG 3.54Å; C56-H59 PolarHBondContact SG-N 3.08Å; C56-H59 PolarHBondContact SG-ND1 2.82Å; C56-Y60 PolarHBondContact O-N 2.92Å
57E89.7Confident84Confident110 Ų11084.5 Ų84.551%0.51447%0.465SS..THydrogen-bonded Turntrans-57.4-30.1177.3177.1145.7-12700114K48K48-E57 VanDerWaalsContact CE-CG 3.45Å; K48-E57 WeakPolarHBondContact CE-OE1 3.24Å; K48-E57 IonicContact NZ-OE1 3.54Å; K48-E57 PolarHBondContact NZ-OE1 3.48Å
58A91.7Very high82.6Confident85 Ų8586.3 Ų86.370%0.70248%0.483SS*.THydrogen-bonded Turntrans-75.7-36.9177.600000113.4C56C56-A58 PolarHBondContact O-N 3.18Å; C56-A58 VanDerWaalsContact O-N 3.17Å
59H89.7Confident81.1Confident77 Ų7787.3 Ų87.336%0.35650%0.504SS..THydrogen-bonded Turntrans-98.7-1.9-177-63.3133.8000114T37 C38 Y55 C56 P61T37-H59 HydrophobicContact CG2-CB 4.27Å; C38-H59 PolarHBondContact SG-ND1 3.13Å; Y55-H59 HydrophobicContact CD1-CB 4.28Å; C56-H59 PolarHBondContact O-N 3.46Å; C56-H59 VanDerWaalsContact O-N 3.16Å; C56-H59 VanDerWaalsContact SG-CG 3.54Å; C56-H59 PolarHBondContact SG-N 3.08Å; C56-H59 PolarHBondContact SG-ND1 2.82Å; H59-P61 WeakPolarHBondContact O-CD 3.46Å
60Y89.8Confident80Confident78 Ų7891.4 Ų91.431%0.30652%0.519SS..SBendtrans-62.6123.5171.8178.4-107.9000108.7K48 C56 K62K48-Y60 HydrophobicContact CB-CD1 4.42Å; K48-Y60 HydrophobicContact CB-CD2 3.37Å; K48-Y60 HydrophobicContact CB-CE2 3.99Å; K48-Y60 HydrophobicContact CB-CG 3.62Å; K48-Y60 HydrophobicContact CD-CD1 3.66Å; K48-Y60 HydrophobicContact CD-CD2 4.17Å; K48-Y60 HydrophobicContact CD-CE1 4.34Å; K48-Y60 HydrophobicContact CD-CG 3.56Å; K48-Y60 HydrophobicContact CG-CD2 4.41Å; K48-Y60 HydrophobicContact CG-CG 4.22Å; C56-Y60 PolarHBondContact O-N 2.92Å; Y60-K62 HydrophobicContact CD1-CB 4.46Å; Y60-K62 HydrophobicContact CD1-CG 3.69Å; Y60-K62 HydrophobicContact CE1-CG 4.26Å; Y60-K62 PolarHBondContact O-N 2.89Å
61P84.9Confident79.5Confident57 Ų5789.3 Ų89.337%0.3752%0.517SS..  trans-66.486.1172.527.5-31.9000108Y50 H59 A63Y50-P61 HydrophobicContact CD1-CG 3.53Å; Y50-P61 HydrophobicContact CD2-CG 3.7Å; Y50-P61 HydrophobicContact CE1-CG 3.76Å; Y50-P61 HydrophobicContact CE2-CG 3.94Å; Y50-P61 HydrophobicContact CG-CG 3.49Å; Y50-P61 VanDerWaalsContact CG-CG 3.49Å; H59-P61 WeakPolarHBondContact O-CD 3.46Å; P61-A63 PolarHBondContact O-N 3.49Å
62K81.7Confident79.1Confident133 Ų13388.7 Ų88.758%0.57852%0.52SS*.  trans-60127.1166.2-66.7178.6-176.2178.50104.8Y60 K64Y60-K62 HydrophobicContact CD1-CB 4.46Å; Y60-K62 HydrophobicContact CD1-CG 3.69Å; Y60-K62 HydrophobicContact CE1-CG 4.26Å; Y60-K62 PolarHBondContact O-N 2.89Å; K62-K64 PolarHBondContact O-N 3Å
63A76.8Confident78.7Confident103 Ų10389.3 Ų89.385%0.85152%0.524SS*.  trans-57.692.717300000107.8P61 A65P61-A63 PolarHBondContact O-N 3.49Å; A63-A65 PolarHBondContact O-N 3.11Å
64K69.5Low78.4Confident191 Ų19192 Ų9283%0.8354%0.535SS*.  trans-59.8125.2161.160-178.1-178.8177.70104.2K62 S66K62-K64 PolarHBondContact O-N 3Å; K64-S66 PolarHBondContact O-N 3.16Å
65A62.6Low78Confident99 Ų9998.4 Ų98.482%0.81856%0.562SS**  trans-48.5107.917600000107.2A63 V67A63-A65 PolarHBondContact O-N 3.11Å; A65-V67 PolarHBondContact O-N 3.26Å
66S62.4Low77.7Confident99 Ų99105.8 Ų105.869%0.69259%0.59SS**  trans-62.4129.6173.254.50000105.7K64 V68K64-S66 PolarHBondContact O-N 3.16Å; S66-V68 PolarHBondContact O-N 3.09Å
67V64.8Low77.2Confident130 Ų130110.1 Ų110.179%0.78861%0.612SS**  trans-48.3109.3171.8179.30000106.5A65 A69A65-V67 PolarHBondContact O-N 3.26Å; V67-A69 PolarHBondContact O-N 2.74Å
68V61.8Low76.9Confident103 Ų103111 Ų11162%0.62462%0.616SS**  trans-54.4115.6170.3172.90000104.4S66 D70 T71S66-V68 PolarHBondContact O-N 3.09Å; V68-D70 PolarHBondContact O-N 2.9Å; V68-D70 VanDerWaalsContact O-N 3.13Å; V68-T71 HydrophobicContact CG1-CG2 3.87Å
69A61.6Low76.6Confident87 Ų87112.4 Ų112.472%0.71961%0.608SS**  trans-46.1125.3172.700000107.4V67 T71V67-A69 PolarHBondContact O-N 2.74Å; A69-T71 PolarHBondContact O-N 3.06Å
70D66.8Low76.4Confident114 Ų114112.8 Ų112.861%0.6161%0.613SS**  trans-41.1111.2-167.2-64.7-45.5000110V68 M74V68-D70 PolarHBondContact O-N 2.9Å; V68-D70 VanDerWaalsContact O-N 3.13Å; D70-M74 HydrophobicContact CB-CB 4.45Å
71T77.6Confident76.2Confident57 Ų57113.7 Ų113.735%0.3563%0.627SS.*  trans-54.7144.817655.70000107.1V68 A69 E73 M74 K75V68-T71 HydrophobicContact CG1-CG2 3.87Å; A69-T71 PolarHBondContact O-N 3.06Å; T71-E73 CarbonylContact O-C 3.59Å; T71-E73 PolarHBondContact O-N 3.4Å; T71-M74 WeakPolarHBondContact O-CA 3.39Å; T71-M74 WeakPolarHBondContact O-CB 3.37Å; T71-M74 PolarHBondContact O-N 2.99Å; T71-M74 PolarHBondContact OG1-N 2.87Å; T71-K75 PolarHBondContact O-N 2.87Å
72P78.7Confident76.1Confident108 Ų108115.9 Ų115.970%0.70163%0.63SS**Hα-helixtrans-54.6-24.7-179.321.7-33.4000112.1R76P72-R76 WeakPolarHBondContact O-CG 3.44Å; P72-R76 PolarHBondContact O-N 2.64Å
73E77.1Confident76Confident143 Ų143113.9 Ų113.967%0.66863%0.626SS**Hα-helixtrans-65.5-46.9170.5-169.1174.6-171.800113.5T71 K75 R76 L77T71-E73 CarbonylContact O-C 3.59Å; T71-E73 PolarHBondContact O-N 3.4Å; E73-K75 VanDerWaalsContact C-N 3.27Å; E73-K75 PolarHBondContact O-N 3.44Å; E73-R76 PolarHBondContact O-N 2.65Å; E73-L77 WeakPolarHBondContact O-CG 3.29Å; E73-L77 PolarHBondContact O-N 2.82Å
74M82Confident75.8Confident105 Ų105115.7 Ų115.752%0.51762%0.617SS.*Hα-helixtrans-59.7-39.3176.8-169.362.669.800111.6D70 T71 L77 Q78D70-M74 HydrophobicContact CB-CB 4.45Å; T71-M74 WeakPolarHBondContact O-CA 3.39Å; T71-M74 WeakPolarHBondContact O-CB 3.37Å; T71-M74 PolarHBondContact O-N 2.99Å; T71-M74 PolarHBondContact OG1-N 2.87Å; M74-L77 PolarHBondContact O-N 3.39Å; M74-Q78 PolarHBondContact O-N 3.38Å
75K82.5Confident76.2Confident139 Ų139108.5 Ų108.560%0.60459%0.59SS**Hα-helixtrans-65.3-42176.8-172.4170.8-176.7174.20112.6T71 E73 L77 Q78 E79T71-K75 PolarHBondContact O-N 2.87Å; E73-K75 VanDerWaalsContact C-N 3.27Å; E73-K75 PolarHBondContact O-N 3.44Å; K75-L77 VanDerWaalsContact C-N 3.33Å; K75-L77 PolarHBondContact O-N 2.78Å; K75-Q78 PolarHBondContact O-N 3.5Å; K75-E79 PolarHBondContact O-N 2.78Å
76R87.2Confident76.9Confident197 Ų197110.6 Ų110.674%0.74359%0.587SS**Hα-helixtrans-62.7-40.7176.5-74.9-179.46896.81.5111.8P72 E73 N80P72-R76 WeakPolarHBondContact O-CG 3.44Å; P72-R76 PolarHBondContact O-N 2.64Å; E73-R76 PolarHBondContact O-N 2.65Å; R76-N80 WeakPolarHBondContact O-CB 3.48Å; R76-N80 PolarHBondContact O-N 3.4Å
77L81.9Confident77.5Confident97 Ų97112 Ų11251%0.50859%0.586SS.*Hα-helixtrans-64.5-43.6175.7-69.5171.7000111.5E73 M74 K75 E79 N80 T81E73-L77 WeakPolarHBondContact O-CG 3.29Å; E73-L77 PolarHBondContact O-N 2.82Å; M74-L77 PolarHBondContact O-N 3.39Å; K75-L77 VanDerWaalsContact C-N 3.33Å; K75-L77 PolarHBondContact O-N 2.78Å; L77-E79 PolarHBondContact O-N 3.36Å; L77-N80 WeakPolarHBondContact O-CB 3.13Å; L77-N80 PolarHBondContact O-N 3.48Å; L77-T81 PolarHBondContact O-N 2.9Å; L77-T81 PolarHBondContact O-OG1 2.91Å; L77-T81 VanDerWaalsContact O-OG1 3.07Å
78Q83.5Confident77.9Confident129 Ų129111.1 Ų111.160%0.60357%0.568SS**Hα-helixtrans-61.8-44.1178.3-171.5179.728.400112.6M74 K75 N80 T81 K82M74-Q78 PolarHBondContact O-N 3.38Å; K75-Q78 PolarHBondContact O-N 3.5Å; Q78-N80 VanDerWaalsContact C-N 3.33Å; Q78-T81 PolarHBondContact O-N 3.23Å; Q78-K82 WeakPolarHBondContact O-CB 3.45Å; Q78-K82 PolarHBondContact O-N 2.88Å
79E85.1Confident78.4Confident115 Ų115113.6 Ų113.654%0.53757%0.567SS.*Hα-helixtrans-64.5-39.9176.7-173.8167.2-164.800111.5K75 L77 K82 N83K75-E79 PolarHBondContact O-N 2.78Å; L77-E79 PolarHBondContact O-N 3.36Å; E79-K82 PolarHBondContact O-N 3.42Å; E79-N83 WeakPolarHBondContact O-CB 3.34Å; E79-N83 PolarHBondContact O-N 3.29Å
80N85.9Confident79.3Confident85 Ų85114.5 Ų114.546%0.45556%0.557SS.*Hα-helixtrans-62.6-46.2174.8-172.8-88.4000111.8R76 L77 Q78 K82 N83 Q84R76-N80 WeakPolarHBondContact O-CB 3.48Å; R76-N80 PolarHBondContact O-N 3.4Å; L77-N80 WeakPolarHBondContact O-CB 3.13Å; L77-N80 PolarHBondContact O-N 3.48Å; Q78-N80 VanDerWaalsContact C-N 3.33Å; N80-K82 PolarHBondContact O-N 2.99Å; N80-N83 PolarHBondContact O-N 3.37Å; N80-Q84 WeakPolarHBondContact O-CG 3.47Å; N80-Q84 PolarHBondContact O-N 3.25Å; N80-Q84 PolarHBondContact OD1-NE2 3.23Å
81T85.8Confident79.9Confident96 Ų96113.8 Ų113.859%0.58955%0.549SS*.Hα-helixtrans-61.4-41.9174.7-56.90000112.2L77 Q78 N83 Q84 S85L77-T81 PolarHBondContact O-N 2.9Å; L77-T81 PolarHBondContact O-OG1 2.91Å; L77-T81 VanDerWaalsContact O-OG1 3.07Å; Q78-T81 PolarHBondContact O-N 3.23Å; T81-N83 VanDerWaalsContact C-N 3.32Å; T81-N83 PolarHBondContact O-N 2.87Å; T81-Q84 PolarHBondContact O-N 3.2Å; T81-S85 PolarHBondContact O-N 3.16Å; T81-S85 VanDerWaalsContact O-N 3.15Å
82K83.7Confident79.6Confident104 Ų104114 Ų11445%0.45255%0.546SS..Hα-helixtrans-60.6-42.5177.7-176.1-177.9176.8-1750111.6Q78 E79 N80 S85Q78-K82 WeakPolarHBondContact O-CB 3.45Å; Q78-K82 PolarHBondContact O-N 2.88Å; E79-K82 PolarHBondContact O-N 3.42Å; N80-K82 PolarHBondContact O-N 2.99Å; K82-S85 PolarHBondContact O-N 2.86Å; K82-S85 PolarHBondContact O-OG 2.81Å
83N79.3Confident79.3Confident91 Ų91114.6 Ų114.649%0.48754%0.536SS..Hα-helixtrans-73.9-28179.6-67.9-7.8000113E79 N80 T81E79-N83 WeakPolarHBondContact O-CB 3.34Å; E79-N83 PolarHBondContact O-N 3.29Å; N80-N83 PolarHBondContact O-N 3.37Å; T81-N83 VanDerWaalsContact C-N 3.32Å; T81-N83 PolarHBondContact O-N 2.87Å
84Q72.7Confident79.3Confident141 Ų141113.3 Ų113.366%0.65953%0.53SS*.Hα-helixtrans-76.2-23.3175.1-73.9-168.245.700113.3N80 T81N80-Q84 WeakPolarHBondContact O-CG 3.47Å; N80-Q84 PolarHBondContact O-N 3.25Å; N80-Q84 PolarHBondContact OD1-NE2 3.23Å; T81-Q84 PolarHBondContact O-N 3.2Å
85S77.6Confident79Confident39 Ų39115 Ų11527%0.27353%0.53SS..SBendtrans-71.2136.9-179.174.40000112.6T81 K82 I87T81-S85 PolarHBondContact O-N 3.16Å; T81-S85 VanDerWaalsContact O-N 3.15Å; K82-S85 PolarHBondContact O-N 2.86Å; K82-S85 PolarHBondContact O-OG 2.81Å; S85-I87 PolarHBondContact O-N 2.99Å; S85-I87 VanDerWaalsContact O-N 3.13Å
86L75.8Confident78.2Confident143 Ų143113.5 Ų113.575%0.74953%0.527SS*.Hα-helixtrans-65-12176.9-72.3171.5000113.9R88 Y89 H90L86-R88 PolarHBondContact O-N 3.13Å; L86-Y89 PolarHBondContact O-N 2.89Å; L86-H90 PolarHBondContact O-N 3.46Å
87I75.4Confident77.3Confident129 Ų129112.7 Ų112.766%0.66252%0.523SS*.Hα-helixtrans-62.9-43.3-177.1-60.7170.9000110.8S85 Y89 H90 E91S85-I87 PolarHBondContact O-N 2.99Å; S85-I87 VanDerWaalsContact O-N 3.13Å; I87-Y89 VanDerWaalsContact C-N 3.33Å; I87-Y89 PolarHBondContact O-N 3.14Å; I87-H90 PolarHBondContact O-N 3.46Å; I87-E91 WeakPolarHBondContact O-CB 3.46Å; I87-E91 PolarHBondContact O-N 3.23Å
88R73.7Confident76.4Confident112 Ų112111.8 Ų111.842%0.42354%0.538SS..Hα-helixtrans-65.3-38.2177.1-74.2-67.7-179.9-1741.6112.1L86 H90 E91 E92L86-R88 PolarHBondContact O-N 3.13Å; R88-H90 VanDerWaalsContact C-N 3.34Å; R88-E91 IonicContact CZ-OE2 2.86Å; R88-E91 IonicContact NH1-OE1 2.83Å; R88-E91 IonicContact NH1-OE2 3Å; R88-E91 PolarHBondContact NH1-OE2 3.28Å; R88-E92 VanDerWaalsContact O-CB 3.29Å; R88-E92 WeakPolarHBondContact O-CB 3.33Å; R88-E92 PolarHBondContact O-N 3.31Å
89Y73.2Confident75.5Confident155 Ų155112 Ų11261%0.60854%0.537SS*.Hα-helixtrans-67.5-35.6174.9-67.5-82.4000112L86 I87 Y93L86-Y89 PolarHBondContact O-N 2.89Å; I87-Y89 VanDerWaalsContact C-N 3.33Å; I87-Y89 PolarHBondContact O-N 3.14Å; Y89-Y93 WeakPolarHBondContact O-CB 3.12Å; Y89-Y93 PolarHBondContact O-N 3.44Å
90H79.4Confident74.1Confident106 Ų106116 Ų11649%0.49155%0.552SS.*Hα-helixtrans-70.5-46.2176.4-168.664.7000111.9L86 I87 R88 E92 Y93 E94L86-H90 PolarHBondContact O-N 3.46Å; I87-H90 PolarHBondContact O-N 3.46Å; R88-H90 VanDerWaalsContact C-N 3.34Å; H90-E92 VanDerWaalsContact C-N 3.33Å; H90-E92 PolarHBondContact O-N 2.99Å; H90-Y93 CarbonylContact O-C 3.59Å; H90-Y93 WeakPolarHBondContact O-CB 3.48Å; H90-Y93 PolarHBondContact O-N 3.15Å; H90-Y93 VanDerWaalsContact O-N 3.16Å; H90-E94 IonicContact CD2-OE2 3.36Å; H90-E94 IonicContact NE2-OE1 3.38Å; H90-E94 PolarHBondContact NE2-OE1 3.46Å; H90-E94 IonicContact NE2-OE2 3.91Å; H90-E94 WeakPolarHBondContact O-CB 3.49Å; H90-E94 WeakPolarHBondContact O-CG 3.33Å; H90-E94 PolarHBondContact O-N 3.22Å
91E79.1Confident72.8Confident98 Ų98119 Ų11946%0.45857%0.567SS.*Hα-helixtrans-57.9-45.6174.7-178.2-175.3-165.200111.1I87 R88 E94 R95I87-E91 WeakPolarHBondContact O-CB 3.46Å; I87-E91 PolarHBondContact O-N 3.23Å; R88-E91 IonicContact CZ-OE2 2.86Å; R88-E91 IonicContact NH1-OE1 2.83Å; R88-E91 IonicContact NH1-OE2 3Å; R88-E91 PolarHBondContact NH1-OE2 3.28Å; E91-E94 PolarHBondContact O-N 2.99Å; E91-R95 VanDerWaalsContact O-CB 3.24Å; E91-R95 WeakPolarHBondContact O-CB 3.46Å; E91-R95 PolarHBondContact O-N 3.35Å
92E72Confident71.4Confident62 Ų62123.4 Ų123.429%0.2958%0.581SS.*Hα-helixtrans-66.2-38.5176.7-172.856.5-142.200112.1R88 H90 R95 M96R88-E92 VanDerWaalsContact O-CB 3.29Å; R88-E92 WeakPolarHBondContact O-CB 3.33Å; R88-E92 PolarHBondContact O-N 3.31Å; H90-E92 VanDerWaalsContact C-N 3.33Å; H90-E92 PolarHBondContact O-N 2.99Å; E92-R95 PolarHBondContact O-N 3.39Å; E92-R95 IonicContact OE1-CZ 3.68Å; E92-R95 IonicContact OE1-NE 2.64Å; E92-R95 PolarHBondContact OE1-NE 2.87Å; E92-R95 IonicContact OE1-NH2 3.13Å; E92-R95 PolarHBondContact OE1-NH2 3.25Å; E92-R95 IonicContact OE2-CZ 3.54Å; E92-R95 IonicContact OE2-NE 3.32Å; E92-R95 PolarHBondContact OE2-NE 3.47Å; E92-R95 IonicContact OE2-NH2 3.5Å; E92-R95 PolarHBondContact OE2-NH2 3.05Å; E92-M96 HydrophobicContact CG-CE 3.68Å; E92-M96 WeakPolarHBondContact O-CB 3.42Å; E92-M96 WeakPolarHBondContact O-CG 3.28Å; E92-M96 PolarHBondContact O-N 2.68Å
93Y71.8Confident70.2Confident121 Ų121124 Ų12448%0.47559%0.593SS.*Hα-helixtrans-64.3-43.9174.4176.3-94.9000112.1Y89 H90 R95 M96 R97Y89-Y93 WeakPolarHBondContact O-CB 3.12Å; Y89-Y93 PolarHBondContact O-N 3.44Å; H90-Y93 CarbonylContact O-C 3.59Å; H90-Y93 WeakPolarHBondContact O-CB 3.48Å; H90-Y93 PolarHBondContact O-N 3.15Å; H90-Y93 VanDerWaalsContact O-N 3.16Å; Y93-R95 VanDerWaalsContact C-N 3.34Å; Y93-M96 PolarHBondContact O-N 3.15Å; Y93-R97 HydrophobicContact CD1-CG 4.41Å; Y93-R97 HydrophobicContact CE1-CG 3.89Å; Y93-R97 VanDerWaalsContact CE1-NE 3.34Å; Y93-R97 VanDerWaalsContact O-CB 3.31Å; Y93-R97 WeakPolarHBondContact O-CB 3.41Å; Y93-R97 PolarHBondContact O-N 2.86Å; Y93-R97 PolarHBondContact OH-NE 3.18Å; Y93-R97 PolarHBondContact OH-NH2 3.17Å
94E76.9Confident69.2Low116 Ų116123.9 Ų123.954%0.54261%0.605SS.*Hα-helixtrans-65.4-37.9175.3-71.3-172.212400111.3H90 E91 R97H90-E94 IonicContact CD2-OE2 3.36Å; H90-E94 IonicContact NE2-OE1 3.38Å; H90-E94 PolarHBondContact NE2-OE1 3.46Å; H90-E94 IonicContact NE2-OE2 3.91Å; H90-E94 WeakPolarHBondContact O-CB 3.49Å; H90-E94 WeakPolarHBondContact O-CG 3.33Å; H90-E94 PolarHBondContact O-N 3.22Å; E91-E94 PolarHBondContact O-N 2.99Å; E94-R97 PolarHBondContact O-N 2.9Å
95R75.8Confident68.7Low139 Ų139121.4 Ų121.453%0.52560%0.596SS.*Hα-helixtrans-68.5-34.4175.7-171.6176.174.8112.32.2113.2E91 E92 Y93E91-R95 VanDerWaalsContact O-CB 3.24Å; E91-R95 WeakPolarHBondContact O-CB 3.46Å; E91-R95 PolarHBondContact O-N 3.35Å; E92-R95 PolarHBondContact O-N 3.39Å; E92-R95 IonicContact OE1-CZ 3.68Å; E92-R95 IonicContact OE1-NE 2.64Å; E92-R95 PolarHBondContact OE1-NE 2.87Å; E92-R95 IonicContact OE1-NH2 3.13Å; E92-R95 PolarHBondContact OE1-NH2 3.25Å; E92-R95 IonicContact OE2-CZ 3.54Å; E92-R95 IonicContact OE2-NE 3.32Å; E92-R95 PolarHBondContact OE2-NE 3.47Å; E92-R95 IonicContact OE2-NH2 3.5Å; E92-R95 PolarHBondContact OE2-NH2 3.05Å; Y93-R95 VanDerWaalsContact C-N 3.34Å
96M66.2Low68.5Low108 Ų108124.7 Ų124.753%0.53261%0.611SS.*Hα-helixtrans-85.3-23.1175.7-75-166.6-68.700112.8E92 Y93 G98 K99E92-M96 HydrophobicContact CG-CE 3.68Å; E92-M96 WeakPolarHBondContact O-CB 3.42Å; E92-M96 WeakPolarHBondContact O-CG 3.28Å; E92-M96 PolarHBondContact O-N 2.68Å; Y93-M96 PolarHBondContact O-N 3.15Å; M96-G98 PolarHBondContact O-N 3.24Å; M96-K99 PolarHBondContact O-N 3.34Å
97R67.3Low68.5Low180 Ų180122.2 Ų122.268%0.67960%0.603SS**THydrogen-bonded Turntrans-63.199.1169.4-106.4-165.2172-161.5-1.2108.9Y93 E94Y93-R97 HydrophobicContact CD1-CG 4.41Å; Y93-R97 HydrophobicContact CE1-CG 3.89Å; Y93-R97 VanDerWaalsContact CE1-NE 3.34Å; Y93-R97 VanDerWaalsContact O-CB 3.31Å; Y93-R97 WeakPolarHBondContact O-CB 3.41Å; Y93-R97 PolarHBondContact O-N 2.86Å; Y93-R97 PolarHBondContact OH-NE 3.18Å; Y93-R97 PolarHBondContact OH-NH2 3.17Å; E94-R97 PolarHBondContact O-N 2.9Å
98G63.5Low68.5Low79 Ų79121.5 Ų121.581%0.81460%0.597SS**THydrogen-bonded Turntrans113.9-14.4179.800000114M96 K100M96-G98 PolarHBondContact O-N 3.24Å; G98-K100 PolarHBondContact O-N 3.22Å
99K65.6Low68.8Low133 Ų133120.3 Ų120.358%0.57860%0.598SS**SBendtrans-82.4100.3163.7-72.9-177.2-177.9-177.70108.1M96 I101M96-K99 PolarHBondContact O-N 3.34Å; K99-I101 PolarHBondContact O-N 3.19Å; K99-I101 VanDerWaalsContact O-N 3.09Å
100K54.9Low69Low198 Ų198117 Ų11786%0.86159%0.588SS**  trans-52117.8170.3-168.8167.7-176.1-179.40107.4G98 E102G98-K100 PolarHBondContact O-N 3.22Å; K100-E102 PolarHBondContact O-N 3.49Å; K100-E102 VanDerWaalsContact O-N 3.16Å
101I59.2Low69.2Low149 Ų149119 Ų11976%0.76459%0.591SS**  trans-44.5122.9169.8-19.4173.7000106.4K99 V103K99-I101 PolarHBondContact O-N 3.19Å; K99-I101 VanDerWaalsContact O-N 3.09Å; I101-V103 PolarHBondContact O-N 3.31Å
102E57.1Low69.3Low189 Ų189120.2 Ų120.288%0.88360%0.597SS**  trans-62.686.5166.7-92.8-178.9151.100106.5K100 A104K100-E102 PolarHBondContact O-N 3.49Å; K100-E102 VanDerWaalsContact O-N 3.16Å; E102-A104 VanDerWaalsContact C-N 3.34Å; E102-A104 PolarHBondContact O-N 3.03Å; E102-A104 VanDerWaalsContact O-N 3.11Å
103V56.7Low69.7Low115 Ų115121.4 Ų121.470%0.69760%0.604SS**  trans-59.9111151.5177.80000103I101 D105I101-V103 PolarHBondContact O-N 3.31Å; V103-D105 PolarHBondContact O-N 3.26Å
104A58.2Low70.3Confident90 Ų90121.4 Ų121.474%0.74461%0.607SS**  trans-47111176.100000107.8E102 D106E102-A104 VanDerWaalsContact C-N 3.34Å; E102-A104 PolarHBondContact O-N 3.03Å; E102-A104 VanDerWaalsContact O-N 3.11Å; A104-D106 PolarHBondContact O-N 2.98Å
105D63.3Low70.5Confident89 Ų89120 Ų12048%0.47660%0.603SS.*  trans-59.3114.2179.4-70.3-42.5000107V103 Q110V103-D105 PolarHBondContact O-N 3.26Å; D105-Q110 HydrophobicContact CB-CG 3.66Å; D105-Q110 PolarHBondContact O-NE2 3.05Å
106D72.5Confident70.9Confident107 Ų107117.6 Ų117.657%0.57260%0.604SS**  trans-45.2136.2173.5-125-26.5000108.3A104 E108 I109 Q110A104-D106 PolarHBondContact O-N 2.98Å; D106-E108 CarbonylContact O-C 3.51Å; D106-E108 PolarHBondContact O-N 3.21Å; D106-I109 HydrophobicContact CB-CG1 4.3Å; D106-I109 WeakPolarHBondContact O-CA 3.48Å; D106-I109 PolarHBondContact O-N 2.98Å; D106-Q110 PolarHBondContact O-N 3.38Å; D106-Q110 VanDerWaalsContact O-N 3.13Å
107P77.4Confident71.6Confident91 Ų91117.6 Ų117.659%0.59160%0.603SS**Hα-helixtrans-56-22.4-175.720.8-33.5000113.2R111P107-R111 PolarHBondContact O-N 2.79Å; P107-R111 VanDerWaalsContact O-N 3.08Å
108E74.7Confident72Confident114 Ų114115 Ų11553%0.53360%0.601SS.*Hα-helixtrans-67-46.6169.8-96.4177.9168.900113.8D106 Q110 R111 H112D106-E108 CarbonylContact O-C 3.51Å; D106-E108 PolarHBondContact O-N 3.21Å; E108-Q110 VanDerWaalsContact C-N 3.27Å; E108-Q110 PolarHBondContact O-N 2.89Å; E108-R111 PolarHBondContact O-N 3.11Å; E108-R111 IonicContact OE1-NH2 3.46Å; E108-R111 PolarHBondContact OE1-NH2 2.93Å; E108-H112 PolarHBondContact O-CD2 3.38Å; E108-H112 PolarHBondContact O-N 3.11Å
109I79.7Confident72.2Confident88 Ų88118.3 Ų118.345%0.45160%0.595SS.*Hα-helixtrans-62.7-40.1176.7-62.8-170.5000109.4D106 R111 H112 I113D106-I109 HydrophobicContact CB-CG1 4.3Å; D106-I109 WeakPolarHBondContact O-CA 3.48Å; D106-I109 PolarHBondContact O-N 2.98Å; I109-R111 PolarHBondContact O-N 3.35Å; I109-H112 PolarHBondContact O-N 3.09Å; I109-I113 HydrophobicContact CG2-CD1 3.65Å; I109-I113 HydrophobicContact CG2-CG1 4.17Å; I109-I113 WeakPolarHBondContact O-CB 3.36Å; I109-I113 VanDerWaalsContact O-CG1 3.24Å; I109-I113 WeakPolarHBondContact O-CG1 3.31Å; I109-I113 PolarHBondContact O-N 3.36Å
110Q78.4Confident72.3Confident86 Ų86114 Ų11440%0.40258%0.582SS.*Hα-helixtrans-62-41.2174.6-67.3-1721.600113.2D105 D106 E108 I113 K114D105-Q110 HydrophobicContact CB-CG 3.66Å; D105-Q110 PolarHBondContact O-NE2 3.05Å; D106-Q110 PolarHBondContact O-N 3.38Å; D106-Q110 VanDerWaalsContact O-N 3.13Å; E108-Q110 VanDerWaalsContact C-N 3.27Å; E108-Q110 PolarHBondContact O-N 2.89Å; Q110-I113 PolarHBondContact O-N 3.07Å; Q110-K114 WeakPolarHBondContact O-CB 3.2Å; Q110-K114 WeakPolarHBondContact O-CG 3.24Å; Q110-K114 PolarHBondContact O-N 3.02Å
111R82.2Confident72.7Confident147 Ų147109.9 Ų109.956%0.55557%0.569SS**Hα-helixtrans-62.4-44174-83.3-165.3-52.3-130.81.1111.6P107 E108 I109 K114 N115P107-R111 PolarHBondContact O-N 2.79Å; P107-R111 VanDerWaalsContact O-N 3.08Å; E108-R111 PolarHBondContact O-N 3.11Å; E108-R111 IonicContact OE1-NH2 3.46Å; E108-R111 PolarHBondContact OE1-NH2 2.93Å; I109-R111 PolarHBondContact O-N 3.35Å; R111-K114 PolarHBondContact O-N 3.13Å; R111-N115 WeakPolarHBondContact O-CB 3.36Å; R111-N115 PolarHBondContact O-N 2.92Å
112H81.4Confident73Confident123 Ų123105.8 Ų105.857%0.56955%0.551SS**Hα-helixtrans-65-41.1178.3-80.5-71.1000112.2E108 I109 N115 T116E108-H112 PolarHBondContact O-CD2 3.38Å; E108-H112 PolarHBondContact O-N 3.11Å; I109-H112 PolarHBondContact O-N 3.09Å; H112-N115 PolarHBondContact O-N 2.81Å; H112-T116 WeakPolarHBondContact O-CB 3.5Å; H112-T116 PolarHBondContact O-N 2.92Å; H112-T116 PolarHBondContact O-OG1 3.28Å
113I81.9Confident73.3Confident87 Ų87101.1 Ų101.145%0.44653%0.531SS..Hα-helixtrans-62.2-48.6174.9-68.8168.4000110.2I109 Q110 N115 T116 Q117I109-I113 HydrophobicContact CG2-CD1 3.65Å; I109-I113 HydrophobicContact CG2-CG1 4.17Å; I109-I113 WeakPolarHBondContact O-CB 3.36Å; I109-I113 VanDerWaalsContact O-CG1 3.24Å; I109-I113 WeakPolarHBondContact O-CG1 3.31Å; I109-I113 PolarHBondContact O-N 3.36Å; Q110-I113 PolarHBondContact O-N 3.07Å; I113-N115 PolarHBondContact O-N 3.1Å; I113-T116 PolarHBondContact O-N 3.31Å; I113-Q117 VanDerWaalsContact O-CB 3.31Å; I113-Q117 WeakPolarHBondContact O-CB 3.4Å; I113-Q117 PolarHBondContact O-N 3.4Å
114K82.6Confident73.4Confident121 Ų121105.3 Ų105.353%0.52654%0.536SS..Hα-helixtrans-62.1-44178.3-74.9176.1-178.7173.70112.2Q110 R111 T116 Q117 I118Q110-K114 WeakPolarHBondContact O-CB 3.2Å; Q110-K114 WeakPolarHBondContact O-CG 3.24Å; Q110-K114 PolarHBondContact O-N 3.02Å; R111-K114 PolarHBondContact O-N 3.13Å; K114-T116 PolarHBondContact O-N 2.87Å; K114-Q117 PolarHBondContact O-N 3.03Å; K114-I118 WeakPolarHBondContact O-CB 3.44Å; K114-I118 VanDerWaalsContact O-CG1 3.24Å; K114-I118 WeakPolarHBondContact O-CG1 3.39Å; K114-I118 PolarHBondContact O-N 3.32Å
115N83Confident73.6Confident86 Ų86106.3 Ų106.346%0.4653%0.525SS..Hα-helixtrans-64.3-40.7177.3-78.5-3.5000111.6R111 H112 I113 I118 Q119R111-N115 WeakPolarHBondContact O-CB 3.36Å; R111-N115 PolarHBondContact O-N 2.92Å; H112-N115 PolarHBondContact O-N 2.81Å; I113-N115 PolarHBondContact O-N 3.1Å; N115-I118 PolarHBondContact O-N 2.87Å; N115-Q119 VanDerWaalsContact O-CB 3.27Å; N115-Q119 WeakPolarHBondContact O-CB 3.37Å; N115-Q119 WeakPolarHBondContact O-CG 3.23Å; N115-Q119 PolarHBondContact O-N 2.78Å
116T83.2Confident73.8Confident90 Ų90103.2 Ų103.255%0.55251%0.514SS*.Hα-helixtrans-65-40.7175.3-54.20000111.2H112 I113 K114 Q119 S120H112-T116 WeakPolarHBondContact O-CB 3.5Å; H112-T116 PolarHBondContact O-N 2.92Å; H112-T116 PolarHBondContact O-OG1 3.28Å; I113-T116 PolarHBondContact O-N 3.31Å; K114-T116 PolarHBondContact O-N 2.87Å; T116-Q119 PolarHBondContact O-N 3.21Å; T116-S120 PolarHBondContact O-N 3.43Å
117Q81.4Confident73.5Confident107 Ų107103.1 Ų103.150%0.551%0.51SS..Hα-helixtrans-64.3-42.7177.4-176.5172.723.300111.9I113 K114 S120 I123I113-Q117 VanDerWaalsContact O-CB 3.31Å; I113-Q117 WeakPolarHBondContact O-CB 3.4Å; I113-Q117 PolarHBondContact O-N 3.4Å; K114-Q117 PolarHBondContact O-N 3.03Å; Q117-S120 PolarHBondContact O-N 3.25Å; Q117-S120 PolarHBondContact O-OG 3.39Å; Q117-I123 HydrophobicContact CG-CD1 3.68Å
118I74.9Confident73Confident125 Ų125103 Ų10364%0.64150%0.504SS*.Hα-helixtrans-69.9-35.7176.5-66.4165.7000111.3K114 N115 S120K114-I118 WeakPolarHBondContact O-CB 3.44Å; K114-I118 VanDerWaalsContact O-CG1 3.24Å; K114-I118 WeakPolarHBondContact O-CG1 3.39Å; K114-I118 PolarHBondContact O-N 3.32Å; N115-I118 PolarHBondContact O-N 2.87Å; I118-S120 VanDerWaalsContact C-N 3.29Å; I118-S120 PolarHBondContact O-N 2.83Å
119Q67.4Low72.9Confident150 Ų150102.5 Ų102.570%0.70151%0.505SS*.Hα-helixtrans-71.4-23.5176.5-75.7174.227.800112.9N115 T116 N121N115-Q119 VanDerWaalsContact O-CB 3.27Å; N115-Q119 WeakPolarHBondContact O-CB 3.37Å; N115-Q119 WeakPolarHBondContact O-CG 3.23Å; N115-Q119 PolarHBondContact O-N 2.78Å; T116-Q119 PolarHBondContact O-N 3.21Å; Q119-N121 PolarHBondContact O-N 2.74Å
120S68.5Low72.7Confident43 Ų43105 Ų10530%0.30151%0.512SS..SBendtrans-72.6120.8176.575.70000110.9T116 Q117 I118 V122T116-S120 PolarHBondContact O-N 3.43Å; Q117-S120 PolarHBondContact O-N 3.25Å; Q117-S120 PolarHBondContact O-OG 3.39Å; I118-S120 VanDerWaalsContact C-N 3.29Å; I118-S120 PolarHBondContact O-N 2.83Å; S120-V122 PolarHBondContact O-N 3.29Å
121N62.5Low72.6Confident110 Ų110107 Ų10759%0.58852%0.52SS*.Hα-helixtrans-56.9-8.2175-83.8-3.2000114.2Q119 I123 Y124 H125Q119-N121 PolarHBondContact O-N 2.74Å; N121-I123 PolarHBondContact O-N 2.84Å; N121-Y124 PolarHBondContact O-N 2.95Å; N121-H125 PolarHBondContact O-CD2 2.8Å; N121-H125 VanDerWaalsContact O-CD2 3.31Å; N121-H125 PolarHBondContact O-N 3.13Å
122V65.5Low72.4Confident63 Ų63104.1 Ų104.138%0.38251%0.513SS..Hα-helixtrans-65-35-176.9-175.80000112.5S120 L128S120-V122 PolarHBondContact O-N 3.29Å; V122-L128 HydrophobicContact CG1-CD1 4.33Å; V122-L128 HydrophobicContact CG1-CG 4.03Å
123I64.5Low72.3Confident91 Ų91101.6 Ų101.647%0.46751%0.506SS..Hα-helixtrans-75.9-41.3172.9-60.3-176.4000110.1Q117 N121 H125 L128Q117-I123 HydrophobicContact CG-CD1 3.68Å; N121-I123 PolarHBondContact O-N 2.84Å; I123-H125 PolarHBondContact O-N 3.44Å; I123-L128 HydrophobicContact CG1-CD1 4.34Å
124Y57.4Low71.9Confident204 Ų204103.8 Ų103.880%0.852%0.516SS*.Hα-helixtrans-71.7-29-172.4-125.5-86.4000114N121N121-Y124 PolarHBondContact O-N 2.95Å
125H62.5Low71.6Confident111 Ų111103.5 Ų103.551%0.51452%0.516SS..THydrogen-bonded Turntrans-94.56.7-178.2-75.6-84000114.9N121 I123 E127N121-H125 PolarHBondContact O-CD2 2.8Å; N121-H125 VanDerWaalsContact O-CD2 3.31Å; N121-H125 PolarHBondContact O-N 3.13Å; I123-H125 PolarHBondContact O-N 3.44Å; H125-E127 HydrophobicContact CB-CG 4.08Å; H125-E127 PolarHBondContact O-N 2.82Å; H125-E127 VanDerWaalsContact O-N 3.13Å
126G68.4Low71.3Confident23 Ų23107.8 Ų107.824%0.23753%0.526CS..THydrogen-bonded Turntrans60.921.1-179.500000113.1L128 D129 K130G126-L128 VanDerWaalsContact C-N 3.26Å; G126-L128 PolarHBondContact O-N 2.85Å; G126-D129 PolarHBondContact O-N 3.12Å; G126-K130 WeakPolarHBondContact O-CG 3.06Å; G126-K130 PolarHBondContact O-N 3.29Å
127E66.4Low71.1Confident106 Ų106109.7 Ų109.750%0.49553%0.532SS..Hα-helixtrans-66.8-30.9-179.4-73.2-177.716700111.5H125 K130 K131H125-E127 HydrophobicContact CB-CG 4.08Å; H125-E127 PolarHBondContact O-N 2.82Å; H125-E127 VanDerWaalsContact O-N 3.13Å; E127-K130 PolarHBondContact O-N 2.92Å; E127-K131 WeakPolarHBondContact O-CB 3.42Å; E127-K131 PolarHBondContact O-N 3.16Å
128L67Low70.8Confident87 Ų87112.8 Ų112.846%0.45554%0.539SS..Hα-helixtrans-60.4-44.4171.6-84.8165000112V122 I123 G126 K131 Q132V122-L128 HydrophobicContact CG1-CD1 4.33Å; V122-L128 HydrophobicContact CG1-CG 4.03Å; I123-L128 HydrophobicContact CG1-CD1 4.34Å; G126-L128 VanDerWaalsContact C-N 3.26Å; G126-L128 PolarHBondContact O-N 2.85Å; L128-K131 PolarHBondContact O-N 2.69Å; L128-Q132 WeakPolarHBondContact O-CB 3.48Å; L128-Q132 WeakPolarHBondContact O-CG 3.29Å; L128-Q132 PolarHBondContact O-N 2.69Å
129D73.1Confident70.8Confident105 Ų105111.6 Ų111.656%0.56154%0.539SS*.Hα-helixtrans-68.8-42.5178.7-66.9-29.8000110.9G126 K131 Q132 T133G126-D129 PolarHBondContact O-N 3.12Å; D129-K131 VanDerWaalsContact C-N 3.33Å; D129-K131 PolarHBondContact O-N 3.15Å; D129-Q132 PolarHBondContact O-N 3.46Å; D129-T133 WeakPolarHBondContact O-CB 3.33Å; D129-T133 PolarHBondContact O-N 3.28Å; D129-T133 PolarHBondContact O-OG1 2.96Å
130K75.8Confident70.8Confident140 Ų140109.8 Ų109.861%0.60954%0.54SS*.Hα-helixtrans-59.9-43.5174.1-70.5172-177.4165.40111.6G126 E127 T133 M134G126-K130 WeakPolarHBondContact O-CG 3.06Å; G126-K130 PolarHBondContact O-N 3.29Å; E127-K130 PolarHBondContact O-N 2.92Å; K130-T133 PolarHBondContact O-N 3.27Å; K130-M134 PolarHBondContact O-N 2.73Å
131K75.9Confident70.4Confident128 Ų128116.1 Ų116.156%0.55757%0.57SS**Hα-helixtrans-66.6-44.3178.5-171.9177.1177.6-177.60111.8E127 L128 D129 T133 M134 E135E127-K131 WeakPolarHBondContact O-CB 3.42Å; E127-K131 PolarHBondContact O-N 3.16Å; L128-K131 PolarHBondContact O-N 2.69Å; D129-K131 VanDerWaalsContact C-N 3.33Å; D129-K131 PolarHBondContact O-N 3.15Å; K131-T133 VanDerWaalsContact C-N 3.28Å; K131-T133 PolarHBondContact O-N 2.77Å; K131-M134 PolarHBondContact O-N 2.86Å; K131-E135 PolarHBondContact O-N 2.81Å
132Q77.1Confident70.2Confident86 Ų86118.8 Ų118.840%0.40258%0.579SS.*Hα-helixtrans-60.9-38.7173.1-81.1-169.27.800111.9L128 D129 E135 R136L128-Q132 WeakPolarHBondContact O-CB 3.48Å; L128-Q132 WeakPolarHBondContact O-CG 3.29Å; L128-Q132 PolarHBondContact O-N 2.69Å; D129-Q132 PolarHBondContact O-N 3.46Å; Q132-E135 PolarHBondContact O-N 3Å; Q132-R136 WeakPolarHBondContact O-CG 3.48Å; Q132-R136 PolarHBondContact O-N 2.83Å
133T79.7Confident69.3Low71 Ų71124.9 Ų124.944%0.43660%0.603SS.*Hα-helixtrans-66-41.1178.5-470000110.8D129 K130 K131 R136 I137D129-T133 WeakPolarHBondContact O-CB 3.33Å; D129-T133 PolarHBondContact O-N 3.28Å; D129-T133 PolarHBondContact O-OG1 2.96Å; K130-T133 PolarHBondContact O-N 3.27Å; K131-T133 VanDerWaalsContact C-N 3.28Å; K131-T133 PolarHBondContact O-N 2.77Å; T133-R136 PolarHBondContact O-N 3.26Å; T133-I137 HydrophobicContact CG2-CD1 4.22Å; T133-I137 WeakPolarHBondContact O-CG1 3.48Å; T133-I137 PolarHBondContact O-N 3.39Å
134M72.6Confident68.2Low133 Ų133127.1 Ų127.166%0.65562%0.621SS**Hα-helixtrans-65.9-38.9173.6-73.1-146-45.900113.4K130 K131 R136 I137 R138K130-M134 PolarHBondContact O-N 2.73Å; K131-M134 PolarHBondContact O-N 2.86Å; M134-R136 VanDerWaalsContact C-N 3.33Å; M134-I137 PolarHBondContact O-N 2.98Å; M134-R138 PolarHBondContact O-N 2.89Å
135E76.1Confident67.8Low114 Ų114122.3 Ų122.353%0.53362%0.624SS.*Hα-helixtrans-67.6-32.8177.3-91.9176171.500112.6K131 Q132K131-E135 PolarHBondContact O-N 2.81Å; Q132-E135 PolarHBondContact O-N 3Å
136R78.2Confident66.8Low176 Ų176123.2 Ų123.266%0.66464%0.637SS**Hα-helixtrans-69.9-32.6172.8-72-176.7-166.8103.95.5113.2Q132 T133 M134Q132-R136 WeakPolarHBondContact O-CG 3.48Å; Q132-R136 PolarHBondContact O-N 2.83Å; T133-R136 PolarHBondContact O-N 3.26Å; M134-R136 VanDerWaalsContact C-N 3.33Å
137I77.6Confident65.5Low130 Ų130126.4 Ų126.467%0.66766%0.661SS**Hα-helixtrans-81.6-21.3178.8-65.3168.2000111.2T133 M134 P139T133-I137 HydrophobicContact CG2-CD1 4.22Å; T133-I137 WeakPolarHBondContact O-CG1 3.48Å; T133-I137 PolarHBondContact O-N 3.39Å; M134-I137 PolarHBondContact O-N 2.98Å; I137-P139 WeakPolarHBondContact O-CD 3.32Å; I137-P139 VanDerWaalsContact O-N 3.15Å
138R75.7Confident64.3Low173 Ų173128.4 Ų128.465%0.65367%0.674SS**SBendtrans-62.8115.1177.5-179.6178.4-75.3177.8-4109.6M134M134-R138 PolarHBondContact O-N 2.89Å
139P74.4Confident63Low100 Ų100130.3 Ų130.365%0.64970%0.695SS**  trans-64.7142.3174.926.1-32.2000110I137 L141I137-P139 WeakPolarHBondContact O-CD 3.32Å; I137-P139 VanDerWaalsContact O-N 3.15Å; P139-L141 PolarHBondContact O-N 3.1Å
140P68.5Low61.5Low111 Ų111129.8 Ų129.872%0.72170%0.699SS**  trans-61.2130.7174-1528.1000109.7E142P140-E142 VanDerWaalsContact C-N 3.26Å; P140-E142 PolarHBondContact O-N 3.33Å; P140-E142 VanDerWaalsContact O-N 3.08Å
141L59.7Low59.9Low176 Ų176128.1 Ų128.192%0.92171%0.711SS**  trans-81.376.7170.2-72.7166.7000108.6P139P139-L141 PolarHBondContact O-N 3.1Å
142E59Low58.1Low166 Ų166126 Ų12678%0.77673%0.726SS**  trans-132.8139.4166-61.2-174.6-17000106.6P140P140-E142 VanDerWaalsContact C-N 3.26Å; P140-E142 PolarHBondContact O-N 3.33Å; P140-E142 VanDerWaalsContact O-N 3.08Å
143E46.7Very low56.1Low191 Ų191125.9 Ų125.989%0.89375%0.748SS**SBendtrans86.356.7-176.5-55.3-173.3131.900119.1
144T41.2Very low54.3Low139 Ų139130.5 Ų130.585%0.85377%0.769SS**  trans-150.166.5141.458.80000110.3
145A47.5Very low52.9Low103 Ų103132.9 Ų132.985%0.85178%0.783SS**SBendtrans-106.58.2169.100000112.7
146T41.4Very low51Low129 Ų129131.5 Ų131.579%0.79179%0.787SS**SBendtrans-141.5123-176.115.10000109.5
147A41.2Very low49.3Very low90 Ų90133.5 Ų133.574%0.74480%0.8SS**SBendtrans70.9118.8-168.600000111.5
148I41.5Very low47.6Very low148 Ų148131.7 Ų131.776%0.75980%0.799SS**  cis-153.2102.848.3-56.7127.7000106.8S150I148-S150 VanDerWaalsContact CG2-O 3.28Å; I148-S150 WeakPolarHBondContact CG2-O 3.23Å; I148-S150 PolarHBondContact O-N 3.48Å
149S40.3Very low45.9Very low128 Ų128132 Ų13290%0.89581%0.808SS**  trans-93.277.2163.1-57.60000107.7
150S40.4Very low44.6Very low94 Ų94132.6 Ų132.666%0.65781%0.809SS**  trans172.9140.5165.332.60000110.5I148I148-S150 VanDerWaalsContact CG2-O 3.28Å; I148-S150 WeakPolarHBondContact CG2-O 3.23Å; I148-S150 PolarHBondContact O-N 3.48Å
151A42.8Very low43.3Very low104 Ų104135.7 Ų135.786%0.8682%0.819SS**  trans72.5111.5-177.100000113.6
152G37.6Very low42.6Very low84 Ų84133.3 Ų133.387%0.86681%0.807SS**  cis85.498.738.900000108.8
153G36.1Very low41.7Very low84 Ų84132 Ų13287%0.86682%0.815SS**  trans161.694.6174.800000114.3
154L41.8Very low41.4Very low167 Ų167128.2 Ų128.287%0.87481%0.805SS**  trans-66.2136168.9-67.6157.6000110.9
155L42Very low41.5Very low183 Ų183128.9 Ų128.996%0.95881%0.808SS**  trans-144.9128.2146.5-73.8-177.7000110.8
156S38.2Very low41.2Very low86 Ų86128.9 Ų128.960%0.60181%0.809SS**  trans-79143.9-176.1163.40000112.4
157F42.6Very low40.9Very low217 Ų217127 Ų12795%0.95281%0.806SS**  trans-152.6107.7141.8-86.9-72.1000110.4
158S41.6Very low41.3Very low92 Ų92128.5 Ų128.564%0.64381%0.808SS**  trans-94.4143.4174.2-44.10000110.4
159H40.3Very low41.2Very low180 Ų180127.4 Ų127.483%0.83381%0.808SS**  trans-17994.9141.2-100.9-74.8000108.5
160V46.9Very low41.4Very low112 Ų112129.3 Ų129.368%0.67981%0.807SS**  52.2118.3105.3-550000116.4
161L41.3Very low41.6Very low177 Ų177128.6 Ų128.693%0.92781%0.807SS**  -175.8139.7104-92.6158.7000111.6
162N43.7Very low41.8Very low126 Ų126128.4 Ų128.467%0.67480%0.797SS**  trans-100.6149.1-169.3177.838.6000109.7T164N162-T164 PolarHBondContact ND2-OG1 3.14Å; N162-T164 PolarHBondContact OD1-OG1 2.63Å
163C40Very low42.1Very low138 Ų138132.3 Ų132.393%0.93279%0.792SS**  trans-152.3122.1153.1-97.80000110.4
164T41.6Very low42.4Very low111 Ų111135 Ų13568%0.68179%0.791SS**  trans-118133.7-172-24.60000107.5N162N162-T164 PolarHBondContact ND2-OG1 3.14Å; N162-T164 PolarHBondContact OD1-OG1 2.63Å
165V43.9Very low42.2Very low153 Ų153131 Ų13193%0.92778%0.783SS**  trans-141.2142.8163-76.40000110.8
166A39.4Very low42.1Very low104 Ų104127.8 Ų127.886%0.8678%0.776SS**  trans-95.9165.8-151.200000116.2
167A35.7Very low42.3Very low90 Ų90128.4 Ų128.474%0.74478%0.78SS**  trans-80.7174.1176.100000113.9
168P50.6Low42.2Very low120 Ų120123.8 Ų123.878%0.77977%0.77SS**  -150144.1101.235.2-16.3000118.3
169T39.2Very low42.1Very low125 Ų125125 Ų12577%0.76777%0.773SS**  34.1127.9129.9-46.80000122.6
170I44.1Very low41.9Very low168 Ų168122.8 Ų122.886%0.86277%0.773SS**  -168.3129.9118.2-83.8147.9000109
171A44.3Very low41.3Very low79 Ų79121.4 Ų121.465%0.65377%0.773SS**  trans-100.7-167.6179.500000109.4
172P48.1Very low41.1Very low101 Ų101124.5 Ų124.566%0.65677%0.773SS**  cis-159.6-179.519.448.7-26.2000121
173Q42.3Very low40.7Very low165 Ų165122 Ų12277%0.77178%0.777SS**  trans50128.5154.1-33.2-48.1-2100122.5
174V42.5Very low41Very low140 Ų140121.9 Ų121.985%0.84877%0.774SS**  -171.8126.195.6-84.80000113.5
175A38.6Very low40.7Very low84 Ų84122.5 Ų122.569%0.69478%0.778SS**  trans46.6112.5141.900000121.6
176S39.9Very low40.7Very low115 Ų115121.4 Ų121.480%0.80477%0.771SS**  85.1136.789.6-580000111.8
177S41.5Very low40.9Very low99 Ų99122 Ų12269%0.69277%0.766SS**  cis-178.6125.46.524.60000104.7
178T41.1Very low40.7Very low121 Ų121127 Ų12774%0.74277%0.774SS**  94.8131.8104.1-54.50000115.3
179T38.9Very low40.2Very low117 Ų117126.4 Ų126.472%0.71878%0.78SS**  trans81.799.4151.245.20000122.6
180T35.5Very low40.2Very low133 Ų133124.8 Ų124.882%0.81678%0.779SS**  32126.4110.7-17.40000119.9
181A35.1Very low40.2Very low83 Ų83122.3 Ų122.369%0.68677%0.774SS**  130.4136.8119.700000116
182R37.3Very low39.7Very low243 Ų243124.4 Ų124.492%0.91778%0.779SS**  trans73.5117.9150.1-75.4171.7168.6-145.3-3.5118.7
183G34.8Very low39.3Very low74 Ų74128 Ų12876%0.76378%0.784SS**  trans-76.7175.3159.500000112.7
184P45.6Very low39.2Very low134 Ų134127.6 Ų127.687%0.8778%0.782SS**  trans-141.5163.5146.834.3-16.7000114.8
185T35.4Very low38.7Very low125 Ų125127 Ų12777%0.76778%0.779SS**  trans-89.6162.6-179.4-41.30000112.4
186V45.3Very low38.6Very low129 Ų129128 Ų12878%0.78278%0.779SS**  trans68.4163156.5-104.70000120
187P42.7Very low38.3Very low116 Ų116128.4 Ų128.475%0.75378%0.776SS**  cis-139.2-179.2-14.527.9-3.5000116.5
188Q32.7Very low38.3Very low195 Ų195132.7 Ų132.791%0.91178%0.782SS**  trans-52.2145.5171.3-66.9165900116.4
189A39Very low38.3Very low109 Ų109134.1 Ų134.190%0.90179%0.785SS**  trans-172.8140.1136.900000111.7
190A40.4Very low38.4Very low91 Ų91138.1 Ų138.175%0.75279%0.793SS**  trans-118.9-175.5175.100000108.8
191P43.4Very low39.2Very low116 Ų116137.3 Ų137.375%0.75379%0.788SS**  cis-135.3-179.1-37.527.4-5.5000114.2
192T34.2Very low39.4Very low123 Ų123137.3 Ų137.376%0.75578%0.783SS**  trans92.8111.9146.1-19.20000120.4
193K38.9Very low40.3Very low175 Ų175132.4 Ų132.476%0.76178%0.782SS**  174.4121.9113.3-93-176-177.9-168.10113.7
194Q40.4Very low40.6Very low157 Ų157139.5 Ų139.573%0.73479%0.788SS**  trans70.5107.6134.4-61.217919.500123.4
195T32.2Very low40.8Very low129 Ų129138.2 Ų138.279%0.79178%0.782SS**  trans57.5152.9132.66.70000121.3
196P36.2Very low41.2Very low105 Ų105136.9 Ų136.968%0.68278%0.784SS**  cis-134.31572.540.3-21000118.2
197T33Very low41.1Very low122 Ų122140.3 Ų140.375%0.74879%0.788SS**  trans13112.7152.761.80000121.1
198K42.5Very low41Very low189 Ų189141.5 Ų141.582%0.82279%0.785SS**  trans-139.3104.4143.6-85-171.4179.41750110.6F200K198-F200 PolarHBondContact O-N 3.15Å
199N41.3Very low41.3Very low151 Ų151141 Ų14181%0.80778%0.783SS**  trans-66.8110171.5-74.6-8.4000110V201N199-V201 HydrophobicContact CB-CG2 4.4Å; N199-V201 PolarHBondContact O-N 3.19Å
200F41.3Very low41.3Very low201 Ų201144.4 Ų144.488%0.88278%0.78SS**  trans-84.894.9161.3-89.6-92.3000108.4K198K198-F200 PolarHBondContact O-N 3.15Å
201V51.6Low41.5Very low117 Ų117144.7 Ų144.771%0.70977%0.773SS**  trans-83.2113.2169.2178.30000107.3N199N199-V201 HydrophobicContact CB-CG2 4.4Å; N199-V201 PolarHBondContact O-N 3.19Å
202S40.2Very low41.5Very low82 Ų82143.9 Ų143.957%0.57377%0.77SS**  trans-59.9135.8170.951.20000110.1Y204S202-Y204 PolarHBondContact O-N 2.82Å
203P55.2Low42.5Very low140 Ų140144.1 Ų144.191%0.90977%0.771SS**THydrogen-bonded Turntrans-71.816.9-166.429.9-36.6000115.3
204Y40.6Very low43Very low224 Ų224143.6 Ų143.688%0.87878%0.776SS**THydrogen-bonded Turntrans-114.45.5-168.4-147.5-98.7000115S202S202-Y204 PolarHBondContact O-N 2.82Å
205S49.7Very low43.4Very low106 Ų106142.2 Ų142.274%0.74177%0.772SS**SBendtrans-11011.7-169.2-159.70000116.2
206A44Very low43.5Very low98 Ų98147.2 Ų147.281%0.8178%0.778SS**SBendtrans-134.520.3-16900000116.7
207K43.6Very low44.1Very low201 Ų201147.3 Ų147.387%0.87478%0.781SS**  trans-139.1141.7172.5-101.4174.4174.4178.10110.8
208M39.9Very low44.9Very low141 Ų141146.9 Ų146.970%0.69578%0.783SS**  trans90.255.4176.8-56.7-155.2157.300117.5T211M208-T211 HydrophobicContact CE-CG2 3.64Å; M208-T211 WeakPolarHBondContact CE-OG1 3.36Å; M208-T211 HydrophobicContact SD-CG2 4.2Å; M208-T211 PolarHBondContact SD-OG1 2.97Å
209Q39.7Very low45.1Very low183 Ų183146.7 Ų146.786%0.85579%0.785SS**SBend-58.3128.3121.8-71.5171.3-20.600107.8
210Q39.3Very low45.2Very low182 Ų182151.4 Ų151.485%0.8579%0.792SS**SBendtrans68.676.2164.8-50.2170.34.700117.4
211T44Very low45.3Very low97 Ų97145.6 Ų145.660%0.59579%0.788SS**  trans-148.7137.1142.465.90000110.6M208M208-T211 HydrophobicContact CE-CG2 3.64Å; M208-T211 WeakPolarHBondContact CE-OG1 3.36Å; M208-T211 HydrophobicContact SD-CG2 4.2Å; M208-T211 PolarHBondContact SD-OG1 2.97Å
212S43Very low44.9Very low99 Ų99143.5 Ų143.569%0.69279%0.791SS**  trans-68.9129.7179.153.80000111.7L214S212-L214 PolarHBondContact O-N 3.19Å
213T56.3Low45.2Very low127 Ų127150 Ų15078%0.77981%0.808SS**  trans-66.1102165.7-46.70000109.1I215T213-I215 HydrophobicContact CG2-CD1 4.3Å; T213-I215 PolarHBondContact O-N 2.91Å
214L48.8Very low44.9Very low164 Ų164149.8 Ų149.886%0.85980%0.804SS**  trans-66.6106.4170.4-105.3147.3000108.9S212S212-L214 PolarHBondContact O-N 3.19Å
215I48.7Very low45.4Very low129 Ų129144.7 Ų144.766%0.66280%0.797SS**  trans-92.5121.2169.1-57.1-75.5000107.3T213 S217T213-I215 HydrophobicContact CG2-CD1 4.3Å; T213-I215 PolarHBondContact O-N 2.91Å; I215-S217 PolarHBondContact O-N 3.2Å; I215-S217 PolarHBondContact O-OG 3.36Å
216Y34Very low45.5Very low234 Ų234145.7 Ų145.792%0.91880%0.8SS**  trans-40117.9175-130.7-100000111.2
217S48.5Very low45.6Very low106 Ų106148.2 Ų148.274%0.74180%0.796SS**  trans-128.3106176.8-65.20000109.4I215I215-S217 PolarHBondContact O-N 3.2Å; I215-S217 PolarHBondContact O-OG 3.36Å
218S50.2Low46Very low113 Ų113144.1 Ų144.179%0.7979%0.792SS**  trans-57.2132.7167.9400000110.9R220S218-R220 PolarHBondContact O-N 2.81Å
219E46.8Very low46.8Very low186 Ų186146.3 Ų146.387%0.86979%0.792SS**SBendtrans-65.278.2-172.3-59.5176.4163.900113.7
220R44.6Very low47.6Very low250 Ų250143 Ų14394%0.94379%0.785SS**  trans168.9102.3153.2-103.9170.9-114.6-157.4-5.5109.6S218S218-R220 PolarHBondContact O-N 2.81Å
221G41.7Very low48.4Very low79 Ų79140.6 Ų140.681%0.81478%0.783SS**  trans177127.5171.700000111.9
222G43.9Very low49.3Very low73 Ų73137.4 Ų137.475%0.75377%0.769SS**  trans-56.4148.8-16400000116.9V224G222-V224 PolarHBondContact O-N 3.3Å
223K46.5Very low50.6Low218 Ų218135.6 Ų135.695%0.94876%0.756SS**  trans-62.7111.6176.5-64.9179.9180-176.60110.6
224V49.9Very low51.2Low135 Ų135135.6 Ų135.682%0.81875%0.75SS**  trans-97.7126163.1-176.90000107.9G222G222-V224 PolarHBondContact O-N 3.3Å
225T49.6Very low52.3Low118 Ų118134.1 Ų134.172%0.72474%0.743SS**  trans-66.1131.4178.833.80000110.9Q227T225-Q227 PolarHBondContact O-N 3.23Å; T225-Q227 VanDerWaalsContact O-N 3.15Å
226P52.8Low53.2Low126 Ų126132.3 Ų132.382%0.81874%0.735SS**  trans-69.2115.1176.427-31.5000109.2S228P226-S228 PolarHBondContact O-N 2.8Å
227Q46.2Very low55.2Low152 Ų152126 Ų12671%0.7171%0.71SS**  trans-70.1111.6172.1-59.4-161.5-23.200108.3T225 R229T225-Q227 PolarHBondContact O-N 3.23Å; T225-Q227 VanDerWaalsContact O-N 3.15Å; Q227-R229 VanDerWaalsContact C-N 3.34Å; Q227-R229 PolarHBondContact O-N 3.26Å
228S51.4Low56.3Low114 Ų114124 Ų12480%0.79769%0.691SS**  trans-62.190.3175.2172.40000110P226P226-S228 PolarHBondContact O-N 2.8Å
229R56.3Low57.6Low187 Ų187123.4 Ų123.471%0.70669%0.685SS**  trans-90.1106.6169.1-64.9-174.5-179.7170.70.8107.8Q227 V231Q227-R229 VanDerWaalsContact C-N 3.34Å; Q227-R229 PolarHBondContact O-N 3.26Å; R229-V231 PolarHBondContact O-N 2.98Å; R229-V231 VanDerWaalsContact O-N 3.17Å
230T56.4Low58.8Low113 Ų113123.2 Ų123.269%0.69369%0.686SS**  trans-63.9113.5170.1-46.30000107.9G232T230-G232 PolarHBondContact O-N 2.81Å; T230-G232 VanDerWaalsContact O-N 3.1Å
231V56.1Low60.1Low133 Ų133115.8 Ų115.881%0.80667%0.665SS**  trans-69.6104.2177-178.10000107.9R229R229-V231 PolarHBondContact O-N 2.98Å; R229-V231 VanDerWaalsContact O-N 3.17Å
232G62.9Low61.6Low30 Ų30114 Ų11431%0.30965%0.646SS.*  trans-89.3172.6174.900000112.8T230 W244T230-G232 PolarHBondContact O-N 2.81Å; T230-G232 VanDerWaalsContact O-N 3.1Å; G232-W244 WeakPolarHBondContact O-CZ3 3.45Å
233S70.5Confident62.8Low60 Ų60116.8 Ų116.842%0.4264%0.64SS.*  trans-65.2140.4166.4-1710000109.9D235 N236 W244S233-D235 PolarHBondContact O-N 3.22Å; S233-D235 PolarHBondContact OG-OD2 3Å; S233-N236 PolarHBondContact O-N 3.17Å; S233-W244 VanDerWaalsContact O-CZ3 3.28Å; S233-W244 WeakPolarHBondContact O-CZ3 3.43Å
234I70.4Confident63.6Low127 Ų127110 Ų11065%0.65161%0.609SS**G310 helixtrans-50.4-27.6178.6-169.366.1000112.5N236 Y237I234-N236 PolarHBondContact O-N 2.85Å; I234-Y237 PolarHBondContact O-N 2.82Å
235D71Confident64Low134 Ų134106.1 Ų106.172%0.71760%0.595SS**G310 helixtrans-64.6-17.7177.4-47.7-56.7000114.1S233S233-D235 PolarHBondContact O-N 3.22Å; S233-D235 PolarHBondContact OG-OD2 3Å
236N68Low64.2Low90 Ų90105.2 Ų105.248%0.48159%0.594SS.*G310 helixtrans-108.58.1-179.5-55.5-69.6000113.2S233 I234 G245S233-N236 PolarHBondContact O-N 3.17Å; I234-N236 PolarHBondContact O-N 2.85Å; N236-G245 PolarHBondContact O-N 3.38Å
237Y75.6Confident63.7Low103 Ų103106.9 Ų106.940%0.40459%0.594SS.*EExtended strand (participates in β ladder)trans-82.3116177.5-173.7-106.8000110.1I234 P239 W244I234-Y237 PolarHBondContact O-N 2.82Å; Y237-P239 HydrophobicContact CE1-CB 4.36Å; Y237-P239 WeakPolarHBondContact O-CD 3.47Å; Y237-W244 AromaticContact CD2-CD2 3.87Å; Y237-W244 HydrophobicContact CD2-CD2 3.87Å; Y237-W244 AromaticContact CD2-CE2 3.64Å; Y237-W244 HydrophobicContact CD2-CE3 4.21Å; Y237-W244 HydrophobicContact CD2-CG 4.37Å; Y237-W244 HydrophobicContact CD2-CH2 4.2Å; Y237-W244 AromaticContact CD2-CZ2 3.84Å; Y237-W244 HydrophobicContact CD2-CZ2 3.84Å; Y237-W244 HydrophobicContact CD2-CZ3 4.35Å; Y237-W244 AromaticContact CD2-NE1 3.98Å; Y237-W244 HydrophobicContact CE2-CZ2 4.43Å; Y237-W244 HydrophobicContact CG-CH2 4.48Å
238D71.9Confident63.2Low62 Ų62105 Ų10533%0.33259%0.592SS.*EExtended strand (participates in β ladder)trans-94.2114.6171.8179.1-3.6000110.1M240 N241 G242 Q243D238-M240 VanDerWaalsContact C-N 3.27Å; D238-M240 PolarHBondContact O-N 2.77Å; D238-M240 PolarHBondContact OD1-N 3.47Å; D238-N241 WeakPolarHBondContact CB-OD1 3.14Å; D238-N241 VanDerWaalsContact CG-OD1 3.24Å; D238-N241 PolarHBondContact O-OD1 3.19Å; D238-N241 VanDerWaalsContact O-OD1 3.11Å; D238-N241 PolarHBondContact OD2-ND2 3.19Å; D238-N241 PolarHBondContact OD2-OD1 2.97Å; D238-G242 PolarHBondContact O-N 3.27Å; D238-G242 VanDerWaalsContact O-N 3.11Å; D238-Q243 PolarHBondContact N-O 3.45Å
239P76.2Confident62.6Low102 Ų102106.9 Ų106.966%0.66259%0.594SS**THydrogen-bonded Turntrans-73.4-12.7-176.929.9-35.1000114Y237Y237-P239 HydrophobicContact CE1-CB 4.36Å; Y237-P239 WeakPolarHBondContact O-CD 3.47Å
240M73.6Confident61.7Low181 Ų181102.6 Ų102.689%0.89259%0.592SS**THydrogen-bonded Turntrans-83.7-23.4-178.7-68.1-163.869.900113.5D238D238-M240 VanDerWaalsContact C-N 3.27Å; D238-M240 PolarHBondContact O-N 2.77Å; D238-M240 PolarHBondContact OD1-N 3.47Å
241N70.5Confident60.9Low94 Ų94102.9 Ų102.950%0.50359%0.59SS.*THydrogen-bonded Turntrans-125-1.5-177.35227.5000112.8D238 Q243D238-N241 WeakPolarHBondContact CB-OD1 3.14Å; D238-N241 VanDerWaalsContact CG-OD1 3.24Å; D238-N241 PolarHBondContact O-OD1 3.19Å; D238-N241 VanDerWaalsContact O-OD1 3.11Å; D238-N241 PolarHBondContact OD2-ND2 3.19Å; D238-N241 PolarHBondContact OD2-OD1 2.97Å; N241-Q243 PolarHBondContact O-N 2.9Å; N241-Q243 VanDerWaalsContact O-N 3.09Å; N241-Q243 PolarHBondContact OD1-N 2.8Å
242G73Confident60Low42 Ų42107 Ų10743%0.43359%0.591SS.*THydrogen-bonded Turntrans62.816177.500000113.4D238D238-G242 PolarHBondContact O-N 3.27Å; D238-G242 VanDerWaalsContact O-N 3.11Å
243Q69.9Low58.6Low131 Ų131112 Ų11261%0.61261%0.61SS**EExtended strand (participates in β ladder)trans-109.4131.6-172.4-15986.8-32.600108.5D238 N241 G245D238-Q243 PolarHBondContact N-O 3.45Å; N241-Q243 PolarHBondContact O-N 2.9Å; N241-Q243 VanDerWaalsContact O-N 3.09Å; N241-Q243 PolarHBondContact OD1-N 2.8Å; Q243-G245 PolarHBondContact O-N 2.91Å
244W63.7Low56.9Low77 Ų77115.6 Ų115.629%0.29262%0.622SS.*EExtended strand (participates in β ladder)trans-70.6121.7167.6-61.885.2000107.7G232 S233 Y237 S246G232-W244 WeakPolarHBondContact O-CZ3 3.45Å; S233-W244 VanDerWaalsContact O-CZ3 3.28Å; S233-W244 WeakPolarHBondContact O-CZ3 3.43Å; Y237-W244 AromaticContact CD2-CD2 3.87Å; Y237-W244 HydrophobicContact CD2-CD2 3.87Å; Y237-W244 AromaticContact CD2-CE2 3.64Å; Y237-W244 HydrophobicContact CD2-CE3 4.21Å; Y237-W244 HydrophobicContact CD2-CG 4.37Å; Y237-W244 HydrophobicContact CD2-CH2 4.2Å; Y237-W244 AromaticContact CD2-CZ2 3.84Å; Y237-W244 HydrophobicContact CD2-CZ2 3.84Å; Y237-W244 HydrophobicContact CD2-CZ3 4.35Å; Y237-W244 AromaticContact CD2-NE1 3.98Å; Y237-W244 HydrophobicContact CE2-CZ2 4.43Å; Y237-W244 HydrophobicContact CG-CH2 4.48Å; W244-S246 PolarHBondContact O-N 2.89Å
245G58.3Low55.2Low52 Ų52118.8 Ų118.854%0.53663%0.631SS.*  trans-55.9105.5-178.400000111.2N236 Q243N236-G245 PolarHBondContact O-N 3.38Å; Q243-G245 PolarHBondContact O-N 2.91Å
246S54.2Low53.3Low99 Ų99118 Ų11869%0.69264%0.637SS**  trans-91.8109.4176.2165.40000109.2W244W244-S246 PolarHBondContact O-N 2.89Å
247I41.5Very low52.2Low161 Ų161120 Ų12083%0.82666%0.655SS**  trans-77.9130.1148.4-71.6162000106.1
248V35.2Very low50.3Low112 Ų112120.8 Ų120.868%0.67968%0.675SS**  trans83.795.8172.2-149.60000117.6
249N39.1Very low48.7Very low154 Ų154121.6 Ų121.682%0.82469%0.69SS**  -155.4124.2115.7-144.424.6000112.7N251N249-N251 PolarHBondContact O-N 3.27Å
250S37.1Very low47Very low97 Ų97126.3 Ų126.368%0.67870%0.7SS**  trans-62.7121.2174.1-51.30000111.4
251N39.8Very low45Very low120 Ų120124.4 Ų124.464%0.64270%0.699SS**  trans-174.2112.8141.2-98.7-34.6000112.1N249N249-N251 PolarHBondContact O-N 3.27Å
252R38.6Very low43.5Very low220 Ų220123.8 Ų123.883%0.8372%0.715SS**  trans54117.5135.3-57.3179.8-126.8-170.62.3118.2
253N33.4Very low41.7Very low133 Ų133126.5 Ų126.571%0.71173%0.727SS**  131.2134.9120.3-156.611.7000113.7
254M34.7Very low40.3Very low136 Ų136128.3 Ų128.367%0.6774%0.741SS**  trans95.796.4160.9-56-61.9172.300120.4
255K34.6Very low38.8Very low194 Ų194129.6 Ų129.684%0.84377%0.768SS**  trans74101.6131-74.8174.5172.4-175.90120.3
256S30.9Very low37.6Very low118 Ų118137.3 Ų137.383%0.82579%0.787SS**  trans-88.2158.1154.732.90000112.3
257P44.3Very low36.8Very low133 Ų133137.2 Ų137.286%0.86479%0.787SS**  trans-119.3151.9141.8714.1000113.3
258S36.1Very low36.7Very low118 Ų118132.6 Ų132.683%0.82578%0.779SS**  trans-77.2148-164.7-114.20000117.3
259A37.7Very low37Very low79 Ų79136.6 Ų136.665%0.65379%0.79SS**  64130.6126.100000121.4
260K41Very low37Very low201 Ų201133.3 Ų133.387%0.87478%0.784SS**  175.3136.885.5-86-178.6-175.8174.40113
261T32.2Very low37.2Very low141 Ų141133 Ų13387%0.86578%0.782SS**  trans-27.4147.1162.6-450000119.4
262G37.7Very low37.4Very low81 Ų81134.7 Ų134.784%0.83579%0.791SS**  trans-17094.5160.200000113
263S35.5Very low37.3Very low99 Ų99128.9 Ų128.969%0.69279%0.79SS**  trans-76.6153.6175.247.60000113.1
264N39.9Very low37.4Very low170 Ų170126.7 Ų126.791%0.90979%0.791SS**  trans-163.2125.1138.9-92.9-19.5000111.8
265A32.8Very low37.4Very low104 Ų104128.1 Ų128.186%0.8680%0.8SS**  trans-106.9147.8171.800000109
266F34.3Very low37.2Very low214 Ų214123.9 Ų123.994%0.93979%0.79SS**  trans-129.5135.4166.9-171.9-101.2000109.7
267S37.1Very low37.2Very low97 Ų97126.9 Ų126.968%0.67879%0.792SS**  trans-110.7161.1-168760000113.1
268G38.3Very low36.6Very low64 Ų64127.2 Ų127.266%0.6679%0.791SS**  trans166.897.515900000109.5
269Q41.5Very low36.4Very low196 Ų196127.3 Ų127.392%0.91679%0.792SS**  59.4128.393.6-70.1-174.46.800112.6
270A40Very low36.2Very low84 Ų84129.5 Ų129.569%0.69480%0.802SS**  cis-164152.41700000113.1
271S40.3Very low36Very low92 Ų92127.7 Ų127.764%0.64380%0.797SS**  trans52.8114.7134.3670000122.1
272N44.9Very low36.1Very low154 Ų154132.4 Ų132.482%0.82480%0.799SS**  173.4133.985.2-88.7-43.4000114.4
273A37Very low36.3Very low98 Ų98138.7 Ų138.781%0.8180%0.798SS**  trans71.3118.6140.400000123
274A34.6Very low36.2Very low88 Ų88140.4 Ų140.473%0.72781%0.809SS**  trans106.7105.5132.300000119.3
275L33.8Very low36Very low166 Ų166136 Ų13687%0.86980%0.804SS**  trans57.9125.5132.9-97.775.5000117.8
276T31.9Very low36.1Very low104 Ų104135.2 Ų135.264%0.63881%0.806SS**  cis-168.4134.334.5-46.70000109.5
277Q30.3Very low36.3Very low182 Ų182128.2 Ų128.285%0.8579%0.794SS**  trans6113.4154.7-52.3173.241.300118.1
278T31.7Very low36.7Very low140 Ų140129.8 Ų129.886%0.85981%0.805SS**  trans-143.6126.5143.922.30000110.5S280T278-S280 PolarHBondContact O-N 2.96Å
279S31.9Very low37.6Very low119 Ų119129.4 Ų129.483%0.83280%0.802SS**  trans-62.5125.1-167.2-43.20000112Q281S279-Q281 PolarHBondContact O-N 3.48Å
280S33.8Very low39Very low125 Ų125128.3 Ų128.387%0.87479%0.789SS**  trans-63.192.8167.9-71.50000110.5T278T278-S280 PolarHBondContact O-N 2.96Å
281Q36.4Very low41.1Very low163 Ų163129.1 Ų129.176%0.76279%0.785SS**  trans-97.791.2163.9-135167.630.100108.8S279 R283S279-Q281 PolarHBondContact O-N 3.48Å; Q281-R283 PolarHBondContact O-N 3.42Å
282R34.3Very low43.2Very low240 Ų240125.1 Ų125.191%0.90676%0.757SS**  trans-51.9121.3163.3-66.1179.1173.2-144.3-1.6108.6
283R42.1Very low45.1Very low214 Ų214123.2 Ų123.281%0.80875%0.751SS**  trans-139.6120.9159.1-74.3-163.8175.8-154.4-0.8111.5Q281Q281-R283 PolarHBondContact O-N 3.42Å
284S34.3Very low47.6Very low134 Ų134121.1 Ų121.194%0.93772%0.724SS**  trans-60157.9178.1-58.30000114.5
285G35.6Very low50.1Low77 Ų77123.6 Ų123.679%0.79472%0.718SS**  trans124.110516000000110.3
286G33.6Very low52.7Low88 Ų88125.4 Ų125.491%0.90772%0.722SS**  cis80.485.432.700000108.7
287G39.7Very low55.3Low67 Ų67124.1 Ų124.169%0.69173%0.73SS**  trans144134177.800000111G289G287-G289 PolarHBondContact O-N 3.48Å
288S45.7Very low58.1Low130 Ų130117.1 Ų117.191%0.90970%0.698SS**SBendtrans-61.726.5178.342.10000115.4
289G56.6Low60.9Low57 Ų57114.8 Ų114.859%0.58868%0.68SS**  trans-11869.9-16500000113.6G287 V291G287-G289 PolarHBondContact O-N 3.48Å; G289-V291 PolarHBondContact O-N 2.77Å
290W71.1Confident63.7Low173 Ų173110.5 Ų110.566%0.65565%0.647SS**  trans-68.5-11.5175.2-6593.9000113.5W321 G322 M323W290-W321 HydrophobicContact CE3-CH2 4.44Å; W290-W321 AromaticContact CE3-CZ3 3.98Å; W290-W321 HydrophobicContact CE3-CZ3 3.98Å; W290-W321 HydrophobicContact CZ3-CH2 4.09Å; W290-W321 AromaticContact CZ3-CZ3 3.72Å; W290-W321 HydrophobicContact CZ3-CZ3 3.72Å; W290-G322 CarbonylContact O-C 3.58Å; W290-G322 WeakPolarHBondContact O-CA 3.4Å; W290-M323 PolarHBondContact O-N 3Å
291V83.2Confident66.5Low101 Ų101107.5 Ų107.561%0.61262%0.623SS**BIsolated β-bridgetrans-91.2130-179.7178.90000111.2G289 M323G289-V291 PolarHBondContact O-N 2.77Å; V291-M323 WeakPolarHBondContact CA-O 3.23Å
292V83.8Confident69Low7 Ų7106.2 Ų106.24%0.04262%0.622CS.*PPolyproline II helixtrans-95.2132178.3-167.60000110.9V315 K320 M323V292-V315 HydrophobicContact CG1-CB 4.17Å; V292-V315 HydrophobicContact CG1-CG2 3.43Å; V292-V315 VanDerWaalsContact CG1-CG2 3.43Å; V292-K320 HydrophobicContact CG1-CB 4.18Å; V292-M323 PolarHBondContact N-O 3.07Å
293T86.3Confident71.4Confident115 Ų11598 Ų9871%0.70660%0.6SS**PPolyproline II helixtrans-87.8119.6170.7-42.30000110.5
294F88.6Confident73.7Confident54 Ų5494.3 Ų94.324%0.23759%0.592CS.*  trans-120.9160.9174.459.4-82.1000110.2D298 I300 V315 L324 Y328F294-D298 HydrophobicContact CB-CB 4.39Å; F294-I300 HydrophobicContact CG-CD1 4.47Å; F294-V315 HydrophobicContact CB-CG2 3.87Å; F294-L324 HydrophobicContact CD1-CB 4.09Å; F294-L324 HydrophobicContact CE1-CB 3.7Å; F294-L324 HydrophobicContact CE1-CD1 4.47Å; F294-Y328 HydrophobicContact CZ-CG 4.36Å
295K88.4Confident76.2Confident140 Ų14092.1 Ų92.161%0.60958%0.582SS**  trans-118.8161.9175.2-63.5-175.7178.5-1730109.9G297 D298K295-G297 PolarHBondContact O-N 3.37Å; K295-D298 PolarHBondContact N-OD2 3.37Å; K295-D298 VanDerWaalsContact O-CB 3.31Å; K295-D298 WeakPolarHBondContact O-CB 3.48Å; K295-D298 PolarHBondContact O-N 2.98Å
296E86.6Confident78.4Confident204 Ų20492.5 Ų92.595%0.95357%0.569SS**THydrogen-bonded Turntrans-56.4127.6172.8-168.9171.4-174.300110.3
297G86.7Confident80.8Confident77 Ų7793.9 Ų93.979%0.79456%0.555SS**THydrogen-bonded Turntrans88.5-2.7-174.400000116K295K295-G297 PolarHBondContact O-N 3.37Å
298D90Very high82.6Confident34 Ų3499.9 Ų99.918%0.18257%0.566CS.*  trans-72.2127.9173-79.3-20.1000110.8F294 K295 V315 R317F294-D298 HydrophobicContact CB-CB 4.39Å; K295-D298 PolarHBondContact N-OD2 3.37Å; K295-D298 VanDerWaalsContact O-CB 3.31Å; K295-D298 WeakPolarHBondContact O-CB 3.48Å; K295-D298 PolarHBondContact O-N 2.98Å; D298-V315 HydrophobicContact CB-CG1 4.18Å; D298-R317 VanDerWaalsContact CG-NE 3.34Å; D298-R317 VanDerWaalsContact OD1-CD 3.23Å; D298-R317 WeakPolarHBondContact OD1-CD 3.39Å; D298-R317 IonicContact OD1-CZ 2.65Å; D298-R317 IonicContact OD1-NE 3.95Å; D298-R317 PolarHBondContact OD1-NE 2.84Å; D298-R317 IonicContact OD2-CZ 3.71Å; D298-R317 IonicContact OD2-NE 3.14Å; D298-R317 PolarHBondContact OD2-NE 3.29Å; D298-R317 IonicContact OD2-NH2 2.82Å; D298-R317 PolarHBondContact OD2-NH2 3.26Å
299L90.9Very high84.5Confident92 Ų9294.8 Ų94.848%0.48253%0.534SS..  trans-79131.5172.1-70.2169.1000110.8Q316 V332L299-Q316 HydrophobicContact CB-CB 4.28Å; L299-Q316 VanDerWaalsContact CD1-OE1 3.31Å; L299-Q316 VanDerWaalsContact O-CB 3.31Å; L299-Q316 WeakPolarHBondContact O-CB 3.48Å; L299-Q316 PolarHBondContact O-N 3.07Å; L299-V332 HydrophobicContact CD2-CG2 4.32Å
300I90.9Very high86.1Confident28 Ų2897.6 Ų97.614%0.14453%0.526CS..EExtended strand (participates in β ladder)trans-111.3124.5177.5-50.6-173.7000108.7F294 C303 T314 V315 L324 V329F294-I300 HydrophobicContact CG-CD1 4.47Å; I300-C303 VanDerWaalsContact CG2-SG 3.59Å; I300-C303 PolarHBondContact O-SG 3.38Å; I300-T314 WeakPolarHBondContact CA-O 3.31Å; I300-V315 HydrophobicContact CG1-CG2 4.37Å; I300-L324 HydrophobicContact CD1-CD1 3.5Å; I300-L324 HydrophobicContact CD1-CD2 4.02Å; I300-L324 HydrophobicContact CD1-CG 4.39Å; I300-L324 HydrophobicContact CG2-CD2 4.26Å; I300-V329 HydrophobicContact CD1-CG1 4.48Å; I300-V329 HydrophobicContact CD1-CG2 3.86Å
301V91Very high87Confident62 Ų6290.7 Ų90.738%0.37650%0.502SS..EExtended strand (participates in β ladder)trans-110.2155.9179.9-64.50000110.9T314V301-T314 PolarHBondContact N-O 3.02Å; V301-T314 PolarHBondContact O-N 3.44Å
302N88.6Confident87.5Confident137 Ų13786.5 Ų86.573%0.73348%0.476SS*.EExtended strand (participates in β ladder)trans57.846.7-177.5-58.4-23.9000113.3Q304N302-Q304 PolarHBondContact O-N 3.11Å
303C86.4Confident87.8Confident67 Ų6786.1 Ų86.145%0.45347%0.474SS..EExtended strand (participates in β ladder)trans-71.5125.2-179.3-56.40000111.6I300 M311 T312I300-C303 VanDerWaalsContact CG2-SG 3.59Å; I300-C303 PolarHBondContact O-SG 3.38Å; C303-M311 HydrophobicContact CB-SD 4.13Å; C303-T312 CarbonylContact C-O 3.51Å; C303-T312 VanDerWaalsContact CA-O 3.24Å; C303-T312 WeakPolarHBondContact CA-O 3.45Å
304Q89.3Confident88.1Confident137 Ų13782.1 Ų82.164%0.6445%0.45SS*.EExtended strand (participates in β ladder)trans-128.6124.2174.3-176.4176.71.200109.5N302 M311 T312N302-Q304 PolarHBondContact O-N 3.11Å; Q304-M311 CarbonylContact O-C 3.54Å; Q304-M311 VanDerWaalsContact O-CA 3.29Å; Q304-M311 WeakPolarHBondContact O-CA 3.22Å; Q304-M311 WeakPolarHBondContact O-CB 3.24Å; Q304-T312 PolarHBondContact N-O 2.89Å; Q304-T312 PolarHBondContact O-N 2.96Å; Q304-T312 PolarHBondContact O-OG1 3.46Å
305A86.6Confident88.3Confident87 Ų8779.5 Ų79.572%0.71944%0.438SS*.EExtended strand (participates in β ladder)trans-70.9131.5175.700000109.8
306V82.7Confident88.3Confident85 Ų8578.7 Ų78.752%0.51544%0.436SS..EExtended strand (participates in β ladder)trans-102.1-43.6179.1-178.10000110.6W310 T312 M323V306-W310 PolarHBondContact N-O 2.93Å; V306-T312 HydrophobicContact CG2-CG2 3.72Å; V306-M323 HydrophobicContact CG1-CE 4.49Å
307D82.6Confident88.4Confident117 Ų11775 Ų7563%0.62641%0.414SS*.EExtended strand (participates in β ladder)trans-155176-178.9-158.3-1.8000111.1G309 W310D307-G309 VanDerWaalsContact C-N 3.32Å; D307-G309 PolarHBondContact O-N 3.19Å; D307-W310 PolarHBondContact N-O 2.92Å; D307-W310 PolarHBondContact O-N 2.96Å; D307-W310 VanDerWaalsContact O-N 3.1Å
308Q77.7Confident88.4Confident194 Ų19473.8 Ų73.891%0.90739%0.391SS*.THydrogen-bonded Turntrans-61.587176.2-64.1-169.124.900111.4
309G85.7Confident88.3Confident23 Ų2374.6 Ų74.624%0.23741%0.408CS..THydrogen-bonded Turntrans117-1177.700000115.1D307 P325 A326D307-G309 VanDerWaalsContact C-N 3.32Å; D307-G309 PolarHBondContact O-N 3.19Å; G309-P325 CarbonylContact O-C 3.58Å; G309-P325 WeakPolarHBondContact O-CA 2.87Å; G309-A326 PolarHBondContact O-N 3.04Å
310W90Very high88.1Confident115 Ų11577 Ų7744%0.43641%0.414SS..EExtended strand (participates in β ladder)trans-128.4139.1179.4-68.593.2000112.3V306 D307 M323 P325V306-W310 PolarHBondContact N-O 2.93Å; D307-W310 PolarHBondContact N-O 2.92Å; D307-W310 PolarHBondContact O-N 2.96Å; D307-W310 VanDerWaalsContact O-N 3.1Å; W310-M323 HydrophobicContact CB-CE 4.47Å; W310-P325 HydrophobicContact CH2-CG 4.35Å; W310-P325 HydrophobicContact CZ3-CG 4.09Å
311M91.5Very high88Confident28 Ų2882.1 Ų82.114%0.13843%0.432CS..EExtended strand (participates in β ladder)trans-132.6158171.671.6169.973.800111.3C303 Q304 M323 L324 A326 V329C303-M311 HydrophobicContact CB-SD 4.13Å; Q304-M311 CarbonylContact O-C 3.54Å; Q304-M311 VanDerWaalsContact O-CA 3.29Å; Q304-M311 WeakPolarHBondContact O-CA 3.22Å; Q304-M311 WeakPolarHBondContact O-CB 3.24Å; M311-M323 CarbonylContact O-C 3.57Å; M311-M323 WeakPolarHBondContact O-CA 3.28Å; M311-L324 HydrophobicContact CG-CD1 3.5Å; M311-L324 HydrophobicContact CG-CG 3.77Å; M311-L324 PolarHBondContact N-O 3.35Å; M311-L324 PolarHBondContact O-N 2.94Å; M311-L324 HydrophobicContact SD-CD1 3.81Å; M311-A326 HydrophobicContact CE-CB 3.68Å; M311-V329 HydrophobicContact CE-CB 3.78Å; M311-V329 HydrophobicContact CE-CG1 4.11Å; M311-V329 HydrophobicContact CE-CG2 4.13Å; M311-V329 HydrophobicContact SD-CB 4.15Å; M311-V329 HydrophobicContact SD-CG1 4.14Å; M311-V329 HydrophobicContact SD-CG2 4.02Å
312T92.4Very high88Confident13 Ų1379.2 Ų79.28%0.0841%0.414CS..EExtended strand (participates in β ladder)trans-102.4147.1165.750.10000110.2C303 Q304 V306 W321 G322 M323C303-T312 CarbonylContact C-O 3.51Å; C303-T312 VanDerWaalsContact CA-O 3.24Å; C303-T312 WeakPolarHBondContact CA-O 3.45Å; Q304-T312 PolarHBondContact N-O 2.89Å; Q304-T312 PolarHBondContact O-N 2.96Å; Q304-T312 PolarHBondContact O-OG1 3.46Å; V306-T312 HydrophobicContact CG2-CG2 3.72Å; T312-W321 HydrophobicContact CG2-CZ2 4.04Å; T312-G322 CarbonylContact C-O 3.54Å; T312-G322 VanDerWaalsContact CA-O 3.22Å; T312-G322 WeakPolarHBondContact CA-O 3.39Å; T312-M323 HydrophobicContact CG2-CG 3.85Å
313G91.7Very high88.1Confident0 Ų075.5 Ų75.50%039%0.393CS..EExtended strand (participates in β ladder)trans-169.3169.5174.300000112.3W321 G322G313-W321 WeakPolarHBondContact O-CA 3.27Å; G313-G322 PolarHBondContact N-O 2.83Å; G313-G322 PolarHBondContact O-N 3.1Å
314T92.2Very high88.4Confident30 Ų3072.3 Ų72.318%0.18437%0.371CS..EExtended strand (participates in β ladder)trans-105.9122.3175.1-50.90000109.3I300 V301 Q316 K320I300-T314 WeakPolarHBondContact CA-O 3.31Å; V301-T314 PolarHBondContact N-O 3.02Å; V301-T314 PolarHBondContact O-N 3.44Å; T314-Q316 PolarHBondContact O-N 2.88Å; T314-K320 WeakPolarHBondContact CA-O 3.38Å
315V91.9Very high88.4Confident0 Ų067.5 Ų67.50%035%0.352CS..EExtended strand (participates in β ladder)trans-75.8117.7175.7171.30000109.3V292 F294 D298 I300 R317 T318 G319 K320V292-V315 HydrophobicContact CG1-CB 4.17Å; V292-V315 HydrophobicContact CG1-CG2 3.43Å; V292-V315 VanDerWaalsContact CG1-CG2 3.43Å; F294-V315 HydrophobicContact CB-CG2 3.87Å; D298-V315 HydrophobicContact CB-CG1 4.18Å; I300-V315 HydrophobicContact CG1-CG2 4.37Å; V315-R317 VanDerWaalsContact C-N 3.29Å; V315-R317 HydrophobicContact CG1-CB 4.2Å; V315-R317 PolarHBondContact O-N 3.14Å; V315-T318 WeakPolarHBondContact CB-OG1 3.34Å; V315-T318 WeakPolarHBondContact CG1-OG1 3.25Å; V315-T318 PolarHBondContact O-N 2.95Å; V315-G319 WeakPolarHBondContact O-CA 3.48Å; V315-G319 PolarHBondContact O-N 3.26Å; V315-K320 PolarHBondContact N-O 3.18Å
316Q89.6Confident88.5Confident122 Ų12264.7 Ų64.757%0.5733%0.329SS*.THydrogen-bonded Turntrans-60.6-36.9-174.4-166.6174.625.900112.6L299 T314 T318L299-Q316 HydrophobicContact CB-CB 4.28Å; L299-Q316 VanDerWaalsContact CD1-OE1 3.31Å; L299-Q316 VanDerWaalsContact O-CB 3.31Å; L299-Q316 WeakPolarHBondContact O-CB 3.48Å; L299-Q316 PolarHBondContact O-N 3.07Å; T314-Q316 PolarHBondContact O-N 2.88Å; Q316-T318 PolarHBondContact O-N 3.32Å
317R88.7Confident88.9Confident126 Ų12667.6 Ų67.648%0.47534%0.342SS..THydrogen-bonded Turntrans-64.3-37.3178.6-176-177.755.769.59.1113.6D298 V315D298-R317 VanDerWaalsContact CG-NE 3.34Å; D298-R317 VanDerWaalsContact OD1-CD 3.23Å; D298-R317 WeakPolarHBondContact OD1-CD 3.39Å; D298-R317 IonicContact OD1-CZ 2.65Å; D298-R317 IonicContact OD1-NE 3.95Å; D298-R317 PolarHBondContact OD1-NE 2.84Å; D298-R317 IonicContact OD2-CZ 3.71Å; D298-R317 IonicContact OD2-NE 3.14Å; D298-R317 PolarHBondContact OD2-NE 3.29Å; D298-R317 IonicContact OD2-NH2 2.82Å; D298-R317 PolarHBondContact OD2-NH2 3.26Å; V315-R317 VanDerWaalsContact C-N 3.29Å; V315-R317 HydrophobicContact CG1-CB 4.2Å; V315-R317 PolarHBondContact O-N 3.14Å
318T86.4Confident89.1Confident53 Ų5370.5 Ų70.533%0.32535%0.345SS..THydrogen-bonded Turntrans-107.3-17.2-174.3570000113.8V315 Q316 K320V315-T318 WeakPolarHBondContact CB-OG1 3.34Å; V315-T318 WeakPolarHBondContact CG1-OG1 3.25Å; V315-T318 PolarHBondContact O-N 2.95Å; Q316-T318 PolarHBondContact O-N 3.32Å; T318-K320 PolarHBondContact O-N 3.37Å; T318-K320 PolarHBondContact OG1-N 3.28Å
319G88.5Confident89.6Confident51 Ų5163.3 Ų63.353%0.52631%0.314SS..  trans64.710-171.200000113.9V315V315-G319 WeakPolarHBondContact O-CA 3.48Å; V315-G319 PolarHBondContact O-N 3.26Å
320K86.1Confident89.8Confident141 Ų14170.3 Ų70.361%0.61334%0.341SS*.  trans-83.5134.6178.5-67.8-174.1177.1-174.90109.7V292 T314 V315 T318V292-K320 HydrophobicContact CG1-CB 4.18Å; T314-K320 WeakPolarHBondContact CA-O 3.38Å; V315-K320 PolarHBondContact N-O 3.18Å; T318-K320 PolarHBondContact O-N 3.37Å; T318-K320 PolarHBondContact OG1-N 3.28Å
321W89.1Confident89.6Confident137 Ų13775.4 Ų75.452%0.51936%0.36SS..EExtended strand (participates in β ladder)trans-108.5147.9175.7175.387.9000110.5W290 T312 G313W290-W321 HydrophobicContact CE3-CH2 4.44Å; W290-W321 AromaticContact CE3-CZ3 3.98Å; W290-W321 HydrophobicContact CE3-CZ3 3.98Å; W290-W321 HydrophobicContact CZ3-CH2 4.09Å; W290-W321 AromaticContact CZ3-CZ3 3.72Å; W290-W321 HydrophobicContact CZ3-CZ3 3.72Å; T312-W321 HydrophobicContact CG2-CZ2 4.04Å; G313-W321 WeakPolarHBondContact O-CA 3.27Å
322G90.7Very high89.2Confident0 Ų079.9 Ų79.90%039%0.389CS..EExtended strand (participates in β ladder)trans160.6-161.9175.800000111.9W290 T312 G313W290-G322 CarbonylContact O-C 3.58Å; W290-G322 WeakPolarHBondContact O-CA 3.4Å; T312-G322 CarbonylContact C-O 3.54Å; T312-G322 VanDerWaalsContact CA-O 3.22Å; T312-G322 WeakPolarHBondContact CA-O 3.39Å; G313-G322 PolarHBondContact N-O 2.83Å; G313-G322 PolarHBondContact O-N 3.1Å
323M90.9Very high88.2Confident59 Ų5990.7 Ų90.729%0.29144%0.438SS..EExtended strand (participates in β ladder)trans-88.5143.6-176.9-58.6-177.471.100112.1W290 V291 V292 V306 W310 M311 T312W290-M323 PolarHBondContact O-N 3Å; V291-M323 WeakPolarHBondContact CA-O 3.23Å; V292-M323 PolarHBondContact N-O 3.07Å; V306-M323 HydrophobicContact CG1-CE 4.49Å; W310-M323 HydrophobicContact CB-CE 4.47Å; M311-M323 CarbonylContact O-C 3.57Å; M311-M323 WeakPolarHBondContact O-CA 3.28Å; T312-M323 HydrophobicContact CG2-CG 3.85Å
324L91.2Very high88Confident0 Ų095.2 Ų95.20%046%0.46CS..EExtended strand (participates in β ladder)trans-149.4152.5176.454119.1000110.8F294 I300 M311 V329F294-L324 HydrophobicContact CD1-CB 4.09Å; F294-L324 HydrophobicContact CE1-CB 3.7Å; F294-L324 HydrophobicContact CE1-CD1 4.47Å; I300-L324 HydrophobicContact CD1-CD1 3.5Å; I300-L324 HydrophobicContact CD1-CD2 4.02Å; I300-L324 HydrophobicContact CD1-CG 4.39Å; I300-L324 HydrophobicContact CG2-CD2 4.26Å; M311-L324 HydrophobicContact CG-CD1 3.5Å; M311-L324 HydrophobicContact CG-CG 3.77Å; M311-L324 PolarHBondContact N-O 3.35Å; M311-L324 PolarHBondContact O-N 2.94Å; M311-L324 HydrophobicContact SD-CD1 3.81Å; L324-V329 HydrophobicContact CD1-CG2 3.29Å
325P90.4Very high87.8Confident36 Ų3698.6 Ų98.623%0.23447%0.474CS..EExtended strand (participates in β ladder)trans-74.3132.5-178.7-520.7000110.6G309 W310 N327 Y328G309-P325 CarbonylContact O-C 3.58Å; G309-P325 WeakPolarHBondContact O-CA 2.87Å; W310-P325 HydrophobicContact CH2-CG 4.35Å; W310-P325 HydrophobicContact CZ3-CG 4.09Å; P325-N327 PolarHBondContact O-N 3.38Å; P325-Y328 HydrophobicContact CB-CD2 3.89Å; P325-Y328 HydrophobicContact CB-CE2 4.2Å; P325-Y328 HydrophobicContact CG-CD2 4.02Å; P325-Y328 HydrophobicContact CG-CE2 4.24Å; P325-Y328 PolarHBondContact O-N 3.34Å
326A89.3Confident87.5Confident29 Ų29104.1 Ų104.124%0.2450%0.5CS..G310 helixtrans-67.5-23.3-174.100000113.5G309 M311 Y328 V329G309-A326 PolarHBondContact O-N 3.04Å; M311-A326 HydrophobicContact CE-CB 3.68Å; A326-Y328 PolarHBondContact O-N 2.92Å; A326-V329 PolarHBondContact O-N 2.94Å
327N90.2Very high87.4Confident145 Ų145103.1 Ų103.178%0.77550%0.496SS*.G310 helixtrans-68.2-14.1-178-67.9-9.4000114.4P325P325-N327 PolarHBondContact O-N 3.38Å
328Y87.9Confident87.3Confident178 Ų178101.6 Ų101.670%0.69850%0.498SS*.G310 helixtrans-105.810.8-179.7-61.7-81.3000113F294 P325 A326F294-Y328 HydrophobicContact CZ-CG 4.36Å; P325-Y328 HydrophobicContact CB-CD2 3.89Å; P325-Y328 HydrophobicContact CB-CE2 4.2Å; P325-Y328 HydrophobicContact CG-CD2 4.02Å; P325-Y328 HydrophobicContact CG-CE2 4.24Å; P325-Y328 PolarHBondContact O-N 3.34Å; A326-Y328 PolarHBondContact O-N 2.92Å
329V87.6Confident87.4Confident43 Ų43104.9 Ų104.926%0.26151%0.509SS..  trans-123.5125.1-178.2-173.60000109.4I300 M311 L324 A326I300-V329 HydrophobicContact CD1-CG1 4.48Å; I300-V329 HydrophobicContact CD1-CG2 3.86Å; M311-V329 HydrophobicContact CE-CB 3.78Å; M311-V329 HydrophobicContact CE-CG1 4.11Å; M311-V329 HydrophobicContact CE-CG2 4.13Å; M311-V329 HydrophobicContact SD-CB 4.15Å; M311-V329 HydrophobicContact SD-CG1 4.14Å; M311-V329 HydrophobicContact SD-CG2 4.02Å; L324-V329 HydrophobicContact CD1-CG2 3.29Å; A326-V329 PolarHBondContact O-N 2.94Å
330E88.8Confident87.3Confident171 Ų171108.7 Ų108.780%0.79951%0.508SS*.  trans-103.5145.6174-171.2173.2-17400110.1V332E330-V332 PolarHBondContact O-N 3.48Å
331R87Confident87.4Confident222 Ų222106.2 Ų106.284%0.83850%0.5SS*.  trans-76.5113.7174.1-76.5-174.8-179.1177.10.9109.6
332V82.1Confident87.3Confident121 Ų121103.7 Ų103.773%0.73350%0.498SS*.  trans-83.4118.3168.9-168.50000107.7L299 E330L299-V332 HydrophobicContact CD2-CG2 4.32Å; E330-V332 PolarHBondContact O-N 3.48Å
333H71.4Confident87Confident240 Ų240113.1 Ų113.1100%1.11154%0.544SS*.  trans-85.30172.7-7694.8000110.9

Retrieved 333 of 333 residues in 44.9 ms (Link to these results)