A0A077Z3U1_TRITR Loading...

Ubiquitin conjugating enzyme E2 variant 1

AlphaFold DB , UniProt , Accession A0A077Z3U1, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 154 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
1M48.6Very low87.2Confident243 Ų24394.5 Ų94.5100%1.19750%0.501SS*.  0109.50-73-175.7-85.500107.4
2S73.2Confident88Confident102 Ų10293.7 Ų93.771%0.71350%0.496SS*.PPolyproline II helixtrans-78.2129.5172.952.50000108.9E4S2-E4 PolarHBondContact O-N 3.34Å
3V81.4Confident88.6Confident140 Ų14093.8 Ų93.885%0.84850%0.498SS*.PPolyproline II helixtrans-64.3124171.11750000107.9
4E86.6Confident89.2Confident119 Ų11987.4 Ų87.456%0.55646%0.463SS*.PPolyproline II helixtrans-86.1125.9175.8-171.6169.1-178.500109.4S2 N71S2-E4 PolarHBondContact O-N 3.34Å; E4-N71 PolarHBondContact OE1-ND2 2.88Å
5V90.8Very high89.7Confident64 Ų6483.1 Ų83.139%0.38844%0.44SS..PPolyproline II helixtrans-77.9124.3177.1179.80000108.1F9 R10V5-F9 HydrophobicContact CG1-CB 3.71Å; V5-R10 HydrophobicContact CG1-CB 4.47Å
6P95.1Very high90Very high78 Ų7883.8 Ų83.851%0.50644%0.44SS..PPolyproline II helixtrans-60.8148.8178-20.330.7000112N8 F9 R10P6-N8 VanDerWaalsContact C-N 3.3Å; P6-N8 PolarHBondContact O-N 3.35Å; P6-N8 VanDerWaalsContact O-N 3.16Å; P6-F9 HydrophobicContact CB-CD2 4Å; P6-F9 HydrophobicContact CG-CD2 3.85Å; P6-F9 HydrophobicContact CG-CE2 4.4Å; P6-F9 PolarHBondContact O-N 2.76Å; P6-R10 PolarHBondContact O-N 2.64Å; P6-R10 VanDerWaalsContact O-N 3.1Å
7R97Very high90.3Very high38 Ų3881.1 Ų81.114%0.14343%0.425CS..Hα-helixtrans-44.6-50.4-178.2172.9174.7171.9-70.52.5113.5F9 R10 L11 T38 S40 C65 G66 E67 Y69R7-F9 PolarHBondContact O-N 2.68Å; R7-R10 WeakPolarHBondContact O-CB 3.08Å; R7-R10 PolarHBondContact O-N 2.86Å; R7-L11 HydrophobicContact CG-CD1 3.6Å; R7-L11 HydrophobicContact CG-CG 4.4Å; R7-L11 WeakPolarHBondContact O-CG 3.46Å; R7-L11 PolarHBondContact O-N 3.25Å; R7-T38 PolarHBondContact NH1-O 2.85Å; R7-T38 PolarHBondContact NH2-O 3.41Å; R7-T38 VanDerWaalsContact NH2-O 3.16Å; R7-S40 PolarHBondContact NH2-OG 3.49Å; R7-C65 PolarHBondContact NH2-O 2.9Å; R7-G66 PolarHBondContact NE-O 3.4Å; R7-E67 WeakPolarHBondContact CD-O 3.08Å; R7-Y69 VanDerWaalsContact CB-O 3.28Å; R7-Y69 WeakPolarHBondContact CB-O 3.48Å; R7-Y69 WeakPolarHBondContact CD-O 3.4Å; R7-Y69 WeakPolarHBondContact CG-O 3.08Å
8N96.2Very high90.5Very high75 Ų7577.3 Ų77.340%0.40141%0.409SS..Hα-helixtrans-66.2-37-175.8-68.36.2000112.5P6 L11 L12P6-N8 VanDerWaalsContact C-N 3.3Å; P6-N8 PolarHBondContact O-N 3.35Å; P6-N8 VanDerWaalsContact O-N 3.16Å; N8-L11 PolarHBondContact O-N 2.94Å; N8-L12 WeakPolarHBondContact O-CB 3.12Å; N8-L12 VanDerWaalsContact O-CG 3.27Å; N8-L12 WeakPolarHBondContact O-CG 3.45Å; N8-L12 PolarHBondContact O-N 3.19Å
9F96.3Very high90.4Very high127 Ų12780.7 Ų80.756%0.55742%0.422SS*.Hα-helixtrans-65.3-42.1174.4-76-77.8000111.1V5 P6 R7 L11 L12 D13V5-F9 HydrophobicContact CG1-CB 3.71Å; P6-F9 HydrophobicContact CB-CD2 4Å; P6-F9 HydrophobicContact CG-CD2 3.85Å; P6-F9 HydrophobicContact CG-CE2 4.4Å; P6-F9 PolarHBondContact O-N 2.76Å; R7-F9 PolarHBondContact O-N 2.68Å; F9-L11 VanDerWaalsContact C-N 3.33Å; F9-L11 PolarHBondContact O-N 3.13Å; F9-L12 PolarHBondContact O-N 2.91Å; F9-D13 PolarHBondContact O-N 2.89Å
10R96.4Very high90.3Very high53 Ų5382.3 Ų82.320%0.243%0.425CS..Hα-helixtrans-57.1-46.8173171.160.966.785.79.4111.6V5 P6 R7 D13 E14 Y69 P70 K117V5-R10 HydrophobicContact CG1-CB 4.47Å; P6-R10 PolarHBondContact O-N 2.64Å; P6-R10 VanDerWaalsContact O-N 3.1Å; R7-R10 WeakPolarHBondContact O-CB 3.08Å; R7-R10 PolarHBondContact O-N 2.86Å; R10-D13 WeakPolarHBondContact O-CB 3.47Å; R10-D13 PolarHBondContact O-N 3.13Å; R10-E14 WeakPolarHBondContact CD-OE1 3.49Å; R10-E14 WeakPolarHBondContact CG-OE1 3.41Å; R10-E14 WeakPolarHBondContact O-CG 3.3Å; R10-E14 PolarHBondContact O-N 3.5Å; R10-Y69 HydrophobicContact CG-CE1 4.06Å; R10-P70 HydrophobicContact CG-CG 4.17Å; R10-K117 PolarHBondContact NH1-O 3.13Å; R10-K117 PolarHBondContact NH2-O 2.83Å
11L97.8Very high89.7Confident0 Ų080.8 Ų80.80%043%0.43CS..Hα-helixtrans-69.2-35.5-178-71.5167.2000112.3R7 N8 F9 E14 L15 L39 W42 C65 Y69R7-L11 HydrophobicContact CG-CD1 3.6Å; R7-L11 HydrophobicContact CG-CG 4.4Å; R7-L11 WeakPolarHBondContact O-CG 3.46Å; R7-L11 PolarHBondContact O-N 3.25Å; N8-L11 PolarHBondContact O-N 2.94Å; F9-L11 VanDerWaalsContact C-N 3.33Å; F9-L11 PolarHBondContact O-N 3.13Å; L11-E14 PolarHBondContact O-N 3.26Å; L11-L15 WeakPolarHBondContact O-CB 3.33Å; L11-L15 PolarHBondContact O-N 2.89Å; L11-L39 HydrophobicContact CB-CB 3.85Å; L11-L39 HydrophobicContact CB-CD1 3.73Å; L11-L39 HydrophobicContact CB-CG 4.44Å; L11-L39 HydrophobicContact CD1-CB 3.9Å; L11-L39 WeakPolarHBondContact CD1-O 3.35Å; L11-L39 HydrophobicContact CG-CB 4.43Å; L11-W42 HydrophobicContact CB-CZ2 4.1Å; L11-W42 HydrophobicContact CD2-CZ2 3.7Å; L11-W42 HydrophobicContact CG-CZ2 4.48Å; L11-W42 WeakPolarHBondContact O-CH2 3.18Å; L11-C65 HydrophobicContact CD1-CB 4.43Å; L11-C65 HydrophobicContact CD2-CB 3.9Å; L11-Y69 HydrophobicContact CD1-CD1 4.41Å; L11-Y69 HydrophobicContact CD2-CD1 3.62Å; L11-Y69 HydrophobicContact CD2-CE1 3.5Å; L11-Y69 VanDerWaalsContact CD2-CE1 3.5Å; L11-Y69 HydrophobicContact CG-CD1 4.03Å; L11-Y69 HydrophobicContact CG-CE1 4.17Å
12L96.9Very high90.6Very high85 Ų8575.3 Ų75.345%0.44540%0.399SS..Hα-helixtrans-63.2-41.7171.8-73.7170.7000111.9N8 F9 E14 L15 E16 L39N8-L12 WeakPolarHBondContact O-CB 3.12Å; N8-L12 VanDerWaalsContact O-CG 3.27Å; N8-L12 WeakPolarHBondContact O-CG 3.45Å; N8-L12 PolarHBondContact O-N 3.19Å; F9-L12 PolarHBondContact O-N 2.91Å; L12-E14 VanDerWaalsContact C-N 3.32Å; L12-E14 PolarHBondContact O-N 3.25Å; L12-L15 PolarHBondContact O-N 2.83Å; L12-E16 PolarHBondContact O-N 2.96Å; L12-L39 HydrophobicContact CD2-CD1 3.88Å; L12-L39 HydrophobicContact CG-CD1 3.77Å
13D95.7Very high90.5Very high96 Ų9671.8 Ų71.851%0.51338%0.375SS..Hα-helixtrans-61.2-42.4174.9-69.3-19.9000111.2F9 R10 E16 E17F9-D13 PolarHBondContact O-N 2.89Å; R10-D13 WeakPolarHBondContact O-CB 3.47Å; R10-D13 PolarHBondContact O-N 3.13Å; D13-E16 PolarHBondContact O-N 3.07Å; D13-E17 PolarHBondContact O-N 3.11Å
14E96.8Very high90.8Very high4 Ų470.6 Ų70.62%0.01936%0.363CS..Hα-helixtrans-67.8-35176.6-70.1-174.1-127.100112.6R10 L11 L12 E17 G18 W29 W42 Y69 T120 I121R10-E14 WeakPolarHBondContact CD-OE1 3.49Å; R10-E14 WeakPolarHBondContact CG-OE1 3.41Å; R10-E14 WeakPolarHBondContact O-CG 3.3Å; R10-E14 PolarHBondContact O-N 3.5Å; L11-E14 PolarHBondContact O-N 3.26Å; L12-E14 VanDerWaalsContact C-N 3.32Å; L12-E14 PolarHBondContact O-N 3.25Å; E14-E17 PolarHBondContact O-N 3.09Å; E14-G18 PolarHBondContact O-N 2.72Å; E14-W29 PolarHBondContact O-NE1 3.38Å; E14-W42 HydrophobicContact CB-CH2 4.23Å; E14-Y69 VanDerWaalsContact OE1-CE1 3.31Å; E14-Y69 WeakPolarHBondContact OE1-CE1 3.34Å; E14-Y69 PolarHBondContact OE1-OH 3.17Å; E14-Y69 PolarHBondContact OE2-OH 3.28Å; E14-T120 HydrophobicContact CG-CG2 4.21Å; E14-T120 VanDerWaalsContact OE2-CB 3.27Å; E14-T120 WeakPolarHBondContact OE2-CB 3.46Å; E14-I121 WeakPolarHBondContact OE2-CB 3.31Å; E14-I121 WeakPolarHBondContact OE2-CG1 3.3Å; E14-I121 PolarHBondContact OE2-N 2.91Å
15L96.8Very high91Very high22 Ų2267.3 Ų67.312%0.11536%0.362CS..Hα-helixtrans-64.8-46.2174.5-177.956.7000110.7L11 L12 E17 G18 Q19 L31 W42L11-L15 WeakPolarHBondContact O-CB 3.33Å; L11-L15 PolarHBondContact O-N 2.89Å; L12-L15 PolarHBondContact O-N 2.83Å; L15-E17 VanDerWaalsContact C-N 3.29Å; L15-E17 PolarHBondContact O-N 3.09Å; L15-G18 PolarHBondContact O-N 2.98Å; L15-Q19 HydrophobicContact CD1-CG 4.39Å; L15-Q19 WeakPolarHBondContact O-CG 3.39Å; L15-Q19 PolarHBondContact O-N 3.37Å; L15-L31 HydrophobicContact CD1-CG 3.97Å; L15-L31 HydrophobicContact CD2-CD1 3.86Å; L15-L31 HydrophobicContact CD2-CG 4.15Å; L15-W42 HydrophobicContact CB-CH2 3.69Å; L15-W42 HydrophobicContact CB-CZ3 4.1Å; L15-W42 HydrophobicContact CD1-CH2 4.29Å; L15-W42 HydrophobicContact CD1-CZ3 3.97Å
16E95.1Very high91.2Very high95 Ų9565.4 Ų65.444%0.44435%0.35SS..Hα-helixtrans-62.7-38.3177.8-158.5-158.8-162.200111.2L12 D13 K20L12-E16 PolarHBondContact O-N 2.96Å; D13-E16 PolarHBondContact O-N 3.07Å; E16-K20 VanDerWaalsContact CD-CE 3.5Å; E16-K20 HydrophobicContact CG-CD 4.25Å; E16-K20 WeakPolarHBondContact O-CB 3.47Å; E16-K20 VanDerWaalsContact O-CG 3.25Å; E16-K20 WeakPolarHBondContact O-CG 3.25Å; E16-K20 PolarHBondContact O-N 2.81Å; E16-K20 VanDerWaalsContact OE1-CE 3.3Å; E16-K20 WeakPolarHBondContact OE1-CE 3.48Å; E16-K20 IonicContact OE1-NZ 2.8Å; E16-K20 PolarHBondContact OE1-NZ 3.01Å; E16-K20 IonicContact OE2-NZ 2.63Å; E16-K20 PolarHBondContact OE2-NZ 3.24Å
17E94.5Very high91.3Very high37 Ų3762 Ų6217%0.17333%0.328CS..Hα-helixtrans-64.1-44.6174-171.7179.8-17800112.2D13 E14 L15 K20 G21 K22 W29 R122D13-E17 PolarHBondContact O-N 3.11Å; E14-E17 PolarHBondContact O-N 3.09Å; L15-E17 VanDerWaalsContact C-N 3.29Å; L15-E17 PolarHBondContact O-N 3.09Å; E17-K20 PolarHBondContact O-N 3.42Å; E17-G21 PolarHBondContact O-N 3.47Å; E17-K22 HydrophobicContact CG-CB 4.47Å; E17-K22 HydrophobicContact CG-CD 4.25Å; E17-W29 HydrophobicContact CB-CZ2 3.98Å; E17-W29 HydrophobicContact CG-CH2 4.11Å; E17-W29 HydrophobicContact CG-CZ2 3.71Å; E17-R122 WeakPolarHBondContact OE1-CD 3.28Å; E17-R122 IonicContact OE1-CZ 2.83Å; E17-R122 IonicContact OE1-NE 3.94Å; E17-R122 IonicContact OE1-NH1 3.6Å; E17-R122 PolarHBondContact OE1-NH1 2.82Å
18G93.5Very high91.2Very high13 Ų1362.9 Ų62.913%0.13434%0.34CS..Hα-helixtrans-60.5-44177.900000112.3E14 L15 G21 W29E14-G18 PolarHBondContact O-N 2.72Å; L15-G18 PolarHBondContact O-N 2.98Å; G18-G21 PolarHBondContact O-N 3.22Å; G18-W29 WeakPolarHBondContact CA-O 3.42Å
19Q89Confident91.3Very high142 Ų14260.1 Ų60.166%0.66432%0.324SS*.Hα-helixtrans-68.6-35.3178-71.5177.1-18.300113.3L15 G21L15-Q19 HydrophobicContact CD1-CG 4.39Å; L15-Q19 WeakPolarHBondContact O-CG 3.39Å; L15-Q19 PolarHBondContact O-N 3.37Å; Q19-G21 PolarHBondContact O-N 3.03Å
20K88.2Confident91.3Very high113 Ų11354.9 Ų54.949%0.49131%0.306SS..Hα-helixtrans-72-14.5177.6-75.6172.3-179.4169.70113.2E16 E17 K22E16-K20 VanDerWaalsContact CD-CE 3.5Å; E16-K20 HydrophobicContact CG-CD 4.25Å; E16-K20 WeakPolarHBondContact O-CB 3.47Å; E16-K20 VanDerWaalsContact O-CG 3.25Å; E16-K20 WeakPolarHBondContact O-CG 3.25Å; E16-K20 PolarHBondContact O-N 2.81Å; E16-K20 VanDerWaalsContact OE1-CE 3.3Å; E16-K20 WeakPolarHBondContact OE1-CE 3.48Å; E16-K20 IonicContact OE1-NZ 2.8Å; E16-K20 PolarHBondContact OE1-NZ 3.01Å; E16-K20 IonicContact OE2-NZ 2.63Å; E16-K20 PolarHBondContact OE2-NZ 3.24Å; E17-K20 PolarHBondContact O-N 3.42Å; K20-K22 HydrophobicContact CB-CG 4.13Å; K20-K22 PolarHBondContact O-N 3.06Å
21G77.3Confident91.3Very high50 Ų5053.6 Ų53.652%0.51530%0.303SS..THydrogen-bonded Turntrans62.542.9176.600000113.6E17 G18 Q19 S23E17-G21 PolarHBondContact O-N 3.47Å; G18-G21 PolarHBondContact O-N 3.22Å; Q19-G21 PolarHBondContact O-N 3.03Å; G21-S23 PolarHBondContact O-N 2.67Å; G21-S23 VanDerWaalsContact O-N 3.11Å
22K68.1Low91.2Very high128 Ų12856.4 Ų56.456%0.55732%0.318SS*.  trans-72.12.8-175.4-65.7-171.4-173.71670115.3E17 K20E17-K22 HydrophobicContact CG-CB 4.47Å; E17-K22 HydrophobicContact CG-CD 4.25Å; K20-K22 HydrophobicContact CB-CG 4.13Å; K20-K22 PolarHBondContact O-N 3.06Å
23S71.8Confident91.1Very high28 Ų2856.6 Ų56.620%0.19632%0.319CS..SBendtrans-89.3172.7178.873.60000111.5G21 G25 I27G21-S23 PolarHBondContact O-N 2.67Å; G21-S23 VanDerWaalsContact O-N 3.11Å; S23-G25 PolarHBondContact O-N 2.71Å; S23-G25 PolarHBondContact OG-N 3.2Å; S23-I27 PolarHBondContact OG-O 3.05Å
24D87.6Confident91Very high115 Ų11559 Ų5962%0.61533%0.332SS*.  trans-67.212.9170.564.8-7.4000113.7T26 R129D24-T26 VanDerWaalsContact CG-OG1 3.3Å; D24-T26 PolarHBondContact O-N 2.88Å; D24-T26 VanDerWaalsContact OD1-CB 3.27Å; D24-T26 WeakPolarHBondContact OD1-CB 3.3Å; D24-T26 WeakPolarHBondContact OD1-CG2 3.28Å; D24-T26 PolarHBondContact OD1-N 3.05Å; D24-T26 PolarHBondContact OD1-OG1 3.5Å; D24-T26 WeakPolarHBondContact OD2-CG2 3.34Å; D24-T26 PolarHBondContact OD2-OG1 3.47Å; D24-R129 IonicContact OD2-NH1 3.82Å
25G90.2Very high90.9Very high51 Ų5166.8 Ų66.853%0.52637%0.369SS..SBendtrans78.40.7-176.300000113.9S23 I47S23-G25 PolarHBondContact O-N 2.71Å; S23-G25 PolarHBondContact OG-N 3.2Å; G25-I47 VanDerWaalsContact O-CD1 3.25Å; G25-I47 WeakPolarHBondContact O-CD1 3.39Å
26T94.9Very high90.7Very high23 Ų2367.1 Ų67.114%0.14137%0.371CS..SBendtrans-88.5-11.8-177.870.80000113.7D24 I47 R129D24-T26 VanDerWaalsContact CG-OG1 3.3Å; D24-T26 PolarHBondContact O-N 2.88Å; D24-T26 VanDerWaalsContact OD1-CB 3.27Å; D24-T26 WeakPolarHBondContact OD1-CB 3.3Å; D24-T26 WeakPolarHBondContact OD1-CG2 3.28Å; D24-T26 PolarHBondContact OD1-N 3.05Å; D24-T26 PolarHBondContact OD1-OG1 3.5Å; D24-T26 WeakPolarHBondContact OD2-CG2 3.34Å; D24-T26 PolarHBondContact OD2-OG1 3.47Å; T26-I47 PolarHBondContact O-N 3.47Å; T26-R129 WeakPolarHBondContact OG1-CD 3.4Å; T26-R129 PolarHBondContact OG1-NE 3.36Å; T26-R129 PolarHBondContact OG1-NH1 3.36Å
27I96.3Very high90.7Very high6 Ų670.6 Ų70.63%0.03139%0.389CS..EExtended strand (participates in β ladder)trans-136.9145173.261.1165.8000110.4S23 W29 V45 V46 R122 L125 E126S23-I27 PolarHBondContact OG-O 3.05Å; I27-W29 HydrophobicContact CD1-CZ3 3.98Å; I27-W29 HydrophobicContact CG1-CZ3 4.24Å; I27-V45 VanDerWaalsContact CA-O 3.31Å; I27-V45 WeakPolarHBondContact CA-O 3.4Å; I27-V46 HydrophobicContact CG2-CG1 4.25Å; I27-V46 HydrophobicContact CG2-CG2 4.08Å; I27-R122 HydrophobicContact CD1-CG 4.05Å; I27-L125 HydrophobicContact CB-CB 4.03Å; I27-L125 HydrophobicContact CB-CD1 4.41Å; I27-L125 HydrophobicContact CD1-CB 3.88Å; I27-L125 HydrophobicContact CG2-CB 3.95Å; I27-E126 HydrophobicContact CD1-CG 3.54Å
28S96.1Very high90.8Very high58 Ų5872.3 Ų72.341%0.40640%0.402SS..EExtended strand (participates in β ladder)trans-146154.3172.563.80000111.1C44 V45S28-C44 CarbonylContact O-C 3.54Å; S28-C44 VanDerWaalsContact O-CA 3.25Å; S28-C44 WeakPolarHBondContact O-CA 3.3Å; S28-C44 WeakPolarHBondContact O-CB 3.5Å; S28-V45 PolarHBondContact N-O 2.94Å; S28-V45 PolarHBondContact O-N 3.4Å
29W97.5Very high90.9Very high16 Ų1672.3 Ų72.36%0.06140%0.399CS..EExtended strand (participates in β ladder)trans-150.9150.7176.46397.7000110.7E14 E17 G18 I27 W42 R43 C44 I121 R122 L125E14-W29 PolarHBondContact O-NE1 3.38Å; E17-W29 HydrophobicContact CB-CZ2 3.98Å; E17-W29 HydrophobicContact CG-CH2 4.11Å; E17-W29 HydrophobicContact CG-CZ2 3.71Å; G18-W29 WeakPolarHBondContact CA-O 3.42Å; I27-W29 HydrophobicContact CD1-CZ3 3.98Å; I27-W29 HydrophobicContact CG1-CZ3 4.24Å; W29-W42 AromaticContact CD1-CE3 3.86Å; W29-W42 AromaticContact CD1-CZ3 3.7Å; W29-R43 WeakPolarHBondContact CA-O 3.42Å; W29-C44 HydrophobicContact CB-CB 4.23Å; W29-C44 VanDerWaalsContact CB-SG 3.59Å; W29-I121 HydrophobicContact CB-CG2 3.67Å; W29-I121 HydrophobicContact CD2-CG2 4.08Å; W29-I121 HydrophobicContact CG-CB 4.41Å; W29-I121 HydrophobicContact CG-CG2 3.54Å; W29-R122 HydrophobicContact CH2-CB 3.58Å; W29-R122 HydrophobicContact CH2-CG 3.78Å; W29-R122 HydrophobicContact CZ2-CB 3.92Å; W29-R122 HydrophobicContact CZ3-CB 3.98Å; W29-R122 HydrophobicContact CZ3-CG 4.08Å; W29-L125 HydrophobicContact CB-CD1 3.99Å; W29-L125 HydrophobicContact CD2-CD1 4.28Å; W29-L125 HydrophobicContact CE3-CD1 3.74Å; W29-L125 HydrophobicContact CG-CD1 4.41Å
30G96.8Very high91.3Very high18 Ų1866.8 Ų66.819%0.18638%0.376CS..EExtended strand (participates in β ladder)trans-162176.7174.100000109.7W42 R43G30-W42 CarbonylContact O-C 3.46Å; G30-W42 VanDerWaalsContact O-CA 3.22Å; G30-W42 WeakPolarHBondContact O-CA 3.48Å; G30-R43 PolarHBondContact N-O 2.71Å; G30-R43 PolarHBondContact O-N 3.43Å
31L97.1Very high91.8Very high25 Ų2564.5 Ų64.513%0.13137%0.369CS..EExtended strand (participates in β ladder)trans-63.5145.9172.5-64.8177000110.1L15 L39 W42L15-L31 HydrophobicContact CD1-CG 3.97Å; L15-L31 HydrophobicContact CD2-CD1 3.86Å; L15-L31 HydrophobicContact CD2-CG 4.15Å; L31-L39 HydrophobicContact CD1-CD2 3.64Å; L31-L39 HydrophobicContact CD2-CB 4.28Å; L31-L39 HydrophobicContact CD2-CD2 3.91Å; L31-L39 HydrophobicContact CG-CD2 4.34Å; L31-W42 HydrophobicContact CD2-CD2 4.13Å; L31-W42 HydrophobicContact CD2-CE3 4.42Å; L31-W42 HydrophobicContact CD2-CH2 4.34Å; L31-W42 HydrophobicContact CD2-CZ2 4Å
32D95.9Very high92.8Very high60 Ų6062.2 Ų62.232%0.32134%0.344SS..SBendtrans-77.7-28.6171.3-166.165000111.3L41 R43 M153D32-L41 HydrophobicContact CB-CB 4.24Å; D32-L41 PolarHBondContact N-O 2.89Å; D32-R43 HydrophobicContact CB-CB 4.25Å; D32-R43 IonicContact OD1-CZ 3.82Å; D32-R43 IonicContact OD1-NE 3.43Å; D32-R43 PolarHBondContact OD1-NE 3.38Å; D32-R43 IonicContact OD1-NH2 3.14Å; D32-R43 PolarHBondContact OD1-NH2 2.97Å; D32-M153 WeakPolarHBondContact OD2-CE 3.36Å
33D94.6Very high94.1Very high88 Ų8860.7 Ų60.747%0.47134%0.335SS..  trans-131.9120.4173.5-176.5-0.4000109.9E35 D36D33-E35 PolarHBondContact O-N 2.76Å; D33-E35 PolarHBondContact OD1-N 3.39Å; D33-D36 HydrophobicContact CB-CB 4.27Å; D33-D36 WeakPolarHBondContact O-CB 3.33Å; D33-D36 PolarHBondContact O-N 2.83Å; D33-D36 VanDerWaalsContact O-N 3.11Å
34D92.7Very high95.3Very high147 Ų14759.4 Ų59.479%0.78633%0.326SS*.THydrogen-bonded Turntrans-67.9-15.7179.7-70.3-30000112.7
35E94.8Very high95.8Very high168 Ų16855.6 Ų55.679%0.78531%0.307SS*.THydrogen-bonded Turntrans-88.8-5.5174.9-59.4-172.8179.700112.9D33 M37D33-E35 PolarHBondContact O-N 2.76Å; D33-E35 PolarHBondContact OD1-N 3.39Å; E35-M37 PolarHBondContact O-N 2.88Å
36D93.4Very high96.1Very high28 Ų2853.1 Ų53.115%0.1528%0.282CS..  trans-71.589.6178.6-179.117.5000112.1D33 T38 L39 S40 L41D33-D36 HydrophobicContact CB-CB 4.27Å; D33-D36 WeakPolarHBondContact O-CB 3.33Å; D33-D36 PolarHBondContact O-N 2.83Å; D33-D36 VanDerWaalsContact O-N 3.11Å; D36-T38 PolarHBondContact O-N 3.4Å; D36-T38 VanDerWaalsContact O-N 3.15Å; D36-T38 WeakPolarHBondContact OD1-CA 3.4Å; D36-T38 VanDerWaalsContact OD1-CB 3.26Å; D36-T38 WeakPolarHBondContact OD1-CB 3.46Å; D36-T38 PolarHBondContact OD1-N 3.06Å; D36-T38 PolarHBondContact OD1-OG1 2.81Å; D36-T38 PolarHBondContact OD2-OG1 2.99Å; D36-L39 PolarHBondContact O-N 3.24Å; D36-L39 VanDerWaalsContact O-N 3.1Å; D36-L39 PolarHBondContact OD1-N 3.34Å; D36-L39 PolarHBondContact OD2-N 3.34Å; D36-S40 PolarHBondContact OD2-N 3.12Å; D36-L41 PolarHBondContact OD2-N 3.18Å
37M94.4Very high96.2Very high169 Ų16954.6 Ų54.683%0.83329%0.288SS*.THydrogen-bonded Turntrans-64.3-14.8173.7-64-171.5-69.300113.7E35 L39E35-M37 PolarHBondContact O-N 2.88Å; M37-L39 VanDerWaalsContact C-N 3.33Å
38T95.9Very high96.2Very high73 Ų7354.4 Ų54.445%0.44829%0.288SS..THydrogen-bonded Turntrans-82.6-14.5176.978.10000112.4R7 D36 S40R7-T38 PolarHBondContact NH1-O 2.85Å; R7-T38 PolarHBondContact NH2-O 3.41Å; R7-T38 VanDerWaalsContact NH2-O 3.16Å; D36-T38 PolarHBondContact O-N 3.4Å; D36-T38 VanDerWaalsContact O-N 3.15Å; D36-T38 WeakPolarHBondContact OD1-CA 3.4Å; D36-T38 VanDerWaalsContact OD1-CB 3.26Å; D36-T38 WeakPolarHBondContact OD1-CB 3.46Å; D36-T38 PolarHBondContact OD1-N 3.06Å; D36-T38 PolarHBondContact OD1-OG1 2.81Å; D36-T38 PolarHBondContact OD2-OG1 2.99Å; T38-S40 WeakPolarHBondContact CB-OG 3.27Å; T38-S40 PolarHBondContact O-N 2.83Å; T38-S40 PolarHBondContact O-OG 3.41Å; T38-S40 VanDerWaalsContact OG1-CB 3.3Å; T38-S40 WeakPolarHBondContact OG1-CB 3.49Å; T38-S40 PolarHBondContact OG1-OG 3.41Å
39L97.4Very high96.3Very high13 Ų1352 Ų527%0.06827%0.271CS..  trans54.235-178.9-51.6171.6000112.2L11 L12 L31 D36 M37 W42L11-L39 HydrophobicContact CB-CB 3.85Å; L11-L39 HydrophobicContact CB-CD1 3.73Å; L11-L39 HydrophobicContact CB-CG 4.44Å; L11-L39 HydrophobicContact CD1-CB 3.9Å; L11-L39 WeakPolarHBondContact CD1-O 3.35Å; L11-L39 HydrophobicContact CG-CB 4.43Å; L12-L39 HydrophobicContact CD2-CD1 3.88Å; L12-L39 HydrophobicContact CG-CD1 3.77Å; L31-L39 HydrophobicContact CD1-CD2 3.64Å; L31-L39 HydrophobicContact CD2-CB 4.28Å; L31-L39 HydrophobicContact CD2-CD2 3.91Å; L31-L39 HydrophobicContact CG-CD2 4.34Å; D36-L39 PolarHBondContact O-N 3.24Å; D36-L39 VanDerWaalsContact O-N 3.1Å; D36-L39 PolarHBondContact OD1-N 3.34Å; D36-L39 PolarHBondContact OD2-N 3.34Å; M37-L39 VanDerWaalsContact C-N 3.33Å; L39-W42 PolarHBondContact O-NE1 3.17Å
40S97.4Very high96.2Very high25 Ų2557.9 Ų57.918%0.17530%0.299CS..  trans-93.2-38.9-168.5-59.60000111.8R7 D36 T38 E64 C65R7-S40 PolarHBondContact NH2-OG 3.49Å; D36-S40 PolarHBondContact OD2-N 3.12Å; T38-S40 WeakPolarHBondContact CB-OG 3.27Å; T38-S40 PolarHBondContact O-N 2.83Å; T38-S40 PolarHBondContact O-OG 3.41Å; T38-S40 VanDerWaalsContact OG1-CB 3.3Å; T38-S40 WeakPolarHBondContact OG1-CB 3.49Å; T38-S40 PolarHBondContact OG1-OG 3.41Å; S40-E64 CarbonylContact O-C 3.54Å; S40-E64 VanDerWaalsContact O-CA 3.3Å; S40-E64 WeakPolarHBondContact O-CA 3.26Å; S40-C65 PolarHBondContact O-N 3.39Å
41L97.4Very high96Very high65 Ų6567.9 Ų67.934%0.3433%0.331SS..EExtended strand (participates in β ladder)trans-104.2123.1-175.5-64.7177.4000111.7D32 D36 E64 V154D32-L41 HydrophobicContact CB-CB 4.24Å; D32-L41 PolarHBondContact N-O 2.89Å; D36-L41 PolarHBondContact OD2-N 3.18Å; L41-E64 HydrophobicContact CD2-CB 4.04Å; L41-E64 HydrophobicContact CD2-CG 3.94Å; L41-V154 HydrophobicContact CD2-CG2 4.39Å
42W97.9Very high96Very high2 Ų267.4 Ų67.41%0.00833%0.329CS..EExtended strand (participates in β ladder)trans-120.2132.9-176-63.275.4000110.8L11 E14 L15 W29 G30 L31 L39 A62 I63 I121L11-W42 HydrophobicContact CB-CZ2 4.1Å; L11-W42 HydrophobicContact CD2-CZ2 3.7Å; L11-W42 HydrophobicContact CG-CZ2 4.48Å; L11-W42 WeakPolarHBondContact O-CH2 3.18Å; E14-W42 HydrophobicContact CB-CH2 4.23Å; L15-W42 HydrophobicContact CB-CH2 3.69Å; L15-W42 HydrophobicContact CB-CZ3 4.1Å; L15-W42 HydrophobicContact CD1-CH2 4.29Å; L15-W42 HydrophobicContact CD1-CZ3 3.97Å; W29-W42 AromaticContact CD1-CE3 3.86Å; W29-W42 AromaticContact CD1-CZ3 3.7Å; G30-W42 CarbonylContact O-C 3.46Å; G30-W42 VanDerWaalsContact O-CA 3.22Å; G30-W42 WeakPolarHBondContact O-CA 3.48Å; L31-W42 HydrophobicContact CD2-CD2 4.13Å; L31-W42 HydrophobicContact CD2-CE3 4.42Å; L31-W42 HydrophobicContact CD2-CH2 4.34Å; L31-W42 HydrophobicContact CD2-CZ2 4Å; L39-W42 PolarHBondContact O-NE1 3.17Å; W42-A62 WeakPolarHBondContact O-CA 3.39Å; W42-I63 HydrophobicContact CB-CB 4.16Å; W42-I63 WeakPolarHBondContact CB-O 3.47Å; W42-I63 PolarHBondContact N-O 3.37Å; W42-I63 PolarHBondContact O-N 2.84Å; W42-I121 HydrophobicContact CB-CD1 4.33Å; W42-I121 HydrophobicContact CD2-CD1 3.29Å; W42-I121 HydrophobicContact CE3-CD1 3.59Å; W42-I121 HydrophobicContact CG-CD1 3.63Å; W42-I121 HydrophobicContact CH2-CD1 4.19Å; W42-I121 HydrophobicContact CZ2-CD1 3.98Å; W42-I121 HydrophobicContact CZ3-CD1 4.03Å
43R97Very high96Very high96 Ų9666.7 Ų66.736%0.36233%0.328SS..EExtended strand (participates in β ladder)trans-92.9127.9167.4-175.865.871.11247.5109.2W29 G30 D32W29-R43 WeakPolarHBondContact CA-O 3.42Å; G30-R43 PolarHBondContact N-O 2.71Å; G30-R43 PolarHBondContact O-N 3.43Å; D32-R43 HydrophobicContact CB-CB 4.25Å; D32-R43 IonicContact OD1-CZ 3.82Å; D32-R43 IonicContact OD1-NE 3.43Å; D32-R43 PolarHBondContact OD1-NE 3.38Å; D32-R43 IonicContact OD1-NH2 3.14Å; D32-R43 PolarHBondContact OD1-NH2 2.97Å
44C97.2Very high96.2Very high1 Ų162.5 Ų62.51%0.00731%0.305CS..EExtended strand (participates in β ladder)trans-128.3156.4179.7-47.80000112S28 W29 S60 L61 L125S28-C44 CarbonylContact O-C 3.54Å; S28-C44 VanDerWaalsContact O-CA 3.25Å; S28-C44 WeakPolarHBondContact O-CA 3.3Å; S28-C44 WeakPolarHBondContact O-CB 3.5Å; W29-C44 HydrophobicContact CB-CB 4.23Å; W29-C44 VanDerWaalsContact CB-SG 3.59Å; C44-S60 CarbonylContact O-C 3.59Å; C44-S60 WeakPolarHBondContact O-CA 3.48Å; C44-L61 HydrophobicContact CB-CB 4.35Å; C44-L61 PolarHBondContact N-O 3.22Å; C44-L61 PolarHBondContact O-N 3.21Å; C44-L125 HydrophobicContact CB-CD1 3.93Å; C44-L125 HydrophobicContact CB-CD2 3.68Å; C44-L125 HydrophobicContact CB-CG 4.43Å
45V97Very high96.3Very high35 Ų3558.9 Ų58.921%0.21228%0.284CS..EExtended strand (participates in β ladder)trans-131.4137.7173.1-178.80000109.9I27 S28 M58 Y59I27-V45 VanDerWaalsContact CA-O 3.31Å; I27-V45 WeakPolarHBondContact CA-O 3.4Å; S28-V45 PolarHBondContact N-O 2.94Å; S28-V45 PolarHBondContact O-N 3.4Å; V45-M58 HydrophobicContact CG1-CB 4.09Å; V45-M58 HydrophobicContact CG1-CG 4.5Å; V45-Y59 CarbonylContact C-O 3.51Å; V45-Y59 VanDerWaalsContact CA-O 3.31Å; V45-Y59 WeakPolarHBondContact CA-O 3.38Å
46V97.1Very high96.2Very high0 Ų055.7 Ų55.70%028%0.28CS..EExtended strand (participates in β ladder)trans-122.3127.2168.2179.30000109.2I27 Y59 L61 L125 I128 R129 M132I27-V46 HydrophobicContact CG2-CG1 4.25Å; I27-V46 HydrophobicContact CG2-CG2 4.08Å; V46-Y59 PolarHBondContact N-O 3.27Å; V46-Y59 PolarHBondContact O-N 3.03Å; V46-L61 HydrophobicContact CB-CD1 4.31Å; V46-L61 HydrophobicContact CG2-CD1 3.8Å; V46-L125 HydrophobicContact CG2-CB 4.24Å; V46-L125 HydrophobicContact CG2-CD2 3.78Å; V46-I128 HydrophobicContact CG2-CG2 4.39Å; V46-R129 HydrophobicContact CG1-CB 3.78Å; V46-R129 HydrophobicContact CG1-CG 4.02Å; V46-M132 HydrophobicContact CB-CE 4.44Å; V46-M132 HydrophobicContact CG1-CE 4.05Å; V46-M132 HydrophobicContact CG1-SD 4.21Å
47I96.8Very high96.3Very high53 Ų5357 Ų5727%0.27228%0.283SS..EExtended strand (participates in β ladder)trans-85.8126.1171.1-54.4-175000108.8G25 T26 M58 R129G25-I47 VanDerWaalsContact O-CD1 3.25Å; G25-I47 WeakPolarHBondContact O-CD1 3.39Å; T26-I47 PolarHBondContact O-N 3.47Å; I47-M58 HydrophobicContact CG1-CG 4.44Å; I47-R129 PolarHBondContact O-NE 3.39Å
48G96.7Very high96.4Very high3 Ų355.3 Ų55.33%0.03128%0.275CS..PPolyproline II helixtrans-56.9136.2-178.500000113F54 R57G48-F54 WeakPolarHBondContact CA-O 3.37Å; G48-R57 PolarHBondContact N-O 2.98Å
49P96.6Very high96.5Very high7 Ų752.1 Ų52.15%0.04525%0.254CS..PPolyproline II helixtrans-63.1150.4179.2-18.729.1000113.1T52 E55 R129 M132 S133P49-T52 HydrophobicContact CB-CG2 3.95Å; P49-T52 HydrophobicContact CG-CG2 4.47Å; P49-T52 PolarHBondContact O-OG1 3.14Å; P49-E55 WeakPolarHBondContact O-CB 3.41Å; P49-R129 HydrophobicContact CG-CG 3.8Å; P49-R129 WeakPolarHBondContact CG-O 3.47Å; P49-M132 HydrophobicContact CG-CB 3.9Å; P49-S133 WeakPolarHBondContact CB-OG 3.46Å; P49-S133 WeakPolarHBondContact CG-OG 3.47Å
50H95.6Very high96.5Very high139 Ų13953 Ų5364%0.64426%0.262SS*.THydrogen-bonded Turntrans-59148.8172.7-64.2-65.4000112.4T52 E55H50-T52 PolarHBondContact O-N 3.25Å; H50-E55 WeakPolarHBondContact CA-OE1 3.44Å; H50-E55 IonicContact CE1-OE1 3.38Å; H50-E55 IonicContact CG-OE1 2.71Å; H50-E55 IonicContact ND1-OE1 2.67Å; H50-E55 PolarHBondContact ND1-OE1 3.22Å
51R94.2Very high96.5Very high228 Ų22851.8 Ų51.886%0.8625%0.253SS*.THydrogen-bonded Turntrans60.234.1178.6-50.7177-176.9173.60.4112.8E55R51-E55 WeakPolarHBondContact CA-OE2 3.15Å; R51-E55 PolarHBondContact N-OE2 2.99Å
52T96.1Very high96.5Very high15 Ų1549.5 Ų49.59%0.09224%0.244CC..SBendtrans-130.6160.5173.974.40000110.1P49 H50 F54 E55P49-T52 HydrophobicContact CB-CG2 3.95Å; P49-T52 HydrophobicContact CG-CG2 4.47Å; P49-T52 PolarHBondContact O-OG1 3.14Å; H50-T52 PolarHBondContact O-N 3.25Å; T52-F54 PolarHBondContact O-N 3.36Å; T52-F54 WeakPolarHBondContact OG1-CB 3.5Å; T52-F54 PolarHBondContact OG1-N 3.27Å; T52-E55 VanDerWaalsContact O-CB 3.27Å; T52-E55 WeakPolarHBondContact O-CB 3.26Å; T52-E55 PolarHBondContact O-N 2.84Å; T52-E55 PolarHBondContact OG1-N 3.23Å
53P96.6Very high96.4Very high45 Ų4549.5 Ų49.529%0.29224%0.244SC..THydrogen-bonded Turntrans-59.2-13.8171.2-23.934.6000114.4Q138 Q142P53-Q138 WeakPolarHBondContact CG-O 3.34Å; P53-Q142 HydrophobicContact CB-CG 3.91Å
54F97.3Very high96.4Very high0 Ų048.3 Ų48.30%024%0.242CC..THydrogen-bonded Turntrans-89.2-12.6179.7-47.6-78.1000112.6G48 T52 R57 Y59 I82 M84 M132 N137 Q142G48-F54 WeakPolarHBondContact CA-O 3.37Å; T52-F54 PolarHBondContact O-N 3.36Å; T52-F54 WeakPolarHBondContact OG1-CB 3.5Å; T52-F54 PolarHBondContact OG1-N 3.27Å; F54-R57 WeakPolarHBondContact O-CB 3.43Å; F54-R57 PolarHBondContact O-N 3.23Å; F54-Y59 HydrophobicContact CB-CE2 3.86Å; F54-Y59 HydrophobicContact CD1-CE2 4.19Å; F54-Y59 AromaticContact CD1-CZ 3.85Å; F54-Y59 WeakPolarHBondContact CD1-OH 3.35Å; F54-Y59 HydrophobicContact CG-CE2 4.49Å; F54-I82 HydrophobicContact CD1-CD1 3.83Å; F54-I82 HydrophobicContact CD1-CG1 3.98Å; F54-I82 HydrophobicContact CE1-CD1 3.64Å; F54-I82 HydrophobicContact CE1-CG1 3.57Å; F54-M84 HydrophobicContact CZ-CB 4.42Å; F54-M132 HydrophobicContact CB-SD 4.26Å; F54-M132 HydrophobicContact CD2-CB 3.71Å; F54-M132 HydrophobicContact CD2-CG 4.13Å; F54-M132 HydrophobicContact CE2-CB 3.96Å; F54-M132 HydrophobicContact CE2-CG 4.33Å; F54-M132 VanDerWaalsContact CE2-O 3.28Å; F54-M132 WeakPolarHBondContact CE2-O 3.36Å; F54-M132 HydrophobicContact CG-CB 4.28Å; F54-M132 HydrophobicContact CG-CG 4.28Å; F54-M132 HydrophobicContact CG-SD 4.22Å; F54-N137 HydrophobicContact CE2-CB 4.03Å; F54-N137 HydrophobicContact CZ-CB 4.14Å; F54-Q142 HydrophobicContact CD1-CG 4.22Å; F54-Q142 HydrophobicContact CE1-CG 4.22Å; F54-Q142 VanDerWaalsContact CE1-OE1 3.31Å
55E95.5Very high96.4Very high71 Ų7148.2 Ų48.233%0.33224%0.242SC..THydrogen-bonded Turntrans-51.6142.7-174.6-178.3163.2-154.800112.3P49 H50 R51 T52 R57P49-E55 WeakPolarHBondContact O-CB 3.41Å; H50-E55 WeakPolarHBondContact CA-OE1 3.44Å; H50-E55 IonicContact CE1-OE1 3.38Å; H50-E55 IonicContact CG-OE1 2.71Å; H50-E55 IonicContact ND1-OE1 2.67Å; H50-E55 PolarHBondContact ND1-OE1 3.22Å; R51-E55 WeakPolarHBondContact CA-OE2 3.15Å; R51-E55 PolarHBondContact N-OE2 2.99Å; T52-E55 VanDerWaalsContact O-CB 3.27Å; T52-E55 WeakPolarHBondContact O-CB 3.26Å; T52-E55 PolarHBondContact O-N 2.84Å; T52-E55 PolarHBondContact OG1-N 3.23Å; E55-R57 PolarHBondContact O-N 3.22Å; E55-R57 VanDerWaalsContact O-N 3.14Å
56S91.8Very high96.4Very high102 Ų10248.2 Ų48.271%0.71325%0.249SC*.THydrogen-bonded Turntrans63.39.6-179.3-55.30000115.9
57R96.3Very high96.4Very high55 Ų5556.8 Ų56.821%0.20829%0.289CS..  trans-106.5145.5175.3-58.7174.1179.5-1503.3111.4G48 F54 E55 Y59 Q142 P143 E145G48-R57 PolarHBondContact N-O 2.98Å; F54-R57 WeakPolarHBondContact O-CB 3.43Å; F54-R57 PolarHBondContact O-N 3.23Å; E55-R57 PolarHBondContact O-N 3.22Å; E55-R57 VanDerWaalsContact O-N 3.14Å; R57-Y59 HydrophobicContact CB-CD2 4.45Å; R57-Y59 HydrophobicContact CB-CE2 3.68Å; R57-Y59 WeakPolarHBondContact CD-OH 3.34Å; R57-Q142 VanDerWaalsContact NH1-CB 3.27Å; R57-P143 PolarHBondContact NH1-O 3.38Å; R57-E145 HydrophobicContact CG-CG 4.28Å
58M96.2Very high96.3Very high134 Ų13458.5 Ų58.566%0.6630%0.299SS*.EExtended strand (participates in β ladder)trans-101.9122170.6-64.2-176.9-179.800109.7V45 I47V45-M58 HydrophobicContact CG1-CB 4.09Å; V45-M58 HydrophobicContact CG1-CG 4.5Å; I47-M58 HydrophobicContact CG1-CG 4.44Å
59Y97.8Very high96.3Very high5 Ų558.6 Ų58.62%0.0230%0.298CS..EExtended strand (participates in β ladder)trans-103.5118.2176.9-65.2-87.7000109.6V45 V46 F54 R57 L61 F78 I82 M132V45-Y59 CarbonylContact C-O 3.51Å; V45-Y59 VanDerWaalsContact CA-O 3.31Å; V45-Y59 WeakPolarHBondContact CA-O 3.38Å; V46-Y59 PolarHBondContact N-O 3.27Å; V46-Y59 PolarHBondContact O-N 3.03Å; F54-Y59 HydrophobicContact CB-CE2 3.86Å; F54-Y59 HydrophobicContact CD1-CE2 4.19Å; F54-Y59 AromaticContact CD1-CZ 3.85Å; F54-Y59 WeakPolarHBondContact CD1-OH 3.35Å; F54-Y59 HydrophobicContact CG-CE2 4.49Å; R57-Y59 HydrophobicContact CB-CD2 4.45Å; R57-Y59 HydrophobicContact CB-CE2 3.68Å; R57-Y59 WeakPolarHBondContact CD-OH 3.34Å; Y59-L61 VanDerWaalsContact O-CD1 3.3Å; Y59-L61 WeakPolarHBondContact O-CD1 3.41Å; Y59-F78 HydrophobicContact CD1-CD1 4.43Å; Y59-F78 HydrophobicContact CD1-CE1 4.37Å; Y59-F78 HydrophobicContact CG-CE1 4.28Å; Y59-I82 HydrophobicContact CD1-CB 4.02Å; Y59-I82 HydrophobicContact CD1-CD1 3.97Å; Y59-I82 HydrophobicContact CD1-CG1 4.18Å; Y59-I82 HydrophobicContact CE1-CB 3.87Å; Y59-I82 HydrophobicContact CE1-CD1 3.89Å; Y59-I82 HydrophobicContact CE1-CG1 3.77Å; Y59-I82 HydrophobicContact CG-CD1 4.42Å; Y59-M132 HydrophobicContact CD2-CE 3.97Å; Y59-M132 HydrophobicContact CE2-CE 4.5Å; Y59-M132 HydrophobicContact CG-CE 4.22Å
60S97.5Very high96.3Very high32 Ų3258.7 Ų58.722%0.22430%0.298CS..EExtended strand (participates in β ladder)trans-83.4138.8171.5-60.20000110.6C44 I79 S80C44-S60 CarbonylContact O-C 3.59Å; C44-S60 WeakPolarHBondContact O-CA 3.48Å; S60-I79 WeakPolarHBondContact O-CB 3.31Å; S60-I79 PolarHBondContact O-N 3.12Å; S60-S80 PolarHBondContact N-OG 2.8Å; S60-S80 PolarHBondContact O-N 2.79Å
61L97.3Very high96.2Very high0 Ų056.2 Ų56.20%029%0.29CS..EExtended strand (participates in β ladder)trans-130.2153.1175.7-52.791.2000110C44 V46 Y59 V76 R77 F78 L125 I128C44-L61 HydrophobicContact CB-CB 4.35Å; C44-L61 PolarHBondContact N-O 3.22Å; C44-L61 PolarHBondContact O-N 3.21Å; V46-L61 HydrophobicContact CB-CD1 4.31Å; V46-L61 HydrophobicContact CG2-CD1 3.8Å; Y59-L61 VanDerWaalsContact O-CD1 3.3Å; Y59-L61 WeakPolarHBondContact O-CD1 3.41Å; L61-V76 HydrophobicContact CD2-CG1 3.97Å; L61-R77 CarbonylContact C-O 3.55Å; L61-R77 VanDerWaalsContact CA-O 3.26Å; L61-R77 WeakPolarHBondContact CA-O 3.27Å; L61-R77 WeakPolarHBondContact CB-O 3.22Å; L61-F78 HydrophobicContact CD1-CD1 4.49Å; L61-F78 HydrophobicContact CD1-CE1 4.27Å; L61-F78 HydrophobicContact CD2-CD1 3.96Å; L61-F78 HydrophobicContact CD2-CD2 3.9Å; L61-F78 HydrophobicContact CD2-CE1 3.78Å; L61-F78 HydrophobicContact CD2-CE2 3.7Å; L61-F78 HydrophobicContact CD2-CG 4.03Å; L61-F78 HydrophobicContact CD2-CZ 3.65Å; L61-F78 HydrophobicContact CG-CD1 3.85Å; L61-F78 HydrophobicContact CG-CE1 3.97Å; L61-F78 HydrophobicContact CG-CG 4.16Å; L61-F78 HydrophobicContact CG-CZ 4.36Å; L61-L125 HydrophobicContact CD1-CD2 4.36Å; L61-I128 HydrophobicContact CD2-CD1 3.76Å
62A97.1Very high96.2Very high17 Ų1749.9 Ų49.914%0.1427%0.27CS..EExtended strand (participates in β ladder)trans-105.7131.8163.800000108.4W42 R77 I79 M153W42-A62 WeakPolarHBondContact O-CA 3.39Å; A62-R77 PolarHBondContact N-O 3.02Å; A62-R77 PolarHBondContact O-N 2.89Å; A62-I79 HydrophobicContact CB-CD1 4.19Å; A62-I79 HydrophobicContact CB-CG1 4.28Å; A62-M153 HydrophobicContact CB-SD 4.29Å
63I97.3Very high96.2Very high1 Ų150.4 Ų50.41%0.00527%0.274CS..EExtended strand (participates in β ladder)trans-119.2128172.1-64.6-174.5000108.3W42 P74 T75 V76 I121 V124 L125W42-I63 HydrophobicContact CB-CB 4.16Å; W42-I63 WeakPolarHBondContact CB-O 3.47Å; W42-I63 PolarHBondContact N-O 3.37Å; W42-I63 PolarHBondContact O-N 2.84Å; I63-P74 HydrophobicContact CG2-CB 3.6Å; I63-P74 HydrophobicContact CG2-CG 4Å; I63-T75 CarbonylContact C-O 3.58Å; I63-T75 WeakPolarHBondContact CA-O 3.46Å; I63-V76 HydrophobicContact CD1-CG1 4.36Å; I63-V76 HydrophobicContact CD1-CG2 4.34Å; I63-V76 HydrophobicContact CG1-CB 4.45Å; I63-V76 HydrophobicContact CG1-CG1 4.02Å; I63-V76 HydrophobicContact CG1-CG2 4.17Å; I63-I121 HydrophobicContact CD1-CG2 4.03Å; I63-I121 HydrophobicContact CG2-CG1 4.35Å; I63-V124 HydrophobicContact CD1-CG1 4.2Å; I63-L125 HydrophobicContact CD1-CD2 4.09Å; I63-L125 HydrophobicContact CD1-CG 4.48Å
64E97.4Very high96.2Very high71 Ų7148.3 Ų48.333%0.33226%0.26SS..EExtended strand (participates in β ladder)trans-109.8114176.3-177.6-172.618000109.5S40 L41 G66 P74 T75S40-E64 CarbonylContact O-C 3.54Å; S40-E64 VanDerWaalsContact O-CA 3.3Å; S40-E64 WeakPolarHBondContact O-CA 3.26Å; L41-E64 HydrophobicContact CD2-CB 4.04Å; L41-E64 HydrophobicContact CD2-CG 3.94Å; E64-G66 PolarHBondContact O-N 2.84Å; E64-P74 CarbonylContact O-C 3.55Å; E64-P74 VanDerWaalsContact O-CA 3.26Å; E64-P74 WeakPolarHBondContact O-CA 3.4Å; E64-P74 VanDerWaalsContact O-CB 3.29Å; E64-P74 WeakPolarHBondContact O-CB 3.41Å; E64-T75 PolarHBondContact N-O 3.3Å; E64-T75 PolarHBondContact O-N 3.17Å
65C97.2Very high96.1Very high0 Ų050.8 Ų50.80%028%0.275CS..  trans-89.297.8172.5-70.40000108.6R7 L11 S40 Y69R7-C65 PolarHBondContact NH2-O 2.9Å; L11-C65 HydrophobicContact CD1-CB 4.43Å; L11-C65 HydrophobicContact CD2-CB 3.9Å; S40-C65 PolarHBondContact O-N 3.39Å; C65-Y69 HydrophobicContact CB-CD1 4.16Å; C65-Y69 HydrophobicContact CB-CD2 4.26Å; C65-Y69 HydrophobicContact CB-CG 3.89Å
66G95.9Very high96.1Very high34 Ų3447.5 Ų47.535%0.35126%0.26SS..  trans-64.3175.717800000113.8R7 E64 N68 Y69R7-G66 PolarHBondContact NE-O 3.4Å; E64-G66 PolarHBondContact O-N 2.84Å; G66-N68 PolarHBondContact O-N 2.79Å; G66-N68 VanDerWaalsContact O-N 3.13Å; G66-Y69 VanDerWaalsContact O-CB 3.28Å; G66-Y69 WeakPolarHBondContact O-CB 3.28Å; G66-Y69 PolarHBondContact O-N 2.67Å
67E96.5Very high96.2Very high181 Ų18144.1 Ų44.185%0.84623%0.232SC*.THydrogen-bonded Turntrans-57-29.7-177.4-62.8-174.4161.500113.8R7R7-E67 WeakPolarHBondContact CD-O 3.08Å
68N95.9Very high96.3Very high89 Ų8941.5 Ų41.548%0.47622%0.222SC..THydrogen-bonded Turntrans-88.92.2179.8-67.9-26.3000114G66 N71 E72G66-N68 PolarHBondContact O-N 2.79Å; G66-N68 VanDerWaalsContact O-N 3.13Å; N68-N71 CarbonylContact O-C 3.58Å; N68-N71 VanDerWaalsContact O-CA 3.31Å; N68-N71 WeakPolarHBondContact O-CA 3.19Å; N68-N71 VanDerWaalsContact O-CB 3.29Å; N68-N71 WeakPolarHBondContact O-CB 3.48Å; N68-N71 PolarHBondContact O-N 3.28Å; N68-E72 HydrophobicContact CB-CB 3.97Å; N68-E72 HydrophobicContact CB-CG 3.81Å; N68-E72 PolarHBondContact ND2-OE1 3.15Å; N68-E72 PolarHBondContact O-N 2.97Å
69Y96.9Very high96.3Very high5 Ų536 Ų362%0.0220%0.195CC..THydrogen-bonded Turntrans-65.1139.5174.9-176-91.9000111R7 R10 L11 E14 C65 G66 P74 W115 T120R7-Y69 VanDerWaalsContact CB-O 3.28Å; R7-Y69 WeakPolarHBondContact CB-O 3.48Å; R7-Y69 WeakPolarHBondContact CD-O 3.4Å; R7-Y69 WeakPolarHBondContact CG-O 3.08Å; R10-Y69 HydrophobicContact CG-CE1 4.06Å; L11-Y69 HydrophobicContact CD1-CD1 4.41Å; L11-Y69 HydrophobicContact CD2-CD1 3.62Å; L11-Y69 HydrophobicContact CD2-CE1 3.5Å; L11-Y69 VanDerWaalsContact CD2-CE1 3.5Å; L11-Y69 HydrophobicContact CG-CD1 4.03Å; L11-Y69 HydrophobicContact CG-CE1 4.17Å; E14-Y69 VanDerWaalsContact OE1-CE1 3.31Å; E14-Y69 WeakPolarHBondContact OE1-CE1 3.34Å; E14-Y69 PolarHBondContact OE1-OH 3.17Å; E14-Y69 PolarHBondContact OE2-OH 3.28Å; C65-Y69 HydrophobicContact CB-CD1 4.16Å; C65-Y69 HydrophobicContact CB-CD2 4.26Å; C65-Y69 HydrophobicContact CB-CG 3.89Å; G66-Y69 VanDerWaalsContact O-CB 3.28Å; G66-Y69 WeakPolarHBondContact O-CB 3.28Å; G66-Y69 PolarHBondContact O-N 2.67Å; Y69-P74 HydrophobicContact CD2-CB 4.26Å; Y69-P74 HydrophobicContact CE2-CB 4.32Å; Y69-P74 HydrophobicContact CE2-CG 4.16Å; Y69-W115 HydrophobicContact CD2-CZ2 4.25Å; Y69-W115 AromaticContact CE2-CH2 3.86Å; Y69-W115 HydrophobicContact CE2-CH2 3.86Å; Y69-W115 AromaticContact CE2-CZ2 3.67Å; Y69-W115 HydrophobicContact CE2-CZ2 3.67Å; Y69-T120 WeakPolarHBondContact OH-CA 3.48Å
70P96.3Very high96.3Very high8 Ų836.3 Ų36.35%0.05220%0.198CC..THydrogen-bonded Turncis-9212.60.139.5-38.6000113.4R10 E72 W115 K117R10-P70 HydrophobicContact CG-CG 4.17Å; P70-E72 PolarHBondContact O-N 2.86Å; P70-W115 HydrophobicContact CB-CZ2 4.39Å; P70-W115 PolarHBondContact O-NE1 3.05Å; P70-K117 VanDerWaalsContact O-CA 3.28Å; P70-K117 WeakPolarHBondContact O-CA 3.39Å; P70-K117 WeakPolarHBondContact O-CB 3.41Å
71N94.4Very high96.3Very high87 Ų8738.8 Ų38.847%0.46521%0.205SC..THydrogen-bonded Turntrans-68-29.1175.6-70-38.7000111.6E4 N68E4-N71 PolarHBondContact OE1-ND2 2.88Å; N68-N71 CarbonylContact O-C 3.58Å; N68-N71 VanDerWaalsContact O-CA 3.31Å; N68-N71 WeakPolarHBondContact O-CA 3.19Å; N68-N71 VanDerWaalsContact O-CB 3.29Å; N68-N71 WeakPolarHBondContact O-CB 3.48Å; N68-N71 PolarHBondContact O-N 3.28Å
72E93.9Very high96.3Very high96 Ų9638.9 Ų38.945%0.44921%0.205SC..SBendtrans-112.5150.5168.3-71.7-177.9-152.200112.2N68 P70 W115N68-E72 HydrophobicContact CB-CB 3.97Å; N68-E72 HydrophobicContact CB-CG 3.81Å; N68-E72 PolarHBondContact ND2-OE1 3.15Å; N68-E72 PolarHBondContact O-N 2.97Å; P70-E72 PolarHBondContact O-N 2.86Å; E72-W115 PolarHBondContact O-NE1 3.33Å
73P94.6Very high96.2Very high25 Ų2541.2 Ų41.216%0.16222%0.215CC..PPolyproline II helixtrans-67.1149177.226-32.4000111.6L112 W115P73-L112 HydrophobicContact CB-CD2 4.08Å; P73-W115 HydrophobicContact CB-CB 3.83Å; P73-W115 HydrophobicContact CB-CD2 3.58Å; P73-W115 HydrophobicContact CB-CE3 3.78Å; P73-W115 HydrophobicContact CB-CG 3.59Å; P73-W115 HydrophobicContact CG-CB 3.98Å; P73-W115 HydrophobicContact CG-CG 4.06Å
74P96.5Very high96Very high1 Ų141.6 Ų41.61%0.00622%0.217CC..PPolyproline II helixtrans-70.9160.8174.233.6-35.3000111.1I63 E64 Y69 W115 V124I63-P74 HydrophobicContact CG2-CB 3.6Å; I63-P74 HydrophobicContact CG2-CG 4Å; E64-P74 CarbonylContact O-C 3.55Å; E64-P74 VanDerWaalsContact O-CA 3.26Å; E64-P74 WeakPolarHBondContact O-CA 3.4Å; E64-P74 VanDerWaalsContact O-CB 3.29Å; E64-P74 WeakPolarHBondContact O-CB 3.41Å; Y69-P74 HydrophobicContact CD2-CB 4.26Å; Y69-P74 HydrophobicContact CE2-CB 4.32Å; Y69-P74 HydrophobicContact CE2-CG 4.16Å; P74-W115 HydrophobicContact CG-CH2 4.44Å; P74-V124 HydrophobicContact CG-CG2 4.33Å
75T95Very high95.7Very high53 Ų5340.7 Ų40.733%0.32521%0.214SC..EExtended strand (participates in β ladder)trans-85.8132.4169.1-61.20000109I63 E64 L93I63-T75 CarbonylContact C-O 3.58Å; I63-T75 WeakPolarHBondContact CA-O 3.46Å; E64-T75 PolarHBondContact N-O 3.3Å; E64-T75 PolarHBondContact O-N 3.17Å; T75-L93 HydrophobicContact CG2-CD1 3.87Å
76V96Very high95.4Very high1 Ų141.4 Ų41.41%0.00622%0.222CC..EExtended strand (participates in β ladder)trans-123131.4-176.3-172.80000110.1L61 I63 V94 L112 V124 I128L61-V76 HydrophobicContact CD2-CG1 3.97Å; I63-V76 HydrophobicContact CD1-CG1 4.36Å; I63-V76 HydrophobicContact CD1-CG2 4.34Å; I63-V76 HydrophobicContact CG1-CB 4.45Å; I63-V76 HydrophobicContact CG1-CG1 4.02Å; I63-V76 HydrophobicContact CG1-CG2 4.17Å; V76-V94 HydrophobicContact CB-CB 4.01Å; V76-V94 HydrophobicContact CB-CG2 3.94Å; V76-V94 HydrophobicContact CG1-CB 4.35Å; V76-V94 HydrophobicContact CG1-CG2 3.74Å; V76-V94 WeakPolarHBondContact O-CB 3.26Å; V76-V94 PolarHBondContact O-N 2.74Å; V76-L112 HydrophobicContact CG2-CD1 4.08Å; V76-L112 HydrophobicContact CG2-CD2 4.33Å; V76-V124 HydrophobicContact CG2-CG1 3.76Å; V76-I128 HydrophobicContact CG1-CD1 3.92Å
77R95.1Very high95.2Very high31 Ų3140.6 Ų40.612%0.11721%0.21CC..EExtended strand (participates in β ladder)trans-139.6131.4178.5-176.4178.960102.213.7110.6L61 A62 N91 G92 L93 Q151 M153L61-R77 CarbonylContact C-O 3.55Å; L61-R77 VanDerWaalsContact CA-O 3.26Å; L61-R77 WeakPolarHBondContact CA-O 3.27Å; L61-R77 WeakPolarHBondContact CB-O 3.22Å; A62-R77 PolarHBondContact N-O 3.02Å; A62-R77 PolarHBondContact O-N 2.89Å; R77-N91 WeakPolarHBondContact CD-O 3.31Å; R77-N91 WeakPolarHBondContact CG-O 3.46Å; R77-G92 CarbonylContact C-O 3.59Å; R77-G92 WeakPolarHBondContact CA-O 3.48Å; R77-L93 HydrophobicContact CB-CD1 4.49Å; R77-Q151 PolarHBondContact NH1-O 2.95Å; R77-M153 VanDerWaalsContact NH2-CA 3.3Å; R77-M153 VanDerWaalsContact NH2-CG 3.25Å
78F97.2Very high95Very high0 Ų034 Ų340%018%0.181CC..EExtended strand (participates in β ladder)trans-70.8135.3168.3-80.5-96000110.5Y59 L61 S80 I82 M84 V87 G92 V94 I128 M132 Y149Y59-F78 HydrophobicContact CD1-CD1 4.43Å; Y59-F78 HydrophobicContact CD1-CE1 4.37Å; Y59-F78 HydrophobicContact CG-CE1 4.28Å; L61-F78 HydrophobicContact CD1-CD1 4.49Å; L61-F78 HydrophobicContact CD1-CE1 4.27Å; L61-F78 HydrophobicContact CD2-CD1 3.96Å; L61-F78 HydrophobicContact CD2-CD2 3.9Å; L61-F78 HydrophobicContact CD2-CE1 3.78Å; L61-F78 HydrophobicContact CD2-CE2 3.7Å; L61-F78 HydrophobicContact CD2-CG 4.03Å; L61-F78 HydrophobicContact CD2-CZ 3.65Å; L61-F78 HydrophobicContact CG-CD1 3.85Å; L61-F78 HydrophobicContact CG-CE1 3.97Å; L61-F78 HydrophobicContact CG-CG 4.16Å; L61-F78 HydrophobicContact CG-CZ 4.36Å; F78-S80 WeakPolarHBondContact CB-O 3.3Å; F78-I82 HydrophobicContact CB-CG2 4.13Å; F78-I82 HydrophobicContact CD1-CB 4.29Å; F78-I82 HydrophobicContact CD1-CD1 4.43Å; F78-I82 HydrophobicContact CD1-CG2 3.64Å; F78-I82 HydrophobicContact CD2-CG2 3.94Å; F78-I82 HydrophobicContact CE1-CB 4.45Å; F78-I82 HydrophobicContact CE1-CD1 3.76Å; F78-I82 HydrophobicContact CE1-CG2 3.93Å; F78-I82 HydrophobicContact CE2-CG2 4.23Å; F78-I82 HydrophobicContact CG-CG2 3.63Å; F78-I82 HydrophobicContact CZ-CD1 3.98Å; F78-I82 HydrophobicContact CZ-CG2 4.2Å; F78-M84 HydrophobicContact CE2-CE 3.86Å; F78-M84 HydrophobicContact CZ-CE 3.93Å; F78-V87 HydrophobicContact CD2-CG1 3.97Å; F78-V87 HydrophobicContact CD2-CG2 3.82Å; F78-V87 HydrophobicContact CE2-CG2 3.63Å; F78-G92 PolarHBondContact N-O 2.8Å; F78-V94 HydrophobicContact CD2-CG2 3.94Å; F78-V94 HydrophobicContact CE2-CG2 3.93Å; F78-I128 HydrophobicContact CE2-CG2 4.39Å; F78-I128 HydrophobicContact CZ-CG2 3.7Å; F78-M132 HydrophobicContact CE1-CE 3.96Å; F78-M132 HydrophobicContact CZ-CE 4Å; F78-Y149 HydrophobicContact CB-CD2 4.43Å; F78-Y149 HydrophobicContact CB-CE2 3.77Å; F78-Y149 WeakPolarHBondContact O-CD2 3.38Å
79I97.1Very high94.8Very high18 Ų1834 Ų349%0.09219%0.188CC..SBendtrans-90.2-45.4169.1-58.7170.5000108.5S60 A62 L148 Y149 M153S60-I79 WeakPolarHBondContact O-CB 3.31Å; S60-I79 PolarHBondContact O-N 3.12Å; A62-I79 HydrophobicContact CB-CD1 4.19Å; A62-I79 HydrophobicContact CB-CG1 4.28Å; I79-L148 HydrophobicContact CG2-CD2 4.33Å; I79-L148 WeakPolarHBondContact O-CA 3.47Å; I79-Y149 WeakPolarHBondContact O-CD2 3.3Å; I79-Y149 PolarHBondContact O-N 2.84Å; I79-M153 HydrophobicContact CD1-SD 3.58Å; I79-M153 VanDerWaalsContact CD1-SD 3.58Å; I79-M153 HydrophobicContact CG1-SD 4.06Å
80S97.1Very high94.6Very high13 Ų1338.5 Ų38.59%0.09122%0.216CC..BIsolated β-bridgetrans-72131.5171.2-550000110.4S60 F78 I82 Y149S60-S80 PolarHBondContact N-OG 2.8Å; S60-S80 PolarHBondContact O-N 2.79Å; F78-S80 WeakPolarHBondContact CB-O 3.3Å; S80-I82 PolarHBondContact O-N 2.8Å; S80-Y149 VanDerWaalsContact O-CE2 3.28Å; S80-Y149 WeakPolarHBondContact O-CE2 3.35Å
81K97Very high94.4Very high84 Ų8439.8 Ų39.837%0.36522%0.222SC..  trans-61.3135.7174.9-69.3-171.7171.7175.60110.5P143 S147 L148 Y149K81-P143 HydrophobicContact CB-CB 4.14Å; K81-P143 HydrophobicContact CB-CG 3.65Å; K81-P143 WeakPolarHBondContact O-CG 3.46Å; K81-S147 WeakPolarHBondContact CB-OG 3.05Å; K81-S147 PolarHBondContact N-O 3.14Å; K81-L148 WeakPolarHBondContact CE-O 3.47Å; K81-Y149 VanDerWaalsContact CA-CE2 3.48Å; K81-Y149 HydrophobicContact CB-CE2 4.38Å; K81-Y149 HydrophobicContact CG-CD1 4.03Å; K81-Y149 HydrophobicContact CG-CD2 4.24Å; K81-Y149 HydrophobicContact CG-CE1 4.01Å; K81-Y149 HydrophobicContact CG-CE2 4.25Å; K81-Y149 HydrophobicContact CG-CG 4.15Å
82I97.4Very high94.4Very high1 Ų135.6 Ų35.61%0.00520%0.2CC..  trans-144138.7179.1-169.8174.6000109.7F54 Y59 F78 S80 M84 V87 M132 Y149F54-I82 HydrophobicContact CD1-CD1 3.83Å; F54-I82 HydrophobicContact CD1-CG1 3.98Å; F54-I82 HydrophobicContact CE1-CD1 3.64Å; F54-I82 HydrophobicContact CE1-CG1 3.57Å; Y59-I82 HydrophobicContact CD1-CB 4.02Å; Y59-I82 HydrophobicContact CD1-CD1 3.97Å; Y59-I82 HydrophobicContact CD1-CG1 4.18Å; Y59-I82 HydrophobicContact CE1-CB 3.87Å; Y59-I82 HydrophobicContact CE1-CD1 3.89Å; Y59-I82 HydrophobicContact CE1-CG1 3.77Å; Y59-I82 HydrophobicContact CG-CD1 4.42Å; F78-I82 HydrophobicContact CB-CG2 4.13Å; F78-I82 HydrophobicContact CD1-CB 4.29Å; F78-I82 HydrophobicContact CD1-CD1 4.43Å; F78-I82 HydrophobicContact CD1-CG2 3.64Å; F78-I82 HydrophobicContact CD2-CG2 3.94Å; F78-I82 HydrophobicContact CE1-CB 4.45Å; F78-I82 HydrophobicContact CE1-CD1 3.76Å; F78-I82 HydrophobicContact CE1-CG2 3.93Å; F78-I82 HydrophobicContact CE2-CG2 4.23Å; F78-I82 HydrophobicContact CG-CG2 3.63Å; F78-I82 HydrophobicContact CZ-CD1 3.98Å; F78-I82 HydrophobicContact CZ-CG2 4.2Å; S80-I82 PolarHBondContact O-N 2.8Å; I82-M84 HydrophobicContact CD1-CB 3.93Å; I82-M84 HydrophobicContact CD1-SD 4.24Å; I82-M84 HydrophobicContact CG1-CB 4Å; I82-V87 HydrophobicContact CG2-CB 4.34Å; I82-V87 HydrophobicContact CG2-CG1 3.92Å; I82-V87 HydrophobicContact CG2-CG2 4.23Å; I82-M132 HydrophobicContact CD1-CE 3.62Å; I82-Y149 PolarHBondContact N-OH 3.15Å; I82-Y149 PolarHBondContact O-OH 2.91Å
83N95.8Very high94.4Very high66 Ų6634.3 Ų34.335%0.35320%0.196SC..  trans-96.899.2165.8-75.5-14.4000107.9L140 E141 Q142N83-L140 HydrophobicContact CB-CB 4.23Å; N83-L140 VanDerWaalsContact O-CD1 3.25Å; N83-L140 WeakPolarHBondContact O-CD1 3.47Å; N83-E141 WeakPolarHBondContact CB-O 3.41Å; N83-E141 PolarHBondContact ND2-O 3.31Å; N83-Q142 PolarHBondContact O-NE2 2.57Å
84M93.7Very high94.3Very high10 Ų1033.3 Ų33.35%0.04919%0.189CC..  trans-144136.4179.7-173.8177.974.300110.1F54 F78 I82 G86 V87 M109 I128 I131 M132F54-M84 HydrophobicContact CZ-CB 4.42Å; F78-M84 HydrophobicContact CE2-CE 3.86Å; F78-M84 HydrophobicContact CZ-CE 3.93Å; I82-M84 HydrophobicContact CD1-CB 3.93Å; I82-M84 HydrophobicContact CD1-SD 4.24Å; I82-M84 HydrophobicContact CG1-CB 4Å; M84-G86 PolarHBondContact O-N 3.39Å; M84-V87 HydrophobicContact CB-CG2 4.05Å; M84-V87 HydrophobicContact CE-CG2 3.41Å; M84-V87 VanDerWaalsContact CE-CG2 3.41Å; M84-V87 WeakPolarHBondContact O-CB 3.18Å; M84-V87 PolarHBondContact O-N 2.95Å; M84-M109 HydrophobicContact CE-CE 4.36Å; M84-I128 HydrophobicContact CE-CG2 4.36Å; M84-I131 HydrophobicContact CE-CG2 4.42Å; M84-I131 HydrophobicContact CG-CG2 4.29Å; M84-I131 HydrophobicContact SD-CG2 3.94Å; M84-M132 HydrophobicContact SD-CG 3.61Å
85N91.1Very high93.7Very high51 Ų5138.1 Ų38.127%0.27321%0.207SC..THydrogen-bonded Turntrans-57.2134.3173-72-58.9000110.5Y108 N137N85-Y108 HydrophobicContact CB-CD1 3.92Å; N85-Y108 HydrophobicContact CB-CE1 3.95Å; N85-Y108 HydrophobicContact CB-CG 4.43Å; N85-N137 WeakPolarHBondContact CB-OD1 3.39Å; N85-N137 PolarHBondContact N-OD1 3.35Å; N85-N137 PolarHBondContact ND2-OD1 3.04Å
86G89.3Confident92.9Very high16 Ų1640 Ų4017%0.16521%0.208CC..THydrogen-bonded Turntrans91-8.5-174.700000114.6M84 R95M84-G86 PolarHBondContact O-N 3.39Å; G86-R95 PolarHBondContact O-N 2.8Å
87V92.6Very high91.5Very high16 Ų1646.6 Ų46.610%0.09724%0.239CC..BIsolated β-bridgetrans-103.5133.9174-173.80000110F78 I82 M84 S89 V94F78-V87 HydrophobicContact CD2-CG1 3.97Å; F78-V87 HydrophobicContact CD2-CG2 3.82Å; F78-V87 HydrophobicContact CE2-CG2 3.63Å; I82-V87 HydrophobicContact CG2-CB 4.34Å; I82-V87 HydrophobicContact CG2-CG1 3.92Å; I82-V87 HydrophobicContact CG2-CG2 4.23Å; M84-V87 HydrophobicContact CB-CG2 4.05Å; M84-V87 HydrophobicContact CE-CG2 3.41Å; M84-V87 VanDerWaalsContact CE-CG2 3.41Å; M84-V87 WeakPolarHBondContact O-CB 3.18Å; M84-V87 PolarHBondContact O-N 2.95Å; V87-S89 PolarHBondContact O-N 3.26Å; V87-V94 HydrophobicContact CG2-CG2 4.42Å
88N91.8Very high89.4Confident42 Ų4248.6 Ų48.623%0.22525%0.251CS..  trans-71.5121.4171.7178.5-45.9000109.9T90 N91 G92 L93N88-T90 PolarHBondContact O-N 2.84Å; N88-T90 WeakPolarHBondContact OD1-CA 3.41Å; N88-T90 WeakPolarHBondContact OD1-CB 3.27Å; N88-T90 PolarHBondContact OD1-N 2.86Å; N88-N91 WeakPolarHBondContact CB-OD1 3.42Å; N88-N91 PolarHBondContact OD1-N 2.89Å; N88-N91 PolarHBondContact OD1-OD1 2.98Å; N88-G92 WeakPolarHBondContact O-CA 3.33Å; N88-G92 PolarHBondContact O-N 2.91Å; N88-L93 HydrophobicContact CB-CB 4.38Å; N88-L93 PolarHBondContact N-O 3.49Å
89S91.8Very high87.1Confident89 Ų8950.3 Ų50.362%0.62226%0.263SS*.THydrogen-bonded Turntrans-69.9-13.2-175.155.80000114.7V87 Y149V87-S89 PolarHBondContact O-N 3.26Å; S89-Y149 WeakPolarHBondContact O-CE1 3.26Å
90T92.3Very high84.6Confident101 Ų10161.4 Ų61.462%0.6230%0.304SS*.THydrogen-bonded Turntrans-93.7-36.8179.1-52.10000112.5N88 Y149N88-T90 PolarHBondContact O-N 2.84Å; N88-T90 WeakPolarHBondContact OD1-CA 3.41Å; N88-T90 WeakPolarHBondContact OD1-CB 3.27Å; N88-T90 PolarHBondContact OD1-N 2.86Å; T90-Y149 WeakPolarHBondContact O-CD1 3.25Å
91N92.7Very high82.5Confident34 Ų3465.8 Ų65.818%0.18234%0.335CS..THydrogen-bonded Turntrans-128.2-1.8-172.467.48.5000116R77 N88 L93R77-N91 WeakPolarHBondContact CD-O 3.31Å; R77-N91 WeakPolarHBondContact CG-O 3.46Å; N88-N91 WeakPolarHBondContact CB-OD1 3.42Å; N88-N91 PolarHBondContact OD1-N 2.89Å; N88-N91 PolarHBondContact OD1-OD1 2.98Å; N91-L93 PolarHBondContact O-N 2.79Å; N91-L93 VanDerWaalsContact OD1-CB 3.26Å; N91-L93 WeakPolarHBondContact OD1-CB 3.48Å; N91-L93 PolarHBondContact OD1-N 3.2Å
92G94.2Very high80.3Confident0 Ų066.3 Ų66.30%034%0.341CS..  trans75.82.1178.600000114.9R77 F78 N88 V94R77-G92 CarbonylContact C-O 3.59Å; R77-G92 WeakPolarHBondContact CA-O 3.48Å; F78-G92 PolarHBondContact N-O 2.8Å; N88-G92 WeakPolarHBondContact O-CA 3.33Å; N88-G92 PolarHBondContact O-N 2.91Å; G92-V94 PolarHBondContact O-N 3.43Å
93L93.9Very high78.1Confident68 Ų6876.4 Ų76.436%0.35639%0.388SS..BIsolated β-bridgetrans-65.9129.7-178.4-171.470.7000110.7T75 R77 N88 N91T75-L93 HydrophobicContact CG2-CD1 3.87Å; R77-L93 HydrophobicContact CB-CD1 4.49Å; N88-L93 HydrophobicContact CB-CB 4.38Å; N88-L93 PolarHBondContact N-O 3.49Å; N91-L93 PolarHBondContact O-N 2.79Å; N91-L93 VanDerWaalsContact OD1-CB 3.26Å; N91-L93 WeakPolarHBondContact OD1-CB 3.48Å; N91-L93 PolarHBondContact OD1-N 3.2Å
94V92.6Very high76Confident4 Ų476 Ų762%0.02439%0.388CS..BIsolated β-bridgetrans-81124.5173.8179.60000109.2V76 F78 V87 G92 R96 M109 L112V76-V94 HydrophobicContact CB-CB 4.01Å; V76-V94 HydrophobicContact CB-CG2 3.94Å; V76-V94 HydrophobicContact CG1-CB 4.35Å; V76-V94 HydrophobicContact CG1-CG2 3.74Å; V76-V94 WeakPolarHBondContact O-CB 3.26Å; V76-V94 PolarHBondContact O-N 2.74Å; F78-V94 HydrophobicContact CD2-CG2 3.94Å; F78-V94 HydrophobicContact CE2-CG2 3.93Å; V87-V94 HydrophobicContact CG2-CG2 4.42Å; G92-V94 PolarHBondContact O-N 3.43Å; V94-R96 PolarHBondContact O-N 2.97Å; V94-M109 HydrophobicContact CG1-CE 3.3Å; V94-M109 HydrophobicContact CG1-CG 3.89Å; V94-M109 HydrophobicContact CG1-SD 4.21Å; V94-L112 HydrophobicContact CB-CD1 4.44Å; V94-L112 HydrophobicContact CG1-CD1 3.73Å
95R84.8Confident74.1Confident102 Ų10279.6 Ų79.639%0.38541%0.407SS..PPolyproline II helixtrans-72.6121.2-179.7-62.8-178.3-178.9-141.40.7110.1G86 C99G86-R95 PolarHBondContact O-N 2.8Å; R95-C99 VanDerWaalsContact NH1-CB 3.35Å; R95-C99 PolarHBondContact NH1-SG 2.9Å
96R77.7Confident72.2Confident93 Ų9380.5 Ų80.535%0.35142%0.418SS..  trans-76.9-34.4173.3-60.5-169.1-65.1-177.20.8113V94 L112 S113V94-R96 PolarHBondContact O-N 2.97Å; R96-L112 HydrophobicContact CB-CB 4.3Å; R96-L112 HydrophobicContact CG-CB 4.17Å; R96-L112 HydrophobicContact CG-CD1 4.24Å; R96-S113 VanDerWaalsContact O-CA 3.3Å; R96-S113 WeakPolarHBondContact O-CA 3.29Å; R96-S113 WeakPolarHBondContact O-CB 3.31Å
97H65.5Low70.6Confident139 Ų13986 Ų8664%0.64443%0.433SS*.SBendtrans-109146.7-175.6-64.3-72.1000111.3C99H97-C99 PolarHBondContact O-N 3.47Å; H97-C99 VanDerWaalsContact O-N 3.09Å
98L52Low69Low73 Ų7386.7 Ų86.738%0.38244%0.435SS..  trans-52116.5165.4-57.2178.7000108W100 S106L98-W100 VanDerWaalsContact C-N 3.27Å; L98-W100 PolarHBondContact O-N 2.86Å; L98-S106 WeakPolarHBondContact CD1-OG 3.31Å
99C48.8Very low67.9Low37 Ų3784.9 Ų84.925%0.2543%0.425CS..  trans-69.395.5169.3-174.70000106.5R95 H97 S101 L102R95-C99 VanDerWaalsContact NH1-CB 3.35Å; R95-C99 PolarHBondContact NH1-SG 2.9Å; H97-C99 PolarHBondContact O-N 3.47Å; H97-C99 VanDerWaalsContact O-N 3.09Å; C99-S101 PolarHBondContact O-N 2.94Å; C99-S101 PolarHBondContact SG-OG 2.93Å; C99-L102 PolarHBondContact O-N 2.78Å; C99-L102 VanDerWaalsContact O-N 3.07Å
100W45.2Very low67Low251 Ų25182.6 Ų82.695%0.95141%0.407SS*.THydrogen-bonded Turntrans-53.1-23-178-112.267.6000113.3L98L98-W100 VanDerWaalsContact C-N 3.27Å; L98-W100 PolarHBondContact O-N 2.86Å
101S53.2Low66.6Low105 Ų10578.4 Ų78.473%0.73438%0.381SS*.THydrogen-bonded Turntrans-86.5-9.3-177.169.20000114.9C99C99-S101 PolarHBondContact O-N 2.94Å; C99-S101 PolarHBondContact SG-OG 2.93Å
102L50.7Low66.2Low95 Ų9577 Ų7750%0.49737%0.373SS..SBendtrans-117.5130172.8-63.1169000105.5C99 V104C99-L102 PolarHBondContact O-N 2.78Å; C99-L102 VanDerWaalsContact O-N 3.07Å; L102-V104 HydrophobicContact CB-CB 4.38Å; L102-V104 HydrophobicContact CB-CG2 3.58Å; L102-V104 PolarHBondContact O-N 3.49Å
103Q49.8Very low65.8Low213 Ų21379.1 Ų79.1100%0.99539%0.388SS*.  trans-66.556.3171.8-66.8174.7-13.400110.4
104V53.2Low65.5Low58 Ų5881.8 Ų81.835%0.35240%0.399SS..  trans-94.7103.8178.8171.80000103.7L102 Y108L102-V104 HydrophobicContact CB-CB 4.38Å; L102-V104 HydrophobicContact CB-CG2 3.58Å; L102-V104 PolarHBondContact O-N 3.49Å; V104-Y108 HydrophobicContact CG1-CD2 3.33Å; V104-Y108 HydrophobicContact CG1-CE2 3.67Å; V104-Y108 HydrophobicContact CG1-CG 4.28Å
105D52.9Low65.4Low84 Ų8483 Ų8345%0.44940%0.403SS..  trans-36.7141.8-178.7-96.3-25.1000112.1R107 Y108D105-R107 HydrophobicContact CB-CG 4.41Å; D105-R107 PolarHBondContact O-N 2.61Å; D105-R107 IonicContact OD2-CZ 2.8Å; D105-R107 IonicContact OD2-NE 3.73Å; D105-R107 PolarHBondContact OD2-NE 2.89Å; D105-R107 IonicContact OD2-NH2 3.86Å; D105-R107 PolarHBondContact OD2-NH2 3.2Å; D105-Y108 HydrophobicContact CB-CD2 4.5Å; D105-Y108 HydrophobicContact CB-CE2 3.88Å; D105-Y108 WeakPolarHBondContact O-CD2 3.33Å
106S50.6Low65.8Low70 Ų7083.1 Ų83.149%0.4941%0.408SS..THydrogen-bonded Turntrans-61.313.1-179.9-173.50000115.6L98L98-S106 WeakPolarHBondContact CD1-OG 3.31Å
107R57Low66.5Low131 Ų13183.7 Ų83.749%0.49441%0.413SS..THydrogen-bonded Turntrans-99.2-9.8-171.5-60.4-173.7-73.3152.94.2113.6D105 E136D105-R107 HydrophobicContact CB-CG 4.41Å; D105-R107 PolarHBondContact O-N 2.61Å; D105-R107 IonicContact OD2-CZ 2.8Å; D105-R107 IonicContact OD2-NE 3.73Å; D105-R107 PolarHBondContact OD2-NE 2.89Å; D105-R107 IonicContact OD2-NH2 3.86Å; D105-R107 PolarHBondContact OD2-NH2 3.2Å; R107-E136 IonicContact NH2-OE1 3.34Å
108Y59.8Low67.8Low32 Ų3281.8 Ų81.813%0.12541%0.407CS..THydrogen-bonded Turntrans-91.1115.9-176.7-54.1-75.4000110.9N85 V104 D105 F134 E136N85-Y108 HydrophobicContact CB-CD1 3.92Å; N85-Y108 HydrophobicContact CB-CE1 3.95Å; N85-Y108 HydrophobicContact CB-CG 4.43Å; V104-Y108 HydrophobicContact CG1-CD2 3.33Å; V104-Y108 HydrophobicContact CG1-CE2 3.67Å; V104-Y108 HydrophobicContact CG1-CG 4.28Å; D105-Y108 HydrophobicContact CB-CD2 4.5Å; D105-Y108 HydrophobicContact CB-CE2 3.88Å; D105-Y108 WeakPolarHBondContact O-CD2 3.33Å; Y108-F134 HydrophobicContact CD1-CD2 4.21Å; Y108-F134 HydrophobicContact CD1-CE2 4.49Å; Y108-F134 HydrophobicContact CE1-CD2 4.09Å; Y108-E136 WeakPolarHBondContact OH-CG 3.16Å
109M66.8Low69.9Low3 Ų381.5 Ų81.52%0.01540%0.402CS..THydrogen-bonded Turntrans62.949.9179.6-146.469.272.300115.1M84 V94 I111 L112 S113 E127 I128 I131M84-M109 HydrophobicContact CE-CE 4.36Å; V94-M109 HydrophobicContact CG1-CE 3.3Å; V94-M109 HydrophobicContact CG1-CG 3.89Å; V94-M109 HydrophobicContact CG1-SD 4.21Å; M109-I111 HydrophobicContact CG-CG2 4.42Å; M109-I111 PolarHBondContact O-N 3.39Å; M109-I111 VanDerWaalsContact O-N 3.12Å; M109-I111 HydrophobicContact SD-CG2 4.38Å; M109-L112 HydrophobicContact CG-CB 4.06Å; M109-L112 HydrophobicContact CG-CD1 3.65Å; M109-L112 HydrophobicContact CG-CG 3.74Å; M109-L112 PolarHBondContact O-N 2.79Å; M109-L112 VanDerWaalsContact O-N 3.17Å; M109-S113 PolarHBondContact O-N 3.09Å; M109-E127 HydrophobicContact SD-CG 4.18Å; M109-I128 HydrophobicContact CE-CD1 4.41Å; M109-I128 HydrophobicContact CE-CG1 3.55Å; M109-I128 HydrophobicContact SD-CG1 3.83Å; M109-I131 HydrophobicContact CB-CD1 4.19Å; M109-I131 HydrophobicContact CE-CD1 3.76Å; M109-I131 HydrophobicContact CG-CD1 4.48Å; M109-I131 HydrophobicContact SD-CD1 3.51Å; M109-I131 VanDerWaalsContact SD-CD1 3.51Å
110T74.5Confident72.2Confident42 Ų4280.6 Ų80.626%0.25840%0.395SS..Hα-helixtrans-54.9-34.7179.646.40000112L112 S113 Q114 E127T110-L112 VanDerWaalsContact C-N 3.35Å; T110-L112 PolarHBondContact O-N 3.28Å; T110-S113 WeakPolarHBondContact CA-OG 3.35Å; T110-S113 PolarHBondContact O-N 2.96Å; T110-S113 PolarHBondContact O-OG 2.86Å; T110-Q114 WeakPolarHBondContact O-CB 3.49Å; T110-Q114 PolarHBondContact O-N 2.8Å; T110-E127 PolarHBondContact OG1-OE1 3.01Å
111I82.5Confident74.6Confident12 Ų1268.6 Ų68.66%0.06235%0.35CS..Hα-helixtrans-60.5-38-178.6-158.9175.3000113.9M109 W115 Y119 H123 V124 E127M109-I111 HydrophobicContact CG-CG2 4.42Å; M109-I111 PolarHBondContact O-N 3.39Å; M109-I111 VanDerWaalsContact O-N 3.12Å; M109-I111 HydrophobicContact SD-CG2 4.38Å; I111-W115 VanDerWaalsContact O-CA 3.22Å; I111-W115 WeakPolarHBondContact O-CA 3.28Å; I111-W115 PolarHBondContact O-N 3.49Å; I111-Y119 HydrophobicContact CD1-CD1 4.33Å; I111-Y119 HydrophobicContact CD1-CD2 4.03Å; I111-Y119 HydrophobicContact CD1-CG 3.94Å; I111-Y119 HydrophobicContact CG1-CD1 4.46Å; I111-Y119 HydrophobicContact CG1-CD2 3.39Å; I111-Y119 HydrophobicContact CG1-CE2 3.68Å; I111-Y119 HydrophobicContact CG1-CG 3.85Å; I111-H123 VanDerWaalsContact CD1-C 3.45Å; I111-H123 HydrophobicContact CD1-CB 3.37Å; I111-H123 WeakPolarHBondContact CD1-O 3.26Å; I111-V124 HydrophobicContact CD1-CG2 4.31Å; I111-V124 HydrophobicContact CG2-CG2 4.47Å; I111-E127 HydrophobicContact CB-CB 4.38Å; I111-E127 HydrophobicContact CB-CG 4.06Å; I111-E127 HydrophobicContact CG2-CB 3.94Å; I111-E127 HydrophobicContact CG2-CG 3.69Å
112L84.8Confident76.6Confident5 Ų566.9 Ų66.93%0.02633%0.327CS..Hα-helixtrans-81.4-32.7178.8-63.7-178.3000111.5P73 V76 V94 R96 M109 T110 V124P73-L112 HydrophobicContact CB-CD2 4.08Å; V76-L112 HydrophobicContact CG2-CD1 4.08Å; V76-L112 HydrophobicContact CG2-CD2 4.33Å; V94-L112 HydrophobicContact CB-CD1 4.44Å; V94-L112 HydrophobicContact CG1-CD1 3.73Å; R96-L112 HydrophobicContact CB-CB 4.3Å; R96-L112 HydrophobicContact CG-CB 4.17Å; R96-L112 HydrophobicContact CG-CD1 4.24Å; M109-L112 HydrophobicContact CG-CB 4.06Å; M109-L112 HydrophobicContact CG-CD1 3.65Å; M109-L112 HydrophobicContact CG-CG 3.74Å; M109-L112 PolarHBondContact O-N 2.79Å; M109-L112 VanDerWaalsContact O-N 3.17Å; T110-L112 VanDerWaalsContact C-N 3.35Å; T110-L112 PolarHBondContact O-N 3.28Å; L112-V124 HydrophobicContact CD2-CG2 4.15Å
113S85.1Confident78.8Confident44 Ų4465.6 Ų65.631%0.30832%0.318SS..Hα-helixtrans-77.4-29.5179.9710000113.9R96 M109 T110R96-S113 VanDerWaalsContact O-CA 3.3Å; R96-S113 WeakPolarHBondContact O-CA 3.29Å; R96-S113 WeakPolarHBondContact O-CB 3.31Å; M109-S113 PolarHBondContact O-N 3.09Å; T110-S113 WeakPolarHBondContact CA-OG 3.35Å; T110-S113 PolarHBondContact O-N 2.96Å; T110-S113 PolarHBondContact O-OG 2.86Å
114Q87.5Confident80.9Confident124 Ų12455.5 Ų55.558%0.57927%0.271SS*.THydrogen-bonded Turntrans-120.540.5-179.1-62.4-177.1-19.900109.9T110 Q116T110-Q114 WeakPolarHBondContact O-CB 3.49Å; T110-Q114 PolarHBondContact O-N 2.8Å; Q114-Q116 PolarHBondContact O-N 3.11Å
115W92.1Very high83Confident30 Ų3052.7 Ų52.711%0.11425%0.254CS..  trans-52.7134.8-175.2-178.9-102.7000112.1Y69 P70 E72 P73 P74 I111 Y119 V124Y69-W115 HydrophobicContact CD2-CZ2 4.25Å; Y69-W115 AromaticContact CE2-CH2 3.86Å; Y69-W115 HydrophobicContact CE2-CH2 3.86Å; Y69-W115 AromaticContact CE2-CZ2 3.67Å; Y69-W115 HydrophobicContact CE2-CZ2 3.67Å; P70-W115 HydrophobicContact CB-CZ2 4.39Å; P70-W115 PolarHBondContact O-NE1 3.05Å; E72-W115 PolarHBondContact O-NE1 3.33Å; P73-W115 HydrophobicContact CB-CB 3.83Å; P73-W115 HydrophobicContact CB-CD2 3.58Å; P73-W115 HydrophobicContact CB-CE3 3.78Å; P73-W115 HydrophobicContact CB-CG 3.59Å; P73-W115 HydrophobicContact CG-CB 3.98Å; P73-W115 HydrophobicContact CG-CG 4.06Å; P74-W115 HydrophobicContact CG-CH2 4.44Å; I111-W115 VanDerWaalsContact O-CA 3.22Å; I111-W115 WeakPolarHBondContact O-CA 3.28Å; I111-W115 PolarHBondContact O-N 3.49Å; W115-Y119 HydrophobicContact CD2-CD2 4.34Å; W115-Y119 AromaticContact CE3-CD2 3.93Å; W115-Y119 HydrophobicContact CE3-CD2 3.93Å; W115-Y119 HydrophobicContact CE3-CG 4.42Å; W115-Y119 VanDerWaalsContact CZ3-CB 3.44Å; W115-Y119 HydrophobicContact CZ3-CD2 4.31Å; W115-Y119 HydrophobicContact CZ3-CG 4.38Å; W115-V124 HydrophobicContact CZ3-CG2 3.86Å
116Q92.5Very high84.9Confident104 Ų10452.3 Ų52.349%0.48625%0.249SC..  trans-122141173-59-63.5-33.500108.1Q114 N118 Y119Q114-Q116 PolarHBondContact O-N 3.11Å; Q116-N118 WeakPolarHBondContact CB-OD1 3.39Å; Q116-N118 PolarHBondContact O-N 2.93Å; Q116-Y119 HydrophobicContact CB-CD2 3.91Å; Q116-Y119 HydrophobicContact CB-CE1 4.48Å; Q116-Y119 HydrophobicContact CB-CE2 3.74Å; Q116-Y119 HydrophobicContact CB-CG 4.34Å; Q116-Y119 HydrophobicContact CG-CD2 4.4Å; Q116-Y119 HydrophobicContact CG-CE2 3.74Å; Q116-Y119 VanDerWaalsContact N-CD2 3.26Å; Q116-Y119 VanDerWaalsContact O-CB 3.31Å; Q116-Y119 WeakPolarHBondContact O-CB 3.34Å; Q116-Y119 PolarHBondContact O-N 3.01Å
117K92.5Very high86.9Confident105 Ų10550 Ų5046%0.45723%0.231SC..THydrogen-bonded Turntrans-63.6-9.2-175.568.5178.6-176.6177.30116R10 P70R10-K117 PolarHBondContact NH1-O 3.13Å; R10-K117 PolarHBondContact NH2-O 2.83Å; P70-K117 VanDerWaalsContact O-CA 3.28Å; P70-K117 WeakPolarHBondContact O-CA 3.39Å; P70-K117 WeakPolarHBondContact O-CB 3.41Å
118N93.5Very high88.7Confident99 Ų9943.8 Ų43.853%0.52921%0.208SC..THydrogen-bonded Turntrans-91.2-7.1172.766.5-55.3000113.1Q116Q116-N118 WeakPolarHBondContact CB-OD1 3.39Å; Q116-N118 PolarHBondContact O-N 2.93Å
119Y95.5Very high90.4Very high68 Ų6844.9 Ų44.927%0.26721%0.211SC..  trans-71.5156.8167.8-61.7-29.4000110.8I111 W115 Q116I111-Y119 HydrophobicContact CD1-CD1 4.33Å; I111-Y119 HydrophobicContact CD1-CD2 4.03Å; I111-Y119 HydrophobicContact CD1-CG 3.94Å; I111-Y119 HydrophobicContact CG1-CD1 4.46Å; I111-Y119 HydrophobicContact CG1-CD2 3.39Å; I111-Y119 HydrophobicContact CG1-CE2 3.68Å; I111-Y119 HydrophobicContact CG1-CG 3.85Å; W115-Y119 HydrophobicContact CD2-CD2 4.34Å; W115-Y119 AromaticContact CE3-CD2 3.93Å; W115-Y119 HydrophobicContact CE3-CD2 3.93Å; W115-Y119 HydrophobicContact CE3-CG 4.42Å; W115-Y119 VanDerWaalsContact CZ3-CB 3.44Å; W115-Y119 HydrophobicContact CZ3-CD2 4.31Å; W115-Y119 HydrophobicContact CZ3-CG 4.38Å; Q116-Y119 HydrophobicContact CB-CD2 3.91Å; Q116-Y119 HydrophobicContact CB-CE1 4.48Å; Q116-Y119 HydrophobicContact CB-CE2 3.74Å; Q116-Y119 HydrophobicContact CB-CG 4.34Å; Q116-Y119 HydrophobicContact CG-CD2 4.4Å; Q116-Y119 HydrophobicContact CG-CE2 3.74Å; Q116-Y119 VanDerWaalsContact N-CD2 3.26Å; Q116-Y119 VanDerWaalsContact O-CB 3.31Å; Q116-Y119 WeakPolarHBondContact O-CB 3.34Å; Q116-Y119 PolarHBondContact O-N 3.01Å
120T96.1Very high91.7Very high17 Ų1750.2 Ų50.210%0.10423%0.232CC..  trans-139.8171.4-17362.80000109.7E14 Y69 R122 H123 V124E14-T120 HydrophobicContact CG-CG2 4.21Å; E14-T120 VanDerWaalsContact OE2-CB 3.27Å; E14-T120 WeakPolarHBondContact OE2-CB 3.46Å; Y69-T120 WeakPolarHBondContact OH-CA 3.48Å; T120-R122 PolarHBondContact O-N 2.82Å; T120-H123 PolarHBondContact N-ND1 3.49Å; T120-H123 VanDerWaalsContact N-ND1 3.2Å; T120-H123 PolarHBondContact O-N 2.83Å; T120-H123 VanDerWaalsContact O-N 3.09Å; T120-H123 PolarHBondContact OG1-ND1 3.03Å; T120-V124 PolarHBondContact O-N 2.96Å; T120-V124 VanDerWaalsContact O-N 3.17Å
121I96.6Very high92.5Very high0 Ų048.2 Ų48.20%022%0.219CC..Hα-helixtrans-51.2-43.9171.7-68.5169.4000110.8E14 W29 W42 I63 H123 V124 L125E14-I121 WeakPolarHBondContact OE2-CB 3.31Å; E14-I121 WeakPolarHBondContact OE2-CG1 3.3Å; E14-I121 PolarHBondContact OE2-N 2.91Å; W29-I121 HydrophobicContact CB-CG2 3.67Å; W29-I121 HydrophobicContact CD2-CG2 4.08Å; W29-I121 HydrophobicContact CG-CB 4.41Å; W29-I121 HydrophobicContact CG-CG2 3.54Å; W42-I121 HydrophobicContact CB-CD1 4.33Å; W42-I121 HydrophobicContact CD2-CD1 3.29Å; W42-I121 HydrophobicContact CE3-CD1 3.59Å; W42-I121 HydrophobicContact CG-CD1 3.63Å; W42-I121 HydrophobicContact CH2-CD1 4.19Å; W42-I121 HydrophobicContact CZ2-CD1 3.98Å; W42-I121 HydrophobicContact CZ3-CD1 4.03Å; I63-I121 HydrophobicContact CD1-CG2 4.03Å; I63-I121 HydrophobicContact CG2-CG1 4.35Å; I121-H123 PolarHBondContact O-N 2.81Å; I121-V124 WeakPolarHBondContact O-CB 3.36Å; I121-V124 PolarHBondContact O-N 3.36Å; I121-V124 VanDerWaalsContact O-N 3.15Å; I121-L125 HydrophobicContact CG2-CD1 3.92Å; I121-L125 HydrophobicContact CG2-CG 4.35Å; I121-L125 WeakPolarHBondContact O-CG 3.25Å; I121-L125 PolarHBondContact O-N 3.06Å
122R95.7Very high93.1Very high69 Ų6947.7 Ų47.726%0.2622%0.216SC..Hα-helixtrans-52.4-52.9175.2178.3-179.3170.2161.82.7112.3E17 I27 W29 T120 V124 L125 E126E17-R122 WeakPolarHBondContact OE1-CD 3.28Å; E17-R122 IonicContact OE1-CZ 2.83Å; E17-R122 IonicContact OE1-NE 3.94Å; E17-R122 IonicContact OE1-NH1 3.6Å; E17-R122 PolarHBondContact OE1-NH1 2.82Å; I27-R122 HydrophobicContact CD1-CG 4.05Å; W29-R122 HydrophobicContact CH2-CB 3.58Å; W29-R122 HydrophobicContact CH2-CG 3.78Å; W29-R122 HydrophobicContact CZ2-CB 3.92Å; W29-R122 HydrophobicContact CZ3-CB 3.98Å; W29-R122 HydrophobicContact CZ3-CG 4.08Å; T120-R122 PolarHBondContact O-N 2.82Å; R122-V124 PolarHBondContact O-N 3.33Å; R122-L125 PolarHBondContact O-N 3.27Å; R122-L125 VanDerWaalsContact O-N 3.12Å; R122-E126 HydrophobicContact CG-CG 4.28Å; R122-E126 IonicContact CZ-OE1 2.82Å; R122-E126 IonicContact NE-OE1 2.79Å; R122-E126 PolarHBondContact NE-OE1 3.41Å; R122-E126 IonicContact NH2-OE1 3.03Å; R122-E126 PolarHBondContact NH2-OE1 2.81Å; R122-E126 VanDerWaalsContact NH2-OE1 3.14Å; R122-E126 WeakPolarHBondContact O-CG 3.29Å; R122-E126 PolarHBondContact O-N 2.87Å
123H95.1Very high93.5Very high68 Ų6849.8 Ų49.832%0.31523%0.232SC..Hα-helixtrans-61.2-36.3-178.2-63.998.3000111.6I111 T120 I121 E127I111-H123 VanDerWaalsContact CD1-C 3.45Å; I111-H123 HydrophobicContact CD1-CB 3.37Å; I111-H123 WeakPolarHBondContact CD1-O 3.26Å; T120-H123 PolarHBondContact N-ND1 3.49Å; T120-H123 VanDerWaalsContact N-ND1 3.2Å; T120-H123 PolarHBondContact O-N 2.83Å; T120-H123 VanDerWaalsContact O-N 3.09Å; T120-H123 PolarHBondContact OG1-ND1 3.03Å; I121-H123 PolarHBondContact O-N 2.81Å; H123-E127 VanDerWaalsContact O-CB 3.26Å; H123-E127 WeakPolarHBondContact O-CB 3.14Å; H123-E127 PolarHBondContact O-N 2.97Å
124V95.4Very high93.8Very high0 Ų049.6 Ų49.60%023%0.225CC..Hα-helixtrans-62.6-45.7175.3173.30000110.9I63 P74 V76 I111 L112 W115 T120 I121 R122 E127 I128I63-V124 HydrophobicContact CD1-CG1 4.2Å; P74-V124 HydrophobicContact CG-CG2 4.33Å; V76-V124 HydrophobicContact CG2-CG1 3.76Å; I111-V124 HydrophobicContact CD1-CG2 4.31Å; I111-V124 HydrophobicContact CG2-CG2 4.47Å; L112-V124 HydrophobicContact CD2-CG2 4.15Å; W115-V124 HydrophobicContact CZ3-CG2 3.86Å; T120-V124 PolarHBondContact O-N 2.96Å; T120-V124 VanDerWaalsContact O-N 3.17Å; I121-V124 WeakPolarHBondContact O-CB 3.36Å; I121-V124 PolarHBondContact O-N 3.36Å; I121-V124 VanDerWaalsContact O-N 3.15Å; R122-V124 PolarHBondContact O-N 3.33Å; V124-E127 PolarHBondContact O-N 3.47Å; V124-I128 HydrophobicContact CG1-CD1 3.97Å; V124-I128 VanDerWaalsContact O-CG1 3.31Å; V124-I128 WeakPolarHBondContact O-CG1 3.28Å; V124-I128 PolarHBondContact O-N 3.22Å
125L95.8Very high94Very high0 Ų051.4 Ų51.40%023%0.231CC..Hα-helixtrans-69.1-40.8-180-62.5172.9000112.4I27 W29 C44 V46 L61 I63 I121 R122 E127 I128 R129I27-L125 HydrophobicContact CB-CB 4.03Å; I27-L125 HydrophobicContact CB-CD1 4.41Å; I27-L125 HydrophobicContact CD1-CB 3.88Å; I27-L125 HydrophobicContact CG2-CB 3.95Å; W29-L125 HydrophobicContact CB-CD1 3.99Å; W29-L125 HydrophobicContact CD2-CD1 4.28Å; W29-L125 HydrophobicContact CE3-CD1 3.74Å; W29-L125 HydrophobicContact CG-CD1 4.41Å; C44-L125 HydrophobicContact CB-CD1 3.93Å; C44-L125 HydrophobicContact CB-CD2 3.68Å; C44-L125 HydrophobicContact CB-CG 4.43Å; V46-L125 HydrophobicContact CG2-CB 4.24Å; V46-L125 HydrophobicContact CG2-CD2 3.78Å; L61-L125 HydrophobicContact CD1-CD2 4.36Å; I63-L125 HydrophobicContact CD1-CD2 4.09Å; I63-L125 HydrophobicContact CD1-CG 4.48Å; I121-L125 HydrophobicContact CG2-CD1 3.92Å; I121-L125 HydrophobicContact CG2-CG 4.35Å; I121-L125 WeakPolarHBondContact O-CG 3.25Å; I121-L125 PolarHBondContact O-N 3.06Å; R122-L125 PolarHBondContact O-N 3.27Å; R122-L125 VanDerWaalsContact O-N 3.12Å; L125-E127 VanDerWaalsContact C-N 3.31Å; L125-E127 PolarHBondContact O-N 3.32Å; L125-I128 PolarHBondContact O-N 2.99Å; L125-R129 WeakPolarHBondContact O-CB 3.48Å; L125-R129 PolarHBondContact O-N 3.45Å
126E94.4Very high93.9Very high75 Ų7553.5 Ų53.535%0.3524%0.242SC..Hα-helixtrans-60-42.8173.6-70.9177.7165.100110.8I27 R122 R129 R130I27-E126 HydrophobicContact CD1-CG 3.54Å; R122-E126 HydrophobicContact CG-CG 4.28Å; R122-E126 IonicContact CZ-OE1 2.82Å; R122-E126 IonicContact NE-OE1 2.79Å; R122-E126 PolarHBondContact NE-OE1 3.41Å; R122-E126 IonicContact NH2-OE1 3.03Å; R122-E126 PolarHBondContact NH2-OE1 2.81Å; R122-E126 VanDerWaalsContact NH2-OE1 3.14Å; R122-E126 WeakPolarHBondContact O-CG 3.29Å; R122-E126 PolarHBondContact O-N 2.87Å; E126-R129 PolarHBondContact O-N 3.33Å; E126-R130 WeakPolarHBondContact O-CB 3.22Å; E126-R130 PolarHBondContact O-N 3.05Å
127E92.7Very high93.9Very high22 Ų2248.5 Ų48.510%0.10322%0.219CC..Hα-helixtrans-67.2-43.3178.3-179.666.2176.600112.3M109 T110 I111 H123 V124 L125 R129 R130 I131M109-E127 HydrophobicContact SD-CG 4.18Å; T110-E127 PolarHBondContact OG1-OE1 3.01Å; I111-E127 HydrophobicContact CB-CB 4.38Å; I111-E127 HydrophobicContact CB-CG 4.06Å; I111-E127 HydrophobicContact CG2-CB 3.94Å; I111-E127 HydrophobicContact CG2-CG 3.69Å; H123-E127 VanDerWaalsContact O-CB 3.26Å; H123-E127 WeakPolarHBondContact O-CB 3.14Å; H123-E127 PolarHBondContact O-N 2.97Å; V124-E127 PolarHBondContact O-N 3.47Å; L125-E127 VanDerWaalsContact C-N 3.31Å; L125-E127 PolarHBondContact O-N 3.32Å; E127-R129 VanDerWaalsContact C-N 3.31Å; E127-R129 PolarHBondContact O-N 3.32Å; E127-R130 WeakPolarHBondContact O-CB 3.31Å; E127-R130 PolarHBondContact O-N 2.71Å; E127-R130 IonicContact OE1-CZ 2.76Å; E127-R130 IonicContact OE1-NE 3.06Å; E127-R130 IonicContact OE1-NH2 3.29Å; E127-R130 PolarHBondContact OE1-NH2 3.25Å; E127-R130 IonicContact OE2-CZ 3.45Å; E127-R130 VanDerWaalsContact OE2-CZ 3.29Å; E127-R130 IonicContact OE2-NE 3.64Å; E127-R130 PolarHBondContact OE2-NE 3.32Å; E127-R130 IonicContact OE2-NH2 3.55Å; E127-R130 PolarHBondContact OE2-NH2 2.98Å; E127-I131 HydrophobicContact CG-CD1 3.96Å; E127-I131 VanDerWaalsContact O-CG1 3.3Å; E127-I131 WeakPolarHBondContact O-CG1 3.42Å; E127-I131 PolarHBondContact O-N 3.33Å
128I94.6Very high93.9Very high0 Ų047.6 Ų47.60%022%0.217CC..Hα-helixtrans-56.5-48.3173.4-76.8168.1000110.3V46 L61 V76 F78 M84 M109 V124 L125 R130 I131 M132V46-I128 HydrophobicContact CG2-CG2 4.39Å; L61-I128 HydrophobicContact CD2-CD1 3.76Å; V76-I128 HydrophobicContact CG1-CD1 3.92Å; F78-I128 HydrophobicContact CE2-CG2 4.39Å; F78-I128 HydrophobicContact CZ-CG2 3.7Å; M84-I128 HydrophobicContact CE-CG2 4.36Å; M109-I128 HydrophobicContact CE-CD1 4.41Å; M109-I128 HydrophobicContact CE-CG1 3.55Å; M109-I128 HydrophobicContact SD-CG1 3.83Å; V124-I128 HydrophobicContact CG1-CD1 3.97Å; V124-I128 VanDerWaalsContact O-CG1 3.31Å; V124-I128 WeakPolarHBondContact O-CG1 3.28Å; V124-I128 PolarHBondContact O-N 3.22Å; L125-I128 PolarHBondContact O-N 2.99Å; I128-R130 VanDerWaalsContact C-N 3.3Å; I128-R130 PolarHBondContact O-N 3.16Å; I128-I131 PolarHBondContact O-N 2.65Å; I128-M132 HydrophobicContact CG2-CE 3.91Å; I128-M132 WeakPolarHBondContact O-CG 3.5Å; I128-M132 PolarHBondContact O-N 3.16Å
129R95Very high93.7Very high55 Ų5553.9 Ų53.921%0.20823%0.233CC..Hα-helixtrans-63.1-37.3178.5-171.3171.2176.4-101-1.2112D24 T26 V46 I47 P49 L125 E126 E127 M132 S133D24-R129 IonicContact OD2-NH1 3.82Å; T26-R129 WeakPolarHBondContact OG1-CD 3.4Å; T26-R129 PolarHBondContact OG1-NE 3.36Å; T26-R129 PolarHBondContact OG1-NH1 3.36Å; V46-R129 HydrophobicContact CG1-CB 3.78Å; V46-R129 HydrophobicContact CG1-CG 4.02Å; I47-R129 PolarHBondContact O-NE 3.39Å; P49-R129 HydrophobicContact CG-CG 3.8Å; P49-R129 WeakPolarHBondContact CG-O 3.47Å; L125-R129 WeakPolarHBondContact O-CB 3.48Å; L125-R129 PolarHBondContact O-N 3.45Å; E126-R129 PolarHBondContact O-N 3.33Å; E127-R129 VanDerWaalsContact C-N 3.31Å; E127-R129 PolarHBondContact O-N 3.32Å; R129-M132 WeakPolarHBondContact O-CB 3.27Å; R129-M132 PolarHBondContact O-N 2.93Å; R129-S133 PolarHBondContact O-OG 3.42Å
130R93.2Very high93.6Very high116 Ų11653.1 Ų53.144%0.43823%0.233SC..Hα-helixtrans-63.7-43.3174.2-168-176.870.487.91.3111.6E126 E127 I128 M132 S133 F134E126-R130 WeakPolarHBondContact O-CB 3.22Å; E126-R130 PolarHBondContact O-N 3.05Å; E127-R130 WeakPolarHBondContact O-CB 3.31Å; E127-R130 PolarHBondContact O-N 2.71Å; E127-R130 IonicContact OE1-CZ 2.76Å; E127-R130 IonicContact OE1-NE 3.06Å; E127-R130 IonicContact OE1-NH2 3.29Å; E127-R130 PolarHBondContact OE1-NH2 3.25Å; E127-R130 IonicContact OE2-CZ 3.45Å; E127-R130 VanDerWaalsContact OE2-CZ 3.29Å; E127-R130 IonicContact OE2-NE 3.64Å; E127-R130 PolarHBondContact OE2-NE 3.32Å; E127-R130 IonicContact OE2-NH2 3.55Å; E127-R130 PolarHBondContact OE2-NH2 2.98Å; I128-R130 VanDerWaalsContact C-N 3.3Å; I128-R130 PolarHBondContact O-N 3.16Å; R130-M132 VanDerWaalsContact C-N 3.34Å; R130-M132 PolarHBondContact O-N 3.2Å; R130-S133 WeakPolarHBondContact O-CB 3.37Å; R130-S133 PolarHBondContact O-N 2.77Å; R130-F134 HydrophobicContact CG-CE1 4.28Å; R130-F134 VanDerWaalsContact NH1-CZ 3.32Å; R130-F134 WeakPolarHBondContact O-CD1 3.01Å
131I92.2Very high93.6Very high0 Ų060.4 Ų60.40%027%0.266CS..Hα-helixtrans-64.1-37.3177.7-69.5162.6000111.5M84 M109 E127 I128 S133 F134 N137M84-I131 HydrophobicContact CE-CG2 4.42Å; M84-I131 HydrophobicContact CG-CG2 4.29Å; M84-I131 HydrophobicContact SD-CG2 3.94Å; M109-I131 HydrophobicContact CB-CD1 4.19Å; M109-I131 HydrophobicContact CE-CD1 3.76Å; M109-I131 HydrophobicContact CG-CD1 4.48Å; M109-I131 HydrophobicContact SD-CD1 3.51Å; M109-I131 VanDerWaalsContact SD-CD1 3.51Å; E127-I131 HydrophobicContact CG-CD1 3.96Å; E127-I131 VanDerWaalsContact O-CG1 3.3Å; E127-I131 WeakPolarHBondContact O-CG1 3.42Å; E127-I131 PolarHBondContact O-N 3.33Å; I128-I131 PolarHBondContact O-N 2.65Å; I131-S133 PolarHBondContact O-N 2.81Å; I131-S133 VanDerWaalsContact O-N 3.11Å; I131-F134 HydrophobicContact CB-CD2 4.46Å; I131-F134 HydrophobicContact CB-CE2 4.37Å; I131-F134 HydrophobicContact CG1-CD2 4.4Å; I131-F134 HydrophobicContact CG1-CE2 3.84Å; I131-F134 HydrophobicContact CG1-CZ 4Å; I131-F134 HydrophobicContact CG2-CD2 4.26Å; I131-F134 HydrophobicContact CG2-CE2 4.47Å; I131-F134 VanDerWaalsContact O-CB 3.3Å; I131-F134 WeakPolarHBondContact O-CB 3.25Å; I131-F134 WeakPolarHBondContact O-CG 3.38Å; I131-F134 PolarHBondContact O-N 2.84Å; I131-N137 WeakPolarHBondContact CG2-ND2 3.38Å; I131-N137 PolarHBondContact O-ND2 2.92Å
132M94.8Very high93.6Very high0 Ų061.4 Ų61.40%027%0.271CS..Hα-helixtrans-55.1-29.3172.6-69.8-178.7-176.900112.3V46 P49 F54 Y59 F78 I82 M84 I128 R129 R130 F134V46-M132 HydrophobicContact CB-CE 4.44Å; V46-M132 HydrophobicContact CG1-CE 4.05Å; V46-M132 HydrophobicContact CG1-SD 4.21Å; P49-M132 HydrophobicContact CG-CB 3.9Å; F54-M132 HydrophobicContact CB-SD 4.26Å; F54-M132 HydrophobicContact CD2-CB 3.71Å; F54-M132 HydrophobicContact CD2-CG 4.13Å; F54-M132 HydrophobicContact CE2-CB 3.96Å; F54-M132 HydrophobicContact CE2-CG 4.33Å; F54-M132 VanDerWaalsContact CE2-O 3.28Å; F54-M132 WeakPolarHBondContact CE2-O 3.36Å; F54-M132 HydrophobicContact CG-CB 4.28Å; F54-M132 HydrophobicContact CG-CG 4.28Å; F54-M132 HydrophobicContact CG-SD 4.22Å; Y59-M132 HydrophobicContact CD2-CE 3.97Å; Y59-M132 HydrophobicContact CE2-CE 4.5Å; Y59-M132 HydrophobicContact CG-CE 4.22Å; F78-M132 HydrophobicContact CE1-CE 3.96Å; F78-M132 HydrophobicContact CZ-CE 4Å; I82-M132 HydrophobicContact CD1-CE 3.62Å; M84-M132 HydrophobicContact SD-CG 3.61Å; I128-M132 HydrophobicContact CG2-CE 3.91Å; I128-M132 WeakPolarHBondContact O-CG 3.5Å; I128-M132 PolarHBondContact O-N 3.16Å; R129-M132 WeakPolarHBondContact O-CB 3.27Å; R129-M132 PolarHBondContact O-N 2.93Å; R130-M132 VanDerWaalsContact C-N 3.34Å; R130-M132 PolarHBondContact O-N 3.2Å; M132-F134 VanDerWaalsContact C-N 3.34Å
133S93.3Very high93.6Very high50 Ų5059.1 Ų59.135%0.3527%0.265SS..THydrogen-bonded Turntrans-81.9-6.3179.1-54.40000114.2P49 R129 R130 I131 Q138P49-S133 WeakPolarHBondContact CB-OG 3.46Å; P49-S133 WeakPolarHBondContact CG-OG 3.47Å; R129-S133 PolarHBondContact O-OG 3.42Å; R130-S133 WeakPolarHBondContact O-CB 3.37Å; R130-S133 PolarHBondContact O-N 2.77Å; I131-S133 PolarHBondContact O-N 2.81Å; I131-S133 VanDerWaalsContact O-N 3.11Å; S133-Q138 PolarHBondContact O-NE2 3.32Å
134F92.4Very high93.7Very high39 Ų3960.9 Ų60.917%0.17128%0.282CS..SBendtrans-66.7142.5-179.9-70.2-0.3000111.9Y108 R130 I131 M132 E136 N137 Q138Y108-F134 HydrophobicContact CD1-CD2 4.21Å; Y108-F134 HydrophobicContact CD1-CE2 4.49Å; Y108-F134 HydrophobicContact CE1-CD2 4.09Å; R130-F134 HydrophobicContact CG-CE1 4.28Å; R130-F134 VanDerWaalsContact NH1-CZ 3.32Å; R130-F134 WeakPolarHBondContact O-CD1 3.01Å; I131-F134 HydrophobicContact CB-CD2 4.46Å; I131-F134 HydrophobicContact CB-CE2 4.37Å; I131-F134 HydrophobicContact CG1-CD2 4.4Å; I131-F134 HydrophobicContact CG1-CE2 3.84Å; I131-F134 HydrophobicContact CG1-CZ 4Å; I131-F134 HydrophobicContact CG2-CD2 4.26Å; I131-F134 HydrophobicContact CG2-CE2 4.47Å; I131-F134 VanDerWaalsContact O-CB 3.3Å; I131-F134 WeakPolarHBondContact O-CB 3.25Å; I131-F134 WeakPolarHBondContact O-CG 3.38Å; I131-F134 PolarHBondContact O-N 2.84Å; M132-F134 VanDerWaalsContact C-N 3.34Å; F134-E136 PolarHBondContact O-N 3.1Å; F134-E136 VanDerWaalsContact O-N 3.13Å; F134-N137 PolarHBondContact O-N 3.03Å; F134-Q138 WeakPolarHBondContact O-CG 3.3Å; F134-Q138 PolarHBondContact O-N 2.88Å; F134-Q138 VanDerWaalsContact O-N 3.13Å
135K91.4Very high93.6Very high163 Ų16367.2 Ų67.271%0.70931%0.312SS*.THydrogen-bonded Turntrans-57.7-33-174.8-70-175.3178.5-179.60112.8N137 Q138K135-N137 VanDerWaalsContact C-N 3.3Å; K135-N137 PolarHBondContact O-N 3.01Å; K135-Q138 PolarHBondContact O-N 3.43Å
136E89.6Confident93.4Very high73 Ų7370.3 Ų70.334%0.34134%0.343SS..THydrogen-bonded Turntrans-70-28.1179.5-56.984.5173.400111.9R107 Y108 F134R107-E136 IonicContact NH2-OE1 3.34Å; Y108-E136 WeakPolarHBondContact OH-CG 3.16Å; F134-E136 PolarHBondContact O-N 3.1Å; F134-E136 VanDerWaalsContact O-N 3.13Å
137N93.1Very high93.5Very high0 Ų068.1 Ų68.10%034%0.336CS..THydrogen-bonded Turntrans-86.4-22.2174.8-69-32.2000112.6F54 N85 I131 F134 K135 R139 L140F54-N137 HydrophobicContact CE2-CB 4.03Å; F54-N137 HydrophobicContact CZ-CB 4.14Å; N85-N137 WeakPolarHBondContact CB-OD1 3.39Å; N85-N137 PolarHBondContact N-OD1 3.35Å; N85-N137 PolarHBondContact ND2-OD1 3.04Å; I131-N137 WeakPolarHBondContact CG2-ND2 3.38Å; I131-N137 PolarHBondContact O-ND2 2.92Å; F134-N137 PolarHBondContact O-N 3.03Å; K135-N137 VanDerWaalsContact C-N 3.3Å; K135-N137 PolarHBondContact O-N 3.01Å; N137-R139 PolarHBondContact O-N 2.95Å; N137-L140 HydrophobicContact CB-CD1 4.36Å; N137-L140 PolarHBondContact O-N 3.42Å; N137-L140 WeakPolarHBondContact OD1-CD1 3.4Å
138Q91.3Very high93.6Very high86 Ų8671.6 Ų71.640%0.40236%0.355SS..THydrogen-bonded Turntrans-66.3-15.6179.2-69.7176.38.200114.3P53 S133 F134 K135P53-Q138 WeakPolarHBondContact CG-O 3.34Å; S133-Q138 PolarHBondContact O-NE2 3.32Å; F134-Q138 WeakPolarHBondContact O-CG 3.3Å; F134-Q138 PolarHBondContact O-N 2.88Å; F134-Q138 VanDerWaalsContact O-N 3.13Å; K135-Q138 PolarHBondContact O-N 3.43Å
139R90.1Very high93.6Very high231 Ų23172.4 Ų72.487%0.87236%0.358SS*.THydrogen-bonded Turntrans-99.7-2.7179.8-60.7-178.7-177.7174.7-0.4113.5N137 E141N137-R139 PolarHBondContact O-N 2.95Å; R139-E141 PolarHBondContact O-N 2.96Å
140L93.6Very high93Very high52 Ų5276.2 Ų76.227%0.27239%0.388SS..PPolyproline II helixtrans-81.4118.8-176.2-61.2177.3000110N83 N137 Q142N83-L140 HydrophobicContact CB-CB 4.23Å; N83-L140 VanDerWaalsContact O-CD1 3.25Å; N83-L140 WeakPolarHBondContact O-CD1 3.47Å; N137-L140 HydrophobicContact CB-CD1 4.36Å; N137-L140 PolarHBondContact O-N 3.42Å; N137-L140 WeakPolarHBondContact OD1-CD1 3.4Å; L140-Q142 PolarHBondContact O-N 2.79Å; L140-Q142 PolarHBondContact O-NE2 2.63Å; L140-Q142 VanDerWaalsContact O-NE2 3.09Å
141E95.3Very high91.9Very high170 Ų17075 Ų7579%0.79439%0.387SS*.PPolyproline II helixtrans-62.3127.2169.6-174.7174.6-174.100109.1N83 R139N83-E141 WeakPolarHBondContact CB-O 3.41Å; N83-E141 PolarHBondContact ND2-O 3.31Å; R139-E141 PolarHBondContact O-N 2.96Å
142Q97.1Very high90.2Very high21 Ų2179.9 Ų79.910%0.09842%0.419CS..PPolyproline II helixtrans-89148.6-177-66.7-53.3-56.600111.5P53 F54 R57 N83 L140P53-Q142 HydrophobicContact CB-CG 3.91Å; F54-Q142 HydrophobicContact CD1-CG 4.22Å; F54-Q142 HydrophobicContact CE1-CG 4.22Å; F54-Q142 VanDerWaalsContact CE1-OE1 3.31Å; R57-Q142 VanDerWaalsContact NH1-CB 3.27Å; N83-Q142 PolarHBondContact O-NE2 2.57Å; L140-Q142 PolarHBondContact O-N 2.79Å; L140-Q142 PolarHBondContact O-NE2 2.63Å; L140-Q142 VanDerWaalsContact O-NE2 3.09Å
143P96.1Very high88.2Confident21 Ų2183.2 Ų83.214%0.13644%0.435CS..PPolyproline II helixtrans-61.4165.6170.229.5-35.9000111.1R57 K81 E145R57-P143 PolarHBondContact NH1-O 3.38Å; K81-P143 HydrophobicContact CB-CB 4.14Å; K81-P143 HydrophobicContact CB-CG 3.65Å; K81-P143 WeakPolarHBondContact O-CG 3.46Å; P143-E145 PolarHBondContact O-N 3.42Å
144P95.7Very high86.2Confident104 Ų10487.8 Ų87.868%0.67546%0.461SS*.PPolyproline II helixtrans-52.1137.3174-26.435000111.5S147P144-S147 VanDerWaalsContact O-CB 3.27Å; P144-S147 WeakPolarHBondContact O-CB 3.27Å; P144-S147 PolarHBondContact O-N 3.1Å; P144-S147 PolarHBondContact O-OG 2.55Å
145E94Very high85.9Confident134 Ų13490.3 Ų90.363%0.62648%0.475SS*.THydrogen-bonded Turntrans-58.4142.5177.2-173.1173.1-176.700110.9R57 P143 S147R57-E145 HydrophobicContact CG-CG 4.28Å; P143-E145 PolarHBondContact O-N 3.42Å; E145-S147 PolarHBondContact O-N 3.32Å
146G92.3Very high85.6Confident64 Ų6486.4 Ų86.466%0.6646%0.463SS*.THydrogen-bonded Turntrans77.1-4.2-176.200000115.1
147S95.4Very high85.4Confident30 Ų3087.2 Ų87.221%0.2147%0.47CS..  trans-68.1136.717463.60000111.4K81 P144 E145K81-S147 WeakPolarHBondContact CB-OG 3.05Å; K81-S147 PolarHBondContact N-O 3.14Å; P144-S147 VanDerWaalsContact O-CB 3.27Å; P144-S147 WeakPolarHBondContact O-CB 3.27Å; P144-S147 PolarHBondContact O-N 3.1Å; P144-S147 PolarHBondContact O-OG 2.55Å; E145-S147 PolarHBondContact O-N 3.32Å
148L96.1Very high84.9Confident95 Ų9592.3 Ų92.350%0.49750%0.497SS..BIsolated β-bridgetrans-117.9151.7-175.4-53-177.6000111.3I79 K81I79-L148 HydrophobicContact CG2-CD2 4.33Å; I79-L148 WeakPolarHBondContact O-CA 3.47Å; K81-L148 WeakPolarHBondContact CE-O 3.47Å
149Y93.8Very high84.5Confident16 Ų1692.7 Ų92.76%0.06350%0.503CS..  trans-68.7140.8166.5-62.9-79.3000109.8F78 I79 S80 K81 I82 S89 T90 Q151F78-Y149 HydrophobicContact CB-CD2 4.43Å; F78-Y149 HydrophobicContact CB-CE2 3.77Å; F78-Y149 WeakPolarHBondContact O-CD2 3.38Å; I79-Y149 WeakPolarHBondContact O-CD2 3.3Å; I79-Y149 PolarHBondContact O-N 2.84Å; S80-Y149 VanDerWaalsContact O-CE2 3.28Å; S80-Y149 WeakPolarHBondContact O-CE2 3.35Å; K81-Y149 VanDerWaalsContact CA-CE2 3.48Å; K81-Y149 HydrophobicContact CB-CE2 4.38Å; K81-Y149 HydrophobicContact CG-CD1 4.03Å; K81-Y149 HydrophobicContact CG-CD2 4.24Å; K81-Y149 HydrophobicContact CG-CE1 4.01Å; K81-Y149 HydrophobicContact CG-CE2 4.25Å; K81-Y149 HydrophobicContact CG-CG 4.15Å; I82-Y149 PolarHBondContact N-OH 3.15Å; I82-Y149 PolarHBondContact O-OH 2.91Å; S89-Y149 WeakPolarHBondContact O-CE1 3.26Å; T90-Y149 WeakPolarHBondContact O-CD1 3.25Å; Y149-Q151 VanDerWaalsContact C-N 3.34Å; Y149-Q151 PolarHBondContact O-N 3.11Å
150T83.2Confident84.2Confident135 Ų13583.5 Ų83.583%0.82848%0.479SS*.  trans-870.7-17449.80000114.1
151Q68.9Low83.5Confident92 Ų9285.7 Ų85.743%0.4349%0.494SS..SBendtrans-84.2138.6-178.1-69.8-172.3-10.800111.3R77 Y149R77-Q151 PolarHBondContact NH1-O 2.95Å; Y149-Q151 VanDerWaalsContact C-N 3.34Å; Y149-Q151 PolarHBondContact O-N 3.11Å
152P56.8Low82.6Confident101 Ų10179.2 Ų79.266%0.65647%0.47SS*.  trans-56.5154.617724.1-32.9000111.3V154P152-V154 VanDerWaalsContact C-N 3.35Å; P152-V154 PolarHBondContact O-N 3.26Å
153M53.9Low81.4Confident70 Ų7084.1 Ų84.135%0.34550%0.501SS..  trans-78.390.1175.6-53.4-139.6-63.100108.7D32 A62 R77 I79D32-M153 WeakPolarHBondContact OD2-CE 3.36Å; A62-M153 HydrophobicContact CB-SD 4.29Å; R77-M153 VanDerWaalsContact NH2-CA 3.3Å; R77-M153 VanDerWaalsContact NH2-CG 3.25Å; I79-M153 HydrophobicContact CD1-SD 3.58Å; I79-M153 VanDerWaalsContact CD1-SD 3.58Å; I79-M153 HydrophobicContact CG1-SD 4.06Å
154V50.4Low80Confident147 Ų14789.8 Ų89.889%0.89154%0.535SS*.  trans680-171.9-1630000113L41 P152L41-V154 HydrophobicContact CD2-CG2 4.39Å; P152-V154 VanDerWaalsContact C-N 3.35Å; P152-V154 PolarHBondContact O-N 3.26Å

Retrieved 154 of 154 residues in 45.4 ms (Link to these results)

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