A0A093HP18_STRCA Loading...

Carbonic anhydrase

Reversible hydration of carbon dioxide.

AlphaFold DB , UniProt , Accession A0A093HP18, Species STRCA (Struthio camelus australis), Gene n/a, Length 264 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
1M31.2Very low67.5Low244 Ų244103.5 Ų103.5100%1.20259%0.589SS**  095.90-73.7-172-85.800107.5
2T30.6Very low69.7Low134 Ų134109.9 Ų109.982%0.82261%0.61SS**  trans-109.298.5-170.345.10000108.7H4T2-H4 PolarHBondContact O-N 3.23Å; T2-H4 VanDerWaalsContact O-N 3.1Å
3G32.2Very low71.7Confident60 Ų60106.1 Ų106.162%0.61959%0.588SS**  trans-72.497.5-177.400000112.2
4H38.9Very low73.5Confident187 Ų18798.9 Ų98.987%0.86655%0.55SS*.  trans-97.286.2151.6-86-60.1000107.4T2 G6T2-H4 PolarHBondContact O-N 3.23Å; T2-H4 VanDerWaalsContact O-N 3.1Å; H4-G6 VanDerWaalsContact C-N 3.33Å; H4-G6 PolarHBondContact O-N 3.47Å
5H52.8Low75.2Confident124 Ų12494.4 Ų94.457%0.57453%0.527SS*.  trans-71.995167.7-62.8-66000107.3
6G81.8Confident76.6Confident66 Ų6693.2 Ų93.268%0.6853%0.533SS*.  trans-61.7134177.800000110.4H4H4-G6 VanDerWaalsContact C-N 3.33Å; H4-G6 PolarHBondContact O-N 3.47Å
7W95.7Very high77.8Confident47 Ų4791.2 Ų91.218%0.17852%0.517CS..  trans-121.3151.9168.868.5-89.7000108.1Y9 W18 Y22 H66 T202 P203W7-Y9 AromaticContact CZ3-CE2 3.88Å; W7-Y9 HydrophobicContact CZ3-CE2 3.88Å; W7-W18 AromaticContact CE3-CE2 3.82Å; W7-W18 HydrophobicContact CE3-CH2 4.28Å; W7-W18 AromaticContact CE3-CZ2 3.52Å; W7-W18 HydrophobicContact CE3-CZ2 3.52Å; W7-W18 HydrophobicContact CZ3-CH2 4.2Å; W7-W18 AromaticContact CZ3-CZ2 3.79Å; W7-W18 HydrophobicContact CZ3-CZ2 3.79Å; W7-Y22 HydrophobicContact CB-CE2 4.39Å; W7-H66 AromaticContact CD2-CE1 3.97Å; W7-H66 AromaticContact CE2-CE1 3.78Å; W7-H66 AromaticContact CE2-NE2 3.94Å; W7-H66 AromaticContact CE3-ND1 3.94Å; W7-H66 HydrophobicContact CH2-CB 3.87Å; W7-H66 AromaticContact CH2-CD2 3.86Å; W7-H66 AromaticContact CH2-CE1 3.79Å; W7-H66 AromaticContact CH2-CG 3.41Å; W7-H66 VanDerWaalsContact CH2-CG 3.41Å; W7-H66 AromaticContact CH2-ND1 3.38Å; W7-H66 WeakPolarHBondContact CH2-ND1 3.47Å; W7-H66 AromaticContact CZ2-CD2 3.73Å; W7-H66 AromaticContact CZ2-CE1 3.7Å; W7-H66 AromaticContact CZ2-CG 3.79Å; W7-H66 AromaticContact CZ2-ND1 3.78Å; W7-H66 AromaticContact CZ2-NE2 3.69Å; W7-H66 HydrophobicContact CZ3-CB 4.44Å; W7-H66 AromaticContact CZ3-CE1 3.97Å; W7-H66 AromaticContact CZ3-CG 3.97Å; W7-H66 AromaticContact CZ3-ND1 3.48Å; W7-H66 WeakPolarHBondContact CZ3-ND1 3.31Å; W7-H66 PolarHBondContact O-CE1 3.34Å; W7-H66 VanDerWaalsContact O-CE1 3.31Å; W7-T202 VanDerWaalsContact CH2-CB 3.49Å; W7-T202 HydrophobicContact CH2-CG2 3.7Å; W7-T202 HydrophobicContact CZ3-CG2 4.07Å; W7-P203 HydrophobicContact CB-CG 4.01Å; W7-P203 HydrophobicContact CD2-CB 4.05Å; W7-P203 HydrophobicContact CD2-CG 3.6Å; W7-P203 HydrophobicContact CE3-CG 4.03Å; W7-P203 HydrophobicContact CG-CB 3.93Å; W7-P203 HydrophobicContact CG-CG 3.58Å
8G96.8Very high78.9Confident8 Ų886.4 Ų86.48%0.08249%0.49CS..  trans-160.1-151.2-179.600000111D13 G14 W18G8-D13 CarbonylContact C-O 3.25Å; G8-D13 PolarHBondContact N-O 2.89Å; G8-D13 VanDerWaalsContact O-O 3.09Å; G8-G14 WeakPolarHBondContact O-CA 3Å; G8-W18 VanDerWaalsContact O-CZ2 3.3Å; G8-W18 WeakPolarHBondContact O-CZ2 3.28Å; G8-W18 PolarHBondContact O-NE1 3.39Å; G8-W18 VanDerWaalsContact O-NE1 3.11Å
9Y97.6Very high79.9Confident34 Ų3486.9 Ų86.913%0.13348%0.484CS..SBendtrans-128.215.9177.2-61.7-84.1000111.5W7 P15 W18 H66 T202 F233 N246W7-Y9 AromaticContact CZ3-CE2 3.88Å; W7-Y9 HydrophobicContact CZ3-CE2 3.88Å; Y9-P15 HydrophobicContact CD1-CG 3.98Å; Y9-P15 HydrophobicContact CE1-CG 4.23Å; Y9-W18 HydrophobicContact CD1-CZ2 4.19Å; Y9-W18 AromaticContact CE1-CH2 3.71Å; Y9-W18 HydrophobicContact CE1-CH2 3.71Å; Y9-W18 AromaticContact CE1-CZ2 3.77Å; Y9-W18 HydrophobicContact CE1-CZ2 3.77Å; Y9-H66 HydrophobicContact CE2-CB 4.42Å; Y9-T202 WeakPolarHBondContact OH-CG2 3.25Å; Y9-F233 AromaticContact CD2-CE1 3.87Å; Y9-F233 HydrophobicContact CD2-CE1 3.87Å; Y9-F233 AromaticContact CD2-CZ 3.86Å; Y9-F233 HydrophobicContact CD2-CZ 3.86Å; Y9-F233 HydrophobicContact CG-CZ 4.33Å; Y9-N246 HydrophobicContact CD2-CB 3.9Å; Y9-N246 HydrophobicContact CE2-CB 3.84Å; Y9-N246 HydrophobicContact CG-CB 4.37Å; Y9-N246 VanDerWaalsContact CZ-C 3.46Å; Y9-N246 VanDerWaalsContact CZ-O 3.28Å; Y9-N246 PolarHBondContact OH-O 2.57Å
10G93.9Very high80.7Confident40 Ų4089.4 Ų89.441%0.41249%0.489SS..SBendtrans-78.8-177.4174.700000112D13 G14G10-D13 WeakPolarHBondContact CA-OD1 3.21Å; G10-D13 PolarHBondContact N-OD1 2.92Å; G10-G14 VanDerWaalsContact O-CA 3.25Å; G10-G14 WeakPolarHBondContact O-CA 3.23Å; G10-G14 PolarHBondContact O-N 3.28Å; G10-G14 VanDerWaalsContact O-N 3.1Å
11Q90.9Very high81.4Confident194 Ų19487.6 Ų87.691%0.90748%0.484SS*.THydrogen-bonded Turntrans-67.9-35.4-179.1-69.2-174.3-1.300112.8
12E93.9Very high84.6Confident181 Ų18178.8 Ų78.885%0.84644%0.437SS*.THydrogen-bonded Turntrans-97.4-18.8-172.9-60.8-175.2171.100113.7
13D95.6Very high87.8Confident60 Ų6077 Ų7732%0.32143%0.428SS..THydrogen-bonded Turntrans-125.18.9-174.668.5-7.3000113.3G8 G10 W18G8-D13 CarbonylContact C-O 3.25Å; G8-D13 PolarHBondContact N-O 2.89Å; G8-D13 VanDerWaalsContact O-O 3.09Å; G10-D13 WeakPolarHBondContact CA-OD1 3.21Å; G10-D13 PolarHBondContact N-OD1 2.92Å; D13-W18 VanDerWaalsContact O-CD1 3.3Å; D13-W18 PolarHBondContact O-NE1 3.26Å
14G97.8Very high90.9Very high5 Ų577.1 Ų77.15%0.05241%0.414CS..SBendtrans-74.6177.9-175.200000115.2G8 G10 A16 E17 W18G8-G14 WeakPolarHBondContact O-CA 3Å; G10-G14 VanDerWaalsContact O-CA 3.25Å; G10-G14 WeakPolarHBondContact O-CA 3.23Å; G10-G14 PolarHBondContact O-N 3.28Å; G10-G14 VanDerWaalsContact O-N 3.1Å; G14-A16 PolarHBondContact O-N 3.03Å; G14-E17 WeakPolarHBondContact O-CB 3.46Å; G14-E17 PolarHBondContact O-N 3.1Å; G14-W18 VanDerWaalsContact C-NE1 3.3Å; G14-W18 PolarHBondContact O-N 3.22Å; G14-W18 PolarHBondContact O-NE1 2.58Å
15P98.2Very high93.7Very high32 Ų3268.6 Ų68.621%0.20838%0.376CS..THydrogen-bonded Turntrans-50.1-32.6-177.3-3336.9000116.7Y9 E17 W18 R248Y9-P15 HydrophobicContact CD1-CG 3.98Å; Y9-P15 HydrophobicContact CE1-CG 4.23Å; P15-E17 PolarHBondContact O-N 3.25Å; P15-W18 HydrophobicContact CB-CD2 4.4Å; P15-W18 HydrophobicContact CB-CE3 4.34Å; P15-W18 HydrophobicContact CB-CH2 4.42Å; P15-W18 HydrophobicContact CB-CZ2 4.43Å; P15-W18 HydrophobicContact CB-CZ3 4.34Å; P15-W18 HydrophobicContact CG-CH2 3.91Å; P15-W18 HydrophobicContact CG-CZ2 3.81Å; P15-W18 HydrophobicContact CG-CZ3 4.32Å; P15-R248 HydrophobicContact CB-CG 4.11Å; P15-R248 HydrophobicContact CG-CG 4.47Å
16A97.3Very high95.9Very high75 Ų7568.5 Ų68.562%0.6238%0.376SS*.THydrogen-bonded Turntrans-65.7-23177.700000112.8G14 Y19G14-A16 PolarHBondContact O-N 3.03Å; A16-Y19 WeakPolarHBondContact O-CD1 3.31Å; A16-Y19 WeakPolarHBondContact O-CE1 3.46Å
17E97.3Very high96.6Very high59 Ų5966 Ų6628%0.27635%0.35SS..THydrogen-bonded Turntrans-101.3-17.3-173.6-57.4-56.3139.400112.8G14 P15 Y19 K20G14-E17 WeakPolarHBondContact O-CB 3.46Å; G14-E17 PolarHBondContact O-N 3.1Å; P15-E17 PolarHBondContact O-N 3.25Å; E17-Y19 PolarHBondContact O-N 3.11Å; E17-Y19 VanDerWaalsContact O-N 3.08Å; E17-K20 WeakPolarHBondContact O-CB 3.44Å; E17-K20 WeakPolarHBondContact O-CG 3.34Å; E17-K20 PolarHBondContact O-N 2.86Å; E17-K20 WeakPolarHBondContact OE2-CD 3.46Å; E17-K20 WeakPolarHBondContact OE2-CE 3.33Å; E17-K20 IonicContact OE2-NZ 3.7Å; E17-K20 PolarHBondContact OE2-NZ 2.88Å
18W97.9Very high96.7Very high5 Ų568.9 Ų68.92%0.01937%0.368CS..G310 helixtrans-57.7-31-172.4-66.8-5.9000113.8W7 G8 Y9 D13 G14 P15 K20 S21 Y22 T201 P203 L205 R248W7-W18 AromaticContact CE3-CE2 3.82Å; W7-W18 HydrophobicContact CE3-CH2 4.28Å; W7-W18 AromaticContact CE3-CZ2 3.52Å; W7-W18 HydrophobicContact CE3-CZ2 3.52Å; W7-W18 HydrophobicContact CZ3-CH2 4.2Å; W7-W18 AromaticContact CZ3-CZ2 3.79Å; W7-W18 HydrophobicContact CZ3-CZ2 3.79Å; G8-W18 VanDerWaalsContact O-CZ2 3.3Å; G8-W18 WeakPolarHBondContact O-CZ2 3.28Å; G8-W18 PolarHBondContact O-NE1 3.39Å; G8-W18 VanDerWaalsContact O-NE1 3.11Å; Y9-W18 HydrophobicContact CD1-CZ2 4.19Å; Y9-W18 AromaticContact CE1-CH2 3.71Å; Y9-W18 HydrophobicContact CE1-CH2 3.71Å; Y9-W18 AromaticContact CE1-CZ2 3.77Å; Y9-W18 HydrophobicContact CE1-CZ2 3.77Å; D13-W18 VanDerWaalsContact O-CD1 3.3Å; D13-W18 PolarHBondContact O-NE1 3.26Å; G14-W18 VanDerWaalsContact C-NE1 3.3Å; G14-W18 PolarHBondContact O-N 3.22Å; G14-W18 PolarHBondContact O-NE1 2.58Å; P15-W18 HydrophobicContact CB-CD2 4.4Å; P15-W18 HydrophobicContact CB-CE3 4.34Å; P15-W18 HydrophobicContact CB-CH2 4.42Å; P15-W18 HydrophobicContact CB-CZ2 4.43Å; P15-W18 HydrophobicContact CB-CZ3 4.34Å; P15-W18 HydrophobicContact CG-CH2 3.91Å; P15-W18 HydrophobicContact CG-CZ2 3.81Å; P15-W18 HydrophobicContact CG-CZ3 4.32Å; W18-K20 PolarHBondContact O-N 3.15Å; W18-K20 VanDerWaalsContact O-N 3.13Å; W18-S21 PolarHBondContact O-N 3.4Å; W18-Y22 WeakPolarHBondContact O-CB 3.38Å; W18-Y22 WeakPolarHBondContact O-CD2 3.23Å; W18-Y22 PolarHBondContact O-N 3.24Å; W18-T201 WeakPolarHBondContact CZ3-O 3.5Å; W18-P203 HydrophobicContact CD2-CG 3.87Å; W18-P203 HydrophobicContact CE3-CG 4.12Å; W18-P203 HydrophobicContact CG-CG 4.12Å; W18-L205 HydrophobicContact CB-CD1 4.29Å; W18-L205 HydrophobicContact CE3-CD1 3.99Å; W18-L205 HydrophobicContact CE3-CD2 3.94Å; W18-L205 HydrophobicContact CE3-CG 4.44Å; W18-L205 HydrophobicContact CZ3-CD2 3.97Å; W18-R248 HydrophobicContact CH2-CB 4.39Å; W18-R248 HydrophobicContact CH2-CG 4.45Å; W18-R248 HydrophobicContact CZ3-CB 4.16Å; W18-R248 HydrophobicContact CZ3-CG 3.81Å
19Y97.1Very high96.8Very high97 Ų9770.7 Ų70.738%0.3837%0.373SS..G310 helixtrans-60.5-23.7179.577.9-84.4000113.8A16 E17 S21 Y22 P23A16-Y19 WeakPolarHBondContact O-CD1 3.31Å; A16-Y19 WeakPolarHBondContact O-CE1 3.46Å; E17-Y19 PolarHBondContact O-N 3.11Å; E17-Y19 VanDerWaalsContact O-N 3.08Å; Y19-S21 VanDerWaalsContact C-N 3.32Å; Y19-S21 PolarHBondContact O-N 3.25Å; Y19-Y22 WeakPolarHBondContact CA-O 3.06Å; Y19-Y22 CarbonylContact O-C 3.29Å; Y19-P23 WeakPolarHBondContact O-CA 3.33Å
20K96.2Very high96.9Very high135 Ų13569.2 Ų69.259%0.58737%0.367SS*.G310 helixtrans-64.6-37.4178.8-65.8176.5172.8175.30112E17 W18E17-K20 WeakPolarHBondContact O-CB 3.44Å; E17-K20 WeakPolarHBondContact O-CG 3.34Å; E17-K20 PolarHBondContact O-N 2.86Å; E17-K20 WeakPolarHBondContact OE2-CD 3.46Å; E17-K20 WeakPolarHBondContact OE2-CE 3.33Å; E17-K20 IonicContact OE2-NZ 3.7Å; E17-K20 PolarHBondContact OE2-NZ 2.88Å; W18-K20 PolarHBondContact O-N 3.15Å; W18-K20 VanDerWaalsContact O-N 3.13Å
21S96.6Very high97.1Very high53 Ų5367.3 Ų67.337%0.37135%0.348SS..THydrogen-bonded Turntrans-102.8-25.1-179.6-57.30000112.5W18 Y19W18-S21 PolarHBondContact O-N 3.4Å; Y19-S21 VanDerWaalsContact C-N 3.32Å; Y19-S21 PolarHBondContact O-N 3.25Å
22Y97.3Very high97.5Very high58 Ų5858.1 Ų58.123%0.22730%0.304CS..  trans-126.880-178.2-54.1-82.4000109.2W7 W18 Y19 I24 A25 P203 P204W7-Y22 HydrophobicContact CB-CE2 4.39Å; W18-Y22 WeakPolarHBondContact O-CB 3.38Å; W18-Y22 WeakPolarHBondContact O-CD2 3.23Å; W18-Y22 PolarHBondContact O-N 3.24Å; Y19-Y22 WeakPolarHBondContact CA-O 3.06Å; Y19-Y22 CarbonylContact O-C 3.29Å; Y22-I24 PolarHBondContact O-N 3.48Å; Y22-A25 WeakPolarHBondContact O-CB 3.47Å; Y22-A25 PolarHBondContact O-N 3.38Å; Y22-P203 HydrophobicContact CD1-CB 4.13Å; Y22-P203 HydrophobicContact CD2-CB 3.81Å; Y22-P203 HydrophobicContact CD2-CG 3.85Å; Y22-P203 HydrophobicContact CE1-CB 3.85Å; Y22-P203 HydrophobicContact CE2-CB 3.52Å; Y22-P203 HydrophobicContact CE2-CG 3.79Å; Y22-P203 HydrophobicContact CG-CB 4.11Å; Y22-P203 HydrophobicContact CG-CG 4.44Å; Y22-P204 HydrophobicContact CD1-CB 4.28Å; Y22-P204 HydrophobicContact CE1-CB 4.38Å
23P97.5Very high97.7Very high96 Ų9649.5 Ų49.562%0.62326%0.264SS*.G310 helixtrans-55.5-27.2-175.6-28.436000114.2Y19 A25 Q26Y19-P23 WeakPolarHBondContact O-CA 3.33Å; P23-A25 PolarHBondContact O-N 3.35Å; P23-A25 VanDerWaalsContact O-N 3.07Å; P23-Q26 PolarHBondContact O-N 2.64Å; P23-Q26 VanDerWaalsContact O-N 3.08Å
24I98Very high97.9Very high64 Ų6449.1 Ų49.133%0.32826%0.262SS..G310 helixtrans-60-15.2173.8-165.260.2000113.3Y22 Q26 G27 Q30 P204 L205 E207Y22-I24 PolarHBondContact O-N 3.48Å; I24-Q26 PolarHBondContact O-N 2.98Å; I24-G27 WeakPolarHBondContact O-CA 3.39Å; I24-G27 PolarHBondContact O-N 2.85Å; I24-Q30 WeakPolarHBondContact O-CG 3.3Å; I24-Q30 PolarHBondContact O-NE2 3.28Å; I24-P204 WeakPolarHBondContact CG2-O 3.25Å; I24-L205 HydrophobicContact CG2-CB 4.06Å; I24-E207 HydrophobicContact CD1-CG 4.04Å; I24-E207 HydrophobicContact CG1-CG 4.08Å
25A98.1Very high97.9Very high8 Ų848.9 Ų48.97%0.06626%0.26CS..G310 helixtrans-53.9-22.3169.400000113.3Y22 P23 Q30 L205 R248Y22-A25 WeakPolarHBondContact O-CB 3.47Å; Y22-A25 PolarHBondContact O-N 3.38Å; P23-A25 PolarHBondContact O-N 3.35Å; P23-A25 VanDerWaalsContact O-N 3.07Å; A25-Q30 WeakPolarHBondContact O-CG 3.34Å; A25-L205 HydrophobicContact CB-CD1 3.42Å; A25-L205 VanDerWaalsContact CB-CD1 3.42Å; A25-R248 PolarHBondContact O-NH2 3.06Å; A25-R248 VanDerWaalsContact O-NH2 3.15Å
26Q97.8Very high97.9Very high122 Ų12249.8 Ų49.857%0.5727%0.265SS*.G310 helixtrans-103.317.7175.2-61.4-175.6-43.500113.1P23 I24 R254P23-Q26 PolarHBondContact O-N 2.64Å; P23-Q26 VanDerWaalsContact O-N 3.08Å; I24-Q26 PolarHBondContact O-N 2.98Å; Q26-R254 VanDerWaalsContact O-CZ 3.24Å; Q26-R254 PolarHBondContact O-NH1 2.94Å; Q26-R254 PolarHBondContact O-NH2 3.25Å
27G97.7Very high97.9Very high13 Ų1348 Ų4813%0.13425%0.248CC..SBendtrans-65.2175.8179.800000114.2I24 E207 R254I24-G27 WeakPolarHBondContact O-CA 3.39Å; I24-G27 PolarHBondContact O-N 2.85Å; G27-E207 VanDerWaalsContact CA-OE1 3.25Å; G27-E207 WeakPolarHBondContact CA-OE1 3.47Å; G27-R254 VanDerWaalsContact O-CZ 3.25Å; G27-R254 PolarHBondContact O-NH1 2.75Å; G27-R254 VanDerWaalsContact O-NH1 3.16Å
28N98.1Very high97.9Very high107 Ų10749.6 Ų49.657%0.57227%0.271SS*.THydrogen-bonded Turntrans-84.7-17.4-171.1-73.8-39000114.3E207 R254N28-E207 PolarHBondContact N-OE1 3.45Å; N28-R254 WeakPolarHBondContact O-CB 3.31Å; N28-R254 PolarHBondContact OD1-NH1 2.73Å
29R98.3Very high97.9Very high46 Ų4657.1 Ų57.117%0.17430%0.304CS..THydrogen-bonded Turntrans-133.341-177.157176.7-80.6-170.7-1.1111.9P140 G198 S199 E207 V209 R256R29-P140 PolarHBondContact NH1-O 3.06Å; R29-P140 PolarHBondContact NH2-O 2.86Å; R29-P140 VanDerWaalsContact NH2-O 3.12Å; R29-G198 PolarHBondContact NE-O 3.01Å; R29-G198 PolarHBondContact NH2-O 2.79Å; R29-G198 CarbonylContact O-C 3.53Å; R29-G198 WeakPolarHBondContact O-CA 3.39Å; R29-S199 PolarHBondContact O-N 3.3Å; R29-E207 WeakPolarHBondContact CA-OE1 3.47Å; R29-E207 HydrophobicContact CG-CB 3.55Å; R29-E207 HydrophobicContact CG-CG 3.57Å; R29-E207 WeakPolarHBondContact CG-OE1 3.47Å; R29-E207 VanDerWaalsContact CG-OE2 3.27Å; R29-E207 WeakPolarHBondContact CG-OE2 3.39Å; R29-E207 PolarHBondContact N-OE1 3.11Å; R29-E207 PolarHBondContact NE-O 2.71Å; R29-E207 PolarHBondContact NH1-O 3.41Å; R29-E207 PolarHBondContact NH2-O 2.95Å; R29-V209 PolarHBondContact NH2-O 2.88Å; R29-R256 PolarHBondContact O-NH1 3.16Å
30Q98.9Very high97.9Very high4 Ų453.5 Ų53.52%0.01929%0.294CS..  trans-67.9148.9175.1-69.7-69.8-67.400112.5I24 A25 S199 L205 R248 Q251 R256I24-Q30 WeakPolarHBondContact O-CG 3.3Å; I24-Q30 PolarHBondContact O-NE2 3.28Å; A25-Q30 WeakPolarHBondContact O-CG 3.34Å; Q30-S199 WeakPolarHBondContact CA-OG 3.41Å; Q30-L205 PolarHBondContact NE2-O 3.23Å; Q30-R248 VanDerWaalsContact OE1-NH2 3.1Å; Q30-Q251 HydrophobicContact CB-CB 3.91Å; Q30-Q251 HydrophobicContact CB-CG 4Å; Q30-R256 VanDerWaalsContact O-CZ 3.31Å; Q30-R256 PolarHBondContact O-NH1 3.09Å; Q30-R256 PolarHBondContact O-NH2 3.01Å
31S98.9Very high98Very high0 Ų050.8 Ų50.80%029%0.288CS..SBendtrans-122.1157.2177.6-68.60000110.5Y196 G198 S199 W211 R248S31-Y196 WeakPolarHBondContact CB-OH 3.23Å; S31-Y196 WeakPolarHBondContact OG-CE2 3.21Å; S31-Y196 PolarHBondContact OG-OH 2.97Å; S31-G198 VanDerWaalsContact OG-CA 3.27Å; S31-G198 WeakPolarHBondContact OG-CA 3.16Å; S31-S199 WeakPolarHBondContact CB-O 3.48Å; S31-S199 PolarHBondContact N-OG 3.16Å; S31-S199 PolarHBondContact OG-N 3.17Å; S31-W211 PolarHBondContact OG-NE1 3.49Å; S31-R248 WeakPolarHBondContact O-CD 3.49Å; S31-R248 PolarHBondContact O-NH1 2.64Å
32P98.9Very high98.1Very high0 Ų052.9 Ų52.90%029%0.289CS..  cis-76.4-178.5-0.736-40.3000112.5E108 T201 R248 Q251P32-E108 HydrophobicContact CB-CB 3.8Å; P32-E108 WeakPolarHBondContact CB-O 3.46Å; P32-E108 VanDerWaalsContact CG-C 3.47Å; P32-E108 HydrophobicContact CG-CB 3.7Å; P32-E108 HydrophobicContact CG-CG 4.46Å; P32-E108 WeakPolarHBondContact CG-O 3.49Å; P32-T201 HydrophobicContact CB-CG2 4.44Å; P32-R248 VanDerWaalsContact CG-O 3.28Å; P32-R248 WeakPolarHBondContact CG-O 3.28Å; P32-Q251 WeakPolarHBondContact O-CB 3.38Å; P32-Q251 PolarHBondContact O-N 2.99Å
33I98.9Very high98.2Very high1 Ų151.5 Ų51.51%0.00529%0.285CS..  trans-133.7162.8173.362.8171.1000110.9I35 T110 Y196 L253 V258I33-I35 HydrophobicContact CD1-CG1 4.5Å; I33-I35 HydrophobicContact CG1-CG1 4.31Å; I33-T110 PolarHBondContact O-N 2.84Å; I33-Y196 HydrophobicContact CD1-CD1 3.8Å; I33-Y196 HydrophobicContact CD1-CD2 3.91Å; I33-Y196 HydrophobicContact CD1-CE1 3.76Å; I33-Y196 HydrophobicContact CD1-CE2 3.9Å; I33-Y196 HydrophobicContact CD1-CG 3.88Å; I33-Y196 HydrophobicContact CG1-CD1 4.39Å; I33-Y196 HydrophobicContact CG1-CE1 3.84Å; I33-Y196 HydrophobicContact CG1-CE2 4.13Å; I33-Y196 HydrophobicContact CG2-CE2 4.17Å; I33-L253 HydrophobicContact CD1-CD1 3.73Å; I33-L253 HydrophobicContact CG2-CD1 4.46Å; I33-V258 HydrophobicContact CD1-CG2 3.6Å
34D98.9Very high98.1Very high51 Ų5151.4 Ų51.427%0.27329%0.285SS..EExtended strand (participates in β ladder)trans-79.2124.5159.7178.142.5000109.4V36 T110 D112 G113D34-V36 PolarHBondContact O-N 3.32Å; D34-T110 WeakPolarHBondContact CA-OG1 3.38Å; D34-T110 WeakPolarHBondContact CB-OG1 3.19Å; D34-T110 PolarHBondContact OD1-OG1 3.16Å; D34-T110 VanDerWaalsContact OD1-OG1 3.07Å; D34-D112 PolarHBondContact OD1-N 2.96Å; D34-G113 PolarHBondContact OD1-N 3.43Å
35I98.9Very high98.1Very high0 Ų052.6 Ų52.60%030%0.299CS..EExtended strand (participates in β ladder)trans-90.399.8175.7-59.8175.7000107.3I33 S37 T110 I111 D112 W194 V213 V258I33-I35 HydrophobicContact CD1-CG1 4.5Å; I33-I35 HydrophobicContact CG1-CG1 4.31Å; I35-S37 PolarHBondContact O-N 3.36Å; I35-S37 VanDerWaalsContact O-N 3.16Å; I35-T110 PolarHBondContact N-O 2.64Å; I35-I111 WeakPolarHBondContact O-CA 3.48Å; I35-D112 PolarHBondContact O-N 3.24Å; I35-W194 HydrophobicContact CD1-CB 4.24Å; I35-W194 HydrophobicContact CD1-CD2 4.35Å; I35-W194 HydrophobicContact CD1-CE3 4.12Å; I35-W194 HydrophobicContact CD1-CG 4.43Å; I35-W194 HydrophobicContact CG2-CD2 3.77Å; I35-W194 HydrophobicContact CG2-CE3 4.29Å; I35-W194 HydrophobicContact CG2-CG 3.89Å; I35-W194 HydrophobicContact CG2-CZ2 4.28Å; I35-V213 HydrophobicContact CD1-CB 3.9Å; I35-V213 HydrophobicContact CD1-CG1 3.87Å; I35-V213 HydrophobicContact CD1-CG2 4.09Å; I35-V258 HydrophobicContact CG2-CG1 4.34Å
36V98.4Very high98.1Very high52 Ų5253.2 Ų53.232%0.31530%0.301SS..  trans-77.999.3172.2-175.20000108.3D34 A38 K39 A40 D112D34-V36 PolarHBondContact O-N 3.32Å; V36-A38 VanDerWaalsContact C-N 3.3Å; V36-A38 PolarHBondContact O-N 3.04Å; V36-K39 HydrophobicContact CB-CB 4.22Å; V36-K39 HydrophobicContact CB-CD 4.24Å; V36-K39 HydrophobicContact CB-CG 4.33Å; V36-K39 HydrophobicContact CG1-CB 4.16Å; V36-K39 HydrophobicContact CG1-CD 3.92Å; V36-K39 HydrophobicContact CG1-CG 3.81Å; V36-K39 PolarHBondContact O-N 3.28Å; V36-A40 PolarHBondContact O-N 3.4Å; V36-D112 WeakPolarHBondContact CA-OD1 3.42Å
37S96.5Very high98Very high38 Ų3853.6 Ų53.627%0.26630%0.3SS..G310 helixtrans-57.8-41.7-16863.20000112.2I35 K39 A40 D112I35-S37 PolarHBondContact O-N 3.36Å; I35-S37 VanDerWaalsContact O-N 3.16Å; S37-K39 PolarHBondContact O-N 2.67Å; S37-A40 WeakPolarHBondContact O-CB 3.45Å; S37-A40 PolarHBondContact O-N 3.43Å; S37-A40 VanDerWaalsContact O-N 3.14Å; S37-D112 WeakPolarHBondContact CB-OD2 3.37Å; S37-D112 PolarHBondContact N-OD1 2.92Å; S37-D112 VanDerWaalsContact OG-CG 3.3Å; S37-D112 PolarHBondContact OG-OD1 2.94Å; S37-D112 PolarHBondContact OG-OD2 3.12Å
38A96.9Very high98Very high92 Ų9257.9 Ų57.976%0.7633%0.326SS*.G310 helixtrans-66.1-17.3177.700000114.5V36V36-A38 VanDerWaalsContact C-N 3.3Å; V36-A38 PolarHBondContact O-N 3.04Å
39K97.6Very high98Very high163 Ų16353.3 Ų53.371%0.70930%0.302SS*.G310 helixtrans-100.9-7.3176.4-65.5-176.2-178.5177.10112.9V36 S37 V41V36-K39 HydrophobicContact CB-CB 4.22Å; V36-K39 HydrophobicContact CB-CD 4.24Å; V36-K39 HydrophobicContact CB-CG 4.33Å; V36-K39 HydrophobicContact CG1-CB 4.16Å; V36-K39 HydrophobicContact CG1-CD 3.92Å; V36-K39 HydrophobicContact CG1-CG 3.81Å; V36-K39 PolarHBondContact O-N 3.28Å; S37-K39 PolarHBondContact O-N 2.67Å; K39-V41 PolarHBondContact O-N 3.41Å
40A98Very high98Very high20 Ų2055.1 Ų55.117%0.16531%0.314CS..  trans-66.1131.3175.800000109.7V36 S37 V258 A260V36-A40 PolarHBondContact O-N 3.4Å; S37-A40 WeakPolarHBondContact O-CB 3.45Å; S37-A40 PolarHBondContact O-N 3.43Å; S37-A40 VanDerWaalsContact O-N 3.14Å; A40-V258 WeakPolarHBondContact CA-O 3.35Å; A40-V258 HydrophobicContact CB-CG1 4.44Å; A40-A260 HydrophobicContact CB-CB 4.19Å
41V98.4Very high97.9Very high78 Ų7855.7 Ų55.747%0.47332%0.317SS..EExtended strand (participates in β ladder)trans-88.4115-177.4-179.10000108.5K39 D43 V257 V258 R259 A260K39-V41 PolarHBondContact O-N 3.41Å; V41-D43 PolarHBondContact O-N 3Å; V41-V257 HydrophobicContact CB-CG1 4.15Å; V41-V257 HydrophobicContact CG2-CG1 3.73Å; V41-V258 PolarHBondContact N-O 2.87Å; V41-R259 CarbonylContact O-C 3.56Å; V41-R259 VanDerWaalsContact O-CA 3.25Å; V41-R259 WeakPolarHBondContact O-CA 3.21Å; V41-A260 PolarHBondContact O-N 2.64Å
42Y98.4Very high97.7Very high98 Ų9858.1 Ų58.138%0.38433%0.334SS..EExtended strand (participates in β ladder)trans-60.8120170173.3-121.1000109.6P44 F262 K263Y42-P44 HydrophobicContact CE1-CB 3.87Å; Y42-P44 HydrophobicContact CE1-CG 4.22Å; Y42-F262 WeakPolarHBondContact CD2-O 3.27Å; Y42-K263 HydrophobicContact CD1-CD 4.41Å; Y42-K263 HydrophobicContact CD1-CG 3.65Å; Y42-K263 HydrophobicContact CD2-CG 4.16Å; Y42-K263 HydrophobicContact CE1-CD 4.23Å; Y42-K263 VanDerWaalsContact CE1-CE 3.43Å; Y42-K263 HydrophobicContact CE1-CG 3.73Å; Y42-K263 HydrophobicContact CE2-CG 4.23Å; Y42-K263 HydrophobicContact CG-CG 3.86Å
43D98.2Very high97.6Very high28 Ų2858.1 Ų58.115%0.1533%0.334CS..  trans-116.497.7179.4-177.7-4.8000109.2V41 S45 L46 R259 A260V41-D43 PolarHBondContact O-N 3Å; D43-S45 VanDerWaalsContact CG-OG 3.31Å; D43-S45 PolarHBondContact O-N 2.81Å; D43-S45 VanDerWaalsContact OD1-CB 3.28Å; D43-S45 WeakPolarHBondContact OD1-CB 3.43Å; D43-S45 PolarHBondContact OD1-N 3.32Å; D43-S45 PolarHBondContact OD1-OG 3.13Å; D43-S45 PolarHBondContact OD2-OG 3.02Å; D43-L46 HydrophobicContact CB-CD1 3.94Å; D43-L46 HydrophobicContact CB-CG 3.92Å; D43-L46 WeakPolarHBondContact O-CB 3.17Å; D43-L46 PolarHBondContact O-N 3.45Å; D43-R259 HydrophobicContact CB-CB 4.2Å; D43-R259 HydrophobicContact CB-CG 4.47Å; D43-R259 VanDerWaalsContact OD2-CD 3.29Å; D43-R259 WeakPolarHBondContact OD2-CD 3.22Å; D43-R259 IonicContact OD2-CZ 3.9Å; D43-R259 IonicContact OD2-NE 3.26Å; D43-R259 IonicContact OD2-NH1 3.46Å; D43-R259 PolarHBondContact OD2-NH1 3.07Å; D43-A260 PolarHBondContact N-O 2.73Å
44P96.6Very high96.9Very high95 Ų9564.2 Ų64.262%0.61736%0.362SS*.THydrogen-bonded Turntrans-69.1-9-179.929.1-35.3000113.5Y42 L46Y42-P44 HydrophobicContact CE1-CB 3.87Å; Y42-P44 HydrophobicContact CE1-CG 4.22Å; P44-L46 VanDerWaalsContact C-N 3.3Å
45S97.3Very high96.3Very high89 Ų8965.5 Ų65.562%0.62238%0.375SS*.THydrogen-bonded Turntrans-79.9-15175.277.60000112.9D43 K47D43-S45 VanDerWaalsContact CG-OG 3.31Å; D43-S45 PolarHBondContact O-N 2.81Å; D43-S45 VanDerWaalsContact OD1-CB 3.28Å; D43-S45 WeakPolarHBondContact OD1-CB 3.43Å; D43-S45 PolarHBondContact OD1-N 3.32Å; D43-S45 PolarHBondContact OD1-OG 3.13Å; D43-S45 PolarHBondContact OD2-OG 3.02Å; S45-K47 PolarHBondContact O-N 3.11Å
46L97.9Very high95.8Very high20 Ų2066.3 Ų66.311%0.10538%0.381CS..SBendtrans-62124173-73.3176.7000110.4D43 P44 P85 Y193 T195 R259D43-L46 HydrophobicContact CB-CD1 3.94Å; D43-L46 HydrophobicContact CB-CG 3.92Å; D43-L46 WeakPolarHBondContact O-CB 3.17Å; D43-L46 PolarHBondContact O-N 3.45Å; P44-L46 VanDerWaalsContact C-N 3.3Å; L46-P85 HydrophobicContact CD2-CB 3.84Å; L46-Y193 WeakPolarHBondContact CB-OH 3.19Å; L46-Y193 HydrophobicContact CD1-CE2 4.08Å; L46-T195 HydrophobicContact CD1-CG2 4.02Å; L46-T195 HydrophobicContact CD2-CG2 4.12Å; L46-R259 HydrophobicContact CD1-CB 4.15Å
47K97.2Very high95.6Very high130 Ų13066.8 Ų66.857%0.56538%0.384SS*.PPolyproline II helixtrans-70.4160.3175.1-63.9176.1-175171.80109.8S45 L49 G84 Y193S45-K47 PolarHBondContact O-N 3.11Å; K47-L49 PolarHBondContact O-N 3.36Å; K47-G84 PolarHBondContact N-O 2.93Å; K47-G84 VanDerWaalsContact O-CA 3.23Å; K47-G84 WeakPolarHBondContact O-CA 3.38Å; K47-G84 PolarHBondContact O-N 3.42Å; K47-Y193 PolarHBondContact O-OH 2.71Å; K47-Y193 VanDerWaalsContact O-OH 3.08Å
48P97.3Very high95.6Very high103 Ų10365 Ų6567%0.66937%0.372SS*.PPolyproline II helixtrans-54.1139.4165.5-24.935.1000110.8G83 G84P48-G83 WeakPolarHBondContact O-CA 3.31Å; P48-G84 PolarHBondContact O-N 2.88Å
49L98.1Very high95.7Very high12 Ų1264 Ų646%0.06335%0.353CS..EExtended strand (participates in β ladder)trans-75.3126.2171.6-178.370.4000108.8K47 I51 Y193 I212 L214K47-L49 PolarHBondContact O-N 3.36Å; L49-I51 HydrophobicContact CD2-CD1 4.04Å; L49-I51 HydrophobicContact CD2-CG1 4.25Å; L49-I51 HydrophobicContact CG-CG1 4.21Å; L49-Y193 HydrophobicContact CB-CD1 3.98Å; L49-Y193 HydrophobicContact CB-CE1 3.78Å; L49-Y193 HydrophobicContact CD2-CD1 4.47Å; L49-I212 HydrophobicContact CD1-CG2 4.44Å; L49-I212 HydrophobicContact CD2-CG2 3.74Å; L49-L214 HydrophobicContact CD2-CD2 3.98Å
50I97.6Very high95.7Very high84 Ų8457 Ų5743%0.43132%0.323SS..EExtended strand (participates in β ladder)trans-111.9124179.1-61.3166.6000108.2I81 S82I50-I81 WeakPolarHBondContact O-CA 3.45Å; I50-S82 PolarHBondContact N-O 3.31Å; I50-S82 PolarHBondContact O-N 3.08Å
51I96.8Very high95.7Very high15 Ų1556.1 Ų56.18%0.07732%0.316CS..EExtended strand (participates in β ladder)trans-114.9106.7179.1-58177000109.2L49 Y53 I81 L187 L191L49-I51 HydrophobicContact CD2-CD1 4.04Å; L49-I51 HydrophobicContact CD2-CG1 4.25Å; L49-I51 HydrophobicContact CG-CG1 4.21Å; I51-Y53 HydrophobicContact CG2-CD1 3.98Å; I51-Y53 HydrophobicContact CG2-CD2 3.38Å; I51-Y53 HydrophobicContact CG2-CE1 3.76Å; I51-Y53 HydrophobicContact CG2-CE2 3.15Å; I51-Y53 HydrophobicContact CG2-CG 3.8Å; I51-I81 HydrophobicContact CG1-CG2 4.07Å; I51-I81 HydrophobicContact CG2-CG2 4.38Å; I51-L187 HydrophobicContact CB-CD1 4.32Å; I51-L187 HydrophobicContact CD1-CD1 3.53Å; I51-L187 HydrophobicContact CD1-CD2 4.14Å; I51-L187 HydrophobicContact CD1-CG 4.47Å; I51-L187 HydrophobicContact CG1-CD1 4.5Å; I51-L187 HydrophobicContact CG2-CD1 3.9Å; I51-L191 HydrophobicContact CD1-CD1 4Å; I51-L191 HydrophobicContact CD1-CD2 3.91Å; I51-L191 HydrophobicContact CG1-CD1 4.27Å
52S95.6Very high95.7Very high52 Ų5253.2 Ų53.236%0.36430%0.299SS..EExtended strand (participates in β ladder)trans-107.691.6-175.8-63.70000109.8T79 A80S52-T79 CarbonylContact O-C 3.6Å; S52-T79 VanDerWaalsContact O-CA 3.31Å; S52-T79 WeakPolarHBondContact O-CA 3.36Å; S52-A80 PolarHBondContact N-O 3.08Å; S52-A80 PolarHBondContact O-N 2.62Å
53Y95.2Very high95.7Very high0 Ų048.6 Ų48.60%028%0.281CS..  trans-120.415-179.5-59.6-25.9000113.6I51 S55 C56 T79 I81 L92 L122 H124 N182 P183 K184I51-Y53 HydrophobicContact CG2-CD1 3.98Å; I51-Y53 HydrophobicContact CG2-CD2 3.38Å; I51-Y53 HydrophobicContact CG2-CE1 3.76Å; I51-Y53 HydrophobicContact CG2-CE2 3.15Å; I51-Y53 HydrophobicContact CG2-CG 3.8Å; Y53-S55 PolarHBondContact O-N 3.45Å; Y53-C56 WeakPolarHBondContact O-CB 3.41Å; Y53-C56 PolarHBondContact O-N 3.05Å; Y53-C56 PolarHBondContact O-SG 2.84Å; Y53-T79 HydrophobicContact CD1-CG2 3.53Å; Y53-T79 HydrophobicContact CE1-CG2 4.11Å; Y53-T79 HydrophobicContact CG-CG2 4.28Å; Y53-I81 HydrophobicContact CE1-CG2 4.31Å; Y53-L92 HydrophobicContact CD1-CD2 4.5Å; Y53-L92 HydrophobicContact CE1-CB 4.19Å; Y53-L92 HydrophobicContact CE1-CD2 4.14Å; Y53-L122 HydrophobicContact CE2-CD2 4.26Å; Y53-H124 AromaticContact CE1-NE2 3.77Å; Y53-H124 AromaticContact CZ-NE2 3.6Å; Y53-H124 PolarHBondContact OH-CE1 3.38Å; Y53-H124 PolarHBondContact OH-NE2 3.37Å; Y53-N182 PolarHBondContact O-ND2 2.92Å; Y53-P183 HydrophobicContact CD2-CB 4.44Å; Y53-P183 HydrophobicContact CD2-CG 3.69Å; Y53-P183 HydrophobicContact CE2-CB 4.41Å; Y53-P183 HydrophobicContact CE2-CG 3.91Å; Y53-P183 HydrophobicContact CG-CG 4.25Å; Y53-K184 HydrophobicContact CD2-CB 4.11Å
54E85.1Confident95.7Very high129 Ų12950.2 Ų50.260%0.60329%0.289SS*.THydrogen-bonded Turntrans-63.6-27.5-172.5-58-55.4155.300113.6K184E54-K184 IonicContact OE1-NZ 2.77Å; E54-K184 PolarHBondContact OE1-NZ 3.23Å
55S86.4Confident95.8Very high77 Ų7745.9 Ų45.954%0.53826%0.262SS..THydrogen-bonded Turntrans-112.630.5178.1-53.30000112.4Y53Y53-S55 PolarHBondContact O-N 3.45Å
56C89.1Confident95.8Very high18 Ų1843.6 Ų43.612%0.12224%0.242CC..  trans-71.1134.3-178.470.20000113.1Y53 F72 T79 N182Y53-C56 WeakPolarHBondContact O-CB 3.41Å; Y53-C56 PolarHBondContact O-N 3.05Å; Y53-C56 PolarHBondContact O-SG 2.84Å; C56-F72 HydrophobicContact CB-CD1 4.19Å; C56-F72 HydrophobicContact CB-CE1 4.28Å; C56-T79 WeakPolarHBondContact CA-OG1 3.22Å; C56-T79 HydrophobicContact CB-CG2 3.49Å; C56-T79 VanDerWaalsContact CB-CG2 3.49Å; C56-T79 WeakPolarHBondContact CB-OG1 3.4Å; C56-N182 VanDerWaalsContact SG-CA 3.57Å
57T94Very high95.9Very high62 Ų6242.8 Ų42.838%0.3824%0.238SC..  trans-107.196.5174.5-52.10000108.9L59 F72 E73T57-L59 HydrophobicContact CG2-CD2 4.11Å; T57-F72 WeakPolarHBondContact O-CA 3.11Å; T57-E73 HydrophobicContact CG2-CB 4.43Å; T57-E73 PolarHBondContact O-N 3.07Å; T57-E73 PolarHBondContact OG1-OE2 3.34Å
58S96.8Very high95.9Very high1 Ų136.7 Ų36.71%0.00721%0.212CC..EExtended strand (participates in β ladder)trans-70.5138167.670.10000109.6F178 R179 S180 F181S58-F178 CarbonylContact C-O 3.02Å; S58-F178 VanDerWaalsContact CB-O 3.25Å; S58-F178 WeakPolarHBondContact CB-O 3.48Å; S58-F178 PolarHBondContact OG-O 3.18Å; S58-R179 WeakPolarHBondContact O-CA 3.13Å; S58-R179 WeakPolarHBondContact OG-CA 3.35Å; S58-S180 PolarHBondContact OG-N 2.94Å; S58-S180 VanDerWaalsContact OG-N 3.16Å; S58-F181 PolarHBondContact OG-N 2.96Å
59L97.3Very high96Very high70 Ų7033.3 Ų33.337%0.36619%0.187SC..EExtended strand (participates in β ladder)trans-103.1-61.2-173.3-61.2177.2000110.8T57 E71 E73 F178T57-L59 HydrophobicContact CG2-CD2 4.11Å; L59-E71 PolarHBondContact N-O 3.04Å; L59-E73 HydrophobicContact CD2-CB 4.39Å; L59-F178 PolarHBondContact O-N 2.83Å
60N98Very high96Very high17 Ų1732.8 Ų32.89%0.09118%0.184CC..EExtended strand (participates in β ladder)trans-151.9156.8-168.960.676.9000110.8V70 E71 K175 A176N60-V70 VanDerWaalsContact O-CA 3.28Å; N60-V70 WeakPolarHBondContact O-CA 3.15Å; N60-E71 VanDerWaalsContact CG-OE2 3.23Å; N60-E71 PolarHBondContact ND2-OE2 3.31Å; N60-E71 PolarHBondContact O-N 3.08Å; N60-E71 PolarHBondContact OD1-OE2 3.24Å; N60-K175 HydrophobicContact CB-CD 4.45Å; N60-K175 VanDerWaalsContact CB-CE 3.4Å; N60-K175 HydrophobicContact CB-CG 4.17Å; N60-K175 WeakPolarHBondContact ND2-CE 3.49Å; N60-K175 PolarHBondContact ND2-NZ 2.97Å; N60-K175 VanDerWaalsContact ND2-NZ 3.14Å; N60-K175 WeakPolarHBondContact OD1-CE 3.23Å; N60-K175 PolarHBondContact OD1-NZ 2.83Å; N60-A176 CarbonylContact C-O 3.48Å; N60-A176 VanDerWaalsContact CA-O 3.25Å; N60-A176 WeakPolarHBondContact CA-O 3.35Å; N60-A176 WeakPolarHBondContact CB-O 3.46Å
61I98.8Very high96Very high1 Ų131.6 Ų31.61%0.00518%0.177CC..EExtended strand (participates in β ladder)trans-110.5140.1166.8-171.9172.7000107.5V68 M69 V70 A165 F166 V169 K175 A176 F178I61-V68 HydrophobicContact CD1-CG2 3.63Å; I61-V68 HydrophobicContact CG1-CG2 3.53Å; I61-M69 CarbonylContact C-O 3.48Å; I61-M69 VanDerWaalsContact CA-O 3.31Å; I61-M69 WeakPolarHBondContact CA-O 3.42Å; I61-V70 HydrophobicContact CB-CG2 4.19Å; I61-V70 HydrophobicContact CD1-CG2 4.36Å; I61-V70 HydrophobicContact CG1-CG2 4.02Å; I61-A165 HydrophobicContact CD1-CB 4Å; I61-A165 HydrophobicContact CG2-CB 4.31Å; I61-F166 HydrophobicContact CD1-CD1 4.12Å; I61-F166 HydrophobicContact CD1-CE1 4.2Å; I61-V169 HydrophobicContact CD1-CG2 4.19Å; I61-V169 HydrophobicContact CG1-CG2 4.14Å; I61-V169 HydrophobicContact CG2-CG1 4.01Å; I61-V169 WeakPolarHBondContact O-CG1 3.34Å; I61-K175 WeakPolarHBondContact O-CA 3.32Å; I61-A176 HydrophobicContact CG2-CB 4Å; I61-A176 PolarHBondContact N-O 2.86Å; I61-A176 PolarHBondContact O-N 3.31Å; I61-F178 HydrophobicContact CB-CB 3.83Å; I61-F178 HydrophobicContact CB-CD1 4.42Å; I61-F178 HydrophobicContact CB-CD2 4.43Å; I61-F178 HydrophobicContact CB-CG 4Å; I61-F178 HydrophobicContact CG2-CB 3.81Å; I61-F178 HydrophobicContact CG2-CD2 4.14Å; I61-F178 HydrophobicContact CG2-CG 4.1Å
62S98.8Very high96.1Very high17 Ų1731 Ų3112%0.11917%0.174CC..EExtended strand (participates in β ladder)trans-143.2153.5179.661.90000111.6V68 M69 T174S62-V68 CarbonylContact O-C 3.47Å; S62-V68 VanDerWaalsContact O-CA 3.28Å; S62-V68 WeakPolarHBondContact O-CA 3.4Å; S62-M69 PolarHBondContact N-O 3.37Å; S62-M69 PolarHBondContact O-N 2.9Å; S62-T174 WeakPolarHBondContact CA-O 3.47Å
63N98.8Very high96.2Very high1 Ų132.5 Ų32.51%0.00518%0.175CC..EExtended strand (participates in β ladder)trans-104.9109163.9173-12.9000107.7G65 V169 K170 F171 G173 T174 L232 M243N63-G65 VanDerWaalsContact C-N 3.28Å; N63-G65 PolarHBondContact O-N 3.1Å; N63-G65 WeakPolarHBondContact OD1-CA 3.5Å; N63-G65 PolarHBondContact OD1-N 3.01Å; N63-V169 HydrophobicContact CB-CB 4.19Å; N63-V169 WeakPolarHBondContact CB-O 3.39Å; N63-V169 PolarHBondContact ND2-O 3.48Å; N63-K170 PolarHBondContact ND2-O 3.41Å; N63-K170 VanDerWaalsContact ND2-O 3.08Å; N63-F171 WeakPolarHBondContact CB-O 3.22Å; N63-F171 PolarHBondContact ND2-O 3.13Å; N63-G173 PolarHBondContact O-N 3.18Å; N63-T174 PolarHBondContact N-O 2.9Å; N63-L232 PolarHBondContact ND2-O 2.67Å; N63-M243 WeakPolarHBondContact OD1-CE 3.39Å
64N97.8Very high96.2Very high61 Ų6133.9 Ų33.933%0.32618%0.183SC..  trans-89.27.2-177.667.96000113.2H66 S67N64-H66 VanDerWaalsContact C-N 3.32Å; N64-H66 WeakPolarHBondContact OD1-CA 3.41Å; N64-H66 WeakPolarHBondContact OD1-CB 3.28Å; N64-H66 PolarHBondContact OD1-N 3.49Å; N64-S67 PolarHBondContact N-O 3.3Å; N64-S67 PolarHBondContact OD1-N 2.85Å; N64-S67 PolarHBondContact OD1-O 2.74Å; N64-S67 VanDerWaalsContact OD1-O 3.05Å
65G97.8Very high96.6Very high5 Ų532.2 Ų32.25%0.05218%0.181CC..SBendtrans81.56.5-174.800000114.6N63 F233N63-G65 VanDerWaalsContact C-N 3.28Å; N63-G65 PolarHBondContact O-N 3.1Å; N63-G65 WeakPolarHBondContact OD1-CA 3.5Å; N63-G65 PolarHBondContact OD1-N 3.01Å; G65-F233 VanDerWaalsContact O-CD1 3.23Å; G65-F233 WeakPolarHBondContact O-CD1 3.19Å
66H97.9Very high96.8Very high40 Ų4031 Ų3119%0.18517%0.168CC..SBendtrans-132.9-30.9176-56.3-69.8000112.4W7 Y9 N64 N246W7-H66 AromaticContact CD2-CE1 3.97Å; W7-H66 AromaticContact CE2-CE1 3.78Å; W7-H66 AromaticContact CE2-NE2 3.94Å; W7-H66 AromaticContact CE3-ND1 3.94Å; W7-H66 HydrophobicContact CH2-CB 3.87Å; W7-H66 AromaticContact CH2-CD2 3.86Å; W7-H66 AromaticContact CH2-CE1 3.79Å; W7-H66 AromaticContact CH2-CG 3.41Å; W7-H66 VanDerWaalsContact CH2-CG 3.41Å; W7-H66 AromaticContact CH2-ND1 3.38Å; W7-H66 WeakPolarHBondContact CH2-ND1 3.47Å; W7-H66 AromaticContact CZ2-CD2 3.73Å; W7-H66 AromaticContact CZ2-CE1 3.7Å; W7-H66 AromaticContact CZ2-CG 3.79Å; W7-H66 AromaticContact CZ2-ND1 3.78Å; W7-H66 AromaticContact CZ2-NE2 3.69Å; W7-H66 HydrophobicContact CZ3-CB 4.44Å; W7-H66 AromaticContact CZ3-CE1 3.97Å; W7-H66 AromaticContact CZ3-CG 3.97Å; W7-H66 AromaticContact CZ3-ND1 3.48Å; W7-H66 WeakPolarHBondContact CZ3-ND1 3.31Å; W7-H66 PolarHBondContact O-CE1 3.34Å; W7-H66 VanDerWaalsContact O-CE1 3.31Å; Y9-H66 HydrophobicContact CE2-CB 4.42Å; N64-H66 VanDerWaalsContact C-N 3.32Å; N64-H66 WeakPolarHBondContact OD1-CA 3.41Å; N64-H66 WeakPolarHBondContact OD1-CB 3.28Å; N64-H66 PolarHBondContact OD1-N 3.49Å; H66-N246 WeakPolarHBondContact O-CB 3.48Å; H66-N246 PolarHBondContact O-ND2 3.45Å
67S98.7Very high96.7Very high3 Ų332.1 Ų32.12%0.02117%0.173CC..  trans-156.1171172179.80000109.5N64 F97 M243N64-S67 PolarHBondContact N-O 3.3Å; N64-S67 PolarHBondContact OD1-N 2.85Å; N64-S67 PolarHBondContact OD1-O 2.74Å; N64-S67 VanDerWaalsContact OD1-O 3.05Å; S67-F97 PolarHBondContact OG-N 3.03Å; S67-F97 PolarHBondContact OG-O 3.12Å; S67-M243 VanDerWaalsContact CA-SD 3.52Å
68V98.4Very high96.4Very high3 Ų335.1 Ų35.12%0.01818%0.181CC..EExtended strand (participates in β ladder)trans-79.6136.6152.166.90000110I61 S62 H96 F97 W99 F166 V169 L231I61-V68 HydrophobicContact CD1-CG2 3.63Å; I61-V68 HydrophobicContact CG1-CG2 3.53Å; S62-V68 CarbonylContact O-C 3.47Å; S62-V68 VanDerWaalsContact O-CA 3.28Å; S62-V68 WeakPolarHBondContact O-CA 3.4Å; V68-H96 WeakPolarHBondContact O-CA 3.47Å; V68-H96 VanDerWaalsContact O-CB 3.3Å; V68-H96 WeakPolarHBondContact O-CB 3.46Å; V68-F97 HydrophobicContact CG1-CD2 4Å; V68-W99 HydrophobicContact CG1-CH2 4.32Å; V68-W99 HydrophobicContact CG1-CZ3 4.33Å; V68-F166 HydrophobicContact CB-CE1 4.14Å; V68-F166 HydrophobicContact CG1-CE1 3.67Å; V68-F166 HydrophobicContact CG1-CZ 3.81Å; V68-F166 HydrophobicContact CG2-CD1 4.05Å; V68-F166 HydrophobicContact CG2-CE1 3.74Å; V68-V169 HydrophobicContact CG2-CG2 4.09Å; V68-L231 HydrophobicContact CB-CD1 3.79Å; V68-L231 HydrophobicContact CG1-CD1 4.01Å
69M98.6Very high96.3Very high32 Ų3235.3 Ų35.316%0.15818%0.182CC..EExtended strand (participates in β ladder)trans-134.4139-176.7-178.9-177.3-69.300110.5I61 S62 Q94 F95 H96I61-M69 CarbonylContact C-O 3.48Å; I61-M69 VanDerWaalsContact CA-O 3.31Å; I61-M69 WeakPolarHBondContact CA-O 3.42Å; S62-M69 PolarHBondContact N-O 3.37Å; S62-M69 PolarHBondContact O-N 2.9Å; M69-Q94 HydrophobicContact CE-CG 4.28Å; M69-Q94 HydrophobicContact CG-CB 3.89Å; M69-Q94 HydrophobicContact CG-CG 4.27Å; M69-Q94 HydrophobicContact SD-CB 3.96Å; M69-Q94 HydrophobicContact SD-CG 3.87Å; M69-F95 CarbonylContact C-O 3.55Å; M69-F95 WeakPolarHBondContact CA-O 3.43Å; M69-H96 HydrophobicContact CB-CB 4.27Å; M69-H96 HydrophobicContact CG-CB 4.45Å
70V98.7Very high96.3Very high1 Ų132.2 Ų32.21%0.00617%0.167CC..EExtended strand (participates in β ladder)trans-111.5123.5170-178.90000109.7N60 I61 F72 Q94 F95 L162 F178N60-V70 VanDerWaalsContact O-CA 3.28Å; N60-V70 WeakPolarHBondContact O-CA 3.15Å; I61-V70 HydrophobicContact CB-CG2 4.19Å; I61-V70 HydrophobicContact CD1-CG2 4.36Å; I61-V70 HydrophobicContact CG1-CG2 4.02Å; V70-F72 HydrophobicContact CB-CE2 4.22Å; V70-F72 HydrophobicContact CG1-CD2 4.49Å; V70-F72 HydrophobicContact CG1-CE2 3.73Å; V70-F72 HydrophobicContact CG1-CZ 3.99Å; V70-Q94 CarbonylContact O-C 3.51Å; V70-Q94 WeakPolarHBondContact O-CA 3.35Å; V70-Q94 VanDerWaalsContact O-CB 3.29Å; V70-Q94 WeakPolarHBondContact O-CB 3.18Å; V70-F95 HydrophobicContact CB-CD1 4.16Å; V70-F95 HydrophobicContact CB-CD2 4.48Å; V70-F95 HydrophobicContact CB-CE1 3.63Å; V70-F95 HydrophobicContact CB-CE2 3.98Å; V70-F95 HydrophobicContact CB-CZ 3.52Å; V70-F95 HydrophobicContact CG1-CE1 3.97Å; V70-F95 HydrophobicContact CG1-CZ 4.15Å; V70-F95 HydrophobicContact CG2-CE1 4.03Å; V70-F95 HydrophobicContact CG2-CE2 3.72Å; V70-F95 HydrophobicContact CG2-CZ 3.38Å; V70-F95 PolarHBondContact N-O 2.68Å; V70-F95 PolarHBondContact O-N 3.44Å; V70-L162 HydrophobicContact CG2-CD1 4.23Å; V70-F178 HydrophobicContact CG1-CD1 3.89Å; V70-F178 HydrophobicContact CG1-CE1 4.45Å; V70-F178 HydrophobicContact CG2-CD1 4.05Å; V70-F178 HydrophobicContact CG2-CE1 4.19Å
71E98.4Very high96.3Very high58 Ų5831.4 Ų31.427%0.27116%0.162SC..EExtended strand (participates in β ladder)trans-93.8148.3178.8-60.8-175.112300111.8L59 N60 K175L59-E71 PolarHBondContact N-O 3.04Å; N60-E71 VanDerWaalsContact CG-OE2 3.23Å; N60-E71 PolarHBondContact ND2-OE2 3.31Å; N60-E71 PolarHBondContact O-N 3.08Å; N60-E71 PolarHBondContact OD1-OE2 3.24Å; E71-K175 IonicContact OE2-NZ 3.17Å; E71-K175 PolarHBondContact OE2-NZ 2.81Å
72F98.1Very high96.3Very high2 Ų232.9 Ų32.91%0.00917%0.173CC..EExtended strand (participates in β ladder)trans-123.2154.7178.6-69.3-97000111.4C56 T57 V70 L92 K93 F95 P183C56-F72 HydrophobicContact CB-CD1 4.19Å; C56-F72 HydrophobicContact CB-CE1 4.28Å; T57-F72 WeakPolarHBondContact O-CA 3.11Å; V70-F72 HydrophobicContact CB-CE2 4.22Å; V70-F72 HydrophobicContact CG1-CD2 4.49Å; V70-F72 HydrophobicContact CG1-CE2 3.73Å; V70-F72 HydrophobicContact CG1-CZ 3.99Å; F72-L92 HydrophobicContact CB-CD2 4.41Å; F72-L92 HydrophobicContact CB-CG 4.44Å; F72-L92 HydrophobicContact CD1-CD2 3.96Å; F72-L92 HydrophobicContact CD2-CD2 3.69Å; F72-L92 HydrophobicContact CD2-CG 4.04Å; F72-L92 HydrophobicContact CE1-CD2 4.15Å; F72-L92 HydrophobicContact CE2-CD2 3.91Å; F72-L92 HydrophobicContact CG-CD2 3.73Å; F72-L92 HydrophobicContact CG-CG 4.18Å; F72-L92 HydrophobicContact CZ-CD2 4.13Å; F72-K93 PolarHBondContact N-O 3.44Å; F72-F95 AromaticContact CE2-CD1 3.47Å; F72-F95 HydrophobicContact CE2-CD1 3.47Å; F72-F95 VanDerWaalsContact CE2-CD1 3.47Å; F72-F95 AromaticContact CE2-CE1 3.65Å; F72-F95 HydrophobicContact CE2-CE1 3.65Å; F72-F95 AromaticContact CZ-CD1 3.88Å; F72-F95 HydrophobicContact CZ-CD1 3.88Å; F72-F95 AromaticContact CZ-CE1 3.69Å; F72-F95 HydrophobicContact CZ-CE1 3.69Å; F72-P183 HydrophobicContact CE1-CG 3.93Å; F72-P183 HydrophobicContact CE2-CG 4.47Å; F72-P183 HydrophobicContact CZ-CB 4.22Å; F72-P183 HydrophobicContact CZ-CG 3.7Å
73E97Very high96.2Very high85 Ų8532.8 Ų32.840%0.39717%0.174SC..  trans-68.4127.5166-171.8171.4-150.200110.3T57 L59 T75T57-E73 HydrophobicContact CG2-CB 4.43Å; T57-E73 PolarHBondContact O-N 3.07Å; T57-E73 PolarHBondContact OG1-OE2 3.34Å; L59-E73 HydrophobicContact CD2-CB 4.39Å; E73-T75 HydrophobicContact CG-CG2 4.01Å; E73-T75 WeakPolarHBondContact CG-OG1 3.45Å; E73-T75 PolarHBondContact OE1-OG1 2.86Å
74D96.1Very high96.1Very high29 Ų2933 Ų3316%0.15518%0.177CC..  trans-12426.8-175.263.3-28.9000112.9R91 K93 W125D74-R91 HydrophobicContact CB-CB 4.42Å; D74-R91 VanDerWaalsContact O-CD 3.22Å; D74-R91 WeakPolarHBondContact O-CD 3.48Å; D74-R91 PolarHBondContact O-NH1 2.93Å; D74-K93 HydrophobicContact CB-CD 4.46Å; D74-K93 IonicContact OD1-NZ 3.56Å; D74-K93 PolarHBondContact OD1-NZ 2.78Å; D74-K93 WeakPolarHBondContact OD2-CD 3.49Å; D74-K93 IonicContact OD2-NZ 3.52Å; D74-K93 PolarHBondContact OD2-NZ 2.74Å; D74-W125 PolarHBondContact OD2-NE1 3.13Å
75T93.7Very high96.1Very high93 Ų9331.8 Ų31.857%0.57117%0.172SC*.SBendtrans-76.2-24.3-177.254.80000113.2E73 R91E73-T75 HydrophobicContact CG-CG2 4.01Å; E73-T75 WeakPolarHBondContact CG-OG1 3.45Å; E73-T75 PolarHBondContact OE1-OG1 2.86Å; T75-R91 PolarHBondContact O-NH1 3.37Å
76D90.9Very high96Very high51 Ų5132.2 Ų32.227%0.27317%0.173SC..SBendtrans-135.3177.3177.370.832.7000112.9K78 R91D76-K78 VanDerWaalsContact C-N 3.31Å; D76-K78 PolarHBondContact O-N 3.37Å; D76-K78 WeakPolarHBondContact OD1-CB 3.25Å; D76-K78 WeakPolarHBondContact OD1-CG 3.47Å; D76-K78 PolarHBondContact OD1-N 3.14Å; D76-K78 VanDerWaalsContact OD2-CD 3.27Å; D76-K78 WeakPolarHBondContact OD2-CD 3.49Å; D76-K78 WeakPolarHBondContact OD2-CE 3.36Å; D76-K78 IonicContact OD2-NZ 2.73Å; D76-K78 PolarHBondContact OD2-NZ 2.7Å; D76-R91 WeakPolarHBondContact O-CD 3.37Å; D76-R91 PolarHBondContact O-NE 3.02Å
77D86.9Confident95.7Very high42 Ų4239.1 Ų39.123%0.22521%0.205CC..THydrogen-bonded Turntrans-87.78.8-175.9-7523.2000113.5T79 R91 R128D77-T79 PolarHBondContact O-N 3.24Å; D77-R91 IonicContact OD1-CZ 3.96Å; D77-R91 IonicContact OD1-NE 2.64Å; D77-R91 PolarHBondContact OD1-NE 2.8Å; D77-R91 IonicContact OD1-NH2 3.04Å; D77-R91 PolarHBondContact OD1-NH2 3.03Å; D77-R128 IonicContact OD1-NE 2.73Å; D77-R128 IonicContact OD2-CZ 3.68Å; D77-R128 IonicContact OD2-NE 2.74Å; D77-R128 PolarHBondContact OD2-NE 2.86Å; D77-R128 IonicContact OD2-NH2 3.67Å; D77-R128 PolarHBondContact OD2-NH2 2.78Å
78K87.6Confident95.5Very high125 Ų12542.1 Ų42.154%0.54322%0.221SC..THydrogen-bonded Turntrans-70.6-21-175.6-64.5175.3-171.7137.10113.4D76D76-K78 VanDerWaalsContact C-N 3.31Å; D76-K78 PolarHBondContact O-N 3.37Å; D76-K78 WeakPolarHBondContact OD1-CB 3.25Å; D76-K78 WeakPolarHBondContact OD1-CG 3.47Å; D76-K78 PolarHBondContact OD1-N 3.14Å; D76-K78 VanDerWaalsContact OD2-CD 3.27Å; D76-K78 WeakPolarHBondContact OD2-CD 3.49Å; D76-K78 WeakPolarHBondContact OD2-CE 3.36Å; D76-K78 IonicContact OD2-NZ 2.73Å; D76-K78 PolarHBondContact OD2-NZ 2.7Å
79T94.6Very high95.4Very high5 Ų543.8 Ų43.83%0.03123%0.232CC..SBendtrans-118.586.1177.6-48.10000109.4S52 Y53 C56 D77 R91 L92S52-T79 CarbonylContact O-C 3.6Å; S52-T79 VanDerWaalsContact O-CA 3.31Å; S52-T79 WeakPolarHBondContact O-CA 3.36Å; Y53-T79 HydrophobicContact CD1-CG2 3.53Å; Y53-T79 HydrophobicContact CE1-CG2 4.11Å; Y53-T79 HydrophobicContact CG-CG2 4.28Å; C56-T79 WeakPolarHBondContact CA-OG1 3.22Å; C56-T79 HydrophobicContact CB-CG2 3.49Å; C56-T79 VanDerWaalsContact CB-CG2 3.49Å; C56-T79 WeakPolarHBondContact CB-OG1 3.4Å; D77-T79 PolarHBondContact O-N 3.24Å; T79-R91 WeakPolarHBondContact O-CA 3.28Å; T79-L92 HydrophobicContact CG2-CB 3.72Å; T79-L92 HydrophobicContact CG2-CD2 3.79Å; T79-L92 HydrophobicContact CG2-CG 4.38Å; T79-L92 PolarHBondContact O-N 3.34Å
80A97.2Very high95.4Very high5 Ų542.6 Ų42.64%0.04123%0.226CC..EExtended strand (participates in β ladder)trans-148.3160.7-171.100000112.9S52 P89 F90S52-A80 PolarHBondContact N-O 3.08Å; S52-A80 PolarHBondContact O-N 2.62Å; A80-P89 HydrophobicContact CB-CB 4.24Å; A80-F90 CarbonylContact C-O 3.51Å; A80-F90 WeakPolarHBondContact CA-O 3.44Å; A80-F90 VanDerWaalsContact CB-O 3.29Å; A80-F90 WeakPolarHBondContact CB-O 3.46Å
81I98Very high95.4Very high0 Ų044.6 Ų44.60%023%0.233CC..EExtended strand (participates in β ladder)trans-104.6149164.461.4173.3000109.9I50 I51 Y53 F86 P89 F90 H124 A144 V146I50-I81 WeakPolarHBondContact O-CA 3.45Å; I51-I81 HydrophobicContact CG1-CG2 4.07Å; I51-I81 HydrophobicContact CG2-CG2 4.38Å; Y53-I81 HydrophobicContact CE1-CG2 4.31Å; I81-F86 HydrophobicContact CD1-CE2 4.04Å; I81-F86 HydrophobicContact CD1-CZ 4.49Å; I81-P89 CarbonylContact O-C 3.41Å; I81-P89 VanDerWaalsContact O-CA 3.26Å; I81-P89 WeakPolarHBondContact O-CA 3.39Å; I81-F90 HydrophobicContact CG1-CB 3.96Å; I81-F90 PolarHBondContact N-O 2.86Å; I81-F90 PolarHBondContact O-N 2.89Å; I81-H124 HydrophobicContact CD1-CB 4.29Å; I81-H124 HydrophobicContact CG1-CB 4.31Å; I81-H124 WeakPolarHBondContact CG2-NE2 3.14Å; I81-A144 HydrophobicContact CD1-CB 3.84Å; I81-V146 HydrophobicContact CD1-CG2 3.93Å; I81-V146 HydrophobicContact CG2-CG2 4.41Å
82S97.4Very high95.4Very high33 Ų3341.9 Ų41.923%0.23122%0.22CC..EExtended strand (participates in β ladder)trans-152.2179176.163.30000110.6I50I50-S82 PolarHBondContact N-O 3.31Å; I50-S82 PolarHBondContact O-N 3.08Å
83G97.2Very high95.4Very high14 Ų1444.4 Ų44.414%0.14423%0.232CC..EExtended strand (participates in β ladder)trans68.7-147.3-172.400000110.7P48 F86P48-G83 WeakPolarHBondContact O-CA 3.31Å; G83-F86 WeakPolarHBondContact O-CB 3.4Å; G83-F86 WeakPolarHBondContact O-CD2 3.48Å; G83-F86 PolarHBondContact O-N 2.69Å
84G97.4Very high95.5Very high5 Ų541.3 Ų41.35%0.05222%0.217CC..THydrogen-bonded Turntrans56.4-132.8-175.100000113.6K47 P48 F86 Y193K47-G84 PolarHBondContact N-O 2.93Å; K47-G84 VanDerWaalsContact O-CA 3.23Å; K47-G84 WeakPolarHBondContact O-CA 3.38Å; K47-G84 PolarHBondContact O-N 3.42Å; P48-G84 PolarHBondContact O-N 2.88Å; G84-F86 VanDerWaalsContact C-N 3.28Å; G84-Y193 WeakPolarHBondContact CA-OH 2.96Å
85P97.5Very high95.6Very high36 Ų3640 Ų4023%0.23421%0.21CC..THydrogen-bonded Turntrans-84.25.8173.537.1-37.4000113.8L46 T195 T210 I212L46-P85 HydrophobicContact CD2-CB 3.84Å; P85-T195 HydrophobicContact CB-CG2 4.37Å; P85-T195 HydrophobicContact CG-CG2 4.35Å; P85-T210 HydrophobicContact CG-CG2 4.1Å; P85-I212 HydrophobicContact CG-CD1 3.61Å
86F96.3Very high95.8Very high14 Ų1436.5 Ų36.56%0.06119%0.187CC..  trans-99142-170.7-53.2-69.2000112.9I81 G83 G84 F90 A144 T210 I212I81-F86 HydrophobicContact CD1-CE2 4.04Å; I81-F86 HydrophobicContact CD1-CZ 4.49Å; G83-F86 WeakPolarHBondContact O-CB 3.4Å; G83-F86 WeakPolarHBondContact O-CD2 3.48Å; G83-F86 PolarHBondContact O-N 2.69Å; G84-F86 VanDerWaalsContact C-N 3.28Å; F86-F90 HydrophobicContact CB-CD2 4.46Å; F86-F90 HydrophobicContact CB-CE2 4.2Å; F86-F90 HydrophobicContact CD1-CD2 4.04Å; F86-F90 AromaticContact CD1-CE2 3.55Å; F86-F90 HydrophobicContact CD1-CE2 3.55Å; F86-F90 AromaticContact CD1-CZ 3.97Å; F86-F90 HydrophobicContact CD1-CZ 3.97Å; F86-F90 HydrophobicContact CE1-CE2 4.22Å; F86-F90 HydrophobicContact CE1-CZ 4.3Å; F86-F90 HydrophobicContact CG-CD2 4.24Å; F86-F90 HydrophobicContact CG-CE2 4.07Å; F86-A144 HydrophobicContact CE1-CB 3.56Å; F86-A144 HydrophobicContact CE2-CB 4.22Å; F86-A144 HydrophobicContact CZ-CB 3.4Å; F86-A144 VanDerWaalsContact CZ-CB 3.4Å; F86-T210 HydrophobicContact CE1-CG2 3.58Å; F86-T210 HydrophobicContact CZ-CG2 3.85Å; F86-I212 HydrophobicContact CE2-CD1 3.79Å; F86-I212 HydrophobicContact CE2-CG1 3.74Å; F86-I212 HydrophobicContact CZ-CD1 3.95Å; F86-I212 HydrophobicContact CZ-CG1 3.82Å
87E91.2Very high96.2Very high185 Ų18534.1 Ų34.186%0.86417%0.174SC*.SBendtrans-86.2-37170.5-63.3-176166.300112.1
88N93.6Very high96.8Very high66 Ų6632.2 Ų32.235%0.35316%0.164SC..SBendtrans-112.4155-177.1-67.2-63.3000111.1F90 R128N88-F90 VanDerWaalsContact O-CD2 3.27Å; N88-F90 WeakPolarHBondContact O-CD2 3.24Å; N88-R128 HydrophobicContact CB-CB 4.28Å; N88-R128 HydrophobicContact CB-CG 4.42Å
89P96.4Very high97.3Very high38 Ų3826.2 Ų26.225%0.24714%0.138CC..  trans-68.2144.5168.529-34.3000111.5A80 I81 R128A80-P89 HydrophobicContact CB-CB 4.24Å; I81-P89 CarbonylContact O-C 3.41Å; I81-P89 VanDerWaalsContact O-CA 3.26Å; I81-P89 WeakPolarHBondContact O-CA 3.39Å; P89-R128 HydrophobicContact CG-CG 4.08Å
90F98.5Very high97.5Very high8 Ų826 Ų264%0.03514%0.137CC..EExtended strand (participates in β ladder)trans-115.5124175.2-74.6-120.7000109.7A80 I81 F86 N88 H124 W125 N126 D141 A144A80-F90 CarbonylContact C-O 3.51Å; A80-F90 WeakPolarHBondContact CA-O 3.44Å; A80-F90 VanDerWaalsContact CB-O 3.29Å; A80-F90 WeakPolarHBondContact CB-O 3.46Å; I81-F90 HydrophobicContact CG1-CB 3.96Å; I81-F90 PolarHBondContact N-O 2.86Å; I81-F90 PolarHBondContact O-N 2.89Å; F86-F90 HydrophobicContact CB-CD2 4.46Å; F86-F90 HydrophobicContact CB-CE2 4.2Å; F86-F90 HydrophobicContact CD1-CD2 4.04Å; F86-F90 AromaticContact CD1-CE2 3.55Å; F86-F90 HydrophobicContact CD1-CE2 3.55Å; F86-F90 AromaticContact CD1-CZ 3.97Å; F86-F90 HydrophobicContact CD1-CZ 3.97Å; F86-F90 HydrophobicContact CE1-CE2 4.22Å; F86-F90 HydrophobicContact CE1-CZ 4.3Å; F86-F90 HydrophobicContact CG-CD2 4.24Å; F86-F90 HydrophobicContact CG-CE2 4.07Å; N88-F90 VanDerWaalsContact O-CD2 3.27Å; N88-F90 WeakPolarHBondContact O-CD2 3.24Å; F90-H124 HydrophobicContact CB-CB 3.58Å; F90-H124 PolarHBondContact O-CD2 3.14Å; F90-W125 CarbonylContact C-O 3.46Å; F90-W125 VanDerWaalsContact CA-O 3.31Å; F90-W125 WeakPolarHBondContact CA-O 3.47Å; F90-N126 HydrophobicContact CD1-CB 3.94Å; F90-N126 HydrophobicContact CE1-CB 3.54Å; F90-N126 HydrophobicContact CE2-CB 4.26Å; F90-N126 HydrophobicContact CG-CB 4.47Å; F90-N126 HydrophobicContact CZ-CB 3.7Å; F90-D141 WeakPolarHBondContact CZ-O 3.37Å; F90-A144 HydrophobicContact CB-CB 4.17Å; F90-A144 HydrophobicContact CD1-CB 3.47Å; F90-A144 VanDerWaalsContact CD1-CB 3.47Å; F90-A144 HydrophobicContact CD2-CB 4.46Å; F90-A144 HydrophobicContact CE1-CB 3.89Å; F90-A144 HydrophobicContact CG-CB 3.8Å
91R98.4Very high97.5Very high43 Ų4328.9 Ų28.916%0.16215%0.154CC..EExtended strand (participates in β ladder)trans-76.2134.7-177.1-63.5-176.6-175.2177.5-2.7111D74 T75 D76 D77 T79 K93 H124 W125 A127D74-R91 HydrophobicContact CB-CB 4.42Å; D74-R91 VanDerWaalsContact O-CD 3.22Å; D74-R91 WeakPolarHBondContact O-CD 3.48Å; D74-R91 PolarHBondContact O-NH1 2.93Å; T75-R91 PolarHBondContact O-NH1 3.37Å; D76-R91 WeakPolarHBondContact O-CD 3.37Å; D76-R91 PolarHBondContact O-NE 3.02Å; D77-R91 IonicContact OD1-CZ 3.96Å; D77-R91 IonicContact OD1-NE 2.64Å; D77-R91 PolarHBondContact OD1-NE 2.8Å; D77-R91 IonicContact OD1-NH2 3.04Å; D77-R91 PolarHBondContact OD1-NH2 3.03Å; T79-R91 WeakPolarHBondContact O-CA 3.28Å; R91-K93 PolarHBondContact O-N 2.79Å; R91-H124 CarbonylContact O-C 3.56Å; R91-H124 WeakPolarHBondContact O-CA 3.37Å; R91-H124 WeakPolarHBondContact O-CB 3.4Å; R91-W125 PolarHBondContact N-O 3.19Å; R91-W125 PolarHBondContact O-N 2.78Å; R91-A127 VanDerWaalsContact CD-CB 3.5Å; R91-A127 HydrophobicContact CG-CB 3.98Å
92L98.6Very high97.2Very high0 Ų035.1 Ų35.10%018%0.181CC..EExtended strand (participates in β ladder)trans-66.7124.6173.9179.266.7000109.4Y53 F72 T79 Q94 L122 H124 P183Y53-L92 HydrophobicContact CD1-CD2 4.5Å; Y53-L92 HydrophobicContact CE1-CB 4.19Å; Y53-L92 HydrophobicContact CE1-CD2 4.14Å; F72-L92 HydrophobicContact CB-CD2 4.41Å; F72-L92 HydrophobicContact CB-CG 4.44Å; F72-L92 HydrophobicContact CD1-CD2 3.96Å; F72-L92 HydrophobicContact CD2-CD2 3.69Å; F72-L92 HydrophobicContact CD2-CG 4.04Å; F72-L92 HydrophobicContact CE1-CD2 4.15Å; F72-L92 HydrophobicContact CE2-CD2 3.91Å; F72-L92 HydrophobicContact CG-CD2 3.73Å; F72-L92 HydrophobicContact CG-CG 4.18Å; F72-L92 HydrophobicContact CZ-CD2 4.13Å; T79-L92 HydrophobicContact CG2-CB 3.72Å; T79-L92 HydrophobicContact CG2-CD2 3.79Å; T79-L92 HydrophobicContact CG2-CG 4.38Å; T79-L92 PolarHBondContact O-N 3.34Å; L92-Q94 WeakPolarHBondContact CD1-O 3.39Å; L92-L122 HydrophobicContact CD1-CB 4.1Å; L92-L122 HydrophobicContact CD1-CD2 4.34Å; L92-H124 WeakPolarHBondContact CA-CD2 3.38Å; L92-H124 PolarHBondContact N-CD2 3.47Å; L92-P183 HydrophobicContact CD2-CG 3.7Å
93K98.5Very high96.9Very high56 Ų5636.8 Ų36.824%0.24319%0.185CC..EExtended strand (participates in β ladder)trans-95.1-49.6174.4-17761.8176.7178.30111.7F72 D74 R91 V123 F133F72-K93 PolarHBondContact N-O 3.44Å; D74-K93 HydrophobicContact CB-CD 4.46Å; D74-K93 IonicContact OD1-NZ 3.56Å; D74-K93 PolarHBondContact OD1-NZ 2.78Å; D74-K93 WeakPolarHBondContact OD2-CD 3.49Å; D74-K93 IonicContact OD2-NZ 3.52Å; D74-K93 PolarHBondContact OD2-NZ 2.74Å; R91-K93 PolarHBondContact O-N 2.79Å; K93-V123 PolarHBondContact N-O 2.79Å; K93-F133 HydrophobicContact CB-CD2 4.12Å; K93-F133 HydrophobicContact CB-CE2 4.09Å; K93-F133 HydrophobicContact CD-CD2 4.4Å; K93-F133 HydrophobicContact CG-CD2 3.92Å; K93-F133 HydrophobicContact CG-CE2 4.06Å; K93-F133 HydrophobicContact CG-CG 4.49Å
94Q98.7Very high96.7Very high20 Ų2040 Ų409%0.09321%0.205CC..EExtended strand (participates in β ladder)trans-161.2164.9-173.155.184.6-9.300110.4M69 V70 L92 H96 V123M69-Q94 HydrophobicContact CE-CG 4.28Å; M69-Q94 HydrophobicContact CG-CB 3.89Å; M69-Q94 HydrophobicContact CG-CG 4.27Å; M69-Q94 HydrophobicContact SD-CB 3.96Å; M69-Q94 HydrophobicContact SD-CG 3.87Å; V70-Q94 CarbonylContact O-C 3.51Å; V70-Q94 WeakPolarHBondContact O-CA 3.35Å; V70-Q94 VanDerWaalsContact O-CB 3.29Å; V70-Q94 WeakPolarHBondContact O-CB 3.18Å; L92-Q94 WeakPolarHBondContact CD1-O 3.39Å; Q94-H96 PolarHBondContact NE2-ND1 3.25Å; Q94-H96 PolarHBondContact OE1-ND1 2.94Å; Q94-V123 HydrophobicContact CG-CB 4.25Å; Q94-V123 PolarHBondContact N-O 2.86Å; Q94-V123 PolarHBondContact O-N 3.48Å
95F98.8Very high96.6Very high1 Ų142.6 Ų42.60%0.00422%0.216CC..EExtended strand (participates in β ladder)trans-129.5157.2156.773.2-105.6000111.6M69 V70 F72 F97 L120 H121 L122 L162 F181 P183 L186M69-F95 CarbonylContact C-O 3.55Å; M69-F95 WeakPolarHBondContact CA-O 3.43Å; V70-F95 HydrophobicContact CB-CD1 4.16Å; V70-F95 HydrophobicContact CB-CD2 4.48Å; V70-F95 HydrophobicContact CB-CE1 3.63Å; V70-F95 HydrophobicContact CB-CE2 3.98Å; V70-F95 HydrophobicContact CB-CZ 3.52Å; V70-F95 HydrophobicContact CG1-CE1 3.97Å; V70-F95 HydrophobicContact CG1-CZ 4.15Å; V70-F95 HydrophobicContact CG2-CE1 4.03Å; V70-F95 HydrophobicContact CG2-CE2 3.72Å; V70-F95 HydrophobicContact CG2-CZ 3.38Å; V70-F95 PolarHBondContact N-O 2.68Å; V70-F95 PolarHBondContact O-N 3.44Å; F72-F95 AromaticContact CE2-CD1 3.47Å; F72-F95 HydrophobicContact CE2-CD1 3.47Å; F72-F95 VanDerWaalsContact CE2-CD1 3.47Å; F72-F95 AromaticContact CE2-CE1 3.65Å; F72-F95 HydrophobicContact CE2-CE1 3.65Å; F72-F95 AromaticContact CZ-CD1 3.88Å; F72-F95 HydrophobicContact CZ-CD1 3.88Å; F72-F95 AromaticContact CZ-CE1 3.69Å; F72-F95 HydrophobicContact CZ-CE1 3.69Å; F95-F97 AromaticContact CD2-CE2 3.91Å; F95-F97 HydrophobicContact CD2-CE2 3.91Å; F95-F97 HydrophobicContact CD2-CZ 4.25Å; F95-F97 AromaticContact CE2-CE2 3.61Å; F95-F97 HydrophobicContact CE2-CE2 3.61Å; F95-F97 AromaticContact CE2-CZ 3.95Å; F95-F97 HydrophobicContact CE2-CZ 3.95Å; F95-L120 HydrophobicContact CB-CD1 3.81Å; F95-L120 HydrophobicContact CD2-CD1 3.51Å; F95-L120 HydrophobicContact CE2-CD1 4.38Å; F95-L120 HydrophobicContact CG-CD1 3.88Å; F95-H121 CarbonylContact C-O 3.48Å; F95-H121 WeakPolarHBondContact CA-O 3.44Å; F95-H121 WeakPolarHBondContact CB-O 3.36Å; F95-L122 HydrophobicContact CB-CB 4.44Å; F95-L122 HydrophobicContact CB-CD2 3.97Å; F95-L122 HydrophobicContact CB-CG 4.1Å; F95-L122 HydrophobicContact CD1-CD2 4.33Å; F95-L122 HydrophobicContact CG-CD2 4.43Å; F95-L162 HydrophobicContact CE2-CD1 3.54Å; F95-L162 HydrophobicContact CZ-CD1 3.51Å; F95-F181 AromaticContact CE1-CD1 3.88Å; F95-F181 HydrophobicContact CE1-CD1 3.88Å; F95-F181 AromaticContact CE1-CE1 3.62Å; F95-F181 HydrophobicContact CE1-CE1 3.62Å; F95-F181 HydrophobicContact CZ-CD1 4.05Å; F95-F181 AromaticContact CZ-CE1 3.56Å; F95-F181 HydrophobicContact CZ-CE1 3.56Å; F95-F181 HydrophobicContact CZ-CZ 4.36Å; F95-P183 HydrophobicContact CD1-CB 3.94Å; F95-P183 HydrophobicContact CE1-CB 4Å; F95-L186 HydrophobicContact CE2-CD1 4.33Å; F95-L186 HydrophobicContact CZ-CD1 4.25Å
96H98.9Very high96.6Very high19 Ų1940.9 Ų40.99%0.08821%0.205CC..EExtended strand (participates in β ladder)trans-151.3178.2177.161.8-76.8000110.6V68 M69 Q94 H98 L120 H121V68-H96 WeakPolarHBondContact O-CA 3.47Å; V68-H96 VanDerWaalsContact O-CB 3.3Å; V68-H96 WeakPolarHBondContact O-CB 3.46Å; M69-H96 HydrophobicContact CB-CB 4.27Å; M69-H96 HydrophobicContact CG-CB 4.45Å; Q94-H96 PolarHBondContact NE2-ND1 3.25Å; Q94-H96 PolarHBondContact OE1-ND1 2.94Å; H96-H98 AromaticContact CD2-NE2 3.55Å; H96-H98 AromaticContact NE2-NE2 3.43Å; H96-H98 PolarHBondContact NE2-NE2 3.01Å; H96-L120 WeakPolarHBondContact O-CD1 3.24Å; H96-H121 PolarHBondContact N-O 2.79Å; H96-H121 AromaticContact NE2-ND1 3.67Å; H96-H121 PolarHBondContact O-N 3.29Å
97F98.9Very high96.7Very high1 Ų140.5 Ų40.50%0.00420%0.204CC..EExtended strand (participates in β ladder)trans-132.6153.2-175.8-57.3-99.6000112.2S67 V68 F95 W99 E119 L120 L150 M159 L162 L186 F228 N246S67-F97 PolarHBondContact OG-N 3.03Å; S67-F97 PolarHBondContact OG-O 3.12Å; V68-F97 HydrophobicContact CG1-CD2 4Å; F95-F97 AromaticContact CD2-CE2 3.91Å; F95-F97 HydrophobicContact CD2-CE2 3.91Å; F95-F97 HydrophobicContact CD2-CZ 4.25Å; F95-F97 AromaticContact CE2-CE2 3.61Å; F95-F97 HydrophobicContact CE2-CE2 3.61Å; F95-F97 AromaticContact CE2-CZ 3.95Å; F95-F97 HydrophobicContact CE2-CZ 3.95Å; F97-W99 HydrophobicContact CB-CE3 3.78Å; F97-W99 HydrophobicContact CB-CZ3 3.87Å; F97-W99 VanDerWaalsContact O-CZ3 3.24Å; F97-W99 WeakPolarHBondContact O-CZ3 3.49Å; F97-E119 CarbonylContact C-O 3.55Å; F97-E119 VanDerWaalsContact CA-O 3.3Å; F97-E119 WeakPolarHBondContact CA-O 3.49Å; F97-L120 HydrophobicContact CD1-CB 3.74Å; F97-L120 HydrophobicContact CD1-CD1 4.07Å; F97-L120 HydrophobicContact CD1-CG 4.48Å; F97-L120 HydrophobicContact CE1-CB 3.71Å; F97-L120 HydrophobicContact CE1-CD1 3.72Å; F97-L120 HydrophobicContact CE1-CD2 4.38Å; F97-L120 HydrophobicContact CE1-CG 4.14Å; F97-L120 HydrophobicContact CE2-CD1 4.33Å; F97-L120 HydrophobicContact CZ-CD1 3.86Å; F97-L150 HydrophobicContact CD1-CD1 4.42Å; F97-L150 HydrophobicContact CD1-CD2 4.3Å; F97-L150 HydrophobicContact CE1-CD2 4.16Å; F97-M159 HydrophobicContact CE1-CE 4Å; F97-M159 HydrophobicContact CZ-CE 4.08Å; F97-M159 HydrophobicContact CZ-SD 4.37Å; F97-L162 HydrophobicContact CE2-CD1 4.06Å; F97-L162 HydrophobicContact CE2-CD2 3.82Å; F97-L162 HydrophobicContact CZ-CD1 4.27Å; F97-L162 HydrophobicContact CZ-CD2 4.1Å; F97-L186 HydrophobicContact CZ-CD1 4.14Å; F97-F228 HydrophobicContact CB-CD1 4.47Å; F97-F228 HydrophobicContact CB-CE1 3.96Å; F97-F228 AromaticContact CD1-CE1 3.95Å; F97-F228 HydrophobicContact CD1-CE1 3.95Å; F97-F228 HydrophobicContact CD1-CZ 4.23Å; F97-F228 AromaticContact CD2-CE1 3.7Å; F97-F228 HydrophobicContact CD2-CE1 3.7Å; F97-F228 HydrophobicContact CD2-CZ 4.39Å; F97-F228 HydrophobicContact CE1-CE1 4.3Å; F97-F228 HydrophobicContact CE1-CZ 4.2Å; F97-F228 HydrophobicContact CE2-CE1 4.06Å; F97-F228 HydrophobicContact CE2-CZ 4.34Å; F97-F228 AromaticContact CG-CE1 3.63Å; F97-F228 HydrophobicContact CG-CE1 3.63Å; F97-F228 HydrophobicContact CG-CZ 4.33Å; F97-F228 HydrophobicContact CZ-CE1 4.36Å; F97-F228 HydrophobicContact CZ-CZ 4.26Å; F97-N246 PolarHBondContact O-ND2 3.04Å
98H98.9Very high97.1Very high2 Ų231.7 Ų31.71%0.00916%0.163CC..EExtended strand (participates in β ladder)trans-115.9139.4165.6-64.2-86.9000108.6H96 G106 E108 S118 E119 H121 N246 F247H96-H98 AromaticContact CD2-NE2 3.55Å; H96-H98 AromaticContact NE2-NE2 3.43Å; H96-H98 PolarHBondContact NE2-NE2 3.01Å; H98-G106 CarbonylContact C-O 3.54Å; H98-G106 VanDerWaalsContact C-O 3.24Å; H98-E108 HydrophobicContact CB-CG 3.96Å; H98-E108 IonicContact CD2-OE2 2.95Å; H98-E108 IonicContact CE1-OE1 3.48Å; H98-E108 IonicContact CE1-OE2 2.64Å; H98-E108 IonicContact CG-OE2 2.64Å; H98-E108 IonicContact ND1-OE1 2.79Å; H98-E108 IonicContact ND1-OE2 2.62Å; H98-E108 IonicContact NE2-OE2 3.87Å; H98-E108 PolarHBondContact NE2-OE2 2.83Å; H98-S118 CarbonylContact O-C 3.24Å; H98-S118 WeakPolarHBondContact O-CA 3.5Å; H98-S118 VanDerWaalsContact O-CB 3.25Å; H98-S118 WeakPolarHBondContact O-CB 3.3Å; H98-S118 PolarHBondContact O-OG 3.03Å; H98-E119 PolarHBondContact N-O 3.34Å; H98-E119 PolarHBondContact O-N 3.36Å; H98-H121 AromaticContact CD2-CE1 3.45Å; H98-H121 PolarHBondContact CD2-CE1 2.74Å; H98-H121 VanDerWaalsContact CD2-CE1 3.45Å; H98-H121 AromaticContact CD2-ND1 3.59Å; H98-H121 AromaticContact NE2-CE1 3.63Å; H98-H121 AromaticContact NE2-ND1 3.53Å; H98-N246 PolarHBondContact ND1-O 3.29Å; H98-F247 HydrophobicContact CB-CB 4.05Å
99W98.9Very high97.4Very high0 Ų028.6 Ų28.60%015%0.146CC..EExtended strand (participates in β ladder)trans-153.2158.7-179.764.190.9000113.2V68 F97 G106 L225 F228 L231 M243 N245 N246V68-W99 HydrophobicContact CG1-CH2 4.32Å; V68-W99 HydrophobicContact CG1-CZ3 4.33Å; F97-W99 HydrophobicContact CB-CE3 3.78Å; F97-W99 HydrophobicContact CB-CZ3 3.87Å; F97-W99 VanDerWaalsContact O-CZ3 3.24Å; F97-W99 WeakPolarHBondContact O-CZ3 3.49Å; W99-G106 WeakPolarHBondContact CA-O 3.45Å; W99-G106 PolarHBondContact N-O 3.46Å; W99-L225 HydrophobicContact CB-CD1 4.35Å; W99-F228 HydrophobicContact CD2-CB 3.99Å; W99-F228 HydrophobicContact CD2-CD1 4.01Å; W99-F228 HydrophobicContact CD2-CG 4.43Å; W99-F228 AromaticContact CE3-CD1 3.77Å; W99-F228 HydrophobicContact CE3-CD1 3.77Å; W99-F228 HydrophobicContact CG-CB 4.12Å; W99-F228 HydrophobicContact CH2-CD1 4.39Å; W99-F228 HydrophobicContact CZ2-CB 4.34Å; W99-F228 AromaticContact CZ3-CD1 3.99Å; W99-F228 HydrophobicContact CZ3-CD1 3.99Å; W99-L231 HydrophobicContact CH2-CD1 3.76Å; W99-L231 HydrophobicContact CZ2-CB 4.41Å; W99-L231 HydrophobicContact CZ2-CD1 3.85Å; W99-M243 HydrophobicContact CH2-CG 3.92Å; W99-M243 HydrophobicContact CH2-SD 3.39Å; W99-M243 WeakPolarHBondContact CH2-SD 3.48Å; W99-M243 HydrophobicContact CZ2-CB 4.03Å; W99-M243 HydrophobicContact CZ2-CG 3.45Å; W99-M243 VanDerWaalsContact CZ2-CG 3.45Å; W99-M243 HydrophobicContact CZ2-SD 3.52Å; W99-M243 VanDerWaalsContact CZ2-SD 3.52Å; W99-M243 PolarHBondContact NE1-O 2.9Å; W99-N245 WeakPolarHBondContact O-CA 3.19Å; W99-N245 PolarHBondContact O-N 3.2Å; W99-N246 WeakPolarHBondContact CZ3-ND2 3.37Å; W99-N246 PolarHBondContact N-OD1 3.38Å; W99-N246 PolarHBondContact O-N 2.85Å; W99-N246 PolarHBondContact O-OD1 3.15Å; W99-N246 VanDerWaalsContact O-OD1 3.06Å
100G98.1Very high97.5Very high0 Ų027.4 Ų27.40%014%0.138CC..  trans-110.6167-17800000113.7K102 Q105 P117 R229 N245G100-K102 VanDerWaalsContact C-N 3.28Å; G100-K102 PolarHBondContact O-N 3.48Å; G100-Q105 VanDerWaalsContact CA-O 3.31Å; G100-Q105 WeakPolarHBondContact CA-O 3.38Å; G100-Q105 PolarHBondContact N-O 3.49Å; G100-P117 PolarHBondContact N-O 2.77Å; G100-R229 PolarHBondContact O-NE 3.17Å; G100-R229 PolarHBondContact O-NH2 2.77Å; G100-N245 WeakPolarHBondContact CA-OD1 3.48Å
101T96.8Very high97.5Very high65 Ų6528.3 Ų28.340%0.39914%0.143SC..SBendtrans-68.1-27173.4-46.50000112.7R229 V244 N245T101-R229 VanDerWaalsContact O-CZ 3.23Å; T101-R229 PolarHBondContact O-NE 2.88Å; T101-R229 PolarHBondContact O-NH2 3.05Å; T101-V244 WeakPolarHBondContact OG1-CB 3.04Å; T101-V244 VanDerWaalsContact OG1-CG2 3.31Å; T101-V244 WeakPolarHBondContact OG1-CG2 3.15Å; T101-N245 PolarHBondContact N-OD1 3.31Å; T101-N245 PolarHBondContact OG1-ND2 3.22Å; T101-N245 PolarHBondContact OG1-OD1 2.86Å
102K92.6Very high97.5Very high131 Ų13129.9 Ų29.957%0.5716%0.155SC*.SBendtrans-118.6157.8-177-61.5179.9-179.6177.60110.6G100 S104 Q105 R229G100-K102 VanDerWaalsContact C-N 3.28Å; G100-K102 PolarHBondContact O-N 3.48Å; K102-S104 PolarHBondContact O-N 3.07Å; K102-Q105 HydrophobicContact CB-CG 4.3Å; K102-Q105 PolarHBondContact O-N 2.83Å; K102-R229 VanDerWaalsContact C-NH2 3.3Å; K102-R229 PolarHBondContact O-NH2 3.27Å
103H90.8Very high97.5Very high68 Ų6832.3 Ų32.332%0.31518%0.18SC..THydrogen-bonded Turntrans-66.2-22.4176.4-57.9153.8000113.6Q105 P117 I152 E222 R229H103-Q105 VanDerWaalsContact C-N 3.26Å; H103-Q105 PolarHBondContact O-N 2.59Å; H103-P117 WeakPolarHBondContact O-CD 3.48Å; H103-P117 VanDerWaalsContact O-CG 3.23Å; H103-P117 WeakPolarHBondContact O-CG 3.14Å; H103-I152 HydrophobicContact CB-CG1 4.26Å; H103-E222 IonicContact CE1-OE1 3.89Å; H103-E222 PolarHBondContact CE1-OE1 3.08Å; H103-E222 VanDerWaalsContact CE1-OE1 3.24Å; H103-E222 IonicContact NE2-OE1 2.58Å; H103-R229 PolarHBondContact NE2-NH1 3.02Å
104S92.6Very high97.5Very high81 Ų8136.9 Ų36.957%0.56620%0.199SC*.THydrogen-bonded Turntrans-84.48.9-179.664.30000113.8K102 P115K102-S104 PolarHBondContact O-N 3.07Å; S104-P115 WeakPolarHBondContact O-CG 3.5Å
105Q95Very high97.5Very high61 Ų6138.5 Ų38.529%0.28521%0.212SC..  trans-159.4152.1179.770-171.142.400111.1G100 K102 H103 F116 N245 F247G100-Q105 VanDerWaalsContact CA-O 3.31Å; G100-Q105 WeakPolarHBondContact CA-O 3.38Å; G100-Q105 PolarHBondContact N-O 3.49Å; K102-Q105 HydrophobicContact CB-CG 4.3Å; K102-Q105 PolarHBondContact O-N 2.83Å; H103-Q105 VanDerWaalsContact C-N 3.26Å; H103-Q105 PolarHBondContact O-N 2.59Å; Q105-F116 CarbonylContact C-O 3.52Å; Q105-F116 VanDerWaalsContact C-O 3.25Å; Q105-N245 PolarHBondContact NE2-OD1 2.79Å; Q105-F247 HydrophobicContact CB-CZ 4.33Å; Q105-F247 HydrophobicContact CG-CE1 4.45Å; Q105-F247 HydrophobicContact CG-CZ 4.42Å
106G98.3Very high97.4Very high0 Ų040 Ų400%022%0.219CC..  trans149.2-27.7172.300000115.4H98 W99 F116 P117H98-G106 CarbonylContact C-O 3.54Å; H98-G106 VanDerWaalsContact C-O 3.24Å; W99-G106 WeakPolarHBondContact CA-O 3.45Å; W99-G106 PolarHBondContact N-O 3.46Å; G106-F116 CarbonylContact C-O 3.45Å; G106-F116 WeakPolarHBondContact CA-O 3.42Å; G106-F116 PolarHBondContact N-O 3.4Å; G106-P117 WeakPolarHBondContact CA-O 3.5Å
107S98.9Very high97.4Very high5 Ų539.6 Ų39.64%0.03522%0.217CC..  trans-67.2154.3166.267.40000111.1H109 P115 F116 E119S107-H109 WeakPolarHBondContact CB-O 3.49Å; S107-H109 PolarHBondContact OG-O 3.25Å; S107-P115 WeakPolarHBondContact OG-CA 3.33Å; S107-F116 PolarHBondContact N-O 2.92Å; S107-F116 PolarHBondContact OG-N 2.82Å; S107-E119 WeakPolarHBondContact CB-OE2 3.46Å
108E98.9Very high97.4Very high1 Ų139.5 Ų39.51%0.00522%0.217CC..SBendtrans-88.2-51175.9-82.6-160134.800110P32 H98 E119 H121 T201 F247 R248P32-E108 HydrophobicContact CB-CB 3.8Å; P32-E108 WeakPolarHBondContact CB-O 3.46Å; P32-E108 VanDerWaalsContact CG-C 3.47Å; P32-E108 HydrophobicContact CG-CB 3.7Å; P32-E108 HydrophobicContact CG-CG 4.46Å; P32-E108 WeakPolarHBondContact CG-O 3.49Å; H98-E108 HydrophobicContact CB-CG 3.96Å; H98-E108 IonicContact CD2-OE2 2.95Å; H98-E108 IonicContact CE1-OE1 3.48Å; H98-E108 IonicContact CE1-OE2 2.64Å; H98-E108 IonicContact CG-OE2 2.64Å; H98-E108 IonicContact ND1-OE1 2.79Å; H98-E108 IonicContact ND1-OE2 2.62Å; H98-E108 IonicContact NE2-OE2 3.87Å; H98-E108 PolarHBondContact NE2-OE2 2.83Å; E108-E119 PolarHBondContact N-OE2 3.46Å; E108-H121 IonicContact OE2-CE1 2.77Å; E108-H121 PolarHBondContact OE2-CE1 3.26Å; E108-H121 IonicContact OE2-NE2 3.69Å; E108-T201 WeakPolarHBondContact OE1-CB 3.41Å; E108-T201 PolarHBondContact OE1-OG1 3Å; E108-T201 WeakPolarHBondContact OE2-CB 3.37Å; E108-T201 WeakPolarHBondContact OE2-CG2 3.2Å; E108-T201 PolarHBondContact OE2-OG1 2.77Å; E108-F247 HydrophobicContact CG-CB 3.61Å; E108-R248 VanDerWaalsContact OE1-CB 3.22Å; E108-R248 WeakPolarHBondContact OE1-CB 3.47Å; E108-R248 PolarHBondContact OE1-N 3.34Å
109H98.9Very high97.4Very high0 Ų039.4 Ų39.40%022%0.216CC..SBendtrans-71.4154.2167.9-65.888.4000110.5S107 E119 F149 Y196 W211S107-H109 WeakPolarHBondContact CB-O 3.49Å; S107-H109 PolarHBondContact OG-O 3.25Å; H109-E119 IonicContact CE1-OE1 3.6Å; H109-E119 IonicContact CG-OE1 3.85Å; H109-E119 PolarHBondContact N-OE2 2.66Å; H109-E119 IonicContact ND1-OE1 3.51Å; H109-E119 PolarHBondContact ND1-OE1 3.06Å; H109-E119 IonicContact ND1-OE2 3.38Å; H109-F149 HydrophobicContact CB-CE1 3.79Å; H109-F149 HydrophobicContact CB-CZ 3.6Å; H109-F149 WeakPolarHBondContact O-CE1 3.39Å; H109-Y196 AromaticContact NE2-CE1 3.55Å; H109-Y196 AromaticContact NE2-CZ 3.5Å; H109-Y196 PolarHBondContact NE2-OH 3.19Å; H109-W211 AromaticContact CE1-CD2 3.68Å; H109-W211 AromaticContact CE1-CE2 3.95Å; H109-W211 AromaticContact CE1-CE3 3.42Å; H109-W211 VanDerWaalsContact CE1-CE3 3.42Å; H109-W211 AromaticContact CE1-CH2 3.84Å; H109-W211 AromaticContact CE1-CZ3 3.5Å; H109-W211 VanDerWaalsContact CE1-CZ3 3.5Å; H109-W211 WeakPolarHBondContact CE1-CZ3 3.4Å; H109-W211 AromaticContact NE2-CD2 4Å
110T98.9Very high97.4Very high14 Ų1439.4 Ų39.49%0.08622%0.216CC..EExtended strand (participates in β ladder)trans-128.5155.1171.547.80000108.6I33 D34 I35 K114 P115 P250I33-T110 PolarHBondContact O-N 2.84Å; D34-T110 WeakPolarHBondContact CA-OG1 3.38Å; D34-T110 WeakPolarHBondContact CB-OG1 3.19Å; D34-T110 PolarHBondContact OD1-OG1 3.16Å; D34-T110 VanDerWaalsContact OD1-OG1 3.07Å; I35-T110 PolarHBondContact N-O 2.64Å; T110-K114 WeakPolarHBondContact CA-O 3.48Å; T110-P115 HydrophobicContact CG2-CB 3.94Å; T110-P250 HydrophobicContact CG2-CG 4.18Å
111I98.7Very high97.5Very high26 Ų2639.6 Ų39.613%0.13322%0.217CC..EExtended strand (participates in β ladder)trans-116.9118.9172-57.1174.2000107.5I35 G113 K114 F116 F149 W194I35-I111 WeakPolarHBondContact O-CA 3.48Å; I111-G113 PolarHBondContact O-N 3.27Å; I111-K114 PolarHBondContact N-O 3.45Å; I111-K114 VanDerWaalsContact O-CB 3.31Å; I111-K114 WeakPolarHBondContact O-CB 3.45Å; I111-K114 PolarHBondContact O-N 3.45Å; I111-F116 HydrophobicContact CD1-CE2 3.98Å; I111-F116 HydrophobicContact CD1-CZ 4.35Å; I111-F116 HydrophobicContact CG1-CE2 4.36Å; I111-F149 HydrophobicContact CD1-CD2 4.08Å; I111-F149 HydrophobicContact CD1-CE2 3.61Å; I111-F149 HydrophobicContact CD1-CZ 4.32Å; I111-F149 HydrophobicContact CG1-CE2 3.87Å; I111-F149 HydrophobicContact CG1-CZ 4.1Å; I111-W194 HydrophobicContact CD1-CH2 3.81Å; I111-W194 HydrophobicContact CD1-CZ3 3.65Å; I111-W194 HydrophobicContact CG1-CH2 4.4Å; I111-W194 HydrophobicContact CG1-CZ3 4.26Å; I111-W194 HydrophobicContact CG2-CH2 4.3Å
112D98.5Very high97.6Very high77 Ų7736.5 Ų36.541%0.41220%0.198SC..THydrogen-bonded Turntrans50.243.2-176.9-56.5-49.3000112.3D34 I35 V36 S37 K114D34-D112 PolarHBondContact OD1-N 2.96Å; I35-D112 PolarHBondContact O-N 3.24Å; V36-D112 WeakPolarHBondContact CA-OD1 3.42Å; S37-D112 WeakPolarHBondContact CB-OD2 3.37Å; S37-D112 PolarHBondContact N-OD1 2.92Å; S37-D112 VanDerWaalsContact OG-CG 3.3Å; S37-D112 PolarHBondContact OG-OD1 2.94Å; S37-D112 PolarHBondContact OG-OD2 3.12Å; D112-K114 PolarHBondContact O-N 2.85Å
113G98.4Very high97.9Very high51 Ų5130.4 Ų30.453%0.52617%0.172SC..THydrogen-bonded Turntrans74.32.7-177.900000115.1D34 I111 P115D34-G113 PolarHBondContact OD1-N 3.43Å; I111-G113 PolarHBondContact O-N 3.27Å; G113-P115 WeakPolarHBondContact O-CD 3.3Å
114K98.3Very high98.3Very high151 Ų15127.1 Ų27.166%0.65716%0.157SC*.BIsolated β-bridgetrans-96.5119.3-179.2-61.8177.2-177.3172.20111T110 I111 D112T110-K114 WeakPolarHBondContact CA-O 3.48Å; I111-K114 PolarHBondContact N-O 3.45Å; I111-K114 VanDerWaalsContact O-CB 3.31Å; I111-K114 WeakPolarHBondContact O-CB 3.45Å; I111-K114 PolarHBondContact O-N 3.45Å; D112-K114 PolarHBondContact O-N 2.85Å
115P98.4Very high98.6Very high54 Ų5424 Ų2435%0.35113%0.133SC..  trans-82.3164.7170.535.4-38.1000112.2S104 S107 T110 G113S104-P115 WeakPolarHBondContact O-CG 3.5Å; S107-P115 WeakPolarHBondContact OG-CA 3.33Å; T110-P115 HydrophobicContact CG2-CB 3.94Å; G113-P115 WeakPolarHBondContact O-CD 3.3Å
116F98.8Very high98.7Very high34 Ų3421.2 Ų21.215%0.14912%0.12CC..  trans-109.4160.9169.6-70.5-98.5000110.4Q105 G106 S107 I111 S118 F149 E151 P217Q105-F116 CarbonylContact C-O 3.52Å; Q105-F116 VanDerWaalsContact C-O 3.25Å; G106-F116 CarbonylContact C-O 3.45Å; G106-F116 WeakPolarHBondContact CA-O 3.42Å; G106-F116 PolarHBondContact N-O 3.4Å; S107-F116 PolarHBondContact N-O 2.92Å; S107-F116 PolarHBondContact OG-N 2.82Å; I111-F116 HydrophobicContact CD1-CE2 3.98Å; I111-F116 HydrophobicContact CD1-CZ 4.35Å; I111-F116 HydrophobicContact CG1-CE2 4.36Å; F116-S118 PolarHBondContact O-N 3.27Å; F116-F149 HydrophobicContact CB-CB 4.26Å; F116-F149 HydrophobicContact CB-CD1 4.05Å; F116-F149 HydrophobicContact CB-CG 4.49Å; F116-F149 HydrophobicContact CD1-CB 3.91Å; F116-F149 HydrophobicContact CD1-CG 4.47Å; F116-F149 HydrophobicContact CD2-CB 3.89Å; F116-F149 AromaticContact CD2-CD1 3.38Å; F116-F149 HydrophobicContact CD2-CD1 3.38Å; F116-F149 HydrophobicContact CD2-CD2 4.18Å; F116-F149 AromaticContact CD2-CE1 3.87Å; F116-F149 HydrophobicContact CD2-CE1 3.87Å; F116-F149 AromaticContact CD2-CG 3.54Å; F116-F149 HydrophobicContact CD2-CG 3.54Å; F116-F149 HydrophobicContact CD2-CZ 4.44Å; F116-F149 HydrophobicContact CE1-CB 4.2Å; F116-F149 HydrophobicContact CE2-CB 4.17Å; F116-F149 HydrophobicContact CE2-CD1 4Å; F116-F149 AromaticContact CE2-CD2 3.96Å; F116-F149 HydrophobicContact CE2-CD2 3.96Å; F116-F149 HydrophobicContact CE2-CE1 4.36Å; F116-F149 HydrophobicContact CE2-CE2 4.33Å; F116-F149 AromaticContact CE2-CG 3.77Å; F116-F149 HydrophobicContact CE2-CG 3.77Å; F116-F149 HydrophobicContact CG-CB 3.75Å; F116-F149 AromaticContact CG-CD1 3.85Å; F116-F149 HydrophobicContact CG-CD1 3.85Å; F116-F149 AromaticContact CG-CG 3.93Å; F116-F149 HydrophobicContact CG-CG 3.93Å; F116-F149 HydrophobicContact CZ-CB 4.32Å; F116-F149 HydrophobicContact CZ-CD2 4.45Å; F116-F149 HydrophobicContact CZ-CG 4.33Å; F116-E151 HydrophobicContact CD1-CB 4.1Å; F116-E151 HydrophobicContact CE1-CB 4.39Å; F116-P217 HydrophobicContact CD1-CB 4.43Å; F116-P217 HydrophobicContact CE1-CB 4.05Å; F116-P217 HydrophobicContact CE1-CG 4.12Å
117P98.7Very high98.7Very high9 Ų922.2 Ų22.26%0.05813%0.128CC..SBendtrans-57.9-28.9176.5-17.216.2000115.2G100 H103 G106 L150 I152 L225G100-P117 PolarHBondContact N-O 2.77Å; H103-P117 WeakPolarHBondContact O-CD 3.48Å; H103-P117 VanDerWaalsContact O-CG 3.23Å; H103-P117 WeakPolarHBondContact O-CG 3.14Å; G106-P117 WeakPolarHBondContact CA-O 3.5Å; P117-L150 WeakPolarHBondContact CD-O 3.46Å; P117-I152 HydrophobicContact CG-CD1 4.31Å; P117-I152 HydrophobicContact CG-CG1 3.93Å; P117-L225 HydrophobicContact CB-CD2 3.6Å
118S98.9Very high98.6Very high0 Ų029.5 Ų29.50%015%0.154CC..EExtended strand (participates in β ladder)trans-159160179.3176.60000111.3H98 F116 L150H98-S118 CarbonylContact O-C 3.24Å; H98-S118 WeakPolarHBondContact O-CA 3.5Å; H98-S118 VanDerWaalsContact O-CB 3.25Å; H98-S118 WeakPolarHBondContact O-CB 3.3Å; H98-S118 PolarHBondContact O-OG 3.03Å; F116-S118 PolarHBondContact O-N 3.27Å; S118-L150 PolarHBondContact O-N 2.91Å
119E98.9Very high98.5Very high0 Ų034.9 Ų34.90%018%0.178CC..EExtended strand (participates in β ladder)trans-135.8129.1173.3-169.2178.8143.400110.3F97 H98 S107 E108 H109 H121 V148 F149F97-E119 CarbonylContact C-O 3.55Å; F97-E119 VanDerWaalsContact CA-O 3.3Å; F97-E119 WeakPolarHBondContact CA-O 3.49Å; H98-E119 PolarHBondContact N-O 3.34Å; H98-E119 PolarHBondContact O-N 3.36Å; S107-E119 WeakPolarHBondContact CB-OE2 3.46Å; E108-E119 PolarHBondContact N-OE2 3.46Å; H109-E119 IonicContact CE1-OE1 3.6Å; H109-E119 IonicContact CG-OE1 3.85Å; H109-E119 PolarHBondContact N-OE2 2.66Å; H109-E119 IonicContact ND1-OE1 3.51Å; H109-E119 PolarHBondContact ND1-OE1 3.06Å; H109-E119 IonicContact ND1-OE2 3.38Å; E119-H121 IonicContact OE1-CD2 2.8Å; E119-H121 PolarHBondContact OE1-CD2 2.93Å; E119-H121 IonicContact OE1-CE1 3.06Å; E119-H121 IonicContact OE1-NE2 2.79Å; E119-H121 PolarHBondContact OE1-NE2 3.32Å; E119-V148 WeakPolarHBondContact CA-O 3.45Å; E119-F149 HydrophobicContact CG-CD1 4.19Å; E119-F149 HydrophobicContact CG-CE1 4.34Å
120L98.9Very high98.5Very high0 Ų036.7 Ų36.70%019%0.185CC..EExtended strand (participates in β ladder)trans-90.2133.8173.3162.765000109.4F95 H96 F97 L122 G147 V148 L150 L186F95-L120 HydrophobicContact CB-CD1 3.81Å; F95-L120 HydrophobicContact CD2-CD1 3.51Å; F95-L120 HydrophobicContact CE2-CD1 4.38Å; F95-L120 HydrophobicContact CG-CD1 3.88Å; H96-L120 WeakPolarHBondContact O-CD1 3.24Å; F97-L120 HydrophobicContact CD1-CB 3.74Å; F97-L120 HydrophobicContact CD1-CD1 4.07Å; F97-L120 HydrophobicContact CD1-CG 4.48Å; F97-L120 HydrophobicContact CE1-CB 3.71Å; F97-L120 HydrophobicContact CE1-CD1 3.72Å; F97-L120 HydrophobicContact CE1-CD2 4.38Å; F97-L120 HydrophobicContact CE1-CG 4.14Å; F97-L120 HydrophobicContact CE2-CD1 4.33Å; F97-L120 HydrophobicContact CZ-CD1 3.86Å; L120-L122 HydrophobicContact CD1-CG 4.46Å; L120-L122 HydrophobicContact CD2-CD1 4.21Å; L120-L122 HydrophobicContact CD2-CG 4.42Å; L120-L122 HydrophobicContact CG-CD1 4.38Å; L120-L122 HydrophobicContact CG-CG 4.33Å; L120-G147 CarbonylContact O-C 3.55Å; L120-G147 VanDerWaalsContact O-CA 3.32Å; L120-G147 WeakPolarHBondContact O-CA 3.17Å; L120-V148 HydrophobicContact CB-CB 4.2Å; L120-V148 HydrophobicContact CD2-CB 4.29Å; L120-V148 HydrophobicContact CD2-CG2 4.31Å; L120-V148 PolarHBondContact N-O 3.39Å; L120-V148 PolarHBondContact O-N 2.88Å; L120-L150 HydrophobicContact CB-CD1 3.82Å; L120-L186 HydrophobicContact CD2-CB 3.75Å; L120-L186 HydrophobicContact CD2-CD1 4.05Å
121H98.9Very high98.4Very high3 Ų339.9 Ų39.91%0.01421%0.213CC..EExtended strand (participates in β ladder)trans-115.5117.5171.7-68.6176.4000111F95 H96 H98 E108 E119 V123 V145 W211F95-H121 CarbonylContact C-O 3.48Å; F95-H121 WeakPolarHBondContact CA-O 3.44Å; F95-H121 WeakPolarHBondContact CB-O 3.36Å; H96-H121 PolarHBondContact N-O 2.79Å; H96-H121 AromaticContact NE2-ND1 3.67Å; H96-H121 PolarHBondContact O-N 3.29Å; H98-H121 AromaticContact CD2-CE1 3.45Å; H98-H121 PolarHBondContact CD2-CE1 2.74Å; H98-H121 VanDerWaalsContact CD2-CE1 3.45Å; H98-H121 AromaticContact CD2-ND1 3.59Å; H98-H121 AromaticContact NE2-CE1 3.63Å; H98-H121 AromaticContact NE2-ND1 3.53Å; E108-H121 IonicContact OE2-CE1 2.77Å; E108-H121 PolarHBondContact OE2-CE1 3.26Å; E108-H121 IonicContact OE2-NE2 3.69Å; E119-H121 IonicContact OE1-CD2 2.8Å; E119-H121 PolarHBondContact OE1-CD2 2.93Å; E119-H121 IonicContact OE1-CE1 3.06Å; E119-H121 IonicContact OE1-NE2 2.79Å; E119-H121 PolarHBondContact OE1-NE2 3.32Å; H121-V123 HydrophobicContact CB-CG2 4.48Å; H121-V145 HydrophobicContact CB-CG1 3.85Å; H121-W211 AromaticContact CD2-CH2 3.86Å; H121-W211 AromaticContact CD2-CZ3 3.81Å; H121-W211 AromaticContact CE1-CH2 3.35Å; H121-W211 WeakPolarHBondContact CE1-CH2 3.5Å; H121-W211 AromaticContact CG-CH2 3.97Å; H121-W211 AromaticContact ND1-CH2 3.63Å; H121-W211 AromaticContact NE2-CH2 3.47Å; H121-W211 WeakPolarHBondContact NE2-CH2 3.39Å; H121-W211 AromaticContact NE2-CZ3 3.64Å
122L98.9Very high98.4Very high0 Ų041.7 Ų41.70%023%0.225CC..EExtended strand (participates in β ladder)trans-95.9109.7168.9-58.4128000108.6Y53 L92 F95 L120 H124 V145 V146 V148 P183 L187Y53-L122 HydrophobicContact CE2-CD2 4.26Å; L92-L122 HydrophobicContact CD1-CB 4.1Å; L92-L122 HydrophobicContact CD1-CD2 4.34Å; F95-L122 HydrophobicContact CB-CB 4.44Å; F95-L122 HydrophobicContact CB-CD2 3.97Å; F95-L122 HydrophobicContact CB-CG 4.1Å; F95-L122 HydrophobicContact CD1-CD2 4.33Å; F95-L122 HydrophobicContact CG-CD2 4.43Å; L120-L122 HydrophobicContact CD1-CG 4.46Å; L120-L122 HydrophobicContact CD2-CD1 4.21Å; L120-L122 HydrophobicContact CD2-CG 4.42Å; L120-L122 HydrophobicContact CG-CD1 4.38Å; L120-L122 HydrophobicContact CG-CG 4.33Å; L122-H124 PolarHBondContact O-CE1 3.49Å; L122-H124 VanDerWaalsContact O-CE1 3.24Å; L122-H124 PolarHBondContact O-ND1 3.14Å; L122-V145 WeakPolarHBondContact O-CA 3.45Å; L122-V146 HydrophobicContact CB-CB 4.23Å; L122-V146 HydrophobicContact CD1-CB 4.02Å; L122-V146 HydrophobicContact CD1-CG1 4.1Å; L122-V146 PolarHBondContact N-O 3.25Å; L122-V146 PolarHBondContact O-N 3.22Å; L122-V148 HydrophobicContact CD1-CG2 4.11Å; L122-P183 HydrophobicContact CD2-CB 3.71Å; L122-P183 HydrophobicContact CD2-CG 4.35Å; L122-L187 HydrophobicContact CD1-CD2 3.86Å
123V98.9Very high98.4Very high3 Ų340.8 Ų40.82%0.01822%0.218CC..EExtended strand (participates in β ladder)trans-96.9124.6-171.8-177.30000110.6K93 Q94 H121 F133 V145K93-V123 PolarHBondContact N-O 2.79Å; Q94-V123 HydrophobicContact CG-CB 4.25Å; Q94-V123 PolarHBondContact N-O 2.86Å; Q94-V123 PolarHBondContact O-N 3.48Å; H121-V123 HydrophobicContact CB-CG2 4.48Å; V123-F133 HydrophobicContact CG1-CE2 4.09Å; V123-F133 HydrophobicContact CG1-CZ 4.24Å; V123-V145 HydrophobicContact CB-CG2 4.46Å; V123-V145 HydrophobicContact CG1-CG2 4.27Å; V123-V145 HydrophobicContact CG2-CG1 4.38Å; V123-V145 HydrophobicContact CG2-CG2 4.11Å
124H98.9Very high98.4Very high0 Ų040.6 Ų40.60%022%0.216CC..EExtended strand (participates in β ladder)trans-124158.9-179.1-48.174000111.5Y53 I81 F90 R91 L92 L122 L143 A144Y53-H124 AromaticContact CE1-NE2 3.77Å; Y53-H124 AromaticContact CZ-NE2 3.6Å; Y53-H124 PolarHBondContact OH-CE1 3.38Å; Y53-H124 PolarHBondContact OH-NE2 3.37Å; I81-H124 HydrophobicContact CD1-CB 4.29Å; I81-H124 HydrophobicContact CG1-CB 4.31Å; I81-H124 WeakPolarHBondContact CG2-NE2 3.14Å; F90-H124 HydrophobicContact CB-CB 3.58Å; F90-H124 PolarHBondContact O-CD2 3.14Å; R91-H124 CarbonylContact O-C 3.56Å; R91-H124 WeakPolarHBondContact O-CA 3.37Å; R91-H124 WeakPolarHBondContact O-CB 3.4Å; L92-H124 WeakPolarHBondContact CA-CD2 3.38Å; L92-H124 PolarHBondContact N-CD2 3.47Å; L122-H124 PolarHBondContact O-CE1 3.49Å; L122-H124 VanDerWaalsContact O-CE1 3.24Å; L122-H124 PolarHBondContact O-ND1 3.14Å; H124-L143 WeakPolarHBondContact O-CA 3.42Å; H124-A144 WeakPolarHBondContact CA-O 3.4Å; H124-A144 HydrophobicContact CB-CB 4.36Å; H124-A144 WeakPolarHBondContact CB-O 3.25Å; H124-A144 PolarHBondContact N-O 2.87Å; H124-A144 PolarHBondContact ND1-O 2.93Å; H124-A144 PolarHBondContact O-N 3.18Å
125W98.8Very high98.4Very high15 Ų1538 Ų386%0.05721%0.206CC..EExtended strand (participates in β ladder)trans-138.4150.8179.670.9-72.3000113.4D74 F90 R91 A127 Y130 T132 F133 A136 G142 L143D74-W125 PolarHBondContact OD2-NE1 3.13Å; F90-W125 CarbonylContact C-O 3.46Å; F90-W125 VanDerWaalsContact CA-O 3.31Å; F90-W125 WeakPolarHBondContact CA-O 3.47Å; R91-W125 PolarHBondContact N-O 3.19Å; R91-W125 PolarHBondContact O-N 2.78Å; W125-A127 VanDerWaalsContact C-N 3.31Å; W125-A127 HydrophobicContact CD2-CB 4.06Å; W125-A127 HydrophobicContact CE3-CB 3.95Å; W125-A127 HydrophobicContact CH2-CB 3.59Å; W125-A127 HydrophobicContact CZ2-CB 3.7Å; W125-A127 HydrophobicContact CZ3-CB 3.73Å; W125-A127 PolarHBondContact O-N 3.34Å; W125-Y130 WeakPolarHBondContact CZ3-O 3.35Å; W125-T132 WeakPolarHBondContact CZ3-O 3.3Å; W125-F133 HydrophobicContact CB-CD2 3.71Å; W125-F133 HydrophobicContact CB-CE2 4.14Å; W125-F133 AromaticContact CD1-CD2 3.86Å; W125-F133 HydrophobicContact CD2-CB 4.27Å; W125-F133 HydrophobicContact CD2-CD2 4.37Å; W125-F133 HydrophobicContact CG-CB 4.47Å; W125-F133 AromaticContact CG-CD2 3.71Å; W125-F133 HydrophobicContact CG-CD2 3.71Å; W125-A136 HydrophobicContact CB-CB 4.15Å; W125-A136 HydrophobicContact CE3-CB 3.91Å; W125-G142 CarbonylContact C-O 3.57Å; W125-G142 WeakPolarHBondContact CA-O 2.95Å; W125-L143 HydrophobicContact CB-CD2 3.69Å
126N98.4Very high98.4Very high3 Ų335.5 Ų35.52%0.01619%0.189CC..  trans-8174-177.4-170.4-11.9000111.4F90 R128 K129 Y130 G142F90-N126 HydrophobicContact CD1-CB 3.94Å; F90-N126 HydrophobicContact CE1-CB 3.54Å; F90-N126 HydrophobicContact CE2-CB 4.26Å; F90-N126 HydrophobicContact CG-CB 4.47Å; F90-N126 HydrophobicContact CZ-CB 3.7Å; N126-R128 PolarHBondContact O-N 3.24Å; N126-R128 PolarHBondContact OD1-N 3.39Å; N126-K129 PolarHBondContact O-N 2.94Å; N126-K129 VanDerWaalsContact O-N 3.16Å; N126-K129 PolarHBondContact OD1-N 2.64Å; N126-Y130 HydrophobicContact CB-CD2 4.02Å; N126-Y130 HydrophobicContact CB-CE2 4.3Å; N126-Y130 WeakPolarHBondContact O-CD2 3.39Å; N126-Y130 PolarHBondContact O-N 2.84Å; N126-G142 PolarHBondContact N-O 3.41Å
127A97.8Very high98.4Very high20 Ų2034.3 Ų34.317%0.16519%0.186CC..THydrogen-bonded Turntrans-68.4-7.217700000113.8R91 W125R91-A127 VanDerWaalsContact CD-CB 3.5Å; R91-A127 HydrophobicContact CG-CB 3.98Å; W125-A127 VanDerWaalsContact C-N 3.31Å; W125-A127 HydrophobicContact CD2-CB 4.06Å; W125-A127 HydrophobicContact CE3-CB 3.95Å; W125-A127 HydrophobicContact CH2-CB 3.59Å; W125-A127 HydrophobicContact CZ2-CB 3.7Å; W125-A127 HydrophobicContact CZ3-CB 3.73Å; W125-A127 PolarHBondContact O-N 3.34Å
128R97Very high98.3Very high158 Ų15837.4 Ų37.460%0.59621%0.212SC*.THydrogen-bonded Turntrans-77.1-30.1171.6-69.3-61.7-173.7163.5-0.8112.3D77 N88 P89 N126D77-R128 IonicContact OD1-NE 2.73Å; D77-R128 IonicContact OD2-CZ 3.68Å; D77-R128 IonicContact OD2-NE 2.74Å; D77-R128 PolarHBondContact OD2-NE 2.86Å; D77-R128 IonicContact OD2-NH2 3.67Å; D77-R128 PolarHBondContact OD2-NH2 2.78Å; N88-R128 HydrophobicContact CB-CB 4.28Å; N88-R128 HydrophobicContact CB-CG 4.42Å; P89-R128 HydrophobicContact CG-CG 4.08Å; N126-R128 PolarHBondContact O-N 3.24Å; N126-R128 PolarHBondContact OD1-N 3.39Å
129K97.6Very high98.3Very high114 Ų11438 Ų3850%0.49622%0.217SC..THydrogen-bonded Turntrans-106.1-33.2-176.5-173.1176.2176.1-165.60113.5N126 D141N126-K129 PolarHBondContact O-N 2.94Å; N126-K129 VanDerWaalsContact O-N 3.16Å; N126-K129 PolarHBondContact OD1-N 2.64Å; K129-D141 IonicContact NZ-OD1 2.73Å; K129-D141 PolarHBondContact NZ-OD1 2.8Å; K129-D141 IonicContact NZ-OD2 2.75Å; K129-D141 PolarHBondContact NZ-OD2 2.94Å
130Y98.1Very high98.1Very high38 Ų3842 Ų4215%0.14924%0.243CC..  trans-113.8145.1-175.5-58.6-74.9000111W125 N126 E135 A136 A139 D141W125-Y130 WeakPolarHBondContact CZ3-O 3.35Å; N126-Y130 HydrophobicContact CB-CD2 4.02Å; N126-Y130 HydrophobicContact CB-CE2 4.3Å; N126-Y130 WeakPolarHBondContact O-CD2 3.39Å; N126-Y130 PolarHBondContact O-N 2.84Å; Y130-E135 HydrophobicContact CD1-CB 4.25Å; Y130-A136 HydrophobicContact CD2-CB 3.74Å; Y130-A136 HydrophobicContact CG-CB 3.89Å; Y130-A139 HydrophobicContact CD1-CB 4.38Å; Y130-A139 HydrophobicContact CE1-CB 3.49Å; Y130-A139 VanDerWaalsContact CE1-CB 3.49Å; Y130-A139 HydrophobicContact CE2-CB 4.03Å; Y130-A139 WeakPolarHBondContact OH-CB 3.41Å; Y130-D141 PolarHBondContact OH-OD1 3.05Å
131A97.6Very high98Very high81 Ų8144.8 Ų44.867%0.66926%0.258SS*.SBendtrans-78.4-28.2-177.800000112.1E135A131-E135 WeakPolarHBondContact CB-OE2 3.45Å; A131-E135 PolarHBondContact N-OE2 3.1Å; A131-E135 VanDerWaalsContact N-OE2 3.07Å
132T98.2Very high98Very high64 Ų6444.6 Ų44.639%0.39326%0.257SS..SBendtrans-134.7155.8-178.370.30000112.3W125 G134 E135 A136W125-T132 WeakPolarHBondContact CZ3-O 3.3Å; T132-G134 PolarHBondContact O-N 3.45Å; T132-E135 PolarHBondContact O-N 3.43Å; T132-E135 WeakPolarHBondContact OG1-CG 3.49Å; T132-E135 PolarHBondContact OG1-N 2.87Å; T132-A136 PolarHBondContact O-N 3.19Å; T132-A136 VanDerWaalsContact O-N 3.08Å
133F98.1Very high98Very high59 Ų5944.6 Ų44.626%0.25926%0.257SS..Hα-helixtrans-56.4-37.7171.8178.4-90.4000111.9K93 V123 W125 A136 A137 L143K93-F133 HydrophobicContact CB-CD2 4.12Å; K93-F133 HydrophobicContact CB-CE2 4.09Å; K93-F133 HydrophobicContact CD-CD2 4.4Å; K93-F133 HydrophobicContact CG-CD2 3.92Å; K93-F133 HydrophobicContact CG-CE2 4.06Å; K93-F133 HydrophobicContact CG-CG 4.49Å; V123-F133 HydrophobicContact CG1-CE2 4.09Å; V123-F133 HydrophobicContact CG1-CZ 4.24Å; W125-F133 HydrophobicContact CB-CD2 3.71Å; W125-F133 HydrophobicContact CB-CE2 4.14Å; W125-F133 AromaticContact CD1-CD2 3.86Å; W125-F133 HydrophobicContact CD2-CB 4.27Å; W125-F133 HydrophobicContact CD2-CD2 4.37Å; W125-F133 HydrophobicContact CG-CB 4.47Å; W125-F133 AromaticContact CG-CD2 3.71Å; W125-F133 HydrophobicContact CG-CD2 3.71Å; F133-A136 PolarHBondContact O-N 3.38Å; F133-A137 HydrophobicContact CD1-CB 4.42Å; F133-A137 HydrophobicContact CE1-CB 4.09Å; F133-A137 VanDerWaalsContact O-CB 3.25Å; F133-A137 WeakPolarHBondContact O-CB 3.5Å; F133-A137 PolarHBondContact O-N 2.74Å; F133-L143 HydrophobicContact CD2-CD2 4.21Å; F133-L143 HydrophobicContact CE2-CD2 3.67Å; F133-L143 HydrophobicContact CZ-CD1 4.47Å; F133-L143 HydrophobicContact CZ-CD2 4.08Å
134G98.1Very high98Very high47 Ų4744.5 Ų44.549%0.48526%0.256SS..Hα-helixtrans-64.8-43.9-179.900000112.9T132 A137 A138T132-G134 PolarHBondContact O-N 3.45Å; G134-A137 PolarHBondContact O-N 2.94Å; G134-A138 PolarHBondContact O-N 2.79Å
135E98.4Very high98Very high97 Ų9744.6 Ų44.645%0.45326%0.257SS..Hα-helixtrans-61.1-46173.1-74.5166.9-157.700111.5Y130 A131 T132 A137 A138 A139Y130-E135 HydrophobicContact CD1-CB 4.25Å; A131-E135 WeakPolarHBondContact CB-OE2 3.45Å; A131-E135 PolarHBondContact N-OE2 3.1Å; A131-E135 VanDerWaalsContact N-OE2 3.07Å; T132-E135 PolarHBondContact O-N 3.43Å; T132-E135 WeakPolarHBondContact OG1-CG 3.49Å; T132-E135 PolarHBondContact OG1-N 2.87Å; E135-A137 PolarHBondContact O-N 3.16Å; E135-A138 PolarHBondContact O-N 2.89Å; E135-A139 PolarHBondContact O-N 2.86Å
136A98.5Very high98Very high0 Ų043.9 Ų43.90%025%0.254CS..Hα-helixtrans-61.3-44.4176.600000111.6W125 Y130 T132 F133 A138 A139 G142 L143W125-A136 HydrophobicContact CB-CB 4.15Å; W125-A136 HydrophobicContact CE3-CB 3.91Å; Y130-A136 HydrophobicContact CD2-CB 3.74Å; Y130-A136 HydrophobicContact CG-CB 3.89Å; T132-A136 PolarHBondContact O-N 3.19Å; T132-A136 VanDerWaalsContact O-N 3.08Å; F133-A136 PolarHBondContact O-N 3.38Å; A136-A138 PolarHBondContact O-N 2.87Å; A136-A138 VanDerWaalsContact O-N 3.14Å; A136-A139 PolarHBondContact O-N 3.49Å; A136-G142 VanDerWaalsContact O-CA 3.27Å; A136-G142 WeakPolarHBondContact O-CA 3.28Å; A136-L143 HydrophobicContact CB-CD2 4.28Å
137A98.1Very high98Very high10 Ų1043.7 Ų43.78%0.08325%0.253CS..Hα-helixtrans-64-19.317900000113.6F133 G134 E135 L143 N206 S208F133-A137 HydrophobicContact CD1-CB 4.42Å; F133-A137 HydrophobicContact CE1-CB 4.09Å; F133-A137 VanDerWaalsContact O-CB 3.25Å; F133-A137 WeakPolarHBondContact O-CB 3.5Å; F133-A137 PolarHBondContact O-N 2.74Å; G134-A137 PolarHBondContact O-N 2.94Å; E135-A137 PolarHBondContact O-N 3.16Å; A137-L143 HydrophobicContact CB-CD1 3.93Å; A137-L143 HydrophobicContact CB-CD2 4.31Å; A137-L143 HydrophobicContact CB-CG 4.36Å; A137-N206 WeakPolarHBondContact O-CB 3.26Å; A137-N206 PolarHBondContact O-ND2 2.91Å; A137-S208 WeakPolarHBondContact O-CB 3.39Å; A137-S208 PolarHBondContact O-OG 3.36Å
138A97.4Very high98.1Very high73 Ų7342.8 Ų42.860%0.60325%0.246SC*.THydrogen-bonded Turntrans-91.4-8.5174.200000113.5G134 E135 A136G134-A138 PolarHBondContact O-N 2.79Å; E135-A138 PolarHBondContact O-N 2.89Å; A136-A138 PolarHBondContact O-N 2.87Å; A136-A138 VanDerWaalsContact O-N 3.14Å
139A97.9Very high98.2Very high12 Ų1235.3 Ų35.310%0.09922%0.217CC..SBendtrans-107.3142.2-173.100000113.2Y130 E135 A136 D141 G142 S208Y130-A139 HydrophobicContact CD1-CB 4.38Å; Y130-A139 HydrophobicContact CE1-CB 3.49Å; Y130-A139 VanDerWaalsContact CE1-CB 3.49Å; Y130-A139 HydrophobicContact CE2-CB 4.03Å; Y130-A139 WeakPolarHBondContact OH-CB 3.41Å; E135-A139 PolarHBondContact O-N 2.86Å; A136-A139 PolarHBondContact O-N 3.49Å; A139-D141 PolarHBondContact O-N 3.01Å; A139-G142 PolarHBondContact O-N 2.88Å; A139-S208 WeakPolarHBondContact O-CA 3.17Å; A139-S208 WeakPolarHBondContact O-CB 3.25Å
140P95.8Very high98.2Very high84 Ų8429.9 Ų29.955%0.54519%0.194SC..THydrogen-bonded Turntrans-56.6-26.8-172.4-28.836000117.1R29R29-P140 PolarHBondContact NH1-O 3.06Å; R29-P140 PolarHBondContact NH2-O 2.86Å; R29-P140 VanDerWaalsContact NH2-O 3.12Å
141D97.2Very high98.2Very high59 Ų5930.4 Ų30.432%0.31620%0.198SC..THydrogen-bonded Turntrans-118.318.5-179.167.2-48000112.8F90 K129 Y130 A139F90-D141 WeakPolarHBondContact CZ-O 3.37Å; K129-D141 IonicContact NZ-OD1 2.73Å; K129-D141 PolarHBondContact NZ-OD1 2.8Å; K129-D141 IonicContact NZ-OD2 2.75Å; K129-D141 PolarHBondContact NZ-OD2 2.94Å; Y130-D141 PolarHBondContact OH-OD1 3.05Å; A139-D141 PolarHBondContact O-N 3.01Å
142G98.4Very high98.3Very high0 Ų029.4 Ų29.40%018%0.181CC..SBendtrans-84.9-25.6-17400000114.5W125 N126 A136 A139W125-G142 CarbonylContact C-O 3.57Å; W125-G142 WeakPolarHBondContact CA-O 2.95Å; N126-G142 PolarHBondContact N-O 3.41Å; A136-G142 VanDerWaalsContact O-CA 3.27Å; A136-G142 WeakPolarHBondContact O-CA 3.28Å; A139-G142 PolarHBondContact O-N 2.88Å
143L98.9Very high98.3Very high0 Ų028 Ų280%018%0.179CC..EExtended strand (participates in β ladder)trans-118.4149.4-178.7-56.3-176.6000113H124 W125 F133 A136 A137 L200 S208 V209 T210H124-L143 WeakPolarHBondContact O-CA 3.42Å; W125-L143 HydrophobicContact CB-CD2 3.69Å; F133-L143 HydrophobicContact CD2-CD2 4.21Å; F133-L143 HydrophobicContact CE2-CD2 3.67Å; F133-L143 HydrophobicContact CZ-CD1 4.47Å; F133-L143 HydrophobicContact CZ-CD2 4.08Å; A136-L143 HydrophobicContact CB-CD2 4.28Å; A137-L143 HydrophobicContact CB-CD1 3.93Å; A137-L143 HydrophobicContact CB-CD2 4.31Å; A137-L143 HydrophobicContact CB-CG 4.36Å; L143-L200 HydrophobicContact CD1-CD1 4.46Å; L143-L200 HydrophobicContact CD1-CD2 3.76Å; L143-L200 HydrophobicContact CD1-CG 4.19Å; L143-S208 WeakPolarHBondContact CB-O 3.37Å; L143-S208 PolarHBondContact N-O 3.27Å; L143-V209 HydrophobicContact CB-CG2 3.96Å; L143-V209 HydrophobicContact CD1-CG2 4.02Å; L143-T210 PolarHBondContact O-N 3.01Å
144A98.9Very high98.2Very high0 Ų033.7 Ų33.70%020%0.203CC..EExtended strand (participates in β ladder)trans-131.2129.6168.500000109.3I81 F86 F90 H124 T210I81-A144 HydrophobicContact CD1-CB 3.84Å; F86-A144 HydrophobicContact CE1-CB 3.56Å; F86-A144 HydrophobicContact CE2-CB 4.22Å; F86-A144 HydrophobicContact CZ-CB 3.4Å; F86-A144 VanDerWaalsContact CZ-CB 3.4Å; F90-A144 HydrophobicContact CB-CB 4.17Å; F90-A144 HydrophobicContact CD1-CB 3.47Å; F90-A144 VanDerWaalsContact CD1-CB 3.47Å; F90-A144 HydrophobicContact CD2-CB 4.46Å; F90-A144 HydrophobicContact CE1-CB 3.89Å; F90-A144 HydrophobicContact CG-CB 3.8Å; H124-A144 WeakPolarHBondContact CA-O 3.4Å; H124-A144 HydrophobicContact CB-CB 4.36Å; H124-A144 WeakPolarHBondContact CB-O 3.25Å; H124-A144 PolarHBondContact N-O 2.87Å; H124-A144 PolarHBondContact ND1-O 2.93Å; H124-A144 PolarHBondContact O-N 3.18Å; A144-T210 WeakPolarHBondContact CA-O 3.38Å
145V98.9Very high98.2Very high2 Ų236.1 Ų36.11%0.01220%0.202CC..EExtended strand (participates in β ladder)trans-121.7125.3179.5-177.70000109.6H121 L122 V123 V209 T210 W211 I212H121-V145 HydrophobicContact CB-CG1 3.85Å; L122-V145 WeakPolarHBondContact O-CA 3.45Å; V123-V145 HydrophobicContact CB-CG2 4.46Å; V123-V145 HydrophobicContact CG1-CG2 4.27Å; V123-V145 HydrophobicContact CG2-CG1 4.38Å; V123-V145 HydrophobicContact CG2-CG2 4.11Å; V145-V209 HydrophobicContact CB-CG1 3.86Å; V145-V209 HydrophobicContact CG2-CG1 3.55Å; V145-V209 HydrophobicContact CG2-CG2 4.32Å; V145-T210 PolarHBondContact N-O 2.97Å; V145-T210 VanDerWaalsContact N-O 3.12Å; V145-W211 HydrophobicContact CB-CD2 4.35Å; V145-W211 HydrophobicContact CB-CE3 4.08Å; V145-W211 HydrophobicContact CB-CH2 3.99Å; V145-W211 HydrophobicContact CB-CZ2 4.27Å; V145-W211 HydrophobicContact CB-CZ3 3.91Å; V145-W211 HydrophobicContact CG1-CE3 4.04Å; V145-W211 HydrophobicContact CG1-CH2 3.49Å; V145-W211 VanDerWaalsContact CG1-CH2 3.49Å; V145-W211 HydrophobicContact CG1-CZ2 4.23Å; V145-W211 HydrophobicContact CG1-CZ3 3.39Å; V145-I212 PolarHBondContact O-N 2.96Å
146V98.9Very high98.2Very high0 Ų033.2 Ų33.20%019%0.189CC..EExtended strand (participates in β ladder)trans-93.5112.3170.2-1770000108.2I81 L122 V148 I212 L214I81-V146 HydrophobicContact CD1-CG2 3.93Å; I81-V146 HydrophobicContact CG2-CG2 4.41Å; L122-V146 HydrophobicContact CB-CB 4.23Å; L122-V146 HydrophobicContact CD1-CB 4.02Å; L122-V146 HydrophobicContact CD1-CG1 4.1Å; L122-V146 PolarHBondContact N-O 3.25Å; L122-V146 PolarHBondContact O-N 3.22Å; V146-V148 HydrophobicContact CG1-CG2 4.28Å; V146-I212 CarbonylContact C-O 3.6Å; V146-I212 VanDerWaalsContact CA-O 3.25Å; V146-I212 WeakPolarHBondContact CA-O 3.45Å; V146-I212 HydrophobicContact CG1-CG2 4.49Å; V146-I212 HydrophobicContact CG2-CB 4.19Å; V146-I212 HydrophobicContact CG2-CG2 4.41Å; V146-L214 HydrophobicContact CG1-CD1 4.14Å; V146-L214 HydrophobicContact CG1-CD2 4.18Å; V146-L214 HydrophobicContact CG1-CG 3.92Å
147G98.9Very high98.2Very high0 Ų036.7 Ų36.70%022%0.217CC..EExtended strand (participates in β ladder)trans-90.4131.217300000111L120 I212 L214L120-G147 CarbonylContact O-C 3.55Å; L120-G147 VanDerWaalsContact O-CA 3.32Å; L120-G147 WeakPolarHBondContact O-CA 3.17Å; G147-I212 PolarHBondContact N-O 3.14Å; G147-L214 PolarHBondContact O-N 3.38Å
148V98.9Very high98Very high0 Ų040.4 Ų40.40%024%0.236CC..EExtended strand (participates in β ladder)trans-126.8122.8175.9-171.50000108.6E119 L120 L122 V146 L150 L187 L214 I218E119-V148 WeakPolarHBondContact CA-O 3.45Å; L120-V148 HydrophobicContact CB-CB 4.2Å; L120-V148 HydrophobicContact CD2-CB 4.29Å; L120-V148 HydrophobicContact CD2-CG2 4.31Å; L120-V148 PolarHBondContact N-O 3.39Å; L120-V148 PolarHBondContact O-N 2.88Å; L122-V148 HydrophobicContact CD1-CG2 4.11Å; V146-V148 HydrophobicContact CG1-CG2 4.28Å; V148-L150 WeakPolarHBondContact O-CD1 3.19Å; V148-L187 HydrophobicContact CG2-CD2 4.16Å; V148-L214 HydrophobicContact CG2-CD1 3.84Å; V148-L214 HydrophobicContact CG2-CG 4.3Å; V148-I218 HydrophobicContact CG1-CG1 4.32Å; V148-I218 HydrophobicContact CG1-CG2 4.04Å
149F98.9Very high98Very high1 Ų137 Ų370%0.00421%0.207CC..EExtended strand (participates in β ladder)trans-74.6145.9175.1-66-63.4000111.3H109 I111 F116 E119 V213 P217 I218H109-F149 HydrophobicContact CB-CE1 3.79Å; H109-F149 HydrophobicContact CB-CZ 3.6Å; H109-F149 WeakPolarHBondContact O-CE1 3.39Å; I111-F149 HydrophobicContact CD1-CD2 4.08Å; I111-F149 HydrophobicContact CD1-CE2 3.61Å; I111-F149 HydrophobicContact CD1-CZ 4.32Å; I111-F149 HydrophobicContact CG1-CE2 3.87Å; I111-F149 HydrophobicContact CG1-CZ 4.1Å; F116-F149 HydrophobicContact CB-CB 4.26Å; F116-F149 HydrophobicContact CB-CD1 4.05Å; F116-F149 HydrophobicContact CB-CG 4.49Å; F116-F149 HydrophobicContact CD1-CB 3.91Å; F116-F149 HydrophobicContact CD1-CG 4.47Å; F116-F149 HydrophobicContact CD2-CB 3.89Å; F116-F149 AromaticContact CD2-CD1 3.38Å; F116-F149 HydrophobicContact CD2-CD1 3.38Å; F116-F149 HydrophobicContact CD2-CD2 4.18Å; F116-F149 AromaticContact CD2-CE1 3.87Å; F116-F149 HydrophobicContact CD2-CE1 3.87Å; F116-F149 AromaticContact CD2-CG 3.54Å; F116-F149 HydrophobicContact CD2-CG 3.54Å; F116-F149 HydrophobicContact CD2-CZ 4.44Å; F116-F149 HydrophobicContact CE1-CB 4.2Å; F116-F149 HydrophobicContact CE2-CB 4.17Å; F116-F149 HydrophobicContact CE2-CD1 4Å; F116-F149 AromaticContact CE2-CD2 3.96Å; F116-F149 HydrophobicContact CE2-CD2 3.96Å; F116-F149 HydrophobicContact CE2-CE1 4.36Å; F116-F149 HydrophobicContact CE2-CE2 4.33Å; F116-F149 AromaticContact CE2-CG 3.77Å; F116-F149 HydrophobicContact CE2-CG 3.77Å; F116-F149 HydrophobicContact CG-CB 3.75Å; F116-F149 AromaticContact CG-CD1 3.85Å; F116-F149 HydrophobicContact CG-CD1 3.85Å; F116-F149 AromaticContact CG-CG 3.93Å; F116-F149 HydrophobicContact CG-CG 3.93Å; F116-F149 HydrophobicContact CZ-CB 4.32Å; F116-F149 HydrophobicContact CZ-CD2 4.45Å; F116-F149 HydrophobicContact CZ-CG 4.33Å; E119-F149 HydrophobicContact CG-CD1 4.19Å; E119-F149 HydrophobicContact CG-CE1 4.34Å; F149-V213 HydrophobicContact CD2-CG1 4.32Å; F149-V213 HydrophobicContact CE2-CG1 3.43Å; F149-V213 VanDerWaalsContact CE2-CG1 3.43Å; F149-V213 HydrophobicContact CZ-CG1 3.72Å; F149-P217 HydrophobicContact CB-CB 3.85Å; F149-P217 CarbonylContact O-C 3.6Å; F149-P217 WeakPolarHBondContact O-CA 3.06Å; F149-P217 WeakPolarHBondContact O-CB 3.37Å; F149-I218 PolarHBondContact O-N 3.04Å
150L98.8Very high97.9Very high0 Ų038.2 Ų38.20%021%0.212CC..EExtended strand (participates in β ladder)trans-116.1123.8173.8-72.675.5000109.2F97 P117 S118 L120 V148 M159 I218 I220F97-L150 HydrophobicContact CD1-CD1 4.42Å; F97-L150 HydrophobicContact CD1-CD2 4.3Å; F97-L150 HydrophobicContact CE1-CD2 4.16Å; P117-L150 WeakPolarHBondContact CD-O 3.46Å; S118-L150 PolarHBondContact O-N 2.91Å; L120-L150 HydrophobicContact CB-CD1 3.82Å; V148-L150 WeakPolarHBondContact O-CD1 3.19Å; L150-M159 HydrophobicContact CD2-CE 4.04Å; L150-I218 WeakPolarHBondContact CA-O 2.9Å; L150-I218 HydrophobicContact CD1-CD1 4.49Å; L150-I218 HydrophobicContact CD1-CG1 4.37Å; L150-I218 HydrophobicContact CD2-CD1 4.43Å; L150-I218 HydrophobicContact CG-CD1 4.04Å; L150-I218 HydrophobicContact CG-CG1 3.81Å; L150-I220 HydrophobicContact CB-CD1 4.45Å; L150-I220 HydrophobicContact CB-CG1 4.44Å; L150-I220 HydrophobicContact CD2-CD1 3.94Å; L150-I220 HydrophobicContact CD2-CG1 4.41Å; L150-I220 HydrophobicContact CD2-CG2 4.02Å
151E98.3Very high97.9Very high50 Ų5039.8 Ų39.823%0.23421%0.207CC..EExtended strand (participates in β ladder)trans-111.8157174.873.4178.5-164.800112.2F116 G153 P217 I218 R219 I220F116-E151 HydrophobicContact CD1-CB 4.1Å; F116-E151 HydrophobicContact CE1-CB 4.39Å; E151-G153 PolarHBondContact O-N 3.25Å; E151-P217 HydrophobicContact CB-CB 4.44Å; E151-P217 HydrophobicContact CG-CB 4.27Å; E151-P217 HydrophobicContact CG-CG 4.14Å; E151-P217 WeakPolarHBondContact OE2-CG 3.47Å; E151-I218 PolarHBondContact N-O 2.74Å; E151-R219 HydrophobicContact CG-CG 3.72Å; E151-R219 WeakPolarHBondContact O-CA 3.19Å; E151-R219 WeakPolarHBondContact OE1-CG 3.36Å; E151-R219 IonicContact OE1-CZ 3.94Å; E151-R219 IonicContact OE1-NE 3.1Å; E151-R219 PolarHBondContact OE1-NE 2.8Å; E151-R219 IonicContact OE1-NH2 3.96Å; E151-R219 PolarHBondContact OE1-NH2 3.43Å; E151-I220 PolarHBondContact O-N 3.14Å
152I98.4Very high97.9Very high60 Ų6037 Ų3731%0.30819%0.193SC..EExtended strand (participates in β ladder)trans-74.6127.3174.5-60.6-54.9000109.7H103 P117 I220 E222 L225H103-I152 HydrophobicContact CB-CG1 4.26Å; P117-I152 HydrophobicContact CG-CD1 4.31Å; P117-I152 HydrophobicContact CG-CG1 3.93Å; I152-I220 WeakPolarHBondContact CA-O 3.35Å; I152-E222 HydrophobicContact CG2-CB 4.49Å; I152-L225 HydrophobicContact CD1-CB 4.19Å; I152-L225 HydrophobicContact CD1-CD2 3.69Å
153G97.8Very high97.9Very high35 Ų3537.1 Ų37.136%0.36119%0.193SC..SBendtrans-168.1-138.4175.800000111.8E151 I220E151-G153 PolarHBondContact O-N 3.25Å; G153-I220 PolarHBondContact N-O 2.84Å
154K97.6Very high97.8Very high177 Ų17741.7 Ų41.777%0.7722%0.218SC*.SBendtrans-65.8148175.5-172.3176.6177.3-178.30110.3H156 I220K154-H156 PolarHBondContact O-N 3.05Å; K154-I220 CarbonylContact O-C 3.59Å
155E98.3Very high97.8Very high99 Ų9942.4 Ų42.446%0.46322%0.224SC..  trans-53.9134.4172.1-171.9179.9103.500112.2N160 Q224E155-N160 PolarHBondContact OE1-ND2 3.04Å; E155-Q224 HydrophobicContact CG-CG 4.41Å
156H98.4Very high97.7Very high36 Ų3642.4 Ų42.417%0.16722%0.224CC..  trans-92.9103.7176-165.1-76.9000110.7K154 N158 M159 C185 R219 I220 Q224K154-H156 PolarHBondContact O-N 3.05Å; H156-N158 VanDerWaalsContact C-N 3.29Å; H156-N158 PolarHBondContact O-N 3.31Å; H156-N158 VanDerWaalsContact O-N 3.14Å; H156-M159 HydrophobicContact CB-CB 3.75Å; H156-M159 PolarHBondContact ND1-N 2.78Å; H156-M159 WeakPolarHBondContact O-CB 3.4Å; H156-M159 PolarHBondContact O-N 3.37Å; H156-C185 PolarHBondContact CE1-O 2.88Å; H156-C185 PolarHBondContact NE2-O 3.22Å; H156-R219 VanDerWaalsContact CB-O 3.3Å; H156-R219 WeakPolarHBondContact CB-O 3.19Å; H156-R219 PolarHBondContact CD2-O 2.91Å; H156-I220 HydrophobicContact CB-CG2 4.02Å; H156-Q224 PolarHBondContact O-NE2 2.87Å
157A96.9Very high97.6Very high73 Ų7351.1 Ų51.160%0.60326%0.258SS*.Hα-helixtrans-52.3-43.7-172.100000113.6M159 N160A157-M159 VanDerWaalsContact C-N 3.29Å; A157-M159 PolarHBondContact O-N 3.16Å; A157-N160 WeakPolarHBondContact O-CB 3.48Å; A157-N160 PolarHBondContact O-N 2.77Å
158N94.4Very high97.5Very high88 Ų8857 Ų5747%0.47129%0.287SS..Hα-helixtrans-74.1-17.7-179-59.6-53.9000114H156 N160 C185H156-N158 VanDerWaalsContact C-N 3.29Å; H156-N158 PolarHBondContact O-N 3.31Å; H156-N158 VanDerWaalsContact O-N 3.14Å; N158-N160 VanDerWaalsContact C-N 3.31Å; N158-C185 HydrophobicContact CB-CB 3.79Å; N158-C185 VanDerWaalsContact CB-SG 3.52Å
159M97.4Very high97.5Very high0 Ų057 Ų570%029%0.287CS..Hα-helixtrans-76.2-23.7177.2-174.862.280.500111.2F97 L150 H156 A157 R161 L162 T163 L186 I218 I220 F228F97-M159 HydrophobicContact CE1-CE 4Å; F97-M159 HydrophobicContact CZ-CE 4.08Å; F97-M159 HydrophobicContact CZ-SD 4.37Å; L150-M159 HydrophobicContact CD2-CE 4.04Å; H156-M159 HydrophobicContact CB-CB 3.75Å; H156-M159 PolarHBondContact ND1-N 2.78Å; H156-M159 WeakPolarHBondContact O-CB 3.4Å; H156-M159 PolarHBondContact O-N 3.37Å; A157-M159 VanDerWaalsContact C-N 3.29Å; A157-M159 PolarHBondContact O-N 3.16Å; M159-R161 VanDerWaalsContact C-N 3.3Å; M159-R161 PolarHBondContact O-N 3.26Å; M159-L162 WeakPolarHBondContact O-CB 3.43Å; M159-L162 PolarHBondContact O-N 3Å; M159-L162 HydrophobicContact SD-CB 4.14Å; M159-L162 HydrophobicContact SD-CD2 3.77Å; M159-L162 HydrophobicContact SD-CG 4.45Å; M159-T163 HydrophobicContact CG-CG2 3.85Å; M159-T163 PolarHBondContact O-N 3.02Å; M159-T163 PolarHBondContact O-OG1 3.19Å; M159-T163 HydrophobicContact SD-CG2 4.3Å; M159-L186 HydrophobicContact CE-CD1 4.41Å; M159-L186 HydrophobicContact CE-CD2 3.68Å; M159-L186 HydrophobicContact SD-CD2 4.31Å; M159-I218 HydrophobicContact CE-CD1 4.34Å; M159-I220 HydrophobicContact CE-CG2 4.12Å; M159-I220 HydrophobicContact CG-CG2 4.19Å; M159-F228 HydrophobicContact SD-CE2 4.44Å; M159-F228 HydrophobicContact SD-CZ 4.12Å
160N96.3Very high97.5Very high39 Ų3959.9 Ų59.921%0.20930%0.299CS..Hα-helixtrans-54.8-47.8178.7-73.1-26.7000111.3E155 A157 N158 L162 T163 D164 Q224E155-N160 PolarHBondContact OE1-ND2 3.04Å; A157-N160 WeakPolarHBondContact O-CB 3.48Å; A157-N160 PolarHBondContact O-N 2.77Å; N158-N160 VanDerWaalsContact C-N 3.31Å; N160-L162 PolarHBondContact O-N 2.81Å; N160-T163 PolarHBondContact O-N 3.33Å; N160-T163 VanDerWaalsContact O-N 3.14Å; N160-T163 PolarHBondContact O-OG1 2.76Å; N160-D164 WeakPolarHBondContact O-CB 3.27Å; N160-D164 PolarHBondContact O-N 3.36Å; N160-Q224 PolarHBondContact OD1-NE2 3.2Å
161R95.8Very high97.5Very high116 Ų11661 Ų6144%0.43830%0.304SS..Hα-helixtrans-55.4-38.9177.9-175.1174.9-176.8-163.4-0.1113.5M159 A165 F178 R179 S180M159-R161 VanDerWaalsContact C-N 3.3Å; M159-R161 PolarHBondContact O-N 3.26Å; R161-A165 PolarHBondContact O-N 2.97Å; R161-F178 HydrophobicContact CG-CE2 4.16Å; R161-F178 HydrophobicContact CG-CZ 4.17Å; R161-R179 PolarHBondContact NH2-O 2.87Å; R161-S180 PolarHBondContact NH1-O 3.43Å
162L97.1Very high97.5Very high1 Ų163.3 Ų63.31%0.00531%0.314CS..Hα-helixtrans-72.4-48.7178.4-173.3134.2000110.7V70 F95 F97 M159 N160 D164 A165 F166 F178 F181 F228V70-L162 HydrophobicContact CG2-CD1 4.23Å; F95-L162 HydrophobicContact CE2-CD1 3.54Å; F95-L162 HydrophobicContact CZ-CD1 3.51Å; F97-L162 HydrophobicContact CE2-CD1 4.06Å; F97-L162 HydrophobicContact CE2-CD2 3.82Å; F97-L162 HydrophobicContact CZ-CD1 4.27Å; F97-L162 HydrophobicContact CZ-CD2 4.1Å; M159-L162 WeakPolarHBondContact O-CB 3.43Å; M159-L162 PolarHBondContact O-N 3Å; M159-L162 HydrophobicContact SD-CB 4.14Å; M159-L162 HydrophobicContact SD-CD2 3.77Å; M159-L162 HydrophobicContact SD-CG 4.45Å; N160-L162 PolarHBondContact O-N 2.81Å; L162-D164 VanDerWaalsContact C-N 3.31Å; L162-D164 PolarHBondContact O-N 3.03Å; L162-A165 WeakPolarHBondContact O-CB 3.32Å; L162-A165 PolarHBondContact O-N 2.9Å; L162-A165 VanDerWaalsContact O-N 3.14Å; L162-F166 HydrophobicContact CD2-CD1 4.41Å; L162-F166 HydrophobicContact CD2-CE1 3.26Å; L162-F166 HydrophobicContact CD2-CE2 4.34Å; L162-F166 HydrophobicContact CD2-CZ 3.22Å; L162-F166 HydrophobicContact CG-CE1 3.98Å; L162-F166 HydrophobicContact CG-CZ 4.38Å; L162-F166 VanDerWaalsContact O-CD1 3.24Å; L162-F166 WeakPolarHBondContact O-CD1 3.4Å; L162-F166 WeakPolarHBondContact O-CE1 3.25Å; L162-F166 PolarHBondContact O-N 2.98Å; L162-F178 HydrophobicContact CB-CZ 4.38Å; L162-F181 HydrophobicContact CB-CE2 4.44Å; L162-F181 HydrophobicContact CD1-CE1 4.48Å; L162-F181 HydrophobicContact CD1-CZ 4.18Å; L162-F228 HydrophobicContact CD2-CZ 4.17Å
163T97.8Very high97.5Very high3 Ų363.7 Ų63.72%0.01833%0.332CS..Hα-helixtrans-68.9-26.9-178.962.90000113.7M159 N160 A165 F166 Q224 K227 F228M159-T163 HydrophobicContact CG-CG2 3.85Å; M159-T163 PolarHBondContact O-N 3.02Å; M159-T163 PolarHBondContact O-OG1 3.19Å; M159-T163 HydrophobicContact SD-CG2 4.3Å; N160-T163 PolarHBondContact O-N 3.33Å; N160-T163 VanDerWaalsContact O-N 3.14Å; N160-T163 PolarHBondContact O-OG1 2.76Å; T163-A165 VanDerWaalsContact C-N 3.32Å; T163-F166 HydrophobicContact CG2-CD2 4.41Å; T163-F166 HydrophobicContact CG2-CE2 3.92Å; T163-F166 HydrophobicContact CG2-CZ 4.34Å; T163-F166 WeakPolarHBondContact O-CB 3.46Å; T163-F166 PolarHBondContact O-N 2.94Å; T163-Q224 HydrophobicContact CG2-CB 4.38Å; T163-K227 VanDerWaalsContact CB-CD 3.42Å; T163-K227 HydrophobicContact CG2-CB 4.34Å; T163-K227 HydrophobicContact CG2-CD 4.45Å; T163-K227 WeakPolarHBondContact OG1-CD 3.28Å; T163-F228 HydrophobicContact CG2-CD2 4.37Å; T163-F228 HydrophobicContact CG2-CE2 3.81Å; T163-F228 HydrophobicContact CG2-CZ 4.49Å
164D97.3Very high97.5Very high95 Ų9564 Ų6451%0.50833%0.327SS..Hα-helixtrans-69.4-33172.8-68.9-21.6000111.4N160 L162 F166 K227N160-D164 WeakPolarHBondContact O-CB 3.27Å; N160-D164 PolarHBondContact O-N 3.36Å; L162-D164 VanDerWaalsContact C-N 3.31Å; L162-D164 PolarHBondContact O-N 3.03Å; D164-F166 PolarHBondContact O-N 2.99Å; D164-K227 IonicContact OD1-NZ 2.64Å; D164-K227 PolarHBondContact OD1-NZ 3.43Å
165A97.8Very high97.6Very high16 Ų1661.3 Ų61.313%0.13232%0.315CS..Hα-helixtrans-71.8-16.7176.300000113.2I61 R161 L162 T163 Y167 M168 V169 F178I61-A165 HydrophobicContact CD1-CB 4Å; I61-A165 HydrophobicContact CG2-CB 4.31Å; R161-A165 PolarHBondContact O-N 2.97Å; L162-A165 WeakPolarHBondContact O-CB 3.32Å; L162-A165 PolarHBondContact O-N 2.9Å; L162-A165 VanDerWaalsContact O-N 3.14Å; T163-A165 VanDerWaalsContact C-N 3.32Å; A165-Y167 PolarHBondContact O-N 3.45Å; A165-M168 WeakPolarHBondContact O-CB 3.21Å; A165-M168 PolarHBondContact O-N 2.93Å; A165-V169 PolarHBondContact O-N 2.82Å; A165-F178 HydrophobicContact CB-CD2 4.05Å; A165-F178 HydrophobicContact CB-CE2 3.8Å
166F98.2Very high97.6Very high1 Ų157.7 Ų57.70%0.00430%0.302CS..G310 helixtrans-59.7-30-179.8-70.3-6.1000113.6I61 V68 L162 T163 D164 M168 V169 K170 K227 F228 L231I61-F166 HydrophobicContact CD1-CD1 4.12Å; I61-F166 HydrophobicContact CD1-CE1 4.2Å; V68-F166 HydrophobicContact CB-CE1 4.14Å; V68-F166 HydrophobicContact CG1-CE1 3.67Å; V68-F166 HydrophobicContact CG1-CZ 3.81Å; V68-F166 HydrophobicContact CG2-CD1 4.05Å; V68-F166 HydrophobicContact CG2-CE1 3.74Å; L162-F166 HydrophobicContact CD2-CD1 4.41Å; L162-F166 HydrophobicContact CD2-CE1 3.26Å; L162-F166 HydrophobicContact CD2-CE2 4.34Å; L162-F166 HydrophobicContact CD2-CZ 3.22Å; L162-F166 HydrophobicContact CG-CE1 3.98Å; L162-F166 HydrophobicContact CG-CZ 4.38Å; L162-F166 VanDerWaalsContact O-CD1 3.24Å; L162-F166 WeakPolarHBondContact O-CD1 3.4Å; L162-F166 WeakPolarHBondContact O-CE1 3.25Å; L162-F166 PolarHBondContact O-N 2.98Å; T163-F166 HydrophobicContact CG2-CD2 4.41Å; T163-F166 HydrophobicContact CG2-CE2 3.92Å; T163-F166 HydrophobicContact CG2-CZ 4.34Å; T163-F166 WeakPolarHBondContact O-CB 3.46Å; T163-F166 PolarHBondContact O-N 2.94Å; D164-F166 PolarHBondContact O-N 2.99Å; F166-M168 VanDerWaalsContact C-N 3.25Å; F166-M168 PolarHBondContact O-N 3.28Å; F166-V169 CarbonylContact O-C 3.5Å; F166-V169 VanDerWaalsContact O-C 3.29Å; F166-V169 PolarHBondContact O-N 3.03Å; F166-V169 VanDerWaalsContact O-N 3.12Å; F166-K170 WeakPolarHBondContact O-CA 3.08Å; F166-K170 PolarHBondContact O-N 2.91Å; F166-K227 HydrophobicContact CD2-CB 4.1Å; F166-K227 WeakPolarHBondContact CD2-O 3.09Å; F166-F228 HydrophobicContact CE2-CB 4.19Å; F166-F228 AromaticContact CE2-CD1 3.68Å; F166-F228 HydrophobicContact CE2-CD1 3.68Å; F166-F228 AromaticContact CE2-CD2 3.68Å; F166-F228 HydrophobicContact CE2-CD2 3.68Å; F166-F228 AromaticContact CE2-CE1 3.89Å; F166-F228 HydrophobicContact CE2-CE1 3.89Å; F166-F228 AromaticContact CE2-CE2 3.88Å; F166-F228 HydrophobicContact CE2-CE2 3.88Å; F166-F228 AromaticContact CE2-CG 3.57Å; F166-F228 HydrophobicContact CE2-CG 3.57Å; F166-F228 AromaticContact CE2-CZ 3.98Å; F166-F228 HydrophobicContact CE2-CZ 3.98Å; F166-F228 AromaticContact CZ-CD1 3.74Å; F166-F228 HydrophobicContact CZ-CD1 3.74Å; F166-F228 HydrophobicContact CZ-CD2 4.29Å; F166-F228 AromaticContact CZ-CE1 3.55Å; F166-F228 HydrophobicContact CZ-CE1 3.55Å; F166-F228 HydrophobicContact CZ-CE2 4.12Å; F166-F228 HydrophobicContact CZ-CG 4.11Å; F166-F228 AromaticContact CZ-CZ 3.75Å; F166-F228 HydrophobicContact CZ-CZ 3.75Å; F166-L231 HydrophobicContact CB-CD2 3.9Å; F166-L231 HydrophobicContact CB-CG 4.48Å; F166-L231 HydrophobicContact CD2-CD1 4.28Å; F166-L231 HydrophobicContact CD2-CG 4.42Å; F166-L231 HydrophobicContact CE2-CD1 4.38Å; F166-L231 HydrophobicContact CG-CD1 4.35Å; F166-L231 HydrophobicContact CG-CD2 4.18Å; F166-L231 HydrophobicContact CG-CG 4.42Å
167Y96.4Very high97.5Very high184 Ų18462.5 Ų62.572%0.72232%0.324SS*.G310 helixtrans-59.7-39.2175-177.7-95.9000111.9A165 V169A165-Y167 PolarHBondContact O-N 3.45Å; Y167-V169 PolarHBondContact O-N 3.04Å
168M97.9Very high97.5Very high124 Ų12459.6 Ų59.661%0.61130%0.298SS*.G310 helixtrans-71.9-20.1179.1-59.6-57.8-61.300113A165 F166 A176A165-M168 WeakPolarHBondContact O-CB 3.21Å; A165-M168 PolarHBondContact O-N 2.93Å; F166-M168 VanDerWaalsContact C-N 3.25Å; F166-M168 PolarHBondContact O-N 3.28Å; M168-A176 HydrophobicContact CB-CB 3.97Å
169V98.5Very high97.6Very high0 Ų062.5 Ų62.50%030%0.303CS..G310 helixtrans-120.732.2-180-63.80000112.5I61 N63 V68 A165 F166 Y167 F171 T174 A176 L231I61-V169 HydrophobicContact CD1-CG2 4.19Å; I61-V169 HydrophobicContact CG1-CG2 4.14Å; I61-V169 HydrophobicContact CG2-CG1 4.01Å; I61-V169 WeakPolarHBondContact O-CG1 3.34Å; N63-V169 HydrophobicContact CB-CB 4.19Å; N63-V169 WeakPolarHBondContact CB-O 3.39Å; N63-V169 PolarHBondContact ND2-O 3.48Å; V68-V169 HydrophobicContact CG2-CG2 4.09Å; A165-V169 PolarHBondContact O-N 2.82Å; F166-V169 CarbonylContact O-C 3.5Å; F166-V169 VanDerWaalsContact O-C 3.29Å; F166-V169 PolarHBondContact O-N 3.03Å; F166-V169 VanDerWaalsContact O-N 3.12Å; Y167-V169 PolarHBondContact O-N 3.04Å; V169-F171 VanDerWaalsContact C-N 3.33Å; V169-F171 PolarHBondContact O-N 2.8Å; V169-T174 VanDerWaalsContact C-OG1 3.27Å; V169-T174 WeakPolarHBondContact CA-OG1 3.11Å; V169-A176 HydrophobicContact CG1-CB 4.12Å; V169-L231 HydrophobicContact CG2-CD2 4.46Å; V169-L231 WeakPolarHBondContact O-CD2 3.16Å
170K98.5Very high97.3Very high60 Ų6067.3 Ų67.326%0.26134%0.336SS..  trans-61.9-40.5-173.1-175.5174.8-178.4174.10113N63 F166 T230 L232N63-K170 PolarHBondContact ND2-O 3.41Å; N63-K170 VanDerWaalsContact ND2-O 3.08Å; F166-K170 WeakPolarHBondContact O-CA 3.08Å; F166-K170 PolarHBondContact O-N 2.91Å; K170-T230 WeakPolarHBondContact CE-O 3.38Å; K170-L232 HydrophobicContact CG-CD1 4.19Å; K170-L232 HydrophobicContact CG-CG 4.3Å; K170-L232 PolarHBondContact O-N 3.24Å
171F98.8Very high97.3Very high24 Ų2465.6 Ų65.611%0.10533%0.327CS..SBendtrans-97.6150.1-174-60.4-78000112.1N63 V169 G173 T174 L232 S235 E236N63-F171 WeakPolarHBondContact CB-O 3.22Å; N63-F171 PolarHBondContact ND2-O 3.13Å; V169-F171 VanDerWaalsContact C-N 3.33Å; V169-F171 PolarHBondContact O-N 2.8Å; F171-G173 PolarHBondContact O-N 2.91Å; F171-T174 HydrophobicContact CB-CG2 3.97Å; F171-T174 WeakPolarHBondContact O-CB 3.4Å; F171-T174 PolarHBondContact O-N 2.72Å; F171-T174 PolarHBondContact O-OG1 3.14Å; F171-L232 HydrophobicContact CD1-CD1 3.48Å; F171-L232 VanDerWaalsContact CD1-CD1 3.48Å; F171-L232 HydrophobicContact CE1-CD1 3.36Å; F171-L232 HydrophobicContact CZ-CD1 4.3Å; F171-S235 WeakPolarHBondContact CD1-O 3.27Å; F171-E236 HydrophobicContact CB-CB 4.46Å; F171-E236 VanDerWaalsContact CD1-CA 3.48Å; F171-E236 HydrophobicContact CD1-CB 4.08Å; F171-E236 HydrophobicContact CD2-CB 4.01Å; F171-E236 HydrophobicContact CD2-CG 4.22Å; F171-E236 HydrophobicContact CE1-CB 4.27Å; F171-E236 HydrophobicContact CE1-CG 4.32Å; F171-E236 HydrophobicContact CE2-CB 4.21Å; F171-E236 HydrophobicContact CE2-CG 3.93Å; F171-E236 HydrophobicContact CG-CB 3.94Å; F171-E236 HydrophobicContact CZ-CB 4.33Å; F171-E236 HydrophobicContact CZ-CG 3.98Å
172K98.5Very high97.3Very high99 Ų9962.3 Ų62.343%0.4332%0.318SS..THydrogen-bonded Turntrans-54.9138.1172.8170.5176.9175.3178.30111.1T174 F233 T234K172-T174 VanDerWaalsContact C-N 3.27Å; K172-T174 PolarHBondContact O-N 3.33Å; K172-F233 WeakPolarHBondContact CB-O 3.44Å; K172-F233 WeakPolarHBondContact CD-O 3.48Å; K172-T234 PolarHBondContact N-O 3.44Å
173G98.1Very high97.3Very high67 Ų6762.3 Ų62.369%0.69132%0.318SS*.THydrogen-bonded Turntrans85.5-8.3178.200000114.2N63 F171N63-G173 PolarHBondContact O-N 3.18Å; F171-G173 PolarHBondContact O-N 2.91Å
174T98.6Very high97.3Very high42 Ų4266.5 Ų66.526%0.25834%0.336SS..  trans-80.1147.9177.761.10000111.8S62 N63 V169 F171 K172S62-T174 WeakPolarHBondContact CA-O 3.47Å; N63-T174 PolarHBondContact N-O 2.9Å; V169-T174 VanDerWaalsContact C-OG1 3.27Å; V169-T174 WeakPolarHBondContact CA-OG1 3.11Å; F171-T174 HydrophobicContact CB-CG2 3.97Å; F171-T174 WeakPolarHBondContact O-CB 3.4Å; F171-T174 PolarHBondContact O-N 2.72Å; F171-T174 PolarHBondContact O-OG1 3.14Å; K172-T174 VanDerWaalsContact C-N 3.27Å; K172-T174 PolarHBondContact O-N 3.33Å
175K98.4Very high97.3Very high121 Ų12163.6 Ų63.653%0.52632%0.323SS..EExtended strand (participates in β ladder)trans-145.5138.8-175-174.3170.5-167159.40109.7N60 I61 E71N60-K175 HydrophobicContact CB-CD 4.45Å; N60-K175 VanDerWaalsContact CB-CE 3.4Å; N60-K175 HydrophobicContact CB-CG 4.17Å; N60-K175 WeakPolarHBondContact ND2-CE 3.49Å; N60-K175 PolarHBondContact ND2-NZ 2.97Å; N60-K175 VanDerWaalsContact ND2-NZ 3.14Å; N60-K175 WeakPolarHBondContact OD1-CE 3.23Å; N60-K175 PolarHBondContact OD1-NZ 2.83Å; I61-K175 WeakPolarHBondContact O-CA 3.32Å; E71-K175 IonicContact OE2-NZ 3.17Å; E71-K175 PolarHBondContact OE2-NZ 2.81Å
176A98.3Very high97.3Very high22 Ų2262.9 Ų62.918%0.18232%0.317CS..EExtended strand (participates in β ladder)trans-133.1151.1176.700000110.8N60 I61 M168 V169 F178N60-A176 CarbonylContact C-O 3.48Å; N60-A176 VanDerWaalsContact CA-O 3.25Å; N60-A176 WeakPolarHBondContact CA-O 3.35Å; N60-A176 WeakPolarHBondContact CB-O 3.46Å; I61-A176 HydrophobicContact CG2-CB 4Å; I61-A176 PolarHBondContact N-O 2.86Å; I61-A176 PolarHBondContact O-N 3.31Å; M168-A176 HydrophobicContact CB-CB 3.97Å; V169-A176 HydrophobicContact CG1-CB 4.12Å; A176-F178 PolarHBondContact O-N 2.89Å
177Q97.7Very high97.3Very high137 Ų13764 Ų6464%0.6432%0.323SS*.EExtended strand (participates in β ladder)trans-66.6132.7173.8-176.6173.476.800110R179Q177-R179 HydrophobicContact CG-CG 3.83Å; Q177-R179 VanDerWaalsContact NE2-NH2 3.17Å
178F97.1Very high97.3Very high13 Ų1355.9 Ų55.96%0.05729%0.293CS..  trans-141.976.6-176-163.6-109.6000109.7S58 L59 I61 V70 R161 L162 A165 A176 F181S58-F178 CarbonylContact C-O 3.02Å; S58-F178 VanDerWaalsContact CB-O 3.25Å; S58-F178 WeakPolarHBondContact CB-O 3.48Å; S58-F178 PolarHBondContact OG-O 3.18Å; L59-F178 PolarHBondContact O-N 2.83Å; I61-F178 HydrophobicContact CB-CB 3.83Å; I61-F178 HydrophobicContact CB-CD1 4.42Å; I61-F178 HydrophobicContact CB-CD2 4.43Å; I61-F178 HydrophobicContact CB-CG 4Å; I61-F178 HydrophobicContact CG2-CB 3.81Å; I61-F178 HydrophobicContact CG2-CD2 4.14Å; I61-F178 HydrophobicContact CG2-CG 4.1Å; V70-F178 HydrophobicContact CG1-CD1 3.89Å; V70-F178 HydrophobicContact CG1-CE1 4.45Å; V70-F178 HydrophobicContact CG2-CD1 4.05Å; V70-F178 HydrophobicContact CG2-CE1 4.19Å; R161-F178 HydrophobicContact CG-CE2 4.16Å; R161-F178 HydrophobicContact CG-CZ 4.17Å; L162-F178 HydrophobicContact CB-CZ 4.38Å; A165-F178 HydrophobicContact CB-CD2 4.05Å; A165-F178 HydrophobicContact CB-CE2 3.8Å; A176-F178 PolarHBondContact O-N 2.89Å; F178-F181 HydrophobicContact CD1-CB 3.92Å; F178-F181 HydrophobicContact CD1-CG 4.29Å; F178-F181 HydrophobicContact CE1-CB 3.47Å; F178-F181 VanDerWaalsContact CE1-CB 3.47Å; F178-F181 HydrophobicContact CE1-CD1 4.03Å; F178-F181 AromaticContact CE1-CD2 3.59Å; F178-F181 HydrophobicContact CE1-CD2 3.59Å; F178-F181 HydrophobicContact CE1-CE2 4.32Å; F178-F181 AromaticContact CE1-CG 3.41Å; F178-F181 HydrophobicContact CE1-CG 3.41Å; F178-F181 VanDerWaalsContact CE1-CG 3.41Å; F178-F181 HydrophobicContact CZ-CB 4.21Å; F178-F181 AromaticContact CZ-CD2 3.7Å; F178-F181 HydrophobicContact CZ-CD2 3.7Å; F178-F181 HydrophobicContact CZ-CE2 4.31Å; F178-F181 HydrophobicContact CZ-CG 4.03Å
179R94.5Very high97.2Very high148 Ų14858.1 Ų58.156%0.55831%0.306SS*.  trans-90.7162.5-175.1-70.6179.5174.7-173.61.7112.6S58 R161 Q177 F181S58-R179 WeakPolarHBondContact O-CA 3.13Å; S58-R179 WeakPolarHBondContact OG-CA 3.35Å; R161-R179 PolarHBondContact NH2-O 2.87Å; Q177-R179 HydrophobicContact CG-CG 3.83Å; Q177-R179 VanDerWaalsContact NE2-NH2 3.17Å; R179-F181 VanDerWaalsContact C-N 3.25Å; R179-F181 PolarHBondContact O-N 2.82Å
180S92.7Very high97.2Very high101 Ų10160 Ų6071%0.70632%0.319SS*.SBendtrans58.930.4171.9-43.40000114.5S58 R161S58-S180 PolarHBondContact OG-N 2.94Å; S58-S180 VanDerWaalsContact OG-N 3.16Å; R161-S180 PolarHBondContact NH1-O 3.43Å
181F95.7Very high97.2Very high4 Ų459.7 Ų59.72%0.01832%0.32CS..  trans-101.3119.3173.3-175.6-91.9000109.7S58 F95 L162 F178 R179 P183 L186S58-F181 PolarHBondContact OG-N 2.96Å; F95-F181 AromaticContact CE1-CD1 3.88Å; F95-F181 HydrophobicContact CE1-CD1 3.88Å; F95-F181 AromaticContact CE1-CE1 3.62Å; F95-F181 HydrophobicContact CE1-CE1 3.62Å; F95-F181 HydrophobicContact CZ-CD1 4.05Å; F95-F181 AromaticContact CZ-CE1 3.56Å; F95-F181 HydrophobicContact CZ-CE1 3.56Å; F95-F181 HydrophobicContact CZ-CZ 4.36Å; L162-F181 HydrophobicContact CB-CE2 4.44Å; L162-F181 HydrophobicContact CD1-CE1 4.48Å; L162-F181 HydrophobicContact CD1-CZ 4.18Å; F178-F181 HydrophobicContact CD1-CB 3.92Å; F178-F181 HydrophobicContact CD1-CG 4.29Å; F178-F181 HydrophobicContact CE1-CB 3.47Å; F178-F181 VanDerWaalsContact CE1-CB 3.47Å; F178-F181 HydrophobicContact CE1-CD1 4.03Å; F178-F181 AromaticContact CE1-CD2 3.59Å; F178-F181 HydrophobicContact CE1-CD2 3.59Å; F178-F181 HydrophobicContact CE1-CE2 4.32Å; F178-F181 AromaticContact CE1-CG 3.41Å; F178-F181 HydrophobicContact CE1-CG 3.41Å; F178-F181 VanDerWaalsContact CE1-CG 3.41Å; F178-F181 HydrophobicContact CZ-CB 4.21Å; F178-F181 AromaticContact CZ-CD2 3.7Å; F178-F181 HydrophobicContact CZ-CD2 3.7Å; F178-F181 HydrophobicContact CZ-CE2 4.31Å; F178-F181 HydrophobicContact CZ-CG 4.03Å; R179-F181 VanDerWaalsContact C-N 3.25Å; R179-F181 PolarHBondContact O-N 2.82Å; F181-P183 HydrophobicContact CE1-CB 4.42Å; F181-L186 HydrophobicContact CE1-CD1 3.97Å; F181-L186 HydrophobicContact CE1-CG 4.33Å; F181-L186 HydrophobicContact CZ-CD1 3.8Å; F181-L186 HydrophobicContact CZ-CD2 4.25Å; F181-L186 HydrophobicContact CZ-CG 3.95Å
182N96.6Very high97.2Very high47 Ų4761.2 Ų61.225%0.25133%0.33SS..  trans-97.7113176.8-170.1-31.4000110.5Y53 C56 K184 C185Y53-N182 PolarHBondContact O-ND2 2.92Å; C56-N182 VanDerWaalsContact SG-CA 3.57Å; N182-K184 PolarHBondContact O-N 2.98Å; N182-K184 VanDerWaalsContact O-N 3.13Å; N182-K184 WeakPolarHBondContact OD1-CB 3.48Å; N182-K184 PolarHBondContact OD1-N 3.25Å; N182-C185 PolarHBondContact O-N 2.93Å; N182-C185 PolarHBondContact O-SG 3.14Å
183P96.8Very high97.2Very high0 Ų056.6 Ų56.60%031%0.309CS..G310 helixtrans-69.1-10.7-176.327.4-31.2000113.3Y53 F72 L92 F95 L122 F181 C185 L186Y53-P183 HydrophobicContact CD2-CB 4.44Å; Y53-P183 HydrophobicContact CD2-CG 3.69Å; Y53-P183 HydrophobicContact CE2-CB 4.41Å; Y53-P183 HydrophobicContact CE2-CG 3.91Å; Y53-P183 HydrophobicContact CG-CG 4.25Å; F72-P183 HydrophobicContact CE1-CG 3.93Å; F72-P183 HydrophobicContact CE2-CG 4.47Å; F72-P183 HydrophobicContact CZ-CB 4.22Å; F72-P183 HydrophobicContact CZ-CG 3.7Å; L92-P183 HydrophobicContact CD2-CG 3.7Å; F95-P183 HydrophobicContact CD1-CB 3.94Å; F95-P183 HydrophobicContact CE1-CB 4Å; L122-P183 HydrophobicContact CD2-CB 3.71Å; L122-P183 HydrophobicContact CD2-CG 4.35Å; F181-P183 HydrophobicContact CE1-CB 4.42Å; P183-C185 PolarHBondContact O-N 3.04Å; P183-C185 VanDerWaalsContact O-N 3.14Å; P183-L186 WeakPolarHBondContact O-CB 3.29Å; P183-L186 PolarHBondContact O-N 3.17Å
184K96.8Very high97.2Very high91 Ų9154 Ų5440%0.39628%0.279SS..G310 helixtrans-57-28171.2-163.3-178.2-171.9-176.70112Y53 E54 N182 L186 L187Y53-K184 HydrophobicContact CD2-CB 4.11Å; E54-K184 IonicContact OE1-NZ 2.77Å; E54-K184 PolarHBondContact OE1-NZ 3.23Å; N182-K184 PolarHBondContact O-N 2.98Å; N182-K184 VanDerWaalsContact O-N 3.13Å; N182-K184 WeakPolarHBondContact OD1-CB 3.48Å; N182-K184 PolarHBondContact OD1-N 3.25Å; K184-L186 PolarHBondContact O-N 2.94Å; K184-L187 HydrophobicContact CB-CD1 4.37Å; K184-L187 HydrophobicContact CG-CD1 3.97Å; K184-L187 WeakPolarHBondContact O-CB 3.11Å; K184-L187 PolarHBondContact O-N 3.41Å
185C96.8Very high97.2Very high35 Ų3552 Ų5224%0.23627%0.267CS..G310 helixtrans-66.9-14.3176.277.50000113.8H156 N158 N182 P183H156-C185 PolarHBondContact CE1-O 2.88Å; H156-C185 PolarHBondContact NE2-O 3.22Å; N158-C185 HydrophobicContact CB-CB 3.79Å; N158-C185 VanDerWaalsContact CB-SG 3.52Å; N182-C185 PolarHBondContact O-N 2.93Å; N182-C185 PolarHBondContact O-SG 3.14Å; P183-C185 PolarHBondContact O-N 3.04Å; P183-C185 VanDerWaalsContact O-N 3.14Å
186L98.1Very high97.2Very high0 Ų046.3 Ų46.30%024%0.242CC..G310 helixtrans-101.317.3178.3-56.2-176.1000112.4F95 F97 L120 M159 F181 P183 K184 I218F95-L186 HydrophobicContact CE2-CD1 4.33Å; F95-L186 HydrophobicContact CZ-CD1 4.25Å; F97-L186 HydrophobicContact CZ-CD1 4.14Å; L120-L186 HydrophobicContact CD2-CB 3.75Å; L120-L186 HydrophobicContact CD2-CD1 4.05Å; M159-L186 HydrophobicContact CE-CD1 4.41Å; M159-L186 HydrophobicContact CE-CD2 3.68Å; M159-L186 HydrophobicContact SD-CD2 4.31Å; F181-L186 HydrophobicContact CE1-CD1 3.97Å; F181-L186 HydrophobicContact CE1-CG 4.33Å; F181-L186 HydrophobicContact CZ-CD1 3.8Å; F181-L186 HydrophobicContact CZ-CD2 4.25Å; F181-L186 HydrophobicContact CZ-CG 3.95Å; P183-L186 WeakPolarHBondContact O-CB 3.29Å; P183-L186 PolarHBondContact O-N 3.17Å; K184-L186 PolarHBondContact O-N 2.94Å; L186-I218 HydrophobicContact CB-CD1 4.41Å
187L98.3Very high97.3Very high24 Ų2448 Ų4813%0.12625%0.251CS..SBendtrans-102.2146.6177.7-59.4173.3000110.4I51 L122 V148 K184 L214I51-L187 HydrophobicContact CB-CD1 4.32Å; I51-L187 HydrophobicContact CD1-CD1 3.53Å; I51-L187 HydrophobicContact CD1-CD2 4.14Å; I51-L187 HydrophobicContact CD1-CG 4.47Å; I51-L187 HydrophobicContact CG1-CD1 4.5Å; I51-L187 HydrophobicContact CG2-CD1 3.9Å; L122-L187 HydrophobicContact CD1-CD2 3.86Å; V148-L187 HydrophobicContact CG2-CD2 4.16Å; K184-L187 HydrophobicContact CB-CD1 4.37Å; K184-L187 HydrophobicContact CG-CD1 3.97Å; K184-L187 WeakPolarHBondContact O-CB 3.11Å; K184-L187 PolarHBondContact O-N 3.41Å; L187-L214 HydrophobicContact CD2-CD1 4.26Å
188P97.9Very high97.3Very high14 Ų1441.5 Ų41.59%0.09122%0.22CC..  trans-65.9170.2168.831.9-38.2000111.5S190 L214 E216 I218P188-S190 VanDerWaalsContact CG-O 3.27Å; P188-S190 WeakPolarHBondContact CG-O 3.28Å; P188-L214 HydrophobicContact CG-CB 4.31Å; P188-L214 HydrophobicContact CG-CD1 3.6Å; P188-E216 HydrophobicContact CB-CB 3.75Å; P188-E216 HydrophobicContact CB-CG 3.81Å; P188-E216 WeakPolarHBondContact CB-O 3.44Å; P188-E216 HydrophobicContact CG-CB 4.27Å; P188-E216 WeakPolarHBondContact CG-O 3.49Å; P188-I218 HydrophobicContact CB-CG2 4.29Å
189L95.7Very high97.4Very high172 Ų17240.9 Ų40.990%0.90122%0.218SC*.SBendtrans-70.5-44.1176.1-67.8174.9000111.4
190S97.4Very high97.6Very high39 Ų3935.2 Ų35.227%0.27320%0.199SC..  trans-84.9131.4173.3-175.70000111.2P188 D192 E216P188-S190 VanDerWaalsContact CG-O 3.27Å; P188-S190 WeakPolarHBondContact CG-O 3.28Å; S190-D192 VanDerWaalsContact C-N 3.35Å; S190-D192 WeakPolarHBondContact OG-CB 3.34Å; S190-D192 PolarHBondContact OG-N 2.72Å; S190-D192 PolarHBondContact OG-OD2 2.85Å; S190-E216 VanDerWaalsContact CB-OE2 3.22Å; S190-E216 WeakPolarHBondContact CB-OE2 3.38Å; S190-E216 PolarHBondContact N-OE2 3.03Å
191L98.1Very high97.9Very high53 Ų5330.6 Ų30.628%0.27717%0.166SC..  trans-97.821.4170.5-60-176.5000112.1I51 Y193 L214I51-L191 HydrophobicContact CD1-CD1 4Å; I51-L191 HydrophobicContact CD1-CD2 3.91Å; I51-L191 HydrophobicContact CG1-CD1 4.27Å; L191-Y193 VanDerWaalsContact O-CD1 3.28Å; L191-Y193 WeakPolarHBondContact O-CD1 3.25Å; L191-L214 HydrophobicContact CD2-CD1 4.02Å
192D98.3Very high98Very high57 Ų5732 Ų3231%0.30518%0.175SC..  trans-58.4136.8168.7-81.5-22.3000110.4S190 K215 S261 F262S190-D192 VanDerWaalsContact C-N 3.35Å; S190-D192 WeakPolarHBondContact OG-CB 3.34Å; S190-D192 PolarHBondContact OG-N 2.72Å; S190-D192 PolarHBondContact OG-OD2 2.85Å; D192-K215 HydrophobicContact CB-CB 4.13Å; D192-K215 HydrophobicContact CB-CD 4.25Å; D192-K215 WeakPolarHBondContact O-CB 3.37Å; D192-K215 PolarHBondContact O-N 2.82Å; D192-S261 WeakPolarHBondContact CA-OG 3.31Å; D192-F262 HydrophobicContact CB-CB 4.46Å; D192-F262 HydrophobicContact CB-CD1 3.68Å; D192-F262 HydrophobicContact CB-CE1 4.28Å; D192-F262 HydrophobicContact CB-CG 4.27Å
193Y98.8Very high98.1Very high2 Ų230.3 Ų30.31%0.00817%0.167CC..EExtended strand (participates in β ladder)trans-145.3157.2-170.765.6-90.4000113.7L46 K47 L49 G84 L191 T195 I212 V213 A260 S261L46-Y193 WeakPolarHBondContact CB-OH 3.19Å; L46-Y193 HydrophobicContact CD1-CE2 4.08Å; K47-Y193 PolarHBondContact O-OH 2.71Å; K47-Y193 VanDerWaalsContact O-OH 3.08Å; L49-Y193 HydrophobicContact CB-CD1 3.98Å; L49-Y193 HydrophobicContact CB-CE1 3.78Å; L49-Y193 HydrophobicContact CD2-CD1 4.47Å; G84-Y193 WeakPolarHBondContact CA-OH 2.96Å; L191-Y193 VanDerWaalsContact O-CD1 3.28Å; L191-Y193 WeakPolarHBondContact O-CD1 3.25Å; Y193-T195 HydrophobicContact CD2-CG2 4.4Å; Y193-T195 HydrophobicContact CE2-CG2 3.96Å; Y193-I212 HydrophobicContact CD1-CG2 4.45Å; Y193-I212 HydrophobicContact CD2-CD1 3.93Å; Y193-I212 HydrophobicContact CD2-CG2 3.93Å; Y193-I212 HydrophobicContact CE2-CD1 3.94Å; Y193-I212 HydrophobicContact CG-CG2 3.78Å; Y193-V213 CarbonylContact C-O 3.53Å; Y193-V213 VanDerWaalsContact CA-O 3.32Å; Y193-V213 WeakPolarHBondContact CA-O 3.25Å; Y193-A260 WeakPolarHBondContact O-CA 3.17Å; Y193-S261 PolarHBondContact N-OG 2.86Å; Y193-S261 PolarHBondContact O-N 3.13Å; Y193-S261 PolarHBondContact O-OG 2.92Å
194W98.9Very high98.1Very high11 Ų1133.1 Ų33.14%0.04219%0.185CC..EExtended strand (participates in β ladder)trans-96.9148.9158.7-65.8-77.7000110.7I35 I111 I212 V213 K215 V258 R259 F262I35-W194 HydrophobicContact CD1-CB 4.24Å; I35-W194 HydrophobicContact CD1-CD2 4.35Å; I35-W194 HydrophobicContact CD1-CE3 4.12Å; I35-W194 HydrophobicContact CD1-CG 4.43Å; I35-W194 HydrophobicContact CG2-CD2 3.77Å; I35-W194 HydrophobicContact CG2-CE3 4.29Å; I35-W194 HydrophobicContact CG2-CG 3.89Å; I35-W194 HydrophobicContact CG2-CZ2 4.28Å; I111-W194 HydrophobicContact CD1-CH2 3.81Å; I111-W194 HydrophobicContact CD1-CZ3 3.65Å; I111-W194 HydrophobicContact CG1-CH2 4.4Å; I111-W194 HydrophobicContact CG1-CZ3 4.26Å; I111-W194 HydrophobicContact CG2-CH2 4.3Å; W194-I212 CarbonylContact O-C 3.55Å; W194-I212 WeakPolarHBondContact O-CA 3.15Å; W194-V213 PolarHBondContact N-O 2.95Å; W194-V213 PolarHBondContact O-N 3.12Å; W194-K215 HydrophobicContact CH2-CB 4.35Å; W194-K215 HydrophobicContact CH2-CG 3.92Å; W194-K215 HydrophobicContact CZ3-CB 4.08Å; W194-K215 HydrophobicContact CZ3-CG 4.14Å; W194-V258 HydrophobicContact CB-CG1 3.86Å; W194-V258 HydrophobicContact CG-CG1 4.14Å; W194-R259 CarbonylContact C-O 3.55Å; W194-R259 WeakPolarHBondContact CA-O 3.21Å; W194-F262 HydrophobicContact CD2-CE1 4.36Å; W194-F262 HydrophobicContact CD2-CZ 4.21Å; W194-F262 AromaticContact CE2-CZ 3.54Å; W194-F262 HydrophobicContact CH2-CZ 4.15Å; W194-F262 HydrophobicContact CZ2-CE1 4.42Å; W194-F262 HydrophobicContact CZ2-CE2 4.36Å; W194-F262 AromaticContact CZ2-CZ 3.53Å; W194-F262 HydrophobicContact CZ2-CZ 3.53Å; W194-F262 AromaticContact NE1-CZ 3.74Å
195T98.9Very high98.2Very high1 Ų128.8 Ų28.81%0.00617%0.166CC..EExtended strand (participates in β ladder)trans-138.8141.8175.1-174.40000112.9L46 P85 Y193 W211 R259L46-T195 HydrophobicContact CD1-CG2 4.02Å; L46-T195 HydrophobicContact CD2-CG2 4.12Å; P85-T195 HydrophobicContact CB-CG2 4.37Å; P85-T195 HydrophobicContact CG-CG2 4.35Å; Y193-T195 HydrophobicContact CD2-CG2 4.4Å; Y193-T195 HydrophobicContact CE2-CG2 3.96Å; T195-W211 WeakPolarHBondContact CA-O 3.35Å; T195-W211 VanDerWaalsContact CB-O 3.26Å; T195-W211 WeakPolarHBondContact CB-O 3.41Å; T195-W211 PolarHBondContact OG1-O 3.26Å; T195-R259 HydrophobicContact CG2-CB 3.95Å; T195-R259 PolarHBondContact N-O 3.49Å; T195-R259 PolarHBondContact O-N 2.94Å
196Y98.9Very high98.3Very high2 Ų229.3 Ų29.31%0.00817%0.166CC..EExtended strand (participates in β ladder)trans-157154.3176.774.4-83.1000111.5S31 I33 H109 W211 V213S31-Y196 WeakPolarHBondContact CB-OH 3.23Å; S31-Y196 WeakPolarHBondContact OG-CE2 3.21Å; S31-Y196 PolarHBondContact OG-OH 2.97Å; I33-Y196 HydrophobicContact CD1-CD1 3.8Å; I33-Y196 HydrophobicContact CD1-CD2 3.91Å; I33-Y196 HydrophobicContact CD1-CE1 3.76Å; I33-Y196 HydrophobicContact CD1-CE2 3.9Å; I33-Y196 HydrophobicContact CD1-CG 3.88Å; I33-Y196 HydrophobicContact CG1-CD1 4.39Å; I33-Y196 HydrophobicContact CG1-CE1 3.84Å; I33-Y196 HydrophobicContact CG1-CE2 4.13Å; I33-Y196 HydrophobicContact CG2-CE2 4.17Å; H109-Y196 AromaticContact NE2-CE1 3.55Å; H109-Y196 AromaticContact NE2-CZ 3.5Å; H109-Y196 PolarHBondContact NE2-OH 3.19Å; Y196-W211 HydrophobicContact CD1-CB 3.72Å; Y196-W211 HydrophobicContact CD1-CG 4.42Å; Y196-W211 HydrophobicContact CE1-CB 3.39Å; Y196-W211 AromaticContact CE1-CG 3.68Å; Y196-W211 HydrophobicContact CE1-CG 3.68Å; Y196-W211 AromaticContact CE2-CD1 3.92Å; Y196-W211 HydrophobicContact CE2-CG 4.36Å; Y196-W211 HydrophobicContact CG-CB 4.4Å; Y196-W211 AromaticContact CZ-CD1 3.54Å; Y196-W211 AromaticContact CZ-CG 3.63Å; Y196-W211 PolarHBondContact N-O 2.98Å; Y196-W211 PolarHBondContact O-N 3.12Å; Y196-V213 HydrophobicContact CE1-CG2 4.48Å
197P98.8Very high98.3Very high57 Ų5731.4 Ų31.437%0.3718%0.176SC..EExtended strand (participates in β ladder)trans-74.9125.4171.129.9-33.3000110.7R256P197-R256 VanDerWaalsContact O-CD 3.25Å; P197-R256 WeakPolarHBondContact O-CD 3.17Å; P197-R256 PolarHBondContact O-NH1 3.39Å; P197-R256 VanDerWaalsContact O-NH1 3.16Å
198G98.8Very high98.3Very high0 Ų030.3 Ų30.30%017%0.17CC..EExtended strand (participates in β ladder)trans-139.6-156.9-174.400000114R29 S31 E207 V209R29-G198 PolarHBondContact NE-O 3.01Å; R29-G198 PolarHBondContact NH2-O 2.79Å; R29-G198 CarbonylContact O-C 3.53Å; R29-G198 WeakPolarHBondContact O-CA 3.39Å; S31-G198 VanDerWaalsContact OG-CA 3.27Å; S31-G198 WeakPolarHBondContact OG-CA 3.16Å; G198-E207 CarbonylContact O-C 3.53Å; G198-V209 CarbonylContact C-O 3.36Å; G198-V209 WeakPolarHBondContact CA-O 3.41Å; G198-V209 PolarHBondContact N-O 3.34Å; G198-V209 PolarHBondContact O-N 3.24Å; G198-V209 VanDerWaalsContact O-O 3.11Å
199S98.9Very high98.4Very high0 Ų029.6 Ų29.60%017%0.166CC..  trans-128.7173178.973.30000111.8R29 Q30 S31 L205 N206 V209 W211R29-S199 PolarHBondContact O-N 3.3Å; Q30-S199 WeakPolarHBondContact CA-OG 3.41Å; S31-S199 WeakPolarHBondContact CB-O 3.48Å; S31-S199 PolarHBondContact N-OG 3.16Å; S31-S199 PolarHBondContact OG-N 3.17Å; S199-L205 WeakPolarHBondContact CB-O 3.22Å; S199-N206 CarbonylContact C-O 3.48Å; S199-N206 WeakPolarHBondContact CA-O 3.48Å; S199-N206 VanDerWaalsContact CB-O 3.23Å; S199-N206 WeakPolarHBondContact CB-O 3.27Å; S199-V209 VanDerWaalsContact C-CG2 3.41Å; S199-W211 PolarHBondContact O-NE1 2.82Å
200L98.8Very high98.5Very high30 Ų3022.8 Ų22.816%0.15713%0.131CC..  trans-59.7145.5155.1-67172.4000109.4L143 N206 V209L143-L200 HydrophobicContact CD1-CD1 4.46Å; L143-L200 HydrophobicContact CD1-CD2 3.76Å; L143-L200 HydrophobicContact CD1-CG 4.19Å; L200-N206 HydrophobicContact CD1-CB 4.43Å; L200-N206 PolarHBondContact N-O 2.96Å; L200-V209 HydrophobicContact CD2-CG2 3.94Å; L200-V209 HydrophobicContact CG-CG2 4.11Å
201T98.7Very high98.6Very high4 Ų421 Ų213%0.02512%0.119CC..SBendtrans-91.6-3.6177.159.20000113.2W18 P32 E108 W211 R248W18-T201 WeakPolarHBondContact CZ3-O 3.5Å; P32-T201 HydrophobicContact CB-CG2 4.44Å; E108-T201 WeakPolarHBondContact OE1-CB 3.41Å; E108-T201 PolarHBondContact OE1-OG1 3Å; E108-T201 WeakPolarHBondContact OE2-CB 3.37Å; E108-T201 WeakPolarHBondContact OE2-CG2 3.2Å; E108-T201 PolarHBondContact OE2-OG1 2.77Å; T201-W211 HydrophobicContact CG2-CH2 4.3Å; T201-W211 HydrophobicContact CG2-CZ2 3.79Å; T201-R248 WeakPolarHBondContact O-CD 3.23Å
202T98.1Very high98.6Very high32 Ų3218.5 Ų18.520%0.19611%0.105CC..SBendtrans-121.3155.2171.465.50000111W7 Y9 L205W7-T202 VanDerWaalsContact CH2-CB 3.49Å; W7-T202 HydrophobicContact CH2-CG2 3.7Å; W7-T202 HydrophobicContact CZ3-CG2 4.07Å; Y9-T202 WeakPolarHBondContact OH-CG2 3.25Å; T202-L205 WeakPolarHBondContact O-CA 3.32Å; T202-L205 WeakPolarHBondContact O-CD2 3.47Å; T202-L205 PolarHBondContact O-N 2.96Å
203P97.8Very high98.6Very high13 Ų1315.8 Ų15.88%0.0849%0.091CC..THydrogen-bonded Turntrans-45.4134.2169-32.840.5000113.1W7 W18 Y22 L205W7-P203 HydrophobicContact CB-CG 4.01Å; W7-P203 HydrophobicContact CD2-CB 4.05Å; W7-P203 HydrophobicContact CD2-CG 3.6Å; W7-P203 HydrophobicContact CE3-CG 4.03Å; W7-P203 HydrophobicContact CG-CB 3.93Å; W7-P203 HydrophobicContact CG-CG 3.58Å; W18-P203 HydrophobicContact CD2-CG 3.87Å; W18-P203 HydrophobicContact CE3-CG 4.12Å; W18-P203 HydrophobicContact CG-CG 4.12Å; Y22-P203 HydrophobicContact CD1-CB 4.13Å; Y22-P203 HydrophobicContact CD2-CB 3.81Å; Y22-P203 HydrophobicContact CD2-CG 3.85Å; Y22-P203 HydrophobicContact CE1-CB 3.85Å; Y22-P203 HydrophobicContact CE2-CB 3.52Å; Y22-P203 HydrophobicContact CE2-CG 3.79Å; Y22-P203 HydrophobicContact CG-CB 4.11Å; Y22-P203 HydrophobicContact CG-CG 4.44Å; P203-L205 VanDerWaalsContact CA-N 3.33Å; P203-L205 HydrophobicContact CG-CG 4.36Å
204P97.6Very high98.7Very high58 Ų5815.7 Ų15.738%0.3779%0.091SC..THydrogen-bonded Turncis-83.4914.334.8-37.7000116.2Y22 I24 N206Y22-P204 HydrophobicContact CD1-CB 4.28Å; Y22-P204 HydrophobicContact CE1-CB 4.38Å; I24-P204 WeakPolarHBondContact CG2-O 3.25Å; P204-N206 PolarHBondContact O-N 2.83Å
205L98.4Very high98.6Very high0 Ų019.1 Ų19.10%011%0.106CC..  trans6025.5176.2-55169000114.1W18 I24 A25 Q30 S199 T202 P203 E207W18-L205 HydrophobicContact CB-CD1 4.29Å; W18-L205 HydrophobicContact CE3-CD1 3.99Å; W18-L205 HydrophobicContact CE3-CD2 3.94Å; W18-L205 HydrophobicContact CE3-CG 4.44Å; W18-L205 HydrophobicContact CZ3-CD2 3.97Å; I24-L205 HydrophobicContact CG2-CB 4.06Å; A25-L205 HydrophobicContact CB-CD1 3.42Å; A25-L205 VanDerWaalsContact CB-CD1 3.42Å; Q30-L205 PolarHBondContact NE2-O 3.23Å; S199-L205 WeakPolarHBondContact CB-O 3.22Å; T202-L205 WeakPolarHBondContact O-CA 3.32Å; T202-L205 WeakPolarHBondContact O-CD2 3.47Å; T202-L205 PolarHBondContact O-N 2.96Å; P203-L205 VanDerWaalsContact CA-N 3.33Å; P203-L205 HydrophobicContact CG-CG 4.36Å; L205-E207 PolarHBondContact O-N 2.63Å
206N98.4Very high98.6Very high46 Ų4622.7 Ų22.725%0.24612%0.122CC..  trans-56.5135.6-178.1-71.3-9.6000111.2A137 S199 L200 P204 S208A137-N206 WeakPolarHBondContact O-CB 3.26Å; A137-N206 PolarHBondContact O-ND2 2.91Å; S199-N206 CarbonylContact C-O 3.48Å; S199-N206 WeakPolarHBondContact CA-O 3.48Å; S199-N206 VanDerWaalsContact CB-O 3.23Å; S199-N206 WeakPolarHBondContact CB-O 3.27Å; L200-N206 HydrophobicContact CD1-CB 4.43Å; L200-N206 PolarHBondContact N-O 2.96Å; P204-N206 PolarHBondContact O-N 2.83Å; N206-S208 PolarHBondContact O-N 2.62Å; N206-S208 PolarHBondContact O-OG 3.16Å
207E98.8Very high98.6Very high44 Ų4423.9 Ų23.921%0.20613%0.13CC..SBendtrans-79.953.5178.4-68.1-165.8149.600111.8I24 G27 N28 R29 G198 L205I24-E207 HydrophobicContact CD1-CG 4.04Å; I24-E207 HydrophobicContact CG1-CG 4.08Å; G27-E207 VanDerWaalsContact CA-OE1 3.25Å; G27-E207 WeakPolarHBondContact CA-OE1 3.47Å; N28-E207 PolarHBondContact N-OE1 3.45Å; R29-E207 WeakPolarHBondContact CA-OE1 3.47Å; R29-E207 HydrophobicContact CG-CB 3.55Å; R29-E207 HydrophobicContact CG-CG 3.57Å; R29-E207 WeakPolarHBondContact CG-OE1 3.47Å; R29-E207 VanDerWaalsContact CG-OE2 3.27Å; R29-E207 WeakPolarHBondContact CG-OE2 3.39Å; R29-E207 PolarHBondContact N-OE1 3.11Å; R29-E207 PolarHBondContact NE-O 2.71Å; R29-E207 PolarHBondContact NH1-O 3.41Å; R29-E207 PolarHBondContact NH2-O 2.95Å; G198-E207 CarbonylContact O-C 3.53Å; L205-E207 PolarHBondContact O-N 2.63Å
208S98.6Very high98.6Very high1 Ų121.5 Ų21.51%0.00712%0.115CC..  trans-114.4-0.2-170.449.70000114.5A137 A139 L143 N206A137-S208 WeakPolarHBondContact O-CB 3.39Å; A137-S208 PolarHBondContact O-OG 3.36Å; A139-S208 WeakPolarHBondContact O-CA 3.17Å; A139-S208 WeakPolarHBondContact O-CB 3.25Å; L143-S208 WeakPolarHBondContact CB-O 3.37Å; L143-S208 PolarHBondContact N-O 3.27Å; N206-S208 PolarHBondContact O-N 2.62Å; N206-S208 PolarHBondContact O-OG 3.16Å
209V98.9Very high98.6Very high0 Ų028.7 Ų28.70%014%0.142CC..EExtended strand (participates in β ladder)trans-100.7131.8-170.4-178.50000111R29 L143 V145 G198 S199 L200 W211R29-V209 PolarHBondContact NH2-O 2.88Å; L143-V209 HydrophobicContact CB-CG2 3.96Å; L143-V209 HydrophobicContact CD1-CG2 4.02Å; V145-V209 HydrophobicContact CB-CG1 3.86Å; V145-V209 HydrophobicContact CG2-CG1 3.55Å; V145-V209 HydrophobicContact CG2-CG2 4.32Å; G198-V209 CarbonylContact C-O 3.36Å; G198-V209 WeakPolarHBondContact CA-O 3.41Å; G198-V209 PolarHBondContact N-O 3.34Å; G198-V209 PolarHBondContact O-N 3.24Å; G198-V209 VanDerWaalsContact O-O 3.11Å; S199-V209 VanDerWaalsContact C-CG2 3.41Å; L200-V209 HydrophobicContact CD2-CG2 3.94Å; L200-V209 HydrophobicContact CG-CG2 4.11Å; V209-W211 HydrophobicContact CG1-CD2 4.2Å; V209-W211 HydrophobicContact CG1-CG 4.04Å; V209-W211 HydrophobicContact CG1-CZ2 4.41Å
210T98.9Very high98.6Very high28 Ų2828.7 Ų28.717%0.17214%0.142CC..EExtended strand (participates in β ladder)trans-95.6116.8157-58.80000108.4P85 F86 L143 A144 V145P85-T210 HydrophobicContact CG-CG2 4.1Å; F86-T210 HydrophobicContact CE1-CG2 3.58Å; F86-T210 HydrophobicContact CZ-CG2 3.85Å; L143-T210 PolarHBondContact O-N 3.01Å; A144-T210 WeakPolarHBondContact CA-O 3.38Å; V145-T210 PolarHBondContact N-O 2.97Å; V145-T210 VanDerWaalsContact N-O 3.12Å
211W98.9Very high98.5Very high2 Ų227.9 Ų27.91%0.00814%0.139CC..EExtended strand (participates in β ladder)trans-83.8141.7-178.7-81.989.4000111.7S31 H109 H121 V145 T195 Y196 S199 T201 V209 V213S31-W211 PolarHBondContact OG-NE1 3.49Å; H109-W211 AromaticContact CE1-CD2 3.68Å; H109-W211 AromaticContact CE1-CE2 3.95Å; H109-W211 AromaticContact CE1-CE3 3.42Å; H109-W211 VanDerWaalsContact CE1-CE3 3.42Å; H109-W211 AromaticContact CE1-CH2 3.84Å; H109-W211 AromaticContact CE1-CZ3 3.5Å; H109-W211 VanDerWaalsContact CE1-CZ3 3.5Å; H109-W211 WeakPolarHBondContact CE1-CZ3 3.4Å; H109-W211 AromaticContact NE2-CD2 4Å; H121-W211 AromaticContact CD2-CH2 3.86Å; H121-W211 AromaticContact CD2-CZ3 3.81Å; H121-W211 AromaticContact CE1-CH2 3.35Å; H121-W211 WeakPolarHBondContact CE1-CH2 3.5Å; H121-W211 AromaticContact CG-CH2 3.97Å; H121-W211 AromaticContact ND1-CH2 3.63Å; H121-W211 AromaticContact NE2-CH2 3.47Å; H121-W211 WeakPolarHBondContact NE2-CH2 3.39Å; H121-W211 AromaticContact NE2-CZ3 3.64Å; V145-W211 HydrophobicContact CB-CD2 4.35Å; V145-W211 HydrophobicContact CB-CE3 4.08Å; V145-W211 HydrophobicContact CB-CH2 3.99Å; V145-W211 HydrophobicContact CB-CZ2 4.27Å; V145-W211 HydrophobicContact CB-CZ3 3.91Å; V145-W211 HydrophobicContact CG1-CE3 4.04Å; V145-W211 HydrophobicContact CG1-CH2 3.49Å; V145-W211 VanDerWaalsContact CG1-CH2 3.49Å; V145-W211 HydrophobicContact CG1-CZ2 4.23Å; V145-W211 HydrophobicContact CG1-CZ3 3.39Å; T195-W211 WeakPolarHBondContact CA-O 3.35Å; T195-W211 VanDerWaalsContact CB-O 3.26Å; T195-W211 WeakPolarHBondContact CB-O 3.41Å; T195-W211 PolarHBondContact OG1-O 3.26Å; Y196-W211 HydrophobicContact CD1-CB 3.72Å; Y196-W211 HydrophobicContact CD1-CG 4.42Å; Y196-W211 HydrophobicContact CE1-CB 3.39Å; Y196-W211 AromaticContact CE1-CG 3.68Å; Y196-W211 HydrophobicContact CE1-CG 3.68Å; Y196-W211 AromaticContact CE2-CD1 3.92Å; Y196-W211 HydrophobicContact CE2-CG 4.36Å; Y196-W211 HydrophobicContact CG-CB 4.4Å; Y196-W211 AromaticContact CZ-CD1 3.54Å; Y196-W211 AromaticContact CZ-CG 3.63Å; Y196-W211 PolarHBondContact N-O 2.98Å; Y196-W211 PolarHBondContact O-N 3.12Å; S199-W211 PolarHBondContact O-NE1 2.82Å; T201-W211 HydrophobicContact CG2-CH2 4.3Å; T201-W211 HydrophobicContact CG2-CZ2 3.79Å; V209-W211 HydrophobicContact CG1-CD2 4.2Å; V209-W211 HydrophobicContact CG1-CG 4.04Å; V209-W211 HydrophobicContact CG1-CZ2 4.41Å; W211-V213 HydrophobicContact CE3-CG2 4.14Å
212I98.9Very high98.5Very high0 Ų032.8 Ų32.80%016%0.161CC..EExtended strand (participates in β ladder)trans-125.9103.9166.6-57-64.3000106.1L49 P85 F86 V145 V146 G147 Y193 W194 L214L49-I212 HydrophobicContact CD1-CG2 4.44Å; L49-I212 HydrophobicContact CD2-CG2 3.74Å; P85-I212 HydrophobicContact CG-CD1 3.61Å; F86-I212 HydrophobicContact CE2-CD1 3.79Å; F86-I212 HydrophobicContact CE2-CG1 3.74Å; F86-I212 HydrophobicContact CZ-CD1 3.95Å; F86-I212 HydrophobicContact CZ-CG1 3.82Å; V145-I212 PolarHBondContact O-N 2.96Å; V146-I212 CarbonylContact C-O 3.6Å; V146-I212 VanDerWaalsContact CA-O 3.25Å; V146-I212 WeakPolarHBondContact CA-O 3.45Å; V146-I212 HydrophobicContact CG1-CG2 4.49Å; V146-I212 HydrophobicContact CG2-CB 4.19Å; V146-I212 HydrophobicContact CG2-CG2 4.41Å; G147-I212 PolarHBondContact N-O 3.14Å; Y193-I212 HydrophobicContact CD1-CG2 4.45Å; Y193-I212 HydrophobicContact CD2-CD1 3.93Å; Y193-I212 HydrophobicContact CD2-CG2 3.93Å; Y193-I212 HydrophobicContact CE2-CD1 3.94Å; Y193-I212 HydrophobicContact CG-CG2 3.78Å; W194-I212 CarbonylContact O-C 3.55Å; W194-I212 WeakPolarHBondContact O-CA 3.15Å; I212-L214 HydrophobicContact CG2-CD2 4.14Å
213V98.9Very high98.5Very high0 Ų039 Ų390%019%0.186CC..EExtended strand (participates in β ladder)trans-103.2112.4178.8-175.70000107.9I35 F149 Y193 W194 Y196 W211I35-V213 HydrophobicContact CD1-CB 3.9Å; I35-V213 HydrophobicContact CD1-CG1 3.87Å; I35-V213 HydrophobicContact CD1-CG2 4.09Å; F149-V213 HydrophobicContact CD2-CG1 4.32Å; F149-V213 HydrophobicContact CE2-CG1 3.43Å; F149-V213 VanDerWaalsContact CE2-CG1 3.43Å; F149-V213 HydrophobicContact CZ-CG1 3.72Å; Y193-V213 CarbonylContact C-O 3.53Å; Y193-V213 VanDerWaalsContact CA-O 3.32Å; Y193-V213 WeakPolarHBondContact CA-O 3.25Å; W194-V213 PolarHBondContact N-O 2.95Å; W194-V213 PolarHBondContact O-N 3.12Å; Y196-V213 HydrophobicContact CE1-CG2 4.48Å; W211-V213 HydrophobicContact CE3-CG2 4.14Å
214L98.9Very high98.6Very high0 Ų038.5 Ų38.50%018%0.182CC..EExtended strand (participates in β ladder)trans-67.3138.3-179-59.3-169.8000110.3L49 V146 G147 V148 L187 P188 L191 I212L49-L214 HydrophobicContact CD2-CD2 3.98Å; V146-L214 HydrophobicContact CG1-CD1 4.14Å; V146-L214 HydrophobicContact CG1-CD2 4.18Å; V146-L214 HydrophobicContact CG1-CG 3.92Å; G147-L214 PolarHBondContact O-N 3.38Å; V148-L214 HydrophobicContact CG2-CD1 3.84Å; V148-L214 HydrophobicContact CG2-CG 4.3Å; L187-L214 HydrophobicContact CD2-CD1 4.26Å; P188-L214 HydrophobicContact CG-CB 4.31Å; P188-L214 HydrophobicContact CG-CD1 3.6Å; L191-L214 HydrophobicContact CD2-CD1 4.02Å; I212-L214 HydrophobicContact CG2-CD2 4.14Å
215K98.3Very high98.6Very high83 Ų8335.8 Ų35.836%0.36116%0.164SC..SBendtrans-67.5-43.7-178.4-176.9-168.8-175172.70112D192 W194 F262D192-K215 HydrophobicContact CB-CB 4.13Å; D192-K215 HydrophobicContact CB-CD 4.25Å; D192-K215 WeakPolarHBondContact O-CB 3.37Å; D192-K215 PolarHBondContact O-N 2.82Å; W194-K215 HydrophobicContact CH2-CB 4.35Å; W194-K215 HydrophobicContact CH2-CG 3.92Å; W194-K215 HydrophobicContact CZ3-CB 4.08Å; W194-K215 HydrophobicContact CZ3-CG 4.14Å; K215-F262 HydrophobicContact CB-CE1 4Å; K215-F262 HydrophobicContact CB-CZ 4.2Å; K215-F262 HydrophobicContact CD-CD1 4.2Å; K215-F262 HydrophobicContact CD-CD2 4.08Å; K215-F262 HydrophobicContact CD-CE1 3.8Å; K215-F262 HydrophobicContact CD-CE2 3.67Å; K215-F262 HydrophobicContact CD-CG 4.33Å; K215-F262 HydrophobicContact CD-CZ 3.5Å; K215-F262 VanDerWaalsContact CD-CZ 3.5Å; K215-F262 HydrophobicContact CG-CE1 4.13Å; K215-F262 HydrophobicContact CG-CE2 4.42Å; K215-F262 HydrophobicContact CG-CZ 3.84Å
216E98.4Very high98.6Very high76 Ų7639.8 Ų39.836%0.35518%0.183SC..SBendtrans-88.5125.5-175.8-173.1177.5-176.200110.1P188 S190P188-E216 HydrophobicContact CB-CB 3.75Å; P188-E216 HydrophobicContact CB-CG 3.81Å; P188-E216 WeakPolarHBondContact CB-O 3.44Å; P188-E216 HydrophobicContact CG-CB 4.27Å; P188-E216 WeakPolarHBondContact CG-O 3.49Å; S190-E216 VanDerWaalsContact CB-OE2 3.22Å; S190-E216 WeakPolarHBondContact CB-OE2 3.38Å; S190-E216 PolarHBondContact N-OE2 3.03Å
217P98.5Very high98.6Very high27 Ų2740.9 Ų40.918%0.17519%0.186CC..PPolyproline II helixtrans-74.4158.6172.132.1-35000110.9F116 F149 E151F116-P217 HydrophobicContact CD1-CB 4.43Å; F116-P217 HydrophobicContact CE1-CB 4.05Å; F116-P217 HydrophobicContact CE1-CG 4.12Å; F149-P217 HydrophobicContact CB-CB 3.85Å; F149-P217 CarbonylContact O-C 3.6Å; F149-P217 WeakPolarHBondContact O-CA 3.06Å; F149-P217 WeakPolarHBondContact O-CB 3.37Å; E151-P217 HydrophobicContact CB-CB 4.44Å; E151-P217 HydrophobicContact CG-CB 4.27Å; E151-P217 HydrophobicContact CG-CG 4.14Å; E151-P217 WeakPolarHBondContact OE2-CG 3.47Å
218I98.8Very high98.6Very high8 Ų838.8 Ų38.84%0.04118%0.176CC..EExtended strand (participates in β ladder)trans-90.5154.1160.265.3169.9000110V148 F149 L150 E151 M159 L186 P188V148-I218 HydrophobicContact CG1-CG1 4.32Å; V148-I218 HydrophobicContact CG1-CG2 4.04Å; F149-I218 PolarHBondContact O-N 3.04Å; L150-I218 WeakPolarHBondContact CA-O 2.9Å; L150-I218 HydrophobicContact CD1-CD1 4.49Å; L150-I218 HydrophobicContact CD1-CG1 4.37Å; L150-I218 HydrophobicContact CD2-CD1 4.43Å; L150-I218 HydrophobicContact CG-CD1 4.04Å; L150-I218 HydrophobicContact CG-CG1 3.81Å; E151-I218 PolarHBondContact N-O 2.74Å; M159-I218 HydrophobicContact CE-CD1 4.34Å; L186-I218 HydrophobicContact CB-CD1 4.41Å; P188-I218 HydrophobicContact CB-CG2 4.29Å
219R98.5Very high98.6Very high150 Ų15039.3 Ų39.357%0.56618%0.178SC*.EExtended strand (participates in β ladder)trans-98.3136.5176.5-66.8-178.2175.8132.18.2110.4E151 H156E151-R219 HydrophobicContact CG-CG 3.72Å; E151-R219 WeakPolarHBondContact O-CA 3.19Å; E151-R219 WeakPolarHBondContact OE1-CG 3.36Å; E151-R219 IonicContact OE1-CZ 3.94Å; E151-R219 IonicContact OE1-NE 3.1Å; E151-R219 PolarHBondContact OE1-NE 2.8Å; E151-R219 IonicContact OE1-NH2 3.96Å; E151-R219 PolarHBondContact OE1-NH2 3.43Å; H156-R219 VanDerWaalsContact CB-O 3.3Å; H156-R219 WeakPolarHBondContact CB-O 3.19Å; H156-R219 PolarHBondContact CD2-O 2.91Å
220I98.6Very high98.6Very high0 Ų042.3 Ų42.30%020%0.196CC..EExtended strand (participates in β ladder)trans-126.7157.4167.559.4162.8000109.9L150 E151 I152 G153 K154 H156 M159 Q224 L225L150-I220 HydrophobicContact CB-CD1 4.45Å; L150-I220 HydrophobicContact CB-CG1 4.44Å; L150-I220 HydrophobicContact CD2-CD1 3.94Å; L150-I220 HydrophobicContact CD2-CG1 4.41Å; L150-I220 HydrophobicContact CD2-CG2 4.02Å; E151-I220 PolarHBondContact O-N 3.14Å; I152-I220 WeakPolarHBondContact CA-O 3.35Å; G153-I220 PolarHBondContact N-O 2.84Å; K154-I220 CarbonylContact O-C 3.59Å; H156-I220 HydrophobicContact CB-CG2 4.02Å; M159-I220 HydrophobicContact CE-CG2 4.12Å; M159-I220 HydrophobicContact CG-CG2 4.19Å; I220-Q224 HydrophobicContact CB-CB 4.3Å; I220-L225 HydrophobicContact CD1-CB 3.85Å; I220-L225 HydrophobicContact CD1-CD1 4.16Å
221S98.6Very high98.6Very high14 Ų1441 Ų4110%0.09819%0.188CC..  trans-76.4156.6172.668.40000111.3K223 Q224 L225S221-K223 PolarHBondContact O-N 3.48Å; S221-Q224 WeakPolarHBondContact O-CB 3.25Å; S221-Q224 PolarHBondContact O-N 3.37Å; S221-Q224 WeakPolarHBondContact OG-CG 3.27Å; S221-Q224 PolarHBondContact OG-N 3.14Å; S221-L225 PolarHBondContact O-N 2.79Å; S221-L225 VanDerWaalsContact O-N 3.08Å
222E98.3Very high98.6Very high106 Ų10641.1 Ų41.150%0.49519%0.189SC..Hα-helixtrans-54.4-41.3170.6179.6174.4-164.700111.6H103 I152 Q224 L225 E226H103-E222 IonicContact CE1-OE1 3.89Å; H103-E222 PolarHBondContact CE1-OE1 3.08Å; H103-E222 VanDerWaalsContact CE1-OE1 3.24Å; H103-E222 IonicContact NE2-OE1 2.58Å; I152-E222 HydrophobicContact CG2-CB 4.49Å; E222-Q224 VanDerWaalsContact C-N 3.27Å; E222-Q224 PolarHBondContact O-N 2.97Å; E222-L225 PolarHBondContact O-N 2.79Å; E222-L225 VanDerWaalsContact O-N 3.11Å; E222-E226 WeakPolarHBondContact O-CG 3.45Å; E222-E226 PolarHBondContact O-N 3.32Å
223K98.3Very high98.5Very high164 Ų16442.9 Ų42.971%0.71320%0.196SC*.Hα-helixtrans-59.1-37.3175.9-66.4-178.6179.9178.20112.9S221 K227S221-K223 PolarHBondContact O-N 3.48Å; K223-K227 PolarHBondContact O-N 3.06Å
224Q98.6Very high98.5Very high2 Ų243.6 Ų43.61%0.00920%0.201CC..Hα-helixtrans-68.7-43.7175.7-73.2173.1-40.300110.7E155 H156 N160 T163 I220 S221 E222 E226 K227 F228E155-Q224 HydrophobicContact CG-CG 4.41Å; H156-Q224 PolarHBondContact O-NE2 2.87Å; N160-Q224 PolarHBondContact OD1-NE2 3.2Å; T163-Q224 HydrophobicContact CG2-CB 4.38Å; I220-Q224 HydrophobicContact CB-CB 4.3Å; S221-Q224 WeakPolarHBondContact O-CB 3.25Å; S221-Q224 PolarHBondContact O-N 3.37Å; S221-Q224 WeakPolarHBondContact OG-CG 3.27Å; S221-Q224 PolarHBondContact OG-N 3.14Å; E222-Q224 VanDerWaalsContact C-N 3.27Å; E222-Q224 PolarHBondContact O-N 2.97Å; Q224-E226 VanDerWaalsContact C-N 3.33Å; Q224-E226 PolarHBondContact O-N 3.31Å; Q224-K227 WeakPolarHBondContact O-CB 3.1Å; Q224-K227 PolarHBondContact O-N 3.36Å; Q224-K227 VanDerWaalsContact O-N 3.14Å; Q224-F228 VanDerWaalsContact O-CD2 3.28Å; Q224-F228 WeakPolarHBondContact O-CD2 3.49Å
225L98.5Very high98.4Very high0 Ų044.8 Ų44.80%021%0.209CC..Hα-helixtrans-63-38.6176.2-173.160.5000112.1W99 P117 I152 I220 S221 E222 K227 F228 R229W99-L225 HydrophobicContact CB-CD1 4.35Å; P117-L225 HydrophobicContact CB-CD2 3.6Å; I152-L225 HydrophobicContact CD1-CB 4.19Å; I152-L225 HydrophobicContact CD1-CD2 3.69Å; I220-L225 HydrophobicContact CD1-CB 3.85Å; I220-L225 HydrophobicContact CD1-CD1 4.16Å; S221-L225 PolarHBondContact O-N 2.79Å; S221-L225 VanDerWaalsContact O-N 3.08Å; E222-L225 PolarHBondContact O-N 2.79Å; E222-L225 VanDerWaalsContact O-N 3.11Å; L225-K227 PolarHBondContact O-N 3.2Å; L225-F228 HydrophobicContact CD1-CD2 4.43Å; L225-F228 WeakPolarHBondContact O-CB 3.35Å; L225-F228 PolarHBondContact O-N 3.19Å; L225-R229 VanDerWaalsContact CD2-NH2 3.33Å; L225-R229 PolarHBondContact O-N 3.17Å
226E98.3Very high98.3Very high84 Ų8447.1 Ų47.139%0.39322%0.221SC..Hα-helixtrans-59.6-33.4174.8-74.6-53.8138.500112.4E222 Q224 F228 R229 T230E222-E226 WeakPolarHBondContact O-CG 3.45Å; E222-E226 PolarHBondContact O-N 3.32Å; Q224-E226 VanDerWaalsContact C-N 3.33Å; Q224-E226 PolarHBondContact O-N 3.31Å; E226-F228 VanDerWaalsContact C-N 3.32Å; E226-F228 PolarHBondContact O-N 3.36Å; E226-R229 WeakPolarHBondContact O-CB 3.29Å; E226-R229 PolarHBondContact O-N 3.01Å; E226-R229 VanDerWaalsContact O-N 3.12Å; E226-R229 IonicContact OE1-CZ 3.24Å; E226-R229 IonicContact OE1-NH1 3.69Å; E226-R229 PolarHBondContact OE1-NH1 3.08Å; E226-T230 WeakPolarHBondContact O-CG2 3.39Å; E226-T230 PolarHBondContact O-N 3.36Å
227K98.6Very high98.2Very high69 Ų6951 Ų5130%0.324%0.24SC..Hα-helixtrans-62.4-37173.8-70.9179.9175.8-179.80112.1T163 D164 F166 K223 Q224 L225 R229 T230T163-K227 VanDerWaalsContact CB-CD 3.42Å; T163-K227 HydrophobicContact CG2-CB 4.34Å; T163-K227 HydrophobicContact CG2-CD 4.45Å; T163-K227 WeakPolarHBondContact OG1-CD 3.28Å; D164-K227 IonicContact OD1-NZ 2.64Å; D164-K227 PolarHBondContact OD1-NZ 3.43Å; F166-K227 HydrophobicContact CD2-CB 4.1Å; F166-K227 WeakPolarHBondContact CD2-O 3.09Å; K223-K227 PolarHBondContact O-N 3.06Å; Q224-K227 WeakPolarHBondContact O-CB 3.1Å; Q224-K227 PolarHBondContact O-N 3.36Å; Q224-K227 VanDerWaalsContact O-N 3.14Å; L225-K227 PolarHBondContact O-N 3.2Å; K227-R229 VanDerWaalsContact C-N 3.29Å; K227-R229 PolarHBondContact O-N 3.19Å; K227-T230 WeakPolarHBondContact O-CB 3.4Å; K227-T230 PolarHBondContact O-N 2.98Å; K227-T230 PolarHBondContact O-OG1 3.2Å
228F98.8Very high98Very high0 Ų054.1 Ų54.10%026%0.255CS..Hα-helixtrans-59.6-42.8173-71.6-102.4000111.2F97 W99 M159 L162 T163 F166 Q224 L225 E226 T230 L231F97-F228 HydrophobicContact CB-CD1 4.47Å; F97-F228 HydrophobicContact CB-CE1 3.96Å; F97-F228 AromaticContact CD1-CE1 3.95Å; F97-F228 HydrophobicContact CD1-CE1 3.95Å; F97-F228 HydrophobicContact CD1-CZ 4.23Å; F97-F228 AromaticContact CD2-CE1 3.7Å; F97-F228 HydrophobicContact CD2-CE1 3.7Å; F97-F228 HydrophobicContact CD2-CZ 4.39Å; F97-F228 HydrophobicContact CE1-CE1 4.3Å; F97-F228 HydrophobicContact CE1-CZ 4.2Å; F97-F228 HydrophobicContact CE2-CE1 4.06Å; F97-F228 HydrophobicContact CE2-CZ 4.34Å; F97-F228 AromaticContact CG-CE1 3.63Å; F97-F228 HydrophobicContact CG-CE1 3.63Å; F97-F228 HydrophobicContact CG-CZ 4.33Å; F97-F228 HydrophobicContact CZ-CE1 4.36Å; F97-F228 HydrophobicContact CZ-CZ 4.26Å; W99-F228 HydrophobicContact CD2-CB 3.99Å; W99-F228 HydrophobicContact CD2-CD1 4.01Å; W99-F228 HydrophobicContact CD2-CG 4.43Å; W99-F228 AromaticContact CE3-CD1 3.77Å; W99-F228 HydrophobicContact CE3-CD1 3.77Å; W99-F228 HydrophobicContact CG-CB 4.12Å; W99-F228 HydrophobicContact CH2-CD1 4.39Å; W99-F228 HydrophobicContact CZ2-CB 4.34Å; W99-F228 AromaticContact CZ3-CD1 3.99Å; W99-F228 HydrophobicContact CZ3-CD1 3.99Å; M159-F228 HydrophobicContact SD-CE2 4.44Å; M159-F228 HydrophobicContact SD-CZ 4.12Å; L162-F228 HydrophobicContact CD2-CZ 4.17Å; T163-F228 HydrophobicContact CG2-CD2 4.37Å; T163-F228 HydrophobicContact CG2-CE2 3.81Å; T163-F228 HydrophobicContact CG2-CZ 4.49Å; F166-F228 HydrophobicContact CE2-CB 4.19Å; F166-F228 AromaticContact CE2-CD1 3.68Å; F166-F228 HydrophobicContact CE2-CD1 3.68Å; F166-F228 AromaticContact CE2-CD2 3.68Å; F166-F228 HydrophobicContact CE2-CD2 3.68Å; F166-F228 AromaticContact CE2-CE1 3.89Å; F166-F228 HydrophobicContact CE2-CE1 3.89Å; F166-F228 AromaticContact CE2-CE2 3.88Å; F166-F228 HydrophobicContact CE2-CE2 3.88Å; F166-F228 AromaticContact CE2-CG 3.57Å; F166-F228 HydrophobicContact CE2-CG 3.57Å; F166-F228 AromaticContact CE2-CZ 3.98Å; F166-F228 HydrophobicContact CE2-CZ 3.98Å; F166-F228 AromaticContact CZ-CD1 3.74Å; F166-F228 HydrophobicContact CZ-CD1 3.74Å; F166-F228 HydrophobicContact CZ-CD2 4.29Å; F166-F228 AromaticContact CZ-CE1 3.55Å; F166-F228 HydrophobicContact CZ-CE1 3.55Å; F166-F228 HydrophobicContact CZ-CE2 4.12Å; F166-F228 HydrophobicContact CZ-CG 4.11Å; F166-F228 AromaticContact CZ-CZ 3.75Å; F166-F228 HydrophobicContact CZ-CZ 3.75Å; Q224-F228 VanDerWaalsContact O-CD2 3.28Å; Q224-F228 WeakPolarHBondContact O-CD2 3.49Å; L225-F228 HydrophobicContact CD1-CD2 4.43Å; L225-F228 WeakPolarHBondContact O-CB 3.35Å; L225-F228 PolarHBondContact O-N 3.19Å; E226-F228 VanDerWaalsContact C-N 3.32Å; E226-F228 PolarHBondContact O-N 3.36Å; F228-T230 PolarHBondContact O-N 3.19Å; F228-T230 VanDerWaalsContact O-N 3.09Å; F228-L231 WeakPolarHBondContact O-CB 3.29Å; F228-L231 WeakPolarHBondContact O-CG 3.09Å; F228-L231 PolarHBondContact O-N 3.48Å; F228-L231 VanDerWaalsContact O-N 3.13Å
229R98.4Very high97.9Very high13 Ų1362 Ų625%0.04929%0.291CS..THydrogen-bonded Turntrans-68.2-6.2180-59.4174.3174.1151.11.4113.9G100 T101 K102 H103 L225 E226 K227 Q242 V244G100-R229 PolarHBondContact O-NE 3.17Å; G100-R229 PolarHBondContact O-NH2 2.77Å; T101-R229 VanDerWaalsContact O-CZ 3.23Å; T101-R229 PolarHBondContact O-NE 2.88Å; T101-R229 PolarHBondContact O-NH2 3.05Å; K102-R229 VanDerWaalsContact C-NH2 3.3Å; K102-R229 PolarHBondContact O-NH2 3.27Å; H103-R229 PolarHBondContact NE2-NH1 3.02Å; L225-R229 VanDerWaalsContact CD2-NH2 3.33Å; L225-R229 PolarHBondContact O-N 3.17Å; E226-R229 WeakPolarHBondContact O-CB 3.29Å; E226-R229 PolarHBondContact O-N 3.01Å; E226-R229 VanDerWaalsContact O-N 3.12Å; E226-R229 IonicContact OE1-CZ 3.24Å; E226-R229 IonicContact OE1-NH1 3.69Å; E226-R229 PolarHBondContact OE1-NH1 3.08Å; K227-R229 VanDerWaalsContact C-N 3.29Å; K227-R229 PolarHBondContact O-N 3.19Å; R229-Q242 PolarHBondContact O-NE2 2.95Å; R229-V244 HydrophobicContact CB-CG1 4.07Å; R229-V244 HydrophobicContact CG-CG1 3.94Å
230T98.3Very high97.8Very high62 Ų6263 Ų6338%0.3830%0.295SS..THydrogen-bonded Turntrans-85-16.517372.30000114.3K170 E226 K227 F228K170-T230 WeakPolarHBondContact CE-O 3.38Å; E226-T230 WeakPolarHBondContact O-CG2 3.39Å; E226-T230 PolarHBondContact O-N 3.36Å; K227-T230 WeakPolarHBondContact O-CB 3.4Å; K227-T230 PolarHBondContact O-N 2.98Å; K227-T230 PolarHBondContact O-OG1 3.2Å; F228-T230 PolarHBondContact O-N 3.19Å; F228-T230 VanDerWaalsContact O-N 3.09Å
231L98.8Very high97.8Very high0 Ų067.4 Ų67.40%032%0.318CS..  trans-67.4155.4176.6-64.1171.6000110.5V68 W99 F166 V169 F228 M243V68-L231 HydrophobicContact CB-CD1 3.79Å; V68-L231 HydrophobicContact CG1-CD1 4.01Å; W99-L231 HydrophobicContact CH2-CD1 3.76Å; W99-L231 HydrophobicContact CZ2-CB 4.41Å; W99-L231 HydrophobicContact CZ2-CD1 3.85Å; F166-L231 HydrophobicContact CB-CD2 3.9Å; F166-L231 HydrophobicContact CB-CG 4.48Å; F166-L231 HydrophobicContact CD2-CD1 4.28Å; F166-L231 HydrophobicContact CD2-CG 4.42Å; F166-L231 HydrophobicContact CE2-CD1 4.38Å; F166-L231 HydrophobicContact CG-CD1 4.35Å; F166-L231 HydrophobicContact CG-CD2 4.18Å; F166-L231 HydrophobicContact CG-CG 4.42Å; V169-L231 HydrophobicContact CG2-CD2 4.46Å; V169-L231 WeakPolarHBondContact O-CD2 3.16Å; F228-L231 WeakPolarHBondContact O-CB 3.29Å; F228-L231 WeakPolarHBondContact O-CG 3.09Å; F228-L231 PolarHBondContact O-N 3.48Å; F228-L231 VanDerWaalsContact O-N 3.13Å; L231-M243 HydrophobicContact CB-CB 4.03Å; L231-M243 HydrophobicContact CB-SD 4.31Å; L231-M243 WeakPolarHBondContact O-CB 3.49Å; L231-M243 PolarHBondContact O-N 2.83Å
232L98.7Very high97.8Very high6 Ų672.3 Ų72.33%0.03134%0.339CS..BIsolated β-bridgetrans-122.4139.6-176.1-57.3171.7000111N63 K170 F171 T234 R240 I241 Q242N63-L232 PolarHBondContact ND2-O 2.67Å; K170-L232 HydrophobicContact CG-CD1 4.19Å; K170-L232 HydrophobicContact CG-CG 4.3Å; K170-L232 PolarHBondContact O-N 3.24Å; F171-L232 HydrophobicContact CD1-CD1 3.48Å; F171-L232 VanDerWaalsContact CD1-CD1 3.48Å; F171-L232 HydrophobicContact CE1-CD1 3.36Å; F171-L232 HydrophobicContact CZ-CD1 4.3Å; L232-T234 PolarHBondContact O-N 3.46Å; L232-R240 HydrophobicContact CD1-CB 4.32Å; L232-R240 HydrophobicContact CD1-CG 4.01Å; L232-R240 HydrophobicContact CD2-CB 4.18Å; L232-I241 CarbonylContact C-O 3.53Å; L232-I241 VanDerWaalsContact CA-O 3.23Å; L232-I241 WeakPolarHBondContact CA-O 3.33Å; L232-Q242 HydrophobicContact CD2-CG 4.32Å
233F98.4Very high97.8Very high36 Ų3667.3 Ų67.316%0.15832%0.316CS..SBendtrans-69.6-16.4169.8-77.2-53.4000112.4Y9 G65 K172 I241 Q242 M243 N246Y9-F233 AromaticContact CD2-CE1 3.87Å; Y9-F233 HydrophobicContact CD2-CE1 3.87Å; Y9-F233 AromaticContact CD2-CZ 3.86Å; Y9-F233 HydrophobicContact CD2-CZ 3.86Å; Y9-F233 HydrophobicContact CG-CZ 4.33Å; G65-F233 VanDerWaalsContact O-CD1 3.23Å; G65-F233 WeakPolarHBondContact O-CD1 3.19Å; K172-F233 WeakPolarHBondContact CB-O 3.44Å; K172-F233 WeakPolarHBondContact CD-O 3.48Å; F233-I241 HydrophobicContact CD2-CG2 4.07Å; F233-I241 PolarHBondContact N-O 2.64Å; F233-Q242 VanDerWaalsContact CD2-O 3.28Å; F233-Q242 WeakPolarHBondContact CD2-O 3.2Å; F233-M243 HydrophobicContact CD1-CB 4.1Å; F233-M243 HydrophobicContact CD1-CE 3.82Å; F233-M243 HydrophobicContact CD1-CG 3.78Å; F233-M243 HydrophobicContact CD2-CB 4.39Å; F233-M243 HydrophobicContact CE1-CB 4.24Å; F233-M243 HydrophobicContact CE1-CE 4.26Å; F233-M243 HydrophobicContact CE1-CG 3.56Å; F233-M243 HydrophobicContact CE2-CB 4.5Å; F233-M243 HydrophobicContact CE2-CG 4.48Å; F233-M243 HydrophobicContact CG-CB 4.2Å; F233-M243 HydrophobicContact CG-CG 4.37Å; F233-M243 HydrophobicContact CZ-CB 4.43Å; F233-M243 HydrophobicContact CZ-CG 3.94Å; F233-N246 HydrophobicContact CE1-CB 3.95Å; F233-N246 HydrophobicContact CZ-CB 3.72Å
234T98Very high97.8Very high16 Ų1660.7 Ų60.710%0.09829%0.289CS..SBendtrans-110.1158.5-169.4560000112K172 L232 D238 Q239 I241K172-T234 PolarHBondContact N-O 3.44Å; L232-T234 PolarHBondContact O-N 3.46Å; T234-D238 HydrophobicContact CG2-CB 4.36Å; T234-Q239 WeakPolarHBondContact CB-O 3.31Å; T234-Q239 WeakPolarHBondContact CG2-O 3.33Å; T234-Q239 PolarHBondContact OG1-O 3Å; T234-Q239 VanDerWaalsContact OG1-O 3.11Å; T234-I241 HydrophobicContact CG2-CB 3.89Å; T234-I241 HydrophobicContact CG2-CD1 3.87Å; T234-I241 HydrophobicContact CG2-CG1 3.85Å; T234-I241 PolarHBondContact OG1-N 3Å
235S97.3Very high97.8Very high25 Ų2563.1 Ų63.118%0.17530%0.302CS..  trans-72.7-178.8175.677.10000111.2F171 E237 D238F171-S235 WeakPolarHBondContact CD1-O 3.27Å; S235-E237 VanDerWaalsContact C-N 3.33Å; S235-E237 WeakPolarHBondContact CB-OE2 3.48Å; S235-E237 PolarHBondContact OG-OE2 2.88Å; S235-D238 PolarHBondContact N-OD2 2.95Å; S235-D238 PolarHBondContact OG-OD2 2.93Å
236E95.6Very high97.8Very high131 Ų13163.1 Ų63.161%0.61230%0.302SS*.SBendtrans-69.5-32.1-178.1-175.4163-151.600112.8F171F171-E236 HydrophobicContact CB-CB 4.46Å; F171-E236 VanDerWaalsContact CD1-CA 3.48Å; F171-E236 HydrophobicContact CD1-CB 4.08Å; F171-E236 HydrophobicContact CD2-CB 4.01Å; F171-E236 HydrophobicContact CD2-CG 4.22Å; F171-E236 HydrophobicContact CE1-CB 4.27Å; F171-E236 HydrophobicContact CE1-CG 4.32Å; F171-E236 HydrophobicContact CE2-CB 4.21Å; F171-E236 HydrophobicContact CE2-CG 3.93Å; F171-E236 HydrophobicContact CG-CB 3.94Å; F171-E236 HydrophobicContact CZ-CB 4.33Å; F171-E236 HydrophobicContact CZ-CG 3.98Å
237E95.9Very high97.8Very high159 Ų15961 Ų6174%0.74329%0.292SS*.SBendtrans-82.8-17.9-178.2-51.980.8-175.700113.2S235S235-E237 VanDerWaalsContact C-N 3.33Å; S235-E237 WeakPolarHBondContact CB-OE2 3.48Å; S235-E237 PolarHBondContact OG-OE2 2.88Å
238D95.7Very high97.9Very high91 Ų9157.9 Ų57.949%0.48728%0.278SS..SBendtrans-85.6161.7-175.2-74.2-28.5000112.7T234 S235 R240T234-D238 HydrophobicContact CG2-CB 4.36Å; S235-D238 PolarHBondContact N-OD2 2.95Å; S235-D238 PolarHBondContact OG-OD2 2.93Å; D238-R240 PolarHBondContact O-N 2.96Å
239Q95.9Very high97.9Very high174 Ų17460.9 Ų60.981%0.81330%0.297SS*.PPolyproline II helixtrans-58.3126.9168.2-177.3176.53.400109.9T234 I241T234-Q239 WeakPolarHBondContact CB-O 3.31Å; T234-Q239 WeakPolarHBondContact CG2-O 3.33Å; T234-Q239 PolarHBondContact OG1-O 3Å; T234-Q239 VanDerWaalsContact OG1-O 3.11Å; Q239-I241 PolarHBondContact O-N 3.44Å
240R97.4Very high97.9Very high170 Ų17063.1 Ų63.164%0.64231%0.314SS*.PPolyproline II helixtrans-65.3119.2-175.5-64.4-177-177.7175.71.2111.8L232 D238L232-R240 HydrophobicContact CD1-CB 4.32Å; L232-R240 HydrophobicContact CD1-CG 4.01Å; L232-R240 HydrophobicContact CD2-CB 4.18Å; D238-R240 PolarHBondContact O-N 2.96Å
241I97.9Very high97.9Very high94 Ų9462.1 Ų62.148%0.48231%0.305SS..  trans-119.5120169.4-55.8174.9000108.4L232 F233 T234 Q239 M243L232-I241 CarbonylContact C-O 3.53Å; L232-I241 VanDerWaalsContact CA-O 3.23Å; L232-I241 WeakPolarHBondContact CA-O 3.33Å; F233-I241 HydrophobicContact CD2-CG2 4.07Å; F233-I241 PolarHBondContact N-O 2.64Å; T234-I241 HydrophobicContact CG2-CB 3.89Å; T234-I241 HydrophobicContact CG2-CD1 3.87Å; T234-I241 HydrophobicContact CG2-CG1 3.85Å; T234-I241 PolarHBondContact OG1-N 3Å; Q239-I241 PolarHBondContact O-N 3.44Å; I241-M243 PolarHBondContact O-N 2.97Å
242Q98.1Very high97.9Very high117 Ų11765.9 Ų65.955%0.54733%0.329SS..BIsolated β-bridgetrans-61.6133.5177.1-71.4-179.8-54.400111R229 L232 F233 V244R229-Q242 PolarHBondContact O-NE2 2.95Å; L232-Q242 HydrophobicContact CD2-CG 4.32Å; F233-Q242 VanDerWaalsContact CD2-O 3.28Å; F233-Q242 WeakPolarHBondContact CD2-O 3.2Å; Q242-V244 HydrophobicContact CB-CG1 4.39Å; Q242-V244 HydrophobicContact CB-CG2 4.38Å; Q242-V244 PolarHBondContact O-N 2.82Å
243M98.6Very high97.9Very high0 Ų069 Ų690%035%0.345CS..  trans-75.191.5171.1-175.2177-69.900107.9N63 S67 W99 L231 F233 I241 N246N63-M243 WeakPolarHBondContact OD1-CE 3.39Å; S67-M243 VanDerWaalsContact CA-SD 3.52Å; W99-M243 HydrophobicContact CH2-CG 3.92Å; W99-M243 HydrophobicContact CH2-SD 3.39Å; W99-M243 WeakPolarHBondContact CH2-SD 3.48Å; W99-M243 HydrophobicContact CZ2-CB 4.03Å; W99-M243 HydrophobicContact CZ2-CG 3.45Å; W99-M243 VanDerWaalsContact CZ2-CG 3.45Å; W99-M243 HydrophobicContact CZ2-SD 3.52Å; W99-M243 VanDerWaalsContact CZ2-SD 3.52Å; W99-M243 PolarHBondContact NE1-O 2.9Å; L231-M243 HydrophobicContact CB-CB 4.03Å; L231-M243 HydrophobicContact CB-SD 4.31Å; L231-M243 WeakPolarHBondContact O-CB 3.49Å; L231-M243 PolarHBondContact O-N 2.83Å; F233-M243 HydrophobicContact CD1-CB 4.1Å; F233-M243 HydrophobicContact CD1-CE 3.82Å; F233-M243 HydrophobicContact CD1-CG 3.78Å; F233-M243 HydrophobicContact CD2-CB 4.39Å; F233-M243 HydrophobicContact CE1-CB 4.24Å; F233-M243 HydrophobicContact CE1-CE 4.26Å; F233-M243 HydrophobicContact CE1-CG 3.56Å; F233-M243 HydrophobicContact CE2-CB 4.5Å; F233-M243 HydrophobicContact CE2-CG 4.48Å; F233-M243 HydrophobicContact CG-CB 4.2Å; F233-M243 HydrophobicContact CG-CG 4.37Å; F233-M243 HydrophobicContact CZ-CB 4.43Å; F233-M243 HydrophobicContact CZ-CG 3.94Å; I241-M243 PolarHBondContact O-N 2.97Å; M243-N246 HydrophobicContact CG-CB 4.43Å
244V98.4Very high97.8Very high25 Ų2573.2 Ų73.215%0.15236%0.36CS..  trans-143.2153.3175.9-67.20000109.5T101 R229 Q242 N246T101-V244 WeakPolarHBondContact OG1-CB 3.04Å; T101-V244 VanDerWaalsContact OG1-CG2 3.31Å; T101-V244 WeakPolarHBondContact OG1-CG2 3.15Å; R229-V244 HydrophobicContact CB-CG1 4.07Å; R229-V244 HydrophobicContact CG-CG1 3.94Å; Q242-V244 HydrophobicContact CB-CG1 4.39Å; Q242-V244 HydrophobicContact CB-CG2 4.38Å; Q242-V244 PolarHBondContact O-N 2.82Å; V244-N246 PolarHBondContact O-N 2.93Å
245N98.6Very high97.8Very high53 Ų5375.9 Ų75.928%0.28339%0.391SS..  trans5737.6-172.7-49.1-45.2000112.2W99 G100 T101 Q105 F247W99-N245 WeakPolarHBondContact O-CA 3.19Å; W99-N245 PolarHBondContact O-N 3.2Å; G100-N245 WeakPolarHBondContact CA-OD1 3.48Å; T101-N245 PolarHBondContact N-OD1 3.31Å; T101-N245 PolarHBondContact OG1-ND2 3.22Å; T101-N245 PolarHBondContact OG1-OD1 2.86Å; Q105-N245 PolarHBondContact NE2-OD1 2.79Å; N245-F247 HydrophobicContact CB-CD1 4.26Å; N245-F247 HydrophobicContact CB-CE1 3.79Å; N245-F247 HydrophobicContact CB-CZ 4.45Å; N245-F247 PolarHBondContact O-N 3.08Å
246N98.8Very high97.8Very high0 Ų076 Ų760%039%0.388CS..  trans-80.641.7177.367.7-37000111.4Y9 H66 F97 H98 W99 F233 M243 V244Y9-N246 HydrophobicContact CD2-CB 3.9Å; Y9-N246 HydrophobicContact CE2-CB 3.84Å; Y9-N246 HydrophobicContact CG-CB 4.37Å; Y9-N246 VanDerWaalsContact CZ-C 3.46Å; Y9-N246 VanDerWaalsContact CZ-O 3.28Å; Y9-N246 PolarHBondContact OH-O 2.57Å; H66-N246 WeakPolarHBondContact O-CB 3.48Å; H66-N246 PolarHBondContact O-ND2 3.45Å; F97-N246 PolarHBondContact O-ND2 3.04Å; H98-N246 PolarHBondContact ND1-O 3.29Å; W99-N246 WeakPolarHBondContact CZ3-ND2 3.37Å; W99-N246 PolarHBondContact N-OD1 3.38Å; W99-N246 PolarHBondContact O-N 2.85Å; W99-N246 PolarHBondContact O-OD1 3.15Å; W99-N246 VanDerWaalsContact O-OD1 3.06Å; F233-N246 HydrophobicContact CE1-CB 3.95Å; F233-N246 HydrophobicContact CZ-CB 3.72Å; M243-N246 HydrophobicContact CG-CB 4.43Å; V244-N246 PolarHBondContact O-N 2.93Å
247F98.8Very high98Very high41 Ų4173.9 Ų73.918%0.1838%0.383CS..  trans-127.2143.8-174.264.8-99.3000111H98 Q105 E108 N245H98-F247 HydrophobicContact CB-CB 4.05Å; Q105-F247 HydrophobicContact CB-CZ 4.33Å; Q105-F247 HydrophobicContact CG-CE1 4.45Å; Q105-F247 HydrophobicContact CG-CZ 4.42Å; E108-F247 HydrophobicContact CG-CB 3.61Å; N245-F247 HydrophobicContact CB-CD1 4.26Å; N245-F247 HydrophobicContact CB-CE1 3.79Å; N245-F247 HydrophobicContact CB-CZ 4.45Å; N245-F247 PolarHBondContact O-N 3.08Å
248R98.8Very high98.1Very high3 Ų366.9 Ų66.91%0.01135%0.352CS..PPolyproline II helixtrans-84.7137.2172.6-164.9-169.3-173.4-172.34.1110P15 W18 A25 Q30 S31 P32 E108 T201P15-R248 HydrophobicContact CB-CG 4.11Å; P15-R248 HydrophobicContact CG-CG 4.47Å; W18-R248 HydrophobicContact CH2-CB 4.39Å; W18-R248 HydrophobicContact CH2-CG 4.45Å; W18-R248 HydrophobicContact CZ3-CB 4.16Å; W18-R248 HydrophobicContact CZ3-CG 3.81Å; A25-R248 PolarHBondContact O-NH2 3.06Å; A25-R248 VanDerWaalsContact O-NH2 3.15Å; Q30-R248 VanDerWaalsContact OE1-NH2 3.1Å; S31-R248 WeakPolarHBondContact O-CD 3.49Å; S31-R248 PolarHBondContact O-NH1 2.64Å; P32-R248 VanDerWaalsContact CG-O 3.28Å; P32-R248 WeakPolarHBondContact CG-O 3.28Å; E108-R248 VanDerWaalsContact OE1-CB 3.22Å; E108-R248 WeakPolarHBondContact OE1-CB 3.47Å; E108-R248 PolarHBondContact OE1-N 3.34Å; T201-R248 WeakPolarHBondContact O-CD 3.23Å
249P98.7Very high98.3Very high62 Ų6266.3 Ų66.340%0.40334%0.343SS..PPolyproline II helixtrans-64.3158.7174.1-22.933.7000113.4Q251P249-Q251 PolarHBondContact O-N 2.9Å; P249-Q251 PolarHBondContact O-NE2 2.95Å
250P98.8Very high98.4Very high60 Ų6058.2 Ų58.239%0.3931%0.306SS..PPolyproline II helixtrans-51.3134.5170.4-29.637000113.4T110T110-P250 HydrophobicContact CG2-CG 4.18Å
251Q98.9Very high98.4Very high42 Ų4251.5 Ų51.520%0.19629%0.285CS..PPolyproline II helixtrans-101.9158.2-179.9-57-60.4-62.100111Q30 P32 P249 L253Q30-Q251 HydrophobicContact CB-CB 3.91Å; Q30-Q251 HydrophobicContact CB-CG 4Å; P32-Q251 WeakPolarHBondContact O-CB 3.38Å; P32-Q251 PolarHBondContact O-N 2.99Å; P249-Q251 PolarHBondContact O-N 2.9Å; P249-Q251 PolarHBondContact O-NE2 2.95Å; Q251-L253 PolarHBondContact O-N 2.93Å
252P98.6Very high98.4Very high78 Ų7848.1 Ų48.151%0.50627%0.267SS..PPolyproline II helixtrans-57.9132.9-179.8-27.336.6000113.5R254 R256P252-R254 VanDerWaalsContact C-N 3.3Å; P252-R254 HydrophobicContact CB-CG 4.02Å; P252-R254 PolarHBondContact O-N 3.48Å; P252-R256 PolarHBondContact O-NH2 3.17Å
253L98.4Very high98.2Very high72 Ų7249.8 Ų49.838%0.37727%0.272SS..  trans-65.3-30.9-179.5-173.363.9000113.1I33 Q251 G255 R256 V258I33-L253 HydrophobicContact CD1-CD1 3.73Å; I33-L253 HydrophobicContact CG2-CD1 4.46Å; Q251-L253 PolarHBondContact O-N 2.93Å; L253-G255 VanDerWaalsContact C-N 3.29Å; L253-G255 PolarHBondContact O-N 2.92Å; L253-R256 HydrophobicContact CD1-CB 3.99Å; L253-R256 WeakPolarHBondContact CD2-O 3.26Å; L253-R256 HydrophobicContact CG-CB 4.37Å; L253-R256 WeakPolarHBondContact CG-O 3.27Å; L253-R256 WeakPolarHBondContact O-CB 3.36Å; L253-R256 WeakPolarHBondContact O-CG 3.33Å; L253-R256 PolarHBondContact O-N 2.99Å; L253-R256 VanDerWaalsContact O-N 3.13Å; L253-R256 PolarHBondContact O-NE 3.31Å; L253-V258 HydrophobicContact CD1-CG2 4.16Å
254R97.7Very high97Very high124 Ų12456.6 Ų56.647%0.46833%0.329SS..THydrogen-bonded Turntrans48.544.7177.2-67.8-174.5174.5-16614.8114.3Q26 G27 N28 P252 R256Q26-R254 VanDerWaalsContact O-CZ 3.24Å; Q26-R254 PolarHBondContact O-NH1 2.94Å; Q26-R254 PolarHBondContact O-NH2 3.25Å; G27-R254 VanDerWaalsContact O-CZ 3.25Å; G27-R254 PolarHBondContact O-NH1 2.75Å; G27-R254 VanDerWaalsContact O-NH1 3.16Å; N28-R254 WeakPolarHBondContact O-CB 3.31Å; N28-R254 PolarHBondContact OD1-NH1 2.73Å; P252-R254 VanDerWaalsContact C-N 3.3Å; P252-R254 HydrophobicContact CB-CG 4.02Å; P252-R254 PolarHBondContact O-N 3.48Å; R254-R256 PolarHBondContact O-N 3.19Å
255G96.8Very high97Very high73 Ų7358.2 Ų58.275%0.75334%0.337SS*.THydrogen-bonded Turntrans74.13.3175.400000115.3L253L253-G255 VanDerWaalsContact C-N 3.29Å; L253-G255 PolarHBondContact O-N 2.92Å
256R98.4Very high96.9Very high28 Ų2858.5 Ų58.511%0.10634%0.34CS..PPolyproline II helixtrans-61.6144.6171-68.3174.7-74.4171.4-4110.5R29 Q30 P197 P252 L253 R254R29-R256 PolarHBondContact O-NH1 3.16Å; Q30-R256 VanDerWaalsContact O-CZ 3.31Å; Q30-R256 PolarHBondContact O-NH1 3.09Å; Q30-R256 PolarHBondContact O-NH2 3.01Å; P197-R256 VanDerWaalsContact O-CD 3.25Å; P197-R256 WeakPolarHBondContact O-CD 3.17Å; P197-R256 PolarHBondContact O-NH1 3.39Å; P197-R256 VanDerWaalsContact O-NH1 3.16Å; P252-R256 PolarHBondContact O-NH2 3.17Å; L253-R256 HydrophobicContact CD1-CB 3.99Å; L253-R256 WeakPolarHBondContact CD2-O 3.26Å; L253-R256 HydrophobicContact CG-CB 4.37Å; L253-R256 WeakPolarHBondContact CG-O 3.27Å; L253-R256 WeakPolarHBondContact O-CB 3.36Å; L253-R256 WeakPolarHBondContact O-CG 3.33Å; L253-R256 PolarHBondContact O-N 2.99Å; L253-R256 VanDerWaalsContact O-N 3.13Å; L253-R256 PolarHBondContact O-NE 3.31Å; R254-R256 PolarHBondContact O-N 3.19Å
257V98.4Very high96.8Very high85 Ų8561.7 Ų61.752%0.51536%0.359SS..PPolyproline II helixtrans-94.6127.1174.5-179.80000108.9V41 R259V41-V257 HydrophobicContact CB-CG1 4.15Å; V41-V257 HydrophobicContact CG2-CG1 3.73Å; V257-R259 HydrophobicContact CG1-CG 4.26Å
258V98.8Very high96.7Very high13 Ų1362.9 Ų62.98%0.07937%0.37CS..PPolyproline II helixtrans-89.5122.1166.9-176.70000107.7I33 I35 A40 V41 W194 L253I33-V258 HydrophobicContact CD1-CG2 3.6Å; I35-V258 HydrophobicContact CG2-CG1 4.34Å; A40-V258 WeakPolarHBondContact CA-O 3.35Å; A40-V258 HydrophobicContact CB-CG1 4.44Å; V41-V258 PolarHBondContact N-O 2.87Å; W194-V258 HydrophobicContact CB-CG1 3.86Å; W194-V258 HydrophobicContact CG-CG1 4.14Å; L253-V258 HydrophobicContact CD1-CG2 4.16Å
259R98.8Very high96.5Very high79 Ų7966.7 Ų66.730%0.29839%0.392SS..EExtended strand (participates in β ladder)trans-98.5149.7176.3-58.3-175.6-67.1165-7.5110.2V41 D43 L46 W194 T195 V257V41-R259 CarbonylContact O-C 3.56Å; V41-R259 VanDerWaalsContact O-CA 3.25Å; V41-R259 WeakPolarHBondContact O-CA 3.21Å; D43-R259 HydrophobicContact CB-CB 4.2Å; D43-R259 HydrophobicContact CB-CG 4.47Å; D43-R259 VanDerWaalsContact OD2-CD 3.29Å; D43-R259 WeakPolarHBondContact OD2-CD 3.22Å; D43-R259 IonicContact OD2-CZ 3.9Å; D43-R259 IonicContact OD2-NE 3.26Å; D43-R259 IonicContact OD2-NH1 3.46Å; D43-R259 PolarHBondContact OD2-NH1 3.07Å; L46-R259 HydrophobicContact CD1-CB 4.15Å; W194-R259 CarbonylContact C-O 3.55Å; W194-R259 WeakPolarHBondContact CA-O 3.21Å; T195-R259 HydrophobicContact CG2-CB 3.95Å; T195-R259 PolarHBondContact N-O 3.49Å; T195-R259 PolarHBondContact O-N 2.94Å; V257-R259 HydrophobicContact CG1-CG 4.26Å
260A98.7Very high96.4Very high4 Ų467 Ų673%0.03339%0.391CS..EExtended strand (participates in β ladder)trans-121.4141.3176.400000110.7A40 V41 D43 Y193 F262A40-A260 HydrophobicContact CB-CB 4.19Å; V41-A260 PolarHBondContact O-N 2.64Å; D43-A260 PolarHBondContact N-O 2.73Å; Y193-A260 WeakPolarHBondContact O-CA 3.17Å; A260-F262 HydrophobicContact CB-CD1 4.3Å; A260-F262 HydrophobicContact CB-CE1 4.14Å; A260-F262 HydrophobicContact CB-CZ 4.36Å; A260-F262 PolarHBondContact O-N 2.73Å
261S98.4Very high96.2Very high29 Ų2967.5 Ų67.520%0.20339%0.392CS..SBendtrans-78.4-5174.369.60000113.7D192 Y193D192-S261 WeakPolarHBondContact CA-OG 3.31Å; Y193-S261 PolarHBondContact N-OG 2.86Å; Y193-S261 PolarHBondContact O-N 3.13Å; Y193-S261 PolarHBondContact O-OG 2.92Å
262F97.7Very high96Very high23 Ų2369.5 Ų69.510%0.10141%0.407CS..SBendtrans-133.5156.7-173.159.9-85.6000110.8Y42 D192 W194 K215 A260Y42-F262 WeakPolarHBondContact CD2-O 3.27Å; D192-F262 HydrophobicContact CB-CB 4.46Å; D192-F262 HydrophobicContact CB-CD1 3.68Å; D192-F262 HydrophobicContact CB-CE1 4.28Å; D192-F262 HydrophobicContact CB-CG 4.27Å; W194-F262 HydrophobicContact CD2-CE1 4.36Å; W194-F262 HydrophobicContact CD2-CZ 4.21Å; W194-F262 AromaticContact CE2-CZ 3.54Å; W194-F262 HydrophobicContact CH2-CZ 4.15Å; W194-F262 HydrophobicContact CZ2-CE1 4.42Å; W194-F262 HydrophobicContact CZ2-CE2 4.36Å; W194-F262 AromaticContact CZ2-CZ 3.53Å; W194-F262 HydrophobicContact CZ2-CZ 3.53Å; W194-F262 AromaticContact NE1-CZ 3.74Å; K215-F262 HydrophobicContact CB-CE1 4Å; K215-F262 HydrophobicContact CB-CZ 4.2Å; K215-F262 HydrophobicContact CD-CD1 4.2Å; K215-F262 HydrophobicContact CD-CD2 4.08Å; K215-F262 HydrophobicContact CD-CE1 3.8Å; K215-F262 HydrophobicContact CD-CE2 3.67Å; K215-F262 HydrophobicContact CD-CG 4.33Å; K215-F262 HydrophobicContact CD-CZ 3.5Å; K215-F262 VanDerWaalsContact CD-CZ 3.5Å; K215-F262 HydrophobicContact CG-CE1 4.13Å; K215-F262 HydrophobicContact CG-CE2 4.42Å; K215-F262 HydrophobicContact CG-CZ 3.84Å; A260-F262 HydrophobicContact CB-CD1 4.3Å; A260-F262 HydrophobicContact CB-CE1 4.14Å; A260-F262 HydrophobicContact CB-CZ 4.36Å; A260-F262 PolarHBondContact O-N 2.73Å
263K93.2Very high95.8Very high151 Ų15168.8 Ų68.866%0.65740%0.398SS*.  trans-79.2135.6170.7-66.6-178.3-179.6-179.50109.2Y42Y42-K263 HydrophobicContact CD1-CD 4.41Å; Y42-K263 HydrophobicContact CD1-CG 3.65Å; Y42-K263 HydrophobicContact CD2-CG 4.16Å; Y42-K263 HydrophobicContact CE1-CD 4.23Å; Y42-K263 VanDerWaalsContact CE1-CE 3.43Å; Y42-K263 HydrophobicContact CE1-CG 3.73Å; Y42-K263 HydrophobicContact CE2-CG 4.23Å; Y42-K263 HydrophobicContact CG-CG 3.86Å
264A74Confident95.5Very high144 Ų14468.5 Ų68.5100%1.1940%0.4SS*.  trans-62.20172.500000111.4

Retrieved 264 of 264 residues in 165.6 ms (Link to these results)

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