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NADPH-dependent 7-cyano-7-deazaguanine reductase

Catalyzes the NADPH-dependent reduction of 7-cyano-7-deazaguanine (preQ0) to 7-aminomethyl-7-deazaguanine (preQ1).

AlphaFold DB (Q2G081), UniProt , Accession Q99VP5, Species STAAM (Staphylococcus aureus (strain Mu50 / ATCC 700699)), Gene queF, Length 166 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M37.8Very low67.3Low214 Ų214114.6 Ų114.6100%1.05461%0.607SS**  0109.80-72.8-173-90.100107.9H3M1-H3 PolarHBondContact O-N 2.64Å; M1-H3 PolarHBondContact O-ND1 3.29Å; M1-H3 VanDerWaalsContact O-ND1 3.11Å
2A48.7Very low68Low111 Ų111114.8 Ų114.892%0.91761%0.608SS**  trans-68.7103.3174.300000107.9
3H61.2Low68.7Low141 Ų141107.5 Ų107.565%0.65357%0.569SS**  trans-75.5127.7171.6-74.652.3000107M1M1-H3 PolarHBondContact O-N 2.64Å; M1-H3 PolarHBondContact O-ND1 3.29Å; M1-H3 VanDerWaalsContact O-ND1 3.11Å
4G72.2Confident69.4Low57 Ų57106.5 Ų106.559%0.58857%0.569SS**  trans-58.5177.9174.200000112.1Q6 K38G4-Q6 PolarHBondContact O-N 3.04Å; G4-K38 PolarHBondContact O-NZ 2.97Å
5R78.3Confident69.8Low86 Ų86101.8 Ų101.833%0.32554%0.544SS..  trans-65131.5169.9-68-170.6175.2-100.7-7.3109.7E9 L10 F35 D36 K38R5-E9 VanDerWaalsContact CA-OE2 3.28Å; R5-E9 WeakPolarHBondContact CA-OE2 3.33Å; R5-L10 HydrophobicContact CB-CD1 4.4Å; R5-F35 VanDerWaalsContact CZ-CE2 3.4Å; R5-D36 VanDerWaalsContact CZ-O 3.25Å; R5-D36 PolarHBondContact NH1-O 2.57Å; R5-D36 PolarHBondContact NH2-O 3.01Å; R5-K38 HydrophobicContact CG-CD 4.33Å
6Q74.8Confident70Confident116 Ų116100.9 Ų100.954%0.54254%0.539SS..  trans-83.4156.5170.2-65.5-173.360.500108.9G4 D8 E9G4-Q6 PolarHBondContact O-N 3.04Å; Q6-D8 WeakPolarHBondContact CB-OD1 3.21Å; Q6-D8 PolarHBondContact O-N 3.11Å; Q6-E9 HydrophobicContact CB-CG 4.48Å; Q6-E9 PolarHBondContact N-OE2 3.24Å; Q6-E9 WeakPolarHBondContact O-CB 3.3Å; Q6-E9 PolarHBondContact O-N 3.29Å
7Q70.2Confident69.8Low177 Ų17799.1 Ų99.183%0.82755%0.55SS*.G310 helixtrans-69.7-25.3-170.5-152.4166.81100112.4E9 L10Q7-E9 VanDerWaalsContact C-N 3.35Å; Q7-L10 PolarHBondContact O-N 3.03Å
8D74.6Confident69.9Low90 Ų9097.6 Ų97.648%0.48154%0.54SS..G310 helixtrans-67.2-32.2173.159.7-31.6000113.2Q6 L10 Q11Q6-D8 WeakPolarHBondContact CB-OD1 3.21Å; Q6-D8 PolarHBondContact O-N 3.11Å; D8-L10 PolarHBondContact O-N 3.48Å; D8-Q11 VanDerWaalsContact O-CG 3.25Å; D8-Q11 WeakPolarHBondContact O-CG 3.28Å; D8-Q11 PolarHBondContact O-N 2.79Å; D8-Q11 PolarHBondContact O-NE2 3.46Å
9E74.8Confident70Confident73 Ų73102 Ų10234%0.34156%0.556SS.*G310 helixtrans-75.2-2.5176.2-58.5170.9132.700113.4R5 Q6 Q7 K38R5-E9 VanDerWaalsContact CA-OE2 3.28Å; R5-E9 WeakPolarHBondContact CA-OE2 3.33Å; Q6-E9 HydrophobicContact CB-CG 4.48Å; Q6-E9 PolarHBondContact N-OE2 3.24Å; Q6-E9 WeakPolarHBondContact O-CB 3.3Å; Q6-E9 PolarHBondContact O-N 3.29Å; Q7-E9 VanDerWaalsContact C-N 3.35Å; E9-K38 WeakPolarHBondContact OE1-CE 3.4Å; E9-K38 IonicContact OE1-NZ 2.73Å; E9-K38 PolarHBondContact OE1-NZ 3.26Å; E9-K38 WeakPolarHBondContact OE2-CE 3.37Å; E9-K38 IonicContact OE2-NZ 2.88Å; E9-K38 PolarHBondContact OE2-NZ 3.15Å
10L76.3Confident69.9Low52 Ų52103.6 Ų103.627%0.27257%0.565SS.*G310 helixtrans-118.912.3179.9-59.5173.4000111.8R5 Q7 D8 D12 I13R5-L10 HydrophobicContact CB-CD1 4.4Å; Q7-L10 PolarHBondContact O-N 3.03Å; D8-L10 PolarHBondContact O-N 3.48Å; L10-D12 PolarHBondContact O-N 2.91Å; L10-I13 HydrophobicContact CB-CD1 4.34Å; L10-I13 HydrophobicContact CD2-CD1 3.47Å; L10-I13 VanDerWaalsContact CD2-CD1 3.47Å; L10-I13 HydrophobicContact CG-CD1 4.49Å; L10-I13 WeakPolarHBondContact O-CB 3.3Å; L10-I13 PolarHBondContact O-N 3.28Å
11Q71.2Confident69.8Low144 Ų144101.2 Ų101.267%0.67355%0.551SS**THydrogen-bonded Turntrans-58.4-30.9-176.5-76176.934.900113.5D8 I13D8-Q11 VanDerWaalsContact O-CG 3.25Å; D8-Q11 WeakPolarHBondContact O-CG 3.28Å; D8-Q11 PolarHBondContact O-N 2.79Å; D8-Q11 PolarHBondContact O-NE2 3.46Å; Q11-I13 VanDerWaalsContact C-N 3.26Å; Q11-I13 PolarHBondContact O-N 3.03Å
12D75.4Confident71.5Confident116 Ų11697 Ų9762%0.6254%0.537SS*.THydrogen-bonded Turntrans-79.8-8179.1-60.3-27000113.1L10L10-D12 PolarHBondContact O-N 2.91Å
13I77.1Confident72.9Confident21 Ų2196.2 Ų96.211%0.10851%0.511CS..  trans-95.5105.4178.1-65.6164.8000108.7L10 Q11 L16 E33 F35 E80L10-I13 HydrophobicContact CB-CD1 4.34Å; L10-I13 HydrophobicContact CD2-CD1 3.47Å; L10-I13 VanDerWaalsContact CD2-CD1 3.47Å; L10-I13 HydrophobicContact CG-CD1 4.49Å; L10-I13 WeakPolarHBondContact O-CB 3.3Å; L10-I13 PolarHBondContact O-N 3.28Å; Q11-I13 VanDerWaalsContact C-N 3.26Å; Q11-I13 PolarHBondContact O-N 3.03Å; I13-L16 HydrophobicContact CG2-CB 3.25Å; I13-L16 HydrophobicContact CG2-CD2 4.35Å; I13-L16 HydrophobicContact CG2-CG 4.44Å; I13-E33 WeakPolarHBondContact CA-OE2 3.42Å; I13-E33 WeakPolarHBondContact CG2-OE2 3.29Å; I13-F35 HydrophobicContact CD1-CB 3.67Å; I13-F35 HydrophobicContact CD1-CD1 3.74Å; I13-F35 HydrophobicContact CD1-CG 4.01Å; I13-F35 HydrophobicContact CG1-CB 4.38Å; I13-E80 HydrophobicContact CD1-CB 4.42Å; I13-E80 HydrophobicContact CD1-CG 3.85Å; I13-E80 HydrophobicContact CG1-CB 4.38Å; I13-E80 HydrophobicContact CG1-CG 4.03Å; I13-E80 HydrophobicContact CG2-CG 3.78Å
14T78.9Confident73.8Confident93 Ų9392.2 Ų92.257%0.57150%0.495SS*.  trans-99.1-23.2-178.473.80000112.2E33T14-E33 WeakPolarHBondContact CB-OE1 3.42Å; T14-E33 VanDerWaalsContact N-CD 3.34Å; T14-E33 PolarHBondContact N-OE1 3.04Å; T14-E33 PolarHBondContact N-OE2 2.83Å; T14-E33 PolarHBondContact OG1-OE1 2.93Å
15L75.7Confident74.4Confident36 Ų3693.1 Ų93.119%0.18848%0.483CS..SBendtrans-82.8-38.8-175.9-64.8167.9000111.2G17 N18 V31 E33 K82 L86L15-G17 PolarHBondContact O-N 3.42Å; L15-N18 VanDerWaalsContact O-CB 3.31Å; L15-N18 WeakPolarHBondContact O-CB 3.48Å; L15-N18 PolarHBondContact O-N 2.57Å; L15-N18 VanDerWaalsContact O-N 3.09Å; L15-V31 VanDerWaalsContact CD1-O 3.26Å; L15-V31 WeakPolarHBondContact CD1-O 3.37Å; L15-E33 HydrophobicContact CD1-CG 4.15Å; L15-E33 PolarHBondContact N-OE1 3.43Å; L15-E33 PolarHBondContact N-OE2 3.45Å; L15-E33 VanDerWaalsContact N-OE2 3.11Å; L15-K82 HydrophobicContact CB-CD 4.39Å; L15-K82 WeakPolarHBondContact O-CD 3.25Å; L15-K82 VanDerWaalsContact O-CE 3.28Å; L15-K82 WeakPolarHBondContact O-CE 3.09Å; L15-K82 PolarHBondContact O-NZ 3.33Å; L15-L86 HydrophobicContact CB-CD1 4.44Å; L15-L86 HydrophobicContact CD1-CD1 3.88Å; L15-L86 HydrophobicContact CD2-CD1 3.89Å; L15-L86 HydrophobicContact CG-CD1 4.29Å
16L72.5Confident74.8Confident88 Ų8893.9 Ų93.946%0.46149%0.493SS..THydrogen-bonded Turntrans-63.7125.5-174.9-167.459.8000111.8I13 N18 E80 K82I13-L16 HydrophobicContact CG2-CB 3.25Å; I13-L16 HydrophobicContact CG2-CD2 4.35Å; I13-L16 HydrophobicContact CG2-CG 4.44Å; L16-N18 PolarHBondContact O-N 3.17Å; L16-E80 HydrophobicContact CB-CG 4.47Å; L16-E80 WeakPolarHBondContact CD1-OE1 3.49Å; L16-E80 HydrophobicContact CD2-CG 4.39Å; L16-K82 HydrophobicContact CD1-CB 4.17Å
17G67.6Low75.7Confident70 Ų7091.7 Ų91.772%0.72248%0.481SS*.THydrogen-bonded Turntrans82.2-12.6-176.900000115.3L15L15-G17 PolarHBondContact O-N 3.42Å
18N71.5Confident76.7Confident72 Ų7287.2 Ų87.239%0.38546%0.456SS..  trans-66.6133.1174.1-166.5-16.9000110.8L15 L16 D20 K82L15-N18 VanDerWaalsContact O-CB 3.31Å; L15-N18 WeakPolarHBondContact O-CB 3.48Å; L15-N18 PolarHBondContact O-N 2.57Å; L15-N18 VanDerWaalsContact O-N 3.09Å; L16-N18 PolarHBondContact O-N 3.17Å; N18-D20 PolarHBondContact OD1-N 2.76Å; N18-K82 PolarHBondContact O-NZ 3.18Å
19Q71.1Confident77.6Confident181 Ų18185.1 Ų85.185%0.84645%0.448SS*.SBendtrans-88.5-20.7177.9-67.7-167-9.300112.9N21Q19-N21 VanDerWaalsContact C-N 3.3Å; Q19-N21 PolarHBondContact O-N 3.05Å
20D69.1Low78.6Confident134 Ų13486.6 Ų86.672%0.71746%0.458SS*.  trans-81.175.5177.9-71.1-31000110.6N18 T22N18-D20 PolarHBondContact OD1-N 2.76Å; D20-T22 PolarHBondContact O-N 2.78Å
21N68Low79.4Confident53 Ų5385.5 Ų85.528%0.28345%0.453SS..  trans-80.796.8175.5-68.9-32.7000110.2Q19 Y23 K82Q19-N21 VanDerWaalsContact C-N 3.3Å; Q19-N21 PolarHBondContact O-N 3.05Å; N21-Y23 HydrophobicContact CB-CD2 4.38Å; N21-Y23 HydrophobicContact CB-CE2 3.72Å; N21-Y23 WeakPolarHBondContact O-CD2 3.42Å; N21-Y23 PolarHBondContact O-N 3.25Å; N21-K82 WeakPolarHBondContact OD1-CE 3.28Å; N21-K82 PolarHBondContact OD1-NZ 3.35Å
22T73.2Confident80.6Confident125 Ų12579.5 Ų79.577%0.76743%0.425SS*.  trans-79.5108.2165.8-53.50000108.7D20 N24D20-T22 PolarHBondContact O-N 2.78Å; T22-N24 PolarHBondContact O-N 3.45Å
23Y76.8Confident81.6Confident95 Ų9575.1 Ų75.137%0.37340%0.401SS..  trans-84108.9174.3-64.6-76.7000109.3N21 L86 F89N21-Y23 HydrophobicContact CB-CD2 4.38Å; N21-Y23 HydrophobicContact CB-CE2 3.72Å; N21-Y23 WeakPolarHBondContact O-CD2 3.42Å; N21-Y23 PolarHBondContact O-N 3.25Å; Y23-L86 HydrophobicContact CD1-CD2 3.8Å; Y23-L86 HydrophobicContact CE1-CD2 3.74Å; Y23-F89 AromaticContact CD1-CD2 3.63Å; Y23-F89 HydrophobicContact CD1-CD2 3.63Å; Y23-F89 HydrophobicContact CD1-CE2 4.2Å; Y23-F89 AromaticContact CE1-CD2 3.58Å; Y23-F89 HydrophobicContact CE1-CD2 3.58Å; Y23-F89 AromaticContact CE1-CE2 3.73Å; Y23-F89 HydrophobicContact CE1-CE2 3.73Å
24N80.4Confident82.5Confident58 Ų5875 Ų7531%0.3140%0.402SS..  trans-93.2138166.3-161.9-35.1000108.3T22 D26 R28T22-N24 PolarHBondContact O-N 3.45Å; N24-D26 PolarHBondContact OD1-N 3.12Å; N24-R28 HydrophobicContact CB-CG 4.28Å; N24-R28 PolarHBondContact ND2-NH1 3.38Å
25F84.2Confident83.3Confident75 Ų7572.2 Ų72.233%0.32938%0.382SS..  trans-111.50.8-177.5-59.3-56.3000113S90 R92 N93F25-S90 CarbonylContact C-O 3.58Å; F25-R92 HydrophobicContact CB-CB 4.28Å; F25-R92 HydrophobicContact CD1-CB 3.81Å; F25-R92 HydrophobicContact CD1-CG 4.19Å; F25-R92 HydrophobicContact CG-CB 4.37Å; F25-N93 HydrophobicContact CB-CB 4.14Å; F25-N93 VanDerWaalsContact CB-ND2 3.26Å; F25-N93 WeakPolarHBondContact CB-ND2 3.16Å; F25-N93 VanDerWaalsContact O-CB 3.32Å; F25-N93 WeakPolarHBondContact O-CB 3.49Å; F25-N93 PolarHBondContact O-N 3.26Å
26D87.4Confident84.3Confident102 Ų10274.3 Ų74.355%0.54539%0.394SS..SBendtrans-88.1151.3164.6-58.3-41.5000108.9N24 R28 S90N24-D26 PolarHBondContact OD1-N 3.12Å; D26-R28 VanDerWaalsContact O-CG 3.25Å; D26-R28 WeakPolarHBondContact O-CG 3.34Å; D26-R28 PolarHBondContact O-N 3.15Å; D26-S90 CarbonylContact C-O 3.6Å; D26-S90 VanDerWaalsContact O-CB 3.24Å; D26-S90 WeakPolarHBondContact O-CB 3.43Å
27Y92.9Very high85.4Confident71 Ų7170.2 Ų70.228%0.27837%0.372SS..  trans-56.2123.7-177.1173.1-111.7000112.4P29 Y87 S90 F91 I104 D108Y27-P29 HydrophobicContact CD1-CG 4.48Å; Y27-P29 HydrophobicContact CE1-CG 3.76Å; Y27-Y87 HydrophobicContact CE2-CE2 4.03Å; Y27-S90 WeakPolarHBondContact CA-O 3.49Å; Y27-S90 PolarHBondContact N-O 3.49Å; Y27-S90 VanDerWaalsContact N-O 3.15Å; Y27-F91 HydrophobicContact CD2-CE1 4.11Å; Y27-F91 HydrophobicContact CD2-CE2 4.05Å; Y27-F91 AromaticContact CD2-CZ 3.75Å; Y27-F91 HydrophobicContact CD2-CZ 3.75Å; Y27-F91 HydrophobicContact CE2-CE1 4.23Å; Y27-F91 HydrophobicContact CE2-CE2 4.12Å; Y27-F91 AromaticContact CE2-CZ 3.62Å; Y27-F91 HydrophobicContact CE2-CZ 3.62Å; Y27-I104 HydrophobicContact CE2-CG2 3.66Å; Y27-I104 VanDerWaalsContact OH-CG2 3.25Å; Y27-I104 WeakPolarHBondContact OH-CG2 3.35Å; Y27-D108 VanDerWaalsContact OH-CG 3.27Å; Y27-D108 PolarHBondContact OH-OD1 2.87Å; Y27-D108 VanDerWaalsContact OH-OD1 3.11Å; Y27-D108 PolarHBondContact OH-OD2 3.33Å
28R92.1Very high86.6Confident83 Ų8370.5 Ų70.531%0.31335%0.354SS..  trans-141.477.3-171.6-73.7-68.5-59.4-75.9-3.3112N24 D26 D30 V31 S90N24-R28 HydrophobicContact CB-CG 4.28Å; N24-R28 PolarHBondContact ND2-NH1 3.38Å; D26-R28 VanDerWaalsContact O-CG 3.25Å; D26-R28 WeakPolarHBondContact O-CG 3.34Å; D26-R28 PolarHBondContact O-N 3.15Å; R28-D30 WeakPolarHBondContact CD-OD1 3.27Å; R28-D30 IonicContact CZ-OD1 3.64Å; R28-D30 IonicContact CZ-OD2 3.33Å; R28-D30 IonicContact NE-OD1 2.74Å; R28-D30 PolarHBondContact NE-OD1 2.96Å; R28-D30 IonicContact NE-OD2 3.19Å; R28-D30 PolarHBondContact NE-OD2 3.3Å; R28-D30 IonicContact NH2-OD1 3.71Å; R28-D30 IonicContact NH2-OD2 2.67Å; R28-D30 PolarHBondContact NH2-OD2 3.03Å; R28-D30 PolarHBondContact O-N 2.94Å; R28-V31 HydrophobicContact CB-CG1 3.96Å; R28-V31 WeakPolarHBondContact O-CG2 3.48Å; R28-V31 PolarHBondContact O-N 2.86Å; R28-S90 PolarHBondContact N-OG 3.31Å; R28-S90 VanDerWaalsContact N-OG 3.08Å
29P94.3Very high87.8Confident46 Ų4671.7 Ų71.730%0.29936%0.357SS..G310 helixtrans-65.3-25.9177.827.3-34.5000112.8Y27 V31 L32 Y87 D108Y27-P29 HydrophobicContact CD1-CG 4.48Å; Y27-P29 HydrophobicContact CE1-CG 3.76Å; P29-V31 PolarHBondContact O-N 3.44Å; P29-V31 VanDerWaalsContact O-N 3.15Å; P29-L32 WeakPolarHBondContact O-CB 3.42Å; P29-L32 WeakPolarHBondContact O-CG 3.41Å; P29-L32 PolarHBondContact O-N 3.46Å; P29-L32 VanDerWaalsContact O-N 3.13Å; P29-Y87 HydrophobicContact CB-CE2 4.16Å; P29-D108 HydrophobicContact CB-CB 4.48Å
30D94.2Very high89Confident104 Ų10468.1 Ų68.156%0.55634%0.34SS*.G310 helixtrans-67.1-12.1-17963.9-62.5000114.6R28R28-D30 WeakPolarHBondContact CD-OD1 3.27Å; R28-D30 IonicContact CZ-OD1 3.64Å; R28-D30 IonicContact CZ-OD2 3.33Å; R28-D30 IonicContact NE-OD1 2.74Å; R28-D30 PolarHBondContact NE-OD1 2.96Å; R28-D30 IonicContact NE-OD2 3.19Å; R28-D30 PolarHBondContact NE-OD2 3.3Å; R28-D30 IonicContact NH2-OD1 3.71Å; R28-D30 IonicContact NH2-OD2 2.67Å; R28-D30 PolarHBondContact NH2-OD2 3.03Å; R28-D30 PolarHBondContact O-N 2.94Å
31V94.3Very high90.3Very high28 Ų2865.7 Ų65.717%0.1735%0.346CS..G310 helixtrans-77.9-12174-55.60000112.7L15 R28 P29 E33 S83 L86L15-V31 VanDerWaalsContact CD1-O 3.26Å; L15-V31 WeakPolarHBondContact CD1-O 3.37Å; R28-V31 HydrophobicContact CB-CG1 3.96Å; R28-V31 WeakPolarHBondContact O-CG2 3.48Å; R28-V31 PolarHBondContact O-N 2.86Å; P29-V31 PolarHBondContact O-N 3.44Å; P29-V31 VanDerWaalsContact O-N 3.15Å; V31-E33 PolarHBondContact O-N 2.85Å; V31-S83 VanDerWaalsContact O-CB 3.28Å; V31-S83 WeakPolarHBondContact O-CB 3.27Å; V31-L86 HydrophobicContact CG2-CB 4.19Å
32L96.3Very high91.7Very high18 Ų1870.7 Ų70.79%0.09436%0.361CS..  trans-67.7127.3178.9-75.3170.4000110.8P29 V79 L84 Y87 D108 L109 L112P29-L32 WeakPolarHBondContact O-CB 3.42Å; P29-L32 WeakPolarHBondContact O-CG 3.41Å; P29-L32 PolarHBondContact O-N 3.46Å; P29-L32 VanDerWaalsContact O-N 3.13Å; L32-V79 HydrophobicContact CD2-CG2 4Å; L32-L84 HydrophobicContact CD2-CD1 4.41Å; L32-Y87 HydrophobicContact CD1-CD1 4.37Å; L32-Y87 HydrophobicContact CD1-CD2 3.88Å; L32-Y87 HydrophobicContact CD1-CE2 4.05Å; L32-Y87 HydrophobicContact CD1-CG 4.03Å; L32-Y87 HydrophobicContact CD2-CD1 4.06Å; L32-Y87 HydrophobicContact CD2-CD2 4.37Å; L32-Y87 HydrophobicContact CD2-CG 3.75Å; L32-Y87 HydrophobicContact CG-CD1 4.44Å; L32-Y87 HydrophobicContact CG-CD2 3.92Å; L32-Y87 HydrophobicContact CG-CG 3.82Å; L32-D108 HydrophobicContact CD1-CB 3.95Å; L32-L109 HydrophobicContact CD1-CD2 4.4Å; L32-L109 HydrophobicContact CD2-CD2 4.26Å; L32-L112 HydrophobicContact CB-CD1 4.09Å; L32-L112 HydrophobicContact CB-CD2 3.8Å; L32-L112 HydrophobicContact CB-CG 4.45Å; L32-L112 HydrophobicContact CD1-CD2 4.45Å; L32-L112 HydrophobicContact CD2-CD2 4.35Å; L32-L112 HydrophobicContact CG-CD2 4.43Å
33E96Very high92.9Very high25 Ų2568 Ų6812%0.11734%0.342CS..  trans-116.7151.4176.4-65.4-179.3156.900109.3I13 T14 L15 V31 E80 S83I13-E33 WeakPolarHBondContact CA-OE2 3.42Å; I13-E33 WeakPolarHBondContact CG2-OE2 3.29Å; T14-E33 WeakPolarHBondContact CB-OE1 3.42Å; T14-E33 VanDerWaalsContact N-CD 3.34Å; T14-E33 PolarHBondContact N-OE1 3.04Å; T14-E33 PolarHBondContact N-OE2 2.83Å; T14-E33 PolarHBondContact OG1-OE1 2.93Å; L15-E33 HydrophobicContact CD1-CG 4.15Å; L15-E33 PolarHBondContact N-OE1 3.43Å; L15-E33 PolarHBondContact N-OE2 3.45Å; L15-E33 VanDerWaalsContact N-OE2 3.11Å; V31-E33 PolarHBondContact O-N 2.85Å; E33-E80 HydrophobicContact CB-CB 4.23Å; E33-E80 PolarHBondContact O-N 2.57Å; E33-S83 VanDerWaalsContact N-CB 3.26Å; E33-S83 PolarHBondContact N-OG 2.95Å; E33-S83 PolarHBondContact O-OG 3.1Å
34S96.2Very high93.9Very high18 Ų1866.2 Ų66.213%0.12634%0.335CS..EExtended strand (participates in β ladder)trans-134.4159175.369.50000112.2M78S34-M78 CarbonylContact C-O 3.54Å; S34-M78 WeakPolarHBondContact CA-O 3.28Å; S34-M78 VanDerWaalsContact CB-O 3.28Å; S34-M78 WeakPolarHBondContact CB-O 3.13Å
35F95.4Very high94.8Very high35 Ų3568.1 Ų68.115%0.15434%0.341CS..EExtended strand (participates in β ladder)trans-135.3162.5177.559.8-95.3000111.1R5 I13 N37 K77 M78 E80R5-F35 VanDerWaalsContact CZ-CE2 3.4Å; I13-F35 HydrophobicContact CD1-CB 3.67Å; I13-F35 HydrophobicContact CD1-CD1 3.74Å; I13-F35 HydrophobicContact CD1-CG 4.01Å; I13-F35 HydrophobicContact CG1-CB 4.38Å; F35-N37 PolarHBondContact O-N 3.21Å; F35-K77 CarbonylContact O-C 3.53Å; F35-K77 WeakPolarHBondContact O-CA 3.49Å; F35-M78 WeakPolarHBondContact CD1-O 3.44Å; F35-M78 HydrophobicContact CD2-CB 3.98Å; F35-M78 HydrophobicContact CE1-CB 4.15Å; F35-M78 HydrophobicContact CE2-CB 3.54Å; F35-M78 HydrophobicContact CE2-CE 4.28Å; F35-M78 HydrophobicContact CE2-CG 4.08Å; F35-M78 HydrophobicContact CE2-SD 3.67Å; F35-M78 HydrophobicContact CG-CB 4.5Å; F35-M78 HydrophobicContact CZ-CB 3.65Å; F35-M78 HydrophobicContact CZ-CE 4.27Å; F35-M78 HydrophobicContact CZ-SD 4.23Å; F35-M78 PolarHBondContact N-O 2.84Å; F35-M78 PolarHBondContact O-N 2.65Å; F35-E80 HydrophobicContact CD1-CB 4.09Å; F35-E80 HydrophobicContact CD1-CG 4.37Å; F35-E80 HydrophobicContact CE1-CB 4.28Å
36D95.8Very high95.4Very high80 Ų8066.1 Ų66.143%0.42834%0.335SS..EExtended strand (participates in β ladder)trans-72.8132.9-175-70.1-7.9000112.4R5 K38 V76 K77R5-D36 VanDerWaalsContact CZ-O 3.25Å; R5-D36 PolarHBondContact NH1-O 2.57Å; R5-D36 PolarHBondContact NH2-O 3.01Å; D36-K38 PolarHBondContact O-N 3.37Å; D36-V76 CarbonylContact C-O 3.49Å; D36-V76 WeakPolarHBondContact CA-O 3.38Å; D36-K77 WeakPolarHBondContact OD1-CD 3.4Å; D36-K77 WeakPolarHBondContact OD1-CE 3.28Å; D36-K77 IonicContact OD1-NZ 3.07Å; D36-K77 PolarHBondContact OD1-NZ 3.07Å
37N95.6Very high96Very high2 Ų266.7 Ų66.71%0.01133%0.333CS..  trans-67.7119.8168.8178.31.6000109.6F35 H39 Q40 Y44 N75 V76 M78F35-N37 PolarHBondContact O-N 3.21Å; N37-H39 VanDerWaalsContact C-N 3.34Å; N37-H39 WeakPolarHBondContact OD1-CA 3.19Å; N37-H39 PolarHBondContact OD1-N 2.62Å; N37-Q40 HydrophobicContact CB-CG 4.03Å; N37-Q40 WeakPolarHBondContact O-CG 3Å; N37-Q40 PolarHBondContact O-NE2 3.39Å; N37-Y44 PolarHBondContact ND2-OH 2.73Å; N37-Y44 PolarHBondContact OD1-OH 2.85Å; N37-N75 WeakPolarHBondContact CB-O 3.36Å; N37-N75 PolarHBondContact ND2-O 2.82Å; N37-V76 WeakPolarHBondContact CB-O 3.49Å; N37-V76 PolarHBondContact N-O 3.19Å; N37-M78 HydrophobicContact CB-CG 4.01Å; N37-M78 HydrophobicContact CB-SD 4.16Å
38K94.6Very high96.2Very high75 Ų7565.3 Ų65.333%0.32633%0.328SS..THydrogen-bonded Turntrans-81.2-11.4176.5-72.2-167.8167.5-160.60114.5G4 R5 E9 D36G4-K38 PolarHBondContact O-NZ 2.97Å; R5-K38 HydrophobicContact CG-CD 4.33Å; E9-K38 WeakPolarHBondContact OE1-CE 3.4Å; E9-K38 IonicContact OE1-NZ 2.73Å; E9-K38 PolarHBondContact OE1-NZ 3.26Å; E9-K38 WeakPolarHBondContact OE2-CE 3.37Å; E9-K38 IonicContact OE2-NZ 2.88Å; E9-K38 PolarHBondContact OE2-NZ 3.15Å; D36-K38 PolarHBondContact O-N 3.37Å
39H95.9Very high96.6Very high97 Ų9765.6 Ų65.645%0.44934%0.336SS..THydrogen-bonded Turntrans-121.437.9-169-58.6-46000112.2N37 G41 R42 Y44N37-H39 VanDerWaalsContact C-N 3.34Å; N37-H39 WeakPolarHBondContact OD1-CA 3.19Å; N37-H39 PolarHBondContact OD1-N 2.62Å; H39-G41 PolarHBondContact O-N 3.4Å; H39-R42 PolarHBondContact O-N 3.47Å; H39-Y44 HydrophobicContact CB-CE1 3.86Å
40Q95.5Very high96.7Very high107 Ų10764.3 Ų64.350%0.533%0.327SS..THydrogen-bonded Turntrans-60-18-178.9-62.1172.335.800114.1N37 R42N37-Q40 HydrophobicContact CB-CG 4.03Å; N37-Q40 WeakPolarHBondContact O-CG 3Å; N37-Q40 PolarHBondContact O-NE2 3.39Å; Q40-R42 PolarHBondContact O-N 3.02Å; Q40-R42 VanDerWaalsContact O-N 3.17Å
41G96.3Very high96.9Very high82 Ų8263.3 Ų63.385%0.84533%0.327SS*.THydrogen-bonded Turntrans-73.54.5178.100000115.3H39H39-G41 PolarHBondContact O-N 3.4Å
42R97.3Very high97Very high158 Ų15868.8 Ų68.860%0.59635%0.351SS*.SBendtrans-155152.5178.158-179.5140.1-87.6-3.1111.7H39 Q40 Y44H39-R42 PolarHBondContact O-N 3.47Å; Q40-R42 PolarHBondContact O-N 3.02Å; Q40-R42 VanDerWaalsContact O-N 3.17Å; R42-Y44 HydrophobicContact CG-CD1 4.43Å
43D98.4Very high97Very high69 Ų6968.1 Ų68.137%0.36935%0.347SS..  trans-77.1137.1166.9-62.7-33.2000110.1I73 K144 Y145D43-I73 HydrophobicContact CB-CG2 4.09Å; D43-K144 VanDerWaalsContact OD2-CE 3.3Å; D43-K144 WeakPolarHBondContact OD2-CE 3.46Å; D43-K144 IonicContact OD2-NZ 2.64Å; D43-K144 PolarHBondContact OD2-NZ 3Å; D43-Y145 VanDerWaalsContact CG-OH 3.31Å; D43-Y145 PolarHBondContact OD1-OH 3.36Å; D43-Y145 PolarHBondContact OD2-OH 3.04Å
44Y98.5Very high97Very high58 Ų5867.5 Ų67.523%0.22735%0.345CS..  trans-150.515016962-85.6000109.6N37 H39 R42 V46 P74 M78N37-Y44 PolarHBondContact ND2-OH 2.73Å; N37-Y44 PolarHBondContact OD1-OH 2.85Å; H39-Y44 HydrophobicContact CB-CE1 3.86Å; R42-Y44 HydrophobicContact CG-CD1 4.43Å; Y44-V46 HydrophobicContact CD2-CG2 3.89Å; Y44-V46 HydrophobicContact CE2-CG2 3.59Å; Y44-P74 HydrophobicContact CD2-CG 4.44Å; Y44-P74 HydrophobicContact CE1-CG 3.88Å; Y44-P74 HydrophobicContact CE2-CG 3.7Å; Y44-P74 WeakPolarHBondContact O-CD 3.23Å; Y44-P74 WeakPolarHBondContact OH-CG 3.2Å; Y44-M78 HydrophobicContact CE2-CE 4.23Å; Y44-M78 PolarHBondContact OH-SD 2.87Å
45F98.5Very high96.8Very high97 Ų9766.6 Ų66.643%0.42534%0.339SS..  trans-87.6140.6174.9-95.5-69.5000111.3Y72 I73 Y117 M148F45-Y72 WeakPolarHBondContact CA-O 3.3Å; F45-Y72 WeakPolarHBondContact CD1-O 3.35Å; F45-I73 HydrophobicContact CD1-CG1 3.98Å; F45-I73 HydrophobicContact CD2-CD1 4.48Å; F45-I73 HydrophobicContact CD2-CG1 4.34Å; F45-I73 HydrophobicContact CE1-CD1 4.44Å; F45-I73 HydrophobicContact CE1-CG1 3.88Å; F45-I73 HydrophobicContact CE2-CD1 4.09Å; F45-I73 HydrophobicContact CE2-CG1 4.25Å; F45-I73 HydrophobicContact CG-CG1 4.22Å; F45-I73 HydrophobicContact CZ-CD1 4.08Å; F45-I73 HydrophobicContact CZ-CG1 4.03Å; F45-Y117 AromaticContact CE1-CD1 3.75Å; F45-Y117 HydrophobicContact CE1-CD1 3.75Å; F45-Y117 AromaticContact CE1-CE1 3.92Å; F45-Y117 HydrophobicContact CE1-CE1 3.92Å; F45-Y117 AromaticContact CZ-CD1 3.88Å; F45-Y117 HydrophobicContact CZ-CD1 3.88Å; F45-Y117 AromaticContact CZ-CE1 3.96Å; F45-Y117 HydrophobicContact CZ-CE1 3.96Å; F45-M148 HydrophobicContact CE2-CE 3.64Å; F45-M148 HydrophobicContact CZ-CE 3.41Å; F45-M148 VanDerWaalsContact CZ-CE 3.41Å
46V98.5Very high96.5Very high33 Ų3367 Ų6720%0.234%0.342CS..EExtended strand (participates in β ladder)trans-117.8133.6160.7-179.40000107.4Y44 F48 S71 Y72 M78Y44-V46 HydrophobicContact CD2-CG2 3.89Å; Y44-V46 HydrophobicContact CE2-CG2 3.59Å; V46-F48 HydrophobicContact CG1-CE2 4.37Å; V46-F48 HydrophobicContact CG1-CZ 4.36Å; V46-S71 WeakPolarHBondContact O-CA 3.49Å; V46-Y72 HydrophobicContact CB-CD1 4.05Å; V46-Y72 HydrophobicContact CB-CE1 3.47Å; V46-Y72 VanDerWaalsContact CB-CE1 3.47Å; V46-Y72 HydrophobicContact CG1-CD1 4.47Å; V46-Y72 HydrophobicContact CG1-CE1 3.58Å; V46-Y72 HydrophobicContact CG2-CE1 4.42Å; V46-Y72 PolarHBondContact N-O 3.33Å; V46-Y72 PolarHBondContact O-N 2.83Å; V46-M78 HydrophobicContact CG2-CE 3.8Å
47K98.7Very high96.1Very high115 Ų11564.3 Ų64.350%0.533%0.33SS..EExtended strand (participates in β ladder)trans-123.7127.4177.9-174.417373.2147.80110.9N49 I70 S71K47-N49 WeakPolarHBondContact CE-OD1 3.45Å; K47-N49 PolarHBondContact NZ-OD1 2.8Å; K47-I70 CarbonylContact C-O 3.57Å; K47-I70 VanDerWaalsContact CA-O 3.28Å; K47-I70 WeakPolarHBondContact CA-O 3.38Å; K47-S71 WeakPolarHBondContact CG-OG 3.39Å
48F98.6Very high95.7Very high41 Ų4167 Ų6718%0.1835%0.347CS..EExtended strand (participates in β ladder)trans-97.8131.4164.2-60.6-74.1000109.3V46 I70 Y72 V79 L84V46-F48 HydrophobicContact CG1-CE2 4.37Å; V46-F48 HydrophobicContact CG1-CZ 4.36Å; F48-I70 HydrophobicContact CB-CB 4.38Å; F48-I70 PolarHBondContact N-O 2.9Å; F48-I70 PolarHBondContact O-N 2.82Å; F48-Y72 HydrophobicContact CD2-CE1 4.18Å; F48-Y72 HydrophobicContact CE2-CD1 4.42Å; F48-Y72 AromaticContact CE2-CE1 3.57Å; F48-Y72 HydrophobicContact CE2-CE1 3.57Å; F48-Y72 HydrophobicContact CZ-CE1 4.43Å; F48-V79 HydrophobicContact CE2-CG1 3.48Å; F48-V79 VanDerWaalsContact CE2-CG1 3.48Å; F48-V79 HydrophobicContact CZ-CG1 3.89Å; F48-L84 HydrophobicContact CB-CD2 4.16Å; F48-L84 HydrophobicContact CD1-CD2 3.99Å; F48-L84 HydrophobicContact CD2-CD2 3.49Å; F48-L84 VanDerWaalsContact CD2-CD2 3.49Å; F48-L84 HydrophobicContact CE1-CD2 4.24Å; F48-L84 HydrophobicContact CE2-CD2 3.74Å; F48-L84 HydrophobicContact CG-CD2 3.61Å; F48-L84 HydrophobicContact CZ-CD2 4.11Å
49N98.7Very high95.3Very high90 Ų9070 Ų7048%0.48137%0.365SS..EExtended strand (participates in β ladder)trans-105.1117.3167.5-46-78.6000106.1K47 P51 Y69K47-N49 WeakPolarHBondContact CE-OD1 3.45Å; K47-N49 PolarHBondContact NZ-OD1 2.8Å; N49-P51 VanDerWaalsContact C-CD 3.41Å; N49-P51 WeakPolarHBondContact O-CD 3.35Å; N49-Y69 HydrophobicContact CB-CD1 4.46Å; N49-Y69 WeakPolarHBondContact OD1-CD1 3.35Å
50C98Very high94.9Very high18 Ų1869.4 Ų69.412%0.12237%0.369CS..EExtended strand (participates in β ladder)trans-117.675.5-172.2-57.40000109.3E52 T67 I68 L88C50-E52 PolarHBondContact O-N 2.81Å; C50-T67 WeakPolarHBondContact O-CA 3.48Å; C50-I68 WeakPolarHBondContact CA-O 3.3Å; C50-I68 HydrophobicContact CB-CB 4.13Å; C50-I68 WeakPolarHBondContact CB-O 3.17Å; C50-I68 PolarHBondContact N-O 3Å; C50-I68 PolarHBondContact O-N 2.77Å; C50-L88 HydrophobicContact CB-CD1 3.83Å
51P97.6Very high94.6Very high84 Ų8466.6 Ų66.655%0.54537%0.368SS..EExtended strand (participates in β ladder)trans-76-4.6-176.232-36.3000114.3N49 T67N49-P51 VanDerWaalsContact C-CD 3.41Å; N49-P51 WeakPolarHBondContact O-CD 3.35Å; P51-T67 HydrophobicContact CB-CG2 4.25Å
52E96.5Very high94.2Very high143 Ų14367.7 Ų67.767%0.66835%0.351SS*.EExtended strand (participates in β ladder)trans-106.919.7-173.6-62.4177.1-172.100112.6C50C50-E52 PolarHBondContact O-N 2.81Å
53F96.8Very high93.9Very high4 Ų463 Ų632%0.01834%0.341CS..EExtended strand (participates in β ladder)trans-74.9138.2179.6-179.7-93.3000111.5F65 A66 I68 L88 F91 C101 M102 I105 F124F53-F65 WeakPolarHBondContact O-CA 3.32Å; F53-A66 WeakPolarHBondContact CB-O 3.47Å; F53-A66 HydrophobicContact CD1-CB 3.92Å; F53-A66 PolarHBondContact N-O 2.77Å; F53-A66 PolarHBondContact O-N 3.29Å; F53-I68 HydrophobicContact CB-CD1 3.81Å; F53-I68 HydrophobicContact CB-CG1 3.92Å; F53-I68 HydrophobicContact CD1-CD1 3.66Å; F53-I68 HydrophobicContact CD1-CG1 4.18Å; F53-I68 HydrophobicContact CD2-CD1 3.38Å; F53-I68 HydrophobicContact CD2-CG1 4.42Å; F53-I68 HydrophobicContact CE1-CD1 4.02Å; F53-I68 HydrophobicContact CE2-CD1 3.76Å; F53-I68 HydrophobicContact CG-CD1 3.3Å; F53-I68 HydrophobicContact CG-CG1 3.91Å; F53-I68 HydrophobicContact CZ-CD1 4.06Å; F53-L88 HydrophobicContact CD2-CB 4.39Å; F53-L88 HydrophobicContact CD2-CD2 4.04Å; F53-L88 HydrophobicContact CE2-CD2 4.29Å; F53-F91 HydrophobicContact CE2-CB 3.77Å; F53-F91 HydrophobicContact CE2-CD1 4.38Å; F53-F91 HydrophobicContact CE2-CD2 4.15Å; F53-F91 AromaticContact CE2-CG 3.84Å; F53-F91 HydrophobicContact CE2-CG 3.84Å; F53-F91 HydrophobicContact CZ-CB 4Å; F53-F91 HydrophobicContact CZ-CD1 4.28Å; F53-F91 HydrophobicContact CZ-CG 4.12Å; F53-C101 HydrophobicContact CZ-CB 4.46Å; F53-M102 HydrophobicContact CE1-CE 4.31Å; F53-M102 HydrophobicContact CZ-CE 4.4Å; F53-I105 HydrophobicContact CE2-CD1 3.9Å; F53-I105 HydrophobicContact CZ-CD1 4.28Å; F53-F124 HydrophobicContact CD1-CE1 4.45Å; F53-F124 HydrophobicContact CD1-CZ 4.44Å; F53-F124 HydrophobicContact CE1-CE1 4.12Å; F53-F124 HydrophobicContact CE1-CZ 4.03Å
54T94.6Very high93.6Very high11 Ų1160 Ų607%0.06733%0.325CS..EExtended strand (participates in β ladder)trans-152145.1172.3-176.80000111.2D64 F91 R92T54-D64 WeakPolarHBondContact CA-O 3.38Å; T54-D64 VanDerWaalsContact CB-O 3.28Å; T54-D64 WeakPolarHBondContact CB-O 3.43Å; T54-D64 PolarHBondContact OG1-O 3.5Å; T54-F91 CarbonylContact O-C 3.34Å; T54-R92 HydrophobicContact CG2-CB 4.49Å; T54-R92 HydrophobicContact CG2-CG 4.13Å; T54-R92 WeakPolarHBondContact O-CA 3.49Å
55S92Very high93.5Very high0 Ų061.9 Ų61.90%033%0.334CS..EExtended strand (participates in β ladder)trans-142.6179.3175.466.90000110.3P63 D64 F91S55-P63 CarbonylContact O-C 3.04Å; S55-P63 VanDerWaalsContact O-CA 3.32Å; S55-P63 WeakPolarHBondContact O-CA 3.28Å; S55-D64 PolarHBondContact N-O 2.74Å; S55-D64 VanDerWaalsContact N-O 3.12Å; S55-D64 PolarHBondContact O-N 2.9Å; S55-F91 WeakPolarHBondContact CA-O 3.37Å
56L89.8Confident93.4Very high42 Ų4257.5 Ų57.522%0.2232%0.316CS..EExtended strand (participates in β ladder)trans-101.6144.7174.6-59-178.6000111.3P63 N93 H94 G95 D96L56-P63 HydrophobicContact CD2-CB 4.08Å; L56-N93 HydrophobicContact CD1-CB 4.48Å; L56-H94 PolarHBondContact N-O 3.29Å; L56-G95 VanDerWaalsContact O-CA 3.29Å; L56-G95 WeakPolarHBondContact O-CA 3.35Å; L56-D96 PolarHBondContact O-N 3.21Å; L56-D96 VanDerWaalsContact O-N 3.13Å
57C87.9Confident93.4Very high25 Ų2557.8 Ų57.817%0.16932%0.318CS..  trans-68.6125.9164.5174.70000109.3I59 T60 G61 Q62 D64C57-I59 PolarHBondContact O-N 2.94Å; C57-T60 VanDerWaalsContact CB-OG1 3.29Å; C57-T60 WeakPolarHBondContact CB-OG1 2.92Å; C57-T60 PolarHBondContact O-N 3.13Å; C57-T60 PolarHBondContact SG-OG1 2.77Å; C57-G61 WeakPolarHBondContact O-CA 2.99Å; C57-G61 PolarHBondContact O-N 3.46Å; C57-Q62 PolarHBondContact N-O 2.84Å; C57-D64 WeakPolarHBondContact CB-OD2 3.31Å; C57-D64 PolarHBondContact N-OD2 2.63Å
58P86.5Confident93.4Very high59 Ų5952.3 Ų52.338%0.38329%0.294SS..THydrogen-bonded Turntrans-65.7-25.5-173.923.9-33.1000113.3D96 F97P58-D96 WeakPolarHBondContact CD-O 3.46Å; P58-F97 HydrophobicContact CG-CD1 4.27Å; P58-F97 HydrophobicContact CG-CD2 4.27Å; P58-F97 HydrophobicContact CG-CE1 4.16Å; P58-F97 HydrophobicContact CG-CE2 4.15Å; P58-F97 HydrophobicContact CG-CG 4.33Å; P58-F97 HydrophobicContact CG-CZ 4.1Å
59I86.9Confident93.4Very high138 Ų13853.6 Ų53.671%0.70830%0.299SS*.THydrogen-bonded Turntrans-88.9-44.2-178.2-59.2176.1000111.5C57 F97C57-I59 PolarHBondContact O-N 2.94Å; I59-F97 HydrophobicContact CD1-CE1 4.39Å; I59-F97 HydrophobicContact CD1-CZ 4.18Å
60T88Confident93.4Very high84 Ų8449.4 Ų49.452%0.51528%0.276SS..THydrogen-bonded Turntrans-102.3-17.3-169.466.90000113.8C57 Q62C57-T60 VanDerWaalsContact CB-OG1 3.29Å; C57-T60 WeakPolarHBondContact CB-OG1 2.92Å; C57-T60 PolarHBondContact O-N 3.13Å; C57-T60 PolarHBondContact SG-OG1 2.77Å; T60-Q62 PolarHBondContact O-N 2.75Å; T60-Q62 PolarHBondContact OG1-N 3.42Å
61G87.7Confident93.5Very high47 Ų4749.1 Ų49.149%0.48527%0.274SS..  trans66.98.3-171.600000114.2C57C57-G61 WeakPolarHBondContact O-CA 2.99Å; C57-G61 PolarHBondContact O-N 3.46Å
62Q88.2Confident93.5Very high105 Ų10545.2 Ų45.249%0.49125%0.249SC..PPolyproline II helixtrans-73.8142.1176.2-67.3-174-0.600110.6C57 T60C57-Q62 PolarHBondContact N-O 2.84Å; T60-Q62 PolarHBondContact O-N 2.75Å; T60-Q62 PolarHBondContact OG1-N 3.42Å
63P91.2Very high93.6Very high60 Ų6038.8 Ų38.839%0.3922%0.219SC..EExtended strand (participates in β ladder)trans-82.7117.9-177.630.7-33.2000111.6S55 L56 F65 R127S55-P63 CarbonylContact O-C 3.04Å; S55-P63 VanDerWaalsContact O-CA 3.32Å; S55-P63 WeakPolarHBondContact O-CA 3.28Å; L56-P63 HydrophobicContact CD2-CB 4.08Å; P63-F65 HydrophobicContact CB-CE2 4.23Å; P63-F65 HydrophobicContact CB-CZ 4.37Å; P63-F65 HydrophobicContact CG-CE2 4.27Å; P63-F65 WeakPolarHBondContact O-CD2 2.9Å; P63-F65 VanDerWaalsContact O-CE2 3.22Å; P63-F65 WeakPolarHBondContact O-CE2 3.17Å; P63-R127 VanDerWaalsContact C-NH2 3.3Å; P63-R127 PolarHBondContact O-NH2 2.66Å
64D92.8Very high93.7Very high6 Ų638.8 Ų38.83%0.03222%0.219CC..EExtended strand (participates in β ladder)trans-92.6149.2176.9-58.9-47.8000111T54 S55 C57 H98 F124 R127T54-D64 WeakPolarHBondContact CA-O 3.38Å; T54-D64 VanDerWaalsContact CB-O 3.28Å; T54-D64 WeakPolarHBondContact CB-O 3.43Å; T54-D64 PolarHBondContact OG1-O 3.5Å; S55-D64 PolarHBondContact N-O 2.74Å; S55-D64 VanDerWaalsContact N-O 3.12Å; S55-D64 PolarHBondContact O-N 2.9Å; C57-D64 WeakPolarHBondContact CB-OD2 3.31Å; C57-D64 PolarHBondContact N-OD2 2.63Å; D64-H98 VanDerWaalsContact CG-CE1 3.48Å; D64-H98 IonicContact OD2-CE1 2.65Å; D64-H98 PolarHBondContact OD2-CE1 3.18Å; D64-H98 VanDerWaalsContact OD2-CE1 3.26Å; D64-F124 HydrophobicContact CB-CD1 4.31Å; D64-R127 IonicContact OD1-CZ 3.2Å; D64-R127 IonicContact OD1-NE 2.78Å; D64-R127 PolarHBondContact OD1-NE 2.84Å; D64-R127 IonicContact OD1-NH2 2.76Å; D64-R127 PolarHBondContact OD1-NH2 2.88Å
65F96.1Very high93.8Very high97 Ų9739.5 Ų39.543%0.42522%0.223SC..EExtended strand (participates in β ladder)trans-126.3140.3-174.5-63.7-91.2000109.7F53 P63 F124 T125F53-F65 WeakPolarHBondContact O-CA 3.32Å; P63-F65 HydrophobicContact CB-CE2 4.23Å; P63-F65 HydrophobicContact CB-CZ 4.37Å; P63-F65 HydrophobicContact CG-CE2 4.27Å; P63-F65 WeakPolarHBondContact O-CD2 2.9Å; P63-F65 VanDerWaalsContact O-CE2 3.22Å; P63-F65 WeakPolarHBondContact O-CE2 3.17Å; F65-F124 CarbonylContact O-C 3.55Å; F65-F124 WeakPolarHBondContact O-CA 3.15Å; F65-T125 HydrophobicContact CB-CG2 4.01Å; F65-T125 PolarHBondContact O-N 3.09Å; F65-T125 PolarHBondContact O-OG1 3.29Å
66A97.4Very high94.1Very high5 Ų542.3 Ų42.34%0.04124%0.239CC..EExtended strand (participates in β ladder)trans-144.2155.717700000112.6F53 I68 K123 F124F53-A66 WeakPolarHBondContact CB-O 3.47Å; F53-A66 HydrophobicContact CD1-CB 3.92Å; F53-A66 PolarHBondContact N-O 2.77Å; F53-A66 PolarHBondContact O-N 3.29Å; A66-I68 HydrophobicContact CB-CG1 4.35Å; A66-K123 CarbonylContact C-O 3.54Å; A66-K123 WeakPolarHBondContact CA-O 3.4Å; A66-K123 WeakPolarHBondContact CB-O 3.45Å; A66-F124 HydrophobicContact CB-CB 4.4Å; A66-F124 HydrophobicContact CB-CD1 3.67Å; A66-F124 HydrophobicContact CB-CD2 3.76Å; A66-F124 HydrophobicContact CB-CE1 3.74Å; A66-F124 HydrophobicContact CB-CE2 3.84Å; A66-F124 HydrophobicContact CB-CG 3.67Å; A66-F124 HydrophobicContact CB-CZ 3.83Å
67T98.4Very high94.5Very high39 Ų3943 Ų4324%0.23924%0.241CC..EExtended strand (participates in β ladder)trans-95120.1153.6-61.80000108.4C50 P51 Y69 K123C50-T67 WeakPolarHBondContact O-CA 3.48Å; P51-T67 HydrophobicContact CB-CG2 4.25Å; T67-Y69 HydrophobicContact CG2-CD2 4.42Å; T67-Y69 HydrophobicContact CG2-CE1 3.9Å; T67-Y69 HydrophobicContact CG2-CE2 3.74Å; T67-Y69 VanDerWaalsContact CG2-CZ 3.46Å; T67-K123 PolarHBondContact N-O 2.96Å; T67-K123 PolarHBondContact O-N 3.42Å
68I98.5Very high94.9Very high0 Ų042.6 Ų42.60%024%0.237CC..EExtended strand (participates in β ladder)trans-99.7132.9174.2-57.7-178.4000109.4C50 F53 A66 I70 M102 I105 V120 W121C50-I68 WeakPolarHBondContact CA-O 3.3Å; C50-I68 HydrophobicContact CB-CB 4.13Å; C50-I68 WeakPolarHBondContact CB-O 3.17Å; C50-I68 PolarHBondContact N-O 3Å; C50-I68 PolarHBondContact O-N 2.77Å; F53-I68 HydrophobicContact CB-CD1 3.81Å; F53-I68 HydrophobicContact CB-CG1 3.92Å; F53-I68 HydrophobicContact CD1-CD1 3.66Å; F53-I68 HydrophobicContact CD1-CG1 4.18Å; F53-I68 HydrophobicContact CD2-CD1 3.38Å; F53-I68 HydrophobicContact CD2-CG1 4.42Å; F53-I68 HydrophobicContact CE1-CD1 4.02Å; F53-I68 HydrophobicContact CE2-CD1 3.76Å; F53-I68 HydrophobicContact CG-CD1 3.3Å; F53-I68 HydrophobicContact CG-CG1 3.91Å; F53-I68 HydrophobicContact CZ-CD1 4.06Å; A66-I68 HydrophobicContact CB-CG1 4.35Å; I68-I70 HydrophobicContact CG2-CD1 4.27Å; I68-I70 HydrophobicContact CG2-CG1 3.74Å; I68-M102 HydrophobicContact CD1-CE 3.62Å; I68-M102 HydrophobicContact CD1-SD 3.87Å; I68-M102 HydrophobicContact CG1-CE 4.29Å; I68-M102 HydrophobicContact CG1-SD 4.07Å; I68-M102 HydrophobicContact CG2-SD 4.39Å; I68-I105 HydrophobicContact CD1-CD1 3.64Å; I68-V120 HydrophobicContact CG2-CG1 3.76Å; I68-W121 CarbonylContact C-O 3.57Å; I68-W121 WeakPolarHBondContact CA-O 3.28Å
69Y98.8Very high95.4Very high69 Ų6940 Ų4027%0.27122%0.219SC..EExtended strand (participates in β ladder)trans-108.6118.9169.9-54.6-83.6000108.9N49 T67 W121 K123N49-Y69 HydrophobicContact CB-CD1 4.46Å; N49-Y69 WeakPolarHBondContact OD1-CD1 3.35Å; T67-Y69 HydrophobicContact CG2-CD2 4.42Å; T67-Y69 HydrophobicContact CG2-CE1 3.9Å; T67-Y69 HydrophobicContact CG2-CE2 3.74Å; T67-Y69 VanDerWaalsContact CG2-CZ 3.46Å; Y69-W121 PolarHBondContact N-O 2.59Å; Y69-W121 PolarHBondContact O-N 3.41Å; Y69-K123 HydrophobicContact CE2-CD 3.94Å; Y69-K123 HydrophobicContact CE2-CG 4.08Å
70I98.8Very high95.8Very high1 Ų133.5 Ų33.51%0.00519%0.186CC..EExtended strand (participates in β ladder)trans-113.3114176.6-51.6179.8000107.3K47 F48 I68 L84 I105 L109 I118 E119 V120K47-I70 CarbonylContact C-O 3.57Å; K47-I70 VanDerWaalsContact CA-O 3.28Å; K47-I70 WeakPolarHBondContact CA-O 3.38Å; F48-I70 HydrophobicContact CB-CB 4.38Å; F48-I70 PolarHBondContact N-O 2.9Å; F48-I70 PolarHBondContact O-N 2.82Å; I68-I70 HydrophobicContact CG2-CD1 4.27Å; I68-I70 HydrophobicContact CG2-CG1 3.74Å; I70-L84 HydrophobicContact CD1-CD1 4.28Å; I70-I105 HydrophobicContact CD1-CG2 3.98Å; I70-L109 HydrophobicContact CD1-CD1 3.97Å; I70-L109 HydrophobicContact CG2-CD1 3.95Å; I70-I118 HydrophobicContact CG2-CD1 4.3Å; I70-I118 HydrophobicContact CG2-CG1 4.43Å; I70-E119 WeakPolarHBondContact CA-O 3.39Å; I70-V120 HydrophobicContact CG1-CG2 4.49Å; I70-V120 HydrophobicContact CG2-CG2 4.43Å
71S98.8Very high96.1Very high13 Ų1332.8 Ų32.89%0.09118%0.184CC..EExtended strand (participates in β ladder)trans-117.4132.2175.1-53.30000109.5V46 K47 I118 E119V46-S71 WeakPolarHBondContact O-CA 3.49Å; K47-S71 WeakPolarHBondContact CG-OG 3.39Å; S71-I118 CarbonylContact O-C 3.59Å; S71-I118 WeakPolarHBondContact O-CA 3.39Å; S71-E119 PolarHBondContact N-O 3.06Å; S71-E119 WeakPolarHBondContact O-CG 2.95Å; S71-E119 PolarHBondContact O-N 3.11Å
72Y98.8Very high96.3Very high2 Ų231.6 Ų31.61%0.00817%0.166CC..EExtended strand (participates in β ladder)trans-145156.1179.774.6-77000112.4F45 V46 F48 P74 V79 M113 Y117F45-Y72 WeakPolarHBondContact CA-O 3.3Å; F45-Y72 WeakPolarHBondContact CD1-O 3.35Å; V46-Y72 HydrophobicContact CB-CD1 4.05Å; V46-Y72 HydrophobicContact CB-CE1 3.47Å; V46-Y72 VanDerWaalsContact CB-CE1 3.47Å; V46-Y72 HydrophobicContact CG1-CD1 4.47Å; V46-Y72 HydrophobicContact CG1-CE1 3.58Å; V46-Y72 HydrophobicContact CG2-CE1 4.42Å; V46-Y72 PolarHBondContact N-O 3.33Å; V46-Y72 PolarHBondContact O-N 2.83Å; F48-Y72 HydrophobicContact CD2-CE1 4.18Å; F48-Y72 HydrophobicContact CE2-CD1 4.42Å; F48-Y72 AromaticContact CE2-CE1 3.57Å; F48-Y72 HydrophobicContact CE2-CE1 3.57Å; F48-Y72 HydrophobicContact CZ-CE1 4.43Å; Y72-P74 HydrophobicContact CD2-CB 4.24Å; Y72-P74 HydrophobicContact CE2-CB 3.84Å; Y72-P74 HydrophobicContact CE2-CG 4.27Å; Y72-V79 HydrophobicContact CE1-CG1 4.4Å; Y72-M113 HydrophobicContact CD2-CE 4.2Å; Y72-M113 HydrophobicContact CD2-SD 4.04Å; Y72-M113 HydrophobicContact CE2-CE 4.38Å; Y72-M113 HydrophobicContact CE2-SD 3.69Å; Y72-M113 HydrophobicContact CG-CE 4.41Å; Y72-Y117 CarbonylContact C-O 3.57Å; Y72-Y117 WeakPolarHBondContact CA-O 3.2Å; Y72-Y117 VanDerWaalsContact CB-O 3.3Å; Y72-Y117 WeakPolarHBondContact CB-O 3.28Å
73I98.8Very high96.7Very high8 Ų826.6 Ų26.64%0.04114%0.143CC..EExtended strand (participates in β ladder)trans-108112.1167.6-58.6178.9000106.6D43 F45 H116 Y117 Y145 M148D43-I73 HydrophobicContact CB-CG2 4.09Å; F45-I73 HydrophobicContact CD1-CG1 3.98Å; F45-I73 HydrophobicContact CD2-CD1 4.48Å; F45-I73 HydrophobicContact CD2-CG1 4.34Å; F45-I73 HydrophobicContact CE1-CD1 4.44Å; F45-I73 HydrophobicContact CE1-CG1 3.88Å; F45-I73 HydrophobicContact CE2-CD1 4.09Å; F45-I73 HydrophobicContact CE2-CG1 4.25Å; F45-I73 HydrophobicContact CG-CG1 4.22Å; F45-I73 HydrophobicContact CZ-CD1 4.08Å; F45-I73 HydrophobicContact CZ-CG1 4.03Å; I73-H116 HydrophobicContact CB-CB 4.22Å; I73-H116 HydrophobicContact CG2-CB 3.99Å; I73-H116 PolarHBondContact O-N 3.37Å; I73-Y117 PolarHBondContact N-O 3.05Å; I73-Y117 PolarHBondContact O-N 3.18Å; I73-Y145 HydrophobicContact CD1-CE1 4.44Å; I73-Y145 HydrophobicContact CG2-CE1 4.45Å; I73-M148 HydrophobicContact CD1-CE 4.04Å; I73-M148 HydrophobicContact CD1-SD 4.08Å
74P98.4Very high96.9Very high3 Ų324 Ų242%0.01913%0.125CC..  trans-68.7149.3-178.424.7-29.4000111.8Y44 Y72 M78 H116Y44-P74 HydrophobicContact CD2-CG 4.44Å; Y44-P74 HydrophobicContact CE1-CG 3.88Å; Y44-P74 HydrophobicContact CE2-CG 3.7Å; Y44-P74 WeakPolarHBondContact O-CD 3.23Å; Y44-P74 WeakPolarHBondContact OH-CG 3.2Å; Y72-P74 HydrophobicContact CD2-CB 4.24Å; Y72-P74 HydrophobicContact CE2-CB 3.84Å; Y72-P74 HydrophobicContact CE2-CG 4.27Å; P74-M78 HydrophobicContact CB-CG 3.78Å; P74-M78 HydrophobicContact CG-CG 4.25Å; P74-M78 HydrophobicContact CG-SD 4.47Å; P74-H116 PolarHBondContact O-CD2 3.5Å
75N97.3Very high97Very high27 Ų2727.3 Ų27.314%0.14414%0.14CC..SBendtrans-92.2-110.3161.2178.224.7000108.3N37 D114 H116 R140N37-N75 WeakPolarHBondContact CB-O 3.36Å; N37-N75 PolarHBondContact ND2-O 2.82Å; N75-D114 WeakPolarHBondContact CB-O 3.42Å; N75-D114 PolarHBondContact ND2-O 2.95Å; N75-H116 PolarHBondContact OD1-CE1 2.85Å; N75-R140 PolarHBondContact ND2-NH1 2.88Å; N75-R140 PolarHBondContact ND2-NH2 3.03Å; N75-R140 VanDerWaalsContact ND2-NH2 3.15Å
76V97.2Very high96.9Very high58 Ų5823.5 Ų23.535%0.35212%0.124SC..SBendtrans-86.1-34.1179.7-179.30000111.7D36 N37D36-V76 CarbonylContact C-O 3.49Å; D36-V76 WeakPolarHBondContact CA-O 3.38Å; N37-V76 WeakPolarHBondContact CB-O 3.49Å; N37-V76 PolarHBondContact N-O 3.19Å
77K97.3Very high96.9Very high56 Ų5623.3 Ų23.324%0.24312%0.122CC..EExtended strand (participates in β ladder)trans-106.8151.2-176.3-68.3-62.9-167.7-1790112.2F35 D36 M113F35-K77 CarbonylContact O-C 3.53Å; F35-K77 WeakPolarHBondContact O-CA 3.49Å; D36-K77 WeakPolarHBondContact OD1-CD 3.4Å; D36-K77 WeakPolarHBondContact OD1-CE 3.28Å; D36-K77 IonicContact OD1-NZ 3.07Å; D36-K77 PolarHBondContact OD1-NZ 3.07Å; K77-M113 HydrophobicContact CB-CB 4.48Å
78M97.1Very high96.8Very high18 Ų1822 Ų229%0.08911%0.113CC..EExtended strand (participates in β ladder)trans-131.6133.7174.3-63.1-175.866.600109.1S34 F35 N37 Y44 V46 P74S34-M78 CarbonylContact C-O 3.54Å; S34-M78 WeakPolarHBondContact CA-O 3.28Å; S34-M78 VanDerWaalsContact CB-O 3.28Å; S34-M78 WeakPolarHBondContact CB-O 3.13Å; F35-M78 WeakPolarHBondContact CD1-O 3.44Å; F35-M78 HydrophobicContact CD2-CB 3.98Å; F35-M78 HydrophobicContact CE1-CB 4.15Å; F35-M78 HydrophobicContact CE2-CB 3.54Å; F35-M78 HydrophobicContact CE2-CE 4.28Å; F35-M78 HydrophobicContact CE2-CG 4.08Å; F35-M78 HydrophobicContact CE2-SD 3.67Å; F35-M78 HydrophobicContact CG-CB 4.5Å; F35-M78 HydrophobicContact CZ-CB 3.65Å; F35-M78 HydrophobicContact CZ-CE 4.27Å; F35-M78 HydrophobicContact CZ-SD 4.23Å; F35-M78 PolarHBondContact N-O 2.84Å; F35-M78 PolarHBondContact O-N 2.65Å; N37-M78 HydrophobicContact CB-CG 4.01Å; N37-M78 HydrophobicContact CB-SD 4.16Å; Y44-M78 HydrophobicContact CE2-CE 4.23Å; Y44-M78 PolarHBondContact OH-SD 2.87Å; V46-M78 HydrophobicContact CG2-CE 3.8Å; P74-M78 HydrophobicContact CB-CG 3.78Å; P74-M78 HydrophobicContact CG-CG 4.25Å; P74-M78 HydrophobicContact CG-SD 4.47Å
79V97.3Very high96.5Very high3 Ų324.4 Ų24.42%0.01812%0.124CC..EExtended strand (participates in β ladder)trans-66.3138.8175.863.40000111.1L32 F48 Y72 L84 L109 L112 M113L32-V79 HydrophobicContact CD2-CG2 4Å; F48-V79 HydrophobicContact CE2-CG1 3.48Å; F48-V79 VanDerWaalsContact CE2-CG1 3.48Å; F48-V79 HydrophobicContact CZ-CG1 3.89Å; Y72-V79 HydrophobicContact CE1-CG1 4.4Å; V79-L84 HydrophobicContact CG2-CB 4.04Å; V79-L109 HydrophobicContact CB-CD2 4.26Å; V79-L109 HydrophobicContact CG1-CD2 4.42Å; V79-L109 HydrophobicContact CG2-CD2 4.03Å; V79-L112 HydrophobicContact CB-CD2 3.88Å; V79-L112 HydrophobicContact CG2-CD2 3.67Å; V79-M113 HydrophobicContact CB-CE 4.36Å; V79-M113 HydrophobicContact CB-CG 4.28Å; V79-M113 HydrophobicContact CB-SD 3.61Å; V79-M113 HydrophobicContact CG1-CE 4.25Å; V79-M113 HydrophobicContact CG1-SD 3.74Å; V79-M113 PolarHBondContact N-SD 3.39Å
80E95.5Very high96.3Very high3 Ų321.1 Ų21.11%0.01411%0.111CC..  trans-80.8128.4174.9-163.6-69.511800110.7I13 L16 E33 F35 K82 S83 L84I13-E80 HydrophobicContact CD1-CB 4.42Å; I13-E80 HydrophobicContact CD1-CG 3.85Å; I13-E80 HydrophobicContact CG1-CB 4.38Å; I13-E80 HydrophobicContact CG1-CG 4.03Å; I13-E80 HydrophobicContact CG2-CG 3.78Å; L16-E80 HydrophobicContact CB-CG 4.47Å; L16-E80 WeakPolarHBondContact CD1-OE1 3.49Å; L16-E80 HydrophobicContact CD2-CG 4.39Å; E33-E80 HydrophobicContact CB-CB 4.23Å; E33-E80 PolarHBondContact O-N 2.57Å; F35-E80 HydrophobicContact CD1-CB 4.09Å; F35-E80 HydrophobicContact CD1-CG 4.37Å; F35-E80 HydrophobicContact CE1-CB 4.28Å; E80-K82 PolarHBondContact O-N 2.86Å; E80-K82 PolarHBondContact OE1-N 3.42Å; E80-K82 VanDerWaalsContact OE2-CA 3.28Å; E80-K82 WeakPolarHBondContact OE2-CA 3.45Å; E80-K82 WeakPolarHBondContact OE2-CB 3.1Å; E80-K82 PolarHBondContact OE2-N 3.24Å; E80-S83 PolarHBondContact O-N 2.73Å; E80-S83 PolarHBondContact O-OG 3Å; E80-S83 PolarHBondContact OE2-N 3.5Å; E80-L84 PolarHBondContact O-N 3.48Å
81S94.4Very high96.1Very high68 Ų6821.1 Ų21.148%0.47611%0.111SC..Hα-helixtrans-55.8-39.4-173.559.50000115.9K85S81-K85 PolarHBondContact O-N 2.89Å; S81-K85 VanDerWaalsContact O-N 3.07Å
82K92.1Very high95.8Very high23 Ų2326.2 Ų26.210%0.113%0.128CC..Hα-helixtrans-75.6-39.5-179.6-175.6-178.2172.4-1720111L15 L16 N18 N21 E80 L84 K85 L86L15-K82 HydrophobicContact CB-CD 4.39Å; L15-K82 WeakPolarHBondContact O-CD 3.25Å; L15-K82 VanDerWaalsContact O-CE 3.28Å; L15-K82 WeakPolarHBondContact O-CE 3.09Å; L15-K82 PolarHBondContact O-NZ 3.33Å; L16-K82 HydrophobicContact CD1-CB 4.17Å; N18-K82 PolarHBondContact O-NZ 3.18Å; N21-K82 WeakPolarHBondContact OD1-CE 3.28Å; N21-K82 PolarHBondContact OD1-NZ 3.35Å; E80-K82 PolarHBondContact O-N 2.86Å; E80-K82 PolarHBondContact OE1-N 3.42Å; E80-K82 VanDerWaalsContact OE2-CA 3.28Å; E80-K82 WeakPolarHBondContact OE2-CA 3.45Å; E80-K82 WeakPolarHBondContact OE2-CB 3.1Å; E80-K82 PolarHBondContact OE2-N 3.24Å; K82-L84 VanDerWaalsContact C-N 3.32Å; K82-K85 WeakPolarHBondContact O-CB 3.24Å; K82-K85 PolarHBondContact O-N 3.45Å; K82-L86 HydrophobicContact CG-CD1 4.46Å; K82-L86 WeakPolarHBondContact O-CG 3.49Å; K82-L86 PolarHBondContact O-N 3.32Å
83S95.1Very high95.2Very high0 Ų030.1 Ų30.10%015%0.149CC..Hα-helixtrans-59.1-44.3171.978.70000111.2V31 E33 E80 K85 L86 Y87V31-S83 VanDerWaalsContact O-CB 3.28Å; V31-S83 WeakPolarHBondContact O-CB 3.27Å; E33-S83 VanDerWaalsContact N-CB 3.26Å; E33-S83 PolarHBondContact N-OG 2.95Å; E33-S83 PolarHBondContact O-OG 3.1Å; E80-S83 PolarHBondContact O-N 2.73Å; E80-S83 PolarHBondContact O-OG 3Å; E80-S83 PolarHBondContact OE2-N 3.5Å; S83-K85 VanDerWaalsContact C-N 3.34Å; S83-K85 PolarHBondContact O-N 3.43Å; S83-L86 PolarHBondContact O-N 2.98Å; S83-Y87 WeakPolarHBondContact O-CB 3.5Å; S83-Y87 PolarHBondContact O-N 2.89Å
84L97Very high94.7Very high4 Ų432.4 Ų32.42%0.02116%0.16CC..Hα-helixtrans-59.9-42.5174.4178.462000111.9L32 F48 I70 V79 E80 K82 L86 Y87 L88 L109L32-L84 HydrophobicContact CD2-CD1 4.41Å; F48-L84 HydrophobicContact CB-CD2 4.16Å; F48-L84 HydrophobicContact CD1-CD2 3.99Å; F48-L84 HydrophobicContact CD2-CD2 3.49Å; F48-L84 VanDerWaalsContact CD2-CD2 3.49Å; F48-L84 HydrophobicContact CE1-CD2 4.24Å; F48-L84 HydrophobicContact CE2-CD2 3.74Å; F48-L84 HydrophobicContact CG-CD2 3.61Å; F48-L84 HydrophobicContact CZ-CD2 4.11Å; I70-L84 HydrophobicContact CD1-CD1 4.28Å; V79-L84 HydrophobicContact CG2-CB 4.04Å; E80-L84 PolarHBondContact O-N 3.48Å; K82-L84 VanDerWaalsContact C-N 3.32Å; L84-L86 PolarHBondContact O-N 3.31Å; L84-Y87 HydrophobicContact CD1-CD1 4.11Å; L84-Y87 WeakPolarHBondContact O-CB 3.44Å; L84-Y87 PolarHBondContact O-N 2.86Å; L84-L88 HydrophobicContact CD1-CD1 4.38Å; L84-L88 HydrophobicContact CD1-CG 4.23Å; L84-L88 HydrophobicContact CG-CD1 4.33Å; L84-L88 WeakPolarHBondContact O-CG 3.2Å; L84-L88 PolarHBondContact O-N 2.8Å; L84-L109 HydrophobicContact CD1-CD2 4.26Å
85K94.4Very high94.1Very high77 Ų7733.9 Ų33.934%0.33518%0.175SC..Hα-helixtrans-59.9-46.9175.5-177-169.868.3168.80111.7S81 K82 S83 Y87 L88 F89S81-K85 PolarHBondContact O-N 2.89Å; S81-K85 VanDerWaalsContact O-N 3.07Å; K82-K85 WeakPolarHBondContact O-CB 3.24Å; K82-K85 PolarHBondContact O-N 3.45Å; S83-K85 VanDerWaalsContact C-N 3.34Å; S83-K85 PolarHBondContact O-N 3.43Å; K85-Y87 VanDerWaalsContact C-N 3.32Å; K85-L88 PolarHBondContact O-N 2.88Å; K85-F89 HydrophobicContact CD-CE2 4.18Å; K85-F89 HydrophobicContact CD-CZ 4.44Å; K85-F89 HydrophobicContact CG-CD2 4.36Å; K85-F89 HydrophobicContact CG-CE2 4Å; K85-F89 HydrophobicContact CG-CZ 4.14Å; K85-F89 WeakPolarHBondContact O-CG 3.38Å; K85-F89 PolarHBondContact O-N 2.81Å
86L93.8Very high93.6Very high17 Ų1734 Ų349%0.08918%0.176CC..Hα-helixtrans-65.2-39.1179.6-69.1170.4000111.4L15 Y23 V31 K82 S83 L84 F89 S90L15-L86 HydrophobicContact CB-CD1 4.44Å; L15-L86 HydrophobicContact CD1-CD1 3.88Å; L15-L86 HydrophobicContact CD2-CD1 3.89Å; L15-L86 HydrophobicContact CG-CD1 4.29Å; Y23-L86 HydrophobicContact CD1-CD2 3.8Å; Y23-L86 HydrophobicContact CE1-CD2 3.74Å; V31-L86 HydrophobicContact CG2-CB 4.19Å; K82-L86 HydrophobicContact CG-CD1 4.46Å; K82-L86 WeakPolarHBondContact O-CG 3.49Å; K82-L86 PolarHBondContact O-N 3.32Å; S83-L86 PolarHBondContact O-N 2.98Å; L84-L86 PolarHBondContact O-N 3.31Å; L86-F89 PolarHBondContact O-N 2.87Å; L86-S90 PolarHBondContact O-N 3.04Å; L86-S90 VanDerWaalsContact O-N 3.1Å
87Y96.5Very high93.2Very high0 Ų036.1 Ų36.10%018%0.181CC..Hα-helixtrans-59.6-49.6172.7169.3-104.5000112.2Y27 P29 L32 S83 L84 K85 F89 S90 F91 I105 D108Y27-Y87 HydrophobicContact CE2-CE2 4.03Å; P29-Y87 HydrophobicContact CB-CE2 4.16Å; L32-Y87 HydrophobicContact CD1-CD1 4.37Å; L32-Y87 HydrophobicContact CD1-CD2 3.88Å; L32-Y87 HydrophobicContact CD1-CE2 4.05Å; L32-Y87 HydrophobicContact CD1-CG 4.03Å; L32-Y87 HydrophobicContact CD2-CD1 4.06Å; L32-Y87 HydrophobicContact CD2-CD2 4.37Å; L32-Y87 HydrophobicContact CD2-CG 3.75Å; L32-Y87 HydrophobicContact CG-CD1 4.44Å; L32-Y87 HydrophobicContact CG-CD2 3.92Å; L32-Y87 HydrophobicContact CG-CG 3.82Å; S83-Y87 WeakPolarHBondContact O-CB 3.5Å; S83-Y87 PolarHBondContact O-N 2.89Å; L84-Y87 HydrophobicContact CD1-CD1 4.11Å; L84-Y87 WeakPolarHBondContact O-CB 3.44Å; L84-Y87 PolarHBondContact O-N 2.86Å; K85-Y87 VanDerWaalsContact C-N 3.32Å; Y87-F89 VanDerWaalsContact C-N 3.29Å; Y87-F89 PolarHBondContact O-N 3.46Å; Y87-S90 WeakPolarHBondContact O-CA 3.07Å; Y87-S90 WeakPolarHBondContact O-CB 3.42Å; Y87-S90 PolarHBondContact O-N 3.15Å; Y87-S90 PolarHBondContact O-OG 2.88Å; Y87-F91 HydrophobicContact CD1-CE2 4.36Å; Y87-F91 HydrophobicContact CD2-CE2 4.39Å; Y87-F91 AromaticContact CE1-CE2 3.75Å; Y87-F91 HydrophobicContact CE1-CE2 3.75Å; Y87-F91 HydrophobicContact CE1-CZ 4.4Å; Y87-F91 AromaticContact CE2-CE2 3.8Å; Y87-F91 HydrophobicContact CE2-CE2 3.8Å; Y87-F91 HydrophobicContact CE2-CZ 4.31Å; Y87-F91 AromaticContact CZ-CE2 3.44Å; Y87-F91 VanDerWaalsContact CZ-CE2 3.44Å; Y87-F91 AromaticContact CZ-CZ 3.82Å; Y87-F91 WeakPolarHBondContact O-CD2 3.3Å; Y87-F91 WeakPolarHBondContact OH-CZ 3.46Å; Y87-I105 HydrophobicContact CE1-CB 4.41Å; Y87-I105 HydrophobicContact CE1-CG1 3.98Å; Y87-I105 HydrophobicContact CE1-CG2 4.28Å; Y87-I105 VanDerWaalsContact OH-CA 3.28Å; Y87-I105 WeakPolarHBondContact OH-CA 3.31Å; Y87-D108 HydrophobicContact CE2-CB 4.34Å; Y87-D108 WeakPolarHBondContact CE2-OD2 3.39Å; Y87-D108 PolarHBondContact OH-OD2 2.92Å
88L96.2Very high92.8Very high12 Ų1234.5 Ų34.56%0.06317%0.174CC..Hα-helixtrans-64.3-34.2178.4-67.2177.1000112.4C50 F53 L84 K85 S90 F91 I105C50-L88 HydrophobicContact CB-CD1 3.83Å; F53-L88 HydrophobicContact CD2-CB 4.39Å; F53-L88 HydrophobicContact CD2-CD2 4.04Å; F53-L88 HydrophobicContact CE2-CD2 4.29Å; L84-L88 HydrophobicContact CD1-CD1 4.38Å; L84-L88 HydrophobicContact CD1-CG 4.23Å; L84-L88 HydrophobicContact CG-CD1 4.33Å; L84-L88 WeakPolarHBondContact O-CG 3.2Å; L84-L88 PolarHBondContact O-N 2.8Å; K85-L88 PolarHBondContact O-N 2.88Å; L88-S90 PolarHBondContact O-N 3.04Å; L88-F91 PolarHBondContact O-N 2.94Å; L88-I105 HydrophobicContact CD2-CD1 3.94Å; L88-I105 HydrophobicContact CD2-CG1 4.37Å
89F93.4Very high92.6Very high50 Ų5037.8 Ų37.822%0.21919%0.189CC..Hα-helixtrans-68-23173.1-73.3-10000113.6Y23 K85 L86 Y87 F91 R92Y23-F89 AromaticContact CD1-CD2 3.63Å; Y23-F89 HydrophobicContact CD1-CD2 3.63Å; Y23-F89 HydrophobicContact CD1-CE2 4.2Å; Y23-F89 AromaticContact CE1-CD2 3.58Å; Y23-F89 HydrophobicContact CE1-CD2 3.58Å; Y23-F89 AromaticContact CE1-CE2 3.73Å; Y23-F89 HydrophobicContact CE1-CE2 3.73Å; K85-F89 HydrophobicContact CD-CE2 4.18Å; K85-F89 HydrophobicContact CD-CZ 4.44Å; K85-F89 HydrophobicContact CG-CD2 4.36Å; K85-F89 HydrophobicContact CG-CE2 4Å; K85-F89 HydrophobicContact CG-CZ 4.14Å; K85-F89 WeakPolarHBondContact O-CG 3.38Å; K85-F89 PolarHBondContact O-N 2.81Å; L86-F89 PolarHBondContact O-N 2.87Å; Y87-F89 VanDerWaalsContact C-N 3.29Å; Y87-F89 PolarHBondContact O-N 3.46Å; F89-F91 PolarHBondContact O-N 2.72Å; F89-R92 VanDerWaalsContact O-CB 3.22Å; F89-R92 WeakPolarHBondContact O-CB 3.34Å; F89-R92 PolarHBondContact O-N 2.66Å; F89-R92 VanDerWaalsContact O-N 3.09Å
90S94.3Very high92.5Very high1 Ų141.1 Ų41.11%0.00721%0.207CC..THydrogen-bonded Turntrans-65.3-16.7174.590.10000113F25 D26 Y27 R28 L86 Y87 L88 R92F25-S90 CarbonylContact C-O 3.58Å; D26-S90 CarbonylContact C-O 3.6Å; D26-S90 VanDerWaalsContact O-CB 3.24Å; D26-S90 WeakPolarHBondContact O-CB 3.43Å; Y27-S90 WeakPolarHBondContact CA-O 3.49Å; Y27-S90 PolarHBondContact N-O 3.49Å; Y27-S90 VanDerWaalsContact N-O 3.15Å; R28-S90 PolarHBondContact N-OG 3.31Å; R28-S90 VanDerWaalsContact N-OG 3.08Å; L86-S90 PolarHBondContact O-N 3.04Å; L86-S90 VanDerWaalsContact O-N 3.1Å; Y87-S90 WeakPolarHBondContact O-CA 3.07Å; Y87-S90 WeakPolarHBondContact O-CB 3.42Å; Y87-S90 PolarHBondContact O-N 3.15Å; Y87-S90 PolarHBondContact O-OG 2.88Å; L88-S90 PolarHBondContact O-N 3.04Å; S90-R92 VanDerWaalsContact C-N 3.33Å
91F94.4Very high92.5Very high0 Ų041 Ų410%021%0.206CC..THydrogen-bonded Turntrans-80-12.2173.7-73.7-98000113.8Y27 F53 T54 S55 Y87 L88 F89 N93 H94 I104 I105Y27-F91 HydrophobicContact CD2-CE1 4.11Å; Y27-F91 HydrophobicContact CD2-CE2 4.05Å; Y27-F91 AromaticContact CD2-CZ 3.75Å; Y27-F91 HydrophobicContact CD2-CZ 3.75Å; Y27-F91 HydrophobicContact CE2-CE1 4.23Å; Y27-F91 HydrophobicContact CE2-CE2 4.12Å; Y27-F91 AromaticContact CE2-CZ 3.62Å; Y27-F91 HydrophobicContact CE2-CZ 3.62Å; F53-F91 HydrophobicContact CE2-CB 3.77Å; F53-F91 HydrophobicContact CE2-CD1 4.38Å; F53-F91 HydrophobicContact CE2-CD2 4.15Å; F53-F91 AromaticContact CE2-CG 3.84Å; F53-F91 HydrophobicContact CE2-CG 3.84Å; F53-F91 HydrophobicContact CZ-CB 4Å; F53-F91 HydrophobicContact CZ-CD1 4.28Å; F53-F91 HydrophobicContact CZ-CG 4.12Å; T54-F91 CarbonylContact O-C 3.34Å; S55-F91 WeakPolarHBondContact CA-O 3.37Å; Y87-F91 HydrophobicContact CD1-CE2 4.36Å; Y87-F91 HydrophobicContact CD2-CE2 4.39Å; Y87-F91 AromaticContact CE1-CE2 3.75Å; Y87-F91 HydrophobicContact CE1-CE2 3.75Å; Y87-F91 HydrophobicContact CE1-CZ 4.4Å; Y87-F91 AromaticContact CE2-CE2 3.8Å; Y87-F91 HydrophobicContact CE2-CE2 3.8Å; Y87-F91 HydrophobicContact CE2-CZ 4.31Å; Y87-F91 AromaticContact CZ-CE2 3.44Å; Y87-F91 VanDerWaalsContact CZ-CE2 3.44Å; Y87-F91 AromaticContact CZ-CZ 3.82Å; Y87-F91 WeakPolarHBondContact O-CD2 3.3Å; Y87-F91 WeakPolarHBondContact OH-CZ 3.46Å; L88-F91 PolarHBondContact O-N 2.94Å; F89-F91 PolarHBondContact O-N 2.72Å; F91-N93 VanDerWaalsContact C-N 3.29Å; F91-N93 PolarHBondContact O-N 3.38Å; F91-N93 VanDerWaalsContact O-N 3.15Å; F91-H94 WeakPolarHBondContact O-CB 3.48Å; F91-H94 PolarHBondContact O-N 2.97Å; F91-I104 HydrophobicContact CE1-CG2 4.27Å; F91-I104 HydrophobicContact CZ-CG2 3.99Å; F91-I105 HydrophobicContact CE1-CG1 4.39Å; F91-I105 HydrophobicContact CE2-CG1 4.03Å; F91-I105 HydrophobicContact CZ-CD1 4.45Å; F91-I105 HydrophobicContact CZ-CG1 3.76Å
92R91.7Very high92.7Very high121 Ų12137.8 Ų37.846%0.45718%0.184SC..THydrogen-bonded Turntrans-55.3-40.1-168.8-178178.2-174.180.43.9113.9F25 T54 F89 S90F25-R92 HydrophobicContact CB-CB 4.28Å; F25-R92 HydrophobicContact CD1-CB 3.81Å; F25-R92 HydrophobicContact CD1-CG 4.19Å; F25-R92 HydrophobicContact CG-CB 4.37Å; T54-R92 HydrophobicContact CG2-CB 4.49Å; T54-R92 HydrophobicContact CG2-CG 4.13Å; T54-R92 WeakPolarHBondContact O-CA 3.49Å; F89-R92 VanDerWaalsContact O-CB 3.22Å; F89-R92 WeakPolarHBondContact O-CB 3.34Å; F89-R92 PolarHBondContact O-N 2.66Å; F89-R92 VanDerWaalsContact O-N 3.09Å; S90-R92 VanDerWaalsContact C-N 3.33Å
93N88.2Confident93Very high84 Ų8439.6 Ų39.645%0.44919%0.194SC..THydrogen-bonded Turntrans-1089.6176-60.4-20.1000112.4F25 L56 F91F25-N93 HydrophobicContact CB-CB 4.14Å; F25-N93 VanDerWaalsContact CB-ND2 3.26Å; F25-N93 WeakPolarHBondContact CB-ND2 3.16Å; F25-N93 VanDerWaalsContact O-CB 3.32Å; F25-N93 WeakPolarHBondContact O-CB 3.49Å; F25-N93 PolarHBondContact O-N 3.26Å; L56-N93 HydrophobicContact CD1-CB 4.48Å; F91-N93 VanDerWaalsContact C-N 3.29Å; F91-N93 PolarHBondContact O-N 3.38Å; F91-N93 VanDerWaalsContact O-N 3.15Å
94H87.1Confident93.1Very high55 Ų5541.4 Ų41.426%0.25520%0.204SC..  trans-85.8128.3176.5-168.468.6000110L56 F91L56-H94 PolarHBondContact N-O 3.29Å; F91-H94 WeakPolarHBondContact O-CB 3.48Å; F91-H94 PolarHBondContact O-N 2.97Å
95G85.5Confident93.2Very high34 Ų3441.2 Ų41.235%0.35120%0.203SC..BIsolated β-bridgetrans-95.9109.218000000111.3L56L56-G95 VanDerWaalsContact O-CA 3.29Å; L56-G95 WeakPolarHBondContact O-CA 3.35Å
96D86.9Confident93.4Very high31 Ų3138 Ų3817%0.16619%0.189CC..  trans-154.4161.3176.2-150-8.5000112.3L56 P58 D100 I104L56-D96 PolarHBondContact O-N 3.21Å; L56-D96 VanDerWaalsContact O-N 3.13Å; P58-D96 WeakPolarHBondContact CD-O 3.46Å; D96-D100 WeakPolarHBondContact OD1-CB 3.21Å; D96-I104 WeakPolarHBondContact OD2-CD1 3.35Å
97F88.6Confident93.6Very high102 Ų10241.4 Ų41.445%0.44721%0.208SC..  trans-68.6155.9175.5-68.8-71.6000111.4P58 I59 E99 D100 C101P58-F97 HydrophobicContact CG-CD1 4.27Å; P58-F97 HydrophobicContact CG-CD2 4.27Å; P58-F97 HydrophobicContact CG-CE1 4.16Å; P58-F97 HydrophobicContact CG-CE2 4.15Å; P58-F97 HydrophobicContact CG-CG 4.33Å; P58-F97 HydrophobicContact CG-CZ 4.1Å; I59-F97 HydrophobicContact CD1-CE1 4.39Å; I59-F97 HydrophobicContact CD1-CZ 4.18Å; F97-E99 VanDerWaalsContact C-N 3.3Å; F97-E99 PolarHBondContact O-N 2.99Å; F97-D100 HydrophobicContact CB-CB 4.44Å; F97-D100 PolarHBondContact O-N 3.23Å; F97-C101 WeakPolarHBondContact O-CB 3.39Å; F97-C101 PolarHBondContact O-N 2.97Å; F97-C101 PolarHBondContact O-SG 3.46Å
98H90.1Very high93.7Very high22 Ų2242.3 Ų42.310%0.10221%0.212CC..Hα-helixtrans-63.7-40.8-175.4-60.3-9.8000111.3D64 M102 F124 P134D64-H98 VanDerWaalsContact CG-CE1 3.48Å; D64-H98 IonicContact OD2-CE1 2.65Å; D64-H98 PolarHBondContact OD2-CE1 3.18Å; D64-H98 VanDerWaalsContact OD2-CE1 3.26Å; H98-M102 WeakPolarHBondContact O-CG 3.41Å; H98-M102 PolarHBondContact O-N 2.83Å; H98-M102 VanDerWaalsContact O-N 3.16Å; H98-F124 HydrophobicContact CB-CD1 4.41Å; H98-F124 HydrophobicContact CB-CD2 4.1Å; H98-F124 HydrophobicContact CB-CE1 4.09Å; H98-F124 HydrophobicContact CB-CE2 3.76Å; H98-F124 HydrophobicContact CB-CG 4.42Å; H98-F124 HydrophobicContact CB-CZ 3.75Å; H98-F124 AromaticContact CD2-CD1 3.63Å; H98-F124 AromaticContact CD2-CG 3.71Å; H98-F124 AromaticContact CE1-CD1 3.78Å; H98-F124 AromaticContact CE1-CE1 3.89Å; H98-F124 AromaticContact CG-CD1 3.67Å; H98-F124 AromaticContact CG-CE1 3.6Å; H98-F124 AromaticContact CG-CG 3.96Å; H98-F124 AromaticContact CG-CZ 3.81Å; H98-F124 AromaticContact ND1-CD1 3.75Å; H98-F124 AromaticContact ND1-CE1 3.47Å; H98-F124 WeakPolarHBondContact ND1-CE1 3.4Å; H98-F124 AromaticContact ND1-CZ 3.99Å; H98-F124 AromaticContact NE2-CD1 3.72Å; H98-P134 HydrophobicContact CB-CG 3.95Å
99E93.1Very high93.8Very high87 Ų8741.8 Ų41.841%0.40721%0.21SC..Hα-helixtrans-63.2-43.8177.6-60.589.8155.500111.8F97 M102 N103 P134F97-E99 VanDerWaalsContact C-N 3.3Å; F97-E99 PolarHBondContact O-N 2.99Å; E99-M102 PolarHBondContact O-N 2.84Å; E99-N103 PolarHBondContact O-N 3.28Å; E99-N103 PolarHBondContact O-ND2 3.16Å; E99-P134 HydrophobicContact CG-CB 4.32Å; E99-P134 HydrophobicContact CG-CG 4.23Å
100D95.1Very high94Very high73 Ų7341 Ų4139%0.3921%0.207SC..Hα-helixtrans-68.5-45.9179.4-68.7-36000110.5D96 F97 M102 N103 I104D96-D100 WeakPolarHBondContact OD1-CB 3.21Å; F97-D100 HydrophobicContact CB-CB 4.44Å; F97-D100 PolarHBondContact O-N 3.23Å; D100-M102 VanDerWaalsContact C-N 3.29Å; D100-M102 PolarHBondContact O-N 3.47Å; D100-N103 PolarHBondContact O-N 3.48Å; D100-N103 VanDerWaalsContact O-N 3.09Å; D100-I104 VanDerWaalsContact O-CG1 3.29Å; D100-I104 WeakPolarHBondContact O-CG1 3.36Å; D100-I104 PolarHBondContact O-N 2.84Å
101C95.2Very high94.2Very high0 Ų048.9 Ų48.90%024%0.244CC..Hα-helixtrans-50-47.3172.5-82.90000112.3F53 F97 N103 I104 I105F53-C101 HydrophobicContact CZ-CB 4.46Å; F97-C101 WeakPolarHBondContact O-CB 3.39Å; F97-C101 PolarHBondContact O-N 2.97Å; F97-C101 PolarHBondContact O-SG 3.46Å; C101-N103 PolarHBondContact O-N 3.07Å; C101-I104 PolarHBondContact O-N 3.3Å; C101-I105 WeakPolarHBondContact O-CB 3.44Å; C101-I105 WeakPolarHBondContact O-CD1 3.45Å; C101-I105 WeakPolarHBondContact O-CG1 3.18Å; C101-I105 PolarHBondContact O-N 3.42Å
102M98Very high94.4Very high0 Ų050.9 Ų50.90%025%0.254CS..Hα-helixtrans-66.9-38-178.2-63.9-46.191.700112.2F53 I68 H98 E99 D100 I105 M106 V120 G122 F124 P134 T136F53-M102 HydrophobicContact CE1-CE 4.31Å; F53-M102 HydrophobicContact CZ-CE 4.4Å; I68-M102 HydrophobicContact CD1-CE 3.62Å; I68-M102 HydrophobicContact CD1-SD 3.87Å; I68-M102 HydrophobicContact CG1-CE 4.29Å; I68-M102 HydrophobicContact CG1-SD 4.07Å; I68-M102 HydrophobicContact CG2-SD 4.39Å; H98-M102 WeakPolarHBondContact O-CG 3.41Å; H98-M102 PolarHBondContact O-N 2.83Å; H98-M102 VanDerWaalsContact O-N 3.16Å; E99-M102 PolarHBondContact O-N 2.84Å; D100-M102 VanDerWaalsContact C-N 3.29Å; D100-M102 PolarHBondContact O-N 3.47Å; M102-I105 HydrophobicContact CE-CD1 4.01Å; M102-M106 PolarHBondContact O-N 3.09Å; M102-M106 VanDerWaalsContact O-N 3.07Å; M102-V120 HydrophobicContact CB-CG1 4.17Å; M102-V120 HydrophobicContact CG-CG1 4.46Å; M102-V120 HydrophobicContact SD-CG1 3.87Å; M102-G122 VanDerWaalsContact SD-CA 3.59Å; M102-F124 HydrophobicContact CE-CE2 3.84Å; M102-F124 HydrophobicContact CE-CZ 3.65Å; M102-F124 HydrophobicContact SD-CE2 4.25Å; M102-P134 HydrophobicContact CB-CB 4.38Å; M102-P134 HydrophobicContact CG-CB 3.81Å; M102-P134 HydrophobicContact CG-CG 4.06Å; M102-T136 HydrophobicContact CB-CG2 4.3Å
103N98.3Very high94.7Very high61 Ų6145.2 Ų45.233%0.32623%0.233SC..Hα-helixtrans-72-39.3177.5-76.1-74.3000112.2E99 D100 C101 M106 N107 T136E99-N103 PolarHBondContact O-N 3.28Å; E99-N103 PolarHBondContact O-ND2 3.16Å; D100-N103 PolarHBondContact O-N 3.48Å; D100-N103 VanDerWaalsContact O-N 3.09Å; C101-N103 PolarHBondContact O-N 3.07Å; N103-M106 PolarHBondContact O-N 3.24Å; N103-N107 WeakPolarHBondContact O-CB 3.28Å; N103-N107 PolarHBondContact O-N 3Å; N103-N107 PolarHBondContact O-ND2 3.27Å; N103-T136 PolarHBondContact OD1-OG1 3.11Å
104I97.6Very high95.2Very high39 Ų3944.7 Ų44.720%0.223%0.23CC..Hα-helixtrans-59.5-49.7174.1-68.6168.2000110Y27 F91 D96 D100 C101 M106 N107 D108Y27-I104 HydrophobicContact CE2-CG2 3.66Å; Y27-I104 VanDerWaalsContact OH-CG2 3.25Å; Y27-I104 WeakPolarHBondContact OH-CG2 3.35Å; F91-I104 HydrophobicContact CE1-CG2 4.27Å; F91-I104 HydrophobicContact CZ-CG2 3.99Å; D96-I104 WeakPolarHBondContact OD2-CD1 3.35Å; D100-I104 VanDerWaalsContact O-CG1 3.29Å; D100-I104 WeakPolarHBondContact O-CG1 3.36Å; D100-I104 PolarHBondContact O-N 2.84Å; C101-I104 PolarHBondContact O-N 3.3Å; I104-M106 VanDerWaalsContact C-N 3.27Å; I104-M106 PolarHBondContact O-N 2.98Å; I104-N107 PolarHBondContact O-N 3.27Å; I104-N107 VanDerWaalsContact O-N 3.11Å; I104-D108 PolarHBondContact O-N 3.24Å
105I98Very high95.7Very high0 Ų042.1 Ų42.10%022%0.218CC..Hα-helixtrans-54.9-45175.7-68.4167.1000111.3F53 I68 I70 Y87 L88 F91 C101 M102 L109 V120F53-I105 HydrophobicContact CE2-CD1 3.9Å; F53-I105 HydrophobicContact CZ-CD1 4.28Å; I68-I105 HydrophobicContact CD1-CD1 3.64Å; I70-I105 HydrophobicContact CD1-CG2 3.98Å; Y87-I105 HydrophobicContact CE1-CB 4.41Å; Y87-I105 HydrophobicContact CE1-CG1 3.98Å; Y87-I105 HydrophobicContact CE1-CG2 4.28Å; Y87-I105 VanDerWaalsContact OH-CA 3.28Å; Y87-I105 WeakPolarHBondContact OH-CA 3.31Å; L88-I105 HydrophobicContact CD2-CD1 3.94Å; L88-I105 HydrophobicContact CD2-CG1 4.37Å; F91-I105 HydrophobicContact CE1-CG1 4.39Å; F91-I105 HydrophobicContact CE2-CG1 4.03Å; F91-I105 HydrophobicContact CZ-CD1 4.45Å; F91-I105 HydrophobicContact CZ-CG1 3.76Å; C101-I105 WeakPolarHBondContact O-CB 3.44Å; C101-I105 WeakPolarHBondContact O-CD1 3.45Å; C101-I105 WeakPolarHBondContact O-CG1 3.18Å; C101-I105 PolarHBondContact O-N 3.42Å; M102-I105 HydrophobicContact CE-CD1 4.01Å; I105-L109 HydrophobicContact CG2-CD1 3.99Å; I105-L109 WeakPolarHBondContact O-CB 3.45Å; I105-L109 WeakPolarHBondContact O-CD1 3.41Å; I105-L109 WeakPolarHBondContact O-CG 3.35Å; I105-L109 PolarHBondContact O-N 3.35Å; I105-V120 HydrophobicContact CB-CG1 4.5Å; I105-V120 HydrophobicContact CG2-CG1 4.15Å; I105-V120 HydrophobicContact CG2-CG2 4.16Å
106M98.7Very high96.4Very high10 Ų1041.9 Ų41.95%0.04921%0.208CC..Hα-helixtrans-65.6-44.1178.2-169.1176.464.100112M102 N103 I104 L109 I110 I118 V120 T136 N137M102-M106 PolarHBondContact O-N 3.09Å; M102-M106 VanDerWaalsContact O-N 3.07Å; N103-M106 PolarHBondContact O-N 3.24Å; I104-M106 VanDerWaalsContact C-N 3.27Å; I104-M106 PolarHBondContact O-N 2.98Å; M106-L109 PolarHBondContact O-N 3.29Å; M106-I110 HydrophobicContact CE-CD1 4.37Å; M106-I110 HydrophobicContact CG-CD1 3.79Å; M106-I110 HydrophobicContact CG-CG1 4.32Å; M106-I110 VanDerWaalsContact O-CG1 3.24Å; M106-I110 WeakPolarHBondContact O-CG1 3.47Å; M106-I110 PolarHBondContact O-N 3.31Å; M106-I110 HydrophobicContact SD-CD1 4.4Å; M106-I118 HydrophobicContact CG-CG2 3.92Å; M106-I118 HydrophobicContact SD-CG2 4.25Å; M106-V120 HydrophobicContact CB-CB 4.47Å; M106-V120 HydrophobicContact CB-CG2 3.73Å; M106-V120 HydrophobicContact CG-CG2 4.15Å; M106-T136 HydrophobicContact CB-CG2 4.04Å; M106-T136 HydrophobicContact CE-CG2 3.85Å; M106-T136 WeakPolarHBondContact CE-OG1 3.32Å; M106-T136 HydrophobicContact CG-CG2 4.49Å; M106-T136 HydrophobicContact SD-CG2 3.74Å; M106-N137 VanDerWaalsContact SD-C 3.54Å
107N98.6Very high96.9Very high88 Ų8840.4 Ų40.447%0.47120%0.2SC..Hα-helixtrans-62.9-47.4-177.3-71.4-21.2000112N103 I104 L109 I110 E111N103-N107 WeakPolarHBondContact O-CB 3.28Å; N103-N107 PolarHBondContact O-N 3Å; N103-N107 PolarHBondContact O-ND2 3.27Å; I104-N107 PolarHBondContact O-N 3.27Å; I104-N107 VanDerWaalsContact O-N 3.11Å; N107-L109 VanDerWaalsContact C-N 3.26Å; N107-L109 PolarHBondContact O-N 2.52Å; N107-I110 WeakPolarHBondContact O-CB 3.21Å; N107-I110 PolarHBondContact O-N 2.95Å; N107-I110 VanDerWaalsContact O-N 3.15Å; N107-E111 PolarHBondContact O-N 3.38Å
108D98.5Very high97.4Very high19 Ų1935.5 Ų35.510%0.10218%0.179CC..Hα-helixtrans-62.7-37.4178.6-63.8-22.5000111.4Y27 P29 L32 Y87 I104 E111 L112Y27-D108 VanDerWaalsContact OH-CG 3.27Å; Y27-D108 PolarHBondContact OH-OD1 2.87Å; Y27-D108 VanDerWaalsContact OH-OD1 3.11Å; Y27-D108 PolarHBondContact OH-OD2 3.33Å; P29-D108 HydrophobicContact CB-CB 4.48Å; L32-D108 HydrophobicContact CD1-CB 3.95Å; Y87-D108 HydrophobicContact CE2-CB 4.34Å; Y87-D108 WeakPolarHBondContact CE2-OD2 3.39Å; Y87-D108 PolarHBondContact OH-OD2 2.92Å; I104-D108 PolarHBondContact O-N 3.24Å; D108-E111 PolarHBondContact O-N 3.31Å; D108-L112 VanDerWaalsContact O-CB 3.3Å; D108-L112 WeakPolarHBondContact O-CB 3.5Å; D108-L112 PolarHBondContact O-N 3.07Å
109L98.6Very high97.8Very high1 Ų135 Ų351%0.00518%0.177CC..Hα-helixtrans-71.3-33.9176.2-72.4176.8000112.9L32 I70 V79 L84 I105 M106 N107 L112 M113 I118L32-L109 HydrophobicContact CD1-CD2 4.4Å; L32-L109 HydrophobicContact CD2-CD2 4.26Å; I70-L109 HydrophobicContact CD1-CD1 3.97Å; I70-L109 HydrophobicContact CG2-CD1 3.95Å; V79-L109 HydrophobicContact CB-CD2 4.26Å; V79-L109 HydrophobicContact CG1-CD2 4.42Å; V79-L109 HydrophobicContact CG2-CD2 4.03Å; L84-L109 HydrophobicContact CD1-CD2 4.26Å; I105-L109 HydrophobicContact CG2-CD1 3.99Å; I105-L109 WeakPolarHBondContact O-CB 3.45Å; I105-L109 WeakPolarHBondContact O-CD1 3.41Å; I105-L109 WeakPolarHBondContact O-CG 3.35Å; I105-L109 PolarHBondContact O-N 3.35Å; M106-L109 PolarHBondContact O-N 3.29Å; N107-L109 VanDerWaalsContact C-N 3.26Å; N107-L109 PolarHBondContact O-N 2.52Å; L109-L112 HydrophobicContact CD2-CD2 4.48Å; L109-M113 HydrophobicContact CB-CE 3.82Å; L109-M113 HydrophobicContact CD2-CE 4.02Å; L109-M113 HydrophobicContact CG-CE 4.4Å; L109-M113 WeakPolarHBondContact O-CB 3.35Å; L109-M113 WeakPolarHBondContact O-CE 3.26Å; L109-M113 PolarHBondContact O-N 2.96Å; L109-I118 HydrophobicContact CB-CD1 3.62Å; L109-I118 HydrophobicContact CD1-CD1 3.95Å; L109-I118 HydrophobicContact CG-CD1 4.44Å
110I98.5Very high98.1Very high32 Ų3230.9 Ų30.916%0.16416%0.157CC..Hα-helixtrans-65.1-47171.7-71.2164.4000109.8M106 N107 L112 M113 D114 P115 I118 Y138M106-I110 HydrophobicContact CE-CD1 4.37Å; M106-I110 HydrophobicContact CG-CD1 3.79Å; M106-I110 HydrophobicContact CG-CG1 4.32Å; M106-I110 VanDerWaalsContact O-CG1 3.24Å; M106-I110 WeakPolarHBondContact O-CG1 3.47Å; M106-I110 PolarHBondContact O-N 3.31Å; M106-I110 HydrophobicContact SD-CD1 4.4Å; N107-I110 WeakPolarHBondContact O-CB 3.21Å; N107-I110 PolarHBondContact O-N 2.95Å; N107-I110 VanDerWaalsContact O-N 3.15Å; I110-L112 VanDerWaalsContact C-N 3.34Å; I110-L112 PolarHBondContact O-N 3.47Å; I110-M113 PolarHBondContact O-N 3.01Å; I110-D114 WeakPolarHBondContact O-CA 3.28Å; I110-D114 PolarHBondContact O-N 3.23Å; I110-P115 HydrophobicContact CG1-CG 4.38Å; I110-I118 HydrophobicContact CD1-CG2 4.11Å; I110-I118 HydrophobicContact CG1-CG2 3.73Å; I110-Y138 HydrophobicContact CD1-CD1 3.71Å; I110-Y138 HydrophobicContact CD1-CD2 4.09Å; I110-Y138 HydrophobicContact CD1-CE1 4.34Å; I110-Y138 HydrophobicContact CD1-CG 3.54Å; I110-Y138 HydrophobicContact CG1-CD1 3.88Å; I110-Y138 HydrophobicContact CG1-CE1 4.3Å; I110-Y138 HydrophobicContact CG1-CG 4.24Å; I110-Y138 HydrophobicContact CG2-CE1 4.22Å
111E98.3Very high98.3Very high168 Ų16830.1 Ų30.179%0.78515%0.149SC*.Hα-helixtrans-60.7-43.7178.8-175.3173.4179.200111.5N107 D108N107-E111 PolarHBondContact O-N 3.38Å; D108-E111 PolarHBondContact O-N 3.31Å
112L97.9Very high98.4Very high41 Ų4130.1 Ų30.122%0.21515%0.149CC..Hα-helixtrans-65.9-44178.9-178.873.9000113.3L32 V79 D108 L109 I110L32-L112 HydrophobicContact CB-CD1 4.09Å; L32-L112 HydrophobicContact CB-CD2 3.8Å; L32-L112 HydrophobicContact CB-CG 4.45Å; L32-L112 HydrophobicContact CD1-CD2 4.45Å; L32-L112 HydrophobicContact CD2-CD2 4.35Å; L32-L112 HydrophobicContact CG-CD2 4.43Å; V79-L112 HydrophobicContact CB-CD2 3.88Å; V79-L112 HydrophobicContact CG2-CD2 3.67Å; D108-L112 VanDerWaalsContact O-CB 3.3Å; D108-L112 WeakPolarHBondContact O-CB 3.5Å; D108-L112 PolarHBondContact O-N 3.07Å; L109-L112 HydrophobicContact CD2-CD2 4.48Å; I110-L112 VanDerWaalsContact C-N 3.34Å; I110-L112 PolarHBondContact O-N 3.47Å
113M98.1Very high98.5Very high3 Ų331.8 Ų31.82%0.01516%0.156CC..Hα-helixtrans-108.3-22-165-64.8-173.1-7200115.2Y72 K77 V79 L109 I110 P115 I118Y72-M113 HydrophobicContact CD2-CE 4.2Å; Y72-M113 HydrophobicContact CD2-SD 4.04Å; Y72-M113 HydrophobicContact CE2-CE 4.38Å; Y72-M113 HydrophobicContact CE2-SD 3.69Å; Y72-M113 HydrophobicContact CG-CE 4.41Å; K77-M113 HydrophobicContact CB-CB 4.48Å; V79-M113 HydrophobicContact CB-CE 4.36Å; V79-M113 HydrophobicContact CB-CG 4.28Å; V79-M113 HydrophobicContact CB-SD 3.61Å; V79-M113 HydrophobicContact CG1-CE 4.25Å; V79-M113 HydrophobicContact CG1-SD 3.74Å; V79-M113 PolarHBondContact N-SD 3.39Å; L109-M113 HydrophobicContact CB-CE 3.82Å; L109-M113 HydrophobicContact CD2-CE 4.02Å; L109-M113 HydrophobicContact CG-CE 4.4Å; L109-M113 WeakPolarHBondContact O-CB 3.35Å; L109-M113 WeakPolarHBondContact O-CE 3.26Å; L109-M113 PolarHBondContact O-N 2.96Å; I110-M113 PolarHBondContact O-N 3.01Å; M113-P115 VanDerWaalsContact C-N 3.33Å; M113-I118 HydrophobicContact CE-CD1 4.03Å
114D98.2Very high98.4Very high73 Ų7329.3 Ų29.339%0.3914%0.142SC..  trans41.958.1-166.5176.427.5000111.3N75 I110 R140N75-D114 WeakPolarHBondContact CB-O 3.42Å; N75-D114 PolarHBondContact ND2-O 2.95Å; I110-D114 WeakPolarHBondContact O-CA 3.28Å; I110-D114 PolarHBondContact O-N 3.23Å; D114-R140 IonicContact OD1-CZ 3.71Å; D114-R140 IonicContact OD1-NE 3.64Å; D114-R140 IonicContact OD1-NH2 3.02Å; D114-R140 PolarHBondContact OD1-NH2 3.26Å; D114-R140 IonicContact OD2-CZ 3.82Å; D114-R140 IonicContact OD2-NH2 2.62Å; D114-R140 PolarHBondContact OD2-NH2 3.39Å
115P98.7Very high98.3Very high0 Ų030.4 Ų30.40%015%0.151CC..  trans-70.8159.3-169.431.6-35.5000111.3I110 M113 I118I110-P115 HydrophobicContact CG1-CG 4.38Å; M113-P115 VanDerWaalsContact C-N 3.33Å; P115-I118 HydrophobicContact CG-CB 4.05Å; P115-I118 HydrophobicContact CG-CG2 3.93Å
116H98.7Very high98.1Very high29 Ų2932.8 Ų32.813%0.13417%0.167CC..SBendtrans-65.5-45.5168.6-74.9-34000111.2I73 P74 N75 R140 Y145I73-H116 HydrophobicContact CB-CB 4.22Å; I73-H116 HydrophobicContact CG2-CB 3.99Å; I73-H116 PolarHBondContact O-N 3.37Å; P74-H116 PolarHBondContact O-CD2 3.5Å; N75-H116 PolarHBondContact OD1-CE1 2.85Å; H116-R140 PolarHBondContact O-N 3.37Å; H116-Y145 HydrophobicContact CB-CD1 3.85Å; H116-Y145 HydrophobicContact CB-CD2 3.71Å; H116-Y145 HydrophobicContact CB-CE1 3.7Å; H116-Y145 HydrophobicContact CB-CE2 3.59Å; H116-Y145 HydrophobicContact CB-CG 3.86Å; H116-Y145 AromaticContact CD2-CZ 3.79Å; H116-Y145 AromaticContact CG-CE2 3.48Å; H116-Y145 VanDerWaalsContact CG-CE2 3.48Å; H116-Y145 AromaticContact CG-CZ 3.53Å; H116-Y145 AromaticContact ND1-CE2 3.55Å; H116-Y145 WeakPolarHBondContact O-CB 3.19Å
117Y98.9Very high97.7Very high0 Ų036.9 Ų36.90%018%0.182CC..EExtended strand (participates in β ladder)trans-146.1145.5178.5175.3-95.7000109.8F45 Y72 I73 E119 Y135 N137 Y138 M148 A149 R152F45-Y117 AromaticContact CE1-CD1 3.75Å; F45-Y117 HydrophobicContact CE1-CD1 3.75Å; F45-Y117 AromaticContact CE1-CE1 3.92Å; F45-Y117 HydrophobicContact CE1-CE1 3.92Å; F45-Y117 AromaticContact CZ-CD1 3.88Å; F45-Y117 HydrophobicContact CZ-CD1 3.88Å; F45-Y117 AromaticContact CZ-CE1 3.96Å; F45-Y117 HydrophobicContact CZ-CE1 3.96Å; Y72-Y117 CarbonylContact C-O 3.57Å; Y72-Y117 WeakPolarHBondContact CA-O 3.2Å; Y72-Y117 VanDerWaalsContact CB-O 3.3Å; Y72-Y117 WeakPolarHBondContact CB-O 3.28Å; I73-Y117 PolarHBondContact N-O 3.05Å; I73-Y117 PolarHBondContact O-N 3.18Å; Y117-E119 HydrophobicContact CE1-CB 4.12Å; Y117-E119 HydrophobicContact CE1-CG 3.94Å; Y117-E119 PolarHBondContact OH-OE2 2.77Å; Y117-Y135 PolarHBondContact OH-OH 3.01Å; Y117-N137 HydrophobicContact CE2-CB 4.23Å; Y117-N137 PolarHBondContact OH-ND2 2.87Å; Y117-Y138 CarbonylContact C-O 3.5Å; Y117-Y138 WeakPolarHBondContact CA-O 3.43Å; Y117-Y138 VanDerWaalsContact CD2-O 3.23Å; Y117-Y138 WeakPolarHBondContact CD2-O 3.48Å; Y117-M148 HydrophobicContact CD1-CE 4.23Å; Y117-M148 HydrophobicContact CD2-CG 4.38Å; Y117-M148 HydrophobicContact CD2-SD 4.42Å; Y117-M148 HydrophobicContact CE1-CE 4.4Å; Y117-M148 HydrophobicContact CE2-CG 4.49Å; Y117-M148 HydrophobicContact CG-CE 4.37Å; Y117-M148 HydrophobicContact CG-SD 4.35Å; Y117-A149 HydrophobicContact CD2-CB 4.24Å; Y117-A149 HydrophobicContact CE2-CB 3.86Å; Y117-R152 WeakPolarHBondContact OH-CD 3.34Å; Y117-R152 PolarHBondContact OH-NE 2.84Å
118I98.9Very high97.3Very high0 Ų037.1 Ų37.10%020%0.204CC..EExtended strand (participates in β ladder)trans-147.7149.8169.9-175.4164.6000110.4I70 S71 M106 L109 I110 M113 P115 N137 Y138I70-I118 HydrophobicContact CG2-CD1 4.3Å; I70-I118 HydrophobicContact CG2-CG1 4.43Å; S71-I118 CarbonylContact O-C 3.59Å; S71-I118 WeakPolarHBondContact O-CA 3.39Å; M106-I118 HydrophobicContact CG-CG2 3.92Å; M106-I118 HydrophobicContact SD-CG2 4.25Å; L109-I118 HydrophobicContact CB-CD1 3.62Å; L109-I118 HydrophobicContact CD1-CD1 3.95Å; L109-I118 HydrophobicContact CG-CD1 4.44Å; I110-I118 HydrophobicContact CD1-CG2 4.11Å; I110-I118 HydrophobicContact CG1-CG2 3.73Å; M113-I118 HydrophobicContact CE-CD1 4.03Å; P115-I118 HydrophobicContact CG-CB 4.05Å; P115-I118 HydrophobicContact CG-CG2 3.93Å; I118-N137 CarbonylContact O-C 3.6Å; I118-N137 VanDerWaalsContact O-CA 3.3Å; I118-N137 WeakPolarHBondContact O-CA 3.5Å; I118-N137 WeakPolarHBondContact O-CB 3.11Å; I118-Y138 HydrophobicContact CG2-CD1 4.05Å; I118-Y138 HydrophobicContact CG2-CG 4.47Å; I118-Y138 PolarHBondContact N-O 3.33Å; I118-Y138 PolarHBondContact O-N 3.15Å
119E98.9Very high97Very high12 Ų1238.6 Ų38.66%0.05622%0.224CC..EExtended strand (participates in β ladder)trans-140.3147.6167.360.7-174.4-160.200110.7I70 S71 Y117 Y135 T136 N137 R152I70-E119 WeakPolarHBondContact CA-O 3.39Å; S71-E119 PolarHBondContact N-O 3.06Å; S71-E119 WeakPolarHBondContact O-CG 2.95Å; S71-E119 PolarHBondContact O-N 3.11Å; Y117-E119 HydrophobicContact CE1-CB 4.12Å; Y117-E119 HydrophobicContact CE1-CG 3.94Å; Y117-E119 PolarHBondContact OH-OE2 2.77Å; E119-Y135 HydrophobicContact CB-CE2 3.87Å; E119-Y135 HydrophobicContact CG-CE2 4.34Å; E119-Y135 PolarHBondContact OE2-OH 3.12Å; E119-T136 CarbonylContact C-O 3.51Å; E119-T136 VanDerWaalsContact CA-O 3.28Å; E119-T136 WeakPolarHBondContact CA-O 3.48Å; E119-N137 HydrophobicContact CB-CB 3.72Å; E119-R152 IonicContact OE1-CZ 3.73Å; E119-R152 IonicContact OE1-NH2 2.73Å; E119-R152 PolarHBondContact OE1-NH2 3.09Å; E119-R152 IonicContact OE2-CZ 3.23Å; E119-R152 VanDerWaalsContact OE2-CZ 3.23Å; E119-R152 IonicContact OE2-NE 2.8Å; E119-R152 PolarHBondContact OE2-NE 2.74Å; E119-R152 IonicContact OE2-NH2 2.85Å; E119-R152 PolarHBondContact OE2-NH2 2.91Å
120V98.8Very high96.8Very high0 Ų044.3 Ų44.30%025%0.254CS..EExtended strand (participates in β ladder)trans-126.7120.1175.1-177.40000107.4I68 I70 M102 I105 M106 T136I68-V120 HydrophobicContact CG2-CG1 3.76Å; I70-V120 HydrophobicContact CG1-CG2 4.49Å; I70-V120 HydrophobicContact CG2-CG2 4.43Å; M102-V120 HydrophobicContact CB-CG1 4.17Å; M102-V120 HydrophobicContact CG-CG1 4.46Å; M102-V120 HydrophobicContact SD-CG1 3.87Å; I105-V120 HydrophobicContact CB-CG1 4.5Å; I105-V120 HydrophobicContact CG2-CG1 4.15Å; I105-V120 HydrophobicContact CG2-CG2 4.16Å; M106-V120 HydrophobicContact CB-CB 4.47Å; M106-V120 HydrophobicContact CB-CG2 3.73Å; M106-V120 HydrophobicContact CG-CG2 4.15Å; V120-T136 HydrophobicContact CB-CG2 4.01Å; V120-T136 PolarHBondContact N-O 3.13Å; V120-T136 PolarHBondContact O-N 3.26Å
121W98.8Very high96.7Very high56 Ų5644.5 Ų44.521%0.21226%0.257CS..EExtended strand (participates in β ladder)trans-121.9108.3177.9-168.92.5000109.6I68 Y69 K123 Y135 H156I68-W121 CarbonylContact C-O 3.57Å; I68-W121 WeakPolarHBondContact CA-O 3.28Å; Y69-W121 PolarHBondContact N-O 2.59Å; Y69-W121 PolarHBondContact O-N 3.41Å; W121-K123 VanDerWaalsContact CZ2-CE 3.48Å; W121-Y135 HydrophobicContact CB-CD2 3.92Å; W121-Y135 HydrophobicContact CD2-CD2 4.39Å; W121-Y135 HydrophobicContact CG-CD2 4.02Å; W121-H156 AromaticContact CD2-CE1 3.83Å; W121-H156 AromaticContact CE2-CE1 3.6Å; W121-H156 AromaticContact CE2-NE2 3.97Å; W121-H156 AromaticContact CH2-CE1 3.98Å; W121-H156 AromaticContact CZ2-CE1 3.69Å
122G98.4Very high96.6Very high0 Ų039.8 Ų39.80%024%0.237CC..EExtended strand (participates in β ladder)trans-89.6135.5172.600000110.5M102 D133 P134M102-G122 VanDerWaalsContact SD-CA 3.59Å; G122-D133 CarbonylContact O-C 3.48Å; G122-D133 VanDerWaalsContact O-C 3.25Å; G122-D133 WeakPolarHBondContact O-CA 3.2Å; G122-P134 PolarHBondContact N-O 3.08Å; G122-P134 WeakPolarHBondContact O-CD 3.31Å
123K98.2Very high96.6Very high36 Ų3640.3 Ų40.316%0.15724%0.24CC..EExtended strand (participates in β ladder)trans-119.9105.1167.7-62-163.7178.2-164.30109.5A66 T67 Y69 W121 D133 E161A66-K123 CarbonylContact C-O 3.54Å; A66-K123 WeakPolarHBondContact CA-O 3.4Å; A66-K123 WeakPolarHBondContact CB-O 3.45Å; T67-K123 PolarHBondContact N-O 2.96Å; T67-K123 PolarHBondContact O-N 3.42Å; Y69-K123 HydrophobicContact CE2-CD 3.94Å; Y69-K123 HydrophobicContact CE2-CG 4.08Å; W121-K123 VanDerWaalsContact CZ2-CE 3.48Å; K123-D133 WeakPolarHBondContact CA-OD1 3.47Å; K123-D133 HydrophobicContact CG-CB 4.46Å; K123-E161 WeakPolarHBondContact CD-OE1 3.32Å; K123-E161 IonicContact NZ-OE1 2.63Å; K123-E161 PolarHBondContact NZ-OE1 3.35Å; K123-E161 IonicContact NZ-OE2 2.72Å; K123-E161 PolarHBondContact NZ-OE2 3.3Å; K123-E161 VanDerWaalsContact NZ-OE2 3.07Å
124F97.1Very high96.6Very high8 Ų841 Ų414%0.03524%0.244CC..EExtended strand (participates in β ladder)trans-93.8148.4-171.7-73.5-106.9000112.2F53 D64 F65 A66 H98 M102 S131 I132 D133 P134F53-F124 HydrophobicContact CD1-CE1 4.45Å; F53-F124 HydrophobicContact CD1-CZ 4.44Å; F53-F124 HydrophobicContact CE1-CE1 4.12Å; F53-F124 HydrophobicContact CE1-CZ 4.03Å; D64-F124 HydrophobicContact CB-CD1 4.31Å; F65-F124 CarbonylContact O-C 3.55Å; F65-F124 WeakPolarHBondContact O-CA 3.15Å; A66-F124 HydrophobicContact CB-CB 4.4Å; A66-F124 HydrophobicContact CB-CD1 3.67Å; A66-F124 HydrophobicContact CB-CD2 3.76Å; A66-F124 HydrophobicContact CB-CE1 3.74Å; A66-F124 HydrophobicContact CB-CE2 3.84Å; A66-F124 HydrophobicContact CB-CG 3.67Å; A66-F124 HydrophobicContact CB-CZ 3.83Å; H98-F124 HydrophobicContact CB-CD1 4.41Å; H98-F124 HydrophobicContact CB-CD2 4.1Å; H98-F124 HydrophobicContact CB-CE1 4.09Å; H98-F124 HydrophobicContact CB-CE2 3.76Å; H98-F124 HydrophobicContact CB-CG 4.42Å; H98-F124 HydrophobicContact CB-CZ 3.75Å; H98-F124 AromaticContact CD2-CD1 3.63Å; H98-F124 AromaticContact CD2-CG 3.71Å; H98-F124 AromaticContact CE1-CD1 3.78Å; H98-F124 AromaticContact CE1-CE1 3.89Å; H98-F124 AromaticContact CG-CD1 3.67Å; H98-F124 AromaticContact CG-CE1 3.6Å; H98-F124 AromaticContact CG-CG 3.96Å; H98-F124 AromaticContact CG-CZ 3.81Å; H98-F124 AromaticContact ND1-CD1 3.75Å; H98-F124 AromaticContact ND1-CE1 3.47Å; H98-F124 WeakPolarHBondContact ND1-CE1 3.4Å; H98-F124 AromaticContact ND1-CZ 3.99Å; H98-F124 AromaticContact NE2-CD1 3.72Å; M102-F124 HydrophobicContact CE-CE2 3.84Å; M102-F124 HydrophobicContact CE-CZ 3.65Å; M102-F124 HydrophobicContact SD-CE2 4.25Å; F124-S131 WeakPolarHBondContact O-CB 3.46Å; F124-I132 VanDerWaalsContact CB-O 3.31Å; F124-I132 WeakPolarHBondContact CB-O 3.25Å; F124-I132 WeakPolarHBondContact CD2-O 3.24Å; F124-I132 PolarHBondContact N-O 2.73Å; F124-D133 PolarHBondContact N-OD1 3.01Å; F124-P134 HydrophobicContact CE2-CG 4.38Å
125T96.1Very high96.7Very high63 Ų6339.1 Ų39.139%0.38723%0.232SC..PPolyproline II helixtrans-66.3147.3170.3600000110.9F65F65-T125 HydrophobicContact CB-CG2 4.01Å; F65-T125 PolarHBondContact O-N 3.09Å; F65-T125 PolarHBondContact O-OG1 3.29Å
126P93.9Very high96.7Very high50 Ų5040 Ų4033%0.32524%0.238SC..PPolyproline II helixtrans-68.7144.6-172.227.8-37000114.1I130 N165P126-I130 CarbonylContact C-O 3.49Å; P126-I130 VanDerWaalsContact CA-O 3.24Å; P126-I130 WeakPolarHBondContact CA-O 3.29Å; P126-N165 HydrophobicContact CG-CB 4.28Å; P126-N165 WeakPolarHBondContact CG-OD1 3.26Å
127R89.7Confident96.7Very high96 Ų9639.8 Ų39.836%0.36224%0.237SC..BIsolated β-bridgetrans-120.2129.4167.7-71-67.8-175.4-123.41.1109.6P63 D64 G129 I130P63-R127 VanDerWaalsContact C-NH2 3.3Å; P63-R127 PolarHBondContact O-NH2 2.66Å; D64-R127 IonicContact OD1-CZ 3.2Å; D64-R127 IonicContact OD1-NE 2.78Å; D64-R127 PolarHBondContact OD1-NE 2.84Å; D64-R127 IonicContact OD1-NH2 2.76Å; D64-R127 PolarHBondContact OD1-NH2 2.88Å; R127-G129 PolarHBondContact O-N 3.31Å; R127-G129 VanDerWaalsContact O-N 3.12Å; R127-I130 PolarHBondContact N-O 2.94Å; R127-I130 PolarHBondContact O-N 3.5Å
128G89.7Confident96.7Very high92 Ų9242.6 Ų42.695%0.94825%0.249SC*.THydrogen-bonded Turntrans58.425.6-17500000113.7
129G92.5Very high96.7Very high50 Ų5043 Ų4352%0.51525%0.252SS..THydrogen-bonded Turntrans84.71.6-176.700000115.5R127 N165R127-G129 PolarHBondContact O-N 3.31Å; R127-G129 VanDerWaalsContact O-N 3.12Å; G129-N165 PolarHBondContact O-ND2 3.4Å; G129-N165 VanDerWaalsContact O-ND2 3.08Å
130I94.8Very high96.6Very high122 Ų12245.8 Ų45.863%0.62626%0.262SS*.BIsolated β-bridgetrans-117.1125-178.5-59.3174.2000109.2P126 R127P126-I130 CarbonylContact C-O 3.49Å; P126-I130 VanDerWaalsContact CA-O 3.24Å; P126-I130 WeakPolarHBondContact CA-O 3.29Å; R127-I130 PolarHBondContact N-O 2.94Å; R127-I130 PolarHBondContact O-N 3.5Å
131S96.4Very high96.6Very high35 Ų3548.9 Ų48.925%0.24528%0.282CS..  trans-91.9153.8165.953.90000110.4F124F124-S131 WeakPolarHBondContact O-CB 3.46Å
132I96.7Very high96.6Very high69 Ų6953.8 Ų53.835%0.35431%0.313SS..  trans-125.2126.1177.1-54.4174.8000106.3F124 P134F124-I132 VanDerWaalsContact CB-O 3.31Å; F124-I132 WeakPolarHBondContact CB-O 3.25Å; F124-I132 WeakPolarHBondContact CD2-O 3.24Å; F124-I132 PolarHBondContact N-O 2.73Å; I132-P134 HydrophobicContact CG2-CG 4.02Å; I132-P134 WeakPolarHBondContact O-CD 3.19Å
133D97.9Very high96.6Very high53 Ų5355.2 Ų55.228%0.28332%0.323SS..  trans-120.776.6-176.5-68.20.1000110.4G122 K123 F124 Y135G122-D133 CarbonylContact O-C 3.48Å; G122-D133 VanDerWaalsContact O-C 3.25Å; G122-D133 WeakPolarHBondContact O-CA 3.2Å; K123-D133 WeakPolarHBondContact CA-OD1 3.47Å; K123-D133 HydrophobicContact CG-CB 4.46Å; F124-D133 PolarHBondContact N-OD1 3.01Å; D133-Y135 PolarHBondContact O-N 3.11Å
134P98.2Very high96.6Very high16 Ų1659.5 Ų59.510%0.10434%0.341CS..  trans-69135.7-177.4-9.924.5000111.3H98 E99 M102 G122 F124 I132H98-P134 HydrophobicContact CB-CG 3.95Å; E99-P134 HydrophobicContact CG-CB 4.32Å; E99-P134 HydrophobicContact CG-CG 4.23Å; M102-P134 HydrophobicContact CB-CB 4.38Å; M102-P134 HydrophobicContact CG-CB 3.81Å; M102-P134 HydrophobicContact CG-CG 4.06Å; G122-P134 PolarHBondContact N-O 3.08Å; G122-P134 WeakPolarHBondContact O-CD 3.31Å; F124-P134 HydrophobicContact CE2-CG 4.38Å; I132-P134 HydrophobicContact CG2-CG 4.02Å; I132-P134 WeakPolarHBondContact O-CD 3.19Å
135Y98.8Very high96.6Very high35 Ų3560.2 Ų60.214%0.13734%0.344CS..EExtended strand (participates in β ladder)trans-122.1130.4172.8173.9-98.1000109.9Y117 E119 W121 D133 N137 L153 H156Y117-Y135 PolarHBondContact OH-OH 3.01Å; E119-Y135 HydrophobicContact CB-CE2 3.87Å; E119-Y135 HydrophobicContact CG-CE2 4.34Å; E119-Y135 PolarHBondContact OE2-OH 3.12Å; W121-Y135 HydrophobicContact CB-CD2 3.92Å; W121-Y135 HydrophobicContact CD2-CD2 4.39Å; W121-Y135 HydrophobicContact CG-CD2 4.02Å; D133-Y135 PolarHBondContact O-N 3.11Å; Y135-N137 HydrophobicContact CE1-CB 4.11Å; Y135-N137 PolarHBondContact OH-ND2 2.83Å; Y135-L153 HydrophobicContact CD1-CD1 3.92Å; Y135-L153 HydrophobicContact CE1-CD1 3.91Å; Y135-H156 VanDerWaalsContact CB-NE2 3.31Å; Y135-H156 WeakPolarHBondContact CB-NE2 3.49Å; Y135-H156 HydrophobicContact CD1-CB 4.23Å; Y135-H156 AromaticContact CD1-CD2 3.93Å; Y135-H156 AromaticContact CD1-CE1 3.89Å; Y135-H156 AromaticContact CD1-CG 3.65Å; Y135-H156 AromaticContact CD1-ND1 3.63Å; Y135-H156 AromaticContact CD2-CE1 3.32Å; Y135-H156 WeakPolarHBondContact CD2-CE1 3.22Å; Y135-H156 AromaticContact CD2-ND1 3.53Å; Y135-H156 HydrophobicContact CE1-CB 4.2Å; Y135-H156 AromaticContact CE1-CG 3.97Å; Y135-H156 AromaticContact CE1-ND1 3.82Å; Y135-H156 AromaticContact CE2-CE1 3.96Å; Y135-H156 AromaticContact CE2-ND1 3.73Å; Y135-H156 AromaticContact CG-CD2 3.91Å; Y135-H156 AromaticContact CG-CE1 3.28Å; Y135-H156 AromaticContact CG-CG 3.86Å; Y135-H156 AromaticContact CG-ND1 3.47Å; Y135-H156 AromaticContact CG-NE2 3.55Å; Y135-H156 AromaticContact CZ-ND1 3.86Å
136T98.8Very high96.8Very high18 Ų1860.6 Ų60.611%0.1134%0.341CS..EExtended strand (participates in β ladder)trans-135.6147.6172.2-170.50000109.7M102 N103 M106 E119 V120M102-T136 HydrophobicContact CB-CG2 4.3Å; N103-T136 PolarHBondContact OD1-OG1 3.11Å; M106-T136 HydrophobicContact CB-CG2 4.04Å; M106-T136 HydrophobicContact CE-CG2 3.85Å; M106-T136 WeakPolarHBondContact CE-OG1 3.32Å; M106-T136 HydrophobicContact CG-CG2 4.49Å; M106-T136 HydrophobicContact SD-CG2 3.74Å; E119-T136 CarbonylContact C-O 3.51Å; E119-T136 VanDerWaalsContact CA-O 3.28Å; E119-T136 WeakPolarHBondContact CA-O 3.48Å; V120-T136 HydrophobicContact CB-CG2 4.01Å; V120-T136 PolarHBondContact N-O 3.13Å; V120-T136 PolarHBondContact O-N 3.26Å
137N98.9Very high97Very high24 Ų2465.2 Ų65.213%0.12836%0.356CS..EExtended strand (participates in β ladder)trans-144.1162.7176.373.511.2000112M106 Y117 I118 E119 Y135 A149M106-N137 VanDerWaalsContact SD-C 3.54Å; Y117-N137 HydrophobicContact CE2-CB 4.23Å; Y117-N137 PolarHBondContact OH-ND2 2.87Å; I118-N137 CarbonylContact O-C 3.6Å; I118-N137 VanDerWaalsContact O-CA 3.3Å; I118-N137 WeakPolarHBondContact O-CA 3.5Å; I118-N137 WeakPolarHBondContact O-CB 3.11Å; E119-N137 HydrophobicContact CB-CB 3.72Å; Y135-N137 HydrophobicContact CE1-CB 4.11Å; Y135-N137 PolarHBondContact OH-ND2 2.83Å; N137-A149 PolarHBondContact ND2-O 2.86Å
138Y98.9Very high97.4Very high60 Ų6063 Ų6324%0.23535%0.351CS..EExtended strand (participates in β ladder)trans-145.7137.1178.5166.9-95.9000109.5I110 Y117 I118 P141I110-Y138 HydrophobicContact CD1-CD1 3.71Å; I110-Y138 HydrophobicContact CD1-CD2 4.09Å; I110-Y138 HydrophobicContact CD1-CE1 4.34Å; I110-Y138 HydrophobicContact CD1-CG 3.54Å; I110-Y138 HydrophobicContact CG1-CD1 3.88Å; I110-Y138 HydrophobicContact CG1-CE1 4.3Å; I110-Y138 HydrophobicContact CG1-CG 4.24Å; I110-Y138 HydrophobicContact CG2-CE1 4.22Å; Y117-Y138 CarbonylContact C-O 3.5Å; Y117-Y138 WeakPolarHBondContact CA-O 3.43Å; Y117-Y138 VanDerWaalsContact CD2-O 3.23Å; Y117-Y138 WeakPolarHBondContact CD2-O 3.48Å; I118-Y138 HydrophobicContact CG2-CD1 4.05Å; I118-Y138 HydrophobicContact CG2-CG 4.47Å; I118-Y138 PolarHBondContact N-O 3.33Å; I118-Y138 PolarHBondContact O-N 3.15Å; Y138-P141 HydrophobicContact CE2-CG 4.42Å; Y138-P141 WeakPolarHBondContact OH-CD 3.45Å
139G98.8Very high97.9Very high7 Ų759 Ų597%0.07231%0.309CS..EExtended strand (participates in β ladder)trans-125.3138.9169.300000109.2Y145G139-Y145 WeakPolarHBondContact CA-O 3.43Å
140R98.2Very high98.2Very high72 Ų7261.7 Ų61.727%0.27231%0.308SS..  trans-50.4125.8-179.2-177.7176.1-110.9-178.9-6.3111N75 D114 H116 S143 Y145N75-R140 PolarHBondContact ND2-NH1 2.88Å; N75-R140 PolarHBondContact ND2-NH2 3.03Å; N75-R140 VanDerWaalsContact ND2-NH2 3.15Å; D114-R140 IonicContact OD1-CZ 3.71Å; D114-R140 IonicContact OD1-NE 3.64Å; D114-R140 IonicContact OD1-NH2 3.02Å; D114-R140 PolarHBondContact OD1-NH2 3.26Å; D114-R140 IonicContact OD2-CZ 3.82Å; D114-R140 IonicContact OD2-NH2 2.62Å; D114-R140 PolarHBondContact OD2-NH2 3.39Å; H116-R140 PolarHBondContact O-N 3.37Å; R140-S143 VanDerWaalsContact O-CB 3.28Å; R140-S143 WeakPolarHBondContact O-CB 3.13Å; R140-S143 PolarHBondContact O-N 2.61Å; R140-S143 PolarHBondContact O-OG 2.9Å; R140-Y145 HydrophobicContact CB-CD2 4.48Å
141P98.2Very high98.3Very high64 Ų6461.1 Ų61.142%0.41630%0.302SS..THydrogen-bonded Turntrans-56.4149.6-177.6-2934.3000113.5Y138 S143Y138-P141 HydrophobicContact CE2-CG 4.42Å; Y138-P141 WeakPolarHBondContact OH-CD 3.45Å; P141-S143 PolarHBondContact O-N 3.08Å
142N97.9Very high98.5Very high160 Ų16063.6 Ų63.686%0.85631%0.306SS*.THydrogen-bonded Turntrans56.934179.6-55.8-70000113.3E146N142-E146 WeakPolarHBondContact CA-OE2 3.39Å; N142-E146 PolarHBondContact N-OE2 2.74Å
143S98.2Very high98.5Very high30 Ų3065 Ų6521%0.2131%0.314CS..SBendtrans-135.7173.7-178.1860000112.4R140 P141 Y145 E146R140-S143 VanDerWaalsContact O-CB 3.28Å; R140-S143 WeakPolarHBondContact O-CB 3.13Å; R140-S143 PolarHBondContact O-N 2.61Å; R140-S143 PolarHBondContact O-OG 2.9Å; P141-S143 PolarHBondContact O-N 3.08Å; S143-Y145 PolarHBondContact O-N 3.35Å; S143-Y145 WeakPolarHBondContact OG-CB 3.49Å; S143-Y145 VanDerWaalsContact OG-CD2 3.27Å; S143-Y145 WeakPolarHBondContact OG-CD2 3.36Å; S143-Y145 PolarHBondContact OG-N 3.44Å; S143-E146 PolarHBondContact O-N 3.38Å
144K98.5Very high98.6Very high125 Ų12569 Ų6954%0.54333%0.332SS..Hα-helixtrans-63.7-22.3171.669.6179.9-175.6178.90112.8D43 M148D43-K144 VanDerWaalsContact OD2-CE 3.3Å; D43-K144 WeakPolarHBondContact OD2-CE 3.46Å; D43-K144 IonicContact OD2-NZ 2.64Å; D43-K144 PolarHBondContact OD2-NZ 3Å; K144-M148 PolarHBondContact O-N 2.96Å
145Y98.7Very high98.6Very high23 Ų2371.9 Ų71.99%0.0935%0.347CS..Hα-helixtrans-77.9-29.5-177.6-50.9-73.7000111.9D43 I73 H116 G139 R140 S143 M148 A149D43-Y145 VanDerWaalsContact CG-OH 3.31Å; D43-Y145 PolarHBondContact OD1-OH 3.36Å; D43-Y145 PolarHBondContact OD2-OH 3.04Å; I73-Y145 HydrophobicContact CD1-CE1 4.44Å; I73-Y145 HydrophobicContact CG2-CE1 4.45Å; H116-Y145 HydrophobicContact CB-CD1 3.85Å; H116-Y145 HydrophobicContact CB-CD2 3.71Å; H116-Y145 HydrophobicContact CB-CE1 3.7Å; H116-Y145 HydrophobicContact CB-CE2 3.59Å; H116-Y145 HydrophobicContact CB-CG 3.86Å; H116-Y145 AromaticContact CD2-CZ 3.79Å; H116-Y145 AromaticContact CG-CE2 3.48Å; H116-Y145 VanDerWaalsContact CG-CE2 3.48Å; H116-Y145 AromaticContact CG-CZ 3.53Å; H116-Y145 AromaticContact ND1-CE2 3.55Å; H116-Y145 WeakPolarHBondContact O-CB 3.19Å; G139-Y145 WeakPolarHBondContact CA-O 3.43Å; R140-Y145 HydrophobicContact CB-CD2 4.48Å; S143-Y145 PolarHBondContact O-N 3.35Å; S143-Y145 WeakPolarHBondContact OG-CB 3.49Å; S143-Y145 VanDerWaalsContact OG-CD2 3.27Å; S143-Y145 WeakPolarHBondContact OG-CD2 3.36Å; S143-Y145 PolarHBondContact OG-N 3.44Å; Y145-M148 WeakPolarHBondContact O-CB 3.46Å; Y145-M148 PolarHBondContact O-N 2.96Å; Y145-A149 PolarHBondContact O-N 2.76Å
146E98.7Very high98.6Very high71 Ų7172.8 Ų72.833%0.33235%0.352SS..Hα-helixtrans-61.2-49.8169.7-178.6171.5-134.900110.6N142 S143 M148 A149 E150N142-E146 WeakPolarHBondContact CA-OE2 3.39Å; N142-E146 PolarHBondContact N-OE2 2.74Å; S143-E146 PolarHBondContact O-N 3.38Å; E146-M148 PolarHBondContact O-N 3.44Å; E146-A149 WeakPolarHBondContact O-CB 3.29Å; E146-A149 PolarHBondContact O-N 2.78Å; E146-E150 PolarHBondContact O-N 2.93Å
147K98.7Very high98.5Very high147 Ų14775.4 Ų75.464%0.63937%0.366SS*.Hα-helixtrans-59.4-34.9173.2-61.7-178.8-179-179.20112.6H151K147-H151 WeakPolarHBondContact O-CB 3.47Å; K147-H151 PolarHBondContact O-N 2.66Å
148M98.7Very high98.5Very high50 Ų5079 Ų7925%0.24639%0.385CS..Hα-helixtrans-66.8-41.7174.4177.9178175.600111.5F45 I73 Y117 K144 Y145 E146 H151 R152F45-M148 HydrophobicContact CE2-CE 3.64Å; F45-M148 HydrophobicContact CZ-CE 3.41Å; F45-M148 VanDerWaalsContact CZ-CE 3.41Å; I73-M148 HydrophobicContact CD1-CE 4.04Å; I73-M148 HydrophobicContact CD1-SD 4.08Å; Y117-M148 HydrophobicContact CD1-CE 4.23Å; Y117-M148 HydrophobicContact CD2-CG 4.38Å; Y117-M148 HydrophobicContact CD2-SD 4.42Å; Y117-M148 HydrophobicContact CE1-CE 4.4Å; Y117-M148 HydrophobicContact CE2-CG 4.49Å; Y117-M148 HydrophobicContact CG-CE 4.37Å; Y117-M148 HydrophobicContact CG-SD 4.35Å; K144-M148 PolarHBondContact O-N 2.96Å; Y145-M148 WeakPolarHBondContact O-CB 3.46Å; Y145-M148 PolarHBondContact O-N 2.96Å; E146-M148 PolarHBondContact O-N 3.44Å; M148-H151 PolarHBondContact O-N 2.58Å; M148-R152 HydrophobicContact CG-CG 4.39Å; M148-R152 WeakPolarHBondContact O-CB 3.42Å; M148-R152 VanDerWaalsContact O-CG 3.29Å; M148-R152 WeakPolarHBondContact O-CG 3.28Å; M148-R152 PolarHBondContact O-N 3.12Å
149A98.8Very high98.4Very high8 Ų886.3 Ų86.37%0.06641%0.413CS..Hα-helixtrans-63.3-47.417600000111.5Y117 N137 Y145 E146 H151 R152 L153Y117-A149 HydrophobicContact CD2-CB 4.24Å; Y117-A149 HydrophobicContact CE2-CB 3.86Å; N137-A149 PolarHBondContact ND2-O 2.86Å; Y145-A149 PolarHBondContact O-N 2.76Å; E146-A149 WeakPolarHBondContact O-CB 3.29Å; E146-A149 PolarHBondContact O-N 2.78Å; A149-H151 PolarHBondContact O-N 2.8Å; A149-R152 PolarHBondContact O-N 3.13Å; A149-L153 VanDerWaalsContact O-CB 3.27Å; A149-L153 WeakPolarHBondContact O-CB 3.47Å; A149-L153 PolarHBondContact O-N 3.15Å
150E98.7Very high98.3Very high107 Ų10790.3 Ų90.350%0.544%0.438SS..Hα-helixtrans-56.4-49.3172.4-68.8175.7168.400111.3E146 R152 L153 M154E146-E150 PolarHBondContact O-N 2.93Å; E150-R152 PolarHBondContact O-N 3.15Å; E150-L153 PolarHBondContact O-N 3.23Å; E150-M154 HydrophobicContact CB-CE 4.39Å; E150-M154 WeakPolarHBondContact O-CB 3.24Å; E150-M154 VanDerWaalsContact O-CG 3.3Å; E150-M154 WeakPolarHBondContact O-CG 3.25Å; E150-M154 PolarHBondContact O-N 3.3Å
151H98.8Very high98.3Very high110 Ų11091.6 Ų91.651%0.50945%0.447SS..Hα-helixtrans-60.8-45.6179.2178-77.1000112K147 M148 A149 L153 M154 N155K147-H151 WeakPolarHBondContact O-CB 3.47Å; K147-H151 PolarHBondContact O-N 2.66Å; M148-H151 PolarHBondContact O-N 2.58Å; A149-H151 PolarHBondContact O-N 2.8Å; H151-L153 VanDerWaalsContact C-N 3.34Å; H151-M154 PolarHBondContact O-N 2.67Å; H151-N155 PolarHBondContact CE1-ND2 3.19Å; H151-N155 WeakPolarHBondContact O-CB 3.22Å; H151-N155 PolarHBondContact O-N 3.19Å; H151-N155 VanDerWaalsContact O-N 3.12Å; H151-N155 PolarHBondContact O-ND2 3.36Å
152R98.7Very high98.2Very high87 Ų8796.6 Ų96.633%0.32846%0.462SS..Hα-helixtrans-67.4-36.8179.7-73.8-179.268.177.8-0111.7Y117 E119 M148 A149 E150 N155 H156Y117-R152 WeakPolarHBondContact OH-CD 3.34Å; Y117-R152 PolarHBondContact OH-NE 2.84Å; E119-R152 IonicContact OE1-CZ 3.73Å; E119-R152 IonicContact OE1-NH2 2.73Å; E119-R152 PolarHBondContact OE1-NH2 3.09Å; E119-R152 IonicContact OE2-CZ 3.23Å; E119-R152 VanDerWaalsContact OE2-CZ 3.23Å; E119-R152 IonicContact OE2-NE 2.8Å; E119-R152 PolarHBondContact OE2-NE 2.74Å; E119-R152 IonicContact OE2-NH2 2.85Å; E119-R152 PolarHBondContact OE2-NH2 2.91Å; M148-R152 HydrophobicContact CG-CG 4.39Å; M148-R152 WeakPolarHBondContact O-CB 3.42Å; M148-R152 VanDerWaalsContact O-CG 3.29Å; M148-R152 WeakPolarHBondContact O-CG 3.28Å; M148-R152 PolarHBondContact O-N 3.12Å; A149-R152 PolarHBondContact O-N 3.13Å; E150-R152 PolarHBondContact O-N 3.15Å; R152-N155 CarbonylContact O-C 3.25Å; R152-N155 PolarHBondContact O-N 2.74Å; R152-H156 WeakPolarHBondContact O-CA 3.45Å; R152-H156 WeakPolarHBondContact O-CB 3.32Å; R152-H156 PolarHBondContact O-N 3.2Å
153L98.4Very high98.2Very high97 Ų9793 Ų9351%0.50844%0.442SS..Hα-helixtrans-66.4-46.6175.2-173.864.4000111.4Y135 A149 E150 H151 N155 H156Y135-L153 HydrophobicContact CD1-CD1 3.92Å; Y135-L153 HydrophobicContact CE1-CD1 3.91Å; A149-L153 VanDerWaalsContact O-CB 3.27Å; A149-L153 WeakPolarHBondContact O-CB 3.47Å; A149-L153 PolarHBondContact O-N 3.15Å; E150-L153 PolarHBondContact O-N 3.23Å; H151-L153 VanDerWaalsContact C-N 3.34Å; L153-N155 PolarHBondContact O-N 3.33Å; L153-H156 WeakPolarHBondContact O-CB 3.44Å; L153-H156 PolarHBondContact O-N 3.1Å; L153-H156 VanDerWaalsContact O-N 3.15Å
154M98.4Very high98.1Very high138 Ų13895.4 Ų95.468%0.6845%0.453SS*.Hα-helixtrans-62.6-27.1177.6-74.2-173.8-65.700113.7E150 H151E150-M154 HydrophobicContact CB-CE 4.39Å; E150-M154 WeakPolarHBondContact O-CB 3.24Å; E150-M154 VanDerWaalsContact O-CG 3.3Å; E150-M154 WeakPolarHBondContact O-CG 3.25Å; E150-M154 PolarHBondContact O-N 3.3Å; H151-M154 PolarHBondContact O-N 2.67Å
155N98.6Very high97.7Very high77 Ų7793.6 Ų93.641%0.41245%0.449SS..THydrogen-bonded Turntrans-106.410.5178.9-65.5-86.7000112.6H151 R152 L153 D157 L158H151-N155 PolarHBondContact CE1-ND2 3.19Å; H151-N155 WeakPolarHBondContact O-CB 3.22Å; H151-N155 PolarHBondContact O-N 3.19Å; H151-N155 VanDerWaalsContact O-N 3.12Å; H151-N155 PolarHBondContact O-ND2 3.36Å; R152-N155 CarbonylContact O-C 3.25Å; R152-N155 PolarHBondContact O-N 2.74Å; L153-N155 PolarHBondContact O-N 3.33Å; N155-D157 PolarHBondContact O-N 3.43Å; N155-L158 HydrophobicContact CB-CD1 3.95Å
156H98.4Very high97.3Very high53 Ų53106.3 Ų106.325%0.24550%0.497CS..THydrogen-bonded Turntrans-67.2132.1-178.7-178.570.8000109.6W121 Y135 R152 L153 L158W121-H156 AromaticContact CD2-CE1 3.83Å; W121-H156 AromaticContact CE2-CE1 3.6Å; W121-H156 AromaticContact CE2-NE2 3.97Å; W121-H156 AromaticContact CH2-CE1 3.98Å; W121-H156 AromaticContact CZ2-CE1 3.69Å; Y135-H156 VanDerWaalsContact CB-NE2 3.31Å; Y135-H156 WeakPolarHBondContact CB-NE2 3.49Å; Y135-H156 HydrophobicContact CD1-CB 4.23Å; Y135-H156 AromaticContact CD1-CD2 3.93Å; Y135-H156 AromaticContact CD1-CE1 3.89Å; Y135-H156 AromaticContact CD1-CG 3.65Å; Y135-H156 AromaticContact CD1-ND1 3.63Å; Y135-H156 AromaticContact CD2-CE1 3.32Å; Y135-H156 WeakPolarHBondContact CD2-CE1 3.22Å; Y135-H156 AromaticContact CD2-ND1 3.53Å; Y135-H156 HydrophobicContact CE1-CB 4.2Å; Y135-H156 AromaticContact CE1-CG 3.97Å; Y135-H156 AromaticContact CE1-ND1 3.82Å; Y135-H156 AromaticContact CE2-CE1 3.96Å; Y135-H156 AromaticContact CE2-ND1 3.73Å; Y135-H156 AromaticContact CG-CD2 3.91Å; Y135-H156 AromaticContact CG-CE1 3.28Å; Y135-H156 AromaticContact CG-CG 3.86Å; Y135-H156 AromaticContact CG-ND1 3.47Å; Y135-H156 AromaticContact CG-NE2 3.55Å; Y135-H156 AromaticContact CZ-ND1 3.86Å; R152-H156 WeakPolarHBondContact O-CA 3.45Å; R152-H156 WeakPolarHBondContact O-CB 3.32Å; R152-H156 PolarHBondContact O-N 3.2Å; L153-H156 WeakPolarHBondContact O-CB 3.44Å; L153-H156 PolarHBondContact O-N 3.1Å; L153-H156 VanDerWaalsContact O-N 3.15Å; H156-L158 PolarHBondContact O-N 3.28Å
157D97.6Very high97.2Very high74 Ų74108.1 Ų108.140%0.39651%0.505SS..THydrogen-bonded Turntrans51.133172.1-152.742.6000115.6N155 Y159 P160N155-D157 PolarHBondContact O-N 3.43Å; D157-Y159 PolarHBondContact O-N 3.23Å; D157-Y159 VanDerWaalsContact O-N 3.1Å; D157-P160 WeakPolarHBondContact O-CD 3.34Å; D157-P160 WeakPolarHBondContact OD1-CA 3.29Å
158L97.8Very high97.1Very high100 Ų100106.1 Ų106.152%0.52450%0.498SS..SBendtrans-58.8-22.2173.8-71.3176.1000113.3N155 H156N155-L158 HydrophobicContact CB-CD1 3.95Å; H156-L158 PolarHBondContact O-N 3.28Å
159Y98Very high97Very high212 Ų212109.2 Ų109.283%0.83151%0.512SS*.SBendtrans-127.776.8177.9-55.4-74.4000108.6D157D157-Y159 PolarHBondContact O-N 3.23Å; D157-Y159 VanDerWaalsContact O-N 3.1Å
160P97.4Very high96.9Very high91 Ų91115.1 Ų115.159%0.59154%0.538SS*.PPolyproline II helixtrans-60.9144.3-17625.4-33.9000111D157D157-P160 WeakPolarHBondContact O-CD 3.34Å; D157-P160 WeakPolarHBondContact OD1-CA 3.29Å
161E97.1Very high96.8Very high99 Ų99115.6 Ų115.646%0.46354%0.54SS..PPolyproline II helixtrans-71.4157.917675.3-170.6164.300111.3K123 I163K123-E161 WeakPolarHBondContact CD-OE1 3.32Å; K123-E161 IonicContact NZ-OE1 2.63Å; K123-E161 PolarHBondContact NZ-OE1 3.35Å; K123-E161 IonicContact NZ-OE2 2.72Å; K123-E161 PolarHBondContact NZ-OE2 3.3Å; K123-E161 VanDerWaalsContact NZ-OE2 3.07Å; E161-I163 HydrophobicContact CG-CD1 3.65Å; E161-I163 HydrophobicContact CG-CG1 4.25Å; E161-I163 PolarHBondContact O-N 2.86Å
162K97Very high96.7Very high170 Ų170116 Ų11674%0.73954%0.543SS*.PPolyproline II helixtrans-73.5121.4174.4-174.7-169177.6-135.30109.4D164K162-D164 IonicContact NZ-OD2 3.26Å; K162-D164 PolarHBondContact NZ-OD2 2.96Å
163I96.9Very high96.5Very high84 Ų84118.1 Ų118.143%0.43156%0.558SS.*  trans-110.7114.5170.8-55-61000109E161E161-I163 HydrophobicContact CG-CD1 3.65Å; E161-I163 HydrophobicContact CG-CG1 4.25Å; E161-I163 PolarHBondContact O-N 2.86Å
164D95.8Very high96.4Very high81 Ų81119.7 Ų119.743%0.43356%0.562SS.*  trans-11812.817558.416.2000113.5K162 R166K162-D164 IonicContact NZ-OD2 3.26Å; K162-D164 PolarHBondContact NZ-OD2 2.96Å; D164-R166 PolarHBondContact O-N 3.47Å; D164-R166 PolarHBondContact OD1-N 3.02Å
165N91.4Very high96.2Very high86 Ų86118.2 Ų118.246%0.4655%0.552SS.*  trans55.830.5-179.7-64.9-29.3000113.4P126 G129P126-N165 HydrophobicContact CG-CB 4.28Å; P126-N165 WeakPolarHBondContact CG-OD1 3.26Å; G129-N165 PolarHBondContact O-ND2 3.4Å; G129-N165 VanDerWaalsContact O-ND2 3.08Å
166R88.9Confident96Very high291 Ų291121.9 Ų121.9100%1.09857%0.565SS**  trans-131.10179.9-66.5-123.9-169.7174.93.8113.2D164D164-R166 PolarHBondContact O-N 3.47Å; D164-R166 PolarHBondContact OD1-N 3.02Å

Retrieved 166 of 166 residues in 406 ms (Link to these results)

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