G4VBL7_SCHMA Loading...

FHA domain-containing protein

AlphaFold DB , UniProt , Accession G4VBL7, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 157 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
1M73.4Confident92.7Very high143 Ų14340.7 Ų40.770%0.70420%0.197SC*.  0138.10-69.9-165.7-171.600109.3P39 S144M1-P39 HydrophobicContact CB-CB 4.43Å; M1-S144 WeakPolarHBondContact O-CB 3.36Å; M1-S144 PolarHBondContact O-N 2.94Å; M1-S144 PolarHBondContact O-OG 2.98Å
2S81.7Confident92.5Very high34 Ų3439 Ų3924%0.23819%0.189CC..EExtended strand (participates in β ladder)trans-75.7142.8-179.858.10000112.5R77 S142 D143S2-R77 PolarHBondContact O-NH2 2.92Å; S2-S142 CarbonylContact C-O 3.59Å; S2-S142 VanDerWaalsContact CA-O 3.22Å; S2-S142 WeakPolarHBondContact CA-O 3.41Å; S2-D143 WeakPolarHBondContact CB-OD1 3.3Å
3T93.5Very high92.1Very high5 Ų544.8 Ų44.83%0.03122%0.222CC..EExtended strand (participates in β ladder)trans-85.9139.6165.6-69.80000109K36 P39 L141 S142T3-K36 HydrophobicContact CG2-CD 3.83Å; T3-K36 HydrophobicContact CG2-CG 3.86Å; T3-P39 WeakPolarHBondContact OG1-CD 3.22Å; T3-P39 WeakPolarHBondContact OG1-CG 3.32Å; T3-L141 WeakPolarHBondContact O-CA 3.46Å; T3-S142 PolarHBondContact N-O 3.22Å; T3-S142 PolarHBondContact O-N 2.96Å; T3-S142 VanDerWaalsContact O-N 3.08Å
4V97Very high91.6Very high2 Ų249.5 Ų49.51%0.01224%0.243CC..EExtended strand (participates in β ladder)trans-105.1129.3161.2-173.60000108.4K36 L37 S83 L106 V139 L141V4-K36 CarbonylContact O-C 3.51Å; V4-K36 VanDerWaalsContact O-CA 3.3Å; V4-K36 WeakPolarHBondContact O-CA 3.43Å; V4-L37 HydrophobicContact CB-CB 4.08Å; V4-L37 HydrophobicContact CG2-CB 4.43Å; V4-L37 HydrophobicContact CG2-CD2 4.36Å; V4-L37 PolarHBondContact N-O 2.92Å; V4-L37 PolarHBondContact O-N 2.75Å; V4-S83 VanDerWaalsContact CG2-CB 3.41Å; V4-S83 WeakPolarHBondContact CG2-OG 3.32Å; V4-L106 HydrophobicContact CG1-CD1 4Å; V4-V139 HydrophobicContact CG1-CG1 4.3Å; V4-L141 HydrophobicContact CB-CD2 4.2Å; V4-L141 HydrophobicContact CG1-CD2 4.01Å; V4-L141 HydrophobicContact CG2-CD2 3.75Å
5T98.2Very high91Very high8 Ų848 Ų485%0.04924%0.236CC..EExtended strand (participates in β ladder)trans-123.6123.3169.9-51.30000109.3R7 K34 I35 V139 E140T5-R7 HydrophobicContact CG2-CG 3.81Å; T5-K34 HydrophobicContact CG2-CB 4.19Å; T5-K34 HydrophobicContact CG2-CD 4.45Å; T5-K34 HydrophobicContact CG2-CG 4.31Å; T5-I35 CarbonylContact C-O 3.56Å; T5-I35 WeakPolarHBondContact CA-O 3.38Å; T5-V139 CarbonylContact O-C 3.56Å; T5-E140 PolarHBondContact N-O 3.28Å; T5-E140 PolarHBondContact O-N 3.38Å
6L98.6Very high89.9Confident1 Ų156.6 Ų56.61%0.00527%0.272CS..EExtended strand (participates in β ladder)trans-87.3112.7161.5-50.2-173.6000107.6K34 I35 I75 V112 F114 Y137 R138 V139L6-K34 WeakPolarHBondContact O-CA 3.46Å; L6-I35 HydrophobicContact CB-CB 4.1Å; L6-I35 HydrophobicContact CD1-CB 4.39Å; L6-I35 HydrophobicContact CD1-CG2 4.37Å; L6-I35 HydrophobicContact CG-CB 4.39Å; L6-I35 PolarHBondContact N-O 2.84Å; L6-I35 PolarHBondContact O-N 3.49Å; L6-I75 HydrophobicContact CD1-CD1 3.89Å; L6-I75 HydrophobicContact CD2-CD1 4.36Å; L6-I75 HydrophobicContact CG-CD1 4.19Å; L6-V112 HydrophobicContact CD1-CG1 4.37Å; L6-V112 HydrophobicContact CD2-CG2 4.15Å; L6-F114 HydrophobicContact CD1-CE2 3.97Å; L6-F114 HydrophobicContact CD1-CZ 3.74Å; L6-Y137 HydrophobicContact CB-CD1 3.89Å; L6-Y137 HydrophobicContact CB-CG 4Å; L6-R138 WeakPolarHBondContact CA-O 3.17Å; L6-V139 HydrophobicContact CD2-CB 4.4Å; L6-V139 HydrophobicContact CD2-CG2 3.58Å
7R98.3Very high88.6Confident91 Ų9166.9 Ų66.934%0.34331%0.308SS..EExtended strand (participates in β ladder)trans-95.7127.9176-64.4-145.4-172.8-153.712.4110.5T5 I9 K34 Y137 R138 E140T5-R7 HydrophobicContact CG2-CG 3.81Å; R7-I9 PolarHBondContact O-N 3.29Å; R7-K34 VanDerWaalsContact NH1-CE 3.32Å; R7-Y137 CarbonylContact O-C 3.58Å; R7-Y137 WeakPolarHBondContact O-CA 3.38Å; R7-R138 PolarHBondContact N-O 3.25Å; R7-R138 PolarHBondContact O-N 2.96Å; R7-E140 WeakPolarHBondContact CD-OE1 3.32Å; R7-E140 HydrophobicContact CG-CG 4.39Å; R7-E140 IonicContact CZ-OE1 3.66Å; R7-E140 IonicContact CZ-OE2 3.98Å; R7-E140 IonicContact NE-OE1 2.64Å; R7-E140 PolarHBondContact NE-OE1 3.06Å; R7-E140 IonicContact NE-OE2 2.65Å; R7-E140 PolarHBondContact NE-OE2 3.44Å; R7-E140 IonicContact NH2-OE1 3.91Å; R7-E140 IonicContact NH2-OE2 3.03Å; R7-E140 PolarHBondContact NH2-OE2 2.99Å
8W97.6Very high87Confident76 Ų7665.7 Ų65.729%0.28830%0.302SS..EExtended strand (participates in β ladder)trans-61.5128.3179-178.584.8000110.3K33 D134 Y137W8-K33 HydrophobicContact CB-CD 4.03Å; W8-K33 HydrophobicContact CD2-CD 3.86Å; W8-K33 HydrophobicContact CE3-CD 3.73Å; W8-K33 HydrophobicContact CG-CD 4.02Å; W8-K33 HydrophobicContact CZ3-CD 4.48Å; W8-K33 PolarHBondContact N-O 3.4Å; W8-D134 PolarHBondContact NE1-O 2.5Å; W8-Y137 HydrophobicContact CB-CD1 4.04Å; W8-Y137 HydrophobicContact CB-CE1 3.77Å; W8-Y137 HydrophobicContact CG-CE1 4.39Å
9I97.1Very high85.2Confident59 Ų5969.7 Ų69.730%0.30332%0.321SS..  trans-126.412.1173.263.1162.1000111.4R7 D11 I111 K136 R138R7-I9 PolarHBondContact O-N 3.29Å; I9-D11 PolarHBondContact O-N 3.22Å; I9-I111 HydrophobicContact CD1-CD1 3.71Å; I9-I111 HydrophobicContact CD1-CG2 4.43Å; I9-K136 HydrophobicContact CD1-CD 3.98Å; I9-K136 HydrophobicContact CD1-CG 3.92Å; I9-K136 HydrophobicContact CG1-CB 4.37Å; I9-K136 HydrophobicContact CG1-CD 4.16Å; I9-K136 HydrophobicContact CG1-CG 3.78Å; I9-K136 PolarHBondContact N-O 2.75Å; I9-R138 HydrophobicContact CD1-CB 4.42Å; I9-R138 HydrophobicContact CG2-CB 3.87Å
10G90.4Very high83.4Confident8 Ų871.3 Ų71.38%0.08235%0.347CS..  trans-35.3131.9-171.400000113.7S133 K136G10-S133 WeakPolarHBondContact CA-O 3.37Å; G10-K136 PolarHBondContact N-O 2.83Å
11D93.8Very high82Confident21 Ų2170.7 Ų70.711%0.11236%0.36CS..  trans-124.219.3-170.361.6-8.5000112.2I9 D13 Q14 Y132 S133 K136I9-D11 PolarHBondContact O-N 3.22Å; D11-D13 VanDerWaalsContact C-OD1 3.31Å; D11-D13 PolarHBondContact O-N 2.93Å; D11-Q14 HydrophobicContact CB-CG 4.4Å; D11-Q14 VanDerWaalsContact O-CB 3.32Å; D11-Q14 WeakPolarHBondContact O-CB 3.36Å; D11-Q14 PolarHBondContact O-N 3.46Å; D11-Y132 HydrophobicContact CB-CD1 4.16Å; D11-Y132 WeakPolarHBondContact O-CD1 3.18Å; D11-Y132 WeakPolarHBondContact OD1-CA 3.45Å; D11-S133 PolarHBondContact N-O 3.12Å; D11-S133 VanDerWaalsContact N-O 3.13Å; D11-S133 PolarHBondContact OD1-N 2.78Å; D11-K136 WeakPolarHBondContact OD1-CE 3.36Å; D11-K136 IonicContact OD1-NZ 2.66Å; D11-K136 PolarHBondContact OD1-NZ 3.45Å; D11-K136 WeakPolarHBondContact OD2-CE 3.13Å; D11-K136 IonicContact OD2-NZ 3.08Å; D11-K136 PolarHBondContact OD2-NZ 2.64Å
12L90.6Very high80.8Confident20 Ų2066.8 Ų66.811%0.10535%0.345CS..G310 helixtrans-59.4-33.1179.6-166.662.4000113.2Q14 N15 E18 C62 I63 D134L12-Q14 PolarHBondContact O-N 3.04Å; L12-N15 HydrophobicContact CD1-CB 4.46Å; L12-N15 WeakPolarHBondContact O-CB 3.06Å; L12-N15 PolarHBondContact O-N 2.77Å; L12-E18 WeakPolarHBondContact CD1-OE2 3.35Å; L12-C62 WeakPolarHBondContact CD2-SG 3.47Å; L12-I63 HydrophobicContact CD1-CD1 3.59Å; L12-I63 HydrophobicContact CD1-CG1 3.93Å; L12-I63 HydrophobicContact CD2-CD1 3.99Å; L12-I63 HydrophobicContact CD2-CG1 3.47Å; L12-I63 VanDerWaalsContact CD2-CG1 3.47Å; L12-I63 HydrophobicContact CG-CD1 4.43Å; L12-I63 HydrophobicContact CG-CG1 4.35Å; L12-D134 HydrophobicContact CB-CB 4.18Å; L12-D134 HydrophobicContact CD2-CB 3.82Å
13D86.5Confident79.3Confident114 Ų11471.8 Ų71.861%0.6137%0.374SS*.G310 helixtrans-60.9-26.117661.1-24.7000113.2D11 N15 Q19D11-D13 VanDerWaalsContact C-OD1 3.31Å; D11-D13 PolarHBondContact O-N 2.93Å; D13-N15 PolarHBondContact O-N 3.4Å; D13-Q19 PolarHBondContact O-NE2 2.78Å
14Q86.4Confident77.5Confident111 Ų11173.9 Ų73.952%0.51939%0.389SS..G310 helixtrans-75.5-11.6175-55.7179.827.300112.7D11 L12 K16 Y132D11-Q14 HydrophobicContact CB-CG 4.4Å; D11-Q14 VanDerWaalsContact O-CB 3.32Å; D11-Q14 WeakPolarHBondContact O-CB 3.36Å; D11-Q14 PolarHBondContact O-N 3.46Å; L12-Q14 PolarHBondContact O-N 3.04Å; Q14-K16 PolarHBondContact O-N 3.12Å; Q14-Y132 HydrophobicContact CB-CD1 3.97Å; Q14-Y132 HydrophobicContact CB-CE1 3.52Å
15N81.7Confident75.7Confident27 Ų2779.8 Ų79.814%0.14443%0.43CS..  trans-74.491.8176.2-167-14.3000110.6L12 D13 R17 E18 Q19 Y132L12-N15 HydrophobicContact CD1-CB 4.46Å; L12-N15 WeakPolarHBondContact O-CB 3.06Å; L12-N15 PolarHBondContact O-N 2.77Å; D13-N15 PolarHBondContact O-N 3.4Å; N15-R17 PolarHBondContact O-N 3.21Å; N15-R17 VanDerWaalsContact OD1-CB 3.3Å; N15-R17 WeakPolarHBondContact OD1-CB 3.44Å; N15-R17 PolarHBondContact OD1-N 3.49Å; N15-R17 VanDerWaalsContact OD1-N 3.12Å; N15-E18 HydrophobicContact CB-CB 4.14Å; N15-E18 HydrophobicContact CB-CG 4.44Å; N15-E18 WeakPolarHBondContact ND2-CG 3.37Å; N15-E18 PolarHBondContact ND2-OE1 3.25Å; N15-E18 PolarHBondContact O-N 3.32Å; N15-Q19 PolarHBondContact O-N 3.03Å; N15-Y132 HydrophobicContact CB-CD2 3.49Å; N15-Y132 VanDerWaalsContact CB-CD2 3.49Å; N15-Y132 HydrophobicContact CB-CE2 4.2Å; N15-Y132 HydrophobicContact CB-CG 3.84Å
16K73.3Confident74.1Confident186 Ų18680.1 Ų80.181%0.80943%0.433SS*.THydrogen-bonded Turntrans-53.6-25.3176.8-62.8-175.7-179-178.50113.5Q14Q14-K16 PolarHBondContact O-N 3.12Å
17R68.9Low73.1Confident232 Ų23282.6 Ų82.688%0.87545%0.45SS*.THydrogen-bonded Turntrans-77.5-27.7178.8-164.8177.1-178.6-171.70.3112.6N15N15-R17 PolarHBondContact O-N 3.21Å; N15-R17 VanDerWaalsContact OD1-CB 3.3Å; N15-R17 WeakPolarHBondContact OD1-CB 3.44Å; N15-R17 PolarHBondContact OD1-N 3.49Å; N15-R17 VanDerWaalsContact OD1-N 3.12Å
18E58.4Low72.4Confident44 Ų4483.6 Ų83.621%0.20646%0.463CS..THydrogen-bonded Turntrans-95.3-12.7-178.4-74.9-176.1-145.300114L12 N15 A20 G21 C22L12-E18 WeakPolarHBondContact CD1-OE2 3.35Å; N15-E18 HydrophobicContact CB-CB 4.14Å; N15-E18 HydrophobicContact CB-CG 4.44Å; N15-E18 WeakPolarHBondContact ND2-CG 3.37Å; N15-E18 PolarHBondContact ND2-OE1 3.25Å; N15-E18 PolarHBondContact O-N 3.32Å; E18-A20 PolarHBondContact O-N 3.05Å; E18-G21 PolarHBondContact O-N 2.85Å; E18-C22 PolarHBondContact O-N 2.76Å
19Q53.3Low71.9Confident142 Ų14285.9 Ų85.966%0.66448%0.477SS*.THydrogen-bonded Turntrans-56.5-17173.6-70.5-177.73000113.2D13 N15D13-Q19 PolarHBondContact O-NE2 2.78Å; N15-Q19 PolarHBondContact O-N 3.03Å
20A49.1Very low71.7Confident101 Ų10185.7 Ų85.784%0.83547%0.472SS*.THydrogen-bonded Turntrans-95.5-3.7178.100000115.4E18E18-A20 PolarHBondContact O-N 3.05Å
21G53.6Low71.8Confident60 Ų6087.6 Ų87.662%0.61948%0.477SS*.THydrogen-bonded Turntrans-153.7-3.7-167.500000119.5E18 V23E18-G21 PolarHBondContact O-N 2.85Å; G21-V23 PolarHBondContact O-N 2.86Å
22C48Very low71.9Confident60 Ų6087.8 Ų87.841%0.40548%0.479SS..  trans-85.881.1-180-141.90000111E18 S24E18-C22 PolarHBondContact O-N 2.76Å; C22-S24 VanDerWaalsContact C-N 3.35Å; C22-S24 PolarHBondContact SG-OG 2.86Å
23V51.4Low72.2Confident140 Ų14092.5 Ų92.585%0.84850%0.499SS*.  trans-100.737.6173.5-161.50000110.7G21G21-V23 PolarHBondContact O-N 2.86Å
24S54.6Low72.7Confident49 Ų4992.6 Ų92.634%0.34349%0.494SS..  trans-89.6119.3-177.343.90000110.9C22 S26 C62C22-S24 VanDerWaalsContact C-N 3.35Å; C22-S24 PolarHBondContact SG-OG 2.86Å; S24-S26 PolarHBondContact O-N 2.8Å; S24-C62 WeakPolarHBondContact CB-O 3.5Å; S24-C62 WeakPolarHBondContact OG-CA 3.46Å; S24-C62 WeakPolarHBondContact OG-CB 3.26Å; S24-C62 PolarHBondContact OG-O 3.23Å
25S60.2Low73.3Confident125 Ų12587.3 Ų87.387%0.87447%0.47SS*.  trans-78.139-175.151.70000113.9S27S25-S27 PolarHBondContact O-N 2.74Å
26S64.3Low74.1Confident16 Ų1689.8 Ų89.811%0.11248%0.479CS..  trans-72.3123.3172.7690000109S24 D28 C62S24-S26 PolarHBondContact O-N 2.8Å; S26-D28 PolarHBondContact O-N 2.74Å; S26-C62 VanDerWaalsContact OG-CB 3.31Å; S26-C62 WeakPolarHBondContact OG-CB 3.3Å
27S77.3Confident75.2Confident52 Ų5281 Ų8136%0.36444%0.441SS..  trans-58.8136.3177176.80000111.1S25 Q29 Y30S25-S27 PolarHBondContact O-N 2.74Å; S27-Q29 PolarHBondContact O-N 3.3Å; S27-Q29 WeakPolarHBondContact OG-CG 3.44Å; S27-Q29 PolarHBondContact OG-N 2.79Å; S27-Y30 PolarHBondContact O-N 2.97Å
28D83.2Confident76.4Confident112 Ų11275.6 Ų75.660%0.59942%0.424SS*.G310 helixtrans-54.2-23.1176.3-77.1-1.9000113.2S26 Y30 R31S26-D28 PolarHBondContact O-N 2.74Å; D28-Y30 PolarHBondContact O-N 3.47Å; D28-R31 CarbonylContact O-C 3.59Å; D28-R31 PolarHBondContact O-N 3.31Å; D28-R31 IonicContact OD1-CZ 2.75Å; D28-R31 IonicContact OD1-NE 2.94Å; D28-R31 IonicContact OD1-NH2 3.66Å; D28-R31 PolarHBondContact OD1-NH2 3.04Å
29Q88.4Confident78Confident125 Ų12576.3 Ų76.358%0.58443%0.432SS*.G310 helixtrans-62.2-25.1176.581.4-167.214.500113.3S27 R31S27-Q29 PolarHBondContact O-N 3.3Å; S27-Q29 WeakPolarHBondContact OG-CG 3.44Å; S27-Q29 PolarHBondContact OG-N 2.79Å; Q29-R31 VanDerWaalsContact C-N 3.33Å
30Y92.7Very high79.7Confident54 Ų5472.2 Ų72.221%0.21243%0.428CS..G310 helixtrans-94.111.2176.7-53.5-49.8000113.1S27 D28 I49 P58 I59 E60S27-Y30 PolarHBondContact O-N 2.97Å; D28-Y30 PolarHBondContact O-N 3.47Å; Y30-I49 HydrophobicContact CD1-CD1 4.11Å; Y30-I49 HydrophobicContact CD1-CG1 4.36Å; Y30-I49 HydrophobicContact CD2-CD1 4.44Å; Y30-I49 HydrophobicContact CE1-CD1 3.38Å; Y30-I49 HydrophobicContact CE1-CG1 3.92Å; Y30-I49 HydrophobicContact CE2-CD1 3.78Å; Y30-I49 VanDerWaalsContact OH-CD1 3.23Å; Y30-I49 WeakPolarHBondContact OH-CD1 3.38Å; Y30-P58 HydrophobicContact CD1-CB 4.21Å; Y30-P58 HydrophobicContact CD1-CG 4.44Å; Y30-P58 HydrophobicContact CE1-CB 4.5Å; Y30-I59 CarbonylContact O-C 3.53Å; Y30-I59 WeakPolarHBondContact O-CA 3.18Å; Y30-E60 HydrophobicContact CD2-CB 4.37Å; Y30-E60 WeakPolarHBondContact CD2-OE2 3.22Å; Y30-E60 HydrophobicContact CG-CB 4.31Å; Y30-E60 PolarHBondContact O-N 3.39Å
31R92.5Very high81.9Confident49 Ų4969.8 Ų69.819%0.18540%0.399CS..SBendtrans-125.662.9170.7-60.7-176.1-59.31450.9108.5D28 Q29 K33 E60 D134 L135D28-R31 CarbonylContact O-C 3.59Å; D28-R31 PolarHBondContact O-N 3.31Å; D28-R31 IonicContact OD1-CZ 2.75Å; D28-R31 IonicContact OD1-NE 2.94Å; D28-R31 IonicContact OD1-NH2 3.66Å; D28-R31 PolarHBondContact OD1-NH2 3.04Å; Q29-R31 VanDerWaalsContact C-N 3.33Å; R31-K33 PolarHBondContact O-N 2.95Å; R31-E60 WeakPolarHBondContact CG-O 3.3Å; R31-D134 WeakPolarHBondContact CD-OD2 3.41Å; R31-L135 HydrophobicContact CB-CD2 4.39Å; R31-L135 HydrophobicContact CG-CD2 3.96Å
32P95.9Very high83.9Confident24 Ų2473.3 Ų73.316%0.15640%0.397CS..  trans-58.2136-169.925.2-35.2000110.2K34 I35 I59 Y137P32-K34 PolarHBondContact O-N 3.47Å; P32-I35 HydrophobicContact CG-CD1 4.11Å; P32-I35 HydrophobicContact CG-CG1 3.77Å; P32-I59 HydrophobicContact CG-CG2 4.11Å; P32-Y137 VanDerWaalsContact O-CE1 3.24Å; P32-Y137 WeakPolarHBondContact O-CE1 3.19Å; P32-Y137 PolarHBondContact O-OH 2.94Å
33K96.5Very high86.2Confident119 Ų11974.2 Ų74.252%0.51740%0.396SS..SBendtrans-68.1-19.2178.3-63.2-56.5-173.3-172.10113.2W8 R31W8-K33 HydrophobicContact CB-CD 4.03Å; W8-K33 HydrophobicContact CD2-CD 3.86Å; W8-K33 HydrophobicContact CE3-CD 3.73Å; W8-K33 HydrophobicContact CG-CD 4.02Å; W8-K33 HydrophobicContact CZ3-CD 4.48Å; W8-K33 PolarHBondContact N-O 3.4Å; R31-K33 PolarHBondContact O-N 2.95Å
34K97.6Very high88.5Confident116 Ų11667.6 Ų67.650%0.50436%0.356SS..EExtended strand (participates in β ladder)trans-143.4130.8176.5-61.6-178.8-172.6174.70110.6T5 L6 R7 P32T5-K34 HydrophobicContact CG2-CB 4.19Å; T5-K34 HydrophobicContact CG2-CD 4.45Å; T5-K34 HydrophobicContact CG2-CG 4.31Å; L6-K34 WeakPolarHBondContact O-CA 3.46Å; R7-K34 VanDerWaalsContact NH1-CE 3.32Å; P32-K34 PolarHBondContact O-N 3.47Å
35I98.4Very high90.5Very high1 Ų167.6 Ų67.61%0.00535%0.352CS..EExtended strand (participates in β ladder)trans-112.7127.7166-64170.8000106.6T5 L6 P32 I44 I46 Y57 I59 F114 Y137T5-I35 CarbonylContact C-O 3.56Å; T5-I35 WeakPolarHBondContact CA-O 3.38Å; L6-I35 HydrophobicContact CB-CB 4.1Å; L6-I35 HydrophobicContact CD1-CB 4.39Å; L6-I35 HydrophobicContact CD1-CG2 4.37Å; L6-I35 HydrophobicContact CG-CB 4.39Å; L6-I35 PolarHBondContact N-O 2.84Å; L6-I35 PolarHBondContact O-N 3.49Å; P32-I35 HydrophobicContact CG-CD1 4.11Å; P32-I35 HydrophobicContact CG-CG1 3.77Å; I35-I44 HydrophobicContact CG2-CD1 3.54Å; I35-I46 HydrophobicContact CG2-CD1 3.96Å; I35-I46 HydrophobicContact CG2-CG1 4.35Å; I35-Y57 HydrophobicContact CB-CD1 4.15Å; I35-Y57 HydrophobicContact CB-CE1 4.28Å; I35-Y57 HydrophobicContact CB-CG 4.27Å; I35-Y57 HydrophobicContact CG1-CD1 3.78Å; I35-Y57 HydrophobicContact CG1-CE1 4.29Å; I35-Y57 HydrophobicContact CG1-CG 4.03Å; I35-Y57 HydrophobicContact CG2-CD1 4.1Å; I35-Y57 HydrophobicContact CG2-CD2 3.63Å; I35-Y57 HydrophobicContact CG2-CE1 4.33Å; I35-Y57 HydrophobicContact CG2-CE2 3.86Å; I35-Y57 HydrophobicContact CG2-CG 3.74Å; I35-I59 HydrophobicContact CD1-CG2 4.28Å; I35-F114 HydrophobicContact CD1-CE2 4.24Å; I35-Y137 HydrophobicContact CD1-CE1 4.13Å; I35-Y137 HydrophobicContact CD1-CE2 4.47Å; I35-Y137 HydrophobicContact CG1-CE1 4.4Å
36K97.7Very high92.4Very high79 Ų7961.7 Ų61.734%0.34331%0.31SS..EExtended strand (participates in β ladder)trans-133.8122.5-169.3179.8165166.8159.70112.3T3 V4 K38 Y57T3-K36 HydrophobicContact CG2-CD 3.83Å; T3-K36 HydrophobicContact CG2-CG 3.86Å; V4-K36 CarbonylContact O-C 3.51Å; V4-K36 VanDerWaalsContact O-CA 3.3Å; V4-K36 WeakPolarHBondContact O-CA 3.43Å; K36-K38 HydrophobicContact CG-CG 4.28Å; K36-K38 PolarHBondContact O-N 2.98Å; K36-Y57 VanDerWaalsContact N-CZ 3.32Å; K36-Y57 PolarHBondContact N-OH 3.08Å; K36-Y57 PolarHBondContact O-OH 3.27Å
37L97.5Very high94Very high1 Ų161 Ų611%0.00531%0.305CS..EExtended strand (participates in β ladder)trans-85.1105.7162.3-177.864.9000108.1V4 Q41 I44 I75 R77V4-L37 HydrophobicContact CB-CB 4.08Å; V4-L37 HydrophobicContact CG2-CB 4.43Å; V4-L37 HydrophobicContact CG2-CD2 4.36Å; V4-L37 PolarHBondContact N-O 2.92Å; V4-L37 PolarHBondContact O-N 2.75Å; L37-Q41 HydrophobicContact CD1-CB 3.95Å; L37-Q41 HydrophobicContact CD1-CG 3.77Å; L37-I44 HydrophobicContact CB-CD1 4.34Å; L37-I44 HydrophobicContact CB-CG1 4.43Å; L37-I44 HydrophobicContact CD1-CG1 4.34Å; L37-I44 HydrophobicContact CD1-CG2 3.96Å; L37-I75 HydrophobicContact CD2-CG2 4.04Å; L37-R77 HydrophobicContact CD2-CB 4.19Å
38K94.7Very high94.9Very high119 Ų11962.1 Ų62.152%0.51730%0.301SS..  trans-69.3158.6-175-64.1175.3-174.7171.20111.7K36 G40 Q41 R77K36-K38 HydrophobicContact CG-CG 4.28Å; K36-K38 PolarHBondContact O-N 2.98Å; K38-G40 PolarHBondContact O-N 3.38Å; K38-Q41 HydrophobicContact CB-CB 4.17Å; K38-Q41 WeakPolarHBondContact O-CB 3.32Å; K38-Q41 PolarHBondContact O-N 3.1Å; K38-R77 PolarHBondContact O-NH1 3.2Å; K38-R77 VanDerWaalsContact O-NH1 3.12Å; K38-R77 PolarHBondContact O-NH2 3.27Å
39P90.8Very high95.5Very high58 Ų5860.3 Ų60.338%0.37729%0.291SS..THydrogen-bonded Turntrans-54.6139.9167.8-24.435.9000110.8M1 T3 Q41 S144M1-P39 HydrophobicContact CB-CB 4.43Å; T3-P39 WeakPolarHBondContact OG1-CD 3.22Å; T3-P39 WeakPolarHBondContact OG1-CG 3.32Å; P39-Q41 PolarHBondContact O-N 3.43Å; P39-S144 WeakPolarHBondContact CG-OG 3.08Å
40G89.7Confident95.8Very high56 Ų5655.6 Ų55.658%0.57727%0.27SS*.THydrogen-bonded Turntrans75.3-24.8-176.800000115.5K38 K42K38-G40 PolarHBondContact O-N 3.38Å; G40-K42 PolarHBondContact O-N 3.27Å
41Q94.6Very high95.9Very high50 Ų5059.3 Ų59.323%0.23430%0.298CS..  trans-66.8127.8176.1-172169.72.600111L37 K38 P39 E43 R77L37-Q41 HydrophobicContact CD1-CB 3.95Å; L37-Q41 HydrophobicContact CD1-CG 3.77Å; K38-Q41 HydrophobicContact CB-CB 4.17Å; K38-Q41 WeakPolarHBondContact O-CB 3.32Å; K38-Q41 PolarHBondContact O-N 3.1Å; P39-Q41 PolarHBondContact O-N 3.43Å; Q41-E43 WeakPolarHBondContact CG-O 3.4Å; Q41-E43 PolarHBondContact NE2-O 2.9Å; Q41-R77 PolarHBondContact O-NH1 2.96Å
42K95.7Very high96Very high134 Ų13465.7 Ų65.758%0.58333%0.327SS*.  trans-71.8-46.2-178-174.1-171.6173.3-160.60111.8G40 R77G40-K42 PolarHBondContact O-N 3.27Å; K42-R77 PolarHBondContact O-N 2.97Å
43E97.2Very high95.9Very high80 Ų8070 Ų7037%0.37435%0.348SS..EExtended strand (participates in β ladder)trans-151.5162.4-175.165.5-167.4-159.200112Q41 T74 I75Q41-E43 WeakPolarHBondContact CG-O 3.4Å; Q41-E43 PolarHBondContact NE2-O 2.9Å; E43-T74 HydrophobicContact CB-CG2 4.29Å; E43-I75 CarbonylContact C-O 3.56Å; E43-I75 WeakPolarHBondContact CA-O 3.25Å
44I98.3Very high95.9Very high1 Ų168.6 Ų68.61%0.00535%0.351CS..EExtended strand (participates in β ladder)trans-129.8138.1165.152.1169.4000110.4I35 L37 I46 D56 Y57 T74 I75I35-I44 HydrophobicContact CG2-CD1 3.54Å; L37-I44 HydrophobicContact CB-CD1 4.34Å; L37-I44 HydrophobicContact CB-CG1 4.43Å; L37-I44 HydrophobicContact CD1-CG1 4.34Å; L37-I44 HydrophobicContact CD1-CG2 3.96Å; I44-I46 HydrophobicContact CD1-CD1 4.27Å; I44-I46 HydrophobicContact CD1-CG1 4.46Å; I44-D56 VanDerWaalsContact CA-OD2 3.32Å; I44-D56 WeakPolarHBondContact CA-OD2 3.35Å; I44-D56 HydrophobicContact CB-CB 4.28Å; I44-D56 HydrophobicContact CG2-CB 4.31Å; I44-Y57 HydrophobicContact CB-CD2 4.3Å; I44-Y57 HydrophobicContact CB-CE2 4.4Å; I44-Y57 HydrophobicContact CD1-CD2 4.06Å; I44-Y57 HydrophobicContact CD1-CE2 4.02Å; I44-Y57 HydrophobicContact CG2-CD2 4.39Å; I44-Y57 HydrophobicContact CG2-CE2 4.03Å; I44-T74 WeakPolarHBondContact O-CA 3.33Å; I44-I75 HydrophobicContact CD1-CB 4.26Å; I44-I75 HydrophobicContact CD1-CD1 4.23Å; I44-I75 HydrophobicContact CG1-CB 3.81Å; I44-I75 HydrophobicContact CG1-CG1 4.43Å; I44-I75 PolarHBondContact N-O 3.23Å; I44-I75 PolarHBondContact O-N 3.41Å
45L98.4Very high95.9Very high49 Ų4963.8 Ų63.826%0.25733%0.332SS..EExtended strand (participates in β ladder)trans-95.1130.3172.4-59.4179.2000110.1P55 D56 Y57 T74L45-P55 HydrophobicContact CB-CB 4.36Å; L45-P55 WeakPolarHBondContact O-CB 3.4Å; L45-D56 PolarHBondContact N-OD2 3.19Å; L45-D56 PolarHBondContact O-N 3.26Å; L45-Y57 PolarHBondContact O-N 2.84Å; L45-T74 HydrophobicContact CD2-CG2 4.1Å
46I98.7Very high95.9Very high1 Ų167.9 Ų67.91%0.00535%0.353CS..EExtended strand (participates in β ladder)trans-121.8132.7179.5-54169.6000107.8I35 I44 I59 H72 A73 I75 F114I35-I46 HydrophobicContact CG2-CD1 3.96Å; I35-I46 HydrophobicContact CG2-CG1 4.35Å; I44-I46 HydrophobicContact CD1-CD1 4.27Å; I44-I46 HydrophobicContact CD1-CG1 4.46Å; I46-I59 HydrophobicContact CG2-CD1 3.57Å; I46-I59 HydrophobicContact CG2-CG1 4.1Å; I46-I59 HydrophobicContact CG2-CG2 4.19Å; I46-H72 WeakPolarHBondContact O-CB 3.31Å; I46-H72 PolarHBondContact O-N 3.04Å; I46-H72 VanDerWaalsContact O-N 3.08Å; I46-A73 HydrophobicContact CB-CB 4.45Å; I46-A73 PolarHBondContact N-O 2.84Å; I46-A73 PolarHBondContact O-N 3.32Å; I46-A73 VanDerWaalsContact O-O 3.13Å; I46-I75 HydrophobicContact CD1-CD1 4.1Å; I46-I75 HydrophobicContact CD1-CG1 4.25Å; I46-F114 HydrophobicContact CD1-CE1 4.17Å; I46-F114 HydrophobicContact CD1-CZ 3.79Å; I46-F114 HydrophobicContact CG2-CE1 4.25Å; I46-F114 HydrophobicContact CG2-CZ 4.27Å
47G98.3Very high95.9Very high0 Ų066.4 Ų66.40%035%0.346CS..EExtended strand (participates in β ladder)trans172.4-178.8176.100000113.5P55 Y57 P58 I59 S69G47-P55 WeakPolarHBondContact O-CG 3.45Å; G47-Y57 PolarHBondContact N-O 2.87Å; G47-P58 CarbonylContact O-C 3.55Å; G47-P58 WeakPolarHBondContact O-CA 3.41Å; G47-I59 PolarHBondContact O-N 2.8Å; G47-S69 WeakPolarHBondContact CA-O 3.2Å
48R97.2Very high95.9Very high76 Ų7668.4 Ų68.429%0.28736%0.359SS..SBendtrans-68.5150.6175.8-163.8176.271.4-170.74.1110.4N50 I59 S65 I68 S69 R70R48-N50 PolarHBondContact O-N 2.82Å; R48-I59 WeakPolarHBondContact CA-O 3.12Å; R48-S65 WeakPolarHBondContact CD-O 3.48Å; R48-S65 PolarHBondContact NH1-O 3.05Å; R48-I68 HydrophobicContact CB-CB 4.34Å; R48-I68 HydrophobicContact CB-CG2 3.89Å; R48-S69 PolarHBondContact N-O 2.95Å; R48-R70 WeakPolarHBondContact O-CA 3.44Å
49I95.1Very high96Very high74 Ų7462.8 Ų62.838%0.37934%0.335SS..  trans-45.2130.9177.2-57.3168.1000111.2Y30 P58Y30-I49 HydrophobicContact CD1-CD1 4.11Å; Y30-I49 HydrophobicContact CD1-CG1 4.36Å; Y30-I49 HydrophobicContact CD2-CD1 4.44Å; Y30-I49 HydrophobicContact CE1-CD1 3.38Å; Y30-I49 HydrophobicContact CE1-CG1 3.92Å; Y30-I49 HydrophobicContact CE2-CD1 3.78Å; Y30-I49 VanDerWaalsContact OH-CD1 3.23Å; Y30-I49 WeakPolarHBondContact OH-CD1 3.38Å; I49-P58 HydrophobicContact CG1-CB 3.94Å
50N94.2Very high96.3Very high27 Ų2762.1 Ų62.114%0.14433%0.326CS..  trans-144.5114.3178.21791.8000108.6R48 K52 I53 P54 R70R48-N50 PolarHBondContact O-N 2.82Å; N50-K52 VanDerWaalsContact C-N 3.3Å; N50-K52 PolarHBondContact O-N 3.08Å; N50-K52 PolarHBondContact OD1-N 3.14Å; N50-K52 VanDerWaalsContact OD1-N 3.1Å; N50-I53 WeakPolarHBondContact CB-O 3.32Å; N50-I53 PolarHBondContact ND2-O 3.27Å; N50-I53 CarbonylContact O-C 3.6Å; N50-I53 VanDerWaalsContact O-C 3.3Å; N50-P54 WeakPolarHBondContact O-CA 3.33Å; N50-P54 VanDerWaalsContact O-N 3.13Å; N50-R70 HydrophobicContact CB-CB 4.07Å; N50-R70 HydrophobicContact CB-CG 4.09Å
51T94.1Very high96.4Very high131 Ų13159.7 Ų59.780%0.80430%0.301SS*.SBendtrans-72-24.2-177.452.50000113.2
52K95.6Very high96.2Very high184 Ų18458 Ų5880%0.829%0.294SS*.SBendtrans-78.6-39.9179.9-64.6-172.4178-172.50112.2N50N50-K52 VanDerWaalsContact C-N 3.3Å; N50-K52 PolarHBondContact O-N 3.08Å; N50-K52 PolarHBondContact OD1-N 3.14Å; N50-K52 VanDerWaalsContact OD1-N 3.1Å
53I93.9Very high95.9Very high114 Ų11453.7 Ų53.759%0.58528%0.277SS*.SBendtrans-14088.4178-54176.4000106.5N50N50-I53 WeakPolarHBondContact CB-O 3.32Å; N50-I53 PolarHBondContact ND2-O 3.27Å; N50-I53 CarbonylContact O-C 3.6Å; N50-I53 VanDerWaalsContact O-C 3.3Å
54P96.5Very high95.5Very high89 Ų8952.8 Ų52.858%0.57828%0.275SS*.  trans-65.4132.9-179.2-22.334.3000111.3N50N50-P54 WeakPolarHBondContact O-CA 3.33Å; N50-P54 VanDerWaalsContact O-N 3.13Å
55P97.6Very high95.1Very high16 Ų1654.6 Ų54.610%0.10429%0.288CS..  trans-69.6152.4168.830.8-34.3000110.2L45 G47 Y57 P58L45-P55 HydrophobicContact CB-CB 4.36Å; L45-P55 WeakPolarHBondContact O-CB 3.4Å; G47-P55 WeakPolarHBondContact O-CG 3.45Å; P55-Y57 PolarHBondContact O-N 3Å; P55-P58 HydrophobicContact CG-CB 4.09Å
56D97.9Very high94.8Very high86 Ų8661.3 Ų61.346%0.4631%0.309SS..SBendtrans-60.8-34.4169.9-63.1-75.4000111.3I44 L45I44-D56 VanDerWaalsContact CA-OD2 3.32Å; I44-D56 WeakPolarHBondContact CA-OD2 3.35Å; I44-D56 HydrophobicContact CB-CB 4.28Å; I44-D56 HydrophobicContact CG2-CB 4.31Å; L45-D56 PolarHBondContact N-OD2 3.19Å; L45-D56 PolarHBondContact O-N 3.26Å
57Y98.1Very high94.6Very high48 Ų4861.6 Ų61.619%0.18831%0.312CS..EExtended strand (participates in β ladder)trans-125.292.4177.4-71.6-82.6000110.5I35 K36 I44 L45 G47 P55 I59I35-Y57 HydrophobicContact CB-CD1 4.15Å; I35-Y57 HydrophobicContact CB-CE1 4.28Å; I35-Y57 HydrophobicContact CB-CG 4.27Å; I35-Y57 HydrophobicContact CG1-CD1 3.78Å; I35-Y57 HydrophobicContact CG1-CE1 4.29Å; I35-Y57 HydrophobicContact CG1-CG 4.03Å; I35-Y57 HydrophobicContact CG2-CD1 4.1Å; I35-Y57 HydrophobicContact CG2-CD2 3.63Å; I35-Y57 HydrophobicContact CG2-CE1 4.33Å; I35-Y57 HydrophobicContact CG2-CE2 3.86Å; I35-Y57 HydrophobicContact CG2-CG 3.74Å; K36-Y57 VanDerWaalsContact N-CZ 3.32Å; K36-Y57 PolarHBondContact N-OH 3.08Å; K36-Y57 PolarHBondContact O-OH 3.27Å; I44-Y57 HydrophobicContact CB-CD2 4.3Å; I44-Y57 HydrophobicContact CB-CE2 4.4Å; I44-Y57 HydrophobicContact CD1-CD2 4.06Å; I44-Y57 HydrophobicContact CD1-CE2 4.02Å; I44-Y57 HydrophobicContact CG2-CD2 4.39Å; I44-Y57 HydrophobicContact CG2-CE2 4.03Å; L45-Y57 PolarHBondContact O-N 2.84Å; G47-Y57 PolarHBondContact N-O 2.87Å; P55-Y57 PolarHBondContact O-N 3Å; Y57-I59 PolarHBondContact O-N 2.93Å
58P97.2Very high94.6Very high44 Ų4461.7 Ų61.729%0.28631%0.312SS..EExtended strand (participates in β ladder)trans-66125.8169.726.8-32.2000109.9Y30 G47 I49 P55Y30-P58 HydrophobicContact CD1-CB 4.21Å; Y30-P58 HydrophobicContact CD1-CG 4.44Å; Y30-P58 HydrophobicContact CE1-CB 4.5Å; G47-P58 CarbonylContact O-C 3.55Å; G47-P58 WeakPolarHBondContact O-CA 3.41Å; I49-P58 HydrophobicContact CG1-CB 3.94Å; P55-P58 HydrophobicContact CG-CB 4.09Å
59I97.6Very high94.6Very high0 Ų059.4 Ų59.40%031%0.307CS..  trans-127.8152176.768.8175.2000112.3Y30 P32 I35 I46 G47 R48 Y57 I68 F114 L135Y30-I59 CarbonylContact O-C 3.53Å; Y30-I59 WeakPolarHBondContact O-CA 3.18Å; P32-I59 HydrophobicContact CG-CG2 4.11Å; I35-I59 HydrophobicContact CD1-CG2 4.28Å; I46-I59 HydrophobicContact CG2-CD1 3.57Å; I46-I59 HydrophobicContact CG2-CG1 4.1Å; I46-I59 HydrophobicContact CG2-CG2 4.19Å; G47-I59 PolarHBondContact O-N 2.8Å; R48-I59 WeakPolarHBondContact CA-O 3.12Å; Y57-I59 PolarHBondContact O-N 2.93Å; I59-I68 HydrophobicContact CD1-CD1 4.49Å; I59-I68 HydrophobicContact CD1-CG2 4.17Å; I59-I68 HydrophobicContact CG1-CG2 3.72Å; I59-F114 HydrophobicContact CD1-CB 3.76Å; I59-F114 HydrophobicContact CD1-CD1 4.36Å; I59-F114 HydrophobicContact CD1-CD2 3.93Å; I59-F114 HydrophobicContact CD1-CG 3.76Å; I59-L135 HydrophobicContact CB-CD2 4.32Å; I59-L135 HydrophobicContact CD1-CD1 4.22Å
60E95.7Very high94.7Very high44 Ų4462.7 Ų62.721%0.20632%0.315CS..  trans-146.3134.5177-171.6167.8-166.700110Y30 R31 S65Y30-E60 HydrophobicContact CD2-CB 4.37Å; Y30-E60 WeakPolarHBondContact CD2-OE2 3.22Å; Y30-E60 HydrophobicContact CG-CB 4.31Å; Y30-E60 PolarHBondContact O-N 3.39Å; R31-E60 WeakPolarHBondContact CG-O 3.3Å; E60-S65 WeakPolarHBondContact OE1-CB 3.26Å
61S93.5Very high94.9Very high5 Ų565.6 Ų65.64%0.03533%0.331CS..  trans-86.8132.5175.1179.70000109.9I63 N64 S65 D134S61-I63 VanDerWaalsContact C-N 3.28Å; S61-I63 WeakPolarHBondContact OG-CB 3.46Å; S61-I63 PolarHBondContact OG-N 3.02Å; S61-I63 VanDerWaalsContact OG-N 3.12Å; S61-N64 CarbonylContact O-C 3.45Å; S61-S65 PolarHBondContact O-N 2.96Å; S61-D134 WeakPolarHBondContact CA-OD2 3.45Å; S61-D134 PolarHBondContact OG-OD1 3.04Å; S61-D134 PolarHBondContact OG-OD2 3.36Å
62C90.1Very high95.1Very high14 Ų1459.4 Ų59.410%0.09529%0.293CS..SBendtrans-67.1-32.1168.169.40000110.5L12 S24 S26 N64 D134L12-C62 WeakPolarHBondContact CD2-SG 3.47Å; S24-C62 WeakPolarHBondContact CB-O 3.5Å; S24-C62 WeakPolarHBondContact OG-CA 3.46Å; S24-C62 WeakPolarHBondContact OG-CB 3.26Å; S24-C62 PolarHBondContact OG-O 3.23Å; S26-C62 VanDerWaalsContact OG-CB 3.31Å; S26-C62 WeakPolarHBondContact OG-CB 3.3Å; C62-N64 VanDerWaalsContact C-N 3.34Å; C62-N64 PolarHBondContact O-N 3.3Å; C62-D134 PolarHBondContact N-OD2 3.46Å; C62-D134 VanDerWaalsContact SG-CG 3.54Å; C62-D134 PolarHBondContact SG-OD2 2.79Å; C62-D134 VanDerWaalsContact SG-OD2 3.33Å
63I89.1Confident95.2Very high44 Ų4450.6 Ų50.623%0.22625%0.254CS..SBendtrans-58.1-48.8178.7-52.8173000110.6L12 S61 L117L12-I63 HydrophobicContact CD1-CD1 3.59Å; L12-I63 HydrophobicContact CD1-CG1 3.93Å; L12-I63 HydrophobicContact CD2-CD1 3.99Å; L12-I63 HydrophobicContact CD2-CG1 3.47Å; L12-I63 VanDerWaalsContact CD2-CG1 3.47Å; L12-I63 HydrophobicContact CG-CD1 4.43Å; L12-I63 HydrophobicContact CG-CG1 4.35Å; S61-I63 VanDerWaalsContact C-N 3.28Å; S61-I63 WeakPolarHBondContact OG-CB 3.46Å; S61-I63 PolarHBondContact OG-N 3.02Å; S61-I63 VanDerWaalsContact OG-N 3.12Å; I63-L117 HydrophobicContact CG2-CD1 4.01Å; I63-L117 HydrophobicContact CG2-CD2 3.79Å; I63-L117 HydrophobicContact CG2-CG 4.13Å
64N89.4Confident95.5Very high62 Ų6245.8 Ų45.833%0.33223%0.23SC..  trans-168.2115.7172.9174.7-5.3000109.5S61 C62 R66 T67S61-N64 CarbonylContact O-C 3.45Å; C62-N64 VanDerWaalsContact C-N 3.34Å; C62-N64 PolarHBondContact O-N 3.3Å; N64-R66 PolarHBondContact O-N 2.84Å; N64-R66 WeakPolarHBondContact OD1-CB 3.42Å; N64-R66 PolarHBondContact OD1-N 3.33Å; N64-T67 HydrophobicContact CB-CG2 4Å; N64-T67 WeakPolarHBondContact O-CB 3.23Å; N64-T67 WeakPolarHBondContact O-CG2 3.3Å; N64-T67 PolarHBondContact O-N 2.7Å; N64-T67 PolarHBondContact O-OG1 2.83Å
65S89.2Confident95.6Very high39 Ų3941.6 Ų41.627%0.27320%0.203SC..G310 helixtrans-60.4-18.3-178.167.60000115.1R48 E60 S61 T67 I68R48-S65 WeakPolarHBondContact CD-O 3.48Å; R48-S65 PolarHBondContact NH1-O 3.05Å; E60-S65 WeakPolarHBondContact OE1-CB 3.26Å; S61-S65 PolarHBondContact O-N 2.96Å; S65-T67 VanDerWaalsContact C-N 3.3Å; S65-I68 PolarHBondContact O-N 3.34Å
66R91.1Very high95.5Very high189 Ų18943.4 Ų43.471%0.71321%0.21SC*.G310 helixtrans-79-10.2174.8-66.1-174.3-80.3-173.1-5.7113.5N64 I68 N91N64-R66 PolarHBondContact O-N 2.84Å; N64-R66 WeakPolarHBondContact OD1-CB 3.42Å; N64-R66 PolarHBondContact OD1-N 3.33Å; R66-I68 PolarHBondContact O-N 2.81Å; R66-N91 PolarHBondContact O-ND2 2.86Å
67T95.1Very high95.4Very high8 Ų841.3 Ų41.35%0.04920%0.196CC..G310 helixtrans-65.8-24.217061.70000111N64 S65 N91 L117N64-T67 HydrophobicContact CB-CG2 4Å; N64-T67 WeakPolarHBondContact O-CB 3.23Å; N64-T67 WeakPolarHBondContact O-CG2 3.3Å; N64-T67 PolarHBondContact O-N 2.7Å; N64-T67 PolarHBondContact O-OG1 2.83Å; S65-T67 VanDerWaalsContact C-N 3.3Å; T67-N91 VanDerWaalsContact CA-ND2 3.33Å; T67-N91 WeakPolarHBondContact CA-ND2 3.33Å; T67-N91 WeakPolarHBondContact O-CB 3.12Å; T67-N91 PolarHBondContact O-ND2 2.89Å; T67-N91 VanDerWaalsContact O-ND2 3.09Å; T67-L117 HydrophobicContact CG2-CD2 4.12Å
68I97.6Very high95.1Very high1 Ų140.5 Ų40.51%0.00520%0.197CC..SBendtrans-99115.3180-50.5-52.6000111.6R48 I59 S65 R66 H72 F114 L135R48-I68 HydrophobicContact CB-CB 4.34Å; R48-I68 HydrophobicContact CB-CG2 3.89Å; I59-I68 HydrophobicContact CD1-CD1 4.49Å; I59-I68 HydrophobicContact CD1-CG2 4.17Å; I59-I68 HydrophobicContact CG1-CG2 3.72Å; S65-I68 PolarHBondContact O-N 3.34Å; R66-I68 PolarHBondContact O-N 2.81Å; I68-H72 WeakPolarHBondContact CA-ND1 3.33Å; I68-H72 HydrophobicContact CG2-CB 4.34Å; I68-F114 HydrophobicContact CD1-CB 4.13Å; I68-L135 HydrophobicContact CD1-CD1 3.54Å; I68-L135 HydrophobicContact CG1-CD1 3.75Å
69S98Very high94.5Very high28 Ų2843.8 Ų43.820%0.19623%0.228CC..  trans-68.3152169.2-620000112.7G47 R48 N71 H72 M90G47-S69 WeakPolarHBondContact CA-O 3.2Å; R48-S69 PolarHBondContact N-O 2.95Å; S69-N71 VanDerWaalsContact CB-O 3.26Å; S69-N71 WeakPolarHBondContact CB-O 3.2Å; S69-H72 PolarHBondContact N-ND1 3.19Å; S69-M90 PolarHBondContact OG-N 2.78Å
70R97.6Very high93.8Very high144 Ų14453.5 Ų53.554%0.54327%0.27SS..SBendtrans-60.9-43.3174.8-75.2178.2-68.9179.8-1.2112.7R48 N50R48-R70 WeakPolarHBondContact O-CA 3.44Å; N50-R70 HydrophobicContact CB-CB 4.07Å; N50-R70 HydrophobicContact CB-CG 4.09Å
71N97.5Very high93.3Very high88 Ų8860 Ų6047%0.47129%0.293SS..SBendtrans-103.3102.2163179.819.8000106.2S69 H88S69-N71 VanDerWaalsContact CB-O 3.26Å; S69-N71 WeakPolarHBondContact CB-O 3.2Å; N71-H88 PolarHBondContact OD1-CD2 2.85Å
72H98.6Very high93.1Very high0 Ų061.5 Ų61.50%031%0.309CS..  trans-103.9-53.7-173.4-164.1106.4000111.6I46 I68 S69 H88 S89 G92 T93 F114 G115I46-H72 WeakPolarHBondContact O-CB 3.31Å; I46-H72 PolarHBondContact O-N 3.04Å; I46-H72 VanDerWaalsContact O-N 3.08Å; I68-H72 WeakPolarHBondContact CA-ND1 3.33Å; I68-H72 HydrophobicContact CG2-CB 4.34Å; S69-H72 PolarHBondContact N-ND1 3.19Å; H72-H88 CarbonylContact O-C 3.51Å; H72-H88 WeakPolarHBondContact O-CA 3.4Å; H72-H88 PolarHBondContact O-N 2.75Å; H72-S89 VanDerWaalsContact CE1-CB 3.43Å; H72-S89 WeakPolarHBondContact CE1-CB 3.34Å; H72-S89 WeakPolarHBondContact ND1-CB 3.23Å; H72-S89 PolarHBondContact NE2-OG 3.24Å; H72-S89 PolarHBondContact O-N 3.39Å; H72-G92 PolarHBondContact NE2-O 2.95Å; H72-T93 PolarHBondContact CD2-OG1 2.82Å; H72-T93 VanDerWaalsContact CD2-OG1 3.31Å; H72-F114 AromaticContact CD2-CD1 3.8Å; H72-G115 PolarHBondContact NE2-N 3.22Å
73A98.8Very high93.4Very high0 Ų061 Ų610%031%0.306CS..EExtended strand (participates in β ladder)trans-151.8158-176.300000110.7I46 L85 Y86 T93 F114I46-A73 HydrophobicContact CB-CB 4.45Å; I46-A73 PolarHBondContact N-O 2.84Å; I46-A73 PolarHBondContact O-N 3.32Å; I46-A73 VanDerWaalsContact O-O 3.13Å; A73-L85 HydrophobicContact CB-CD1 4.1Å; A73-Y86 WeakPolarHBondContact CA-O 3.17Å; A73-Y86 VanDerWaalsContact CB-O 3.3Å; A73-Y86 WeakPolarHBondContact CB-O 3.22Å; A73-T93 HydrophobicContact CB-CG2 4.44Å; A73-F114 HydrophobicContact CB-CD1 4.23Å; A73-F114 HydrophobicContact CB-CE1 3.8Å
74T98.6Very high93.8Very high13 Ų1359.3 Ų59.38%0.0830%0.298CS..EExtended strand (participates in β ladder)trans-129.2139.3174-55.50000108.9E43 I44 L45 L85 Y86 H88E43-T74 HydrophobicContact CB-CG2 4.29Å; I44-T74 WeakPolarHBondContact O-CA 3.33Å; L45-T74 HydrophobicContact CD2-CG2 4.1Å; T74-L85 WeakPolarHBondContact O-CA 3.43Å; T74-Y86 PolarHBondContact N-O 2.96Å; T74-Y86 VanDerWaalsContact N-O 3.14Å; T74-Y86 PolarHBondContact O-N 3.29Å; T74-H88 PolarHBondContact OG1-CD2 3.19Å; T74-H88 VanDerWaalsContact OG1-CD2 3.31Å; T74-H88 PolarHBondContact OG1-NE2 3.4Å
75I98.5Very high94.3Very high1 Ų156.4 Ų56.41%0.00528%0.282CS..EExtended strand (participates in β ladder)trans-111.2116.5164.3-57177.9000108.1L6 L37 E43 I44 I46 I84 L85 L106L6-I75 HydrophobicContact CD1-CD1 3.89Å; L6-I75 HydrophobicContact CD2-CD1 4.36Å; L6-I75 HydrophobicContact CG-CD1 4.19Å; L37-I75 HydrophobicContact CD2-CG2 4.04Å; E43-I75 CarbonylContact C-O 3.56Å; E43-I75 WeakPolarHBondContact CA-O 3.25Å; I44-I75 HydrophobicContact CD1-CB 4.26Å; I44-I75 HydrophobicContact CD1-CD1 4.23Å; I44-I75 HydrophobicContact CG1-CB 3.81Å; I44-I75 HydrophobicContact CG1-CG1 4.43Å; I44-I75 PolarHBondContact N-O 3.23Å; I44-I75 PolarHBondContact O-N 3.41Å; I46-I75 HydrophobicContact CD1-CD1 4.1Å; I46-I75 HydrophobicContact CD1-CG1 4.25Å; I75-I84 CarbonylContact C-O 3.52Å; I75-I84 WeakPolarHBondContact CA-O 3.34Å; I75-L85 HydrophobicContact CD1-CD1 4.14Å; I75-L85 HydrophobicContact CG1-CB 4.39Å; I75-L85 HydrophobicContact CG1-CD1 3.54Å; I75-L106 HydrophobicContact CD1-CD1 3.94Å; I75-L106 HydrophobicContact CG1-CD1 4.41Å; I75-L106 HydrophobicContact CG2-CD1 4.05Å
76E97.2Very high94.7Very high53 Ų5357.7 Ų57.725%0.24828%0.281CS..EExtended strand (participates in β ladder)trans-108.3142.8179.7-169.9-171.1173.100110.4S83 I84 Y86E76-S83 CarbonylContact O-C 3.52Å; E76-S83 VanDerWaalsContact O-CA 3.32Å; E76-S83 WeakPolarHBondContact O-CA 3.39Å; E76-I84 PolarHBondContact N-O 3.09Å; E76-I84 PolarHBondContact O-N 2.65Å; E76-Y86 HydrophobicContact CB-CE2 3.97Å; E76-Y86 WeakPolarHBondContact OE2-CE2 3.27Å; E76-Y86 PolarHBondContact OE2-OH 2.91Å
77R95.1Very high95.1Very high42 Ų4250 Ų5016%0.15825%0.254CS..EExtended strand (participates in β ladder)trans-85.3115.1166.3-172.7172.4-73.6129.12.6109.9S2 L37 K38 Q41 K42S2-R77 PolarHBondContact O-NH2 2.92Å; L37-R77 HydrophobicContact CD2-CB 4.19Å; K38-R77 PolarHBondContact O-NH1 3.2Å; K38-R77 VanDerWaalsContact O-NH1 3.12Å; K38-R77 PolarHBondContact O-NH2 3.27Å; Q41-R77 PolarHBondContact O-NH1 2.96Å; K42-R77 PolarHBondContact O-N 2.97Å
78S91.6Very high95.2Very high32 Ų3253.8 Ų53.822%0.22427%0.271CS..EExtended strand (participates in β ladder)trans-91.6134.5169.6-179.90000111.1K80 R81 G82S78-K80 PolarHBondContact O-N 3.06Å; S78-K80 PolarHBondContact OG-N 2.99Å; S78-R81 PolarHBondContact OG-N 3.31Å; S78-G82 WeakPolarHBondContact CA-O 3.43Å; S78-G82 WeakPolarHBondContact CB-O 3.41Å; S78-G82 PolarHBondContact N-O 2.9Å; S78-G82 PolarHBondContact O-N 2.87Å
79A84.4Confident95.2Very high113 Ų11354.2 Ų54.293%0.93427%0.274SS*.THydrogen-bonded Turntrans-61.4-25.3175.200000113.6
80K84.2Confident95.2Very high203 Ų20358.9 Ų58.988%0.88329%0.294SS*.THydrogen-bonded Turntrans-109.9-28.8-175.6-64.8-176.1179.9-179.70114.2S78S78-K80 PolarHBondContact O-N 3.06Å; S78-K80 PolarHBondContact OG-N 2.99Å
81R83.3Confident95.2Very high180 Ų18053 Ų5368%0.67927%0.274SS*.THydrogen-bonded Turntrans-115.914.8-167.8-69.1-175.1168.1177-3.5114S78 I84 T105S78-R81 PolarHBondContact OG-N 3.31Å; R81-I84 HydrophobicContact CB-CD1 4.02Å; R81-I84 HydrophobicContact CB-CG1 4.29Å; R81-T105 WeakPolarHBondContact O-CG2 3.04Å; R81-T105 PolarHBondContact O-OG1 2.94Å; R81-T105 VanDerWaalsContact O-OG1 3.05Å
82G91.1Very high95.2Very high37 Ų3748.8 Ų48.838%0.38125%0.251SS..EExtended strand (participates in β ladder)trans68.3-138.3-174.700000111.3S78S78-G82 WeakPolarHBondContact CA-O 3.43Å; S78-G82 WeakPolarHBondContact CB-O 3.41Å; S78-G82 PolarHBondContact N-O 2.9Å; S78-G82 PolarHBondContact O-N 2.87Å
83S95.7Very high95.3Very high4 Ų448.8 Ų48.83%0.02825%0.251CS..EExtended strand (participates in β ladder)trans-99.1127.8179-67.70000111.6V4 E76 T105 L106V4-S83 VanDerWaalsContact CG2-CB 3.41Å; V4-S83 WeakPolarHBondContact CG2-OG 3.32Å; E76-S83 CarbonylContact O-C 3.52Å; E76-S83 VanDerWaalsContact O-CA 3.32Å; E76-S83 WeakPolarHBondContact O-CA 3.39Å; S83-T105 WeakPolarHBondContact O-CA 3.5Å; S83-L106 PolarHBondContact O-N 3.33Å
84I97.6Very high95.3Very high9 Ų948.8 Ų48.85%0.04625%0.251CS..EExtended strand (participates in β ladder)trans-109.5128-175.7-52.6179.2000108.9I75 E76 R81 Y86 V104I75-I84 CarbonylContact C-O 3.52Å; I75-I84 WeakPolarHBondContact CA-O 3.34Å; E76-I84 PolarHBondContact N-O 3.09Å; E76-I84 PolarHBondContact O-N 2.65Å; R81-I84 HydrophobicContact CB-CD1 4.02Å; R81-I84 HydrophobicContact CB-CG1 4.29Å; I84-Y86 HydrophobicContact CB-CE2 3.95Å; I84-Y86 HydrophobicContact CG2-CD1 4.42Å; I84-Y86 HydrophobicContact CG2-CD2 4.19Å; I84-Y86 HydrophobicContact CG2-CE1 3.89Å; I84-Y86 HydrophobicContact CG2-CE2 3.66Å; I84-Y86 VanDerWaalsContact CG2-CZ 3.5Å; I84-V104 CarbonylContact C-O 3.45Å; I84-V104 WeakPolarHBondContact CA-O 3.36Å
85L98.6Very high95.3Very high0 Ų048.8 Ų48.80%025%0.251CS..EExtended strand (participates in β ladder)trans-95.7130.6170.7174.968.5000109.8A73 T74 I75 T93 V95 V100 G103 V104 L106 V112A73-L85 HydrophobicContact CB-CD1 4.1Å; T74-L85 WeakPolarHBondContact O-CA 3.43Å; I75-L85 HydrophobicContact CD1-CD1 4.14Å; I75-L85 HydrophobicContact CG1-CB 4.39Å; I75-L85 HydrophobicContact CG1-CD1 3.54Å; L85-T93 HydrophobicContact CD1-CG2 4.31Å; L85-T93 HydrophobicContact CD2-CG2 3.8Å; L85-T93 HydrophobicContact CG-CG2 4.3Å; L85-V95 HydrophobicContact CD2-CG2 3.58Å; L85-V100 HydrophobicContact CD2-CG2 4.23Å; L85-G103 WeakPolarHBondContact O-CA 3.49Å; L85-V104 PolarHBondContact N-O 2.93Å; L85-V104 PolarHBondContact O-N 3.27Å; L85-L106 HydrophobicContact CB-CD1 4.22Å; L85-L106 HydrophobicContact CB-CD2 3.79Å; L85-L106 HydrophobicContact CB-CG 3.99Å; L85-L106 HydrophobicContact CD2-CD2 4.02Å; L85-V112 HydrophobicContact CD2-CG1 3.94Å; L85-V112 HydrophobicContact CD2-CG2 4.19Å
86Y98.6Very high95.3Very high66 Ų6652.6 Ų52.626%0.25927%0.271SS..EExtended strand (participates in β ladder)trans-116.1143.4174.6-60.1-84.7000110.9A73 T74 E76 I84 G102 G103A73-Y86 WeakPolarHBondContact CA-O 3.17Å; A73-Y86 VanDerWaalsContact CB-O 3.3Å; A73-Y86 WeakPolarHBondContact CB-O 3.22Å; T74-Y86 PolarHBondContact N-O 2.96Å; T74-Y86 VanDerWaalsContact N-O 3.14Å; T74-Y86 PolarHBondContact O-N 3.29Å; E76-Y86 HydrophobicContact CB-CE2 3.97Å; E76-Y86 WeakPolarHBondContact OE2-CE2 3.27Å; E76-Y86 PolarHBondContact OE2-OH 2.91Å; I84-Y86 HydrophobicContact CB-CE2 3.95Å; I84-Y86 HydrophobicContact CG2-CD1 4.42Å; I84-Y86 HydrophobicContact CG2-CD2 4.19Å; I84-Y86 HydrophobicContact CG2-CE1 3.89Å; I84-Y86 HydrophobicContact CG2-CE2 3.66Å; I84-Y86 VanDerWaalsContact CG2-CZ 3.5Å; Y86-G102 WeakPolarHBondContact CD1-O 3.15Å; Y86-G103 VanDerWaalsContact CD1-CA 3.43Å; Y86-G103 VanDerWaalsContact CE1-CA 3.48Å
87D98.6Very high95.3Very high28 Ų2852.4 Ų52.415%0.1527%0.269CS..EExtended strand (participates in β ladder)trans-97.1133.9169.6-178.440.8000110.5S89 G92 T93 R99 V100D87-S89 WeakPolarHBondContact OD1-CB 3.49Å; D87-S89 PolarHBondContact OD1-N 2.78Å; D87-S89 VanDerWaalsContact OD1-N 3.09Å; D87-S89 PolarHBondContact OD1-OG 2.66Å; D87-G92 WeakPolarHBondContact OD2-CA 3.34Å; D87-T93 VanDerWaalsContact CG-N 3.31Å; D87-T93 PolarHBondContact OD1-N 3.21Å; D87-T93 PolarHBondContact OD1-OG1 2.9Å; D87-R99 IonicContact OD2-CZ 3.7Å; D87-R99 IonicContact OD2-NE 3.27Å; D87-R99 PolarHBondContact OD2-NE 2.82Å; D87-R99 IonicContact OD2-NH2 3.2Å; D87-R99 PolarHBondContact OD2-NH2 2.8Å; D87-V100 HydrophobicContact CB-CB 3.92Å; D87-V100 HydrophobicContact CB-CG1 4.04Å
88H97.9Very high95.5Very high88 Ų8852.1 Ų52.141%0.40728%0.276SS..  trans-127.14.6174.6-53.4-45.3000111.7N71 H72 T74N71-H88 PolarHBondContact OD1-CD2 2.85Å; H72-H88 CarbonylContact O-C 3.51Å; H72-H88 WeakPolarHBondContact O-CA 3.4Å; H72-H88 PolarHBondContact O-N 2.75Å; T74-H88 PolarHBondContact OG1-CD2 3.19Å; T74-H88 VanDerWaalsContact OG1-CD2 3.31Å; T74-H88 PolarHBondContact OG1-NE2 3.4Å
89S98.2Very high95.8Very high9 Ų951.8 Ų51.86%0.06327%0.269CS..  trans-93.3160.4-167.475.80000112.9H72 D87 G92 R99H72-S89 VanDerWaalsContact CE1-CB 3.43Å; H72-S89 WeakPolarHBondContact CE1-CB 3.34Å; H72-S89 WeakPolarHBondContact ND1-CB 3.23Å; H72-S89 PolarHBondContact NE2-OG 3.24Å; H72-S89 PolarHBondContact O-N 3.39Å; D87-S89 WeakPolarHBondContact OD1-CB 3.49Å; D87-S89 PolarHBondContact OD1-N 2.78Å; D87-S89 VanDerWaalsContact OD1-N 3.09Å; D87-S89 PolarHBondContact OD1-OG 2.66Å; S89-G92 VanDerWaalsContact OG-C 3.27Å; S89-G92 VanDerWaalsContact OG-CA 3.25Å; S89-G92 WeakPolarHBondContact OG-CA 3.39Å; S89-G92 PolarHBondContact OG-N 2.79Å; S89-R99 PolarHBondContact O-NH2 2.82Å
90M97.2Very high96.5Very high126 Ų12646.6 Ų46.662%0.62123%0.226SC*.SBendtrans-67.3-44.8171.3-177.566.677.100111.1S69 R99 A120S69-M90 PolarHBondContact OG-N 2.78Å; M90-R99 PolarHBondContact O-NH2 2.79Å; M90-A120 HydrophobicContact CG-CB 4.24Å
91N98.1Very high97.1Very high21 Ų2143 Ų4311%0.11221%0.214CC..SBendtrans-97.88.1-168.5-60.2-62.9000114.5R66 T67 Y94 H116 G119 A120R66-N91 PolarHBondContact O-ND2 2.86Å; T67-N91 VanDerWaalsContact CA-ND2 3.33Å; T67-N91 WeakPolarHBondContact CA-ND2 3.33Å; T67-N91 WeakPolarHBondContact O-CB 3.12Å; T67-N91 PolarHBondContact O-ND2 2.89Å; T67-N91 VanDerWaalsContact O-ND2 3.09Å; N91-Y94 WeakPolarHBondContact O-CE2 3.43Å; N91-Y94 PolarHBondContact O-OH 2.97Å; N91-H116 PolarHBondContact O-N 2.87Å; N91-G119 VanDerWaalsContact O-CA 3.26Å; N91-G119 WeakPolarHBondContact O-CA 3.44Å; N91-A120 PolarHBondContact OD1-N 3.23Å
92G98.3Very high97.6Very high0 Ų037.1 Ų37.10%021%0.209CC..  trans84.6149.4172.800000114.5H72 D87 S89 Y94 G115H72-G92 PolarHBondContact NE2-O 2.95Å; D87-G92 WeakPolarHBondContact OD2-CA 3.34Å; S89-G92 VanDerWaalsContact OG-C 3.27Å; S89-G92 VanDerWaalsContact OG-CA 3.25Å; S89-G92 WeakPolarHBondContact OG-CA 3.39Å; S89-G92 PolarHBondContact OG-N 2.79Å; G92-Y94 VanDerWaalsContact C-CE2 3.48Å; G92-Y94 WeakPolarHBondContact O-CE2 3.49Å; G92-G115 WeakPolarHBondContact O-CA 3.26Å; G92-G115 PolarHBondContact O-N 3.25Å
93T98.8Very high97.8Very high0 Ų037.1 Ų37.10%021%0.209CC..EExtended strand (participates in β ladder)trans-109138.7159-54.10000107.5H72 A73 L85 D87 V100 V112 F114H72-T93 PolarHBondContact CD2-OG1 2.82Å; H72-T93 VanDerWaalsContact CD2-OG1 3.31Å; A73-T93 HydrophobicContact CB-CG2 4.44Å; L85-T93 HydrophobicContact CD1-CG2 4.31Å; L85-T93 HydrophobicContact CD2-CG2 3.8Å; L85-T93 HydrophobicContact CG-CG2 4.3Å; D87-T93 VanDerWaalsContact CG-N 3.31Å; D87-T93 PolarHBondContact OD1-N 3.21Å; D87-T93 PolarHBondContact OD1-OG1 2.9Å; T93-V100 HydrophobicContact CG2-CG2 4.41Å; T93-V100 WeakPolarHBondContact O-CG2 3.45Å; T93-V100 PolarHBondContact O-N 2.94Å; T93-V112 HydrophobicContact CG2-CG1 4.22Å; T93-F114 HydrophobicContact CG2-CD1 3.75Å; T93-F114 HydrophobicContact CG2-CE1 3.75Å
94Y98.8Very high97.9Very high0 Ų039 Ų390%022%0.22CC..EExtended strand (participates in β ladder)trans-122.3134.3-172.8-55.3-99.2000110.2N91 G92 A98 R99 V112 C113 H116 G119 L122 V128 F131N91-Y94 WeakPolarHBondContact O-CE2 3.43Å; N91-Y94 PolarHBondContact O-OH 2.97Å; G92-Y94 VanDerWaalsContact C-CE2 3.48Å; G92-Y94 WeakPolarHBondContact O-CE2 3.49Å; Y94-A98 CarbonylContact C-O 3.53Å; Y94-A98 VanDerWaalsContact CA-O 3.23Å; Y94-A98 WeakPolarHBondContact CA-O 3.28Å; Y94-R99 HydrophobicContact CD1-CB 3.98Å; Y94-R99 HydrophobicContact CE1-CB 3.71Å; Y94-R99 HydrophobicContact CE1-CG 4.2Å; Y94-V112 CarbonylContact O-C 3.3Å; Y94-V112 VanDerWaalsContact O-CA 3.27Å; Y94-V112 WeakPolarHBondContact O-CA 3.49Å; Y94-C113 HydrophobicContact CD2-CB 4.48Å; Y94-C113 PolarHBondContact N-O 2.8Å; Y94-C113 PolarHBondContact O-N 2.84Å; Y94-H116 HydrophobicContact CD2-CB 4.46Å; Y94-H116 HydrophobicContact CE1-CB 4.47Å; Y94-H116 HydrophobicContact CE2-CB 3.48Å; Y94-H116 VanDerWaalsContact CE2-CB 3.48Å; Y94-H116 VanDerWaalsContact CZ-CB 3.5Å; Y94-H116 VanDerWaalsContact OH-CB 3.28Å; Y94-H116 WeakPolarHBondContact OH-CB 2.94Å; Y94-G119 WeakPolarHBondContact OH-CA 3.32Å; Y94-L122 HydrophobicContact CE1-CD1 4.16Å; Y94-V128 HydrophobicContact CD1-CG1 4.43Å; Y94-V128 HydrophobicContact CD1-CG2 3.98Å; Y94-V128 HydrophobicContact CE1-CG1 3.92Å; Y94-V128 HydrophobicContact CE1-CG2 4.21Å; Y94-F131 HydrophobicContact CD2-CZ 4.25Å; Y94-F131 HydrophobicContact CG-CZ 4.44Å
95V98.8Very high97.9Very high12 Ų1241.3 Ų41.37%0.07324%0.235CC..EExtended strand (participates in β ladder)trans-115122.4168.8179.40000107.4L85 Y97 A98 V100 V104 L106 D110 I111 V112L85-V95 HydrophobicContact CD2-CG2 3.58Å; V95-Y97 PolarHBondContact O-N 3.16Å; V95-A98 PolarHBondContact N-O 3.19Å; V95-A98 PolarHBondContact O-N 3.04Å; V95-V100 HydrophobicContact CG2-CG2 3.74Å; V95-V104 HydrophobicContact CB-CG1 4.36Å; V95-V104 HydrophobicContact CG1-CG1 4.24Å; V95-V104 HydrophobicContact CG2-CB 4.46Å; V95-V104 HydrophobicContact CG2-CG1 4.19Å; V95-L106 HydrophobicContact CG2-CD2 4.38Å; V95-D110 HydrophobicContact CG1-CB 4.14Å; V95-I111 CarbonylContact C-O 3.51Å; V95-I111 VanDerWaalsContact CA-O 3.3Å; V95-I111 WeakPolarHBondContact CA-O 3.47Å; V95-V112 HydrophobicContact CG2-CG2 4.4Å
96N98.5Very high97.9Very high81 Ų8141.6 Ų41.643%0.43324%0.236SC..THydrogen-bonded Turntrans49.244.4-177.4-57.9-36.1000112.1A98 D110 I111N96-A98 PolarHBondContact O-N 3.2Å; N96-D110 PolarHBondContact ND2-OD1 3.16Å; N96-I111 PolarHBondContact N-O 3.45Å; N96-I111 PolarHBondContact OD1-N 3.38Å
97Y98.3Very high97.8Very high50 Ų5045 Ų4520%0.19625%0.253CS..THydrogen-bonded Turntrans62.621.4178.7-49.9-85.3000115.2V95 P127 V128 L130 F131 K136V95-Y97 PolarHBondContact O-N 3.16Å; Y97-P127 CarbonylContact O-C 3.54Å; Y97-P127 WeakPolarHBondContact O-CA 2.91Å; Y97-V128 WeakPolarHBondContact O-CG2 3.38Å; Y97-V128 PolarHBondContact O-N 3.13Å; Y97-L130 HydrophobicContact CD1-CD2 3.93Å; Y97-L130 HydrophobicContact CD2-CD2 3.49Å; Y97-L130 VanDerWaalsContact CD2-CD2 3.49Å; Y97-L130 HydrophobicContact CE1-CD2 3.64Å; Y97-L130 HydrophobicContact CE2-CD2 3.16Å; Y97-L130 HydrophobicContact CG-CD2 3.86Å; Y97-F131 AromaticContact CD1-CD1 3.88Å; Y97-F131 HydrophobicContact CD1-CD1 3.88Å; Y97-F131 AromaticContact CD1-CE1 3.86Å; Y97-F131 HydrophobicContact CD1-CE1 3.86Å; Y97-F131 HydrophobicContact CE1-CD1 4.22Å; Y97-F131 HydrophobicContact CE1-CE1 4.32Å; Y97-K136 PolarHBondContact OH-NZ 2.92Å; Y97-K136 VanDerWaalsContact OH-NZ 3.17Å
98A98.2Very high97.8Very high36 Ų3649.7 Ų49.730%0.29827%0.273SS..EExtended strand (participates in β ladder)trans-112.7134.5165.100000109.9Y94 V95 N96 V100Y94-A98 CarbonylContact C-O 3.53Å; Y94-A98 VanDerWaalsContact CA-O 3.23Å; Y94-A98 WeakPolarHBondContact CA-O 3.28Å; V95-A98 PolarHBondContact N-O 3.19Å; V95-A98 PolarHBondContact O-N 3.04Å; N96-A98 PolarHBondContact O-N 3.2Å; A98-V100 PolarHBondContact O-N 3.09Å
99R98.5Very high97.8Very high25 Ų2547 Ų479%0.09427%0.27CS..EExtended strand (participates in β ladder)trans-63129.6175.5-172.9174.2178.7164.88.7108.8D87 S89 M90 Y94 M101 G119 L122 G125 E126D87-R99 IonicContact OD2-CZ 3.7Å; D87-R99 IonicContact OD2-NE 3.27Å; D87-R99 PolarHBondContact OD2-NE 2.82Å; D87-R99 IonicContact OD2-NH2 3.2Å; D87-R99 PolarHBondContact OD2-NH2 2.8Å; S89-R99 PolarHBondContact O-NH2 2.82Å; M90-R99 PolarHBondContact O-NH2 2.79Å; Y94-R99 HydrophobicContact CD1-CB 3.98Å; Y94-R99 HydrophobicContact CE1-CB 3.71Å; Y94-R99 HydrophobicContact CE1-CG 4.2Å; R99-M101 PolarHBondContact O-N 3.34Å; R99-G119 PolarHBondContact NH1-O 2.79Å; R99-L122 PolarHBondContact NH1-O 3.09Å; R99-G125 VanDerWaalsContact O-CA 3.26Å; R99-G125 WeakPolarHBondContact O-CA 3.11Å; R99-G125 PolarHBondContact O-N 3.27Å; R99-E126 PolarHBondContact N-O 3.03Å
100V98.7Very high97.8Very high4 Ų447.6 Ų47.62%0.02427%0.272CS..  trans-57.1127.2179167.60000109.8L85 D87 T93 V95 A98 G102 V104L85-V100 HydrophobicContact CD2-CG2 4.23Å; D87-V100 HydrophobicContact CB-CB 3.92Å; D87-V100 HydrophobicContact CB-CG1 4.04Å; T93-V100 HydrophobicContact CG2-CG2 4.41Å; T93-V100 WeakPolarHBondContact O-CG2 3.45Å; T93-V100 PolarHBondContact O-N 2.94Å; V95-V100 HydrophobicContact CG2-CG2 3.74Å; A98-V100 PolarHBondContact O-N 3.09Å; V100-G102 WeakPolarHBondContact CG1-O 3.44Å; V100-V104 HydrophobicContact CB-CG2 4.5Å; V100-V104 HydrophobicContact CG1-CG2 4.13Å; V100-V104 HydrophobicContact CG2-CG2 4.22Å
101M97.3Very high97.9Very high128 Ų12842.7 Ų42.763%0.63125%0.248SC*.  trans-111.7115.4173.4-176.7170.260.100109.1R99 G103 P124R99-M101 PolarHBondContact O-N 3.34Å; M101-G103 PolarHBondContact O-N 3.15Å; M101-P124 HydrophobicContact CB-CB 3.95Å; M101-P124 HydrophobicContact CG-CB 3.93Å
102G93.5Very high97.9Very high55 Ų5541.7 Ų41.757%0.56724%0.243SC*.SBendtrans63.2-119.9-171.200000110.7Y86 V100Y86-G102 WeakPolarHBondContact CD1-O 3.15Å; V100-G102 WeakPolarHBondContact CG1-O 3.44Å
103G96.4Very high97.9Very high37 Ų3741.8 Ų41.838%0.38124%0.243SC..EExtended strand (participates in β ladder)trans-120.9133.4177.600000112.4L85 Y86 M101L85-G103 WeakPolarHBondContact O-CA 3.49Å; Y86-G103 VanDerWaalsContact CD1-CA 3.43Å; Y86-G103 VanDerWaalsContact CE1-CA 3.48Å; M101-G103 PolarHBondContact O-N 3.15Å
104V97.8Very high97.9Very high44 Ų4441.8 Ų41.827%0.26724%0.243SC..EExtended strand (participates in β ladder)trans-108.4124.1177.7173.10000109.9I84 L85 V95 V100 L106I84-V104 CarbonylContact C-O 3.45Å; I84-V104 WeakPolarHBondContact CA-O 3.36Å; L85-V104 PolarHBondContact N-O 2.93Å; L85-V104 PolarHBondContact O-N 3.27Å; V95-V104 HydrophobicContact CB-CG1 4.36Å; V95-V104 HydrophobicContact CG1-CG1 4.24Å; V95-V104 HydrophobicContact CG2-CB 4.46Å; V95-V104 HydrophobicContact CG2-CG1 4.19Å; V100-V104 HydrophobicContact CB-CG2 4.5Å; V100-V104 HydrophobicContact CG1-CG2 4.13Å; V100-V104 HydrophobicContact CG2-CG2 4.22Å; V104-L106 PolarHBondContact O-N 3.31Å
105T97.3Very high97.8Very high58 Ų5842 Ų4236%0.35625%0.246SC..EExtended strand (participates in β ladder)trans-67117.6169.3-69.30000109.5R81 S83R81-T105 WeakPolarHBondContact O-CG2 3.04Å; R81-T105 PolarHBondContact O-OG1 2.94Å; R81-T105 VanDerWaalsContact O-OG1 3.05Å; S83-T105 WeakPolarHBondContact O-CA 3.5Å
106L98Very high97.7Very high5 Ų543.1 Ų43.13%0.02625%0.25CS..  trans-70.8138178.1-65178.9000111.2V4 I75 S83 L85 V95 V104 V112 V139V4-L106 HydrophobicContact CG1-CD1 4Å; I75-L106 HydrophobicContact CD1-CD1 3.94Å; I75-L106 HydrophobicContact CG1-CD1 4.41Å; I75-L106 HydrophobicContact CG2-CD1 4.05Å; S83-L106 PolarHBondContact O-N 3.33Å; L85-L106 HydrophobicContact CB-CD1 4.22Å; L85-L106 HydrophobicContact CB-CD2 3.79Å; L85-L106 HydrophobicContact CB-CG 3.99Å; L85-L106 HydrophobicContact CD2-CD2 4.02Å; V95-L106 HydrophobicContact CG2-CD2 4.38Å; V104-L106 PolarHBondContact O-N 3.31Å; L106-V112 HydrophobicContact CD2-CG2 4.22Å; L106-V139 HydrophobicContact CB-CG1 4.28Å; L106-V139 HydrophobicContact CD2-CG2 4.13Å
107K97.1Very high97.4Very high139 Ų13944.8 Ų44.860%0.60426%0.258SS*.  trans-117.4154.1174.5-61178.1-176.9176.70110.4G109 D110 V139K107-G109 PolarHBondContact O-N 3Å; K107-D110 WeakPolarHBondContact CB-OD2 3.33Å; K107-D110 PolarHBondContact N-OD2 2.91Å; K107-D110 WeakPolarHBondContact O-CB 3.45Å; K107-D110 PolarHBondContact O-N 2.79Å; K107-V139 VanDerWaalsContact O-CB 3.31Å; K107-V139 WeakPolarHBondContact O-CB 3.42Å; K107-V139 WeakPolarHBondContact O-CG1 3.47Å
108H97.1Very high97.2Very high125 Ų12546.1 Ų46.158%0.57927%0.269SS*.THydrogen-bonded Turntrans-59.2130.3173.3-172.7101000109.6L141H108-L141 HydrophobicContact CB-CB 4.31Å; H108-L141 HydrophobicContact CB-CD1 4.42Å; H108-L141 HydrophobicContact CB-CG 4.24Å; H108-L141 PolarHBondContact ND1-N 3.34Å; H108-L141 PolarHBondContact ND1-O 2.92Å
109G98.2Very high97.2Very high33 Ų3344.4 Ų44.434%0.3426%0.255SS..THydrogen-bonded Turntrans93-12.4-179.300000115.5K107 V139K107-G109 PolarHBondContact O-N 3Å; G109-V139 PolarHBondContact N-O 3.44Å
110D98.7Very high97Very high20 Ų2046 Ų4611%0.10727%0.273CS..  trans-57.1144.7177.6-79-20000111.7V95 N96 K107 R138 V139V95-D110 HydrophobicContact CG1-CB 4.14Å; N96-D110 PolarHBondContact ND2-OD1 3.16Å; K107-D110 WeakPolarHBondContact CB-OD2 3.33Å; K107-D110 PolarHBondContact N-OD2 2.91Å; K107-D110 WeakPolarHBondContact O-CB 3.45Å; K107-D110 PolarHBondContact O-N 2.79Å; D110-R138 CarbonylContact O-C 3.58Å; D110-R138 WeakPolarHBondContact O-CA 3.44Å; D110-V139 HydrophobicContact CB-CB 4.11Å; D110-V139 HydrophobicContact CB-CG2 3.77Å; D110-V139 WeakPolarHBondContact O-CG2 3.24Å; D110-V139 PolarHBondContact O-N 3.33Å
111I98.7Very high97Very high24 Ų2451.6 Ų51.612%0.12330%0.303CS..EExtended strand (participates in β ladder)trans-98.6123.8174.2-55.2-52000109.4I9 V95 N96 K136 Y137 R138I9-I111 HydrophobicContact CD1-CD1 3.71Å; I9-I111 HydrophobicContact CD1-CG2 4.43Å; V95-I111 CarbonylContact C-O 3.51Å; V95-I111 VanDerWaalsContact CA-O 3.3Å; V95-I111 WeakPolarHBondContact CA-O 3.47Å; N96-I111 PolarHBondContact N-O 3.45Å; N96-I111 PolarHBondContact OD1-N 3.38Å; I111-K136 HydrophobicContact CG2-CD 4.07Å; I111-K136 HydrophobicContact CG2-CG 3.79Å; I111-Y137 CarbonylContact C-O 3.43Å; I111-Y137 WeakPolarHBondContact CA-O 3.34Å; I111-R138 HydrophobicContact CD1-CB 4.15Å; I111-R138 HydrophobicContact CD1-CG 4.19Å
112V98.8Very high96.9Very high0 Ų046.3 Ų46.30%028%0.277CS..EExtended strand (participates in β ladder)trans-111.2127.9177-179.40000109.7L6 L85 T93 Y94 V95 L106 F114 K136 Y137 V139L6-V112 HydrophobicContact CD1-CG1 4.37Å; L6-V112 HydrophobicContact CD2-CG2 4.15Å; L85-V112 HydrophobicContact CD2-CG1 3.94Å; L85-V112 HydrophobicContact CD2-CG2 4.19Å; T93-V112 HydrophobicContact CG2-CG1 4.22Å; Y94-V112 CarbonylContact O-C 3.3Å; Y94-V112 VanDerWaalsContact O-CA 3.27Å; Y94-V112 WeakPolarHBondContact O-CA 3.49Å; V95-V112 HydrophobicContact CG2-CG2 4.4Å; L106-V112 HydrophobicContact CD2-CG2 4.22Å; V112-F114 HydrophobicContact CG1-CE1 4.03Å; V112-F114 HydrophobicContact CG1-CE2 3.95Å; V112-F114 HydrophobicContact CG1-CZ 3.66Å; V112-K136 CarbonylContact O-C 3.57Å; V112-K136 WeakPolarHBondContact O-CA 3.45Å; V112-Y137 PolarHBondContact N-O 2.94Å; V112-Y137 PolarHBondContact O-N 3.33Å; V112-V139 HydrophobicContact CG2-CG2 3.79Å
113C98.5Very high97.1Very high1 Ų151 Ų511%0.00728%0.282CS..EExtended strand (participates in β ladder)trans-119.7137.5170.8-58.20000110.2Y94 F131 L135Y94-C113 HydrophobicContact CD2-CB 4.48Å; Y94-C113 PolarHBondContact N-O 2.8Å; Y94-C113 PolarHBondContact O-N 2.84Å; C113-F131 HydrophobicContact CB-CE1 4.49Å; C113-F131 HydrophobicContact CB-CE2 4.01Å; C113-F131 HydrophobicContact CB-CZ 3.51Å; C113-L135 WeakPolarHBondContact CA-O 3.35Å
114F98.5Very high97.2Very high1 Ų152.8 Ų52.80%0.00429%0.287CS..EExtended strand (participates in β ladder)trans-105.4121174.1-59.7-74.2000110.8L6 I35 I46 I59 I68 H72 A73 T93 V112 L135 Y137L6-F114 HydrophobicContact CD1-CE2 3.97Å; L6-F114 HydrophobicContact CD1-CZ 3.74Å; I35-F114 HydrophobicContact CD1-CE2 4.24Å; I46-F114 HydrophobicContact CD1-CE1 4.17Å; I46-F114 HydrophobicContact CD1-CZ 3.79Å; I46-F114 HydrophobicContact CG2-CE1 4.25Å; I46-F114 HydrophobicContact CG2-CZ 4.27Å; I59-F114 HydrophobicContact CD1-CB 3.76Å; I59-F114 HydrophobicContact CD1-CD1 4.36Å; I59-F114 HydrophobicContact CD1-CD2 3.93Å; I59-F114 HydrophobicContact CD1-CG 3.76Å; I68-F114 HydrophobicContact CD1-CB 4.13Å; H72-F114 AromaticContact CD2-CD1 3.8Å; A73-F114 HydrophobicContact CB-CD1 4.23Å; A73-F114 HydrophobicContact CB-CE1 3.8Å; T93-F114 HydrophobicContact CG2-CD1 3.75Å; T93-F114 HydrophobicContact CG2-CE1 3.75Å; V112-F114 HydrophobicContact CG1-CE1 4.03Å; V112-F114 HydrophobicContact CG1-CE2 3.95Å; V112-F114 HydrophobicContact CG1-CZ 3.66Å; F114-L135 HydrophobicContact CB-CB 4.24Å; F114-L135 HydrophobicContact CB-CD1 4.47Å; F114-L135 PolarHBondContact N-O 3.33Å; F114-L135 VanDerWaalsContact N-O 3.15Å; F114-Y137 AromaticContact CD2-CD2 3.96Å; F114-Y137 HydrophobicContact CD2-CD2 3.96Å; F114-Y137 AromaticContact CD2-CE2 3.86Å; F114-Y137 HydrophobicContact CD2-CE2 3.86Å; F114-Y137 AromaticContact CE2-CD2 3.8Å; F114-Y137 HydrophobicContact CE2-CD2 3.8Å; F114-Y137 AromaticContact CE2-CE2 3.94Å; F114-Y137 HydrophobicContact CE2-CE2 3.94Å
115G97.6Very high97.1Very high5 Ų552.4 Ų52.45%0.05229%0.291CS..  trans76147.4-176.900000113.9H72 G92H72-G115 PolarHBondContact NE2-N 3.22Å; G92-G115 WeakPolarHBondContact O-CA 3.26Å; G92-G115 PolarHBondContact O-N 3.25Å
116H96.1Very high97.1Very high35 Ų3553.1 Ų53.116%0.16229%0.291CS..  trans-142143.9171.1-176.5-95.5000108.8N91 Y94 N118 G119 F131N91-H116 PolarHBondContact O-N 2.87Å; Y94-H116 HydrophobicContact CD2-CB 4.46Å; Y94-H116 HydrophobicContact CE1-CB 4.47Å; Y94-H116 HydrophobicContact CE2-CB 3.48Å; Y94-H116 VanDerWaalsContact CE2-CB 3.48Å; Y94-H116 VanDerWaalsContact CZ-CB 3.5Å; Y94-H116 VanDerWaalsContact OH-CB 3.28Å; Y94-H116 WeakPolarHBondContact OH-CB 2.94Å; H116-N118 VanDerWaalsContact C-N 3.26Å; H116-N118 PolarHBondContact ND1-N 2.93Å; H116-N118 PolarHBondContact O-N 3.26Å; H116-G119 WeakPolarHBondContact O-CA 3.48Å; H116-G119 PolarHBondContact O-N 3.04Å; H116-F131 AromaticContact CD2-CD1 3.66Å; H116-F131 AromaticContact CD2-CD2 3.82Å; H116-F131 AromaticContact CD2-CE1 3.76Å; H116-F131 AromaticContact CD2-CE2 3.89Å; H116-F131 AromaticContact CD2-CG 3.69Å; H116-F131 AromaticContact CD2-CZ 3.85Å
117L92.5Very high97.1Very high116 Ų11657.6 Ų57.661%0.60732%0.32SS*.THydrogen-bonded Turntrans-60.8-35.2-176.8-75.3176.4000113.1I63 T67I63-L117 HydrophobicContact CG2-CD1 4.01Å; I63-L117 HydrophobicContact CG2-CD2 3.79Å; I63-L117 HydrophobicContact CG2-CG 4.13Å; T67-L117 HydrophobicContact CG2-CD2 4.12Å
118N94.6Very high97.1Very high78 Ų7852.1 Ų52.142%0.41730%0.298SS..THydrogen-bonded Turntrans-95.513.4174.4-162.737000113.1H116 A120 N121H116-N118 VanDerWaalsContact C-N 3.26Å; H116-N118 PolarHBondContact ND1-N 2.93Å; H116-N118 PolarHBondContact O-N 3.26Å; N118-A120 VanDerWaalsContact C-N 3.28Å; N118-A120 PolarHBondContact O-N 2.97Å; N118-N121 PolarHBondContact O-N 2.99Å; N118-N121 PolarHBondContact OD1-ND2 3.28Å
119G96.5Very high97.1Very high0 Ų050.3 Ų50.30%030%0.304CS..G310 helixtrans-57.1-35.9-16900000115N91 Y94 R99 H116 N121 L122N91-G119 VanDerWaalsContact O-CA 3.26Å; N91-G119 WeakPolarHBondContact O-CA 3.44Å; Y94-G119 WeakPolarHBondContact OH-CA 3.32Å; R99-G119 PolarHBondContact NH1-O 2.79Å; H116-G119 WeakPolarHBondContact O-CA 3.48Å; H116-G119 PolarHBondContact O-N 3.04Å; G119-N121 PolarHBondContact O-N 3.42Å; G119-N121 VanDerWaalsContact O-N 3.16Å; G119-L122 PolarHBondContact O-N 3.17Å
120A95.9Very high96.9Very high57 Ų5755.4 Ų55.447%0.47132%0.323SS..G310 helixtrans-61.6-21.6178.100000113.9M90 N91 N118M90-A120 HydrophobicContact CG-CB 4.24Å; N91-A120 PolarHBondContact OD1-N 3.23Å; N118-A120 VanDerWaalsContact C-N 3.28Å; N118-A120 PolarHBondContact O-N 2.97Å
121N97.1Very high96.7Very high122 Ų12255.9 Ų55.965%0.65233%0.325SS*.G310 helixtrans-100.7-5-178.5-62.1-50.1000113.6N118 G119N118-N121 PolarHBondContact O-N 2.99Å; N118-N121 PolarHBondContact OD1-ND2 3.28Å; G119-N121 PolarHBondContact O-N 3.42Å; G119-N121 VanDerWaalsContact O-N 3.16Å
122L96.1Very high96.5Very high17 Ų1759.4 Ų59.49%0.08934%0.337CS..PPolyproline II helixtrans-97.4132.4-176.2-66.1167000110.5Y94 R99 G119 E126 V128Y94-L122 HydrophobicContact CE1-CD1 4.16Å; R99-L122 PolarHBondContact NH1-O 3.09Å; G119-L122 PolarHBondContact O-N 3.17Å; L122-E126 HydrophobicContact CD2-CG 4.44Å; L122-E126 WeakPolarHBondContact CD2-OE1 3.46Å; L122-V128 HydrophobicContact CD1-CG1 3.31Å; L122-V128 HydrophobicContact CD2-CG1 3.9Å; L122-V128 HydrophobicContact CG-CG1 4.21Å
123K97.1Very high96.3Very high154 Ų15459.6 Ų59.667%0.6734%0.338SS*.PPolyproline II helixtrans-81.1154-178.8-64.5177-176.4175.50111.7G125 E126K123-G125 PolarHBondContact O-N 2.75Å; K123-E126 HydrophobicContact CB-CB 4.48Å; K123-E126 PolarHBondContact N-OE2 3.09Å; K123-E126 WeakPolarHBondContact O-CB 3.35Å; K123-E126 PolarHBondContact O-N 2.65Å
124P98Very high96Very high75 Ų7559.6 Ų59.649%0.48734%0.338SS..THydrogen-bonded Turntrans-52.7131.8168.4-25.535000111.1M101 E126M101-P124 HydrophobicContact CB-CB 3.95Å; M101-P124 HydrophobicContact CG-CB 3.93Å; P124-E126 VanDerWaalsContact C-N 3.29Å
125G97.5Very high96Very high35 Ų3559.5 Ų59.536%0.36134%0.338SS..THydrogen-bonded Turntrans87.4-9.9-177.800000114.3R99 K123R99-G125 VanDerWaalsContact O-CA 3.26Å; R99-G125 WeakPolarHBondContact O-CA 3.11Å; R99-G125 PolarHBondContact O-N 3.27Å; K123-G125 PolarHBondContact O-N 2.75Å
126E97.4Very high96Very high74 Ų7459.4 Ų59.435%0.34634%0.336SS..  trans-72128.5-179.5-164171.8147.800110.8R99 L122 K123 P124R99-E126 PolarHBondContact N-O 3.03Å; L122-E126 HydrophobicContact CD2-CG 4.44Å; L122-E126 WeakPolarHBondContact CD2-OE1 3.46Å; K123-E126 HydrophobicContact CB-CB 4.48Å; K123-E126 PolarHBondContact N-OE2 3.09Å; K123-E126 WeakPolarHBondContact O-CB 3.35Å; K123-E126 PolarHBondContact O-N 2.65Å; P124-E126 VanDerWaalsContact C-N 3.29Å
127P97.8Very high96.1Very high99 Ų9957.7 Ų57.764%0.64333%0.328SS*.BIsolated β-bridgetrans-73.2149.1171.431.6-33.9000110.6Y97Y97-P127 CarbonylContact O-C 3.54Å; Y97-P127 WeakPolarHBondContact O-CA 2.91Å
128V96.9Very high96.4Very high24 Ų2458.3 Ų58.315%0.14532%0.322CS..  trans-120.3155.2171.8-62.30000110.3Y94 Y97 L122 F131Y94-V128 HydrophobicContact CD1-CG1 4.43Å; Y94-V128 HydrophobicContact CD1-CG2 3.98Å; Y94-V128 HydrophobicContact CE1-CG1 3.92Å; Y94-V128 HydrophobicContact CE1-CG2 4.21Å; Y97-V128 WeakPolarHBondContact O-CG2 3.38Å; Y97-V128 PolarHBondContact O-N 3.13Å; L122-V128 HydrophobicContact CD1-CG1 3.31Å; L122-V128 HydrophobicContact CD2-CG1 3.9Å; L122-V128 HydrophobicContact CG-CG1 4.21Å; V128-F131 HydrophobicContact CG2-CD1 3.87Å; V128-F131 HydrophobicContact CG2-CE1 3.7Å
129A96Very high96.6Very high86 Ų8654.6 Ų54.671%0.71130%0.302SS*.  trans-59.4154.8167.700000110.5F131A129-F131 PolarHBondContact O-N 3.43Å
130L95Very high96.7Very high140 Ų14057.2 Ų57.273%0.73332%0.315SS*.  trans-53130.5171.3-65.5172.2000109.6Y97Y97-L130 HydrophobicContact CD1-CD2 3.93Å; Y97-L130 HydrophobicContact CD2-CD2 3.49Å; Y97-L130 VanDerWaalsContact CD2-CD2 3.49Å; Y97-L130 HydrophobicContact CE1-CD2 3.64Å; Y97-L130 HydrophobicContact CE2-CD2 3.16Å; Y97-L130 HydrophobicContact CG-CD2 3.86Å
131F93.9Very high96.6Very high31 Ų3157.3 Ų57.314%0.13631%0.307CS..  trans-135.5148.6179.167.1-84.9000110.3Y94 Y97 C113 H116 V128 A129 K136Y94-F131 HydrophobicContact CD2-CZ 4.25Å; Y94-F131 HydrophobicContact CG-CZ 4.44Å; Y97-F131 AromaticContact CD1-CD1 3.88Å; Y97-F131 HydrophobicContact CD1-CD1 3.88Å; Y97-F131 AromaticContact CD1-CE1 3.86Å; Y97-F131 HydrophobicContact CD1-CE1 3.86Å; Y97-F131 HydrophobicContact CE1-CD1 4.22Å; Y97-F131 HydrophobicContact CE1-CE1 4.32Å; C113-F131 HydrophobicContact CB-CE1 4.49Å; C113-F131 HydrophobicContact CB-CE2 4.01Å; C113-F131 HydrophobicContact CB-CZ 3.51Å; H116-F131 AromaticContact CD2-CD1 3.66Å; H116-F131 AromaticContact CD2-CD2 3.82Å; H116-F131 AromaticContact CD2-CE1 3.76Å; H116-F131 AromaticContact CD2-CE2 3.89Å; H116-F131 AromaticContact CD2-CG 3.69Å; H116-F131 AromaticContact CD2-CZ 3.85Å; V128-F131 HydrophobicContact CG2-CD1 3.87Å; V128-F131 HydrophobicContact CG2-CE1 3.7Å; A129-F131 PolarHBondContact O-N 3.43Å; F131-K136 PolarHBondContact O-NZ 3.33Å
132Y93.8Very high96.3Very high97 Ų9754.5 Ų54.538%0.3830%0.297SS..  trans-79.9142.3174.4-61.8-66.9000110.5D11 Q14 N15D11-Y132 HydrophobicContact CB-CD1 4.16Å; D11-Y132 WeakPolarHBondContact O-CD1 3.18Å; D11-Y132 WeakPolarHBondContact OD1-CA 3.45Å; Q14-Y132 HydrophobicContact CB-CD1 3.97Å; Q14-Y132 HydrophobicContact CB-CE1 3.52Å; N15-Y132 HydrophobicContact CB-CD2 3.49Å; N15-Y132 VanDerWaalsContact CB-CD2 3.49Å; N15-Y132 HydrophobicContact CB-CE2 4.2Å; N15-Y132 HydrophobicContact CB-CG 3.84Å
133S94.7Very high95.8Very high4 Ų460 Ų603%0.02833%0.327CS..  trans-151.7142.3-178.9176.30000111.8G10 D11 L135G10-S133 WeakPolarHBondContact CA-O 3.37Å; D11-S133 PolarHBondContact N-O 3.12Å; D11-S133 VanDerWaalsContact N-O 3.13Å; D11-S133 PolarHBondContact OD1-N 2.78Å; S133-L135 VanDerWaalsContact C-N 3.29Å; S133-L135 PolarHBondContact OG-N 3.27Å; S133-L135 VanDerWaalsContact OG-N 3.09Å
134D93.8Very high94.2Very high1 Ų154.5 Ų54.51%0.00531%0.307CS..THydrogen-bonded Turntrans-79.2-15.217264.4-45.8000112.9W8 L12 R31 S61 C62W8-D134 PolarHBondContact NE1-O 2.5Å; L12-D134 HydrophobicContact CB-CB 4.18Å; L12-D134 HydrophobicContact CD2-CB 3.82Å; R31-D134 WeakPolarHBondContact CD-OD2 3.41Å; S61-D134 WeakPolarHBondContact CA-OD2 3.45Å; S61-D134 PolarHBondContact OG-OD1 3.04Å; S61-D134 PolarHBondContact OG-OD2 3.36Å; C62-D134 PolarHBondContact N-OD2 3.46Å; C62-D134 VanDerWaalsContact SG-CG 3.54Å; C62-D134 PolarHBondContact SG-OD2 2.79Å; C62-D134 VanDerWaalsContact SG-OD2 3.33Å
135L97.2Very high92.3Very high0 Ų056.8 Ų56.80%032%0.322CS..THydrogen-bonded Turntrans-114.346.9178.3-64.1176.4000111.2R31 I59 I68 C113 F114 S133 Y137R31-L135 HydrophobicContact CB-CD2 4.39Å; R31-L135 HydrophobicContact CG-CD2 3.96Å; I59-L135 HydrophobicContact CB-CD2 4.32Å; I59-L135 HydrophobicContact CD1-CD1 4.22Å; I68-L135 HydrophobicContact CD1-CD1 3.54Å; I68-L135 HydrophobicContact CG1-CD1 3.75Å; C113-L135 WeakPolarHBondContact CA-O 3.35Å; F114-L135 HydrophobicContact CB-CB 4.24Å; F114-L135 HydrophobicContact CB-CD1 4.47Å; F114-L135 PolarHBondContact N-O 3.33Å; F114-L135 VanDerWaalsContact N-O 3.15Å; S133-L135 VanDerWaalsContact C-N 3.29Å; S133-L135 PolarHBondContact OG-N 3.27Å; S133-L135 VanDerWaalsContact OG-N 3.09Å; L135-Y137 VanDerWaalsContact C-CE2 3.47Å; L135-Y137 HydrophobicContact CB-CE2 4.25Å; L135-Y137 HydrophobicContact CD2-CE2 4.47Å; L135-Y137 WeakPolarHBondContact O-CD2 3.31Å
136K98Very high90.2Very high2 Ų260.1 Ų60.11%0.00934%0.335CS..EExtended strand (participates in β ladder)trans-104.5134175.4-173.8-179.8-62.7-1680111.4I9 G10 D11 Y97 I111 V112 F131I9-K136 HydrophobicContact CD1-CD 3.98Å; I9-K136 HydrophobicContact CD1-CG 3.92Å; I9-K136 HydrophobicContact CG1-CB 4.37Å; I9-K136 HydrophobicContact CG1-CD 4.16Å; I9-K136 HydrophobicContact CG1-CG 3.78Å; I9-K136 PolarHBondContact N-O 2.75Å; G10-K136 PolarHBondContact N-O 2.83Å; D11-K136 WeakPolarHBondContact OD1-CE 3.36Å; D11-K136 IonicContact OD1-NZ 2.66Å; D11-K136 PolarHBondContact OD1-NZ 3.45Å; D11-K136 WeakPolarHBondContact OD2-CE 3.13Å; D11-K136 IonicContact OD2-NZ 3.08Å; D11-K136 PolarHBondContact OD2-NZ 2.64Å; Y97-K136 PolarHBondContact OH-NZ 2.92Å; Y97-K136 VanDerWaalsContact OH-NZ 3.17Å; I111-K136 HydrophobicContact CG2-CD 4.07Å; I111-K136 HydrophobicContact CG2-CG 3.79Å; V112-K136 CarbonylContact O-C 3.57Å; V112-K136 WeakPolarHBondContact O-CA 3.45Å; F131-K136 PolarHBondContact O-NZ 3.33Å
137Y98.8Very high87.9Confident0 Ų067 Ų670%036%0.364CS..EExtended strand (participates in β ladder)trans-137.3149.7-173-61.3-98.5000112.1L6 R7 W8 P32 I35 I111 V112 F114 L135L6-Y137 HydrophobicContact CB-CD1 3.89Å; L6-Y137 HydrophobicContact CB-CG 4Å; R7-Y137 CarbonylContact O-C 3.58Å; R7-Y137 WeakPolarHBondContact O-CA 3.38Å; W8-Y137 HydrophobicContact CB-CD1 4.04Å; W8-Y137 HydrophobicContact CB-CE1 3.77Å; W8-Y137 HydrophobicContact CG-CE1 4.39Å; P32-Y137 VanDerWaalsContact O-CE1 3.24Å; P32-Y137 WeakPolarHBondContact O-CE1 3.19Å; P32-Y137 PolarHBondContact O-OH 2.94Å; I35-Y137 HydrophobicContact CD1-CE1 4.13Å; I35-Y137 HydrophobicContact CD1-CE2 4.47Å; I35-Y137 HydrophobicContact CG1-CE1 4.4Å; I111-Y137 CarbonylContact C-O 3.43Å; I111-Y137 WeakPolarHBondContact CA-O 3.34Å; V112-Y137 PolarHBondContact N-O 2.94Å; V112-Y137 PolarHBondContact O-N 3.33Å; F114-Y137 AromaticContact CD2-CD2 3.96Å; F114-Y137 HydrophobicContact CD2-CD2 3.96Å; F114-Y137 AromaticContact CD2-CE2 3.86Å; F114-Y137 HydrophobicContact CD2-CE2 3.86Å; F114-Y137 AromaticContact CE2-CD2 3.8Å; F114-Y137 HydrophobicContact CE2-CD2 3.8Å; F114-Y137 AromaticContact CE2-CE2 3.94Å; F114-Y137 HydrophobicContact CE2-CE2 3.94Å; L135-Y137 VanDerWaalsContact C-CE2 3.47Å; L135-Y137 HydrophobicContact CB-CE2 4.25Å; L135-Y137 HydrophobicContact CD2-CE2 4.47Å; L135-Y137 WeakPolarHBondContact O-CD2 3.31Å
138R98.7Very high85.5Confident128 Ų12869.6 Ų69.648%0.48337%0.368SS..EExtended strand (participates in β ladder)trans-102.5134.5167.5-175.3177.1-65.7-165.20.3110.2L6 R7 I9 D110 I111L6-R138 WeakPolarHBondContact CA-O 3.17Å; R7-R138 PolarHBondContact N-O 3.25Å; R7-R138 PolarHBondContact O-N 2.96Å; I9-R138 HydrophobicContact CD1-CB 4.42Å; I9-R138 HydrophobicContact CG2-CB 3.87Å; D110-R138 CarbonylContact O-C 3.58Å; D110-R138 WeakPolarHBondContact O-CA 3.44Å; I111-R138 HydrophobicContact CD1-CB 4.15Å; I111-R138 HydrophobicContact CD1-CG 4.19Å
139V98.7Very high82.9Confident0 Ų075 Ų750%040%0.396CS..EExtended strand (participates in β ladder)trans-76.8130.2175.3178.80000110.3V4 T5 L6 L106 K107 G109 D110 V112 L141V4-V139 HydrophobicContact CG1-CG1 4.3Å; T5-V139 CarbonylContact O-C 3.56Å; L6-V139 HydrophobicContact CD2-CB 4.4Å; L6-V139 HydrophobicContact CD2-CG2 3.58Å; L106-V139 HydrophobicContact CB-CG1 4.28Å; L106-V139 HydrophobicContact CD2-CG2 4.13Å; K107-V139 VanDerWaalsContact O-CB 3.31Å; K107-V139 WeakPolarHBondContact O-CB 3.42Å; K107-V139 WeakPolarHBondContact O-CG1 3.47Å; G109-V139 PolarHBondContact N-O 3.44Å; D110-V139 HydrophobicContact CB-CB 4.11Å; D110-V139 HydrophobicContact CB-CG2 3.77Å; D110-V139 WeakPolarHBondContact O-CG2 3.24Å; D110-V139 PolarHBondContact O-N 3.33Å; V112-V139 HydrophobicContact CG2-CG2 3.79Å; V139-L141 HydrophobicContact CG1-CD2 3.85Å; V139-L141 HydrophobicContact CG1-CG 4.12Å
140E97.9Very high80.5Confident55 Ų5577.1 Ų77.126%0.25740%0.4SS..EExtended strand (participates in β ladder)trans-121.1119.5165.8-70.6-179.7-164.300109.9T5 R7T5-E140 PolarHBondContact N-O 3.28Å; T5-E140 PolarHBondContact O-N 3.38Å; R7-E140 WeakPolarHBondContact CD-OE1 3.32Å; R7-E140 HydrophobicContact CG-CG 4.39Å; R7-E140 IonicContact CZ-OE1 3.66Å; R7-E140 IonicContact CZ-OE2 3.98Å; R7-E140 IonicContact NE-OE1 2.64Å; R7-E140 PolarHBondContact NE-OE1 3.06Å; R7-E140 IonicContact NE-OE2 2.65Å; R7-E140 PolarHBondContact NE-OE2 3.44Å; R7-E140 IonicContact NH2-OE1 3.91Å; R7-E140 IonicContact NH2-OE2 3.03Å; R7-E140 PolarHBondContact NH2-OE2 2.99Å
141L94.9Very high78.2Confident59 Ų5976.4 Ų76.431%0.30940%0.401SS..EExtended strand (participates in β ladder)trans-97.5132169.1-53.3-178.2000109.1T3 V4 H108 V139T3-L141 WeakPolarHBondContact O-CA 3.46Å; V4-L141 HydrophobicContact CB-CD2 4.2Å; V4-L141 HydrophobicContact CG1-CD2 4.01Å; V4-L141 HydrophobicContact CG2-CD2 3.75Å; H108-L141 HydrophobicContact CB-CB 4.31Å; H108-L141 HydrophobicContact CB-CD1 4.42Å; H108-L141 HydrophobicContact CB-CG 4.24Å; H108-L141 PolarHBondContact ND1-N 3.34Å; H108-L141 PolarHBondContact ND1-O 2.92Å; V139-L141 HydrophobicContact CG1-CD2 3.85Å; V139-L141 HydrophobicContact CG1-CG 4.12Å
142S90.9Very high76.1Confident63 Ų6380.2 Ų80.244%0.44143%0.427SS..EExtended strand (participates in β ladder)trans-139.3135.4173.160.20000111.4S2 T3S2-S142 CarbonylContact C-O 3.59Å; S2-S142 VanDerWaalsContact CA-O 3.22Å; S2-S142 WeakPolarHBondContact CA-O 3.41Å; T3-S142 PolarHBondContact N-O 3.22Å; T3-S142 PolarHBondContact O-N 2.96Å; T3-S142 VanDerWaalsContact O-N 3.08Å
143D84Confident73.9Confident134 Ų13478.7 Ų78.772%0.71744%0.441SS*.EExtended strand (participates in β ladder)trans-75.3135.2171.1-69.6-47.3000110.2S2S2-D143 WeakPolarHBondContact CB-OD1 3.3Å
144S64.1Low72Confident38 Ų3883.9 Ų83.927%0.26647%0.473SS..PPolyproline II helixtrans-77.4128.9169-44.10000107.1M1 P39 T146M1-S144 WeakPolarHBondContact O-CB 3.36Å; M1-S144 PolarHBondContact O-N 2.94Å; M1-S144 PolarHBondContact O-OG 2.98Å; P39-S144 WeakPolarHBondContact CG-OG 3.08Å; S144-T146 PolarHBondContact O-N 3.12Å
145P58.3Low70.1Confident122 Ų12290.6 Ų90.679%0.79251%0.513SS*.PPolyproline II helixtrans-55.8119.8172.421.6-29.8000108K147P145-K147 PolarHBondContact O-N 3.27Å
146T54.3Low67.7Low105 Ų10595.2 Ų95.264%0.64455%0.545SS*.PPolyproline II helixtrans-55.5127.816420.30000106.3S144 E148S144-T146 PolarHBondContact O-N 3.12Å; T146-E148 PolarHBondContact O-N 3.01Å
147K48.6Very low65.1Low218 Ų218107.7 Ų107.795%0.94861%0.606SS**  trans-64.885.6168.5-73.5-173.5177.2-174.50107.2P145P145-K147 PolarHBondContact O-N 3.27Å
148E46.1Very low63.5Low154 Ų154113.1 Ų113.172%0.7264%0.636SS**  trans-107.1116.5169.3-96.5178.6168.900109.1T146T146-E148 PolarHBondContact O-N 3.01Å
149N42.1Very low61.6Low137 Ų137112.3 Ų112.373%0.73364%0.644SS**  trans61.787.9160.6-62.2-33.4000117.2V151N149-V151 PolarHBondContact O-N 3.39Å
150V45.8Very low59.5Low131 Ų131118.5 Ų118.579%0.79468%0.68SS**  trans-53.596.8137.9-179.60000106.6T152V150-T152 HydrophobicContact CG1-CG2 3.98Å; V150-T152 PolarHBondContact O-N 3.18Å
151V47.9Very low57.3Low125 Ų125122.2 Ų122.276%0.75871%0.705SS**  trans-69.694.7160.2176.70000104.8N149 G153N149-V151 PolarHBondContact O-N 3.39Å; V151-G153 VanDerWaalsContact C-N 3.26Å; V151-G153 PolarHBondContact O-N 3.31Å
152T50.4Low54.9Low111 Ų111126.2 Ų126.268%0.68173%0.73SS**  trans-60.597.2161.441.60000106.5V150 T154V150-T152 HydrophobicContact CG1-CG2 3.98Å; V150-T152 PolarHBondContact O-N 3.18Å; T152-T154 VanDerWaalsContact C-N 3.26Å; T152-T154 PolarHBondContact O-N 2.96Å
153G45.8Very low52.5Low66 Ų66130.4 Ų130.468%0.6875%0.749SS**  trans-6592166.100000108.2V151 V155V151-G153 VanDerWaalsContact C-N 3.26Å; V151-G153 PolarHBondContact O-N 3.31Å; G153-V155 PolarHBondContact O-N 3.02Å
154T54.7Low50.3Low113 Ų113130.1 Ų130.169%0.69375%0.751SS**  trans-65.5108.9161.6-60.70000106.9T152 C156T152-T154 VanDerWaalsContact C-N 3.26Å; T152-T154 PolarHBondContact O-N 2.96Å; T154-C156 PolarHBondContact O-N 3.06Å
155V55.5Low49.2Very low141 Ų141137.2 Ų137.286%0.85579%0.789SS**  trans-78.2110.8164.4-179.50000106.3G153G153-V155 PolarHBondContact O-N 3.02Å
156C47.2Very low48.5Very low98 Ų98138.5 Ų138.566%0.66279%0.789SS**  trans-77.2135.7175.8-71.40000111T154T154-C156 PolarHBondContact O-N 3.06Å
157M43.2Very low47.9Very low263 Ų263141.5 Ų141.5100%1.29680%0.802SS**  trans64.30157.5-60.7-167.3-17100118.8

Retrieved 157 of 157 residues in 41 ms (Link to these results)

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