A0A077ZFK6_TRITR Loading...

WD40 domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZFK6, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 151 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
1M35.2Very low45Very low248 Ų248158.2 Ų158.2100%1.22285%0.845SS**  090.80-114.4179.2-89.800106.4A3M1-A3 PolarHBondContact O-N 3.49Å
2E31.1Very low48.5Very low190 Ų190159.3 Ų159.389%0.88884%0.837SS**  trans-81.7114.9-178.5-74176.9154.900109.2K4E2-K4 PolarHBondContact O-N 3.19Å
3A33.5Very low51.3Low75 Ų75156 Ų15662%0.6282%0.819SS**  trans-70.4107.8167.800000108.3M1 Y5M1-A3 PolarHBondContact O-N 3.49Å; A3-Y5 WeakPolarHBondContact O-CD2 3.41Å; A3-Y5 PolarHBondContact O-N 3.02Å; A3-Y5 VanDerWaalsContact O-N 3.17Å
4K36.4Very low53.9Low198 Ų198156.6 Ų156.686%0.86182%0.822SS**  trans-69103.9169.7-77.4179.7174.4179.90108.5E2 Q6E2-K4 PolarHBondContact O-N 3.19Å; K4-Q6 PolarHBondContact O-N 3.11Å; K4-Q6 VanDerWaalsContact O-N 3.11Å
5Y34.5Very low56.3Low195 Ų195150.3 Ų150.377%0.76579%0.792SS**  trans-69104.8167.6-63.3-86.4000108.3A3 F7A3-Y5 WeakPolarHBondContact O-CD2 3.41Å; A3-Y5 PolarHBondContact O-N 3.02Å; A3-Y5 VanDerWaalsContact O-N 3.17Å; Y5-F7 PolarHBondContact O-N 3.25Å
6Q39.6Very low58.5Low187 Ų187148.9 Ų148.987%0.87478%0.78SS**  trans-81.497.3171.6-160.3169.4-2.400107.2K4 C8K4-Q6 PolarHBondContact O-N 3.11Å; K4-Q6 VanDerWaalsContact O-N 3.11Å; Q6-C8 PolarHBondContact O-N 3.17Å
7F39.2Very low60.6Low188 Ų188142.5 Ų142.583%0.82575%0.747SS**  trans-61.8104.9172.8-74.3-92.3000108.7Y5 S9Y5-F7 PolarHBondContact O-N 3.25Å; F7-S9 PolarHBondContact O-N 2.83Å
8C52.9Low62.4Low110 Ų110142.3 Ų142.374%0.74375%0.746SS**  trans-74.7102165.3-169.50000107.3Q6 L10Q6-C8 PolarHBondContact O-N 3.17Å; C8-L10 PolarHBondContact O-N 3.1Å
9S53.9Low64.2Low117 Ų117138.9 Ų138.982%0.81873%0.729SS**  trans-82.912.6-175.252.10000114.6F7 G11F7-S9 PolarHBondContact O-N 2.83Å; S9-G11 PolarHBondContact O-N 3.23Å
10L62.3Low65.8Low140 Ų140133.4 Ų133.473%0.73370%0.699SS**SBendtrans-93.3100.5172.3-77.1148.8000106.6C8 K12C8-L10 PolarHBondContact O-N 3.1Å; L10-K12 PolarHBondContact O-N 3.45Å
11G76.4Confident67.3Low92 Ų92136.4 Ų136.495%0.94870%0.701SS**  trans-54.378.7177.600000112.2S9S9-G11 PolarHBondContact O-N 3.23Å
12K87.3Confident70.3Confident171 Ų171132 Ų13274%0.74367%0.671SS**  trans-84.4138-179-172.2-174173.5-176.50107.7L10 L14L10-K12 PolarHBondContact O-N 3.45Å; K12-L14 PolarHBondContact O-N 3.18Å; K12-L14 VanDerWaalsContact O-N 3.15Å
13L84.8Confident73.5Confident117 Ų117125.9 Ų125.961%0.61365%0.654SS**  trans-54.5119.5164.7176.764.2000109.1E16L13-E16 HydrophobicContact CD1-CG 4.19Å; L13-E16 HydrophobicContact CD2-CG 4.05Å
14L87Confident76.6Confident164 Ų164126.1 Ų126.186%0.85964%0.644SS**  trans-90.1-48-178.3-63.8180000111.7K12K12-L14 PolarHBondContact O-N 3.18Å; K12-L14 VanDerWaalsContact O-N 3.15Å
15V90.5Very high79.6Confident62 Ų62120.7 Ų120.738%0.37662%0.621SS.*  trans-157.1147.9-176.663.90000110.5L17 G57V15-L17 HydrophobicContact CG1-CD2 4.17Å; V15-L17 HydrophobicContact CG2-CD2 3.95Å; V15-G57 WeakPolarHBondContact CG2-O 3.21Å
16E91.9Very high82.6Confident128 Ų128114.4 Ų114.460%0.59860%0.598SS**  trans-108.6127.4167.9-65.2-177.3166.700109L13 L18L13-E16 HydrophobicContact CD1-CG 4.19Å; L13-E16 HydrophobicContact CD2-CG 4.05Å; E16-L18 HydrophobicContact CB-CD1 4.43Å; E16-L18 HydrophobicContact CB-CD2 4.41Å; E16-L18 HydrophobicContact CB-CG 4.18Å
17L94.4Very high85.4Confident41 Ų41110 Ų11022%0.21558%0.58CS.*  trans-101.696.3-177.8-55.5177.2000109.2V15 L40 W52 L54 G58V15-L17 HydrophobicContact CG1-CD2 4.17Å; V15-L17 HydrophobicContact CG2-CD2 3.95Å; L17-L40 HydrophobicContact CD1-CD2 3.61Å; L17-W52 HydrophobicContact CB-CD2 4.01Å; L17-W52 HydrophobicContact CB-CE3 3.88Å; L17-W52 HydrophobicContact CB-CH2 4.01Å; L17-W52 HydrophobicContact CB-CZ2 4.19Å; L17-W52 HydrophobicContact CB-CZ3 3.88Å; L17-W52 HydrophobicContact CD1-CB 4.06Å; L17-W52 HydrophobicContact CD1-CD2 4.01Å; L17-W52 HydrophobicContact CD1-CE3 4.44Å; L17-W52 HydrophobicContact CD1-CG 3.82Å; L17-W52 HydrophobicContact CD2-CB 4.43Å; L17-W52 HydrophobicContact CD2-CD2 4.28Å; L17-W52 HydrophobicContact CD2-CE3 3.91Å; L17-W52 HydrophobicContact CD2-CZ3 4.49Å; L17-W52 HydrophobicContact CG-CD2 4.33Å; L17-W52 HydrophobicContact CG-CE3 4.28Å; L17-L54 HydrophobicContact CD1-CD2 4.02Å; L17-L54 HydrophobicContact CD2-CD2 4.23Å; L17-G58 WeakPolarHBondContact CD2-O 3.25Å
18L92.9Very high88.2Confident138 Ų138101.8 Ų101.872%0.72355%0.547SS*.  trans-111.6104.5-169.4-57.3175.8000110.7E16E16-L18 HydrophobicContact CB-CD1 4.43Å; E16-L18 HydrophobicContact CB-CD2 4.41Å; E16-L18 HydrophobicContact CB-CG 4.18Å
19D95.1Very high90.3Very high79 Ų79103.2 Ų103.242%0.42254%0.541SS..  trans-164.9-30.6171.3-16343.2000113.7R21 K50 W52D19-R21 PolarHBondContact O-N 2.87Å; D19-K50 HydrophobicContact CB-CD 4Å; D19-K50 WeakPolarHBondContact OD2-CE 3.49Å; D19-K50 IonicContact OD2-NZ 2.59Å; D19-K50 PolarHBondContact OD2-NZ 3.07Å; D19-W52 HydrophobicContact CB-CH2 3.54Å; D19-W52 HydrophobicContact CB-CZ2 4.42Å; D19-W52 HydrophobicContact CB-CZ3 4.27Å
20H97.8Very high92.2Very high28 Ų2898.3 Ų98.313%0.1351%0.506CS..  trans-58.9138.5175.1-83.8-60000111.2I24 S42 S44 D46 T48 K50H20-I24 HydrophobicContact CB-CG1 4.08Å; H20-S42 PolarHBondContact CD2-OG 3.18Å; H20-S42 PolarHBondContact NE2-OG 3.08Å; H20-S44 VanDerWaalsContact CE1-CB 3.43Å; H20-S44 WeakPolarHBondContact CE1-CB 3.35Å; H20-S44 WeakPolarHBondContact ND1-CB 3.35Å; H20-D46 WeakPolarHBondContact CA-OD2 3.43Å; H20-D46 IonicContact CE1-OD1 3.48Å; H20-D46 IonicContact CE1-OD2 3.73Å; H20-D46 IonicContact CG-OD2 3.64Å; H20-D46 VanDerWaalsContact ND1-CG 3.34Å; H20-D46 IonicContact ND1-OD1 2.86Å; H20-D46 PolarHBondContact ND1-OD1 2.64Å; H20-D46 IonicContact ND1-OD2 3.27Å; H20-D46 PolarHBondContact ND1-OD2 2.82Å; H20-T48 PolarHBondContact CE1-OG1 2.89Å; H20-K50 WeakPolarHBondContact ND1-CE 3.38Å
21R97.6Very high93.7Very high197 Ų19793.1 Ų93.174%0.74348%0.481SS*.SBendtrans-92.5-13.4-174.9-64-173.1-64.1166.62.7114D19 D46D19-R21 PolarHBondContact O-N 2.87Å; R21-D46 HydrophobicContact CB-CB 4.17Å; R21-D46 PolarHBondContact N-OD2 3.24Å; R21-D46 VanDerWaalsContact N-OD2 3.09Å
22Y98.2Very high94.2Very high154 Ų15499.7 Ų99.760%0.60448%0.477SS*.SBendtrans-133.5-177.7179.4-69.9-101.1000108.7I24 S44 D46Y22-I24 PolarHBondContact O-N 2.89Å; Y22-S44 PolarHBondContact O-OG 3.07Å; Y22-D46 HydrophobicContact CD2-CB 3.58Å; Y22-D46 HydrophobicContact CE2-CB 4.49Å; Y22-D46 HydrophobicContact CG-CB 4.28Å
23A98.1Very high93.8Very high62 Ų6296.3 Ų96.351%0.51247%0.467SS..  trans-52.7140.1177.700000111.8S44 G45A23-S44 WeakPolarHBondContact O-CA 3.5Å; A23-S44 VanDerWaalsContact O-CB 3.25Å; A23-S44 WeakPolarHBondContact O-CB 3.16Å; A23-S44 PolarHBondContact O-OG 3.41Å; A23-G45 PolarHBondContact O-N 2.97Å
24I98.3Very high93.8Very high81 Ų8191.1 Ų91.142%0.41544%0.441SS..EExtended strand (participates in β ladder)trans-85.9121.2168.7-60.1173.1000106.3H20 Y22 L27 C43H20-I24 HydrophobicContact CB-CG1 4.08Å; Y22-I24 PolarHBondContact O-N 2.89Å; I24-L27 HydrophobicContact CG2-CD2 3.82Å; I24-L27 HydrophobicContact CG2-CG 4.26Å; I24-C43 CarbonylContact C-O 3.48Å; I24-C43 WeakPolarHBondContact CA-O 3.27Å; I24-C43 WeakPolarHBondContact CG2-O 3.32Å
25E98.5Very high93.6Very high83 Ų8388.5 Ų88.539%0.38843%0.431SS..EExtended strand (participates in β ladder)trans-91.8-39.7-171.9-57.6-66.317700111.4C43 H72 V73 L74E25-C43 PolarHBondContact N-O 3.09Å; E25-H72 IonicContact OE1-ND1 3.8Å; E25-V73 WeakPolarHBondContact CG-O 3.42Å; E25-L74 HydrophobicContact CG-CD2 4.3Å
26K98.4Very high93.1Very high64 Ų6487.8 Ų87.828%0.27842%0.422SS..EExtended strand (participates in β ladder)trans-149.4156.1179.5-160.7162.8-179.9173.10112.1S42 C43 C75 D117K26-S42 WeakPolarHBondContact O-CA 3.4Å; K26-C43 VanDerWaalsContact CB-SG 3.56Å; K26-C43 PolarHBondContact N-SG 3.43Å; K26-C43 VanDerWaalsContact N-SG 3.44Å; K26-C43 PolarHBondContact O-N 2.92Å; K26-C75 HydrophobicContact CD-CB 4.13Å; K26-D117 IonicContact NZ-OD1 2.56Å; K26-D117 PolarHBondContact NZ-OD1 2.88Å; K26-D117 IonicContact NZ-OD2 2.88Å; K26-D117 PolarHBondContact NZ-OD2 3.1Å
27L98.1Very high92.2Very high95 Ų9588.8 Ų88.850%0.49743%0.426SS..EExtended strand (participates in β ladder)trans-129.8144.8177.9-65.6177.6000110I24 L40 L41I24-L27 HydrophobicContact CG2-CD2 3.82Å; I24-L27 HydrophobicContact CG2-CG 4.26Å; L27-L40 HydrophobicContact CB-CD1 4.26Å; L27-L40 HydrophobicContact CD2-CD2 4.1Å; L27-L40 HydrophobicContact CD2-CG 4.33Å; L27-L41 CarbonylContact C-O 3.58Å; L27-L41 WeakPolarHBondContact CA-O 3.32Å
28A97.6Very high91.9Very high15 Ų1589.1 Ų89.112%0.12443%0.432CS..EExtended strand (participates in β ladder)trans-142.2122.5173.200000110.9L41A28-L41 HydrophobicContact CB-CB 4.43Å; A28-L41 PolarHBondContact N-O 2.93Å; A28-L41 PolarHBondContact O-N 3.41Å
29F96.5Very high92Very high140 Ų14082.6 Ų82.661%0.61440%0.398SS*.EExtended strand (participates in β ladder)trans-75.8142.3172.2-80.8-83000110.9L40 L54F29-L40 HydrophobicContact CD1-CD1 4Å; F29-L40 HydrophobicContact CD2-CD1 4Å; F29-L40 HydrophobicContact CE1-CD1 4.04Å; F29-L40 HydrophobicContact CE2-CD1 4.01Å; F29-L40 HydrophobicContact CG-CD1 3.99Å; F29-L40 HydrophobicContact CZ-CD1 4.04Å; F29-L54 HydrophobicContact CD1-CD1 4.26Å; F29-L54 HydrophobicContact CE1-CD1 3.5Å; F29-L54 VanDerWaalsContact CE1-CD1 3.5Å; F29-L54 HydrophobicContact CZ-CD1 4.38Å
30S95Very high92Very high13 Ų1379.4 Ų79.49%0.09138%0.38CS..PPolyproline II helixtrans-61.3134.316665.80000109.8W36 L39S30-W36 PolarHBondContact OG-O 2.94Å; S30-L39 WeakPolarHBondContact CB-O 3.16Å; S30-L39 PolarHBondContact N-O 2.75Å; S30-L39 PolarHBondContact OG-N 2.96Å; S30-L39 PolarHBondContact OG-O 2.98Å
31P94.4Very high92Very high31 Ų3178 Ų7820%0.20137%0.374CS..PPolyproline II helixtrans-68.5156.2174.732.4-37.8000110.5N33 S34 W78 S79 G82P31-N33 WeakPolarHBondContact CB-OD1 3.48Å; P31-N33 WeakPolarHBondContact CG-OD1 3.4Å; P31-N33 PolarHBondContact O-N 3.09Å; P31-N33 VanDerWaalsContact O-N 3.07Å; P31-S34 VanDerWaalsContact O-CB 3.29Å; P31-S34 WeakPolarHBondContact O-CB 3.43Å; P31-S34 PolarHBondContact O-N 2.98Å; P31-W78 VanDerWaalsContact CD-CG 3.5Å; P31-W78 HydrophobicContact CG-CG 4.5Å; P31-S79 WeakPolarHBondContact CG-O 3.39Å; P31-G82 VanDerWaalsContact CG-CA 3.42Å
32R86.2Confident92.1Very high231 Ų23168.7 Ų68.787%0.87234%0.339SS*.THydrogen-bonded Turntrans-57.6-26.9-176.8-177.9177.1169.6803.3114.3S34R32-S34 VanDerWaalsContact C-N 3.32Å
33N79.7Confident92.1Very high100 Ų10061.4 Ų61.454%0.53531%0.31SS..THydrogen-bonded Turntrans-87.82.8179.662.86.8000113.6P31 S80 G82P31-N33 WeakPolarHBondContact CB-OD1 3.48Å; P31-N33 WeakPolarHBondContact CG-OD1 3.4Å; P31-N33 PolarHBondContact O-N 3.09Å; P31-N33 VanDerWaalsContact O-N 3.07Å; N33-S80 VanDerWaalsContact CG-O 3.31Å; N33-S80 PolarHBondContact ND2-O 3.33Å; N33-S80 PolarHBondContact OD1-O 2.79Å; N33-S80 VanDerWaalsContact OD1-O 3.05Å; N33-G82 PolarHBondContact OD1-N 2.81Å
34S83.5Confident92.1Very high8 Ų858.4 Ų58.46%0.05629%0.286CS..SBendtrans-72.3157.7175.7112.80000110.5P31 R32 W36P31-S34 VanDerWaalsContact O-CB 3.29Å; P31-S34 WeakPolarHBondContact O-CB 3.43Å; P31-S34 PolarHBondContact O-N 2.98Å; R32-S34 VanDerWaalsContact C-N 3.32Å; S34-W36 PolarHBondContact O-N 2.63Å; S34-W36 VanDerWaalsContact O-N 3.09Å; S34-W36 WeakPolarHBondContact OG-CA 3.45Å; S34-W36 WeakPolarHBondContact OG-CB 3.13Å; S34-W36 PolarHBondContact OG-N 3.41Å; S34-W36 PolarHBondContact OG-O 3.09Å
35V82.6Confident92.1Very high108 Ų10854.9 Ų54.966%0.65527%0.269SS*.SBendtrans-56.1-25.6171.7176.60000111
36W80.2Confident92.1Very high48 Ų4851.5 Ų51.518%0.18225%0.254CS..SBendtrans-100124.2179-51.598.1000110.8S30 S34 L39 Y61 T99 W102S30-W36 PolarHBondContact OG-O 2.94Å; S34-W36 PolarHBondContact O-N 2.63Å; S34-W36 VanDerWaalsContact O-N 3.09Å; S34-W36 WeakPolarHBondContact OG-CA 3.45Å; S34-W36 WeakPolarHBondContact OG-CB 3.13Å; S34-W36 PolarHBondContact OG-N 3.41Å; S34-W36 PolarHBondContact OG-O 3.09Å; W36-L39 HydrophobicContact CB-CB 3.86Å; W36-L39 HydrophobicContact CB-CD1 3.33Å; W36-L39 HydrophobicContact CB-CG 4.12Å; W36-L39 HydrophobicContact CD2-CD1 3.1Å; W36-L39 HydrophobicContact CE3-CD1 3.25Å; W36-L39 HydrophobicContact CG-CB 4.48Å; W36-L39 HydrophobicContact CG-CD1 3.14Å; W36-L39 HydrophobicContact CG-CG 4.36Å; W36-L39 HydrophobicContact CZ3-CD1 4.08Å; W36-Y61 AromaticContact CH2-CE1 3.77Å; W36-Y61 HydrophobicContact CH2-CE1 3.77Å; W36-Y61 AromaticContact CH2-CE2 3.9Å; W36-Y61 HydrophobicContact CH2-CE2 3.9Å; W36-Y61 AromaticContact CH2-CZ 3.4Å; W36-Y61 WeakPolarHBondContact CH2-OH 3.38Å; W36-Y61 HydrophobicContact CZ2-CE1 4.09Å; W36-Y61 HydrophobicContact CZ3-CE1 4.41Å; W36-Y61 HydrophobicContact CZ3-CE2 4.22Å; W36-T99 PolarHBondContact NE1-O 2.89Å; W36-W102 AromaticContact NE1-CD1 3.98Å; W36-W102 AromaticContact NE1-NE1 3.66Å
37H72.6Confident92.1Very high149 Ų14948.9 Ų48.969%0.6924%0.244SC*.SBendtrans-79.7-25.2-172.7-77.571.9000113.6
38S89Confident92.2Very high48 Ų4845 Ų4534%0.33622%0.224SC..SBendtrans-156.255.6-174-62.20000111.3L54S38-L54 VanDerWaalsContact O-CB 3.32Å; S38-L54 WeakPolarHBondContact O-CB 3.37Å; S38-L54 WeakPolarHBondContact O-CG 3.34Å; S38-L54 PolarHBondContact O-N 3Å
39L94.1Very high92.2Very high1 Ų144.3 Ų44.31%0.00522%0.218CC..EExtended strand (participates in β ladder)trans-93.5136.9175.7-114.4152.7000110.7S30 W36 L51 W52 W78S30-L39 WeakPolarHBondContact CB-O 3.16Å; S30-L39 PolarHBondContact N-O 2.75Å; S30-L39 PolarHBondContact OG-N 2.96Å; S30-L39 PolarHBondContact OG-O 2.98Å; W36-L39 HydrophobicContact CB-CB 3.86Å; W36-L39 HydrophobicContact CB-CD1 3.33Å; W36-L39 HydrophobicContact CB-CG 4.12Å; W36-L39 HydrophobicContact CD2-CD1 3.1Å; W36-L39 HydrophobicContact CE3-CD1 3.25Å; W36-L39 HydrophobicContact CG-CB 4.48Å; W36-L39 HydrophobicContact CG-CD1 3.14Å; W36-L39 HydrophobicContact CG-CG 4.36Å; W36-L39 HydrophobicContact CZ3-CD1 4.08Å; L39-L51 HydrophobicContact CD2-CB 3.61Å; L39-L51 HydrophobicContact CD2-CD2 3.84Å; L39-L51 HydrophobicContact CD2-CG 4.31Å; L39-W52 WeakPolarHBondContact CA-O 3.33Å; L39-W52 VanDerWaalsContact CD2-O 3.27Å; L39-W52 WeakPolarHBondContact CD2-O 3.47Å; L39-W78 HydrophobicContact CB-CH2 4.06Å; L39-W78 HydrophobicContact CB-CZ3 4.26Å
40L96.2Very high92.3Very high11 Ų1138.1 Ų38.16%0.05819%0.191CC..EExtended strand (participates in β ladder)trans-107.6130.3168.6-174.167.5000108.6L17 L27 F29 L51 W52 L54L17-L40 HydrophobicContact CD1-CD2 3.61Å; L27-L40 HydrophobicContact CB-CD1 4.26Å; L27-L40 HydrophobicContact CD2-CD2 4.1Å; L27-L40 HydrophobicContact CD2-CG 4.33Å; F29-L40 HydrophobicContact CD1-CD1 4Å; F29-L40 HydrophobicContact CD2-CD1 4Å; F29-L40 HydrophobicContact CE1-CD1 4.04Å; F29-L40 HydrophobicContact CE2-CD1 4.01Å; F29-L40 HydrophobicContact CG-CD1 3.99Å; F29-L40 HydrophobicContact CZ-CD1 4.04Å; L40-L51 CarbonylContact O-C 3.47Å; L40-L51 WeakPolarHBondContact O-CA 3.45Å; L40-W52 HydrophobicContact CB-CB 4.22Å; L40-W52 PolarHBondContact N-O 2.58Å; L40-W52 PolarHBondContact O-N 2.78Å; L40-L54 HydrophobicContact CB-CD1 4.23Å; L40-L54 HydrophobicContact CB-CD2 4.4Å; L40-L54 HydrophobicContact CB-CG 4.39Å
41L97.7Very high92.4Very high0 Ų037.5 Ų37.50%019%0.187CC..EExtended strand (participates in β ladder)trans-97.5130.1166.3-178.664.2000108.2L27 A28 L49 K50 L51 C76 W78 A85 W102L27-L41 CarbonylContact C-O 3.58Å; L27-L41 WeakPolarHBondContact CA-O 3.32Å; A28-L41 HydrophobicContact CB-CB 4.43Å; A28-L41 PolarHBondContact N-O 2.93Å; A28-L41 PolarHBondContact O-N 3.41Å; L41-L49 HydrophobicContact CD1-CB 3.89Å; L41-L49 HydrophobicContact CD1-CD2 3.79Å; L41-L49 HydrophobicContact CD2-CD2 4.11Å; L41-L49 HydrophobicContact CG-CD2 4.05Å; L41-K50 WeakPolarHBondContact CA-O 3.29Å; L41-L51 HydrophobicContact CB-CD2 4.31Å; L41-L51 HydrophobicContact CD1-CD2 3.66Å; L41-L51 HydrophobicContact CD1-CG 4.15Å; L41-C76 HydrophobicContact CD2-CB 3.73Å; L41-C76 HydrophobicContact CG-CB 4.09Å; L41-W78 HydrophobicContact CB-CE3 4.32Å; L41-W78 HydrophobicContact CB-CZ3 4.43Å; L41-A85 HydrophobicContact CD2-CB 4.15Å; L41-W102 HydrophobicContact CD1-CH2 4.4Å; L41-W102 HydrophobicContact CD2-CH2 4.22Å
42S98.4Very high92.5Very high1 Ų136.4 Ų36.41%0.00718%0.178CC..EExtended strand (participates in β ladder)trans-123.1146.1171.362.80000110.5H20 K26 L49 K50 W52H20-S42 PolarHBondContact CD2-OG 3.18Å; H20-S42 PolarHBondContact NE2-OG 3.08Å; K26-S42 WeakPolarHBondContact O-CA 3.4Å; S42-L49 CarbonylContact O-C 3.56Å; S42-L49 WeakPolarHBondContact O-CA 3.43Å; S42-L49 WeakPolarHBondContact O-CB 3.41Å; S42-K50 PolarHBondContact N-O 2.8Å; S42-K50 PolarHBondContact O-N 2.84Å; S42-K50 PolarHBondContact OG-O 3.18Å; S42-W52 PolarHBondContact OG-NE1 3.17Å
43C98.5Very high92.8Very high0 Ų027.3 Ų27.30%015%0.147CC..EExtended strand (participates in β ladder)trans-123.7153.6171.671.60000111.3I24 E25 K26 L49 V73 C76I24-C43 CarbonylContact C-O 3.48Å; I24-C43 WeakPolarHBondContact CA-O 3.27Å; I24-C43 WeakPolarHBondContact CG2-O 3.32Å; E25-C43 PolarHBondContact N-O 3.09Å; K26-C43 VanDerWaalsContact CB-SG 3.56Å; K26-C43 PolarHBondContact N-SG 3.43Å; K26-C43 VanDerWaalsContact N-SG 3.44Å; K26-C43 PolarHBondContact O-N 2.92Å; C43-L49 HydrophobicContact CB-CD2 3.9Å; C43-L49 HydrophobicContact CB-CG 3.96Å; C43-V73 HydrophobicContact CB-CB 3.9Å; C43-V73 HydrophobicContact CB-CG1 3.57Å; C43-V73 PolarHBondContact SG-O 2.68Å; C43-C76 HydrophobicContact CB-CB 4.15Å
44S98.8Very high93.3Very high0 Ų025.1 Ų25.10%014%0.135CC..EExtended strand (participates in β ladder)trans-146.5160-169.4176.30000113.7H20 Y22 A23 D46 S47 T48 V73H20-S44 VanDerWaalsContact CE1-CB 3.43Å; H20-S44 WeakPolarHBondContact CE1-CB 3.35Å; H20-S44 WeakPolarHBondContact ND1-CB 3.35Å; Y22-S44 PolarHBondContact O-OG 3.07Å; A23-S44 WeakPolarHBondContact O-CA 3.5Å; A23-S44 VanDerWaalsContact O-CB 3.25Å; A23-S44 WeakPolarHBondContact O-CB 3.16Å; A23-S44 PolarHBondContact O-OG 3.41Å; S44-D46 WeakPolarHBondContact CB-OD1 3.4Å; S44-D46 PolarHBondContact O-N 3.35Å; S44-D46 VanDerWaalsContact O-N 3.14Å; S44-D46 PolarHBondContact OG-N 3.15Å; S44-D46 VanDerWaalsContact OG-N 3.11Å; S44-S47 PolarHBondContact O-N 3.12Å; S44-T48 PolarHBondContact N-O 2.87Å; S44-V73 PolarHBondContact N-O 3.09Å; S44-V73 PolarHBondContact O-N 3.44Å
45G98.6Very high93.4Very high6 Ų634.1 Ų34.16%0.06217%0.169CC..THydrogen-bonded Turntrans-60.2-8.1163.700000114.8A23 S47A23-G45 PolarHBondContact O-N 2.97Å; G45-S47 PolarHBondContact O-N 3.49Å
46D98.6Very high93.6Very high12 Ų1233.4 Ų33.46%0.06416%0.162CC..THydrogen-bonded Turntrans-80.911.1175.776.84.7000114.5H20 R21 Y22 S44 T48H20-D46 WeakPolarHBondContact CA-OD2 3.43Å; H20-D46 IonicContact CE1-OD1 3.48Å; H20-D46 IonicContact CE1-OD2 3.73Å; H20-D46 IonicContact CG-OD2 3.64Å; H20-D46 VanDerWaalsContact ND1-CG 3.34Å; H20-D46 IonicContact ND1-OD1 2.86Å; H20-D46 PolarHBondContact ND1-OD1 2.64Å; H20-D46 IonicContact ND1-OD2 3.27Å; H20-D46 PolarHBondContact ND1-OD2 2.82Å; R21-D46 HydrophobicContact CB-CB 4.17Å; R21-D46 PolarHBondContact N-OD2 3.24Å; R21-D46 VanDerWaalsContact N-OD2 3.09Å; Y22-D46 HydrophobicContact CD2-CB 3.58Å; Y22-D46 HydrophobicContact CE2-CB 4.49Å; Y22-D46 HydrophobicContact CG-CB 4.28Å; S44-D46 WeakPolarHBondContact CB-OD1 3.4Å; S44-D46 PolarHBondContact O-N 3.35Å; S44-D46 VanDerWaalsContact O-N 3.14Å; S44-D46 PolarHBondContact OG-N 3.15Å; S44-D46 VanDerWaalsContact OG-N 3.11Å; D46-T48 VanDerWaalsContact C-N 3.28Å; D46-T48 PolarHBondContact O-N 2.86Å; D46-T48 WeakPolarHBondContact OD1-CB 3.42Å; D46-T48 PolarHBondContact OD1-N 3.46Å; D46-T48 PolarHBondContact OD1-OG1 3.48Å
47S98.6Very high93.8Very high10 Ų1033.8 Ų33.87%0.0718%0.181CC..SBendtrans69.414.3-177.7-44.80000115.3S44 G45 L68 G70 E71S44-S47 PolarHBondContact O-N 3.12Å; G45-S47 PolarHBondContact O-N 3.49Å; S47-L68 WeakPolarHBondContact CB-O 3.41Å; S47-L68 PolarHBondContact OG-O 2.91Å; S47-G70 PolarHBondContact OG-N 2.9Å; S47-E71 WeakPolarHBondContact CA-O 3.44Å; S47-E71 WeakPolarHBondContact CB-O 3.34Å; S47-E71 PolarHBondContact OG-N 2.59Å; S47-E71 PolarHBondContact OG-O 3Å
48T98.4Very high94.5Very high13 Ų1327 Ų278%0.0815%0.151CC..  trans-125.6160-176.475.40000113.5H20 S44 D46 T63 L64 K65H20-T48 PolarHBondContact CE1-OG1 2.89Å; S44-T48 PolarHBondContact N-O 2.87Å; D46-T48 VanDerWaalsContact C-N 3.28Å; D46-T48 PolarHBondContact O-N 2.86Å; D46-T48 WeakPolarHBondContact OD1-CB 3.42Å; D46-T48 PolarHBondContact OD1-N 3.46Å; D46-T48 PolarHBondContact OD1-OG1 3.48Å; T48-T63 HydrophobicContact CG2-CG2 3.89Å; T48-L64 WeakPolarHBondContact CA-O 3.43Å; T48-L64 WeakPolarHBondContact CB-O 3.33Å; T48-K65 HydrophobicContact CG2-CG 3.97Å
49L98.6Very high94.5Very high0 Ų029.1 Ų29.10%016%0.159CC..EExtended strand (participates in β ladder)trans-106.6149.7157.2-58.198.1000110.3L41 S42 C43 T63 L64 V73 C76 S87 W97L41-L49 HydrophobicContact CD1-CB 3.89Å; L41-L49 HydrophobicContact CD1-CD2 3.79Å; L41-L49 HydrophobicContact CD2-CD2 4.11Å; L41-L49 HydrophobicContact CG-CD2 4.05Å; S42-L49 CarbonylContact O-C 3.56Å; S42-L49 WeakPolarHBondContact O-CA 3.43Å; S42-L49 WeakPolarHBondContact O-CB 3.41Å; C43-L49 HydrophobicContact CB-CD2 3.9Å; C43-L49 HydrophobicContact CB-CG 3.96Å; L49-T63 CarbonylContact O-C 3.51Å; L49-T63 WeakPolarHBondContact O-CA 3.16Å; L49-L64 HydrophobicContact CB-CB 4.14Å; L49-L64 HydrophobicContact CB-CD1 4.15Å; L49-L64 HydrophobicContact CB-CG 4.41Å; L49-L64 HydrophobicContact CD1-CB 4.43Å; L49-L64 PolarHBondContact N-O 3.22Å; L49-L64 PolarHBondContact O-N 2.87Å; L49-V73 HydrophobicContact CD1-CG1 4.07Å; L49-V73 HydrophobicContact CD2-CG1 4.46Å; L49-V73 HydrophobicContact CG-CG1 4.14Å; L49-C76 HydrophobicContact CD2-CB 3.66Å; L49-S87 VanDerWaalsContact CD2-CB 3.43Å; L49-W97 HydrophobicContact CD1-CZ2 4.16Å
50K97.9Very high94.5Very high11 Ų1132.7 Ų32.75%0.04818%0.176CC..EExtended strand (participates in β ladder)trans-124.8141.3172.6-67.6178.1-170.3-69.80111D19 H20 L41 S42 W52 M60 R62 T63D19-K50 HydrophobicContact CB-CD 4Å; D19-K50 WeakPolarHBondContact OD2-CE 3.49Å; D19-K50 IonicContact OD2-NZ 2.59Å; D19-K50 PolarHBondContact OD2-NZ 3.07Å; H20-K50 WeakPolarHBondContact ND1-CE 3.38Å; L41-K50 WeakPolarHBondContact CA-O 3.29Å; S42-K50 PolarHBondContact N-O 2.8Å; S42-K50 PolarHBondContact O-N 2.84Å; S42-K50 PolarHBondContact OG-O 3.18Å; K50-W52 HydrophobicContact CB-CZ2 3.83Å; K50-W52 HydrophobicContact CD-CH2 4.06Å; K50-W52 HydrophobicContact CD-CZ2 3.61Å; K50-W52 HydrophobicContact CG-CZ2 4.36Å; K50-M60 HydrophobicContact CB-CG 4.46Å; K50-M60 HydrophobicContact CD-CG 4.47Å; K50-M60 HydrophobicContact CD-SD 4.2Å; K50-M60 HydrophobicContact CG-SD 4.35Å; K50-R62 WeakPolarHBondContact CA-O 3.37Å; K50-T63 HydrophobicContact CG-CG2 4.32Å; K50-T63 PolarHBondContact NZ-OG1 3Å
51L97.2Very high94.4Very high0 Ų036.6 Ų36.60%019%0.191CC..EExtended strand (participates in β ladder)trans-106.8122.8175.3-71164.9000107.6L39 L40 L41 Y61 R62 L64 W78 W102L39-L51 HydrophobicContact CD2-CB 3.61Å; L39-L51 HydrophobicContact CD2-CD2 3.84Å; L39-L51 HydrophobicContact CD2-CG 4.31Å; L40-L51 CarbonylContact O-C 3.47Å; L40-L51 WeakPolarHBondContact O-CA 3.45Å; L41-L51 HydrophobicContact CB-CD2 4.31Å; L41-L51 HydrophobicContact CD1-CD2 3.66Å; L41-L51 HydrophobicContact CD1-CG 4.15Å; L51-Y61 HydrophobicContact CB-CD1 4.15Å; L51-Y61 HydrophobicContact CD1-CD1 4.35Å; L51-Y61 WeakPolarHBondContact O-CB 3.43Å; L51-Y61 PolarHBondContact O-N 3.48Å; L51-R62 HydrophobicContact CB-CB 4.29Å; L51-R62 HydrophobicContact CD1-CB 4.05Å; L51-R62 HydrophobicContact CD1-CG 4.39Å; L51-R62 PolarHBondContact N-O 3.27Å; L51-R62 PolarHBondContact O-N 2.83Å; L51-L64 HydrophobicContact CD1-CD1 4.26Å; L51-L64 HydrophobicContact CD1-CD2 4.27Å; L51-L64 HydrophobicContact CD1-CG 4.39Å; L51-W78 HydrophobicContact CD2-CZ3 4.3Å; L51-W102 HydrophobicContact CD1-CB 3.88Å; L51-W102 HydrophobicContact CD1-CD2 3.38Å; L51-W102 HydrophobicContact CD1-CE3 3.78Å; L51-W102 HydrophobicContact CD1-CG 3.44Å; L51-W102 VanDerWaalsContact CD1-CG 3.44Å; L51-W102 HydrophobicContact CD1-CZ2 4.32Å; L51-W102 HydrophobicContact CD1-CZ3 4.35Å; L51-W102 HydrophobicContact CD2-CD2 4.17Å; L51-W102 HydrophobicContact CD2-CE3 4.42Å; L51-W102 HydrophobicContact CD2-CH2 3.79Å; L51-W102 HydrophobicContact CD2-CZ2 3.56Å; L51-W102 HydrophobicContact CD2-CZ3 4.24Å; L51-W102 HydrophobicContact CG-CD2 4.41Å
52W96.2Very high94.3Very high8 Ų841 Ų413%0.0321%0.207CC..EExtended strand (participates in β ladder)trans-115.8124.3-178-47.588.4000109.9L17 D19 L39 L40 S42 K50 L54 N59 M60L17-W52 HydrophobicContact CB-CD2 4.01Å; L17-W52 HydrophobicContact CB-CE3 3.88Å; L17-W52 HydrophobicContact CB-CH2 4.01Å; L17-W52 HydrophobicContact CB-CZ2 4.19Å; L17-W52 HydrophobicContact CB-CZ3 3.88Å; L17-W52 HydrophobicContact CD1-CB 4.06Å; L17-W52 HydrophobicContact CD1-CD2 4.01Å; L17-W52 HydrophobicContact CD1-CE3 4.44Å; L17-W52 HydrophobicContact CD1-CG 3.82Å; L17-W52 HydrophobicContact CD2-CB 4.43Å; L17-W52 HydrophobicContact CD2-CD2 4.28Å; L17-W52 HydrophobicContact CD2-CE3 3.91Å; L17-W52 HydrophobicContact CD2-CZ3 4.49Å; L17-W52 HydrophobicContact CG-CD2 4.33Å; L17-W52 HydrophobicContact CG-CE3 4.28Å; D19-W52 HydrophobicContact CB-CH2 3.54Å; D19-W52 HydrophobicContact CB-CZ2 4.42Å; D19-W52 HydrophobicContact CB-CZ3 4.27Å; L39-W52 WeakPolarHBondContact CA-O 3.33Å; L39-W52 VanDerWaalsContact CD2-O 3.27Å; L39-W52 WeakPolarHBondContact CD2-O 3.47Å; L40-W52 HydrophobicContact CB-CB 4.22Å; L40-W52 PolarHBondContact N-O 2.58Å; L40-W52 PolarHBondContact O-N 2.78Å; S42-W52 PolarHBondContact OG-NE1 3.17Å; K50-W52 HydrophobicContact CB-CZ2 3.83Å; K50-W52 HydrophobicContact CD-CH2 4.06Å; K50-W52 HydrophobicContact CD-CZ2 3.61Å; K50-W52 HydrophobicContact CG-CZ2 4.36Å; W52-L54 HydrophobicContact CB-CD2 4.26Å; W52-L54 PolarHBondContact O-N 3.16Å; W52-N59 WeakPolarHBondContact CA-O 3.12Å; W52-M60 HydrophobicContact CE3-CB 3.8Å; W52-M60 HydrophobicContact CE3-CG 4.38Å; W52-M60 HydrophobicContact CH2-CB 4.45Å; W52-M60 HydrophobicContact CZ3-CB 3.73Å; W52-M60 HydrophobicContact CZ3-CG 4.35Å
53D92.6Very high94.2Very high39 Ų3942.6 Ų42.621%0.20922%0.217CC..EExtended strand (participates in β ladder)trans-87.3104.7173.1-169-24.5000109.2Y55 D56 G58 N59D53-Y55 VanDerWaalsContact C-N 3.28Å; D53-Y55 WeakPolarHBondContact OD1-CA 3.41Å; D53-Y55 VanDerWaalsContact OD1-CB 3.25Å; D53-Y55 WeakPolarHBondContact OD1-CB 3.36Å; D53-Y55 PolarHBondContact OD1-N 3.03Å; D53-D56 HydrophobicContact CB-CB 4.24Å; D53-D56 CarbonylContact O-C 3.53Å; D53-D56 PolarHBondContact O-N 3.46Å; D53-D56 PolarHBondContact OD1-N 2.86Å; D53-G58 CarbonylContact O-C 3.54Å; D53-G58 WeakPolarHBondContact O-CA 3.39Å; D53-G58 PolarHBondContact O-N 3.1Å; D53-N59 PolarHBondContact N-O 3.15Å; D53-N59 PolarHBondContact O-N 3.46Å
54L90.7Very high94.2Very high54 Ų5442.9 Ų42.928%0.28322%0.219SC..THydrogen-bonded Turntrans-79-14.6-179.5-50.5179.7000112.5L17 F29 S38 L40 W52L17-L54 HydrophobicContact CD1-CD2 4.02Å; L17-L54 HydrophobicContact CD2-CD2 4.23Å; F29-L54 HydrophobicContact CD1-CD1 4.26Å; F29-L54 HydrophobicContact CE1-CD1 3.5Å; F29-L54 VanDerWaalsContact CE1-CD1 3.5Å; F29-L54 HydrophobicContact CZ-CD1 4.38Å; S38-L54 VanDerWaalsContact O-CB 3.32Å; S38-L54 WeakPolarHBondContact O-CB 3.37Å; S38-L54 WeakPolarHBondContact O-CG 3.34Å; S38-L54 PolarHBondContact O-N 3Å; L40-L54 HydrophobicContact CB-CD1 4.23Å; L40-L54 HydrophobicContact CB-CD2 4.4Å; L40-L54 HydrophobicContact CB-CG 4.39Å; W52-L54 HydrophobicContact CB-CD2 4.26Å; W52-L54 PolarHBondContact O-N 3.16Å
55Y86.8Confident94.1Very high197 Ų19750.2 Ų50.277%0.77325%0.25SS*.THydrogen-bonded Turntrans-74.3-37172.4-167.2-94.6000110.4D53 G57D53-Y55 VanDerWaalsContact C-N 3.28Å; D53-Y55 WeakPolarHBondContact OD1-CA 3.41Å; D53-Y55 VanDerWaalsContact OD1-CB 3.25Å; D53-Y55 WeakPolarHBondContact OD1-CB 3.36Å; D53-Y55 PolarHBondContact OD1-N 3.03Å; Y55-G57 PolarHBondContact O-N 2.75Å
56D85.9Confident94.1Very high94 Ų9453.1 Ų53.150%0.50327%0.265SS..THydrogen-bonded Turntrans-89.747.5172.9-170.139.7000112.3D53 G58 N59D53-D56 HydrophobicContact CB-CB 4.24Å; D53-D56 CarbonylContact O-C 3.53Å; D53-D56 PolarHBondContact O-N 3.46Å; D53-D56 PolarHBondContact OD1-N 2.86Å; D56-G58 PolarHBondContact O-N 3.3Å; D56-N59 PolarHBondContact O-N 3.05Å; D56-N59 PolarHBondContact O-ND2 3.37Å; D56-N59 VanDerWaalsContact O-ND2 3.1Å; D56-N59 PolarHBondContact OD2-ND2 2.84Å
57G84.3Confident94.1Very high56 Ų5653 Ų5358%0.57726%0.264SS*.THydrogen-bonded Turntrans65.715.8172.200000115.8V15 Y55V15-G57 WeakPolarHBondContact CG2-O 3.21Å; Y55-G57 PolarHBondContact O-N 2.75Å
58G86.4Confident94.1Very high7 Ų755.7 Ų55.77%0.07228%0.277CS..THydrogen-bonded Turntrans83.920.4-179.400000114.3L17 D53 D56L17-G58 WeakPolarHBondContact CD2-O 3.25Å; D53-G58 CarbonylContact O-C 3.54Å; D53-G58 WeakPolarHBondContact O-CA 3.39Å; D53-G58 PolarHBondContact O-N 3.1Å; D56-G58 PolarHBondContact O-N 3.3Å
59N90.7Very high94.1Very high92 Ų9260.9 Ų60.949%0.49231%0.314SS..EExtended strand (participates in β ladder)trans-62.4140.2175.4-72.7-34.9000111.2W52 D53 D56 Y61W52-N59 WeakPolarHBondContact CA-O 3.12Å; D53-N59 PolarHBondContact N-O 3.15Å; D53-N59 PolarHBondContact O-N 3.46Å; D56-N59 PolarHBondContact O-N 3.05Å; D56-N59 PolarHBondContact O-ND2 3.37Å; D56-N59 VanDerWaalsContact O-ND2 3.1Å; D56-N59 PolarHBondContact OD2-ND2 2.84Å; N59-Y61 PolarHBondContact O-N 3.09Å; N59-Y61 VanDerWaalsContact O-N 3.09Å
60M93.9Very high94Very high76 Ų7663.7 Ų63.737%0.37434%0.343SS..EExtended strand (participates in β ladder)trans-68.6109.6171.4-174.4-150.458.400108.8K50 W52 T63K50-M60 HydrophobicContact CB-CG 4.46Å; K50-M60 HydrophobicContact CD-CG 4.47Å; K50-M60 HydrophobicContact CD-SD 4.2Å; K50-M60 HydrophobicContact CG-SD 4.35Å; W52-M60 HydrophobicContact CE3-CB 3.8Å; W52-M60 HydrophobicContact CE3-CG 4.38Å; W52-M60 HydrophobicContact CH2-CB 4.45Å; W52-M60 HydrophobicContact CZ3-CB 3.73Å; W52-M60 HydrophobicContact CZ3-CG 4.35Å; M60-T63 PolarHBondContact SD-OG1 2.59Å
61Y92.7Very high94Very high92 Ų9266.5 Ų66.536%0.36136%0.356SS..EExtended strand (participates in β ladder)trans-73.3-42.8176.9171.4-108.7000111.7W36 L51 N59W36-Y61 AromaticContact CH2-CE1 3.77Å; W36-Y61 HydrophobicContact CH2-CE1 3.77Å; W36-Y61 AromaticContact CH2-CE2 3.9Å; W36-Y61 HydrophobicContact CH2-CE2 3.9Å; W36-Y61 AromaticContact CH2-CZ 3.4Å; W36-Y61 WeakPolarHBondContact CH2-OH 3.38Å; W36-Y61 HydrophobicContact CZ2-CE1 4.09Å; W36-Y61 HydrophobicContact CZ3-CE1 4.41Å; W36-Y61 HydrophobicContact CZ3-CE2 4.22Å; L51-Y61 HydrophobicContact CB-CD1 4.15Å; L51-Y61 HydrophobicContact CD1-CD1 4.35Å; L51-Y61 WeakPolarHBondContact O-CB 3.43Å; L51-Y61 PolarHBondContact O-N 3.48Å; N59-Y61 PolarHBondContact O-N 3.09Å; N59-Y61 VanDerWaalsContact O-N 3.09Å
62R95.6Very high94.1Very high93 Ų9370.2 Ų70.235%0.35137%0.373SS..EExtended strand (participates in β ladder)trans-159.8146.7-174.7179.7172-65.2-85.7-5.5112.4K50 L51 L64 W102K50-R62 WeakPolarHBondContact CA-O 3.37Å; L51-R62 HydrophobicContact CB-CB 4.29Å; L51-R62 HydrophobicContact CD1-CB 4.05Å; L51-R62 HydrophobicContact CD1-CG 4.39Å; L51-R62 PolarHBondContact N-O 3.27Å; L51-R62 PolarHBondContact O-N 2.83Å; R62-L64 HydrophobicContact CG-CD2 3.81Å; R62-W102 WeakPolarHBondContact CD-O 3.32Å
63T97.3Very high94.2Very high35 Ų3569.8 Ų69.822%0.21537%0.372CS..EExtended strand (participates in β ladder)trans-107.2130.8164.7-59.80000109.5T48 L49 K50 M60 K65T48-T63 HydrophobicContact CG2-CG2 3.89Å; L49-T63 CarbonylContact O-C 3.51Å; L49-T63 WeakPolarHBondContact O-CA 3.16Å; K50-T63 HydrophobicContact CG-CG2 4.32Å; K50-T63 PolarHBondContact NZ-OG1 3Å; M60-T63 PolarHBondContact SD-OG1 2.59Å; T63-K65 HydrophobicContact CG2-CD 4.37Å; T63-K65 HydrophobicContact CG2-CG 3.77Å
64L98.1Very high94.5Very high6 Ų670 Ų703%0.03137%0.372CS..EExtended strand (participates in β ladder)trans-101.6125.9174.9-48.9177.4000108.6T48 L49 L51 R62 W97 W102T48-L64 WeakPolarHBondContact CA-O 3.43Å; T48-L64 WeakPolarHBondContact CB-O 3.33Å; L49-L64 HydrophobicContact CB-CB 4.14Å; L49-L64 HydrophobicContact CB-CD1 4.15Å; L49-L64 HydrophobicContact CB-CG 4.41Å; L49-L64 HydrophobicContact CD1-CB 4.43Å; L49-L64 PolarHBondContact N-O 3.22Å; L49-L64 PolarHBondContact O-N 2.87Å; L51-L64 HydrophobicContact CD1-CD1 4.26Å; L51-L64 HydrophobicContact CD1-CD2 4.27Å; L51-L64 HydrophobicContact CD1-CG 4.39Å; R62-L64 HydrophobicContact CG-CD2 3.81Å; L64-W97 HydrophobicContact CB-CH2 3.65Å; L64-W97 HydrophobicContact CB-CZ2 4.12Å; L64-W97 HydrophobicContact CB-CZ3 4.09Å; L64-W97 HydrophobicContact CD1-CD2 4.02Å; L64-W97 HydrophobicContact CD1-CE3 4Å; L64-W97 HydrophobicContact CD1-CH2 4.04Å; L64-W97 HydrophobicContact CD1-CZ2 4.1Å; L64-W97 HydrophobicContact CD1-CZ3 4.01Å; L64-W97 HydrophobicContact CD2-CE3 4.47Å; L64-W97 HydrophobicContact CD2-CH2 4.49Å; L64-W97 HydrophobicContact CD2-CZ3 4.07Å; L64-W97 HydrophobicContact CG-CH2 4.27Å; L64-W97 HydrophobicContact CG-CZ3 4.28Å; L64-W102 HydrophobicContact CD1-CE3 3.56Å; L64-W102 HydrophobicContact CD1-CZ3 3.66Å; L64-W102 HydrophobicContact CD2-CB 4.36Å; L64-W102 HydrophobicContact CD2-CE3 4.43Å
65K97.9Very high94.9Very high153 Ų15367.4 Ų67.467%0.66536%0.359SS*.  trans-125.726.8-168.5-59.2-172.7177.4179.50113T48 T63T48-K65 HydrophobicContact CG2-CG 3.97Å; T63-K65 HydrophobicContact CG2-CD 4.37Å; T63-K65 HydrophobicContact CG2-CG 3.77Å
66D97.9Very high95.4Very high68 Ų6858.1 Ų58.136%0.36432%0.323SS..  trans-85.3-13-174.7-62.5-99.9000113.5R93 I95 W97 P105D66-R93 PolarHBondContact O-NH1 2.78Å; D66-R93 VanDerWaalsContact O-NH1 3.14Å; D66-I95 HydrophobicContact CB-CD1 4.01Å; D66-W97 HydrophobicContact CB-CH2 3.67Å; D66-W97 HydrophobicContact CB-CZ2 4.33Å; D66-W97 HydrophobicContact CB-CZ3 4.5Å; D66-W97 WeakPolarHBondContact OD2-CH2 3.47Å; D66-W97 WeakPolarHBondContact OD2-CZ3 3.48Å; D66-P105 HydrophobicContact CB-CG 3.77Å; D66-P105 VanDerWaalsContact OD1-CD 3.25Å; D66-P105 WeakPolarHBondContact OD1-CD 3.49Å; D66-P105 WeakPolarHBondContact OD1-CG 3.49Å
67H98.4Very high96Very high8 Ų854 Ų544%0.03730%0.301CS..SBendtrans-71.9151.6164.8-77.8-79.3000110.8V73 S87 D91H67-V73 HydrophobicContact CB-CG2 3.77Å; H67-S87 WeakPolarHBondContact NE2-CB 3.18Å; H67-S87 PolarHBondContact NE2-OG 3.44Å; H67-D91 VanDerWaalsContact CA-OD2 3.27Å; H67-D91 WeakPolarHBondContact CA-OD2 3.49Å; H67-D91 WeakPolarHBondContact CB-OD2 3.41Å; H67-D91 IonicContact CE1-OD1 2.83Å; H67-D91 IonicContact CG-OD2 3.1Å; H67-D91 VanDerWaalsContact ND1-CG 3.31Å; H67-D91 IonicContact ND1-OD1 3.91Å; H67-D91 PolarHBondContact ND1-OD1 3.44Å; H67-D91 VanDerWaalsContact ND1-OD1 3.1Å; H67-D91 IonicContact ND1-OD2 3.76Å; H67-D91 PolarHBondContact ND1-OD2 3.02Å
68L98.2Very high96.7Very high68 Ų6852.3 Ų52.336%0.35628%0.278SS..PPolyproline II helixtrans-67.6137.7-176.8-63.4-178.3000111.6S47 G70 E71 D91S47-L68 WeakPolarHBondContact CB-O 3.41Å; S47-L68 PolarHBondContact OG-O 2.91Å; L68-G70 PolarHBondContact O-N 3.1Å; L68-E71 HydrophobicContact CB-CB 4.44Å; L68-E71 HydrophobicContact CB-CG 3.93Å; L68-E71 WeakPolarHBondContact O-CB 3.15Å; L68-E71 PolarHBondContact O-N 2.87Å; L68-D91 HydrophobicContact CB-CB 3.87Å; L68-D91 HydrophobicContact CD1-CB 4.01Å; L68-D91 HydrophobicContact CG-CB 3.95Å; L68-D91 PolarHBondContact N-OD2 3.04Å
69S98Very high97.2Very high121 Ų12152 Ų5285%0.84627%0.274SS*.THydrogen-bonded Turntrans-60.7132.6177.3174.80000111.5E71S69-E71 VanDerWaalsContact C-N 3.31Å
70G97.4Very high97.4Very high59 Ų5950.1 Ų50.161%0.60827%0.268SS*.THydrogen-bonded Turntrans89.9-6.1-178.700000113.7S47 L68S47-G70 PolarHBondContact OG-N 2.9Å; L68-G70 PolarHBondContact O-N 3.1Å
71E98.4Very high97.5Very high71 Ų7148.1 Ų48.133%0.33226%0.26SS..SBendtrans-100.1146.1177-59.1-64.5156.900110.3S47 L68 S69 T90 D91S47-E71 WeakPolarHBondContact CA-O 3.44Å; S47-E71 WeakPolarHBondContact CB-O 3.34Å; S47-E71 PolarHBondContact OG-N 2.59Å; S47-E71 PolarHBondContact OG-O 3Å; L68-E71 HydrophobicContact CB-CB 4.44Å; L68-E71 HydrophobicContact CB-CG 3.93Å; L68-E71 WeakPolarHBondContact O-CB 3.15Å; L68-E71 PolarHBondContact O-N 2.87Å; S69-E71 VanDerWaalsContact C-N 3.31Å; E71-T90 WeakPolarHBondContact CA-OG1 3.25Å; E71-T90 WeakPolarHBondContact CB-OG1 3.22Å; E71-T90 VanDerWaalsContact OE2-C 3.32Å; E71-T90 WeakPolarHBondContact OE2-CB 3.47Å; E71-T90 PolarHBondContact OE2-OG1 3.18Å; E71-D91 HydrophobicContact CB-CB 3.72Å; E71-D91 HydrophobicContact CG-CB 3.73Å
72H98.5Very high97.6Very high77 Ų7743.9 Ų43.936%0.35624%0.243SC..  trans-86.3136.9-177.9-68.6-147.6000110.4E25 L74 G89 T90E25-H72 IonicContact OE1-ND1 3.8Å; H72-L74 HydrophobicContact CB-CD2 3.81Å; H72-L74 HydrophobicContact CB-CG 4.39Å; H72-G89 CarbonylContact O-C 3.58Å; H72-G89 WeakPolarHBondContact O-CA 3.45Å; H72-T90 HydrophobicContact CB-CG2 4.05Å; H72-T90 PolarHBondContact N-OG1 3.32Å; H72-T90 PolarHBondContact O-N 3.43Å
73V98.8Very high97.6Very high0 Ų047.2 Ų47.20%026%0.256CS..EExtended strand (participates in β ladder)trans-93.1103.7168.3-167.20000108.1E25 C43 S44 L49 H67 G88E25-V73 WeakPolarHBondContact CG-O 3.42Å; C43-V73 HydrophobicContact CB-CB 3.9Å; C43-V73 HydrophobicContact CB-CG1 3.57Å; C43-V73 PolarHBondContact SG-O 2.68Å; S44-V73 PolarHBondContact N-O 3.09Å; S44-V73 PolarHBondContact O-N 3.44Å; L49-V73 HydrophobicContact CD1-CG1 4.07Å; L49-V73 HydrophobicContact CD2-CG1 4.46Å; L49-V73 HydrophobicContact CG-CG1 4.14Å; H67-V73 HydrophobicContact CB-CG2 3.77Å; V73-G88 CarbonylContact C-O 3.54Å; V73-G88 WeakPolarHBondContact CG1-O 3.14Å
74L98.7Very high97.5Very high43 Ų4346.9 Ų46.923%0.22525%0.251CS..EExtended strand (participates in β ladder)trans-86.6-26.9-169.3-60.6178.5000112.7E25 H72 G88 T90E25-L74 HydrophobicContact CG-CD2 4.3Å; H72-L74 HydrophobicContact CB-CD2 3.81Å; H72-L74 HydrophobicContact CB-CG 4.39Å; L74-G88 PolarHBondContact N-O 2.95Å; L74-T90 HydrophobicContact CD1-CG2 3.86Å; L74-T90 HydrophobicContact CG-CG2 4.25Å
75C98.7Very high97.5Very high0 Ų046.6 Ų46.60%025%0.249CC..EExtended strand (participates in β ladder)trans-141.5152.1-176.364.70000113.3K26 S87 G88 D117K26-C75 HydrophobicContact CD-CB 4.13Å; C75-S87 VanDerWaalsContact O-CA 3.25Å; C75-S87 WeakPolarHBondContact O-CA 3.49Å; C75-G88 PolarHBondContact N-O 2.76Å; C75-G88 VanDerWaalsContact N-O 3.1Å; C75-G88 PolarHBondContact O-N 3.14Å; C75-G88 WeakPolarHBondContact SG-CA 3.14Å; C75-G88 PolarHBondContact SG-N 3.26Å; C75-G88 VanDerWaalsContact SG-N 3.43Å; C75-D117 WeakPolarHBondContact CB-OD1 3.25Å
76C98.6Very high97.5Very high1 Ų139.3 Ų39.31%0.00722%0.218CC..EExtended strand (participates in β ladder)trans-149148.416865.70000110.5L41 C43 L49 A86L41-C76 HydrophobicContact CD2-CB 3.73Å; L41-C76 HydrophobicContact CG-CB 4.09Å; C43-C76 HydrophobicContact CB-CB 4.15Å; L49-C76 HydrophobicContact CD2-CB 3.66Å; C76-A86 CarbonylContact C-O 3.6Å; C76-A86 WeakPolarHBondContact CA-O 3.42Å
77A98.4Very high97.6Very high7 Ų736.1 Ų36.16%0.05820%0.2CC..EExtended strand (participates in β ladder)trans-144.5157.7178.600000111.4A85 A86 C118 F120A77-A85 CarbonylContact O-C 3.57Å; A77-A85 WeakPolarHBondContact O-CA 3.48Å; A77-A85 VanDerWaalsContact O-CB 3.32Å; A77-A85 WeakPolarHBondContact O-CB 3.41Å; A77-A86 PolarHBondContact N-O 2.87Å; A77-A86 PolarHBondContact O-N 3.49Å; A77-C118 WeakPolarHBondContact CB-O 3.49Å; A77-F120 HydrophobicContact CB-CD2 4.07Å; A77-F120 HydrophobicContact CB-CE2 4.24Å
78W97.8Very high97.6Very high21 Ų2135.7 Ų35.78%0.0820%0.199CC..EExtended strand (participates in β ladder)trans-121.9132.5175.8-154.5-54.6000109.5P31 L39 L41 L51 G82 W84 T99 W102P31-W78 VanDerWaalsContact CD-CG 3.5Å; P31-W78 HydrophobicContact CG-CG 4.5Å; L39-W78 HydrophobicContact CB-CH2 4.06Å; L39-W78 HydrophobicContact CB-CZ3 4.26Å; L41-W78 HydrophobicContact CB-CE3 4.32Å; L41-W78 HydrophobicContact CB-CZ3 4.43Å; L51-W78 HydrophobicContact CD2-CZ3 4.3Å; W78-G82 PolarHBondContact NE1-O 2.74Å; W78-W84 VanDerWaalsContact CD1-O 3.24Å; W78-T99 HydrophobicContact CD2-CG2 4.46Å; W78-T99 HydrophobicContact CZ2-CG2 3.73Å; W78-W102 HydrophobicContact CE3-CH2 4.49Å; W78-W102 HydrophobicContact CE3-CZ2 4.22Å; W78-W102 HydrophobicContact CH2-CH2 4.46Å; W78-W102 AromaticContact CH2-CZ2 3.47Å; W78-W102 HydrophobicContact CH2-CZ2 3.47Å; W78-W102 VanDerWaalsContact CH2-CZ2 3.47Å; W78-W102 AromaticContact CZ2-CZ2 3.95Å; W78-W102 HydrophobicContact CZ2-CZ2 3.95Å; W78-W102 HydrophobicContact CZ3-CH2 4.2Å; W78-W102 AromaticContact CZ3-CZ2 3.6Å; W78-W102 HydrophobicContact CZ3-CZ2 3.6Å
79S96.9Very high97.6Very high0 Ų032.5 Ų32.50%018%0.182CC..  trans-67.2143.5178.169.30000111.5P31 N81 G82 W84 S124P31-S79 WeakPolarHBondContact CG-O 3.39Å; S79-N81 PolarHBondContact O-N 3Å; S79-N81 VanDerWaalsContact O-N 3.09Å; S79-N81 PolarHBondContact OG-OD1 2.64Å; S79-G82 PolarHBondContact O-N 3.23Å; S79-W84 PolarHBondContact N-O 2.68Å; S79-W84 WeakPolarHBondContact OG-CB 3.47Å; S79-W84 PolarHBondContact OG-N 3.48Å; S79-W84 PolarHBondContact OG-O 3.31Å; S79-W84 VanDerWaalsContact OG-O 3.1Å; S79-S124 WeakPolarHBondContact CB-OG 3.25Å
80S95.8Very high97.6Very high53 Ų5328.2 Ų28.237%0.37115%0.151SC..THydrogen-bonded Turntrans-58.4-26-178.865.50000114.3N33 G82 P122 S124N33-S80 VanDerWaalsContact CG-O 3.31Å; N33-S80 PolarHBondContact ND2-O 3.33Å; N33-S80 PolarHBondContact OD1-O 2.79Å; N33-S80 VanDerWaalsContact OD1-O 3.05Å; S80-G82 VanDerWaalsContact C-N 3.27Å; S80-P122 WeakPolarHBondContact CB-O 3.25Å; S80-P122 PolarHBondContact OG-O 3.1Å; S80-S124 PolarHBondContact N-OG 3.29Å; S80-S124 PolarHBondContact OG-OG 3.37Å
81N95Very high97.6Very high35 Ų3525.7 Ų25.719%0.18712%0.123CC..THydrogen-bonded Turntrans-81.3-217570.116.6000114.1S79 R83 S124S79-N81 PolarHBondContact O-N 3Å; S79-N81 VanDerWaalsContact O-N 3.09Å; S79-N81 PolarHBondContact OG-OD1 2.64Å; N81-R83 PolarHBondContact ND2-NH2 3.04Å; N81-R83 PolarHBondContact O-N 3.41Å; N81-R83 VanDerWaalsContact O-N 3.16Å; N81-R83 WeakPolarHBondContact OD1-CB 3.2Å; N81-R83 PolarHBondContact OD1-N 3.11Å; N81-S124 VanDerWaalsContact CG-CB 3.45Å; N81-S124 PolarHBondContact N-OG 2.97Å; N81-S124 WeakPolarHBondContact ND2-CB 3.39Å
82G95.2Very high97.6Very high2 Ų225.3 Ų25.32%0.02112%0.121CC..SBendtrans76.1-4.9175.600000115.7P31 N33 W78 S79 S80 T99P31-G82 VanDerWaalsContact CG-CA 3.42Å; N33-G82 PolarHBondContact OD1-N 2.81Å; W78-G82 PolarHBondContact NE1-O 2.74Å; S79-G82 PolarHBondContact O-N 3.23Å; S80-G82 VanDerWaalsContact C-N 3.27Å; G82-T99 WeakPolarHBondContact O-CB 2.99Å; G82-T99 PolarHBondContact O-OG1 3.22Å
83R95.2Very high97.5Very high163 Ų16324.6 Ų24.662%0.61512%0.115SC*.SBendtrans-88.1-20.9-172.4-64.8-167.8-67.1-127.32114.7N81 T99N81-R83 PolarHBondContact ND2-NH2 3.04Å; N81-R83 PolarHBondContact O-N 3.41Å; N81-R83 VanDerWaalsContact O-N 3.16Å; N81-R83 WeakPolarHBondContact OD1-CB 3.2Å; N81-R83 PolarHBondContact OD1-N 3.11Å; R83-T99 VanDerWaalsContact C-OG1 3.25Å; R83-T99 WeakPolarHBondContact CA-OG1 3.41Å; R83-T99 PolarHBondContact O-N 3.14Å; R83-T99 VanDerWaalsContact O-N 3.1Å; R83-T99 PolarHBondContact O-OG1 3.41Å
84W96Very high97.5Very high29 Ų2924.6 Ų24.611%0.1112%0.115CC..EExtended strand (participates in β ladder)trans-128.1150-174.7-51.4111.7000111W78 S79 V96 W97 R98 T99 H106 F120 H141 V142W78-W84 VanDerWaalsContact CD1-O 3.24Å; S79-W84 PolarHBondContact N-O 2.68Å; S79-W84 WeakPolarHBondContact OG-CB 3.47Å; S79-W84 PolarHBondContact OG-N 3.48Å; S79-W84 PolarHBondContact OG-O 3.31Å; S79-W84 VanDerWaalsContact OG-O 3.1Å; W84-V96 HydrophobicContact CE3-CG1 4.1Å; W84-W97 WeakPolarHBondContact CA-O 3.42Å; W84-R98 HydrophobicContact CE3-CG 3.96Å; W84-R98 HydrophobicContact CH2-CG 4Å; W84-R98 HydrophobicContact CZ3-CB 4.45Å; W84-R98 HydrophobicContact CZ3-CG 3.31Å; W84-T99 VanDerWaalsContact C-CG2 3.45Å; W84-H106 AromaticContact CH2-CD2 3.54Å; W84-H106 AromaticContact CH2-NE2 3.74Å; W84-H106 HydrophobicContact CZ3-CB 3.93Å; W84-H106 AromaticContact CZ3-CD2 3.25Å; W84-H106 WeakPolarHBondContact CZ3-CD2 3.47Å; W84-H106 AromaticContact CZ3-CG 3.61Å; W84-H106 AromaticContact CZ3-NE2 3.96Å; W84-F120 HydrophobicContact CB-CE1 3.88Å; W84-F120 HydrophobicContact CB-CZ 3.86Å; W84-H141 AromaticContact CD1-CD2 3.85Å; W84-H141 AromaticContact CD1-NE2 3.24Å; W84-H141 AromaticContact CD2-CD2 3.99Å; W84-H141 AromaticContact CG-CD2 3.84Å; W84-H141 AromaticContact CG-NE2 3.66Å; W84-H141 AromaticContact NE1-NE2 3.53Å; W84-V142 HydrophobicContact CZ2-CG2 4.38Å
85A97.7Very high97.5Very high0 Ų022.6 Ų22.60%011%0.105CC..EExtended strand (participates in β ladder)trans-134.6161.316300000108.7L41 A77 V96 W97 T99 W102L41-A85 HydrophobicContact CD2-CB 4.15Å; A77-A85 CarbonylContact O-C 3.57Å; A77-A85 WeakPolarHBondContact O-CA 3.48Å; A77-A85 VanDerWaalsContact O-CB 3.32Å; A77-A85 WeakPolarHBondContact O-CB 3.41Å; A85-V96 CarbonylContact O-C 3.55Å; A85-V96 WeakPolarHBondContact O-CA 3.49Å; A85-W97 HydrophobicContact CB-CB 4.33Å; A85-W97 PolarHBondContact N-O 3.02Å; A85-W97 VanDerWaalsContact N-O 3.1Å; A85-W97 PolarHBondContact O-N 2.91Å; A85-T99 HydrophobicContact CB-CG2 4.1Å; A85-W102 HydrophobicContact CB-CH2 3.3Å; A85-W102 HydrophobicContact CB-CZ2 4.22Å; A85-W102 HydrophobicContact CB-CZ3 3.87Å
86A98.4Very high97.4Very high0 Ų022.6 Ų22.60%011%0.105CC..EExtended strand (participates in β ladder)trans-134.1155.217700000110.3C76 A77 I95 F120 L127C76-A86 CarbonylContact C-O 3.6Å; C76-A86 WeakPolarHBondContact CA-O 3.42Å; A77-A86 PolarHBondContact N-O 2.87Å; A77-A86 PolarHBondContact O-N 3.49Å; A86-I95 CarbonylContact C-O 3.5Å; A86-I95 VanDerWaalsContact CA-O 3.22Å; A86-I95 WeakPolarHBondContact CA-O 3.49Å; A86-F120 HydrophobicContact CB-CE2 3.74Å; A86-F120 HydrophobicContact CB-CZ 3.76Å; A86-L127 HydrophobicContact CB-CD1 3.67Å; A86-L127 HydrophobicContact CB-CD2 3.85Å; A86-L127 HydrophobicContact CB-CG 4.45Å
87S98.7Very high97.3Very high0 Ų022.6 Ų22.60%011%0.105CC..EExtended strand (participates in β ladder)trans-145.9147.7173.461.40000111.7L49 H67 C75 L94 I95 W97L49-S87 VanDerWaalsContact CD2-CB 3.43Å; H67-S87 WeakPolarHBondContact NE2-CB 3.18Å; H67-S87 PolarHBondContact NE2-OG 3.44Å; C75-S87 VanDerWaalsContact O-CA 3.25Å; C75-S87 WeakPolarHBondContact O-CA 3.49Å; S87-L94 CarbonylContact O-C 3.53Å; S87-L94 WeakPolarHBondContact O-CA 3.17Å; S87-I95 PolarHBondContact N-O 3.03Å; S87-I95 PolarHBondContact O-N 2.8Å; S87-W97 PolarHBondContact OG-NE1 3.11Å
88G98.6Very high97.2Very high0 Ų027.6 Ų27.60%012%0.122CC..EExtended strand (participates in β ladder)trans-145156.3-17900000112.7V73 L74 C75 R93V73-G88 CarbonylContact C-O 3.54Å; V73-G88 WeakPolarHBondContact CG1-O 3.14Å; L74-G88 PolarHBondContact N-O 2.95Å; C75-G88 PolarHBondContact N-O 2.76Å; C75-G88 VanDerWaalsContact N-O 3.1Å; C75-G88 PolarHBondContact O-N 3.14Å; C75-G88 WeakPolarHBondContact SG-CA 3.14Å; C75-G88 PolarHBondContact SG-N 3.26Å; C75-G88 VanDerWaalsContact SG-N 3.43Å; G88-R93 VanDerWaalsContact CA-O 3.28Å; G88-R93 WeakPolarHBondContact CA-O 3.37Å
89G98.5Very high97.1Very high0 Ų026.7 Ų26.70%012%0.119CC..EExtended strand (participates in β ladder)trans-165.6-167.3-175.800000116.4H72 D91 H92 R93 V115H72-G89 CarbonylContact O-C 3.58Å; H72-G89 WeakPolarHBondContact O-CA 3.45Å; G89-D91 PolarHBondContact O-N 2.99Å; G89-H92 PolarHBondContact O-N 3.44Å; G89-R93 PolarHBondContact N-O 3.4Å; G89-V115 PolarHBondContact O-N 3.27Å
90T98.6Very high96.8Very high32 Ų3231.6 Ų31.620%0.19615%0.145CC..THydrogen-bonded Turntrans-74.3-10.3-179.163.80000113.5E71 H72 L74 H92E71-T90 WeakPolarHBondContact CA-OG1 3.25Å; E71-T90 WeakPolarHBondContact CB-OG1 3.22Å; E71-T90 VanDerWaalsContact OE2-C 3.32Å; E71-T90 WeakPolarHBondContact OE2-CB 3.47Å; E71-T90 PolarHBondContact OE2-OG1 3.18Å; H72-T90 HydrophobicContact CB-CG2 4.05Å; H72-T90 PolarHBondContact N-OG1 3.32Å; H72-T90 PolarHBondContact O-N 3.43Å; L74-T90 HydrophobicContact CD1-CG2 3.86Å; L74-T90 HydrophobicContact CG-CG2 4.25Å; T90-H92 PolarHBondContact O-CD2 2.91Å; T90-H92 PolarHBondContact O-N 3.43Å; T90-H92 PolarHBondContact O-NE2 2.64Å
91D98.3Very high96.5Very high5 Ų531.3 Ų31.33%0.02714%0.143CC..THydrogen-bonded Turntrans-75.34170.266.6-7.3000113.6H67 L68 E71 G89 R93H67-D91 VanDerWaalsContact CA-OD2 3.27Å; H67-D91 WeakPolarHBondContact CA-OD2 3.49Å; H67-D91 WeakPolarHBondContact CB-OD2 3.41Å; H67-D91 IonicContact CE1-OD1 2.83Å; H67-D91 IonicContact CG-OD2 3.1Å; H67-D91 VanDerWaalsContact ND1-CG 3.31Å; H67-D91 IonicContact ND1-OD1 3.91Å; H67-D91 PolarHBondContact ND1-OD1 3.44Å; H67-D91 VanDerWaalsContact ND1-OD1 3.1Å; H67-D91 IonicContact ND1-OD2 3.76Å; H67-D91 PolarHBondContact ND1-OD2 3.02Å; L68-D91 HydrophobicContact CB-CB 3.87Å; L68-D91 HydrophobicContact CD1-CB 4.01Å; L68-D91 HydrophobicContact CG-CB 3.95Å; L68-D91 PolarHBondContact N-OD2 3.04Å; E71-D91 HydrophobicContact CB-CB 3.72Å; E71-D91 HydrophobicContact CG-CB 3.73Å; G89-D91 PolarHBondContact O-N 2.99Å; D91-R93 HydrophobicContact CB-CG 4.47Å; D91-R93 PolarHBondContact O-N 2.83Å; D91-R93 WeakPolarHBondContact OD1-CB 3.45Å; D91-R93 PolarHBondContact OD1-N 2.87Å; D91-R93 VanDerWaalsContact OD1-N 3.08Å; D91-R93 WeakPolarHBondContact OD2-CD 3.39Å
92H97.4Very high96.4Very high63 Ų6329.8 Ų29.829%0.29213%0.134SC..SBendtrans59.926.9-178-48.2177.4000112.1G89 T90 L111 S113 C114G89-H92 PolarHBondContact O-N 3.44Å; T90-H92 PolarHBondContact O-CD2 2.91Å; T90-H92 PolarHBondContact O-N 3.43Å; T90-H92 PolarHBondContact O-NE2 2.64Å; H92-L111 WeakPolarHBondContact CB-O 3.41Å; H92-L111 PolarHBondContact O-N 3.04Å; H92-S113 WeakPolarHBondContact CB-O 3.35Å; H92-S113 VanDerWaalsContact CD2-C 3.48Å; H92-C114 PolarHBondContact CD2-N 3.03Å
93R97.3Very high96.2Very high63 Ų6334.1 Ų34.124%0.23816%0.164CC..EExtended strand (participates in β ladder)trans-104.9141.2176.5-62.3-176.9174.8-179.6-5.8110.8D66 G88 G89 D91 I95 Y109D66-R93 PolarHBondContact O-NH1 2.78Å; D66-R93 VanDerWaalsContact O-NH1 3.14Å; G88-R93 VanDerWaalsContact CA-O 3.28Å; G88-R93 WeakPolarHBondContact CA-O 3.37Å; G89-R93 PolarHBondContact N-O 3.4Å; D91-R93 HydrophobicContact CB-CG 4.47Å; D91-R93 PolarHBondContact O-N 2.83Å; D91-R93 WeakPolarHBondContact OD1-CB 3.45Å; D91-R93 PolarHBondContact OD1-N 2.87Å; D91-R93 VanDerWaalsContact OD1-N 3.08Å; D91-R93 WeakPolarHBondContact OD2-CD 3.39Å; R93-I95 HydrophobicContact CB-CG1 4.08Å; R93-Y109 VanDerWaalsContact CA-O 3.28Å; R93-Y109 WeakPolarHBondContact CA-O 3.27Å
94L97.7Very high96.1Very high0 Ų029.7 Ų29.70%016%0.157CC..EExtended strand (participates in β ladder)trans-111.1115158.8-177.173.1000107.4S87 S108 Y109 L111 V115 C118 L127 F139S87-L94 CarbonylContact O-C 3.53Å; S87-L94 WeakPolarHBondContact O-CA 3.17Å; L94-S108 CarbonylContact O-C 3.55Å; L94-S108 WeakPolarHBondContact O-CA 3.42Å; L94-Y109 HydrophobicContact CB-CD2 4.37Å; L94-Y109 HydrophobicContact CD2-CD2 4.23Å; L94-Y109 HydrophobicContact CG-CD2 4.48Å; L94-Y109 PolarHBondContact N-O 2.95Å; L94-Y109 WeakPolarHBondContact O-CD2 3.38Å; L94-Y109 PolarHBondContact O-N 3.36Å; L94-L111 HydrophobicContact CB-CD1 4.15Å; L94-V115 HydrophobicContact CD1-CG1 4.28Å; L94-C118 HydrophobicContact CD1-CB 3.76Å; L94-L127 HydrophobicContact CD2-CD2 3.69Å; L94-L127 HydrophobicContact CD2-CG 4.16Å; L94-L127 HydrophobicContact CG-CD2 4.19Å; L94-F139 HydrophobicContact CD2-CD2 3.75Å; L94-F139 HydrophobicContact CD2-CE2 3.49Å; L94-F139 VanDerWaalsContact CD2-CE2 3.49Å; L94-F139 HydrophobicContact CD2-CG 4.38Å; L94-F139 HydrophobicContact CD2-CZ 3.91Å
95I97.9Very high96Very high1 Ų129.8 Ų29.81%0.00516%0.162CC..EExtended strand (participates in β ladder)trans-108.2129.9-176.6-53.1-175000109D66 A86 S87 R93 W97 P105D66-I95 HydrophobicContact CB-CD1 4.01Å; A86-I95 CarbonylContact C-O 3.5Å; A86-I95 VanDerWaalsContact CA-O 3.22Å; A86-I95 WeakPolarHBondContact CA-O 3.49Å; S87-I95 PolarHBondContact N-O 3.03Å; S87-I95 PolarHBondContact O-N 2.8Å; R93-I95 HydrophobicContact CB-CG1 4.08Å; I95-W97 HydrophobicContact CB-CZ2 4.21Å; I95-W97 HydrophobicContact CD1-CZ2 4.48Å; I95-W97 HydrophobicContact CG2-CD2 4.19Å; I95-W97 HydrophobicContact CG2-CH2 4.22Å; I95-W97 HydrophobicContact CG2-CZ2 3.57Å; I95-W97 PolarHBondContact O-NE1 2.86Å; I95-P105 HydrophobicContact CG2-CB 3.59Å; I95-P105 HydrophobicContact CG2-CG 3.67Å
96V97.7Very high95.9Very high0 Ų031.5 Ų31.50%017%0.17CC..EExtended strand (participates in β ladder)trans-108.1138.2176.9-176.20000109.4W84 A85 P105 H106 S107 Y109 L127 H141W84-V96 HydrophobicContact CE3-CG1 4.1Å; A85-V96 CarbonylContact O-C 3.55Å; A85-V96 WeakPolarHBondContact O-CA 3.49Å; V96-P105 CarbonylContact O-C 3.54Å; V96-P105 WeakPolarHBondContact O-CA 3.13Å; V96-H106 WeakPolarHBondContact O-CB 3.5Å; V96-H106 PolarHBondContact O-N 2.83Å; V96-S107 WeakPolarHBondContact CB-OG 3.41Å; V96-S107 PolarHBondContact N-O 3.11Å; V96-S107 PolarHBondContact O-N 3.06Å; V96-Y109 HydrophobicContact CG2-CE2 3.89Å; V96-L127 HydrophobicContact CG2-CD2 3.55Å; V96-H141 HydrophobicContact CG1-CB 4.3Å; V96-H141 HydrophobicContact CG2-CB 4.21Å
97W97.4Very high95.7Very high1 Ų132.2 Ų32.20%0.00418%0.175CC..EExtended strand (participates in β ladder)trans-122.3139.6-172.3-52.387.5000111.1L49 L64 D66 W84 A85 S87 I95 W102 P105L49-W97 HydrophobicContact CD1-CZ2 4.16Å; L64-W97 HydrophobicContact CB-CH2 3.65Å; L64-W97 HydrophobicContact CB-CZ2 4.12Å; L64-W97 HydrophobicContact CB-CZ3 4.09Å; L64-W97 HydrophobicContact CD1-CD2 4.02Å; L64-W97 HydrophobicContact CD1-CE3 4Å; L64-W97 HydrophobicContact CD1-CH2 4.04Å; L64-W97 HydrophobicContact CD1-CZ2 4.1Å; L64-W97 HydrophobicContact CD1-CZ3 4.01Å; L64-W97 HydrophobicContact CD2-CE3 4.47Å; L64-W97 HydrophobicContact CD2-CH2 4.49Å; L64-W97 HydrophobicContact CD2-CZ3 4.07Å; L64-W97 HydrophobicContact CG-CH2 4.27Å; L64-W97 HydrophobicContact CG-CZ3 4.28Å; D66-W97 HydrophobicContact CB-CH2 3.67Å; D66-W97 HydrophobicContact CB-CZ2 4.33Å; D66-W97 HydrophobicContact CB-CZ3 4.5Å; D66-W97 WeakPolarHBondContact OD2-CH2 3.47Å; D66-W97 WeakPolarHBondContact OD2-CZ3 3.48Å; W84-W97 WeakPolarHBondContact CA-O 3.42Å; A85-W97 HydrophobicContact CB-CB 4.33Å; A85-W97 PolarHBondContact N-O 3.02Å; A85-W97 VanDerWaalsContact N-O 3.1Å; A85-W97 PolarHBondContact O-N 2.91Å; S87-W97 PolarHBondContact OG-NE1 3.11Å; I95-W97 HydrophobicContact CB-CZ2 4.21Å; I95-W97 HydrophobicContact CD1-CZ2 4.48Å; I95-W97 HydrophobicContact CG2-CD2 4.19Å; I95-W97 HydrophobicContact CG2-CH2 4.22Å; I95-W97 HydrophobicContact CG2-CZ2 3.57Å; I95-W97 PolarHBondContact O-NE1 2.86Å; W97-W102 HydrophobicContact CB-CE3 3.79Å; W97-W102 HydrophobicContact CB-CH2 4.41Å; W97-W102 HydrophobicContact CB-CZ3 3.54Å; W97-W102 HydrophobicContact CD2-CE3 4.37Å; W97-W102 HydrophobicContact CD2-CZ3 4.29Å; W97-W102 HydrophobicContact CE3-CE3 4.41Å; W97-W102 HydrophobicContact CG-CE3 4.14Å; W97-W102 AromaticContact CG-CZ3 3.76Å; W97-W102 HydrophobicContact CG-CZ3 3.76Å; W97-P105 HydrophobicContact CE3-CG 4.23Å; W97-P105 HydrophobicContact CH2-CG 3.94Å; W97-P105 HydrophobicContact CZ3-CG 3.75Å
98R95.2Very high95.5Very high111 Ų11135.1 Ų35.142%0.41920%0.195SC..EExtended strand (participates in β ladder)trans-83.1122162.6-71.9-178.4-172.5127.7-5.6109.4W84 N100 W102 H106W84-R98 HydrophobicContact CE3-CG 3.96Å; W84-R98 HydrophobicContact CH2-CG 4Å; W84-R98 HydrophobicContact CZ3-CB 4.45Å; W84-R98 HydrophobicContact CZ3-CG 3.31Å; R98-N100 VanDerWaalsContact C-N 3.32Å; R98-N100 WeakPolarHBondContact CB-OD1 3.09Å; R98-N100 PolarHBondContact O-N 2.92Å; R98-W102 PolarHBondContact O-N 3.19Å; R98-W102 VanDerWaalsContact O-N 3.12Å; R98-H106 HydrophobicContact CG-CB 4.24Å; R98-H106 PolarHBondContact NH2-CE1 3.1Å; R98-H106 PolarHBondContact NH2-ND1 3.4Å; R98-H106 VanDerWaalsContact NH2-ND1 3.11Å
99T94.8Very high95.3Very high2 Ų236.5 Ų36.51%0.01220%0.201CC..THydrogen-bonded Turntrans-80.4-14-17363.60000113.2W36 W78 G82 R83 W84 A85 C101 W102W36-T99 PolarHBondContact NE1-O 2.89Å; W78-T99 HydrophobicContact CD2-CG2 4.46Å; W78-T99 HydrophobicContact CZ2-CG2 3.73Å; G82-T99 WeakPolarHBondContact O-CB 2.99Å; G82-T99 PolarHBondContact O-OG1 3.22Å; R83-T99 VanDerWaalsContact C-OG1 3.25Å; R83-T99 WeakPolarHBondContact CA-OG1 3.41Å; R83-T99 PolarHBondContact O-N 3.14Å; R83-T99 VanDerWaalsContact O-N 3.1Å; R83-T99 PolarHBondContact O-OG1 3.41Å; W84-T99 VanDerWaalsContact C-CG2 3.45Å; A85-T99 HydrophobicContact CB-CG2 4.1Å; T99-C101 VanDerWaalsContact C-N 3.29Å; T99-C101 PolarHBondContact O-N 2.8Å; T99-W102 HydrophobicContact CG2-CH2 4.08Å; T99-W102 HydrophobicContact CG2-CZ2 3.61Å; T99-W102 PolarHBondContact O-NE1 3.49Å
100N92.2Very high95.1Very high103 Ų10344.8 Ų44.855%0.55123%0.232SC*.THydrogen-bonded Turntrans-67.6-29.8-179.766.1-23.6000112.9R98R98-N100 VanDerWaalsContact C-N 3.32Å; R98-N100 WeakPolarHBondContact CB-OD1 3.09Å; R98-N100 PolarHBondContact O-N 2.92Å
101C88.8Confident94.9Very high48 Ų4844.2 Ų44.232%0.32423%0.227SC..THydrogen-bonded Turntrans-128.3-29.6-176.469.60000113.6T99 C103T99-C101 VanDerWaalsContact C-N 3.29Å; T99-C101 PolarHBondContact O-N 2.8Å; C101-C103 HydrophobicContact CB-CB 4.35Å; C101-C103 VanDerWaalsContact CB-SG 3.55Å; C101-C103 PolarHBondContact O-N 3.06Å; C101-C103 VanDerWaalsContact O-N 3.08Å
102W93.6Very high94.6Very high2 Ų247.3 Ų47.31%0.00826%0.261CS..  trans50.927.6-173-61101000113.5W36 L41 L51 R62 L64 W78 A85 W97 R98 T99W36-W102 AromaticContact NE1-CD1 3.98Å; W36-W102 AromaticContact NE1-NE1 3.66Å; L41-W102 HydrophobicContact CD1-CH2 4.4Å; L41-W102 HydrophobicContact CD2-CH2 4.22Å; L51-W102 HydrophobicContact CD1-CB 3.88Å; L51-W102 HydrophobicContact CD1-CD2 3.38Å; L51-W102 HydrophobicContact CD1-CE3 3.78Å; L51-W102 HydrophobicContact CD1-CG 3.44Å; L51-W102 VanDerWaalsContact CD1-CG 3.44Å; L51-W102 HydrophobicContact CD1-CZ2 4.32Å; L51-W102 HydrophobicContact CD1-CZ3 4.35Å; L51-W102 HydrophobicContact CD2-CD2 4.17Å; L51-W102 HydrophobicContact CD2-CE3 4.42Å; L51-W102 HydrophobicContact CD2-CH2 3.79Å; L51-W102 HydrophobicContact CD2-CZ2 3.56Å; L51-W102 HydrophobicContact CD2-CZ3 4.24Å; L51-W102 HydrophobicContact CG-CD2 4.41Å; R62-W102 WeakPolarHBondContact CD-O 3.32Å; L64-W102 HydrophobicContact CD1-CE3 3.56Å; L64-W102 HydrophobicContact CD1-CZ3 3.66Å; L64-W102 HydrophobicContact CD2-CB 4.36Å; L64-W102 HydrophobicContact CD2-CE3 4.43Å; W78-W102 HydrophobicContact CE3-CH2 4.49Å; W78-W102 HydrophobicContact CE3-CZ2 4.22Å; W78-W102 HydrophobicContact CH2-CH2 4.46Å; W78-W102 AromaticContact CH2-CZ2 3.47Å; W78-W102 HydrophobicContact CH2-CZ2 3.47Å; W78-W102 VanDerWaalsContact CH2-CZ2 3.47Å; W78-W102 AromaticContact CZ2-CZ2 3.95Å; W78-W102 HydrophobicContact CZ2-CZ2 3.95Å; W78-W102 HydrophobicContact CZ3-CH2 4.2Å; W78-W102 AromaticContact CZ3-CZ2 3.6Å; W78-W102 HydrophobicContact CZ3-CZ2 3.6Å; A85-W102 HydrophobicContact CB-CH2 3.3Å; A85-W102 HydrophobicContact CB-CZ2 4.22Å; A85-W102 HydrophobicContact CB-CZ3 3.87Å; W97-W102 HydrophobicContact CB-CE3 3.79Å; W97-W102 HydrophobicContact CB-CH2 4.41Å; W97-W102 HydrophobicContact CB-CZ3 3.54Å; W97-W102 HydrophobicContact CD2-CE3 4.37Å; W97-W102 HydrophobicContact CD2-CZ3 4.29Å; W97-W102 HydrophobicContact CE3-CE3 4.41Å; W97-W102 HydrophobicContact CG-CE3 4.14Å; W97-W102 AromaticContact CG-CZ3 3.76Å; W97-W102 HydrophobicContact CG-CZ3 3.76Å; R98-W102 PolarHBondContact O-N 3.19Å; R98-W102 VanDerWaalsContact O-N 3.12Å; T99-W102 HydrophobicContact CG2-CH2 4.08Å; T99-W102 HydrophobicContact CG2-CZ2 3.61Å; T99-W102 PolarHBondContact O-NE1 3.49Å
103C90.7Very high94.6Very high94 Ų9445.2 Ų45.264%0.63525%0.253SS*.SBendtrans-78.3-36.9-175.3-68.50000112.7C101C101-C103 HydrophobicContact CB-CB 4.35Å; C101-C103 VanDerWaalsContact CB-SG 3.55Å; C101-C103 PolarHBondContact O-N 3.06Å; C101-C103 VanDerWaalsContact O-N 3.08Å
104S92Very high94.6Very high69 Ų6943.6 Ų43.648%0.48325%0.251SS..SBendtrans-156.6158.6179.266.90000110.1H106S104-H106 PolarHBondContact O-N 2.54Å
105P95.4Very high94.6Very high32 Ų3243.6 Ų43.621%0.20825%0.251CS..EExtended strand (participates in β ladder)trans-51.1138.9165.1-29.137.7000111.6D66 I95 V96 W97D66-P105 HydrophobicContact CB-CG 3.77Å; D66-P105 VanDerWaalsContact OD1-CD 3.25Å; D66-P105 WeakPolarHBondContact OD1-CD 3.49Å; D66-P105 WeakPolarHBondContact OD1-CG 3.49Å; I95-P105 HydrophobicContact CG2-CB 3.59Å; I95-P105 HydrophobicContact CG2-CG 3.67Å; V96-P105 CarbonylContact O-C 3.54Å; V96-P105 WeakPolarHBondContact O-CA 3.13Å; W97-P105 HydrophobicContact CE3-CG 4.23Å; W97-P105 HydrophobicContact CH2-CG 3.94Å; W97-P105 HydrophobicContact CZ3-CG 3.75Å
106H94.3Very high94.6Very high35 Ų3547.4 Ų47.416%0.16227%0.271CS..EExtended strand (participates in β ladder)trans-71.1-44.7165178.531.7000110.7W84 V96 R98 S104W84-H106 AromaticContact CH2-CD2 3.54Å; W84-H106 AromaticContact CH2-NE2 3.74Å; W84-H106 HydrophobicContact CZ3-CB 3.93Å; W84-H106 AromaticContact CZ3-CD2 3.25Å; W84-H106 WeakPolarHBondContact CZ3-CD2 3.47Å; W84-H106 AromaticContact CZ3-CG 3.61Å; W84-H106 AromaticContact CZ3-NE2 3.96Å; V96-H106 WeakPolarHBondContact O-CB 3.5Å; V96-H106 PolarHBondContact O-N 2.83Å; R98-H106 HydrophobicContact CG-CB 4.24Å; R98-H106 PolarHBondContact NH2-CE1 3.1Å; R98-H106 PolarHBondContact NH2-ND1 3.4Å; R98-H106 VanDerWaalsContact NH2-ND1 3.11Å; S104-H106 PolarHBondContact O-N 2.54Å
107S94.7Very high94.6Very high15 Ų1550 Ų5011%0.10529%0.285CS..EExtended strand (participates in β ladder)trans-153.8158.1179.4560000110.5V96 Y109 N144V96-S107 WeakPolarHBondContact CB-OG 3.41Å; V96-S107 PolarHBondContact N-O 3.11Å; V96-S107 PolarHBondContact O-N 3.06Å; S107-Y109 PolarHBondContact OG-OH 3.07Å; S107-N144 WeakPolarHBondContact CB-OD1 3.44Å; S107-N144 PolarHBondContact OG-OD1 3.06Å; S107-N144 VanDerWaalsContact OG-OD1 3.06Å
108S95.1Very high94.7Very high62 Ų6250.1 Ų50.143%0.43429%0.286SS..EExtended strand (participates in β ladder)trans-141.2118.8176.6173.20000108L94L94-S108 CarbonylContact O-C 3.55Å; L94-S108 WeakPolarHBondContact O-CA 3.42Å
109Y94.5Very high94.8Very high29 Ų2949.3 Ų49.311%0.11429%0.29CS..EExtended strand (participates in β ladder)trans-99.2132177.6-52.4-82.1000109.4R93 L94 V96 S107 F139 N144R93-Y109 VanDerWaalsContact CA-O 3.28Å; R93-Y109 WeakPolarHBondContact CA-O 3.27Å; L94-Y109 HydrophobicContact CB-CD2 4.37Å; L94-Y109 HydrophobicContact CD2-CD2 4.23Å; L94-Y109 HydrophobicContact CG-CD2 4.48Å; L94-Y109 PolarHBondContact N-O 2.95Å; L94-Y109 WeakPolarHBondContact O-CD2 3.38Å; L94-Y109 PolarHBondContact O-N 3.36Å; V96-Y109 HydrophobicContact CG2-CE2 3.89Å; S107-Y109 PolarHBondContact OG-OH 3.07Å; Y109-F139 HydrophobicContact CD1-CD1 4.1Å; Y109-F139 HydrophobicContact CD1-CE1 4.12Å; Y109-F139 HydrophobicContact CD2-CD1 4.19Å; Y109-F139 HydrophobicContact CD2-CE1 4.27Å; Y109-F139 HydrophobicContact CE1-CD1 4.15Å; Y109-F139 HydrophobicContact CE2-CD1 4.23Å; Y109-F139 HydrophobicContact CG-CD1 4.11Å; Y109-F139 AromaticContact CG-CE1 3.92Å; Y109-F139 HydrophobicContact CG-CE1 3.92Å; Y109-N144 PolarHBondContact OH-OD1 3.25Å; Y109-N144 VanDerWaalsContact OH-OD1 3.06Å
110R94.1Very high95Very high173 Ų17349.9 Ų49.965%0.65329%0.292SS*.EExtended strand (participates in β ladder)trans-92.1116.3170-178.359.6154.8-83.53.4108.3
111L93.4Very high95.2Very high20 Ų2046.2 Ų46.211%0.10527%0.274CS..PPolyproline II helixtrans-101.2169-179.8-53.3-172.3000110.6H92 L94 S113 V115 S129 I137 F139H92-L111 WeakPolarHBondContact CB-O 3.41Å; H92-L111 PolarHBondContact O-N 3.04Å; L94-L111 HydrophobicContact CB-CD1 4.15Å; L111-S113 VanDerWaalsContact C-N 3.31Å; L111-V115 HydrophobicContact CD1-CG2 3.74Å; L111-V115 HydrophobicContact CG-CG2 4.49Å; L111-S129 WeakPolarHBondContact CD1-OG 3.41Å; L111-I137 HydrophobicContact CD2-CD1 4.16Å; L111-F139 HydrophobicContact CD1-CZ 4.11Å; L111-F139 HydrophobicContact CD2-CE1 4.12Å; L111-F139 HydrophobicContact CD2-CZ 3.76Å
112G92.9Very high95.6Very high70 Ų7049.9 Ų49.972%0.72230%0.297SS*.SBendtrans-74.9-18.9-176.200000114.3
113S96.4Very high95.6Very high20 Ų2055.3 Ų55.314%0.1433%0.327CS..SBendtrans-149.8172.9-172.2-171.50000111.1H92 L111 V115 D133H92-S113 WeakPolarHBondContact CB-O 3.35Å; H92-S113 VanDerWaalsContact CD2-C 3.48Å; L111-S113 VanDerWaalsContact C-N 3.31Å; S113-V115 PolarHBondContact O-N 3.38Å; S113-D133 VanDerWaalsContact CB-CG 3.49Å; S113-D133 WeakPolarHBondContact CB-OD2 3.33Å
114C97.4Very high95.8Very high28 Ų2851 Ų5119%0.18930%0.298CS..  trans-58.7134.9177.2-61.70000110.6H92 S131 C132H92-C114 PolarHBondContact CD2-N 3.03Å; C114-S131 WeakPolarHBondContact O-CA 3.1Å; C114-S131 WeakPolarHBondContact O-CB 3.07Å; C114-C132 PolarHBondContact O-N 2.93Å
115V98.2Very high95.9Very high0 Ų049.8 Ų49.80%029%0.292CS..EExtended strand (participates in β ladder)trans-87.9110.8176-173.20000108.6G89 L94 L111 S113G89-V115 PolarHBondContact O-N 3.27Å; L94-V115 HydrophobicContact CD1-CG1 4.28Å; L111-V115 HydrophobicContact CD1-CG2 3.74Å; L111-V115 HydrophobicContact CG-CG2 4.49Å; S113-V115 PolarHBondContact O-N 3.38Å
116I98.3Very high96Very high81 Ų8151.4 Ų51.442%0.41530%0.298SS..EExtended strand (participates in β ladder)trans-85.5-39.8-176.1-55.5165.4000110.1C130 C132I116-C130 PolarHBondContact N-O 2.93Å; I116-C132 HydrophobicContact CD1-CB 4.25Å; I116-C132 VanDerWaalsContact CD1-SG 3.53Å; I116-C132 VanDerWaalsContact CG1-SG 3.55Å
117D98.3Very high96.1Very high56 Ų5649.8 Ų49.830%0.29929%0.291SS..EExtended strand (participates in β ladder)trans-146.6159.9177.2-149.5-3.5000112.9K26 C75 S129 C130K26-D117 IonicContact NZ-OD1 2.56Å; K26-D117 PolarHBondContact NZ-OD1 2.88Å; K26-D117 IonicContact NZ-OD2 2.88Å; K26-D117 PolarHBondContact NZ-OD2 3.1Å; C75-D117 WeakPolarHBondContact CB-OD1 3.25Å; D117-S129 CarbonylContact O-C 3.59Å; D117-S129 VanDerWaalsContact O-CA 3.32Å; D117-S129 WeakPolarHBondContact O-CA 3.28Å; D117-C130 WeakPolarHBondContact CB-SG 3.49Å; D117-C130 PolarHBondContact N-O 2.75Å; D117-C130 PolarHBondContact N-SG 2.88Å; D117-C130 VanDerWaalsContact N-SG 3.42Å; D117-C130 PolarHBondContact O-N 2.74Å
118C98.1Very high96.2Very high3 Ų351.5 Ų51.52%0.0230%0.301CS..EExtended strand (participates in β ladder)trans-145.7149.6170.868.20000111.2A77 L94 L127 V128A77-C118 WeakPolarHBondContact CB-O 3.49Å; L94-C118 HydrophobicContact CD1-CB 3.76Å; C118-L127 HydrophobicContact CB-CD1 4.23Å; C118-V128 CarbonylContact C-O 3.55Å; C118-V128 WeakPolarHBondContact CA-O 3.36Å; C118-V128 WeakPolarHBondContact CB-O 3.17Å
119D98.3Very high96.3Very high94 Ų9448.6 Ų48.650%0.50328%0.28SS..EExtended strand (participates in β ladder)trans-151155.9174.5-161.113.6000112.3L127 V128D119-L127 WeakPolarHBondContact O-CD1 3.38Å; D119-V128 HydrophobicContact CB-CG1 4.28Å; D119-V128 PolarHBondContact N-O 3.18Å; D119-V128 WeakPolarHBondContact O-CG1 3.37Å; D119-V128 PolarHBondContact O-N 2.88Å
120F97.9Very high96.4Very high13 Ų1349.5 Ų49.56%0.05729%0.291CS..EExtended strand (participates in β ladder)trans-94.1146.1174.9-72.1-88.1000110.8A77 W84 A86 L126 L127 H141A77-F120 HydrophobicContact CB-CD2 4.07Å; A77-F120 HydrophobicContact CB-CE2 4.24Å; W84-F120 HydrophobicContact CB-CE1 3.88Å; W84-F120 HydrophobicContact CB-CZ 3.86Å; A86-F120 HydrophobicContact CB-CE2 3.74Å; A86-F120 HydrophobicContact CB-CZ 3.76Å; F120-L126 WeakPolarHBondContact CA-O 3.12Å; F120-L127 HydrophobicContact CD1-CB 4.22Å; F120-L127 HydrophobicContact CD1-CD1 4.29Å; F120-L127 HydrophobicContact CD2-CD1 4.33Å; F120-L127 HydrophobicContact CE1-CB 4.13Å; F120-L127 HydrophobicContact CE1-CD1 4.13Å; F120-L127 HydrophobicContact CE2-CD1 4.16Å; F120-L127 HydrophobicContact CG-CD1 4.4Å; F120-L127 HydrophobicContact CZ-CD1 4.07Å; F120-H141 AromaticContact CD1-CE1 3.94Å; F120-H141 AromaticContact CE1-CD2 3.98Å; F120-H141 AromaticContact CE1-CE1 3.87Å; F120-H141 AromaticContact CE1-NE2 3.77Å
121S97.2Very high96.4Very high27 Ų2741.7 Ų41.719%0.18926%0.262CS..  trans-60.6153.1168.3610000110.8D123 S124 A125 L126S121-D123 WeakPolarHBondContact CB-OD1 3.32Å; S121-D123 PolarHBondContact O-N 2.85Å; S121-D123 VanDerWaalsContact O-N 3.11Å; S121-D123 PolarHBondContact OG-OD1 2.62Å; S121-S124 WeakPolarHBondContact O-CA 3.48Å; S121-S124 PolarHBondContact O-N 2.92Å; S121-A125 PolarHBondContact OG-N 3.48Å; S121-L126 PolarHBondContact N-O 2.56Å; S121-L126 PolarHBondContact OG-N 2.89Å; S121-L126 PolarHBondContact OG-O 2.84Å
122P96.2Very high96.5Very high124 Ų12444.4 Ų44.481%0.80528%0.282SS*.THydrogen-bonded Turntrans-57.4-29.3-177.8-28.536000114.8S80 S124S80-P122 WeakPolarHBondContact CB-O 3.25Å; S80-P122 PolarHBondContact OG-O 3.1Å; P122-S124 VanDerWaalsContact C-N 3.32Å
123D95.3Very high96.5Very high116 Ų11644.6 Ų44.662%0.6227%0.267SS*.THydrogen-bonded Turntrans-86.20.7175.363.9-0.9000113.7S121 A125S121-D123 WeakPolarHBondContact CB-OD1 3.32Å; S121-D123 PolarHBondContact O-N 2.85Å; S121-D123 VanDerWaalsContact O-N 3.11Å; S121-D123 PolarHBondContact OG-OD1 2.62Å; D123-A125 PolarHBondContact O-N 3.18Å; D123-A125 WeakPolarHBondContact OD1-CB 3.33Å; D123-A125 PolarHBondContact OD1-N 2.97Å
124S94.9Very high96.3Very high4 Ų448.2 Ų48.23%0.02829%0.292CS..SBendtrans57.820.3-175.2-58.80000114.9S79 S80 N81 S121 P122 H141S79-S124 WeakPolarHBondContact CB-OG 3.25Å; S80-S124 PolarHBondContact N-OG 3.29Å; S80-S124 PolarHBondContact OG-OG 3.37Å; N81-S124 VanDerWaalsContact CG-CB 3.45Å; N81-S124 PolarHBondContact N-OG 2.97Å; N81-S124 WeakPolarHBondContact ND2-CB 3.39Å; S121-S124 WeakPolarHBondContact O-CA 3.48Å; S121-S124 PolarHBondContact O-N 2.92Å; P122-S124 VanDerWaalsContact C-N 3.32Å; S124-H141 PolarHBondContact O-CE1 3.42Å; S124-H141 VanDerWaalsContact O-CE1 3.22Å
125A94.1Very high96.1Very high44 Ų4449.8 Ų49.836%0.36430%0.297SS..SBendtrans-80.4-32.2177.900000112.2S121 D123 H141S121-A125 PolarHBondContact OG-N 3.48Å; D123-A125 PolarHBondContact O-N 3.18Å; D123-A125 WeakPolarHBondContact OD1-CB 3.33Å; D123-A125 PolarHBondContact OD1-N 2.97Å; A125-H141 PolarHBondContact O-CE1 3.41Å
126L95.8Very high95.9Very high65 Ų6551.1 Ų51.134%0.3431%0.308SS..  trans-122.9153.2-173.2-57.2176.4000110.9F120 S121 V138 L147F120-L126 WeakPolarHBondContact CA-O 3.12Å; S121-L126 PolarHBondContact N-O 2.56Å; S121-L126 PolarHBondContact OG-N 2.89Å; S121-L126 PolarHBondContact OG-O 2.84Å; L126-V138 HydrophobicContact CB-CG1 4.11Å; L126-V138 HydrophobicContact CD1-CG1 4.02Å; L126-V138 HydrophobicContact CD2-CG1 4.22Å; L126-V138 HydrophobicContact CG-CG1 4.36Å; L126-L147 HydrophobicContact CD2-CD1 3.3Å
127L97.1Very high95.7Very high1 Ų148.3 Ų48.31%0.00529%0.294CS..EExtended strand (participates in β ladder)trans-119.9137.3168.1170.863.1000107.2A86 L94 V96 C118 D119 F120 V138 F139 H141A86-L127 HydrophobicContact CB-CD1 3.67Å; A86-L127 HydrophobicContact CB-CD2 3.85Å; A86-L127 HydrophobicContact CB-CG 4.45Å; L94-L127 HydrophobicContact CD2-CD2 3.69Å; L94-L127 HydrophobicContact CD2-CG 4.16Å; L94-L127 HydrophobicContact CG-CD2 4.19Å; V96-L127 HydrophobicContact CG2-CD2 3.55Å; C118-L127 HydrophobicContact CB-CD1 4.23Å; D119-L127 WeakPolarHBondContact O-CD1 3.38Å; F120-L127 HydrophobicContact CD1-CB 4.22Å; F120-L127 HydrophobicContact CD1-CD1 4.29Å; F120-L127 HydrophobicContact CD2-CD1 4.33Å; F120-L127 HydrophobicContact CE1-CB 4.13Å; F120-L127 HydrophobicContact CE1-CD1 4.13Å; F120-L127 HydrophobicContact CE2-CD1 4.16Å; F120-L127 HydrophobicContact CG-CD1 4.4Å; F120-L127 HydrophobicContact CZ-CD1 4.07Å; L127-V138 CarbonylContact O-C 3.6Å; L127-V138 WeakPolarHBondContact O-CA 3.38Å; L127-F139 HydrophobicContact CB-CB 4.4Å; L127-F139 PolarHBondContact N-O 3.08Å; L127-F139 PolarHBondContact O-N 3.26Å; L127-H141 HydrophobicContact CB-CB 4.2Å; L127-H141 HydrophobicContact CD2-CB 4.33Å
128V96.9Very high95.6Very high52 Ų5247 Ų4732%0.31529%0.288SS..EExtended strand (participates in β ladder)trans-116.3144.3170.966.90000109.4C118 D119 A136 I137 V138C118-V128 CarbonylContact C-O 3.55Å; C118-V128 WeakPolarHBondContact CA-O 3.36Å; C118-V128 WeakPolarHBondContact CB-O 3.17Å; D119-V128 HydrophobicContact CB-CG1 4.28Å; D119-V128 PolarHBondContact N-O 3.18Å; D119-V128 WeakPolarHBondContact O-CG1 3.37Å; D119-V128 PolarHBondContact O-N 2.88Å; V128-A136 HydrophobicContact CG2-CB 4.42Å; V128-I137 CarbonylContact C-O 3.54Å; V128-I137 VanDerWaalsContact CA-O 3.31Å; V128-I137 WeakPolarHBondContact CA-O 3.28Å; V128-V138 HydrophobicContact CB-CG2 4.45Å; V128-V138 HydrophobicContact CG2-CG2 4.09Å
129S96.8Very high95.4Very high1 Ų147 Ų471%0.00729%0.288CS..EExtended strand (participates in β ladder)trans-121.8150.8165.669.20000110.3L111 D117 A136 I137 F139L111-S129 WeakPolarHBondContact CD1-OG 3.41Å; D117-S129 CarbonylContact O-C 3.59Å; D117-S129 VanDerWaalsContact O-CA 3.32Å; D117-S129 WeakPolarHBondContact O-CA 3.28Å; S129-A136 CarbonylContact O-C 3.52Å; S129-A136 VanDerWaalsContact O-CA 3.23Å; S129-A136 WeakPolarHBondContact O-CA 3.31Å; S129-I137 PolarHBondContact N-O 2.98Å; S129-I137 PolarHBondContact O-N 3.21Å; S129-F139 WeakPolarHBondContact OG-CE2 3.45Å
130C96.7Very high95.2Very high48 Ų4844.1 Ų44.132%0.32427%0.272SS..EExtended strand (participates in β ladder)trans-121.6150.4166.267.70000111.2I116 D117 M135I116-C130 PolarHBondContact N-O 2.93Å; D117-C130 WeakPolarHBondContact CB-SG 3.49Å; D117-C130 PolarHBondContact N-O 2.75Å; D117-C130 PolarHBondContact N-SG 2.88Å; D117-C130 VanDerWaalsContact N-SG 3.42Å; D117-C130 PolarHBondContact O-N 2.74Å; C130-M135 WeakPolarHBondContact CA-O 3.42Å
131S95.3Very high94.7Very high8 Ų843.5 Ų43.56%0.05627%0.269CS..EExtended strand (participates in β ladder)trans-135.8164.3-172.544.10000114C114 D133 S134 M135C114-S131 WeakPolarHBondContact O-CA 3.1Å; C114-S131 WeakPolarHBondContact O-CB 3.07Å; S131-D133 VanDerWaalsContact CB-OD1 3.22Å; S131-D133 WeakPolarHBondContact CB-OD1 3.1Å; S131-D133 PolarHBondContact O-N 2.84Å; S131-D133 VanDerWaalsContact O-N 3.15Å; S131-D133 PolarHBondContact OG-OD1 3.01Å; S131-S134 PolarHBondContact O-N 2.89Å; S131-M135 PolarHBondContact N-O 3.05Å; S131-M135 PolarHBondContact OG-O 2.82Å
132C93.8Very high94.2Very high78 Ų7845.5 Ų45.553%0.52728%0.28SS..THydrogen-bonded Turntrans-64.4-14.7-178.3-63.40000114.4C114 I116 S134C114-C132 PolarHBondContact O-N 2.93Å; I116-C132 HydrophobicContact CD1-CB 4.25Å; I116-C132 VanDerWaalsContact CD1-SG 3.53Å; I116-C132 VanDerWaalsContact CG1-SG 3.55Å; C132-S134 PolarHBondContact O-N 3.42Å
133D93Very high93.6Very high74 Ų7444.3 Ų44.340%0.39627%0.267SS..THydrogen-bonded Turntrans-87.319.6176.361.4-4.9000113S113 S131 M135S113-D133 VanDerWaalsContact CB-CG 3.49Å; S113-D133 WeakPolarHBondContact CB-OD2 3.33Å; S131-D133 VanDerWaalsContact CB-OD1 3.22Å; S131-D133 WeakPolarHBondContact CB-OD1 3.1Å; S131-D133 PolarHBondContact O-N 2.84Å; S131-D133 VanDerWaalsContact O-N 3.15Å; S131-D133 PolarHBondContact OG-OD1 3.01Å; D133-M135 PolarHBondContact O-N 3.5Å; D133-M135 WeakPolarHBondContact OD1-CB 3.37Å; D133-M135 PolarHBondContact OD1-N 3.49Å
134S92.4Very high92.7Very high95 Ų9542 Ų4266%0.66426%0.255SS*.SBendtrans64.510-178.1-53.40000114.8S131 C132S131-S134 PolarHBondContact O-N 2.89Å; C132-S134 PolarHBondContact O-N 3.42Å
135M92.7Very high91.4Very high62 Ų6249.3 Ų49.331%0.30528%0.283SS..  trans-87.7142.8179.3-65.4-66.6-139.800111.8C130 S131 D133 T149 P151C130-M135 WeakPolarHBondContact CA-O 3.42Å; S131-M135 PolarHBondContact N-O 3.05Å; S131-M135 PolarHBondContact OG-O 2.82Å; D133-M135 PolarHBondContact O-N 3.5Å; D133-M135 WeakPolarHBondContact OD1-CB 3.37Å; D133-M135 PolarHBondContact OD1-N 3.49Å; M135-T149 HydrophobicContact CB-CG2 4.46Å; M135-T149 HydrophobicContact CE-CG2 3.51Å; M135-T149 HydrophobicContact CG-CG2 4.32Å; M135-T149 HydrophobicContact SD-CG2 3.61Å; M135-P151 HydrophobicContact SD-CB 4.38Å
136A94.8Very high90.2Very high28 Ų2851.1 Ų51.123%0.23129%0.291CS..EExtended strand (participates in β ladder)trans-115.9130.6159.900000109.5V128 S129 L150V128-A136 HydrophobicContact CG2-CB 4.42Å; S129-A136 CarbonylContact O-C 3.52Å; S129-A136 VanDerWaalsContact O-CA 3.23Å; S129-A136 WeakPolarHBondContact O-CA 3.31Å; A136-L150 HydrophobicContact CB-CB 4.4Å; A136-L150 PolarHBondContact N-O 2.77Å; A136-L150 WeakPolarHBondContact O-CB 3.48Å; A136-L150 PolarHBondContact O-N 3.18Å
137I94.6Very high89.2Confident21 Ų2152.2 Ų52.211%0.10830%0.297CS..EExtended strand (participates in β ladder)trans-120.6129.5-177.7-55.5173.9000108.7L111 V128 S129 F139 P146 V148 T149L111-I137 HydrophobicContact CD2-CD1 4.16Å; V128-I137 CarbonylContact C-O 3.54Å; V128-I137 VanDerWaalsContact CA-O 3.31Å; V128-I137 WeakPolarHBondContact CA-O 3.28Å; S129-I137 PolarHBondContact N-O 2.98Å; S129-I137 PolarHBondContact O-N 3.21Å; I137-F139 HydrophobicContact CB-CE2 3.63Å; I137-F139 HydrophobicContact CB-CZ 3.65Å; I137-F139 HydrophobicContact CG2-CD1 4.41Å; I137-F139 HydrophobicContact CG2-CD2 4.22Å; I137-F139 HydrophobicContact CG2-CE1 3.78Å; I137-F139 HydrophobicContact CG2-CE2 3.55Å; I137-F139 HydrophobicContact CG2-CZ 3.29Å; I137-F139 WeakPolarHBondContact O-CD2 3.22Å; I137-F139 WeakPolarHBondContact O-CE2 3.44Å; I137-P146 HydrophobicContact CG2-CB 4.43Å; I137-V148 WeakPolarHBondContact CA-O 3.48Å; I137-T149 HydrophobicContact CG1-CG2 4.04Å
138V95.5Very high88.1Confident30 Ų3055.8 Ų55.818%0.18232%0.318CS..EExtended strand (participates in β ladder)trans-100.2134.6176.2-177.80000109.1L126 L127 V128 L147 V148L126-V138 HydrophobicContact CB-CG1 4.11Å; L126-V138 HydrophobicContact CD1-CG1 4.02Å; L126-V138 HydrophobicContact CD2-CG1 4.22Å; L126-V138 HydrophobicContact CG-CG1 4.36Å; L127-V138 CarbonylContact O-C 3.6Å; L127-V138 WeakPolarHBondContact O-CA 3.38Å; V128-V138 HydrophobicContact CB-CG2 4.45Å; V128-V138 HydrophobicContact CG2-CG2 4.09Å; V138-L147 HydrophobicContact CG1-CD1 4.27Å; V138-L147 WeakPolarHBondContact O-CB 3.46Å; V138-L147 PolarHBondContact O-N 3.3Å; V138-V148 PolarHBondContact N-O 3.46Å; V138-V148 PolarHBondContact O-N 3.04Å
139F95.2Very high87Confident3 Ų356.9 Ų56.91%0.01333%0.325CS..EExtended strand (participates in β ladder)trans-122.9136.1-175.7-55.8-96.6000111L94 Y109 L111 L127 S129 I137 H141 P146L94-F139 HydrophobicContact CD2-CD2 3.75Å; L94-F139 HydrophobicContact CD2-CE2 3.49Å; L94-F139 VanDerWaalsContact CD2-CE2 3.49Å; L94-F139 HydrophobicContact CD2-CG 4.38Å; L94-F139 HydrophobicContact CD2-CZ 3.91Å; Y109-F139 HydrophobicContact CD1-CD1 4.1Å; Y109-F139 HydrophobicContact CD1-CE1 4.12Å; Y109-F139 HydrophobicContact CD2-CD1 4.19Å; Y109-F139 HydrophobicContact CD2-CE1 4.27Å; Y109-F139 HydrophobicContact CE1-CD1 4.15Å; Y109-F139 HydrophobicContact CE2-CD1 4.23Å; Y109-F139 HydrophobicContact CG-CD1 4.11Å; Y109-F139 AromaticContact CG-CE1 3.92Å; Y109-F139 HydrophobicContact CG-CE1 3.92Å; L111-F139 HydrophobicContact CD1-CZ 4.11Å; L111-F139 HydrophobicContact CD2-CE1 4.12Å; L111-F139 HydrophobicContact CD2-CZ 3.76Å; L127-F139 HydrophobicContact CB-CB 4.4Å; L127-F139 PolarHBondContact N-O 3.08Å; L127-F139 PolarHBondContact O-N 3.26Å; S129-F139 WeakPolarHBondContact OG-CE2 3.45Å; I137-F139 HydrophobicContact CB-CE2 3.63Å; I137-F139 HydrophobicContact CB-CZ 3.65Å; I137-F139 HydrophobicContact CG2-CD1 4.41Å; I137-F139 HydrophobicContact CG2-CD2 4.22Å; I137-F139 HydrophobicContact CG2-CE1 3.78Å; I137-F139 HydrophobicContact CG2-CE2 3.55Å; I137-F139 HydrophobicContact CG2-CZ 3.29Å; I137-F139 WeakPolarHBondContact O-CD2 3.22Å; I137-F139 WeakPolarHBondContact O-CE2 3.44Å; F139-H141 VanDerWaalsContact C-N 3.34Å; F139-H141 PolarHBondContact O-N 2.8Å; F139-P146 HydrophobicContact CD1-CB 3.98Å; F139-P146 HydrophobicContact CE1-CB 4.03Å
140D93.4Very high85.5Confident32 Ų3261 Ų6117%0.17135%0.346CS..EExtended strand (participates in β ladder)trans-80.989.2154.1-173-22.9000107.6V142 N143 N144 Y145 L147D140-V142 PolarHBondContact O-N 3.21Å; D140-V142 PolarHBondContact OD1-N 3.15Å; D140-V142 VanDerWaalsContact OD1-N 3.07Å; D140-N143 PolarHBondContact OD1-N 2.91Å; D140-N143 PolarHBondContact OD1-ND2 3.37Å; D140-N143 WeakPolarHBondContact OD2-CB 3.47Å; D140-N143 PolarHBondContact OD2-ND2 2.51Å; D140-N144 WeakPolarHBondContact O-CA 3.23Å; D140-N144 PolarHBondContact O-N 3.36Å; D140-Y145 PolarHBondContact N-O 2.95Å; D140-Y145 PolarHBondContact O-N 2.89Å; D140-L147 HydrophobicContact CB-CD1 3.85Å; D140-L147 HydrophobicContact CB-CD2 4.39Å; D140-L147 HydrophobicContact CB-CG 3.99Å
141H87.8Confident83.7Confident0 Ų065.9 Ų65.90%038%0.378CS..THydrogen-bonded Turntrans-72.5-13.5-179.366.6-80.6000113W84 V96 F120 S124 A125 L127 F139W84-H141 AromaticContact CD1-CD2 3.85Å; W84-H141 AromaticContact CD1-NE2 3.24Å; W84-H141 AromaticContact CD2-CD2 3.99Å; W84-H141 AromaticContact CG-CD2 3.84Å; W84-H141 AromaticContact CG-NE2 3.66Å; W84-H141 AromaticContact NE1-NE2 3.53Å; V96-H141 HydrophobicContact CG1-CB 4.3Å; V96-H141 HydrophobicContact CG2-CB 4.21Å; F120-H141 AromaticContact CD1-CE1 3.94Å; F120-H141 AromaticContact CE1-CD2 3.98Å; F120-H141 AromaticContact CE1-CE1 3.87Å; F120-H141 AromaticContact CE1-NE2 3.77Å; S124-H141 PolarHBondContact O-CE1 3.42Å; S124-H141 VanDerWaalsContact O-CE1 3.22Å; A125-H141 PolarHBondContact O-CE1 3.41Å; L127-H141 HydrophobicContact CB-CB 4.2Å; L127-H141 HydrophobicContact CD2-CB 4.33Å; F139-H141 VanDerWaalsContact C-N 3.34Å; F139-H141 PolarHBondContact O-N 2.8Å
142V85.9Confident83.1Confident69 Ų6968.8 Ų68.842%0.41839%0.394SS..THydrogen-bonded Turntrans-83-42.1178.4179.80000110W84 D140W84-V142 HydrophobicContact CZ2-CG2 4.38Å; D140-V142 PolarHBondContact O-N 3.21Å; D140-V142 PolarHBondContact OD1-N 3.15Å; D140-V142 VanDerWaalsContact OD1-N 3.07Å
143N83.7Confident82.6Confident100 Ų10068.3 Ų68.354%0.53539%0.387SS..THydrogen-bonded Turntrans-96.70.7179.7-60.6-57.7000113.5D140 Y145D140-N143 PolarHBondContact OD1-N 2.91Å; D140-N143 PolarHBondContact OD1-ND2 3.37Å; D140-N143 WeakPolarHBondContact OD2-CB 3.47Å; D140-N143 PolarHBondContact OD2-ND2 2.51Å; N143-Y145 HydrophobicContact CB-CD2 3.88Å; N143-Y145 HydrophobicContact CB-CE2 4.21Å; N143-Y145 WeakPolarHBondContact O-CD2 3.4Å; N143-Y145 WeakPolarHBondContact O-CE2 3.42Å
144N76.5Confident82Confident67 Ų6768 Ų6836%0.35839%0.387SS..THydrogen-bonded Turntrans65.136.9178.4-81.3-27.6000116.2S107 Y109 D140S107-N144 WeakPolarHBondContact CB-OD1 3.44Å; S107-N144 PolarHBondContact OG-OD1 3.06Å; S107-N144 VanDerWaalsContact OG-OD1 3.06Å; Y109-N144 PolarHBondContact OH-OD1 3.25Å; Y109-N144 VanDerWaalsContact OH-OD1 3.06Å; D140-N144 WeakPolarHBondContact O-CA 3.23Å; D140-N144 PolarHBondContact O-N 3.36Å
145Y67.2Low81.4Confident157 Ų15766.4 Ų66.462%0.61637%0.37SS*.EExtended strand (participates in β ladder)trans-119.4132.6177.6-65.5-76.9000112.4D140 N143 L147D140-Y145 PolarHBondContact N-O 2.95Å; D140-Y145 PolarHBondContact O-N 2.89Å; N143-Y145 HydrophobicContact CB-CD2 3.88Å; N143-Y145 HydrophobicContact CB-CE2 4.21Å; N143-Y145 WeakPolarHBondContact O-CD2 3.4Å; N143-Y145 WeakPolarHBondContact O-CE2 3.42Å; Y145-L147 PolarHBondContact O-N 3.22Å
146P70Confident80.7Confident82 Ų8266.7 Ų66.753%0.53237%0.374SS..EExtended strand (participates in β ladder)trans-67.1126.4159.729.3-30.7000108.1I137 F139I137-P146 HydrophobicContact CG2-CB 4.43Å; F139-P146 HydrophobicContact CD1-CB 3.98Å; F139-P146 HydrophobicContact CE1-CB 4.03Å
147L74Confident79.7Confident89 Ų8969.3 Ų69.347%0.46638%0.384SS..EExtended strand (participates in β ladder)trans-87.9-52.4-177-77.1162.6000111.3L126 V138 D140 Y145L126-L147 HydrophobicContact CD2-CD1 3.3Å; V138-L147 HydrophobicContact CG1-CD1 4.27Å; V138-L147 WeakPolarHBondContact O-CB 3.46Å; V138-L147 PolarHBondContact O-N 3.3Å; D140-L147 HydrophobicContact CB-CD1 3.85Å; D140-L147 HydrophobicContact CB-CD2 4.39Å; D140-L147 HydrophobicContact CB-CG 3.99Å; Y145-L147 PolarHBondContact O-N 3.22Å
148V74.2Confident78.7Confident76 Ų7672.7 Ų72.746%0.46140%0.403SS..EExtended strand (participates in β ladder)trans-151.2136.4-171179.40000109.7I137 V138 L150I137-V148 WeakPolarHBondContact CA-O 3.48Å; V138-V148 PolarHBondContact N-O 3.46Å; V138-V148 PolarHBondContact O-N 3.04Å; V148-L150 HydrophobicContact CG1-CD2 3.76Å; V148-L150 HydrophobicContact CG1-CG 4.22Å
149T73Confident77.4Confident74 Ų7476 Ų7645%0.45442%0.421SS..EExtended strand (participates in β ladder)trans-100.1124.6165.2-56.40000108.6M135 I137M135-T149 HydrophobicContact CB-CG2 4.46Å; M135-T149 HydrophobicContact CE-CG2 3.51Å; M135-T149 HydrophobicContact CG-CG2 4.32Å; M135-T149 HydrophobicContact SD-CG2 3.61Å; I137-T149 HydrophobicContact CG1-CG2 4.04Å
150L65.3Low75.9Confident87 Ų8782.1 Ų82.146%0.45545%0.454SS..EExtended strand (participates in β ladder)trans-102.9125.5175.8-59.9174.2000108.6A136 V148A136-L150 HydrophobicContact CB-CB 4.4Å; A136-L150 PolarHBondContact N-O 2.77Å; A136-L150 WeakPolarHBondContact O-CB 3.48Å; A136-L150 PolarHBondContact O-N 3.18Å; V148-L150 HydrophobicContact CG1-CD2 3.76Å; V148-L150 HydrophobicContact CG1-CG 4.22Å
151P59.6Low74.3Confident152 Ų15286.6 Ų86.699%0.98748%0.48SS*.  trans-780175.133.6-34.7000113.7M135M135-P151 HydrophobicContact SD-CB 4.38Å

Retrieved 151 of 151 residues in 185.1 ms (Link to these results)

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