A0A077Z5E0_TRITR Loading...

Thrombospondin-like N-terminal domain-containing protein

AlphaFold DB , UniProt , Accession A0A077Z5E0, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 230 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
1M30.8Very low63.9Low238 Ų23882.4 Ų82.4100%1.17245%0.445SS*.  0121.20-71.9-174.2-93.800106.1N3M1-N3 PolarHBondContact O-N 3.16Å
2A33.5Very low66.1Low84 Ų8486.7 Ų86.769%0.69446%0.456SS*.  trans-53.6126-177.900000108.7D4A2-D4 PolarHBondContact O-N 2.95Å
3N43.7Very low68.1Low100 Ų10080.3 Ų80.354%0.53542%0.424SS..  trans-81.571.2-177.5-147.9-3.1000106.8M1 E5 G196 G197M1-N3 PolarHBondContact O-N 3.16Å; N3-E5 PolarHBondContact O-N 2.73Å; N3-G196 VanDerWaalsContact CG-C 3.47Å; N3-G196 WeakPolarHBondContact ND2-CA 3.48Å; N3-G196 PolarHBondContact ND2-O 2.88Å; N3-G196 WeakPolarHBondContact OD1-CA 3.5Å; N3-G197 PolarHBondContact ND2-N 3.14Å
4D47.7Very low69.8Low126 Ų12675.6 Ų75.667%0.67440%0.399SS*.  trans-68104.3-178.6-67.9-16.2000107.2A2 V6A2-D4 PolarHBondContact O-N 2.95Å; D4-V6 PolarHBondContact O-N 2.97Å
5E55.1Low71.1Confident91 Ų9179.6 Ų79.643%0.42541%0.412SS..  trans-58.9110.5171.7-71.2-175.9148.300108N3 E7N3-E5 PolarHBondContact O-N 2.73Å; E5-E7 PolarHBondContact O-N 2.77Å
6V68.4Low72Confident65 Ų6580.4 Ų80.439%0.39443%0.434SS..  trans-84.696.7175-174.50000108.2D4 I8 V194D4-V6 PolarHBondContact O-N 2.97Å; V6-I8 HydrophobicContact CG1-CD1 3.91Å; V6-I8 HydrophobicContact CG1-CG1 3.73Å; V6-V194 HydrophobicContact CB-CB 4.35Å; V6-V194 HydrophobicContact CB-CG2 3.76Å; V6-V194 HydrophobicContact CG2-CG2 4.44Å; V6-V194 WeakPolarHBondContact O-CG2 3.19Å; V6-V194 PolarHBondContact O-N 3.31Å
7E75.4Confident73.1Confident115 Ų11583.2 Ų83.254%0.53746%0.457SS..EExtended strand (participates in β ladder)trans-80.9125167.6-172.1176-179.500109.9E5 R189 D191 K192 V193E5-E7 PolarHBondContact O-N 2.77Å; E7-R189 IonicContact OE1-NH1 3.4Å; E7-D191 HydrophobicContact CG-CB 4.32Å; E7-K192 CarbonylContact C-O 3.58Å; E7-K192 WeakPolarHBondContact CA-O 3.36Å; E7-V193 HydrophobicContact CG-CG2 4.19Å
8I81.8Confident74.1Confident26 Ų2681.7 Ų81.713%0.13345%0.448CS..EExtended strand (participates in β ladder)trans-124.5110.5179.9-50.1-175.7000108.7V6 L10 H49 D191 K192V6-I8 HydrophobicContact CG1-CD1 3.91Å; V6-I8 HydrophobicContact CG1-CG1 3.73Å; I8-L10 HydrophobicContact CG2-CD2 3.97Å; I8-L10 PolarHBondContact O-N 3.19Å; I8-H49 WeakPolarHBondContact CD1-O 3.43Å; I8-H49 HydrophobicContact CG2-CB 4.21Å; I8-H49 WeakPolarHBondContact CG2-O 3.28Å; I8-D191 WeakPolarHBondContact O-CA 3.31Å; I8-K192 HydrophobicContact CB-CD 4.2Å; I8-K192 HydrophobicContact CD1-CD 3.83Å; I8-K192 VanDerWaalsContact CD1-NZ 3.32Å; I8-K192 HydrophobicContact CG1-CD 4.05Å; I8-K192 PolarHBondContact N-O 3.21Å; I8-K192 PolarHBondContact O-N 3.33Å
9D87.2Confident75.1Confident50 Ų5079.5 Ų79.527%0.26744%0.436SS..EExtended strand (participates in β ladder)trans-77.3110.9170.8175.14.1000110.3L11 K12 D191D9-L11 VanDerWaalsContact C-N 3.35Å; D9-L11 WeakPolarHBondContact OD1-CA 3.31Å; D9-L11 WeakPolarHBondContact OD1-CB 3.29Å; D9-L11 PolarHBondContact OD1-N 3.4Å; D9-K12 HydrophobicContact CB-CD 4.1Å; D9-K12 HydrophobicContact CB-CG 4.12Å; D9-K12 WeakPolarHBondContact O-CB 3.35Å; D9-K12 WeakPolarHBondContact OD2-CG 3.49Å; D9-D191 WeakPolarHBondContact CA-OD1 3.24Å
10L90.4Very high76Confident1 Ų181.5 Ų81.51%0.00545%0.453CS..G310 helixtrans-77.9-19.3179.3-56.4-172.5000112.5I8 K12 A13 H49 M50 F75 L170 I172 I190I8-L10 HydrophobicContact CG2-CD2 3.97Å; I8-L10 PolarHBondContact O-N 3.19Å; L10-K12 PolarHBondContact O-N 2.8Å; L10-A13 WeakPolarHBondContact O-CB 3.46Å; L10-A13 PolarHBondContact O-N 3.09Å; L10-H49 HydrophobicContact CD2-CB 3.96Å; L10-M50 HydrophobicContact CD1-CE 3.48Å; L10-M50 VanDerWaalsContact CD1-CE 3.48Å; L10-M50 HydrophobicContact CD2-CE 3.51Å; L10-M50 HydrophobicContact CG-CE 4.16Å; L10-F75 HydrophobicContact CD1-CB 4.48Å; L10-F75 HydrophobicContact CD1-CD1 4.27Å; L10-F75 HydrophobicContact CD1-CD2 3.83Å; L10-F75 HydrophobicContact CD1-CE2 4.11Å; L10-F75 HydrophobicContact CD1-CG 3.92Å; L10-F75 HydrophobicContact CD1-CZ 4.44Å; L10-L170 HydrophobicContact CD1-CD1 4.48Å; L10-L170 HydrophobicContact CD2-CD2 4.17Å; L10-I172 HydrophobicContact CB-CD1 4.08Å; L10-I190 HydrophobicContact CB-CB 4.2Å; L10-I190 HydrophobicContact CB-CG2 4.15Å; L10-I190 WeakPolarHBondContact CB-O 3.15Å; L10-I190 HydrophobicContact CD1-CG2 3.77Å; L10-I190 HydrophobicContact CG-CG2 4.22Å; L10-I190 PolarHBondContact N-O 3.27Å
11L89.4Confident76.9Confident10 Ų1080.1 Ų80.15%0.05245%0.445CS..G310 helixtrans-70.2-13.3174.6-66-177.3000112.3D9 A13 V14 F34 F36 I172 L187 V188 I190D9-L11 VanDerWaalsContact C-N 3.35Å; D9-L11 WeakPolarHBondContact OD1-CA 3.31Å; D9-L11 WeakPolarHBondContact OD1-CB 3.29Å; D9-L11 PolarHBondContact OD1-N 3.4Å; L11-A13 PolarHBondContact O-N 3Å; L11-A13 VanDerWaalsContact O-N 3.13Å; L11-V14 HydrophobicContact CD2-CG2 4.36Å; L11-V14 VanDerWaalsContact O-CB 3.3Å; L11-V14 WeakPolarHBondContact O-CB 3.44Å; L11-V14 WeakPolarHBondContact O-CG2 3.3Å; L11-V14 PolarHBondContact O-N 2.83Å; L11-F34 HydrophobicContact CB-CD2 4.46Å; L11-F36 HydrophobicContact CD2-CZ 4.49Å; L11-I172 HydrophobicContact CD2-CG2 4.09Å; L11-L187 HydrophobicContact CD1-CB 4.3Å; L11-L187 HydrophobicContact CD2-CB 4.15Å; L11-L187 HydrophobicContact CD2-CD1 4.46Å; L11-V188 VanDerWaalsContact CD1-O 3.31Å; L11-V188 WeakPolarHBondContact CD1-O 3.45Å; L11-I190 HydrophobicContact CD2-CD1 4.34Å; L11-I190 HydrophobicContact CD2-CG1 4.33Å; L11-I190 HydrophobicContact CG-CG1 4.49Å
12K89.8Confident80Confident134 Ų13469.3 Ų69.358%0.58339%0.392SS*.G310 helixtrans-61.5-13.9165.7-67.1179.2-179.71730113.9D9 L10 K15D9-K12 HydrophobicContact CB-CD 4.1Å; D9-K12 HydrophobicContact CB-CG 4.12Å; D9-K12 WeakPolarHBondContact O-CB 3.35Å; D9-K12 WeakPolarHBondContact OD2-CG 3.49Å; L10-K12 PolarHBondContact O-N 2.8Å; K12-K15 VanDerWaalsContact O-CE 3.29Å; K12-K15 WeakPolarHBondContact O-CE 3.44Å
13A91.6Very high82.8Confident4 Ų469 Ų693%0.03337%0.373CS..G310 helixtrans-69.3-25.7169.700000112L10 L11 K15 V42 V44 L170 I172L10-A13 WeakPolarHBondContact O-CB 3.46Å; L10-A13 PolarHBondContact O-N 3.09Å; L11-A13 PolarHBondContact O-N 3Å; L11-A13 VanDerWaalsContact O-N 3.13Å; A13-K15 PolarHBondContact O-N 2.81Å; A13-V42 HydrophobicContact CB-CG1 4.12Å; A13-V44 HydrophobicContact CB-CG1 4.34Å; A13-V44 HydrophobicContact CB-CG2 3.77Å; A13-L170 HydrophobicContact CB-CD2 4.28Å; A13-I172 HydrophobicContact CB-CD1 4.47Å; A13-I172 HydrophobicContact CB-CG1 4.06Å
14V92Very high85.1Confident14 Ų1471.7 Ų71.79%0.08538%0.382CS..  trans-77.1105.1174.4-168.40000108.3L11 L18 I22 F34 F36 V42L11-V14 HydrophobicContact CD2-CG2 4.36Å; L11-V14 VanDerWaalsContact O-CB 3.3Å; L11-V14 WeakPolarHBondContact O-CB 3.44Å; L11-V14 WeakPolarHBondContact O-CG2 3.3Å; L11-V14 PolarHBondContact O-N 2.83Å; V14-L18 HydrophobicContact CG1-CD2 3.7Å; V14-I22 HydrophobicContact CG1-CG2 4.14Å; V14-F34 HydrophobicContact CB-CD2 4.06Å; V14-F34 HydrophobicContact CB-CE1 4.4Å; V14-F34 HydrophobicContact CB-CE2 3.92Å; V14-F34 HydrophobicContact CB-CG 4.35Å; V14-F34 HydrophobicContact CB-CZ 4.1Å; V14-F34 HydrophobicContact CG1-CD1 3.73Å; V14-F34 HydrophobicContact CG1-CD2 4.11Å; V14-F34 HydrophobicContact CG1-CE1 3.72Å; V14-F34 HydrophobicContact CG1-CE2 4.11Å; V14-F34 HydrophobicContact CG1-CG 3.92Å; V14-F34 HydrophobicContact CG1-CZ 3.92Å; V14-F34 HydrophobicContact CG2-CD2 4.15Å; V14-F34 HydrophobicContact CG2-CE2 4.44Å; V14-F34 HydrophobicContact CG2-CG 4.45Å; V14-F36 HydrophobicContact CG2-CE1 4.35Å; V14-F36 HydrophobicContact CG2-CZ 3.9Å; V14-V42 HydrophobicContact CG2-CG1 4.37Å; V14-V42 HydrophobicContact CG2-CG2 4.27Å
15K89.6Confident87Confident136 Ų13666.8 Ų66.859%0.59136%0.359SS*.  trans-121.2152.5-176.4-66.5-177.4-179178.10111K12 A13 P17K12-K15 VanDerWaalsContact O-CE 3.29Å; K12-K15 WeakPolarHBondContact O-CE 3.44Å; A13-K15 PolarHBondContact O-N 2.81Å; K15-P17 CarbonylContact O-C 3.46Å
16A86.3Confident88.4Confident92 Ų9271 Ų7176%0.7638%0.376SS*.SBendtrans-73.7148.5171.300000111.1
17P89.9Confident89Confident128 Ų12868.2 Ų68.283%0.83136%0.361SS*.SBendcis-67.1138-729.7-34.1000111.1K15K15-P17 CarbonylContact O-C 3.46Å
18L91.4Very high89.4Confident56 Ų5664.8 Ų64.829%0.29335%0.345SS..PPolyproline II helixtrans-68145-179.5-62.2179.5000109.9V14 I22 Q24 F34V14-L18 HydrophobicContact CG1-CD2 3.7Å; L18-I22 HydrophobicContact CD2-CG2 4.43Å; L18-Q24 HydrophobicContact CD1-CG 4.08Å; L18-F34 HydrophobicContact CD1-CE1 4.38Å; L18-F34 HydrophobicContact CD2-CD1 4.47Å; L18-F34 HydrophobicContact CD2-CE1 3.98Å
19D92.6Very high89.5Confident41 Ų4169.6 Ų69.622%0.21937%0.367CS..PPolyproline II helixtrans-54141.8164.8-178.1-85.4000109.5N21 I22D19-N21 PolarHBondContact O-N 3.07Å; D19-N21 VanDerWaalsContact OD1-CB 3.31Å; D19-N21 WeakPolarHBondContact OD1-CB 3.43Å; D19-N21 PolarHBondContact OD1-N 3.45Å; D19-N21 PolarHBondContact OD1-ND2 3.02Å; D19-N21 VanDerWaalsContact OD1-ND2 3.11Å; D19-I22 HydrophobicContact CB-CB 4.42Å; D19-I22 HydrophobicContact CB-CD1 3.67Å; D19-I22 HydrophobicContact CB-CG1 3.92Å; D19-I22 PolarHBondContact O-N 3.18Å
20P94.1Very high89.2Confident118 Ų11869.7 Ų69.777%0.76638%0.379SS*.THydrogen-bonded Turntrans-56.6-24.6-178.6-26.835.2000114.8I22P20-I22 VanDerWaalsContact C-N 3.3Å
21N94.7Very high88.9Confident53 Ų5373.4 Ų73.428%0.28340%0.399SS..THydrogen-bonded Turntrans-93.613.1178.8-50.5-66.9000112D19 Q37 P38 G39 A40D19-N21 PolarHBondContact O-N 3.07Å; D19-N21 VanDerWaalsContact OD1-CB 3.31Å; D19-N21 WeakPolarHBondContact OD1-CB 3.43Å; D19-N21 PolarHBondContact OD1-N 3.45Å; D19-N21 PolarHBondContact OD1-ND2 3.02Å; D19-N21 VanDerWaalsContact OD1-ND2 3.11Å; N21-Q37 HydrophobicContact CB-CB 4.08Å; N21-Q37 WeakPolarHBondContact O-CB 3.35Å; N21-Q37 PolarHBondContact O-N 2.71Å; N21-P38 PolarHBondContact OD1-O 3.35Å; N21-G39 PolarHBondContact ND2-O 2.92Å; N21-A40 HydrophobicContact CB-CB 4.04Å
22I94.4Very high88.7Confident12 Ų1278.4 Ų78.46%0.06243%0.432CS..EExtended strand (participates in β ladder)trans-120.3128.1175.4-57.6174000109.2V14 L18 D19 P20 F34 G35 F36 A40 V42V14-I22 HydrophobicContact CG1-CG2 4.14Å; L18-I22 HydrophobicContact CD2-CG2 4.43Å; D19-I22 HydrophobicContact CB-CB 4.42Å; D19-I22 HydrophobicContact CB-CD1 3.67Å; D19-I22 HydrophobicContact CB-CG1 3.92Å; D19-I22 PolarHBondContact O-N 3.18Å; P20-I22 VanDerWaalsContact C-N 3.3Å; I22-F34 HydrophobicContact CG2-CB 4.33Å; I22-F34 HydrophobicContact CG2-CD1 4.13Å; I22-G35 VanDerWaalsContact CA-O 3.31Å; I22-G35 WeakPolarHBondContact CA-O 3.36Å; I22-F36 HydrophobicContact CD1-CD1 4.13Å; I22-F36 HydrophobicContact CD1-CE1 3.98Å; I22-F36 HydrophobicContact CG1-CD1 4Å; I22-F36 HydrophobicContact CG1-CE1 4.28Å; I22-A40 HydrophobicContact CD1-CB 4.33Å; I22-A40 HydrophobicContact CG1-CB 3.72Å; I22-V42 HydrophobicContact CD1-CG2 3.21Å
23Y92.8Very high88.7Confident78 Ų7872.2 Ų72.231%0.30641%0.406SS..EExtended strand (participates in β ladder)trans-124.9150.7179.264-85000111.5A25 F34 G35 Q37Y23-A25 HydrophobicContact CD2-CB 4.13Å; Y23-A25 HydrophobicContact CE2-CB 3.82Å; Y23-F34 WeakPolarHBondContact O-CA 3.31Å; Y23-G35 WeakPolarHBondContact CD1-O 3.49Å; Y23-G35 PolarHBondContact N-O 2.82Å; Y23-G35 PolarHBondContact O-N 2.89Å; Y23-Q37 HydrophobicContact CD1-CG 4.01Å; Y23-Q37 HydrophobicContact CE1-CG 3.81Å
24Q91.7Very high88.8Confident156 Ų15674 Ų7473%0.72941%0.413SS*.EExtended strand (participates in β ladder)trans-73.7133168.9-68.6-176.9-13.900109.4L18 F34L18-Q24 HydrophobicContact CD1-CG 4.08Å; Q24-F34 HydrophobicContact CG-CE1 4.36Å
25A87.5Confident88.8Confident22 Ų2273.4 Ų73.418%0.18241%0.409CS..EExtended strand (participates in β ladder)trans-127.9163.8-179.700000110.6Y23 S33 V186Y23-A25 HydrophobicContact CD2-CB 4.13Å; Y23-A25 HydrophobicContact CE2-CB 3.82Å; A25-S33 VanDerWaalsContact CB-OG 3.31Å; A25-S33 WeakPolarHBondContact CB-OG 3.08Å; A25-S33 PolarHBondContact N-O 3.13Å; A25-S33 PolarHBondContact O-N 3.25Å; A25-S33 PolarHBondContact O-OG 2.84Å; A25-S33 VanDerWaalsContact O-OG 3.07Å; A25-V186 HydrophobicContact CB-CG1 3.61Å
26K85.2Confident89.1Confident180 Ų18067 Ų6778%0.78338%0.381SS*.EExtended strand (participates in β ladder)trans-92.1120.9167-71.5-173.8-179.7-179.40109.1
27G81.7Confident89.4Confident7 Ų766.9 Ų66.97%0.07237%0.365CS..  trans-78.3-173.7178.900000114.5Q29 G30 L31 S33 W129 V188G27-Q29 PolarHBondContact O-N 2.88Å; G27-G30 PolarHBondContact O-N 3.06Å; G27-L31 VanDerWaalsContact CA-O 3.24Å; G27-L31 WeakPolarHBondContact CA-O 3.41Å; G27-L31 PolarHBondContact N-O 2.82Å; G27-S33 WeakPolarHBondContact CA-OG 3.39Å; G27-S33 PolarHBondContact N-OG 2.84Å; G27-W129 VanDerWaalsContact CA-CZ2 3.45Å; G27-V188 VanDerWaalsContact CA-CG2 3.47Å
28M82.5Confident89.3Confident42 Ų4264.9 Ų64.921%0.20735%0.352CS..G310 helixtrans-53.8130.7167.9-162.7175.56900109.9G30 L31 T63 W129 Q131M28-G30 PolarHBondContact O-N 2.86Å; M28-L31 PolarHBondContact O-N 3.25Å; M28-T63 HydrophobicContact CB-CG2 4.25Å; M28-T63 HydrophobicContact CE-CG2 4.17Å; M28-T63 HydrophobicContact SD-CG2 4.45Å; M28-W129 HydrophobicContact CB-CB 4.35Å; M28-W129 HydrophobicContact CB-CD2 3.86Å; M28-W129 HydrophobicContact CB-CE3 4.19Å; M28-W129 HydrophobicContact CB-CG 3.93Å; M28-W129 HydrophobicContact CG-CB 4.08Å; M28-W129 HydrophobicContact CG-CG 4.06Å; M28-W129 HydrophobicContact SD-CB 3.97Å; M28-Q131 HydrophobicContact CE-CG 3.83Å; M28-Q131 VanDerWaalsContact CE-NE2 3.32Å; M28-Q131 HydrophobicContact SD-CG 4.33Å
29Q84.9Confident89.2Confident128 Ų12864.6 Ų64.660%0.59836%0.363SS*.G310 helixtrans57.723.7-175.6-56.21786.400114.9G27 L31 I208G27-Q29 PolarHBondContact O-N 2.88Å; Q29-L31 VanDerWaalsContact C-N 3.27Å; Q29-L31 PolarHBondContact O-N 2.96Å; Q29-I208 VanDerWaalsContact NE2-CD1 3.32Å
30G81.7Confident89.2Confident51 Ų5163 Ų6353%0.52636%0.355SS..G310 helixtrans77.79.117700000114.6G27 M28G27-G30 PolarHBondContact O-N 3.06Å; M28-G30 PolarHBondContact O-N 2.86Å
31L82.4Confident89.1Confident80 Ų8061.2 Ų61.242%0.41934%0.339SS..  trans-61.6147.1173.7-67.5175.7000110.9G27 M28 Q29 S33 V188G27-L31 VanDerWaalsContact CA-O 3.24Å; G27-L31 WeakPolarHBondContact CA-O 3.41Å; G27-L31 PolarHBondContact N-O 2.82Å; M28-L31 PolarHBondContact O-N 3.25Å; Q29-L31 VanDerWaalsContact C-N 3.27Å; Q29-L31 PolarHBondContact O-N 2.96Å; L31-S33 PolarHBondContact O-N 2.91Å; L31-V188 HydrophobicContact CB-CG1 4.03Å; L31-V188 HydrophobicContact CD1-CG1 4.18Å
32P86Confident89.1Confident115 Ų11559.2 Ų59.275%0.74733%0.329SS*.EExtended strand (participates in β ladder)trans-56.3137.8171.9-23.533.7000111.2
33S89.5Confident89.2Confident4 Ų461.6 Ų61.63%0.02834%0.344CS..EExtended strand (participates in β ladder)trans-145164.3177.468.20000111.1A25 G27 L31 V186 L187A25-S33 VanDerWaalsContact CB-OG 3.31Å; A25-S33 WeakPolarHBondContact CB-OG 3.08Å; A25-S33 PolarHBondContact N-O 3.13Å; A25-S33 PolarHBondContact O-N 3.25Å; A25-S33 PolarHBondContact O-OG 2.84Å; A25-S33 VanDerWaalsContact O-OG 3.07Å; G27-S33 WeakPolarHBondContact CA-OG 3.39Å; G27-S33 PolarHBondContact N-OG 2.84Å; L31-S33 PolarHBondContact O-N 2.91Å; S33-V186 WeakPolarHBondContact OG-CG1 3.31Å; S33-L187 WeakPolarHBondContact CA-O 2.91Å; S33-L187 VanDerWaalsContact CB-O 3.28Å; S33-L187 WeakPolarHBondContact CB-O 2.97Å
34F93.1Very high89.3Confident42 Ų4259.1 Ų59.118%0.18434%0.336CS..EExtended strand (participates in β ladder)trans-112.7127.8174.5-66.2-73.9000109.5L11 V14 L18 I22 Y23 Q24 F36 V186 L187L11-F34 HydrophobicContact CB-CD2 4.46Å; V14-F34 HydrophobicContact CB-CD2 4.06Å; V14-F34 HydrophobicContact CB-CE1 4.4Å; V14-F34 HydrophobicContact CB-CE2 3.92Å; V14-F34 HydrophobicContact CB-CG 4.35Å; V14-F34 HydrophobicContact CB-CZ 4.1Å; V14-F34 HydrophobicContact CG1-CD1 3.73Å; V14-F34 HydrophobicContact CG1-CD2 4.11Å; V14-F34 HydrophobicContact CG1-CE1 3.72Å; V14-F34 HydrophobicContact CG1-CE2 4.11Å; V14-F34 HydrophobicContact CG1-CG 3.92Å; V14-F34 HydrophobicContact CG1-CZ 3.92Å; V14-F34 HydrophobicContact CG2-CD2 4.15Å; V14-F34 HydrophobicContact CG2-CE2 4.44Å; V14-F34 HydrophobicContact CG2-CG 4.45Å; L18-F34 HydrophobicContact CD1-CE1 4.38Å; L18-F34 HydrophobicContact CD2-CD1 4.47Å; L18-F34 HydrophobicContact CD2-CE1 3.98Å; I22-F34 HydrophobicContact CG2-CB 4.33Å; I22-F34 HydrophobicContact CG2-CD1 4.13Å; Y23-F34 WeakPolarHBondContact O-CA 3.31Å; Q24-F34 HydrophobicContact CG-CE1 4.36Å; F34-F36 HydrophobicContact CB-CD2 4.38Å; F34-F36 HydrophobicContact CB-CE2 3.54Å; F34-F36 HydrophobicContact CB-CZ 3.87Å; F34-F36 WeakPolarHBondContact O-CD2 3.2Å; F34-F36 WeakPolarHBondContact O-CE2 3.39Å; F34-V186 CarbonylContact O-C 3.48Å; F34-V186 WeakPolarHBondContact O-CA 3.2Å; F34-L187 PolarHBondContact N-O 2.85Å; F34-L187 PolarHBondContact O-N 2.92Å
35G93.3Very high89.6Confident0 Ų053.8 Ų53.80%032%0.315CS..EExtended strand (participates in β ladder)trans-92.1135167.700000110.2I22 Y23I22-G35 VanDerWaalsContact CA-O 3.31Å; I22-G35 WeakPolarHBondContact CA-O 3.36Å; Y23-G35 WeakPolarHBondContact CD1-O 3.49Å; Y23-G35 PolarHBondContact N-O 2.82Å; Y23-G35 PolarHBondContact O-N 2.89Å
36F94.9Very high90Very high1 Ų152.9 Ų52.90%0.00431%0.307CS..EExtended strand (participates in β ladder)trans-115.3123.4-179-62.8-100.4000108.5L11 V14 I22 F34 A40 V42 I172 A173 V184 A185 L187L11-F36 HydrophobicContact CD2-CZ 4.49Å; V14-F36 HydrophobicContact CG2-CE1 4.35Å; V14-F36 HydrophobicContact CG2-CZ 3.9Å; I22-F36 HydrophobicContact CD1-CD1 4.13Å; I22-F36 HydrophobicContact CD1-CE1 3.98Å; I22-F36 HydrophobicContact CG1-CD1 4Å; I22-F36 HydrophobicContact CG1-CE1 4.28Å; F34-F36 HydrophobicContact CB-CD2 4.38Å; F34-F36 HydrophobicContact CB-CE2 3.54Å; F34-F36 HydrophobicContact CB-CZ 3.87Å; F34-F36 WeakPolarHBondContact O-CD2 3.2Å; F34-F36 WeakPolarHBondContact O-CE2 3.39Å; F36-A40 HydrophobicContact CB-CB 4.11Å; F36-A40 HydrophobicContact CD1-CB 3.97Å; F36-V42 HydrophobicContact CE1-CG2 3.9Å; F36-I172 HydrophobicContact CE1-CB 4.41Å; F36-I172 HydrophobicContact CE1-CG2 3.84Å; F36-I172 HydrophobicContact CE2-CG2 4.47Å; F36-I172 HydrophobicContact CZ-CG2 3.64Å; F36-A173 HydrophobicContact CB-CB 3.87Å; F36-A173 HydrophobicContact CD1-CB 3.37Å; F36-A173 HydrophobicContact CD2-CB 4.25Å; F36-A173 HydrophobicContact CE1-CB 3.91Å; F36-A173 HydrophobicContact CG-CB 3.56Å; F36-V184 WeakPolarHBondContact O-CA 3.25Å; F36-A185 PolarHBondContact N-O 2.96Å; F36-A185 PolarHBondContact O-N 2.93Å; F36-L187 HydrophobicContact CD2-CD1 3.92Å; F36-L187 HydrophobicContact CD2-CG 4.25Å; F36-L187 HydrophobicContact CE2-CB 3.99Å; F36-L187 HydrophobicContact CE2-CD1 3.61Å; F36-L187 HydrophobicContact CE2-CG 4.07Å; F36-L187 HydrophobicContact CZ-CD1 4.22Å
37Q92.7Very high90.4Very high90 Ų9051.2 Ų51.242%0.42130%0.296SS..  trans-100.6166.3176.6-64-177.3-38.700110.3N21 Y23 G39 A40N21-Q37 HydrophobicContact CB-CB 4.08Å; N21-Q37 WeakPolarHBondContact O-CB 3.35Å; N21-Q37 PolarHBondContact O-N 2.71Å; Y23-Q37 HydrophobicContact CD1-CG 4.01Å; Y23-Q37 HydrophobicContact CE1-CG 3.81Å; Q37-G39 PolarHBondContact O-N 2.81Å; Q37-A40 WeakPolarHBondContact O-CB 3.43Å; Q37-A40 PolarHBondContact O-N 2.79Å
38P88.8Confident90.9Very high86 Ų8657.2 Ų57.256%0.55832%0.321SS*.THydrogen-bonded Turntrans-50.3129.5170.8-26.835.1000111.5N21 V184N21-P38 PolarHBondContact OD1-O 3.35Å; P38-V184 HydrophobicContact CG-CG2 3.74Å
39G88.4Confident91.3Very high51 Ų5156.2 Ų56.253%0.52632%0.315SS..THydrogen-bonded Turntrans90.2-2.9-177.200000115.1N21 Q37 N41N21-G39 PolarHBondContact ND2-O 2.92Å; Q37-G39 PolarHBondContact O-N 2.81Å; G39-N41 PolarHBondContact O-N 2.87Å
40A92.7Very high91.6Very high6 Ų650.4 Ų50.45%0.0529%0.288CS..  trans-56.4126.4173.100000111.6N21 I22 F36 Q37N21-A40 HydrophobicContact CB-CB 4.04Å; I22-A40 HydrophobicContact CD1-CB 4.33Å; I22-A40 HydrophobicContact CG1-CB 3.72Å; F36-A40 HydrophobicContact CB-CB 4.11Å; F36-A40 HydrophobicContact CD1-CB 3.97Å; Q37-A40 WeakPolarHBondContact O-CB 3.43Å; Q37-A40 PolarHBondContact O-N 2.79Å
41N92.5Very high92.1Very high82 Ų8250.4 Ų50.444%0.43928%0.279SS..  trans-125.399.8-176.4-172.629.5000111.9G39 Q174G39-N41 PolarHBondContact O-N 2.87Å; N41-Q174 PolarHBondContact OD1-NE2 3.2Å
42V94.8Very high92.6Very high11 Ų1152.3 Ų52.37%0.06728%0.28CS..EExtended strand (participates in β ladder)trans-114114.9168.5-176.10000108.7A13 V14 I22 F36 Y171 I172A13-V42 HydrophobicContact CB-CG1 4.12Å; V14-V42 HydrophobicContact CG2-CG1 4.37Å; V14-V42 HydrophobicContact CG2-CG2 4.27Å; I22-V42 HydrophobicContact CD1-CG2 3.21Å; F36-V42 HydrophobicContact CE1-CG2 3.9Å; V42-Y171 VanDerWaalsContact O-CA 3.31Å; V42-Y171 WeakPolarHBondContact O-CA 3.41Å; V42-I172 HydrophobicContact CB-CB 3.94Å; V42-I172 HydrophobicContact CB-CG1 4.27Å; V42-I172 HydrophobicContact CG1-CB 4.04Å; V42-I172 HydrophobicContact CG1-CG1 3.81Å; V42-I172 HydrophobicContact CG2-CB 4.5Å; V42-I172 PolarHBondContact O-N 2.68Å
43V95.7Very high92.9Very high62 Ų6255.2 Ų55.238%0.37628%0.276SS..EExtended strand (participates in β ladder)trans-139.1129.4175.761.50000110.1K169 L170 Y171V43-K169 HydrophobicContact CG2-CB 3.94Å; V43-K169 HydrophobicContact CG2-CD 4.16Å; V43-K169 HydrophobicContact CG2-CG 4.34Å; V43-L170 WeakPolarHBondContact CA-O 3.31Å; V43-Y171 HydrophobicContact CB-CD1 3.74Å; V43-Y171 HydrophobicContact CB-CE1 3.56Å; V43-Y171 HydrophobicContact CG1-CE1 4.47Å; V43-Y171 HydrophobicContact CG2-CD1 3.82Å; V43-Y171 HydrophobicContact CG2-CD2 4.44Å; V43-Y171 HydrophobicContact CG2-CE1 3.38Å; V43-Y171 HydrophobicContact CG2-CE2 4.09Å; V43-Y171 HydrophobicContact CG2-CG 4.34Å
44V96.4Very high93Very high25 Ų2555 Ų5515%0.15228%0.275CS..EExtended strand (participates in β ladder)trans-141.2156.6176.6-62.20000110.4A13 Y46 L170A13-V44 HydrophobicContact CB-CG1 4.34Å; A13-V44 HydrophobicContact CB-CG2 3.77Å; V44-Y46 PolarHBondContact O-N 3.34Å; V44-L170 HydrophobicContact CG2-CB 4.01Å; V44-L170 HydrophobicContact CG2-CD2 4.12Å; V44-L170 HydrophobicContact CG2-CG 4.33Å; V44-L170 PolarHBondContact N-O 2.84Å; V44-L170 PolarHBondContact O-N 3.46Å
45P96.9Very high92.9Very high44 Ų4455.8 Ų55.829%0.28628%0.279SS..EExtended strand (participates in β ladder)trans-57125.4168-24.734.8000110.9R47 F48P45-R47 HydrophobicContact CB-CG 4Å; P45-R47 PolarHBondContact O-N 2.8Å; P45-R47 VanDerWaalsContact O-N 3.1Å; P45-F48 HydrophobicContact CB-CD2 4.02Å; P45-F48 HydrophobicContact CB-CE2 4.02Å; P45-F48 HydrophobicContact CG-CD2 4.19Å; P45-F48 HydrophobicContact CG-CE2 3.82Å; P45-F48 PolarHBondContact O-N 3.26Å
46Y95.4Very high92.8Very high4 Ų462.6 Ų62.62%0.01630%0.304CS..G310 helixtrans-58.2-30.8-175.881.9-73.1000112.7V44 F48 H49 M50 R52 V77 F164 D165 S168V44-Y46 PolarHBondContact O-N 3.34Å; Y46-F48 PolarHBondContact O-N 3.14Å; Y46-H49 CarbonylContact O-C 3.55Å; Y46-H49 WeakPolarHBondContact O-CA 2.99Å; Y46-H49 PolarHBondContact O-N 3.1Å; Y46-M50 HydrophobicContact CD2-CB 4.14Å; Y46-M50 PolarHBondContact O-N 3.34Å; Y46-R52 WeakPolarHBondContact OH-CA 3.36Å; Y46-R52 WeakPolarHBondContact OH-CB 3.39Å; Y46-R52 WeakPolarHBondContact OH-CG 3.43Å; Y46-V77 HydrophobicContact CG-CG1 4.4Å; Y46-F164 HydrophobicContact CD2-CB 4.11Å; Y46-F164 AromaticContact CD2-CD2 3.68Å; Y46-F164 HydrophobicContact CD2-CD2 3.68Å; Y46-F164 HydrophobicContact CD2-CE2 4.36Å; Y46-F164 HydrophobicContact CD2-CG 4.09Å; Y46-F164 HydrophobicContact CE1-CB 4.21Å; Y46-F164 HydrophobicContact CE2-CB 3.54Å; Y46-F164 AromaticContact CE2-CD2 3.51Å; Y46-F164 HydrophobicContact CE2-CD2 3.51Å; Y46-F164 AromaticContact CE2-CG 3.88Å; Y46-F164 HydrophobicContact CE2-CG 3.88Å; Y46-D165 WeakPolarHBondContact CE1-O 3.29Å; Y46-D165 PolarHBondContact OH-O 3.06Å; Y46-S168 VanDerWaalsContact CD1-O 3.27Å; Y46-S168 WeakPolarHBondContact CD1-O 3.08Å
47R94.1Very high92.6Very high144 Ų14463.9 Ų63.954%0.54331%0.311SS..G310 helixtrans-58.7-17.8-17759.5178.714984.8-1.4115P45 H49 M50P45-R47 HydrophobicContact CB-CG 4Å; P45-R47 PolarHBondContact O-N 2.8Å; P45-R47 VanDerWaalsContact O-N 3.1Å; R47-H49 VanDerWaalsContact C-N 3.28Å; R47-M50 WeakPolarHBondContact CA-O 2.98Å
48F92.5Very high92.6Very high134 Ų13459.6 Ų59.659%0.58829%0.291SS*.G310 helixtrans-77-17.1172.5-65.1-48.8000113.3P45 Y46P45-F48 HydrophobicContact CB-CD2 4.02Å; P45-F48 HydrophobicContact CB-CE2 4.02Å; P45-F48 HydrophobicContact CG-CD2 4.19Å; P45-F48 HydrophobicContact CG-CE2 3.82Å; P45-F48 PolarHBondContact O-N 3.26Å; Y46-F48 PolarHBondContact O-N 3.14Å
49H91.3Very high92.9Very high20 Ų2055.5 Ų55.59%0.09327%0.265CS..THydrogen-bonded Turntrans-125.8-17.2-174-60-84.9000112.7I8 L10 Y46 R47 L170I8-H49 WeakPolarHBondContact CD1-O 3.43Å; I8-H49 HydrophobicContact CG2-CB 4.21Å; I8-H49 WeakPolarHBondContact CG2-O 3.28Å; L10-H49 HydrophobicContact CD2-CB 3.96Å; Y46-H49 CarbonylContact O-C 3.55Å; Y46-H49 WeakPolarHBondContact O-CA 2.99Å; Y46-H49 PolarHBondContact O-N 3.1Å; R47-H49 VanDerWaalsContact C-N 3.28Å; H49-L170 HydrophobicContact CB-CD2 3.92Å
50M90.4Very high93.1Very high6 Ų653.1 Ų53.13%0.0324%0.24CC..SBendtrans-145.1146.1-177.5-61.6-175.7-168.300110.9L10 Y46 R47 F54 F75 V77 L87 F164 L170L10-M50 HydrophobicContact CD1-CE 3.48Å; L10-M50 VanDerWaalsContact CD1-CE 3.48Å; L10-M50 HydrophobicContact CD2-CE 3.51Å; L10-M50 HydrophobicContact CG-CE 4.16Å; Y46-M50 HydrophobicContact CD2-CB 4.14Å; Y46-M50 PolarHBondContact O-N 3.34Å; R47-M50 WeakPolarHBondContact CA-O 2.98Å; M50-F54 HydrophobicContact CB-CD2 4.44Å; M50-F54 HydrophobicContact CB-CE2 4.47Å; M50-F54 HydrophobicContact CG-CE2 4.22Å; M50-F54 HydrophobicContact SD-CD2 4.29Å; M50-F54 HydrophobicContact SD-CE2 3.78Å; M50-F75 HydrophobicContact CE-CE2 4.19Å; M50-V77 HydrophobicContact CE-CG2 4.08Å; M50-V77 HydrophobicContact SD-CG2 3.76Å; M50-L87 HydrophobicContact SD-CD2 4.45Å; M50-F164 HydrophobicContact CB-CE2 4.47Å; M50-F164 HydrophobicContact SD-CE2 4.34Å; M50-L170 HydrophobicContact CE-CD1 4.42Å
51P91.6Very high93.2Very high51 Ų5153.9 Ų53.933%0.33124%0.243SC..  trans-71.5151.7173.132-35.4000110.4R53 F55P51-R53 PolarHBondContact O-N 3.29Å; P51-F55 HydrophobicContact CG-CD2 4.13Å; P51-F55 HydrophobicContact CG-CE2 3.5Å; P51-F55 HydrophobicContact CG-CZ 4.17Å
52R93.5Very high93.3Very high120 Ų12050 Ų5045%0.45322%0.222SC..SBendtrans-53.5-50.8174.1-178.6178.4172.7-155.33.9112.5Y46 F54 N163 F164 E166Y46-R52 WeakPolarHBondContact OH-CA 3.36Å; Y46-R52 WeakPolarHBondContact OH-CB 3.39Å; Y46-R52 WeakPolarHBondContact OH-CG 3.43Å; R52-F54 PolarHBondContact O-N 3.49Å; R52-N163 WeakPolarHBondContact CG-OD1 3.42Å; R52-N163 WeakPolarHBondContact O-CA 3.35Å; R52-N163 PolarHBondContact O-OD1 3.11Å; R52-F164 WeakPolarHBondContact CG-O 3.38Å; R52-F164 PolarHBondContact O-N 3.22Å; R52-E166 IonicContact NH1-OE1 2.66Å
53R93Very high93.2Very high176 Ų17649.8 Ų49.866%0.66422%0.221SC*.BIsolated β-bridgetrans-87.197.2171.5-168.3179.2-174.1168.43.9108.3P51 Q161P51-R53 PolarHBondContact O-N 3.29Å; R53-Q161 HydrophobicContact CG-CG 4.37Å
54F91.6Very high93.2Very high0 Ų046.9 Ų46.90%020%0.203CC..  trans-66.8162.2-176.1-163.1-116.4000111.7M50 R52 F58 L87 Q161 L162 F164 K192M50-F54 HydrophobicContact CB-CD2 4.44Å; M50-F54 HydrophobicContact CB-CE2 4.47Å; M50-F54 HydrophobicContact CG-CE2 4.22Å; M50-F54 HydrophobicContact SD-CD2 4.29Å; M50-F54 HydrophobicContact SD-CE2 3.78Å; R52-F54 PolarHBondContact O-N 3.49Å; F54-F58 HydrophobicContact CD1-CD1 4.12Å; F54-F58 HydrophobicContact CD1-CE1 4.08Å; F54-F58 HydrophobicContact CE1-CB 4.42Å; F54-F58 AromaticContact CE1-CD1 3.59Å; F54-F58 HydrophobicContact CE1-CD1 3.59Å; F54-F58 AromaticContact CE1-CD2 3.9Å; F54-F58 HydrophobicContact CE1-CD2 3.9Å; F54-F58 AromaticContact CE1-CE1 3.67Å; F54-F58 HydrophobicContact CE1-CE1 3.67Å; F54-F58 AromaticContact CE1-CE2 3.97Å; F54-F58 HydrophobicContact CE1-CE2 3.97Å; F54-F58 AromaticContact CE1-CG 3.71Å; F54-F58 HydrophobicContact CE1-CG 3.71Å; F54-F58 AromaticContact CE1-CZ 3.86Å; F54-F58 HydrophobicContact CE1-CZ 3.86Å; F54-F58 HydrophobicContact CZ-CD2 4.31Å; F54-F58 HydrophobicContact CZ-CG 4.29Å; F54-L87 HydrophobicContact CD1-CD2 4.14Å; F54-L87 HydrophobicContact CE1-CD2 3.54Å; F54-L87 HydrophobicContact CE2-CD2 4.13Å; F54-L87 HydrophobicContact CZ-CD2 3.53Å; F54-Q161 VanDerWaalsContact O-CD 3.23Å; F54-Q161 WeakPolarHBondContact O-CG 3.5Å; F54-Q161 PolarHBondContact O-NE2 2.99Å; F54-L162 HydrophobicContact CB-CB 3.95Å; F54-L162 PolarHBondContact N-O 3.45Å; F54-F164 HydrophobicContact CB-CD2 4.39Å; F54-F164 HydrophobicContact CB-CE2 3.65Å; F54-F164 HydrophobicContact CB-CZ 4.05Å; F54-F164 AromaticContact CD2-CE2 3.7Å; F54-F164 HydrophobicContact CD2-CE2 3.7Å; F54-F164 HydrophobicContact CD2-CZ 4.15Å; F54-F164 AromaticContact CG-CE2 3.84Å; F54-F164 HydrophobicContact CG-CE2 3.84Å; F54-F164 HydrophobicContact CG-CZ 4.04Å; F54-K192 HydrophobicContact CE2-CD 3.99Å; F54-K192 HydrophobicContact CE2-CG 4.28Å; F54-K192 HydrophobicContact CZ-CD 4.16Å; F54-K192 HydrophobicContact CZ-CG 3.97Å
55F90.4Very high93Very high59 Ų5949.1 Ų49.126%0.25921%0.209SC..  trans-70.4142.3-177.4-63.2-91000110.9P51 F58 K192 V194P51-F55 HydrophobicContact CG-CD2 4.13Å; P51-F55 HydrophobicContact CG-CE2 3.5Å; P51-F55 HydrophobicContact CG-CZ 4.17Å; F55-F58 HydrophobicContact CB-CB 4.4Å; F55-F58 WeakPolarHBondContact O-CD1 3.49Å; F55-K192 VanDerWaalsContact CD2-CE 3.49Å; F55-V194 HydrophobicContact CB-CG2 4.47Å; F55-V194 HydrophobicContact CD1-CB 4.18Å; F55-V194 HydrophobicContact CD1-CG1 3.41Å; F55-V194 VanDerWaalsContact CD1-CG1 3.41Å; F55-V194 HydrophobicContact CD1-CG2 3.62Å; F55-V194 HydrophobicContact CD2-CG2 3.49Å; F55-V194 VanDerWaalsContact CD2-CG2 3.49Å; F55-V194 HydrophobicContact CE1-CB 4.29Å; F55-V194 HydrophobicContact CE1-CG1 3.69Å; F55-V194 HydrophobicContact CE1-CG2 3.58Å; F55-V194 HydrophobicContact CE2-CG2 3.47Å; F55-V194 VanDerWaalsContact CE2-CG2 3.47Å; F55-V194 HydrophobicContact CG-CB 4.39Å; F55-V194 HydrophobicContact CG-CG1 3.97Å; F55-V194 HydrophobicContact CG-CG2 3.56Å; F55-V194 HydrophobicContact CZ-CG1 4.47Å; F55-V194 HydrophobicContact CZ-CG2 3.51Å
56R90.8Very high92.8Very high142 Ų14247.1 Ų47.154%0.53620%0.196SC..SBendtrans-66.6-51.4176.6-172.6-172.172.2-167.60.2110R157R56-R157 PolarHBondContact O-NH1 3.03Å; R56-R157 PolarHBondContact O-NH2 2.79Å
57D91.7Very high92.4Very high28 Ų2849.1 Ų49.115%0.1521%0.207CC..SBendtrans-114.9130.6-179.7-53-41.5000107.8V136 G138 R157D57-V136 CarbonylContact C-O 3.12Å; D57-V136 VanDerWaalsContact CA-O 3.28Å; D57-V136 WeakPolarHBondContact CA-O 3.47Å; D57-G138 PolarHBondContact OD1-N 3.25Å; D57-R157 IonicContact OD1-NH2 2.68Å; D57-R157 PolarHBondContact OD1-NH2 2.95Å; D57-R157 VanDerWaalsContact OD1-NH2 3.1Å
58F92.5Very high92.1Very high0 Ų044 Ų440%019%0.19CC..EExtended strand (participates in β ladder)trans-158.8163.1-169.361.6-89.4000110.8F54 F55 I60 L87 Y105 V136 L195F54-F58 HydrophobicContact CD1-CD1 4.12Å; F54-F58 HydrophobicContact CD1-CE1 4.08Å; F54-F58 HydrophobicContact CE1-CB 4.42Å; F54-F58 AromaticContact CE1-CD1 3.59Å; F54-F58 HydrophobicContact CE1-CD1 3.59Å; F54-F58 AromaticContact CE1-CD2 3.9Å; F54-F58 HydrophobicContact CE1-CD2 3.9Å; F54-F58 AromaticContact CE1-CE1 3.67Å; F54-F58 HydrophobicContact CE1-CE1 3.67Å; F54-F58 AromaticContact CE1-CE2 3.97Å; F54-F58 HydrophobicContact CE1-CE2 3.97Å; F54-F58 AromaticContact CE1-CG 3.71Å; F54-F58 HydrophobicContact CE1-CG 3.71Å; F54-F58 AromaticContact CE1-CZ 3.86Å; F54-F58 HydrophobicContact CE1-CZ 3.86Å; F54-F58 HydrophobicContact CZ-CD2 4.31Å; F54-F58 HydrophobicContact CZ-CG 4.29Å; F55-F58 HydrophobicContact CB-CB 4.4Å; F55-F58 WeakPolarHBondContact O-CD1 3.49Å; F58-I60 HydrophobicContact CD2-CD1 4.42Å; F58-I60 HydrophobicContact CD2-CG1 4.12Å; F58-I60 HydrophobicContact CE2-CD1 3.88Å; F58-I60 HydrophobicContact CE2-CG1 4.09Å; F58-L87 HydrophobicContact CE2-CD1 4.32Å; F58-L87 HydrophobicContact CZ-CD1 4.08Å; F58-Y105 HydrophobicContact CE1-CE2 4.31Å; F58-Y105 HydrophobicContact CZ-CD2 4.5Å; F58-Y105 HydrophobicContact CZ-CE2 4.4Å; F58-V136 HydrophobicContact CD1-CB 4.26Å; F58-V136 HydrophobicContact CD2-CB 4.46Å; F58-V136 HydrophobicContact CD2-CG2 4.24Å; F58-V136 HydrophobicContact CE1-CB 4.01Å; F58-V136 HydrophobicContact CE1-CG1 4.13Å; F58-V136 HydrophobicContact CE1-CG2 4.21Å; F58-V136 HydrophobicContact CE2-CB 4.22Å; F58-V136 HydrophobicContact CE2-CG2 3.67Å; F58-V136 HydrophobicContact CG-CB 4.48Å; F58-V136 HydrophobicContact CZ-CB 4Å; F58-V136 HydrophobicContact CZ-CG1 4.31Å; F58-V136 HydrophobicContact CZ-CG2 3.66Å; F58-V136 PolarHBondContact N-O 3.36Å; F58-V136 PolarHBondContact O-N 2.83Å; F58-L195 WeakPolarHBondContact O-CD1 3.46Å
59A94.2Very high91.9Very high0 Ų042.2 Ų42.20%018%0.184CC..EExtended strand (participates in β ladder)trans-124.5146.5168.600000110.7L61 L134 K192 V193 L195 L201A59-L61 HydrophobicContact CB-CD1 3.88Å; A59-L134 CarbonylContact C-O 3.56Å; A59-L134 VanDerWaalsContact CA-O 3.25Å; A59-L134 WeakPolarHBondContact CA-O 3.38Å; A59-K192 WeakPolarHBondContact O-CA 3.47Å; A59-V193 HydrophobicContact CB-CB 4.46Å; A59-V193 PolarHBondContact N-O 2.97Å; A59-V193 PolarHBondContact O-N 3.41Å; A59-L195 HydrophobicContact CB-CD1 4.4Å; A59-L195 HydrophobicContact CB-CD2 4.05Å; A59-L195 HydrophobicContact CB-CG 4.27Å; A59-L201 HydrophobicContact CB-CD1 3.84Å; A59-L201 HydrophobicContact CB-CD2 3.79Å; A59-L201 HydrophobicContact CB-CG 4.42Å
60I94.2Very high91.8Very high2 Ų248.6 Ų48.61%0.0121%0.211CC..EExtended strand (participates in β ladder)trans-113.6123.3169.7-61.3163000106.6F58 I62 F75 V89 L103 A133 L134 D191F58-I60 HydrophobicContact CD2-CD1 4.42Å; F58-I60 HydrophobicContact CD2-CG1 4.12Å; F58-I60 HydrophobicContact CE2-CD1 3.88Å; F58-I60 HydrophobicContact CE2-CG1 4.09Å; I60-I62 HydrophobicContact CG2-CD1 3.6Å; I60-I62 HydrophobicContact CG2-CG1 4.01Å; I60-F75 HydrophobicContact CD1-CE1 4.17Å; I60-F75 HydrophobicContact CD1-CZ 3.79Å; I60-F75 HydrophobicContact CG1-CZ 4.38Å; I60-F75 HydrophobicContact CG2-CE1 3.82Å; I60-F75 HydrophobicContact CG2-CZ 4.39Å; I60-V89 HydrophobicContact CD1-CG2 3.9Å; I60-V89 HydrophobicContact CG2-CG2 4.17Å; I60-L103 HydrophobicContact CD1-CD1 4.02Å; I60-A133 CarbonylContact O-C 3.53Å; I60-A133 WeakPolarHBondContact O-CA 3.47Å; I60-L134 HydrophobicContact CB-CB 4.46Å; I60-L134 PolarHBondContact N-O 2.99Å; I60-L134 PolarHBondContact O-N 2.69Å; I60-D191 CarbonylContact C-O 3.56Å; I60-D191 WeakPolarHBondContact CA-O 3.38Å
61L94.4Very high91.9Very high21 Ų2148.6 Ų48.611%0.1121%0.213CC..EExtended strand (participates in β ladder)trans-111.9126.2178-70.271.6000108.5A59 A133 I190 D191 V193A59-L61 HydrophobicContact CB-CD1 3.88Å; L61-A133 HydrophobicContact CG-CB 4.29Å; L61-I190 CarbonylContact O-C 3.55Å; L61-I190 WeakPolarHBondContact O-CA 3.4Å; L61-D191 HydrophobicContact CB-CB 4.4Å; L61-D191 PolarHBondContact N-O 2.66Å; L61-D191 PolarHBondContact O-N 2.68Å; L61-V193 HydrophobicContact CD1-CB 4.08Å; L61-V193 HydrophobicContact CD1-CG2 3.64Å; L61-V193 HydrophobicContact CD2-CG2 4.44Å
62I94.1Very high92.1Very high2 Ų246.2 Ų46.21%0.0120%0.197CC..EExtended strand (participates in β ladder)trans-126.6138.1-178.7-66.2134.9000108.9I60 V64 L74 V89 Q131 L132 R189 I190I60-I62 HydrophobicContact CG2-CD1 3.6Å; I60-I62 HydrophobicContact CG2-CG1 4.01Å; I62-V64 HydrophobicContact CG2-CB 3.85Å; I62-V64 HydrophobicContact CG2-CG1 3.91Å; I62-L74 HydrophobicContact CB-CD1 4.39Å; I62-L74 HydrophobicContact CD1-CD1 3.57Å; I62-L74 HydrophobicContact CG1-CD1 4Å; I62-L74 HydrophobicContact CG2-CD1 3.81Å; I62-L74 HydrophobicContact CG2-CD2 4.22Å; I62-V89 HydrophobicContact CD1-CB 4.24Å; I62-V89 HydrophobicContact CD1-CG1 4.09Å; I62-V89 HydrophobicContact CD1-CG2 4.12Å; I62-Q131 CarbonylContact O-C 3.59Å; I62-Q131 WeakPolarHBondContact O-CA 3.41Å; I62-L132 HydrophobicContact CB-CB 4.32Å; I62-L132 PolarHBondContact N-O 3.03Å; I62-L132 PolarHBondContact O-N 3.32Å; I62-R189 WeakPolarHBondContact CA-O 3.39Å; I62-I190 HydrophobicContact CG1-CG1 4.38Å; I62-I190 HydrophobicContact CG1-CG2 4.25Å
63T93.4Very high92.2Very high6 Ų641.3 Ų41.34%0.03718%0.179CC..EExtended strand (participates in β ladder)trans-122.5114163.4-60.90000108.5M28 W129 T130 Q131 V188 R189M28-T63 HydrophobicContact CB-CG2 4.25Å; M28-T63 HydrophobicContact CE-CG2 4.17Å; M28-T63 HydrophobicContact SD-CG2 4.45Å; T63-W129 HydrophobicContact CG2-CE3 4.13Å; T63-W129 HydrophobicContact CG2-CZ3 4.47Å; T63-T130 WeakPolarHBondContact CA-O 3.36Å; T63-Q131 HydrophobicContact CG2-CG 4.32Å; T63-V188 HydrophobicContact CG2-CB 3.84Å; T63-V188 HydrophobicContact CG2-CG1 4.36Å; T63-V188 HydrophobicContact CG2-CG2 4Å; T63-V188 PolarHBondContact O-N 3.26Å; T63-R189 PolarHBondContact N-O 3.1Å
64V94.4Very high92.3Very high0 Ų032.9 Ų32.90%015%0.147CC..EExtended strand (participates in β ladder)trans-134.7149.4-168.5610000111.3I62 L74 I125 T130 L132 F183 A185 L187I62-V64 HydrophobicContact CG2-CB 3.85Å; I62-V64 HydrophobicContact CG2-CG1 3.91Å; V64-L74 HydrophobicContact CB-CD2 4.33Å; V64-L74 HydrophobicContact CG2-CD2 3.96Å; V64-I125 HydrophobicContact CG1-CD1 4.01Å; V64-T130 PolarHBondContact N-O 2.85Å; V64-T130 PolarHBondContact O-N 3.42Å; V64-L132 HydrophobicContact CG1-CD1 4.2Å; V64-F183 HydrophobicContact CG2-CE1 3.83Å; V64-F183 HydrophobicContact CG2-CZ 4.16Å; V64-A185 HydrophobicContact CG2-CB 4.08Å; V64-L187 HydrophobicContact CB-CD2 3.84Å; V64-L187 HydrophobicContact CG2-CD2 3.62Å
65R93.3Very high92.5Very high73 Ų7333 Ų3328%0.27515%0.148SC..EExtended strand (participates in β ladder)trans-128111.2159.4-174.2-166.980.4-178.23.5108D67 W129 A185 V186R65-D67 IonicContact CZ-OD1 3.54Å; R65-D67 IonicContact NE-OD1 2.63Å; R65-D67 PolarHBondContact NE-OD1 2.86Å; R65-D67 IonicContact NH2-OD1 3.58Å; R65-D67 PolarHBondContact NH2-OD1 3.2Å; R65-D67 IonicContact NH2-OD2 3.34Å; R65-W129 HydrophobicContact CB-CD2 3.91Å; R65-W129 HydrophobicContact CB-CE3 3.68Å; R65-W129 HydrophobicContact CB-CH2 3.99Å; R65-W129 HydrophobicContact CB-CZ2 4.22Å; R65-W129 HydrophobicContact CB-CZ3 3.69Å; R65-A185 WeakPolarHBondContact O-CA 3.04Å; R65-A185 WeakPolarHBondContact O-CB 3.36Å; R65-V186 PolarHBondContact N-O 2.85Å; R65-V186 PolarHBondContact O-N 3.21Å
66E91.5Very high92.8Very high1 Ų130.2 Ų30.21%0.00514%0.135CC..EExtended strand (participates in β ladder)trans-68.2134.1170-82.5-178.6172.900110.3L91 I125 T126 N127 F183E66-L91 WeakPolarHBondContact OE1-CB 3.29Å; E66-L91 WeakPolarHBondContact OE1-CD2 3.37Å; E66-I125 HydrophobicContact CG-CD1 4.41Å; E66-I125 HydrophobicContact CG-CG1 4.35Å; E66-T126 PolarHBondContact OE2-OG1 3.28Å; E66-N127 PolarHBondContact O-N 2.73Å; E66-F183 HydrophobicContact CG-CE1 4.39Å; E66-F183 HydrophobicContact CG-CE2 3.61Å; E66-F183 HydrophobicContact CG-CZ 3.31Å; E66-F183 VanDerWaalsContact OE1-CE2 3.26Å; E66-F183 WeakPolarHBondContact OE1-CE2 3.34Å; E66-F183 WeakPolarHBondContact OE1-CZ 3.44Å
67D88.7Confident93.2Very high46 Ų4623.4 Ų23.425%0.24611%0.11CC..SBendtrans-89.5-23.2175.2-71.2-17.6000111.3R65 V184R65-D67 IonicContact CZ-OD1 3.54Å; R65-D67 IonicContact NE-OD1 2.63Å; R65-D67 PolarHBondContact NE-OD1 2.86Å; R65-D67 IonicContact NH2-OD1 3.58Å; R65-D67 PolarHBondContact NH2-OD1 3.2Å; R65-D67 IonicContact NH2-OD2 3.34Å; D67-V184 HydrophobicContact CB-CG1 4.26Å; D67-V184 PolarHBondContact N-O 3.25Å
68D87.4Confident93.5Very high38 Ų3822.1 Ų22.120%0.20310%0.103CC..SBendtrans-136.9170.2171.674.523.9000112.9K70D68-K70 VanDerWaalsContact C-N 3.3Å; D68-K70 PolarHBondContact O-N 3.05Å; D68-K70 VanDerWaalsContact OD1-CB 3.29Å; D68-K70 WeakPolarHBondContact OD1-CB 3.47Å; D68-K70 PolarHBondContact OD1-N 3.24Å; D68-K70 WeakPolarHBondContact OD2-CD 3.38Å; D68-K70 IonicContact OD2-NZ 3.99Å
69E86.8Confident93.7Very high96 Ų9622.3 Ų22.345%0.44910%0.104SC..THydrogen-bonded Turntrans-85.15.4-179.1-71.8-177.5169.700113.2G71 P93 T126E69-G71 VanDerWaalsContact C-N 3.26Å; E69-G71 PolarHBondContact O-N 2.86Å; E69-P93 WeakPolarHBondContact O-CB 3.15Å; E69-P93 WeakPolarHBondContact O-CD 3.19Å; E69-P93 WeakPolarHBondContact O-CG 3.25Å; E69-T126 HydrophobicContact CG-CG2 4.09Å; E69-T126 VanDerWaalsContact CG-OG1 3.25Å; E69-T126 WeakPolarHBondContact CG-OG1 3.39Å
70K90.8Very high93.9Very high153 Ų15323.9 Ų23.967%0.66511%0.114SC*.THydrogen-bonded Turntrans-71.7-24.5-173.4-65.9179-172.7155.50112.9D68 P93D68-K70 VanDerWaalsContact C-N 3.3Å; D68-K70 PolarHBondContact O-N 3.05Å; D68-K70 VanDerWaalsContact OD1-CB 3.29Å; D68-K70 WeakPolarHBondContact OD1-CB 3.47Å; D68-K70 PolarHBondContact OD1-N 3.24Å; D68-K70 WeakPolarHBondContact OD2-CD 3.38Å; D68-K70 IonicContact OD2-NZ 3.99Å; K70-P93 VanDerWaalsContact O-CD 3.29Å; K70-P93 WeakPolarHBondContact O-CD 3.38Å
71G91.9Very high94Very high6 Ų631.4 Ų31.46%0.06215%0.147CC..  trans70.3-173.1-175.100000112.5E69 L91 F183E69-G71 VanDerWaalsContact C-N 3.26Å; E69-G71 PolarHBondContact O-N 2.86Å; G71-L91 CarbonylContact C-O 3.57Å; G71-L91 WeakPolarHBondContact CA-O 3.09Å; G71-F183 WeakPolarHBondContact O-CD2 3.49Å
72G94.9Very high94.1Very high1 Ų131.3 Ų31.31%0.0115%0.146CC..EExtended strand (participates in β ladder)trans156.9177.5-177.600000111.7L74 L91 F183G72-L74 PolarHBondContact O-N 3.24Å; G72-L91 PolarHBondContact N-O 2.98Å; G72-L91 PolarHBondContact O-N 2.82Å; G72-F183 VanDerWaalsContact N-CD2 3.31Å
73Y96.1Very high94.2Very high17 Ų1734.2 Ų34.27%0.06716%0.164CC..EExtended strand (participates in β ladder)trans-75.7125.6173.9-78.4-83.4000110.3A76 V85 V89 L90 V104 A173 Q174 A175 K181 F183Y73-A76 HydrophobicContact CD1-CB 4.07Å; Y73-A76 HydrophobicContact CG-CB 4.32Å; Y73-V85 HydrophobicContact CE1-CB 4.49Å; Y73-V85 HydrophobicContact CE1-CG1 4.1Å; Y73-V85 HydrophobicContact CE1-CG2 3.95Å; Y73-V85 HydrophobicContact CE2-CG2 4.39Å; Y73-V89 WeakPolarHBondContact CA-O 3.26Å; Y73-L90 HydrophobicContact CD1-CB 3.99Å; Y73-L90 HydrophobicContact CD1-CD1 4.39Å; Y73-L90 HydrophobicContact CD2-CD1 4Å; Y73-L90 HydrophobicContact CE1-CB 3.78Å; Y73-L90 HydrophobicContact CE1-CD1 4.4Å; Y73-L90 HydrophobicContact CE1-CD2 4.44Å; Y73-L90 HydrophobicContact CE1-CG 4.43Å; Y73-L90 HydrophobicContact CE2-CD1 4Å; Y73-L90 HydrophobicContact CE2-CD2 4.46Å; Y73-L90 HydrophobicContact CG-CD1 4.19Å; Y73-V104 HydrophobicContact CE1-CB 4.49Å; Y73-V104 HydrophobicContact CE1-CG2 3.95Å; Y73-A173 CarbonylContact O-C 3.34Å; Y73-A173 WeakPolarHBondContact O-CA 3.45Å; Y73-Q174 PolarHBondContact O-N 2.66Å; Y73-A175 HydrophobicContact CD1-CB 4.36Å; Y73-A175 HydrophobicContact CD2-CB 3.29Å; Y73-A175 HydrophobicContact CE2-CB 3.5Å; Y73-A175 HydrophobicContact CG-CB 3.76Å; Y73-K181 HydrophobicContact CD2-CB 3.96Å; Y73-K181 HydrophobicContact CE2-CB 4.29Å; Y73-K181 HydrophobicContact CE2-CG 4.41Å; Y73-K181 PolarHBondContact N-O 3.39Å; Y73-F183 WeakPolarHBondContact O-CB 3.43Å
74L95.3Very high94.4Very high0 Ų034.4 Ų34.40%017%0.165CC..EExtended strand (participates in β ladder)trans-66.8-44.7168.5-69.7168.9000110.6I62 V64 G72 V89 L91 A173 F183 L187 I190I62-L74 HydrophobicContact CB-CD1 4.39Å; I62-L74 HydrophobicContact CD1-CD1 3.57Å; I62-L74 HydrophobicContact CG1-CD1 4Å; I62-L74 HydrophobicContact CG2-CD1 3.81Å; I62-L74 HydrophobicContact CG2-CD2 4.22Å; V64-L74 HydrophobicContact CB-CD2 4.33Å; V64-L74 HydrophobicContact CG2-CD2 3.96Å; G72-L74 PolarHBondContact O-N 3.24Å; L74-V89 HydrophobicContact CB-CB 4.46Å; L74-V89 HydrophobicContact CD1-CB 4.11Å; L74-V89 HydrophobicContact CD1-CG1 3.73Å; L74-V89 PolarHBondContact N-O 2.79Å; L74-L91 HydrophobicContact CD1-CD1 3.42Å; L74-L91 VanDerWaalsContact CD1-CD1 3.42Å; L74-L91 HydrophobicContact CD1-CD2 4.46Å; L74-L91 HydrophobicContact CG-CD1 3.87Å; L74-A173 PolarHBondContact O-N 3.49Å; L74-F183 HydrophobicContact CD2-CD1 3.72Å; L74-F183 HydrophobicContact CD2-CE1 3.15Å; L74-F183 HydrophobicContact CD2-CZ 3.91Å; L74-F183 HydrophobicContact CG-CD1 4.46Å; L74-F183 HydrophobicContact CG-CE1 4.11Å; L74-L187 HydrophobicContact CD2-CD2 3.47Å; L74-L187 VanDerWaalsContact CD2-CD2 3.47Å; L74-I190 HydrophobicContact CB-CD1 4.18Å; L74-I190 WeakPolarHBondContact O-CD1 3.17Å
75F96.1Very high94.6Very high2 Ų234.4 Ų34.41%0.00917%0.165CC..EExtended strand (participates in β ladder)trans-154.2159.5167.877.4-82.5000109.1L10 M50 I60 L87 G88 V89 L170 Y171 I172 I190L10-F75 HydrophobicContact CD1-CB 4.48Å; L10-F75 HydrophobicContact CD1-CD1 4.27Å; L10-F75 HydrophobicContact CD1-CD2 3.83Å; L10-F75 HydrophobicContact CD1-CE2 4.11Å; L10-F75 HydrophobicContact CD1-CG 3.92Å; L10-F75 HydrophobicContact CD1-CZ 4.44Å; M50-F75 HydrophobicContact CE-CE2 4.19Å; I60-F75 HydrophobicContact CD1-CE1 4.17Å; I60-F75 HydrophobicContact CD1-CZ 3.79Å; I60-F75 HydrophobicContact CG1-CZ 4.38Å; I60-F75 HydrophobicContact CG2-CE1 3.82Å; I60-F75 HydrophobicContact CG2-CZ 4.39Å; F75-L87 HydrophobicContact CE2-CD2 4.4Å; F75-L87 HydrophobicContact CE2-CG 4.24Å; F75-L87 HydrophobicContact CZ-CG 4.44Å; F75-G88 VanDerWaalsContact O-CA 3.26Å; F75-G88 WeakPolarHBondContact O-CA 3.42Å; F75-V89 HydrophobicContact CD1-CG2 4.47Å; F75-V89 HydrophobicContact CE1-CB 4.16Å; F75-V89 HydrophobicContact CE1-CG2 3.64Å; F75-V89 HydrophobicContact CZ-CG2 4.23Å; F75-V89 PolarHBondContact O-N 2.83Å; F75-L170 HydrophobicContact CB-CD1 4.39Å; F75-L170 HydrophobicContact CD2-CD1 4.06Å; F75-Y171 CarbonylContact C-O 3.58Å; F75-Y171 WeakPolarHBondContact CA-O 3.39Å; F75-Y171 WeakPolarHBondContact CB-O 3.46Å; F75-I172 HydrophobicContact CB-CD1 4.01Å; F75-I190 HydrophobicContact CB-CD1 4.39Å; F75-I190 HydrophobicContact CD1-CG2 3.69Å; F75-I190 HydrophobicContact CE1-CG2 4.16Å; F75-I190 HydrophobicContact CG-CG2 4.35Å
76A97.2Very high94.8Very high0 Ų031 Ų310%015%0.152CC..EExtended strand (participates in β ladder)trans-147.8130.3173.300000110.6Y73 V78 V85 L87 Y171 A175Y73-A76 HydrophobicContact CD1-CB 4.07Å; Y73-A76 HydrophobicContact CG-CB 4.32Å; A76-V78 HydrophobicContact CB-CG2 3.76Å; A76-V85 HydrophobicContact CB-CG1 3.95Å; A76-V85 HydrophobicContact CB-CG2 4.27Å; A76-L87 CarbonylContact C-O 3.35Å; A76-L87 WeakPolarHBondContact CA-O 3.4Å; A76-Y171 PolarHBondContact N-O 2.96Å; A76-Y171 PolarHBondContact O-N 3.2Å; A76-A175 HydrophobicContact CB-CB 3.69Å
77V97.7Very high95.1Very high0 Ų031 Ų310%015%0.152CC..EExtended strand (participates in β ladder)trans-88.3117.3159.4-176.50000106.8Y46 M50 V85 E86 L87 F164 K169 L170Y46-V77 HydrophobicContact CG-CG1 4.4Å; M50-V77 HydrophobicContact CE-CG2 4.08Å; M50-V77 HydrophobicContact SD-CG2 3.76Å; V77-V85 CarbonylContact O-C 3.53Å; V77-E86 PolarHBondContact O-N 2.99Å; V77-L87 HydrophobicContact CB-CB 4.36Å; V77-L87 HydrophobicContact CG2-CB 4.49Å; V77-L87 PolarHBondContact N-O 2.83Å; V77-L87 PolarHBondContact O-N 2.82Å; V77-F164 HydrophobicContact CB-CE1 4.04Å; V77-F164 HydrophobicContact CB-CZ 4.39Å; V77-F164 HydrophobicContact CG1-CD1 3.68Å; V77-F164 HydrophobicContact CG1-CE1 3.69Å; V77-F164 HydrophobicContact CG1-CG 4.22Å; V77-F164 HydrophobicContact CG1-CZ 4.2Å; V77-F164 HydrophobicContact CG2-CE1 4.5Å; V77-F164 HydrophobicContact CG2-CZ 4.35Å; V77-K169 CarbonylContact C-O 3.54Å; V77-K169 VanDerWaalsContact CA-O 3.3Å; V77-K169 WeakPolarHBondContact CA-O 3.22Å; V77-L170 HydrophobicContact CG2-CD1 4.2Å
78V98.2Very high95.5Very high0 Ų028.8 Ų28.80%014%0.14CC..EExtended strand (participates in β ladder)trans-117.8142.1-173.8-166.50000109.2A76 D82 I84 V85 S168 K169 Y171 A175 L179A76-V78 HydrophobicContact CB-CG2 3.76Å; V78-D82 HydrophobicContact CG1-CB 4.4Å; V78-I84 WeakPolarHBondContact CA-O 3.38Å; V78-I84 VanDerWaalsContact CG1-O 3.32Å; V78-I84 WeakPolarHBondContact CG1-O 3.31Å; V78-V85 HydrophobicContact CG2-CG2 4.37Å; V78-S168 CarbonylContact O-C 3.57Å; V78-S168 VanDerWaalsContact O-CA 3.28Å; V78-S168 WeakPolarHBondContact O-CA 3.32Å; V78-S168 WeakPolarHBondContact O-CB 3.49Å; V78-K169 PolarHBondContact N-O 3.3Å; V78-K169 PolarHBondContact O-N 3.06Å; V78-Y171 HydrophobicContact CB-CD2 4.07Å; V78-Y171 HydrophobicContact CB-CE2 3.93Å; V78-Y171 HydrophobicContact CG2-CD2 3.58Å; V78-Y171 HydrophobicContact CG2-CE2 3.89Å; V78-A175 HydrophobicContact CG2-CB 4.31Å; V78-L179 HydrophobicContact CG1-CD1 3.92Å
79N97.6Very high96Very high5 Ų527 Ų273%0.02713%0.131CC..  trans-59.2165.5177.476.5-20.5000111.9F81 D82 T83 I84 E86 H108N79-F81 PolarHBondContact O-N 2.83Å; N79-D82 PolarHBondContact O-N 2.89Å; N79-D82 PolarHBondContact OD1-N 3.49Å; N79-T83 PolarHBondContact ND2-OG1 2.81Å; N79-T83 PolarHBondContact OD1-N 2.94Å; N79-T83 PolarHBondContact OD1-OG1 2.97Å; N79-I84 HydrophobicContact CB-CB 4.47Å; N79-I84 PolarHBondContact N-O 3.01Å; N79-I84 PolarHBondContact OD1-N 3.24Å; N79-E86 HydrophobicContact CB-CG 4.46Å; N79-H108 HydrophobicContact CB-CB 3.86Å
80P97.3Very high96.4Very high32 Ų3222.8 Ų22.821%0.20811%0.112CC..THydrogen-bonded Turntrans-57.6-29.4-174.2-26.634.5000114.8D82 D165 A167 K169P80-D82 VanDerWaalsContact C-N 3.32Å; P80-D165 HydrophobicContact CG-CB 3.77Å; P80-D165 VanDerWaalsContact CG-OD1 3.29Å; P80-D165 WeakPolarHBondContact CG-OD1 3.48Å; P80-A167 HydrophobicContact CB-CB 3.87Å; P80-A167 HydrophobicContact CG-CB 3.74Å; P80-K169 PolarHBondContact O-NZ 3.28Å; P80-K169 VanDerWaalsContact O-NZ 3.08Å
81F96.4Very high96.7Very high160 Ų16015.5 Ų15.570%0.7028%0.08SC*.THydrogen-bonded Turntrans-85-0.6-179.5-56.9-70.9000113.9N79 T83 I178N79-F81 PolarHBondContact O-N 2.83Å; F81-T83 HydrophobicContact CB-CG2 4.19Å; F81-T83 WeakPolarHBondContact O-CG2 3.44Å; F81-T83 PolarHBondContact O-N 2.98Å; F81-I178 WeakPolarHBondContact O-CD1 3.41Å
82D96.8Very high96.8Very high19 Ų1917.9 Ų17.910%0.1029%0.09CC..SBendtrans6025.3-176.8-55.8-53.1000114.7V78 N79 P80 K169 Y171 P177 I178V78-D82 HydrophobicContact CG1-CB 4.4Å; N79-D82 PolarHBondContact O-N 2.89Å; N79-D82 PolarHBondContact OD1-N 3.49Å; P80-D82 VanDerWaalsContact C-N 3.32Å; D82-K169 IonicContact OD1-NZ 3.2Å; D82-K169 PolarHBondContact OD1-NZ 2.57Å; D82-K169 IonicContact OD2-NZ 3.41Å; D82-K169 PolarHBondContact OD2-NZ 3.05Å; D82-Y171 PolarHBondContact OD1-OH 2.98Å; D82-P177 HydrophobicContact CB-CG 4.33Å; D82-I178 HydrophobicContact CB-CD1 4.32Å; D82-I178 HydrophobicContact CB-CG1 4.44Å; D82-I178 WeakPolarHBondContact O-CB 3.21Å
83T96.9Very high96.8Very high63 Ų6321.4 Ų21.439%0.38711%0.112SC..  trans-107.1-19.2-174.155.80000114.8N79 F81 I178N79-T83 PolarHBondContact ND2-OG1 2.81Å; N79-T83 PolarHBondContact OD1-N 2.94Å; N79-T83 PolarHBondContact OD1-OG1 2.97Å; F81-T83 HydrophobicContact CB-CG2 4.19Å; F81-T83 WeakPolarHBondContact O-CG2 3.44Å; F81-T83 PolarHBondContact O-N 2.98Å; T83-I178 HydrophobicContact CG2-CD1 4.05Å
84I97.4Very high96.6Very high10 Ų1021.9 Ų21.95%0.05112%0.118CC..  trans-134.2122.9-178-60.9173.8000109.5V78 N79 E86 H108 D111V78-I84 WeakPolarHBondContact CA-O 3.38Å; V78-I84 VanDerWaalsContact CG1-O 3.32Å; V78-I84 WeakPolarHBondContact CG1-O 3.31Å; N79-I84 HydrophobicContact CB-CB 4.47Å; N79-I84 PolarHBondContact N-O 3.01Å; N79-I84 PolarHBondContact OD1-N 3.24Å; I84-E86 PolarHBondContact O-N 3.24Å; I84-H108 HydrophobicContact CB-CB 4.41Å; I84-H108 HydrophobicContact CD1-CB 4.26Å; I84-H108 HydrophobicContact CG2-CB 4.31Å; I84-D111 WeakPolarHBondContact CD1-O 3.17Å
85V98.1Very high96.2Very high0 Ų024.8 Ų24.80%015%0.148CC..EExtended strand (participates in β ladder)trans-75.1109.7164.4-178.10000108.3Y73 A76 V77 V78 V104 S106 S114 A175 L179Y73-V85 HydrophobicContact CE1-CB 4.49Å; Y73-V85 HydrophobicContact CE1-CG1 4.1Å; Y73-V85 HydrophobicContact CE1-CG2 3.95Å; Y73-V85 HydrophobicContact CE2-CG2 4.39Å; A76-V85 HydrophobicContact CB-CG1 3.95Å; A76-V85 HydrophobicContact CB-CG2 4.27Å; V77-V85 CarbonylContact O-C 3.53Å; V78-V85 HydrophobicContact CG2-CG2 4.37Å; V85-V104 HydrophobicContact CB-CG1 3.77Å; V85-V104 HydrophobicContact CG1-CB 4.08Å; V85-V104 HydrophobicContact CG1-CG1 3.75Å; V85-S106 WeakPolarHBondContact O-CB 3.45Å; V85-S114 PolarHBondContact N-OG 3.46Å; V85-A175 HydrophobicContact CG2-CB 3.91Å; V85-L179 HydrophobicContact CG2-CD1 3.62Å
86E97.5Very high95.8Very high1 Ų131.8 Ų31.81%0.00519%0.185CC..EExtended strand (participates in β ladder)trans-75-38.6177.2-60.2-178.785.600111.3V77 N79 I84 Y105 S106 H108 L162 F164 S168V77-E86 PolarHBondContact O-N 2.99Å; N79-E86 HydrophobicContact CB-CG 4.46Å; I84-E86 PolarHBondContact O-N 3.24Å; E86-Y105 WeakPolarHBondContact O-CA 3.07Å; E86-S106 PolarHBondContact O-N 3.21Å; E86-H108 HydrophobicContact CG-CB 4.04Å; E86-H108 IonicContact OE1-CE1 3.61Å; E86-H108 PolarHBondContact OE1-CE1 3.29Å; E86-H108 IonicContact OE1-CG 3.1Å; E86-H108 IonicContact OE1-ND1 2.74Å; E86-H108 PolarHBondContact OE1-ND1 3.14Å; E86-L162 VanDerWaalsContact O-CD1 3.31Å; E86-L162 WeakPolarHBondContact O-CD1 3.5Å; E86-F164 HydrophobicContact CB-CD1 3.83Å; E86-F164 HydrophobicContact CB-CE1 3.74Å; E86-F164 HydrophobicContact CG-CD1 4.38Å; E86-F164 WeakPolarHBondContact OE1-CA 3.46Å; E86-S168 VanDerWaalsContact OE2-CB 3.29Å; E86-S168 WeakPolarHBondContact OE2-CB 3.37Å; E86-S168 PolarHBondContact OE2-OG 2.86Å
87L97.4Very high95.4Very high1 Ų139.8 Ų39.81%0.00522%0.215CC..EExtended strand (participates in β ladder)trans-148.9129.9175.1-178.766.9000109.8M50 F54 F58 F75 A76 V77 L103 V104 Y105 L162 F164M50-L87 HydrophobicContact SD-CD2 4.45Å; F54-L87 HydrophobicContact CD1-CD2 4.14Å; F54-L87 HydrophobicContact CE1-CD2 3.54Å; F54-L87 HydrophobicContact CE2-CD2 4.13Å; F54-L87 HydrophobicContact CZ-CD2 3.53Å; F58-L87 HydrophobicContact CE2-CD1 4.32Å; F58-L87 HydrophobicContact CZ-CD1 4.08Å; F75-L87 HydrophobicContact CE2-CD2 4.4Å; F75-L87 HydrophobicContact CE2-CG 4.24Å; F75-L87 HydrophobicContact CZ-CG 4.44Å; A76-L87 CarbonylContact C-O 3.35Å; A76-L87 WeakPolarHBondContact CA-O 3.4Å; V77-L87 HydrophobicContact CB-CB 4.36Å; V77-L87 HydrophobicContact CG2-CB 4.49Å; V77-L87 PolarHBondContact N-O 2.83Å; V77-L87 PolarHBondContact O-N 2.82Å; L87-L103 HydrophobicContact CD1-CD1 4.17Å; L87-V104 WeakPolarHBondContact CA-O 3.36Å; L87-Y105 HydrophobicContact CD1-CD2 4.15Å; L87-L162 HydrophobicContact CB-CD1 3.77Å; L87-L162 HydrophobicContact CD1-CD1 4.18Å; L87-L162 HydrophobicContact CG-CD1 4.39Å; L87-F164 HydrophobicContact CB-CE1 4.1Å; L87-F164 HydrophobicContact CB-CZ 4.09Å; L87-F164 HydrophobicContact CD2-CZ 4.2Å
88G97Very high95.3Very high0 Ų044 Ų440%023%0.233CC..EExtended strand (participates in β ladder)trans-167169174.400000113.1F75 V104F75-G88 VanDerWaalsContact O-CA 3.26Å; F75-G88 WeakPolarHBondContact O-CA 3.42Å; G88-V104 PolarHBondContact N-O 2.78Å; G88-V104 PolarHBondContact O-N 2.99Å
89V97.6Very high95.1Very high0 Ų044.1 Ų44.10%023%0.234CC..EExtended strand (participates in β ladder)trans-120.4122169.3-176.30000108.5I60 I62 Y73 L74 F75 L91 V101 S102 L134I60-V89 HydrophobicContact CD1-CG2 3.9Å; I60-V89 HydrophobicContact CG2-CG2 4.17Å; I62-V89 HydrophobicContact CD1-CB 4.24Å; I62-V89 HydrophobicContact CD1-CG1 4.09Å; I62-V89 HydrophobicContact CD1-CG2 4.12Å; Y73-V89 WeakPolarHBondContact CA-O 3.26Å; L74-V89 HydrophobicContact CB-CB 4.46Å; L74-V89 HydrophobicContact CD1-CB 4.11Å; L74-V89 HydrophobicContact CD1-CG1 3.73Å; L74-V89 PolarHBondContact N-O 2.79Å; F75-V89 HydrophobicContact CD1-CG2 4.47Å; F75-V89 HydrophobicContact CE1-CB 4.16Å; F75-V89 HydrophobicContact CE1-CG2 3.64Å; F75-V89 HydrophobicContact CZ-CG2 4.23Å; F75-V89 PolarHBondContact O-N 2.83Å; V89-L91 HydrophobicContact CG1-CD1 3.93Å; V89-V101 HydrophobicContact CG1-CG1 3.98Å; V89-S102 WeakPolarHBondContact CA-O 3.36Å; V89-L134 HydrophobicContact CB-CD1 4.47Å; V89-L134 HydrophobicContact CG1-CD1 3.94Å; V89-L134 HydrophobicContact CG2-CD1 3.63Å
90L97Very high95.1Very high9 Ų945.7 Ų45.75%0.04724%0.243CC..EExtended strand (participates in β ladder)trans-114125.8-175.8173.660.2000109.1Y73 E92 S102 V104Y73-L90 HydrophobicContact CD1-CB 3.99Å; Y73-L90 HydrophobicContact CD1-CD1 4.39Å; Y73-L90 HydrophobicContact CD2-CD1 4Å; Y73-L90 HydrophobicContact CE1-CB 3.78Å; Y73-L90 HydrophobicContact CE1-CD1 4.4Å; Y73-L90 HydrophobicContact CE1-CD2 4.44Å; Y73-L90 HydrophobicContact CE1-CG 4.43Å; Y73-L90 HydrophobicContact CE2-CD1 4Å; Y73-L90 HydrophobicContact CE2-CD2 4.46Å; Y73-L90 HydrophobicContact CG-CD1 4.19Å; L90-E92 HydrophobicContact CD1-CG 3.88Å; L90-E92 HydrophobicContact CD2-CG 4.15Å; L90-E92 WeakPolarHBondContact CD2-OE2 3.47Å; L90-E92 HydrophobicContact CG-CG 3.85Å; L90-S102 PolarHBondContact N-O 2.79Å; L90-S102 PolarHBondContact O-N 2.95Å; L90-V104 HydrophobicContact CB-CG2 4.14Å
91L96.1Very high95.1Very high0 Ų044.1 Ų44.10%023%0.233CC..EExtended strand (participates in β ladder)trans-102133170-83.961.1000108.3E66 G71 G72 L74 V89 T99 N100 V101 I125 L132 F183E66-L91 WeakPolarHBondContact OE1-CB 3.29Å; E66-L91 WeakPolarHBondContact OE1-CD2 3.37Å; G71-L91 CarbonylContact C-O 3.57Å; G71-L91 WeakPolarHBondContact CA-O 3.09Å; G72-L91 PolarHBondContact N-O 2.98Å; G72-L91 PolarHBondContact O-N 2.82Å; L74-L91 HydrophobicContact CD1-CD1 3.42Å; L74-L91 VanDerWaalsContact CD1-CD1 3.42Å; L74-L91 HydrophobicContact CD1-CD2 4.46Å; L74-L91 HydrophobicContact CG-CD1 3.87Å; V89-L91 HydrophobicContact CG1-CD1 3.93Å; L91-T99 HydrophobicContact CB-CG2 4.03Å; L91-T99 HydrophobicContact CD2-CG2 4.36Å; L91-T99 HydrophobicContact CG-CG2 4.1Å; L91-N100 VanDerWaalsContact CA-O 3.31Å; L91-N100 WeakPolarHBondContact CA-O 3.16Å; L91-V101 HydrophobicContact CD1-CG1 3.97Å; L91-V101 HydrophobicContact CD1-CG2 4.33Å; L91-V101 HydrophobicContact CG-CG2 4.14Å; L91-I125 HydrophobicContact CD2-CD1 3.55Å; L91-L132 HydrophobicContact CD2-CD1 4.46Å; L91-F183 HydrophobicContact CB-CE2 4.29Å; L91-F183 HydrophobicContact CB-CZ 4.44Å; L91-F183 HydrophobicContact CD2-CZ 4.01Å
92E94.7Very high95.2Very high56 Ų5636.8 Ų36.826%0.26220%0.201SC..EExtended strand (participates in β ladder)trans-141.2146.4176.7-73.7-175.8121.400110.7L90 S94 T99 N100 K181L90-E92 HydrophobicContact CD1-CG 3.88Å; L90-E92 HydrophobicContact CD2-CG 4.15Å; L90-E92 WeakPolarHBondContact CD2-OE2 3.47Å; L90-E92 HydrophobicContact CG-CG 3.85Å; E92-S94 PolarHBondContact O-N 3.34Å; E92-T99 CarbonylContact O-C 3.57Å; E92-T99 WeakPolarHBondContact O-CA 3.25Å; E92-N100 PolarHBondContact N-O 2.79Å; E92-N100 PolarHBondContact O-N 3.12Å; E92-K181 IonicContact OE1-NZ 3.29Å; E92-K181 PolarHBondContact OE1-NZ 3.41Å
93P93.5Very high95.2Very high75 Ų7535.9 Ų35.949%0.48720%0.196SC..EExtended strand (participates in β ladder)trans-61.2131.1173.723.9-31.7000109.9E69 K70E69-P93 WeakPolarHBondContact O-CB 3.15Å; E69-P93 WeakPolarHBondContact O-CD 3.19Å; E69-P93 WeakPolarHBondContact O-CG 3.25Å; K70-P93 VanDerWaalsContact O-CD 3.29Å; K70-P93 WeakPolarHBondContact O-CD 3.38Å
94S91.8Very high95.3Very high27 Ų2732.9 Ų32.919%0.18918%0.178CC..EExtended strand (participates in β ladder)trans-114.7130.6167.3-162.50000105.1E92 K98 N100 N121E92-S94 PolarHBondContact O-N 3.34Å; S94-K98 PolarHBondContact N-O 2.77Å; S94-K98 CarbonylContact O-C 3.52Å; S94-K98 WeakPolarHBondContact O-CA 3.49Å; S94-K98 WeakPolarHBondContact O-CB 3.02Å; S94-K98 PolarHBondContact O-N 3.03Å; S94-N100 WeakPolarHBondContact CB-OD1 3.39Å; S94-N100 PolarHBondContact OG-OD1 3.21Å; S94-N121 WeakPolarHBondContact CB-OD1 3.26Å; S94-N121 PolarHBondContact OG-ND2 3.28Å; S94-N121 PolarHBondContact OG-OD1 2.74Å
95G87.8Confident95.3Very high60 Ų6032.4 Ų32.462%0.61918%0.175SC*.THydrogen-bonded Turntrans-45.8163.3-172.400000114.8
96D87.9Confident95.2Very high150 Ų15032.4 Ų32.480%0.80218%0.175SC*.THydrogen-bonded Turntrans65.443.9-177.1-52.1-33.3000114.4K98D96-K98 VanDerWaalsContact C-N 3.34Å; D96-K98 PolarHBondContact O-N 3.1Å
97R89.5Confident95.2Very high168 Ų16833.4 Ų33.463%0.63418%0.181SC*.THydrogen-bonded Turntrans53.348.6179.8-64.717944.61449.1112.6T124R97-T124 HydrophobicContact CB-CG2 3.95Å; R97-T124 WeakPolarHBondContact O-CA 3.29Å; R97-T124 WeakPolarHBondContact O-CB 2.93Å; R97-T124 WeakPolarHBondContact O-CG2 3.15Å; R97-T124 PolarHBondContact O-N 2.85Å
98K94.2Very high95.1Very high87 Ų8734.8 Ų34.838%0.37819%0.187SC..EExtended strand (participates in β ladder)trans-120.3162174.8-65.1-179-1761740110.5S94 D96 N121 L122S94-K98 PolarHBondContact N-O 2.77Å; S94-K98 CarbonylContact O-C 3.52Å; S94-K98 WeakPolarHBondContact O-CA 3.49Å; S94-K98 WeakPolarHBondContact O-CB 3.02Å; S94-K98 PolarHBondContact O-N 3.03Å; D96-K98 VanDerWaalsContact C-N 3.34Å; D96-K98 PolarHBondContact O-N 3.1Å; K98-N121 WeakPolarHBondContact CB-OD1 3.45Å; K98-N121 WeakPolarHBondContact CD-OD1 3.13Å; K98-L122 CarbonylContact C-O 3.59Å; K98-L122 WeakPolarHBondContact CA-O 3.33Å; K98-L122 WeakPolarHBondContact CB-O 3.05Å
99T94.9Very high95Very high3 Ų341.1 Ų41.12%0.01822%0.215CC..EExtended strand (participates in β ladder)trans-128.8121.2177.4-53.10000107.9L91 E92 L122L91-T99 HydrophobicContact CB-CG2 4.03Å; L91-T99 HydrophobicContact CD2-CG2 4.36Å; L91-T99 HydrophobicContact CG-CG2 4.1Å; E92-T99 CarbonylContact O-C 3.57Å; E92-T99 WeakPolarHBondContact O-CA 3.25Å; T99-L122 PolarHBondContact N-O 3.24Å; T99-L122 PolarHBondContact O-N 2.96Å
100N97.1Very high94.9Very high38 Ų3851 Ų5120%0.20325%0.252CS..EExtended strand (participates in β ladder)trans-74.4124.6167.1-78.3-17.3000108.6L91 E92 S94 F120 N121L91-N100 VanDerWaalsContact CA-O 3.31Å; L91-N100 WeakPolarHBondContact CA-O 3.16Å; E92-N100 PolarHBondContact N-O 2.79Å; E92-N100 PolarHBondContact O-N 3.12Å; S94-N100 WeakPolarHBondContact CB-OD1 3.39Å; S94-N100 PolarHBondContact OG-OD1 3.21Å; N100-F120 CarbonylContact C-O 3.59Å; N100-F120 WeakPolarHBondContact CA-O 3.34Å; N100-N121 PolarHBondContact OD1-OD1 2.81Å
101V97.4Very high94.9Very high0 Ų052.2 Ų52.20%026%0.259CS..EExtended strand (participates in β ladder)trans-105.3111.1169.2-1760000108.3V89 L91 S119 F120 L122 L132 M143V89-V101 HydrophobicContact CG1-CG1 3.98Å; L91-V101 HydrophobicContact CD1-CG1 3.97Å; L91-V101 HydrophobicContact CD1-CG2 4.33Å; L91-V101 HydrophobicContact CG-CG2 4.14Å; V101-S119 WeakPolarHBondContact O-CA 3.27Å; V101-F120 PolarHBondContact N-O 2.89Å; V101-F120 PolarHBondContact O-N 2.84Å; V101-L122 HydrophobicContact CB-CD1 4.42Å; V101-L122 HydrophobicContact CG2-CD1 3.48Å; V101-L122 VanDerWaalsContact CG2-CD1 3.48Å; V101-L122 HydrophobicContact CG2-CG 4.01Å; V101-L132 HydrophobicContact CG1-CD1 4.33Å; V101-L132 HydrophobicContact CG2-CD1 4.17Å; V101-M143 HydrophobicContact CB-CE 3.64Å; V101-M143 HydrophobicContact CG1-CE 3.34Å; V101-M143 HydrophobicContact CG2-CE 4.46Å
102S98.1Very high94.8Very high5 Ų557.3 Ų57.34%0.03530%0.301CS..EExtended strand (participates in β ladder)trans-111.6131.7-170.7-700000112V89 L90 A118 S119V89-S102 WeakPolarHBondContact CA-O 3.36Å; L90-S102 PolarHBondContact N-O 2.79Å; L90-S102 PolarHBondContact O-N 2.95Å; S102-A118 CarbonylContact C-O 3.53Å; S102-A118 VanDerWaalsContact CA-O 3.25Å; S102-A118 WeakPolarHBondContact CA-O 3.29Å; S102-S119 WeakPolarHBondContact OG-CB 3.35Å; S102-S119 PolarHBondContact OG-OG 3.16Å
103L98Very high94.8Very high0 Ų061.5 Ų61.50%032%0.32CS..EExtended strand (participates in β ladder)trans-89.2114.8166.6178.962.9000109I60 L87 T116 I117 A118 L134 V136 V141I60-L103 HydrophobicContact CD1-CD1 4.02Å; L87-L103 HydrophobicContact CD1-CD1 4.17Å; L103-T116 WeakPolarHBondContact O-CA 3.28Å; L103-I117 HydrophobicContact CB-CG1 4.33Å; L103-I117 HydrophobicContact CD2-CD1 3.74Å; L103-I117 HydrophobicContact CD2-CG1 3.99Å; L103-I117 HydrophobicContact CG-CD1 4.19Å; L103-I117 HydrophobicContact CG-CG1 4Å; L103-I117 WeakPolarHBondContact O-CG1 3.45Å; L103-I117 PolarHBondContact O-N 2.78Å; L103-A118 HydrophobicContact CB-CB 4.31Å; L103-A118 PolarHBondContact N-O 3.31Å; L103-L134 HydrophobicContact CB-CD1 4.26Å; L103-L134 HydrophobicContact CD1-CD1 4.43Å; L103-V136 HydrophobicContact CD2-CG2 3.64Å; L103-V141 HydrophobicContact CD2-CG1 4.15Å; L103-V141 HydrophobicContact CD2-CG2 3.96Å
104V97.8Very high95Very high0 Ų059.4 Ų59.40%031%0.307CS..EExtended strand (participates in β ladder)trans-94128.7174-173.70000109Y73 V85 L87 G88 L90 R115Y73-V104 HydrophobicContact CE1-CB 4.49Å; Y73-V104 HydrophobicContact CE1-CG2 3.95Å; V85-V104 HydrophobicContact CB-CG1 3.77Å; V85-V104 HydrophobicContact CG1-CB 4.08Å; V85-V104 HydrophobicContact CG1-CG1 3.75Å; L87-V104 WeakPolarHBondContact CA-O 3.36Å; G88-V104 PolarHBondContact N-O 2.78Å; G88-V104 PolarHBondContact O-N 2.99Å; L90-V104 HydrophobicContact CB-CG2 4.14Å; V104-R115 CarbonylContact C-O 3.2Å; V104-R115 WeakPolarHBondContact CA-O 2.9Å
105Y97.7Very high95.3Very high0 Ų061 Ų610%031%0.309CS..EExtended strand (participates in β ladder)trans-151.6108.7-175.1-171.7-73.6000110F58 E86 L87 R115 I117 R157 P159 Q161 L162F58-Y105 HydrophobicContact CE1-CE2 4.31Å; F58-Y105 HydrophobicContact CZ-CD2 4.5Å; F58-Y105 HydrophobicContact CZ-CE2 4.4Å; E86-Y105 WeakPolarHBondContact O-CA 3.07Å; L87-Y105 HydrophobicContact CD1-CD2 4.15Å; Y105-R115 PolarHBondContact N-O 2.94Å; Y105-I117 VanDerWaalsContact CB-CD1 3.49Å; Y105-I117 HydrophobicContact CD1-CD1 4.47Å; Y105-I117 HydrophobicContact CD2-CD1 4.23Å; Y105-I117 HydrophobicContact CG-CD1 3.85Å; Y105-R157 HydrophobicContact CE1-CB 4.37Å; Y105-P159 VanDerWaalsContact CE1-O 3.29Å; Y105-P159 WeakPolarHBondContact CE1-O 3.3Å; Y105-P159 PolarHBondContact OH-O 2.89Å; Y105-Q161 WeakPolarHBondContact OH-CA 3.19Å; Y105-Q161 PolarHBondContact OH-N 3.31Å; Y105-L162 HydrophobicContact CD1-CD2 3.89Å; Y105-L162 HydrophobicContact CD1-CG 4.41Å; Y105-L162 HydrophobicContact CD2-CD1 3.79Å; Y105-L162 HydrophobicContact CD2-CD2 4.4Å; Y105-L162 HydrophobicContact CD2-CG 4.11Å; Y105-L162 HydrophobicContact CE1-CD2 3.47Å; Y105-L162 VanDerWaalsContact CE1-CD2 3.47Å; Y105-L162 HydrophobicContact CE1-CG 3.85Å; Y105-L162 HydrophobicContact CE2-CD1 3.59Å; Y105-L162 HydrophobicContact CE2-CD2 4.07Å; Y105-L162 HydrophobicContact CE2-CG 3.52Å; Y105-L162 HydrophobicContact CG-CD1 4.35Å; Y105-L162 HydrophobicContact CG-CD2 4.34Å; Y105-L162 PolarHBondContact OH-N 2.88Å
106S97.3Very high95.7Very high0 Ų061.6 Ų61.60%030%0.301CS..  trans-133.2148.8-176.3-72.90000113.6V85 E86 D111 E113 S114 R115 L162V85-S106 WeakPolarHBondContact O-CB 3.45Å; E86-S106 PolarHBondContact O-N 3.21Å; S106-D111 WeakPolarHBondContact CA-OD2 3.42Å; S106-E113 PolarHBondContact OG-O 2.9Å; S106-S114 WeakPolarHBondContact OG-CA 3.46Å; S106-R115 PolarHBondContact OG-N 2.89Å; S106-L162 VanDerWaalsContact O-CD2 3.22Å; S106-L162 WeakPolarHBondContact O-CD2 3.35Å
107D96.6Very high96.2Very high23 Ų2355.6 Ų55.612%0.12327%0.268CS..  trans-87.9100.7163.1-166.1-22.3000109.4K109 R110 D111 P159D107-K109 PolarHBondContact O-N 3.5Å; D107-K109 WeakPolarHBondContact OD1-CB 3.43Å; D107-K109 PolarHBondContact OD1-N 3.45Å; D107-K109 VanDerWaalsContact OD1-N 3.09Å; D107-R110 HydrophobicContact CB-CB 4.08Å; D107-R110 HydrophobicContact CB-CG 4.43Å; D107-R110 PolarHBondContact O-N 3.48Å; D107-R110 WeakPolarHBondContact OD2-CD 3.49Å; D107-R110 WeakPolarHBondContact OD2-CG 3.34Å; D107-R110 IonicContact OD2-NE 3.45Å; D107-R110 PolarHBondContact OD2-NE 3Å; D107-D111 PolarHBondContact N-OD2 3.06Å; D107-D111 WeakPolarHBondContact O-CB 3.2Å; D107-D111 PolarHBondContact O-N 3.36Å; D107-P159 VanDerWaalsContact CB-CD 3.49Å
108H95.6Very high96.6Very high30 Ų3047.8 Ų47.814%0.13924%0.24CC..THydrogen-bonded Turntrans-59-14.3179.872.6-91.5000114.2N79 I84 E86N79-H108 HydrophobicContact CB-CB 3.86Å; I84-H108 HydrophobicContact CB-CB 4.41Å; I84-H108 HydrophobicContact CD1-CB 4.26Å; I84-H108 HydrophobicContact CG2-CB 4.31Å; E86-H108 HydrophobicContact CG-CB 4.04Å; E86-H108 IonicContact OE1-CE1 3.61Å; E86-H108 PolarHBondContact OE1-CE1 3.29Å; E86-H108 IonicContact OE1-CG 3.1Å; E86-H108 IonicContact OE1-ND1 2.74Å; E86-H108 PolarHBondContact OE1-ND1 3.14Å
109K95.3Very high96.8Very high132 Ų13245.9 Ų45.957%0.57424%0.238SC*.THydrogen-bonded Turntrans-89.5-17.8178.6-56.6-173.7178.9-174.60113.3D107D107-K109 PolarHBondContact O-N 3.5Å; D107-K109 WeakPolarHBondContact OD1-CB 3.43Å; D107-K109 PolarHBondContact OD1-N 3.45Å; D107-K109 VanDerWaalsContact OD1-N 3.09Å
110R95.3Very high96.9Very high208 Ų20845.7 Ų45.779%0.78524%0.237SC*.THydrogen-bonded Turntrans-123.4-35.4-173.6-61.9-177.2-178.4-104.3-2.8113.1D107D107-R110 HydrophobicContact CB-CB 4.08Å; D107-R110 HydrophobicContact CB-CG 4.43Å; D107-R110 PolarHBondContact O-N 3.48Å; D107-R110 WeakPolarHBondContact OD2-CD 3.49Å; D107-R110 WeakPolarHBondContact OD2-CG 3.34Å; D107-R110 IonicContact OD2-NE 3.45Å; D107-R110 PolarHBondContact OD2-NE 3Å
111D96Very high96.9Very high35 Ų3546.9 Ų46.919%0.18724%0.243CC..  trans-83.1134-178.3-63.7-44.6000109.5I84 S106 D107 E113 R115I84-D111 WeakPolarHBondContact CD1-O 3.17Å; S106-D111 WeakPolarHBondContact CA-OD2 3.42Å; D107-D111 PolarHBondContact N-OD2 3.06Å; D107-D111 WeakPolarHBondContact O-CB 3.2Å; D107-D111 PolarHBondContact O-N 3.36Å; D111-E113 VanDerWaalsContact C-N 3.31Å; D111-E113 WeakPolarHBondContact CB-O 3.4Å; D111-R115 IonicContact OD1-CZ 3.65Å; D111-R115 IonicContact OD1-NE 2.87Å; D111-R115 PolarHBondContact OD1-NE 3.11Å; D111-R115 IonicContact OD1-NH2 3.55Å; D111-R115 IonicContact OD2-CZ 3.33Å; D111-R115 IonicContact OD2-NE 2.99Å; D111-R115 PolarHBondContact OD2-NE 2.85Å; D111-R115 IonicContact OD2-NH2 2.76Å; D111-R115 PolarHBondContact OD2-NH2 2.97Å
112A94.5Very high96.9Very high106 Ų10646.9 Ų46.988%0.87624%0.243SC*.SBendtrans-79.2-19.4174.700000112.3
113E95.5Very high96.7Very high144 Ų14450.3 Ų50.367%0.67327%0.265SS*.SBendtrans-144.2166.1-177.464.2-174.6169.700111.6S106 D111S106-E113 PolarHBondContact OG-O 2.9Å; D111-E113 VanDerWaalsContact C-N 3.31Å; D111-E113 WeakPolarHBondContact CB-O 3.4Å
114S97.2Very high96.3Very high31 Ų3151 Ų5122%0.21727%0.269CS..  trans-69.5133.8175.8-55.50000110.2V85 S106V85-S114 PolarHBondContact N-OG 3.46Å; S106-S114 WeakPolarHBondContact OG-CA 3.46Å
115R97Very high96Very high61 Ų6151.2 Ų51.223%0.2327%0.27CS..  trans-111.9120.8-175-70.1-162.2-69.7101.411.3111.3V104 Y105 S106 D111 I117 R158V104-R115 CarbonylContact C-O 3.2Å; V104-R115 WeakPolarHBondContact CA-O 2.9Å; Y105-R115 PolarHBondContact N-O 2.94Å; S106-R115 PolarHBondContact OG-N 2.89Å; D111-R115 IonicContact OD1-CZ 3.65Å; D111-R115 IonicContact OD1-NE 2.87Å; D111-R115 PolarHBondContact OD1-NE 3.11Å; D111-R115 IonicContact OD1-NH2 3.55Å; D111-R115 IonicContact OD2-CZ 3.33Å; D111-R115 IonicContact OD2-NE 2.99Å; D111-R115 PolarHBondContact OD2-NE 2.85Å; D111-R115 IonicContact OD2-NH2 2.76Å; D111-R115 PolarHBondContact OD2-NH2 2.97Å; R115-I117 PolarHBondContact O-N 3.33Å; R115-R158 PolarHBondContact NH2-O 3.36Å
116T97.6Very high95.8Very high73 Ų7352 Ų5245%0.44828%0.275SS..EExtended strand (participates in β ladder)trans-77.5117.7164.1-62.50000109L103 A118L103-T116 WeakPolarHBondContact O-CA 3.28Å; T116-A118 WeakPolarHBondContact CG2-O 3.43Å
117I97.3Very high95.5Very high23 Ų2357.4 Ų57.412%0.11830%0.304CS..EExtended strand (participates in β ladder)trans-98.4-19.6-179.861.1162.3000113.1L103 Y105 R115 V155 R157L103-I117 HydrophobicContact CB-CG1 4.33Å; L103-I117 HydrophobicContact CD2-CD1 3.74Å; L103-I117 HydrophobicContact CD2-CG1 3.99Å; L103-I117 HydrophobicContact CG-CD1 4.19Å; L103-I117 HydrophobicContact CG-CG1 4Å; L103-I117 WeakPolarHBondContact O-CG1 3.45Å; L103-I117 PolarHBondContact O-N 2.78Å; Y105-I117 VanDerWaalsContact CB-CD1 3.49Å; Y105-I117 HydrophobicContact CD1-CD1 4.47Å; Y105-I117 HydrophobicContact CD2-CD1 4.23Å; Y105-I117 HydrophobicContact CG-CD1 3.85Å; R115-I117 PolarHBondContact O-N 3.33Å; I117-V155 HydrophobicContact CD1-CG2 4.38Å; I117-V155 WeakPolarHBondContact O-CG1 3.18Å; I117-R157 HydrophobicContact CD1-CG 4.15Å
118A98.2Very high95.3Very high4 Ų461.8 Ų61.83%0.03332%0.322CS..EExtended strand (participates in β ladder)trans-147.8141173.800000108.9S102 L103 T116 F120 V141 L153 V155S102-A118 CarbonylContact C-O 3.53Å; S102-A118 VanDerWaalsContact CA-O 3.25Å; S102-A118 WeakPolarHBondContact CA-O 3.29Å; L103-A118 HydrophobicContact CB-CB 4.31Å; L103-A118 PolarHBondContact N-O 3.31Å; T116-A118 WeakPolarHBondContact CG2-O 3.43Å; A118-F120 HydrophobicContact CB-CE2 3.81Å; A118-F120 HydrophobicContact CB-CZ 4.23Å; A118-V141 HydrophobicContact CB-CB 3.94Å; A118-V141 HydrophobicContact CB-CG1 3.95Å; A118-V141 HydrophobicContact CB-CG2 4.1Å; A118-L153 HydrophobicContact CB-CD1 4.21Å; A118-V155 HydrophobicContact CB-CG1 4.03Å
119S98.1Very high95.1Very high47 Ų4763.7 Ų63.733%0.32933%0.328SS..EExtended strand (participates in β ladder)trans-141.8123.9174.9176.50000109.2V101 S102V101-S119 WeakPolarHBondContact O-CA 3.27Å; S102-S119 WeakPolarHBondContact OG-CB 3.35Å; S102-S119 PolarHBondContact OG-OG 3.16Å
120F98.2Very high95Very high0 Ų057.7 Ų57.70%030%0.302CS..EExtended strand (participates in β ladder)trans-111.7126.9-177.6-58.6-87.6000109.7N100 V101 A118 L122 L134 V141 M143 E151 L153N100-F120 CarbonylContact C-O 3.59Å; N100-F120 WeakPolarHBondContact CA-O 3.34Å; V101-F120 PolarHBondContact N-O 2.89Å; V101-F120 PolarHBondContact O-N 2.84Å; A118-F120 HydrophobicContact CB-CE2 3.81Å; A118-F120 HydrophobicContact CB-CZ 4.23Å; F120-L122 HydrophobicContact CB-CD2 4.38Å; F120-L122 PolarHBondContact O-N 3.05Å; F120-L134 HydrophobicContact CD2-CD2 4.01Å; F120-L134 HydrophobicContact CE2-CD2 3.55Å; F120-V141 HydrophobicContact CE2-CG1 3.88Å; F120-V141 HydrophobicContact CZ-CB 4.31Å; F120-V141 HydrophobicContact CZ-CG1 3.9Å; F120-M143 HydrophobicContact CB-CB 4.38Å; F120-M143 HydrophobicContact CB-CE 4.16Å; F120-M143 HydrophobicContact CB-CG 4.31Å; F120-M143 HydrophobicContact CD1-CB 3.57Å; F120-M143 HydrophobicContact CD1-CG 4.37Å; F120-M143 HydrophobicContact CD2-CB 3.8Å; F120-M143 HydrophobicContact CD2-CE 3.49Å; F120-M143 VanDerWaalsContact CD2-CE 3.49Å; F120-M143 HydrophobicContact CD2-CG 4.29Å; F120-M143 HydrophobicContact CE1-CB 3.61Å; F120-M143 HydrophobicContact CE2-CB 3.87Å; F120-M143 HydrophobicContact CE2-CE 4.13Å; F120-M143 HydrophobicContact CG-CB 3.64Å; F120-M143 HydrophobicContact CG-CE 4Å; F120-M143 HydrophobicContact CG-CG 4.07Å; F120-M143 HydrophobicContact CZ-CB 3.77Å; F120-E151 HydrophobicContact CD1-CB 3.88Å; F120-E151 HydrophobicContact CD1-CG 4.23Å; F120-E151 HydrophobicContact CE1-CB 4.06Å; F120-E151 HydrophobicContact CE1-CG 4.25Å; F120-L153 HydrophobicContact CD1-CD1 4.15Å; F120-L153 HydrophobicContact CD1-CG 4.36Å; F120-L153 HydrophobicContact CE1-CB 4.48Å; F120-L153 HydrophobicContact CE1-CD1 3.78Å; F120-L153 HydrophobicContact CE1-CG 3.68Å; F120-L153 HydrophobicContact CE2-CD1 4.45Å; F120-L153 HydrophobicContact CZ-CB 4.45Å; F120-L153 HydrophobicContact CZ-CD1 3.94Å; F120-L153 HydrophobicContact CZ-CG 4.05Å
121N97Very high95Very high63 Ų6349.9 Ų49.934%0.33728%0.275SS..EExtended strand (participates in β ladder)trans-93.292.6-176.3-165.15.9000110.7S94 K98 N100S94-N121 WeakPolarHBondContact CB-OD1 3.26Å; S94-N121 PolarHBondContact OG-ND2 3.28Å; S94-N121 PolarHBondContact OG-OD1 2.74Å; K98-N121 WeakPolarHBondContact CB-OD1 3.45Å; K98-N121 WeakPolarHBondContact CD-OD1 3.13Å; N100-N121 PolarHBondContact OD1-OD1 2.81Å
122L95.8Very high95Very high0 Ų048.5 Ų48.50%027%0.268CS..EExtended strand (participates in β ladder)trans-88.8154.5-176.3-55.7-173.2000111.4K98 T99 V101 F120 L132 M145 F150K98-L122 CarbonylContact C-O 3.59Å; K98-L122 WeakPolarHBondContact CA-O 3.33Å; K98-L122 WeakPolarHBondContact CB-O 3.05Å; T99-L122 PolarHBondContact N-O 3.24Å; T99-L122 PolarHBondContact O-N 2.96Å; V101-L122 HydrophobicContact CB-CD1 4.42Å; V101-L122 HydrophobicContact CG2-CD1 3.48Å; V101-L122 VanDerWaalsContact CG2-CD1 3.48Å; V101-L122 HydrophobicContact CG2-CG 4.01Å; F120-L122 HydrophobicContact CB-CD2 4.38Å; F120-L122 PolarHBondContact O-N 3.05Å; L122-L132 HydrophobicContact CD1-CD2 3.65Å; L122-M145 HydrophobicContact CD1-SD 4.08Å; L122-M145 HydrophobicContact CD2-SD 4.4Å; L122-F150 HydrophobicContact CD2-CD1 3.45Å; L122-F150 VanDerWaalsContact CD2-CD1 3.45Å; L122-F150 HydrophobicContact CD2-CD2 3.73Å; L122-F150 HydrophobicContact CD2-CE1 3.37Å; L122-F150 HydrophobicContact CD2-CE2 3.63Å; L122-F150 HydrophobicContact CD2-CG 3.64Å; L122-F150 HydrophobicContact CD2-CZ 3.45Å; L122-F150 VanDerWaalsContact CD2-CZ 3.45Å
123P94.3Very high95Very high76 Ų7644 Ų4449%0.49423%0.23SC..EExtended strand (participates in β ladder)trans-54.5147.5160-20.132.3000110.7I125P123-I125 PolarHBondContact O-N 2.84Å
124T90.5Very high95.1Very high15 Ų1537.2 Ų37.29%0.09220%0.199CC..PPolyproline II helixtrans-50.6133179.9175.40000112.6R97 T126R97-T124 HydrophobicContact CB-CG2 3.95Å; R97-T124 WeakPolarHBondContact O-CA 3.29Å; R97-T124 WeakPolarHBondContact O-CB 2.93Å; R97-T124 WeakPolarHBondContact O-CG2 3.15Å; R97-T124 PolarHBondContact O-N 2.85Å; T124-T126 PolarHBondContact OG1-N 2.63Å; T124-T126 PolarHBondContact OG1-OG1 3.08Å; T124-T126 VanDerWaalsContact OG1-OG1 3.11Å
125I92.2Very high95Very high4 Ų437.1 Ų37.12%0.02119%0.194CC..  trans-102.61.9177.567.2168.9000112.5V64 E66 L91 P123 N127 K128 T130 L132V64-I125 HydrophobicContact CG1-CD1 4.01Å; E66-I125 HydrophobicContact CG-CD1 4.41Å; E66-I125 HydrophobicContact CG-CG1 4.35Å; L91-I125 HydrophobicContact CD2-CD1 3.55Å; P123-I125 PolarHBondContact O-N 2.84Å; I125-N127 PolarHBondContact O-N 2.9Å; I125-K128 PolarHBondContact O-N 3.49Å; I125-K128 VanDerWaalsContact O-N 3.1Å; I125-K128 VanDerWaalsContact O-O 3.05Å; I125-T130 HydrophobicContact CB-CG2 4.49Å; I125-T130 WeakPolarHBondContact CB-OG1 3.37Å; I125-T130 HydrophobicContact CG2-CG2 3.89Å; I125-L132 HydrophobicContact CD1-CD1 4.38Å
126T91.9Very high94.9Very high16 Ų1634.2 Ų34.210%0.09818%0.183CC..BIsolated β-bridgetrans-60.7136.9-177.4-48.60000111.4E66 E69 T124 K128E66-T126 PolarHBondContact OE2-OG1 3.28Å; E69-T126 HydrophobicContact CG-CG2 4.09Å; E69-T126 VanDerWaalsContact CG-OG1 3.25Å; E69-T126 WeakPolarHBondContact CG-OG1 3.39Å; T124-T126 PolarHBondContact OG1-N 2.63Å; T124-T126 PolarHBondContact OG1-OG1 3.08Å; T124-T126 VanDerWaalsContact OG1-OG1 3.11Å; T126-K128 PolarHBondContact O-N 3.46Å; T126-K128 VanDerWaalsContact O-N 3.14Å
127N91.5Very high94.7Very high115 Ų11534.4 Ų34.462%0.61518%0.179SC*.THydrogen-bonded Turntrans57.817.3-175-65.3-55.5000114.8E66 I125E66-N127 PolarHBondContact O-N 2.73Å; I125-N127 PolarHBondContact O-N 2.9Å
128K92Very high94.4Very high115 Ų11535.2 Ų35.250%0.519%0.193SC..SBendtrans-127.4135.1178.5-63.1174-172.8172.50110.7I125 T126 T130I125-K128 PolarHBondContact O-N 3.49Å; I125-K128 VanDerWaalsContact O-N 3.1Å; I125-K128 VanDerWaalsContact O-O 3.05Å; T126-K128 PolarHBondContact O-N 3.46Å; T126-K128 VanDerWaalsContact O-N 3.14Å; K128-T130 PolarHBondContact O-N 2.92Å; K128-T130 PolarHBondContact O-OG1 2.87Å
129W92.2Very high94.2Very high69 Ų6937.4 Ų37.426%0.26121%0.211SC..  trans-64.1123.7167.7-75.8114.7000109.6G27 M28 T63 R65 V186 V188G27-W129 VanDerWaalsContact CA-CZ2 3.45Å; M28-W129 HydrophobicContact CB-CB 4.35Å; M28-W129 HydrophobicContact CB-CD2 3.86Å; M28-W129 HydrophobicContact CB-CE3 4.19Å; M28-W129 HydrophobicContact CB-CG 3.93Å; M28-W129 HydrophobicContact CG-CB 4.08Å; M28-W129 HydrophobicContact CG-CG 4.06Å; M28-W129 HydrophobicContact SD-CB 3.97Å; T63-W129 HydrophobicContact CG2-CE3 4.13Å; T63-W129 HydrophobicContact CG2-CZ3 4.47Å; R65-W129 HydrophobicContact CB-CD2 3.91Å; R65-W129 HydrophobicContact CB-CE3 3.68Å; R65-W129 HydrophobicContact CB-CH2 3.99Å; R65-W129 HydrophobicContact CB-CZ2 4.22Å; R65-W129 HydrophobicContact CB-CZ3 3.69Å; W129-V186 HydrophobicContact CH2-CB 3.93Å; W129-V186 HydrophobicContact CH2-CG1 3.69Å; W129-V186 HydrophobicContact CZ2-CG1 4.37Å; W129-V188 HydrophobicContact CE3-CG2 4.04Å; W129-V188 HydrophobicContact CH2-CG2 3.35Å; W129-V188 HydrophobicContact CZ2-CG2 4.24Å; W129-V188 HydrophobicContact CZ3-CB 4.43Å; W129-V188 HydrophobicContact CZ3-CG2 3.24Å
130T93.6Very high94.2Very high6 Ų639.2 Ų39.24%0.03721%0.214CC..EExtended strand (participates in β ladder)trans-131.6132.1178.6-54.60000109.8T63 V64 I125 K128 L132 M145T63-T130 WeakPolarHBondContact CA-O 3.36Å; V64-T130 PolarHBondContact N-O 2.85Å; V64-T130 PolarHBondContact O-N 3.42Å; I125-T130 HydrophobicContact CB-CG2 4.49Å; I125-T130 WeakPolarHBondContact CB-OG1 3.37Å; I125-T130 HydrophobicContact CG2-CG2 3.89Å; K128-T130 PolarHBondContact O-N 2.92Å; K128-T130 PolarHBondContact O-OG1 2.87Å; T130-L132 HydrophobicContact CG2-CD2 3.67Å; T130-L132 HydrophobicContact CG2-CG 4.07Å; T130-M145 HydrophobicContact CG2-CG 3.87Å
131Q94.2Very high94.1Very high45 Ų4539.2 Ų39.221%0.2121%0.214CC..EExtended strand (participates in β ladder)trans-96.6121.7170.3-58.7-178.4-62.800108.4M28 I62 T63 M145 N146 C147M28-Q131 HydrophobicContact CE-CG 3.83Å; M28-Q131 VanDerWaalsContact CE-NE2 3.32Å; M28-Q131 HydrophobicContact SD-CG 4.33Å; I62-Q131 CarbonylContact O-C 3.59Å; I62-Q131 WeakPolarHBondContact O-CA 3.41Å; T63-Q131 HydrophobicContact CG2-CG 4.32Å; Q131-M145 CarbonylContact O-C 3.56Å; Q131-M145 WeakPolarHBondContact O-CA 3.31Å; Q131-N146 PolarHBondContact N-OD1 2.85Å; Q131-N146 PolarHBondContact O-N 2.73Å; Q131-C147 PolarHBondContact OE1-SG 2.9Å
132L95.3Very high94.2Very high6 Ų636.8 Ų36.83%0.03120%0.202CC..EExtended strand (participates in β ladder)trans-115.2142.2178.3-58.5173.8000108.9I62 V64 L91 V101 L122 I125 T130 Y144 M145I62-L132 HydrophobicContact CB-CB 4.32Å; I62-L132 PolarHBondContact N-O 3.03Å; I62-L132 PolarHBondContact O-N 3.32Å; V64-L132 HydrophobicContact CG1-CD1 4.2Å; L91-L132 HydrophobicContact CD2-CD1 4.46Å; V101-L132 HydrophobicContact CG1-CD1 4.33Å; V101-L132 HydrophobicContact CG2-CD1 4.17Å; L122-L132 HydrophobicContact CD1-CD2 3.65Å; I125-L132 HydrophobicContact CD1-CD1 4.38Å; T130-L132 HydrophobicContact CG2-CD2 3.67Å; T130-L132 HydrophobicContact CG2-CG 4.07Å; L132-Y144 CarbonylContact C-O 3.57Å; L132-Y144 WeakPolarHBondContact CA-O 3.43Å; L132-M145 HydrophobicContact CD2-CG 4.16Å
133A96.2Very high94.2Very high11 Ų1136.8 Ų36.89%0.09120%0.202CC..EExtended strand (participates in β ladder)trans-137.4132.6165.300000111.9I60 L61 M143 Y144I60-A133 CarbonylContact O-C 3.53Å; I60-A133 WeakPolarHBondContact O-CA 3.47Å; L61-A133 HydrophobicContact CG-CB 4.29Å; A133-M143 CarbonylContact O-C 3.55Å; A133-M143 WeakPolarHBondContact O-CA 3.47Å; A133-M143 VanDerWaalsContact O-SD 3.41Å; A133-Y144 HydrophobicContact CB-CD2 4.38Å; A133-Y144 PolarHBondContact N-O 2.9Å; A133-Y144 PolarHBondContact O-N 3.25Å
134L96.3Very high94.4Very high2 Ų234.7 Ų34.71%0.0119%0.185CC..EExtended strand (participates in β ladder)trans-107.3105.7172.3-74.7163000108.1A59 I60 V89 L103 F120 V141 M143A59-L134 CarbonylContact C-O 3.56Å; A59-L134 VanDerWaalsContact CA-O 3.25Å; A59-L134 WeakPolarHBondContact CA-O 3.38Å; I60-L134 HydrophobicContact CB-CB 4.46Å; I60-L134 PolarHBondContact N-O 2.99Å; I60-L134 PolarHBondContact O-N 2.69Å; V89-L134 HydrophobicContact CB-CD1 4.47Å; V89-L134 HydrophobicContact CG1-CD1 3.94Å; V89-L134 HydrophobicContact CG2-CD1 3.63Å; L103-L134 HydrophobicContact CB-CD1 4.26Å; L103-L134 HydrophobicContact CD1-CD1 4.43Å; F120-L134 HydrophobicContact CD2-CD2 4.01Å; F120-L134 HydrophobicContact CE2-CD2 3.55Å; L134-V141 HydrophobicContact CD2-CG1 3.81Å; L134-M143 HydrophobicContact CD1-CE 4.41Å; L134-M143 HydrophobicContact CD2-CE 3.3Å; L134-M143 HydrophobicContact CD2-SD 4.09Å; L134-M143 HydrophobicContact CG-CE 3.76Å; L134-M143 HydrophobicContact CG-SD 4.27Å
135K95.8Very high94.6Very high28 Ų2836.3 Ų36.312%0.12219%0.191CC..EExtended strand (participates in β ladder)trans-89123.5172.6-165.5-174.1172-167.50109.2E137 V141 T142 Y144 L195 L201K135-E137 WeakPolarHBondContact CE-OE2 3.48Å; K135-E137 IonicContact NZ-OE2 2.79Å; K135-E137 PolarHBondContact NZ-OE2 3.49Å; K135-V141 CarbonylContact O-C 3.53Å; K135-V141 VanDerWaalsContact O-CA 3.26Å; K135-V141 WeakPolarHBondContact O-CA 3.28Å; K135-T142 PolarHBondContact N-O 3.39Å; K135-T142 PolarHBondContact O-N 3.31Å; K135-Y144 HydrophobicContact CB-CE2 4.02Å; K135-L195 HydrophobicContact CD-CD1 4.32Å; K135-L195 HydrophobicContact CG-CD1 3.61Å; K135-L201 HydrophobicContact CB-CD1 3.46Å; K135-L201 VanDerWaalsContact CB-CD1 3.46Å; K135-L201 HydrophobicContact CD-CD1 3.89Å; K135-L201 HydrophobicContact CD-CG 4.4Å; K135-L201 HydrophobicContact CG-CD1 3.58Å; K135-L201 HydrophobicContact CG-CG 4.45Å
136V94.9Very high94.7Very high0 Ų039.4 Ų39.40%021%0.208CC..EExtended strand (participates in β ladder)trans-112.8116.6175-171.70000108.9D57 F58 L103 E140 V141D57-V136 CarbonylContact C-O 3.12Å; D57-V136 VanDerWaalsContact CA-O 3.28Å; D57-V136 WeakPolarHBondContact CA-O 3.47Å; F58-V136 HydrophobicContact CD1-CB 4.26Å; F58-V136 HydrophobicContact CD2-CB 4.46Å; F58-V136 HydrophobicContact CD2-CG2 4.24Å; F58-V136 HydrophobicContact CE1-CB 4.01Å; F58-V136 HydrophobicContact CE1-CG1 4.13Å; F58-V136 HydrophobicContact CE1-CG2 4.21Å; F58-V136 HydrophobicContact CE2-CB 4.22Å; F58-V136 HydrophobicContact CE2-CG2 3.67Å; F58-V136 HydrophobicContact CG-CB 4.48Å; F58-V136 HydrophobicContact CZ-CB 4Å; F58-V136 HydrophobicContact CZ-CG1 4.31Å; F58-V136 HydrophobicContact CZ-CG2 3.66Å; F58-V136 PolarHBondContact N-O 3.36Å; F58-V136 PolarHBondContact O-N 2.83Å; L103-V136 HydrophobicContact CD2-CG2 3.64Å; V136-E140 WeakPolarHBondContact CA-O 3.49Å; V136-V141 HydrophobicContact CG1-CG2 4.42Å; V136-V141 HydrophobicContact CG2-CG2 4.25Å
137E93.3Very high94.6Very high78 Ų7842.3 Ų42.336%0.36423%0.228SC..EExtended strand (participates in β ladder)trans-139115.2-179.1-172.7175175.500109.9K135 A139 E140K135-E137 WeakPolarHBondContact CE-OE2 3.48Å; K135-E137 IonicContact NZ-OE2 2.79Å; K135-E137 PolarHBondContact NZ-OE2 3.49Å; E137-A139 PolarHBondContact O-N 3.41Å; E137-E140 PolarHBondContact N-O 2.93Å; E137-E140 PolarHBondContact O-N 2.79Å
138G91.3Very high94.7Very high40 Ų4044 Ų4441%0.41223%0.233SC..THydrogen-bonded Turntrans62.4-107.1178.200000113D57 R157D57-G138 PolarHBondContact OD1-N 3.25Å; G138-R157 PolarHBondContact O-NE 2.91Å; G138-R157 PolarHBondContact O-NH2 2.86Å
139A94.2Very high94.9Very high50 Ų5045.8 Ų45.841%0.41324%0.236SC..THydrogen-bonded Turntrans-113.817176.500000112E137 T154 V155E137-A139 PolarHBondContact O-N 3.41Å; A139-T154 CarbonylContact O-C 3.51Å; A139-T154 WeakPolarHBondContact O-CA 3.38Å; A139-V155 PolarHBondContact O-N 2.77Å
140E96.7Very high95Very high84 Ų8446.4 Ų46.439%0.39324%0.241SC..EExtended strand (participates in β ladder)trans-118.4140.8-176.4-62.4-176.2170.300110.8V136 E137 M152 L153V136-E140 WeakPolarHBondContact CA-O 3.49Å; E137-E140 PolarHBondContact N-O 2.93Å; E137-E140 PolarHBondContact O-N 2.79Å; E140-M152 HydrophobicContact CB-CG 4.25Å; E140-M152 HydrophobicContact CB-SD 4.21Å; E140-M152 HydrophobicContact CG-CE 4.44Å; E140-M152 HydrophobicContact CG-SD 3.97Å; E140-L153 WeakPolarHBondContact CA-O 3.34Å
141V97.1Very high95.2Very high0 Ų050 Ų500%026%0.257CS..EExtended strand (participates in β ladder)trans-117.8118.5166.4-1760000107.6L103 A118 F120 L134 K135 V136 M152 L153 V155L103-V141 HydrophobicContact CD2-CG1 4.15Å; L103-V141 HydrophobicContact CD2-CG2 3.96Å; A118-V141 HydrophobicContact CB-CB 3.94Å; A118-V141 HydrophobicContact CB-CG1 3.95Å; A118-V141 HydrophobicContact CB-CG2 4.1Å; F120-V141 HydrophobicContact CE2-CG1 3.88Å; F120-V141 HydrophobicContact CZ-CB 4.31Å; F120-V141 HydrophobicContact CZ-CG1 3.9Å; L134-V141 HydrophobicContact CD2-CG1 3.81Å; K135-V141 CarbonylContact O-C 3.53Å; K135-V141 VanDerWaalsContact O-CA 3.26Å; K135-V141 WeakPolarHBondContact O-CA 3.28Å; V136-V141 HydrophobicContact CG1-CG2 4.42Å; V136-V141 HydrophobicContact CG2-CG2 4.25Å; V141-M152 WeakPolarHBondContact O-CA 3.18Å; V141-L153 PolarHBondContact N-O 2.75Å; V141-L153 PolarHBondContact O-N 2.99Å; V141-V155 HydrophobicContact CB-CG1 4.2Å; V141-V155 HydrophobicContact CG2-CB 4.34Å; V141-V155 HydrophobicContact CG2-CG1 3.68Å; V141-V155 HydrophobicContact CG2-CG2 3.71Å
142T97.9Very high95.4Very high13 Ų1350.8 Ų50.88%0.0826%0.261CS..EExtended strand (participates in β ladder)trans-106.9125.2174.7-56.80000109.7K135 Y144 R149 M152K135-T142 PolarHBondContact N-O 3.39Å; K135-T142 PolarHBondContact O-N 3.31Å; T142-Y144 HydrophobicContact CG2-CD2 4.14Å; T142-Y144 HydrophobicContact CG2-CE2 3.48Å; T142-Y144 VanDerWaalsContact CG2-CE2 3.48Å; T142-R149 HydrophobicContact CG2-CG 3.84Å; T142-M152 HydrophobicContact CG2-CB 4.32Å; T142-M152 WeakPolarHBondContact OG1-CG 3.32Å
143M97.5Very high95.5Very high0 Ų052.8 Ų52.80%027%0.272CS..EExtended strand (participates in β ladder)trans-89.8136.4172.1178.760.979.300110.3V101 F120 A133 L134 F150 E151V101-M143 HydrophobicContact CB-CE 3.64Å; V101-M143 HydrophobicContact CG1-CE 3.34Å; V101-M143 HydrophobicContact CG2-CE 4.46Å; F120-M143 HydrophobicContact CB-CB 4.38Å; F120-M143 HydrophobicContact CB-CE 4.16Å; F120-M143 HydrophobicContact CB-CG 4.31Å; F120-M143 HydrophobicContact CD1-CB 3.57Å; F120-M143 HydrophobicContact CD1-CG 4.37Å; F120-M143 HydrophobicContact CD2-CB 3.8Å; F120-M143 HydrophobicContact CD2-CE 3.49Å; F120-M143 VanDerWaalsContact CD2-CE 3.49Å; F120-M143 HydrophobicContact CD2-CG 4.29Å; F120-M143 HydrophobicContact CE1-CB 3.61Å; F120-M143 HydrophobicContact CE2-CB 3.87Å; F120-M143 HydrophobicContact CE2-CE 4.13Å; F120-M143 HydrophobicContact CG-CB 3.64Å; F120-M143 HydrophobicContact CG-CE 4Å; F120-M143 HydrophobicContact CG-CG 4.07Å; F120-M143 HydrophobicContact CZ-CB 3.77Å; A133-M143 CarbonylContact O-C 3.55Å; A133-M143 WeakPolarHBondContact O-CA 3.47Å; A133-M143 VanDerWaalsContact O-SD 3.41Å; L134-M143 HydrophobicContact CD1-CE 4.41Å; L134-M143 HydrophobicContact CD2-CE 3.3Å; L134-M143 HydrophobicContact CD2-SD 4.09Å; L134-M143 HydrophobicContact CG-CE 3.76Å; L134-M143 HydrophobicContact CG-SD 4.27Å; M143-F150 HydrophobicContact CB-CB 4.35Å; M143-F150 HydrophobicContact CG-CB 4.08Å; M143-F150 HydrophobicContact CG-CD1 4.46Å; M143-F150 PolarHBondContact O-N 3.43Å; M143-E151 PolarHBondContact N-O 2.96Å
144Y96.9Very high95.6Very high32 Ų3257.7 Ų57.713%0.12530%0.301CS..EExtended strand (participates in β ladder)trans-119.1136.8167.2-59.8-102.5000109.2L132 A133 K135 T142 Q148 R149 L201L132-Y144 CarbonylContact C-O 3.57Å; L132-Y144 WeakPolarHBondContact CA-O 3.43Å; A133-Y144 HydrophobicContact CB-CD2 4.38Å; A133-Y144 PolarHBondContact N-O 2.9Å; A133-Y144 PolarHBondContact O-N 3.25Å; K135-Y144 HydrophobicContact CB-CE2 4.02Å; T142-Y144 HydrophobicContact CG2-CD2 4.14Å; T142-Y144 HydrophobicContact CG2-CE2 3.48Å; T142-Y144 VanDerWaalsContact CG2-CE2 3.48Å; Y144-Q148 CarbonylContact C-O 3.59Å; Y144-Q148 WeakPolarHBondContact CA-O 3.46Å; Y144-R149 HydrophobicContact CD1-CB 4.03Å; Y144-R149 HydrophobicContact CE1-CB 3.85Å; Y144-R149 HydrophobicContact CE1-CG 4.43Å; Y144-L201 HydrophobicContact CD2-CD1 4.27Å; Y144-L201 HydrophobicContact CE2-CB 4.49Å; Y144-L201 HydrophobicContact CE2-CD1 3.96Å
145M95.1Very high95.6Very high48 Ų4858.2 Ų58.224%0.23630%0.304CS..EExtended strand (participates in β ladder)trans-123.8126.4173.4-171.7-177.9104.900108.5L122 T130 Q131 L132 C147 Q148L122-M145 HydrophobicContact CD1-SD 4.08Å; L122-M145 HydrophobicContact CD2-SD 4.4Å; T130-M145 HydrophobicContact CG2-CG 3.87Å; Q131-M145 CarbonylContact O-C 3.56Å; Q131-M145 WeakPolarHBondContact O-CA 3.31Å; L132-M145 HydrophobicContact CD2-CG 4.16Å; M145-C147 VanDerWaalsContact C-N 3.29Å; M145-C147 PolarHBondContact O-N 2.7Å; M145-Q148 PolarHBondContact N-O 2.99Å; M145-Q148 PolarHBondContact O-N 2.93Å
146N93.6Very high95.5Very high70 Ų7062.4 Ų62.437%0.37432%0.324SS..THydrogen-bonded Turntrans48.950.4-178.9-60.2-29.4000112.4Q131 Q148Q131-N146 PolarHBondContact N-OD1 2.85Å; Q131-N146 PolarHBondContact O-N 2.73Å; N146-Q148 PolarHBondContact O-N 2.95Å; N146-Q148 VanDerWaalsContact O-N 3.12Å
147C91.1Very high95.3Very high77 Ų7763.2 Ų63.252%0.5233%0.327SS..THydrogen-bonded Turntrans63.69.1-179.2-55.70000115.6Q131 M145Q131-C147 PolarHBondContact OE1-SG 2.9Å; M145-C147 VanDerWaalsContact C-N 3.29Å; M145-C147 PolarHBondContact O-N 2.7Å
148Q93.4Very high95.2Very high150 Ų15067.2 Ų67.270%0.70134%0.339SS*.EExtended strand (participates in β ladder)trans-110.1140.3175.4-62.2-174.40.800110.7Y144 M145 N146 F150Y144-Q148 CarbonylContact C-O 3.59Å; Y144-Q148 WeakPolarHBondContact CA-O 3.46Å; M145-Q148 PolarHBondContact N-O 2.99Å; M145-Q148 PolarHBondContact O-N 2.93Å; N146-Q148 PolarHBondContact O-N 2.95Å; N146-Q148 VanDerWaalsContact O-N 3.12Å; Q148-F150 PolarHBondContact O-N 2.81Å
149R95.3Very high95.2Very high153 Ų15367 Ų6758%0.57733%0.33SS*.EExtended strand (participates in β ladder)trans-64.2123.8173.6-179.6178.7178-178.20.6108.7T142 Y144T142-R149 HydrophobicContact CG2-CG 3.84Å; Y144-R149 HydrophobicContact CD1-CB 4.03Å; Y144-R149 HydrophobicContact CE1-CB 3.85Å; Y144-R149 HydrophobicContact CE1-CG 4.43Å
150F95.8Very high95.2Very high81 Ų8172.6 Ų72.636%0.35535%0.345SS..EExtended strand (participates in β ladder)trans-91.5-62.2178.2-177.7-96.8000110.7L122 M143 Q148L122-F150 HydrophobicContact CD2-CD1 3.45Å; L122-F150 VanDerWaalsContact CD2-CD1 3.45Å; L122-F150 HydrophobicContact CD2-CD2 3.73Å; L122-F150 HydrophobicContact CD2-CE1 3.37Å; L122-F150 HydrophobicContact CD2-CE2 3.63Å; L122-F150 HydrophobicContact CD2-CG 3.64Å; L122-F150 HydrophobicContact CD2-CZ 3.45Å; L122-F150 VanDerWaalsContact CD2-CZ 3.45Å; M143-F150 HydrophobicContact CB-CB 4.35Å; M143-F150 HydrophobicContact CG-CB 4.08Å; M143-F150 HydrophobicContact CG-CD1 4.46Å; M143-F150 PolarHBondContact O-N 3.43Å; Q148-F150 PolarHBondContact O-N 2.81Å
151E97.6Very high95Very high83 Ų8371.4 Ų71.439%0.38834%0.34SS..EExtended strand (participates in β ladder)trans-156159.4-176.1-178174.3-153.900109.6F120 M143 L153F120-E151 HydrophobicContact CD1-CB 3.88Å; F120-E151 HydrophobicContact CD1-CG 4.23Å; F120-E151 HydrophobicContact CE1-CB 4.06Å; F120-E151 HydrophobicContact CE1-CG 4.25Å; M143-E151 PolarHBondContact N-O 2.96Å; E151-L153 HydrophobicContact CG-CD2 4.34Å
152M98Very high94.9Very high60 Ų6071.5 Ų71.530%0.29634%0.34SS..EExtended strand (participates in β ladder)trans-129.2134.7172177.5-92.4-85.900109.5E140 V141 T142E140-M152 HydrophobicContact CB-CG 4.25Å; E140-M152 HydrophobicContact CB-SD 4.21Å; E140-M152 HydrophobicContact CG-CE 4.44Å; E140-M152 HydrophobicContact CG-SD 3.97Å; V141-M152 WeakPolarHBondContact O-CA 3.18Å; T142-M152 HydrophobicContact CG2-CB 4.32Å; T142-M152 WeakPolarHBondContact OG1-CG 3.32Å
153L98.4Very high94.8Very high48 Ų4874.1 Ų74.125%0.25135%0.354SS..EExtended strand (participates in β ladder)trans-119.7135.1178.3-61.7177.3000109.9A118 F120 E140 V141 E151 V155A118-L153 HydrophobicContact CB-CD1 4.21Å; F120-L153 HydrophobicContact CD1-CD1 4.15Å; F120-L153 HydrophobicContact CD1-CG 4.36Å; F120-L153 HydrophobicContact CE1-CB 4.48Å; F120-L153 HydrophobicContact CE1-CD1 3.78Å; F120-L153 HydrophobicContact CE1-CG 3.68Å; F120-L153 HydrophobicContact CE2-CD1 4.45Å; F120-L153 HydrophobicContact CZ-CB 4.45Å; F120-L153 HydrophobicContact CZ-CD1 3.94Å; F120-L153 HydrophobicContact CZ-CG 4.05Å; E140-L153 WeakPolarHBondContact CA-O 3.34Å; V141-L153 PolarHBondContact N-O 2.75Å; V141-L153 PolarHBondContact O-N 2.99Å; E151-L153 HydrophobicContact CG-CD2 4.34Å; L153-V155 HydrophobicContact CB-CG1 4.38Å
154T98Very high94.7Very high114 Ų11474.2 Ų74.270%0.69935%0.354SS*.EExtended strand (participates in β ladder)trans-78.7127.4165.7-50.70000108.9A139A139-T154 CarbonylContact O-C 3.51Å; A139-T154 WeakPolarHBondContact O-CA 3.38Å
155V96.7Very high94.8Very high14 Ų1475.2 Ų75.29%0.08536%0.362CS..  trans-125.1159.8-173.7-54.90000111.5I117 A118 A139 V141 L153 R157I117-V155 HydrophobicContact CD1-CG2 4.38Å; I117-V155 WeakPolarHBondContact O-CG1 3.18Å; A118-V155 HydrophobicContact CB-CG1 4.03Å; A139-V155 PolarHBondContact O-N 2.77Å; V141-V155 HydrophobicContact CB-CG1 4.2Å; V141-V155 HydrophobicContact CG2-CB 4.34Å; V141-V155 HydrophobicContact CG2-CG1 3.68Å; V141-V155 HydrophobicContact CG2-CG2 3.71Å; L153-V155 HydrophobicContact CB-CG1 4.38Å; V155-R157 HydrophobicContact CG2-CG 3.86Å
156H92.8Very high94.8Very high115 Ų11579.2 Ų79.253%0.53238%0.38SS..  trans-109.6107.7173.7-171.353.6000111.8R158H156-R158 WeakPolarHBondContact NE2-CD 3.4Å; H156-R158 PolarHBondContact NE2-NE 2.9Å; H156-R158 PolarHBondContact NE2-NH2 3.32Å; H156-R158 VanDerWaalsContact NE2-NH2 3.18Å
157R91.2Very high95Very high18 Ų1878.4 Ų78.47%0.06838%0.383CS..  trans-94.6117.1-179.1-55.3-166.9-67.8160.3-5.4111R56 D57 Y105 I117 G138 V155 P159R56-R157 PolarHBondContact O-NH1 3.03Å; R56-R157 PolarHBondContact O-NH2 2.79Å; D57-R157 IonicContact OD1-NH2 2.68Å; D57-R157 PolarHBondContact OD1-NH2 2.95Å; D57-R157 VanDerWaalsContact OD1-NH2 3.1Å; Y105-R157 HydrophobicContact CE1-CB 4.37Å; I117-R157 HydrophobicContact CD1-CG 4.15Å; G138-R157 PolarHBondContact O-NE 2.91Å; G138-R157 PolarHBondContact O-NH2 2.86Å; V155-R157 HydrophobicContact CG2-CG 3.86Å; R157-P159 CarbonylContact C-O 3.53Å; R157-P159 CarbonylContact O-C 3.51Å
158R89.9Confident95.3Very high161 Ų16174.9 Ų74.961%0.60836%0.359SS*.SBendtrans-129114169.8-71.6-173171.1157.210.7107.9R115 H156R115-R158 PolarHBondContact NH2-O 3.36Å; H156-R158 WeakPolarHBondContact NE2-CD 3.4Å; H156-R158 PolarHBondContact NE2-NE 2.9Å; H156-R158 PolarHBondContact NE2-NH2 3.32Å; H156-R158 VanDerWaalsContact NE2-NH2 3.18Å
159P93.1Very high95.5Very high36 Ų3670.1 Ų70.123%0.23434%0.336CS..SBendcis-64.8171.7-8.133.7-41.8000112.2Y105 D107 R157 Q161 L162Y105-P159 VanDerWaalsContact CE1-O 3.29Å; Y105-P159 WeakPolarHBondContact CE1-O 3.3Å; Y105-P159 PolarHBondContact OH-O 2.89Å; D107-P159 VanDerWaalsContact CB-CD 3.49Å; R157-P159 CarbonylContact C-O 3.53Å; R157-P159 CarbonylContact O-C 3.51Å; P159-Q161 VanDerWaalsContact CB-O 3.31Å; P159-Q161 WeakPolarHBondContact CB-O 3.26Å; P159-Q161 WeakPolarHBondContact CG-O 3.33Å; P159-Q161 PolarHBondContact O-N 3.4Å; P159-L162 HydrophobicContact CG-CD2 4.12Å
160K92.4Very high95.6Very high167 Ų16762.9 Ų62.973%0.72631%0.309SS*.SBendtrans-67.6-21.4168.7-65.5-173.9179-176.80112.4
161Q92.8Very high95.7Very high59 Ų5959.5 Ų59.528%0.27629%0.294SS..SBendtrans-146.3124.6-177-171.8178.722.400108.2R53 F54 Y105 P159R53-Q161 HydrophobicContact CG-CG 4.37Å; F54-Q161 VanDerWaalsContact O-CD 3.23Å; F54-Q161 WeakPolarHBondContact O-CG 3.5Å; F54-Q161 PolarHBondContact O-NE2 2.99Å; Y105-Q161 WeakPolarHBondContact OH-CA 3.19Å; Y105-Q161 PolarHBondContact OH-N 3.31Å; P159-Q161 VanDerWaalsContact CB-O 3.31Å; P159-Q161 WeakPolarHBondContact CB-O 3.26Å; P159-Q161 WeakPolarHBondContact CG-O 3.33Å; P159-Q161 PolarHBondContact O-N 3.4Å
162L95.2Very high95.6Very high2 Ų255.6 Ų55.61%0.0128%0.275CS..  trans-68146.9179.5-65.3171.2000110.9F54 E86 L87 Y105 S106 P159 F164F54-L162 HydrophobicContact CB-CB 3.95Å; F54-L162 PolarHBondContact N-O 3.45Å; E86-L162 VanDerWaalsContact O-CD1 3.31Å; E86-L162 WeakPolarHBondContact O-CD1 3.5Å; L87-L162 HydrophobicContact CB-CD1 3.77Å; L87-L162 HydrophobicContact CD1-CD1 4.18Å; L87-L162 HydrophobicContact CG-CD1 4.39Å; Y105-L162 HydrophobicContact CD1-CD2 3.89Å; Y105-L162 HydrophobicContact CD1-CG 4.41Å; Y105-L162 HydrophobicContact CD2-CD1 3.79Å; Y105-L162 HydrophobicContact CD2-CD2 4.4Å; Y105-L162 HydrophobicContact CD2-CG 4.11Å; Y105-L162 HydrophobicContact CE1-CD2 3.47Å; Y105-L162 VanDerWaalsContact CE1-CD2 3.47Å; Y105-L162 HydrophobicContact CE1-CG 3.85Å; Y105-L162 HydrophobicContact CE2-CD1 3.59Å; Y105-L162 HydrophobicContact CE2-CD2 4.07Å; Y105-L162 HydrophobicContact CE2-CG 3.52Å; Y105-L162 HydrophobicContact CG-CD1 4.35Å; Y105-L162 HydrophobicContact CG-CD2 4.34Å; Y105-L162 PolarHBondContact OH-N 2.88Å; S106-L162 VanDerWaalsContact O-CD2 3.22Å; S106-L162 WeakPolarHBondContact O-CD2 3.35Å; P159-L162 HydrophobicContact CG-CD2 4.12Å; L162-F164 HydrophobicContact CB-CE1 4.16Å; L162-F164 HydrophobicContact CB-CZ 4.29Å; L162-F164 HydrophobicContact CD1-CE1 3.85Å; L162-F164 HydrophobicContact CD1-CZ 4Å
163N95.3Very high95.4Very high69 Ų6952.8 Ų52.837%0.36926%0.262SS..BIsolated β-bridgetrans-133.597.1171.7-171.417.1000107.8R52R52-N163 WeakPolarHBondContact CG-OD1 3.42Å; R52-N163 WeakPolarHBondContact O-CA 3.35Å; R52-N163 PolarHBondContact O-OD1 3.11Å
164F96.8Very high95.3Very high1 Ų151.4 Ų51.40%0.00425%0.254CS..  trans-66.6153.1-176-57.9-58.6000111.1Y46 M50 R52 F54 V77 E86 L87 L162Y46-F164 HydrophobicContact CD2-CB 4.11Å; Y46-F164 AromaticContact CD2-CD2 3.68Å; Y46-F164 HydrophobicContact CD2-CD2 3.68Å; Y46-F164 HydrophobicContact CD2-CE2 4.36Å; Y46-F164 HydrophobicContact CD2-CG 4.09Å; Y46-F164 HydrophobicContact CE1-CB 4.21Å; Y46-F164 HydrophobicContact CE2-CB 3.54Å; Y46-F164 AromaticContact CE2-CD2 3.51Å; Y46-F164 HydrophobicContact CE2-CD2 3.51Å; Y46-F164 AromaticContact CE2-CG 3.88Å; Y46-F164 HydrophobicContact CE2-CG 3.88Å; M50-F164 HydrophobicContact CB-CE2 4.47Å; M50-F164 HydrophobicContact SD-CE2 4.34Å; R52-F164 WeakPolarHBondContact CG-O 3.38Å; R52-F164 PolarHBondContact O-N 3.22Å; F54-F164 HydrophobicContact CB-CD2 4.39Å; F54-F164 HydrophobicContact CB-CE2 3.65Å; F54-F164 HydrophobicContact CB-CZ 4.05Å; F54-F164 AromaticContact CD2-CE2 3.7Å; F54-F164 HydrophobicContact CD2-CE2 3.7Å; F54-F164 HydrophobicContact CD2-CZ 4.15Å; F54-F164 AromaticContact CG-CE2 3.84Å; F54-F164 HydrophobicContact CG-CE2 3.84Å; F54-F164 HydrophobicContact CG-CZ 4.04Å; V77-F164 HydrophobicContact CB-CE1 4.04Å; V77-F164 HydrophobicContact CB-CZ 4.39Å; V77-F164 HydrophobicContact CG1-CD1 3.68Å; V77-F164 HydrophobicContact CG1-CE1 3.69Å; V77-F164 HydrophobicContact CG1-CG 4.22Å; V77-F164 HydrophobicContact CG1-CZ 4.2Å; V77-F164 HydrophobicContact CG2-CE1 4.5Å; V77-F164 HydrophobicContact CG2-CZ 4.35Å; E86-F164 HydrophobicContact CB-CD1 3.83Å; E86-F164 HydrophobicContact CB-CE1 3.74Å; E86-F164 HydrophobicContact CG-CD1 4.38Å; E86-F164 WeakPolarHBondContact OE1-CA 3.46Å; L87-F164 HydrophobicContact CB-CE1 4.1Å; L87-F164 HydrophobicContact CB-CZ 4.09Å; L87-F164 HydrophobicContact CD2-CZ 4.2Å; L162-F164 HydrophobicContact CB-CE1 4.16Å; L162-F164 HydrophobicContact CB-CZ 4.29Å; L162-F164 HydrophobicContact CD1-CE1 3.85Å; L162-F164 HydrophobicContact CD1-CZ 4Å
165D97.5Very high95.2Very high53 Ų5346 Ų4628%0.28322%0.221SC..  trans-68.4160.1168.3-165.8-90.7000110.5Y46 P80 A167 S168Y46-D165 WeakPolarHBondContact CE1-O 3.29Å; Y46-D165 PolarHBondContact OH-O 3.06Å; P80-D165 HydrophobicContact CG-CB 3.77Å; P80-D165 VanDerWaalsContact CG-OD1 3.29Å; P80-D165 WeakPolarHBondContact CG-OD1 3.48Å; D165-A167 VanDerWaalsContact C-N 3.27Å; D165-A167 PolarHBondContact O-N 3.4Å; D165-A167 PolarHBondContact OD1-N 2.99Å; D165-S168 WeakPolarHBondContact CB-OG 3.31Å; D165-S168 PolarHBondContact N-OG 2.89Å; D165-S168 PolarHBondContact O-N 2.85Å
166E96.2Very high95.1Very high132 Ų13245.3 Ų45.362%0.61722%0.217SC*.THydrogen-bonded Turntrans-69.4-28.1177.4-68-172.7177.200112.6R52R52-E166 IonicContact NH1-OE1 2.66Å
167A97.4Very high95.1Very high54 Ų5444.1 Ų44.145%0.44622%0.22SC..THydrogen-bonded Turntrans-98.78.9-18000000113.7P80 D165P80-A167 HydrophobicContact CB-CB 3.87Å; P80-A167 HydrophobicContact CG-CB 3.74Å; D165-A167 VanDerWaalsContact C-N 3.27Å; D165-A167 PolarHBondContact O-N 3.4Å; D165-A167 PolarHBondContact OD1-N 2.99Å
168S98Very high95.2Very high2 Ų248.4 Ų48.41%0.01424%0.243CC..  trans-59.3156171.8-65.20000111.3Y46 V78 E86 D165Y46-S168 VanDerWaalsContact CD1-O 3.27Å; Y46-S168 WeakPolarHBondContact CD1-O 3.08Å; V78-S168 CarbonylContact O-C 3.57Å; V78-S168 VanDerWaalsContact O-CA 3.28Å; V78-S168 WeakPolarHBondContact O-CA 3.32Å; V78-S168 WeakPolarHBondContact O-CB 3.49Å; E86-S168 VanDerWaalsContact OE2-CB 3.29Å; E86-S168 WeakPolarHBondContact OE2-CB 3.37Å; E86-S168 PolarHBondContact OE2-OG 2.86Å; D165-S168 WeakPolarHBondContact CB-OG 3.31Å; D165-S168 PolarHBondContact N-OG 2.89Å; D165-S168 PolarHBondContact O-N 2.85Å
169K97.9Very high95.3Very high51 Ų5143.4 Ų43.422%0.22223%0.228CC..EExtended strand (participates in β ladder)trans-126.7139.2-173.7-60.3167-139.6160.30109.5V43 V77 V78 P80 D82 Y171V43-K169 HydrophobicContact CG2-CB 3.94Å; V43-K169 HydrophobicContact CG2-CD 4.16Å; V43-K169 HydrophobicContact CG2-CG 4.34Å; V77-K169 CarbonylContact C-O 3.54Å; V77-K169 VanDerWaalsContact CA-O 3.3Å; V77-K169 WeakPolarHBondContact CA-O 3.22Å; V78-K169 PolarHBondContact N-O 3.3Å; V78-K169 PolarHBondContact O-N 3.06Å; P80-K169 PolarHBondContact O-NZ 3.28Å; P80-K169 VanDerWaalsContact O-NZ 3.08Å; D82-K169 IonicContact OD1-NZ 3.2Å; D82-K169 PolarHBondContact OD1-NZ 2.57Å; D82-K169 IonicContact OD2-NZ 3.41Å; D82-K169 PolarHBondContact OD2-NZ 3.05Å; K169-Y171 HydrophobicContact CB-CD2 4.19Å; K169-Y171 HydrophobicContact CB-CE2 3.65Å; K169-Y171 HydrophobicContact CD-CE2 4.25Å
170L97.3Very high94.8Very high0 Ų045.2 Ų45.20%024%0.235CC..EExtended strand (participates in β ladder)trans-92.3123.1167.9171.764.9000108.4L10 A13 V43 V44 H49 M50 F75 V77 I172L10-L170 HydrophobicContact CD1-CD1 4.48Å; L10-L170 HydrophobicContact CD2-CD2 4.17Å; A13-L170 HydrophobicContact CB-CD2 4.28Å; V43-L170 WeakPolarHBondContact CA-O 3.31Å; V44-L170 HydrophobicContact CG2-CB 4.01Å; V44-L170 HydrophobicContact CG2-CD2 4.12Å; V44-L170 HydrophobicContact CG2-CG 4.33Å; V44-L170 PolarHBondContact N-O 2.84Å; V44-L170 PolarHBondContact O-N 3.46Å; H49-L170 HydrophobicContact CB-CD2 3.92Å; M50-L170 HydrophobicContact CE-CD1 4.42Å; F75-L170 HydrophobicContact CB-CD1 4.39Å; F75-L170 HydrophobicContact CD2-CD1 4.06Å; V77-L170 HydrophobicContact CG2-CD1 4.2Å; L170-I172 HydrophobicContact CD1-CD1 4.21Å; L170-I172 HydrophobicContact CD2-CD1 4.37Å; L170-I172 HydrophobicContact CG-CD1 4.23Å
171Y96.6Very high94.6Very high11 Ų1142 Ų424%0.04322%0.221CC..EExtended strand (participates in β ladder)trans-108.2142.4170.6-67.6-91.1000110.2V42 V43 F75 A76 V78 D82 K169 Q174 G176V42-Y171 VanDerWaalsContact O-CA 3.31Å; V42-Y171 WeakPolarHBondContact O-CA 3.41Å; V43-Y171 HydrophobicContact CB-CD1 3.74Å; V43-Y171 HydrophobicContact CB-CE1 3.56Å; V43-Y171 HydrophobicContact CG1-CE1 4.47Å; V43-Y171 HydrophobicContact CG2-CD1 3.82Å; V43-Y171 HydrophobicContact CG2-CD2 4.44Å; V43-Y171 HydrophobicContact CG2-CE1 3.38Å; V43-Y171 HydrophobicContact CG2-CE2 4.09Å; V43-Y171 HydrophobicContact CG2-CG 4.34Å; F75-Y171 CarbonylContact C-O 3.58Å; F75-Y171 WeakPolarHBondContact CA-O 3.39Å; F75-Y171 WeakPolarHBondContact CB-O 3.46Å; A76-Y171 PolarHBondContact N-O 2.96Å; A76-Y171 PolarHBondContact O-N 3.2Å; V78-Y171 HydrophobicContact CB-CD2 4.07Å; V78-Y171 HydrophobicContact CB-CE2 3.93Å; V78-Y171 HydrophobicContact CG2-CD2 3.58Å; V78-Y171 HydrophobicContact CG2-CE2 3.89Å; D82-Y171 PolarHBondContact OD1-OH 2.98Å; K169-Y171 HydrophobicContact CB-CD2 4.19Å; K169-Y171 HydrophobicContact CB-CE2 3.65Å; K169-Y171 HydrophobicContact CD-CE2 4.25Å; Y171-Q174 WeakPolarHBondContact CB-O 3.37Å; Y171-Q174 HydrophobicContact CD1-CG 4.11Å; Y171-G176 VanDerWaalsContact CE1-CA 3.41Å; Y171-G176 VanDerWaalsContact CZ-CA 3.42Å
172I95.2Very high94.3Very high0 Ų042 Ų420%023%0.226CC..EExtended strand (participates in β ladder)trans-112.4138.6169.9-50.8-61.8000108L10 L11 A13 F36 V42 F75 L170 Q174 L187 I190L10-I172 HydrophobicContact CB-CD1 4.08Å; L11-I172 HydrophobicContact CD2-CG2 4.09Å; A13-I172 HydrophobicContact CB-CD1 4.47Å; A13-I172 HydrophobicContact CB-CG1 4.06Å; F36-I172 HydrophobicContact CE1-CB 4.41Å; F36-I172 HydrophobicContact CE1-CG2 3.84Å; F36-I172 HydrophobicContact CE2-CG2 4.47Å; F36-I172 HydrophobicContact CZ-CG2 3.64Å; V42-I172 HydrophobicContact CB-CB 3.94Å; V42-I172 HydrophobicContact CB-CG1 4.27Å; V42-I172 HydrophobicContact CG1-CB 4.04Å; V42-I172 HydrophobicContact CG1-CG1 3.81Å; V42-I172 HydrophobicContact CG2-CB 4.5Å; V42-I172 PolarHBondContact O-N 2.68Å; F75-I172 HydrophobicContact CB-CD1 4.01Å; L170-I172 HydrophobicContact CD1-CD1 4.21Å; L170-I172 HydrophobicContact CD2-CD1 4.37Å; L170-I172 HydrophobicContact CG-CD1 4.23Å; I172-Q174 PolarHBondContact O-N 3.34Å; I172-Q174 VanDerWaalsContact O-N 3.16Å; I172-L187 HydrophobicContact CG2-CD1 4.13Å; I172-I190 HydrophobicContact CG2-CD1 4.46Å
173A94.9Very high93.9Very high2 Ų242 Ų422%0.01723%0.226CC..SBendtrans59.917.4-18000000115.5F36 Y73 L74 P182 F183F36-A173 HydrophobicContact CB-CB 3.87Å; F36-A173 HydrophobicContact CD1-CB 3.37Å; F36-A173 HydrophobicContact CD2-CB 4.25Å; F36-A173 HydrophobicContact CE1-CB 3.91Å; F36-A173 HydrophobicContact CG-CB 3.56Å; Y73-A173 CarbonylContact O-C 3.34Å; Y73-A173 WeakPolarHBondContact O-CA 3.45Å; L74-A173 PolarHBondContact O-N 3.49Å; A173-P182 CarbonylContact O-C 3.56Å; A173-P182 WeakPolarHBondContact O-CA 3.29Å; A173-F183 HydrophobicContact CB-CB 4.22Å; A173-F183 PolarHBondContact O-N 3.4Å
174Q95.1Very high93.5Very high19 Ų1939.8 Ų39.89%0.08922%0.215CC..SBendtrans-169.1178.4174.154.7163.3-18.800110.6N41 Y73 Y171 I172N41-Q174 PolarHBondContact OD1-NE2 3.2Å; Y73-Q174 PolarHBondContact O-N 2.66Å; Y171-Q174 WeakPolarHBondContact CB-O 3.37Å; Y171-Q174 HydrophobicContact CD1-CG 4.11Å; I172-Q174 PolarHBondContact O-N 3.34Å; I172-Q174 VanDerWaalsContact O-N 3.16Å
175A96Very high93Very high0 Ų039.8 Ų39.80%022%0.215CC..  trans-127.439.9175.500000113.7Y73 A76 V78 V85 L179Y73-A175 HydrophobicContact CD1-CB 4.36Å; Y73-A175 HydrophobicContact CD2-CB 3.29Å; Y73-A175 HydrophobicContact CE2-CB 3.5Å; Y73-A175 HydrophobicContact CG-CB 3.76Å; A76-A175 HydrophobicContact CB-CB 3.69Å; V78-A175 HydrophobicContact CG2-CB 4.31Å; V85-A175 HydrophobicContact CG2-CB 3.91Å; A175-L179 HydrophobicContact CB-CB 4.24Å
176G94.7Very high92.2Very high0 Ų037.3 Ų37.30%020%0.202CC..Hα-helixtrans79.2176.5177.900000114.3Y171 I178 N180Y171-G176 VanDerWaalsContact CE1-CA 3.41Å; Y171-G176 VanDerWaalsContact CZ-CA 3.42Å; G176-I178 PolarHBondContact O-N 2.89Å; G176-N180 WeakPolarHBondContact O-CA 3.49Å; G176-N180 PolarHBondContact O-N 2.97Å
177P93.4Very high91.3Very high90 Ų9031 Ų3158%0.58417%0.173SC*.Hα-helixtrans-72.5-25.4-165.126.6-35.2000114.7D82D82-P177 HydrophobicContact CB-CG 4.33Å
178I92.9Very high90.1Very high108 Ų10829.3 Ų29.355%0.55416%0.157SC*.Hα-helixtrans-89.9-58.6-176-57.6176.1000110.8F81 D82 T83 G176 N180F81-I178 WeakPolarHBondContact O-CD1 3.41Å; D82-I178 HydrophobicContact CB-CD1 4.32Å; D82-I178 HydrophobicContact CB-CG1 4.44Å; D82-I178 WeakPolarHBondContact O-CB 3.21Å; T83-I178 HydrophobicContact CG2-CD1 4.05Å; G176-I178 PolarHBondContact O-N 2.89Å; I178-N180 VanDerWaalsContact C-N 3.29Å; I178-N180 PolarHBondContact O-N 2.74Å
179L92.3Very high89Confident56 Ų5631.8 Ų31.829%0.29317%0.166SC..Hα-helixtrans-64.2-40.5178.7-69162.1000110.9V78 V85 A175V78-L179 HydrophobicContact CG1-CD1 3.92Å; V85-L179 HydrophobicContact CG2-CD1 3.62Å; A175-L179 HydrophobicContact CB-CB 4.24Å
180N83.3Confident88.1Confident73 Ų7329.4 Ų29.439%0.3916%0.155SC..  trans50.2-156.1178.7-151.8-9.9000111G176 I178 P182G176-N180 WeakPolarHBondContact O-CA 3.49Å; G176-N180 PolarHBondContact O-N 2.97Å; I178-N180 VanDerWaalsContact C-N 3.29Å; I178-N180 PolarHBondContact O-N 2.74Å; N180-P182 WeakPolarHBondContact OD1-CD 3.37Å
181K88.1Confident87Confident100 Ų10029.7 Ų29.744%0.43516%0.157SC..  trans92.164.9-165.4-53-93.7-174.31560111.4Y73 E92Y73-K181 HydrophobicContact CD2-CB 3.96Å; Y73-K181 HydrophobicContact CE2-CB 4.29Å; Y73-K181 HydrophobicContact CE2-CG 4.41Å; Y73-K181 PolarHBondContact N-O 3.39Å; E92-K181 IonicContact OE1-NZ 3.29Å; E92-K181 PolarHBondContact OE1-NZ 3.41Å
182P86.5Confident85.8Confident58 Ų5829.3 Ų29.338%0.37716%0.155SC..  trans-67.4141.3178.132.4-32000109.1A173 N180A173-P182 CarbonylContact O-C 3.56Å; A173-P182 WeakPolarHBondContact O-CA 3.29Å; N180-P182 WeakPolarHBondContact OD1-CD 3.37Å
183F85.7Confident84.5Confident3 Ų330 Ų301%0.01316%0.16CC..  trans-108.5120.8-175.1-167.8-130.7000110.8V64 E66 G71 G72 Y73 L74 L91 A173 A185 L187V64-F183 HydrophobicContact CG2-CE1 3.83Å; V64-F183 HydrophobicContact CG2-CZ 4.16Å; E66-F183 HydrophobicContact CG-CE1 4.39Å; E66-F183 HydrophobicContact CG-CE2 3.61Å; E66-F183 HydrophobicContact CG-CZ 3.31Å; E66-F183 VanDerWaalsContact OE1-CE2 3.26Å; E66-F183 WeakPolarHBondContact OE1-CE2 3.34Å; E66-F183 WeakPolarHBondContact OE1-CZ 3.44Å; G71-F183 WeakPolarHBondContact O-CD2 3.49Å; G72-F183 VanDerWaalsContact N-CD2 3.31Å; Y73-F183 WeakPolarHBondContact O-CB 3.43Å; L74-F183 HydrophobicContact CD2-CD1 3.72Å; L74-F183 HydrophobicContact CD2-CE1 3.15Å; L74-F183 HydrophobicContact CD2-CZ 3.91Å; L74-F183 HydrophobicContact CG-CD1 4.46Å; L74-F183 HydrophobicContact CG-CE1 4.11Å; L91-F183 HydrophobicContact CB-CE2 4.29Å; L91-F183 HydrophobicContact CB-CZ 4.44Å; L91-F183 HydrophobicContact CD2-CZ 4.01Å; A173-F183 HydrophobicContact CB-CB 4.22Å; A173-F183 PolarHBondContact O-N 3.4Å; F183-A185 HydrophobicContact CD1-CB 3.56Å; F183-A185 HydrophobicContact CE1-CB 3.23Å; F183-A185 HydrophobicContact CE2-CB 4.42Å; F183-A185 HydrophobicContact CG-CB 4.28Å; F183-A185 HydrophobicContact CZ-CB 3.78Å; F183-L187 HydrophobicContact CE1-CD2 4.48Å
184V87.1Confident83Confident23 Ų2330.5 Ų30.514%0.13916%0.163CC..  trans-97.297.4178.7-171.90000108.9F36 P38 D67F36-V184 WeakPolarHBondContact O-CA 3.25Å; P38-V184 HydrophobicContact CG-CG2 3.74Å; D67-V184 HydrophobicContact CB-CG1 4.26Å; D67-V184 PolarHBondContact N-O 3.25Å
185A87.3Confident81.2Confident0 Ų031 Ų310%017%0.166CC..EExtended strand (participates in β ladder)trans-159165.9-173.500000112F36 V64 R65 F183F36-A185 PolarHBondContact N-O 2.96Å; F36-A185 PolarHBondContact O-N 2.93Å; V64-A185 HydrophobicContact CG2-CB 4.08Å; R65-A185 WeakPolarHBondContact O-CA 3.04Å; R65-A185 WeakPolarHBondContact O-CB 3.36Å; F183-A185 HydrophobicContact CD1-CB 3.56Å; F183-A185 HydrophobicContact CE1-CB 3.23Å; F183-A185 HydrophobicContact CE2-CB 4.42Å; F183-A185 HydrophobicContact CG-CB 4.28Å; F183-A185 HydrophobicContact CZ-CB 3.78Å
186V79.6Confident78.6Confident2 Ų231.6 Ų31.61%0.01217%0.172CC..EExtended strand (participates in β ladder)trans-101.8122164.4-169.80000109.4A25 S33 F34 R65 W129A25-V186 HydrophobicContact CB-CG1 3.61Å; S33-V186 WeakPolarHBondContact OG-CG1 3.31Å; F34-V186 CarbonylContact O-C 3.48Å; F34-V186 WeakPolarHBondContact O-CA 3.2Å; R65-V186 PolarHBondContact N-O 2.85Å; R65-V186 PolarHBondContact O-N 3.21Å; W129-V186 HydrophobicContact CH2-CB 3.93Å; W129-V186 HydrophobicContact CH2-CG1 3.69Å; W129-V186 HydrophobicContact CZ2-CG1 4.37Å
187L79.1Confident75.9Confident0 Ų034 Ų340%020%0.196CC..EExtended strand (participates in β ladder)trans-109.1121.5178.4-62.6169.3000110.1L11 S33 F34 F36 V64 L74 I172 F183 I190L11-L187 HydrophobicContact CD1-CB 4.3Å; L11-L187 HydrophobicContact CD2-CB 4.15Å; L11-L187 HydrophobicContact CD2-CD1 4.46Å; S33-L187 WeakPolarHBondContact CA-O 2.91Å; S33-L187 VanDerWaalsContact CB-O 3.28Å; S33-L187 WeakPolarHBondContact CB-O 2.97Å; F34-L187 PolarHBondContact N-O 2.85Å; F34-L187 PolarHBondContact O-N 2.92Å; F36-L187 HydrophobicContact CD2-CD1 3.92Å; F36-L187 HydrophobicContact CD2-CG 4.25Å; F36-L187 HydrophobicContact CE2-CB 3.99Å; F36-L187 HydrophobicContact CE2-CD1 3.61Å; F36-L187 HydrophobicContact CE2-CG 4.07Å; F36-L187 HydrophobicContact CZ-CD1 4.22Å; V64-L187 HydrophobicContact CB-CD2 3.84Å; V64-L187 HydrophobicContact CG2-CD2 3.62Å; L74-L187 HydrophobicContact CD2-CD2 3.47Å; L74-L187 VanDerWaalsContact CD2-CD2 3.47Å; I172-L187 HydrophobicContact CG2-CD1 4.13Å; F183-L187 HydrophobicContact CE1-CD2 4.48Å; L187-I190 HydrophobicContact CD1-CD1 3.79Å; L187-I190 HydrophobicContact CD2-CD1 4.31Å; L187-I190 HydrophobicContact CD2-CG1 4.49Å
188V71.5Confident73.3Confident18 Ų1836.9 Ų36.911%0.10921%0.207CC..EExtended strand (participates in β ladder)trans-89-35.7174178.60000110.4L11 G27 L31 T63 W129L11-V188 VanDerWaalsContact CD1-O 3.31Å; L11-V188 WeakPolarHBondContact CD1-O 3.45Å; G27-V188 VanDerWaalsContact CA-CG2 3.47Å; L31-V188 HydrophobicContact CB-CG1 4.03Å; L31-V188 HydrophobicContact CD1-CG1 4.18Å; T63-V188 HydrophobicContact CG2-CB 3.84Å; T63-V188 HydrophobicContact CG2-CG1 4.36Å; T63-V188 HydrophobicContact CG2-CG2 4Å; T63-V188 PolarHBondContact O-N 3.26Å; W129-V188 HydrophobicContact CE3-CG2 4.04Å; W129-V188 HydrophobicContact CH2-CG2 3.35Å; W129-V188 HydrophobicContact CZ2-CG2 4.24Å; W129-V188 HydrophobicContact CZ3-CB 4.43Å; W129-V188 HydrophobicContact CZ3-CG2 3.24Å
189R74.9Confident70.9Confident54 Ų5440.2 Ų40.220%0.20421%0.212CC..EExtended strand (participates in β ladder)trans-156.3134.6-168.3-176.3-178.2-74.7-118.13.2110.3E7 I62 T63 D191 Y206E7-R189 IonicContact OE1-NH1 3.4Å; I62-R189 WeakPolarHBondContact CA-O 3.39Å; T63-R189 PolarHBondContact N-O 3.1Å; R189-D191 WeakPolarHBondContact CD-OD2 3.4Å; R189-D191 HydrophobicContact CG-CB 4.23Å; R189-D191 WeakPolarHBondContact CG-OD2 3.39Å; R189-D191 IonicContact CZ-OD2 2.73Å; R189-D191 VanDerWaalsContact CZ-OD2 3.29Å; R189-D191 IonicContact NE-OD2 3.99Å; R189-D191 PolarHBondContact NE-OD2 2.83Å; R189-D191 IonicContact NH1-OD2 2.9Å; R189-D191 PolarHBondContact NH1-OD2 2.9Å; R189-Y206 PolarHBondContact NH1-OH 2.75Å
190I78.1Confident68.5Low0 Ų041.2 Ų41.20%022%0.222CC..EExtended strand (participates in β ladder)trans-136.394.1159.6-56.1-179.2000105.8L10 L11 L61 I62 L74 F75 I172 L187L10-I190 HydrophobicContact CB-CB 4.2Å; L10-I190 HydrophobicContact CB-CG2 4.15Å; L10-I190 WeakPolarHBondContact CB-O 3.15Å; L10-I190 HydrophobicContact CD1-CG2 3.77Å; L10-I190 HydrophobicContact CG-CG2 4.22Å; L10-I190 PolarHBondContact N-O 3.27Å; L11-I190 HydrophobicContact CD2-CD1 4.34Å; L11-I190 HydrophobicContact CD2-CG1 4.33Å; L11-I190 HydrophobicContact CG-CG1 4.49Å; L61-I190 CarbonylContact O-C 3.55Å; L61-I190 WeakPolarHBondContact O-CA 3.4Å; I62-I190 HydrophobicContact CG1-CG1 4.38Å; I62-I190 HydrophobicContact CG1-CG2 4.25Å; L74-I190 HydrophobicContact CB-CD1 4.18Å; L74-I190 WeakPolarHBondContact O-CD1 3.17Å; F75-I190 HydrophobicContact CB-CD1 4.39Å; F75-I190 HydrophobicContact CD1-CG2 3.69Å; F75-I190 HydrophobicContact CE1-CG2 4.16Å; F75-I190 HydrophobicContact CG-CG2 4.35Å; I172-I190 HydrophobicContact CG2-CD1 4.46Å; L187-I190 HydrophobicContact CD1-CD1 3.79Å; L187-I190 HydrophobicContact CD2-CD1 4.31Å; L187-I190 HydrophobicContact CD2-CG1 4.49Å
191D74.3Confident66.8Low6 Ų639.3 Ų39.33%0.03221%0.212CC..EExtended strand (participates in β ladder)trans-105.4136.1179.8-61.6-25.7000109.7E7 I8 D9 I60 L61 R189E7-D191 HydrophobicContact CG-CB 4.32Å; I8-D191 WeakPolarHBondContact O-CA 3.31Å; D9-D191 WeakPolarHBondContact CA-OD1 3.24Å; I60-D191 CarbonylContact C-O 3.56Å; I60-D191 WeakPolarHBondContact CA-O 3.38Å; L61-D191 HydrophobicContact CB-CB 4.4Å; L61-D191 PolarHBondContact N-O 2.66Å; L61-D191 PolarHBondContact O-N 2.68Å; R189-D191 WeakPolarHBondContact CD-OD2 3.4Å; R189-D191 HydrophobicContact CG-CB 4.23Å; R189-D191 WeakPolarHBondContact CG-OD2 3.39Å; R189-D191 IonicContact CZ-OD2 2.73Å; R189-D191 VanDerWaalsContact CZ-OD2 3.29Å; R189-D191 IonicContact NE-OD2 3.99Å; R189-D191 PolarHBondContact NE-OD2 2.83Å; R189-D191 IonicContact NH1-OD2 2.9Å; R189-D191 PolarHBondContact NH1-OD2 2.9Å
192K71.1Confident64.6Low3 Ų337.9 Ų37.91%0.01322%0.218CC..EExtended strand (participates in β ladder)trans-101.2123.9165.3167.9-112.5164.2-163.30108.3E7 I8 F54 F55 A59E7-K192 CarbonylContact C-O 3.58Å; E7-K192 WeakPolarHBondContact CA-O 3.36Å; I8-K192 HydrophobicContact CB-CD 4.2Å; I8-K192 HydrophobicContact CD1-CD 3.83Å; I8-K192 VanDerWaalsContact CD1-NZ 3.32Å; I8-K192 HydrophobicContact CG1-CD 4.05Å; I8-K192 PolarHBondContact N-O 3.21Å; I8-K192 PolarHBondContact O-N 3.33Å; F54-K192 HydrophobicContact CE2-CD 3.99Å; F54-K192 HydrophobicContact CE2-CG 4.28Å; F54-K192 HydrophobicContact CZ-CD 4.16Å; F54-K192 HydrophobicContact CZ-CG 3.97Å; F55-K192 VanDerWaalsContact CD2-CE 3.49Å; A59-K192 WeakPolarHBondContact O-CA 3.47Å
193V68.2Low62.2Low16 Ų1638 Ų3810%0.09722%0.224CC..EExtended strand (participates in β ladder)trans-110127.6177.1178.20000108.8E7 A59 L61E7-V193 HydrophobicContact CG-CG2 4.19Å; A59-V193 HydrophobicContact CB-CB 4.46Å; A59-V193 PolarHBondContact N-O 2.97Å; A59-V193 PolarHBondContact O-N 3.41Å; L61-V193 HydrophobicContact CD1-CB 4.08Å; L61-V193 HydrophobicContact CD1-CG2 3.64Å; L61-V193 HydrophobicContact CD2-CG2 4.44Å
194V64.1Low59.8Low12 Ų1240.1 Ų40.17%0.07324%0.242CC..EExtended strand (participates in β ladder)trans-77.4123.9169.9177.70000108.2V6 F55 G196V6-V194 HydrophobicContact CB-CB 4.35Å; V6-V194 HydrophobicContact CB-CG2 3.76Å; V6-V194 HydrophobicContact CG2-CG2 4.44Å; V6-V194 WeakPolarHBondContact O-CG2 3.19Å; V6-V194 PolarHBondContact O-N 3.31Å; F55-V194 HydrophobicContact CB-CG2 4.47Å; F55-V194 HydrophobicContact CD1-CB 4.18Å; F55-V194 HydrophobicContact CD1-CG1 3.41Å; F55-V194 VanDerWaalsContact CD1-CG1 3.41Å; F55-V194 HydrophobicContact CD1-CG2 3.62Å; F55-V194 HydrophobicContact CD2-CG2 3.49Å; F55-V194 VanDerWaalsContact CD2-CG2 3.49Å; F55-V194 HydrophobicContact CE1-CB 4.29Å; F55-V194 HydrophobicContact CE1-CG1 3.69Å; F55-V194 HydrophobicContact CE1-CG2 3.58Å; F55-V194 HydrophobicContact CE2-CG2 3.47Å; F55-V194 VanDerWaalsContact CE2-CG2 3.47Å; F55-V194 HydrophobicContact CG-CB 4.39Å; F55-V194 HydrophobicContact CG-CG1 3.97Å; F55-V194 HydrophobicContact CG-CG2 3.56Å; F55-V194 HydrophobicContact CZ-CG1 4.47Å; F55-V194 HydrophobicContact CZ-CG2 3.51Å; V194-G196 PolarHBondContact O-N 2.9Å
195L58Low57.3Low30 Ų3043.8 Ų43.816%0.15727%0.267CS..  trans-78.399.6178.9-66.1173.8000109F58 A59 K135 L201F58-L195 WeakPolarHBondContact O-CD1 3.46Å; A59-L195 HydrophobicContact CB-CD1 4.4Å; A59-L195 HydrophobicContact CB-CD2 4.05Å; A59-L195 HydrophobicContact CB-CG 4.27Å; K135-L195 HydrophobicContact CD-CD1 4.32Å; K135-L195 HydrophobicContact CG-CD1 3.61Å; L195-L201 HydrophobicContact CD2-CD2 4.06Å; L195-L201 HydrophobicContact CD2-CG 4.43Å
196G41.6Very low54.9Low12 Ų1248.1 Ų48.112%0.12428%0.284CS..  trans-97.289.8172.600000111.7N3 V194N3-G196 VanDerWaalsContact CG-C 3.47Å; N3-G196 WeakPolarHBondContact ND2-CA 3.48Å; N3-G196 PolarHBondContact ND2-O 2.88Å; N3-G196 WeakPolarHBondContact OD1-CA 3.5Å; V194-G196 PolarHBondContact O-N 2.9Å
197G37.3Very low52.6Low50 Ų5053.3 Ų53.352%0.51531%0.312SS..SBendtrans79.1166.1174.500000113.1N3 R199N3-G197 PolarHBondContact ND2-N 3.14Å; G197-R199 PolarHBondContact O-N 2.89Å
198D38.9Very low50.4Low150 Ų15058.7 Ų58.780%0.80234%0.339SS*.SBendtrans-66.256.6-167.8-97.2-26.6000115.2
199R41.4Very low48.3Very low179 Ų17966 Ų6668%0.67537%0.372SS*.  trans-90.4123.4164.1-79.4-171.2-178-168.32.4110.1G197 L201G197-R199 PolarHBondContact O-N 2.89Å; R199-L201 PolarHBondContact O-N 2.92Å
200P43Very low46Very low76 Ų7669.1 Ų69.149%0.49440%0.397SS..  trans-64.3128.4168.824.8-29.4000108.4A202 A203P200-A202 HydrophobicContact CB-CB 4.45Å; P200-A202 PolarHBondContact O-N 3.03Å; P200-A203 HydrophobicContact CG-CB 4.24Å; P200-A203 WeakPolarHBondContact O-CB 3.39Å; P200-A203 PolarHBondContact O-N 3.09Å
201L48.2Very low43.7Very low33 Ų3378.6 Ų78.617%0.17344%0.438CS..G310 helixtrans-54.4-20.7173.8-74.3169.8000113A59 K135 Y144 L195 R199 A203 A204A59-L201 HydrophobicContact CB-CD1 3.84Å; A59-L201 HydrophobicContact CB-CD2 3.79Å; A59-L201 HydrophobicContact CB-CG 4.42Å; K135-L201 HydrophobicContact CB-CD1 3.46Å; K135-L201 VanDerWaalsContact CB-CD1 3.46Å; K135-L201 HydrophobicContact CD-CD1 3.89Å; K135-L201 HydrophobicContact CD-CG 4.4Å; K135-L201 HydrophobicContact CG-CD1 3.58Å; K135-L201 HydrophobicContact CG-CG 4.45Å; Y144-L201 HydrophobicContact CD2-CD1 4.27Å; Y144-L201 HydrophobicContact CE2-CB 4.49Å; Y144-L201 HydrophobicContact CE2-CD1 3.96Å; L195-L201 HydrophobicContact CD2-CD2 4.06Å; L195-L201 HydrophobicContact CD2-CG 4.43Å; R199-L201 PolarHBondContact O-N 2.92Å; L201-A203 PolarHBondContact O-N 2.82Å; L201-A203 VanDerWaalsContact O-N 3.14Å; L201-A204 PolarHBondContact O-N 2.98Å
202A40.7Very low41.4Very low70 Ų7082.8 Ų82.858%0.57947%0.468SS*.G310 helixtrans-61.3-13.6170.900000113.9P200P200-A202 HydrophobicContact CB-CB 4.45Å; P200-A202 PolarHBondContact O-N 3.03Å
203A36.2Very low39.4Very low60 Ų6090.4 Ų90.450%0.49650%0.501SS..G310 helixtrans-106.815.7-178.300000113.7P200 L201 P205P200-A203 HydrophobicContact CG-CB 4.24Å; P200-A203 WeakPolarHBondContact O-CB 3.39Å; P200-A203 PolarHBondContact O-N 3.09Å; L201-A203 PolarHBondContact O-N 2.82Å; L201-A203 VanDerWaalsContact O-N 3.14Å; A203-P205 WeakPolarHBondContact O-CD 3.42Å
204A36.1Very low37.5Very low48 Ų4895.4 Ų95.440%0.39754%0.537SS..  trans-63.6107.916000000106.9L201 Y206L201-A204 PolarHBondContact O-N 2.98Å; A204-Y206 HydrophobicContact CB-CE2 4.31Å; A204-Y206 PolarHBondContact O-N 3.45Å
205P32.8Very low35.9Very low100 Ų100100.5 Ų100.565%0.64956%0.563SS**  trans-76.593.3172.831.7-20.2000104.4A203 N207A203-P205 WeakPolarHBondContact O-CD 3.42Å; P205-N207 HydrophobicContact CB-CB 4.28Å; P205-N207 PolarHBondContact O-N 2.99Å
206Y38Very low34.6Very low92 Ų92104 Ų10436%0.36159%0.588SS.*  trans-69.361.5144.4-63.7-69.2000107.5R189 A204 I208R189-Y206 PolarHBondContact NH1-OH 2.75Å; A204-Y206 HydrophobicContact CB-CE2 4.31Å; A204-Y206 PolarHBondContact O-N 3.45Å; Y206-I208 VanDerWaalsContact C-N 3.29Å; Y206-I208 PolarHBondContact O-N 2.76Å; Y206-I208 VanDerWaalsContact O-N 3.09Å
207N30.3Very low34Very low111 Ų111111.9 Ų111.959%0.59463%0.626SS**  trans-66.5100.4154.6-99.7-29.1000104.6P205 H209P205-N207 HydrophobicContact CB-CB 4.28Å; P205-N207 PolarHBondContact O-N 2.99Å; N207-H209 PolarHBondContact O-N 2.76Å
208I34.7Very low33.6Very low113 Ų113116.6 Ų116.658%0.57964%0.639SS**THydrogen-bonded Turntrans-67.225.4175.2-62.1143.4000111.3Q29 Y206Q29-I208 VanDerWaalsContact NE2-CD1 3.32Å; Y206-I208 VanDerWaalsContact C-N 3.29Å; Y206-I208 PolarHBondContact O-N 2.76Å; Y206-I208 VanDerWaalsContact O-N 3.09Å
209H26.3Very low33.3Very low172 Ų172116.1 Ų116.180%0.79664%0.635SS**THydrogen-bonded Turntrans-111.45.7176.7-86-68.5000114.7N207N207-H209 PolarHBondContact O-N 2.76Å
210T27.6Very low32.7Very low119 Ų119112.5 Ų112.573%0.7364%0.643SS**SBendtrans-117.23.8-178.846.60000116.8S212T210-S212 PolarHBondContact O-N 3.4Å
211F28.6Very low32.2Very low199 Ų199113.7 Ų113.787%0.87365%0.654SS**  trans-90.761.5149.2-83.8-85000109.1F213F211-F213 PolarHBondContact O-N 2.69Å
212S27.3Very low31.5Very low94 Ų94118.2 Ų118.266%0.65768%0.677SS**  trans-61102148.3175.20000104.8T210 S214T210-S212 PolarHBondContact O-N 3.4Å; S212-S214 PolarHBondContact O-N 3.49Å
213F28.8Very low31.2Very low162 Ų162124.2 Ų124.271%0.71169%0.691SS**  trans-44113.4151.4-93.3-92.1000106.1F211 I215F211-F213 PolarHBondContact O-N 2.69Å; F213-I215 HydrophobicContact CB-CD1 3.83Å; F213-I215 HydrophobicContact CB-CG1 3.9Å; F213-I215 HydrophobicContact CD1-CD1 4.23Å; F213-I215 HydrophobicContact CD1-CG1 4.16Å; F213-I215 HydrophobicContact CG-CD1 4.17Å; F213-I215 HydrophobicContact CG-CG1 4.38Å; F213-I215 PolarHBondContact O-N 2.75Å
214S27.9Very low31.1Very low122 Ų122130.8 Ų130.885%0.85371%0.708SS**  trans-63.569.9149.3-65.80000107S212S212-S214 PolarHBondContact O-N 3.49Å
215I30.6Very low31Very low119 Ų119136.2 Ų136.261%0.6173%0.731SS**  trans-77.5120.6148.1-71.6155.9000102.9F213 L217F213-I215 HydrophobicContact CB-CD1 3.83Å; F213-I215 HydrophobicContact CB-CG1 3.9Å; F213-I215 HydrophobicContact CD1-CD1 4.23Å; F213-I215 HydrophobicContact CD1-CG1 4.16Å; F213-I215 HydrophobicContact CG-CD1 4.17Å; F213-I215 HydrophobicContact CG-CG1 4.38Å; F213-I215 PolarHBondContact O-N 2.75Å; I215-L217 PolarHBondContact O-N 2.87Å; I215-L217 VanDerWaalsContact O-N 3.14Å
216P29.6Very low31.1Very low104 Ų104139.7 Ų139.768%0.67574%0.743SS**  trans-54.3127172-15.527.1000107.6L218P216-L218 PolarHBondContact O-N 2.83Å
217L29.7Very low31Very low176 Ų176139.8 Ų139.892%0.92176%0.763SS**SBendtrans-61.477164.8-111.7122.5000108I215I215-L217 PolarHBondContact O-N 2.87Å; I215-L217 VanDerWaalsContact O-N 3.14Å
218L29.5Very low31.2Very low150 Ų150144.7 Ų144.779%0.78578%0.779SS**SBendtrans179.876.9173.5-101.5143.4000107.3P216P216-L218 PolarHBondContact O-N 2.83Å
219L31.2Very low31.3Very low139 Ų139142.8 Ų142.873%0.72879%0.787SS**SBendtrans168.9-2.7154.5-94.6147.4000114.2S221L219-S221 PolarHBondContact O-N 3.18Å; L219-S221 VanDerWaalsContact O-N 3.16Å
220A30.8Very low31.9Very low103 Ų103145.4 Ų145.485%0.85182%0.815SS**THydrogen-bonded Turntrans-79.216.5174.900000114.8
221S31.7Very low32.1Very low101 Ų101146.8 Ų146.871%0.70682%0.819SS**THydrogen-bonded Turntrans-100.719.2176.459.60000113.9L219L219-S221 PolarHBondContact O-N 3.18Å; L219-S221 VanDerWaalsContact O-N 3.16Å
222L34.1Very low32.3Very low128 Ų128144 Ų14467%0.6782%0.816SS**SBendtrans-130.56.3-176.1-85.3162.2000115.8
223F34.5Very low32.5Very low196 Ų196146.8 Ų146.886%0.8683%0.825SS**SBendtrans-128.67.8-178.6-86.7-82.3000115.8
224F32.9Very low32.8Very low198 Ų198145.9 Ų145.987%0.86883%0.831SS**SBendtrans-11618178-106.7-80.7000115.4
225D33.3Very low33.1Very low162 Ų162147.4 Ų147.487%0.86683%0.83SS**SBendtrans-110.918.3174.8-91.3-32.3000114.3
226L36.5Very low33.2Very low174 Ų174149.3 Ų149.391%0.91185%0.845SS**SBendtrans-130.914.3-177.2-101.7151.6000115.6
227A35.4Very low33.5Very low93 Ų93152.5 Ų152.577%0.76986%0.857SS**SBendtrans-136.43-179.700000116.7
228K34.7Very low33.8Very low215 Ų215150.7 Ų150.794%0.93585%0.852SS**SBendtrans-148.781.1170.9-70.8-169.7179.2178.40111.7
229G36.2Very low34.1Very low72 Ų72150.8 Ų150.874%0.74286%0.857SS**  trans154.4104.5165.400000113.3
230V38.3Very low34.4Very low228 Ų228151.8 Ų151.8100%1.38287%0.869SS**  trans860175.1-166.50000115.8

Retrieved 230 of 230 residues in 207.6 ms (Link to these results)

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