A0A5K4F5V4_SCHMA Loading...

Leishmanolysin-like peptidase

AlphaFold DB , UniProt , Accession A0A5K4F5V4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 192 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
1M26.3Very low63.7Low243 Ų243136.6 Ų136.6100%1.19763%0.633SS**  0105.90-85.5171.5148.800108L3M1-L3 PolarHBondContact O-N 3.03Å
2K34.7Very low66Low181 Ų181126 Ų12679%0.78759%0.586SS**  trans-64.3119.2164.1-86.1-176174.2-177.20106R4K2-R4 PolarHBondContact O-N 3.23Å; K2-R4 VanDerWaalsContact O-N 3.13Å
3L44.7Very low67.5Low149 Ų149122.3 Ų122.378%0.7857%0.573SS**  trans-50122.2170.5-84.2153.2000107.3M1 K5M1-L3 PolarHBondContact O-N 3.03Å; L3-K5 PolarHBondContact O-N 3.06Å
4R46.5Very low68.4Low241 Ų241116.6 Ų116.691%0.90955%0.548SS*.THydrogen-bonded Turntrans-52.2114.5-175.3-79.5178.8170.6-176.9-2.8109.9K2 Q6K2-R4 PolarHBondContact O-N 3.23Å; K2-R4 VanDerWaalsContact O-N 3.13Å; R4-Q6 PolarHBondContact O-N 2.03Å; R4-Q6 VanDerWaalsContact O-N 3.14Å
5K57Low69.1Low211 Ų211110.8 Ų110.892%0.91752%0.524SS*.THydrogen-bonded Turntrans42.951.7153.7-61.8-175.4176-175.70115.8L3L3-K5 PolarHBondContact O-N 3.06Å
6Q65.8Low69.6Low149 Ų149112.9 Ų112.970%0.69653%0.534SS*.  trans-69.1140.4153.9-73.3179.40.300107.8R4 I8R4-Q6 PolarHBondContact O-N 2.03Å; R4-Q6 VanDerWaalsContact O-N 3.14Å; Q6-I8 PolarHBondContact O-N 3.36Å
7D74.2Confident70.3Confident84 Ų84111.2 Ų111.245%0.44953%0.525SS..  trans-67.2118.2173-165.726000108.4Q9 K19D7-Q9 VanDerWaalsContact C-N 3.3Å; D7-Q9 PolarHBondContact OD2-NE2 2.97Å; D7-K19 IonicContact OD1-NZ 2.77Å; D7-K19 PolarHBondContact OD1-NZ 2.76Å
8I83.1Confident71.4Confident76 Ų76107 Ų10739%0.3951%0.505SS..  trans-95.717.4-176.757.6163.7000112Q6 F11 D13Q6-I8 PolarHBondContact O-N 3.36Å; I8-F11 HydrophobicContact CD1-CB 4.24Å; I8-F11 WeakPolarHBondContact O-CA 3.42Å; I8-F11 WeakPolarHBondContact O-CB 3.02Å; I8-F11 WeakPolarHBondContact O-CD2 3.49Å; I8-F11 PolarHBondContact O-N 3.16Å; I8-D13 HydrophobicContact CD1-CB 4.16Å
9Q85.9Confident72.5Confident42 Ų42104.1 Ų104.120%0.19649%0.49CS..THydrogen-bonded Turntrans-53139.7178.9-80.2-172.439.300111.3D7 C20 Y72D7-Q9 VanDerWaalsContact C-N 3.3Å; D7-Q9 PolarHBondContact OD2-NE2 2.97Å; Q9-C20 PolarHBondContact NE2-O 2.01Å; Q9-Y72 HydrophobicContact CG-CD2 4.12Å
10P89.9Confident73.6Confident41 Ų4198.9 Ų98.927%0.26647%0.466SS..THydrogen-bonded Turncis-81.7-5.910.534.2-36.8000114.5F66 T71 Y72P10-F66 HydrophobicContact CG-CE1 4.43Å; P10-T71 HydrophobicContact CB-CG2 4.24Å; P10-T71 HydrophobicContact CG-CG2 4.33Å; P10-T71 CarbonylContact O-C 3.55Å; P10-T71 WeakPolarHBondContact O-CA 3.41Å; P10-T71 WeakPolarHBondContact O-CB 3.46Å; P10-Y72 PolarHBondContact O-N 2.9Å
11F92.2Very high74.5Confident86 Ų8694.2 Ų94.238%0.37744%0.444SS..BIsolated β-bridgetrans-69.3153.7-177.5-52.6-71.5000112.7I8 F66 C69 P70 T71I8-F11 HydrophobicContact CD1-CB 4.24Å; I8-F11 WeakPolarHBondContact O-CA 3.42Å; I8-F11 WeakPolarHBondContact O-CB 3.02Å; I8-F11 WeakPolarHBondContact O-CD2 3.49Å; I8-F11 PolarHBondContact O-N 3.16Å; F11-F66 HydrophobicContact CE1-CB 4.49Å; F11-C69 HydrophobicContact CD1-CB 3.53Å; F11-C69 HydrophobicContact CE1-CB 3.49Å; F11-C69 VanDerWaalsContact CE1-CB 3.49Å; F11-P70 CarbonylContact C-O 3.59Å; F11-P70 VanDerWaalsContact CA-O 3.27Å; F11-P70 WeakPolarHBondContact CA-O 2.99Å; F11-T71 HydrophobicContact CD1-CG2 3.8Å; F11-T71 HydrophobicContact CE1-CG2 4.19Å
12C91.5Very high76.9Confident9 Ų985.5 Ų85.56%0.06140%0.402CS..  trans-126.2143.6177.554.10000112.2C30 P70 T71 Y72C12-C30 HydrophobicContact CB-CB 3.65Å; C12-C30 WeakPolarHBondContact CB-SG 3.06Å; C12-C30 VanDerWaalsContact SG-CA 3.52Å; C12-C30 WeakPolarHBondContact SG-CB 3.33Å; C12-C30 CovalentContact SG-SG 2.02Å; C12-C30 PolarHBondContact SG-SG 3.26Å; C12-P70 PolarHBondContact N-O 3.28Å; C12-P70 WeakPolarHBondContact SG-CB 3.35Å; C12-T71 VanDerWaalsContact SG-C 3.58Å; C12-T71 PolarHBondContact SG-N 3.11Å; C12-T71 VanDerWaalsContact SG-N 3.41Å; C12-Y72 HydrophobicContact CB-CD1 4.17Å; C12-Y72 HydrophobicContact CB-CD2 3.62Å; C12-Y72 HydrophobicContact CB-CE1 3.88Å; C12-Y72 HydrophobicContact CB-CE2 3.33Å; C12-Y72 HydrophobicContact CB-CG 4.03Å; C12-Y72 VanDerWaalsContact CB-CZ 3.47Å
13D85.4Confident78.9Confident78 Ų7883.3 Ų83.342%0.41739%0.39SS..SBendtrans-119.10.1176.566.6-15.2000112.9I8 T49I8-D13 HydrophobicContact CD1-CB 4.16Å; D13-T49 VanDerWaalsContact O-CB 3.27Å; D13-T49 WeakPolarHBondContact O-CB 3.47Å; D13-T49 PolarHBondContact O-OG1 2.84Å
14N81.1Confident80.7Confident42 Ų4279.1 Ų79.123%0.22537%0.368CS..  trans-139.6110176.6-174.1-33.4000110.5E16 H17 Y72N14-E16 PolarHBondContact OD1-N 3.35Å; N14-H17 HydrophobicContact CB-CB 4.41Å; N14-H17 PolarHBondContact ND2-CE1 3.34Å; N14-H17 PolarHBondContact ND2-ND1 3.06Å; N14-H17 PolarHBondContact OD1-N 3.21Å; N14-Y72 PolarHBondContact O-OH 3.22Å
15P78Confident82.8Confident30 Ų3070.6 Ų70.620%0.19534%0.338CS..THydrogen-bonded Turntrans-77.8-19.1-176.231.7-36.7000115.1C30 T49 F50P15-C30 HydrophobicContact CB-CB 4.32Å; P15-T49 WeakPolarHBondContact CD-O 2.96Å; P15-F50 HydrophobicContact CB-CD1 3.87Å; P15-F50 HydrophobicContact CB-CE1 4.21Å; P15-F50 HydrophobicContact CG-CB 4.37Å; P15-F50 HydrophobicContact CG-CD1 3.76Å; P15-F50 HydrophobicContact CG-CE1 4.38Å; P15-F50 HydrophobicContact CG-CG 4.25Å
16E77.3Confident84.6Confident144 Ų14460.6 Ų60.667%0.67329%0.294SS*.THydrogen-bonded Turntrans-82.4-19.1-178.8-61.4-167.3163.600112.5N14N14-E16 PolarHBondContact OD1-N 3.35Å
17H82.4Confident86Confident84 Ų8453.7 Ų53.739%0.38926%0.262SS..  trans-90.1117.2-176.6-70.5174.5000111.3N14 Y72N14-H17 HydrophobicContact CB-CB 4.41Å; N14-H17 PolarHBondContact ND2-CE1 3.34Å; N14-H17 PolarHBondContact ND2-ND1 3.06Å; N14-H17 PolarHBondContact OD1-N 3.21Å; H17-Y72 VanDerWaalsContact O-CE1 3.24Å; H17-Y72 WeakPolarHBondContact O-CE1 3.47Å
18Q90.1Very high87Confident36 Ų3649.7 Ų49.717%0.16824%0.241CC..  trans-72.5138.1161.5-67.6-173.8-37.900109.4I27 G28 R129 T130 S131Q18-I27 HydrophobicContact CB-CG2 4.08Å; Q18-G28 CarbonylContact C-O 3.31Å; Q18-G28 VanDerWaalsContact CA-O 3.24Å; Q18-G28 WeakPolarHBondContact CA-O 3.46Å; Q18-R129 VanDerWaalsContact OE1-CB 3.3Å; Q18-R129 VanDerWaalsContact OE1-CD 3.26Å; Q18-T130 PolarHBondContact N-OG1 2.95Å; Q18-T130 PolarHBondContact O-OG1 3.11Å; Q18-S131 VanDerWaalsContact CB-OG 3.24Å; Q18-S131 WeakPolarHBondContact CB-OG 3.05Å; Q18-S131 PolarHBondContact O-OG 3.48Å
19K92.1Very high87.4Confident51 Ų5150.7 Ų50.722%0.22224%0.24CC..EExtended strand (participates in β ladder)trans-125.8157.7179.1-88.4-156.3179177.30112D7 L21 G28 Y72 D112 S131D7-K19 IonicContact OD1-NZ 2.77Å; D7-K19 PolarHBondContact OD1-NZ 2.76Å; K19-L21 PolarHBondContact O-N 3.17Å; K19-G28 PolarHBondContact N-O 3.17Å; K19-G28 WeakPolarHBondContact O-CA 2.95Å; K19-G28 PolarHBondContact O-N 3.01Å; K19-Y72 HydrophobicContact CB-CD1 4.25Å; K19-Y72 HydrophobicContact CB-CE1 4.11Å; K19-Y72 HydrophobicContact CB-CE2 4.37Å; K19-Y72 HydrophobicContact CB-CG 4.49Å; K19-Y72 HydrophobicContact CD-CD2 4.33Å; K19-Y72 HydrophobicContact CD-CE2 3.68Å; K19-Y72 HydrophobicContact CG-CE1 4.23Å; K19-Y72 HydrophobicContact CG-CE2 4.18Å; K19-D112 VanDerWaalsContact CA-OD1 3.31Å; K19-D112 WeakPolarHBondContact CA-OD1 3.22Å; K19-S131 PolarHBondContact N-OG 3.18Å
20C94.1Very high87.8Confident1 Ų149 Ų491%0.00723%0.233CC..EExtended strand (participates in β ladder)trans-72.8124.4166.2-65.30000112.4Q9 N22 C110 F111 D112Q9-C20 PolarHBondContact NE2-O 2.01Å; C20-N22 PolarHBondContact O-N 3.06Å; C20-C110 WeakPolarHBondContact CA-SG 3.32Å; C20-C110 HydrophobicContact CB-CB 3.61Å; C20-C110 WeakPolarHBondContact CB-SG 3.25Å; C20-C110 WeakPolarHBondContact SG-CB 3.35Å; C20-C110 CovalentContact SG-SG 2.03Å; C20-C110 PolarHBondContact SG-SG 2.83Å; C20-F111 WeakPolarHBondContact SG-CA 3.46Å; C20-F111 PolarHBondContact SG-N 3.18Å; C20-D112 PolarHBondContact N-OD1 3.47Å; C20-D112 PolarHBondContact SG-N 3.02Å
21L92.4Very high87.9Confident0 Ų047.9 Ų47.90%023%0.226CC..EExtended strand (participates in β ladder)trans-84.487.9166.2-59.5-179.4000107.7K19 Y23 D24 K25 A26 M74K19-L21 PolarHBondContact O-N 3.17Å; L21-Y23 HydrophobicContact CB-CE1 3.98Å; L21-Y23 HydrophobicContact CB-CE2 4.34Å; L21-Y23 HydrophobicContact CD2-CE1 3.98Å; L21-Y23 WeakPolarHBondContact CD2-OH 3.42Å; L21-Y23 HydrophobicContact CG-CE1 4.49Å; L21-Y23 PolarHBondContact O-N 2.86Å; L21-D24 PolarHBondContact O-N 2.82Å; L21-K25 PolarHBondContact O-N 2.86Å; L21-A26 HydrophobicContact CB-CB 4.35Å; L21-A26 PolarHBondContact N-O 2.81Å; L21-A26 PolarHBondContact O-N 2.04Å; L21-M74 HydrophobicContact CD1-CB 3.99Å
22N75.7Confident87.9Confident61 Ų6146 Ų4633%0.32622%0.219SC..THydrogen-bonded Turntrans-60.8-31.2-170.5-71.7-39.8000113C20 D24C20-N22 PolarHBondContact O-N 3.06Å; N22-D24 VanDerWaalsContact C-N 3.3Å; N22-D24 PolarHBondContact O-N 3.43Å
23Y78.2Confident88Confident134 Ų13450.2 Ų50.253%0.52524%0.237SC..THydrogen-bonded Turntrans-64.4-32.5176.754.3-92.2000113.1L21L21-Y23 HydrophobicContact CB-CE1 3.98Å; L21-Y23 HydrophobicContact CB-CE2 4.34Å; L21-Y23 HydrophobicContact CD2-CE1 3.98Å; L21-Y23 WeakPolarHBondContact CD2-OH 3.42Å; L21-Y23 HydrophobicContact CG-CE1 4.49Å; L21-Y23 PolarHBondContact O-N 2.86Å
24D82.4Confident88.5Confident61 Ų6152.3 Ų52.333%0.32624%0.244SC..THydrogen-bonded Turntrans-106.6-3.6-178-86.9-31.9000114.1L21 N22 A26L21-D24 PolarHBondContact O-N 2.82Å; N22-D24 VanDerWaalsContact C-N 3.3Å; N22-D24 PolarHBondContact O-N 3.43Å; D24-A26 HydrophobicContact CB-CB 3.97Å; D24-A26 PolarHBondContact O-N 2.98Å
25K90.8Very high89.1Confident63 Ų6351.6 Ų51.627%0.27424%0.239SC..THydrogen-bonded Turntrans49.748.3-169.7-55.4-175.7178.8-171.60110.5L21 C85L21-K25 PolarHBondContact O-N 2.86Å; K25-C85 VanDerWaalsContact O-CB 3.23Å; K25-C85 WeakPolarHBondContact O-CB 3.18Å; K25-C85 PolarHBondContact O-N 3.02Å; K25-C85 PolarHBondContact O-SG 3.16Å; K25-C85 VanDerWaalsContact O-SG 3.35Å
26A95Very high89.9Confident0 Ų059.8 Ų59.80%027%0.272CS..EExtended strand (participates in β ladder)trans-128.6164.3-173.300000111.4L21 D24 M74 S83 V84L21-A26 HydrophobicContact CB-CB 4.35Å; L21-A26 PolarHBondContact N-O 2.81Å; L21-A26 PolarHBondContact O-N 2.04Å; D24-A26 HydrophobicContact CB-CB 3.97Å; D24-A26 PolarHBondContact O-N 2.98Å; A26-M74 HydrophobicContact CB-CB 4.28Å; A26-S83 VanDerWaalsContact CA-O 3.31Å; A26-S83 WeakPolarHBondContact CA-O 3.5Å; A26-V84 HydrophobicContact CB-CB 4.4Å; A26-V84 HydrophobicContact CB-CG2 3.93Å
27I94.6Very high90.7Very high5 Ų559 Ų593%0.02627%0.272CS..EExtended strand (participates in β ladder)trans-94.3122172.3-49.8178.5000108.4Q18 F75 S83 S131Q18-I27 HydrophobicContact CB-CG2 4.08Å; I27-F75 HydrophobicContact CB-CE1 4.07Å; I27-F75 HydrophobicContact CG2-CE1 3.98Å; I27-F75 HydrophobicContact CG2-CZ 4.44Å; I27-F75 WeakPolarHBondContact O-CD1 3.39Å; I27-F75 WeakPolarHBondContact O-CE1 3.47Å; I27-S83 PolarHBondContact N-O 2.91Å; I27-S83 WeakPolarHBondContact O-CB 3.21Å; I27-S83 PolarHBondContact O-OG 3.32Å; I27-S131 WeakPolarHBondContact CG2-OG 3.42Å
28G94.5Very high91.4Very high0 Ų060.1 Ų60.10%028%0.278CS..EExtended strand (participates in β ladder)trans-103.3152.1178.700000112.5Q18 K19 E73Q18-G28 CarbonylContact C-O 3.31Å; Q18-G28 VanDerWaalsContact CA-O 3.24Å; Q18-G28 WeakPolarHBondContact CA-O 3.46Å; K19-G28 PolarHBondContact N-O 3.17Å; K19-G28 WeakPolarHBondContact O-CA 2.95Å; K19-G28 PolarHBondContact O-N 3.01Å; G28-E73 CarbonylContact C-O 3.59Å; G28-E73 WeakPolarHBondContact CA-O 3.27Å
29Y92.4Very high91.7Very high96 Ų9659 Ų5938%0.37627%0.273SS..EExtended strand (participates in β ladder)trans-124.5150.9166.175.3-72.6000109.2V31 Y72 E73 F75Y29-V31 HydrophobicContact CD2-CG2 4.27Å; Y29-V31 HydrophobicContact CE1-CG2 4.04Å; Y29-V31 HydrophobicContact CE2-CB 4.49Å; Y29-V31 HydrophobicContact CE2-CG2 3.71Å; Y29-V31 PolarHBondContact O-N 3.42Å; Y29-Y72 CarbonylContact O-C 3.5Å; Y29-Y72 VanDerWaalsContact O-CA 3.31Å; Y29-Y72 WeakPolarHBondContact O-CA 3.32Å; Y29-E73 VanDerWaalsContact CD1-O 3.24Å; Y29-E73 WeakPolarHBondContact CD1-O 3.22Å; Y29-E73 PolarHBondContact N-O 2.82Å; Y29-E73 PolarHBondContact O-N 2.89Å; Y29-F75 HydrophobicContact CD1-CB 3.73Å; Y29-F75 AromaticContact CD1-CD1 3.77Å; Y29-F75 HydrophobicContact CD1-CD1 3.77Å; Y29-F75 HydrophobicContact CD1-CG 4.12Å; Y29-F75 HydrophobicContact CE1-CB 3.51Å; Y29-F75 HydrophobicContact CE1-CD1 4.43Å; Y29-F75 HydrophobicContact CE1-CG 4.39Å
30C93.3Very high91.9Very high7 Ų760.2 Ų60.25%0.04729%0.286CS..EExtended strand (participates in β ladder)trans-72.8116.8178.6-177.40000109.4C12 P15 T71 Y72C12-C30 HydrophobicContact CB-CB 3.65Å; C12-C30 WeakPolarHBondContact CB-SG 3.06Å; C12-C30 VanDerWaalsContact SG-CA 3.52Å; C12-C30 WeakPolarHBondContact SG-CB 3.33Å; C12-C30 CovalentContact SG-SG 2.02Å; C12-C30 PolarHBondContact SG-SG 3.26Å; P15-C30 HydrophobicContact CB-CB 4.32Å; C30-T71 CarbonylContact C-O 3.55Å; C30-T71 WeakPolarHBondContact CA-O 3.33Å; C30-Y72 HydrophobicContact CB-CD1 4.14Å; C30-Y72 HydrophobicContact CB-CE1 3.87Å
31V92Very high91.9Very high17 Ų1767 Ų6710%0.10332%0.322CS..EExtended strand (participates in β ladder)trans-86.7117.1-178.1-1780000109.6Y29 T71 E73Y29-V31 HydrophobicContact CD2-CG2 4.27Å; Y29-V31 HydrophobicContact CE1-CG2 4.04Å; Y29-V31 HydrophobicContact CE2-CB 4.49Å; Y29-V31 HydrophobicContact CE2-CG2 3.71Å; Y29-V31 PolarHBondContact O-N 3.42Å; V31-T71 PolarHBondContact N-O 2.91Å; V31-E73 HydrophobicContact CB-CG 4.37Å; V31-E73 HydrophobicContact CG2-CB 3.57Å; V31-E73 HydrophobicContact CG2-CG 3.61Å
32I93.1Very high92.1Very high48 Ų4871.5 Ų71.525%0.24635%0.35CS..  trans-129.4143161.658.9163.8000108.1I46 F50 V52 Y60 A61 P70I32-I46 HydrophobicContact CB-CD1 4.46Å; I32-I46 HydrophobicContact CG2-CD1 3.66Å; I32-F50 HydrophobicContact CD1-CD1 4.07Å; I32-F50 HydrophobicContact CG2-CD1 3.87Å; I32-F50 HydrophobicContact CG2-CE1 3.68Å; I32-V52 HydrophobicContact CD1-CG2 3.88Å; I32-Y60 HydrophobicContact CD1-CD1 4.15Å; I32-A61 CarbonylContact C-O 3.5Å; I32-A61 WeakPolarHBondContact CA-O 3.38Å; I32-P70 HydrophobicContact CG2-CB 3.95Å; I32-P70 HydrophobicContact CG2-CG 4.06Å
33K93Very high93Very high97 Ų9772.7 Ų72.742%0.42235%0.351SS..EExtended strand (participates in β ladder)trans-133.6152.7177.372.3-163.6177.5178.50109.3M35 Y60 A61 G62K33-M35 HydrophobicContact CB-CE 4.37Å; K33-M35 HydrophobicContact CD-CE 3.97Å; K33-M35 VanDerWaalsContact CE-CE 3.46Å; K33-M35 HydrophobicContact CG-CE 3.17Å; K33-M35 WeakPolarHBondContact O-CE 2.99Å; K33-Y60 WeakPolarHBondContact O-CA 3.37Å; K33-A61 PolarHBondContact N-O 3.42Å; K33-A61 PolarHBondContact O-N 3.19Å; K33-A61 VanDerWaalsContact O-N 3.12Å; K33-G62 WeakPolarHBondContact CE-O 3.22Å
34Q95.1Very high93.9Very high121 Ų12169 Ų6957%0.56534%0.339SS*.EExtended strand (participates in β ladder)trans-78.4128.3173.4-170173.7-000109.5Y59 Y60Q34-Y59 CarbonylContact C-O 3.43Å; Q34-Y59 WeakPolarHBondContact CA-O 3.47Å; Q34-Y60 HydrophobicContact CB-CD1 4.47Å; Q34-Y60 HydrophobicContact CB-CE1 4.01Å; Q34-Y60 HydrophobicContact CB-CE2 4.08Å; Q34-Y60 HydrophobicContact CG-CD2 4.35Å; Q34-Y60 HydrophobicContact CG-CE2 3.82Å; Q34-Y60 PolarHBondContact OE1-OH 2.87Å
35M94.4Very high94.4Very high28 Ų2870.6 Ų70.614%0.13834%0.341CS..  trans-82153.7173.4-56.5-57.6125.700110.3K33 N37 L39 Y59 A61 Y68K33-M35 HydrophobicContact CB-CE 4.37Å; K33-M35 HydrophobicContact CD-CE 3.97Å; K33-M35 VanDerWaalsContact CE-CE 3.46Å; K33-M35 HydrophobicContact CG-CE 3.17Å; K33-M35 WeakPolarHBondContact O-CE 2.99Å; M35-N37 VanDerWaalsContact C-N 3.35Å; M35-N37 VanDerWaalsContact CB-O 3.29Å; M35-N37 WeakPolarHBondContact CB-O 3.47Å; M35-L39 HydrophobicContact CG-CD1 3.88Å; M35-L39 HydrophobicContact CG-CD2 3.91Å; M35-L39 HydrophobicContact CG-CG 3.88Å; M35-L39 HydrophobicContact SD-CD2 4.45Å; M35-Y59 PolarHBondContact N-O 2.94Å; M35-A61 HydrophobicContact CE-CB 3.75Å; M35-Y68 HydrophobicContact SD-CE1 4.45Å
36K94.7Very high94.5Very high202 Ų20268.2 Ų68.288%0.87833%0.331SS*.SBendtrans-70.1-34.3174.4-66-177.4179.4179.50112.5
37N95.3Very high94.4Very high126 Ų12671.4 Ų71.467%0.67435%0.348SS*.SBendtrans-124.2159-176.4-58.6-37.4000109.5M35 L39M35-N37 VanDerWaalsContact C-N 3.35Å; M35-N37 VanDerWaalsContact CB-O 3.29Å; M35-N37 WeakPolarHBondContact CB-O 3.47Å; N37-L39 PolarHBondContact O-N 2.89Å
38E96.4Very high94.2Very high108 Ų10877.5 Ų77.551%0.50538%0.38SS..PPolyproline II helixtrans-59.2134.4169.8-179.8161.9-150.800110.4T58 Y59E38-T58 VanDerWaalsContact OE1-CB 3.29Å; E38-T58 WeakPolarHBondContact OE1-CB 3.4Å; E38-T58 PolarHBondContact OE1-OG1 2.82Å; E38-T58 VanDerWaalsContact OE1-OG1 3.04Å; E38-Y59 HydrophobicContact CB-CE1 3.93Å; E38-Y59 HydrophobicContact CB-CE2 4.23Å
39L96Very high93.9Very high13 Ų1380.7 Ų80.77%0.06840%0.4CS..PPolyproline II helixtrans-77.5142.7177.3-69.7165.4000110.5M35 N37 Q44 T58 A61 Y68M35-L39 HydrophobicContact CG-CD1 3.88Å; M35-L39 HydrophobicContact CG-CD2 3.91Å; M35-L39 HydrophobicContact CG-CG 3.88Å; M35-L39 HydrophobicContact SD-CD2 4.45Å; N37-L39 PolarHBondContact O-N 2.89Å; L39-Q44 HydrophobicContact CB-CG 4.06Å; L39-Q44 PolarHBondContact O-NE2 3.26Å; L39-T58 WeakPolarHBondContact CB-O 3.28Å; L39-T58 PolarHBondContact N-O 2.89Å; L39-A61 HydrophobicContact CD1-CB 3.39Å; L39-Y68 HydrophobicContact CD2-CD1 3.88Å; L39-Y68 HydrophobicContact CD2-CE1 3.95Å; L39-Y68 HydrophobicContact CD2-CG 4.27Å
40P96.3Very high93.7Very high77 Ų7776.6 Ų76.650%0.538%0.384SS..PPolyproline II helixtrans-53.9146166.3-25.133.5000111.9P42 Y43P40-P42 VanDerWaalsContact C-N 3.29Å; P40-P42 VanDerWaalsContact O-N 3.1Å; P40-Y43 HydrophobicContact CB-CD2 4.01Å; P40-Y43 HydrophobicContact CB-CE2 4.49Å; P40-Y43 HydrophobicContact CG-CD2 4.04Å; P40-Y43 HydrophobicContact CG-CE2 4.43Å; P40-Y43 PolarHBondContact O-N 3.05Å
41L95.5Very high93.5Very high144 Ų14483.2 Ų83.275%0.75442%0.419SS*.G310 helixtrans-46.7-40.9-178.4-72.8172.7000115Y43 Q44L41-Y43 PolarHBondContact O-N 2.89Å; L41-Y43 VanDerWaalsContact O-N 3.1Å; L41-Q44 PolarHBondContact O-N 2.8Å
42P95.2Very high93.5Very high93 Ų9383 Ų8360%0.60442%0.418SS*.G310 helixtrans-62.5-16.2178.3-24.335.9000115.1P40 Y45P40-P42 VanDerWaalsContact C-N 3.29Å; P40-P42 VanDerWaalsContact O-N 3.1Å; P42-Y45 PolarHBondContact O-OH 3.38Å; P42-Y45 VanDerWaalsContact O-OH 3.12Å
43Y95.9Very high93.6Very high87 Ų8784 Ų8434%0.34143%0.429SS..G310 helixtrans-109.96.8-175.6-57.2-50000113.8P40 L41 Y45 Y68P40-Y43 HydrophobicContact CB-CD2 4.01Å; P40-Y43 HydrophobicContact CB-CE2 4.49Å; P40-Y43 HydrophobicContact CG-CD2 4.04Å; P40-Y43 HydrophobicContact CG-CE2 4.43Å; P40-Y43 PolarHBondContact O-N 3.05Å; L41-Y43 PolarHBondContact O-N 2.89Å; L41-Y43 VanDerWaalsContact O-N 3.1Å; Y43-Y45 HydrophobicContact CD1-CE2 4.49Å; Y43-Y45 VanDerWaalsContact O-CD2 3.26Å; Y43-Y45 WeakPolarHBondContact O-CD2 3.17Å; Y43-Y45 PolarHBondContact O-N 2.93Å; Y43-Y68 AromaticContact CD1-CD2 3.67Å; Y43-Y68 HydrophobicContact CD1-CD2 3.67Å; Y43-Y68 HydrophobicContact CD1-CE2 4.35Å; Y43-Y68 HydrophobicContact CD2-CD2 4Å; Y43-Y68 HydrophobicContact CD2-CE2 4.05Å; Y43-Y68 HydrophobicContact CE1-CD2 4.26Å; Y43-Y68 HydrophobicContact CE2-CE2 4.33Å; Y43-Y68 AromaticContact CG-CD2 3.53Å; Y43-Y68 HydrophobicContact CG-CD2 3.53Å; Y43-Y68 HydrophobicContact CG-CE2 4.07Å; Y43-Y68 HydrophobicContact CG-CG 4.37Å
44Q95.3Very high93.6Very high56 Ų5688 Ų8826%0.26244%0.443SS..  trans-91.480-179.3-63.5-1777.500111.3L39 L41L39-Q44 HydrophobicContact CB-CG 4.06Å; L39-Q44 PolarHBondContact O-NE2 3.26Å; L41-Q44 PolarHBondContact O-N 2.8Å
45Y94Very high93.6Very high94 Ų9490.1 Ų90.137%0.36945%0.452SS..  trans-91.1-9.2-177.1-54.4-77.5000114.8P42 Y43 D47 D67 C69P42-Y45 PolarHBondContact O-OH 3.38Å; P42-Y45 VanDerWaalsContact O-OH 3.12Å; Y43-Y45 HydrophobicContact CD1-CE2 4.49Å; Y43-Y45 VanDerWaalsContact O-CD2 3.26Å; Y43-Y45 WeakPolarHBondContact O-CD2 3.17Å; Y43-Y45 PolarHBondContact O-N 2.93Å; Y45-D47 PolarHBondContact O-N 2.77Å; Y45-D67 WeakPolarHBondContact CE2-O 3.48Å; Y45-D67 PolarHBondContact OH-O 2.92Å; Y45-C69 VanDerWaalsContact CZ-SG 3.53Å
46I93.3Very high93.7Very high13 Ų1392.1 Ų92.17%0.06746%0.464CS..  trans-74.6120.2-177-57.8-57.8000109.8I32 F50 V52 R57 Y60 P70I32-I46 HydrophobicContact CB-CD1 4.46Å; I32-I46 HydrophobicContact CG2-CD1 3.66Å; I46-F50 HydrophobicContact CD1-CD1 3.97Å; I46-F50 HydrophobicContact CD1-CD2 4.25Å; I46-F50 HydrophobicContact CD1-CE1 4.07Å; I46-F50 HydrophobicContact CD1-CE2 4.35Å; I46-F50 HydrophobicContact CD1-CG 4.07Å; I46-F50 HydrophobicContact CD1-CZ 4.27Å; I46-F50 HydrophobicContact CG2-CB 3.66Å; I46-F50 HydrophobicContact CG2-CD2 4.19Å; I46-F50 HydrophobicContact CG2-CG 3.98Å; I46-V52 HydrophobicContact CG2-CB 4.14Å; I46-V52 HydrophobicContact CG2-CG2 4.27Å; I46-R57 HydrophobicContact CB-CB 4.21Å; I46-R57 HydrophobicContact CG2-CB 4.05Å; I46-R57 HydrophobicContact CG2-CG 3.84Å; I46-R57 WeakPolarHBondContact O-CD 3.42Å; I46-Y60 WeakPolarHBondContact CG1-O 3.5Å; I46-P70 HydrophobicContact CD1-CG 3.64Å
47D91.5Very high93.7Very high68 Ų6884.4 Ų84.436%0.36443%0.429SS..  trans-118.4-160.4-17973.412000112.4Y45 T49 F50 R57Y45-D47 PolarHBondContact O-N 2.77Å; D47-T49 PolarHBondContact O-N 3.04Å; D47-T49 WeakPolarHBondContact OD1-CB 3.35Å; D47-T49 WeakPolarHBondContact OD1-CG2 3.47Å; D47-T49 PolarHBondContact OD1-N 3.14Å; D47-T49 PolarHBondContact OD1-OG1 2.83Å; D47-F50 PolarHBondContact O-N 2.79Å; D47-R57 PolarHBondContact O-NE 3.25Å
48N90.3Very high93.8Very high132 Ų13279.6 Ų79.671%0.70640%0.404SS*.THydrogen-bonded Turntrans-69.3-14.6180-68.3-29000114.6R57N48-R57 PolarHBondContact OD1-NH1 3.25Å; N48-R57 PolarHBondContact OD1-NH2 3.03Å
49T89Confident93.8Very high67 Ų6778.1 Ų78.141%0.41140%0.395SS..THydrogen-bonded Turntrans-76.8-16.7176.975.10000111.6D13 P15 D47D13-T49 VanDerWaalsContact O-CB 3.27Å; D13-T49 WeakPolarHBondContact O-CB 3.47Å; D13-T49 PolarHBondContact O-OG1 2.84Å; P15-T49 WeakPolarHBondContact CD-O 2.96Å; D47-T49 PolarHBondContact O-N 3.04Å; D47-T49 WeakPolarHBondContact OD1-CB 3.35Å; D47-T49 WeakPolarHBondContact OD1-CG2 3.47Å; D47-T49 PolarHBondContact OD1-N 3.14Å; D47-T49 PolarHBondContact OD1-OG1 2.83Å
50F89.1Confident93.8Very high10 Ų1080.1 Ų80.14%0.04440%0.402CS..SBendtrans-90.6133.7175.5-61.9-96.2000111P15 I32 I46 D47 V52 P70P15-F50 HydrophobicContact CB-CD1 3.87Å; P15-F50 HydrophobicContact CB-CE1 4.21Å; P15-F50 HydrophobicContact CG-CB 4.37Å; P15-F50 HydrophobicContact CG-CD1 3.76Å; P15-F50 HydrophobicContact CG-CE1 4.38Å; P15-F50 HydrophobicContact CG-CG 4.25Å; I32-F50 HydrophobicContact CD1-CD1 4.07Å; I32-F50 HydrophobicContact CG2-CD1 3.87Å; I32-F50 HydrophobicContact CG2-CE1 3.68Å; I46-F50 HydrophobicContact CD1-CD1 3.97Å; I46-F50 HydrophobicContact CD1-CD2 4.25Å; I46-F50 HydrophobicContact CD1-CE1 4.07Å; I46-F50 HydrophobicContact CD1-CE2 4.35Å; I46-F50 HydrophobicContact CD1-CG 4.07Å; I46-F50 HydrophobicContact CD1-CZ 4.27Å; I46-F50 HydrophobicContact CG2-CB 3.66Å; I46-F50 HydrophobicContact CG2-CD2 4.19Å; I46-F50 HydrophobicContact CG2-CG 3.98Å; D47-F50 PolarHBondContact O-N 2.79Å; F50-V52 HydrophobicContact CB-CG2 4.29Å; F50-V52 PolarHBondContact O-N 3.13Å; F50-P70 HydrophobicContact CE1-CB 3.84Å; F50-P70 HydrophobicContact CE1-CG 3.9Å; F50-P70 HydrophobicContact CE2-CG 4.39Å; F50-P70 HydrophobicContact CZ-CB 3.72Å; F50-P70 HydrophobicContact CZ-CG 3.57Å
51N89.1Confident93.8Very high146 Ų14676.5 Ų76.578%0.78138%0.378SS*.SBendtrans-73.954.7177.1-168.228.3000111.5
52V91.8Very high93.7Very high14 Ų1469.6 Ų69.69%0.08534%0.342CS..SBendtrans-124.9127.1179.6-179.30000107.1I32 I46 F50 N56 R57 Y60I32-V52 HydrophobicContact CD1-CG2 3.88Å; I46-V52 HydrophobicContact CG2-CB 4.14Å; I46-V52 HydrophobicContact CG2-CG2 4.27Å; F50-V52 HydrophobicContact CB-CG2 4.29Å; F50-V52 PolarHBondContact O-N 3.13Å; V52-N56 HydrophobicContact CG1-CB 3.93Å; V52-R57 HydrophobicContact CB-CG 4.3Å; V52-R57 HydrophobicContact CG1-CG 3.99Å; V52-R57 PolarHBondContact O-NE 3.29Å; V52-Y60 HydrophobicContact CG1-CD2 3.66Å; V52-Y60 HydrophobicContact CG1-CE2 3.99Å; V52-Y60 HydrophobicContact CG1-CG 3.98Å; V52-Y60 HydrophobicContact CG2-CD1 3.99Å; V52-Y60 HydrophobicContact CG2-CE1 4.31Å; V52-Y60 HydrophobicContact CG2-CG 4.1Å
53S94Very high93.6Very high67 Ų6766.7 Ų66.747%0.46932%0.324SS..  trans-58144.2177.959.20000110.6E55 N56 R57S53-E55 PolarHBondContact O-N 2.76Å; S53-E55 VanDerWaalsContact O-N 3.14Å; S53-N56 PolarHBondContact O-N 2.95Å; S53-N56 WeakPolarHBondContact OG-CB 3.06Å; S53-N56 PolarHBondContact OG-ND2 2.9Å; S53-R57 WeakPolarHBondContact O-CG 3.46Å; S53-R57 PolarHBondContact O-N 2.94Å
54Y94.4Very high93.4Very high183 Ų18368.7 Ų68.772%0.71834%0.336SS*.G310 helixtrans-47.5-46.4-176.4176-99.4000113N56 R57Y54-N56 PolarHBondContact O-N 2.78Å; Y54-R57 PolarHBondContact O-N 3.3Å
55E94.3Very high93.2Very high164 Ų16473.4 Ų73.477%0.76636%0.36SS*.G310 helixtrans-67.3-22.4-177.7-55.5-165.4-145.400114S53S53-E55 PolarHBondContact O-N 2.76Å; S53-E55 VanDerWaalsContact O-N 3.14Å
56N96.1Very high93.2Very high70 Ų7071.9 Ų71.937%0.37436%0.355SS..G310 helixtrans-95.6-11.4-179.8-74.4-32.7000113.1V52 S53 Y54 T58 Y59 Y60V52-N56 HydrophobicContact CG1-CB 3.93Å; S53-N56 PolarHBondContact O-N 2.95Å; S53-N56 WeakPolarHBondContact OG-CB 3.06Å; S53-N56 PolarHBondContact OG-ND2 2.9Å; Y54-N56 PolarHBondContact O-N 2.78Å; N56-T58 PolarHBondContact O-N 2.81Å; N56-T58 VanDerWaalsContact O-N 3.15Å; N56-Y59 WeakPolarHBondContact O-CA 3.4Å; N56-Y59 WeakPolarHBondContact O-CB 3.12Å; N56-Y59 PolarHBondContact O-N 2.81Å; N56-Y60 HydrophobicContact CB-CD2 4.41Å; N56-Y60 HydrophobicContact CB-CE2 4.16Å; N56-Y60 WeakPolarHBondContact O-CD2 3.25Å
57R95.5Very high93.3Very high41 Ų4176.2 Ų76.216%0.15538%0.379CS..G310 helixtrans-60-32.1-171.8-66.7-175.8-173.4159.6-1113.6I46 D47 N48 V52 S53 Y54 Y59 Y60I46-R57 HydrophobicContact CB-CB 4.21Å; I46-R57 HydrophobicContact CG2-CB 4.05Å; I46-R57 HydrophobicContact CG2-CG 3.84Å; I46-R57 WeakPolarHBondContact O-CD 3.42Å; D47-R57 PolarHBondContact O-NE 3.25Å; N48-R57 PolarHBondContact OD1-NH1 3.25Å; N48-R57 PolarHBondContact OD1-NH2 3.03Å; V52-R57 HydrophobicContact CB-CG 4.3Å; V52-R57 HydrophobicContact CG1-CG 3.99Å; V52-R57 PolarHBondContact O-NE 3.29Å; S53-R57 WeakPolarHBondContact O-CG 3.46Å; S53-R57 PolarHBondContact O-N 2.94Å; Y54-R57 PolarHBondContact O-N 3.3Å; R57-Y59 PolarHBondContact O-N 3.19Å; R57-Y59 VanDerWaalsContact O-N 3.16Å; R57-Y60 PolarHBondContact O-N 3.01Å; R57-Y60 VanDerWaalsContact O-N 3.11Å
58T96.7Very high93.4Very high25 Ų2575.3 Ų75.315%0.15337%0.371CS..G310 helixtrans-69-10.3178.370.20000113E38 L39 N56E38-T58 VanDerWaalsContact OE1-CB 3.29Å; E38-T58 WeakPolarHBondContact OE1-CB 3.4Å; E38-T58 PolarHBondContact OE1-OG1 2.82Å; E38-T58 VanDerWaalsContact OE1-OG1 3.04Å; L39-T58 WeakPolarHBondContact CB-O 3.28Å; L39-T58 PolarHBondContact N-O 2.89Å; N56-T58 PolarHBondContact O-N 2.81Å; N56-T58 VanDerWaalsContact O-N 3.15Å
59Y97.2Very high93.6Very high77 Ų7770.1 Ų70.130%0.30234%0.344SS..G310 helixtrans-107.27.6175.3-63.5-95.6000113Q34 M35 E38 N56 R57Q34-Y59 CarbonylContact C-O 3.43Å; Q34-Y59 WeakPolarHBondContact CA-O 3.47Å; M35-Y59 PolarHBondContact N-O 2.94Å; E38-Y59 HydrophobicContact CB-CE1 3.93Å; E38-Y59 HydrophobicContact CB-CE2 4.23Å; N56-Y59 WeakPolarHBondContact O-CA 3.4Å; N56-Y59 WeakPolarHBondContact O-CB 3.12Å; N56-Y59 PolarHBondContact O-N 2.81Å; R57-Y59 PolarHBondContact O-N 3.19Å; R57-Y59 VanDerWaalsContact O-N 3.16Å
60Y96.3Very high93.9Very high55 Ų5567.3 Ų67.322%0.21633%0.327CS..EExtended strand (participates in β ladder)trans-119.1140.7177.3-80.2-106.8000110.3I32 K33 Q34 I46 V52 N56 R57I32-Y60 HydrophobicContact CD1-CD1 4.15Å; K33-Y60 WeakPolarHBondContact O-CA 3.37Å; Q34-Y60 HydrophobicContact CB-CD1 4.47Å; Q34-Y60 HydrophobicContact CB-CE1 4.01Å; Q34-Y60 HydrophobicContact CB-CE2 4.08Å; Q34-Y60 HydrophobicContact CG-CD2 4.35Å; Q34-Y60 HydrophobicContact CG-CE2 3.82Å; Q34-Y60 PolarHBondContact OE1-OH 2.87Å; I46-Y60 WeakPolarHBondContact CG1-O 3.5Å; V52-Y60 HydrophobicContact CG1-CD2 3.66Å; V52-Y60 HydrophobicContact CG1-CE2 3.99Å; V52-Y60 HydrophobicContact CG1-CG 3.98Å; V52-Y60 HydrophobicContact CG2-CD1 3.99Å; V52-Y60 HydrophobicContact CG2-CE1 4.31Å; V52-Y60 HydrophobicContact CG2-CG 4.1Å; N56-Y60 HydrophobicContact CB-CD2 4.41Å; N56-Y60 HydrophobicContact CB-CE2 4.16Å; N56-Y60 WeakPolarHBondContact O-CD2 3.25Å; R57-Y60 PolarHBondContact O-N 3.01Å; R57-Y60 VanDerWaalsContact O-N 3.11Å
61A95.4Very high94.1Very high0 Ų066.8 Ų66.80%033%0.325CS..EExtended strand (participates in β ladder)trans-161.5169.9174.600000111.7I32 K33 M35 L39 Y68I32-A61 CarbonylContact C-O 3.5Å; I32-A61 WeakPolarHBondContact CA-O 3.38Å; K33-A61 PolarHBondContact N-O 3.42Å; K33-A61 PolarHBondContact O-N 3.19Å; K33-A61 VanDerWaalsContact O-N 3.12Å; M35-A61 HydrophobicContact CE-CB 3.75Å; L39-A61 HydrophobicContact CD1-CB 3.39Å; A61-Y68 HydrophobicContact CB-CD1 4.03Å; A61-Y68 HydrophobicContact CB-CG 4.32Å; A61-Y68 WeakPolarHBondContact CB-O 3.27Å
62G94.2Very high94.3Very high0 Ų060 Ų600%029%0.289CS..SBendtrans-72.9-157.116600000113K33 Y68K33-G62 WeakPolarHBondContact CE-O 3.22Å; G62-Y68 PolarHBondContact N-O 2.91Å
63S91.8Very high94.4Very high31 Ų3162.1 Ų62.122%0.21730%0.298CS..  trans-73.5148178.3-170.80000111.9M65 F66 Y68S63-M65 PolarHBondContact O-N 2.92Å; S63-M65 PolarHBondContact OG-N 3.27Å; S63-F66 PolarHBondContact O-N 3.26Å; S63-F66 VanDerWaalsContact O-N 3.13Å; S63-Y68 WeakPolarHBondContact O-CA 3.31Å; S63-Y68 PolarHBondContact O-N 2.74Å
64E91.6Very high94.3Very high129 Ų12963.1 Ų63.160%0.60330%0.296SS*.G310 helixtrans-62.9-28.1172.6-178.2174.5-172.100111.5F66 D67 Y68E64-F66 PolarHBondContact O-N 2.85Å; E64-D67 PolarHBondContact O-N 3Å; E64-D67 VanDerWaalsContact O-N 3.09Å; E64-Y68 HydrophobicContact CB-CE1 4.07Å; E64-Y68 HydrophobicContact CG-CE1 4.33Å; E64-Y68 HydrophobicContact CG-CE2 4.38Å
65M92.3Very high94.1Very high155 Ų15556.7 Ų56.776%0.76427%0.272SS*.G310 helixtrans-61.3-24.3175.3-177.5174.9176.500113.3S63S63-M65 PolarHBondContact O-N 2.92Å; S63-M65 PolarHBondContact OG-N 3.27Å
66F93.6Very high93.9Very high62 Ų6254.3 Ų54.327%0.27226%0.264SS..G310 helixtrans-110.732.8178-60.6-66.8000111.1P10 F11 S63 E64 Y68 C69 T71P10-F66 HydrophobicContact CG-CE1 4.43Å; F11-F66 HydrophobicContact CE1-CB 4.49Å; S63-F66 PolarHBondContact O-N 3.26Å; S63-F66 VanDerWaalsContact O-N 3.13Å; E64-F66 PolarHBondContact O-N 2.85Å; F66-Y68 PolarHBondContact O-N 2.03Å; F66-Y68 VanDerWaalsContact O-N 3.11Å; F66-C69 WeakPolarHBondContact O-CB 3.37Å; F66-C69 PolarHBondContact O-N 3.3Å; F66-C69 PolarHBondContact O-SG 3.2Å; F66-T71 HydrophobicContact CB-CG2 3.92Å; F66-T71 HydrophobicContact CD1-CG2 4.21Å; F66-T71 HydrophobicContact CD2-CG2 3.63Å; F66-T71 WeakPolarHBondContact CD2-OG1 3.09Å; F66-T71 HydrophobicContact CE2-CG2 4.18Å; F66-T71 HydrophobicContact CG-CG2 3.66Å
67D94.3Very high93.1Very high105 Ų10553.6 Ų53.656%0.56126%0.26SS*.THydrogen-bonded Turntrans5039.8-178.3-61.1-45.6000112.1Y45 E64 C69Y45-D67 WeakPolarHBondContact CE2-O 3.48Å; Y45-D67 PolarHBondContact OH-O 2.92Å; E64-D67 PolarHBondContact O-N 3Å; E64-D67 VanDerWaalsContact O-N 3.09Å; D67-C69 PolarHBondContact O-N 3.39Å
68Y95.1Very high92.3Very high48 Ų4858.2 Ų58.219%0.18830%0.298CS..THydrogen-bonded Turntrans68.63.7-179-55.7-80.2000115.6M35 L39 Y43 A61 G62 S63 E64 F66M35-Y68 HydrophobicContact SD-CE1 4.45Å; L39-Y68 HydrophobicContact CD2-CD1 3.88Å; L39-Y68 HydrophobicContact CD2-CE1 3.95Å; L39-Y68 HydrophobicContact CD2-CG 4.27Å; Y43-Y68 AromaticContact CD1-CD2 3.67Å; Y43-Y68 HydrophobicContact CD1-CD2 3.67Å; Y43-Y68 HydrophobicContact CD1-CE2 4.35Å; Y43-Y68 HydrophobicContact CD2-CD2 4Å; Y43-Y68 HydrophobicContact CD2-CE2 4.05Å; Y43-Y68 HydrophobicContact CE1-CD2 4.26Å; Y43-Y68 HydrophobicContact CE2-CE2 4.33Å; Y43-Y68 AromaticContact CG-CD2 3.53Å; Y43-Y68 HydrophobicContact CG-CD2 3.53Å; Y43-Y68 HydrophobicContact CG-CE2 4.07Å; Y43-Y68 HydrophobicContact CG-CG 4.37Å; A61-Y68 HydrophobicContact CB-CD1 4.03Å; A61-Y68 HydrophobicContact CB-CG 4.32Å; A61-Y68 WeakPolarHBondContact CB-O 3.27Å; G62-Y68 PolarHBondContact N-O 2.91Å; S63-Y68 WeakPolarHBondContact O-CA 3.31Å; S63-Y68 PolarHBondContact O-N 2.74Å; E64-Y68 HydrophobicContact CB-CE1 4.07Å; E64-Y68 HydrophobicContact CG-CE1 4.33Å; E64-Y68 HydrophobicContact CG-CE2 4.38Å; F66-Y68 PolarHBondContact O-N 2.03Å; F66-Y68 VanDerWaalsContact O-N 3.11Å
69C94.7Very high91.5Very high23 Ų2360.4 Ų60.416%0.15531%0.309CS..  trans-67.1136173.9-63.90000110.9F11 Y45 F66 D67 T71F11-C69 HydrophobicContact CD1-CB 3.53Å; F11-C69 HydrophobicContact CE1-CB 3.49Å; F11-C69 VanDerWaalsContact CE1-CB 3.49Å; Y45-C69 VanDerWaalsContact CZ-SG 3.53Å; F66-C69 WeakPolarHBondContact O-CB 3.37Å; F66-C69 PolarHBondContact O-N 3.3Å; F66-C69 PolarHBondContact O-SG 3.2Å; D67-C69 PolarHBondContact O-N 3.39Å; C69-T71 PolarHBondContact O-N 3.16Å
70P94.6Very high90.8Very high8 Ų859 Ų595%0.05232%0.317CS..  trans-62.1131.8172.3-24.435.6000111.8F11 C12 I32 I46 F50F11-P70 CarbonylContact C-O 3.59Å; F11-P70 VanDerWaalsContact CA-O 3.27Å; F11-P70 WeakPolarHBondContact CA-O 2.99Å; C12-P70 PolarHBondContact N-O 3.28Å; C12-P70 WeakPolarHBondContact SG-CB 3.35Å; I32-P70 HydrophobicContact CG2-CB 3.95Å; I32-P70 HydrophobicContact CG2-CG 4.06Å; I46-P70 HydrophobicContact CD1-CG 3.64Å; F50-P70 HydrophobicContact CE1-CB 3.84Å; F50-P70 HydrophobicContact CE1-CG 3.9Å; F50-P70 HydrophobicContact CE2-CG 4.39Å; F50-P70 HydrophobicContact CZ-CB 3.72Å; F50-P70 HydrophobicContact CZ-CG 3.57Å
71T93.3Very high90.2Very high0 Ų061.5 Ų61.50%033%0.327CS..EExtended strand (participates in β ladder)trans-131.4148.6-178.446.60000112.4P10 F11 C12 C30 V31 F66 C69 E73P10-T71 HydrophobicContact CB-CG2 4.24Å; P10-T71 HydrophobicContact CG-CG2 4.33Å; P10-T71 CarbonylContact O-C 3.55Å; P10-T71 WeakPolarHBondContact O-CA 3.41Å; P10-T71 WeakPolarHBondContact O-CB 3.46Å; F11-T71 HydrophobicContact CD1-CG2 3.8Å; F11-T71 HydrophobicContact CE1-CG2 4.19Å; C12-T71 VanDerWaalsContact SG-C 3.58Å; C12-T71 PolarHBondContact SG-N 3.11Å; C12-T71 VanDerWaalsContact SG-N 3.41Å; C30-T71 CarbonylContact C-O 3.55Å; C30-T71 WeakPolarHBondContact CA-O 3.33Å; V31-T71 PolarHBondContact N-O 2.91Å; F66-T71 HydrophobicContact CB-CG2 3.92Å; F66-T71 HydrophobicContact CD1-CG2 4.21Å; F66-T71 HydrophobicContact CD2-CG2 3.63Å; F66-T71 WeakPolarHBondContact CD2-OG1 3.09Å; F66-T71 HydrophobicContact CE2-CG2 4.18Å; F66-T71 HydrophobicContact CG-CG2 3.66Å; C69-T71 PolarHBondContact O-N 3.16Å; T71-E73 PolarHBondContact OG1-OE1 2.88Å
72Y93.6Very high90Very high3 Ų363.3 Ų63.31%0.01234%0.338CS..EExtended strand (participates in β ladder)trans-72.5125.8165.1-70.9-68000110Q9 P10 C12 N14 H17 K19 Y29 C30Q9-Y72 HydrophobicContact CG-CD2 4.12Å; P10-Y72 PolarHBondContact O-N 2.9Å; C12-Y72 HydrophobicContact CB-CD1 4.17Å; C12-Y72 HydrophobicContact CB-CD2 3.62Å; C12-Y72 HydrophobicContact CB-CE1 3.88Å; C12-Y72 HydrophobicContact CB-CE2 3.33Å; C12-Y72 HydrophobicContact CB-CG 4.03Å; C12-Y72 VanDerWaalsContact CB-CZ 3.47Å; N14-Y72 PolarHBondContact O-OH 3.22Å; H17-Y72 VanDerWaalsContact O-CE1 3.24Å; H17-Y72 WeakPolarHBondContact O-CE1 3.47Å; K19-Y72 HydrophobicContact CB-CD1 4.25Å; K19-Y72 HydrophobicContact CB-CE1 4.11Å; K19-Y72 HydrophobicContact CB-CE2 4.37Å; K19-Y72 HydrophobicContact CB-CG 4.49Å; K19-Y72 HydrophobicContact CD-CD2 4.33Å; K19-Y72 HydrophobicContact CD-CE2 3.68Å; K19-Y72 HydrophobicContact CG-CE1 4.23Å; K19-Y72 HydrophobicContact CG-CE2 4.18Å; Y29-Y72 CarbonylContact O-C 3.5Å; Y29-Y72 VanDerWaalsContact O-CA 3.31Å; Y29-Y72 WeakPolarHBondContact O-CA 3.32Å; C30-Y72 HydrophobicContact CB-CD1 4.14Å; C30-Y72 HydrophobicContact CB-CE1 3.87Å
73E92.4Very high89.9Confident59 Ų5963.5 Ų63.528%0.27634%0.34SS..EExtended strand (participates in β ladder)trans-130.2151.7174.5-58.3-179.3-159.300110.6G28 Y29 V31 T71G28-E73 CarbonylContact C-O 3.59Å; G28-E73 WeakPolarHBondContact CA-O 3.27Å; Y29-E73 VanDerWaalsContact CD1-O 3.24Å; Y29-E73 WeakPolarHBondContact CD1-O 3.22Å; Y29-E73 PolarHBondContact N-O 2.82Å; Y29-E73 PolarHBondContact O-N 2.89Å; V31-E73 HydrophobicContact CB-CG 4.37Å; V31-E73 HydrophobicContact CG2-CB 3.57Å; V31-E73 HydrophobicContact CG2-CG 3.61Å; T71-E73 PolarHBondContact OG1-OE1 2.88Å
74M93.3Very high90Very high87 Ų8762.3 Ų62.343%0.42933%0.331SS..EExtended strand (participates in β ladder)trans-70.1142.5171.862.6172.7174.500109.9L21 A26 P82 V84L21-M74 HydrophobicContact CD1-CB 3.99Å; A26-M74 HydrophobicContact CB-CB 4.28Å; M74-P82 HydrophobicContact SD-CB 4.02Å; M74-V84 HydrophobicContact SD-CG2 3.9Å
75F90.7Very high90.2Very high48 Ų4856.2 Ų56.221%0.21130%0.303CS..  trans-105.4164.4174.755.7-74.8000112I27 Y29 L77 P82 S83I27-F75 HydrophobicContact CB-CE1 4.07Å; I27-F75 HydrophobicContact CG2-CE1 3.98Å; I27-F75 HydrophobicContact CG2-CZ 4.44Å; I27-F75 WeakPolarHBondContact O-CD1 3.39Å; I27-F75 WeakPolarHBondContact O-CE1 3.47Å; Y29-F75 HydrophobicContact CD1-CB 3.73Å; Y29-F75 AromaticContact CD1-CD1 3.77Å; Y29-F75 HydrophobicContact CD1-CD1 3.77Å; Y29-F75 HydrophobicContact CD1-CG 4.12Å; Y29-F75 HydrophobicContact CE1-CB 3.51Å; Y29-F75 HydrophobicContact CE1-CD1 4.43Å; Y29-F75 HydrophobicContact CE1-CG 4.39Å; F75-L77 HydrophobicContact CD2-CD2 4.22Å; F75-L77 HydrophobicContact CE2-CD2 3.57Å; F75-L77 HydrophobicContact CZ-CD2 4.26Å; F75-P82 CarbonylContact O-C 3.54Å; F75-S83 WeakPolarHBondContact CD1-OG 3.24Å; F75-S83 PolarHBondContact N-OG 2.78Å; F75-S83 WeakPolarHBondContact O-CB 3.35Å; F75-S83 PolarHBondContact O-N 3.15Å; F75-S83 PolarHBondContact O-OG 3.24Å
76L88.8Confident90.2Very high115 Ų11555 Ų5560%0.60229%0.289SS*.BIsolated β-bridgetrans-84.6135.3165.6-57.6-177.3000109.9G80 R81 P82L76-G80 WeakPolarHBondContact CD2-O 3.32Å; L76-R81 WeakPolarHBondContact CA-O 3.36Å; L76-P82 HydrophobicContact CD2-CB 4.5Å; L76-P82 HydrophobicContact CD2-CG 4.13Å
77L80.3Confident90Very high55 Ų5555.4 Ų55.429%0.28829%0.291SS..  trans-70.2173.2169.2-59.8-174.7000110.7F75 D79 G80 R81F75-L77 HydrophobicContact CD2-CD2 4.22Å; F75-L77 HydrophobicContact CE2-CD2 3.57Å; F75-L77 HydrophobicContact CZ-CD2 4.26Å; L77-D79 PolarHBondContact O-N 2.98Å; L77-D79 VanDerWaalsContact O-N 3.07Å; L77-G80 WeakPolarHBondContact O-CA 3.46Å; L77-G80 PolarHBondContact O-N 2.83Å; L77-R81 PolarHBondContact N-O 3.19Å
78S78.5Confident89.7Confident137 Ų13754.5 Ų54.596%0.95829%0.293SS*.THydrogen-bonded Turntrans-57.5-22.8176.853.40000114.1G80S78-G80 VanDerWaalsContact C-N 3.29Å
79D79.2Confident89.1Confident71 Ų7153.1 Ų53.138%0.3829%0.288SS..THydrogen-bonded Turntrans-88.58.3175.36617.9000113.8L77 R81 R89L77-D79 PolarHBondContact O-N 2.98Å; L77-D79 VanDerWaalsContact O-N 3.07Å; D79-R81 PolarHBondContact O-N 2.72Å; D79-R81 VanDerWaalsContact OD1-CB 3.24Å; D79-R81 WeakPolarHBondContact OD1-CB 3.35Å; D79-R81 WeakPolarHBondContact OD1-CG 3.4Å; D79-R81 PolarHBondContact OD1-N 3.29Å; D79-R81 IonicContact OD1-NE 3.1Å; D79-R81 PolarHBondContact OD1-NE 3.33Å; D79-R81 IonicContact OD2-CZ 3.8Å; D79-R81 IonicContact OD2-NE 3.76Å; D79-R81 PolarHBondContact OD2-NE 3.41Å; D79-R81 IonicContact OD2-NH2 2.63Å; D79-R81 PolarHBondContact OD2-NH2 3.14Å; D79-R89 IonicContact OD2-NE 2.79Å
80G83.4Confident88.2Confident47 Ų4760 Ų6049%0.48532%0.323SS..SBendtrans77.12179.200000114.7L76 L77 S78L76-G80 WeakPolarHBondContact CD2-O 3.32Å; L77-G80 WeakPolarHBondContact O-CA 3.46Å; L77-G80 PolarHBondContact O-N 2.83Å; S78-G80 VanDerWaalsContact C-N 3.29Å
81R83.5Confident87.5Confident109 Ų10962.8 Ų62.841%0.41134%0.337SS..  trans-94.7151-178.4-55.7-178.6-75.5-165-12.9111.5L76 L77 D79 R89L76-R81 WeakPolarHBondContact CA-O 3.36Å; L77-R81 PolarHBondContact N-O 3.19Å; D79-R81 PolarHBondContact O-N 2.72Å; D79-R81 VanDerWaalsContact OD1-CB 3.24Å; D79-R81 WeakPolarHBondContact OD1-CB 3.35Å; D79-R81 WeakPolarHBondContact OD1-CG 3.4Å; D79-R81 PolarHBondContact OD1-N 3.29Å; D79-R81 IonicContact OD1-NE 3.1Å; D79-R81 PolarHBondContact OD1-NE 3.33Å; D79-R81 IonicContact OD2-CZ 3.8Å; D79-R81 IonicContact OD2-NE 3.76Å; D79-R81 PolarHBondContact OD2-NE 3.41Å; D79-R81 IonicContact OD2-NH2 2.63Å; D79-R81 PolarHBondContact OD2-NH2 3.14Å; R81-R89 VanDerWaalsContact CZ-CD 3.47Å
82P89.9Confident86.6Confident37 Ų3769.3 Ų69.324%0.2437%0.366CS..BIsolated β-bridgetrans-63.3148.9-178.6-24.435.4000113.4M74 F75 L76 V84 F87 R89M74-P82 HydrophobicContact SD-CB 4.02Å; F75-P82 CarbonylContact O-C 3.54Å; L76-P82 HydrophobicContact CD2-CB 4.5Å; L76-P82 HydrophobicContact CD2-CG 4.13Å; P82-V84 HydrophobicContact CB-CB 4.35Å; P82-V84 HydrophobicContact CB-CG2 3.76Å; P82-V84 PolarHBondContact O-N 3.11Å; P82-F87 HydrophobicContact CB-CE2 4.28Å; P82-F87 HydrophobicContact CG-CE2 4.06Å; P82-R89 PolarHBondContact O-NH1 3.36Å; P82-R89 PolarHBondContact O-NH2 3.17Å
83S92.4Very high85.5Confident4 Ų474.3 Ų74.33%0.02840%0.398CS..SBendtrans-6726173.842.70000114.6A26 I27 F75A26-S83 VanDerWaalsContact CA-O 3.31Å; A26-S83 WeakPolarHBondContact CA-O 3.5Å; I27-S83 PolarHBondContact N-O 2.91Å; I27-S83 WeakPolarHBondContact O-CB 3.21Å; I27-S83 PolarHBondContact O-OG 3.32Å; F75-S83 WeakPolarHBondContact CD1-OG 3.24Å; F75-S83 PolarHBondContact N-OG 2.78Å; F75-S83 WeakPolarHBondContact O-CB 3.35Å; F75-S83 PolarHBondContact O-N 3.15Å; F75-S83 PolarHBondContact O-OG 3.24Å
84V95.1Very high84.9Confident7 Ų773.6 Ų73.64%0.04240%0.396CS..BIsolated β-bridgetrans-78.5126.5176.7173.70000110.1A26 M74 P82 R86 F87A26-V84 HydrophobicContact CB-CB 4.4Å; A26-V84 HydrophobicContact CB-CG2 3.93Å; M74-V84 HydrophobicContact SD-CG2 3.9Å; P82-V84 HydrophobicContact CB-CB 4.35Å; P82-V84 HydrophobicContact CB-CG2 3.76Å; P82-V84 PolarHBondContact O-N 3.11Å; V84-R86 HydrophobicContact CG1-CB 4.47Å; V84-R86 HydrophobicContact CG1-CG 3.33Å; V84-R86 PolarHBondContact O-N 3.22Å; V84-F87 HydrophobicContact CB-CD2 3.89Å; V84-F87 HydrophobicContact CB-CE2 3.96Å; V84-F87 HydrophobicContact CB-CG 4.36Å; V84-F87 HydrophobicContact CB-CZ 4.5Å; V84-F87 HydrophobicContact CG1-CD1 4.26Å; V84-F87 HydrophobicContact CG1-CD2 4.13Å; V84-F87 HydrophobicContact CG1-CE1 4.29Å; V84-F87 HydrophobicContact CG1-CE2 4.17Å; V84-F87 HydrophobicContact CG1-CG 4.19Å; V84-F87 HydrophobicContact CG1-CZ 4.25Å; V84-F87 HydrophobicContact CG2-CE2 4.25Å
85C94.6Very high84.3Confident0 Ų070.2 Ų70.20%038%0.38CS..THydrogen-bonded Turntrans-72.5-28.4-175-59.40000113.6K25 F87 L104 G105 T109 C110 C133K25-C85 VanDerWaalsContact O-CB 3.23Å; K25-C85 WeakPolarHBondContact O-CB 3.18Å; K25-C85 PolarHBondContact O-N 3.02Å; K25-C85 PolarHBondContact O-SG 3.16Å; K25-C85 VanDerWaalsContact O-SG 3.35Å; C85-F87 PolarHBondContact O-N 3.26Å; C85-L104 HydrophobicContact CB-CD2 4.35Å; C85-G105 PolarHBondContact O-N 3.35Å; C85-T109 VanDerWaalsContact SG-C 3.56Å; C85-C110 PolarHBondContact SG-N 2.94Å; C85-C110 VanDerWaalsContact SG-N 3.39Å; C85-C133 WeakPolarHBondContact CA-SG 3.24Å; C85-C133 HydrophobicContact CB-CB 3.6Å; C85-C133 WeakPolarHBondContact CB-SG 3.03Å; C85-C133 VanDerWaalsContact SG-CA 3.56Å; C85-C133 WeakPolarHBondContact SG-CB 3.3Å; C85-C133 CovalentContact SG-SG 2.03Å; C85-C133 PolarHBondContact SG-SG 2.8Å
86R92.7Very high83.7Confident129 Ų12975 Ų7549%0.48741%0.406SS..THydrogen-bonded Turntrans-73.2-10.4-176.560173.3-178.9108.7-0.7115V84 G105V84-R86 HydrophobicContact CG1-CB 4.47Å; V84-R86 HydrophobicContact CG1-CG 3.33Å; V84-R86 PolarHBondContact O-N 3.22Å; R86-G105 VanDerWaalsContact CA-O 3.24Å; R86-G105 WeakPolarHBondContact CA-O 3.35Å; R86-G105 CarbonylContact O-C 3.55Å; R86-G105 VanDerWaalsContact O-C 3.31Å
87F90.6Very high83.4Confident72 Ų7274.6 Ų74.632%0.31641%0.405SS..SBendtrans-83.5122.2-179.6-68.3-18.5000110.6P82 V84 C85 R89P82-F87 HydrophobicContact CB-CE2 4.28Å; P82-F87 HydrophobicContact CG-CE2 4.06Å; V84-F87 HydrophobicContact CB-CD2 3.89Å; V84-F87 HydrophobicContact CB-CE2 3.96Å; V84-F87 HydrophobicContact CB-CG 4.36Å; V84-F87 HydrophobicContact CB-CZ 4.5Å; V84-F87 HydrophobicContact CG1-CD1 4.26Å; V84-F87 HydrophobicContact CG1-CD2 4.13Å; V84-F87 HydrophobicContact CG1-CE1 4.29Å; V84-F87 HydrophobicContact CG1-CE2 4.17Å; V84-F87 HydrophobicContact CG1-CG 4.19Å; V84-F87 HydrophobicContact CG1-CZ 4.25Å; V84-F87 HydrophobicContact CG2-CE2 4.25Å; C85-F87 PolarHBondContact O-N 3.26Å; F87-R89 PolarHBondContact O-N 3.03Å
88S86.6Confident83.8Confident86 Ų8672.6 Ų72.660%0.60139%0.394SS*.  trans-59.3120.8179.2-54.60000111.3
89R82.3Confident84.3Confident18 Ų1866.8 Ų66.87%0.06836%0.355CS..  trans-137.1135170.6-56.1-166.7177.4106.412.5109.2D79 R81 P82 F87 L91 L104D79-R89 IonicContact OD2-NE 2.79Å; R81-R89 VanDerWaalsContact CZ-CD 3.47Å; P82-R89 PolarHBondContact O-NH1 3.36Å; P82-R89 PolarHBondContact O-NH2 3.17Å; F87-R89 PolarHBondContact O-N 3.03Å; R89-L91 VanDerWaalsContact C-N 3.31Å; R89-L91 PolarHBondContact O-N 3.46Å; R89-L104 HydrophobicContact CB-CB 4.15Å; R89-L104 HydrophobicContact CB-CD1 3.78Å; R89-L104 HydrophobicContact CG-CB 4.49Å; R89-L104 HydrophobicContact CG-CD1 3.91Å
90N77.5Confident84.9Confident169 Ų16964.5 Ų64.590%0.90434%0.341SS*.  trans-78.287.1171.3-65.2-25000108.5
91L79.4Confident85.4Confident66 Ų6662.5 Ų62.535%0.34632%0.319SS..  trans-69.2132.7164.4-66.5176.3000107.8R89 E102 L104R89-L91 VanDerWaalsContact C-N 3.31Å; R89-L91 PolarHBondContact O-N 3.46Å; L91-E102 HydrophobicContact CD1-CB 3.74Å; L91-E102 WeakPolarHBondContact CD1-O 3.32Å; L91-L104 HydrophobicContact CD1-CD1 3.84Å; L91-L104 HydrophobicContact CD1-CG 3.94Å; L91-L104 HydrophobicContact CD2-CD1 4.22Å; L91-L104 HydrophobicContact CG-CD1 4.03Å; L91-L104 HydrophobicContact CG-CG 4.49Å
92K74.7Confident85.8Confident137 Ų13758.5 Ų58.560%0.59631%0.305SS*.  trans-65.3134.1171.3-66.1-176.3177.2179.10107.8D94 N97 N98K92-D94 WeakPolarHBondContact CB-OD2 3.02Å; K92-D94 PolarHBondContact O-N 2.85Å; K92-N97 HydrophobicContact CB-CB 4.46Å; K92-N98 WeakPolarHBondContact O-CB 3.5Å
93P70.7Confident86Confident108 Ų10859 Ų5970%0.70131%0.305SS*.SBendtrans-724.8-178.630.8-36.3000113
94D78.8Confident85.9Confident43 Ų4360 Ų6023%0.2331%0.31CS..SBendtrans-78.5143.9-17974.783.5000112K92 I96 N97 N98K92-D94 WeakPolarHBondContact CB-OD2 3.02Å; K92-D94 PolarHBondContact O-N 2.85Å; D94-I96 PolarHBondContact O-N 2.82Å; D94-I96 VanDerWaalsContact O-N 3.14Å; D94-I96 WeakPolarHBondContact OD1-CA 3.41Å; D94-I96 VanDerWaalsContact OD1-CB 3.29Å; D94-I96 WeakPolarHBondContact OD1-CB 3.45Å; D94-I96 PolarHBondContact OD1-N 2.79Å; D94-I96 VanDerWaalsContact OD1-N 3.08Å; D94-N97 VanDerWaalsContact CG-ND2 3.26Å; D94-N97 PolarHBondContact O-N 2.81Å; D94-N97 PolarHBondContact OD1-N 3.19Å; D94-N97 PolarHBondContact OD1-ND2 3.36Å; D94-N97 PolarHBondContact OD2-ND2 2.95Å; D94-N98 PolarHBondContact O-N 3.18Å
95L80.5Confident85.8Confident16 Ų1659.7 Ų59.78%0.08431%0.309CS..THydrogen-bonded Turntrans-71.1-5.8-176.3-57.6-177.2000113.9L101 R118 V168 Q169 V171 F173L95-L101 HydrophobicContact CD2-CD2 3.52Å; L95-R118 PolarHBondContact O-NH1 2.79Å; L95-V168 HydrophobicContact CD1-CG1 4.5Å; L95-V168 HydrophobicContact CD2-CB 4.32Å; L95-V168 HydrophobicContact CD2-CG1 3.92Å; L95-Q169 HydrophobicContact CD1-CB 4.3Å; L95-V171 HydrophobicContact CD1-CB 4.09Å; L95-V171 HydrophobicContact CD1-CG2 4.04Å; L95-F173 HydrophobicContact CD1-CE2 3.91Å; L95-F173 HydrophobicContact CD1-CZ 3.95Å; L95-F173 HydrophobicContact CD2-CE2 3.9Å; L95-F173 HydrophobicContact CD2-CZ 3.63Å; L95-F173 HydrophobicContact CG-CZ 4.23Å
96I79.1Confident85.7Confident148 Ų14864.5 Ų64.576%0.75934%0.34SS*.THydrogen-bonded Turntrans-84.6-48177.2-58.7173.9000108.8D94D94-I96 PolarHBondContact O-N 2.82Å; D94-I96 VanDerWaalsContact O-N 3.14Å; D94-I96 WeakPolarHBondContact OD1-CA 3.41Å; D94-I96 VanDerWaalsContact OD1-CB 3.29Å; D94-I96 WeakPolarHBondContact OD1-CB 3.45Å; D94-I96 PolarHBondContact OD1-N 2.79Å; D94-I96 VanDerWaalsContact OD1-N 3.08Å
97N81.4Confident85.7Confident107 Ų10761.6 Ų61.657%0.57234%0.335SS*.THydrogen-bonded Turntrans-87.3-24.3-178.2-63.4-58000113.1K92 D94K92-N97 HydrophobicContact CB-CB 4.46Å; D94-N97 VanDerWaalsContact CG-ND2 3.26Å; D94-N97 PolarHBondContact O-N 2.81Å; D94-N97 PolarHBondContact OD1-N 3.19Å; D94-N97 PolarHBondContact OD1-ND2 3.36Å; D94-N97 PolarHBondContact OD2-ND2 2.95Å
98N88.6Confident85.9Confident14 Ų1458.2 Ų58.28%0.07532%0.32CS..  trans-120.863.8-179-166.45.3000112.3K92 D94 Y100 L101 E102K92-N98 WeakPolarHBondContact O-CB 3.5Å; D94-N98 PolarHBondContact O-N 3.18Å; N98-Y100 PolarHBondContact O-N 3.05Å; N98-L101 PolarHBondContact O-N 3.31Å; N98-L101 VanDerWaalsContact O-N 3.11Å; N98-L101 PolarHBondContact OD1-N 2.95Å; N98-E102 PolarHBondContact ND2-N 3.29Å; N98-E102 PolarHBondContact ND2-O 2.82Å; N98-E102 PolarHBondContact OD1-N 3.49Å
99A88.6Confident86.3Confident15 Ų1554.2 Ų54.212%0.12429%0.291CS..THydrogen-bonded Turntrans-62.9-23.8-175.200000114.9Y127A99-Y127 HydrophobicContact CB-CD1 4.13Å; A99-Y127 HydrophobicContact CB-CE1 3.53Å; A99-Y127 HydrophobicContact CB-CE2 4.39Å
100Y92.3Very high87Confident22 Ų2253.4 Ų53.49%0.08629%0.289CS..THydrogen-bonded Turntrans-99.54.1179-59.7-90.1000112.7N98 E102 F116 Y127 R129 H134N98-Y100 PolarHBondContact O-N 3.05Å; Y100-E102 PolarHBondContact O-N 3.37Å; Y100-F116 HydrophobicContact CD1-CB 4.2Å; Y100-F116 AromaticContact CD1-CD2 3.78Å; Y100-F116 HydrophobicContact CD1-CD2 3.78Å; Y100-F116 HydrophobicContact CD1-CE2 4.39Å; Y100-F116 HydrophobicContact CD1-CG 4.13Å; Y100-F116 HydrophobicContact CE1-CB 4.37Å; Y100-F116 HydrophobicContact CE1-CD2 4.48Å; Y100-Y127 HydrophobicContact CE1-CG 4.27Å; Y100-Y127 WeakPolarHBondContact OH-CB 3.1Å; Y100-R129 HydrophobicContact CE1-CB 3.62Å; Y100-R129 HydrophobicContact CE1-CG 4.29Å; Y100-R129 HydrophobicContact CE2-CB 4.4Å; Y100-R129 HydrophobicContact CE2-CG 4.23Å; Y100-R129 VanDerWaalsContact OH-CB 3.31Å; Y100-R129 WeakPolarHBondContact OH-CB 3.31Å; Y100-R129 WeakPolarHBondContact OH-CG 3.23Å; Y100-R129 PolarHBondContact OH-N 3.38Å; Y100-H134 PolarHBondContact O-CE1 3.41Å
101L93.4Very high87.8Confident5 Ų545.4 Ų45.43%0.02625%0.246CC..  trans55.240.3-177.4-51.2177.2000112.2L95 N98 H134 I148 N149 L166 V168 F173L95-L101 HydrophobicContact CD2-CD2 3.52Å; N98-L101 PolarHBondContact O-N 3.31Å; N98-L101 VanDerWaalsContact O-N 3.11Å; N98-L101 PolarHBondContact OD1-N 2.95Å; L101-H134 PolarHBondContact O-CE1 3.46Å; L101-H134 PolarHBondContact O-ND1 2.77Å; L101-H134 VanDerWaalsContact O-ND1 3.11Å; L101-I148 HydrophobicContact CB-CG2 3.7Å; L101-I148 HydrophobicContact CD1-CG2 3.87Å; L101-I148 HydrophobicContact CG-CG2 4.44Å; L101-N149 HydrophobicContact CD1-CB 4.31Å; L101-L166 HydrophobicContact CD1-CD1 3.85Å; L101-L166 HydrophobicContact CD1-CD2 4.06Å; L101-L166 HydrophobicContact CD1-CG 4.23Å; L101-V168 HydrophobicContact CD1-CG2 3.98Å; L101-V168 HydrophobicContact CD2-CG2 4.47Å; L101-F173 HydrophobicContact CD1-CB 4.21Å; L101-F173 HydrophobicContact CD1-CD1 4.01Å; L101-F173 HydrophobicContact CD1-CD2 4.09Å; L101-F173 HydrophobicContact CD1-CE1 4.43Å; L101-F173 HydrophobicContact CD1-CG 3.84Å; L101-F173 HydrophobicContact CD2-CE1 4.4Å; L101-F173 HydrophobicContact CD2-CZ 4.29Å; L101-F173 HydrophobicContact CG-CD1 4.27Å; L101-F173 HydrophobicContact CG-CE1 4.3Å
102E93.4Very high88.5Confident26 Ų2644 Ų4412%0.12124%0.239CC..  trans-71.3147.7-177.1-50.4-167.184.700111L91 N98 Y100 R129 S132 C133L91-E102 HydrophobicContact CD1-CB 3.74Å; L91-E102 WeakPolarHBondContact CD1-O 3.32Å; N98-E102 PolarHBondContact ND2-N 3.29Å; N98-E102 PolarHBondContact ND2-O 2.82Å; N98-E102 PolarHBondContact OD1-N 3.49Å; Y100-E102 PolarHBondContact O-N 3.37Å; E102-R129 IonicContact OE1-CZ 2.89Å; E102-R129 IonicContact OE1-NH1 2.93Å; E102-R129 IonicContact OE1-NH2 3.84Å; E102-R129 PolarHBondContact OE1-NH2 3.32Å; E102-R129 IonicContact OE2-CZ 3.61Å; E102-R129 IonicContact OE2-NH1 3.39Å; E102-R129 PolarHBondContact OE2-NH1 3.29Å; E102-R129 IonicContact OE2-NH2 3.57Å; E102-R129 PolarHBondContact OE2-NH2 3.38Å; E102-S132 WeakPolarHBondContact OE1-CA 3.39Å; E102-C133 CarbonylContact C-O 3.6Å; E102-C133 WeakPolarHBondContact CA-O 3.24Å; E102-C133 WeakPolarHBondContact CB-O 3.35Å; E102-C133 PolarHBondContact OE1-N 2.96Å
103D92.9Very high89.5Confident46 Ų4637.7 Ų37.725%0.24621%0.211CC..  trans-123.6135.5168.4-77.6-74000108.6S108 C133 K135D103-S108 VanDerWaalsContact C-OG 3.22Å; D103-S108 WeakPolarHBondContact O-CB 3.36Å; D103-S108 PolarHBondContact O-OG 2.9Å; D103-C133 PolarHBondContact N-O 2.91Å; D103-C133 CarbonylContact O-C 3.56Å; D103-K135 HydrophobicContact CB-CB 4.44Å; D103-K135 HydrophobicContact CB-CD 4.11Å; D103-K135 HydrophobicContact CB-CG 3.71Å
104L91.3Very high90.6Very high25 Ų2533.3 Ų33.313%0.13119%0.186CC..  trans-124.7130.8-178.9-67.7174.7000110.9C85 R89 L91 C133C85-L104 HydrophobicContact CB-CD2 4.35Å; R89-L104 HydrophobicContact CB-CB 4.15Å; R89-L104 HydrophobicContact CB-CD1 3.78Å; R89-L104 HydrophobicContact CG-CB 4.49Å; R89-L104 HydrophobicContact CG-CD1 3.91Å; L91-L104 HydrophobicContact CD1-CD1 3.84Å; L91-L104 HydrophobicContact CD1-CG 3.94Å; L91-L104 HydrophobicContact CD2-CD1 4.22Å; L91-L104 HydrophobicContact CG-CD1 4.03Å; L91-L104 HydrophobicContact CG-CG 4.49Å; L104-C133 HydrophobicContact CD2-CB 3.47Å; L104-C133 VanDerWaalsContact CD2-CB 3.47Å; L104-C133 VanDerWaalsContact CD2-SG 3.51Å; L104-C133 HydrophobicContact CG-CB 4.45Å
105G92.3Very high91.3Very high2 Ų237.1 Ų37.12%0.02120%0.2CC..SBendtrans155.4175.1-176.100000112.6C85 R86 D107 S108C85-G105 PolarHBondContact O-N 3.35Å; R86-G105 VanDerWaalsContact CA-O 3.24Å; R86-G105 WeakPolarHBondContact CA-O 3.35Å; R86-G105 CarbonylContact O-C 3.55Å; R86-G105 VanDerWaalsContact O-C 3.31Å; G105-D107 PolarHBondContact O-N 3.2Å; G105-S108 WeakPolarHBondContact O-CB 3.44Å; G105-S108 PolarHBondContact O-N 2.94Å
106P92.1Very high92Very high101 Ų10136.4 Ų36.466%0.65620%0.197SC*.THydrogen-bonded Turntrans-57.6-22.9-173.6-26.435.3000115.2
107D93.3Very high92.8Very high68 Ų6830.1 Ų30.136%0.36417%0.165SC..THydrogen-bonded Turntrans-93.78.3177.460.4-25.9000113.7G105 K135 F136G105-D107 PolarHBondContact O-N 3.2Å; D107-K135 VanDerWaalsContact O-CA 3.32Å; D107-K135 WeakPolarHBondContact O-CA 3.24Å; D107-K135 IonicContact OD1-NZ 3.41Å; D107-K135 WeakPolarHBondContact OD2-CD 3.31Å; D107-K135 VanDerWaalsContact OD2-CE 3.27Å; D107-K135 WeakPolarHBondContact OD2-CE 3.38Å; D107-K135 IonicContact OD2-NZ 2.8Å; D107-K135 PolarHBondContact OD2-NZ 2.99Å; D107-F136 WeakPolarHBondContact O-CD1 3.29Å; D107-F136 WeakPolarHBondContact O-CE1 3.45Å; D107-F136 PolarHBondContact O-N 3.3Å
108S95.1Very high93.4Very high0 Ų027.6 Ų27.60%015%0.148CC..EExtended strand (participates in β ladder)trans-107.1147.5178.4-660000113.1D103 G105 H134D103-S108 VanDerWaalsContact C-OG 3.22Å; D103-S108 WeakPolarHBondContact O-CB 3.36Å; D103-S108 PolarHBondContact O-OG 2.9Å; G105-S108 WeakPolarHBondContact O-CB 3.44Å; G105-S108 PolarHBondContact O-N 2.94Å; S108-H134 CarbonylContact C-O 3.57Å; S108-H134 VanDerWaalsContact CA-O 3.24Å; S108-H134 WeakPolarHBondContact CA-O 3.24Å
109T95.6Very high93.7Very high2 Ų230.7 Ų30.71%0.01216%0.162CC..EExtended strand (participates in β ladder)trans-140.6167.6172.8-167.50000110C85 F111 C133 H134 F136 I185C85-T109 VanDerWaalsContact SG-C 3.56Å; T109-F111 HydrophobicContact CG2-CD2 4.07Å; T109-F111 HydrophobicContact CG2-CE1 4.48Å; T109-F111 HydrophobicContact CG2-CE2 3.38Å; T109-F111 HydrophobicContact CG2-CZ 3.63Å; T109-C133 WeakPolarHBondContact O-CA 3.27Å; T109-H134 PolarHBondContact N-O 2.75Å; T109-H134 PolarHBondContact O-N 2.73Å; T109-F136 HydrophobicContact CG2-CB 4.4Å; T109-F136 HydrophobicContact CG2-CD1 3.51Å; T109-F136 HydrophobicContact CG2-CE1 4.03Å; T109-F136 HydrophobicContact CG2-CG 4.09Å; T109-I185 HydrophobicContact CG2-CD1 3.71Å; T109-I185 HydrophobicContact CG2-CG1 4.26Å; T109-I185 HydrophobicContact CG2-CG2 4.28Å
110C95.8Very high93.9Very high1 Ų132.7 Ų32.71%0.00717%0.171CC..EExtended strand (participates in β ladder)trans-80.2139.2175.3-1740000110.3C20 C85 S132C20-C110 WeakPolarHBondContact CA-SG 3.32Å; C20-C110 HydrophobicContact CB-CB 3.61Å; C20-C110 WeakPolarHBondContact CB-SG 3.25Å; C20-C110 WeakPolarHBondContact SG-CB 3.35Å; C20-C110 CovalentContact SG-SG 2.03Å; C20-C110 PolarHBondContact SG-SG 2.83Å; C85-C110 PolarHBondContact SG-N 2.94Å; C85-C110 VanDerWaalsContact SG-N 3.39Å; C110-S132 WeakPolarHBondContact CA-O 3.07Å
111F95.5Very high94Very high2 Ų242 Ų421%0.00921%0.211CC..EExtended strand (participates in β ladder)trans-123.4131.4168-67.8-90.6000110.8C20 T109 H113 S131 S132 H134 F136 L144 V146 I177 I185C20-F111 WeakPolarHBondContact SG-CA 3.46Å; C20-F111 PolarHBondContact SG-N 3.18Å; T109-F111 HydrophobicContact CG2-CD2 4.07Å; T109-F111 HydrophobicContact CG2-CE1 4.48Å; T109-F111 HydrophobicContact CG2-CE2 3.38Å; T109-F111 HydrophobicContact CG2-CZ 3.63Å; F111-H113 PolarHBondContact O-CD2 2.03Å; F111-S131 WeakPolarHBondContact O-CA 3.37Å; F111-S132 PolarHBondContact N-O 3.22Å; F111-S132 PolarHBondContact O-N 2.78Å; F111-H134 HydrophobicContact CD2-CB 3.9Å; F111-H134 HydrophobicContact CE2-CB 4.06Å; F111-F136 HydrophobicContact CE2-CB 4.33Å; F111-F136 HydrophobicContact CZ-CB 3.96Å; F111-L144 HydrophobicContact CE1-CD2 4.21Å; F111-V146 HydrophobicContact CD1-CG2 4.45Å; F111-V146 HydrophobicContact CD2-CG2 3.87Å; F111-V146 HydrophobicContact CE1-CB 4.13Å; F111-V146 HydrophobicContact CE1-CG2 4.29Å; F111-V146 HydrophobicContact CE2-CB 4.25Å; F111-V146 HydrophobicContact CE2-CG2 3.67Å; F111-V146 HydrophobicContact CG-CG2 4.25Å; F111-V146 HydrophobicContact CZ-CB 3.94Å; F111-V146 HydrophobicContact CZ-CG2 3.9Å; F111-I177 HydrophobicContact CB-CD1 3.76Å; F111-I177 HydrophobicContact CB-CG1 4.23Å; F111-I177 HydrophobicContact CD1-CD1 3.98Å; F111-I177 HydrophobicContact CD1-CG1 4.48Å; F111-I177 HydrophobicContact CG-CD1 3.96Å; F111-I185 HydrophobicContact CE1-CD1 4.08Å; F111-I185 HydrophobicContact CZ-CD1 4.21Å
112D94.2Very high94Very high36 Ų3648.1 Ų48.119%0.19325%0.249CC..EExtended strand (participates in β ladder)trans-75.9141.3170.3-72.9-46.6000109.1K19 C20 T130 Y178K19-D112 VanDerWaalsContact CA-OD1 3.31Å; K19-D112 WeakPolarHBondContact CA-OD1 3.22Å; C20-D112 PolarHBondContact N-OD1 3.47Å; C20-D112 PolarHBondContact SG-N 3.02Å; D112-T130 CarbonylContact C-O 3.4Å; D112-T130 WeakPolarHBondContact CA-O 3.5Å; D112-Y178 HydrophobicContact CB-CD2 4.31Å; D112-Y178 PolarHBondContact O-N 2.86Å
113H94.7Very high94Very high4 Ų449 Ų492%0.01926%0.258CS..EExtended strand (participates in β ladder)trans-151.7162.1-179.157.769.8000111.8F111 F116 R129 T130 S131 S132 T175 D176F111-H113 PolarHBondContact O-CD2 2.03Å; H113-F116 AromaticContact CD2-CE2 3.74Å; H113-F116 AromaticContact CE1-CD2 3.39Å; H113-F116 WeakPolarHBondContact CE1-CD2 3.39Å; H113-F116 AromaticContact CE1-CE2 3.61Å; H113-F116 AromaticContact CG-CE2 3.82Å; H113-F116 AromaticContact ND1-CD2 3.54Å; H113-F116 AromaticContact ND1-CE2 3.73Å; H113-F116 AromaticContact NE2-CD2 3.85Å; H113-F116 AromaticContact NE2-CE2 3.6Å; H113-R129 PolarHBondContact CE1-O 3.14Å; H113-R129 VanDerWaalsContact CE1-O 3.22Å; H113-T130 VanDerWaalsContact CE1-C 3.48Å; H113-T130 PolarHBondContact N-O 3.28Å; H113-T130 CarbonylContact O-C 3.59Å; H113-T130 VanDerWaalsContact O-CA 3.22Å; H113-T130 WeakPolarHBondContact O-CA 3.04Å; H113-T130 VanDerWaalsContact O-CB 3.25Å; H113-T130 WeakPolarHBondContact O-CB 3.4Å; H113-S131 PolarHBondContact CE1-N 2.79Å; H113-S131 VanDerWaalsContact NE2-CA 3.35Å; H113-S131 WeakPolarHBondContact NE2-CA 3.13Å; H113-S131 PolarHBondContact NE2-N 2.99Å; H113-S132 PolarHBondContact CD2-OG 3.35Å; H113-S132 WeakPolarHBondContact NE2-CB 3.49Å; H113-S132 PolarHBondContact NE2-N 2.66Å; H113-S132 PolarHBondContact NE2-OG 2.95Å; H113-T175 HydrophobicContact CB-CG2 4.26Å; H113-D176 CarbonylContact C-O 3.58Å; H113-D176 VanDerWaalsContact CA-O 3.22Å; H113-D176 WeakPolarHBondContact CA-O 3.36Å
114G93.8Very high94.1Very high17 Ų1754.9 Ų54.918%0.17528%0.277CS..SBendtrans-63.2179.4165.800000111.8F116 T175 D176G114-F116 PolarHBondContact O-N 3.3Å; G114-T175 PolarHBondContact O-OG1 2.88Å; G114-D176 PolarHBondContact N-O 3.19Å
115K93.7Very high94.3Very high122 Ų12257.6 Ų57.653%0.5329%0.289SS..  trans-63.8128.1177-68.6-176.6-178.9178.70110.1V117 T126 Y127K115-V117 PolarHBondContact O-N 3.02Å; K115-T126 HydrophobicContact CB-CG2 3.61Å; K115-T126 HydrophobicContact CD-CG2 3.84Å; K115-T126 HydrophobicContact CG-CG2 4.31Å; K115-Y127 VanDerWaalsContact CB-O 3.24Å; K115-Y127 WeakPolarHBondContact CB-O 3.42Å; K115-Y127 WeakPolarHBondContact CG-O 3.24Å
116F94Very high94.5Very high1 Ų161.3 Ų61.30%0.00431%0.311CS..  trans-65133.9172.2-99.4-96.5000109.9Y100 H113 G114 T126 Y127 F173 T175Y100-F116 HydrophobicContact CD1-CB 4.2Å; Y100-F116 AromaticContact CD1-CD2 3.78Å; Y100-F116 HydrophobicContact CD1-CD2 3.78Å; Y100-F116 HydrophobicContact CD1-CE2 4.39Å; Y100-F116 HydrophobicContact CD1-CG 4.13Å; Y100-F116 HydrophobicContact CE1-CB 4.37Å; Y100-F116 HydrophobicContact CE1-CD2 4.48Å; H113-F116 AromaticContact CD2-CE2 3.74Å; H113-F116 AromaticContact CE1-CD2 3.39Å; H113-F116 WeakPolarHBondContact CE1-CD2 3.39Å; H113-F116 AromaticContact CE1-CE2 3.61Å; H113-F116 AromaticContact CG-CE2 3.82Å; H113-F116 AromaticContact ND1-CD2 3.54Å; H113-F116 AromaticContact ND1-CE2 3.73Å; H113-F116 AromaticContact NE2-CD2 3.85Å; H113-F116 AromaticContact NE2-CE2 3.6Å; G114-F116 PolarHBondContact O-N 3.3Å; F116-T126 CarbonylContact O-C 3.44Å; F116-T126 WeakPolarHBondContact O-CA 3.44Å; F116-Y127 HydrophobicContact CB-CD2 4.12Å; F116-Y127 PolarHBondContact O-N 2.96Å; F116-F173 HydrophobicContact CD1-CD1 4.38Å; F116-T175 HydrophobicContact CD2-CG2 4.23Å; F116-T175 HydrophobicContact CE1-CG2 4.11Å; F116-T175 HydrophobicContact CE2-CG2 3.82Å; F116-T175 HydrophobicContact CZ-CG2 3.76Å
117V96.4Very high94.5Very high17 Ų1758.5 Ų58.510%0.10329%0.288CS..EExtended strand (participates in β ladder)trans-113.9124172.9178.20000108.5K115 R124 Q125 T126 F173 S174K115-V117 PolarHBondContact O-N 3.02Å; V117-R124 HydrophobicContact CG1-CG 3.92Å; V117-Q125 CarbonylContact C-O 3.59Å; V117-Q125 WeakPolarHBondContact CA-O 3.43Å; V117-T126 HydrophobicContact CG2-CG2 4.41Å; V117-F173 CarbonylContact O-C 3.6Å; V117-F173 WeakPolarHBondContact O-CA 3.1Å; V117-S174 PolarHBondContact N-O 3.1Å; V117-S174 PolarHBondContact O-N 3.33Å
118R94.6Very high94.4Very high53 Ų5359.4 Ų59.420%0.230%0.3CS..EExtended strand (participates in β ladder)trans-106.4125.7171.5-179.5175.781.6175.26109.1L95 R124 Q125 Y127 V171 E172 F173L95-R118 PolarHBondContact O-NH1 2.79Å; R118-R124 CarbonylContact O-C 3.55Å; R118-R124 WeakPolarHBondContact O-CA 3.4Å; R118-Q125 PolarHBondContact N-O 2.93Å; R118-Q125 PolarHBondContact O-N 3.38Å; R118-Y127 HydrophobicContact CB-CE2 3.66Å; R118-Y127 PolarHBondContact NE-OH 2.97Å; R118-Y127 PolarHBondContact NH1-OH 2.82Å; R118-Y127 PolarHBondContact NH2-OH 3.08Å; R118-V171 HydrophobicContact CG-CG1 3.31Å; R118-E172 CarbonylContact C-O 3.59Å; R118-E172 WeakPolarHBondContact CA-O 3.35Å; R118-F173 HydrophobicContact CB-CD1 4.35Å; R118-F173 HydrophobicContact CB-CE1 4.07Å; R118-F173 HydrophobicContact CG-CD1 4.49Å; R118-F173 HydrophobicContact CG-CE1 3.91Å; R118-F173 HydrophobicContact CG-CE2 4.47Å; R118-F173 HydrophobicContact CG-CZ 3.88Å
119Q95.1Very high94.2Very high80 Ų8061.8 Ų61.837%0.37431%0.309SS..EExtended strand (participates in β ladder)trans-136.9134.8-176.3-175.5167.8-22.600111.4S123 R124 E172Q119-S123 WeakPolarHBondContact CA-O 3.35Å; Q119-R124 HydrophobicContact CB-CG 4.45Å; Q119-R124 HydrophobicContact CG-CB 4.36Å; Q119-R124 HydrophobicContact CG-CG 4.47Å; Q119-E172 PolarHBondContact N-O 3.2Å; Q119-E172 PolarHBondContact O-N 3.45Å
120N93.3Very high94.1Very high57 Ų5762.6 Ų62.631%0.30531%0.313SS..  trans-128.7-169.8167.666.423.5000109.1T122 S123 V171N120-T122 PolarHBondContact O-N 3.02Å; N120-T122 PolarHBondContact OD1-N 2.87Å; N120-T122 PolarHBondContact OD1-OG1 2.73Å; N120-S123 VanDerWaalsContact CG-OG 3.26Å; N120-S123 PolarHBondContact N-O 3.02Å; N120-S123 PolarHBondContact ND2-OG 2.79Å; N120-S123 PolarHBondContact OD1-N 3.39Å; N120-S123 PolarHBondContact OD1-O 2.93Å; N120-S123 PolarHBondContact OD1-OG 3.21Å; N120-V171 HydrophobicContact CB-CG2 4.41Å
121K92.8Very high94Very high217 Ų21762.5 Ų62.594%0.94331%0.313SS*.SBendtrans-61.9-24-178.1-65.4-174.7179.7-179.50114.4
122T93.6Very high93.9Very high134 Ų13462.4 Ų62.482%0.82231%0.313SS*.SBendtrans-118.4-14.8-170.656.60000114N120N120-T122 PolarHBondContact O-N 3.02Å; N120-T122 PolarHBondContact OD1-N 2.87Å; N120-T122 PolarHBondContact OD1-OG1 2.73Å
123S94.1Very high94Very high45 Ų4560.9 Ų60.932%0.31530%0.304SS..  trans-148.7147.9-170.4650000112.3Q119 N120Q119-S123 WeakPolarHBondContact CA-O 3.35Å; N120-S123 VanDerWaalsContact CG-OG 3.26Å; N120-S123 PolarHBondContact N-O 3.02Å; N120-S123 PolarHBondContact ND2-OG 2.79Å; N120-S123 PolarHBondContact OD1-N 3.39Å; N120-S123 PolarHBondContact OD1-O 2.93Å; N120-S123 PolarHBondContact OD1-OG 3.21Å
124R95.9Very high94Very high168 Ų16860.7 Ų60.763%0.63430%0.304SS*.EExtended strand (participates in β ladder)trans-131.2125.5171.8-176.1179.2-176.8-131.6-0.9108.1V117 R118 Q119V117-R124 HydrophobicContact CG1-CG 3.92Å; R118-R124 CarbonylContact O-C 3.55Å; R118-R124 WeakPolarHBondContact O-CA 3.4Å; Q119-R124 HydrophobicContact CB-CG 4.45Å; Q119-R124 HydrophobicContact CG-CB 4.36Å; Q119-R124 HydrophobicContact CG-CG 4.47Å
125Q95.1Very high94.1Very high83 Ų8363 Ų6339%0.38831%0.309SS..EExtended strand (participates in β ladder)trans-126.9139.4-178.6-71.8172.2-34.100109.3V117 R118V117-Q125 CarbonylContact C-O 3.59Å; V117-Q125 WeakPolarHBondContact CA-O 3.43Å; R118-Q125 PolarHBondContact N-O 2.93Å; R118-Q125 PolarHBondContact O-N 3.38Å
126T95.4Very high94.2Very high79 Ų7958.8 Ų58.849%0.48529%0.291SS..EExtended strand (participates in β ladder)trans-117129.5178.2-57.10000108.7K115 F116 V117K115-T126 HydrophobicContact CB-CG2 3.61Å; K115-T126 HydrophobicContact CD-CG2 3.84Å; K115-T126 HydrophobicContact CG-CG2 4.31Å; F116-T126 CarbonylContact O-C 3.44Å; F116-T126 WeakPolarHBondContact O-CA 3.44Å; V117-T126 HydrophobicContact CG2-CG2 4.41Å
127Y92.7Very high94.3Very high42 Ų4264.5 Ų64.517%0.16532%0.315CS..  trans-98.6138.2-178.4-68.9-80.6000110.6A99 Y100 K115 F116 R118A99-Y127 HydrophobicContact CB-CD1 4.13Å; A99-Y127 HydrophobicContact CB-CE1 3.53Å; A99-Y127 HydrophobicContact CB-CE2 4.39Å; Y100-Y127 HydrophobicContact CE1-CG 4.27Å; Y100-Y127 WeakPolarHBondContact OH-CB 3.1Å; K115-Y127 VanDerWaalsContact CB-O 3.24Å; K115-Y127 WeakPolarHBondContact CB-O 3.42Å; K115-Y127 WeakPolarHBondContact CG-O 3.24Å; F116-Y127 HydrophobicContact CB-CD2 4.12Å; F116-Y127 PolarHBondContact O-N 2.96Å; R118-Y127 HydrophobicContact CB-CE2 3.66Å; R118-Y127 PolarHBondContact NE-OH 2.97Å; R118-Y127 PolarHBondContact NH1-OH 2.82Å; R118-Y127 PolarHBondContact NH2-OH 3.08Å
128S90.2Very high94.2Very high87 Ų8765.2 Ų65.261%0.60832%0.321SS*.  trans-79.7-27.2-170.153.10000114.3
129R91.4Very high93.8Very high51 Ų5164.3 Ų64.319%0.19232%0.323CS..  trans-66.7142.6-178.3-58.8176.140.8-150.9-12.2110.4Q18 Y100 E102 H113 S131Q18-R129 VanDerWaalsContact OE1-CB 3.3Å; Q18-R129 VanDerWaalsContact OE1-CD 3.26Å; Y100-R129 HydrophobicContact CE1-CB 3.62Å; Y100-R129 HydrophobicContact CE1-CG 4.29Å; Y100-R129 HydrophobicContact CE2-CB 4.4Å; Y100-R129 HydrophobicContact CE2-CG 4.23Å; Y100-R129 VanDerWaalsContact OH-CB 3.31Å; Y100-R129 WeakPolarHBondContact OH-CB 3.31Å; Y100-R129 WeakPolarHBondContact OH-CG 3.23Å; Y100-R129 PolarHBondContact OH-N 3.38Å; E102-R129 IonicContact OE1-CZ 2.89Å; E102-R129 IonicContact OE1-NH1 2.93Å; E102-R129 IonicContact OE1-NH2 3.84Å; E102-R129 PolarHBondContact OE1-NH2 3.32Å; E102-R129 IonicContact OE2-CZ 3.61Å; E102-R129 IonicContact OE2-NH1 3.39Å; E102-R129 PolarHBondContact OE2-NH1 3.29Å; E102-R129 IonicContact OE2-NH2 3.57Å; E102-R129 PolarHBondContact OE2-NH2 3.38Å; H113-R129 PolarHBondContact CE1-O 3.14Å; H113-R129 VanDerWaalsContact CE1-O 3.22Å; R129-S131 PolarHBondContact NH2-O 3.17Å
130T93Very high93.4Very high18 Ų1867 Ų6711%0.1133%0.333CS..  trans-11613.5-177.446.80000112.4Q18 D112 H113Q18-T130 PolarHBondContact N-OG1 2.95Å; Q18-T130 PolarHBondContact O-OG1 3.11Å; D112-T130 CarbonylContact C-O 3.4Å; D112-T130 WeakPolarHBondContact CA-O 3.5Å; H113-T130 VanDerWaalsContact CE1-C 3.48Å; H113-T130 PolarHBondContact N-O 3.28Å; H113-T130 CarbonylContact O-C 3.59Å; H113-T130 VanDerWaalsContact O-CA 3.22Å; H113-T130 WeakPolarHBondContact O-CA 3.04Å; H113-T130 VanDerWaalsContact O-CB 3.25Å; H113-T130 WeakPolarHBondContact O-CB 3.4Å
131S94.3Very high92.9Very high0 Ų071.8 Ų71.80%036%0.359CS..EExtended strand (participates in β ladder)trans-153144.3173.238.70000111.1Q18 K19 I27 F111 H113 R129Q18-S131 VanDerWaalsContact CB-OG 3.24Å; Q18-S131 WeakPolarHBondContact CB-OG 3.05Å; Q18-S131 PolarHBondContact O-OG 3.48Å; K19-S131 PolarHBondContact N-OG 3.18Å; I27-S131 WeakPolarHBondContact CG2-OG 3.42Å; F111-S131 WeakPolarHBondContact O-CA 3.37Å; H113-S131 PolarHBondContact CE1-N 2.79Å; H113-S131 VanDerWaalsContact NE2-CA 3.35Å; H113-S131 WeakPolarHBondContact NE2-CA 3.13Å; H113-S131 PolarHBondContact NE2-N 2.99Å; R129-S131 PolarHBondContact NH2-O 3.17Å
132S94.6Very high92.4Very high0 Ų063.1 Ų63.10%033%0.328CS..EExtended strand (participates in β ladder)trans-150.5156.3-17657.40000111.4E102 C110 F111 H113 H134E102-S132 WeakPolarHBondContact OE1-CA 3.39Å; C110-S132 WeakPolarHBondContact CA-O 3.07Å; F111-S132 PolarHBondContact N-O 3.22Å; F111-S132 PolarHBondContact O-N 2.78Å; H113-S132 PolarHBondContact CD2-OG 3.35Å; H113-S132 WeakPolarHBondContact NE2-CB 3.49Å; H113-S132 PolarHBondContact NE2-N 2.66Å; H113-S132 PolarHBondContact NE2-OG 2.95Å; S132-H134 PolarHBondContact OG-CD2 2.81Å; S132-H134 PolarHBondContact OG-NE2 2.92Å
133C95.1Very high92.2Very high3 Ų358.3 Ų58.32%0.0230%0.297CS..EExtended strand (participates in β ladder)trans-88.7126.9176.5-64.60000111.3C85 E102 D103 L104 T109C85-C133 WeakPolarHBondContact CA-SG 3.24Å; C85-C133 HydrophobicContact CB-CB 3.6Å; C85-C133 WeakPolarHBondContact CB-SG 3.03Å; C85-C133 VanDerWaalsContact SG-CA 3.56Å; C85-C133 WeakPolarHBondContact SG-CB 3.3Å; C85-C133 CovalentContact SG-SG 2.03Å; C85-C133 PolarHBondContact SG-SG 2.8Å; E102-C133 CarbonylContact C-O 3.6Å; E102-C133 WeakPolarHBondContact CA-O 3.24Å; E102-C133 WeakPolarHBondContact CB-O 3.35Å; E102-C133 PolarHBondContact OE1-N 2.96Å; D103-C133 PolarHBondContact N-O 2.91Å; D103-C133 CarbonylContact O-C 3.56Å; L104-C133 HydrophobicContact CD2-CB 3.47Å; L104-C133 VanDerWaalsContact CD2-CB 3.47Å; L104-C133 VanDerWaalsContact CD2-SG 3.51Å; L104-C133 HydrophobicContact CG-CB 4.45Å; T109-C133 WeakPolarHBondContact O-CA 3.27Å
134H95.8Very high92.2Very high1 Ų156.1 Ų56.11%0.00528%0.282CS..EExtended strand (participates in β ladder)trans-137.7154.2176.1-65.5-67.8000111.6Y100 L101 S108 T109 F111 S132 V146Y100-H134 PolarHBondContact O-CE1 3.41Å; L101-H134 PolarHBondContact O-CE1 3.46Å; L101-H134 PolarHBondContact O-ND1 2.77Å; L101-H134 VanDerWaalsContact O-ND1 3.11Å; S108-H134 CarbonylContact C-O 3.57Å; S108-H134 VanDerWaalsContact CA-O 3.24Å; S108-H134 WeakPolarHBondContact CA-O 3.24Å; T109-H134 PolarHBondContact N-O 2.75Å; T109-H134 PolarHBondContact O-N 2.73Å; F111-H134 HydrophobicContact CD2-CB 3.9Å; F111-H134 HydrophobicContact CE2-CB 4.06Å; S132-H134 PolarHBondContact OG-CD2 2.81Å; S132-H134 PolarHBondContact OG-NE2 2.92Å; H134-V146 HydrophobicContact CB-CG2 3.78Å
135K96Very high92.2Very high64 Ų6449.9 Ų49.928%0.27826%0.26SS..EExtended strand (participates in β ladder)trans-63.7152.4169.6-79.1175.3-177.2-129.40110.6D103 D107 I147D103-K135 HydrophobicContact CB-CB 4.44Å; D103-K135 HydrophobicContact CB-CD 4.11Å; D103-K135 HydrophobicContact CB-CG 3.71Å; D107-K135 VanDerWaalsContact O-CA 3.32Å; D107-K135 WeakPolarHBondContact O-CA 3.24Å; D107-K135 IonicContact OD1-NZ 3.41Å; D107-K135 WeakPolarHBondContact OD2-CD 3.31Å; D107-K135 VanDerWaalsContact OD2-CE 3.27Å; D107-K135 WeakPolarHBondContact OD2-CE 3.38Å; D107-K135 IonicContact OD2-NZ 2.8Å; D107-K135 PolarHBondContact OD2-NZ 2.99Å; K135-I147 HydrophobicContact CB-CB 3.82Å; K135-I147 HydrophobicContact CB-CD1 4.31Å; K135-I147 HydrophobicContact CB-CG1 4.5Å; K135-I147 HydrophobicContact CB-CG2 4.39Å; K135-I147 PolarHBondContact O-N 2.02Å
136F95.6Very high92.2Very high35 Ų3545.9 Ų45.915%0.15424%0.241CC..EExtended strand (participates in β ladder)trans-137.6158.5175.468.6-84.4000111.6D107 T109 F111 L144 Q145 I185D107-F136 WeakPolarHBondContact O-CD1 3.29Å; D107-F136 WeakPolarHBondContact O-CE1 3.45Å; D107-F136 PolarHBondContact O-N 3.3Å; T109-F136 HydrophobicContact CG2-CB 4.4Å; T109-F136 HydrophobicContact CG2-CD1 3.51Å; T109-F136 HydrophobicContact CG2-CE1 4.03Å; T109-F136 HydrophobicContact CG2-CG 4.09Å; F111-F136 HydrophobicContact CE2-CB 4.33Å; F111-F136 HydrophobicContact CZ-CB 3.96Å; F136-L144 HydrophobicContact CB-CD1 4.01Å; F136-L144 HydrophobicContact CD2-CD1 4.16Å; F136-L144 HydrophobicContact CG-CD1 4.43Å; F136-Q145 CarbonylContact C-O 3.55Å; F136-Q145 WeakPolarHBondContact CA-O 3.44Å; F136-Q145 WeakPolarHBondContact CB-O 3.24Å; F136-I185 HydrophobicContact CD1-CG2 4.21Å; F136-I185 HydrophobicContact CD2-CG2 3.34Å; F136-I185 HydrophobicContact CE1-CG2 4.15Å; F136-I185 HydrophobicContact CE2-CG2 3.27Å; F136-I185 HydrophobicContact CG-CG2 3.84Å; F136-I185 HydrophobicContact CZ-CG2 3.7Å
137K95.5Very high92.3Very high120 Ų12043.6 Ų43.652%0.52223%0.226SC..EExtended strand (participates in β ladder)trans-132.6132.8171.8-174.6175.1-178.2177.30109.7Q145 I147K137-Q145 HydrophobicContact CB-CB 4.42Å; K137-Q145 PolarHBondContact N-O 3.35Å; K137-Q145 PolarHBondContact O-N 3.33Å; K137-I147 HydrophobicContact CB-CD1 4.24Å
138C93.6Very high92.4Very high33 Ų3341.6 Ų41.622%0.22322%0.218CC..EExtended strand (participates in β ladder)trans-103.6138174.4-54.10000109.2C186 N189C138-C186 HydrophobicContact CB-CB 3.56Å; C138-C186 WeakPolarHBondContact CB-SG 3.44Å; C138-C186 WeakPolarHBondContact SG-CA 3.4Å; C138-C186 WeakPolarHBondContact SG-CB 3.36Å; C138-C186 CovalentContact SG-SG 2.01Å; C138-C186 PolarHBondContact SG-SG 3.41Å; C138-N189 HydrophobicContact CB-CB 3.79Å
139S87.3Confident92.5Very high34 Ų3440.7 Ų40.724%0.23821%0.206CC..EExtended strand (participates in β ladder)trans-150.7134.3173.7174.40000110.6N141 A142 D143S139-N141 PolarHBondContact O-N 2.8Å; S139-N141 PolarHBondContact OG-N 3.34Å; S139-A142 PolarHBondContact O-N 3.38Å; S139-A142 VanDerWaalsContact O-N 3.16Å; S139-D143 PolarHBondContact N-O 2.8Å; S139-D143 WeakPolarHBondContact O-CA 3.17Å; S139-D143 PolarHBondContact O-N 2.94Å
140K85.5Confident92.5Very high137 Ų13741.4 Ų41.460%0.59623%0.229SC*.THydrogen-bonded Turntrans-56.9-21.2173.1-65.8-175.1177.5-179.70113.4P191K140-P191 WeakPolarHBondContact O-CA 3.29Å; K140-P191 WeakPolarHBondContact O-CB 3.31Å; K140-P191 WeakPolarHBondContact O-CG 3.44Å
141N84.3Confident92.6Very high156 Ų15645 Ų4583%0.83424%0.243SC*.THydrogen-bonded Turntrans-100.4-23.6-178.8-61.7-16.9000113.7S139S139-N141 PolarHBondContact O-N 2.8Å; S139-N141 PolarHBondContact OG-N 3.34Å
142A81.9Confident92.7Very high36 Ų3648 Ų4830%0.29826%0.264SS..THydrogen-bonded Turntrans-123.50.5-169.600000114S139S139-A142 PolarHBondContact O-N 3.38Å; S139-A142 VanDerWaalsContact O-N 3.16Å
143D87.9Confident92.7Very high32 Ų3250 Ų5017%0.17127%0.273CS..EExtended strand (participates in β ladder)trans64.6-166-174.3-150.7-16.1000112.1S139 R156 C182 P191S139-D143 PolarHBondContact N-O 2.8Å; S139-D143 WeakPolarHBondContact O-CA 3.17Å; S139-D143 PolarHBondContact O-N 2.94Å; D143-R156 HydrophobicContact CB-CG 4.41Å; D143-C182 WeakPolarHBondContact OD1-CB 3.36Å; D143-C182 PolarHBondContact OD1-SG 2.71Å; D143-P191 HydrophobicContact CB-CG 3.91Å
144L94.5Very high92.6Very high0 Ų053.7 Ų53.70%030%0.296CS..EExtended strand (participates in β ladder)trans-64.9132.1168.2174.467.1000110.6F111 F136 C155 P180 C182 I185F111-L144 HydrophobicContact CE1-CD2 4.21Å; F136-L144 HydrophobicContact CB-CD1 4.01Å; F136-L144 HydrophobicContact CD2-CD1 4.16Å; F136-L144 HydrophobicContact CG-CD1 4.43Å; L144-C155 WeakPolarHBondContact CB-O 3.43Å; L144-C155 HydrophobicContact CD2-CB 4.3Å; L144-C155 HydrophobicContact CG-CB 4.12Å; L144-C155 CarbonylContact O-C 3.59Å; L144-C155 WeakPolarHBondContact O-CA 3.27Å; L144-C155 PolarHBondContact O-N 3.34Å; L144-P180 HydrophobicContact CD2-CG 4.12Å; L144-C182 HydrophobicContact CB-CB 4.18Å; L144-I185 HydrophobicContact CD1-CB 4.38Å; L144-I185 HydrophobicContact CD1-CD1 4.2Å; L144-I185 HydrophobicContact CD1-CG2 4.01Å; L144-I185 HydrophobicContact CD2-CD1 3.76Å
145Q95.8Very high92.5Very high36 Ų3653.7 Ų53.717%0.16830%0.297CS..EExtended strand (participates in β ladder)trans-122.2134.8170.5-70.61728300109.4F136 K137 F153F136-Q145 CarbonylContact C-O 3.55Å; F136-Q145 WeakPolarHBondContact CA-O 3.44Å; F136-Q145 WeakPolarHBondContact CB-O 3.24Å; K137-Q145 HydrophobicContact CB-CB 4.42Å; K137-Q145 PolarHBondContact N-O 3.35Å; K137-Q145 PolarHBondContact O-N 3.33Å; Q145-F153 CarbonylContact C-O 3.49Å; Q145-F153 VanDerWaalsContact CA-O 3.25Å; Q145-F153 WeakPolarHBondContact CA-O 3.43Å
146V96.1Very high92.2Very high0 Ų056.3 Ų56.30%031%0.305CS..EExtended strand (participates in β ladder)trans-91.6139.9168.462.70000108.7F111 H134 I148 S152 F153 C155 L164 I177F111-V146 HydrophobicContact CD1-CG2 4.45Å; F111-V146 HydrophobicContact CD2-CG2 3.87Å; F111-V146 HydrophobicContact CE1-CB 4.13Å; F111-V146 HydrophobicContact CE1-CG2 4.29Å; F111-V146 HydrophobicContact CE2-CB 4.25Å; F111-V146 HydrophobicContact CE2-CG2 3.67Å; F111-V146 HydrophobicContact CG-CG2 4.25Å; F111-V146 HydrophobicContact CZ-CB 3.94Å; F111-V146 HydrophobicContact CZ-CG2 3.9Å; H134-V146 HydrophobicContact CB-CG2 3.78Å; V146-I148 HydrophobicContact CG2-CD1 4.33Å; V146-I148 HydrophobicContact CG2-CG1 3.94Å; V146-S152 CarbonylContact O-C 3.59Å; V146-S152 WeakPolarHBondContact O-CA 3.21Å; V146-F153 HydrophobicContact CG1-CB 3.82Å; V146-F153 PolarHBondContact N-O 2.93Å; V146-F153 PolarHBondContact O-N 3.41Å; V146-C155 HydrophobicContact CB-CB 4.36Å; V146-C155 HydrophobicContact CG1-CB 4.22Å; V146-L164 HydrophobicContact CG1-CD1 4.31Å; V146-I177 HydrophobicContact CB-CD1 4.31Å; V146-I177 HydrophobicContact CG1-CD1 4.03Å; V146-I177 HydrophobicContact CG2-CD1 4.05Å
147I96.3Very high91.7Very high31 Ų3157.8 Ų57.816%0.15932%0.319CS..EExtended strand (participates in β ladder)trans-114.7116.3179-55.7173.7000107.6K135 K137 K151K135-I147 HydrophobicContact CB-CB 3.82Å; K135-I147 HydrophobicContact CB-CD1 4.31Å; K135-I147 HydrophobicContact CB-CG1 4.5Å; K135-I147 HydrophobicContact CB-CG2 4.39Å; K135-I147 PolarHBondContact O-N 2.02Å; K137-I147 HydrophobicContact CB-CD1 4.24Å; I147-K151 CarbonylContact C-O 3.58Å; I147-K151 VanDerWaalsContact CA-O 3.28Å; I147-K151 WeakPolarHBondContact CA-O 3.43Å
148I95.1Very high91Very high0 Ų059.6 Ų59.60%032%0.323CS..EExtended strand (participates in β ladder)trans-121.4120.3179-52.5-169.8000108.3L101 V146 G150 K151 F153 L164 L166L101-I148 HydrophobicContact CB-CG2 3.7Å; L101-I148 HydrophobicContact CD1-CG2 3.87Å; L101-I148 HydrophobicContact CG-CG2 4.44Å; V146-I148 HydrophobicContact CG2-CD1 4.33Å; V146-I148 HydrophobicContact CG2-CG1 3.94Å; I148-G150 PolarHBondContact O-N 2.73Å; I148-K151 PolarHBondContact N-O 2.82Å; I148-K151 PolarHBondContact O-N 2.69Å; I148-F153 HydrophobicContact CB-CE2 4.2Å; I148-L164 HydrophobicContact CD1-CD1 3.46Å; I148-L164 VanDerWaalsContact CD1-CD1 3.46Å; I148-L164 HydrophobicContact CD1-CD2 4.09Å; I148-L164 HydrophobicContact CD1-CG 4.45Å; I148-L164 HydrophobicContact CG1-CD1 4.32Å; I148-L166 HydrophobicContact CB-CD1 4.45Å; I148-L166 HydrophobicContact CG2-CD1 4.01Å; I148-L166 HydrophobicContact CG2-CD2 4.36Å
149N92.6Very high90.5Very high68 Ų6865.2 Ų65.236%0.36436%0.357SS..THydrogen-bonded Turntrans49.945.6-176.9-168.258.5000112.3L101 K151 L166 V168L101-N149 HydrophobicContact CD1-CB 4.31Å; N149-K151 PolarHBondContact O-N 2.74Å; N149-K151 VanDerWaalsContact O-N 3.17Å; N149-L166 HydrophobicContact CB-CD1 4Å; N149-V168 HydrophobicContact CB-CG2 4.18Å; N149-V168 VanDerWaalsContact ND2-CG2 3.27Å; N149-V168 WeakPolarHBondContact ND2-CG2 3.21Å
150G92.6Very high90.6Very high65 Ų6570.7 Ų70.767%0.6738%0.378SS*.THydrogen-bonded Turntrans74.6-6.7-179.500000116.2I148I148-G150 PolarHBondContact O-N 2.73Å
151K94.8Very high90.9Very high95 Ų9566.1 Ų66.141%0.41336%0.363SS..EExtended strand (participates in β ladder)trans-92.4131177.1-68.2178178.5172.30110.4I147 I148 N149 F153 L166 E167I147-K151 CarbonylContact C-O 3.58Å; I147-K151 VanDerWaalsContact CA-O 3.28Å; I147-K151 WeakPolarHBondContact CA-O 3.43Å; I148-K151 PolarHBondContact N-O 2.82Å; I148-K151 PolarHBondContact O-N 2.69Å; N149-K151 PolarHBondContact O-N 2.74Å; N149-K151 VanDerWaalsContact O-N 3.17Å; K151-F153 HydrophobicContact CB-CE2 3.69Å; K151-F153 HydrophobicContact CB-CZ 3.95Å; K151-F153 WeakPolarHBondContact O-CD2 3.48Å; K151-F153 WeakPolarHBondContact O-CE2 3.34Å; K151-L166 HydrophobicContact CD-CB 4.37Å; K151-E167 PolarHBondContact NZ-O 2.8Å
152S95Very high91.3Very high61 Ų6160.6 Ų60.643%0.42734%0.335SS..EExtended strand (participates in β ladder)trans-90.3133.5178.3-59.60000111.2V146V146-S152 CarbonylContact O-C 3.59Å; V146-S152 WeakPolarHBondContact O-CA 3.21Å
153F95Very high92Very high43 Ų4363.5 Ų63.519%0.18935%0.35CS..EExtended strand (participates in β ladder)trans-124.2134.6176-58.7-91.7000109.7Q145 V146 I148 K151 C155 L164 L166Q145-F153 CarbonylContact C-O 3.49Å; Q145-F153 VanDerWaalsContact CA-O 3.25Å; Q145-F153 WeakPolarHBondContact CA-O 3.43Å; V146-F153 HydrophobicContact CG1-CB 3.82Å; V146-F153 PolarHBondContact N-O 2.93Å; V146-F153 PolarHBondContact O-N 3.41Å; I148-F153 HydrophobicContact CB-CE2 4.2Å; K151-F153 HydrophobicContact CB-CE2 3.69Å; K151-F153 HydrophobicContact CB-CZ 3.95Å; K151-F153 WeakPolarHBondContact O-CD2 3.48Å; K151-F153 WeakPolarHBondContact O-CE2 3.34Å; F153-C155 PolarHBondContact O-N 2.63Å; F153-L164 HydrophobicContact CB-CD1 4.06Å; F153-L164 HydrophobicContact CD1-CD1 4.08Å; F153-L164 HydrophobicContact CD1-CG 3.89Å; F153-L164 HydrophobicContact CD2-CD1 3.67Å; F153-L164 HydrophobicContact CD2-CG 4.18Å; F153-L164 HydrophobicContact CE1-CD1 4.47Å; F153-L164 HydrophobicContact CE1-CD2 4.21Å; F153-L164 HydrophobicContact CE1-CG 3.96Å; F153-L164 HydrophobicContact CE2-CD1 4.11Å; F153-L164 HydrophobicContact CE2-CD2 4.12Å; F153-L164 HydrophobicContact CE2-CG 4.25Å; F153-L164 HydrophobicContact CG-CD1 3.66Å; F153-L164 HydrophobicContact CG-CG 4.01Å; F153-L164 HydrophobicContact CZ-CD1 4.49Å; F153-L164 HydrophobicContact CZ-CD2 3.97Å; F153-L164 HydrophobicContact CZ-CG 4.14Å; F153-L166 HydrophobicContact CZ-CB 4.09Å
154P93.4Very high92.3Very high80 Ų8062.1 Ų62.152%0.51934%0.343SS..EExtended strand (participates in β ladder)trans-59.2129.9172.4-21.332.6000110.5
155C93.9Very high92.4Very high1 Ų168.6 Ų68.61%0.00737%0.371CS..  trans-125.985.7-179.3-168.20000110.1L144 V146 F153 C179L144-C155 WeakPolarHBondContact CB-O 3.43Å; L144-C155 HydrophobicContact CD2-CB 4.3Å; L144-C155 HydrophobicContact CG-CB 4.12Å; L144-C155 CarbonylContact O-C 3.59Å; L144-C155 WeakPolarHBondContact O-CA 3.27Å; L144-C155 PolarHBondContact O-N 3.34Å; V146-C155 HydrophobicContact CB-CB 4.36Å; V146-C155 HydrophobicContact CG1-CB 4.22Å; F153-C155 PolarHBondContact O-N 2.63Å; C155-C179 WeakPolarHBondContact CA-SG 3.47Å; C155-C179 HydrophobicContact CB-CB 4.08Å; C155-C179 WeakPolarHBondContact CB-SG 3.45Å; C155-C179 WeakPolarHBondContact SG-CA 3.38Å; C155-C179 WeakPolarHBondContact SG-CB 3.5Å; C155-C179 CovalentContact SG-SG 2.04Å; C155-C179 PolarHBondContact SG-SG 3.09Å
156R90.1Very high92.4Very high119 Ų11967.4 Ų67.445%0.44937%0.366SS..  trans-102.1132.2-178.7-59-170.3-175.8153.51.8110D143 R158 C179D143-R156 HydrophobicContact CB-CG 4.41Å; R156-R158 PolarHBondContact O-N 3.11Å; R156-C179 WeakPolarHBondContact O-CB 3.43Å
157S84.8Confident92.3Very high66 Ų6672.8 Ų72.846%0.46239%0.391SS..  trans-62.2121.1175.5-161.80000110.5C179 P180S157-C179 WeakPolarHBondContact CA-O 2.99Å; S157-C179 WeakPolarHBondContact CB-O 3.49Å; S157-C179 PolarHBondContact OG-O 2.9Å; S157-P180 WeakPolarHBondContact CB-O 3.48Å
158R81.6Confident92.1Very high159 Ų15971.9 Ų71.960%0.639%0.387SS*.  trans-141160.5-178.6-66.6177-169.2-130.95.8108.3R156 E160R156-R158 PolarHBondContact O-N 3.11Å; R158-E160 WeakPolarHBondContact CB-O 3.06Å; R158-E160 PolarHBondContact O-N 3.46Å
159T82.6Confident91.9Very high151 Ų15178.5 Ų78.593%0.92642%0.418SS*.SBendtrans-63.8-30.6171.638.10000112.6
160E88Confident91.8Very high149 Ų14981.7 Ų81.770%0.69644%0.435SS*.SBendtrans-102.4142.2177.5-64.8-179.3175.500110.4R158R158-E160 WeakPolarHBondContact CB-O 3.06Å; R158-E160 PolarHBondContact O-N 3.46Å
161P93.1Very high91.8Very high41 Ų4179.6 Ų79.627%0.26641%0.409SS..PPolyproline II helixtrans-67.1156.6174.431-35.1000111P163 D176 I177 Y178P161-P163 WeakPolarHBondContact O-CD 3.31Å; P161-D176 HydrophobicContact CB-CB 3.9Å; P161-D176 HydrophobicContact CG-CB 3.99Å; P161-I177 WeakPolarHBondContact CA-O 3.07Å; P161-I177 WeakPolarHBondContact CB-O 3.41Å; P161-Y178 HydrophobicContact CB-CD1 3.84Å; P161-Y178 HydrophobicContact CB-CE1 3.7Å; P161-Y178 HydrophobicContact CB-CE2 4.49Å; P161-Y178 HydrophobicContact CB-CG 4.31Å; P161-Y178 HydrophobicContact CG-CE1 3.92Å
162T92.8Very high91.9Very high40 Ų4078.7 Ų78.725%0.24541%0.406CS..EExtended strand (participates in β ladder)trans-94.2120.9177.6-600000109.6L164 I177T162-L164 PolarHBondContact O-N 3.13Å; T162-I177 PolarHBondContact N-O 2.8Å; T162-I177 WeakPolarHBondContact O-CG2 3.44Å; T162-I177 PolarHBondContact O-N 3.43Å
163P95.2Very high91.9Very high96 Ų9675.8 Ų75.862%0.62339%0.386SS*.EExtended strand (participates in β ladder)trans-65.6129.4173.7-21.533.7000110.6P161P161-P163 WeakPolarHBondContact O-CD 3.31Å
164L95.7Very high92Very high4 Ų475 Ų752%0.02139%0.385CS..EExtended strand (participates in β ladder)trans-119.2130.7178-167.8155000108.8V146 I148 F153 T162 L166 S174 T175V146-L164 HydrophobicContact CG1-CD1 4.31Å; I148-L164 HydrophobicContact CD1-CD1 3.46Å; I148-L164 VanDerWaalsContact CD1-CD1 3.46Å; I148-L164 HydrophobicContact CD1-CD2 4.09Å; I148-L164 HydrophobicContact CD1-CG 4.45Å; I148-L164 HydrophobicContact CG1-CD1 4.32Å; F153-L164 HydrophobicContact CB-CD1 4.06Å; F153-L164 HydrophobicContact CD1-CD1 4.08Å; F153-L164 HydrophobicContact CD1-CG 3.89Å; F153-L164 HydrophobicContact CD2-CD1 3.67Å; F153-L164 HydrophobicContact CD2-CG 4.18Å; F153-L164 HydrophobicContact CE1-CD1 4.47Å; F153-L164 HydrophobicContact CE1-CD2 4.21Å; F153-L164 HydrophobicContact CE1-CG 3.96Å; F153-L164 HydrophobicContact CE2-CD1 4.11Å; F153-L164 HydrophobicContact CE2-CD2 4.12Å; F153-L164 HydrophobicContact CE2-CG 4.25Å; F153-L164 HydrophobicContact CG-CD1 3.66Å; F153-L164 HydrophobicContact CG-CG 4.01Å; F153-L164 HydrophobicContact CZ-CD1 4.49Å; F153-L164 HydrophobicContact CZ-CD2 3.97Å; F153-L164 HydrophobicContact CZ-CG 4.14Å; T162-L164 PolarHBondContact O-N 3.13Å; L164-L166 HydrophobicContact CD2-CD2 3.52Å; L164-S174 WeakPolarHBondContact O-CA 3.21Å; L164-T175 HydrophobicContact CB-CG2 4.37Å; L164-T175 PolarHBondContact N-O 3.3Å; L164-T175 PolarHBondContact O-N 3.19Å
165K96.4Very high92.2Very high136 Ų13671.5 Ų71.559%0.59136%0.363SS*.EExtended strand (participates in β ladder)trans-133.5137.5172.4-60.6-167.6177.7-172.10110.5F173K165-F173 CarbonylContact C-O 3.59Å; K165-F173 VanDerWaalsContact CA-O 3.31Å; K165-F173 WeakPolarHBondContact CA-O 3.45Å
166L95.4Very high92.2Very high10 Ų1075 Ų755%0.05238%0.381CS..EExtended strand (participates in β ladder)trans-149.4151.1172.474.7162.9000111.5L101 I148 N149 K151 F153 L164 V168 F173L101-L166 HydrophobicContact CD1-CD1 3.85Å; L101-L166 HydrophobicContact CD1-CD2 4.06Å; L101-L166 HydrophobicContact CD1-CG 4.23Å; I148-L166 HydrophobicContact CB-CD1 4.45Å; I148-L166 HydrophobicContact CG2-CD1 4.01Å; I148-L166 HydrophobicContact CG2-CD2 4.36Å; N149-L166 HydrophobicContact CB-CD1 4Å; K151-L166 HydrophobicContact CD-CB 4.37Å; F153-L166 HydrophobicContact CZ-CB 4.09Å; L164-L166 HydrophobicContact CD2-CD2 3.52Å; L166-V168 HydrophobicContact CD1-CG2 3.87Å; L166-V168 HydrophobicContact CG-CG2 4.19Å; L166-F173 HydrophobicContact CD2-CB 3.57Å; L166-F173 HydrophobicContact CG-CB 4.18Å; L166-F173 PolarHBondContact N-O 3.31Å; L166-F173 PolarHBondContact O-N 2.92Å
167E94.4Very high92.5Very high114 Ų11469.5 Ų69.553%0.53336%0.361SS..EExtended strand (participates in β ladder)trans-103.2134.1169.8-164.2-176.811900110.4K151 N170 V171K151-E167 PolarHBondContact NZ-O 2.8Å; E167-N170 WeakPolarHBondContact OE1-CA 3.42Å; E167-V171 WeakPolarHBondContact CA-O 3.49Å
168V92.3Very high92.9Very high11 Ų1172 Ų727%0.06736%0.361CS..EExtended strand (participates in β ladder)trans-133.3120173.8-172.30000107.9L95 L101 N149 L166 N170 V171 F173L95-V168 HydrophobicContact CD1-CG1 4.5Å; L95-V168 HydrophobicContact CD2-CB 4.32Å; L95-V168 HydrophobicContact CD2-CG1 3.92Å; L101-V168 HydrophobicContact CD1-CG2 3.98Å; L101-V168 HydrophobicContact CD2-CG2 4.47Å; N149-V168 HydrophobicContact CB-CG2 4.18Å; N149-V168 VanDerWaalsContact ND2-CG2 3.27Å; N149-V168 WeakPolarHBondContact ND2-CG2 3.21Å; L166-V168 HydrophobicContact CD1-CG2 3.87Å; L166-V168 HydrophobicContact CG-CG2 4.19Å; V168-N170 VanDerWaalsContact C-N 3.34Å; V168-N170 PolarHBondContact O-N 2.98Å; V168-V171 PolarHBondContact N-O 3.12Å; V168-V171 WeakPolarHBondContact O-CB 3.24Å; V168-V171 PolarHBondContact O-N 3.07Å; V168-F173 HydrophobicContact CB-CD2 4.27Å; V168-F173 HydrophobicContact CB-CE2 4.05Å; V168-F173 HydrophobicContact CG2-CD2 4.16Å; V168-F173 HydrophobicContact CG2-CE2 4.35Å
169Q89.6Confident93.5Very high140 Ų14065.1 Ų65.165%0.65434%0.337SS*.THydrogen-bonded Turntrans53.344.1178-60176.7-22.100114L95 V171L95-Q169 HydrophobicContact CD1-CB 4.3Å; Q169-V171 PolarHBondContact O-N 2.86Å
170N91Very high93.9Very high135 Ų13559 Ų5972%0.72230%0.299SS*.THydrogen-bonded Turntrans6221.1-175.2-50.8-62.8000114.7E167 V168E167-N170 WeakPolarHBondContact OE1-CA 3.42Å; V168-N170 VanDerWaalsContact C-N 3.34Å; V168-N170 PolarHBondContact O-N 2.98Å
171V93.2Very high94Very high20 Ų2058 Ų5812%0.12130%0.295CS..EExtended strand (participates in β ladder)trans-117.1125.2174.2-175.30000108.5L95 R118 N120 E167 V168 Q169 F173L95-V171 HydrophobicContact CD1-CB 4.09Å; L95-V171 HydrophobicContact CD1-CG2 4.04Å; R118-V171 HydrophobicContact CG-CG1 3.31Å; N120-V171 HydrophobicContact CB-CG2 4.41Å; E167-V171 WeakPolarHBondContact CA-O 3.49Å; V168-V171 PolarHBondContact N-O 3.12Å; V168-V171 WeakPolarHBondContact O-CB 3.24Å; V168-V171 PolarHBondContact O-N 3.07Å; Q169-V171 PolarHBondContact O-N 2.86Å; V171-F173 HydrophobicContact CB-CE2 3.96Å; V171-F173 HydrophobicContact CG1-CD2 4.35Å; V171-F173 HydrophobicContact CG1-CE2 3.74Å; V171-F173 HydrophobicContact CG1-CZ 4.14Å; V171-F173 WeakPolarHBondContact O-CD2 3.26Å
172E95.5Very high94Very high77 Ų7756.4 Ų56.436%0.3629%0.285SS..EExtended strand (participates in β ladder)trans-80.5133.3174.9-173.2-179.187.200109.8R118 Q119R118-E172 CarbonylContact C-O 3.59Å; R118-E172 WeakPolarHBondContact CA-O 3.35Å; Q119-E172 PolarHBondContact N-O 3.2Å; Q119-E172 PolarHBondContact O-N 3.45Å
173F96.4Very high93.9Very high0 Ų059.4 Ų59.40%030%0.296CS..EExtended strand (participates in β ladder)trans-116.4134.2170.4-71-97.3000108.6L95 L101 F116 V117 R118 K165 L166 V168 V171L95-F173 HydrophobicContact CD1-CE2 3.91Å; L95-F173 HydrophobicContact CD1-CZ 3.95Å; L95-F173 HydrophobicContact CD2-CE2 3.9Å; L95-F173 HydrophobicContact CD2-CZ 3.63Å; L95-F173 HydrophobicContact CG-CZ 4.23Å; L101-F173 HydrophobicContact CD1-CB 4.21Å; L101-F173 HydrophobicContact CD1-CD1 4.01Å; L101-F173 HydrophobicContact CD1-CD2 4.09Å; L101-F173 HydrophobicContact CD1-CE1 4.43Å; L101-F173 HydrophobicContact CD1-CG 3.84Å; L101-F173 HydrophobicContact CD2-CE1 4.4Å; L101-F173 HydrophobicContact CD2-CZ 4.29Å; L101-F173 HydrophobicContact CG-CD1 4.27Å; L101-F173 HydrophobicContact CG-CE1 4.3Å; F116-F173 HydrophobicContact CD1-CD1 4.38Å; V117-F173 CarbonylContact O-C 3.6Å; V117-F173 WeakPolarHBondContact O-CA 3.1Å; R118-F173 HydrophobicContact CB-CD1 4.35Å; R118-F173 HydrophobicContact CB-CE1 4.07Å; R118-F173 HydrophobicContact CG-CD1 4.49Å; R118-F173 HydrophobicContact CG-CE1 3.91Å; R118-F173 HydrophobicContact CG-CE2 4.47Å; R118-F173 HydrophobicContact CG-CZ 3.88Å; K165-F173 CarbonylContact C-O 3.59Å; K165-F173 VanDerWaalsContact CA-O 3.31Å; K165-F173 WeakPolarHBondContact CA-O 3.45Å; L166-F173 HydrophobicContact CD2-CB 3.57Å; L166-F173 HydrophobicContact CG-CB 4.18Å; L166-F173 PolarHBondContact N-O 3.31Å; L166-F173 PolarHBondContact O-N 2.92Å; V168-F173 HydrophobicContact CB-CD2 4.27Å; V168-F173 HydrophobicContact CB-CE2 4.05Å; V168-F173 HydrophobicContact CG2-CD2 4.16Å; V168-F173 HydrophobicContact CG2-CE2 4.35Å; V171-F173 HydrophobicContact CB-CE2 3.96Å; V171-F173 HydrophobicContact CG1-CD2 4.35Å; V171-F173 HydrophobicContact CG1-CE2 3.74Å; V171-F173 HydrophobicContact CG1-CZ 4.14Å; V171-F173 WeakPolarHBondContact O-CD2 3.26Å
174S96.9Very high93.6Very high25 Ų2557.7 Ų57.718%0.17529%0.286CS..EExtended strand (participates in β ladder)trans-141.1146.3174.957.40000112.7V117 L164V117-S174 PolarHBondContact N-O 3.1Å; V117-S174 PolarHBondContact O-N 3.33Å; L164-S174 WeakPolarHBondContact O-CA 3.21Å
175T96.4Very high93.3Very high8 Ų858 Ų585%0.04929%0.288CS..EExtended strand (participates in β ladder)trans-160.6169173.8-1670000110H113 G114 F116 L164H113-T175 HydrophobicContact CB-CG2 4.26Å; G114-T175 PolarHBondContact O-OG1 2.88Å; F116-T175 HydrophobicContact CD2-CG2 4.23Å; F116-T175 HydrophobicContact CE1-CG2 4.11Å; F116-T175 HydrophobicContact CE2-CG2 3.82Å; F116-T175 HydrophobicContact CZ-CG2 3.76Å; L164-T175 HydrophobicContact CB-CG2 4.37Å; L164-T175 PolarHBondContact N-O 3.3Å; L164-T175 PolarHBondContact O-N 3.19Å
176D95.8Very high93.1Very high73 Ų7351.9 Ų51.939%0.3926%0.262SS..EExtended strand (participates in β ladder)trans-108.5107.8172.2-67.1-39.1000108.6H113 G114 P161H113-D176 CarbonylContact C-O 3.58Å; H113-D176 VanDerWaalsContact CA-O 3.22Å; H113-D176 WeakPolarHBondContact CA-O 3.36Å; G114-D176 PolarHBondContact N-O 3.19Å; P161-D176 HydrophobicContact CB-CB 3.9Å; P161-D176 HydrophobicContact CG-CB 3.99Å
177I95.6Very high92.6Very high4 Ų457.1 Ų57.12%0.02129%0.29CS..EExtended strand (participates in β ladder)trans-87.2132.8-175.7-169.4155.6000111.7F111 V146 P161 T162F111-I177 HydrophobicContact CB-CD1 3.76Å; F111-I177 HydrophobicContact CB-CG1 4.23Å; F111-I177 HydrophobicContact CD1-CD1 3.98Å; F111-I177 HydrophobicContact CD1-CG1 4.48Å; F111-I177 HydrophobicContact CG-CD1 3.96Å; V146-I177 HydrophobicContact CB-CD1 4.31Å; V146-I177 HydrophobicContact CG1-CD1 4.03Å; V146-I177 HydrophobicContact CG2-CD1 4.05Å; P161-I177 WeakPolarHBondContact CA-O 3.07Å; P161-I177 WeakPolarHBondContact CB-O 3.41Å; T162-I177 PolarHBondContact N-O 2.8Å; T162-I177 WeakPolarHBondContact O-CG2 3.44Å; T162-I177 PolarHBondContact O-N 3.43Å
178Y94.1Very high92.1Very high120 Ų12060.1 Ų60.147%0.47130%0.304SS..EExtended strand (participates in β ladder)trans-93.4103.6173.4-62.5-84.9000108.9D112 P161 P180D112-Y178 HydrophobicContact CB-CD2 4.31Å; D112-Y178 PolarHBondContact O-N 2.86Å; P161-Y178 HydrophobicContact CB-CD1 3.84Å; P161-Y178 HydrophobicContact CB-CE1 3.7Å; P161-Y178 HydrophobicContact CB-CE2 4.49Å; P161-Y178 HydrophobicContact CB-CG 4.31Å; P161-Y178 HydrophobicContact CG-CE1 3.92Å; Y178-P180 WeakPolarHBondContact O-CD 3.09Å
179C93.3Very high91.9Very high13 Ų1363.8 Ų63.89%0.08832%0.323CS..PPolyproline II helixtrans-80.1122.3-177.1-71.30000111.4C155 R156 S157C155-C179 WeakPolarHBondContact CA-SG 3.47Å; C155-C179 HydrophobicContact CB-CB 4.08Å; C155-C179 WeakPolarHBondContact CB-SG 3.45Å; C155-C179 WeakPolarHBondContact SG-CA 3.38Å; C155-C179 WeakPolarHBondContact SG-CB 3.5Å; C155-C179 CovalentContact SG-SG 2.04Å; C155-C179 PolarHBondContact SG-SG 3.09Å; R156-C179 WeakPolarHBondContact O-CB 3.43Å; S157-C179 WeakPolarHBondContact CA-O 2.99Å; S157-C179 WeakPolarHBondContact CB-O 3.49Å; S157-C179 PolarHBondContact OG-O 2.9Å
180P91.4Very high91.8Very high22 Ų2257.7 Ų57.714%0.14330%0.296CS..PPolyproline II helixtrans-70.8170.3174.232.8-36000110.2L144 S157 Y178 C182 I185L144-P180 HydrophobicContact CD2-CG 4.12Å; S157-P180 WeakPolarHBondContact CB-O 3.48Å; Y178-P180 WeakPolarHBondContact O-CD 3.09Å; P180-C182 PolarHBondContact O-N 3.12Å; P180-I185 HydrophobicContact CB-CD1 4.5Å; P180-I185 HydrophobicContact CG-CD1 3.34Å; P180-I185 HydrophobicContact CG-CG1 4.18Å
181Q90.3Very high91.5Very high128 Ų12853.5 Ų53.560%0.59828%0.276SS*.PPolyproline II helixtrans-60.3136.3171.9-67.2-175.7-7.300109.5Q183 S184Q181-Q183 PolarHBondContact O-N 3.04Å; Q181-Q183 VanDerWaalsContact O-N 3.17Å; Q181-S184 PolarHBondContact O-N 3.15Å; Q181-S184 PolarHBondContact O-OG 2.76Å
182C92.1Very high90.6Very high8 Ų867.8 Ų67.85%0.05433%0.328CS..Hα-helixtrans-54.2-41.9-179.3173.30000111.5D143 L144 P180 S184 I185 C186 C190D143-C182 WeakPolarHBondContact OD1-CB 3.36Å; D143-C182 PolarHBondContact OD1-SG 2.71Å; L144-C182 HydrophobicContact CB-CB 4.18Å; P180-C182 PolarHBondContact O-N 3.12Å; C182-S184 PolarHBondContact O-N 3.28Å; C182-I185 PolarHBondContact O-N 3.11Å; C182-C186 WeakPolarHBondContact O-CB 3.29Å; C182-C186 PolarHBondContact O-N 3.29Å; C182-C186 VanDerWaalsContact SG-SG 3.69Å; C182-C190 HydrophobicContact CB-CB 3.88Å; C182-C190 WeakPolarHBondContact CB-SG 3.5Å; C182-C190 VanDerWaalsContact SG-CA 3.53Å; C182-C190 WeakPolarHBondContact SG-CB 3.33Å; C182-C190 CovalentContact SG-SG 2.03Å; C182-C190 PolarHBondContact SG-SG 2.92Å
183Q90.2Very high90.3Very high104 Ų10467.3 Ų67.349%0.48633%0.326SS..Hα-helixtrans-60.8-28.6-178.4-66.679.20.900112.8Q181 I185 N187 C190Q181-Q183 PolarHBondContact O-N 3.04Å; Q181-Q183 VanDerWaalsContact O-N 3.17Å; Q183-I185 PolarHBondContact O-N 3.16Å; Q183-N187 WeakPolarHBondContact O-CA 3.44Å; Q183-N187 PolarHBondContact O-N 2.91Å; Q183-N187 VanDerWaalsContact O-N 3.11Å; Q183-C190 PolarHBondContact N-SG 3.47Å; Q183-C190 VanDerWaalsContact N-SG 3.36Å
184S89Confident90Very high60 Ų6070.8 Ų70.842%0.4234%0.343SS..Hα-helixtrans-72.2-17.7179.476.10000113.3Q181 C182Q181-S184 PolarHBondContact O-N 3.15Å; Q181-S184 PolarHBondContact O-OG 2.76Å; C182-S184 PolarHBondContact O-N 3.28Å
185I91Very high89.6Confident11 Ų1173.4 Ų73.46%0.05635%0.353CS..Hα-helixtrans-111.4-43.3177-69.5172.2000111.2T109 F111 F136 L144 P180 C182 Q183T109-I185 HydrophobicContact CG2-CD1 3.71Å; T109-I185 HydrophobicContact CG2-CG1 4.26Å; T109-I185 HydrophobicContact CG2-CG2 4.28Å; F111-I185 HydrophobicContact CE1-CD1 4.08Å; F111-I185 HydrophobicContact CZ-CD1 4.21Å; F136-I185 HydrophobicContact CD1-CG2 4.21Å; F136-I185 HydrophobicContact CD2-CG2 3.34Å; F136-I185 HydrophobicContact CE1-CG2 4.15Å; F136-I185 HydrophobicContact CE2-CG2 3.27Å; F136-I185 HydrophobicContact CG-CG2 3.84Å; F136-I185 HydrophobicContact CZ-CG2 3.7Å; L144-I185 HydrophobicContact CD1-CB 4.38Å; L144-I185 HydrophobicContact CD1-CD1 4.2Å; L144-I185 HydrophobicContact CD1-CG2 4.01Å; L144-I185 HydrophobicContact CD2-CD1 3.76Å; P180-I185 HydrophobicContact CB-CD1 4.5Å; P180-I185 HydrophobicContact CG-CD1 3.34Å; P180-I185 HydrophobicContact CG-CG1 4.18Å; C182-I185 PolarHBondContact O-N 3.11Å; Q183-I185 PolarHBondContact O-N 3.16Å
186C90.9Very high89.2Confident6 Ų677.2 Ų77.24%0.04137%0.371CS..Hα-helixtrans-99.7-4.9-167.1-62.50000113.9C138 C182 E188 N189C138-C186 HydrophobicContact CB-CB 3.56Å; C138-C186 WeakPolarHBondContact CB-SG 3.44Å; C138-C186 WeakPolarHBondContact SG-CA 3.4Å; C138-C186 WeakPolarHBondContact SG-CB 3.36Å; C138-C186 CovalentContact SG-SG 2.01Å; C138-C186 PolarHBondContact SG-SG 3.41Å; C182-C186 WeakPolarHBondContact O-CB 3.29Å; C182-C186 PolarHBondContact O-N 3.29Å; C182-C186 VanDerWaalsContact SG-SG 3.69Å; C186-E188 PolarHBondContact O-N 3.27Å; C186-N189 HydrophobicContact CB-CB 4.28Å; C186-N189 WeakPolarHBondContact O-CB 3.49Å; C186-N189 PolarHBondContact O-N 3.14Å
187N85.8Confident88.8Confident121 Ų12177.5 Ų77.565%0.64737%0.369SS*.THydrogen-bonded Turntrans50.6-112.5-172.6-58-29.5000110.5Q183Q183-N187 WeakPolarHBondContact O-CA 3.44Å; Q183-N187 PolarHBondContact O-N 2.91Å; Q183-N187 VanDerWaalsContact O-N 3.11Å
188E83.9Confident88.4Confident176 Ų17682.4 Ų82.482%0.82239%0.393SS*.THydrogen-bonded Turntrans-87-3.5-177.7-58.5-174.6174.700114.5C186 C190C186-E188 PolarHBondContact O-N 3.27Å; E188-C190 PolarHBondContact O-N 2.92Å
189N87Confident88Confident89 Ų8979.7 Ų79.748%0.47639%0.387SS..  trans-85.941.8-178.4-70.8-39.1000113.2C138 C186C138-N189 HydrophobicContact CB-CB 3.79Å; C186-N189 HydrophobicContact CB-CB 4.28Å; C186-N189 WeakPolarHBondContact O-CB 3.49Å; C186-N189 PolarHBondContact O-N 3.14Å
190C87.5Confident87.6Confident12 Ų1284.8 Ų84.88%0.08141%0.41CS..SBendtrans-114.4152.4177.9-58.20000110.5C182 Q183 E188C182-C190 HydrophobicContact CB-CB 3.88Å; C182-C190 WeakPolarHBondContact CB-SG 3.5Å; C182-C190 VanDerWaalsContact SG-CA 3.53Å; C182-C190 WeakPolarHBondContact SG-CB 3.33Å; C182-C190 CovalentContact SG-SG 2.03Å; C182-C190 PolarHBondContact SG-SG 2.92Å; Q183-C190 PolarHBondContact N-SG 3.47Å; Q183-C190 VanDerWaalsContact N-SG 3.36Å; E188-C190 PolarHBondContact O-N 2.92Å
191P84.6Confident87.2Confident46 Ų4690.1 Ų90.130%0.29943%0.432SS..  trans-54.1142.9164.9-20.130.2000110K140 D143K140-P191 WeakPolarHBondContact O-CA 3.29Å; K140-P191 WeakPolarHBondContact O-CB 3.31Å; K140-P191 WeakPolarHBondContact O-CG 3.44Å; D143-P191 HydrophobicContact CB-CG 3.91Å
192R74.6Confident87Confident320 Ų32086.6 Ų86.6100%1.20842%0.417SS*.  trans-75.80173.3-77.4-174.4178.1157.1-2.1111.2

Retrieved 192 of 192 residues in 173.6 ms (Link to these results)