A0A3Q0KJ06_SCHMA Loading...

Leishmanolysin-like peptidase

AlphaFold DB , UniProt , Accession A0A3Q0KJ06, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 584 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
1M32.6Very low24.3Very low236 Ų236154.5 Ų154.5100%1.16379%0.794SS**  083.60-88.2166.167.900107.2M3M1-M3 PolarHBondContact O-N 3.18Å
2E21.8Very low24.5Very low192 Ų192152.3 Ų152.390%0.89778%0.784SS**  trans-68.1114.2172-76.2179.7148.200107.8I4E2-I4 PolarHBondContact O-N 3.27Å
3M21.7Very low25Very low181 Ų181150.6 Ų150.689%0.89278%0.776SS**  trans-66.698.5172-66.1-176.8-6500107.8M1M1-M3 PolarHBondContact O-N 3.18Å
4I23.4Very low25Very low156 Ų156150.6 Ų150.680%0.878%0.777SS**  trans-63.1121.7167.7-61172.8000106.7E2 C6E2-I4 PolarHBondContact O-N 3.27Å; I4-C6 PolarHBondContact O-N 2.85Å
5P21.6Very low25.2Very low108 Ų108145.3 Ų145.370%0.70176%0.757SS**  trans-67.8130.2-178.627.9-31000108.7S7P5-S7 VanDerWaalsContact C-N 3.28Å; P5-S7 PolarHBondContact O-N 3.36Å
6C20.7Very low25.4Very low111 Ų111149.8 Ų149.875%0.7577%0.769SS**  trans-57.494.1166.3-113.30000108.1I4 R8I4-C6 PolarHBondContact O-N 2.85Å; C6-R8 PolarHBondContact O-N 3.06Å
7S22.5Very low25.7Very low77 Ų77145.5 Ų145.554%0.53875%0.747SS.*  trans-65.7120.7173.568.20000107.9P5 N9P5-S7 VanDerWaalsContact C-N 3.28Å; P5-S7 PolarHBondContact O-N 3.36Å; S7-N9 PolarHBondContact O-N 3.47Å; S7-N9 VanDerWaalsContact OG-CG 3.31Å; S7-N9 PolarHBondContact OG-ND2 3.44Å; S7-N9 VanDerWaalsContact OG-ND2 3.09Å
8R23.8Very low26.3Very low248 Ų248140.5 Ų140.594%0.93673%0.727SS**  trans-61.868149.3-70.9170.189.8-179.67.5107.8C6 L10C6-R8 PolarHBondContact O-N 3.06Å; R8-L10 VanDerWaalsContact C-N 3.29Å; R8-L10 PolarHBondContact O-N 2.79Å; R8-L10 VanDerWaalsContact O-N 3.16Å
9N25.6Very low26.8Very low108 Ų108142.7 Ų142.758%0.57874%0.739SS**  trans-86.387.4168.2-83.9-17000106.9S7 L11S7-N9 PolarHBondContact O-N 3.47Å; S7-N9 VanDerWaalsContact OG-CG 3.31Å; S7-N9 PolarHBondContact OG-ND2 3.44Å; S7-N9 VanDerWaalsContact OG-ND2 3.09Å; N9-L11 HydrophobicContact CB-CB 4.49Å; N9-L11 HydrophobicContact CB-CD1 3.93Å; N9-L11 HydrophobicContact CB-CG 4.28Å; N9-L11 PolarHBondContact O-N 3.42Å
10L26.7Very low28Very low157 Ų157138.1 Ų138.182%0.82272%0.715SS**  trans-52.575.9133.3-166.781.6000106.6R8 L12R8-L10 VanDerWaalsContact C-N 3.29Å; R8-L10 PolarHBondContact O-N 2.79Å; R8-L10 VanDerWaalsContact O-N 3.16Å; L10-L12 PolarHBondContact O-N 3.1Å
11L27.3Very low29.4Very low125 Ų125132.8 Ų132.865%0.65469%0.694SS**  trans-69.885.6168.1-114.6140000104.4N9 L13N9-L11 HydrophobicContact CB-CB 4.49Å; N9-L11 HydrophobicContact CB-CD1 3.93Å; N9-L11 HydrophobicContact CB-CG 4.28Å; N9-L11 PolarHBondContact O-N 3.42Å; L11-L13 PolarHBondContact O-N 3.07Å
12L26.8Very low30.5Very low129 Ų129123.5 Ų123.568%0.67565%0.648SS**  trans-4292.5139.1-86.5144.6000105.7L10 L14L10-L12 PolarHBondContact O-N 3.1Å; L12-L14 PolarHBondContact O-N 2.93Å
13L30.3Very low32.2Very low130 Ų130117.4 Ų117.468%0.68162%0.624SS**  trans-57.289.8152.7-100.296.6000104.8L11 C15L11-L13 PolarHBondContact O-N 3.07Å; L13-C15 HydrophobicContact CD2-CB 4.28Å; L13-C15 PolarHBondContact O-N 3.39Å
14L25.6Very low34.1Very low151 Ų151113.9 Ų113.979%0.79160%0.601SS**  trans-70.157.1153-78163.7000107.6L12L12-L14 PolarHBondContact O-N 2.93Å
15C27.9Very low36.1Very low70 Ų70108.2 Ų108.247%0.47357%0.574SS.*  trans-89.7119.1150.2-92.50000104.6L13 I17L13-C15 HydrophobicContact CD2-CB 4.28Å; L13-C15 PolarHBondContact O-N 3.39Å; C15-I17 HydrophobicContact CB-CB 4.37Å; C15-I17 HydrophobicContact CB-CD1 3.84Å; C15-I17 HydrophobicContact CB-CG1 3.91Å; C15-I17 PolarHBondContact O-N 3.19Å
16F27.3Very low38.7Very low217 Ų217105.7 Ų105.795%0.95255%0.553SS**  trans-6168.1162.5-95.7-93.7000109.7
17I31Very low41.6Very low77 Ų77101.9 Ų101.940%0.39552%0.523SS..  trans-129.295.3176.8-60.9177.3000104.8C15 D418C15-I17 HydrophobicContact CB-CB 4.37Å; C15-I17 HydrophobicContact CB-CD1 3.84Å; C15-I17 HydrophobicContact CB-CG1 3.91Å; C15-I17 PolarHBondContact O-N 3.19Å; I17-D418 VanDerWaalsContact CD1-OD2 3.24Å; I17-D418 WeakPolarHBondContact CD1-OD2 3.25Å
18S36Very low44.5Very low56 Ų56101.4 Ų101.439%0.39251%0.514SS..  trans19.8114.1166.769.40000116.6L20 R525S18-L20 WeakPolarHBondContact O-CB 3.27Å; S18-L20 PolarHBondContact O-N 3.45Å; S18-R525 PolarHBondContact OG-NH1 2.95Å; S18-R525 PolarHBondContact OG-NH2 2.87Å
19L37.6Very low47.2Very low182 Ų18289.7 Ų89.795%0.95347%0.47SS*.SBendtrans-1.932.6147.3-91.3150.5000122.1
20L50.2Low50Low50 Ų5086.8 Ų86.826%0.26245%0.453SS..  trans-125.7101.4-169.2-84.1160.5000107.2S18 F22 F472S18-L20 WeakPolarHBondContact O-CB 3.27Å; S18-L20 PolarHBondContact O-N 3.45Å; L20-F22 HydrophobicContact CB-CE2 4.35Å; L20-F22 HydrophobicContact CB-CZ 4.42Å; L20-F22 VanDerWaalsContact O-CD2 3.3Å; L20-F22 WeakPolarHBondContact O-CD2 3.42Å; L20-F22 PolarHBondContact O-N 3.09Å; L20-F472 HydrophobicContact CB-CD1 3.43Å; L20-F472 VanDerWaalsContact CB-CD1 3.43Å; L20-F472 HydrophobicContact CB-CE1 3.52Å; L20-F472 HydrophobicContact CD1-CD1 3.96Å; L20-F472 HydrophobicContact CD1-CE1 3.5Å; L20-F472 HydrophobicContact CD1-CZ 4.31Å; L20-F472 HydrophobicContact CD2-CB 3.95Å; L20-F472 HydrophobicContact CD2-CD1 3.05Å; L20-F472 HydrophobicContact CD2-CE1 3.55Å; L20-F472 HydrophobicContact CD2-CG 3.72Å; L20-F472 HydrophobicContact CG-CD1 3.54Å; L20-F472 HydrophobicContact CG-CE1 3.61Å
21G56.6Low52.9Low27 Ų2780.4 Ų80.428%0.27842%0.419SS..  trans-70.4114.8-174.300000111.5F472 N473G21-F472 PolarHBondContact O-N 2.87Å; G21-F472 VanDerWaalsContact O-N 3.16Å; G21-N473 PolarHBondContact O-N 3.42Å
22F56.3Low55.6Low42 Ų4275 Ų7518%0.18439%0.39CS..  trans-113126.7175.7-70.2-51.8000108.2L20 Y24 I430 M468 F471 F472L20-F22 HydrophobicContact CB-CE2 4.35Å; L20-F22 HydrophobicContact CB-CZ 4.42Å; L20-F22 VanDerWaalsContact O-CD2 3.3Å; L20-F22 WeakPolarHBondContact O-CD2 3.42Å; L20-F22 PolarHBondContact O-N 3.09Å; F22-Y24 HydrophobicContact CB-CE2 4.29Å; F22-I430 HydrophobicContact CD1-CD1 4.3Å; F22-I430 HydrophobicContact CD2-CD1 3.96Å; F22-I430 HydrophobicContact CE1-CD1 4.26Å; F22-I430 HydrophobicContact CE2-CD1 3.87Å; F22-I430 HydrophobicContact CG-CD1 4.16Å; F22-I430 HydrophobicContact CZ-CD1 4.01Å; F22-M468 HydrophobicContact CB-CE 3.38Å; F22-M468 HydrophobicContact CD1-CE 3.78Å; F22-M468 HydrophobicContact CD1-SD 3.91Å; F22-M468 HydrophobicContact CG-CE 3.87Å; F22-F471 AromaticContact CD1-CD2 3.89Å; F22-F471 HydrophobicContact CD1-CD2 3.89Å; F22-F471 HydrophobicContact CD1-CE2 4.35Å; F22-F471 AromaticContact CE1-CD2 3.47Å; F22-F471 HydrophobicContact CE1-CD2 3.47Å; F22-F471 VanDerWaalsContact CE1-CD2 3.47Å; F22-F471 AromaticContact CE1-CE2 3.5Å; F22-F471 HydrophobicContact CE1-CE2 3.5Å; F22-F471 HydrophobicContact CZ-CE2 4.34Å; F22-F472 AromaticContact CE1-CD1 3.57Å; F22-F472 HydrophobicContact CE1-CD1 3.57Å; F22-F472 AromaticContact CE1-CE1 3.52Å; F22-F472 HydrophobicContact CE1-CE1 3.52Å; F22-F472 HydrophobicContact CE1-CG 4.21Å; F22-F472 HydrophobicContact CE1-CZ 4.11Å; F22-F472 HydrophobicContact CE2-CE1 4.21Å; F22-F472 AromaticContact CZ-CD1 3.68Å; F22-F472 HydrophobicContact CZ-CD1 3.68Å; F22-F472 AromaticContact CZ-CE1 3.2Å; F22-F472 HydrophobicContact CZ-CE1 3.2Å; F22-F472 AromaticContact CZ-CZ 3.87Å; F22-F472 HydrophobicContact CZ-CZ 3.87Å
23T57.7Low58.1Low64 Ų6471.4 Ų71.439%0.39338%0.375SS..BIsolated β-bridgetrans-109.3109.3174.565.40000111.4R469 S470T23-R469 PolarHBondContact O-N 3.49Å; T23-S470 WeakPolarHBondContact CG2-OG 3.49Å; T23-S470 WeakPolarHBondContact OG1-CB 3.44Å; T23-S470 PolarHBondContact OG1-N 3.11Å; T23-S470 PolarHBondContact OG1-OG 3.18Å
24Y61.4Low60.3Low106 Ų10672.5 Ų72.542%0.41638%0.382SS..  trans-83.3128.9169.6-56.1-83.1000109F22 I430 M468F22-Y24 HydrophobicContact CB-CE2 4.29Å; Y24-I430 HydrophobicContact CD1-CG2 4.42Å; Y24-I430 HydrophobicContact CE1-CG2 3.4Å; Y24-M468 HydrophobicContact CD1-CE 4.23Å; Y24-M468 HydrophobicContact CE1-CE 4.01Å
25T65.7Low62.6Low38 Ų3866.9 Ų66.923%0.23335%0.352CS..  trans-15564.9-179.826.90000110.2Y27 R469T25-Y27 HydrophobicContact CG2-CE2 4.06Å; T25-R469 VanDerWaalsContact CB-CZ 3.45Å; T25-R469 PolarHBondContact O-NH2 3.34Å; T25-R469 WeakPolarHBondContact OG1-CB 3.43Å; T25-R469 WeakPolarHBondContact OG1-CD 3.5Å; T25-R469 WeakPolarHBondContact OG1-CG 3.4Å; T25-R469 PolarHBondContact OG1-NE 3.06Å
26E76.7Confident64.6Low55 Ų5565.2 Ų65.226%0.25734%0.341SS..  trans-84.7141.7159.3-89.4-165.515200109.2K339 V350 T351E26-K339 IonicContact OE1-NZ 3.64Å; E26-K339 PolarHBondContact OE1-NZ 3.14Å; E26-V350 HydrophobicContact CB-CG1 3.4Å; E26-V350 HydrophobicContact CG-CG1 3.59Å; E26-T351 WeakPolarHBondContact CA-O 3.47Å
27Y81.2Confident67Low30 Ų3056.8 Ų56.812%0.11831%0.305CS..EExtended strand (participates in β ladder)trans-121.2135.5-178.4-72.4-106.1000109.5T25 C29 A186 L188 K214 M224 V350 T351T25-Y27 HydrophobicContact CG2-CE2 4.06Å; Y27-C29 PolarHBondContact O-N 2.85Å; Y27-A186 CarbonylContact C-O 3.59Å; Y27-A186 WeakPolarHBondContact CA-O 3.43Å; Y27-A186 WeakPolarHBondContact CB-O 3.32Å; Y27-A186 VanDerWaalsContact CD1-O 3.32Å; Y27-A186 WeakPolarHBondContact CD1-O 3Å; Y27-L188 HydrophobicContact CD1-CD1 4.05Å; Y27-L188 HydrophobicContact CD1-CD2 3.4Å; Y27-L188 VanDerWaalsContact CD1-CD2 3.4Å; Y27-L188 HydrophobicContact CD1-CG 3.37Å; Y27-L188 HydrophobicContact CD2-CD1 4.06Å; Y27-L188 HydrophobicContact CD2-CD2 4.4Å; Y27-L188 HydrophobicContact CD2-CG 4.28Å; Y27-L188 HydrophobicContact CE1-CD2 3.36Å; Y27-L188 HydrophobicContact CE1-CG 3.92Å; Y27-L188 HydrophobicContact CE2-CD2 4.48Å; Y27-L188 HydrophobicContact CG-CD1 3.67Å; Y27-L188 HydrophobicContact CG-CD2 3.9Å; Y27-L188 HydrophobicContact CG-CG 3.53Å; Y27-K214 HydrophobicContact CE1-CD 4.14Å; Y27-M224 HydrophobicContact CD2-CE 4.25Å; Y27-M224 HydrophobicContact CD2-SD 3.8Å; Y27-M224 HydrophobicContact CE2-CE 4.18Å; Y27-M224 HydrophobicContact CE2-SD 4.15Å; Y27-V350 VanDerWaalsContact O-CA 3.3Å; Y27-V350 WeakPolarHBondContact O-CA 3.19Å; Y27-V350 WeakPolarHBondContact O-CG1 3.47Å; Y27-T351 PolarHBondContact N-O 2.86Å; Y27-T351 PolarHBondContact O-N 3.32Å
28I82.1Confident69.7Low68 Ų6856.3 Ų56.335%0.34930%0.304SS..EExtended strand (participates in β ladder)trans-73.3129.8-179.9-62.3172.4000107.8Q30 A186I28-Q30 HydrophobicContact CG2-CG 4.4Å; I28-A186 HydrophobicContact CD1-CB 4.35Å; I28-A186 PolarHBondContact N-O 2.79Å
29C80.8Confident72.4Confident1 Ų155.4 Ų55.41%0.00729%0.293CS..  trans-84.1137.5174.7-52.70000109.7Y27 H231 T332 H336 G349 T351Y27-C29 PolarHBondContact O-N 2.85Å; C29-H231 WeakPolarHBondContact CB-NE2 3.4Å; C29-H231 VanDerWaalsContact SG-CE1 3.54Å; C29-T332 PolarHBondContact O-OG1 2.96Å; C29-T332 VanDerWaalsContact O-OG1 3.05Å; C29-H336 WeakPolarHBondContact CB-NE2 3.23Å; C29-G349 PolarHBondContact N-O 2.8Å; C29-G349 VanDerWaalsContact N-O 3.09Å; C29-T351 VanDerWaalsContact SG-CG2 3.59Å; C29-T351 PolarHBondContact SG-N 3.29Å; C29-T351 VanDerWaalsContact SG-N 3.41Å
30Q84.7Confident75Confident47 Ų4747 Ų4722%0.2225%0.25CC..EExtended strand (participates in β ladder)trans-133.7151.7-179.1-65.9-159.1-10.900110I28 G181 T187 Y190I28-Q30 HydrophobicContact CG2-CG 4.4Å; Q30-G181 VanDerWaalsContact OE1-CA 3.3Å; Q30-G181 PolarHBondContact OE1-O 2.83Å; Q30-T187 HydrophobicContact CB-CG2 4.12Å; Q30-T187 HydrophobicContact CG-CG2 4.18Å; Q30-Y190 VanDerWaalsContact O-CA 3.24Å; Q30-Y190 WeakPolarHBondContact O-CA 3.38Å; Q30-Y190 WeakPolarHBondContact O-CB 3.43Å
31I87.1Confident77Confident24 Ų2447.6 Ų47.612%0.12325%0.253CS..EExtended strand (participates in β ladder)trans-100.6164.6171.355.4163.8000111.5I35 A191 H235 V240 G331 T335I31-I35 HydrophobicContact CB-CD1 4.36Å; I31-I35 HydrophobicContact CD1-CD1 3.64Å; I31-I35 HydrophobicContact CD1-CG1 4.44Å; I31-I35 HydrophobicContact CG1-CD1 4.47Å; I31-A191 WeakPolarHBondContact CA-O 3.39Å; I31-H235 HydrophobicContact CG2-CB 4.25Å; I31-V240 HydrophobicContact CG2-CG1 4.04Å; I31-G331 PolarHBondContact N-O 2.89Å; I31-T335 HydrophobicContact CD1-CG2 4.43Å; I31-T335 HydrophobicContact CG2-CG2 3.51Å
32M85.5Confident78.7Confident10 Ų1048.3 Ų48.35%0.04925%0.25CS..PPolyproline II helixtrans-51129.1169.4-81.2-78.6177.900111.1I35 Y134 Y190 A191 S207 N209M32-I35 HydrophobicContact CB-CG1 4.42Å; M32-I35 WeakPolarHBondContact O-CG1 2.96Å; M32-Y134 HydrophobicContact CB-CE1 3.86Å; M32-Y134 HydrophobicContact CB-CE2 4.23Å; M32-Y134 VanDerWaalsContact CB-OH 3.32Å; M32-Y134 WeakPolarHBondContact CB-OH 3.14Å; M32-Y134 HydrophobicContact CG-CE1 4.33Å; M32-Y134 HydrophobicContact CG-CE2 3.86Å; M32-Y134 HydrophobicContact SD-CD2 4.32Å; M32-Y134 HydrophobicContact SD-CE2 4.19Å; M32-Y190 HydrophobicContact CE-CD2 3.96Å; M32-Y190 HydrophobicContact CE-CE2 3.7Å; M32-Y190 HydrophobicContact CG-CD2 4.06Å; M32-Y190 HydrophobicContact CG-CE2 4.42Å; M32-Y190 HydrophobicContact SD-CD2 3.75Å; M32-Y190 HydrophobicContact SD-CE2 3.5Å; M32-Y190 WeakPolarHBondContact SD-CE2 3.36Å; M32-A191 VanDerWaalsContact CG-C 3.49Å; M32-A191 PolarHBondContact N-O 3.22Å; M32-S207 VanDerWaalsContact CE-OG 3.25Å; M32-S207 WeakPolarHBondContact CE-OG 3.42Å; M32-N209 HydrophobicContact CE-CB 4.2Å
33P78.9Confident80.3Confident55 Ų5546.4 Ų46.436%0.35724%0.242SC..THydrogen-bonded Turntrans-66.4144.6174.828.1-33000110
34N75.9Confident81.8Confident152 Ų15249.7 Ų49.781%0.81325%0.253SS*.THydrogen-bonded Turntrans55.251.7176.4-54.4-43.5000113.9S36N34-S36 PolarHBondContact O-N 2.79Å
35I74.4Confident83.1Confident33 Ų3348.7 Ų48.717%0.16926%0.26CS..  trans-48.6112173.2-62.1-175.8000110.1I31 M32 P193 V240I31-I35 HydrophobicContact CB-CD1 4.36Å; I31-I35 HydrophobicContact CD1-CD1 3.64Å; I31-I35 HydrophobicContact CD1-CG1 4.44Å; I31-I35 HydrophobicContact CG1-CD1 4.47Å; M32-I35 HydrophobicContact CB-CG1 4.42Å; M32-I35 WeakPolarHBondContact O-CG1 2.96Å; I35-P193 HydrophobicContact CG2-CG 4.31Å; I35-P193 WeakPolarHBondContact CG2-O 3.17Å; I35-V240 HydrophobicContact CD1-CB 4.08Å; I35-V240 HydrophobicContact CD1-CG1 4Å; I35-V240 HydrophobicContact CD1-CG2 4.19Å
36S69.3Low83.9Confident35 Ų3547.9 Ų47.925%0.24525%0.253CS..  trans-86128.1173.466.90000109.6N34 N38 C194N34-S36 PolarHBondContact O-N 2.79Å; S36-N38 PolarHBondContact O-N 2.91Å; S36-C194 CarbonylContact O-C 3.51Å; S36-C194 VanDerWaalsContact O-O 3.06Å
37M77.7Confident83.8Confident40 Ų4049.3 Ų49.320%0.19726%0.263CS..  trans-96.472.8174-65.9-178.8-6800109.9F39 M196 L246 Y273M37-F39 WeakPolarHBondContact O-CE2 3.42Å; M37-M196 HydrophobicContact CG-CE 4.37Å; M37-L246 HydrophobicContact SD-CD1 4.4Å; M37-Y273 HydrophobicContact CB-CE2 4.25Å; M37-Y273 HydrophobicContact CE-CD2 3.14Å; M37-Y273 HydrophobicContact CE-CE2 3.33Å; M37-Y273 HydrophobicContact CE-CG 3.78Å; M37-Y273 HydrophobicContact SD-CD2 3.23Å; M37-Y273 WeakPolarHBondContact SD-CD2 3.24Å; M37-Y273 HydrophobicContact SD-CE2 3.51Å; M37-Y273 VanDerWaalsContact SD-CE2 3.51Å; M37-Y273 HydrophobicContact SD-CG 4.28Å
38N89Confident83.2Confident68 Ų6857.1 Ų57.136%0.36430%0.297SS..EExtended strand (participates in β ladder)trans-81.5163.7169.8-61.8-26.9000110.1S36 C194 E195 M196S36-N38 PolarHBondContact O-N 2.91Å; N38-C194 PolarHBondContact N-O 3.48Å; N38-E195 WeakPolarHBondContact CB-OE1 3.06Å; N38-E195 WeakPolarHBondContact CB-OE2 3.45Å; N38-E195 PolarHBondContact ND2-OE1 3.5Å; N38-M196 PolarHBondContact O-N 3.09Å
39F91.9Very high82.3Confident36 Ų3664.8 Ų64.816%0.15832%0.322CS..EExtended strand (participates in β ladder)trans-128.6127.7179.4-65-90.7000109.7M37 E195 M196 L246 R264 Y273M37-F39 WeakPolarHBondContact O-CE2 3.42Å; F39-E195 PolarHBondContact N-OE2 3.29Å; F39-M196 CarbonylContact C-O 3.29Å; F39-M196 WeakPolarHBondContact CA-O 3.46Å; F39-M196 HydrophobicContact CD1-CB 3.61Å; F39-M196 HydrophobicContact CD1-CG 4.48Å; F39-M196 HydrophobicContact CE1-CB 3.65Å; F39-M196 HydrophobicContact CE1-CG 4.17Å; F39-M196 HydrophobicContact CG-CB 4.45Å; F39-M196 HydrophobicContact CZ-CB 4.49Å; F39-L246 HydrophobicContact CZ-CD1 4.43Å; F39-L246 HydrophobicContact CZ-CD2 4.37Å; F39-R264 VanDerWaalsContact CD1-NH1 3.31Å; F39-R264 HydrophobicContact CE2-CG 4.44Å; F39-R264 VanDerWaalsContact CG-CZ 3.46Å; F39-R264 HydrophobicContact CZ-CG 4.49Å; F39-R264 VanDerWaalsContact CZ-NE 3.31Å; F39-Y273 HydrophobicContact CZ-CE2 4.47Å
40G92.4Very high81.3Confident5 Ų571.1 Ų71.15%0.05235%0.351CS..  trans-67-177.5175.100000113L102 M196 P198G40-L102 CarbonylContact C-O 3.58Å; G40-L102 VanDerWaalsContact CA-O 3.24Å; G40-L102 WeakPolarHBondContact CA-O 3.37Å; G40-M196 PolarHBondContact N-O 2.85Å; G40-P198 VanDerWaalsContact O-CB 3.22Å; G40-P198 WeakPolarHBondContact O-CB 3.3Å; G40-P198 WeakPolarHBondContact O-CD 3.4Å; G40-P198 VanDerWaalsContact O-CG 3.31Å; G40-P198 WeakPolarHBondContact O-CG 3.2Å
41I92.5Very high80.4Confident63 Ų6372.4 Ų72.432%0.32336%0.355SS..EExtended strand (participates in β ladder)trans-124.1147-177.6-55.2171.1000109G43 L102 D104I41-G43 PolarHBondContact O-N 3.38Å; I41-L102 HydrophobicContact CB-CB 4.49Å; I41-L102 PolarHBondContact N-O 3.3Å; I41-L102 PolarHBondContact O-N 3.18Å; I41-D104 HydrophobicContact CD1-CB 3.68Å; I41-D104 HydrophobicContact CG1-CB 4.12Å
42L92Very high79.4Confident43 Ų4374.2 Ų74.223%0.22538%0.379CS..EExtended strand (participates in β ladder)trans-79.4115.6170.8-60.3177.3000109.3P97 R99 L101 P198 T199L42-P97 HydrophobicContact CD2-CB 4.48Å; L42-P97 HydrophobicContact CD2-CG 4.47Å; L42-R99 HydrophobicContact CB-CB 4.26Å; L42-R99 HydrophobicContact CD2-CB 4.4Å; L42-R99 PolarHBondContact O-NH2 3.5Å; L42-L101 HydrophobicContact CD2-CD2 4.02Å; L42-P198 HydrophobicContact CD2-CG 3.95Å; L42-P198 HydrophobicContact CG-CG 3.91Å; L42-T199 HydrophobicContact CD1-CG2 4.43Å
43G90.2Very high79.3Confident2 Ų275.1 Ų75.12%0.02139%0.391CS..EExtended strand (participates in β ladder)trans-85.6-155.8174.700000112.7I41 R99 K100I41-G43 PolarHBondContact O-N 3.38Å; G43-R99 PolarHBondContact O-NE 3.37Å; G43-R99 PolarHBondContact O-NH2 3.27Å; G43-K100 PolarHBondContact N-O 3.14Å
44E88.1Confident79.9Confident133 Ų13375.3 Ų75.362%0.62139%0.389SS*.EExtended strand (participates in β ladder)trans-57.1149.2-176.2-69.5-61.8153.600113.9R99 K100E44-R99 WeakPolarHBondContact O-CA 3.43Å; E44-K100 PolarHBondContact O-N 2.95Å
45P88.4Confident80.8Confident85 Ų8574.5 Ų74.555%0.55238%0.375SS*.EExtended strand (participates in β ladder)trans-55.8145.2170.3-22.533.9000112.2N98P45-N98 WeakPolarHBondContact CA-O 3.15Å
46I83.6Confident81.9Confident20 Ų2073.1 Ų73.110%0.10337%0.368CS..PPolyproline II helixtrans-99.3128.9176.9-62.8170.7000108.4K48 Q50 N98 R99 K100 P167I46-K48 PolarHBondContact O-N 3.25Å; I46-Q50 HydrophobicContact CG2-CB 4.01Å; I46-N98 PolarHBondContact N-O 3.47Å; I46-R99 VanDerWaalsContact CD1-C 3.48Å; I46-K100 HydrophobicContact CD1-CB 4.42Å; I46-K100 HydrophobicContact CD1-CG 3.69Å; I46-K100 HydrophobicContact CG1-CB 4.44Å; I46-K100 HydrophobicContact CG1-CG 3.43Å; I46-K100 VanDerWaalsContact CG1-CG 3.43Å; I46-P167 HydrophobicContact CD1-CG 3.58Å
47D74.6Confident83.2Confident86 Ų8676.3 Ų76.346%0.4638%0.377SS..PPolyproline II helixtrans-61132.1167.9-174.4-22.3000108.8R49 Q50 Y51D47-R49 PolarHBondContact O-N 3.34Å; D47-R49 PolarHBondContact OD1-N 3.22Å; D47-Q50 HydrophobicContact CB-CG 4.25Å; D47-Q50 WeakPolarHBondContact O-CA 3.47Å; D47-Q50 WeakPolarHBondContact O-CB 3.48Å; D47-Q50 PolarHBondContact O-N 2.03Å; D47-Y51 PolarHBondContact O-N 2.8Å
48K67.6Low84.2Confident193 Ų19375.1 Ų75.184%0.83937%0.371SS*.G310 helixtrans-49.8-29175.8-71.9-174.9177.8-179.80112.8I46 Q50 Y51I46-K48 PolarHBondContact O-N 3.25Å; K48-Q50 VanDerWaalsContact C-N 3.34Å; K48-Y51 WeakPolarHBondContact O-CB 3.23Å; K48-Y51 PolarHBondContact O-N 3.27Å
49R62.8Low84.7Confident230 Ų23073.1 Ų73.187%0.86836%0.36SS*.G310 helixtrans-71.4-25176.5-60.9-177.8-169.1-173.64.6114D47D47-R49 PolarHBondContact O-N 3.34Å; D47-R49 PolarHBondContact OD1-N 3.22Å
50Q60.4Low85Confident133 Ų13373.5 Ų73.562%0.62137%0.365SS*.G310 helixtrans-90.5-6.8177.4-64.4-178.90.900112.7I46 D47 K48 G52I46-Q50 HydrophobicContact CG2-CB 4.01Å; D47-Q50 HydrophobicContact CB-CG 4.25Å; D47-Q50 WeakPolarHBondContact O-CA 3.47Å; D47-Q50 WeakPolarHBondContact O-CB 3.48Å; D47-Q50 PolarHBondContact O-N 2.03Å; K48-Q50 VanDerWaalsContact C-N 3.34Å; Q50-G52 PolarHBondContact O-N 2.79Å
51Y65.7Low85.2Confident75 Ų7575 Ų7529%0.29437%0.371SS..  trans-71.596.4-178.6-166.7-93.1000109.3D47 K48 G53 N54 P96 P167D47-Y51 PolarHBondContact O-N 2.8Å; K48-Y51 WeakPolarHBondContact O-CB 3.23Å; K48-Y51 PolarHBondContact O-N 3.27Å; Y51-G53 PolarHBondContact O-N 2.89Å; Y51-N54 WeakPolarHBondContact CE1-OD1 3.26Å; Y51-N54 PolarHBondContact OH-OD1 2.88Å; Y51-P96 HydrophobicContact CE2-CB 4.25Å; Y51-P96 WeakPolarHBondContact OH-CB 3.28Å; Y51-P96 WeakPolarHBondContact OH-CD 3.45Å; Y51-P96 WeakPolarHBondContact OH-CG 3.17Å; Y51-P167 HydrophobicContact CE2-CG 4.32Å
52G65.7Low85.5Confident61 Ų6173.6 Ų73.663%0.62936%0.362SS*.  trans-69.227.9-174.100000115.6Q50Q50-G52 PolarHBondContact O-N 2.79Å
53G84Confident85.7Confident30 Ų3074.1 Ų74.131%0.30936%0.362SS..  trans77.6-171.6-172.800000113.2Y51Y51-G53 PolarHBondContact O-N 2.89Å
54N91.7Very high86Confident59 Ų5979.2 Ų79.232%0.31639%0.385SS..SBendtrans-100.4-11.2-177-62.6-3000112.6Y51 L56 S92 V93 P96Y51-N54 WeakPolarHBondContact CE1-OD1 3.26Å; Y51-N54 PolarHBondContact OH-OD1 2.88Å; N54-L56 PolarHBondContact O-N 2.05Å; N54-S92 CarbonylContact O-C 3.53Å; N54-S92 WeakPolarHBondContact O-CA 3.12Å; N54-V93 PolarHBondContact O-N 3.06Å; N54-P96 HydrophobicContact CB-CG 4.06Å; N54-P96 WeakPolarHBondContact OD1-CG 3.19Å
55R95.3Very high86.4Confident135 Ų13574.4 Ų74.451%0.50937%0.366SS..BIsolated β-bridgetrans-63.3132.9-172.9-169.5171177.2177-10.9110.9K57 E88 R89 N168R55-K57 PolarHBondContact O-N 2.95Å; R55-E88 VanDerWaalsContact CG-O 3.26Å; R55-E88 WeakPolarHBondContact CG-O 2.99Å; R55-E88 PolarHBondContact NE-O 3.34Å; R55-R89 VanDerWaalsContact NH2-CA 3.32Å; R55-N168 WeakPolarHBondContact O-CB 3.43Å; R55-N168 PolarHBondContact O-ND2 3.49Å
56L97.4Very high86.8Confident3 Ų370.4 Ų70.42%0.01634%0.339CS..  trans-55.5135.9178.5172.662.6000109.8N54 F58 W87 E88 L91 N168 L237 W371N54-L56 PolarHBondContact O-N 2.05Å; L56-F58 HydrophobicContact CD2-CE2 3.84Å; L56-F58 HydrophobicContact CD2-CZ 3.88Å; L56-F58 HydrophobicContact CG-CE2 4.22Å; L56-F58 HydrophobicContact CG-CZ 4.48Å; L56-W87 HydrophobicContact CD2-CB 4.22Å; L56-E88 WeakPolarHBondContact O-CB 3.38Å; L56-E88 WeakPolarHBondContact O-CG 3.41Å; L56-L91 HydrophobicContact CB-CB 4.18Å; L56-L91 VanDerWaalsContact CB-O 3.3Å; L56-L91 WeakPolarHBondContact CB-O 3.41Å; L56-L91 HydrophobicContact CD2-CB 4.08Å; L56-L91 HydrophobicContact CD2-CD1 4.13Å; L56-L91 PolarHBondContact N-O 2.86Å; L56-N168 WeakPolarHBondContact CA-O 3.26Å; L56-L237 HydrophobicContact CD2-CD1 4.44Å; L56-L237 HydrophobicContact CD2-CD2 3.96Å; L56-W371 HydrophobicContact CB-CZ3 4.31Å; L56-W371 HydrophobicContact CD1-CH2 4.02Å; L56-W371 HydrophobicContact CD1-CZ3 3.92Å; L56-W371 HydrophobicContact CD2-CZ3 4.36Å; L56-W371 HydrophobicContact CG-CZ3 4.42Å
57K97.1Very high87.4Confident103 Ų10374.2 Ų74.245%0.44836%0.357SS..EExtended strand (participates in β ladder)trans-137130.8174.2-176.6-177169.5-149.20110.2R55 E88 N168 E169 Y170R55-K57 PolarHBondContact O-N 2.95Å; K57-E88 WeakPolarHBondContact CA-OE1 3.23Å; K57-N168 PolarHBondContact N-O 2.94Å; K57-E169 HydrophobicContact CB-CG 4.17Å; K57-E169 HydrophobicContact CD-CG 4.2Å; K57-E169 HydrophobicContact CG-CG 4.44Å; K57-E169 IonicContact NZ-OE1 3.31Å; K57-E169 PolarHBondContact NZ-OE1 3.45Å; K57-E169 CarbonylContact O-C 3.49Å; K57-E169 WeakPolarHBondContact O-CA 3.43Å; K57-Y170 PolarHBondContact O-N 2.95Å
58F98.4Very high88.5Confident15 Ų1578.9 Ų78.97%0.06637%0.368CS..EExtended strand (participates in β ladder)trans-87.7136.5177-71.2-82.6000111.9L56 V60 L84 W87 E88 Y170 L172 L233 L237L56-F58 HydrophobicContact CD2-CE2 3.84Å; L56-F58 HydrophobicContact CD2-CZ 3.88Å; L56-F58 HydrophobicContact CG-CE2 4.22Å; L56-F58 HydrophobicContact CG-CZ 4.48Å; F58-V60 HydrophobicContact CB-CG2 3.97Å; F58-L84 HydrophobicContact CB-CD2 4.1Å; F58-L84 HydrophobicContact CD1-CD2 3.88Å; F58-L84 HydrophobicContact CD2-CB 4.02Å; F58-L84 HydrophobicContact CD2-CD2 3.56Å; F58-L84 HydrophobicContact CD2-CG 4.35Å; F58-L84 HydrophobicContact CE1-CD2 4.15Å; F58-L84 HydrophobicContact CE2-CB 4.43Å; F58-L84 HydrophobicContact CE2-CD2 3.86Å; F58-L84 HydrophobicContact CG-CD2 3.57Å; F58-L84 HydrophobicContact CZ-CD2 4.13Å; F58-W87 HydrophobicContact CE2-CB 3.89Å; F58-W87 HydrophobicContact CZ-CB 4.17Å; F58-E88 HydrophobicContact CD2-CG 3.61Å; F58-E88 HydrophobicContact CE2-CG 4Å; F58-E88 PolarHBondContact N-OE1 2.93Å; F58-Y170 CarbonylContact C-O 3.58Å; F58-Y170 WeakPolarHBondContact CA-O 3.27Å; F58-Y170 AromaticContact CD1-CD1 3.65Å; F58-Y170 HydrophobicContact CD1-CD1 3.65Å; F58-Y170 HydrophobicContact CD1-CG 4.2Å; F58-Y170 AromaticContact CE1-CD1 3.56Å; F58-Y170 HydrophobicContact CE1-CD1 3.56Å; F58-Y170 HydrophobicContact CE1-CE1 4.16Å; F58-Y170 HydrophobicContact CE1-CG 4.01Å; F58-L172 HydrophobicContact CD1-CB 4.11Å; F58-L172 HydrophobicContact CD1-CD2 4.46Å; F58-L233 HydrophobicContact CE1-CD2 4.45Å; F58-L237 HydrophobicContact CE1-CD2 4.45Å; F58-L237 HydrophobicContact CZ-CD1 4.37Å; F58-L237 HydrophobicContact CZ-CD2 4.24Å
59I98.1Very high89.8Confident25 Ų2571.9 Ų71.913%0.12834%0.338CS..EExtended strand (participates in β ladder)trans-100.2106.9159.8-64.4175.3000106.3Y142 F165 E169 Y170 V171 L172I59-Y142 HydrophobicContact CD1-CE1 4.1Å; I59-Y142 HydrophobicContact CG2-CE2 4.08Å; I59-Y142 VanDerWaalsContact CG2-OH 3.23Å; I59-Y142 WeakPolarHBondContact CG2-OH 3.24Å; I59-F165 HydrophobicContact CD1-CB 3.69Å; I59-E169 HydrophobicContact CD1-CB 4.01Å; I59-E169 HydrophobicContact CD1-CG 4.31Å; I59-E169 HydrophobicContact CG1-CB 4.29Å; I59-E169 HydrophobicContact CG1-CG 4.42Å; I59-Y170 PolarHBondContact N-O 2.76Å; I59-V171 HydrophobicContact CB-CG2 4.16Å; I59-V171 HydrophobicContact CD1-CG2 4.23Å; I59-V171 HydrophobicContact CG2-CG1 4.45Å; I59-V171 HydrophobicContact CG2-CG2 4.42Å; I59-V171 WeakPolarHBondContact O-CA 3.48Å; I59-L172 PolarHBondContact O-N 2.78Å
60V98.5Very high91.4Very high44 Ų4466.4 Ų66.427%0.26734%0.335SS..EExtended strand (participates in β ladder)trans-97.2123.5-173.9-166.80000110.6F58 Y62 L84 V174F58-V60 HydrophobicContact CB-CG2 3.97Å; V60-Y62 HydrophobicContact CB-CE2 4.04Å; V60-Y62 HydrophobicContact CG1-CD1 4.36Å; V60-Y62 HydrophobicContact CG1-CD2 4.01Å; V60-Y62 HydrophobicContact CG1-CE1 3.94Å; V60-Y62 HydrophobicContact CG1-CE2 3.53Å; V60-Y62 HydrophobicContact CG1-CG 4.4Å; V60-Y62 VanDerWaalsContact CG1-CZ 3.48Å; V60-L84 HydrophobicContact CG2-CD1 3.48Å; V60-L84 VanDerWaalsContact CG2-CD1 3.48Å; V60-V174 HydrophobicContact CG1-CB 4.42Å; V60-V174 HydrophobicContact CG1-CG2 3.54Å
61I98.2Very high93.1Very high36 Ų3662.3 Ų62.319%0.18532%0.317CS..EExtended strand (participates in β ladder)trans-109.498.9173.8-56.4170.8000107.8R63 P139 Y142 V171 L172 F173 V174I61-R63 PolarHBondContact O-N 3.43Å; I61-P139 HydrophobicContact CD1-CG 3.75Å; I61-Y142 HydrophobicContact CD1-CD2 4.49Å; I61-Y142 HydrophobicContact CD1-CE2 4.16Å; I61-V171 HydrophobicContact CD1-CG1 3.67Å; I61-V171 HydrophobicContact CG1-CG1 4.34Å; I61-L172 PolarHBondContact N-O 3.01Å; I61-F173 HydrophobicContact CB-CD1 3.84Å; I61-F173 HydrophobicContact CB-CE1 3.98Å; I61-F173 HydrophobicContact CD1-CD1 4.31Å; I61-F173 HydrophobicContact CD1-CE1 3.68Å; I61-F173 HydrophobicContact CD1-CE2 4.45Å; I61-F173 HydrophobicContact CD1-CZ 3.77Å; I61-F173 HydrophobicContact CG1-CE1 4.45Å; I61-F173 HydrophobicContact CG2-CD1 3.82Å; I61-F173 HydrophobicContact CG2-CE1 3.77Å; I61-F173 WeakPolarHBondContact O-CA 3.43Å; I61-V174 PolarHBondContact O-N 2.87Å
62Y98Very high94.6Very high34 Ų3460.5 Ų60.513%0.13331%0.311CS..EExtended strand (participates in β ladder)trans-74121.9172.9-65.3-78.4000109.8V60 I66 F72 K76 V80 V174V60-Y62 HydrophobicContact CB-CE2 4.04Å; V60-Y62 HydrophobicContact CG1-CD1 4.36Å; V60-Y62 HydrophobicContact CG1-CD2 4.01Å; V60-Y62 HydrophobicContact CG1-CE1 3.94Å; V60-Y62 HydrophobicContact CG1-CE2 3.53Å; V60-Y62 HydrophobicContact CG1-CG 4.4Å; V60-Y62 VanDerWaalsContact CG1-CZ 3.48Å; Y62-I66 HydrophobicContact CD1-CG2 4.06Å; Y62-F72 AromaticContact CD1-CE2 3.56Å; Y62-F72 HydrophobicContact CD1-CE2 3.56Å; Y62-F72 AromaticContact CD1-CZ 3.98Å; Y62-F72 HydrophobicContact CD1-CZ 3.98Å; Y62-F72 HydrophobicContact CD2-CZ 4.29Å; Y62-F72 HydrophobicContact CE1-CE2 4.04Å; Y62-F72 AromaticContact CG-CE2 3.91Å; Y62-F72 HydrophobicContact CG-CE2 3.91Å; Y62-F72 AromaticContact CG-CZ 3.84Å; Y62-F72 HydrophobicContact CG-CZ 3.84Å; Y62-K76 HydrophobicContact CE1-CD 4.47Å; Y62-K76 HydrophobicContact CE1-CG 4.29Å; Y62-K76 HydrophobicContact CE2-CD 3.92Å; Y62-K76 HydrophobicContact CE2-CG 4.39Å; Y62-K76 WeakPolarHBondContact OH-CG 3.37Å; Y62-V80 HydrophobicContact CE1-CG1 4.14Å; Y62-V174 HydrophobicContact CD1-CB 3.79Å; Y62-V174 HydrophobicContact CD1-CG1 3.95Å; Y62-V174 HydrophobicContact CD1-CG2 4.41Å; Y62-V174 HydrophobicContact CE1-CB 4Å; Y62-V174 HydrophobicContact CE1-CG1 3.97Å; Y62-V174 HydrophobicContact CE1-CG2 4.21Å
63R96.3Very high96.1Very high55 Ų5560.1 Ų60.121%0.20831%0.307CS..  trans-74.3153.6175.5-69.8-71.5-62.5-107.7-8.7110.5I61 S65 I66 Q67 H136 F173 V174 E175I61-R63 PolarHBondContact O-N 3.43Å; R63-S65 PolarHBondContact O-N 2.87Å; R63-S65 VanDerWaalsContact O-N 3.15Å; R63-I66 VanDerWaalsContact O-CG2 3.29Å; R63-I66 WeakPolarHBondContact O-CG2 3.38Å; R63-I66 PolarHBondContact O-N 2.95Å; R63-I66 VanDerWaalsContact O-N 3.14Å; R63-Q67 WeakPolarHBondContact O-CG 3.37Å; R63-Q67 PolarHBondContact O-N 3Å; R63-Q67 VanDerWaalsContact O-N 3.11Å; R63-H136 VanDerWaalsContact NH1-CA 3.32Å; R63-H136 VanDerWaalsContact NH1-CG 3.28Å; R63-H136 PolarHBondContact NH1-ND1 3.28Å; R63-F173 HydrophobicContact CG-CD1 4.49Å; R63-V174 PolarHBondContact N-O 2.76Å; R63-E175 HydrophobicContact CB-CB 3.82Å; R63-E175 HydrophobicContact CG-CB 3.93Å
64E96.1Very high96.7Very high109 Ų10964 Ų6451%0.50931%0.313SS..Hα-helixtrans-57.6-33.6179.6-172.7173.2-157.800112.4I66 Q67 R68E64-I66 VanDerWaalsContact C-N 3.35Å; E64-I66 PolarHBondContact O-N 2.96Å; E64-Q67 PolarHBondContact O-N 3.19Å; E64-R68 VanDerWaalsContact CD-CZ 3.42Å; E64-R68 HydrophobicContact CG-CG 4.02Å; E64-R68 VanDerWaalsContact CG-NE 3.3Å; E64-R68 WeakPolarHBondContact O-CB 3.32Å; E64-R68 WeakPolarHBondContact O-CG 3.19Å; E64-R68 PolarHBondContact O-N 2.87Å; E64-R68 IonicContact OE1-CZ 3.92Å; E64-R68 IonicContact OE1-NE 3.98Å; E64-R68 PolarHBondContact OE1-NE 2.91Å; E64-R68 IonicContact OE1-NH2 3.12Å; E64-R68 PolarHBondContact OE1-NH2 3.43Å; E64-R68 IonicContact OE2-CZ 2.99Å; E64-R68 IonicContact OE2-NH2 2.92Å; E64-R68 PolarHBondContact OE2-NH2 3.43Å
65S95.9Very high97Very high31 Ų3161.2 Ų61.222%0.21730%0.298CS..Hα-helixtrans-56.4-43177.349.30000113.4R63 E177R63-S65 PolarHBondContact O-N 2.87Å; R63-S65 VanDerWaalsContact O-N 3.15Å; S65-E177 VanDerWaalsContact CB-OE1 3.26Å; S65-E177 WeakPolarHBondContact CB-OE1 3.37Å; S65-E177 WeakPolarHBondContact OG-CG 3.12Å; S65-E177 PolarHBondContact OG-OE1 3.41Å; S65-E177 VanDerWaalsContact OG-OE1 3.06Å
66I96.9Very high97.2Very high1 Ų158 Ų581%0.00529%0.287CS..Hα-helixtrans-80-34.2174.7-161.7171.1000112.3Y62 R63 E64 R68 H69 F72 F75 V174 F210 M215Y62-I66 HydrophobicContact CD1-CG2 4.06Å; R63-I66 VanDerWaalsContact O-CG2 3.29Å; R63-I66 WeakPolarHBondContact O-CG2 3.38Å; R63-I66 PolarHBondContact O-N 2.95Å; R63-I66 VanDerWaalsContact O-N 3.14Å; E64-I66 VanDerWaalsContact C-N 3.35Å; E64-I66 PolarHBondContact O-N 2.96Å; I66-R68 VanDerWaalsContact C-N 3.26Å; I66-R68 PolarHBondContact O-N 2.84Å; I66-H69 VanDerWaalsContact O-CB 3.25Å; I66-H69 WeakPolarHBondContact O-CB 3.27Å; I66-H69 PolarHBondContact O-N 2.85Å; I66-F72 HydrophobicContact CG1-CD2 4.06Å; I66-F72 HydrophobicContact CG2-CD2 4.32Å; I66-F72 HydrophobicContact CG2-CE2 4.12Å; I66-F72 WeakPolarHBondContact O-CB 3.27Å; I66-F75 HydrophobicContact CD1-CD1 4.24Å; I66-F75 HydrophobicContact CD1-CE1 4.32Å; I66-V174 HydrophobicContact CD1-CG1 3.75Å; I66-V174 WeakPolarHBondContact CG2-O 3.45Å; I66-F210 HydrophobicContact CD1-CD2 4.23Å; I66-M215 HydrophobicContact CD1-CE 4.22Å; I66-M215 HydrophobicContact CG1-CE 4.08Å
67Q97.2Very high97.2Very high101 Ų10160.6 Ų60.647%0.47231%0.306SS..Hα-helixtrans-63.3-33.2179.6-68.8178.8-59.100112.7R63 E64 H69 F72R63-Q67 WeakPolarHBondContact O-CG 3.37Å; R63-Q67 PolarHBondContact O-N 3Å; R63-Q67 VanDerWaalsContact O-N 3.11Å; E64-Q67 PolarHBondContact O-N 3.19Å; Q67-H69 VanDerWaalsContact C-N 3.28Å; Q67-H69 PolarHBondContact O-N 3.33Å; Q67-F72 HydrophobicContact CB-CD1 4.38Å; Q67-F72 HydrophobicContact CB-CE1 4.32Å; Q67-F72 HydrophobicContact CG-CD1 4.41Å; Q67-F72 HydrophobicContact CG-CE1 3.89Å; Q67-F72 HydrophobicContact CG-CE2 4.31Å; Q67-F72 HydrophobicContact CG-CZ 3.83Å
68R96.5Very high97.2Very high184 Ų18457.3 Ų57.369%0.69429%0.292SS*.THydrogen-bonded Turntrans-76.3-11.8176-70177.6180-173.25113.4E64 I66E64-R68 VanDerWaalsContact CD-CZ 3.42Å; E64-R68 HydrophobicContact CG-CG 4.02Å; E64-R68 VanDerWaalsContact CG-NE 3.3Å; E64-R68 WeakPolarHBondContact O-CB 3.32Å; E64-R68 WeakPolarHBondContact O-CG 3.19Å; E64-R68 PolarHBondContact O-N 2.87Å; E64-R68 IonicContact OE1-CZ 3.92Å; E64-R68 IonicContact OE1-NE 3.98Å; E64-R68 PolarHBondContact OE1-NE 2.91Å; E64-R68 IonicContact OE1-NH2 3.12Å; E64-R68 PolarHBondContact OE1-NH2 3.43Å; E64-R68 IonicContact OE2-CZ 2.99Å; E64-R68 IonicContact OE2-NH2 2.92Å; E64-R68 PolarHBondContact OE2-NH2 3.43Å; I66-R68 VanDerWaalsContact C-N 3.26Å; I66-R68 PolarHBondContact O-N 2.84Å
69H96Very high97.1Very high45 Ų4556.6 Ų56.621%0.20829%0.289CS..SBendtrans-69.6134.1179-164.9-86.2000110.5I66 Q67 L71 F72 P212 M215I66-H69 VanDerWaalsContact O-CB 3.25Å; I66-H69 WeakPolarHBondContact O-CB 3.27Å; I66-H69 PolarHBondContact O-N 2.85Å; Q67-H69 VanDerWaalsContact C-N 3.28Å; Q67-H69 PolarHBondContact O-N 3.33Å; H69-L71 PolarHBondContact ND1-N 2.99Å; H69-L71 PolarHBondContact O-N 2.81Å; H69-F72 VanDerWaalsContact O-CB 3.23Å; H69-F72 WeakPolarHBondContact O-CB 3.44Å; H69-F72 PolarHBondContact O-N 3.22Å; H69-P212 PolarHBondContact NE2-O 3.21Å; H69-M215 HydrophobicContact CB-CE 4.35Å; H69-M215 HydrophobicContact CB-SD 4.36Å
70S96.1Very high97.1Very high115 Ų11555.7 Ų55.780%0.80428%0.284SS*.THydrogen-bonded Turntrans-57.9-28.3-175.658.60000113.8
71L96.7Very high97.1Very high47 Ų4756.9 Ų56.925%0.24629%0.287CS..THydrogen-bonded Turntrans-86.4-3.7178.1-57-178.5000114.5H69 G73 R74 F75 M215 I217H69-L71 PolarHBondContact ND1-N 2.99Å; H69-L71 PolarHBondContact O-N 2.81Å; L71-G73 PolarHBondContact O-N 2.92Å; L71-R74 PolarHBondContact O-N 2.9Å; L71-F75 HydrophobicContact CB-CB 4.44Å; L71-F75 VanDerWaalsContact O-CB 3.25Å; L71-F75 WeakPolarHBondContact O-CB 3.37Å; L71-F75 PolarHBondContact O-N 3.46Å; L71-M215 HydrophobicContact CD1-CB 4.44Å; L71-M215 WeakPolarHBondContact CD1-O 2.98Å; L71-I217 HydrophobicContact CD1-CG1 4.39Å; L71-I217 HydrophobicContact CD1-CG2 4.45Å; L71-I217 HydrophobicContact CD2-CD1 3.79Å; L71-I217 HydrophobicContact CD2-CG1 4.19Å
72F97.2Very high97.1Very high38 Ų3860.2 Ų60.217%0.16730%0.3CS..Hα-helixtrans-49.3-50.9-166.3175.1-121.9000114Y62 I66 Q67 H69 R74 F75 K76Y62-F72 AromaticContact CD1-CE2 3.56Å; Y62-F72 HydrophobicContact CD1-CE2 3.56Å; Y62-F72 AromaticContact CD1-CZ 3.98Å; Y62-F72 HydrophobicContact CD1-CZ 3.98Å; Y62-F72 HydrophobicContact CD2-CZ 4.29Å; Y62-F72 HydrophobicContact CE1-CE2 4.04Å; Y62-F72 AromaticContact CG-CE2 3.91Å; Y62-F72 HydrophobicContact CG-CE2 3.91Å; Y62-F72 AromaticContact CG-CZ 3.84Å; Y62-F72 HydrophobicContact CG-CZ 3.84Å; I66-F72 HydrophobicContact CG1-CD2 4.06Å; I66-F72 HydrophobicContact CG2-CD2 4.32Å; I66-F72 HydrophobicContact CG2-CE2 4.12Å; I66-F72 WeakPolarHBondContact O-CB 3.27Å; Q67-F72 HydrophobicContact CB-CD1 4.38Å; Q67-F72 HydrophobicContact CB-CE1 4.32Å; Q67-F72 HydrophobicContact CG-CD1 4.41Å; Q67-F72 HydrophobicContact CG-CE1 3.89Å; Q67-F72 HydrophobicContact CG-CE2 4.31Å; Q67-F72 HydrophobicContact CG-CZ 3.83Å; H69-F72 VanDerWaalsContact O-CB 3.23Å; H69-F72 WeakPolarHBondContact O-CB 3.44Å; H69-F72 PolarHBondContact O-N 3.22Å; F72-R74 PolarHBondContact O-N 3.33Å; F72-F75 PolarHBondContact O-N 3.45Å; F72-K76 HydrophobicContact CD2-CB 4.48Å; F72-K76 HydrophobicContact CE2-CB 4.18Å; F72-K76 HydrophobicContact CE2-CD 4.41Å; F72-K76 HydrophobicContact CZ-CD 4.02Å; F72-K76 VanDerWaalsContact O-CB 3.23Å; F72-K76 WeakPolarHBondContact O-CB 3.44Å; F72-K76 PolarHBondContact O-N 3.27Å
73G96.6Very high97.1Very high53 Ų5358.6 Ų58.655%0.54629%0.294SS..Hα-helixtrans-55.7-49.3-176.300000112.6L71 S77L71-G73 PolarHBondContact O-N 2.92Å; G73-S77 PolarHBondContact O-OG 2.8Å
74R97.6Very high97.2Very high112 Ų11256.3 Ų56.342%0.42329%0.286SS..Hα-helixtrans-74.6-39.6177.9-69-17364.2-169.4-6.6112.3L71 F72 K76 S77 E78 I217L71-R74 PolarHBondContact O-N 2.9Å; F72-R74 PolarHBondContact O-N 3.33Å; R74-K76 VanDerWaalsContact C-N 3.31Å; R74-K76 PolarHBondContact O-N 3.17Å; R74-S77 PolarHBondContact O-N 2.81Å; R74-S77 PolarHBondContact O-OG 2.81Å; R74-E78 IonicContact CZ-OE1 3.04Å; R74-E78 IonicContact NE-OE1 3.46Å; R74-E78 PolarHBondContact NE-OE1 3.29Å; R74-E78 IonicContact NH2-OE1 3.42Å; R74-E78 PolarHBondContact NH2-OE1 3.2Å; R74-E78 IonicContact NH2-OE2 3.24Å; R74-E78 WeakPolarHBondContact O-CB 3.45Å; R74-E78 WeakPolarHBondContact O-CG 3.2Å; R74-E78 PolarHBondContact O-N 2.87Å; R74-I217 HydrophobicContact CB-CD1 4.22Å; R74-I217 HydrophobicContact CB-CG2 4.35Å
75F97.7Very high97.3Very high0 Ų055.2 Ų55.20%028%0.283CS..Hα-helixtrans-61.5-41.5-179.8-167.7-86.4000111.6I66 L71 F72 I79 V80 F210 M215 I217 L225I66-F75 HydrophobicContact CD1-CD1 4.24Å; I66-F75 HydrophobicContact CD1-CE1 4.32Å; L71-F75 HydrophobicContact CB-CB 4.44Å; L71-F75 VanDerWaalsContact O-CB 3.25Å; L71-F75 WeakPolarHBondContact O-CB 3.37Å; L71-F75 PolarHBondContact O-N 3.46Å; F72-F75 PolarHBondContact O-N 3.45Å; F75-I79 HydrophobicContact CD2-CD1 3.49Å; F75-I79 VanDerWaalsContact CD2-CD1 3.49Å; F75-I79 HydrophobicContact CE1-CG2 4.35Å; F75-I79 HydrophobicContact CE2-CD1 3.43Å; F75-I79 VanDerWaalsContact CE2-CD1 3.43Å; F75-I79 HydrophobicContact CG-CD1 4.21Å; F75-I79 HydrophobicContact CZ-CB 4.47Å; F75-I79 HydrophobicContact CZ-CD1 4.1Å; F75-I79 HydrophobicContact CZ-CG2 4.13Å; F75-I79 WeakPolarHBondContact O-CB 3.32Å; F75-I79 PolarHBondContact O-N 3.17Å; F75-I79 VanDerWaalsContact O-N 3.09Å; F75-V80 HydrophobicContact CD1-CG2 3.77Å; F75-V80 HydrophobicContact CE1-CG2 3.7Å; F75-V80 PolarHBondContact O-N 3.02Å; F75-F210 HydrophobicContact CE1-CB 4.47Å; F75-F210 AromaticContact CE1-CD1 3.95Å; F75-F210 HydrophobicContact CE1-CD1 3.95Å; F75-F210 AromaticContact CE1-CD2 3.85Å; F75-F210 HydrophobicContact CE1-CD2 3.85Å; F75-F210 HydrophobicContact CE1-CE1 4.1Å; F75-F210 AromaticContact CE1-CE2 4Å; F75-F210 HydrophobicContact CE1-CE2 4Å; F75-F210 AromaticContact CE1-CG 3.81Å; F75-F210 HydrophobicContact CE1-CG 3.81Å; F75-F210 HydrophobicContact CE1-CZ 4.11Å; F75-F210 HydrophobicContact CZ-CB 4.26Å; F75-F210 AromaticContact CZ-CD1 3.55Å; F75-F210 HydrophobicContact CZ-CD1 3.55Å; F75-F210 HydrophobicContact CZ-CD2 4.27Å; F75-F210 AromaticContact CZ-CE1 3.88Å; F75-F210 HydrophobicContact CZ-CE1 3.88Å; F75-F210 AromaticContact CZ-CG 3.76Å; F75-F210 HydrophobicContact CZ-CG 3.76Å; F75-F210 HydrophobicContact CZ-CZ 4.36Å; F75-M215 HydrophobicContact CB-CE 3.97Å; F75-M215 HydrophobicContact CD1-CE 3.57Å; F75-M215 HydrophobicContact CD2-CB 4.18Å; F75-M215 HydrophobicContact CD2-CE 3.5Å; F75-M215 HydrophobicContact CD2-CG 4.36Å; F75-M215 HydrophobicContact CE1-CE 3.87Å; F75-M215 HydrophobicContact CE2-CB 3.92Å; F75-M215 HydrophobicContact CE2-CE 3.81Å; F75-M215 HydrophobicContact CE2-CG 3.87Å; F75-M215 HydrophobicContact CG-CE 3.38Å; F75-M215 HydrophobicContact CZ-CE 3.99Å; F75-M215 HydrophobicContact CZ-CG 4.16Å; F75-I217 HydrophobicContact CB-CG2 4.43Å; F75-I217 HydrophobicContact CD2-CG2 4.32Å; F75-L225 HydrophobicContact CE2-CD1 4.18Å
76K98Very high97.3Very high67 Ų6755.4 Ų55.429%0.29128%0.28SS..Iπ-helixtrans-55-57.3173.9173.8175.2172.2-173.50111.2Y62 F72 R74 V80 E81Y62-K76 HydrophobicContact CE1-CD 4.47Å; Y62-K76 HydrophobicContact CE1-CG 4.29Å; Y62-K76 HydrophobicContact CE2-CD 3.92Å; Y62-K76 HydrophobicContact CE2-CG 4.39Å; Y62-K76 WeakPolarHBondContact OH-CG 3.37Å; F72-K76 HydrophobicContact CD2-CB 4.48Å; F72-K76 HydrophobicContact CE2-CB 4.18Å; F72-K76 HydrophobicContact CE2-CD 4.41Å; F72-K76 HydrophobicContact CZ-CD 4.02Å; F72-K76 VanDerWaalsContact O-CB 3.23Å; F72-K76 WeakPolarHBondContact O-CB 3.44Å; F72-K76 PolarHBondContact O-N 3.27Å; R74-K76 VanDerWaalsContact C-N 3.31Å; R74-K76 PolarHBondContact O-N 3.17Å; K76-V80 PolarHBondContact O-N 2.94Å; K76-E81 WeakPolarHBondContact CE-OE1 3.26Å; K76-E81 HydrophobicContact CG-CG 4.31Å; K76-E81 IonicContact NZ-OE1 2.66Å; K76-E81 WeakPolarHBondContact O-CB 3.34Å; K76-E81 WeakPolarHBondContact O-CG 3.49Å; K76-E81 PolarHBondContact O-N 3.37Å
77S97.6Very high97.4Very high57 Ų5755.3 Ų55.340%0.39928%0.28SS..Iπ-helixtrans-76.1-36.1-174590000113.9G73 R74 E81G73-S77 PolarHBondContact O-OG 2.8Å; R74-S77 PolarHBondContact O-N 2.81Å; R74-S77 PolarHBondContact O-OG 2.81Å; S77-E81 WeakPolarHBondContact CA-OE2 3.32Å
78E97.4Very high97.4Very high35 Ų3552.4 Ų52.416%0.16427%0.266CS..Iπ-helixtrans-87.8-20.7-172.8-66.5-169.6-130.300113.9R74 K82 K222R74-E78 IonicContact CZ-OE1 3.04Å; R74-E78 IonicContact NE-OE1 3.46Å; R74-E78 PolarHBondContact NE-OE1 3.29Å; R74-E78 IonicContact NH2-OE1 3.42Å; R74-E78 PolarHBondContact NH2-OE1 3.2Å; R74-E78 IonicContact NH2-OE2 3.24Å; R74-E78 WeakPolarHBondContact O-CB 3.45Å; R74-E78 WeakPolarHBondContact O-CG 3.2Å; R74-E78 PolarHBondContact O-N 2.87Å; E78-K82 WeakPolarHBondContact O-CD 3.44Å; E78-K82 WeakPolarHBondContact O-CE 3.3Å; E78-K222 HydrophobicContact CB-CD 4.18Å; E78-K222 VanDerWaalsContact OE2-CD 3.32Å; E78-K222 WeakPolarHBondContact OE2-CD 3.22Å; E78-K222 IonicContact OE2-NZ 2.91Å; E78-K222 PolarHBondContact OE2-NZ 3.47Å
79I97.5Very high97.4Very high0 Ų050.5 Ų50.50%026%0.259CS..Iπ-helixtrans-125.1-64.5-174.7-62.6166000110.8F75 K82 A83 E216 I217 K222 L225 I226 A229F75-I79 HydrophobicContact CD2-CD1 3.49Å; F75-I79 VanDerWaalsContact CD2-CD1 3.49Å; F75-I79 HydrophobicContact CE1-CG2 4.35Å; F75-I79 HydrophobicContact CE2-CD1 3.43Å; F75-I79 VanDerWaalsContact CE2-CD1 3.43Å; F75-I79 HydrophobicContact CG-CD1 4.21Å; F75-I79 HydrophobicContact CZ-CB 4.47Å; F75-I79 HydrophobicContact CZ-CD1 4.1Å; F75-I79 HydrophobicContact CZ-CG2 4.13Å; F75-I79 WeakPolarHBondContact O-CB 3.32Å; F75-I79 PolarHBondContact O-N 3.17Å; F75-I79 VanDerWaalsContact O-N 3.09Å; I79-K82 PolarHBondContact O-N 2.75Å; I79-A83 PolarHBondContact O-N 2.85Å; I79-A83 VanDerWaalsContact O-N 3.11Å; I79-E216 VanDerWaalsContact CD1-O 3.24Å; I79-E216 WeakPolarHBondContact CD1-O 3.32Å; I79-I217 HydrophobicContact CD1-CG2 4.42Å; I79-K222 HydrophobicContact CG1-CG 4.22Å; I79-L225 HydrophobicContact CD1-CB 3.93Å; I79-L225 HydrophobicContact CD1-CD1 4.11Å; I79-L225 HydrophobicContact CG1-CB 4.46Å; I79-L225 HydrophobicContact CG2-CB 4.11Å; I79-I226 HydrophobicContact CB-CG1 4.44Å; I79-I226 HydrophobicContact CG1-CG1 4.16Å; I79-I226 HydrophobicContact CG2-CG1 4.42Å; I79-A229 HydrophobicContact CG2-CB 4.17Å
80V98.2Very high97.5Very high5 Ų548.4 Ų48.43%0.0325%0.249CC..Iπ-helixtrans-61.7-54.4-172.2-179.50000110.8Y62 F75 K76 K82 A83 L84 V174 F210Y62-V80 HydrophobicContact CE1-CG1 4.14Å; F75-V80 HydrophobicContact CD1-CG2 3.77Å; F75-V80 HydrophobicContact CE1-CG2 3.7Å; F75-V80 PolarHBondContact O-N 3.02Å; K76-V80 PolarHBondContact O-N 2.94Å; V80-K82 VanDerWaalsContact C-N 3.26Å; V80-K82 PolarHBondContact O-N 3.12Å; V80-A83 PolarHBondContact O-N 2.89Å; V80-A83 VanDerWaalsContact O-N 3.15Å; V80-L84 HydrophobicContact CG1-CD1 3.86Å; V80-L84 HydrophobicContact CG1-CG 4.29Å; V80-L84 VanDerWaalsContact O-CG 3.3Å; V80-L84 WeakPolarHBondContact O-CG 3.4Å; V80-L84 PolarHBondContact O-N 2.85Å; V80-V174 HydrophobicContact CG1-CG2 4.34Å; V80-V174 HydrophobicContact CG2-CG1 4.45Å; V80-F210 HydrophobicContact CG2-CE2 3.93Å; V80-F210 HydrophobicContact CG2-CZ 4.18Å
81E98.4Very high97.6Very high70 Ų7042.9 Ų42.933%0.32721%0.211SC..Hα-helixtrans-63.5-30.8-179.4-72.9178174.400112.5K76 S77 N85K76-E81 WeakPolarHBondContact CE-OE1 3.26Å; K76-E81 HydrophobicContact CG-CG 4.31Å; K76-E81 IonicContact NZ-OE1 2.66Å; K76-E81 WeakPolarHBondContact O-CB 3.34Å; K76-E81 WeakPolarHBondContact O-CG 3.49Å; K76-E81 PolarHBondContact O-N 3.37Å; S77-E81 WeakPolarHBondContact CA-OE2 3.32Å; E81-N85 VanDerWaalsContact O-CB 3.22Å; E81-N85 WeakPolarHBondContact O-CB 3.28Å; E81-N85 VanDerWaalsContact O-CG 3.25Å; E81-N85 PolarHBondContact O-N 2.95Å; E81-N85 PolarHBondContact O-ND2 3.42Å
82K97.5Very high97.6Very high105 Ų10542.5 Ų42.546%0.45721%0.212SC..Hα-helixtrans-65.2-43.6174.5-68.1-162.7-174.9178.90111.9E78 I79 V80 F86 I226E78-K82 WeakPolarHBondContact O-CD 3.44Å; E78-K82 WeakPolarHBondContact O-CE 3.3Å; I79-K82 PolarHBondContact O-N 2.75Å; V80-K82 VanDerWaalsContact C-N 3.26Å; V80-K82 PolarHBondContact O-N 3.12Å; K82-F86 WeakPolarHBondContact O-CB 3.35Å; K82-F86 PolarHBondContact O-N 3.2Å; K82-F86 VanDerWaalsContact O-N 3.13Å; K82-I226 HydrophobicContact CD-CD1 3.89Å; K82-I226 HydrophobicContact CD-CG1 4.48Å
83A97.8Very high97.5Very high0 Ų040.9 Ų40.90%021%0.205CC..Hα-helixtrans-69-38.3178.400000112.2I79 V80 F86 W87 A229 I230 L233I79-A83 PolarHBondContact O-N 2.85Å; I79-A83 VanDerWaalsContact O-N 3.11Å; V80-A83 PolarHBondContact O-N 2.89Å; V80-A83 VanDerWaalsContact O-N 3.15Å; A83-F86 WeakPolarHBondContact O-CB 3.42Å; A83-F86 PolarHBondContact O-N 3Å; A83-W87 VanDerWaalsContact O-CD1 3.31Å; A83-W87 PolarHBondContact O-N 2.81Å; A83-A229 HydrophobicContact CB-CB 3.54Å; A83-I230 HydrophobicContact CB-CG1 3.79Å; A83-L233 HydrophobicContact CB-CD1 3.71Å
84L98.6Very high97.3Very high8 Ų841.4 Ų41.44%0.04219%0.191CC..Hα-helixtrans-63.6-52.8174.2-63.9171.6000111.5F58 V60 V80 F86 W87 E88 L172 L233F58-L84 HydrophobicContact CB-CD2 4.1Å; F58-L84 HydrophobicContact CD1-CD2 3.88Å; F58-L84 HydrophobicContact CD2-CB 4.02Å; F58-L84 HydrophobicContact CD2-CD2 3.56Å; F58-L84 HydrophobicContact CD2-CG 4.35Å; F58-L84 HydrophobicContact CE1-CD2 4.15Å; F58-L84 HydrophobicContact CE2-CB 4.43Å; F58-L84 HydrophobicContact CE2-CD2 3.86Å; F58-L84 HydrophobicContact CG-CD2 3.57Å; F58-L84 HydrophobicContact CZ-CD2 4.13Å; V60-L84 HydrophobicContact CG2-CD1 3.48Å; V60-L84 VanDerWaalsContact CG2-CD1 3.48Å; V80-L84 HydrophobicContact CG1-CD1 3.86Å; V80-L84 HydrophobicContact CG1-CG 4.29Å; V80-L84 VanDerWaalsContact O-CG 3.3Å; V80-L84 WeakPolarHBondContact O-CG 3.4Å; V80-L84 PolarHBondContact O-N 2.85Å; L84-F86 PolarHBondContact O-N 2.9Å; L84-F86 VanDerWaalsContact O-N 3.15Å; L84-W87 PolarHBondContact O-N 2.76Å; L84-E88 WeakPolarHBondContact O-CG 3.27Å; L84-E88 PolarHBondContact O-N 2.9Å; L84-L172 HydrophobicContact CD2-CD2 3.65Å; L84-L233 HydrophobicContact CD2-CD1 3.81Å; L84-L233 HydrophobicContact CD2-CD2 4.06Å; L84-L233 HydrophobicContact CG-CD1 4.34Å
85N98.1Very high96.7Very high85 Ų8542.8 Ų42.846%0.45520%0.196SC..Hα-helixtrans-56.7-34.3179.8-82.7-55.1000112.3E81 R89E81-N85 VanDerWaalsContact O-CB 3.22Å; E81-N85 WeakPolarHBondContact O-CB 3.28Å; E81-N85 VanDerWaalsContact O-CG 3.25Å; E81-N85 PolarHBondContact O-N 2.95Å; E81-N85 PolarHBondContact O-ND2 3.42Å; N85-R89 WeakPolarHBondContact O-CB 3.36Å; N85-R89 WeakPolarHBondContact O-CD 3.35Å; N85-R89 WeakPolarHBondContact O-CG 3.21Å; N85-R89 PolarHBondContact O-N 2.95Å; N85-R89 VanDerWaalsContact O-N 3.1Å
86F96.6Very high96.1Very high35 Ų3543.6 Ų43.615%0.15420%0.201CC..Hα-helixtrans-60.8-55.6173.9172.5-93.8000111.5K82 A83 L84 E88 R89 T90 I230 L357K82-F86 WeakPolarHBondContact O-CB 3.35Å; K82-F86 PolarHBondContact O-N 3.2Å; K82-F86 VanDerWaalsContact O-N 3.13Å; A83-F86 WeakPolarHBondContact O-CB 3.42Å; A83-F86 PolarHBondContact O-N 3Å; L84-F86 PolarHBondContact O-N 2.9Å; L84-F86 VanDerWaalsContact O-N 3.15Å; F86-E88 VanDerWaalsContact C-N 3.35Å; F86-E88 PolarHBondContact O-N 3.41Å; F86-R89 WeakPolarHBondContact O-CB 3.46Å; F86-R89 PolarHBondContact O-N 3.41Å; F86-R89 VanDerWaalsContact O-N 3.1Å; F86-T90 WeakPolarHBondContact O-CB 3.28Å; F86-T90 PolarHBondContact O-N 3.41Å; F86-T90 PolarHBondContact O-OG1 3.48Å; F86-I230 HydrophobicContact CB-CD1 4.47Å; F86-I230 HydrophobicContact CD1-CD1 4.25Å; F86-I230 HydrophobicContact CD1-CG1 4.15Å; F86-I230 HydrophobicContact CD1-CG2 3.88Å; F86-I230 HydrophobicContact CD2-CD1 4.44Å; F86-I230 HydrophobicContact CE1-CD1 4.47Å; F86-I230 HydrophobicContact CE1-CG2 3.51Å; F86-I230 HydrophobicContact CG-CD1 4.16Å; F86-I230 HydrophobicContact CG-CG1 4.42Å; F86-I230 HydrophobicContact CZ-CG2 4.13Å; F86-L357 HydrophobicContact CE1-CD1 3.82Å; F86-L357 HydrophobicContact CE1-CD2 3.83Å; F86-L357 HydrophobicContact CE1-CG 4.21Å; F86-L357 HydrophobicContact CE2-CB 4.44Å; F86-L357 HydrophobicContact CE2-CD2 3.95Å; F86-L357 HydrophobicContact CZ-CB 3.67Å; F86-L357 HydrophobicContact CZ-CD1 3.71Å; F86-L357 HydrophobicContact CZ-CD2 3.11Å; F86-L357 HydrophobicContact CZ-CG 3.6Å
87W98Very high95.4Very high0 Ų041.7 Ų41.70%020%0.196CC..Hα-helixtrans-64.3-36.9-179.9-75.1114.2000113.1L56 F58 A83 L84 R89 T90 L91 I230 L233 L237 L357 T361 F365L56-W87 HydrophobicContact CD2-CB 4.22Å; F58-W87 HydrophobicContact CE2-CB 3.89Å; F58-W87 HydrophobicContact CZ-CB 4.17Å; A83-W87 VanDerWaalsContact O-CD1 3.31Å; A83-W87 PolarHBondContact O-N 2.81Å; L84-W87 PolarHBondContact O-N 2.76Å; W87-R89 VanDerWaalsContact C-N 3.26Å; W87-R89 PolarHBondContact O-N 3.06Å; W87-T90 HydrophobicContact CE3-CG2 4.45Å; W87-T90 HydrophobicContact CZ3-CG2 4.43Å; W87-T90 PolarHBondContact O-N 2.76Å; W87-T90 VanDerWaalsContact O-N 3.15Å; W87-L91 HydrophobicContact CE3-CD1 3.53Å; W87-L91 HydrophobicContact CE3-CG 3.87Å; W87-L91 HydrophobicContact CZ3-CD1 3.98Å; W87-L91 HydrophobicContact CZ3-CD2 4.47Å; W87-L91 HydrophobicContact CZ3-CG 4.31Å; W87-L91 PolarHBondContact O-N 3.49Å; W87-I230 HydrophobicContact CZ2-CG2 4.06Å; W87-I230 WeakPolarHBondContact CZ2-O 2.85Å; W87-I230 PolarHBondContact NE1-O 2.77Å; W87-L233 VanDerWaalsContact CD1-CB 3.44Å; W87-L233 HydrophobicContact CG-CB 4.48Å; W87-L233 VanDerWaalsContact NE1-CB 3.32Å; W87-L237 HydrophobicContact CB-CD1 4.07Å; W87-L237 HydrophobicContact CD2-CD1 3.53Å; W87-L237 HydrophobicContact CE3-CD1 3.77Å; W87-L237 HydrophobicContact CG-CD1 3.67Å; W87-L237 HydrophobicContact CZ3-CD1 4.46Å; W87-L357 HydrophobicContact CH2-CD1 4.09Å; W87-L357 HydrophobicContact CZ2-CD1 4.38Å; W87-T361 HydrophobicContact CH2-CG2 4.07Å; W87-F365 AromaticContact CH2-CD2 3.8Å; W87-F365 HydrophobicContact CH2-CD2 3.8Å; W87-F365 AromaticContact CH2-CE2 3.22Å; W87-F365 HydrophobicContact CH2-CE2 3.22Å; W87-F365 AromaticContact CH2-CZ 3.87Å; W87-F365 HydrophobicContact CH2-CZ 3.87Å; W87-F365 HydrophobicContact CZ2-CE2 4.2Å; W87-F365 AromaticContact CZ3-CD2 3.71Å; W87-F365 HydrophobicContact CZ3-CD2 3.71Å; W87-F365 AromaticContact CZ3-CE2 3.52Å; W87-F365 HydrophobicContact CZ3-CE2 3.52Å; W87-F365 HydrophobicContact CZ3-CG 4.44Å; W87-F365 HydrophobicContact CZ3-CZ 4.06Å
88E98Very high94.9Very high39 Ų3944.3 Ų44.318%0.18221%0.205CC..Hα-helixtrans-63.7-29.9174.1-67.6-174.6152.800112.9R55 L56 K57 F58 L84 F86R55-E88 VanDerWaalsContact CG-O 3.26Å; R55-E88 WeakPolarHBondContact CG-O 2.99Å; R55-E88 PolarHBondContact NE-O 3.34Å; L56-E88 WeakPolarHBondContact O-CB 3.38Å; L56-E88 WeakPolarHBondContact O-CG 3.41Å; K57-E88 WeakPolarHBondContact CA-OE1 3.23Å; F58-E88 HydrophobicContact CD2-CG 3.61Å; F58-E88 HydrophobicContact CE2-CG 4Å; F58-E88 PolarHBondContact N-OE1 2.93Å; L84-E88 WeakPolarHBondContact O-CG 3.27Å; L84-E88 PolarHBondContact O-N 2.9Å; F86-E88 VanDerWaalsContact C-N 3.35Å; F86-E88 PolarHBondContact O-N 3.41Å
89R97Very high94.6Very high144 Ų14447 Ų4754%0.54321%0.214SC..Hα-helixtrans-77.7-33172.4-71.4168.360.4-175.7-3.3112.6R55 N85 F86 W87 L377R55-R89 VanDerWaalsContact NH2-CA 3.32Å; N85-R89 WeakPolarHBondContact O-CB 3.36Å; N85-R89 WeakPolarHBondContact O-CD 3.35Å; N85-R89 WeakPolarHBondContact O-CG 3.21Å; N85-R89 PolarHBondContact O-N 2.95Å; N85-R89 VanDerWaalsContact O-N 3.1Å; F86-R89 WeakPolarHBondContact O-CB 3.46Å; F86-R89 PolarHBondContact O-N 3.41Å; F86-R89 VanDerWaalsContact O-N 3.1Å; W87-R89 VanDerWaalsContact C-N 3.26Å; W87-R89 PolarHBondContact O-N 3.06Å; R89-L377 HydrophobicContact CB-CD1 3.62Å
90T97.2Very high94.4Very high1 Ų149.8 Ų49.81%0.00623%0.226CC..Hα-helixtrans-81.5-35.9-173.4-58.20000113.1F86 W87 L362 V373 D374 L377F86-T90 WeakPolarHBondContact O-CB 3.28Å; F86-T90 PolarHBondContact O-N 3.41Å; F86-T90 PolarHBondContact O-OG1 3.48Å; W87-T90 HydrophobicContact CE3-CG2 4.45Å; W87-T90 HydrophobicContact CZ3-CG2 4.43Å; W87-T90 PolarHBondContact O-N 2.76Å; W87-T90 VanDerWaalsContact O-N 3.15Å; T90-L362 HydrophobicContact CG2-CD2 3.36Å; T90-V373 HydrophobicContact CG2-CG1 4.09Å; T90-V373 WeakPolarHBondContact O-CA 3.41Å; T90-D374 PolarHBondContact O-N 3.19Å; T90-L377 WeakPolarHBondContact OG1-CD1 3.33Å
91L97.9Very high94.2Very high0 Ų049.6 Ų49.60%023%0.225CC..EExtended strand (participates in β ladder)trans-117.1140.5-168.1-56.5179.9000113.2L56 W87 L237 F365 W371 V373L56-L91 HydrophobicContact CB-CB 4.18Å; L56-L91 VanDerWaalsContact CB-O 3.3Å; L56-L91 WeakPolarHBondContact CB-O 3.41Å; L56-L91 HydrophobicContact CD2-CB 4.08Å; L56-L91 HydrophobicContact CD2-CD1 4.13Å; L56-L91 PolarHBondContact N-O 2.86Å; W87-L91 HydrophobicContact CE3-CD1 3.53Å; W87-L91 HydrophobicContact CE3-CG 3.87Å; W87-L91 HydrophobicContact CZ3-CD1 3.98Å; W87-L91 HydrophobicContact CZ3-CD2 4.47Å; W87-L91 HydrophobicContact CZ3-CG 4.31Å; W87-L91 PolarHBondContact O-N 3.49Å; L91-L237 HydrophobicContact CD1-CD1 3.86Å; L91-F365 HydrophobicContact CD1-CD1 4.37Å; L91-F365 HydrophobicContact CD2-CB 4.08Å; L91-F365 HydrophobicContact CD2-CG 4.32Å; L91-W371 HydrophobicContact CB-CB 4.46Å; L91-W371 HydrophobicContact CB-CD2 4.25Å; L91-W371 HydrophobicContact CB-CE3 3.94Å; L91-W371 HydrophobicContact CB-CG 4.48Å; L91-W371 HydrophobicContact CD1-CD2 3.98Å; L91-W371 HydrophobicContact CD1-CE3 4.31Å; L91-W371 HydrophobicContact CD1-CG 4.16Å; L91-W371 HydrophobicContact CD2-CB 3.92Å; L91-W371 HydrophobicContact CD2-CG 4.15Å; L91-V373 HydrophobicContact CD2-CB 4.44Å; L91-V373 HydrophobicContact CD2-CG1 4.22Å; L91-V373 HydrophobicContact CD2-CG2 3.83Å
92S97.3Very high94.2Very high39 Ų3946.4 Ų46.427%0.27321%0.21SC..EExtended strand (participates in β ladder)trans-125.5141.7163.8-63.40000109.5N54 R94 W371 D372N54-S92 CarbonylContact O-C 3.53Å; N54-S92 WeakPolarHBondContact O-CA 3.12Å; S92-R94 PolarHBondContact O-N 3.14Å; S92-W371 CarbonylContact O-C 3.48Å; S92-W371 WeakPolarHBondContact O-CA 3.4Å; S92-D372 PolarHBondContact N-O 3.12Å; S92-D372 PolarHBondContact O-N 3.49Å
93V95.5Very high94.1Very high3 Ų341.4 Ų41.42%0.01819%0.188CC..EExtended strand (participates in β ladder)trans-66123.6177.9178.20000110.1N54 R95 P96 N168 W371N54-V93 PolarHBondContact O-N 3.06Å; V93-R95 PolarHBondContact O-N 3Å; V93-P96 HydrophobicContact CB-CB 4.38Å; V93-P96 HydrophobicContact CB-CG 3.87Å; V93-P96 HydrophobicContact CG1-CB 3.87Å; V93-P96 HydrophobicContact CG1-CG 3.74Å; V93-P96 WeakPolarHBondContact O-CG 3.21Å; V93-N168 HydrophobicContact CG2-CB 4.28Å; V93-W371 HydrophobicContact CG2-CE3 4.07Å; V93-W371 HydrophobicContact CG2-CZ3 3.61Å
94R91.3Very high93.9Very high64 Ų6443.8 Ų43.824%0.24220%0.201CC..SBendtrans-75.8122.4174.2-164.5176.7-178103.7-9.3108.6S92 P250 G369 W370 D372S92-R94 PolarHBondContact O-N 3.14Å; R94-P250 PolarHBondContact NE-O 2.97Å; R94-P250 PolarHBondContact NH2-O 2.83Å; R94-G369 WeakPolarHBondContact CD-O 3.29Å; R94-W370 WeakPolarHBondContact CB-O 3.25Å; R94-W370 PolarHBondContact N-O 3.05Å; R94-D372 IonicContact CZ-OD1 2.72Å; R94-D372 IonicContact NH1-OD1 3.31Å; R94-D372 PolarHBondContact NH1-OD1 3.08Å
95R85.6Confident93.7Very high141 Ų14143.6 Ų43.653%0.53220%0.2SC..SBendtrans52.163.5178-54.8169.8-172.1-167.22114.3V93 P250 E251V93-R95 PolarHBondContact O-N 3Å; R95-P250 PolarHBondContact NH2-O 2.65Å; R95-E251 VanDerWaalsContact CZ-C 3.47Å; R95-E251 VanDerWaalsContact NH1-C 3.29Å; R95-E251 PolarHBondContact NH1-O 2.02Å; R95-E251 PolarHBondContact NH2-O 3.35Å
96P84.8Confident93.4Very high18 Ų1839.9 Ų39.912%0.11718%0.182CC..  trans-68.2139.1-178.8-7.624.4000110.2Y51 N54 V93 P167Y51-P96 HydrophobicContact CE2-CB 4.25Å; Y51-P96 WeakPolarHBondContact OH-CB 3.28Å; Y51-P96 WeakPolarHBondContact OH-CD 3.45Å; Y51-P96 WeakPolarHBondContact OH-CG 3.17Å; N54-P96 HydrophobicContact CB-CG 4.06Å; N54-P96 WeakPolarHBondContact OD1-CG 3.19Å; V93-P96 HydrophobicContact CB-CB 4.38Å; V93-P96 HydrophobicContact CB-CG 3.87Å; V93-P96 HydrophobicContact CG1-CB 3.87Å; V93-P96 HydrophobicContact CG1-CG 3.74Å; V93-P96 WeakPolarHBondContact O-CG 3.21Å; P96-P167 HydrophobicContact CB-CB 3.44Å; P96-P167 VanDerWaalsContact CB-CB 3.44Å; P96-P167 HydrophobicContact CB-CG 4.46Å
97P83.6Confident93.3Very high26 Ų2638.5 Ų38.517%0.16918%0.176CC..  trans-63160.1176.729.4-41.2000111.8L42 R99 P167 H197L42-P97 HydrophobicContact CD2-CB 4.48Å; L42-P97 HydrophobicContact CD2-CG 4.47Å; P97-R99 PolarHBondContact O-N 3.31Å; P97-P167 HydrophobicContact CG-CB 4.04Å; P97-P167 HydrophobicContact CG-CG 4.17Å; P97-P167 WeakPolarHBondContact O-CG 2.99Å; P97-H197 WeakPolarHBondContact CG-NE2 3.32Å
98N87.1Confident93Very high113 Ų11342.5 Ų42.560%0.60420%0.2SC*.SBendtrans-8627.4171.366.2-20.4000112.8P45 I46P45-N98 WeakPolarHBondContact CA-O 3.15Å; I46-N98 PolarHBondContact N-O 3.47Å
99R91.3Very high92.6Very high91 Ų9142.2 Ų42.234%0.34320%0.199SC..EExtended strand (participates in β ladder)trans-135.5147.4-177.3-64.2-172.768.8-175.41.6110.3L42 G43 E44 I46 P97 P167L42-R99 HydrophobicContact CB-CB 4.26Å; L42-R99 HydrophobicContact CD2-CB 4.4Å; L42-R99 PolarHBondContact O-NH2 3.5Å; G43-R99 PolarHBondContact O-NE 3.37Å; G43-R99 PolarHBondContact O-NH2 3.27Å; E44-R99 WeakPolarHBondContact O-CA 3.43Å; I46-R99 VanDerWaalsContact CD1-C 3.48Å; P97-R99 PolarHBondContact O-N 3.31Å; R99-P167 WeakPolarHBondContact O-CG 3.34Å
100K92.6Very high92Very high59 Ų5941.6 Ų41.626%0.25721%0.214SC..EExtended strand (participates in β ladder)trans-66.5161.2173-62.9-166.4-178.5178.50111.1G43 E44 I46 P163 F165G43-K100 PolarHBondContact N-O 3.14Å; E44-K100 PolarHBondContact O-N 2.95Å; I46-K100 HydrophobicContact CD1-CB 4.42Å; I46-K100 HydrophobicContact CD1-CG 3.69Å; I46-K100 HydrophobicContact CG1-CB 4.44Å; I46-K100 HydrophobicContact CG1-CG 3.43Å; I46-K100 VanDerWaalsContact CG1-CG 3.43Å; K100-P163 WeakPolarHBondContact CD-O 3.39Å; K100-P163 PolarHBondContact NZ-O 3.18Å; K100-F165 WeakPolarHBondContact CA-O 3.05Å
101L95Very high91.4Very high0 Ų045.2 Ų45.20%024%0.236CC..EExtended strand (participates in β ladder)trans-106.6137.8177.4-57.8179.5000110.4L42 G164 F165 H197 I204L42-L101 HydrophobicContact CD2-CD2 4.02Å; L101-G164 CarbonylContact O-C 3.56Å; L101-G164 WeakPolarHBondContact O-CA 3.46Å; L101-F165 HydrophobicContact CB-CD1 4.21Å; L101-F165 HydrophobicContact CB-CD2 3.89Å; L101-F165 HydrophobicContact CB-CE1 3.87Å; L101-F165 HydrophobicContact CB-CE2 3.55Å; L101-F165 HydrophobicContact CB-CG 4.21Å; L101-F165 HydrophobicContact CB-CZ 3.54Å; L101-F165 HydrophobicContact CD1-CD2 4.1Å; L101-F165 HydrophobicContact CD1-CE2 3.55Å; L101-F165 HydrophobicContact CD1-CZ 4.19Å; L101-F165 HydrophobicContact CG-CD2 4.49Å; L101-F165 HydrophobicContact CG-CE2 4.15Å; L101-F165 PolarHBondContact N-O 2.89Å; L101-F165 VanDerWaalsContact O-CD1 3.32Å; L101-F165 WeakPolarHBondContact O-CD1 3.25Å; L101-F165 PolarHBondContact O-N 3.33Å; L101-H197 WeakPolarHBondContact CD2-CD2 3.32Å; L101-H197 WeakPolarHBondContact CD2-NE2 3.17Å; L101-I204 HydrophobicContact CD1-CB 4.38Å; L101-I204 HydrophobicContact CD1-CD1 4.46Å; L101-I204 HydrophobicContact CD1-CG2 3.93Å
102L96.7Very high90.9Very high3 Ų348.8 Ų48.82%0.01625%0.251CS..EExtended strand (participates in β ladder)trans-128.1151.9173.9-67.7167.6000109.1G40 I41 Y142 D161 G162G40-L102 CarbonylContact C-O 3.58Å; G40-L102 VanDerWaalsContact CA-O 3.24Å; G40-L102 WeakPolarHBondContact CA-O 3.37Å; I41-L102 HydrophobicContact CB-CB 4.49Å; I41-L102 PolarHBondContact N-O 3.3Å; I41-L102 PolarHBondContact O-N 3.18Å; L102-Y142 CarbonylContact C-O 3.52Å; L102-Y142 WeakPolarHBondContact CA-O 3.37Å; L102-D161 HydrophobicContact CD1-CB 3.92Å; L102-G162 WeakPolarHBondContact CD2-O 3.39Å
103I95.9Very high90.6Very high0 Ų051.3 Ų51.30%026%0.255CS..BIsolated β-bridgetrans-97.4131.5171-55.1-43.7000109.3R105 A131 V138 Y142 A143 S144 F165 E195 I204 M205I103-R105 PolarHBondContact O-N 2.91Å; I103-A131 HydrophobicContact CG2-CB 4.05Å; I103-V138 HydrophobicContact CB-CG1 4.39Å; I103-V138 HydrophobicContact CG1-CG1 4.28Å; I103-V138 HydrophobicContact CG2-CG2 4.41Å; I103-Y142 PolarHBondContact N-O 2.8Å; I103-A143 CarbonylContact O-C 3.49Å; I103-A143 WeakPolarHBondContact O-CA 3.18Å; I103-S144 PolarHBondContact O-N 2.9Å; I103-F165 HydrophobicContact CD1-CE1 4Å; I103-F165 HydrophobicContact CD1-CZ 4.05Å; I103-F165 HydrophobicContact CG1-CE1 4.33Å; I103-E195 HydrophobicContact CD1-CB 3.98Å; I103-E195 HydrophobicContact CD1-CG 3.81Å; I103-E195 HydrophobicContact CG1-CG 4.34Å; I103-E195 HydrophobicContact CG2-CG 3.91Å; I103-I204 HydrophobicContact CD1-CD1 4.05Å; I103-M205 HydrophobicContact CD1-CE 3.89Å; I103-M205 HydrophobicContact CD1-SD 4.41Å; I103-M205 HydrophobicContact CG1-CE 3.35Å; I103-M205 HydrophobicContact CG1-SD 4Å
104D93.6Very high90.3Very high51 Ų5155.4 Ų55.427%0.27328%0.281SS..  trans-62.9119.2-178.8-171.30.9000111.2I41 G106 F112I41-D104 HydrophobicContact CD1-CB 3.68Å; I41-D104 HydrophobicContact CG1-CB 4.12Å; D104-G106 VanDerWaalsContact C-N 3.3Å; D104-G106 PolarHBondContact O-N 3.33Å; D104-G106 PolarHBondContact OD1-N 3.32Å; D104-F112 WeakPolarHBondContact OD1-CZ 3.46Å; D104-F112 WeakPolarHBondContact OD2-CE2 3.4Å; D104-F112 WeakPolarHBondContact OD2-CZ 3.49Å
105R94.2Very high90.2Very high4 Ų453 Ų532%0.01527%0.272CS..  trans-64.4-36.3175.6-174.3173.9-61.6-90.9-2.2111.9I103 K128 Q129 D140 S144 C146 Y159I103-R105 PolarHBondContact O-N 2.91Å; R105-K128 VanDerWaalsContact CD-O 3.32Å; R105-K128 WeakPolarHBondContact CD-O 3.38Å; R105-K128 WeakPolarHBondContact CG-O 3.37Å; R105-K128 WeakPolarHBondContact O-CB 3.39Å; R105-K128 WeakPolarHBondContact O-CD 3.41Å; R105-Q129 PolarHBondContact NH1-O 2.85Å; R105-D140 IonicContact CZ-OD1 2.78Å; R105-D140 VanDerWaalsContact CZ-OD1 3.31Å; R105-D140 IonicContact NH1-OD1 2.89Å; R105-D140 PolarHBondContact NH1-OD1 3.01Å; R105-D140 IonicContact NH2-OD1 2.88Å; R105-D140 PolarHBondContact NH2-OD1 2.88Å; R105-S144 WeakPolarHBondContact CB-O 3.41Å; R105-S144 PolarHBondContact N-OG 3.33Å; R105-S144 PolarHBondContact NE-O 3.26Å; R105-C146 HydrophobicContact CB-CB 4.43Å; R105-C146 HydrophobicContact CG-CB 4.48Å; R105-Y159 VanDerWaalsContact CD-CD2 3.5Å
106G91.8Very high90.2Very high7 Ų750.2 Ų50.27%0.07229%0.288CS..  trans73.7164.4178.300000115.8D104 K128D104-G106 VanDerWaalsContact C-N 3.3Å; D104-G106 PolarHBondContact O-N 3.33Å; D104-G106 PolarHBondContact OD1-N 3.32Å; G106-K128 PolarHBondContact O-N 3.13Å
107C93.9Very high90.2Very high5 Ų559.9 Ų59.93%0.03432%0.322CS..BIsolated β-bridgetrans-90.4156170.3-56.20000111.4E109 F112 C123 K128C107-E109 VanDerWaalsContact C-N 3.3Å; C107-E109 CarbonylContact C-O 3.42Å; C107-E109 HydrophobicContact CB-CG 3.74Å; C107-E109 WeakPolarHBondContact CB-O 3.48Å; C107-F112 WeakPolarHBondContact SG-CD1 3.29Å; C107-F112 VanDerWaalsContact SG-CE1 3.54Å; C107-C123 WeakPolarHBondContact CA-SG 3.44Å; C107-C123 HydrophobicContact CB-CB 3.71Å; C107-C123 WeakPolarHBondContact CB-SG 3.19Å; C107-C123 WeakPolarHBondContact SG-CA 2.99Å; C107-C123 WeakPolarHBondContact SG-CB 3.02Å; C107-C123 CovalentContact SG-SG 2.02Å; C107-C123 PolarHBondContact SG-SG 2.87Å; C107-K128 WeakPolarHBondContact O-CE 3.04Å; C107-K128 WeakPolarHBondContact O-CG 3.37Å
108V93.2Very high90.4Very high84 Ų8463.4 Ų63.451%0.50934%0.343SS..SBendtrans-66-40.4169.9173.20000109.6Q126 K128V108-Q126 HydrophobicContact CB-CB 4.17Å; V108-Q126 HydrophobicContact CG2-CB 3.85Å; V108-Q126 HydrophobicContact CG2-CG 4.03Å; V108-Q126 PolarHBondContact N-O 2.96Å; V108-K128 HydrophobicContact CG2-CG 4.23Å
109E89.8Confident90.3Very high33 Ų3360.3 Ų60.315%0.15434%0.338CS..SBendtrans-67.4152.7166.963.7-93.1-142.900112.2C107 V111 C123 K124 S125 Q126C107-E109 VanDerWaalsContact C-N 3.3Å; C107-E109 CarbonylContact C-O 3.42Å; C107-E109 HydrophobicContact CB-CG 3.74Å; C107-E109 WeakPolarHBondContact CB-O 3.48Å; E109-V111 WeakPolarHBondContact CG-O 3.43Å; E109-V111 PolarHBondContact O-N 3.35Å; E109-V111 VanDerWaalsContact O-N 3.13Å; E109-C123 VanDerWaalsContact OE1-C 3.32Å; E109-C123 WeakPolarHBondContact OE1-CA 3.34Å; E109-C123 WeakPolarHBondContact OE1-CB 3.15Å; E109-K124 PolarHBondContact OE1-N 3.34Å; E109-S125 PolarHBondContact OE1-N 3.38Å; E109-Q126 PolarHBondContact OE2-N 3.5Å
110P83.2Confident90.1Very high132 Ų13259.6 Ų59.686%0.85734%0.337SS*.SBendtrans-74.4-3-172.829.5-36.3000114.6
111V85.1Confident90Very high77 Ų7763.2 Ų63.247%0.46735%0.353SS..  trans-134.6144.7-173.7-63.60000111.5E109 Y113E109-V111 WeakPolarHBondContact CG-O 3.43Å; E109-V111 PolarHBondContact O-N 3.35Å; E109-V111 VanDerWaalsContact O-N 3.13Å; V111-Y113 HydrophobicContact CG2-CE2 4.31Å
112F88.3Confident89.9Confident74 Ų7463.8 Ų63.833%0.32536%0.355SS..  trans-85.9148.8165.1-67.3-83.5000110.5D104 C107 K121D104-F112 WeakPolarHBondContact OD1-CZ 3.46Å; D104-F112 WeakPolarHBondContact OD2-CE2 3.4Å; D104-F112 WeakPolarHBondContact OD2-CZ 3.49Å; C107-F112 WeakPolarHBondContact SG-CD1 3.29Å; C107-F112 VanDerWaalsContact SG-CE1 3.54Å; F112-K121 HydrophobicContact CB-CB 4.43Å; F112-K121 HydrophobicContact CB-CD 4.47Å; F112-K121 HydrophobicContact CD1-CB 4.27Å; F112-K121 HydrophobicContact CG-CD 4.46Å
113Y90.8Very high89.9Confident92 Ų9263.6 Ų63.636%0.36136%0.355SS..EExtended strand (participates in β ladder)trans-98149.3164.1-63-95.3000108.8V111 K121 F122 K124V111-Y113 HydrophobicContact CG2-CE2 4.31Å; Y113-K121 CarbonylContact O-C 3.54Å; Y113-K121 VanDerWaalsContact O-CA 3.27Å; Y113-K121 WeakPolarHBondContact O-CA 3.4Å; Y113-F122 HydrophobicContact CG-CE2 4.32Å; Y113-F122 HydrophobicContact CG-CZ 4.32Å; Y113-F122 PolarHBondContact N-O 3.21Å; Y113-F122 WeakPolarHBondContact O-CD1 3.4Å; Y113-F122 PolarHBondContact O-N 2.04Å; Y113-K124 HydrophobicContact CD2-CB 3.69Å; Y113-K124 HydrophobicContact CE1-CD 4.36Å; Y113-K124 HydrophobicContact CE2-CB 3.38Å; Y113-K124 HydrophobicContact CE2-CD 4.19Å; Y113-K124 HydrophobicContact CE2-CG 4.42Å
114T89.3Confident89.7Confident89 Ų8969.7 Ų69.755%0.54638%0.381SS..EExtended strand (participates in β ladder)trans-117.1126.3177.5-57.60000108.4G116T114-G116 PolarHBondContact O-N 3.03Å
115D88.4Confident89.5Confident13 Ų1371.4 Ų71.47%0.0740%0.397CS..  trans-68.8124.4175.1-179.463.7000110.4R117 T118 G119 K120 F122 G152 I155D115-R117 PolarHBondContact O-N 2.88Å; D115-R117 WeakPolarHBondContact OD2-CB 3.32Å; D115-R117 PolarHBondContact OD2-N 3.24Å; D115-R117 VanDerWaalsContact OD2-N 3.16Å; D115-T118 WeakPolarHBondContact CB-OG1 3.4Å; D115-T118 WeakPolarHBondContact OD2-CB 3.15Å; D115-T118 PolarHBondContact OD2-N 3.07Å; D115-T118 PolarHBondContact OD2-OG1 3.38Å; D115-G119 VanDerWaalsContact O-CA 3.22Å; D115-G119 WeakPolarHBondContact O-CA 3.36Å; D115-G119 PolarHBondContact O-N 3.44Å; D115-K120 PolarHBondContact N-O 3.2Å; D115-F122 HydrophobicContact CB-CE1 4.25Å; D115-G152 WeakPolarHBondContact OD1-CA 3.11Å; D115-G152 PolarHBondContact OD1-N 3.04Å; D115-I155 HydrophobicContact CB-CD1 3.55Å
116G85.1Confident89.5Confident83 Ų8376.8 Ų76.886%0.85642%0.422SS*.THydrogen-bonded Turntrans-67.2-17-175.900000114.6T114T114-G116 PolarHBondContact O-N 3.03Å
117R86Confident89.7Confident222 Ų22276.6 Ų76.684%0.83842%0.42SS*.THydrogen-bonded Turntrans-93.7-43.9-178.6-62.1178.8178.6174.50.1112.2D115D115-R117 PolarHBondContact O-N 2.88Å; D115-R117 WeakPolarHBondContact OD2-CB 3.32Å; D115-R117 PolarHBondContact OD2-N 3.24Å; D115-R117 VanDerWaalsContact OD2-N 3.16Å
118T87.2Confident89.7Confident99 Ų9980.6 Ų80.661%0.60744%0.437SS*.THydrogen-bonded Turntrans-104.2-17.2-17361.30000113.4D115 K120D115-T118 WeakPolarHBondContact CB-OG1 3.4Å; D115-T118 WeakPolarHBondContact OD2-CB 3.15Å; D115-T118 PolarHBondContact OD2-N 3.07Å; D115-T118 PolarHBondContact OD2-OG1 3.38Å; T118-K120 PolarHBondContact O-N 2.66Å; T118-K120 WeakPolarHBondContact OG1-CB 3.42Å; T118-K120 PolarHBondContact OG1-N 3.12Å
119G85.6Confident89.9Confident48 Ų4883.8 Ų83.850%0.49545%0.446SS..  trans70.95-170.200000113.9D115 K121D115-G119 VanDerWaalsContact O-CA 3.22Å; D115-G119 WeakPolarHBondContact O-CA 3.36Å; D115-G119 PolarHBondContact O-N 3.44Å; G119-K121 PolarHBondContact O-N 3.3Å
120K86.6Confident90.1Very high76 Ų7685.6 Ų85.633%0.3345%0.453SS..  trans-66.1130.3-178.9-172.2169.2-178.4174.40110.2D115 T118 I155 D157D115-K120 PolarHBondContact N-O 3.2Å; T118-K120 PolarHBondContact O-N 2.66Å; T118-K120 WeakPolarHBondContact OG1-CB 3.42Å; T118-K120 PolarHBondContact OG1-N 3.12Å; K120-I155 HydrophobicContact CD-CG2 4.23Å; K120-D157 VanDerWaalsContact CE-OD1 3.26Å; K120-D157 WeakPolarHBondContact CE-OD1 3.46Å; K120-D157 IonicContact NZ-OD1 3.19Å; K120-D157 PolarHBondContact NZ-OD1 2.83Å; K120-D157 IonicContact NZ-OD2 2.69Å; K120-D157 PolarHBondContact NZ-OD2 2.8Å
121K90.2Very high90.7Very high135 Ų13579.3 Ų79.359%0.58741%0.413SS*.EExtended strand (participates in β ladder)trans-79.9137.1172.2-69.4-176.4179.7-1800110.4F112 Y113 G119F112-K121 HydrophobicContact CB-CB 4.43Å; F112-K121 HydrophobicContact CB-CD 4.47Å; F112-K121 HydrophobicContact CD1-CB 4.27Å; F112-K121 HydrophobicContact CG-CD 4.46Å; Y113-K121 CarbonylContact O-C 3.54Å; Y113-K121 VanDerWaalsContact O-CA 3.27Å; Y113-K121 WeakPolarHBondContact O-CA 3.4Å; G119-K121 PolarHBondContact O-N 3.3Å
122F93.4Very high91.1Very high12 Ų1279.5 Ų79.55%0.05341%0.411CS..EExtended strand (participates in β ladder)trans-148.5160.9179.468-82.4000112.1Y113 D115 A147 G149 I155Y113-F122 HydrophobicContact CG-CE2 4.32Å; Y113-F122 HydrophobicContact CG-CZ 4.32Å; Y113-F122 PolarHBondContact N-O 3.21Å; Y113-F122 WeakPolarHBondContact O-CD1 3.4Å; Y113-F122 PolarHBondContact O-N 2.04Å; D115-F122 HydrophobicContact CB-CE1 4.25Å; F122-A147 WeakPolarHBondContact CA-O 3.03Å; F122-A147 HydrophobicContact CB-CB 4.04Å; F122-G149 WeakPolarHBondContact CD2-O 3.28Å; F122-G149 WeakPolarHBondContact CE2-O 3.35Å; F122-I155 HydrophobicContact CB-CG2 4.05Å; F122-I155 HydrophobicContact CD1-CD1 3.66Å; F122-I155 HydrophobicContact CD1-CG1 4.2Å; F122-I155 HydrophobicContact CD2-CG1 4.45Å; F122-I155 HydrophobicContact CE1-CD1 3.84Å; F122-I155 HydrophobicContact CE1-CG1 4.44Å; F122-I155 HydrophobicContact CG-CD1 4.15Å; F122-I155 HydrophobicContact CG-CG1 4.2Å; F122-I155 HydrophobicContact CG-CG2 4.47Å; F122-I155 HydrophobicContact CZ-CD1 4.47Å
123C95.3Very high91.4Very high0 Ų076 Ų760%040%0.395CS..BIsolated β-bridgetrans-91.9136170.2-50.30000109.4C107 E109 C146 A147 M148 G149C107-C123 WeakPolarHBondContact CA-SG 3.44Å; C107-C123 HydrophobicContact CB-CB 3.71Å; C107-C123 WeakPolarHBondContact CB-SG 3.19Å; C107-C123 WeakPolarHBondContact SG-CA 2.99Å; C107-C123 WeakPolarHBondContact SG-CB 3.02Å; C107-C123 CovalentContact SG-SG 2.02Å; C107-C123 PolarHBondContact SG-SG 2.87Å; E109-C123 VanDerWaalsContact OE1-C 3.32Å; E109-C123 WeakPolarHBondContact OE1-CA 3.34Å; E109-C123 WeakPolarHBondContact OE1-CB 3.15Å; C123-C146 PolarHBondContact SG-SG 2.99Å; C123-A147 PolarHBondContact N-O 2.88Å; C123-M148 HydrophobicContact CB-CG 4.29Å; C123-M148 CarbonylContact O-C 3.56Å; C123-M148 WeakPolarHBondContact O-CA 3.39Å; C123-G149 PolarHBondContact O-N 2.75Å
124K92Very high91.5Very high128 Ų12873.6 Ų73.656%0.55739%0.386SS*.SBendtrans-71.1-38175.3-176174.1-176.3178.90111.2E109 Y113E109-K124 PolarHBondContact OE1-N 3.34Å; Y113-K124 HydrophobicContact CD2-CB 3.69Å; Y113-K124 HydrophobicContact CE1-CD 4.36Å; Y113-K124 HydrophobicContact CE2-CB 3.38Å; Y113-K124 HydrophobicContact CE2-CD 4.19Å; Y113-K124 HydrophobicContact CE2-CG 4.42Å
125S90.3Very high91.6Very high87 Ų8773.4 Ų73.461%0.60838%0.382SS*.SBendtrans-109.4-64.7-173.1-61.50000111.9E109E109-S125 PolarHBondContact OE1-N 3.38Å
126Q94.1Very high91.8Very high116 Ų11672.8 Ų72.854%0.54238%0.378SS..  trans-148.8134-168.7-161.1179.19.100113.4V108 E109 M148V108-Q126 HydrophobicContact CB-CB 4.17Å; V108-Q126 HydrophobicContact CG2-CB 3.85Å; V108-Q126 HydrophobicContact CG2-CG 4.03Å; V108-Q126 PolarHBondContact N-O 2.96Å; E109-Q126 PolarHBondContact OE2-N 3.5Å; Q126-M148 VanDerWaalsContact CA-SD 3.53Å
127C95.5Very high92.3Very high4 Ų471.9 Ų71.93%0.02736%0.357CS..BIsolated β-bridgetrans-72.4138.9164.4-69.20000111Q129 C146 M148 Y159C127-Q129 PolarHBondContact O-N 3.09Å; C127-C146 VanDerWaalsContact CA-SG 3.5Å; C127-C146 HydrophobicContact CB-CB 3.7Å; C127-C146 WeakPolarHBondContact CB-SG 3.29Å; C127-C146 WeakPolarHBondContact SG-CB 3.39Å; C127-C146 CovalentContact SG-SG 2.02Å; C127-C146 PolarHBondContact SG-SG 3.21Å; C127-M148 HydrophobicContact CB-CG 4.45Å; C127-M148 HydrophobicContact CB-SD 4.34Å; C127-M148 PolarHBondContact N-SD 3.26Å; C127-M148 VanDerWaalsContact N-SD 3.39Å; C127-M148 WeakPolarHBondContact SG-CG 3.28Å; C127-Y159 HydrophobicContact CB-CD2 3.85Å; C127-Y159 HydrophobicContact CB-CE2 3.73Å
128K95.5Very high92.9Very high88 Ų8861.3 Ų61.338%0.38332%0.317SS..  trans-59.9141.7169.9-71.5177.6173.1167.20109.9R105 G106 C107 V108 K130R105-K128 VanDerWaalsContact CD-O 3.32Å; R105-K128 WeakPolarHBondContact CD-O 3.38Å; R105-K128 WeakPolarHBondContact CG-O 3.37Å; R105-K128 WeakPolarHBondContact O-CB 3.39Å; R105-K128 WeakPolarHBondContact O-CD 3.41Å; G106-K128 PolarHBondContact O-N 3.13Å; C107-K128 WeakPolarHBondContact O-CE 3.04Å; C107-K128 WeakPolarHBondContact O-CG 3.37Å; V108-K128 HydrophobicContact CG2-CG 4.23Å; K128-K130 VanDerWaalsContact C-N 3.26Å; K128-K130 PolarHBondContact O-N 2.03Å
129Q95.5Very high93.3Very high151 Ų15158.5 Ų58.571%0.70630%0.301SS*.SBendtrans-64-34.6178-169.1-178.79.900111.8R105 C127R105-Q129 PolarHBondContact NH1-O 2.85Å; C127-Q129 PolarHBondContact O-N 3.09Å
130K95.9Very high93.9Very high71 Ų7159.4 Ų59.431%0.30930%0.295SS..SBendtrans-138.8143.5177.6-66.8-66.4-179.8179.20110.5K128 P137 D140K128-K130 VanDerWaalsContact C-N 3.26Å; K128-K130 PolarHBondContact O-N 2.03Å; K130-P137 HydrophobicContact CB-CB 4.14Å; K130-P137 HydrophobicContact CG-CB 4.06Å; K130-D140 IonicContact NZ-OD1 3.58Å; K130-D140 PolarHBondContact NZ-OD1 3.2Å; K130-D140 VanDerWaalsContact NZ-OD1 3.12Å; K130-D140 IonicContact NZ-OD2 3.31Å; K130-D140 PolarHBondContact NZ-OD2 3.49Å
131A95Very high94.4Very high1 Ų160.4 Ų60.41%0.00830%0.3CS..  trans-68151.3158.900000108.7I103 V138 A143I103-A131 HydrophobicContact CG2-CB 4.05Å; A131-V138 HydrophobicContact CB-CB 4.05Å; A131-V138 HydrophobicContact CB-CG2 4.22Å; A131-V138 PolarHBondContact O-N 3.33Å; A131-A143 HydrophobicContact CB-CB 4.08Å
132L94.2Very high94.7Very high80 Ų8055.4 Ų55.442%0.41928%0.278SS..EExtended strand (participates in β ladder)trans-127.8134.8-175.3-64.2177.7000111.3H136L132-H136 VanDerWaalsContact CA-O 3.3Å; L132-H136 WeakPolarHBondContact CA-O 3.3Å
133C94.1Very high94.9Very high0 Ų054.9 Ų54.90%028%0.275CS..EExtended strand (participates in β ladder)trans-107.9105.8161.31720000106.9D135 H136 V138 F173 C194 M205C133-D135 PolarHBondContact O-N 3.09Å; C133-H136 PolarHBondContact N-O 2.84Å; C133-H136 WeakPolarHBondContact O-CA 3.27Å; C133-H136 WeakPolarHBondContact O-CB 3.19Å; C133-H136 PolarHBondContact O-CD2 2.85Å; C133-H136 VanDerWaalsContact O-CG 3.28Å; C133-H136 PolarHBondContact O-N 2.72Å; C133-V138 HydrophobicContact CB-CG2 4.27Å; C133-F173 HydrophobicContact CB-CD2 4.11Å; C133-F173 HydrophobicContact CB-CE2 3.78Å; C133-C194 HydrophobicContact CB-CB 3.95Å; C133-C194 WeakPolarHBondContact CB-SG 3.39Å; C133-C194 WeakPolarHBondContact SG-CB 3.12Å; C133-C194 CovalentContact SG-SG 2.02Å; C133-C194 PolarHBondContact SG-SG 3.23Å; C133-M205 HydrophobicContact CB-CG 4.27Å; C133-M205 HydrophobicContact CB-SD 3.69Å
134Y92.5Very high94.9Very high42 Ų4255.1 Ų55.117%0.16528%0.277CS..THydrogen-bonded Turntrans55.3-122.2-163.9-54.9-73.2000111.6M32 H136 G192 P193 C194M32-Y134 HydrophobicContact CB-CE1 3.86Å; M32-Y134 HydrophobicContact CB-CE2 4.23Å; M32-Y134 VanDerWaalsContact CB-OH 3.32Å; M32-Y134 WeakPolarHBondContact CB-OH 3.14Å; M32-Y134 HydrophobicContact CG-CE1 4.33Å; M32-Y134 HydrophobicContact CG-CE2 3.86Å; M32-Y134 HydrophobicContact SD-CD2 4.32Å; M32-Y134 HydrophobicContact SD-CE2 4.19Å; Y134-H136 VanDerWaalsContact C-N 3.33Å; Y134-G192 WeakPolarHBondContact OH-CA 2.7Å; Y134-G192 PolarHBondContact OH-O 2.62Å; Y134-P193 PolarHBondContact OH-O 3.08Å; Y134-C194 HydrophobicContact CD2-CB 3.98Å; Y134-C194 HydrophobicContact CE2-CB 3.77Å
135D91.1Very high95Very high86 Ų8649.7 Ų49.746%0.4626%0.258SS..THydrogen-bonded Turntrans-94.213173.364.7-5.6000112.2C133 K179C133-D135 PolarHBondContact O-N 3.09Å; D135-K179 IonicContact OD1-NZ 2.83Å; D135-K179 PolarHBondContact OD1-NZ 3.04Å; D135-K179 IonicContact OD2-NZ 2.65Å; D135-K179 PolarHBondContact OD2-NZ 3.46Å
136H93.3Very high95.2Very high0 Ų046.1 Ų46.10%023%0.233CC..EExtended strand (participates in β ladder)trans-96.7121.2-176-48.6-26.8000112.5R63 L132 C133 Y134 V138 F173 E175 S207R63-H136 VanDerWaalsContact NH1-CA 3.32Å; R63-H136 VanDerWaalsContact NH1-CG 3.28Å; R63-H136 PolarHBondContact NH1-ND1 3.28Å; L132-H136 VanDerWaalsContact CA-O 3.3Å; L132-H136 WeakPolarHBondContact CA-O 3.3Å; C133-H136 PolarHBondContact N-O 2.84Å; C133-H136 WeakPolarHBondContact O-CA 3.27Å; C133-H136 WeakPolarHBondContact O-CB 3.19Å; C133-H136 PolarHBondContact O-CD2 2.85Å; C133-H136 VanDerWaalsContact O-CG 3.28Å; C133-H136 PolarHBondContact O-N 2.72Å; Y134-H136 VanDerWaalsContact C-N 3.33Å; H136-V138 PolarHBondContact O-N 3.49Å; H136-F173 HydrophobicContact CB-CD1 3.87Å; H136-F173 HydrophobicContact CB-CD2 4.08Å; H136-F173 HydrophobicContact CB-CE1 3.89Å; H136-F173 HydrophobicContact CB-CE2 4.11Å; H136-F173 HydrophobicContact CB-CG 3.96Å; H136-F173 HydrophobicContact CB-CZ 4Å; H136-F173 WeakPolarHBondContact CD2-CB 3.44Å; H136-F173 AromaticContact CD2-CD2 3.79Å; H136-F173 AromaticContact CD2-CG 3.48Å; H136-F173 VanDerWaalsContact CD2-CG 3.48Å; H136-F173 WeakPolarHBondContact CD2-CG 3.48Å; H136-F173 AromaticContact CG-CG 3.96Å; H136-E175 IonicContact CE1-OE1 3.12Å; H136-E175 PolarHBondContact CE1-OE1 3.11Å; H136-E175 IonicContact CE1-OE2 2.81Å; H136-E175 PolarHBondContact CE1-OE2 3.16Å; H136-E175 IonicContact ND1-OE2 3.37Å; H136-E175 IonicContact NE2-OE1 3.81Å; H136-E175 IonicContact NE2-OE2 2.66Å; H136-S207 PolarHBondContact CD2-OG 2.94Å; H136-S207 WeakPolarHBondContact NE2-CB 3.19Å; H136-S207 PolarHBondContact NE2-OG 3.49Å
137P96Very high95.2Very high63 Ų6340.8 Ų40.841%0.40921%0.209SC..EExtended strand (participates in β ladder)trans-68.5118.5173.628.5-32.5000110K130K130-P137 HydrophobicContact CB-CB 4.14Å; K130-P137 HydrophobicContact CG-CB 4.06Å
138V96.9Very high95.2Very high0 Ų042 Ų420%021%0.214CC..PPolyproline II helixtrans-71.1129174-177.90000108.5I103 A131 C133 H136 D140 F173 M205I103-V138 HydrophobicContact CB-CG1 4.39Å; I103-V138 HydrophobicContact CG1-CG1 4.28Å; I103-V138 HydrophobicContact CG2-CG2 4.41Å; A131-V138 HydrophobicContact CB-CB 4.05Å; A131-V138 HydrophobicContact CB-CG2 4.22Å; A131-V138 PolarHBondContact O-N 3.33Å; C133-V138 HydrophobicContact CB-CG2 4.27Å; H136-V138 PolarHBondContact O-N 3.49Å; V138-D140 PolarHBondContact O-N 3.26Å; V138-F173 HydrophobicContact CG2-CZ 4.44Å; V138-M205 HydrophobicContact CG1-CE 3.88Å; V138-M205 HydrophobicContact CG2-CE 4.25Å; V138-M205 HydrophobicContact CG2-SD 3.82Å
139P97.4Very high95.1Very high40 Ų4038.6 Ų38.626%0.2620%0.204SC..PPolyproline II helixtrans-53.3139.2173.1-28.435.6000111.7I61 Q141 Y142 A143I61-P139 HydrophobicContact CD1-CG 3.75Å; P139-Q141 HydrophobicContact CB-CG 4.09Å; P139-Q141 PolarHBondContact O-N 2.91Å; P139-Y142 HydrophobicContact CB-CD2 3.98Å; P139-Y142 HydrophobicContact CB-CE2 4.26Å; P139-Y142 HydrophobicContact CG-CD2 4.06Å; P139-Y142 HydrophobicContact CG-CE2 4.18Å; P139-Y142 PolarHBondContact O-N 3.05Å; P139-A143 PolarHBondContact O-N 3.37Å
140D97Very high94.6Very high68 Ų6834.5 Ų34.536%0.36420%0.203SC..G310 helixtrans-59.7-25.2-174.5-67.2-38.3000112.5R105 K130 V138 Y142 A143R105-D140 IonicContact CZ-OD1 2.78Å; R105-D140 VanDerWaalsContact CZ-OD1 3.31Å; R105-D140 IonicContact NH1-OD1 2.89Å; R105-D140 PolarHBondContact NH1-OD1 3.01Å; R105-D140 IonicContact NH2-OD1 2.88Å; R105-D140 PolarHBondContact NH2-OD1 2.88Å; K130-D140 IonicContact NZ-OD1 3.58Å; K130-D140 PolarHBondContact NZ-OD1 3.2Å; K130-D140 VanDerWaalsContact NZ-OD1 3.12Å; K130-D140 IonicContact NZ-OD2 3.31Å; K130-D140 PolarHBondContact NZ-OD2 3.49Å; V138-D140 PolarHBondContact O-N 3.26Å; D140-Y142 PolarHBondContact O-N 2.8Å; D140-A143 PolarHBondContact O-N 3.41Å; D140-A143 VanDerWaalsContact O-N 3.17Å
141Q96.8Very high93.9Very high96 Ų9632.1 Ų32.145%0.44920%0.198SC..G310 helixtrans-64.5-21.5177.170.9-174.113.500114.3P139 G162 P163 G164P139-Q141 HydrophobicContact CB-CG 4.09Å; P139-Q141 PolarHBondContact O-N 2.91Å; Q141-G162 CarbonylContact O-C 3.59Å; Q141-P163 HydrophobicContact CB-CG 3.89Å; Q141-P163 VanDerWaalsContact O-CD 3.29Å; Q141-P163 WeakPolarHBondContact O-CD 3.43Å; Q141-G164 PolarHBondContact O-N 3.2Å
142Y97.2Very high93.2Very high31 Ų3133.4 Ų33.412%0.12221%0.212CC..G310 helixtrans-105.7-2.6177.2-52.3-48.9000112.8I59 I61 L102 I103 P139 D140 F165I59-Y142 HydrophobicContact CD1-CE1 4.1Å; I59-Y142 HydrophobicContact CG2-CE2 4.08Å; I59-Y142 VanDerWaalsContact CG2-OH 3.23Å; I59-Y142 WeakPolarHBondContact CG2-OH 3.24Å; I61-Y142 HydrophobicContact CD1-CD2 4.49Å; I61-Y142 HydrophobicContact CD1-CE2 4.16Å; L102-Y142 CarbonylContact C-O 3.52Å; L102-Y142 WeakPolarHBondContact CA-O 3.37Å; I103-Y142 PolarHBondContact N-O 2.8Å; P139-Y142 HydrophobicContact CB-CD2 3.98Å; P139-Y142 HydrophobicContact CB-CE2 4.26Å; P139-Y142 HydrophobicContact CG-CD2 4.06Å; P139-Y142 HydrophobicContact CG-CE2 4.18Å; P139-Y142 PolarHBondContact O-N 3.05Å; D140-Y142 PolarHBondContact O-N 2.8Å; Y142-F165 HydrophobicContact CD1-CB 4.22Å; Y142-F165 HydrophobicContact CD1-CD1 4.06Å; Y142-F165 HydrophobicContact CE1-CB 4.38Å; Y142-F165 HydrophobicContact CG-CD1 4.37Å
143A97.1Very high92.7Very high0 Ų033.4 Ų33.40%023%0.231CC..BIsolated β-bridgetrans-98.8150.1-177.100000111I103 A131 P139 D140 G162I103-A143 CarbonylContact O-C 3.49Å; I103-A143 WeakPolarHBondContact O-CA 3.18Å; A131-A143 HydrophobicContact CB-CB 4.08Å; P139-A143 PolarHBondContact O-N 3.37Å; D140-A143 PolarHBondContact O-N 3.41Å; D140-A143 VanDerWaalsContact O-N 3.17Å; A143-G162 PolarHBondContact O-N 3.25Å
144S95.5Very high92.5Very high5 Ų539.3 Ų39.34%0.03526%0.262CS..  trans-67.8162.5170.172.80000111.3I103 R105 D161I103-S144 PolarHBondContact O-N 2.9Å; R105-S144 WeakPolarHBondContact CB-O 3.41Å; R105-S144 PolarHBondContact N-OG 3.33Å; R105-S144 PolarHBondContact NE-O 3.26Å; S144-D161 WeakPolarHBondContact CA-OD1 3.4Å
145G94.2Very high92.4Very high15 Ų1538.8 Ų38.816%0.15526%0.262CS..  trans-65.8177.1161.400000111.3Y159 Q160 D161G145-Y159 CarbonylContact C-O 3.56Å; G145-Y159 WeakPolarHBondContact CA-O 3.48Å; G145-Q160 VanDerWaalsContact CA-C 3.42Å; G145-Q160 WeakPolarHBondContact CA-O 3.48Å; G145-D161 PolarHBondContact N-OD1 3.23Å
146C95Very high92.5Very high12 Ų1242.6 Ų42.68%0.08127%0.27CS..EExtended strand (participates in β ladder)trans-157.2135.5176.4176.10000109.8R105 C123 C127 V158 Y159R105-C146 HydrophobicContact CB-CB 4.43Å; R105-C146 HydrophobicContact CG-CB 4.48Å; C123-C146 PolarHBondContact SG-SG 2.99Å; C127-C146 VanDerWaalsContact CA-SG 3.5Å; C127-C146 HydrophobicContact CB-CB 3.7Å; C127-C146 WeakPolarHBondContact CB-SG 3.29Å; C127-C146 WeakPolarHBondContact SG-CB 3.39Å; C127-C146 CovalentContact SG-SG 2.02Å; C127-C146 PolarHBondContact SG-SG 3.21Å; C146-V158 PolarHBondContact O-N 3.37Å; C146-Y159 HydrophobicContact CB-CD2 4.22Å; C146-Y159 PolarHBondContact N-O 3.18Å; C146-Y159 PolarHBondContact O-N 2.96Å; C146-Y159 VanDerWaalsContact O-N 3.1Å
147A94.7Very high92.5Very high4 Ų446.1 Ų46.13%0.03329%0.289CS..EExtended strand (participates in β ladder)trans-109.8151-179.900000111.3F122 C123 I155 R156 D157F122-A147 WeakPolarHBondContact CA-O 3.03Å; F122-A147 HydrophobicContact CB-CB 4.04Å; C123-A147 PolarHBondContact N-O 2.88Å; A147-I155 HydrophobicContact CB-CG2 3.79Å; A147-R156 CarbonylContact C-O 3.53Å; A147-R156 VanDerWaalsContact CA-O 3.23Å; A147-R156 WeakPolarHBondContact CA-O 3.44Å; A147-D157 WeakPolarHBondContact CB-OD1 3.3Å
148M94.8Very high92.5Very high29 Ų2945.9 Ų45.914%0.14329%0.286CS..EExtended strand (participates in β ladder)trans-128.4149174.8-60.6-177.9-23.300111.4C123 Q126 C127 I155 R156 V158C123-M148 HydrophobicContact CB-CG 4.29Å; C123-M148 CarbonylContact O-C 3.56Å; C123-M148 WeakPolarHBondContact O-CA 3.39Å; Q126-M148 VanDerWaalsContact CA-SD 3.53Å; C127-M148 HydrophobicContact CB-CG 4.45Å; C127-M148 HydrophobicContact CB-SD 4.34Å; C127-M148 PolarHBondContact N-SD 3.26Å; C127-M148 VanDerWaalsContact N-SD 3.39Å; C127-M148 WeakPolarHBondContact SG-CG 3.28Å; M148-I155 WeakPolarHBondContact O-CA 3.34Å; M148-R156 PolarHBondContact N-O 3.46Å; M148-R156 PolarHBondContact O-N 3.04Å; M148-V158 HydrophobicContact CB-CG2 3.97Å; M148-V158 HydrophobicContact CE-CG2 3.63Å; M148-V158 HydrophobicContact CG-CG2 3.53Å; M148-V158 HydrophobicContact SD-CG2 3.68Å
149G92.1Very high92.5Very high16 Ų1649.3 Ų49.317%0.16530%0.3CS..  trans167.2-179.3172.900000115.5F122 C123 D154F122-G149 WeakPolarHBondContact CD2-O 3.28Å; F122-G149 WeakPolarHBondContact CE2-O 3.35Å; C123-G149 PolarHBondContact O-N 2.75Å; G149-D154 VanDerWaalsContact CA-O 3.28Å; G149-D154 WeakPolarHBondContact CA-O 3.3Å
150G85.4Confident92.3Very high66 Ų6654 Ų5468%0.6832%0.318SS*.SBendtrans-87.6-7.417500000114.9
151G81.5Confident92.2Very high21 Ų2154.9 Ų54.922%0.21632%0.323CS..SBendtrans107.3159.7-171.900000112.5G153 D154G151-G153 PolarHBondContact O-N 3.21Å; G151-D154 PolarHBondContact O-N 3.3Å
152G81.5Confident92.2Very high28 Ų2851.1 Ų51.129%0.28931%0.309SS..G310 helixtrans61.5-129.3-178.300000112.9D115 D154D115-G152 WeakPolarHBondContact OD1-CA 3.11Å; D115-G152 PolarHBondContact OD1-N 3.04Å; G152-D154 PolarHBondContact O-N 2.95Å
153G83.2Confident92.1Very high80 Ų8053.5 Ų53.583%0.82533%0.329SS*.G310 helixtrans-70.5-12.8-177.300000115G151 I155G151-G153 PolarHBondContact O-N 3.21Å; G153-I155 VanDerWaalsContact C-N 3.27Å; G153-I155 PolarHBondContact O-N 3.03Å
154D88.6Confident91.9Very high124 Ų12454.1 Ų54.166%0.66334%0.335SS*.G310 helixtrans-86.43.8-176-65.7-20.8000113.2G149 G151 G152 R156G149-D154 VanDerWaalsContact CA-O 3.28Å; G149-D154 WeakPolarHBondContact CA-O 3.3Å; G151-D154 PolarHBondContact O-N 3.3Å; G152-D154 PolarHBondContact O-N 2.95Å; D154-R156 PolarHBondContact O-N 3.4Å
155I92.2Very high91.9Very high30 Ų3054 Ų5415%0.15433%0.334CS..  trans-82117.7179.5-58.4170.6000109.3D115 K120 F122 A147 M148 G153D115-I155 HydrophobicContact CB-CD1 3.55Å; K120-I155 HydrophobicContact CD-CG2 4.23Å; F122-I155 HydrophobicContact CB-CG2 4.05Å; F122-I155 HydrophobicContact CD1-CD1 3.66Å; F122-I155 HydrophobicContact CD1-CG1 4.2Å; F122-I155 HydrophobicContact CD2-CG1 4.45Å; F122-I155 HydrophobicContact CE1-CD1 3.84Å; F122-I155 HydrophobicContact CE1-CG1 4.44Å; F122-I155 HydrophobicContact CG-CD1 4.15Å; F122-I155 HydrophobicContact CG-CG1 4.2Å; F122-I155 HydrophobicContact CG-CG2 4.47Å; F122-I155 HydrophobicContact CZ-CD1 4.47Å; A147-I155 HydrophobicContact CB-CG2 3.79Å; M148-I155 WeakPolarHBondContact O-CA 3.34Å; G153-I155 VanDerWaalsContact C-N 3.27Å; G153-I155 PolarHBondContact O-N 3.03Å
156R93Very high91.9Very high166 Ų16654.4 Ų54.463%0.62634%0.336SS*.EExtended strand (participates in β ladder)trans-119.2140.9175.663.9177.2-176.9149-0.2111.6A147 M148 D154A147-R156 CarbonylContact C-O 3.53Å; A147-R156 VanDerWaalsContact CA-O 3.23Å; A147-R156 WeakPolarHBondContact CA-O 3.44Å; M148-R156 PolarHBondContact N-O 3.46Å; M148-R156 PolarHBondContact O-N 3.04Å; D154-R156 PolarHBondContact O-N 3.4Å
157D93Very high91.7Very high74 Ų7453.9 Ų53.940%0.39633%0.332SS..EExtended strand (participates in β ladder)trans-75.5127.7172-65.4-46.1000110.3K120 A147 Q160K120-D157 VanDerWaalsContact CE-OD1 3.26Å; K120-D157 WeakPolarHBondContact CE-OD1 3.46Å; K120-D157 IonicContact NZ-OD1 3.19Å; K120-D157 PolarHBondContact NZ-OD1 2.83Å; K120-D157 IonicContact NZ-OD2 2.69Å; K120-D157 PolarHBondContact NZ-OD2 2.8Å; A147-D157 WeakPolarHBondContact CB-OD1 3.3Å; D157-Q160 VanDerWaalsContact CB-NE2 3.31Å
158V95.6Very high91.7Very high59 Ų5954.2 Ų54.236%0.35833%0.334SS..EExtended strand (participates in β ladder)trans-99.2-39177.4-177.40000110.4C146 M148C146-V158 PolarHBondContact O-N 3.37Å; M148-V158 HydrophobicContact CB-CG2 3.97Å; M148-V158 HydrophobicContact CE-CG2 3.63Å; M148-V158 HydrophobicContact CG-CG2 3.53Å; M148-V158 HydrophobicContact SD-CG2 3.68Å
159Y96.4Very high91.7Very high71 Ų7154.3 Ų54.328%0.27833%0.333SS..EExtended strand (participates in β ladder)trans-124.6142.3172.5-60.6-83.5000108.7R105 C127 G145 C146R105-Y159 VanDerWaalsContact CD-CD2 3.5Å; C127-Y159 HydrophobicContact CB-CD2 3.85Å; C127-Y159 HydrophobicContact CB-CE2 3.73Å; G145-Y159 CarbonylContact C-O 3.56Å; G145-Y159 WeakPolarHBondContact CA-O 3.48Å; C146-Y159 HydrophobicContact CB-CD2 4.22Å; C146-Y159 PolarHBondContact N-O 3.18Å; C146-Y159 PolarHBondContact O-N 2.96Å; C146-Y159 VanDerWaalsContact O-N 3.1Å
160Q94.7Very high92Very high138 Ų13853.5 Ų53.565%0.64533%0.326SS*.PPolyproline II helixtrans-92.5158.8171.1-63.1-61.7-33.700110.1G145 D157 G162G145-Q160 VanDerWaalsContact CA-C 3.42Å; G145-Q160 WeakPolarHBondContact CA-O 3.48Å; D157-Q160 VanDerWaalsContact CB-NE2 3.31Å; Q160-G162 PolarHBondContact O-N 3.21Å
161D94.8Very high92.6Very high88 Ų8850.4 Ų50.447%0.47129%0.293SS..PPolyproline II helixtrans-59.4133172.1-79.3-8.4000110.3L102 S144 G145L102-D161 HydrophobicContact CD1-CB 3.92Å; S144-D161 WeakPolarHBondContact CA-OD1 3.4Å; G145-D161 PolarHBondContact N-OD1 3.23Å
162G96Very high93.4Very high16 Ų1649.4 Ų49.417%0.16528%0.283CS..PPolyproline II helixtrans-67.1168.8165.300000111.6L102 Q141 A143 Q160 G164L102-G162 WeakPolarHBondContact CD2-O 3.39Å; Q141-G162 CarbonylContact O-C 3.59Å; A143-G162 PolarHBondContact O-N 3.25Å; Q160-G162 PolarHBondContact O-N 3.21Å; G162-G164 PolarHBondContact O-N 2.04Å; G162-G164 VanDerWaalsContact O-N 3.1Å
163P94.3Very high94.2Very high82 Ų8248.1 Ų48.153%0.53227%0.27SS..  trans-60.7-15.5173.624.7-37.1000114.6K100 Q141K100-P163 WeakPolarHBondContact CD-O 3.39Å; K100-P163 PolarHBondContact NZ-O 3.18Å; Q141-P163 HydrophobicContact CB-CG 3.89Å; Q141-P163 VanDerWaalsContact O-CD 3.29Å; Q141-P163 WeakPolarHBondContact O-CD 3.43Å
164G94.6Very high94.9Very high12 Ų1244.3 Ų44.312%0.12423%0.23CC..  trans69.1-172.2-179.100000113.9L101 Q141 G162L101-G164 CarbonylContact O-C 3.56Å; L101-G164 WeakPolarHBondContact O-CA 3.46Å; Q141-G164 PolarHBondContact O-N 3.2Å; G162-G164 PolarHBondContact O-N 2.04Å; G162-G164 VanDerWaalsContact O-N 3.1Å
165F94.7Very high95.3Very high3 Ų338.5 Ų38.51%0.01320%0.199CC..BIsolated β-bridgetrans-127.6161.7176.356.9-83.6000111.6I59 K100 L101 I103 Y142 E169 V171 I204I59-F165 HydrophobicContact CD1-CB 3.69Å; K100-F165 WeakPolarHBondContact CA-O 3.05Å; L101-F165 HydrophobicContact CB-CD1 4.21Å; L101-F165 HydrophobicContact CB-CD2 3.89Å; L101-F165 HydrophobicContact CB-CE1 3.87Å; L101-F165 HydrophobicContact CB-CE2 3.55Å; L101-F165 HydrophobicContact CB-CG 4.21Å; L101-F165 HydrophobicContact CB-CZ 3.54Å; L101-F165 HydrophobicContact CD1-CD2 4.1Å; L101-F165 HydrophobicContact CD1-CE2 3.55Å; L101-F165 HydrophobicContact CD1-CZ 4.19Å; L101-F165 HydrophobicContact CG-CD2 4.49Å; L101-F165 HydrophobicContact CG-CE2 4.15Å; L101-F165 PolarHBondContact N-O 2.89Å; L101-F165 VanDerWaalsContact O-CD1 3.32Å; L101-F165 WeakPolarHBondContact O-CD1 3.25Å; L101-F165 PolarHBondContact O-N 3.33Å; I103-F165 HydrophobicContact CD1-CE1 4Å; I103-F165 HydrophobicContact CD1-CZ 4.05Å; I103-F165 HydrophobicContact CG1-CE1 4.33Å; Y142-F165 HydrophobicContact CD1-CB 4.22Å; Y142-F165 HydrophobicContact CD1-CD1 4.06Å; Y142-F165 HydrophobicContact CE1-CB 4.38Å; Y142-F165 HydrophobicContact CG-CD1 4.37Å; F165-E169 HydrophobicContact CB-CB 4.32Å; F165-E169 HydrophobicContact CD2-CB 4.1Å; F165-V171 HydrophobicContact CD1-CG2 4.01Å; F165-V171 HydrophobicContact CD2-CG2 4.31Å; F165-V171 HydrophobicContact CE1-CG2 4.11Å; F165-V171 HydrophobicContact CE2-CG2 4.37Å; F165-V171 HydrophobicContact CG-CG2 4.12Å; F165-V171 HydrophobicContact CZ-CG2 4.28Å; F165-I204 HydrophobicContact CE2-CB 4.22Å; F165-I204 HydrophobicContact CZ-CB 4.28Å; F165-I204 HydrophobicContact CZ-CD1 4.14Å; F165-I204 HydrophobicContact CZ-CG1 4.42Å
166A93.3Very high95.5Very high23 Ų2337.4 Ų37.419%0.1919%0.194CC..  trans-71.4156-174.800000112.2N168 E169A166-N168 WeakPolarHBondContact CB-OD1 3.04Å; A166-N168 PolarHBondContact O-N 2.9Å; A166-N168 VanDerWaalsContact O-N 3.16Å; A166-E169 HydrophobicContact CB-CB 4.35Å; A166-E169 HydrophobicContact CB-CG 3.93Å; A166-E169 WeakPolarHBondContact CB-OE2 3.41Å; A166-E169 PolarHBondContact N-OE2 3.37Å; A166-E169 WeakPolarHBondContact O-CB 3.25Å; A166-E169 PolarHBondContact O-N 3.44Å
167P92.3Very high95.6Very high2 Ų232.3 Ų32.31%0.01318%0.177CC..THydrogen-bonded Turntrans-56.5-31.1179-29.134.1000114.4I46 Y51 P96 P97 R99 R202I46-P167 HydrophobicContact CD1-CG 3.58Å; Y51-P167 HydrophobicContact CE2-CG 4.32Å; P96-P167 HydrophobicContact CB-CB 3.44Å; P96-P167 VanDerWaalsContact CB-CB 3.44Å; P96-P167 HydrophobicContact CB-CG 4.46Å; P97-P167 HydrophobicContact CG-CB 4.04Å; P97-P167 HydrophobicContact CG-CG 4.17Å; P97-P167 WeakPolarHBondContact O-CG 2.99Å; R99-P167 WeakPolarHBondContact O-CG 3.34Å; P167-R202 PolarHBondContact O-NH2 3.33Å
168N94Very high95.6Very high11 Ų1132.9 Ų32.96%0.05918%0.181CC..THydrogen-bonded Turntrans-90.7-4.4178.368.4-50.1000113.6R55 L56 K57 V93 A166R55-N168 WeakPolarHBondContact O-CB 3.43Å; R55-N168 PolarHBondContact O-ND2 3.49Å; L56-N168 WeakPolarHBondContact CA-O 3.26Å; K57-N168 PolarHBondContact N-O 2.94Å; V93-N168 HydrophobicContact CG2-CB 4.28Å; A166-N168 WeakPolarHBondContact CB-OD1 3.04Å; A166-N168 PolarHBondContact O-N 2.9Å; A166-N168 VanDerWaalsContact O-N 3.16Å
169E95.7Very high95.3Very high30 Ų3032.4 Ų32.414%0.1417%0.174CC..EExtended strand (participates in β ladder)trans-86.2146.4178.6-71.6174.7150.500111.4K57 I59 F165 A166K57-E169 HydrophobicContact CB-CG 4.17Å; K57-E169 HydrophobicContact CD-CG 4.2Å; K57-E169 HydrophobicContact CG-CG 4.44Å; K57-E169 IonicContact NZ-OE1 3.31Å; K57-E169 PolarHBondContact NZ-OE1 3.45Å; K57-E169 CarbonylContact O-C 3.49Å; K57-E169 WeakPolarHBondContact O-CA 3.43Å; I59-E169 HydrophobicContact CD1-CB 4.01Å; I59-E169 HydrophobicContact CD1-CG 4.31Å; I59-E169 HydrophobicContact CG1-CB 4.29Å; I59-E169 HydrophobicContact CG1-CG 4.42Å; F165-E169 HydrophobicContact CB-CB 4.32Å; F165-E169 HydrophobicContact CD2-CB 4.1Å; A166-E169 HydrophobicContact CB-CB 4.35Å; A166-E169 HydrophobicContact CB-CG 3.93Å; A166-E169 WeakPolarHBondContact CB-OE2 3.41Å; A166-E169 PolarHBondContact N-OE2 3.37Å; A166-E169 WeakPolarHBondContact O-CB 3.25Å; A166-E169 PolarHBondContact O-N 3.44Å
170Y97.6Very high94.8Very high0 Ų035.9 Ų35.90%019%0.193CC..EExtended strand (participates in β ladder)trans-128.2125.2175.1-177.2-75.1000108.7K57 F58 I59 L172 P203 M205 G206 A236 L237K57-Y170 PolarHBondContact O-N 2.95Å; F58-Y170 CarbonylContact C-O 3.58Å; F58-Y170 WeakPolarHBondContact CA-O 3.27Å; F58-Y170 AromaticContact CD1-CD1 3.65Å; F58-Y170 HydrophobicContact CD1-CD1 3.65Å; F58-Y170 HydrophobicContact CD1-CG 4.2Å; F58-Y170 AromaticContact CE1-CD1 3.56Å; F58-Y170 HydrophobicContact CE1-CD1 3.56Å; F58-Y170 HydrophobicContact CE1-CE1 4.16Å; F58-Y170 HydrophobicContact CE1-CG 4.01Å; I59-Y170 PolarHBondContact N-O 2.76Å; Y170-L172 HydrophobicContact CD1-CB 4.23Å; Y170-L172 HydrophobicContact CE1-CB 4.17Å; Y170-L172 HydrophobicContact CE1-CD1 4.13Å; Y170-P203 WeakPolarHBondContact CD2-O 3.4Å; Y170-P203 HydrophobicContact CE2-CB 3.96Å; Y170-M205 VanDerWaalsContact OH-C 3.25Å; Y170-M205 PolarHBondContact OH-O 3.45Å; Y170-G206 VanDerWaalsContact OH-CA 3.24Å; Y170-G206 WeakPolarHBondContact OH-CA 3.36Å; Y170-G206 PolarHBondContact OH-N 2.62Å; Y170-G206 VanDerWaalsContact OH-N 3.11Å; Y170-A236 VanDerWaalsContact OH-C 3.25Å; Y170-A236 WeakPolarHBondContact OH-CB 3.44Å; Y170-A236 PolarHBondContact OH-O 3.22Å; Y170-L237 HydrophobicContact CD2-CD2 4.04Å; Y170-L237 HydrophobicContact CE2-CD2 4.12Å
171V98.1Very high94.4Very high0 Ų029.5 Ų29.50%016%0.163CC..EExtended strand (participates in β ladder)trans-89.6123.1179.5-175.70000110I59 I61 F165 I204 M205 G206I59-V171 HydrophobicContact CB-CG2 4.16Å; I59-V171 HydrophobicContact CD1-CG2 4.23Å; I59-V171 HydrophobicContact CG2-CG1 4.45Å; I59-V171 HydrophobicContact CG2-CG2 4.42Å; I59-V171 WeakPolarHBondContact O-CA 3.48Å; I61-V171 HydrophobicContact CD1-CG1 3.67Å; I61-V171 HydrophobicContact CG1-CG1 4.34Å; F165-V171 HydrophobicContact CD1-CG2 4.01Å; F165-V171 HydrophobicContact CD2-CG2 4.31Å; F165-V171 HydrophobicContact CE1-CG2 4.11Å; F165-V171 HydrophobicContact CE2-CG2 4.37Å; F165-V171 HydrophobicContact CG-CG2 4.12Å; F165-V171 HydrophobicContact CZ-CG2 4.28Å; V171-I204 PolarHBondContact N-O 3.44Å; V171-I204 VanDerWaalsContact N-O 3.07Å; V171-M205 HydrophobicContact CB-CB 4.44Å; V171-M205 HydrophobicContact CB-CE 3.55Å; V171-M205 HydrophobicContact CB-CG 3.96Å; V171-M205 HydrophobicContact CG1-CE 3.7Å; V171-M205 HydrophobicContact CG1-CG 4.32Å; V171-M205 HydrophobicContact CG2-CE 3.89Å; V171-M205 WeakPolarHBondContact O-CA 3.32Å; V171-M205 WeakPolarHBondContact O-CG 3.39Å; V171-G206 PolarHBondContact O-N 3.2Å
172L98.5Very high94.2Very high0 Ų025.7 Ų25.70%014%0.143CC..EExtended strand (participates in β ladder)trans-121.1123-178.7-177.974.2000110.7F58 I59 I61 L84 Y170 V174 I208 L233 A236F58-L172 HydrophobicContact CD1-CB 4.11Å; F58-L172 HydrophobicContact CD1-CD2 4.46Å; I59-L172 PolarHBondContact O-N 2.78Å; I61-L172 PolarHBondContact N-O 3.01Å; L84-L172 HydrophobicContact CD2-CD2 3.65Å; Y170-L172 HydrophobicContact CD1-CB 4.23Å; Y170-L172 HydrophobicContact CE1-CB 4.17Å; Y170-L172 HydrophobicContact CE1-CD1 4.13Å; L172-V174 HydrophobicContact CD2-CG2 3.81Å; L172-V174 HydrophobicContact CG-CG2 4.08Å; L172-I208 HydrophobicContact CD1-CG2 4.1Å; L172-I208 HydrophobicContact CD2-CG2 4.03Å; L172-I208 HydrophobicContact CG-CG2 4.19Å; L172-L233 HydrophobicContact CD1-CD2 4.04Å; L172-L233 HydrophobicContact CD2-CD2 3.47Å; L172-L233 VanDerWaalsContact CD2-CD2 3.47Å; L172-L233 HydrophobicContact CG-CD2 4.41Å; L172-A236 HydrophobicContact CD1-CB 4.4Å
173F98.1Very high93.8Very high2 Ų230.2 Ų30.21%0.00916%0.164CC..EExtended strand (participates in β ladder)trans-82.9132.1164.6-68-86.3000110.1I61 R63 C133 H136 V138 M205 G206 S207 I208I61-F173 HydrophobicContact CB-CD1 3.84Å; I61-F173 HydrophobicContact CB-CE1 3.98Å; I61-F173 HydrophobicContact CD1-CD1 4.31Å; I61-F173 HydrophobicContact CD1-CE1 3.68Å; I61-F173 HydrophobicContact CD1-CE2 4.45Å; I61-F173 HydrophobicContact CD1-CZ 3.77Å; I61-F173 HydrophobicContact CG1-CE1 4.45Å; I61-F173 HydrophobicContact CG2-CD1 3.82Å; I61-F173 HydrophobicContact CG2-CE1 3.77Å; I61-F173 WeakPolarHBondContact O-CA 3.43Å; R63-F173 HydrophobicContact CG-CD1 4.49Å; C133-F173 HydrophobicContact CB-CD2 4.11Å; C133-F173 HydrophobicContact CB-CE2 3.78Å; H136-F173 HydrophobicContact CB-CD1 3.87Å; H136-F173 HydrophobicContact CB-CD2 4.08Å; H136-F173 HydrophobicContact CB-CE1 3.89Å; H136-F173 HydrophobicContact CB-CE2 4.11Å; H136-F173 HydrophobicContact CB-CG 3.96Å; H136-F173 HydrophobicContact CB-CZ 4Å; H136-F173 WeakPolarHBondContact CD2-CB 3.44Å; H136-F173 AromaticContact CD2-CD2 3.79Å; H136-F173 AromaticContact CD2-CG 3.48Å; H136-F173 VanDerWaalsContact CD2-CG 3.48Å; H136-F173 WeakPolarHBondContact CD2-CG 3.48Å; H136-F173 AromaticContact CG-CG 3.96Å; V138-F173 HydrophobicContact CG2-CZ 4.44Å; F173-M205 HydrophobicContact CE2-CG 4.32Å; F173-M205 HydrophobicContact CE2-SD 3.91Å; F173-G206 PolarHBondContact N-O 3.07Å; F173-S207 WeakPolarHBondContact O-CA 3.43Å; F173-I208 PolarHBondContact O-N 3.42Å
174V98.3Very high93.2Very high0 Ų029 Ų290%016%0.157CC..EExtended strand (participates in β ladder)trans-119.4118.8175.5-177.30000108.2V60 I61 Y62 R63 I66 V80 L172 I208 F210V60-V174 HydrophobicContact CG1-CB 4.42Å; V60-V174 HydrophobicContact CG1-CG2 3.54Å; I61-V174 PolarHBondContact O-N 2.87Å; Y62-V174 HydrophobicContact CD1-CB 3.79Å; Y62-V174 HydrophobicContact CD1-CG1 3.95Å; Y62-V174 HydrophobicContact CD1-CG2 4.41Å; Y62-V174 HydrophobicContact CE1-CB 4Å; Y62-V174 HydrophobicContact CE1-CG1 3.97Å; Y62-V174 HydrophobicContact CE1-CG2 4.21Å; R63-V174 PolarHBondContact N-O 2.76Å; I66-V174 HydrophobicContact CD1-CG1 3.75Å; I66-V174 WeakPolarHBondContact CG2-O 3.45Å; V80-V174 HydrophobicContact CG1-CG2 4.34Å; V80-V174 HydrophobicContact CG2-CG1 4.45Å; L172-V174 HydrophobicContact CD2-CG2 3.81Å; L172-V174 HydrophobicContact CG-CG2 4.08Å; V174-I208 HydrophobicContact CB-CG2 4.24Å; V174-I208 HydrophobicContact CG1-CG2 4.22Å; V174-I208 HydrophobicContact CG2-CG2 3.78Å; V174-F210 HydrophobicContact CG1-CD2 4.24Å; V174-F210 HydrophobicContact CG1-CE2 4.04Å
175E96.8Very high92.7Very high1 Ų130.1 Ų30.11%0.00517%0.169CC..EExtended strand (participates in β ladder)trans-131.2168.1-179.754.9171.2-170.600113R63 H136 K179 I208 N209 F210R63-E175 HydrophobicContact CB-CB 3.82Å; R63-E175 HydrophobicContact CG-CB 3.93Å; H136-E175 IonicContact CE1-OE1 3.12Å; H136-E175 PolarHBondContact CE1-OE1 3.11Å; H136-E175 IonicContact CE1-OE2 2.81Å; H136-E175 PolarHBondContact CE1-OE2 3.16Å; H136-E175 IonicContact ND1-OE2 3.37Å; H136-E175 IonicContact NE2-OE1 3.81Å; H136-E175 IonicContact NE2-OE2 2.66Å; E175-K179 VanDerWaalsContact CD-NZ 3.32Å; E175-K179 IonicContact OE1-NZ 2.62Å; E175-K179 PolarHBondContact OE1-NZ 2.83Å; E175-K179 IonicContact OE2-NZ 3.46Å; E175-K179 PolarHBondContact OE2-NZ 2.83Å; E175-I208 PolarHBondContact N-O 2.76Å; E175-N209 HydrophobicContact CG-CB 3.8Å; E175-N209 WeakPolarHBondContact CG-OD1 3.35Å; E175-N209 WeakPolarHBondContact O-CA 3.23Å; E175-F210 PolarHBondContact O-N 3.49Å
176S96.5Very high92.2Very high8 Ų831.6 Ų31.66%0.05618%0.181CC..  trans-142.287.4173.6-177.80000109F210 P212 M215S176-F210 WeakPolarHBondContact CA-O 3.42Å; S176-F210 PolarHBondContact OG-O 2.62Å; S176-F210 VanDerWaalsContact OG-O 3.11Å; S176-P212 WeakPolarHBondContact OG-CA 3.35Å; S176-P212 WeakPolarHBondContact OG-CG 3.46Å; S176-M215 PolarHBondContact OG-SD 3.48Å
177E94.2Very high92Very high58 Ų5830.5 Ų30.527%0.27117%0.172SC..  trans-128.8145.1-179.1-64.7-172.8-167.400110.5S65 K179 N209S65-E177 VanDerWaalsContact CB-OE1 3.26Å; S65-E177 WeakPolarHBondContact CB-OE1 3.37Å; S65-E177 WeakPolarHBondContact OG-CG 3.12Å; S65-E177 PolarHBondContact OG-OE1 3.41Å; S65-E177 VanDerWaalsContact OG-OE1 3.06Å; E177-K179 HydrophobicContact CB-CD 4.38Å; E177-K179 HydrophobicContact CB-CG 3.91Å; E177-K179 PolarHBondContact O-N 2.94Å; E177-K179 WeakPolarHBondContact OE2-CE 3.19Å; E177-K179 IonicContact OE2-NZ 3.12Å; E177-K179 PolarHBondContact OE2-NZ 3.29Å; E177-N209 PolarHBondContact N-OD1 3.08Å; E177-N209 PolarHBondContact O-ND2 3.38Å; E177-N209 PolarHBondContact O-OD1 3.42Å
178N93.1Very high92Very high87 Ų8730.7 Ų30.747%0.46517%0.173SC..  trans-85.364.3178-167.138.7000110.8C182 P212N178-C182 VanDerWaalsContact OD1-CB 3.26Å; N178-C182 WeakPolarHBondContact OD1-CB 3.24Å; N178-P212 HydrophobicContact CB-CG 4.47Å
179K90.3Very high92Very high49 Ų4930.1 Ų30.121%0.21317%0.17CC..  trans-88-175.5177.3-53.2179.7-177.3168.20111.3D135 E175 E177 G181 C182 L183 Y190D135-K179 IonicContact OD1-NZ 2.83Å; D135-K179 PolarHBondContact OD1-NZ 3.04Å; D135-K179 IonicContact OD2-NZ 2.65Å; D135-K179 PolarHBondContact OD2-NZ 3.46Å; E175-K179 VanDerWaalsContact CD-NZ 3.32Å; E175-K179 IonicContact OE1-NZ 2.62Å; E175-K179 PolarHBondContact OE1-NZ 2.83Å; E175-K179 IonicContact OE2-NZ 3.46Å; E175-K179 PolarHBondContact OE2-NZ 2.83Å; E177-K179 HydrophobicContact CB-CD 4.38Å; E177-K179 HydrophobicContact CB-CG 3.91Å; E177-K179 PolarHBondContact O-N 2.94Å; E177-K179 WeakPolarHBondContact OE2-CE 3.19Å; E177-K179 IonicContact OE2-NZ 3.12Å; E177-K179 PolarHBondContact OE2-NZ 3.29Å; K179-G181 PolarHBondContact O-N 3.27Å; K179-G181 VanDerWaalsContact O-N 3.08Å; K179-C182 WeakPolarHBondContact O-CB 3.48Å; K179-C182 PolarHBondContact O-N 2.9Å; K179-L183 WeakPolarHBondContact O-CG 3.49Å; K179-L183 PolarHBondContact O-N 3.38Å; K179-Y190 WeakPolarHBondContact CB-OH 3.44Å
180Q85.9Confident92Very high144 Ų14428.9 Ų28.967%0.67316%0.164SC*.G310 helixtrans-46.5-42.4-174.3-169.6174.5-3.900114.1C182 L183Q180-C182 PolarHBondContact O-N 3Å; Q180-L183 PolarHBondContact O-N 2.68Å
181G84.6Confident91.9Very high3 Ų328.9 Ų28.93%0.03116%0.164CC..G310 helixtrans-64.1-24.2179.600000114.5Q30 K179 T187Q30-G181 VanDerWaalsContact OE1-CA 3.3Å; Q30-G181 PolarHBondContact OE1-O 2.83Å; K179-G181 PolarHBondContact O-N 3.27Å; K179-G181 VanDerWaalsContact O-N 3.08Å; G181-T187 WeakPolarHBondContact O-CB 3.44Å; G181-T187 WeakPolarHBondContact O-CG2 3.35Å; G181-T187 PolarHBondContact O-OG1 2.91Å
182C90.8Very high91.8Very high8 Ų828.9 Ų28.95%0.05416%0.164CC..G310 helixtrans-91.9-14.8179.4-64.10000114.1N178 K179 Q180 S184 G185 N209 C211N178-C182 VanDerWaalsContact OD1-CB 3.26Å; N178-C182 WeakPolarHBondContact OD1-CB 3.24Å; K179-C182 WeakPolarHBondContact O-CB 3.48Å; K179-C182 PolarHBondContact O-N 2.9Å; Q180-C182 PolarHBondContact O-N 3Å; C182-S184 PolarHBondContact O-N 2.76Å; C182-G185 PolarHBondContact O-N 2.88Å; C182-G185 VanDerWaalsContact O-N 3.07Å; C182-N209 PolarHBondContact SG-ND2 3.31Å; C182-C211 WeakPolarHBondContact CA-SG 3.48Å; C182-C211 HydrophobicContact CB-CB 3.79Å; C182-C211 WeakPolarHBondContact CB-SG 3.46Å; C182-C211 WeakPolarHBondContact SG-CA 3.31Å; C182-C211 WeakPolarHBondContact SG-CB 3.49Å; C182-C211 CovalentContact SG-SG 2.04Å; C182-C211 PolarHBondContact SG-SG 3.29Å
183L87.9Confident91.7Very high112 Ų11228.9 Ų28.959%0.58616%0.164SC*.THydrogen-bonded Turntrans-66.8-22.1-170.4-59.8-177000113.7K179 Q180 G185K179-L183 WeakPolarHBondContact O-CG 3.49Å; K179-L183 PolarHBondContact O-N 3.38Å; Q180-L183 PolarHBondContact O-N 2.68Å; L183-G185 PolarHBondContact O-N 2.79Å
184S82.8Confident91.6Very high56 Ų5628.8 Ų28.839%0.39216%0.164SC..THydrogen-bonded Turntrans-66.7-23.4175.570.30000112.9C182 A186 T187C182-S184 PolarHBondContact O-N 2.76Å; S184-A186 PolarHBondContact O-N 3.01Å; S184-A186 VanDerWaalsContact O-N 3.16Å; S184-A186 PolarHBondContact OG-N 2.89Å; S184-A186 VanDerWaalsContact OG-N 3.09Å; S184-T187 PolarHBondContact OG-OG1 2.96Å
185G83.6Confident91.5Very high36 Ų3629 Ų2937%0.37116%0.164SC..SBendtrans69.3-2.2-169.700000114.8C182 L183 K214C182-G185 PolarHBondContact O-N 2.88Å; C182-G185 VanDerWaalsContact O-N 3.07Å; L183-G185 PolarHBondContact O-N 2.79Å; G185-K214 WeakPolarHBondContact O-CE 3.39Å; G185-K214 PolarHBondContact O-NZ 3.27Å
186A85Confident91.4Very high33 Ų3328.9 Ų28.927%0.27316%0.164SC..  trans-103.6-1.6-179.600000113.4Y27 I28 S184Y27-A186 CarbonylContact C-O 3.59Å; Y27-A186 WeakPolarHBondContact CA-O 3.43Å; Y27-A186 WeakPolarHBondContact CB-O 3.32Å; Y27-A186 VanDerWaalsContact CD1-O 3.32Å; Y27-A186 WeakPolarHBondContact CD1-O 3Å; I28-A186 HydrophobicContact CD1-CB 4.35Å; I28-A186 PolarHBondContact N-O 2.79Å; S184-A186 PolarHBondContact O-N 3.01Å; S184-A186 VanDerWaalsContact O-N 3.16Å; S184-A186 PolarHBondContact OG-N 2.89Å; S184-A186 VanDerWaalsContact OG-N 3.09Å
187T89.1Confident91.3Very high1 Ų128.6 Ų28.61%0.00616%0.162CC..  trans-102.8138178.5-47.20000109.9Q30 G181 S184 A189 Y190 C211Q30-T187 HydrophobicContact CB-CG2 4.12Å; Q30-T187 HydrophobicContact CG-CG2 4.18Å; G181-T187 WeakPolarHBondContact O-CB 3.44Å; G181-T187 WeakPolarHBondContact O-CG2 3.35Å; G181-T187 PolarHBondContact O-OG1 2.91Å; S184-T187 PolarHBondContact OG-OG1 2.96Å; T187-A189 WeakPolarHBondContact CG2-O 3.43Å; T187-Y190 HydrophobicContact CG2-CD1 4.33Å; T187-C211 PolarHBondContact O-SG 2.86Å
188L91.6Very high91.2Very high5 Ų526.9 Ų26.93%0.02616%0.156CC..SBendtrans-95.2-42.4176.1-67.8169.2000112.1Y27 C211 K214 M224 L225 T228Y27-L188 HydrophobicContact CD1-CD1 4.05Å; Y27-L188 HydrophobicContact CD1-CD2 3.4Å; Y27-L188 VanDerWaalsContact CD1-CD2 3.4Å; Y27-L188 HydrophobicContact CD1-CG 3.37Å; Y27-L188 HydrophobicContact CD2-CD1 4.06Å; Y27-L188 HydrophobicContact CD2-CD2 4.4Å; Y27-L188 HydrophobicContact CD2-CG 4.28Å; Y27-L188 HydrophobicContact CE1-CD2 3.36Å; Y27-L188 HydrophobicContact CE1-CG 3.92Å; Y27-L188 HydrophobicContact CE2-CD2 4.48Å; Y27-L188 HydrophobicContact CG-CD1 3.67Å; Y27-L188 HydrophobicContact CG-CD2 3.9Å; Y27-L188 HydrophobicContact CG-CG 3.53Å; L188-C211 WeakPolarHBondContact O-CB 3.12Å; L188-C211 PolarHBondContact O-N 3.21Å; L188-K214 HydrophobicContact CD2-CB 3.73Å; L188-K214 HydrophobicContact CD2-CD 4.42Å; L188-K214 HydrophobicContact CD2-CG 4.1Å; L188-M224 HydrophobicContact CD1-CE 3.28Å; L188-M224 HydrophobicContact CD1-CG 3.89Å; L188-M224 HydrophobicContact CD1-SD 3.43Å; L188-M224 WeakPolarHBondContact CD1-SD 3.46Å; L188-M224 HydrophobicContact CD2-CE 3.73Å; L188-M224 HydrophobicContact CG-CE 4.13Å; L188-L225 HydrophobicContact CB-CD2 4.28Å; L188-L225 HydrophobicContact CD2-CD2 4.49Å; L188-T228 HydrophobicContact CB-CG2 3.89Å; L188-T228 HydrophobicContact CD1-CG2 4.34Å; L188-T228 VanDerWaalsContact CD1-OG1 3.31Å; L188-T228 WeakPolarHBondContact CD1-OG1 3.17Å
189A94.4Very high91.1Very high0 Ų026.4 Ų26.40%016%0.156CC..EExtended strand (participates in β ladder)trans-155.4168.3176.900000108.4T187 N209 F210 T228 E232T187-A189 WeakPolarHBondContact CG2-O 3.43Å; A189-N209 CarbonylContact C-O 3.49Å; A189-N209 WeakPolarHBondContact CA-O 2.97Å; A189-N209 WeakPolarHBondContact CB-O 2.97Å; A189-F210 HydrophobicContact CB-CD1 3.66Å; A189-F210 HydrophobicContact CB-CE1 4.01Å; A189-F210 HydrophobicContact CB-CG 4.28Å; A189-T228 HydrophobicContact CB-CG2 3.94Å; A189-E232 HydrophobicContact CB-CG 3.81Å
190Y94.9Very high91.2Very high3 Ų325.8 Ų25.81%0.01216%0.156CC..EExtended strand (participates in β ladder)trans-150150.517056.7-91.8000109.3Q30 M32 K179 T187 N209 E232Q30-Y190 VanDerWaalsContact O-CA 3.24Å; Q30-Y190 WeakPolarHBondContact O-CA 3.38Å; Q30-Y190 WeakPolarHBondContact O-CB 3.43Å; M32-Y190 HydrophobicContact CE-CD2 3.96Å; M32-Y190 HydrophobicContact CE-CE2 3.7Å; M32-Y190 HydrophobicContact CG-CD2 4.06Å; M32-Y190 HydrophobicContact CG-CE2 4.42Å; M32-Y190 HydrophobicContact SD-CD2 3.75Å; M32-Y190 HydrophobicContact SD-CE2 3.5Å; M32-Y190 WeakPolarHBondContact SD-CE2 3.36Å; K179-Y190 WeakPolarHBondContact CB-OH 3.44Å; T187-Y190 HydrophobicContact CG2-CD1 4.33Å; Y190-N209 HydrophobicContact CD1-CB 4.45Å; Y190-N209 HydrophobicContact CD2-CB 4.24Å; Y190-N209 HydrophobicContact CE1-CB 3.89Å; Y190-N209 WeakPolarHBondContact CE1-ND2 3.05Å; Y190-N209 HydrophobicContact CE2-CB 3.64Å; Y190-N209 VanDerWaalsContact CZ-CB 3.42Å; Y190-N209 PolarHBondContact N-O 3.28Å; Y190-N209 PolarHBondContact O-N 2.84Å; Y190-N209 WeakPolarHBondContact OH-CB 3.29Å; Y190-N209 VanDerWaalsContact OH-CG 3.22Å; Y190-N209 PolarHBondContact OH-ND2 3.11Å; Y190-E232 VanDerWaalsContact C-OE2 3.29Å; Y190-E232 WeakPolarHBondContact CA-OE2 3.35Å
191A95.7Very high91.7Very high0 Ų018.9 Ų18.90%012%0.124CC..EExtended strand (participates in β ladder)trans-146.8171.1-179.900000113.4I31 M32 S207 I208 E232 A236I31-A191 WeakPolarHBondContact CA-O 3.39Å; M32-A191 VanDerWaalsContact CG-C 3.49Å; M32-A191 PolarHBondContact N-O 3.22Å; A191-S207 WeakPolarHBondContact CA-O 3.13Å; A191-S207 WeakPolarHBondContact CB-O 3.36Å; A191-I208 HydrophobicContact CB-CB 3.91Å; A191-I208 HydrophobicContact CB-CG1 4.07Å; A191-E232 HydrophobicContact CB-CB 3.66Å; A191-E232 HydrophobicContact CB-CG 4.48Å; A191-E232 WeakPolarHBondContact CB-O 3.22Å; A191-E232 PolarHBondContact N-OE2 3.39Å; A191-A236 HydrophobicContact CB-CB 4.37Å
192G95.4Very high92.2Very high0 Ų018.9 Ų18.90%012%0.123CC..EExtended strand (participates in β ladder)trans-177.4161.6174.800000113.2Y134 G206 S207Y134-G192 WeakPolarHBondContact OH-CA 2.7Å; Y134-G192 PolarHBondContact OH-O 2.62Å; G192-G206 WeakPolarHBondContact O-CA 3.13Å; G192-S207 PolarHBondContact N-O 2.83Å; G192-S207 PolarHBondContact O-N 2.78Å
193P96.5Very high92.5Very high0 Ų018.5 Ų18.50%012%0.121CC..EExtended strand (participates in β ladder)trans-79.8147.1173.533.8-32.3000110.5I35 Y134 M196 P203 H235 V240I35-P193 HydrophobicContact CG2-CG 4.31Å; I35-P193 WeakPolarHBondContact CG2-O 3.17Å; Y134-P193 PolarHBondContact OH-O 3.08Å; P193-M196 HydrophobicContact CB-CE 3.64Å; P193-M196 HydrophobicContact CB-SD 4.33Å; P193-M196 HydrophobicContact CG-CE 3.66Å; P193-P203 HydrophobicContact CB-CB 4.01Å; P193-P203 HydrophobicContact CB-CG 4.31Å; P193-H235 WeakPolarHBondContact CD-O 3.48Å; P193-V240 HydrophobicContact CG-CG2 3.83Å
194C95.8Very high92.9Very high0 Ų013.1 Ų13.10%09%0.093CC..EExtended strand (participates in β ladder)trans-120.6-23.317458.80000112.8S36 N38 C133 Y134 M205S36-C194 CarbonylContact O-C 3.51Å; S36-C194 VanDerWaalsContact O-O 3.06Å; N38-C194 PolarHBondContact N-O 3.48Å; C133-C194 HydrophobicContact CB-CB 3.95Å; C133-C194 WeakPolarHBondContact CB-SG 3.39Å; C133-C194 WeakPolarHBondContact SG-CB 3.12Å; C133-C194 CovalentContact SG-SG 2.02Å; C133-C194 PolarHBondContact SG-SG 3.23Å; Y134-C194 HydrophobicContact CD2-CB 3.98Å; Y134-C194 HydrophobicContact CE2-CB 3.77Å; C194-M205 PolarHBondContact N-O 2.89Å; C194-M205 VanDerWaalsContact SG-C 3.56Å; C194-M205 VanDerWaalsContact SG-CG 3.59Å; C194-M205 PolarHBondContact SG-O 3.46Å; C194-M205 VanDerWaalsContact SG-O 3.4Å
195E95.9Very high93.6Very high4 Ų410.5 Ų10.52%0.0197%0.074CC..EExtended strand (participates in β ladder)trans-132.9136.7179.7-62.1-69.915500111.1N38 F39 I103 I204 M205N38-E195 WeakPolarHBondContact CB-OE1 3.06Å; N38-E195 WeakPolarHBondContact CB-OE2 3.45Å; N38-E195 PolarHBondContact ND2-OE1 3.5Å; F39-E195 PolarHBondContact N-OE2 3.29Å; I103-E195 HydrophobicContact CD1-CB 3.98Å; I103-E195 HydrophobicContact CD1-CG 3.81Å; I103-E195 HydrophobicContact CG1-CG 4.34Å; I103-E195 HydrophobicContact CG2-CG 3.91Å; E195-I204 HydrophobicContact CB-CD1 4.38Å; E195-I204 HydrophobicContact CB-CG1 3.88Å; E195-I204 WeakPolarHBondContact O-CG1 3.41Å; E195-I204 PolarHBondContact O-N 3.28Å; E195-M205 HydrophobicContact CB-CB 3.79Å; E195-M205 HydrophobicContact CG-CB 4.03Å; E195-M205 HydrophobicContact CG-SD 4.25Å; E195-M205 PolarHBondContact N-O 2.93Å; E195-M205 PolarHBondContact O-N 2.96Å
196M95.6Very high94.3Very high0 Ų08.8 Ų8.80%06%0.056CC..EExtended strand (participates in β ladder)trans-111153176.5-49.7-56.5168.100110.6M37 N38 F39 G40 P193 R202 P203 N243 L246M37-M196 HydrophobicContact CG-CE 4.37Å; N38-M196 PolarHBondContact O-N 3.09Å; F39-M196 CarbonylContact C-O 3.29Å; F39-M196 WeakPolarHBondContact CA-O 3.46Å; F39-M196 HydrophobicContact CD1-CB 3.61Å; F39-M196 HydrophobicContact CD1-CG 4.48Å; F39-M196 HydrophobicContact CE1-CB 3.65Å; F39-M196 HydrophobicContact CE1-CG 4.17Å; F39-M196 HydrophobicContact CG-CB 4.45Å; F39-M196 HydrophobicContact CZ-CB 4.49Å; G40-M196 PolarHBondContact N-O 2.85Å; P193-M196 HydrophobicContact CB-CE 3.64Å; P193-M196 HydrophobicContact CB-SD 4.33Å; P193-M196 HydrophobicContact CG-CE 3.66Å; M196-R202 CarbonylContact C-O 3.22Å; M196-R202 WeakPolarHBondContact CA-O 2.95Å; M196-P203 HydrophobicContact SD-CB 4.07Å; M196-P203 HydrophobicContact SD-CG 3.78Å; M196-N243 WeakPolarHBondContact CE-ND2 3.48Å; M196-N243 VanDerWaalsContact CE-OD1 3.31Å; M196-N243 WeakPolarHBondContact CE-OD1 3.22Å; M196-N243 PolarHBondContact SD-ND2 3.17Å; M196-L246 HydrophobicContact CG-CD1 3.95Å; M196-L246 HydrophobicContact SD-CD1 4.42Å
197H94.9Very high94.8Very high1 Ų17.2 Ų7.21%0.0054%0.043CC..  trans-64.8132.9173.7-171.7-94.5000110.4P97 L101 T199 T200 D201 R202 I204P97-H197 WeakPolarHBondContact CG-NE2 3.32Å; L101-H197 WeakPolarHBondContact CD2-CD2 3.32Å; L101-H197 WeakPolarHBondContact CD2-NE2 3.17Å; H197-T199 VanDerWaalsContact C-N 3.27Å; H197-T199 PolarHBondContact CE1-OG1 3.39Å; H197-T199 PolarHBondContact ND1-N 3.44Å; H197-T199 PolarHBondContact ND1-OG1 3.04Å; H197-T199 PolarHBondContact O-N 3.01Å; H197-T199 VanDerWaalsContact O-N 3.12Å; H197-T200 VanDerWaalsContact CB-OG1 3.28Å; H197-T200 WeakPolarHBondContact CB-OG1 3.46Å; H197-T200 PolarHBondContact ND1-N 2.88Å; H197-T200 VanDerWaalsContact ND1-N 3.17Å; H197-T200 PolarHBondContact ND1-OG1 3.47Å; H197-D201 WeakPolarHBondContact O-CA 3.23Å; H197-D201 PolarHBondContact O-N 2.78Å; H197-R202 HydrophobicContact CB-CB 4.3Å; H197-R202 WeakPolarHBondContact CB-O 3.42Å; H197-R202 PolarHBondContact N-O 2.02Å; H197-I204 HydrophobicContact CB-CG2 3.82Å
198P92Very high95.2Very high23 Ų237.3 Ų7.315%0.1494%0.044CC..THydrogen-bonded Turntrans-57.8-34.7-17114-27.9000114.6G40 L42 R264G40-P198 VanDerWaalsContact O-CB 3.22Å; G40-P198 WeakPolarHBondContact O-CB 3.3Å; G40-P198 WeakPolarHBondContact O-CD 3.4Å; G40-P198 VanDerWaalsContact O-CG 3.31Å; G40-P198 WeakPolarHBondContact O-CG 3.2Å; L42-P198 HydrophobicContact CD2-CG 3.95Å; L42-P198 HydrophobicContact CG-CG 3.91Å; P198-R264 PolarHBondContact O-NH1 3.42Å; P198-R264 PolarHBondContact O-NH2 2.87Å
199T90.2Very high95.5Very high77 Ų777 Ų747%0.4724%0.043SC..THydrogen-bonded Turntrans-116.2-17.8-171.259.40000114.7L42 H197 R248L42-T199 HydrophobicContact CD1-CG2 4.43Å; H197-T199 VanDerWaalsContact C-N 3.27Å; H197-T199 PolarHBondContact CE1-OG1 3.39Å; H197-T199 PolarHBondContact ND1-N 3.44Å; H197-T199 PolarHBondContact ND1-OG1 3.04Å; H197-T199 PolarHBondContact O-N 3.01Å; H197-T199 VanDerWaalsContact O-N 3.12Å; T199-R248 VanDerWaalsContact O-CZ 3.29Å; T199-R248 PolarHBondContact O-NH2 2.94Å
200T93Very high95.6Very high35 Ų357.1 Ų7.122%0.2154%0.043CC..THydrogen-bonded Turntrans-112.5-9.1-178.566.60000112.2H197 R202 R248H197-T200 VanDerWaalsContact CB-OG1 3.28Å; H197-T200 WeakPolarHBondContact CB-OG1 3.46Å; H197-T200 PolarHBondContact ND1-N 2.88Å; H197-T200 VanDerWaalsContact ND1-N 3.17Å; H197-T200 PolarHBondContact ND1-OG1 3.47Å; T200-R202 PolarHBondContact O-N 2.9Å; T200-R248 VanDerWaalsContact O-CD 3.27Å; T200-R248 WeakPolarHBondContact O-CD 3.24Å; T200-R248 PolarHBondContact O-NE 3.29Å
201D95.1Very high95.7Very high0 Ų07.2 Ų7.20%04%0.044CC..  trans59.18.8-179.6-41.5-74.2000115.6H197 L246 R248 R258 R264H197-D201 WeakPolarHBondContact O-CA 3.23Å; H197-D201 PolarHBondContact O-N 2.78Å; D201-L246 HydrophobicContact CB-CB 3.69Å; D201-L246 HydrophobicContact CB-CD1 4.32Å; D201-L246 HydrophobicContact CB-CD2 4.06Å; D201-L246 HydrophobicContact CB-CG 4.23Å; D201-R248 IonicContact OD2-CZ 2.93Å; D201-R248 VanDerWaalsContact OD2-CZ 3.24Å; D201-R248 IonicContact OD2-NE 3.26Å; D201-R248 PolarHBondContact OD2-NE 2.68Å; D201-R248 IonicContact OD2-NH2 3.66Å; D201-R248 PolarHBondContact OD2-NH2 2.84Å; D201-R258 IonicContact OD1-NH2 3.27Å; D201-R258 IonicContact OD2-CZ 3.87Å; D201-R258 IonicContact OD2-NH2 3.62Å; D201-R258 PolarHBondContact OD2-NH2 2.88Å; D201-R264 IonicContact OD1-CZ 2.87Å; D201-R264 IonicContact OD1-NH1 3.2Å; D201-R264 PolarHBondContact OD1-NH1 2.88Å
202R96.1Very high95.6Very high2 Ų28.8 Ų8.81%0.0085%0.054CC..  trans-63.8136.6172.5175-179.672.7103.74.6110.4P167 M196 H197 T200 I204 W370 W371P167-R202 PolarHBondContact O-NH2 3.33Å; M196-R202 CarbonylContact C-O 3.22Å; M196-R202 WeakPolarHBondContact CA-O 2.95Å; H197-R202 HydrophobicContact CB-CB 4.3Å; H197-R202 WeakPolarHBondContact CB-O 3.42Å; H197-R202 PolarHBondContact N-O 2.02Å; T200-R202 PolarHBondContact O-N 2.9Å; R202-I204 PolarHBondContact O-N 2.66Å; R202-W370 HydrophobicContact CB-CB 3.86Å; R202-W370 HydrophobicContact CB-CD2 4.44Å; R202-W370 HydrophobicContact CB-CG 3.72Å; R202-W370 HydrophobicContact CG-CB 3.72Å; R202-W370 HydrophobicContact CG-CG 4Å; R202-W371 HydrophobicContact CG-CH2 4.13Å; R202-W371 HydrophobicContact CG-CZ2 3.82Å; R202-W371 VanDerWaalsContact NH1-CH2 3.31Å
203P96.9Very high95.4Very high0 Ų016.7 Ų16.70%09%0.091CC..EExtended strand (participates in β ladder)trans-57.6131.6168.4-28.438.6000113.2Y170 P193 M196 L237 W370Y170-P203 WeakPolarHBondContact CD2-O 3.4Å; Y170-P203 HydrophobicContact CE2-CB 3.96Å; P193-P203 HydrophobicContact CB-CB 4.01Å; P193-P203 HydrophobicContact CB-CG 4.31Å; M196-P203 HydrophobicContact SD-CB 4.07Å; M196-P203 HydrophobicContact SD-CG 3.78Å; P203-L237 WeakPolarHBondContact CG-O 3.3Å; P203-W370 HydrophobicContact CG-CZ3 4.41Å
204I96.9Very high95.2Very high0 Ų019.6 Ų19.60%010%0.104CC..EExtended strand (participates in β ladder)trans-123.5-15.2-178.460.1173.5000113.6L101 I103 F165 V171 E195 H197 R202L101-I204 HydrophobicContact CD1-CB 4.38Å; L101-I204 HydrophobicContact CD1-CD1 4.46Å; L101-I204 HydrophobicContact CD1-CG2 3.93Å; I103-I204 HydrophobicContact CD1-CD1 4.05Å; F165-I204 HydrophobicContact CE2-CB 4.22Å; F165-I204 HydrophobicContact CZ-CB 4.28Å; F165-I204 HydrophobicContact CZ-CD1 4.14Å; F165-I204 HydrophobicContact CZ-CG1 4.42Å; V171-I204 PolarHBondContact N-O 3.44Å; V171-I204 VanDerWaalsContact N-O 3.07Å; E195-I204 HydrophobicContact CB-CD1 4.38Å; E195-I204 HydrophobicContact CB-CG1 3.88Å; E195-I204 WeakPolarHBondContact O-CG1 3.41Å; E195-I204 PolarHBondContact O-N 3.28Å; H197-I204 HydrophobicContact CB-CG2 3.82Å; R202-I204 PolarHBondContact O-N 2.66Å
205M97.6Very high95.2Very high0 Ų020.3 Ų20.30%011%0.107CC..EExtended strand (participates in β ladder)trans-148147.4174.1-170.3178.1-79.800110.4I103 C133 V138 Y170 V171 F173 C194 E195I103-M205 HydrophobicContact CD1-CE 3.89Å; I103-M205 HydrophobicContact CD1-SD 4.41Å; I103-M205 HydrophobicContact CG1-CE 3.35Å; I103-M205 HydrophobicContact CG1-SD 4Å; C133-M205 HydrophobicContact CB-CG 4.27Å; C133-M205 HydrophobicContact CB-SD 3.69Å; V138-M205 HydrophobicContact CG1-CE 3.88Å; V138-M205 HydrophobicContact CG2-CE 4.25Å; V138-M205 HydrophobicContact CG2-SD 3.82Å; Y170-M205 VanDerWaalsContact OH-C 3.25Å; Y170-M205 PolarHBondContact OH-O 3.45Å; V171-M205 HydrophobicContact CB-CB 4.44Å; V171-M205 HydrophobicContact CB-CE 3.55Å; V171-M205 HydrophobicContact CB-CG 3.96Å; V171-M205 HydrophobicContact CG1-CE 3.7Å; V171-M205 HydrophobicContact CG1-CG 4.32Å; V171-M205 HydrophobicContact CG2-CE 3.89Å; V171-M205 WeakPolarHBondContact O-CA 3.32Å; V171-M205 WeakPolarHBondContact O-CG 3.39Å; F173-M205 HydrophobicContact CE2-CG 4.32Å; F173-M205 HydrophobicContact CE2-SD 3.91Å; C194-M205 PolarHBondContact N-O 2.89Å; C194-M205 VanDerWaalsContact SG-C 3.56Å; C194-M205 VanDerWaalsContact SG-CG 3.59Å; C194-M205 PolarHBondContact SG-O 3.46Å; C194-M205 VanDerWaalsContact SG-O 3.4Å; E195-M205 HydrophobicContact CB-CB 3.79Å; E195-M205 HydrophobicContact CG-CB 4.03Å; E195-M205 HydrophobicContact CG-SD 4.25Å; E195-M205 PolarHBondContact N-O 2.93Å; E195-M205 PolarHBondContact O-N 2.96Å
206G97.2Very high95Very high0 Ų023.8 Ų23.80%012%0.124CC..EExtended strand (participates in β ladder)trans-162.3-173.5175.900000112.4Y170 V171 F173 G192Y170-G206 VanDerWaalsContact OH-CA 3.24Å; Y170-G206 WeakPolarHBondContact OH-CA 3.36Å; Y170-G206 PolarHBondContact OH-N 2.62Å; Y170-G206 VanDerWaalsContact OH-N 3.11Å; V171-G206 PolarHBondContact O-N 3.2Å; F173-G206 PolarHBondContact N-O 3.07Å; G192-G206 WeakPolarHBondContact O-CA 3.13Å
207S97Very high95Very high0 Ų024.5 Ų24.50%013%0.127CC..EExtended strand (participates in β ladder)trans-140.5149.2179.4-179.60000111.1M32 H136 F173 A191 G192M32-S207 VanDerWaalsContact CE-OG 3.25Å; M32-S207 WeakPolarHBondContact CE-OG 3.42Å; H136-S207 PolarHBondContact CD2-OG 2.94Å; H136-S207 WeakPolarHBondContact NE2-CB 3.19Å; H136-S207 PolarHBondContact NE2-OG 3.49Å; F173-S207 WeakPolarHBondContact O-CA 3.43Å; A191-S207 WeakPolarHBondContact CA-O 3.13Å; A191-S207 WeakPolarHBondContact CB-O 3.36Å; G192-S207 PolarHBondContact N-O 2.83Å; G192-S207 PolarHBondContact O-N 2.78Å
208I97.3Very high94.8Very high3 Ų329.7 Ų29.72%0.01515%0.151CC..EExtended strand (participates in β ladder)trans-128.5130.7169.7-177.9169.5000109.2L172 F173 V174 E175 A191 F210 E232L172-I208 HydrophobicContact CD1-CG2 4.1Å; L172-I208 HydrophobicContact CD2-CG2 4.03Å; L172-I208 HydrophobicContact CG-CG2 4.19Å; F173-I208 PolarHBondContact O-N 3.42Å; V174-I208 HydrophobicContact CB-CG2 4.24Å; V174-I208 HydrophobicContact CG1-CG2 4.22Å; V174-I208 HydrophobicContact CG2-CG2 3.78Å; E175-I208 PolarHBondContact N-O 2.76Å; A191-I208 HydrophobicContact CB-CB 3.91Å; A191-I208 HydrophobicContact CB-CG1 4.07Å; I208-F210 HydrophobicContact CD1-CE1 4.14Å; I208-F210 HydrophobicContact CD1-CE2 3.7Å; I208-F210 HydrophobicContact CD1-CZ 3.45Å; I208-F210 VanDerWaalsContact CD1-CZ 3.45Å; I208-F210 HydrophobicContact CG1-CD2 4.37Å; I208-F210 HydrophobicContact CG1-CE2 3.9Å; I208-F210 HydrophobicContact CG1-CZ 4.11Å; I208-F210 HydrophobicContact CG2-CE2 4.25Å; I208-E232 HydrophobicContact CD1-CB 3.54Å; I208-E232 HydrophobicContact CD1-CG 4.28Å; I208-E232 HydrophobicContact CG1-CB 4.12Å
209N97Very high94.5Very high0 Ų031.6 Ų31.60%016%0.158CC..EExtended strand (participates in β ladder)trans-115123173.5-179.787.3000110M32 E175 E177 C182 A189 Y190M32-N209 HydrophobicContact CE-CB 4.2Å; E175-N209 HydrophobicContact CG-CB 3.8Å; E175-N209 WeakPolarHBondContact CG-OD1 3.35Å; E175-N209 WeakPolarHBondContact O-CA 3.23Å; E177-N209 PolarHBondContact N-OD1 3.08Å; E177-N209 PolarHBondContact O-ND2 3.38Å; E177-N209 PolarHBondContact O-OD1 3.42Å; C182-N209 PolarHBondContact SG-ND2 3.31Å; A189-N209 CarbonylContact C-O 3.49Å; A189-N209 WeakPolarHBondContact CA-O 2.97Å; A189-N209 WeakPolarHBondContact CB-O 2.97Å; Y190-N209 HydrophobicContact CD1-CB 4.45Å; Y190-N209 HydrophobicContact CD2-CB 4.24Å; Y190-N209 HydrophobicContact CE1-CB 3.89Å; Y190-N209 WeakPolarHBondContact CE1-ND2 3.05Å; Y190-N209 HydrophobicContact CE2-CB 3.64Å; Y190-N209 VanDerWaalsContact CZ-CB 3.42Å; Y190-N209 PolarHBondContact N-O 3.28Å; Y190-N209 PolarHBondContact O-N 2.84Å; Y190-N209 WeakPolarHBondContact OH-CB 3.29Å; Y190-N209 VanDerWaalsContact OH-CG 3.22Å; Y190-N209 PolarHBondContact OH-ND2 3.11Å
210F97.1Very high94.2Very high2 Ų229.5 Ų29.51%0.00915%0.146CC..EExtended strand (participates in β ladder)trans-90.7132.6170.2-67.2-85.3000110.1I66 F75 V80 V174 E175 S176 A189 I208 P212 M215 A229I66-F210 HydrophobicContact CD1-CD2 4.23Å; F75-F210 HydrophobicContact CE1-CB 4.47Å; F75-F210 AromaticContact CE1-CD1 3.95Å; F75-F210 HydrophobicContact CE1-CD1 3.95Å; F75-F210 AromaticContact CE1-CD2 3.85Å; F75-F210 HydrophobicContact CE1-CD2 3.85Å; F75-F210 HydrophobicContact CE1-CE1 4.1Å; F75-F210 AromaticContact CE1-CE2 4Å; F75-F210 HydrophobicContact CE1-CE2 4Å; F75-F210 AromaticContact CE1-CG 3.81Å; F75-F210 HydrophobicContact CE1-CG 3.81Å; F75-F210 HydrophobicContact CE1-CZ 4.11Å; F75-F210 HydrophobicContact CZ-CB 4.26Å; F75-F210 AromaticContact CZ-CD1 3.55Å; F75-F210 HydrophobicContact CZ-CD1 3.55Å; F75-F210 HydrophobicContact CZ-CD2 4.27Å; F75-F210 AromaticContact CZ-CE1 3.88Å; F75-F210 HydrophobicContact CZ-CE1 3.88Å; F75-F210 AromaticContact CZ-CG 3.76Å; F75-F210 HydrophobicContact CZ-CG 3.76Å; F75-F210 HydrophobicContact CZ-CZ 4.36Å; V80-F210 HydrophobicContact CG2-CE2 3.93Å; V80-F210 HydrophobicContact CG2-CZ 4.18Å; V174-F210 HydrophobicContact CG1-CD2 4.24Å; V174-F210 HydrophobicContact CG1-CE2 4.04Å; E175-F210 PolarHBondContact O-N 3.49Å; S176-F210 WeakPolarHBondContact CA-O 3.42Å; S176-F210 PolarHBondContact OG-O 2.62Å; S176-F210 VanDerWaalsContact OG-O 3.11Å; A189-F210 HydrophobicContact CB-CD1 3.66Å; A189-F210 HydrophobicContact CB-CE1 4.01Å; A189-F210 HydrophobicContact CB-CG 4.28Å; I208-F210 HydrophobicContact CD1-CE1 4.14Å; I208-F210 HydrophobicContact CD1-CE2 3.7Å; I208-F210 HydrophobicContact CD1-CZ 3.45Å; I208-F210 VanDerWaalsContact CD1-CZ 3.45Å; I208-F210 HydrophobicContact CG1-CD2 4.37Å; I208-F210 HydrophobicContact CG1-CE2 3.9Å; I208-F210 HydrophobicContact CG1-CZ 4.11Å; I208-F210 HydrophobicContact CG2-CE2 4.25Å; F210-P212 WeakPolarHBondContact O-CD 3.15Å; F210-M215 HydrophobicContact CB-CG 4.28Å; F210-A229 HydrophobicContact CE1-CB 4.02Å; F210-A229 HydrophobicContact CZ-CB 3.89Å
211C95.9Very high93.9Very high4 Ų427.8 Ų27.83%0.02714%0.136CC..  trans-69.4119.8178.5-64.10000110.3C182 T187 L188 Q213 K214 M215C182-C211 WeakPolarHBondContact CA-SG 3.48Å; C182-C211 HydrophobicContact CB-CB 3.79Å; C182-C211 WeakPolarHBondContact CB-SG 3.46Å; C182-C211 WeakPolarHBondContact SG-CA 3.31Å; C182-C211 WeakPolarHBondContact SG-CB 3.49Å; C182-C211 CovalentContact SG-SG 2.04Å; C182-C211 PolarHBondContact SG-SG 3.29Å; T187-C211 PolarHBondContact O-SG 2.86Å; L188-C211 WeakPolarHBondContact O-CB 3.12Å; L188-C211 PolarHBondContact O-N 3.21Å; C211-Q213 VanDerWaalsContact C-N 3.28Å; C211-Q213 PolarHBondContact O-N 2.93Å; C211-Q213 VanDerWaalsContact O-N 3.14Å; C211-K214 HydrophobicContact CB-CB 4.24Å; C211-K214 HydrophobicContact CB-CG 4.08Å; C211-K214 PolarHBondContact O-N 3.4Å; C211-M215 PolarHBondContact O-N 3.15Å
212P94.7Very high93.7Very high34 Ų3429.3 Ų29.322%0.22114%0.142CC..G310 helixtrans-55.5-41.6-169.2-25.929.8000113.7H69 S176 N178 F210 K214 M215H69-P212 PolarHBondContact NE2-O 3.21Å; S176-P212 WeakPolarHBondContact OG-CA 3.35Å; S176-P212 WeakPolarHBondContact OG-CG 3.46Å; N178-P212 HydrophobicContact CB-CG 4.47Å; F210-P212 WeakPolarHBondContact O-CD 3.15Å; P212-K214 PolarHBondContact O-N 3.26Å; P212-M215 PolarHBondContact O-N 2.76Å
213Q91.7Very high93.4Very high166 Ų16631.1 Ų31.178%0.77615%0.153SC*.G310 helixtrans-72.1-9.5-178.7-61.3-177.4-2.800114C211C211-Q213 VanDerWaalsContact C-N 3.28Å; C211-Q213 PolarHBondContact O-N 2.93Å; C211-Q213 VanDerWaalsContact O-N 3.14Å
214K92.4Very high93.1Very high60 Ų6031.3 Ų31.326%0.26116%0.155SC..G310 helixtrans-109-2.6-179.3-58.3-58.4-172.2176.80112.9Y27 G185 L188 C211 P212 E216Y27-K214 HydrophobicContact CE1-CD 4.14Å; G185-K214 WeakPolarHBondContact O-CE 3.39Å; G185-K214 PolarHBondContact O-NZ 3.27Å; L188-K214 HydrophobicContact CD2-CB 3.73Å; L188-K214 HydrophobicContact CD2-CD 4.42Å; L188-K214 HydrophobicContact CD2-CG 4.1Å; C211-K214 HydrophobicContact CB-CB 4.24Å; C211-K214 HydrophobicContact CB-CG 4.08Å; C211-K214 PolarHBondContact O-N 3.4Å; P212-K214 PolarHBondContact O-N 3.26Å; K214-E216 PolarHBondContact O-N 3.13Å
215M94.7Very high93Very high16 Ų1631.4 Ų31.48%0.07916%0.155CC..  trans-66.2119.5175.6-68.5-179.970.800109.8I66 H69 L71 F75 S176 F210 C211 P212I66-M215 HydrophobicContact CD1-CE 4.22Å; I66-M215 HydrophobicContact CG1-CE 4.08Å; H69-M215 HydrophobicContact CB-CE 4.35Å; H69-M215 HydrophobicContact CB-SD 4.36Å; L71-M215 HydrophobicContact CD1-CB 4.44Å; L71-M215 WeakPolarHBondContact CD1-O 2.98Å; F75-M215 HydrophobicContact CB-CE 3.97Å; F75-M215 HydrophobicContact CD1-CE 3.57Å; F75-M215 HydrophobicContact CD2-CB 4.18Å; F75-M215 HydrophobicContact CD2-CE 3.5Å; F75-M215 HydrophobicContact CD2-CG 4.36Å; F75-M215 HydrophobicContact CE1-CE 3.87Å; F75-M215 HydrophobicContact CE2-CB 3.92Å; F75-M215 HydrophobicContact CE2-CE 3.81Å; F75-M215 HydrophobicContact CE2-CG 3.87Å; F75-M215 HydrophobicContact CG-CE 3.38Å; F75-M215 HydrophobicContact CZ-CE 3.99Å; F75-M215 HydrophobicContact CZ-CG 4.16Å; S176-M215 PolarHBondContact OG-SD 3.48Å; F210-M215 HydrophobicContact CB-CG 4.28Å; C211-M215 PolarHBondContact O-N 3.15Å; P212-M215 PolarHBondContact O-N 2.76Å
216E92.8Very high92.8Very high77 Ų7732.9 Ų32.936%0.3616%0.163SC..  trans-139.9143-178.1-175.4174.2-173.400109.4I79 K214 Q218 G221 L225I79-E216 VanDerWaalsContact CD1-O 3.24Å; I79-E216 WeakPolarHBondContact CD1-O 3.32Å; K214-E216 PolarHBondContact O-N 3.13Å; E216-Q218 HydrophobicContact CG-CB 4.39Å; E216-G221 WeakPolarHBondContact OE2-CA 3.11Å; E216-L225 HydrophobicContact CB-CD1 3.89Å; E216-L225 VanDerWaalsContact N-CD1 3.28Å; E216-L225 WeakPolarHBondContact O-CD1 3.21Å
217I93.6Very high92.7Very high14 Ų1433.2 Ų33.27%0.07217%0.166CC..  trans-120.2-0.6179.654166.9000112.4L71 R74 F75 I79L71-I217 HydrophobicContact CD1-CG1 4.39Å; L71-I217 HydrophobicContact CD1-CG2 4.45Å; L71-I217 HydrophobicContact CD2-CD1 3.79Å; L71-I217 HydrophobicContact CD2-CG1 4.19Å; R74-I217 HydrophobicContact CB-CD1 4.22Å; R74-I217 HydrophobicContact CB-CG2 4.35Å; F75-I217 HydrophobicContact CB-CG2 4.43Å; F75-I217 HydrophobicContact CD2-CG2 4.32Å; I79-I217 HydrophobicContact CD1-CG2 4.42Å
218Q90.9Very high92.6Very high110 Ų11033.3 Ų33.351%0.51417%0.167SC..SBendtrans-95.6154.1175.7-60.9-59.2-1800110.2E216 G221 K222E216-Q218 HydrophobicContact CG-CB 4.39Å; Q218-G221 CarbonylContact O-C 3.5Å; Q218-G221 WeakPolarHBondContact O-CA 3.18Å; Q218-G221 PolarHBondContact O-N 3.1Å; Q218-G221 VanDerWaalsContact O-N 3.09Å; Q218-K222 PolarHBondContact O-N 2.63Å
219E86.4Confident92.6Very high63 Ų6333.2 Ų33.229%0.29417%0.166SC..THydrogen-bonded Turntrans-83.8144.7178.7-68.7-69.7176.700110.4K222 T223 L484E219-K222 HydrophobicContact CG-CB 4.48Å; E219-K222 WeakPolarHBondContact OE1-CE 3.41Å; E219-K222 IonicContact OE1-NZ 2.68Å; E219-T223 VanDerWaalsContact CD-OG1 3.28Å; E219-T223 PolarHBondContact OE1-OG1 3.18Å; E219-T223 WeakPolarHBondContact OE2-CB 3.32Å; E219-T223 PolarHBondContact OE2-N 3.43Å; E219-T223 PolarHBondContact OE2-OG1 3.15Å; E219-L484 HydrophobicContact CB-CD1 3.58Å; E219-L484 HydrophobicContact CB-CD2 3.43Å; E219-L484 VanDerWaalsContact CB-CD2 3.43Å; E219-L484 HydrophobicContact CB-CG 4.1Å; E219-L484 HydrophobicContact CG-CD1 4.27Å; E219-L484 HydrophobicContact CG-CD2 3.68Å; E219-L484 HydrophobicContact CG-CG 4.47Å
220P83.7Confident92.6Very high33 Ų3334.2 Ų34.221%0.21417%0.171CC..THydrogen-bonded Turncis-84.7-4.34.834.8-37.1000114.9K222 T223 M224 V353 R469 V477 L484P220-K222 VanDerWaalsContact C-N 3.26Å; P220-K222 PolarHBondContact O-N 2.68Å; P220-T223 PolarHBondContact O-N 3.36Å; P220-M224 PolarHBondContact O-N 3Å; P220-V353 HydrophobicContact CB-CG1 4.21Å; P220-R469 HydrophobicContact CG-CG 4.44Å; P220-V477 HydrophobicContact CB-CG1 3.88Å; P220-V477 HydrophobicContact CG-CG1 4.21Å; P220-L484 HydrophobicContact CB-CD1 3.92Å
221G87.4Confident92.6Very high0 Ų034.1 Ų34.10%017%0.171CC..Hα-helixtrans-58.6-35.8-176.300000113.7E216 Q218 M224 L225E216-G221 WeakPolarHBondContact OE2-CA 3.11Å; Q218-G221 CarbonylContact O-C 3.5Å; Q218-G221 WeakPolarHBondContact O-CA 3.18Å; Q218-G221 PolarHBondContact O-N 3.1Å; Q218-G221 VanDerWaalsContact O-N 3.09Å; G221-M224 PolarHBondContact O-N 3.36Å; G221-L225 WeakPolarHBondContact O-CB 3.17Å; G221-L225 WeakPolarHBondContact O-CG 3.25Å; G221-L225 PolarHBondContact O-N 3.41Å
222K91Very high92.7Very high32 Ų3234 Ų3414%0.13917%0.17CC..Hα-helixtrans-61.1-50.3174.7177.5169.967.3-166.70112.5E78 I79 Q218 E219 P220 M224 L225 I226E78-K222 HydrophobicContact CB-CD 4.18Å; E78-K222 VanDerWaalsContact OE2-CD 3.32Å; E78-K222 WeakPolarHBondContact OE2-CD 3.22Å; E78-K222 IonicContact OE2-NZ 2.91Å; E78-K222 PolarHBondContact OE2-NZ 3.47Å; I79-K222 HydrophobicContact CG1-CG 4.22Å; Q218-K222 PolarHBondContact O-N 2.63Å; E219-K222 HydrophobicContact CG-CB 4.48Å; E219-K222 WeakPolarHBondContact OE1-CE 3.41Å; E219-K222 IonicContact OE1-NZ 2.68Å; P220-K222 VanDerWaalsContact C-N 3.26Å; P220-K222 PolarHBondContact O-N 2.68Å; K222-M224 PolarHBondContact O-N 3.1Å; K222-L225 PolarHBondContact O-N 3.26Å; K222-I226 HydrophobicContact CG-CD1 4.02Å; K222-I226 WeakPolarHBondContact O-CG1 3.29Å; K222-I226 PolarHBondContact O-N 3.37Å
223T89.5Confident92.8Very high39 Ų3932.6 Ų32.624%0.23916%0.16CC..Hα-helixtrans-56.7-44177.8-66.80000110.8E219 P220 I226 G227E219-T223 VanDerWaalsContact CD-OG1 3.28Å; E219-T223 PolarHBondContact OE1-OG1 3.18Å; E219-T223 WeakPolarHBondContact OE2-CB 3.32Å; E219-T223 PolarHBondContact OE2-N 3.43Å; E219-T223 PolarHBondContact OE2-OG1 3.15Å; P220-T223 PolarHBondContact O-N 3.36Å; T223-I226 PolarHBondContact O-N 2.97Å; T223-G227 PolarHBondContact O-N 2.96Å; T223-G227 VanDerWaalsContact O-N 3.12Å
224M90.5Very high93.1Very high5 Ų524.7 Ų24.73%0.02512%0.123CC..Hα-helixtrans-63.7-47176.1178.7-175.863.500112.2Y27 L188 P220 G221 K222 I226 G227 T228 G352 R469Y27-M224 HydrophobicContact CD2-CE 4.25Å; Y27-M224 HydrophobicContact CD2-SD 3.8Å; Y27-M224 HydrophobicContact CE2-CE 4.18Å; Y27-M224 HydrophobicContact CE2-SD 4.15Å; L188-M224 HydrophobicContact CD1-CE 3.28Å; L188-M224 HydrophobicContact CD1-CG 3.89Å; L188-M224 HydrophobicContact CD1-SD 3.43Å; L188-M224 WeakPolarHBondContact CD1-SD 3.46Å; L188-M224 HydrophobicContact CD2-CE 3.73Å; L188-M224 HydrophobicContact CG-CE 4.13Å; P220-M224 PolarHBondContact O-N 3Å; G221-M224 PolarHBondContact O-N 3.36Å; K222-M224 PolarHBondContact O-N 3.1Å; M224-I226 VanDerWaalsContact C-N 3.26Å; M224-I226 PolarHBondContact O-N 3.16Å; M224-G227 CarbonylContact O-C 3.57Å; M224-G227 WeakPolarHBondContact O-CA 3.34Å; M224-G227 PolarHBondContact O-N 2.58Å; M224-T228 PolarHBondContact O-N 3.06Å; M224-T228 PolarHBondContact O-OG1 2.9Å; M224-T228 VanDerWaalsContact O-OG1 3.13Å; M224-G352 VanDerWaalsContact CG-O 3.23Å; M224-G352 WeakPolarHBondContact CG-O 3.34Å; M224-R469 PolarHBondContact SD-NH2 2.93Å
225L93.8Very high93.4Very high2 Ų221.8 Ų21.81%0.0111%0.111CC..Hα-helixtrans-63.8-30.6-179.2-80.7163000112.8F75 I79 L188 E216 G221 K222 A229F75-L225 HydrophobicContact CE2-CD1 4.18Å; I79-L225 HydrophobicContact CD1-CB 3.93Å; I79-L225 HydrophobicContact CD1-CD1 4.11Å; I79-L225 HydrophobicContact CG1-CB 4.46Å; I79-L225 HydrophobicContact CG2-CB 4.11Å; L188-L225 HydrophobicContact CB-CD2 4.28Å; L188-L225 HydrophobicContact CD2-CD2 4.49Å; E216-L225 HydrophobicContact CB-CD1 3.89Å; E216-L225 VanDerWaalsContact N-CD1 3.28Å; E216-L225 WeakPolarHBondContact O-CD1 3.21Å; G221-L225 WeakPolarHBondContact O-CB 3.17Å; G221-L225 WeakPolarHBondContact O-CG 3.25Å; G221-L225 PolarHBondContact O-N 3.41Å; K222-L225 PolarHBondContact O-N 3.26Å; L225-A229 VanDerWaalsContact O-CB 3.24Å; L225-A229 WeakPolarHBondContact O-CB 3.35Å; L225-A229 PolarHBondContact O-N 3.36Å
226I94.8Very high93.5Very high31 Ų3121 Ų2116%0.15911%0.107CC..Hα-helixtrans-63-49.2168.9-67.1162.3000109.8I79 K82 K222 T223 M224 T228 A229 I230I79-I226 HydrophobicContact CB-CG1 4.44Å; I79-I226 HydrophobicContact CG1-CG1 4.16Å; I79-I226 HydrophobicContact CG2-CG1 4.42Å; K82-I226 HydrophobicContact CD-CD1 3.89Å; K82-I226 HydrophobicContact CD-CG1 4.48Å; K222-I226 HydrophobicContact CG-CD1 4.02Å; K222-I226 WeakPolarHBondContact O-CG1 3.29Å; K222-I226 PolarHBondContact O-N 3.37Å; T223-I226 PolarHBondContact O-N 2.97Å; M224-I226 VanDerWaalsContact C-N 3.26Å; M224-I226 PolarHBondContact O-N 3.16Å; I226-T228 VanDerWaalsContact C-N 3.34Å; I226-T228 PolarHBondContact O-N 3.11Å; I226-A229 PolarHBondContact O-N 3.31Å; I226-I230 HydrophobicContact CG2-CD1 4.03Å; I226-I230 WeakPolarHBondContact O-CG1 3.16Å; I226-I230 PolarHBondContact O-N 2.82Å
227G94.4Very high93.7Very high7 Ų717.4 Ų17.47%0.0729%0.09CC..Hα-helixtrans-59.4-42.5177.500000113.2T223 M224 I230 H231 S355T223-G227 PolarHBondContact O-N 2.96Å; T223-G227 VanDerWaalsContact O-N 3.12Å; M224-G227 CarbonylContact O-C 3.57Å; M224-G227 WeakPolarHBondContact O-CA 3.34Å; M224-G227 PolarHBondContact O-N 2.58Å; G227-I230 PolarHBondContact O-N 2.83Å; G227-H231 WeakPolarHBondContact O-CB 3.3Å; G227-H231 PolarHBondContact O-N 2.92Å; G227-S355 WeakPolarHBondContact CA-OG 3.47Å
228T95.1Very high93.9Very high2 Ų216.7 Ų16.71%0.0129%0.087CC..Hα-helixtrans-64.2-46.3173-56.80000111L188 A189 M224 I226 I230 H231 E232 T351L188-T228 HydrophobicContact CB-CG2 3.89Å; L188-T228 HydrophobicContact CD1-CG2 4.34Å; L188-T228 VanDerWaalsContact CD1-OG1 3.31Å; L188-T228 WeakPolarHBondContact CD1-OG1 3.17Å; A189-T228 HydrophobicContact CB-CG2 3.94Å; M224-T228 PolarHBondContact O-N 3.06Å; M224-T228 PolarHBondContact O-OG1 2.9Å; M224-T228 VanDerWaalsContact O-OG1 3.13Å; I226-T228 VanDerWaalsContact C-N 3.34Å; I226-T228 PolarHBondContact O-N 3.11Å; T228-I230 VanDerWaalsContact C-N 3.28Å; T228-I230 PolarHBondContact O-N 3.16Å; T228-H231 WeakPolarHBondContact O-CB 3.45Å; T228-H231 PolarHBondContact O-N 2.9Å; T228-H231 VanDerWaalsContact O-N 3.12Å; T228-E232 HydrophobicContact CG2-CG 4.04Å; T228-E232 WeakPolarHBondContact O-CB 3.45Å; T228-E232 VanDerWaalsContact O-CG 3.31Å; T228-E232 WeakPolarHBondContact O-CG 3.33Å; T228-E232 PolarHBondContact O-N 2.92Å; T228-T351 PolarHBondContact OG1-OG1 2.81Å
229A97Very high94.1Very high1 Ų111.5 Ų11.51%0.0086%0.062CC..Hα-helixtrans-61.3-38.1178.600000111.9I79 A83 F210 L225 I226 L233I79-A229 HydrophobicContact CG2-CB 4.17Å; A83-A229 HydrophobicContact CB-CB 3.54Å; F210-A229 HydrophobicContact CE1-CB 4.02Å; F210-A229 HydrophobicContact CZ-CB 3.89Å; L225-A229 VanDerWaalsContact O-CB 3.24Å; L225-A229 WeakPolarHBondContact O-CB 3.35Å; L225-A229 PolarHBondContact O-N 3.36Å; I226-A229 PolarHBondContact O-N 3.31Å; A229-L233 WeakPolarHBondContact O-CB 3.45Å; A229-L233 WeakPolarHBondContact O-CG 3.42Å; A229-L233 PolarHBondContact O-N 2.96Å
230I97.2Very high94.5Very high21 Ų218.5 Ų8.511%0.1085%0.048CC..Hα-helixtrans-62.8-46.6173.5-69.6169.1000110.6A83 F86 W87 I226 G227 T228 L233 G234 T346 L357A83-I230 HydrophobicContact CB-CG1 3.79Å; F86-I230 HydrophobicContact CB-CD1 4.47Å; F86-I230 HydrophobicContact CD1-CD1 4.25Å; F86-I230 HydrophobicContact CD1-CG1 4.15Å; F86-I230 HydrophobicContact CD1-CG2 3.88Å; F86-I230 HydrophobicContact CD2-CD1 4.44Å; F86-I230 HydrophobicContact CE1-CD1 4.47Å; F86-I230 HydrophobicContact CE1-CG2 3.51Å; F86-I230 HydrophobicContact CG-CD1 4.16Å; F86-I230 HydrophobicContact CG-CG1 4.42Å; F86-I230 HydrophobicContact CZ-CG2 4.13Å; W87-I230 HydrophobicContact CZ2-CG2 4.06Å; W87-I230 WeakPolarHBondContact CZ2-O 2.85Å; W87-I230 PolarHBondContact NE1-O 2.77Å; I226-I230 HydrophobicContact CG2-CD1 4.03Å; I226-I230 WeakPolarHBondContact O-CG1 3.16Å; I226-I230 PolarHBondContact O-N 2.82Å; G227-I230 PolarHBondContact O-N 2.83Å; T228-I230 VanDerWaalsContact C-N 3.28Å; T228-I230 PolarHBondContact O-N 3.16Å; I230-L233 PolarHBondContact O-N 3.07Å; I230-G234 PolarHBondContact O-N 3.32Å; I230-T346 HydrophobicContact CG2-CG2 4.13Å; I230-L357 HydrophobicContact CG2-CD1 4.35Å
231H97.1Very high95Very high0 Ų010.6 Ų10.60%05%0.054CC..Hα-helixtrans-56.9-52.8176.1173.2113.2000112.1C29 G227 T228 L233 G234 H235 H336 T346 A348 T351C29-H231 WeakPolarHBondContact CB-NE2 3.4Å; C29-H231 VanDerWaalsContact SG-CE1 3.54Å; G227-H231 WeakPolarHBondContact O-CB 3.3Å; G227-H231 PolarHBondContact O-N 2.92Å; T228-H231 WeakPolarHBondContact O-CB 3.45Å; T228-H231 PolarHBondContact O-N 2.9Å; T228-H231 VanDerWaalsContact O-N 3.12Å; H231-L233 VanDerWaalsContact C-N 3.34Å; H231-L233 PolarHBondContact O-N 3.28Å; H231-G234 VanDerWaalsContact O-CA 3.24Å; H231-G234 WeakPolarHBondContact O-CA 3.49Å; H231-G234 PolarHBondContact O-N 3.19Å; H231-H235 AromaticContact CD2-CD2 3.76Å; H231-H235 AromaticContact CD2-NE2 3.62Å; H231-H235 AromaticContact CE1-NE2 3.96Å; H231-H235 AromaticContact NE2-CD2 3.66Å; H231-H235 AromaticContact NE2-CE1 3.84Å; H231-H235 AromaticContact NE2-NE2 3.02Å; H231-H235 PolarHBondContact NE2-NE2 3.29Å; H231-H235 PolarHBondContact O-N 2.64Å; H231-H336 AromaticContact CE1-CD2 3.41Å; H231-H336 PolarHBondContact CE1-CD2 3.07Å; H231-H336 VanDerWaalsContact CE1-CD2 3.41Å; H231-H336 AromaticContact CE1-NE2 3.45Å; H231-H336 PolarHBondContact CE1-NE2 3.4Å; H231-H336 AromaticContact NE2-CD2 3.71Å; H231-H336 AromaticContact NE2-NE2 3.26Å; H231-H336 PolarHBondContact NE2-NE2 2.97Å; H231-T346 HydrophobicContact CB-CG2 4.1Å; H231-T346 PolarHBondContact ND1-O 2.87Å; H231-A348 PolarHBondContact CE1-O 2.97Å; H231-T351 HydrophobicContact CB-CG2 4.47Å
232E97.5Very high95.1Very high1 Ų111.7 Ų11.71%0.0056%0.062CC..Hα-helixtrans-64.1-39.3-177.7-68.4-45.9149.400112A189 Y190 A191 I208 T228 G234 H235 A236A189-E232 HydrophobicContact CB-CG 3.81Å; Y190-E232 VanDerWaalsContact C-OE2 3.29Å; Y190-E232 WeakPolarHBondContact CA-OE2 3.35Å; A191-E232 HydrophobicContact CB-CB 3.66Å; A191-E232 HydrophobicContact CB-CG 4.48Å; A191-E232 WeakPolarHBondContact CB-O 3.22Å; A191-E232 PolarHBondContact N-OE2 3.39Å; I208-E232 HydrophobicContact CD1-CB 3.54Å; I208-E232 HydrophobicContact CD1-CG 4.28Å; I208-E232 HydrophobicContact CG1-CB 4.12Å; T228-E232 HydrophobicContact CG2-CG 4.04Å; T228-E232 WeakPolarHBondContact O-CB 3.45Å; T228-E232 VanDerWaalsContact O-CG 3.31Å; T228-E232 WeakPolarHBondContact O-CG 3.33Å; T228-E232 PolarHBondContact O-N 2.92Å; E232-G234 PolarHBondContact O-N 3.26Å; E232-H235 WeakPolarHBondContact O-CB 3.3Å; E232-H235 PolarHBondContact O-N 2.98Å; E232-H235 VanDerWaalsContact O-N 3.08Å; E232-H235 IonicContact OE2-CD2 2.79Å; E232-H235 PolarHBondContact OE2-CD2 3Å; E232-A236 PolarHBondContact O-N 2.76Å
233L98Very high95.2Very high4 Ų410.1 Ų10.12%0.0216%0.055CC..Hα-helixtrans-62.3-31.2170.9-72.8174.3000112F58 A83 L84 W87 L172 A229 I230 H231 H235 A236 L237F58-L233 HydrophobicContact CE1-CD2 4.45Å; A83-L233 HydrophobicContact CB-CD1 3.71Å; L84-L233 HydrophobicContact CD2-CD1 3.81Å; L84-L233 HydrophobicContact CD2-CD2 4.06Å; L84-L233 HydrophobicContact CG-CD1 4.34Å; W87-L233 VanDerWaalsContact CD1-CB 3.44Å; W87-L233 HydrophobicContact CG-CB 4.48Å; W87-L233 VanDerWaalsContact NE1-CB 3.32Å; L172-L233 HydrophobicContact CD1-CD2 4.04Å; L172-L233 HydrophobicContact CD2-CD2 3.47Å; L172-L233 VanDerWaalsContact CD2-CD2 3.47Å; L172-L233 HydrophobicContact CG-CD2 4.41Å; A229-L233 WeakPolarHBondContact O-CB 3.45Å; A229-L233 WeakPolarHBondContact O-CG 3.42Å; A229-L233 PolarHBondContact O-N 2.96Å; I230-L233 PolarHBondContact O-N 3.07Å; H231-L233 VanDerWaalsContact C-N 3.34Å; H231-L233 PolarHBondContact O-N 3.28Å; L233-H235 VanDerWaalsContact C-N 3.34Å; L233-H235 PolarHBondContact O-N 3.29Å; L233-A236 PolarHBondContact O-N 3.11Å; L233-L237 VanDerWaalsContact O-CB 3.31Å; L233-L237 WeakPolarHBondContact O-CB 3.47Å; L233-L237 WeakPolarHBondContact O-CD1 3.46Å; L233-L237 WeakPolarHBondContact O-CG 3.37Å; L233-L237 PolarHBondContact O-N 3.03Å
234G97.7Very high95.5Very high0 Ų08.4 Ų8.40%04%0.044CC..Hα-helixtrans-58.6-43.4170.300000112.6I230 H231 E232 L237 G238 F239I230-G234 PolarHBondContact O-N 3.32Å; H231-G234 VanDerWaalsContact O-CA 3.24Å; H231-G234 WeakPolarHBondContact O-CA 3.49Å; H231-G234 PolarHBondContact O-N 3.19Å; E232-G234 PolarHBondContact O-N 3.26Å; G234-L237 PolarHBondContact O-N 3.33Å; G234-G238 PolarHBondContact O-N 3.37Å; G234-F239 WeakPolarHBondContact O-CB 3.26Å; G234-F239 PolarHBondContact O-N 3.13Å
235H97.4Very high95.8Very high0 Ų08.2 Ų8.20%04%0.043CC..Hα-helixtrans-62.3-48.9171.8-68.2-40.2000112I31 P193 H231 E232 L233 L237 G238 F239 V240 T335 H336 M347I31-H235 HydrophobicContact CG2-CB 4.25Å; P193-H235 WeakPolarHBondContact CD-O 3.48Å; H231-H235 AromaticContact CD2-CD2 3.76Å; H231-H235 AromaticContact CD2-NE2 3.62Å; H231-H235 AromaticContact CE1-NE2 3.96Å; H231-H235 AromaticContact NE2-CD2 3.66Å; H231-H235 AromaticContact NE2-CE1 3.84Å; H231-H235 AromaticContact NE2-NE2 3.02Å; H231-H235 PolarHBondContact NE2-NE2 3.29Å; H231-H235 PolarHBondContact O-N 2.64Å; E232-H235 WeakPolarHBondContact O-CB 3.3Å; E232-H235 PolarHBondContact O-N 2.98Å; E232-H235 VanDerWaalsContact O-N 3.08Å; E232-H235 IonicContact OE2-CD2 2.79Å; E232-H235 PolarHBondContact OE2-CD2 3Å; L233-H235 VanDerWaalsContact C-N 3.34Å; L233-H235 PolarHBondContact O-N 3.29Å; H235-L237 PolarHBondContact O-N 2.74Å; H235-G238 PolarHBondContact O-N 2.8Å; H235-F239 PolarHBondContact ND1-O 3.1Å; H235-V240 HydrophobicContact CB-CG1 3.79Å; H235-T335 VanDerWaalsContact CE1-CG2 3.43Å; H235-T335 WeakPolarHBondContact CE1-CG2 3.5Å; H235-T335 PolarHBondContact CE1-O 3.35Å; H235-T335 VanDerWaalsContact CE1-O 3.31Å; H235-H336 AromaticContact CE1-CD2 3.82Å; H235-H336 AromaticContact CE1-NE2 3.45Å; H235-H336 PolarHBondContact CE1-NE2 3.31Å; H235-H336 AromaticContact NE2-CD2 3.89Å; H235-H336 AromaticContact NE2-CE1 3.83Å; H235-H336 AromaticContact NE2-NE2 3.13Å; H235-H336 PolarHBondContact NE2-NE2 2.89Å; H235-H336 VanDerWaalsContact NE2-NE2 3.13Å; H235-M347 WeakPolarHBondContact CE1-CE 3.12Å
236A97.5Very high95.9Very high0 Ų08.1 Ų8.10%04%0.043CC..Hα-helixtrans-57.2-33.9177.200000112.4Y170 L172 A191 E232 L233 G238Y170-A236 VanDerWaalsContact OH-C 3.25Å; Y170-A236 WeakPolarHBondContact OH-CB 3.44Å; Y170-A236 PolarHBondContact OH-O 3.22Å; L172-A236 HydrophobicContact CD1-CB 4.4Å; A191-A236 HydrophobicContact CB-CB 4.37Å; E232-A236 PolarHBondContact O-N 2.76Å; L233-A236 PolarHBondContact O-N 3.11Å; A236-G238 VanDerWaalsContact C-N 3.28Å; A236-G238 PolarHBondContact O-N 3.15Å
237L97.7Very high96Very high0 Ų06.6 Ų6.60%04%0.035CC..THydrogen-bonded Turntrans-82.50177.5-68165.8000114L56 F58 W87 L91 Y170 P203 L233 G234 H235 F365 W371L56-L237 HydrophobicContact CD2-CD1 4.44Å; L56-L237 HydrophobicContact CD2-CD2 3.96Å; F58-L237 HydrophobicContact CE1-CD2 4.45Å; F58-L237 HydrophobicContact CZ-CD1 4.37Å; F58-L237 HydrophobicContact CZ-CD2 4.24Å; W87-L237 HydrophobicContact CB-CD1 4.07Å; W87-L237 HydrophobicContact CD2-CD1 3.53Å; W87-L237 HydrophobicContact CE3-CD1 3.77Å; W87-L237 HydrophobicContact CG-CD1 3.67Å; W87-L237 HydrophobicContact CZ3-CD1 4.46Å; L91-L237 HydrophobicContact CD1-CD1 3.86Å; Y170-L237 HydrophobicContact CD2-CD2 4.04Å; Y170-L237 HydrophobicContact CE2-CD2 4.12Å; P203-L237 WeakPolarHBondContact CG-O 3.3Å; L233-L237 VanDerWaalsContact O-CB 3.31Å; L233-L237 WeakPolarHBondContact O-CB 3.47Å; L233-L237 WeakPolarHBondContact O-CD1 3.46Å; L233-L237 WeakPolarHBondContact O-CG 3.37Å; L233-L237 PolarHBondContact O-N 3.03Å; G234-L237 PolarHBondContact O-N 3.33Å; H235-L237 PolarHBondContact O-N 2.74Å; L237-F365 HydrophobicContact CB-CE1 3.68Å; L237-F365 HydrophobicContact CB-CZ 4.02Å; L237-W371 HydrophobicContact CD2-CH2 3.88Å; L237-W371 HydrophobicContact CD2-CZ2 3.74Å
238G96.2Very high96.1Very high0 Ų07.9 Ų7.90%04%0.038CC..THydrogen-bonded Turntrans114.47.7166.900000116.3G234 H235 A236 V240 N243G234-G238 PolarHBondContact O-N 3.37Å; H235-G238 PolarHBondContact O-N 2.8Å; A236-G238 VanDerWaalsContact C-N 3.28Å; A236-G238 PolarHBondContact O-N 3.15Å; G238-V240 PolarHBondContact O-N 3.02Å; G238-N243 WeakPolarHBondContact O-CB 3.13Å
239F97Very high96.2Very high0 Ų09.5 Ų9.50%05%0.046CC..  trans-72.770.9166.5-161.1-66.5000109.2G234 H235 F301 T335 F337 M347 F364 F365G234-F239 WeakPolarHBondContact O-CB 3.26Å; G234-F239 PolarHBondContact O-N 3.13Å; H235-F239 PolarHBondContact ND1-O 3.1Å; F239-F301 HydrophobicContact CZ-CE2 4.08Å; F239-F301 HydrophobicContact CZ-CZ 4.34Å; F239-T335 VanDerWaalsContact CD1-O 3.23Å; F239-T335 WeakPolarHBondContact CD1-O 3.43Å; F239-T335 WeakPolarHBondContact CE1-O 3.33Å; F239-T335 WeakPolarHBondContact O-CG2 3.5Å; F239-F337 AromaticContact CE2-CE1 3.85Å; F239-F337 HydrophobicContact CE2-CE1 3.85Å; F239-F337 AromaticContact CE2-CE2 3.86Å; F239-F337 HydrophobicContact CE2-CE2 3.86Å; F239-F337 AromaticContact CE2-CZ 3.47Å; F239-F337 HydrophobicContact CE2-CZ 3.47Å; F239-F337 VanDerWaalsContact CE2-CZ 3.47Å; F239-F337 AromaticContact CZ-CD1 3.88Å; F239-F337 HydrophobicContact CZ-CD1 3.88Å; F239-F337 HydrophobicContact CZ-CD2 4.22Å; F239-F337 AromaticContact CZ-CE1 3.57Å; F239-F337 HydrophobicContact CZ-CE1 3.57Å; F239-F337 AromaticContact CZ-CE2 3.95Å; F239-F337 HydrophobicContact CZ-CE2 3.95Å; F239-F337 HydrophobicContact CZ-CG 4.2Å; F239-F337 AromaticContact CZ-CZ 3.62Å; F239-F337 HydrophobicContact CZ-CZ 3.62Å; F239-M347 HydrophobicContact CB-CE 3.99Å; F239-M347 HydrophobicContact CD1-CE 3.7Å; F239-M347 HydrophobicContact CD2-CB 4.4Å; F239-M347 HydrophobicContact CD2-CE 4.35Å; F239-M347 HydrophobicContact CD2-CG 3.92Å; F239-M347 HydrophobicContact CE1-CB 4.17Å; F239-M347 HydrophobicContact CE1-CE 4.3Å; F239-M347 HydrophobicContact CE2-CB 3.98Å; F239-M347 HydrophobicContact CE2-CG 3.93Å; F239-M347 HydrophobicContact CG-CE 3.75Å; F239-M347 HydrophobicContact CG-CG 4.28Å; F239-M347 HydrophobicContact CZ-CB 3.86Å; F239-M347 HydrophobicContact CZ-CG 4.29Å; F239-F364 HydrophobicContact CB-CD1 4.29Å; F239-F364 HydrophobicContact CB-CE1 3.79Å; F239-F364 HydrophobicContact CB-CZ 4.22Å; F239-F364 HydrophobicContact CD2-CB 4.14Å; F239-F364 AromaticContact CD2-CD1 3.28Å; F239-F364 HydrophobicContact CD2-CD1 3.28Å; F239-F364 AromaticContact CD2-CD2 3.87Å; F239-F364 HydrophobicContact CD2-CD2 3.87Å; F239-F364 AromaticContact CD2-CE1 3.55Å; F239-F364 HydrophobicContact CD2-CE1 3.55Å; F239-F364 HydrophobicContact CD2-CE2 4.1Å; F239-F364 AromaticContact CD2-CG 3.46Å; F239-F364 HydrophobicContact CD2-CG 3.46Å; F239-F364 VanDerWaalsContact CD2-CG 3.46Å; F239-F364 AromaticContact CD2-CZ 3.96Å; F239-F364 HydrophobicContact CD2-CZ 3.96Å; F239-F364 HydrophobicContact CE2-CB 3.9Å; F239-F364 AromaticContact CE2-CD1 3.89Å; F239-F364 HydrophobicContact CE2-CD1 3.89Å; F239-F364 AromaticContact CE2-CD2 3.73Å; F239-F364 HydrophobicContact CE2-CD2 3.73Å; F239-F364 HydrophobicContact CE2-CE1 4.39Å; F239-F364 HydrophobicContact CE2-CE2 4.25Å; F239-F364 AromaticContact CE2-CG 3.54Å; F239-F364 HydrophobicContact CE2-CG 3.54Å; F239-F364 HydrophobicContact CG-CD1 4.12Å; F239-F364 AromaticContact CG-CE1 3.92Å; F239-F364 HydrophobicContact CG-CE1 3.92Å; F239-F364 HydrophobicContact CG-CZ 4.14Å; F239-F364 HydrophobicContact CZ-CD2 4.47Å; F239-F365 HydrophobicContact CB-CZ 4.43Å
240V94.5Very high96Very high0 Ų012.3 Ų12.30%06%0.064CC..SBendtrans-146.6144.9177.2-64.40000109.9I31 I35 P193 H235 G238 S242 N243 F244 T335I31-V240 HydrophobicContact CG2-CG1 4.04Å; I35-V240 HydrophobicContact CD1-CB 4.08Å; I35-V240 HydrophobicContact CD1-CG1 4Å; I35-V240 HydrophobicContact CD1-CG2 4.19Å; P193-V240 HydrophobicContact CG-CG2 3.83Å; H235-V240 HydrophobicContact CB-CG1 3.79Å; G238-V240 PolarHBondContact O-N 3.02Å; V240-S242 WeakPolarHBondContact CG2-OG 3.39Å; V240-S242 PolarHBondContact O-N 3.11Å; V240-S242 VanDerWaalsContact O-N 3.09Å; V240-N243 HydrophobicContact CG2-CB 3.78Å; V240-N243 WeakPolarHBondContact CG2-OD1 3.31Å; V240-N243 WeakPolarHBondContact O-CA 3.24Å; V240-N243 WeakPolarHBondContact O-CB 3.42Å; V240-N243 PolarHBondContact O-N 2.78Å; V240-F244 VanDerWaalsContact C-CE1 3.45Å; V240-F244 VanDerWaalsContact O-CD1 3.25Å; V240-F244 WeakPolarHBondContact O-CD1 3.47Å; V240-F244 WeakPolarHBondContact O-CE1 3.22Å; V240-T335 HydrophobicContact CB-CG2 4.01Å; V240-T335 HydrophobicContact CG1-CG2 3.82Å
241K92.9Very high95.8Very high77 Ų7716.7 Ų16.734%0.3358%0.084SC..Hα-helixtrans-49-42.8-175.1-173.8-174.8173.9-1670113.5N243 F244 G334 T335K241-N243 PolarHBondContact O-N 3.42Å; K241-F244 HydrophobicContact CB-CE2 4.32Å; K241-F244 PolarHBondContact O-N 2.88Å; K241-G334 WeakPolarHBondContact CB-O 3.19Å; K241-T335 PolarHBondContact N-OG1 3.37Å
242S89.4Confident95.6Very high23 Ų2317.3 Ų17.316%0.1619%0.091CC..Hα-helixtrans-59.1-27.2179.653.20000113.5V240V240-S242 WeakPolarHBondContact CG2-OG 3.39Å; V240-S242 PolarHBondContact O-N 3.11Å; V240-S242 VanDerWaalsContact O-N 3.09Å
243N94.7Very high95.5Very high0 Ų021.4 Ų21.40%011%0.113CC..Hα-helixtrans-92.6-14-175.8-80.671000113.7M196 G238 V240 K241 A245 L246 M247 W370M196-N243 WeakPolarHBondContact CE-ND2 3.48Å; M196-N243 VanDerWaalsContact CE-OD1 3.31Å; M196-N243 WeakPolarHBondContact CE-OD1 3.22Å; M196-N243 PolarHBondContact SD-ND2 3.17Å; G238-N243 WeakPolarHBondContact O-CB 3.13Å; V240-N243 HydrophobicContact CG2-CB 3.78Å; V240-N243 WeakPolarHBondContact CG2-OD1 3.31Å; V240-N243 WeakPolarHBondContact O-CA 3.24Å; V240-N243 WeakPolarHBondContact O-CB 3.42Å; V240-N243 PolarHBondContact O-N 2.78Å; K241-N243 PolarHBondContact O-N 3.42Å; N243-A245 PolarHBondContact O-N 3.07Å; N243-L246 WeakPolarHBondContact O-CA 3.3Å; N243-L246 VanDerWaalsContact O-CB 3.29Å; N243-L246 WeakPolarHBondContact O-CB 3.39Å; N243-L246 PolarHBondContact O-N 3.31Å; N243-M247 PolarHBondContact O-N 2.86Å; N243-W370 HydrophobicContact CB-CH2 3.92Å
244F95.8Very high95.5Very high3 Ų323.5 Ų23.51%0.01313%0.126CC..Hα-helixtrans-62.7-33.8-178.4-57.5-17.6000111.9V240 K241 L246 M247 A275 V280 F301 I324 G334 F364V240-F244 VanDerWaalsContact C-CE1 3.45Å; V240-F244 VanDerWaalsContact O-CD1 3.25Å; V240-F244 WeakPolarHBondContact O-CD1 3.47Å; V240-F244 WeakPolarHBondContact O-CE1 3.22Å; K241-F244 HydrophobicContact CB-CE2 4.32Å; K241-F244 PolarHBondContact O-N 2.88Å; F244-L246 PolarHBondContact O-N 3.21Å; F244-M247 HydrophobicContact CB-SD 4.27Å; F244-M247 HydrophobicContact CD1-SD 4.33Å; F244-M247 WeakPolarHBondContact O-CB 3.27Å; F244-M247 WeakPolarHBondContact O-CG 3.13Å; F244-M247 PolarHBondContact O-N 3.45Å; F244-A275 HydrophobicContact CB-CB 3.89Å; F244-V280 HydrophobicContact CB-CG2 4.38Å; F244-V280 HydrophobicContact CD2-CG2 3.98Å; F244-V280 HydrophobicContact CG-CG2 4.49Å; F244-F301 HydrophobicContact CD1-CE1 4.05Å; F244-F301 HydrophobicContact CD1-CZ 4.28Å; F244-F301 AromaticContact CD2-CE1 3.84Å; F244-F301 HydrophobicContact CD2-CE1 3.84Å; F244-F301 HydrophobicContact CD2-CZ 4.11Å; F244-F301 AromaticContact CE1-CE1 3.98Å; F244-F301 HydrophobicContact CE1-CE1 3.98Å; F244-F301 AromaticContact CE1-CZ 3.74Å; F244-F301 HydrophobicContact CE1-CZ 3.74Å; F244-F301 AromaticContact CE2-CE1 3.75Å; F244-F301 HydrophobicContact CE2-CE1 3.75Å; F244-F301 AromaticContact CE2-CZ 3.52Å; F244-F301 HydrophobicContact CE2-CZ 3.52Å; F244-F301 HydrophobicContact CG-CE1 4.02Å; F244-F301 HydrophobicContact CG-CZ 4.48Å; F244-F301 AromaticContact CZ-CE1 3.86Å; F244-F301 HydrophobicContact CZ-CE1 3.86Å; F244-F301 HydrophobicContact CZ-CE2 4.43Å; F244-F301 AromaticContact CZ-CZ 3.35Å; F244-F301 HydrophobicContact CZ-CZ 3.35Å; F244-I324 HydrophobicContact CE2-CD1 4.16Å; F244-G334 WeakPolarHBondContact CE2-O 3.34Å; F244-F364 AromaticContact CD1-CE2 3.88Å; F244-F364 HydrophobicContact CD1-CE2 3.88Å; F244-F364 AromaticContact CD1-CZ 3.97Å; F244-F364 HydrophobicContact CD1-CZ 3.97Å; F244-F364 AromaticContact CE1-CE2 3.63Å; F244-F364 HydrophobicContact CE1-CE2 3.63Å; F244-F364 AromaticContact CE1-CZ 3.71Å; F244-F364 HydrophobicContact CE1-CZ 3.71Å
245A95.8Very high95.4Very high0 Ų024.7 Ų24.70%013%0.131CC..THydrogen-bonded Turntrans-69.6-15.9174.500000114N243 T256 R258 P265 S274 A275N243-A245 PolarHBondContact O-N 3.07Å; A245-T256 WeakPolarHBondContact CA-OG1 3.24Å; A245-T256 WeakPolarHBondContact O-CB 3.11Å; A245-T256 PolarHBondContact O-OG1 3.26Å; A245-R258 PolarHBondContact O-NH1 3.32Å; A245-P265 HydrophobicContact CB-CB 4Å; A245-P265 HydrophobicContact CB-CG 3.83Å; A245-S274 WeakPolarHBondContact CB-O 3.23Å; A245-A275 HydrophobicContact CB-CB 4.48Å
246L95.9Very high95.4Very high0 Ų024.9 Ų24.90%013%0.132CC..THydrogen-bonded Turntrans-93.5-5.4179.9-62.5-176.1000112.7M37 F39 M196 D201 N243 F244 P265 Y273 W370M37-L246 HydrophobicContact SD-CD1 4.4Å; F39-L246 HydrophobicContact CZ-CD1 4.43Å; F39-L246 HydrophobicContact CZ-CD2 4.37Å; M196-L246 HydrophobicContact CG-CD1 3.95Å; M196-L246 HydrophobicContact SD-CD1 4.42Å; D201-L246 HydrophobicContact CB-CB 3.69Å; D201-L246 HydrophobicContact CB-CD1 4.32Å; D201-L246 HydrophobicContact CB-CD2 4.06Å; D201-L246 HydrophobicContact CB-CG 4.23Å; N243-L246 WeakPolarHBondContact O-CA 3.3Å; N243-L246 VanDerWaalsContact O-CB 3.29Å; N243-L246 WeakPolarHBondContact O-CB 3.39Å; N243-L246 PolarHBondContact O-N 3.31Å; F244-L246 PolarHBondContact O-N 3.21Å; L246-P265 HydrophobicContact CD2-CG 3.68Å; L246-Y273 HydrophobicContact CD2-CD2 4.12Å; L246-Y273 HydrophobicContact CD2-CE2 4.21Å; L246-Y273 HydrophobicContact CG-CD2 4.42Å; L246-W370 HydrophobicContact CB-CZ2 4.21Å; L246-W370 PolarHBondContact O-NE1 2.94Å
247M97.5Very high95.3Very high0 Ų029.4 Ų29.40%016%0.162CC..  trans-63.2150.9177.2-63.8172.674.500111.9N243 F244 R255 T279 T303 F364 D367 S368 W370N243-M247 PolarHBondContact O-N 2.86Å; F244-M247 HydrophobicContact CB-SD 4.27Å; F244-M247 HydrophobicContact CD1-SD 4.33Å; F244-M247 WeakPolarHBondContact O-CB 3.27Å; F244-M247 WeakPolarHBondContact O-CG 3.13Å; F244-M247 PolarHBondContact O-N 3.45Å; M247-R255 PolarHBondContact O-N 3.26Å; M247-T279 HydrophobicContact CE-CG2 4.36Å; M247-T279 HydrophobicContact SD-CG2 3.6Å; M247-T279 VanDerWaalsContact SD-CG2 3.6Å; M247-T303 HydrophobicContact CE-CG2 4.28Å; M247-F364 HydrophobicContact CE-CD2 4.42Å; M247-F364 HydrophobicContact CE-CE2 4.1Å; M247-F364 HydrophobicContact SD-CE2 4.13Å; M247-F364 HydrophobicContact SD-CZ 4.44Å; M247-D367 HydrophobicContact CE-CB 4.11Å; M247-D367 WeakPolarHBondContact CE-O 3.41Å; M247-S368 WeakPolarHBondContact CA-O 3.23Å; M247-S368 VanDerWaalsContact CE-CA 3.49Å; M247-W370 HydrophobicContact CG-CH2 4.08Å; M247-W370 HydrophobicContact CG-CZ2 3.98Å
248R96.9Very high95.1Very high34 Ų3431.9 Ų31.913%0.12817%0.171CC..BIsolated β-bridgetrans-122.8154-178.2-68.8179.7172.7-101.2-0.3111T199 T200 D201 G252 N253 R255 S368 G369T199-R248 VanDerWaalsContact O-CZ 3.29Å; T199-R248 PolarHBondContact O-NH2 2.94Å; T200-R248 VanDerWaalsContact O-CD 3.27Å; T200-R248 WeakPolarHBondContact O-CD 3.24Å; T200-R248 PolarHBondContact O-NE 3.29Å; D201-R248 IonicContact OD2-CZ 2.93Å; D201-R248 VanDerWaalsContact OD2-CZ 3.24Å; D201-R248 IonicContact OD2-NE 3.26Å; D201-R248 PolarHBondContact OD2-NE 2.68Å; D201-R248 IonicContact OD2-NH2 3.66Å; D201-R248 PolarHBondContact OD2-NH2 2.84Å; R248-G252 WeakPolarHBondContact CD-O 3.47Å; R248-G252 PolarHBondContact NH1-O 2.92Å; R248-N253 CarbonylContact C-O 3.49Å; R248-N253 WeakPolarHBondContact CA-O 3.48Å; R248-N253 WeakPolarHBondContact CB-O 3.28Å; R248-R255 PolarHBondContact O-NE 3.09Å; R248-S368 PolarHBondContact N-O 3.2Å; R248-G369 WeakPolarHBondContact O-CA 3.21Å
249D95.8Very high94.9Very high36 Ų3634.6 Ų34.619%0.19319%0.186CC..  trans-73.1171.1173.471.511.1000110.7E251 G252 N253 R255D249-E251 PolarHBondContact O-N 3.16Å; D249-E251 VanDerWaalsContact OD1-CA 3.28Å; D249-E251 WeakPolarHBondContact OD1-CA 3.45Å; D249-E251 WeakPolarHBondContact OD1-CB 3.48Å; D249-E251 PolarHBondContact OD1-N 2.89Å; D249-G252 WeakPolarHBondContact O-CA 3.47Å; D249-G252 PolarHBondContact O-N 2.87Å; D249-G252 PolarHBondContact OD1-N 3.23Å; D249-N253 PolarHBondContact N-O 3.02Å; D249-N253 PolarHBondContact OD1-N 2.76Å; D249-N253 PolarHBondContact OD1-ND2 3.31Å; D249-N253 WeakPolarHBondContact OD2-CB 3.47Å; D249-N253 PolarHBondContact OD2-ND2 2.93Å; D249-R255 HydrophobicContact CB-CG 4.45Å
250P93.3Very high94.6Very high59 Ų5940.8 Ų40.838%0.38323%0.225SC..THydrogen-bonded Turntrans-57.5-28.4177.1-25.936.7000113.4R94 R95 G252R94-P250 PolarHBondContact NE-O 2.97Å; R94-P250 PolarHBondContact NH2-O 2.83Å; R95-P250 PolarHBondContact NH2-O 2.65Å; P250-G252 PolarHBondContact O-N 3.02Å
251E93.9Very high94.2Very high113 Ų11350.3 Ų50.353%0.52827%0.267SS..THydrogen-bonded Turntrans-79.5-0.5176.3-66.264.8-134.600112.8R95 D249 N253R95-E251 VanDerWaalsContact CZ-C 3.47Å; R95-E251 VanDerWaalsContact NH1-C 3.29Å; R95-E251 PolarHBondContact NH1-O 2.02Å; R95-E251 PolarHBondContact NH2-O 3.35Å; D249-E251 PolarHBondContact O-N 3.16Å; D249-E251 VanDerWaalsContact OD1-CA 3.28Å; D249-E251 WeakPolarHBondContact OD1-CA 3.45Å; D249-E251 WeakPolarHBondContact OD1-CB 3.48Å; D249-E251 PolarHBondContact OD1-N 2.89Å; E251-N253 VanDerWaalsContact C-N 3.31Å; E251-N253 WeakPolarHBondContact CB-ND2 3.24Å
252G93.5Very high93.9Very high14 Ų1449.9 Ų49.914%0.14427%0.273CS..SBendtrans77.88.7177.100000114.6R248 D249 P250R248-G252 WeakPolarHBondContact CD-O 3.47Å; R248-G252 PolarHBondContact NH1-O 2.92Å; D249-G252 WeakPolarHBondContact O-CA 3.47Å; D249-G252 PolarHBondContact O-N 2.87Å; D249-G252 PolarHBondContact OD1-N 3.23Å; P250-G252 PolarHBondContact O-N 3.02Å
253N95.6Very high94Very high87 Ų8750.7 Ų50.747%0.46529%0.285SS..  trans-79148.2174.5-46.7-63.9000110.4R248 D249 E251 R255R248-N253 CarbonylContact C-O 3.49Å; R248-N253 WeakPolarHBondContact CA-O 3.48Å; R248-N253 WeakPolarHBondContact CB-O 3.28Å; D249-N253 PolarHBondContact N-O 3.02Å; D249-N253 PolarHBondContact OD1-N 2.76Å; D249-N253 PolarHBondContact OD1-ND2 3.31Å; D249-N253 WeakPolarHBondContact OD2-CB 3.47Å; D249-N253 PolarHBondContact OD2-ND2 2.93Å; E251-N253 VanDerWaalsContact C-N 3.31Å; E251-N253 WeakPolarHBondContact CB-ND2 3.24Å; N253-R255 PolarHBondContact O-N 3.2Å
254P96.5Very high93.8Very high47 Ų4752.8 Ų52.831%0.30529%0.293SS..BIsolated β-bridgetrans-55.7128.6171.4-25.836.7000112.1T256 R258P254-T256 WeakPolarHBondContact CB-O 3.39Å; P254-R258 HydrophobicContact CB-CG 4.04Å; P254-R258 HydrophobicContact CG-CG 3.88Å
255R96.7Very high93.7Very high26 Ų2652.8 Ų52.810%0.09829%0.294CS..SBendtrans-69.2-40171.1-69.3-179.8179.1-93.85.9111.4M247 R248 D249 N253 S276 N278 T279 D367M247-R255 PolarHBondContact O-N 3.26Å; R248-R255 PolarHBondContact O-NE 3.09Å; D249-R255 HydrophobicContact CB-CG 4.45Å; N253-R255 PolarHBondContact O-N 3.2Å; R255-S276 PolarHBondContact O-OG 3.19Å; R255-N278 PolarHBondContact O-ND2 2.96Å; R255-T279 WeakPolarHBondContact CB-OG1 3.19Å; R255-T279 WeakPolarHBondContact CD-OG1 3.41Å; R255-D367 PolarHBondContact NE-O 3.12Å; R255-D367 VanDerWaalsContact NE-O 3.09Å; R255-D367 PolarHBondContact NH2-O 2.83Å; R255-D367 IonicContact NH2-OD1 3.09Å
256T96.6Very high93.4Very high4 Ų456.3 Ų56.33%0.02532%0.316CS..SBendtrans-90.1130.4176.4-52.90000110.5A245 P254 R258 P265 S276A245-T256 WeakPolarHBondContact CA-OG1 3.24Å; A245-T256 WeakPolarHBondContact O-CB 3.11Å; A245-T256 PolarHBondContact O-OG1 3.26Å; P254-T256 WeakPolarHBondContact CB-O 3.39Å; T256-R258 PolarHBondContact O-N 2.65Å; T256-R258 PolarHBondContact O-NH1 2.53Å; T256-P265 HydrophobicContact CG2-CB 4.1Å; T256-S276 VanDerWaalsContact CA-OG 3.32Å; T256-S276 WeakPolarHBondContact CA-OG 3.36Å; T256-S276 PolarHBondContact N-OG 3.25Å; T256-S276 PolarHBondContact OG1-N 2.78Å; T256-S276 PolarHBondContact OG1-OG 2.81Å
257P95.2Very high93Very high95 Ų9561 Ų6162%0.61734%0.341SS*.PPolyproline II helixtrans-50.5140.2173.5-27.735.4000112.4P266P257-P266 WeakPolarHBondContact O-CD 3.23Å
258R94.4Very high92.5Very high52 Ų5263.1 Ų63.120%0.19635%0.352CS..PPolyproline II helixtrans-96.4139.5179.2-60.4-57.5-165.6-136.54.2110.3D201 A245 P254 T256 G263 R264 P265D201-R258 IonicContact OD1-NH2 3.27Å; D201-R258 IonicContact OD2-CZ 3.87Å; D201-R258 IonicContact OD2-NH2 3.62Å; D201-R258 PolarHBondContact OD2-NH2 2.88Å; A245-R258 PolarHBondContact O-NH1 3.32Å; P254-R258 HydrophobicContact CB-CG 4.04Å; P254-R258 HydrophobicContact CG-CG 3.88Å; T256-R258 PolarHBondContact O-N 2.65Å; T256-R258 PolarHBondContact O-NH1 2.53Å; R258-G263 VanDerWaalsContact CD-O 3.31Å; R258-G263 WeakPolarHBondContact CD-O 3.45Å; R258-R264 CarbonylContact C-O 3.51Å; R258-R264 WeakPolarHBondContact CA-O 3.06Å; R258-P265 VanDerWaalsContact NH1-CG 3.33Å
259D91.2Very high92.1Very high57 Ų5769.7 Ų69.731%0.30539%0.39SS..PPolyproline II helixtrans-64.2125.6164.9164.6-103.2000109.1K261 S262 G263 R264D259-K261 PolarHBondContact O-N 2.92Å; D259-K261 WeakPolarHBondContact OD1-CB 3.22Å; D259-K261 PolarHBondContact OD1-N 3.34Å; D259-S262 WeakPolarHBondContact CB-OG 3.49Å; D259-S262 PolarHBondContact O-N 2.86Å; D259-S262 WeakPolarHBondContact OD1-CB 3.42Å; D259-S262 PolarHBondContact OD1-N 2.84Å; D259-S262 PolarHBondContact OD1-OG 3.47Å; D259-G263 WeakPolarHBondContact O-CA 3.5Å; D259-G263 PolarHBondContact O-N 3.27Å; D259-R264 PolarHBondContact N-O 2.83Å
260P90.1Very high91.5Very high129 Ų12974.4 Ų74.484%0.83841%0.411SS*.THydrogen-bonded Turntrans-62.9-24.4-174.5-25.534.4000114.7
261K87.1Confident91.1Very high201 Ų20181.5 Ų81.587%0.87443%0.43SS*.THydrogen-bonded Turntrans-80.7-44.1-177.9-64.6-178.7179.4178.80111.7D259D259-K261 PolarHBondContact O-N 2.92Å; D259-K261 WeakPolarHBondContact OD1-CB 3.22Å; D259-K261 PolarHBondContact OD1-N 3.34Å
262S86.5Confident90.7Very high67 Ų6780 Ų8047%0.46942%0.423SS..THydrogen-bonded Turntrans-93.8-23.1-175.661.80000113.6D259 R264D259-S262 WeakPolarHBondContact CB-OG 3.49Å; D259-S262 PolarHBondContact O-N 2.86Å; D259-S262 WeakPolarHBondContact OD1-CB 3.42Å; D259-S262 PolarHBondContact OD1-N 2.84Å; D259-S262 PolarHBondContact OD1-OG 3.47Å; S262-R264 PolarHBondContact O-N 3.36Å; S262-R264 PolarHBondContact OG-N 3.4Å
263G90.2Very high90.5Very high40 Ų4080.9 Ų80.941%0.41242%0.422SS..SBendtrans6912.1-169.800000113.7R258 D259R258-G263 VanDerWaalsContact CD-O 3.31Å; R258-G263 WeakPolarHBondContact CD-O 3.45Å; D259-G263 WeakPolarHBondContact O-CA 3.5Å; D259-G263 PolarHBondContact O-N 3.27Å
264R91.4Very high90.2Very high45 Ų4579.6 Ų79.617%0.1742%0.42CS..SBendtrans-112.9163.5-176.9-61.3-56.8-177.7-155.1-10.7111.3F39 P198 D201 R258 D259 S262 Y273F39-R264 VanDerWaalsContact CD1-NH1 3.31Å; F39-R264 HydrophobicContact CE2-CG 4.44Å; F39-R264 VanDerWaalsContact CG-CZ 3.46Å; F39-R264 HydrophobicContact CZ-CG 4.49Å; F39-R264 VanDerWaalsContact CZ-NE 3.31Å; P198-R264 PolarHBondContact O-NH1 3.42Å; P198-R264 PolarHBondContact O-NH2 2.87Å; D201-R264 IonicContact OD1-CZ 2.87Å; D201-R264 IonicContact OD1-NH1 3.2Å; D201-R264 PolarHBondContact OD1-NH1 2.88Å; R258-R264 CarbonylContact C-O 3.51Å; R258-R264 WeakPolarHBondContact CA-O 3.06Å; D259-R264 PolarHBondContact N-O 2.83Å; S262-R264 PolarHBondContact O-N 3.36Å; S262-R264 PolarHBondContact OG-N 3.4Å; R264-Y273 HydrophobicContact CB-CE1 4.32Å
265P93.5Very high90.1Very high3 Ų378.8 Ų78.82%0.01942%0.417CS..PPolyproline II helixtrans-55.1149.4169.3-12.820000111.2A245 L246 T256 R258 Y273A245-P265 HydrophobicContact CB-CB 4Å; A245-P265 HydrophobicContact CB-CG 3.83Å; L246-P265 HydrophobicContact CD2-CG 3.68Å; T256-P265 HydrophobicContact CG2-CB 4.1Å; R258-P265 VanDerWaalsContact NH1-CG 3.33Å; P265-Y273 HydrophobicContact CB-CD1 3.7Å; P265-Y273 HydrophobicContact CB-CE1 4.35Å; P265-Y273 HydrophobicContact CB-CG 3.87Å; P265-Y273 HydrophobicContact CG-CD1 3.97Å; P265-Y273 HydrophobicContact CG-CD2 4.02Å; P265-Y273 HydrophobicContact CG-CE1 4.41Å; P265-Y273 HydrophobicContact CG-CE2 4.49Å; P265-Y273 HydrophobicContact CG-CG 3.8Å; P265-Y273 VanDerWaalsContact O-CD1 3.23Å; P265-Y273 WeakPolarHBondContact O-CD1 3.11Å; P265-Y273 WeakPolarHBondContact O-CE1 3.49Å
266P89.4Confident90.1Very high73 Ų7378.5 Ų78.547%0.47442%0.42SS..PPolyproline II helixtrans-62.8142.4171.227.8-34000110.4P257P257-P266 WeakPolarHBondContact O-CD 3.23Å
267L88.4Confident90Very high99 Ų9983.9 Ų83.952%0.51844%0.444SS..BIsolated β-bridgetrans-81.1137.5171.3-67.4171.5000109.6R271 Q272 Y273L267-R271 WeakPolarHBondContact CD2-O 3.25Å; L267-Q272 CarbonylContact C-O 3.52Å; L267-Q272 WeakPolarHBondContact CA-O 2.96Å; L267-Y273 HydrophobicContact CD2-CD1 3.43Å; L267-Y273 VanDerWaalsContact CD2-CD1 3.43Å; L267-Y273 HydrophobicContact CD2-CE1 3.35Å; L267-Y273 HydrophobicContact CD2-CG 4.34Å; L267-Y273 HydrophobicContact CG-CD1 4.15Å; L267-Y273 HydrophobicContact CG-CE1 3.9Å
268N87.1Confident90.1Very high45 Ų4582.8 Ų82.824%0.24143%0.433CS..  trans-77.2-178.2170.373.58.1000111.2E270 R271 Q272N268-E270 PolarHBondContact O-N 2.76Å; N268-E270 VanDerWaalsContact O-N 3.14Å; N268-E270 WeakPolarHBondContact OD1-CA 3.37Å; N268-E270 WeakPolarHBondContact OD1-CB 3.27Å; N268-E270 PolarHBondContact OD1-N 2.75Å; N268-R271 WeakPolarHBondContact O-CA 2.92Å; N268-R271 PolarHBondContact O-N 2.78Å; N268-R271 PolarHBondContact OD1-N 3.28Å; N268-R271 VanDerWaalsContact OD1-N 3.16Å; N268-Q272 VanDerWaalsContact CG-O 3.28Å; N268-Q272 PolarHBondContact N-O 3.09Å; N268-Q272 PolarHBondContact OD1-N 3.26Å; N268-Q272 PolarHBondContact OD1-O 3.09Å
269N86.8Confident90.2Very high172 Ų17280.3 Ų80.392%0.9242%0.424SS*.THydrogen-bonded Turntrans-60.8-24.1179.9-65.3-17.4000113.6R271N269-R271 VanDerWaalsContact C-N 3.26Å
270E84.6Confident90.5Very high134 Ų13478.2 Ų78.263%0.62641%0.413SS*.THydrogen-bonded Turntrans-88.76.7177.3-61.4163-179.700112.1N268 Q272N268-E270 PolarHBondContact O-N 2.76Å; N268-E270 VanDerWaalsContact O-N 3.14Å; N268-E270 WeakPolarHBondContact OD1-CA 3.37Å; N268-E270 WeakPolarHBondContact OD1-CB 3.27Å; N268-E270 PolarHBondContact OD1-N 2.75Å; E270-Q272 VanDerWaalsContact C-N 3.28Å; E270-Q272 HydrophobicContact CB-CG 4.25Å; E270-Q272 PolarHBondContact O-N 2.87Å
271R84.7Confident90.8Very high209 Ų20977.5 Ų77.579%0.78939%0.394SS*.SBendtrans57.639.1-174.2-56.1-176.7176.5-174.5-0.6113L267 N268 N269L267-R271 WeakPolarHBondContact CD2-O 3.25Å; N268-R271 WeakPolarHBondContact O-CA 2.92Å; N268-R271 PolarHBondContact O-N 2.78Å; N268-R271 PolarHBondContact OD1-N 3.28Å; N268-R271 VanDerWaalsContact OD1-N 3.16Å; N269-R271 VanDerWaalsContact C-N 3.26Å
272Q84.8Confident91.3Very high82 Ų8273.6 Ų73.638%0.38338%0.381SS..  trans-115.4150.4173.8-58.7-177.2-10.100110.4L267 N268 E270L267-Q272 CarbonylContact C-O 3.52Å; L267-Q272 WeakPolarHBondContact CA-O 2.96Å; N268-Q272 VanDerWaalsContact CG-O 3.28Å; N268-Q272 PolarHBondContact N-O 3.09Å; N268-Q272 PolarHBondContact OD1-N 3.26Å; N268-Q272 PolarHBondContact OD1-O 3.09Å; E270-Q272 VanDerWaalsContact C-N 3.28Å; E270-Q272 HydrophobicContact CB-CG 4.25Å; E270-Q272 PolarHBondContact O-N 2.87Å
273Y89.5Confident91.9Very high31 Ų3171.3 Ų71.312%0.12236%0.364CS..BIsolated β-bridgetrans-74.8128.5169.8-61.3-40.3000110.2M37 F39 L246 R264 P265 L267M37-Y273 HydrophobicContact CB-CE2 4.25Å; M37-Y273 HydrophobicContact CE-CD2 3.14Å; M37-Y273 HydrophobicContact CE-CE2 3.33Å; M37-Y273 HydrophobicContact CE-CG 3.78Å; M37-Y273 HydrophobicContact SD-CD2 3.23Å; M37-Y273 WeakPolarHBondContact SD-CD2 3.24Å; M37-Y273 HydrophobicContact SD-CE2 3.51Å; M37-Y273 VanDerWaalsContact SD-CE2 3.51Å; M37-Y273 HydrophobicContact SD-CG 4.28Å; F39-Y273 HydrophobicContact CZ-CE2 4.47Å; L246-Y273 HydrophobicContact CD2-CD2 4.12Å; L246-Y273 HydrophobicContact CD2-CE2 4.21Å; L246-Y273 HydrophobicContact CG-CD2 4.42Å; R264-Y273 HydrophobicContact CB-CE1 4.32Å; P265-Y273 HydrophobicContact CB-CD1 3.7Å; P265-Y273 HydrophobicContact CB-CE1 4.35Å; P265-Y273 HydrophobicContact CB-CG 3.87Å; P265-Y273 HydrophobicContact CG-CD1 3.97Å; P265-Y273 HydrophobicContact CG-CD2 4.02Å; P265-Y273 HydrophobicContact CG-CE1 4.41Å; P265-Y273 HydrophobicContact CG-CE2 4.49Å; P265-Y273 HydrophobicContact CG-CG 3.8Å; P265-Y273 VanDerWaalsContact O-CD1 3.23Å; P265-Y273 WeakPolarHBondContact O-CD1 3.11Å; P265-Y273 WeakPolarHBondContact O-CE1 3.49Å; L267-Y273 HydrophobicContact CD2-CD1 3.43Å; L267-Y273 VanDerWaalsContact CD2-CD1 3.43Å; L267-Y273 HydrophobicContact CD2-CE1 3.35Å; L267-Y273 HydrophobicContact CD2-CG 4.34Å; L267-Y273 HydrophobicContact CG-CD1 4.15Å; L267-Y273 HydrophobicContact CG-CE1 3.9Å
274S90.1Very high92.2Very high61 Ų6174.3 Ų74.343%0.42737%0.37SS..PPolyproline II helixtrans-98131.8171.4-660000109.9A245A245-S274 WeakPolarHBondContact CB-O 3.23Å
275A94.6Very high92.5Very high29 Ų2972.3 Ų72.324%0.2436%0.363CS..PPolyproline II helixtrans-68.7149.5172.700000110.6F244 A245 T279 V280F244-A275 HydrophobicContact CB-CB 3.89Å; A245-A275 HydrophobicContact CB-CB 4.48Å; A275-T279 HydrophobicContact CB-CG2 4.37Å; A275-V280 HydrophobicContact CB-CB 4.19Å; A275-V280 HydrophobicContact CB-CG2 4.2Å
276S95.1Very high92.7Very high21 Ų2175.6 Ų75.615%0.14738%0.384CS..PPolyproline II helixtrans-71.315917245.30000112.2R255 T256 N278 T279 V280R255-S276 PolarHBondContact O-OG 3.19Å; T256-S276 VanDerWaalsContact CA-OG 3.32Å; T256-S276 WeakPolarHBondContact CA-OG 3.36Å; T256-S276 PolarHBondContact N-OG 3.25Å; T256-S276 PolarHBondContact OG1-N 2.78Å; T256-S276 PolarHBondContact OG1-OG 2.81Å; S276-N278 PolarHBondContact O-N 3.42Å; S276-N278 PolarHBondContact OG-OD1 2.8Å; S276-T279 WeakPolarHBondContact O-CB 3.32Å; S276-T279 PolarHBondContact O-N 3.36Å; S276-V280 PolarHBondContact O-N 2.92Å; S276-V280 VanDerWaalsContact O-N 3.13Å
277E95.9Very high93.1Very high116 Ų11672.1 Ų72.154%0.54236%0.361SS..THydrogen-bonded Turntrans-57.3-24.6178.8-67-66.5133.100113.3T279 V280 R281 V302E277-T279 PolarHBondContact O-N 2.79Å; E277-V280 WeakPolarHBondContact CA-O 3.4Å; E277-R281 HydrophobicContact CB-CG 4.23Å; E277-R281 WeakPolarHBondContact O-CD 3.42Å; E277-R281 WeakPolarHBondContact O-CG 3.13Å; E277-R281 PolarHBondContact O-NE 2.96Å; E277-R281 PolarHBondContact O-NH2 2.97Å; E277-R281 WeakPolarHBondContact OE2-CB 3.47Å; E277-R281 WeakPolarHBondContact OE2-CD 3.32Å; E277-R281 WeakPolarHBondContact OE2-CG 3.46Å; E277-R281 IonicContact OE2-NE 2.76Å; E277-V302 WeakPolarHBondContact O-CG2 3.24Å
278N95.6Very high93.6Very high73 Ų7369.8 Ų69.839%0.3935%0.351SS..THydrogen-bonded Turntrans-73-3.3174.366.93.7000114.3R255 S276R255-N278 PolarHBondContact O-ND2 2.96Å; S276-N278 PolarHBondContact O-N 3.42Å; S276-N278 PolarHBondContact OG-OD1 2.8Å
279T97.7Very high94.1Very high0 Ų067.9 Ų67.90%034%0.341CS..THydrogen-bonded Turntrans-119.6-53.5-177.5-54.40000110.2M247 R255 A275 S276 E277 F301 V302 T303M247-T279 HydrophobicContact CE-CG2 4.36Å; M247-T279 HydrophobicContact SD-CG2 3.6Å; M247-T279 VanDerWaalsContact SD-CG2 3.6Å; R255-T279 WeakPolarHBondContact CB-OG1 3.19Å; R255-T279 WeakPolarHBondContact CD-OG1 3.41Å; A275-T279 HydrophobicContact CB-CG2 4.37Å; S276-T279 WeakPolarHBondContact O-CB 3.32Å; S276-T279 PolarHBondContact O-N 3.36Å; E277-T279 PolarHBondContact O-N 2.79Å; T279-F301 WeakPolarHBondContact O-CA 3.38Å; T279-V302 PolarHBondContact O-N 3.42Å; T279-T303 HydrophobicContact CG2-CG2 3.88Å
280V97.3Very high94.6Very high13 Ų1361.5 Ų61.58%0.07931%0.312CS..EExtended strand (participates in β ladder)trans-134.1135.5178.9176.60000109.2F244 A275 S276 E277 M299 S300 F301 I324F244-V280 HydrophobicContact CB-CG2 4.38Å; F244-V280 HydrophobicContact CD2-CG2 3.98Å; F244-V280 HydrophobicContact CG-CG2 4.49Å; A275-V280 HydrophobicContact CB-CB 4.19Å; A275-V280 HydrophobicContact CB-CG2 4.2Å; S276-V280 PolarHBondContact O-N 2.92Å; S276-V280 VanDerWaalsContact O-N 3.13Å; E277-V280 WeakPolarHBondContact CA-O 3.4Å; V280-M299 HydrophobicContact CG1-CG 3.17Å; V280-M299 HydrophobicContact CG1-SD 3.7Å; V280-S300 WeakPolarHBondContact CA-O 3.3Å; V280-F301 HydrophobicContact CG2-CD1 3.79Å; V280-F301 HydrophobicContact CG2-CE1 3.98Å; V280-I324 HydrophobicContact CG1-CD1 4.23Å; V280-I324 HydrophobicContact CG2-CD1 4.2Å
281R96.8Very high95.3Very high113 Ų11357.3 Ų57.343%0.42630%0.301SS..EExtended strand (participates in β ladder)trans-130.4165.5175-54.6-163.5178.6170.5-0.3111.1E277 I283 M299 S300 V302E277-R281 HydrophobicContact CB-CG 4.23Å; E277-R281 WeakPolarHBondContact O-CD 3.42Å; E277-R281 WeakPolarHBondContact O-CG 3.13Å; E277-R281 PolarHBondContact O-NE 2.96Å; E277-R281 PolarHBondContact O-NH2 2.97Å; E277-R281 WeakPolarHBondContact OE2-CB 3.47Å; E277-R281 WeakPolarHBondContact OE2-CD 3.32Å; E277-R281 WeakPolarHBondContact OE2-CG 3.46Å; E277-R281 IonicContact OE2-NE 2.76Å; R281-I283 HydrophobicContact CB-CG1 4.4Å; R281-M299 CarbonylContact O-C 3.56Å; R281-M299 WeakPolarHBondContact O-CA 3.31Å; R281-S300 PolarHBondContact N-O 3.06Å; R281-S300 PolarHBondContact O-N 3.41Å; R281-V302 HydrophobicContact CB-CG1 4.35Å; R281-V302 HydrophobicContact CG-CG1 3.96Å; R281-V302 HydrophobicContact CG-CG2 3.98Å
282I97.5Very high95.9Very high119 Ų11948.7 Ų48.761%0.6128%0.276SS*.EExtended strand (participates in β ladder)trans-91.7120.9161.6-59.8177.3000108.4P297 F298I282-P297 HydrophobicContact CG2-CB 3.81Å; I282-F298 CarbonylContact C-O 3.59Å; I282-F298 VanDerWaalsContact CA-O 3.28Å; I282-F298 WeakPolarHBondContact CA-O 3.41Å
283I98.2Very high96.5Very high20 Ų2050.1 Ų50.110%0.10329%0.291CS..EExtended strand (participates in β ladder)trans-113.5126.8176.6-57.5-177.2000108.8R281 R285 F298 V302 D320R281-I283 HydrophobicContact CB-CG1 4.4Å; I283-R285 PolarHBondContact O-N 3.04Å; I283-F298 PolarHBondContact N-O 2.82Å; I283-F298 PolarHBondContact O-N 2.87Å; I283-V302 HydrophobicContact CD1-CG1 4.26Å; I283-D320 HydrophobicContact CD1-CB 4.38Å
284N98.1Very high97Very high103 Ų10352 Ų5255%0.55130%0.3SS*.EExtended strand (participates in β ladder)trans-84112.3175.1-79.1-52.7000110S295N284-S295 WeakPolarHBondContact CB-OG 3.42Å
285R97.6Very high97.3Very high3 Ų352.6 Ų52.61%0.01130%0.304CS..EExtended strand (participates in β ladder)trans-88.6136.5178.3-61.9-63.2-172.2-162.5-4.4111I283 W287 S295 K296 F298 D320 G321 D323 M393I283-R285 PolarHBondContact O-N 3.04Å; R285-W287 HydrophobicContact CB-CE3 4.14Å; R285-W287 HydrophobicContact CB-CZ3 4.4Å; R285-W287 PolarHBondContact O-N 3.31Å; R285-S295 WeakPolarHBondContact O-CA 3.46Å; R285-K296 PolarHBondContact N-O 3.27Å; R285-K296 PolarHBondContact O-N 3.21Å; R285-F298 HydrophobicContact CB-CD2 3.97Å; R285-F298 HydrophobicContact CB-CE2 4.06Å; R285-F298 HydrophobicContact CG-CD2 3.4Å; R285-F298 HydrophobicContact CG-CE2 3.85Å; R285-F298 HydrophobicContact CG-CG 4.25Å; R285-D320 IonicContact CZ-OD1 2.62Å; R285-D320 IonicContact NH1-OD1 3.89Å; R285-D320 PolarHBondContact NH1-OD1 3.33Å; R285-D320 IonicContact NH1-OD2 3.86Å; R285-D320 IonicContact NH2-OD1 3.8Å; R285-D320 PolarHBondContact NH2-OD1 3.15Å; R285-G321 PolarHBondContact NH2-O 2.86Å; R285-D323 IonicContact CZ-OD1 3.01Å; R285-D323 IonicContact CZ-OD2 3.27Å; R285-D323 IonicContact NE-OD1 2.89Å; R285-D323 PolarHBondContact NE-OD1 2.92Å; R285-D323 IonicContact NE-OD2 3.55Å; R285-D323 PolarHBondContact NE-OD2 2.97Å; R285-D323 IonicContact NH2-OD1 2.83Å; R285-D323 PolarHBondContact NH2-OD1 3.11Å; R285-D323 IonicContact NH2-OD2 3.92Å; R285-M393 WeakPolarHBondContact CD-O 3.39Å
286P97.3Very high97.4Very high71 Ų7152.1 Ų52.146%0.46130%0.297SS..EExtended strand (participates in β ladder)trans-63.9125.5168.627.9-33.8000109.7E394P286-E394 HydrophobicContact CG-CG 4.26Å
287W98Very high97.5Very high0 Ų054.6 Ų54.60%031%0.313CS..EExtended strand (participates in β ladder)trans-128.899.8-169.6-150.5-100.8000111.7R285 F294 K296 F298 T443 D460R285-W287 HydrophobicContact CB-CE3 4.14Å; R285-W287 HydrophobicContact CB-CZ3 4.4Å; R285-W287 PolarHBondContact O-N 3.31Å; W287-F294 HydrophobicContact CB-CB 4.23Å; W287-F294 PolarHBondContact N-O 3.43Å; W287-F294 PolarHBondContact O-N 2.95Å; W287-K296 HydrophobicContact CB-CB 4.05Å; W287-K296 HydrophobicContact CD2-CB 3.99Å; W287-K296 HydrophobicContact CD2-CD 4.21Å; W287-K296 HydrophobicContact CE3-CB 4.21Å; W287-K296 HydrophobicContact CG-CB 3.93Å; W287-K296 HydrophobicContact CZ2-CD 4.14Å; W287-F298 HydrophobicContact CE3-CE2 4.13Å; W287-F298 HydrophobicContact CH2-CE2 4.03Å; W287-F298 AromaticContact CH2-CZ 3.67Å; W287-F298 HydrophobicContact CH2-CZ 3.67Å; W287-F298 HydrophobicContact CZ2-CZ 4.42Å; W287-F298 AromaticContact CZ3-CE2 3.66Å; W287-F298 HydrophobicContact CZ3-CE2 3.66Å; W287-F298 AromaticContact CZ3-CZ 3.78Å; W287-F298 HydrophobicContact CZ3-CZ 3.78Å; W287-T443 PolarHBondContact NE1-O 2.84Å; W287-D460 WeakPolarHBondContact CH2-OD2 3.39Å; W287-D460 HydrophobicContact CZ2-CB 4.06Å
288V98.4Very high97.6Very high50 Ų5049.1 Ų49.130%0.30329%0.287SS..EExtended strand (participates in β ladder)trans-100.2134.6-179.9-175.90000109.7T293 S395 Y397 A398V288-T293 HydrophobicContact CG2-CG2 4.31Å; V288-S395 PolarHBondContact N-OG 3.33Å; V288-S395 VanDerWaalsContact O-CB 3.32Å; V288-S395 WeakPolarHBondContact O-CB 3.24Å; V288-S395 PolarHBondContact O-OG 2.87Å; V288-Y397 HydrophobicContact CG1-CD1 4.12Å; V288-Y397 HydrophobicContact CG1-CE1 4.28Å; V288-A398 HydrophobicContact CB-CB 4.18Å
289T98.1Very high97.6Very high6 Ų648.5 Ų48.54%0.03728%0.282CS..  trans-132.3179.8174.977.20000109.6A291 G292 F294 P442 T443 Q445 Y446T289-A291 PolarHBondContact O-N 2.86Å; T289-A291 WeakPolarHBondContact OG1-CB 3.34Å; T289-A291 PolarHBondContact OG1-N 3.38Å; T289-A291 VanDerWaalsContact OG1-N 3.07Å; T289-G292 PolarHBondContact N-O 3.17Å; T289-G292 PolarHBondContact O-N 3.35Å; T289-G292 PolarHBondContact OG1-N 3.23Å; T289-F294 HydrophobicContact CG2-CD2 4.32Å; T289-F294 HydrophobicContact CG2-CE2 4.32Å; T289-F294 WeakPolarHBondContact OG1-CE2 3.35Å; T289-P442 PolarHBondContact OG1-O 3.46Å; T289-T443 WeakPolarHBondContact CG2-O 3.43Å; T289-Q445 VanDerWaalsContact CB-O 3.27Å; T289-Q445 WeakPolarHBondContact CB-O 3.47Å; T289-Y446 HydrophobicContact CG2-CD1 4.21Å; T289-Y446 HydrophobicContact CG2-CE1 3.91Å
290A97.4Very high97.7Very high37 Ų3748.5 Ų48.531%0.30628%0.282SS..SBendtrans-66.4-21.9170.600000112Y397 Q445 F447A290-Y397 HydrophobicContact CB-CE2 4.19Å; A290-Q445 VanDerWaalsContact CB-O 3.31Å; A290-Q445 WeakPolarHBondContact CB-O 3.39Å; A290-Q445 PolarHBondContact N-O 3.12Å; A290-F447 WeakPolarHBondContact CB-O 3.34Å
291A97.6Very high97.7Very high47 Ų4748 Ų4839%0.38828%0.279SS..SBendtrans-85-19.9179.900000114.1T289 F294 P442 Q445T289-A291 PolarHBondContact O-N 2.86Å; T289-A291 WeakPolarHBondContact OG1-CB 3.34Å; T289-A291 PolarHBondContact OG1-N 3.38Å; T289-A291 VanDerWaalsContact OG1-N 3.07Å; A291-F294 HydrophobicContact CB-CZ 4.47Å; A291-P442 HydrophobicContact CB-CB 4.07Å; A291-Q445 HydrophobicContact CB-CB 4.06Å
292G97.9Very high97.8Very high27 Ų2743.6 Ų43.628%0.27827%0.265SS..  trans157.1-163.7-178.700000114.6T289T289-G292 PolarHBondContact N-O 3.17Å; T289-G292 PolarHBondContact O-N 3.35Å; T289-G292 PolarHBondContact OG1-N 3.23Å
293T98.4Very high97.8Very high113 Ų11338 Ų3869%0.69324%0.236SC*.EExtended strand (participates in β ladder)trans-114.8131.7175.9-59.40000109.4V288V288-T293 HydrophobicContact CG2-CG2 4.31Å
294F98.2Very high97.8Very high69 Ų6941 Ų4130%0.30326%0.257SS..EExtended strand (participates in β ladder)trans-134.1174.1-175.3-50.4-90.3000110.4W287 T289 A291 P442 T443W287-F294 HydrophobicContact CB-CB 4.23Å; W287-F294 PolarHBondContact N-O 3.43Å; W287-F294 PolarHBondContact O-N 2.95Å; T289-F294 HydrophobicContact CG2-CD2 4.32Å; T289-F294 HydrophobicContact CG2-CE2 4.32Å; T289-F294 WeakPolarHBondContact OG1-CE2 3.35Å; A291-F294 HydrophobicContact CB-CZ 4.47Å; F294-P442 HydrophobicContact CE1-CB 3.94Å; F294-P442 HydrophobicContact CE2-CB 4.3Å; F294-P442 HydrophobicContact CZ-CB 3.49Å; F294-P442 VanDerWaalsContact CZ-CB 3.49Å; F294-T443 HydrophobicContact CB-CG2 4.15Å; F294-T443 HydrophobicContact CD1-CG2 4.07Å; F294-T443 HydrophobicContact CD2-CG2 4.18Å; F294-T443 HydrophobicContact CG-CG2 3.87Å
295S97.3Very high97.8Very high74 Ų7436.9 Ų36.952%0.51724%0.237SC..EExtended strand (participates in β ladder)trans-120.2119.1165.9176.40000107.5N284 R285N284-S295 WeakPolarHBondContact CB-OG 3.42Å; R285-S295 WeakPolarHBondContact O-CA 3.46Å
296K96.6Very high97.8Very high19 Ų1936.8 Ų36.88%0.08324%0.237CC..EExtended strand (participates in β ladder)trans-105.6121.2179.2-171.4172-179.5177.30109.3R285 W287 F298 N326 E327 D460R285-K296 PolarHBondContact N-O 3.27Å; R285-K296 PolarHBondContact O-N 3.21Å; W287-K296 HydrophobicContact CB-CB 4.05Å; W287-K296 HydrophobicContact CD2-CB 3.99Å; W287-K296 HydrophobicContact CD2-CD 4.21Å; W287-K296 HydrophobicContact CE3-CB 4.21Å; W287-K296 HydrophobicContact CG-CB 3.93Å; W287-K296 HydrophobicContact CZ2-CD 4.14Å; K296-F298 HydrophobicContact CB-CD2 4.47Å; K296-F298 HydrophobicContact CB-CE2 3.86Å; K296-F298 HydrophobicContact CD-CE2 3.72Å; K296-F298 HydrophobicContact CD-CZ 3.7Å; K296-F298 HydrophobicContact CG-CD2 4.26Å; K296-F298 HydrophobicContact CG-CE2 3.61Å; K296-F298 HydrophobicContact CG-CZ 4.09Å; K296-F298 WeakPolarHBondContact O-CD2 3.46Å; K296-N326 PolarHBondContact NZ-ND2 2.65Å; K296-E327 IonicContact NZ-OE1 3.95Å; K296-E327 PolarHBondContact NZ-OE1 2.98Å; K296-D460 IonicContact NZ-OD1 3.75Å; K296-D460 PolarHBondContact NZ-OD1 3.25Å
297P97.2Very high97.9Very high74 Ų7434 Ų3448%0.48122%0.218SC..EExtended strand (participates in β ladder)trans-77.4132.8176.930.4-32.6000110.4I282I282-P297 HydrophobicContact CG2-CB 3.81Å
298F97.4Very high97.9Very high1 Ų140 Ų400%0.00425%0.246CC..EExtended strand (participates in β ladder)trans-120.7140.5171.6-74.4-95.8000109.7I282 I283 R285 W287 K296 D323 N326 E338I282-F298 CarbonylContact C-O 3.59Å; I282-F298 VanDerWaalsContact CA-O 3.28Å; I282-F298 WeakPolarHBondContact CA-O 3.41Å; I283-F298 PolarHBondContact N-O 2.82Å; I283-F298 PolarHBondContact O-N 2.87Å; R285-F298 HydrophobicContact CB-CD2 3.97Å; R285-F298 HydrophobicContact CB-CE2 4.06Å; R285-F298 HydrophobicContact CG-CD2 3.4Å; R285-F298 HydrophobicContact CG-CE2 3.85Å; R285-F298 HydrophobicContact CG-CG 4.25Å; W287-F298 HydrophobicContact CE3-CE2 4.13Å; W287-F298 HydrophobicContact CH2-CE2 4.03Å; W287-F298 AromaticContact CH2-CZ 3.67Å; W287-F298 HydrophobicContact CH2-CZ 3.67Å; W287-F298 HydrophobicContact CZ2-CZ 4.42Å; W287-F298 AromaticContact CZ3-CE2 3.66Å; W287-F298 HydrophobicContact CZ3-CE2 3.66Å; W287-F298 AromaticContact CZ3-CZ 3.78Å; W287-F298 HydrophobicContact CZ3-CZ 3.78Å; K296-F298 HydrophobicContact CB-CD2 4.47Å; K296-F298 HydrophobicContact CB-CE2 3.86Å; K296-F298 HydrophobicContact CD-CE2 3.72Å; K296-F298 HydrophobicContact CD-CZ 3.7Å; K296-F298 HydrophobicContact CG-CD2 4.26Å; K296-F298 HydrophobicContact CG-CE2 3.61Å; K296-F298 HydrophobicContact CG-CZ 4.09Å; K296-F298 WeakPolarHBondContact O-CD2 3.46Å; F298-D323 HydrophobicContact CB-CB 4.12Å; F298-D323 HydrophobicContact CD1-CB 3.92Å; F298-D323 HydrophobicContact CG-CB 4.22Å; F298-N326 WeakPolarHBondContact CD1-OD1 3.49Å; F298-N326 WeakPolarHBondContact CE1-OD1 3.47Å; F298-E338 HydrophobicContact CE1-CG 4.21Å
299M96.9Very high97.9Very high60 Ų6038.4 Ų38.430%0.29624%0.235SC..EExtended strand (participates in β ladder)trans-73.1131.2160.5-172.7-178.9-69.300107.1V280 R281 I324V280-M299 HydrophobicContact CG1-CG 3.17Å; V280-M299 HydrophobicContact CG1-SD 3.7Å; R281-M299 CarbonylContact O-C 3.56Å; R281-M299 WeakPolarHBondContact O-CA 3.31Å; M299-I324 HydrophobicContact CB-CB 4.28Å; M299-I324 HydrophobicContact CG-CB 4.44Å; M299-I324 HydrophobicContact CG-CD1 3.94Å; M299-I324 WeakPolarHBondContact O-CA 3.44Å; M299-I324 VanDerWaalsContact O-CB 3.31Å; M299-I324 WeakPolarHBondContact O-CB 3.49Å; M299-I324 WeakPolarHBondContact O-CG1 3.31Å; M299-I324 PolarHBondContact O-N 2.81Å; M299-I324 HydrophobicContact SD-CD1 4.15Å
300S98.4Very high97.9Very high0 Ų038.1 Ų38.10%023%0.234CC..EExtended strand (participates in β ladder)trans-136.6136.8-174.9-44.70000111.1V280 R281 L322 D323V280-S300 WeakPolarHBondContact CA-O 3.3Å; R281-S300 PolarHBondContact N-O 3.06Å; R281-S300 PolarHBondContact O-N 3.41Å; S300-L322 CarbonylContact C-O 3.59Å; S300-L322 VanDerWaalsContact CA-O 3.26Å; S300-L322 WeakPolarHBondContact CA-O 3.46Å; S300-D323 WeakPolarHBondContact CB-OD1 3.45Å; S300-D323 PolarHBondContact OG-OD1 3.13Å
301F98.4Very high98Very high1 Ų141 Ų410%0.00424%0.236CC..EExtended strand (participates in β ladder)trans-71.5134.4167.1-69.5-71.8000110.4F239 F244 T279 V280 L306 G321 L322 I324 F337 F364F239-F301 HydrophobicContact CZ-CE2 4.08Å; F239-F301 HydrophobicContact CZ-CZ 4.34Å; F244-F301 HydrophobicContact CD1-CE1 4.05Å; F244-F301 HydrophobicContact CD1-CZ 4.28Å; F244-F301 AromaticContact CD2-CE1 3.84Å; F244-F301 HydrophobicContact CD2-CE1 3.84Å; F244-F301 HydrophobicContact CD2-CZ 4.11Å; F244-F301 AromaticContact CE1-CE1 3.98Å; F244-F301 HydrophobicContact CE1-CE1 3.98Å; F244-F301 AromaticContact CE1-CZ 3.74Å; F244-F301 HydrophobicContact CE1-CZ 3.74Å; F244-F301 AromaticContact CE2-CE1 3.75Å; F244-F301 HydrophobicContact CE2-CE1 3.75Å; F244-F301 AromaticContact CE2-CZ 3.52Å; F244-F301 HydrophobicContact CE2-CZ 3.52Å; F244-F301 HydrophobicContact CG-CE1 4.02Å; F244-F301 HydrophobicContact CG-CZ 4.48Å; F244-F301 AromaticContact CZ-CE1 3.86Å; F244-F301 HydrophobicContact CZ-CE1 3.86Å; F244-F301 HydrophobicContact CZ-CE2 4.43Å; F244-F301 AromaticContact CZ-CZ 3.35Å; F244-F301 HydrophobicContact CZ-CZ 3.35Å; T279-F301 WeakPolarHBondContact O-CA 3.38Å; V280-F301 HydrophobicContact CG2-CD1 3.79Å; V280-F301 HydrophobicContact CG2-CE1 3.98Å; F301-L306 HydrophobicContact CB-CD2 3.43Å; F301-L306 VanDerWaalsContact CB-CD2 3.43Å; F301-L306 HydrophobicContact CD1-CD2 4.5Å; F301-L306 HydrophobicContact CD2-CD2 3.82Å; F301-L306 HydrophobicContact CG-CD2 3.7Å; F301-G321 CarbonylContact O-C 3.49Å; F301-G321 WeakPolarHBondContact O-CA 3.46Å; F301-L322 PolarHBondContact N-O 3.25Å; F301-L322 PolarHBondContact O-N 3.4Å; F301-I324 HydrophobicContact CD1-CD1 4Å; F301-I324 HydrophobicContact CD2-CD1 3.53Å; F301-I324 HydrophobicContact CD2-CG1 3.5Å; F301-I324 VanDerWaalsContact CD2-CG1 3.5Å; F301-I324 HydrophobicContact CE1-CD1 3.9Å; F301-I324 HydrophobicContact CE2-CD1 3.43Å; F301-I324 VanDerWaalsContact CE2-CD1 3.43Å; F301-I324 HydrophobicContact CE2-CG1 3.58Å; F301-I324 HydrophobicContact CG-CD1 3.83Å; F301-I324 HydrophobicContact CG-CG1 4.17Å; F301-I324 HydrophobicContact CZ-CD1 3.64Å; F301-I324 HydrophobicContact CZ-CG1 4.29Å; F301-F337 HydrophobicContact CD2-CD1 4.11Å; F301-F337 AromaticContact CD2-CE1 3.8Å; F301-F337 HydrophobicContact CD2-CE1 3.8Å; F301-F337 HydrophobicContact CE2-CD1 4.01Å; F301-F337 AromaticContact CE2-CE1 3.73Å; F301-F337 HydrophobicContact CE2-CE1 3.73Å; F301-F364 HydrophobicContact CE1-CD2 4.02Å; F301-F364 AromaticContact CE1-CE2 3.74Å; F301-F364 HydrophobicContact CE1-CE2 3.74Å; F301-F364 HydrophobicContact CE2-CD2 4.48Å; F301-F364 AromaticContact CZ-CD2 3.9Å; F301-F364 HydrophobicContact CZ-CD2 3.9Å; F301-F364 AromaticContact CZ-CE2 3.72Å; F301-F364 HydrophobicContact CZ-CE2 3.72Å
302V98.1Very high98Very high22 Ų2245.2 Ų45.213%0.13325%0.246CC..  trans-121.917.2178.7-57.80000112.7E277 T279 R281 I283 D320E277-V302 WeakPolarHBondContact O-CG2 3.24Å; T279-V302 PolarHBondContact O-N 3.42Å; R281-V302 HydrophobicContact CB-CG1 4.35Å; R281-V302 HydrophobicContact CG-CG1 3.96Å; R281-V302 HydrophobicContact CG-CG2 3.98Å; I283-V302 HydrophobicContact CD1-CG1 4.26Å; V302-D320 WeakPolarHBondContact CG1-O 3.39Å
303T98.2Very high98Very high0 Ų045 Ų450%024%0.238CC..  trans-72.6148.5-177.358.50000112.1M247 T279 L307 D367M247-T303 HydrophobicContact CE-CG2 4.28Å; T279-T303 HydrophobicContact CG2-CG2 3.88Å; T303-L307 VanDerWaalsContact O-CB 3.25Å; T303-L307 WeakPolarHBondContact O-CB 3.46Å; T303-L307 PolarHBondContact O-N 3.46Å; T303-D367 VanDerWaalsContact C-OD2 3.29Å; T303-D367 WeakPolarHBondContact CB-OD2 2.97Å; T303-D367 HydrophobicContact CG2-CB 4.22Å; T303-D367 WeakPolarHBondContact OG1-CB 3.49Å; T303-D367 VanDerWaalsContact OG1-CG 3.29Å; T303-D367 PolarHBondContact OG1-OD2 3.26Å
304P98Very high98Very high84 Ų8439.7 Ų39.755%0.54521%0.205SC..Hα-helixtrans-61.9-51.7-165-25.935.5000115.4L307 E308 D367P304-L307 PolarHBondContact O-N 2.72Å; P304-E308 WeakPolarHBondContact O-CB 3.42Å; P304-E308 PolarHBondContact O-N 2.94Å; P304-D367 WeakPolarHBondContact CD-OD1 3.39Å
305A98.3Very high98Very high16 Ų1641 Ų4113%0.13222%0.215CC..Hα-helixtrans-68.7-41.1-174.400000111.3E308 E309 A363 T366 D367A305-E308 PolarHBondContact O-N 3.32Å; A305-E309 PolarHBondContact O-N 3.32Å; A305-A363 HydrophobicContact CB-CB 4.25Å; A305-T366 HydrophobicContact CB-CG2 4.18Å; A305-D367 WeakPolarHBondContact CB-OD1 3.45Å; A305-D367 PolarHBondContact N-OD1 3.46Å; A305-D367 VanDerWaalsContact N-OD1 3.16Å; A305-D367 PolarHBondContact N-OD2 2.93Å
306L98.3Very high98.1Very high1 Ų137.5 Ų37.51%0.00519%0.191CC..Hα-helixtrans-62.7-45.1177.8-177.564.8000111.1F301 E309 A310 L322 F337 L360 A363 D367F301-L306 HydrophobicContact CB-CD2 3.43Å; F301-L306 VanDerWaalsContact CB-CD2 3.43Å; F301-L306 HydrophobicContact CD1-CD2 4.5Å; F301-L306 HydrophobicContact CD2-CD2 3.82Å; F301-L306 HydrophobicContact CG-CD2 3.7Å; L306-E309 PolarHBondContact O-N 2.78Å; L306-A310 VanDerWaalsContact O-CB 3.31Å; L306-A310 WeakPolarHBondContact O-CB 3.35Å; L306-A310 PolarHBondContact O-N 3.22Å; L306-L322 HydrophobicContact CD1-CD2 3.87Å; L306-L322 HydrophobicContact CD2-CD2 4.19Å; L306-L322 HydrophobicContact CG-CD2 4.06Å; L306-F337 HydrophobicContact CD1-CE1 4.13Å; L306-F337 HydrophobicContact CD1-CZ 3.85Å; L306-F337 HydrophobicContact CD2-CE1 3.97Å; L306-F337 HydrophobicContact CD2-CZ 4.4Å; L306-L360 HydrophobicContact CD1-CB 4.03Å; L306-L360 HydrophobicContact CD1-CD2 4.01Å; L306-L360 VanDerWaalsContact CD1-O 3.24Å; L306-L360 WeakPolarHBondContact CD1-O 3.49Å; L306-A363 HydrophobicContact CB-CB 4.27Å; L306-A363 HydrophobicContact CD1-CB 4.25Å; L306-D367 WeakPolarHBondContact CB-OD2 3.49Å; L306-D367 PolarHBondContact N-OD2 2.66Å
307L98.3Very high98.2Very high13 Ų1341 Ų417%0.06822%0.215CC..Hα-helixtrans-68-36.9179.4-166.458.6000111.8T303 P304 A310 R311 L319T303-L307 VanDerWaalsContact O-CB 3.25Å; T303-L307 WeakPolarHBondContact O-CB 3.46Å; T303-L307 PolarHBondContact O-N 3.46Å; P304-L307 PolarHBondContact O-N 2.72Å; L307-A310 PolarHBondContact O-N 3.13Å; L307-R311 VanDerWaalsContact CD2-NH2 3.34Å; L307-R311 HydrophobicContact CG-CG 4.47Å; L307-R311 WeakPolarHBondContact O-CB 3.37Å; L307-R311 WeakPolarHBondContact O-CD 3.11Å; L307-R311 WeakPolarHBondContact O-CG 3.47Å; L307-R311 PolarHBondContact O-N 2.79Å; L307-L319 HydrophobicContact CD1-CB 4.32Å; L307-L319 HydrophobicContact CD1-CD2 4.11Å; L307-L319 HydrophobicContact CD1-CG 3.92Å
308E98.5Very high98.2Very high125 Ų12543.7 Ų43.758%0.58423%0.226SC*.Hα-helixtrans-60-51173.6-175.8-177.6172.400111.8P304 A305 A310 R311 K312P304-E308 WeakPolarHBondContact O-CB 3.42Å; P304-E308 PolarHBondContact O-N 2.94Å; A305-E308 PolarHBondContact O-N 3.32Å; E308-A310 VanDerWaalsContact C-N 3.34Å; E308-A310 PolarHBondContact O-N 2.94Å; E308-R311 PolarHBondContact O-N 3.45Å; E308-K312 WeakPolarHBondContact O-CB 3.39Å; E308-K312 PolarHBondContact O-N 3.31Å
309E98.6Very high98.2Very high18 Ų1843.7 Ų43.78%0.08423%0.226CC..Hα-helixtrans-64.9-37.8179.2-70.2-64.8168.900111.8A305 L306 K312 H313 R359 L360 A363 Y375A305-E309 PolarHBondContact O-N 3.32Å; L306-E309 PolarHBondContact O-N 2.78Å; E309-K312 PolarHBondContact O-N 3.01Å; E309-H313 VanDerWaalsContact O-CB 3.29Å; E309-H313 WeakPolarHBondContact O-CB 3.23Å; E309-H313 PolarHBondContact O-N 2.99Å; E309-R359 HydrophobicContact CB-CB 4.45Å; E309-R359 HydrophobicContact CG-CB 4.19Å; E309-R359 IonicContact OE1-CZ 3.44Å; E309-R359 VanDerWaalsContact OE1-CZ 3.25Å; E309-R359 IonicContact OE1-NE 3.25Å; E309-R359 PolarHBondContact OE1-NE 2.79Å; E309-R359 IonicContact OE1-NH2 3.3Å; E309-R359 PolarHBondContact OE1-NH2 3.07Å; E309-R359 WeakPolarHBondContact OE2-CD 3.32Å; E309-R359 IonicContact OE2-CZ 3.6Å; E309-R359 IonicContact OE2-NE 3.89Å; E309-R359 PolarHBondContact OE2-NE 3.47Å; E309-L360 HydrophobicContact CB-CD2 4.14Å; E309-A363 HydrophobicContact CB-CB 4.33Å; E309-A363 HydrophobicContact CG-CB 4.06Å; E309-Y375 HydrophobicContact CG-CE1 4.47Å
310A98.7Very high98.3Very high0 Ų044 Ų440%023%0.229CC..Hα-helixtrans-63.7-49.9174.600000112.2L306 L307 E308 K312 H313 F314 L319 L360L306-A310 VanDerWaalsContact O-CB 3.31Å; L306-A310 WeakPolarHBondContact O-CB 3.35Å; L306-A310 PolarHBondContact O-N 3.22Å; L307-A310 PolarHBondContact O-N 3.13Å; E308-A310 VanDerWaalsContact C-N 3.34Å; E308-A310 PolarHBondContact O-N 2.94Å; A310-K312 VanDerWaalsContact C-N 3.26Å; A310-K312 PolarHBondContact O-N 2.96Å; A310-H313 PolarHBondContact O-N 2.79Å; A310-F314 HydrophobicContact CB-CD2 4.22Å; A310-F314 HydrophobicContact CB-CE2 4.19Å; A310-F314 WeakPolarHBondContact O-CD2 3.48Å; A310-F314 PolarHBondContact O-N 3.47Å; A310-L319 HydrophobicContact CB-CD2 3.65Å; A310-L360 HydrophobicContact CB-CD2 3.8Å
311R98.7Very high98.3Very high96 Ų9644 Ų4436%0.36223%0.229SC..Hα-helixtrans-54.9-44.7177-74.6170.5173.2165.7-1.5111.4L307 E308 N315 C316 P317 L319L307-R311 VanDerWaalsContact CD2-NH2 3.34Å; L307-R311 HydrophobicContact CG-CG 4.47Å; L307-R311 WeakPolarHBondContact O-CB 3.37Å; L307-R311 WeakPolarHBondContact O-CD 3.11Å; L307-R311 WeakPolarHBondContact O-CG 3.47Å; L307-R311 PolarHBondContact O-N 2.79Å; E308-R311 PolarHBondContact O-N 3.45Å; R311-N315 CarbonylContact O-C 3.45Å; R311-N315 VanDerWaalsContact O-CA 3.3Å; R311-N315 WeakPolarHBondContact O-CA 3.16Å; R311-N315 PolarHBondContact O-N 3.21Å; R311-C316 WeakPolarHBondContact CA-O 3.34Å; R311-C316 WeakPolarHBondContact CB-O 3.46Å; R311-C316 VanDerWaalsContact CG-O 3.25Å; R311-C316 WeakPolarHBondContact CG-O 3.13Å; R311-C316 PolarHBondContact O-N 3.05Å; R311-P317 WeakPolarHBondContact CD-O 3.08Å; R311-P317 PolarHBondContact NE-O 3.28Å; R311-L319 HydrophobicContact CG-CB 3.8Å; R311-L319 PolarHBondContact NE-O 2.63Å; R311-L319 PolarHBondContact NH2-O 3.46Å
312K98.4Very high98.3Very high136 Ų13644 Ų4459%0.59123%0.229SC*.Hα-helixtrans-67.1-44179-178.7-178.4177.8-176.80112.5E308 E309 A310E308-K312 WeakPolarHBondContact O-CB 3.39Å; E308-K312 PolarHBondContact O-N 3.31Å; E309-K312 PolarHBondContact O-N 3.01Å; A310-K312 VanDerWaalsContact C-N 3.26Å; A310-K312 PolarHBondContact O-N 2.96Å
313H98Very high98.3Very high24 Ų2443 Ų4311%0.11122%0.223CC..Hα-helixtrans-68.2-50.6-177.9-17979.4000112.1E309 A310 N315 W381 Y383 K385 N386E309-H313 VanDerWaalsContact O-CB 3.29Å; E309-H313 WeakPolarHBondContact O-CB 3.23Å; E309-H313 PolarHBondContact O-N 2.99Å; A310-H313 PolarHBondContact O-N 2.79Å; H313-N315 PolarHBondContact O-N 3.05Å; H313-W381 HydrophobicContact CB-CZ3 4.42Å; H313-W381 AromaticContact CD2-CE3 3.51Å; H313-W381 AromaticContact CD2-CH2 3.63Å; H313-W381 AromaticContact CD2-CZ3 3.13Å; H313-W381 WeakPolarHBondContact CD2-CZ3 3.21Å; H313-W381 AromaticContact CE1-CD2 3.52Å; H313-W381 AromaticContact CE1-CE3 3.19Å; H313-W381 AromaticContact CE1-CG 3.95Å; H313-W381 AromaticContact CE1-CZ3 3.71Å; H313-W381 PolarHBondContact CE1-O 3.24Å; H313-W381 AromaticContact CG-CE3 3.72Å; H313-W381 AromaticContact CG-CZ3 3.62Å; H313-W381 AromaticContact ND1-CE3 3.6Å; H313-W381 AromaticContact NE2-CD2 3.51Å; H313-W381 AromaticContact NE2-CE2 3.89Å; H313-W381 AromaticContact NE2-CE3 3.15Å; H313-W381 AromaticContact NE2-CH2 3.57Å; H313-W381 AromaticContact NE2-CZ2 3.88Å; H313-W381 AromaticContact NE2-CZ3 3.19Å; H313-W381 WeakPolarHBondContact NE2-CZ3 3.4Å; H313-Y383 PolarHBondContact NE2-O 2.65Å; H313-K385 WeakPolarHBondContact O-CA 3.43Å; H313-N386 PolarHBondContact O-N 3.48Å
314F98.4Very high98.3Very high0 Ų043 Ų430%022%0.223CC..Hα-helixtrans-75.4-13179.9-61.4-61.5000112.9A310 C316 L319 L322 V341 W381 G384 N386 L387 G388 F391 V392A310-F314 HydrophobicContact CB-CD2 4.22Å; A310-F314 HydrophobicContact CB-CE2 4.19Å; A310-F314 WeakPolarHBondContact O-CD2 3.48Å; A310-F314 PolarHBondContact O-N 3.47Å; F314-C316 HydrophobicContact CB-CB 4.44Å; F314-L319 HydrophobicContact CD2-CD2 4.25Å; F314-L322 HydrophobicContact CE2-CD1 4.03Å; F314-V341 WeakPolarHBondContact CE1-O 3.33Å; F314-W381 AromaticContact CE1-CH2 3.96Å; F314-W381 HydrophobicContact CE1-CH2 3.96Å; F314-W381 AromaticContact CZ-CH2 3.68Å; F314-W381 HydrophobicContact CZ-CH2 3.68Å; F314-W381 HydrophobicContact CZ-CZ3 4.32Å; F314-G384 WeakPolarHBondContact CD1-O 3.47Å; F314-N386 CarbonylContact O-C 3.51Å; F314-N386 WeakPolarHBondContact O-CA 2.94Å; F314-L387 PolarHBondContact O-N 3.41Å; F314-G388 VanDerWaalsContact O-CA 3.3Å; F314-G388 WeakPolarHBondContact O-CA 3.08Å; F314-G388 PolarHBondContact O-N 2.95Å; F314-F391 HydrophobicContact CD1-CD1 4.02Å; F314-F391 HydrophobicContact CD1-CE1 4Å; F314-F391 HydrophobicContact CE1-CD1 4.27Å; F314-F391 AromaticContact CE1-CE1 3.8Å; F314-F391 HydrophobicContact CE1-CE1 3.8Å; F314-V392 HydrophobicContact CB-CG1 4.17Å; F314-V392 HydrophobicContact CD1-CB 4.49Å; F314-V392 HydrophobicContact CD2-CB 4.3Å; F314-V392 HydrophobicContact CD2-CG1 4.45Å; F314-V392 HydrophobicContact CD2-CG2 4.02Å; F314-V392 HydrophobicContact CE2-CG2 4.05Å; F314-V392 HydrophobicContact CG-CB 4.23Å; F314-V392 HydrophobicContact CG-CG1 4.29Å; F314-V392 HydrophobicContact CG-CG2 4.43Å; F314-V392 HydrophobicContact CZ-CG2 4.48Å
315N97.9Very high98.2Very high97 Ų9739.1 Ų39.152%0.51920%0.197SC..THydrogen-bonded Turntrans57.250.1-169-171.144000111.6R311 H313 N386R311-N315 CarbonylContact O-C 3.45Å; R311-N315 VanDerWaalsContact O-CA 3.3Å; R311-N315 WeakPolarHBondContact O-CA 3.16Å; R311-N315 PolarHBondContact O-N 3.21Å; H313-N315 PolarHBondContact O-N 3.05Å; N315-N386 HydrophobicContact CB-CB 4.2Å
316C98.6Very high98Very high0 Ų040.1 Ų40.10%020%0.2CC..  trans-128.5901771790000110.2R311 F314 N318 L319 C389 V392R311-C316 WeakPolarHBondContact CA-O 3.34Å; R311-C316 WeakPolarHBondContact CB-O 3.46Å; R311-C316 VanDerWaalsContact CG-O 3.25Å; R311-C316 WeakPolarHBondContact CG-O 3.13Å; R311-C316 PolarHBondContact O-N 3.05Å; F314-C316 HydrophobicContact CB-CB 4.44Å; C316-N318 PolarHBondContact O-N 2.89Å; C316-L319 HydrophobicContact CB-CB 4.36Å; C316-L319 PolarHBondContact O-N 2.7Å; C316-L319 PolarHBondContact SG-N 3.16Å; C316-C389 WeakPolarHBondContact CA-SG 3.32Å; C316-C389 HydrophobicContact CB-CB 3.96Å; C316-C389 WeakPolarHBondContact CB-SG 3.48Å; C316-C389 WeakPolarHBondContact SG-CA 2.9Å; C316-C389 WeakPolarHBondContact SG-CB 3.33Å; C316-C389 CovalentContact SG-SG 2.04Å; C316-C389 PolarHBondContact SG-SG 3.4Å; C316-V392 HydrophobicContact CB-CG1 4.17Å
317P98.1Very high97.7Very high92 Ų9242.1 Ų42.160%0.59721%0.21SC*.THydrogen-bonded Turntrans-60.4-28.3-178.4-25.935.4000114.5R311R311-P317 WeakPolarHBondContact CD-O 3.08Å; R311-P317 PolarHBondContact NE-O 3.28Å
318N97.3Very high97.1Very high132 Ų13243.5 Ų43.571%0.70623%0.227SC*.THydrogen-bonded Turntrans-92.99.7-176.4-62.1-12.9000113.4C316 D320C316-N318 PolarHBondContact O-N 2.89Å; N318-D320 PolarHBondContact O-N 2.88Å
319L98.6Very high96.4Very high0 Ų039.3 Ų39.30%022%0.217CC..  trans-58.7125.6174.4-173.764.2000108.9L307 A310 R311 F314 C316 G321 V392 M393L307-L319 HydrophobicContact CD1-CB 4.32Å; L307-L319 HydrophobicContact CD1-CD2 4.11Å; L307-L319 HydrophobicContact CD1-CG 3.92Å; A310-L319 HydrophobicContact CB-CD2 3.65Å; R311-L319 HydrophobicContact CG-CB 3.8Å; R311-L319 PolarHBondContact NE-O 2.63Å; R311-L319 PolarHBondContact NH2-O 3.46Å; F314-L319 HydrophobicContact CD2-CD2 4.25Å; C316-L319 HydrophobicContact CB-CB 4.36Å; C316-L319 PolarHBondContact O-N 2.7Å; C316-L319 PolarHBondContact SG-N 3.16Å; L319-G321 VanDerWaalsContact CD1-O 3.25Å; L319-G321 WeakPolarHBondContact CD1-O 3.22Å; L319-G321 WeakPolarHBondContact CG-O 3.45Å; L319-V392 HydrophobicContact CD1-CG1 3.98Å; L319-V392 HydrophobicContact CD1-CG2 3.81Å; L319-V392 HydrophobicContact CD2-CG2 4.3Å; L319-M393 HydrophobicContact CD1-CG 3.65Å; L319-M393 HydrophobicContact CD1-SD 4.15Å
320D97.9Very high95.5Very high68 Ų6847.5 Ų47.536%0.36426%0.256SS..  trans-100.3-13.5-173.254.6-0.7000113.3I283 R285 V302 N318I283-D320 HydrophobicContact CD1-CB 4.38Å; R285-D320 IonicContact CZ-OD1 2.62Å; R285-D320 IonicContact NH1-OD1 3.89Å; R285-D320 PolarHBondContact NH1-OD1 3.33Å; R285-D320 IonicContact NH1-OD2 3.86Å; R285-D320 IonicContact NH2-OD1 3.8Å; R285-D320 PolarHBondContact NH2-OD1 3.15Å; V302-D320 WeakPolarHBondContact CG1-O 3.39Å; N318-D320 PolarHBondContact O-N 2.88Å
321G98.4Very high94.6Very high0 Ų048.3 Ų48.30%026%0.264CS..  trans-173.4158.5172.500000111.2R285 F301 L319R285-G321 PolarHBondContact NH2-O 2.86Å; F301-G321 CarbonylContact O-C 3.49Å; F301-G321 WeakPolarHBondContact O-CA 3.46Å; L319-G321 VanDerWaalsContact CD1-O 3.25Å; L319-G321 WeakPolarHBondContact CD1-O 3.22Å; L319-G321 WeakPolarHBondContact CG-O 3.45Å
322L98.5Very high93.9Very high0 Ų043.8 Ų43.80%025%0.247CC..EExtended strand (participates in β ladder)trans-97.7120.8169.7-179.865.1000109.3S300 F301 L306 F314 F337 V341 L360S300-L322 CarbonylContact C-O 3.59Å; S300-L322 VanDerWaalsContact CA-O 3.26Å; S300-L322 WeakPolarHBondContact CA-O 3.46Å; F301-L322 PolarHBondContact N-O 3.25Å; F301-L322 PolarHBondContact O-N 3.4Å; L306-L322 HydrophobicContact CD1-CD2 3.87Å; L306-L322 HydrophobicContact CD2-CD2 4.19Å; L306-L322 HydrophobicContact CG-CD2 4.06Å; F314-L322 HydrophobicContact CE2-CD1 4.03Å; L322-F337 HydrophobicContact CD2-CD1 3.6Å; L322-F337 HydrophobicContact CD2-CE1 3.6Å; L322-F337 HydrophobicContact CD2-CG 4.19Å; L322-F337 HydrophobicContact CD2-CZ 4.17Å; L322-F337 HydrophobicContact CG-CD1 4.23Å; L322-V341 HydrophobicContact CD1-CG2 4.28Å; L322-L360 HydrophobicContact CD2-CD1 3.93Å; L322-L360 HydrophobicContact CD2-CD2 4.3Å
323D98.1Very high93.5Very high1 Ų140.8 Ų40.81%0.00524%0.236CC..EExtended strand (participates in β ladder)trans-69.1142.8-172.6-61.6-17.6000111.9R285 F298 S300 E338R285-D323 IonicContact CZ-OD1 3.01Å; R285-D323 IonicContact CZ-OD2 3.27Å; R285-D323 IonicContact NE-OD1 2.89Å; R285-D323 PolarHBondContact NE-OD1 2.92Å; R285-D323 IonicContact NE-OD2 3.55Å; R285-D323 PolarHBondContact NE-OD2 2.97Å; R285-D323 IonicContact NH2-OD1 2.83Å; R285-D323 PolarHBondContact NH2-OD1 3.11Å; R285-D323 IonicContact NH2-OD2 3.92Å; F298-D323 HydrophobicContact CB-CB 4.12Å; F298-D323 HydrophobicContact CD1-CB 3.92Å; F298-D323 HydrophobicContact CG-CB 4.22Å; S300-D323 WeakPolarHBondContact CB-OD1 3.45Å; S300-D323 PolarHBondContact OG-OD1 3.13Å; D323-E338 HydrophobicContact CB-CB 3.81Å; D323-E338 HydrophobicContact CB-CG 4.27Å; D323-E338 WeakPolarHBondContact O-CB 3.45Å; D323-E338 PolarHBondContact O-N 3.4Å
324I97.7Very high93.2Very high1 Ų139.7 Ų39.71%0.00523%0.232CC..BIsolated β-bridgetrans-104.1138.9179.4-54.7-175000107.3F244 V280 M299 F301 N326 G334 H336F244-I324 HydrophobicContact CE2-CD1 4.16Å; V280-I324 HydrophobicContact CG1-CD1 4.23Å; V280-I324 HydrophobicContact CG2-CD1 4.2Å; M299-I324 HydrophobicContact CB-CB 4.28Å; M299-I324 HydrophobicContact CG-CB 4.44Å; M299-I324 HydrophobicContact CG-CD1 3.94Å; M299-I324 WeakPolarHBondContact O-CA 3.44Å; M299-I324 VanDerWaalsContact O-CB 3.31Å; M299-I324 WeakPolarHBondContact O-CB 3.49Å; M299-I324 WeakPolarHBondContact O-CG1 3.31Å; M299-I324 PolarHBondContact O-N 2.81Å; M299-I324 HydrophobicContact SD-CD1 4.15Å; F301-I324 HydrophobicContact CD1-CD1 4Å; F301-I324 HydrophobicContact CD2-CD1 3.53Å; F301-I324 HydrophobicContact CD2-CG1 3.5Å; F301-I324 VanDerWaalsContact CD2-CG1 3.5Å; F301-I324 HydrophobicContact CE1-CD1 3.9Å; F301-I324 HydrophobicContact CE2-CD1 3.43Å; F301-I324 VanDerWaalsContact CE2-CD1 3.43Å; F301-I324 HydrophobicContact CE2-CG1 3.58Å; F301-I324 HydrophobicContact CG-CD1 3.83Å; F301-I324 HydrophobicContact CG-CG1 4.17Å; F301-I324 HydrophobicContact CZ-CD1 3.64Å; F301-I324 HydrophobicContact CZ-CG1 4.29Å; I324-N326 PolarHBondContact O-N 2.91Å; I324-G334 VanDerWaalsContact CG2-C 3.45Å; I324-G334 VanDerWaalsContact CG2-CA 3.45Å; I324-H336 CarbonylContact C-O 3.3Å; I324-H336 WeakPolarHBondContact CA-O 3.47Å; I324-H336 WeakPolarHBondContact CG2-O 3.26Å
325E97Very high93Very high2 Ų239.9 Ų39.91%0.00923%0.233CC..  trans-48.6121.2-178.7-179.857.1-107.700112E327 T332 I333 G334 H336 K339 L458E325-E327 WeakPolarHBondContact OE1-CA 3.46Å; E325-E327 WeakPolarHBondContact OE1-CB 3.31Å; E325-E327 PolarHBondContact OE1-N 3.18Å; E325-T332 HydrophobicContact CG-CG2 3.83Å; E325-I333 WeakPolarHBondContact O-CA 3.24Å; E325-G334 PolarHBondContact O-N 2.92Å; E325-H336 HydrophobicContact CB-CB 3.79Å; E325-H336 HydrophobicContact CG-CB 4.37Å; E325-H336 PolarHBondContact N-O 2.98Å; E325-K339 WeakPolarHBondContact OE2-CB 3.4Å; E325-K339 PolarHBondContact OE2-N 2.81Å; E325-L458 VanDerWaalsContact CD-CD2 3.45Å; E325-L458 HydrophobicContact CG-CD2 4.05Å; E325-L458 WeakPolarHBondContact OE1-CD2 3.4Å
326N94Very high93Very high37 Ų3735.2 Ų35.220%0.19821%0.208CC..  trans-109.5-2.2-177.966.9-80.1000113.4K296 F298 I324 E338K296-N326 PolarHBondContact NZ-ND2 2.65Å; F298-N326 WeakPolarHBondContact CD1-OD1 3.49Å; F298-N326 WeakPolarHBondContact CE1-OD1 3.47Å; I324-N326 PolarHBondContact O-N 2.91Å; N326-E338 PolarHBondContact OD1-OE2 2.88Å
327E91.5Very high92.9Very high42 Ų4235.2 Ų35.220%0.19621%0.208CC..SBendtrans-113.3170.5179.9-58.6-64.6157.300111.8K296 E325 I333 V457 L458K296-E327 IonicContact NZ-OE1 3.95Å; K296-E327 PolarHBondContact NZ-OE1 2.98Å; E325-E327 WeakPolarHBondContact OE1-CA 3.46Å; E325-E327 WeakPolarHBondContact OE1-CB 3.31Å; E325-E327 PolarHBondContact OE1-N 3.18Å; E327-I333 WeakPolarHBondContact O-CG1 3.49Å; E327-V457 HydrophobicContact CB-CG1 4.5Å; E327-V457 HydrophobicContact CB-CG2 4.22Å; E327-V457 HydrophobicContact CG-CG2 4.28Å; E327-L458 HydrophobicContact CB-CD2 4.04Å; E327-L458 WeakPolarHBondContact O-CD2 3.46Å
328G86.1Confident92.9Very high42 Ų4230.9 Ų30.943%0.43318%0.18SC..SBendtrans90.2-151.4-179.900000114I333G328-I333 WeakPolarHBondContact O-CD1 3.5Å
329G84.3Confident92.8Very high37 Ų3724.8 Ų24.838%0.38115%0.147SC..  trans-95.3176.9-176.900000113.3G331 T332 I333G329-G331 PolarHBondContact O-N 3.22Å; G329-G331 VanDerWaalsContact O-N 3.11Å; G329-T332 PolarHBondContact O-N 2.88Å; G329-I333 WeakPolarHBondContact O-CG1 3.34Å; G329-I333 PolarHBondContact O-N 3.06Å
330Q79.2Confident92.6Very high191 Ų19124.8 Ų24.889%0.89315%0.147SC*.THydrogen-bonded Turntrans-56.6-27.5173.9-75-171.2-9.500113.5T332Q330-T332 VanDerWaalsContact C-N 3.26Å; Q330-T332 PolarHBondContact O-N 3.02Å
331G80.2Confident92.6Very high16 Ų1621.5 Ų21.517%0.16513%0.13CC..THydrogen-bonded Turntrans-79.2-5.8175.500000114.5I31 G329I31-G331 PolarHBondContact N-O 2.89Å; G329-G331 PolarHBondContact O-N 3.22Å; G329-G331 VanDerWaalsContact O-N 3.11Å
332T84.3Confident92.5Very high1 Ų121.5 Ų21.51%0.00613%0.13CC..THydrogen-bonded Turntrans-117.4-48-174.6-51.30000110.8C29 E325 G329 Q330 G334 T335 H336 L458C29-T332 PolarHBondContact O-OG1 2.96Å; C29-T332 VanDerWaalsContact O-OG1 3.05Å; E325-T332 HydrophobicContact CG-CG2 3.83Å; G329-T332 PolarHBondContact O-N 2.88Å; Q330-T332 VanDerWaalsContact C-N 3.26Å; Q330-T332 PolarHBondContact O-N 3.02Å; T332-G334 PolarHBondContact O-N 3.09Å; T332-T335 PolarHBondContact O-N 3.17Å; T332-H336 WeakPolarHBondContact CA-ND1 3.48Å; T332-H336 PolarHBondContact O-ND1 3.18Å; T332-L458 HydrophobicContact CG2-CD1 4.47Å; T332-L458 HydrophobicContact CG2-CD2 3.71Å
333I89.2Confident92.3Very high73 Ų7321.6 Ų21.637%0.37413%0.13SC..THydrogen-bonded Turntrans-60132.9-178.8-64.7172.2000111E325 E327 G328 G329 T335E325-I333 WeakPolarHBondContact O-CA 3.24Å; E327-I333 WeakPolarHBondContact O-CG1 3.49Å; G328-I333 WeakPolarHBondContact O-CD1 3.5Å; G329-I333 WeakPolarHBondContact O-CG1 3.34Å; G329-I333 PolarHBondContact O-N 3.06Å; I333-T335 PolarHBondContact O-N 2.95Å
334G92.5Very high92.1Very high2 Ų221.9 Ų21.92%0.02113%0.132CC..THydrogen-bonded Turntrans76.1-1.5172.600000114.9K241 F244 I324 E325 T332K241-G334 WeakPolarHBondContact CB-O 3.19Å; F244-G334 WeakPolarHBondContact CE2-O 3.34Å; I324-G334 VanDerWaalsContact CG2-C 3.45Å; I324-G334 VanDerWaalsContact CG2-CA 3.45Å; E325-G334 PolarHBondContact O-N 2.92Å; T332-G334 PolarHBondContact O-N 3.09Å
335T94Very high92.1Very high3 Ų322 Ų222%0.01813%0.132CC..SBendtrans-1248-173.7-59.50000112.6I31 H235 F239 V240 K241 T332 I333I31-T335 HydrophobicContact CD1-CG2 4.43Å; I31-T335 HydrophobicContact CG2-CG2 3.51Å; H235-T335 VanDerWaalsContact CE1-CG2 3.43Å; H235-T335 WeakPolarHBondContact CE1-CG2 3.5Å; H235-T335 PolarHBondContact CE1-O 3.35Å; H235-T335 VanDerWaalsContact CE1-O 3.31Å; F239-T335 VanDerWaalsContact CD1-O 3.23Å; F239-T335 WeakPolarHBondContact CD1-O 3.43Å; F239-T335 WeakPolarHBondContact CE1-O 3.33Å; F239-T335 WeakPolarHBondContact O-CG2 3.5Å; V240-T335 HydrophobicContact CB-CG2 4.01Å; V240-T335 HydrophobicContact CG1-CG2 3.82Å; K241-T335 PolarHBondContact N-OG1 3.37Å; T332-T335 PolarHBondContact O-N 3.17Å; I333-T335 PolarHBondContact O-N 2.95Å
336H96.7Very high92Very high0 Ų022 Ų220%013%0.132CC..SBendtrans-135.7158177.1-61.497.1000110C29 H231 H235 I324 E325 T332 M347C29-H336 WeakPolarHBondContact CB-NE2 3.23Å; H231-H336 AromaticContact CE1-CD2 3.41Å; H231-H336 PolarHBondContact CE1-CD2 3.07Å; H231-H336 VanDerWaalsContact CE1-CD2 3.41Å; H231-H336 AromaticContact CE1-NE2 3.45Å; H231-H336 PolarHBondContact CE1-NE2 3.4Å; H231-H336 AromaticContact NE2-CD2 3.71Å; H231-H336 AromaticContact NE2-NE2 3.26Å; H231-H336 PolarHBondContact NE2-NE2 2.97Å; H235-H336 AromaticContact CE1-CD2 3.82Å; H235-H336 AromaticContact CE1-NE2 3.45Å; H235-H336 PolarHBondContact CE1-NE2 3.31Å; H235-H336 AromaticContact NE2-CD2 3.89Å; H235-H336 AromaticContact NE2-CE1 3.83Å; H235-H336 AromaticContact NE2-NE2 3.13Å; H235-H336 PolarHBondContact NE2-NE2 2.89Å; H235-H336 VanDerWaalsContact NE2-NE2 3.13Å; I324-H336 CarbonylContact C-O 3.3Å; I324-H336 WeakPolarHBondContact CA-O 3.47Å; I324-H336 WeakPolarHBondContact CG2-O 3.26Å; E325-H336 HydrophobicContact CB-CB 3.79Å; E325-H336 HydrophobicContact CG-CB 4.37Å; E325-H336 PolarHBondContact N-O 2.98Å; T332-H336 WeakPolarHBondContact CA-ND1 3.48Å; T332-H336 PolarHBondContact O-ND1 3.18Å; H336-M347 CarbonylContact C-O 3.59Å; H336-M347 VanDerWaalsContact CA-O 3.31Å; H336-M347 WeakPolarHBondContact CA-O 3.29Å; H336-M347 VanDerWaalsContact CB-O 3.31Å; H336-M347 WeakPolarHBondContact CB-O 3.32Å
337F97.7Very high92.1Very high0 Ų020.2 Ų20.20%012%0.123CC..BIsolated β-bridgetrans-67.3146.3162.3-61.6-48.2000109.9F239 F301 L306 L322 K339 V342 E345 M347 L360 F364F239-F337 AromaticContact CE2-CE1 3.85Å; F239-F337 HydrophobicContact CE2-CE1 3.85Å; F239-F337 AromaticContact CE2-CE2 3.86Å; F239-F337 HydrophobicContact CE2-CE2 3.86Å; F239-F337 AromaticContact CE2-CZ 3.47Å; F239-F337 HydrophobicContact CE2-CZ 3.47Å; F239-F337 VanDerWaalsContact CE2-CZ 3.47Å; F239-F337 AromaticContact CZ-CD1 3.88Å; F239-F337 HydrophobicContact CZ-CD1 3.88Å; F239-F337 HydrophobicContact CZ-CD2 4.22Å; F239-F337 AromaticContact CZ-CE1 3.57Å; F239-F337 HydrophobicContact CZ-CE1 3.57Å; F239-F337 AromaticContact CZ-CE2 3.95Å; F239-F337 HydrophobicContact CZ-CE2 3.95Å; F239-F337 HydrophobicContact CZ-CG 4.2Å; F239-F337 AromaticContact CZ-CZ 3.62Å; F239-F337 HydrophobicContact CZ-CZ 3.62Å; F301-F337 HydrophobicContact CD2-CD1 4.11Å; F301-F337 AromaticContact CD2-CE1 3.8Å; F301-F337 HydrophobicContact CD2-CE1 3.8Å; F301-F337 HydrophobicContact CE2-CD1 4.01Å; F301-F337 AromaticContact CE2-CE1 3.73Å; F301-F337 HydrophobicContact CE2-CE1 3.73Å; L306-F337 HydrophobicContact CD1-CE1 4.13Å; L306-F337 HydrophobicContact CD1-CZ 3.85Å; L306-F337 HydrophobicContact CD2-CE1 3.97Å; L306-F337 HydrophobicContact CD2-CZ 4.4Å; L322-F337 HydrophobicContact CD2-CD1 3.6Å; L322-F337 HydrophobicContact CD2-CE1 3.6Å; L322-F337 HydrophobicContact CD2-CG 4.19Å; L322-F337 HydrophobicContact CD2-CZ 4.17Å; L322-F337 HydrophobicContact CG-CD1 4.23Å; F337-K339 PolarHBondContact O-N 2.97Å; F337-V342 HydrophobicContact CB-CB 4.21Å; F337-V342 HydrophobicContact CB-CG1 3.6Å; F337-V342 HydrophobicContact CB-CG2 3.66Å; F337-V342 HydrophobicContact CD2-CG1 4.42Å; F337-V342 HydrophobicContact CG-CG1 4.21Å; F337-E345 WeakPolarHBondContact CD2-OE2 3.43Å; F337-M347 HydrophobicContact CD2-CB 3.79Å; F337-M347 HydrophobicContact CE2-CB 3.94Å; F337-M347 PolarHBondContact N-O 2.66Å; F337-L360 HydrophobicContact CE2-CB 4.07Å; F337-L360 HydrophobicContact CZ-CB 4.36Å; F337-F364 HydrophobicContact CZ-CB 4.37Å
338E97Very high92.3Very high0 Ų018.2 Ų18.20%011%0.114CC..  trans-56.9110.5178.8171.145.8-125.200110.8F298 D323 N326 R340 V341 V342F298-E338 HydrophobicContact CE1-CG 4.21Å; D323-E338 HydrophobicContact CB-CB 3.81Å; D323-E338 HydrophobicContact CB-CG 4.27Å; D323-E338 WeakPolarHBondContact O-CB 3.45Å; D323-E338 PolarHBondContact O-N 3.4Å; N326-E338 PolarHBondContact OD1-OE2 2.88Å; E338-R340 HydrophobicContact CG-CB 4.2Å; E338-R340 PolarHBondContact O-N 2.64Å; E338-R340 WeakPolarHBondContact OE1-CB 3.49Å; E338-R340 PolarHBondContact OE1-N 2.92Å; E338-V341 HydrophobicContact CB-CG2 3.92Å; E338-V341 HydrophobicContact CG-CG2 4.14Å; E338-V341 VanDerWaalsContact O-CG2 3.24Å; E338-V341 WeakPolarHBondContact O-CG2 3.46Å; E338-V341 PolarHBondContact O-N 2.74Å; E338-V342 WeakPolarHBondContact O-CG2 3.5Å; E338-V342 PolarHBondContact O-N 3.11Å; E338-V342 VanDerWaalsContact O-N 3.09Å
339K95.4Very high92.3Very high4 Ų416.2 Ų16.22%0.0179%0.093CC..Hα-helixtrans-62-30.9-168.7168.876.5179.4-172.50111.5E26 E325 F337 V341 V342 G343 A348 V350 L458 N459E26-K339 IonicContact OE1-NZ 3.64Å; E26-K339 PolarHBondContact OE1-NZ 3.14Å; E325-K339 WeakPolarHBondContact OE2-CB 3.4Å; E325-K339 PolarHBondContact OE2-N 2.81Å; F337-K339 PolarHBondContact O-N 2.97Å; K339-V341 VanDerWaalsContact C-N 3.28Å; K339-V341 PolarHBondContact O-N 2.74Å; K339-V342 PolarHBondContact O-N 2.75Å; K339-G343 WeakPolarHBondContact CD-O 3.43Å; K339-G343 VanDerWaalsContact CE-O 3.24Å; K339-G343 WeakPolarHBondContact CE-O 3.5Å; K339-G343 PolarHBondContact NZ-O 3.13Å; K339-G343 PolarHBondContact O-N 2.62Å; K339-A348 HydrophobicContact CB-CB 4.42Å; K339-A348 HydrophobicContact CD-CB 3.56Å; K339-V350 HydrophobicContact CD-CB 4.14Å; K339-V350 HydrophobicContact CD-CG2 4.49Å; K339-V350 PolarHBondContact NZ-O 2.92Å; K339-L458 HydrophobicContact CB-CB 4.4Å; K339-L458 WeakPolarHBondContact CB-O 3.4Å; K339-N459 WeakPolarHBondContact CG-OD1 3.2Å
340R95.8Very high92.3Very high0 Ų014.9 Ų14.90%08%0.077CC..Hα-helixtrans-53.8-43.1172.8-179.5-175.657.984.90.1112.5E338 Y383 F391 E394 Y413 D460 C462E338-R340 HydrophobicContact CG-CB 4.2Å; E338-R340 PolarHBondContact O-N 2.64Å; E338-R340 WeakPolarHBondContact OE1-CB 3.49Å; E338-R340 PolarHBondContact OE1-N 2.92Å; R340-Y383 PolarHBondContact O-OH 3.45Å; R340-F391 PolarHBondContact NH1-O 3.25Å; R340-E394 PolarHBondContact NH1-O 3.17Å; R340-Y413 HydrophobicContact CG-CE1 4.36Å; R340-Y413 WeakPolarHBondContact CG-OH 3.38Å; R340-D460 VanDerWaalsContact CD-OD2 3.27Å; R340-D460 WeakPolarHBondContact CD-OD2 3.28Å; R340-D460 IonicContact CZ-OD2 2.65Å; R340-D460 IonicContact NE-OD2 3.81Å; R340-D460 PolarHBondContact NE-OD2 2.83Å; R340-C462 VanDerWaalsContact CD-SG 3.58Å
341V96.6Very high92.5Very high0 Ų06 Ų60%04%0.036CC..Hα-helixtrans-92.1-24.7-174.9-58.50000113.2F314 L322 E338 K339 Y383 V392F314-V341 WeakPolarHBondContact CE1-O 3.33Å; L322-V341 HydrophobicContact CD1-CG2 4.28Å; E338-V341 HydrophobicContact CB-CG2 3.92Å; E338-V341 HydrophobicContact CG-CG2 4.14Å; E338-V341 VanDerWaalsContact O-CG2 3.24Å; E338-V341 WeakPolarHBondContact O-CG2 3.46Å; E338-V341 PolarHBondContact O-N 2.74Å; K339-V341 VanDerWaalsContact C-N 3.28Å; K339-V341 PolarHBondContact O-N 2.74Å; V341-Y383 WeakPolarHBondContact O-CE1 3.33Å; V341-V392 HydrophobicContact CB-CG2 4.37Å; V341-V392 HydrophobicContact CG1-CG2 4.27Å
342V96.7Very high92.6Very high0 Ų05.8 Ų5.80%03%0.034CC..Hα-helixtrans-102.3-17.5-178.4-59.20000115.8F337 E338 K339 D344 E345 A348 L360 W381 Y383F337-V342 HydrophobicContact CB-CB 4.21Å; F337-V342 HydrophobicContact CB-CG1 3.6Å; F337-V342 HydrophobicContact CB-CG2 3.66Å; F337-V342 HydrophobicContact CD2-CG1 4.42Å; F337-V342 HydrophobicContact CG-CG1 4.21Å; E338-V342 WeakPolarHBondContact O-CG2 3.5Å; E338-V342 PolarHBondContact O-N 3.11Å; E338-V342 VanDerWaalsContact O-N 3.09Å; K339-V342 PolarHBondContact O-N 2.75Å; V342-D344 PolarHBondContact O-N 3.01Å; V342-E345 HydrophobicContact CB-CB 3.73Å; V342-E345 HydrophobicContact CB-CG 4.47Å; V342-E345 HydrophobicContact CG2-CB 4.12Å; V342-E345 WeakPolarHBondContact O-CB 3.11Å; V342-E345 PolarHBondContact O-N 3.04Å; V342-E345 VanDerWaalsContact O-N 3.15Å; V342-A348 HydrophobicContact CG2-CB 3.49Å; V342-A348 VanDerWaalsContact CG2-CB 3.49Å; V342-L360 HydrophobicContact CG1-CD1 4.15Å; V342-W381 HydrophobicContact CB-CH2 4.32Å; V342-W381 HydrophobicContact CB-CZ2 4.12Å; V342-W381 HydrophobicContact CG1-CH2 4.26Å; V342-W381 WeakPolarHBondContact O-CZ2 3.44Å; V342-W381 PolarHBondContact O-NE1 2.92Å; V342-Y383 VanDerWaalsContact C-CD1 3.47Å
343G94.6Very high92.4Very high1 Ų15.9 Ų5.91%0.014%0.035CC..THydrogen-bonded Turntrans57.9-111.5173.200000113.5K339 Y383 Y423K339-G343 WeakPolarHBondContact CD-O 3.43Å; K339-G343 VanDerWaalsContact CE-O 3.24Å; K339-G343 WeakPolarHBondContact CE-O 3.5Å; K339-G343 PolarHBondContact NZ-O 3.13Å; K339-G343 PolarHBondContact O-N 2.62Å; G343-Y383 VanDerWaalsContact N-CE1 3.29Å; G343-Y423 VanDerWaalsContact CA-OH 3.23Å; G343-Y423 WeakPolarHBondContact CA-OH 3.26Å
344D93.9Very high92.2Very high8 Ų84.5 Ų4.54%0.0433%0.026CC..THydrogen-bonded Turntrans-91.414.5-17764.8-13.5000115V342 S355 V356 W381 Y383 Y423 H424 Y479V342-D344 PolarHBondContact O-N 3.01Å; D344-S355 CarbonylContact O-C 3.53Å; D344-S355 WeakPolarHBondContact O-CA 3.21Å; D344-V356 PolarHBondContact O-N 3.35Å; D344-W381 VanDerWaalsContact OD1-CD1 3.31Å; D344-W381 PolarHBondContact OD1-NE1 2.7Å; D344-W381 VanDerWaalsContact OD1-NE1 3.09Å; D344-Y383 WeakPolarHBondContact OD1-CB 3.19Å; D344-Y423 HydrophobicContact CB-CE1 4.26Å; D344-Y423 PolarHBondContact N-OH 2.72Å; D344-H424 IonicContact OD2-NE2 3.95Å; D344-Y479 WeakPolarHBondContact CB-OH 3.41Å; D344-Y479 WeakPolarHBondContact OD2-CE1 3.36Å; D344-Y479 PolarHBondContact OD2-OH 3.09Å
345E96.7Very high92.2Very high2 Ų25.3 Ų5.31%0.0093%0.031CC..BIsolated β-bridgetrans-63.3143.7173.1-148.3-74.8153.800111.8F337 V342 M347 A348 V356 S358 T361 W381F337-E345 WeakPolarHBondContact CD2-OE2 3.43Å; V342-E345 HydrophobicContact CB-CB 3.73Å; V342-E345 HydrophobicContact CB-CG 4.47Å; V342-E345 HydrophobicContact CG2-CB 4.12Å; V342-E345 WeakPolarHBondContact O-CB 3.11Å; V342-E345 PolarHBondContact O-N 3.04Å; V342-E345 VanDerWaalsContact O-N 3.15Å; E345-M347 VanDerWaalsContact C-N 3.33Å; E345-M347 PolarHBondContact O-N 3.06Å; E345-M347 PolarHBondContact OE2-N 3.22Å; E345-A348 VanDerWaalsContact O-CB 3.31Å; E345-A348 WeakPolarHBondContact O-CB 3.38Å; E345-A348 PolarHBondContact O-N 2.97Å; E345-A348 VanDerWaalsContact O-N 3.11Å; E345-V356 WeakPolarHBondContact CA-O 3.46Å; E345-S358 VanDerWaalsContact CD-OG 3.31Å; E345-S358 WeakPolarHBondContact CG-OG 3.49Å; E345-S358 WeakPolarHBondContact OE1-CB 3.32Å; E345-S358 PolarHBondContact OE1-N 2.91Å; E345-S358 PolarHBondContact OE1-OG 3.01Å; E345-T361 WeakPolarHBondContact OE1-CB 3.47Å; E345-T361 PolarHBondContact OE1-N 2.83Å; E345-T361 PolarHBondContact OE1-OG1 3.35Å; E345-T361 PolarHBondContact OE2-OG1 3.19Å; E345-W381 HydrophobicContact CB-CZ2 4.17Å; E345-W381 HydrophobicContact CG-CD2 4.29Å; E345-W381 HydrophobicContact CG-CE3 4.49Å; E345-W381 HydrophobicContact CG-CZ2 4.32Å
346T95.7Very high92.2Very high2 Ų25.4 Ų5.41%0.0123%0.032CC..THydrogen-bonded Turntrans-49.2-46.4-176-670000114.1I230 H231 A348 V356 L357I230-T346 HydrophobicContact CG2-CG2 4.13Å; H231-T346 HydrophobicContact CB-CG2 4.1Å; H231-T346 PolarHBondContact ND1-O 2.87Å; T346-A348 VanDerWaalsContact C-N 3.34Å; T346-A348 PolarHBondContact O-N 3.39Å; T346-V356 PolarHBondContact N-O 3.07Å; T346-V356 PolarHBondContact OG1-O 3.32Å; T346-V356 VanDerWaalsContact OG1-O 3.11Å; T346-L357 HydrophobicContact CG2-CD1 4.2Å; T346-L357 WeakPolarHBondContact OG1-CA 3.08Å; T346-L357 PolarHBondContact OG1-N 2.64Å
347M96.6Very high92Very high0 Ų05.4 Ų5.40%03%0.032CC..THydrogen-bonded Turntrans-94.722.1-175.3-59.4-52.4-53.300113.6H235 F239 H336 F337 E345 T361H235-M347 WeakPolarHBondContact CE1-CE 3.12Å; F239-M347 HydrophobicContact CB-CE 3.99Å; F239-M347 HydrophobicContact CD1-CE 3.7Å; F239-M347 HydrophobicContact CD2-CB 4.4Å; F239-M347 HydrophobicContact CD2-CE 4.35Å; F239-M347 HydrophobicContact CD2-CG 3.92Å; F239-M347 HydrophobicContact CE1-CB 4.17Å; F239-M347 HydrophobicContact CE1-CE 4.3Å; F239-M347 HydrophobicContact CE2-CB 3.98Å; F239-M347 HydrophobicContact CE2-CG 3.93Å; F239-M347 HydrophobicContact CG-CE 3.75Å; F239-M347 HydrophobicContact CG-CG 4.28Å; F239-M347 HydrophobicContact CZ-CB 3.86Å; F239-M347 HydrophobicContact CZ-CG 4.29Å; H336-M347 CarbonylContact C-O 3.59Å; H336-M347 VanDerWaalsContact CA-O 3.31Å; H336-M347 WeakPolarHBondContact CA-O 3.29Å; H336-M347 VanDerWaalsContact CB-O 3.31Å; H336-M347 WeakPolarHBondContact CB-O 3.32Å; F337-M347 HydrophobicContact CD2-CB 3.79Å; F337-M347 HydrophobicContact CE2-CB 3.94Å; F337-M347 PolarHBondContact N-O 2.66Å; E345-M347 VanDerWaalsContact C-N 3.33Å; E345-M347 PolarHBondContact O-N 3.06Å; E345-M347 PolarHBondContact OE2-N 3.22Å; M347-T361 HydrophobicContact CG-CG2 3.73Å; M347-T361 VanDerWaalsContact CG-OG1 3.3Å; M347-T361 WeakPolarHBondContact CG-OG1 3.36Å
348A95.1Very high92Very high0 Ų05.5 Ų5.50%03%0.032CC..BIsolated β-bridgetrans-69.3153.1166.700000111.1H231 K339 V342 E345 T346 V350H231-A348 PolarHBondContact CE1-O 2.97Å; K339-A348 HydrophobicContact CB-CB 4.42Å; K339-A348 HydrophobicContact CD-CB 3.56Å; V342-A348 HydrophobicContact CG2-CB 3.49Å; V342-A348 VanDerWaalsContact CG2-CB 3.49Å; E345-A348 VanDerWaalsContact O-CB 3.31Å; E345-A348 WeakPolarHBondContact O-CB 3.38Å; E345-A348 PolarHBondContact O-N 2.97Å; E345-A348 VanDerWaalsContact O-N 3.11Å; T346-A348 VanDerWaalsContact C-N 3.34Å; T346-A348 PolarHBondContact O-N 3.39Å; A348-V350 PolarHBondContact O-N 2.64Å
349G85.9Confident92.1Very high0 Ų09.7 Ų9.70%05%0.048CC..SBendtrans-640.6-177.200000116.4C29C29-G349 PolarHBondContact N-O 2.8Å; C29-G349 VanDerWaalsContact N-O 3.09Å
350V85.6Confident92.2Very high9 Ų99.7 Ų9.76%0.0555%0.048CC..EExtended strand (participates in β ladder)trans-144.5131-176.8-178.20000110.3E26 Y27 K339 A348 L458E26-V350 HydrophobicContact CB-CG1 3.4Å; E26-V350 HydrophobicContact CG-CG1 3.59Å; Y27-V350 VanDerWaalsContact O-CA 3.3Å; Y27-V350 WeakPolarHBondContact O-CA 3.19Å; Y27-V350 WeakPolarHBondContact O-CG1 3.47Å; K339-V350 HydrophobicContact CD-CB 4.14Å; K339-V350 HydrophobicContact CD-CG2 4.49Å; K339-V350 PolarHBondContact NZ-O 2.92Å; A348-V350 PolarHBondContact O-N 2.64Å; V350-L458 HydrophobicContact CG2-CB 4.28Å; V350-L458 HydrophobicContact CG2-CD1 3.19Å; V350-L458 HydrophobicContact CG2-CG 4.33Å
351T81.6Confident92.3Very high5 Ų59.7 Ų9.73%0.0315%0.048CC..EExtended strand (participates in β ladder)trans-96.5133.4170.146.50000110.9E26 Y27 C29 T228 H231E26-T351 WeakPolarHBondContact CA-O 3.47Å; Y27-T351 PolarHBondContact N-O 2.86Å; Y27-T351 PolarHBondContact O-N 3.32Å; C29-T351 VanDerWaalsContact SG-CG2 3.59Å; C29-T351 PolarHBondContact SG-N 3.29Å; C29-T351 VanDerWaalsContact SG-N 3.41Å; T228-T351 PolarHBondContact OG1-OG1 2.81Å; H231-T351 HydrophobicContact CB-CG2 4.47Å
352G82.4Confident92.4Very high11 Ų119.7 Ų9.711%0.1135%0.048CC..  trans-113.1-155.3177.500000111.9M224 K354M224-G352 VanDerWaalsContact CG-O 3.23Å; M224-G352 WeakPolarHBondContact CG-O 3.34Å; G352-K354 PolarHBondContact O-N 3.22Å
353V80.3Confident92.5Very high4 Ų49.7 Ų9.72%0.0245%0.048CC..SBendtrans-63.2-30-178.7-163.60000112.8P220 R469 V477 Y479P220-V353 HydrophobicContact CB-CG1 4.21Å; V353-R469 HydrophobicContact CB-CG 4.36Å; V353-R469 HydrophobicContact CG1-CG 4.25Å; V353-R469 HydrophobicContact CG2-CB 4.34Å; V353-R469 HydrophobicContact CG2-CG 3.4Å; V353-V477 HydrophobicContact CG1-CB 3.83Å; V353-V477 HydrophobicContact CG1-CG1 3.62Å; V353-V477 HydrophobicContact CG1-CG2 4.39Å; V353-Y479 HydrophobicContact CB-CE2 4.35Å
354K86.1Confident92.7Very high44 Ų449.6 Ų9.619%0.1915%0.048CC..  trans-136.7141.1173.9-167.9179.6-176.1178.80107.1G352 Y479 D481G352-K354 PolarHBondContact O-N 3.22Å; K354-Y479 HydrophobicContact CB-CD2 3.74Å; K354-Y479 HydrophobicContact CB-CE1 4.16Å; K354-Y479 HydrophobicContact CB-CE2 3.33Å; K354-Y479 HydrophobicContact CB-CG 4.32Å; K354-Y479 HydrophobicContact CD-CD1 3.75Å; K354-Y479 HydrophobicContact CD-CD2 4.19Å; K354-Y479 HydrophobicContact CD-CE1 3.88Å; K354-Y479 HydrophobicContact CD-CE2 4.33Å; K354-Y479 HydrophobicContact CD-CG 3.91Å; K354-Y479 HydrophobicContact CG-CE2 4.46Å; K354-D481 IonicContact NZ-OD1 3.25Å; K354-D481 PolarHBondContact NZ-OD1 2.69Å; K354-D481 IonicContact NZ-OD2 2.75Å; K354-D481 PolarHBondContact NZ-OD2 2.94Å
355S91Very high92.9Very high18 Ų189.2 Ų9.213%0.1265%0.046CC..  trans-115.7143.6161.759.50000107.8G227 D344G227-S355 WeakPolarHBondContact CA-OG 3.47Å; D344-S355 CarbonylContact O-C 3.53Å; D344-S355 WeakPolarHBondContact O-CA 3.21Å
356V93.9Very high92.9Very high5 Ų511.1 Ų11.13%0.036%0.057CC..BIsolated β-bridgetrans-113.1115.1-175-177.30000108.7D344 E345 T346 S358 E379 W381D344-V356 PolarHBondContact O-N 3.35Å; E345-V356 WeakPolarHBondContact CA-O 3.46Å; T346-V356 PolarHBondContact N-O 3.07Å; T346-V356 PolarHBondContact OG1-O 3.32Å; T346-V356 VanDerWaalsContact OG1-O 3.11Å; V356-S358 VanDerWaalsContact C-N 3.33Å; V356-S358 PolarHBondContact O-N 3.25Å; V356-E379 HydrophobicContact CG1-CB 3.68Å; V356-W381 HydrophobicContact CG1-CB 3.85Å; V356-W381 HydrophobicContact CG1-CG 4.28Å
357L94.6Very high93.1Very high1 Ų111.3 Ų11.31%0.0056%0.058CC..  trans-75.593.6173.2-173.398.6000109.2F86 W87 I230 T346 T361 L362 E379F86-L357 HydrophobicContact CE1-CD1 3.82Å; F86-L357 HydrophobicContact CE1-CD2 3.83Å; F86-L357 HydrophobicContact CE1-CG 4.21Å; F86-L357 HydrophobicContact CE2-CB 4.44Å; F86-L357 HydrophobicContact CE2-CD2 3.95Å; F86-L357 HydrophobicContact CZ-CB 3.67Å; F86-L357 HydrophobicContact CZ-CD1 3.71Å; F86-L357 HydrophobicContact CZ-CD2 3.11Å; F86-L357 HydrophobicContact CZ-CG 3.6Å; W87-L357 HydrophobicContact CH2-CD1 4.09Å; W87-L357 HydrophobicContact CZ2-CD1 4.38Å; I230-L357 HydrophobicContact CG2-CD1 4.35Å; T346-L357 HydrophobicContact CG2-CD1 4.2Å; T346-L357 WeakPolarHBondContact OG1-CA 3.08Å; T346-L357 PolarHBondContact OG1-N 2.64Å; L357-T361 HydrophobicContact CD1-CG2 3.68Å; L357-L362 HydrophobicContact CD2-CD1 4.11Å; L357-L362 HydrophobicContact CD2-CD2 3.45Å; L357-L362 VanDerWaalsContact CD2-CD2 3.45Å; L357-L362 HydrophobicContact CD2-CG 3.79Å; L357-L362 HydrophobicContact CG-CD2 4.34Å; L357-E379 PolarHBondContact N-OE2 2.85Å; L357-E379 PolarHBondContact O-N 2.88Å
358S97.1Very high93.1Very high1 Ų111.3 Ų11.31%0.0076%0.058CC..  trans-82.6173.5-178.384.90000111.8E345 V356 L360 T361 L362E345-S358 VanDerWaalsContact CD-OG 3.31Å; E345-S358 WeakPolarHBondContact CG-OG 3.49Å; E345-S358 WeakPolarHBondContact OE1-CB 3.32Å; E345-S358 PolarHBondContact OE1-N 2.91Å; E345-S358 PolarHBondContact OE1-OG 3.01Å; V356-S358 VanDerWaalsContact C-N 3.33Å; V356-S358 PolarHBondContact O-N 3.25Å; S358-L360 PolarHBondContact O-N 3.34Å; S358-L360 VanDerWaalsContact OG-CB 3.3Å; S358-L360 WeakPolarHBondContact OG-CB 3.45Å; S358-L360 PolarHBondContact OG-N 3.26Å; S358-T361 PolarHBondContact O-N 3.49Å; S358-L362 PolarHBondContact O-N 2.85Å
359R98.2Very high93.2Very high89 Ų8911.8 Ų11.834%0.3366%0.063SC..Hα-helixtrans-62.7-18.2169.8-60.8-178.566.176.58.4112.8E309 A363 Y375 A378E309-R359 HydrophobicContact CB-CB 4.45Å; E309-R359 HydrophobicContact CG-CB 4.19Å; E309-R359 IonicContact OE1-CZ 3.44Å; E309-R359 VanDerWaalsContact OE1-CZ 3.25Å; E309-R359 IonicContact OE1-NE 3.25Å; E309-R359 PolarHBondContact OE1-NE 2.79Å; E309-R359 IonicContact OE1-NH2 3.3Å; E309-R359 PolarHBondContact OE1-NH2 3.07Å; E309-R359 WeakPolarHBondContact OE2-CD 3.32Å; E309-R359 IonicContact OE2-CZ 3.6Å; E309-R359 IonicContact OE2-NE 3.89Å; E309-R359 PolarHBondContact OE2-NE 3.47Å; R359-A363 WeakPolarHBondContact O-CB 3.41Å; R359-A363 PolarHBondContact O-N 2.78Å; R359-Y375 HydrophobicContact CB-CD1 4.33Å; R359-Y375 HydrophobicContact CB-CE1 4.33Å; R359-Y375 HydrophobicContact CG-CD1 4.33Å; R359-Y375 PolarHBondContact NH1-O 2.88Å; R359-A378 HydrophobicContact CG-CB 3.56Å
360L97.9Very high93.7Very high3 Ų312 Ų122%0.0166%0.063CC..Hα-helixtrans-66.1-55175.8-66.3-174.7000111.5L306 E309 A310 L322 F337 V342 S358 L362 A363 F364 W381L306-L360 HydrophobicContact CD1-CB 4.03Å; L306-L360 HydrophobicContact CD1-CD2 4.01Å; L306-L360 VanDerWaalsContact CD1-O 3.24Å; L306-L360 WeakPolarHBondContact CD1-O 3.49Å; E309-L360 HydrophobicContact CB-CD2 4.14Å; A310-L360 HydrophobicContact CB-CD2 3.8Å; L322-L360 HydrophobicContact CD2-CD1 3.93Å; L322-L360 HydrophobicContact CD2-CD2 4.3Å; F337-L360 HydrophobicContact CE2-CB 4.07Å; F337-L360 HydrophobicContact CZ-CB 4.36Å; V342-L360 HydrophobicContact CG1-CD1 4.15Å; S358-L360 PolarHBondContact O-N 3.34Å; S358-L360 VanDerWaalsContact OG-CB 3.3Å; S358-L360 WeakPolarHBondContact OG-CB 3.45Å; S358-L360 PolarHBondContact OG-N 3.26Å; L360-L362 VanDerWaalsContact C-N 3.26Å; L360-L362 PolarHBondContact O-N 2.82Å; L360-A363 WeakPolarHBondContact O-CA 3.13Å; L360-A363 WeakPolarHBondContact O-CB 3.44Å; L360-A363 PolarHBondContact O-N 2.91Å; L360-F364 PolarHBondContact O-N 3.2Å; L360-W381 HydrophobicContact CD1-CE3 4.25Å; L360-W381 HydrophobicContact CD1-CH2 3.55Å; L360-W381 HydrophobicContact CD1-CZ3 3.25Å; L360-W381 HydrophobicContact CG-CE3 4.4Å; L360-W381 HydrophobicContact CG-CZ3 3.75Å
361T98.1Very high94.3Very high0 Ų011.5 Ų11.50%06%0.061CC..Hα-helixtrans-56.1-43.5177.2-67.20000111.3W87 E345 M347 L357 S358 A363 F364 F365W87-T361 HydrophobicContact CH2-CG2 4.07Å; E345-T361 WeakPolarHBondContact OE1-CB 3.47Å; E345-T361 PolarHBondContact OE1-N 2.83Å; E345-T361 PolarHBondContact OE1-OG1 3.35Å; E345-T361 PolarHBondContact OE2-OG1 3.19Å; M347-T361 HydrophobicContact CG-CG2 3.73Å; M347-T361 VanDerWaalsContact CG-OG1 3.3Å; M347-T361 WeakPolarHBondContact CG-OG1 3.36Å; L357-T361 HydrophobicContact CD1-CG2 3.68Å; S358-T361 PolarHBondContact O-N 3.49Å; T361-A363 VanDerWaalsContact C-N 3.31Å; T361-A363 PolarHBondContact O-N 3.36Å; T361-F364 WeakPolarHBondContact O-CB 3.45Å; T361-F364 PolarHBondContact O-N 3.42Å; T361-F365 HydrophobicContact CG2-CD2 4.07Å; T361-F365 HydrophobicContact CG2-CE2 3.84Å; T361-F365 VanDerWaalsContact O-CD2 3.24Å; T361-F365 WeakPolarHBondContact O-CD2 3.44Å; T361-F365 PolarHBondContact O-N 2.81Å
362L98.4Very high95Very high0 Ų014.5 Ų14.50%08%0.076CC..Hα-helixtrans-63.2-36176-63.5-168000113.4T90 L357 S358 L360 F365 T366 V373 Y375 A378T90-L362 HydrophobicContact CG2-CD2 3.36Å; L357-L362 HydrophobicContact CD2-CD1 4.11Å; L357-L362 HydrophobicContact CD2-CD2 3.45Å; L357-L362 VanDerWaalsContact CD2-CD2 3.45Å; L357-L362 HydrophobicContact CD2-CG 3.79Å; L357-L362 HydrophobicContact CG-CD2 4.34Å; S358-L362 PolarHBondContact O-N 2.85Å; L360-L362 VanDerWaalsContact C-N 3.26Å; L360-L362 PolarHBondContact O-N 2.82Å; L362-F365 PolarHBondContact O-N 3.18Å; L362-T366 PolarHBondContact O-N 3.24Å; L362-T366 PolarHBondContact O-OG1 2.85Å; L362-T366 VanDerWaalsContact O-OG1 3.07Å; L362-V373 HydrophobicContact CB-CG1 3.8Å; L362-V373 HydrophobicContact CD1-CG1 4.3Å; L362-V373 HydrophobicContact CD2-CG1 3.82Å; L362-V373 HydrophobicContact CG-CG1 4.19Å; L362-Y375 HydrophobicContact CB-CD1 3.94Å; L362-Y375 HydrophobicContact CB-CE1 3.78Å; L362-Y375 HydrophobicContact CD1-CD1 4.12Å; L362-Y375 HydrophobicContact CD1-CG 4.42Å; L362-A378 HydrophobicContact CD1-CB 3.78Å
363A98.4Very high95.7Very high0 Ų015.1 Ų15.10%08%0.078CC..Hα-helixtrans-70.6-33.4176.800000113.2A305 L306 E309 R359 L360 T361 F365 T366 D367 Y375A305-A363 HydrophobicContact CB-CB 4.25Å; L306-A363 HydrophobicContact CB-CB 4.27Å; L306-A363 HydrophobicContact CD1-CB 4.25Å; E309-A363 HydrophobicContact CB-CB 4.33Å; E309-A363 HydrophobicContact CG-CB 4.06Å; R359-A363 WeakPolarHBondContact O-CB 3.41Å; R359-A363 PolarHBondContact O-N 2.78Å; L360-A363 WeakPolarHBondContact O-CA 3.13Å; L360-A363 WeakPolarHBondContact O-CB 3.44Å; L360-A363 PolarHBondContact O-N 2.91Å; T361-A363 VanDerWaalsContact C-N 3.31Å; T361-A363 PolarHBondContact O-N 3.36Å; A363-F365 VanDerWaalsContact C-N 3.35Å; A363-T366 WeakPolarHBondContact O-CB 3.48Å; A363-T366 PolarHBondContact O-N 3.41Å; A363-D367 WeakPolarHBondContact O-CB 3.27Å; A363-D367 PolarHBondContact O-N 2.95Å; A363-Y375 WeakPolarHBondContact CA-OH 3.46Å; A363-Y375 HydrophobicContact CB-CE1 4.36Å; A363-Y375 WeakPolarHBondContact CB-OH 3.48Å
364F98.4Very high96.5Very high0 Ų018.2 Ų18.20%09%0.094CC..Hα-helixtrans-58.1-48.4167.3171.9-87.2000111.1F239 F244 M247 F301 F337 L360 T361 T366 D367 S368F239-F364 HydrophobicContact CB-CD1 4.29Å; F239-F364 HydrophobicContact CB-CE1 3.79Å; F239-F364 HydrophobicContact CB-CZ 4.22Å; F239-F364 HydrophobicContact CD2-CB 4.14Å; F239-F364 AromaticContact CD2-CD1 3.28Å; F239-F364 HydrophobicContact CD2-CD1 3.28Å; F239-F364 AromaticContact CD2-CD2 3.87Å; F239-F364 HydrophobicContact CD2-CD2 3.87Å; F239-F364 AromaticContact CD2-CE1 3.55Å; F239-F364 HydrophobicContact CD2-CE1 3.55Å; F239-F364 HydrophobicContact CD2-CE2 4.1Å; F239-F364 AromaticContact CD2-CG 3.46Å; F239-F364 HydrophobicContact CD2-CG 3.46Å; F239-F364 VanDerWaalsContact CD2-CG 3.46Å; F239-F364 AromaticContact CD2-CZ 3.96Å; F239-F364 HydrophobicContact CD2-CZ 3.96Å; F239-F364 HydrophobicContact CE2-CB 3.9Å; F239-F364 AromaticContact CE2-CD1 3.89Å; F239-F364 HydrophobicContact CE2-CD1 3.89Å; F239-F364 AromaticContact CE2-CD2 3.73Å; F239-F364 HydrophobicContact CE2-CD2 3.73Å; F239-F364 HydrophobicContact CE2-CE1 4.39Å; F239-F364 HydrophobicContact CE2-CE2 4.25Å; F239-F364 AromaticContact CE2-CG 3.54Å; F239-F364 HydrophobicContact CE2-CG 3.54Å; F239-F364 HydrophobicContact CG-CD1 4.12Å; F239-F364 AromaticContact CG-CE1 3.92Å; F239-F364 HydrophobicContact CG-CE1 3.92Å; F239-F364 HydrophobicContact CG-CZ 4.14Å; F239-F364 HydrophobicContact CZ-CD2 4.47Å; F244-F364 AromaticContact CD1-CE2 3.88Å; F244-F364 HydrophobicContact CD1-CE2 3.88Å; F244-F364 AromaticContact CD1-CZ 3.97Å; F244-F364 HydrophobicContact CD1-CZ 3.97Å; F244-F364 AromaticContact CE1-CE2 3.63Å; F244-F364 HydrophobicContact CE1-CE2 3.63Å; F244-F364 AromaticContact CE1-CZ 3.71Å; F244-F364 HydrophobicContact CE1-CZ 3.71Å; M247-F364 HydrophobicContact CE-CD2 4.42Å; M247-F364 HydrophobicContact CE-CE2 4.1Å; M247-F364 HydrophobicContact SD-CE2 4.13Å; M247-F364 HydrophobicContact SD-CZ 4.44Å; F301-F364 HydrophobicContact CE1-CD2 4.02Å; F301-F364 AromaticContact CE1-CE2 3.74Å; F301-F364 HydrophobicContact CE1-CE2 3.74Å; F301-F364 HydrophobicContact CE2-CD2 4.48Å; F301-F364 AromaticContact CZ-CD2 3.9Å; F301-F364 HydrophobicContact CZ-CD2 3.9Å; F301-F364 AromaticContact CZ-CE2 3.72Å; F301-F364 HydrophobicContact CZ-CE2 3.72Å; F337-F364 HydrophobicContact CZ-CB 4.37Å; L360-F364 PolarHBondContact O-N 3.2Å; T361-F364 WeakPolarHBondContact O-CB 3.45Å; T361-F364 PolarHBondContact O-N 3.42Å; F364-T366 VanDerWaalsContact C-N 3.26Å; F364-T366 PolarHBondContact O-N 2.82Å; F364-D367 PolarHBondContact O-N 2.99Å; F364-S368 PolarHBondContact O-N 2.86Å
365F98.3Very high97Very high0 Ų018.5 Ų18.50%010%0.095CC..Hα-helixtrans-64.7-31179.4-77.9-69.9000112.9W87 L91 L237 F239 T361 L362 A363 S368 W371 V373W87-F365 AromaticContact CH2-CD2 3.8Å; W87-F365 HydrophobicContact CH2-CD2 3.8Å; W87-F365 AromaticContact CH2-CE2 3.22Å; W87-F365 HydrophobicContact CH2-CE2 3.22Å; W87-F365 AromaticContact CH2-CZ 3.87Å; W87-F365 HydrophobicContact CH2-CZ 3.87Å; W87-F365 HydrophobicContact CZ2-CE2 4.2Å; W87-F365 AromaticContact CZ3-CD2 3.71Å; W87-F365 HydrophobicContact CZ3-CD2 3.71Å; W87-F365 AromaticContact CZ3-CE2 3.52Å; W87-F365 HydrophobicContact CZ3-CE2 3.52Å; W87-F365 HydrophobicContact CZ3-CG 4.44Å; W87-F365 HydrophobicContact CZ3-CZ 4.06Å; L91-F365 HydrophobicContact CD1-CD1 4.37Å; L91-F365 HydrophobicContact CD2-CB 4.08Å; L91-F365 HydrophobicContact CD2-CG 4.32Å; L237-F365 HydrophobicContact CB-CE1 3.68Å; L237-F365 HydrophobicContact CB-CZ 4.02Å; F239-F365 HydrophobicContact CB-CZ 4.43Å; T361-F365 HydrophobicContact CG2-CD2 4.07Å; T361-F365 HydrophobicContact CG2-CE2 3.84Å; T361-F365 VanDerWaalsContact O-CD2 3.24Å; T361-F365 WeakPolarHBondContact O-CD2 3.44Å; T361-F365 PolarHBondContact O-N 2.81Å; L362-F365 PolarHBondContact O-N 3.18Å; A363-F365 VanDerWaalsContact C-N 3.35Å; F365-S368 WeakPolarHBondContact O-CB 3.48Å; F365-S368 PolarHBondContact O-OG 3.33Å; F365-W371 AromaticContact CD1-CD1 3.53Å; F365-W371 AromaticContact CD1-NE1 3.66Å; F365-V373 HydrophobicContact CB-CG2 3.92Å
366T98.1Very high97.3Very high42 Ų4222 Ų2226%0.25812%0.119SC..Hα-helixtrans-66.3-49.9171.2-60.40000111A305 L362 A363 F364 S368 G369 V373 Y375A305-T366 HydrophobicContact CB-CG2 4.18Å; L362-T366 PolarHBondContact O-N 3.24Å; L362-T366 PolarHBondContact O-OG1 2.85Å; L362-T366 VanDerWaalsContact O-OG1 3.07Å; A363-T366 WeakPolarHBondContact O-CB 3.48Å; A363-T366 PolarHBondContact O-N 3.41Å; F364-T366 VanDerWaalsContact C-N 3.26Å; F364-T366 PolarHBondContact O-N 2.82Å; T366-S368 PolarHBondContact O-N 2.83Å; T366-G369 PolarHBondContact O-N 2.87Å; T366-V373 WeakPolarHBondContact OG1-CG2 3.24Å; T366-Y375 WeakPolarHBondContact OG1-CE2 3.47Å; T366-Y375 PolarHBondContact OG1-OH 3.16Å
367D98.3Very high97.4Very high6 Ų623.3 Ų23.33%0.03213%0.126CC..Hα-helixtrans-68.6-19.8-178.4-83.8-33.9000113.4M247 R255 T303 P304 A305 L306 A363 F364 G369M247-D367 HydrophobicContact CE-CB 4.11Å; M247-D367 WeakPolarHBondContact CE-O 3.41Å; R255-D367 PolarHBondContact NE-O 3.12Å; R255-D367 VanDerWaalsContact NE-O 3.09Å; R255-D367 PolarHBondContact NH2-O 2.83Å; R255-D367 IonicContact NH2-OD1 3.09Å; T303-D367 VanDerWaalsContact C-OD2 3.29Å; T303-D367 WeakPolarHBondContact CB-OD2 2.97Å; T303-D367 HydrophobicContact CG2-CB 4.22Å; T303-D367 WeakPolarHBondContact OG1-CB 3.49Å; T303-D367 VanDerWaalsContact OG1-CG 3.29Å; T303-D367 PolarHBondContact OG1-OD2 3.26Å; P304-D367 WeakPolarHBondContact CD-OD1 3.39Å; A305-D367 WeakPolarHBondContact CB-OD1 3.45Å; A305-D367 PolarHBondContact N-OD1 3.46Å; A305-D367 VanDerWaalsContact N-OD1 3.16Å; A305-D367 PolarHBondContact N-OD2 2.93Å; L306-D367 WeakPolarHBondContact CB-OD2 3.49Å; L306-D367 PolarHBondContact N-OD2 2.66Å; A363-D367 WeakPolarHBondContact O-CB 3.27Å; A363-D367 PolarHBondContact O-N 2.95Å; F364-D367 PolarHBondContact O-N 2.99Å; D367-G369 PolarHBondContact O-N 3.27Å
368S98.1Very high97.4Very high0 Ų024.3 Ų24.30%013%0.134CC..THydrogen-bonded Turntrans-58.5-26.6173.680.60000113M247 R248 F364 F365 T366 W370M247-S368 WeakPolarHBondContact CA-O 3.23Å; M247-S368 VanDerWaalsContact CE-CA 3.49Å; R248-S368 PolarHBondContact N-O 3.2Å; F364-S368 PolarHBondContact O-N 2.86Å; F365-S368 WeakPolarHBondContact O-CB 3.48Å; F365-S368 PolarHBondContact O-OG 3.33Å; T366-S368 PolarHBondContact O-N 2.83Å; S368-W370 VanDerWaalsContact CB-CE3 3.41Å; S368-W370 PolarHBondContact O-N 2.98Å; S368-W370 PolarHBondContact OG-N 3.49Å; S368-W370 VanDerWaalsContact OG-N 3.16Å
369G97.3Very high97.3Very high9 Ų928 Ų289%0.09315%0.151CC..SBendtrans71.74-17500000113.8R94 R248 T366 D367R94-G369 WeakPolarHBondContact CD-O 3.29Å; R248-G369 WeakPolarHBondContact O-CA 3.21Å; T366-G369 PolarHBondContact O-N 2.87Å; D367-G369 PolarHBondContact O-N 3.27Å
370W96.4Very high97Very high4 Ų427.9 Ų27.92%0.01516%0.162CC..SBendtrans-91.9-25.6179.9-54.7-35.1000113.4R94 R202 P203 N243 L246 M247 S368R94-W370 WeakPolarHBondContact CB-O 3.25Å; R94-W370 PolarHBondContact N-O 3.05Å; R202-W370 HydrophobicContact CB-CB 3.86Å; R202-W370 HydrophobicContact CB-CD2 4.44Å; R202-W370 HydrophobicContact CB-CG 3.72Å; R202-W370 HydrophobicContact CG-CB 3.72Å; R202-W370 HydrophobicContact CG-CG 4Å; P203-W370 HydrophobicContact CG-CZ3 4.41Å; N243-W370 HydrophobicContact CB-CH2 3.92Å; L246-W370 HydrophobicContact CB-CZ2 4.21Å; L246-W370 PolarHBondContact O-NE1 2.94Å; M247-W370 HydrophobicContact CG-CH2 4.08Å; M247-W370 HydrophobicContact CG-CZ2 3.98Å; S368-W370 VanDerWaalsContact CB-CE3 3.41Å; S368-W370 PolarHBondContact O-N 2.98Å; S368-W370 PolarHBondContact OG-N 3.49Å; S368-W370 VanDerWaalsContact OG-N 3.16Å
371W97Very high96.9Very high0 Ų028.2 Ų28.20%016%0.163CC..EExtended strand (participates in β ladder)trans-131.3143.7-168.8-45.8101.6000111.9L56 L91 S92 V93 R202 L237 F365 V373L56-W371 HydrophobicContact CB-CZ3 4.31Å; L56-W371 HydrophobicContact CD1-CH2 4.02Å; L56-W371 HydrophobicContact CD1-CZ3 3.92Å; L56-W371 HydrophobicContact CD2-CZ3 4.36Å; L56-W371 HydrophobicContact CG-CZ3 4.42Å; L91-W371 HydrophobicContact CB-CB 4.46Å; L91-W371 HydrophobicContact CB-CD2 4.25Å; L91-W371 HydrophobicContact CB-CE3 3.94Å; L91-W371 HydrophobicContact CB-CG 4.48Å; L91-W371 HydrophobicContact CD1-CD2 3.98Å; L91-W371 HydrophobicContact CD1-CE3 4.31Å; L91-W371 HydrophobicContact CD1-CG 4.16Å; L91-W371 HydrophobicContact CD2-CB 3.92Å; L91-W371 HydrophobicContact CD2-CG 4.15Å; S92-W371 CarbonylContact O-C 3.48Å; S92-W371 WeakPolarHBondContact O-CA 3.4Å; V93-W371 HydrophobicContact CG2-CE3 4.07Å; V93-W371 HydrophobicContact CG2-CZ3 3.61Å; R202-W371 HydrophobicContact CG-CH2 4.13Å; R202-W371 HydrophobicContact CG-CZ2 3.82Å; R202-W371 VanDerWaalsContact NH1-CH2 3.31Å; L237-W371 HydrophobicContact CD2-CH2 3.88Å; L237-W371 HydrophobicContact CD2-CZ2 3.74Å; F365-W371 AromaticContact CD1-CD1 3.53Å; F365-W371 AromaticContact CD1-NE1 3.66Å; W371-V373 HydrophobicContact CB-CG2 4.18Å
372D96.3Very high96.8Very high67 Ų6730.1 Ų30.136%0.35817%0.171SC..EExtended strand (participates in β ladder)trans-88.9135.8154.8-61.4-39.8000107.8S92 R94S92-D372 PolarHBondContact N-O 3.12Å; S92-D372 PolarHBondContact O-N 3.49Å; R94-D372 IonicContact CZ-OD1 2.72Å; R94-D372 IonicContact NH1-OD1 3.31Å; R94-D372 PolarHBondContact NH1-OD1 3.08Å
373V97.7Very high96.6Very high25 Ų2530.1 Ų30.115%0.15217%0.171CC..EExtended strand (participates in β ladder)trans-122.9127.6-164.7-173.20000111.7T90 L91 L362 F365 T366 W371 Y375T90-V373 HydrophobicContact CG2-CG1 4.09Å; T90-V373 WeakPolarHBondContact O-CA 3.41Å; L91-V373 HydrophobicContact CD2-CB 4.44Å; L91-V373 HydrophobicContact CD2-CG1 4.22Å; L91-V373 HydrophobicContact CD2-CG2 3.83Å; L362-V373 HydrophobicContact CB-CG1 3.8Å; L362-V373 HydrophobicContact CD1-CG1 4.3Å; L362-V373 HydrophobicContact CD2-CG1 3.82Å; L362-V373 HydrophobicContact CG-CG1 4.19Å; F365-V373 HydrophobicContact CB-CG2 3.92Å; T366-V373 WeakPolarHBondContact OG1-CG2 3.24Å; W371-V373 HydrophobicContact CB-CG2 4.18Å; V373-Y375 HydrophobicContact CB-CD2 4.44Å; V373-Y375 HydrophobicContact CB-CE2 4.32Å; V373-Y375 HydrophobicContact CG1-CD2 4.45Å; V373-Y375 HydrophobicContact CG1-CE2 4.5Å; V373-Y375 PolarHBondContact O-N 3.32Å
374D97.2Very high96.5Very high68 Ų6830.3 Ų30.336%0.36417%0.172SC..  trans-84.195.5172.5-173.5-2.1000111.3T90 S376 L377T90-D374 PolarHBondContact O-N 3.19Å; D374-S376 PolarHBondContact O-N 3.02Å; D374-S376 WeakPolarHBondContact OD1-CB 3.43Å; D374-S376 PolarHBondContact OD1-N 2.98Å; D374-S376 PolarHBondContact OD1-OG 3.49Å; D374-S376 PolarHBondContact OD2-OG 2.8Å; D374-S376 VanDerWaalsContact OD2-OG 3.07Å; D374-L377 HydrophobicContact CB-CD1 4.43Å; D374-L377 PolarHBondContact O-N 2.77Å
375Y97.1Very high96.4Very high51 Ų5134.7 Ų34.720%0.219%0.192CC..G310 helixtrans-67.6-9.6176.7-83.9-88000115.2E309 R359 L362 A363 T366 V373 L377 A378E309-Y375 HydrophobicContact CG-CE1 4.47Å; R359-Y375 HydrophobicContact CB-CD1 4.33Å; R359-Y375 HydrophobicContact CB-CE1 4.33Å; R359-Y375 HydrophobicContact CG-CD1 4.33Å; R359-Y375 PolarHBondContact NH1-O 2.88Å; L362-Y375 HydrophobicContact CB-CD1 3.94Å; L362-Y375 HydrophobicContact CB-CE1 3.78Å; L362-Y375 HydrophobicContact CD1-CD1 4.12Å; L362-Y375 HydrophobicContact CD1-CG 4.42Å; A363-Y375 WeakPolarHBondContact CA-OH 3.46Å; A363-Y375 HydrophobicContact CB-CE1 4.36Å; A363-Y375 WeakPolarHBondContact CB-OH 3.48Å; T366-Y375 WeakPolarHBondContact OG1-CE2 3.47Å; T366-Y375 PolarHBondContact OG1-OH 3.16Å; V373-Y375 HydrophobicContact CB-CD2 4.44Å; V373-Y375 HydrophobicContact CB-CE2 4.32Å; V373-Y375 HydrophobicContact CG1-CD2 4.45Å; V373-Y375 HydrophobicContact CG1-CE2 4.5Å; V373-Y375 PolarHBondContact O-N 3.32Å; Y375-L377 PolarHBondContact O-N 3.41Å; Y375-A378 WeakPolarHBondContact O-CB 3.12Å; Y375-A378 PolarHBondContact O-N 3.26Å
376S96.5Very high96.3Very high90 Ų9038.3 Ų38.363%0.62921%0.211SC*.G310 helixtrans-69.7-18.5176.176.80000112.7D374 A378D374-S376 PolarHBondContact O-N 3.02Å; D374-S376 WeakPolarHBondContact OD1-CB 3.43Å; D374-S376 PolarHBondContact OD1-N 2.98Å; D374-S376 PolarHBondContact OD1-OG 3.49Å; D374-S376 PolarHBondContact OD2-OG 2.8Å; D374-S376 VanDerWaalsContact OD2-OG 3.07Å; S376-A378 VanDerWaalsContact C-N 3.33Å
377L95Very high96.2Very high33 Ų3338.7 Ų38.717%0.17321%0.211CC..G310 helixtrans-86.5-4177.9-57.2179.8000113.4R89 T90 D374 Y375 E379R89-L377 HydrophobicContact CB-CD1 3.62Å; T90-L377 WeakPolarHBondContact OG1-CD1 3.33Å; D374-L377 HydrophobicContact CB-CD1 4.43Å; D374-L377 PolarHBondContact O-N 2.77Å; Y375-L377 PolarHBondContact O-N 3.41Å; L377-E379 PolarHBondContact O-N 2.89Å
378A96.4Very high96.2Very high23 Ų2339.1 Ų39.119%0.1922%0.217CC..  trans-63.8132.7175.300000111.2R359 L362 Y375 S376R359-A378 HydrophobicContact CG-CB 3.56Å; L362-A378 HydrophobicContact CD1-CB 3.78Å; Y375-A378 WeakPolarHBondContact O-CB 3.12Å; Y375-A378 PolarHBondContact O-N 3.26Å; S376-A378 VanDerWaalsContact C-N 3.33Å
379E94Very high96.2Very high78 Ų7841.2 Ų41.236%0.36423%0.231SC..  trans-79.8150.9175.8-68.1-178.293.900111.6V356 L357 L377 W381V356-E379 HydrophobicContact CG1-CB 3.68Å; L357-E379 PolarHBondContact N-OE2 2.85Å; L357-E379 PolarHBondContact O-N 2.88Å; L377-E379 PolarHBondContact O-N 2.89Å; E379-W381 PolarHBondContact O-N 3.02Å
380P93.1Very high96.2Very high87 Ų8741.6 Ų41.657%0.56523%0.232SC*.  trans-62.7110169.9-2133.3000111.1Y382P380-Y382 HydrophobicContact CB-CE2 3.8Å; P380-Y382 WeakPolarHBondContact O-CD2 3.45Å; P380-Y382 WeakPolarHBondContact O-CE2 3.38Å
381W95Very high96.3Very high9 Ų941.4 Ų41.43%0.03423%0.232CC..  trans-96.8132.6174.5-175.543.7000110.6H313 F314 V342 D344 E345 V356 L360 E379 Y383H313-W381 HydrophobicContact CB-CZ3 4.42Å; H313-W381 AromaticContact CD2-CE3 3.51Å; H313-W381 AromaticContact CD2-CH2 3.63Å; H313-W381 AromaticContact CD2-CZ3 3.13Å; H313-W381 WeakPolarHBondContact CD2-CZ3 3.21Å; H313-W381 AromaticContact CE1-CD2 3.52Å; H313-W381 AromaticContact CE1-CE3 3.19Å; H313-W381 AromaticContact CE1-CG 3.95Å; H313-W381 AromaticContact CE1-CZ3 3.71Å; H313-W381 PolarHBondContact CE1-O 3.24Å; H313-W381 AromaticContact CG-CE3 3.72Å; H313-W381 AromaticContact CG-CZ3 3.62Å; H313-W381 AromaticContact ND1-CE3 3.6Å; H313-W381 AromaticContact NE2-CD2 3.51Å; H313-W381 AromaticContact NE2-CE2 3.89Å; H313-W381 AromaticContact NE2-CE3 3.15Å; H313-W381 AromaticContact NE2-CH2 3.57Å; H313-W381 AromaticContact NE2-CZ2 3.88Å; H313-W381 AromaticContact NE2-CZ3 3.19Å; H313-W381 WeakPolarHBondContact NE2-CZ3 3.4Å; F314-W381 AromaticContact CE1-CH2 3.96Å; F314-W381 HydrophobicContact CE1-CH2 3.96Å; F314-W381 AromaticContact CZ-CH2 3.68Å; F314-W381 HydrophobicContact CZ-CH2 3.68Å; F314-W381 HydrophobicContact CZ-CZ3 4.32Å; V342-W381 HydrophobicContact CB-CH2 4.32Å; V342-W381 HydrophobicContact CB-CZ2 4.12Å; V342-W381 HydrophobicContact CG1-CH2 4.26Å; V342-W381 WeakPolarHBondContact O-CZ2 3.44Å; V342-W381 PolarHBondContact O-NE1 2.92Å; D344-W381 VanDerWaalsContact OD1-CD1 3.31Å; D344-W381 PolarHBondContact OD1-NE1 2.7Å; D344-W381 VanDerWaalsContact OD1-NE1 3.09Å; E345-W381 HydrophobicContact CB-CZ2 4.17Å; E345-W381 HydrophobicContact CG-CD2 4.29Å; E345-W381 HydrophobicContact CG-CE3 4.49Å; E345-W381 HydrophobicContact CG-CZ2 4.32Å; V356-W381 HydrophobicContact CG1-CB 3.85Å; V356-W381 HydrophobicContact CG1-CG 4.28Å; L360-W381 HydrophobicContact CD1-CE3 4.25Å; L360-W381 HydrophobicContact CD1-CH2 3.55Å; L360-W381 HydrophobicContact CD1-CZ3 3.25Å; L360-W381 HydrophobicContact CG-CE3 4.4Å; L360-W381 HydrophobicContact CG-CZ3 3.75Å; E379-W381 PolarHBondContact O-N 3.02Å; W381-Y383 HydrophobicContact CZ2-CD1 4.18Å
382Y95Very high96.3Very high41 Ų4141.4 Ų41.416%0.16123%0.232CC..  trans-117.1-29.1-171.5-64.9-85.4000113.5P380 G384 K385 H424 K426P380-Y382 HydrophobicContact CB-CE2 3.8Å; P380-Y382 WeakPolarHBondContact O-CD2 3.45Å; P380-Y382 WeakPolarHBondContact O-CE2 3.38Å; Y382-G384 PolarHBondContact O-N 3.13Å; Y382-K385 VanDerWaalsContact O-CB 3.3Å; Y382-K385 WeakPolarHBondContact O-CB 3.05Å; Y382-K385 PolarHBondContact O-N 3.45Å; Y382-H424 WeakPolarHBondContact CB-ND1 3.47Å; Y382-K426 HydrophobicContact CD1-CG 4.22Å; Y382-K426 HydrophobicContact CD2-CB 4.06Å; Y382-K426 HydrophobicContact CD2-CG 3.94Å; Y382-K426 HydrophobicContact CE1-CG 3.94Å; Y382-K426 HydrophobicContact CE2-CB 4.16Å; Y382-K426 HydrophobicContact CE2-CG 3.65Å; Y382-K426 HydrophobicContact CG-CB 4.42Å; Y382-K426 HydrophobicContact CG-CG 4.22Å
383Y95.6Very high96.4Very high0 Ų040 Ų400%022%0.223CC..THydrogen-bonded Turntrans-58.5136.1176.2-176.5-88.9000110.7H313 R340 V341 V342 G343 D344 W381 K385 F391 P412 Y423 L464H313-Y383 PolarHBondContact NE2-O 2.65Å; R340-Y383 PolarHBondContact O-OH 3.45Å; V341-Y383 WeakPolarHBondContact O-CE1 3.33Å; V342-Y383 VanDerWaalsContact C-CD1 3.47Å; G343-Y383 VanDerWaalsContact N-CE1 3.29Å; D344-Y383 WeakPolarHBondContact OD1-CB 3.19Å; W381-Y383 HydrophobicContact CZ2-CD1 4.18Å; Y383-K385 PolarHBondContact O-N 2.84Å; Y383-F391 HydrophobicContact CD1-CZ 4.47Å; Y383-F391 HydrophobicContact CE1-CE1 4.49Å; Y383-F391 AromaticContact CE1-CZ 3.74Å; Y383-F391 HydrophobicContact CE1-CZ 3.74Å; Y383-P412 HydrophobicContact CD2-CB 3.98Å; Y383-P412 HydrophobicContact CD2-CG 4.14Å; Y383-P412 HydrophobicContact CE1-CG 4.46Å; Y383-P412 HydrophobicContact CE2-CB 3.35Å; Y383-P412 HydrophobicContact CE2-CG 3.32Å; Y383-P412 WeakPolarHBondContact OH-CG 3.44Å; Y383-Y423 HydrophobicContact CD2-CD2 4.21Å; Y383-Y423 AromaticContact CD2-CE1 3.8Å; Y383-Y423 HydrophobicContact CD2-CE1 3.8Å; Y383-Y423 AromaticContact CD2-CE2 3.44Å; Y383-Y423 HydrophobicContact CD2-CE2 3.44Å; Y383-Y423 VanDerWaalsContact CD2-CE2 3.44Å; Y383-Y423 AromaticContact CD2-CZ 3.18Å; Y383-Y423 WeakPolarHBondContact CD2-OH 3.49Å; Y383-Y423 HydrophobicContact CE2-CD2 4.21Å; Y383-Y423 HydrophobicContact CE2-CE1 4.46Å; Y383-Y423 AromaticContact CE2-CE2 3.3Å; Y383-Y423 HydrophobicContact CE2-CE2 3.3Å; Y383-Y423 AromaticContact CE2-CZ 3.45Å; Y383-Y423 VanDerWaalsContact CE2-CZ 3.45Å; Y383-Y423 VanDerWaalsContact CE2-OH 3.27Å; Y383-Y423 WeakPolarHBondContact CE2-OH 3.5Å; Y383-L464 HydrophobicContact CE2-CD1 4.42Å; Y383-L464 VanDerWaalsContact OH-CD1 3.23Å; Y383-L464 WeakPolarHBondContact OH-CD1 3.12Å
384G96.6Very high96.4Very high3 Ų340.4 Ų40.43%0.03122%0.224CC..THydrogen-bonded Turntrans70.3-7.7179.500000116F314 Y382 N386 L387F314-G384 WeakPolarHBondContact CD1-O 3.47Å; Y382-G384 PolarHBondContact O-N 3.13Å; G384-N386 PolarHBondContact O-N 3.31Å; G384-L387 WeakPolarHBondContact O-CG 3.31Å; G384-L387 PolarHBondContact O-N 2.77Å
385K96.1Very high96.5Very high93 Ų9337.1 Ų37.140%0.40421%0.206SC..THydrogen-bonded Turntrans-65.6124.5-169.3-167.9176.3-172.8162.40112.1H313 Y382 Y383 L387H313-K385 WeakPolarHBondContact O-CA 3.43Å; Y382-K385 VanDerWaalsContact O-CB 3.3Å; Y382-K385 WeakPolarHBondContact O-CB 3.05Å; Y382-K385 PolarHBondContact O-N 3.45Å; Y383-K385 PolarHBondContact O-N 2.84Å; K385-L387 PolarHBondContact O-N 3.41Å
386N95.6Very high96.5Very high75 Ų7534.7 Ų34.740%0.40120%0.197SC..THydrogen-bonded Turntrans58.721.7-176.6-50.5-61.8000115.7H313 F314 N315 G384 G388H313-N386 PolarHBondContact O-N 3.48Å; F314-N386 CarbonylContact O-C 3.51Å; F314-N386 WeakPolarHBondContact O-CA 2.94Å; N315-N386 HydrophobicContact CB-CB 4.2Å; G384-N386 PolarHBondContact O-N 3.31Å; N386-G388 VanDerWaalsContact C-N 3.27Å; N386-G388 PolarHBondContact O-N 3.09Å
387L96.6Very high96.6Very high50 Ų5032.7 Ų32.726%0.26218%0.175SC..  trans-79.7-8.7178.7-60.7-171000113.9F314 G384 K385 F391 Y399F314-L387 PolarHBondContact O-N 3.41Å; G384-L387 WeakPolarHBondContact O-CG 3.31Å; G384-L387 PolarHBondContact O-N 2.77Å; K385-L387 PolarHBondContact O-N 3.41Å; L387-F391 HydrophobicContact CB-CB 3.58Å; L387-F391 HydrophobicContact CB-CD1 4.03Å; L387-F391 HydrophobicContact CB-CD2 4.19Å; L387-F391 HydrophobicContact CB-CG 3.65Å; L387-F391 HydrophobicContact CD1-CD1 4.32Å; L387-F391 HydrophobicContact CD1-CD2 3.64Å; L387-F391 HydrophobicContact CD1-CE1 4.49Å; L387-F391 HydrophobicContact CD1-CE2 3.84Å; L387-F391 HydrophobicContact CD1-CG 3.91Å; L387-F391 HydrophobicContact CD1-CZ 4.27Å; L387-F391 HydrophobicContact CG-CG 4.42Å; L387-Y399 HydrophobicContact CB-CE2 4.3Å
388G97.3Very high96.7Very high16 Ų1631.7 Ų31.717%0.16517%0.172CC..  trans82.1178.9171.500000114.3F314 N386 S390 F391F314-G388 VanDerWaalsContact O-CA 3.3Å; F314-G388 WeakPolarHBondContact O-CA 3.08Å; F314-G388 PolarHBondContact O-N 2.95Å; N386-G388 VanDerWaalsContact C-N 3.27Å; N386-G388 PolarHBondContact O-N 3.09Å; G388-S390 VanDerWaalsContact C-N 3.33Å; G388-S390 PolarHBondContact O-N 3.01Å; G388-F391 WeakPolarHBondContact O-CB 3.39Å; G388-F391 PolarHBondContact O-N 3.04Å
389C98.3Very high96.8Very high43 Ų4330.7 Ų30.729%0.29116%0.163SC..Hα-helixtrans-62.2-35.8-173.3-61.70000114.1C316 F391 V392 M393C316-C389 WeakPolarHBondContact CA-SG 3.32Å; C316-C389 HydrophobicContact CB-CB 3.96Å; C316-C389 WeakPolarHBondContact CB-SG 3.48Å; C316-C389 WeakPolarHBondContact SG-CA 2.9Å; C316-C389 WeakPolarHBondContact SG-CB 3.33Å; C316-C389 CovalentContact SG-SG 2.04Å; C316-C389 PolarHBondContact SG-SG 3.4Å; C389-F391 VanDerWaalsContact C-N 3.25Å; C389-F391 PolarHBondContact O-N 2.9Å; C389-V392 PolarHBondContact O-N 2.86Å; C389-M393 HydrophobicContact CB-SD 4.06Å; C389-M393 WeakPolarHBondContact O-CB 3.31Å; C389-M393 PolarHBondContact O-N 3.38Å
390S97.3Very high97Very high17 Ų1727.3 Ų27.312%0.11915%0.148CC..Hα-helixtrans-60.4-36.3178.5173.90000112G388 E394 Y399 R402G388-S390 VanDerWaalsContact C-N 3.33Å; G388-S390 PolarHBondContact O-N 3.01Å; S390-E394 WeakPolarHBondContact CB-OE2 3.43Å; S390-E394 VanDerWaalsContact O-CB 3.29Å; S390-E394 WeakPolarHBondContact O-CB 3.14Å; S390-E394 PolarHBondContact O-N 3.42Å; S390-E394 PolarHBondContact OG-OE2 3.29Å; S390-Y399 WeakPolarHBondContact OG-CA 3.3Å; S390-R402 WeakPolarHBondContact OG-CD 3.31Å
391F98.1Very high97.2Very high0 Ų027.7 Ų27.70%014%0.143CC..Hα-helixtrans-64.2-45.9177.7170.6-99.8000112.7F314 R340 Y383 L387 G388 C389 Y399 P412 Y413F314-F391 HydrophobicContact CD1-CD1 4.02Å; F314-F391 HydrophobicContact CD1-CE1 4Å; F314-F391 HydrophobicContact CE1-CD1 4.27Å; F314-F391 AromaticContact CE1-CE1 3.8Å; F314-F391 HydrophobicContact CE1-CE1 3.8Å; R340-F391 PolarHBondContact NH1-O 3.25Å; Y383-F391 HydrophobicContact CD1-CZ 4.47Å; Y383-F391 HydrophobicContact CE1-CE1 4.49Å; Y383-F391 AromaticContact CE1-CZ 3.74Å; Y383-F391 HydrophobicContact CE1-CZ 3.74Å; L387-F391 HydrophobicContact CB-CB 3.58Å; L387-F391 HydrophobicContact CB-CD1 4.03Å; L387-F391 HydrophobicContact CB-CD2 4.19Å; L387-F391 HydrophobicContact CB-CG 3.65Å; L387-F391 HydrophobicContact CD1-CD1 4.32Å; L387-F391 HydrophobicContact CD1-CD2 3.64Å; L387-F391 HydrophobicContact CD1-CE1 4.49Å; L387-F391 HydrophobicContact CD1-CE2 3.84Å; L387-F391 HydrophobicContact CD1-CG 3.91Å; L387-F391 HydrophobicContact CD1-CZ 4.27Å; L387-F391 HydrophobicContact CG-CG 4.42Å; G388-F391 WeakPolarHBondContact O-CB 3.39Å; G388-F391 PolarHBondContact O-N 3.04Å; C389-F391 VanDerWaalsContact C-N 3.25Å; C389-F391 PolarHBondContact O-N 2.9Å; F391-Y399 HydrophobicContact CB-CD2 3.72Å; F391-Y399 HydrophobicContact CB-CE2 3.78Å; F391-Y399 HydrophobicContact CB-CG 4.41Å; F391-Y399 HydrophobicContact CD2-CD2 4.48Å; F391-Y399 HydrophobicContact CD2-CE1 4.43Å; F391-Y399 HydrophobicContact CD2-CE2 4.39Å; F391-P412 HydrophobicContact CE2-CG 3.83Å; F391-P412 HydrophobicContact CZ-CG 4.33Å; F391-Y413 AromaticContact CD2-CE2 3.76Å; F391-Y413 HydrophobicContact CD2-CE2 3.76Å; F391-Y413 AromaticContact CE2-CE2 3.69Å; F391-Y413 HydrophobicContact CE2-CE2 3.69Å; F391-Y413 AromaticContact CE2-CZ 3.82Å
392V98.1Very high97.3Very high0 Ų033.5 Ų33.50%017%0.165CC..Hα-helixtrans-89.5-32.3-171.455.80000113F314 C316 L319 V341 C389F314-V392 HydrophobicContact CB-CG1 4.17Å; F314-V392 HydrophobicContact CD1-CB 4.49Å; F314-V392 HydrophobicContact CD2-CB 4.3Å; F314-V392 HydrophobicContact CD2-CG1 4.45Å; F314-V392 HydrophobicContact CD2-CG2 4.02Å; F314-V392 HydrophobicContact CE2-CG2 4.05Å; F314-V392 HydrophobicContact CG-CB 4.23Å; F314-V392 HydrophobicContact CG-CG1 4.29Å; F314-V392 HydrophobicContact CG-CG2 4.43Å; F314-V392 HydrophobicContact CZ-CG2 4.48Å; C316-V392 HydrophobicContact CB-CG1 4.17Å; L319-V392 HydrophobicContact CD1-CG1 3.98Å; L319-V392 HydrophobicContact CD1-CG2 3.81Å; L319-V392 HydrophobicContact CD2-CG2 4.3Å; V341-V392 HydrophobicContact CB-CG2 4.37Å; V341-V392 HydrophobicContact CG1-CG2 4.27Å; C389-V392 PolarHBondContact O-N 2.86Å
393M98Very high97.4Very high37 Ų3733 Ų3318%0.18216%0.164CC..Hα-helixtrans-104.3-16-174-60.2172.872.300114.8R285 L319 C389R285-M393 WeakPolarHBondContact CD-O 3.39Å; L319-M393 HydrophobicContact CD1-CG 3.65Å; L319-M393 HydrophobicContact CD1-SD 4.15Å; C389-M393 HydrophobicContact CB-SD 4.06Å; C389-M393 WeakPolarHBondContact O-CB 3.31Å; C389-M393 PolarHBondContact O-N 3.38Å
394E97.8Very high97.5Very high34 Ų3437.5 Ų37.516%0.15918%0.184CC..SBendtrans-108.7173177.2-52.8175.4167.800110.3P286 R340 S390 A398 R402P286-E394 HydrophobicContact CG-CG 4.26Å; R340-E394 PolarHBondContact NH1-O 3.17Å; S390-E394 WeakPolarHBondContact CB-OE2 3.43Å; S390-E394 VanDerWaalsContact O-CB 3.29Å; S390-E394 WeakPolarHBondContact O-CB 3.14Å; S390-E394 PolarHBondContact O-N 3.42Å; S390-E394 PolarHBondContact OG-OE2 3.29Å; E394-A398 HydrophobicContact CB-CB 3.9Å; E394-R402 IonicContact OE1-CZ 3.81Å; E394-R402 IonicContact OE1-NE 3.69Å; E394-R402 IonicContact OE1-NH2 3.79Å; E394-R402 PolarHBondContact OE1-NH2 3.23Å; E394-R402 IonicContact OE2-CZ 2.94Å; E394-R402 IonicContact OE2-NE 3.53Å; E394-R402 PolarHBondContact OE2-NE 3.31Å; E394-R402 IonicContact OE2-NH2 2.75Å
395S98.2Very high97.5Very high0 Ų045.7 Ų45.70%022%0.222CC..  trans-65.5155.7170.965.10000111.8V288 Y397 A398 Y399V288-S395 PolarHBondContact N-OG 3.33Å; V288-S395 VanDerWaalsContact O-CB 3.32Å; V288-S395 WeakPolarHBondContact O-CB 3.24Å; V288-S395 PolarHBondContact O-OG 2.87Å; S395-Y397 PolarHBondContact O-N 3.2Å; S395-A398 PolarHBondContact O-N 3.45Å; S395-A398 WeakPolarHBondContact OG-CB 3.37Å; S395-A398 PolarHBondContact OG-N 3.33Å; S395-Y399 PolarHBondContact O-N 3.06Å; S395-Y399 VanDerWaalsContact O-N 3.11Å
396C98.1Very high97.5Very high0 Ų044.1 Ų44.10%023%0.226CC..Hα-helixtrans-58.8-33.2174.250.70000113Y399 M400 Y413 C462C396-Y399 PolarHBondContact O-N 3.27Å; C396-M400 WeakPolarHBondContact O-CB 3.33Å; C396-M400 WeakPolarHBondContact O-CG 3.35Å; C396-M400 PolarHBondContact O-N 3.42Å; C396-Y413 HydrophobicContact CB-CD1 3.72Å; C396-Y413 HydrophobicContact CB-CD2 3.92Å; C396-Y413 HydrophobicContact CB-CE1 3.45Å; C396-Y413 VanDerWaalsContact CB-CE1 3.45Å; C396-Y413 HydrophobicContact CB-CE2 3.64Å; C396-Y413 HydrophobicContact CB-CG 3.94Å; C396-C462 HydrophobicContact CB-CB 3.61Å; C396-C462 WeakPolarHBondContact CB-SG 3.37Å; C396-C462 WeakPolarHBondContact SG-CA 3.12Å; C396-C462 WeakPolarHBondContact SG-CB 3.45Å; C396-C462 CovalentContact SG-SG 2.02Å; C396-C462 PolarHBondContact SG-SG 3.33Å
397Y98.2Very high97.4Very high47 Ų4744 Ų4418%0.18424%0.242CC..Hα-helixtrans-65.1-46.7175.6179.5-93.8000112.3V288 A290 S395 Y399 M400 M401 Y446V288-Y397 HydrophobicContact CG1-CD1 4.12Å; V288-Y397 HydrophobicContact CG1-CE1 4.28Å; A290-Y397 HydrophobicContact CB-CE2 4.19Å; S395-Y397 PolarHBondContact O-N 3.2Å; Y397-Y399 VanDerWaalsContact C-N 3.32Å; Y397-Y399 PolarHBondContact O-N 2.85Å; Y397-M400 PolarHBondContact O-N 2.79Å; Y397-M401 HydrophobicContact CD1-CG 4.21Å; Y397-M401 HydrophobicContact CE1-CG 3.88Å; Y397-M401 HydrophobicContact CE2-CG 4.34Å; Y397-M401 WeakPolarHBondContact O-CB 3.14Å; Y397-M401 VanDerWaalsContact O-CG 3.3Å; Y397-M401 WeakPolarHBondContact O-CG 3.24Å; Y397-M401 PolarHBondContact O-N 3.45Å; Y397-Y446 WeakPolarHBondContact CD2-O 3.49Å; Y397-Y446 WeakPolarHBondContact CE2-O 3.46Å
398A98.1Very high97.1Very high12 Ų1248.2 Ų48.210%0.09926%0.258CS..Hα-helixtrans-58.1-46.9176.200000111.2V288 E394 S395 M401 R402V288-A398 HydrophobicContact CB-CB 4.18Å; E394-A398 HydrophobicContact CB-CB 3.9Å; S395-A398 PolarHBondContact O-N 3.45Å; S395-A398 WeakPolarHBondContact OG-CB 3.37Å; S395-A398 PolarHBondContact OG-N 3.33Å; A398-M401 PolarHBondContact O-N 2.98Å; A398-R402 WeakPolarHBondContact O-CG 3.49Å; A398-R402 PolarHBondContact O-N 2.61Å
399Y98.3Very high96.9Very high3 Ų350 Ų501%0.01227%0.269CS..Hα-helixtrans-59.1-50.7176.1170.3-95.5000112.2L387 S390 F391 S395 C396 Y397 M401 R402 M403 E411 Y413L387-Y399 HydrophobicContact CB-CE2 4.3Å; S390-Y399 WeakPolarHBondContact OG-CA 3.3Å; F391-Y399 HydrophobicContact CB-CD2 3.72Å; F391-Y399 HydrophobicContact CB-CE2 3.78Å; F391-Y399 HydrophobicContact CB-CG 4.41Å; F391-Y399 HydrophobicContact CD2-CD2 4.48Å; F391-Y399 HydrophobicContact CD2-CE1 4.43Å; F391-Y399 HydrophobicContact CD2-CE2 4.39Å; S395-Y399 PolarHBondContact O-N 3.06Å; S395-Y399 VanDerWaalsContact O-N 3.11Å; C396-Y399 PolarHBondContact O-N 3.27Å; Y397-Y399 VanDerWaalsContact C-N 3.32Å; Y397-Y399 PolarHBondContact O-N 2.85Å; Y399-M401 VanDerWaalsContact C-N 3.31Å; Y399-M401 PolarHBondContact O-N 3.24Å; Y399-R402 PolarHBondContact O-N 2.82Å; Y399-M403 HydrophobicContact CD1-CG 4.21Å; Y399-M403 HydrophobicContact CD2-CE 4.14Å; Y399-M403 HydrophobicContact CD2-CG 4.16Å; Y399-M403 HydrophobicContact CE1-CG 3.71Å; Y399-M403 HydrophobicContact CE2-CE 3.78Å; Y399-M403 HydrophobicContact CE2-CG 3.63Å; Y399-M403 HydrophobicContact CE2-SD 3.91Å; Y399-M403 HydrophobicContact CG-CG 4.43Å; Y399-M403 WeakPolarHBondContact O-CG 3.4Å; Y399-M403 PolarHBondContact O-N 3.13Å; Y399-E411 PolarHBondContact OH-O 3Å; Y399-Y413 AromaticContact CD1-CD2 3.49Å; Y399-Y413 HydrophobicContact CD1-CD2 3.49Å; Y399-Y413 VanDerWaalsContact CD1-CD2 3.49Å; Y399-Y413 AromaticContact CD1-CE2 3.69Å; Y399-Y413 HydrophobicContact CD1-CE2 3.69Å; Y399-Y413 AromaticContact CE1-CD2 3.82Å; Y399-Y413 HydrophobicContact CE1-CD2 3.82Å; Y399-Y413 HydrophobicContact CE1-CE2 4.18Å; Y399-Y413 HydrophobicContact CG-CE2 4.36Å
400M98Very high96.7Very high7 Ų748.9 Ų48.93%0.03426%0.261CS..Hα-helixtrans-58.8-42.9179.6-77.9173.349.800111.8C396 Y397 M403 K404 T410 Y413 D415 P463C396-M400 WeakPolarHBondContact O-CB 3.33Å; C396-M400 WeakPolarHBondContact O-CG 3.35Å; C396-M400 PolarHBondContact O-N 3.42Å; Y397-M400 PolarHBondContact O-N 2.79Å; M400-M403 PolarHBondContact O-N 2.81Å; M400-K404 WeakPolarHBondContact O-CB 3.37Å; M400-K404 VanDerWaalsContact O-CG 3.25Å; M400-K404 WeakPolarHBondContact O-CG 3.28Å; M400-K404 PolarHBondContact O-N 3.07Å; M400-T410 HydrophobicContact CB-CG2 4.34Å; M400-T410 HydrophobicContact CG-CG2 4.29Å; M400-Y413 HydrophobicContact CG-CD2 4.27Å; M400-Y413 HydrophobicContact CG-CG 4.36Å; M400-Y413 VanDerWaalsContact SD-CB 3.54Å; M400-Y413 HydrophobicContact SD-CG 4.33Å; M400-D415 HydrophobicContact CE-CB 4.07Å; M400-P463 HydrophobicContact CE-CG 4.45Å; M400-P463 HydrophobicContact SD-CG 3.95Å
401M97.3Very high96.6Very high94 Ų9450.1 Ų50.146%0.46326%0.264SS..Hα-helixtrans-60.9-46.4177.1-73-60.7-67.400111.5Y397 A398 Y399 M403 K404 Q405Y397-M401 HydrophobicContact CD1-CG 4.21Å; Y397-M401 HydrophobicContact CE1-CG 3.88Å; Y397-M401 HydrophobicContact CE2-CG 4.34Å; Y397-M401 WeakPolarHBondContact O-CB 3.14Å; Y397-M401 VanDerWaalsContact O-CG 3.3Å; Y397-M401 WeakPolarHBondContact O-CG 3.24Å; Y397-M401 PolarHBondContact O-N 3.45Å; A398-M401 PolarHBondContact O-N 2.98Å; Y399-M401 VanDerWaalsContact C-N 3.31Å; Y399-M401 PolarHBondContact O-N 3.24Å; M401-M403 PolarHBondContact O-N 2.86Å; M401-K404 PolarHBondContact O-N 2.74Å; M401-Q405 WeakPolarHBondContact O-CB 3.32Å; M401-Q405 PolarHBondContact O-N 2.89Å
402R97.7Very high96.5Very high131 Ų13150.2 Ų50.249%0.49427%0.265SS..Hα-helixtrans-62.1-42.6176.1-70.7-179.6-172.1-94.510.1112.1S390 E394 A398 Y399 Q405 A406S390-R402 WeakPolarHBondContact OG-CD 3.31Å; E394-R402 IonicContact OE1-CZ 3.81Å; E394-R402 IonicContact OE1-NE 3.69Å; E394-R402 IonicContact OE1-NH2 3.79Å; E394-R402 PolarHBondContact OE1-NH2 3.23Å; E394-R402 IonicContact OE2-CZ 2.94Å; E394-R402 IonicContact OE2-NE 3.53Å; E394-R402 PolarHBondContact OE2-NE 3.31Å; E394-R402 IonicContact OE2-NH2 2.75Å; A398-R402 WeakPolarHBondContact O-CG 3.49Å; A398-R402 PolarHBondContact O-N 2.61Å; Y399-R402 PolarHBondContact O-N 2.82Å; R402-Q405 PolarHBondContact O-N 2.91Å; R402-A406 WeakPolarHBondContact O-CB 3.23Å; R402-A406 PolarHBondContact O-N 3.05Å
403M96.9Very high96.5Very high30 Ų3050.2 Ų50.215%0.14827%0.265CS..Hα-helixtrans-65.3-45.7178.9-70.1-50.9108.100111.7Y399 M400 M401 Q405 A406 G407 K408 S409 T410Y399-M403 HydrophobicContact CD1-CG 4.21Å; Y399-M403 HydrophobicContact CD2-CE 4.14Å; Y399-M403 HydrophobicContact CD2-CG 4.16Å; Y399-M403 HydrophobicContact CE1-CG 3.71Å; Y399-M403 HydrophobicContact CE2-CE 3.78Å; Y399-M403 HydrophobicContact CE2-CG 3.63Å; Y399-M403 HydrophobicContact CE2-SD 3.91Å; Y399-M403 HydrophobicContact CG-CG 4.43Å; Y399-M403 WeakPolarHBondContact O-CG 3.4Å; Y399-M403 PolarHBondContact O-N 3.13Å; M400-M403 PolarHBondContact O-N 2.81Å; M401-M403 PolarHBondContact O-N 2.86Å; M403-Q405 PolarHBondContact O-N 3.43Å; M403-A406 CarbonylContact O-C 3.57Å; M403-A406 PolarHBondContact O-N 3.24Å; M403-A406 VanDerWaalsContact O-N 3.14Å; M403-G407 PolarHBondContact O-N 3.34Å; M403-G407 VanDerWaalsContact O-N 3.12Å; M403-K408 HydrophobicContact CB-CB 4.37Å; M403-K408 PolarHBondContact O-N 2.98Å; M403-K408 HydrophobicContact SD-CB 3.99Å; M403-K408 HydrophobicContact SD-CD 4.15Å; M403-S409 WeakPolarHBondContact CB-O 3.49Å; M403-S409 WeakPolarHBondContact CG-O 3.42Å; M403-T410 HydrophobicContact CB-CG2 4.14Å
404K96.5Very high96.4Very high95 Ų9548.4 Ų48.441%0.41326%0.256SS..Hα-helixtrans-59.2-46.4175.8-73.8172.8178.1-176.80111.7M400 M401 A406 G407 T410 D415M400-K404 WeakPolarHBondContact O-CB 3.37Å; M400-K404 VanDerWaalsContact O-CG 3.25Å; M400-K404 WeakPolarHBondContact O-CG 3.28Å; M400-K404 PolarHBondContact O-N 3.07Å; M401-K404 PolarHBondContact O-N 2.74Å; K404-A406 PolarHBondContact O-N 3.1Å; K404-G407 PolarHBondContact O-N 3.2Å; K404-T410 HydrophobicContact CD-CG2 4.5Å; K404-T410 HydrophobicContact CG-CG2 3.8Å; K404-D415 WeakPolarHBondContact CE-OD2 3.41Å; K404-D415 IonicContact NZ-OD2 2.64Å; K404-D415 PolarHBondContact NZ-OD2 3.36Å
405Q96.8Very high96.2Very high176 Ų17649.3 Ų49.382%0.82226%0.262SS*.Hα-helixtrans-60.5-34.8177.1-171.8-17910.100112.2M401 R402 M403 G407M401-Q405 WeakPolarHBondContact O-CB 3.32Å; M401-Q405 PolarHBondContact O-N 2.89Å; R402-Q405 PolarHBondContact O-N 2.91Å; M403-Q405 PolarHBondContact O-N 3.43Å; Q405-G407 VanDerWaalsContact C-N 3.29Å; Q405-G407 PolarHBondContact O-N 2.98Å
406A96.1Very high95.9Very high59 Ų5953.3 Ų53.349%0.48828%0.281SS..THydrogen-bonded Turntrans-831176.600000114.1R402 M403 K404 K408R402-A406 WeakPolarHBondContact O-CB 3.23Å; R402-A406 PolarHBondContact O-N 3.05Å; M403-A406 CarbonylContact O-C 3.57Å; M403-A406 PolarHBondContact O-N 3.24Å; M403-A406 VanDerWaalsContact O-N 3.14Å; K404-A406 PolarHBondContact O-N 3.1Å; A406-K408 HydrophobicContact CB-CD 4.08Å; A406-K408 HydrophobicContact CB-CG 4.07Å; A406-K408 PolarHBondContact O-N 3.49Å
407G93.2Very high95.7Very high73 Ų7355.7 Ų55.775%0.75330%0.296SS*.THydrogen-bonded Turntrans61.928.5-173.900000113.5M403 K404 Q405M403-G407 PolarHBondContact O-N 3.34Å; M403-G407 VanDerWaalsContact O-N 3.12Å; K404-G407 PolarHBondContact O-N 3.2Å; Q405-G407 VanDerWaalsContact C-N 3.29Å; Q405-G407 PolarHBondContact O-N 2.98Å
408K91.6Very high95.2Very high138 Ų13855.3 Ų55.360%0.630%0.297SS*.  trans-103.8161.6-179.1-69.9-179.5-178176.80111.4M403 A406M403-K408 HydrophobicContact CB-CB 4.37Å; M403-K408 PolarHBondContact O-N 2.98Å; M403-K408 HydrophobicContact SD-CB 3.99Å; M403-K408 HydrophobicContact SD-CD 4.15Å; A406-K408 HydrophobicContact CB-CD 4.08Å; A406-K408 HydrophobicContact CB-CG 4.07Å; A406-K408 PolarHBondContact O-N 3.49Å
409S91.5Very high95Very high55 Ų5555.1 Ų55.139%0.38530%0.295SS..  trans-58.1139.8172-176.30000111M403 E411M403-S409 WeakPolarHBondContact CB-O 3.49Å; M403-S409 WeakPolarHBondContact CG-O 3.42Å; S409-E411 VanDerWaalsContact C-N 3.34Å; S409-E411 WeakPolarHBondContact OG-CB 3.5Å; S409-E411 WeakPolarHBondContact OG-CG 3.43Å; S409-E411 PolarHBondContact OG-N 2.86Å; S409-E411 PolarHBondContact OG-OE2 2.84Å
410T95.5Very high94.7Very high19 Ų1955.1 Ų55.112%0.11730%0.295CS..  trans-90.70.6173.557.60000113M400 M403 K404 Y413M400-T410 HydrophobicContact CB-CG2 4.34Å; M400-T410 HydrophobicContact CG-CG2 4.29Å; M403-T410 HydrophobicContact CB-CG2 4.14Å; K404-T410 HydrophobicContact CD-CG2 4.5Å; K404-T410 HydrophobicContact CG-CG2 3.8Å; T410-Y413 CarbonylContact C-O 3.56Å; T410-Y413 VanDerWaalsContact C-O 3.29Å; T410-Y413 CarbonylContact O-C 3.53Å; T410-Y413 WeakPolarHBondContact O-CA 3.27Å; T410-Y413 WeakPolarHBondContact O-CB 3.34Å; T410-Y413 PolarHBondContact O-N 2.91Å; T410-Y413 PolarHBondContact OG1-O 2.93Å
411E94.6Very high94.6Very high42 Ų4256 Ų5620%0.19630%0.299CS..THydrogen-bonded Turntrans-54.9137.1-178.6-66.1161.7170.400110.9Y399 S409 C422 I465Y399-E411 PolarHBondContact OH-O 3Å; S409-E411 VanDerWaalsContact C-N 3.34Å; S409-E411 WeakPolarHBondContact OG-CB 3.5Å; S409-E411 WeakPolarHBondContact OG-CG 3.43Å; S409-E411 PolarHBondContact OG-N 2.86Å; S409-E411 PolarHBondContact OG-OE2 2.84Å; E411-C422 VanDerWaalsContact CD-O 3.31Å; E411-C422 WeakPolarHBondContact CG-O 3.37Å; E411-C422 VanDerWaalsContact OE1-CB 3.27Å; E411-C422 WeakPolarHBondContact OE1-CB 3.37Å; E411-I465 HydrophobicContact CG-CD1 3.99Å
412P96.5Very high94.5Very high2 Ų251.8 Ų51.81%0.01328%0.278CS..THydrogen-bonded Turncis-87.25.611.636.6-37.9000114.5Y383 F391 Y423 I465Y383-P412 HydrophobicContact CD2-CB 3.98Å; Y383-P412 HydrophobicContact CD2-CG 4.14Å; Y383-P412 HydrophobicContact CE1-CG 4.46Å; Y383-P412 HydrophobicContact CE2-CB 3.35Å; Y383-P412 HydrophobicContact CE2-CG 3.32Å; Y383-P412 WeakPolarHBondContact OH-CG 3.44Å; F391-P412 HydrophobicContact CE2-CG 3.83Å; F391-P412 HydrophobicContact CZ-CG 4.33Å; P412-Y423 HydrophobicContact CB-CD2 4.1Å; P412-Y423 HydrophobicContact CB-CE2 4.2Å; P412-I465 WeakPolarHBondContact O-CB 3.05Å; P412-I465 VanDerWaalsContact O-CG1 3.29Å; P412-I465 WeakPolarHBondContact O-CG1 3.39Å; P412-I465 PolarHBondContact O-N 2.96Å
413Y97.7Very high94.4Very high0 Ų045.7 Ų45.70%026%0.255CS..BIsolated β-bridgetrans-90.1158.3178.3-48.8-67.4000112.2R340 F391 C396 Y399 M400 T410 C462 P463 L464R340-Y413 HydrophobicContact CG-CE1 4.36Å; R340-Y413 WeakPolarHBondContact CG-OH 3.38Å; F391-Y413 AromaticContact CD2-CE2 3.76Å; F391-Y413 HydrophobicContact CD2-CE2 3.76Å; F391-Y413 AromaticContact CE2-CE2 3.69Å; F391-Y413 HydrophobicContact CE2-CE2 3.69Å; F391-Y413 AromaticContact CE2-CZ 3.82Å; C396-Y413 HydrophobicContact CB-CD1 3.72Å; C396-Y413 HydrophobicContact CB-CD2 3.92Å; C396-Y413 HydrophobicContact CB-CE1 3.45Å; C396-Y413 VanDerWaalsContact CB-CE1 3.45Å; C396-Y413 HydrophobicContact CB-CE2 3.64Å; C396-Y413 HydrophobicContact CB-CG 3.94Å; Y399-Y413 AromaticContact CD1-CD2 3.49Å; Y399-Y413 HydrophobicContact CD1-CD2 3.49Å; Y399-Y413 VanDerWaalsContact CD1-CD2 3.49Å; Y399-Y413 AromaticContact CD1-CE2 3.69Å; Y399-Y413 HydrophobicContact CD1-CE2 3.69Å; Y399-Y413 AromaticContact CE1-CD2 3.82Å; Y399-Y413 HydrophobicContact CE1-CD2 3.82Å; Y399-Y413 HydrophobicContact CE1-CE2 4.18Å; Y399-Y413 HydrophobicContact CG-CE2 4.36Å; M400-Y413 HydrophobicContact CG-CD2 4.27Å; M400-Y413 HydrophobicContact CG-CG 4.36Å; M400-Y413 VanDerWaalsContact SD-CB 3.54Å; M400-Y413 HydrophobicContact SD-CG 4.33Å; T410-Y413 CarbonylContact C-O 3.56Å; T410-Y413 VanDerWaalsContact C-O 3.29Å; T410-Y413 CarbonylContact O-C 3.53Å; T410-Y413 WeakPolarHBondContact O-CA 3.27Å; T410-Y413 WeakPolarHBondContact O-CB 3.34Å; T410-Y413 PolarHBondContact O-N 2.91Å; T410-Y413 PolarHBondContact OG1-O 2.93Å; Y413-C462 HydrophobicContact CD1-CB 3.94Å; Y413-C462 HydrophobicContact CE1-CB 3.69Å; Y413-P463 CarbonylContact C-O 3.51Å; Y413-P463 WeakPolarHBondContact CA-O 3.47Å; Y413-P463 WeakPolarHBondContact CB-O 3.37Å; Y413-L464 HydrophobicContact CD1-CB 4.48Å; Y413-L464 HydrophobicContact CD1-CD1 4.44Å; Y413-L464 HydrophobicContact CE1-CD1 4.21Å
414C96.2Very high94.3Very high0 Ų045 Ų450%025%0.252CS..  trans-150.6165.2-174.664.40000111.4K421 C431 P463 I465C414-K421 HydrophobicContact CB-CD 4.07Å; C414-C431 HydrophobicContact CB-CB 3.79Å; C414-C431 WeakPolarHBondContact CB-SG 3.28Å; C414-C431 WeakPolarHBondContact SG-CA 3.32Å; C414-C431 WeakPolarHBondContact SG-CB 3.41Å; C414-C431 CovalentContact SG-SG 2.02Å; C414-C431 PolarHBondContact SG-SG 2.9Å; C414-P463 PolarHBondContact N-O 2.86Å; C414-P463 WeakPolarHBondContact O-CB 3.44Å; C414-P463 WeakPolarHBondContact O-CG 3.29Å; C414-I465 HydrophobicContact CB-CD1 4.25Å; C414-I465 HydrophobicContact CB-CG1 3.75Å
415D93.2Very high94.1Very high53 Ų5342.8 Ų42.828%0.28324%0.243SC..SBendtrans-140.24.4-176.957.4-12.8000113.2M400 K404 P417 K421 F447M400-D415 HydrophobicContact CE-CB 4.07Å; K404-D415 WeakPolarHBondContact CE-OD2 3.41Å; K404-D415 IonicContact NZ-OD2 2.64Å; K404-D415 PolarHBondContact NZ-OD2 3.36Å; D415-P417 WeakPolarHBondContact O-CD 3.19Å; D415-K421 IonicContact OD1-NZ 2.72Å; D415-F447 HydrophobicContact CB-CE1 4.2Å
416E92.7Very high94Very high83 Ų8334.9 Ų34.939%0.38821%0.206SC..SBendtrans-110.295.9175.8-71.4171.8-108.600108.3T419 K421 C431E416-T419 HydrophobicContact CB-CG2 3.69Å; E416-T419 PolarHBondContact O-N 3.14Å; E416-T419 PolarHBondContact O-OG1 2.85Å; E416-K421 IonicContact OE1-NZ 2.85Å; E416-K421 PolarHBondContact OE1-NZ 3.07Å; E416-C431 WeakPolarHBondContact O-CB 3.42Å; E416-C431 PolarHBondContact O-SG 3.43Å
417P92.5Very high94Very high51 Ų5132 Ų3233%0.33118%0.182SC..THydrogen-bonded Turntrans-53.3147.6-177-22.831.1000112.6D415 T419 V433D415-P417 WeakPolarHBondContact O-CD 3.19Å; P417-T419 PolarHBondContact O-N 2.89Å; P417-V433 HydrophobicContact CB-CB 4.11Å; P417-V433 HydrophobicContact CG-CB 3.94Å; P417-V433 HydrophobicContact CG-CG1 4.03Å
418D89.4Confident94Very high38 Ų3828.6 Ų28.620%0.20315%0.147CC..THydrogen-bonded Turntrans59.314.9174.5-53.8-49.2000115.6I17 I430 C431I17-D418 VanDerWaalsContact CD1-OD2 3.24Å; I17-D418 WeakPolarHBondContact CD1-OD2 3.25Å; D418-I430 HydrophobicContact CB-CD1 4.45Å; D418-C431 PolarHBondContact N-O 3.26Å; D418-C431 VanDerWaalsContact N-O 3.11Å
419T92.8Very high94.1Very high8 Ų822 Ų225%0.04912%0.118CC..  trans-88.6140.6173.860.60000111.9E416 P417 K421 I430 C431 R525 K527E416-T419 HydrophobicContact CB-CG2 3.69Å; E416-T419 PolarHBondContact O-N 3.14Å; E416-T419 PolarHBondContact O-OG1 2.85Å; P417-T419 PolarHBondContact O-N 2.89Å; T419-K421 PolarHBondContact O-N 2.92Å; T419-K421 VanDerWaalsContact OG1-CE 3.28Å; T419-K421 WeakPolarHBondContact OG1-CE 3.16Å; T419-I430 CarbonylContact O-C 3.55Å; T419-I430 WeakPolarHBondContact O-CA 3.43Å; T419-C431 PolarHBondContact O-N 2.83Å; T419-R525 CarbonylContact C-O 3.58Å; T419-R525 WeakPolarHBondContact CA-O 3.38Å; T419-R525 HydrophobicContact CG2-CB 4.44Å; T419-K527 HydrophobicContact CG2-CG 4.46Å
420L92.8Very high94.1Very high4 Ų419.4 Ų19.42%0.02110%0.1CC..EExtended strand (participates in β ladder)trans-82.3110.9172.9-156.171000109.3F428 G429 F471 R525 V526 K527 A528L420-F428 HydrophobicContact CD1-CD2 3.44Å; L420-F428 VanDerWaalsContact CD1-CD2 3.44Å; L420-F428 HydrophobicContact CD1-CE2 3.85Å; L420-F428 HydrophobicContact CD2-CD2 3.56Å; L420-F428 HydrophobicContact CD2-CE2 3.85Å; L420-F428 HydrophobicContact CD2-CG 4.34Å; L420-F428 HydrophobicContact CG-CD2 3.59Å; L420-F428 HydrophobicContact CG-CE2 4.22Å; L420-F428 HydrophobicContact CG-CG 4.43Å; L420-G429 CarbonylContact C-O 3.57Å; L420-G429 WeakPolarHBondContact CA-O 3.48Å; L420-G429 WeakPolarHBondContact CD1-O 3.18Å; L420-F471 HydrophobicContact CB-CE2 4.43Å; L420-F471 HydrophobicContact CB-CZ 4.36Å; L420-F471 HydrophobicContact CD1-CD2 3.84Å; L420-F471 HydrophobicContact CD1-CE2 3.23Å; L420-F471 HydrophobicContact CD1-CZ 3.71Å; L420-F471 HydrophobicContact CD2-CE1 3.76Å; L420-F471 HydrophobicContact CD2-CE2 3.72Å; L420-F471 HydrophobicContact CD2-CZ 3.17Å; L420-F471 HydrophobicContact CG-CE2 3.95Å; L420-F471 HydrophobicContact CG-CZ 3.9Å; L420-R525 PolarHBondContact N-O 3.02Å; L420-V526 HydrophobicContact CD2-CG1 4.45Å; L420-K527 CarbonylContact O-C 3.59Å; L420-K527 VanDerWaalsContact O-C 3.3Å; L420-K527 VanDerWaalsContact O-CA 3.24Å; L420-K527 WeakPolarHBondContact O-CA 3.47Å; L420-K527 WeakPolarHBondContact O-CB 3.22Å; L420-K527 PolarHBondContact O-N 2.8Å; L420-A528 VanDerWaalsContact CD2-O 3.28Å; L420-A528 WeakPolarHBondContact CD2-O 3.34Å; L420-A528 PolarHBondContact O-N 3.46Å
421K95Very high94.1Very high26 Ų2618.5 Ų18.511%0.1139%0.094CC..EExtended strand (participates in β ladder)trans-126.2166.4-177.3-70.6-175.2170.8-173.30110.5C414 D415 E416 T419 Y423 F428 G429 I465 K527C414-K421 HydrophobicContact CB-CD 4.07Å; D415-K421 IonicContact OD1-NZ 2.72Å; E416-K421 IonicContact OE1-NZ 2.85Å; E416-K421 PolarHBondContact OE1-NZ 3.07Å; T419-K421 PolarHBondContact O-N 2.92Å; T419-K421 VanDerWaalsContact OG1-CE 3.28Å; T419-K421 WeakPolarHBondContact OG1-CE 3.16Å; K421-Y423 PolarHBondContact O-N 3.07Å; K421-F428 CarbonylContact O-C 3.53Å; K421-F428 WeakPolarHBondContact O-CA 3.42Å; K421-F428 WeakPolarHBondContact O-CB 3.33Å; K421-G429 PolarHBondContact N-O 2.88Å; K421-G429 PolarHBondContact O-N 3.44Å; K421-I465 HydrophobicContact CB-CD1 3.61Å; K421-I465 HydrophobicContact CB-CG1 4.15Å; K421-K527 HydrophobicContact CG-CB 4.12Å; K421-K527 HydrophobicContact CG-CG 4.46Å
422C96Very high94Very high4 Ų416.7 Ų16.73%0.0279%0.087CC..EExtended strand (participates in β ladder)trans-73.2123.9174.3-63.10000110.4E411 I465 C505 A528E411-C422 VanDerWaalsContact CD-O 3.31Å; E411-C422 WeakPolarHBondContact CG-O 3.37Å; E411-C422 VanDerWaalsContact OE1-CB 3.27Å; E411-C422 WeakPolarHBondContact OE1-CB 3.37Å; C422-I465 WeakPolarHBondContact O-CD1 3.42Å; C422-C505 WeakPolarHBondContact CA-SG 3.1Å; C422-C505 HydrophobicContact CB-CB 3.79Å; C422-C505 WeakPolarHBondContact CB-SG 3.23Å; C422-C505 VanDerWaalsContact SG-C 3.53Å; C422-C505 WeakPolarHBondContact SG-CB 3.4Å; C422-C505 CovalentContact SG-SG 2.03Å; C422-C505 PolarHBondContact SG-SG 2.92Å; C422-A528 VanDerWaalsContact SG-CB 3.51Å
423Y95.3Very high93.9Very high4 Ų417.3 Ų17.32%0.0169%0.09CC..EExtended strand (participates in β ladder)trans-72.2-41171.4175.9-125.3000110.7G343 D344 Y383 P412 K421 A427 F428 L464 I465 P467G343-Y423 VanDerWaalsContact CA-OH 3.23Å; G343-Y423 WeakPolarHBondContact CA-OH 3.26Å; D344-Y423 HydrophobicContact CB-CE1 4.26Å; D344-Y423 PolarHBondContact N-OH 2.72Å; Y383-Y423 HydrophobicContact CD2-CD2 4.21Å; Y383-Y423 AromaticContact CD2-CE1 3.8Å; Y383-Y423 HydrophobicContact CD2-CE1 3.8Å; Y383-Y423 AromaticContact CD2-CE2 3.44Å; Y383-Y423 HydrophobicContact CD2-CE2 3.44Å; Y383-Y423 VanDerWaalsContact CD2-CE2 3.44Å; Y383-Y423 AromaticContact CD2-CZ 3.18Å; Y383-Y423 WeakPolarHBondContact CD2-OH 3.49Å; Y383-Y423 HydrophobicContact CE2-CD2 4.21Å; Y383-Y423 HydrophobicContact CE2-CE1 4.46Å; Y383-Y423 AromaticContact CE2-CE2 3.3Å; Y383-Y423 HydrophobicContact CE2-CE2 3.3Å; Y383-Y423 AromaticContact CE2-CZ 3.45Å; Y383-Y423 VanDerWaalsContact CE2-CZ 3.45Å; Y383-Y423 VanDerWaalsContact CE2-OH 3.27Å; Y383-Y423 WeakPolarHBondContact CE2-OH 3.5Å; P412-Y423 HydrophobicContact CB-CD2 4.1Å; P412-Y423 HydrophobicContact CB-CE2 4.2Å; K421-Y423 PolarHBondContact O-N 3.07Å; Y423-A427 HydrophobicContact CD1-CB 4.07Å; Y423-A427 PolarHBondContact N-O 3.01Å; Y423-F428 WeakPolarHBondContact CB-O 3.14Å; Y423-L464 HydrophobicContact CE2-CD2 4.08Å; Y423-I465 HydrophobicContact CD2-CB 4.21Å; Y423-I465 HydrophobicContact CD2-CG2 4.41Å; Y423-I465 WeakPolarHBondContact CD2-O 3.39Å; Y423-I465 VanDerWaalsContact CE2-O 3.23Å; Y423-I465 WeakPolarHBondContact CE2-O 3.17Å; Y423-P467 HydrophobicContact CD1-CG 3.79Å; Y423-P467 HydrophobicContact CE1-CG 3.8Å; Y423-P467 HydrophobicContact CG-CG 4.2Å
424H94.6Very high93.7Very high15 Ų1518.4 Ų18.47%0.06910%0.102CC..EExtended strand (participates in β ladder)trans-159.9-175.7165.954.974.6000108.3D344 Y382 K426 A427 Y479D344-H424 IonicContact OD2-NE2 3.95Å; Y382-H424 WeakPolarHBondContact CB-ND1 3.47Å; H424-K426 PolarHBondContact ND1-N 3.11Å; H424-K426 PolarHBondContact O-N 3.02Å; H424-A427 WeakPolarHBondContact CE1-CB 3.31Å; H424-A427 PolarHBondContact N-O 2.9Å; H424-A427 WeakPolarHBondContact NE2-CB 3.04Å; H424-A427 PolarHBondContact O-N 3.06Å; H424-A427 VanDerWaalsContact O-N 3.13Å; H424-Y479 AromaticContact NE2-CE1 3.82Å
425Q93.1Very high93.6Very high49 Ų4927.4 Ų27.423%0.22914%0.135CC..THydrogen-bonded Turntrans-55.4-18.5-176.5-172.3174.740.700115.6M504 C505Q425-M504 HydrophobicContact CG-CB 4.33Å; Q425-M504 HydrophobicContact CG-CE 4.05Å; Q425-M504 CarbonylContact O-C 3.5Å; Q425-M504 WeakPolarHBondContact O-CA 3.23Å; Q425-M504 WeakPolarHBondContact O-CB 3.38Å; Q425-C505 PolarHBondContact O-N 3.27Å
426K94.3Very high93.7Very high9 Ų927.5 Ų27.54%0.03913%0.134CC..THydrogen-bonded Turntrans-119.97.8-174.1-72.2-70.2-172.3172.90113.3Y382 H424 C480 N501 S503Y382-K426 HydrophobicContact CD1-CG 4.22Å; Y382-K426 HydrophobicContact CD2-CB 4.06Å; Y382-K426 HydrophobicContact CD2-CG 3.94Å; Y382-K426 HydrophobicContact CE1-CG 3.94Å; Y382-K426 HydrophobicContact CE2-CB 4.16Å; Y382-K426 HydrophobicContact CE2-CG 3.65Å; Y382-K426 HydrophobicContact CG-CB 4.42Å; Y382-K426 HydrophobicContact CG-CG 4.22Å; H424-K426 PolarHBondContact ND1-N 3.11Å; H424-K426 PolarHBondContact O-N 3.02Å; K426-C480 WeakPolarHBondContact O-CB 3.29Å; K426-C480 PolarHBondContact O-N 3.11Å; K426-N501 PolarHBondContact NZ-O 3.34Å; K426-S503 VanDerWaalsContact CD-O 3.28Å; K426-S503 WeakPolarHBondContact CD-O 3.32Å; K426-S503 PolarHBondContact NZ-O 3.28Å
427A95.1Very high93.8Very high0 Ų030.6 Ų30.60%016%0.158CC..EExtended strand (participates in β ladder)trans-152.5143.7179.800000110.2Y423 H424 T478 Y479Y423-A427 HydrophobicContact CD1-CB 4.07Å; Y423-A427 PolarHBondContact N-O 3.01Å; H424-A427 WeakPolarHBondContact CE1-CB 3.31Å; H424-A427 PolarHBondContact N-O 2.9Å; H424-A427 WeakPolarHBondContact NE2-CB 3.04Å; H424-A427 PolarHBondContact O-N 3.06Å; H424-A427 VanDerWaalsContact O-N 3.13Å; A427-T478 WeakPolarHBondContact CA-O 3.39Å; A427-T478 HydrophobicContact CB-CG2 4.41Å; A427-Y479 HydrophobicContact CB-CD1 3.77Å; A427-Y479 HydrophobicContact CB-CE1 3.96Å; A427-Y479 HydrophobicContact CB-CG 4.38Å
428F94.4Very high94Very high0 Ų035.5 Ų35.50%018%0.177CC..EExtended strand (participates in β ladder)trans-93.9-157.8166.560.5-83.8000110.3L420 K421 Y423 F471 T478 F499 C530L420-F428 HydrophobicContact CD1-CD2 3.44Å; L420-F428 VanDerWaalsContact CD1-CD2 3.44Å; L420-F428 HydrophobicContact CD1-CE2 3.85Å; L420-F428 HydrophobicContact CD2-CD2 3.56Å; L420-F428 HydrophobicContact CD2-CE2 3.85Å; L420-F428 HydrophobicContact CD2-CG 4.34Å; L420-F428 HydrophobicContact CG-CD2 3.59Å; L420-F428 HydrophobicContact CG-CE2 4.22Å; L420-F428 HydrophobicContact CG-CG 4.43Å; K421-F428 CarbonylContact O-C 3.53Å; K421-F428 WeakPolarHBondContact O-CA 3.42Å; K421-F428 WeakPolarHBondContact O-CB 3.33Å; Y423-F428 WeakPolarHBondContact CB-O 3.14Å; F428-F471 HydrophobicContact CE2-CG 4.42Å; F428-T478 HydrophobicContact CB-CG2 4.39Å; F428-T478 HydrophobicContact CD1-CG2 4.12Å; F428-T478 WeakPolarHBondContact CD1-O 3.45Å; F428-T478 HydrophobicContact CD2-CG2 3.91Å; F428-T478 HydrophobicContact CE1-CG2 4.42Å; F428-T478 WeakPolarHBondContact CE1-O 3.35Å; F428-T478 HydrophobicContact CE2-CG2 4.24Å; F428-T478 HydrophobicContact CG-CG2 3.87Å; F428-T478 HydrophobicContact CZ-CG2 4.48Å; F428-T478 PolarHBondContact N-O 2.04Å; F428-T478 WeakPolarHBondContact O-CG2 3.47Å; F428-F499 HydrophobicContact CE1-CE1 4.17Å; F428-F499 HydrophobicContact CE1-CZ 4.33Å; F428-C530 WeakPolarHBondContact CD1-SG 3.45Å
429G93.5Very high94.4Very high0 Ų043 Ų430%020%0.202CC..EExtended strand (participates in β ladder)trans160.9172.2172.900000110.3L420 K421 I465 Q466L420-G429 CarbonylContact C-O 3.57Å; L420-G429 WeakPolarHBondContact CA-O 3.48Å; L420-G429 WeakPolarHBondContact CD1-O 3.18Å; K421-G429 PolarHBondContact N-O 2.88Å; K421-G429 PolarHBondContact O-N 3.44Å; G429-I465 VanDerWaalsContact C-CG2 3.46Å; G429-Q466 CarbonylContact C-O 3.47Å; G429-Q466 WeakPolarHBondContact CA-O 3.41Å
430I92Very high94.6Very high1 Ų143.2 Ų43.21%0.00520%0.203CC..EExtended strand (participates in β ladder)trans-99140.1-179.3-168.7160000110.4F22 Y24 D418 T419 A432 I465 Q466 M468F22-I430 HydrophobicContact CD1-CD1 4.3Å; F22-I430 HydrophobicContact CD2-CD1 3.96Å; F22-I430 HydrophobicContact CE1-CD1 4.26Å; F22-I430 HydrophobicContact CE2-CD1 3.87Å; F22-I430 HydrophobicContact CG-CD1 4.16Å; F22-I430 HydrophobicContact CZ-CD1 4.01Å; Y24-I430 HydrophobicContact CD1-CG2 4.42Å; Y24-I430 HydrophobicContact CE1-CG2 3.4Å; D418-I430 HydrophobicContact CB-CD1 4.45Å; T419-I430 CarbonylContact O-C 3.55Å; T419-I430 WeakPolarHBondContact O-CA 3.43Å; I430-A432 PolarHBondContact O-N 3.38Å; I430-I465 CarbonylContact O-C 3.53Å; I430-I465 WeakPolarHBondContact O-CA 3.31Å; I430-Q466 PolarHBondContact N-O 2.96Å; I430-Q466 PolarHBondContact O-N 3.11Å; I430-M468 HydrophobicContact CB-SD 3.8Å; I430-M468 HydrophobicContact CD1-SD 4.49Å; I430-M468 HydrophobicContact CG2-CE 4.06Å; I430-M468 HydrophobicContact CG2-CG 4.03Å; I430-M468 HydrophobicContact CG2-SD 3.62Å
431C94.5Very high94.7Very high0 Ų046 Ų460%022%0.221CC..EExtended strand (participates in β ladder)trans-69.9102.1175.2-173.60000110.9C414 E416 D418 T419 V433C414-C431 HydrophobicContact CB-CB 3.79Å; C414-C431 WeakPolarHBondContact CB-SG 3.28Å; C414-C431 WeakPolarHBondContact SG-CA 3.32Å; C414-C431 WeakPolarHBondContact SG-CB 3.41Å; C414-C431 CovalentContact SG-SG 2.02Å; C414-C431 PolarHBondContact SG-SG 2.9Å; E416-C431 WeakPolarHBondContact O-CB 3.42Å; E416-C431 PolarHBondContact O-SG 3.43Å; D418-C431 PolarHBondContact N-O 3.26Å; D418-C431 VanDerWaalsContact N-O 3.11Å; T419-C431 PolarHBondContact O-N 2.83Å; C431-V433 PolarHBondContact O-N 3.4Å; C431-V433 VanDerWaalsContact O-N 3.1Å
432A93.2Very high94.9Very high4 Ų447.9 Ų47.93%0.03324%0.236CC..EExtended strand (participates in β ladder)trans-88.580.4-172.200000111.5I430 G454 T455 L464 Q466I430-A432 PolarHBondContact O-N 3.38Å; A432-G454 WeakPolarHBondContact O-CA 3.41Å; A432-T455 HydrophobicContact CB-CG2 4.36Å; A432-T455 PolarHBondContact O-N 3.02Å; A432-L464 PolarHBondContact N-O 2.88Å; A432-L464 VanDerWaalsContact N-O 3.13Å; A432-Q466 HydrophobicContact CB-CB 4.05Å; A432-Q466 HydrophobicContact CB-CG 3.55Å
433V94.4Very high94.9Very high15 Ų1549.7 Ų49.79%0.09125%0.247CC..EExtended strand (participates in β ladder)trans-115.5127.8176.6178.20000108.9P417 C431 F447 Q452 G453 P463P417-V433 HydrophobicContact CB-CB 4.11Å; P417-V433 HydrophobicContact CG-CB 3.94Å; P417-V433 HydrophobicContact CG-CG1 4.03Å; C431-V433 PolarHBondContact O-N 3.4Å; C431-V433 VanDerWaalsContact O-N 3.1Å; V433-F447 HydrophobicContact CG1-CE1 4.38Å; V433-F447 HydrophobicContact CG1-CE2 4.06Å; V433-F447 HydrophobicContact CG1-CZ 3.78Å; V433-F447 HydrophobicContact CG2-CZ 3.88Å; V433-Q452 HydrophobicContact CG1-CG 3.58Å; V433-G453 WeakPolarHBondContact CA-O 3.36Å; V433-P463 HydrophobicContact CG2-CB 3.53Å
434G92.5Very high95Very high23 Ų2350.3 Ų50.324%0.23725%0.25CS..EExtended strand (participates in β ladder)trans-118.5167.2177.900000112.1Q452 G453G434-Q452 WeakPolarHBondContact O-CA 3.02Å; G434-G453 PolarHBondContact N-O 3.43Å; G434-G453 PolarHBondContact O-N 2.73Å; G434-G453 VanDerWaalsContact O-N 3.13Å
435R95.2Very high95.1Very high188 Ų18851 Ų5171%0.70925%0.254SS*.EExtended strand (participates in β ladder)trans-111.4127.7167-174.9176.7-93.6162.6-3.4109.2D449 T451R435-D449 IonicContact CZ-OD2 3.43Å; R435-D449 VanDerWaalsContact CZ-OD2 3.31Å; R435-D449 IonicContact NE-OD2 3.54Å; R435-D449 PolarHBondContact NE-OD2 2.63Å; R435-D449 VanDerWaalsContact NE-OD2 3.09Å; R435-D449 IonicContact NH2-OD2 3.37Å; R435-D449 PolarHBondContact NH2-OD2 3.46Å; R435-T451 CarbonylContact C-O 3.54Å; R435-T451 WeakPolarHBondContact CA-O 3.1Å
436F94.6Very high95.3Very high56 Ų5649 Ų4925%0.24624%0.244CC..  trans-93.7154.5-180-61.3-87.4000110.6Q438 L440 T451 G454F436-Q438 VanDerWaalsContact C-N 3.28Å; F436-Q438 WeakPolarHBondContact CB-O 3.23Å; F436-L440 HydrophobicContact CD1-CD2 4.47Å; F436-L440 HydrophobicContact CD2-CD1 3.91Å; F436-L440 HydrophobicContact CD2-CD2 3.66Å; F436-L440 HydrophobicContact CD2-CG 3.93Å; F436-L440 HydrophobicContact CE2-CD1 3.98Å; F436-L440 HydrophobicContact CE2-CD2 3.88Å; F436-L440 HydrophobicContact CE2-CG 4.34Å; F436-L440 HydrophobicContact CG-CD2 4Å; F436-L440 HydrophobicContact CZ-CD2 4.38Å; F436-T451 WeakPolarHBondContact CD2-O 3.23Å; F436-T451 PolarHBondContact N-O 3.41Å; F436-T451 WeakPolarHBondContact O-CB 3.37Å; F436-G454 WeakPolarHBondContact CZ-O 2.98Å
437T95.5Very high95.5Very high148 Ų14849.8 Ų49.891%0.90825%0.248SC*.SBendtrans-72.9-25176.351.10000112.5
438Q95.4Very high95.5Very high153 Ų15357.3 Ų57.372%0.71529%0.288SS*.SBendtrans-114.5157.2177.5-61.3-176.710.100110.2F436F436-Q438 VanDerWaalsContact C-N 3.28Å; F436-Q438 WeakPolarHBondContact CB-O 3.23Å
439R97.5Very high95.6Very high195 Ų19559.3 Ų59.374%0.73630%0.298SS*.PPolyproline II helixtrans-63.6137171.6-66.2-177.3176.3-179-1.9109.4P450 T451R439-P450 HydrophobicContact CB-CB 4.46Å; R439-P450 HydrophobicContact CG-CB 4.23Å; R439-P450 HydrophobicContact CG-CG 4.11Å; R439-T451 HydrophobicContact CG-CG2 4.25Å
440L97.2Very high95.8Very high13 Ų1360.8 Ų60.87%0.06831%0.308CS..PPolyproline II helixtrans-68.5155.5172.3-67.2172.4000110.4F436 E444 Q445 P450 Q452 R461F436-L440 HydrophobicContact CD1-CD2 4.47Å; F436-L440 HydrophobicContact CD2-CD1 3.91Å; F436-L440 HydrophobicContact CD2-CD2 3.66Å; F436-L440 HydrophobicContact CD2-CG 3.93Å; F436-L440 HydrophobicContact CE2-CD1 3.98Å; F436-L440 HydrophobicContact CE2-CD2 3.88Å; F436-L440 HydrophobicContact CE2-CG 4.34Å; F436-L440 HydrophobicContact CG-CD2 4Å; F436-L440 HydrophobicContact CZ-CD2 4.38Å; L440-E444 HydrophobicContact CB-CB 4.33Å; L440-Q445 HydrophobicContact CB-CG 4.07Å; L440-Q445 PolarHBondContact O-NE2 2.96Å; L440-P450 PolarHBondContact N-O 3.44Å; L440-Q452 WeakPolarHBondContact CD1-O 2.86Å; L440-R461 HydrophobicContact CD2-CG 4.45Å
441P96.6Very high96Very high63 Ų6362 Ų6241%0.40932%0.315SS..PPolyproline II helixtrans-52.7146.1168.5-24.933.9000111.8T443 E444 Q445P441-T443 PolarHBondContact O-N 2.86Å; P441-T443 VanDerWaalsContact O-N 3.07Å; P441-E444 WeakPolarHBondContact CD-OE2 3.3Å; P441-E444 WeakPolarHBondContact O-CA 3.37Å; P441-E444 PolarHBondContact O-N 2.79Å; P441-Q445 PolarHBondContact O-N 3.09Å
442P97.6Very high96.1Very high65 Ų6564.1 Ų64.142%0.42233%0.325SS..G310 helixtrans-54.7-31.5-178.5-27.935.3000114.7T289 A291 F294 E444T289-P442 PolarHBondContact OG1-O 3.46Å; A291-P442 HydrophobicContact CB-CB 4.07Å; F294-P442 HydrophobicContact CE1-CB 3.94Å; F294-P442 HydrophobicContact CE2-CB 4.3Å; F294-P442 HydrophobicContact CZ-CB 3.49Å; F294-P442 VanDerWaalsContact CZ-CB 3.49Å; P442-E444 PolarHBondContact O-N 3.19Å
443T96.9Very high96.2Very high42 Ų4264 Ų6426%0.25832%0.324SS..G310 helixtrans-72.4-6.4176.549.60000114.3W287 T289 F294 P441 Y446W287-T443 PolarHBondContact NE1-O 2.84Å; T289-T443 WeakPolarHBondContact CG2-O 3.43Å; F294-T443 HydrophobicContact CB-CG2 4.15Å; F294-T443 HydrophobicContact CD1-CG2 4.07Å; F294-T443 HydrophobicContact CD2-CG2 4.18Å; F294-T443 HydrophobicContact CG-CG2 3.87Å; P441-T443 PolarHBondContact O-N 2.86Å; P441-T443 VanDerWaalsContact O-N 3.07Å; T443-Y446 PolarHBondContact O-OH 2.81Å
444E97Very high96.3Very high17 Ų1763.2 Ų63.28%0.07932%0.32CS..G310 helixtrans-122.72-177.6-66.1179.2179.900113L440 P441 P442 Y446 R461L440-E444 HydrophobicContact CB-CB 4.33Å; P441-E444 WeakPolarHBondContact CD-OE2 3.3Å; P441-E444 WeakPolarHBondContact O-CA 3.37Å; P441-E444 PolarHBondContact O-N 2.79Å; P442-E444 PolarHBondContact O-N 3.19Å; E444-Y446 VanDerWaalsContact O-CD2 3.32Å; E444-Y446 WeakPolarHBondContact O-CD2 3.32Å; E444-Y446 WeakPolarHBondContact O-CE2 3.22Å; E444-Y446 PolarHBondContact O-N 3.16Å; E444-R461 HydrophobicContact CB-CB 4.01Å; E444-R461 HydrophobicContact CB-CG 4.06Å; E444-R461 HydrophobicContact CG-CB 4.26Å; E444-R461 HydrophobicContact CG-CG 4.07Å; E444-R461 WeakPolarHBondContact OE2-CG 3.24Å
445Q97.6Very high96.2Very high31 Ų3165.2 Ų65.215%0.14533%0.327CS..  trans-84.789.4179.9-71.9176.82400111.2T289 A290 A291 L440 P441 P450T289-Q445 VanDerWaalsContact CB-O 3.27Å; T289-Q445 WeakPolarHBondContact CB-O 3.47Å; A290-Q445 VanDerWaalsContact CB-O 3.31Å; A290-Q445 WeakPolarHBondContact CB-O 3.39Å; A290-Q445 PolarHBondContact N-O 3.12Å; A291-Q445 HydrophobicContact CB-CB 4.06Å; L440-Q445 HydrophobicContact CB-CG 4.07Å; L440-Q445 PolarHBondContact O-NE2 2.96Å; P441-Q445 PolarHBondContact O-N 3.09Å; Q445-P450 HydrophobicContact CG-CB 4.15Å
446Y97.4Very high96Very high7 Ų757.3 Ų57.33%0.02730%0.301CS..  trans-95.4-3.1-178.4-49.2-57.4000114.7T289 Y397 T443 E444 D460 R461 C462T289-Y446 HydrophobicContact CG2-CD1 4.21Å; T289-Y446 HydrophobicContact CG2-CE1 3.91Å; Y397-Y446 WeakPolarHBondContact CD2-O 3.49Å; Y397-Y446 WeakPolarHBondContact CE2-O 3.46Å; T443-Y446 PolarHBondContact O-OH 2.81Å; E444-Y446 VanDerWaalsContact O-CD2 3.32Å; E444-Y446 WeakPolarHBondContact O-CD2 3.32Å; E444-Y446 WeakPolarHBondContact O-CE2 3.22Å; E444-Y446 PolarHBondContact O-N 3.16Å; Y446-D460 WeakPolarHBondContact CE2-O 3.47Å; Y446-D460 VanDerWaalsContact CZ-O 3.28Å; Y446-D460 PolarHBondContact OH-O 2.79Å; Y446-R461 WeakPolarHBondContact CD2-O 3.19Å; Y446-R461 HydrophobicContact CE2-CB 4.11Å; Y446-R461 VanDerWaalsContact CE2-O 3.29Å; Y446-R461 WeakPolarHBondContact CE2-O 3.02Å; Y446-C462 HydrophobicContact CE2-CB 4.47Å
447F97Very high95.8Very high25 Ų2556.8 Ų56.811%0.1130%0.302CS..SBendtrans-119.2159.1178.1-63.9-93000109.7A290 D415 V433 D449 Q452 P463A290-F447 WeakPolarHBondContact CB-O 3.34Å; D415-F447 HydrophobicContact CB-CE1 4.2Å; V433-F447 HydrophobicContact CG1-CE1 4.38Å; V433-F447 HydrophobicContact CG1-CE2 4.06Å; V433-F447 HydrophobicContact CG1-CZ 3.78Å; V433-F447 HydrophobicContact CG2-CZ 3.88Å; F447-D449 PolarHBondContact O-N 2.82Å; F447-Q452 HydrophobicContact CB-CB 3.98Å; F447-Q452 HydrophobicContact CB-CG 4.29Å; F447-Q452 HydrophobicContact CD1-CG 4.22Å; F447-Q452 HydrophobicContact CD2-CB 4.17Å; F447-Q452 HydrophobicContact CD2-CG 3.9Å; F447-Q452 WeakPolarHBondContact CD2-O 3.2Å; F447-Q452 HydrophobicContact CE2-CG 4.26Å; F447-Q452 HydrophobicContact CG-CB 4.08Å; F447-Q452 HydrophobicContact CG-CG 3.87Å; F447-P463 HydrophobicContact CE2-CB 3.72Å; F447-P463 HydrophobicContact CE2-CG 3.88Å; F447-P463 HydrophobicContact CZ-CB 3.54Å; F447-P463 HydrophobicContact CZ-CG 3.78Å
448N95.2Very high95.7Very high157 Ų15750.1 Ų50.184%0.8426%0.261SS*.SBendtrans-61.3-31.8174.3-69.3-14.5000111.9P450N448-P450 WeakPolarHBondContact O-CD 3.33Å
449D96.5Very high95.6Very high42 Ų4242.9 Ų42.923%0.22523%0.227CC..SBendtrans-79.9113.8169.4-178.8-9.8000109.2R435 F447 T451 Q452R435-D449 IonicContact CZ-OD2 3.43Å; R435-D449 VanDerWaalsContact CZ-OD2 3.31Å; R435-D449 IonicContact NE-OD2 3.54Å; R435-D449 PolarHBondContact NE-OD2 2.63Å; R435-D449 VanDerWaalsContact NE-OD2 3.09Å; R435-D449 IonicContact NH2-OD2 3.37Å; R435-D449 PolarHBondContact NH2-OD2 3.46Å; F447-D449 PolarHBondContact O-N 2.82Å; D449-T451 VanDerWaalsContact CG-OG1 3.25Å; D449-T451 PolarHBondContact O-N 3.16Å; D449-T451 VanDerWaalsContact O-N 3.07Å; D449-T451 WeakPolarHBondContact OD1-CB 3.16Å; D449-T451 PolarHBondContact OD1-N 3.17Å; D449-T451 PolarHBondContact OD1-OG1 3.11Å; D449-T451 PolarHBondContact OD2-OG1 3.36Å; D449-Q452 HydrophobicContact CB-CB 4.06Å; D449-Q452 PolarHBondContact O-N 3.12Å
450P97.3Very high95.5Very high31 Ų3133.6 Ų33.620%0.20119%0.192CC..THydrogen-bonded Turntrans-69.4-6.1-177.431.1-37.5000113.4R439 L440 Q445 N448R439-P450 HydrophobicContact CB-CB 4.46Å; R439-P450 HydrophobicContact CG-CB 4.23Å; R439-P450 HydrophobicContact CG-CG 4.11Å; L440-P450 PolarHBondContact N-O 3.44Å; Q445-P450 HydrophobicContact CG-CB 4.15Å; N448-P450 WeakPolarHBondContact O-CD 3.33Å
451T97.2Very high95.4Very high27 Ų2735.3 Ų35.317%0.16620%0.198CC..THydrogen-bonded Turntrans-96.8-2.8174.168.90000112.7R435 F436 R439 D449R435-T451 CarbonylContact C-O 3.54Å; R435-T451 WeakPolarHBondContact CA-O 3.1Å; F436-T451 WeakPolarHBondContact CD2-O 3.23Å; F436-T451 PolarHBondContact N-O 3.41Å; F436-T451 WeakPolarHBondContact O-CB 3.37Å; R439-T451 HydrophobicContact CG-CG2 4.25Å; D449-T451 VanDerWaalsContact CG-OG1 3.25Å; D449-T451 PolarHBondContact O-N 3.16Å; D449-T451 VanDerWaalsContact O-N 3.07Å; D449-T451 WeakPolarHBondContact OD1-CB 3.16Å; D449-T451 PolarHBondContact OD1-N 3.17Å; D449-T451 PolarHBondContact OD1-OG1 3.11Å; D449-T451 PolarHBondContact OD2-OG1 3.36Å
452Q96.5Very high95.4Very high45 Ų4532.4 Ų32.421%0.2118%0.179CC..EExtended strand (participates in β ladder)trans-101.8137.3179.7-169.9175.526.300110.8V433 G434 L440 F447 D449V433-Q452 HydrophobicContact CG1-CG 3.58Å; G434-Q452 WeakPolarHBondContact O-CA 3.02Å; L440-Q452 WeakPolarHBondContact CD1-O 2.86Å; F447-Q452 HydrophobicContact CB-CB 3.98Å; F447-Q452 HydrophobicContact CB-CG 4.29Å; F447-Q452 HydrophobicContact CD1-CG 4.22Å; F447-Q452 HydrophobicContact CD2-CB 4.17Å; F447-Q452 HydrophobicContact CD2-CG 3.9Å; F447-Q452 WeakPolarHBondContact CD2-O 3.2Å; F447-Q452 HydrophobicContact CE2-CG 4.26Å; F447-Q452 HydrophobicContact CG-CB 4.08Å; F447-Q452 HydrophobicContact CG-CG 3.87Å; D449-Q452 HydrophobicContact CB-CB 4.06Å; D449-Q452 PolarHBondContact O-N 3.12Å
453G96Very high95.4Very high0 Ų029.3 Ų29.30%016%0.159CC..EExtended strand (participates in β ladder)trans-171.3177.8179.500000112.7V433 G434V433-G453 WeakPolarHBondContact CA-O 3.36Å; G434-G453 PolarHBondContact N-O 3.43Å; G434-G453 PolarHBondContact O-N 2.73Å; G434-G453 VanDerWaalsContact O-N 3.13Å
454G94.9Very high95.3Very high0 Ų027.4 Ų27.40%015%0.147CC..EExtended strand (participates in β ladder)trans-64.4146.3170.300000112.1A432 F436 S456 R461 C462A432-G454 WeakPolarHBondContact O-CA 3.41Å; F436-G454 WeakPolarHBondContact CZ-O 2.98Å; G454-S456 VanDerWaalsContact C-N 3.33Å; G454-S456 PolarHBondContact O-N 3.03Å; G454-R461 VanDerWaalsContact CA-O 3.23Å; G454-R461 WeakPolarHBondContact CA-O 3.47Å; G454-R461 PolarHBondContact N-O 2.85Å; G454-R461 VanDerWaalsContact O-CD 3.26Å; G454-R461 WeakPolarHBondContact O-CD 3.39Å; G454-C462 WeakPolarHBondContact CA-O 3.02Å
455T91Very high95.2Very high64 Ų6426.6 Ų26.639%0.39314%0.143SC..SBendtrans-72.3-23.7-172.556.70000114.1A432 R461 Q466A432-T455 HydrophobicContact CB-CG2 4.36Å; A432-T455 PolarHBondContact O-N 3.02Å; T455-R461 PolarHBondContact O-NH1 3.18Å; T455-Q466 PolarHBondContact OG1-NE2 3.22Å; T455-Q466 VanDerWaalsContact OG1-NE2 3.13Å
456S90.5Very high94.9Very high23 Ų2325.9 Ų25.916%0.16114%0.14CC..  trans-101.6132.6-176.6-176.90000112.4G454 L458 R461G454-S456 VanDerWaalsContact C-N 3.33Å; G454-S456 PolarHBondContact O-N 3.03Å; S456-L458 PolarHBondContact OG-N 3.4Å; S456-R461 WeakPolarHBondContact O-CA 3.37Å; S456-R461 PolarHBondContact O-N 3.25Å
457V92Very high94.5Very high45 Ų4526.3 Ų26.327%0.27314%0.143SC..G310 helixtrans-70.1-35172.772.20000111.7E327 N459 D460E327-V457 HydrophobicContact CB-CG1 4.5Å; E327-V457 HydrophobicContact CB-CG2 4.22Å; E327-V457 HydrophobicContact CG-CG2 4.28Å; V457-N459 PolarHBondContact O-N 3.05Å; V457-N459 VanDerWaalsContact O-N 3.07Å; V457-D460 WeakPolarHBondContact O-CA 3.24Å; V457-D460 PolarHBondContact O-N 2.66Å
458L92.2Very high94Very high7 Ų725.2 Ų25.24%0.03714%0.138CC..G310 helixtrans-67.9-7.9179.7-63.5168.8000113.3E325 E327 T332 K339 V350 S456E325-L458 VanDerWaalsContact CD-CD2 3.45Å; E325-L458 HydrophobicContact CG-CD2 4.05Å; E325-L458 WeakPolarHBondContact OE1-CD2 3.4Å; E327-L458 HydrophobicContact CB-CD2 4.04Å; E327-L458 WeakPolarHBondContact O-CD2 3.46Å; T332-L458 HydrophobicContact CG2-CD1 4.47Å; T332-L458 HydrophobicContact CG2-CD2 3.71Å; K339-L458 HydrophobicContact CB-CB 4.4Å; K339-L458 WeakPolarHBondContact CB-O 3.4Å; V350-L458 HydrophobicContact CG2-CB 4.28Å; V350-L458 HydrophobicContact CG2-CD1 3.19Å; V350-L458 HydrophobicContact CG2-CG 4.33Å; S456-L458 PolarHBondContact OG-N 3.4Å
459N93.4Very high93.3Very high1 Ų119 Ų191%0.00510%0.103CC..G310 helixtrans-102.322.4171.1-66.8-38.2000111.2K339 V457 R461 C462K339-N459 WeakPolarHBondContact CG-OD1 3.2Å; V457-N459 PolarHBondContact O-N 3.05Å; V457-N459 VanDerWaalsContact O-N 3.07Å; N459-R461 PolarHBondContact O-N 2.8Å; N459-R461 VanDerWaalsContact O-N 3.17Å; N459-C462 WeakPolarHBondContact O-CB 3.09Å; N459-C462 PolarHBondContact O-N 2.65Å; N459-C462 PolarHBondContact O-SG 2.92Å; N459-C462 VanDerWaalsContact O-SG 3.35Å
460D95.4Very high92.6Very high0 Ų018 Ų180%010%0.1CC..THydrogen-bonded Turntrans52.132.2-168.1-65-51.2000113W287 K296 R340 Y446 V457 C462W287-D460 WeakPolarHBondContact CH2-OD2 3.39Å; W287-D460 HydrophobicContact CZ2-CB 4.06Å; K296-D460 IonicContact NZ-OD1 3.75Å; K296-D460 PolarHBondContact NZ-OD1 3.25Å; R340-D460 VanDerWaalsContact CD-OD2 3.27Å; R340-D460 WeakPolarHBondContact CD-OD2 3.28Å; R340-D460 IonicContact CZ-OD2 2.65Å; R340-D460 IonicContact NE-OD2 3.81Å; R340-D460 PolarHBondContact NE-OD2 2.83Å; Y446-D460 WeakPolarHBondContact CE2-O 3.47Å; Y446-D460 VanDerWaalsContact CZ-O 3.28Å; Y446-D460 PolarHBondContact OH-O 2.79Å; V457-D460 WeakPolarHBondContact O-CA 3.24Å; V457-D460 PolarHBondContact O-N 2.66Å; D460-C462 PolarHBondContact O-N 3.09Å; D460-C462 VanDerWaalsContact O-N 3.11Å
461R95.4Very high91.6Very high50 Ų5016.7 Ų16.719%0.1899%0.091CC..THydrogen-bonded Turntrans56.717.3-169-59.1-65.7-175.7-174.8-1.8115L440 E444 Y446 G454 T455 S456 N459L440-R461 HydrophobicContact CD2-CG 4.45Å; E444-R461 HydrophobicContact CB-CB 4.01Å; E444-R461 HydrophobicContact CB-CG 4.06Å; E444-R461 HydrophobicContact CG-CB 4.26Å; E444-R461 HydrophobicContact CG-CG 4.07Å; E444-R461 WeakPolarHBondContact OE2-CG 3.24Å; Y446-R461 WeakPolarHBondContact CD2-O 3.19Å; Y446-R461 HydrophobicContact CE2-CB 4.11Å; Y446-R461 VanDerWaalsContact CE2-O 3.29Å; Y446-R461 WeakPolarHBondContact CE2-O 3.02Å; G454-R461 VanDerWaalsContact CA-O 3.23Å; G454-R461 WeakPolarHBondContact CA-O 3.47Å; G454-R461 PolarHBondContact N-O 2.85Å; G454-R461 VanDerWaalsContact O-CD 3.26Å; G454-R461 WeakPolarHBondContact O-CD 3.39Å; T455-R461 PolarHBondContact O-NH1 3.18Å; S456-R461 WeakPolarHBondContact O-CA 3.37Å; S456-R461 PolarHBondContact O-N 3.25Å; N459-R461 PolarHBondContact O-N 2.8Å; N459-R461 VanDerWaalsContact O-N 3.17Å
462C97.3Very high90.6Very high2 Ų215.8 Ų15.81%0.0149%0.085CC..  trans-62.7138.5176.4-72.80000110.6R340 C396 Y413 Y446 G454 N459 D460 L464R340-C462 VanDerWaalsContact CD-SG 3.58Å; C396-C462 HydrophobicContact CB-CB 3.61Å; C396-C462 WeakPolarHBondContact CB-SG 3.37Å; C396-C462 WeakPolarHBondContact SG-CA 3.12Å; C396-C462 WeakPolarHBondContact SG-CB 3.45Å; C396-C462 CovalentContact SG-SG 2.02Å; C396-C462 PolarHBondContact SG-SG 3.33Å; Y413-C462 HydrophobicContact CD1-CB 3.94Å; Y413-C462 HydrophobicContact CE1-CB 3.69Å; Y446-C462 HydrophobicContact CE2-CB 4.47Å; G454-C462 WeakPolarHBondContact CA-O 3.02Å; N459-C462 WeakPolarHBondContact O-CB 3.09Å; N459-C462 PolarHBondContact O-N 2.65Å; N459-C462 PolarHBondContact O-SG 2.92Å; N459-C462 VanDerWaalsContact O-SG 3.35Å; D460-C462 PolarHBondContact O-N 3.09Å; D460-C462 VanDerWaalsContact O-N 3.11Å; C462-L464 PolarHBondContact O-N 3.49Å
463P96.5Very high89.7Confident0 Ų019.6 Ų19.60%011%0.106CC..  trans-76.194.3-179.634-36.4000109.3M400 Y413 C414 V433 F447M400-P463 HydrophobicContact CE-CG 4.45Å; M400-P463 HydrophobicContact SD-CG 3.95Å; Y413-P463 CarbonylContact C-O 3.51Å; Y413-P463 WeakPolarHBondContact CA-O 3.47Å; Y413-P463 WeakPolarHBondContact CB-O 3.37Å; C414-P463 PolarHBondContact N-O 2.86Å; C414-P463 WeakPolarHBondContact O-CB 3.44Å; C414-P463 WeakPolarHBondContact O-CG 3.29Å; V433-P463 HydrophobicContact CG2-CB 3.53Å; F447-P463 HydrophobicContact CE2-CB 3.72Å; F447-P463 HydrophobicContact CE2-CG 3.88Å; F447-P463 HydrophobicContact CZ-CB 3.54Å; F447-P463 HydrophobicContact CZ-CG 3.78Å
464L94.7Very high88.9Confident2 Ų221.3 Ų21.31%0.0111%0.114CC..EExtended strand (participates in β ladder)trans-109.2143.2-166.5-174.7137000110.6Y383 Y413 Y423 A432 C462 Q466Y383-L464 HydrophobicContact CE2-CD1 4.42Å; Y383-L464 VanDerWaalsContact OH-CD1 3.23Å; Y383-L464 WeakPolarHBondContact OH-CD1 3.12Å; Y413-L464 HydrophobicContact CD1-CB 4.48Å; Y413-L464 HydrophobicContact CD1-CD1 4.44Å; Y413-L464 HydrophobicContact CE1-CD1 4.21Å; Y423-L464 HydrophobicContact CE2-CD2 4.08Å; A432-L464 PolarHBondContact N-O 2.88Å; A432-L464 VanDerWaalsContact N-O 3.13Å; C462-L464 PolarHBondContact O-N 3.49Å; L464-Q466 HydrophobicContact CD2-CG 4.09Å; L464-Q466 PolarHBondContact O-N 3.47Å
465I95.1Very high88.4Confident0 Ų025.4 Ų25.40%014%0.141CC..EExtended strand (participates in β ladder)trans-72.6118.1172.3-61.5165.6000107.6E411 P412 C414 K421 C422 Y423 G429 I430E411-I465 HydrophobicContact CG-CD1 3.99Å; P412-I465 WeakPolarHBondContact O-CB 3.05Å; P412-I465 VanDerWaalsContact O-CG1 3.29Å; P412-I465 WeakPolarHBondContact O-CG1 3.39Å; P412-I465 PolarHBondContact O-N 2.96Å; C414-I465 HydrophobicContact CB-CD1 4.25Å; C414-I465 HydrophobicContact CB-CG1 3.75Å; K421-I465 HydrophobicContact CB-CD1 3.61Å; K421-I465 HydrophobicContact CB-CG1 4.15Å; C422-I465 WeakPolarHBondContact O-CD1 3.42Å; Y423-I465 HydrophobicContact CD2-CB 4.21Å; Y423-I465 HydrophobicContact CD2-CG2 4.41Å; Y423-I465 WeakPolarHBondContact CD2-O 3.39Å; Y423-I465 VanDerWaalsContact CE2-O 3.23Å; Y423-I465 WeakPolarHBondContact CE2-O 3.17Å; G429-I465 VanDerWaalsContact C-CG2 3.46Å; I430-I465 CarbonylContact O-C 3.53Å; I430-I465 WeakPolarHBondContact O-CA 3.31Å
466Q90.7Very high88.2Confident16 Ų1622.4 Ų22.48%0.07512%0.123CC..EExtended strand (participates in β ladder)trans-101.3128.8-174.7-76-178.9-9.200111.9G429 I430 A432 T455 L464G429-Q466 CarbonylContact C-O 3.47Å; G429-Q466 WeakPolarHBondContact CA-O 3.41Å; I430-Q466 PolarHBondContact N-O 2.96Å; I430-Q466 PolarHBondContact O-N 3.11Å; A432-Q466 HydrophobicContact CB-CB 4.05Å; A432-Q466 HydrophobicContact CB-CG 3.55Å; T455-Q466 PolarHBondContact OG1-NE2 3.22Å; T455-Q466 VanDerWaalsContact OG1-NE2 3.13Å; L464-Q466 HydrophobicContact CD2-CG 4.09Å; L464-Q466 PolarHBondContact O-N 3.47Å
467P90.8Very high88.2Confident16 Ų1621.5 Ų21.510%0.10412%0.116CC..PPolyproline II helixtrans-61.3149.5167.1-23.434.7000112.7Y423 T478 Y479Y423-P467 HydrophobicContact CD1-CG 3.79Å; Y423-P467 HydrophobicContact CE1-CG 3.8Å; Y423-P467 HydrophobicContact CG-CG 4.2Å; P467-T478 HydrophobicContact CB-CG2 4.23Å; P467-Y479 HydrophobicContact CB-CE2 4.35Å
468M85Confident88.2Confident1 Ų119.3 Ų19.31%0.00510%0.103CC..  trans-126.8149.7-173-50.4-160.77400111.5F22 Y24 I430 F471 T478F22-M468 HydrophobicContact CB-CE 3.38Å; F22-M468 HydrophobicContact CD1-CE 3.78Å; F22-M468 HydrophobicContact CD1-SD 3.91Å; F22-M468 HydrophobicContact CG-CE 3.87Å; Y24-M468 HydrophobicContact CD1-CE 4.23Å; Y24-M468 HydrophobicContact CE1-CE 4.01Å; I430-M468 HydrophobicContact CB-SD 3.8Å; I430-M468 HydrophobicContact CD1-SD 4.49Å; I430-M468 HydrophobicContact CG2-CE 4.06Å; I430-M468 HydrophobicContact CG2-CG 4.03Å; I430-M468 HydrophobicContact CG2-SD 3.62Å; M468-F471 HydrophobicContact SD-CD2 4.27Å; M468-T478 WeakPolarHBondContact CA-OG1 3.43Å; M468-T478 WeakPolarHBondContact CB-OG1 3.36Å; M468-T478 PolarHBondContact N-OG1 3.22Å; M468-T478 PolarHBondContact O-N 2.93Å; M468-T478 PolarHBondContact O-OG1 3.5Å
469R82Confident88.2Confident27 Ų2719.2 Ų19.210%0.10210%0.102CC..SBendtrans-87.2-28.3174-78.9-161.4-161.3167.813.3114.3T23 T25 P220 M224 V353 V477T23-R469 PolarHBondContact O-N 3.49Å; T25-R469 VanDerWaalsContact CB-CZ 3.45Å; T25-R469 PolarHBondContact O-NH2 3.34Å; T25-R469 WeakPolarHBondContact OG1-CB 3.43Å; T25-R469 WeakPolarHBondContact OG1-CD 3.5Å; T25-R469 WeakPolarHBondContact OG1-CG 3.4Å; T25-R469 PolarHBondContact OG1-NE 3.06Å; P220-R469 HydrophobicContact CG-CG 4.44Å; M224-R469 PolarHBondContact SD-NH2 2.93Å; V353-R469 HydrophobicContact CB-CG 4.36Å; V353-R469 HydrophobicContact CG1-CG 4.25Å; V353-R469 HydrophobicContact CG2-CB 4.34Å; V353-R469 HydrophobicContact CG2-CG 3.4Å; R469-V477 WeakPolarHBondContact O-CG1 3.35Å
470S81Confident88.3Confident22 Ų2219.1 Ų19.115%0.15410%0.102CC..BIsolated β-bridgetrans-144.915417274.70000109.4T23 L476T23-S470 WeakPolarHBondContact CG2-OG 3.49Å; T23-S470 WeakPolarHBondContact OG1-CB 3.44Å; T23-S470 PolarHBondContact OG1-N 3.11Å; T23-S470 PolarHBondContact OG1-OG 3.18Å; S470-L476 WeakPolarHBondContact CA-O 3.31Å
471F76.3Confident88.2Confident3 Ų320.7 Ų20.71%0.01311%0.11CC..BIsolated β-bridgetrans-139.8123.1-173.8176.3-110000109.2F22 L420 F428 M468 N473 E474 F495F22-F471 AromaticContact CD1-CD2 3.89Å; F22-F471 HydrophobicContact CD1-CD2 3.89Å; F22-F471 HydrophobicContact CD1-CE2 4.35Å; F22-F471 AromaticContact CE1-CD2 3.47Å; F22-F471 HydrophobicContact CE1-CD2 3.47Å; F22-F471 VanDerWaalsContact CE1-CD2 3.47Å; F22-F471 AromaticContact CE1-CE2 3.5Å; F22-F471 HydrophobicContact CE1-CE2 3.5Å; F22-F471 HydrophobicContact CZ-CE2 4.34Å; L420-F471 HydrophobicContact CB-CE2 4.43Å; L420-F471 HydrophobicContact CB-CZ 4.36Å; L420-F471 HydrophobicContact CD1-CD2 3.84Å; L420-F471 HydrophobicContact CD1-CE2 3.23Å; L420-F471 HydrophobicContact CD1-CZ 3.71Å; L420-F471 HydrophobicContact CD2-CE1 3.76Å; L420-F471 HydrophobicContact CD2-CE2 3.72Å; L420-F471 HydrophobicContact CD2-CZ 3.17Å; L420-F471 HydrophobicContact CG-CE2 3.95Å; L420-F471 HydrophobicContact CG-CZ 3.9Å; F428-F471 HydrophobicContact CE2-CG 4.42Å; M468-F471 HydrophobicContact SD-CD2 4.27Å; F471-N473 PolarHBondContact O-N 3.15Å; F471-N473 VanDerWaalsContact O-N 3.16Å; F471-E474 PolarHBondContact N-O 3.1Å; F471-E474 WeakPolarHBondContact O-CA 3.13Å; F471-E474 VanDerWaalsContact O-CB 3.24Å; F471-E474 WeakPolarHBondContact O-CB 3.46Å; F471-E474 PolarHBondContact O-N 3.14Å; F471-F495 HydrophobicContact CD1-CE2 4.4Å; F471-F495 AromaticContact CE1-CD2 3.82Å; F471-F495 HydrophobicContact CE1-CD2 3.82Å; F471-F495 AromaticContact CE1-CE2 3.56Å; F471-F495 HydrophobicContact CE1-CE2 3.56Å; F471-F495 HydrophobicContact CE1-CZ 4.48Å; F471-F495 HydrophobicContact CZ-CE2 4.24Å
472F75.8Confident88Confident8 Ų819.1 Ų19.14%0.03511%0.105CC..THydrogen-bonded Turntrans50.140.4-179.4-60.6-48.7000114.4L20 G21 F22 E474 M494 F495 V526L20-F472 HydrophobicContact CB-CD1 3.43Å; L20-F472 VanDerWaalsContact CB-CD1 3.43Å; L20-F472 HydrophobicContact CB-CE1 3.52Å; L20-F472 HydrophobicContact CD1-CD1 3.96Å; L20-F472 HydrophobicContact CD1-CE1 3.5Å; L20-F472 HydrophobicContact CD1-CZ 4.31Å; L20-F472 HydrophobicContact CD2-CB 3.95Å; L20-F472 HydrophobicContact CD2-CD1 3.05Å; L20-F472 HydrophobicContact CD2-CE1 3.55Å; L20-F472 HydrophobicContact CD2-CG 3.72Å; L20-F472 HydrophobicContact CG-CD1 3.54Å; L20-F472 HydrophobicContact CG-CE1 3.61Å; G21-F472 PolarHBondContact O-N 2.87Å; G21-F472 VanDerWaalsContact O-N 3.16Å; F22-F472 AromaticContact CE1-CD1 3.57Å; F22-F472 HydrophobicContact CE1-CD1 3.57Å; F22-F472 AromaticContact CE1-CE1 3.52Å; F22-F472 HydrophobicContact CE1-CE1 3.52Å; F22-F472 HydrophobicContact CE1-CG 4.21Å; F22-F472 HydrophobicContact CE1-CZ 4.11Å; F22-F472 HydrophobicContact CE2-CE1 4.21Å; F22-F472 AromaticContact CZ-CD1 3.68Å; F22-F472 HydrophobicContact CZ-CD1 3.68Å; F22-F472 AromaticContact CZ-CE1 3.2Å; F22-F472 HydrophobicContact CZ-CE1 3.2Å; F22-F472 AromaticContact CZ-CZ 3.87Å; F22-F472 HydrophobicContact CZ-CZ 3.87Å; F472-E474 PolarHBondContact O-N 3.38Å; F472-E474 VanDerWaalsContact O-N 3.08Å; F472-M494 HydrophobicContact CB-CE 3.67Å; F472-M494 HydrophobicContact CB-SD 3.75Å; F472-M494 HydrophobicContact CD2-SD 3.97Å; F472-M494 HydrophobicContact CG-SD 4.07Å; F472-M494 WeakPolarHBondContact O-CE 3.47Å; F472-F495 HydrophobicContact CD2-CD2 4.44Å; F472-F495 AromaticContact CD2-CE2 3.27Å; F472-F495 HydrophobicContact CD2-CE2 3.27Å; F472-F495 AromaticContact CD2-CZ 3.5Å; F472-F495 HydrophobicContact CD2-CZ 3.5Å; F472-F495 HydrophobicContact CE2-CE1 4.35Å; F472-F495 AromaticContact CE2-CE2 3.43Å; F472-F495 HydrophobicContact CE2-CE2 3.43Å; F472-F495 VanDerWaalsContact CE2-CE2 3.43Å; F472-F495 AromaticContact CE2-CZ 3.26Å; F472-F495 HydrophobicContact CE2-CZ 3.26Å; F472-F495 HydrophobicContact CG-CE2 4.43Å; F472-F495 HydrophobicContact CZ-CZ 4.27Å; F472-V526 HydrophobicContact CE2-CG2 4.01Å; F472-V526 HydrophobicContact CZ-CG2 4.34Å
473N77.8Confident87.6Confident124 Ų12424.5 Ų24.566%0.66313%0.13SC*.THydrogen-bonded Turntrans59.111.2-174.2-54.4-36.7000115.1G21 F471G21-N473 PolarHBondContact O-N 3.42Å; F471-N473 PolarHBondContact O-N 3.15Å; F471-N473 VanDerWaalsContact O-N 3.16Å
474E80.1Confident87.3Confident36 Ų3627.1 Ų27.117%0.16814%0.144CC..BIsolated β-bridgetrans-79.3138.9166.7-67.2-73.8166.700109.3F471 F472 L476 M494F471-E474 PolarHBondContact N-O 3.1Å; F471-E474 WeakPolarHBondContact O-CA 3.13Å; F471-E474 VanDerWaalsContact O-CB 3.24Å; F471-E474 WeakPolarHBondContact O-CB 3.46Å; F471-E474 PolarHBondContact O-N 3.14Å; F472-E474 PolarHBondContact O-N 3.38Å; F472-E474 VanDerWaalsContact O-N 3.08Å; E474-L476 HydrophobicContact CB-CB 4.29Å; E474-L476 HydrophobicContact CB-CD1 4.09Å; E474-L476 HydrophobicContact CB-CG 4.1Å; E474-L476 PolarHBondContact O-N 2.84Å; E474-M494 HydrophobicContact CG-CB 4.37Å; E474-M494 HydrophobicContact CG-CE 4.39Å
475P83.3Confident87.2Confident87 Ų8727 Ų2757%0.56514%0.143SC*.SBendtrans-76.646.5173.534.6-35.5000111V488P475-V488 HydrophobicContact CG-CG1 4.14Å; P475-V488 HydrophobicContact CG-CG2 3.97Å
476L87.4Confident87.1Confident1 Ų128.8 Ų28.81%0.00515%0.152CC..  trans-108.5132.8177.9-70.1173.8000109.8S470 E474 N485 V488 N493 F499S470-L476 WeakPolarHBondContact CA-O 3.31Å; E474-L476 HydrophobicContact CB-CB 4.29Å; E474-L476 HydrophobicContact CB-CD1 4.09Å; E474-L476 HydrophobicContact CB-CG 4.1Å; E474-L476 PolarHBondContact O-N 2.84Å; L476-N485 WeakPolarHBondContact CA-OD1 3.41Å; L476-N485 HydrophobicContact CD2-CB 3.58Å; L476-V488 HydrophobicContact CD1-CG1 4.36Å; L476-V488 HydrophobicContact CD2-CB 3.64Å; L476-V488 HydrophobicContact CD2-CG1 3.66Å; L476-V488 HydrophobicContact CD2-CG2 4.36Å; L476-V488 HydrophobicContact CG-CB 4.33Å; L476-V488 HydrophobicContact CG-CG1 3.79Å; L476-N493 HydrophobicContact CD1-CB 3.87Å; L476-F499 HydrophobicContact CD1-CE2 4.05Å; L476-F499 HydrophobicContact CD1-CZ 4.18Å; L476-F499 HydrophobicContact CD2-CD2 4.39Å; L476-F499 HydrophobicContact CD2-CE2 3.79Å; L476-F499 HydrophobicContact CD2-CZ 4.06Å
477V89.6Confident87.1Confident3 Ų331.2 Ų31.22%0.01817%0.169CC..  trans-93.6167.8168.8-56.80000110.8P220 V353 R469 Y479 H482 N485P220-V477 HydrophobicContact CB-CG1 3.88Å; P220-V477 HydrophobicContact CG-CG1 4.21Å; V353-V477 HydrophobicContact CG1-CB 3.83Å; V353-V477 HydrophobicContact CG1-CG1 3.62Å; V353-V477 HydrophobicContact CG1-CG2 4.39Å; R469-V477 WeakPolarHBondContact O-CG1 3.35Å; V477-Y479 PolarHBondContact O-N 2.97Å; V477-H482 HydrophobicContact CG2-CB 3.49Å; V477-H482 VanDerWaalsContact CG2-CB 3.49Å; V477-N485 WeakPolarHBondContact CG2-ND2 3.4Å; V477-N485 WeakPolarHBondContact CG2-OD1 3.42Å; V477-N485 PolarHBondContact N-OD1 3.31Å; V477-N485 PolarHBondContact O-ND2 2.87Å
478T92Very high87Confident0 Ų031.1 Ų31.10%017%0.168CC..SBendtrans-78.2-16.7-167.8-61.50000116.9A427 F428 P467 M468A427-T478 WeakPolarHBondContact CA-O 3.39Å; A427-T478 HydrophobicContact CB-CG2 4.41Å; F428-T478 HydrophobicContact CB-CG2 4.39Å; F428-T478 HydrophobicContact CD1-CG2 4.12Å; F428-T478 WeakPolarHBondContact CD1-O 3.45Å; F428-T478 HydrophobicContact CD2-CG2 3.91Å; F428-T478 HydrophobicContact CE1-CG2 4.42Å; F428-T478 WeakPolarHBondContact CE1-O 3.35Å; F428-T478 HydrophobicContact CE2-CG2 4.24Å; F428-T478 HydrophobicContact CG-CG2 3.87Å; F428-T478 HydrophobicContact CZ-CG2 4.48Å; F428-T478 PolarHBondContact N-O 2.04Å; F428-T478 WeakPolarHBondContact O-CG2 3.47Å; P467-T478 HydrophobicContact CB-CG2 4.23Å; M468-T478 WeakPolarHBondContact CA-OG1 3.43Å; M468-T478 WeakPolarHBondContact CB-OG1 3.36Å; M468-T478 PolarHBondContact N-OG1 3.22Å; M468-T478 PolarHBondContact O-N 2.93Å; M468-T478 PolarHBondContact O-OG1 3.5Å
479Y93.4Very high87.3Confident4 Ų431.7 Ų31.72%0.01617%0.173CC..BIsolated β-bridgetrans-81.6125.5-177.3-68.8-87.5000111.4D344 V353 K354 H424 A427 P467 V477 D481 H482 N485D344-Y479 WeakPolarHBondContact CB-OH 3.41Å; D344-Y479 WeakPolarHBondContact OD2-CE1 3.36Å; D344-Y479 PolarHBondContact OD2-OH 3.09Å; V353-Y479 HydrophobicContact CB-CE2 4.35Å; K354-Y479 HydrophobicContact CB-CD2 3.74Å; K354-Y479 HydrophobicContact CB-CE1 4.16Å; K354-Y479 HydrophobicContact CB-CE2 3.33Å; K354-Y479 HydrophobicContact CB-CG 4.32Å; K354-Y479 HydrophobicContact CD-CD1 3.75Å; K354-Y479 HydrophobicContact CD-CD2 4.19Å; K354-Y479 HydrophobicContact CD-CE1 3.88Å; K354-Y479 HydrophobicContact CD-CE2 4.33Å; K354-Y479 HydrophobicContact CD-CG 3.91Å; K354-Y479 HydrophobicContact CG-CE2 4.46Å; H424-Y479 AromaticContact NE2-CE1 3.82Å; A427-Y479 HydrophobicContact CB-CD1 3.77Å; A427-Y479 HydrophobicContact CB-CE1 3.96Å; A427-Y479 HydrophobicContact CB-CG 4.38Å; P467-Y479 HydrophobicContact CB-CE2 4.35Å; V477-Y479 PolarHBondContact O-N 2.97Å; Y479-D481 PolarHBondContact O-N 2.85Å; Y479-H482 WeakPolarHBondContact O-CB 3.25Å; Y479-H482 PolarHBondContact O-N 2.83Å; Y479-H482 VanDerWaalsContact O-N 3.12Å; Y479-N485 PolarHBondContact O-ND2 3.2Å; Y479-N485 VanDerWaalsContact O-ND2 3.11Å
480C95.1Very high87.6Confident0 Ų037.8 Ų37.80%020%0.203CC..THydrogen-bonded Turntrans-66.3-20.5-176-62.10000113.3K426 F499 G500 S503 M504 C505 C530K426-C480 WeakPolarHBondContact O-CB 3.29Å; K426-C480 PolarHBondContact O-N 3.11Å; C480-F499 CarbonylContact O-C 3.48Å; C480-F499 VanDerWaalsContact O-CA 3.26Å; C480-F499 WeakPolarHBondContact O-CA 3.24Å; C480-F499 WeakPolarHBondContact O-CB 3.32Å; C480-G500 PolarHBondContact O-N 2.87Å; C480-S503 WeakPolarHBondContact O-CB 3.22Å; C480-M504 VanDerWaalsContact SG-C 3.52Å; C480-C505 PolarHBondContact SG-N 2.62Å; C480-C505 VanDerWaalsContact SG-N 3.41Å; C480-C530 WeakPolarHBondContact CA-SG 3.29Å; C480-C530 HydrophobicContact CB-CB 3.72Å; C480-C530 WeakPolarHBondContact CB-SG 3.33Å; C480-C530 WeakPolarHBondContact SG-CB 3.46Å; C480-C530 CovalentContact SG-SG 2.04Å; C480-C530 PolarHBondContact SG-SG 3.44Å
481D93.2Very high87.9Confident32 Ų3245.1 Ų45.117%0.17123%0.227CC..THydrogen-bonded Turntrans-101.86.5178.563.1-3.5000113.5K354 Y479 Q483K354-D481 IonicContact NZ-OD1 3.25Å; K354-D481 PolarHBondContact NZ-OD1 2.69Å; K354-D481 IonicContact NZ-OD2 2.75Å; K354-D481 PolarHBondContact NZ-OD2 2.94Å; Y479-D481 PolarHBondContact O-N 2.85Å; D481-Q483 PolarHBondContact O-N 2.73Å
482H91.2Very high88.4Confident17 Ų1745.7 Ų45.78%0.07923%0.234CC..  trans-71124.1-178-152.7-76.3000111.5V477 Y479 L484 N485V477-H482 HydrophobicContact CG2-CB 3.49Å; V477-H482 VanDerWaalsContact CG2-CB 3.49Å; Y479-H482 WeakPolarHBondContact O-CB 3.25Å; Y479-H482 PolarHBondContact O-N 2.83Å; Y479-H482 VanDerWaalsContact O-N 3.12Å; H482-L484 VanDerWaalsContact C-N 3.27Å; H482-L484 WeakPolarHBondContact CE1-CD1 3.11Å; H482-L484 VanDerWaalsContact CE1-CG 3.44Å; H482-L484 WeakPolarHBondContact CE1-CG 3.45Å; H482-L484 WeakPolarHBondContact ND1-CB 3.48Å; H482-L484 WeakPolarHBondContact ND1-CG 3.38Å; H482-L484 PolarHBondContact ND1-N 2.71Å; H482-L484 PolarHBondContact O-N 3.41Å; H482-N485 WeakPolarHBondContact O-CB 3.42Å; H482-N485 PolarHBondContact O-N 3.44Å
483Q89.4Confident89Confident115 Ų11545.5 Ų45.554%0.53723%0.233SC..THydrogen-bonded Turntrans-62-33.7-174.2-63-61.4-47.600113D481 N485 I486 P487D481-Q483 PolarHBondContact O-N 2.73Å; Q483-N485 PolarHBondContact O-N 2.02Å; Q483-I486 PolarHBondContact O-N 3.2Å; Q483-I486 VanDerWaalsContact OE1-CD1 3.26Å; Q483-P487 WeakPolarHBondContact O-CD 3.44Å
484L88.8Confident89.4Confident56 Ų5641.2 Ų41.229%0.29321%0.21SC..THydrogen-bonded Turntrans-57.6-29.2175.6-61.6173.5000114E219 P220 H482 I486 P487E219-L484 HydrophobicContact CB-CD1 3.58Å; E219-L484 HydrophobicContact CB-CD2 3.43Å; E219-L484 VanDerWaalsContact CB-CD2 3.43Å; E219-L484 HydrophobicContact CB-CG 4.1Å; E219-L484 HydrophobicContact CG-CD1 4.27Å; E219-L484 HydrophobicContact CG-CD2 3.68Å; E219-L484 HydrophobicContact CG-CG 4.47Å; P220-L484 HydrophobicContact CB-CD1 3.92Å; H482-L484 VanDerWaalsContact C-N 3.27Å; H482-L484 WeakPolarHBondContact CE1-CD1 3.11Å; H482-L484 VanDerWaalsContact CE1-CG 3.44Å; H482-L484 WeakPolarHBondContact CE1-CG 3.45Å; H482-L484 WeakPolarHBondContact ND1-CB 3.48Å; H482-L484 WeakPolarHBondContact ND1-CG 3.38Å; H482-L484 PolarHBondContact ND1-N 2.71Å; H482-L484 PolarHBondContact O-N 3.41Å; L484-I486 VanDerWaalsContact C-N 3.33Å; L484-P487 WeakPolarHBondContact O-CD 3.43Å
485N92.2Very high89.8Confident0 Ų039.7 Ų39.70%020%0.202CC..Hα-helixtrans-78.7-22.6-175.5-66.7-14.7000112.1L476 V477 Y479 H482 Q483 V488 A489 F499L476-N485 WeakPolarHBondContact CA-OD1 3.41Å; L476-N485 HydrophobicContact CD2-CB 3.58Å; V477-N485 WeakPolarHBondContact CG2-ND2 3.4Å; V477-N485 WeakPolarHBondContact CG2-OD1 3.42Å; V477-N485 PolarHBondContact N-OD1 3.31Å; V477-N485 PolarHBondContact O-ND2 2.87Å; Y479-N485 PolarHBondContact O-ND2 3.2Å; Y479-N485 VanDerWaalsContact O-ND2 3.11Å; H482-N485 WeakPolarHBondContact O-CB 3.42Å; H482-N485 PolarHBondContact O-N 3.44Å; Q483-N485 PolarHBondContact O-N 2.02Å; N485-V488 PolarHBondContact O-N 3.48Å; N485-A489 WeakPolarHBondContact O-CB 3.02Å; N485-A489 PolarHBondContact O-N 3.03Å; N485-F499 HydrophobicContact CB-CB 3.66Å; N485-F499 HydrophobicContact CB-CD1 3.35Å; N485-F499 HydrophobicContact CB-CD2 3.64Å; N485-F499 HydrophobicContact CB-CE1 3.81Å; N485-F499 HydrophobicContact CB-CE2 4.03Å; N485-F499 HydrophobicContact CB-CG 3.26Å; N485-F499 HydrophobicContact CB-CZ 4.12Å; N485-F499 WeakPolarHBondContact ND2-CD1 3.22Å; N485-F499 WeakPolarHBondContact ND2-CE1 3.32Å
486I93.1Very high90.1Very high36 Ų3635.8 Ų35.819%0.18518%0.177CC..Hα-helixtrans-61.6-52.2-173.4-57.9174.5000111.5Q483 L484 V488 A489 Q490 F499Q483-I486 PolarHBondContact O-N 3.2Å; Q483-I486 VanDerWaalsContact OE1-CD1 3.26Å; L484-I486 VanDerWaalsContact C-N 3.33Å; I486-V488 VanDerWaalsContact C-N 3.27Å; I486-V488 PolarHBondContact O-N 2.98Å; I486-A489 PolarHBondContact O-N 3.07Å; I486-Q490 HydrophobicContact CG2-CG 4.45Å; I486-Q490 WeakPolarHBondContact O-CG 3.35Å; I486-Q490 PolarHBondContact O-N 3.18Å; I486-F499 HydrophobicContact CG1-CB 4.18Å
487P92Very high90.4Very high67 Ų6735.8 Ų35.844%0.43518%0.178SC..Hα-helixtrans-69.4-25.3-179-18.433.5000113.3Q483 L484 R491Q483-P487 WeakPolarHBondContact O-CD 3.44Å; L484-P487 WeakPolarHBondContact O-CD 3.43Å; P487-R491 PolarHBondContact O-NE 3.44Å; P487-R491 VanDerWaalsContact O-NE 3.14Å
488V88.5Confident90.6Very high15 Ų1537.4 Ų37.49%0.09119%0.186CC..Hα-helixtrans-72-46175.4-178.50000109.5P475 L476 N485 I486 R491P475-V488 HydrophobicContact CG-CG1 4.14Å; P475-V488 HydrophobicContact CG-CG2 3.97Å; L476-V488 HydrophobicContact CD1-CG1 4.36Å; L476-V488 HydrophobicContact CD2-CB 3.64Å; L476-V488 HydrophobicContact CD2-CG1 3.66Å; L476-V488 HydrophobicContact CD2-CG2 4.36Å; L476-V488 HydrophobicContact CG-CB 4.33Å; L476-V488 HydrophobicContact CG-CG1 3.79Å; N485-V488 PolarHBondContact O-N 3.48Å; I486-V488 VanDerWaalsContact C-N 3.27Å; I486-V488 PolarHBondContact O-N 2.98Å; V488-R491 PolarHBondContact O-N 2.88Å
489A90.7Very high90.8Very high13 Ų1337.8 Ų37.811%0.10719%0.187CC..Hα-helixtrans-65.5-39.4177.800000114.1N485 I486 R491 G492 N493 Q497 F499N485-A489 WeakPolarHBondContact O-CB 3.02Å; N485-A489 PolarHBondContact O-N 3.03Å; I486-A489 PolarHBondContact O-N 3.07Å; A489-R491 PolarHBondContact O-N 3.47Å; A489-G492 WeakPolarHBondContact O-CA 3.23Å; A489-G492 PolarHBondContact O-N 2.89Å; A489-N493 WeakPolarHBondContact CA-ND2 3.05Å; A489-N493 WeakPolarHBondContact CB-ND2 3.25Å; A489-Q497 WeakPolarHBondContact CB-O 3.48Å; A489-F499 HydrophobicContact CB-CD2 3.63Å; A489-F499 HydrophobicContact CB-CE2 4.17Å
490Q89.5Confident90.8Very high155 Ų15538 Ų3872%0.72419%0.191SC*.Hα-helixtrans-61.6-25.7176.3-75174.4-19.300113.5I486 G492I486-Q490 HydrophobicContact CG2-CG 4.45Å; I486-Q490 WeakPolarHBondContact O-CG 3.35Å; I486-Q490 PolarHBondContact O-N 3.18Å; Q490-G492 VanDerWaalsContact C-N 3.27Å
491R87.5Confident90.6Very high176 Ų17643.3 Ų43.366%0.66422%0.22SC*.THydrogen-bonded Turntrans-83-2.6174.3-72-176.8-74.2174-0.1113.5P487 V488 A489 N517P487-R491 PolarHBondContact O-NE 3.44Å; P487-R491 VanDerWaalsContact O-NE 3.14Å; V488-R491 PolarHBondContact O-N 2.88Å; A489-R491 PolarHBondContact O-N 3.47Å; R491-N517 PolarHBondContact O-ND2 2.78Å
492G86.1Confident90.7Very high15 Ų1545.7 Ų45.716%0.15523%0.232CC..  trans85115.9-172.700000111.5A489 Q490 N517A489-G492 WeakPolarHBondContact O-CA 3.23Å; A489-G492 PolarHBondContact O-N 2.89Å; Q490-G492 VanDerWaalsContact C-N 3.27Å; G492-N517 PolarHBondContact O-ND2 2.89Å
493N89.1Confident90.9Very high3 Ų344.9 Ų44.92%0.01623%0.228CC..  trans-110.3168175.16550000111.3L476 A489 F495 A496 Q497 M516L476-N493 HydrophobicContact CD1-CB 3.87Å; A489-N493 WeakPolarHBondContact CA-ND2 3.05Å; A489-N493 WeakPolarHBondContact CB-ND2 3.25Å; N493-F495 PolarHBondContact O-N 3.25Å; N493-F495 PolarHBondContact OD1-N 3.47Å; N493-A496 PolarHBondContact O-N 3.28Å; N493-A496 VanDerWaalsContact O-N 3.17Å; N493-A496 WeakPolarHBondContact OD1-CA 3.41Å; N493-A496 PolarHBondContact OD1-N 3.36Å; N493-Q497 PolarHBondContact ND2-O 3.35Å; N493-Q497 PolarHBondContact OD1-N 3.23Å; N493-M516 VanDerWaalsContact O-CB 3.28Å; N493-M516 WeakPolarHBondContact O-CB 2.82Å; N493-M516 VanDerWaalsContact O-CG 3.3Å; N493-M516 WeakPolarHBondContact O-CG 3.42Å
494M85.3Confident91.2Very high35 Ų3539.4 Ų39.417%0.17220%0.203CC..THydrogen-bonded Turntrans-53.9-26.7-170.2-168.9177.6-56.800116.8F472 E474 T521F472-M494 HydrophobicContact CB-CE 3.67Å; F472-M494 HydrophobicContact CB-SD 3.75Å; F472-M494 HydrophobicContact CD2-SD 3.97Å; F472-M494 HydrophobicContact CG-SD 4.07Å; F472-M494 WeakPolarHBondContact O-CE 3.47Å; E474-M494 HydrophobicContact CG-CB 4.37Å; E474-M494 HydrophobicContact CG-CE 4.39Å; M494-T521 HydrophobicContact CG-CG2 3.4Å; M494-T521 VanDerWaalsContact CG-CG2 3.4Å; M494-T521 PolarHBondContact O-OG1 2.84Å; M494-T521 HydrophobicContact SD-CG2 4.19Å
495F88.4Confident91.5Very high3 Ų337.1 Ų37.11%0.01319%0.192CC..THydrogen-bonded Turntrans-124.817.1-178.2-53.2-78.2000113.6F471 F472 N493 Q497 W512 T521 V526 T529F471-F495 HydrophobicContact CD1-CE2 4.4Å; F471-F495 AromaticContact CE1-CD2 3.82Å; F471-F495 HydrophobicContact CE1-CD2 3.82Å; F471-F495 AromaticContact CE1-CE2 3.56Å; F471-F495 HydrophobicContact CE1-CE2 3.56Å; F471-F495 HydrophobicContact CE1-CZ 4.48Å; F471-F495 HydrophobicContact CZ-CE2 4.24Å; F472-F495 HydrophobicContact CD2-CD2 4.44Å; F472-F495 AromaticContact CD2-CE2 3.27Å; F472-F495 HydrophobicContact CD2-CE2 3.27Å; F472-F495 AromaticContact CD2-CZ 3.5Å; F472-F495 HydrophobicContact CD2-CZ 3.5Å; F472-F495 HydrophobicContact CE2-CE1 4.35Å; F472-F495 AromaticContact CE2-CE2 3.43Å; F472-F495 HydrophobicContact CE2-CE2 3.43Å; F472-F495 VanDerWaalsContact CE2-CE2 3.43Å; F472-F495 AromaticContact CE2-CZ 3.26Å; F472-F495 HydrophobicContact CE2-CZ 3.26Å; F472-F495 HydrophobicContact CG-CE2 4.43Å; F472-F495 HydrophobicContact CZ-CZ 4.27Å; N493-F495 PolarHBondContact O-N 3.25Å; N493-F495 PolarHBondContact OD1-N 3.47Å; F495-Q497 HydrophobicContact CB-CG 3.99Å; F495-Q497 PolarHBondContact O-N 2.87Å; F495-W512 PolarHBondContact O-NE1 3.17Å; F495-T521 HydrophobicContact CE1-CG2 4.27Å; F495-V526 HydrophobicContact CD1-CG1 4.17Å; F495-V526 HydrophobicContact CD1-CG2 4.1Å; F495-V526 HydrophobicContact CE1-CB 4.5Å; F495-V526 HydrophobicContact CE1-CG2 3.66Å; F495-V526 HydrophobicContact CG-CG1 4.41Å; F495-V526 HydrophobicContact CZ-CG2 3.93Å; F495-T529 HydrophobicContact CB-CG2 3.8Å; F495-T529 HydrophobicContact CG-CG2 4.44Å
496A90.3Very high91.7Very high5 Ų537.2 Ų37.24%0.04119%0.192CC..  trans53.139.7-176.700000113.5N493 M516 H531 I562N493-A496 PolarHBondContact O-N 3.28Å; N493-A496 VanDerWaalsContact O-N 3.17Å; N493-A496 WeakPolarHBondContact OD1-CA 3.41Å; N493-A496 PolarHBondContact OD1-N 3.36Å; A496-M516 HydrophobicContact CB-CE 4Å; A496-M516 HydrophobicContact CB-CG 3.87Å; A496-M516 HydrophobicContact CB-SD 3.63Å; A496-H531 PolarHBondContact O-CE1 2.78Å; A496-H531 PolarHBondContact O-ND1 3.26Å; A496-I562 HydrophobicContact CB-CD1 3.35Å; A496-I562 HydrophobicContact CB-CG1 4.03Å
497Q93.3Very high91.9Very high2 Ų237.9 Ų37.91%0.00920%0.195CC..  trans-73145.3177.3-49.3-163.869.700110.4A489 N493 F495 F499 T529 C530A489-Q497 WeakPolarHBondContact CB-O 3.48Å; N493-Q497 PolarHBondContact ND2-O 3.35Å; N493-Q497 PolarHBondContact OD1-N 3.23Å; F495-Q497 HydrophobicContact CB-CG 3.99Å; F495-Q497 PolarHBondContact O-N 2.87Å; Q497-F499 HydrophobicContact CB-CD2 4.42Å; Q497-F499 HydrophobicContact CB-CE2 3.59Å; Q497-F499 HydrophobicContact CB-CZ 3.97Å; Q497-T529 HydrophobicContact CG-CG2 3.83Å; Q497-C530 CarbonylContact C-O 3.56Å; Q497-C530 WeakPolarHBondContact CA-O 3.38Å; Q497-C530 WeakPolarHBondContact CB-O 3.35Å
498D94.7Very high92Very high36 Ų3635 Ų3519%0.19318%0.176CC..  trans-116.5139.7174.2-58.8-71.9000110.7S503 C530 H531 Q532D498-S503 VanDerWaalsContact C-OG 3.31Å; D498-S503 VanDerWaalsContact O-CB 3.27Å; D498-S503 WeakPolarHBondContact O-CB 3.32Å; D498-S503 PolarHBondContact O-OG 2.83Å; D498-C530 PolarHBondContact N-O 3.09Å; D498-C530 CarbonylContact O-C 3.58Å; D498-C530 WeakPolarHBondContact O-CB 3.26Å; D498-H531 IonicContact OD2-ND1 2.76Å; D498-Q532 HydrophobicContact CB-CB 4.43Å; D498-Q532 HydrophobicContact CB-CG 3.85Å
499F94.9Very high92.2Very high8 Ų839.2 Ų39.24%0.03519%0.193CC..  trans-124.7156.1-177.7-61.7-97.3000111.9F428 L476 C480 N485 I486 A489 Q497 S503 C530F428-F499 HydrophobicContact CE1-CE1 4.17Å; F428-F499 HydrophobicContact CE1-CZ 4.33Å; L476-F499 HydrophobicContact CD1-CE2 4.05Å; L476-F499 HydrophobicContact CD1-CZ 4.18Å; L476-F499 HydrophobicContact CD2-CD2 4.39Å; L476-F499 HydrophobicContact CD2-CE2 3.79Å; L476-F499 HydrophobicContact CD2-CZ 4.06Å; C480-F499 CarbonylContact O-C 3.48Å; C480-F499 VanDerWaalsContact O-CA 3.26Å; C480-F499 WeakPolarHBondContact O-CA 3.24Å; C480-F499 WeakPolarHBondContact O-CB 3.32Å; N485-F499 HydrophobicContact CB-CB 3.66Å; N485-F499 HydrophobicContact CB-CD1 3.35Å; N485-F499 HydrophobicContact CB-CD2 3.64Å; N485-F499 HydrophobicContact CB-CE1 3.81Å; N485-F499 HydrophobicContact CB-CE2 4.03Å; N485-F499 HydrophobicContact CB-CG 3.26Å; N485-F499 HydrophobicContact CB-CZ 4.12Å; N485-F499 WeakPolarHBondContact ND2-CD1 3.22Å; N485-F499 WeakPolarHBondContact ND2-CE1 3.32Å; I486-F499 HydrophobicContact CG1-CB 4.18Å; A489-F499 HydrophobicContact CB-CD2 3.63Å; A489-F499 HydrophobicContact CB-CE2 4.17Å; Q497-F499 HydrophobicContact CB-CD2 4.42Å; Q497-F499 HydrophobicContact CB-CE2 3.59Å; Q497-F499 HydrophobicContact CB-CZ 3.97Å; F499-S503 VanDerWaalsContact C-OG 3.27Å; F499-S503 VanDerWaalsContact CA-OG 3.32Å; F499-S503 WeakPolarHBondContact CA-OG 3.15Å; F499-S503 PolarHBondContact N-OG 2.98Å; F499-C530 HydrophobicContact CD1-CB 4.17Å; F499-C530 HydrophobicContact CE1-CB 3.9Å; F499-C530 HydrophobicContact CZ-CB 4.24Å
500G93.4Very high92.2Very high9 Ų940.7 Ų40.79%0.09321%0.21CC..SBendtrans138.1179.5178.800000112.4C480 N502 S503C480-G500 PolarHBondContact O-N 2.87Å; G500-N502 PolarHBondContact O-N 2.78Å; G500-N502 VanDerWaalsContact O-N 3.12Å; G500-S503 PolarHBondContact N-OG 2.82Å; G500-S503 WeakPolarHBondContact O-CB 3.45Å; G500-S503 PolarHBondContact O-N 3.26Å
501N92.2Very high92.2Very high112 Ų11235.6 Ų35.660%0.59919%0.194SC*.THydrogen-bonded Turntrans-58.7-32.3-174-67.3-7.5000113.1K426K426-N501 PolarHBondContact NZ-O 3.34Å
502N93.6Very high92.5Very high81 Ų8127.2 Ų27.243%0.43316%0.163SC..THydrogen-bonded Turntrans-96.824.8176.9-61-36.7000112.9G500 Q532 Y533G500-N502 PolarHBondContact O-N 2.78Å; G500-N502 VanDerWaalsContact O-N 3.12Å; N502-Q532 CarbonylContact O-C 3.45Å; N502-Q532 VanDerWaalsContact O-CA 3.27Å; N502-Q532 WeakPolarHBondContact O-CA 3.04Å; N502-Y533 WeakPolarHBondContact O-CD1 3.5Å; N502-Y533 WeakPolarHBondContact O-CE1 3.47Å; N502-Y533 PolarHBondContact O-N 3.43Å
503S95.7Very high92.9Very high0 Ų032.5 Ų32.50%018%0.178CC..EExtended strand (participates in β ladder)trans-102151.5169.8-67.90000111.6K426 C480 D498 F499 G500 H531 Q532K426-S503 VanDerWaalsContact CD-O 3.28Å; K426-S503 WeakPolarHBondContact CD-O 3.32Å; K426-S503 PolarHBondContact NZ-O 3.28Å; C480-S503 WeakPolarHBondContact O-CB 3.22Å; D498-S503 VanDerWaalsContact C-OG 3.31Å; D498-S503 VanDerWaalsContact O-CB 3.27Å; D498-S503 WeakPolarHBondContact O-CB 3.32Å; D498-S503 PolarHBondContact O-OG 2.83Å; F499-S503 VanDerWaalsContact C-OG 3.27Å; F499-S503 VanDerWaalsContact CA-OG 3.32Å; F499-S503 WeakPolarHBondContact CA-OG 3.15Å; F499-S503 PolarHBondContact N-OG 2.98Å; G500-S503 PolarHBondContact N-OG 2.82Å; G500-S503 WeakPolarHBondContact O-CB 3.45Å; G500-S503 PolarHBondContact O-N 3.26Å; S503-H531 CarbonylContact C-O 3.49Å; S503-H531 VanDerWaalsContact CA-O 3.23Å; S503-H531 WeakPolarHBondContact CA-O 3.31Å; S503-Q532 WeakPolarHBondContact OG-CG 3.49Å
504M95.7Very high93.1Very high0 Ų032.5 Ų32.50%018%0.178CC..EExtended strand (participates in β ladder)trans-144.6160.5175.662169.244.800111Q425 C480 I506 C530 H531 Y533 P569 A574Q425-M504 HydrophobicContact CG-CB 4.33Å; Q425-M504 HydrophobicContact CG-CE 4.05Å; Q425-M504 CarbonylContact O-C 3.5Å; Q425-M504 WeakPolarHBondContact O-CA 3.23Å; Q425-M504 WeakPolarHBondContact O-CB 3.38Å; C480-M504 VanDerWaalsContact SG-C 3.52Å; M504-I506 HydrophobicContact CG-CD1 3.66Å; M504-I506 HydrophobicContact CG-CG1 4.39Å; M504-I506 PolarHBondContact O-N 3.44Å; M504-I506 HydrophobicContact SD-CD1 3.89Å; M504-C530 WeakPolarHBondContact O-CA 3.48Å; M504-H531 PolarHBondContact N-O 3.18Å; M504-H531 PolarHBondContact O-N 2.79Å; M504-Y533 HydrophobicContact CB-CD1 4.14Å; M504-Y533 HydrophobicContact CB-CE1 4.25Å; M504-Y533 HydrophobicContact CE-CD1 3.67Å; M504-Y533 HydrophobicContact CE-CD2 3.98Å; M504-Y533 HydrophobicContact CE-CE1 3.6Å; M504-Y533 HydrophobicContact CE-CE2 3.88Å; M504-Y533 HydrophobicContact CE-CG 3.87Å; M504-Y533 HydrophobicContact CG-CD1 3.7Å; M504-Y533 HydrophobicContact CG-CE1 4.27Å; M504-Y533 HydrophobicContact CG-CG 4.23Å; M504-Y533 HydrophobicContact SD-CD1 4.13Å; M504-Y533 HydrophobicContact SD-CG 4.19Å; M504-P569 HydrophobicContact SD-CB 4.07Å; M504-P569 HydrophobicContact SD-CG 3.72Å; M504-A574 HydrophobicContact CE-CB 3.62Å; M504-A574 HydrophobicContact SD-CB 4.37Å
505C96.6Very high93.5Very high9 Ų936.1 Ų36.16%0.06120%0.195CC..EExtended strand (participates in β ladder)trans-74.8125.3174.2-171.50000109.6C422 Q425 C480C422-C505 WeakPolarHBondContact CA-SG 3.1Å; C422-C505 HydrophobicContact CB-CB 3.79Å; C422-C505 WeakPolarHBondContact CB-SG 3.23Å; C422-C505 VanDerWaalsContact SG-C 3.53Å; C422-C505 WeakPolarHBondContact SG-CB 3.4Å; C422-C505 CovalentContact SG-SG 2.03Å; C422-C505 PolarHBondContact SG-SG 2.92Å; Q425-C505 PolarHBondContact O-N 3.27Å; C480-C505 PolarHBondContact SG-N 2.62Å; C480-C505 VanDerWaalsContact SG-N 3.41Å
506I96.3Very high93.5Very high1 Ų137 Ų371%0.00520%0.199CC..EExtended strand (participates in β ladder)trans-113.6127.5-178.7-59.4-59.7000108.6M504 A528 T529 H531 V541 I566 P569M504-I506 HydrophobicContact CG-CD1 3.66Å; M504-I506 HydrophobicContact CG-CG1 4.39Å; M504-I506 PolarHBondContact O-N 3.44Å; M504-I506 HydrophobicContact SD-CD1 3.89Å; I506-A528 CarbonylContact O-C 3.53Å; I506-A528 WeakPolarHBondContact O-CA 3.43Å; I506-A528 WeakPolarHBondContact O-CB 3.32Å; I506-T529 PolarHBondContact N-O 2.8Å; I506-T529 PolarHBondContact O-N 3.49Å; I506-H531 HydrophobicContact CG1-CB 3.97Å; I506-V541 HydrophobicContact CD1-CG1 4.08Å; I506-V541 HydrophobicContact CD1-CG2 3.91Å; I506-V541 HydrophobicContact CG1-CG1 3.94Å; I506-I566 HydrophobicContact CG2-CB 3.6Å; I506-I566 HydrophobicContact CG2-CD1 3.93Å; I506-I566 HydrophobicContact CG2-CG1 4.35Å; I506-I566 HydrophobicContact CG2-CG2 3.57Å; I506-P569 HydrophobicContact CD1-CG 3.6Å
507I95.6Very high93.3Very high50 Ų5042.1 Ų42.126%0.25623%0.226SC..EExtended strand (participates in β ladder)trans-81.9133.4179.3-55.9169.9000109.2I566 I567I507-I566 CarbonylContact O-C 3.53Å; I507-I566 VanDerWaalsContact O-CA 3.32Å; I507-I566 WeakPolarHBondContact O-CA 3.4Å; I507-I567 HydrophobicContact CB-CB 4.27Å; I507-I567 HydrophobicContact CG2-CD1 3.85Å; I507-I567 HydrophobicContact CG2-CG1 4.31Å; I507-I567 PolarHBondContact O-N 3.16Å
508H94.9Very high92.8Very high8 Ų845.5 Ų45.54%0.03726%0.261CS..EExtended strand (participates in β ladder)trans-90.3139.3174.8-57.6-45.8000111.1W512 K527 A528 T529 E565H508-W512 AromaticContact CD2-CG 3.95Å; H508-W512 AromaticContact CE1-CD2 3.39Å; H508-W512 AromaticContact CE1-CE2 3.6Å; H508-W512 AromaticContact CE1-CE3 3.5Å; H508-W512 AromaticContact CE1-CG 3.9Å; H508-W512 AromaticContact CE1-CZ2 3.91Å; H508-W512 AromaticContact CE1-CZ3 3.83Å; H508-W512 AromaticContact CG-CE3 3.94Å; H508-W512 AromaticContact ND1-CD2 3.65Å; H508-W512 AromaticContact ND1-CE3 3.31Å; H508-W512 VanDerWaalsContact ND1-CE3 3.31Å; H508-W512 AromaticContact ND1-CZ3 3.68Å; H508-W512 AromaticContact NE2-CD1 4Å; H508-W512 AromaticContact NE2-CD2 3.74Å; H508-W512 AromaticContact NE2-CG 3.74Å; H508-K527 PolarHBondContact N-O 2.86Å; H508-A528 PolarHBondContact CD2-N 3Å; H508-T529 PolarHBondContact CE1-OG1 2.96Å; H508-T529 WeakPolarHBondContact NE2-CG2 3.49Å; H508-T529 PolarHBondContact NE2-N 3.05Å; H508-T529 PolarHBondContact NE2-OG1 3.36Å; H508-E565 WeakPolarHBondContact CA-O 3.32Å
509K93.4Very high92.3Very high102 Ų10252.1 Ų52.144%0.44328%0.283SS..SBendtrans-101.2103.8168.6-173.8-177176.3-165.90108.4V554 E565 I567K509-V554 HydrophobicContact CD-CB 4.45Å; K509-V554 HydrophobicContact CD-CG1 3.95Å; K509-V554 HydrophobicContact CD-CG2 3.59Å; K509-E565 HydrophobicContact CB-CB 4.04Å; K509-E565 PolarHBondContact N-O 2.8Å; K509-I567 HydrophobicContact CB-CG1 4.07Å
510G90.8Very high92Very high44 Ų4455.7 Ų55.745%0.45431%0.314SS..SBendtrans82.6-146.9-17900000113
511A88.8Confident91.8Very high48 Ų4856.4 Ų56.440%0.39732%0.317SS..  trans-75.8136.2-173.200000112.1
512W93.6Very high91.7Very high0 Ų054.5 Ų54.50%031%0.307CS..  trans-107.9106.5171.6-169.9-109.5000109.5F495 H508 H531 I543 I557 I562 I566F495-W512 PolarHBondContact O-NE1 3.17Å; H508-W512 AromaticContact CD2-CG 3.95Å; H508-W512 AromaticContact CE1-CD2 3.39Å; H508-W512 AromaticContact CE1-CE2 3.6Å; H508-W512 AromaticContact CE1-CE3 3.5Å; H508-W512 AromaticContact CE1-CG 3.9Å; H508-W512 AromaticContact CE1-CZ2 3.91Å; H508-W512 AromaticContact CE1-CZ3 3.83Å; H508-W512 AromaticContact CG-CE3 3.94Å; H508-W512 AromaticContact ND1-CD2 3.65Å; H508-W512 AromaticContact ND1-CE3 3.31Å; H508-W512 VanDerWaalsContact ND1-CE3 3.31Å; H508-W512 AromaticContact ND1-CZ3 3.68Å; H508-W512 AromaticContact NE2-CD1 4Å; H508-W512 AromaticContact NE2-CD2 3.74Å; H508-W512 AromaticContact NE2-CG 3.74Å; W512-H531 AromaticContact CZ2-CE1 3.89Å; W512-H531 AromaticContact CZ2-NE2 3.44Å; W512-H531 WeakPolarHBondContact CZ2-NE2 3.47Å; W512-I543 HydrophobicContact CH2-CD1 3.72Å; W512-I543 HydrophobicContact CH2-CG2 4.09Å; W512-I543 HydrophobicContact CZ2-CD1 4.43Å; W512-I543 HydrophobicContact CZ2-CG2 4.07Å; W512-I557 HydrophobicContact CH2-CB 4.21Å; W512-I557 HydrophobicContact CH2-CG1 4.16Å; W512-I557 HydrophobicContact CH2-CG2 3.96Å; W512-I557 HydrophobicContact CZ3-CB 4.12Å; W512-I557 HydrophobicContact CZ3-CG1 4.04Å; W512-I557 HydrophobicContact CZ3-CG2 4.35Å; W512-I562 HydrophobicContact CH2-CG2 3.63Å; W512-I562 HydrophobicContact CZ2-CG2 3.47Å; W512-I562 VanDerWaalsContact CZ2-CG2 3.47Å; W512-I562 HydrophobicContact CZ3-CG2 4.22Å; W512-I566 HydrophobicContact CH2-CG2 4.15Å; W512-I566 HydrophobicContact CZ3-CG2 3.74Å
513R94.7Very high91.5Very high127 Ų12751.9 Ų51.948%0.47929%0.293SS..EExtended strand (participates in β ladder)trans-99.3122.6178.3-66.9178.3-179.8-173.70109.5T521 N522 I562 Q563R513-T521 VanDerWaalsContact CA-O 3.29Å; R513-T521 WeakPolarHBondContact CA-O 3.3Å; R513-N522 HydrophobicContact CG-CB 3.93Å; R513-N522 WeakPolarHBondContact CG-OD1 3.12Å; R513-N522 PolarHBondContact NE-OD1 3.48Å; R513-I562 VanDerWaalsContact O-CA 3.27Å; R513-I562 WeakPolarHBondContact O-CA 3.29Å; R513-Q563 HydrophobicContact CB-CB 4.29Å; R513-Q563 WeakPolarHBondContact CB-O 3.26Å; R513-Q563 PolarHBondContact N-O 2.02Å; R513-Q563 PolarHBondContact O-N 2.81Å
514A92.9Very high91.2Very high3 Ų356 Ų563%0.02532%0.32CS..EExtended strand (participates in β ladder)trans-130.7136.4175.700000110.6M516 A520 T521 Q561 I562A514-M516 HydrophobicContact CB-CG 4.41Å; A514-A520 CarbonylContact O-C 3.51Å; A514-A520 WeakPolarHBondContact O-CA 3.33Å; A514-T521 PolarHBondContact N-O 3.46Å; A514-T521 PolarHBondContact O-N 3.01Å; A514-T521 PolarHBondContact O-OG1 3.48Å; A514-Q561 CarbonylContact C-O 3.49Å; A514-Q561 VanDerWaalsContact CA-O 3.32Å; A514-Q561 WeakPolarHBondContact CA-O 3.45Å; A514-I562 HydrophobicContact CB-CG1 4.43Å
515E92.9Very high91Very high111 Ų11158 Ų5852%0.51933%0.328SS..EExtended strand (participates in β ladder)trans-120.396.3174.3-168.9-179.816300109.4R519 A520 Q561E515-R519 WeakPolarHBondContact CA-O 3.42Å; E515-A520 HydrophobicContact CG-CB 4.38Å; E515-Q561 PolarHBondContact N-O 2.02Å; E515-Q561 WeakPolarHBondContact O-CB 3.41Å; E515-Q561 WeakPolarHBondContact O-CG 2.96Å; E515-Q561 PolarHBondContact O-NE2 3.34Å
516M89.1Confident90.7Very high20 Ų2057.7 Ų57.710%0.09933%0.325CS..EExtended strand (participates in β ladder)trans-122.4129.9-171.8-64-61.5-68.400109.6N493 A496 A514 G518 R519 Q561N493-M516 VanDerWaalsContact O-CB 3.28Å; N493-M516 WeakPolarHBondContact O-CB 2.82Å; N493-M516 VanDerWaalsContact O-CG 3.3Å; N493-M516 WeakPolarHBondContact O-CG 3.42Å; A496-M516 HydrophobicContact CB-CE 4Å; A496-M516 HydrophobicContact CB-CG 3.87Å; A496-M516 HydrophobicContact CB-SD 3.63Å; A514-M516 HydrophobicContact CB-CG 4.41Å; M516-G518 PolarHBondContact O-N 3.23Å; M516-R519 PolarHBondContact N-O 3.12Å; M516-R519 PolarHBondContact O-N 2.82Å; M516-Q561 HydrophobicContact SD-CB 4.36Å
517N85.8Confident90.7Very high113 Ų11360.1 Ų60.160%0.60434%0.336SS*.THydrogen-bonded Turntrans50.540.9178.7-62.5-21.2000113.7R491 G492 R519R491-N517 PolarHBondContact O-ND2 2.78Å; G492-N517 PolarHBondContact O-ND2 2.89Å; N517-R519 PolarHBondContact O-N 2.99Å
518G82.9Confident90.7Very high73 Ų7357.8 Ų57.875%0.75332%0.323SS*.THydrogen-bonded Turntrans73.19.2-178.900000114.9M516M516-G518 PolarHBondContact O-N 3.23Å
519R85.3Confident90.6Very high175 Ų17557.4 Ų57.466%0.6632%0.322SS*.EExtended strand (participates in β ladder)trans-112.2118.9174.7-64.3-178.2-179.8173.6-0.2110E515 M516 N517E515-R519 WeakPolarHBondContact CA-O 3.42Å; M516-R519 PolarHBondContact N-O 3.12Å; M516-R519 PolarHBondContact O-N 2.82Å; N517-R519 PolarHBondContact O-N 2.99Å
520A88.7Confident90.8Very high83 Ų8352.5 Ų52.569%0.68630%0.301SS*.EExtended strand (participates in β ladder)trans-87.2134171.500000110.7A514 E515A514-A520 CarbonylContact O-C 3.51Å; A514-A520 WeakPolarHBondContact O-CA 3.33Å; E515-A520 HydrophobicContact CG-CB 4.38Å
521T88.8Confident91Very high24 Ų2450.4 Ų50.415%0.14728%0.279CS..EExtended strand (participates in β ladder)trans-126.4142.2174.764.20000110.5M494 F495 R513 A514M494-T521 HydrophobicContact CG-CG2 3.4Å; M494-T521 VanDerWaalsContact CG-CG2 3.4Å; M494-T521 PolarHBondContact O-OG1 2.84Å; M494-T521 HydrophobicContact SD-CG2 4.19Å; F495-T521 HydrophobicContact CE1-CG2 4.27Å; R513-T521 VanDerWaalsContact CA-O 3.29Å; R513-T521 WeakPolarHBondContact CA-O 3.3Å; A514-T521 PolarHBondContact N-O 3.46Å; A514-T521 PolarHBondContact O-N 3.01Å; A514-T521 PolarHBondContact O-OG1 3.48Å
522N90.2Very high91.4Very high72 Ų7251.8 Ų51.839%0.38528%0.277SS..  trans-153.943.8178.9-175.740000109.7R513 P524R513-N522 HydrophobicContact CG-CB 3.93Å; R513-N522 WeakPolarHBondContact CG-OD1 3.12Å; R513-N522 PolarHBondContact NE-OD1 3.48Å; N522-P524 WeakPolarHBondContact O-CD 3.09Å
523D88.4Confident91.5Very high26 Ų2653.2 Ų53.214%0.13928%0.283CS..  trans-75117.4-175.9-169.9-36.5000109.9R525 V526D523-R525 PolarHBondContact O-N 3.06Å; D523-R525 VanDerWaalsContact O-N 3.09Å; D523-R525 WeakPolarHBondContact OD1-CB 3.43Å; D523-R525 WeakPolarHBondContact OD1-CG 3.48Å; D523-R525 IonicContact OD1-CZ 3.01Å; D523-R525 PolarHBondContact OD1-N 2.69Å; D523-R525 IonicContact OD1-NE 3.86Å; D523-R525 PolarHBondContact OD1-NE 2.79Å; D523-R525 IonicContact OD1-NH2 3.51Å; D523-R525 IonicContact OD2-CZ 2.78Å; D523-R525 IonicContact OD2-NE 3.38Å; D523-R525 PolarHBondContact OD2-NE 3.21Å; D523-R525 IonicContact OD2-NH2 3.53Å; D523-R525 PolarHBondContact OD2-NH2 3.29Å; D523-V526 HydrophobicContact CB-CG2 4.07Å; D523-V526 PolarHBondContact O-N 2.81Å; D523-V526 VanDerWaalsContact O-N 3.08Å
524P90.1Very high91.5Very high88 Ų8848.6 Ų48.657%0.57127%0.27SS*.THydrogen-bonded Turntrans-66.2-13.1-176.728.5-36.3000113.7N522 V526 K527N522-P524 WeakPolarHBondContact O-CD 3.09Å; P524-V526 VanDerWaalsContact C-N 3.31Å; P524-K527 WeakPolarHBondContact O-CE 3.43Å; P524-K527 PolarHBondContact O-NZ 3.08Å
525R90.4Very high91.5Very high42 Ų4250 Ų5016%0.15828%0.279CS..THydrogen-bonded Turntrans-77.8-16.3175.4-63.8173.7-65.3-175.6-4.5112.9S18 T419 L420 D523 K527S18-R525 PolarHBondContact OG-NH1 2.95Å; S18-R525 PolarHBondContact OG-NH2 2.87Å; T419-R525 CarbonylContact C-O 3.58Å; T419-R525 WeakPolarHBondContact CA-O 3.38Å; T419-R525 HydrophobicContact CG2-CB 4.44Å; L420-R525 PolarHBondContact N-O 3.02Å; D523-R525 PolarHBondContact O-N 3.06Å; D523-R525 VanDerWaalsContact O-N 3.09Å; D523-R525 WeakPolarHBondContact OD1-CB 3.43Å; D523-R525 WeakPolarHBondContact OD1-CG 3.48Å; D523-R525 IonicContact OD1-CZ 3.01Å; D523-R525 PolarHBondContact OD1-N 2.69Å; D523-R525 IonicContact OD1-NE 3.86Å; D523-R525 PolarHBondContact OD1-NE 2.79Å; D523-R525 IonicContact OD1-NH2 3.51Å; D523-R525 IonicContact OD2-CZ 2.78Å; D523-R525 IonicContact OD2-NE 3.38Å; D523-R525 PolarHBondContact OD2-NE 3.21Å; D523-R525 IonicContact OD2-NH2 3.53Å; D523-R525 PolarHBondContact OD2-NH2 3.29Å; R525-K527 PolarHBondContact O-N 3.37Å
526V92.1Very high91.3Very high1 Ų147.9 Ų47.91%0.00628%0.277CS..BIsolated β-bridgetrans-78.293.6176.8-179.20000108.6L420 F472 F495 D523 P524 T529L420-V526 HydrophobicContact CD2-CG1 4.45Å; F472-V526 HydrophobicContact CE2-CG2 4.01Å; F472-V526 HydrophobicContact CZ-CG2 4.34Å; F495-V526 HydrophobicContact CD1-CG1 4.17Å; F495-V526 HydrophobicContact CD1-CG2 4.1Å; F495-V526 HydrophobicContact CE1-CB 4.5Å; F495-V526 HydrophobicContact CE1-CG2 3.66Å; F495-V526 HydrophobicContact CG-CG1 4.41Å; F495-V526 HydrophobicContact CZ-CG2 3.93Å; D523-V526 HydrophobicContact CB-CG2 4.07Å; D523-V526 PolarHBondContact O-N 2.81Å; D523-V526 VanDerWaalsContact O-N 3.08Å; P524-V526 VanDerWaalsContact C-N 3.31Å; V526-T529 HydrophobicContact CG1-CG2 3.83Å
527K94.7Very high91.1Very high53 Ų5350.5 Ų50.523%0.2331%0.309CS..  trans-99.5-5.5178.8-51.1-59.7-164.5-168.40112.9T419 L420 K421 H508 P524 R525T419-K527 HydrophobicContact CG2-CG 4.46Å; L420-K527 CarbonylContact O-C 3.59Å; L420-K527 VanDerWaalsContact O-C 3.3Å; L420-K527 VanDerWaalsContact O-CA 3.24Å; L420-K527 WeakPolarHBondContact O-CA 3.47Å; L420-K527 WeakPolarHBondContact O-CB 3.22Å; L420-K527 PolarHBondContact O-N 2.8Å; K421-K527 HydrophobicContact CG-CB 4.12Å; K421-K527 HydrophobicContact CG-CG 4.46Å; H508-K527 PolarHBondContact N-O 2.86Å; P524-K527 WeakPolarHBondContact O-CE 3.43Å; P524-K527 PolarHBondContact O-NZ 3.08Å; R525-K527 PolarHBondContact O-N 3.37Å
528A95.5Very high91.3Very high0 Ų046.5 Ų46.50%029%0.294CS..EExtended strand (participates in β ladder)trans-155.9155.3175.200000111.8L420 C422 I506 H508L420-A528 VanDerWaalsContact CD2-O 3.28Å; L420-A528 WeakPolarHBondContact CD2-O 3.34Å; L420-A528 PolarHBondContact O-N 3.46Å; C422-A528 VanDerWaalsContact SG-CB 3.51Å; I506-A528 CarbonylContact O-C 3.53Å; I506-A528 WeakPolarHBondContact O-CA 3.43Å; I506-A528 WeakPolarHBondContact O-CB 3.32Å; H508-A528 PolarHBondContact CD2-N 3Å
529T94.7Very high91.9Very high0 Ų043 Ų430%026%0.258CS..EExtended strand (participates in β ladder)trans-150.5162.5172.848.90000111.1F495 Q497 I506 H508 V526 H531F495-T529 HydrophobicContact CB-CG2 3.8Å; F495-T529 HydrophobicContact CG-CG2 4.44Å; Q497-T529 HydrophobicContact CG-CG2 3.83Å; I506-T529 PolarHBondContact N-O 2.8Å; I506-T529 PolarHBondContact O-N 3.49Å; H508-T529 PolarHBondContact CE1-OG1 2.96Å; H508-T529 WeakPolarHBondContact NE2-CG2 3.49Å; H508-T529 PolarHBondContact NE2-N 3.05Å; H508-T529 PolarHBondContact NE2-OG1 3.36Å; V526-T529 HydrophobicContact CG1-CG2 3.83Å; T529-H531 PolarHBondContact OG1-CD2 2.72Å; T529-H531 PolarHBondContact OG1-NE2 2.89Å
530C96.2Very high92.4Very high0 Ų036.4 Ų36.40%024%0.235CC..EExtended strand (participates in β ladder)trans-81.7131.3173.8-64.70000111.7F428 C480 Q497 D498 F499 M504F428-C530 WeakPolarHBondContact CD1-SG 3.45Å; C480-C530 WeakPolarHBondContact CA-SG 3.29Å; C480-C530 HydrophobicContact CB-CB 3.72Å; C480-C530 WeakPolarHBondContact CB-SG 3.33Å; C480-C530 WeakPolarHBondContact SG-CB 3.46Å; C480-C530 CovalentContact SG-SG 2.04Å; C480-C530 PolarHBondContact SG-SG 3.44Å; Q497-C530 CarbonylContact C-O 3.56Å; Q497-C530 WeakPolarHBondContact CA-O 3.38Å; Q497-C530 WeakPolarHBondContact CB-O 3.35Å; D498-C530 PolarHBondContact N-O 3.09Å; D498-C530 CarbonylContact O-C 3.58Å; D498-C530 WeakPolarHBondContact O-CB 3.26Å; F499-C530 HydrophobicContact CD1-CB 4.17Å; F499-C530 HydrophobicContact CE1-CB 3.9Å; F499-C530 HydrophobicContact CZ-CB 4.24Å; M504-C530 WeakPolarHBondContact O-CA 3.48Å
531H96.4Very high92.8Very high0 Ų032.4 Ų32.40%020%0.202CC..EExtended strand (participates in β ladder)trans-139.4154.6172.1-67.8-65.9000112A496 D498 S503 M504 I506 W512 T529 V541 I543A496-H531 PolarHBondContact O-CE1 2.78Å; A496-H531 PolarHBondContact O-ND1 3.26Å; D498-H531 IonicContact OD2-ND1 2.76Å; S503-H531 CarbonylContact C-O 3.49Å; S503-H531 VanDerWaalsContact CA-O 3.23Å; S503-H531 WeakPolarHBondContact CA-O 3.31Å; M504-H531 PolarHBondContact N-O 3.18Å; M504-H531 PolarHBondContact O-N 2.79Å; I506-H531 HydrophobicContact CG1-CB 3.97Å; W512-H531 AromaticContact CZ2-CE1 3.89Å; W512-H531 AromaticContact CZ2-NE2 3.44Å; W512-H531 WeakPolarHBondContact CZ2-NE2 3.47Å; T529-H531 PolarHBondContact OG1-CD2 2.72Å; T529-H531 PolarHBondContact OG1-NE2 2.89Å; H531-V541 HydrophobicContact CB-CG1 3.84Å; H531-I543 HydrophobicContact CB-CG1 4.33Å
532Q96Very high93.1Very high76 Ų7633.1 Ų33.136%0.35520%0.204SC..EExtended strand (participates in β ladder)trans-67.9152.5174-78.3-177.812.800111.3D498 N502 S503 I542D498-Q532 HydrophobicContact CB-CB 4.43Å; D498-Q532 HydrophobicContact CB-CG 3.85Å; N502-Q532 CarbonylContact O-C 3.45Å; N502-Q532 VanDerWaalsContact O-CA 3.27Å; N502-Q532 WeakPolarHBondContact O-CA 3.04Å; S503-Q532 WeakPolarHBondContact OG-CG 3.49Å; Q532-I542 HydrophobicContact CB-CB 3.99Å; Q532-I542 HydrophobicContact CB-CD1 4.25Å; Q532-I542 PolarHBondContact O-N 2.88Å
533Y95.7Very high93.3Very high31 Ų3129.7 Ų29.712%0.12219%0.186CC..EExtended strand (participates in β ladder)trans-137.6153.7173.973.2-78.1000112N502 M504 L539 Q540 A574N502-Y533 WeakPolarHBondContact O-CD1 3.5Å; N502-Y533 WeakPolarHBondContact O-CE1 3.47Å; N502-Y533 PolarHBondContact O-N 3.43Å; M504-Y533 HydrophobicContact CB-CD1 4.14Å; M504-Y533 HydrophobicContact CB-CE1 4.25Å; M504-Y533 HydrophobicContact CE-CD1 3.67Å; M504-Y533 HydrophobicContact CE-CD2 3.98Å; M504-Y533 HydrophobicContact CE-CE1 3.6Å; M504-Y533 HydrophobicContact CE-CE2 3.88Å; M504-Y533 HydrophobicContact CE-CG 3.87Å; M504-Y533 HydrophobicContact CG-CD1 3.7Å; M504-Y533 HydrophobicContact CG-CE1 4.27Å; M504-Y533 HydrophobicContact CG-CG 4.23Å; M504-Y533 HydrophobicContact SD-CD1 4.13Å; M504-Y533 HydrophobicContact SD-CG 4.19Å; Y533-L539 HydrophobicContact CD2-CD1 3.92Å; Y533-L539 HydrophobicContact CG-CD1 4.45Å; Y533-Q540 CarbonylContact C-O 3.46Å; Y533-Q540 WeakPolarHBondContact CA-O 3.32Å; Y533-Q540 WeakPolarHBondContact CB-O 3.39Å; Y533-A574 WeakPolarHBondContact CE2-O 3.4Å
534S95.1Very high93.3Very high29 Ų2931 Ų3120%0.20319%0.193CC..EExtended strand (participates in β ladder)trans-128.5145.8173.1179.60000109.4S536 Q540S534-S536 PolarHBondContact OG-N 2.91Å; S534-S536 PolarHBondContact OG-OG 3.2Å; S534-Q540 PolarHBondContact N-O 3.16Å; S534-Q540 PolarHBondContact O-N 3.12Å
535C92.8Very high93.3Very high32 Ų3230 Ų3022%0.21620%0.199CC..  trans-107.514.7175.3-64.20000112.1G537 G538 C575C535-G537 PolarHBondContact O-N 2.92Å; C535-G538 CarbonylContact C-O 3.55Å; C535-G538 VanDerWaalsContact CA-O 3.27Å; C535-G538 WeakPolarHBondContact CA-O 3.34Å; C535-C575 HydrophobicContact CB-CB 3.7Å; C535-C575 WeakPolarHBondContact CB-SG 3.16Å; C535-C575 WeakPolarHBondContact SG-CA 3.46Å; C535-C575 WeakPolarHBondContact SG-CB 3.36Å; C535-C575 CovalentContact SG-SG 2.03Å; C535-C575 PolarHBondContact SG-SG 3.41Å
536S87.9Confident93.5Very high68 Ų6833 Ų3348%0.47621%0.213SC..THydrogen-bonded Turntrans-82.3111.7-179-49.80000108.9S534 Q540S534-S536 PolarHBondContact OG-N 2.91Å; S534-S536 PolarHBondContact OG-OG 3.2Å; S536-Q540 PolarHBondContact O-NE2 2.78Å
537G84.8Confident93.7Very high75 Ų7536.4 Ų36.477%0.77324%0.235SC*.THydrogen-bonded Turntrans74.429.9-177.700000114.4C535C535-G537 PolarHBondContact O-N 2.92Å
538G90.6Very high93.8Very high28 Ų2834.9 Ų34.929%0.28923%0.229SC..SBendtrans108175.4-171.700000111.8C535 Q540C535-G538 CarbonylContact C-O 3.55Å; C535-G538 VanDerWaalsContact CA-O 3.27Å; C535-G538 WeakPolarHBondContact CA-O 3.34Å; G538-Q540 PolarHBondContact O-N 3.14Å
539L94.9Very high93.8Very high1 Ų139.6 Ų39.61%0.00525%0.251CS..  trans-77.2123.5175.8176.962.3000108.8Y533 C550 N551 P569 P571 A574Y533-L539 HydrophobicContact CD2-CD1 3.92Å; Y533-L539 HydrophobicContact CG-CD1 4.45Å; L539-C550 WeakPolarHBondContact CD2-O 3.35Å; L539-C550 HydrophobicContact CG-CB 4.5Å; L539-C550 CarbonylContact O-C 3.17Å; L539-C550 WeakPolarHBondContact O-CA 3.19Å; L539-C550 PolarHBondContact O-N 3.44Å; L539-N551 PolarHBondContact N-OD1 2.66Å; L539-P569 HydrophobicContact CD2-CB 3.92Å; L539-P569 HydrophobicContact CD2-CG 4.19Å; L539-P569 VanDerWaalsContact CD2-O 3.28Å; L539-P569 WeakPolarHBondContact CD2-O 3.44Å; L539-P571 HydrophobicContact CB-CB 4.08Å; L539-P571 HydrophobicContact CB-CG 4.08Å; L539-P571 HydrophobicContact CD2-CG 4.26Å; L539-A574 HydrophobicContact CD1-CB 3.96Å; L539-A574 HydrophobicContact CD2-CB 3.96Å
540Q96.2Very high93.7Very high35 Ų3539.6 Ų39.616%0.16425%0.251CS..EExtended strand (participates in β ladder)trans-121.6133.6173.4-56.5-179.324.400108.9Y533 S534 S536 G538 P547 F548 Q549Y533-Q540 CarbonylContact C-O 3.46Å; Y533-Q540 WeakPolarHBondContact CA-O 3.32Å; Y533-Q540 WeakPolarHBondContact CB-O 3.39Å; S534-Q540 PolarHBondContact N-O 3.16Å; S534-Q540 PolarHBondContact O-N 3.12Å; S536-Q540 PolarHBondContact O-NE2 2.78Å; G538-Q540 PolarHBondContact O-N 3.14Å; Q540-P547 HydrophobicContact CB-CB 4.49Å; Q540-P547 VanDerWaalsContact OE1-CB 3.25Å; Q540-F548 CarbonylContact C-O 3.51Å; Q540-F548 VanDerWaalsContact CA-O 3.24Å; Q540-F548 WeakPolarHBondContact CA-O 3.48Å; Q540-Q549 VanDerWaalsContact CD-NE2 3.29Å
541V96.4Very high93.3Very high0 Ų043.4 Ų43.40%027%0.271CS..EExtended strand (participates in β ladder)trans-98.2128.6169.7-175.80000107.4I506 H531 I543 F548 C550 I566I506-V541 HydrophobicContact CD1-CG1 4.08Å; I506-V541 HydrophobicContact CD1-CG2 3.91Å; I506-V541 HydrophobicContact CG1-CG1 3.94Å; H531-V541 HydrophobicContact CB-CG1 3.84Å; V541-I543 HydrophobicContact CG1-CD1 3.92Å; V541-I543 HydrophobicContact CG1-CG1 3.74Å; V541-F548 PolarHBondContact N-O 3.25Å; V541-F548 PolarHBondContact O-N 3.29Å; V541-C550 HydrophobicContact CG2-CB 3.87Å; V541-I566 HydrophobicContact CB-CD1 3.89Å; V541-I566 HydrophobicContact CG1-CD1 4.06Å; V541-I566 HydrophobicContact CG2-CD1 3.89Å
542I95.4Very high93Very high38 Ų3848.1 Ų48.120%0.19530%0.304CS..EExtended strand (participates in β ladder)trans-99.8117.6-178.6-57.7163.7000106.7Q532 K546 P547Q532-I542 HydrophobicContact CB-CB 3.99Å; Q532-I542 HydrophobicContact CB-CD1 4.25Å; Q532-I542 PolarHBondContact O-N 2.88Å; I542-K546 WeakPolarHBondContact CA-O 3.22Å; I542-P547 HydrophobicContact CG1-CB 4.48Å
543I93.9Very high92.9Very high0 Ų046.9 Ų46.90%031%0.312CS..EExtended strand (participates in β ladder)trans-128118.8-176.7-55.5-169.9000108W512 H531 V541 G545 K546 F548 I557 I562 I566W512-I543 HydrophobicContact CH2-CD1 3.72Å; W512-I543 HydrophobicContact CH2-CG2 4.09Å; W512-I543 HydrophobicContact CZ2-CD1 4.43Å; W512-I543 HydrophobicContact CZ2-CG2 4.07Å; H531-I543 HydrophobicContact CB-CG1 4.33Å; V541-I543 HydrophobicContact CG1-CD1 3.92Å; V541-I543 HydrophobicContact CG1-CG1 3.74Å; I543-G545 VanDerWaalsContact C-N 3.3Å; I543-G545 PolarHBondContact O-N 2.85Å; I543-K546 PolarHBondContact N-O 3.38Å; I543-K546 PolarHBondContact O-N 2.95Å; I543-K546 VanDerWaalsContact O-N 3.1Å; I543-F548 HydrophobicContact CB-CD2 4.15Å; I543-F548 HydrophobicContact CB-CE2 3.98Å; I543-F548 HydrophobicContact CG1-CD2 4.35Å; I543-I557 HydrophobicContact CB-CG2 4.37Å; I543-I557 HydrophobicContact CD1-CD1 3.8Å; I543-I557 HydrophobicContact CD1-CG1 3.87Å; I543-I557 HydrophobicContact CD1-CG2 4.08Å; I543-I557 HydrophobicContact CG2-CG2 4.07Å; I543-I562 HydrophobicContact CG2-CD1 3.47Å; I543-I562 VanDerWaalsContact CG2-CD1 3.47Å; I543-I562 HydrophobicContact CG2-CG2 4.34Å; I543-I566 HydrophobicContact CD1-CD1 4.25Å; I543-I566 HydrophobicContact CD1-CG2 4.3Å
544N90.2Very high92.8Very high54 Ų5448.3 Ų48.329%0.28932%0.324SS..THydrogen-bonded Turntrans51.150.3-175.5-169.429.4000112.1K546 T559 Q561 I562N544-K546 PolarHBondContact O-N 3.02Å; N544-T559 HydrophobicContact CB-CG2 4.39Å; N544-Q561 PolarHBondContact ND2-OE1 3.48Å; N544-I562 HydrophobicContact CB-CD1 3.6Å
545G90Very high92.9Very high68 Ų6847.5 Ų47.570%0.70132%0.318SS*.THydrogen-bonded Turntrans71.8-6.4-179.800000115.9I543I543-G545 VanDerWaalsContact C-N 3.3Å; I543-G545 PolarHBondContact O-N 2.85Å
546K94.7Very high93.1Very high103 Ų10353 Ų5345%0.44834%0.339SS..EExtended strand (participates in β ladder)trans-101.2127.3-178.9-174.6174.5173.7-174.10111.1I542 I543 N544 F548 Q558 T559I542-K546 WeakPolarHBondContact CA-O 3.22Å; I543-K546 PolarHBondContact N-O 3.38Å; I543-K546 PolarHBondContact O-N 2.95Å; I543-K546 VanDerWaalsContact O-N 3.1Å; N544-K546 PolarHBondContact O-N 3.02Å; K546-F548 HydrophobicContact CB-CE2 3.87Å; K546-F548 HydrophobicContact CB-CZ 4.28Å; K546-F548 HydrophobicContact CD-CE1 4.32Å; K546-F548 HydrophobicContact CD-CE2 4.15Å; K546-F548 HydrophobicContact CD-CZ 3.71Å; K546-F548 HydrophobicContact CG-CE2 3.92Å; K546-F548 HydrophobicContact CG-CZ 3.99Å; K546-F548 WeakPolarHBondContact O-CD2 3.27Å; K546-F548 VanDerWaalsContact O-CE2 3.32Å; K546-F548 WeakPolarHBondContact O-CE2 3.4Å; K546-Q558 PolarHBondContact NZ-O 2.97Å; K546-T559 HydrophobicContact CB-CG2 4.39Å; K546-T559 HydrophobicContact CD-CG2 4.39Å
547P95.5Very high93.4Very high73 Ų7349.8 Ų49.847%0.47432%0.316SS..EExtended strand (participates in β ladder)trans-76.6138.6174.129.6-32.6000111.8Q540 I542Q540-P547 HydrophobicContact CB-CB 4.49Å; Q540-P547 VanDerWaalsContact OE1-CB 3.25Å; I542-P547 HydrophobicContact CG1-CB 4.48Å
548F96.2Very high93.9Very high21 Ų2150.2 Ų50.29%0.09230%0.298CS..EExtended strand (participates in β ladder)trans-124.6125.8173.5-64.5-92.4000109.2Q540 V541 I543 K546 C550 I557 T559Q540-F548 CarbonylContact C-O 3.51Å; Q540-F548 VanDerWaalsContact CA-O 3.24Å; Q540-F548 WeakPolarHBondContact CA-O 3.48Å; V541-F548 PolarHBondContact N-O 3.25Å; V541-F548 PolarHBondContact O-N 3.29Å; I543-F548 HydrophobicContact CB-CD2 4.15Å; I543-F548 HydrophobicContact CB-CE2 3.98Å; I543-F548 HydrophobicContact CG1-CD2 4.35Å; K546-F548 HydrophobicContact CB-CE2 3.87Å; K546-F548 HydrophobicContact CB-CZ 4.28Å; K546-F548 HydrophobicContact CD-CE1 4.32Å; K546-F548 HydrophobicContact CD-CE2 4.15Å; K546-F548 HydrophobicContact CD-CZ 3.71Å; K546-F548 HydrophobicContact CG-CE2 3.92Å; K546-F548 HydrophobicContact CG-CZ 3.99Å; K546-F548 WeakPolarHBondContact O-CD2 3.27Å; K546-F548 VanDerWaalsContact O-CE2 3.32Å; K546-F548 WeakPolarHBondContact O-CE2 3.4Å; F548-C550 PolarHBondContact O-N 2.82Å; F548-I557 HydrophobicContact CB-CD1 3.85Å; F548-I557 HydrophobicContact CD1-CD1 3.72Å; F548-I557 HydrophobicContact CD2-CD1 3.87Å; F548-I557 HydrophobicContact CE1-CD1 4.21Å; F548-I557 HydrophobicContact CE1-CG2 4.37Å; F548-I557 HydrophobicContact CE2-CD1 4.34Å; F548-I557 HydrophobicContact CE2-CG2 4.04Å; F548-I557 HydrophobicContact CG-CD1 3.53Å; F548-I557 HydrophobicContact CZ-CD1 4.49Å; F548-I557 HydrophobicContact CZ-CG2 3.91Å; F548-T559 HydrophobicContact CE2-CG2 4.04Å; F548-T559 HydrophobicContact CZ-CG2 3.76Å
549Q95.2Very high94.1Very high99 Ų9949.9 Ų49.946%0.46329%0.29SS..EExtended strand (participates in β ladder)trans-62.9131.1176.7-69.4-64.5-25.700110.2Q540Q540-Q549 VanDerWaalsContact CD-NE2 3.29Å
550C94.4Very high93.8Very high0 Ų060 Ų600%033%0.334CS..  trans-141.456.4-174.7-133.30000112.1L539 V541 F548 C568L539-C550 WeakPolarHBondContact CD2-O 3.35Å; L539-C550 HydrophobicContact CG-CB 4.5Å; L539-C550 CarbonylContact O-C 3.17Å; L539-C550 WeakPolarHBondContact O-CA 3.19Å; L539-C550 PolarHBondContact O-N 3.44Å; V541-C550 HydrophobicContact CG2-CB 3.87Å; F548-C550 PolarHBondContact O-N 2.82Å; C550-C568 WeakPolarHBondContact CA-SG 3.13Å; C550-C568 HydrophobicContact CB-CB 3.83Å; C550-C568 WeakPolarHBondContact CB-SG 3.37Å; C550-C568 WeakPolarHBondContact SG-CA 3.26Å; C550-C568 WeakPolarHBondContact SG-CB 3.47Å; C550-C568 CovalentContact SG-SG 2.05Å; C550-C568 PolarHBondContact SG-SG 2.91Å
551N87Confident93.7Very high80 Ų8061.8 Ų61.843%0.42834%0.343SS..SBendtrans-79-29.2-176.8-65.3-45.8000113.3L539 P571L539-N551 PolarHBondContact N-OD1 2.66Å; N551-P571 VanDerWaalsContact O-CG 3.26Å; N551-P571 WeakPolarHBondContact O-CG 3.4Å
552S90.3Very high93.5Very high99 Ų9961.9 Ų61.969%0.69234%0.343SS*.SBendtrans-167163.9174.761.70000111.2V554S552-V554 PolarHBondContact O-N 3.01Å
553G92.9Very high93.6Very high50 Ų5064.1 Ų64.152%0.51535%0.353SS..SBendtrans69.8-127.2171.100000113.5C568G553-C568 PolarHBondContact O-N 2.73Å
554V95.3Very high93.6Very high62 Ų6264.6 Ų64.638%0.37636%0.358SS..EExtended strand (participates in β ladder)trans-122.6133.2-173.9178.90000109.2K509 S552 E565 I566K509-V554 HydrophobicContact CD-CB 4.45Å; K509-V554 HydrophobicContact CD-CG1 3.95Å; K509-V554 HydrophobicContact CD-CG2 3.59Å; S552-V554 PolarHBondContact O-N 3.01Å; V554-E565 HydrophobicContact CG1-CB 3.8Å; V554-E565 HydrophobicContact CG1-CG 4.34Å; V554-I566 CarbonylContact C-O 3.53Å; V554-I566 VanDerWaalsContact CA-O 3.27Å; V554-I566 WeakPolarHBondContact CA-O 3.23Å; V554-I566 WeakPolarHBondContact CG1-O 2.94Å
555A96Very high93.9Very high11 Ų1165.4 Ų65.49%0.09136%0.36CS..EExtended strand (participates in β ladder)trans-107.6129.3170.300000110.1I557 E565 I566A555-I557 HydrophobicContact CB-CD1 4.43Å; A555-E565 WeakPolarHBondContact O-CA 2.98Å; A555-I566 HydrophobicContact CB-CD1 4.27Å; A555-I566 HydrophobicContact CB-CG1 3.83Å; A555-I566 PolarHBondContact N-O 3.22Å; A555-I566 PolarHBondContact O-N 3.1Å
556K96.2Very high94.3Very high148 Ų14862.2 Ų62.264%0.64333%0.326SS*.EExtended strand (participates in β ladder)trans-80.1126.1173.4-172.2173.7-177.91760109.5
557I96Very high94.3Very high0 Ų060.9 Ų60.90%032%0.323CS..EExtended strand (participates in β ladder)trans-104.5120.9-178.7-52.3-54.3000108.7W512 I543 F548 A555 I562 Q563 G564 I566W512-I557 HydrophobicContact CH2-CB 4.21Å; W512-I557 HydrophobicContact CH2-CG1 4.16Å; W512-I557 HydrophobicContact CH2-CG2 3.96Å; W512-I557 HydrophobicContact CZ3-CB 4.12Å; W512-I557 HydrophobicContact CZ3-CG1 4.04Å; W512-I557 HydrophobicContact CZ3-CG2 4.35Å; I543-I557 HydrophobicContact CB-CG2 4.37Å; I543-I557 HydrophobicContact CD1-CD1 3.8Å; I543-I557 HydrophobicContact CD1-CG1 3.87Å; I543-I557 HydrophobicContact CD1-CG2 4.08Å; I543-I557 HydrophobicContact CG2-CG2 4.07Å; F548-I557 HydrophobicContact CB-CD1 3.85Å; F548-I557 HydrophobicContact CD1-CD1 3.72Å; F548-I557 HydrophobicContact CD2-CD1 3.87Å; F548-I557 HydrophobicContact CE1-CD1 4.21Å; F548-I557 HydrophobicContact CE1-CG2 4.37Å; F548-I557 HydrophobicContact CE2-CD1 4.34Å; F548-I557 HydrophobicContact CE2-CG2 4.04Å; F548-I557 HydrophobicContact CG-CD1 3.53Å; F548-I557 HydrophobicContact CZ-CD1 4.49Å; F548-I557 HydrophobicContact CZ-CG2 3.91Å; A555-I557 HydrophobicContact CB-CD1 4.43Å; I557-I562 HydrophobicContact CG2-CG2 3.91Å; I557-Q563 WeakPolarHBondContact O-CA 3.38Å; I557-G564 WeakPolarHBondContact CA-O 3.34Å; I557-G564 PolarHBondContact N-O 2.87Å; I557-G564 PolarHBondContact O-N 2.89Å; I557-I566 HydrophobicContact CD1-CD1 3.9Å; I557-I566 HydrophobicContact CD1-CG1 3.94Å; I557-I566 HydrophobicContact CG1-CD1 4.4Å; I557-I566 HydrophobicContact CG1-CG1 4.08Å; I557-I566 HydrophobicContact CG1-CG2 3.92Å
558Q95.1Very high94.3Very high85 Ų8558.1 Ų58.140%0.39731%0.306SS..EExtended strand (participates in β ladder)trans-141.3112.8173.4-169.570.65700109.3K546 I562K546-Q558 PolarHBondContact NZ-O 2.97Å; Q558-I562 WeakPolarHBondContact CA-O 3.01Å
559T93.2Very high94.1Very high20 Ų2058.3 Ų58.312%0.12331%0.309CS..  trans-122.3-176.5166.777.40000108.9N544 K546 F548 Q561 I562N544-T559 HydrophobicContact CB-CG2 4.39Å; K546-T559 HydrophobicContact CB-CG2 4.39Å; K546-T559 HydrophobicContact CD-CG2 4.39Å; F548-T559 HydrophobicContact CE2-CG2 4.04Å; F548-T559 HydrophobicContact CZ-CG2 3.76Å; T559-Q561 PolarHBondContact O-N 2.69Å; T559-Q561 PolarHBondContact OG1-N 2.84Å; T559-I562 PolarHBondContact N-O 3.02Å; T559-I562 WeakPolarHBondContact OG1-CB 3.49Å; T559-I562 PolarHBondContact OG1-N 2.82Å
560K90.4Very high93.9Very high213 Ų21357.6 Ų57.693%0.92631%0.308SS*.SBendtrans-63.9-30.7172.2-71.1-174.4176.9-177.90112.4
561Q92.3Very high93.7Very high74 Ų7459.3 Ų59.335%0.34632%0.32SS..SBendtrans-112.1-11.8-171.5-68.6166.4-72.800112.8A514 E515 M516 N544 T559A514-Q561 CarbonylContact C-O 3.49Å; A514-Q561 VanDerWaalsContact CA-O 3.32Å; A514-Q561 WeakPolarHBondContact CA-O 3.45Å; E515-Q561 PolarHBondContact N-O 2.02Å; E515-Q561 WeakPolarHBondContact O-CB 3.41Å; E515-Q561 WeakPolarHBondContact O-CG 2.96Å; E515-Q561 PolarHBondContact O-NE2 3.34Å; M516-Q561 HydrophobicContact SD-CB 4.36Å; N544-Q561 PolarHBondContact ND2-OE1 3.48Å; T559-Q561 PolarHBondContact O-N 2.69Å; T559-Q561 PolarHBondContact OG1-N 2.84Å
562I94Very high93.7Very high2 Ų260.5 Ų60.51%0.0133%0.326CS..EExtended strand (participates in β ladder)trans-134.2133.9-171.4-58.6168.1000110.4A496 W512 R513 A514 I543 N544 I557 Q558 T559A496-I562 HydrophobicContact CB-CD1 3.35Å; A496-I562 HydrophobicContact CB-CG1 4.03Å; W512-I562 HydrophobicContact CH2-CG2 3.63Å; W512-I562 HydrophobicContact CZ2-CG2 3.47Å; W512-I562 VanDerWaalsContact CZ2-CG2 3.47Å; W512-I562 HydrophobicContact CZ3-CG2 4.22Å; R513-I562 VanDerWaalsContact O-CA 3.27Å; R513-I562 WeakPolarHBondContact O-CA 3.29Å; A514-I562 HydrophobicContact CB-CG1 4.43Å; I543-I562 HydrophobicContact CG2-CD1 3.47Å; I543-I562 VanDerWaalsContact CG2-CD1 3.47Å; I543-I562 HydrophobicContact CG2-CG2 4.34Å; N544-I562 HydrophobicContact CB-CD1 3.6Å; I557-I562 HydrophobicContact CG2-CG2 3.91Å; Q558-I562 WeakPolarHBondContact CA-O 3.01Å; T559-I562 PolarHBondContact N-O 3.02Å; T559-I562 WeakPolarHBondContact OG1-CB 3.49Å; T559-I562 PolarHBondContact OG1-N 2.82Å
563Q95.7Very high93.5Very high85 Ų8559.9 Ų59.940%0.39731%0.314SS..EExtended strand (participates in β ladder)trans-136127.6171.8-178.3177.437.300109.8R513 I557R513-Q563 HydrophobicContact CB-CB 4.29Å; R513-Q563 WeakPolarHBondContact CB-O 3.26Å; R513-Q563 PolarHBondContact N-O 2.02Å; R513-Q563 PolarHBondContact O-N 2.81Å; I557-Q563 WeakPolarHBondContact O-CA 3.38Å
564G95.8Very high93.3Very high10 Ų1057.6 Ų57.610%0.10329%0.291CS..EExtended strand (participates in β ladder)trans175.4-171.2176.800000112.4I557I557-G564 WeakPolarHBondContact CA-O 3.34Å; I557-G564 PolarHBondContact N-O 2.87Å; I557-G564 PolarHBondContact O-N 2.89Å
565E96.5Very high92.9Very high71 Ų7155.9 Ų55.933%0.33228%0.281SS..EExtended strand (participates in β ladder)trans-129.2145.1172.3-60.1-173.6127.400109.4H508 K509 V554 A555H508-E565 WeakPolarHBondContact CA-O 3.32Å; K509-E565 HydrophobicContact CB-CB 4.04Å; K509-E565 PolarHBondContact N-O 2.8Å; V554-E565 HydrophobicContact CG1-CB 3.8Å; V554-E565 HydrophobicContact CG1-CG 4.34Å; A555-E565 WeakPolarHBondContact O-CA 2.98Å
566I96.4Very high91.8Very high0 Ų063.6 Ų63.60%031%0.308CS..EExtended strand (participates in β ladder)trans-119.1147.3175.263170.6000110.5I506 I507 W512 V541 I543 V554 A555 I557I506-I566 HydrophobicContact CG2-CB 3.6Å; I506-I566 HydrophobicContact CG2-CD1 3.93Å; I506-I566 HydrophobicContact CG2-CG1 4.35Å; I506-I566 HydrophobicContact CG2-CG2 3.57Å; I507-I566 CarbonylContact O-C 3.53Å; I507-I566 VanDerWaalsContact O-CA 3.32Å; I507-I566 WeakPolarHBondContact O-CA 3.4Å; W512-I566 HydrophobicContact CH2-CG2 4.15Å; W512-I566 HydrophobicContact CZ3-CG2 3.74Å; V541-I566 HydrophobicContact CB-CD1 3.89Å; V541-I566 HydrophobicContact CG1-CD1 4.06Å; V541-I566 HydrophobicContact CG2-CD1 3.89Å; I543-I566 HydrophobicContact CD1-CD1 4.25Å; I543-I566 HydrophobicContact CD1-CG2 4.3Å; V554-I566 CarbonylContact C-O 3.53Å; V554-I566 VanDerWaalsContact CA-O 3.27Å; V554-I566 WeakPolarHBondContact CA-O 3.23Å; V554-I566 WeakPolarHBondContact CG1-O 2.94Å; A555-I566 HydrophobicContact CB-CD1 4.27Å; A555-I566 HydrophobicContact CB-CG1 3.83Å; A555-I566 PolarHBondContact N-O 3.22Å; A555-I566 PolarHBondContact O-N 3.1Å; I557-I566 HydrophobicContact CD1-CD1 3.9Å; I557-I566 HydrophobicContact CD1-CG1 3.94Å; I557-I566 HydrophobicContact CG1-CD1 4.4Å; I557-I566 HydrophobicContact CG1-CG1 4.08Å; I557-I566 HydrophobicContact CG1-CG2 3.92Å
567I95.3Very high89.9Confident75 Ų7561.7 Ų61.739%0.38531%0.305SS..EExtended strand (participates in β ladder)trans-85.3122.5168-55.7-178.4000107.5I507 K509I507-I567 HydrophobicContact CB-CB 4.27Å; I507-I567 HydrophobicContact CG2-CD1 3.85Å; I507-I567 HydrophobicContact CG2-CG1 4.31Å; I507-I567 PolarHBondContact O-N 3.16Å; K509-I567 HydrophobicContact CB-CG1 4.07Å
568C95.3Very high87.6Confident16 Ų1667.9 Ų67.911%0.10833%0.328CS..PPolyproline II helixtrans-69.5127.2-175.5-69.20000112.1C550 G553C550-C568 WeakPolarHBondContact CA-SG 3.13Å; C550-C568 HydrophobicContact CB-CB 3.83Å; C550-C568 WeakPolarHBondContact CB-SG 3.37Å; C550-C568 WeakPolarHBondContact SG-CA 3.26Å; C550-C568 WeakPolarHBondContact SG-CB 3.47Å; C550-C568 CovalentContact SG-SG 2.05Å; C550-C568 PolarHBondContact SG-SG 2.91Å; G553-C568 PolarHBondContact O-N 2.73Å
569P93.4Very high84.8Confident24 Ų2473.2 Ų73.216%0.15634%0.344CS..PPolyproline II helixtrans-60.4153.1174.1-19.430000111.2M504 I506 L539 P571 A574M504-P569 HydrophobicContact SD-CB 4.07Å; M504-P569 HydrophobicContact SD-CG 3.72Å; I506-P569 HydrophobicContact CD1-CG 3.6Å; L539-P569 HydrophobicContact CD2-CB 3.92Å; L539-P569 HydrophobicContact CD2-CG 4.19Å; L539-P569 VanDerWaalsContact CD2-O 3.28Å; L539-P569 WeakPolarHBondContact CD2-O 3.44Å; P569-P571 WeakPolarHBondContact O-CD 3.45Å; P569-A574 HydrophobicContact CB-CB 4.5Å
570N89.7Confident82.1Confident84 Ų8482.8 Ų82.845%0.44938%0.378SS..PPolyproline II helixtrans-64.5117.3173.3-175.6-31.1000110.2N572 I573 A574N570-N572 PolarHBondContact O-N 2.86Å; N570-N572 WeakPolarHBondContact OD1-CB 3.35Å; N570-N572 PolarHBondContact OD1-N 3.13Å; N570-I573 HydrophobicContact CB-CB 4.34Å; N570-I573 HydrophobicContact CB-CD1 4.02Å; N570-I573 HydrophobicContact CB-CG1 4.07Å; N570-I573 PolarHBondContact O-N 3.19Å; N570-A574 PolarHBondContact O-N 3.39Å
571P91.6Very high79.4Confident37 Ų3776.3 Ų76.324%0.2436%0.36CS..Hα-helixtrans-60-31.8-177.4-25.635.7000113.6L539 N551 P569 I573 C575L539-P571 HydrophobicContact CB-CB 4.08Å; L539-P571 HydrophobicContact CB-CG 4.08Å; L539-P571 HydrophobicContact CD2-CG 4.26Å; N551-P571 VanDerWaalsContact O-CG 3.26Å; N551-P571 WeakPolarHBondContact O-CG 3.4Å; P569-P571 WeakPolarHBondContact O-CD 3.45Å; P571-I573 PolarHBondContact O-N 2.89Å; P571-C575 VanDerWaalsContact O-CB 3.23Å; P571-C575 WeakPolarHBondContact O-CB 3.28Å; P571-C575 PolarHBondContact O-N 2.89Å
572N86.3Confident76.7Confident105 Ų10579.1 Ų79.156%0.56138%0.376SS*.Hα-helixtrans-68.6-24.8178.8-68.3-44.2000112.6N570 R576N570-N572 PolarHBondContact O-N 2.86Å; N570-N572 WeakPolarHBondContact OD1-CB 3.35Å; N570-N572 PolarHBondContact OD1-N 3.13Å; N572-R576 WeakPolarHBondContact O-CB 3.46Å; N572-R576 VanDerWaalsContact O-CD 3.32Å; N572-R576 WeakPolarHBondContact O-CD 3.44Å; N572-R576 WeakPolarHBondContact O-CG 3.16Å
573I85.1Confident73.8Confident86 Ų8688.2 Ų88.244%0.44142%0.415SS..Hα-helixtrans-88-49.9175.6-57.6-179.9000108.9N570 P571 C575N570-I573 HydrophobicContact CB-CB 4.34Å; N570-I573 HydrophobicContact CB-CD1 4.02Å; N570-I573 HydrophobicContact CB-CG1 4.07Å; N570-I573 PolarHBondContact O-N 3.19Å; P571-I573 PolarHBondContact O-N 2.89Å; I573-C575 PolarHBondContact O-N 3.49Å
574A88.7Confident70.6Confident2 Ų295.4 Ų95.42%0.01745%0.449CS..Hα-helixtrans-60.2-42.3-178.700000114M504 Y533 L539 P569 N570M504-A574 HydrophobicContact CE-CB 3.62Å; M504-A574 HydrophobicContact SD-CB 4.37Å; Y533-A574 WeakPolarHBondContact CE2-O 3.4Å; L539-A574 HydrophobicContact CD1-CB 3.96Å; L539-A574 HydrophobicContact CD2-CB 3.96Å; P569-A574 HydrophobicContact CB-CB 4.5Å; N570-A574 PolarHBondContact O-N 3.39Å
575C88.5Confident69.4Low26 Ų2699.7 Ų99.718%0.17647%0.466CS..THydrogen-bonded Turntrans-100.9-0.8-171.1-62.10000114.5C535 P571 I573 N577 R578C535-C575 HydrophobicContact CB-CB 3.7Å; C535-C575 WeakPolarHBondContact CB-SG 3.16Å; C535-C575 WeakPolarHBondContact SG-CA 3.46Å; C535-C575 WeakPolarHBondContact SG-CB 3.36Å; C535-C575 CovalentContact SG-SG 2.03Å; C535-C575 PolarHBondContact SG-SG 3.41Å; P571-C575 VanDerWaalsContact O-CB 3.23Å; P571-C575 WeakPolarHBondContact O-CB 3.28Å; P571-C575 PolarHBondContact O-N 2.89Å; I573-C575 PolarHBondContact O-N 3.49Å; C575-N577 VanDerWaalsContact C-N 3.26Å; C575-N577 PolarHBondContact O-N 2.85Å; C575-R578 PolarHBondContact O-N 3.39Å
576R73.3Confident67.9Low172 Ų172101.2 Ų101.265%0.64947%0.473SS*.THydrogen-bonded Turntrans-59.8-34.2-174.2-129176.5178.3177.5-1.4113.3N572 R578 R579N572-R576 WeakPolarHBondContact O-CB 3.46Å; N572-R576 VanDerWaalsContact O-CD 3.32Å; N572-R576 WeakPolarHBondContact O-CD 3.44Å; N572-R576 WeakPolarHBondContact O-CG 3.16Å; R576-R578 VanDerWaalsContact C-N 3.29Å; R576-R578 PolarHBondContact O-N 3.39Å; R576-R579 PolarHBondContact O-N 3.3Å
577N55.4Low66.3Low109 Ų109106.8 Ų106.858%0.58350%0.499SS*.THydrogen-bonded Turntrans-66.2-24.6-174.9-74-13.7000113.9C575C575-N577 VanDerWaalsContact C-N 3.26Å; C575-N577 PolarHBondContact O-N 2.85Å
578R47.1Very low64.6Low130 Ų130108.6 Ų108.649%0.49151%0.506SS..Hα-helixtrans-82.8-20.4177.1-81.4-165.4179.4-165.30.9114.7C575 R576 R580 S581C575-R578 PolarHBondContact O-N 3.39Å; R576-R578 VanDerWaalsContact C-N 3.29Å; R576-R578 PolarHBondContact O-N 3.39Å; R578-R580 PolarHBondContact O-N 3.37Å; R578-S581 PolarHBondContact O-N 3.43Å; R578-S581 PolarHBondContact O-OG 3.06Å; R578-S581 VanDerWaalsContact O-OG 3.09Å
579R36.7Very low62.7Low196 Ų196114.4 Ų114.474%0.7453%0.531SS*.Hα-helixtrans-68.6-19.5179.9-76.8-170.3179.61771.8113.2R576R576-R579 PolarHBondContact O-N 3.3Å
580R36Very low60.7Low222 Ų222120.5 Ų120.584%0.83856%0.556SS**Hα-helixtrans-83.7-31.4173.6-78.4-173.4173.9-175.9-3.2113.3R578 I582 K583R578-R580 PolarHBondContact O-N 3.37Å; R580-I582 VanDerWaalsContact C-N 3.27Å; R580-I582 PolarHBondContact O-N 3.06Å; R580-K583 PolarHBondContact O-N 2.68Å
581S33.3Very low58.6Low77 Ų77123.1 Ų123.154%0.53856%0.564SS.*Hα-helixtrans-79.9-3.6-178.664.70000114.6R578R578-S581 PolarHBondContact O-N 3.43Å; R578-S581 PolarHBondContact O-OG 3.06Å; R578-S581 VanDerWaalsContact O-OG 3.09Å
582I36.6Very low56.1Low133 Ų133129.7 Ų129.768%0.68259%0.589SS**THydrogen-bonded Turntrans-102.6-0.6175.6-57.4169.9000110.6R580R580-I582 VanDerWaalsContact C-N 3.27Å; R580-I582 PolarHBondContact O-N 3.06Å
583K32.8Very low53.6Low193 Ų193131.8 Ų131.884%0.83959%0.591SS**  trans-115.318.7177.4-78.7-163.1174-167.30113.8R580R580-K583 PolarHBondContact O-N 2.68Å
584Q29Very low50.7Low235 Ų235135.9 Ų135.9100%1.09861%0.605SS**  trans-115.80157.8-77.2-178.8-1500106.8

Retrieved 584 of 584 residues in 238 ms (Link to these results)

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