G4VI74_SCHMA Loading...

acetate--CoA ligase

AlphaFold DB , UniProt , Accession G4VI74, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 701 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
1M54.5Low86.6Confident147 Ų14775.7 Ų75.772%0.72441%0.409SS*.  0139.60-72178.7-17200108.3I3 V424 W550M1-I3 PolarHBondContact O-N 3.42Å; M1-V424 HydrophobicContact CE-CG2 3.81Å; M1-V424 HydrophobicContact SD-CG2 4.45Å; M1-W550 HydrophobicContact CE-CH2 4.17Å; M1-W550 HydrophobicContact CE-CZ3 4.35Å; M1-W550 HydrophobicContact SD-CH2 3.75Å; M1-W550 HydrophobicContact SD-CZ3 4.41Å
2S73.2Confident87.2Confident62 Ų6280.8 Ų80.843%0.43443%0.428SS..  trans-68.6109.6168.151.80000108.4P466S2-P466 WeakPolarHBondContact O-CD 3.38Å
3I89Confident87.6Confident105 Ų10579.3 Ų79.354%0.53843%0.429SS..  trans-74.4133.4167.3-65.3178.7000107.1M1 I463M1-I3 PolarHBondContact O-N 3.42Å; I3-I463 HydrophobicContact CB-CG2 4.47Å; I3-I463 HydrophobicContact CG2-CB 4.48Å; I3-I463 HydrophobicContact CG2-CG2 3.01Å
4V92.9Very high88.3Confident16 Ų1673.9 Ų73.910%0.09740%0.4CS..BIsolated β-bridgetrans-118.7117.8-178.6-177.70000109.9W427 Y431 M464V4-W427 HydrophobicContact CB-CH2 4.18Å; V4-W427 HydrophobicContact CG2-CH2 3.77Å; V4-W427 HydrophobicContact CG2-CZ3 4.21Å; V4-Y431 HydrophobicContact CG1-CE1 4.3Å; V4-Y431 HydrophobicContact CG1-CE2 3.84Å; V4-Y431 VanDerWaalsContact CG1-OH 3.29Å; V4-Y431 WeakPolarHBondContact CG1-OH 3.49Å; V4-Y431 HydrophobicContact CG2-CE1 4.28Å; V4-M464 HydrophobicContact CB-CB 4.39Å; V4-M464 HydrophobicContact CB-CE 3.82Å; V4-M464 HydrophobicContact CG1-CE 3.39Å; V4-M464 PolarHBondContact N-O 2.91Å; V4-M464 PolarHBondContact O-N 2.89Å
5S93.4Very high88.9Confident79 Ų7972.9 Ų72.955%0.55239%0.391SS*.PPolyproline II helixtrans-77.1150.1172.8-60.90000111S7S5-S7 PolarHBondContact O-N 3.44Å
6P91.1Very high89.4Confident21 Ų2168.6 Ų68.614%0.13637%0.369CS..PPolyproline II helixtrans-50.2139.2167-28.536.7000111.7P459 N462P6-P459 WeakPolarHBondContact CB-O 3.26Å; P6-N462 WeakPolarHBondContact CD-O 3.43Å; P6-N462 VanDerWaalsContact CG-O 3.28Å; P6-N462 WeakPolarHBondContact CG-O 3.33Å
7S91.2Very high89.9Confident42 Ų4270.5 Ų70.529%0.29437%0.373SS..PPolyproline II helixtrans-70.7151.4174.569.30000111S5 L9 I10 R11S5-S7 PolarHBondContact O-N 3.44Å; S7-L9 VanDerWaalsContact C-N 3.26Å; S7-L9 PolarHBondContact O-N 2.97Å; S7-I10 PolarHBondContact O-N 2.93Å; S7-I10 WeakPolarHBondContact OG-CG1 3.46Å; S7-I10 PolarHBondContact OG-N 3.32Å; S7-R11 WeakPolarHBondContact O-CB 3.48Å; S7-R11 PolarHBondContact O-N 3.45Å
8D91.6Very high90.2Very high97 Ų9768.7 Ų68.752%0.51937%0.367SS..Hα-helixtrans-56.4-41.9179.3-70.6-37.5000112.1I10 R11 E12D8-I10 PolarHBondContact O-N 3.47Å; D8-R11 PolarHBondContact O-N 2.98Å; D8-R11 IonicContact OD1-CZ 3.33Å; D8-R11 IonicContact OD1-NE 2.91Å; D8-R11 IonicContact OD1-NH2 2.83Å; D8-R11 PolarHBondContact OD1-NH2 3.05Å; D8-E12 WeakPolarHBondContact O-CB 3.42Å; D8-E12 VanDerWaalsContact O-CG 3.32Å; D8-E12 WeakPolarHBondContact O-CG 3.38Å; D8-E12 PolarHBondContact O-N 3.22Å
9L90.1Very high90.4Very high135 Ų13567.6 Ų67.671%0.70737%0.369SS*.Hα-helixtrans-60.4-43.2178.7-175.570.4000112.7S7 S13S7-L9 VanDerWaalsContact C-N 3.26Å; S7-L9 PolarHBondContact O-N 2.97Å; L9-S13 PolarHBondContact O-OG 3.07Å; L9-S13 VanDerWaalsContact O-OG 3.05Å
10I92Very high90.7Very high12 Ų1271 Ų716%0.06238%0.382CS..Hα-helixtrans-68.9-44.3177-67.9174.3000109.3S7 D8 E12 S13 A14 K413 K438 S440 P459S7-I10 PolarHBondContact O-N 2.93Å; S7-I10 WeakPolarHBondContact OG-CG1 3.46Å; S7-I10 PolarHBondContact OG-N 3.32Å; D8-I10 PolarHBondContact O-N 3.47Å; I10-E12 PolarHBondContact O-N 3.1Å; I10-S13 PolarHBondContact O-N 3.26Å; I10-S13 PolarHBondContact O-OG 3.21Å; I10-A14 VanDerWaalsContact O-CB 3.24Å; I10-A14 WeakPolarHBondContact O-CB 3.2Å; I10-A14 PolarHBondContact O-N 3.21Å; I10-K413 WeakPolarHBondContact CD1-O 3.48Å; I10-K438 WeakPolarHBondContact CD1-O 3.38Å; I10-S440 VanDerWaalsContact CD1-OG 3.31Å; I10-S440 WeakPolarHBondContact CD1-OG 3.5Å; I10-P459 HydrophobicContact CG2-CB 3.86Å; I10-P459 WeakPolarHBondContact CG2-O 3.21Å
11R92.9Very high91Very high117 Ų11771 Ų7144%0.44238%0.38SS..Hα-helixtrans-62.4-38.5-179-174.1174.561.7172-1.4113.5S7 D8 S13 K17S7-R11 WeakPolarHBondContact O-CB 3.48Å; S7-R11 PolarHBondContact O-N 3.45Å; D8-R11 PolarHBondContact O-N 2.98Å; D8-R11 IonicContact OD1-CZ 3.33Å; D8-R11 IonicContact OD1-NE 2.91Å; D8-R11 IonicContact OD1-NH2 2.83Å; D8-R11 PolarHBondContact OD1-NH2 3.05Å; R11-S13 VanDerWaalsContact C-N 3.33Å; R11-S13 PolarHBondContact O-N 3.43Å; R11-K17 WeakPolarHBondContact CD-O 3.39Å; R11-K17 HydrophobicContact CG-CB 4.31Å; R11-K17 WeakPolarHBondContact CG-O 3.44Å; R11-K17 WeakPolarHBondContact O-CG 3.29Å
12E93.8Very high93Very high136 Ų13664.2 Ų64.264%0.63635%0.346SS*.Hα-helixtrans-63.8-39.2-179.5-79.4174.9-17700112.6D8 I10 K17D8-E12 WeakPolarHBondContact O-CB 3.42Å; D8-E12 VanDerWaalsContact O-CG 3.32Å; D8-E12 WeakPolarHBondContact O-CG 3.38Å; D8-E12 PolarHBondContact O-N 3.22Å; I10-E12 PolarHBondContact O-N 3.1Å; E12-K17 PolarHBondContact O-NZ 3.35Å
13S92.9Very high94Very high62 Ų6267.3 Ų67.343%0.43435%0.352SS..Hα-helixtrans-91.6-18.6-17853.20000114.2L9 I10 R11 H328L9-S13 PolarHBondContact O-OG 3.07Å; L9-S13 VanDerWaalsContact O-OG 3.05Å; I10-S13 PolarHBondContact O-N 3.26Å; I10-S13 PolarHBondContact O-OG 3.21Å; R11-S13 VanDerWaalsContact C-N 3.33Å; R11-S13 PolarHBondContact O-N 3.43Å; S13-H328 PolarHBondContact O-CE1 2.58Å; S13-H328 PolarHBondContact O-NE2 2.79Å; S13-H328 VanDerWaalsContact O-NE2 3.14Å
14A97Very high94.4Very high3 Ų366.7 Ų66.73%0.02535%0.349CS..  trans-63.1147.7-173.700000114.6I10 V16 K17 D326I10-A14 VanDerWaalsContact O-CB 3.24Å; I10-A14 WeakPolarHBondContact O-CB 3.2Å; I10-A14 PolarHBondContact O-N 3.21Å; A14-V16 PolarHBondContact O-N 2.99Å; A14-K17 WeakPolarHBondContact O-CE 3.32Å; A14-K17 VanDerWaalsContact O-CG 3.27Å; A14-K17 WeakPolarHBondContact O-CG 3.5Å; A14-D326 VanDerWaalsContact CA-OD1 3.24Å; A14-D326 WeakPolarHBondContact CA-OD1 3.32Å
15H97.7Very high94.6Very high59 Ų5967.3 Ų67.327%0.27335%0.352SS..SBendtrans-66.9-22.9172.3-65.2-60.9000113.5F322 Y323 D326 Y327 H328H15-F322 HydrophobicContact CB-CE1 4.24Å; H15-F322 AromaticContact CD2-CE1 3.55Å; H15-F322 AromaticContact CD2-CZ 3.67Å; H15-F322 AromaticContact CE1-CE1 3.86Å; H15-F322 AromaticContact CE1-CZ 3.28Å; H15-F322 WeakPolarHBondContact CE1-CZ 3.42Å; H15-F322 AromaticContact CG-CE1 3.57Å; H15-F322 AromaticContact CG-CZ 3.81Å; H15-F322 AromaticContact ND1-CE1 3.74Å; H15-F322 AromaticContact ND1-CZ 3.56Å; H15-F322 AromaticContact NE2-CE1 3.73Å; H15-F322 AromaticContact NE2-CE2 3.77Å; H15-F322 AromaticContact NE2-CZ 3.31Å; H15-F322 VanDerWaalsContact NE2-CZ 3.31Å; H15-F322 WeakPolarHBondContact NE2-CZ 3.39Å; H15-Y323 HydrophobicContact CB-CD1 4.1Å; H15-Y323 HydrophobicContact CB-CE1 3.97Å; H15-D326 IonicContact CD2-OD1 2.77Å; H15-D326 PolarHBondContact CD2-OD1 2.85Å; H15-D326 IonicContact CG-OD1 2.72Å; H15-D326 PolarHBondContact N-OD1 2.84Å; H15-Y327 PolarHBondContact NE2-O 3.14Å; H15-H328 AromaticContact CE1-CE1 3.97Å; H15-H328 AromaticContact CE1-NE2 3.63Å; H15-H328 AromaticContact NE2-CE1 3.53Å; H15-H328 AromaticContact NE2-ND1 3.93Å; H15-H328 AromaticContact NE2-NE2 3.64Å
16V97.8Very high94.7Very high5 Ų564.4 Ų64.43%0.0333%0.331CS..SBendtrans-134.3114.7173.8-173.70000107.9A14 E21 H22 L25 Y323 L458 G460 A461 F474A14-V16 PolarHBondContact O-N 2.99Å; V16-E21 WeakPolarHBondContact CA-OE2 3.49Å; V16-E21 HydrophobicContact CG1-CB 3.93Å; V16-E21 HydrophobicContact CG1-CG 3.96Å; V16-H22 HydrophobicContact CG1-CB 3.92Å; V16-L25 HydrophobicContact CG2-CD1 3.75Å; V16-Y323 HydrophobicContact CG2-CD1 3.85Å; V16-Y323 HydrophobicContact CG2-CE1 3.93Å; V16-L458 HydrophobicContact CB-CD1 4.06Å; V16-L458 HydrophobicContact CG1-CD1 4.09Å; V16-L458 HydrophobicContact CG2-CD1 4.02Å; V16-G460 CarbonylContact O-C 3.39Å; V16-A461 HydrophobicContact CB-CB 4.38Å; V16-A461 HydrophobicContact CG1-CB 3.84Å; V16-F474 HydrophobicContact CG2-CZ 4.19Å
17K96.6Very high95Very high100 Ų10067 Ų6744%0.43534%0.344SS..  trans-103.4-7.9-162.4-54.5-169.2-177.2-160.50114.1R11 E12 A14 E21 G460R11-K17 WeakPolarHBondContact CD-O 3.39Å; R11-K17 HydrophobicContact CG-CB 4.31Å; R11-K17 WeakPolarHBondContact CG-O 3.44Å; R11-K17 WeakPolarHBondContact O-CG 3.29Å; E12-K17 PolarHBondContact O-NZ 3.35Å; A14-K17 WeakPolarHBondContact O-CE 3.32Å; A14-K17 VanDerWaalsContact O-CG 3.27Å; A14-K17 WeakPolarHBondContact O-CG 3.5Å; K17-E21 PolarHBondContact N-OE2 3.41Å; K17-G460 CarbonylContact C-O 3.57Å
18S95.7Very high95.2Very high38 Ų3870.1 Ų70.127%0.26635%0.352SS..SBendtrans-154.5161.9179.390.80000112.7E20 E21 H22 A461S18-E20 WeakPolarHBondContact CB-OE2 3.49Å; S18-E20 PolarHBondContact O-N 3.01Å; S18-E20 PolarHBondContact OG-N 3.49Å; S18-E20 PolarHBondContact OG-OE2 3.32Å; S18-E21 PolarHBondContact O-N 3.44Å; S18-E21 PolarHBondContact OG-N 3.01Å; S18-H22 PolarHBondContact O-N 2.93Å; S18-A461 WeakPolarHBondContact O-CB 3.16Å
19A93.9Very high95.5Very high49 Ų4965.5 Ų65.541%0.40533%0.328SS..Hα-helixtrans-61-32.2175.600000112.1K23 A461A19-K23 WeakPolarHBondContact O-CB 3.37Å; A19-K23 PolarHBondContact O-N 2.81Å; A19-A461 PolarHBondContact N-O 3.08Å
20E96.1Very high95.8Very high135 Ų13561 Ų6163%0.63130%0.304SS*.Hα-helixtrans-67.9-42175.8-59.270.8-154.400111.7S18 K23 L24S18-E20 WeakPolarHBondContact CB-OE2 3.49Å; S18-E20 PolarHBondContact O-N 3.01Å; S18-E20 PolarHBondContact OG-N 3.49Å; S18-E20 PolarHBondContact OG-OE2 3.32Å; E20-K23 PolarHBondContact O-N 3.13Å; E20-L24 WeakPolarHBondContact O-CB 3.3Å; E20-L24 PolarHBondContact O-N 3.07Å
21E97.2Very high96Very high71 Ų7165 Ų6533%0.33233%0.332SS..Hα-helixtrans-66.4-42.6176.2-170.3179.6-17100111.5V16 K17 S18 L24 L25V16-E21 WeakPolarHBondContact CA-OE2 3.49Å; V16-E21 HydrophobicContact CG1-CB 3.93Å; V16-E21 HydrophobicContact CG1-CG 3.96Å; K17-E21 PolarHBondContact N-OE2 3.41Å; S18-E21 PolarHBondContact O-N 3.44Å; S18-E21 PolarHBondContact OG-N 3.01Å; E21-L24 PolarHBondContact O-N 3.4Å; E21-L25 PolarHBondContact O-N 3.32Å
22H96.8Very high96.2Very high5 Ų563.7 Ų63.72%0.02333%0.334CS..Hα-helixtrans-56.1-53.7172.3-177.1170.7000109.8V16 S18 L24 L25 S26 L458 A461 N462 F474V16-H22 HydrophobicContact CG1-CB 3.92Å; S18-H22 PolarHBondContact O-N 2.93Å; H22-L24 VanDerWaalsContact C-N 3.3Å; H22-L24 PolarHBondContact O-N 2.81Å; H22-L25 PolarHBondContact O-N 2.85Å; H22-L25 VanDerWaalsContact O-N 3.13Å; H22-S26 PolarHBondContact CD2-OG 2.94Å; H22-S26 VanDerWaalsContact CD2-OG 3.28Å; H22-S26 PolarHBondContact O-N 2.9Å; H22-S26 PolarHBondContact O-OG 2.78Å; H22-L458 HydrophobicContact CB-CD1 4.26Å; H22-A461 HydrophobicContact CB-CB 4.18Å; H22-N462 PolarHBondContact CE1-OD1 2.9Å; H22-N462 VanDerWaalsContact CE1-OD1 3.22Å; H22-N462 PolarHBondContact ND1-ND2 2.88Å; H22-N462 VanDerWaalsContact ND1-ND2 3.1Å; H22-N462 PolarHBondContact ND1-OD1 3.41Å; H22-F474 AromaticContact CD2-CE1 3.67Å
23K95.1Very high96.4Very high126 Ų12658.8 Ų58.855%0.54831%0.313SS..Hα-helixtrans-55.7-44.1179.2-176.5-179.7175.7-172.80112.2A19 E20 L25 S26 D27A19-K23 WeakPolarHBondContact O-CB 3.37Å; A19-K23 PolarHBondContact O-N 2.81Å; E20-K23 PolarHBondContact O-N 3.13Å; K23-L25 PolarHBondContact O-N 2.84Å; K23-S26 PolarHBondContact O-N 3.46Å; K23-D27 WeakPolarHBondContact O-CB 3.37Å; K23-D27 VanDerWaalsContact O-CG 3.23Å; K23-D27 PolarHBondContact O-N 3.06Å
24L96.8Very high96.6Very high93 Ų9359 Ų5949%0.48731%0.306SS..Hα-helixtrans-59.9-43178.2179.665.3000112.5E20 E21 H22 K28E20-L24 WeakPolarHBondContact O-CB 3.3Å; E20-L24 PolarHBondContact O-N 3.07Å; E21-L24 PolarHBondContact O-N 3.4Å; H22-L24 VanDerWaalsContact C-N 3.3Å; H22-L24 PolarHBondContact O-N 2.81Å; L24-K28 WeakPolarHBondContact O-CB 3.43Å; L24-K28 VanDerWaalsContact O-CG 3.3Å; L24-K28 WeakPolarHBondContact O-CG 3.36Å; L24-K28 PolarHBondContact O-N 2.83Å
25L97Very high96.7Very high29 Ų2964.8 Ų64.815%0.15233%0.333CS..Hα-helixtrans-68-42.1177-72.2171.9000111.8V16 E21 H22 K23 K28 A29 F474V16-L25 HydrophobicContact CG2-CD1 3.75Å; E21-L25 PolarHBondContact O-N 3.32Å; H22-L25 PolarHBondContact O-N 2.85Å; H22-L25 VanDerWaalsContact O-N 3.13Å; K23-L25 PolarHBondContact O-N 2.84Å; L25-K28 PolarHBondContact O-N 3.2Å; L25-A29 WeakPolarHBondContact O-CB 3.4Å; L25-A29 PolarHBondContact O-N 3.12Å; L25-F474 HydrophobicContact CB-CD1 3.81Å; L25-F474 HydrophobicContact CB-CE1 3.54Å; L25-F474 HydrophobicContact CB-CG 4.45Å; L25-F474 HydrophobicContact CB-CZ 3.95Å; L25-F474 HydrophobicContact CD1-CE1 4.06Å; L25-F474 HydrophobicContact CD1-CE2 4.2Å; L25-F474 HydrophobicContact CD1-CZ 3.64Å; L25-F474 HydrophobicContact CG-CE1 4.46Å; L25-F474 HydrophobicContact CG-CZ 4.44Å
26S96.2Very high96.7Very high17 Ų1763.1 Ų63.112%0.11933%0.325CS..Hα-helixtrans-61.8-45175.8-64.70000111.9H22 K23 A29 L30H22-S26 PolarHBondContact CD2-OG 2.94Å; H22-S26 VanDerWaalsContact CD2-OG 3.28Å; H22-S26 PolarHBondContact O-N 2.9Å; H22-S26 PolarHBondContact O-OG 2.78Å; K23-S26 PolarHBondContact O-N 3.46Å; S26-A29 PolarHBondContact O-N 3.31Å; S26-L30 WeakPolarHBondContact O-CB 3.38Å; S26-L30 WeakPolarHBondContact O-CG 3.36Å; S26-L30 PolarHBondContact O-N 3.24Å
27D95.8Very high96.7Very high75 Ų7562.9 Ų62.940%0.40132%0.324SS..Hα-helixtrans-63.6-43.5177.9-71.3-15.1000111.1K23 A29 L30 C31K23-D27 WeakPolarHBondContact O-CB 3.37Å; K23-D27 VanDerWaalsContact O-CG 3.23Å; K23-D27 PolarHBondContact O-N 3.06Å; D27-A29 VanDerWaalsContact C-N 3.34Å; D27-A29 PolarHBondContact O-N 3.4Å; D27-L30 PolarHBondContact O-N 3.36Å; D27-C31 VanDerWaalsContact O-CB 3.25Å; D27-C31 WeakPolarHBondContact O-CB 3.26Å; D27-C31 PolarHBondContact O-N 2.73Å; D27-C31 PolarHBondContact O-SG 3.27Å
28K96.9Very high96.8Very high109 Ų10959.2 Ų59.247%0.47431%0.309SS..Hα-helixtrans-58.7-45.3174.6-78.6176180179.40111.9L24 L25 N32 F36L24-K28 WeakPolarHBondContact O-CB 3.43Å; L24-K28 VanDerWaalsContact O-CG 3.3Å; L24-K28 WeakPolarHBondContact O-CG 3.36Å; L24-K28 PolarHBondContact O-N 2.83Å; L25-K28 PolarHBondContact O-N 3.2Å; K28-N32 PolarHBondContact O-N 2.9Å; K28-F36 HydrophobicContact CB-CD2 4.39Å
29A97.3Very high96.9Very high0 Ų059.4 Ų59.40%032%0.317CS..Hα-helixtrans-67.7-35.8-179.600000113L25 S26 D27 P33 F36 F474L25-A29 WeakPolarHBondContact O-CB 3.4Å; L25-A29 PolarHBondContact O-N 3.12Å; S26-A29 PolarHBondContact O-N 3.31Å; D27-A29 VanDerWaalsContact C-N 3.34Å; D27-A29 PolarHBondContact O-N 3.4Å; A29-P33 WeakPolarHBondContact O-CA 3.39Å; A29-P33 WeakPolarHBondContact O-CB 3.44Å; A29-F36 HydrophobicContact CB-CB 4.34Å; A29-F36 HydrophobicContact CB-CD1 3.59Å; A29-F36 HydrophobicContact CB-CD2 3.74Å; A29-F36 HydrophobicContact CB-CE1 3.69Å; A29-F36 HydrophobicContact CB-CE2 3.83Å; A29-F36 HydrophobicContact CB-CG 3.62Å; A29-F36 HydrophobicContact CB-CZ 3.8Å; A29-F474 HydrophobicContact CB-CB 3.99Å
30L95.9Very high97.1Very high40 Ų4058.2 Ų58.221%0.20930%0.302CS..Hα-helixtrans-77.6-36.4178.8-75.3172.6000113.5S26 D27 D477 K507S26-L30 WeakPolarHBondContact O-CB 3.38Å; S26-L30 WeakPolarHBondContact O-CG 3.36Å; S26-L30 PolarHBondContact O-N 3.24Å; D27-L30 PolarHBondContact O-N 3.36Å; L30-D477 HydrophobicContact CD2-CB 3.68Å; L30-K507 PolarHBondContact O-NZ 2.58Å
31C97.3Very high97.2Very high96 Ų9651.8 Ų51.865%0.64927%0.272SS*.Hα-helixtrans-76.3-43179.4-71.60000111.9D27 P33D27-C31 VanDerWaalsContact O-CB 3.25Å; D27-C31 WeakPolarHBondContact O-CB 3.26Å; D27-C31 PolarHBondContact O-N 2.73Å; D27-C31 PolarHBondContact O-SG 3.27Å; C31-P33 VanDerWaalsContact C-CD 3.46Å; C31-P33 WeakPolarHBondContact O-CD 3.24Å
32N97.1Very high97.3Very high90 Ų9052.6 Ų52.648%0.48128%0.277SS..SBendtrans-127.463.3-177.4-62.5-56.7000111.6K28 K34 E35 F36K28-N32 PolarHBondContact O-N 2.9Å; N32-K34 VanDerWaalsContact C-N 3.29Å; N32-K34 PolarHBondContact O-N 3.02Å; N32-E35 HydrophobicContact CB-CB 4.18Å; N32-E35 PolarHBondContact O-N 2.71Å; N32-F36 WeakPolarHBondContact O-CB 3.42Å; N32-F36 PolarHBondContact O-N 3.4Å
33P97.1Very high97.3Very high32 Ų3257.7 Ų57.721%0.20830%0.299CS..Hα-helixtrans-60.7-35.7-173.222.6-33.6000113.2A29 C31 W37 L56 W71A29-P33 WeakPolarHBondContact O-CA 3.39Å; A29-P33 WeakPolarHBondContact O-CB 3.44Å; C31-P33 VanDerWaalsContact C-CD 3.46Å; C31-P33 WeakPolarHBondContact O-CD 3.24Å; P33-W37 WeakPolarHBondContact O-CB 3.49Å; P33-W37 PolarHBondContact O-N 2.88Å; P33-L56 HydrophobicContact CG-CD2 4.49Å; P33-W71 HydrophobicContact CB-CH2 4.46Å
34K97.7Very high97.5Very high66 Ų6652.8 Ų52.829%0.28728%0.277SS..Hα-helixtrans-61.8-52.7177.1-69.9-173.6178.9-1670111.5N32 L38 F52 C55 L56N32-K34 VanDerWaalsContact C-N 3.29Å; N32-K34 PolarHBondContact O-N 3.02Å; K34-L38 WeakPolarHBondContact O-CB 3.45Å; K34-L38 PolarHBondContact O-N 3.11Å; K34-F52 HydrophobicContact CB-CE2 3.9Å; K34-F52 HydrophobicContact CB-CZ 4.02Å; K34-C55 HydrophobicContact CB-CB 4.31Å; K34-C55 HydrophobicContact CG-CB 4.3Å; K34-C55 PolarHBondContact O-SG 3.34Å; K34-C55 VanDerWaalsContact O-SG 3.39Å; K34-L56 WeakPolarHBondContact CE-O 3.38Å; K34-L56 HydrophobicContact CG-CB 3.93Å; K34-L56 PolarHBondContact NZ-O 3.08Å
35E97.8Very high97.6Very high125 Ų12551.6 Ų51.658%0.58427%0.269SS*.Hα-helixtrans-62.8-46.2-179.4-172.8-179.7177.600111.2N32 G39 F52N32-E35 HydrophobicContact CB-CB 4.18Å; N32-E35 PolarHBondContact O-N 2.71Å; E35-G39 PolarHBondContact O-N 2.97Å; E35-F52 HydrophobicContact CB-CE2 4.15Å
36F98.3Very high97.6Very high24 Ų2451 Ų5111%0.10527%0.265CS..Hα-helixtrans-58.3-57.3-179.8-174.4-91.2000111.6K28 A29 N32 G39 Y40 F474K28-F36 HydrophobicContact CB-CD2 4.39Å; A29-F36 HydrophobicContact CB-CB 4.34Å; A29-F36 HydrophobicContact CB-CD1 3.59Å; A29-F36 HydrophobicContact CB-CD2 3.74Å; A29-F36 HydrophobicContact CB-CE1 3.69Å; A29-F36 HydrophobicContact CB-CE2 3.83Å; A29-F36 HydrophobicContact CB-CG 3.62Å; A29-F36 HydrophobicContact CB-CZ 3.8Å; N32-F36 WeakPolarHBondContact O-CB 3.42Å; N32-F36 PolarHBondContact O-N 3.4Å; F36-G39 PolarHBondContact O-N 3.36Å; F36-Y40 HydrophobicContact CD1-CD2 4.12Å; F36-Y40 HydrophobicContact CD1-CE2 4.04Å; F36-Y40 HydrophobicContact CD2-CE2 4.35Å; F36-Y40 AromaticContact CE1-CD2 3.88Å; F36-Y40 HydrophobicContact CE1-CD2 3.88Å; F36-Y40 AromaticContact CE1-CE2 3.5Å; F36-Y40 HydrophobicContact CE1-CE2 3.5Å; F36-Y40 VanDerWaalsContact CE1-CE2 3.5Å; F36-Y40 AromaticContact CE2-CE2 3.86Å; F36-Y40 HydrophobicContact CE2-CE2 3.86Å; F36-Y40 HydrophobicContact CG-CE2 4.44Å; F36-Y40 HydrophobicContact CZ-CD2 4.25Å; F36-Y40 AromaticContact CZ-CE2 3.4Å; F36-Y40 HydrophobicContact CZ-CE2 3.4Å; F36-Y40 VanDerWaalsContact CZ-CE2 3.4Å; F36-Y40 VanDerWaalsContact O-CD2 3.31Å; F36-Y40 WeakPolarHBondContact O-CD2 3.45Å; F36-Y40 PolarHBondContact O-N 3.25Å; F36-F474 HydrophobicContact CE1-CB 3.81Å; F36-F474 HydrophobicContact CZ-CB 3.63Å; F36-F474 AromaticContact CZ-CD2 3.92Å; F36-F474 HydrophobicContact CZ-CD2 3.92Å; F36-F474 AromaticContact CZ-CG 3.96Å; F36-F474 HydrophobicContact CZ-CG 3.96Å
37W98.4Very high97.7Very high1 Ų155.1 Ų55.10%0.00428%0.282CS..Hα-helixtrans-72.4-31.9-175.9-70.7117.1000113.2P33 G39 Y40 A41 W71 F72 V315 Y316 T319 F473 F474 P510P33-W37 WeakPolarHBondContact O-CB 3.49Å; P33-W37 PolarHBondContact O-N 2.88Å; W37-G39 VanDerWaalsContact C-N 3.3Å; W37-Y40 PolarHBondContact O-N 3.12Å; W37-A41 WeakPolarHBondContact O-CB 3.24Å; W37-A41 PolarHBondContact O-N 2.95Å; W37-W71 HydrophobicContact CB-CE3 4.44Å; W37-W71 HydrophobicContact CB-CH2 4.43Å; W37-W71 HydrophobicContact CB-CZ3 3.78Å; W37-W71 AromaticContact CD1-CH2 3.44Å; W37-W71 VanDerWaalsContact CD1-CH2 3.44Å; W37-W71 AromaticContact CD1-CZ3 3.69Å; W37-W71 HydrophobicContact CG-CH2 4.13Å; W37-W71 AromaticContact CG-CZ3 3.96Å; W37-W71 HydrophobicContact CG-CZ3 3.96Å; W37-F72 HydrophobicContact CB-CZ 4.19Å; W37-V315 HydrophobicContact CE3-CG1 4.17Å; W37-Y316 AromaticContact CH2-CD2 3.49Å; W37-Y316 HydrophobicContact CH2-CD2 3.49Å; W37-Y316 VanDerWaalsContact CH2-CD2 3.49Å; W37-Y316 AromaticContact CH2-CE2 3.64Å; W37-Y316 HydrophobicContact CH2-CE2 3.64Å; W37-Y316 HydrophobicContact CZ2-CD2 4.03Å; W37-Y316 AromaticContact CZ2-CE2 3.93Å; W37-Y316 HydrophobicContact CZ2-CE2 3.93Å; W37-Y316 AromaticContact CZ3-CD2 3.98Å; W37-Y316 HydrophobicContact CZ3-CD2 3.98Å; W37-T319 HydrophobicContact CZ3-CG2 4.04Å; W37-F473 HydrophobicContact CH2-CE1 4.17Å; W37-F474 VanDerWaalsContact CZ2-O 3.28Å; W37-F474 WeakPolarHBondContact CZ2-O 3.41Å; W37-P510 HydrophobicContact CB-CG 4.09Å; W37-P510 HydrophobicContact CD2-CG 3.46Å; W37-P510 VanDerWaalsContact CD2-CG 3.46Å; W37-P510 HydrophobicContact CE3-CG 3.8Å; W37-P510 HydrophobicContact CG-CG 3.6Å; W37-P510 HydrophobicContact CZ2-CG 4.42Å; W37-P510 HydrophobicContact CZ3-CG 4.41Å
38L98.2Very high97.8Very high23 Ų2354.2 Ų54.212%0.1228%0.282CS..Hα-helixtrans-63.4-39.2171.6-171.965.1000111K34 Y40 A41 M42 P50 F52 F72K34-L38 WeakPolarHBondContact O-CB 3.45Å; K34-L38 PolarHBondContact O-N 3.11Å; L38-Y40 VanDerWaalsContact C-N 3.34Å; L38-Y40 PolarHBondContact O-N 3.27Å; L38-A41 WeakPolarHBondContact O-CB 3.44Å; L38-A41 PolarHBondContact O-N 2.86Å; L38-A41 VanDerWaalsContact O-N 3.13Å; L38-M42 HydrophobicContact CD1-CE 3.82Å; L38-M42 WeakPolarHBondContact O-CG 3.49Å; L38-M42 PolarHBondContact O-N 2.68Å; L38-P50 HydrophobicContact CD1-CB 4.33Å; L38-P50 HydrophobicContact CD1-CG 3.78Å; L38-F52 HydrophobicContact CD2-CB 4.15Å; L38-F52 HydrophobicContact CD2-CD2 3.93Å; L38-F72 HydrophobicContact CD1-CD1 4.31Å; L38-F72 HydrophobicContact CD1-CE1 4.35Å
39G98.2Very high97.9Very high42 Ų4252.9 Ų52.943%0.43328%0.284SS..Hα-helixtrans-57.8-42.4174.400000113.2E35 F36 W37E35-G39 PolarHBondContact O-N 2.97Å; F36-G39 PolarHBondContact O-N 3.36Å; W37-G39 VanDerWaalsContact C-N 3.3Å
40Y98Very high97.9Very high24 Ų2453.2 Ų53.29%0.09429%0.287CS..Hα-helixtrans-70.9-37.5172.7-75.1-82.9000112.7F36 W37 L38 M42 K43 F44 T319 Y323F36-Y40 HydrophobicContact CD1-CD2 4.12Å; F36-Y40 HydrophobicContact CD1-CE2 4.04Å; F36-Y40 HydrophobicContact CD2-CE2 4.35Å; F36-Y40 AromaticContact CE1-CD2 3.88Å; F36-Y40 HydrophobicContact CE1-CD2 3.88Å; F36-Y40 AromaticContact CE1-CE2 3.5Å; F36-Y40 HydrophobicContact CE1-CE2 3.5Å; F36-Y40 VanDerWaalsContact CE1-CE2 3.5Å; F36-Y40 AromaticContact CE2-CE2 3.86Å; F36-Y40 HydrophobicContact CE2-CE2 3.86Å; F36-Y40 HydrophobicContact CG-CE2 4.44Å; F36-Y40 HydrophobicContact CZ-CD2 4.25Å; F36-Y40 AromaticContact CZ-CE2 3.4Å; F36-Y40 HydrophobicContact CZ-CE2 3.4Å; F36-Y40 VanDerWaalsContact CZ-CE2 3.4Å; F36-Y40 VanDerWaalsContact O-CD2 3.31Å; F36-Y40 WeakPolarHBondContact O-CD2 3.45Å; F36-Y40 PolarHBondContact O-N 3.25Å; W37-Y40 PolarHBondContact O-N 3.12Å; L38-Y40 VanDerWaalsContact C-N 3.34Å; L38-Y40 PolarHBondContact O-N 3.27Å; Y40-M42 VanDerWaalsContact C-N 3.27Å; Y40-M42 PolarHBondContact O-N 3.38Å; Y40-K43 HydrophobicContact CD1-CD 4.14Å; Y40-K43 WeakPolarHBondContact O-CB 3.38Å; Y40-K43 PolarHBondContact O-N 3.03Å; Y40-K43 VanDerWaalsContact O-N 3.09Å; Y40-F44 WeakPolarHBondContact O-CD2 3.39Å; Y40-T319 HydrophobicContact CD1-CG2 3.81Å; Y40-T319 HydrophobicContact CE1-CG2 3.84Å; Y40-T319 HydrophobicContact CG-CG2 4.2Å; Y40-Y323 AromaticContact CE1-CE2 3.66Å; Y40-Y323 HydrophobicContact CE1-CE2 3.66Å; Y40-Y323 AromaticContact CZ-CE2 3.78Å; Y40-Y323 VanDerWaalsContact OH-CE2 3.3Å; Y40-Y323 WeakPolarHBondContact OH-CE2 3.47Å; Y40-Y323 PolarHBondContact OH-OH 2.65Å
41A98.5Very high98Very high0 Ų053.7 Ų53.70%029%0.293CS..Hα-helixtrans-58.3-40.1176.200000111.9W37 L38 K43 F44 W46 F72 V315W37-A41 WeakPolarHBondContact O-CB 3.24Å; W37-A41 PolarHBondContact O-N 2.95Å; L38-A41 WeakPolarHBondContact O-CB 3.44Å; L38-A41 PolarHBondContact O-N 2.86Å; L38-A41 VanDerWaalsContact O-N 3.13Å; A41-K43 PolarHBondContact O-N 2.86Å; A41-K43 VanDerWaalsContact O-N 3.15Å; A41-F44 PolarHBondContact O-N 2.86Å; A41-W46 HydrophobicContact CB-CZ2 4.05Å; A41-W46 PolarHBondContact O-NE1 3.29Å; A41-F72 HydrophobicContact CB-CD1 4.25Å; A41-F72 HydrophobicContact CB-CE1 3.7Å; A41-F72 HydrophobicContact CB-CE2 4.32Å; A41-F72 HydrophobicContact CB-CZ 3.74Å; A41-V315 HydrophobicContact CB-CG2 3.84Å
42M98.3Very high98.1Very high87 Ų8754.9 Ų54.943%0.42929%0.287SS..THydrogen-bonded Turntrans-68.5-7.7178.8-64.7-53.192.500114.3L38 Y40 P49 P50L38-M42 HydrophobicContact CD1-CE 3.82Å; L38-M42 WeakPolarHBondContact O-CG 3.49Å; L38-M42 PolarHBondContact O-N 2.68Å; Y40-M42 VanDerWaalsContact C-N 3.27Å; Y40-M42 PolarHBondContact O-N 3.38Å; M42-P49 HydrophobicContact CE-CB 4.26Å; M42-P49 HydrophobicContact SD-CB 4.13Å; M42-P50 HydrophobicContact CE-CG 3.82Å
43K97.5Very high98.1Very high113 Ų11353.2 Ų53.249%0.49129%0.292SS..THydrogen-bonded Turntrans-73.4-19.3170-60.3-176.6179.2-1780112.1Y40 A41 R86Y40-K43 HydrophobicContact CD1-CD 4.14Å; Y40-K43 WeakPolarHBondContact O-CB 3.38Å; Y40-K43 PolarHBondContact O-N 3.03Å; Y40-K43 VanDerWaalsContact O-N 3.09Å; A41-K43 PolarHBondContact O-N 2.86Å; A41-K43 VanDerWaalsContact O-N 3.15Å; K43-R86 PolarHBondContact O-NH2 2.93Å
44F98.5Very high98.1Very high22 Ų2256.8 Ų56.810%0.09630%0.304CS..SBendtrans-100.6162.2-179.1-60.9-80.1000111.4Y40 A41 W46 N82 M314 V315 A318 L354Y40-F44 WeakPolarHBondContact O-CD2 3.39Å; A41-F44 PolarHBondContact O-N 2.86Å; F44-W46 VanDerWaalsContact O-CD1 3.26Å; F44-N82 WeakPolarHBondContact CB-OD1 3.07Å; F44-N82 HydrophobicContact CD1-CB 4.36Å; F44-M314 HydrophobicContact CB-CE 3.75Å; F44-M314 HydrophobicContact CB-SD 4.34Å; F44-M314 HydrophobicContact CD1-CG 4.48Å; F44-M314 HydrophobicContact CD1-SD 4.38Å; F44-M314 HydrophobicContact CD2-CE 4.47Å; F44-M314 HydrophobicContact CG-CE 4.04Å; F44-M314 HydrophobicContact CG-SD 4.35Å; F44-V315 HydrophobicContact CD2-CG2 4.22Å; F44-A318 HydrophobicContact CE1-CB 3.99Å; F44-A318 HydrophobicContact CE2-CB 4.26Å; F44-A318 HydrophobicContact CZ-CB 3.37Å; F44-L354 HydrophobicContact CD1-CD2 4.27Å; F44-L354 HydrophobicContact CE1-CB 4.3Å; F44-L354 HydrophobicContact CE1-CD2 4.08Å
45H98.6Very high98.1Very high69 Ų6953.6 Ų53.632%0.31929%0.29SS..  trans-78.3132.9174.3-177.387.7000110.8T77 Y81 N82 W284H45-T77 PolarHBondContact O-OG1 3.14Å; H45-Y81 HydrophobicContact CB-CD1 3.97Å; H45-Y81 HydrophobicContact CB-CE1 3.68Å; H45-Y81 AromaticContact CD2-CD1 3.75Å; H45-Y81 AromaticContact CD2-CE1 3.5Å; H45-Y81 VanDerWaalsContact CD2-CE1 3.5Å; H45-Y81 WeakPolarHBondContact CD2-CE1 3.38Å; H45-Y81 AromaticContact CG-CD1 3.96Å; H45-Y81 AromaticContact CG-CE1 3.44Å; H45-Y81 VanDerWaalsContact CG-CE1 3.44Å; H45-N82 PolarHBondContact N-OD1 2.95Å; H45-N82 PolarHBondContact O-ND2 3.18Å; H45-W284 AromaticContact CD2-CH2 3.34Å; H45-W284 WeakPolarHBondContact CD2-CH2 3.11Å; H45-W284 AromaticContact CD2-CZ3 3.61Å; H45-W284 AromaticContact NE2-CH2 3.32Å; H45-W284 VanDerWaalsContact NE2-CH2 3.32Å; H45-W284 WeakPolarHBondContact NE2-CH2 3.44Å; H45-W284 AromaticContact NE2-CZ3 3.9Å
46W98.6Very high98.1Very high17 Ų1748.3 Ų48.36%0.06427%0.266CS..  trans-129.6129.4172.7-62.782.7000107.9A41 F44 S48 P49 P50 F72 C76 T77 M314 V315A41-W46 HydrophobicContact CB-CZ2 4.05Å; A41-W46 PolarHBondContact O-NE1 3.29Å; F44-W46 VanDerWaalsContact O-CD1 3.26Å; W46-S48 PolarHBondContact O-N 3.49Å; W46-P49 HydrophobicContact CB-CB 4.36Å; W46-P49 HydrophobicContact CB-CG 4.27Å; W46-P50 HydrophobicContact CD2-CG 4.43Å; W46-P50 HydrophobicContact CE3-CG 4.44Å; W46-P50 HydrophobicContact CH2-CG 4.45Å; W46-P50 HydrophobicContact CZ2-CG 4.42Å; W46-P50 HydrophobicContact CZ3-CG 4.46Å; W46-F72 HydrophobicContact CH2-CB 3.98Å; W46-F72 HydrophobicContact CH2-CD2 4.07Å; W46-F72 HydrophobicContact CH2-CG 4.15Å; W46-F72 HydrophobicContact CZ2-CD2 4.45Å; W46-F72 HydrophobicContact CZ3-CB 4.36Å; W46-C76 CarbonylContact C-O 3.59Å; W46-C76 WeakPolarHBondContact CA-O 3.49Å; W46-T77 HydrophobicContact CD2-CG2 4.38Å; W46-T77 VanDerWaalsContact CE3-CB 3.49Å; W46-T77 HydrophobicContact CE3-CG2 3.78Å; W46-T77 HydrophobicContact CH2-CG2 3.94Å; W46-T77 HydrophobicContact CZ3-CG2 3.53Å; W46-M314 HydrophobicContact CH2-CE 4.38Å; W46-M314 HydrophobicContact CZ2-CE 3.82Å; W46-V315 HydrophobicContact CZ2-CG2 4.25Å
47Q98.2Very high98.1Very high103 Ų10349.7 Ų49.748%0.48128%0.278SS..SBendtrans-65.3-36171.2-172.1-173.537.500110.4C76 W284Q47-C76 PolarHBondContact N-O 3.31Å; Q47-W284 HydrophobicContact CB-CD2 3.66Å; Q47-W284 HydrophobicContact CB-CE3 3.68Å; Q47-W284 HydrophobicContact CB-CG 4.09Å; Q47-W284 HydrophobicContact CB-CZ3 4.14Å; Q47-W284 HydrophobicContact CG-CD2 4.13Å; Q47-W284 HydrophobicContact CG-CG 4.23Å; Q47-W284 VanDerWaalsContact OE1-CD1 3.28Å
48S98.4Very high98.1Very high56 Ų5654 Ų5439%0.39230%0.295SS..BIsolated β-bridgetrans-132108.8168.2-63.60000107.6W46 G75 C76W46-S48 PolarHBondContact O-N 3.49Å; S48-G75 CarbonylContact O-C 3.59Å; S48-G75 WeakPolarHBondContact O-CA 3.45Å; S48-C76 PolarHBondContact N-O 3.48Å; S48-C76 PolarHBondContact O-N 2.86Å
49P98.3Very high98.1Very high81 Ų8154 Ų5453%0.52630%0.295SS..PPolyproline II helixtrans-63139.2179.7-22.733.2000111.5M42 W46M42-P49 HydrophobicContact CE-CB 4.26Å; M42-P49 HydrophobicContact SD-CB 4.13Å; W46-P49 HydrophobicContact CB-CB 4.36Å; W46-P49 HydrophobicContact CB-CG 4.27Å
50P98Very high98.1Very high7 Ų752.2 Ų52.25%0.04528%0.276CS..PPolyproline II helixtrans-62.3142.4174.724.5-36.4000112.6L38 M42 W46 F72 D74L38-P50 HydrophobicContact CD1-CB 4.33Å; L38-P50 HydrophobicContact CD1-CG 3.78Å; M42-P50 HydrophobicContact CE-CG 3.82Å; W46-P50 HydrophobicContact CD2-CG 4.43Å; W46-P50 HydrophobicContact CE3-CG 4.44Å; W46-P50 HydrophobicContact CH2-CG 4.45Å; W46-P50 HydrophobicContact CZ2-CG 4.42Å; W46-P50 HydrophobicContact CZ3-CG 4.46Å; P50-F72 HydrophobicContact CB-CB 3.57Å; P50-F72 HydrophobicContact CB-CD1 4.03Å; P50-F72 HydrophobicContact CB-CG 4.24Å; P50-F72 HydrophobicContact CG-CB 3.78Å; P50-F72 HydrophobicContact CG-CD1 3.77Å; P50-F72 HydrophobicContact CG-CG 4.05Å; P50-D74 VanDerWaalsContact CA-OD1 3.25Å; P50-D74 WeakPolarHBondContact CA-OD1 3.4Å
51S97.9Very high98.1Very high49 Ų4951.6 Ų51.634%0.34327%0.274SS..PPolyproline II helixtrans-81.1153.9174.871.70000111.6G53 K54 C55 D74S51-G53 PolarHBondContact O-N 3.28Å; S51-K54 CarbonylContact O-C 3.52Å; S51-K54 PolarHBondContact O-N 2.87Å; S51-K54 PolarHBondContact OG-N 2.82Å; S51-C55 PolarHBondContact O-N 3.39Å; S51-D74 WeakPolarHBondContact CB-OD2 3.44Å; S51-D74 PolarHBondContact N-OD1 3.09Å; S51-D74 PolarHBondContact N-OD2 2.78Å; S51-D74 PolarHBondContact OG-OD2 3.21Å
52F98Very high98Very high121 Ų12153 Ų5353%0.53128%0.284SS..SBendtrans-57.8-37175.2-173.2-94.1000112.6K34 E35 L38 K54 C55K34-F52 HydrophobicContact CB-CE2 3.9Å; K34-F52 HydrophobicContact CB-CZ 4.02Å; E35-F52 HydrophobicContact CB-CE2 4.15Å; L38-F52 HydrophobicContact CD2-CB 4.15Å; L38-F52 HydrophobicContact CD2-CD2 3.93Å; F52-K54 VanDerWaalsContact C-N 3.34Å; F52-K54 PolarHBondContact O-N 3.46Å; F52-C55 WeakPolarHBondContact O-CB 3.46Å; F52-C55 PolarHBondContact O-N 2.84Å
53G97Very high97.9Very high56 Ų5657.4 Ų57.458%0.57730%0.296SS*.THydrogen-bonded Turntrans-62.2-39-179.900000113.3S51S51-G53 PolarHBondContact O-N 3.28Å
54K97.4Very high97.9Very high106 Ų10659.9 Ų59.946%0.46131%0.306SS..THydrogen-bonded Turntrans-103.214.6-178.8-70.6-176.6173.8-174.40113.9S51 F52 L56 F72 E73 D74S51-K54 CarbonylContact O-C 3.52Å; S51-K54 PolarHBondContact O-N 2.87Å; S51-K54 PolarHBondContact OG-N 2.82Å; F52-K54 VanDerWaalsContact C-N 3.34Å; F52-K54 PolarHBondContact O-N 3.46Å; K54-L56 PolarHBondContact O-N 3.41Å; K54-F72 PolarHBondContact O-N 2.98Å; K54-E73 HydrophobicContact CB-CB 4.34Å; K54-E73 PolarHBondContact O-N 2.64Å; K54-D74 HydrophobicContact CB-CB 4.33Å; K54-D74 WeakPolarHBondContact CB-OD1 3.33Å; K54-D74 HydrophobicContact CD-CB 3.68Å
55C97.5Very high97.9Very high0 Ų060.2 Ų60.20%032%0.316CS..SBendtrans-63.1-40.9177.8174.10000112.7K34 S51 F52 W71 F72K34-C55 HydrophobicContact CB-CB 4.31Å; K34-C55 HydrophobicContact CG-CB 4.3Å; K34-C55 PolarHBondContact O-SG 3.34Å; K34-C55 VanDerWaalsContact O-SG 3.39Å; S51-C55 PolarHBondContact O-N 3.39Å; F52-C55 WeakPolarHBondContact O-CB 3.46Å; F52-C55 PolarHBondContact O-N 2.84Å; C55-W71 CarbonylContact O-C 3.6Å; C55-W71 VanDerWaalsContact O-CA 3.29Å; C55-W71 WeakPolarHBondContact O-CA 3.08Å; C55-W71 VanDerWaalsContact O-CE3 3.31Å; C55-F72 PolarHBondContact O-N 3.29Å
56L98.4Very high97.8Very high14 Ų1461.2 Ų61.27%0.07333%0.328CS..EExtended strand (participates in β ladder)trans-146.5129.1178.1172.459.5000111.1P33 K34 K54 Y58 K70 W71 P508P33-L56 HydrophobicContact CG-CD2 4.49Å; K34-L56 WeakPolarHBondContact CE-O 3.38Å; K34-L56 HydrophobicContact CG-CB 3.93Å; K34-L56 PolarHBondContact NZ-O 3.08Å; K54-L56 PolarHBondContact O-N 3.41Å; L56-Y58 HydrophobicContact CD1-CD1 3.95Å; L56-Y58 HydrophobicContact CD2-CD1 4.26Å; L56-Y58 HydrophobicContact CD2-CE1 4.27Å; L56-Y58 HydrophobicContact CG-CD1 4.07Å; L56-K70 WeakPolarHBondContact CA-O 3.41Å; L56-W71 HydrophobicContact CB-CD2 4.48Å; L56-W71 HydrophobicContact CB-CE3 4.08Å; L56-W71 HydrophobicContact CB-CH2 4.2Å; L56-W71 HydrophobicContact CB-CZ3 3.93Å; L56-W71 HydrophobicContact CD1-CD2 3.91Å; L56-W71 HydrophobicContact CD1-CE3 4.32Å; L56-W71 HydrophobicContact CD1-CG 4.46Å; L56-W71 HydrophobicContact CD1-CH2 4.07Å; L56-W71 HydrophobicContact CD1-CZ2 3.61Å; L56-W71 HydrophobicContact CD1-CZ3 4.39Å; L56-W71 HydrophobicContact CD2-CH2 3.68Å; L56-W71 HydrophobicContact CD2-CZ2 3.87Å; L56-W71 HydrophobicContact CD2-CZ3 4.26Å; L56-W71 HydrophobicContact CG-CH2 4.19Å; L56-W71 HydrophobicContact CG-CZ2 4.21Å; L56-W71 HydrophobicContact CG-CZ3 4.41Å; L56-P508 HydrophobicContact CD1-CG 3.8Å; L56-P508 HydrophobicContact CD2-CG 4.36Å
57S98.1Very high97.8Very high52 Ų5260.4 Ų60.436%0.36433%0.325SS..EExtended strand (participates in β ladder)trans-142.2133.8166.9-171.40000109.5F68 K70S57-F68 WeakPolarHBondContact OG-CE2 3.24Å; S57-K70 PolarHBondContact N-O 2.91Å; S57-K70 VanDerWaalsContact N-O 3.13Å; S57-K70 PolarHBondContact O-N 2.9Å
58Y98.2Very high97.7Very high92 Ų9259.2 Ų59.236%0.36132%0.319SS..EExtended strand (participates in β ladder)trans-158.1161.4-178.874.8-78.5000113.4L56 F60 F68 P508L56-Y58 HydrophobicContact CD1-CD1 3.95Å; L56-Y58 HydrophobicContact CD2-CD1 4.26Å; L56-Y58 HydrophobicContact CD2-CE1 4.27Å; L56-Y58 HydrophobicContact CG-CD1 4.07Å; Y58-F60 HydrophobicContact CD2-CB 4.44Å; Y58-F60 AromaticContact CD2-CD1 3.84Å; Y58-F60 HydrophobicContact CD2-CD1 3.84Å; Y58-F60 HydrophobicContact CD2-CD2 4.41Å; Y58-F60 HydrophobicContact CD2-CE1 4.28Å; Y58-F60 AromaticContact CD2-CG 3.94Å; Y58-F60 HydrophobicContact CD2-CG 3.94Å; Y58-F60 HydrophobicContact CE2-CB 4.48Å; Y58-F60 HydrophobicContact CE2-CD1 4.48Å; Y58-F60 HydrophobicContact CE2-CD2 4.29Å; Y58-F60 HydrophobicContact CE2-CG 4.13Å; Y58-F68 CarbonylContact C-O 3.37Å; Y58-F68 WeakPolarHBondContact CA-O 3.34Å; Y58-F68 WeakPolarHBondContact CB-O 3.3Å; Y58-P508 HydrophobicContact CD1-CG 3.6Å; Y58-P508 HydrophobicContact CD2-CG 3.85Å; Y58-P508 HydrophobicContact CE1-CG 3.93Å; Y58-P508 VanDerWaalsContact CE2-CD 3.48Å; Y58-P508 HydrophobicContact CE2-CG 4.16Å; Y58-P508 HydrophobicContact CG-CG 3.57Å
59N98.5Very high97.7Very high22 Ų2256.9 Ų56.912%0.11830%0.302CS..EExtended strand (participates in β ladder)trans-137.3120.4163.7177.636000109.5D61 G65 P66 I67 F68N59-D61 PolarHBondContact ND2-O 3.2Å; N59-D61 PolarHBondContact OD1-N 2.88Å; N59-D61 PolarHBondContact OD1-O 3.48Å; N59-G65 PolarHBondContact ND2-O 3.24Å; N59-P66 PolarHBondContact ND2-O 2.63Å; N59-I67 WeakPolarHBondContact O-CA 3.4Å; N59-I67 WeakPolarHBondContact O-CG2 3.35Å; N59-F68 HydrophobicContact CB-CD1 3.86Å; N59-F68 HydrophobicContact CB-CE1 3.6Å; N59-F68 HydrophobicContact CB-CZ 4.34Å; N59-F68 PolarHBondContact N-O 3.33Å; N59-F68 PolarHBondContact O-N 2.83Å
60F98.2Very high97.7Very high5 Ų556.4 Ų56.42%0.02229%0.292CS..  trans-102.1-1.4173.8-80.81.8000113.2Y58 I67 V69 P508 M512 F528 G533Y58-F60 HydrophobicContact CD2-CB 4.44Å; Y58-F60 AromaticContact CD2-CD1 3.84Å; Y58-F60 HydrophobicContact CD2-CD1 3.84Å; Y58-F60 HydrophobicContact CD2-CD2 4.41Å; Y58-F60 HydrophobicContact CD2-CE1 4.28Å; Y58-F60 AromaticContact CD2-CG 3.94Å; Y58-F60 HydrophobicContact CD2-CG 3.94Å; Y58-F60 HydrophobicContact CE2-CB 4.48Å; Y58-F60 HydrophobicContact CE2-CD1 4.48Å; Y58-F60 HydrophobicContact CE2-CD2 4.29Å; Y58-F60 HydrophobicContact CE2-CG 4.13Å; F60-I67 WeakPolarHBondContact O-CD1 3.38Å; F60-V69 HydrophobicContact CD1-CG2 4.19Å; F60-V69 HydrophobicContact CE1-CG2 3.41Å; F60-V69 VanDerWaalsContact CE1-CG2 3.41Å; F60-V69 HydrophobicContact CZ-CG2 4.3Å; F60-P508 HydrophobicContact CE1-CB 4.15Å; F60-P508 HydrophobicContact CE2-CB 4.39Å; F60-P508 HydrophobicContact CZ-CB 3.67Å; F60-P508 HydrophobicContact CZ-CG 4.39Å; F60-M512 HydrophobicContact CE1-CE 3.93Å; F60-M512 HydrophobicContact CE1-SD 4.21Å; F60-M512 HydrophobicContact CZ-CE 3.97Å; F60-M512 HydrophobicContact CZ-SD 3.92Å; F60-F528 HydrophobicContact CB-CD1 4.24Å; F60-F528 HydrophobicContact CB-CE1 4.3Å; F60-F528 HydrophobicContact CD1-CD1 4.12Å; F60-F528 AromaticContact CD1-CE1 3.39Å; F60-F528 HydrophobicContact CD1-CE1 3.39Å; F60-F528 HydrophobicContact CD1-CZ 4.14Å; F60-F528 HydrophobicContact CD2-CE1 4.27Å; F60-F528 AromaticContact CE1-CE1 3.53Å; F60-F528 HydrophobicContact CE1-CE1 3.53Å; F60-F528 AromaticContact CE1-CZ 3.94Å; F60-F528 HydrophobicContact CE1-CZ 3.94Å; F60-F528 HydrophobicContact CE2-CE1 4.41Å; F60-F528 HydrophobicContact CG-CD1 4.2Å; F60-F528 AromaticContact CG-CE1 3.76Å; F60-F528 HydrophobicContact CG-CE1 3.76Å; F60-F528 HydrophobicContact CZ-CE1 4.07Å; F60-G533 WeakPolarHBondContact O-CA 3.28Å; F60-G533 PolarHBondContact O-N 3.32Å
61D98.2Very high97.8Very high11 Ų1156.1 Ų56.16%0.05929%0.29CS..  trans-109.2101.4-177.2-169.3-16.1000109.7N59 R63 K64 P532N59-D61 PolarHBondContact ND2-O 3.2Å; N59-D61 PolarHBondContact OD1-N 2.88Å; N59-D61 PolarHBondContact OD1-O 3.48Å; D61-R63 PolarHBondContact O-N 3.27Å; D61-R63 VanDerWaalsContact O-N 3.07Å; D61-R63 VanDerWaalsContact OD1-CB 3.22Å; D61-R63 WeakPolarHBondContact OD1-CB 3.5Å; D61-R63 WeakPolarHBondContact OD1-CG 3.48Å; D61-R63 IonicContact OD1-CZ 2.79Å; D61-R63 PolarHBondContact OD1-N 3.41Å; D61-R63 IonicContact OD1-NE 2.97Å; D61-R63 PolarHBondContact OD1-NE 3.33Å; D61-R63 IonicContact OD1-NH2 3.19Å; D61-R63 PolarHBondContact OD1-NH2 3.24Å; D61-R63 IonicContact OD2-CZ 3.92Å; D61-R63 IonicContact OD2-NE 3.86Å; D61-R63 PolarHBondContact OD2-NE 3.45Å; D61-R63 IonicContact OD2-NH2 3.13Å; D61-R63 PolarHBondContact OD2-NH2 3.15Å; D61-K64 HydrophobicContact CB-CB 4.31Å; D61-K64 HydrophobicContact CB-CD 3.94Å; D61-K64 HydrophobicContact CB-CG 4.01Å; D61-K64 WeakPolarHBondContact O-CB 3.33Å; D61-K64 PolarHBondContact O-N 3.21Å; D61-K64 VanDerWaalsContact OD2-CE 3.29Å; D61-K64 WeakPolarHBondContact OD2-CE 3.08Å; D61-K64 IonicContact OD2-NZ 2.58Å; D61-P532 WeakPolarHBondContact OD1-CB 3.36Å
62C96.1Very high97.8Very high30 Ų3053.8 Ų53.820%0.20327%0.273CS..G310 helixtrans-60.9-18.5179.956.90000112.9K64 G65 I67 E524C62-K64 VanDerWaalsContact C-N 3.26Å; C62-K64 PolarHBondContact O-N 3.2Å; C62-G65 WeakPolarHBondContact CA-O 3.37Å; C62-I67 HydrophobicContact CB-CD1 4.04Å; C62-I67 HydrophobicContact CB-CG1 4.3Å; C62-E524 HydrophobicContact CB-CG 3.96Å; C62-E524 WeakPolarHBondContact CB-OE1 3.41Å
63R97.3Very high97.8Very high180 Ų18050.8 Ų50.868%0.67926%0.261SS*.G310 helixtrans-73.8-19.7174.2-51.9168.8-64.7-168.3-0.6112.3D61 P532D61-R63 PolarHBondContact O-N 3.27Å; D61-R63 VanDerWaalsContact O-N 3.07Å; D61-R63 VanDerWaalsContact OD1-CB 3.22Å; D61-R63 WeakPolarHBondContact OD1-CB 3.5Å; D61-R63 WeakPolarHBondContact OD1-CG 3.48Å; D61-R63 IonicContact OD1-CZ 2.79Å; D61-R63 PolarHBondContact OD1-N 3.41Å; D61-R63 IonicContact OD1-NE 2.97Å; D61-R63 PolarHBondContact OD1-NE 3.33Å; D61-R63 IonicContact OD1-NH2 3.19Å; D61-R63 PolarHBondContact OD1-NH2 3.24Å; D61-R63 IonicContact OD2-CZ 3.92Å; D61-R63 IonicContact OD2-NE 3.86Å; D61-R63 PolarHBondContact OD2-NE 3.45Å; D61-R63 IonicContact OD2-NH2 3.13Å; D61-R63 PolarHBondContact OD2-NH2 3.15Å; R63-P532 HydrophobicContact CG-CB 4.32Å; R63-P532 HydrophobicContact CG-CG 4.48Å
64K97.6Very high97.9Very high165 Ų16550.3 Ų50.372%0.71725%0.245SC*.G310 helixtrans-961.4179.6-62.7-177.8-175.31680113.2D61 C62D61-K64 HydrophobicContact CB-CB 4.31Å; D61-K64 HydrophobicContact CB-CD 3.94Å; D61-K64 HydrophobicContact CB-CG 4.01Å; D61-K64 WeakPolarHBondContact O-CB 3.33Å; D61-K64 PolarHBondContact O-N 3.21Å; D61-K64 VanDerWaalsContact OD2-CE 3.29Å; D61-K64 WeakPolarHBondContact OD2-CE 3.08Å; D61-K64 IonicContact OD2-NZ 2.58Å; C62-K64 VanDerWaalsContact C-N 3.26Å; C62-K64 PolarHBondContact O-N 3.2Å
65G96.7Very high97.9Very high29 Ų2945.3 Ų45.330%0.29922%0.223SC..SBendtrans128-174.3-177.200000111.9N59 C62N59-G65 PolarHBondContact ND2-O 3.24Å; C62-G65 WeakPolarHBondContact CA-O 3.37Å
66P97Very high98Very high89 Ų8946.9 Ų46.958%0.57823%0.234SC*.SBendtrans-56.3139.7-179.5-23.133.2000111.7N59 F68 Y520N59-P66 PolarHBondContact ND2-O 2.63Å; P66-F68 WeakPolarHBondContact O-CD1 3.31Å; P66-Y520 VanDerWaalsContact C-OH 3.31Å; P66-Y520 WeakPolarHBondContact CA-OH 3.33Å; P66-Y520 WeakPolarHBondContact CB-OH 3.4Å
67I98.3Very high98Very high1 Ų146.2 Ų46.21%0.00523%0.231CC..  trans-65.2130168.9-58-60.2000110.5N59 F60 C62 Y520 F523 E524 F528N59-I67 WeakPolarHBondContact O-CA 3.4Å; N59-I67 WeakPolarHBondContact O-CG2 3.35Å; F60-I67 WeakPolarHBondContact O-CD1 3.38Å; C62-I67 HydrophobicContact CB-CD1 4.04Å; C62-I67 HydrophobicContact CB-CG1 4.3Å; I67-Y520 WeakPolarHBondContact CA-OH 3.44Å; I67-Y520 PolarHBondContact N-OH 2.76Å; I67-Y520 WeakPolarHBondContact O-CE2 3.11Å; I67-Y520 PolarHBondContact O-OH 3.22Å; I67-F523 HydrophobicContact CB-CE1 4.27Å; I67-F523 HydrophobicContact CG2-CE1 3.65Å; I67-F523 HydrophobicContact CG2-CZ 4.17Å; I67-E524 HydrophobicContact CG1-CB 4.27Å; I67-E524 HydrophobicContact CG1-CG 3.7Å; I67-F528 HydrophobicContact CB-CD2 4.36Å; I67-F528 HydrophobicContact CD1-CB 3.79Å; I67-F528 HydrophobicContact CD1-CD1 4.14Å; I67-F528 HydrophobicContact CD1-CG 3.9Å; I67-F528 HydrophobicContact CG1-CB 3.88Å; I67-F528 HydrophobicContact CG1-CD2 4.07Å; I67-F528 HydrophobicContact CG1-CG 3.89Å; I67-F528 HydrophobicContact CG2-CD1 4.13Å; I67-F528 HydrophobicContact CG2-CD2 3.67Å; I67-F528 HydrophobicContact CG2-CE1 4.04Å; I67-F528 HydrophobicContact CG2-CE2 3.58Å; I67-F528 HydrophobicContact CG2-CG 3.93Å; I67-F528 HydrophobicContact CG2-CZ 3.74Å
68F97.8Very high98Very high77 Ų7743.8 Ų43.834%0.33821%0.214SC..EExtended strand (participates in β ladder)trans-151.9157.1170.470.6-88.3000110.5S57 Y58 N59 P66 K70S57-F68 WeakPolarHBondContact OG-CE2 3.24Å; Y58-F68 CarbonylContact C-O 3.37Å; Y58-F68 WeakPolarHBondContact CA-O 3.34Å; Y58-F68 WeakPolarHBondContact CB-O 3.3Å; N59-F68 HydrophobicContact CB-CD1 3.86Å; N59-F68 HydrophobicContact CB-CE1 3.6Å; N59-F68 HydrophobicContact CB-CZ 4.34Å; N59-F68 PolarHBondContact N-O 3.33Å; N59-F68 PolarHBondContact O-N 2.83Å; P66-F68 WeakPolarHBondContact O-CD1 3.31Å; F68-K70 HydrophobicContact CD2-CG 4.34Å
69V98.2Very high98.1Very high7 Ų739.4 Ų39.44%0.04220%0.197CC..EExtended strand (participates in β ladder)trans-141135.6171-176.20000107.7F60 P508 M512 R514F60-V69 HydrophobicContact CD1-CG2 4.19Å; F60-V69 HydrophobicContact CE1-CG2 3.41Å; F60-V69 VanDerWaalsContact CE1-CG2 3.41Å; F60-V69 HydrophobicContact CZ-CG2 4.3Å; V69-P508 HydrophobicContact CG1-CB 3.66Å; V69-P508 HydrophobicContact CG1-CG 4.37Å; V69-P508 HydrophobicContact CG2-CB 4.25Å; V69-M512 HydrophobicContact CB-CE 4.38Å; V69-M512 HydrophobicContact CB-SD 4.11Å; V69-M512 HydrophobicContact CG1-CG 4.26Å; V69-M512 HydrophobicContact CG1-SD 3.8Å; V69-M512 HydrophobicContact CG2-CE 3.62Å; V69-M512 HydrophobicContact CG2-SD 3.68Å; V69-R514 VanDerWaalsContact O-CD 3.24Å; V69-R514 WeakPolarHBondContact O-CD 3.43Å; V69-R514 PolarHBondContact O-NE 3.19Å
70K98.5Very high98.1Very high72 Ų7238.4 Ų38.431%0.31319%0.191SC..EExtended strand (participates in β ladder)trans-138.5135173.5-57.2-173.6-170.2-172.60109.7L56 S57 F68 E73 E288L56-K70 WeakPolarHBondContact CA-O 3.41Å; S57-K70 PolarHBondContact N-O 2.91Å; S57-K70 VanDerWaalsContact N-O 3.13Å; S57-K70 PolarHBondContact O-N 2.9Å; F68-K70 HydrophobicContact CD2-CG 4.34Å; K70-E73 HydrophobicContact CB-CB 4.33Å; K70-E73 VanDerWaalsContact CD-CD 3.41Å; K70-E73 HydrophobicContact CD-CG 3.94Å; K70-E73 WeakPolarHBondContact CD-OE1 3.34Å; K70-E73 WeakPolarHBondContact CE-OE1 3.38Å; K70-E73 IonicContact NZ-OE1 3.57Å; K70-E73 PolarHBondContact NZ-OE1 3.21Å; K70-E288 HydrophobicContact CB-CG 4.24Å; K70-E288 HydrophobicContact CG-CG 4.45Å
71W98.6Very high98.1Very high0 Ų040 Ų400%020%0.197CC..EExtended strand (participates in β ladder)trans-124.2131.2174.7-7490.9000110.1P33 W37 C55 L56 E73 S287 E288 P508 W509 P510P33-W71 HydrophobicContact CB-CH2 4.46Å; W37-W71 HydrophobicContact CB-CE3 4.44Å; W37-W71 HydrophobicContact CB-CH2 4.43Å; W37-W71 HydrophobicContact CB-CZ3 3.78Å; W37-W71 AromaticContact CD1-CH2 3.44Å; W37-W71 VanDerWaalsContact CD1-CH2 3.44Å; W37-W71 AromaticContact CD1-CZ3 3.69Å; W37-W71 HydrophobicContact CG-CH2 4.13Å; W37-W71 AromaticContact CG-CZ3 3.96Å; W37-W71 HydrophobicContact CG-CZ3 3.96Å; C55-W71 CarbonylContact O-C 3.6Å; C55-W71 VanDerWaalsContact O-CA 3.29Å; C55-W71 WeakPolarHBondContact O-CA 3.08Å; C55-W71 VanDerWaalsContact O-CE3 3.31Å; L56-W71 HydrophobicContact CB-CD2 4.48Å; L56-W71 HydrophobicContact CB-CE3 4.08Å; L56-W71 HydrophobicContact CB-CH2 4.2Å; L56-W71 HydrophobicContact CB-CZ3 3.93Å; L56-W71 HydrophobicContact CD1-CD2 3.91Å; L56-W71 HydrophobicContact CD1-CE3 4.32Å; L56-W71 HydrophobicContact CD1-CG 4.46Å; L56-W71 HydrophobicContact CD1-CH2 4.07Å; L56-W71 HydrophobicContact CD1-CZ2 3.61Å; L56-W71 HydrophobicContact CD1-CZ3 4.39Å; L56-W71 HydrophobicContact CD2-CH2 3.68Å; L56-W71 HydrophobicContact CD2-CZ2 3.87Å; L56-W71 HydrophobicContact CD2-CZ3 4.26Å; L56-W71 HydrophobicContact CG-CH2 4.19Å; L56-W71 HydrophobicContact CG-CZ2 4.21Å; L56-W71 HydrophobicContact CG-CZ3 4.41Å; W71-E73 VanDerWaalsContact C-N 3.28Å; W71-E73 PolarHBondContact O-N 3.48Å; W71-S287 PolarHBondContact O-OG 2.89Å; W71-E288 PolarHBondContact N-OE1 2.85Å; W71-P508 HydrophobicContact CZ2-CG 4.39Å; W71-W509 VanDerWaalsContact NE1-C 3.28Å; W71-W509 PolarHBondContact NE1-O 3.03Å; W71-P510 HydrophobicContact CD2-CB 4.09Å; W71-P510 HydrophobicContact CD2-CG 3.95Å; W71-P510 HydrophobicContact CE3-CB 4.45Å; W71-P510 HydrophobicContact CE3-CG 3.99Å; W71-P510 HydrophobicContact CG-CB 4.17Å; W71-P510 HydrophobicContact CH2-CG 4.22Å; W71-P510 HydrophobicContact CZ2-CG 4.19Å; W71-P510 HydrophobicContact CZ3-CG 4.13Å
72F98.7Very high98.2Very high0 Ų039.5 Ų39.50%020%0.195CC..SBendtrans56.442.7178.1-42.4-60000111.7W37 L38 A41 W46 P50 K54 C55 D74 G75 S287 V315 P510W37-F72 HydrophobicContact CB-CZ 4.19Å; L38-F72 HydrophobicContact CD1-CD1 4.31Å; L38-F72 HydrophobicContact CD1-CE1 4.35Å; A41-F72 HydrophobicContact CB-CD1 4.25Å; A41-F72 HydrophobicContact CB-CE1 3.7Å; A41-F72 HydrophobicContact CB-CE2 4.32Å; A41-F72 HydrophobicContact CB-CZ 3.74Å; W46-F72 HydrophobicContact CH2-CB 3.98Å; W46-F72 HydrophobicContact CH2-CD2 4.07Å; W46-F72 HydrophobicContact CH2-CG 4.15Å; W46-F72 HydrophobicContact CZ2-CD2 4.45Å; W46-F72 HydrophobicContact CZ3-CB 4.36Å; P50-F72 HydrophobicContact CB-CB 3.57Å; P50-F72 HydrophobicContact CB-CD1 4.03Å; P50-F72 HydrophobicContact CB-CG 4.24Å; P50-F72 HydrophobicContact CG-CB 3.78Å; P50-F72 HydrophobicContact CG-CD1 3.77Å; P50-F72 HydrophobicContact CG-CG 4.05Å; K54-F72 PolarHBondContact O-N 2.98Å; C55-F72 PolarHBondContact O-N 3.29Å; F72-D74 PolarHBondContact O-N 3.29Å; F72-G75 WeakPolarHBondContact O-CA 3.42Å; F72-G75 PolarHBondContact O-N 2.84Å; F72-S287 WeakPolarHBondContact O-CB 3.5Å; F72-V315 HydrophobicContact CE2-CB 4.21Å; F72-V315 HydrophobicContact CE2-CG2 3.97Å; F72-V315 HydrophobicContact CZ-CG1 4.44Å; F72-V315 HydrophobicContact CZ-CG2 4.39Å; F72-P510 HydrophobicContact CE2-CB 4.3Å
73E98.1Very high98.3Very high59 Ų5938.1 Ų38.128%0.27619%0.185SC..THydrogen-bonded Turntrans-57.7-26.9-166.2-178.6-178.7-154.600113.9K54 K70 W71 N286K54-E73 HydrophobicContact CB-CB 4.34Å; K54-E73 PolarHBondContact O-N 2.64Å; K70-E73 HydrophobicContact CB-CB 4.33Å; K70-E73 VanDerWaalsContact CD-CD 3.41Å; K70-E73 HydrophobicContact CD-CG 3.94Å; K70-E73 WeakPolarHBondContact CD-OE1 3.34Å; K70-E73 WeakPolarHBondContact CE-OE1 3.38Å; K70-E73 IonicContact NZ-OE1 3.57Å; K70-E73 PolarHBondContact NZ-OE1 3.21Å; W71-E73 VanDerWaalsContact C-N 3.28Å; W71-E73 PolarHBondContact O-N 3.48Å; E73-N286 PolarHBondContact O-ND2 3.25Å; E73-N286 PolarHBondContact O-OD1 2.88Å
74D98.2Very high98.4Very high46 Ų4629.6 Ų29.625%0.24615%0.153CC..THydrogen-bonded Turntrans-99.21.1175.759.7-12.6000114.4P50 S51 K54 F72P50-D74 VanDerWaalsContact CA-OD1 3.25Å; P50-D74 WeakPolarHBondContact CA-OD1 3.4Å; S51-D74 WeakPolarHBondContact CB-OD2 3.44Å; S51-D74 PolarHBondContact N-OD1 3.09Å; S51-D74 PolarHBondContact N-OD2 2.78Å; S51-D74 PolarHBondContact OG-OD2 3.21Å; K54-D74 HydrophobicContact CB-CB 4.33Å; K54-D74 WeakPolarHBondContact CB-OD1 3.33Å; K54-D74 HydrophobicContact CD-CB 3.68Å; F72-D74 PolarHBondContact O-N 3.29Å
75G98.7Very high98.4Very high0 Ų022.7 Ų22.70%012%0.124CC..  trans-76.7136.6176.800000112S48 F72 N286 S287S48-G75 CarbonylContact O-C 3.59Å; S48-G75 WeakPolarHBondContact O-CA 3.45Å; F72-G75 WeakPolarHBondContact O-CA 3.42Å; F72-G75 PolarHBondContact O-N 2.84Å; G75-N286 CarbonylContact O-C 3.56Å; G75-S287 PolarHBondContact O-N 2.8Å
76C98.8Very high98.5Very high33 Ų3323 Ų2322%0.22312%0.116CC..EExtended strand (participates in β ladder)trans-116.7125.7171-66.30000110.3W46 Q47 S48 V285W46-C76 CarbonylContact C-O 3.59Å; W46-C76 WeakPolarHBondContact CA-O 3.49Å; Q47-C76 PolarHBondContact N-O 3.31Å; S48-C76 PolarHBondContact N-O 3.48Å; S48-C76 PolarHBondContact O-N 2.86Å; C76-V285 CarbonylContact C-O 3.57Å; C76-V285 VanDerWaalsContact CA-O 3.28Å; C76-V285 WeakPolarHBondContact CA-O 3.35Å
77T98.8Very high98.6Very high0 Ų018.8 Ų18.80%09%0.089CC..EExtended strand (participates in β ladder)trans-150.8177.8-177.3-169.10000111.2H45 W46 N82 V285 T310 M314H45-T77 PolarHBondContact O-OG1 3.14Å; W46-T77 HydrophobicContact CD2-CG2 4.38Å; W46-T77 VanDerWaalsContact CE3-CB 3.49Å; W46-T77 HydrophobicContact CE3-CG2 3.78Å; W46-T77 HydrophobicContact CH2-CG2 3.94Å; W46-T77 HydrophobicContact CZ3-CG2 3.53Å; T77-N82 PolarHBondContact OG1-ND2 3.07Å; T77-N82 VanDerWaalsContact OG1-ND2 3.16Å; T77-V285 PolarHBondContact N-O 3Å; T77-V285 VanDerWaalsContact O-CG2 3.31Å; T77-V285 WeakPolarHBondContact O-CG2 3.41Å; T77-V285 PolarHBondContact O-N 2.94Å; T77-V285 VanDerWaalsContact O-O 3.13Å; T77-T310 HydrophobicContact CG2-CG2 4.07Å; T77-M314 HydrophobicContact CG2-CE 4.01Å
78N98.8Very high98.6Very high1 Ų120.5 Ų20.51%0.00510%0.099CC..  trans-140.1123.8168.2-174.4-69.1000108.5C80 Y81 N82 A156 R157 V282 E283 W284N78-C80 WeakPolarHBondContact OD1-CA 3.14Å; N78-C80 VanDerWaalsContact OD1-CB 3.26Å; N78-C80 WeakPolarHBondContact OD1-CB 3.06Å; N78-C80 PolarHBondContact OD1-N 3.33Å; N78-Y81 PolarHBondContact O-N 2.91Å; N78-Y81 PolarHBondContact OD1-N 3.02Å; N78-N82 PolarHBondContact O-N 3.12Å; N78-N82 PolarHBondContact O-ND2 3.3Å; N78-A156 PolarHBondContact ND2-O 3.08Å; N78-R157 PolarHBondContact ND2-O 2.91Å; N78-V282 HydrophobicContact CB-CB 4.17Å; N78-V282 HydrophobicContact CB-CG2 4.25Å; N78-E283 PolarHBondContact ND2-O 3.11Å; N78-W284 HydrophobicContact CB-CE3 4.05Å; N78-W284 HydrophobicContact CB-CZ3 4.13Å
79I98.8Very high98.6Very high1 Ų122.5 Ų22.51%0.00511%0.113CC..Hα-helixtrans-69.5-33.8-177.2-168.3170000112.1N82 I83 A156 L291 T310 Y313 M314 Y350 L354I79-N82 PolarHBondContact O-N 3.4Å; I79-I83 HydrophobicContact CG1-CD1 4.19Å; I79-I83 WeakPolarHBondContact O-CG1 3.41Å; I79-I83 PolarHBondContact O-N 3.39Å; I79-A156 HydrophobicContact CG2-CB 3.76Å; I79-L291 HydrophobicContact CD1-CD2 3.84Å; I79-L291 HydrophobicContact CG2-CD1 3.56Å; I79-L291 HydrophobicContact CG2-CD2 4.1Å; I79-L291 HydrophobicContact CG2-CG 4.49Å; I79-T310 HydrophobicContact CB-CG2 4.22Å; I79-T310 HydrophobicContact CG2-CG2 4.43Å; I79-Y313 HydrophobicContact CD1-CD1 4.27Å; I79-M314 HydrophobicContact CB-SD 4.39Å; I79-M314 HydrophobicContact CD1-CB 3.74Å; I79-M314 HydrophobicContact CD1-CG 4.2Å; I79-M314 HydrophobicContact CG1-CB 3.95Å; I79-M314 HydrophobicContact CG1-CG 3.91Å; I79-M314 HydrophobicContact CG1-SD 4.27Å; I79-Y350 HydrophobicContact CD1-CD1 3.38Å; I79-Y350 HydrophobicContact CD1-CE1 3.75Å; I79-Y350 HydrophobicContact CD1-CG 4.17Å; I79-Y350 HydrophobicContact CG1-CD1 3.99Å; I79-Y350 HydrophobicContact CG1-CE1 4.25Å; I79-Y350 HydrophobicContact CG2-CE1 4.1Å; I79-L354 HydrophobicContact CD1-CD1 4.2Å; I79-L354 HydrophobicContact CG1-CD1 4.23Å; I79-L354 HydrophobicContact CG1-CD2 4.19Å
80C98.9Very high98.5Very high0 Ų028.2 Ų28.20%013%0.134CC..Hα-helixtrans-66.4-40.6175.4-178.70000111.3N78 N82 I83 L84 L153 A156 R157N78-C80 WeakPolarHBondContact OD1-CA 3.14Å; N78-C80 VanDerWaalsContact OD1-CB 3.26Å; N78-C80 WeakPolarHBondContact OD1-CB 3.06Å; N78-C80 PolarHBondContact OD1-N 3.33Å; C80-N82 VanDerWaalsContact C-N 3.28Å; C80-N82 PolarHBondContact O-N 2.83Å; C80-I83 PolarHBondContact O-N 2.94Å; C80-I83 VanDerWaalsContact O-N 3.17Å; C80-L84 PolarHBondContact O-N 2.9Å; C80-L153 PolarHBondContact SG-O 3.39Å; C80-A156 HydrophobicContact CB-CB 4.22Å; C80-R157 HydrophobicContact CB-CB 4Å
81Y98.9Very high98.5Very high40 Ų4027.8 Ų27.816%0.15715%0.15CC..Hα-helixtrans-56.8-45.5173.4-179-89000110.9H45 N78 I83 L84 D85 R86 V282 W284H45-Y81 HydrophobicContact CB-CD1 3.97Å; H45-Y81 HydrophobicContact CB-CE1 3.68Å; H45-Y81 AromaticContact CD2-CD1 3.75Å; H45-Y81 AromaticContact CD2-CE1 3.5Å; H45-Y81 VanDerWaalsContact CD2-CE1 3.5Å; H45-Y81 WeakPolarHBondContact CD2-CE1 3.38Å; H45-Y81 AromaticContact CG-CD1 3.96Å; H45-Y81 AromaticContact CG-CE1 3.44Å; H45-Y81 VanDerWaalsContact CG-CE1 3.44Å; N78-Y81 PolarHBondContact O-N 2.91Å; N78-Y81 PolarHBondContact OD1-N 3.02Å; Y81-I83 VanDerWaalsContact C-N 3.27Å; Y81-I83 PolarHBondContact O-N 3.4Å; Y81-L84 PolarHBondContact O-N 3.37Å; Y81-D85 HydrophobicContact CD2-CB 3.43Å; Y81-D85 VanDerWaalsContact CD2-CB 3.43Å; Y81-D85 HydrophobicContact CE2-CB 3.44Å; Y81-D85 VanDerWaalsContact CE2-CB 3.44Å; Y81-D85 HydrophobicContact CG-CB 4.08Å; Y81-D85 PolarHBondContact O-N 2.97Å; Y81-R86 HydrophobicContact CD1-CB 4.3Å; Y81-R86 HydrophobicContact CE1-CB 4.06Å; Y81-R86 WeakPolarHBondContact O-CB 3.42Å; Y81-R86 PolarHBondContact O-N 3.23Å; Y81-V282 HydrophobicContact CD2-CG1 4.21Å; Y81-V282 HydrophobicContact CD2-CG2 4.21Å; Y81-W284 HydrophobicContact CD1-CH2 4.06Å; Y81-W284 HydrophobicContact CD2-CH2 4.1Å; Y81-W284 HydrophobicContact CE1-CH2 4.38Å; Y81-W284 HydrophobicContact CE2-CH2 4.43Å; Y81-W284 AromaticContact CG-CH2 3.92Å; Y81-W284 HydrophobicContact CG-CH2 3.92Å; Y81-W284 HydrophobicContact CG-CZ3 4.45Å
82N98.8Very high98.5Very high0 Ų029 Ų290%016%0.155CC..Hα-helixtrans-67.3-25.7179.4-83-73.7000114F44 H45 T77 N78 I79 C80 R86 M314 L354F44-N82 WeakPolarHBondContact CB-OD1 3.07Å; F44-N82 HydrophobicContact CD1-CB 4.36Å; H45-N82 PolarHBondContact N-OD1 2.95Å; H45-N82 PolarHBondContact O-ND2 3.18Å; T77-N82 PolarHBondContact OG1-ND2 3.07Å; T77-N82 VanDerWaalsContact OG1-ND2 3.16Å; N78-N82 PolarHBondContact O-N 3.12Å; N78-N82 PolarHBondContact O-ND2 3.3Å; I79-N82 PolarHBondContact O-N 3.4Å; C80-N82 VanDerWaalsContact C-N 3.28Å; C80-N82 PolarHBondContact O-N 2.83Å; N82-R86 WeakPolarHBondContact OD1-CD 3.43Å; N82-M314 HydrophobicContact CB-SD 3.81Å; N82-L354 HydrophobicContact CB-CD2 3.69Å
83I98.8Very high98.4Very high0 Ų029.3 Ų29.30%016%0.159CC..Hα-helixtrans-82.5-42.3176.5-74.2172.6000112.3I79 C80 Y81 N87 Y113 L153 Y350 L353 L354I79-I83 HydrophobicContact CG1-CD1 4.19Å; I79-I83 WeakPolarHBondContact O-CG1 3.41Å; I79-I83 PolarHBondContact O-N 3.39Å; C80-I83 PolarHBondContact O-N 2.94Å; C80-I83 VanDerWaalsContact O-N 3.17Å; Y81-I83 VanDerWaalsContact C-N 3.27Å; Y81-I83 PolarHBondContact O-N 3.4Å; I83-N87 WeakPolarHBondContact O-CB 3.26Å; I83-N87 PolarHBondContact O-ND2 3.43Å; I83-Y113 WeakPolarHBondContact O-CD1 3.09Å; I83-Y113 WeakPolarHBondContact O-CE1 3.17Å; I83-L153 HydrophobicContact CD1-CD2 3.63Å; I83-L153 HydrophobicContact CG2-CD1 4.22Å; I83-L153 HydrophobicContact CG2-CD2 4.23Å; I83-Y350 HydrophobicContact CD1-CD1 3.68Å; I83-Y350 HydrophobicContact CD1-CE1 4.27Å; I83-L353 HydrophobicContact CG1-CB 4.36Å; I83-L353 HydrophobicContact CG2-CB 3.54Å; I83-L353 HydrophobicContact CG2-CD1 4.25Å; I83-L354 HydrophobicContact CD1-CD2 4.37Å; I83-L354 HydrophobicContact CD1-CG 4.06Å; I83-L354 HydrophobicContact CG1-CB 4.4Å; I83-L354 HydrophobicContact CG1-CD2 3.61Å; I83-L354 HydrophobicContact CG1-CG 3.58Å
84L98.8Very high98.5Very high1 Ų133.7 Ų33.71%0.00518%0.184CC..THydrogen-bonded Turntrans-107.5-77.9-170.9-57.6177.6000111.2C80 Y81 R86 N87 V88 Y113 I116 L117 V120 L153C80-L84 PolarHBondContact O-N 2.9Å; Y81-L84 PolarHBondContact O-N 3.37Å; L84-R86 VanDerWaalsContact C-N 3.34Å; L84-R86 PolarHBondContact O-N 3Å; L84-N87 PolarHBondContact O-N 3.06Å; L84-V88 WeakPolarHBondContact O-CG2 3.28Å; L84-V88 PolarHBondContact O-N 2.95Å; L84-Y113 HydrophobicContact CD2-CD1 4.2Å; L84-I116 HydrophobicContact CD1-CG2 4.11Å; L84-I116 HydrophobicContact CD2-CB 4.16Å; L84-I116 HydrophobicContact CD2-CG2 3.55Å; L84-L117 HydrophobicContact CB-CB 4.25Å; L84-L117 HydrophobicContact CB-CD1 3.87Å; L84-L117 HydrophobicContact CD1-CB 4.49Å; L84-L117 HydrophobicContact CD1-CD1 4.2Å; L84-V120 HydrophobicContact CD1-CB 3.84Å; L84-V120 HydrophobicContact CD1-CG1 3.89Å; L84-V120 HydrophobicContact CD1-CG2 3.82Å; L84-L153 HydrophobicContact CD1-CD1 4.29Å; L84-L153 HydrophobicContact CD2-CD1 4.35Å
85D98.6Very high98.5Very high21 Ų2133.5 Ų33.511%0.11218%0.181CC..Hα-helixtrans-51.3-50.8-173.1-53.5-118.7000111.3Y81 N87 V88 D89 L117 R157Y81-D85 HydrophobicContact CD2-CB 3.43Å; Y81-D85 VanDerWaalsContact CD2-CB 3.43Å; Y81-D85 HydrophobicContact CE2-CB 3.44Å; Y81-D85 VanDerWaalsContact CE2-CB 3.44Å; Y81-D85 HydrophobicContact CG-CB 4.08Å; Y81-D85 PolarHBondContact O-N 2.97Å; D85-N87 VanDerWaalsContact C-N 3.35Å; D85-N87 PolarHBondContact O-N 2.99Å; D85-V88 PolarHBondContact O-N 2.96Å; D85-D89 WeakPolarHBondContact O-CB 3.35Å; D85-D89 PolarHBondContact O-N 3.02Å; D85-L117 WeakPolarHBondContact OD2-CD1 3.36Å; D85-R157 IonicContact OD1-CZ 2.71Å; D85-R157 IonicContact OD1-NH1 2.63Å; D85-R157 PolarHBondContact OD1-NH1 2.67Å; D85-R157 IonicContact OD1-NH2 2.7Å; D85-R157 PolarHBondContact OD1-NH2 2.89Å; D85-R157 IonicContact OD2-CZ 3.22Å; D85-R157 IonicContact OD2-NH1 3.6Å; D85-R157 PolarHBondContact OD2-NH1 2.98Å
86R98.5Very high98.5Very high36 Ų3635.3 Ų35.314%0.13619%0.192CC..Hα-helixtrans-60.3-38177.4177178.7168.8-92.30.5113.5K43 Y81 N82 L84 R90K43-R86 PolarHBondContact O-NH2 2.93Å; Y81-R86 HydrophobicContact CD1-CB 4.3Å; Y81-R86 HydrophobicContact CE1-CB 4.06Å; Y81-R86 WeakPolarHBondContact O-CB 3.42Å; Y81-R86 PolarHBondContact O-N 3.23Å; N82-R86 WeakPolarHBondContact OD1-CD 3.43Å; L84-R86 VanDerWaalsContact C-N 3.34Å; L84-R86 PolarHBondContact O-N 3Å; R86-R90 WeakPolarHBondContact O-CB 3.17Å; R86-R90 WeakPolarHBondContact O-CD 3.07Å; R86-R90 WeakPolarHBondContact O-CG 3.26Å; R86-R90 PolarHBondContact O-N 3.02Å; R86-R90 VanDerWaalsContact O-N 3.13Å
87N98.4Very high98.5Very high0 Ų033.8 Ų33.80%018%0.181CC..Hα-helixtrans-76.3-36.7-179.4-80.3-26.1000111.4I83 L84 D85 R90 G91 F92 Y113 L353I83-N87 WeakPolarHBondContact O-CB 3.26Å; I83-N87 PolarHBondContact O-ND2 3.43Å; L84-N87 PolarHBondContact O-N 3.06Å; D85-N87 VanDerWaalsContact C-N 3.35Å; D85-N87 PolarHBondContact O-N 2.99Å; N87-R90 PolarHBondContact O-N 3.21Å; N87-R90 PolarHBondContact OD1-NH1 3Å; N87-G91 PolarHBondContact O-N 3.44Å; N87-F92 HydrophobicContact CB-CB 4.34Å; N87-F92 HydrophobicContact CB-CD2 4.27Å; N87-F92 WeakPolarHBondContact O-CB 3.27Å; N87-F92 PolarHBondContact O-N 2.93Å; N87-Y113 HydrophobicContact CB-CD1 4.08Å; N87-Y113 HydrophobicContact CB-CE1 4.27Å; N87-L353 PolarHBondContact ND2-O 2.81Å
88V98.5Very high98.5Very high36 Ų3633.9 Ų33.922%0.21818%0.182CC..Iπ-helixtrans-59.2-49.6170.21750000109.9L84 D85 R90 G91 L117L84-V88 WeakPolarHBondContact O-CG2 3.28Å; L84-V88 PolarHBondContact O-N 2.95Å; D85-V88 PolarHBondContact O-N 2.96Å; V88-R90 PolarHBondContact O-N 2.98Å; V88-G91 PolarHBondContact O-N 3.17Å; V88-L117 HydrophobicContact CG2-CD2 4.08Å
89D98.1Very high98.5Very high120 Ų12034.1 Ų34.164%0.64218%0.183SC*.Iπ-helixtrans-61.5-27.7179.5-68.7-17.7000113.1D85 G91D85-D89 WeakPolarHBondContact O-CB 3.35Å; D85-D89 PolarHBondContact O-N 3.02Å; D89-G91 VanDerWaalsContact C-N 3.31Å
90R96.5Very high98.5Very high127 Ų12734.5 Ų34.548%0.47919%0.185SC..Iπ-helixtrans-86.23.5176.7-71.6170.966.9-144.4-2.4113.8R86 N87 V88R86-R90 WeakPolarHBondContact O-CB 3.17Å; R86-R90 WeakPolarHBondContact O-CD 3.07Å; R86-R90 WeakPolarHBondContact O-CG 3.26Å; R86-R90 PolarHBondContact O-N 3.02Å; R86-R90 VanDerWaalsContact O-N 3.13Å; N87-R90 PolarHBondContact O-N 3.21Å; N87-R90 PolarHBondContact OD1-NH1 3Å; V88-R90 PolarHBondContact O-N 2.98Å
91G98.1Very high98.4Very high62 Ų6234.5 Ų34.564%0.63919%0.185SC*.Iπ-helixtrans95.69.917600000115.3N87 V88 D89 G93N87-G91 PolarHBondContact O-N 3.44Å; V88-G91 PolarHBondContact O-N 3.17Å; D89-G91 VanDerWaalsContact C-N 3.31Å; G91-G93 VanDerWaalsContact C-N 3.33Å
92F98Very high98.3Very high26 Ų2632.6 Ų32.611%0.11418%0.177CC..Iπ-helixtrans-919.6174.5-62.3-29.8000113.8N87 D94 K95 Y113 E329N87-F92 HydrophobicContact CB-CB 4.34Å; N87-F92 HydrophobicContact CB-CD2 4.27Å; N87-F92 WeakPolarHBondContact O-CB 3.27Å; N87-F92 PolarHBondContact O-N 2.93Å; F92-D94 VanDerWaalsContact C-N 3.31Å; F92-D94 PolarHBondContact O-N 3.19Å; F92-K95 HydrophobicContact CB-CB 4.09Å; F92-K95 HydrophobicContact CB-CD 4.38Å; F92-K95 HydrophobicContact CD1-CD 3.98Å; F92-K95 HydrophobicContact CE1-CD 4.46Å; F92-K95 HydrophobicContact CG-CD 4.17Å; F92-K95 VanDerWaalsContact O-CB 3.27Å; F92-K95 WeakPolarHBondContact O-CB 3.35Å; F92-K95 PolarHBondContact O-N 3.41Å; F92-Y113 HydrophobicContact CB-CD2 4.21Å; F92-Y113 WeakPolarHBondContact O-CB 3.37Å; F92-Y113 WeakPolarHBondContact O-CD2 3.36Å; F92-E329 HydrophobicContact CZ-CG 4.4Å
93G98.4Very high98.2Very high7 Ų732.8 Ų32.87%0.07218%0.178CC..THydrogen-bonded Turntrans-52.3-46.5-178.500000113.8G91 K95 T112 Y113 S114G91-G93 VanDerWaalsContact C-N 3.33Å; G93-K95 VanDerWaalsContact C-N 3.34Å; G93-T112 WeakPolarHBondContact O-CB 3.3Å; G93-Y113 PolarHBondContact O-N 3.13Å; G93-S114 VanDerWaalsContact C-OG 3.28Å; G93-S114 WeakPolarHBondContact CA-OG 3.28Å; G93-S114 WeakPolarHBondContact O-CB 3.13Å; G93-S114 PolarHBondContact O-N 3.26Å; G93-S114 PolarHBondContact O-OG 3.03Å; G93-S114 VanDerWaalsContact O-OG 3.1Å
94D98.6Very high98.1Very high150 Ų15034 Ų3480%0.80219%0.185SC*.THydrogen-bonded Turntrans-86.7-4.7179.9-59.5-32.8000113.3F92 T112F92-D94 VanDerWaalsContact C-N 3.31Å; F92-D94 PolarHBondContact O-N 3.19Å; D94-T112 WeakPolarHBondContact O-CG2 3.22Å
95K98.5Very high97.9Very high43 Ų4335.1 Ų35.119%0.18719%0.192CC..SBendtrans-71.9134.2176.4-172179.8-176.71780109F92 G93 A97 T112 Y113 Y327 E329 G356F92-K95 HydrophobicContact CB-CB 4.09Å; F92-K95 HydrophobicContact CB-CD 4.38Å; F92-K95 HydrophobicContact CD1-CD 3.98Å; F92-K95 HydrophobicContact CE1-CD 4.46Å; F92-K95 HydrophobicContact CG-CD 4.17Å; F92-K95 VanDerWaalsContact O-CB 3.27Å; F92-K95 WeakPolarHBondContact O-CB 3.35Å; F92-K95 PolarHBondContact O-N 3.41Å; G93-K95 VanDerWaalsContact C-N 3.34Å; K95-A97 PolarHBondContact O-N 2.85Å; K95-T112 VanDerWaalsContact O-CA 3.22Å; K95-T112 WeakPolarHBondContact O-CA 3.24Å; K95-Y113 HydrophobicContact CB-CD2 4.33Å; K95-Y113 WeakPolarHBondContact O-CD2 3.41Å; K95-Y113 PolarHBondContact O-N 2.8Å; K95-Y113 VanDerWaalsContact O-N 3.13Å; K95-Y327 PolarHBondContact NZ-OH 3.3Å; K95-E329 PolarHBondContact NZ-O 2.74Å; K95-G356 WeakPolarHBondContact CD-O 3.11Å; K95-G356 VanDerWaalsContact CE-O 3.28Å; K95-G356 WeakPolarHBondContact CE-O 3.25Å; K95-G356 PolarHBondContact NZ-O 3.41Å
96V98.7Very high97.8Very high38 Ų3840.4 Ų40.423%0.2322%0.22CC..EExtended strand (participates in β ladder)trans-63.3120.5171.9-179.90000108.8I98 L99 R110 T358V96-I98 WeakPolarHBondContact CG1-O 3.38Å; V96-L99 HydrophobicContact CG1-CD2 3.79Å; V96-L99 HydrophobicContact CG1-CG 4Å; V96-R110 HydrophobicContact CG1-CB 4.44Å; V96-T358 HydrophobicContact CB-CG2 4.31Å; V96-T358 HydrophobicContact CG1-CG2 4.07Å; V96-T358 WeakPolarHBondContact O-CB 3.43Å; V96-T358 WeakPolarHBondContact O-CG2 3.45Å; V96-T358 PolarHBondContact O-OG1 3.04Å
97A98.7Very high97.6Very high0 Ų039.9 Ų39.90%022%0.22CC..EExtended strand (participates in β ladder)trans-89.9-41.1174.800000111.2K95 L111 Y113 I116 L353 S359K95-A97 PolarHBondContact O-N 2.85Å; A97-L111 PolarHBondContact N-O 2.84Å; A97-Y113 HydrophobicContact CB-CD1 4.17Å; A97-Y113 HydrophobicContact CB-CD2 3.61Å; A97-Y113 HydrophobicContact CB-CE1 4.07Å; A97-Y113 HydrophobicContact CB-CE2 3.47Å; A97-Y113 VanDerWaalsContact CB-CE2 3.47Å; A97-Y113 HydrophobicContact CB-CG 3.93Å; A97-I116 HydrophobicContact CB-CD1 3.53Å; A97-L353 HydrophobicContact CB-CD2 4.16Å; A97-S359 PolarHBondContact O-N 3Å
98I98.7Very high97.6Very high2 Ų242.9 Ų42.91%0.0124%0.238CC..EExtended strand (participates in β ladder)trans-124.4124.7-177.1-65.5172.8000110V96 W100 R110 L111 I116 L149 S359 V361V96-I98 WeakPolarHBondContact CG1-O 3.38Å; I98-W100 HydrophobicContact CG2-CB 3.95Å; I98-R110 WeakPolarHBondContact O-CA 3.48Å; I98-L111 HydrophobicContact CB-CB 4.4Å; I98-L111 PolarHBondContact N-O 2.79Å; I98-L111 PolarHBondContact O-N 2.7Å; I98-I116 HydrophobicContact CB-CD1 4.47Å; I98-I116 HydrophobicContact CD1-CD1 3.64Å; I98-I116 HydrophobicContact CG1-CD1 3.89Å; I98-L149 HydrophobicContact CD1-CD2 3.79Å; I98-S359 WeakPolarHBondContact CA-O 3.48Å; I98-V361 HydrophobicContact CG1-CG2 4.38Å; I98-V361 HydrophobicContact CG2-CB 4.11Å; I98-V361 HydrophobicContact CG2-CG2 3.72Å
99L98.8Very high97.6Very high7 Ų744.2 Ų44.24%0.03724%0.244CC..EExtended strand (participates in β ladder)trans-100.9104160.2-67169.9000106.9V96 R110 I332 T358 S359 V360 V361 Y381V96-L99 HydrophobicContact CG1-CD2 3.79Å; V96-L99 HydrophobicContact CG1-CG 4Å; L99-R110 HydrophobicContact CD2-CB 4.5Å; L99-R110 HydrophobicContact CD2-CG 3.83Å; L99-I332 HydrophobicContact CD1-CD1 4.4Å; L99-I332 HydrophobicContact CD1-CG2 3.96Å; L99-T358 HydrophobicContact CD1-CG2 3.73Å; L99-T358 HydrophobicContact CG-CG2 3.82Å; L99-S359 PolarHBondContact N-O 2.77Å; L99-V360 HydrophobicContact CB-CG2 4.17Å; L99-V360 HydrophobicContact CD1-CG2 4.26Å; L99-V360 CarbonylContact O-C 3.57Å; L99-V360 VanDerWaalsContact O-CA 3.26Å; L99-V360 WeakPolarHBondContact O-CA 3.42Å; L99-V361 PolarHBondContact O-N 3.32Å; L99-Y381 HydrophobicContact CB-CD1 4.45Å; L99-Y381 HydrophobicContact CB-CE1 4.4Å; L99-Y381 HydrophobicContact CD1-CD1 3.87Å; L99-Y381 HydrophobicContact CD1-CG 3.96Å; L99-Y381 HydrophobicContact CD2-CD1 4.17Å; L99-Y381 HydrophobicContact CD2-CE1 4.16Å; L99-Y381 HydrophobicContact CG-CD1 4.4Å
100W98.6Very high97.6Very high9 Ų945.2 Ų45.23%0.03424%0.239CC..EExtended strand (participates in β ladder)trans-99.2136-178.9177.474.5000111.1I98 G102 D107 T108 N109 M144 I145 P146 V361I98-W100 HydrophobicContact CG2-CB 3.95Å; W100-G102 VanDerWaalsContact CZ2-CA 3.45Å; W100-D107 WeakPolarHBondContact CH2-OD2 3.42Å; W100-T108 CarbonylContact O-C 3.46Å; W100-T108 VanDerWaalsContact O-CA 3.3Å; W100-T108 WeakPolarHBondContact O-CA 3.14Å; W100-N109 HydrophobicContact CB-CB 4.27Å; W100-N109 HydrophobicContact CE3-CB 3.68Å; W100-N109 HydrophobicContact CZ3-CB 4.47Å; W100-N109 PolarHBondContact N-O 3.49Å; W100-N109 PolarHBondContact O-N 3.22Å; W100-M144 PolarHBondContact NE1-O 3.29Å; W100-I145 HydrophobicContact CZ2-CG2 3.83Å; W100-P146 HydrophobicContact CB-CG 3.82Å; W100-P146 HydrophobicContact CD2-CG 4.25Å; W100-P146 HydrophobicContact CG-CG 3.74Å; W100-V361 WeakPolarHBondContact CA-O 3.32Å
101E98.1Very high97.7Very high0 Ų039.4 Ų39.40%022%0.217CC..EExtended strand (participates in β ladder)trans-131121.8173-171156.6150.400110.3T108 V361 F362 E363 R373 I377 R380 Y381E101-T108 HydrophobicContact CG-CG2 4.1Å; E101-V361 PolarHBondContact N-O 2.8Å; E101-F362 HydrophobicContact CB-CD2 4.49Å; E101-F362 WeakPolarHBondContact O-CA 3.14Å; E101-E363 PolarHBondContact O-N 2.8Å; E101-E363 VanDerWaalsContact O-N 3.08Å; E101-R373 IonicContact OE1-CZ 3.47Å; E101-R373 IonicContact OE1-NH1 2.99Å; E101-R373 PolarHBondContact OE1-NH1 3.05Å; E101-R373 IonicContact OE1-NH2 3.93Å; E101-R373 PolarHBondContact OE1-NH2 3.22Å; E101-I377 HydrophobicContact CG-CD1 4.43Å; E101-R380 IonicContact OE1-CZ 3.48Å; E101-R380 IonicContact OE1-NH1 3.14Å; E101-R380 PolarHBondContact OE1-NH1 2.72Å; E101-R380 VanDerWaalsContact OE1-NH1 3.13Å; E101-R380 IonicContact OE2-CZ 3.94Å; E101-R380 IonicContact OE2-NE 2.67Å; E101-R380 IonicContact OE2-NH1 3Å; E101-R380 PolarHBondContact OE2-NH1 3.09Å; E101-Y381 HydrophobicContact CB-CE2 4.31Å; E101-Y381 WeakPolarHBondContact OE2-CE2 3.4Å; E101-Y381 PolarHBondContact OE2-OH 3.03Å; E101-Y381 VanDerWaalsContact OE2-OH 3.14Å
102G96.8Very high97.7Very high0 Ų037.7 Ų37.70%019%0.194CC..  trans-74.1-172.7-178.400000113.1W100 D107 R373W100-G102 VanDerWaalsContact CZ2-CA 3.45Å; G102-D107 PolarHBondContact N-O 2.89Å; G102-R373 PolarHBondContact O-NH2 3.29Å; G102-R373 VanDerWaalsContact O-NH2 3.15Å
103N96.2Very high97.8Very high4 Ų436.4 Ų36.42%0.02119%0.189CC..SBendtrans-58.4-51.6172.5-171.673.3000110.6P105 W193 G195 G248 W368N103-P105 WeakPolarHBondContact O-CD 3.03Å; N103-W193 HydrophobicContact CB-CB 3.83Å; N103-W193 WeakPolarHBondContact ND2-CB 3.24Å; N103-W193 PolarHBondContact OD1-O 3.39Å; N103-G195 PolarHBondContact ND2-O 3.2Å; N103-G195 WeakPolarHBondContact OD1-CA 3.17Å; N103-G195 PolarHBondContact OD1-N 2.93Å; N103-G248 VanDerWaalsContact ND2-CA 3.33Å; N103-G248 WeakPolarHBondContact ND2-CA 3.43Å; N103-G248 PolarHBondContact ND2-O 2.92Å; N103-W368 WeakPolarHBondContact ND2-CZ3 3.36Å; N103-W368 WeakPolarHBondContact O-CZ3 3.04Å
104D95.8Very high97.8Very high26 Ų2637.9 Ų37.914%0.13920%0.198CC..SBendtrans-66.7123.2170.2-177.5-0.4000111.4N106 D107 V249D104-N106 PolarHBondContact O-N 3.02Å; D104-N106 PolarHBondContact OD1-N 3.17Å; D104-N106 PolarHBondContact OD1-ND2 2.64Å; D104-N106 VanDerWaalsContact OD1-ND2 3.08Å; D104-D107 HydrophobicContact CB-CB 4.07Å; D104-D107 PolarHBondContact O-N 3.12Å; D104-V249 HydrophobicContact CB-CG2 4.18Å; D104-V249 WeakPolarHBondContact OD2-CG1 3.41Å
105P95.7Very high97.8Very high23 Ų2335 Ų3515%0.14918%0.18CC..THydrogen-bonded Turntrans-52.1-20.4171.7-23.829.3000116.2N103 P369 R373 R380N103-P105 WeakPolarHBondContact O-CD 3.03Å; P105-P369 HydrophobicContact CG-CG 3.96Å; P105-R373 VanDerWaalsContact CA-NH2 3.32Å; P105-R373 VanDerWaalsContact CB-NH1 3.29Å; P105-R380 PolarHBondContact O-NH1 3.01Å; P105-R380 PolarHBondContact O-NH2 2.71Å; P105-R380 VanDerWaalsContact O-NH2 3.11Å
106N95.7Very high97.8Very high133 Ų13333 Ų3371%0.71117%0.171SC*.THydrogen-bonded Turntrans-93.1-10179-56.4-63.6000113.2D104 T108D104-N106 PolarHBondContact O-N 3.02Å; D104-N106 PolarHBondContact OD1-N 3.17Å; D104-N106 PolarHBondContact OD1-ND2 2.64Å; D104-N106 VanDerWaalsContact OD1-ND2 3.08Å; N106-T108 PolarHBondContact O-N 3.06Å
107D95.5Very high97.8Very high25 Ų2532.2 Ų32.213%0.13417%0.165CC..  trans-93.899.4178.5-168.523.1000109.4W100 G102 D104 R250W100-D107 WeakPolarHBondContact CH2-OD2 3.42Å; G102-D107 PolarHBondContact N-O 2.89Å; D104-D107 HydrophobicContact CB-CB 4.07Å; D104-D107 PolarHBondContact O-N 3.12Å; D107-R250 VanDerWaalsContact CG-NE 3.26Å; D107-R250 IonicContact OD1-CZ 3.66Å; D107-R250 IonicContact OD1-NE 3Å; D107-R250 PolarHBondContact OD1-NE 3.29Å; D107-R250 IonicContact OD1-NH2 2.72Å; D107-R250 PolarHBondContact OD1-NH2 3.5Å; D107-R250 VanDerWaalsContact OD2-CD 3.23Å; D107-R250 WeakPolarHBondContact OD2-CD 3.38Å; D107-R250 IonicContact OD2-CZ 3.11Å; D107-R250 IonicContact OD2-NE 3.85Å; D107-R250 PolarHBondContact OD2-NE 2.79Å; D107-R250 IonicContact OD2-NH2 3.34Å
108T97.6Very high97.8Very high63 Ų6334.7 Ų34.739%0.38718%0.18SC..EExtended strand (participates in β ladder)trans-132.3153.6-175.165.20000110.7W100 E101 N106 Y381W100-T108 CarbonylContact O-C 3.46Å; W100-T108 VanDerWaalsContact O-CA 3.3Å; W100-T108 WeakPolarHBondContact O-CA 3.14Å; E101-T108 HydrophobicContact CG-CG2 4.1Å; N106-T108 PolarHBondContact O-N 3.06Å; T108-Y381 WeakPolarHBondContact CG2-OH 3.47Å
109N97.6Very high97.8Very high63 Ų6338.4 Ų38.434%0.33720%0.196SC..EExtended strand (participates in β ladder)trans-143.6151.5175.4-164.12000110W100W100-N109 HydrophobicContact CB-CB 4.27Å; W100-N109 HydrophobicContact CE3-CB 3.68Å; W100-N109 HydrophobicContact CZ3-CB 4.47Å; W100-N109 PolarHBondContact N-O 3.49Å; W100-N109 PolarHBondContact O-N 3.22Å
110R98.6Very high97.8Very high141 Ų14138 Ų3853%0.53220%0.195SC..EExtended strand (participates in β ladder)trans-129.8126.1175.8-56.5-172175.1-136.7-1.4107.6V96 I98 L99V96-R110 HydrophobicContact CG1-CB 4.44Å; I98-R110 WeakPolarHBondContact O-CA 3.48Å; L99-R110 HydrophobicContact CD2-CB 4.5Å; L99-R110 HydrophobicContact CD2-CG 3.83Å
111L98.7Very high97.8Very high6 Ų640 Ų403%0.03120%0.203CC..EExtended strand (participates in β ladder)trans-127.1127-179.2-63.5168.3000109.8A97 I98 I116 P146 M150A97-L111 PolarHBondContact N-O 2.84Å; I98-L111 HydrophobicContact CB-CB 4.4Å; I98-L111 PolarHBondContact N-O 2.79Å; I98-L111 PolarHBondContact O-N 2.7Å; L111-I116 HydrophobicContact CB-CD1 4.14Å; L111-I116 HydrophobicContact CB-CG1 3.88Å; L111-P146 HydrophobicContact CD1-CB 3.49Å; L111-P146 VanDerWaalsContact CD1-CB 3.49Å; L111-P146 HydrophobicContact CD1-CG 3.93Å; L111-M150 HydrophobicContact CD1-CE 4.46Å
112T98.8Very high97.8Very high25 Ų2541.8 Ų41.815%0.15321%0.21CC..EExtended strand (participates in β ladder)trans-80162.6173.661.80000112G93 D94 K95 S114 E115 I116G93-T112 WeakPolarHBondContact O-CB 3.3Å; D94-T112 WeakPolarHBondContact O-CG2 3.22Å; K95-T112 VanDerWaalsContact O-CA 3.22Å; K95-T112 WeakPolarHBondContact O-CA 3.24Å; T112-S114 VanDerWaalsContact C-N 3.27Å; T112-S114 PolarHBondContact O-N 3.22Å; T112-E115 WeakPolarHBondContact CB-OE2 3.41Å; T112-E115 PolarHBondContact N-OE2 3.21Å; T112-E115 PolarHBondContact O-N 3.08Å; T112-E115 WeakPolarHBondContact OG1-CB 3.36Å; T112-E115 VanDerWaalsContact OG1-CD 3.27Å; T112-E115 VanDerWaalsContact OG1-CG 3.23Å; T112-E115 WeakPolarHBondContact OG1-CG 3.47Å; T112-E115 PolarHBondContact OG1-N 2.86Å; T112-E115 PolarHBondContact OG1-OE2 3Å; T112-I116 VanDerWaalsContact O-CG1 3.31Å; T112-I116 WeakPolarHBondContact O-CG1 3.24Å; T112-I116 PolarHBondContact O-N 2.77Å
113Y98.8Very high97.9Very high0 Ų042 Ų420%021%0.211CC..Hα-helixtrans-58.1-39.9175-81.3-87.6000112.2I83 L84 N87 F92 G93 K95 A97 I116 L117 L353 G356 A357I83-Y113 WeakPolarHBondContact O-CD1 3.09Å; I83-Y113 WeakPolarHBondContact O-CE1 3.17Å; L84-Y113 HydrophobicContact CD2-CD1 4.2Å; N87-Y113 HydrophobicContact CB-CD1 4.08Å; N87-Y113 HydrophobicContact CB-CE1 4.27Å; F92-Y113 HydrophobicContact CB-CD2 4.21Å; F92-Y113 WeakPolarHBondContact O-CB 3.37Å; F92-Y113 WeakPolarHBondContact O-CD2 3.36Å; G93-Y113 PolarHBondContact O-N 3.13Å; K95-Y113 HydrophobicContact CB-CD2 4.33Å; K95-Y113 WeakPolarHBondContact O-CD2 3.41Å; K95-Y113 PolarHBondContact O-N 2.8Å; K95-Y113 VanDerWaalsContact O-N 3.13Å; A97-Y113 HydrophobicContact CB-CD1 4.17Å; A97-Y113 HydrophobicContact CB-CD2 3.61Å; A97-Y113 HydrophobicContact CB-CE1 4.07Å; A97-Y113 HydrophobicContact CB-CE2 3.47Å; A97-Y113 VanDerWaalsContact CB-CE2 3.47Å; A97-Y113 HydrophobicContact CB-CG 3.93Å; Y113-I116 PolarHBondContact O-N 2.8Å; Y113-L117 WeakPolarHBondContact O-CB 3.21Å; Y113-L117 PolarHBondContact O-N 2.94Å; Y113-L353 HydrophobicContact CE1-CB 4.49Å; Y113-L353 HydrophobicContact CE1-CD2 4.38Å; Y113-L353 WeakPolarHBondContact OH-CD2 3.34Å; Y113-G356 WeakPolarHBondContact OH-CA 3.27Å; Y113-A357 PolarHBondContact OH-N 2.73Å; Y113-A357 PolarHBondContact OH-O 2.71Å
114S98.7Very high98Very high38 Ų3841.8 Ų41.827%0.26621%0.21SC..Hα-helixtrans-63.6-44.4177.4-69.70000112.6G93 T112 L117 V118G93-S114 VanDerWaalsContact C-OG 3.28Å; G93-S114 WeakPolarHBondContact CA-OG 3.28Å; G93-S114 WeakPolarHBondContact O-CB 3.13Å; G93-S114 PolarHBondContact O-N 3.26Å; G93-S114 PolarHBondContact O-OG 3.03Å; G93-S114 VanDerWaalsContact O-OG 3.1Å; T112-S114 VanDerWaalsContact C-N 3.27Å; T112-S114 PolarHBondContact O-N 3.22Å; S114-L117 PolarHBondContact O-N 3.44Å; S114-V118 PolarHBondContact O-N 2.88Å; S114-V118 VanDerWaalsContact O-N 3.11Å
115E98.6Very high98.1Very high89 Ų8943.4 Ų43.442%0.41622%0.216SC..Hα-helixtrans-65.8-40.5177.8-71.4165.7134.600111.9T112 L117 V118 K119T112-E115 WeakPolarHBondContact CB-OE2 3.41Å; T112-E115 PolarHBondContact N-OE2 3.21Å; T112-E115 PolarHBondContact O-N 3.08Å; T112-E115 WeakPolarHBondContact OG1-CB 3.36Å; T112-E115 VanDerWaalsContact OG1-CD 3.27Å; T112-E115 VanDerWaalsContact OG1-CG 3.23Å; T112-E115 WeakPolarHBondContact OG1-CG 3.47Å; T112-E115 PolarHBondContact OG1-N 2.86Å; T112-E115 PolarHBondContact OG1-OE2 3Å; E115-L117 VanDerWaalsContact C-N 3.35Å; E115-V118 PolarHBondContact O-N 2.87Å; E115-K119 WeakPolarHBondContact O-CG 3.46Å; E115-K119 PolarHBondContact O-N 2.97Å
116I98.8Very high98.3Very high2 Ų242.3 Ų42.31%0.0121%0.209CC..Hα-helixtrans-62.5-44.2174.8-67.5175.5000110L84 A97 I98 L111 T112 Y113 V118 K119 V120 M150 L153L84-I116 HydrophobicContact CD1-CG2 4.11Å; L84-I116 HydrophobicContact CD2-CB 4.16Å; L84-I116 HydrophobicContact CD2-CG2 3.55Å; A97-I116 HydrophobicContact CB-CD1 3.53Å; I98-I116 HydrophobicContact CB-CD1 4.47Å; I98-I116 HydrophobicContact CD1-CD1 3.64Å; I98-I116 HydrophobicContact CG1-CD1 3.89Å; L111-I116 HydrophobicContact CB-CD1 4.14Å; L111-I116 HydrophobicContact CB-CG1 3.88Å; T112-I116 VanDerWaalsContact O-CG1 3.31Å; T112-I116 WeakPolarHBondContact O-CG1 3.24Å; T112-I116 PolarHBondContact O-N 2.77Å; Y113-I116 PolarHBondContact O-N 2.8Å; I116-V118 VanDerWaalsContact C-N 3.34Å; I116-V118 PolarHBondContact O-N 2.79Å; I116-K119 PolarHBondContact O-N 2.83Å; I116-V120 HydrophobicContact CG2-CG2 3.85Å; I116-V120 VanDerWaalsContact O-CB 3.32Å; I116-V120 WeakPolarHBondContact O-CB 3.46Å; I116-V120 VanDerWaalsContact O-CG2 3.24Å; I116-V120 WeakPolarHBondContact O-CG2 3.23Å; I116-V120 PolarHBondContact O-N 2.81Å; I116-M150 HydrophobicContact CG2-CG 4.14Å; I116-L153 HydrophobicContact CG2-CD1 4.29Å
117L98.7Very high98.4Very high20 Ų2036 Ų3611%0.10518%0.175CC..Hα-helixtrans-56.7-46.5177.7178.356.3000112.1L84 D85 V88 Y113 S114 E115 V120 K121L84-L117 HydrophobicContact CB-CB 4.25Å; L84-L117 HydrophobicContact CB-CD1 3.87Å; L84-L117 HydrophobicContact CD1-CB 4.49Å; L84-L117 HydrophobicContact CD1-CD1 4.2Å; D85-L117 WeakPolarHBondContact OD2-CD1 3.36Å; V88-L117 HydrophobicContact CG2-CD2 4.08Å; Y113-L117 WeakPolarHBondContact O-CB 3.21Å; Y113-L117 PolarHBondContact O-N 2.94Å; S114-L117 PolarHBondContact O-N 3.44Å; E115-L117 VanDerWaalsContact C-N 3.35Å; L117-V120 PolarHBondContact O-N 3.03Å; L117-K121 HydrophobicContact CD1-CD 4.42Å; L117-K121 HydrophobicContact CD1-CG 4.32Å; L117-K121 WeakPolarHBondContact O-CG 3.43Å; L117-K121 PolarHBondContact O-N 3.26Å
118V98.5Very high98.5Very high52 Ų5237 Ų3732%0.31518%0.179SC..Hα-helixtrans-59.6-49.2176.4169.80000111.1S114 E115 I116 K121 R122 E276S114-V118 PolarHBondContact O-N 2.88Å; S114-V118 VanDerWaalsContact O-N 3.11Å; E115-V118 PolarHBondContact O-N 2.87Å; I116-V118 VanDerWaalsContact C-N 3.34Å; I116-V118 PolarHBondContact O-N 2.79Å; V118-K121 PolarHBondContact O-N 2.78Å; V118-R122 WeakPolarHBondContact O-CG 3.23Å; V118-R122 PolarHBondContact O-N 2.7Å; V118-E276 HydrophobicContact CG1-CB 4.06Å; V118-E276 HydrophobicContact CG1-CG 4.4Å
119K98.6Very high98.4Very high80 Ų8038.7 Ų38.735%0.34819%0.186SC..Hα-helixtrans-64.2-43.4-179.5-70.8172.3-177.2-77.40111.9E115 I116 K121 R122 I123 M150E115-K119 WeakPolarHBondContact O-CG 3.46Å; E115-K119 PolarHBondContact O-N 2.97Å; I116-K119 PolarHBondContact O-N 2.83Å; K119-K121 PolarHBondContact O-N 3.1Å; K119-R122 PolarHBondContact O-N 3.26Å; K119-R122 VanDerWaalsContact O-N 3.17Å; K119-I123 WeakPolarHBondContact O-CD1 3.4Å; K119-I123 VanDerWaalsContact O-CG1 3.25Å; K119-I123 WeakPolarHBondContact O-CG1 3.36Å; K119-I123 PolarHBondContact O-N 2.94Å; K119-M150 HydrophobicContact CB-SD 3.46Å; K119-M150 WeakPolarHBondContact CB-SD 3.26Å; K119-M150 HydrophobicContact CD-CE 3.94Å; K119-M150 HydrophobicContact CD-SD 3.54Å; K119-M150 VanDerWaalsContact CD-SD 3.54Å; K119-M150 HydrophobicContact CG-SD 4.14Å
120V98.8Very high98.4Very high0 Ų037.1 Ų37.10%018%0.176CC..Hα-helixtrans-62.3-40.1178168.40000111.6L84 I116 L117 R122 I123 G124 M150 L153 A154 R157L84-V120 HydrophobicContact CD1-CB 3.84Å; L84-V120 HydrophobicContact CD1-CG1 3.89Å; L84-V120 HydrophobicContact CD1-CG2 3.82Å; I116-V120 HydrophobicContact CG2-CG2 3.85Å; I116-V120 VanDerWaalsContact O-CB 3.32Å; I116-V120 WeakPolarHBondContact O-CB 3.46Å; I116-V120 VanDerWaalsContact O-CG2 3.24Å; I116-V120 WeakPolarHBondContact O-CG2 3.23Å; I116-V120 PolarHBondContact O-N 2.81Å; L117-V120 PolarHBondContact O-N 3.03Å; V120-R122 VanDerWaalsContact C-N 3.35Å; V120-R122 PolarHBondContact O-N 3.29Å; V120-I123 PolarHBondContact O-N 2.84Å; V120-G124 PolarHBondContact O-N 3.4Å; V120-M150 HydrophobicContact CG2-CB 3.87Å; V120-M150 HydrophobicContact CG2-CG 4.02Å; V120-L153 HydrophobicContact CG1-CB 4.15Å; V120-L153 HydrophobicContact CG2-CB 3.95Å; V120-L153 HydrophobicContact CG2-CD1 4.39Å; V120-A154 HydrophobicContact CG1-CB 4.19Å; V120-R157 HydrophobicContact CG1-CB 4.46Å
121K98.8Very high98.3Very high50 Ų5031.7 Ų31.722%0.21716%0.164CC..Hα-helixtrans-60.2-42.8173.5-76.6179.9176.5-175.70112.1L117 V118 K119 G124 K125 T278 C280L117-K121 HydrophobicContact CD1-CD 4.42Å; L117-K121 HydrophobicContact CD1-CG 4.32Å; L117-K121 WeakPolarHBondContact O-CG 3.43Å; L117-K121 PolarHBondContact O-N 3.26Å; V118-K121 PolarHBondContact O-N 2.78Å; K119-K121 PolarHBondContact O-N 3.1Å; K121-G124 PolarHBondContact O-N 3.32Å; K121-K125 WeakPolarHBondContact O-CB 3.5Å; K121-K125 PolarHBondContact O-N 3.41Å; K121-T278 HydrophobicContact CB-CG2 4.3Å; K121-C280 HydrophobicContact CB-CB 3.98Å; K121-C280 HydrophobicContact CG-CB 4.13Å; K121-C280 WeakPolarHBondContact O-CB 3.42Å
122R98.6Very high98.2Very high37 Ų3731.7 Ų31.714%0.1416%0.164CC..Hα-helixtrans-66-40.8177.7-64.9172.675.4-177.9-0.3112.3V118 K119 V120 K125 M126 I271 I274 E276 T278V118-R122 WeakPolarHBondContact O-CG 3.23Å; V118-R122 PolarHBondContact O-N 2.7Å; K119-R122 PolarHBondContact O-N 3.26Å; K119-R122 VanDerWaalsContact O-N 3.17Å; V120-R122 VanDerWaalsContact C-N 3.35Å; V120-R122 PolarHBondContact O-N 3.29Å; R122-K125 PolarHBondContact O-N 3.48Å; R122-M126 PolarHBondContact O-N 3.18Å; R122-I271 HydrophobicContact CB-CD1 4.21Å; R122-I271 PolarHBondContact NH2-O 2.86Å; R122-I274 HydrophobicContact CB-CG2 4.1Å; R122-I274 HydrophobicContact CG-CG2 4.05Å; R122-I274 VanDerWaalsContact CZ-O 3.28Å; R122-I274 PolarHBondContact NE-O 3.48Å; R122-I274 PolarHBondContact NH2-O 2.82Å; R122-I274 WeakPolarHBondContact O-CD1 3.36Å; R122-E276 IonicContact NH1-OE1 2.9Å; R122-T278 HydrophobicContact CG-CG2 3.86Å
123I98.6Very high98.2Very high4 Ų437 Ų372%0.02118%0.181CC..Hα-helixtrans-67-43176.4-60.5161.6000110.5K119 V120 K125 M126 L127 M150 A154 W267 I271K119-I123 WeakPolarHBondContact O-CD1 3.4Å; K119-I123 VanDerWaalsContact O-CG1 3.25Å; K119-I123 WeakPolarHBondContact O-CG1 3.36Å; K119-I123 PolarHBondContact O-N 2.94Å; V120-I123 PolarHBondContact O-N 2.84Å; I123-K125 VanDerWaalsContact C-N 3.28Å; I123-K125 PolarHBondContact O-N 3.33Å; I123-M126 HydrophobicContact CG2-CE 4.1Å; I123-M126 WeakPolarHBondContact O-CB 3.41Å; I123-M126 PolarHBondContact O-N 3.24Å; I123-L127 HydrophobicContact CG2-CD1 4.5Å; I123-L127 WeakPolarHBondContact O-CG 3.37Å; I123-L127 PolarHBondContact O-N 3.48Å; I123-M150 HydrophobicContact CD1-CB 3.55Å; I123-A154 HydrophobicContact CB-CB 3.7Å; I123-A154 HydrophobicContact CG2-CB 3.44Å; I123-A154 VanDerWaalsContact CG2-CB 3.44Å; I123-W267 HydrophobicContact CB-CH2 4.37Å; I123-W267 HydrophobicContact CD1-CH2 3.65Å; I123-W267 HydrophobicContact CD1-CZ2 3.54Å; I123-W267 HydrophobicContact CG1-CH2 3.6Å; I123-W267 HydrophobicContact CG1-CZ2 3.43Å; I123-W267 VanDerWaalsContact CG1-CZ2 3.43Å; I123-W267 HydrophobicContact CG2-CH2 3.79Å; I123-W267 HydrophobicContact CG2-CZ2 4.47Å; I123-W267 HydrophobicContact CG2-CZ3 4.47Å; I123-I271 HydrophobicContact CG1-CD1 4.22Å
124G98.6Very high98.1Very high0 Ų041.3 Ų41.30%020%0.2CC..Hα-helixtrans-57.1-44.7173.500000111V120 K121 M126 L127 E128V120-G124 PolarHBondContact O-N 3.4Å; K121-G124 PolarHBondContact O-N 3.32Å; G124-M126 PolarHBondContact O-N 3.05Å; G124-L127 WeakPolarHBondContact O-CB 3.36Å; G124-L127 PolarHBondContact O-N 2.93Å; G124-E128 WeakPolarHBondContact O-CG 3.46Å; G124-E128 PolarHBondContact O-N 2.9Å
125K98.6Very high98Very high61 Ų6142 Ų4227%0.26521%0.213SC..Hα-helixtrans-64-38.6176.5-170.658.1178.7-179.50113.4K121 R122 I123 E128 N129 I274 T278K121-K125 WeakPolarHBondContact O-CB 3.5Å; K121-K125 PolarHBondContact O-N 3.41Å; R122-K125 PolarHBondContact O-N 3.48Å; I123-K125 VanDerWaalsContact C-N 3.28Å; I123-K125 PolarHBondContact O-N 3.33Å; K125-E128 WeakPolarHBondContact CD-OE2 3.25Å; K125-E128 IonicContact NZ-OE2 2.85Å; K125-E128 PolarHBondContact NZ-OE2 3.14Å; K125-E128 PolarHBondContact O-N 3.35Å; K125-N129 WeakPolarHBondContact O-CB 3.23Å; K125-N129 PolarHBondContact O-N 3.34Å; K125-N129 PolarHBondContact O-OD1 3.24Å; K125-I274 HydrophobicContact CB-CD1 4.25Å; K125-I274 HydrophobicContact CB-CG2 4.06Å; K125-I274 HydrophobicContact CG-CD1 4.31Å; K125-I274 HydrophobicContact CG-CG2 4.05Å; K125-T278 HydrophobicContact CB-CG2 4.42Å
126M98.2Very high98Very high0 Ų040.4 Ų40.40%021%0.207CC..Hα-helixtrans-59.1-47.1173.1174.4-174.276.300111.2R122 I123 G124 N129 F130 I187 V223 W267 I270 I271 I274R122-M126 PolarHBondContact O-N 3.18Å; I123-M126 HydrophobicContact CG2-CE 4.1Å; I123-M126 WeakPolarHBondContact O-CB 3.41Å; I123-M126 PolarHBondContact O-N 3.24Å; G124-M126 PolarHBondContact O-N 3.05Å; M126-N129 PolarHBondContact O-N 2.81Å; M126-F130 HydrophobicContact CG-CD2 3.99Å; M126-F130 HydrophobicContact CG-CE2 3.73Å; M126-F130 WeakPolarHBondContact O-CD2 3.27Å; M126-F130 PolarHBondContact O-N 3.32Å; M126-F130 VanDerWaalsContact O-N 3.08Å; M126-F130 HydrophobicContact SD-CE2 4.34Å; M126-I187 HydrophobicContact CE-CD1 3.85Å; M126-V223 HydrophobicContact CE-CG1 4.34Å; M126-V223 HydrophobicContact SD-CG1 4.12Å; M126-W267 HydrophobicContact CE-CE3 4Å; M126-W267 HydrophobicContact CE-CH2 4.33Å; M126-W267 HydrophobicContact CE-CZ3 3.83Å; M126-I270 HydrophobicContact CB-CG2 4.42Å; M126-I270 HydrophobicContact CG-CG2 3.71Å; M126-I270 HydrophobicContact SD-CB 4.39Å; M126-I270 HydrophobicContact SD-CD1 4.3Å; M126-I270 HydrophobicContact SD-CG2 4.16Å; M126-I271 HydrophobicContact CB-CD1 4.08Å; M126-I271 HydrophobicContact SD-CD1 4.04Å; M126-I271 HydrophobicContact SD-CG1 4.13Å; M126-I274 HydrophobicContact CB-CD1 3.77Å
127L98.3Very high97.9Very high0 Ų040.8 Ų40.80%021%0.21CC..Hα-helixtrans-62.1-45.1177.7-67.1172.8000111.4I123 G124 N129 F130 G131 I132 V138 A154 I158 I187I123-L127 HydrophobicContact CG2-CD1 4.5Å; I123-L127 WeakPolarHBondContact O-CG 3.37Å; I123-L127 PolarHBondContact O-N 3.48Å; G124-L127 WeakPolarHBondContact O-CB 3.36Å; G124-L127 PolarHBondContact O-N 2.93Å; L127-N129 VanDerWaalsContact C-N 3.33Å; L127-N129 PolarHBondContact O-N 2.82Å; L127-F130 CarbonylContact O-C 3.51Å; L127-F130 PolarHBondContact O-N 3.36Å; L127-F130 VanDerWaalsContact O-N 3.12Å; L127-G131 PolarHBondContact O-N 2.98Å; L127-I132 HydrophobicContact CB-CB 4.07Å; L127-I132 HydrophobicContact CB-CG1 4.2Å; L127-I132 HydrophobicContact CB-CG2 4.48Å; L127-I132 HydrophobicContact CD2-CG1 4.28Å; L127-I132 VanDerWaalsContact O-CB 3.31Å; L127-I132 WeakPolarHBondContact O-CB 3.45Å; L127-I132 WeakPolarHBondContact O-CG1 3.31Å; L127-I132 PolarHBondContact O-N 2.94Å; L127-V138 HydrophobicContact CD2-CG1 4.48Å; L127-V138 HydrophobicContact CD2-CG2 4.32Å; L127-A154 HydrophobicContact CD1-CB 4.22Å; L127-I158 HydrophobicContact CB-CD1 3.61Å; L127-I158 HydrophobicContact CD1-CD1 4.02Å; L127-I158 HydrophobicContact CG-CD1 4.49Å; L127-I187 HydrophobicContact CD2-CD1 3.84Å
128E97.9Very high97.9Very high45 Ų4539.8 Ų39.821%0.2121%0.205CC..Hα-helixtrans-57.7-43.8175-73.7178.4173.500112.5G124 K125 F130 G131 R133 I158G124-E128 WeakPolarHBondContact O-CG 3.46Å; G124-E128 PolarHBondContact O-N 2.9Å; K125-E128 WeakPolarHBondContact CD-OE2 3.25Å; K125-E128 IonicContact NZ-OE2 2.85Å; K125-E128 PolarHBondContact NZ-OE2 3.14Å; K125-E128 PolarHBondContact O-N 3.35Å; E128-F130 PolarHBondContact O-N 3.07Å; E128-G131 WeakPolarHBondContact O-CA 3.43Å; E128-G131 PolarHBondContact O-N 3.47Å; E128-R133 PolarHBondContact O-NH1 3.26Å; E128-I158 HydrophobicContact CG-CG2 4.25Å
129N96.7Very high97.9Very high100 Ų10037.4 Ų37.454%0.53519%0.19SC..Hα-helixtrans-64.4-30.4178.3-72.1-9.5000111.8K125 M126 L127 G131K125-N129 WeakPolarHBondContact O-CB 3.23Å; K125-N129 PolarHBondContact O-N 3.34Å; K125-N129 PolarHBondContact O-OD1 3.24Å; M126-N129 PolarHBondContact O-N 2.81Å; L127-N129 VanDerWaalsContact C-N 3.33Å; L127-N129 PolarHBondContact O-N 2.82Å; N129-G131 PolarHBondContact O-N 3.5Å
130F96Very high97.9Very high29 Ų2933.6 Ų33.613%0.12717%0.174CC..THydrogen-bonded Turntrans-78-1.7170.5-72.9-45.1000114.5M126 L127 E128 I185 R221 V223 I270M126-F130 HydrophobicContact CG-CD2 3.99Å; M126-F130 HydrophobicContact CG-CE2 3.73Å; M126-F130 WeakPolarHBondContact O-CD2 3.27Å; M126-F130 PolarHBondContact O-N 3.32Å; M126-F130 VanDerWaalsContact O-N 3.08Å; M126-F130 HydrophobicContact SD-CE2 4.34Å; L127-F130 CarbonylContact O-C 3.51Å; L127-F130 PolarHBondContact O-N 3.36Å; L127-F130 VanDerWaalsContact O-N 3.12Å; E128-F130 PolarHBondContact O-N 3.07Å; F130-I185 HydrophobicContact CB-CD1 4.1Å; F130-I185 HydrophobicContact CD2-CD1 3.6Å; F130-I185 HydrophobicContact CE2-CD1 4.25Å; F130-I185 HydrophobicContact CG-CD1 4.03Å; F130-R221 PolarHBondContact O-NH1 2.97Å; F130-V223 HydrophobicContact CD2-CG2 4.25Å; F130-V223 HydrophobicContact CE2-CG2 3.54Å; F130-V223 HydrophobicContact CZ-CG2 4.22Å; F130-I270 HydrophobicContact CE2-CD1 3.81Å; F130-I270 HydrophobicContact CZ-CD1 3.52Å; F130-I270 HydrophobicContact CZ-CG1 4.24Å
131G96.2Very high97.9Very high28 Ų2833.6 Ų33.629%0.28917%0.174SC..THydrogen-bonded Turntrans90.79.9176.700000114L127 E128 N129L127-G131 PolarHBondContact O-N 2.98Å; E128-G131 WeakPolarHBondContact O-CA 3.43Å; E128-G131 PolarHBondContact O-N 3.47Å; N129-G131 PolarHBondContact O-N 3.5Å
132I98.1Very high97.8Very high5 Ų531.2 Ų31.23%0.02616%0.163CC..  trans-68.4131.8174.1-55.7-58.2000109L127 D136 V138 I158 A160 S184 I185L127-I132 HydrophobicContact CB-CB 4.07Å; L127-I132 HydrophobicContact CB-CG1 4.2Å; L127-I132 HydrophobicContact CB-CG2 4.48Å; L127-I132 HydrophobicContact CD2-CG1 4.28Å; L127-I132 VanDerWaalsContact O-CB 3.31Å; L127-I132 WeakPolarHBondContact O-CB 3.45Å; L127-I132 WeakPolarHBondContact O-CG1 3.31Å; L127-I132 PolarHBondContact O-N 2.94Å; I132-D136 HydrophobicContact CG2-CB 4.06Å; I132-V138 HydrophobicContact CD1-CG2 4.35Å; I132-V138 HydrophobicContact CG1-CG2 4.37Å; I132-V138 HydrophobicContact CG2-CG2 3.98Å; I132-I158 HydrophobicContact CB-CD1 4.29Å; I132-I158 HydrophobicContact CG2-CD1 3.84Å; I132-A160 HydrophobicContact CG2-CB 3.67Å; I132-S184 WeakPolarHBondContact CD1-OG 3.32Å; I132-I185 HydrophobicContact CD1-CB 4.26Å; I132-I185 HydrophobicContact CD1-CG2 3.63Å; I132-I185 HydrophobicContact CG1-CG2 4.11Å
133R97.2Very high97.7Very high138 Ų13829.7 Ų29.752%0.52116%0.158SC..  trans-129.8175.3178.2-62-63.5179-89.41.3110.1E128 G135 D136E128-R133 PolarHBondContact O-NH1 3.26Å; R133-G135 PolarHBondContact O-N 2.93Å; R133-D136 PolarHBondContact N-OD2 3.07Å; R133-D136 WeakPolarHBondContact O-CB 3.25Å; R133-D136 PolarHBondContact O-N 2.72Å; R133-D136 VanDerWaalsContact O-N 3.08Å
134K98Very high97.6Very high90 Ų9030 Ų3039%0.39116%0.16SC..THydrogen-bonded Turntrans-49.7129.4173.4-177.6-178.9173.2173.40111.2D136 G159 E283 V285 D289K134-D136 VanDerWaalsContact C-N 3.31Å; K134-D136 PolarHBondContact O-N 3.28Å; K134-G159 CarbonylContact C-O 3.58Å; K134-G159 VanDerWaalsContact CA-O 3.28Å; K134-G159 WeakPolarHBondContact CA-O 3.3Å; K134-E283 HydrophobicContact CB-CG 4.21Å; K134-E283 HydrophobicContact CD-CG 3.99Å; K134-E283 HydrophobicContact CG-CG 4.33Å; K134-V285 HydrophobicContact CD-CG1 4.06Å; K134-V285 HydrophobicContact CG-CG1 4.36Å; K134-D289 WeakPolarHBondContact CE-OD2 3.49Å; K134-D289 IonicContact NZ-OD2 3.53Å; K134-D289 PolarHBondContact NZ-OD2 2.63Å
135G96.5Very high97.6Very high52 Ų5230 Ų3054%0.53616%0.16SC..THydrogen-bonded Turntrans84.6-13.9179.400000115.8R133 G159R133-G135 PolarHBondContact O-N 2.93Å; G135-G159 PolarHBondContact N-O 3.17Å
136D97.8Very high97.6Very high56 Ų5627.1 Ų27.130%0.29915%0.148SC..  trans-66.9145.6171.1-72.4-35.2000110.4I132 R133 K134 V161I132-D136 HydrophobicContact CG2-CB 4.06Å; R133-D136 PolarHBondContact N-OD2 3.07Å; R133-D136 WeakPolarHBondContact O-CB 3.25Å; R133-D136 PolarHBondContact O-N 2.72Å; R133-D136 VanDerWaalsContact O-N 3.08Å; K134-D136 VanDerWaalsContact C-N 3.31Å; K134-D136 PolarHBondContact O-N 3.28Å; D136-V161 PolarHBondContact O-N 3.18Å
137C98Very high97.6Very high9 Ų928.6 Ų28.66%0.06115%0.154CC..EExtended strand (participates in β ladder)trans-99.5129.4178.7-163.50000112.8V161 A181 C183 S184C137-V161 CarbonylContact C-O 3.59Å; C137-V161 VanDerWaalsContact CA-O 3.24Å; C137-V161 WeakPolarHBondContact CA-O 3.46Å; C137-V161 HydrophobicContact CB-CB 4.45Å; C137-A181 WeakPolarHBondContact CB-O 3.44Å; C137-C183 VanDerWaalsContact O-CA 3.24Å; C137-C183 WeakPolarHBondContact O-CA 3.17Å; C137-C183 VanDerWaalsContact SG-SG 3.62Å; C137-S184 PolarHBondContact O-N 2.82Å
138V98.7Very high97.6Very high0 Ų028.6 Ų28.60%015%0.154CC..EExtended strand (participates in β ladder)trans-107.4121.7176.6175.80000109.6L127 I132 I140 V161 H162 T163 I185 I187L127-V138 HydrophobicContact CD2-CG1 4.48Å; L127-V138 HydrophobicContact CD2-CG2 4.32Å; I132-V138 HydrophobicContact CD1-CG2 4.35Å; I132-V138 HydrophobicContact CG1-CG2 4.37Å; I132-V138 HydrophobicContact CG2-CG2 3.98Å; V138-I140 HydrophobicContact CG1-CG1 4.1Å; V138-V161 PolarHBondContact N-O 2.89Å; V138-H162 CarbonylContact O-C 3.44Å; V138-H162 WeakPolarHBondContact O-CA 3.44Å; V138-T163 PolarHBondContact O-N 3.27Å; V138-I185 HydrophobicContact CB-CG2 4.17Å; V138-I185 HydrophobicContact CG1-CG2 3.9Å; V138-I185 HydrophobicContact CG2-CG2 3.8Å; V138-I187 HydrophobicContact CG1-CG1 4.31Å
139A98.5Very high97.6Very high1 Ų126.5 Ų26.51%0.00815%0.145CC..EExtended strand (participates in β ladder)trans-82.9133.3171.500000110.2T163 I178 C183 I185 L186 I187A139-T163 HydrophobicContact CB-CG2 4.27Å; A139-I178 HydrophobicContact CB-CD1 4.48Å; A139-I178 HydrophobicContact CB-CG1 3.88Å; A139-C183 HydrophobicContact CB-CB 3.89Å; A139-I185 PolarHBondContact N-O 3.33Å; A139-L186 HydrophobicContact CB-CD1 3.68Å; A139-L186 CarbonylContact O-C 3.5Å; A139-L186 WeakPolarHBondContact O-CA 3.46Å; A139-I187 PolarHBondContact O-N 3.05Å
140I98.7Very high97.7Very high0 Ų021.9 Ų21.90%012%0.12CC..EExtended strand (participates in β ladder)trans-124.3120.7178.5-48.1171.2000109.1V138 M142 L148 T151 M152 H162 T163 V164 V165 I187V138-I140 HydrophobicContact CG1-CG1 4.1Å; I140-M142 HydrophobicContact CG2-CB 4.31Å; I140-M142 HydrophobicContact CG2-CG 3.97Å; I140-M142 HydrophobicContact CG2-SD 3.98Å; I140-L148 HydrophobicContact CB-CD1 4.41Å; I140-L148 HydrophobicContact CG2-CD1 3.49Å; I140-L148 VanDerWaalsContact CG2-CD1 3.49Å; I140-T151 HydrophobicContact CD1-CG2 3.61Å; I140-T151 HydrophobicContact CG1-CG2 3.93Å; I140-T151 HydrophobicContact CG2-CG2 4.45Å; I140-M152 HydrophobicContact CD1-CG 3.99Å; I140-H162 HydrophobicContact CD1-CB 3.86Å; I140-T163 PolarHBondContact N-O 3.11Å; I140-V164 HydrophobicContact CB-CG2 4.38Å; I140-V164 HydrophobicContact CD1-CG2 4.26Å; I140-V164 CarbonylContact O-C 3.5Å; I140-V164 WeakPolarHBondContact O-CA 3.4Å; I140-V165 PolarHBondContact O-N 3.09Å; I140-I187 CarbonylContact C-O 3.53Å; I140-I187 WeakPolarHBondContact CA-O 3.46Å
141Y97.8Very high97.9Very high0 Ų020.5 Ų20.50%011%0.114CC..EExtended strand (participates in β ladder)trans-13073.8-178.4-175-111.3000109.7V165 F166 G167 F169 L174 I187 T188 L201 I204 A205Y141-V165 HydrophobicContact CD2-CB 4.03Å; Y141-V165 HydrophobicContact CD2-CG1 4.03Å; Y141-V165 WeakPolarHBondContact CD2-O 3.44Å; Y141-V165 HydrophobicContact CE2-CG1 4.35Å; Y141-F166 VanDerWaalsContact CE2-O 3.26Å; Y141-F166 WeakPolarHBondContact CE2-O 3.36Å; Y141-G167 PolarHBondContact OH-O 3.24Å; Y141-F169 HydrophobicContact CE2-CB 4.45Å; Y141-F169 PolarHBondContact OH-O 2.86Å; Y141-L174 HydrophobicContact CD1-CD2 3.91Å; Y141-L174 HydrophobicContact CD2-CD1 4.21Å; Y141-L174 HydrophobicContact CD2-CD2 4.06Å; Y141-L174 HydrophobicContact CE1-CD2 4.28Å; Y141-L174 HydrophobicContact CE2-CD2 4.4Å; Y141-L174 HydrophobicContact CG-CD1 4.33Å; Y141-L174 HydrophobicContact CG-CD2 3.79Å; Y141-I187 PolarHBondContact N-O 3.21Å; Y141-T188 VanDerWaalsContact O-CA 3.28Å; Y141-T188 WeakPolarHBondContact O-CA 3.33Å; Y141-T188 PolarHBondContact O-OG1 3.31Å; Y141-T188 VanDerWaalsContact O-OG1 3.08Å; Y141-L201 HydrophobicContact CD1-CB 4.44Å; Y141-L201 HydrophobicContact CD1-CD2 4.13Å; Y141-L201 HydrophobicContact CE1-CB 4.16Å; Y141-L201 HydrophobicContact CE1-CD2 3.46Å; Y141-L201 VanDerWaalsContact CE1-CD2 3.46Å; Y141-L201 HydrophobicContact CE1-CG 4.41Å; Y141-I204 HydrophobicContact CE1-CB 4.11Å; Y141-I204 HydrophobicContact CE1-CG2 4.02Å; Y141-I204 WeakPolarHBondContact OH-CG2 3.39Å; Y141-A205 HydrophobicContact CD1-CB 4.45Å
142M97.9Very high98Very high0 Ų019.2 Ų19.20%010%0.1CC..  trans-127.8157.3-171.6-67.2-177.873.600110.8I140 I145 E147 L148 I187 F225I140-M142 HydrophobicContact CG2-CB 4.31Å; I140-M142 HydrophobicContact CG2-CG 3.97Å; I140-M142 HydrophobicContact CG2-SD 3.98Å; M142-I145 HydrophobicContact CE-CD1 3.75Å; M142-I145 HydrophobicContact CE-CG1 4.23Å; M142-E147 HydrophobicContact CE-CB 3.73Å; M142-L148 HydrophobicContact CB-CB 4.04Å; M142-L148 HydrophobicContact CB-CD1 4.29Å; M142-I187 HydrophobicContact SD-CG2 3.66Å; M142-F225 HydrophobicContact CE-CB 3.79Å; M142-F225 HydrophobicContact CE-CD1 4.31Å; M142-F225 HydrophobicContact CE-CG 4.12Å
143P95.8Very high98Very high6 Ų619 Ų194%0.03910%0.099CC..  trans-72.8175.2170.832.9-32.7000111I145 L148 A189 T192 L201 E363P143-I145 HydrophobicContact CB-CG2 4.44Å; P143-I145 HydrophobicContact CG-CD1 4.07Å; P143-I145 HydrophobicContact CG-CG1 4.09Å; P143-I145 HydrophobicContact CG-CG2 3.9Å; P143-I145 PolarHBondContact O-N 3.09Å; P143-L148 VanDerWaalsContact O-CD2 3.3Å; P143-L148 WeakPolarHBondContact O-CD2 3.36Å; P143-A189 HydrophobicContact CG-CB 4.44Å; P143-T192 HydrophobicContact CB-CG2 4.06Å; P143-L201 HydrophobicContact CB-CD1 4.48Å; P143-L201 HydrophobicContact CG-CD1 4.18Å; P143-E363 HydrophobicContact CB-CG 4.18Å; P143-E363 WeakPolarHBondContact CB-OE1 3.49Å
144M96.7Very high98.1Very high9 Ų912.5 Ų12.54%0.0448%0.075CC..SBendtrans-72.971176.9-77.4-62.4-73.200112.4W100 L148 A337 D338 A339 V348 V361 F362W100-M144 PolarHBondContact NE1-O 3.29Å; M144-L148 HydrophobicContact SD-CD2 3.91Å; M144-A337 WeakPolarHBondContact CE-O 3.22Å; M144-D338 HydrophobicContact CG-CB 4.22Å; M144-D338 VanDerWaalsContact CG-OD2 3.28Å; M144-D338 WeakPolarHBondContact CG-OD2 3.47Å; M144-D338 HydrophobicContact SD-CB 4.49Å; M144-A339 HydrophobicContact CE-CB 4.39Å; M144-A339 HydrophobicContact SD-CB 3.69Å; M144-A339 PolarHBondContact SD-N 3.19Å; M144-V348 HydrophobicContact CE-CG1 3.97Å; M144-V348 HydrophobicContact CE-CG2 4.42Å; M144-V361 HydrophobicContact CE-CG1 4.02Å; M144-F362 VanDerWaalsContact CB-O 3.31Å; M144-F362 WeakPolarHBondContact CB-O 3.41Å
145I97.5Very high98.1Very high0 Ų08.2 Ų8.20%06%0.056CC..SBendtrans-118.2159177.961.2172.8000110.8W100 M142 P143 E147 L148 F225 H227 E363W100-I145 HydrophobicContact CZ2-CG2 3.83Å; M142-I145 HydrophobicContact CE-CD1 3.75Å; M142-I145 HydrophobicContact CE-CG1 4.23Å; P143-I145 HydrophobicContact CB-CG2 4.44Å; P143-I145 HydrophobicContact CG-CD1 4.07Å; P143-I145 HydrophobicContact CG-CG1 4.09Å; P143-I145 HydrophobicContact CG-CG2 3.9Å; P143-I145 PolarHBondContact O-N 3.09Å; I145-E147 HydrophobicContact CD1-CB 4.17Å; I145-E147 HydrophobicContact CG1-CB 4.32Å; I145-E147 PolarHBondContact O-N 3.25Å; I145-E147 VanDerWaalsContact O-N 3.14Å; I145-L148 WeakPolarHBondContact O-CB 3.48Å; I145-L148 PolarHBondContact O-N 2.92Å; I145-L148 VanDerWaalsContact O-N 3.07Å; I145-F225 HydrophobicContact CD1-CD1 3.52Å; I145-F225 HydrophobicContact CD1-CE1 3.62Å; I145-H227 VanDerWaalsContact CG2-CE1 3.45Å; I145-H227 WeakPolarHBondContact CG2-CE1 3.5Å; I145-E363 HydrophobicContact CG2-CG 4.48Å
146P98.3Very high98.2Very high2 Ų25.9 Ų5.91%0.0133%0.032CC..Hα-helixtrans-55.5-34.9-178.5-27.838.1000113.4W100 L111 L148 L149 M150W100-P146 HydrophobicContact CB-CG 3.82Å; W100-P146 HydrophobicContact CD2-CG 4.25Å; W100-P146 HydrophobicContact CG-CG 3.74Å; L111-P146 HydrophobicContact CD1-CB 3.49Å; L111-P146 VanDerWaalsContact CD1-CB 3.49Å; L111-P146 HydrophobicContact CD1-CG 3.93Å; P146-L148 VanDerWaalsContact C-N 3.29Å; P146-L148 PolarHBondContact O-N 3.48Å; P146-L149 PolarHBondContact O-N 2.95Å; P146-M150 VanDerWaalsContact C-CE 3.47Å; P146-M150 HydrophobicContact CB-CE 3.77Å; P146-M150 WeakPolarHBondContact O-CE 3.08Å; P146-M150 VanDerWaalsContact O-CG 3.31Å; P146-M150 WeakPolarHBondContact O-CG 3.3Å; P146-M150 PolarHBondContact O-N 3.31Å
147E98.2Very high98.3Very high30 Ų303.4 Ų3.414%0.142%0.019CC..Hα-helixtrans-63.9-30.2-180-71.274.6-164.900113.4M142 I145 M150 T151 F225 W267M142-E147 HydrophobicContact CE-CB 3.73Å; I145-E147 HydrophobicContact CD1-CB 4.17Å; I145-E147 HydrophobicContact CG1-CB 4.32Å; I145-E147 PolarHBondContact O-N 3.25Å; I145-E147 VanDerWaalsContact O-N 3.14Å; E147-M150 HydrophobicContact CB-CE 4.43Å; E147-M150 HydrophobicContact CG-CE 3.92Å; E147-T151 VanDerWaalsContact O-CB 3.3Å; E147-T151 WeakPolarHBondContact O-CB 3.45Å; E147-T151 PolarHBondContact O-N 3.02Å; E147-T151 PolarHBondContact O-OG1 2.85Å; E147-F225 HydrophobicContact CB-CD2 4.49Å; E147-F225 HydrophobicContact CB-CE2 4.46Å; E147-F225 VanDerWaalsContact CD-CZ 3.44Å; E147-F225 HydrophobicContact CG-CD2 3.98Å; E147-F225 HydrophobicContact CG-CE1 4.24Å; E147-F225 HydrophobicContact CG-CE2 3.55Å; E147-F225 HydrophobicContact CG-CZ 3.68Å; E147-W267 HydrophobicContact CB-CZ2 4.48Å; E147-W267 HydrophobicContact CG-CZ2 4.29Å
148L98.6Very high98.3Very high0 Ų03.4 Ų3.40%02%0.018CC..Hα-helixtrans-60.6-52.8171.1166.856000110.1I140 M142 P143 M144 I145 P146 M150 T151 M152 V164 A339I140-L148 HydrophobicContact CB-CD1 4.41Å; I140-L148 HydrophobicContact CG2-CD1 3.49Å; I140-L148 VanDerWaalsContact CG2-CD1 3.49Å; M142-L148 HydrophobicContact CB-CB 4.04Å; M142-L148 HydrophobicContact CB-CD1 4.29Å; P143-L148 VanDerWaalsContact O-CD2 3.3Å; P143-L148 WeakPolarHBondContact O-CD2 3.36Å; M144-L148 HydrophobicContact SD-CD2 3.91Å; I145-L148 WeakPolarHBondContact O-CB 3.48Å; I145-L148 PolarHBondContact O-N 2.92Å; I145-L148 VanDerWaalsContact O-N 3.07Å; P146-L148 VanDerWaalsContact C-N 3.29Å; P146-L148 PolarHBondContact O-N 3.48Å; L148-M150 PolarHBondContact O-N 3.44Å; L148-T151 PolarHBondContact O-N 3.08Å; L148-M152 HydrophobicContact CD1-CG 4.4Å; L148-M152 HydrophobicContact CD1-SD 4.23Å; L148-M152 HydrophobicContact CG-SD 4.39Å; L148-M152 WeakPolarHBondContact O-CG 3.37Å; L148-M152 PolarHBondContact O-N 3.41Å; L148-V164 HydrophobicContact CD1-CG1 3.77Å; L148-V164 HydrophobicContact CD1-CG2 4.27Å; L148-A339 HydrophobicContact CD2-CB 3.94Å; L148-A339 HydrophobicContact CG-CB 4.43Å
149L98.7Very high98.3Very high2 Ų23.9 Ų3.91%0.012%0.023CC..Hα-helixtrans-61.8-45.3-179.8-80.765.3000111.1I98 P146 T151 M152 L153 V348 V349 V361I98-L149 HydrophobicContact CD1-CD2 3.79Å; P146-L149 PolarHBondContact O-N 2.95Å; L149-T151 VanDerWaalsContact C-N 3.29Å; L149-T151 PolarHBondContact O-N 3.01Å; L149-M152 WeakPolarHBondContact O-CB 3.3Å; L149-M152 PolarHBondContact O-N 2.84Å; L149-L153 WeakPolarHBondContact O-CG 3.19Å; L149-L153 PolarHBondContact O-N 2.9Å; L149-V348 HydrophobicContact CD2-CG1 4.32Å; L149-V349 HydrophobicContact CD1-CG2 4.31Å; L149-V349 HydrophobicContact CD2-CG2 4.01Å; L149-V349 HydrophobicContact CG-CG1 4.28Å; L149-V349 HydrophobicContact CG-CG2 3.62Å; L149-V361 HydrophobicContact CD1-CG1 4.41Å; L149-V361 HydrophobicContact CD2-CG2 3.78Å
150M98.8Very high98.3Very high3 Ų33.9 Ų3.92%0.0152%0.023CC..Hα-helixtrans-64.8-32.8178.6-67.1-174.9-74.300112.1L111 I116 K119 V120 I123 P146 E147 L148 L153 A154L111-M150 HydrophobicContact CD1-CE 4.46Å; I116-M150 HydrophobicContact CG2-CG 4.14Å; K119-M150 HydrophobicContact CB-SD 3.46Å; K119-M150 WeakPolarHBondContact CB-SD 3.26Å; K119-M150 HydrophobicContact CD-CE 3.94Å; K119-M150 HydrophobicContact CD-SD 3.54Å; K119-M150 VanDerWaalsContact CD-SD 3.54Å; K119-M150 HydrophobicContact CG-SD 4.14Å; V120-M150 HydrophobicContact CG2-CB 3.87Å; V120-M150 HydrophobicContact CG2-CG 4.02Å; I123-M150 HydrophobicContact CD1-CB 3.55Å; P146-M150 VanDerWaalsContact C-CE 3.47Å; P146-M150 HydrophobicContact CB-CE 3.77Å; P146-M150 WeakPolarHBondContact O-CE 3.08Å; P146-M150 VanDerWaalsContact O-CG 3.31Å; P146-M150 WeakPolarHBondContact O-CG 3.3Å; P146-M150 PolarHBondContact O-N 3.31Å; E147-M150 HydrophobicContact CB-CE 4.43Å; E147-M150 HydrophobicContact CG-CE 3.92Å; L148-M150 PolarHBondContact O-N 3.44Å; M150-L153 PolarHBondContact O-N 2.85Å; M150-A154 VanDerWaalsContact O-CB 3.24Å; M150-A154 WeakPolarHBondContact O-CB 3.45Å; M150-A154 PolarHBondContact O-N 3.33Å
151T98.8Very high98.3Very high0 Ų04.3 Ų4.30%03%0.025CC..Hα-helixtrans-68-42.1173.9-57.20000111.7I140 E147 L148 L149 L153 A154 C155 I187 W267I140-T151 HydrophobicContact CD1-CG2 3.61Å; I140-T151 HydrophobicContact CG1-CG2 3.93Å; I140-T151 HydrophobicContact CG2-CG2 4.45Å; E147-T151 VanDerWaalsContact O-CB 3.3Å; E147-T151 WeakPolarHBondContact O-CB 3.45Å; E147-T151 PolarHBondContact O-N 3.02Å; E147-T151 PolarHBondContact O-OG1 2.85Å; L148-T151 PolarHBondContact O-N 3.08Å; L149-T151 VanDerWaalsContact C-N 3.29Å; L149-T151 PolarHBondContact O-N 3.01Å; T151-L153 VanDerWaalsContact C-N 3.34Å; T151-L153 PolarHBondContact O-N 3.2Å; T151-A154 PolarHBondContact O-N 2.91Å; T151-C155 PolarHBondContact O-N 2.83Å; T151-C155 PolarHBondContact O-SG 3.42Å; T151-I187 HydrophobicContact CG2-CD1 3.87Å; T151-I187 HydrophobicContact CG2-CG2 4.4Å; T151-W267 VanDerWaalsContact OG1-CH2 3.31Å; T151-W267 WeakPolarHBondContact OG1-CH2 3.48Å
152M98.8Very high98.4Very high0 Ų04.3 Ų4.30%03%0.025CC..Hα-helixtrans-59.2-46.1173.6-63.8164.46700111.2I140 L148 L149 C155 A156 V164 A339 V349 Y350I140-M152 HydrophobicContact CD1-CG 3.99Å; L148-M152 HydrophobicContact CD1-CG 4.4Å; L148-M152 HydrophobicContact CD1-SD 4.23Å; L148-M152 HydrophobicContact CG-SD 4.39Å; L148-M152 WeakPolarHBondContact O-CG 3.37Å; L148-M152 PolarHBondContact O-N 3.41Å; L149-M152 WeakPolarHBondContact O-CB 3.3Å; L149-M152 PolarHBondContact O-N 2.84Å; M152-C155 PolarHBondContact O-N 3.49Å; M152-A156 PolarHBondContact O-N 2.72Å; M152-A156 VanDerWaalsContact O-N 3.09Å; M152-V164 HydrophobicContact CE-CG2 4.27Å; M152-V164 HydrophobicContact CG-CG2 3.8Å; M152-V164 HydrophobicContact SD-CG2 3.94Å; M152-A339 HydrophobicContact SD-CB 4.16Å; M152-V349 HydrophobicContact CE-CB 4.37Å; M152-V349 HydrophobicContact CE-CG1 4.46Å; M152-V349 HydrophobicContact CE-CG2 4.01Å; M152-V349 HydrophobicContact SD-CG2 4.19Å; M152-Y350 HydrophobicContact CE-CE2 4.04Å
153L98.9Very high98.4Very high2 Ų24.3 Ų4.31%0.013%0.025CC..Hα-helixtrans-66.5-37.6177.9-65.9179.1000112.1C80 I83 L84 I116 V120 L149 M150 T151 A156 R157 V349 Y350 L353C80-L153 PolarHBondContact SG-O 3.39Å; I83-L153 HydrophobicContact CD1-CD2 3.63Å; I83-L153 HydrophobicContact CG2-CD1 4.22Å; I83-L153 HydrophobicContact CG2-CD2 4.23Å; L84-L153 HydrophobicContact CD1-CD1 4.29Å; L84-L153 HydrophobicContact CD2-CD1 4.35Å; I116-L153 HydrophobicContact CG2-CD1 4.29Å; V120-L153 HydrophobicContact CG1-CB 4.15Å; V120-L153 HydrophobicContact CG2-CB 3.95Å; V120-L153 HydrophobicContact CG2-CD1 4.39Å; L149-L153 WeakPolarHBondContact O-CG 3.19Å; L149-L153 PolarHBondContact O-N 2.9Å; M150-L153 PolarHBondContact O-N 2.85Å; T151-L153 VanDerWaalsContact C-N 3.34Å; T151-L153 PolarHBondContact O-N 3.2Å; L153-A156 CarbonylContact O-C 3.37Å; L153-A156 PolarHBondContact O-N 3.42Å; L153-R157 WeakPolarHBondContact O-CB 3.37Å; L153-R157 PolarHBondContact O-N 3.43Å; L153-V349 HydrophobicContact CD2-CG1 4.39Å; L153-Y350 HydrophobicContact CD2-CE1 4.39Å; L153-L353 HydrophobicContact CD1-CD1 4.36Å
154A98.9Very high98.4Very high0 Ų04.2 Ų4.20%03%0.025CC..Hα-helixtrans-65-40.8176.200000112.4V120 I123 L127 M150 T151 R157 I158V120-A154 HydrophobicContact CG1-CB 4.19Å; I123-A154 HydrophobicContact CB-CB 3.7Å; I123-A154 HydrophobicContact CG2-CB 3.44Å; I123-A154 VanDerWaalsContact CG2-CB 3.44Å; L127-A154 HydrophobicContact CD1-CB 4.22Å; M150-A154 VanDerWaalsContact O-CB 3.24Å; M150-A154 WeakPolarHBondContact O-CB 3.45Å; M150-A154 PolarHBondContact O-N 3.33Å; T151-A154 PolarHBondContact O-N 2.91Å; A154-R157 WeakPolarHBondContact O-CB 3.15Å; A154-R157 PolarHBondContact O-N 3.36Å; A154-I158 PolarHBondContact O-N 3.2Å
155C98.9Very high98.1Very high0 Ų03.9 Ų3.90%02%0.023CC..Hα-helixtrans-59.4-49.9172.3-64.20000110.4T151 M152 R157 I158 G159 A160 H162T151-C155 PolarHBondContact O-N 2.83Å; T151-C155 PolarHBondContact O-SG 3.42Å; M152-C155 PolarHBondContact O-N 3.49Å; C155-R157 VanDerWaalsContact C-N 3.27Å; C155-R157 PolarHBondContact O-N 2.81Å; C155-I158 PolarHBondContact O-N 3.17Å; C155-G159 PolarHBondContact O-N 3.39Å; C155-A160 CarbonylContact C-O 3.52Å; C155-A160 HydrophobicContact CB-CB 4.2Å; C155-A160 PolarHBondContact O-N 3.47Å; C155-H162 HydrophobicContact CB-CB 3.88Å
156A98.8Very high97.2Very high4 Ų45.6 Ų5.63%0.0333%0.03CC..Hα-helixtrans-60.8-34.117700000113N78 I79 C80 M152 L153 G159 L291N78-A156 PolarHBondContact ND2-O 3.08Å; I79-A156 HydrophobicContact CG2-CB 3.76Å; C80-A156 HydrophobicContact CB-CB 4.22Å; M152-A156 PolarHBondContact O-N 2.72Å; M152-A156 VanDerWaalsContact O-N 3.09Å; L153-A156 CarbonylContact O-C 3.37Å; L153-A156 PolarHBondContact O-N 3.42Å; A156-G159 PolarHBondContact O-N 3.06Å; A156-L291 HydrophobicContact CB-CD1 3.73Å
157R98.8Very high96.1Very high4 Ų45.7 Ų5.72%0.0153%0.032CC..Hα-helixtrans-61.9-44.7178.3-168.4178.1-177.780.67.6112N78 C80 D85 V120 L153 A154 C155 G159 C280 V282 E283N78-R157 PolarHBondContact ND2-O 2.91Å; C80-R157 HydrophobicContact CB-CB 4Å; D85-R157 IonicContact OD1-CZ 2.71Å; D85-R157 IonicContact OD1-NH1 2.63Å; D85-R157 PolarHBondContact OD1-NH1 2.67Å; D85-R157 IonicContact OD1-NH2 2.7Å; D85-R157 PolarHBondContact OD1-NH2 2.89Å; D85-R157 IonicContact OD2-CZ 3.22Å; D85-R157 IonicContact OD2-NH1 3.6Å; D85-R157 PolarHBondContact OD2-NH1 2.98Å; V120-R157 HydrophobicContact CG1-CB 4.46Å; L153-R157 WeakPolarHBondContact O-CB 3.37Å; L153-R157 PolarHBondContact O-N 3.43Å; A154-R157 WeakPolarHBondContact O-CB 3.15Å; A154-R157 PolarHBondContact O-N 3.36Å; C155-R157 VanDerWaalsContact C-N 3.27Å; C155-R157 PolarHBondContact O-N 2.81Å; R157-G159 VanDerWaalsContact C-N 3.33Å; R157-C280 PolarHBondContact NE-O 3.43Å; R157-C280 PolarHBondContact NH2-O 3.14Å; R157-V282 HydrophobicContact CG-CG1 3.88Å; R157-V282 WeakPolarHBondContact O-CA 3.46Å; R157-E283 PolarHBondContact O-N 2.93Å
158I98.7Very high94.8Very high9 Ų94.9 Ų4.95%0.0463%0.031CC..THydrogen-bonded Turntrans-92.58.5-177.369.8175000113.2L127 E128 I132 A154 C155 A160 E283L127-I158 HydrophobicContact CB-CD1 3.61Å; L127-I158 HydrophobicContact CD1-CD1 4.02Å; L127-I158 HydrophobicContact CG-CD1 4.49Å; E128-I158 HydrophobicContact CG-CG2 4.25Å; I132-I158 HydrophobicContact CB-CD1 4.29Å; I132-I158 HydrophobicContact CG2-CD1 3.84Å; A154-I158 PolarHBondContact O-N 3.2Å; C155-I158 PolarHBondContact O-N 3.17Å; I158-A160 VanDerWaalsContact C-N 3.25Å; I158-A160 HydrophobicContact CD1-CB 4.15Å; I158-A160 HydrophobicContact CG1-CB 3.87Å; I158-A160 PolarHBondContact O-N 3.12Å; I158-E283 VanDerWaalsContact C-CB 3.48Å
159G98.5Very high93.6Very high10 Ų106.4 Ų6.410%0.1034%0.038CC..THydrogen-bonded Turntrans72.314.3-179.100000114.5K134 G135 C155 A156 R157K134-G159 CarbonylContact C-O 3.58Å; K134-G159 VanDerWaalsContact CA-O 3.28Å; K134-G159 WeakPolarHBondContact CA-O 3.3Å; G135-G159 PolarHBondContact N-O 3.17Å; C155-G159 PolarHBondContact O-N 3.39Å; A156-G159 PolarHBondContact O-N 3.06Å; R157-G159 VanDerWaalsContact C-N 3.33Å
160A98.6Very high92.6Very high1 Ų17.1 Ų7.11%0.0084%0.043CC..  trans-78.1148.4173.900000110.6I132 C155 I158I132-A160 HydrophobicContact CG2-CB 3.67Å; C155-A160 CarbonylContact C-O 3.52Å; C155-A160 HydrophobicContact CB-CB 4.2Å; C155-A160 PolarHBondContact O-N 3.47Å; I158-A160 VanDerWaalsContact C-N 3.25Å; I158-A160 HydrophobicContact CD1-CB 4.15Å; I158-A160 HydrophobicContact CG1-CB 3.87Å; I158-A160 PolarHBondContact O-N 3.12Å
161V98.6Very high91.9Very high9 Ų97.7 Ų7.76%0.0555%0.049CC..EExtended strand (participates in β ladder)trans-84.5137.5172.7-173.70000107.6D136 C137 V138 P290 I293D136-V161 PolarHBondContact O-N 3.18Å; C137-V161 CarbonylContact C-O 3.59Å; C137-V161 VanDerWaalsContact CA-O 3.24Å; C137-V161 WeakPolarHBondContact CA-O 3.46Å; C137-V161 HydrophobicContact CB-CB 4.45Å; V138-V161 PolarHBondContact N-O 2.89Å; V161-P290 HydrophobicContact CG2-CB 3.89Å; V161-I293 HydrophobicContact CG1-CD1 4.19Å; V161-I293 HydrophobicContact CG1-CG1 3.87Å
162H98.7Very high91Very high0 Ų09.6 Ų9.60%06%0.061CC..EExtended strand (participates in β ladder)trans-114.5156.5170.868.783.4000111.9V138 I140 C155 L291 F292 I293 H345 Y350V138-H162 CarbonylContact O-C 3.44Å; V138-H162 WeakPolarHBondContact O-CA 3.44Å; I140-H162 HydrophobicContact CD1-CB 3.86Å; C155-H162 HydrophobicContact CB-CB 3.88Å; H162-L291 PolarHBondContact N-O 2.73Å; H162-F292 VanDerWaalsContact CE1-CB 3.44Å; H162-F292 WeakPolarHBondContact CE1-CB 3.26Å; H162-F292 CarbonylContact O-C 3.53Å; H162-F292 WeakPolarHBondContact O-CA 3.44Å; H162-F292 VanDerWaalsContact O-CB 3.24Å; H162-F292 WeakPolarHBondContact O-CB 3.27Å; H162-I293 PolarHBondContact O-N 3.47Å; H162-H345 AromaticContact CE1-CD2 3.85Å; H162-H345 AromaticContact CE1-NE2 3.62Å; H162-Y350 AromaticContact NE2-CZ 3.94Å; H162-Y350 PolarHBondContact NE2-OH 2.9Å
163T98.2Very high90.1Very high0 Ų09.8 Ų9.80%06%0.063CC..EExtended strand (participates in β ladder)trans-134110.7168.6-171.70000108.9V138 A139 I140 A181 C183 I293 Y295V138-T163 PolarHBondContact O-N 3.27Å; A139-T163 HydrophobicContact CB-CG2 4.27Å; I140-T163 PolarHBondContact N-O 3.11Å; T163-A181 HydrophobicContact CG2-CB 4.15Å; T163-C183 VanDerWaalsContact CG2-SG 3.5Å; T163-I293 WeakPolarHBondContact CA-O 3.4Å; T163-I293 VanDerWaalsContact CB-O 3.23Å; T163-I293 WeakPolarHBondContact CB-O 3.41Å; T163-I293 PolarHBondContact OG1-O 3.04Å; T163-Y295 WeakPolarHBondContact OG1-CE2 3.08Å
164V97.1Very high89.5Confident4 Ų49.7 Ų9.72%0.0246%0.062CC..EExtended strand (participates in β ladder)trans-85.6129.6176.3-1710000108.8I140 L148 M152 A339I140-V164 HydrophobicContact CB-CG2 4.38Å; I140-V164 HydrophobicContact CD1-CG2 4.26Å; I140-V164 CarbonylContact O-C 3.5Å; I140-V164 WeakPolarHBondContact O-CA 3.4Å; L148-V164 HydrophobicContact CD1-CG1 3.77Å; L148-V164 HydrophobicContact CD1-CG2 4.27Å; M152-V164 HydrophobicContact CE-CG2 4.27Å; M152-V164 HydrophobicContact CG-CG2 3.8Å; M152-V164 HydrophobicContact SD-CG2 3.94Å; V164-A339 WeakPolarHBondContact CG1-O 3.06Å
165V89Confident89.1Confident2 Ų29.7 Ų9.71%0.0126%0.062CC..  trans-113.3125.2174-175.10000108I140 Y141 G167 F169 L174 R177I140-V165 PolarHBondContact O-N 3.09Å; Y141-V165 HydrophobicContact CD2-CB 4.03Å; Y141-V165 HydrophobicContact CD2-CG1 4.03Å; Y141-V165 WeakPolarHBondContact CD2-O 3.44Å; Y141-V165 HydrophobicContact CE2-CG1 4.35Å; V165-G167 PolarHBondContact O-N 3.21Å; V165-F169 HydrophobicContact CG1-CB 4.11Å; V165-F169 HydrophobicContact CG1-CD2 3.78Å; V165-F169 HydrophobicContact CG1-CG 4.33Å; V165-L174 HydrophobicContact CB-CD1 3.9Å; V165-L174 HydrophobicContact CG1-CD1 4.03Å; V165-L174 HydrophobicContact CG2-CD1 3.8Å; V165-R177 HydrophobicContact CG2-CB 4.26Å
166F80.4Confident88.6Confident35 Ų3512 Ų1215%0.1548%0.075CC..  trans-53.5126.5179.6173.7-128.3000111.7Y141 G168 F169 D338 W341Y141-F166 VanDerWaalsContact CE2-O 3.26Å; Y141-F166 WeakPolarHBondContact CE2-O 3.36Å; F166-G168 PolarHBondContact O-N 3.17Å; F166-F169 HydrophobicContact CB-CD1 4.29Å; F166-F169 HydrophobicContact CB-CG 4.47Å; F166-F169 AromaticContact CD1-CD1 3.82Å; F166-F169 HydrophobicContact CD1-CD1 3.82Å; F166-F169 HydrophobicContact CD1-CE1 4.14Å; F166-F169 WeakPolarHBondContact O-CB 3.46Å; F166-F169 PolarHBondContact O-N 3.48Å; F166-D338 HydrophobicContact CD2-CB 4.04Å; F166-D338 WeakPolarHBondContact CD2-OD1 3.47Å; F166-D338 WeakPolarHBondContact CD2-OD2 3.4Å; F166-D338 HydrophobicContact CE2-CB 4.1Å; F166-D338 VanDerWaalsContact CE2-OD2 3.31Å; F166-D338 WeakPolarHBondContact CE2-OD2 3.5Å; F166-W341 HydrophobicContact CB-CH2 3.44Å; F166-W341 VanDerWaalsContact CB-CH2 3.44Å; F166-W341 HydrophobicContact CB-CZ2 3.56Å; F166-W341 HydrophobicContact CB-CZ3 4.27Å; F166-W341 HydrophobicContact CD1-CH2 4.35Å; F166-W341 AromaticContact CD1-CZ2 3.79Å; F166-W341 HydrophobicContact CD1-CZ2 3.79Å; F166-W341 HydrophobicContact CG-CH2 4.19Å; F166-W341 AromaticContact CG-CZ2 3.8Å; F166-W341 HydrophobicContact CG-CZ2 3.8Å
167G74.5Confident88.2Confident5 Ų512.9 Ų12.95%0.0528%0.077CC..THydrogen-bonded Turntrans-57.3-12-179.200000115.4Y141 V165 L201Y141-G167 PolarHBondContact OH-O 3.24Å; V165-G167 PolarHBondContact O-N 3.21Å; G167-L201 WeakPolarHBondContact O-CD2 3.44Å
168G69.9Low88Confident12 Ų1212.7 Ų12.712%0.1248%0.077CC..THydrogen-bonded Turntrans-85.4-6.4172.400000115.4F166 R657F166-G168 PolarHBondContact O-N 3.17Å; G168-R657 WeakPolarHBondContact O-CD 3.4Å; G168-R657 PolarHBondContact O-NH1 3.16Å
169F73.7Confident87.8Confident32 Ų3214.5 Ų14.514%0.149%0.086CC..SBendtrans-73.1159.2-179-84.110.8000113.5Y141 V165 F166 A173 W341Y141-F169 HydrophobicContact CE2-CB 4.45Å; Y141-F169 PolarHBondContact OH-O 2.86Å; V165-F169 HydrophobicContact CG1-CB 4.11Å; V165-F169 HydrophobicContact CG1-CD2 3.78Å; V165-F169 HydrophobicContact CG1-CG 4.33Å; F166-F169 HydrophobicContact CB-CD1 4.29Å; F166-F169 HydrophobicContact CB-CG 4.47Å; F166-F169 AromaticContact CD1-CD1 3.82Å; F166-F169 HydrophobicContact CD1-CD1 3.82Å; F166-F169 HydrophobicContact CD1-CE1 4.14Å; F166-F169 WeakPolarHBondContact O-CB 3.46Å; F166-F169 PolarHBondContact O-N 3.48Å; F169-A173 HydrophobicContact CB-CB 4.17Å; F169-A173 HydrophobicContact CD2-CB 4.03Å; F169-A173 HydrophobicContact CG-CB 4.31Å; F169-W341 HydrophobicContact CD1-CH2 4.28Å; F169-W341 HydrophobicContact CD2-CH2 4.42Å; F169-W341 AromaticContact CE1-CH2 3.48Å; F169-W341 HydrophobicContact CE1-CH2 3.48Å; F169-W341 VanDerWaalsContact CE1-CH2 3.48Å; F169-W341 AromaticContact CE1-CZ2 3.79Å; F169-W341 HydrophobicContact CE1-CZ2 3.79Å; F169-W341 AromaticContact CE2-CH2 3.62Å; F169-W341 HydrophobicContact CE2-CH2 3.62Å; F169-W341 HydrophobicContact CE2-CZ3 4.19Å; F169-W341 AromaticContact CZ-CH2 3.13Å; F169-W341 HydrophobicContact CZ-CH2 3.13Å; F169-W341 AromaticContact CZ-CZ2 3.86Å; F169-W341 HydrophobicContact CZ-CZ2 3.86Å; F169-W341 AromaticContact CZ-CZ3 3.98Å; F169-W341 HydrophobicContact CZ-CZ3 3.98Å
170S78.6Confident87.6Confident17 Ų1716.5 Ų16.512%0.1199%0.094CC..  trans-78.1163.8177.364.80000111.5C172 A173 L174S170-C172 VanDerWaalsContact C-N 3.29Å; S170-C172 PolarHBondContact O-N 3.37Å; S170-A173 PolarHBondContact O-N 3.18Å; S170-A173 WeakPolarHBondContact OG-CB 3.23Å; S170-A173 PolarHBondContact OG-N 3.39Å; S170-L174 PolarHBondContact O-N 2.89Å
171A84.2Confident87.4Confident15 Ų1516.8 Ų16.812%0.12410%0.097CC..Hα-helixtrans-57.4-41.8174.400000112.2A173 L174 A175 I204 T207 A208 M211A171-A173 PolarHBondContact O-N 2.9Å; A171-L174 PolarHBondContact O-N 3.3Å; A171-A175 WeakPolarHBondContact O-CB 3.24Å; A171-A175 PolarHBondContact O-N 3.32Å; A171-I204 HydrophobicContact CB-CG2 4.05Å; A171-T207 HydrophobicContact CB-CG2 3.66Å; A171-A208 HydrophobicContact CB-CB 4.13Å; A171-A208 VanDerWaalsContact O-CB 3.24Å; A171-A208 WeakPolarHBondContact O-CB 3.24Å; A171-M211 HydrophobicContact CB-CE 4.37Å; A171-M211 HydrophobicContact CB-SD 4.11Å
172C80.2Confident87.3Confident40 Ų4022.5 Ų22.527%0.2712%0.121SC..Hα-helixtrans-61.5-46.3176.9-170.30000111.8S170 L174 A175 D176 M211S170-C172 VanDerWaalsContact C-N 3.29Å; S170-C172 PolarHBondContact O-N 3.37Å; C172-L174 VanDerWaalsContact C-N 3.27Å; C172-L174 PolarHBondContact O-N 3.23Å; C172-A175 PolarHBondContact O-N 3.26Å; C172-D176 PolarHBondContact O-N 3.05Å; C172-M211 HydrophobicContact CB-SD 4.29Å
173A78.3Confident87.2Confident4 Ų422.5 Ų22.53%0.03312%0.121CC..Hα-helixtrans-64.6-32.7179.400000112.6F169 S170 A171 R177F169-A173 HydrophobicContact CB-CB 4.17Å; F169-A173 HydrophobicContact CD2-CB 4.03Å; F169-A173 HydrophobicContact CG-CB 4.31Å; S170-A173 PolarHBondContact O-N 3.18Å; S170-A173 WeakPolarHBondContact OG-CB 3.23Å; S170-A173 PolarHBondContact OG-N 3.39Å; A171-A173 PolarHBondContact O-N 2.9Å; A173-R177 WeakPolarHBondContact O-CD 3.39Å; A173-R177 WeakPolarHBondContact O-CG 3.33Å; A173-R177 PolarHBondContact O-NH1 3.45Å
174L87.2Confident87Confident0 Ų023.2 Ų23.20%013%0.126CC..Hα-helixtrans-70.2-49172.6176.157.5000111.1Y141 V165 S170 A171 C172 D176 R177 I178 L186 A205 A208Y141-L174 HydrophobicContact CD1-CD2 3.91Å; Y141-L174 HydrophobicContact CD2-CD1 4.21Å; Y141-L174 HydrophobicContact CD2-CD2 4.06Å; Y141-L174 HydrophobicContact CE1-CD2 4.28Å; Y141-L174 HydrophobicContact CE2-CD2 4.4Å; Y141-L174 HydrophobicContact CG-CD1 4.33Å; Y141-L174 HydrophobicContact CG-CD2 3.79Å; V165-L174 HydrophobicContact CB-CD1 3.9Å; V165-L174 HydrophobicContact CG1-CD1 4.03Å; V165-L174 HydrophobicContact CG2-CD1 3.8Å; S170-L174 PolarHBondContact O-N 2.89Å; A171-L174 PolarHBondContact O-N 3.3Å; C172-L174 VanDerWaalsContact C-N 3.27Å; C172-L174 PolarHBondContact O-N 3.23Å; L174-D176 PolarHBondContact O-N 3.39Å; L174-R177 PolarHBondContact O-N 3.36Å; L174-I178 HydrophobicContact CD1-CD1 3.88Å; L174-I178 HydrophobicContact CD1-CG1 4.16Å; L174-I178 HydrophobicContact CG-CD1 3.82Å; L174-I178 WeakPolarHBondContact O-CG1 3.02Å; L174-I178 PolarHBondContact O-N 3.45Å; L174-L186 HydrophobicContact CD1-CD1 4.38Å; L174-L186 HydrophobicContact CD2-CD2 4.35Å; L174-A205 HydrophobicContact CD2-CB 4.5Å; L174-A208 HydrophobicContact CB-CB 3.91Å; L174-A208 HydrophobicContact CD2-CB 3.68Å; L174-A208 HydrophobicContact CG-CB 3.76Å
175A91.2Very high87Confident0 Ų023.1 Ų23.10%013%0.125CC..Hα-helixtrans-57.8-46-179.900000112.4A171 C172 R177 I178 I179 A208 M211A171-A175 WeakPolarHBondContact O-CB 3.24Å; A171-A175 PolarHBondContact O-N 3.32Å; C172-A175 PolarHBondContact O-N 3.26Å; A175-R177 PolarHBondContact O-N 3.28Å; A175-I178 PolarHBondContact O-N 2.92Å; A175-I179 VanDerWaalsContact O-CG1 3.3Å; A175-I179 WeakPolarHBondContact O-CG1 3.2Å; A175-I179 PolarHBondContact O-N 3.08Å; A175-A208 HydrophobicContact CB-CB 4.23Å; A175-A208 WeakPolarHBondContact CB-O 3.37Å; A175-M211 HydrophobicContact CB-CB 4.03Å
176D86.3Confident87.4Confident48 Ų4823 Ų2326%0.25713%0.125SC..Hα-helixtrans-61.4-34.6-179.5-70.5-25.4000112.4C172 L174 D180 K215C172-D176 PolarHBondContact O-N 3.05Å; L174-D176 PolarHBondContact O-N 3.39Å; D176-D180 WeakPolarHBondContact O-CB 3.33Å; D176-D180 PolarHBondContact O-N 2.84Å; D176-K215 IonicContact OD1-NZ 2.81Å; D176-K215 PolarHBondContact OD1-NZ 3.47Å
177R90.8Very high88.3Confident23 Ų2321.4 Ų21.49%0.08712%0.117CC..Hα-helixtrans-75.5-38.9177.6-69171.8170.360.410.1112.4V165 A173 L174 A175 I179 A181 Y295V165-R177 HydrophobicContact CG2-CB 4.26Å; A173-R177 WeakPolarHBondContact O-CD 3.39Å; A173-R177 WeakPolarHBondContact O-CG 3.33Å; A173-R177 PolarHBondContact O-NH1 3.45Å; L174-R177 PolarHBondContact O-N 3.36Å; A175-R177 PolarHBondContact O-N 3.28Å; R177-I179 VanDerWaalsContact C-N 3.31Å; R177-A181 VanDerWaalsContact O-CB 3.3Å; R177-A181 WeakPolarHBondContact O-CB 3.31Å; R177-A181 PolarHBondContact O-N 3Å; R177-Y295 HydrophobicContact CB-CD2 3.98Å; R177-Y295 HydrophobicContact CB-CE2 3.71Å; R177-Y295 HydrophobicContact CB-CG 4.49Å; R177-Y295 HydrophobicContact CG-CD1 4Å; R177-Y295 HydrophobicContact CG-CD2 3.59Å; R177-Y295 HydrophobicContact CG-CE1 4.19Å; R177-Y295 HydrophobicContact CG-CE2 3.8Å; R177-Y295 HydrophobicContact CG-CG 3.67Å; R177-Y295 VanDerWaalsContact NE-CB 3.32Å; R177-Y295 PolarHBondContact O-OH 3.41Å
178I95.6Very high89.4Confident0 Ų021.1 Ų21.10%012%0.115CC..Hα-helixtrans-58.7-46.5174.2-75.3171.8000110.3A139 L174 A175 K182 C183 L186 Y217 V219A139-I178 HydrophobicContact CB-CD1 4.48Å; A139-I178 HydrophobicContact CB-CG1 3.88Å; L174-I178 HydrophobicContact CD1-CD1 3.88Å; L174-I178 HydrophobicContact CD1-CG1 4.16Å; L174-I178 HydrophobicContact CG-CD1 3.82Å; L174-I178 WeakPolarHBondContact O-CG1 3.02Å; L174-I178 PolarHBondContact O-N 3.45Å; A175-I178 PolarHBondContact O-N 2.92Å; I178-K182 WeakPolarHBondContact O-CA 3.45Å; I178-K182 PolarHBondContact O-N 2.97Å; I178-K182 VanDerWaalsContact O-N 3.07Å; I178-C183 HydrophobicContact CG2-CB 4.27Å; I178-C183 PolarHBondContact O-N 3.14Å; I178-L186 HydrophobicContact CD1-CD1 4.4Å; I178-L186 HydrophobicContact CD1-CD2 4.24Å; I178-Y217 HydrophobicContact CG2-CD1 4.16Å; I178-Y217 HydrophobicContact CG2-CE1 3.91Å; I178-V219 HydrophobicContact CG2-CG2 3.34Å
179I94.9Very high90.7Very high48 Ų4820.6 Ų20.625%0.24611%0.109CC..Hα-helixtrans-67.6-48.3-179-65.4167.1000110.6A175 R177 K182 C212 K215 Y217A175-I179 VanDerWaalsContact O-CG1 3.3Å; A175-I179 WeakPolarHBondContact O-CG1 3.2Å; A175-I179 PolarHBondContact O-N 3.08Å; R177-I179 VanDerWaalsContact C-N 3.31Å; I179-K182 PolarHBondContact O-N 3.03Å; I179-K182 VanDerWaalsContact O-N 3.14Å; I179-C212 HydrophobicContact CD1-CB 4.49Å; I179-C212 HydrophobicContact CG1-CB 4.39Å; I179-K215 HydrophobicContact CD1-CB 3.95Å; I179-K215 HydrophobicContact CD1-CD 3.48Å; I179-K215 VanDerWaalsContact CD1-CD 3.48Å; I179-K215 HydrophobicContact CD1-CG 4.36Å; I179-Y217 HydrophobicContact CG1-CD1 4.04Å; I179-Y217 HydrophobicContact CG1-CG 4.02Å
180D92.7Very high91.8Very high51 Ų5119.1 Ų19.127%0.27310%0.103SC..Hα-helixtrans-64-43.4-178.3-175.887.6000112.2D176 K182 Y295 N517 N518D176-D180 WeakPolarHBondContact O-CB 3.33Å; D176-D180 PolarHBondContact O-N 2.84Å; D180-K182 PolarHBondContact O-N 3.16Å; D180-Y295 HydrophobicContact CB-CE1 4.07Å; D180-Y295 WeakPolarHBondContact CB-OH 3.28Å; D180-Y295 WeakPolarHBondContact OD2-CE1 3.38Å; D180-Y295 PolarHBondContact OD2-OH 3.34Å; D180-N517 PolarHBondContact O-ND2 2.72Å; D180-N517 PolarHBondContact OD2-ND2 2.56Å; D180-N518 PolarHBondContact O-ND2 3.16Å
181A95.7Very high92.6Very high8 Ų818.3 Ų18.37%0.06610%0.097CC..THydrogen-bonded Turntrans-78.1-3.1177.100000113.3C137 T163 R177 C183 I293 Y295C137-A181 WeakPolarHBondContact CB-O 3.44Å; T163-A181 HydrophobicContact CG2-CB 4.15Å; R177-A181 VanDerWaalsContact O-CB 3.3Å; R177-A181 WeakPolarHBondContact O-CB 3.31Å; R177-A181 PolarHBondContact O-N 3Å; A181-C183 VanDerWaalsContact C-N 3.26Å; A181-C183 VanDerWaalsContact CB-SG 3.58Å; A181-C183 PolarHBondContact O-N 3.37Å; A181-I293 HydrophobicContact CB-CD1 4.14Å; A181-Y295 HydrophobicContact CB-CE2 4.43Å; A181-Y295 VanDerWaalsContact CB-OH 3.23Å; A181-Y295 WeakPolarHBondContact CB-OH 3.45Å; A181-Y295 PolarHBondContact N-OH 2.77Å
182K95.8Very high93.1Very high128 Ų12818 Ų1856%0.5579%0.094SC*.THydrogen-bonded Turntrans5048.1-175.6-59.1175.3-177.7165.80111.6I178 I179 D180 Y217I178-K182 WeakPolarHBondContact O-CA 3.45Å; I178-K182 PolarHBondContact O-N 2.97Å; I178-K182 VanDerWaalsContact O-N 3.07Å; I179-K182 PolarHBondContact O-N 3.03Å; I179-K182 VanDerWaalsContact O-N 3.14Å; D180-K182 PolarHBondContact O-N 3.16Å; K182-Y217 WeakPolarHBondContact CA-OH 3.2Å; K182-Y217 HydrophobicContact CB-CE2 4.48Å; K182-Y217 PolarHBondContact O-OH 3.35Å; K182-Y217 VanDerWaalsContact O-OH 3.12Å
183C97.5Very high93.7Very high0 Ų017.3 Ų17.30%09%0.086CC..EExtended strand (participates in β ladder)trans-67.1136.8-178.8-57.90000111.3C137 A139 T163 I178 A181 Y217C137-C183 VanDerWaalsContact O-CA 3.24Å; C137-C183 WeakPolarHBondContact O-CA 3.17Å; C137-C183 VanDerWaalsContact SG-SG 3.62Å; A139-C183 HydrophobicContact CB-CB 3.89Å; T163-C183 VanDerWaalsContact CG2-SG 3.5Å; I178-C183 HydrophobicContact CG2-CB 4.27Å; I178-C183 PolarHBondContact O-N 3.14Å; A181-C183 VanDerWaalsContact C-N 3.26Å; A181-C183 VanDerWaalsContact CB-SG 3.58Å; A181-C183 PolarHBondContact O-N 3.37Å; C183-Y217 PolarHBondContact N-OH 3.47Å; C183-Y217 WeakPolarHBondContact O-CE1 3.49Å; C183-Y217 PolarHBondContact O-OH 3.39Å
184S92.4Very high94.1Very high15 Ų1523.2 Ų23.211%0.10511%0.107CC..EExtended strand (participates in β ladder)trans-95.9-22.6-177.959.40000113.2I132 C137 R220I132-S184 WeakPolarHBondContact CD1-OG 3.32Å; C137-S184 PolarHBondContact O-N 2.82Å; S184-R220 WeakPolarHBondContact O-CB 3.47Å; S184-R220 PolarHBondContact O-N 2.72Å
185I97.6Very high94.4Very high3 Ų323.2 Ų23.22%0.01511%0.107CC..EExtended strand (participates in β ladder)trans-141.5148.6179.2-169169.9000109.9F130 I132 V138 A139 R221 V223F130-I185 HydrophobicContact CB-CD1 4.1Å; F130-I185 HydrophobicContact CD2-CD1 3.6Å; F130-I185 HydrophobicContact CE2-CD1 4.25Å; F130-I185 HydrophobicContact CG-CD1 4.03Å; I132-I185 HydrophobicContact CD1-CB 4.26Å; I132-I185 HydrophobicContact CD1-CG2 3.63Å; I132-I185 HydrophobicContact CG1-CG2 4.11Å; V138-I185 HydrophobicContact CB-CG2 4.17Å; V138-I185 HydrophobicContact CG1-CG2 3.9Å; V138-I185 HydrophobicContact CG2-CG2 3.8Å; A139-I185 PolarHBondContact N-O 3.33Å; I185-R221 HydrophobicContact CD1-CB 4.28Å; I185-R221 HydrophobicContact CG1-CB 4.12Å; I185-R221 WeakPolarHBondContact CG1-O 3.24Å; I185-V223 HydrophobicContact CD1-CG2 3.97Å
186L98.5Very high94.4Very high0 Ų027 Ų270%013%0.134CC..EExtended strand (participates in β ladder)trans-112.9134.5170.8176.760.2000109.9A139 L174 I178 A205 M209 V219 R221 C222 V223A139-L186 HydrophobicContact CB-CD1 3.68Å; A139-L186 CarbonylContact O-C 3.5Å; A139-L186 WeakPolarHBondContact O-CA 3.46Å; L174-L186 HydrophobicContact CD1-CD1 4.38Å; L174-L186 HydrophobicContact CD2-CD2 4.35Å; I178-L186 HydrophobicContact CD1-CD1 4.4Å; I178-L186 HydrophobicContact CD1-CD2 4.24Å; L186-A205 HydrophobicContact CD2-CB 3.74Å; L186-M209 HydrophobicContact CD2-CG 3.99Å; L186-M209 HydrophobicContact CD2-SD 4.01Å; L186-V219 HydrophobicContact CB-CG1 4.25Å; L186-R221 PolarHBondContact N-O 3.05Å; L186-C222 CarbonylContact O-C 3.58Å; L186-C222 VanDerWaalsContact O-CA 3.24Å; L186-C222 WeakPolarHBondContact O-CA 3.37Å; L186-V223 PolarHBondContact O-N 3.46Å
187I98.6Very high94.5Very high0 Ų031.3 Ų31.30%015%0.15CC..EExtended strand (participates in β ladder)trans-115.4126170.1-57.2-156.7000108.5M126 L127 V138 A139 I140 Y141 M142 T151 V223 W267M126-I187 HydrophobicContact CE-CD1 3.85Å; L127-I187 HydrophobicContact CD2-CD1 3.84Å; V138-I187 HydrophobicContact CG1-CG1 4.31Å; A139-I187 PolarHBondContact O-N 3.05Å; I140-I187 CarbonylContact C-O 3.53Å; I140-I187 WeakPolarHBondContact CA-O 3.46Å; Y141-I187 PolarHBondContact N-O 3.21Å; M142-I187 HydrophobicContact SD-CG2 3.66Å; T151-I187 HydrophobicContact CG2-CD1 3.87Å; T151-I187 HydrophobicContact CG2-CG2 4.4Å; I187-V223 WeakPolarHBondContact CA-O 3.29Å; I187-V223 HydrophobicContact CD1-CB 4.44Å; I187-V223 HydrophobicContact CG1-CB 4.2Å; I187-W267 HydrophobicContact CD1-CZ3 4.25Å; I187-W267 HydrophobicContact CG2-CE3 4.06Å; I187-W267 HydrophobicContact CG2-CZ3 3.75Å
188T98.3Very high94.6Very high0 Ų032.4 Ų32.40%016%0.157CC..EExtended strand (participates in β ladder)trans-136.8174.2-177.6-173.30000110.8Y141 A205 V223 V224 F225Y141-T188 VanDerWaalsContact O-CA 3.28Å; Y141-T188 WeakPolarHBondContact O-CA 3.33Å; Y141-T188 PolarHBondContact O-OG1 3.31Å; Y141-T188 VanDerWaalsContact O-OG1 3.08Å; T188-A205 HydrophobicContact CG2-CB 4.01Å; T188-V223 PolarHBondContact N-O 3.2Å; T188-V224 HydrophobicContact CG2-CB 4.4Å; T188-V224 HydrophobicContact CG2-CG1 4.37Å; T188-V224 HydrophobicContact CG2-CG2 3.93Å; T188-V224 CarbonylContact O-C 3.51Å; T188-V224 WeakPolarHBondContact O-CA 3.48Å; T188-F225 PolarHBondContact O-N 3.32Å
189A97.4Very high94.3Very high0 Ų033.7 Ų33.70%016%0.164CC..EExtended strand (participates in β ladder)trans-104.9167.1162.400000111.2P143 L201 Q202 F225 H227P143-A189 HydrophobicContact CG-CB 4.44Å; A189-L201 HydrophobicContact CB-CD1 4.07Å; A189-L201 WeakPolarHBondContact O-CB 3.4Å; A189-Q202 PolarHBondContact O-N 3.45Å; A189-Q202 VanDerWaalsContact O-N 3.15Å; A189-F225 CarbonylContact C-O 3.49Å; A189-F225 VanDerWaalsContact CA-O 3.24Å; A189-F225 WeakPolarHBondContact CA-O 3.36Å; A189-F225 HydrophobicContact CB-CB 4.35Å; A189-H227 HydrophobicContact CB-CB 4.12Å
190D95.9Very high94.2Very high1 Ų135.9 Ų35.91%0.00517%0.173CC..SBendtrans-60.4-47.2170.355.7-6.2000111.6L201 Q202 V224 F225 H227 V228 T229 L255 V257 W266D190-L201 PolarHBondContact O-N 3.22Å; D190-Q202 PolarHBondContact O-N 3.06Å; D190-V224 HydrophobicContact CB-CG1 4.28Å; D190-F225 PolarHBondContact N-O 2.7Å; D190-H227 VanDerWaalsContact CG-N 3.34Å; D190-H227 WeakPolarHBondContact OD1-CA 3.42Å; D190-H227 WeakPolarHBondContact OD1-CB 3.44Å; D190-H227 PolarHBondContact OD1-N 3.47Å; D190-H227 PolarHBondContact OD2-N 3Å; D190-V228 PolarHBondContact OD1-N 2.89Å; D190-V228 PolarHBondContact OD2-N 2.8Å; D190-T229 WeakPolarHBondContact OD2-CB 3.1Å; D190-T229 WeakPolarHBondContact OD2-CG2 3.38Å; D190-T229 PolarHBondContact OD2-N 3.47Å; D190-T229 PolarHBondContact OD2-OG1 3.06Å; D190-L255 HydrophobicContact CB-CD2 4.47Å; D190-V257 HydrophobicContact CB-CG1 4.2Å; D190-V257 HydrophobicContact CB-CG2 3.85Å; D190-W266 HydrophobicContact CB-CH2 4.21Å; D190-W266 HydrophobicContact CB-CZ3 4.21Å
191G94.8Very high94.3Very high0 Ų033.5 Ų33.50%016%0.16CC..  trans-171.1-175.8176.500000113I199 H227G191-I199 CarbonylContact C-O 3.58Å; G191-I199 WeakPolarHBondContact CA-O 3.37Å; G191-H227 PolarHBondContact O-CD2 3.2Å
192T94.6Very high94.4Very high10 Ų1033.3 Ų33.36%0.06116%0.158CC..EExtended strand (participates in β ladder)trans-153.1150.4175.6176.30000110.5P143 I199 L201 E363P143-T192 HydrophobicContact CB-CG2 4.06Å; T192-I199 HydrophobicContact CG2-CB 3.85Å; T192-I199 HydrophobicContact CG2-CD1 4.27Å; T192-I199 HydrophobicContact CG2-CG1 4.48Å; T192-I199 HydrophobicContact CG2-CG2 4.41Å; T192-I199 PolarHBondContact N-O 2.98Å; T192-I199 PolarHBondContact O-N 3.35Å; T192-L201 HydrophobicContact CG2-CD1 3.78Å; T192-L201 HydrophobicContact CG2-CD2 4.44Å; T192-L201 HydrophobicContact CG2-CG 4.1Å; T192-E363 WeakPolarHBondContact CB-OE1 3.33Å; T192-E363 PolarHBondContact OG1-OE1 3.05Å
193W93.5Very high94.3Very high25 Ų2529.7 Ų29.710%0.09515%0.149CC..EExtended strand (participates in β ladder)trans-92.1130.7169.1-72.5109.4000110.4N103 S196 L198 V247 G248 V249 A252N103-W193 HydrophobicContact CB-CB 3.83Å; N103-W193 WeakPolarHBondContact ND2-CB 3.24Å; N103-W193 PolarHBondContact OD1-O 3.39Å; W193-S196 WeakPolarHBondContact CZ3-O 3.24Å; W193-L198 HydrophobicContact CD2-CB 4.42Å; W193-L198 HydrophobicContact CD2-CD1 4.02Å; W193-L198 HydrophobicContact CE3-CB 3.9Å; W193-L198 HydrophobicContact CE3-CD1 4.36Å; W193-L198 HydrophobicContact CG-CD1 4.49Å; W193-L198 HydrophobicContact CH2-CB 3.91Å; W193-L198 HydrophobicContact CZ2-CB 4.45Å; W193-L198 HydrophobicContact CZ2-CD1 4.2Å; W193-L198 HydrophobicContact CZ3-CB 3.62Å; W193-V247 HydrophobicContact CZ3-CG1 4.13Å; W193-G248 VanDerWaalsContact CD2-CA 3.49Å; W193-V249 PolarHBondContact NE1-O 2.99Å; W193-A252 HydrophobicContact CZ2-CB 3.77Å
194R86.8Confident94.1Very high127 Ų12731.4 Ų31.448%0.47916%0.158SC..EExtended strand (participates in β ladder)trans-115.693.1167.7-169.7177.4-177.6-115.42.6109.4S196 K197 I199 I365R194-S196 PolarHBondContact O-N 3Å; R194-K197 PolarHBondContact N-O 3.37Å; R194-K197 PolarHBondContact O-N 2.71Å; R194-I199 HydrophobicContact CB-CD1 3.99Å; R194-I365 HydrophobicContact CG-CG2 3.44Å; R194-I365 VanDerWaalsContact CG-CG2 3.44Å
195G92.3Very high94.3Very high1 Ų130.8 Ų30.81%0.0115%0.153CC..THydrogen-bonded Turntrans59.6-117.2-166.100000109.8N103 G248 W368N103-G195 PolarHBondContact ND2-O 3.2Å; N103-G195 WeakPolarHBondContact OD1-CA 3.17Å; N103-G195 PolarHBondContact OD1-N 2.93Å; G195-G248 WeakPolarHBondContact O-CA 3.4Å; G195-W368 VanDerWaalsContact CA-CG 3.44Å
196S91.5Very high94.2Very high79 Ų7931.9 Ų31.955%0.55216%0.162SC*.THydrogen-bonded Turntrans-89.2-4.4176.5550000114.9W193 R194 V247W193-S196 WeakPolarHBondContact CZ3-O 3.24Å; R194-S196 PolarHBondContact O-N 3Å; S196-V247 VanDerWaalsContact CA-CG1 3.49Å; S196-V247 VanDerWaalsContact CB-CG1 3.45Å; S196-V247 WeakPolarHBondContact O-CG1 3.38Å
197K89.9Confident94.1Very high138 Ų13834.6 Ų34.660%0.618%0.178SC*.EExtended strand (participates in β ladder)trans-94.8121.5-176-175.7176.6-178.7175.10111.1R194R194-K197 PolarHBondContact N-O 3.37Å; R194-K197 PolarHBondContact O-N 2.71Å
198L91.5Very high93.9Very high46 Ų4634.6 Ų34.624%0.24118%0.178CC..EExtended strand (participates in β ladder)trans-80.4126.8169.5-174.661.7000110.2W193 V228 A252 L255W193-L198 HydrophobicContact CD2-CB 4.42Å; W193-L198 HydrophobicContact CD2-CD1 4.02Å; W193-L198 HydrophobicContact CE3-CB 3.9Å; W193-L198 HydrophobicContact CE3-CD1 4.36Å; W193-L198 HydrophobicContact CG-CD1 4.49Å; W193-L198 HydrophobicContact CH2-CB 3.91Å; W193-L198 HydrophobicContact CZ2-CB 4.45Å; W193-L198 HydrophobicContact CZ2-CD1 4.2Å; W193-L198 HydrophobicContact CZ3-CB 3.62Å; L198-V228 HydrophobicContact CD1-CG2 4.32Å; L198-A252 HydrophobicContact CD1-CB 4.1Å; L198-A252 HydrophobicContact CD2-CB 4.18Å; L198-L255 HydrophobicContact CD2-CB 4.26Å; L198-L255 HydrophobicContact CD2-CD1 4.32Å
199I89.3Confident93.8Very high27 Ų2734.7 Ų34.714%0.13818%0.179CC..EExtended strand (participates in β ladder)trans-109122.5174.5-57.4174.8000108G191 T192 R194 L201 I204G191-I199 CarbonylContact C-O 3.58Å; G191-I199 WeakPolarHBondContact CA-O 3.37Å; T192-I199 HydrophobicContact CG2-CB 3.85Å; T192-I199 HydrophobicContact CG2-CD1 4.27Å; T192-I199 HydrophobicContact CG2-CG1 4.48Å; T192-I199 HydrophobicContact CG2-CG2 4.41Å; T192-I199 PolarHBondContact N-O 2.98Å; T192-I199 PolarHBondContact O-N 3.35Å; R194-I199 HydrophobicContact CB-CD1 3.99Å; I199-L201 HydrophobicContact CG2-CD2 3.88Å; I199-L201 HydrophobicContact CG2-CG 4.27Å; I199-L201 PolarHBondContact O-N 2.78Å; I199-I204 HydrophobicContact CG2-CD1 4.09Å
200Q94.1Very high93.8Very high95 Ų9537.4 Ų37.444%0.44419%0.193SC..  trans-91.982.2-177.2-49.7-1732400109.8Q202 S203 I204 L255Q200-Q202 PolarHBondContact O-N 3.05Å; Q200-S203 PolarHBondContact O-N 3.39Å; Q200-I204 WeakPolarHBondContact O-CG1 3.36Å; Q200-I204 PolarHBondContact O-N 3.19Å; Q200-L255 HydrophobicContact CB-CD1 4.07Å; Q200-L255 HydrophobicContact CG-CD1 3.51Å
201L95Very high93.7Very high0 Ų040.1 Ų40.10%021%0.206CC..Hα-helixtrans-63.8-41.2-171.1-69.1172.7000112.2Y141 P143 G167 A189 D190 T192 I199 S203 I204 A205Y141-L201 HydrophobicContact CD1-CB 4.44Å; Y141-L201 HydrophobicContact CD1-CD2 4.13Å; Y141-L201 HydrophobicContact CE1-CB 4.16Å; Y141-L201 HydrophobicContact CE1-CD2 3.46Å; Y141-L201 VanDerWaalsContact CE1-CD2 3.46Å; Y141-L201 HydrophobicContact CE1-CG 4.41Å; P143-L201 HydrophobicContact CB-CD1 4.48Å; P143-L201 HydrophobicContact CG-CD1 4.18Å; G167-L201 WeakPolarHBondContact O-CD2 3.44Å; A189-L201 HydrophobicContact CB-CD1 4.07Å; A189-L201 WeakPolarHBondContact O-CB 3.4Å; D190-L201 PolarHBondContact O-N 3.22Å; T192-L201 HydrophobicContact CG2-CD1 3.78Å; T192-L201 HydrophobicContact CG2-CD2 4.44Å; T192-L201 HydrophobicContact CG2-CG 4.1Å; I199-L201 HydrophobicContact CG2-CD2 3.88Å; I199-L201 HydrophobicContact CG2-CG 4.27Å; I199-L201 PolarHBondContact O-N 2.78Å; L201-S203 VanDerWaalsContact C-N 3.33Å; L201-S203 PolarHBondContact O-N 2.86Å; L201-I204 PolarHBondContact O-N 3.01Å; L201-A205 WeakPolarHBondContact O-CB 3.46Å; L201-A205 PolarHBondContact O-N 3.03Å
202Q96.1Very high93.8Very high5 Ų540.1 Ų40.12%0.02321%0.206CC..Hα-helixtrans-63.8-38.2179.5-173.9-80.4-17.800112.1A189 D190 Q200 I204 A205 S206 V224 V257 P258 L259A189-Q202 PolarHBondContact O-N 3.45Å; A189-Q202 VanDerWaalsContact O-N 3.15Å; D190-Q202 PolarHBondContact O-N 3.06Å; Q200-Q202 PolarHBondContact O-N 3.05Å; Q202-I204 PolarHBondContact O-N 2.75Å; Q202-A205 WeakPolarHBondContact O-CB 3.38Å; Q202-A205 PolarHBondContact O-N 3.48Å; Q202-S206 PolarHBondContact O-N 3.17Å; Q202-V224 HydrophobicContact CB-CG1 4.16Å; Q202-V224 HydrophobicContact CG-CG1 3.98Å; Q202-V224 HydrophobicContact CG-CG2 3.85Å; Q202-V257 HydrophobicContact CB-CG1 3.9Å; Q202-V257 HydrophobicContact CG-CG1 3.74Å; Q202-P258 PolarHBondContact NE2-O 2.87Å; Q202-L259 HydrophobicContact CG-CD2 4.25Å
203S95.1Very high93.9Very high52 Ų5243.4 Ų43.436%0.36422%0.221SC..Hα-helixtrans-62.8-42.9176.21790000111.7Q200 L201 S206 T207Q200-S203 PolarHBondContact O-N 3.39Å; L201-S203 VanDerWaalsContact C-N 3.33Å; L201-S203 PolarHBondContact O-N 2.86Å; S203-S206 PolarHBondContact O-N 3.39Å; S203-T207 PolarHBondContact O-N 2.88Å; S203-T207 VanDerWaalsContact O-N 3.07Å; S203-T207 PolarHBondContact O-OG1 3.28Å
204I92.1Very high94Very high36 Ų3650 Ų5019%0.18525%0.253CS..Hα-helixtrans-65.1-43.1175.9-61.5166.7000110.6Y141 A171 I199 Q200 L201 Q202 T207 A208Y141-I204 HydrophobicContact CE1-CB 4.11Å; Y141-I204 HydrophobicContact CE1-CG2 4.02Å; Y141-I204 WeakPolarHBondContact OH-CG2 3.39Å; A171-I204 HydrophobicContact CB-CG2 4.05Å; I199-I204 HydrophobicContact CG2-CD1 4.09Å; Q200-I204 WeakPolarHBondContact O-CG1 3.36Å; Q200-I204 PolarHBondContact O-N 3.19Å; L201-I204 PolarHBondContact O-N 3.01Å; Q202-I204 PolarHBondContact O-N 2.75Å; I204-T207 PolarHBondContact O-N 3.4Å; I204-A208 WeakPolarHBondContact O-CB 3.32Å; I204-A208 PolarHBondContact O-N 3.25Å
205A96.7Very high94.4Very high1 Ų149.3 Ų49.31%0.00825%0.254CS..Hα-helixtrans-61-46.9176.900000112Y141 L174 L186 T188 L201 Q202 T207 A208 M209Y141-A205 HydrophobicContact CD1-CB 4.45Å; L174-A205 HydrophobicContact CD2-CB 4.5Å; L186-A205 HydrophobicContact CD2-CB 3.74Å; T188-A205 HydrophobicContact CG2-CB 4.01Å; L201-A205 WeakPolarHBondContact O-CB 3.46Å; L201-A205 PolarHBondContact O-N 3.03Å; Q202-A205 WeakPolarHBondContact O-CB 3.38Å; Q202-A205 PolarHBondContact O-N 3.48Å; A205-T207 PolarHBondContact O-N 3.19Å; A205-A208 WeakPolarHBondContact O-CB 3.35Å; A205-A208 PolarHBondContact O-N 3.18Å; A205-M209 WeakPolarHBondContact O-CG 3.49Å; A205-M209 PolarHBondContact O-N 3.3Å
206S96.6Very high94.5Very high27 Ų2752.8 Ų52.819%0.18929%0.289CS..Hα-helixtrans-58-49.2176-177.60000111Q202 S203 A208 M209 D210 R263Q202-S206 PolarHBondContact O-N 3.17Å; S203-S206 PolarHBondContact O-N 3.39Å; S206-A208 VanDerWaalsContact C-N 3.27Å; S206-A208 PolarHBondContact O-N 3.36Å; S206-M209 PolarHBondContact O-N 3.25Å; S206-M209 VanDerWaalsContact O-N 3.11Å; S206-D210 PolarHBondContact O-N 2.79Å; S206-R263 PolarHBondContact OG-NH2 2.63Å
207T95.4Very high94.7Very high57 Ų5751.6 Ų51.635%0.3527%0.273SS..Hα-helixtrans-59-40.3178.2-54.80000111.3A171 S203 I204 A205 D210 M211A171-T207 HydrophobicContact CB-CG2 3.66Å; S203-T207 PolarHBondContact O-N 2.88Å; S203-T207 VanDerWaalsContact O-N 3.07Å; S203-T207 PolarHBondContact O-OG1 3.28Å; I204-T207 PolarHBondContact O-N 3.4Å; A205-T207 PolarHBondContact O-N 3.19Å; T207-D210 PolarHBondContact O-N 2.91Å; T207-M211 HydrophobicContact CG2-CE 3.84Å; T207-M211 HydrophobicContact CG2-SD 4.45Å; T207-M211 VanDerWaalsContact O-CG 3.29Å; T207-M211 WeakPolarHBondContact O-CG 3.34Å; T207-M211 PolarHBondContact O-N 2.81Å
208A94.4Very high94.9Very high0 Ų048.9 Ų48.90%027%0.271CS..Hα-helixtrans-65.4-39.5177.400000112.1A171 L174 A175 I204 A205 S206 M211 C212A171-A208 HydrophobicContact CB-CB 4.13Å; A171-A208 VanDerWaalsContact O-CB 3.24Å; A171-A208 WeakPolarHBondContact O-CB 3.24Å; L174-A208 HydrophobicContact CB-CB 3.91Å; L174-A208 HydrophobicContact CD2-CB 3.68Å; L174-A208 HydrophobicContact CG-CB 3.76Å; A175-A208 HydrophobicContact CB-CB 4.23Å; A175-A208 WeakPolarHBondContact CB-O 3.37Å; I204-A208 WeakPolarHBondContact O-CB 3.32Å; I204-A208 PolarHBondContact O-N 3.25Å; A205-A208 WeakPolarHBondContact O-CB 3.35Å; A205-A208 PolarHBondContact O-N 3.18Å; S206-A208 VanDerWaalsContact C-N 3.27Å; S206-A208 PolarHBondContact O-N 3.36Å; A208-M211 PolarHBondContact O-N 2.75Å; A208-C212 PolarHBondContact O-N 3.21Å; A208-C212 PolarHBondContact O-SG 3.05Å
209M97.2Very high94.9Very high1 Ų146.9 Ų46.91%0.00526%0.261CS..Hα-helixtrans-67.4-40.1176.2-67.9176.983.200111.8L186 A205 S206 M211 C212 E213 V219 C222 R263L186-M209 HydrophobicContact CD2-CG 3.99Å; L186-M209 HydrophobicContact CD2-SD 4.01Å; A205-M209 WeakPolarHBondContact O-CG 3.49Å; A205-M209 PolarHBondContact O-N 3.3Å; S206-M209 PolarHBondContact O-N 3.25Å; S206-M209 VanDerWaalsContact O-N 3.11Å; M209-M211 VanDerWaalsContact C-N 3.34Å; M209-M211 PolarHBondContact O-N 2.79Å; M209-C212 WeakPolarHBondContact O-CA 3.3Å; M209-C212 WeakPolarHBondContact O-CB 3.38Å; M209-C212 PolarHBondContact O-N 3.17Å; M209-C212 VanDerWaalsContact O-N 3.08Å; M209-E213 PolarHBondContact O-N 2.98Å; M209-V219 HydrophobicContact CE-CB 3.66Å; M209-V219 HydrophobicContact CE-CG1 3.75Å; M209-C222 HydrophobicContact CE-CB 3.94Å; M209-C222 HydrophobicContact SD-CB 3.66Å; M209-R263 HydrophobicContact CE-CG 3.69Å
210D96.2Very high95Very high57 Ų5753.5 Ų53.531%0.30528%0.284SS..Hα-helixtrans-62.8-42.3175.5-59-28.8000110.5S206 T207 C212 E213 E214 K260 R263S206-D210 PolarHBondContact O-N 2.79Å; T207-D210 PolarHBondContact O-N 2.91Å; D210-C212 VanDerWaalsContact C-N 3.27Å; D210-C212 PolarHBondContact O-N 2.77Å; D210-E213 WeakPolarHBondContact O-CB 3.48Å; D210-E213 PolarHBondContact O-N 2.95Å; D210-E213 VanDerWaalsContact O-N 3.14Å; D210-E214 WeakPolarHBondContact O-CG 3.31Å; D210-E214 PolarHBondContact O-N 3.42Å; D210-K260 IonicContact OD1-NZ 3.78Å; D210-R263 IonicContact OD1-CZ 3.7Å; D210-R263 IonicContact OD1-NH1 3.99Å; D210-R263 PolarHBondContact OD1-NH1 2.63Å
211M94.7Very high95Very high58 Ų5852.6 Ų52.629%0.28628%0.277SS..Hα-helixtrans-61.6-31.4171.8-71.2174.217600113.3A171 C172 A175 T207 A208 M209 K215A171-M211 HydrophobicContact CB-CE 4.37Å; A171-M211 HydrophobicContact CB-SD 4.11Å; C172-M211 HydrophobicContact CB-SD 4.29Å; A175-M211 HydrophobicContact CB-CB 4.03Å; T207-M211 HydrophobicContact CG2-CE 3.84Å; T207-M211 HydrophobicContact CG2-SD 4.45Å; T207-M211 VanDerWaalsContact O-CG 3.29Å; T207-M211 WeakPolarHBondContact O-CG 3.34Å; T207-M211 PolarHBondContact O-N 2.81Å; A208-M211 PolarHBondContact O-N 2.75Å; M209-M211 VanDerWaalsContact C-N 3.34Å; M209-M211 PolarHBondContact O-N 2.79Å; M211-K215 WeakPolarHBondContact O-CG 3.4Å; M211-K215 PolarHBondContact O-N 3.3Å
212C96.7Very high95.2Very high0 Ų052.7 Ų52.70%028%0.277CS..Hα-helixtrans-68.2-46173.2-65.20000110.6I179 A208 M209 D210 E214 K215 G216 Y217I179-C212 HydrophobicContact CD1-CB 4.49Å; I179-C212 HydrophobicContact CG1-CB 4.39Å; A208-C212 PolarHBondContact O-N 3.21Å; A208-C212 PolarHBondContact O-SG 3.05Å; M209-C212 WeakPolarHBondContact O-CA 3.3Å; M209-C212 WeakPolarHBondContact O-CB 3.38Å; M209-C212 PolarHBondContact O-N 3.17Å; M209-C212 VanDerWaalsContact O-N 3.08Å; D210-C212 VanDerWaalsContact C-N 3.27Å; D210-C212 PolarHBondContact O-N 2.77Å; C212-E214 VanDerWaalsContact C-N 3.33Å; C212-E214 PolarHBondContact O-N 3.31Å; C212-K215 CarbonylContact O-C 3.55Å; C212-K215 WeakPolarHBondContact O-CA 3.46Å; C212-K215 PolarHBondContact O-N 2.84Å; C212-K215 VanDerWaalsContact O-N 3.07Å; C212-G216 PolarHBondContact O-N 3.45Å; C212-Y217 CarbonylContact C-O 3.44Å; C212-Y217 HydrophobicContact CB-CD1 4.33Å; C212-Y217 WeakPolarHBondContact CB-O 3.39Å; C212-Y217 CarbonylContact O-C 3.36Å; C212-Y217 WeakPolarHBondContact O-CA 3.24Å; C212-Y217 PolarHBondContact O-N 3.38Å
213E96.1Very high95.3Very high80 Ų8052.4 Ų52.437%0.37428%0.276SS..Hα-helixtrans-58.7-44.3177.8-70.9176.2-16500111M209 D210 K215 G216 Y217 K260M209-E213 PolarHBondContact O-N 2.98Å; D210-E213 WeakPolarHBondContact O-CB 3.48Å; D210-E213 PolarHBondContact O-N 2.95Å; D210-E213 VanDerWaalsContact O-N 3.14Å; E213-K215 VanDerWaalsContact C-N 3.26Å; E213-K215 PolarHBondContact O-N 2.8Å; E213-G216 WeakPolarHBondContact O-CA 3.01Å; E213-G216 PolarHBondContact O-N 3.09Å; E213-Y217 PolarHBondContact N-O 3Å; E213-K260 IonicContact OE1-NZ 3.52Å; E213-K260 IonicContact OE2-NZ 3.47Å; E213-K260 PolarHBondContact OE2-NZ 2.87Å
214E96.2Very high95.4Very high163 Ų16350 Ų5076%0.76226%0.259SS*.Hα-helixtrans-59.2-34.7174.8-71.9173.8-178.500113D210 C212 G216D210-E214 WeakPolarHBondContact O-CG 3.31Å; D210-E214 PolarHBondContact O-N 3.42Å; C212-E214 VanDerWaalsContact C-N 3.33Å; C212-E214 PolarHBondContact O-N 3.31Å; E214-G216 PolarHBondContact O-N 2.98Å
215K94.5Very high95.7Very high113 Ų11349.7 Ų49.749%0.49126%0.256SS..THydrogen-bonded Turntrans-83.37.3175-70.5173.5177.41710113.1D176 I179 M211 C212 E213D176-K215 IonicContact OD1-NZ 2.81Å; D176-K215 PolarHBondContact OD1-NZ 3.47Å; I179-K215 HydrophobicContact CD1-CB 3.95Å; I179-K215 HydrophobicContact CD1-CD 3.48Å; I179-K215 VanDerWaalsContact CD1-CD 3.48Å; I179-K215 HydrophobicContact CD1-CG 4.36Å; M211-K215 WeakPolarHBondContact O-CG 3.4Å; M211-K215 PolarHBondContact O-N 3.3Å; C212-K215 CarbonylContact O-C 3.55Å; C212-K215 WeakPolarHBondContact O-CA 3.46Å; C212-K215 PolarHBondContact O-N 2.84Å; C212-K215 VanDerWaalsContact O-N 3.07Å; E213-K215 VanDerWaalsContact C-N 3.26Å; E213-K215 PolarHBondContact O-N 2.8Å
216G95.8Very high95.5Very high73 Ų7350.4 Ų50.475%0.75326%0.259SS*.THydrogen-bonded Turntrans78.318.4178.800000114.6C212 E213 E214C212-G216 PolarHBondContact O-N 3.45Å; E213-G216 WeakPolarHBondContact O-CA 3.01Å; E213-G216 PolarHBondContact O-N 3.09Å; E214-G216 PolarHBondContact O-N 2.98Å
217Y95.7Very high95.5Very high55 Ų5549.4 Ų49.422%0.21625%0.252CS..  trans-118.1115.7179.8-169.5-92.9000111.2I178 I179 K182 C183 C212 E213 V219I178-Y217 HydrophobicContact CG2-CD1 4.16Å; I178-Y217 HydrophobicContact CG2-CE1 3.91Å; I179-Y217 HydrophobicContact CG1-CD1 4.04Å; I179-Y217 HydrophobicContact CG1-CG 4.02Å; K182-Y217 WeakPolarHBondContact CA-OH 3.2Å; K182-Y217 HydrophobicContact CB-CE2 4.48Å; K182-Y217 PolarHBondContact O-OH 3.35Å; K182-Y217 VanDerWaalsContact O-OH 3.12Å; C183-Y217 PolarHBondContact N-OH 3.47Å; C183-Y217 WeakPolarHBondContact O-CE1 3.49Å; C183-Y217 PolarHBondContact O-OH 3.39Å; C212-Y217 CarbonylContact C-O 3.44Å; C212-Y217 HydrophobicContact CB-CD1 4.33Å; C212-Y217 WeakPolarHBondContact CB-O 3.39Å; C212-Y217 CarbonylContact O-C 3.36Å; C212-Y217 WeakPolarHBondContact O-CA 3.24Å; C212-Y217 PolarHBondContact O-N 3.38Å; E213-Y217 PolarHBondContact N-O 3Å; Y217-V219 HydrophobicContact CD1-CG2 4.33Å; Y217-V219 HydrophobicContact CE1-CG2 4.16Å
218S92.6Very high95.3Very high81 Ų8146.8 Ų46.857%0.56624%0.236SC*.  trans-100.1118.6-178.5-176.80000111.6
219V92.6Very high95.1Very high4 Ų447.8 Ų47.82%0.02424%0.242CC..  trans-83.2120.9167.5-174.30000108.1I178 L186 M209 Y217 R221I178-V219 HydrophobicContact CG2-CG2 3.34Å; L186-V219 HydrophobicContact CB-CG1 4.25Å; M209-V219 HydrophobicContact CE-CB 3.66Å; M209-V219 HydrophobicContact CE-CG1 3.75Å; Y217-V219 HydrophobicContact CD1-CG2 4.33Å; Y217-V219 HydrophobicContact CE1-CG2 4.16Å; V219-R221 PolarHBondContact O-N 3.47Å
220R90.7Very high94.1Very high165 Ų16550 Ų5062%0.62326%0.26SS*.  trans-65-39-166.7-63.1-179.5-177161.32.5113.1S184S184-R220 WeakPolarHBondContact O-CB 3.47Å; S184-R220 PolarHBondContact O-N 2.72Å
221R95.2Very high92.4Very high76 Ų7653.7 Ų53.729%0.28727%0.274SS..EExtended strand (participates in β ladder)trans-149.2154.2-173.3-60.8-173.1-175.698.1-1.4111.5F130 I185 L186 V219 R263 Y265F130-R221 PolarHBondContact O-NH1 2.97Å; I185-R221 HydrophobicContact CD1-CB 4.28Å; I185-R221 HydrophobicContact CG1-CB 4.12Å; I185-R221 WeakPolarHBondContact CG1-O 3.24Å; L186-R221 PolarHBondContact N-O 3.05Å; V219-R221 PolarHBondContact O-N 3.47Å; R221-R263 CarbonylContact C-O 2.94Å; R221-R263 WeakPolarHBondContact CA-O 3.31Å; R221-Y265 HydrophobicContact CB-CE2 4.36Å; R221-Y265 HydrophobicContact CG-CE2 4.04Å
222C98Very high90.6Very high2 Ų255.5 Ų55.51%0.01429%0.29CS..EExtended strand (participates in β ladder)trans-123128.5168.4-171.70000109.8L186 M209 R263 D264 Y265L186-C222 CarbonylContact O-C 3.58Å; L186-C222 VanDerWaalsContact O-CA 3.24Å; L186-C222 WeakPolarHBondContact O-CA 3.37Å; M209-C222 HydrophobicContact CE-CB 3.94Å; M209-C222 HydrophobicContact SD-CB 3.66Å; C222-R263 PolarHBondContact N-O 2.88Å; C222-D264 HydrophobicContact CB-CB 4.5Å; C222-D264 VanDerWaalsContact CB-OD1 3.26Å; C222-D264 WeakPolarHBondContact CB-OD1 3.28Å; C222-D264 CarbonylContact O-C 3.59Å; C222-D264 WeakPolarHBondContact O-CA 3.45Å; C222-Y265 PolarHBondContact O-N 3.24Å
223V98.1Very high88.4Confident0 Ų059.6 Ų59.60%032%0.319CS..EExtended strand (participates in β ladder)trans-104.9123.7172.4-1750000108.5M126 F130 I185 L186 I187 T188 Y265 W267 I270M126-V223 HydrophobicContact CE-CG1 4.34Å; M126-V223 HydrophobicContact SD-CG1 4.12Å; F130-V223 HydrophobicContact CD2-CG2 4.25Å; F130-V223 HydrophobicContact CE2-CG2 3.54Å; F130-V223 HydrophobicContact CZ-CG2 4.22Å; I185-V223 HydrophobicContact CD1-CG2 3.97Å; L186-V223 PolarHBondContact O-N 3.46Å; I187-V223 WeakPolarHBondContact CA-O 3.29Å; I187-V223 HydrophobicContact CD1-CB 4.44Å; I187-V223 HydrophobicContact CG1-CB 4.2Å; T188-V223 PolarHBondContact N-O 3.2Å; V223-Y265 CarbonylContact C-O 3.55Å; V223-Y265 WeakPolarHBondContact CA-O 3.31Å; V223-W267 HydrophobicContact CG1-CB 3.87Å; V223-W267 HydrophobicContact CG1-CD2 4.4Å; V223-W267 HydrophobicContact CG1-CE3 3.82Å; V223-W267 HydrophobicContact CG1-CG 4.47Å; V223-I270 HydrophobicContact CG1-CD1 4.11Å; V223-I270 HydrophobicContact CG2-CD1 4.35Å
224V98Very high85.7Confident0 Ų063.5 Ų63.50%033%0.334CS..EExtended strand (participates in β ladder)trans-108.9115.6-176-172.10000109.5T188 D190 Q202 L259 Y265 W266 W267T188-V224 HydrophobicContact CG2-CB 4.4Å; T188-V224 HydrophobicContact CG2-CG1 4.37Å; T188-V224 HydrophobicContact CG2-CG2 3.93Å; T188-V224 CarbonylContact O-C 3.51Å; T188-V224 WeakPolarHBondContact O-CA 3.48Å; D190-V224 HydrophobicContact CB-CG1 4.28Å; Q202-V224 HydrophobicContact CB-CG1 4.16Å; Q202-V224 HydrophobicContact CG-CG1 3.98Å; Q202-V224 HydrophobicContact CG-CG2 3.85Å; V224-L259 HydrophobicContact CB-CD2 4.5Å; V224-L259 HydrophobicContact CG2-CD2 3.94Å; V224-Y265 PolarHBondContact N-O 2.84Å; V224-W266 HydrophobicContact CB-CE3 4.07Å; V224-W266 HydrophobicContact CB-CZ3 4.11Å; V224-W266 HydrophobicContact CG1-CE3 4.06Å; V224-W266 HydrophobicContact CG1-CH2 4.2Å; V224-W266 HydrophobicContact CG1-CZ3 3.57Å; V224-W266 VanDerWaalsContact O-CE3 3.31Å; V224-W267 WeakPolarHBondContact O-CB 3.2Å; V224-W267 PolarHBondContact O-N 3.01Å
225F97.3Very high82.9Confident30 Ų3059.4 Ų59.413%0.13232%0.323CS..EExtended strand (participates in β ladder)trans-78.7131.6171.6-175.9-104.7000110.6M142 I145 E147 T188 A189 D190 H227 W267M142-F225 HydrophobicContact CE-CB 3.79Å; M142-F225 HydrophobicContact CE-CD1 4.31Å; M142-F225 HydrophobicContact CE-CG 4.12Å; I145-F225 HydrophobicContact CD1-CD1 3.52Å; I145-F225 HydrophobicContact CD1-CE1 3.62Å; E147-F225 HydrophobicContact CB-CD2 4.49Å; E147-F225 HydrophobicContact CB-CE2 4.46Å; E147-F225 VanDerWaalsContact CD-CZ 3.44Å; E147-F225 HydrophobicContact CG-CD2 3.98Å; E147-F225 HydrophobicContact CG-CE1 4.24Å; E147-F225 HydrophobicContact CG-CE2 3.55Å; E147-F225 HydrophobicContact CG-CZ 3.68Å; T188-F225 PolarHBondContact O-N 3.32Å; A189-F225 CarbonylContact C-O 3.49Å; A189-F225 VanDerWaalsContact CA-O 3.24Å; A189-F225 WeakPolarHBondContact CA-O 3.36Å; A189-F225 HydrophobicContact CB-CB 4.35Å; D190-F225 PolarHBondContact N-O 2.7Å; F225-H227 HydrophobicContact CD1-CB 3.86Å; F225-H227 HydrophobicContact CE1-CB 4.03Å; F225-H227 PolarHBondContact O-N 3.48Å; F225-W267 HydrophobicContact CB-CB 4.28Å; F225-W267 HydrophobicContact CB-CG 4.46Å; F225-W267 HydrophobicContact CD2-CB 4.1Å; F225-W267 AromaticContact CD2-CD1 3.63Å; F225-W267 AromaticContact CD2-CD2 3.95Å; F225-W267 HydrophobicContact CD2-CD2 3.95Å; F225-W267 AromaticContact CD2-CG 3.66Å; F225-W267 HydrophobicContact CD2-CG 3.66Å; F225-W267 AromaticContact CD2-NE1 3.86Å
226Q94.4Very high80.3Confident16 Ų1659.8 Ų59.88%0.07534%0.335CS..  trans-85.195.7178.1-163.7179.717.200109.4T229 A230 W266 H268Q226-T229 WeakPolarHBondContact CG-OG1 3.33Å; Q226-T229 PolarHBondContact NE2-OG1 3.22Å; Q226-A230 PolarHBondContact NE2-O 3.39Å; Q226-W266 HydrophobicContact CB-CE3 4.11Å; Q226-W266 HydrophobicContact CB-CZ3 3.92Å; Q226-W266 HydrophobicContact CG-CZ3 4.14Å; Q226-H268 PolarHBondContact OE1-CE1 3.47Å; Q226-H268 VanDerWaalsContact OE1-CE1 3.24Å
227H95Very high77.6Confident7 Ų763.1 Ų63.13%0.03234%0.336CS..SBendtrans-101.6-52.9-174.2-176.944.2000112.8I145 A189 D190 G191 F225 E363I145-H227 VanDerWaalsContact CG2-CE1 3.45Å; I145-H227 WeakPolarHBondContact CG2-CE1 3.5Å; A189-H227 HydrophobicContact CB-CB 4.12Å; D190-H227 VanDerWaalsContact CG-N 3.34Å; D190-H227 WeakPolarHBondContact OD1-CA 3.42Å; D190-H227 WeakPolarHBondContact OD1-CB 3.44Å; D190-H227 PolarHBondContact OD1-N 3.47Å; D190-H227 PolarHBondContact OD2-N 3Å; G191-H227 PolarHBondContact O-CD2 3.2Å; F225-H227 HydrophobicContact CD1-CB 3.86Å; F225-H227 HydrophobicContact CE1-CB 4.03Å; F225-H227 PolarHBondContact O-N 3.48Å; H227-E363 IonicContact CD2-OE1 2.9Å; H227-E363 PolarHBondContact CD2-OE1 2.96Å; H227-E363 IonicContact CE1-OE1 2.68Å; H227-E363 IonicContact CE1-OE2 3.06Å; H227-E363 IonicContact NE2-OE1 2.77Å; H227-E363 PolarHBondContact NE2-OE1 2.73Å; H227-E363 IonicContact NE2-OE2 2.71Å; H227-E363 PolarHBondContact NE2-OE2 3.39Å
228V92.7Very high74.9Confident2 Ų264 Ų641%0.01236%0.362CS..SBendtrans-102.4-20.5-174.2-64.50000113.5D190 L198 P251 A252 L255D190-V228 PolarHBondContact OD1-N 2.89Å; D190-V228 PolarHBondContact OD2-N 2.8Å; L198-V228 HydrophobicContact CD1-CG2 4.32Å; V228-P251 CarbonylContact O-C 3.24Å; V228-P251 WeakPolarHBondContact O-CA 3.33Å; V228-A252 HydrophobicContact CB-CB 4.18Å; V228-A252 HydrophobicContact CG2-CB 4.38Å; V228-A252 PolarHBondContact O-N 2.79Å; V228-L255 HydrophobicContact CG2-CD2 3.51Å
229T88.5Confident72.2Confident21 Ų2166.4 Ų66.413%0.12937%0.367CS..SBendtrans-84.3156.617757.90000112.4D190 Q226 L255 V257D190-T229 WeakPolarHBondContact OD2-CB 3.1Å; D190-T229 WeakPolarHBondContact OD2-CG2 3.38Å; D190-T229 PolarHBondContact OD2-N 3.47Å; D190-T229 PolarHBondContact OD2-OG1 3.06Å; Q226-T229 WeakPolarHBondContact CG-OG1 3.33Å; Q226-T229 PolarHBondContact NE2-OG1 3.22Å; T229-L255 HydrophobicContact CG2-CB 3.97Å; T229-L255 HydrophobicContact CG2-CD2 4.08Å; T229-L255 HydrophobicContact CG2-CG 4.22Å; T229-V257 HydrophobicContact CG2-CG2 3.95Å
230A76.3Confident69.9Low46 Ų4669.8 Ų69.838%0.3839%0.391SS..PPolyproline II helixtrans-79.9148.1-179.700000112.8Q226 P232 P251Q226-A230 PolarHBondContact NE2-O 3.39Å; A230-P232 CarbonylContact O-C 3.6Å; A230-P251 HydrophobicContact CB-CB 3.72Å; A230-P251 HydrophobicContact CB-CG 3.98Å
231F62.2Low67.9Low136 Ų13668.8 Ų68.860%0.59640%0.398SS*.SBendtrans-84.4141.2169.5-116.1-82.1000111.5H268F231-H268 AromaticContact CE1-CD2 3.8Å; F231-H268 AromaticContact CE1-NE2 4Å; F231-H268 HydrophobicContact CE2-CB 4.18Å; F231-H268 AromaticContact CE2-CG 3.91Å; F231-H268 AromaticContact CE2-ND1 3.89Å; F231-H268 HydrophobicContact CZ-CB 3.66Å; F231-H268 AromaticContact CZ-CD2 3.33Å; F231-H268 WeakPolarHBondContact CZ-CD2 3.2Å; F231-H268 AromaticContact CZ-CE1 3.91Å; F231-H268 AromaticContact CZ-CG 3.31Å; F231-H268 AromaticContact CZ-ND1 3.69Å; F231-H268 AromaticContact CZ-NE2 3.72Å
232P56.7Low65.8Low96 Ų9672 Ų7262%0.62342%0.421SS*.PPolyproline II helixcis-79152.2-3031.9-29.6000110.6A230 K234A230-P232 CarbonylContact O-C 3.6Å; P232-K234 PolarHBondContact O-N 2.81Å
233S50.2Low64Low86 Ų8675.5 Ų75.560%0.60144%0.442SS*.SBendtrans-69.15.1-179.8730000114.9
234K39.7Very low62.6Low161 Ų16183.5 Ų83.570%0.748%0.479SS*.SBendtrans-126.2114.4178.6-70.6-178.8179175.40110.6P232 T236P232-K234 PolarHBondContact O-N 2.81Å; K234-T236 PolarHBondContact O-N 2.88Å
235S37.1Very low61.5Low77 Ų7785.3 Ų85.354%0.53849%0.492SS..  trans-57.5109.1162.7177.60000108.4N237 G238 I239S235-N237 PolarHBondContact O-N 2.77Å; S235-G238 WeakPolarHBondContact OG-CA 3.45Å; S235-G238 PolarHBondContact OG-N 3.44Å; S235-I239 PolarHBondContact OG-N 3.06Å; S235-I239 PolarHBondContact OG-O 3.15Å
236T39.1Very low61Low121 Ų12190.5 Ų90.574%0.74252%0.515SS*.SBendtrans-79.3-1.8176.542.70000113.2K234K234-T236 PolarHBondContact O-N 2.88Å
237N38.8Very low60.8Low144 Ų14494 Ų9477%0.7754%0.537SS*.SBendtrans-149.623.5-177.9-83.3-35.9000115.6S235 I239S235-N237 PolarHBondContact O-N 2.77Å; N237-I239 PolarHBondContact O-N 2.99Å
238G39.6Very low60.6Low74 Ų7493.8 Ų93.876%0.76354%0.536SS*.SBendtrans69.44.4174.700000115.7S235S235-G238 WeakPolarHBondContact OG-CA 3.45Å; S235-G238 PolarHBondContact OG-N 3.44Å
239I36.9Very low60.6Low131 Ų13195.4 Ų95.467%0.67255%0.546SS*.  trans-91.8111.6169.4-56.9174.4000106.8S235 N237 N241S235-I239 PolarHBondContact OG-N 3.06Å; S235-I239 PolarHBondContact OG-O 3.15Å; N237-I239 PolarHBondContact O-N 2.99Å; I239-N241 PolarHBondContact O-N 2.68Å
240S43.6Very low60.6Low74 Ų7499.8 Ų99.852%0.51756%0.56SS.*  trans-71.5113.5169.856.80000108.3N242S240-N242 WeakPolarHBondContact CB-OD1 3.28Å; S240-N242 PolarHBondContact O-N 3.46Å; S240-N242 PolarHBondContact OG-OD1 3.17Å
241N48.3Very low61.3Low144 Ų14499.1 Ų99.177%0.7755%0.552SS**  trans-6688.8159.3-79.1-13.8000106.7I239 V243I239-N241 PolarHBondContact O-N 2.68Å; N241-V243 PolarHBondContact O-N 2.9Å
242N51Low62.4Low143 Ų14392.7 Ų92.777%0.76552%0.524SS*.  trans-7069.4172.6-78.5-12000108.7S240 E244S240-N242 WeakPolarHBondContact CB-OD1 3.28Å; S240-N242 PolarHBondContact O-N 3.46Å; S240-N242 PolarHBondContact OG-OD1 3.17Å; N242-E244 PolarHBondContact O-N 3.26Å
243V60.8Low63.4Low77 Ų7791.4 Ų91.447%0.46752%0.517SS..  trans-71.1109.4160.6-175.70000105.3N241 S245 P251 S253N241-V243 PolarHBondContact O-N 2.9Å; V243-S245 PolarHBondContact O-N 3.36Å; V243-S245 VanDerWaalsContact O-N 3.09Å; V243-P251 HydrophobicContact CB-CG 4.42Å; V243-P251 HydrophobicContact CG1-CG 4.05Å; V243-S253 PolarHBondContact O-OG 3.31Å
244E67.7Low64.7Low167 Ų16795 Ų9578%0.7853%0.527SS*.  trans-60.7112.7177.2-166.2176.1-164.400108.7N242 K246N242-E244 PolarHBondContact O-N 3.26Å; E244-K246 PolarHBondContact O-N 3.14Å
245S76Confident67Low39 Ų3988.2 Ų88.227%0.27350%0.498SS..PPolyproline II helixtrans-63124177.2-88.10000109.8V243 P251 S253V243-S245 PolarHBondContact O-N 3.36Å; V243-S245 VanDerWaalsContact O-N 3.09Å; S245-P251 PolarHBondContact OG-O 3.07Å; S245-S253 PolarHBondContact OG-N 3.08Å; S245-S253 PolarHBondContact OG-OG 2.76Å
246K87.5Confident69.4Low139 Ų13990.7 Ų90.760%0.60451%0.505SS*.PPolyproline II helixtrans-103.1137.6169.5-69-178.1-177.2178.90109.7E244 G248 V249E244-K246 PolarHBondContact O-N 3.14Å; K246-G248 PolarHBondContact O-N 2.89Å; K246-V249 HydrophobicContact CB-CB 3.97Å; K246-V249 HydrophobicContact CB-CG2 4.07Å; K246-V249 PolarHBondContact O-N 3.01Å; K246-V249 VanDerWaalsContact O-O 3.12Å
247V89.5Confident71.9Confident90 Ų9085.9 Ų85.955%0.54548%0.476SS..THydrogen-bonded Turntrans-59.1129179.51750000110.3W193 S196 V249W193-V247 HydrophobicContact CZ3-CG1 4.13Å; S196-V247 VanDerWaalsContact CA-CG1 3.49Å; S196-V247 VanDerWaalsContact CB-CG1 3.45Å; S196-V247 WeakPolarHBondContact O-CG1 3.38Å; V247-V249 PolarHBondContact O-N 2.84Å
248G90.9Very high74.3Confident1 Ų183 Ų831%0.0147%0.465CS..THydrogen-bonded Turntrans79.1-1.4-179.300000115.1N103 W193 G195 K246N103-G248 VanDerWaalsContact ND2-CA 3.33Å; N103-G248 WeakPolarHBondContact ND2-CA 3.43Å; N103-G248 PolarHBondContact ND2-O 2.92Å; W193-G248 VanDerWaalsContact CD2-CA 3.49Å; G195-G248 WeakPolarHBondContact O-CA 3.4Å; K246-G248 PolarHBondContact O-N 2.89Å
249V92.2Very high76.9Confident36 Ų3682.2 Ų82.222%0.21844%0.442CS..SBendtrans-116.1139.7-178.7-179.40000108.8D104 W193 K246 V247D104-V249 HydrophobicContact CB-CG2 4.18Å; D104-V249 WeakPolarHBondContact OD2-CG1 3.41Å; W193-V249 PolarHBondContact NE1-O 2.99Å; K246-V249 HydrophobicContact CB-CB 3.97Å; K246-V249 HydrophobicContact CB-CG2 4.07Å; K246-V249 PolarHBondContact O-N 3.01Å; K246-V249 VanDerWaalsContact O-O 3.12Å; V247-V249 PolarHBondContact O-N 2.84Å
250R89.5Confident79.6Confident114 Ų11480.1 Ų80.143%0.4343%0.428SS..SBendtrans-88147.1172.963.6173.8-167.4161.7-2.1110.9D107D107-R250 VanDerWaalsContact CG-NE 3.26Å; D107-R250 IonicContact OD1-CZ 3.66Å; D107-R250 IonicContact OD1-NE 3Å; D107-R250 PolarHBondContact OD1-NE 3.29Å; D107-R250 IonicContact OD1-NH2 2.72Å; D107-R250 PolarHBondContact OD1-NH2 3.5Å; D107-R250 VanDerWaalsContact OD2-CD 3.23Å; D107-R250 WeakPolarHBondContact OD2-CD 3.38Å; D107-R250 IonicContact OD2-CZ 3.11Å; D107-R250 IonicContact OD2-NE 3.85Å; D107-R250 PolarHBondContact OD2-NE 2.79Å; D107-R250 IonicContact OD2-NH2 3.34Å
251P89.3Confident81.9Confident31 Ų3184.4 Ų84.420%0.20145%0.446CS..  cis-79.1147.11.432.7-35000113.4V228 A230 V243 S245 S253V228-P251 CarbonylContact O-C 3.24Å; V228-P251 WeakPolarHBondContact O-CA 3.33Å; A230-P251 HydrophobicContact CB-CB 3.72Å; A230-P251 HydrophobicContact CB-CG 3.98Å; V243-P251 HydrophobicContact CB-CG 4.42Å; V243-P251 HydrophobicContact CG1-CG 4.05Å; S245-P251 PolarHBondContact OG-O 3.07Å; P251-S253 PolarHBondContact O-N 3.47Å
252A86.1Confident84Confident2 Ų279.8 Ų79.82%0.01743%0.432CS..  trans-85.476.716400000109.1W193 L198 V228 M254 L255W193-A252 HydrophobicContact CZ2-CB 3.77Å; L198-A252 HydrophobicContact CD1-CB 4.1Å; L198-A252 HydrophobicContact CD2-CB 4.18Å; V228-A252 HydrophobicContact CB-CB 4.18Å; V228-A252 HydrophobicContact CG2-CB 4.38Å; V228-A252 PolarHBondContact O-N 2.79Å; A252-M254 PolarHBondContact O-N 2.79Å; A252-L255 HydrophobicContact CB-CB 4.48Å; A252-L255 WeakPolarHBondContact O-CB 3.12Å; A252-L255 PolarHBondContact O-N 2.96Å
253S77.9Confident86Confident68 Ų6873.6 Ų73.648%0.47640%0.398SS..THydrogen-bonded Turntrans-60.1-12.9-17757.80000114.6V243 S245 P251V243-S253 PolarHBondContact O-OG 3.31Å; S245-S253 PolarHBondContact OG-N 3.08Å; S245-S253 PolarHBondContact OG-OG 2.76Å; P251-S253 PolarHBondContact O-N 3.47Å
254M77.8Confident87.8Confident163 Ų16370.4 Ų70.480%0.80338%0.378SS*.THydrogen-bonded Turntrans-83.2-11.7176.5-54.4-64-75.100114A252 D256A252-M254 PolarHBondContact O-N 2.79Å; M254-D256 PolarHBondContact O-N 2.61Å
255L87.1Confident89.1Confident17 Ų1766.3 Ų66.39%0.08936%0.356CS..  trans-81.3113.7-176.3-177.261.1000110.7D190 L198 Q200 V228 T229 A252 V257D190-L255 HydrophobicContact CB-CD2 4.47Å; L198-L255 HydrophobicContact CD2-CB 4.26Å; L198-L255 HydrophobicContact CD2-CD1 4.32Å; Q200-L255 HydrophobicContact CB-CD1 4.07Å; Q200-L255 HydrophobicContact CG-CD1 3.51Å; V228-L255 HydrophobicContact CG2-CD2 3.51Å; T229-L255 HydrophobicContact CG2-CB 3.97Å; T229-L255 HydrophobicContact CG2-CD2 4.08Å; T229-L255 HydrophobicContact CG2-CG 4.22Å; A252-L255 HydrophobicContact CB-CB 4.48Å; A252-L255 WeakPolarHBondContact O-CB 3.12Å; A252-L255 PolarHBondContact O-N 2.96Å; L255-V257 HydrophobicContact CD2-CG2 4.11Å; L255-V257 HydrophobicContact CG-CG2 3.88Å
256D87.6Confident90.1Very high130 Ų13066.1 Ų66.170%0.69535%0.35SS*.  trans-82.9139.1165.7-171.824.4000110.2M254M254-D256 PolarHBondContact O-N 2.61Å
257V92.1Very high90.5Very high20 Ų2060.2 Ų60.212%0.12132%0.324CS..  trans-132.180.7-174.9-169.30000109D190 Q202 T229 L255 L259 W266D190-V257 HydrophobicContact CB-CG1 4.2Å; D190-V257 HydrophobicContact CB-CG2 3.85Å; Q202-V257 HydrophobicContact CB-CG1 3.9Å; Q202-V257 HydrophobicContact CG-CG1 3.74Å; T229-V257 HydrophobicContact CG2-CG2 3.95Å; L255-V257 HydrophobicContact CD2-CG2 4.11Å; L255-V257 HydrophobicContact CG-CG2 3.88Å; V257-L259 HydrophobicContact CG1-CD2 4.1Å; V257-L259 PolarHBondContact O-N 3.08Å; V257-W266 HydrophobicContact CB-CH2 4.02Å; V257-W266 HydrophobicContact CB-CZ2 4.25Å; V257-W266 HydrophobicContact CG1-CH2 3.69Å; V257-W266 HydrophobicContact CG1-CZ2 4.12Å; V257-W266 HydrophobicContact CG2-CH2 4.38Å
258P89.2Confident90.8Very high83 Ų8358 Ų5854%0.53931%0.307SS..PPolyproline II helixtrans-71.6119.6-179.128.6-33.6000110.5Q202Q202-P258 PolarHBondContact NE2-O 2.87Å
259L93.1Very high91Very high57 Ų5762.3 Ų62.330%0.29833%0.33SS..PPolyproline II helixtrans-97.1132.5175.4-60.5-166.8000111Q202 V224 V257 D264 W266Q202-L259 HydrophobicContact CG-CD2 4.25Å; V224-L259 HydrophobicContact CB-CD2 4.5Å; V224-L259 HydrophobicContact CG2-CD2 3.94Å; V257-L259 HydrophobicContact CG1-CD2 4.1Å; V257-L259 PolarHBondContact O-N 3.08Å; L259-D264 HydrophobicContact CB-CB 3.95Å; L259-D264 HydrophobicContact CD2-CB 3.99Å; L259-D264 HydrophobicContact CG-CB 4.41Å; L259-W266 HydrophobicContact CD1-CD2 4Å; L259-W266 HydrophobicContact CD1-CG 4.01Å; L259-W266 HydrophobicContact CD1-CZ2 4.1Å; L259-W266 VanDerWaalsContact CD1-NE1 3.26Å; L259-W266 HydrophobicContact CD2-CZ2 4.44Å; L259-W266 HydrophobicContact CG-CZ2 4.34Å
260K93.8Very high91.2Very high87 Ų8761.9 Ų61.938%0.37833%0.326SS..PPolyproline II helixtrans-80.7119.4173-169.4179.5-174.6-179.80109.6D210 E213 R263 D264D210-K260 IonicContact OD1-NZ 3.78Å; E213-K260 IonicContact OE1-NZ 3.52Å; E213-K260 IonicContact OE2-NZ 3.47Å; E213-K260 PolarHBondContact OE2-NZ 2.87Å; K260-R263 HydrophobicContact CB-CB 4.27Å; K260-R263 HydrophobicContact CD-CB 4.38Å; K260-R263 HydrophobicContact CG-CB 4.39Å; K260-R263 PolarHBondContact O-N 2.87Å; K260-R263 VanDerWaalsContact O-N 3.13Å; K260-D264 WeakPolarHBondContact CB-OD2 3.5Å; K260-D264 PolarHBondContact N-OD2 2.81Å; K260-D264 PolarHBondContact O-N 2.6Å
261D92.8Very high91.5Very high164 Ų16457.4 Ų57.488%0.87731%0.311SS*.THydrogen-bonded Turntrans-57.5142.4-180-17133.6000111.9R263D261-R263 PolarHBondContact O-N 2.83Å; D261-R263 VanDerWaalsContact O-N 3.1Å
262G91.2Very high91.8Very high47 Ų4760 Ų6049%0.48533%0.33SS..THydrogen-bonded Turntrans70-7.6-175.100000116.2Y265G262-Y265 PolarHBondContact O-OH 3.15Å
263R94.7Very high92.3Very high13 Ų1364.9 Ų64.95%0.04936%0.359CS..THydrogen-bonded Turntrans-114.4-50.8178.2-170.8-174.472.8-174.7-5.1112S206 M209 D210 R221 C222 K260 D261 Y265S206-R263 PolarHBondContact OG-NH2 2.63Å; M209-R263 HydrophobicContact CE-CG 3.69Å; D210-R263 IonicContact OD1-CZ 3.7Å; D210-R263 IonicContact OD1-NH1 3.99Å; D210-R263 PolarHBondContact OD1-NH1 2.63Å; R221-R263 CarbonylContact C-O 2.94Å; R221-R263 WeakPolarHBondContact CA-O 3.31Å; C222-R263 PolarHBondContact N-O 2.88Å; K260-R263 HydrophobicContact CB-CB 4.27Å; K260-R263 HydrophobicContact CD-CB 4.38Å; K260-R263 HydrophobicContact CG-CB 4.39Å; K260-R263 PolarHBondContact O-N 2.87Å; K260-R263 VanDerWaalsContact O-N 3.13Å; D261-R263 PolarHBondContact O-N 2.83Å; D261-R263 VanDerWaalsContact O-N 3.1Å; R263-Y265 WeakPolarHBondContact O-CD2 3.1Å; R263-Y265 WeakPolarHBondContact O-CE2 3.32Å
264D96.9Very high93.3Very high11 Ų1162 Ų626%0.05934%0.338CS..EExtended strand (participates in β ladder)trans-104.3129.6-168.9-52.9-24.7000110.7C222 L259 K260C222-D264 HydrophobicContact CB-CB 4.5Å; C222-D264 VanDerWaalsContact CB-OD1 3.26Å; C222-D264 WeakPolarHBondContact CB-OD1 3.28Å; C222-D264 CarbonylContact O-C 3.59Å; C222-D264 WeakPolarHBondContact O-CA 3.45Å; L259-D264 HydrophobicContact CB-CB 3.95Å; L259-D264 HydrophobicContact CD2-CB 3.99Å; L259-D264 HydrophobicContact CG-CB 4.41Å; K260-D264 WeakPolarHBondContact CB-OD2 3.5Å; K260-D264 PolarHBondContact N-OD2 2.81Å; K260-D264 PolarHBondContact O-N 2.6Å
265Y96.5Very high94.2Very high81 Ų8157.8 Ų57.832%0.31832%0.323SS..EExtended strand (participates in β ladder)trans-130.7139.8-176.5-59.7-91.4000111.1R221 C222 V223 V224 G262 R263 W267R221-Y265 HydrophobicContact CB-CE2 4.36Å; R221-Y265 HydrophobicContact CG-CE2 4.04Å; C222-Y265 PolarHBondContact O-N 3.24Å; V223-Y265 CarbonylContact C-O 3.55Å; V223-Y265 WeakPolarHBondContact CA-O 3.31Å; V224-Y265 PolarHBondContact N-O 2.84Å; G262-Y265 PolarHBondContact O-OH 3.15Å; R263-Y265 WeakPolarHBondContact O-CD2 3.1Å; R263-Y265 WeakPolarHBondContact O-CE2 3.32Å; Y265-W267 PolarHBondContact O-N 2.97Å
266W96.2Very high94.7Very high35 Ų3563.4 Ų63.413%0.13335%0.349CS..EExtended strand (participates in β ladder)trans-70.2129.5171.2-74118.2000111.2D190 V224 Q226 V257 L259 H268 D269 I270D190-W266 HydrophobicContact CB-CH2 4.21Å; D190-W266 HydrophobicContact CB-CZ3 4.21Å; V224-W266 HydrophobicContact CB-CE3 4.07Å; V224-W266 HydrophobicContact CB-CZ3 4.11Å; V224-W266 HydrophobicContact CG1-CE3 4.06Å; V224-W266 HydrophobicContact CG1-CH2 4.2Å; V224-W266 HydrophobicContact CG1-CZ3 3.57Å; V224-W266 VanDerWaalsContact O-CE3 3.31Å; Q226-W266 HydrophobicContact CB-CE3 4.11Å; Q226-W266 HydrophobicContact CB-CZ3 3.92Å; Q226-W266 HydrophobicContact CG-CZ3 4.14Å; V257-W266 HydrophobicContact CB-CH2 4.02Å; V257-W266 HydrophobicContact CB-CZ2 4.25Å; V257-W266 HydrophobicContact CG1-CH2 3.69Å; V257-W266 HydrophobicContact CG1-CZ2 4.12Å; V257-W266 HydrophobicContact CG2-CH2 4.38Å; L259-W266 HydrophobicContact CD1-CD2 4Å; L259-W266 HydrophobicContact CD1-CG 4.01Å; L259-W266 HydrophobicContact CD1-CZ2 4.1Å; L259-W266 VanDerWaalsContact CD1-NE1 3.26Å; L259-W266 HydrophobicContact CD2-CZ2 4.44Å; L259-W266 HydrophobicContact CG-CZ2 4.34Å; W266-H268 VanDerWaalsContact C-N 3.28Å; W266-H268 AromaticContact CD2-CE1 3.74Å; W266-H268 AromaticContact CE3-CE1 3.88Å; W266-H268 AromaticContact CG-CE1 3.61Å; W266-H268 AromaticContact CG-NE2 3.96Å; W266-H268 PolarHBondContact O-N 2.96Å; W266-D269 HydrophobicContact CB-CB 4.18Å; W266-D269 PolarHBondContact O-N 3.23Å; W266-I270 WeakPolarHBondContact O-CD1 3.44Å; W266-I270 WeakPolarHBondContact O-CG1 3.46Å; W266-I270 PolarHBondContact O-N 3.47Å
267W97.3Very high95.1Very high15 Ų1564.1 Ų64.16%0.05735%0.353CS..Hα-helixtrans-52.7-45.4175.6175.1-75.7000112.2I123 M126 E147 T151 I187 V223 V224 F225 Y265 I270 I271I123-W267 HydrophobicContact CB-CH2 4.37Å; I123-W267 HydrophobicContact CD1-CH2 3.65Å; I123-W267 HydrophobicContact CD1-CZ2 3.54Å; I123-W267 HydrophobicContact CG1-CH2 3.6Å; I123-W267 HydrophobicContact CG1-CZ2 3.43Å; I123-W267 VanDerWaalsContact CG1-CZ2 3.43Å; I123-W267 HydrophobicContact CG2-CH2 3.79Å; I123-W267 HydrophobicContact CG2-CZ2 4.47Å; I123-W267 HydrophobicContact CG2-CZ3 4.47Å; M126-W267 HydrophobicContact CE-CE3 4Å; M126-W267 HydrophobicContact CE-CH2 4.33Å; M126-W267 HydrophobicContact CE-CZ3 3.83Å; E147-W267 HydrophobicContact CB-CZ2 4.48Å; E147-W267 HydrophobicContact CG-CZ2 4.29Å; T151-W267 VanDerWaalsContact OG1-CH2 3.31Å; T151-W267 WeakPolarHBondContact OG1-CH2 3.48Å; I187-W267 HydrophobicContact CD1-CZ3 4.25Å; I187-W267 HydrophobicContact CG2-CE3 4.06Å; I187-W267 HydrophobicContact CG2-CZ3 3.75Å; V223-W267 HydrophobicContact CG1-CB 3.87Å; V223-W267 HydrophobicContact CG1-CD2 4.4Å; V223-W267 HydrophobicContact CG1-CE3 3.82Å; V223-W267 HydrophobicContact CG1-CG 4.47Å; V224-W267 WeakPolarHBondContact O-CB 3.2Å; V224-W267 PolarHBondContact O-N 3.01Å; F225-W267 HydrophobicContact CB-CB 4.28Å; F225-W267 HydrophobicContact CB-CG 4.46Å; F225-W267 HydrophobicContact CD2-CB 4.1Å; F225-W267 AromaticContact CD2-CD1 3.63Å; F225-W267 AromaticContact CD2-CD2 3.95Å; F225-W267 HydrophobicContact CD2-CD2 3.95Å; F225-W267 AromaticContact CD2-CG 3.66Å; F225-W267 HydrophobicContact CD2-CG 3.66Å; F225-W267 AromaticContact CD2-NE1 3.86Å; Y265-W267 PolarHBondContact O-N 2.97Å; W267-I270 PolarHBondContact O-N 2.56Å; W267-I271 HydrophobicContact CD2-CG1 4.36Å; W267-I271 HydrophobicContact CG-CG1 4.26Å; W267-I271 WeakPolarHBondContact O-CB 3.42Å; W267-I271 WeakPolarHBondContact O-CG1 3.41Å; W267-I271 PolarHBondContact O-N 3.06Å
268H94.5Very high95.3Very high42 Ų4264.3 Ų64.319%0.19435%0.354CS..Hα-helixtrans-70-35.7-174.756.3-101.2000112.8Q226 F231 W266 I270 S272Q226-H268 PolarHBondContact OE1-CE1 3.47Å; Q226-H268 VanDerWaalsContact OE1-CE1 3.24Å; F231-H268 AromaticContact CE1-CD2 3.8Å; F231-H268 AromaticContact CE1-NE2 4Å; F231-H268 HydrophobicContact CE2-CB 4.18Å; F231-H268 AromaticContact CE2-CG 3.91Å; F231-H268 AromaticContact CE2-ND1 3.89Å; F231-H268 HydrophobicContact CZ-CB 3.66Å; F231-H268 AromaticContact CZ-CD2 3.33Å; F231-H268 WeakPolarHBondContact CZ-CD2 3.2Å; F231-H268 AromaticContact CZ-CE1 3.91Å; F231-H268 AromaticContact CZ-CG 3.31Å; F231-H268 AromaticContact CZ-ND1 3.69Å; F231-H268 AromaticContact CZ-NE2 3.72Å; W266-H268 VanDerWaalsContact C-N 3.28Å; W266-H268 AromaticContact CD2-CE1 3.74Å; W266-H268 AromaticContact CE3-CE1 3.88Å; W266-H268 AromaticContact CG-CE1 3.61Å; W266-H268 AromaticContact CG-NE2 3.96Å; W266-H268 PolarHBondContact O-N 2.96Å; H268-I270 VanDerWaalsContact C-N 3.28Å; H268-I270 PolarHBondContact O-N 3.08Å; H268-S272 WeakPolarHBondContact O-CB 3.4Å; H268-S272 PolarHBondContact O-N 2.97Å; H268-S272 PolarHBondContact O-OG 2.65Å
269D95.1Very high95.5Very high93 Ų9365.9 Ų65.950%0.49736%0.358SS..Hα-helixtrans-59.5-44175.2-72.7-18.7000109.9W266 S272W266-D269 HydrophobicContact CB-CB 4.18Å; W266-D269 PolarHBondContact O-N 3.23Å; D269-S272 PolarHBondContact O-OG 2.59Å
270I96Very high95.7Very high27 Ų2763.1 Ų63.114%0.13834%0.344CS..Hα-helixtrans-73.6-50.9-179.4-53.8152.4000111.3M126 F130 V223 W266 W267 H268 S272 T273M126-I270 HydrophobicContact CB-CG2 4.42Å; M126-I270 HydrophobicContact CG-CG2 3.71Å; M126-I270 HydrophobicContact SD-CB 4.39Å; M126-I270 HydrophobicContact SD-CD1 4.3Å; M126-I270 HydrophobicContact SD-CG2 4.16Å; F130-I270 HydrophobicContact CE2-CD1 3.81Å; F130-I270 HydrophobicContact CZ-CD1 3.52Å; F130-I270 HydrophobicContact CZ-CG1 4.24Å; V223-I270 HydrophobicContact CG1-CD1 4.11Å; V223-I270 HydrophobicContact CG2-CD1 4.35Å; W266-I270 WeakPolarHBondContact O-CD1 3.44Å; W266-I270 WeakPolarHBondContact O-CG1 3.46Å; W266-I270 PolarHBondContact O-N 3.47Å; W267-I270 PolarHBondContact O-N 2.56Å; H268-I270 VanDerWaalsContact C-N 3.28Å; H268-I270 PolarHBondContact O-N 3.08Å; I270-S272 PolarHBondContact O-N 2.92Å; I270-T273 PolarHBondContact O-N 2.8Å; I270-T273 PolarHBondContact O-OG1 3.41Å
271I96.4Very high95.9Very high20 Ų2062.8 Ų62.810%0.10335%0.35CS..Hα-helixtrans-62.8-34.4-175.6-72.6-70.4000110.9R122 I123 M126 W267 T273 I274R122-I271 HydrophobicContact CB-CD1 4.21Å; R122-I271 PolarHBondContact NH2-O 2.86Å; I123-I271 HydrophobicContact CG1-CD1 4.22Å; M126-I271 HydrophobicContact CB-CD1 4.08Å; M126-I271 HydrophobicContact SD-CD1 4.04Å; M126-I271 HydrophobicContact SD-CG1 4.13Å; W267-I271 HydrophobicContact CD2-CG1 4.36Å; W267-I271 HydrophobicContact CG-CG1 4.26Å; W267-I271 WeakPolarHBondContact O-CB 3.42Å; W267-I271 WeakPolarHBondContact O-CG1 3.41Å; W267-I271 PolarHBondContact O-N 3.06Å; I271-T273 PolarHBondContact O-N 3.02Å; I271-I274 HydrophobicContact CD1-CD1 4.48Å; I271-I274 PolarHBondContact O-N 2.91Å
272S95.6Very high96.1Very high85 Ų8555.8 Ų55.859%0.59431%0.313SS*.Hα-helixtrans-60.2-27.3176.173.90000113.7H268 D269 I270 I274H268-S272 WeakPolarHBondContact O-CB 3.4Å; H268-S272 PolarHBondContact O-N 2.97Å; H268-S272 PolarHBondContact O-OG 2.65Å; D269-S272 PolarHBondContact O-OG 2.59Å; I270-S272 PolarHBondContact O-N 2.92Å; S272-I274 VanDerWaalsContact C-N 3.29Å; S272-I274 PolarHBondContact O-N 2.83Å
273T97.2Very high96.5Very high105 Ų10557.7 Ų57.764%0.64431%0.31SS*.THydrogen-bonded Turntrans-80.1-9.1175.871.60000114I270 I271I270-T273 PolarHBondContact O-N 2.8Å; I270-T273 PolarHBondContact O-OG1 3.41Å; I271-T273 PolarHBondContact O-N 3.02Å
274I97.9Very high96.7Very high7 Ų760.2 Ų60.24%0.03632%0.319CS..SBendtrans-103.3114.8-178.1-57.5177.3000108.8R122 K125 M126 I271 S272 T278R122-I274 HydrophobicContact CB-CG2 4.1Å; R122-I274 HydrophobicContact CG-CG2 4.05Å; R122-I274 VanDerWaalsContact CZ-O 3.28Å; R122-I274 PolarHBondContact NE-O 3.48Å; R122-I274 PolarHBondContact NH2-O 2.82Å; R122-I274 WeakPolarHBondContact O-CD1 3.36Å; K125-I274 HydrophobicContact CB-CD1 4.25Å; K125-I274 HydrophobicContact CB-CG2 4.06Å; K125-I274 HydrophobicContact CG-CD1 4.31Å; K125-I274 HydrophobicContact CG-CG2 4.05Å; M126-I274 HydrophobicContact CB-CD1 3.77Å; I271-I274 HydrophobicContact CD1-CD1 4.48Å; I271-I274 PolarHBondContact O-N 2.91Å; S272-I274 VanDerWaalsContact C-N 3.29Å; S272-I274 PolarHBondContact O-N 2.83Å; I274-T278 HydrophobicContact CG2-CG2 3.72Å
275P97.4Very high96.8Very high74 Ų7460 Ų6048%0.48132%0.318SS..  trans-59.6151.9-178.9-24.734.5000113.7N277 T278P275-N277 VanDerWaalsContact C-N 3.28Å; P275-N277 VanDerWaalsContact CB-OD1 3.23Å; P275-N277 WeakPolarHBondContact CB-OD1 3.5Å; P275-N277 PolarHBondContact O-N 3.02Å; P275-T278 VanDerWaalsContact O-CB 3.25Å; P275-T278 WeakPolarHBondContact O-CB 3.45Å; P275-T278 WeakPolarHBondContact O-CG2 3.5Å; P275-T278 PolarHBondContact O-N 3.05Å; P275-T278 VanDerWaalsContact O-N 3.08Å
276E96.3Very high96.9Very high135 Ų13558.2 Ų58.263%0.63131%0.314SS*.THydrogen-bonded Turntrans-66.1-29.8177.2-68.3-173.2165.100113.6V118 R122 T278V118-E276 HydrophobicContact CG1-CB 4.06Å; V118-E276 HydrophobicContact CG1-CG 4.4Å; R122-E276 IonicContact NH1-OE1 2.9Å; E276-T278 PolarHBondContact O-N 3.5Å
277N96Very high97Very high146 Ų14656.6 Ų56.678%0.78131%0.308SS*.THydrogen-bonded Turntrans-87.917173.769.6-32.1000113P275 D279P275-N277 VanDerWaalsContact C-N 3.28Å; P275-N277 VanDerWaalsContact CB-OD1 3.23Å; P275-N277 WeakPolarHBondContact CB-OD1 3.5Å; P275-N277 PolarHBondContact O-N 3.02Å; N277-D279 PolarHBondContact O-N 3.08Å
278T97.4Very high97.1Very high23 Ų2357.5 Ų57.514%0.14131%0.313CS..  trans-56.2136177.5-1690000110.4K121 R122 K125 I274 P275 E276K121-T278 HydrophobicContact CB-CG2 4.3Å; R122-T278 HydrophobicContact CG-CG2 3.86Å; K125-T278 HydrophobicContact CB-CG2 4.42Å; I274-T278 HydrophobicContact CG2-CG2 3.72Å; P275-T278 VanDerWaalsContact O-CB 3.25Å; P275-T278 WeakPolarHBondContact O-CB 3.45Å; P275-T278 WeakPolarHBondContact O-CG2 3.5Å; P275-T278 PolarHBondContact O-N 3.05Å; P275-T278 VanDerWaalsContact O-N 3.08Å; E276-T278 PolarHBondContact O-N 3.5Å
279D93.3Very high97.3Very high116 Ų11657.6 Ų57.662%0.6232%0.315SS*.  trans-78.3141166.3-165.221000109.7N277N277-D279 PolarHBondContact O-N 3.08Å
280C97.7Very high97.4Very high0 Ų056 Ų560%031%0.309CS..  trans-15781.9175.1179.80000104.5K121 R157K121-C280 HydrophobicContact CB-CB 3.98Å; K121-C280 HydrophobicContact CG-CB 4.13Å; K121-C280 WeakPolarHBondContact O-CB 3.42Å; R157-C280 PolarHBondContact NE-O 3.43Å; R157-C280 PolarHBondContact NH2-O 3.14Å
281P97.2Very high97.5Very high80 Ų8054.9 Ų54.952%0.51930%0.304SS..PPolyproline II helixtrans-62.2156.5179.526.5-34.3000110.2
282V98.4Very high97.7Very high16 Ų1653.9 Ų53.910%0.09730%0.299CS..PPolyproline II helixtrans-74.8138.4174.6-560000110.1N78 Y81 R157 W284N78-V282 HydrophobicContact CB-CB 4.17Å; N78-V282 HydrophobicContact CB-CG2 4.25Å; Y81-V282 HydrophobicContact CD2-CG1 4.21Å; Y81-V282 HydrophobicContact CD2-CG2 4.21Å; R157-V282 HydrophobicContact CG-CG1 3.88Å; R157-V282 WeakPolarHBondContact O-CA 3.46Å; V282-W284 HydrophobicContact CG2-CD2 4Å; V282-W284 HydrophobicContact CG2-CE3 4.34Å; V282-W284 HydrophobicContact CG2-CH2 3.94Å; V282-W284 HydrophobicContact CG2-CZ2 3.57Å; V282-W284 HydrophobicContact CG2-CZ3 4.31Å
283E98.6Very high97.8Very high88 Ų8850.3 Ų50.341%0.41127%0.273SS..PPolyproline II helixtrans-79.5118.7166.9-177.365.8-163.700108N78 K134 R157 I158 V285N78-E283 PolarHBondContact ND2-O 3.11Å; K134-E283 HydrophobicContact CB-CG 4.21Å; K134-E283 HydrophobicContact CD-CG 3.99Å; K134-E283 HydrophobicContact CG-CG 4.33Å; R157-E283 PolarHBondContact O-N 2.93Å; I158-E283 VanDerWaalsContact C-CB 3.48Å; E283-V285 HydrophobicContact CG-CG1 4.07Å; E283-V285 PolarHBondContact O-N 3.42Å
284W98.7Very high97.7Very high65 Ų6545.4 Ų45.425%0.24624%0.243CC..PPolyproline II helixtrans-79.5118.3176.4-61.7104.2000109.7H45 Q47 N78 Y81 V282H45-W284 AromaticContact CD2-CH2 3.34Å; H45-W284 WeakPolarHBondContact CD2-CH2 3.11Å; H45-W284 AromaticContact CD2-CZ3 3.61Å; H45-W284 AromaticContact NE2-CH2 3.32Å; H45-W284 VanDerWaalsContact NE2-CH2 3.32Å; H45-W284 WeakPolarHBondContact NE2-CH2 3.44Å; H45-W284 AromaticContact NE2-CZ3 3.9Å; Q47-W284 HydrophobicContact CB-CD2 3.66Å; Q47-W284 HydrophobicContact CB-CE3 3.68Å; Q47-W284 HydrophobicContact CB-CG 4.09Å; Q47-W284 HydrophobicContact CB-CZ3 4.14Å; Q47-W284 HydrophobicContact CG-CD2 4.13Å; Q47-W284 HydrophobicContact CG-CG 4.23Å; Q47-W284 VanDerWaalsContact OE1-CD1 3.28Å; N78-W284 HydrophobicContact CB-CE3 4.05Å; N78-W284 HydrophobicContact CB-CZ3 4.13Å; Y81-W284 HydrophobicContact CD1-CH2 4.06Å; Y81-W284 HydrophobicContact CD2-CH2 4.1Å; Y81-W284 HydrophobicContact CE1-CH2 4.38Å; Y81-W284 HydrophobicContact CE2-CH2 4.43Å; Y81-W284 AromaticContact CG-CH2 3.92Å; Y81-W284 HydrophobicContact CG-CH2 3.92Å; Y81-W284 HydrophobicContact CG-CZ3 4.45Å; V282-W284 HydrophobicContact CG2-CD2 4Å; V282-W284 HydrophobicContact CG2-CE3 4.34Å; V282-W284 HydrophobicContact CG2-CH2 3.94Å; V282-W284 HydrophobicContact CG2-CZ2 3.57Å; V282-W284 HydrophobicContact CG2-CZ3 4.31Å
285V98.8Very high97.1Very high6 Ų645.5 Ų45.54%0.03624%0.243CC..EExtended strand (participates in β ladder)trans-112.4152.8-174.7-60.20000110.7C76 T77 K134 E283 D289 T310C76-V285 CarbonylContact C-O 3.57Å; C76-V285 VanDerWaalsContact CA-O 3.28Å; C76-V285 WeakPolarHBondContact CA-O 3.35Å; T77-V285 PolarHBondContact N-O 3Å; T77-V285 VanDerWaalsContact O-CG2 3.31Å; T77-V285 WeakPolarHBondContact O-CG2 3.41Å; T77-V285 PolarHBondContact O-N 2.94Å; T77-V285 VanDerWaalsContact O-O 3.13Å; K134-V285 HydrophobicContact CD-CG1 4.06Å; K134-V285 HydrophobicContact CG-CG1 4.36Å; E283-V285 HydrophobicContact CG-CG1 4.07Å; E283-V285 PolarHBondContact O-N 3.42Å; V285-D289 HydrophobicContact CB-CB 4.01Å; V285-D289 WeakPolarHBondContact CB-OD2 3.41Å; V285-T310 HydrophobicContact CG2-CG2 3.82Å
286N98.6Very high96.1Very high45 Ų4542.8 Ų42.824%0.24123%0.225CC..EExtended strand (participates in β ladder)trans-64.9147.8172.1-175.8-86.7000109.2E73 G75 E288 D289E73-N286 PolarHBondContact O-ND2 3.25Å; E73-N286 PolarHBondContact O-OD1 2.88Å; G75-N286 CarbonylContact O-C 3.56Å; N286-E288 PolarHBondContact O-N 3.34Å; N286-E288 VanDerWaalsContact O-N 3.11Å; N286-E288 WeakPolarHBondContact OD1-CB 3.33Å; N286-E288 PolarHBondContact OD1-N 2.83Å; N286-D289 PolarHBondContact N-OD2 2.82Å; N286-D289 WeakPolarHBondContact O-CB 3.31Å; N286-D289 PolarHBondContact O-N 2.69Å
287S98.6Very high94.7Very high0 Ų041.7 Ų41.70%023%0.232CC..THydrogen-bonded Turntrans-50.5-37.2177.2-179.80000113W71 F72 G75 T309 T310 G311W71-S287 PolarHBondContact O-OG 2.89Å; F72-S287 WeakPolarHBondContact O-CB 3.5Å; G75-S287 PolarHBondContact O-N 2.8Å; S287-T309 WeakPolarHBondContact O-CB 3.36Å; S287-T310 PolarHBondContact O-N 3Å; S287-G311 PolarHBondContact O-N 3.4Å; S287-G311 VanDerWaalsContact OG-CA 3.3Å; S287-G311 WeakPolarHBondContact OG-CA 3.38Å
288E98.5Very high92.6Very high34 Ų3435.4 Ų35.416%0.15920%0.202CC..THydrogen-bonded Turntrans-89.52.1-178.4-65.2-64.2129.700113.6K70 W71 N286 T309 R514K70-E288 HydrophobicContact CB-CG 4.24Å; K70-E288 HydrophobicContact CG-CG 4.45Å; W71-E288 PolarHBondContact N-OE1 2.85Å; N286-E288 PolarHBondContact O-N 3.34Å; N286-E288 VanDerWaalsContact O-N 3.11Å; N286-E288 WeakPolarHBondContact OD1-CB 3.33Å; N286-E288 PolarHBondContact OD1-N 2.83Å; E288-T309 WeakPolarHBondContact O-CG2 3.46Å; E288-R514 IonicContact OE1-CZ 3.84Å; E288-R514 IonicContact OE1-NE 2.95Å; E288-R514 PolarHBondContact OE1-NE 2.81Å; E288-R514 IonicContact OE1-NH2 2.96Å; E288-R514 PolarHBondContact OE1-NH2 3.29Å; E288-R514 WeakPolarHBondContact OE2-CD 3.16Å; E288-R514 IonicContact OE2-CZ 3.77Å; E288-R514 IonicContact OE2-NE 3.37Å; E288-R514 PolarHBondContact OE2-NE 3Å; E288-R514 IonicContact OE2-NH2 2.71Å
289D98.7Very high90.1Very high44 Ų4439.4 Ų39.424%0.23523%0.23CC..SBendtrans-67.2134.9170.8-72.7-24.5000109.5K134 V285 N286 L291 T309 T310K134-D289 WeakPolarHBondContact CE-OD2 3.49Å; K134-D289 IonicContact NZ-OD2 3.53Å; K134-D289 PolarHBondContact NZ-OD2 2.63Å; V285-D289 HydrophobicContact CB-CB 4.01Å; V285-D289 WeakPolarHBondContact CB-OD2 3.41Å; N286-D289 PolarHBondContact N-OD2 2.82Å; N286-D289 WeakPolarHBondContact O-CB 3.31Å; N286-D289 PolarHBondContact O-N 2.69Å; D289-L291 PolarHBondContact O-N 3.29Å; D289-T309 WeakPolarHBondContact O-CA 3.26Å; D289-T310 PolarHBondContact O-N 3.37Å; D289-T310 VanDerWaalsContact O-N 3.08Å; D289-T310 PolarHBondContact O-OG1 3.48Å; D289-T310 VanDerWaalsContact O-OG1 3.14Å
290P98.6Very high87.9Confident59 Ų5938.8 Ų38.838%0.38323%0.231SC..EExtended strand (participates in β ladder)trans-56133.9177-26.635.2000112.3V161 V307V161-P290 HydrophobicContact CG2-CB 3.89Å; P290-V307 HydrophobicContact CB-CG1 3.94Å; P290-V307 HydrophobicContact CG-CG1 4.16Å
291L98.8Very high85.6Confident4 Ų440.3 Ų40.32%0.02125%0.247CC..EExtended strand (participates in β ladder)trans-98.4-47.6175.7178.163.7000111.2I79 A156 H162 D289 H308 Y313 Y350I79-L291 HydrophobicContact CD1-CD2 3.84Å; I79-L291 HydrophobicContact CG2-CD1 3.56Å; I79-L291 HydrophobicContact CG2-CD2 4.1Å; I79-L291 HydrophobicContact CG2-CG 4.49Å; A156-L291 HydrophobicContact CB-CD1 3.73Å; H162-L291 PolarHBondContact N-O 2.73Å; D289-L291 PolarHBondContact O-N 3.29Å; L291-H308 PolarHBondContact N-O 3.11Å; L291-Y313 HydrophobicContact CD2-CD1 3.96Å; L291-Y313 HydrophobicContact CD2-CE1 4.48Å; L291-Y350 HydrophobicContact CD2-CE1 4.15Å; L291-Y350 HydrophobicContact CD2-CE2 4.47Å
292F98.8Very high84Confident0 Ų046.4 Ų46.40%026%0.26CS..EExtended strand (participates in β ladder)trans-153.4162178.766.1-95.9000111.9H162 L294 H308 Y313 I342 Y350H162-F292 VanDerWaalsContact CE1-CB 3.44Å; H162-F292 WeakPolarHBondContact CE1-CB 3.26Å; H162-F292 CarbonylContact O-C 3.53Å; H162-F292 WeakPolarHBondContact O-CA 3.44Å; H162-F292 VanDerWaalsContact O-CB 3.24Å; H162-F292 WeakPolarHBondContact O-CB 3.27Å; F292-L294 HydrophobicContact CD2-CB 4.13Å; F292-L294 HydrophobicContact CE2-CB 4.08Å; F292-H308 HydrophobicContact CD1-CB 4.25Å; F292-H308 HydrophobicContact CD2-CB 4.41Å; F292-H308 HydrophobicContact CE1-CB 3.71Å; F292-H308 HydrophobicContact CE2-CB 3.91Å; F292-H308 AromaticContact CE2-CD2 3.45Å; F292-H308 VanDerWaalsContact CE2-CD2 3.45Å; F292-H308 WeakPolarHBondContact CE2-CD2 3.49Å; F292-H308 AromaticContact CE2-CG 3.92Å; F292-H308 HydrophobicContact CZ-CB 3.51Å; F292-H308 AromaticContact CZ-CD2 3.51Å; F292-H308 AromaticContact CZ-CG 3.58Å; F292-H308 PolarHBondContact O-N 2.78Å; F292-Y313 HydrophobicContact CE1-CD1 4.01Å; F292-Y313 HydrophobicContact CE1-CD2 4.05Å; F292-Y313 AromaticContact CE1-CE1 3.62Å; F292-Y313 HydrophobicContact CE1-CE1 3.62Å; F292-Y313 AromaticContact CE1-CE2 3.67Å; F292-Y313 HydrophobicContact CE1-CE2 3.67Å; F292-Y313 HydrophobicContact CE1-CG 4.19Å; F292-Y313 AromaticContact CE1-CZ 3.41Å; F292-Y313 VanDerWaalsContact CE1-CZ 3.41Å; F292-Y313 HydrophobicContact CZ-CD2 4.08Å; F292-Y313 HydrophobicContact CZ-CE1 4.2Å; F292-Y313 AromaticContact CZ-CE2 3.45Å; F292-Y313 HydrophobicContact CZ-CE2 3.45Å; F292-Y313 VanDerWaalsContact CZ-CE2 3.45Å; F292-Y313 AromaticContact CZ-CZ 3.5Å; F292-Y313 VanDerWaalsContact CZ-CZ 3.5Å; F292-I342 HydrophobicContact CE2-CD1 3.82Å; F292-I342 HydrophobicContact CZ-CD1 3.74Å; F292-Y350 HydrophobicContact CD1-CE2 4.28Å; F292-Y350 HydrophobicContact CE1-CE2 4.33Å
293I98.4Very high82.7Confident10 Ų1046.9 Ų46.95%0.05126%0.263CS..EExtended strand (participates in β ladder)trans-119.2122.7171.9-55172.8000107.9V161 H162 T163 A181 Y295 V306 V307 N517V161-I293 HydrophobicContact CG1-CD1 4.19Å; V161-I293 HydrophobicContact CG1-CG1 3.87Å; H162-I293 PolarHBondContact O-N 3.47Å; T163-I293 WeakPolarHBondContact CA-O 3.4Å; T163-I293 VanDerWaalsContact CB-O 3.23Å; T163-I293 WeakPolarHBondContact CB-O 3.41Å; T163-I293 PolarHBondContact OG1-O 3.04Å; A181-I293 HydrophobicContact CB-CD1 4.14Å; I293-Y295 HydrophobicContact CG2-CD2 4.49Å; I293-Y295 HydrophobicContact CG2-CE2 3.96Å; I293-V306 WeakPolarHBondContact CA-O 3.31Å; I293-V307 HydrophobicContact CG1-CG2 4.32Å; I293-N517 HydrophobicContact CD1-CB 4.27Å; I293-N517 HydrophobicContact CG2-CB 4.27Å
294L95.1Very high81.9Confident1 Ų143.7 Ų43.71%0.00525%0.248CC..EExtended strand (participates in β ladder)trans-120.3141175.7-156.568000111.4F292 V306 G340 I342 H345 T448F292-L294 HydrophobicContact CD2-CB 4.13Å; F292-L294 HydrophobicContact CE2-CB 4.08Å; L294-V306 PolarHBondContact N-O 3.4Å; L294-V306 WeakPolarHBondContact O-CA 3.41Å; L294-V306 VanDerWaalsContact O-CB 3.24Å; L294-V306 WeakPolarHBondContact O-CB 3.19Å; L294-V306 PolarHBondContact O-N 2.92Å; L294-G340 WeakPolarHBondContact CD1-O 3.39Å; L294-I342 HydrophobicContact CD2-CB 3.78Å; L294-I342 HydrophobicContact CD2-CD1 4.1Å; L294-H345 WeakPolarHBondContact CD1-CE1 3.28Å; L294-T448 HydrophobicContact CB-CG2 3.91Å; L294-T448 HydrophobicContact CD2-CG2 3.84Å; L294-T448 HydrophobicContact CG-CG2 4.2Å
295Y86.2Confident81.6Confident9 Ų940.7 Ų40.74%0.03524%0.237CC..EExtended strand (participates in β ladder)trans-102.4125.5-169-75.2-90.8000113.3T163 R177 D180 A181 I293 P303 K304 G305T163-Y295 WeakPolarHBondContact OG1-CE2 3.08Å; R177-Y295 HydrophobicContact CB-CD2 3.98Å; R177-Y295 HydrophobicContact CB-CE2 3.71Å; R177-Y295 HydrophobicContact CB-CG 4.49Å; R177-Y295 HydrophobicContact CG-CD1 4Å; R177-Y295 HydrophobicContact CG-CD2 3.59Å; R177-Y295 HydrophobicContact CG-CE1 4.19Å; R177-Y295 HydrophobicContact CG-CE2 3.8Å; R177-Y295 HydrophobicContact CG-CG 3.67Å; R177-Y295 VanDerWaalsContact NE-CB 3.32Å; R177-Y295 PolarHBondContact O-OH 3.41Å; D180-Y295 HydrophobicContact CB-CE1 4.07Å; D180-Y295 WeakPolarHBondContact CB-OH 3.28Å; D180-Y295 WeakPolarHBondContact OD2-CE1 3.38Å; D180-Y295 PolarHBondContact OD2-OH 3.34Å; A181-Y295 HydrophobicContact CB-CE2 4.43Å; A181-Y295 VanDerWaalsContact CB-OH 3.23Å; A181-Y295 WeakPolarHBondContact CB-OH 3.45Å; A181-Y295 PolarHBondContact N-OH 2.77Å; I293-Y295 HydrophobicContact CG2-CD2 4.49Å; I293-Y295 HydrophobicContact CG2-CE2 3.96Å; Y295-P303 HydrophobicContact CD1-CB 3.89Å; Y295-P303 HydrophobicContact CD1-CG 4.05Å; Y295-P303 HydrophobicContact CG-CB 4.47Å; Y295-K304 VanDerWaalsContact CA-O 3.29Å; Y295-K304 WeakPolarHBondContact CA-O 3.49Å; Y295-G305 VanDerWaalsContact CE1-CA 3.5Å
296T76.4Confident81.5Confident18 Ų1840.4 Ų40.411%0.1124%0.235CC..EExtended strand (participates in β ladder)trans-107.5160.2171.567.60000111.7G298 P303 K304 V306 T448 E449T296-G298 PolarHBondContact O-N 2.96Å; T296-P303 CarbonylContact O-C 3.59Å; T296-P303 VanDerWaalsContact O-CA 3.27Å; T296-P303 WeakPolarHBondContact O-CA 3.27Å; T296-K304 PolarHBondContact N-O 2.99Å; T296-K304 PolarHBondContact O-N 2.81Å; T296-K304 WeakPolarHBondContact OG1-CE 3.45Å; T296-V306 HydrophobicContact CG2-CG2 3.99Å; T296-T448 HydrophobicContact CG2-CG2 3.55Å; T296-E449 PolarHBondContact OG1-OE1 2.87Å
297S66.6Low81.5Confident111 Ų11138.7 Ų38.778%0.77623%0.226SC*.  trans-66132176.2-58.10000111.1K304S297-K304 WeakPolarHBondContact O-CE 3.23Å
298G50.6Low81.5Confident14 Ų1438.7 Ų38.714%0.14423%0.226CC..  trans-96.4151.9170.900000112.3T296 T300 G301 R302T296-G298 PolarHBondContact O-N 2.96Å; G298-T300 PolarHBondContact O-N 3Å; G298-G301 PolarHBondContact O-N 3.37Å; G298-R302 WeakPolarHBondContact CA-O 3.44Å; G298-R302 PolarHBondContact N-O 3.33Å
299S45.3Very low81.6Confident107 Ų10737.2 Ų37.275%0.74822%0.22SC*.THydrogen-bonded Turntrans-66.3-26173.151.80000112.7G301S299-G301 VanDerWaalsContact C-N 3.28Å; S299-G301 PolarHBondContact O-N 3.44Å
300T48Very low81.6Confident103 Ų10335.3 Ų35.363%0.63221%0.21SC*.THydrogen-bonded Turntrans-81.50.4179.158.80000114G298 R302G298-T300 PolarHBondContact O-N 3Å; T300-R302 VanDerWaalsContact C-N 3.32Å; T300-R302 PolarHBondContact O-N 2.89Å
301G49Very low81.6Confident33 Ų3332.5 Ų32.534%0.3419%0.192SC..SBendtrans89-30.1-17800000114.7G298 S299G298-G301 PolarHBondContact O-N 3.37Å; S299-G301 VanDerWaalsContact C-N 3.28Å; S299-G301 PolarHBondContact O-N 3.44Å
302R63.9Low81.6Confident207 Ų20732.3 Ų32.378%0.78119%0.191SC*.SBendtrans-77.8138.7171.6-70.2-171.6-178-178.21.3111G298 T300G298-R302 WeakPolarHBondContact CA-O 3.44Å; G298-R302 PolarHBondContact N-O 3.33Å; T300-R302 VanDerWaalsContact C-N 3.32Å; T300-R302 PolarHBondContact O-N 2.89Å
303P70Confident81.6Confident26 Ų2632.4 Ų32.417%0.16919%0.191CC..PPolyproline II helixtrans-70.4145.917731.3-35.3000111.2Y295 T296Y295-P303 HydrophobicContact CD1-CB 3.89Å; Y295-P303 HydrophobicContact CD1-CG 4.05Å; Y295-P303 HydrophobicContact CG-CB 4.47Å; T296-P303 CarbonylContact O-C 3.59Å; T296-P303 VanDerWaalsContact O-CA 3.27Å; T296-P303 WeakPolarHBondContact O-CA 3.27Å
304K82.8Confident81.6Confident22 Ų2231.9 Ų31.910%0.09619%0.188CC..EExtended strand (participates in β ladder)trans-91.3118.5179.2-61.6177.6-65.6178.40109.7Y295 T296 S297 V306 E449 I516 L522 Y527Y295-K304 VanDerWaalsContact CA-O 3.29Å; Y295-K304 WeakPolarHBondContact CA-O 3.49Å; T296-K304 PolarHBondContact N-O 2.99Å; T296-K304 PolarHBondContact O-N 2.81Å; T296-K304 WeakPolarHBondContact OG1-CE 3.45Å; S297-K304 WeakPolarHBondContact O-CE 3.23Å; K304-V306 PolarHBondContact O-N 3.3Å; K304-V306 VanDerWaalsContact O-N 3.17Å; K304-E449 IonicContact NZ-OE1 3.36Å; K304-I516 HydrophobicContact CB-CD1 4.16Å; K304-I516 HydrophobicContact CB-CG1 4.46Å; K304-I516 HydrophobicContact CB-CG2 4.26Å; K304-I516 HydrophobicContact CD-CD1 3.81Å; K304-I516 HydrophobicContact CG-CD1 4.09Å; K304-L522 HydrophobicContact CD-CD2 4.17Å; K304-L522 HydrophobicContact CG-CD2 3.89Å; K304-Y527 PolarHBondContact NZ-OH 3.14Å
305G93.2Very high81.8Confident1 Ų131.9 Ų31.91%0.0119%0.188CC..EExtended strand (participates in β ladder)trans-76.993.3174.600000111.6Y295 V307 I516 N517Y295-G305 VanDerWaalsContact CE1-CA 3.5Å; G305-V307 PolarHBondContact O-N 3.1Å; G305-I516 CarbonylContact O-C 3.36Å; G305-I516 WeakPolarHBondContact O-CA 3.26Å; G305-N517 WeakPolarHBondContact O-CB 3.16Å; G305-N517 PolarHBondContact O-N 3.27Å
306V96.3Very high82.4Confident0 Ų031.4 Ų31.40%019%0.186CC..EExtended strand (participates in β ladder)trans-74.2121.3179.8176.60000110.1I293 L294 T296 K304 T448 E449 M513I293-V306 WeakPolarHBondContact CA-O 3.31Å; L294-V306 PolarHBondContact N-O 3.4Å; L294-V306 WeakPolarHBondContact O-CA 3.41Å; L294-V306 VanDerWaalsContact O-CB 3.24Å; L294-V306 WeakPolarHBondContact O-CB 3.19Å; L294-V306 PolarHBondContact O-N 2.92Å; T296-V306 HydrophobicContact CG2-CG2 3.99Å; K304-V306 PolarHBondContact O-N 3.3Å; K304-V306 VanDerWaalsContact O-N 3.17Å; V306-T448 HydrophobicContact CB-CG2 4.09Å; V306-T448 HydrophobicContact CG1-CG2 4.22Å; V306-T448 HydrophobicContact CG2-CG2 4.2Å; V306-E449 HydrophobicContact CG1-CG 4.49Å; V306-E449 HydrophobicContact CG2-CG 4.07Å; V306-M513 HydrophobicContact CG1-CB 3.45Å; V306-M513 VanDerWaalsContact CG1-CB 3.45Å; V306-M513 HydrophobicContact CG1-CG 4.15Å; V306-M513 HydrophobicContact CG1-SD 3.75Å; V306-M513 HydrophobicContact CG2-SD 4.36Å
307V98.6Very high83.4Confident9 Ų930.6 Ų30.66%0.05518%0.181CC..EExtended strand (participates in β ladder)trans-97.6121.3-177.2-174.40000111.2P290 I293 G305 M513 R514 T515 N517P290-V307 HydrophobicContact CB-CG1 3.94Å; P290-V307 HydrophobicContact CG-CG1 4.16Å; I293-V307 HydrophobicContact CG1-CG2 4.32Å; G305-V307 PolarHBondContact O-N 3.1Å; V307-M513 CarbonylContact O-C 3.59Å; V307-M513 VanDerWaalsContact O-CA 3.27Å; V307-M513 WeakPolarHBondContact O-CA 3.43Å; V307-M513 WeakPolarHBondContact O-CB 3.45Å; V307-R514 PolarHBondContact O-N 2.77Å; V307-T515 HydrophobicContact CB-CG2 4.08Å; V307-T515 HydrophobicContact CG2-CG2 3.89Å; V307-T515 PolarHBondContact N-O 3.31Å; V307-N517 HydrophobicContact CG2-CB 3.82Å
308H98.8Very high85Confident0 Ų025.3 Ų25.30%015%0.145CC..EExtended strand (participates in β ladder)trans-107.5146.2171.2-78.9-80.1000111.3L291 F292 Y313 T448 G451 G511L291-H308 PolarHBondContact N-O 3.11Å; F292-H308 HydrophobicContact CD1-CB 4.25Å; F292-H308 HydrophobicContact CD2-CB 4.41Å; F292-H308 HydrophobicContact CE1-CB 3.71Å; F292-H308 HydrophobicContact CE2-CB 3.91Å; F292-H308 AromaticContact CE2-CD2 3.45Å; F292-H308 VanDerWaalsContact CE2-CD2 3.45Å; F292-H308 WeakPolarHBondContact CE2-CD2 3.49Å; F292-H308 AromaticContact CE2-CG 3.92Å; F292-H308 HydrophobicContact CZ-CB 3.51Å; F292-H308 AromaticContact CZ-CD2 3.51Å; F292-H308 AromaticContact CZ-CG 3.58Å; F292-H308 PolarHBondContact O-N 2.78Å; H308-Y313 HydrophobicContact CB-CD2 4.06Å; H308-Y313 AromaticContact CG-CD2 3.89Å; H308-Y313 AromaticContact ND1-CD2 3.57Å; H308-T448 PolarHBondContact CE1-O 3.07Å; H308-T448 PolarHBondContact NE2-O 3.25Å; H308-G451 VanDerWaalsContact CE1-CA 3.49Å; H308-G451 WeakPolarHBondContact CE1-CA 3.37Å; H308-G511 PolarHBondContact CE1-O 2.72Å; H308-G511 PolarHBondContact ND1-O 3.27Å; H308-G511 VanDerWaalsContact ND1-O 3.14Å
309T98.7Very high87.3Confident4 Ų424.9 Ų24.93%0.02514%0.139CC..EExtended strand (participates in β ladder)trans-111.4158.9-177.456.70000112.6S287 E288 D289 Y313 R514S287-T309 WeakPolarHBondContact O-CB 3.36Å; E288-T309 WeakPolarHBondContact O-CG2 3.46Å; D289-T309 WeakPolarHBondContact O-CA 3.26Å; T309-Y313 WeakPolarHBondContact O-CB 3.35Å; T309-Y313 PolarHBondContact O-N 3.17Å; T309-R514 HydrophobicContact CG2-CB 4.23Å; T309-R514 HydrophobicContact CG2-CG 3.41Å; T309-R514 VanDerWaalsContact CG2-CG 3.41Å; T309-R514 PolarHBondContact OG1-NE 3.27Å; T309-R514 PolarHBondContact OG1-NH2 3.31Å
310T98.8Very high89.8Confident4 Ų419.8 Ų19.83%0.02510%0.104CC..Hα-helixtrans-63.2-60.9-163.9-59.40000114.5T77 I79 V285 S287 D289 M314T77-T310 HydrophobicContact CG2-CG2 4.07Å; I79-T310 HydrophobicContact CB-CG2 4.22Å; I79-T310 HydrophobicContact CG2-CG2 4.43Å; V285-T310 HydrophobicContact CG2-CG2 3.82Å; S287-T310 PolarHBondContact O-N 3Å; D289-T310 PolarHBondContact O-N 3.37Å; D289-T310 VanDerWaalsContact O-N 3.08Å; D289-T310 PolarHBondContact O-OG1 3.48Å; D289-T310 VanDerWaalsContact O-OG1 3.14Å; T310-M314 VanDerWaalsContact O-CB 3.27Å; T310-M314 WeakPolarHBondContact O-CB 3.49Å; T310-M314 PolarHBondContact O-N 3.44Å
311G98.7Very high92.2Very high0 Ų014.9 Ų14.90%07%0.073CC..Hα-helixtrans-74.1-44.9-166.100000112.9S287 M314 V315S287-G311 PolarHBondContact O-N 3.4Å; S287-G311 VanDerWaalsContact OG-CA 3.3Å; S287-G311 WeakPolarHBondContact OG-CA 3.38Å; G311-M314 PolarHBondContact O-N 2.89Å; G311-V315 WeakPolarHBondContact O-CG2 3.3Å; G311-V315 PolarHBondContact O-N 3.41Å; G311-V315 VanDerWaalsContact O-N 3.16Å
312G98.7Very high94.6Very high0 Ų015.8 Ų15.80%07%0.068CC..Hα-helixtrans-61.3-46176.500000112.9Y316 P510G312-Y316 WeakPolarHBondContact O-CB 3.22Å; G312-Y316 PolarHBondContact O-N 3.12Å; G312-Y316 VanDerWaalsContact O-N 3.1Å; G312-P510 CarbonylContact C-O 3.59Å; G312-P510 VanDerWaalsContact CA-O 3.31Å; G312-P510 WeakPolarHBondContact CA-O 3.36Å; G312-P510 CarbonylContact O-C 3.6Å; G312-P510 WeakPolarHBondContact O-CB 3.39Å
313Y98.9Very high96.2Very high1 Ų17.2 Ų7.20%0.0044%0.036CC..Hα-helixtrans-63-47.6177.8-172.3-93.5000111.7I79 L291 F292 H308 T309 V315 Y316 T317 I342 S346 Y350I79-Y313 HydrophobicContact CD1-CD1 4.27Å; L291-Y313 HydrophobicContact CD2-CD1 3.96Å; L291-Y313 HydrophobicContact CD2-CE1 4.48Å; F292-Y313 HydrophobicContact CE1-CD1 4.01Å; F292-Y313 HydrophobicContact CE1-CD2 4.05Å; F292-Y313 AromaticContact CE1-CE1 3.62Å; F292-Y313 HydrophobicContact CE1-CE1 3.62Å; F292-Y313 AromaticContact CE1-CE2 3.67Å; F292-Y313 HydrophobicContact CE1-CE2 3.67Å; F292-Y313 HydrophobicContact CE1-CG 4.19Å; F292-Y313 AromaticContact CE1-CZ 3.41Å; F292-Y313 VanDerWaalsContact CE1-CZ 3.41Å; F292-Y313 HydrophobicContact CZ-CD2 4.08Å; F292-Y313 HydrophobicContact CZ-CE1 4.2Å; F292-Y313 AromaticContact CZ-CE2 3.45Å; F292-Y313 HydrophobicContact CZ-CE2 3.45Å; F292-Y313 VanDerWaalsContact CZ-CE2 3.45Å; F292-Y313 AromaticContact CZ-CZ 3.5Å; F292-Y313 VanDerWaalsContact CZ-CZ 3.5Å; H308-Y313 HydrophobicContact CB-CD2 4.06Å; H308-Y313 AromaticContact CG-CD2 3.89Å; H308-Y313 AromaticContact ND1-CD2 3.57Å; T309-Y313 WeakPolarHBondContact O-CB 3.35Å; T309-Y313 PolarHBondContact O-N 3.17Å; Y313-V315 PolarHBondContact O-N 2.97Å; Y313-Y316 PolarHBondContact O-N 2.88Å; Y313-T317 HydrophobicContact CD1-CG2 3.92Å; Y313-T317 HydrophobicContact CD2-CG2 4.1Å; Y313-T317 HydrophobicContact CE1-CG2 3.57Å; Y313-T317 HydrophobicContact CE2-CG2 3.76Å; Y313-T317 HydrophobicContact CG-CG2 4.18Å; Y313-T317 VanDerWaalsContact CZ-CG2 3.5Å; Y313-T317 PolarHBondContact O-N 3.07Å; Y313-T317 PolarHBondContact O-OG1 2.9Å; Y313-I342 HydrophobicContact CE2-CD1 4.31Å; Y313-S346 WeakPolarHBondContact OH-CA 3.46Å; Y313-S346 PolarHBondContact OH-N 3.22Å; Y313-S346 PolarHBondContact OH-OG 2.8Å; Y313-Y350 AromaticContact CE1-CD2 3.55Å; Y313-Y350 HydrophobicContact CE1-CD2 3.55Å; Y313-Y350 HydrophobicContact CE1-CE2 4.19Å; Y313-Y350 AromaticContact CE1-CG 3.79Å; Y313-Y350 HydrophobicContact CE1-CG 3.79Å
314M98.9Very high97.6Very high0 Ų06 Ų60%03%0.028CC..Hα-helixtrans-51.5-54.4177.1177.9179.770.900112.2F44 W46 T77 I79 N82 T310 G311 Y316 A318 L354F44-M314 HydrophobicContact CB-CE 3.75Å; F44-M314 HydrophobicContact CB-SD 4.34Å; F44-M314 HydrophobicContact CD1-CG 4.48Å; F44-M314 HydrophobicContact CD1-SD 4.38Å; F44-M314 HydrophobicContact CD2-CE 4.47Å; F44-M314 HydrophobicContact CG-CE 4.04Å; F44-M314 HydrophobicContact CG-SD 4.35Å; W46-M314 HydrophobicContact CH2-CE 4.38Å; W46-M314 HydrophobicContact CZ2-CE 3.82Å; T77-M314 HydrophobicContact CG2-CE 4.01Å; I79-M314 HydrophobicContact CB-SD 4.39Å; I79-M314 HydrophobicContact CD1-CB 3.74Å; I79-M314 HydrophobicContact CD1-CG 4.2Å; I79-M314 HydrophobicContact CG1-CB 3.95Å; I79-M314 HydrophobicContact CG1-CG 3.91Å; I79-M314 HydrophobicContact CG1-SD 4.27Å; N82-M314 HydrophobicContact CB-SD 3.81Å; T310-M314 VanDerWaalsContact O-CB 3.27Å; T310-M314 WeakPolarHBondContact O-CB 3.49Å; T310-M314 PolarHBondContact O-N 3.44Å; G311-M314 PolarHBondContact O-N 2.89Å; M314-Y316 VanDerWaalsContact C-N 3.32Å; M314-Y316 PolarHBondContact O-N 3.08Å; M314-A318 WeakPolarHBondContact O-CB 3.35Å; M314-A318 PolarHBondContact O-N 3.37Å; M314-L354 HydrophobicContact CB-CD1 4.36Å; M314-L354 HydrophobicContact CG-CD1 3.76Å; M314-L354 HydrophobicContact CG-CD2 3.73Å; M314-L354 HydrophobicContact CG-CG 4.43Å; M314-L354 WeakPolarHBondContact O-CD1 3.48Å; M314-L354 HydrophobicContact SD-CD2 4.23Å
315V98.8Very high98.4Very high0 Ų05 Ų50%02%0.023CC..Hα-helixtrans-63.4-42.6-177.21750000110.5W37 A41 F44 W46 F72 G311 Y313 T319W37-V315 HydrophobicContact CE3-CG1 4.17Å; A41-V315 HydrophobicContact CB-CG2 3.84Å; F44-V315 HydrophobicContact CD2-CG2 4.22Å; W46-V315 HydrophobicContact CZ2-CG2 4.25Å; F72-V315 HydrophobicContact CE2-CB 4.21Å; F72-V315 HydrophobicContact CE2-CG2 3.97Å; F72-V315 HydrophobicContact CZ-CG1 4.44Å; F72-V315 HydrophobicContact CZ-CG2 4.39Å; G311-V315 WeakPolarHBondContact O-CG2 3.3Å; G311-V315 PolarHBondContact O-N 3.41Å; G311-V315 VanDerWaalsContact O-N 3.16Å; Y313-V315 PolarHBondContact O-N 2.97Å; V315-T319 VanDerWaalsContact O-CB 3.26Å; V315-T319 WeakPolarHBondContact O-CB 3.31Å; V315-T319 PolarHBondContact O-N 2.99Å; V315-T319 VanDerWaalsContact O-N 3.08Å; V315-T319 PolarHBondContact O-OG1 3.24Å
316Y98.9Very high98.6Very high0 Ų05.2 Ų5.20%03%0.025CC..Hα-helixtrans-72.1-46.4-175.1-164.9-115000113W37 G312 Y313 M314 A318 T319 T320 H453 M454 F473 I476 W509W37-Y316 AromaticContact CH2-CD2 3.49Å; W37-Y316 HydrophobicContact CH2-CD2 3.49Å; W37-Y316 VanDerWaalsContact CH2-CD2 3.49Å; W37-Y316 AromaticContact CH2-CE2 3.64Å; W37-Y316 HydrophobicContact CH2-CE2 3.64Å; W37-Y316 HydrophobicContact CZ2-CD2 4.03Å; W37-Y316 AromaticContact CZ2-CE2 3.93Å; W37-Y316 HydrophobicContact CZ2-CE2 3.93Å; W37-Y316 AromaticContact CZ3-CD2 3.98Å; W37-Y316 HydrophobicContact CZ3-CD2 3.98Å; G312-Y316 WeakPolarHBondContact O-CB 3.22Å; G312-Y316 PolarHBondContact O-N 3.12Å; G312-Y316 VanDerWaalsContact O-N 3.1Å; Y313-Y316 PolarHBondContact O-N 2.88Å; M314-Y316 VanDerWaalsContact C-N 3.32Å; M314-Y316 PolarHBondContact O-N 3.08Å; Y316-A318 VanDerWaalsContact C-N 3.35Å; Y316-A318 PolarHBondContact O-N 3.21Å; Y316-T319 PolarHBondContact O-N 3.11Å; Y316-T320 HydrophobicContact CD1-CG2 4.22Å; Y316-T320 HydrophobicContact CD2-CG2 4.23Å; Y316-T320 HydrophobicContact CE1-CG2 3.94Å; Y316-T320 HydrophobicContact CE2-CG2 3.92Å; Y316-T320 HydrophobicContact CG-CG2 4.37Å; Y316-T320 WeakPolarHBondContact O-CB 3.23Å; Y316-T320 WeakPolarHBondContact O-CG2 3.49Å; Y316-T320 PolarHBondContact O-N 3.01Å; Y316-T320 PolarHBondContact O-OG1 3.28Å; Y316-H453 PolarHBondContact OH-O 3.32Å; Y316-M454 PolarHBondContact OH-SD 3.5Å; Y316-F473 HydrophobicContact CE2-CD1 4.35Å; Y316-I476 HydrophobicContact CE2-CD1 4.5Å; Y316-I476 WeakPolarHBondContact OH-CD1 3.25Å; Y316-W509 AromaticContact CE1-CD1 3.51Å; Y316-W509 AromaticContact CE1-NE1 3.96Å; Y316-W509 HydrophobicContact CE2-CB 4.13Å; Y316-W509 AromaticContact CE2-CD1 3.86Å; Y316-W509 HydrophobicContact CE2-CG 4.29Å; Y316-W509 AromaticContact CZ-CD1 3.44Å; Y316-W509 VanDerWaalsContact CZ-CD1 3.44Å
317T98.9Very high98.7Very high0 Ų05.6 Ų5.60%03%0.026CC..Hα-helixtrans-66.4-38.6-18055.60000111.9Y313 T320 F321 G451Y313-T317 HydrophobicContact CD1-CG2 3.92Å; Y313-T317 HydrophobicContact CD2-CG2 4.1Å; Y313-T317 HydrophobicContact CE1-CG2 3.57Å; Y313-T317 HydrophobicContact CE2-CG2 3.76Å; Y313-T317 HydrophobicContact CG-CG2 4.18Å; Y313-T317 VanDerWaalsContact CZ-CG2 3.5Å; Y313-T317 PolarHBondContact O-N 3.07Å; Y313-T317 PolarHBondContact O-OG1 2.9Å; T317-T320 PolarHBondContact O-OG1 2.99Å; T317-F321 WeakPolarHBondContact O-CB 3.46Å; T317-F321 PolarHBondContact O-N 2.71Å; T317-G451 WeakPolarHBondContact CG2-O 3.41Å
318A98.9Very high98.7Very high1 Ų18.1 Ų8.11%0.0084%0.037CC..Hα-helixtrans-66.3-42.8176.500000111.8F44 M314 Y316 F322 L354 N355F44-A318 HydrophobicContact CE1-CB 3.99Å; F44-A318 HydrophobicContact CE2-CB 4.26Å; F44-A318 HydrophobicContact CZ-CB 3.37Å; M314-A318 WeakPolarHBondContact O-CB 3.35Å; M314-A318 PolarHBondContact O-N 3.37Å; Y316-A318 VanDerWaalsContact C-N 3.35Å; Y316-A318 PolarHBondContact O-N 3.21Å; A318-F322 VanDerWaalsContact O-CB 3.32Å; A318-F322 WeakPolarHBondContact O-CB 3.44Å; A318-F322 PolarHBondContact O-N 2.91Å; A318-L354 HydrophobicContact CB-CB 3.78Å; A318-L354 HydrophobicContact CB-CD1 3.93Å; A318-L354 HydrophobicContact CB-CG 4.45Å; A318-N355 WeakPolarHBondContact CA-ND2 3.48Å; A318-N355 PolarHBondContact O-ND2 3.49Å
319T98.8Very high98.5Very high5 Ų513.7 Ų13.73%0.0316%0.063CC..Hα-helixtrans-69.6-45.8-178.8-55.30000111.7W37 Y40 V315 Y316 F322 Y323 F473W37-T319 HydrophobicContact CZ3-CG2 4.04Å; Y40-T319 HydrophobicContact CD1-CG2 3.81Å; Y40-T319 HydrophobicContact CE1-CG2 3.84Å; Y40-T319 HydrophobicContact CG-CG2 4.2Å; V315-T319 VanDerWaalsContact O-CB 3.26Å; V315-T319 WeakPolarHBondContact O-CB 3.31Å; V315-T319 PolarHBondContact O-N 2.99Å; V315-T319 VanDerWaalsContact O-N 3.08Å; V315-T319 PolarHBondContact O-OG1 3.24Å; Y316-T319 PolarHBondContact O-N 3.11Å; T319-F322 PolarHBondContact O-N 2.95Å; T319-Y323 HydrophobicContact CG2-CD2 3.87Å; T319-Y323 HydrophobicContact CG2-CE2 3.97Å; T319-Y323 WeakPolarHBondContact O-CD2 3.38Å; T319-Y323 PolarHBondContact O-N 2.84Å; T319-Y323 VanDerWaalsContact O-N 3.15Å; T319-F473 HydrophobicContact CG2-CE1 4.31Å; T319-F473 HydrophobicContact CG2-CZ 4.24Å
320T98.7Very high98.4Very high0 Ų020.9 Ų20.90%010%0.102CC..Hα-helixtrans-64.5-41.617851.60000111.7Y316 T317 F322 T324 Y347 H453 F473Y316-T320 HydrophobicContact CD1-CG2 4.22Å; Y316-T320 HydrophobicContact CD2-CG2 4.23Å; Y316-T320 HydrophobicContact CE1-CG2 3.94Å; Y316-T320 HydrophobicContact CE2-CG2 3.92Å; Y316-T320 HydrophobicContact CG-CG2 4.37Å; Y316-T320 WeakPolarHBondContact O-CB 3.23Å; Y316-T320 WeakPolarHBondContact O-CG2 3.49Å; Y316-T320 PolarHBondContact O-N 3.01Å; Y316-T320 PolarHBondContact O-OG1 3.28Å; T317-T320 PolarHBondContact O-OG1 2.99Å; T320-F322 PolarHBondContact O-N 2.7Å; T320-T324 WeakPolarHBondContact O-CB 3.08Å; T320-T324 PolarHBondContact O-N 3.05Å; T320-T324 PolarHBondContact O-OG1 3.08Å; T320-T324 VanDerWaalsContact O-OG1 3.08Å; T320-Y347 WeakPolarHBondContact CB-OH 3.42Å; T320-Y347 PolarHBondContact OG1-OH 3.23Å; T320-H453 HydrophobicContact CG2-CB 4.36Å; T320-F473 HydrophobicContact CG2-CD1 3.67Å; T320-F473 HydrophobicContact CG2-CE1 3.49Å; T320-F473 VanDerWaalsContact CG2-CE1 3.49Å; T320-F473 HydrophobicContact CG2-CG 4.28Å; T320-F473 HydrophobicContact CG2-CZ 3.96Å
321F98.9Very high98.4Very high0 Ų020.8 Ų20.80%010%0.101CC..Hα-helixtrans-57.8-50.4173.5172.4-94.8000111.5T317 Y323 F325 Y327 Y333 Y347 P352 N355 A357T317-F321 WeakPolarHBondContact O-CB 3.46Å; T317-F321 PolarHBondContact O-N 2.71Å; F321-Y323 PolarHBondContact O-N 2.8Å; F321-F325 AromaticContact CD2-CD2 3.6Å; F321-F325 HydrophobicContact CD2-CD2 3.6Å; F321-F325 HydrophobicContact CD2-CE2 4.1Å; F321-F325 HydrophobicContact CE2-CD2 4.01Å; F321-F325 HydrophobicContact CG-CD2 4.33Å; F321-F325 PolarHBondContact O-N 2.96Å; F321-F325 VanDerWaalsContact O-N 3.17Å; F321-Y327 HydrophobicContact CD1-CG 4.32Å; F321-Y327 AromaticContact CE1-CD1 3.88Å; F321-Y327 HydrophobicContact CE1-CD1 3.88Å; F321-Y327 AromaticContact CE1-CD2 3.65Å; F321-Y327 HydrophobicContact CE1-CD2 3.65Å; F321-Y327 HydrophobicContact CE1-CE2 4.37Å; F321-Y327 AromaticContact CE1-CG 3.41Å; F321-Y327 HydrophobicContact CE1-CG 3.41Å; F321-Y327 VanDerWaalsContact CE1-CG 3.41Å; F321-Y327 AromaticContact CZ-CD2 3.76Å; F321-Y327 HydrophobicContact CZ-CD2 3.76Å; F321-Y327 HydrophobicContact CZ-CE2 4.43Å; F321-Y327 AromaticContact CZ-CG 3.99Å; F321-Y327 HydrophobicContact CZ-CG 3.99Å; F321-Y333 HydrophobicContact CD2-CE2 4.3Å; F321-Y333 AromaticContact CE2-CD1 3.93Å; F321-Y333 HydrophobicContact CE2-CD1 3.93Å; F321-Y333 AromaticContact CE2-CD2 3.49Å; F321-Y333 HydrophobicContact CE2-CD2 3.49Å; F321-Y333 VanDerWaalsContact CE2-CD2 3.49Å; F321-Y333 HydrophobicContact CE2-CE1 4.08Å; F321-Y333 AromaticContact CE2-CE2 3.63Å; F321-Y333 HydrophobicContact CE2-CE2 3.63Å; F321-Y333 AromaticContact CE2-CG 3.63Å; F321-Y333 HydrophobicContact CE2-CG 3.63Å; F321-Y333 AromaticContact CE2-CZ 3.91Å; F321-Y333 HydrophobicContact CZ-CD2 4.02Å; F321-Y333 AromaticContact CZ-CG 3.99Å; F321-Y333 HydrophobicContact CZ-CG 3.99Å; F321-Y347 HydrophobicContact CB-CD1 4.13Å; F321-Y347 HydrophobicContact CB-CE1 4.08Å; F321-Y347 HydrophobicContact CD2-CD1 4.25Å; F321-P352 HydrophobicContact CD2-CB 4.31Å; F321-P352 HydrophobicContact CD2-CG 3.8Å; F321-P352 HydrophobicContact CE1-CB 4.36Å; F321-P352 HydrophobicContact CE2-CB 3.76Å; F321-P352 HydrophobicContact CE2-CG 3.55Å; F321-P352 HydrophobicContact CZ-CB 3.78Å; F321-P352 HydrophobicContact CZ-CG 4.12Å; F321-N355 HydrophobicContact CD1-CB 4.02Å; F321-N355 WeakPolarHBondContact CD1-ND2 2.98Å; F321-N355 HydrophobicContact CE1-CB 3.99Å; F321-A357 HydrophobicContact CE1-CB 4.14Å; F321-A357 HydrophobicContact CZ-CB 3.97Å
322F98.7Very high98.4Very high52 Ų5222.2 Ų22.223%0.22811%0.108CC..Hα-helixtrans-56.6-48-176.2-178-92.6000112.3H15 A318 T319 T320 D326 Y327H15-F322 HydrophobicContact CB-CE1 4.24Å; H15-F322 AromaticContact CD2-CE1 3.55Å; H15-F322 AromaticContact CD2-CZ 3.67Å; H15-F322 AromaticContact CE1-CE1 3.86Å; H15-F322 AromaticContact CE1-CZ 3.28Å; H15-F322 WeakPolarHBondContact CE1-CZ 3.42Å; H15-F322 AromaticContact CG-CE1 3.57Å; H15-F322 AromaticContact CG-CZ 3.81Å; H15-F322 AromaticContact ND1-CE1 3.74Å; H15-F322 AromaticContact ND1-CZ 3.56Å; H15-F322 AromaticContact NE2-CE1 3.73Å; H15-F322 AromaticContact NE2-CE2 3.77Å; H15-F322 AromaticContact NE2-CZ 3.31Å; H15-F322 VanDerWaalsContact NE2-CZ 3.31Å; H15-F322 WeakPolarHBondContact NE2-CZ 3.39Å; A318-F322 VanDerWaalsContact O-CB 3.32Å; A318-F322 WeakPolarHBondContact O-CB 3.44Å; A318-F322 PolarHBondContact O-N 2.91Å; T319-F322 PolarHBondContact O-N 2.95Å; T320-F322 PolarHBondContact O-N 2.7Å; F322-D326 WeakPolarHBondContact O-CA 3.45Å; F322-D326 PolarHBondContact O-N 2.98Å; F322-Y327 HydrophobicContact CD2-CD1 4.44Å; F322-Y327 PolarHBondContact O-N 3.2Å
323Y98.5Very high98.4Very high26 Ų2622.2 Ų22.210%0.10211%0.108CC..Hα-helixtrans-84.5-43.4-176.5-75.8-73.2000114H15 V16 Y40 T319 F321 F325 D326 F473 F474H15-Y323 HydrophobicContact CB-CD1 4.1Å; H15-Y323 HydrophobicContact CB-CE1 3.97Å; V16-Y323 HydrophobicContact CG2-CD1 3.85Å; V16-Y323 HydrophobicContact CG2-CE1 3.93Å; Y40-Y323 AromaticContact CE1-CE2 3.66Å; Y40-Y323 HydrophobicContact CE1-CE2 3.66Å; Y40-Y323 AromaticContact CZ-CE2 3.78Å; Y40-Y323 VanDerWaalsContact OH-CE2 3.3Å; Y40-Y323 WeakPolarHBondContact OH-CE2 3.47Å; Y40-Y323 PolarHBondContact OH-OH 2.65Å; T319-Y323 HydrophobicContact CG2-CD2 3.87Å; T319-Y323 HydrophobicContact CG2-CE2 3.97Å; T319-Y323 WeakPolarHBondContact O-CD2 3.38Å; T319-Y323 PolarHBondContact O-N 2.84Å; T319-Y323 VanDerWaalsContact O-N 3.15Å; F321-Y323 PolarHBondContact O-N 2.8Å; Y323-F325 PolarHBondContact O-N 2.84Å; Y323-D326 PolarHBondContact O-N 2.89Å; Y323-F473 HydrophobicContact CD2-CZ 4.19Å; Y323-F473 HydrophobicContact CG-CZ 4.49Å; Y323-F474 AromaticContact CD1-CE2 3.87Å; Y323-F474 HydrophobicContact CD1-CE2 3.87Å; Y323-F474 HydrophobicContact CD1-CZ 4.24Å; Y323-F474 HydrophobicContact CD2-CD2 4.27Å; Y323-F474 AromaticContact CD2-CE2 3.67Å; Y323-F474 HydrophobicContact CD2-CE2 3.67Å; Y323-F474 HydrophobicContact CE1-CE2 4.11Å; Y323-F474 HydrophobicContact CE2-CD2 4.48Å; Y323-F474 AromaticContact CE2-CE2 3.91Å; Y323-F474 HydrophobicContact CE2-CE2 3.91Å; Y323-F474 AromaticContact CG-CE2 3.64Å; Y323-F474 HydrophobicContact CG-CE2 3.64Å; Y323-F474 HydrophobicContact CG-CZ 4.34Å
324T98.4Very high98.4Very high0 Ų022.2 Ų22.20%011%0.108CC..Hα-helixtrans-63.8-42.3-177.8-64.20000111.3T320 D326 V442 T444 H453 T456 P459T320-T324 WeakPolarHBondContact O-CB 3.08Å; T320-T324 PolarHBondContact O-N 3.05Å; T320-T324 PolarHBondContact O-OG1 3.08Å; T320-T324 VanDerWaalsContact O-OG1 3.08Å; T324-D326 VanDerWaalsContact C-N 3.33Å; T324-V442 HydrophobicContact CG2-CB 4.02Å; T324-V442 HydrophobicContact CG2-CG1 4.38Å; T324-V442 HydrophobicContact CG2-CG2 3.83Å; T324-V442 WeakPolarHBondContact O-CG1 3.34Å; T324-T444 HydrophobicContact CG2-CG2 3.96Å; T324-H453 VanDerWaalsContact CB-ND1 3.34Å; T324-H453 WeakPolarHBondContact CB-ND1 3.43Å; T324-H453 VanDerWaalsContact CG2-CE1 3.49Å; T324-H453 WeakPolarHBondContact CG2-CE1 3.13Å; T324-H453 WeakPolarHBondContact CG2-ND1 3.45Å; T324-H453 PolarHBondContact OG1-ND1 2.95Å; T324-T456 VanDerWaalsContact CG2-OG1 3.23Å; T324-T456 WeakPolarHBondContact CG2-OG1 3.49Å; T324-P459 VanDerWaalsContact O-CD 3.3Å; T324-P459 WeakPolarHBondContact O-CD 3.44Å; T324-P459 WeakPolarHBondContact O-CG 3.3Å
325F98.5Very high98.4Very high1 Ų122.3 Ų22.30%0.00411%0.109CC..THydrogen-bonded Turntrans-91.80.5179.1-60.7-67.1000113.3F321 Y323 Y327 Y333 Y347 K385 Y387 V442 H453F321-F325 AromaticContact CD2-CD2 3.6Å; F321-F325 HydrophobicContact CD2-CD2 3.6Å; F321-F325 HydrophobicContact CD2-CE2 4.1Å; F321-F325 HydrophobicContact CE2-CD2 4.01Å; F321-F325 HydrophobicContact CG-CD2 4.33Å; F321-F325 PolarHBondContact O-N 2.96Å; F321-F325 VanDerWaalsContact O-N 3.17Å; Y323-F325 PolarHBondContact O-N 2.84Å; F325-Y327 VanDerWaalsContact C-N 3.31Å; F325-Y327 PolarHBondContact O-N 2.93Å; F325-Y333 HydrophobicContact CB-CD2 4.46Å; F325-Y333 HydrophobicContact CB-CE2 4.27Å; F325-Y333 AromaticContact CD1-CE2 3.76Å; F325-Y333 HydrophobicContact CD1-CE2 3.76Å; F325-Y333 HydrophobicContact CD2-CD2 4.41Å; F325-Y333 AromaticContact CD2-CE2 3.57Å; F325-Y333 HydrophobicContact CD2-CE2 3.57Å; F325-Y333 AromaticContact CE1-CE2 3.93Å; F325-Y333 HydrophobicContact CE1-CE2 3.93Å; F325-Y333 AromaticContact CE2-CE2 3.74Å; F325-Y333 HydrophobicContact CE2-CE2 3.74Å; F325-Y333 AromaticContact CE2-CZ 3.93Å; F325-Y333 WeakPolarHBondContact CE2-OH 3.48Å; F325-Y333 HydrophobicContact CG-CD2 4.23Å; F325-Y333 AromaticContact CG-CE2 3.58Å; F325-Y333 HydrophobicContact CG-CE2 3.58Å; F325-Y333 AromaticContact CZ-CE2 3.93Å; F325-Y333 HydrophobicContact CZ-CE2 3.93Å; F325-Y333 VanDerWaalsContact CZ-OH 3.29Å; F325-Y333 WeakPolarHBondContact CZ-OH 3.31Å; F325-Y347 HydrophobicContact CE2-CD1 4.07Å; F325-Y347 HydrophobicContact CE2-CG 4.33Å; F325-K385 WeakPolarHBondContact O-CD 3.42Å; F325-K385 WeakPolarHBondContact O-CE 3.49Å; F325-K385 PolarHBondContact O-NZ 2.91Å; F325-Y387 HydrophobicContact CE1-CD1 4.23Å; F325-Y387 AromaticContact CE1-CD2 3.8Å; F325-Y387 HydrophobicContact CE1-CD2 3.8Å; F325-Y387 HydrophobicContact CE1-CE2 4.22Å; F325-Y387 AromaticContact CE1-CG 3.78Å; F325-Y387 HydrophobicContact CE1-CG 3.78Å; F325-Y387 HydrophobicContact CE2-CD1 4.5Å; F325-Y387 AromaticContact CZ-CD1 3.59Å; F325-Y387 HydrophobicContact CZ-CD1 3.59Å; F325-Y387 AromaticContact CZ-CD2 3.85Å; F325-Y387 HydrophobicContact CZ-CD2 3.85Å; F325-Y387 AromaticContact CZ-CE1 3.77Å; F325-Y387 HydrophobicContact CZ-CE1 3.77Å; F325-Y387 AromaticContact CZ-CE2 3.98Å; F325-Y387 HydrophobicContact CZ-CE2 3.98Å; F325-Y387 AromaticContact CZ-CG 3.62Å; F325-Y387 HydrophobicContact CZ-CG 3.62Å; F325-Y387 AromaticContact CZ-CZ 3.94Å; F325-V442 HydrophobicContact CD1-CG2 4.12Å; F325-V442 HydrophobicContact CE1-CG2 3.93Å; F325-H453 AromaticContact CE2-CE1 3.64Å; F325-H453 AromaticContact CZ-CE1 3.82Å
326D98.1Very high98.3Very high7 Ų723.7 Ų23.74%0.03712%0.117CC..THydrogen-bonded Turntrans4955.2-176.3-173.956.6000111A14 H15 F322 Y323 T324 H328 K385 P459A14-D326 VanDerWaalsContact CA-OD1 3.24Å; A14-D326 WeakPolarHBondContact CA-OD1 3.32Å; H15-D326 IonicContact CD2-OD1 2.77Å; H15-D326 PolarHBondContact CD2-OD1 2.85Å; H15-D326 IonicContact CG-OD1 2.72Å; H15-D326 PolarHBondContact N-OD1 2.84Å; F322-D326 WeakPolarHBondContact O-CA 3.45Å; F322-D326 PolarHBondContact O-N 2.98Å; Y323-D326 PolarHBondContact O-N 2.89Å; T324-D326 VanDerWaalsContact C-N 3.33Å; D326-H328 PolarHBondContact O-ND1 3.39Å; D326-H328 IonicContact OD1-CE1 3.6Å; D326-H328 IonicContact OD2-CE1 3.32Å; D326-H328 PolarHBondContact OD2-CE1 3.13Å; D326-H328 IonicContact OD2-ND1 3.93Å; D326-K385 PolarHBondContact O-NZ 2.84Å; D326-P459 HydrophobicContact CB-CB 4.23Å; D326-P459 HydrophobicContact CB-CG 3.88Å
327Y98.4Very high97.9Very high7 Ų724.7 Ų24.73%0.02713%0.126CC..  trans-72.3132.2-168.5174.2-104.1000111.7H15 K95 F321 F322 F325 E329 D331 N355 A357H15-Y327 PolarHBondContact NE2-O 3.14Å; K95-Y327 PolarHBondContact NZ-OH 3.3Å; F321-Y327 HydrophobicContact CD1-CG 4.32Å; F321-Y327 AromaticContact CE1-CD1 3.88Å; F321-Y327 HydrophobicContact CE1-CD1 3.88Å; F321-Y327 AromaticContact CE1-CD2 3.65Å; F321-Y327 HydrophobicContact CE1-CD2 3.65Å; F321-Y327 HydrophobicContact CE1-CE2 4.37Å; F321-Y327 AromaticContact CE1-CG 3.41Å; F321-Y327 HydrophobicContact CE1-CG 3.41Å; F321-Y327 VanDerWaalsContact CE1-CG 3.41Å; F321-Y327 AromaticContact CZ-CD2 3.76Å; F321-Y327 HydrophobicContact CZ-CD2 3.76Å; F321-Y327 HydrophobicContact CZ-CE2 4.43Å; F321-Y327 AromaticContact CZ-CG 3.99Å; F321-Y327 HydrophobicContact CZ-CG 3.99Å; F322-Y327 HydrophobicContact CD2-CD1 4.44Å; F322-Y327 PolarHBondContact O-N 3.2Å; F325-Y327 VanDerWaalsContact C-N 3.31Å; F325-Y327 PolarHBondContact O-N 2.93Å; Y327-E329 WeakPolarHBondContact OH-CA 3.5Å; Y327-E329 PolarHBondContact OH-O 2.84Å; Y327-D331 HydrophobicContact CD2-CB 3.9Å; Y327-D331 HydrophobicContact CE2-CB 3.83Å; Y327-N355 HydrophobicContact CD1-CB 3.97Å; Y327-N355 HydrophobicContact CE1-CB 4Å; Y327-A357 HydrophobicContact CD2-CB 4.17Å; Y327-A357 HydrophobicContact CE1-CB 4.25Å; Y327-A357 HydrophobicContact CE2-CB 3.43Å; Y327-A357 VanDerWaalsContact CE2-CB 3.43Å; Y327-A357 VanDerWaalsContact OH-CA 3.25Å; Y327-A357 WeakPolarHBondContact OH-CA 3.46Å
328H98Very high97.5Very high63 Ų6326.1 Ų26.129%0.29213%0.133SC..  trans-124.1155.4172.8-66.777.3000110.2S13 H15 D326 D330 D331S13-H328 PolarHBondContact O-CE1 2.58Å; S13-H328 PolarHBondContact O-NE2 2.79Å; S13-H328 VanDerWaalsContact O-NE2 3.14Å; H15-H328 AromaticContact CE1-CE1 3.97Å; H15-H328 AromaticContact CE1-NE2 3.63Å; H15-H328 AromaticContact NE2-CE1 3.53Å; H15-H328 AromaticContact NE2-ND1 3.93Å; H15-H328 AromaticContact NE2-NE2 3.64Å; D326-H328 PolarHBondContact O-ND1 3.39Å; D326-H328 IonicContact OD1-CE1 3.6Å; D326-H328 IonicContact OD2-CE1 3.32Å; D326-H328 PolarHBondContact OD2-CE1 3.13Å; D326-H328 IonicContact OD2-ND1 3.93Å; H328-D330 PolarHBondContact O-N 3.01Å; H328-D330 VanDerWaalsContact O-N 3.09Å; H328-D331 PolarHBondContact N-OD2 3.45Å; H328-D331 IonicContact ND1-OD2 3.3Å; H328-D331 VanDerWaalsContact O-CB 3.28Å; H328-D331 WeakPolarHBondContact O-CB 3.46Å; H328-D331 PolarHBondContact O-N 2.83Å
329E96.3Very high97.2Very high116 Ų11626 Ų2654%0.54213%0.133SC..THydrogen-bonded Turntrans-58.3-32.2-169.1-65.9-172.2174.300114.1F92 K95 Y327 D331F92-E329 HydrophobicContact CZ-CG 4.4Å; K95-E329 PolarHBondContact NZ-O 2.74Å; Y327-E329 WeakPolarHBondContact OH-CA 3.5Å; Y327-E329 PolarHBondContact OH-O 2.84Å; E329-D331 VanDerWaalsContact C-N 3.32Å
330D95.7Very high96.7Very high156 Ų15625.8 Ų25.883%0.83413%0.131SC*.THydrogen-bonded Turntrans-82.6-3.1178.7-63.9-30.3000114.1H328H328-D330 PolarHBondContact O-N 3.01Å; H328-D330 VanDerWaalsContact O-N 3.09Å
331D98.5Very high96.2Very high2 Ų229.6 Ų29.61%0.01115%0.146CC..  trans-71.1138.1-179.3-76.7-44.6000112.3Y327 H328 E329 T384 K385 K413Y327-D331 HydrophobicContact CD2-CB 3.9Å; Y327-D331 HydrophobicContact CE2-CB 3.83Å; H328-D331 PolarHBondContact N-OD2 3.45Å; H328-D331 IonicContact ND1-OD2 3.3Å; H328-D331 VanDerWaalsContact O-CB 3.28Å; H328-D331 WeakPolarHBondContact O-CB 3.46Å; H328-D331 PolarHBondContact O-N 2.83Å; E329-D331 VanDerWaalsContact C-N 3.32Å; D331-T384 WeakPolarHBondContact CA-OG1 2.9Å; D331-T384 VanDerWaalsContact CB-OG1 3.27Å; D331-T384 WeakPolarHBondContact CB-OG1 3.1Å; D331-T384 VanDerWaalsContact CG-OG1 3.28Å; D331-T384 WeakPolarHBondContact OD1-CB 3.35Å; D331-T384 PolarHBondContact OD1-OG1 3.21Å; D331-K385 HydrophobicContact CB-CG 4.34Å; D331-K385 VanDerWaalsContact OD1-CE 3.24Å; D331-K385 WeakPolarHBondContact OD1-CE 2.95Å; D331-K385 WeakPolarHBondContact OD2-CE 3.16Å; D331-K385 IonicContact OD2-NZ 2.65Å; D331-K413 IonicContact OD1-NZ 2.7Å
332I98.8Very high96Very high30 Ų3029.9 Ų29.915%0.15415%0.147CC..EExtended strand (participates in β ladder)trans-100.8110.1166-55.5-58.7000107.4L99 T358 V360 V383 T384 K385L99-I332 HydrophobicContact CD1-CD1 4.4Å; L99-I332 HydrophobicContact CD1-CG2 3.96Å; I332-T358 HydrophobicContact CD1-CG2 3.65Å; I332-V360 HydrophobicContact CG2-CG2 3.82Å; I332-V383 HydrophobicContact CG2-CG2 4.22Å; I332-T384 PolarHBondContact N-OG1 2.96Å; I332-T384 PolarHBondContact O-N 2.87Å; I332-T384 PolarHBondContact O-OG1 2.88Å; I332-K385 PolarHBondContact O-N 3.49Å
333Y98.9Very high95.9Very high0 Ų028.3 Ų28.30%014%0.142CC..EExtended strand (participates in β ladder)trans-96.9137.4-176176.7-88000110.9F321 F325 C335 Y347 P352 T358 S359 V360 K385 Y387F321-Y333 HydrophobicContact CD2-CE2 4.3Å; F321-Y333 AromaticContact CE2-CD1 3.93Å; F321-Y333 HydrophobicContact CE2-CD1 3.93Å; F321-Y333 AromaticContact CE2-CD2 3.49Å; F321-Y333 HydrophobicContact CE2-CD2 3.49Å; F321-Y333 VanDerWaalsContact CE2-CD2 3.49Å; F321-Y333 HydrophobicContact CE2-CE1 4.08Å; F321-Y333 AromaticContact CE2-CE2 3.63Å; F321-Y333 HydrophobicContact CE2-CE2 3.63Å; F321-Y333 AromaticContact CE2-CG 3.63Å; F321-Y333 HydrophobicContact CE2-CG 3.63Å; F321-Y333 AromaticContact CE2-CZ 3.91Å; F321-Y333 HydrophobicContact CZ-CD2 4.02Å; F321-Y333 AromaticContact CZ-CG 3.99Å; F321-Y333 HydrophobicContact CZ-CG 3.99Å; F325-Y333 HydrophobicContact CB-CD2 4.46Å; F325-Y333 HydrophobicContact CB-CE2 4.27Å; F325-Y333 AromaticContact CD1-CE2 3.76Å; F325-Y333 HydrophobicContact CD1-CE2 3.76Å; F325-Y333 HydrophobicContact CD2-CD2 4.41Å; F325-Y333 AromaticContact CD2-CE2 3.57Å; F325-Y333 HydrophobicContact CD2-CE2 3.57Å; F325-Y333 AromaticContact CE1-CE2 3.93Å; F325-Y333 HydrophobicContact CE1-CE2 3.93Å; F325-Y333 AromaticContact CE2-CE2 3.74Å; F325-Y333 HydrophobicContact CE2-CE2 3.74Å; F325-Y333 AromaticContact CE2-CZ 3.93Å; F325-Y333 WeakPolarHBondContact CE2-OH 3.48Å; F325-Y333 HydrophobicContact CG-CD2 4.23Å; F325-Y333 AromaticContact CG-CE2 3.58Å; F325-Y333 HydrophobicContact CG-CE2 3.58Å; F325-Y333 AromaticContact CZ-CE2 3.93Å; F325-Y333 HydrophobicContact CZ-CE2 3.93Å; F325-Y333 VanDerWaalsContact CZ-OH 3.29Å; F325-Y333 WeakPolarHBondContact CZ-OH 3.31Å; Y333-C335 HydrophobicContact CE1-CB 3.59Å; Y333-C335 WeakPolarHBondContact OH-CB 3.13Å; Y333-Y347 WeakPolarHBondContact CE1-O 3.28Å; Y333-Y347 PolarHBondContact OH-O 3.02Å; Y333-P352 HydrophobicContact CD1-CB 4.47Å; Y333-P352 HydrophobicContact CD1-CG 4.11Å; Y333-P352 HydrophobicContact CE1-CG 4.14Å; Y333-T358 PolarHBondContact N-O 3.22Å; Y333-S359 CarbonylContact O-C 3.54Å; Y333-S359 WeakPolarHBondContact O-CA 3.49Å; Y333-V360 PolarHBondContact O-N 3.49Å; Y333-K385 HydrophobicContact CD2-CB 3.63Å; Y333-K385 HydrophobicContact CD2-CG 4.37Å; Y333-K385 HydrophobicContact CE2-CB 4.3Å; Y333-K385 HydrophobicContact CG-CB 4.5Å; Y333-Y387 VanDerWaalsContact OH-CD1 3.24Å; Y333-Y387 WeakPolarHBondContact OH-CD1 3.46Å
334W98.9Very high95.8Very high0 Ų027.1 Ų27.10%014%0.137CC..EExtended strand (participates in β ladder)trans-135.7116.8172.9-173.420.2000112.7T336 V360 F362 Y374 I377 V378 V383 K385 F386 Y387W334-T336 HydrophobicContact CD2-CG2 4.39Å; W334-T336 HydrophobicContact CZ2-CG2 4.05Å; W334-V360 HydrophobicContact CB-CB 3.78Å; W334-V360 HydrophobicContact CB-CG2 4.12Å; W334-V360 VanDerWaalsContact CD1-O 3.23Å; W334-V360 HydrophobicContact CD2-CB 4.27Å; W334-V360 HydrophobicContact CD2-CG1 4.02Å; W334-V360 HydrophobicContact CG-CB 3.61Å; W334-V360 HydrophobicContact CG-CG1 3.87Å; W334-V360 HydrophobicContact CG-CG2 4.36Å; W334-F362 HydrophobicContact CZ2-CB 3.8Å; W334-F362 HydrophobicContact CZ2-CD1 4.01Å; W334-F362 AromaticContact CZ2-CG 3.91Å; W334-F362 HydrophobicContact CZ2-CG 3.91Å; W334-Y374 AromaticContact CH2-CD1 3.48Å; W334-Y374 HydrophobicContact CH2-CD1 3.48Å; W334-Y374 VanDerWaalsContact CH2-CD1 3.48Å; W334-Y374 HydrophobicContact CH2-CE1 4.11Å; W334-Y374 AromaticContact CH2-CG 3.92Å; W334-Y374 HydrophobicContact CH2-CG 3.92Å; W334-Y374 AromaticContact CZ2-CD1 4Å; W334-Y374 HydrophobicContact CZ2-CD1 4Å; W334-Y374 HydrophobicContact CZ2-CE1 4.17Å; W334-Y374 HydrophobicContact CZ3-CD1 4.39Å; W334-Y374 HydrophobicContact CZ3-CG 4.42Å; W334-Y374 WeakPolarHBondContact CZ3-O 3.43Å; W334-I377 HydrophobicContact CD2-CG2 4.24Å; W334-I377 HydrophobicContact CE3-CB 4.42Å; W334-I377 HydrophobicContact CE3-CG2 3.79Å; W334-I377 HydrophobicContact CH2-CB 3.66Å; W334-I377 HydrophobicContact CH2-CD1 3.6Å; W334-I377 HydrophobicContact CH2-CG1 4.19Å; W334-I377 HydrophobicContact CH2-CG2 3.58Å; W334-I377 HydrophobicContact CZ2-CD1 3.93Å; W334-I377 HydrophobicContact CZ2-CG2 4.05Å; W334-I377 HydrophobicContact CZ3-CB 3.62Å; W334-I377 HydrophobicContact CZ3-CD1 4.46Å; W334-I377 HydrophobicContact CZ3-CG2 3.45Å; W334-I377 VanDerWaalsContact CZ3-CG2 3.45Å; W334-V378 HydrophobicContact CE3-CG2 4.23Å; W334-V378 HydrophobicContact CZ3-CG2 4.14Å; W334-V383 HydrophobicContact CB-CG1 3.85Å; W334-V383 HydrophobicContact CB-CG2 4.24Å; W334-V383 HydrophobicContact CE3-CG2 4.25Å; W334-K385 PolarHBondContact N-O 2.88Å; W334-F386 HydrophobicContact CB-CD2 4.39Å; W334-F386 AromaticContact CD2-CD2 3.98Å; W334-F386 HydrophobicContact CD2-CD2 3.98Å; W334-F386 AromaticContact CD2-CE2 3.94Å; W334-F386 HydrophobicContact CD2-CE2 3.94Å; W334-F386 AromaticContact CE3-CD2 3.5Å; W334-F386 HydrophobicContact CE3-CD2 3.5Å; W334-F386 AromaticContact CE3-CE2 3.49Å; W334-F386 HydrophobicContact CE3-CE2 3.49Å; W334-F386 VanDerWaalsContact CE3-CE2 3.49Å; W334-F386 HydrophobicContact CG-CD2 4.37Å; W334-F386 HydrophobicContact CH2-CE2 4.27Å; W334-F386 HydrophobicContact CZ3-CD2 4.09Å; W334-F386 AromaticContact CZ3-CE2 3.67Å; W334-F386 HydrophobicContact CZ3-CE2 3.67Å; W334-F386 CarbonylContact O-C 3.44Å; W334-F386 WeakPolarHBondContact O-CA 3.33Å; W334-Y387 PolarHBondContact O-N 3.32Å
335C98.6Very high95.8Very high2 Ų227.1 Ų27.11%0.01414%0.137CC..EExtended strand (participates in β ladder)trans-104130162.3178.30000109.9Y333 A337 V348 Y387Y333-C335 HydrophobicContact CE1-CB 3.59Å; Y333-C335 WeakPolarHBondContact OH-CB 3.13Å; C335-A337 VanDerWaalsContact C-N 3.27Å; C335-A337 PolarHBondContact O-N 3.28Å; C335-A337 VanDerWaalsContact SG-CB 3.58Å; C335-V348 HydrophobicContact CB-CG2 3.66Å; C335-Y387 WeakPolarHBondContact CA-O 3.42Å; C335-Y387 HydrophobicContact CB-CD1 4.02Å; C335-Y387 VanDerWaalsContact SG-CD1 3.55Å
336T96.5Very high95.8Very high29 Ų2927 Ų2718%0.17814%0.137CC..  trans-83.5-1.4-177.361.90000113.9W334 Y374 F386 Y387 T388W334-T336 HydrophobicContact CD2-CG2 4.39Å; W334-T336 HydrophobicContact CZ2-CG2 4.05Å; T336-Y374 HydrophobicContact CG2-CD2 4.46Å; T336-Y374 HydrophobicContact CG2-CE1 4.18Å; T336-Y374 HydrophobicContact CG2-CE2 3.88Å; T336-F386 HydrophobicContact CG2-CD2 4.4Å; T336-F386 HydrophobicContact CG2-CE2 3.41Å; T336-F386 VanDerWaalsContact CG2-CE2 3.41Å; T336-F386 HydrophobicContact CG2-CZ 3.77Å; T336-Y387 PolarHBondContact N-O 3.19Å; T336-Y387 PolarHBondContact OG1-O 3.07Å; T336-T388 WeakPolarHBondContact OG1-CA 3.48Å; T336-T388 WeakPolarHBondContact OG1-CB 3.44Å; T336-T388 PolarHBondContact OG1-OG1 2.91Å
337A91.6Very high95.8Very high21 Ų2126.7 Ų26.717%0.17414%0.135CC..  trans-75.4149.8-174.400000112.6M144 C335 T343M144-A337 WeakPolarHBondContact CE-O 3.22Å; C335-A337 VanDerWaalsContact C-N 3.27Å; C335-A337 PolarHBondContact O-N 3.28Å; C335-A337 VanDerWaalsContact SG-CB 3.58Å; A337-T343 HydrophobicContact CB-CG2 3.45Å; A337-T343 VanDerWaalsContact CB-CG2 3.45Å
338D89.7Confident95.8Very high30 Ų3026.4 Ų26.416%0.1613%0.134CC..  trans-77.7141.6172.6-168.2-79.5000111M144 F166 G340 W341 G344M144-D338 HydrophobicContact CG-CB 4.22Å; M144-D338 VanDerWaalsContact CG-OD2 3.28Å; M144-D338 WeakPolarHBondContact CG-OD2 3.47Å; M144-D338 HydrophobicContact SD-CB 4.49Å; F166-D338 HydrophobicContact CD2-CB 4.04Å; F166-D338 WeakPolarHBondContact CD2-OD1 3.47Å; F166-D338 WeakPolarHBondContact CD2-OD2 3.4Å; F166-D338 HydrophobicContact CE2-CB 4.1Å; F166-D338 VanDerWaalsContact CE2-OD2 3.31Å; F166-D338 WeakPolarHBondContact CE2-OD2 3.5Å; D338-G340 PolarHBondContact O-N 3.05Å; D338-G340 WeakPolarHBondContact OD1-CA 3.44Å; D338-G340 PolarHBondContact OD1-N 2.81Å; D338-W341 PolarHBondContact O-N 2.99Å; D338-G344 WeakPolarHBondContact O-CA 3.42Å
339A93.9Very high95.8Very high0 Ų023.4 Ų23.40%012%0.12CC..THydrogen-bonded Turntrans-72.6-3.4177.200000113.2M144 L148 M152 V164 W341 H345 V349M144-A339 HydrophobicContact CE-CB 4.39Å; M144-A339 HydrophobicContact SD-CB 3.69Å; M144-A339 PolarHBondContact SD-N 3.19Å; L148-A339 HydrophobicContact CD2-CB 3.94Å; L148-A339 HydrophobicContact CG-CB 4.43Å; M152-A339 HydrophobicContact SD-CB 4.16Å; V164-A339 WeakPolarHBondContact CG1-O 3.06Å; A339-W341 PolarHBondContact O-N 3.45Å; A339-H345 PolarHBondContact O-CE1 3.45Å; A339-H345 PolarHBondContact O-ND1 3.07Å; A339-V349 HydrophobicContact CB-CG2 4.47Å
340G88.3Confident96Very high0 Ų017.9 Ų17.90%09%0.094CC..THydrogen-bonded Turntrans-67.8-18.2160.900000113.2L294 D338L294-G340 WeakPolarHBondContact CD1-O 3.39Å; D338-G340 PolarHBondContact O-N 3.05Å; D338-G340 WeakPolarHBondContact OD1-CA 3.44Å; D338-G340 PolarHBondContact OD1-N 2.81Å
341W86.9Confident96.1Very high79 Ų7910.4 Ų10.430%0.2995%0.054SC..SBendtrans-107161172.5-56.9143.7000112.5F166 F169 D338 A339 T343 G344 H345F166-W341 HydrophobicContact CB-CH2 3.44Å; F166-W341 VanDerWaalsContact CB-CH2 3.44Å; F166-W341 HydrophobicContact CB-CZ2 3.56Å; F166-W341 HydrophobicContact CB-CZ3 4.27Å; F166-W341 HydrophobicContact CD1-CH2 4.35Å; F166-W341 AromaticContact CD1-CZ2 3.79Å; F166-W341 HydrophobicContact CD1-CZ2 3.79Å; F166-W341 HydrophobicContact CG-CH2 4.19Å; F166-W341 AromaticContact CG-CZ2 3.8Å; F166-W341 HydrophobicContact CG-CZ2 3.8Å; F169-W341 HydrophobicContact CD1-CH2 4.28Å; F169-W341 HydrophobicContact CD2-CH2 4.42Å; F169-W341 AromaticContact CE1-CH2 3.48Å; F169-W341 HydrophobicContact CE1-CH2 3.48Å; F169-W341 VanDerWaalsContact CE1-CH2 3.48Å; F169-W341 AromaticContact CE1-CZ2 3.79Å; F169-W341 HydrophobicContact CE1-CZ2 3.79Å; F169-W341 AromaticContact CE2-CH2 3.62Å; F169-W341 HydrophobicContact CE2-CH2 3.62Å; F169-W341 HydrophobicContact CE2-CZ3 4.19Å; F169-W341 AromaticContact CZ-CH2 3.13Å; F169-W341 HydrophobicContact CZ-CH2 3.13Å; F169-W341 AromaticContact CZ-CZ2 3.86Å; F169-W341 HydrophobicContact CZ-CZ2 3.86Å; F169-W341 AromaticContact CZ-CZ3 3.98Å; F169-W341 HydrophobicContact CZ-CZ3 3.98Å; D338-W341 PolarHBondContact O-N 2.99Å; A339-W341 PolarHBondContact O-N 3.45Å; W341-T343 PolarHBondContact O-N 2.98Å; W341-G344 PolarHBondContact O-N 3.28Å; W341-G344 VanDerWaalsContact O-N 3.12Å; W341-H345 PolarHBondContact O-N 3.46Å; W341-H345 VanDerWaalsContact O-N 3.1Å; W341-H345 PolarHBondContact O-ND1 3.07Å
342I95.4Very high96.1Very high7 Ų710.3 Ų10.34%0.0365%0.054CC..Hα-helixtrans-61.2-32.3-178.5-165.270.4000111.2F292 L294 Y313 G344 H345 S346 W446 T448F292-I342 HydrophobicContact CE2-CD1 3.82Å; F292-I342 HydrophobicContact CZ-CD1 3.74Å; L294-I342 HydrophobicContact CD2-CB 3.78Å; L294-I342 HydrophobicContact CD2-CD1 4.1Å; Y313-I342 HydrophobicContact CE2-CD1 4.31Å; I342-G344 VanDerWaalsContact C-N 3.34Å; I342-G344 PolarHBondContact O-N 3.11Å; I342-H345 HydrophobicContact CD1-CB 4.31Å; I342-H345 WeakPolarHBondContact O-CB 3.35Å; I342-H345 PolarHBondContact O-N 3.42Å; I342-H345 VanDerWaalsContact O-N 3.14Å; I342-S346 PolarHBondContact O-N 3.11Å; I342-S346 PolarHBondContact O-OG 3.34Å; I342-W446 HydrophobicContact CB-CH2 4.38Å; I342-W446 HydrophobicContact CB-CZ3 4.18Å; I342-W446 HydrophobicContact CG1-CH2 4.13Å; I342-W446 HydrophobicContact CG1-CZ3 3.59Å; I342-W446 HydrophobicContact CG2-CE3 4.24Å; I342-W446 HydrophobicContact CG2-CH2 3.79Å; I342-W446 HydrophobicContact CG2-CZ2 4.49Å; I342-W446 HydrophobicContact CG2-CZ3 3.65Å; I342-T448 HydrophobicContact CB-CG2 4.27Å; I342-T448 WeakPolarHBondContact CG2-OG1 3.29Å
343T95.3Very high96.1Very high19 Ų199 Ų912%0.1175%0.047CC..Hα-helixtrans-59.3-44.5176.5-49.80000111.6A337 W341 Y347 V348 Y387 V418 W446A337-T343 HydrophobicContact CB-CG2 3.45Å; A337-T343 VanDerWaalsContact CB-CG2 3.45Å; W341-T343 PolarHBondContact O-N 2.98Å; T343-Y347 WeakPolarHBondContact O-CA 3.48Å; T343-Y347 WeakPolarHBondContact O-CB 3.32Å; T343-Y347 PolarHBondContact O-N 2.97Å; T343-V348 PolarHBondContact O-N 2.86Å; T343-Y387 HydrophobicContact CG2-CD1 4.37Å; T343-Y387 HydrophobicContact CG2-CE1 3.86Å; T343-V418 HydrophobicContact CG2-CG1 4.08Å; T343-V418 HydrophobicContact CG2-CG2 4.12Å; T343-W446 VanDerWaalsContact CA-CH2 3.49Å; T343-W446 HydrophobicContact CG2-CZ2 4.02Å; T343-W446 WeakPolarHBondContact OG1-CZ2 3.2Å
344G96.5Very high96.1Very high0 Ų09.1 Ų9.10%05%0.048CC..Hα-helixtrans-67.4-41.3173.100000112.2D338 W341 I342 V348 V349D338-G344 WeakPolarHBondContact O-CA 3.42Å; W341-G344 PolarHBondContact O-N 3.28Å; W341-G344 VanDerWaalsContact O-N 3.12Å; I342-G344 VanDerWaalsContact C-N 3.34Å; I342-G344 PolarHBondContact O-N 3.11Å; G344-V348 WeakPolarHBondContact O-CA 3.4Å; G344-V348 VanDerWaalsContact O-CB 3.22Å; G344-V348 WeakPolarHBondContact O-CB 3.45Å; G344-V348 PolarHBondContact O-N 3.3Å; G344-V349 WeakPolarHBondContact O-CG2 3.47Å; G344-V349 PolarHBondContact O-N 2.89Å; G344-V349 VanDerWaalsContact O-N 3.08Å
345H98.4Very high96.1Very high0 Ų010.6 Ų10.60%06%0.055CC..Iπ-helixtrans-56.9-60.9175.1-75.570.5000112.2H162 L294 A339 W341 I342 Y350H162-H345 AromaticContact CE1-CD2 3.85Å; H162-H345 AromaticContact CE1-NE2 3.62Å; L294-H345 WeakPolarHBondContact CD1-CE1 3.28Å; A339-H345 PolarHBondContact O-CE1 3.45Å; A339-H345 PolarHBondContact O-ND1 3.07Å; W341-H345 PolarHBondContact O-N 3.46Å; W341-H345 VanDerWaalsContact O-N 3.1Å; W341-H345 PolarHBondContact O-ND1 3.07Å; I342-H345 HydrophobicContact CD1-CB 4.31Å; I342-H345 WeakPolarHBondContact O-CB 3.35Å; I342-H345 PolarHBondContact O-N 3.42Å; I342-H345 VanDerWaalsContact O-N 3.14Å; H345-Y350 HydrophobicContact CB-CD2 4.34Å; H345-Y350 VanDerWaalsContact O-CD2 3.23Å; H345-Y350 WeakPolarHBondContact O-CD2 3.41Å; H345-Y350 PolarHBondContact O-N 2.8Å
346S98.8Very high96.1Very high0 Ų010.5 Ų10.50%06%0.055CC..Iπ-helixtrans-70.5-39.1-173.7-53.10000112.2Y313 I342 G351 P352 G451Y313-S346 WeakPolarHBondContact OH-CA 3.46Å; Y313-S346 PolarHBondContact OH-N 3.22Å; Y313-S346 PolarHBondContact OH-OG 2.8Å; I342-S346 PolarHBondContact O-N 3.11Å; I342-S346 PolarHBondContact O-OG 3.34Å; S346-G351 VanDerWaalsContact O-CA 3.25Å; S346-G351 WeakPolarHBondContact O-CA 3.17Å; S346-G351 PolarHBondContact O-N 3.19Å; S346-P352 WeakPolarHBondContact O-CD 3.03Å; S346-G451 PolarHBondContact OG-O 3.25Å
347Y98.7Very high96.2Very high0 Ų09.1 Ų9.10%05%0.046CC..Iπ-helixtrans-123.5-0.9-165.8-57.2-58.1000115.5T320 F321 F325 Y333 T343 P352 Y387 W446 G452 H453T320-Y347 WeakPolarHBondContact CB-OH 3.42Å; T320-Y347 PolarHBondContact OG1-OH 3.23Å; F321-Y347 HydrophobicContact CB-CD1 4.13Å; F321-Y347 HydrophobicContact CB-CE1 4.08Å; F321-Y347 HydrophobicContact CD2-CD1 4.25Å; F325-Y347 HydrophobicContact CE2-CD1 4.07Å; F325-Y347 HydrophobicContact CE2-CG 4.33Å; Y333-Y347 WeakPolarHBondContact CE1-O 3.28Å; Y333-Y347 PolarHBondContact OH-O 3.02Å; T343-Y347 WeakPolarHBondContact O-CA 3.48Å; T343-Y347 WeakPolarHBondContact O-CB 3.32Å; T343-Y347 PolarHBondContact O-N 2.97Å; Y347-P352 WeakPolarHBondContact O-CG 3.46Å; Y347-Y387 HydrophobicContact CD2-CE1 4.03Å; Y347-Y387 HydrophobicContact CG-CE1 4.37Å; Y347-W446 AromaticContact CD2-CH2 3.49Å; Y347-W446 HydrophobicContact CD2-CH2 3.49Å; Y347-W446 VanDerWaalsContact CD2-CH2 3.49Å; Y347-W446 AromaticContact CD2-CZ2 3.33Å; Y347-W446 HydrophobicContact CD2-CZ2 3.33Å; Y347-W446 HydrophobicContact CD2-CZ3 4.44Å; Y347-W446 HydrophobicContact CE2-CD2 4.26Å; Y347-W446 AromaticContact CE2-CE2 3.72Å; Y347-W446 HydrophobicContact CE2-CE3 4.35Å; Y347-W446 AromaticContact CE2-CH2 3.36Å; Y347-W446 HydrophobicContact CE2-CH2 3.36Å; Y347-W446 AromaticContact CE2-CZ2 3.3Å; Y347-W446 HydrophobicContact CE2-CZ2 3.3Å; Y347-W446 AromaticContact CE2-CZ3 3.92Å; Y347-W446 HydrophobicContact CE2-CZ3 3.92Å; Y347-G452 WeakPolarHBondContact OH-CA 3.33Å; Y347-H453 AromaticContact CD2-NE2 3.65Å; Y347-H453 AromaticContact CE1-CE1 3.77Å; Y347-H453 AromaticContact CE2-CD2 3.43Å; Y347-H453 VanDerWaalsContact CE2-CD2 3.43Å; Y347-H453 WeakPolarHBondContact CE2-CD2 3.38Å; Y347-H453 AromaticContact CE2-CE1 3.62Å; Y347-H453 AromaticContact CE2-NE2 3.07Å; Y347-H453 WeakPolarHBondContact CE2-NE2 3.41Å; Y347-H453 AromaticContact CZ-CD2 3.62Å; Y347-H453 AromaticContact CZ-CE1 3.37Å; Y347-H453 AromaticContact CZ-CG 3.83Å; Y347-H453 AromaticContact CZ-ND1 3.68Å; Y347-H453 AromaticContact CZ-NE2 3.33Å; Y347-H453 VanDerWaalsContact CZ-NE2 3.33Å; Y347-H453 PolarHBondContact OH-CD2 3.22Å; Y347-H453 VanDerWaalsContact OH-CG 3.29Å; Y347-H453 PolarHBondContact OH-N 2.56Å; Y347-H453 PolarHBondContact OH-ND1 2.77Å
348V98.5Very high96.5Very high0 Ų08.6 Ų8.60%04%0.041CC..Iπ-helixtrans-97.1-39.2157.8177.80000110.5M144 L149 C335 T343 G344 S359 V361M144-V348 HydrophobicContact CE-CG1 3.97Å; M144-V348 HydrophobicContact CE-CG2 4.42Å; L149-V348 HydrophobicContact CD2-CG1 4.32Å; C335-V348 HydrophobicContact CB-CG2 3.66Å; T343-V348 PolarHBondContact O-N 2.86Å; G344-V348 WeakPolarHBondContact O-CA 3.4Å; G344-V348 VanDerWaalsContact O-CB 3.22Å; G344-V348 WeakPolarHBondContact O-CB 3.45Å; G344-V348 PolarHBondContact O-N 3.3Å; V348-S359 PolarHBondContact O-OG 3.3Å; V348-V361 HydrophobicContact CG1-CG2 4.03Å
349V98.7Very high97Very high0 Ų07.1 Ų7.10%03%0.033CC..Iπ-helixtrans-104.7-75.8-170.3-163.80000112.8L149 M152 L153 A339 G344 L353L149-V349 HydrophobicContact CD1-CG2 4.31Å; L149-V349 HydrophobicContact CD2-CG2 4.01Å; L149-V349 HydrophobicContact CG-CG1 4.28Å; L149-V349 HydrophobicContact CG-CG2 3.62Å; M152-V349 HydrophobicContact CE-CB 4.37Å; M152-V349 HydrophobicContact CE-CG1 4.46Å; M152-V349 HydrophobicContact CE-CG2 4.01Å; M152-V349 HydrophobicContact SD-CG2 4.19Å; L153-V349 HydrophobicContact CD2-CG1 4.39Å; A339-V349 HydrophobicContact CB-CG2 4.47Å; G344-V349 WeakPolarHBondContact O-CG2 3.47Å; G344-V349 PolarHBondContact O-N 2.89Å; G344-V349 VanDerWaalsContact O-N 3.08Å; V349-L353 HydrophobicContact CG1-CD1 4.12Å; V349-L353 WeakPolarHBondContact O-CB 3.5Å; V349-L353 WeakPolarHBondContact O-CD1 3.3Å; V349-L353 WeakPolarHBondContact O-CG 3.24Å; V349-L353 PolarHBondContact O-N 2.84Å
350Y98.8Very high97.2Very high0 Ų07.1 Ų7.10%03%0.033CC..Iπ-helixtrans-69.3-56.7-162.5-73.1-69000113.2I79 I83 M152 L153 H162 L291 F292 Y313 H345 L354I79-Y350 HydrophobicContact CD1-CD1 3.38Å; I79-Y350 HydrophobicContact CD1-CE1 3.75Å; I79-Y350 HydrophobicContact CD1-CG 4.17Å; I79-Y350 HydrophobicContact CG1-CD1 3.99Å; I79-Y350 HydrophobicContact CG1-CE1 4.25Å; I79-Y350 HydrophobicContact CG2-CE1 4.1Å; I83-Y350 HydrophobicContact CD1-CD1 3.68Å; I83-Y350 HydrophobicContact CD1-CE1 4.27Å; M152-Y350 HydrophobicContact CE-CE2 4.04Å; L153-Y350 HydrophobicContact CD2-CE1 4.39Å; H162-Y350 AromaticContact NE2-CZ 3.94Å; H162-Y350 PolarHBondContact NE2-OH 2.9Å; L291-Y350 HydrophobicContact CD2-CE1 4.15Å; L291-Y350 HydrophobicContact CD2-CE2 4.47Å; F292-Y350 HydrophobicContact CD1-CE2 4.28Å; F292-Y350 HydrophobicContact CE1-CE2 4.33Å; Y313-Y350 AromaticContact CE1-CD2 3.55Å; Y313-Y350 HydrophobicContact CE1-CD2 3.55Å; Y313-Y350 HydrophobicContact CE1-CE2 4.19Å; Y313-Y350 AromaticContact CE1-CG 3.79Å; Y313-Y350 HydrophobicContact CE1-CG 3.79Å; H345-Y350 HydrophobicContact CB-CD2 4.34Å; H345-Y350 VanDerWaalsContact O-CD2 3.23Å; H345-Y350 WeakPolarHBondContact O-CD2 3.41Å; H345-Y350 PolarHBondContact O-N 2.8Å; Y350-L354 WeakPolarHBondContact O-CB 3.5Å; Y350-L354 WeakPolarHBondContact O-CD1 3.31Å; Y350-L354 WeakPolarHBondContact O-CG 3.38Å; Y350-L354 PolarHBondContact O-N 3.04Å
351G98.8Very high97.7Very high0 Ų07.2 Ų7.20%03%0.034CC..Hα-helixtrans-58.6-53.8-177.700000113.8S346 N355S346-G351 VanDerWaalsContact O-CA 3.25Å; S346-G351 WeakPolarHBondContact O-CA 3.17Å; S346-G351 PolarHBondContact O-N 3.19Å; G351-N355 PolarHBondContact O-N 3.06Å; G351-N355 PolarHBondContact O-ND2 3.45Å
352P98.8Very high98.2Very high0 Ų04 Ų40%02%0.022CC..Hα-helixtrans-60.7-48.9178.9-2028.2000112.4F321 Y333 S346 Y347 L354 N355 G356 A357F321-P352 HydrophobicContact CD2-CB 4.31Å; F321-P352 HydrophobicContact CD2-CG 3.8Å; F321-P352 HydrophobicContact CE1-CB 4.36Å; F321-P352 HydrophobicContact CE2-CB 3.76Å; F321-P352 HydrophobicContact CE2-CG 3.55Å; F321-P352 HydrophobicContact CZ-CB 3.78Å; F321-P352 HydrophobicContact CZ-CG 4.12Å; Y333-P352 HydrophobicContact CD1-CB 4.47Å; Y333-P352 HydrophobicContact CD1-CG 4.11Å; Y333-P352 HydrophobicContact CE1-CG 4.14Å; S346-P352 WeakPolarHBondContact O-CD 3.03Å; Y347-P352 WeakPolarHBondContact O-CG 3.46Å; P352-L354 PolarHBondContact O-N 2.9Å; P352-N355 CarbonylContact O-C 3.37Å; P352-N355 PolarHBondContact O-N 2.82Å; P352-N355 VanDerWaalsContact O-N 3.07Å; P352-G356 PolarHBondContact O-N 2.88Å; P352-A357 HydrophobicContact CB-CB 3.94Å; P352-A357 WeakPolarHBondContact O-CB 3.32Å; P352-A357 PolarHBondContact O-N 3.36Å
353L98.8Very high98.2Very high2 Ų24.7 Ų4.71%0.013%0.025CC..Hα-helixtrans-72.6-29.6-174.5-56.6177.1000112.4I83 N87 A97 Y113 L153 V349 N355 G356I83-L353 HydrophobicContact CG1-CB 4.36Å; I83-L353 HydrophobicContact CG2-CB 3.54Å; I83-L353 HydrophobicContact CG2-CD1 4.25Å; N87-L353 PolarHBondContact ND2-O 2.81Å; A97-L353 HydrophobicContact CB-CD2 4.16Å; Y113-L353 HydrophobicContact CE1-CB 4.49Å; Y113-L353 HydrophobicContact CE1-CD2 4.38Å; Y113-L353 WeakPolarHBondContact OH-CD2 3.34Å; L153-L353 HydrophobicContact CD1-CD1 4.36Å; V349-L353 HydrophobicContact CG1-CD1 4.12Å; V349-L353 WeakPolarHBondContact O-CB 3.5Å; V349-L353 WeakPolarHBondContact O-CD1 3.3Å; V349-L353 WeakPolarHBondContact O-CG 3.24Å; V349-L353 PolarHBondContact O-N 2.84Å; L353-N355 PolarHBondContact O-N 3.34Å; L353-G356 PolarHBondContact O-N 3.46Å; L353-G356 VanDerWaalsContact O-N 3.11Å
354L98.8Very high98.1Very high2 Ų24.4 Ų4.41%0.013%0.026CC..Hα-helixtrans-61.6-28.4170.1-80.9165.3000112.7F44 I79 N82 I83 M314 A318 Y350 P352F44-L354 HydrophobicContact CD1-CD2 4.27Å; F44-L354 HydrophobicContact CE1-CB 4.3Å; F44-L354 HydrophobicContact CE1-CD2 4.08Å; I79-L354 HydrophobicContact CD1-CD1 4.2Å; I79-L354 HydrophobicContact CG1-CD1 4.23Å; I79-L354 HydrophobicContact CG1-CD2 4.19Å; N82-L354 HydrophobicContact CB-CD2 3.69Å; I83-L354 HydrophobicContact CD1-CD2 4.37Å; I83-L354 HydrophobicContact CD1-CG 4.06Å; I83-L354 HydrophobicContact CG1-CB 4.4Å; I83-L354 HydrophobicContact CG1-CD2 3.61Å; I83-L354 HydrophobicContact CG1-CG 3.58Å; M314-L354 HydrophobicContact CB-CD1 4.36Å; M314-L354 HydrophobicContact CG-CD1 3.76Å; M314-L354 HydrophobicContact CG-CD2 3.73Å; M314-L354 HydrophobicContact CG-CG 4.43Å; M314-L354 WeakPolarHBondContact O-CD1 3.48Å; M314-L354 HydrophobicContact SD-CD2 4.23Å; A318-L354 HydrophobicContact CB-CB 3.78Å; A318-L354 HydrophobicContact CB-CD1 3.93Å; A318-L354 HydrophobicContact CB-CG 4.45Å; Y350-L354 WeakPolarHBondContact O-CB 3.5Å; Y350-L354 WeakPolarHBondContact O-CD1 3.31Å; Y350-L354 WeakPolarHBondContact O-CG 3.38Å; Y350-L354 PolarHBondContact O-N 3.04Å; P352-L354 PolarHBondContact O-N 2.9Å
355N98.7Very high97.9Very high31 Ų315.9 Ų5.917%0.1663%0.033CC..THydrogen-bonded Turntrans-90.30.6177.5-76.3-80.6000113.4A318 F321 Y327 G351 P352 L353 A357A318-N355 WeakPolarHBondContact CA-ND2 3.48Å; A318-N355 PolarHBondContact O-ND2 3.49Å; F321-N355 HydrophobicContact CD1-CB 4.02Å; F321-N355 WeakPolarHBondContact CD1-ND2 2.98Å; F321-N355 HydrophobicContact CE1-CB 3.99Å; Y327-N355 HydrophobicContact CD1-CB 3.97Å; Y327-N355 HydrophobicContact CE1-CB 4Å; G351-N355 PolarHBondContact O-N 3.06Å; G351-N355 PolarHBondContact O-ND2 3.45Å; P352-N355 CarbonylContact O-C 3.37Å; P352-N355 PolarHBondContact O-N 2.82Å; P352-N355 VanDerWaalsContact O-N 3.07Å; L353-N355 PolarHBondContact O-N 3.34Å; N355-A357 VanDerWaalsContact C-N 3.3Å
356G98.4Very high97.6Very high0 Ų06.9 Ų6.90%04%0.04CC..THydrogen-bonded Turntrans73.523.1-176.800000113K95 Y113 P352 L353K95-G356 WeakPolarHBondContact CD-O 3.11Å; K95-G356 VanDerWaalsContact CE-O 3.28Å; K95-G356 WeakPolarHBondContact CE-O 3.25Å; K95-G356 PolarHBondContact NZ-O 3.41Å; Y113-G356 WeakPolarHBondContact OH-CA 3.27Å; P352-G356 PolarHBondContact O-N 2.88Å; L353-G356 PolarHBondContact O-N 3.46Å; L353-G356 VanDerWaalsContact O-N 3.11Å
357A98.7Very high97.3Very high0 Ų09.5 Ų9.50%06%0.056CC..  trans-74.1155.5-178.300000113.4Y113 F321 Y327 P352 N355Y113-A357 PolarHBondContact OH-N 2.73Å; Y113-A357 PolarHBondContact OH-O 2.71Å; F321-A357 HydrophobicContact CE1-CB 4.14Å; F321-A357 HydrophobicContact CZ-CB 3.97Å; Y327-A357 HydrophobicContact CD2-CB 4.17Å; Y327-A357 HydrophobicContact CE1-CB 4.25Å; Y327-A357 HydrophobicContact CE2-CB 3.43Å; Y327-A357 VanDerWaalsContact CE2-CB 3.43Å; Y327-A357 VanDerWaalsContact OH-CA 3.25Å; Y327-A357 WeakPolarHBondContact OH-CA 3.46Å; P352-A357 HydrophobicContact CB-CB 3.94Å; P352-A357 WeakPolarHBondContact O-CB 3.32Å; P352-A357 PolarHBondContact O-N 3.36Å; N355-A357 VanDerWaalsContact C-N 3.3Å
358T98.8Very high97.2Very high10 Ų1011.9 Ų11.96%0.0617%0.065CC..EExtended strand (participates in β ladder)trans-88.4114.5163-49.60000108V96 L99 I332 Y333V96-T358 HydrophobicContact CB-CG2 4.31Å; V96-T358 HydrophobicContact CG1-CG2 4.07Å; V96-T358 WeakPolarHBondContact O-CB 3.43Å; V96-T358 WeakPolarHBondContact O-CG2 3.45Å; V96-T358 PolarHBondContact O-OG1 3.04Å; L99-T358 HydrophobicContact CD1-CG2 3.73Å; L99-T358 HydrophobicContact CG-CG2 3.82Å; I332-T358 HydrophobicContact CD1-CG2 3.65Å; Y333-T358 PolarHBondContact N-O 3.22Å
359S98.5Very high97Very high0 Ų015.2 Ų15.20%09%0.087CC..EExtended strand (participates in β ladder)trans-105.8127.7-178.4-168.70000110.3A97 I98 L99 Y333 V348A97-S359 PolarHBondContact O-N 3Å; I98-S359 WeakPolarHBondContact CA-O 3.48Å; L99-S359 PolarHBondContact N-O 2.77Å; Y333-S359 CarbonylContact O-C 3.54Å; Y333-S359 WeakPolarHBondContact O-CA 3.49Å; V348-S359 PolarHBondContact O-OG 3.3Å
360V98.8Very high97Very high0 Ų017.9 Ų17.90%010%0.101CC..EExtended strand (participates in β ladder)trans-80.3127.3169.3-1800000109.1L99 I332 Y333 W334 I377 Y381 V383L99-V360 HydrophobicContact CB-CG2 4.17Å; L99-V360 HydrophobicContact CD1-CG2 4.26Å; L99-V360 CarbonylContact O-C 3.57Å; L99-V360 VanDerWaalsContact O-CA 3.26Å; L99-V360 WeakPolarHBondContact O-CA 3.42Å; I332-V360 HydrophobicContact CG2-CG2 3.82Å; Y333-V360 PolarHBondContact O-N 3.49Å; W334-V360 HydrophobicContact CB-CB 3.78Å; W334-V360 HydrophobicContact CB-CG2 4.12Å; W334-V360 VanDerWaalsContact CD1-O 3.23Å; W334-V360 HydrophobicContact CD2-CB 4.27Å; W334-V360 HydrophobicContact CD2-CG1 4.02Å; W334-V360 HydrophobicContact CG-CB 3.61Å; W334-V360 HydrophobicContact CG-CG1 3.87Å; W334-V360 HydrophobicContact CG-CG2 4.36Å; V360-I377 HydrophobicContact CG1-CG2 3.93Å; V360-Y381 HydrophobicContact CG1-CD2 4.36Å; V360-Y381 HydrophobicContact CG2-CD2 4.31Å; V360-V383 HydrophobicContact CG2-CG2 4.13Å
361V98.6Very high96.8Very high1 Ų119 Ų191%0.00611%0.109CC..EExtended strand (participates in β ladder)trans-114.5124.3177.2-178.90000107.9I98 L99 W100 E101 M144 L149 V348I98-V361 HydrophobicContact CG1-CG2 4.38Å; I98-V361 HydrophobicContact CG2-CB 4.11Å; I98-V361 HydrophobicContact CG2-CG2 3.72Å; L99-V361 PolarHBondContact O-N 3.32Å; W100-V361 WeakPolarHBondContact CA-O 3.32Å; E101-V361 PolarHBondContact N-O 2.8Å; M144-V361 HydrophobicContact CE-CG1 4.02Å; L149-V361 HydrophobicContact CD1-CG1 4.41Å; L149-V361 HydrophobicContact CD2-CG2 3.78Å; V348-V361 HydrophobicContact CG1-CG2 4.03Å
362F97.7Very high96.8Very high12 Ų1219 Ų195%0.05311%0.109CC..EExtended strand (participates in β ladder)trans-125.4126.2-172.5175.8-119.5000111.2E101 M144 W334 G364 R373 Y374 I377E101-F362 HydrophobicContact CB-CD2 4.49Å; E101-F362 WeakPolarHBondContact O-CA 3.14Å; M144-F362 VanDerWaalsContact CB-O 3.31Å; M144-F362 WeakPolarHBondContact CB-O 3.41Å; W334-F362 HydrophobicContact CZ2-CB 3.8Å; W334-F362 HydrophobicContact CZ2-CD1 4.01Å; W334-F362 AromaticContact CZ2-CG 3.91Å; W334-F362 HydrophobicContact CZ2-CG 3.91Å; F362-G364 WeakPolarHBondContact CE1-O 3.4Å; F362-R373 HydrophobicContact CE2-CG 4.27Å; F362-R373 HydrophobicContact CZ-CG 3.8Å; F362-Y374 AromaticContact CD1-CE1 3.96Å; F362-Y374 HydrophobicContact CD1-CE1 3.96Å; F362-Y374 HydrophobicContact CE1-CD1 4.29Å; F362-Y374 AromaticContact CE1-CE1 3.65Å; F362-Y374 HydrophobicContact CE1-CE1 3.65Å; F362-I377 HydrophobicContact CD2-CD1 3.57Å; F362-I377 HydrophobicContact CE2-CD1 3.67Å; F362-I377 HydrophobicContact CG-CD1 4.18Å; F362-I377 HydrophobicContact CZ-CD1 4.35Å
363E95.6Very high96.7Very high21 Ų2119.2 Ų19.210%0.09811%0.109CC..  trans-86.8-33.1-179.5-169.1-174.9-173.600113.7E101 P143 I145 T192 H227E101-E363 PolarHBondContact O-N 2.8Å; E101-E363 VanDerWaalsContact O-N 3.08Å; P143-E363 HydrophobicContact CB-CG 4.18Å; P143-E363 WeakPolarHBondContact CB-OE1 3.49Å; I145-E363 HydrophobicContact CG2-CG 4.48Å; T192-E363 WeakPolarHBondContact CB-OE1 3.33Å; T192-E363 PolarHBondContact OG1-OE1 3.05Å; H227-E363 IonicContact CD2-OE1 2.9Å; H227-E363 PolarHBondContact CD2-OE1 2.96Å; H227-E363 IonicContact CE1-OE1 2.68Å; H227-E363 IonicContact CE1-OE2 3.06Å; H227-E363 IonicContact NE2-OE1 2.77Å; H227-E363 PolarHBondContact NE2-OE1 2.73Å; H227-E363 IonicContact NE2-OE2 2.71Å; H227-E363 PolarHBondContact NE2-OE2 3.39Å
364G93.4Very high96.7Very high13 Ų1319.7 Ų19.713%0.13411%0.111CC..SBendtrans-79.9-156.5-165.700000115.7F362F362-G364 WeakPolarHBondContact CE1-O 3.4Å
365I91.9Very high96.7Very high31 Ų3119.8 Ų19.816%0.15911%0.111CC..  trans-120.2153.4176.260.9174.5000111.3R194 T367 W368 R373R194-I365 HydrophobicContact CG-CG2 3.44Å; R194-I365 VanDerWaalsContact CG-CG2 3.44Å; I365-T367 PolarHBondContact O-N 3.16Å; I365-W368 HydrophobicContact CD1-CB 3.89Å; I365-W368 HydrophobicContact CG1-CB 3.58Å; I365-W368 PolarHBondContact O-N 2.86Å; I365-R373 WeakPolarHBondContact O-CG 3.28Å
366P92.2Very high96.7Very high22 Ų2219.2 Ų19.214%0.14311%0.11CC..THydrogen-bonded Turntrans-61.5-13-178.318.5-30.5000115.5R373 Y374 L396P366-R373 VanDerWaalsContact O-CB 3.31Å; P366-R373 WeakPolarHBondContact O-CB 3.41Å; P366-Y374 HydrophobicContact CB-CD1 4.04Å; P366-Y374 HydrophobicContact CB-CD2 4.04Å; P366-Y374 HydrophobicContact CB-CE1 3.73Å; P366-Y374 HydrophobicContact CB-CE2 3.71Å; P366-Y374 HydrophobicContact CB-CG 4.22Å; P366-Y374 HydrophobicContact CG-CE1 4.42Å; P366-Y374 HydrophobicContact CG-CE2 4.33Å; P366-L396 HydrophobicContact CB-CD1 4.49Å; P366-L396 HydrophobicContact CB-CD2 4.14Å
367T92.1Very high96.7Very high54 Ų5419.2 Ų19.233%0.33111%0.11SC..THydrogen-bonded Turntrans-117.211.4-169.959.90000114I365 D370 T395I365-T367 PolarHBondContact O-N 3.16Å; T367-D370 VanDerWaalsContact C-C 3.48Å; T367-D370 CarbonylContact C-O 3.53Å; T367-D370 VanDerWaalsContact C-O 3.24Å; T367-D370 WeakPolarHBondContact CA-O 3.44Å; T367-D370 CarbonylContact O-C 3.46Å; T367-T395 HydrophobicContact CG2-CG2 3.89Å
368W96.1Very high96.7Very high50 Ų5019.2 Ų19.219%0.18911%0.11CC..SBendtrans-131.3131.7179.6-16991.4000110.9N103 G195 I365 D370 R373N103-W368 WeakPolarHBondContact ND2-CZ3 3.36Å; N103-W368 WeakPolarHBondContact O-CZ3 3.04Å; G195-W368 VanDerWaalsContact CA-CG 3.44Å; I365-W368 HydrophobicContact CD1-CB 3.89Å; I365-W368 HydrophobicContact CG1-CB 3.58Å; I365-W368 PolarHBondContact O-N 2.86Å; W368-D370 VanDerWaalsContact C-N 3.27Å; W368-D370 PolarHBondContact N-O 2.81Å; W368-R373 WeakPolarHBondContact O-CD 3.1Å; W368-R373 WeakPolarHBondContact O-CG 3.47Å; W368-R373 PolarHBondContact O-NE 3.03Å
369P95.8Very high96.7Very high71 Ų7120.8 Ų20.846%0.46112%0.118SC..SBendcis-70.5-16.23.129.8-36.6000114.3P105P105-P369 HydrophobicContact CG-CG 3.96Å
370D96.9Very high96.7Very high55 Ų5525.8 Ų25.829%0.29414%0.137SC..  trans-149.3170.5174.163.970000111.2T367 W368 G372 R373 Y403T367-D370 VanDerWaalsContact C-C 3.48Å; T367-D370 CarbonylContact C-O 3.53Å; T367-D370 VanDerWaalsContact C-O 3.24Å; T367-D370 WeakPolarHBondContact CA-O 3.44Å; T367-D370 CarbonylContact O-C 3.46Å; W368-D370 VanDerWaalsContact C-N 3.27Å; W368-D370 PolarHBondContact N-O 2.81Å; D370-G372 PolarHBondContact O-N 2.86Å; D370-G372 VanDerWaalsContact O-N 3.11Å; D370-G372 VanDerWaalsContact OD1-CA 3.23Å; D370-G372 WeakPolarHBondContact OD1-CA 3.4Å; D370-G372 PolarHBondContact OD1-N 3.16Å; D370-R373 PolarHBondContact O-N 3.43Å; D370-Y403 HydrophobicContact CB-CE1 4.2Å
371P96.2Very high96.7Very high25 Ų2526.4 Ų26.416%0.16214%0.139CC..THydrogen-bonded Turntrans-64.6-2.8178.1-23.636.1000116.9R373 L396 A399 Y403P371-R373 PolarHBondContact O-N 3.43Å; P371-L396 HydrophobicContact CB-CD2 4.39Å; P371-L396 VanDerWaalsContact O-CD2 3.27Å; P371-L396 WeakPolarHBondContact O-CD2 3.37Å; P371-A399 HydrophobicContact CB-CB 3.4Å; P371-A399 HydrophobicContact CG-CB 3.67Å; P371-Y403 HydrophobicContact CB-CD1 4.22Å; P371-Y403 HydrophobicContact CB-CD2 3.99Å; P371-Y403 HydrophobicContact CB-CE2 4.4Å; P371-Y403 HydrophobicContact CB-CG 3.89Å; P371-Y403 HydrophobicContact CG-CD2 4.3Å; P371-Y403 HydrophobicContact CG-CE1 4.46Å; P371-Y403 HydrophobicContact CG-CE2 4.21Å; P371-Y403 HydrophobicContact CG-CG 4.46Å
372G97.8Very high96.7Very high0 Ų030.6 Ų30.60%016%0.157CC..THydrogen-bonded Turntrans-79.2-4.3172.600000113.9D370 Y374 W375 S376 Y403 Y407D370-G372 PolarHBondContact O-N 2.86Å; D370-G372 VanDerWaalsContact O-N 3.11Å; D370-G372 VanDerWaalsContact OD1-CA 3.23Å; D370-G372 WeakPolarHBondContact OD1-CA 3.4Å; D370-G372 PolarHBondContact OD1-N 3.16Å; G372-Y374 PolarHBondContact O-N 3.29Å; G372-W375 PolarHBondContact O-N 3.3Å; G372-S376 PolarHBondContact O-N 3.14Å; G372-Y403 WeakPolarHBondContact CA-O 3.44Å; G372-Y407 WeakPolarHBondContact O-CE2 3.35Å
373R98Very high96.8Very high3 Ų330 Ų301%0.01116%0.155CC..Hα-helixtrans-51.5-50.4-166.4-171.758.6171.1136.17114.2E101 G102 P105 F362 I365 P366 W368 D370 P371 W375 S376 I377E101-R373 IonicContact OE1-CZ 3.47Å; E101-R373 IonicContact OE1-NH1 2.99Å; E101-R373 PolarHBondContact OE1-NH1 3.05Å; E101-R373 IonicContact OE1-NH2 3.93Å; E101-R373 PolarHBondContact OE1-NH2 3.22Å; G102-R373 PolarHBondContact O-NH2 3.29Å; G102-R373 VanDerWaalsContact O-NH2 3.15Å; P105-R373 VanDerWaalsContact CA-NH2 3.32Å; P105-R373 VanDerWaalsContact CB-NH1 3.29Å; F362-R373 HydrophobicContact CE2-CG 4.27Å; F362-R373 HydrophobicContact CZ-CG 3.8Å; I365-R373 WeakPolarHBondContact O-CG 3.28Å; P366-R373 VanDerWaalsContact O-CB 3.31Å; P366-R373 WeakPolarHBondContact O-CB 3.41Å; W368-R373 WeakPolarHBondContact O-CD 3.1Å; W368-R373 WeakPolarHBondContact O-CG 3.47Å; W368-R373 PolarHBondContact O-NE 3.03Å; D370-R373 PolarHBondContact O-N 3.43Å; P371-R373 PolarHBondContact O-N 3.43Å; R373-W375 VanDerWaalsContact C-N 3.29Å; R373-W375 PolarHBondContact O-N 3.49Å; R373-S376 PolarHBondContact O-N 3.04Å; R373-S376 PolarHBondContact O-OG 3.33Å; R373-I377 WeakPolarHBondContact O-CG1 3.46Å; R373-I377 PolarHBondContact O-N 2.65Å
374Y98.4Very high96.9Very high13 Ų1329.7 Ų29.75%0.05115%0.154CC..Hα-helixtrans-62.1-39.9179.9-74.4-6.1000112.3W334 T336 F362 P366 G372 I377 V378 F386 A392 L396W334-Y374 AromaticContact CH2-CD1 3.48Å; W334-Y374 HydrophobicContact CH2-CD1 3.48Å; W334-Y374 VanDerWaalsContact CH2-CD1 3.48Å; W334-Y374 HydrophobicContact CH2-CE1 4.11Å; W334-Y374 AromaticContact CH2-CG 3.92Å; W334-Y374 HydrophobicContact CH2-CG 3.92Å; W334-Y374 AromaticContact CZ2-CD1 4Å; W334-Y374 HydrophobicContact CZ2-CD1 4Å; W334-Y374 HydrophobicContact CZ2-CE1 4.17Å; W334-Y374 HydrophobicContact CZ3-CD1 4.39Å; W334-Y374 HydrophobicContact CZ3-CG 4.42Å; W334-Y374 WeakPolarHBondContact CZ3-O 3.43Å; T336-Y374 HydrophobicContact CG2-CD2 4.46Å; T336-Y374 HydrophobicContact CG2-CE1 4.18Å; T336-Y374 HydrophobicContact CG2-CE2 3.88Å; F362-Y374 AromaticContact CD1-CE1 3.96Å; F362-Y374 HydrophobicContact CD1-CE1 3.96Å; F362-Y374 HydrophobicContact CE1-CD1 4.29Å; F362-Y374 AromaticContact CE1-CE1 3.65Å; F362-Y374 HydrophobicContact CE1-CE1 3.65Å; P366-Y374 HydrophobicContact CB-CD1 4.04Å; P366-Y374 HydrophobicContact CB-CD2 4.04Å; P366-Y374 HydrophobicContact CB-CE1 3.73Å; P366-Y374 HydrophobicContact CB-CE2 3.71Å; P366-Y374 HydrophobicContact CB-CG 4.22Å; P366-Y374 HydrophobicContact CG-CE1 4.42Å; P366-Y374 HydrophobicContact CG-CE2 4.33Å; G372-Y374 PolarHBondContact O-N 3.29Å; Y374-I377 PolarHBondContact O-N 3.41Å; Y374-V378 WeakPolarHBondContact O-CG2 3.25Å; Y374-V378 PolarHBondContact O-N 2.77Å; Y374-F386 HydrophobicContact CD2-CE2 4.33Å; Y374-F386 AromaticContact CD2-CZ 3.64Å; Y374-F386 HydrophobicContact CD2-CZ 3.64Å; Y374-F386 HydrophobicContact CE2-CZ 4.12Å; Y374-F386 HydrophobicContact CG-CZ 4.22Å; Y374-A392 HydrophobicContact CE2-CB 4.21Å; Y374-L396 HydrophobicContact CD2-CD1 3.7Å; Y374-L396 HydrophobicContact CE2-CD1 4.27Å; Y374-L396 HydrophobicContact CG-CD1 4.5Å
375W98.6Very high97.2Very high3 Ų329.2 Ų29.21%0.01115%0.148CC..Hα-helixtrans-75.2-31.3-175.4-40.4117.4000111.5G372 R373 I377 V378 D379 F386 L396 Y403 V404 Y407 W429 V434G372-W375 PolarHBondContact O-N 3.3Å; R373-W375 VanDerWaalsContact C-N 3.29Å; R373-W375 PolarHBondContact O-N 3.49Å; W375-I377 VanDerWaalsContact C-N 3.28Å; W375-I377 PolarHBondContact O-N 2.55Å; W375-V378 HydrophobicContact CE3-CG2 4.25Å; W375-V378 PolarHBondContact O-N 2.9Å; W375-D379 WeakPolarHBondContact O-CB 3.33Å; W375-D379 PolarHBondContact O-N 3.47Å; W375-F386 AromaticContact CH2-CE1 3.95Å; W375-F386 HydrophobicContact CH2-CE1 3.95Å; W375-F386 HydrophobicContact CH2-CZ 4.49Å; W375-F386 HydrophobicContact CZ3-CD1 4.27Å; W375-F386 AromaticContact CZ3-CE1 3.93Å; W375-F386 HydrophobicContact CZ3-CE1 3.93Å; W375-F386 HydrophobicContact CZ3-CZ 4.39Å; W375-L396 HydrophobicContact CH2-CD1 4.43Å; W375-L396 HydrophobicContact CZ2-CD1 3.61Å; W375-Y403 VanDerWaalsContact CD1-O 3.26Å; W375-V404 VanDerWaalsContact CD1-CA 3.46Å; W375-V404 HydrophobicContact CD2-CG1 3.9Å; W375-V404 HydrophobicContact CE3-CG1 4.49Å; W375-V404 HydrophobicContact CG-CB 4.35Å; W375-V404 HydrophobicContact CG-CG1 4.06Å; W375-V404 HydrophobicContact CZ2-CG1 4.33Å; W375-V404 HydrophobicContact CZ2-CG2 4.26Å; W375-V404 VanDerWaalsContact NE1-CG2 3.31Å; W375-Y407 HydrophobicContact CB-CD2 3.56Å; W375-Y407 HydrophobicContact CB-CE2 4.39Å; W375-Y407 HydrophobicContact CB-CG 3.95Å; W375-W429 AromaticContact CZ2-CH2 3.97Å; W375-W429 HydrophobicContact CZ2-CH2 3.97Å; W375-W429 HydrophobicContact CZ2-CZ3 4.44Å; W375-V434 HydrophobicContact CE3-CG1 4.21Å; W375-V434 HydrophobicContact CH2-CB 4.16Å; W375-V434 HydrophobicContact CH2-CG1 3.59Å; W375-V434 HydrophobicContact CH2-CG2 3.42Å; W375-V434 VanDerWaalsContact CH2-CG2 3.42Å; W375-V434 HydrophobicContact CZ2-CG2 3.73Å; W375-V434 HydrophobicContact CZ3-CB 4.35Å; W375-V434 HydrophobicContact CZ3-CG1 3.37Å; W375-V434 HydrophobicContact CZ3-CG2 4.02Å
376S98.4Very high97.5Very high20 Ų2027.9 Ų27.914%0.1414%0.141CC..Hα-helixtrans-59.7-37.9169790000112.8G372 R373 R380 Y407G372-S376 PolarHBondContact O-N 3.14Å; R373-S376 PolarHBondContact O-N 3.04Å; R373-S376 PolarHBondContact O-OG 3.33Å; S376-R380 WeakPolarHBondContact O-CB 3.18Å; S376-R380 PolarHBondContact O-N 3Å; S376-Y407 VanDerWaalsContact CB-CE1 3.49Å
377I98.7Very high97.8Very high0 Ų026.8 Ų26.80%013%0.134CC..Hα-helixtrans-74.6-42.6178.4-67.4172.7000110.3E101 W334 V360 F362 R373 Y374 W375 D379 R380 Y381E101-I377 HydrophobicContact CG-CD1 4.43Å; W334-I377 HydrophobicContact CD2-CG2 4.24Å; W334-I377 HydrophobicContact CE3-CB 4.42Å; W334-I377 HydrophobicContact CE3-CG2 3.79Å; W334-I377 HydrophobicContact CH2-CB 3.66Å; W334-I377 HydrophobicContact CH2-CD1 3.6Å; W334-I377 HydrophobicContact CH2-CG1 4.19Å; W334-I377 HydrophobicContact CH2-CG2 3.58Å; W334-I377 HydrophobicContact CZ2-CD1 3.93Å; W334-I377 HydrophobicContact CZ2-CG2 4.05Å; W334-I377 HydrophobicContact CZ3-CB 3.62Å; W334-I377 HydrophobicContact CZ3-CD1 4.46Å; W334-I377 HydrophobicContact CZ3-CG2 3.45Å; W334-I377 VanDerWaalsContact CZ3-CG2 3.45Å; V360-I377 HydrophobicContact CG1-CG2 3.93Å; F362-I377 HydrophobicContact CD2-CD1 3.57Å; F362-I377 HydrophobicContact CE2-CD1 3.67Å; F362-I377 HydrophobicContact CG-CD1 4.18Å; F362-I377 HydrophobicContact CZ-CD1 4.35Å; R373-I377 WeakPolarHBondContact O-CG1 3.46Å; R373-I377 PolarHBondContact O-N 2.65Å; Y374-I377 PolarHBondContact O-N 3.41Å; W375-I377 VanDerWaalsContact C-N 3.28Å; W375-I377 PolarHBondContact O-N 2.55Å; I377-D379 VanDerWaalsContact C-N 3.31Å; I377-D379 PolarHBondContact O-N 3.3Å; I377-R380 PolarHBondContact O-N 3.35Å; I377-Y381 HydrophobicContact CG2-CD2 3.68Å; I377-Y381 HydrophobicContact CG2-CE2 4.02Å; I377-Y381 PolarHBondContact O-N 3.38Å
378V98.8Very high98Very high0 Ų024.3 Ų24.30%012%0.119CC..Hα-helixtrans-55.2-48.6173.5167.50000110.7W334 Y374 W375 K382 V383 R409 L412W334-V378 HydrophobicContact CE3-CG2 4.23Å; W334-V378 HydrophobicContact CZ3-CG2 4.14Å; Y374-V378 WeakPolarHBondContact O-CG2 3.25Å; Y374-V378 PolarHBondContact O-N 2.77Å; W375-V378 HydrophobicContact CE3-CG2 4.25Å; W375-V378 PolarHBondContact O-N 2.9Å; V378-K382 CarbonylContact O-C 3.52Å; V378-K382 WeakPolarHBondContact O-CA 3.11Å; V378-K382 PolarHBondContact O-N 2.84Å; V378-V383 HydrophobicContact CB-CB 4.36Å; V378-V383 HydrophobicContact CG1-CB 4.33Å; V378-V383 HydrophobicContact CG2-CB 4.15Å; V378-V383 HydrophobicContact CG2-CG2 4.44Å; V378-V383 PolarHBondContact O-N 2.89Å; V378-R409 HydrophobicContact CG1-CG 4.46Å; V378-L412 HydrophobicContact CG1-CD1 4.01Å; V378-L412 HydrophobicContact CG1-CD2 3.96Å; V378-L412 HydrophobicContact CG1-CG 3.84Å; V378-L412 HydrophobicContact CG2-CD2 4.4Å
379D98.7Very high97.6Very high43 Ų4323.6 Ų23.623%0.2312%0.124CC..Hα-helixtrans-66.7-49.4-179.8-170.5-4.3000111.7W375 I377 Y381 K382 Y407 D408W375-D379 WeakPolarHBondContact O-CB 3.33Å; W375-D379 PolarHBondContact O-N 3.47Å; I377-D379 VanDerWaalsContact C-N 3.31Å; I377-D379 PolarHBondContact O-N 3.3Å; D379-Y381 PolarHBondContact O-N 2.72Å; D379-K382 WeakPolarHBondContact O-CD 3.47Å; D379-K382 WeakPolarHBondContact O-CE 3.48Å; D379-K382 PolarHBondContact O-N 2.87Å; D379-K382 PolarHBondContact O-NZ 3.05Å; D379-K382 IonicContact OD1-NZ 2.79Å; D379-K382 PolarHBondContact OD1-NZ 3.35Å; D379-Y407 HydrophobicContact CB-CD1 4.27Å; D379-D408 WeakPolarHBondContact CA-O 3.22Å; D379-D408 WeakPolarHBondContact CB-O 3.41Å; D379-D408 PolarHBondContact OD2-N 3Å; D379-D408 VanDerWaalsContact OD2-N 3.1Å
380R98.5Very high97.1Very high104 Ų10420.2 Ų20.239%0.39210%0.102SC..Hα-helixtrans-58.1-45.5-178176.2-177.5-70.6-173.3-8.1113E101 P105 S376 I377E101-R380 IonicContact OE1-CZ 3.48Å; E101-R380 IonicContact OE1-NH1 3.14Å; E101-R380 PolarHBondContact OE1-NH1 2.72Å; E101-R380 VanDerWaalsContact OE1-NH1 3.13Å; E101-R380 IonicContact OE2-CZ 3.94Å; E101-R380 IonicContact OE2-NE 2.67Å; E101-R380 IonicContact OE2-NH1 3Å; E101-R380 PolarHBondContact OE2-NH1 3.09Å; P105-R380 PolarHBondContact O-NH1 3.01Å; P105-R380 PolarHBondContact O-NH2 2.71Å; P105-R380 VanDerWaalsContact O-NH2 3.11Å; S376-R380 WeakPolarHBondContact O-CB 3.18Å; S376-R380 PolarHBondContact O-N 3Å; I377-R380 PolarHBondContact O-N 3.35Å
381Y98.7Very high96.2Very high14 Ų1420.1 Ų20.16%0.05510%0.103CC..Hα-helixtrans-99.9-0.3-176-61.5-52.9000113.6L99 E101 T108 V360 I377 D379 V383L99-Y381 HydrophobicContact CB-CD1 4.45Å; L99-Y381 HydrophobicContact CB-CE1 4.4Å; L99-Y381 HydrophobicContact CD1-CD1 3.87Å; L99-Y381 HydrophobicContact CD1-CG 3.96Å; L99-Y381 HydrophobicContact CD2-CD1 4.17Å; L99-Y381 HydrophobicContact CD2-CE1 4.16Å; L99-Y381 HydrophobicContact CG-CD1 4.4Å; E101-Y381 HydrophobicContact CB-CE2 4.31Å; E101-Y381 WeakPolarHBondContact OE2-CE2 3.4Å; E101-Y381 PolarHBondContact OE2-OH 3.03Å; E101-Y381 VanDerWaalsContact OE2-OH 3.14Å; T108-Y381 WeakPolarHBondContact CG2-OH 3.47Å; V360-Y381 HydrophobicContact CG1-CD2 4.36Å; V360-Y381 HydrophobicContact CG2-CD2 4.31Å; I377-Y381 HydrophobicContact CG2-CD2 3.68Å; I377-Y381 HydrophobicContact CG2-CE2 4.02Å; I377-Y381 PolarHBondContact O-N 3.38Å; D379-Y381 PolarHBondContact O-N 2.72Å; Y381-V383 VanDerWaalsContact C-N 3.3Å; Y381-V383 PolarHBondContact O-N 3.34Å
382K98.7Very high95.6Very high89 Ų8919.6 Ų19.639%0.38710%0.101SC..THydrogen-bonded Turntrans51.651.1-176-56.5-60.4176.8-168.20111.4V378 D379 T384 D408 S411V378-K382 CarbonylContact O-C 3.52Å; V378-K382 WeakPolarHBondContact O-CA 3.11Å; V378-K382 PolarHBondContact O-N 2.84Å; D379-K382 WeakPolarHBondContact O-CD 3.47Å; D379-K382 WeakPolarHBondContact O-CE 3.48Å; D379-K382 PolarHBondContact O-N 2.87Å; D379-K382 PolarHBondContact O-NZ 3.05Å; D379-K382 IonicContact OD1-NZ 2.79Å; D379-K382 PolarHBondContact OD1-NZ 3.35Å; K382-T384 PolarHBondContact O-N 3.17Å; K382-D408 IonicContact NZ-OD2 3.7Å; K382-D408 PolarHBondContact NZ-OD2 3.46Å; K382-S411 VanDerWaalsContact C-OG 3.32Å; K382-S411 WeakPolarHBondContact CA-OG 3.24Å
383V98.9Very high95.1Very high0 Ų019.7 Ų19.70%010%0.102CC..  trans-56.3130.3178.6174.60000109.3I332 W334 V360 V378 Y381 K385 F386 S411 L412I332-V383 HydrophobicContact CG2-CG2 4.22Å; W334-V383 HydrophobicContact CB-CG1 3.85Å; W334-V383 HydrophobicContact CB-CG2 4.24Å; W334-V383 HydrophobicContact CE3-CG2 4.25Å; V360-V383 HydrophobicContact CG2-CG2 4.13Å; V378-V383 HydrophobicContact CB-CB 4.36Å; V378-V383 HydrophobicContact CG1-CB 4.33Å; V378-V383 HydrophobicContact CG2-CB 4.15Å; V378-V383 HydrophobicContact CG2-CG2 4.44Å; V378-V383 PolarHBondContact O-N 2.89Å; Y381-V383 VanDerWaalsContact C-N 3.3Å; Y381-V383 PolarHBondContact O-N 3.34Å; V383-K385 VanDerWaalsContact CG1-O 3.29Å; V383-K385 WeakPolarHBondContact CG1-O 3.5Å; V383-F386 HydrophobicContact CG1-CB 4.26Å; V383-S411 CarbonylContact O-C 3.46Å; V383-S411 WeakPolarHBondContact O-CB 3.48Å; V383-S411 PolarHBondContact O-OG 3.05Å; V383-L412 HydrophobicContact CB-CD2 4.46Å; V383-L412 HydrophobicContact CG1-CD2 4.14Å; V383-L412 WeakPolarHBondContact O-CD2 3.44Å; V383-L412 PolarHBondContact O-N 3.36Å
384T98.7Very high94.5Very high14 Ų1424 Ų249%0.08612%0.118CC..SBendtrans-103.2-27.1179.563.20000112.3D331 I332 K382 S411 K413 V414D331-T384 WeakPolarHBondContact CA-OG1 2.9Å; D331-T384 VanDerWaalsContact CB-OG1 3.27Å; D331-T384 WeakPolarHBondContact CB-OG1 3.1Å; D331-T384 VanDerWaalsContact CG-OG1 3.28Å; D331-T384 WeakPolarHBondContact OD1-CB 3.35Å; D331-T384 PolarHBondContact OD1-OG1 3.21Å; I332-T384 PolarHBondContact N-OG1 2.96Å; I332-T384 PolarHBondContact O-N 2.87Å; I332-T384 PolarHBondContact O-OG1 2.88Å; K382-T384 PolarHBondContact O-N 3.17Å; T384-S411 WeakPolarHBondContact CA-O 3.39Å; T384-K413 PolarHBondContact O-N 3.26Å; T384-V414 PolarHBondContact O-N 2.86Å
385K98.7Very high93.8Very high3 Ų326.4 Ų26.41%0.01313%0.134CC..EExtended strand (participates in β ladder)trans-127.9118.2-180-44.8-65.3176.4148.80109.4F325 D326 D331 I332 Y333 W334 V383 V414F325-K385 WeakPolarHBondContact O-CD 3.42Å; F325-K385 WeakPolarHBondContact O-CE 3.49Å; F325-K385 PolarHBondContact O-NZ 2.91Å; D326-K385 PolarHBondContact O-NZ 2.84Å; D331-K385 HydrophobicContact CB-CG 4.34Å; D331-K385 VanDerWaalsContact OD1-CE 3.24Å; D331-K385 WeakPolarHBondContact OD1-CE 2.95Å; D331-K385 WeakPolarHBondContact OD2-CE 3.16Å; D331-K385 IonicContact OD2-NZ 2.65Å; I332-K385 PolarHBondContact O-N 3.49Å; Y333-K385 HydrophobicContact CD2-CB 3.63Å; Y333-K385 HydrophobicContact CD2-CG 4.37Å; Y333-K385 HydrophobicContact CE2-CB 4.3Å; Y333-K385 HydrophobicContact CG-CB 4.5Å; W334-K385 PolarHBondContact N-O 2.88Å; V383-K385 VanDerWaalsContact CG1-O 3.29Å; V383-K385 WeakPolarHBondContact CG1-O 3.5Å; K385-V414 WeakPolarHBondContact CA-O 3.48Å; K385-V414 HydrophobicContact CD-CB 3.65Å; K385-V414 HydrophobicContact CD-CG2 3.75Å
386F98.8Very high93.4Very high2 Ų226.4 Ų26.41%0.00913%0.134CC..EExtended strand (participates in β ladder)trans-122.7122.3-176.1178.8-112.9000111.4W334 T336 Y374 W375 V383 T388 L412 V414 L415 G416 Y430W334-F386 HydrophobicContact CB-CD2 4.39Å; W334-F386 AromaticContact CD2-CD2 3.98Å; W334-F386 HydrophobicContact CD2-CD2 3.98Å; W334-F386 AromaticContact CD2-CE2 3.94Å; W334-F386 HydrophobicContact CD2-CE2 3.94Å; W334-F386 AromaticContact CE3-CD2 3.5Å; W334-F386 HydrophobicContact CE3-CD2 3.5Å; W334-F386 AromaticContact CE3-CE2 3.49Å; W334-F386 HydrophobicContact CE3-CE2 3.49Å; W334-F386 VanDerWaalsContact CE3-CE2 3.49Å; W334-F386 HydrophobicContact CG-CD2 4.37Å; W334-F386 HydrophobicContact CH2-CE2 4.27Å; W334-F386 HydrophobicContact CZ3-CD2 4.09Å; W334-F386 AromaticContact CZ3-CE2 3.67Å; W334-F386 HydrophobicContact CZ3-CE2 3.67Å; W334-F386 CarbonylContact O-C 3.44Å; W334-F386 WeakPolarHBondContact O-CA 3.33Å; T336-F386 HydrophobicContact CG2-CD2 4.4Å; T336-F386 HydrophobicContact CG2-CE2 3.41Å; T336-F386 VanDerWaalsContact CG2-CE2 3.41Å; T336-F386 HydrophobicContact CG2-CZ 3.77Å; Y374-F386 HydrophobicContact CD2-CE2 4.33Å; Y374-F386 AromaticContact CD2-CZ 3.64Å; Y374-F386 HydrophobicContact CD2-CZ 3.64Å; Y374-F386 HydrophobicContact CE2-CZ 4.12Å; Y374-F386 HydrophobicContact CG-CZ 4.22Å; W375-F386 AromaticContact CH2-CE1 3.95Å; W375-F386 HydrophobicContact CH2-CE1 3.95Å; W375-F386 HydrophobicContact CH2-CZ 4.49Å; W375-F386 HydrophobicContact CZ3-CD1 4.27Å; W375-F386 AromaticContact CZ3-CE1 3.93Å; W375-F386 HydrophobicContact CZ3-CE1 3.93Å; W375-F386 HydrophobicContact CZ3-CZ 4.39Å; V383-F386 HydrophobicContact CG1-CB 4.26Å; F386-T388 HydrophobicContact CD1-CG2 4.4Å; F386-T388 HydrophobicContact CE1-CG2 3.57Å; F386-T388 HydrophobicContact CZ-CG2 3.94Å; F386-L412 HydrophobicContact CB-CD2 3.84Å; F386-V414 PolarHBondContact N-O 2.97Å; F386-L415 HydrophobicContact CB-CD2 4.14Å; F386-L415 HydrophobicContact CD1-CD2 4.27Å; F386-L415 CarbonylContact O-C 3.58Å; F386-L415 WeakPolarHBondContact O-CA 3.47Å; F386-G416 PolarHBondContact O-N 2.89Å; F386-Y430 AromaticContact CD1-CE2 3.97Å; F386-Y430 HydrophobicContact CD1-CE2 3.97Å; F386-Y430 AromaticContact CD1-CZ 3.99Å; F386-Y430 WeakPolarHBondContact CD1-OH 3.5Å; F386-Y430 HydrophobicContact CE1-CE2 4.07Å; F386-Y430 PolarHBondContact O-OH 3.28Å
387Y98.7Very high92.8Very high0 Ų028.2 Ų28.20%014%0.141CC..EExtended strand (participates in β ladder)trans-126.1117.9-172.3-172.6-139.3000111.1F325 Y333 W334 C335 T336 T343 Y347 G416 V418 T444 W446 H453F325-Y387 HydrophobicContact CE1-CD1 4.23Å; F325-Y387 AromaticContact CE1-CD2 3.8Å; F325-Y387 HydrophobicContact CE1-CD2 3.8Å; F325-Y387 HydrophobicContact CE1-CE2 4.22Å; F325-Y387 AromaticContact CE1-CG 3.78Å; F325-Y387 HydrophobicContact CE1-CG 3.78Å; F325-Y387 HydrophobicContact CE2-CD1 4.5Å; F325-Y387 AromaticContact CZ-CD1 3.59Å; F325-Y387 HydrophobicContact CZ-CD1 3.59Å; F325-Y387 AromaticContact CZ-CD2 3.85Å; F325-Y387 HydrophobicContact CZ-CD2 3.85Å; F325-Y387 AromaticContact CZ-CE1 3.77Å; F325-Y387 HydrophobicContact CZ-CE1 3.77Å; F325-Y387 AromaticContact CZ-CE2 3.98Å; F325-Y387 HydrophobicContact CZ-CE2 3.98Å; F325-Y387 AromaticContact CZ-CG 3.62Å; F325-Y387 HydrophobicContact CZ-CG 3.62Å; F325-Y387 AromaticContact CZ-CZ 3.94Å; Y333-Y387 VanDerWaalsContact OH-CD1 3.24Å; Y333-Y387 WeakPolarHBondContact OH-CD1 3.46Å; W334-Y387 PolarHBondContact O-N 3.32Å; C335-Y387 WeakPolarHBondContact CA-O 3.42Å; C335-Y387 HydrophobicContact CB-CD1 4.02Å; C335-Y387 VanDerWaalsContact SG-CD1 3.55Å; T336-Y387 PolarHBondContact N-O 3.19Å; T336-Y387 PolarHBondContact OG1-O 3.07Å; T343-Y387 HydrophobicContact CG2-CD1 4.37Å; T343-Y387 HydrophobicContact CG2-CE1 3.86Å; Y347-Y387 HydrophobicContact CD2-CE1 4.03Å; Y347-Y387 HydrophobicContact CG-CE1 4.37Å; Y387-G416 VanDerWaalsContact CD2-C 3.46Å; Y387-V418 HydrophobicContact CD1-CG1 4.38Å; Y387-V418 HydrophobicContact CD2-CB 4.38Å; Y387-V418 HydrophobicContact CD2-CG1 4.14Å; Y387-V418 HydrophobicContact CE1-CB 4.1Å; Y387-V418 HydrophobicContact CE1-CG1 3.94Å; Y387-V418 HydrophobicContact CE1-CG2 4.27Å; Y387-V418 HydrophobicContact CE2-CB 3.5Å; Y387-V418 HydrophobicContact CE2-CG1 3.72Å; Y387-V418 HydrophobicContact CE2-CG2 4.35Å; Y387-V418 HydrophobicContact CG-CG1 4.49Å; Y387-V418 WeakPolarHBondContact OH-CB 3.19Å; Y387-V418 WeakPolarHBondContact OH-CG2 3.3Å; Y387-T444 HydrophobicContact CE2-CG2 4.24Å; Y387-T444 PolarHBondContact OH-OG1 3.27Å; Y387-W446 PolarHBondContact OH-NE1 3.46Å; Y387-W446 VanDerWaalsContact OH-NE1 3.14Å; Y387-H453 AromaticContact CZ-NE2 3.75Å; Y387-H453 PolarHBondContact OH-NE2 3.13Å
388T95.8Very high92Very high2 Ų237.2 Ų37.21%0.01218%0.181CC..EExtended strand (participates in β ladder)trans-149.8166.8-173.2-163.70000112.6T336 F386 I393 G416 S417 V418T336-T388 WeakPolarHBondContact OG1-CA 3.48Å; T336-T388 WeakPolarHBondContact OG1-CB 3.44Å; T336-T388 PolarHBondContact OG1-OG1 2.91Å; F386-T388 HydrophobicContact CD1-CG2 4.4Å; F386-T388 HydrophobicContact CE1-CG2 3.57Å; F386-T388 HydrophobicContact CZ-CG2 3.94Å; T388-I393 HydrophobicContact CG2-CD1 4.05Å; T388-I393 HydrophobicContact CG2-CG1 3.8Å; T388-G416 PolarHBondContact N-O 3.05Å; T388-S417 WeakPolarHBondContact O-CA 3.45Å; T388-V418 PolarHBondContact O-N 3.46Å
389A87Confident91.4Very high34 Ų3438.7 Ų38.728%0.28119%0.193SC..  trans-84.8145.8178.800000112.4T391 A392 I393 V418A389-T391 PolarHBondContact O-N 2.84Å; A389-T391 VanDerWaalsContact O-N 3.13Å; A389-A392 WeakPolarHBondContact O-CB 3.22Å; A389-A392 PolarHBondContact O-N 3.43Å; A389-I393 PolarHBondContact O-N 2.88Å; A389-V418 WeakPolarHBondContact CA-O 3.3Å
390P85.7Confident90.9Very high0 Ų037.4 Ų37.40%019%0.19CC..Hα-helixtrans-52.6-32.4172.9-29.936.6000114.7A392 I393 R394 S417 V418 E420 I422P390-A392 VanDerWaalsContact C-N 3.3Å; P390-A392 PolarHBondContact O-N 3.3Å; P390-I393 WeakPolarHBondContact O-CB 3.4Å; P390-I393 PolarHBondContact O-N 3.14Å; P390-I393 VanDerWaalsContact O-N 3.14Å; P390-R394 WeakPolarHBondContact O-CG 3.45Å; P390-R394 PolarHBondContact O-N 2.87Å; P390-S417 WeakPolarHBondContact CD-OG 3.34Å; P390-S417 VanDerWaalsContact CG-OG 3.24Å; P390-S417 WeakPolarHBondContact CG-OG 3.34Å; P390-V418 VanDerWaalsContact CD-O 3.26Å; P390-V418 WeakPolarHBondContact CD-O 3.47Å; P390-E420 HydrophobicContact CB-CG 3.92Å; P390-E420 WeakPolarHBondContact CB-OE1 3.35Å; P390-E420 HydrophobicContact CG-CG 3.78Å; P390-I422 HydrophobicContact CB-CB 4.28Å; P390-I422 HydrophobicContact CB-CG1 4.19Å; P390-I422 HydrophobicContact CG-CB 3.74Å; P390-I422 HydrophobicContact CG-CG1 4.08Å
391T79.2Confident90.8Very high54 Ų5435.1 Ų35.133%0.33119%0.185SC..Hα-helixtrans-56.8-42.1173.8-68.80000112.4A389 R394 T395 E420A389-T391 PolarHBondContact O-N 2.84Å; A389-T391 VanDerWaalsContact O-N 3.13Å; T391-R394 PolarHBondContact OG1-NH2 3.16Å; T391-T395 PolarHBondContact O-N 3.2Å; T391-T395 VanDerWaalsContact O-N 3.12Å; T391-T395 PolarHBondContact O-OG1 3.01Å; T391-E420 WeakPolarHBondContact CA-OE1 3.43Å; T391-E420 PolarHBondContact N-OE1 3.25Å; T391-E420 PolarHBondContact OG1-OE1 2.78Å; T391-E420 PolarHBondContact OG1-OE2 2.83Å
392A83.3Confident90.8Very high13 Ų1339.7 Ų39.711%0.10721%0.207CC..Hα-helixtrans-69-41.5175.600000110.9Y374 A389 P390 R394 T395 L396Y374-A392 HydrophobicContact CE2-CB 4.21Å; A389-A392 WeakPolarHBondContact O-CB 3.22Å; A389-A392 PolarHBondContact O-N 3.43Å; P390-A392 VanDerWaalsContact C-N 3.3Å; P390-A392 PolarHBondContact O-N 3.3Å; A392-R394 PolarHBondContact O-N 2.87Å; A392-T395 WeakPolarHBondContact O-CB 3.39Å; A392-T395 PolarHBondContact O-N 2.82Å; A392-L396 WeakPolarHBondContact O-CG 3.04Å; A392-L396 PolarHBondContact O-N 2.81Å
393I87.6Confident90.7Very high3 Ų339.5 Ų39.52%0.01521%0.205CC..Hα-helixtrans-57.4-50.4176.1-62.5173000110.5T388 A389 P390 T395 L396 I397 I422 A426 W429 Y430T388-I393 HydrophobicContact CG2-CD1 4.05Å; T388-I393 HydrophobicContact CG2-CG1 3.8Å; A389-I393 PolarHBondContact O-N 2.88Å; P390-I393 WeakPolarHBondContact O-CB 3.4Å; P390-I393 PolarHBondContact O-N 3.14Å; P390-I393 VanDerWaalsContact O-N 3.14Å; I393-T395 VanDerWaalsContact C-N 3.3Å; I393-T395 PolarHBondContact O-N 3.1Å; I393-L396 PolarHBondContact O-N 2.92Å; I393-L396 VanDerWaalsContact O-N 3.1Å; I393-I397 HydrophobicContact CG2-CD1 3.83Å; I393-I397 HydrophobicContact CG2-CG1 4.38Å; I393-I397 WeakPolarHBondContact O-CG1 3.12Å; I393-I397 PolarHBondContact O-N 2.78Å; I393-I422 HydrophobicContact CD1-CD1 3.91Å; I393-A426 HydrophobicContact CG2-CB 4.11Å; I393-W429 HydrophobicContact CG2-CE3 3.74Å; I393-W429 HydrophobicContact CG2-CZ3 3.89Å; I393-Y430 HydrophobicContact CD1-CD1 3.63Å; I393-Y430 HydrophobicContact CD1-CD2 4.16Å; I393-Y430 HydrophobicContact CD1-CE1 3.74Å; I393-Y430 HydrophobicContact CD1-CE2 4.29Å; I393-Y430 HydrophobicContact CD1-CG 3.85Å; I393-Y430 HydrophobicContact CG1-CD2 4.48Å
394R85.1Confident90.7Very high93 Ų9339.5 Ų39.535%0.35121%0.205SC..Hα-helixtrans-60.4-38.4177.9-68.7-169.1-58.6-81.70.5112.7P390 T391 A392 L396 I397 K398 E420 A426P390-R394 WeakPolarHBondContact O-CG 3.45Å; P390-R394 PolarHBondContact O-N 2.87Å; T391-R394 PolarHBondContact OG1-NH2 3.16Å; A392-R394 PolarHBondContact O-N 2.87Å; R394-L396 VanDerWaalsContact C-N 3.31Å; R394-L396 PolarHBondContact O-N 3.37Å; R394-I397 PolarHBondContact O-N 2.93Å; R394-K398 PolarHBondContact O-N 2.94Å; R394-K398 VanDerWaalsContact O-N 3.07Å; R394-E420 IonicContact CZ-OE1 3.85Å; R394-E420 IonicContact NH1-OE1 3.54Å; R394-E420 PolarHBondContact NH1-OE1 2.83Å; R394-E420 IonicContact NH2-OE1 3.97Å; R394-E420 PolarHBondContact NH2-OE1 2.91Å; R394-E420 IonicContact NH2-OE2 3.4Å; R394-A426 HydrophobicContact CG-CB 4.41Å
395T82.6Confident90.6Very high63 Ų6344.1 Ų44.139%0.38723%0.225SC..Hα-helixtrans-61.5-41.8175.6-58.80000111.3T367 T391 A392 I393 K398 A399T367-T395 HydrophobicContact CG2-CG2 3.89Å; T391-T395 PolarHBondContact O-N 3.2Å; T391-T395 VanDerWaalsContact O-N 3.12Å; T391-T395 PolarHBondContact O-OG1 3.01Å; A392-T395 WeakPolarHBondContact O-CB 3.39Å; A392-T395 PolarHBondContact O-N 2.82Å; I393-T395 VanDerWaalsContact C-N 3.3Å; I393-T395 PolarHBondContact O-N 3.1Å; T395-K398 PolarHBondContact O-N 2.83Å; T395-A399 PolarHBondContact O-N 3.46Å
396L89.8Confident90.6Very high4 Ų448.1 Ų48.12%0.02125%0.253CS..Hα-helixtrans-75.4-36.3-179.5-65.9171.7000112.6P366 P371 Y374 W375 A392 I393 R394 K398 A399 G400 W429P366-L396 HydrophobicContact CB-CD1 4.49Å; P366-L396 HydrophobicContact CB-CD2 4.14Å; P371-L396 HydrophobicContact CB-CD2 4.39Å; P371-L396 VanDerWaalsContact O-CD2 3.27Å; P371-L396 WeakPolarHBondContact O-CD2 3.37Å; Y374-L396 HydrophobicContact CD2-CD1 3.7Å; Y374-L396 HydrophobicContact CE2-CD1 4.27Å; Y374-L396 HydrophobicContact CG-CD1 4.5Å; W375-L396 HydrophobicContact CH2-CD1 4.43Å; W375-L396 HydrophobicContact CZ2-CD1 3.61Å; A392-L396 WeakPolarHBondContact O-CG 3.04Å; A392-L396 PolarHBondContact O-N 2.81Å; I393-L396 PolarHBondContact O-N 2.92Å; I393-L396 VanDerWaalsContact O-N 3.1Å; R394-L396 VanDerWaalsContact C-N 3.31Å; R394-L396 PolarHBondContact O-N 3.37Å; L396-K398 VanDerWaalsContact C-N 3.3Å; L396-K398 PolarHBondContact O-N 2.92Å; L396-A399 WeakPolarHBondContact O-CB 3.26Å; L396-A399 PolarHBondContact O-N 3.44Å; L396-A399 VanDerWaalsContact O-N 3.14Å; L396-G400 PolarHBondContact O-N 3.46Å; L396-W429 HydrophobicContact CB-CH2 4.03Å
397I86.3Confident90.6Very high57 Ų5751 Ų5129%0.29226%0.264SS..Hα-helixtrans-55.2-48.1169.4-70.6167.1000110.3I393 R394 A399 G400 A426 W429I393-I397 HydrophobicContact CG2-CD1 3.83Å; I393-I397 HydrophobicContact CG2-CG1 4.38Å; I393-I397 WeakPolarHBondContact O-CG1 3.12Å; I393-I397 PolarHBondContact O-N 2.78Å; R394-I397 PolarHBondContact O-N 2.93Å; I397-A399 PolarHBondContact O-N 2.99Å; I397-G400 PolarHBondContact O-N 3.48Å; I397-A426 HydrophobicContact CD1-CB 4.02Å; I397-W429 HydrophobicContact CD1-CB 3.85Å; I397-W429 HydrophobicContact CD1-CD2 3.9Å; I397-W429 HydrophobicContact CD1-CE3 4.02Å; I397-W429 HydrophobicContact CD1-CG 3.83Å; I397-W429 HydrophobicContact CG1-CB 4.1Å; I397-W429 HydrophobicContact CG1-CD2 3.3Å; I397-W429 HydrophobicContact CG1-CE3 3.64Å; I397-W429 HydrophobicContact CG1-CG 3.51Å; I397-W429 HydrophobicContact CG1-CH2 4.41Å; I397-W429 HydrophobicContact CG1-CZ2 4.13Å; I397-W429 HydrophobicContact CG1-CZ3 4.19Å
398K83.1Confident90.6Very high189 Ų18953.8 Ų53.882%0.82228%0.279SS*.Hα-helixtrans-61.8-31.1179.5-175.5178.4178.2179.90112.6R394 T395 L396R394-K398 PolarHBondContact O-N 2.94Å; R394-K398 VanDerWaalsContact O-N 3.07Å; T395-K398 PolarHBondContact O-N 2.83Å; L396-K398 VanDerWaalsContact C-N 3.3Å; L396-K398 PolarHBondContact O-N 2.92Å
399A84.8Confident90.7Very high31 Ų3154.8 Ų54.826%0.25628%0.282SS..Hα-helixtrans-75.1-28.418000000113.5P371 T395 L396 I397 Q402 Y403P371-A399 HydrophobicContact CB-CB 3.4Å; P371-A399 HydrophobicContact CG-CB 3.67Å; T395-A399 PolarHBondContact O-N 3.46Å; L396-A399 WeakPolarHBondContact O-CB 3.26Å; L396-A399 PolarHBondContact O-N 3.44Å; L396-A399 VanDerWaalsContact O-N 3.14Å; I397-A399 PolarHBondContact O-N 2.99Å; A399-Q402 PolarHBondContact O-NE2 3.49Å; A399-Y403 HydrophobicContact CB-CD2 4.33Å; A399-Y403 WeakPolarHBondContact O-CD2 3.43Å; A399-Y403 WeakPolarHBondContact O-CE2 3.37Å
400G88.3Confident91.2Very high16 Ų1658.3 Ų58.317%0.16530%0.301CS..  trans110.3148.1173.800000114.6L396 I397 Q402 Y403L396-G400 PolarHBondContact O-N 3.46Å; I397-G400 PolarHBondContact O-N 3.48Å; G400-Q402 PolarHBondContact O-N 3.02Å; G400-Y403 PolarHBondContact O-N 2.82Å
401D97.4Very high91.8Very high56 Ų5659.3 Ų59.330%0.29931%0.308SS..THydrogen-bonded Turntrans-63.9-26.2-171-63.5-9.8000113.7Y403 V404 Q405 W429 I433D401-Y403 PolarHBondContact O-N 3.13Å; D401-V404 WeakPolarHBondContact O-CA 3.41Å; D401-V404 WeakPolarHBondContact O-CB 3.34Å; D401-V404 PolarHBondContact O-N 3.22Å; D401-Q405 WeakPolarHBondContact O-CB 3.26Å; D401-Q405 WeakPolarHBondContact O-CG 3.35Å; D401-Q405 PolarHBondContact O-N 3.5Å; D401-W429 PolarHBondContact OD1-NE1 3.12Å; D401-I433 HydrophobicContact CB-CG2 4.27Å
402Q97.6Very high92.7Very high111 Ų11157.4 Ų57.452%0.51930%0.295SS..Hα-helixtrans-59.4-30.7-179.669.9-78.25.900112.8A399 G400 V404 C406A399-Q402 PolarHBondContact O-NE2 3.49Å; G400-Q402 PolarHBondContact O-N 3.02Å; Q402-V404 VanDerWaalsContact C-N 3.27Å; Q402-V404 PolarHBondContact O-N 2.8Å; Q402-C406 WeakPolarHBondContact O-CB 3.31Å; Q402-C406 PolarHBondContact O-N 3.35Å; Q402-C406 PolarHBondContact O-SG 3.46Å
403Y97.6Very high93.4Very high84 Ų8461.7 Ų61.733%0.32931%0.311SS..Hα-helixtrans-73-22.3176.5-71.1-73.4000112.8D370 P371 G372 W375 A399 G400 D401 C406 Y407D370-Y403 HydrophobicContact CB-CE1 4.2Å; P371-Y403 HydrophobicContact CB-CD1 4.22Å; P371-Y403 HydrophobicContact CB-CD2 3.99Å; P371-Y403 HydrophobicContact CB-CE2 4.4Å; P371-Y403 HydrophobicContact CB-CG 3.89Å; P371-Y403 HydrophobicContact CG-CD2 4.3Å; P371-Y403 HydrophobicContact CG-CE1 4.46Å; P371-Y403 HydrophobicContact CG-CE2 4.21Å; P371-Y403 HydrophobicContact CG-CG 4.46Å; G372-Y403 WeakPolarHBondContact CA-O 3.44Å; W375-Y403 VanDerWaalsContact CD1-O 3.26Å; A399-Y403 HydrophobicContact CB-CD2 4.33Å; A399-Y403 WeakPolarHBondContact O-CD2 3.43Å; A399-Y403 WeakPolarHBondContact O-CE2 3.37Å; G400-Y403 PolarHBondContact O-N 2.82Å; D401-Y403 PolarHBondContact O-N 3.13Å; Y403-C406 PolarHBondContact O-SG 3.44Å; Y403-Y407 WeakPolarHBondContact O-CD2 3.39Å
404V98.3Very high93.9Very high1 Ų161.6 Ų61.61%0.00631%0.311CS..Hα-helixtrans-87.3-50.2175.5-170.20000109.8W375 D401 Q402 C406 Y407 R409 W429 I433 V434W375-V404 VanDerWaalsContact CD1-CA 3.46Å; W375-V404 HydrophobicContact CD2-CG1 3.9Å; W375-V404 HydrophobicContact CE3-CG1 4.49Å; W375-V404 HydrophobicContact CG-CB 4.35Å; W375-V404 HydrophobicContact CG-CG1 4.06Å; W375-V404 HydrophobicContact CZ2-CG1 4.33Å; W375-V404 HydrophobicContact CZ2-CG2 4.26Å; W375-V404 VanDerWaalsContact NE1-CG2 3.31Å; D401-V404 WeakPolarHBondContact O-CA 3.41Å; D401-V404 WeakPolarHBondContact O-CB 3.34Å; D401-V404 PolarHBondContact O-N 3.22Å; Q402-V404 VanDerWaalsContact C-N 3.27Å; Q402-V404 PolarHBondContact O-N 2.8Å; V404-C406 VanDerWaalsContact C-N 3.28Å; V404-C406 PolarHBondContact O-N 2.76Å; V404-Y407 PolarHBondContact O-N 2.81Å; V404-R409 PolarHBondContact O-NH1 2.72Å; V404-W429 HydrophobicContact CG2-CH2 3.83Å; V404-W429 HydrophobicContact CG2-CZ2 3.57Å; V404-I433 HydrophobicContact CB-CG2 4.22Å; V404-I433 HydrophobicContact CG1-CG2 4.19Å; V404-V434 HydrophobicContact CG1-CG2 4Å
405Q97.8Very high94.5Very high111 Ų11157.1 Ų57.152%0.51929%0.294SS..Hα-helixtrans-69.4-20.9-170.4-70.6177.6-13.500113.8D401 Y407 I433D401-Q405 WeakPolarHBondContact O-CB 3.26Å; D401-Q405 WeakPolarHBondContact O-CG 3.35Å; D401-Q405 PolarHBondContact O-N 3.5Å; Q405-Y407 PolarHBondContact O-N 2.82Å; Q405-I433 HydrophobicContact CG-CG2 4.43Å
406C97.6Very high95.2Very high86 Ų8654.1 Ų54.158%0.58128%0.276SS*.THydrogen-bonded Turntrans-73.1-9177.1640000114.8Q402 Y403 V404Q402-C406 WeakPolarHBondContact O-CB 3.31Å; Q402-C406 PolarHBondContact O-N 3.35Å; Q402-C406 PolarHBondContact O-SG 3.46Å; Y403-C406 PolarHBondContact O-SG 3.44Å; V404-C406 VanDerWaalsContact C-N 3.28Å; V404-C406 PolarHBondContact O-N 2.76Å
407Y98.5Very high95.5Very high64 Ų6454 Ų5425%0.25128%0.275SS..SBendtrans-110.5153.8178.6-67.2-76.8000112.6G372 W375 S376 D379 Y403 V404 Q405 R409G372-Y407 WeakPolarHBondContact O-CE2 3.35Å; W375-Y407 HydrophobicContact CB-CD2 3.56Å; W375-Y407 HydrophobicContact CB-CE2 4.39Å; W375-Y407 HydrophobicContact CB-CG 3.95Å; S376-Y407 VanDerWaalsContact CB-CE1 3.49Å; D379-Y407 HydrophobicContact CB-CD1 4.27Å; Y403-Y407 WeakPolarHBondContact O-CD2 3.39Å; V404-Y407 PolarHBondContact O-N 2.81Å; Q405-Y407 PolarHBondContact O-N 2.82Å; Y407-R409 PolarHBondContact O-NH1 3.4Å
408D98.5Very high95.8Very high58 Ų5851.6 Ų51.631%0.3126%0.263SS..  trans-78.7123.2171.817327.7000111.1D379 K382 T410D379-D408 WeakPolarHBondContact CA-O 3.22Å; D379-D408 WeakPolarHBondContact CB-O 3.41Å; D379-D408 PolarHBondContact OD2-N 3Å; D379-D408 VanDerWaalsContact OD2-N 3.1Å; K382-D408 IonicContact NZ-OD2 3.7Å; K382-D408 PolarHBondContact NZ-OD2 3.46Å; D408-T410 VanDerWaalsContact OD1-CB 3.3Å; D408-T410 WeakPolarHBondContact OD1-CB 3.46Å; D408-T410 VanDerWaalsContact OD1-CG2 3.24Å; D408-T410 WeakPolarHBondContact OD1-CG2 3.34Å; D408-T410 PolarHBondContact OD1-N 2.85Å; D408-T410 PolarHBondContact OD1-OG1 3.3Å; D408-T410 PolarHBondContact OD2-OG1 3.32Å
409R97.9Very high95.6Very high22 Ų2246 Ų468%0.08326%0.258CS..  trans-120.412.4-178.4-58.6175.4-53.8-64.4-8.5112.2V378 V404 Y407 S411 L412 I433 V434 N436V378-R409 HydrophobicContact CG1-CG 4.46Å; V404-R409 PolarHBondContact O-NH1 2.72Å; Y407-R409 PolarHBondContact O-NH1 3.4Å; R409-S411 PolarHBondContact O-N 3Å; R409-L412 HydrophobicContact CB-CD1 3.97Å; R409-L412 WeakPolarHBondContact O-CB 3.5Å; R409-L412 PolarHBondContact O-N 2.85Å; R409-L412 VanDerWaalsContact O-N 3.16Å; R409-I433 PolarHBondContact NE-O 2.68Å; R409-I433 PolarHBondContact NH2-O 3.41Å; R409-V434 PolarHBondContact NE-O 3.4Å; R409-N436 PolarHBondContact NH2-OD1 3.43Å
410T97.7Very high95.3Very high109 Ų10947.6 Ų47.667%0.66926%0.261SS*.THydrogen-bonded Turntrans-66.3-18.1-174.255.20000113.7D408 L412D408-T410 VanDerWaalsContact OD1-CB 3.3Å; D408-T410 WeakPolarHBondContact OD1-CB 3.46Å; D408-T410 VanDerWaalsContact OD1-CG2 3.24Å; D408-T410 WeakPolarHBondContact OD1-CG2 3.34Å; D408-T410 PolarHBondContact OD1-N 2.85Å; D408-T410 PolarHBondContact OD1-OG1 3.3Å; D408-T410 PolarHBondContact OD2-OG1 3.32Å; T410-L412 VanDerWaalsContact C-N 3.32Å
411S98Very high95Very high21 Ų2149.8 Ų49.815%0.14727%0.272CS..THydrogen-bonded Turntrans-70.7-24174.458.80000113.7K382 V383 T384 R409K382-S411 VanDerWaalsContact C-OG 3.32Å; K382-S411 WeakPolarHBondContact CA-OG 3.24Å; V383-S411 CarbonylContact O-C 3.46Å; V383-S411 WeakPolarHBondContact O-CB 3.48Å; V383-S411 PolarHBondContact O-OG 3.05Å; T384-S411 WeakPolarHBondContact CA-O 3.39Å; R409-S411 PolarHBondContact O-N 3Å
412L98.5Very high94.3Very high13 Ų1347.3 Ų47.37%0.06826%0.259CS..  trans-64.6134.9-177.5-66.6173.2000111.3V378 V383 F386 R409 T410 L415 V434 C439V378-L412 HydrophobicContact CG1-CD1 4.01Å; V378-L412 HydrophobicContact CG1-CD2 3.96Å; V378-L412 HydrophobicContact CG1-CG 3.84Å; V378-L412 HydrophobicContact CG2-CD2 4.4Å; V383-L412 HydrophobicContact CB-CD2 4.46Å; V383-L412 HydrophobicContact CG1-CD2 4.14Å; V383-L412 WeakPolarHBondContact O-CD2 3.44Å; V383-L412 PolarHBondContact O-N 3.36Å; F386-L412 HydrophobicContact CB-CD2 3.84Å; R409-L412 HydrophobicContact CB-CD1 3.97Å; R409-L412 WeakPolarHBondContact O-CB 3.5Å; R409-L412 PolarHBondContact O-N 2.85Å; R409-L412 VanDerWaalsContact O-N 3.16Å; T410-L412 VanDerWaalsContact C-N 3.32Å; L412-L415 HydrophobicContact CD1-CD2 4.1Å; L412-L415 HydrophobicContact CD2-CD2 4.4Å; L412-V434 HydrophobicContact CD1-CG1 3.95Å; L412-C439 VanDerWaalsContact C-SG 3.54Å; L412-C439 PolarHBondContact O-SG 2.79Å; L412-C439 VanDerWaalsContact O-SG 3.32Å
413K97.5Very high93.5Very high103 Ų10344 Ų4445%0.44824%0.244SC..  trans-125.1-41.4177.7-60.4177.3-174.2170.60112I10 D331 T384 C439 S440I10-K413 WeakPolarHBondContact CD1-O 3.48Å; D331-K413 IonicContact OD1-NZ 2.7Å; T384-K413 PolarHBondContact O-N 3.26Å; K413-C439 VanDerWaalsContact O-CA 3.28Å; K413-C439 WeakPolarHBondContact O-CA 3.23Å; K413-C439 WeakPolarHBondContact O-CB 3.28Å; K413-S440 PolarHBondContact O-N 3.13Å; K413-S440 VanDerWaalsContact O-N 3.16Å
414V98.2Very high93Very high1 Ų142.2 Ų42.21%0.00624%0.243CC..EExtended strand (participates in β ladder)trans-128126.8179.5-1760000109.1T384 K385 F386 S440 V442 P459T384-V414 PolarHBondContact O-N 2.86Å; K385-V414 WeakPolarHBondContact CA-O 3.48Å; K385-V414 HydrophobicContact CD-CB 3.65Å; K385-V414 HydrophobicContact CD-CG2 3.75Å; F386-V414 PolarHBondContact N-O 2.97Å; V414-S440 WeakPolarHBondContact CA-O 3.29Å; V414-V442 HydrophobicContact CG1-CG1 4.1Å; V414-V442 HydrophobicContact CG1-CG2 4.04Å; V414-P459 HydrophobicContact CG1-CG 4Å; V414-P459 HydrophobicContact CG2-CB 3.98Å; V414-P459 HydrophobicContact CG2-CG 3.86Å
415L98.5Very high92.3Very high0 Ų046 Ų460%027%0.269CS..EExtended strand (participates in β ladder)trans-102.9145.5168.4-61.4179.3000107.7F386 L412 Y430 V434 C439 S440 I441 V442F386-L415 HydrophobicContact CB-CD2 4.14Å; F386-L415 HydrophobicContact CD1-CD2 4.27Å; F386-L415 CarbonylContact O-C 3.58Å; F386-L415 WeakPolarHBondContact O-CA 3.47Å; L412-L415 HydrophobicContact CD1-CD2 4.1Å; L412-L415 HydrophobicContact CD2-CD2 4.4Å; L415-Y430 HydrophobicContact CB-CD1 4.23Å; L415-Y430 HydrophobicContact CB-CE1 3.63Å; L415-Y430 HydrophobicContact CB-CE2 4.26Å; L415-Y430 HydrophobicContact CD1-CD1 4.26Å; L415-Y430 HydrophobicContact CD1-CD2 3.88Å; L415-Y430 HydrophobicContact CD1-CE1 4.31Å; L415-Y430 HydrophobicContact CD1-CE2 3.9Å; L415-Y430 HydrophobicContact CD1-CG 4.05Å; L415-Y430 VanDerWaalsContact CD1-O 3.22Å; L415-Y430 WeakPolarHBondContact CD1-O 3.43Å; L415-Y430 HydrophobicContact CD2-CE2 3.92Å; L415-Y430 HydrophobicContact CG-CE1 4.44Å; L415-Y430 HydrophobicContact CG-CE2 4.25Å; L415-V434 HydrophobicContact CD1-CB 4.44Å; L415-V434 HydrophobicContact CD1-CG1 4.26Å; L415-V434 HydrophobicContact CD2-CG1 4.04Å; L415-C439 HydrophobicContact CD1-CB 4.02Å; L415-C439 HydrophobicContact CG-CB 3.81Å; L415-S440 PolarHBondContact N-O 2.83Å; L415-I441 HydrophobicContact CB-CG1 4.14Å; L415-I441 HydrophobicContact CD1-CD1 4.48Å; L415-I441 HydrophobicContact CD1-CG1 4.39Å; L415-I441 CarbonylContact O-C 3.6Å; L415-I441 VanDerWaalsContact O-CA 3.23Å; L415-I441 WeakPolarHBondContact O-CA 3.43Å; L415-V442 PolarHBondContact O-N 2.73Å
416G98.1Very high91.7Very high0 Ų040.7 Ų40.70%024%0.244CC..EExtended strand (participates in β ladder)trans-132.2153.2173.500000112.4F386 Y387 T388 Y430 V442F386-G416 PolarHBondContact O-N 2.89Å; Y387-G416 VanDerWaalsContact CD2-C 3.46Å; T388-G416 PolarHBondContact N-O 3.05Å; G416-Y430 PolarHBondContact O-OH 2.95Å; G416-V442 CarbonylContact C-O 3.5Å; G416-V442 WeakPolarHBondContact CA-O 3.12Å
417S95Very high91.5Very high0 Ų036.8 Ų36.80%022%0.217CC..EExtended strand (participates in β ladder)trans-124.5140.9178.5-155.20000111.5T388 P390 V442 T444T388-S417 WeakPolarHBondContact O-CA 3.45Å; P390-S417 WeakPolarHBondContact CD-OG 3.34Å; P390-S417 VanDerWaalsContact CG-OG 3.24Å; P390-S417 WeakPolarHBondContact CG-OG 3.34Å; S417-V442 PolarHBondContact N-O 3.27Å; S417-T444 PolarHBondContact O-N 3.14Å; S417-T444 PolarHBondContact O-OG1 3.28Å
418V92.6Very high91.3Very high8 Ų836.9 Ų36.95%0.04822%0.22CC..EExtended strand (participates in β ladder)trans-154.1154.6-173.159.30000114.9T343 Y387 T388 A389 P390 E420 W446T343-V418 HydrophobicContact CG2-CG1 4.08Å; T343-V418 HydrophobicContact CG2-CG2 4.12Å; Y387-V418 HydrophobicContact CD1-CG1 4.38Å; Y387-V418 HydrophobicContact CD2-CB 4.38Å; Y387-V418 HydrophobicContact CD2-CG1 4.14Å; Y387-V418 HydrophobicContact CE1-CB 4.1Å; Y387-V418 HydrophobicContact CE1-CG1 3.94Å; Y387-V418 HydrophobicContact CE1-CG2 4.27Å; Y387-V418 HydrophobicContact CE2-CB 3.5Å; Y387-V418 HydrophobicContact CE2-CG1 3.72Å; Y387-V418 HydrophobicContact CE2-CG2 4.35Å; Y387-V418 HydrophobicContact CG-CG1 4.49Å; Y387-V418 WeakPolarHBondContact OH-CB 3.19Å; Y387-V418 WeakPolarHBondContact OH-CG2 3.3Å; T388-V418 PolarHBondContact O-N 3.46Å; A389-V418 WeakPolarHBondContact CA-O 3.3Å; P390-V418 VanDerWaalsContact CD-O 3.26Å; P390-V418 WeakPolarHBondContact CD-O 3.47Å; V418-E420 VanDerWaalsContact C-N 3.26Å; V418-E420 PolarHBondContact O-N 2.91Å; V418-W446 HydrophobicContact CG2-CZ2 4.28Å
419G79.6Confident91.2Very high70 Ų7035.3 Ų35.372%0.72221%0.21SC*.SBendtrans91.2-21.1163.600000113.7
420E79.1Confident91.1Very high65 Ų6534.3 Ų34.330%0.30421%0.206SC..SBendtrans-155.2157.1171.857.7-178.8-169.800109.9P390 T391 R394 V418 I422P390-E420 HydrophobicContact CB-CG 3.92Å; P390-E420 WeakPolarHBondContact CB-OE1 3.35Å; P390-E420 HydrophobicContact CG-CG 3.78Å; T391-E420 WeakPolarHBondContact CA-OE1 3.43Å; T391-E420 PolarHBondContact N-OE1 3.25Å; T391-E420 PolarHBondContact OG1-OE1 2.78Å; T391-E420 PolarHBondContact OG1-OE2 2.83Å; R394-E420 IonicContact CZ-OE1 3.85Å; R394-E420 IonicContact NH1-OE1 3.54Å; R394-E420 PolarHBondContact NH1-OE1 2.83Å; R394-E420 IonicContact NH2-OE1 3.97Å; R394-E420 PolarHBondContact NH2-OE1 2.91Å; R394-E420 IonicContact NH2-OE2 3.4Å; V418-E420 VanDerWaalsContact C-N 3.26Å; V418-E420 PolarHBondContact O-N 2.91Å; E420-I422 PolarHBondContact O-N 3.37Å
421P81.5Confident91.1Very high62 Ų6230.9 Ų30.940%0.40318%0.181SC..PPolyproline II helixtrans-57.6132.9172-24.634.9000111.6I551P421-I551 HydrophobicContact CG-CB 4.24Å; P421-I551 HydrophobicContact CG-CG2 3.99Å
422I82.2Confident91Very high5 Ų534 Ų343%0.02620%0.196CC..PPolyproline II helixtrans-85.7130.6172.2-167.5169.8000109.9P390 I393 E420 A426 W427 D443 G467P390-I422 HydrophobicContact CB-CB 4.28Å; P390-I422 HydrophobicContact CB-CG1 4.19Å; P390-I422 HydrophobicContact CG-CB 3.74Å; P390-I422 HydrophobicContact CG-CG1 4.08Å; I393-I422 HydrophobicContact CD1-CD1 3.91Å; E420-I422 PolarHBondContact O-N 3.37Å; I422-A426 HydrophobicContact CD1-CB 4.33Å; I422-A426 HydrophobicContact CG1-CB 3.94Å; I422-W427 HydrophobicContact CD1-CB 4.01Å; I422-W427 HydrophobicContact CG1-CB 4.17Å; I422-W427 HydrophobicContact CG2-CB 4.3Å; I422-D443 WeakPolarHBondContact CG2-OD2 3.25Å; I422-G467 WeakPolarHBondContact O-CA 3.15Å
423N81.6Confident91Very high40 Ų4035 Ų3521%0.21420%0.201CC..PPolyproline II helixtrans-77161.3174.27034.6000111.1S425 A426 W427N423-S425 VanDerWaalsContact C-N 3.35Å; N423-S425 PolarHBondContact O-N 2.96Å; N423-S425 PolarHBondContact OD1-N 2.83Å; N423-S425 PolarHBondContact OD1-OG 3.14Å; N423-S425 VanDerWaalsContact OD1-OG 3.05Å; N423-A426 PolarHBondContact O-N 3.13Å; N423-A426 WeakPolarHBondContact OD1-CB 3.47Å; N423-A426 PolarHBondContact OD1-N 3.26Å; N423-W427 WeakPolarHBondContact O-CB 3.5Å; N423-W427 PolarHBondContact O-N 3.3Å
424V86Confident91Very high48 Ų4830 Ų3029%0.29118%0.18SC..Hα-helixtrans-57.8-44.7-175176.90000112.1M1 W427 E428 P466M1-V424 HydrophobicContact CE-CG2 3.81Å; M1-V424 HydrophobicContact SD-CG2 4.45Å; V424-W427 WeakPolarHBondContact O-CB 3.48Å; V424-W427 PolarHBondContact O-N 3Å; V424-E428 HydrophobicContact CG1-CG 4.26Å; V424-E428 WeakPolarHBondContact O-CB 3.5Å; V424-E428 WeakPolarHBondContact O-CG 3.14Å; V424-E428 PolarHBondContact O-N 3.46Å; V424-P466 HydrophobicContact CB-CB 4.38Å; V424-P466 HydrophobicContact CG1-CB 3.97Å; V424-P466 HydrophobicContact CG2-CB 4.31Å
425S84.1Confident91Very high79 Ų7930.1 Ų30.155%0.55218%0.18SC*.Hα-helixtrans-67.6-39.9-176.956.70000112.6N423 E428 W429N423-S425 VanDerWaalsContact C-N 3.35Å; N423-S425 PolarHBondContact O-N 2.96Å; N423-S425 PolarHBondContact OD1-N 2.83Å; N423-S425 PolarHBondContact OD1-OG 3.14Å; N423-S425 VanDerWaalsContact OD1-OG 3.05Å; S425-E428 PolarHBondContact O-N 3.49Å; S425-W429 WeakPolarHBondContact O-CB 3.36Å; S425-W429 PolarHBondContact O-N 2.83Å
426A85.7Confident90.9Very high1 Ų133.4 Ų33.41%0.00820%0.198CC..Hα-helixtrans-67.3-38.7174.300000111.5I393 R394 I397 I422 N423 Y430I393-A426 HydrophobicContact CG2-CB 4.11Å; R394-A426 HydrophobicContact CG-CB 4.41Å; I397-A426 HydrophobicContact CD1-CB 4.02Å; I422-A426 HydrophobicContact CD1-CB 4.33Å; I422-A426 HydrophobicContact CG1-CB 3.94Å; N423-A426 PolarHBondContact O-N 3.13Å; N423-A426 WeakPolarHBondContact OD1-CB 3.47Å; N423-A426 PolarHBondContact OD1-N 3.26Å; A426-Y430 VanDerWaalsContact O-CB 3.26Å; A426-Y430 WeakPolarHBondContact O-CB 3.23Å; A426-Y430 PolarHBondContact O-N 3.35Å
427W92.7Very high90.7Very high4 Ų434.6 Ų34.62%0.01521%0.211CC..Hα-helixtrans-62.3-48174.6-172.3103.1000111.2V4 I422 N423 V424 W429 Y430 Y431 I441 M464 P466V4-W427 HydrophobicContact CB-CH2 4.18Å; V4-W427 HydrophobicContact CG2-CH2 3.77Å; V4-W427 HydrophobicContact CG2-CZ3 4.21Å; I422-W427 HydrophobicContact CD1-CB 4.01Å; I422-W427 HydrophobicContact CG1-CB 4.17Å; I422-W427 HydrophobicContact CG2-CB 4.3Å; N423-W427 WeakPolarHBondContact O-CB 3.5Å; N423-W427 PolarHBondContact O-N 3.3Å; V424-W427 WeakPolarHBondContact O-CB 3.48Å; V424-W427 PolarHBondContact O-N 3Å; W427-W429 PolarHBondContact O-N 3.22Å; W427-Y430 PolarHBondContact O-N 3.47Å; W427-Y431 HydrophobicContact CH2-CD1 4.46Å; W427-Y431 HydrophobicContact CH2-CD2 4.11Å; W427-Y431 AromaticContact CH2-CG 3.95Å; W427-Y431 HydrophobicContact CH2-CG 3.95Å; W427-Y431 HydrophobicContact CZ3-CD1 4.25Å; W427-Y431 AromaticContact CZ3-CG 3.95Å; W427-Y431 HydrophobicContact CZ3-CG 3.95Å; W427-Y431 WeakPolarHBondContact O-CB 3.3Å; W427-Y431 PolarHBondContact O-N 3.02Å; W427-I441 HydrophobicContact CD2-CD1 4.07Å; W427-I441 HydrophobicContact CG-CD1 4.4Å; W427-I441 HydrophobicContact CH2-CD1 4.49Å; W427-I441 HydrophobicContact CZ2-CB 4.1Å; W427-I441 HydrophobicContact CZ2-CD1 3.94Å; W427-I441 HydrophobicContact CZ2-CG1 4.17Å; W427-M464 HydrophobicContact CH2-CB 4.48Å; W427-M464 HydrophobicContact CZ2-CB 3.88Å; W427-M464 HydrophobicContact CZ2-SD 4.4Å; W427-P466 HydrophobicContact CB-CB 4.16Å; W427-P466 HydrophobicContact CD2-CB 3.7Å; W427-P466 HydrophobicContact CD2-CG 3.99Å; W427-P466 HydrophobicContact CE3-CB 3.65Å; W427-P466 HydrophobicContact CE3-CG 3.54Å; W427-P466 HydrophobicContact CG-CB 3.91Å; W427-P466 HydrophobicContact CH2-CG 4.39Å; W427-P466 HydrophobicContact CZ3-CB 4.38Å; W427-P466 HydrophobicContact CZ3-CG 3.78Å
428E94.9Very high90.6Very high66 Ų6642 Ų4231%0.30824%0.243SC..Hα-helixtrans-63.9-40.9-179.9-75174.3166.800111.6V424 S425 Y431 N432V424-E428 HydrophobicContact CG1-CG 4.26Å; V424-E428 WeakPolarHBondContact O-CB 3.5Å; V424-E428 WeakPolarHBondContact O-CG 3.14Å; V424-E428 PolarHBondContact O-N 3.46Å; S425-E428 PolarHBondContact O-N 3.49Å; E428-Y431 PolarHBondContact O-N 2.95Å; E428-N432 VanDerWaalsContact O-CB 3.25Å; E428-N432 WeakPolarHBondContact O-CB 3.18Å; E428-N432 VanDerWaalsContact O-CG 3.31Å; E428-N432 PolarHBondContact O-N 3.32Å; E428-N432 PolarHBondContact O-ND2 3.4Å
429W95.3Very high90.8Very high24 Ų2441.9 Ų41.99%0.09124%0.242CC..Hα-helixtrans-62.3-44.3172.8-179.993.3000111.8W375 I393 L396 I397 D401 V404 S425 W427 Y431 N432 I433 V434W375-W429 AromaticContact CZ2-CH2 3.97Å; W375-W429 HydrophobicContact CZ2-CH2 3.97Å; W375-W429 HydrophobicContact CZ2-CZ3 4.44Å; I393-W429 HydrophobicContact CG2-CE3 3.74Å; I393-W429 HydrophobicContact CG2-CZ3 3.89Å; L396-W429 HydrophobicContact CB-CH2 4.03Å; I397-W429 HydrophobicContact CD1-CB 3.85Å; I397-W429 HydrophobicContact CD1-CD2 3.9Å; I397-W429 HydrophobicContact CD1-CE3 4.02Å; I397-W429 HydrophobicContact CD1-CG 3.83Å; I397-W429 HydrophobicContact CG1-CB 4.1Å; I397-W429 HydrophobicContact CG1-CD2 3.3Å; I397-W429 HydrophobicContact CG1-CE3 3.64Å; I397-W429 HydrophobicContact CG1-CG 3.51Å; I397-W429 HydrophobicContact CG1-CH2 4.41Å; I397-W429 HydrophobicContact CG1-CZ2 4.13Å; I397-W429 HydrophobicContact CG1-CZ3 4.19Å; D401-W429 PolarHBondContact OD1-NE1 3.12Å; V404-W429 HydrophobicContact CG2-CH2 3.83Å; V404-W429 HydrophobicContact CG2-CZ2 3.57Å; S425-W429 WeakPolarHBondContact O-CB 3.36Å; S425-W429 PolarHBondContact O-N 2.83Å; W427-W429 PolarHBondContact O-N 3.22Å; W429-Y431 VanDerWaalsContact C-N 3.32Å; W429-Y431 PolarHBondContact O-N 3.19Å; W429-N432 PolarHBondContact O-N 3.07Å; W429-I433 HydrophobicContact CD2-CB 4.28Å; W429-I433 HydrophobicContact CG-CB 4.32Å; W429-I433 HydrophobicContact CG-CG1 4.06Å; W429-I433 HydrophobicContact CZ2-CG2 4.25Å; W429-I433 WeakPolarHBondContact O-CA 3.43Å; W429-I433 VanDerWaalsContact O-CB 3.31Å; W429-I433 WeakPolarHBondContact O-CB 3.32Å; W429-I433 PolarHBondContact O-N 3.22Å; W429-V434 HydrophobicContact CE3-CG2 3.99Å; W429-V434 HydrophobicContact CH2-CG2 3.56Å; W429-V434 HydrophobicContact CZ2-CG2 4.34Å; W429-V434 HydrophobicContact CZ3-CG2 3.35Å
430Y97.2Very high91.7Very high1 Ų138.6 Ų38.60%0.00421%0.208CC..Iπ-helixtrans-64.1-39.6-179.6-166.1-148.9000111.3F386 I393 L415 G416 A426 W427 V434 G435 I441F386-Y430 AromaticContact CD1-CE2 3.97Å; F386-Y430 HydrophobicContact CD1-CE2 3.97Å; F386-Y430 AromaticContact CD1-CZ 3.99Å; F386-Y430 WeakPolarHBondContact CD1-OH 3.5Å; F386-Y430 HydrophobicContact CE1-CE2 4.07Å; F386-Y430 PolarHBondContact O-OH 3.28Å; I393-Y430 HydrophobicContact CD1-CD1 3.63Å; I393-Y430 HydrophobicContact CD1-CD2 4.16Å; I393-Y430 HydrophobicContact CD1-CE1 3.74Å; I393-Y430 HydrophobicContact CD1-CE2 4.29Å; I393-Y430 HydrophobicContact CD1-CG 3.85Å; I393-Y430 HydrophobicContact CG1-CD2 4.48Å; L415-Y430 HydrophobicContact CB-CD1 4.23Å; L415-Y430 HydrophobicContact CB-CE1 3.63Å; L415-Y430 HydrophobicContact CB-CE2 4.26Å; L415-Y430 HydrophobicContact CD1-CD1 4.26Å; L415-Y430 HydrophobicContact CD1-CD2 3.88Å; L415-Y430 HydrophobicContact CD1-CE1 4.31Å; L415-Y430 HydrophobicContact CD1-CE2 3.9Å; L415-Y430 HydrophobicContact CD1-CG 4.05Å; L415-Y430 VanDerWaalsContact CD1-O 3.22Å; L415-Y430 WeakPolarHBondContact CD1-O 3.43Å; L415-Y430 HydrophobicContact CD2-CE2 3.92Å; L415-Y430 HydrophobicContact CG-CE1 4.44Å; L415-Y430 HydrophobicContact CG-CE2 4.25Å; G416-Y430 PolarHBondContact O-OH 2.95Å; A426-Y430 VanDerWaalsContact O-CB 3.26Å; A426-Y430 WeakPolarHBondContact O-CB 3.23Å; A426-Y430 PolarHBondContact O-N 3.35Å; W427-Y430 PolarHBondContact O-N 3.47Å; Y430-V434 HydrophobicContact CD2-CB 3.81Å; Y430-V434 HydrophobicContact CD2-CG1 4.05Å; Y430-V434 HydrophobicContact CD2-CG2 3.9Å; Y430-V434 HydrophobicContact CE2-CB 4.26Å; Y430-V434 HydrophobicContact CE2-CG1 3.97Å; Y430-V434 HydrophobicContact CE2-CG2 4.45Å; Y430-V434 WeakPolarHBondContact O-CB 3.27Å; Y430-G435 PolarHBondContact O-N 3.06Å; Y430-I441 HydrophobicContact CD1-CD1 3.94Å; Y430-I441 HydrophobicContact CD1-CG2 4.43Å; Y430-I441 HydrophobicContact CG-CD1 4.35Å
431Y97Very high92.5Very high38 Ų3835.6 Ų35.615%0.14919%0.194CC..Iπ-helixtrans-67.6-52.7174.8-178.7-108.7000112.3V4 W427 E428 W429 G435 N436 G437 C439 I441 M464V4-Y431 HydrophobicContact CG1-CE1 4.3Å; V4-Y431 HydrophobicContact CG1-CE2 3.84Å; V4-Y431 VanDerWaalsContact CG1-OH 3.29Å; V4-Y431 WeakPolarHBondContact CG1-OH 3.49Å; V4-Y431 HydrophobicContact CG2-CE1 4.28Å; W427-Y431 HydrophobicContact CH2-CD1 4.46Å; W427-Y431 HydrophobicContact CH2-CD2 4.11Å; W427-Y431 AromaticContact CH2-CG 3.95Å; W427-Y431 HydrophobicContact CH2-CG 3.95Å; W427-Y431 HydrophobicContact CZ3-CD1 4.25Å; W427-Y431 AromaticContact CZ3-CG 3.95Å; W427-Y431 HydrophobicContact CZ3-CG 3.95Å; W427-Y431 WeakPolarHBondContact O-CB 3.3Å; W427-Y431 PolarHBondContact O-N 3.02Å; E428-Y431 PolarHBondContact O-N 2.95Å; W429-Y431 VanDerWaalsContact C-N 3.32Å; W429-Y431 PolarHBondContact O-N 3.19Å; Y431-G435 CarbonylContact O-C 3.43Å; Y431-G435 VanDerWaalsContact O-C 3.28Å; Y431-G435 VanDerWaalsContact O-CA 3.3Å; Y431-G435 WeakPolarHBondContact O-CA 3.48Å; Y431-G435 PolarHBondContact O-N 3.02Å; Y431-N436 PolarHBondContact O-N 2.95Å; Y431-G437 PolarHBondContact O-N 2.94Å; Y431-G437 PolarHBondContact OH-O 3.23Å; Y431-C439 WeakPolarHBondContact CD2-O 3.43Å; Y431-C439 VanDerWaalsContact CE2-O 3.24Å; Y431-C439 WeakPolarHBondContact CE2-O 3.48Å; Y431-I441 HydrophobicContact CD2-CD1 4.37Å; Y431-I441 HydrophobicContact CD2-CG1 4.39Å; Y431-M464 HydrophobicContact CE2-CE 4.25Å
432N96.8Very high93.3Very high86 Ų8632.6 Ų32.646%0.4618%0.175SC..Iπ-helixtrans-79-46.5-170-67.9-47.6000113.1E428 W429 N436E428-N432 VanDerWaalsContact O-CB 3.25Å; E428-N432 WeakPolarHBondContact O-CB 3.18Å; E428-N432 VanDerWaalsContact O-CG 3.31Å; E428-N432 PolarHBondContact O-N 3.32Å; E428-N432 PolarHBondContact O-ND2 3.4Å; W429-N432 PolarHBondContact O-N 3.07Å; N432-N436 VanDerWaalsContact O-CA 3.31Å; N432-N436 WeakPolarHBondContact O-CA 3.41Å; N432-N436 PolarHBondContact O-N 3.37Å
433I97.8Very high93.9Very high33 Ų3332.9 Ų32.917%0.16918%0.176CC..Iπ-helixtrans-86.6-49.3-173.1-55.3-56.5000111.2D401 V404 Q405 R409 W429D401-I433 HydrophobicContact CB-CG2 4.27Å; V404-I433 HydrophobicContact CB-CG2 4.22Å; V404-I433 HydrophobicContact CG1-CG2 4.19Å; Q405-I433 HydrophobicContact CG-CG2 4.43Å; R409-I433 PolarHBondContact NE-O 2.68Å; R409-I433 PolarHBondContact NH2-O 3.41Å; W429-I433 HydrophobicContact CD2-CB 4.28Å; W429-I433 HydrophobicContact CG-CB 4.32Å; W429-I433 HydrophobicContact CG-CG1 4.06Å; W429-I433 HydrophobicContact CZ2-CG2 4.25Å; W429-I433 WeakPolarHBondContact O-CA 3.43Å; W429-I433 VanDerWaalsContact O-CB 3.31Å; W429-I433 WeakPolarHBondContact O-CB 3.32Å; W429-I433 PolarHBondContact O-N 3.22Å
434V98.2Very high94.6Very high0 Ų031.3 Ų31.30%017%0.168CC..Iπ-helixtrans-77.9-53.5-179.6177.90000110.3W375 V404 R409 L412 L415 W429 Y430 N436W375-V434 HydrophobicContact CE3-CG1 4.21Å; W375-V434 HydrophobicContact CH2-CB 4.16Å; W375-V434 HydrophobicContact CH2-CG1 3.59Å; W375-V434 HydrophobicContact CH2-CG2 3.42Å; W375-V434 VanDerWaalsContact CH2-CG2 3.42Å; W375-V434 HydrophobicContact CZ2-CG2 3.73Å; W375-V434 HydrophobicContact CZ3-CB 4.35Å; W375-V434 HydrophobicContact CZ3-CG1 3.37Å; W375-V434 HydrophobicContact CZ3-CG2 4.02Å; V404-V434 HydrophobicContact CG1-CG2 4Å; R409-V434 PolarHBondContact NE-O 3.4Å; L412-V434 HydrophobicContact CD1-CG1 3.95Å; L415-V434 HydrophobicContact CD1-CB 4.44Å; L415-V434 HydrophobicContact CD1-CG1 4.26Å; L415-V434 HydrophobicContact CD2-CG1 4.04Å; W429-V434 HydrophobicContact CE3-CG2 3.99Å; W429-V434 HydrophobicContact CH2-CG2 3.56Å; W429-V434 HydrophobicContact CZ2-CG2 4.34Å; W429-V434 HydrophobicContact CZ3-CG2 3.35Å; Y430-V434 HydrophobicContact CD2-CB 3.81Å; Y430-V434 HydrophobicContact CD2-CG1 4.05Å; Y430-V434 HydrophobicContact CD2-CG2 3.9Å; Y430-V434 HydrophobicContact CE2-CB 4.26Å; Y430-V434 HydrophobicContact CE2-CG1 3.97Å; Y430-V434 HydrophobicContact CE2-CG2 4.45Å; Y430-V434 WeakPolarHBondContact O-CB 3.27Å; V434-N436 VanDerWaalsContact C-N 3.3Å; V434-N436 PolarHBondContact O-N 3.14Å
435G97.4Very high95.1Very high2 Ų229.8 Ų29.82%0.02116%0.157CC..SBendtrans-81.20.9-175.800000115.9Y430 Y431 G437 K438 C439Y430-G435 PolarHBondContact O-N 3.06Å; Y431-G435 CarbonylContact O-C 3.43Å; Y431-G435 VanDerWaalsContact O-C 3.28Å; Y431-G435 VanDerWaalsContact O-CA 3.3Å; Y431-G435 WeakPolarHBondContact O-CA 3.48Å; Y431-G435 PolarHBondContact O-N 3.02Å; G435-G437 PolarHBondContact O-N 3.24Å; G435-G437 VanDerWaalsContact O-N 3.1Å; G435-K438 PolarHBondContact O-N 3.38Å; G435-C439 VanDerWaalsContact CA-SG 3.56Å; G435-C439 PolarHBondContact O-N 3.37Å
436N95.6Very high95.7Very high69 Ų6926.9 Ų26.937%0.36913%0.134SC..THydrogen-bonded Turntrans51.627.4-175.1-61.3-44000114.1R409 Y431 N432 V434 K438R409-N436 PolarHBondContact NH2-OD1 3.43Å; Y431-N436 PolarHBondContact O-N 2.95Å; N432-N436 VanDerWaalsContact O-CA 3.31Å; N432-N436 WeakPolarHBondContact O-CA 3.41Å; N432-N436 PolarHBondContact O-N 3.37Å; V434-N436 VanDerWaalsContact C-N 3.3Å; V434-N436 PolarHBondContact O-N 3.14Å; N436-K438 PolarHBondContact O-N 3.2Å
437G94.4Very high96.1Very high26 Ų2628 Ų2827%0.26814%0.14SC..THydrogen-bonded Turntrans62.223.8-174.400000114.3Y431 G435Y431-G437 PolarHBondContact O-N 2.94Å; Y431-G437 PolarHBondContact OH-O 3.23Å; G435-G437 PolarHBondContact O-N 3.24Å; G435-G437 VanDerWaalsContact O-N 3.1Å
438K93.9Very high96.1Very high156 Ų15629 Ų2968%0.67815%0.146SC*.THydrogen-bonded Turntrans-121.5-26.1-177.4-68.5178.6-177.5-178.80113.9I10 G435 N436I10-K438 WeakPolarHBondContact CD1-O 3.38Å; G435-K438 PolarHBondContact O-N 3.38Å; N436-K438 PolarHBondContact O-N 3.2Å
439C96.6Very high96.2Very high4 Ų426.6 Ų26.63%0.02714%0.135CC..SBendtrans-78.6142.5-177.7-62.30000111.7L412 K413 L415 Y431 G435L412-C439 VanDerWaalsContact C-SG 3.54Å; L412-C439 PolarHBondContact O-SG 2.79Å; L412-C439 VanDerWaalsContact O-SG 3.32Å; K413-C439 VanDerWaalsContact O-CA 3.28Å; K413-C439 WeakPolarHBondContact O-CA 3.23Å; K413-C439 WeakPolarHBondContact O-CB 3.28Å; L415-C439 HydrophobicContact CD1-CB 4.02Å; L415-C439 HydrophobicContact CG-CB 3.81Å; Y431-C439 WeakPolarHBondContact CD2-O 3.43Å; Y431-C439 VanDerWaalsContact CE2-O 3.24Å; Y431-C439 WeakPolarHBondContact CE2-O 3.48Å; G435-C439 VanDerWaalsContact CA-SG 3.56Å; G435-C439 PolarHBondContact O-N 3.37Å
440S96.8Very high96.3Very high1 Ų125.5 Ų25.51%0.00713%0.13CC..EExtended strand (participates in β ladder)trans-74.4142.2162.4-65.20000109.7I10 K413 V414 L415 P459I10-S440 VanDerWaalsContact CD1-OG 3.31Å; I10-S440 WeakPolarHBondContact CD1-OG 3.5Å; K413-S440 PolarHBondContact O-N 3.13Å; K413-S440 VanDerWaalsContact O-N 3.16Å; V414-S440 WeakPolarHBondContact CA-O 3.29Å; L415-S440 PolarHBondContact N-O 2.83Å; S440-P459 PolarHBondContact OG-O 3.01Å
441I97.1Very high96.4Very high2 Ų225.4 Ų25.41%0.0113%0.13CC..EExtended strand (participates in β ladder)trans-105.4120.6172.4-55.4-167.9000109.6L415 W427 Y430 Y431 S457 M464L415-I441 HydrophobicContact CB-CG1 4.14Å; L415-I441 HydrophobicContact CD1-CD1 4.48Å; L415-I441 HydrophobicContact CD1-CG1 4.39Å; L415-I441 CarbonylContact O-C 3.6Å; L415-I441 VanDerWaalsContact O-CA 3.23Å; L415-I441 WeakPolarHBondContact O-CA 3.43Å; W427-I441 HydrophobicContact CD2-CD1 4.07Å; W427-I441 HydrophobicContact CG-CD1 4.4Å; W427-I441 HydrophobicContact CH2-CD1 4.49Å; W427-I441 HydrophobicContact CZ2-CB 4.1Å; W427-I441 HydrophobicContact CZ2-CD1 3.94Å; W427-I441 HydrophobicContact CZ2-CG1 4.17Å; Y430-I441 HydrophobicContact CD1-CD1 3.94Å; Y430-I441 HydrophobicContact CD1-CG2 4.43Å; Y430-I441 HydrophobicContact CG-CD1 4.35Å; Y431-I441 HydrophobicContact CD2-CD1 4.37Å; Y431-I441 HydrophobicContact CD2-CG1 4.39Å; I441-S457 PolarHBondContact O-OG 3.06Å; I441-S457 VanDerWaalsContact O-OG 3.06Å; I441-M464 HydrophobicContact CB-SD 4.22Å; I441-M464 PolarHBondContact N-SD 3.29Å
442V97.4Very high96.4Very high0 Ų023.6 Ų23.60%012%0.123CC..EExtended strand (participates in β ladder)trans-96.5103.9169.4-60.60000110.7T324 F325 V414 L415 G416 S417 T444 S457 P459T324-V442 HydrophobicContact CG2-CB 4.02Å; T324-V442 HydrophobicContact CG2-CG1 4.38Å; T324-V442 HydrophobicContact CG2-CG2 3.83Å; T324-V442 WeakPolarHBondContact O-CG1 3.34Å; F325-V442 HydrophobicContact CD1-CG2 4.12Å; F325-V442 HydrophobicContact CE1-CG2 3.93Å; V414-V442 HydrophobicContact CG1-CG1 4.1Å; V414-V442 HydrophobicContact CG1-CG2 4.04Å; L415-V442 PolarHBondContact O-N 2.73Å; G416-V442 CarbonylContact C-O 3.5Å; G416-V442 WeakPolarHBondContact CA-O 3.12Å; S417-V442 PolarHBondContact N-O 3.27Å; V442-T444 HydrophobicContact CB-CG2 4.49Å; V442-T444 HydrophobicContact CG2-CG2 4.46Å; V442-S457 WeakPolarHBondContact CA-OG 3.35Å; V442-S457 WeakPolarHBondContact CG1-O 3.42Å; V442-P459 HydrophobicContact CG1-CG 3.79Å
443D94.4Very high96.5Very high10 Ų1019.5 Ų19.55%0.05310%0.101CC..EExtended strand (participates in β ladder)trans-89.6117.1173.9-169.66.8000109I422I422-D443 WeakPolarHBondContact CG2-OD2 3.25Å
444T97.4Very high96.6Very high7 Ų718 Ų184%0.0439%0.093CC..EExtended strand (participates in β ladder)trans-114.8127.4-165.861.30000111.7T324 Y387 S417 V442 L455T324-T444 HydrophobicContact CG2-CG2 3.96Å; Y387-T444 HydrophobicContact CE2-CG2 4.24Å; Y387-T444 PolarHBondContact OH-OG1 3.27Å; S417-T444 PolarHBondContact O-N 3.14Å; S417-T444 PolarHBondContact O-OG1 3.28Å; V442-T444 HydrophobicContact CB-CG2 4.49Å; V442-T444 HydrophobicContact CG2-CG2 4.46Å; T444-L455 WeakPolarHBondContact CA-O 3.37Å
445F96.6Very high96.6Very high16 Ų1618 Ų187%0.079%0.093CC..BIsolated β-bridgetrans-105.7127.3168.1174.5-95.2000110.6Q447 M454 L455 A469 L503 F505 A537 D539 I551F445-Q447 HydrophobicContact CZ-CG 4.34Å; F445-M454 HydrophobicContact CD1-CB 4.18Å; F445-M454 WeakPolarHBondContact O-CB 3.45Å; F445-M454 PolarHBondContact O-N 3.49Å; F445-L455 HydrophobicContact CB-CB 4.01Å; F445-L455 HydrophobicContact CB-CD1 3.99Å; F445-L455 HydrophobicContact CB-CG 4.16Å; F445-L455 HydrophobicContact CD1-CD1 3.96Å; F445-L455 HydrophobicContact CD1-CG 4.06Å; F445-L455 HydrophobicContact CG-CD1 4.18Å; F445-L455 PolarHBondContact N-O 3.05Å; F445-L455 PolarHBondContact O-N 3.43Å; F445-L455 VanDerWaalsContact O-N 3.12Å; F445-A469 HydrophobicContact CB-CB 4.22Å; F445-L503 HydrophobicContact CD1-CD2 3.88Å; F445-L503 HydrophobicContact CE1-CD2 3.42Å; F445-L503 VanDerWaalsContact CE1-CD2 3.42Å; F445-L503 HydrophobicContact CZ-CD2 3.77Å; F445-F505 HydrophobicContact CE1-CZ 4.12Å; F445-A537 HydrophobicContact CZ-CB 4.23Å; F445-D539 HydrophobicContact CE2-CB 3.94Å; F445-D539 HydrophobicContact CZ-CB 3.93Å; F445-I551 HydrophobicContact CB-CD1 4.07Å; F445-I551 HydrophobicContact CB-CG1 3.9Å; F445-I551 HydrophobicContact CD1-CD1 4.17Å; F445-I551 HydrophobicContact CD2-CB 4.44Å; F445-I551 HydrophobicContact CD2-CD1 3.54Å; F445-I551 HydrophobicContact CD2-CG1 3.55Å; F445-I551 HydrophobicContact CD2-CG2 4.11Å; F445-I551 HydrophobicContact CE2-CD1 3.96Å; F445-I551 HydrophobicContact CE2-CG1 4.29Å; F445-I551 HydrophobicContact CE2-CG2 4.22Å; F445-I551 HydrophobicContact CG-CD1 3.64Å; F445-I551 HydrophobicContact CG-CG1 3.84Å; F445-I551 HydrophobicContact CZ-CD1 4.46Å
446W97.1Very high96.6Very high19 Ų1917.9 Ų17.97%0.0729%0.092CC..  trans-173.9173.9174.162.2-63.6000110.6I342 T343 Y347 Y387 V418 T450 G452 H453 M454I342-W446 HydrophobicContact CB-CH2 4.38Å; I342-W446 HydrophobicContact CB-CZ3 4.18Å; I342-W446 HydrophobicContact CG1-CH2 4.13Å; I342-W446 HydrophobicContact CG1-CZ3 3.59Å; I342-W446 HydrophobicContact CG2-CE3 4.24Å; I342-W446 HydrophobicContact CG2-CH2 3.79Å; I342-W446 HydrophobicContact CG2-CZ2 4.49Å; I342-W446 HydrophobicContact CG2-CZ3 3.65Å; T343-W446 VanDerWaalsContact CA-CH2 3.49Å; T343-W446 HydrophobicContact CG2-CZ2 4.02Å; T343-W446 WeakPolarHBondContact OG1-CZ2 3.2Å; Y347-W446 AromaticContact CD2-CH2 3.49Å; Y347-W446 HydrophobicContact CD2-CH2 3.49Å; Y347-W446 VanDerWaalsContact CD2-CH2 3.49Å; Y347-W446 AromaticContact CD2-CZ2 3.33Å; Y347-W446 HydrophobicContact CD2-CZ2 3.33Å; Y347-W446 HydrophobicContact CD2-CZ3 4.44Å; Y347-W446 HydrophobicContact CE2-CD2 4.26Å; Y347-W446 AromaticContact CE2-CE2 3.72Å; Y347-W446 HydrophobicContact CE2-CE3 4.35Å; Y347-W446 AromaticContact CE2-CH2 3.36Å; Y347-W446 HydrophobicContact CE2-CH2 3.36Å; Y347-W446 AromaticContact CE2-CZ2 3.3Å; Y347-W446 HydrophobicContact CE2-CZ2 3.3Å; Y347-W446 AromaticContact CE2-CZ3 3.92Å; Y347-W446 HydrophobicContact CE2-CZ3 3.92Å; Y387-W446 PolarHBondContact OH-NE1 3.46Å; Y387-W446 VanDerWaalsContact OH-NE1 3.14Å; V418-W446 HydrophobicContact CG2-CZ2 4.28Å; W446-T450 WeakPolarHBondContact CB-OG1 3.21Å; W446-G452 WeakPolarHBondContact CB-O 3.47Å; W446-H453 AromaticContact CD1-CD2 3.63Å; W446-H453 AromaticContact CE2-CD2 3.98Å; W446-H453 AromaticContact NE1-CD2 3.53Å; W446-H453 AromaticContact NE1-NE2 3.93Å; W446-M454 HydrophobicContact CB-CG 4.21Å
447Q93.4Very high96.5Very high25 Ų2514.7 Ų14.712%0.1178%0.075CC..  trans-140170.6-173.7-52.2172.1-54.700110.9F445 E449 T450 G451 A537 D539F445-Q447 HydrophobicContact CZ-CG 4.34Å; Q447-E449 PolarHBondContact O-N 3.49Å; Q447-T450 HydrophobicContact CB-CG2 4.1Å; Q447-T450 HydrophobicContact CG-CG2 4.44Å; Q447-T450 PolarHBondContact N-OG1 2.95Å; Q447-T450 PolarHBondContact O-N 3.5Å; Q447-T450 VanDerWaalsContact O-N 3.09Å; Q447-T450 PolarHBondContact O-OG1 2.74Å; Q447-T450 VanDerWaalsContact O-OG1 3.05Å; Q447-G451 PolarHBondContact O-N 3.42Å; Q447-A537 PolarHBondContact NE2-O 3.05Å; Q447-A537 PolarHBondContact OE1-O 2.88Å; Q447-D539 PolarHBondContact NE2-OD2 3.43Å
448T92.9Very high96.7Very high23 Ų2313.6 Ų13.614%0.1416%0.063CC..THydrogen-bonded Turntrans-57.8-38.7172.9-63.40000111L294 T296 V306 H308 I342 T450L294-T448 HydrophobicContact CB-CG2 3.91Å; L294-T448 HydrophobicContact CD2-CG2 3.84Å; L294-T448 HydrophobicContact CG-CG2 4.2Å; T296-T448 HydrophobicContact CG2-CG2 3.55Å; V306-T448 HydrophobicContact CB-CG2 4.09Å; V306-T448 HydrophobicContact CG1-CG2 4.22Å; V306-T448 HydrophobicContact CG2-CG2 4.2Å; H308-T448 PolarHBondContact CE1-O 3.07Å; H308-T448 PolarHBondContact NE2-O 3.25Å; I342-T448 HydrophobicContact CB-CG2 4.27Å; I342-T448 WeakPolarHBondContact CG2-OG1 3.29Å; T448-T450 VanDerWaalsContact C-N 3.28Å; T448-T450 PolarHBondContact O-N 3.48Å
449E96.1Very high96.8Very high17 Ų176.3 Ų6.38%0.0793%0.032CC..THydrogen-bonded Turntrans-65-27.2177.8-6785.4165.800114T296 K304 V306 Q447 M513 Y527 Y535T296-E449 PolarHBondContact OG1-OE1 2.87Å; K304-E449 IonicContact NZ-OE1 3.36Å; V306-E449 HydrophobicContact CG1-CG 4.49Å; V306-E449 HydrophobicContact CG2-CG 4.07Å; Q447-E449 PolarHBondContact O-N 3.49Å; E449-M513 HydrophobicContact CB-CE 3.69Å; E449-M513 HydrophobicContact CB-CG 4.31Å; E449-M513 HydrophobicContact CB-SD 3.86Å; E449-M513 HydrophobicContact CG-CE 3.56Å; E449-M513 HydrophobicContact CG-SD 3.64Å; E449-M513 PolarHBondContact O-N 3.14Å; E449-Y527 HydrophobicContact CG-CE1 3.81Å; E449-Y527 VanDerWaalsContact CG-OH 3.28Å; E449-Y527 WeakPolarHBondContact CG-OH 3.48Å; E449-Y527 PolarHBondContact OE1-OH 3.29Å; E449-Y535 WeakPolarHBondContact CB-OH 3.33Å
450T98.2Very high96.8Very high0 Ų06.2 Ų6.20%03%0.032CC..THydrogen-bonded Turntrans-90.9-19.9-175.572.10000113.2W446 Q447 T448 G452 M454 W509 G511W446-T450 WeakPolarHBondContact CB-OG1 3.21Å; Q447-T450 HydrophobicContact CB-CG2 4.1Å; Q447-T450 HydrophobicContact CG-CG2 4.44Å; Q447-T450 PolarHBondContact N-OG1 2.95Å; Q447-T450 PolarHBondContact O-N 3.5Å; Q447-T450 VanDerWaalsContact O-N 3.09Å; Q447-T450 PolarHBondContact O-OG1 2.74Å; Q447-T450 VanDerWaalsContact O-OG1 3.05Å; T448-T450 VanDerWaalsContact C-N 3.28Å; T448-T450 PolarHBondContact O-N 3.48Å; T450-G452 PolarHBondContact O-N 3.45Å; T450-G452 PolarHBondContact OG1-O 3.48Å; T450-M454 HydrophobicContact CG2-CG 3.7Å; T450-M454 HydrophobicContact CG2-SD 4.03Å; T450-W509 HydrophobicContact CG2-CZ2 3.82Å; T450-W509 PolarHBondContact O-NE1 3.2Å; T450-G511 CarbonylContact C-O 3.5Å; T450-G511 CarbonylContact O-C 3.45Å; T450-G511 VanDerWaalsContact O-O 3.06Å
451G98.2Very high96.8Very high0 Ų06.5 Ų6.50%03%0.034CC..  trans72-15.6176.500000115.9H308 T317 S346 Q447 G511H308-G451 VanDerWaalsContact CE1-CA 3.49Å; H308-G451 WeakPolarHBondContact CE1-CA 3.37Å; T317-G451 WeakPolarHBondContact CG2-O 3.41Å; S346-G451 PolarHBondContact OG-O 3.25Å; Q447-G451 PolarHBondContact O-N 3.42Å; G451-G511 WeakPolarHBondContact CA-O 3.44Å
452G98.4Very high96.7Very high0 Ų06.9 Ų6.90%04%0.036CC..SBendtrans-167.8-178.7174.900000112.8Y347 W446 T450 M454Y347-G452 WeakPolarHBondContact OH-CA 3.33Å; W446-G452 WeakPolarHBondContact CB-O 3.47Å; T450-G452 PolarHBondContact O-N 3.45Å; T450-G452 PolarHBondContact OG1-O 3.48Å; G452-M454 PolarHBondContact O-N 2.9Å
453H98.7Very high96.6Very high0 Ų010.9 Ų10.90%06%0.057CC..  trans-57.4120.4-174.3-57.2148.5000113.8Y316 T320 T324 F325 Y347 Y387 W446 F473Y316-H453 PolarHBondContact OH-O 3.32Å; T320-H453 HydrophobicContact CG2-CB 4.36Å; T324-H453 VanDerWaalsContact CB-ND1 3.34Å; T324-H453 WeakPolarHBondContact CB-ND1 3.43Å; T324-H453 VanDerWaalsContact CG2-CE1 3.49Å; T324-H453 WeakPolarHBondContact CG2-CE1 3.13Å; T324-H453 WeakPolarHBondContact CG2-ND1 3.45Å; T324-H453 PolarHBondContact OG1-ND1 2.95Å; F325-H453 AromaticContact CE2-CE1 3.64Å; F325-H453 AromaticContact CZ-CE1 3.82Å; Y347-H453 AromaticContact CD2-NE2 3.65Å; Y347-H453 AromaticContact CE1-CE1 3.77Å; Y347-H453 AromaticContact CE2-CD2 3.43Å; Y347-H453 VanDerWaalsContact CE2-CD2 3.43Å; Y347-H453 WeakPolarHBondContact CE2-CD2 3.38Å; Y347-H453 AromaticContact CE2-CE1 3.62Å; Y347-H453 AromaticContact CE2-NE2 3.07Å; Y347-H453 WeakPolarHBondContact CE2-NE2 3.41Å; Y347-H453 AromaticContact CZ-CD2 3.62Å; Y347-H453 AromaticContact CZ-CE1 3.37Å; Y347-H453 AromaticContact CZ-CG 3.83Å; Y347-H453 AromaticContact CZ-ND1 3.68Å; Y347-H453 AromaticContact CZ-NE2 3.33Å; Y347-H453 VanDerWaalsContact CZ-NE2 3.33Å; Y347-H453 PolarHBondContact OH-CD2 3.22Å; Y347-H453 VanDerWaalsContact OH-CG 3.29Å; Y347-H453 PolarHBondContact OH-N 2.56Å; Y347-H453 PolarHBondContact OH-ND1 2.77Å; Y387-H453 AromaticContact CZ-NE2 3.75Å; Y387-H453 PolarHBondContact OH-NE2 3.13Å; W446-H453 AromaticContact CD1-CD2 3.63Å; W446-H453 AromaticContact CE2-CD2 3.98Å; W446-H453 AromaticContact NE1-CD2 3.53Å; W446-H453 AromaticContact NE1-NE2 3.93Å; H453-F473 WeakPolarHBondContact O-CB 3.1Å
454M98.6Very high96.6Very high0 Ų010.7 Ų10.70%06%0.055CC..SBendtrans-94.4-46.8177.2-58.9-54.9-67.700111.6Y316 F445 W446 T450 G452 P472 F473 I476 F505 W509Y316-M454 PolarHBondContact OH-SD 3.5Å; F445-M454 HydrophobicContact CD1-CB 4.18Å; F445-M454 WeakPolarHBondContact O-CB 3.45Å; F445-M454 PolarHBondContact O-N 3.49Å; W446-M454 HydrophobicContact CB-CG 4.21Å; T450-M454 HydrophobicContact CG2-CG 3.7Å; T450-M454 HydrophobicContact CG2-SD 4.03Å; G452-M454 PolarHBondContact O-N 2.9Å; M454-P472 WeakPolarHBondContact O-CA 3.35Å; M454-F473 PolarHBondContact O-N 2.79Å; M454-I476 HydrophobicContact CE-CB 4.49Å; M454-I476 HydrophobicContact CE-CD1 3.57Å; M454-I476 HydrophobicContact CE-CG1 4.03Å; M454-I476 HydrophobicContact CE-CG2 3.69Å; M454-I476 HydrophobicContact SD-CD1 4.1Å; M454-I476 HydrophobicContact SD-CG1 4.49Å; M454-F505 HydrophobicContact CB-CE1 4.15Å; M454-F505 HydrophobicContact CB-CZ 3.79Å; M454-F505 HydrophobicContact CE-CD1 3.82Å; M454-F505 HydrophobicContact CE-CD2 3.85Å; M454-F505 HydrophobicContact CE-CE1 3.68Å; M454-F505 HydrophobicContact CE-CE2 3.74Å; M454-F505 HydrophobicContact CE-CG 3.93Å; M454-F505 HydrophobicContact CE-CZ 3.66Å; M454-F505 HydrophobicContact CG-CE2 4.34Å; M454-F505 HydrophobicContact CG-CZ 4Å; M454-W509 HydrophobicContact CE-CD2 3.52Å; M454-W509 HydrophobicContact CE-CE3 3.57Å; M454-W509 HydrophobicContact CE-CG 4.34Å; M454-W509 HydrophobicContact CE-CH2 3.47Å; M454-W509 VanDerWaalsContact CE-CH2 3.47Å; M454-W509 HydrophobicContact CE-CZ2 3.38Å; M454-W509 HydrophobicContact CE-CZ3 3.56Å; M454-W509 HydrophobicContact SD-CD2 4Å; M454-W509 HydrophobicContact SD-CG 4.43Å; M454-W509 HydrophobicContact SD-CH2 4.38Å; M454-W509 HydrophobicContact SD-CZ2 3.69Å
455L98.3Very high96.5Very high0 Ų011.1 Ų11.10%06%0.057CC..EExtended strand (participates in β ladder)trans-121.5135.9173.5-43.9171.3000108.5T444 F445 A469 K471 P472 A478 L503 F549 I551T444-L455 WeakPolarHBondContact CA-O 3.37Å; F445-L455 HydrophobicContact CB-CB 4.01Å; F445-L455 HydrophobicContact CB-CD1 3.99Å; F445-L455 HydrophobicContact CB-CG 4.16Å; F445-L455 HydrophobicContact CD1-CD1 3.96Å; F445-L455 HydrophobicContact CD1-CG 4.06Å; F445-L455 HydrophobicContact CG-CD1 4.18Å; F445-L455 PolarHBondContact N-O 3.05Å; F445-L455 PolarHBondContact O-N 3.43Å; F445-L455 VanDerWaalsContact O-N 3.12Å; L455-A469 HydrophobicContact CB-CB 3.96Å; L455-A469 HydrophobicContact CD1-CB 4.2Å; L455-K471 CarbonylContact C-O 3.52Å; L455-K471 VanDerWaalsContact CA-O 3.26Å; L455-K471 WeakPolarHBondContact CA-O 3.33Å; L455-P472 HydrophobicContact CD2-CB 4.11Å; L455-P472 HydrophobicContact CD2-CG 4Å; L455-A478 HydrophobicContact CD2-CB 4Å; L455-L503 HydrophobicContact CD1-CD2 4.06Å; L455-F549 HydrophobicContact CD1-CB 3.66Å; L455-F549 HydrophobicContact CD1-CD1 4.32Å; L455-F549 HydrophobicContact CD1-CG 4.08Å; L455-F549 HydrophobicContact CD2-CD2 4.31Å; L455-F549 HydrophobicContact CD2-CG 4.24Å; L455-I551 HydrophobicContact CD1-CD1 3.77Å
456T97.4Very high96.3Very high0 Ų010.3 Ų10.30%05%0.053CC..EExtended strand (participates in β ladder)trans-164.1149.9-179.7-174.80000110.1T324 L458 A469 K471 F473T324-T456 VanDerWaalsContact CG2-OG1 3.23Å; T324-T456 WeakPolarHBondContact CG2-OG1 3.49Å; T456-L458 HydrophobicContact CG2-CD2 4.43Å; T456-A469 CarbonylContact C-O 3.57Å; T456-A469 WeakPolarHBondContact CA-O 3.47Å; T456-A469 PolarHBondContact N-O 3Å; T456-K471 PolarHBondContact N-O 3.31Å; T456-K471 VanDerWaalsContact O-O 3.07Å; T456-F473 HydrophobicContact CG2-CB 4.32Å; T456-F473 HydrophobicContact CG2-CD2 3.82Å
457S94.7Very high95.8Very high2 Ų210.1 Ų10.11%0.0146%0.057CC..  trans-76.9153.7157.358.30000110.2I441 V442I441-S457 PolarHBondContact O-OG 3.06Å; I441-S457 VanDerWaalsContact O-OG 3.06Å; V442-S457 WeakPolarHBondContact CA-OG 3.35Å; V442-S457 WeakPolarHBondContact CG1-O 3.42Å
458L97.5Very high95.8Very high3 Ų39 Ų92%0.0165%0.052CC..  trans-104.1126.4167.9-62-178.1000108.9V16 H22 T456 G460 A461 N462 F473 F474V16-L458 HydrophobicContact CB-CD1 4.06Å; V16-L458 HydrophobicContact CG1-CD1 4.09Å; V16-L458 HydrophobicContact CG2-CD1 4.02Å; H22-L458 HydrophobicContact CB-CD1 4.26Å; T456-L458 HydrophobicContact CG2-CD2 4.43Å; L458-G460 VanDerWaalsContact C-N 3.3Å; L458-G460 PolarHBondContact O-N 3.43Å; L458-G460 VanDerWaalsContact O-N 3.07Å; L458-A461 HydrophobicContact CB-CB 4.11Å; L458-A461 PolarHBondContact O-N 2.97Å; L458-N462 PolarHBondContact N-OD1 2.82Å; L458-N462 PolarHBondContact O-N 3.17Å; L458-N462 VanDerWaalsContact O-N 3.14Å; L458-F473 HydrophobicContact CD2-CE2 4.39Å; L458-F474 HydrophobicContact CD1-CE1 3.94Å; L458-F474 HydrophobicContact CD1-CZ 3.72Å
459P96.9Very high95.8Very high4 Ų48 Ų83%0.0265%0.046CC..THydrogen-bonded Turntrans-52-37.1-165.5-33.436.9000116.8P6 I10 T324 D326 V414 S440 V442P6-P459 WeakPolarHBondContact CB-O 3.26Å; I10-P459 HydrophobicContact CG2-CB 3.86Å; I10-P459 WeakPolarHBondContact CG2-O 3.21Å; T324-P459 VanDerWaalsContact O-CD 3.3Å; T324-P459 WeakPolarHBondContact O-CD 3.44Å; T324-P459 WeakPolarHBondContact O-CG 3.3Å; D326-P459 HydrophobicContact CB-CB 4.23Å; D326-P459 HydrophobicContact CB-CG 3.88Å; V414-P459 HydrophobicContact CG1-CG 4Å; V414-P459 HydrophobicContact CG2-CB 3.98Å; V414-P459 HydrophobicContact CG2-CG 3.86Å; S440-P459 PolarHBondContact OG-O 3.01Å; V442-P459 HydrophobicContact CG1-CG 3.79Å
460G96.5Very high95.7Very high2 Ų27.4 Ų7.42%0.0214%0.043CC..THydrogen-bonded Turntrans-95.7-7.9-178.200000115.1V16 K17 L458V16-G460 CarbonylContact O-C 3.39Å; K17-G460 CarbonylContact C-O 3.57Å; L458-G460 VanDerWaalsContact C-N 3.3Å; L458-G460 PolarHBondContact O-N 3.43Å; L458-G460 VanDerWaalsContact O-N 3.07Å
461A96.6Very high95.6Very high7 Ų79.8 Ų9.86%0.0585%0.054CC..THydrogen-bonded Turntrans-115.4-40.4-167.300000114V16 S18 A19 H22 L458V16-A461 HydrophobicContact CB-CB 4.38Å; V16-A461 HydrophobicContact CG1-CB 3.84Å; S18-A461 WeakPolarHBondContact O-CB 3.16Å; A19-A461 PolarHBondContact N-O 3.08Å; H22-A461 HydrophobicContact CB-CB 4.18Å; L458-A461 HydrophobicContact CB-CB 4.11Å; L458-A461 PolarHBondContact O-N 2.97Å
462N95.3Very high95.6Very high9 Ų911 Ų115%0.0486%0.062CC..PPolyproline II helixtrans-100.2136.5-169.2-62.5117.6000112.3P6 H22 L458 M464 T470P6-N462 WeakPolarHBondContact CD-O 3.43Å; P6-N462 VanDerWaalsContact CG-O 3.28Å; P6-N462 WeakPolarHBondContact CG-O 3.33Å; H22-N462 PolarHBondContact CE1-OD1 2.9Å; H22-N462 VanDerWaalsContact CE1-OD1 3.22Å; H22-N462 PolarHBondContact ND1-ND2 2.88Å; H22-N462 VanDerWaalsContact ND1-ND2 3.1Å; H22-N462 PolarHBondContact ND1-OD1 3.41Å; L458-N462 PolarHBondContact N-OD1 2.82Å; L458-N462 PolarHBondContact O-N 3.17Å; L458-N462 VanDerWaalsContact O-N 3.14Å; N462-M464 PolarHBondContact O-N 3.35Å; N462-T470 HydrophobicContact CB-CG2 3.85Å
463I95Very high95.6Very high84 Ų8411 Ų1143%0.4316%0.062SC..PPolyproline II helixtrans-62.4132.1165.1-69.3176.2000108.8I3I3-I463 HydrophobicContact CB-CG2 4.47Å; I3-I463 HydrophobicContact CG2-CB 4.48Å; I3-I463 HydrophobicContact CG2-CG2 3.01Å
464M95.1Very high95.5Very high6 Ų611 Ų113%0.036%0.062CC..BIsolated β-bridgetrans-95.3126.9-180-55.4179.1-66.900110.3V4 W427 Y431 I441 N462V4-M464 HydrophobicContact CB-CB 4.39Å; V4-M464 HydrophobicContact CB-CE 3.82Å; V4-M464 HydrophobicContact CG1-CE 3.39Å; V4-M464 PolarHBondContact N-O 2.91Å; V4-M464 PolarHBondContact O-N 2.89Å; W427-M464 HydrophobicContact CH2-CB 4.48Å; W427-M464 HydrophobicContact CZ2-CB 3.88Å; W427-M464 HydrophobicContact CZ2-SD 4.4Å; Y431-M464 HydrophobicContact CE2-CE 4.25Å; I441-M464 HydrophobicContact CB-SD 4.22Å; I441-M464 PolarHBondContact N-SD 3.29Å; N462-M464 PolarHBondContact O-N 3.35Å
465K95Very high95.4Very high16 Ų1611.2 Ų11.27%0.076%0.064CC..  trans-111125.1171.4-63.4170177.8172.20107.5G467 C468 D544 D546 D548 W550K465-G467 PolarHBondContact O-N 3.22Å; K465-G467 VanDerWaalsContact O-N 3.16Å; K465-C468 HydrophobicContact CB-CB 3.67Å; K465-C468 VanDerWaalsContact O-CB 3.25Å; K465-C468 WeakPolarHBondContact O-CB 3.4Å; K465-C468 PolarHBondContact O-N 3.44Å; K465-D544 IonicContact NZ-OD1 3.82Å; K465-D544 IonicContact NZ-OD2 2.65Å; K465-D544 PolarHBondContact NZ-OD2 2.93Å; K465-D546 IonicContact NZ-OD2 3.46Å; K465-D546 PolarHBondContact NZ-OD2 3.45Å; K465-D548 VanDerWaalsContact CE-OD2 3.26Å; K465-D548 WeakPolarHBondContact CE-OD2 3.29Å; K465-D548 IonicContact NZ-OD2 3.72Å; K465-D548 PolarHBondContact NZ-OD2 3.1Å; K465-W550 HydrophobicContact CB-CH2 3.96Å; K465-W550 HydrophobicContact CB-CZ2 3.91Å; K465-W550 HydrophobicContact CD-CZ2 3.93Å
466P92.5Very high95.4Very high0 Ų011.4 Ų11.40%07%0.065CC..THydrogen-bonded Turntrans-54.1120.6-179-26.632.8000112.5S2 V424 W427 W550S2-P466 WeakPolarHBondContact O-CD 3.38Å; V424-P466 HydrophobicContact CB-CB 4.38Å; V424-P466 HydrophobicContact CG1-CB 3.97Å; V424-P466 HydrophobicContact CG2-CB 4.31Å; W427-P466 HydrophobicContact CB-CB 4.16Å; W427-P466 HydrophobicContact CD2-CB 3.7Å; W427-P466 HydrophobicContact CD2-CG 3.99Å; W427-P466 HydrophobicContact CE3-CB 3.65Å; W427-P466 HydrophobicContact CE3-CG 3.54Å; W427-P466 HydrophobicContact CG-CB 3.91Å; W427-P466 HydrophobicContact CH2-CG 4.39Å; W427-P466 HydrophobicContact CZ3-CB 4.38Å; W427-P466 HydrophobicContact CZ3-CG 3.78Å; P466-W550 VanDerWaalsContact O-CZ3 3.3Å; P466-W550 WeakPolarHBondContact O-CZ3 3.43Å
467G86.1Confident95.4Very high14 Ų1412.1 Ų12.114%0.1447%0.069CC..THydrogen-bonded Turntrans82.211-178.900000116.1I422 K465I422-G467 WeakPolarHBondContact O-CA 3.15Å; K465-G467 PolarHBondContact O-N 3.22Å; K465-G467 VanDerWaalsContact O-N 3.16Å
468C93.5Very high95.6Very high2 Ų212.3 Ų12.31%0.0147%0.071CC..  trans-103.8124-179.7-172.50000111.9K465 T470 F549 W550K465-C468 HydrophobicContact CB-CB 3.67Å; K465-C468 VanDerWaalsContact O-CB 3.25Å; K465-C468 WeakPolarHBondContact O-CB 3.4Å; K465-C468 PolarHBondContact O-N 3.44Å; C468-T470 PolarHBondContact O-N 3.39Å; C468-T470 VanDerWaalsContact O-N 3.17Å; C468-T470 PolarHBondContact O-OG1 3.16Å; C468-T470 PolarHBondContact SG-N 2.78Å; C468-F549 PolarHBondContact SG-O 3.26Å; C468-W550 HydrophobicContact CB-CD2 3.86Å; C468-W550 HydrophobicContact CB-CE3 3.91Å; C468-W550 HydrophobicContact CB-CH2 3.79Å; C468-W550 HydrophobicContact CB-CZ2 3.74Å; C468-W550 HydrophobicContact CB-CZ3 3.87Å; C468-W550 VanDerWaalsContact SG-CE2 3.56Å
469A93.3Very high95.5Very high3 Ų314.6 Ų14.63%0.0258%0.079CC..  trans-67.3-13173.100000112.9F445 L455 T456 K471 F549 I551F445-A469 HydrophobicContact CB-CB 4.22Å; L455-A469 HydrophobicContact CB-CB 3.96Å; L455-A469 HydrophobicContact CD1-CB 4.2Å; T456-A469 CarbonylContact C-O 3.57Å; T456-A469 WeakPolarHBondContact CA-O 3.47Å; T456-A469 PolarHBondContact N-O 3Å; A469-K471 PolarHBondContact O-N 2.96Å; A469-F549 PolarHBondContact N-O 3.35Å; A469-F549 VanDerWaalsContact N-O 3.14Å; A469-I551 HydrophobicContact CB-CG1 4.19Å
470T94.4Very high95.4Very high3 Ų314.4 Ų14.42%0.0188%0.078CC..BIsolated β-bridgetrans75.2-107.5168.5-51.10000113.2N462 C468 D548 F549N462-T470 HydrophobicContact CB-CG2 3.85Å; C468-T470 PolarHBondContact O-N 3.39Å; C468-T470 VanDerWaalsContact O-N 3.17Å; C468-T470 PolarHBondContact O-OG1 3.16Å; C468-T470 PolarHBondContact SG-N 2.78Å; T470-D548 CarbonylContact O-C 3.28Å; T470-D548 VanDerWaalsContact O-CA 3.27Å; T470-D548 WeakPolarHBondContact O-CA 3.25Å; T470-F549 PolarHBondContact N-O 3.26Å; T470-F549 PolarHBondContact O-N 3.24Å
471K95.9Very high95.3Very high50 Ų5014.3 Ų14.322%0.2178%0.077CC..EExtended strand (participates in β ladder)trans-115.9154.1-168.8-66.1-55-170.3-153.70112L455 T456 A469 D546 G547 D548L455-K471 CarbonylContact C-O 3.52Å; L455-K471 VanDerWaalsContact CA-O 3.26Å; L455-K471 WeakPolarHBondContact CA-O 3.33Å; T456-K471 PolarHBondContact N-O 3.31Å; T456-K471 VanDerWaalsContact O-O 3.07Å; A469-K471 PolarHBondContact O-N 2.96Å; K471-D546 PolarHBondContact NZ-O 3.32Å; K471-G547 WeakPolarHBondContact CD-O 3.46Å; K471-G547 PolarHBondContact NZ-O 3.31Å; K471-D548 VanDerWaalsContact CD-OD1 3.25Å; K471-D548 WeakPolarHBondContact CD-OD1 3.02Å; K471-D548 WeakPolarHBondContact CE-OD1 3.16Å; K471-D548 IonicContact NZ-OD1 2.84Å; K471-D548 PolarHBondContact NZ-OD1 3.35Å
472P97.6Very high94.7Very high25 Ų2515 Ų1516%0.1628%0.081CC..EExtended strand (participates in β ladder)trans-60.1137.8166-20.833.8000111.4M454 L455 I476 A478 F549M454-P472 WeakPolarHBondContact O-CA 3.35Å; L455-P472 HydrophobicContact CD2-CB 4.11Å; L455-P472 HydrophobicContact CD2-CG 4Å; P472-I476 HydrophobicContact CB-CB 3.96Å; P472-I476 HydrophobicContact CB-CG2 4.08Å; P472-I476 WeakPolarHBondContact CB-O 3.43Å; P472-A478 HydrophobicContact CB-CB 4.22Å; P472-A478 HydrophobicContact CG-CB 3.78Å; P472-F549 HydrophobicContact CG-CD2 4.14Å; P472-F549 HydrophobicContact CG-CE2 3.62Å; P472-F549 HydrophobicContact CG-CZ 4.32Å
473F98.2Very high94Very high1 Ų119.1 Ų19.10%0.00410%0.1CC..PPolyproline II helixtrans-64.2166.9170.4-168.4-105.8000110.7W37 Y316 T319 T320 Y323 H453 M454 T456 L458 G475 I476W37-F473 HydrophobicContact CH2-CE1 4.17Å; Y316-F473 HydrophobicContact CE2-CD1 4.35Å; T319-F473 HydrophobicContact CG2-CE1 4.31Å; T319-F473 HydrophobicContact CG2-CZ 4.24Å; T320-F473 HydrophobicContact CG2-CD1 3.67Å; T320-F473 HydrophobicContact CG2-CE1 3.49Å; T320-F473 VanDerWaalsContact CG2-CE1 3.49Å; T320-F473 HydrophobicContact CG2-CG 4.28Å; T320-F473 HydrophobicContact CG2-CZ 3.96Å; Y323-F473 HydrophobicContact CD2-CZ 4.19Å; Y323-F473 HydrophobicContact CG-CZ 4.49Å; H453-F473 WeakPolarHBondContact O-CB 3.1Å; M454-F473 PolarHBondContact O-N 2.79Å; T456-F473 HydrophobicContact CG2-CB 4.32Å; T456-F473 HydrophobicContact CG2-CD2 3.82Å; L458-F473 HydrophobicContact CD2-CE2 4.39Å; F473-G475 PolarHBondContact O-N 2.97Å; F473-I476 HydrophobicContact CB-CG1 4.07Å; F473-I476 VanDerWaalsContact O-CB 3.29Å; F473-I476 WeakPolarHBondContact O-CB 3.34Å; F473-I476 WeakPolarHBondContact O-CG1 3.18Å; F473-I476 PolarHBondContact O-N 2.94Å
474F97.8Very high93.5Very high0 Ų020.1 Ų20.10%012%0.115CC..THydrogen-bonded Turntrans-53.6131.6-178.1-49.6-38.9000112.1V16 H22 L25 A29 F36 W37 Y323 L458 I476V16-F474 HydrophobicContact CG2-CZ 4.19Å; H22-F474 AromaticContact CD2-CE1 3.67Å; L25-F474 HydrophobicContact CB-CD1 3.81Å; L25-F474 HydrophobicContact CB-CE1 3.54Å; L25-F474 HydrophobicContact CB-CG 4.45Å; L25-F474 HydrophobicContact CB-CZ 3.95Å; L25-F474 HydrophobicContact CD1-CE1 4.06Å; L25-F474 HydrophobicContact CD1-CE2 4.2Å; L25-F474 HydrophobicContact CD1-CZ 3.64Å; L25-F474 HydrophobicContact CG-CE1 4.46Å; L25-F474 HydrophobicContact CG-CZ 4.44Å; A29-F474 HydrophobicContact CB-CB 3.99Å; F36-F474 HydrophobicContact CE1-CB 3.81Å; F36-F474 HydrophobicContact CZ-CB 3.63Å; F36-F474 AromaticContact CZ-CD2 3.92Å; F36-F474 HydrophobicContact CZ-CD2 3.92Å; F36-F474 AromaticContact CZ-CG 3.96Å; F36-F474 HydrophobicContact CZ-CG 3.96Å; W37-F474 VanDerWaalsContact CZ2-O 3.28Å; W37-F474 WeakPolarHBondContact CZ2-O 3.41Å; Y323-F474 AromaticContact CD1-CE2 3.87Å; Y323-F474 HydrophobicContact CD1-CE2 3.87Å; Y323-F474 HydrophobicContact CD1-CZ 4.24Å; Y323-F474 HydrophobicContact CD2-CD2 4.27Å; Y323-F474 AromaticContact CD2-CE2 3.67Å; Y323-F474 HydrophobicContact CD2-CE2 3.67Å; Y323-F474 HydrophobicContact CE1-CE2 4.11Å; Y323-F474 HydrophobicContact CE2-CD2 4.48Å; Y323-F474 AromaticContact CE2-CE2 3.91Å; Y323-F474 HydrophobicContact CE2-CE2 3.91Å; Y323-F474 AromaticContact CG-CE2 3.64Å; Y323-F474 HydrophobicContact CG-CE2 3.64Å; Y323-F474 HydrophobicContact CG-CZ 4.34Å; L458-F474 HydrophobicContact CD1-CE1 3.94Å; L458-F474 HydrophobicContact CD1-CZ 3.72Å; F474-I476 PolarHBondContact O-N 3.44Å
475G95.9Very high93.2Very high4 Ų421.1 Ų21.14%0.04113%0.127CC..THydrogen-bonded Turntrans76.6-0.7177.900000114.7F473F473-G475 PolarHBondContact O-N 2.97Å
476I98.2Very high93Very high4 Ų424.8 Ų24.82%0.02114%0.144CC..  trans-85.4112.8176.9-57-45000110Y316 M454 P472 F473 F474 A478 F505 W509Y316-I476 HydrophobicContact CE2-CD1 4.5Å; Y316-I476 WeakPolarHBondContact OH-CD1 3.25Å; M454-I476 HydrophobicContact CE-CB 4.49Å; M454-I476 HydrophobicContact CE-CD1 3.57Å; M454-I476 HydrophobicContact CE-CG1 4.03Å; M454-I476 HydrophobicContact CE-CG2 3.69Å; M454-I476 HydrophobicContact SD-CD1 4.1Å; M454-I476 HydrophobicContact SD-CG1 4.49Å; P472-I476 HydrophobicContact CB-CB 3.96Å; P472-I476 HydrophobicContact CB-CG2 4.08Å; P472-I476 WeakPolarHBondContact CB-O 3.43Å; F473-I476 HydrophobicContact CB-CG1 4.07Å; F473-I476 VanDerWaalsContact O-CB 3.29Å; F473-I476 WeakPolarHBondContact O-CB 3.34Å; F473-I476 WeakPolarHBondContact O-CG1 3.18Å; F473-I476 PolarHBondContact O-N 2.94Å; F474-I476 PolarHBondContact O-N 3.44Å; I476-A478 HydrophobicContact CG2-CB 4.24Å; I476-A478 PolarHBondContact O-N 3.48Å; I476-F505 HydrophobicContact CG2-CD1 3.56Å; I476-F505 HydrophobicContact CG2-CE1 3.62Å; I476-W509 HydrophobicContact CD1-CB 3.58Å; I476-W509 HydrophobicContact CD1-CD2 3.94Å; I476-W509 HydrophobicContact CD1-CE3 4.14Å; I476-W509 HydrophobicContact CD1-CG 3.69Å
477D97.5Very high93.2Very high15 Ų1526.6 Ų26.68%0.0815%0.154CC..  trans-92.369.8177-156.4-23.3000109.4L30 R479 F505 A506 K507L30-D477 HydrophobicContact CD2-CB 3.68Å; D477-R479 IonicContact OD1-CZ 3.45Å; D477-R479 IonicContact OD1-NE 2.73Å; D477-R479 PolarHBondContact OD1-NE 2.85Å; D477-R479 IonicContact OD1-NH2 3.66Å; D477-R479 PolarHBondContact OD1-NH2 2.88Å; D477-R479 IonicContact OD2-NH2 2.75Å; D477-F505 WeakPolarHBondContact O-CA 3.33Å; D477-A506 HydrophobicContact CB-CB 4.12Å; D477-A506 PolarHBondContact O-N 3.45Å; D477-K507 HydrophobicContact CB-CB 4.09Å; D477-K507 HydrophobicContact CB-CD 4.18Å; D477-K507 HydrophobicContact CB-CG 4.08Å; D477-K507 WeakPolarHBondContact OD2-CD 3.45Å; D477-K507 VanDerWaalsContact OD2-CE 3.29Å; D477-K507 WeakPolarHBondContact OD2-CE 3.24Å; D477-K507 IonicContact OD2-NZ 3.42Å
478A98Very high93.5Very high7 Ų727.1 Ų27.16%0.05815%0.153CC..EExtended strand (participates in β ladder)trans-74.5131-179.700000111.1L455 P472 I476 L503 F505 F549L455-A478 HydrophobicContact CD2-CB 4Å; P472-A478 HydrophobicContact CB-CB 4.22Å; P472-A478 HydrophobicContact CG-CB 3.78Å; I476-A478 HydrophobicContact CG2-CB 4.24Å; I476-A478 PolarHBondContact O-N 3.48Å; A478-L503 HydrophobicContact CB-CD1 4.27Å; A478-F505 HydrophobicContact CB-CD1 3.96Å; A478-F505 HydrophobicContact CB-CE1 3.85Å; A478-F549 HydrophobicContact CB-CE1 3.94Å; A478-F549 HydrophobicContact CB-CE2 4.25Å; A478-F549 HydrophobicContact CB-CZ 3.66Å
479R97.3Very high93.6Very high50 Ų5027.9 Ų27.919%0.18916%0.158CC..EExtended strand (participates in β ladder)trans-131.2157.5-178.6-56.7-66.8178.3149-5.8111.4D477 D487 T489 D490 V504 A506 Y534D477-R479 IonicContact OD1-CZ 3.45Å; D477-R479 IonicContact OD1-NE 2.73Å; D477-R479 PolarHBondContact OD1-NE 2.85Å; D477-R479 IonicContact OD1-NH2 3.66Å; D477-R479 PolarHBondContact OD1-NH2 2.88Å; D477-R479 IonicContact OD2-NH2 2.75Å; R479-D487 IonicContact NH1-OD2 2.77Å; R479-T489 VanDerWaalsContact CA-OG1 3.25Å; R479-T489 WeakPolarHBondContact CA-OG1 3.37Å; R479-D490 IonicContact NH1-OD1 3.7Å; R479-D490 PolarHBondContact NH1-OD1 3.47Å; R479-D490 VanDerWaalsContact NH1-OD1 3.14Å; R479-D490 IonicContact NH1-OD2 3.45Å; R479-D490 PolarHBondContact NH1-OD2 3.2Å; R479-V504 HydrophobicContact CB-CG2 3.76Å; R479-V504 PolarHBondContact N-O 3.38Å; R479-V504 PolarHBondContact O-N 2.97Å; R479-A506 HydrophobicContact CG-CB 4.17Å; R479-Y534 HydrophobicContact CG-CE1 4.28Å
480I94.7Very high93.4Very high0 Ų031.7 Ų31.70%018%0.178CC..EExtended strand (participates in β ladder)trans-114.7111.4174.2-57.9-57.8000107.7L488 T489 V499 G501 Y502 L503 L543 F549I480-L488 HydrophobicContact CG2-CB 4.44Å; I480-L488 WeakPolarHBondContact O-CB 3.07Å; I480-L488 PolarHBondContact O-N 3.47Å; I480-T489 PolarHBondContact N-OG1 3.35Å; I480-V499 HydrophobicContact CB-CG2 4.29Å; I480-V499 HydrophobicContact CG1-CG2 4.47Å; I480-V499 HydrophobicContact CG2-CG2 4.24Å; I480-G501 VanDerWaalsContact CG2-N 3.3Å; I480-Y502 WeakPolarHBondContact CA-O 3.28Å; I480-L503 HydrophobicContact CD1-CD1 4.21Å; I480-L543 HydrophobicContact CG1-CB 3.8Å; I480-F549 HydrophobicContact CD1-CD1 4.04Å; I480-F549 HydrophobicContact CD1-CE1 3.76Å; I480-F549 HydrophobicContact CG1-CE1 4.04Å
481L92.6Very high93Very high0 Ų035.1 Ų35.10%019%0.192CC..EExtended strand (participates in β ladder)trans-100.4143.8174.6-53.6-171.5000110.8E486 D487 G501 Y502 V504 F531 Y534L481-E486 CarbonylContact C-O 3.54Å; L481-E486 WeakPolarHBondContact CA-O 3.2Å; L481-D487 HydrophobicContact CD2-CB 3.7Å; L481-G501 CarbonylContact O-C 3.43Å; L481-G501 WeakPolarHBondContact O-CA 3.19Å; L481-Y502 PolarHBondContact N-O 3.29Å; L481-Y502 WeakPolarHBondContact O-CD2 3.27Å; L481-Y502 PolarHBondContact O-N 3.31Å; L481-V504 HydrophobicContact CD1-CG1 4.1Å; L481-V504 HydrophobicContact CD1-CG2 3.82Å; L481-V504 HydrophobicContact CD2-CG2 4.24Å; L481-V504 HydrophobicContact CG-CG1 4.19Å; L481-V504 HydrophobicContact CG-CG2 3.62Å; L481-F531 HydrophobicContact CD1-CB 3.85Å; L481-F531 HydrophobicContact CD1-CD1 4.07Å; L481-F531 HydrophobicContact CD1-CD2 3.91Å; L481-F531 HydrophobicContact CD1-CE2 4.46Å; L481-F531 HydrophobicContact CD1-CG 3.68Å; L481-Y534 HydrophobicContact CD1-CD1 4.48Å; L481-Y534 HydrophobicContact CD1-CD2 3.95Å; L481-Y534 HydrophobicContact CD1-CE2 4.07Å; L481-Y534 HydrophobicContact CD1-CG 4.16Å; L481-Y534 HydrophobicContact CD2-CE1 4.38Å
482S84.9Confident92.7Very high22 Ų2232.8 Ų32.815%0.15418%0.183CC..  trans-68.2169.3165.8710000111.4S484 G485 E486S482-S484 PolarHBondContact O-N 2.79Å; S482-S484 VanDerWaalsContact O-N 3.17Å; S482-S484 PolarHBondContact OG-N 2.67Å; S482-S484 PolarHBondContact OG-OG 3.08Å; S482-G485 PolarHBondContact O-N 3.44Å; S482-E486 PolarHBondContact N-O 3.24Å; S482-E486 WeakPolarHBondContact OG-CB 3.21Å; S482-E486 PolarHBondContact OG-N 3.3Å; S482-E486 VanDerWaalsContact OG-N 3.15Å; S482-E486 PolarHBondContact OG-O 3.29Å
483E80.9Confident92.1Very high95 Ų9539.9 Ų39.944%0.44421%0.211SC..THydrogen-bonded Turntrans-52.2-35.5171-174.862.7-146.100112.9G485 Y502 R530E483-G485 VanDerWaalsContact C-N 3.28Å; E483-G485 PolarHBondContact O-N 3.13Å; E483-Y502 HydrophobicContact CB-CE2 4.4Å; E483-Y502 WeakPolarHBondContact OE2-CE2 3.39Å; E483-Y502 PolarHBondContact OE2-OH 3.45Å; E483-R530 VanDerWaalsContact CD-NH2 3.29Å; E483-R530 IonicContact OE1-CZ 3.75Å; E483-R530 IonicContact OE1-NH2 3.04Å; E483-R530 PolarHBondContact OE1-NH2 3.32Å; E483-R530 IonicContact OE2-NH2 2.7Å; E483-R530 PolarHBondContact OE2-NH2 2.85Å
484S83.6Confident91.6Very high105 Ų10547.2 Ų47.273%0.73425%0.245SC*.THydrogen-bonded Turntrans-79.3-6.3-18070.70000114.3S482S482-S484 PolarHBondContact O-N 2.79Å; S482-S484 VanDerWaalsContact O-N 3.17Å; S482-S484 PolarHBondContact OG-N 2.67Å; S482-S484 PolarHBondContact OG-OG 3.08Å
485G88.6Confident91.3Very high28 Ų2852.8 Ų52.829%0.28927%0.274SS..SBendtrans86.54.3-175.600000114.8S482 E483 D487S482-G485 PolarHBondContact O-N 3.44Å; E483-G485 VanDerWaalsContact C-N 3.28Å; E483-G485 PolarHBondContact O-N 3.13Å; G485-D487 PolarHBondContact O-N 3.21Å
486E92.5Very high90.9Very high92 Ų9254.7 Ų54.743%0.4329%0.294SS..  trans-64.6130.2169.2-175.9-179.1-138.200110.7L481 S482 L488 K491L481-E486 CarbonylContact C-O 3.54Å; L481-E486 WeakPolarHBondContact CA-O 3.2Å; S482-E486 PolarHBondContact N-O 3.24Å; S482-E486 WeakPolarHBondContact OG-CB 3.21Å; S482-E486 PolarHBondContact OG-N 3.3Å; S482-E486 VanDerWaalsContact OG-N 3.15Å; S482-E486 PolarHBondContact OG-O 3.29Å; E486-L488 HydrophobicContact CG-CD2 4.27Å; E486-L488 PolarHBondContact O-N 3.48Å; E486-K491 WeakPolarHBondContact OE1-CE 3.24Å; E486-K491 IonicContact OE1-NZ 3.55Å; E486-K491 PolarHBondContact OE1-NZ 2.96Å; E486-K491 IonicContact OE2-NZ 2.8Å; E486-K491 PolarHBondContact OE2-NZ 2.78Å
487D95.4Very high90.6Very high39 Ų3958.2 Ų58.221%0.20931%0.312CS..BIsolated β-bridgetrans-75.9117.7173.9-166.2-26.3000110.7R479 L481 G485 T489R479-D487 IonicContact NH1-OD2 2.77Å; L481-D487 HydrophobicContact CD2-CB 3.7Å; G485-D487 PolarHBondContact O-N 3.21Å; D487-T489 VanDerWaalsContact OD1-CB 3.24Å; D487-T489 WeakPolarHBondContact OD1-CB 3.36Å; D487-T489 PolarHBondContact OD1-N 3.1Å; D487-T489 PolarHBondContact OD1-OG1 2.94Å
488L92.6Very high90.2Very high25 Ų2562.2 Ų62.213%0.13133%0.333CS..  trans-98.1-8.7-178.2-55.7-179.3000112.5I480 E486 D490 K491 S492 V499I480-L488 HydrophobicContact CG2-CB 4.44Å; I480-L488 WeakPolarHBondContact O-CB 3.07Å; I480-L488 PolarHBondContact O-N 3.47Å; E486-L488 HydrophobicContact CG-CD2 4.27Å; E486-L488 PolarHBondContact O-N 3.48Å; L488-D490 PolarHBondContact O-N 3.17Å; L488-K491 HydrophobicContact CD2-CD 4.18Å; L488-K491 WeakPolarHBondContact O-CB 3.48Å; L488-K491 PolarHBondContact O-N 3.12Å; L488-S492 PolarHBondContact O-N 3Å; L488-S492 VanDerWaalsContact O-N 3.11Å; L488-V499 HydrophobicContact CB-CB 3.96Å; L488-V499 HydrophobicContact CB-CG1 4.2Å; L488-V499 HydrophobicContact CB-CG2 4.05Å; L488-V499 HydrophobicContact CD1-CB 4.47Å
489T95Very high89.7Confident18 Ų1862.6 Ų62.611%0.1134%0.335CS..Hα-helixtrans-62.1-47.9-173.4-66.60000112R479 I480 D487 K491 S492 L543R479-T489 VanDerWaalsContact CA-OG1 3.25Å; R479-T489 WeakPolarHBondContact CA-OG1 3.37Å; I480-T489 PolarHBondContact N-OG1 3.35Å; D487-T489 VanDerWaalsContact OD1-CB 3.24Å; D487-T489 WeakPolarHBondContact OD1-CB 3.36Å; D487-T489 PolarHBondContact OD1-N 3.1Å; D487-T489 PolarHBondContact OD1-OG1 2.94Å; T489-K491 VanDerWaalsContact C-N 3.31Å; T489-K491 PolarHBondContact O-N 3.39Å; T489-S492 WeakPolarHBondContact O-CB 3.33Å; T489-S492 PolarHBondContact O-N 3.26Å; T489-L543 HydrophobicContact CG2-CD2 3.92Å
490D89Confident89.2Confident83 Ų8363.9 Ų63.944%0.44434%0.343SS..Hα-helixtrans-69.3-34.2-178.4-64.8-26.7000110.8R479 L488 S492 K493 E494R479-D490 IonicContact NH1-OD1 3.7Å; R479-D490 PolarHBondContact NH1-OD1 3.47Å; R479-D490 VanDerWaalsContact NH1-OD1 3.14Å; R479-D490 IonicContact NH1-OD2 3.45Å; R479-D490 PolarHBondContact NH1-OD2 3.2Å; L488-D490 PolarHBondContact O-N 3.17Å; D490-S492 PolarHBondContact O-N 2.82Å; D490-K493 PolarHBondContact O-N 2.93Å; D490-E494 WeakPolarHBondContact O-CG 3.46Å; D490-E494 PolarHBondContact O-N 3.37Å
491K87.7Confident88.7Confident74 Ų7464 Ų6432%0.32234%0.344SS..Hα-helixtrans-61-39.9174.9-66.8-173.7-179.8-178.10113.1E486 L488 T489 K493 E494 L495E486-K491 WeakPolarHBondContact OE1-CE 3.24Å; E486-K491 IonicContact OE1-NZ 3.55Å; E486-K491 PolarHBondContact OE1-NZ 2.96Å; E486-K491 IonicContact OE2-NZ 2.8Å; E486-K491 PolarHBondContact OE2-NZ 2.78Å; L488-K491 HydrophobicContact CD2-CD 4.18Å; L488-K491 WeakPolarHBondContact O-CB 3.48Å; L488-K491 PolarHBondContact O-N 3.12Å; T489-K491 VanDerWaalsContact C-N 3.31Å; T489-K491 PolarHBondContact O-N 3.39Å; K491-K493 VanDerWaalsContact C-N 3.28Å; K491-K493 PolarHBondContact O-N 2.93Å; K491-E494 PolarHBondContact O-N 2.93Å; K491-L495 VanDerWaalsContact O-CB 3.32Å; K491-L495 WeakPolarHBondContact O-CB 3.19Å; K491-L495 WeakPolarHBondContact O-CG 3.49Å; K491-L495 PolarHBondContact O-N 3.45Å
492S89.3Confident88.6Confident2 Ų264.4 Ų64.41%0.01435%0.345CS..Hα-helixtrans-56.4-45.9176.8176.80000111.2L488 T489 D490 G496 I497L488-S492 PolarHBondContact O-N 3Å; L488-S492 VanDerWaalsContact O-N 3.11Å; T489-S492 WeakPolarHBondContact O-CB 3.33Å; T489-S492 PolarHBondContact O-N 3.26Å; D490-S492 PolarHBondContact O-N 2.82Å; S492-G496 VanDerWaalsContact O-CA 3.31Å; S492-G496 WeakPolarHBondContact O-CA 3.25Å; S492-G496 PolarHBondContact O-N 3.03Å; S492-I497 WeakPolarHBondContact CA-O 3.29Å; S492-I497 WeakPolarHBondContact CB-O 3.49Å; S492-I497 PolarHBondContact O-N 2.86Å; S492-I497 VanDerWaalsContact O-N 3.16Å; S492-I497 PolarHBondContact OG-O 3.11Å
493K84.3Confident89.1Confident173 Ų17363.3 Ų63.375%0.75234%0.338SS*.Hα-helixtrans-72.5-42-179-172.6179.6177.7-174.70112.7D490 K491D490-K493 PolarHBondContact O-N 2.93Å; K491-K493 VanDerWaalsContact C-N 3.28Å; K491-K493 PolarHBondContact O-N 2.93Å
494E88.2Confident89.9Confident156 Ų15658.8 Ų58.873%0.72932%0.317SS*.Hα-helixtrans-66.9-40-179.9-73.4176.3-179.100112.5D490 K491D490-E494 WeakPolarHBondContact O-CG 3.46Å; D490-E494 PolarHBondContact O-N 3.37Å; K491-E494 PolarHBondContact O-N 2.93Å
495L90.2Very high90.6Very high117 Ų11753.8 Ų53.861%0.61328%0.282SS*.Hα-helixtrans-96.7-10.6-175.4-58.9176.6000113.4K491 I497K491-L495 VanDerWaalsContact O-CB 3.32Å; K491-L495 WeakPolarHBondContact O-CB 3.19Å; K491-L495 WeakPolarHBondContact O-CG 3.49Å; K491-L495 PolarHBondContact O-N 3.45Å; L495-I497 VanDerWaalsContact C-N 3.31Å; L495-I497 HydrophobicContact CB-CD1 4.15Å; L495-I497 HydrophobicContact CB-CG1 4.06Å; L495-I497 HydrophobicContact CB-CG2 4.07Å; L495-I497 HydrophobicContact CD1-CD1 3.97Å; L495-I497 PolarHBondContact O-N 3.4Å
496G89.2Confident91Very high43 Ų4353.5 Ų53.544%0.44328%0.277SS..THydrogen-bonded Turntrans64.735.2-176.400000113S492 K545S492-G496 VanDerWaalsContact O-CA 3.31Å; S492-G496 WeakPolarHBondContact O-CA 3.25Å; S492-G496 PolarHBondContact O-N 3.03Å; G496-K545 WeakPolarHBondContact O-CB 3.38Å
497I90.4Very high91.3Very high79 Ų7952.1 Ų52.141%0.40527%0.269SS..  trans-116.2158.4-177.568.6179.8000111.2S492 L495 V499S492-I497 WeakPolarHBondContact CA-O 3.29Å; S492-I497 WeakPolarHBondContact CB-O 3.49Å; S492-I497 PolarHBondContact O-N 2.86Å; S492-I497 VanDerWaalsContact O-N 3.16Å; S492-I497 PolarHBondContact OG-O 3.11Å; L495-I497 VanDerWaalsContact C-N 3.31Å; L495-I497 HydrophobicContact CB-CD1 4.15Å; L495-I497 HydrophobicContact CB-CG1 4.06Å; L495-I497 HydrophobicContact CB-CG2 4.07Å; L495-I497 HydrophobicContact CD1-CD1 3.97Å; L495-I497 PolarHBondContact O-N 3.4Å; I497-V499 HydrophobicContact CD1-CG1 4.39Å; I497-V499 HydrophobicContact CG1-CG1 4.14Å
498N89.4Confident91.4Very high99 Ų9950.5 Ų50.553%0.52926%0.261SS..  trans-74.9141.5166.7-60.1-4.5000109.2V542 L543 D544 K545N498-V542 HydrophobicContact CB-CG1 4.24Å; N498-L543 VanDerWaalsContact CA-O 3.3Å; N498-L543 WeakPolarHBondContact CA-O 3.36Å; N498-D544 WeakPolarHBondContact OD1-CA 3.49Å; N498-K545 PolarHBondContact OD1-N 3.49Å
499V87.4Confident91.7Very high15 Ų1549.3 Ų49.39%0.09126%0.255CS..EExtended strand (participates in β ladder)trans-127149.9171.4-60.30000109.6I480 L488 I497 V542 L543I480-V499 HydrophobicContact CB-CG2 4.29Å; I480-V499 HydrophobicContact CG1-CG2 4.47Å; I480-V499 HydrophobicContact CG2-CG2 4.24Å; L488-V499 HydrophobicContact CB-CB 3.96Å; L488-V499 HydrophobicContact CB-CG1 4.2Å; L488-V499 HydrophobicContact CB-CG2 4.05Å; L488-V499 HydrophobicContact CD1-CB 4.47Å; I497-V499 HydrophobicContact CD1-CG1 4.39Å; I497-V499 HydrophobicContact CG1-CG1 4.14Å; V499-V542 CarbonylContact O-C 3.57Å; V499-V542 VanDerWaalsContact O-CA 3.28Å; V499-V542 WeakPolarHBondContact O-CA 3.42Å; V499-L543 HydrophobicContact CG2-CB 3.83Å; V499-L543 HydrophobicContact CG2-CD2 4.36Å; V499-L543 PolarHBondContact N-O 3.24Å; V499-L543 PolarHBondContact O-N 3.11Å
500E86.5Confident91.9Very high76 Ų7648.4 Ų48.436%0.35525%0.249SC..EExtended strand (participates in β ladder)trans-131.8144.6-180-172.8171.6-171.200110.5S541 V542E500-S541 WeakPolarHBondContact CA-O 3.42Å; E500-V542 HydrophobicContact CB-CG2 3.91Å; E500-V542 HydrophobicContact CG-CG2 3.73Å
501G85Confident92.3Very high2 Ų244.5 Ų44.52%0.02123%0.228CC..EExtended strand (participates in β ladder)trans169.1-153.5174.600000113I480 L481 L503 G540 S541I480-G501 VanDerWaalsContact CG2-N 3.3Å; L481-G501 CarbonylContact O-C 3.43Å; L481-G501 WeakPolarHBondContact O-CA 3.19Å; G501-L503 PolarHBondContact O-N 3Å; G501-G540 CarbonylContact O-C 3.47Å; G501-G540 WeakPolarHBondContact O-CA 3.41Å; G501-S541 PolarHBondContact N-O 3.36Å; G501-S541 VanDerWaalsContact N-O 3.12Å; G501-S541 PolarHBondContact O-N 3Å
502Y90.7Very high92.8Very high9 Ų941 Ų414%0.03521%0.213CC..EExtended strand (participates in β ladder)trans-70.9120.8-179.4-69.5-102.8000110.3I480 L481 E483 V504 R530 F531 L555 L565I480-Y502 WeakPolarHBondContact CA-O 3.28Å; L481-Y502 PolarHBondContact N-O 3.29Å; L481-Y502 WeakPolarHBondContact O-CD2 3.27Å; L481-Y502 PolarHBondContact O-N 3.31Å; E483-Y502 HydrophobicContact CB-CE2 4.4Å; E483-Y502 WeakPolarHBondContact OE2-CE2 3.39Å; E483-Y502 PolarHBondContact OE2-OH 3.45Å; Y502-V504 PolarHBondContact O-N 3.07Å; Y502-R530 VanDerWaalsContact CE1-NH1 3.31Å; Y502-R530 PolarHBondContact OH-NH1 2.83Å; Y502-R530 PolarHBondContact OH-NH2 3.17Å; Y502-F531 AromaticContact CD1-CE2 3.58Å; Y502-F531 HydrophobicContact CD1-CE2 3.58Å; Y502-F531 HydrophobicContact CD1-CZ 4.13Å; Y502-F531 HydrophobicContact CD2-CE2 4.17Å; Y502-F531 HydrophobicContact CD2-CZ 4.06Å; Y502-F531 HydrophobicContact CE1-CE2 4.32Å; Y502-F531 HydrophobicContact CE2-CZ 4.48Å; Y502-F531 AromaticContact CG-CE2 3.56Å; Y502-F531 HydrophobicContact CG-CE2 3.56Å; Y502-F531 AromaticContact CG-CZ 3.94Å; Y502-F531 HydrophobicContact CG-CZ 3.94Å; Y502-L555 HydrophobicContact CD1-CD1 3.04Å; Y502-L555 HydrophobicContact CD1-CD2 3.85Å; Y502-L555 HydrophobicContact CD1-CG 3.99Å; Y502-L555 HydrophobicContact CD2-CD2 4.38Å; Y502-L555 HydrophobicContact CE1-CB 4.17Å; Y502-L555 HydrophobicContact CE1-CD1 3.33Å; Y502-L555 HydrophobicContact CE1-CD2 3.62Å; Y502-L555 HydrophobicContact CE1-CG 3.88Å; Y502-L555 HydrophobicContact CE2-CD2 4.21Å; Y502-L555 HydrophobicContact CG-CD1 3.83Å; Y502-L555 HydrophobicContact CG-CD2 4.15Å; Y502-L565 HydrophobicContact CE2-CD1 4.46Å
503L95.4Very high93.2Very high0 Ų040.9 Ų40.90%021%0.212CC..EExtended strand (participates in β ladder)trans-74.8118.3168.3-178.761.4000109.1F445 L455 A478 I480 G501 F505 A537 D539 F549 I551F445-L503 HydrophobicContact CD1-CD2 3.88Å; F445-L503 HydrophobicContact CE1-CD2 3.42Å; F445-L503 VanDerWaalsContact CE1-CD2 3.42Å; F445-L503 HydrophobicContact CZ-CD2 3.77Å; L455-L503 HydrophobicContact CD1-CD2 4.06Å; A478-L503 HydrophobicContact CB-CD1 4.27Å; I480-L503 HydrophobicContact CD1-CD1 4.21Å; G501-L503 PolarHBondContact O-N 3Å; L503-F505 HydrophobicContact CD2-CZ 4.36Å; L503-F505 HydrophobicContact CG-CZ 4.35Å; L503-A537 WeakPolarHBondContact O-CB 3.39Å; L503-A537 PolarHBondContact O-N 3.44Å; L503-D539 WeakPolarHBondContact CB-O 3.46Å; L503-D539 PolarHBondContact N-O 2.9Å; L503-F549 HydrophobicContact CD1-CD1 3.95Å; L503-F549 HydrophobicContact CD1-CE1 3.85Å; L503-I551 HydrophobicContact CD2-CD1 3.71Å
504V97.3Very high93.9Very high0 Ų033.8 Ų33.80%018%0.181CC..EExtended strand (participates in β ladder)trans-131.6164.5177.6-520000110.7R479 L481 Y502 F531 Y534 Y535 V536R479-V504 HydrophobicContact CB-CG2 3.76Å; R479-V504 PolarHBondContact N-O 3.38Å; R479-V504 PolarHBondContact O-N 2.97Å; L481-V504 HydrophobicContact CD1-CG1 4.1Å; L481-V504 HydrophobicContact CD1-CG2 3.82Å; L481-V504 HydrophobicContact CD2-CG2 4.24Å; L481-V504 HydrophobicContact CG-CG1 4.19Å; L481-V504 HydrophobicContact CG-CG2 3.62Å; Y502-V504 PolarHBondContact O-N 3.07Å; V504-F531 HydrophobicContact CG1-CD2 4.04Å; V504-Y534 HydrophobicContact CB-CD1 4.36Å; V504-Y534 HydrophobicContact CB-CG 4.47Å; V504-Y534 HydrophobicContact CG2-CD1 3.49Å; V504-Y534 VanDerWaalsContact CG2-CD1 3.49Å; V504-Y534 HydrophobicContact CG2-CE1 4.17Å; V504-Y534 HydrophobicContact CG2-CG 3.93Å; V504-Y535 CarbonylContact C-O 3.57Å; V504-Y535 WeakPolarHBondContact CA-O 3.46Å; V504-Y535 WeakPolarHBondContact CB-O 3.38Å; V504-V536 HydrophobicContact CG1-CG2 4.26Å
505F98.3Very high94.4Very high0 Ų028 Ų280%016%0.156CC..EExtended strand (participates in β ladder)trans-122.4124.5174.7-54.8-68.5000110.5F445 M454 I476 D477 A478 L503 W509 Y535 A537F445-F505 HydrophobicContact CE1-CZ 4.12Å; M454-F505 HydrophobicContact CB-CE1 4.15Å; M454-F505 HydrophobicContact CB-CZ 3.79Å; M454-F505 HydrophobicContact CE-CD1 3.82Å; M454-F505 HydrophobicContact CE-CD2 3.85Å; M454-F505 HydrophobicContact CE-CE1 3.68Å; M454-F505 HydrophobicContact CE-CE2 3.74Å; M454-F505 HydrophobicContact CE-CG 3.93Å; M454-F505 HydrophobicContact CE-CZ 3.66Å; M454-F505 HydrophobicContact CG-CE2 4.34Å; M454-F505 HydrophobicContact CG-CZ 4Å; I476-F505 HydrophobicContact CG2-CD1 3.56Å; I476-F505 HydrophobicContact CG2-CE1 3.62Å; D477-F505 WeakPolarHBondContact O-CA 3.33Å; A478-F505 HydrophobicContact CB-CD1 3.96Å; A478-F505 HydrophobicContact CB-CE1 3.85Å; L503-F505 HydrophobicContact CD2-CZ 4.36Å; L503-F505 HydrophobicContact CG-CZ 4.35Å; F505-W509 HydrophobicContact CB-CH2 4.19Å; F505-W509 HydrophobicContact CB-CZ3 3.58Å; F505-W509 AromaticContact CD2-CH2 3.6Å; F505-W509 HydrophobicContact CD2-CH2 3.6Å; F505-W509 AromaticContact CD2-CZ3 3.85Å; F505-W509 HydrophobicContact CD2-CZ3 3.85Å; F505-W509 HydrophobicContact CE2-CH2 4.29Å; F505-W509 HydrophobicContact CG-CH2 4.06Å; F505-W509 AromaticContact CG-CZ3 3.8Å; F505-W509 HydrophobicContact CG-CZ3 3.8Å; F505-Y535 AromaticContact CD2-CD1 3.65Å; F505-Y535 HydrophobicContact CD2-CD1 3.65Å; F505-Y535 HydrophobicContact CD2-CE1 4.23Å; F505-Y535 HydrophobicContact CE2-CD1 4.32Å; F505-Y535 HydrophobicContact CE2-CE1 4.48Å; F505-Y535 PolarHBondContact N-O 3.33Å; F505-Y535 PolarHBondContact O-N 3.38Å; F505-A537 HydrophobicContact CE2-CB 4.11Å
506A97.8Very high94.6Very high22 Ų2222.7 Ų22.718%0.18213%0.128CC..SBendtrans-82.9-15.5-17400000114D477 R479 Y534D477-A506 HydrophobicContact CB-CB 4.12Å; D477-A506 PolarHBondContact O-N 3.45Å; R479-A506 HydrophobicContact CG-CB 4.17Å; A506-Y534 HydrophobicContact CB-CD1 3.82Å; A506-Y534 HydrophobicContact CB-CE1 3.76Å
507K97.8Very high94.9Very high62 Ų6221.8 Ų21.827%0.2711%0.114SC..SBendtrans-136.3150.2-178.4-66179.7-176.5165.90110.8L30 D477L30-K507 PolarHBondContact O-NZ 2.58Å; D477-K507 HydrophobicContact CB-CB 4.09Å; D477-K507 HydrophobicContact CB-CD 4.18Å; D477-K507 HydrophobicContact CB-CG 4.08Å; D477-K507 WeakPolarHBondContact OD2-CD 3.45Å; D477-K507 VanDerWaalsContact OD2-CE 3.29Å; D477-K507 WeakPolarHBondContact OD2-CE 3.24Å; D477-K507 IonicContact OD2-NZ 3.42Å
508P98.1Very high94.9Very high5 Ų522.8 Ų22.83%0.03212%0.119CC..  trans-72.8160.8173.732.6-38.1000111.5L56 Y58 F60 V69 W71 M512L56-P508 HydrophobicContact CD1-CG 3.8Å; L56-P508 HydrophobicContact CD2-CG 4.36Å; Y58-P508 HydrophobicContact CD1-CG 3.6Å; Y58-P508 HydrophobicContact CD2-CG 3.85Å; Y58-P508 HydrophobicContact CE1-CG 3.93Å; Y58-P508 VanDerWaalsContact CE2-CD 3.48Å; Y58-P508 HydrophobicContact CE2-CG 4.16Å; Y58-P508 HydrophobicContact CG-CG 3.57Å; F60-P508 HydrophobicContact CE1-CB 4.15Å; F60-P508 HydrophobicContact CE2-CB 4.39Å; F60-P508 HydrophobicContact CZ-CB 3.67Å; F60-P508 HydrophobicContact CZ-CG 4.39Å; V69-P508 HydrophobicContact CG1-CB 3.66Å; V69-P508 HydrophobicContact CG1-CG 4.37Å; V69-P508 HydrophobicContact CG2-CB 4.25Å; W71-P508 HydrophobicContact CZ2-CG 4.39Å; P508-M512 HydrophobicContact CB-SD 3.58Å; P508-M512 VanDerWaalsContact CB-SD 3.58Å
509W98.4Very high95.1Very high0 Ų021 Ų210%011%0.11CC..  trans-130.5161.1170.457.697.6000109.3W71 Y316 T450 M454 I476 F505 G511 M512 Y535W71-W509 VanDerWaalsContact NE1-C 3.28Å; W71-W509 PolarHBondContact NE1-O 3.03Å; Y316-W509 AromaticContact CE1-CD1 3.51Å; Y316-W509 AromaticContact CE1-NE1 3.96Å; Y316-W509 HydrophobicContact CE2-CB 4.13Å; Y316-W509 AromaticContact CE2-CD1 3.86Å; Y316-W509 HydrophobicContact CE2-CG 4.29Å; Y316-W509 AromaticContact CZ-CD1 3.44Å; Y316-W509 VanDerWaalsContact CZ-CD1 3.44Å; T450-W509 HydrophobicContact CG2-CZ2 3.82Å; T450-W509 PolarHBondContact O-NE1 3.2Å; M454-W509 HydrophobicContact CE-CD2 3.52Å; M454-W509 HydrophobicContact CE-CE3 3.57Å; M454-W509 HydrophobicContact CE-CG 4.34Å; M454-W509 HydrophobicContact CE-CH2 3.47Å; M454-W509 VanDerWaalsContact CE-CH2 3.47Å; M454-W509 HydrophobicContact CE-CZ2 3.38Å; M454-W509 HydrophobicContact CE-CZ3 3.56Å; M454-W509 HydrophobicContact SD-CD2 4Å; M454-W509 HydrophobicContact SD-CG 4.43Å; M454-W509 HydrophobicContact SD-CH2 4.38Å; M454-W509 HydrophobicContact SD-CZ2 3.69Å; I476-W509 HydrophobicContact CD1-CB 3.58Å; I476-W509 HydrophobicContact CD1-CD2 3.94Å; I476-W509 HydrophobicContact CD1-CE3 4.14Å; I476-W509 HydrophobicContact CD1-CG 3.69Å; F505-W509 HydrophobicContact CB-CH2 4.19Å; F505-W509 HydrophobicContact CB-CZ3 3.58Å; F505-W509 AromaticContact CD2-CH2 3.6Å; F505-W509 HydrophobicContact CD2-CH2 3.6Å; F505-W509 AromaticContact CD2-CZ3 3.85Å; F505-W509 HydrophobicContact CD2-CZ3 3.85Å; F505-W509 HydrophobicContact CE2-CH2 4.29Å; F505-W509 HydrophobicContact CG-CH2 4.06Å; F505-W509 AromaticContact CG-CZ3 3.8Å; F505-W509 HydrophobicContact CG-CZ3 3.8Å; W509-G511 PolarHBondContact O-N 3.03Å; W509-M512 HydrophobicContact CD2-CB 4.13Å; W509-M512 HydrophobicContact CG-CB 4.49Å; W509-M512 HydrophobicContact CH2-CB 4.43Å; W509-M512 HydrophobicContact CZ2-CB 3.71Å; W509-M512 WeakPolarHBondContact O-CG 3.29Å; W509-M512 PolarHBondContact O-N 2.63Å; W509-Y535 HydrophobicContact CH2-CD1 4.12Å; W509-Y535 HydrophobicContact CH2-CE1 4.42Å; W509-Y535 HydrophobicContact CH2-CG 4.26Å
510P98.6Very high95.4Very high0 Ų023.8 Ų23.80%012%0.12CC..THydrogen-bonded Turntrans-61.5-39.6-168.3-24.733.1000114.8W37 W71 F72 G312 M512 R514W37-P510 HydrophobicContact CB-CG 4.09Å; W37-P510 HydrophobicContact CD2-CG 3.46Å; W37-P510 VanDerWaalsContact CD2-CG 3.46Å; W37-P510 HydrophobicContact CE3-CG 3.8Å; W37-P510 HydrophobicContact CG-CG 3.6Å; W37-P510 HydrophobicContact CZ2-CG 4.42Å; W37-P510 HydrophobicContact CZ3-CG 4.41Å; W71-P510 HydrophobicContact CD2-CB 4.09Å; W71-P510 HydrophobicContact CD2-CG 3.95Å; W71-P510 HydrophobicContact CE3-CB 4.45Å; W71-P510 HydrophobicContact CE3-CG 3.99Å; W71-P510 HydrophobicContact CG-CB 4.17Å; W71-P510 HydrophobicContact CH2-CG 4.22Å; W71-P510 HydrophobicContact CZ2-CG 4.19Å; W71-P510 HydrophobicContact CZ3-CG 4.13Å; F72-P510 HydrophobicContact CE2-CB 4.3Å; G312-P510 CarbonylContact C-O 3.59Å; G312-P510 VanDerWaalsContact CA-O 3.31Å; G312-P510 WeakPolarHBondContact CA-O 3.36Å; G312-P510 CarbonylContact O-C 3.6Å; G312-P510 WeakPolarHBondContact O-CB 3.39Å; P510-M512 PolarHBondContact O-N 3.05Å; P510-R514 PolarHBondContact O-NH1 3.18Å; P510-R514 PolarHBondContact O-NH2 3.09Å
511G98.4Very high95.8Very high0 Ų026.6 Ų26.60%013%0.133CC..THydrogen-bonded Turntrans-83.83-173.600000116.3H308 T450 G451 W509H308-G511 PolarHBondContact CE1-O 2.72Å; H308-G511 PolarHBondContact ND1-O 3.27Å; H308-G511 VanDerWaalsContact ND1-O 3.14Å; T450-G511 CarbonylContact C-O 3.5Å; T450-G511 CarbonylContact O-C 3.45Å; T450-G511 VanDerWaalsContact O-O 3.06Å; G451-G511 WeakPolarHBondContact CA-O 3.44Å; W509-G511 PolarHBondContact O-N 3.03Å
512M98.5Very high96Very high1 Ų128 Ų281%0.00514%0.139CC..SBendtrans-66.2151.2177.971.7179.2-79.200112.2F60 V69 P508 W509 P510 R514 F528 Y535F60-M512 HydrophobicContact CE1-CE 3.93Å; F60-M512 HydrophobicContact CE1-SD 4.21Å; F60-M512 HydrophobicContact CZ-CE 3.97Å; F60-M512 HydrophobicContact CZ-SD 3.92Å; V69-M512 HydrophobicContact CB-CE 4.38Å; V69-M512 HydrophobicContact CB-SD 4.11Å; V69-M512 HydrophobicContact CG1-CG 4.26Å; V69-M512 HydrophobicContact CG1-SD 3.8Å; V69-M512 HydrophobicContact CG2-CE 3.62Å; V69-M512 HydrophobicContact CG2-SD 3.68Å; P508-M512 HydrophobicContact CB-SD 3.58Å; P508-M512 VanDerWaalsContact CB-SD 3.58Å; W509-M512 HydrophobicContact CD2-CB 4.13Å; W509-M512 HydrophobicContact CG-CB 4.49Å; W509-M512 HydrophobicContact CH2-CB 4.43Å; W509-M512 HydrophobicContact CZ2-CB 3.71Å; W509-M512 WeakPolarHBondContact O-CG 3.29Å; W509-M512 PolarHBondContact O-N 2.63Å; P510-M512 PolarHBondContact O-N 3.05Å; M512-R514 PolarHBondContact O-NH1 2.73Å; M512-F528 HydrophobicContact CE-CZ 4.3Å; M512-Y535 HydrophobicContact CE-CD2 4.49Å
513M98.2Very high96.2Very high0 Ų027.5 Ų27.50%014%0.138CC..  trans-56.2155.1170.968.9172.6164.800111.8V306 V307 E449 F523 Y527 Y535V306-M513 HydrophobicContact CG1-CB 3.45Å; V306-M513 VanDerWaalsContact CG1-CB 3.45Å; V306-M513 HydrophobicContact CG1-CG 4.15Å; V306-M513 HydrophobicContact CG1-SD 3.75Å; V306-M513 HydrophobicContact CG2-SD 4.36Å; V307-M513 CarbonylContact O-C 3.59Å; V307-M513 VanDerWaalsContact O-CA 3.27Å; V307-M513 WeakPolarHBondContact O-CA 3.43Å; V307-M513 WeakPolarHBondContact O-CB 3.45Å; E449-M513 HydrophobicContact CB-CE 3.69Å; E449-M513 HydrophobicContact CB-CG 4.31Å; E449-M513 HydrophobicContact CB-SD 3.86Å; E449-M513 HydrophobicContact CG-CE 3.56Å; E449-M513 HydrophobicContact CG-SD 3.64Å; E449-M513 PolarHBondContact O-N 3.14Å; M513-F523 HydrophobicContact CE-CD2 3.76Å; M513-F523 HydrophobicContact CE-CE2 3.61Å; M513-F523 HydrophobicContact CG-CE2 4.02Å; M513-F523 HydrophobicContact SD-CD2 4.07Å; M513-F523 HydrophobicContact SD-CE2 4.02Å; M513-Y527 HydrophobicContact CE-CD1 3.9Å; M513-Y527 HydrophobicContact CE-CD2 3.37Å; M513-Y527 HydrophobicContact CE-CE1 3.81Å; M513-Y527 HydrophobicContact CE-CE2 3.29Å; M513-Y527 HydrophobicContact CE-CG 3.7Å; M513-Y527 HydrophobicContact SD-CE2 4.27Å; M513-Y535 HydrophobicContact CE-CE2 3.71Å
514R98.2Very high96.2Very high24 Ų2429.9 Ų29.99%0.09115%0.148CC..  trans-97.2-30.7175.9-63.9-50.7-167.9-102.3-3.9114.1V69 E288 V307 T309 P510 M512 F523V69-R514 VanDerWaalsContact O-CD 3.24Å; V69-R514 WeakPolarHBondContact O-CD 3.43Å; V69-R514 PolarHBondContact O-NE 3.19Å; E288-R514 IonicContact OE1-CZ 3.84Å; E288-R514 IonicContact OE1-NE 2.95Å; E288-R514 PolarHBondContact OE1-NE 2.81Å; E288-R514 IonicContact OE1-NH2 2.96Å; E288-R514 PolarHBondContact OE1-NH2 3.29Å; E288-R514 WeakPolarHBondContact OE2-CD 3.16Å; E288-R514 IonicContact OE2-CZ 3.77Å; E288-R514 IonicContact OE2-NE 3.37Å; E288-R514 PolarHBondContact OE2-NE 3Å; E288-R514 IonicContact OE2-NH2 2.71Å; V307-R514 PolarHBondContact O-N 2.77Å; T309-R514 HydrophobicContact CG2-CB 4.23Å; T309-R514 HydrophobicContact CG2-CG 3.41Å; T309-R514 VanDerWaalsContact CG2-CG 3.41Å; T309-R514 PolarHBondContact OG1-NE 3.27Å; T309-R514 PolarHBondContact OG1-NH2 3.31Å; P510-R514 PolarHBondContact O-NH1 3.18Å; P510-R514 PolarHBondContact O-NH2 3.09Å; M512-R514 PolarHBondContact O-NH1 2.73Å; R514-F523 WeakPolarHBondContact O-CE1 3.12Å; R514-F523 WeakPolarHBondContact O-CZ 3.34Å
515T97.6Very high96Very high35 Ų3532.3 Ų32.322%0.21517%0.166CC..EExtended strand (participates in β ladder)trans-167.1174.5179.1-171.30000110.7V307V307-T515 HydrophobicContact CB-CG2 4.08Å; V307-T515 HydrophobicContact CG2-CG2 3.89Å; V307-T515 PolarHBondContact N-O 3.31Å
516I95.6Very high95.5Very high4 Ų434.8 Ų34.82%0.02118%0.181CC..EExtended strand (participates in β ladder)trans-88.7130.6155.5-60.8174.2000108.3K304 G305 N518 N519 L522 F523 Y527K304-I516 HydrophobicContact CB-CD1 4.16Å; K304-I516 HydrophobicContact CB-CG1 4.46Å; K304-I516 HydrophobicContact CB-CG2 4.26Å; K304-I516 HydrophobicContact CD-CD1 3.81Å; K304-I516 HydrophobicContact CG-CD1 4.09Å; G305-I516 CarbonylContact O-C 3.36Å; G305-I516 WeakPolarHBondContact O-CA 3.26Å; I516-N518 PolarHBondContact O-N 2.88Å; I516-N519 HydrophobicContact CG2-CB 4.05Å; I516-N519 CarbonylContact O-C 3.5Å; I516-N519 PolarHBondContact O-N 3.42Å; I516-L522 HydrophobicContact CD1-CB 3.9Å; I516-L522 HydrophobicContact CD1-CD2 3.73Å; I516-L522 HydrophobicContact CD1-CG 3.58Å; I516-F523 HydrophobicContact CB-CB 4.25Å; I516-F523 HydrophobicContact CD1-CB 4.3Å; I516-F523 HydrophobicContact CG1-CB 4Å; I516-Y527 HydrophobicContact CD1-CE2 4.05Å; I516-Y527 HydrophobicContact CG1-CE2 4.41Å
517N95.2Very high95.3Very high25 Ų2534 Ų3413%0.13417%0.173CC..THydrogen-bonded Turntrans-55.5131.7178.7-178.550.2000111D180 I293 G305 V307 N519D180-N517 PolarHBondContact O-ND2 2.72Å; D180-N517 PolarHBondContact OD2-ND2 2.56Å; I293-N517 HydrophobicContact CD1-CB 4.27Å; I293-N517 HydrophobicContact CG2-CB 4.27Å; G305-N517 WeakPolarHBondContact O-CB 3.16Å; G305-N517 PolarHBondContact O-N 3.27Å; V307-N517 HydrophobicContact CG2-CB 3.82Å; N517-N519 PolarHBondContact O-N 3.29Å
518N90.6Very high95.3Very high99 Ų9931.1 Ų31.153%0.52916%0.16SC..THydrogen-bonded Turntrans51.216.7-178.3-59.6-56.5000115.7D180 I516D180-N518 PolarHBondContact O-ND2 3.16Å; I516-N518 PolarHBondContact O-N 2.88Å
519N92.9Very high95.2Very high63 Ų6337.5 Ų37.534%0.33719%0.188SC..  trans-154.869.4-176.4-162.9-18.1000112.4I516 N517 E521 L522 F523I516-N519 HydrophobicContact CG2-CB 4.05Å; I516-N519 CarbonylContact O-C 3.5Å; I516-N519 PolarHBondContact O-N 3.42Å; N517-N519 PolarHBondContact O-N 3.29Å; N519-E521 VanDerWaalsContact C-N 3.31Å; N519-E521 PolarHBondContact O-N 2.84Å; N519-L522 HydrophobicContact CB-CB 4.21Å; N519-L522 PolarHBondContact O-N 3.44Å; N519-L522 WeakPolarHBondContact OD1-CB 3.44Å; N519-L522 PolarHBondContact OD1-N 3.19Å; N519-L522 VanDerWaalsContact OD1-N 3.09Å; N519-F523 PolarHBondContact O-N 2.86Å
520Y94.2Very high94.9Very high73 Ų7342.9 Ų42.929%0.28621%0.208SC..Hα-helixtrans-64.8-35.4-178.7176.5-95.1000112.5P66 I67 L522 F523 E524P66-Y520 VanDerWaalsContact C-OH 3.31Å; P66-Y520 WeakPolarHBondContact CA-OH 3.33Å; P66-Y520 WeakPolarHBondContact CB-OH 3.4Å; I67-Y520 WeakPolarHBondContact CA-OH 3.44Å; I67-Y520 PolarHBondContact N-OH 2.76Å; I67-Y520 WeakPolarHBondContact O-CE2 3.11Å; I67-Y520 PolarHBondContact O-OH 3.22Å; Y520-L522 VanDerWaalsContact C-N 3.28Å; Y520-L522 PolarHBondContact O-N 3.5Å; Y520-F523 HydrophobicContact CD2-CD1 4.28Å; Y520-F523 HydrophobicContact CE2-CD1 4.12Å; Y520-F523 VanDerWaalsContact O-CB 3.31Å; Y520-F523 WeakPolarHBondContact O-CB 3.43Å; Y520-F523 PolarHBondContact O-N 3.16Å; Y520-E524 PolarHBondContact O-N 2.81Å
521E94Very high94.8Very high135 Ų13543.7 Ų43.763%0.63121%0.212SC*.Hα-helixtrans-63.5-36.4179.2-63.172.7-160.600111.3N519 F523 S525N519-E521 VanDerWaalsContact C-N 3.31Å; N519-E521 PolarHBondContact O-N 2.84Å; E521-F523 VanDerWaalsContact C-N 3.34Å; E521-S525 VanDerWaalsContact O-CB 3.24Å; E521-S525 WeakPolarHBondContact O-CB 3.16Å; E521-S525 PolarHBondContact O-N 2.98Å; E521-S525 PolarHBondContact O-OG 2.92Å
522L90.6Very high94.7Very high30 Ų3045.3 Ų45.316%0.15722%0.222CC..Hα-helixtrans-66.8-36.4173.5-172.566.2000111.6K304 I516 N519 Y520 S525 V526K304-L522 HydrophobicContact CD-CD2 4.17Å; K304-L522 HydrophobicContact CG-CD2 3.89Å; I516-L522 HydrophobicContact CD1-CB 3.9Å; I516-L522 HydrophobicContact CD1-CD2 3.73Å; I516-L522 HydrophobicContact CD1-CG 3.58Å; N519-L522 HydrophobicContact CB-CB 4.21Å; N519-L522 PolarHBondContact O-N 3.44Å; N519-L522 WeakPolarHBondContact OD1-CB 3.44Å; N519-L522 PolarHBondContact OD1-N 3.19Å; N519-L522 VanDerWaalsContact OD1-N 3.09Å; Y520-L522 VanDerWaalsContact C-N 3.28Å; Y520-L522 PolarHBondContact O-N 3.5Å; L522-S525 WeakPolarHBondContact CA-OG 3.16Å; L522-S525 PolarHBondContact O-OG 3.31Å; L522-V526 HydrophobicContact CD1-CG2 3.6Å; L522-V526 HydrophobicContact CG-CG2 4.02Å; L522-V526 VanDerWaalsContact O-CB 3.28Å; L522-V526 WeakPolarHBondContact O-CB 3.45Å; L522-V526 WeakPolarHBondContact O-CG2 3.2Å; L522-V526 PolarHBondContact O-N 3.42Å
523F94.3Very high94.7Very high0 Ų046.4 Ų46.40%023%0.234CC..Hα-helixtrans-62.8-50.6176.2168.9-110.1000111.5I67 M513 R514 I516 N519 Y520 E521 Y527 F528I67-F523 HydrophobicContact CB-CE1 4.27Å; I67-F523 HydrophobicContact CG2-CE1 3.65Å; I67-F523 HydrophobicContact CG2-CZ 4.17Å; M513-F523 HydrophobicContact CE-CD2 3.76Å; M513-F523 HydrophobicContact CE-CE2 3.61Å; M513-F523 HydrophobicContact CG-CE2 4.02Å; M513-F523 HydrophobicContact SD-CD2 4.07Å; M513-F523 HydrophobicContact SD-CE2 4.02Å; R514-F523 WeakPolarHBondContact O-CE1 3.12Å; R514-F523 WeakPolarHBondContact O-CZ 3.34Å; I516-F523 HydrophobicContact CB-CB 4.25Å; I516-F523 HydrophobicContact CD1-CB 4.3Å; I516-F523 HydrophobicContact CG1-CB 4Å; N519-F523 PolarHBondContact O-N 2.86Å; Y520-F523 HydrophobicContact CD2-CD1 4.28Å; Y520-F523 HydrophobicContact CE2-CD1 4.12Å; Y520-F523 VanDerWaalsContact O-CB 3.31Å; Y520-F523 WeakPolarHBondContact O-CB 3.43Å; Y520-F523 PolarHBondContact O-N 3.16Å; E521-F523 VanDerWaalsContact C-N 3.34Å; F523-Y527 AromaticContact CD2-CD2 3.88Å; F523-Y527 HydrophobicContact CD2-CD2 3.88Å; F523-Y527 HydrophobicContact CD2-CE2 4.37Å; F523-Y527 HydrophobicContact CE2-CD2 4.48Å; F523-Y527 VanDerWaalsContact O-CD2 3.26Å; F523-Y527 WeakPolarHBondContact O-CD2 3.43Å; F523-Y527 PolarHBondContact O-N 3.42Å; F523-F528 HydrophobicContact CD1-CE2 4.47Å; F523-F528 HydrophobicContact CD2-CE2 4.33Å; F523-F528 AromaticContact CE1-CE2 3.87Å; F523-F528 HydrophobicContact CE1-CE2 3.87Å; F523-F528 AromaticContact CE2-CE2 3.71Å; F523-F528 HydrophobicContact CE2-CE2 3.71Å; F523-F528 HydrophobicContact CE2-CZ 4.4Å; F523-F528 HydrophobicContact CZ-CD2 4.46Å; F523-F528 AromaticContact CZ-CE2 3.44Å; F523-F528 HydrophobicContact CZ-CE2 3.44Å; F523-F528 VanDerWaalsContact CZ-CE2 3.44Å; F523-F528 AromaticContact CZ-CZ 3.99Å; F523-F528 HydrophobicContact CZ-CZ 3.99Å
524E95.7Very high94.7Very high49 Ų4949.2 Ų49.223%0.22925%0.245CC..Hα-helixtrans-63.5-45.8178-178.2171.6118.200111.9C62 I67 Y520 V526 F528 K529C62-E524 HydrophobicContact CB-CG 3.96Å; C62-E524 WeakPolarHBondContact CB-OE1 3.41Å; I67-E524 HydrophobicContact CG1-CB 4.27Å; I67-E524 HydrophobicContact CG1-CG 3.7Å; Y520-E524 PolarHBondContact O-N 2.81Å; E524-V526 PolarHBondContact O-N 2.92Å; E524-F528 PolarHBondContact O-N 2.94Å; E524-K529 PolarHBondContact O-N 3.05Å
525S92.6Very high94.7Very high52 Ų5248 Ų4836%0.36424%0.24SC..Hα-helixtrans-66.8-38.6-175.359.80000113.9E521 L522E521-S525 VanDerWaalsContact O-CB 3.24Å; E521-S525 WeakPolarHBondContact O-CB 3.16Å; E521-S525 PolarHBondContact O-N 2.98Å; E521-S525 PolarHBondContact O-OG 2.92Å; L522-S525 WeakPolarHBondContact CA-OG 3.16Å; L522-S525 PolarHBondContact O-OG 3.31Å
526V88Confident94.6Very high52 Ų5246.8 Ų46.832%0.31523%0.233SC..Hα-helixtrans-77-41.7-1781730000111.6L522 E524L522-V526 HydrophobicContact CD1-CG2 3.6Å; L522-V526 HydrophobicContact CG-CG2 4.02Å; L522-V526 VanDerWaalsContact O-CB 3.28Å; L522-V526 WeakPolarHBondContact O-CB 3.45Å; L522-V526 WeakPolarHBondContact O-CG2 3.2Å; L522-V526 PolarHBondContact O-N 3.42Å; E524-V526 PolarHBondContact O-N 2.92Å
527Y94.8Very high94.4Very high6 Ų646.8 Ų46.82%0.02423%0.233CC..Hα-helixtrans-106.9-17.9-165.3-57.4-75.4000114.9K304 E449 M513 I516 F523 Y535 V536K304-Y527 PolarHBondContact NZ-OH 3.14Å; E449-Y527 HydrophobicContact CG-CE1 3.81Å; E449-Y527 VanDerWaalsContact CG-OH 3.28Å; E449-Y527 WeakPolarHBondContact CG-OH 3.48Å; E449-Y527 PolarHBondContact OE1-OH 3.29Å; M513-Y527 HydrophobicContact CE-CD1 3.9Å; M513-Y527 HydrophobicContact CE-CD2 3.37Å; M513-Y527 HydrophobicContact CE-CE1 3.81Å; M513-Y527 HydrophobicContact CE-CE2 3.29Å; M513-Y527 HydrophobicContact CE-CG 3.7Å; M513-Y527 HydrophobicContact SD-CE2 4.27Å; I516-Y527 HydrophobicContact CD1-CE2 4.05Å; I516-Y527 HydrophobicContact CG1-CE2 4.41Å; F523-Y527 AromaticContact CD2-CD2 3.88Å; F523-Y527 HydrophobicContact CD2-CD2 3.88Å; F523-Y527 HydrophobicContact CD2-CE2 4.37Å; F523-Y527 HydrophobicContact CE2-CD2 4.48Å; F523-Y527 VanDerWaalsContact O-CD2 3.26Å; F523-Y527 WeakPolarHBondContact O-CD2 3.43Å; F523-Y527 PolarHBondContact O-N 3.42Å; Y527-Y535 AromaticContact CD1-CE2 3.71Å; Y527-Y535 HydrophobicContact CD1-CE2 3.71Å; Y527-Y535 AromaticContact CD1-CZ 3.66Å; Y527-Y535 WeakPolarHBondContact CD1-OH 3.43Å; Y527-Y535 AromaticContact CG-CE2 3.86Å; Y527-Y535 HydrophobicContact CG-CE2 3.86Å; Y527-V536 PolarHBondContact O-N 2.82Å
528F97.3Very high94.1Very high0 Ų046.1 Ų46.10%023%0.232CC..THydrogen-bonded Turntrans-130.4-23.6-172-60.4-84.2000114.2F60 I67 M512 F523 E524 R530 F531 P532 Y534 Y535F60-F528 HydrophobicContact CB-CD1 4.24Å; F60-F528 HydrophobicContact CB-CE1 4.3Å; F60-F528 HydrophobicContact CD1-CD1 4.12Å; F60-F528 AromaticContact CD1-CE1 3.39Å; F60-F528 HydrophobicContact CD1-CE1 3.39Å; F60-F528 HydrophobicContact CD1-CZ 4.14Å; F60-F528 HydrophobicContact CD2-CE1 4.27Å; F60-F528 AromaticContact CE1-CE1 3.53Å; F60-F528 HydrophobicContact CE1-CE1 3.53Å; F60-F528 AromaticContact CE1-CZ 3.94Å; F60-F528 HydrophobicContact CE1-CZ 3.94Å; F60-F528 HydrophobicContact CE2-CE1 4.41Å; F60-F528 HydrophobicContact CG-CD1 4.2Å; F60-F528 AromaticContact CG-CE1 3.76Å; F60-F528 HydrophobicContact CG-CE1 3.76Å; F60-F528 HydrophobicContact CZ-CE1 4.07Å; I67-F528 HydrophobicContact CB-CD2 4.36Å; I67-F528 HydrophobicContact CD1-CB 3.79Å; I67-F528 HydrophobicContact CD1-CD1 4.14Å; I67-F528 HydrophobicContact CD1-CG 3.9Å; I67-F528 HydrophobicContact CG1-CB 3.88Å; I67-F528 HydrophobicContact CG1-CD2 4.07Å; I67-F528 HydrophobicContact CG1-CG 3.89Å; I67-F528 HydrophobicContact CG2-CD1 4.13Å; I67-F528 HydrophobicContact CG2-CD2 3.67Å; I67-F528 HydrophobicContact CG2-CE1 4.04Å; I67-F528 HydrophobicContact CG2-CE2 3.58Å; I67-F528 HydrophobicContact CG2-CG 3.93Å; I67-F528 HydrophobicContact CG2-CZ 3.74Å; M512-F528 HydrophobicContact CE-CZ 4.3Å; F523-F528 HydrophobicContact CD1-CE2 4.47Å; F523-F528 HydrophobicContact CD2-CE2 4.33Å; F523-F528 AromaticContact CE1-CE2 3.87Å; F523-F528 HydrophobicContact CE1-CE2 3.87Å; F523-F528 AromaticContact CE2-CE2 3.71Å; F523-F528 HydrophobicContact CE2-CE2 3.71Å; F523-F528 HydrophobicContact CE2-CZ 4.4Å; F523-F528 HydrophobicContact CZ-CD2 4.46Å; F523-F528 AromaticContact CZ-CE2 3.44Å; F523-F528 HydrophobicContact CZ-CE2 3.44Å; F523-F528 VanDerWaalsContact CZ-CE2 3.44Å; F523-F528 AromaticContact CZ-CZ 3.99Å; F523-F528 HydrophobicContact CZ-CZ 3.99Å; E524-F528 PolarHBondContact O-N 2.94Å; F528-R530 PolarHBondContact O-N 3.42Å; F528-F531 CarbonylContact O-C 3.53Å; F528-P532 WeakPolarHBondContact O-CA 3.39Å; F528-Y534 WeakPolarHBondContact CD1-O 3.4Å; F528-Y535 HydrophobicContact CE1-CD2 4.05Å; F528-Y535 HydrophobicContact CE2-CD2 4.2Å; F528-Y535 AromaticContact CZ-CD2 3.63Å; F528-Y535 HydrophobicContact CZ-CD2 3.63Å; F528-Y535 HydrophobicContact CZ-CE2 4.48Å
529K95Very high93.9Very high140 Ų14042.1 Ų42.161%0.60921%0.211SC*.SBendtrans-68.6-33.6-174.4-172.1171.1-175.6172.80113.9E524E524-K529 PolarHBondContact O-N 3.05Å
530R93Very high93.6Very high113 Ų11339.1 Ų39.143%0.42619%0.194SC..SBendtrans-65.4-46.5-177.4-176.6174.4-171.7143.210.9112.1E483 Y502 F528 V536E483-R530 VanDerWaalsContact CD-NH2 3.29Å; E483-R530 IonicContact OE1-CZ 3.75Å; E483-R530 IonicContact OE1-NH2 3.04Å; E483-R530 PolarHBondContact OE1-NH2 3.32Å; E483-R530 IonicContact OE2-NH2 2.7Å; E483-R530 PolarHBondContact OE2-NH2 2.85Å; Y502-R530 VanDerWaalsContact CE1-NH1 3.31Å; Y502-R530 PolarHBondContact OH-NH1 2.83Å; Y502-R530 PolarHBondContact OH-NH2 3.17Å; F528-R530 PolarHBondContact O-N 3.42Å; R530-V536 HydrophobicContact CB-CG2 4.38Å
531F95.6Very high93.4Very high17 Ų1735.6 Ų35.68%0.07518%0.181CC..SBendtrans-129.483.6178.3-58.6-57.9000109.6L481 Y502 V504 F528 G533 Y534 V536L481-F531 HydrophobicContact CD1-CB 3.85Å; L481-F531 HydrophobicContact CD1-CD1 4.07Å; L481-F531 HydrophobicContact CD1-CD2 3.91Å; L481-F531 HydrophobicContact CD1-CE2 4.46Å; L481-F531 HydrophobicContact CD1-CG 3.68Å; Y502-F531 AromaticContact CD1-CE2 3.58Å; Y502-F531 HydrophobicContact CD1-CE2 3.58Å; Y502-F531 HydrophobicContact CD1-CZ 4.13Å; Y502-F531 HydrophobicContact CD2-CE2 4.17Å; Y502-F531 HydrophobicContact CD2-CZ 4.06Å; Y502-F531 HydrophobicContact CE1-CE2 4.32Å; Y502-F531 HydrophobicContact CE2-CZ 4.48Å; Y502-F531 AromaticContact CG-CE2 3.56Å; Y502-F531 HydrophobicContact CG-CE2 3.56Å; Y502-F531 AromaticContact CG-CZ 3.94Å; Y502-F531 HydrophobicContact CG-CZ 3.94Å; V504-F531 HydrophobicContact CG1-CD2 4.04Å; F528-F531 CarbonylContact O-C 3.53Å; F531-G533 PolarHBondContact O-N 2.88Å; F531-Y534 HydrophobicContact CB-CD2 4.18Å; F531-Y534 PolarHBondContact O-N 3.31Å; F531-V536 HydrophobicContact CB-CG2 4.28Å; F531-V536 HydrophobicContact CD2-CG2 3.77Å; F531-V536 HydrophobicContact CG-CG2 4.48Å
532P97.4Very high93.2Very high34 Ų3430.4 Ų30.422%0.22116%0.158CC..THydrogen-bonded Turntrans-56.9129.8-178.2-25.234.5000112D61 R63 F528D61-P532 WeakPolarHBondContact OD1-CB 3.36Å; R63-P532 HydrophobicContact CG-CB 4.32Å; R63-P532 HydrophobicContact CG-CG 4.48Å; F528-P532 WeakPolarHBondContact O-CA 3.39Å
533G97.8Very high93.3Very high24 Ų2429.4 Ų29.425%0.24715%0.153CC..THydrogen-bonded Turntrans102.1-10.3-171.700000113.8F60 F531F60-G533 WeakPolarHBondContact O-CA 3.28Å; F60-G533 PolarHBondContact O-N 3.32Å; F531-G533 PolarHBondContact O-N 2.88Å
534Y98.3Very high93.2Very high58 Ų5830 Ų3023%0.22716%0.156CC..SBendtrans-127.3149.1179.8-58.5-93.4000111.5R479 L481 V504 A506 F528 F531R479-Y534 HydrophobicContact CG-CE1 4.28Å; L481-Y534 HydrophobicContact CD1-CD1 4.48Å; L481-Y534 HydrophobicContact CD1-CD2 3.95Å; L481-Y534 HydrophobicContact CD1-CE2 4.07Å; L481-Y534 HydrophobicContact CD1-CG 4.16Å; L481-Y534 HydrophobicContact CD2-CE1 4.38Å; V504-Y534 HydrophobicContact CB-CD1 4.36Å; V504-Y534 HydrophobicContact CB-CG 4.47Å; V504-Y534 HydrophobicContact CG2-CD1 3.49Å; V504-Y534 VanDerWaalsContact CG2-CD1 3.49Å; V504-Y534 HydrophobicContact CG2-CE1 4.17Å; V504-Y534 HydrophobicContact CG2-CG 3.93Å; A506-Y534 HydrophobicContact CB-CD1 3.82Å; A506-Y534 HydrophobicContact CB-CE1 3.76Å; F528-Y534 WeakPolarHBondContact CD1-O 3.4Å; F531-Y534 HydrophobicContact CB-CD2 4.18Å; F531-Y534 PolarHBondContact O-N 3.31Å
535Y98.3Very high93Very high0 Ų034.1 Ų34.10%017%0.173CC..EExtended strand (participates in β ladder)trans-83.7126.2161.3175.7-82.1000109.5E449 V504 F505 W509 M512 M513 Y527 F528 A537E449-Y535 WeakPolarHBondContact CB-OH 3.33Å; V504-Y535 CarbonylContact C-O 3.57Å; V504-Y535 WeakPolarHBondContact CA-O 3.46Å; V504-Y535 WeakPolarHBondContact CB-O 3.38Å; F505-Y535 AromaticContact CD2-CD1 3.65Å; F505-Y535 HydrophobicContact CD2-CD1 3.65Å; F505-Y535 HydrophobicContact CD2-CE1 4.23Å; F505-Y535 HydrophobicContact CE2-CD1 4.32Å; F505-Y535 HydrophobicContact CE2-CE1 4.48Å; F505-Y535 PolarHBondContact N-O 3.33Å; F505-Y535 PolarHBondContact O-N 3.38Å; W509-Y535 HydrophobicContact CH2-CD1 4.12Å; W509-Y535 HydrophobicContact CH2-CE1 4.42Å; W509-Y535 HydrophobicContact CH2-CG 4.26Å; M512-Y535 HydrophobicContact CE-CD2 4.49Å; M513-Y535 HydrophobicContact CE-CE2 3.71Å; Y527-Y535 AromaticContact CD1-CE2 3.71Å; Y527-Y535 HydrophobicContact CD1-CE2 3.71Å; Y527-Y535 AromaticContact CD1-CZ 3.66Å; Y527-Y535 WeakPolarHBondContact CD1-OH 3.43Å; Y527-Y535 AromaticContact CG-CE2 3.86Å; Y527-Y535 HydrophobicContact CG-CE2 3.86Å; F528-Y535 HydrophobicContact CE1-CD2 4.05Å; F528-Y535 HydrophobicContact CE2-CD2 4.2Å; F528-Y535 AromaticContact CZ-CD2 3.63Å; F528-Y535 HydrophobicContact CZ-CD2 3.63Å; F528-Y535 HydrophobicContact CZ-CE2 4.48Å; Y535-A537 HydrophobicContact CE1-CB 4.46Å
536V96.1Very high92.8Very high9 Ų936 Ų366%0.05518%0.179CC..EExtended strand (participates in β ladder)trans-95.3114.9179.3-174.80000110.1V504 Y527 R530 F531 G538V504-V536 HydrophobicContact CG1-CG2 4.26Å; Y527-V536 PolarHBondContact O-N 2.82Å; R530-V536 HydrophobicContact CB-CG2 4.38Å; F531-V536 HydrophobicContact CB-CG2 4.28Å; F531-V536 HydrophobicContact CD2-CG2 3.77Å; F531-V536 HydrophobicContact CG-CG2 4.48Å; V536-G538 VanDerWaalsContact C-N 3.25Å; V536-G538 PolarHBondContact O-N 2.97Å
537A91.8Very high93Very high3 Ų334.8 Ų34.83%0.02518%0.177CC..EExtended strand (participates in β ladder)trans-68.1-27.2179.100000112.6F445 Q447 L503 F505 Y535 D539 R554F445-A537 HydrophobicContact CZ-CB 4.23Å; Q447-A537 PolarHBondContact NE2-O 3.05Å; Q447-A537 PolarHBondContact OE1-O 2.88Å; L503-A537 WeakPolarHBondContact O-CB 3.39Å; L503-A537 PolarHBondContact O-N 3.44Å; F505-A537 HydrophobicContact CE2-CB 4.11Å; Y535-A537 HydrophobicContact CE1-CB 4.46Å; A537-D539 VanDerWaalsContact C-N 3.26Å; A537-R554 PolarHBondContact O-NH1 3.1Å
538G87.5Confident93Very high11 Ų1135 Ų3511%0.11318%0.179CC..EExtended strand (participates in β ladder)trans78.913.1-172.300000113.2V536 R554 L555V536-G538 VanDerWaalsContact C-N 3.25Å; V536-G538 PolarHBondContact O-N 2.97Å; G538-R554 PolarHBondContact O-NE 3.39Å; G538-R554 PolarHBondContact O-NH1 3.01Å; G538-R554 VanDerWaalsContact O-NH1 3.16Å; G538-L555 PolarHBondContact O-N 2.88Å
539D87.7Confident93Very high15 Ų1535.4 Ų35.48%0.0818%0.181CC..EExtended strand (participates in β ladder)trans-115.5148.2173.5-66.2-103000108.7F445 Q447 L503 A537 G553 R554 L555F445-D539 HydrophobicContact CE2-CB 3.94Å; F445-D539 HydrophobicContact CZ-CB 3.93Å; Q447-D539 PolarHBondContact NE2-OD2 3.43Å; L503-D539 WeakPolarHBondContact CB-O 3.46Å; L503-D539 PolarHBondContact N-O 2.9Å; A537-D539 VanDerWaalsContact C-N 3.26Å; D539-G553 CarbonylContact C-O 3.54Å; D539-G553 VanDerWaalsContact CA-O 3.28Å; D539-G553 WeakPolarHBondContact CA-O 3.49Å; D539-R554 WeakPolarHBondContact OD1-CD 3.5Å; D539-R554 IonicContact OD2-CZ 2.6Å; D539-R554 IonicContact OD2-NH1 2.83Å; D539-R554 PolarHBondContact OD2-NH1 2.94Å; D539-L555 VanDerWaalsContact O-CD1 3.25Å; D539-L555 WeakPolarHBondContact O-CD1 3.28Å
540G85.2Confident92.9Very high0 Ų031.2 Ų31.20%016%0.161CC..EExtended strand (participates in β ladder)trans-102.3159.7169.600000110.9G501 T552 G553 M558G501-G540 CarbonylContact O-C 3.47Å; G501-G540 WeakPolarHBondContact O-CA 3.41Å; G540-T552 PolarHBondContact O-N 2.89Å; G540-T552 PolarHBondContact O-OG1 3.35Å; G540-G553 PolarHBondContact N-O 2.92Å; G540-M558 VanDerWaalsContact CA-CE 3.43Å
541S90.3Very high92.7Very high0 Ų027.1 Ų27.10%015%0.147CC..EExtended strand (participates in β ladder)trans-151147-174.2-177.20000110.3E500 G501 W550 T552E500-S541 WeakPolarHBondContact CA-O 3.42Å; G501-S541 PolarHBondContact N-O 3.36Å; G501-S541 VanDerWaalsContact N-O 3.12Å; G501-S541 PolarHBondContact O-N 3Å; S541-W550 CarbonylContact C-O 3.59Å; S541-W550 WeakPolarHBondContact CA-O 3.37Å; S541-W550 WeakPolarHBondContact CB-O 3.04Å; S541-W550 PolarHBondContact OG-O 3.37Å; S541-T552 PolarHBondContact N-OG1 3.42Å
542V89.2Confident91.9Very high26 Ų2627.4 Ų27.416%0.15815%0.15CC..EExtended strand (participates in β ladder)trans-91.7134.1161.4174.10000107.7N498 V499 E500 F549 W550 T552N498-V542 HydrophobicContact CB-CG1 4.24Å; V499-V542 CarbonylContact O-C 3.57Å; V499-V542 VanDerWaalsContact O-CA 3.28Å; V499-V542 WeakPolarHBondContact O-CA 3.42Å; E500-V542 HydrophobicContact CB-CG2 3.91Å; E500-V542 HydrophobicContact CG-CG2 3.73Å; V542-F549 CarbonylContact O-C 3.6Å; V542-F549 WeakPolarHBondContact O-CA 3.34Å; V542-W550 HydrophobicContact CB-CB 4.19Å; V542-W550 PolarHBondContact N-O 2.95Å; V542-W550 PolarHBondContact O-N 3.33Å; V542-T552 HydrophobicContact CG2-CG2 3.74Å
543L94.5Very high90.7Very high8 Ų826.3 Ų26.34%0.04215%0.145CC..EExtended strand (participates in β ladder)trans-101.4115.2162.1177.166.3000106.8I480 T489 N498 V499 G547 D548 F549I480-L543 HydrophobicContact CG1-CB 3.8Å; T489-L543 HydrophobicContact CG2-CD2 3.92Å; N498-L543 VanDerWaalsContact CA-O 3.3Å; N498-L543 WeakPolarHBondContact CA-O 3.36Å; V499-L543 HydrophobicContact CG2-CB 3.83Å; V499-L543 HydrophobicContact CG2-CD2 4.36Å; V499-L543 PolarHBondContact N-O 3.24Å; V499-L543 PolarHBondContact O-N 3.11Å; L543-G547 VanDerWaalsContact CD1-C 3.42Å; L543-D548 WeakPolarHBondContact CA-O 3.44Å; L543-F549 HydrophobicContact CD1-CD1 4.43Å; L543-F549 HydrophobicContact CD1-CD2 3.78Å; L543-F549 HydrophobicContact CD1-CE1 4.28Å; L543-F549 HydrophobicContact CD1-CE2 3.6Å; L543-F549 HydrophobicContact CD1-CG 4.2Å; L543-F549 HydrophobicContact CD1-CZ 3.87Å
544D92Very high89.4Confident12 Ų1229.2 Ų29.26%0.06415%0.149CC..  trans-78.5166.2178.976.621.4000112K465 N498 D546 G547 D548 W550K465-D544 IonicContact NZ-OD1 3.82Å; K465-D544 IonicContact NZ-OD2 2.65Å; K465-D544 PolarHBondContact NZ-OD2 2.93Å; N498-D544 WeakPolarHBondContact OD1-CA 3.49Å; D544-D546 PolarHBondContact O-N 2.73Å; D544-D546 VanDerWaalsContact O-N 3.08Å; D544-D546 WeakPolarHBondContact OD1-CA 3.28Å; D544-D546 WeakPolarHBondContact OD1-CB 3.33Å; D544-D546 PolarHBondContact OD1-N 3.31Å; D544-G547 WeakPolarHBondContact O-CA 3.38Å; D544-G547 PolarHBondContact O-N 3.1Å; D544-G547 PolarHBondContact OD1-N 3.2Å; D544-D548 PolarHBondContact N-O 2.86Å; D544-D548 PolarHBondContact OD1-N 3.21Å; D544-W550 PolarHBondContact OD2-NE1 3.26Å
545K90.1Very high87.9Confident136 Ų13627.1 Ų27.159%0.59114%0.141SC*.THydrogen-bonded Turntrans-57.9-19178.965.6177.3-175.4174.20115.1G496 N498 G547G496-K545 WeakPolarHBondContact O-CB 3.38Å; N498-K545 PolarHBondContact OD1-N 3.49Å; K545-G547 VanDerWaalsContact C-N 3.25Å
546D89.4Confident86Confident92 Ų9232.3 Ų32.349%0.49217%0.169SC..THydrogen-bonded Turntrans-89.11176.1-53-40.8000111.2K465 K471 D544K465-D546 IonicContact NZ-OD2 3.46Å; K465-D546 PolarHBondContact NZ-OD2 3.45Å; K471-D546 PolarHBondContact NZ-O 3.32Å; D544-D546 PolarHBondContact O-N 2.73Å; D544-D546 VanDerWaalsContact O-N 3.08Å; D544-D546 WeakPolarHBondContact OD1-CA 3.28Å; D544-D546 WeakPolarHBondContact OD1-CB 3.33Å; D544-D546 PolarHBondContact OD1-N 3.31Å
547G92.4Very high84.1Confident26 Ų2633.1 Ų33.127%0.26817%0.173SC..SBendtrans75.326.5-177.600000112.9K471 L543 D544 K545K471-G547 WeakPolarHBondContact CD-O 3.46Å; K471-G547 PolarHBondContact NZ-O 3.31Å; L543-G547 VanDerWaalsContact CD1-C 3.42Å; D544-G547 WeakPolarHBondContact O-CA 3.38Å; D544-G547 PolarHBondContact O-N 3.1Å; D544-G547 PolarHBondContact OD1-N 3.2Å; K545-G547 VanDerWaalsContact C-N 3.25Å
548D95Very high82.5Confident12 Ų1233.6 Ų33.66%0.06418%0.175CC..  trans-97.7140.4174.9-63.4-41.7000111.6K465 T470 K471 L543 D544K465-D548 VanDerWaalsContact CE-OD2 3.26Å; K465-D548 WeakPolarHBondContact CE-OD2 3.29Å; K465-D548 IonicContact NZ-OD2 3.72Å; K465-D548 PolarHBondContact NZ-OD2 3.1Å; T470-D548 CarbonylContact O-C 3.28Å; T470-D548 VanDerWaalsContact O-CA 3.27Å; T470-D548 WeakPolarHBondContact O-CA 3.25Å; K471-D548 VanDerWaalsContact CD-OD1 3.25Å; K471-D548 WeakPolarHBondContact CD-OD1 3.02Å; K471-D548 WeakPolarHBondContact CE-OD1 3.16Å; K471-D548 IonicContact NZ-OD1 2.84Å; K471-D548 PolarHBondContact NZ-OD1 3.35Å; L543-D548 WeakPolarHBondContact CA-O 3.44Å; D544-D548 PolarHBondContact N-O 2.86Å; D544-D548 PolarHBondContact OD1-N 3.21Å
549F96.1Very high81.5Confident8 Ų833.1 Ų33.14%0.03517%0.17CC..EExtended strand (participates in β ladder)trans-93.3132.4-178.3-73.1-100.9000111.5L455 C468 A469 T470 P472 A478 I480 L503 V542 L543L455-F549 HydrophobicContact CD1-CB 3.66Å; L455-F549 HydrophobicContact CD1-CD1 4.32Å; L455-F549 HydrophobicContact CD1-CG 4.08Å; L455-F549 HydrophobicContact CD2-CD2 4.31Å; L455-F549 HydrophobicContact CD2-CG 4.24Å; C468-F549 PolarHBondContact SG-O 3.26Å; A469-F549 PolarHBondContact N-O 3.35Å; A469-F549 VanDerWaalsContact N-O 3.14Å; T470-F549 PolarHBondContact N-O 3.26Å; T470-F549 PolarHBondContact O-N 3.24Å; P472-F549 HydrophobicContact CG-CD2 4.14Å; P472-F549 HydrophobicContact CG-CE2 3.62Å; P472-F549 HydrophobicContact CG-CZ 4.32Å; A478-F549 HydrophobicContact CB-CE1 3.94Å; A478-F549 HydrophobicContact CB-CE2 4.25Å; A478-F549 HydrophobicContact CB-CZ 3.66Å; I480-F549 HydrophobicContact CD1-CD1 4.04Å; I480-F549 HydrophobicContact CD1-CE1 3.76Å; I480-F549 HydrophobicContact CG1-CE1 4.04Å; L503-F549 HydrophobicContact CD1-CD1 3.95Å; L503-F549 HydrophobicContact CD1-CE1 3.85Å; V542-F549 CarbonylContact O-C 3.6Å; V542-F549 WeakPolarHBondContact O-CA 3.34Å; L543-F549 HydrophobicContact CD1-CD1 4.43Å; L543-F549 HydrophobicContact CD1-CD2 3.78Å; L543-F549 HydrophobicContact CD1-CE1 4.28Å; L543-F549 HydrophobicContact CD1-CE2 3.6Å; L543-F549 HydrophobicContact CD1-CG 4.2Å; L543-F549 HydrophobicContact CD1-CZ 3.87Å
550W92.6Very high80.3Confident52 Ų5235.7 Ų35.720%0.19718%0.184CC..EExtended strand (participates in β ladder)trans-119.9116.1175.7-62.478000109.1M1 K465 P466 C468 S541 V542 D544 T552M1-W550 HydrophobicContact CE-CH2 4.17Å; M1-W550 HydrophobicContact CE-CZ3 4.35Å; M1-W550 HydrophobicContact SD-CH2 3.75Å; M1-W550 HydrophobicContact SD-CZ3 4.41Å; K465-W550 HydrophobicContact CB-CH2 3.96Å; K465-W550 HydrophobicContact CB-CZ2 3.91Å; K465-W550 HydrophobicContact CD-CZ2 3.93Å; P466-W550 VanDerWaalsContact O-CZ3 3.3Å; P466-W550 WeakPolarHBondContact O-CZ3 3.43Å; C468-W550 HydrophobicContact CB-CD2 3.86Å; C468-W550 HydrophobicContact CB-CE3 3.91Å; C468-W550 HydrophobicContact CB-CH2 3.79Å; C468-W550 HydrophobicContact CB-CZ2 3.74Å; C468-W550 HydrophobicContact CB-CZ3 3.87Å; C468-W550 VanDerWaalsContact SG-CE2 3.56Å; S541-W550 CarbonylContact C-O 3.59Å; S541-W550 WeakPolarHBondContact CA-O 3.37Å; S541-W550 WeakPolarHBondContact CB-O 3.04Å; S541-W550 PolarHBondContact OG-O 3.37Å; V542-W550 HydrophobicContact CB-CB 4.19Å; V542-W550 PolarHBondContact N-O 2.95Å; V542-W550 PolarHBondContact O-N 3.33Å; D544-W550 PolarHBondContact OD2-NE1 3.26Å; W550-T552 PolarHBondContact O-N 3.38Å
551I88.7Confident79.4Confident26 Ų2635.8 Ų35.813%0.13318%0.184CC..EExtended strand (participates in β ladder)trans-75.5115.8179.6-56.9-56.9000109.1P421 F445 L455 A469 L503P421-I551 HydrophobicContact CG-CB 4.24Å; P421-I551 HydrophobicContact CG-CG2 3.99Å; F445-I551 HydrophobicContact CB-CD1 4.07Å; F445-I551 HydrophobicContact CB-CG1 3.9Å; F445-I551 HydrophobicContact CD1-CD1 4.17Å; F445-I551 HydrophobicContact CD2-CB 4.44Å; F445-I551 HydrophobicContact CD2-CD1 3.54Å; F445-I551 HydrophobicContact CD2-CG1 3.55Å; F445-I551 HydrophobicContact CD2-CG2 4.11Å; F445-I551 HydrophobicContact CE2-CD1 3.96Å; F445-I551 HydrophobicContact CE2-CG1 4.29Å; F445-I551 HydrophobicContact CE2-CG2 4.22Å; F445-I551 HydrophobicContact CG-CD1 3.64Å; F445-I551 HydrophobicContact CG-CG1 3.84Å; F445-I551 HydrophobicContact CZ-CD1 4.46Å; L455-I551 HydrophobicContact CD1-CD1 3.77Å; A469-I551 HydrophobicContact CB-CG1 4.19Å; L503-I551 HydrophobicContact CD2-CD1 3.71Å
552T79.2Confident78Confident24 Ų2439.3 Ų39.315%0.14721%0.209CC..EExtended strand (participates in β ladder)trans-89.3-11.5179.454.40000112.3G540 S541 V542 W550 M558 S567G540-T552 PolarHBondContact O-N 2.89Å; G540-T552 PolarHBondContact O-OG1 3.35Å; S541-T552 PolarHBondContact N-OG1 3.42Å; V542-T552 HydrophobicContact CG2-CG2 3.74Å; W550-T552 PolarHBondContact O-N 3.38Å; T552-M558 WeakPolarHBondContact OG1-CE 3.15Å; T552-S567 WeakPolarHBondContact O-CB 3.3Å; T552-S567 PolarHBondContact O-OG 2.81Å
553G71.9Confident76.2Confident11 Ų1141.1 Ų41.111%0.11323%0.233CC..EExtended strand (participates in β ladder)trans122.8-169.3173.600000112.7D539 G540D539-G553 CarbonylContact C-O 3.54Å; D539-G553 VanDerWaalsContact CA-O 3.28Å; D539-G553 WeakPolarHBondContact CA-O 3.49Å; G540-G553 PolarHBondContact N-O 2.92Å
554R71.6Confident74.4Confident84 Ų8445 Ų4532%0.31725%0.251SS..EExtended strand (participates in β ladder)trans-70.3136.9-179.3-69.6-66.9-61.81694.4110.8A537 G538 D539 D556 D557 M558A537-R554 PolarHBondContact O-NH1 3.1Å; G538-R554 PolarHBondContact O-NE 3.39Å; G538-R554 PolarHBondContact O-NH1 3.01Å; G538-R554 VanDerWaalsContact O-NH1 3.16Å; D539-R554 WeakPolarHBondContact OD1-CD 3.5Å; D539-R554 IonicContact OD2-CZ 2.6Å; D539-R554 IonicContact OD2-NH1 2.83Å; D539-R554 PolarHBondContact OD2-NH1 2.94Å; R554-D556 IonicContact CZ-OD2 3.58Å; R554-D556 IonicContact NH2-OD2 3.95Å; R554-D556 PolarHBondContact NH2-OD2 3.15Å; R554-D557 HydrophobicContact CB-CB 4.06Å; R554-D557 CarbonylContact O-C 3.57Å; R554-D557 VanDerWaalsContact O-CA 3.3Å; R554-D557 WeakPolarHBondContact O-CA 3.46Å; R554-D557 WeakPolarHBondContact O-CB 3.42Å; R554-D557 PolarHBondContact O-N 3.13Å; R554-M558 PolarHBondContact O-N 2.87Å
555L66.2Low72.7Confident14 Ų1447 Ų477%0.07326%0.261CS..THydrogen-bonded Turntrans-69.8-33.6175.4-72.5156.4000112.7Y502 G538 D539 D557 M558Y502-L555 HydrophobicContact CD1-CD1 3.04Å; Y502-L555 HydrophobicContact CD1-CD2 3.85Å; Y502-L555 HydrophobicContact CD1-CG 3.99Å; Y502-L555 HydrophobicContact CD2-CD2 4.38Å; Y502-L555 HydrophobicContact CE1-CB 4.17Å; Y502-L555 HydrophobicContact CE1-CD1 3.33Å; Y502-L555 HydrophobicContact CE1-CD2 3.62Å; Y502-L555 HydrophobicContact CE1-CG 3.88Å; Y502-L555 HydrophobicContact CE2-CD2 4.21Å; Y502-L555 HydrophobicContact CG-CD1 3.83Å; Y502-L555 HydrophobicContact CG-CD2 4.15Å; G538-L555 PolarHBondContact O-N 2.88Å; D539-L555 VanDerWaalsContact O-CD1 3.25Å; D539-L555 WeakPolarHBondContact O-CD1 3.28Å; L555-D557 PolarHBondContact O-N 3.33Å; L555-D557 VanDerWaalsContact O-N 3.14Å; L555-M558 HydrophobicContact CD2-CE 3.93Å; L555-M558 HydrophobicContact CD2-CG 4.25Å; L555-M558 HydrophobicContact CD2-SD 3.6Å; L555-M558 WeakPolarHBondContact O-CB 3.26Å; L555-M558 PolarHBondContact O-N 2.95Å
556D58.6Low71.4Confident109 Ų10940.6 Ų40.658%0.58323%0.233SC*.THydrogen-bonded Turntrans-60.5-21.8170-54.2-43.9000111.1R554 R667R554-D556 IonicContact CZ-OD2 3.58Å; R554-D556 IonicContact NH2-OD2 3.95Å; R554-D556 PolarHBondContact NH2-OD2 3.15Å; D556-R667 VanDerWaalsContact O-CZ 3.26Å; D556-R667 PolarHBondContact O-NH1 3.35Å; D556-R667 PolarHBondContact O-NH2 3.05Å
557D56.6Low70.4Confident27 Ų2736.3 Ų36.314%0.14421%0.211CC..THydrogen-bonded Turntrans-93.7-13.7171.9-65.2-36.4000113.3R554 L555 T568 R663 R667R554-D557 HydrophobicContact CB-CB 4.06Å; R554-D557 CarbonylContact O-C 3.57Å; R554-D557 VanDerWaalsContact O-CA 3.3Å; R554-D557 WeakPolarHBondContact O-CA 3.46Å; R554-D557 WeakPolarHBondContact O-CB 3.42Å; R554-D557 PolarHBondContact O-N 3.13Å; L555-D557 PolarHBondContact O-N 3.33Å; L555-D557 VanDerWaalsContact O-N 3.14Å; D557-T568 WeakPolarHBondContact CB-OG1 3.49Å; D557-T568 WeakPolarHBondContact O-CG2 3.14Å; D557-T568 PolarHBondContact O-OG1 3.41Å; D557-R663 WeakPolarHBondContact OD2-CD 3.41Å; D557-R667 IonicContact OD1-NH2 2.65Å; D557-R667 PolarHBondContact OD1-NH2 3.3Å
558M58.1Low69.9Low13 Ų1335.3 Ų35.36%0.06420%0.199CC..  trans-71.3142170.4-71-162.3-166.900111.4G540 T552 R554 L555 L565 I566G540-M558 VanDerWaalsContact CA-CE 3.43Å; T552-M558 WeakPolarHBondContact OG1-CE 3.15Å; R554-M558 PolarHBondContact O-N 2.87Å; L555-M558 HydrophobicContact CD2-CE 3.93Å; L555-M558 HydrophobicContact CD2-CG 4.25Å; L555-M558 HydrophobicContact CD2-SD 3.6Å; L555-M558 WeakPolarHBondContact O-CB 3.26Å; L555-M558 PolarHBondContact O-N 2.95Å; M558-L565 HydrophobicContact CB-CD2 4.43Å; M558-L565 HydrophobicContact SD-CB 4.47Å; M558-I566 WeakPolarHBondContact CA-O 3.36Å
559L66.6Low68.8Low0 Ų035.9 Ų35.90%021%0.205CC..EExtended strand (participates in β ladder)trans-116.2134.6-175.7-59.4173000109.1V561 H564 L565 I566 T568 V587 G588 L598L559-V561 HydrophobicContact CB-CG2 4.14Å; L559-V561 PolarHBondContact O-N 3.48Å; L559-H564 VanDerWaalsContact O-O 3.1Å; L559-L565 WeakPolarHBondContact O-CA 3.23Å; L559-I566 PolarHBondContact N-O 3.09Å; L559-I566 PolarHBondContact O-N 3.43Å; L559-T568 HydrophobicContact CD1-CG2 3.7Å; L559-T568 HydrophobicContact CG-CG2 4.05Å; L559-V587 VanDerWaalsContact CD1-C 3.49Å; L559-G588 VanDerWaalsContact CD2-N 3.33Å; L559-L598 HydrophobicContact CD1-CD2 3.4Å; L559-L598 VanDerWaalsContact CD1-CD2 3.4Å; L559-L598 HydrophobicContact CD1-CG 4.38Å
560N61.9Low67.4Low70 Ų7039.4 Ų39.437%0.37422%0.222SC..EExtended strand (participates in β ladder)trans-92.798.3171.2-171.6-23.1000109G563 H564N560-G563 WeakPolarHBondContact OD1-CA 3.36Å; N560-G563 PolarHBondContact OD1-N 2.84Å; N560-H564 WeakPolarHBondContact CA-O 3.32Å
561V66.8Low66.9Low2 Ų236.9 Ų36.91%0.01221%0.212CC..EExtended strand (participates in β ladder)trans-103.9105.5178.8-174.60000108.3L559 G563 H564 I566 K594 L598L559-V561 HydrophobicContact CB-CG2 4.14Å; L559-V561 PolarHBondContact O-N 3.48Å; V561-G563 VanDerWaalsContact C-N 3.27Å; V561-G563 PolarHBondContact O-N 3.26Å; V561-H564 PolarHBondContact N-O 3.15Å; V561-H564 PolarHBondContact O-N 3.04Å; V561-H564 VanDerWaalsContact O-N 3.1Å; V561-I566 HydrophobicContact CB-CD1 3.74Å; V561-I566 HydrophobicContact CB-CG1 4.47Å; V561-I566 HydrophobicContact CG1-CD1 4.49Å; V561-I566 HydrophobicContact CG2-CD1 3.82Å; V561-I566 HydrophobicContact CG2-CG1 4.45Å; V561-K594 HydrophobicContact CG1-CB 4.4Å; V561-K594 HydrophobicContact CG1-CD 3.98Å; V561-L598 HydrophobicContact CG2-CG 4.22Å
562S61.5Low66.8Low73 Ų7336.3 Ų36.351%0.5121%0.209SC..THydrogen-bonded Turntrans52.942.2179.7-57.40000113.6H564 K594S562-H564 VanDerWaalsContact C-N 3.34Å; S562-H564 PolarHBondContact O-N 3.49Å; S562-H564 PolarHBondContact O-ND1 2.93Å; S562-K594 PolarHBondContact N-O 3.24Å; S562-K594 WeakPolarHBondContact OG-CG 3.42Å
563G51Low66.7Low64 Ų6438.8 Ų38.866%0.6622%0.221SC*.THydrogen-bonded Turntrans85.8-4.2178.400000115.3N560 V561N560-G563 WeakPolarHBondContact OD1-CA 3.36Å; N560-G563 PolarHBondContact OD1-N 2.84Å; V561-G563 VanDerWaalsContact C-N 3.27Å; V561-G563 PolarHBondContact O-N 3.26Å
564H55.6Low67Low91 Ų9138.5 Ų38.542%0.42122%0.218SC..EExtended strand (participates in β ladder)trans-97126.1175.3-61.972.6000109.2L559 N560 V561 S562 I566 F641L559-H564 VanDerWaalsContact O-O 3.1Å; N560-H564 WeakPolarHBondContact CA-O 3.32Å; V561-H564 PolarHBondContact N-O 3.15Å; V561-H564 PolarHBondContact O-N 3.04Å; V561-H564 VanDerWaalsContact O-N 3.1Å; S562-H564 VanDerWaalsContact C-N 3.34Å; S562-H564 PolarHBondContact O-N 3.49Å; S562-H564 PolarHBondContact O-ND1 2.93Å; H564-I566 HydrophobicContact CB-CG1 4.25Å; H564-I566 PolarHBondContact O-N 3.28Å; H564-F641 HydrophobicContact CB-CD2 3.84Å; H564-F641 HydrophobicContact CB-CE2 4.35Å; H564-F641 AromaticContact CD2-CD2 3.94Å; H564-F641 AromaticContact CD2-CG 3.95Å; H564-F641 AromaticContact CG-CD2 3.92Å
565L56.8Low67.9Low53 Ų5334.5 Ų34.528%0.27720%0.203SC..EExtended strand (participates in β ladder)trans-74.5120166.3-76.4168.5000107.9Y502 M558 L559Y502-L565 HydrophobicContact CE2-CD1 4.46Å; M558-L565 HydrophobicContact CB-CD2 4.43Å; M558-L565 HydrophobicContact SD-CB 4.47Å; L559-L565 WeakPolarHBondContact O-CA 3.23Å
566I62.7Low69Low1 Ų137.1 Ų37.11%0.00522%0.217CC..EExtended strand (participates in β ladder)trans-118.7122.4-179.8-52.2-175.4000107.9M558 L559 V561 H564 T568 V571 L598 F641 A642M558-I566 WeakPolarHBondContact CA-O 3.36Å; L559-I566 PolarHBondContact N-O 3.09Å; L559-I566 PolarHBondContact O-N 3.43Å; V561-I566 HydrophobicContact CB-CD1 3.74Å; V561-I566 HydrophobicContact CB-CG1 4.47Å; V561-I566 HydrophobicContact CG1-CD1 4.49Å; V561-I566 HydrophobicContact CG2-CD1 3.82Å; V561-I566 HydrophobicContact CG2-CG1 4.45Å; H564-I566 HydrophobicContact CB-CG1 4.25Å; H564-I566 PolarHBondContact O-N 3.28Å; I566-T568 PolarHBondContact O-N 2.69Å; I566-V571 HydrophobicContact CG2-CG2 3.63Å; I566-L598 HydrophobicContact CD1-CD1 4.15Å; I566-L598 HydrophobicContact CG2-CD1 4.43Å; I566-L598 HydrophobicContact CG2-CD2 4.42Å; I566-F641 HydrophobicContact CD1-CD2 3.74Å; I566-F641 HydrophobicContact CD1-CE2 4.16Å; I566-F641 HydrophobicContact CG1-CD2 4.11Å; I566-F641 HydrophobicContact CG1-CE2 4.14Å; I566-A642 HydrophobicContact CD1-CB 3.98Å; I566-A642 HydrophobicContact CG2-CB 4.3Å
567S68.3Low70.1Confident3 Ų336.9 Ų36.92%0.02122%0.215CC..  trans-69.8126.6169.4167.80000110.3T552 A569 E570 V571T552-S567 WeakPolarHBondContact O-CB 3.3Å; T552-S567 PolarHBondContact O-OG 2.81Å; S567-A569 PolarHBondContact O-N 2.86Å; S567-A569 WeakPolarHBondContact OG-CB 3.41Å; S567-A569 PolarHBondContact OG-N 2.85Å; S567-E570 PolarHBondContact O-N 2.85Å; S567-E570 PolarHBondContact OG-N 2.88Å; S567-V571 PolarHBondContact O-N 3.08Å
568T81.1Confident71.7Confident5 Ų536.2 Ų36.23%0.03121%0.211CC..Hα-helixtrans-60.2-34.9169540000111.6D557 L559 I566 E570 V571 E572 V586D557-T568 WeakPolarHBondContact CB-OG1 3.49Å; D557-T568 WeakPolarHBondContact O-CG2 3.14Å; D557-T568 PolarHBondContact O-OG1 3.41Å; L559-T568 HydrophobicContact CD1-CG2 3.7Å; L559-T568 HydrophobicContact CG-CG2 4.05Å; I566-T568 PolarHBondContact O-N 2.69Å; T568-E570 VanDerWaalsContact C-N 3.32Å; T568-E570 PolarHBondContact O-N 3.12Å; T568-V571 PolarHBondContact O-N 2.82Å; T568-E572 WeakPolarHBondContact O-CB 3.44Å; T568-E572 WeakPolarHBondContact O-CG 3.28Å; T568-E572 PolarHBondContact O-N 2.99Å; T568-V586 WeakPolarHBondContact CB-O 3.37Å; T568-V586 HydrophobicContact CG2-CB 4.02Å; T568-V586 HydrophobicContact CG2-CG1 4Å; T568-V586 WeakPolarHBondContact CG2-O 3.47Å
569A72.3Confident73Confident23 Ų2339.8 Ų39.819%0.1924%0.235CC..Hα-helixtrans-67.1-34179.900000112S567 N573S567-A569 PolarHBondContact O-N 2.86Å; S567-A569 WeakPolarHBondContact OG-CB 3.41Å; S567-A569 PolarHBondContact OG-N 2.85Å; A569-N573 WeakPolarHBondContact O-CB 3.24Å; A569-N573 VanDerWaalsContact O-CG 3.25Å; A569-N573 PolarHBondContact O-N 3.24Å; A569-N573 PolarHBondContact O-ND2 2.94Å; A569-N573 VanDerWaalsContact O-ND2 3.16Å
570E68.2Low74Confident82 Ų8242.5 Ų42.538%0.38325%0.25SC..Hα-helixtrans-64.5-46174.1-165.9-173-169.800111S567 T568 N573 A574 I638S567-E570 PolarHBondContact O-N 2.85Å; S567-E570 PolarHBondContact OG-N 2.88Å; T568-E570 VanDerWaalsContact C-N 3.32Å; T568-E570 PolarHBondContact O-N 3.12Å; E570-N573 PolarHBondContact O-N 3.17Å; E570-A574 PolarHBondContact O-N 3.14Å; E570-I638 HydrophobicContact CB-CD1 4.21Å; E570-I638 HydrophobicContact CG-CD1 3.69Å; E570-I638 HydrophobicContact CG-CG1 4Å
571V81.6Confident75.4Confident0 Ų039.3 Ų39.30%023%0.233CC..Hα-helixtrans-64.7-42176.4-175.30000111.3I566 S567 T568 A574 L575 V586 L598 I634 I638I566-V571 HydrophobicContact CG2-CG2 3.63Å; S567-V571 PolarHBondContact O-N 3.08Å; T568-V571 PolarHBondContact O-N 2.82Å; V571-A574 PolarHBondContact O-N 2.9Å; V571-L575 HydrophobicContact CG1-CD1 4.34Å; V571-L575 WeakPolarHBondContact O-CG 3.21Å; V571-L575 PolarHBondContact O-N 3.39Å; V571-V586 HydrophobicContact CB-CG1 4.34Å; V571-V586 HydrophobicContact CB-CG2 4.15Å; V571-V586 HydrophobicContact CG1-CG1 4.23Å; V571-V586 HydrophobicContact CG1-CG2 3.9Å; V571-L598 HydrophobicContact CG2-CD1 4.21Å; V571-L598 HydrophobicContact CG2-CD2 4.2Å; V571-I634 HydrophobicContact CG1-CD1 3.72Å; V571-I634 HydrophobicContact CG1-CG1 4.27Å; V571-I638 HydrophobicContact CB-CD1 4.32Å; V571-I638 HydrophobicContact CG2-CD1 3.86Å
572E86.6Confident76.5Confident14 Ų1441.5 Ų41.57%0.06525%0.248CC..Hα-helixtrans-59.1-46174-71.5164.9-17500111.3T568 A574 L575 L576 A584 A585 V586 R663T568-E572 WeakPolarHBondContact O-CB 3.44Å; T568-E572 WeakPolarHBondContact O-CG 3.28Å; T568-E572 PolarHBondContact O-N 2.99Å; E572-A574 VanDerWaalsContact C-N 3.34Å; E572-A574 PolarHBondContact O-N 3.15Å; E572-L575 WeakPolarHBondContact O-CB 3.36Å; E572-L575 PolarHBondContact O-N 3.49Å; E572-L576 WeakPolarHBondContact O-CB 3.2Å; E572-L576 VanDerWaalsContact O-CG 3.24Å; E572-L576 WeakPolarHBondContact O-CG 3.23Å; E572-L576 PolarHBondContact O-N 3.34Å; E572-A584 HydrophobicContact CB-CB 4.33Å; E572-A584 HydrophobicContact CG-CB 4.36Å; E572-A585 WeakPolarHBondContact OE1-CA 3.33Å; E572-V586 HydrophobicContact CG-CB 4.02Å; E572-V586 HydrophobicContact CG-CG2 3.62Å; E572-V586 PolarHBondContact OE1-N 2.98Å; E572-R663 IonicContact OE1-CZ 3.89Å; E572-R663 IonicContact OE1-NE 3.84Å; E572-R663 PolarHBondContact OE1-NE 3.1Å; E572-R663 IonicContact OE1-NH2 3.34Å; E572-R663 PolarHBondContact OE1-NH2 3.06Å; E572-R663 IonicContact OE2-CZ 3.9Å; E572-R663 IonicContact OE2-NH2 2.78Å; E572-R663 PolarHBondContact OE2-NH2 3.32Å
573N77.6Confident77.9Confident75 Ų7541.1 Ų41.140%0.40124%0.239SC..Hα-helixtrans-63.2-39.7176.9-78.7-34000112A569 E570 L576 L577A569-N573 WeakPolarHBondContact O-CB 3.24Å; A569-N573 VanDerWaalsContact O-CG 3.25Å; A569-N573 PolarHBondContact O-N 3.24Å; A569-N573 PolarHBondContact O-ND2 2.94Å; A569-N573 VanDerWaalsContact O-ND2 3.16Å; E570-N573 PolarHBondContact O-N 3.17Å; N573-L576 PolarHBondContact O-N 3.09Å; N573-L577 PolarHBondContact O-N 2.91Å
574A78.1Confident79.9Confident5 Ų538.4 Ų38.44%0.04121%0.209CC..Hα-helixtrans-63.1-42.417500000111.6E570 V571 E572 L576 L577 I634 K637 I638E570-A574 PolarHBondContact O-N 3.14Å; V571-A574 PolarHBondContact O-N 2.9Å; E572-A574 VanDerWaalsContact C-N 3.34Å; E572-A574 PolarHBondContact O-N 3.15Å; A574-L576 VanDerWaalsContact C-N 3.34Å; A574-L577 WeakPolarHBondContact O-CB 3.27Å; A574-L577 PolarHBondContact O-N 3.25Å; A574-I634 HydrophobicContact CB-CG1 4.08Å; A574-K637 HydrophobicContact CB-CB 4.18Å; A574-I638 HydrophobicContact CB-CD1 3.97Å; A574-I638 HydrophobicContact CB-CG1 4.3Å
575L90.5Very high81.6Confident1 Ų134 Ų341%0.00519%0.189CC..Hα-helixtrans-63.3-38.5174.8-70.9167.9000112.3V571 E572 L577 D578 A584 V586 C600 V602 L630 I634V571-L575 HydrophobicContact CG1-CD1 4.34Å; V571-L575 WeakPolarHBondContact O-CG 3.21Å; V571-L575 PolarHBondContact O-N 3.39Å; E572-L575 WeakPolarHBondContact O-CB 3.36Å; E572-L575 PolarHBondContact O-N 3.49Å; L575-L577 PolarHBondContact O-N 3.27Å; L575-D578 VanDerWaalsContact O-CB 3.3Å; L575-D578 WeakPolarHBondContact O-CB 3.38Å; L575-D578 PolarHBondContact O-N 3.05Å; L575-D578 VanDerWaalsContact O-N 3.07Å; L575-A584 HydrophobicContact CB-CB 3.9Å; L575-A584 HydrophobicContact CD1-CB 3.94Å; L575-V586 HydrophobicContact CD1-CG2 3.94Å; L575-C600 HydrophobicContact CD1-CB 4Å; L575-V602 HydrophobicContact CD1-CG2 4.33Å; L575-L630 HydrophobicContact CD2-CB 3.9Å; L575-L630 HydrophobicContact CD2-CD1 4.34Å; L575-L630 HydrophobicContact CD2-CD2 3.92Å; L575-L630 HydrophobicContact CD2-CG 4.27Å; L575-I634 HydrophobicContact CD1-CD1 4.5Å; L575-I634 HydrophobicContact CD2-CD1 3.68Å; L575-I634 HydrophobicContact CD2-CG1 4.32Å; L575-I634 HydrophobicContact CG-CD1 3.92Å; L575-I634 HydrophobicContact CG-CG1 4.41Å
576L87.7Confident83.2Confident69 Ų6931.5 Ų31.536%0.36118%0.176SC..THydrogen-bonded Turntrans-70-8.7179.4-73167.8000114.1E572 N573 A574 V581 A584E572-L576 WeakPolarHBondContact O-CB 3.2Å; E572-L576 VanDerWaalsContact O-CG 3.24Å; E572-L576 WeakPolarHBondContact O-CG 3.23Å; E572-L576 PolarHBondContact O-N 3.34Å; N573-L576 PolarHBondContact O-N 3.09Å; A574-L576 VanDerWaalsContact C-N 3.34Å; L576-V581 HydrophobicContact CD2-CG1 4.15Å; L576-A584 HydrophobicContact CG-CB 4.43Å
577L82.9Confident84.6Confident103 Ų10331.5 Ų31.554%0.53918%0.176SC..THydrogen-bonded Turntrans-75-17.4169.6-65.2175.9000112.3N573 A574 L575 M633 K637N573-L577 PolarHBondContact O-N 2.91Å; A574-L577 WeakPolarHBondContact O-CB 3.27Å; A574-L577 PolarHBondContact O-N 3.25Å; L575-L577 PolarHBondContact O-N 3.27Å; L577-M633 HydrophobicContact CB-SD 3.83Å; L577-K637 HydrophobicContact CD1-CD 3.86Å; L577-K637 HydrophobicContact CD1-CG 4.06Å
578D89Confident85.5Confident13 Ų1331.3 Ų31.37%0.0718%0.175CC..SBendtrans-71.6126.1174.1-169.2-69.6000110.3L575 N580 V581 L630 M633L575-D578 VanDerWaalsContact O-CB 3.3Å; L575-D578 WeakPolarHBondContact O-CB 3.38Å; L575-D578 PolarHBondContact O-N 3.05Å; L575-D578 VanDerWaalsContact O-N 3.07Å; D578-N580 PolarHBondContact O-N 3.24Å; D578-N580 VanDerWaalsContact O-N 3.11Å; D578-N580 WeakPolarHBondContact OD1-CA 3.49Å; D578-N580 WeakPolarHBondContact OD1-CB 3.41Å; D578-N580 PolarHBondContact OD1-N 3.27Å; D578-N580 PolarHBondContact OD1-ND2 2.77Å; D578-V581 HydrophobicContact CB-CB 4.25Å; D578-V581 HydrophobicContact CB-CG2 3.78Å; D578-V581 PolarHBondContact O-N 3.16Å; D578-V581 VanDerWaalsContact O-N 3.13Å; D578-L630 HydrophobicContact CB-CD2 3.76Å; D578-M633 HydrophobicContact CB-CE 3.72Å; D578-M633 HydrophobicContact CB-SD 3.96Å
579P85.9Confident85.9Confident88 Ų8832.8 Ų32.857%0.57118%0.18SC*.THydrogen-bonded Turntrans-64.2-18-176.626.8-34.9000113.4K605P579-K605 VanDerWaalsContact O-CD 3.28Å; P579-K605 WeakPolarHBondContact O-CD 3.49Å; P579-K605 VanDerWaalsContact O-CE 3.23Å; P579-K605 WeakPolarHBondContact O-CE 3.29Å; P579-K605 PolarHBondContact O-NZ 2.86Å
580N88.7Confident86.3Confident57 Ų5739.3 Ų39.331%0.30520%0.204SC..THydrogen-bonded Turntrans-88.9-18.2179.2-59.5-50.6000113.1D578 L604 K605 I608D578-N580 PolarHBondContact O-N 3.24Å; D578-N580 VanDerWaalsContact O-N 3.11Å; D578-N580 WeakPolarHBondContact OD1-CA 3.49Å; D578-N580 WeakPolarHBondContact OD1-CB 3.41Å; D578-N580 PolarHBondContact OD1-N 3.27Å; D578-N580 PolarHBondContact OD1-ND2 2.77Å; N580-L604 CarbonylContact O-C 3.57Å; N580-L604 WeakPolarHBondContact O-CA 3.48Å; N580-K605 PolarHBondContact O-N 3.02Å; N580-I608 HydrophobicContact CB-CD1 3.89Å
581V90Very high86.8Confident4 Ų437.5 Ų37.52%0.02420%0.195CC..EExtended strand (participates in β ladder)trans-84.7127.2-179178.20000110L576 D578 A584 V602 L604 K605 L630L576-V581 HydrophobicContact CD2-CG1 4.15Å; D578-V581 HydrophobicContact CB-CB 4.25Å; D578-V581 HydrophobicContact CB-CG2 3.78Å; D578-V581 PolarHBondContact O-N 3.16Å; D578-V581 VanDerWaalsContact O-N 3.13Å; V581-A584 HydrophobicContact CG1-CB 4.4Å; V581-V602 HydrophobicContact CB-CG1 4.41Å; V581-V602 HydrophobicContact CG1-CG1 3.98Å; V581-V602 HydrophobicContact CG2-CG1 3.69Å; V581-L604 HydrophobicContact CG2-CD2 4.45Å; V581-K605 VanDerWaalsContact O-CE 3.32Å; V581-K605 WeakPolarHBondContact O-CE 3.22Å; V581-L630 HydrophobicContact CG2-CD2 3.89Å
582S90.3Very high86.2Confident47 Ų4743.3 Ų43.333%0.32924%0.236SC..EExtended strand (participates in β ladder)trans-96.2-41.417664.90000111.8T603 L604S582-T603 PolarHBondContact N-O 2.74Å; S582-T603 WeakPolarHBondContact OG-CB 3.5Å; S582-T603 WeakPolarHBondContact OG-CG2 3.24Å; S582-T603 PolarHBondContact OG-O 3.05Å; S582-L604 PolarHBondContact OG-O 3.3Å; S582-L604 VanDerWaalsContact OG-O 3.05Å
583E91.7Very high85.3Confident66 Ų6648.6 Ų48.631%0.30827%0.269SS..EExtended strand (participates in β ladder)trans-144.7149.2177.5-59.6-172.892.300110.3T603 L653 K655E583-T603 PolarHBondContact N-O 2.81Å; E583-T603 PolarHBondContact O-N 3.46Å; E583-L653 HydrophobicContact CB-CD1 3.8Å; E583-K655 VanDerWaalsContact OE1-CE 3.28Å; E583-K655 WeakPolarHBondContact OE1-CE 3.33Å; E583-K655 IonicContact OE1-NZ 2.77Å; E583-K655 PolarHBondContact OE1-NZ 3.4Å; E583-K655 IonicContact OE2-NZ 3.34Å; E583-K655 PolarHBondContact OE2-NZ 3.39Å
584A92.1Very high84.9Confident6 Ų647.9 Ų47.95%0.0526%0.262CS..EExtended strand (participates in β ladder)trans-135.8143.3174.100000109.5E572 L575 L576 V581 F601E572-A584 HydrophobicContact CB-CB 4.33Å; E572-A584 HydrophobicContact CG-CB 4.36Å; L575-A584 HydrophobicContact CB-CB 3.9Å; L575-A584 HydrophobicContact CD1-CB 3.94Å; L576-A584 HydrophobicContact CG-CB 4.43Å; V581-A584 HydrophobicContact CG1-CB 4.4Å; A584-F601 CarbonylContact C-O 3.56Å; A584-F601 WeakPolarHBondContact CA-O 3.35Å
585A92.2Very high84.2Confident0 Ų050 Ų500%029%0.285CS..EExtended strand (participates in β ladder)trans-135.3130.1169.100000109E572 F601 L653 I661 L666E572-A585 WeakPolarHBondContact OE1-CA 3.33Å; A585-F601 HydrophobicContact CB-CB 4.36Å; A585-F601 PolarHBondContact N-O 3.35Å; A585-F601 PolarHBondContact O-N 2.83Å; A585-L653 HydrophobicContact CB-CD1 4.21Å; A585-L653 HydrophobicContact CB-CD2 3.89Å; A585-I661 HydrophobicContact CB-CD1 4.3Å; A585-I661 HydrophobicContact CB-CG2 3.98Å; A585-L666 HydrophobicContact CB-CD1 3.42Å; A585-L666 VanDerWaalsContact CB-CD1 3.42Å
586V90.8Very high83.5Confident0 Ų052.9 Ų52.90%030%0.298CS..EExtended strand (participates in β ladder)trans-118.9138-178.4-175.20000109.2T568 V571 E572 L575 L598 Y599 C600T568-V586 WeakPolarHBondContact CB-O 3.37Å; T568-V586 HydrophobicContact CG2-CB 4.02Å; T568-V586 HydrophobicContact CG2-CG1 4Å; T568-V586 WeakPolarHBondContact CG2-O 3.47Å; V571-V586 HydrophobicContact CB-CG1 4.34Å; V571-V586 HydrophobicContact CB-CG2 4.15Å; V571-V586 HydrophobicContact CG1-CG1 4.23Å; V571-V586 HydrophobicContact CG1-CG2 3.9Å; E572-V586 HydrophobicContact CG-CB 4.02Å; E572-V586 HydrophobicContact CG-CG2 3.62Å; E572-V586 PolarHBondContact OE1-N 2.98Å; L575-V586 HydrophobicContact CD1-CG2 3.94Å; V586-L598 HydrophobicContact CG1-CD2 3.54Å; V586-Y599 WeakPolarHBondContact CA-O 3.31Å; V586-C600 HydrophobicContact CG2-CB 4.18Å
587V90.4Very high83.4Confident0 Ų049.6 Ų49.60%028%0.281CS..EExtended strand (participates in β ladder)trans-142.1164.9178.7-60.80000110.7L559 Y599 F601 R663 L666 R667 A670L559-V587 VanDerWaalsContact CD1-C 3.49Å; V587-Y599 PolarHBondContact N-O 3.35Å; V587-Y599 PolarHBondContact O-N 3.34Å; V587-F601 HydrophobicContact CG2-CD2 4.34Å; V587-F601 HydrophobicContact CG2-CE2 3.68Å; V587-R663 HydrophobicContact CG1-CB 4.13Å; V587-R663 HydrophobicContact CG1-CG 4.38Å; V587-L666 HydrophobicContact CG1-CB 3.78Å; V587-L666 HydrophobicContact CG2-CB 4.39Å; V587-R667 HydrophobicContact CB-CB 4.03Å; V587-R667 HydrophobicContact CB-CG 4.39Å; V587-R667 HydrophobicContact CG1-CB 4.2Å; V587-R667 HydrophobicContact CG2-CB 4.42Å; V587-A670 HydrophobicContact CG2-CB 3.79Å
588G87.8Confident83.8Confident0 Ų044.7 Ų44.70%026%0.255CS..EExtended strand (participates in β ladder)trans-83.1137.6176.500000112.3L559 N671L559-G588 VanDerWaalsContact CD2-N 3.33Å; G588-N671 PolarHBondContact O-ND2 3.16Å
589R89.8Confident84.2Confident36 Ų3644 Ų4414%0.13625%0.252CS..EExtended strand (participates in β ladder)trans-116.2137.7164.3178.1173.3-169.6-94.4-1.6109.4H591 E596 C597 Y599 Y646 A670 E672 I699R589-H591 PolarHBondContact O-N 3.24Å; R589-E596 CarbonylContact O-C 3.47Å; R589-E596 VanDerWaalsContact O-CA 3.31Å; R589-E596 WeakPolarHBondContact O-CA 3.43Å; R589-C597 PolarHBondContact N-O 3.31Å; R589-C597 PolarHBondContact O-N 2.86Å; R589-C597 PolarHBondContact O-SG 3.37Å; R589-Y599 HydrophobicContact CB-CD2 4.33Å; R589-Y646 PolarHBondContact NH1-OH 3.34Å; R589-A670 HydrophobicContact CB-CB 4.35Å; R589-A670 WeakPolarHBondContact CD-O 3.34Å; R589-A670 VanDerWaalsContact CG-O 3.24Å; R589-A670 WeakPolarHBondContact CG-O 3.38Å; R589-A670 PolarHBondContact NE-O 2.68Å; R589-E672 IonicContact NH2-OE2 3.52Å; R589-E672 PolarHBondContact NH2-OE2 3.29Å; R589-E672 VanDerWaalsContact NH2-OE2 3.11Å; R589-I699 VanDerWaalsContact NH2-CG2 3.25Å
590K81.1Confident84.6Confident160 Ų16039.9 Ų39.970%0.69623%0.225SC*.EExtended strand (participates in β ladder)trans-56.9131.9172.5-73.3175.5-177.1176.10109.9N671K590-N671 WeakPolarHBondContact CG-OD1 3.42Å; K590-N671 PolarHBondContact N-OD1 2.96Å
591H77.7Confident85Confident43 Ų4337.1 Ų37.120%0.19921%0.21CC..EExtended strand (participates in β ladder)trans-132.9126.9-179.4-170.8-59.7000109.7R589 V593 K594 G595 C597 D645R589-H591 PolarHBondContact O-N 3.24Å; H591-V593 VanDerWaalsContact C-N 3.29Å; H591-V593 PolarHBondContact ND1-N 3.36Å; H591-V593 PolarHBondContact O-N 2.91Å; H591-K594 HydrophobicContact CB-CB 4.1Å; H591-K594 PolarHBondContact ND1-N 3.3Å; H591-K594 VanDerWaalsContact ND1-N 3.17Å; H591-G595 PolarHBondContact N-O 3.01Å; H591-G595 CarbonylContact O-C 3.51Å; H591-G595 VanDerWaalsContact O-CA 3.27Å; H591-G595 WeakPolarHBondContact O-CA 3.34Å; H591-G595 PolarHBondContact O-N 3.26Å; H591-G595 VanDerWaalsContact O-O 3.11Å; H591-C597 HydrophobicContact CB-CB 3.81Å; H591-D645 IonicContact CD2-OD1 2.87Å; H591-D645 IonicContact NE2-OD1 3.34Å
592S69.7Low85.3Confident123 Ų12337 Ų3786%0.8621%0.209SC*.THydrogen-bonded Turntrans-57.6-37.9-174.754.70000114.1
593V67.3Low85.4Confident125 Ų12535.3 Ų35.376%0.75820%0.197SC*.THydrogen-bonded Turntrans-91.1-50179.1-173.60000113.7H591 G595H591-V593 VanDerWaalsContact C-N 3.29Å; H591-V593 PolarHBondContact ND1-N 3.36Å; H591-V593 PolarHBondContact O-N 2.91Å; V593-G595 VanDerWaalsContact C-N 3.3Å; V593-G595 PolarHBondContact O-N 3.24Å
594K69.4Low85.3Confident59 Ų5933.2 Ų33.226%0.25719%0.188SC..THydrogen-bonded Turntrans-80-8.6-174.3-59176.3171.8169.90113.9V561 S562 H591 E596 C597 D645V561-K594 HydrophobicContact CG1-CB 4.4Å; V561-K594 HydrophobicContact CG1-CD 3.98Å; S562-K594 PolarHBondContact N-O 3.24Å; S562-K594 WeakPolarHBondContact OG-CG 3.42Å; H591-K594 HydrophobicContact CB-CB 4.1Å; H591-K594 PolarHBondContact ND1-N 3.3Å; H591-K594 VanDerWaalsContact ND1-N 3.17Å; K594-E596 WeakPolarHBondContact CB-O 3.33Å; K594-E596 PolarHBondContact O-N 3Å; K594-C597 HydrophobicContact CD-CB 4.13Å; K594-D645 IonicContact NZ-OD1 2.6Å; K594-D645 PolarHBondContact NZ-OD1 2.83Å; K594-D645 IonicContact NZ-OD2 3.68Å; K594-D645 PolarHBondContact NZ-OD2 3.19Å
595G62.8Low84.9Confident50 Ų5037.2 Ų37.252%0.51520%0.204SC..EExtended strand (participates in β ladder)trans79.5-66.1-165.900000110.5H591 V593H591-G595 PolarHBondContact N-O 3.01Å; H591-G595 CarbonylContact O-C 3.51Å; H591-G595 VanDerWaalsContact O-CA 3.27Å; H591-G595 WeakPolarHBondContact O-CA 3.34Å; H591-G595 PolarHBondContact O-N 3.26Å; H591-G595 VanDerWaalsContact O-O 3.11Å; V593-G595 VanDerWaalsContact C-N 3.3Å; V593-G595 PolarHBondContact O-N 3.24Å
596E76.9Confident83.9Confident61 Ų6145.3 Ų45.329%0.28525%0.247SC..EExtended strand (participates in β ladder)trans-127.4154.4168.6-65.3-171.7134.100110.9R589 K594R589-E596 CarbonylContact O-C 3.47Å; R589-E596 VanDerWaalsContact O-CA 3.31Å; R589-E596 WeakPolarHBondContact O-CA 3.43Å; K594-E596 WeakPolarHBondContact CB-O 3.33Å; K594-E596 PolarHBondContact O-N 3Å
597C85.8Confident82.3Confident0 Ų050.9 Ų50.90%028%0.282CS..EExtended strand (participates in β ladder)trans-131.7163.3173.167.50000111.4R589 H591 K594 D645R589-C597 PolarHBondContact N-O 3.31Å; R589-C597 PolarHBondContact O-N 2.86Å; R589-C597 PolarHBondContact O-SG 3.37Å; H591-C597 HydrophobicContact CB-CB 3.81Å; K594-C597 HydrophobicContact CD-CB 4.13Å; C597-D645 HydrophobicContact CB-CB 4.15Å; C597-D645 VanDerWaalsContact CB-OD2 3.25Å; C597-D645 WeakPolarHBondContact CB-OD2 3.45Å
598L91.5Very high80.5Confident0 Ų052.7 Ų52.70%029%0.291CS..EExtended strand (participates in β ladder)trans-81.2128.7-179.5-71.4163.2000111L559 V561 I566 V571 V586 A642 P644 D645 Y646L559-L598 HydrophobicContact CD1-CD2 3.4Å; L559-L598 VanDerWaalsContact CD1-CD2 3.4Å; L559-L598 HydrophobicContact CD1-CG 4.38Å; V561-L598 HydrophobicContact CG2-CG 4.22Å; I566-L598 HydrophobicContact CD1-CD1 4.15Å; I566-L598 HydrophobicContact CG2-CD1 4.43Å; I566-L598 HydrophobicContact CG2-CD2 4.42Å; V571-L598 HydrophobicContact CG2-CD1 4.21Å; V571-L598 HydrophobicContact CG2-CD2 4.2Å; V586-L598 HydrophobicContact CG1-CD2 3.54Å; L598-A642 HydrophobicContact CD1-CB 4.36Å; L598-A642 WeakPolarHBondContact CD1-O 3.26Å; L598-P644 HydrophobicContact CB-CB 4.25Å; L598-D645 PolarHBondContact O-N 2.94Å; L598-Y646 PolarHBondContact O-N 3.27Å
599Y95.9Very high78.6Confident0 Ų058 Ų580%033%0.326CS..EExtended strand (participates in β ladder)trans-118.3115170.3-160.4-66.1000109.3V586 V587 R589 F601 Y646 Q648 A670 S695 I699V586-Y599 WeakPolarHBondContact CA-O 3.31Å; V587-Y599 PolarHBondContact N-O 3.35Å; V587-Y599 PolarHBondContact O-N 3.34Å; R589-Y599 HydrophobicContact CB-CD2 4.33Å; Y599-F601 AromaticContact CD1-CD2 3.98Å; Y599-F601 HydrophobicContact CD1-CD2 3.98Å; Y599-F601 HydrophobicContact CD1-CE1 4.23Å; Y599-F601 AromaticContact CD1-CE2 3.46Å; Y599-F601 HydrophobicContact CD1-CE2 3.46Å; Y599-F601 VanDerWaalsContact CD1-CE2 3.46Å; Y599-F601 AromaticContact CD1-CZ 3.62Å; Y599-F601 HydrophobicContact CD1-CZ 3.62Å; Y599-F601 HydrophobicContact CE1-CD1 4.27Å; Y599-F601 HydrophobicContact CE1-CD2 4.38Å; Y599-F601 AromaticContact CE1-CE1 3.73Å; Y599-F601 HydrophobicContact CE1-CE1 3.73Å; Y599-F601 AromaticContact CE1-CE2 3.84Å; Y599-F601 HydrophobicContact CE1-CE2 3.84Å; Y599-F601 AromaticContact CE1-CZ 3.5Å; Y599-F601 HydrophobicContact CE1-CZ 3.5Å; Y599-F601 VanDerWaalsContact CE1-CZ 3.5Å; Y599-F601 HydrophobicContact CG-CE2 4.42Å; Y599-Y646 HydrophobicContact CD2-CD1 4.41Å; Y599-Y646 AromaticContact CD2-CD2 3.7Å; Y599-Y646 HydrophobicContact CD2-CD2 3.7Å; Y599-Y646 AromaticContact CD2-CG 3.53Å; Y599-Y646 HydrophobicContact CD2-CG 3.53Å; Y599-Y646 VanDerWaalsContact CE2-CB 3.45Å; Y599-Y646 HydrophobicContact CE2-CD1 4.09Å; Y599-Y646 HydrophobicContact CE2-CD2 4.19Å; Y599-Y646 AromaticContact CE2-CG 3.63Å; Y599-Y646 HydrophobicContact CE2-CG 3.63Å; Y599-Y646 HydrophobicContact CG-CG 4.4Å; Y599-Q648 HydrophobicContact CE1-CB 3.8Å; Y599-Q648 VanDerWaalsContact CE1-OE1 3.31Å; Y599-Q648 PolarHBondContact OH-OE1 3.03Å; Y599-A670 HydrophobicContact CD1-CB 4.12Å; Y599-A670 HydrophobicContact CD2-CB 3.75Å; Y599-A670 HydrophobicContact CE2-CB 4.3Å; Y599-A670 HydrophobicContact CG-CB 3.65Å; Y599-S695 WeakPolarHBondContact OH-CA 3.29Å; Y599-S695 WeakPolarHBondContact OH-CB 3.35Å; Y599-I699 HydrophobicContact CE2-CD1 4.03Å; Y599-I699 HydrophobicContact CE2-CG1 3.84Å
600C96.1Very high76.6Confident0 Ų059.1 Ų59.10%033%0.334CS..EExtended strand (participates in β ladder)trans-104.6125.8-176-57.20000110.8L575 V586 V602 P644 Y646 I647 Q648L575-C600 HydrophobicContact CD1-CB 4Å; V586-C600 HydrophobicContact CG2-CB 4.18Å; C600-V602 HydrophobicContact CB-CG2 4.5Å; C600-P644 VanDerWaalsContact SG-CB 3.53Å; C600-P644 WeakPolarHBondContact SG-CG 3.25Å; C600-Y646 PolarHBondContact N-O 2.95Å; C600-I647 HydrophobicContact CB-CG1 4.2Å; C600-I647 CarbonylContact O-C 3.22Å; C600-I647 WeakPolarHBondContact O-CA 3.49Å; C600-Q648 PolarHBondContact O-N 3.24Å
601F96.6Very high75Confident0 Ų058.8 Ų58.80%034%0.34CS..EExtended strand (participates in β ladder)trans-100121.4168.7-64.3-90000108.4A584 A585 V587 Y599 Q648 A650 L653 L666 I669 A670 L691A584-F601 CarbonylContact C-O 3.56Å; A584-F601 WeakPolarHBondContact CA-O 3.35Å; A585-F601 HydrophobicContact CB-CB 4.36Å; A585-F601 PolarHBondContact N-O 3.35Å; A585-F601 PolarHBondContact O-N 2.83Å; V587-F601 HydrophobicContact CG2-CD2 4.34Å; V587-F601 HydrophobicContact CG2-CE2 3.68Å; Y599-F601 AromaticContact CD1-CD2 3.98Å; Y599-F601 HydrophobicContact CD1-CD2 3.98Å; Y599-F601 HydrophobicContact CD1-CE1 4.23Å; Y599-F601 AromaticContact CD1-CE2 3.46Å; Y599-F601 HydrophobicContact CD1-CE2 3.46Å; Y599-F601 VanDerWaalsContact CD1-CE2 3.46Å; Y599-F601 AromaticContact CD1-CZ 3.62Å; Y599-F601 HydrophobicContact CD1-CZ 3.62Å; Y599-F601 HydrophobicContact CE1-CD1 4.27Å; Y599-F601 HydrophobicContact CE1-CD2 4.38Å; Y599-F601 AromaticContact CE1-CE1 3.73Å; Y599-F601 HydrophobicContact CE1-CE1 3.73Å; Y599-F601 AromaticContact CE1-CE2 3.84Å; Y599-F601 HydrophobicContact CE1-CE2 3.84Å; Y599-F601 AromaticContact CE1-CZ 3.5Å; Y599-F601 HydrophobicContact CE1-CZ 3.5Å; Y599-F601 VanDerWaalsContact CE1-CZ 3.5Å; Y599-F601 HydrophobicContact CG-CE2 4.42Å; F601-Q648 WeakPolarHBondContact CA-O 3.49Å; F601-A650 HydrophobicContact CB-CB 3.84Å; F601-A650 HydrophobicContact CD1-CB 4.27Å; F601-L653 HydrophobicContact CB-CD2 3.77Å; F601-L666 HydrophobicContact CD1-CD2 3.95Å; F601-L666 HydrophobicContact CD2-CB 4.06Å; F601-L666 HydrophobicContact CD2-CD1 4.13Å; F601-L666 HydrophobicContact CD2-CD2 3.93Å; F601-L666 HydrophobicContact CD2-CG 4.27Å; F601-L666 HydrophobicContact CE1-CD2 3.98Å; F601-L666 HydrophobicContact CE2-CB 3.72Å; F601-L666 HydrophobicContact CE2-CD2 3.97Å; F601-L666 HydrophobicContact CE2-CG 4.31Å; F601-L666 HydrophobicContact CG-CD1 4.48Å; F601-L666 HydrophobicContact CG-CD2 3.91Å; F601-L666 HydrophobicContact CZ-CB 4.24Å; F601-L666 HydrophobicContact CZ-CD2 3.99Å; F601-I669 HydrophobicContact CE1-CG2 4.38Å; F601-I669 HydrophobicContact CZ-CG2 4.28Å; F601-A670 HydrophobicContact CE2-CB 4.43Å; F601-A670 HydrophobicContact CZ-CB 4.38Å; F601-L691 HydrophobicContact CD1-CD2 4Å; F601-L691 HydrophobicContact CE1-CD2 4.31Å
602V95.4Very high73.4Confident0 Ų063.1 Ų63.10%036%0.36CS..EExtended strand (participates in β ladder)trans-121.2122.4-173.2176.40000109.9L575 V581 C600 L604 I622 L630 I647 Q648 S649 A650L575-V602 HydrophobicContact CD1-CG2 4.33Å; V581-V602 HydrophobicContact CB-CG1 4.41Å; V581-V602 HydrophobicContact CG1-CG1 3.98Å; V581-V602 HydrophobicContact CG2-CG1 3.69Å; C600-V602 HydrophobicContact CB-CG2 4.5Å; V602-L604 HydrophobicContact CG1-CD2 3.96Å; V602-I622 HydrophobicContact CB-CD1 4.3Å; V602-I622 HydrophobicContact CG1-CD1 4.19Å; V602-L630 HydrophobicContact CG2-CD1 4.48Å; V602-I647 HydrophobicContact CB-CG2 4.47Å; V602-I647 HydrophobicContact CG2-CG2 3.8Å; V602-Q648 PolarHBondContact N-O 3.17Å; V602-S649 CarbonylContact O-C 3.59Å; V602-S649 WeakPolarHBondContact O-CA 2.99Å; V602-A650 PolarHBondContact O-N 2.84Å
603T93.5Very high72Confident13 Ų1364.5 Ų64.58%0.0836%0.355CS..EExtended strand (participates in β ladder)trans-94.8124.8168-47.70000107.9S582 E583 A650S582-T603 PolarHBondContact N-O 2.74Å; S582-T603 WeakPolarHBondContact OG-CB 3.5Å; S582-T603 WeakPolarHBondContact OG-CG2 3.24Å; S582-T603 PolarHBondContact OG-O 3.05Å; E583-T603 PolarHBondContact N-O 2.81Å; E583-T603 PolarHBondContact O-N 3.46Å; T603-A650 WeakPolarHBondContact CB-O 3.24Å; T603-A650 WeakPolarHBondContact CG2-O 3.34Å; T603-A650 PolarHBondContact OG1-O 2.84Å
604L89.6Confident70.7Confident21 Ų2165.4 Ų65.411%0.1136%0.355CS..EExtended strand (participates in β ladder)trans-86.2162.6176.2-61.9175.5000110.7N580 V581 S582 V602 I608 I621 I622 M626N580-L604 CarbonylContact O-C 3.57Å; N580-L604 WeakPolarHBondContact O-CA 3.48Å; V581-L604 HydrophobicContact CG2-CD2 4.45Å; S582-L604 PolarHBondContact OG-O 3.3Å; S582-L604 VanDerWaalsContact OG-O 3.05Å; V602-L604 HydrophobicContact CG1-CD2 3.96Å; L604-I608 HydrophobicContact CB-CD1 3.65Å; L604-I608 HydrophobicContact CD1-CD1 3.69Å; L604-I608 HydrophobicContact CD2-CD1 4.02Å; L604-I608 HydrophobicContact CG-CD1 3.98Å; L604-I621 HydrophobicContact CD1-CD1 3.81Å; L604-I621 HydrophobicContact CD1-CG1 4.06Å; L604-I622 HydrophobicContact CD1-CD1 3.88Å; L604-I622 HydrophobicContact CD2-CD1 3.94Å; L604-I622 HydrophobicContact CG-CD1 4.03Å; L604-M626 HydrophobicContact CD1-CE 3.67Å; L604-M626 HydrophobicContact CD2-CE 3.59Å; L604-M626 HydrophobicContact CG-CE 4.29Å
605K84Confident69.6Low91 Ų9166.1 Ų66.140%0.39638%0.38SS..PPolyproline II helixtrans-77.4147170.6-67.5177.3-171.2166.90110.3P579 N580 V581 T607 I608P579-K605 VanDerWaalsContact O-CD 3.28Å; P579-K605 WeakPolarHBondContact O-CD 3.49Å; P579-K605 VanDerWaalsContact O-CE 3.23Å; P579-K605 WeakPolarHBondContact O-CE 3.29Å; P579-K605 PolarHBondContact O-NZ 2.86Å; N580-K605 PolarHBondContact O-N 3.02Å; V581-K605 VanDerWaalsContact O-CE 3.32Å; V581-K605 WeakPolarHBondContact O-CE 3.22Å; K605-T607 PolarHBondContact O-N 2.75Å; K605-I608 PolarHBondContact O-N 3.48Å
606D71.1Confident68.8Low169 Ų16970.9 Ų70.990%0.90439%0.386SS*.THydrogen-bonded Turntrans-58.9-15.4178.5-59.7-38.7000114I608D606-I608 PolarHBondContact O-N 2.99Å
607T56.5Low67.7Low117 Ų11775.2 Ų75.272%0.71841%0.408SS*.THydrogen-bonded Turntrans-74.4-4.4-177.8480000114.7K605 P609K605-T607 PolarHBondContact O-N 2.75Å; T607-P609 WeakPolarHBondContact O-CD 3.15Å
608I52.4Low66.3Low38 Ų3878.6 Ų78.620%0.19543%0.427CS..SBendtrans-81.5121.7174.7-56.6174.6000108.1N580 L604 K605 D606 N610 M626N580-I608 HydrophobicContact CB-CD1 3.89Å; L604-I608 HydrophobicContact CB-CD1 3.65Å; L604-I608 HydrophobicContact CD1-CD1 3.69Å; L604-I608 HydrophobicContact CD2-CD1 4.02Å; L604-I608 HydrophobicContact CG-CD1 3.98Å; K605-I608 PolarHBondContact O-N 3.48Å; D606-I608 PolarHBondContact O-N 2.99Å; I608-N610 PolarHBondContact O-N 3.43Å; I608-M626 HydrophobicContact CD1-CE 4.39Å
609P46.9Very low65.3Low113 Ų11382.4 Ų82.473%0.73445%0.45SS*.  trans-63.297.5171.9-14.928.8000108.9T607 D611T607-P609 WeakPolarHBondContact O-CD 3.15Å; P609-D611 PolarHBondContact O-N 2.89Å
610N49.1Very low64.2Low58 Ų5883.8 Ų83.831%0.3146%0.457SS..  trans-73.395.4169-79.5-18.8000107.6I608 H612 M613I608-N610 PolarHBondContact O-N 3.43Å; N610-H612 PolarHBondContact O-N 3.47Å; N610-M613 HydrophobicContact CB-CB 4.25Å; N610-M613 HydrophobicContact CB-CG 3.87Å; N610-M613 PolarHBondContact O-N 3.18Å
611D47Very low63.7Low153 Ų15386.1 Ų86.182%0.81847%0.469SS*.THydrogen-bonded Turntrans-57.3-9.6166.1-89.9-14.8000112.2P609P609-D611 PolarHBondContact O-N 2.89Å
612H44.7Very low63.1Low135 Ų13586.9 Ų86.963%0.62547%0.473SS*.THydrogen-bonded Turntrans-99.110.5175.4-59.5-54.8000115.5N610 N614N610-H612 PolarHBondContact O-N 3.47Å; H612-N614 PolarHBondContact O-N 2.96Å
613M40.2Very low62.7Low152 Ų15290.2 Ų90.275%0.74949%0.493SS*.THydrogen-bonded Turntrans-71.215.9172.3-99.6-76.6-179.200114.8N610 G615N610-M613 HydrophobicContact CB-CB 4.25Å; N610-M613 HydrophobicContact CB-CG 3.87Å; N610-M613 PolarHBondContact O-N 3.18Å; M613-G615 VanDerWaalsContact C-N 3.33Å; M613-G615 PolarHBondContact O-N 3.44Å
614N40.2Very low62.4Low144 Ų14496.4 Ų96.477%0.7752%0.521SS*.THydrogen-bonded Turntrans-86.874.2159.1-78.9-19.8000109.8H612 F616H612-N614 PolarHBondContact O-N 2.96Å; N614-F616 WeakPolarHBondContact O-CD2 3.43Å; N614-F616 PolarHBondContact O-N 2.83Å
615G46.2Very low62.3Low74 Ų74102.3 Ų102.376%0.76355%0.548SS*.THydrogen-bonded Turntrans76.45.7155.700000119.5M613M613-G615 VanDerWaalsContact C-N 3.33Å; M613-G615 PolarHBondContact O-N 3.44Å
616F45.6Very low62.6Low149 Ų14999.6 Ų99.665%0.65454%0.537SS*.  trans-106.681.4178-66.8-80.7000112.1N614 D618 V619N614-F616 WeakPolarHBondContact O-CD2 3.43Å; N614-F616 PolarHBondContact O-N 2.83Å; F616-D618 PolarHBondContact O-N 3.47Å; F616-V619 HydrophobicContact CB-CG2 4.07Å
617M52.8Low63.6Low152 Ų15293.8 Ų93.875%0.74950%0.504SS*.THydrogen-bonded Turntrans-70.3-6.9170.8-71.3-177.292.100113.6
618D58.1Low65.3Low72 Ų7292 Ų9239%0.38550%0.497SS..THydrogen-bonded Turntrans-106.415.4-170.5-74-15.1000113.6F616 K693F616-D618 PolarHBondContact O-N 3.47Å; D618-K693 HydrophobicContact CB-CD 4.47Å; D618-K693 IonicContact OD1-NZ 3.21Å; D618-K693 WeakPolarHBondContact OD2-CD 3.31Å; D618-K693 IonicContact OD2-NZ 3.7Å; D618-K693 PolarHBondContact OD2-NZ 3.27Å
619V69.3Low67.2Low80 Ų8094.9 Ų94.949%0.48551%0.509SS..SBendtrans-115.9137.1177.8-179.40000109.9F616 I621F616-V619 HydrophobicContact CB-CG2 4.07Å; V619-I621 PolarHBondContact O-N 2.97Å
620D74.1Confident69.5Low29 Ų2989.6 Ų89.616%0.15548%0.475CS..  trans-67118.3176.5-166.26.5000110.1I622 S649 L694 V698D620-I622 VanDerWaalsContact C-N 3.33Å; D620-I622 PolarHBondContact OD1-N 3.38Å; D620-S649 WeakPolarHBondContact OD1-CB 3.31Å; D620-S649 PolarHBondContact OD1-N 3.06Å; D620-S649 PolarHBondContact OD1-OG 3.35Å; D620-L694 HydrophobicContact CB-CD2 4.22Å; D620-L694 VanDerWaalsContact N-CD2 3.34Å; D620-V698 HydrophobicContact CB-CG2 4.18Å; D620-V698 WeakPolarHBondContact OD2-CG2 3.2Å
621I83.7Confident71.5Confident48 Ų4887.7 Ų87.725%0.24647%0.466CS..  trans-85.2-8-178.961.3173000112.8L604 V619 T623 S649L604-I621 HydrophobicContact CD1-CD1 3.81Å; L604-I621 HydrophobicContact CD1-CG1 4.06Å; V619-I621 PolarHBondContact O-N 2.97Å; I621-T623 PolarHBondContact O-N 3.16Å; I621-S649 PolarHBondContact N-OG 3.34Å
622I85.4Confident73.4Confident16 Ų1685 Ų858%0.08245%0.448CS..  trans-72.8108.7173.3-57.9-67.4000108.3V602 L604 D620 M626 K627 I647V602-I622 HydrophobicContact CB-CD1 4.3Å; V602-I622 HydrophobicContact CG1-CD1 4.19Å; L604-I622 HydrophobicContact CD1-CD1 3.88Å; L604-I622 HydrophobicContact CD2-CD1 3.94Å; L604-I622 HydrophobicContact CG-CD1 4.03Å; D620-I622 VanDerWaalsContact C-N 3.33Å; D620-I622 PolarHBondContact OD1-N 3.38Å; I622-M626 HydrophobicContact CD1-CE 4.25Å; I622-M626 HydrophobicContact CG2-CB 4.22Å; I622-K627 HydrophobicContact CG2-CB 4.22Å; I622-I647 HydrophobicContact CG2-CG2 4.13Å
623T86.8Confident75.4Confident71 Ų7180.7 Ų80.744%0.43643%0.429SS..  trans-72.1161.6176.672.30000111.1I621 E625 M626 K627I621-T623 PolarHBondContact O-N 3.16Å; T623-E625 PolarHBondContact O-N 3.2Å; T623-M626 HydrophobicContact CG2-SD 4.39Å; T623-M626 PolarHBondContact O-N 2.74Å; T623-M626 WeakPolarHBondContact OG1-CG 3.24Å; T623-M626 PolarHBondContact OG1-N 2.75Å; T623-K627 WeakPolarHBondContact O-CB 3.37Å; T623-K627 PolarHBondContact O-N 3.42Å
624Q86.3Confident77.5Confident143 Ų14373.4 Ų73.467%0.66839%0.393SS*.Hα-helixtrans-62.9-30176.8-165.167.5-7.900112.7S628Q624-S628 WeakPolarHBondContact O-CB 3.49Å; Q624-S628 PolarHBondContact O-N 2.66Å
625E88.6Confident79.5Confident145 Ų14572.1 Ų72.168%0.67838%0.377SS*.Hα-helixtrans-66.4-50.5174-172.5169.6-160.800110.7T623 K627 S628 E629T623-E625 PolarHBondContact O-N 3.2Å; E625-K627 VanDerWaalsContact C-N 3.32Å; E625-K627 PolarHBondContact O-N 3.37Å; E625-S628 WeakPolarHBondContact O-CA 3.42Å; E625-S628 WeakPolarHBondContact O-CB 3.4Å; E625-S628 PolarHBondContact O-N 2.9Å; E625-E629 WeakPolarHBondContact O-CG 3.32Å; E625-E629 PolarHBondContact O-N 2.97Å
626M90.2Very high80.9Confident33 Ų3373.3 Ų73.316%0.16337%0.37CS..Hα-helixtrans-59.4-42.5175-67.5175.971.300111.8L604 I608 I622 T623 S628 E629 L630L604-M626 HydrophobicContact CD1-CE 3.67Å; L604-M626 HydrophobicContact CD2-CE 3.59Å; L604-M626 HydrophobicContact CG-CE 4.29Å; I608-M626 HydrophobicContact CD1-CE 4.39Å; I622-M626 HydrophobicContact CD1-CE 4.25Å; I622-M626 HydrophobicContact CG2-CB 4.22Å; T623-M626 HydrophobicContact CG2-SD 4.39Å; T623-M626 PolarHBondContact O-N 2.74Å; T623-M626 WeakPolarHBondContact OG1-CG 3.24Å; T623-M626 PolarHBondContact OG1-N 2.75Å; M626-S628 VanDerWaalsContact C-N 3.28Å; M626-S628 PolarHBondContact O-N 3.38Å; M626-E629 PolarHBondContact O-N 2.68Å; M626-L630 WeakPolarHBondContact O-CB 3.49Å; M626-L630 VanDerWaalsContact O-CG 3.3Å; M626-L630 WeakPolarHBondContact O-CG 3.36Å; M626-L630 PolarHBondContact O-N 3.23Å
627K91.7Very high82.3Confident48 Ų4872.5 Ų72.521%0.20937%0.366CS..Hα-helixtrans-57.6-43.8175.1-174.7175.1-178.5177.40110.9I622 T623 E625 C631 D645 I647I622-K627 HydrophobicContact CG2-CB 4.22Å; T623-K627 WeakPolarHBondContact O-CB 3.37Å; T623-K627 PolarHBondContact O-N 3.42Å; E625-K627 VanDerWaalsContact C-N 3.32Å; E625-K627 PolarHBondContact O-N 3.37Å; K627-C631 VanDerWaalsContact O-CB 3.3Å; K627-C631 WeakPolarHBondContact O-CB 3.3Å; K627-C631 PolarHBondContact O-N 2.99Å; K627-C631 PolarHBondContact O-SG 2.98Å; K627-D645 PolarHBondContact NZ-O 3.27Å; K627-I647 HydrophobicContact CG-CB 4.24Å; K627-I647 HydrophobicContact CG-CD1 4.09Å; K627-I647 HydrophobicContact CG-CG1 4.25Å
628S91.7Very high83.2Confident80 Ų8066.6 Ų66.656%0.55934%0.337SS*.Hα-helixtrans-64.4-42.5177.5-173.60000112.3Q624 E625 M626 C631 Q632Q624-S628 WeakPolarHBondContact O-CB 3.49Å; Q624-S628 PolarHBondContact O-N 2.66Å; E625-S628 WeakPolarHBondContact O-CA 3.42Å; E625-S628 WeakPolarHBondContact O-CB 3.4Å; E625-S628 PolarHBondContact O-N 2.9Å; M626-S628 VanDerWaalsContact C-N 3.28Å; M626-S628 PolarHBondContact O-N 3.38Å; S628-C631 PolarHBondContact O-N 3.24Å; S628-Q632 WeakPolarHBondContact O-CB 3.5Å; S628-Q632 PolarHBondContact O-N 3.3Å
629E93.1Very high83.6Confident97 Ų9763.5 Ų63.545%0.45332%0.323SS..Hα-helixtrans-63.6-48.5177.9-70.4179.7157.800112.2E625 M626 C631 Q632 M633E625-E629 WeakPolarHBondContact O-CG 3.32Å; E625-E629 PolarHBondContact O-N 2.97Å; M626-E629 PolarHBondContact O-N 2.68Å; E629-C631 PolarHBondContact O-N 2.98Å; E629-Q632 PolarHBondContact O-N 3.24Å; E629-M633 WeakPolarHBondContact O-CB 3.27Å; E629-M633 PolarHBondContact O-N 2.87Å
630L93.8Very high83.8Confident3 Ų363.6 Ų63.62%0.01633%0.325CS..Hα-helixtrans-61.7-43.4177.3-67.8174.8000111.5L575 D578 V581 V602 M626 M633 I634 I647L575-L630 HydrophobicContact CD2-CB 3.9Å; L575-L630 HydrophobicContact CD2-CD1 4.34Å; L575-L630 HydrophobicContact CD2-CD2 3.92Å; L575-L630 HydrophobicContact CD2-CG 4.27Å; D578-L630 HydrophobicContact CB-CD2 3.76Å; V581-L630 HydrophobicContact CG2-CD2 3.89Å; V602-L630 HydrophobicContact CG2-CD1 4.48Å; M626-L630 WeakPolarHBondContact O-CB 3.49Å; M626-L630 VanDerWaalsContact O-CG 3.3Å; M626-L630 WeakPolarHBondContact O-CG 3.36Å; M626-L630 PolarHBondContact O-N 3.23Å; L630-M633 WeakPolarHBondContact O-CB 3.3Å; L630-M633 PolarHBondContact O-N 2.6Å; L630-I634 WeakPolarHBondContact O-CG1 3.28Å; L630-I634 PolarHBondContact O-N 2.85Å; L630-I647 HydrophobicContact CB-CD1 3.8Å; L630-I647 HydrophobicContact CD1-CD1 4.29Å; L630-I647 HydrophobicContact CD1-CG2 4.1Å
631C92.1Very high83.7Confident17 Ų1766.2 Ų66.212%0.11534%0.335CS..Hα-helixtrans-60.2-45.6173.2-790000111.6K627 S628 E629 M633 I634 R635 T643K627-C631 VanDerWaalsContact O-CB 3.3Å; K627-C631 WeakPolarHBondContact O-CB 3.3Å; K627-C631 PolarHBondContact O-N 2.99Å; K627-C631 PolarHBondContact O-SG 2.98Å; S628-C631 PolarHBondContact O-N 3.24Å; E629-C631 PolarHBondContact O-N 2.98Å; C631-M633 VanDerWaalsContact C-N 3.3Å; C631-M633 PolarHBondContact O-N 3.48Å; C631-I634 PolarHBondContact O-N 2.9Å; C631-R635 VanDerWaalsContact O-CG 3.26Å; C631-R635 WeakPolarHBondContact O-CG 3.35Å; C631-R635 PolarHBondContact O-N 2.99Å; C631-T643 HydrophobicContact CB-CG2 3.98Å
632Q88Confident83.5Confident97 Ų9763.9 Ų63.945%0.45332%0.323SS..Hα-helixtrans-64.6-35.8179.2-17655.636.400112S628 E629 R635 T636S628-Q632 WeakPolarHBondContact O-CB 3.5Å; S628-Q632 PolarHBondContact O-N 3.3Å; E629-Q632 PolarHBondContact O-N 3.24Å; Q632-R635 PolarHBondContact O-N 3.48Å; Q632-T636 PolarHBondContact NE2-OG1 2.96Å; Q632-T636 WeakPolarHBondContact O-CB 3.39Å; Q632-T636 PolarHBondContact O-N 2.79Å; Q632-T636 PolarHBondContact O-OG1 3.11Å
633M85.9Confident83.6Confident44 Ų4464.8 Ų64.822%0.21733%0.33CS..Hα-helixtrans-61.2-48.7174.1-170.7172.5-58.700111.2L577 D578 E629 L630 C631 R635 T636 K637L577-M633 HydrophobicContact CB-SD 3.83Å; D578-M633 HydrophobicContact CB-CE 3.72Å; D578-M633 HydrophobicContact CB-SD 3.96Å; E629-M633 WeakPolarHBondContact O-CB 3.27Å; E629-M633 PolarHBondContact O-N 2.87Å; L630-M633 WeakPolarHBondContact O-CB 3.3Å; L630-M633 PolarHBondContact O-N 2.6Å; C631-M633 VanDerWaalsContact C-N 3.3Å; C631-M633 PolarHBondContact O-N 3.48Å; M633-R635 PolarHBondContact O-N 3.14Å; M633-T636 PolarHBondContact O-N 2.94Å; M633-K637 WeakPolarHBondContact O-CB 3.43Å; M633-K637 WeakPolarHBondContact O-CG 3.31Å; M633-K637 PolarHBondContact O-N 2.76Å
634I83.1Confident83.8Confident0 Ų061.8 Ų61.80%031%0.311CS..Hα-helixtrans-62.1-44.6176.5-68.5164.2000111.3V571 A574 L575 L630 C631 T636 K637 I638 G639 A642 P644V571-I634 HydrophobicContact CG1-CD1 3.72Å; V571-I634 HydrophobicContact CG1-CG1 4.27Å; A574-I634 HydrophobicContact CB-CG1 4.08Å; L575-I634 HydrophobicContact CD1-CD1 4.5Å; L575-I634 HydrophobicContact CD2-CD1 3.68Å; L575-I634 HydrophobicContact CD2-CG1 4.32Å; L575-I634 HydrophobicContact CG-CD1 3.92Å; L575-I634 HydrophobicContact CG-CG1 4.41Å; L630-I634 WeakPolarHBondContact O-CG1 3.28Å; L630-I634 PolarHBondContact O-N 2.85Å; C631-I634 PolarHBondContact O-N 2.9Å; I634-T636 PolarHBondContact O-N 3.29Å; I634-K637 PolarHBondContact O-N 2.95Å; I634-I638 HydrophobicContact CG2-CD1 4.19Å; I634-I638 PolarHBondContact O-N 3.38Å; I634-G639 PolarHBondContact O-N 2.82Å; I634-A642 HydrophobicContact CG2-CB 3.94Å; I634-A642 WeakPolarHBondContact CG2-O 3.33Å; I634-P644 HydrophobicContact CD1-CG 3.33Å
635R83.8Confident84.1Confident116 Ų11657 Ų5744%0.43829%0.29SS..Hα-helixtrans-59.8-34.6177.7-70.2-179.8100.4-142.54.6112.8C631 Q632 M633 G639 T643C631-R635 VanDerWaalsContact O-CG 3.26Å; C631-R635 WeakPolarHBondContact O-CG 3.35Å; C631-R635 PolarHBondContact O-N 2.99Å; Q632-R635 PolarHBondContact O-N 3.48Å; M633-R635 PolarHBondContact O-N 3.14Å; R635-G639 VanDerWaalsContact O-CA 3.24Å; R635-G639 WeakPolarHBondContact O-CA 3.24Å; R635-G639 PolarHBondContact O-N 2.89Å; R635-T643 WeakPolarHBondContact CD-OG1 3.3Å; R635-T643 HydrophobicContact CG-CG2 4.37Å; R635-T643 WeakPolarHBondContact CG-OG1 3.32Å; R635-T643 PolarHBondContact NE-OG1 2.96Å
636T75.4Confident84.4Confident99 Ų9951.7 Ų51.761%0.60726%0.264SS*.Hα-helixtrans-77.7-36.6-180-54.90000111.8Q632 M633 I634Q632-T636 PolarHBondContact NE2-OG1 2.96Å; Q632-T636 WeakPolarHBondContact O-CB 3.39Å; Q632-T636 PolarHBondContact O-N 2.79Å; Q632-T636 PolarHBondContact O-OG1 3.11Å; M633-T636 PolarHBondContact O-N 2.94Å; I634-T636 PolarHBondContact O-N 3.29Å
637K73.8Confident84.7Confident132 Ų13250.2 Ų50.257%0.57426%0.257SS*.Hα-helixtrans-86.5-37.4-174.8-68.4-69.1175.3177.20113.8A574 L577 M633 I634A574-K637 HydrophobicContact CB-CB 4.18Å; L577-K637 HydrophobicContact CD1-CD 3.86Å; L577-K637 HydrophobicContact CD1-CG 4.06Å; M633-K637 WeakPolarHBondContact O-CB 3.43Å; M633-K637 WeakPolarHBondContact O-CG 3.31Å; M633-K637 PolarHBondContact O-N 2.76Å; I634-K637 PolarHBondContact O-N 2.95Å
638I71.4Confident84.8Confident28 Ų2848 Ų4814%0.14425%0.247CC..THydrogen-bonded Turntrans-114.8-54.9-173-52.9179.7000109.4E570 V571 A574 I634 F641 A642E570-I638 HydrophobicContact CB-CD1 4.21Å; E570-I638 HydrophobicContact CG-CD1 3.69Å; E570-I638 HydrophobicContact CG-CG1 4Å; V571-I638 HydrophobicContact CB-CD1 4.32Å; V571-I638 HydrophobicContact CG2-CD1 3.86Å; A574-I638 HydrophobicContact CB-CD1 3.97Å; A574-I638 HydrophobicContact CB-CG1 4.3Å; I634-I638 HydrophobicContact CG2-CD1 4.19Å; I634-I638 PolarHBondContact O-N 3.38Å; I638-F641 HydrophobicContact CG2-CE2 4.19Å; I638-F641 HydrophobicContact CG2-CZ 3.94Å; I638-A642 HydrophobicContact CB-CB 3.99Å; I638-A642 HydrophobicContact CG2-CB 3.56Å
639G66.7Low84.9Confident8 Ų844.2 Ų44.28%0.08222%0.221CC..  trans144.7167.2176.900000113.2I634 R635 F641 A642I634-G639 PolarHBondContact O-N 2.82Å; R635-G639 VanDerWaalsContact O-CA 3.24Å; R635-G639 WeakPolarHBondContact O-CA 3.24Å; R635-G639 PolarHBondContact O-N 2.89Å; G639-F641 PolarHBondContact O-N 3.25Å; G639-A642 PolarHBondContact O-N 3.45Å; G639-A642 VanDerWaalsContact O-N 3.09Å
640P73.3Confident84.9Confident82 Ų8239.6 Ų39.653%0.53220%0.2SC..G310 helixtrans-56.7-32.3-178.4-2836.4000114.9A642 T643P640-A642 PolarHBondContact O-N 2.81Å; P640-T643 PolarHBondContact O-N 3.36Å; P640-T643 PolarHBondContact O-OG1 3.22Å
641F72.7Confident84.6Confident83 Ų8342.6 Ų42.636%0.36422%0.219SC..G310 helixtrans-65.6-22.6179.963.8-89.6000113.1H564 I566 I638 G639H564-F641 HydrophobicContact CB-CD2 3.84Å; H564-F641 HydrophobicContact CB-CE2 4.35Å; H564-F641 AromaticContact CD2-CD2 3.94Å; H564-F641 AromaticContact CD2-CG 3.95Å; H564-F641 AromaticContact CG-CD2 3.92Å; I566-F641 HydrophobicContact CD1-CD2 3.74Å; I566-F641 HydrophobicContact CD1-CE2 4.16Å; I566-F641 HydrophobicContact CG1-CD2 4.11Å; I566-F641 HydrophobicContact CG1-CE2 4.14Å; I638-F641 HydrophobicContact CG2-CE2 4.19Å; I638-F641 HydrophobicContact CG2-CZ 3.94Å; G639-F641 PolarHBondContact O-N 3.25Å
642A79Confident84.3Confident0 Ų044.9 Ų44.90%023%0.232CC..G310 helixtrans-94.510.6179.300000114.1I566 L598 I634 I638 G639 P640 P644I566-A642 HydrophobicContact CD1-CB 3.98Å; I566-A642 HydrophobicContact CG2-CB 4.3Å; L598-A642 HydrophobicContact CD1-CB 4.36Å; L598-A642 WeakPolarHBondContact CD1-O 3.26Å; I634-A642 HydrophobicContact CG2-CB 3.94Å; I634-A642 WeakPolarHBondContact CG2-O 3.33Å; I638-A642 HydrophobicContact CB-CB 3.99Å; I638-A642 HydrophobicContact CG2-CB 3.56Å; G639-A642 PolarHBondContact O-N 3.45Å; G639-A642 VanDerWaalsContact O-N 3.09Å; P640-A642 PolarHBondContact O-N 2.81Å; A642-P644 VanDerWaalsContact O-CD 3.31Å; A642-P644 WeakPolarHBondContact O-CD 3.41Å
643T88Confident84.5Confident35 Ų3540.5 Ų40.522%0.21521%0.212CC..  trans-63.9125178.5-48.80000110.2C631 R635 P640C631-T643 HydrophobicContact CB-CG2 3.98Å; R635-T643 WeakPolarHBondContact CD-OG1 3.3Å; R635-T643 HydrophobicContact CG-CG2 4.37Å; R635-T643 WeakPolarHBondContact CG-OG1 3.32Å; R635-T643 PolarHBondContact NE-OG1 2.96Å; P640-T643 PolarHBondContact O-N 3.36Å; P640-T643 PolarHBondContact O-OG1 3.22Å
644P91.4Very high84.7Confident8 Ų838.4 Ų38.45%0.05220%0.202CC..  trans-64.8141.2175.1-22.334.4000113.3L598 C600 I634 A642 I647L598-P644 HydrophobicContact CB-CB 4.25Å; C600-P644 VanDerWaalsContact SG-CB 3.53Å; C600-P644 WeakPolarHBondContact SG-CG 3.25Å; I634-P644 HydrophobicContact CD1-CG 3.33Å; A642-P644 VanDerWaalsContact O-CD 3.31Å; A642-P644 WeakPolarHBondContact O-CD 3.41Å; P644-I647 HydrophobicContact CB-CD1 4.36Å; P644-I647 HydrophobicContact CB-CG1 3.94Å; P644-I647 HydrophobicContact CG-CD1 4.39Å; P644-I647 HydrophobicContact CG-CG1 4.43Å
645D92.9Very high84.8Confident41 Ų4140.4 Ų40.422%0.21921%0.21CC..SBendtrans-82.6-36.5171.6-66.4-106.9000109.9H591 K594 C597 L598 K627H591-D645 IonicContact CD2-OD1 2.87Å; H591-D645 IonicContact NE2-OD1 3.34Å; K594-D645 IonicContact NZ-OD1 2.6Å; K594-D645 PolarHBondContact NZ-OD1 2.83Å; K594-D645 IonicContact NZ-OD2 3.68Å; K594-D645 PolarHBondContact NZ-OD2 3.19Å; C597-D645 HydrophobicContact CB-CB 4.15Å; C597-D645 VanDerWaalsContact CB-OD2 3.25Å; C597-D645 WeakPolarHBondContact CB-OD2 3.45Å; L598-D645 PolarHBondContact O-N 2.94Å; K627-D645 PolarHBondContact NZ-O 3.27Å
646Y94.7Very high84.1Confident35 Ų3536.1 Ų36.114%0.13720%0.197CC..EExtended strand (participates in β ladder)trans-125.2129.5-177.9-55.7-82.4000110.2R589 L598 Y599 C600 V698 I699R589-Y646 PolarHBondContact NH1-OH 3.34Å; L598-Y646 PolarHBondContact O-N 3.27Å; Y599-Y646 HydrophobicContact CD2-CD1 4.41Å; Y599-Y646 AromaticContact CD2-CD2 3.7Å; Y599-Y646 HydrophobicContact CD2-CD2 3.7Å; Y599-Y646 AromaticContact CD2-CG 3.53Å; Y599-Y646 HydrophobicContact CD2-CG 3.53Å; Y599-Y646 VanDerWaalsContact CE2-CB 3.45Å; Y599-Y646 HydrophobicContact CE2-CD1 4.09Å; Y599-Y646 HydrophobicContact CE2-CD2 4.19Å; Y599-Y646 AromaticContact CE2-CG 3.63Å; Y599-Y646 HydrophobicContact CE2-CG 3.63Å; Y599-Y646 HydrophobicContact CG-CG 4.4Å; C600-Y646 PolarHBondContact N-O 2.95Å; Y646-V698 HydrophobicContact CD1-CG1 4.08Å; Y646-I699 HydrophobicContact CD1-CG1 4.4Å; Y646-I699 HydrophobicContact CE1-CG1 4.3Å
647I95.2Very high83.7Confident2 Ų236.5 Ų36.51%0.0119%0.188CC..EExtended strand (participates in β ladder)trans-127.1122.6166.7-55.5-172.1000105.3C600 V602 I622 K627 L630 P644C600-I647 HydrophobicContact CB-CG1 4.2Å; C600-I647 CarbonylContact O-C 3.22Å; C600-I647 WeakPolarHBondContact O-CA 3.49Å; V602-I647 HydrophobicContact CB-CG2 4.47Å; V602-I647 HydrophobicContact CG2-CG2 3.8Å; I622-I647 HydrophobicContact CG2-CG2 4.13Å; K627-I647 HydrophobicContact CG-CB 4.24Å; K627-I647 HydrophobicContact CG-CD1 4.09Å; K627-I647 HydrophobicContact CG-CG1 4.25Å; L630-I647 HydrophobicContact CB-CD1 3.8Å; L630-I647 HydrophobicContact CD1-CD1 4.29Å; L630-I647 HydrophobicContact CD1-CG2 4.1Å; P644-I647 HydrophobicContact CB-CD1 4.36Å; P644-I647 HydrophobicContact CB-CG1 3.94Å; P644-I647 HydrophobicContact CG-CD1 4.39Å; P644-I647 HydrophobicContact CG-CG1 4.43Å
648Q94.8Very high83.4Confident0 Ų033.2 Ų33.20%018%0.181CC..EExtended strand (participates in β ladder)trans-126138.4-176.9-176.9-162.1-4300108.8Y599 C600 F601 V602 L691 L694 S695 V698Y599-Q648 HydrophobicContact CE1-CB 3.8Å; Y599-Q648 VanDerWaalsContact CE1-OE1 3.31Å; Y599-Q648 PolarHBondContact OH-OE1 3.03Å; C600-Q648 PolarHBondContact O-N 3.24Å; F601-Q648 WeakPolarHBondContact CA-O 3.49Å; V602-Q648 PolarHBondContact N-O 3.17Å; Q648-L691 PolarHBondContact NE2-O 3.41Å; Q648-L691 VanDerWaalsContact NE2-O 3.14Å; Q648-L694 HydrophobicContact CG-CB 3.96Å; Q648-S695 VanDerWaalsContact OE1-CA 3.25Å; Q648-S695 VanDerWaalsContact OE1-CB 3.32Å; Q648-V698 HydrophobicContact CB-CG1 4.47Å; Q648-V698 HydrophobicContact CB-CG2 4.06Å; Q648-V698 HydrophobicContact CG-CG2 3.83Å
649S93.2Very high83.4Confident2 Ų233.6 Ų33.61%0.01419%0.192CC..EExtended strand (participates in β ladder)trans-61.4139.6165.454.20000112.1V602 D620 I621 L694V602-S649 CarbonylContact O-C 3.59Å; V602-S649 WeakPolarHBondContact O-CA 2.99Å; D620-S649 WeakPolarHBondContact OD1-CB 3.31Å; D620-S649 PolarHBondContact OD1-N 3.06Å; D620-S649 PolarHBondContact OD1-OG 3.35Å; I621-S649 PolarHBondContact N-OG 3.34Å; S649-L694 WeakPolarHBondContact O-CD1 3.32Å
650A93.4Very high83.8Confident0 Ų040 Ų400%022%0.217CC..  trans-13384.4172.500000108.6F601 V602 T603 V652 L653 L691F601-A650 HydrophobicContact CB-CB 3.84Å; F601-A650 HydrophobicContact CD1-CB 4.27Å; V602-A650 PolarHBondContact O-N 2.84Å; T603-A650 WeakPolarHBondContact CB-O 3.24Å; T603-A650 WeakPolarHBondContact CG2-O 3.34Å; T603-A650 PolarHBondContact OG1-O 2.84Å; A650-V652 PolarHBondContact O-N 2.82Å; A650-V652 VanDerWaalsContact O-N 3.16Å; A650-L653 HydrophobicContact CB-CD2 3.65Å; A650-L653 HydrophobicContact CB-CG 4.18Å; A650-L691 HydrophobicContact CB-CD2 3.58Å
651P87.1Confident84.3Confident65 Ų6537.3 Ų37.342%0.42220%0.199SC..SBendtrans-54.3-36.2179.9-26.134.3000112.6
652V86.6Confident84.6Confident66 Ų6634.6 Ų34.640%0.419%0.187SC..SBendtrans-132.2118.3173-177.20000108.7A650 C687A650-V652 PolarHBondContact O-N 2.82Å; A650-V652 VanDerWaalsContact O-N 3.16Å; V652-C687 HydrophobicContact CB-CB 3.78Å; V652-C687 HydrophobicContact CG1-CB 3.77Å; V652-C687 WeakPolarHBondContact O-CB 3.36Å
653L91.8Very high84.9Confident4 Ų436.8 Ų36.82%0.02120%0.196CC..  trans-79.5143.3171.7-72.2168.4000110.7E583 A585 F601 A650 K655 I661 L666E583-L653 HydrophobicContact CB-CD1 3.8Å; A585-L653 HydrophobicContact CB-CD1 4.21Å; A585-L653 HydrophobicContact CB-CD2 3.89Å; F601-L653 HydrophobicContact CB-CD2 3.77Å; A650-L653 HydrophobicContact CB-CD2 3.65Å; A650-L653 HydrophobicContact CB-CG 4.18Å; L653-K655 PolarHBondContact O-N 3.41Å; L653-K655 VanDerWaalsContact O-N 3.08Å; L653-I661 HydrophobicContact CB-CG1 4.48Å; L653-I661 HydrophobicContact CD1-CD1 3.87Å; L653-I661 HydrophobicContact CD1-CG1 4.32Å; L653-L666 HydrophobicContact CD2-CD1 4.07Å; L653-L666 HydrophobicContact CD2-CD2 4.4Å
654P89.5Confident84.5Confident1 Ų139.2 Ų39.21%0.00620%0.201CC..  trans-70.1109.6177.828.3-31.1000109I661 I662 I665 L666 L682 L688 L691P654-I661 CarbonylContact O-C 3.58Å; P654-I661 WeakPolarHBondContact O-CA 3.25Å; P654-I662 PolarHBondContact O-N 2.93Å; P654-I665 HydrophobicContact CB-CG2 4.39Å; P654-I665 HydrophobicContact CG-CB 4.5Å; P654-I665 HydrophobicContact CG-CG2 4.27Å; P654-L666 HydrophobicContact CG-CD1 4.33Å; P654-L666 HydrophobicContact CG-CD2 3.62Å; P654-L666 HydrophobicContact CG-CG 3.69Å; P654-L682 HydrophobicContact CB-CD1 3.87Å; P654-L682 HydrophobicContact CB-CG 4.48Å; P654-L688 HydrophobicContact CB-CD2 4.17Å; P654-L691 HydrophobicContact CG-CD1 4.3Å
655K85.3Confident84.3Confident41 Ų4138.9 Ų38.918%0.17820%0.199CC..BIsolated β-bridgetrans-117.3152-178.4-66.4173.2-162.2178.30111.9E583 L653 G659 K660 I661 L682 L683E583-K655 VanDerWaalsContact OE1-CE 3.28Å; E583-K655 WeakPolarHBondContact OE1-CE 3.33Å; E583-K655 IonicContact OE1-NZ 2.77Å; E583-K655 PolarHBondContact OE1-NZ 3.4Å; E583-K655 IonicContact OE2-NZ 3.34Å; E583-K655 PolarHBondContact OE2-NZ 3.39Å; L653-K655 PolarHBondContact O-N 3.41Å; L653-K655 VanDerWaalsContact O-N 3.08Å; K655-G659 WeakPolarHBondContact CD-O 3.24Å; K655-K660 CarbonylContact C-O 3.51Å; K655-K660 WeakPolarHBondContact CA-O 3.28Å; K655-I661 HydrophobicContact CG-CG1 4.07Å; K655-L682 WeakPolarHBondContact O-CA 3.47Å; K655-L683 WeakPolarHBondContact O-CB 3.38Å; K655-L683 PolarHBondContact O-N 2.78Å
656T69.5Low84.3Confident26 Ų2636.9 Ų36.916%0.1619%0.188CC..BIsolated β-bridgetrans-65.9166165.264.60000110.2S658 G659 K660 I662 T681T656-S658 PolarHBondContact O-N 2.89Å; T656-S658 VanDerWaalsContact O-N 3.08Å; T656-S658 PolarHBondContact OG1-N 2.8Å; T656-S658 PolarHBondContact OG1-OG 2.82Å; T656-G659 PolarHBondContact O-N 3.32Å; T656-G659 PolarHBondContact OG1-N 3.03Å; T656-K660 HydrophobicContact CG2-CB 4.26Å; T656-K660 PolarHBondContact N-O 3.32Å; T656-K660 WeakPolarHBondContact OG1-CB 3.48Å; T656-K660 PolarHBondContact OG1-N 2.85Å; T656-K660 VanDerWaalsContact OG1-N 3.08Å; T656-I662 HydrophobicContact CG2-CD1 3.92Å; T656-I662 HydrophobicContact CG2-CG1 3.74Å; T656-T681 CarbonylContact C-O 3.58Å; T656-T681 VanDerWaalsContact CA-O 3.3Å; T656-T681 WeakPolarHBondContact CA-O 3.32Å
657R68.1Low84.1Confident108 Ų10837.6 Ų37.641%0.40819%0.191SC..THydrogen-bonded Turntrans-56.8-20.8169.3-66.1-179.4178.7-171.3-1.5114.4G168 T681 L683G168-R657 WeakPolarHBondContact O-CD 3.4Å; G168-R657 PolarHBondContact O-NH1 3.16Å; R657-T681 PolarHBondContact N-O 2.91Å; R657-L683 HydrophobicContact CG-CD1 4.5Å
658S67.8Low83.8Confident63 Ų6339.4 Ų39.444%0.44120%0.198SC..THydrogen-bonded Turntrans-87.3-1.2173.960.20000113.9T656T656-S658 PolarHBondContact O-N 2.89Å; T656-S658 VanDerWaalsContact O-N 3.08Å; T656-S658 PolarHBondContact OG1-N 2.8Å; T656-S658 PolarHBondContact OG1-OG 2.82Å
659G70.9Confident83.8Confident36 Ų3639.4 Ų39.437%0.37120%0.198SC..SBendtrans90.20.618000000115K655 T656K655-G659 WeakPolarHBondContact CD-O 3.24Å; T656-G659 PolarHBondContact O-N 3.32Å; T656-G659 PolarHBondContact OG1-N 3.03Å
660K74.5Confident83.8Confident141 Ų14139.3 Ų39.361%0.61320%0.198SC*.  trans-75.1129.5179.3-175.4175.9-178.8172.60110.8K655 T656 I662K655-K660 CarbonylContact C-O 3.51Å; K655-K660 WeakPolarHBondContact CA-O 3.28Å; T656-K660 HydrophobicContact CG2-CB 4.26Å; T656-K660 PolarHBondContact N-O 3.32Å; T656-K660 WeakPolarHBondContact OG1-CB 3.48Å; T656-K660 PolarHBondContact OG1-N 2.85Å; T656-K660 VanDerWaalsContact OG1-N 3.08Å; K660-I662 PolarHBondContact O-N 2.89Å
661I83.2Confident83.7Confident27 Ų2741.4 Ų41.414%0.13821%0.209CC..BIsolated β-bridgetrans-64.9132.4175.3-61.3161.4000110.5A585 L653 P654 K655 R663 L666A585-I661 HydrophobicContact CB-CD1 4.3Å; A585-I661 HydrophobicContact CB-CG2 3.98Å; L653-I661 HydrophobicContact CB-CG1 4.48Å; L653-I661 HydrophobicContact CD1-CD1 3.87Å; L653-I661 HydrophobicContact CD1-CG1 4.32Å; P654-I661 CarbonylContact O-C 3.58Å; P654-I661 WeakPolarHBondContact O-CA 3.25Å; K655-I661 HydrophobicContact CG-CG1 4.07Å; I661-R663 HydrophobicContact CG2-CG 4.25Å; I661-R663 PolarHBondContact O-N 2.87Å; I661-L666 HydrophobicContact CG2-CD1 3.7Å
662I80Confident84Confident25 Ų2542.7 Ų42.713%0.12821%0.209CC..  trans-93.577.1-178.9-54.3168.4000109.1P654 T656 K660 R664 I665 L682P654-I662 PolarHBondContact O-N 2.93Å; T656-I662 HydrophobicContact CG2-CD1 3.92Å; T656-I662 HydrophobicContact CG2-CG1 3.74Å; K660-I662 PolarHBondContact O-N 2.89Å; I662-R664 PolarHBondContact O-N 3.43Å; I662-R664 VanDerWaalsContact O-N 3.15Å; I662-I665 HydrophobicContact CB-CD1 4.19Å; I662-I665 HydrophobicContact CD1-CD1 4.5Å; I662-I665 HydrophobicContact CG2-CB 4.37Å; I662-I665 HydrophobicContact CG2-CD1 3.68Å; I662-I665 HydrophobicContact CG2-CG1 3.82Å; I662-I665 PolarHBondContact O-N 2.94Å; I662-L682 HydrophobicContact CD1-CB 4.35Å; I662-L682 HydrophobicContact CD1-CD1 3.76Å; I662-L682 HydrophobicContact CD1-CG 4.2Å
663R84.4Confident84.1Confident46 Ų4642.6 Ų42.617%0.17421%0.207CC..Hα-helixtrans-57.5-28.7-176.3-71.5-173.8-177.678.23.6114.7D557 E572 V587 I661 I665 L666 R667D557-R663 WeakPolarHBondContact OD2-CD 3.41Å; E572-R663 IonicContact OE1-CZ 3.89Å; E572-R663 IonicContact OE1-NE 3.84Å; E572-R663 PolarHBondContact OE1-NE 3.1Å; E572-R663 IonicContact OE1-NH2 3.34Å; E572-R663 PolarHBondContact OE1-NH2 3.06Å; E572-R663 IonicContact OE2-CZ 3.9Å; E572-R663 IonicContact OE2-NH2 2.78Å; E572-R663 PolarHBondContact OE2-NH2 3.32Å; V587-R663 HydrophobicContact CG1-CB 4.13Å; V587-R663 HydrophobicContact CG1-CG 4.38Å; I661-R663 HydrophobicContact CG2-CG 4.25Å; I661-R663 PolarHBondContact O-N 2.87Å; R663-I665 PolarHBondContact O-N 2.92Å; R663-L666 PolarHBondContact O-N 2.93Å; R663-R667 WeakPolarHBondContact O-CB 3.31Å; R663-R667 PolarHBondContact O-N 3.35Å
664R79.8Confident84.1Confident86 Ų8646 Ų4633%0.32522%0.22SC..Hα-helixtrans-54.3-39.6174.1-177174.274.286.32.5112.3I662 K668 F676 D678I662-R664 PolarHBondContact O-N 3.43Å; I662-R664 VanDerWaalsContact O-N 3.15Å; R664-K668 WeakPolarHBondContact O-CB 3.3Å; R664-K668 PolarHBondContact O-N 2.94Å; R664-F676 PolarHBondContact NH1-O 3.06Å; R664-F676 PolarHBondContact NH2-O 3.29Å; R664-D678 PolarHBondContact NH2-O 2.7Å
665I87.5Confident83.9Confident1 Ų153.6 Ų53.61%0.00526%0.255CS..Hα-helixtrans-73.3-46.8179.4-68.7174.7000110.3P654 I662 R663 R667 K668 I669 F676 T679 L682 L688P654-I665 HydrophobicContact CB-CG2 4.39Å; P654-I665 HydrophobicContact CG-CB 4.5Å; P654-I665 HydrophobicContact CG-CG2 4.27Å; I662-I665 HydrophobicContact CB-CD1 4.19Å; I662-I665 HydrophobicContact CD1-CD1 4.5Å; I662-I665 HydrophobicContact CG2-CB 4.37Å; I662-I665 HydrophobicContact CG2-CD1 3.68Å; I662-I665 HydrophobicContact CG2-CG1 3.82Å; I662-I665 PolarHBondContact O-N 2.94Å; R663-I665 PolarHBondContact O-N 2.92Å; I665-R667 VanDerWaalsContact C-N 3.3Å; I665-R667 PolarHBondContact O-N 3.3Å; I665-K668 WeakPolarHBondContact O-CB 3.3Å; I665-K668 PolarHBondContact O-N 3.22Å; I665-K668 VanDerWaalsContact O-N 3.12Å; I665-I669 HydrophobicContact CG2-CD1 4.04Å; I665-I669 WeakPolarHBondContact O-CG1 3.25Å; I665-I669 PolarHBondContact O-N 3.28Å; I665-F676 HydrophobicContact CB-CD1 4.3Å; I665-F676 HydrophobicContact CG1-CB 4.42Å; I665-F676 HydrophobicContact CG1-CD1 4.22Å; I665-F676 HydrophobicContact CG2-CD1 3.88Å; I665-F676 HydrophobicContact CG2-CE1 3.91Å; I665-F676 HydrophobicContact CG2-CG 4.45Å; I665-F676 HydrophobicContact CG2-CZ 4.49Å; I665-T679 HydrophobicContact CD1-CG2 3.94Å; I665-L682 HydrophobicContact CD1-CD1 3.13Å; I665-L688 HydrophobicContact CG2-CD2 3.46Å; I665-L688 VanDerWaalsContact CG2-CD2 3.46Å
666L93.4Very high83.7Confident0 Ų052.9 Ų52.90%025%0.252CS..Hα-helixtrans-58.1-42.5176.8-67.9177.7000112A585 V587 F601 L653 P654 I661 R663 K668 I669 A670 L691A585-L666 HydrophobicContact CB-CD1 3.42Å; A585-L666 VanDerWaalsContact CB-CD1 3.42Å; V587-L666 HydrophobicContact CG1-CB 3.78Å; V587-L666 HydrophobicContact CG2-CB 4.39Å; F601-L666 HydrophobicContact CD1-CD2 3.95Å; F601-L666 HydrophobicContact CD2-CB 4.06Å; F601-L666 HydrophobicContact CD2-CD1 4.13Å; F601-L666 HydrophobicContact CD2-CD2 3.93Å; F601-L666 HydrophobicContact CD2-CG 4.27Å; F601-L666 HydrophobicContact CE1-CD2 3.98Å; F601-L666 HydrophobicContact CE2-CB 3.72Å; F601-L666 HydrophobicContact CE2-CD2 3.97Å; F601-L666 HydrophobicContact CE2-CG 4.31Å; F601-L666 HydrophobicContact CG-CD1 4.48Å; F601-L666 HydrophobicContact CG-CD2 3.91Å; F601-L666 HydrophobicContact CZ-CB 4.24Å; F601-L666 HydrophobicContact CZ-CD2 3.99Å; L653-L666 HydrophobicContact CD2-CD1 4.07Å; L653-L666 HydrophobicContact CD2-CD2 4.4Å; P654-L666 HydrophobicContact CG-CD1 4.33Å; P654-L666 HydrophobicContact CG-CD2 3.62Å; P654-L666 HydrophobicContact CG-CG 3.69Å; I661-L666 HydrophobicContact CG2-CD1 3.7Å; R663-L666 PolarHBondContact O-N 2.93Å; L666-K668 VanDerWaalsContact C-N 3.33Å; L666-K668 PolarHBondContact O-N 3.4Å; L666-I669 PolarHBondContact O-N 2.99Å; L666-A670 WeakPolarHBondContact O-CB 3.35Å; L666-A670 PolarHBondContact O-N 3.4Å; L666-L691 HydrophobicContact CD2-CD1 4.08Å
667R89.7Confident84Confident50 Ų5054.5 Ų54.519%0.18927%0.274CS..Hα-helixtrans-61.6-42.3176-167.2-178.7-55-101.4-4.4111.5D556 D557 V587 R663 I665 A670 N671D556-R667 VanDerWaalsContact O-CZ 3.26Å; D556-R667 PolarHBondContact O-NH1 3.35Å; D556-R667 PolarHBondContact O-NH2 3.05Å; D557-R667 IonicContact OD1-NH2 2.65Å; D557-R667 PolarHBondContact OD1-NH2 3.3Å; V587-R667 HydrophobicContact CB-CB 4.03Å; V587-R667 HydrophobicContact CB-CG 4.39Å; V587-R667 HydrophobicContact CG1-CB 4.2Å; V587-R667 HydrophobicContact CG2-CB 4.42Å; R663-R667 WeakPolarHBondContact O-CB 3.31Å; R663-R667 PolarHBondContact O-N 3.35Å; I665-R667 VanDerWaalsContact C-N 3.3Å; I665-R667 PolarHBondContact O-N 3.3Å; R667-A670 PolarHBondContact O-N 3.44Å; R667-N671 WeakPolarHBondContact O-CB 3.3Å; R667-N671 PolarHBondContact O-N 3.46Å; R667-N671 PolarHBondContact O-ND2 3.34Å
668K89.1Confident83.9Confident40 Ų4052.8 Ų52.817%0.17427%0.273CS..Hα-helixtrans-61-47.9174.6-96.4-175.1178.8-87.30111.8R664 I665 L666 A670 N671 E672 D673 E675 F676R664-K668 WeakPolarHBondContact O-CB 3.3Å; R664-K668 PolarHBondContact O-N 2.94Å; I665-K668 WeakPolarHBondContact O-CB 3.3Å; I665-K668 PolarHBondContact O-N 3.22Å; I665-K668 VanDerWaalsContact O-N 3.12Å; L666-K668 VanDerWaalsContact C-N 3.33Å; L666-K668 PolarHBondContact O-N 3.4Å; K668-A670 PolarHBondContact O-N 3.04Å; K668-N671 CarbonylContact O-C 3.37Å; K668-N671 PolarHBondContact O-N 3.4Å; K668-N671 VanDerWaalsContact O-N 3.17Å; K668-E672 PolarHBondContact O-N 3.44Å; K668-E672 VanDerWaalsContact O-N 3.09Å; K668-D673 CarbonylContact C-O 3.59Å; K668-D673 WeakPolarHBondContact CB-O 3.46Å; K668-D673 HydrophobicContact CG-CB 4.22Å; K668-D673 IonicContact NZ-OD1 3.84Å; K668-D673 PolarHBondContact NZ-OD1 2.93Å; K668-D673 IonicContact NZ-OD2 3.97Å; K668-D673 PolarHBondContact NZ-OD2 3.4Å; K668-D673 PolarHBondContact O-N 3.29Å; K668-D673 VanDerWaalsContact O-O 3.13Å; K668-E675 WeakPolarHBondContact CD-O 3.43Å; K668-E675 WeakPolarHBondContact CE-O 3.43Å; K668-E675 PolarHBondContact NZ-O 2.84Å; K668-F676 HydrophobicContact CB-CD1 3.89Å; K668-F676 HydrophobicContact CB-CE1 3.8Å; K668-F676 HydrophobicContact CD-CD1 3.9Å
669I94.5Very high84.3Confident0 Ų051 Ų510%026%0.26CS..Hα-helixtrans-57.9-49.8174.3-66.2173.4000111.3F601 I665 L666 N671 E672 F676 L691 I692 S695F601-I669 HydrophobicContact CE1-CG2 4.38Å; F601-I669 HydrophobicContact CZ-CG2 4.28Å; I665-I669 HydrophobicContact CG2-CD1 4.04Å; I665-I669 WeakPolarHBondContact O-CG1 3.25Å; I665-I669 PolarHBondContact O-N 3.28Å; L666-I669 PolarHBondContact O-N 2.99Å; I669-N671 PolarHBondContact O-N 2.92Å; I669-E672 PolarHBondContact O-N 3.28Å; I669-F676 HydrophobicContact CD1-CE1 4.44Å; I669-F676 HydrophobicContact CD1-CZ 4.27Å; I669-F676 HydrophobicContact CG1-CE1 3.73Å; I669-F676 HydrophobicContact CG1-CZ 3.72Å; I669-L691 HydrophobicContact CD1-CB 3.75Å; I669-L691 HydrophobicContact CD1-CD1 4.29Å; I669-I692 HydrophobicContact CD1-CG1 4.23Å; I669-I692 HydrophobicContact CG1-CG1 4.03Å; I669-S695 WeakPolarHBondContact CG2-OG 3.33Å
670A94.1Very high84.2Confident0 Ų050.3 Ų50.30%025%0.249CC..Hα-helixtrans-60.5-28.7179.500000113.1V587 R589 Y599 F601 L666 R667 K668V587-A670 HydrophobicContact CG2-CB 3.79Å; R589-A670 HydrophobicContact CB-CB 4.35Å; R589-A670 WeakPolarHBondContact CD-O 3.34Å; R589-A670 VanDerWaalsContact CG-O 3.24Å; R589-A670 WeakPolarHBondContact CG-O 3.38Å; R589-A670 PolarHBondContact NE-O 2.68Å; Y599-A670 HydrophobicContact CD1-CB 4.12Å; Y599-A670 HydrophobicContact CD2-CB 3.75Å; Y599-A670 HydrophobicContact CE2-CB 4.3Å; Y599-A670 HydrophobicContact CG-CB 3.65Å; F601-A670 HydrophobicContact CE2-CB 4.43Å; F601-A670 HydrophobicContact CZ-CB 4.38Å; L666-A670 WeakPolarHBondContact O-CB 3.35Å; L666-A670 PolarHBondContact O-N 3.4Å; R667-A670 PolarHBondContact O-N 3.44Å; K668-A670 PolarHBondContact O-N 3.04Å
671N91.8Very high84.1Confident44 Ų4445.7 Ų45.724%0.23523%0.232CC..THydrogen-bonded Turntrans-97.69.9177.6-72.6-79.8000113.9G588 K590 R667 K668 I669 D673G588-N671 PolarHBondContact O-ND2 3.16Å; K590-N671 WeakPolarHBondContact CG-OD1 3.42Å; K590-N671 PolarHBondContact N-OD1 2.96Å; R667-N671 WeakPolarHBondContact O-CB 3.3Å; R667-N671 PolarHBondContact O-N 3.46Å; R667-N671 PolarHBondContact O-ND2 3.34Å; K668-N671 CarbonylContact O-C 3.37Å; K668-N671 PolarHBondContact O-N 3.4Å; K668-N671 VanDerWaalsContact O-N 3.17Å; I669-N671 PolarHBondContact O-N 2.92Å; N671-D673 PolarHBondContact O-N 3.43Å
672E92.3Very high83.7Confident91 Ų9144.6 Ų44.643%0.42523%0.227SC..THydrogen-bonded Turntrans5927.8179.5-55.9171.477.600113.5R589 K668 I669 I699R589-E672 IonicContact NH2-OE2 3.52Å; R589-E672 PolarHBondContact NH2-OE2 3.29Å; R589-E672 VanDerWaalsContact NH2-OE2 3.11Å; K668-E672 PolarHBondContact O-N 3.44Å; K668-E672 VanDerWaalsContact O-N 3.09Å; I669-E672 PolarHBondContact O-N 3.28Å; E672-I699 HydrophobicContact CG-CD1 3.95Å
673D89.9Confident83.7Confident65 Ų6549 Ų4935%0.34825%0.25SC..  trans-103.4108.8171.9170.50.2000108.9K668 N671 E675K668-D673 CarbonylContact C-O 3.59Å; K668-D673 WeakPolarHBondContact CB-O 3.46Å; K668-D673 HydrophobicContact CG-CB 4.22Å; K668-D673 IonicContact NZ-OD1 3.84Å; K668-D673 PolarHBondContact NZ-OD1 2.93Å; K668-D673 IonicContact NZ-OD2 3.97Å; K668-D673 PolarHBondContact NZ-OD2 3.4Å; K668-D673 PolarHBondContact O-N 3.29Å; K668-D673 VanDerWaalsContact O-O 3.13Å; N671-D673 PolarHBondContact O-N 3.43Å; D673-E675 PolarHBondContact OD1-N 3.13Å
674Y90.7Very high83.6Confident75 Ų7549.6 Ų49.629%0.29426%0.257SS..  trans-99.411.4-174.8-51.1-56.4000113.8F676 I692 K696Y674-F676 HydrophobicContact CD1-CZ 4.15Å; Y674-F676 WeakPolarHBondContact O-CD2 3.31Å; Y674-F676 PolarHBondContact O-N 2.93Å; Y674-I692 HydrophobicContact CD1-CD1 3.85Å; Y674-I692 HydrophobicContact CD1-CG1 3.77Å; Y674-I692 HydrophobicContact CD1-CG2 4.19Å; Y674-I692 HydrophobicContact CE1-CB 4.25Å; Y674-I692 HydrophobicContact CE1-CD1 4.31Å; Y674-I692 HydrophobicContact CE1-CG1 3.76Å; Y674-I692 HydrophobicContact CE1-CG2 3.65Å; Y674-I692 HydrophobicContact CE2-CG2 4.48Å; Y674-I692 HydrophobicContact CG-CD1 4.45Å; Y674-K696 VanDerWaalsContact OH-CE 3.26Å; Y674-K696 WeakPolarHBondContact OH-CE 3.47Å
675E86.1Confident83.8Confident160 Ų16051.1 Ų51.175%0.74826%0.263SS*.  trans-86.377.8176.2-66.7-170.1173.500111.1K668 D673 G677K668-E675 WeakPolarHBondContact CD-O 3.43Å; K668-E675 WeakPolarHBondContact CE-O 3.43Å; K668-E675 PolarHBondContact NZ-O 2.84Å; D673-E675 PolarHBondContact OD1-N 3.13Å; E675-G677 VanDerWaalsContact C-N 3.26Å; E675-G677 PolarHBondContact O-N 2.96Å; E675-G677 VanDerWaalsContact O-N 3.12Å
676F80.3Confident83.6Confident26 Ų2654.7 Ų54.711%0.11429%0.288CS..  trans-70.5-8.3-169.7-56.2-59.4000116.4R664 I665 K668 I669 Y674 T679 L688 I692R664-F676 PolarHBondContact NH1-O 3.06Å; R664-F676 PolarHBondContact NH2-O 3.29Å; I665-F676 HydrophobicContact CB-CD1 4.3Å; I665-F676 HydrophobicContact CG1-CB 4.42Å; I665-F676 HydrophobicContact CG1-CD1 4.22Å; I665-F676 HydrophobicContact CG2-CD1 3.88Å; I665-F676 HydrophobicContact CG2-CE1 3.91Å; I665-F676 HydrophobicContact CG2-CG 4.45Å; I665-F676 HydrophobicContact CG2-CZ 4.49Å; K668-F676 HydrophobicContact CB-CD1 3.89Å; K668-F676 HydrophobicContact CB-CE1 3.8Å; K668-F676 HydrophobicContact CD-CD1 3.9Å; I669-F676 HydrophobicContact CD1-CE1 4.44Å; I669-F676 HydrophobicContact CD1-CZ 4.27Å; I669-F676 HydrophobicContact CG1-CE1 3.73Å; I669-F676 HydrophobicContact CG1-CZ 3.72Å; Y674-F676 HydrophobicContact CD1-CZ 4.15Å; Y674-F676 WeakPolarHBondContact O-CD2 3.31Å; Y674-F676 PolarHBondContact O-N 2.93Å; F676-T679 HydrophobicContact CB-CG2 3.59Å; F676-L688 HydrophobicContact CD2-CD1 4.16Å; F676-L688 HydrophobicContact CE2-CD1 4.27Å; F676-I692 HydrophobicContact CE2-CD1 4.01Å; F676-I692 HydrophobicContact CZ-CD1 3.91Å; F676-I692 HydrophobicContact CZ-CG1 4.37Å
677G75.4Confident83.3Confident60 Ų6055 Ų5562%0.61929%0.29SS*.  trans61.2-145.1-172.800000112E675 T679E675-G677 VanDerWaalsContact C-N 3.26Å; E675-G677 PolarHBondContact O-N 2.96Å; E675-G677 VanDerWaalsContact O-N 3.12Å; G677-T679 PolarHBondContact O-N 2.94Å
678D67.2Low83.3Confident72 Ų7253.4 Ų53.439%0.38529%0.285SS..  trans-66.2118.6179.2-177.422000111.7R664 S680R664-D678 PolarHBondContact NH2-O 2.7Å; D678-S680 WeakPolarHBondContact OD1-CB 3.47Å; D678-S680 PolarHBondContact OD1-N 3.49Å; D678-S680 PolarHBondContact OD1-OG 2.85Å; D678-S680 PolarHBondContact OD2-OG 3.21Å; D678-S680 VanDerWaalsContact OD2-OG 3.13Å
679T75.3Confident83.3Confident27 Ų2757.3 Ų57.317%0.16630%0.304CS..  trans-116.78.1176.149.70000111.8I665 F676 G677 T681 L682 Y685I665-T679 HydrophobicContact CD1-CG2 3.94Å; F676-T679 HydrophobicContact CB-CG2 3.59Å; G677-T679 PolarHBondContact O-N 2.94Å; T679-T681 PolarHBondContact O-N 3.08Å; T679-L682 WeakPolarHBondContact O-CB 3.39Å; T679-L682 PolarHBondContact O-N 2.82Å; T679-Y685 VanDerWaalsContact C-OH 3.23Å; T679-Y685 PolarHBondContact O-OH 3.02Å; T679-Y685 WeakPolarHBondContact OG1-CE1 3Å
680S70.2Confident83Confident21 Ų2158.8 Ų58.815%0.14731%0.313CS..THydrogen-bonded Turntrans-56.2-24.1-175.868.70000114.7D678 Y685D678-S680 WeakPolarHBondContact OD1-CB 3.47Å; D678-S680 PolarHBondContact OD1-N 3.49Å; D678-S680 PolarHBondContact OD1-OG 2.85Å; D678-S680 PolarHBondContact OD2-OG 3.21Å; D678-S680 VanDerWaalsContact OD2-OG 3.13Å; S680-Y685 VanDerWaalsContact CA-OH 3.27Å; S680-Y685 WeakPolarHBondContact CA-OH 3.25Å; S680-Y685 PolarHBondContact N-OH 3.36Å
681T70.7Confident83Confident43 Ų4358.8 Ų58.826%0.26431%0.313SS..THydrogen-bonded Turntrans-83.4-10.4177.462.90000114.7T656 R657 T679T656-T681 CarbonylContact C-O 3.58Å; T656-T681 VanDerWaalsContact CA-O 3.3Å; T656-T681 WeakPolarHBondContact CA-O 3.32Å; R657-T681 PolarHBondContact N-O 2.91Å; T679-T681 PolarHBondContact O-N 3.08Å
682L76.1Confident83.1Confident5 Ų558.1 Ų58.13%0.02631%0.309CS..BIsolated β-bridgetrans-67.7132.2-175.8-151117.8000110.2P654 K655 I662 I665 T679 D684 Y685 L688P654-L682 HydrophobicContact CB-CD1 3.87Å; P654-L682 HydrophobicContact CB-CG 4.48Å; K655-L682 WeakPolarHBondContact O-CA 3.47Å; I662-L682 HydrophobicContact CD1-CB 4.35Å; I662-L682 HydrophobicContact CD1-CD1 3.76Å; I662-L682 HydrophobicContact CD1-CG 4.2Å; I665-L682 HydrophobicContact CD1-CD1 3.13Å; T679-L682 WeakPolarHBondContact O-CB 3.39Å; T679-L682 PolarHBondContact O-N 2.82Å; L682-D684 VanDerWaalsContact CD2-C 3.46Å; L682-D684 WeakPolarHBondContact CD2-O 3.47Å; L682-Y685 HydrophobicContact CB-CE2 4.32Å; L682-Y685 HydrophobicContact CD2-CD1 4.37Å; L682-Y685 HydrophobicContact CD2-CD2 4.46Å; L682-Y685 HydrophobicContact CD2-CG 4.2Å; L682-L688 HydrophobicContact CD1-CD2 4.3Å; L682-L688 HydrophobicContact CD2-CD1 4.29Å; L682-L688 HydrophobicContact CD2-CD2 4.37Å; L682-L688 HydrophobicContact CD2-CG 4.2Å
683L79.6Confident83Confident116 Ų11657.7 Ų57.761%0.60731%0.306SS*.SBendtrans-73.3-41.7-176-179.565.1000112.3K655 R657K655-L683 WeakPolarHBondContact O-CB 3.38Å; K655-L683 PolarHBondContact O-N 2.78Å; R657-L683 HydrophobicContact CG-CD1 4.5Å
684D82.3Confident83Confident60 Ų6054.7 Ų54.732%0.32129%0.29SS..  trans-138106.9-176.4176.47.2000110.3L682 S686 C687L682-D684 VanDerWaalsContact CD2-C 3.46Å; L682-D684 WeakPolarHBondContact CD2-O 3.47Å; D684-S686 VanDerWaalsContact C-N 3.31Å; D684-S686 VanDerWaalsContact CG-OG 3.3Å; D684-S686 PolarHBondContact O-N 2.67Å; D684-S686 WeakPolarHBondContact OD1-CB 3.49Å; D684-S686 PolarHBondContact OD1-N 2.75Å; D684-S686 PolarHBondContact OD1-OG 2.77Å; D684-S686 PolarHBondContact OD2-OG 2.7Å; D684-C687 PolarHBondContact O-SG 3.1Å
685Y82.7Confident83.1Confident118 Ų11851.1 Ų51.146%0.46328%0.276SS..THydrogen-bonded Turntrans-71-25.9-178.4-77.7-99.1000113.5T679 S680 L682 C687 L688T679-Y685 VanDerWaalsContact C-OH 3.23Å; T679-Y685 PolarHBondContact O-OH 3.02Å; T679-Y685 WeakPolarHBondContact OG1-CE1 3Å; S680-Y685 VanDerWaalsContact CA-OH 3.27Å; S680-Y685 WeakPolarHBondContact CA-OH 3.25Å; S680-Y685 PolarHBondContact N-OH 3.36Å; L682-Y685 HydrophobicContact CB-CE2 4.32Å; L682-Y685 HydrophobicContact CD2-CD1 4.37Å; L682-Y685 HydrophobicContact CD2-CD2 4.46Å; L682-Y685 HydrophobicContact CD2-CG 4.2Å; Y685-C687 PolarHBondContact O-N 2.81Å; Y685-L688 PolarHBondContact O-N 3.14Å
686S83.5Confident83.4Confident76 Ų7648.2 Ų48.253%0.53126%0.261SS..Hα-helixtrans-64.3-27.9-175.670.50000112D684 L688 E689D684-S686 VanDerWaalsContact C-N 3.31Å; D684-S686 VanDerWaalsContact CG-OG 3.3Å; D684-S686 PolarHBondContact O-N 2.67Å; D684-S686 WeakPolarHBondContact OD1-CB 3.49Å; D684-S686 PolarHBondContact OD1-N 2.75Å; D684-S686 PolarHBondContact OD1-OG 2.77Å; D684-S686 PolarHBondContact OD2-OG 2.7Å; S686-L688 PolarHBondContact O-N 3.01Å; S686-L688 VanDerWaalsContact O-N 3.14Å; S686-E689 PolarHBondContact O-N 3.14Å
687C87.1Confident83.7Confident5 Ų549.3 Ų49.33%0.03427%0.272CS..Hα-helixtrans-58.8-29177.776.30000113.4V652 D684 Y685 E689 T690 L691V652-C687 HydrophobicContact CB-CB 3.78Å; V652-C687 HydrophobicContact CG1-CB 3.77Å; V652-C687 WeakPolarHBondContact O-CB 3.36Å; D684-C687 PolarHBondContact O-SG 3.1Å; Y685-C687 PolarHBondContact O-N 2.81Å; C687-E689 PolarHBondContact O-N 2.93Å; C687-T690 PolarHBondContact O-N 2.81Å; C687-L691 HydrophobicContact CB-CD1 4.45Å; C687-L691 WeakPolarHBondContact O-CB 3.42Å; C687-L691 WeakPolarHBondContact O-CD1 3.24Å; C687-L691 WeakPolarHBondContact O-CG 3.28Å; C687-L691 PolarHBondContact O-N 3.5Å
688L90Very high84.3Confident18 Ų1846.7 Ų46.79%0.09424%0.244CC..Hα-helixtrans-65.2-42.7-176.1-59.6-174.7000111.6P654 I665 F676 L682 Y685 S686 L691 I692P654-L688 HydrophobicContact CB-CD2 4.17Å; I665-L688 HydrophobicContact CG2-CD2 3.46Å; I665-L688 VanDerWaalsContact CG2-CD2 3.46Å; F676-L688 HydrophobicContact CD2-CD1 4.16Å; F676-L688 HydrophobicContact CE2-CD1 4.27Å; L682-L688 HydrophobicContact CD1-CD2 4.3Å; L682-L688 HydrophobicContact CD2-CD1 4.29Å; L682-L688 HydrophobicContact CD2-CD2 4.37Å; L682-L688 HydrophobicContact CD2-CG 4.2Å; Y685-L688 PolarHBondContact O-N 3.14Å; S686-L688 PolarHBondContact O-N 3.01Å; S686-L688 VanDerWaalsContact O-N 3.14Å; L688-L691 PolarHBondContact O-N 3.07Å; L688-I692 WeakPolarHBondContact O-CB 3.15Å; L688-I692 WeakPolarHBondContact O-CD1 3.41Å; L688-I692 WeakPolarHBondContact O-CG1 3.27Å; L688-I692 PolarHBondContact O-N 3.39Å
689E88.7Confident85.3Confident122 Ų12244.1 Ų44.157%0.5723%0.23SC*.Hα-helixtrans-64.8-45.7-179.4-168.1-175.2157.800111S686 C687 L691 I692 K693S686-E689 PolarHBondContact O-N 3.14Å; C687-E689 PolarHBondContact O-N 2.93Å; E689-L691 PolarHBondContact O-N 2.95Å; E689-I692 PolarHBondContact O-N 3.42Å; E689-K693 WeakPolarHBondContact O-CG 3.46Å; E689-K693 PolarHBondContact O-N 3.26Å; E689-K693 VanDerWaalsContact OE1-CE 3.28Å; E689-K693 WeakPolarHBondContact OE1-CE 3.47Å; E689-K693 IonicContact OE1-NZ 2.71Å; E689-K693 PolarHBondContact OE1-NZ 3.34Å
690T89.4Confident85.7Confident30 Ų3049.3 Ų49.318%0.18426%0.256CS..Hα-helixtrans-58.7-49175.9-540000111.1C687 I692 K693 L694C687-T690 PolarHBondContact O-N 2.81Å; T690-I692 VanDerWaalsContact C-N 3.33Å; T690-I692 PolarHBondContact O-N 3.18Å; T690-K693 PolarHBondContact O-N 3.3Å; T690-L694 HydrophobicContact CG2-CD1 3.9Å; T690-L694 HydrophobicContact CG2-CG 4.44Å; T690-L694 WeakPolarHBondContact O-CB 3.4Å; T690-L694 VanDerWaalsContact O-CG 3.3Å; T690-L694 WeakPolarHBondContact O-CG 3.26Å; T690-L694 PolarHBondContact O-N 2.81Å
691L93.8Very high85.9Confident1 Ų157 Ų571%0.00529%0.29CS..Hα-helixtrans-62.9-38.7-179.9-70.2168.8000112.4F601 Q648 A650 P654 L666 I669 C687 L688 E689 S695F601-L691 HydrophobicContact CD1-CD2 4Å; F601-L691 HydrophobicContact CE1-CD2 4.31Å; Q648-L691 PolarHBondContact NE2-O 3.41Å; Q648-L691 VanDerWaalsContact NE2-O 3.14Å; A650-L691 HydrophobicContact CB-CD2 3.58Å; P654-L691 HydrophobicContact CG-CD1 4.3Å; L666-L691 HydrophobicContact CD2-CD1 4.08Å; I669-L691 HydrophobicContact CD1-CB 3.75Å; I669-L691 HydrophobicContact CD1-CD1 4.29Å; C687-L691 HydrophobicContact CB-CD1 4.45Å; C687-L691 WeakPolarHBondContact O-CB 3.42Å; C687-L691 WeakPolarHBondContact O-CD1 3.24Å; C687-L691 WeakPolarHBondContact O-CG 3.28Å; C687-L691 PolarHBondContact O-N 3.5Å; L688-L691 PolarHBondContact O-N 3.07Å; E689-L691 PolarHBondContact O-N 2.95Å; L691-S695 VanDerWaalsContact O-CB 3.3Å; L691-S695 WeakPolarHBondContact O-CB 3.43Å; L691-S695 PolarHBondContact O-N 3.25Å; L691-S695 PolarHBondContact O-OG 2.8Å
692I93.2Very high86.7Confident30 Ų3057.7 Ų57.715%0.15429%0.291CS..Hα-helixtrans-64.8-49.2176.3-69.7164.5000110.7I669 Y674 F676 L688 E689 T690 L694 S695 K696I669-I692 HydrophobicContact CD1-CG1 4.23Å; I669-I692 HydrophobicContact CG1-CG1 4.03Å; Y674-I692 HydrophobicContact CD1-CD1 3.85Å; Y674-I692 HydrophobicContact CD1-CG1 3.77Å; Y674-I692 HydrophobicContact CD1-CG2 4.19Å; Y674-I692 HydrophobicContact CE1-CB 4.25Å; Y674-I692 HydrophobicContact CE1-CD1 4.31Å; Y674-I692 HydrophobicContact CE1-CG1 3.76Å; Y674-I692 HydrophobicContact CE1-CG2 3.65Å; Y674-I692 HydrophobicContact CE2-CG2 4.48Å; Y674-I692 HydrophobicContact CG-CD1 4.45Å; F676-I692 HydrophobicContact CE2-CD1 4.01Å; F676-I692 HydrophobicContact CZ-CD1 3.91Å; F676-I692 HydrophobicContact CZ-CG1 4.37Å; L688-I692 WeakPolarHBondContact O-CB 3.15Å; L688-I692 WeakPolarHBondContact O-CD1 3.41Å; L688-I692 WeakPolarHBondContact O-CG1 3.27Å; L688-I692 PolarHBondContact O-N 3.39Å; E689-I692 PolarHBondContact O-N 3.42Å; T690-I692 VanDerWaalsContact C-N 3.33Å; T690-I692 PolarHBondContact O-N 3.18Å; I692-L694 PolarHBondContact O-N 3.44Å; I692-S695 PolarHBondContact O-N 3.05Å; I692-S695 PolarHBondContact O-OG 3.18Å; I692-K696 PolarHBondContact O-N 2.9Å; I692-K696 VanDerWaalsContact O-N 3.1Å
693K90.5Very high87.2Confident82 Ų8260.4 Ų60.436%0.35731%0.305SS..Hα-helixtrans-59-48.6179.2-75.5178.6-178.11700111.6D618 E689 T690 S695 K696 S697D618-K693 HydrophobicContact CB-CD 4.47Å; D618-K693 IonicContact OD1-NZ 3.21Å; D618-K693 WeakPolarHBondContact OD2-CD 3.31Å; D618-K693 IonicContact OD2-NZ 3.7Å; D618-K693 PolarHBondContact OD2-NZ 3.27Å; E689-K693 WeakPolarHBondContact O-CG 3.46Å; E689-K693 PolarHBondContact O-N 3.26Å; E689-K693 VanDerWaalsContact OE1-CE 3.28Å; E689-K693 WeakPolarHBondContact OE1-CE 3.47Å; E689-K693 IonicContact OE1-NZ 2.71Å; E689-K693 PolarHBondContact OE1-NZ 3.34Å; T690-K693 PolarHBondContact O-N 3.3Å; K693-S695 VanDerWaalsContact C-N 3.34Å; K693-S695 PolarHBondContact O-N 3.23Å; K693-K696 PolarHBondContact O-N 3.48Å; K693-S697 PolarHBondContact O-N 2.92Å
694L91.1Very high87.6Confident1 Ų157.3 Ų57.31%0.00529%0.288CS..Hα-helixtrans-60.6-43.3177.2-70.6175.3000111.3D620 Q648 S649 T690 I692 K696 S697 V698D620-L694 HydrophobicContact CB-CD2 4.22Å; D620-L694 VanDerWaalsContact N-CD2 3.34Å; Q648-L694 HydrophobicContact CG-CB 3.96Å; S649-L694 WeakPolarHBondContact O-CD1 3.32Å; T690-L694 HydrophobicContact CG2-CD1 3.9Å; T690-L694 HydrophobicContact CG2-CG 4.44Å; T690-L694 WeakPolarHBondContact O-CB 3.4Å; T690-L694 VanDerWaalsContact O-CG 3.3Å; T690-L694 WeakPolarHBondContact O-CG 3.26Å; T690-L694 PolarHBondContact O-N 2.81Å; I692-L694 PolarHBondContact O-N 3.44Å; L694-K696 VanDerWaalsContact C-N 3.31Å; L694-K696 PolarHBondContact O-N 2.85Å; L694-S697 WeakPolarHBondContact O-CB 3.19Å; L694-S697 PolarHBondContact O-N 3.38Å; L694-V698 WeakPolarHBondContact O-CG2 3.36Å; L694-V698 PolarHBondContact O-N 3.48Å
695S92.8Very high88Confident0 Ų057.2 Ų57.20%029%0.286CS..Hα-helixtrans-59.8-39.6178.472.60000112.9Y599 Q648 I669 L691 I692 K693 S697 V698 I699Y599-S695 WeakPolarHBondContact OH-CA 3.29Å; Y599-S695 WeakPolarHBondContact OH-CB 3.35Å; Q648-S695 VanDerWaalsContact OE1-CA 3.25Å; Q648-S695 VanDerWaalsContact OE1-CB 3.32Å; I669-S695 WeakPolarHBondContact CG2-OG 3.33Å; L691-S695 VanDerWaalsContact O-CB 3.3Å; L691-S695 WeakPolarHBondContact O-CB 3.43Å; L691-S695 PolarHBondContact O-N 3.25Å; L691-S695 PolarHBondContact O-OG 2.8Å; I692-S695 PolarHBondContact O-N 3.05Å; I692-S695 PolarHBondContact O-OG 3.18Å; K693-S695 VanDerWaalsContact C-N 3.34Å; K693-S695 PolarHBondContact O-N 3.23Å; S695-S697 VanDerWaalsContact C-N 3.3Å; S695-S697 PolarHBondContact O-N 3.31Å; S695-V698 PolarHBondContact O-N 2.66Å; S695-I699 VanDerWaalsContact O-CB 3.26Å; S695-I699 WeakPolarHBondContact O-CB 3.38Å; S695-I699 WeakPolarHBondContact O-CD1 3.32Å; S695-I699 WeakPolarHBondContact O-CG1 3.41Å; S695-I699 PolarHBondContact O-N 2.86Å
696K90.9Very high88.3Confident100 Ų10053.4 Ų53.444%0.43528%0.275SS..Hα-helixtrans-64.3-35.3175.5-70.1177.5179-179.70112.1Y674 I692 K693 L694 N700Y674-K696 VanDerWaalsContact OH-CE 3.26Å; Y674-K696 WeakPolarHBondContact OH-CE 3.47Å; I692-K696 PolarHBondContact O-N 2.9Å; I692-K696 VanDerWaalsContact O-N 3.1Å; K693-K696 PolarHBondContact O-N 3.48Å; L694-K696 VanDerWaalsContact C-N 3.31Å; L694-K696 PolarHBondContact O-N 2.85Å; K696-N700 WeakPolarHBondContact O-CB 3.47Å; K696-N700 VanDerWaalsContact O-CG 3.28Å; K696-N700 PolarHBondContact O-N 3.21Å; K696-N700 PolarHBondContact O-ND2 3.29Å
697S87.2Confident88.6Confident49 Ų4951.9 Ų51.934%0.34326%0.258SS..Hα-helixtrans-68.1-48.8175.4-175.60000111.2K693 L694 S695 N700 Q701K693-S697 PolarHBondContact O-N 2.92Å; L694-S697 WeakPolarHBondContact O-CB 3.19Å; L694-S697 PolarHBondContact O-N 3.38Å; S695-S697 VanDerWaalsContact C-N 3.3Å; S695-S697 PolarHBondContact O-N 3.31Å; S697-N700 PolarHBondContact O-N 2.93Å; S697-Q701 WeakPolarHBondContact O-CG 3.36Å; S697-Q701 PolarHBondContact O-N 2.65Å
698V89Confident88.7Confident4 Ų455.2 Ų55.22%0.02427%0.274CS..Hα-helixtrans-68.8-36.5-176.2179.60000112D620 Y646 Q648 L694 S695D620-V698 HydrophobicContact CB-CG2 4.18Å; D620-V698 WeakPolarHBondContact OD2-CG2 3.2Å; Y646-V698 HydrophobicContact CD1-CG1 4.08Å; Q648-V698 HydrophobicContact CB-CG1 4.47Å; Q648-V698 HydrophobicContact CB-CG2 4.06Å; Q648-V698 HydrophobicContact CG-CG2 3.83Å; L694-V698 WeakPolarHBondContact O-CG2 3.36Å; L694-V698 PolarHBondContact O-N 3.48Å; S695-V698 PolarHBondContact O-N 2.66Å
699I88.2Confident88.6Confident19 Ų1958.1 Ų58.110%0.09729%0.288CS..Hα-helixtrans-72.2-30.8179.9-70.2168.9000112.3R589 Y599 Y646 E672 S695R589-I699 VanDerWaalsContact NH2-CG2 3.25Å; Y599-I699 HydrophobicContact CE2-CD1 4.03Å; Y599-I699 HydrophobicContact CE2-CG1 3.84Å; Y646-I699 HydrophobicContact CD1-CG1 4.4Å; Y646-I699 HydrophobicContact CE1-CG1 4.3Å; E672-I699 HydrophobicContact CG-CD1 3.95Å; S695-I699 VanDerWaalsContact O-CB 3.26Å; S695-I699 WeakPolarHBondContact O-CB 3.38Å; S695-I699 WeakPolarHBondContact O-CD1 3.32Å; S695-I699 WeakPolarHBondContact O-CG1 3.41Å; S695-I699 PolarHBondContact O-N 2.86Å
700N82.5Confident88.6Confident135 Ų13552.8 Ų52.872%0.72227%0.265SS*.Hα-helixtrans-83.8-10179.7-75.4-40.5000113.9K696 S697K696-N700 WeakPolarHBondContact O-CB 3.47Å; K696-N700 VanDerWaalsContact O-CG 3.28Å; K696-N700 PolarHBondContact O-N 3.21Å; K696-N700 PolarHBondContact O-ND2 3.29Å; S697-N700 PolarHBondContact O-N 2.93Å
701Q74.8Confident88.5Confident182 Ų18254.8 Ų54.885%0.8527%0.272SS*.  trans-87.10171-72.3176.7800110.3S697S697-Q701 WeakPolarHBondContact O-CG 3.36Å; S697-Q701 PolarHBondContact O-N 2.65Å

Retrieved 701 of 701 residues in 448.5 ms (Link to these results)

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