A0A075CG11_DICDI Loading...

Protein-tyrosine-phosphatase

AlphaFold DB (Q54MG8), UniProt , Accession A0A075CG11, Species DICDI (Dictyostelium discoideum, Social amoeba), Gene n/a, Length 998 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
1M46.2Very low59.7Low117 Ų11784 Ų8458%0.57642%0.416SS*.  04.30-87.5-72.4-173.400112.7V4 L44M1-V4 WeakPolarHBondContact O-CB 3.28Å; M1-V4 PolarHBondContact O-N 3.32Å; M1-V4 VanDerWaalsContact O-N 3.13Å; M1-L44 HydrophobicContact CE-CD2 4.09Å
2D58.5Low61.6Low90 Ų9078.6 Ų78.648%0.48139%0.388SS..Hα-helixtrans-99.8-24.1-131.6-33.5-58.3000110V4 R5 K6D2-V4 PolarHBondContact O-N 2.99Å; D2-R5 PolarHBondContact O-N 3Å; D2-K6 WeakPolarHBondContact O-CB 3.31Å; D2-K6 WeakPolarHBondContact O-CG 3.4Å; D2-K6 PolarHBondContact O-N 3.05Å
3L51.1Low63.3Low123 Ų12380.5 Ų80.564%0.64439%0.389SS*.Hα-helixtrans-49.3-40.8160.1-171.869.4000112.4M7L3-M7 HydrophobicContact CD1-CE 4.14Å; L3-M7 HydrophobicContact CD2-CE 4.16Å; L3-M7 HydrophobicContact CG-CE 3.95Å; L3-M7 HydrophobicContact CG-SD 4.31Å; L3-M7 VanDerWaalsContact O-CB 3.27Å; L3-M7 WeakPolarHBondContact O-CB 3.5Å; L3-M7 WeakPolarHBondContact O-CG 3.5Å; L3-M7 PolarHBondContact O-N 2.95Å
4V56.2Low64.9Low70 Ų7077.3 Ų77.342%0.42437%0.37SS..Hα-helixtrans-72.5-42.1-179.8-169.90000110.8M1 D2 M7 V8M1-V4 WeakPolarHBondContact O-CB 3.28Å; M1-V4 PolarHBondContact O-N 3.32Å; M1-V4 VanDerWaalsContact O-N 3.13Å; D2-V4 PolarHBondContact O-N 2.99Å; V4-M7 PolarHBondContact O-N 3.35Å; V4-V8 PolarHBondContact O-N 3.3Å
5R60.6Low66Low16 Ų1673.7 Ų73.76%0.0635%0.352CS..Hα-helixtrans-60.1-46.5173.2-73.6-174.7163.6-168-3.2111.7D2 V8 S9 R14 D21 D51D2-R5 PolarHBondContact O-N 3Å; R5-V8 PolarHBondContact O-N 2.92Å; R5-S9 PolarHBondContact O-N 3.22Å; R5-S9 PolarHBondContact O-OG 3.16Å; R5-S9 VanDerWaalsContact O-OG 3.14Å; R5-R14 PolarHBondContact O-NH1 3.23Å; R5-D21 WeakPolarHBondContact CD-OD2 3.45Å; R5-D21 PolarHBondContact NH1-O 2.91Å; R5-D21 IonicContact NH1-OD2 3.78Å; R5-D21 PolarHBondContact NH1-OD2 2.76Å; R5-D51 IonicContact CZ-OD2 3.13Å; R5-D51 IonicContact NH1-OD2 2.73Å; R5-D51 PolarHBondContact NH1-OD2 3.44Å; R5-D51 IonicContact NH2-OD2 3.06Å; R5-D51 PolarHBondContact NH2-OD2 3.42Å
6K64.9Low66.8Low92 Ų9275.6 Ų75.640%0.436%0.361SS..Hα-helixtrans-67.2-38.6178.5-66-167.3-173.6-150.30112D2 V8 S9 K10 E16D2-K6 WeakPolarHBondContact O-CB 3.31Å; D2-K6 WeakPolarHBondContact O-CG 3.4Å; D2-K6 PolarHBondContact O-N 3.05Å; K6-V8 VanDerWaalsContact C-N 3.33Å; K6-V8 PolarHBondContact O-N 2.84Å; K6-S9 WeakPolarHBondContact CA-OG 3.42Å; K6-S9 PolarHBondContact O-N 2.87Å; K6-S9 PolarHBondContact O-OG 3.44Å; K6-K10 PolarHBondContact O-N 3.25Å; K6-E16 WeakPolarHBondContact CE-OE1 3.37Å; K6-E16 IonicContact NZ-OE1 2.72Å; K6-E16 PolarHBondContact NZ-OE1 3.26Å; K6-E16 IonicContact NZ-OE2 2.63Å; K6-E16 PolarHBondContact NZ-OE2 3.15Å
7M49Very low66.5Low124 Ų12477.1 Ų77.161%0.61137%0.369SS*.Hα-helixtrans-59.8-36.8171.2-80.8176.1174.300113.2L3 V4 K10L3-M7 HydrophobicContact CD1-CE 4.14Å; L3-M7 HydrophobicContact CD2-CE 4.16Å; L3-M7 HydrophobicContact CG-CE 3.95Å; L3-M7 HydrophobicContact CG-SD 4.31Å; L3-M7 VanDerWaalsContact O-CB 3.27Å; L3-M7 WeakPolarHBondContact O-CB 3.5Å; L3-M7 WeakPolarHBondContact O-CG 3.5Å; L3-M7 PolarHBondContact O-N 2.95Å; V4-M7 PolarHBondContact O-N 3.35Å; M7-K10 WeakPolarHBondContact O-CG 3.34Å
8V55.5Low66.5Low59 Ų5981.8 Ų81.836%0.35838%0.384SS..Hα-helixtrans-82.4-33.2177.8176.70000112.9V4 R5 K6 K10 Y45V4-V8 PolarHBondContact O-N 3.3Å; R5-V8 PolarHBondContact O-N 2.92Å; K6-V8 VanDerWaalsContact C-N 3.33Å; K6-V8 PolarHBondContact O-N 2.84Å; V8-K10 PolarHBondContact O-N 2.92Å; V8-Y45 HydrophobicContact CB-CD2 4.19Å; V8-Y45 HydrophobicContact CG1-CD2 3.88Å; V8-Y45 HydrophobicContact CG1-CE2 4.32Å; V8-Y45 HydrophobicContact CG2-CD2 3.77Å; V8-Y45 HydrophobicContact CG2-CG 4.21Å
9S61.2Low66.9Low4 Ų485.8 Ų85.83%0.02841%0.408CS..Hα-helixtrans-68.8-23170.250.50000113R5 K6 K11 K12 R14R5-S9 PolarHBondContact O-N 3.22Å; R5-S9 PolarHBondContact O-OG 3.16Å; R5-S9 VanDerWaalsContact O-OG 3.14Å; K6-S9 WeakPolarHBondContact CA-OG 3.42Å; K6-S9 PolarHBondContact O-N 2.87Å; K6-S9 PolarHBondContact O-OG 3.44Å; S9-K11 PolarHBondContact O-N 3.47Å; S9-K11 VanDerWaalsContact O-N 3.12Å; S9-K12 WeakPolarHBondContact O-CB 3.49Å; S9-K12 VanDerWaalsContact O-CE 3.25Å; S9-K12 WeakPolarHBondContact O-CE 3.34Å; S9-K12 WeakPolarHBondContact O-CG 3.04Å; S9-K12 PolarHBondContact O-N 3.1Å; S9-R14 WeakPolarHBondContact OG-CD 3.2Å; S9-R14 PolarHBondContact OG-NH1 3.16Å
10K75.7Confident67.1Low176 Ų17682.1 Ų82.177%0.76539%0.39SS*.THydrogen-bonded Turntrans54.8-110.1179.6-61.1-173.4177.2-167.30111.5K6 M7 V8K6-K10 PolarHBondContact O-N 3.25Å; M7-K10 WeakPolarHBondContact O-CG 3.34Å; V8-K10 PolarHBondContact O-N 2.92Å
11K78.2Confident67.8Low53 Ų5379.6 Ų79.623%0.2338%0.379CS..THydrogen-bonded Turntrans-10314.9177.9-64.3-68.9-172.5-179.20113.2S9 T159 H160 N161 L958S9-K11 PolarHBondContact O-N 3.47Å; S9-K11 VanDerWaalsContact O-N 3.12Å; K11-T159 CarbonylContact O-C 3.5Å; K11-T159 WeakPolarHBondContact O-CA 3.3Å; K11-T159 WeakPolarHBondContact O-CB 3.5Å; K11-H160 PolarHBondContact O-N 3.14Å; K11-N161 HydrophobicContact CB-CB 4.32Å; K11-L958 PolarHBondContact NZ-O 3.16Å
12K81.7Confident69.6Low19 Ų1974.1 Ų74.18%0.08335%0.352CS..BIsolated β-bridgetrans-75.9146168.6-66.1179.5-70.5161.20110.5S9 D23 A125 R158 T159S9-K12 WeakPolarHBondContact O-CB 3.49Å; S9-K12 VanDerWaalsContact O-CE 3.25Å; S9-K12 WeakPolarHBondContact O-CE 3.34Å; S9-K12 WeakPolarHBondContact O-CG 3.04Å; S9-K12 PolarHBondContact O-N 3.1Å; K12-D23 WeakPolarHBondContact CE-OD1 3.37Å; K12-D23 IonicContact NZ-OD1 3.45Å; K12-D23 PolarHBondContact NZ-OD1 3.15Å; K12-D23 IonicContact NZ-OD2 3.54Å; K12-D23 PolarHBondContact NZ-OD2 3.43Å; K12-A125 WeakPolarHBondContact CD-O 3.25Å; K12-A125 PolarHBondContact NZ-O 3.25Å; K12-R158 WeakPolarHBondContact CA-O 3.11Å; K12-T159 HydrophobicContact CG-CG2 4.29Å
13R84.5Confident71.2Confident104 Ų10470 Ų7039%0.39233%0.33SS..  trans-69.6150.1170.4-70.6166.9-174.2-85.86.2109.6S25 N156 K157 R158 T159 H160R13-S25 PolarHBondContact O-OG 3.49Å; R13-N156 PolarHBondContact NE-O 3.35Å; R13-K157 WeakPolarHBondContact CD-O 3.29Å; R13-R158 PolarHBondContact N-O 3.14Å; R13-R158 PolarHBondContact O-NH1 3.4Å; R13-T159 PolarHBondContact NE-O 3.3Å; R13-H160 WeakPolarHBondContact CG-NE2 3.41Å
14R86.1Confident73.1Confident35 Ų3564.2 Ų64.213%0.13230%0.3CS..  trans-122.7154179.9-61.8-178.572.874.512.3109.1R5 S9 E16 D21 L22 L24R5-R14 PolarHBondContact O-NH1 3.23Å; S9-R14 WeakPolarHBondContact OG-CD 3.2Å; S9-R14 PolarHBondContact OG-NH1 3.16Å; R14-E16 HydrophobicContact CB-CG 3.79Å; R14-D21 IonicContact CZ-OD1 3.6Å; R14-D21 IonicContact CZ-OD2 2.73Å; R14-D21 IonicContact NE-OD1 2.99Å; R14-D21 PolarHBondContact NE-OD1 3.38Å; R14-D21 PolarHBondContact NH2-O 2.82Å; R14-D21 IonicContact NH2-OD1 3.68Å; R14-D21 PolarHBondContact NH2-OD1 3.38Å; R14-D21 IonicContact NH2-OD2 2.76Å; R14-D21 PolarHBondContact NH2-OD2 3.08Å; R14-L22 CarbonylContact C-O 3.52Å; R14-L22 VanDerWaalsContact CA-O 3.25Å; R14-L22 WeakPolarHBondContact CA-O 3.24Å; R14-L22 WeakPolarHBondContact CB-O 3.24Å; R14-L24 CarbonylContact C-O 3.41Å
15F80.4Confident74.7Confident23 Ų2361.3 Ų61.310%0.10128%0.283CS..BIsolated β-bridgetrans-91.5106.7167.1-173.9-90.6000107.6M17 Y18 F20 D21 L22 L24 Y26 F55 L59F15-M17 HydrophobicContact CD1-CB 4.5Å; F15-M17 HydrophobicContact CE1-CB 3.89Å; F15-M17 WeakPolarHBondContact CE1-O 3.45Å; F15-M17 HydrophobicContact CE2-CB 4.27Å; F15-M17 HydrophobicContact CE2-SD 4.27Å; F15-M17 HydrophobicContact CZ-CB 3.78Å; F15-Y18 HydrophobicContact CZ-CD2 4.14Å; F15-F20 HydrophobicContact CD1-CB 3.9Å; F15-F20 HydrophobicContact CE1-CB 4.04Å; F15-F20 HydrophobicContact CE1-CD2 4.27Å; F15-F20 HydrophobicContact CE1-CG 4.46Å; F15-D21 WeakPolarHBondContact O-CA 3.1Å; F15-L22 PolarHBondContact N-O 2.94Å; F15-L22 PolarHBondContact O-N 2.81Å; F15-L24 HydrophobicContact CB-CB 4.19Å; F15-L24 HydrophobicContact CB-CD2 3.89Å; F15-L24 HydrophobicContact CD2-CD2 4.35Å; F15-L24 HydrophobicContact CG-CD2 4.22Å; F15-L24 PolarHBondContact N-O 2.9Å; F15-Y26 HydrophobicContact CD2-CD2 4.35Å; F15-Y26 AromaticContact CD2-CE2 3.94Å; F15-Y26 HydrophobicContact CD2-CE2 3.94Å; F15-Y26 HydrophobicContact CE2-CD2 4.49Å; F15-Y26 AromaticContact CE2-CE2 3.79Å; F15-Y26 HydrophobicContact CE2-CE2 3.79Å; F15-F55 HydrophobicContact CD1-CD2 4.06Å; F15-F55 AromaticContact CD1-CE2 3.72Å; F15-F55 HydrophobicContact CD1-CE2 3.72Å; F15-F55 HydrophobicContact CD2-CE2 4.24Å; F15-F55 AromaticContact CE1-CD2 3.95Å; F15-F55 HydrophobicContact CE1-CD2 3.95Å; F15-F55 AromaticContact CE1-CE2 3.62Å; F15-F55 HydrophobicContact CE1-CE2 3.62Å; F15-F55 HydrophobicContact CE2-CE2 4.16Å; F15-F55 HydrophobicContact CG-CE2 4.02Å; F15-F55 AromaticContact CZ-CE2 3.84Å; F15-F55 HydrophobicContact CZ-CE2 3.84Å; F15-L59 HydrophobicContact CE1-CD1 4.32Å; F15-L59 HydrophobicContact CZ-CD1 3.96Å
16E78.9Confident76Confident104 Ų10463.4 Ų63.449%0.48629%0.291SS..  trans-120.154.2-176.2-57-161.980.800110.2K6 R14 F20K6-E16 WeakPolarHBondContact CE-OE1 3.37Å; K6-E16 IonicContact NZ-OE1 2.72Å; K6-E16 PolarHBondContact NZ-OE1 3.26Å; K6-E16 IonicContact NZ-OE2 2.63Å; K6-E16 PolarHBondContact NZ-OE2 3.15Å; R14-E16 HydrophobicContact CB-CG 3.79Å; E16-F20 CarbonylContact C-O 3.51Å; E16-F20 VanDerWaalsContact CA-O 3.32Å; E16-F20 WeakPolarHBondContact CA-O 3.48Å
17M62.7Low77.4Confident101 Ų10159 Ų5950%0.49827%0.272SS..  trans-134.3159.1-175.6-64.6177.470.600111.2F15 N19 F20F15-M17 HydrophobicContact CD1-CB 4.5Å; F15-M17 HydrophobicContact CE1-CB 3.89Å; F15-M17 WeakPolarHBondContact CE1-O 3.45Å; F15-M17 HydrophobicContact CE2-CB 4.27Å; F15-M17 HydrophobicContact CE2-SD 4.27Å; F15-M17 HydrophobicContact CZ-CB 3.78Å; M17-N19 VanDerWaalsContact C-N 3.29Å; M17-N19 PolarHBondContact O-N 3.13Å; M17-N19 VanDerWaalsContact O-N 3.17Å; M17-F20 PolarHBondContact N-O 3.39Å; M17-F20 WeakPolarHBondContact O-CB 3.17Å; M17-F20 PolarHBondContact O-N 2.91Å
18Y65.3Low79.3Confident162 Ų16254.1 Ų54.164%0.63525%0.249SC*.THydrogen-bonded Turntrans48.741.9175.4-51.4-66.6000114.8F15 F20 L59F15-Y18 HydrophobicContact CZ-CD2 4.14Å; Y18-F20 WeakPolarHBondContact O-CD2 3.34Å; Y18-F20 WeakPolarHBondContact O-CE2 3.26Å; Y18-F20 PolarHBondContact O-N 3.48Å; Y18-L59 HydrophobicContact CD2-CD2 4.41Å
19N73.8Confident80.8Confident158 Ų15857.7 Ų57.785%0.84527%0.266SS*.THydrogen-bonded Turntrans61.522.5-175.9-58.5-43.6000115.3M17 R54M17-N19 VanDerWaalsContact C-N 3.29Å; M17-N19 PolarHBondContact O-N 3.13Å; M17-N19 VanDerWaalsContact O-N 3.17Å; N19-R54 PolarHBondContact O-NH2 3.23Å
20F71.7Confident82.4Confident12 Ų1261.1 Ų61.15%0.05328%0.278CS..  trans-104.1142.1167.3-62.7-86.6000110.8F15 E16 M17 Y18 L22 D51 R54 F55F15-F20 HydrophobicContact CD1-CB 3.9Å; F15-F20 HydrophobicContact CE1-CB 4.04Å; F15-F20 HydrophobicContact CE1-CD2 4.27Å; F15-F20 HydrophobicContact CE1-CG 4.46Å; E16-F20 CarbonylContact C-O 3.51Å; E16-F20 VanDerWaalsContact CA-O 3.32Å; E16-F20 WeakPolarHBondContact CA-O 3.48Å; M17-F20 PolarHBondContact N-O 3.39Å; M17-F20 WeakPolarHBondContact O-CB 3.17Å; M17-F20 PolarHBondContact O-N 2.91Å; Y18-F20 WeakPolarHBondContact O-CD2 3.34Å; Y18-F20 WeakPolarHBondContact O-CE2 3.26Å; Y18-F20 PolarHBondContact O-N 3.48Å; F20-L22 HydrophobicContact CB-CD1 4.47Å; F20-L22 HydrophobicContact CB-CG 4.46Å; F20-L22 HydrophobicContact CD1-CD1 4.23Å; F20-D51 WeakPolarHBondContact CE1-O 3.39Å; F20-R54 HydrophobicContact CE1-CB 4.02Å; F20-R54 HydrophobicContact CE1-CG 4.14Å; F20-R54 HydrophobicContact CZ-CB 4.44Å; F20-R54 HydrophobicContact CZ-CG 4.14Å; F20-R54 VanDerWaalsContact CZ-NE 3.3Å; F20-F55 HydrophobicContact CD1-CB 3.82Å; F20-F55 HydrophobicContact CD1-CD2 4.41Å; F20-F55 HydrophobicContact CE1-CB 3.6Å; F20-F55 VanDerWaalsContact CE1-N 3.26Å; F20-F55 HydrophobicContact CG-CD2 4.32Å; F20-F55 HydrophobicContact CZ-CB 4.15Å
21D82.9Confident83.5Confident30 Ų3052.9 Ų52.916%0.1624%0.243CC..  trans-128.794.9165.2162.845.4000108R5 R14 F15R5-D21 WeakPolarHBondContact CD-OD2 3.45Å; R5-D21 PolarHBondContact NH1-O 2.91Å; R5-D21 IonicContact NH1-OD2 3.78Å; R5-D21 PolarHBondContact NH1-OD2 2.76Å; R14-D21 IonicContact CZ-OD1 3.6Å; R14-D21 IonicContact CZ-OD2 2.73Å; R14-D21 IonicContact NE-OD1 2.99Å; R14-D21 PolarHBondContact NE-OD1 3.38Å; R14-D21 PolarHBondContact NH2-O 2.82Å; R14-D21 IonicContact NH2-OD1 3.68Å; R14-D21 PolarHBondContact NH2-OD1 3.38Å; R14-D21 IonicContact NH2-OD2 2.76Å; R14-D21 PolarHBondContact NH2-OD2 3.08Å; F15-D21 WeakPolarHBondContact O-CA 3.1Å
22L82.9Confident84.4Confident1 Ų150.4 Ų50.41%0.00523%0.232CC..BIsolated β-bridgetrans-124.4140.7-174.4-66.9175.9000112.1R14 F15 F20 L24 N47 D51 V52 F55R14-L22 CarbonylContact C-O 3.52Å; R14-L22 VanDerWaalsContact CA-O 3.25Å; R14-L22 WeakPolarHBondContact CA-O 3.24Å; R14-L22 WeakPolarHBondContact CB-O 3.24Å; F15-L22 PolarHBondContact N-O 2.94Å; F15-L22 PolarHBondContact O-N 2.81Å; F20-L22 HydrophobicContact CB-CD1 4.47Å; F20-L22 HydrophobicContact CB-CG 4.46Å; F20-L22 HydrophobicContact CD1-CD1 4.23Å; L22-L24 HydrophobicContact CB-CB 3.77Å; L22-L24 HydrophobicContact CD1-CD1 4.23Å; L22-L24 PolarHBondContact O-N 2.77Å; L22-N47 HydrophobicContact CD2-CB 4.11Å; L22-D51 HydrophobicContact CD2-CB 3.81Å; L22-V52 HydrophobicContact CD1-CG2 4.27Å; L22-V52 HydrophobicContact CD2-CG2 3.83Å; L22-F55 HydrophobicContact CD1-CB 3.72Å; L22-F55 HydrophobicContact CD1-CD2 3.88Å; L22-F55 HydrophobicContact CD1-CG 3.86Å
23D91.9Very high85.1Confident5 Ų549.5 Ų49.53%0.02723%0.228CC..SBendtrans-7272163.2177.123000108.8K12 M34 G35 N47 R158K12-D23 WeakPolarHBondContact CE-OD1 3.37Å; K12-D23 IonicContact NZ-OD1 3.45Å; K12-D23 PolarHBondContact NZ-OD1 3.15Å; K12-D23 IonicContact NZ-OD2 3.54Å; K12-D23 PolarHBondContact NZ-OD2 3.43Å; D23-M34 CarbonylContact O-C 3.55Å; D23-M34 WeakPolarHBondContact O-CA 3.13Å; D23-G35 PolarHBondContact O-N 2.94Å; D23-N47 WeakPolarHBondContact CB-OD1 3.27Å; D23-N47 PolarHBondContact N-OD1 2.65Å; D23-N47 PolarHBondContact O-ND2 2.62Å; D23-N47 VanDerWaalsContact O-ND2 3.09Å; D23-R158 IonicContact OD1-CZ 2.61Å; D23-R158 IonicContact OD1-NH1 2.68Å; D23-R158 PolarHBondContact OD1-NH1 3.35Å; D23-R158 IonicContact OD1-NH2 3.93Å; D23-R158 PolarHBondContact OD1-NH2 3.22Å
24L90.7Very high85.7Confident0 Ų044.5 Ų44.50%021%0.209CC..EExtended strand (participates in β ladder)trans-145.8146.9-170.1-175.9148.8000108.6R14 F15 L22 Y26 I32 A33 M34 F55R14-L24 CarbonylContact C-O 3.41Å; F15-L24 HydrophobicContact CB-CB 4.19Å; F15-L24 HydrophobicContact CB-CD2 3.89Å; F15-L24 HydrophobicContact CD2-CD2 4.35Å; F15-L24 HydrophobicContact CG-CD2 4.22Å; F15-L24 PolarHBondContact N-O 2.9Å; L22-L24 HydrophobicContact CB-CB 3.77Å; L22-L24 HydrophobicContact CD1-CD1 4.23Å; L22-L24 PolarHBondContact O-N 2.77Å; L24-Y26 HydrophobicContact CD2-CD2 4.44Å; L24-Y26 HydrophobicContact CD2-CE2 4.26Å; L24-I32 HydrophobicContact CD1-CG2 3.86Å; L24-I32 HydrophobicContact CD2-CG2 3.78Å; L24-I32 HydrophobicContact CG-CG2 3.57Å; L24-A33 CarbonylContact C-O 3.53Å; L24-M34 HydrophobicContact CB-CB 4.11Å; L24-M34 HydrophobicContact CD1-CB 4.21Å; L24-M34 HydrophobicContact CD1-SD 4.33Å; L24-M34 HydrophobicContact CG-CB 4.09Å; L24-F55 HydrophobicContact CD1-CD1 4.01Å; L24-F55 HydrophobicContact CD1-CE1 3.65Å; L24-F55 HydrophobicContact CD1-CE2 4.22Å; L24-F55 HydrophobicContact CD1-CG 4.47Å; L24-F55 HydrophobicContact CD1-CZ 3.75Å; L24-F55 HydrophobicContact CD2-CE1 4.28Å; L24-F55 HydrophobicContact CD2-CE2 3.99Å; L24-F55 HydrophobicContact CD2-CZ 3.59Å; L24-F55 HydrophobicContact CG-CZ 4.37Å
25S90Very high86Confident10 Ų1042.9 Ų42.97%0.0720%0.203CC..EExtended strand (participates in β ladder)trans-152.3132.8175.6-48.30000110.5R13 A33 R158R13-S25 PolarHBondContact O-OG 3.49Å; S25-A33 PolarHBondContact N-O 2.93Å; S25-A33 PolarHBondContact O-N 2.98Å; S25-R158 PolarHBondContact OG-NH1 2.8Å
26Y89.3Confident86.7Confident59 Ų5942.3 Ų42.323%0.23120%0.201CC..EExtended strand (participates in β ladder)trans-70.5125.8164.9-67.5-97.3000108.7F15 L24 D29 I32 F55 H60F15-Y26 HydrophobicContact CD2-CD2 4.35Å; F15-Y26 AromaticContact CD2-CE2 3.94Å; F15-Y26 HydrophobicContact CD2-CE2 3.94Å; F15-Y26 HydrophobicContact CE2-CD2 4.49Å; F15-Y26 AromaticContact CE2-CE2 3.79Å; F15-Y26 HydrophobicContact CE2-CE2 3.79Å; L24-Y26 HydrophobicContact CD2-CD2 4.44Å; L24-Y26 HydrophobicContact CD2-CE2 4.26Å; Y26-D29 WeakPolarHBondContact CD1-O 3.27Å; Y26-I32 HydrophobicContact CD1-CD1 4.16Å; Y26-I32 HydrophobicContact CD1-CG1 3.59Å; Y26-I32 HydrophobicContact CE1-CD1 3.6Å; Y26-I32 HydrophobicContact CE1-CG1 3.59Å; Y26-I32 HydrophobicContact CG-CG1 4.17Å; Y26-F55 HydrophobicContact CE2-CZ 4.06Å; Y26-F55 AromaticContact CZ-CZ 3.98Å; Y26-F55 WeakPolarHBondContact OH-CZ 3.36Å; Y26-H60 AromaticContact CE1-NE2 3.85Å; Y26-H60 AromaticContact CZ-NE2 3.78Å; Y26-H60 PolarHBondContact OH-NE2 2.84Å
27I93.8Very high87.4Confident1 Ų137.4 Ų37.41%0.00518%0.178CC..EExtended strand (participates in β ladder)trans-87.7-51173.1-54.8-55.1000108V31 A33 L134 L138 L153 F154 K157 R158I27-V31 PolarHBondContact N-O 3.2Å; I27-A33 HydrophobicContact CD1-CB 3.84Å; I27-A33 HydrophobicContact CG1-CB 3.72Å; I27-L134 HydrophobicContact CG1-CD1 4.01Å; I27-L138 HydrophobicContact CG2-CD1 4.23Å; I27-L153 HydrophobicContact CG2-CD2 3.66Å; I27-F154 HydrophobicContact CD1-CD2 3.71Å; I27-F154 HydrophobicContact CD1-CE2 3.98Å; I27-F154 HydrophobicContact CG1-CD2 4.03Å; I27-F154 HydrophobicContact CG1-CE2 4.38Å; I27-K157 HydrophobicContact CD1-CB 3.77Å; I27-K157 HydrophobicContact CG2-CB 4.43Å; I27-K157 VanDerWaalsContact O-CD 3.24Å; I27-K157 WeakPolarHBondContact O-CD 3.33Å; I27-K157 WeakPolarHBondContact O-CE 3.42Å; I27-K157 WeakPolarHBondContact O-CG 3.36Å; I27-K157 PolarHBondContact O-NZ 3.11Å; I27-R158 HydrophobicContact CD1-CB 4Å
28T88.8Confident88.5Confident21 Ų2132.7 Ų32.713%0.12916%0.155CC..EExtended strand (participates in β ladder)trans-123.7172.2158.969.60000108.2R30 V31 L138T28-R30 PolarHBondContact O-N 3.08Å; T28-V31 PolarHBondContact N-O 3.41Å; T28-V31 PolarHBondContact O-N 2.99Å; T28-V31 VanDerWaalsContact O-O 3.09Å; T28-V31 WeakPolarHBondContact OG1-CB 3.42Å; T28-V31 VanDerWaalsContact OG1-CG2 3.32Å; T28-V31 WeakPolarHBondContact OG1-CG2 3.36Å; T28-L138 HydrophobicContact CG2-CD2 4.14Å
29D86.9Confident89.1Confident133 Ų13330 Ų3071%0.71115%0.148SC*.THydrogen-bonded Turntrans-65.1-26.7-170.3-47.1-48.7000112.4Y26Y26-D29 WeakPolarHBondContact CD1-O 3.27Å
30R95.3Very high88.9Confident76 Ų7625.8 Ų25.829%0.28713%0.131SC..THydrogen-bonded Turntrans-96.9-7.6175.1-56.2-177.365.9-167.64114.7T28 L111 N114 P115 N117 V118 V119T28-R30 PolarHBondContact O-N 3.08Å; R30-L111 HydrophobicContact CB-CD2 4.25Å; R30-L111 PolarHBondContact NH1-O 2.84Å; R30-L111 PolarHBondContact NH2-O 3.25Å; R30-N114 PolarHBondContact NH2-O 2.72Å; R30-P115 PolarHBondContact NE-O 3.47Å; R30-P115 PolarHBondContact NH2-O 2.89Å; R30-N117 VanDerWaalsContact CZ-O 3.26Å; R30-N117 PolarHBondContact NE-O 2.8Å; R30-N117 PolarHBondContact NH2-O 3.36Å; R30-V118 HydrophobicContact CB-CG1 4.41Å; R30-V118 VanDerWaalsContact O-CA 3.3Å; R30-V118 WeakPolarHBondContact O-CA 3.43Å; R30-V118 WeakPolarHBondContact O-CB 3.4Å; R30-V119 PolarHBondContact O-N 3.38Å
31V97.4Very high87.9Confident4 Ų431.9 Ų31.92%0.02416%0.164CC..EExtended strand (participates in β ladder)trans-124.7110-171-178.40000111.6I27 T28 M107 V119 L134I27-V31 PolarHBondContact N-O 3.2Å; T28-V31 PolarHBondContact N-O 3.41Å; T28-V31 PolarHBondContact O-N 2.99Å; T28-V31 VanDerWaalsContact O-O 3.09Å; T28-V31 WeakPolarHBondContact OG1-CB 3.42Å; T28-V31 VanDerWaalsContact OG1-CG2 3.32Å; T28-V31 WeakPolarHBondContact OG1-CG2 3.36Å; V31-M107 HydrophobicContact CG1-CE 4.28Å; V31-M107 HydrophobicContact CG2-CE 4.48Å; V31-V119 HydrophobicContact CB-CG2 4.29Å; V31-V119 HydrophobicContact CG1-CG2 4.27Å; V31-V119 HydrophobicContact CG2-CG2 3.93Å; V31-L134 HydrophobicContact CG1-CD1 4.15Å; V31-L134 HydrophobicContact CG1-CD2 3.52Å; V31-L134 HydrophobicContact CG1-CG 4.47Å
32I97Very high86.8Confident0 Ų032.4 Ų32.40%017%0.165CC..EExtended strand (participates in β ladder)trans-105135.2-175.3-63.8166.7000110.7L24 Y26 F55 F56 V118 V119 A120 V121L24-I32 HydrophobicContact CD1-CG2 3.86Å; L24-I32 HydrophobicContact CD2-CG2 3.78Å; L24-I32 HydrophobicContact CG-CG2 3.57Å; Y26-I32 HydrophobicContact CD1-CD1 4.16Å; Y26-I32 HydrophobicContact CD1-CG1 3.59Å; Y26-I32 HydrophobicContact CE1-CD1 3.6Å; Y26-I32 HydrophobicContact CE1-CG1 3.59Å; Y26-I32 HydrophobicContact CG-CG1 4.17Å; I32-F55 HydrophobicContact CD1-CE1 4.06Å; I32-F55 HydrophobicContact CD1-CZ 4.31Å; I32-F56 HydrophobicContact CD1-CE1 4.03Å; I32-V118 HydrophobicContact CD1-CG2 4.42Å; I32-V119 PolarHBondContact N-O 2.96Å; I32-A120 HydrophobicContact CB-CB 4.32Å; I32-A120 HydrophobicContact CG2-CB 4.44Å; I32-V121 PolarHBondContact O-N 3.42Å
33A97.9Very high85.4Confident0 Ų032.4 Ų32.40%017%0.166CC..EExtended strand (participates in β ladder)trans-113.8122.9170.700000110.8L24 S25 I27 V121 T130 L134 F154 R158L24-A33 CarbonylContact C-O 3.53Å; S25-A33 PolarHBondContact N-O 2.93Å; S25-A33 PolarHBondContact O-N 2.98Å; I27-A33 HydrophobicContact CD1-CB 3.84Å; I27-A33 HydrophobicContact CG1-CB 3.72Å; A33-V121 WeakPolarHBondContact CA-O 3.42Å; A33-T130 HydrophobicContact CB-CG2 3.87Å; A33-L134 HydrophobicContact CB-CD1 3.79Å; A33-F154 HydrophobicContact CB-CE2 3.91Å; A33-R158 PolarHBondContact O-NE 2.86Å
34M96Very high82.9Confident0 Ų035.2 Ų35.20%018%0.18CC..EExtended strand (participates in β ladder)trans-134.2161-176.368.4178.5174.700114.8D23 L24 V52 F56 V66 A120 V121 H122 G126D23-M34 CarbonylContact O-C 3.55Å; D23-M34 WeakPolarHBondContact O-CA 3.13Å; L24-M34 HydrophobicContact CB-CB 4.11Å; L24-M34 HydrophobicContact CD1-CB 4.21Å; L24-M34 HydrophobicContact CD1-SD 4.33Å; L24-M34 HydrophobicContact CG-CB 4.09Å; M34-V52 HydrophobicContact CE-CG1 4.44Å; M34-V52 HydrophobicContact SD-CG1 3.99Å; M34-F56 HydrophobicContact CE-CE2 4.36Å; M34-F56 HydrophobicContact CE-CZ 4.43Å; M34-F56 HydrophobicContact SD-CE2 4.44Å; M34-F56 HydrophobicContact SD-CZ 4.32Å; M34-V66 HydrophobicContact CE-CG1 3.75Å; M34-A120 HydrophobicContact CE-CB 3.97Å; M34-V121 PolarHBondContact N-O 2.94Å; M34-V121 VanDerWaalsContact N-O 3.11Å; M34-H122 HydrophobicContact CE-CB 4.05Å; M34-H122 HydrophobicContact CG-CB 3.55Å; M34-H122 WeakPolarHBondContact O-CA 3.39Å; M34-H122 VanDerWaalsContact O-CB 3.29Å; M34-H122 WeakPolarHBondContact O-CB 3.38Å; M34-G126 WeakPolarHBondContact O-CA 3.29Å; M34-G126 PolarHBondContact O-N 3.27Å
35G93.2Very high81.3Confident0 Ų038.7 Ų38.70%019%0.194CC..EExtended strand (participates in β ladder)trans-79.2157.8165.400000111.9D23 N47D23-G35 PolarHBondContact O-N 2.94Å; G35-N47 PolarHBondContact O-ND2 3.37Å
36F93.7Very high80.5Confident11 Ų1139 Ų395%0.04819%0.194CC..  trans-54125.3-171-171.4-88.2000113.6S38 R73 Y75 H122 C123F36-S38 PolarHBondContact O-N 3.31Å; F36-R73 HydrophobicContact CD2-CB 4.09Å; F36-R73 HydrophobicContact CE1-CB 4.44Å; F36-R73 HydrophobicContact CE2-CB 3.35Å; F36-R73 HydrophobicContact CE2-CG 4.25Å; F36-R73 HydrophobicContact CZ-CB 3.57Å; F36-R73 HydrophobicContact CZ-CG 4.32Å; F36-Y75 HydrophobicContact CE1-CD1 4.42Å; F36-Y75 HydrophobicContact CE2-CD1 4.16Å; F36-Y75 HydrophobicContact CE2-CE1 4.24Å; F36-Y75 AromaticContact CZ-CD1 3.74Å; F36-Y75 HydrophobicContact CZ-CD1 3.74Å; F36-Y75 HydrophobicContact CZ-CE1 4.25Å; F36-H122 AromaticContact CD2-CE1 3.47Å; F36-H122 VanDerWaalsContact CD2-CE1 3.47Å; F36-H122 WeakPolarHBondContact CD2-CE1 3.31Å; F36-H122 AromaticContact CD2-ND1 3.72Å; F36-H122 AromaticContact CE2-CE1 3.77Å; F36-C123 PolarHBondContact N-O 2.89Å; F36-C123 VanDerWaalsContact N-O 3.1Å
37P93.6Very high80.2Confident1 Ų136.2 Ų36.21%0.00618%0.183CC..  trans-74.711517531.1-32.9000109.9M49 V52 Y75 F80P37-M49 HydrophobicContact CB-CE 4.08Å; P37-M49 HydrophobicContact CB-SD 3.94Å; P37-M49 HydrophobicContact CG-CE 4.14Å; P37-M49 HydrophobicContact CG-SD 4.39Å; P37-V52 HydrophobicContact CB-CB 4.39Å; P37-V52 HydrophobicContact CB-CG1 4.46Å; P37-V52 HydrophobicContact CB-CG2 4.26Å; P37-Y75 HydrophobicContact CG-CD1 4.29Å; P37-Y75 HydrophobicContact CG-CE1 3.66Å; P37-F80 HydrophobicContact CB-CZ 4.11Å; P37-F80 HydrophobicContact CG-CE2 4.03Å; P37-F80 HydrophobicContact CG-CZ 4.02Å
38S86.5Confident79.8Confident3 Ų340.7 Ų40.72%0.02120%0.2CC..BIsolated β-bridgetrans-107.8129.9-172-1760000113.2F36 S40 E42 G43 N47 R48 M49F36-S38 PolarHBondContact O-N 3.31Å; S38-S40 PolarHBondContact OG-N 2.93Å; S38-S40 PolarHBondContact OG-OG 3.29Å; S38-E42 WeakPolarHBondContact OG-CB 3.49Å; S38-G43 PolarHBondContact OG-N 3.03Å; S38-N47 PolarHBondContact N-O 2.76Å; S38-R48 CarbonylContact O-C 2.92Å; S38-R48 WeakPolarHBondContact O-CA 3.45Å; S38-M49 PolarHBondContact O-N 3.32Å
39E78.4Confident79.8Confident105 Ų10539.9 Ų39.949%0.49119%0.194SC..SBendtrans-81.2-26.3166.5-61.4-174.8102.100113M49 R79E39-M49 HydrophobicContact CG-CB 3.81Å; E39-M49 HydrophobicContact CG-CE 4.15Å; E39-M49 HydrophobicContact CG-CG 3.99Å; E39-R79 IonicContact OE1-CZ 3.42Å; E39-R79 IonicContact OE1-NE 2.75Å; E39-R79 PolarHBondContact OE1-NE 2.96Å; E39-R79 IonicContact OE1-NH2 3.28Å; E39-R79 PolarHBondContact OE1-NH2 3.37Å
40S68.5Low79.9Confident70 Ų7043.3 Ų43.349%0.4920%0.197SC..SBendtrans-86.3-174.8-172.277.30000112.3S38 E42 G43S38-S40 PolarHBondContact OG-N 2.93Å; S38-S40 PolarHBondContact OG-OG 3.29Å; S40-E42 PolarHBondContact O-N 3.04Å; S40-E42 PolarHBondContact OG-N 2.86Å; S40-G43 PolarHBondContact O-N 3.11Å
41L50.8Low79.5Confident139 Ų13941.2 Ų41.273%0.72819%0.192SC*.G310 helixtrans-60.9-11.7172.3-61.2176000113.5G43 L44L41-G43 PolarHBondContact O-N 3.08Å; L41-L44 HydrophobicContact CD2-CD1 4.23Å; L41-L44 WeakPolarHBondContact O-CB 3.31Å; L41-L44 WeakPolarHBondContact O-CG 3.43Å; L41-L44 PolarHBondContact O-N 3.16Å; L41-L44 VanDerWaalsContact O-N 3.12Å
42E60.4Low79.3Confident41 Ų4141 Ų4119%0.19219%0.191CC..G310 helixtrans-61.1-26.9166.8-58.7-168.113300111.5S38 S40 L44 Y45 R46 R73S38-E42 WeakPolarHBondContact OG-CB 3.49Å; S40-E42 PolarHBondContact O-N 3.04Å; S40-E42 PolarHBondContact OG-N 2.86Å; E42-L44 PolarHBondContact O-N 2.8Å; E42-L44 VanDerWaalsContact O-N 3.16Å; E42-Y45 HydrophobicContact CB-CE1 3.97Å; E42-Y45 HydrophobicContact CG-CE1 4.16Å; E42-Y45 WeakPolarHBondContact CG-OH 3.23Å; E42-Y45 WeakPolarHBondContact O-CD1 3.47Å; E42-Y45 PolarHBondContact O-N 3.3Å; E42-Y45 PolarHBondContact OE1-OH 3.21Å; E42-R46 PolarHBondContact O-N 3.04Å; E42-R46 IonicContact OE1-CZ 3.65Å; E42-R46 IonicContact OE1-NH1 3.81Å; E42-R46 IonicContact OE1-NH2 3.4Å; E42-R46 PolarHBondContact OE1-NH2 3.26Å; E42-R46 IonicContact OE2-CZ 2.86Å; E42-R46 VanDerWaalsContact OE2-CZ 3.25Å; E42-R46 IonicContact OE2-NH1 2.78Å; E42-R46 PolarHBondContact OE2-NH1 3.26Å; E42-R46 IonicContact OE2-NH2 2.72Å; E42-R46 PolarHBondContact OE2-NH2 3.42Å; E42-R46 VanDerWaalsContact OE2-NH2 3.15Å; E42-R73 IonicContact OE1-CZ 2.87Å; E42-R73 IonicContact OE1-NE 2.72Å; E42-R73 IonicContact OE1-NH2 3.49Å; E42-R73 PolarHBondContact OE1-NH2 3.21Å; E42-R73 IonicContact OE2-CZ 3.24Å; E42-R73 IonicContact OE2-NE 2.66Å; E42-R73 PolarHBondContact OE2-NE 2.82Å; E42-R73 VanDerWaalsContact OE2-NE 3.07Å; E42-R73 IonicContact OE2-NH2 3.89Å
43G53.7Low79Confident2 Ų243.6 Ų43.62%0.02120%0.203CC..G310 helixtrans-69.1-0.2173.100000115.3S38 S40 L41 Y45 R48S38-G43 PolarHBondContact OG-N 3.03Å; S40-G43 PolarHBondContact O-N 3.11Å; L41-G43 PolarHBondContact O-N 3.08Å; G43-Y45 VanDerWaalsContact C-N 3.32Å; G43-R48 WeakPolarHBondContact O-CG 3.15Å; G43-R48 PolarHBondContact O-NE 3.05Å
44L39.8Very low78.6Confident64 Ų6449.3 Ų49.334%0.33522%0.224SC..G310 helixtrans-74.1-27.5163.8-62.4-175.9000111.8M1 L41 E42M1-L44 HydrophobicContact CE-CD2 4.09Å; L41-L44 HydrophobicContact CD2-CD1 4.23Å; L41-L44 WeakPolarHBondContact O-CB 3.31Å; L41-L44 WeakPolarHBondContact O-CG 3.43Å; L41-L44 PolarHBondContact O-N 3.16Å; L41-L44 VanDerWaalsContact O-N 3.12Å; E42-L44 PolarHBondContact O-N 2.8Å; E42-L44 VanDerWaalsContact O-N 3.16Å
45Y55.9Low78.4Confident73 Ų7349.3 Ų49.329%0.28622%0.224SC..THydrogen-bonded Turntrans-123.7-18.7-174.570.7-108000114.3V8 E42 G43V8-Y45 HydrophobicContact CB-CD2 4.19Å; V8-Y45 HydrophobicContact CG1-CD2 3.88Å; V8-Y45 HydrophobicContact CG1-CE2 4.32Å; V8-Y45 HydrophobicContact CG2-CD2 3.77Å; V8-Y45 HydrophobicContact CG2-CG 4.21Å; E42-Y45 HydrophobicContact CB-CE1 3.97Å; E42-Y45 HydrophobicContact CG-CE1 4.16Å; E42-Y45 WeakPolarHBondContact CG-OH 3.23Å; E42-Y45 WeakPolarHBondContact O-CD1 3.47Å; E42-Y45 PolarHBondContact O-N 3.3Å; E42-Y45 PolarHBondContact OE1-OH 3.21Å; G43-Y45 VanDerWaalsContact C-N 3.32Å
46R72.8Confident78.2Confident16 Ų1649.3 Ų49.36%0.0622%0.224CC..SBendtrans-102.1-173.7164.4-55-157.5-161.8115.525.5111E42E42-R46 PolarHBondContact O-N 3.04Å; E42-R46 IonicContact OE1-CZ 3.65Å; E42-R46 IonicContact OE1-NH1 3.81Å; E42-R46 IonicContact OE1-NH2 3.4Å; E42-R46 PolarHBondContact OE1-NH2 3.26Å; E42-R46 IonicContact OE2-CZ 2.86Å; E42-R46 VanDerWaalsContact OE2-CZ 3.25Å; E42-R46 IonicContact OE2-NH1 2.78Å; E42-R46 PolarHBondContact OE2-NH1 3.26Å; E42-R46 IonicContact OE2-NH2 2.72Å; E42-R46 PolarHBondContact OE2-NH2 3.42Å; E42-R46 VanDerWaalsContact OE2-NH2 3.15Å
47N84.6Confident77.9Confident0 Ų052.5 Ų52.50%024%0.242CC..  trans-56.3134.4165.4-63.7-17000109.9L22 D23 G35 S38 V52L22-N47 HydrophobicContact CD2-CB 4.11Å; D23-N47 WeakPolarHBondContact CB-OD1 3.27Å; D23-N47 PolarHBondContact N-OD1 2.65Å; D23-N47 PolarHBondContact O-ND2 2.62Å; D23-N47 VanDerWaalsContact O-ND2 3.09Å; G35-N47 PolarHBondContact O-ND2 3.37Å; S38-N47 PolarHBondContact N-O 2.76Å; N47-V52 HydrophobicContact CB-CG2 3.67Å
48R84.4Confident77.4Confident96 Ų9656.6 Ų56.636%0.36227%0.267SS..BIsolated β-bridgetrans-82.9143.6166.4-62.4168.6179.6172.7-5.4108.5S38 G43 R50 D51 V52S38-R48 CarbonylContact O-C 2.92Å; S38-R48 WeakPolarHBondContact O-CA 3.45Å; G43-R48 WeakPolarHBondContact O-CG 3.15Å; G43-R48 PolarHBondContact O-NE 3.05Å; R48-R50 VanDerWaalsContact C-N 3.27Å; R48-R50 PolarHBondContact O-N 3.06Å; R48-D51 HydrophobicContact CB-CB 4.2Å; R48-D51 WeakPolarHBondContact CD-OD2 3.38Å; R48-D51 PolarHBondContact O-N 3.48Å; R48-V52 PolarHBondContact O-N 3.44Å
49M90.1Very high77.1Confident4 Ų459.3 Ų59.32%0.0228%0.281CS..Hα-helixtrans-49.3-51174.6-173.460.580.200110.8P37 S38 E39 D51 V52 Q53 Y75 R79 F80P37-M49 HydrophobicContact CB-CE 4.08Å; P37-M49 HydrophobicContact CB-SD 3.94Å; P37-M49 HydrophobicContact CG-CE 4.14Å; P37-M49 HydrophobicContact CG-SD 4.39Å; S38-M49 PolarHBondContact O-N 3.32Å; E39-M49 HydrophobicContact CG-CB 3.81Å; E39-M49 HydrophobicContact CG-CE 4.15Å; E39-M49 HydrophobicContact CG-CG 3.99Å; M49-D51 VanDerWaalsContact C-N 3.35Å; M49-D51 PolarHBondContact O-N 3.35Å; M49-V52 PolarHBondContact O-N 3.26Å; M49-V52 VanDerWaalsContact O-N 3.08Å; M49-Q53 HydrophobicContact CG-CG 4.26Å; M49-Q53 VanDerWaalsContact O-CG 3.32Å; M49-Q53 WeakPolarHBondContact O-CG 3.28Å; M49-Q53 PolarHBondContact O-N 3.45Å; M49-Q53 HydrophobicContact SD-CG 4.41Å; M49-Y75 HydrophobicContact CE-CD1 3.71Å; M49-Y75 HydrophobicContact CE-CD2 3.99Å; M49-Y75 HydrophobicContact CE-CE1 4.27Å; M49-Y75 HydrophobicContact CE-CG 3.57Å; M49-R79 HydrophobicContact CE-CB 4.28Å; M49-R79 HydrophobicContact CE-CG 4.45Å; M49-R79 HydrophobicContact CG-CB 4.39Å; M49-R79 HydrophobicContact SD-CB 4.05Å; M49-F80 HydrophobicContact CE-CE2 4Å; M49-F80 HydrophobicContact CE-CZ 4.39Å; M49-F80 HydrophobicContact SD-CD2 4.42Å; M49-F80 HydrophobicContact SD-CE1 4.2Å; M49-F80 HydrophobicContact SD-CE2 3.5Å; M49-F80 WeakPolarHBondContact SD-CE2 3.41Å; M49-F80 HydrophobicContact SD-CZ 3.37Å; M49-F80 WeakPolarHBondContact SD-CZ 3.13Å
50R87.1Confident77.6Confident204 Ų20455.7 Ų55.777%0.7726%0.264SS*.Hα-helixtrans-60.8-35.6178.6-59.8-175.6-171.8179.51.5114.7R48 V52 R54R48-R50 VanDerWaalsContact C-N 3.27Å; R48-R50 PolarHBondContact O-N 3.06Å; R50-V52 VanDerWaalsContact C-N 3.28Å; R50-V52 PolarHBondContact O-N 3.1Å; R50-R54 VanDerWaalsContact O-CB 3.3Å; R50-R54 WeakPolarHBondContact O-CB 3.36Å; R50-R54 PolarHBondContact O-N 3.02Å
51D88Confident78.6Confident33 Ų3354.8 Ų54.818%0.17626%0.261CS..Hα-helixtrans-68.9-32.8178.4-57.3-4.9000110.4R5 F20 L22 R48 M49 F55R5-D51 IonicContact CZ-OD2 3.13Å; R5-D51 IonicContact NH1-OD2 2.73Å; R5-D51 PolarHBondContact NH1-OD2 3.44Å; R5-D51 IonicContact NH2-OD2 3.06Å; R5-D51 PolarHBondContact NH2-OD2 3.42Å; F20-D51 WeakPolarHBondContact CE1-O 3.39Å; L22-D51 HydrophobicContact CD2-CB 3.81Å; R48-D51 HydrophobicContact CB-CB 4.2Å; R48-D51 WeakPolarHBondContact CD-OD2 3.38Å; R48-D51 PolarHBondContact O-N 3.48Å; M49-D51 VanDerWaalsContact C-N 3.35Å; M49-D51 PolarHBondContact O-N 3.35Å; D51-F55 PolarHBondContact O-N 3.37Å
52V92.2Very high80.6Confident0 Ų053.3 Ų53.30%025%0.254CS..Hα-helixtrans-82.3-41.7179.7177.70000111.9L22 M34 P37 N47 R48 M49 R50 R54 F55 F56 F80L22-V52 HydrophobicContact CD1-CG2 4.27Å; L22-V52 HydrophobicContact CD2-CG2 3.83Å; M34-V52 HydrophobicContact CE-CG1 4.44Å; M34-V52 HydrophobicContact SD-CG1 3.99Å; P37-V52 HydrophobicContact CB-CB 4.39Å; P37-V52 HydrophobicContact CB-CG1 4.46Å; P37-V52 HydrophobicContact CB-CG2 4.26Å; N47-V52 HydrophobicContact CB-CG2 3.67Å; R48-V52 PolarHBondContact O-N 3.44Å; M49-V52 PolarHBondContact O-N 3.26Å; M49-V52 VanDerWaalsContact O-N 3.08Å; R50-V52 VanDerWaalsContact C-N 3.28Å; R50-V52 PolarHBondContact O-N 3.1Å; V52-R54 VanDerWaalsContact C-N 3.34Å; V52-R54 PolarHBondContact O-N 3.46Å; V52-F55 WeakPolarHBondContact O-CB 3.35Å; V52-F55 PolarHBondContact O-N 2.98Å; V52-F55 VanDerWaalsContact O-N 3.08Å; V52-F56 HydrophobicContact CG1-CD2 3.87Å; V52-F56 HydrophobicContact CG1-CE2 3.39Å; V52-F56 HydrophobicContact CG1-CZ 4.35Å; V52-F56 VanDerWaalsContact O-CD2 3.3Å; V52-F56 WeakPolarHBondContact O-CD2 3.09Å; V52-F56 PolarHBondContact O-N 2.83Å; V52-F80 HydrophobicContact CG1-CE1 3.97Å; V52-F80 HydrophobicContact CG1-CZ 4.02Å
53Q91.7Very high82.3Confident54 Ų5454.3 Ų54.325%0.25226%0.258SS..Hα-helixtrans-55.6-50.2169.7-69172-61.800110.2M49 F55 F56 N57 R79 F80M49-Q53 HydrophobicContact CG-CG 4.26Å; M49-Q53 VanDerWaalsContact O-CG 3.32Å; M49-Q53 WeakPolarHBondContact O-CG 3.28Å; M49-Q53 PolarHBondContact O-N 3.45Å; M49-Q53 HydrophobicContact SD-CG 4.41Å; Q53-F55 PolarHBondContact O-N 2.96Å; Q53-F56 PolarHBondContact O-N 3.25Å; Q53-N57 WeakPolarHBondContact O-CB 3.4Å; Q53-N57 PolarHBondContact O-N 3.12Å; Q53-N57 PolarHBondContact O-OD1 2.76Å; Q53-R79 WeakPolarHBondContact CG-O 3.21Å; Q53-R79 PolarHBondContact NE2-O 3.18Å; Q53-F80 HydrophobicContact CG-CD1 4.43Å; Q53-F80 HydrophobicContact CG-CE1 4.07Å
54R89.6Confident84.4Confident120 Ų12054.3 Ų54.345%0.45326%0.257SS..Hα-helixtrans-59.9-33.6175.9-164.6-166.675.9-171.91.6112.1N19 F20 R50 V52 T58N19-R54 PolarHBondContact O-NH2 3.23Å; F20-R54 HydrophobicContact CE1-CB 4.02Å; F20-R54 HydrophobicContact CE1-CG 4.14Å; F20-R54 HydrophobicContact CZ-CB 4.44Å; F20-R54 HydrophobicContact CZ-CG 4.14Å; F20-R54 VanDerWaalsContact CZ-NE 3.3Å; R50-R54 VanDerWaalsContact O-CB 3.3Å; R50-R54 WeakPolarHBondContact O-CB 3.36Å; R50-R54 PolarHBondContact O-N 3.02Å; V52-R54 VanDerWaalsContact C-N 3.34Å; V52-R54 PolarHBondContact O-N 3.46Å; R54-T58 WeakPolarHBondContact O-CB 3.16Å; R54-T58 PolarHBondContact O-N 2.68Å; R54-T58 VanDerWaalsContact O-N 3.11Å; R54-T58 PolarHBondContact O-OG1 3Å
55F90.8Very high87.2Confident0 Ų052.9 Ų52.90%025%0.248CC..Hα-helixtrans-65-50.9177.9167-85.5000111.2F15 F20 L22 L24 Y26 I32 D51 V52 Q53 T58 L59F15-F55 HydrophobicContact CD1-CD2 4.06Å; F15-F55 AromaticContact CD1-CE2 3.72Å; F15-F55 HydrophobicContact CD1-CE2 3.72Å; F15-F55 HydrophobicContact CD2-CE2 4.24Å; F15-F55 AromaticContact CE1-CD2 3.95Å; F15-F55 HydrophobicContact CE1-CD2 3.95Å; F15-F55 AromaticContact CE1-CE2 3.62Å; F15-F55 HydrophobicContact CE1-CE2 3.62Å; F15-F55 HydrophobicContact CE2-CE2 4.16Å; F15-F55 HydrophobicContact CG-CE2 4.02Å; F15-F55 AromaticContact CZ-CE2 3.84Å; F15-F55 HydrophobicContact CZ-CE2 3.84Å; F20-F55 HydrophobicContact CD1-CB 3.82Å; F20-F55 HydrophobicContact CD1-CD2 4.41Å; F20-F55 HydrophobicContact CE1-CB 3.6Å; F20-F55 VanDerWaalsContact CE1-N 3.26Å; F20-F55 HydrophobicContact CG-CD2 4.32Å; F20-F55 HydrophobicContact CZ-CB 4.15Å; L22-F55 HydrophobicContact CD1-CB 3.72Å; L22-F55 HydrophobicContact CD1-CD2 3.88Å; L22-F55 HydrophobicContact CD1-CG 3.86Å; L24-F55 HydrophobicContact CD1-CD1 4.01Å; L24-F55 HydrophobicContact CD1-CE1 3.65Å; L24-F55 HydrophobicContact CD1-CE2 4.22Å; L24-F55 HydrophobicContact CD1-CG 4.47Å; L24-F55 HydrophobicContact CD1-CZ 3.75Å; L24-F55 HydrophobicContact CD2-CE1 4.28Å; L24-F55 HydrophobicContact CD2-CE2 3.99Å; L24-F55 HydrophobicContact CD2-CZ 3.59Å; L24-F55 HydrophobicContact CG-CZ 4.37Å; Y26-F55 HydrophobicContact CE2-CZ 4.06Å; Y26-F55 AromaticContact CZ-CZ 3.98Å; Y26-F55 WeakPolarHBondContact OH-CZ 3.36Å; I32-F55 HydrophobicContact CD1-CE1 4.06Å; I32-F55 HydrophobicContact CD1-CZ 4.31Å; D51-F55 PolarHBondContact O-N 3.37Å; V52-F55 WeakPolarHBondContact O-CB 3.35Å; V52-F55 PolarHBondContact O-N 2.98Å; V52-F55 VanDerWaalsContact O-N 3.08Å; Q53-F55 PolarHBondContact O-N 2.96Å; F55-T58 PolarHBondContact O-N 3.37Å; F55-L59 HydrophobicContact CD2-CD1 3.8Å; F55-L59 HydrophobicContact CE2-CD1 3.63Å; F55-L59 HydrophobicContact CZ-CD1 4.22Å; F55-L59 PolarHBondContact O-N 3.19Å
56F90.6Very high89.2Confident0 Ų049.4 Ų49.40%024%0.235CC..Hα-helixtrans-65.3-49.3178.3-68-58.6000111.7I32 M34 V52 Q53 T58 L59 H60 A61 Y64 V66 F80 A120I32-F56 HydrophobicContact CD1-CE1 4.03Å; M34-F56 HydrophobicContact CE-CE2 4.36Å; M34-F56 HydrophobicContact CE-CZ 4.43Å; M34-F56 HydrophobicContact SD-CE2 4.44Å; M34-F56 HydrophobicContact SD-CZ 4.32Å; V52-F56 HydrophobicContact CG1-CD2 3.87Å; V52-F56 HydrophobicContact CG1-CE2 3.39Å; V52-F56 HydrophobicContact CG1-CZ 4.35Å; V52-F56 VanDerWaalsContact O-CD2 3.3Å; V52-F56 WeakPolarHBondContact O-CD2 3.09Å; V52-F56 PolarHBondContact O-N 2.83Å; Q53-F56 PolarHBondContact O-N 3.25Å; F56-T58 PolarHBondContact O-N 3.01Å; F56-L59 PolarHBondContact O-N 3.25Å; F56-H60 HydrophobicContact CD1-CB 4.43Å; F56-H60 CarbonylContact O-C 3.4Å; F56-H60 WeakPolarHBondContact O-CA 3.45Å; F56-H60 PolarHBondContact O-N 3.41Å; F56-A61 PolarHBondContact O-N 3Å; F56-Y64 HydrophobicContact CB-CD1 3.57Å; F56-Y64 HydrophobicContact CB-CD2 3.98Å; F56-Y64 HydrophobicContact CB-CE1 3.66Å; F56-Y64 HydrophobicContact CB-CE2 4.11Å; F56-Y64 HydrophobicContact CB-CG 3.71Å; F56-Y64 HydrophobicContact CD1-CD2 4.13Å; F56-Y64 AromaticContact CD1-CG 3.92Å; F56-Y64 HydrophobicContact CD1-CG 3.92Å; F56-Y64 AromaticContact CD2-CD2 3.99Å; F56-Y64 HydrophobicContact CD2-CD2 3.99Å; F56-Y64 HydrophobicContact CD2-CE2 4.11Å; F56-Y64 HydrophobicContact CD2-CG 4.48Å; F56-Y64 HydrophobicContact CG-CD1 4.19Å; F56-Y64 AromaticContact CG-CD2 3.77Å; F56-Y64 HydrophobicContact CG-CD2 3.77Å; F56-Y64 HydrophobicContact CG-CE1 4.49Å; F56-Y64 HydrophobicContact CG-CE2 4.15Å; F56-Y64 AromaticContact CG-CG 3.79Å; F56-Y64 HydrophobicContact CG-CG 3.79Å; F56-V66 HydrophobicContact CE2-CG2 4.36Å; F56-F80 HydrophobicContact CD2-CD1 4.38Å; F56-F80 HydrophobicContact CD2-CE1 4.06Å; F56-F80 HydrophobicContact CE2-CE1 4.22Å; F56-A120 HydrophobicContact CE1-CB 3.83Å; F56-A120 HydrophobicContact CE2-CB 4.24Å; F56-A120 HydrophobicContact CZ-CB 3.33Å
57N87.2Confident90.5Very high78 Ų7848.6 Ų48.642%0.41723%0.232SC..Hα-helixtrans-71-2.1-179.1-59.955.6000113.9Q53 E81Q53-N57 WeakPolarHBondContact O-CB 3.4Å; Q53-N57 PolarHBondContact O-N 3.12Å; Q53-N57 PolarHBondContact O-OD1 2.76Å; N57-E81 PolarHBondContact ND2-OE1 2.83Å
58T82.6Confident91.1Very high86 Ų8648.7 Ų48.753%0.52823%0.232SC..Hα-helixtrans-103.1-33.4170.2-55.20000112.9R54 F55 F56R54-T58 WeakPolarHBondContact O-CB 3.16Å; R54-T58 PolarHBondContact O-N 2.68Å; R54-T58 VanDerWaalsContact O-N 3.11Å; R54-T58 PolarHBondContact O-OG1 3Å; F55-T58 PolarHBondContact O-N 3.37Å; F56-T58 PolarHBondContact O-N 3.01Å
59L80.9Confident91.8Very high60 Ų6044.1 Ų44.131%0.31422%0.215SC..Hα-helixtrans-114.5-19.5-169.8-60179.3000114.5F15 Y18 F55 F56F15-L59 HydrophobicContact CE1-CD1 4.32Å; F15-L59 HydrophobicContact CZ-CD1 3.96Å; Y18-L59 HydrophobicContact CD2-CD2 4.41Å; F55-L59 HydrophobicContact CD2-CD1 3.8Å; F55-L59 HydrophobicContact CE2-CD1 3.63Å; F55-L59 HydrophobicContact CZ-CD1 4.22Å; F55-L59 PolarHBondContact O-N 3.19Å; F56-L59 PolarHBondContact O-N 3.25Å
60H88.8Confident92Very high30 Ų3044 Ų4414%0.13921%0.214CC..SBendtrans-146.739.6-171.3-63.5-70000110.8Y26 F56 D62 H63 Y64 V118Y26-H60 AromaticContact CE1-NE2 3.85Å; Y26-H60 AromaticContact CZ-NE2 3.78Å; Y26-H60 PolarHBondContact OH-NE2 2.84Å; F56-H60 HydrophobicContact CD1-CB 4.43Å; F56-H60 CarbonylContact O-C 3.4Å; F56-H60 WeakPolarHBondContact O-CA 3.45Å; F56-H60 PolarHBondContact O-N 3.41Å; H60-D62 PolarHBondContact O-N 2.7Å; H60-H63 PolarHBondContact O-N 3.01Å; H60-Y64 WeakPolarHBondContact O-CD1 3.39Å; H60-V118 HydrophobicContact CB-CG2 3.9Å; H60-V118 WeakPolarHBondContact ND1-CG1 3.45Å; H60-V118 WeakPolarHBondContact ND1-CG2 3.44Å
61A88.3Confident92.2Very high51 Ų5136.4 Ų36.442%0.42119%0.193SC..SBendtrans-54.4133-177.600000110.6F56 H63F56-A61 PolarHBondContact O-N 3Å; A61-H63 PolarHBondContact O-CD2 3Å; A61-H63 VanDerWaalsContact O-CD2 3.25Å; A61-H63 PolarHBondContact O-N 2.92Å
62D93.9Very high92.3Very high108 Ų10838.3 Ų38.358%0.57820%0.201SC*.SBendtrans58.5-18.6-173.9-53.6-41.7000117H60H60-D62 PolarHBondContact O-N 2.7Å
63H96.5Very high92.1Very high62 Ų6241 Ų4129%0.28721%0.211SC..  trans-96.422.6-173.7-72.5-63.5000114.9H60 A61 N114 E116 N117 V118H60-H63 PolarHBondContact O-N 3.01Å; A61-H63 PolarHBondContact O-CD2 3Å; A61-H63 VanDerWaalsContact O-CD2 3.25Å; A61-H63 PolarHBondContact O-N 2.92Å; H63-N114 PolarHBondContact CE1-ND2 3.42Å; H63-E116 HydrophobicContact CB-CB 4.43Å; H63-N117 PolarHBondContact ND1-OD1 2.73Å; H63-N117 CarbonylContact O-C 3.56Å; H63-N117 WeakPolarHBondContact O-CA 3.49Å; H63-V118 PolarHBondContact O-N 3.34Å
64Y97.6Very high92Very high1 Ų144.8 Ų44.80%0.00423%0.226CC..EExtended strand (participates in β ladder)trans-121.5142.4-179.177.9-89.2000114.1F56 H60 V66 F80 E81 R83F56-Y64 HydrophobicContact CB-CD1 3.57Å; F56-Y64 HydrophobicContact CB-CD2 3.98Å; F56-Y64 HydrophobicContact CB-CE1 3.66Å; F56-Y64 HydrophobicContact CB-CE2 4.11Å; F56-Y64 HydrophobicContact CB-CG 3.71Å; F56-Y64 HydrophobicContact CD1-CD2 4.13Å; F56-Y64 AromaticContact CD1-CG 3.92Å; F56-Y64 HydrophobicContact CD1-CG 3.92Å; F56-Y64 AromaticContact CD2-CD2 3.99Å; F56-Y64 HydrophobicContact CD2-CD2 3.99Å; F56-Y64 HydrophobicContact CD2-CE2 4.11Å; F56-Y64 HydrophobicContact CD2-CG 4.48Å; F56-Y64 HydrophobicContact CG-CD1 4.19Å; F56-Y64 AromaticContact CG-CD2 3.77Å; F56-Y64 HydrophobicContact CG-CD2 3.77Å; F56-Y64 HydrophobicContact CG-CE1 4.49Å; F56-Y64 HydrophobicContact CG-CE2 4.15Å; F56-Y64 AromaticContact CG-CG 3.79Å; F56-Y64 HydrophobicContact CG-CG 3.79Å; H60-Y64 WeakPolarHBondContact O-CD1 3.39Å; Y64-V66 HydrophobicContact CD2-CG2 3.98Å; Y64-V66 HydrophobicContact CE2-CG2 4.12Å; Y64-F80 HydrophobicContact CE2-CB 3.94Å; Y64-F80 AromaticContact CE2-CD1 3.75Å; Y64-F80 HydrophobicContact CE2-CD1 3.75Å; Y64-F80 HydrophobicContact CE2-CG 4.26Å; Y64-F80 WeakPolarHBondContact OH-CA 3.41Å; Y64-E81 PolarHBondContact OH-OE1 3.13Å; Y64-R83 WeakPolarHBondContact O-CD 3.5Å; Y64-R83 PolarHBondContact O-NE 2.91Å
65K98.4Very high92.1Very high34 Ų3439.8 Ų39.815%0.14821%0.208CC..EExtended strand (participates in β ladder)trans-129.8140.5167.7-175.2171.7178.1-175.30111.7Y67 S85 D106 W110 V118 V119 A120K65-Y67 HydrophobicContact CB-CE2 4.27Å; K65-Y67 HydrophobicContact CD-CE2 4.21Å; K65-Y67 HydrophobicContact CG-CE2 3.92Å; K65-S85 WeakPolarHBondContact CE-OG 3.39Å; K65-S85 PolarHBondContact NZ-OG 2.95Å; K65-D106 WeakPolarHBondContact CE-OD1 3.24Å; K65-D106 IonicContact NZ-OD1 3.59Å; K65-D106 PolarHBondContact NZ-OD1 2.8Å; K65-D106 IonicContact NZ-OD2 3.67Å; K65-D106 PolarHBondContact NZ-OD2 2.16Å; K65-W110 HydrophobicContact CB-CD2 3.73Å; K65-W110 VanDerWaalsContact CB-CE2 3.46Å; K65-W110 HydrophobicContact CB-CE3 4.4Å; K65-W110 HydrophobicContact CB-CG 3.98Å; K65-W110 HydrophobicContact CB-CZ2 3.94Å; K65-W110 HydrophobicContact CD-CB 4.16Å; K65-W110 HydrophobicContact CD-CD2 3.86Å; K65-W110 HydrophobicContact CD-CE3 4.09Å; K65-W110 HydrophobicContact CD-CG 3.88Å; K65-W110 HydrophobicContact CG-CD2 4.43Å; K65-V118 PolarHBondContact N-O 2.75Å; K65-V118 VanDerWaalsContact N-O 3.12Å; K65-V119 WeakPolarHBondContact O-CA 3.29Å; K65-A120 PolarHBondContact O-N 3.12Å
66V98.4Very high92.2Very high0 Ų045.9 Ų45.90%024%0.236CC..EExtended strand (participates in β ladder)trans-110.7135.5-174-173.30000111.3M34 F56 Y64 Y75 F80 R83 V84 S85 A120M34-V66 HydrophobicContact CE-CG1 3.75Å; F56-V66 HydrophobicContact CE2-CG2 4.36Å; Y64-V66 HydrophobicContact CD2-CG2 3.98Å; Y64-V66 HydrophobicContact CE2-CG2 4.12Å; V66-Y75 WeakPolarHBondContact CG1-OH 3.16Å; V66-F80 HydrophobicContact CB-CD2 4.42Å; V66-F80 HydrophobicContact CG1-CD2 4.45Å; V66-F80 HydrophobicContact CG1-CE2 4.42Å; V66-F80 HydrophobicContact CG2-CB 4.16Å; V66-F80 HydrophobicContact CG2-CD1 3.96Å; V66-F80 HydrophobicContact CG2-CD2 4.09Å; V66-F80 HydrophobicContact CG2-CE1 4.37Å; V66-F80 HydrophobicContact CG2-CE2 4.48Å; V66-F80 HydrophobicContact CG2-CG 3.8Å; V66-R83 PolarHBondContact N-O 3.2Å; V66-V84 HydrophobicContact CB-CG2 4.48Å; V66-V84 CarbonylContact O-C 3.55Å; V66-V84 VanDerWaalsContact O-CA 3.32Å; V66-V84 WeakPolarHBondContact O-CA 3.34Å; V66-S85 PolarHBondContact O-N 3.12Å; V66-A120 WeakPolarHBondContact CA-O 3.29Å; V66-A120 HydrophobicContact CG2-CB 4.45Å
67Y98.6Very high92.4Very high0 Ų048.9 Ų48.90%025%0.25CS..EExtended strand (participates in β ladder)trans-117.3112.7179.3-63.2-104.3000110.6K65 S85 Y87 F103 D106 M107 V119 A120 V121 H122K65-Y67 HydrophobicContact CB-CE2 4.27Å; K65-Y67 HydrophobicContact CD-CE2 4.21Å; K65-Y67 HydrophobicContact CG-CE2 3.92Å; Y67-S85 WeakPolarHBondContact CA-O 3.48Å; Y67-Y87 HydrophobicContact CD1-CD2 4.01Å; Y67-Y87 AromaticContact CD1-CE2 3.92Å; Y67-Y87 HydrophobicContact CD1-CE2 3.92Å; Y67-Y87 HydrophobicContact CE1-CE2 4.14Å; Y67-F103 AromaticContact CD1-CD2 3.87Å; Y67-F103 HydrophobicContact CD1-CD2 3.87Å; Y67-F103 AromaticContact CD1-CE2 3.79Å; Y67-F103 HydrophobicContact CD1-CE2 3.79Å; Y67-F103 HydrophobicContact CE1-CD2 4.49Å; Y67-F103 HydrophobicContact CG-CE2 4.02Å; Y67-D106 HydrophobicContact CE1-CB 4.19Å; Y67-D106 WeakPolarHBondContact CE1-OD1 3.36Å; Y67-D106 PolarHBondContact OH-OD1 2.87Å; Y67-M107 HydrophobicContact CE1-CG 4.07Å; Y67-M107 HydrophobicContact CE2-CG 4.3Å; Y67-V119 HydrophobicContact CD2-CB 4.29Å; Y67-V119 HydrophobicContact CE2-CB 3.83Å; Y67-V119 HydrophobicContact CE2-CG1 3.65Å; Y67-A120 PolarHBondContact N-O 3.48Å; Y67-V121 HydrophobicContact CD2-CG2 4.21Å; Y67-V121 HydrophobicContact CG-CG2 4.37Å; Y67-H122 PolarHBondContact O-CD2 3.02Å; Y67-H122 PolarHBondContact O-N 3.44Å
68N98Very high92.7Very high1 Ų148.5 Ų48.51%0.00525%0.253CS..EExtended strand (participates in β ladder)trans-93115.5177.7179.722000111.1C70 R73 S85 E86 Y87 H122N68-C70 VanDerWaalsContact OD1-CB 3.23Å; N68-C70 WeakPolarHBondContact OD1-CB 3.34Å; N68-C70 PolarHBondContact OD1-N 3.5Å; N68-C70 PolarHBondContact OD1-SG 2.84Å; N68-R73 PolarHBondContact ND2-O 3.03Å; N68-R73 VanDerWaalsContact ND2-O 3.07Å; N68-S85 PolarHBondContact N-O 2.67Å; N68-E86 HydrophobicContact CB-CG 4.38Å; N68-Y87 PolarHBondContact O-N 2.67Å; N68-H122 WeakPolarHBondContact CA-NE2 3.45Å; N68-H122 WeakPolarHBondContact CB-NE2 3.35Å; N68-H122 PolarHBondContact OD1-CE1 3.47Å
69L98.1Very high93.2Very high0 Ų049 Ų490%025%0.245CC..EExtended strand (participates in β ladder)trans-94.310.3177.9-52.2179.2000113.9Y87 F89 F103 V121 H122 C123 R129 M133L69-Y87 WeakPolarHBondContact CA-O 3.46Å; L69-F89 HydrophobicContact CB-CD1 4.48Å; L69-F89 HydrophobicContact CB-CE1 4.07Å; L69-F89 HydrophobicContact CD1-CE1 4.21Å; L69-F89 HydrophobicContact CD2-CE1 4.29Å; L69-F89 HydrophobicContact CG-CE1 4.42Å; L69-F89 PolarHBondContact O-N 3.46Å; L69-F103 HydrophobicContact CD2-CD2 4.43Å; L69-F103 HydrophobicContact CD2-CE2 4.23Å; L69-V121 HydrophobicContact CD1-CG1 3.74Å; L69-V121 HydrophobicContact CD2-CG1 4.38Å; L69-V121 HydrophobicContact CG-CG1 4.08Å; L69-H122 WeakPolarHBondContact CB-O 3.39Å; L69-H122 WeakPolarHBondContact CG-O 3.11Å; L69-H122 PolarHBondContact N-O 3.28Å; L69-C123 HydrophobicContact CB-CB 4.19Å; L69-R129 HydrophobicContact CD1-CB 4.39Å; L69-R129 PolarHBondContact O-NH1 3.13Å; L69-M133 HydrophobicContact CD1-CB 4.13Å; L69-M133 HydrophobicContact CD1-CG 3.51Å; L69-M133 HydrophobicContact CD2-CG 3.89Å; L69-M133 HydrophobicContact CG-CG 4.34Å
70C94.7Very high93.8Very high1 Ų146.1 Ų46.11%0.00723%0.23CC..EExtended strand (participates in β ladder)trans-91.9111.2-173.1-51.70000112.3N68 E72 R73 C123 K124N68-C70 VanDerWaalsContact OD1-CB 3.23Å; N68-C70 WeakPolarHBondContact OD1-CB 3.34Å; N68-C70 PolarHBondContact OD1-N 3.5Å; N68-C70 PolarHBondContact OD1-SG 2.84Å; C70-E72 PolarHBondContact O-N 2.94Å; C70-R73 HydrophobicContact CB-CB 4.01Å; C70-R73 VanDerWaalsContact CB-O 3.31Å; C70-R73 WeakPolarHBondContact CB-O 3.11Å; C70-C123 VanDerWaalsContact SG-C 3.52Å; C70-C123 VanDerWaalsContact SG-CA 3.5Å; C70-K124 PolarHBondContact SG-N 3.49Å
71S91.9Very high94.1Very high46 Ų4648.1 Ų48.132%0.32224%0.239SC..SBendtrans-62.3-31.7160.457.20000112F89 D90S71-F89 PolarHBondContact OG-O 3.35Å; S71-D90 VanDerWaalsContact CB-OD1 3.31Å; S71-D90 WeakPolarHBondContact CB-OD1 3.24Å; S71-D90 PolarHBondContact OG-OD1 2.96Å
72E90.4Very high94.4Very high72 Ų7250.8 Ų50.834%0.33625%0.247SC..SBendtrans-99.42.4-168.593-62.1166.500115.2C70 K124 R129C70-E72 PolarHBondContact O-N 2.94Å; E72-K124 WeakPolarHBondContact OE1-CD 3.39Å; E72-R129 IonicContact OE1-NH2 2.75Å; E72-R129 PolarHBondContact OE1-NH2 3.45Å; E72-R129 IonicContact OE2-CZ 2.72Å; E72-R129 VanDerWaalsContact OE2-CZ 3.28Å; E72-R129 IonicContact OE2-NH1 3.51Å; E72-R129 PolarHBondContact OE2-NH1 3.04Å; E72-R129 IonicContact OE2-NH2 2.68Å; E72-R129 PolarHBondContact OE2-NH2 3.11Å
73R86.4Confident94.6Very high58 Ų5848 Ų4822%0.21923%0.228CC..  trans-152.1135178.5-68.7-179.7168.658.214.6112F36 E42 N68 C70F36-R73 HydrophobicContact CD2-CB 4.09Å; F36-R73 HydrophobicContact CE1-CB 4.44Å; F36-R73 HydrophobicContact CE2-CB 3.35Å; F36-R73 HydrophobicContact CE2-CG 4.25Å; F36-R73 HydrophobicContact CZ-CB 3.57Å; F36-R73 HydrophobicContact CZ-CG 4.32Å; E42-R73 IonicContact OE1-CZ 2.87Å; E42-R73 IonicContact OE1-NE 2.72Å; E42-R73 IonicContact OE1-NH2 3.49Å; E42-R73 PolarHBondContact OE1-NH2 3.21Å; E42-R73 IonicContact OE2-CZ 3.24Å; E42-R73 IonicContact OE2-NE 2.66Å; E42-R73 PolarHBondContact OE2-NE 2.82Å; E42-R73 VanDerWaalsContact OE2-NE 3.07Å; E42-R73 IonicContact OE2-NH2 3.89Å; N68-R73 PolarHBondContact ND2-O 3.03Å; N68-R73 VanDerWaalsContact ND2-O 3.07Å; C70-R73 HydrophobicContact CB-CB 4.01Å; C70-R73 VanDerWaalsContact CB-O 3.31Å; C70-R73 WeakPolarHBondContact CB-O 3.11Å
74K90.7Very high94.6Very high133 Ų13345.8 Ų45.858%0.57822%0.219SC*.  trans-131.8172.5170.6-59-165.1-179.8-156.60111E86K74-E86 WeakPolarHBondContact CE-OE2 3.42Å; K74-E86 IonicContact NZ-OE2 2.7Å; K74-E86 PolarHBondContact NZ-OE2 2.88Å
75Y92.1Very high94.6Very high14 Ų1446.6 Ų46.66%0.05522%0.224CC..  trans-151.5161.3170.649.5-109000107.8F36 P37 M49 V66 H77 F80 V84 H122F36-Y75 HydrophobicContact CE1-CD1 4.42Å; F36-Y75 HydrophobicContact CE2-CD1 4.16Å; F36-Y75 HydrophobicContact CE2-CE1 4.24Å; F36-Y75 AromaticContact CZ-CD1 3.74Å; F36-Y75 HydrophobicContact CZ-CD1 3.74Å; F36-Y75 HydrophobicContact CZ-CE1 4.25Å; P37-Y75 HydrophobicContact CG-CD1 4.29Å; P37-Y75 HydrophobicContact CG-CE1 3.66Å; M49-Y75 HydrophobicContact CE-CD1 3.71Å; M49-Y75 HydrophobicContact CE-CD2 3.99Å; M49-Y75 HydrophobicContact CE-CE1 4.27Å; M49-Y75 HydrophobicContact CE-CG 3.57Å; V66-Y75 WeakPolarHBondContact CG1-OH 3.16Å; Y75-H77 PolarHBondContact O-N 3.02Å; Y75-F80 HydrophobicContact CD2-CD2 4.39Å; Y75-F80 HydrophobicContact CD2-CE2 4.39Å; Y75-F80 HydrophobicContact CE1-CE2 4.4Å; Y75-F80 AromaticContact CE2-CD2 3.62Å; Y75-F80 HydrophobicContact CE2-CD2 3.62Å; Y75-F80 AromaticContact CE2-CE2 3.7Å; Y75-F80 HydrophobicContact CE2-CE2 3.7Å; Y75-F80 AromaticContact CZ-CE2 3.69Å; Y75-V84 HydrophobicContact CE2-CG1 4.21Å; Y75-V84 HydrophobicContact CE2-CG2 4.29Å; Y75-H122 AromaticContact CE1-CE1 3.9Å; Y75-H122 AromaticContact CE1-NE2 3.61Å; Y75-H122 AromaticContact CZ-NE2 3.76Å; Y75-H122 PolarHBondContact OH-NE2 3.4Å
76E91.6Very high94.6Very high128 Ų12847.2 Ų47.260%0.59823%0.228SC*.  trans-63.6133178.5-56-53.8140.600111.6C78 R79E76-C78 VanDerWaalsContact C-N 3.26Å; E76-C78 PolarHBondContact O-N 3.11Å; E76-R79 HydrophobicContact CB-CG 4.42Å; E76-R79 VanDerWaalsContact O-CB 3.3Å; E76-R79 WeakPolarHBondContact O-CB 3.15Å; E76-R79 VanDerWaalsContact O-CG 3.28Å; E76-R79 WeakPolarHBondContact O-CG 3.37Å; E76-R79 PolarHBondContact O-N 3.47Å; E76-R79 VanDerWaalsContact O-N 3.1Å
77H94.8Very high94.6Very high64 Ų6448.8 Ų48.830%0.29623%0.234SC..G310 helixtrans-64.9-30.9-173.9-68-170.8000112.5Y75 R79 F80 D82 V84 E86Y75-H77 PolarHBondContact O-N 3.02Å; H77-R79 PolarHBondContact O-N 3.1Å; H77-F80 PolarHBondContact O-N 3.08Å; H77-D82 VanDerWaalsContact C-OD1 3.24Å; H77-D82 PolarHBondContact O-N 2.85Å; H77-V84 HydrophobicContact CB-CB 4.1Å; H77-V84 HydrophobicContact CB-CG2 4.13Å; H77-E86 IonicContact CD2-OE1 2.73Å; H77-E86 IonicContact CE1-OE1 3.45Å; H77-E86 IonicContact NE2-OE1 3.23Å; H77-E86 PolarHBondContact NE2-OE1 3.27Å
78C94.3Very high94.4Very high70 Ų7051.4 Ų51.447%0.47325%0.251SS..G310 helixtrans-61.5-10.9175.468.60000114.2E76 F80 E81 D82E76-C78 VanDerWaalsContact C-N 3.26Å; E76-C78 PolarHBondContact O-N 3.11Å; C78-F80 PolarHBondContact O-N 3.14Å; C78-E81 PolarHBondContact O-N 3.37Å; C78-D82 VanDerWaalsContact CA-OD1 3.25Å; C78-D82 WeakPolarHBondContact CA-OD1 3.24Å; C78-D82 PolarHBondContact N-OD1 2.87Å
79R92.2Very high94.3Very high95 Ų9551.9 Ų51.936%0.35825%0.253SS..G310 helixtrans-65.3-20.2168.3-64.9-54.9-165.5-115.7-5.8113.4E39 M49 Q53 E76 H77E39-R79 IonicContact OE1-CZ 3.42Å; E39-R79 IonicContact OE1-NE 2.75Å; E39-R79 PolarHBondContact OE1-NE 2.96Å; E39-R79 IonicContact OE1-NH2 3.28Å; E39-R79 PolarHBondContact OE1-NH2 3.37Å; M49-R79 HydrophobicContact CE-CB 4.28Å; M49-R79 HydrophobicContact CE-CG 4.45Å; M49-R79 HydrophobicContact CG-CB 4.39Å; M49-R79 HydrophobicContact SD-CB 4.05Å; Q53-R79 WeakPolarHBondContact CG-O 3.21Å; Q53-R79 PolarHBondContact NE2-O 3.18Å; E76-R79 HydrophobicContact CB-CG 4.42Å; E76-R79 VanDerWaalsContact O-CB 3.3Å; E76-R79 WeakPolarHBondContact O-CB 3.15Å; E76-R79 VanDerWaalsContact O-CG 3.28Å; E76-R79 WeakPolarHBondContact O-CG 3.37Å; E76-R79 PolarHBondContact O-N 3.47Å; E76-R79 VanDerWaalsContact O-N 3.1Å; H77-R79 PolarHBondContact O-N 3.1Å
80F95.1Very high94Very high0 Ų056.4 Ų56.40%028%0.277CS..G310 helixtrans-125.437.2177.2-69.5-62.2000110.6P37 M49 V52 Q53 F56 Y64 V66 Y75 H77 C78 D82 R83 V84P37-F80 HydrophobicContact CB-CZ 4.11Å; P37-F80 HydrophobicContact CG-CE2 4.03Å; P37-F80 HydrophobicContact CG-CZ 4.02Å; M49-F80 HydrophobicContact CE-CE2 4Å; M49-F80 HydrophobicContact CE-CZ 4.39Å; M49-F80 HydrophobicContact SD-CD2 4.42Å; M49-F80 HydrophobicContact SD-CE1 4.2Å; M49-F80 HydrophobicContact SD-CE2 3.5Å; M49-F80 WeakPolarHBondContact SD-CE2 3.41Å; M49-F80 HydrophobicContact SD-CZ 3.37Å; M49-F80 WeakPolarHBondContact SD-CZ 3.13Å; V52-F80 HydrophobicContact CG1-CE1 3.97Å; V52-F80 HydrophobicContact CG1-CZ 4.02Å; Q53-F80 HydrophobicContact CG-CD1 4.43Å; Q53-F80 HydrophobicContact CG-CE1 4.07Å; F56-F80 HydrophobicContact CD2-CD1 4.38Å; F56-F80 HydrophobicContact CD2-CE1 4.06Å; F56-F80 HydrophobicContact CE2-CE1 4.22Å; Y64-F80 HydrophobicContact CE2-CB 3.94Å; Y64-F80 AromaticContact CE2-CD1 3.75Å; Y64-F80 HydrophobicContact CE2-CD1 3.75Å; Y64-F80 HydrophobicContact CE2-CG 4.26Å; Y64-F80 WeakPolarHBondContact OH-CA 3.41Å; V66-F80 HydrophobicContact CB-CD2 4.42Å; V66-F80 HydrophobicContact CG1-CD2 4.45Å; V66-F80 HydrophobicContact CG1-CE2 4.42Å; V66-F80 HydrophobicContact CG2-CB 4.16Å; V66-F80 HydrophobicContact CG2-CD1 3.96Å; V66-F80 HydrophobicContact CG2-CD2 4.09Å; V66-F80 HydrophobicContact CG2-CE1 4.37Å; V66-F80 HydrophobicContact CG2-CE2 4.48Å; V66-F80 HydrophobicContact CG2-CG 3.8Å; Y75-F80 HydrophobicContact CD2-CD2 4.39Å; Y75-F80 HydrophobicContact CD2-CE2 4.39Å; Y75-F80 HydrophobicContact CE1-CE2 4.4Å; Y75-F80 AromaticContact CE2-CD2 3.62Å; Y75-F80 HydrophobicContact CE2-CD2 3.62Å; Y75-F80 AromaticContact CE2-CE2 3.7Å; Y75-F80 HydrophobicContact CE2-CE2 3.7Å; Y75-F80 AromaticContact CZ-CE2 3.69Å; H77-F80 PolarHBondContact O-N 3.08Å; C78-F80 PolarHBondContact O-N 3.14Å; F80-D82 PolarHBondContact O-N 2.98Å; F80-D82 VanDerWaalsContact O-N 3.12Å; F80-R83 PolarHBondContact O-N 3.38Å; F80-V84 HydrophobicContact CB-CG2 3.7Å; F80-V84 HydrophobicContact CD2-CG2 4.08Å; F80-V84 HydrophobicContact CG-CG2 4.37Å
81E94.2Very high93.7Very high73 Ų7358.7 Ų58.734%0.34129%0.289SS..THydrogen-bonded Turntrans53.836.2178.1-61.6150.7-129.900112.2N57 Y64 C78 R83N57-E81 PolarHBondContact ND2-OE1 2.83Å; Y64-E81 PolarHBondContact OH-OE1 3.13Å; C78-E81 PolarHBondContact O-N 3.37Å; E81-R83 PolarHBondContact O-N 2.93Å; E81-R83 IonicContact OE1-NH2 3.36Å; E81-R83 IonicContact OE2-CZ 2.72Å; E81-R83 VanDerWaalsContact OE2-CZ 3.24Å; E81-R83 IonicContact OE2-NH1 3.5Å; E81-R83 PolarHBondContact OE2-NH1 3.24Å; E81-R83 IonicContact OE2-NH2 3.97Å; E81-R83 PolarHBondContact OE2-NH2 3.17Å
82D95.1Very high93.5Very high107 Ų10761.9 Ų61.957%0.57230%0.299SS*.THydrogen-bonded Turntrans60.110-177.9-59.8-65.4000115.4H77 C78 F80 V84H77-D82 VanDerWaalsContact C-OD1 3.24Å; H77-D82 PolarHBondContact O-N 2.85Å; C78-D82 VanDerWaalsContact CA-OD1 3.25Å; C78-D82 WeakPolarHBondContact CA-OD1 3.24Å; C78-D82 PolarHBondContact N-OD1 2.87Å; F80-D82 PolarHBondContact O-N 2.98Å; F80-D82 VanDerWaalsContact O-N 3.12Å; D82-V84 PolarHBondContact O-N 2.72Å
83R96.8Very high93.5Very high49 Ų4959.6 Ų59.619%0.18529%0.29CS..  trans-8258.3172.4-59.4-169.3-65.8-87.35.8111.6Y64 V66 F80 E81Y64-R83 WeakPolarHBondContact O-CD 3.5Å; Y64-R83 PolarHBondContact O-NE 2.91Å; V66-R83 PolarHBondContact N-O 3.2Å; F80-R83 PolarHBondContact O-N 3.38Å; E81-R83 PolarHBondContact O-N 2.93Å; E81-R83 IonicContact OE1-NH2 3.36Å; E81-R83 IonicContact OE2-CZ 2.72Å; E81-R83 VanDerWaalsContact OE2-CZ 3.24Å; E81-R83 IonicContact OE2-NH1 3.5Å; E81-R83 PolarHBondContact OE2-NH1 3.24Å; E81-R83 IonicContact OE2-NH2 3.97Å; E81-R83 PolarHBondContact OE2-NH2 3.17Å
84V97.7Very high94Very high15 Ų1557.5 Ų57.59%0.09128%0.284CS..EExtended strand (participates in β ladder)trans-127.3128-179-172.30000111.5V66 Y75 H77 F80 D82V66-V84 HydrophobicContact CB-CG2 4.48Å; V66-V84 CarbonylContact O-C 3.55Å; V66-V84 VanDerWaalsContact O-CA 3.32Å; V66-V84 WeakPolarHBondContact O-CA 3.34Å; Y75-V84 HydrophobicContact CE2-CG1 4.21Å; Y75-V84 HydrophobicContact CE2-CG2 4.29Å; H77-V84 HydrophobicContact CB-CB 4.1Å; H77-V84 HydrophobicContact CB-CG2 4.13Å; F80-V84 HydrophobicContact CB-CG2 3.7Å; F80-V84 HydrophobicContact CD2-CG2 4.08Å; F80-V84 HydrophobicContact CG-CG2 4.37Å; D82-V84 PolarHBondContact O-N 2.72Å
85S97.8Very high94.2Very high18 Ų1851.3 Ų51.313%0.12626%0.258CS..EExtended strand (participates in β ladder)trans-108.6147.9164.5-68.10000110.9K65 V66 Y67 N68 D106K65-S85 WeakPolarHBondContact CE-OG 3.39Å; K65-S85 PolarHBondContact NZ-OG 2.95Å; V66-S85 PolarHBondContact O-N 3.12Å; Y67-S85 WeakPolarHBondContact CA-O 3.48Å; N68-S85 PolarHBondContact N-O 2.67Å; S85-D106 WeakPolarHBondContact CB-OD2 3.21Å; S85-D106 PolarHBondContact OG-OD2 3.09Å
86E97.7Very high94.3Very high48 Ų4853 Ų5322%0.22427%0.27CS..EExtended strand (participates in β ladder)trans-117123.3176.4-62.3-165.5169.200111.6N68 K74 H77 P88N68-E86 HydrophobicContact CB-CG 4.38Å; K74-E86 WeakPolarHBondContact CE-OE2 3.42Å; K74-E86 IonicContact NZ-OE2 2.7Å; K74-E86 PolarHBondContact NZ-OE2 2.88Å; H77-E86 IonicContact CD2-OE1 2.73Å; H77-E86 IonicContact CE1-OE1 3.45Å; H77-E86 IonicContact NE2-OE1 3.23Å; H77-E86 PolarHBondContact NE2-OE1 3.27Å; E86-P88 VanDerWaalsContact C-CD 3.47Å; E86-P88 WeakPolarHBondContact O-CD 3.46Å
87Y97.8Very high94.3Very high32 Ų3246.9 Ų46.913%0.12524%0.241CC..EExtended strand (participates in β ladder)trans-126.469.4174.8-70.3-84.6000109.2Y67 N68 L69 I99 E102 F103 D106Y67-Y87 HydrophobicContact CD1-CD2 4.01Å; Y67-Y87 AromaticContact CD1-CE2 3.92Å; Y67-Y87 HydrophobicContact CD1-CE2 3.92Å; Y67-Y87 HydrophobicContact CE1-CE2 4.14Å; N68-Y87 PolarHBondContact O-N 2.67Å; L69-Y87 WeakPolarHBondContact CA-O 3.46Å; Y87-I99 HydrophobicContact CD1-CG2 4.3Å; Y87-E102 HydrophobicContact CE1-CB 3.75Å; Y87-E102 PolarHBondContact OH-O 2.86Å; Y87-F103 HydrophobicContact CD1-CB 3.9Å; Y87-F103 HydrophobicContact CD2-CB 4.23Å; Y87-F103 AromaticContact CD2-CD2 3.75Å; Y87-F103 HydrophobicContact CD2-CD2 3.75Å; Y87-F103 HydrophobicContact CD2-CG 4.49Å; Y87-F103 HydrophobicContact CE1-CB 4Å; Y87-F103 HydrophobicContact CE2-CB 4.31Å; Y87-F103 HydrophobicContact CE2-CD2 4.18Å; Y87-F103 HydrophobicContact CG-CB 4.01Å; Y87-F103 HydrophobicContact CG-CD2 4.07Å; Y87-D106 HydrophobicContact CE2-CB 4.41Å; Y87-D106 WeakPolarHBondContact OH-CB 3.2Å; Y87-D106 PolarHBondContact OH-OD2 3.19Å
88P95.8Very high94.2Very high55 Ų5547.4 Ų47.436%0.35725%0.246SC..EExtended strand (participates in β ladder)trans-76.5128.4-165.829.7-34.8000112.8E86E86-P88 VanDerWaalsContact C-CD 3.47Å; E86-P88 WeakPolarHBondContact O-CD 3.46Å
89F94.7Very high94.2Very high12 Ų1245.7 Ų45.75%0.05323%0.232CC..EExtended strand (participates in β ladder)trans-145.9158.9166.564.4-79.8000112L69 S71 C93 P94 P95 R129 M133L69-F89 HydrophobicContact CB-CD1 4.48Å; L69-F89 HydrophobicContact CB-CE1 4.07Å; L69-F89 HydrophobicContact CD1-CE1 4.21Å; L69-F89 HydrophobicContact CD2-CE1 4.29Å; L69-F89 HydrophobicContact CG-CE1 4.42Å; L69-F89 PolarHBondContact O-N 3.46Å; S71-F89 PolarHBondContact OG-O 3.35Å; F89-C93 WeakPolarHBondContact CE2-O 3.29Å; F89-P94 VanDerWaalsContact CD2-C 3.43Å; F89-P94 WeakPolarHBondContact CD2-O 3.19Å; F89-P95 HydrophobicContact CD1-CB 3.88Å; F89-P95 HydrophobicContact CD2-CB 4.1Å; F89-P95 VanDerWaalsContact CD2-N 3.34Å; F89-P95 HydrophobicContact CE1-CB 3.95Å; F89-P95 HydrophobicContact CE1-CG 4.49Å; F89-P95 HydrophobicContact CE2-CB 4.13Å; F89-P95 HydrophobicContact CE2-CG 4.29Å; F89-P95 HydrophobicContact CG-CB 3.94Å; F89-P95 HydrophobicContact CZ-CB 4.05Å; F89-P95 HydrophobicContact CZ-CG 4.18Å; F89-R129 HydrophobicContact CD2-CG 3.99Å; F89-R129 HydrophobicContact CE1-CB 4.2Å; F89-R129 HydrophobicContact CE2-CB 3.71Å; F89-R129 HydrophobicContact CE2-CG 3.47Å; F89-R129 VanDerWaalsContact CE2-CG 3.47Å; F89-R129 HydrophobicContact CZ-CB 3.5Å; F89-R129 HydrophobicContact CZ-CG 3.83Å; F89-R129 VanDerWaalsContact O-CD 3.25Å; F89-R129 WeakPolarHBondContact O-CD 3.24Å; F89-R129 PolarHBondContact O-NH1 2.98Å; F89-M133 HydrophobicContact CE1-CG 3.74Å; F89-M133 HydrophobicContact CE1-SD 3.58Å; F89-M133 VanDerWaalsContact CE1-SD 3.58Å; F89-M133 HydrophobicContact CZ-CG 3.93Å; F89-M133 HydrophobicContact CZ-SD 3.84Å
90D91.9Very high94.4Very high94 Ų9441.1 Ų41.150%0.50322%0.215SC..  trans-70.3145.7-165-82.7-10.7000115S71 H92 C93S71-D90 VanDerWaalsContact CB-OD1 3.31Å; S71-D90 WeakPolarHBondContact CB-OD1 3.24Å; S71-D90 PolarHBondContact OG-OD1 2.96Å; D90-H92 PolarHBondContact O-N 3.24Å; D90-H92 VanDerWaalsContact O-N 3.13Å; D90-C93 HydrophobicContact CB-CB 4.1Å; D90-C93 WeakPolarHBondContact O-CB 2.94Å; D90-C93 PolarHBondContact O-N 2.99Å
91D88.2Confident94.4Very high49 Ų4941.9 Ų41.926%0.26222%0.22SC..THydrogen-bonded Turntrans-62.6116-179-153.136.8000109.9K124 R129D91-K124 VanDerWaalsContact OD2-CD 3.26Å; D91-K124 WeakPolarHBondContact OD2-CD 3.44Å; D91-K124 IonicContact OD2-NZ 2.62Å; D91-K124 PolarHBondContact OD2-NZ 2.85Å; D91-R129 IonicContact OD1-CZ 2.73Å; D91-R129 VanDerWaalsContact OD1-CZ 3.26Å; D91-R129 IonicContact OD1-NE 3.35Å; D91-R129 PolarHBondContact OD1-NE 2.98Å; D91-R129 VanDerWaalsContact OD1-NE 3.13Å; D91-R129 IonicContact OD1-NH2 2.85Å; D91-R129 PolarHBondContact OD1-NH2 3.36Å
92H87.6Confident94.4Very high114 Ų11442.7 Ų42.753%0.52822%0.224SC..THydrogen-bonded Turntrans85.7-1.8-174.5-45.482.4000116.6D90 I167D90-H92 PolarHBondContact O-N 3.24Å; D90-H92 VanDerWaalsContact O-N 3.13Å; H92-I167 HydrophobicContact CB-CD1 3.84Å
93C91.5Very high94.6Very high23 Ų2337.6 Ų37.616%0.15520%0.197CC..SBendtrans-89.1160.8169.9-60.80000111.5F89 D90 Q170 Q258F89-C93 WeakPolarHBondContact CE2-O 3.29Å; D90-C93 HydrophobicContact CB-CB 4.1Å; D90-C93 WeakPolarHBondContact O-CB 2.94Å; D90-C93 PolarHBondContact O-N 2.99Å; C93-Q170 PolarHBondContact O-NE2 3.41Å; C93-Q258 PolarHBondContact SG-NE2 3.03Å
94P95.5Very high94.6Very high14 Ų1435.3 Ų35.39%0.09119%0.188CC..PPolyproline II helixtrans-71.6163.6157.133-33.8000111.4F89 Y173 C274F89-P94 VanDerWaalsContact CD2-C 3.43Å; F89-P94 WeakPolarHBondContact CD2-O 3.19Å; P94-Y173 HydrophobicContact CB-CD1 3.76Å; P94-Y173 HydrophobicContact CB-CD2 3.66Å; P94-Y173 HydrophobicContact CB-CE1 4.2Å; P94-Y173 HydrophobicContact CB-CE2 4.09Å; P94-Y173 HydrophobicContact CB-CG 3.46Å; P94-Y173 VanDerWaalsContact CB-CG 3.46Å; P94-Y173 HydrophobicContact CG-CD1 4.3Å; P94-Y173 HydrophobicContact CG-CD2 3.77Å; P94-Y173 HydrophobicContact CG-CE1 4.27Å; P94-Y173 HydrophobicContact CG-CE2 3.72Å; P94-Y173 HydrophobicContact CG-CG 4.05Å; P94-C274 HydrophobicContact CG-CB 3.78Å
95P96.2Very high94.5Very high3 Ų337.5 Ų37.52%0.01920%0.199CC..PPolyproline II helixtrans-73167.6162.235.9-37.3000110.4F89 I99 I100 T132 M133 Y173F89-P95 HydrophobicContact CD1-CB 3.88Å; F89-P95 HydrophobicContact CD2-CB 4.1Å; F89-P95 VanDerWaalsContact CD2-N 3.34Å; F89-P95 HydrophobicContact CE1-CB 3.95Å; F89-P95 HydrophobicContact CE1-CG 4.49Å; F89-P95 HydrophobicContact CE2-CB 4.13Å; F89-P95 HydrophobicContact CE2-CG 4.29Å; F89-P95 HydrophobicContact CG-CB 3.94Å; F89-P95 HydrophobicContact CZ-CB 4.05Å; F89-P95 HydrophobicContact CZ-CG 4.18Å; P95-I99 HydrophobicContact CB-CB 4.26Å; P95-I99 HydrophobicContact CB-CG2 3.83Å; P95-I100 HydrophobicContact CB-CG1 4.17Å; P95-I100 HydrophobicContact CG-CD1 3.82Å; P95-I100 HydrophobicContact CG-CG1 3.48Å; P95-I100 VanDerWaalsContact CG-CG1 3.48Å; P95-T132 HydrophobicContact CG-CG2 4.26Å; P95-M133 HydrophobicContact CB-SD 3.9Å; P95-M133 HydrophobicContact CG-SD 3.68Å; P95-Y173 WeakPolarHBondContact O-CD1 3.49Å; P95-Y173 WeakPolarHBondContact O-CE1 3.48Å
96T94.3Very high94.5Very high50 Ų5037.7 Ų37.731%0.30720%0.199SC..PPolyproline II helixtrans-71.6153.7162.855.90000110.2N98 I99 I100 D256T96-N98 PolarHBondContact O-N 2.63Å; T96-I99 PolarHBondContact O-N 2.97Å; T96-I99 VanDerWaalsContact O-N 3.09Å; T96-I99 WeakPolarHBondContact OG1-CB 3.45Å; T96-I99 WeakPolarHBondContact OG1-CD1 3.36Å; T96-I99 VanDerWaalsContact OG1-CG1 3.23Å; T96-I99 WeakPolarHBondContact OG1-CG1 3.38Å; T96-I99 PolarHBondContact OG1-N 3.29Å; T96-I100 PolarHBondContact O-N 3.04Å; T96-D256 VanDerWaalsContact CA-OD2 3.22Å; T96-D256 WeakPolarHBondContact CA-OD2 3.46Å; T96-D256 WeakPolarHBondContact CB-OD2 3.17Å; T96-D256 HydrophobicContact CG2-CB 4Å; T96-D256 WeakPolarHBondContact CG2-OD2 3.36Å
97L91.9Very high94.5Very high0 Ų035.4 Ų35.40%019%0.188CC..Hα-helixtrans-60.7-35.6-179.3-64.4-178.3000112.1I99 I100 S101 Y173 Y176 L180 P190 D256 H276 F279L97-I99 PolarHBondContact O-N 2.8Å; L97-I100 HydrophobicContact CD2-CD1 3.94Å; L97-I100 WeakPolarHBondContact O-CB 3.29Å; L97-I100 PolarHBondContact O-N 3.17Å; L97-I100 VanDerWaalsContact O-N 3.16Å; L97-S101 PolarHBondContact O-N 2.86Å; L97-S101 PolarHBondContact O-OG 3.14Å; L97-Y173 HydrophobicContact CD2-CD1 3.66Å; L97-Y173 HydrophobicContact CD2-CE1 4.03Å; L97-Y173 HydrophobicContact CD2-CG 4.45Å; L97-Y173 HydrophobicContact CG-CD1 4.31Å; L97-Y173 HydrophobicContact CG-CE1 4.18Å; L97-Y176 HydrophobicContact CD2-CD2 4.4Å; L97-L180 HydrophobicContact CD1-CD1 4.13Å; L97-P190 HydrophobicContact CB-CG 4.26Å; L97-P190 HydrophobicContact CD1-CB 4.32Å; L97-P190 HydrophobicContact CD1-CG 4.1Å; L97-D256 PolarHBondContact N-OD2 3.19Å; L97-H276 HydrophobicContact CD1-CB 3.91Å; L97-F279 HydrophobicContact CD1-CE2 3.76Å
98N92.1Very high94.5Very high75 Ų7536 Ų3640%0.40119%0.192SC..Hα-helixtrans-59.9-43174.4-169.586.6000112.7T96 I100 S101 E102T96-N98 PolarHBondContact O-N 2.63Å; N98-I100 VanDerWaalsContact C-N 3.25Å; N98-I100 PolarHBondContact O-N 2.9Å; N98-S101 PolarHBondContact O-N 2.04Å; N98-E102 PolarHBondContact ND2-OE1 2.81Å; N98-E102 PolarHBondContact ND2-OE2 3.49Å; N98-E102 VanDerWaalsContact ND2-OE2 3.13Å; N98-E102 WeakPolarHBondContact O-CG 3.46Å; N98-E102 PolarHBondContact O-N 2.82Å
99I94.9Very high94.5Very high33 Ų3339.8 Ų39.817%0.16921%0.207CC..Hα-helixtrans-62.4-32.4176.6-77.1171.9000111.5Y87 P95 T96 L97 F103 M133Y87-I99 HydrophobicContact CD1-CG2 4.3Å; P95-I99 HydrophobicContact CB-CB 4.26Å; P95-I99 HydrophobicContact CB-CG2 3.83Å; T96-I99 PolarHBondContact O-N 2.97Å; T96-I99 VanDerWaalsContact O-N 3.09Å; T96-I99 WeakPolarHBondContact OG1-CB 3.45Å; T96-I99 WeakPolarHBondContact OG1-CD1 3.36Å; T96-I99 VanDerWaalsContact OG1-CG1 3.23Å; T96-I99 WeakPolarHBondContact OG1-CG1 3.38Å; T96-I99 PolarHBondContact OG1-N 3.29Å; L97-I99 PolarHBondContact O-N 2.8Å; I99-F103 WeakPolarHBondContact O-CB 3.44Å; I99-F103 PolarHBondContact O-N 3.14Å; I99-M133 HydrophobicContact CG2-CE 4.08Å
100I96.5Very high94.7Very high0 Ų040.8 Ų40.80%021%0.21CC..Hα-helixtrans-67.9-47.8175.4-48.1176000110.6P95 T96 L97 N98 F103 C104 C136 F177P95-I100 HydrophobicContact CB-CG1 4.17Å; P95-I100 HydrophobicContact CG-CD1 3.82Å; P95-I100 HydrophobicContact CG-CG1 3.48Å; P95-I100 VanDerWaalsContact CG-CG1 3.48Å; T96-I100 PolarHBondContact O-N 3.04Å; L97-I100 HydrophobicContact CD2-CD1 3.94Å; L97-I100 WeakPolarHBondContact O-CB 3.29Å; L97-I100 PolarHBondContact O-N 3.17Å; L97-I100 VanDerWaalsContact O-N 3.16Å; N98-I100 VanDerWaalsContact C-N 3.25Å; N98-I100 PolarHBondContact O-N 2.9Å; I100-F103 PolarHBondContact O-N 2.93Å; I100-C104 PolarHBondContact O-N 3.18Å; I100-C104 PolarHBondContact O-SG 2.83Å; I100-C136 HydrophobicContact CG2-CB 3.34Å; I100-F177 HydrophobicContact CB-CD2 3.78Å; I100-F177 HydrophobicContact CB-CE2 3.78Å; I100-F177 HydrophobicContact CD1-CB 4.23Å; I100-F177 HydrophobicContact CD1-CD2 4.25Å; I100-F177 HydrophobicContact CD1-CG 4.43Å; I100-F177 HydrophobicContact CG2-CD1 4.1Å; I100-F177 HydrophobicContact CG2-CD2 3.43Å; I100-F177 VanDerWaalsContact CG2-CD2 3.43Å; I100-F177 HydrophobicContact CG2-CE1 4.02Å; I100-F177 HydrophobicContact CG2-CE2 3.33Å; I100-F177 HydrophobicContact CG2-CG 3.8Å; I100-F177 HydrophobicContact CG2-CZ 3.64Å
101S93.8Very high94.9Very high16 Ų1636.7 Ų36.711%0.11219%0.188CC..Hα-helixtrans-63-47-179.4-58.60000112.4L97 N98 F103 C104 N105L97-S101 PolarHBondContact O-N 2.86Å; L97-S101 PolarHBondContact O-OG 3.14Å; N98-S101 PolarHBondContact O-N 2.04Å; S101-F103 VanDerWaalsContact C-N 3.32Å; S101-F103 PolarHBondContact O-N 3.41Å; S101-C104 PolarHBondContact O-N 3.46Å; S101-N105 PolarHBondContact O-N 3.21Å; S101-N105 PolarHBondContact O-OD1 2.85Å
102E95.4Very high95.4Very high90 Ų9040 Ų4042%0.42121%0.206SC..Hα-helixtrans-61.6-39.1177.9-68.7170.8159.300112.3Y87 N98 D106Y87-E102 HydrophobicContact CE1-CB 3.75Å; Y87-E102 PolarHBondContact OH-O 2.86Å; N98-E102 PolarHBondContact ND2-OE1 2.81Å; N98-E102 PolarHBondContact ND2-OE2 3.49Å; N98-E102 VanDerWaalsContact ND2-OE2 3.13Å; N98-E102 WeakPolarHBondContact O-CG 3.46Å; N98-E102 PolarHBondContact O-N 2.82Å; E102-D106 PolarHBondContact O-N 2.84Å; E102-D106 VanDerWaalsContact O-N 3.12Å
103F98Very high95.8Very high0 Ų040.8 Ų40.80%021%0.21CC..Hα-helixtrans-67.1-42.1176.6166.7-91.5000112.8Y67 L69 Y87 I99 I100 S101 D106 M107 V121 M133 W137Y67-F103 AromaticContact CD1-CD2 3.87Å; Y67-F103 HydrophobicContact CD1-CD2 3.87Å; Y67-F103 AromaticContact CD1-CE2 3.79Å; Y67-F103 HydrophobicContact CD1-CE2 3.79Å; Y67-F103 HydrophobicContact CE1-CD2 4.49Å; Y67-F103 HydrophobicContact CG-CE2 4.02Å; L69-F103 HydrophobicContact CD2-CD2 4.43Å; L69-F103 HydrophobicContact CD2-CE2 4.23Å; Y87-F103 HydrophobicContact CD1-CB 3.9Å; Y87-F103 HydrophobicContact CD2-CB 4.23Å; Y87-F103 AromaticContact CD2-CD2 3.75Å; Y87-F103 HydrophobicContact CD2-CD2 3.75Å; Y87-F103 HydrophobicContact CD2-CG 4.49Å; Y87-F103 HydrophobicContact CE1-CB 4Å; Y87-F103 HydrophobicContact CE2-CB 4.31Å; Y87-F103 HydrophobicContact CE2-CD2 4.18Å; Y87-F103 HydrophobicContact CG-CB 4.01Å; Y87-F103 HydrophobicContact CG-CD2 4.07Å; I99-F103 WeakPolarHBondContact O-CB 3.44Å; I99-F103 PolarHBondContact O-N 3.14Å; I100-F103 PolarHBondContact O-N 2.93Å; S101-F103 VanDerWaalsContact C-N 3.32Å; S101-F103 PolarHBondContact O-N 3.41Å; F103-D106 PolarHBondContact O-N 2.97Å; F103-M107 HydrophobicContact CD1-SD 3.95Å; F103-M107 HydrophobicContact CE1-CG 4.3Å; F103-M107 HydrophobicContact CE1-SD 3.17Å; F103-M107 WeakPolarHBondContact CE1-SD 3.26Å; F103-M107 HydrophobicContact CE2-CG 4.41Å; F103-M107 HydrophobicContact CE2-SD 3.96Å; F103-M107 HydrophobicContact CZ-CG 4.2Å; F103-M107 HydrophobicContact CZ-SD 3.19Å; F103-M107 WeakPolarHBondContact CZ-SD 3.39Å; F103-M107 WeakPolarHBondContact O-CG 3.18Å; F103-M107 PolarHBondContact O-N 3.36Å; F103-V121 HydrophobicContact CE2-CG1 3.96Å; F103-V121 HydrophobicContact CE2-CG2 4.19Å; F103-V121 HydrophobicContact CZ-CG1 3.88Å; F103-V121 HydrophobicContact CZ-CG2 3.91Å; F103-M133 HydrophobicContact CB-CE 3.46Å; F103-M133 VanDerWaalsContact CB-CE 3.46Å; F103-M133 HydrophobicContact CD1-CB 4.11Å; F103-M133 HydrophobicContact CD1-CE 3.5Å; F103-M133 VanDerWaalsContact CD1-CE 3.5Å; F103-M133 HydrophobicContact CD2-CE 3.91Å; F103-M133 HydrophobicContact CE1-CB 3.55Å; F103-M133 HydrophobicContact CE1-CE 4.15Å; F103-M133 HydrophobicContact CE2-CB 4.3Å; F103-M133 HydrophobicContact CG-CE 3.35Å; F103-M133 HydrophobicContact CZ-CB 3.64Å; F103-W137 HydrophobicContact CE1-CB 4.49Å
104C97.3Very high96.1Very high0 Ų042.3 Ų42.30%022%0.217CC..Hα-helixtrans-67.4-40.3178.8-65.10000111.3I100 S101 M107 E108 W137 Y140 F177I100-C104 PolarHBondContact O-N 3.18Å; I100-C104 PolarHBondContact O-SG 2.83Å; S101-C104 PolarHBondContact O-N 3.46Å; C104-M107 PolarHBondContact O-N 3.07Å; C104-E108 PolarHBondContact O-N 3.26Å; C104-W137 HydrophobicContact CB-CE3 4.37Å; C104-W137 WeakPolarHBondContact O-CZ3 3.42Å; C104-Y140 HydrophobicContact CB-CD1 3.84Å; C104-Y140 HydrophobicContact CB-CD2 3.7Å; C104-Y140 HydrophobicContact CB-CE1 4.09Å; C104-Y140 HydrophobicContact CB-CE2 3.96Å; C104-Y140 HydrophobicContact CB-CG 3.64Å; C104-F177 HydrophobicContact CB-CZ 4.37Å
105N95.5Very high96Very high61 Ų6146.2 Ų46.233%0.32624%0.242SC..Hα-helixtrans-62.6-43.1175.6-65.5-8.6000111.8S101 E108 M109 Y140S101-N105 PolarHBondContact O-N 3.21Å; S101-N105 PolarHBondContact O-OD1 2.85Å; N105-E108 PolarHBondContact O-N 3.42Å; N105-M109 WeakPolarHBondContact O-CB 2.73Å; N105-M109 VanDerWaalsContact O-CG 3.27Å; N105-M109 WeakPolarHBondContact O-CG 3.45Å; N105-M109 PolarHBondContact O-N 3.23Å; N105-Y140 PolarHBondContact OD1-OH 3.07Å
106D97.8Very high95.9Very high23 Ų2352.3 Ų52.312%0.12327%0.27CS..Hα-helixtrans-61.8-47.1174.9178.7-27.9000111.4K65 Y67 S85 Y87 E102 F103 E108 M109 W110K65-D106 WeakPolarHBondContact CE-OD1 3.24Å; K65-D106 IonicContact NZ-OD1 3.59Å; K65-D106 PolarHBondContact NZ-OD1 2.8Å; K65-D106 IonicContact NZ-OD2 3.67Å; K65-D106 PolarHBondContact NZ-OD2 2.16Å; Y67-D106 HydrophobicContact CE1-CB 4.19Å; Y67-D106 WeakPolarHBondContact CE1-OD1 3.36Å; Y67-D106 PolarHBondContact OH-OD1 2.87Å; S85-D106 WeakPolarHBondContact CB-OD2 3.21Å; S85-D106 PolarHBondContact OG-OD2 3.09Å; Y87-D106 HydrophobicContact CE2-CB 4.41Å; Y87-D106 WeakPolarHBondContact OH-CB 3.2Å; Y87-D106 PolarHBondContact OH-OD2 3.19Å; E102-D106 PolarHBondContact O-N 2.84Å; E102-D106 VanDerWaalsContact O-N 3.12Å; F103-D106 PolarHBondContact O-N 2.97Å; D106-E108 VanDerWaalsContact C-N 3.34Å; D106-E108 PolarHBondContact O-N 2.87Å; D106-M109 PolarHBondContact O-N 2.79Å; D106-W110 PolarHBondContact O-N 3.11Å
107M97.7Very high96.1Very high0 Ų050.3 Ų50.30%026%0.257CS..Hα-helixtrans-57.8-43.7177.5-77.7-177.777.400112.7V31 Y67 F103 C104 W110 L111 V119 V121 L134 W137V31-M107 HydrophobicContact CG1-CE 4.28Å; V31-M107 HydrophobicContact CG2-CE 4.48Å; Y67-M107 HydrophobicContact CE1-CG 4.07Å; Y67-M107 HydrophobicContact CE2-CG 4.3Å; F103-M107 HydrophobicContact CD1-SD 3.95Å; F103-M107 HydrophobicContact CE1-CG 4.3Å; F103-M107 HydrophobicContact CE1-SD 3.17Å; F103-M107 WeakPolarHBondContact CE1-SD 3.26Å; F103-M107 HydrophobicContact CE2-CG 4.41Å; F103-M107 HydrophobicContact CE2-SD 3.96Å; F103-M107 HydrophobicContact CZ-CG 4.2Å; F103-M107 HydrophobicContact CZ-SD 3.19Å; F103-M107 WeakPolarHBondContact CZ-SD 3.39Å; F103-M107 WeakPolarHBondContact O-CG 3.18Å; F103-M107 PolarHBondContact O-N 3.36Å; C104-M107 PolarHBondContact O-N 3.07Å; M107-W110 PolarHBondContact O-N 3.13Å; M107-L111 VanDerWaalsContact O-CB 3.3Å; M107-L111 WeakPolarHBondContact O-CB 3.33Å; M107-L111 WeakPolarHBondContact O-CD1 3.25Å; M107-L111 WeakPolarHBondContact O-CG 3.29Å; M107-L111 PolarHBondContact O-N 3.3Å; M107-V119 HydrophobicContact CE-CB 4.4Å; M107-V119 HydrophobicContact CE-CG2 3.51Å; M107-V121 HydrophobicContact CE-CG2 4.37Å; M107-L134 HydrophobicContact CE-CD2 3.9Å; M107-L134 HydrophobicContact SD-CD2 4.45Å; M107-W137 HydrophobicContact CB-CD2 4.17Å; M107-W137 HydrophobicContact CB-CE3 3.6Å; M107-W137 HydrophobicContact CB-CH2 4.03Å; M107-W137 HydrophobicContact CB-CZ3 3.52Å; M107-W137 HydrophobicContact CE-CB 4.17Å; M107-W137 HydrophobicContact CE-CD2 3.5Å; M107-W137 VanDerWaalsContact CE-CD2 3.5Å; M107-W137 HydrophobicContact CE-CE3 4.13Å; M107-W137 HydrophobicContact CE-CG 3.45Å; M107-W137 VanDerWaalsContact CE-CG 3.45Å; M107-W137 HydrophobicContact CG-CE3 4.37Å; M107-W137 HydrophobicContact SD-CB 4.04Å; M107-W137 HydrophobicContact SD-CD2 3.78Å; M107-W137 HydrophobicContact SD-CE3 3.89Å; M107-W137 HydrophobicContact SD-CG 3.82Å
108E97.2Very high96.3Very high44 Ų4450.5 Ų50.521%0.20626%0.258CS..Hα-helixtrans-63.8-52176.1-177.3150.8-84.200111.1C104 N105 D106 W110 L111 D112 W137 Y140 K185C104-E108 PolarHBondContact O-N 3.26Å; N105-E108 PolarHBondContact O-N 3.42Å; D106-E108 VanDerWaalsContact C-N 3.34Å; D106-E108 PolarHBondContact O-N 2.87Å; E108-W110 PolarHBondContact O-N 2.76Å; E108-W110 VanDerWaalsContact O-N 3.11Å; E108-L111 PolarHBondContact O-N 3.18Å; E108-L111 VanDerWaalsContact O-N 3.1Å; E108-D112 WeakPolarHBondContact CG-OD2 3.26Å; E108-D112 WeakPolarHBondContact O-CB 3.49Å; E108-D112 PolarHBondContact O-N 2.9Å; E108-W137 HydrophobicContact CB-CH2 4.06Å; E108-W137 HydrophobicContact CB-CZ3 4Å; E108-Y140 HydrophobicContact CB-CE1 3.95Å; E108-Y140 VanDerWaalsContact CD-CE1 3.47Å; E108-Y140 HydrophobicContact CG-CE1 4.36Å; E108-Y140 WeakPolarHBondContact OE1-CE1 3.32Å; E108-Y140 VanDerWaalsContact OE2-CE1 3.32Å; E108-Y140 WeakPolarHBondContact OE2-CE1 3.35Å; E108-Y140 PolarHBondContact OE2-OH 2.86Å; E108-Y140 VanDerWaalsContact OE2-OH 3.06Å; E108-K185 IonicContact OE1-NZ 2.94Å; E108-K185 PolarHBondContact OE1-NZ 2.91Å; E108-K185 IonicContact OE2-NZ 3.5Å; E108-K185 PolarHBondContact OE2-NZ 3.34Å
109M97.2Very high96.6Very high135 Ų13546.9 Ų46.967%0.66524%0.239SC*.Hα-helixtrans-55.5-32.8177.6-74.7-178.17100113.5N105 D106 Q113N105-M109 WeakPolarHBondContact O-CB 2.73Å; N105-M109 VanDerWaalsContact O-CG 3.27Å; N105-M109 WeakPolarHBondContact O-CG 3.45Å; N105-M109 PolarHBondContact O-N 3.23Å; D106-M109 PolarHBondContact O-N 2.79Å; M109-Q113 VanDerWaalsContact O-CG 3.29Å; M109-Q113 WeakPolarHBondContact O-CG 3.41Å; M109-Q113 PolarHBondContact O-NE2 3.12Å
110W98.3Very high96.8Very high32 Ų3245.3 Ų45.312%0.12123%0.231CC..Hα-helixtrans-81.7-39.7175.6172.2-98000113.4K65 D106 M107 E108 N117 V118 V119K65-W110 HydrophobicContact CB-CD2 3.73Å; K65-W110 VanDerWaalsContact CB-CE2 3.46Å; K65-W110 HydrophobicContact CB-CE3 4.4Å; K65-W110 HydrophobicContact CB-CG 3.98Å; K65-W110 HydrophobicContact CB-CZ2 3.94Å; K65-W110 HydrophobicContact CD-CB 4.16Å; K65-W110 HydrophobicContact CD-CD2 3.86Å; K65-W110 HydrophobicContact CD-CE3 4.09Å; K65-W110 HydrophobicContact CD-CG 3.88Å; K65-W110 HydrophobicContact CG-CD2 4.43Å; D106-W110 PolarHBondContact O-N 3.11Å; M107-W110 PolarHBondContact O-N 3.13Å; E108-W110 PolarHBondContact O-N 2.76Å; E108-W110 VanDerWaalsContact O-N 3.11Å; W110-N117 HydrophobicContact CZ2-CB 4.29Å; W110-N117 PolarHBondContact O-ND2 2.63Å; W110-V118 PolarHBondContact NE1-O 3.31Å; W110-V119 HydrophobicContact CG-CG1 4.36Å
111L97.2Very high96.9Very high8 Ų845.3 Ų45.34%0.04223%0.231CC..Hα-helixtrans-74.6-26.7-177.6-71.2169.9000112.7R30 M107 E108 N117 V119 W137R30-L111 HydrophobicContact CB-CD2 4.25Å; R30-L111 PolarHBondContact NH1-O 2.84Å; R30-L111 PolarHBondContact NH2-O 3.25Å; M107-L111 VanDerWaalsContact O-CB 3.3Å; M107-L111 WeakPolarHBondContact O-CB 3.33Å; M107-L111 WeakPolarHBondContact O-CD1 3.25Å; M107-L111 WeakPolarHBondContact O-CG 3.29Å; M107-L111 PolarHBondContact O-N 3.3Å; E108-L111 PolarHBondContact O-N 3.18Å; E108-L111 VanDerWaalsContact O-N 3.1Å; L111-N117 WeakPolarHBondContact CD2-O 3.37Å; L111-V119 HydrophobicContact CD1-CG1 4.32Å; L111-V119 HydrophobicContact CD1-CG2 4.1Å; L111-V119 HydrophobicContact CD2-CG1 3.92Å; L111-V119 HydrophobicContact CD2-CG2 4.28Å; L111-V119 HydrophobicContact CG-CG1 3.96Å; L111-W137 HydrophobicContact CD1-CH2 3.9Å; L111-W137 HydrophobicContact CD1-CZ2 3.4Å
112D96.9Very high97.1Very high120 Ų12044.6 Ų44.664%0.64223%0.226SC*.THydrogen-bonded Turntrans-81-16.9178.9-69.5-6000113E108 N114E108-D112 WeakPolarHBondContact CG-OD2 3.26Å; E108-D112 WeakPolarHBondContact O-CB 3.49Å; E108-D112 PolarHBondContact O-N 2.9Å; D112-N114 VanDerWaalsContact C-N 3.32Å; D112-N114 PolarHBondContact O-N 3.06Å
113Q97.7Very high97Very high129 Ų12940.4 Ų40.460%0.60321%0.207SC*.THydrogen-bonded Turntrans-65.6-29.9178-78.8168.440.400113.9M109M109-Q113 VanDerWaalsContact O-CG 3.29Å; M109-Q113 WeakPolarHBondContact O-CG 3.41Å; M109-Q113 PolarHBondContact O-NE2 3.12Å
114N97.3Very high96.6Very high56 Ų5643.6 Ų43.630%0.29922%0.22SC..  trans-161.9135.8179.7-171.2-57.7000109.9R30 H63 D112 E116 N117R30-N114 PolarHBondContact NH2-O 2.72Å; H63-N114 PolarHBondContact CE1-ND2 3.42Å; D112-N114 VanDerWaalsContact C-N 3.32Å; D112-N114 PolarHBondContact O-N 3.06Å; N114-E116 VanDerWaalsContact C-N 3.26Å; N114-E116 PolarHBondContact O-N 3.14Å; N114-E116 WeakPolarHBondContact OD1-CB 3.43Å; N114-E116 PolarHBondContact OD1-N 2.73Å; N114-N117 HydrophobicContact CB-CB 4.47Å; N114-N117 WeakPolarHBondContact O-CB 3.42Å; N114-N117 PolarHBondContact O-N 3.06Å
115P93.8Very high96.2Very high95 Ų9545.5 Ų45.562%0.61724%0.236SC*.THydrogen-bonded Turntrans-60.3-29.6178.524.8-35.5000114.5R30 N117R30-P115 PolarHBondContact NE-O 3.47Å; R30-P115 PolarHBondContact NH2-O 2.89Å; P115-N117 VanDerWaalsContact C-N 3.28Å; P115-N117 PolarHBondContact O-N 2.81Å
116E93.6Very high96.1Very high132 Ų13242.6 Ų42.662%0.61722%0.221SC*.THydrogen-bonded Turntrans-76-14.9177.3-59.4-57.9122.500112.7H63 N114 V118H63-E116 HydrophobicContact CB-CB 4.43Å; N114-E116 VanDerWaalsContact C-N 3.26Å; N114-E116 PolarHBondContact O-N 3.14Å; N114-E116 WeakPolarHBondContact OD1-CB 3.43Å; N114-E116 PolarHBondContact OD1-N 2.73Å; E116-V118 PolarHBondContact O-N 3.13Å
117N98.1Very high95.8Very high7 Ų744.3 Ų44.34%0.03723%0.227CC..  trans-61.1135.9-178.2-80.20.9000111.2R30 H63 W110 L111 N114 P115R30-N117 VanDerWaalsContact CZ-O 3.26Å; R30-N117 PolarHBondContact NE-O 2.8Å; R30-N117 PolarHBondContact NH2-O 3.36Å; H63-N117 PolarHBondContact ND1-OD1 2.73Å; H63-N117 CarbonylContact O-C 3.56Å; H63-N117 WeakPolarHBondContact O-CA 3.49Å; W110-N117 HydrophobicContact CZ2-CB 4.29Å; W110-N117 PolarHBondContact O-ND2 2.63Å; L111-N117 WeakPolarHBondContact CD2-O 3.37Å; N114-N117 HydrophobicContact CB-CB 4.47Å; N114-N117 WeakPolarHBondContact O-CB 3.42Å; N114-N117 PolarHBondContact O-N 3.06Å; P115-N117 VanDerWaalsContact C-N 3.28Å; P115-N117 PolarHBondContact O-N 2.81Å
118V96.6Very high95.7Very high4 Ų445 Ų452%0.02423%0.234CC..EExtended strand (participates in β ladder)trans-124.5160.1174.4-53.90000111.7R30 I32 H60 H63 K65 W110 E116R30-V118 HydrophobicContact CB-CG1 4.41Å; R30-V118 VanDerWaalsContact O-CA 3.3Å; R30-V118 WeakPolarHBondContact O-CA 3.43Å; R30-V118 WeakPolarHBondContact O-CB 3.4Å; I32-V118 HydrophobicContact CD1-CG2 4.42Å; H60-V118 HydrophobicContact CB-CG2 3.9Å; H60-V118 WeakPolarHBondContact ND1-CG1 3.45Å; H60-V118 WeakPolarHBondContact ND1-CG2 3.44Å; H63-V118 PolarHBondContact O-N 3.34Å; K65-V118 PolarHBondContact N-O 2.75Å; K65-V118 VanDerWaalsContact N-O 3.12Å; W110-V118 PolarHBondContact NE1-O 3.31Å; E116-V118 PolarHBondContact O-N 3.13Å
119V98.6Very high95.7Very high0 Ų043 Ų430%023%0.225CC..EExtended strand (participates in β ladder)trans-126.9135.2-178.9-67.50000111.6R30 V31 I32 K65 Y67 M107 W110 L111R30-V119 PolarHBondContact O-N 3.38Å; V31-V119 HydrophobicContact CB-CG2 4.29Å; V31-V119 HydrophobicContact CG1-CG2 4.27Å; V31-V119 HydrophobicContact CG2-CG2 3.93Å; I32-V119 PolarHBondContact N-O 2.96Å; K65-V119 WeakPolarHBondContact O-CA 3.29Å; Y67-V119 HydrophobicContact CD2-CB 4.29Å; Y67-V119 HydrophobicContact CE2-CB 3.83Å; Y67-V119 HydrophobicContact CE2-CG1 3.65Å; M107-V119 HydrophobicContact CE-CB 4.4Å; M107-V119 HydrophobicContact CE-CG2 3.51Å; W110-V119 HydrophobicContact CG-CG1 4.36Å; L111-V119 HydrophobicContact CD1-CG1 4.32Å; L111-V119 HydrophobicContact CD1-CG2 4.1Å; L111-V119 HydrophobicContact CD2-CG1 3.92Å; L111-V119 HydrophobicContact CD2-CG2 4.28Å; L111-V119 HydrophobicContact CG-CG1 3.96Å
120A98.3Very high95.7Very high0 Ų036.6 Ų36.60%019%0.193CC..EExtended strand (participates in β ladder)trans-119.697.7-177.300000111.7I32 M34 F56 K65 V66 Y67I32-A120 HydrophobicContact CB-CB 4.32Å; I32-A120 HydrophobicContact CG2-CB 4.44Å; M34-A120 HydrophobicContact CE-CB 3.97Å; F56-A120 HydrophobicContact CE1-CB 3.83Å; F56-A120 HydrophobicContact CE2-CB 4.24Å; F56-A120 HydrophobicContact CZ-CB 3.33Å; K65-A120 PolarHBondContact O-N 3.12Å; V66-A120 WeakPolarHBondContact CA-O 3.29Å; V66-A120 HydrophobicContact CG2-CB 4.45Å; Y67-A120 PolarHBondContact N-O 3.48Å
121V98.6Very high95.7Very high0 Ų035.1 Ų35.10%019%0.188CC..EExtended strand (participates in β ladder)trans-94.8127.8-175.2-170.60000109.9I32 A33 M34 Y67 L69 F103 M107 T130 L134I32-V121 PolarHBondContact O-N 3.42Å; A33-V121 WeakPolarHBondContact CA-O 3.42Å; M34-V121 PolarHBondContact N-O 2.94Å; M34-V121 VanDerWaalsContact N-O 3.11Å; Y67-V121 HydrophobicContact CD2-CG2 4.21Å; Y67-V121 HydrophobicContact CG-CG2 4.37Å; L69-V121 HydrophobicContact CD1-CG1 3.74Å; L69-V121 HydrophobicContact CD2-CG1 4.38Å; L69-V121 HydrophobicContact CG-CG1 4.08Å; F103-V121 HydrophobicContact CE2-CG1 3.96Å; F103-V121 HydrophobicContact CE2-CG2 4.19Å; F103-V121 HydrophobicContact CZ-CG1 3.88Å; F103-V121 HydrophobicContact CZ-CG2 3.91Å; M107-V121 HydrophobicContact CE-CG2 4.37Å; V121-T130 HydrophobicContact CB-CG2 4.25Å; V121-T130 HydrophobicContact CG1-CG2 4.09Å; V121-T130 WeakPolarHBondContact O-CG2 3.43Å; V121-L134 HydrophobicContact CB-CD1 4.32Å; V121-L134 HydrophobicContact CB-CD2 4.19Å; V121-L134 HydrophobicContact CB-CG 4.29Å; V121-L134 HydrophobicContact CG1-CG 4.48Å; V121-L134 HydrophobicContact CG2-CD2 3.74Å; V121-L134 HydrophobicContact CG2-CG 4.39Å
122H97.5Very high95.8Very high0 Ų034.7 Ų34.70%019%0.186CC..EExtended strand (participates in β ladder)trans-138.4155.8-177.48686.6000113.5M34 F36 Y67 N68 L69 Y75M34-H122 HydrophobicContact CE-CB 4.05Å; M34-H122 HydrophobicContact CG-CB 3.55Å; M34-H122 WeakPolarHBondContact O-CA 3.39Å; M34-H122 VanDerWaalsContact O-CB 3.29Å; M34-H122 WeakPolarHBondContact O-CB 3.38Å; F36-H122 AromaticContact CD2-CE1 3.47Å; F36-H122 VanDerWaalsContact CD2-CE1 3.47Å; F36-H122 WeakPolarHBondContact CD2-CE1 3.31Å; F36-H122 AromaticContact CD2-ND1 3.72Å; F36-H122 AromaticContact CE2-CE1 3.77Å; Y67-H122 PolarHBondContact O-CD2 3.02Å; Y67-H122 PolarHBondContact O-N 3.44Å; N68-H122 WeakPolarHBondContact CA-NE2 3.45Å; N68-H122 WeakPolarHBondContact CB-NE2 3.35Å; N68-H122 PolarHBondContact OD1-CE1 3.47Å; L69-H122 WeakPolarHBondContact CB-O 3.39Å; L69-H122 WeakPolarHBondContact CG-O 3.11Å; L69-H122 PolarHBondContact N-O 3.28Å; Y75-H122 AromaticContact CE1-CE1 3.9Å; Y75-H122 AromaticContact CE1-NE2 3.61Å; Y75-H122 AromaticContact CZ-NE2 3.76Å; Y75-H122 PolarHBondContact OH-NE2 3.4Å
123C94.3Very high95.8Very high3 Ų329 Ų292%0.0216%0.155CC..EExtended strand (participates in β ladder)trans-131.4-166159.975.90000108.1F36 L69 C70 A125 G126 R129 T130F36-C123 PolarHBondContact N-O 2.89Å; F36-C123 VanDerWaalsContact N-O 3.1Å; L69-C123 HydrophobicContact CB-CB 4.19Å; C70-C123 VanDerWaalsContact SG-C 3.52Å; C70-C123 VanDerWaalsContact SG-CA 3.5Å; C123-A125 PolarHBondContact O-N 2.89Å; C123-A125 VanDerWaalsContact O-N 3.08Å; C123-G126 PolarHBondContact SG-N 3Å; C123-R129 HydrophobicContact CB-CB 3.94Å; C123-T130 PolarHBondContact N-OG1 3.12Å
124K90.4Very high95.9Very high66 Ų6622.9 Ų22.929%0.28713%0.126SC..SBendtrans-44.1-41.1171.6-171.5-177.1-172.9172.60114.4C70 E72 D91C70-K124 PolarHBondContact SG-N 3.49Å; E72-K124 WeakPolarHBondContact OE1-CD 3.39Å; D91-K124 VanDerWaalsContact OD2-CD 3.26Å; D91-K124 WeakPolarHBondContact OD2-CD 3.44Å; D91-K124 IonicContact OD2-NZ 2.62Å; D91-K124 PolarHBondContact OD2-NZ 2.85Å
125A88.6Confident95.9Very high40 Ų4020.2 Ų20.233%0.33111%0.112SC..SBendtrans-130.7-0.8-173.200000115.2K12 C123 K127K12-A125 WeakPolarHBondContact CD-O 3.25Å; K12-A125 PolarHBondContact NZ-O 3.25Å; C123-A125 PolarHBondContact O-N 2.89Å; C123-A125 VanDerWaalsContact O-N 3.08Å; A125-K127 PolarHBondContact O-N 2.8Å
126G92.7Very high96.1Very high0 Ų015.7 Ų15.70%08%0.083CC..SBendtrans58.342.9-178.700000114.1M34 C123 T130 R158M34-G126 WeakPolarHBondContact O-CA 3.29Å; M34-G126 PolarHBondContact O-N 3.27Å; C123-G126 PolarHBondContact SG-N 3Å; G126-T130 WeakPolarHBondContact CA-OG1 3.38Å; G126-R158 PolarHBondContact O-NE 2.76Å
127K92.3Very high96.3Very high59 Ų599.8 Ų9.826%0.2576%0.055SC..SBendtrans-129.8-95-173.7-166.9-170.1-173.9-65.30112.8A125 G131 F154 K163 G164 T166A125-K127 PolarHBondContact O-N 2.8Å; K127-G131 WeakPolarHBondContact O-CA 3.46Å; K127-G131 PolarHBondContact O-N 3.31Å; K127-F154 WeakPolarHBondContact O-CE1 3.36Å; K127-F154 WeakPolarHBondContact O-CZ 3.21Å; K127-K163 WeakPolarHBondContact CE-O 3.13Å; K127-K163 PolarHBondContact NZ-O 2.89Å; K127-G164 PolarHBondContact NZ-O 2.93Å; K127-T166 PolarHBondContact NZ-OG1 2.93Å
128G94.2Very high96.2Very high15 Ų159.6 Ų9.616%0.1555%0.054CC..Hα-helixtrans-63.7-65-172.800000113.2T130 G131 T132 Q170G128-T130 PolarHBondContact O-N 3.29Å; G128-G131 PolarHBondContact O-N 2.91Å; G128-G131 VanDerWaalsContact O-N 3.11Å; G128-T132 PolarHBondContact O-N 2.88Å; G128-T132 PolarHBondContact O-OG1 2.84Å; G128-Q170 VanDerWaalsContact CA-OE1 3.29Å
129R97.3Very high95.8Very high3 Ų39.7 Ų9.71%0.0115%0.054CC..Hα-helixtrans-51.5-55.5177.7-65-171.1-91.1176.10.4112.1L69 E72 F89 D91 C123 G131 T132 M133L69-R129 HydrophobicContact CD1-CB 4.39Å; L69-R129 PolarHBondContact O-NH1 3.13Å; E72-R129 IonicContact OE1-NH2 2.75Å; E72-R129 PolarHBondContact OE1-NH2 3.45Å; E72-R129 IonicContact OE2-CZ 2.72Å; E72-R129 VanDerWaalsContact OE2-CZ 3.28Å; E72-R129 IonicContact OE2-NH1 3.51Å; E72-R129 PolarHBondContact OE2-NH1 3.04Å; E72-R129 IonicContact OE2-NH2 2.68Å; E72-R129 PolarHBondContact OE2-NH2 3.11Å; F89-R129 HydrophobicContact CD2-CG 3.99Å; F89-R129 HydrophobicContact CE1-CB 4.2Å; F89-R129 HydrophobicContact CE2-CB 3.71Å; F89-R129 HydrophobicContact CE2-CG 3.47Å; F89-R129 VanDerWaalsContact CE2-CG 3.47Å; F89-R129 HydrophobicContact CZ-CB 3.5Å; F89-R129 HydrophobicContact CZ-CG 3.83Å; F89-R129 VanDerWaalsContact O-CD 3.25Å; F89-R129 WeakPolarHBondContact O-CD 3.24Å; F89-R129 PolarHBondContact O-NH1 2.98Å; D91-R129 IonicContact OD1-CZ 2.73Å; D91-R129 VanDerWaalsContact OD1-CZ 3.26Å; D91-R129 IonicContact OD1-NE 3.35Å; D91-R129 PolarHBondContact OD1-NE 2.98Å; D91-R129 VanDerWaalsContact OD1-NE 3.13Å; D91-R129 IonicContact OD1-NH2 2.85Å; D91-R129 PolarHBondContact OD1-NH2 3.36Å; C123-R129 HydrophobicContact CB-CB 3.94Å; R129-G131 VanDerWaalsContact C-N 3.32Å; R129-G131 PolarHBondContact O-N 3.31Å; R129-T132 WeakPolarHBondContact O-CB 3.45Å; R129-T132 PolarHBondContact O-N 2.59Å; R129-T132 VanDerWaalsContact O-N 3.12Å; R129-M133 WeakPolarHBondContact O-CG 3.45Å; R129-M133 PolarHBondContact O-N 2.67Å
130T98.2Very high95.7Very high0 Ų010 Ų100%06%0.056CC..Hα-helixtrans-55.8-41.8176-51.70000113.3A33 V121 C123 G126 G128 L134 F154A33-T130 HydrophobicContact CB-CG2 3.87Å; V121-T130 HydrophobicContact CB-CG2 4.25Å; V121-T130 HydrophobicContact CG1-CG2 4.09Å; V121-T130 WeakPolarHBondContact O-CG2 3.43Å; C123-T130 PolarHBondContact N-OG1 3.12Å; G126-T130 WeakPolarHBondContact CA-OG1 3.38Å; G128-T130 PolarHBondContact O-N 3.29Å; T130-L134 HydrophobicContact CG2-CD1 3.94Å; T130-L134 HydrophobicContact CG2-CG 4.42Å; T130-L134 VanDerWaalsContact O-CB 3.3Å; T130-L134 WeakPolarHBondContact O-CB 3.14Å; T130-L134 WeakPolarHBondContact O-CG 3.48Å; T130-L134 PolarHBondContact O-N 3.14Å; T130-F154 HydrophobicContact CG2-CE2 4.36Å
131G97.7Very high95.5Very high0 Ų012.1 Ų12.10%07%0.067CC..Hα-helixtrans-70.9-28.9178.600000113.8K127 G128 R129 A135 V165K127-G131 WeakPolarHBondContact O-CA 3.46Å; K127-G131 PolarHBondContact O-N 3.31Å; G128-G131 PolarHBondContact O-N 2.91Å; G128-G131 VanDerWaalsContact O-N 3.11Å; R129-G131 VanDerWaalsContact C-N 3.32Å; R129-G131 PolarHBondContact O-N 3.31Å; G131-A135 WeakPolarHBondContact O-CB 3.05Å; G131-A135 PolarHBondContact O-N 3.17Å; G131-V165 WeakPolarHBondContact O-CG2 3.46Å
132T98.2Very high95Very high0 Ų018.6 Ų18.60%010%0.095CC..Hα-helixtrans-66.9-54.8174.4-49.10000108.8P95 G128 R129 L134 A135 C136 Q170 V174P95-T132 HydrophobicContact CG-CG2 4.26Å; G128-T132 PolarHBondContact O-N 2.88Å; G128-T132 PolarHBondContact O-OG1 2.84Å; R129-T132 WeakPolarHBondContact O-CB 3.45Å; R129-T132 PolarHBondContact O-N 2.59Å; R129-T132 VanDerWaalsContact O-N 3.12Å; T132-L134 PolarHBondContact O-N 3.39Å; T132-A135 PolarHBondContact O-N 3.28Å; T132-C136 PolarHBondContact O-N 2.69Å; T132-C136 PolarHBondContact O-SG 3.47Å; T132-Q170 WeakPolarHBondContact OG1-CB 3.34Å; T132-V174 HydrophobicContact CG2-CG2 4.14Å
133M98.6Very high94.4Very high0 Ų023.3 Ų23.30%012%0.117CC..Hα-helixtrans-60.6-42.2179.4-54.9-54.1-67.800112.2L69 F89 P95 I99 F103 R129 C136 W137L69-M133 HydrophobicContact CD1-CB 4.13Å; L69-M133 HydrophobicContact CD1-CG 3.51Å; L69-M133 HydrophobicContact CD2-CG 3.89Å; L69-M133 HydrophobicContact CG-CG 4.34Å; F89-M133 HydrophobicContact CE1-CG 3.74Å; F89-M133 HydrophobicContact CE1-SD 3.58Å; F89-M133 VanDerWaalsContact CE1-SD 3.58Å; F89-M133 HydrophobicContact CZ-CG 3.93Å; F89-M133 HydrophobicContact CZ-SD 3.84Å; P95-M133 HydrophobicContact CB-SD 3.9Å; P95-M133 HydrophobicContact CG-SD 3.68Å; I99-M133 HydrophobicContact CG2-CE 4.08Å; F103-M133 HydrophobicContact CB-CE 3.46Å; F103-M133 VanDerWaalsContact CB-CE 3.46Å; F103-M133 HydrophobicContact CD1-CB 4.11Å; F103-M133 HydrophobicContact CD1-CE 3.5Å; F103-M133 VanDerWaalsContact CD1-CE 3.5Å; F103-M133 HydrophobicContact CD2-CE 3.91Å; F103-M133 HydrophobicContact CE1-CB 3.55Å; F103-M133 HydrophobicContact CE1-CE 4.15Å; F103-M133 HydrophobicContact CE2-CB 4.3Å; F103-M133 HydrophobicContact CG-CE 3.35Å; F103-M133 HydrophobicContact CZ-CB 3.64Å; R129-M133 WeakPolarHBondContact O-CG 3.45Å; R129-M133 PolarHBondContact O-N 2.67Å; M133-C136 PolarHBondContact O-N 2.95Å; M133-W137 PolarHBondContact O-N 3.44Å
134L98.6Very high93.8Very high0 Ų023.3 Ų23.30%012%0.117CC..Hα-helixtrans-76.1-28.6179.1-70.4-176.3000114.1I27 V31 A33 M107 V121 T130 T132 C136 W137 L138 F154I27-L134 HydrophobicContact CG1-CD1 4.01Å; V31-L134 HydrophobicContact CG1-CD1 4.15Å; V31-L134 HydrophobicContact CG1-CD2 3.52Å; V31-L134 HydrophobicContact CG1-CG 4.47Å; A33-L134 HydrophobicContact CB-CD1 3.79Å; M107-L134 HydrophobicContact CE-CD2 3.9Å; M107-L134 HydrophobicContact SD-CD2 4.45Å; V121-L134 HydrophobicContact CB-CD1 4.32Å; V121-L134 HydrophobicContact CB-CD2 4.19Å; V121-L134 HydrophobicContact CB-CG 4.29Å; V121-L134 HydrophobicContact CG1-CG 4.48Å; V121-L134 HydrophobicContact CG2-CD2 3.74Å; V121-L134 HydrophobicContact CG2-CG 4.39Å; T130-L134 HydrophobicContact CG2-CD1 3.94Å; T130-L134 HydrophobicContact CG2-CG 4.42Å; T130-L134 VanDerWaalsContact O-CB 3.3Å; T130-L134 WeakPolarHBondContact O-CB 3.14Å; T130-L134 WeakPolarHBondContact O-CG 3.48Å; T130-L134 PolarHBondContact O-N 3.14Å; T132-L134 PolarHBondContact O-N 3.39Å; L134-C136 VanDerWaalsContact C-N 3.34Å; L134-W137 HydrophobicContact CD2-CB 4.42Å; L134-W137 PolarHBondContact O-N 3.31Å; L134-L138 WeakPolarHBondContact O-CB 3.46Å; L134-L138 WeakPolarHBondContact O-CD1 3.43Å; L134-L138 VanDerWaalsContact O-CG 3.24Å; L134-L138 WeakPolarHBondContact O-CG 3.24Å; L134-L138 PolarHBondContact O-N 3.4Å; L134-F154 HydrophobicContact CB-CD2 4.2Å; L134-F154 HydrophobicContact CD1-CD2 4.24Å; L134-F154 HydrophobicContact CD1-CE2 4.12Å
135A97.2Very high93.1Very high0 Ų028.4 Ų28.40%014%0.142CC..Hα-helixtrans-66.8-38.9170.500000110.9G131 T132 L139 S150 M151 V174G131-A135 WeakPolarHBondContact O-CB 3.05Å; G131-A135 PolarHBondContact O-N 3.17Å; T132-A135 PolarHBondContact O-N 3.28Å; A135-L139 WeakPolarHBondContact O-CG 3.21Å; A135-L139 PolarHBondContact O-N 3.23Å; A135-S150 WeakPolarHBondContact CB-OG 3.41Å; A135-S150 VanDerWaalsContact O-CB 3.24Å; A135-S150 WeakPolarHBondContact O-CB 3.12Å; A135-S150 PolarHBondContact O-OG 3.25Å; A135-M151 HydrophobicContact CB-CG 3.75Å; A135-V174 HydrophobicContact CB-CG1 4.09Å; A135-V174 HydrophobicContact CB-CG2 3.93Å
136C97.9Very high92.2Very high0 Ų027.8 Ų27.80%013%0.134CC..Hα-helixtrans-65.1-45.7171.8-65.60000112.2I100 T132 M133 L134 L138 L139 Y140 F177I100-C136 HydrophobicContact CG2-CB 3.34Å; T132-C136 PolarHBondContact O-N 2.69Å; T132-C136 PolarHBondContact O-SG 3.47Å; M133-C136 PolarHBondContact O-N 2.95Å; L134-C136 VanDerWaalsContact C-N 3.34Å; C136-L138 VanDerWaalsContact C-N 3.33Å; C136-L138 PolarHBondContact O-N 2.85Å; C136-L139 WeakPolarHBondContact O-CB 3.41Å; C136-L139 PolarHBondContact O-N 3.35Å; C136-L139 VanDerWaalsContact O-N 3.11Å; C136-Y140 WeakPolarHBondContact O-CB 3.48Å; C136-Y140 PolarHBondContact O-N 2.96Å; C136-F177 HydrophobicContact CB-CD1 3.43Å; C136-F177 VanDerWaalsContact CB-CD1 3.43Å; C136-F177 HydrophobicContact CB-CE1 3.56Å; C136-F177 HydrophobicContact CB-CG 4.07Å; C136-F177 HydrophobicContact CB-CZ 4.31Å; C136-F177 WeakPolarHBondContact O-CE1 3.49Å
137W98.2Very high91.4Very high9 Ų927.8 Ų27.83%0.03413%0.134CC..Hα-helixtrans-55.7-44.6174.7170-104.4000113.1F103 C104 M107 E108 L111 M133 L134 L139 Y140 N141F103-W137 HydrophobicContact CE1-CB 4.49Å; C104-W137 HydrophobicContact CB-CE3 4.37Å; C104-W137 WeakPolarHBondContact O-CZ3 3.42Å; M107-W137 HydrophobicContact CB-CD2 4.17Å; M107-W137 HydrophobicContact CB-CE3 3.6Å; M107-W137 HydrophobicContact CB-CH2 4.03Å; M107-W137 HydrophobicContact CB-CZ3 3.52Å; M107-W137 HydrophobicContact CE-CB 4.17Å; M107-W137 HydrophobicContact CE-CD2 3.5Å; M107-W137 VanDerWaalsContact CE-CD2 3.5Å; M107-W137 HydrophobicContact CE-CE3 4.13Å; M107-W137 HydrophobicContact CE-CG 3.45Å; M107-W137 VanDerWaalsContact CE-CG 3.45Å; M107-W137 HydrophobicContact CG-CE3 4.37Å; M107-W137 HydrophobicContact SD-CB 4.04Å; M107-W137 HydrophobicContact SD-CD2 3.78Å; M107-W137 HydrophobicContact SD-CE3 3.89Å; M107-W137 HydrophobicContact SD-CG 3.82Å; E108-W137 HydrophobicContact CB-CH2 4.06Å; E108-W137 HydrophobicContact CB-CZ3 4Å; L111-W137 HydrophobicContact CD1-CH2 3.9Å; L111-W137 HydrophobicContact CD1-CZ2 3.4Å; M133-W137 PolarHBondContact O-N 3.44Å; L134-W137 HydrophobicContact CD2-CB 4.42Å; L134-W137 PolarHBondContact O-N 3.31Å; W137-L139 PolarHBondContact O-N 2.93Å; W137-Y140 AromaticContact CE3-CD1 3.93Å; W137-Y140 HydrophobicContact CE3-CD1 3.93Å; W137-Y140 AromaticContact CZ3-CD1 3.63Å; W137-Y140 HydrophobicContact CZ3-CD1 3.63Å; W137-Y140 HydrophobicContact CZ3-CE1 4.05Å; W137-Y140 WeakPolarHBondContact O-CB 3.4Å; W137-Y140 PolarHBondContact O-N 2.67Å; W137-Y140 VanDerWaalsContact O-N 3.09Å; W137-N141 HydrophobicContact CH2-CB 4.06Å; W137-N141 HydrophobicContact CZ2-CB 3.77Å; W137-N141 PolarHBondContact NE1-ND2 2.81Å; W137-N141 VanDerWaalsContact NE1-ND2 3.19Å; W137-N141 PolarHBondContact O-N 3.42Å; W137-N141 PolarHBondContact O-OD1 3.42Å
138L95.6Very high90.5Very high2 Ų227 Ų271%0.0114%0.136CC..Hα-helixtrans-64.3-24.7178.7-75166.2000113.6I27 T28 L134 C136 N141 Q143 C144 L153I27-L138 HydrophobicContact CG2-CD1 4.23Å; T28-L138 HydrophobicContact CG2-CD2 4.14Å; L134-L138 WeakPolarHBondContact O-CB 3.46Å; L134-L138 WeakPolarHBondContact O-CD1 3.43Å; L134-L138 VanDerWaalsContact O-CG 3.24Å; L134-L138 WeakPolarHBondContact O-CG 3.24Å; L134-L138 PolarHBondContact O-N 3.4Å; C136-L138 VanDerWaalsContact C-N 3.33Å; C136-L138 PolarHBondContact O-N 2.85Å; L138-N141 WeakPolarHBondContact CA-OD1 3.42Å; L138-N141 PolarHBondContact O-OD1 3.19Å; L138-Q143 HydrophobicContact CD2-CB 3.96Å; L138-Q143 PolarHBondContact O-N 2.92Å; L138-Q143 VanDerWaalsContact O-N 3.08Å; L138-C144 HydrophobicContact CB-CB 4.39Å; L138-C144 PolarHBondContact O-N 3.39Å; L138-L153 HydrophobicContact CD1-CD2 3.99Å
139L89.4Confident89.7Confident6 Ų629.4 Ų29.43%0.03114%0.143CC..Hα-helixtrans-80.9-40.8170.1-61.8167.6000111A135 C136 W137 K142 C144 T146 V174 E178 L181A135-L139 WeakPolarHBondContact O-CG 3.21Å; A135-L139 PolarHBondContact O-N 3.23Å; C136-L139 WeakPolarHBondContact O-CB 3.41Å; C136-L139 PolarHBondContact O-N 3.35Å; C136-L139 VanDerWaalsContact O-N 3.11Å; W137-L139 PolarHBondContact O-N 2.93Å; L139-K142 PolarHBondContact O-N 3.05Å; L139-K142 VanDerWaalsContact O-N 3.12Å; L139-C144 HydrophobicContact CD2-CB 4.35Å; L139-T146 VanDerWaalsContact CD2-C 3.44Å; L139-V174 HydrophobicContact CD1-CG1 3.84Å; L139-E178 HydrophobicContact CD1-CB 3.95Å; L139-E178 HydrophobicContact CD1-CG 4.41Å; L139-L181 HydrophobicContact CB-CD1 3.45Å; L139-L181 VanDerWaalsContact CB-CD1 3.45Å
140Y95.7Very high89.2Confident8 Ų829.2 Ų29.23%0.03114%0.142CC..Hα-helixtrans-63.5-42.1-177.7-178-93.1000112.6C104 N105 E108 C136 W137 K142 F177 L181 K185 I187C104-Y140 HydrophobicContact CB-CD1 3.84Å; C104-Y140 HydrophobicContact CB-CD2 3.7Å; C104-Y140 HydrophobicContact CB-CE1 4.09Å; C104-Y140 HydrophobicContact CB-CE2 3.96Å; C104-Y140 HydrophobicContact CB-CG 3.64Å; N105-Y140 PolarHBondContact OD1-OH 3.07Å; E108-Y140 HydrophobicContact CB-CE1 3.95Å; E108-Y140 VanDerWaalsContact CD-CE1 3.47Å; E108-Y140 HydrophobicContact CG-CE1 4.36Å; E108-Y140 WeakPolarHBondContact OE1-CE1 3.32Å; E108-Y140 VanDerWaalsContact OE2-CE1 3.32Å; E108-Y140 WeakPolarHBondContact OE2-CE1 3.35Å; E108-Y140 PolarHBondContact OE2-OH 2.86Å; E108-Y140 VanDerWaalsContact OE2-OH 3.06Å; C136-Y140 WeakPolarHBondContact O-CB 3.48Å; C136-Y140 PolarHBondContact O-N 2.96Å; W137-Y140 AromaticContact CE3-CD1 3.93Å; W137-Y140 HydrophobicContact CE3-CD1 3.93Å; W137-Y140 AromaticContact CZ3-CD1 3.63Å; W137-Y140 HydrophobicContact CZ3-CD1 3.63Å; W137-Y140 HydrophobicContact CZ3-CE1 4.05Å; W137-Y140 WeakPolarHBondContact O-CB 3.4Å; W137-Y140 PolarHBondContact O-N 2.67Å; W137-Y140 VanDerWaalsContact O-N 3.09Å; Y140-K142 VanDerWaalsContact C-N 3.27Å; Y140-F177 HydrophobicContact CD2-CZ 4.24Å; Y140-L181 HydrophobicContact CD2-CD2 3.94Å; Y140-K185 HydrophobicContact CE1-CD 4.48Å; Y140-K185 HydrophobicContact CE2-CD 4.22Å; Y140-K185 HydrophobicContact CE2-CG 4.33Å; Y140-K185 VanDerWaalsContact CZ-CE 3.43Å; Y140-K185 WeakPolarHBondContact O-CE 3.47Å; Y140-K185 PolarHBondContact O-NZ 2.8Å; Y140-I187 HydrophobicContact CD2-CD1 3.67Å; Y140-I187 HydrophobicContact CD2-CG1 4.1Å; Y140-I187 HydrophobicContact CE2-CD1 3.63Å; Y140-I187 HydrophobicContact CE2-CG1 3.79Å
141N93.5Very high88.9Confident44 Ų4430.3 Ų30.324%0.23515%0.147CC..THydrogen-bonded Turntrans-88.29.6175.480.5-10.7000113.5W137 L138 Q143W137-N141 HydrophobicContact CH2-CB 4.06Å; W137-N141 HydrophobicContact CZ2-CB 3.77Å; W137-N141 PolarHBondContact NE1-ND2 2.81Å; W137-N141 VanDerWaalsContact NE1-ND2 3.19Å; W137-N141 PolarHBondContact O-N 3.42Å; W137-N141 PolarHBondContact O-OD1 3.42Å; L138-N141 WeakPolarHBondContact CA-OD1 3.42Å; L138-N141 PolarHBondContact O-OD1 3.19Å; N141-Q143 PolarHBondContact ND2-OE1 2.97Å; N141-Q143 PolarHBondContact O-N 2.73Å; N141-Q143 VanDerWaalsContact O-N 3.1Å; N141-Q143 WeakPolarHBondContact OD1-CB 3.21Å; N141-Q143 WeakPolarHBondContact OD1-CG 3.48Å; N141-Q143 PolarHBondContact OD1-N 3.39Å
142K88.7Confident88.2Confident135 Ų13537 Ų3759%0.58717%0.173SC*.THydrogen-bonded Turntrans56.521.1177.3-51.2-69.5177177.90115.1L139 Y140 C144 L181L139-K142 PolarHBondContact O-N 3.05Å; L139-K142 VanDerWaalsContact O-N 3.12Å; Y140-K142 VanDerWaalsContact C-N 3.27Å; K142-C144 PolarHBondContact O-N 2.79Å; K142-L181 PolarHBondContact NZ-O 3.18Å
143Q86.3Confident87.5Confident100 Ų10039.3 Ų39.347%0.46719%0.185SC..SBendtrans-73.8-14.9170.5-71-169.4-6400113.4L138 N141L138-Q143 HydrophobicContact CD2-CB 3.96Å; L138-Q143 PolarHBondContact O-N 2.92Å; L138-Q143 VanDerWaalsContact O-N 3.08Å; N141-Q143 PolarHBondContact ND2-OE1 2.97Å; N141-Q143 PolarHBondContact O-N 2.73Å; N141-Q143 VanDerWaalsContact O-N 3.1Å; N141-Q143 WeakPolarHBondContact OD1-CB 3.21Å; N141-Q143 WeakPolarHBondContact OD1-CG 3.48Å; N141-Q143 PolarHBondContact OD1-N 3.39Å
144C80.5Confident87.4Confident3 Ų339.3 Ų39.32%0.0219%0.185CC..  trans-134.5148.7166.9-61.90000108.8L138 L139 K142 E149L138-C144 HydrophobicContact CB-CB 4.39Å; L138-C144 PolarHBondContact O-N 3.39Å; L139-C144 HydrophobicContact CD2-CB 4.35Å; K142-C144 PolarHBondContact O-N 2.79Å; C144-E149 WeakPolarHBondContact CA-OE2 3.33Å; C144-E149 HydrophobicContact CB-CB 4.21Å; C144-E149 HydrophobicContact CB-CG 4Å; C144-E149 WeakPolarHBondContact CB-OE2 3.33Å
145Q74.8Confident86.9Confident172 Ų17239.6 Ų39.680%0.80419%0.188SC*.SBendtrans-92.9-34.6178.6-61.5-173.615.100112.2E149Q145-E149 PolarHBondContact N-OE2 2.88Å
146T71.6Confident86.6Confident27 Ų2742.9 Ų42.917%0.16621%0.205CC..SBendtrans-123.7150.9-177.371.60000113.4L139 S148 E149 S150 E178L139-T146 VanDerWaalsContact CD2-C 3.44Å; T146-S148 PolarHBondContact O-N 3.07Å; T146-E149 WeakPolarHBondContact O-CA 3.43Å; T146-E149 VanDerWaalsContact O-CB 3.31Å; T146-E149 WeakPolarHBondContact O-CB 3.3Å; T146-E149 PolarHBondContact O-N 2.61Å; T146-E149 PolarHBondContact OG1-N 2.95Å; T146-S150 PolarHBondContact O-N 2.87Å; T146-E178 WeakPolarHBondContact CA-OE1 3.24Å; T146-E178 WeakPolarHBondContact CB-OE1 3.2Å
147G74.5Confident86.3Confident0 Ų047.4 Ų47.40%023%0.225CC..Hα-helixtrans-61.1-32.1179.100000112.5E149 S150 M151 E178G147-E149 VanDerWaalsContact C-N 3.3Å; G147-E149 PolarHBondContact O-N 2.85Å; G147-S150 PolarHBondContact O-OG 2.78Å; G147-M151 VanDerWaalsContact C-CE 3.46Å; G147-M151 WeakPolarHBondContact O-CB 3.3Å; G147-M151 WeakPolarHBondContact O-CE 3.49Å; G147-M151 WeakPolarHBondContact O-CG 3.43Å; G147-M151 PolarHBondContact O-N 2.86Å; G147-E178 WeakPolarHBondContact CA-OE2 3.27Å; G147-E178 PolarHBondContact N-OE1 2.88Å; G147-E178 PolarHBondContact N-OE2 3.13Å; G147-E178 VanDerWaalsContact N-OE2 3.11Å
148S73.2Confident86.1Confident42 Ų4247 Ų4729%0.29422%0.223SC..Hα-helixtrans-52.4-49.3168.1-71.90000111.3T146 R152 R175T146-S148 PolarHBondContact O-N 3.07Å; S148-R152 WeakPolarHBondContact O-CB 3.4Å; S148-R152 PolarHBondContact O-N 2.79Å; S148-R152 VanDerWaalsContact O-N 3.12Å; S148-R175 PolarHBondContact OG-NH2 2.86Å
149E78.4Confident85.7Confident66 Ų6647 Ų4731%0.30822%0.223SC..Hα-helixtrans-68.9-49.2-177.8-175.4-176.4-146.400111.8C144 Q145 T146 G147 M151 R152 L153C144-E149 WeakPolarHBondContact CA-OE2 3.33Å; C144-E149 HydrophobicContact CB-CB 4.21Å; C144-E149 HydrophobicContact CB-CG 4Å; C144-E149 WeakPolarHBondContact CB-OE2 3.33Å; Q145-E149 PolarHBondContact N-OE2 2.88Å; T146-E149 WeakPolarHBondContact O-CA 3.43Å; T146-E149 VanDerWaalsContact O-CB 3.31Å; T146-E149 WeakPolarHBondContact O-CB 3.3Å; T146-E149 PolarHBondContact O-N 2.61Å; T146-E149 PolarHBondContact OG1-N 2.95Å; G147-E149 VanDerWaalsContact C-N 3.3Å; G147-E149 PolarHBondContact O-N 2.85Å; E149-M151 PolarHBondContact O-N 2.86Å; E149-R152 WeakPolarHBondContact O-CB 3.42Å; E149-R152 PolarHBondContact O-N 3.18Å; E149-R152 VanDerWaalsContact O-N 3.13Å; E149-L153 WeakPolarHBondContact O-CB 3.43Å; E149-L153 PolarHBondContact O-N 3.3Å
150S87.5Confident85.3Confident0 Ų050.9 Ų50.90%024%0.241CC..Hα-helixtrans-64.7-41.1-176.868.20000112.7A135 T146 G147 F154A135-S150 WeakPolarHBondContact CB-OG 3.41Å; A135-S150 VanDerWaalsContact O-CB 3.24Å; A135-S150 WeakPolarHBondContact O-CB 3.12Å; A135-S150 PolarHBondContact O-OG 3.25Å; T146-S150 PolarHBondContact O-N 2.87Å; G147-S150 PolarHBondContact O-OG 2.78Å; S150-F154 WeakPolarHBondContact O-CB 3.32Å; S150-F154 PolarHBondContact O-N 3.46Å
151M90.5Very high84.7Confident22 Ų2252.7 Ų52.711%0.10825%0.251CS..Hα-helixtrans-64.7-38.4172.8-71.3-175.7-77.500112.2A135 G147 E149 A155 V165 I171 V174A135-M151 HydrophobicContact CB-CG 3.75Å; G147-M151 VanDerWaalsContact C-CE 3.46Å; G147-M151 WeakPolarHBondContact O-CB 3.3Å; G147-M151 WeakPolarHBondContact O-CE 3.49Å; G147-M151 WeakPolarHBondContact O-CG 3.43Å; G147-M151 PolarHBondContact O-N 2.86Å; E149-M151 PolarHBondContact O-N 2.86Å; M151-A155 WeakPolarHBondContact O-CB 3.4Å; M151-A155 PolarHBondContact O-N 2.78Å; M151-V165 HydrophobicContact CG-CB 4.39Å; M151-V165 HydrophobicContact CG-CG2 4.28Å; M151-V165 HydrophobicContact SD-CB 4.21Å; M151-V165 HydrophobicContact SD-CG1 4.38Å; M151-I171 HydrophobicContact CE-CG2 4.05Å; M151-I171 HydrophobicContact SD-CB 4.28Å; M151-I171 HydrophobicContact SD-CG1 3.94Å; M151-I171 HydrophobicContact SD-CG2 4.19Å; M151-V174 HydrophobicContact CE-CB 4.4Å; M151-V174 HydrophobicContact CE-CG1 4.33Å; M151-V174 HydrophobicContact CG-CG1 4.34Å; M151-V174 HydrophobicContact CG-CG2 4.26Å; M151-V174 HydrophobicContact SD-CB 4.27Å; M151-V174 HydrophobicContact SD-CG2 4.14Å
152R82.8Confident84.1Confident140 Ų14054 Ų5453%0.52826%0.264SS..Hα-helixtrans-68.1-44.1177.8178.217563.9-153.3-1.4111.8S148 E149 A155 N156S148-R152 WeakPolarHBondContact O-CB 3.4Å; S148-R152 PolarHBondContact O-N 2.79Å; S148-R152 VanDerWaalsContact O-N 3.12Å; E149-R152 WeakPolarHBondContact O-CB 3.42Å; E149-R152 PolarHBondContact O-N 3.18Å; E149-R152 VanDerWaalsContact O-N 3.13Å; R152-A155 PolarHBondContact O-N 3.36Å; R152-N156 WeakPolarHBondContact O-CB 3.5Å; R152-N156 VanDerWaalsContact O-CG 3.24Å; R152-N156 PolarHBondContact O-N 2.9Å
153L84.4Confident83.7Confident49 Ų4950.1 Ų50.126%0.25725%0.247SC..Hα-helixtrans-59.6-53.1175.3-169.9161.5000110.1I27 L138 E149 A155 N156 K157I27-L153 HydrophobicContact CG2-CD2 3.66Å; L138-L153 HydrophobicContact CD1-CD2 3.99Å; E149-L153 WeakPolarHBondContact O-CB 3.43Å; E149-L153 PolarHBondContact O-N 3.3Å; L153-A155 VanDerWaalsContact C-N 3.34Å; L153-A155 PolarHBondContact O-N 3.17Å; L153-N156 PolarHBondContact O-N 3.35Å; L153-K157 HydrophobicContact CD2-CG 4Å; L153-K157 WeakPolarHBondContact O-CB 3.38Å; L153-K157 WeakPolarHBondContact O-CG 3.12Å; L153-K157 PolarHBondContact O-N 2.78Å
154F95.3Very high83.9Confident0 Ų045.4 Ų45.40%023%0.225CC..Hα-helixtrans-56.6-46.5175172-95.7000111.9I27 A33 K127 T130 L134 S150 N156 K157 R158I27-F154 HydrophobicContact CD1-CD2 3.71Å; I27-F154 HydrophobicContact CD1-CE2 3.98Å; I27-F154 HydrophobicContact CG1-CD2 4.03Å; I27-F154 HydrophobicContact CG1-CE2 4.38Å; A33-F154 HydrophobicContact CB-CE2 3.91Å; K127-F154 WeakPolarHBondContact O-CE1 3.36Å; K127-F154 WeakPolarHBondContact O-CZ 3.21Å; T130-F154 HydrophobicContact CG2-CE2 4.36Å; L134-F154 HydrophobicContact CB-CD2 4.2Å; L134-F154 HydrophobicContact CD1-CD2 4.24Å; L134-F154 HydrophobicContact CD1-CE2 4.12Å; S150-F154 WeakPolarHBondContact O-CB 3.32Å; S150-F154 PolarHBondContact O-N 3.46Å; F154-N156 PolarHBondContact O-N 3.24Å; F154-K157 PolarHBondContact O-N 2.62Å; F154-R158 HydrophobicContact CD2-CB 4.41Å; F154-R158 HydrophobicContact CE1-CB 4.24Å; F154-R158 HydrophobicContact CE1-CG 4.36Å; F154-R158 HydrophobicContact CE2-CB 4.02Å; F154-R158 HydrophobicContact CE2-CG 4.05Å; F154-R158 HydrophobicContact CZ-CB 3.92Å; F154-R158 HydrophobicContact CZ-CG 3.74Å; F154-R158 WeakPolarHBondContact O-CB 3.37Å; F154-R158 PolarHBondContact O-N 2.79Å
155A89.8Confident84.5Confident7 Ų746 Ų466%0.05823%0.229CC..Hα-helixtrans-60.5-42.7-179.200000112.6M151 R152 L153 T159 G164M151-A155 WeakPolarHBondContact O-CB 3.4Å; M151-A155 PolarHBondContact O-N 2.78Å; R152-A155 PolarHBondContact O-N 3.36Å; L153-A155 VanDerWaalsContact C-N 3.34Å; L153-A155 PolarHBondContact O-N 3.17Å; A155-T159 WeakPolarHBondContact O-CB 3.46Å; A155-T159 PolarHBondContact O-N 3.06Å; A155-T159 PolarHBondContact O-OG1 3.21Å; A155-G164 VanDerWaalsContact CB-N 3.29Å
156N89.7Confident85.2Confident68 Ų6840.6 Ų40.636%0.36421%0.207SC..Hα-helixtrans-70.7-43.7179.6-72-11.8000112.1R13 R152 L153 F154 T159 S162R13-N156 PolarHBondContact NE-O 3.35Å; R152-N156 WeakPolarHBondContact O-CB 3.5Å; R152-N156 VanDerWaalsContact O-CG 3.24Å; R152-N156 PolarHBondContact O-N 2.9Å; L153-N156 PolarHBondContact O-N 3.35Å; F154-N156 PolarHBondContact O-N 3.24Å; N156-T159 VanDerWaalsContact O-O 3.12Å; N156-S162 VanDerWaalsContact OD1-CB 3.29Å; N156-S162 WeakPolarHBondContact OD1-CB 3.46Å; N156-S162 PolarHBondContact OD1-OG 3.41Å
157K91.4Very high86.3Confident95 Ų9540.3 Ų40.341%0.41321%0.205SC..Hα-helixtrans-71-28.7177.6-71.4-84.6-169.4152.40113.3R13 I27 L153 F154R13-K157 WeakPolarHBondContact CD-O 3.29Å; I27-K157 HydrophobicContact CD1-CB 3.77Å; I27-K157 HydrophobicContact CG2-CB 4.43Å; I27-K157 VanDerWaalsContact O-CD 3.24Å; I27-K157 WeakPolarHBondContact O-CD 3.33Å; I27-K157 WeakPolarHBondContact O-CE 3.42Å; I27-K157 WeakPolarHBondContact O-CG 3.36Å; I27-K157 PolarHBondContact O-NZ 3.11Å; L153-K157 HydrophobicContact CD2-CG 4Å; L153-K157 WeakPolarHBondContact O-CB 3.38Å; L153-K157 WeakPolarHBondContact O-CG 3.12Å; L153-K157 PolarHBondContact O-N 2.78Å; F154-K157 PolarHBondContact O-N 2.62Å
158R94Very high87.2Confident0 Ų040.9 Ų40.90%021%0.208CC..Hα-helixtrans-97.4-22-177.9-167.256.8-179.5125.94.5114.8K12 R13 D23 S25 I27 A33 G126 F154K12-R158 WeakPolarHBondContact CA-O 3.11Å; R13-R158 PolarHBondContact N-O 3.14Å; R13-R158 PolarHBondContact O-NH1 3.4Å; D23-R158 IonicContact OD1-CZ 2.61Å; D23-R158 IonicContact OD1-NH1 2.68Å; D23-R158 PolarHBondContact OD1-NH1 3.35Å; D23-R158 IonicContact OD1-NH2 3.93Å; D23-R158 PolarHBondContact OD1-NH2 3.22Å; S25-R158 PolarHBondContact OG-NH1 2.8Å; I27-R158 HydrophobicContact CD1-CB 4Å; A33-R158 PolarHBondContact O-NE 2.86Å; G126-R158 PolarHBondContact O-NE 2.76Å; F154-R158 HydrophobicContact CD2-CB 4.41Å; F154-R158 HydrophobicContact CE1-CB 4.24Å; F154-R158 HydrophobicContact CE1-CG 4.36Å; F154-R158 HydrophobicContact CE2-CB 4.02Å; F154-R158 HydrophobicContact CE2-CG 4.05Å; F154-R158 HydrophobicContact CZ-CB 3.92Å; F154-R158 HydrophobicContact CZ-CG 3.74Å; F154-R158 WeakPolarHBondContact O-CB 3.37Å; F154-R158 PolarHBondContact O-N 2.79Å
159T86.9Confident88.3Confident2 Ų238.9 Ų38.91%0.01219%0.194CC..BIsolated β-bridgetrans-136154.4-174.971.80000113.9K11 K12 R13 A155 N156 N161 S162 K163K11-T159 CarbonylContact O-C 3.5Å; K11-T159 WeakPolarHBondContact O-CA 3.3Å; K11-T159 WeakPolarHBondContact O-CB 3.5Å; K12-T159 HydrophobicContact CG-CG2 4.29Å; R13-T159 PolarHBondContact NE-O 3.3Å; A155-T159 WeakPolarHBondContact O-CB 3.46Å; A155-T159 PolarHBondContact O-N 3.06Å; A155-T159 PolarHBondContact O-OG1 3.21Å; N156-T159 VanDerWaalsContact O-O 3.12Å; T159-N161 VanDerWaalsContact C-N 3.34Å; T159-S162 WeakPolarHBondContact OG1-CA 3.14Å; T159-S162 PolarHBondContact OG1-N 3.48Å; T159-S162 VanDerWaalsContact OG1-N 3.17Å; T159-K163 PolarHBondContact OG1-N 2.68Å
160H82.3Confident89.2Confident89 Ų8935.8 Ų35.841%0.41218%0.18SC..SBendtrans-85-6173.4-66.6-90.2000113.2K11 R13K11-H160 PolarHBondContact O-N 3.14Å; R13-H160 WeakPolarHBondContact CG-NE2 3.41Å
161N82.2Confident89.4Confident45 Ų4538.1 Ų38.124%0.24119%0.192CC..SBendtrans-128.224.9-177.770.2-12.2000112.8K11 T159 K163K11-N161 HydrophobicContact CB-CB 4.32Å; T159-N161 VanDerWaalsContact C-N 3.34Å; N161-K163 WeakPolarHBondContact O-CD 3.38Å; N161-K163 WeakPolarHBondContact O-CG 3.15Å; N161-K163 PolarHBondContact O-N 3.49Å; N161-K163 VanDerWaalsContact O-N 3.13Å; N161-K163 PolarHBondContact O-NZ 3.34Å
162S80.5Confident89.5Confident72 Ų7238.6 Ų38.650%0.50319%0.193SC..SBendtrans46.541.1175-57.20000114.7N156 T159N156-S162 VanDerWaalsContact OD1-CB 3.29Å; N156-S162 WeakPolarHBondContact OD1-CB 3.46Å; N156-S162 PolarHBondContact OD1-OG 3.41Å; T159-S162 WeakPolarHBondContact OG1-CA 3.14Å; T159-S162 PolarHBondContact OG1-N 3.48Å; T159-S162 VanDerWaalsContact OG1-N 3.17Å
163K82Confident90.1Very high54 Ų5432.1 Ų32.124%0.23517%0.168CC..  trans-125.774.7-176.4-75.8160.2-167.289.20109.5K127 T159 N161 T166K127-K163 WeakPolarHBondContact CE-O 3.13Å; K127-K163 PolarHBondContact NZ-O 2.89Å; T159-K163 PolarHBondContact OG1-N 2.68Å; N161-K163 WeakPolarHBondContact O-CD 3.38Å; N161-K163 WeakPolarHBondContact O-CG 3.15Å; N161-K163 PolarHBondContact O-N 3.49Å; N161-K163 VanDerWaalsContact O-N 3.13Å; N161-K163 PolarHBondContact O-NZ 3.34Å; K163-T166 HydrophobicContact CB-CG2 3.81Å; K163-T166 HydrophobicContact CG-CG2 4.2Å
164G89.8Confident90.5Very high1 Ų129.8 Ų29.81%0.0116%0.156CC..SBendtrans-77.1-102.3174.800000112K127 A155K127-G164 PolarHBondContact NZ-O 2.93Å; A155-G164 VanDerWaalsContact CB-N 3.29Å
165V92.6Very high90.1Very high15 Ų1532.5 Ų32.59%0.09117%0.166CC..SBendtrans-67.4132.9164-169.10000108.4G131 M151 Q170 I171G131-V165 WeakPolarHBondContact O-CG2 3.46Å; M151-V165 HydrophobicContact CG-CB 4.39Å; M151-V165 HydrophobicContact CG-CG2 4.28Å; M151-V165 HydrophobicContact SD-CB 4.21Å; M151-V165 HydrophobicContact SD-CG1 4.38Å; V165-Q170 HydrophobicContact CG1-CB 3.6Å; V165-I171 HydrophobicContact CG1-CG1 3.87Å
166T90.7Very high90.1Very high58 Ų5833.1 Ų33.136%0.35617%0.167SC..  trans-151.320-176.260.90000112.7K127 K163 H296K127-T166 PolarHBondContact NZ-OG1 2.93Å; K163-T166 HydrophobicContact CB-CG2 3.81Å; K163-T166 HydrophobicContact CG-CG2 4.2Å; T166-H296 PolarHBondContact O-NE2 3.29Å
167I94.6Very high90.2Very high21 Ų2129.9 Ų29.911%0.10815%0.15CC..  trans-116.8120.6-178.6-65.1179.9000105.4H92 S169 Q170 I171 D293H92-I167 HydrophobicContact CB-CD1 3.84Å; I167-S169 VanDerWaalsContact C-N 3.31Å; I167-S169 PolarHBondContact O-N 3.32Å; I167-Q170 HydrophobicContact CB-CB 4.08Å; I167-Q170 HydrophobicContact CB-CG 4.04Å; I167-Q170 HydrophobicContact CG2-CB 4.49Å; I167-Q170 HydrophobicContact CG2-CG 4.19Å; I167-Q170 CarbonylContact O-C 3.56Å; I167-Q170 WeakPolarHBondContact O-CA 3.18Å; I167-Q170 WeakPolarHBondContact O-CB 3.32Å; I167-Q170 PolarHBondContact O-N 3.2Å; I167-I171 PolarHBondContact O-N 2.91Å; I167-D293 HydrophobicContact CG2-CB 4.31Å; I167-D293 WeakPolarHBondContact CG2-OD1 3.17Å
168P92.7Very high89.9Confident12 Ų1226.5 Ų26.58%0.07814%0.135CC..Hα-helixtrans-51.9-43.2-173.7-33.738.6000114.9Q170 I171 R172 Q290 E291 D293 H296P168-Q170 VanDerWaalsContact C-N 3.3Å; P168-Q170 PolarHBondContact O-N 3.26Å; P168-I171 WeakPolarHBondContact O-CB 3.44Å; P168-I171 PolarHBondContact O-N 2.83Å; P168-I171 VanDerWaalsContact O-N 3.1Å; P168-R172 WeakPolarHBondContact O-CB 3.44Å; P168-R172 PolarHBondContact O-N 2.86Å; P168-Q290 VanDerWaalsContact CG-O 3.25Å; P168-Q290 WeakPolarHBondContact CG-O 3.48Å; P168-E291 WeakPolarHBondContact CB-O 3.44Å; P168-D293 WeakPolarHBondContact CD-OD1 3.42Å; P168-H296 WeakPolarHBondContact CD-CE1 3.49Å; P168-H296 WeakPolarHBondContact CD-ND1 3.4Å; P168-H296 HydrophobicContact CG-CB 4.11Å
169S96.7Very high89.1Confident0 Ų027.6 Ų27.60%015%0.145CC..Hα-helixtrans-65.8-31175.6-59.10000113.1I167 R172 Y173 C274 D293I167-S169 VanDerWaalsContact C-N 3.31Å; I167-S169 PolarHBondContact O-N 3.32Å; S169-R172 PolarHBondContact OG-NH1 3.29Å; S169-Y173 WeakPolarHBondContact O-CD2 3.19Å; S169-Y173 PolarHBondContact O-N 3.08Å; S169-C274 PolarHBondContact OG-N 2.94Å; S169-D293 VanDerWaalsContact CB-OD2 3.24Å; S169-D293 WeakPolarHBondContact CB-OD2 3.33Å; S169-D293 PolarHBondContact N-OD1 3.23Å; S169-D293 VanDerWaalsContact OG-CG 3.23Å; S169-D293 PolarHBondContact OG-OD1 3.05Å; S169-D293 PolarHBondContact OG-OD2 2.85Å
170Q97.1Very high88.8Confident1 Ų127.7 Ų27.71%0.00515%0.145CC..Hα-helixtrans-72-30171.9-69.9-176-21.100112.7C93 G128 T132 V165 I167 P168C93-Q170 PolarHBondContact O-NE2 3.41Å; G128-Q170 VanDerWaalsContact CA-OE1 3.29Å; T132-Q170 WeakPolarHBondContact OG1-CB 3.34Å; V165-Q170 HydrophobicContact CG1-CB 3.6Å; I167-Q170 HydrophobicContact CB-CB 4.08Å; I167-Q170 HydrophobicContact CB-CG 4.04Å; I167-Q170 HydrophobicContact CG2-CB 4.49Å; I167-Q170 HydrophobicContact CG2-CG 4.19Å; I167-Q170 CarbonylContact O-C 3.56Å; I167-Q170 WeakPolarHBondContact O-CA 3.18Å; I167-Q170 WeakPolarHBondContact O-CB 3.32Å; I167-Q170 PolarHBondContact O-N 3.2Å; P168-Q170 VanDerWaalsContact C-N 3.3Å; P168-Q170 PolarHBondContact O-N 3.26Å
171I91.7Very high88.8Confident50 Ų5023.7 Ų23.726%0.25613%0.127SC..Hα-helixtrans-71.7-48.4174.8-68.3169.9000110M151 V165 I167 P168 Y173 V174 R175M151-I171 HydrophobicContact CE-CG2 4.05Å; M151-I171 HydrophobicContact SD-CB 4.28Å; M151-I171 HydrophobicContact SD-CG1 3.94Å; M151-I171 HydrophobicContact SD-CG2 4.19Å; V165-I171 HydrophobicContact CG1-CG1 3.87Å; I167-I171 PolarHBondContact O-N 2.91Å; P168-I171 WeakPolarHBondContact O-CB 3.44Å; P168-I171 PolarHBondContact O-N 2.83Å; P168-I171 VanDerWaalsContact O-N 3.1Å; I171-Y173 PolarHBondContact O-N 2.66Å; I171-V174 WeakPolarHBondContact O-CB 3.38Å; I171-V174 PolarHBondContact O-N 2.8Å; I171-R175 PolarHBondContact O-N 2.94Å
172R92.4Very high88.1Confident31 Ų3124.6 Ų24.612%0.11713%0.13CC..Hα-helixtrans-55-38.5178.5-170.5178.6-59.7103.514.3112.4P168 S169 R175 Y176 Y273 C274 E291P168-R172 WeakPolarHBondContact O-CB 3.44Å; P168-R172 PolarHBondContact O-N 2.86Å; S169-R172 PolarHBondContact OG-NH1 3.29Å; R172-R175 WeakPolarHBondContact O-CA 3.25Å; R172-R175 WeakPolarHBondContact O-CB 3.17Å; R172-R175 PolarHBondContact O-N 3.38Å; R172-R175 VanDerWaalsContact O-N 3.13Å; R172-Y176 WeakPolarHBondContact CD-OH 2.92Å; R172-Y176 HydrophobicContact CG-CD1 4.43Å; R172-Y176 HydrophobicContact CG-CD2 4.38Å; R172-Y176 HydrophobicContact CG-CE1 3.86Å; R172-Y176 HydrophobicContact CG-CE2 3.8Å; R172-Y176 PolarHBondContact O-N 3.35Å; R172-Y273 PolarHBondContact NE-OH 2.9Å; R172-Y273 VanDerWaalsContact NH1-CE2 3.34Å; R172-C274 PolarHBondContact NH1-O 2.94Å; R172-E291 PolarHBondContact NH2-O 3.26Å
173Y96.2Very high87.6Confident4 Ų422.4 Ų22.42%0.01611%0.11CC..Hα-helixtrans-73.2-26.4178.8-88-113.6000114.3P94 P95 L97 S169 I171 R175 Y176 F177 D256 C274 F275P94-Y173 HydrophobicContact CB-CD1 3.76Å; P94-Y173 HydrophobicContact CB-CD2 3.66Å; P94-Y173 HydrophobicContact CB-CE1 4.2Å; P94-Y173 HydrophobicContact CB-CE2 4.09Å; P94-Y173 HydrophobicContact CB-CG 3.46Å; P94-Y173 VanDerWaalsContact CB-CG 3.46Å; P94-Y173 HydrophobicContact CG-CD1 4.3Å; P94-Y173 HydrophobicContact CG-CD2 3.77Å; P94-Y173 HydrophobicContact CG-CE1 4.27Å; P94-Y173 HydrophobicContact CG-CE2 3.72Å; P94-Y173 HydrophobicContact CG-CG 4.05Å; P95-Y173 WeakPolarHBondContact O-CD1 3.49Å; P95-Y173 WeakPolarHBondContact O-CE1 3.48Å; L97-Y173 HydrophobicContact CD2-CD1 3.66Å; L97-Y173 HydrophobicContact CD2-CE1 4.03Å; L97-Y173 HydrophobicContact CD2-CG 4.45Å; L97-Y173 HydrophobicContact CG-CD1 4.31Å; L97-Y173 HydrophobicContact CG-CE1 4.18Å; S169-Y173 WeakPolarHBondContact O-CD2 3.19Å; S169-Y173 PolarHBondContact O-N 3.08Å; I171-Y173 PolarHBondContact O-N 2.66Å; Y173-R175 VanDerWaalsContact C-N 3.32Å; Y173-Y176 AromaticContact CD2-CD2 3.9Å; Y173-Y176 HydrophobicContact CD2-CD2 3.9Å; Y173-Y176 HydrophobicContact CD2-CE2 4.03Å; Y173-Y176 HydrophobicContact CE2-CD2 4.03Å; Y173-Y176 AromaticContact CE2-CE2 3.84Å; Y173-Y176 HydrophobicContact CE2-CE2 3.84Å; Y173-Y176 HydrophobicContact CG-CD2 4.18Å; Y173-F177 WeakPolarHBondContact O-CB 3.2Å; Y173-F177 PolarHBondContact O-N 3.29Å; Y173-F177 VanDerWaalsContact O-N 3.12Å; Y173-D256 WeakPolarHBondContact CE1-OD1 3.44Å; Y173-D256 PolarHBondContact OH-OD1 2.86Å; Y173-C274 HydrophobicContact CE2-CB 4.16Å; Y173-F275 PolarHBondContact OH-O 3.06Å
174V92.6Very high87Confident0 Ų020.7 Ų20.70%011%0.108CC..Hα-helixtrans-66.3-39.2166.7179.90000109.8T132 A135 L139 M151 I171 F177 E178T132-V174 HydrophobicContact CG2-CG2 4.14Å; A135-V174 HydrophobicContact CB-CG1 4.09Å; A135-V174 HydrophobicContact CB-CG2 3.93Å; L139-V174 HydrophobicContact CD1-CG1 3.84Å; M151-V174 HydrophobicContact CE-CB 4.4Å; M151-V174 HydrophobicContact CE-CG1 4.33Å; M151-V174 HydrophobicContact CG-CG1 4.34Å; M151-V174 HydrophobicContact CG-CG2 4.26Å; M151-V174 HydrophobicContact SD-CB 4.27Å; M151-V174 HydrophobicContact SD-CG2 4.14Å; I171-V174 WeakPolarHBondContact O-CB 3.38Å; I171-V174 PolarHBondContact O-N 2.8Å; V174-F177 PolarHBondContact O-N 2.95Å; V174-E178 VanDerWaalsContact O-CB 3.28Å; V174-E178 WeakPolarHBondContact O-CB 3.35Å; V174-E178 PolarHBondContact O-N 3.41Å
175R86.4Confident86.4Confident58 Ų5825 Ų2522%0.21913%0.127CC..Hα-helixtrans-67.7-40.9176.7-59-51.7-159.6171.67.6113.7S148 I171 R172 Y173 F177 E178 A179S148-R175 PolarHBondContact OG-NH2 2.86Å; I171-R175 PolarHBondContact O-N 2.94Å; R172-R175 WeakPolarHBondContact O-CA 3.25Å; R172-R175 WeakPolarHBondContact O-CB 3.17Å; R172-R175 PolarHBondContact O-N 3.38Å; R172-R175 VanDerWaalsContact O-N 3.13Å; Y173-R175 VanDerWaalsContact C-N 3.32Å; R175-F177 VanDerWaalsContact C-N 3.28Å; R175-F177 PolarHBondContact O-N 2.86Å; R175-E178 WeakPolarHBondContact CD-OE2 2.86Å; R175-E178 IonicContact CZ-OE2 3.13Å; R175-E178 IonicContact NE-OE2 2.78Å; R175-E178 VanDerWaalsContact NH1-CD 3.3Å; R175-E178 IonicContact NH1-OE1 2.88Å; R175-E178 PolarHBondContact NH1-OE1 2.88Å; R175-E178 IonicContact NH1-OE2 3.28Å; R175-E178 PolarHBondContact NH1-OE2 3.13Å; R175-E178 WeakPolarHBondContact O-CB 3.23Å; R175-E178 PolarHBondContact O-N 2.73Å; R175-A179 WeakPolarHBondContact O-CB 3.29Å; R175-A179 PolarHBondContact O-N 2.76Å
176Y89.4Confident85.8Confident20 Ų2029.7 Ų29.78%0.07816%0.158CC..Hα-helixtrans-61.4-38.9172.6-65.6-22.5000111.8L97 R172 Y173 A179 L180 F275 H276 F279L97-Y176 HydrophobicContact CD2-CD2 4.4Å; R172-Y176 WeakPolarHBondContact CD-OH 2.92Å; R172-Y176 HydrophobicContact CG-CD1 4.43Å; R172-Y176 HydrophobicContact CG-CD2 4.38Å; R172-Y176 HydrophobicContact CG-CE1 3.86Å; R172-Y176 HydrophobicContact CG-CE2 3.8Å; R172-Y176 PolarHBondContact O-N 3.35Å; Y173-Y176 AromaticContact CD2-CD2 3.9Å; Y173-Y176 HydrophobicContact CD2-CD2 3.9Å; Y173-Y176 HydrophobicContact CD2-CE2 4.03Å; Y173-Y176 HydrophobicContact CE2-CD2 4.03Å; Y173-Y176 AromaticContact CE2-CE2 3.84Å; Y173-Y176 HydrophobicContact CE2-CE2 3.84Å; Y173-Y176 HydrophobicContact CG-CD2 4.18Å; Y176-A179 PolarHBondContact O-N 3.11Å; Y176-L180 WeakPolarHBondContact O-CG 3.32Å; Y176-L180 PolarHBondContact O-N 3.24Å; Y176-F275 WeakPolarHBondContact OH-CB 3.34Å; Y176-H276 HydrophobicContact CD2-CB 4.06Å; Y176-H276 HydrophobicContact CE2-CB 3.88Å; Y176-H276 VanDerWaalsContact CE2-N 3.34Å; Y176-F279 HydrophobicContact CD1-CB 3.81Å; Y176-F279 AromaticContact CD1-CD1 3.63Å; Y176-F279 HydrophobicContact CD1-CD1 3.63Å; Y176-F279 AromaticContact CD1-CD2 3.61Å; Y176-F279 HydrophobicContact CD1-CD2 3.61Å; Y176-F279 HydrophobicContact CD1-CE1 4.05Å; Y176-F279 HydrophobicContact CD1-CE2 4.03Å; Y176-F279 AromaticContact CD1-CG 3.39Å; Y176-F279 HydrophobicContact CD1-CG 3.39Å; Y176-F279 HydrophobicContact CD1-CZ 4.23Å; Y176-F279 HydrophobicContact CD2-CD2 4.22Å; Y176-F279 HydrophobicContact CD2-CE2 4.49Å; Y176-F279 HydrophobicContact CE1-CB 3.26Å; Y176-F279 AromaticContact CE1-CD1 4Å; Y176-F279 HydrophobicContact CE1-CD1 4Å; Y176-F279 AromaticContact CE1-CD2 3.84Å; Y176-F279 HydrophobicContact CE1-CD2 3.84Å; Y176-F279 AromaticContact CE1-CG 3.43Å; Y176-F279 HydrophobicContact CE1-CG 3.43Å; Y176-F279 VanDerWaalsContact CE1-CG 3.43Å; Y176-F279 HydrophobicContact CE2-CD2 4.42Å; Y176-F279 HydrophobicContact CG-CD1 4.43Å; Y176-F279 AromaticContact CG-CD2 3.79Å; Y176-F279 HydrophobicContact CG-CD2 3.79Å; Y176-F279 AromaticContact CG-CE2 3.9Å; Y176-F279 HydrophobicContact CG-CE2 3.9Å; Y176-F279 HydrophobicContact CG-CG 4.07Å; Y176-F279 HydrophobicContact CG-CZ 4.26Å
177F91.9Very high85.2Confident0 Ų027.8 Ų27.80%015%0.145CC..Hα-helixtrans-72.6-39177.3-169.6-103.1000112.9I100 C104 C136 Y140 Y173 V174 R175 A179 L180 L181 I187I100-F177 HydrophobicContact CB-CD2 3.78Å; I100-F177 HydrophobicContact CB-CE2 3.78Å; I100-F177 HydrophobicContact CD1-CB 4.23Å; I100-F177 HydrophobicContact CD1-CD2 4.25Å; I100-F177 HydrophobicContact CD1-CG 4.43Å; I100-F177 HydrophobicContact CG2-CD1 4.1Å; I100-F177 HydrophobicContact CG2-CD2 3.43Å; I100-F177 VanDerWaalsContact CG2-CD2 3.43Å; I100-F177 HydrophobicContact CG2-CE1 4.02Å; I100-F177 HydrophobicContact CG2-CE2 3.33Å; I100-F177 HydrophobicContact CG2-CG 3.8Å; I100-F177 HydrophobicContact CG2-CZ 3.64Å; C104-F177 HydrophobicContact CB-CZ 4.37Å; C136-F177 HydrophobicContact CB-CD1 3.43Å; C136-F177 VanDerWaalsContact CB-CD1 3.43Å; C136-F177 HydrophobicContact CB-CE1 3.56Å; C136-F177 HydrophobicContact CB-CG 4.07Å; C136-F177 HydrophobicContact CB-CZ 4.31Å; C136-F177 WeakPolarHBondContact O-CE1 3.49Å; Y140-F177 HydrophobicContact CD2-CZ 4.24Å; Y173-F177 WeakPolarHBondContact O-CB 3.2Å; Y173-F177 PolarHBondContact O-N 3.29Å; Y173-F177 VanDerWaalsContact O-N 3.12Å; V174-F177 PolarHBondContact O-N 2.95Å; R175-F177 VanDerWaalsContact C-N 3.28Å; R175-F177 PolarHBondContact O-N 2.86Å; F177-A179 VanDerWaalsContact C-N 3.3Å; F177-A179 PolarHBondContact O-N 2.99Å; F177-L180 PolarHBondContact O-N 3.46Å; F177-L181 HydrophobicContact CD1-CD1 3.64Å; F177-L181 HydrophobicContact CD1-CG 4.21Å; F177-L181 HydrophobicContact CE1-CD1 3.41Å; F177-L181 VanDerWaalsContact CE1-CD1 3.41Å; F177-L181 HydrophobicContact CE1-CG 3.95Å; F177-L181 HydrophobicContact CZ-CD1 4.29Å; F177-L181 HydrophobicContact CZ-CG 4.43Å; F177-L181 VanDerWaalsContact O-CB 3.31Å; F177-L181 WeakPolarHBondContact O-CB 3.33Å; F177-L181 PolarHBondContact O-N 2.93Å; F177-I187 HydrophobicContact CE1-CD1 4.48Å; F177-I187 HydrophobicContact CE2-CD1 3.4Å; F177-I187 HydrophobicContact CZ-CD1 3.38Å
178E85.8Confident84.2Confident23 Ų2328.6 Ų28.611%0.10715%0.151CC..Hα-helixtrans-55.3-44.6169.3-178.1176-169.200111.3L139 T146 G147 V174 R175 L181 Q182L139-E178 HydrophobicContact CD1-CB 3.95Å; L139-E178 HydrophobicContact CD1-CG 4.41Å; T146-E178 WeakPolarHBondContact CA-OE1 3.24Å; T146-E178 WeakPolarHBondContact CB-OE1 3.2Å; G147-E178 WeakPolarHBondContact CA-OE2 3.27Å; G147-E178 PolarHBondContact N-OE1 2.88Å; G147-E178 PolarHBondContact N-OE2 3.13Å; G147-E178 VanDerWaalsContact N-OE2 3.11Å; V174-E178 VanDerWaalsContact O-CB 3.28Å; V174-E178 WeakPolarHBondContact O-CB 3.35Å; V174-E178 PolarHBondContact O-N 3.41Å; R175-E178 WeakPolarHBondContact CD-OE2 2.86Å; R175-E178 IonicContact CZ-OE2 3.13Å; R175-E178 IonicContact NE-OE2 2.78Å; R175-E178 VanDerWaalsContact NH1-CD 3.3Å; R175-E178 IonicContact NH1-OE1 2.88Å; R175-E178 PolarHBondContact NH1-OE1 2.88Å; R175-E178 IonicContact NH1-OE2 3.28Å; R175-E178 PolarHBondContact NH1-OE2 3.13Å; R175-E178 WeakPolarHBondContact O-CB 3.23Å; R175-E178 PolarHBondContact O-N 2.73Å; E178-L181 PolarHBondContact O-N 3.47Å; E178-Q182 PolarHBondContact O-N 2.8Å
179A77.1Confident83.4Confident24 Ų2436 Ų3620%0.19818%0.183CC..Hα-helixtrans-65.6-38.4175.900000113.6R175 Y176 F177 L181 Q182 Y183 F279R175-A179 WeakPolarHBondContact O-CB 3.29Å; R175-A179 PolarHBondContact O-N 2.76Å; Y176-A179 PolarHBondContact O-N 3.11Å; F177-A179 VanDerWaalsContact C-N 3.3Å; F177-A179 PolarHBondContact O-N 2.99Å; A179-L181 VanDerWaalsContact C-N 3.34Å; A179-Q182 VanDerWaalsContact CA-OE1 3.31Å; A179-Q182 PolarHBondContact O-OE1 3.37Å; A179-Y183 WeakPolarHBondContact O-CD2 3.03Å; A179-Y183 VanDerWaalsContact O-CE2 3.32Å; A179-Y183 WeakPolarHBondContact O-CE2 3.32Å; A179-F279 HydrophobicContact CB-CE1 3.78Å; A179-F279 HydrophobicContact CB-CZ 4.46Å
180L81Confident82.3Confident3 Ų337.2 Ų37.22%0.01619%0.19CC..Hα-helixtrans-69.9-31.2172.9-67.8175.7000112.5L97 Y176 F177 Q182 Y183 I187 P190 F279 F499L97-L180 HydrophobicContact CD1-CD1 4.13Å; Y176-L180 WeakPolarHBondContact O-CG 3.32Å; Y176-L180 PolarHBondContact O-N 3.24Å; F177-L180 PolarHBondContact O-N 3.46Å; L180-Q182 VanDerWaalsContact C-N 3.29Å; L180-Q182 PolarHBondContact O-N 3.37Å; L180-Y183 PolarHBondContact O-N 3.24Å; L180-I187 HydrophobicContact CB-CG2 3.73Å; L180-P190 HydrophobicContact CD1-CB 4.17Å; L180-P190 HydrophobicContact CD1-CG 4.24Å; L180-P190 HydrophobicContact CD2-CB 4.08Å; L180-F279 HydrophobicContact CD2-CZ 4.32Å; L180-F279 HydrophobicContact CG-CZ 4.2Å; L180-F499 HydrophobicContact CD2-CE2 4.39Å; L180-F499 HydrophobicContact CD2-CZ 3.72Å
181L80.7Confident80.8Confident6 Ų637.8 Ų37.83%0.03119%0.194CC..Hα-helixtrans-73.8-13.4-175.7-99.7176.6000115.4L139 Y140 K142 F177 E178 A179 Y183 I187L139-L181 HydrophobicContact CB-CD1 3.45Å; L139-L181 VanDerWaalsContact CB-CD1 3.45Å; Y140-L181 HydrophobicContact CD2-CD2 3.94Å; K142-L181 PolarHBondContact NZ-O 3.18Å; F177-L181 HydrophobicContact CD1-CD1 3.64Å; F177-L181 HydrophobicContact CD1-CG 4.21Å; F177-L181 HydrophobicContact CE1-CD1 3.41Å; F177-L181 VanDerWaalsContact CE1-CD1 3.41Å; F177-L181 HydrophobicContact CE1-CG 3.95Å; F177-L181 HydrophobicContact CZ-CD1 4.29Å; F177-L181 HydrophobicContact CZ-CG 4.43Å; F177-L181 VanDerWaalsContact O-CB 3.31Å; F177-L181 WeakPolarHBondContact O-CB 3.33Å; F177-L181 PolarHBondContact O-N 2.93Å; E178-L181 PolarHBondContact O-N 3.47Å; A179-L181 VanDerWaalsContact C-N 3.34Å; L181-Y183 VanDerWaalsContact C-N 3.33Å; L181-I187 HydrophobicContact CD2-CG1 4.29Å
182Q67.5Low80.2Confident64 Ų6436.6 Ų36.630%0.29919%0.19SC..THydrogen-bonded Turntrans-74.1-27.3174.1-72137.5-1.800111.4E178 A179 L180 G184 F515E178-Q182 PolarHBondContact O-N 2.8Å; A179-Q182 VanDerWaalsContact CA-OE1 3.31Å; A179-Q182 PolarHBondContact O-OE1 3.37Å; L180-Q182 VanDerWaalsContact C-N 3.29Å; L180-Q182 PolarHBondContact O-N 3.37Å; Q182-G184 PolarHBondContact O-N 3.5Å; Q182-G184 VanDerWaalsContact O-N 3.14Å; Q182-F515 HydrophobicContact CB-CE1 3.65Å; Q182-F515 HydrophobicContact CB-CE2 4.4Å; Q182-F515 HydrophobicContact CB-CZ 3.61Å; Q182-F515 VanDerWaalsContact O-CE2 3.29Å; Q182-F515 WeakPolarHBondContact O-CE2 3.16Å; Q182-F515 VanDerWaalsContact O-CZ 3.25Å; Q182-F515 WeakPolarHBondContact O-CZ 3.4Å
183Y70.9Confident79.3Confident25 Ų2535.7 Ų35.710%0.09819%0.188CC..THydrogen-bonded Turntrans-74.31.6178.5-62.7-89.3000114.2A179 L180 L181 P188 F499 K501 I510 F515A179-Y183 WeakPolarHBondContact O-CD2 3.03Å; A179-Y183 VanDerWaalsContact O-CE2 3.32Å; A179-Y183 WeakPolarHBondContact O-CE2 3.32Å; L180-Y183 PolarHBondContact O-N 3.24Å; L181-Y183 VanDerWaalsContact C-N 3.33Å; Y183-P188 HydrophobicContact CG-CG 4.27Å; Y183-F499 HydrophobicContact CE2-CE1 4.34Å; Y183-K501 HydrophobicContact CD1-CG 4.49Å; Y183-I510 PolarHBondContact OH-O 3.38Å; Y183-F515 HydrophobicContact CD1-CE1 4.33Å; Y183-F515 AromaticContact CD1-CZ 3.85Å; Y183-F515 HydrophobicContact CD1-CZ 3.85Å; Y183-F515 HydrophobicContact CD2-CE1 4.48Å; Y183-F515 HydrophobicContact CD2-CZ 4.3Å; Y183-F515 HydrophobicContact CE1-CE1 4.15Å; Y183-F515 HydrophobicContact CE1-CZ 4.13Å; Y183-F515 HydrophobicContact CE2-CE1 4.31Å; Y183-F515 HydrophobicContact CG-CE1 4.49Å; Y183-F515 AromaticContact CG-CZ 3.95Å; Y183-F515 HydrophobicContact CG-CZ 3.95Å
184G68.5Low78.5Confident18 Ų1835.5 Ų35.519%0.18619%0.187CC..  trans100.5-162.8174.400000114.7Q182Q182-G184 PolarHBondContact O-N 3.5Å; Q182-G184 VanDerWaalsContact O-N 3.14Å
185K78.7Confident77.9Confident92 Ų9236.2 Ų36.240%0.419%0.19SC..SBendtrans-119.8142.6169.5-71.4-174.1178.6-173.70109.1E108 Y140E108-K185 IonicContact OE1-NZ 2.94Å; E108-K185 PolarHBondContact OE1-NZ 2.91Å; E108-K185 IonicContact OE2-NZ 3.5Å; E108-K185 PolarHBondContact OE2-NZ 3.34Å; Y140-K185 HydrophobicContact CE1-CD 4.48Å; Y140-K185 HydrophobicContact CE2-CD 4.22Å; Y140-K185 HydrophobicContact CE2-CG 4.33Å; Y140-K185 VanDerWaalsContact CZ-CE 3.43Å; Y140-K185 WeakPolarHBondContact O-CE 3.47Å; Y140-K185 PolarHBondContact O-NZ 2.8Å
186P78.4Confident77.7Confident114 Ų11433.5 Ų33.574%0.7418%0.18SC*.SBendcis-64.5146.7-5.229.6-36.1000111.4P188P186-P188 WeakPolarHBondContact O-CD 3.28Å
187I78.5Confident77.6Confident17 Ų1732.5 Ų32.59%0.08718%0.176CC..PPolyproline II helixtrans-61.4122.6-179.3-45169.6000108.2Y140 F177 L180 L181Y140-I187 HydrophobicContact CD2-CD1 3.67Å; Y140-I187 HydrophobicContact CD2-CG1 4.1Å; Y140-I187 HydrophobicContact CE2-CD1 3.63Å; Y140-I187 HydrophobicContact CE2-CG1 3.79Å; F177-I187 HydrophobicContact CE1-CD1 4.48Å; F177-I187 HydrophobicContact CE2-CD1 3.4Å; F177-I187 HydrophobicContact CZ-CD1 3.38Å; L180-I187 HydrophobicContact CB-CG2 3.73Å; L181-I187 HydrophobicContact CD2-CG1 4.29Å
188P73.3Confident77.2Confident38 Ų3833.8 Ų33.825%0.24719%0.185CC..PPolyproline II helixtrans-71.4144.5-178.132.4-36.9000109.9Y183 P186 F499Y183-P188 HydrophobicContact CG-CG 4.27Å; P186-P188 WeakPolarHBondContact O-CD 3.28Å; P188-F499 HydrophobicContact CB-CD2 4.13Å; P188-F499 HydrophobicContact CB-CE2 3.53Å; P188-F499 HydrophobicContact CB-CZ 4.28Å; P188-F499 HydrophobicContact CG-CE2 3.68Å; P188-F499 HydrophobicContact CG-CZ 3.91Å
189K77.2Confident77.4Confident169 Ų16934.8 Ų34.874%0.73519%0.19SC*.PPolyproline II helixtrans-66.6126.9-180-69179.3178.7175.50109.5F499K189-F499 WeakPolarHBondContact O-CD2 3.05Å; K189-F499 WeakPolarHBondContact O-CE2 3.04Å
190P72.1Confident78.2Confident24 Ų2433.7 Ų33.716%0.15618%0.181CC..PPolyproline II helixtrans-56.2140.9-178.624.2-34.3000110.7L97 L180 S192 A278L97-P190 HydrophobicContact CB-CG 4.26Å; L97-P190 HydrophobicContact CD1-CB 4.32Å; L97-P190 HydrophobicContact CD1-CG 4.1Å; L180-P190 HydrophobicContact CD1-CB 4.17Å; L180-P190 HydrophobicContact CD1-CG 4.24Å; L180-P190 HydrophobicContact CD2-CB 4.08Å; P190-S192 PolarHBondContact O-N 3.05Å; P190-A278 HydrophobicContact CB-CB 4.5Å
191P67.1Low78.7Confident14 Ų1435.7 Ų35.79%0.09119%0.189CC..PPolyproline II helixtrans-64.2138.1-174.125.2-33.1000110.8I193 A278 F499 F500P191-I193 HydrophobicContact CB-CD1 4.43Å; P191-I193 HydrophobicContact CB-CG1 4.05Å; P191-I193 HydrophobicContact CG-CD1 4.15Å; P191-I193 HydrophobicContact CG-CG1 4.19Å; P191-I193 PolarHBondContact O-N 2.85Å; P191-A278 HydrophobicContact CG-CB 3.95Å; P191-F499 HydrophobicContact CB-CB 4.32Å; P191-F499 HydrophobicContact CB-CG 4.3Å; P191-F499 HydrophobicContact CG-CD1 4.01Å; P191-F499 HydrophobicContact CG-CE1 4.39Å; P191-F499 HydrophobicContact CG-CG 4.22Å; P191-F500 HydrophobicContact CG-CZ 4.37Å
192S78.4Confident79.3Confident25 Ų2535.4 Ų35.418%0.17519%0.188CC..  trans-79.557.3-173.5-162.90000111.7P190 T194 N255 V484 F485P190-S192 PolarHBondContact O-N 3.05Å; S192-T194 PolarHBondContact O-N 3.36Å; S192-N255 WeakPolarHBondContact CA-OD1 3.3Å; S192-V484 WeakPolarHBondContact O-CA 3.45Å; S192-F485 VanDerWaalsContact CB-O 3.31Å; S192-F485 WeakPolarHBondContact CB-O 3.38Å; S192-F485 PolarHBondContact O-N 3.24Å; S192-F485 PolarHBondContact OG-O 3.34Å
193I74.7Confident80.2Confident12 Ų1233.2 Ų33.26%0.06218%0.178CC..EExtended strand (participates in β ladder)trans-73.5122.1-175.1-57.5-170.6000109.5P191 K195 T277 D482P191-I193 HydrophobicContact CB-CD1 4.43Å; P191-I193 HydrophobicContact CB-CG1 4.05Å; P191-I193 HydrophobicContact CG-CD1 4.15Å; P191-I193 HydrophobicContact CG-CG1 4.19Å; P191-I193 PolarHBondContact O-N 2.85Å; I193-K195 HydrophobicContact CG2-CG 4.48Å; I193-T277 WeakPolarHBondContact O-CB 3.26Å; I193-T277 PolarHBondContact O-OG1 2.76Å; I193-D482 HydrophobicContact CG2-CB 4.16Å; I193-D482 WeakPolarHBondContact CG2-OD2 3.11Å
194T79.2Confident80.9Confident0 Ų032.8 Ų32.80%018%0.179CC..EExtended strand (participates in β ladder)trans-79.7142.7168.6-51.90000109.7S192 L252 L253 V254 W465 D482 C483 F485S192-T194 PolarHBondContact O-N 3.36Å; T194-L252 HydrophobicContact CG2-CB 4.16Å; T194-L252 HydrophobicContact CG2-CD2 4.04Å; T194-L253 CarbonylContact C-O 3.52Å; T194-L253 VanDerWaalsContact CA-O 3.31Å; T194-L253 WeakPolarHBondContact CA-O 3.36Å; T194-V254 HydrophobicContact CG2-CG2 4.05Å; T194-W465 HydrophobicContact CG2-CH2 4.1Å; T194-W465 HydrophobicContact CG2-CZ3 4.44Å; T194-D482 WeakPolarHBondContact O-CA 3.42Å; T194-C483 VanDerWaalsContact CB-O 3.29Å; T194-C483 WeakPolarHBondContact CB-O 3.46Å; T194-C483 VanDerWaalsContact CB-SG 3.55Å; T194-C483 PolarHBondContact N-O 3.4Å; T194-C483 PolarHBondContact OG1-O 3.09Å; T194-C483 PolarHBondContact OG1-SG 2.87Å; T194-C483 VanDerWaalsContact OG1-SG 3.35Å; T194-F485 WeakPolarHBondContact OG1-CD2 3.31Å
195K79.5Confident81.7Confident14 Ų1432 Ų326%0.06117%0.17CC..EExtended strand (participates in β ladder)trans-131.4135.6171.8-67.9-74.8174-177.80110I193 L253 T277 I280 F312 D482I193-K195 HydrophobicContact CG2-CG 4.48Å; K195-L253 PolarHBondContact N-O 2.85Å; K195-L253 PolarHBondContact O-N 2.76Å; K195-T277 HydrophobicContact CB-CG2 4.44Å; K195-T277 HydrophobicContact CG-CG2 4.31Å; K195-I280 HydrophobicContact CD-CB 4.38Å; K195-I280 HydrophobicContact CD-CG2 4.01Å; K195-I280 VanDerWaalsContact CE-O 3.23Å; K195-I280 WeakPolarHBondContact CE-O 3.49Å; K195-I280 HydrophobicContact CG-CB 4.32Å; K195-I280 HydrophobicContact CG-CG2 4.15Å; K195-I280 PolarHBondContact NZ-O 2.85Å; K195-F312 HydrophobicContact CB-CD1 3.78Å; K195-F312 HydrophobicContact CB-CE1 3.89Å; K195-D482 VanDerWaalsContact CD-OD1 3.29Å; K195-D482 WeakPolarHBondContact CD-OD1 3.23Å; K195-D482 WeakPolarHBondContact CE-OD1 3.3Å; K195-D482 WeakPolarHBondContact CE-OD2 3.33Å; K195-D482 IonicContact NZ-OD1 2.72Å; K195-D482 PolarHBondContact NZ-OD1 2.88Å; K195-D482 IonicContact NZ-OD2 3.18Å; K195-D482 PolarHBondContact NZ-OD2 3Å
196V82.8Confident82.2Confident1 Ų127.6 Ų27.61%0.00615%0.151CC..EExtended strand (participates in β ladder)trans-93.594.5179.3-160.30000110.9S198 N250 L252 F312 L313 W465V196-S198 PolarHBondContact O-N 3.48Å; V196-N250 HydrophobicContact CG1-CB 3.95Å; V196-L252 HydrophobicContact CB-CD2 4.03Å; V196-L252 HydrophobicContact CG1-CD2 3.84Å; V196-L252 HydrophobicContact CG2-CD2 3.57Å; V196-F312 CarbonylContact O-C 3.53Å; V196-F312 WeakPolarHBondContact O-CA 3.41Å; V196-F312 WeakPolarHBondContact O-CB 3.5Å; V196-L313 HydrophobicContact CB-CB 4.29Å; V196-L313 HydrophobicContact CB-CD1 4.16Å; V196-L313 HydrophobicContact CB-CG 4.18Å; V196-L313 HydrophobicContact CG1-CD1 3.7Å; V196-L313 HydrophobicContact CG1-CG 4.08Å; V196-L313 PolarHBondContact O-N 3.12Å; V196-W465 HydrophobicContact CG2-CH2 4.32Å; V196-W465 HydrophobicContact CG2-CZ2 3.68Å
197L86.3Confident82.7Confident0 Ų024.9 Ų24.90%013%0.13CC..EExtended strand (participates in β ladder)trans-77.5109.7178.7-179.574.7000110.6I200 I220 C248 N250 I251 L253 I259 L310 F312L197-I200 HydrophobicContact CD1-CG1 4.38Å; L197-I200 HydrophobicContact CD2-CD1 4.13Å; L197-I200 HydrophobicContact CD2-CG1 4.18Å; L197-I220 HydrophobicContact CD2-CD1 3.83Å; L197-C248 HydrophobicContact CD2-CB 4.15Å; L197-C248 HydrophobicContact CG-CB 4.23Å; L197-N250 CarbonylContact O-C 3.57Å; L197-N250 VanDerWaalsContact O-CA 3.29Å; L197-N250 WeakPolarHBondContact O-CA 3.21Å; L197-N250 PolarHBondContact O-N 3.02Å; L197-I251 HydrophobicContact CB-CG2 4.05Å; L197-I251 HydrophobicContact CD2-CG2 4.33Å; L197-I251 PolarHBondContact N-O 3.37Å; L197-I251 PolarHBondContact O-N 2.92Å; L197-L253 HydrophobicContact CB-CD1 3.61Å; L197-L253 HydrophobicContact CB-CG 4.29Å; L197-L253 HydrophobicContact CD2-CD1 3.91Å; L197-L253 HydrophobicContact CG-CD1 4.33Å; L197-I259 HydrophobicContact CD2-CD1 4.4Å; L197-L310 HydrophobicContact CD1-CB 3.99Å; L197-F312 HydrophobicContact CB-CD1 3.96Å; L197-F312 HydrophobicContact CB-CE1 3.93Å; L197-F312 HydrophobicContact CD1-CD1 4.05Å; L197-F312 HydrophobicContact CD1-CE1 3.78Å; L197-F312 HydrophobicContact CD1-CZ 4.03Å; L197-F312 HydrophobicContact CG-CE1 4.45Å
198S84.3Confident83.1Confident27 Ų2726.3 Ų26.319%0.18914%0.136CC..EExtended strand (participates in β ladder)trans-82.7-51.3178.4-177.50000112.4V196 C248 N250 I311V196-S198 PolarHBondContact O-N 3.48Å; S198-C248 WeakPolarHBondContact O-CA 3.03Å; S198-C248 WeakPolarHBondContact O-CB 3.43Å; S198-C248 PolarHBondContact O-N 2.91Å; S198-N250 WeakPolarHBondContact CA-OD1 3.14Å; S198-N250 WeakPolarHBondContact CB-OD1 3.49Å; S198-N250 PolarHBondContact OG-OD1 3.44Å; S198-I311 PolarHBondContact N-O 3.45Å
199M89.1Confident83.7Confident44 Ų4426.3 Ų26.322%0.21713%0.134CC..EExtended strand (participates in β ladder)trans-147.4151.6-168.1170.8166.743.500111.7K201 E245 I311M199-K201 HydrophobicContact CG-CG 4.39Å; M199-K201 HydrophobicContact SD-CG 4.37Å; M199-E245 HydrophobicContact SD-CB 3.86Å; M199-E245 HydrophobicContact SD-CG 4.07Å; M199-I311 HydrophobicContact CB-CB 4.38Å; M199-I311 HydrophobicContact CE-CD1 4Å; M199-I311 PolarHBondContact N-O 3.19Å; M199-I311 VanDerWaalsContact N-O 3.12Å; M199-I311 PolarHBondContact O-N 3.03Å
200I93.9Very high83.7Confident0 Ų027.3 Ų27.30%015%0.145CC..EExtended strand (participates in β ladder)trans-117.9129.9165-59.4178.7000109.2L197 L218 L246 I259 F261 I308 E309 L310L197-I200 HydrophobicContact CD1-CG1 4.38Å; L197-I200 HydrophobicContact CD2-CD1 4.13Å; L197-I200 HydrophobicContact CD2-CG1 4.18Å; I200-L218 HydrophobicContact CD1-CD2 3.99Å; I200-L246 HydrophobicContact CB-CB 4.26Å; I200-L246 PolarHBondContact N-O 3.04Å; I200-L246 WeakPolarHBondContact O-CB 3.45Å; I200-L246 PolarHBondContact O-N 3.24Å; I200-I259 HydrophobicContact CD1-CD1 3.83Å; I200-I259 HydrophobicContact CD1-CG2 4.2Å; I200-F261 HydrophobicContact CD1-CE1 4.34Å; I200-F261 HydrophobicContact CD1-CZ 3.89Å; I200-F261 HydrophobicContact CG2-CE1 4.1Å; I200-F261 HydrophobicContact CG2-CZ 4.01Å; I200-I308 HydrophobicContact CG2-CB 4.4Å; I200-E309 CarbonylContact C-O 3.56Å; I200-E309 VanDerWaalsContact CA-O 3.25Å; I200-E309 WeakPolarHBondContact CA-O 3.22Å; I200-L310 HydrophobicContact CD1-CD2 3.74Å; I200-L310 HydrophobicContact CG1-CD2 3.69Å; I200-L310 HydrophobicContact CG2-CD2 4.2Å
201K92.3Very high83.7Confident45 Ų4529.9 Ų29.920%0.19618%0.176CC..EExtended strand (participates in β ladder)trans-98.9143.7167.8-49.7-158.6-177.6-156.10110M199 V244 E245 I308 E309 I311M199-K201 HydrophobicContact CG-CG 4.39Å; M199-K201 HydrophobicContact SD-CG 4.37Å; K201-V244 CarbonylContact C-O 3.47Å; K201-E245 HydrophobicContact CD-CG 4.22Å; K201-E245 WeakPolarHBondContact CD-OE1 3.32Å; K201-E245 WeakPolarHBondContact CE-OE1 3.37Å; K201-E245 HydrophobicContact CG-CG 4.19Å; K201-E245 IonicContact NZ-OE1 3.34Å; K201-E245 PolarHBondContact NZ-OE1 2.98Å; K201-I308 CarbonylContact O-C 3.52Å; K201-I308 VanDerWaalsContact O-CA 3.23Å; K201-I308 WeakPolarHBondContact O-CA 3.44Å; K201-E309 HydrophobicContact CB-CB 4.17Å; K201-E309 HydrophobicContact CB-CG 4.44Å; K201-E309 PolarHBondContact N-O 3.09Å; K201-E309 PolarHBondContact O-N 3.11Å; K201-I311 HydrophobicContact CD-CD1 4.02Å; K201-I311 VanDerWaalsContact CE-CD1 3.4Å; K201-I311 HydrophobicContact CG-CD1 3.84Å
202M91.7Very high84.2Confident0 Ų030.5 Ų30.50%019%0.185CC..EExtended strand (participates in β ladder)trans-118.7115.2175.8-172.3178.7-53.300109P206 P216 Q243 V244 L246 F261 F271 F306 I308M202-P206 VanDerWaalsContact SD-CD 3.59Å; M202-P206 HydrophobicContact SD-CG 4.07Å; M202-P216 HydrophobicContact CE-CB 4.24Å; M202-Q243 VanDerWaalsContact O-CA 3.28Å; M202-Q243 WeakPolarHBondContact O-CA 3.48Å; M202-V244 HydrophobicContact CB-CB 4.48Å; M202-V244 PolarHBondContact N-O 3.14Å; M202-V244 PolarHBondContact O-N 2.77Å; M202-L246 HydrophobicContact CE-CD1 3.91Å; M202-F261 HydrophobicContact CE-CD1 3.92Å; M202-F261 HydrophobicContact CE-CE1 4.23Å; M202-F271 HydrophobicContact CE-CE1 4.21Å; M202-F271 HydrophobicContact CE-CZ 3.91Å; M202-F306 HydrophobicContact CG-CE2 3.59Å; M202-F306 HydrophobicContact CG-CZ 4.12Å; M202-F306 HydrophobicContact SD-CE2 3.97Å; M202-F306 HydrophobicContact SD-CZ 4.37Å; M202-I308 HydrophobicContact CG-CG2 4.37Å
203N88Confident84.4Confident19 Ų1929.6 Ų29.610%0.10218%0.18CC..EExtended strand (participates in β ladder)trans-95.4122.1-176.9-62.7-40.6000110Q243 F306 S307N203-Q243 WeakPolarHBondContact OD1-CG 3.39Å; N203-Q243 PolarHBondContact OD1-NE2 3.41Å; N203-F306 WeakPolarHBondContact O-CA 3.03Å; N203-F306 WeakPolarHBondContact O-CD2 3.38Å; N203-S307 WeakPolarHBondContact CB-OG 3.5Å; N203-S307 PolarHBondContact N-O 3.06Å; N203-S307 PolarHBondContact ND2-OG 3.18Å; N203-S307 PolarHBondContact O-N 2.72Å
204S84.2Confident85Confident15 Ų1529.2 Ų29.211%0.10518%0.178CC..SBendtrans63.3138.4-165.4-168.10000113.2F306S204-F306 VanDerWaalsContact O-CD2 3.3Å; S204-F306 WeakPolarHBondContact O-CD2 3.19Å
205L85.9Confident85.5Confident2 Ų230.9 Ų30.91%0.0119%0.186CC..  trans-86.6135.2179.8-77171000113.4L235 T239 I240 V244L205-L235 HydrophobicContact CD1-CD1 3.54Å; L205-L235 HydrophobicContact CD2-CD1 3.57Å; L205-L235 HydrophobicContact CG-CD1 4.23Å; L205-T239 WeakPolarHBondContact CD1-O 3.42Å; L205-I240 WeakPolarHBondContact CB-O 3.42Å; L205-I240 PolarHBondContact N-O 3.46Å; L205-V244 HydrophobicContact CD1-CG2 4.5Å; L205-V244 HydrophobicContact CD2-CB 4.37Å; L205-V244 HydrophobicContact CD2-CG2 3.75Å; L205-V244 HydrophobicContact CG-CG2 4.4Å
206P88.6Confident86.1Confident0 Ų030.2 Ų30.20%018%0.183CC..  trans-70.9133.9168.4-20.934.3000112.4M202 F208 G213 C214 M270 H301 F302 F306M202-P206 VanDerWaalsContact SD-CD 3.59Å; M202-P206 HydrophobicContact SD-CG 4.07Å; P206-F208 HydrophobicContact CB-CD2 3.67Å; P206-F208 HydrophobicContact CB-CE2 3.72Å; P206-F208 PolarHBondContact O-N 3.2Å; P206-G213 CarbonylContact O-C 3.59Å; P206-G213 WeakPolarHBondContact O-CA 3.46Å; P206-C214 WeakPolarHBondContact O-CB 3.3Å; P206-C214 PolarHBondContact O-N 3.13Å; P206-M270 HydrophobicContact CB-CE 3.54Å; P206-M270 HydrophobicContact CG-CE 3.68Å; P206-H301 CarbonylContact C-O 3.52Å; P206-H301 WeakPolarHBondContact CA-O 3.4Å; P206-H301 WeakPolarHBondContact CB-O 3.34Å; P206-F302 HydrophobicContact CB-CD1 3.83Å; P206-F302 HydrophobicContact CB-CE1 3.78Å; P206-F302 HydrophobicContact CB-CG 4.5Å; P206-F302 HydrophobicContact CB-CZ 4.42Å; P206-F302 HydrophobicContact CG-CD1 3.7Å; P206-F302 HydrophobicContact CG-CE1 3.64Å; P206-F306 HydrophobicContact CG-CD2 4.03Å; P206-F306 HydrophobicContact CG-CE2 3.44Å; P206-F306 VanDerWaalsContact CG-CE2 3.44Å; P206-F306 HydrophobicContact CG-CZ 3.94Å
207N88.9Confident86.4Confident56 Ų5633.2 Ų33.230%0.29920%0.195SC..  trans-90.173.1-174.1-70.9-49.3000112.4G212 G213 H301N207-G212 WeakPolarHBondContact OD1-CA 2.98Å; N207-G213 PolarHBondContact OD1-N 2.89Å; N207-H301 PolarHBondContact N-O 3.4Å; N207-H301 PolarHBondContact O-CD2 2.89Å
208F88.5Confident86.7Confident47 Ų4733.2 Ų33.221%0.20620%0.195CC..  trans-97-15.8-179.4-81.7-102.6000114.8P206 G213 C214 N263 M270 H301 F302P206-F208 HydrophobicContact CB-CD2 3.67Å; P206-F208 HydrophobicContact CB-CE2 3.72Å; P206-F208 PolarHBondContact O-N 3.2Å; F208-G213 PolarHBondContact N-O 2.68Å; F208-C214 HydrophobicContact CB-CB 4.35Å; F208-N263 HydrophobicContact CB-CB 4.04Å; F208-N263 WeakPolarHBondContact CB-ND2 3.31Å; F208-N263 HydrophobicContact CG-CB 4.45Å; F208-M270 HydrophobicContact CD1-CG 4.04Å; F208-M270 HydrophobicContact CD2-CE 3.65Å; F208-M270 HydrophobicContact CD2-CG 4.12Å; F208-M270 HydrophobicContact CE1-CB 4.05Å; F208-M270 HydrophobicContact CE1-CG 3.9Å; F208-M270 HydrophobicContact CE2-CB 3.95Å; F208-M270 HydrophobicContact CE2-CE 3.79Å; F208-M270 HydrophobicContact CE2-CG 3.98Å; F208-M270 HydrophobicContact CG-CE 4.34Å; F208-M270 HydrophobicContact CG-CG 4.15Å; F208-M270 HydrophobicContact CZ-CB 3.65Å; F208-M270 HydrophobicContact CZ-CG 3.87Å; F208-H301 HydrophobicContact CD2-CB 3.87Å; F208-H301 HydrophobicContact CE2-CB 3.48Å; F208-H301 VanDerWaalsContact CE2-CB 3.48Å; F208-H301 HydrophobicContact CZ-CB 3.85Å; F208-F302 HydrophobicContact CE2-CD2 4.43Å; F208-F302 HydrophobicContact CE2-CE1 4.25Å; F208-F302 AromaticContact CE2-CE2 3.69Å; F208-F302 HydrophobicContact CE2-CE2 3.69Å; F208-F302 AromaticContact CE2-CZ 3.58Å; F208-F302 HydrophobicContact CE2-CZ 3.58Å; F208-F302 AromaticContact CZ-CE2 3.71Å; F208-F302 HydrophobicContact CZ-CE2 3.71Å; F208-F302 AromaticContact CZ-CZ 3.77Å; F208-F302 HydrophobicContact CZ-CZ 3.77Å
209N85.3Confident86.9Confident38 Ų3832.1 Ų32.120%0.20319%0.187CC..SBendtrans-95.5154.6175.7-67.7-28.6000111.3G211 G212 G213 C214 N263 N265N209-G211 PolarHBondContact O-N 3.46Å; N209-G212 PolarHBondContact O-N 2.88Å; N209-G213 WeakPolarHBondContact CB-O 3.46Å; N209-G213 PolarHBondContact N-O 2.63Å; N209-C214 WeakPolarHBondContact ND2-CA 3.13Å; N209-N263 PolarHBondContact OD1-ND2 2.96Å; N209-N265 PolarHBondContact OD1-ND2 2.73Å
210I77.8Confident86.9Confident190 Ų19030 Ų3097%0.97418%0.177SC*.THydrogen-bonded Turntrans-58.8-32.4-174.4-61.6173.2000112.9
211G71.5Confident86.5Confident78 Ų7831.4 Ų31.480%0.80419%0.185SC*.THydrogen-bonded Turntrans-95.320.4176.600000114.8N209N209-G211 PolarHBondContact O-N 3.46Å
212G77.1Confident86.3Confident27 Ų2730.5 Ų30.528%0.27818%0.182SC..SBendtrans82.6167.9-170.800000113.7N207 N209N207-G212 WeakPolarHBondContact OD1-CA 2.98Å; N209-G212 PolarHBondContact O-N 2.88Å
213G82.4Confident85.8Confident6 Ų637.4 Ų37.46%0.06221%0.214CC..SBendtrans62.9-168.1-177.100000115.2P206 N207 F208 N209P206-G213 CarbonylContact O-C 3.59Å; P206-G213 WeakPolarHBondContact O-CA 3.46Å; N207-G213 PolarHBondContact OD1-N 2.89Å; F208-G213 PolarHBondContact N-O 2.68Å; N209-G213 WeakPolarHBondContact CB-O 3.46Å; N209-G213 PolarHBondContact N-O 2.63Å
214C88.3Confident85.3Confident5 Ų540.2 Ų40.23%0.03425%0.247CC..  trans-144.3168.2178.360.40000110.6P206 F208 N209 P216 L235 N263 M270P206-C214 WeakPolarHBondContact O-CB 3.3Å; P206-C214 PolarHBondContact O-N 3.13Å; F208-C214 HydrophobicContact CB-CB 4.35Å; N209-C214 WeakPolarHBondContact ND2-CA 3.13Å; C214-P216 WeakPolarHBondContact O-CD 3.35Å; C214-L235 WeakPolarHBondContact O-CD1 3.25Å; C214-N263 HydrophobicContact CB-CB 4.21Å; C214-M270 HydrophobicContact CB-CE 4.09Å
215E90Very high84.9Confident35 Ų3545.1 Ų45.116%0.16427%0.267CS..  trans-108.987.7160.2-75.1-179.7-113.700107V233 N263 R264E215-V233 WeakPolarHBondContact CA-O 3.48Å; E215-N263 PolarHBondContact N-OD1 2.73Å; E215-R264 HydrophobicContact CB-CB 3.81Å; E215-R264 PolarHBondContact O-N 3.01Å; E215-R264 IonicContact OE1-NH1 3.73Å; E215-R264 PolarHBondContact OE1-NH1 2.93Å; E215-R264 WeakPolarHBondContact OE2-CD 3.41Å; E215-R264 IonicContact OE2-CZ 3.76Å; E215-R264 IonicContact OE2-NE 3.05Å; E215-R264 IonicContact OE2-NH1 3.72Å; E215-R264 PolarHBondContact OE2-NH1 3.47Å
216P90.9Very high84.5Confident0 Ų047.3 Ų47.30%028%0.282CS..EExtended strand (participates in β ladder)trans-77.3140-169.530.3-33.2000111.8M202 C214 P232 V233 V244 F262M202-P216 HydrophobicContact CE-CB 4.24Å; C214-P216 WeakPolarHBondContact O-CD 3.35Å; P216-P232 WeakPolarHBondContact O-CA 3.46Å; P216-V233 HydrophobicContact CG-CB 4.25Å; P216-V233 PolarHBondContact O-N 3.1Å; P216-V244 HydrophobicContact CG-CG1 4.26Å; P216-F262 CarbonylContact C-O 3.51Å; P216-F262 WeakPolarHBondContact CA-O 3.35Å
217Y89.2Confident84Confident63 Ų6350.2 Ų50.225%0.24730%0.3CS..EExtended strand (participates in β ladder)trans-136.7167.8159.367.9-79.5000109.3S230 P232 F262Y217-S230 WeakPolarHBondContact CA-OG 3.43Å; Y217-P232 HydrophobicContact CD1-CB 4.46Å; Y217-P232 HydrophobicContact CD1-CG 3.91Å; Y217-P232 HydrophobicContact CG-CG 4.15Å; Y217-F262 HydrophobicContact CD1-CB 3.75Å; Y217-F262 HydrophobicContact CD2-CB 4.07Å; Y217-F262 HydrophobicContact CD2-CD2 4.26Å; Y217-F262 HydrophobicContact CD2-CG 4.4Å; Y217-F262 HydrophobicContact CE1-CB 3.31Å; Y217-F262 HydrophobicContact CE1-CG 4.25Å; Y217-F262 HydrophobicContact CE2-CB 3.66Å; Y217-F262 HydrophobicContact CE2-CD1 4.39Å; Y217-F262 AromaticContact CE2-CD2 3.88Å; Y217-F262 HydrophobicContact CE2-CD2 3.88Å; Y217-F262 AromaticContact CE2-CG 3.76Å; Y217-F262 HydrophobicContact CE2-CG 3.76Å; Y217-F262 HydrophobicContact CG-CB 4.11Å; Y217-F262 AromaticContact CZ-CG 3.68Å; Y217-F262 PolarHBondContact N-O 2.86Å; Y217-F262 PolarHBondContact O-N 2.88Å
218L92.5Very high83.5Confident0 Ų049.8 Ų49.80%030%0.295CS..EExtended strand (participates in β ladder)trans-135.5159.9179.969.692.6000112.4I200 I220 F228 Y229 S230 L246 I259 Q260 F261I200-L218 HydrophobicContact CD1-CD2 3.99Å; L218-I220 HydrophobicContact CD1-CD1 3.96Å; L218-I220 HydrophobicContact CD1-CG1 3.53Å; L218-F228 HydrophobicContact CD1-CD1 3.71Å; L218-F228 HydrophobicContact CD1-CE1 3.9Å; L218-F228 HydrophobicContact CG-CE1 4.49Å; L218-Y229 VanDerWaalsContact O-CA 3.31Å; L218-Y229 WeakPolarHBondContact O-CA 3.29Å; L218-S230 PolarHBondContact N-OG 3.44Å; L218-S230 PolarHBondContact O-N 2.89Å; L218-L246 HydrophobicContact CD2-CB 4.06Å; L218-L246 HydrophobicContact CD2-CD1 4.14Å; L218-L246 HydrophobicContact CD2-CD2 4.42Å; L218-L246 HydrophobicContact CD2-CG 4.44Å; L218-I259 HydrophobicContact CB-CG2 4.49Å; L218-I259 HydrophobicContact CD1-CG2 4.25Å; L218-Q260 CarbonylContact C-O 3.58Å; L218-Q260 WeakPolarHBondContact CA-O 3.47Å; L218-Q260 WeakPolarHBondContact CB-O 3.48Å; L218-F261 HydrophobicContact CB-CD1 3.98Å; L218-F261 HydrophobicContact CB-CE1 4.27Å; L218-F261 HydrophobicContact CB-CG 4.36Å; L218-F261 HydrophobicContact CD2-CD1 4.39Å; L218-F261 HydrophobicContact CD2-CE1 3.95Å
219S87.8Confident83.2Confident4 Ų454.6 Ų54.63%0.02831%0.313CS..EExtended strand (participates in β ladder)trans-123.8138.1166-178.50000108.6S226 F228 Y229 Q260S219-S226 PolarHBondContact OG-OG 3.02Å; S219-F228 VanDerWaalsContact CA-O 3.31Å; S219-F228 WeakPolarHBondContact CA-O 3.44Å; S219-Y229 VanDerWaalsContact CB-CE1 3.48Å; S219-Y229 VanDerWaalsContact OG-CE1 3.25Å; S219-Y229 WeakPolarHBondContact OG-CE1 3.37Å; S219-Q260 PolarHBondContact N-O 3.31Å; S219-Q260 PolarHBondContact O-N 3.08Å
220I89.4Confident83Confident0 Ų053.6 Ų53.60%031%0.309CS..EExtended strand (participates in β ladder)trans-109.3135.7170.1-52.3173.8000108.1L197 L218 S226 V227 F228 I251 L253 V257 I259L197-I220 HydrophobicContact CD2-CD1 3.83Å; L218-I220 HydrophobicContact CD1-CD1 3.96Å; L218-I220 HydrophobicContact CD1-CG1 3.53Å; I220-S226 CarbonylContact O-C 3.57Å; I220-S226 VanDerWaalsContact O-CA 3.28Å; I220-S226 WeakPolarHBondContact O-CA 3.4Å; I220-S226 PolarHBondContact O-OG 3.39Å; I220-S226 VanDerWaalsContact O-OG 3.09Å; I220-V227 HydrophobicContact CB-CG2 4.23Å; I220-V227 HydrophobicContact CG2-CG2 4.07Å; I220-V227 PolarHBondContact O-N 3.37Å; I220-F228 HydrophobicContact CB-CB 4.21Å; I220-F228 HydrophobicContact CD1-CB 4.23Å; I220-F228 HydrophobicContact CD1-CD1 3.97Å; I220-F228 HydrophobicContact CD1-CG 4.44Å; I220-F228 HydrophobicContact CG1-CB 4.33Å; I220-F228 HydrophobicContact CG1-CD1 4.23Å; I220-F228 PolarHBondContact N-O 3.45Å; I220-F228 PolarHBondContact O-N 2.94Å; I220-I251 HydrophobicContact CD1-CG2 3.91Å; I220-L253 HydrophobicContact CG2-CD2 3.76Å; I220-V257 HydrophobicContact CG2-CG1 3.79Å; I220-I259 HydrophobicContact CG1-CG1 4.32Å; I220-I259 HydrophobicContact CG1-CG2 4.29Å; I220-I259 HydrophobicContact CG2-CG1 4.44Å
221V86.8Confident83Confident30 Ų3052.9 Ų52.918%0.18230%0.299CS..EExtended strand (participates in β ladder)trans-127.2130.7-178.7179.50000108.4K225 Q258V221-K225 VanDerWaalsContact CA-O 3.31Å; V221-K225 WeakPolarHBondContact CA-O 3.32Å; V221-Q258 HydrophobicContact CB-CB 4.41Å; V221-Q258 PolarHBondContact N-O 3.01Å; V221-Q258 PolarHBondContact O-N 3.12Å
222Q87Confident83.7Confident25 Ų2551.8 Ų51.812%0.11728%0.278CS..EExtended strand (participates in β ladder)trans-140.3150.1168.164.5-172.2-12.400109.1G224 K225 V227 L252 L253 V254 D256Q222-G224 PolarHBondContact O-N 3.15Å; Q222-G224 VanDerWaalsContact O-N 3.09Å; Q222-K225 PolarHBondContact N-O 3.02Å; Q222-K225 PolarHBondContact O-N 3.1Å; Q222-V227 HydrophobicContact CG-CB 4.5Å; Q222-V227 HydrophobicContact CG-CG1 3.81Å; Q222-V227 HydrophobicContact CG-CG2 3.9Å; Q222-L252 PolarHBondContact NE2-O 2.87Å; Q222-L253 VanDerWaalsContact OE1-CA 3.28Å; Q222-V254 PolarHBondContact OE1-O 2.86Å; Q222-D256 WeakPolarHBondContact CA-O 3.35Å
223Q81.9Confident84.1Confident146 Ų14652.5 Ų52.568%0.68228%0.277SS*.THydrogen-bonded Turntrans51.634.2-177.2-52.8178.51.400113.6K225Q223-K225 PolarHBondContact O-N 2.91Å
224G77.4Confident84Confident77 Ų7760.3 Ų60.379%0.79431%0.309SS*.THydrogen-bonded Turntrans71.12.9-176.900000115.9Q222Q222-G224 PolarHBondContact O-N 3.15Å; Q222-G224 VanDerWaalsContact O-N 3.09Å
225K75.4Confident83.4Confident119 Ų11962.5 Ų62.552%0.51732%0.32SS..EExtended strand (participates in β ladder)trans-113.7137.4-179.7-65.2175.1-176.3172.90110.3V221 Q222 Q223 V227V221-K225 VanDerWaalsContact CA-O 3.31Å; V221-K225 WeakPolarHBondContact CA-O 3.32Å; Q222-K225 PolarHBondContact N-O 3.02Å; Q222-K225 PolarHBondContact O-N 3.1Å; Q223-K225 PolarHBondContact O-N 2.91Å; K225-V227 PolarHBondContact O-N 3.12Å
226S77.1Confident82.4Confident47 Ų4769.2 Ų69.233%0.32935%0.349SS..EExtended strand (participates in β ladder)trans-75.4126.4170.1-174.40000110.1S219 I220 Y229S219-S226 PolarHBondContact OG-OG 3.02Å; I220-S226 CarbonylContact O-C 3.57Å; I220-S226 VanDerWaalsContact O-CA 3.28Å; I220-S226 WeakPolarHBondContact O-CA 3.4Å; I220-S226 PolarHBondContact O-OG 3.39Å; I220-S226 VanDerWaalsContact O-OG 3.09Å; S226-Y229 WeakPolarHBondContact OG-CE2 3.25Å; S226-Y229 VanDerWaalsContact OG-CZ 3.28Å; S226-Y229 PolarHBondContact OG-OH 2.91Å
227V77.8Confident80.8Confident62 Ų6279.8 Ų79.838%0.37639%0.394SS..EExtended strand (participates in β ladder)trans-110.6-18-173.8-720000113.1I220 Q222 K225 I251I220-V227 HydrophobicContact CB-CG2 4.23Å; I220-V227 HydrophobicContact CG2-CG2 4.07Å; I220-V227 PolarHBondContact O-N 3.37Å; Q222-V227 HydrophobicContact CG-CB 4.5Å; Q222-V227 HydrophobicContact CG-CG1 3.81Å; Q222-V227 HydrophobicContact CG-CG2 3.9Å; K225-V227 PolarHBondContact O-N 3.12Å; V227-I251 HydrophobicContact CB-CD1 3.9Å; V227-I251 HydrophobicContact CG2-CD1 3.61Å
228F80.1Confident79.3Confident46 Ų4680 Ų8020%0.20242%0.416CS..EExtended strand (participates in β ladder)trans-148.5150.4174.9179.6-102.3000112.2L218 S219 I220 C248 I251L218-F228 HydrophobicContact CD1-CD1 3.71Å; L218-F228 HydrophobicContact CD1-CE1 3.9Å; L218-F228 HydrophobicContact CG-CE1 4.49Å; S219-F228 VanDerWaalsContact CA-O 3.31Å; S219-F228 WeakPolarHBondContact CA-O 3.44Å; I220-F228 HydrophobicContact CB-CB 4.21Å; I220-F228 HydrophobicContact CD1-CB 4.23Å; I220-F228 HydrophobicContact CD1-CD1 3.97Å; I220-F228 HydrophobicContact CD1-CG 4.44Å; I220-F228 HydrophobicContact CG1-CB 4.33Å; I220-F228 HydrophobicContact CG1-CD1 4.23Å; I220-F228 PolarHBondContact N-O 3.45Å; I220-F228 PolarHBondContact O-N 2.94Å; F228-C248 HydrophobicContact CE1-CB 4.39Å; F228-C248 WeakPolarHBondContact CE2-O 3.37Å; F228-I251 HydrophobicContact CB-CD1 3.57Å
229Y80.7Confident77.8Confident149 Ų14981.2 Ų81.258%0.58442%0.423SS*.EExtended strand (participates in β ladder)trans-137.4125.5166.6-72.1-88.9000109.5L218 S219 S226L218-Y229 VanDerWaalsContact O-CA 3.31Å; L218-Y229 WeakPolarHBondContact O-CA 3.29Å; S219-Y229 VanDerWaalsContact CB-CE1 3.48Å; S219-Y229 VanDerWaalsContact OG-CE1 3.25Å; S219-Y229 WeakPolarHBondContact OG-CE1 3.37Å; S226-Y229 WeakPolarHBondContact OG-CE2 3.25Å; S226-Y229 VanDerWaalsContact OG-CZ 3.28Å; S226-Y229 PolarHBondContact OG-OH 2.91Å
230S82Confident76.3Confident17 Ų1783.7 Ų83.712%0.11944%0.436CS..PPolyproline II helixtrans-79.5163.1168.978.90000111.3Y217 L218Y217-S230 WeakPolarHBondContact CA-OG 3.43Å; L218-S230 PolarHBondContact N-OG 3.44Å; L218-S230 PolarHBondContact O-N 2.89Å
231K77.6Confident74.7Confident174 Ų17491.7 Ų91.776%0.75747%0.473SS*.PPolyproline II helixtrans-83.2148.2169.4-67.4-177.7179.1-178.80110.1V233K231-V233 PolarHBondContact O-N 2.96Å; K231-V233 VanDerWaalsContact O-N 3.12Å
232P85.9Confident73.7Confident55 Ų5596 Ų9636%0.35749%0.491SS..PPolyproline II helixtrans-54.7116.7170.7-26.234.6000112.2P216 Y217 K234 R264P216-P232 WeakPolarHBondContact O-CA 3.46Å; Y217-P232 HydrophobicContact CD1-CB 4.46Å; Y217-P232 HydrophobicContact CD1-CG 3.91Å; Y217-P232 HydrophobicContact CG-CG 4.15Å; P232-K234 PolarHBondContact O-N 3.11Å; P232-R264 HydrophobicContact CB-CB 4.42Å
233V85.7Confident73.3Confident43 Ų43100.3 Ų100.326%0.26151%0.511SS..PPolyproline II helixtrans-74.7120.2176.3-174.50000108.4E215 P216 K231 L235 V244 L246E215-V233 WeakPolarHBondContact CA-O 3.48Å; P216-V233 HydrophobicContact CG-CB 4.25Å; P216-V233 PolarHBondContact O-N 3.1Å; K231-V233 PolarHBondContact O-N 2.96Å; K231-V233 VanDerWaalsContact O-N 3.12Å; V233-L235 HydrophobicContact CG1-CD2 3.63Å; V233-L235 HydrophobicContact CG1-CG 4.42Å; V233-V244 HydrophobicContact CG1-CG1 4.26Å; V233-L246 HydrophobicContact CG2-CD2 3.54Å
234K79.7Confident73.5Confident170 Ų17093.7 Ų93.774%0.73948%0.481SS*.  trans-86.8109.8176-69.6-176.6-179.8178.80109.8P232P232-K234 PolarHBondContact O-N 3.11Å
235L76.9Confident74.1Confident51 Ų5195 Ų9527%0.26747%0.466SS..PPolyproline II helixtrans-91.3151-179.6-54.9177000111L205 C214 V233 V244L205-L235 HydrophobicContact CD1-CD1 3.54Å; L205-L235 HydrophobicContact CD2-CD1 3.57Å; L205-L235 HydrophobicContact CG-CD1 4.23Å; C214-L235 WeakPolarHBondContact O-CD1 3.25Å; V233-L235 HydrophobicContact CG1-CD2 3.63Å; V233-L235 HydrophobicContact CG1-CG 4.42Å; L235-V244 HydrophobicContact CD1-CG2 3.8Å; L235-V244 HydrophobicContact CD2-CG1 4.25Å; L235-V244 HydrophobicContact CD2-CG2 3.52Å; L235-V244 HydrophobicContact CG-CG2 4.34Å
236K68Low74.7Confident176 Ų17689.4 Ų89.477%0.76544%0.442SS*.PPolyproline II helixtrans-72.9144.8176.2-66.8176.9-178.7174.60109G238 T239K236-G238 PolarHBondContact O-N 3.47Å; K236-T239 HydrophobicContact CB-CG2 3.82Å; K236-T239 PolarHBondContact O-N 2.96Å; K236-T239 PolarHBondContact O-OG1 3.31Å; K236-T239 VanDerWaalsContact O-OG1 3.1Å
237K58.7Low75.1Confident221 Ų22192.5 Ų92.596%0.96146%0.455SS*.THydrogen-bonded Turntrans-58.1129.9175.3-72.5-175175.5-177.50109.6
238G57.7Low75.2Confident67 Ų6789.6 Ų89.669%0.69144%0.437SS*.THydrogen-bonded Turntrans97.5-8.1178.200000116.3K236 I240K236-G238 PolarHBondContact O-N 3.47Å; G238-I240 PolarHBondContact O-N 2.76Å
239T61.3Low74.5Confident27 Ų2788.8 Ų88.817%0.16644%0.441CS..  trans-77.533.4-175.362.90000114.9L205 K236 H241 Q242L205-T239 WeakPolarHBondContact CD1-O 3.42Å; K236-T239 HydrophobicContact CB-CG2 3.82Å; K236-T239 PolarHBondContact O-N 2.96Å; K236-T239 PolarHBondContact O-OG1 3.31Å; K236-T239 VanDerWaalsContact O-OG1 3.1Å; T239-H241 PolarHBondContact O-N 3.25Å; T239-H241 VanDerWaalsContact O-N 3.13Å; T239-Q242 PolarHBondContact O-N 2.91Å; T239-Q242 VanDerWaalsContact O-N 3.09Å
240I55.6Low74.5Confident56 Ų5683.2 Ų83.229%0.28742%0.422SS..THydrogen-bonded Turntrans-58.1-31.7-169.6-59.7176000112.7L205 G238L205-I240 WeakPolarHBondContact CB-O 3.42Å; L205-I240 PolarHBondContact N-O 3.46Å; G238-I240 PolarHBondContact O-N 2.76Å
241H56.1Low74.2Confident168 Ų16883.5 Ų83.578%0.77842%0.422SS*.THydrogen-bonded Turntrans-98.44-178-60.1-72.8000114.8T239T239-H241 PolarHBondContact O-N 3.25Å; T239-H241 VanDerWaalsContact O-N 3.13Å
242Q64.6Low74.3Confident119 Ų11975.9 Ų75.956%0.55639%0.389SS*.SBendtrans-84.4148.2178.5-71.7-171.1-3900112.1T239T239-Q242 PolarHBondContact O-N 2.91Å; T239-Q242 VanDerWaalsContact O-N 3.09Å
243Q78.8Confident74.2Confident116 Ų11673.3 Ų73.354%0.54237%0.372SS..  trans-65.8146.1165.7-62176.6-63.600109.6M202 N203M202-Q243 VanDerWaalsContact O-CA 3.28Å; M202-Q243 WeakPolarHBondContact O-CA 3.48Å; N203-Q243 WeakPolarHBondContact OD1-CG 3.39Å; N203-Q243 PolarHBondContact OD1-NE2 3.41Å
244V86.8Confident74.3Confident8 Ų871.9 Ų71.95%0.04836%0.364CS..EExtended strand (participates in β ladder)trans-121.7125171.71700000110.4K201 M202 L205 P216 V233 L235 L246K201-V244 CarbonylContact C-O 3.47Å; M202-V244 HydrophobicContact CB-CB 4.48Å; M202-V244 PolarHBondContact N-O 3.14Å; M202-V244 PolarHBondContact O-N 2.77Å; L205-V244 HydrophobicContact CD1-CG2 4.5Å; L205-V244 HydrophobicContact CD2-CB 4.37Å; L205-V244 HydrophobicContact CD2-CG2 3.75Å; L205-V244 HydrophobicContact CG-CG2 4.4Å; P216-V244 HydrophobicContact CG-CG1 4.26Å; V233-V244 HydrophobicContact CG1-CG1 4.26Å; L235-V244 HydrophobicContact CD1-CG2 3.8Å; L235-V244 HydrophobicContact CD2-CG1 4.25Å; L235-V244 HydrophobicContact CD2-CG2 3.52Å; L235-V244 HydrophobicContact CG-CG2 4.34Å; V244-L246 HydrophobicContact CG1-CG 4.46Å
245E89Confident74.7Confident103 Ų10365.9 Ų65.948%0.48134%0.34SS..EExtended strand (participates in β ladder)trans-96.4133.4179.7-60.4-175150.800109.8M199 K201M199-E245 HydrophobicContact SD-CB 3.86Å; M199-E245 HydrophobicContact SD-CG 4.07Å; K201-E245 HydrophobicContact CD-CG 4.22Å; K201-E245 WeakPolarHBondContact CD-OE1 3.32Å; K201-E245 WeakPolarHBondContact CE-OE1 3.37Å; K201-E245 HydrophobicContact CG-CG 4.19Å; K201-E245 IonicContact NZ-OE1 3.34Å; K201-E245 PolarHBondContact NZ-OE1 2.98Å
246L88.7Confident75.5Confident3 Ų364.8 Ų64.82%0.01633%0.334CS..EExtended strand (participates in β ladder)trans-123.291.9-176.5-73.2154.9000107.2I200 M202 L218 V233 V244 C248 F261I200-L246 HydrophobicContact CB-CB 4.26Å; I200-L246 PolarHBondContact N-O 3.04Å; I200-L246 WeakPolarHBondContact O-CB 3.45Å; I200-L246 PolarHBondContact O-N 3.24Å; M202-L246 HydrophobicContact CE-CD1 3.91Å; L218-L246 HydrophobicContact CD2-CB 4.06Å; L218-L246 HydrophobicContact CD2-CD1 4.14Å; L218-L246 HydrophobicContact CD2-CD2 4.42Å; L218-L246 HydrophobicContact CD2-CG 4.44Å; V233-L246 HydrophobicContact CG2-CD2 3.54Å; V244-L246 HydrophobicContact CG1-CG 4.46Å; L246-C248 PolarHBondContact O-N 2.91Å; L246-C248 PolarHBondContact O-SG 2.89Å; L246-F261 HydrophobicContact CD1-CD1 4.43Å; L246-F261 HydrophobicContact CD1-CE1 4.12Å
247D85.4Confident76.7Confident112 Ų11256.5 Ų56.560%0.59930%0.299SS*.EExtended strand (participates in β ladder)trans-52.2123168.1171.319.7000109.8G249D247-G249 PolarHBondContact OD1-N 3.45Å
248C79.5Confident78.5Confident1 Ų147.2 Ų47.21%0.00726%0.259CS..EExtended strand (participates in β ladder)trans-105.43.1179.5-64.80000112.8L197 S198 F228 L246 N250 I251L197-C248 HydrophobicContact CD2-CB 4.15Å; L197-C248 HydrophobicContact CG-CB 4.23Å; S198-C248 WeakPolarHBondContact O-CA 3.03Å; S198-C248 WeakPolarHBondContact O-CB 3.43Å; S198-C248 PolarHBondContact O-N 2.91Å; F228-C248 HydrophobicContact CE1-CB 4.39Å; F228-C248 WeakPolarHBondContact CE2-O 3.37Å; L246-C248 PolarHBondContact O-N 2.91Å; L246-C248 PolarHBondContact O-SG 2.89Å; C248-N250 VanDerWaalsContact C-N 3.32Å; C248-N250 PolarHBondContact O-N 3.18Å; C248-I251 HydrophobicContact CB-CG2 4.14Å
249G66.6Low80.2Confident28 Ų2844 Ų4429%0.28923%0.226SC..EExtended strand (participates in β ladder)trans68.325.3173.400000114.8D247D247-G249 PolarHBondContact OD1-N 3.45Å
250N79.5Confident81.8Confident33 Ų3344.8 Ų44.818%0.17623%0.227CC..EExtended strand (participates in β ladder)trans56.551.1-177.4-58.4-35.6000112.3V196 L197 S198 C248 L313 P454V196-N250 HydrophobicContact CG1-CB 3.95Å; L197-N250 CarbonylContact O-C 3.57Å; L197-N250 VanDerWaalsContact O-CA 3.29Å; L197-N250 WeakPolarHBondContact O-CA 3.21Å; L197-N250 PolarHBondContact O-N 3.02Å; S198-N250 WeakPolarHBondContact CA-OD1 3.14Å; S198-N250 WeakPolarHBondContact CB-OD1 3.49Å; S198-N250 PolarHBondContact OG-OD1 3.44Å; C248-N250 VanDerWaalsContact C-N 3.32Å; C248-N250 PolarHBondContact O-N 3.18Å; N250-L313 HydrophobicContact CB-CD1 4.44Å; N250-P454 HydrophobicContact CB-CB 4.04Å; N250-P454 HydrophobicContact CB-CG 3.96Å
251I76.3Confident83.7Confident22 Ų2242.1 Ų42.111%0.11321%0.213CC..EExtended strand (participates in β ladder)trans-74.4135-179.4178.3163.2000112.2L197 I220 V227 F228 C248 L253L197-I251 HydrophobicContact CB-CG2 4.05Å; L197-I251 HydrophobicContact CD2-CG2 4.33Å; L197-I251 PolarHBondContact N-O 3.37Å; L197-I251 PolarHBondContact O-N 2.92Å; I220-I251 HydrophobicContact CD1-CG2 3.91Å; V227-I251 HydrophobicContact CB-CD1 3.9Å; V227-I251 HydrophobicContact CG2-CD1 3.61Å; F228-I251 HydrophobicContact CB-CD1 3.57Å; C248-I251 HydrophobicContact CB-CG2 4.14Å; I251-L253 HydrophobicContact CD1-CD2 4.2Å; I251-L253 HydrophobicContact CG1-CD2 4Å; I251-L253 HydrophobicContact CG2-CD2 4.3Å
252L78.8Confident85.5Confident15 Ų1535.7 Ų35.78%0.07918%0.183CC..EExtended strand (participates in β ladder)trans-82.5124.5174.6-58.1174000111.8T194 V196 Q222 S455 I456 W465T194-L252 HydrophobicContact CG2-CB 4.16Å; T194-L252 HydrophobicContact CG2-CD2 4.04Å; V196-L252 HydrophobicContact CB-CD2 4.03Å; V196-L252 HydrophobicContact CG1-CD2 3.84Å; V196-L252 HydrophobicContact CG2-CD2 3.57Å; Q222-L252 PolarHBondContact NE2-O 2.87Å; L252-S455 WeakPolarHBondContact CD1-O 3.44Å; L252-I456 HydrophobicContact CD1-CB 3.34Å; L252-I456 HydrophobicContact CD1-CD1 3.61Å; L252-I456 HydrophobicContact CD1-CG1 3.43Å; L252-I456 VanDerWaalsContact CD1-CG1 3.43Å; L252-W465 HydrophobicContact CD1-CE3 3.54Å; L252-W465 HydrophobicContact CD1-CZ3 3.59Å; L252-W465 HydrophobicContact CD2-CD2 4.15Å; L252-W465 HydrophobicContact CD2-CE3 3.72Å; L252-W465 HydrophobicContact CD2-CH2 3.81Å; L252-W465 HydrophobicContact CD2-CZ2 4.23Å; L252-W465 HydrophobicContact CD2-CZ3 3.54Å; L252-W465 HydrophobicContact CG-CE3 4.28Å; L252-W465 HydrophobicContact CG-CZ3 4.23Å
253L85.4Confident86.8Confident0 Ų030 Ų300%016%0.157CC..EExtended strand (participates in β ladder)trans-118137.7-177.4-57.4180000109.7T194 K195 L197 I220 Q222 I251 V257 F275 T277 F312T194-L253 CarbonylContact C-O 3.52Å; T194-L253 VanDerWaalsContact CA-O 3.31Å; T194-L253 WeakPolarHBondContact CA-O 3.36Å; K195-L253 PolarHBondContact N-O 2.85Å; K195-L253 PolarHBondContact O-N 2.76Å; L197-L253 HydrophobicContact CB-CD1 3.61Å; L197-L253 HydrophobicContact CB-CG 4.29Å; L197-L253 HydrophobicContact CD2-CD1 3.91Å; L197-L253 HydrophobicContact CG-CD1 4.33Å; I220-L253 HydrophobicContact CG2-CD2 3.76Å; Q222-L253 VanDerWaalsContact OE1-CA 3.28Å; I251-L253 HydrophobicContact CD1-CD2 4.2Å; I251-L253 HydrophobicContact CG1-CD2 4Å; I251-L253 HydrophobicContact CG2-CD2 4.3Å; L253-V257 HydrophobicContact CB-CG2 3.88Å; L253-V257 HydrophobicContact CD1-CG1 4.22Å; L253-V257 HydrophobicContact CD1-CG2 4.47Å; L253-V257 HydrophobicContact CD2-CG1 4.3Å; L253-V257 HydrophobicContact CD2-CG2 4.49Å; L253-F275 HydrophobicContact CD1-CZ 3.95Å; L253-T277 HydrophobicContact CB-CG2 4.09Å; L253-F312 HydrophobicContact CD1-CE1 4.44Å
254V86.3Confident87.3Confident14 Ų1431 Ų319%0.08516%0.156CC..EExtended strand (participates in β ladder)trans-143.9135.4-178.8-163.40000110.3T194 Q222 F485T194-V254 HydrophobicContact CG2-CG2 4.05Å; Q222-V254 PolarHBondContact OE1-O 2.86Å; V254-F485 HydrophobicContact CG2-CD2 4.27Å; V254-F485 HydrophobicContact CG2-CE2 4.4Å
255N89.4Confident87.2Confident44 Ų4435.3 Ų35.324%0.23518%0.178CC..SBendtrans57.9-130.6-179.8-57-31000112.1S192 V257 H276 T277S192-N255 WeakPolarHBondContact CA-OD1 3.3Å; N255-V257 PolarHBondContact O-N 2.81Å; N255-H276 WeakPolarHBondContact CA-NE2 3.49Å; N255-H276 VanDerWaalsContact O-CA 3.32Å; N255-H276 WeakPolarHBondContact O-CA 3.45Å; N255-T277 PolarHBondContact N-OG1 3.4Å; N255-T277 PolarHBondContact O-N 3.01Å
256D93.6Very high86.9Confident28 Ų2832.2 Ų32.215%0.1517%0.168CC..EExtended strand (participates in β ladder)trans-74.2112-175.7-71.1-60000113.2T96 L97 Y173 Q222 H276T96-D256 VanDerWaalsContact CA-OD2 3.22Å; T96-D256 WeakPolarHBondContact CA-OD2 3.46Å; T96-D256 WeakPolarHBondContact CB-OD2 3.17Å; T96-D256 HydrophobicContact CG2-CB 4Å; T96-D256 WeakPolarHBondContact CG2-OD2 3.36Å; L97-D256 PolarHBondContact N-OD2 3.19Å; Y173-D256 WeakPolarHBondContact CE1-OD1 3.44Å; Y173-D256 PolarHBondContact OH-OD1 2.86Å; Q222-D256 WeakPolarHBondContact CA-O 3.35Å; D256-H276 IonicContact OD1-CD2 2.65Å; D256-H276 PolarHBondContact OD1-CD2 2.71Å; D256-H276 IonicContact OD2-CD2 3.02Å
257V93.3Very high86.3Confident2 Ų242.7 Ų42.71%0.01221%0.214CC..EExtended strand (participates in β ladder)trans-113.1136.5179.7-176.10000110.3I220 L253 N255 I259 C274 F275 T277I220-V257 HydrophobicContact CG2-CG1 3.79Å; L253-V257 HydrophobicContact CB-CG2 3.88Å; L253-V257 HydrophobicContact CD1-CG1 4.22Å; L253-V257 HydrophobicContact CD1-CG2 4.47Å; L253-V257 HydrophobicContact CD2-CG1 4.3Å; L253-V257 HydrophobicContact CD2-CG2 4.49Å; N255-V257 PolarHBondContact O-N 2.81Å; V257-I259 HydrophobicContact CG1-CG1 4.27Å; V257-C274 CarbonylContact O-C 3.05Å; V257-C274 WeakPolarHBondContact O-CA 3.35Å; V257-F275 HydrophobicContact CB-CD1 4.11Å; V257-F275 HydrophobicContact CB-CD2 4.32Å; V257-F275 HydrophobicContact CB-CE1 3.78Å; V257-F275 HydrophobicContact CB-CE2 4.01Å; V257-F275 HydrophobicContact CB-CG 4.4Å; V257-F275 HydrophobicContact CB-CZ 3.75Å; V257-F275 HydrophobicContact CG1-CD1 4.33Å; V257-F275 HydrophobicContact CG1-CE1 3.61Å; V257-F275 HydrophobicContact CG1-CE2 4.46Å; V257-F275 HydrophobicContact CG1-CZ 3.71Å; V257-F275 HydrophobicContact CG2-CD2 4.49Å; V257-F275 HydrophobicContact CG2-CE2 3.95Å; V257-F275 HydrophobicContact CG2-CZ 3.99Å; V257-F275 PolarHBondContact N-O 3.49Å; V257-F275 PolarHBondContact O-N 3.28Å; V257-T277 HydrophobicContact CG2-CG2 3.96Å
258Q95.4Very high86.2Confident26 Ų2639.4 Ų39.412%0.12121%0.206CC..EExtended strand (participates in β ladder)trans-121.9127.5165.3173.2175.388.500110.6C93 V221 Q260 C274C93-Q258 PolarHBondContact SG-NE2 3.03Å; V221-Q258 HydrophobicContact CB-CB 4.41Å; V221-Q258 PolarHBondContact N-O 3.01Å; V221-Q258 PolarHBondContact O-N 3.12Å; Q258-Q260 HydrophobicContact CG-CG 4Å; Q258-C274 HydrophobicContact CB-CB 4.47Å; Q258-C274 PolarHBondContact NE2-SG 3.03Å
259I94.9Very high86.7Confident0 Ų041.4 Ų41.40%022%0.216CC..EExtended strand (participates in β ladder)trans-104.3125.1169.2-47.9-179.3000108.3L197 I200 L218 I220 V257 F261 S272 Y273 F275 L310L197-I259 HydrophobicContact CD2-CD1 4.4Å; I200-I259 HydrophobicContact CD1-CD1 3.83Å; I200-I259 HydrophobicContact CD1-CG2 4.2Å; L218-I259 HydrophobicContact CB-CG2 4.49Å; L218-I259 HydrophobicContact CD1-CG2 4.25Å; I220-I259 HydrophobicContact CG1-CG1 4.32Å; I220-I259 HydrophobicContact CG1-CG2 4.29Å; I220-I259 HydrophobicContact CG2-CG1 4.44Å; V257-I259 HydrophobicContact CG1-CG1 4.27Å; I259-F261 HydrophobicContact CB-CE2 4Å; I259-F261 HydrophobicContact CG2-CD2 3.95Å; I259-F261 HydrophobicContact CG2-CE1 4.48Å; I259-F261 HydrophobicContact CG2-CE2 3.32Å; I259-F261 HydrophobicContact CG2-CZ 3.64Å; I259-S272 CarbonylContact O-C 3.39Å; I259-S272 WeakPolarHBondContact O-CA 3.14Å; I259-S272 WeakPolarHBondContact O-CB 3.15Å; I259-Y273 PolarHBondContact N-O 3.08Å; I259-Y273 PolarHBondContact O-N 3.23Å; I259-F275 HydrophobicContact CD1-CE1 3.94Å; I259-F275 HydrophobicContact CG1-CE1 4.2Å; I259-L310 HydrophobicContact CD1-CD1 4.35Å; I259-L310 HydrophobicContact CD1-CD2 3.85Å
260Q94.3Very high88Confident42 Ų4240.4 Ų40.420%0.19620%0.203CC..EExtended strand (participates in β ladder)trans-113.6127.2174.6-61.9-168.22400110.2L218 S219 Q258 F262 H269L218-Q260 CarbonylContact C-O 3.58Å; L218-Q260 WeakPolarHBondContact CA-O 3.47Å; L218-Q260 WeakPolarHBondContact CB-O 3.48Å; S219-Q260 PolarHBondContact N-O 3.31Å; S219-Q260 PolarHBondContact O-N 3.08Å; Q258-Q260 HydrophobicContact CG-CG 4Å; Q260-F262 HydrophobicContact CB-CD2 4.42Å; Q260-F262 HydrophobicContact CB-CE2 3.59Å; Q260-F262 HydrophobicContact CB-CZ 4.07Å; Q260-F262 WeakPolarHBondContact O-CD2 3.48Å; Q260-F262 WeakPolarHBondContact O-CE2 3.3Å; Q260-H269 HydrophobicContact CB-CB 4.22Å; Q260-H269 PolarHBondContact OE1-ND1 2.76Å
261F95.4Very high88.7Confident0 Ų038.8 Ų38.80%020%0.195CC..EExtended strand (participates in β ladder)trans-108.1132-179.2-65.7-102.6000110.9I200 M202 L218 L246 I259 H269 M270 F271 I308I200-F261 HydrophobicContact CD1-CE1 4.34Å; I200-F261 HydrophobicContact CD1-CZ 3.89Å; I200-F261 HydrophobicContact CG2-CE1 4.1Å; I200-F261 HydrophobicContact CG2-CZ 4.01Å; M202-F261 HydrophobicContact CE-CD1 3.92Å; M202-F261 HydrophobicContact CE-CE1 4.23Å; L218-F261 HydrophobicContact CB-CD1 3.98Å; L218-F261 HydrophobicContact CB-CE1 4.27Å; L218-F261 HydrophobicContact CB-CG 4.36Å; L218-F261 HydrophobicContact CD2-CD1 4.39Å; L218-F261 HydrophobicContact CD2-CE1 3.95Å; L246-F261 HydrophobicContact CD1-CD1 4.43Å; L246-F261 HydrophobicContact CD1-CE1 4.12Å; I259-F261 HydrophobicContact CB-CE2 4Å; I259-F261 HydrophobicContact CG2-CD2 3.95Å; I259-F261 HydrophobicContact CG2-CE1 4.48Å; I259-F261 HydrophobicContact CG2-CE2 3.32Å; I259-F261 HydrophobicContact CG2-CZ 3.64Å; F261-H269 CarbonylContact O-C 3.59Å; F261-H269 VanDerWaalsContact O-CA 3.3Å; F261-H269 WeakPolarHBondContact O-CA 3.45Å; F261-H269 VanDerWaalsContact O-CB 3.27Å; F261-H269 WeakPolarHBondContact O-CB 3.3Å; F261-M270 WeakPolarHBondContact O-CB 3.33Å; F261-M270 PolarHBondContact O-N 2.91Å; F261-F271 HydrophobicContact CB-CD1 3.83Å; F261-F271 HydrophobicContact CB-CD2 4.07Å; F261-F271 HydrophobicContact CB-CE1 3.53Å; F261-F271 HydrophobicContact CB-CE2 3.82Å; F261-F271 HydrophobicContact CB-CG 4.1Å; F261-F271 HydrophobicContact CB-CZ 3.53Å; F261-F271 HydrophobicContact CD1-CE1 4.33Å; F261-F271 HydrophobicContact CD1-CE2 4Å; F261-F271 AromaticContact CD1-CZ 3.62Å; F261-F271 HydrophobicContact CD1-CZ 3.62Å; F261-F271 AromaticContact CD2-CD2 3.52Å; F261-F271 HydrophobicContact CD2-CD2 3.52Å; F261-F271 HydrophobicContact CD2-CE1 4.38Å; F261-F271 AromaticContact CD2-CE2 3.07Å; F261-F271 HydrophobicContact CD2-CE2 3.07Å; F261-F271 HydrophobicContact CD2-CG 4.37Å; F261-F271 AromaticContact CD2-CZ 3.58Å; F261-F271 HydrophobicContact CD2-CZ 3.58Å; F261-F271 HydrophobicContact CE1-CE2 4.3Å; F261-F271 HydrophobicContact CE1-CZ 4.14Å; F261-F271 HydrophobicContact CE2-CD2 4.15Å; F261-F271 AromaticContact CE2-CE2 3.45Å; F261-F271 HydrophobicContact CE2-CE2 3.45Å; F261-F271 VanDerWaalsContact CE2-CE2 3.45Å; F261-F271 HydrophobicContact CE2-CZ 4.09Å; F261-F271 HydrophobicContact CG-CD1 4.44Å; F261-F271 AromaticContact CG-CD2 3.99Å; F261-F271 HydrophobicContact CG-CD2 3.99Å; F261-F271 AromaticContact CG-CE1 3.87Å; F261-F271 HydrophobicContact CG-CE1 3.87Å; F261-F271 AromaticContact CG-CE2 3.37Å; F261-F271 HydrophobicContact CG-CE2 3.37Å; F261-F271 AromaticContact CG-CZ 3.3Å; F261-F271 HydrophobicContact CG-CZ 3.3Å; F261-F271 HydrophobicContact CZ-CE2 4.05Å; F261-F271 HydrophobicContact CZ-CZ 4.34Å; F261-F271 PolarHBondContact N-O 2.98Å; F261-F271 PolarHBondContact O-N 3.5Å; F261-I308 HydrophobicContact CE2-CD1 4.04Å; F261-I308 HydrophobicContact CZ-CD1 4.04Å
262F93.2Very high89.7Confident33 Ų3338.2 Ų38.215%0.14519%0.192CC..EExtended strand (participates in β ladder)trans-124.9146-172.2-61.5-104.8000111.1P216 Y217 Q260 H269P216-F262 CarbonylContact C-O 3.51Å; P216-F262 WeakPolarHBondContact CA-O 3.35Å; Y217-F262 HydrophobicContact CD1-CB 3.75Å; Y217-F262 HydrophobicContact CD2-CB 4.07Å; Y217-F262 HydrophobicContact CD2-CD2 4.26Å; Y217-F262 HydrophobicContact CD2-CG 4.4Å; Y217-F262 HydrophobicContact CE1-CB 3.31Å; Y217-F262 HydrophobicContact CE1-CG 4.25Å; Y217-F262 HydrophobicContact CE2-CB 3.66Å; Y217-F262 HydrophobicContact CE2-CD1 4.39Å; Y217-F262 AromaticContact CE2-CD2 3.88Å; Y217-F262 HydrophobicContact CE2-CD2 3.88Å; Y217-F262 AromaticContact CE2-CG 3.76Å; Y217-F262 HydrophobicContact CE2-CG 3.76Å; Y217-F262 HydrophobicContact CG-CB 4.11Å; Y217-F262 AromaticContact CZ-CG 3.68Å; Y217-F262 PolarHBondContact N-O 2.86Å; Y217-F262 PolarHBondContact O-N 2.88Å; Q260-F262 HydrophobicContact CB-CD2 4.42Å; Q260-F262 HydrophobicContact CB-CE2 3.59Å; Q260-F262 HydrophobicContact CB-CZ 4.07Å; Q260-F262 WeakPolarHBondContact O-CD2 3.48Å; Q260-F262 WeakPolarHBondContact O-CE2 3.3Å; F262-H269 HydrophobicContact CD1-CB 3.76Å; F262-H269 HydrophobicContact CD2-CB 4.17Å; F262-H269 HydrophobicContact CE1-CB 3.69Å; F262-H269 HydrophobicContact CE2-CB 4.1Å; F262-H269 HydrophobicContact CG-CB 3.99Å; F262-H269 HydrophobicContact CZ-CB 3.86Å
263N92.6Very high90.5Very high1 Ų137.9 Ų37.91%0.00519%0.19CC..EExtended strand (participates in β ladder)trans-100.6131.1166.1173.344.6000108.1F208 N209 C214 E215 N265 S266 M270F208-N263 HydrophobicContact CB-CB 4.04Å; F208-N263 WeakPolarHBondContact CB-ND2 3.31Å; F208-N263 HydrophobicContact CG-CB 4.45Å; N209-N263 PolarHBondContact OD1-ND2 2.96Å; C214-N263 HydrophobicContact CB-CB 4.21Å; E215-N263 PolarHBondContact N-OD1 2.73Å; N263-N265 PolarHBondContact O-N 3.06Å; N263-S266 PolarHBondContact ND2-OG 3.45Å; N263-S266 PolarHBondContact O-N 2.78Å; N263-M270 HydrophobicContact CB-CG 3.84Å; N263-M270 HydrophobicContact CB-SD 3.66Å; N263-M270 PolarHBondContact N-SD 3.08Å
264R88.9Confident91Very high136 Ų13638 Ų3851%0.51319%0.191SC..THydrogen-bonded Turntrans-48.3-32.6-179.4-172.3-176.4171.1-146-12.6114.6E215 P232E215-R264 HydrophobicContact CB-CB 3.81Å; E215-R264 PolarHBondContact O-N 3.01Å; E215-R264 IonicContact OE1-NH1 3.73Å; E215-R264 PolarHBondContact OE1-NH1 2.93Å; E215-R264 WeakPolarHBondContact OE2-CD 3.41Å; E215-R264 IonicContact OE2-CZ 3.76Å; E215-R264 IonicContact OE2-NE 3.05Å; E215-R264 IonicContact OE2-NH1 3.72Å; E215-R264 PolarHBondContact OE2-NH1 3.47Å; P232-R264 HydrophobicContact CB-CB 4.42Å
265N83.7Confident91.3Very high98 Ų9837.4 Ų37.452%0.52419%0.187SC..THydrogen-bonded Turntrans-100.98.3-175.1-52.9-46.9000113.7N209 N263N209-N265 PolarHBondContact OD1-ND2 2.73Å; N263-N265 PolarHBondContact O-N 3.06Å
266S83Confident91.5Very high38 Ų3835.4 Ų35.427%0.26618%0.177SC..SBendtrans-114147.4-174.6-61.70000113N263 G268N263-S266 PolarHBondContact ND2-OG 3.45Å; N263-S266 PolarHBondContact O-N 2.78Å; S266-G268 PolarHBondContact O-N 2.72Å; S266-G268 VanDerWaalsContact O-N 3.15Å
267K77.6Confident91.2Very high223 Ų22334.1 Ų34.197%0.9717%0.17SC*.SBendtrans-81.193.3177.5-69.6-174.6177.3-179.20110.8
268G82.6Confident90.7Very high43 Ų4335 Ų3544%0.44318%0.178SC..SBendtrans94.9175.8178.900000113.8S266S266-G268 PolarHBondContact O-N 2.72Å; S266-G268 VanDerWaalsContact O-N 3.15Å
269H89.3Confident90.1Very high44 Ų4436.6 Ų36.620%0.20418%0.184CC..EExtended strand (participates in β ladder)trans-66.4139.8-177.470.3-115.1000111.9Q260 F261 F262 F271 K294Q260-H269 HydrophobicContact CB-CB 4.22Å; Q260-H269 PolarHBondContact OE1-ND1 2.76Å; F261-H269 CarbonylContact O-C 3.59Å; F261-H269 VanDerWaalsContact O-CA 3.3Å; F261-H269 WeakPolarHBondContact O-CA 3.45Å; F261-H269 VanDerWaalsContact O-CB 3.27Å; F261-H269 WeakPolarHBondContact O-CB 3.3Å; F262-H269 HydrophobicContact CD1-CB 3.76Å; F262-H269 HydrophobicContact CD2-CB 4.17Å; F262-H269 HydrophobicContact CE1-CB 3.69Å; F262-H269 HydrophobicContact CE2-CB 4.1Å; F262-H269 HydrophobicContact CG-CB 3.99Å; F262-H269 HydrophobicContact CZ-CB 3.86Å; H269-F271 PolarHBondContact CD2-O 3.21Å; H269-K294 PolarHBondContact CD2-NZ 3.12Å; H269-K294 WeakPolarHBondContact NE2-CE 3.27Å; H269-K294 PolarHBondContact NE2-NZ 3.16Å; H269-K294 PolarHBondContact O-NZ 3.33Å
270M93.9Very high89.5Confident6 Ų636.9 Ų36.93%0.0319%0.185CC..EExtended strand (participates in β ladder)trans-63.4-50.9174.4-58.6154.568.700110.6P206 F208 C214 F261 N263 K294 F302P206-M270 HydrophobicContact CB-CE 3.54Å; P206-M270 HydrophobicContact CG-CE 3.68Å; F208-M270 HydrophobicContact CD1-CG 4.04Å; F208-M270 HydrophobicContact CD2-CE 3.65Å; F208-M270 HydrophobicContact CD2-CG 4.12Å; F208-M270 HydrophobicContact CE1-CB 4.05Å; F208-M270 HydrophobicContact CE1-CG 3.9Å; F208-M270 HydrophobicContact CE2-CB 3.95Å; F208-M270 HydrophobicContact CE2-CE 3.79Å; F208-M270 HydrophobicContact CE2-CG 3.98Å; F208-M270 HydrophobicContact CG-CE 4.34Å; F208-M270 HydrophobicContact CG-CG 4.15Å; F208-M270 HydrophobicContact CZ-CB 3.65Å; F208-M270 HydrophobicContact CZ-CG 3.87Å; C214-M270 HydrophobicContact CB-CE 4.09Å; F261-M270 WeakPolarHBondContact O-CB 3.33Å; F261-M270 PolarHBondContact O-N 2.91Å; N263-M270 HydrophobicContact CB-CG 3.84Å; N263-M270 HydrophobicContact CB-SD 3.66Å; N263-M270 PolarHBondContact N-SD 3.08Å; M270-K294 WeakPolarHBondContact O-CB 3.48Å; M270-K294 WeakPolarHBondContact O-CD 3.47Å; M270-F302 HydrophobicContact CB-CZ 4.3Å
271F95.3Very high88.5Confident0 Ų041.5 Ų41.50%021%0.207CC..EExtended strand (participates in β ladder)trans-153.9168.5-176.465.4-90000111.2M202 F261 H269 I292 D293 A295 F302 F306 I308M202-F271 HydrophobicContact CE-CE1 4.21Å; M202-F271 HydrophobicContact CE-CZ 3.91Å; F261-F271 HydrophobicContact CB-CD1 3.83Å; F261-F271 HydrophobicContact CB-CD2 4.07Å; F261-F271 HydrophobicContact CB-CE1 3.53Å; F261-F271 HydrophobicContact CB-CE2 3.82Å; F261-F271 HydrophobicContact CB-CG 4.1Å; F261-F271 HydrophobicContact CB-CZ 3.53Å; F261-F271 HydrophobicContact CD1-CE1 4.33Å; F261-F271 HydrophobicContact CD1-CE2 4Å; F261-F271 AromaticContact CD1-CZ 3.62Å; F261-F271 HydrophobicContact CD1-CZ 3.62Å; F261-F271 AromaticContact CD2-CD2 3.52Å; F261-F271 HydrophobicContact CD2-CD2 3.52Å; F261-F271 HydrophobicContact CD2-CE1 4.38Å; F261-F271 AromaticContact CD2-CE2 3.07Å; F261-F271 HydrophobicContact CD2-CE2 3.07Å; F261-F271 HydrophobicContact CD2-CG 4.37Å; F261-F271 AromaticContact CD2-CZ 3.58Å; F261-F271 HydrophobicContact CD2-CZ 3.58Å; F261-F271 HydrophobicContact CE1-CE2 4.3Å; F261-F271 HydrophobicContact CE1-CZ 4.14Å; F261-F271 HydrophobicContact CE2-CD2 4.15Å; F261-F271 AromaticContact CE2-CE2 3.45Å; F261-F271 HydrophobicContact CE2-CE2 3.45Å; F261-F271 VanDerWaalsContact CE2-CE2 3.45Å; F261-F271 HydrophobicContact CE2-CZ 4.09Å; F261-F271 HydrophobicContact CG-CD1 4.44Å; F261-F271 AromaticContact CG-CD2 3.99Å; F261-F271 HydrophobicContact CG-CD2 3.99Å; F261-F271 AromaticContact CG-CE1 3.87Å; F261-F271 HydrophobicContact CG-CE1 3.87Å; F261-F271 AromaticContact CG-CE2 3.37Å; F261-F271 HydrophobicContact CG-CE2 3.37Å; F261-F271 AromaticContact CG-CZ 3.3Å; F261-F271 HydrophobicContact CG-CZ 3.3Å; F261-F271 HydrophobicContact CZ-CE2 4.05Å; F261-F271 HydrophobicContact CZ-CZ 4.34Å; F261-F271 PolarHBondContact N-O 2.98Å; F261-F271 PolarHBondContact O-N 3.5Å; H269-F271 PolarHBondContact CD2-O 3.21Å; F271-I292 HydrophobicContact CB-CG2 3.82Å; F271-I292 HydrophobicContact CD2-CG2 3.35Å; F271-I292 HydrophobicContact CE2-CG2 4.12Å; F271-I292 HydrophobicContact CG-CG2 3.89Å; F271-D293 WeakPolarHBondContact CA-O 3.5Å; F271-D293 WeakPolarHBondContact CB-O 3.19Å; F271-A295 HydrophobicContact CB-CB 4.29Å; F271-F302 HydrophobicContact CB-CE1 4.35Å; F271-F302 HydrophobicContact CB-CZ 4.03Å; F271-F302 AromaticContact CD1-CE1 3.47Å; F271-F302 HydrophobicContact CD1-CE1 3.47Å; F271-F302 VanDerWaalsContact CD1-CE1 3.47Å; F271-F302 AromaticContact CD1-CZ 3.72Å; F271-F302 HydrophobicContact CD1-CZ 3.72Å; F271-F302 AromaticContact CE1-CE1 4Å; F271-F302 HydrophobicContact CE1-CE1 4Å; F271-F302 HydrophobicContact CG-CE1 4.15Å; F271-F302 HydrophobicContact CG-CZ 4.26Å; F271-F306 HydrophobicContact CD1-CZ 4.47Å; F271-F306 HydrophobicContact CE1-CE1 4.43Å; F271-F306 AromaticContact CE1-CZ 3.79Å; F271-F306 HydrophobicContact CE1-CZ 3.79Å; F271-F306 HydrophobicContact CE2-CZ 4.29Å; F271-F306 HydrophobicContact CZ-CE1 4.29Å; F271-F306 AromaticContact CZ-CZ 3.68Å; F271-F306 HydrophobicContact CZ-CZ 3.68Å; F271-I308 HydrophobicContact CE2-CD1 4.36Å; F271-I308 HydrophobicContact CE2-CG2 4.03Å; F271-I308 HydrophobicContact CZ-CG2 4.05Å
272S96Very high87.5Confident9 Ų943.9 Ų43.96%0.06323%0.232CC..EExtended strand (participates in β ladder)trans-142.9163173.9600000111.8I259 D293I259-S272 CarbonylContact O-C 3.39Å; I259-S272 WeakPolarHBondContact O-CA 3.14Å; I259-S272 WeakPolarHBondContact O-CB 3.15Å; S272-D293 PolarHBondContact N-O 2.97Å; S272-D293 VanDerWaalsContact O-CB 3.31Å; S272-D293 WeakPolarHBondContact O-CB 3.43Å; S272-D293 PolarHBondContact O-N 3.1Å; S272-D293 WeakPolarHBondContact OG-CB 3.39Å; S272-D293 PolarHBondContact OG-OD2 3.25Å
273Y96Very high87Confident9 Ų944.4 Ų44.44%0.03524%0.238CC..EExtended strand (participates in β ladder)trans-144.1128.1173.7-178.7-97.6000108.5R172 I259 F275 I287 L310R172-Y273 PolarHBondContact NE-OH 2.9Å; R172-Y273 VanDerWaalsContact NH1-CE2 3.34Å; I259-Y273 PolarHBondContact N-O 3.08Å; I259-Y273 PolarHBondContact O-N 3.23Å; Y273-F275 AromaticContact CD1-CD1 3.67Å; Y273-F275 HydrophobicContact CD1-CD1 3.67Å; Y273-F275 HydrophobicContact CD1-CE1 4.35Å; Y273-F275 HydrophobicContact CE1-CB 3.81Å; Y273-F275 AromaticContact CE1-CD1 3.5Å; Y273-F275 HydrophobicContact CE1-CD1 3.5Å; Y273-F275 HydrophobicContact CE1-CE1 4.36Å; Y273-F275 AromaticContact CE1-CG 3.99Å; Y273-F275 HydrophobicContact CE1-CG 3.99Å; Y273-I287 HydrophobicContact CD1-CD1 3.91Å; Y273-I287 HydrophobicContact CD2-CD1 4Å; Y273-I287 HydrophobicContact CD2-CG2 3.74Å; Y273-I287 HydrophobicContact CE1-CD1 3.51Å; Y273-I287 HydrophobicContact CE2-CB 4.32Å; Y273-I287 HydrophobicContact CE2-CD1 3.58Å; Y273-I287 HydrophobicContact CE2-CG1 3.94Å; Y273-I287 HydrophobicContact CE2-CG2 3.42Å; Y273-I287 VanDerWaalsContact CE2-CG2 3.42Å; Y273-I287 HydrophobicContact CG-CD1 4.14Å; Y273-L310 HydrophobicContact CD1-CD1 4.34Å; Y273-L310 HydrophobicContact CE1-CD1 4.06Å
274C96Very high86.8Confident3 Ų349.5 Ų49.52%0.0226%0.26CS..EExtended strand (participates in β ladder)trans-118.2142.3174.5-39.30000110.7P94 S169 R172 Y173 V257 Q258P94-C274 HydrophobicContact CG-CB 3.78Å; S169-C274 PolarHBondContact OG-N 2.94Å; R172-C274 PolarHBondContact NH1-O 2.94Å; Y173-C274 HydrophobicContact CE2-CB 4.16Å; V257-C274 CarbonylContact O-C 3.05Å; V257-C274 WeakPolarHBondContact O-CA 3.35Å; Q258-C274 HydrophobicContact CB-CB 4.47Å; Q258-C274 PolarHBondContact NE2-SG 3.03Å
275F94Very high86.7Confident0 Ų044.7 Ų44.70%024%0.244CC..EExtended strand (participates in β ladder)trans-150.6163179.565.5-86.1000110.7Y173 Y176 L253 V257 I259 Y273 T277 I280 L310 F312Y173-F275 PolarHBondContact OH-O 3.06Å; Y176-F275 WeakPolarHBondContact OH-CB 3.34Å; L253-F275 HydrophobicContact CD1-CZ 3.95Å; V257-F275 HydrophobicContact CB-CD1 4.11Å; V257-F275 HydrophobicContact CB-CD2 4.32Å; V257-F275 HydrophobicContact CB-CE1 3.78Å; V257-F275 HydrophobicContact CB-CE2 4.01Å; V257-F275 HydrophobicContact CB-CG 4.4Å; V257-F275 HydrophobicContact CB-CZ 3.75Å; V257-F275 HydrophobicContact CG1-CD1 4.33Å; V257-F275 HydrophobicContact CG1-CE1 3.61Å; V257-F275 HydrophobicContact CG1-CE2 4.46Å; V257-F275 HydrophobicContact CG1-CZ 3.71Å; V257-F275 HydrophobicContact CG2-CD2 4.49Å; V257-F275 HydrophobicContact CG2-CE2 3.95Å; V257-F275 HydrophobicContact CG2-CZ 3.99Å; V257-F275 PolarHBondContact N-O 3.49Å; V257-F275 PolarHBondContact O-N 3.28Å; I259-F275 HydrophobicContact CD1-CE1 3.94Å; I259-F275 HydrophobicContact CG1-CE1 4.2Å; Y273-F275 AromaticContact CD1-CD1 3.67Å; Y273-F275 HydrophobicContact CD1-CD1 3.67Å; Y273-F275 HydrophobicContact CD1-CE1 4.35Å; Y273-F275 HydrophobicContact CE1-CB 3.81Å; Y273-F275 AromaticContact CE1-CD1 3.5Å; Y273-F275 HydrophobicContact CE1-CD1 3.5Å; Y273-F275 HydrophobicContact CE1-CE1 4.36Å; Y273-F275 AromaticContact CE1-CG 3.99Å; Y273-F275 HydrophobicContact CE1-CG 3.99Å; F275-T277 HydrophobicContact CE2-CG2 4.07Å; F275-I280 HydrophobicContact CB-CD1 4.21Å; F275-I280 HydrophobicContact CD2-CD1 3.37Å; F275-I280 HydrophobicContact CD2-CG1 3.6Å; F275-I280 HydrophobicContact CE2-CD1 3.87Å; F275-I280 HydrophobicContact CE2-CG1 3.85Å; F275-I280 HydrophobicContact CG-CD1 3.98Å; F275-L310 HydrophobicContact CD1-CD1 4.41Å; F275-L310 HydrophobicContact CE1-CD1 3.96Å; F275-L310 HydrophobicContact CZ-CD1 4.33Å; F275-F312 HydrophobicContact CZ-CZ 4.42Å
276H91.8Very high86.9Confident3 Ų344.4 Ų44.41%0.01424%0.239CC..EExtended strand (participates in β ladder)trans-112.2128.5171.5-174.2-73.6000108.8L97 Y176 N255 D256 A278 F279L97-H276 HydrophobicContact CD1-CB 3.91Å; Y176-H276 HydrophobicContact CD2-CB 4.06Å; Y176-H276 HydrophobicContact CE2-CB 3.88Å; Y176-H276 VanDerWaalsContact CE2-N 3.34Å; N255-H276 WeakPolarHBondContact CA-NE2 3.49Å; N255-H276 VanDerWaalsContact O-CA 3.32Å; N255-H276 WeakPolarHBondContact O-CA 3.45Å; D256-H276 IonicContact OD1-CD2 2.65Å; D256-H276 PolarHBondContact OD1-CD2 2.71Å; D256-H276 IonicContact OD2-CD2 3.02Å; H276-A278 VanDerWaalsContact ND1-CB 3.34Å; H276-A278 WeakPolarHBondContact ND1-CB 3.32Å; H276-A278 PolarHBondContact ND1-N 3.38Å; H276-A278 PolarHBondContact O-N 3.48Å; H276-A278 VanDerWaalsContact O-N 3.14Å; H276-F279 HydrophobicContact CB-CD2 4.01Å; H276-F279 HydrophobicContact CB-CE2 4.44Å; H276-F279 PolarHBondContact O-N 3.14Å
277T87.7Confident87.2Confident0 Ų042.6 Ų42.60%023%0.227CC..G310 helixtrans-59.4-29-169.553.20000114.8I193 K195 L253 N255 V257 F275 F279 I280I193-T277 WeakPolarHBondContact O-CB 3.26Å; I193-T277 PolarHBondContact O-OG1 2.76Å; K195-T277 HydrophobicContact CB-CG2 4.44Å; K195-T277 HydrophobicContact CG-CG2 4.31Å; L253-T277 HydrophobicContact CB-CG2 4.09Å; N255-T277 PolarHBondContact N-OG1 3.4Å; N255-T277 PolarHBondContact O-N 3.01Å; V257-T277 HydrophobicContact CG2-CG2 3.96Å; F275-T277 HydrophobicContact CE2-CG2 4.07Å; T277-F279 PolarHBondContact O-N 3.1Å; T277-F279 VanDerWaalsContact O-N 3.07Å; T277-I280 WeakPolarHBondContact O-CB 3.38Å; T277-I280 WeakPolarHBondContact O-CG1 3.39Å; T277-I280 PolarHBondContact O-N 2.87Å
278A83.5Confident87.7Confident22 Ų2238 Ų3818%0.18220%0.203CC..G310 helixtrans-56.8-18.9173.100000115P190 P191 H276P190-A278 HydrophobicContact CB-CB 4.5Å; P191-A278 HydrophobicContact CG-CB 3.95Å; H276-A278 VanDerWaalsContact ND1-CB 3.34Å; H276-A278 WeakPolarHBondContact ND1-CB 3.32Å; H276-A278 PolarHBondContact ND1-N 3.38Å; H276-A278 PolarHBondContact O-N 3.48Å; H276-A278 VanDerWaalsContact O-N 3.14Å
279F83.3Confident88.2Confident58 Ų5836.3 Ų36.325%0.25418%0.184SC..G310 helixtrans-111.932-178.2-57.8-91.4000111.8L97 Y176 A179 L180 H276 T277L97-F279 HydrophobicContact CD1-CE2 3.76Å; Y176-F279 HydrophobicContact CD1-CB 3.81Å; Y176-F279 AromaticContact CD1-CD1 3.63Å; Y176-F279 HydrophobicContact CD1-CD1 3.63Å; Y176-F279 AromaticContact CD1-CD2 3.61Å; Y176-F279 HydrophobicContact CD1-CD2 3.61Å; Y176-F279 HydrophobicContact CD1-CE1 4.05Å; Y176-F279 HydrophobicContact CD1-CE2 4.03Å; Y176-F279 AromaticContact CD1-CG 3.39Å; Y176-F279 HydrophobicContact CD1-CG 3.39Å; Y176-F279 HydrophobicContact CD1-CZ 4.23Å; Y176-F279 HydrophobicContact CD2-CD2 4.22Å; Y176-F279 HydrophobicContact CD2-CE2 4.49Å; Y176-F279 HydrophobicContact CE1-CB 3.26Å; Y176-F279 AromaticContact CE1-CD1 4Å; Y176-F279 HydrophobicContact CE1-CD1 4Å; Y176-F279 AromaticContact CE1-CD2 3.84Å; Y176-F279 HydrophobicContact CE1-CD2 3.84Å; Y176-F279 AromaticContact CE1-CG 3.43Å; Y176-F279 HydrophobicContact CE1-CG 3.43Å; Y176-F279 VanDerWaalsContact CE1-CG 3.43Å; Y176-F279 HydrophobicContact CE2-CD2 4.42Å; Y176-F279 HydrophobicContact CG-CD1 4.43Å; Y176-F279 AromaticContact CG-CD2 3.79Å; Y176-F279 HydrophobicContact CG-CD2 3.79Å; Y176-F279 AromaticContact CG-CE2 3.9Å; Y176-F279 HydrophobicContact CG-CE2 3.9Å; Y176-F279 HydrophobicContact CG-CG 4.07Å; Y176-F279 HydrophobicContact CG-CZ 4.26Å; A179-F279 HydrophobicContact CB-CE1 3.78Å; A179-F279 HydrophobicContact CB-CZ 4.46Å; L180-F279 HydrophobicContact CD2-CZ 4.32Å; L180-F279 HydrophobicContact CG-CZ 4.2Å; H276-F279 HydrophobicContact CB-CD2 4.01Å; H276-F279 HydrophobicContact CB-CE2 4.44Å; H276-F279 PolarHBondContact O-N 3.14Å; T277-F279 PolarHBondContact O-N 3.1Å; T277-F279 VanDerWaalsContact O-N 3.07Å
280I82.3Confident87.9Confident6 Ų636 Ų363%0.03118%0.182CC..  trans-114.190.3-178.9-59.7-62.6000108K195 F275 T277 I285 F312K195-I280 HydrophobicContact CD-CB 4.38Å; K195-I280 HydrophobicContact CD-CG2 4.01Å; K195-I280 VanDerWaalsContact CE-O 3.23Å; K195-I280 WeakPolarHBondContact CE-O 3.49Å; K195-I280 HydrophobicContact CG-CB 4.32Å; K195-I280 HydrophobicContact CG-CG2 4.15Å; K195-I280 PolarHBondContact NZ-O 2.85Å; F275-I280 HydrophobicContact CB-CD1 4.21Å; F275-I280 HydrophobicContact CD2-CD1 3.37Å; F275-I280 HydrophobicContact CD2-CG1 3.6Å; F275-I280 HydrophobicContact CE2-CD1 3.87Å; F275-I280 HydrophobicContact CE2-CG1 3.85Å; F275-I280 HydrophobicContact CG-CD1 3.98Å; T277-I280 WeakPolarHBondContact O-CB 3.38Å; T277-I280 WeakPolarHBondContact O-CG1 3.39Å; T277-I280 PolarHBondContact O-N 2.87Å; I280-I285 HydrophobicContact CB-CD1 4.16Å; I280-I285 HydrophobicContact CD1-CD1 3.47Å; I280-I285 VanDerWaalsContact CD1-CD1 3.47Å; I280-I285 HydrophobicContact CG1-CD1 4.38Å; I280-I285 HydrophobicContact CG2-CD1 3.72Å; I280-F312 HydrophobicContact CG2-CD2 4.05Å; I280-F312 HydrophobicContact CG2-CE1 4.33Å; I280-F312 HydrophobicContact CG2-CE2 3.52Å; I280-F312 HydrophobicContact CG2-CZ 3.68Å
281E72.2Confident87.6Confident139 Ų13937.2 Ų37.265%0.6519%0.188SC*.  trans-83.1138.2177-62.4-167.2157.400111.4
282G74.4Confident87.5Confident51 Ų5137.2 Ų37.253%0.52619%0.188SC..SBendtrans66.4-172.6-179.700000114.5
283T84Confident87.5Confident43 Ų4337 Ų3726%0.26419%0.186SC..SBendtrans-99.6-7.1-173.1580000112.6I311 F312 E314T283-I311 WeakPolarHBondContact O-CA 3.41Å; T283-F312 PolarHBondContact O-N 3.28Å; T283-E314 HydrophobicContact CG2-CB 4.42Å; T283-E314 HydrophobicContact CG2-CG 3.62Å
284K86.9Confident87.4Confident109 Ų10940.1 Ų40.147%0.47420%0.2SC..EExtended strand (participates in β ladder)trans-140.4127178.7-175.6-178.3-180-1740111.9E309 L310 I311K284-E309 WeakPolarHBondContact CE-OE1 3.29Å; K284-E309 WeakPolarHBondContact CE-OE2 3.01Å; K284-E309 IonicContact NZ-OE1 2.69Å; K284-E309 PolarHBondContact NZ-OE1 2.93Å; K284-E309 IonicContact NZ-OE2 2.71Å; K284-E309 PolarHBondContact NZ-OE2 3.32Å; K284-L310 WeakPolarHBondContact CA-O 3.45Å; K284-I311 HydrophobicContact CG-CG1 4.21Å
285I86.7Confident87.2Confident35 Ų3540 Ų4018%0.17920%0.199CC..EExtended strand (participates in β ladder)trans-119.8125.8171.9-59.8-174.6000110I280 I287 E309 L310I280-I285 HydrophobicContact CB-CD1 4.16Å; I280-I285 HydrophobicContact CD1-CD1 3.47Å; I280-I285 VanDerWaalsContact CD1-CD1 3.47Å; I280-I285 HydrophobicContact CG1-CD1 4.38Å; I280-I285 HydrophobicContact CG2-CD1 3.72Å; I285-I287 HydrophobicContact CG2-CD1 4.42Å; I285-I287 HydrophobicContact CG2-CG1 3.89Å; I285-E309 CarbonylContact O-C 3.41Å; I285-E309 VanDerWaalsContact O-CA 3.26Å; I285-E309 WeakPolarHBondContact O-CA 3.47Å; I285-L310 PolarHBondContact N-O 3.15Å; I285-L310 PolarHBondContact O-N 2.77Å
286H88.4Confident87Confident91 Ų9141.8 Ų41.842%0.42121%0.207SC..EExtended strand (participates in β ladder)trans-99.9127.3174.6-173.7113000110S307 E309H286-S307 PolarHBondContact CE1-OG 3.12Å; H286-S307 WeakPolarHBondContact NE2-CB 3.44Å; H286-S307 PolarHBondContact NE2-OG 2.62Å; H286-E309 IonicContact CE1-OE1 3.78Å; H286-E309 IonicContact CG-OE1 2.91Å; H286-E309 IonicContact ND1-OE1 2.63Å; H286-E309 PolarHBondContact ND1-OE1 3.42Å
287I90.2Very high86.9Confident0 Ų048.3 Ų48.30%024%0.235CC..EExtended strand (participates in β ladder)trans-124.7112.6-170.4-55.8160000109.2Y273 I285 E291 I292 S307 I308 L310Y273-I287 HydrophobicContact CD1-CD1 3.91Å; Y273-I287 HydrophobicContact CD2-CD1 4Å; Y273-I287 HydrophobicContact CD2-CG2 3.74Å; Y273-I287 HydrophobicContact CE1-CD1 3.51Å; Y273-I287 HydrophobicContact CE2-CB 4.32Å; Y273-I287 HydrophobicContact CE2-CD1 3.58Å; Y273-I287 HydrophobicContact CE2-CG1 3.94Å; Y273-I287 HydrophobicContact CE2-CG2 3.42Å; Y273-I287 VanDerWaalsContact CE2-CG2 3.42Å; Y273-I287 HydrophobicContact CG-CD1 4.14Å; I285-I287 HydrophobicContact CG2-CD1 4.42Å; I285-I287 HydrophobicContact CG2-CG1 3.89Å; I287-E291 HydrophobicContact CG2-CB 3.83Å; I287-I292 HydrophobicContact CG2-CD1 4.17Å; I287-I292 HydrophobicContact CG2-CG1 3.65Å; I287-S307 VanDerWaalsContact O-CA 3.25Å; I287-S307 WeakPolarHBondContact O-CA 3.36Å; I287-S307 WeakPolarHBondContact O-CB 3.42Å; I287-I308 HydrophobicContact CB-CG1 3.88Å; I287-I308 HydrophobicContact CD1-CD1 4.04Å; I287-I308 HydrophobicContact CD1-CG1 3.92Å; I287-I308 HydrophobicContact CG1-CG1 4.43Å; I287-I308 HydrophobicContact CG2-CG1 4.45Å; I287-I308 PolarHBondContact N-O 3.33Å; I287-I308 PolarHBondContact O-N 2.9Å; I287-L310 HydrophobicContact CD1-CD1 3.82Å; I287-L310 HydrophobicContact CD1-CD2 4.46Å; I287-L310 HydrophobicContact CD1-CG 3.78Å
288R88.1Confident87Confident127 Ų12750.2 Ų50.248%0.47925%0.245SC..EExtended strand (participates in β ladder)trans-75.3154.2-176.5-52.9-179.4-173-1623111.2Q290 E291R288-Q290 PolarHBondContact O-N 3.45Å; R288-E291 WeakPolarHBondContact CB-OE2 3.48Å; R288-E291 WeakPolarHBondContact CG-OE2 3.37Å; R288-E291 PolarHBondContact N-OE2 3.12Å; R288-E291 WeakPolarHBondContact O-CB 3.5Å; R288-E291 PolarHBondContact O-N 3.41Å
289R91.3Very high87.2Confident8 Ų854.6 Ų54.63%0.0327%0.265CS..G310 helixtrans-47.1-38.2178.8-172.8-17557.771.113114E291 I292 A295 H296 F302 H303 F306R289-E291 PolarHBondContact O-N 3.32Å; R289-I292 PolarHBondContact O-N 2.72Å; R289-A295 HydrophobicContact CG-CB 3.96Å; R289-A295 WeakPolarHBondContact CG-O 3.39Å; R289-A295 PolarHBondContact NH1-O 2.89Å; R289-H296 VanDerWaalsContact NH1-C 3.34Å; R289-H296 PolarHBondContact NH1-O 3.06Å; R289-H296 WeakPolarHBondContact O-CA 3.47Å; R289-H296 PolarHBondContact O-N 3.13Å; R289-H296 VanDerWaalsContact O-N 3.11Å; R289-F302 HydrophobicContact CG-CB 4.28Å; R289-H303 WeakPolarHBondContact CD-O 3.36Å; R289-F306 HydrophobicContact CB-CB 4.12Å; R289-F306 HydrophobicContact CB-CD1 4.06Å; R289-F306 VanDerWaalsContact CB-O 3.27Å; R289-F306 WeakPolarHBondContact CB-O 3.48Å; R289-F306 HydrophobicContact CG-CB 4.28Å; R289-F306 HydrophobicContact CG-CD1 4.04Å; R289-F306 PolarHBondContact N-O 3.16Å
290Q84.9Confident87.4Confident36 Ų3659.7 Ų59.717%0.16829%0.287CS..G310 helixtrans-57.2-28.9178.6-72.277.6-20.900112.2P168 R288 H296 F692 D693P168-Q290 VanDerWaalsContact CG-O 3.25Å; P168-Q290 WeakPolarHBondContact CG-O 3.48Å; R288-Q290 PolarHBondContact O-N 3.45Å; Q290-H296 VanDerWaalsContact O-CB 3.28Å; Q290-H296 WeakPolarHBondContact O-CB 3.42Å; Q290-F692 HydrophobicContact CB-CD1 4.32Å; Q290-F692 HydrophobicContact CB-CE1 4.33Å; Q290-F692 HydrophobicContact CG-CD1 3.57Å; Q290-F692 HydrophobicContact CG-CE1 3.64Å; Q290-F692 HydrophobicContact CG-CG 4.42Å; Q290-D693 PolarHBondContact NE2-OD2 2.87Å
291E86.6Confident87.8Confident32 Ų3261.4 Ų61.415%0.1530%0.295CS..G310 helixtrans-97.40.8-175.3-55.3170.864.400113.8P168 R172 I287 R288 R289 L681P168-E291 WeakPolarHBondContact CB-O 3.44Å; R172-E291 PolarHBondContact NH2-O 3.26Å; I287-E291 HydrophobicContact CG2-CB 3.83Å; R288-E291 WeakPolarHBondContact CB-OE2 3.48Å; R288-E291 WeakPolarHBondContact CG-OE2 3.37Å; R288-E291 PolarHBondContact N-OE2 3.12Å; R288-E291 WeakPolarHBondContact O-CB 3.5Å; R288-E291 PolarHBondContact O-N 3.41Å; R289-E291 PolarHBondContact O-N 3.32Å; E291-L681 HydrophobicContact CG-CD2 3.95Å
292I93Very high88.6Confident0 Ų055 Ų550%027%0.265CS..SBendtrans-106.5132.5-173.2-63.3174.1000109.7F271 I287 R289 A295 H296 F306 I308F271-I292 HydrophobicContact CB-CG2 3.82Å; F271-I292 HydrophobicContact CD2-CG2 3.35Å; F271-I292 HydrophobicContact CE2-CG2 4.12Å; F271-I292 HydrophobicContact CG-CG2 3.89Å; I287-I292 HydrophobicContact CG2-CD1 4.17Å; I287-I292 HydrophobicContact CG2-CG1 3.65Å; R289-I292 PolarHBondContact O-N 2.72Å; I292-A295 HydrophobicContact CB-CB 3.99Å; I292-A295 HydrophobicContact CG2-CB 3.7Å; I292-A295 PolarHBondContact O-N 3.11Å; I292-H296 PolarHBondContact O-N 3.33Å; I292-H296 VanDerWaalsContact O-N 3.1Å; I292-H296 PolarHBondContact O-ND1 3.28Å; I292-F306 HydrophobicContact CD1-CD1 4.2Å; I292-F306 HydrophobicContact CD1-CE1 3.73Å; I292-I308 HydrophobicContact CD1-CD1 4.3Å; I292-I308 HydrophobicContact CD1-CG1 3.97Å; I292-I308 HydrophobicContact CD1-CG2 4.31Å
293D95.7Very high89.2Confident4 Ų457.3 Ų57.32%0.02126%0.262CS..BIsolated β-bridgetrans-66.6142.3-178.8-54.2-41.8000110.8I167 P168 S169 F271 S272 A295I167-D293 HydrophobicContact CG2-CB 4.31Å; I167-D293 WeakPolarHBondContact CG2-OD1 3.17Å; P168-D293 WeakPolarHBondContact CD-OD1 3.42Å; S169-D293 VanDerWaalsContact CB-OD2 3.24Å; S169-D293 WeakPolarHBondContact CB-OD2 3.33Å; S169-D293 PolarHBondContact N-OD1 3.23Å; S169-D293 VanDerWaalsContact OG-CG 3.23Å; S169-D293 PolarHBondContact OG-OD1 3.05Å; S169-D293 PolarHBondContact OG-OD2 2.85Å; F271-D293 WeakPolarHBondContact CA-O 3.5Å; F271-D293 WeakPolarHBondContact CB-O 3.19Å; S272-D293 PolarHBondContact N-O 2.97Å; S272-D293 VanDerWaalsContact O-CB 3.31Å; S272-D293 WeakPolarHBondContact O-CB 3.43Å; S272-D293 PolarHBondContact O-N 3.1Å; S272-D293 WeakPolarHBondContact OG-CB 3.39Å; S272-D293 PolarHBondContact OG-OD2 3.25Å; D293-A295 PolarHBondContact O-N 2.89Å
294K94Very high89.1Confident76 Ų7659.1 Ų59.133%0.3328%0.276SS..THydrogen-bonded Turntrans63.9-50.3-165-59.4172.1168.51700114.7H269 M270 H296 K297 D298H269-K294 PolarHBondContact CD2-NZ 3.12Å; H269-K294 WeakPolarHBondContact NE2-CE 3.27Å; H269-K294 PolarHBondContact NE2-NZ 3.16Å; H269-K294 PolarHBondContact O-NZ 3.33Å; M270-K294 WeakPolarHBondContact O-CB 3.48Å; M270-K294 WeakPolarHBondContact O-CD 3.47Å; K294-H296 VanDerWaalsContact C-N 3.33Å; K294-H296 PolarHBondContact N-CE1 3.38Å; K294-H296 PolarHBondContact O-N 2.9Å; K294-K297 WeakPolarHBondContact O-CG 3.15Å; K294-K297 PolarHBondContact O-N 3.18Å; K294-D298 PolarHBondContact O-N 3.19Å
295A93.3Very high89.1Confident0 Ų058.8 Ų58.80%028%0.28CS..G310 helixtrans-63-34.1-173.600000113.6F271 R289 I292 D293 K297 D298 F302 F306F271-A295 HydrophobicContact CB-CB 4.29Å; R289-A295 HydrophobicContact CG-CB 3.96Å; R289-A295 WeakPolarHBondContact CG-O 3.39Å; R289-A295 PolarHBondContact NH1-O 2.89Å; I292-A295 HydrophobicContact CB-CB 3.99Å; I292-A295 HydrophobicContact CG2-CB 3.7Å; I292-A295 PolarHBondContact O-N 3.11Å; D293-A295 PolarHBondContact O-N 2.89Å; A295-K297 PolarHBondContact O-N 3.22Å; A295-D298 PolarHBondContact O-N 2.99Å; A295-F302 HydrophobicContact CB-CD1 3.75Å; A295-F302 HydrophobicContact CB-CD2 4.01Å; A295-F302 HydrophobicContact CB-CE1 3.77Å; A295-F302 HydrophobicContact CB-CE2 4.02Å; A295-F302 HydrophobicContact CB-CG 3.87Å; A295-F302 HydrophobicContact CB-CZ 3.89Å; A295-F306 HydrophobicContact CB-CD1 4.41Å; A295-F306 HydrophobicContact CB-CE1 4.32Å
296H88.4Confident89.2Confident38 Ų3857.2 Ų57.218%0.17627%0.271CS..G310 helixtrans-53.8-29.3176.164.4-92.5000114.3T166 P168 R289 Q290 I292 K294T166-H296 PolarHBondContact O-NE2 3.29Å; P168-H296 WeakPolarHBondContact CD-CE1 3.49Å; P168-H296 WeakPolarHBondContact CD-ND1 3.4Å; P168-H296 HydrophobicContact CG-CB 4.11Å; R289-H296 VanDerWaalsContact NH1-C 3.34Å; R289-H296 PolarHBondContact NH1-O 3.06Å; R289-H296 WeakPolarHBondContact O-CA 3.47Å; R289-H296 PolarHBondContact O-N 3.13Å; R289-H296 VanDerWaalsContact O-N 3.11Å; Q290-H296 VanDerWaalsContact O-CB 3.28Å; Q290-H296 WeakPolarHBondContact O-CB 3.42Å; I292-H296 PolarHBondContact O-N 3.33Å; I292-H296 VanDerWaalsContact O-N 3.1Å; I292-H296 PolarHBondContact O-ND1 3.28Å; K294-H296 VanDerWaalsContact C-N 3.33Å; K294-H296 PolarHBondContact N-CE1 3.38Å; K294-H296 PolarHBondContact O-N 2.9Å
297K89.9Confident89.4Confident140 Ų14053.1 Ų53.161%0.60925%0.253SS*.G310 helixtrans-112.3-3.7-176.260.1172178.1178.40114.5K294 A295K294-K297 WeakPolarHBondContact O-CG 3.15Å; K294-K297 PolarHBondContact O-N 3.18Å; A295-K297 PolarHBondContact O-N 3.22Å
298D90Very high89.6Confident39 Ų3953.1 Ų53.121%0.20925%0.253CS..  trans-10783.8-176.8-172-17.8000110.3K294 A295 K300 H301 F302K294-D298 PolarHBondContact O-N 3.19Å; A295-D298 PolarHBondContact O-N 2.99Å; D298-K300 PolarHBondContact O-N 3.44Å; D298-K300 PolarHBondContact OD1-N 3.04Å; D298-K300 VanDerWaalsContact OD1-N 3.12Å; D298-H301 VanDerWaalsContact CG-ND1 3.31Å; D298-H301 IonicContact OD1-CE1 2.75Å; D298-H301 IonicContact OD1-CG 3.18Å; D298-H301 PolarHBondContact OD1-N 3.31Å; D298-H301 IonicContact OD1-ND1 2.81Å; D298-H301 PolarHBondContact OD1-ND1 3.39Å; D298-H301 VanDerWaalsContact OD1-ND1 3.1Å; D298-H301 IonicContact OD2-CE1 2.97Å; D298-H301 IonicContact OD2-CG 2.85Å; D298-H301 IonicContact OD2-ND1 3.92Å; D298-H301 PolarHBondContact OD2-ND1 3.4Å; D298-F302 HydrophobicContact CB-CD2 3.8Å; D298-F302 HydrophobicContact CB-CE2 4.05Å; D298-F302 WeakPolarHBondContact O-CD2 3.15Å; D298-F302 PolarHBondContact O-N 3.48Å
299L87Confident89.9Confident114 Ų11447.9 Ų47.960%0.59723%0.234SC*.THydrogen-bonded Turntrans-74.9-4.4177.3-56.8176.8000113.2
300K89.1Confident90Very high165 Ų16547.5 Ų47.572%0.71723%0.233SC*.THydrogen-bonded Turntrans-89.3-46.6-178.4-179.1-176.8171.7-124.90111.2D298D298-K300 PolarHBondContact O-N 3.44Å; D298-K300 PolarHBondContact OD1-N 3.04Å; D298-K300 VanDerWaalsContact OD1-N 3.12Å
301H90.1Very high90.3Very high42 Ų4247.4 Ų47.419%0.19423%0.233CC..THydrogen-bonded Turntrans-97.8-14.4-175.4-47.3108.6000113P206 N207 F208 D298P206-H301 CarbonylContact C-O 3.52Å; P206-H301 WeakPolarHBondContact CA-O 3.4Å; P206-H301 WeakPolarHBondContact CB-O 3.34Å; N207-H301 PolarHBondContact N-O 3.4Å; N207-H301 PolarHBondContact O-CD2 2.89Å; F208-H301 HydrophobicContact CD2-CB 3.87Å; F208-H301 HydrophobicContact CE2-CB 3.48Å; F208-H301 VanDerWaalsContact CE2-CB 3.48Å; F208-H301 HydrophobicContact CZ-CB 3.85Å; D298-H301 VanDerWaalsContact CG-ND1 3.31Å; D298-H301 IonicContact OD1-CE1 2.75Å; D298-H301 IonicContact OD1-CG 3.18Å; D298-H301 PolarHBondContact OD1-N 3.31Å; D298-H301 IonicContact OD1-ND1 2.81Å; D298-H301 PolarHBondContact OD1-ND1 3.39Å; D298-H301 VanDerWaalsContact OD1-ND1 3.1Å; D298-H301 IonicContact OD2-CE1 2.97Å; D298-H301 IonicContact OD2-CG 2.85Å; D298-H301 IonicContact OD2-ND1 3.92Å; D298-H301 PolarHBondContact OD2-ND1 3.4Å
302F89.4Confident90.3Very high5 Ų546.2 Ų46.22%0.02223%0.228CC..SBendtrans-120.7125.5178.7-56.9-97.1000110.8P206 F208 M270 F271 R289 A295 D298 F306P206-F302 HydrophobicContact CB-CD1 3.83Å; P206-F302 HydrophobicContact CB-CE1 3.78Å; P206-F302 HydrophobicContact CB-CG 4.5Å; P206-F302 HydrophobicContact CB-CZ 4.42Å; P206-F302 HydrophobicContact CG-CD1 3.7Å; P206-F302 HydrophobicContact CG-CE1 3.64Å; F208-F302 HydrophobicContact CE2-CD2 4.43Å; F208-F302 HydrophobicContact CE2-CE1 4.25Å; F208-F302 AromaticContact CE2-CE2 3.69Å; F208-F302 HydrophobicContact CE2-CE2 3.69Å; F208-F302 AromaticContact CE2-CZ 3.58Å; F208-F302 HydrophobicContact CE2-CZ 3.58Å; F208-F302 AromaticContact CZ-CE2 3.71Å; F208-F302 HydrophobicContact CZ-CE2 3.71Å; F208-F302 AromaticContact CZ-CZ 3.77Å; F208-F302 HydrophobicContact CZ-CZ 3.77Å; M270-F302 HydrophobicContact CB-CZ 4.3Å; F271-F302 HydrophobicContact CB-CE1 4.35Å; F271-F302 HydrophobicContact CB-CZ 4.03Å; F271-F302 AromaticContact CD1-CE1 3.47Å; F271-F302 HydrophobicContact CD1-CE1 3.47Å; F271-F302 VanDerWaalsContact CD1-CE1 3.47Å; F271-F302 AromaticContact CD1-CZ 3.72Å; F271-F302 HydrophobicContact CD1-CZ 3.72Å; F271-F302 AromaticContact CE1-CE1 4Å; F271-F302 HydrophobicContact CE1-CE1 4Å; F271-F302 HydrophobicContact CG-CE1 4.15Å; F271-F302 HydrophobicContact CG-CZ 4.26Å; R289-F302 HydrophobicContact CG-CB 4.28Å; A295-F302 HydrophobicContact CB-CD1 3.75Å; A295-F302 HydrophobicContact CB-CD2 4.01Å; A295-F302 HydrophobicContact CB-CE1 3.77Å; A295-F302 HydrophobicContact CB-CE2 4.02Å; A295-F302 HydrophobicContact CB-CG 3.87Å; A295-F302 HydrophobicContact CB-CZ 3.89Å; D298-F302 HydrophobicContact CB-CD2 3.8Å; D298-F302 HydrophobicContact CB-CE2 4.05Å; D298-F302 WeakPolarHBondContact O-CD2 3.15Å; D298-F302 PolarHBondContact O-N 3.48Å; F302-F306 HydrophobicContact CB-CB 4.37Å; F302-F306 HydrophobicContact CB-CD1 4.49Å; F302-F306 HydrophobicContact CB-CG 4.4Å; F302-F306 AromaticContact CD1-CD1 3.66Å; F302-F306 HydrophobicContact CD1-CD1 3.66Å; F302-F306 HydrophobicContact CD1-CD2 4.2Å; F302-F306 AromaticContact CD1-CE1 3.64Å; F302-F306 HydrophobicContact CD1-CE1 3.64Å; F302-F306 HydrophobicContact CD1-CE2 4.2Å; F302-F306 AromaticContact CD1-CG 3.94Å; F302-F306 HydrophobicContact CD1-CG 3.94Å; F302-F306 AromaticContact CD1-CZ 3.93Å; F302-F306 HydrophobicContact CD1-CZ 3.93Å; F302-F306 HydrophobicContact CE1-CD1 4.38Å; F302-F306 AromaticContact CE1-CE1 3.91Å; F302-F306 HydrophobicContact CE1-CE1 3.91Å; F302-F306 HydrophobicContact CE1-CZ 4.02Å; F302-F306 HydrophobicContact CG-CD1 4.48Å
303H86.6Confident89.7Confident100 Ų10049 Ų4946%0.46324%0.242SC..  trans-69.1159.2176.6-169.7-108.1000111.6R289 N305 F306R289-H303 WeakPolarHBondContact CD-O 3.36Å; H303-N305 VanDerWaalsContact C-N 3.31Å; H303-N305 PolarHBondContact ND1-OD1 3.42Å; H303-N305 PolarHBondContact O-N 2.93Å; H303-F306 VanDerWaalsContact O-CB 3.23Å; H303-F306 WeakPolarHBondContact O-CB 3.46Å; H303-F306 PolarHBondContact O-N 2.61Å
304S82.4Confident88.1Confident80 Ų8055 Ų5556%0.55927%0.27SS*.THydrogen-bonded Turntrans-55.8-43.3-174.853.30000113.1F306S304-F306 VanDerWaalsContact C-N 3.29Å; S304-F306 PolarHBondContact O-N 2.79Å
305N85.2Confident86Confident102 Ų10254.1 Ų54.155%0.54527%0.269SS..THydrogen-bonded Turntrans-83.211.5179.277.5-17.9000115.1H303 S307H303-N305 VanDerWaalsContact C-N 3.31Å; H303-N305 PolarHBondContact ND1-OD1 3.42Å; H303-N305 PolarHBondContact O-N 2.93Å; N305-S307 PolarHBondContact O-N 2.82Å
306F90.5Very high83.2Confident2 Ų261 Ų611%0.00931%0.306CS..  trans-60133.1177.9176.5-102.1000111M202 N203 S204 P206 F271 R289 I292 A295 F302 H303 S304 I308M202-F306 HydrophobicContact CG-CE2 3.59Å; M202-F306 HydrophobicContact CG-CZ 4.12Å; M202-F306 HydrophobicContact SD-CE2 3.97Å; M202-F306 HydrophobicContact SD-CZ 4.37Å; N203-F306 WeakPolarHBondContact O-CA 3.03Å; N203-F306 WeakPolarHBondContact O-CD2 3.38Å; S204-F306 VanDerWaalsContact O-CD2 3.3Å; S204-F306 WeakPolarHBondContact O-CD2 3.19Å; P206-F306 HydrophobicContact CG-CD2 4.03Å; P206-F306 HydrophobicContact CG-CE2 3.44Å; P206-F306 VanDerWaalsContact CG-CE2 3.44Å; P206-F306 HydrophobicContact CG-CZ 3.94Å; F271-F306 HydrophobicContact CD1-CZ 4.47Å; F271-F306 HydrophobicContact CE1-CE1 4.43Å; F271-F306 AromaticContact CE1-CZ 3.79Å; F271-F306 HydrophobicContact CE1-CZ 3.79Å; F271-F306 HydrophobicContact CE2-CZ 4.29Å; F271-F306 HydrophobicContact CZ-CE1 4.29Å; F271-F306 AromaticContact CZ-CZ 3.68Å; F271-F306 HydrophobicContact CZ-CZ 3.68Å; R289-F306 HydrophobicContact CB-CB 4.12Å; R289-F306 HydrophobicContact CB-CD1 4.06Å; R289-F306 VanDerWaalsContact CB-O 3.27Å; R289-F306 WeakPolarHBondContact CB-O 3.48Å; R289-F306 HydrophobicContact CG-CB 4.28Å; R289-F306 HydrophobicContact CG-CD1 4.04Å; R289-F306 PolarHBondContact N-O 3.16Å; I292-F306 HydrophobicContact CD1-CD1 4.2Å; I292-F306 HydrophobicContact CD1-CE1 3.73Å; A295-F306 HydrophobicContact CB-CD1 4.41Å; A295-F306 HydrophobicContact CB-CE1 4.32Å; F302-F306 HydrophobicContact CB-CB 4.37Å; F302-F306 HydrophobicContact CB-CD1 4.49Å; F302-F306 HydrophobicContact CB-CG 4.4Å; F302-F306 AromaticContact CD1-CD1 3.66Å; F302-F306 HydrophobicContact CD1-CD1 3.66Å; F302-F306 HydrophobicContact CD1-CD2 4.2Å; F302-F306 AromaticContact CD1-CE1 3.64Å; F302-F306 HydrophobicContact CD1-CE1 3.64Å; F302-F306 HydrophobicContact CD1-CE2 4.2Å; F302-F306 AromaticContact CD1-CG 3.94Å; F302-F306 HydrophobicContact CD1-CG 3.94Å; F302-F306 AromaticContact CD1-CZ 3.93Å; F302-F306 HydrophobicContact CD1-CZ 3.93Å; F302-F306 HydrophobicContact CE1-CD1 4.38Å; F302-F306 AromaticContact CE1-CE1 3.91Å; F302-F306 HydrophobicContact CE1-CE1 3.91Å; F302-F306 HydrophobicContact CE1-CZ 4.02Å; F302-F306 HydrophobicContact CG-CD1 4.48Å; H303-F306 VanDerWaalsContact O-CB 3.23Å; H303-F306 WeakPolarHBondContact O-CB 3.46Å; H303-F306 PolarHBondContact O-N 2.61Å; S304-F306 VanDerWaalsContact C-N 3.29Å; S304-F306 PolarHBondContact O-N 2.79Å; F306-I308 HydrophobicContact CE1-CG2 4.44Å; F306-I308 HydrophobicContact CZ-CG2 4.02Å
307S91.5Very high80.5Confident6 Ų664.9 Ų64.94%0.04232%0.319CS..EExtended strand (participates in β ladder)trans-151.2165.2171.171.10000111.5N203 H286 I287 N305N203-S307 WeakPolarHBondContact CB-OG 3.5Å; N203-S307 PolarHBondContact N-O 3.06Å; N203-S307 PolarHBondContact ND2-OG 3.18Å; N203-S307 PolarHBondContact O-N 2.72Å; H286-S307 PolarHBondContact CE1-OG 3.12Å; H286-S307 WeakPolarHBondContact NE2-CB 3.44Å; H286-S307 PolarHBondContact NE2-OG 2.62Å; I287-S307 VanDerWaalsContact O-CA 3.25Å; I287-S307 WeakPolarHBondContact O-CA 3.36Å; I287-S307 WeakPolarHBondContact O-CB 3.42Å; N305-S307 PolarHBondContact O-N 2.82Å
308I94.5Very high77.7Confident0 Ų065.7 Ų65.70%033%0.33CS..EExtended strand (participates in β ladder)trans-121.6151.8167.865.5176.8000109.5I200 K201 M202 F261 F271 I287 I292 F306 L310I200-I308 HydrophobicContact CG2-CB 4.4Å; K201-I308 CarbonylContact O-C 3.52Å; K201-I308 VanDerWaalsContact O-CA 3.23Å; K201-I308 WeakPolarHBondContact O-CA 3.44Å; M202-I308 HydrophobicContact CG-CG2 4.37Å; F261-I308 HydrophobicContact CE2-CD1 4.04Å; F261-I308 HydrophobicContact CZ-CD1 4.04Å; F271-I308 HydrophobicContact CE2-CD1 4.36Å; F271-I308 HydrophobicContact CE2-CG2 4.03Å; F271-I308 HydrophobicContact CZ-CG2 4.05Å; I287-I308 HydrophobicContact CB-CG1 3.88Å; I287-I308 HydrophobicContact CD1-CD1 4.04Å; I287-I308 HydrophobicContact CD1-CG1 3.92Å; I287-I308 HydrophobicContact CG1-CG1 4.43Å; I287-I308 HydrophobicContact CG2-CG1 4.45Å; I287-I308 PolarHBondContact N-O 3.33Å; I287-I308 PolarHBondContact O-N 2.9Å; I292-I308 HydrophobicContact CD1-CD1 4.3Å; I292-I308 HydrophobicContact CD1-CG1 3.97Å; I292-I308 HydrophobicContact CD1-CG2 4.31Å; F306-I308 HydrophobicContact CE1-CG2 4.44Å; F306-I308 HydrophobicContact CZ-CG2 4.02Å; I308-L310 HydrophobicContact CD1-CD2 4.44Å
309E94.1Very high75Confident16 Ų1671.5 Ų71.58%0.07536%0.361CS..EExtended strand (participates in β ladder)trans-120.7124.6172.9-47.5-167.5128.200108.7I200 K201 K284 I285 H286I200-E309 CarbonylContact C-O 3.56Å; I200-E309 VanDerWaalsContact CA-O 3.25Å; I200-E309 WeakPolarHBondContact CA-O 3.22Å; K201-E309 HydrophobicContact CB-CB 4.17Å; K201-E309 HydrophobicContact CB-CG 4.44Å; K201-E309 PolarHBondContact N-O 3.09Å; K201-E309 PolarHBondContact O-N 3.11Å; K284-E309 WeakPolarHBondContact CE-OE1 3.29Å; K284-E309 WeakPolarHBondContact CE-OE2 3.01Å; K284-E309 IonicContact NZ-OE1 2.69Å; K284-E309 PolarHBondContact NZ-OE1 2.93Å; K284-E309 IonicContact NZ-OE2 2.71Å; K284-E309 PolarHBondContact NZ-OE2 3.32Å; I285-E309 CarbonylContact O-C 3.41Å; I285-E309 VanDerWaalsContact O-CA 3.26Å; I285-E309 WeakPolarHBondContact O-CA 3.47Å; H286-E309 IonicContact CE1-OE1 3.78Å; H286-E309 IonicContact CG-OE1 2.91Å; H286-E309 IonicContact ND1-OE1 2.63Å; H286-E309 PolarHBondContact ND1-OE1 3.42Å
310L93.8Very high72.4Confident0 Ų074 Ų740%038%0.375CS..EExtended strand (participates in β ladder)trans-91.7128.7170.1-52.3-176.6000107.8L197 I200 I259 Y273 F275 K284 I285 I287 I308 F312L197-L310 HydrophobicContact CD1-CB 3.99Å; I200-L310 HydrophobicContact CD1-CD2 3.74Å; I200-L310 HydrophobicContact CG1-CD2 3.69Å; I200-L310 HydrophobicContact CG2-CD2 4.2Å; I259-L310 HydrophobicContact CD1-CD1 4.35Å; I259-L310 HydrophobicContact CD1-CD2 3.85Å; Y273-L310 HydrophobicContact CD1-CD1 4.34Å; Y273-L310 HydrophobicContact CE1-CD1 4.06Å; F275-L310 HydrophobicContact CD1-CD1 4.41Å; F275-L310 HydrophobicContact CE1-CD1 3.96Å; F275-L310 HydrophobicContact CZ-CD1 4.33Å; K284-L310 WeakPolarHBondContact CA-O 3.45Å; I285-L310 PolarHBondContact N-O 3.15Å; I285-L310 PolarHBondContact O-N 2.77Å; I287-L310 HydrophobicContact CD1-CD1 3.82Å; I287-L310 HydrophobicContact CD1-CD2 4.46Å; I287-L310 HydrophobicContact CD1-CG 3.78Å; I308-L310 HydrophobicContact CD1-CD2 4.44Å; L310-F312 HydrophobicContact CB-CE2 3.8Å; L310-F312 HydrophobicContact CB-CZ 4.04Å; L310-F312 HydrophobicContact CD1-CZ 4.3Å
311I91.3Very high69.7Low34 Ų3470.9 Ų70.917%0.17437%0.374CS..EExtended strand (participates in β ladder)trans-121.5117.9-179.3-62.8169.7000108.5S198 M199 K201 T283 K284S198-I311 PolarHBondContact N-O 3.45Å; M199-I311 HydrophobicContact CB-CB 4.38Å; M199-I311 HydrophobicContact CE-CD1 4Å; M199-I311 PolarHBondContact N-O 3.19Å; M199-I311 VanDerWaalsContact N-O 3.12Å; M199-I311 PolarHBondContact O-N 3.03Å; K201-I311 HydrophobicContact CD-CD1 4.02Å; K201-I311 VanDerWaalsContact CE-CD1 3.4Å; K201-I311 HydrophobicContact CG-CD1 3.84Å; T283-I311 WeakPolarHBondContact O-CA 3.41Å; K284-I311 HydrophobicContact CG-CG1 4.21Å
312F86.5Confident67.1Low8 Ų874.1 Ų74.14%0.03540%0.401CS..EExtended strand (participates in β ladder)trans-101162.9176-52.8-89000109.6K195 V196 L197 L253 F275 I280 T283 L310K195-F312 HydrophobicContact CB-CD1 3.78Å; K195-F312 HydrophobicContact CB-CE1 3.89Å; V196-F312 CarbonylContact O-C 3.53Å; V196-F312 WeakPolarHBondContact O-CA 3.41Å; V196-F312 WeakPolarHBondContact O-CB 3.5Å; L197-F312 HydrophobicContact CB-CD1 3.96Å; L197-F312 HydrophobicContact CB-CE1 3.93Å; L197-F312 HydrophobicContact CD1-CD1 4.05Å; L197-F312 HydrophobicContact CD1-CE1 3.78Å; L197-F312 HydrophobicContact CD1-CZ 4.03Å; L197-F312 HydrophobicContact CG-CE1 4.45Å; L253-F312 HydrophobicContact CD1-CE1 4.44Å; F275-F312 HydrophobicContact CZ-CZ 4.42Å; I280-F312 HydrophobicContact CG2-CD2 4.05Å; I280-F312 HydrophobicContact CG2-CE1 4.33Å; I280-F312 HydrophobicContact CG2-CE2 3.52Å; I280-F312 HydrophobicContact CG2-CZ 3.68Å; T283-F312 PolarHBondContact O-N 3.28Å; L310-F312 HydrophobicContact CB-CE2 3.8Å; L310-F312 HydrophobicContact CB-CZ 4.04Å; L310-F312 HydrophobicContact CD1-CZ 4.3Å
313L79.5Confident64.4Low58 Ų5879.5 Ų79.530%0.30444%0.44SS..PPolyproline II helixtrans-72152.9174.6-62.5-177.6000111.8V196 N250 S481V196-L313 HydrophobicContact CB-CB 4.29Å; V196-L313 HydrophobicContact CB-CD1 4.16Å; V196-L313 HydrophobicContact CB-CG 4.18Å; V196-L313 HydrophobicContact CG1-CD1 3.7Å; V196-L313 HydrophobicContact CG1-CG 4.08Å; V196-L313 PolarHBondContact O-N 3.12Å; N250-L313 HydrophobicContact CB-CD1 4.44Å; L313-S481 WeakPolarHBondContact O-CB 3.25Å
314E63.6Low61.7Low131 Ų13181.3 Ų81.361%0.61246%0.457SS*.PPolyproline II helixtrans-79.1162172.5-79.3154.9-178.700111.3T283T283-E314 HydrophobicContact CG2-CB 4.42Å; T283-E314 HydrophobicContact CG2-CG 3.62Å
315D48.3Very low59.4Low56 Ų5683.1 Ų83.130%0.29947%0.47SS..  trans-104.3108.9170.4-165.3-45000105.7R317 E480 S481D315-R317 PolarHBondContact O-N 2.9Å; D315-R317 IonicContact OD1-CZ 2.64Å; D315-R317 IonicContact OD1-NE 3.55Å; D315-R317 PolarHBondContact OD1-NE 2.95Å; D315-R317 IonicContact OD1-NH2 3.52Å; D315-R317 PolarHBondContact OD1-NH2 3.14Å; D315-R317 IonicContact OD2-NH2 3.43Å; D315-R317 PolarHBondContact OD2-NH2 3.43Å; D315-E480 VanDerWaalsContact OD2-CA 3.32Å; D315-E480 WeakPolarHBondContact OD2-CA 3.25Å; D315-E480 WeakPolarHBondContact OD2-CB 3.44Å; D315-S481 PolarHBondContact OD2-N 3.12Å
316D35.6Very low56.8Low146 Ų14687 Ų8778%0.78149%0.485SS*.  trans-76.359.2-168.4-71-39.6000112.6
317R32.6Very low54.1Low118 Ų11895.9 Ų95.945%0.44553%0.526SS..  trans-147100.1172.1-77.4171.8-64.5-1495111.3D315 E480D315-R317 PolarHBondContact O-N 2.9Å; D315-R317 IonicContact OD1-CZ 2.64Å; D315-R317 IonicContact OD1-NE 3.55Å; D315-R317 PolarHBondContact OD1-NE 2.95Å; D315-R317 IonicContact OD1-NH2 3.52Å; D315-R317 PolarHBondContact OD1-NH2 3.14Å; D315-R317 IonicContact OD2-NH2 3.43Å; D315-R317 PolarHBondContact OD2-NH2 3.43Å; R317-E480 IonicContact CZ-OE1 2.63Å; R317-E480 IonicContact NH1-OE1 2.77Å; R317-E480 PolarHBondContact NH1-OE1 3.08Å; R317-E480 IonicContact NH2-OE1 3.86Å; R317-E480 PolarHBondContact NH2-OE1 3.3Å
318D30.2Very low51.1Low157 Ų157100.6 Ų100.684%0.8456%0.559SS**SBend168.673.1129.1-84.4-9.4000109.6
319D33.2Very low48Very low161 Ų161106.9 Ų106.986%0.86160%0.597SS**  trans18079150.4-103.4-21.9000110.1
320D32Very low44.8Very low168 Ų168113.6 Ų113.690%0.89863%0.628SS**  trans-115.588.8171.7-164.63.9000109.8
321S33.3Very low41.5Very low98 Ų98120.7 Ų120.769%0.68566%0.662SS**  trans-149.162.6-177.258.90000114.4
322S34.4Very low38.6Very low111 Ų111127.7 Ų127.778%0.77669%0.691SS**SBendtrans-162.280.4149.316.30000114.3
323S33.1Very low35.6Very low118 Ų118138.7 Ų138.783%0.82573%0.732SS**  trans41.8108.3142.361.40000119.7
324V29.5Very low33.1Very low137 Ų137141.3 Ų141.383%0.8375%0.75SS**  trans-82.5146.7154.7175.90000109.9E326V324-E326 HydrophobicContact CG1-CG 4.27Å
325S34.8Very low31.5Very low118 Ų118143.7 Ų143.783%0.82576%0.759SS**  trans-131.7119.9158.462.40000109.7
326E30.3Very low30.6Very low185 Ų185147.9 Ų147.986%0.86478%0.781SS**  trans-85.2140.8177.6-57.4-178.2122.800111.4V324V324-E326 HydrophobicContact CG1-CG 4.27Å
327E33Very low30.2Very low188 Ų188147 Ų14788%0.87978%0.781SS**  trans-161.9153.8142-124.9179.5-166.400113.5
328S30.2Very low30Very low105 Ų105146.3 Ų146.373%0.73480%0.795SS**  trans74.595.9165.870.30000121.4
329V28.9Very low29.7Very low131 Ų131149.7 Ų149.779%0.79480%0.797SS**  69.1126.9114.7172.60000121.5
330E25.9Very low29.4Very low157 Ų157146.2 Ų146.273%0.73479%0.791SS**  trans31.2125.8155.9-91.469.9177.100123.8
331E26.3Very low29.3Very low150 Ų150145.5 Ų145.570%0.70179%0.793SS**  trans47.1102.4142.4-61.4-164.2154.100120.8
332K29.8Very low29.1Very low181 Ų181144.6 Ų144.679%0.78780%0.799SS**  -172.4164.4105-96.1143.2-152.578.20113.6
333R23.8Very low28.8Very low238 Ų238147.3 Ų147.390%0.89880%0.804SS**  trans-88.5156.1179.4-63.8169.8173.7147.6-2.7111.4
334V26.7Very low28.5Very low113 Ų113145.7 Ų145.769%0.68580%0.798SS**  151148.2116.8173.60000110.5
335F29Very low28.6Very low181 Ų181148.8 Ų148.879%0.79480%0.8SS**  trans77.5137.9-176-60.5-70.3000115.7
336N29.8Very low28.4Very low144 Ų144151.2 Ų151.277%0.7780%0.803SS**  cis-134.7150.13.2-143.3-18.7000112.7
337T27.8Very low28.2Very low127 Ų127152.1 Ų152.178%0.77980%0.8SS**  trans-140.1124.7-163.253.40000115.2
338S27.6Very low28.1Very low104 Ų104150.2 Ų150.273%0.72779%0.791SS**  trans-173.3145.6140.263.20000108.4
339Y25.4Very low28Very low228 Ų228151.7 Ų151.789%0.89479%0.79SS**SBendcis-133.6113.713.4-91.7-100.3000111.9
340A26.9Very low28.1Very low88 Ų88149.3 Ų149.373%0.72778%0.78SS**  trans-161.1150.5161.800000113.2
341T28.6Very low28.2Very low154 Ų154149 Ų14995%0.94578%0.783SS**  trans69.2154.1171.775.60000117.4
342G28.7Very low28.5Very low79 Ų79145.7 Ų145.781%0.81478%0.776SS**  trans150.220.5-175.800000116.8A344G342-A344 PolarHBondContact O-N 3.45Å
343L28.4Very low28.6Very low167 Ų167143 Ų14387%0.87477%0.771SS**  trans-85.4103.3-179.5-106.3172.7000112.2
344A27.9Very low29.1Very low84 Ų84138.2 Ų138.269%0.69476%0.763SS**  trans45.3118.9152.800000120.2G342G342-A344 PolarHBondContact O-N 3.45Å
345K30.2Very low29.6Very low202 Ų202141.1 Ų141.188%0.87877%0.766SS**  -169.2160.7120.5-111.7168.6-174.2179.10115.3
346L31.6Very low29.8Very low170 Ų170137 Ų13789%0.8976%0.759SS**  trans83.6131.6160.6-70.1164.4000120.6
347Y25.2Very low30Very low203 Ų203136.9 Ų136.980%0.79676%0.758SS**  trans-80.4172.8-172.1-102-111.2000114.3
348H32.5Very low30.3Very low149 Ų149136.6 Ų136.669%0.6976%0.757SS**  trans80.491147.9-82.5-53.8000120.7
349N28Very low30.7Very low136 Ų136136.3 Ų136.373%0.72775%0.754SS**  104.3136.9101.2-120.618.3000120.4
350S30Very low31.2Very low81 Ų81130.1 Ų130.157%0.56674%0.744SS**  trans69.4108.8144.5-59.10000120.5
351N28.3Very low31.6Very low151 Ų151131.8 Ų131.881%0.80775%0.746SS**  66.6145.7127-67.33.1000119.2
352S31.7Very low31.9Very low79 Ų79129.3 Ų129.355%0.55274%0.735SS**  cis-162.7159.66.5-127.60000113.8
353N33.4Very low32.3Very low126 Ų126130 Ų13067%0.67473%0.727SS**  trans73.2123.8139.9-63.7-2.8000121.4
354N33.5Very low32.4Very low136 Ų136127.9 Ų127.973%0.72772%0.721SS**  trans78.3144.7136.3-65.6-20.3000118.3
355K36.4Very low32.7Very low174 Ų174128.5 Ų128.576%0.75772%0.72SS**  cis-159.7137.17.3-133.4171.9-174.6179.70111.8
356S34.6Very low32.7Very low94 Ų94125.5 Ų125.566%0.65771%0.714SS**  trans51.9155.4139.261.80000121.3
357L33.9Very low32.7Very low142 Ų142125.2 Ų125.274%0.74371%0.713SS**  cis-138143.617.4-97.898.5000112.6
358T32.5Very low32.9Very low122 Ų122119.9 Ų119.975%0.74871%0.705SS**  trans28.1151.5130.375.50000121.6
359S36.9Very low32.9Very low97 Ų97117.9 Ų117.968%0.67871%0.708SS**  cis-162.4158.333.455.60000115.4
360S35.7Very low32.8Very low98 Ų98116.6 Ų116.669%0.68571%0.709SS**  trans58.1135.1144.4560000120.5
361T36Very low32.7Very low123 Ų123118.2 Ų118.276%0.75572%0.716SS**  cis-161.3146.76.2-0.90000112.6
362S35.5Very low32.6Very low102 Ų102117.5 Ų117.571%0.71371%0.713SS**  trans27.2147.314460.90000122.1
363S35.5Very low32.6Very low94 Ų94120.6 Ų120.666%0.65772%0.723SS**  cis-156.4136.921.5-15.20000109.7
364T30.2Very low32.2Very low122 Ų122120.3 Ų120.375%0.74873%0.726SS**  45.8139.393.871.50000115
365S35.1Very low32.1Very low97 Ų97122.1 Ų122.168%0.67873%0.727SS**  cis-176.2165.616.722.20000108.8
366N30.6Very low31.6Very low139 Ų139121.6 Ų121.674%0.74373%0.728SS**  cis-167.3-172.3-10.1-95.7-4.9000108.3
367L32.1Very low31.3Very low164 Ų164124.3 Ų124.386%0.85973%0.733SS**  trans74147.6172.3-79.462.9000117.3
368S28.9Very low31.1Very low92 Ų92124.8 Ų124.864%0.64374%0.735SS**  cis174.6167.9-4647.90000109.7
369S32Very low30.9Very low107 Ų107123.2 Ų123.275%0.74873%0.729SS**  trans65.8124.9-178.957.50000114.8
370S26.9Very low30.6Very low108 Ų108125.6 Ų125.676%0.75573%0.734SS**  74.1129.953.5-56.80000111.9
371T26.6Very low30.4Very low116 Ų116127 Ų12771%0.71273%0.734SS**  cis-157.5169.27.8-4.20000111.8
372N26.4Very low30.3Very low136 Ų136127.6 Ų127.673%0.72773%0.732SS**  trans6.9134.5154.9-54.5-11.8000119.6
373N31.4Very low30.1Very low143 Ų143128.9 Ų128.977%0.76573%0.731SS**  trans-146.681.5145-105.7-26.4000111.6F375N373-F375 WeakPolarHBondContact OD1-CE2 3.38Å
374T26.4Very low30.1Very low121 Ų121130.4 Ų130.474%0.74273%0.732SS**  trans-62142.814442.70000108.9
375F30.4Very low30.3Very low173 Ų173130.7 Ų130.776%0.75973%0.729SS**  trans-137.3117.1160.4-109-77.2000111.9N373N373-F375 WeakPolarHBondContact OD1-CE2 3.38Å
376E26.7Very low30.3Very low163 Ų163131.7 Ų131.776%0.76273%0.727SS**  trans-94.9158.9170.1-65.8178.4110.700110.5
377I27.2Very low30.4Very low151 Ų151130.8 Ų130.877%0.77472%0.722SS**  trans4.6116.8144.9-49169.7000116.1
378I30.4Very low30.6Very low153 Ų153128.5 Ų128.579%0.78571%0.711SS**  trans-134128.9150-62.5-176.1000109.2
379S27.7Very low30.9Very low88 Ų88130.1 Ų130.162%0.61571%0.712SS**  trans-97150.3171.9-54.10000110.8
380N31.2Very low31.2Very low147 Ų147130.8 Ų130.879%0.78671%0.707SS**  177.9132.9128.5-93.5-29.8000115.5
381N31.1Very low31.6Very low129 Ų129131.7 Ų131.769%0.6970%0.704SS**  trans16.4134.7134-51.3-13.5000118.7
382N34Very low32.1Very low134 Ų134132.9 Ų132.972%0.71771%0.706SS**  -168.4150.268.4-96.7-55.4000114.5
383N31.8Very low32.5Very low129 Ų129132.4 Ų132.469%0.6970%0.703SS**  trans33.2134.6136.2-53.2-12.5000119.8
384N35.8Very low32.8Very low126 Ų126131.5 Ų131.567%0.67470%0.697SS**  -171.5147.953.9-111.7-32.4000112.4
385N33.1Very low33.3Very low128 Ų128132.3 Ų132.368%0.68470%0.697SS**  trans53.4148.7136.8-60.5-6.9000121.3
386N35Very low33.6Very low119 Ų119127.9 Ų127.964%0.63669%0.687SS**  cis-161.1153.75.8-124.22.2000113.9
387N33.7Very low34.1Very low119 Ų119126.5 Ų126.564%0.63669%0.685SS**  trans66121.8139.2-71.22.9000125.1
388N35.9Very low34.6Very low117 Ų117125.3 Ų125.363%0.62668%0.681SS**  100.3100.4119.2-71.18000123.4
389N35.4Very low35Very low126 Ų126124.3 Ų124.367%0.67468%0.677SS**  96.4134.6106.2-73.63.7000124.2
390N37.5Very low35.4Very low121 Ų121128.6 Ų128.665%0.64768%0.684SS**  trans94.791.6135.1-72.45.1000123
391N35.4Very low35.7Very low126 Ų126128.8 Ų128.867%0.67468%0.683SS**  86.7143.6104.2-69.7-3.1000123.8
392N37.3Very low35.9Very low141 Ų141128.1 Ų128.175%0.75468%0.68SS**  trans82.3144144.8-70.6-10.8000121
393N34.6Very low36.2Very low127 Ų127128 Ų12868%0.67968%0.679SS**  cis-171178.5-26.8-150-12.6000111.7
394I38.1Very low36.5Very low123 Ų123128.9 Ų128.963%0.63168%0.679SS**  trans86.6105.9145.8-74.9160.4000120.9
395N36.5Very low36.5Very low139 Ų139128.8 Ų128.874%0.74368%0.679SS**  68.1153.6125.5-63.29.4000122.3
396S37.2Very low36.7Very low80 Ų80126.4 Ų126.456%0.55967%0.672SS**  cis-170.5159.7-5.5-115.40000115.1
397N37.8Very low36.7Very low134 Ų134126.4 Ų126.472%0.71767%0.672SS**  trans70.7149.2142.2-64.67.6000120.7
398N36.9Very low36.9Very low126 Ų126128.4 Ų128.467%0.67468%0.675SS**  cis-167.7172.9-20.6-113-17.7000113.6
399N38.4Very low36.9Very low131 Ų131128.3 Ų128.370%0.70168%0.675SS**  trans81.7117.3165.9-58.8-29.3000116.4
400K36.7Very low37Very low179 Ų179127.6 Ų127.678%0.77867%0.671SS**  80.2139.562.4-75.2-177170.4-172.10111.9
401I37.9Very low36.9Very low150 Ų150127.9 Ų127.977%0.76967%0.673SS**  cis-137.7128.131.9-69.2176.3000107.5
402N35.7Very low36.7Very low115 Ų115128 Ų12862%0.61567%0.673SS**  52.514095.6-67.957.9000114.3
403D39.1Very low36.6Very low131 Ų131127 Ų12770%0.70167%0.668SS**  cis-156.1-170.83.4-120.6-32.7000108.5
404E38.1Very low36.4Very low148 Ų148127.3 Ų127.369%0.69267%0.67SS**  cis-154.2171.311.5-143.2-163.9-153.100112.1
405N36.3Very low36.1Very low124 Ų124128.8 Ų128.866%0.66368%0.677SS**  trans32.9141.4143-78.5-22000124.6
406S38.2Very low35.7Very low79 Ų79128.4 Ų128.455%0.55267%0.673SS**  cis-168.2154.8-13.377.20000113.7
407N34.7Very low35.3Very low118 Ų118131.2 Ų131.263%0.63168%0.682SS**  trans61144.3146.9-61.9-45.7000119.4
408K37.7Very low34.9Very low162 Ų162131.2 Ų131.270%0.70468%0.682SS**  cis-171.1164.2-2.1-112.8175.5179.4101.60106.7
409N35.4Very low34.8Very low114 Ų114132 Ų13261%0.6169%0.686SS**  cis-159.4168.32.7-144.37.2000112.2
410N36.6Very low34.4Very low111 Ų111130.8 Ų130.859%0.59469%0.688SS**  trans55110.3145.5-72.2-1.6000124
411N35.6Very low33.9Very low128 Ų128131.8 Ų131.868%0.68469%0.693SS**  79142.2116.7-63.7-16.7000122.4
412N32.9Very low33.4Very low127 Ų127128.9 Ų128.968%0.67969%0.686SS**  cis-167.8172.6-29.5-136.3-27000111.8
413N34.6Very low33Very low121 Ų121127.6 Ų127.665%0.64769%0.692SS**  trans79.992.4156.4-61.1-18.7000121.9
414N30.9Very low32.5Very low134 Ų134131.6 Ų131.672%0.71770%0.697SS**  80.7146108.7-63.9-16.6000124.5
415I30.8Very low32Very low154 Ų154127.8 Ų127.879%0.7970%0.697SS**  trans77.8135.1160.3-63.1145.9000117.2
416I29.3Very low31.6Very low130 Ų130129.4 Ų129.467%0.66771%0.706SS**  cis178.2144.1-43.8-98.5161.7000106.9
417N27.6Very low31.1Very low140 Ų140132.5 Ų132.575%0.74972%0.717SS**  trans65.2133.2169.9-69.7-6.4000117.3
418N29.9Very low31.2Very low134 Ų134129.7 Ų129.772%0.71771%0.706SS**  cis-150159.316.9-82.1-44.9000112.6
419N34.5Very low31.2Very low141 Ų141130.7 Ų130.775%0.75471%0.71SS**  trans48.199.5156.4-56.4-2.7000118.3
420S30.1Very low31.5Very low106 Ų106130 Ų13074%0.74171%0.705SS**  cis82.8131.743.692.10000115.4
421F26.2Very low31.6Very low200 Ų200128.7 Ų128.788%0.87770%0.702SS**  cis-149.5145.3-19.8-146.1-129000112.8
422S26.5Very low31.5Very low90 Ų90131.7 Ų131.763%0.62971%0.708SS**  trans-36.3150.7176.854.60000121.5
423A27.8Very low31.5Very low88 Ų88131.3 Ų131.373%0.72771%0.707SS**  -160.8114.6124.200000112.1
424W28.6Very low31.3Very low214 Ų214137.6 Ų137.681%0.81172%0.721SS**  trans164.6127.9141.2-90.210.4000113.5
425G28.2Very low31.5Very low68 Ų68135.3 Ų135.370%0.70173%0.729SS**  trans61.7111.5134.800000120.6
426N27Very low31.6Very low159 Ų159132.3 Ų132.385%0.8572%0.722SS**  trans-80.7169.9163.2-78.6-41.3000112.4
427N28.3Very low32.2Very low144 Ų144133.3 Ų133.377%0.7772%0.722SS**  trans74.688.5169.4-63.1-15.5000117.6
428S37.3Very low32.9Very low59 Ų59133.1 Ų133.141%0.41372%0.72SS.*  trans-147.1125.9147.4-88.60000109.7I430S428-I430 PolarHBondContact O-N 2.77Å
429K38Very low34.2Very low182 Ų182128 Ų12879%0.79170%0.697SS**  trans-77.984.2-174.1-73.7-179.7-179.8171.40111.7V431 I441K429-V431 PolarHBondContact O-N 3.22Å; K429-I441 HydrophobicContact CB-CD1 4.34Å
430I40.1Very low35.6Very low99 Ų99126.1 Ų126.151%0.50868%0.682SS.*  trans-72.4109.3174-58.5173.3000109.9S428 K432 L438S428-I430 PolarHBondContact O-N 2.77Å; I430-K432 PolarHBondContact O-N 3.11Å; I430-L438 HydrophobicContact CG2-CD2 3.65Å
431V39.8Very low37.7Very low85 Ų85123.5 Ų123.552%0.51566%0.659SS.*  trans-85.2110.5174.8174.20000110.3K429 N433 I441K429-V431 PolarHBondContact O-N 3.22Å; V431-N433 PolarHBondContact O-N 2.6Å; V431-I441 HydrophobicContact CG2-CD1 3.81Å
432K33Very low40.1Very low190 Ų190114 Ų11483%0.82662%0.617SS**  trans-85.392.4172.1-68.4-179-179.5176.20110.4I430I430-K432 PolarHBondContact O-N 3.11Å
433N34Very low42.4Very low120 Ų120111.7 Ų111.764%0.64260%0.6SS**  trans-90.9142170.8-133.7-18000110.9V431 G435V431-N433 PolarHBondContact O-N 2.6Å; N433-G435 PolarHBondContact O-N 3.33Å; N433-G435 VanDerWaalsContact O-N 3.07Å
434R30.1Very low44.8Very low253 Ų253112.7 Ų112.796%0.95559%0.588SS**THydrogen-bonded Turntrans-73.6102.3-171.1-74.6178.7172.8162.8-3.2111.4
435G33.7Very low47.5Very low86 Ų86104.6 Ų104.689%0.88756%0.563SS**THydrogen-bonded Turntrans122.1-0.7164.800000117.1N433N433-G435 PolarHBondContact O-N 3.33Å; N433-G435 VanDerWaalsContact O-N 3.07Å
436S33.2Very low50.2Low91 Ų91107.2 Ų107.264%0.63656%0.562SS**SBendtrans-132.9171.3-175.353.30000113.6
437K42.2Very low52.8Low151 Ų151104.2 Ų104.266%0.65755%0.545SS*.  trans-55.8150.5-175.9-62.2176.1-176.6172.40111.7A439 A451K437-A439 PolarHBondContact O-N 2.61Å; K437-A451 HydrophobicContact CD-CB 3.78Å
438L42.8Very low55Low135 Ų135100.7 Ų100.771%0.70753%0.53SS*.  trans-53.9132.8161.8-74159.9000109.7I430I430-L438 HydrophobicContact CG2-CD2 3.65Å
439A56.7Low56.3Low28 Ų2898.1 Ų98.123%0.23151%0.512CS..  trans-128.2143.1174.700000108.8K437 P448 I449K437-A439 PolarHBondContact O-N 2.61Å; A439-P448 HydrophobicContact CB-CB 4.45Å; A439-I449 WeakPolarHBondContact CB-O 3.36Å
440F64.5Low57.4Low100 Ų10092.4 Ų92.444%0.43949%0.492SS..EExtended strand (participates in β ladder)trans-85.7174.5169.6-59-76.1000109.7P448 I449 N462F440-P448 CarbonylContact O-C 3.51Å; F440-P448 VanDerWaalsContact O-CA 3.26Å; F440-P448 WeakPolarHBondContact O-CA 3.41Å; F440-I449 HydrophobicContact CB-CB 4.26Å; F440-I449 HydrophobicContact CB-CD1 4.39Å; F440-I449 PolarHBondContact N-O 3.41Å; F440-I449 PolarHBondContact O-N 2.94Å; F440-N462 HydrophobicContact CB-CB 3.88Å; F440-N462 VanDerWaalsContact CD1-ND2 3.3Å; F440-N462 WeakPolarHBondContact CD1-ND2 3.32Å; F440-N462 HydrophobicContact CD2-CB 4.36Å; F440-N462 HydrophobicContact CG-CB 4.06Å
441I74.7Confident57.7Low51 Ų5190.8 Ų90.826%0.26249%0.493SS..EExtended strand (participates in β ladder)trans-122.5132.7171-63.8179.1000107.6K429 V431 P443K429-I441 HydrophobicContact CB-CD1 4.34Å; V431-I441 HydrophobicContact CG2-CD1 3.81Å; I441-P443 WeakPolarHBondContact O-CD 3.29Å
442C76.5Confident58.2Low0 Ų091.5 Ų91.50%050%0.498CS..  trans-74.9118.4174.7175.50000111.2K444 C445 N446 L447 I449 N462 H464C442-K444 PolarHBondContact O-N 3.02Å; C442-C445 PolarHBondContact O-N 2.65Å; C442-C445 VanDerWaalsContact SG-SG 3.68Å; C442-N446 VanDerWaalsContact O-CA 3.23Å; C442-N446 WeakPolarHBondContact O-CA 3.46Å; C442-N446 PolarHBondContact O-N 2.86Å; C442-L447 PolarHBondContact N-O 3.38Å; C442-I449 HydrophobicContact CB-CD1 3.97Å; C442-I449 HydrophobicContact CB-CG1 4.09Å; C442-N462 VanDerWaalsContact CA-O 3.31Å; C442-N462 WeakPolarHBondContact CA-O 3.43Å; C442-H464 WeakPolarHBondContact CB-ND1 3.49Å; C442-H464 PolarHBondContact SG-N 2.68Å
443P73.7Confident59.2Low42 Ų4284.3 Ų84.327%0.27347%0.469SS..THydrogen-bonded Turntrans-57.3-34.9179.6-26.134.3000113.8I441 E461 N462 Y463I441-P443 WeakPolarHBondContact O-CD 3.29Å; P443-E461 HydrophobicContact CG-CB 4.01Å; P443-E461 HydrophobicContact CG-CG 4.23Å; P443-N462 WeakPolarHBondContact CD-O 3.47Å; P443-Y463 HydrophobicContact CB-CE1 3.87Å; P443-Y463 HydrophobicContact CG-CD1 4.49Å; P443-Y463 HydrophobicContact CG-CD2 4.46Å; P443-Y463 HydrophobicContact CG-CE1 3.99Å; P443-Y463 HydrophobicContact CG-CE2 3.93Å
444K78.1Confident60.2Low110 Ų11080.3 Ų80.348%0.47845%0.449SS..THydrogen-bonded Turntrans-78.2-26.8-174.8-178.9159.6162.5-168.60115.5C442 Y463 C467C442-K444 PolarHBondContact O-N 3.02Å; K444-Y463 HydrophobicContact CB-CD1 4Å; K444-Y463 HydrophobicContact CB-CE1 4.16Å; K444-C467 HydrophobicContact CB-CB 4.27Å; K444-C467 HydrophobicContact CD-CB 4.41Å; K444-C467 WeakPolarHBondContact CD-O 3.24Å; K444-C467 WeakPolarHBondContact CE-O 3.44Å; K444-C467 HydrophobicContact CG-CB 4.3Å; K444-C467 PolarHBondContact NZ-O 2.98Å
445C86.5Confident61.7Low43 Ų4370.1 Ų70.129%0.29142%0.416SS..THydrogen-bonded Turntrans-123.3-4.4179.172.10000114C442 L447 H464 C467C442-C445 PolarHBondContact O-N 2.65Å; C442-C445 VanDerWaalsContact SG-SG 3.68Å; C445-L447 PolarHBondContact O-N 2.82Å; C445-H464 PolarHBondContact SG-ND1 2.72Å; C445-H464 VanDerWaalsContact SG-ND1 3.36Å; C445-C467 VanDerWaalsContact SG-SG 3.65Å
446N84.3Confident62.8Low124 Ų12466.5 Ų66.566%0.66338%0.377SS*.  trans56.111.4-178-66.9-75.4000116.1C442C442-N446 VanDerWaalsContact O-CA 3.23Å; C442-N446 WeakPolarHBondContact O-CA 3.46Å; C442-N446 PolarHBondContact O-N 2.86Å
447L81.9Confident63.9Low95 Ų9566.6 Ų66.650%0.49737%0.37SS..  trans-81150.2171.7-62.9177.3000111C442 C445C442-L447 PolarHBondContact N-O 3.38Å; C445-L447 PolarHBondContact O-N 2.82Å
448P73.8Confident64.5Low71 Ų7163.4 Ų63.446%0.46135%0.354SS..EExtended strand (participates in β ladder)trans-67.3135.3171.629.1-34.1000110.7A439 F440 T450 H464A439-P448 HydrophobicContact CB-CB 4.45Å; F440-P448 CarbonylContact O-C 3.51Å; F440-P448 VanDerWaalsContact O-CA 3.26Å; F440-P448 WeakPolarHBondContact O-CA 3.41Å; P448-T450 PolarHBondContact O-N 2.95Å; P448-H464 PolarHBondContact O-CE1 2.86Å; P448-H464 PolarHBondContact O-NE2 3.42Å
449I64.5Low65.2Low5 Ų562.2 Ų62.23%0.02635%0.348CS..EExtended strand (participates in β ladder)trans-84.9107.6167.3-65.1166000106.6A439 F440 C442 D453 S455 N462A439-I449 WeakPolarHBondContact CB-O 3.36Å; F440-I449 HydrophobicContact CB-CB 4.26Å; F440-I449 HydrophobicContact CB-CD1 4.39Å; F440-I449 PolarHBondContact N-O 3.41Å; F440-I449 PolarHBondContact O-N 2.94Å; C442-I449 HydrophobicContact CB-CD1 3.97Å; C442-I449 HydrophobicContact CB-CG1 4.09Å; I449-D453 HydrophobicContact CG2-CB 4.06Å; I449-S455 WeakPolarHBondContact CG2-OG 3.39Å; I449-N462 VanDerWaalsContact CD1-C 3.4Å; I449-N462 HydrophobicContact CD1-CB 3.73Å; I449-N462 WeakPolarHBondContact CD1-O 3.32Å
450T61.8Low65.2Low61 Ų6163.4 Ų63.437%0.37436%0.355SS..  trans-77.5166.8173.372.70000110.7P448 T452 D453P448-T450 PolarHBondContact O-N 2.95Å; T450-T452 PolarHBondContact O-N 3.22Å; T450-T452 PolarHBondContact OG1-N 3.14Å; T450-T452 PolarHBondContact OG1-OG1 3.02Å; T450-D453 WeakPolarHBondContact CA-OD2 3.02Å; T450-D453 VanDerWaalsContact CB-OD2 3.24Å; T450-D453 WeakPolarHBondContact CB-OD2 2.95Å; T450-D453 WeakPolarHBondContact CG2-OD2 3.18Å; T450-D453 PolarHBondContact N-OD2 3.4Å; T450-D453 PolarHBondContact O-N 3.41Å; T450-D453 VanDerWaalsContact O-N 3.11Å; T450-D453 PolarHBondContact OG1-OD2 3.26Å
451A45.7Very low64.9Low65 Ų6562.1 Ų62.154%0.53735%0.35SS..THydrogen-bonded Turntrans-72.519176.900000114.5K437K437-A451 HydrophobicContact CD-CB 3.78Å
452T50.2Low64.5Low101 Ų10160.6 Ų60.662%0.6234%0.343SS*.THydrogen-bonded Turntrans-133.8-4.4175.636.30000111.8T450T450-T452 PolarHBondContact O-N 3.22Å; T450-T452 PolarHBondContact OG1-N 3.14Å; T450-T452 PolarHBondContact OG1-OG1 3.02Å
453D55.2Low64.3Low39 Ų3962.6 Ų62.621%0.20935%0.351CS..SBendtrans-83.8121.8176.6-78-69.8000110.3I449 T450 S455 H464I449-D453 HydrophobicContact CG2-CB 4.06Å; T450-D453 WeakPolarHBondContact CA-OD2 3.02Å; T450-D453 VanDerWaalsContact CB-OD2 3.24Å; T450-D453 WeakPolarHBondContact CB-OD2 2.95Å; T450-D453 WeakPolarHBondContact CG2-OD2 3.18Å; T450-D453 PolarHBondContact N-OD2 3.4Å; T450-D453 PolarHBondContact O-N 3.41Å; T450-D453 VanDerWaalsContact O-N 3.11Å; T450-D453 PolarHBondContact OG1-OD2 3.26Å; D453-S455 PolarHBondContact O-N 3.07Å; D453-S455 PolarHBondContact O-OG 2.93Å; D453-H464 IonicContact OD1-CD2 3.77Å; D453-H464 IonicContact OD1-NE2 3.64Å; D453-H464 IonicContact OD2-NE2 3.19Å
454P53.3Low64.2Low36 Ų3660.9 Ų60.923%0.23434%0.339CS..  trans-55125169.3-21.832.4000109.3N250 W465N250-P454 HydrophobicContact CB-CB 4.04Å; N250-P454 HydrophobicContact CB-CG 3.96Å; P454-W465 HydrophobicContact CB-CB 3.72Å; P454-W465 HydrophobicContact CB-CG 4.38Å; P454-W465 PolarHBondContact O-N 2.81Å
455S63.4Low63.9Low38 Ų3856.1 Ų56.127%0.26632%0.318SS..EExtended strand (participates in β ladder)trans-154.1154.3-168.1490000113.5L252 I449 D453 Y463L252-S455 WeakPolarHBondContact CD1-O 3.44Å; I449-S455 WeakPolarHBondContact CG2-OG 3.39Å; D453-S455 PolarHBondContact O-N 3.07Å; D453-S455 PolarHBondContact O-OG 2.93Å; S455-Y463 CarbonylContact C-O 3.52Å; S455-Y463 WeakPolarHBondContact CA-O 3.27Å; S455-Y463 WeakPolarHBondContact CB-O 3.45Å
456I56.9Low63.1Low11 Ų1160.9 Ų60.96%0.05633%0.334CS..EExtended strand (participates in β ladder)trans-127.2134.7-171.8-162.6165.2000111.6L252 N462 Y463 W465 V468 F485 M490L252-I456 HydrophobicContact CD1-CB 3.34Å; L252-I456 HydrophobicContact CD1-CD1 3.61Å; L252-I456 HydrophobicContact CD1-CG1 3.43Å; L252-I456 VanDerWaalsContact CD1-CG1 3.43Å; I456-N462 CarbonylContact O-C 3.59Å; I456-N462 VanDerWaalsContact O-CA 3.24Å; I456-N462 WeakPolarHBondContact O-CA 3.37Å; I456-Y463 PolarHBondContact N-O 2.62Å; I456-Y463 PolarHBondContact O-N 2.85Å; I456-W465 HydrophobicContact CD1-CZ3 4.07Å; I456-V468 HydrophobicContact CG2-CG2 3.77Å; I456-F485 HydrophobicContact CD1-CE2 3.8Å; I456-F485 HydrophobicContact CD1-CZ 3.48Å; I456-F485 VanDerWaalsContact CD1-CZ 3.48Å; I456-F485 HydrophobicContact CG1-CZ 4.3Å; I456-M490 HydrophobicContact CD1-CE 3.34Å; I456-M490 HydrophobicContact CD1-SD 3.63Å
457N55.4Low62.7Low92 Ų9255.8 Ų55.849%0.49231%0.308SS..EExtended strand (participates in β ladder)trans-91.8124.5171.9-163.6-82.9000110.2S460 E461 N462N457-S460 PolarHBondContact ND2-O 2.75Å; N457-S460 WeakPolarHBondContact OD1-CA 3.49Å; N457-S460 PolarHBondContact OD1-N 3.09Å; N457-E461 CarbonylContact C-O 3.49Å; N457-E461 VanDerWaalsContact CA-O 3.26Å; N457-E461 WeakPolarHBondContact CA-O 3.24Å; N457-E461 PolarHBondContact ND2-O 2.81Å; N457-N462 VanDerWaalsContact ND2-CG 3.26Å; N457-N462 PolarHBondContact ND2-ND2 3.43Å; N457-N462 PolarHBondContact ND2-OD1 2.89Å
458R54.9Low62.2Low84 Ų8452 Ų5232%0.31729%0.288SS..EExtended strand (participates in β ladder)trans-128.1116.2174.3-170.9-177-172.9-148.54107.7S460 E461 Y463 N488R458-S460 VanDerWaalsContact C-N 3.26Å; R458-S460 PolarHBondContact O-N 3.01Å; R458-E461 PolarHBondContact N-O 2.95Å; R458-E461 PolarHBondContact O-N 2.89Å; R458-Y463 HydrophobicContact CB-CD2 4.36Å; R458-Y463 HydrophobicContact CB-CE2 4.19Å; R458-N488 PolarHBondContact NE-O 2.91Å; R458-N488 PolarHBondContact NH2-O 2.91Å
459N57.3Low62.4Low111 Ų11150.9 Ų50.959%0.59428%0.28SS*.THydrogen-bonded Turntrans51.639177.2-61.4-22000114.8E461N459-E461 VanDerWaalsContact C-N 3.31Å; N459-E461 PolarHBondContact O-N 3.05Å
460S56.9Low62.9Low53 Ų5350.7 Ų50.737%0.37128%0.279SS..THydrogen-bonded Turntrans82.2-20.1-175.6-37.90000116.2N457 R458 N462N457-S460 PolarHBondContact ND2-O 2.75Å; N457-S460 WeakPolarHBondContact OD1-CA 3.49Å; N457-S460 PolarHBondContact OD1-N 3.09Å; R458-S460 VanDerWaalsContact C-N 3.26Å; R458-S460 PolarHBondContact O-N 3.01Å; S460-N462 PolarHBondContact O-ND2 3.44Å
461E58.1Low63.5Low72 Ų7251.2 Ų51.234%0.33628%0.282SS..EExtended strand (participates in β ladder)trans-76.1154.9169.2-64.3-17113700111P443 N457 R458 N459 Y463P443-E461 HydrophobicContact CG-CB 4.01Å; P443-E461 HydrophobicContact CG-CG 4.23Å; N457-E461 CarbonylContact C-O 3.49Å; N457-E461 VanDerWaalsContact CA-O 3.26Å; N457-E461 WeakPolarHBondContact CA-O 3.24Å; N457-E461 PolarHBondContact ND2-O 2.81Å; R458-E461 PolarHBondContact N-O 2.95Å; R458-E461 PolarHBondContact O-N 2.89Å; N459-E461 VanDerWaalsContact C-N 3.31Å; N459-E461 PolarHBondContact O-N 3.05Å; E461-Y463 HydrophobicContact CB-CD2 4.39Å; E461-Y463 HydrophobicContact CB-CE2 3.7Å; E461-Y463 PolarHBondContact OE2-OH 2.89Å
462N66.8Low64.8Low19 Ų1954.7 Ų54.710%0.10229%0.285CS..EExtended strand (participates in β ladder)trans-120.8131.4178.1-60-95.5000109.1F440 C442 P443 I449 I456 N457 S460F440-N462 HydrophobicContact CB-CB 3.88Å; F440-N462 VanDerWaalsContact CD1-ND2 3.3Å; F440-N462 WeakPolarHBondContact CD1-ND2 3.32Å; F440-N462 HydrophobicContact CD2-CB 4.36Å; F440-N462 HydrophobicContact CG-CB 4.06Å; C442-N462 VanDerWaalsContact CA-O 3.31Å; C442-N462 WeakPolarHBondContact CA-O 3.43Å; P443-N462 WeakPolarHBondContact CD-O 3.47Å; I449-N462 VanDerWaalsContact CD1-C 3.4Å; I449-N462 HydrophobicContact CD1-CB 3.73Å; I449-N462 WeakPolarHBondContact CD1-O 3.32Å; I456-N462 CarbonylContact O-C 3.59Å; I456-N462 VanDerWaalsContact O-CA 3.24Å; I456-N462 WeakPolarHBondContact O-CA 3.37Å; N457-N462 VanDerWaalsContact ND2-CG 3.26Å; N457-N462 PolarHBondContact ND2-ND2 3.43Å; N457-N462 PolarHBondContact ND2-OD1 2.89Å; S460-N462 PolarHBondContact O-ND2 3.44Å
463Y71.4Confident66.2Low43 Ų4352.8 Ų52.817%0.16928%0.275CS..EExtended strand (participates in β ladder)trans-118.1149.5-179.2-65-112.9000110.1P443 K444 S455 I456 R458 E461P443-Y463 HydrophobicContact CB-CE1 3.87Å; P443-Y463 HydrophobicContact CG-CD1 4.49Å; P443-Y463 HydrophobicContact CG-CD2 4.46Å; P443-Y463 HydrophobicContact CG-CE1 3.99Å; P443-Y463 HydrophobicContact CG-CE2 3.93Å; K444-Y463 HydrophobicContact CB-CD1 4Å; K444-Y463 HydrophobicContact CB-CE1 4.16Å; S455-Y463 CarbonylContact C-O 3.52Å; S455-Y463 WeakPolarHBondContact CA-O 3.27Å; S455-Y463 WeakPolarHBondContact CB-O 3.45Å; I456-Y463 PolarHBondContact N-O 2.62Å; I456-Y463 PolarHBondContact O-N 2.85Å; R458-Y463 HydrophobicContact CB-CD2 4.36Å; R458-Y463 HydrophobicContact CB-CE2 4.19Å; E461-Y463 HydrophobicContact CB-CD2 4.39Å; E461-Y463 HydrophobicContact CB-CE2 3.7Å; E461-Y463 PolarHBondContact OE2-OH 2.89Å
464H72.6Confident67.3Low5 Ų555 Ų552%0.02329%0.294CS..EExtended strand (participates in β ladder)trans-66.9143.3166.7-70.696.4000110.3C442 C445 P448 D453 K466 C467C442-H464 WeakPolarHBondContact CB-ND1 3.49Å; C442-H464 PolarHBondContact SG-N 2.68Å; C445-H464 PolarHBondContact SG-ND1 2.72Å; C445-H464 VanDerWaalsContact SG-ND1 3.36Å; P448-H464 PolarHBondContact O-CE1 2.86Å; P448-H464 PolarHBondContact O-NE2 3.42Å; D453-H464 IonicContact OD1-CD2 3.77Å; D453-H464 IonicContact OD1-NE2 3.64Å; D453-H464 IonicContact OD2-NE2 3.19Å; H464-K466 HydrophobicContact CB-CG 4.08Å; H464-K466 PolarHBondContact O-N 3.32Å; H464-C467 HydrophobicContact CB-CB 4.25Å; H464-C467 WeakPolarHBondContact O-CB 3.49Å; H464-C467 PolarHBondContact O-N 3.19Å
465W70.5Confident68Low10 Ų1056.1 Ų56.14%0.03830%0.295CS..G310 helixtrans-54.5-52.5176.2-170.9-122.9000111.1T194 V196 L252 P454 I456 C467 V468 G478 E480 M490T194-W465 HydrophobicContact CG2-CH2 4.1Å; T194-W465 HydrophobicContact CG2-CZ3 4.44Å; V196-W465 HydrophobicContact CG2-CH2 4.32Å; V196-W465 HydrophobicContact CG2-CZ2 3.68Å; L252-W465 HydrophobicContact CD1-CE3 3.54Å; L252-W465 HydrophobicContact CD1-CZ3 3.59Å; L252-W465 HydrophobicContact CD2-CD2 4.15Å; L252-W465 HydrophobicContact CD2-CE3 3.72Å; L252-W465 HydrophobicContact CD2-CH2 3.81Å; L252-W465 HydrophobicContact CD2-CZ2 4.23Å; L252-W465 HydrophobicContact CD2-CZ3 3.54Å; L252-W465 HydrophobicContact CG-CE3 4.28Å; L252-W465 HydrophobicContact CG-CZ3 4.23Å; P454-W465 HydrophobicContact CB-CB 3.72Å; P454-W465 HydrophobicContact CB-CG 4.38Å; P454-W465 PolarHBondContact O-N 2.81Å; I456-W465 HydrophobicContact CD1-CZ3 4.07Å; W465-C467 PolarHBondContact O-N 3.05Å; W465-V468 HydrophobicContact CE3-CG2 4.39Å; W465-V468 WeakPolarHBondContact O-CB 3.44Å; W465-V468 WeakPolarHBondContact O-CG2 2.87Å; W465-V468 PolarHBondContact O-N 2.99Å; W465-G478 VanDerWaalsContact CD1-CA 3.49Å; W465-G478 WeakPolarHBondContact O-CA 3.37Å; W465-E480 WeakPolarHBondContact CZ2-O 3.28Å; W465-E480 PolarHBondContact NE1-O 2.82Å; W465-M490 HydrophobicContact CZ3-CE 4.16Å
466K70.6Confident68.3Low143 Ų14358.5 Ų58.562%0.62231%0.309SS*.G310 helixtrans-54.8-9.5172.570.3177.8179.4-173.30116.3H464H464-K466 HydrophobicContact CB-CG 4.08Å; H464-K466 PolarHBondContact O-N 3.32Å
467C74.4Confident68.8Low18 Ų1858 Ų5812%0.12231%0.307CS..G310 helixtrans-100.2-8.2174.7-64.50000113.2K444 C445 H464 W465K444-C467 HydrophobicContact CB-CB 4.27Å; K444-C467 HydrophobicContact CD-CB 4.41Å; K444-C467 WeakPolarHBondContact CD-O 3.24Å; K444-C467 WeakPolarHBondContact CE-O 3.44Å; K444-C467 HydrophobicContact CG-CB 4.3Å; K444-C467 PolarHBondContact NZ-O 2.98Å; C445-C467 VanDerWaalsContact SG-SG 3.65Å; H464-C467 HydrophobicContact CB-CB 4.25Å; H464-C467 WeakPolarHBondContact O-CB 3.49Å; H464-C467 PolarHBondContact O-N 3.19Å; W465-C467 PolarHBondContact O-N 3.05Å
468V73.1Confident68.9Low14 Ų1454.4 Ų54.49%0.08529%0.292CS..  trans-77.3141176.7-169.30000110.5I456 W465 L477 M490I456-V468 HydrophobicContact CG2-CG2 3.77Å; W465-V468 HydrophobicContact CE3-CG2 4.39Å; W465-V468 WeakPolarHBondContact O-CB 3.44Å; W465-V468 WeakPolarHBondContact O-CG2 2.87Å; W465-V468 PolarHBondContact O-N 2.99Å; V468-L477 HydrophobicContact CB-CB 4.2Å; V468-L477 HydrophobicContact CG1-CB 4Å; V468-L477 HydrophobicContact CG1-CD1 3.79Å; V468-L477 HydrophobicContact CG1-CG 4.22Å; V468-L477 PolarHBondContact O-N 3.32Å; V468-M490 HydrophobicContact CG1-CB 4.31Å; V468-M490 HydrophobicContact CG1-CE 3.6Å; V468-M490 HydrophobicContact CG1-SD 3.42Å; V468-M490 WeakPolarHBondContact CG1-SD 3.28Å
469V77.9Confident68.8Low49 Ų4952.4 Ų52.430%0.29730%0.298SS..BIsolated β-bridgetrans-132.7152.5173.1-67.20000109.7V471 S474 K475V469-V471 PolarHBondContact O-N 3.27Å; V469-S474 WeakPolarHBondContact CB-O 3.47Å; V469-S474 WeakPolarHBondContact CG1-O 3.33Å; V469-K475 CarbonylContact C-O 3.6Å; V469-K475 WeakPolarHBondContact CA-O 3.35Å
470C73.5Confident68.5Low0 Ų047.4 Ų47.40%027%0.271CS..  trans-61.3129169.1179.30000109.6K472 C473 S474 K475 L477 M490 C492C470-K472 VanDerWaalsContact C-N 3.29Å; C470-K472 PolarHBondContact O-N 2.72Å; C470-K472 PolarHBondContact SG-N 3.13Å; C470-K472 VanDerWaalsContact SG-N 3.44Å; C470-C473 VanDerWaalsContact CB-SG 3.51Å; C470-C473 PolarHBondContact SG-N 3.4Å; C470-C473 VanDerWaalsContact SG-N 3.42Å; C470-C473 PolarHBondContact SG-SG 2.84Å; C470-S474 WeakPolarHBondContact O-CA 3.36Å; C470-S474 PolarHBondContact O-N 3.08Å; C470-K475 HydrophobicContact CB-CB 4.24Å; C470-K475 PolarHBondContact N-O 3.5Å; C470-L477 HydrophobicContact CB-CD2 4Å; C470-L477 HydrophobicContact CB-CG 4.48Å; C470-M490 CarbonylContact C-O 3.42Å; C470-M490 WeakPolarHBondContact CA-O 3.15Å; C470-C492 HydrophobicContact CB-CB 4.39Å; C470-C492 PolarHBondContact SG-N 2.79Å; C470-C492 VanDerWaalsContact SG-N 3.4Å
471V75.7Confident68.1Low72 Ų7246 Ų4644%0.43626%0.261SS..THydrogen-bonded Turntrans-68.7-29.4178.5177.90000111.9V469 E489 M490 L491V469-V471 PolarHBondContact O-N 3.27Å; V471-E489 HydrophobicContact CB-CB 4.4Å; V471-E489 HydrophobicContact CG2-CB 4.03Å; V471-M490 PolarHBondContact N-O 3.28Å; V471-L491 HydrophobicContact CB-CD2 4.45Å
472K73Confident67.9Low139 Ų13943.9 Ų43.960%0.60425%0.252SS*.THydrogen-bonded Turntrans-84.4-39.3-177-176.5167.7167.4-176.10114.1C470 L491 C495C470-K472 VanDerWaalsContact C-N 3.29Å; C470-K472 PolarHBondContact O-N 2.72Å; C470-K472 PolarHBondContact SG-N 3.13Å; C470-K472 VanDerWaalsContact SG-N 3.44Å; K472-L491 HydrophobicContact CB-CD2 3.63Å; K472-C495 HydrophobicContact CB-CB 4.09Å; K472-C495 HydrophobicContact CD-CB 3.93Å; K472-C495 HydrophobicContact CG-CB 4.31Å; K472-C495 PolarHBondContact NZ-O 3.06Å
473C78.6Confident67.6Low60 Ų6043 Ų4341%0.40525%0.247SC..THydrogen-bonded Turntrans-122.24.1-177.469.40000115.3C470 K475 C492C470-C473 VanDerWaalsContact CB-SG 3.51Å; C470-C473 PolarHBondContact SG-N 3.4Å; C470-C473 VanDerWaalsContact SG-N 3.42Å; C470-C473 PolarHBondContact SG-SG 2.84Å; C473-K475 PolarHBondContact O-N 3.17Å; C473-K475 WeakPolarHBondContact SG-CB 3.34Å; C473-C492 VanDerWaalsContact SG-SG 3.62Å
474S78.3Confident66.9Low87 Ų8741.2 Ų41.261%0.60824%0.241SC*.  trans59.1-1.6-177.6-61.80000117.3V469 C470V469-S474 WeakPolarHBondContact CB-O 3.47Å; V469-S474 WeakPolarHBondContact CG1-O 3.33Å; C470-S474 WeakPolarHBondContact O-CA 3.36Å; C470-S474 PolarHBondContact O-N 3.08Å
475K68.6Low66.3Low59 Ų5943.3 Ų43.326%0.25725%0.25SC..  trans-47.4125.9172.2-166.4-170.6-163-154.20110.6V469 C470 C473 L477 E480 C492 D494V469-K475 CarbonylContact C-O 3.6Å; V469-K475 WeakPolarHBondContact CA-O 3.35Å; C470-K475 HydrophobicContact CB-CB 4.24Å; C470-K475 PolarHBondContact N-O 3.5Å; C473-K475 PolarHBondContact O-N 3.17Å; C473-K475 WeakPolarHBondContact SG-CB 3.34Å; K475-L477 PolarHBondContact O-N 3.29Å; K475-E480 VanDerWaalsContact CD-OE1 3.23Å; K475-E480 WeakPolarHBondContact CD-OE1 3.03Å; K475-E480 WeakPolarHBondContact CE-OE1 3.22Å; K475-E480 IonicContact NZ-OE1 2.73Å; K475-E480 PolarHBondContact NZ-OE1 3.4Å; K475-C492 HydrophobicContact CD-CB 3.83Å; K475-D494 IonicContact NZ-OD2 3.82Å; K475-D494 PolarHBondContact NZ-OD2 3.07Å
476P69.7Low65.7Low87 Ų8747.6 Ų47.657%0.56527%0.27SS*.BIsolated β-bridgetrans-61.6119175.4-23.434.5000111.1G478P476-G478 VanDerWaalsContact C-N 3.26Å
477L67.9Low65.2Low0 Ų047.6 Ų47.60%028%0.277CS..  trans-80.3-15.3176.8-56-176.2000111.7V468 C470 K475 G479 E480 C483 M490 C492V468-L477 HydrophobicContact CB-CB 4.2Å; V468-L477 HydrophobicContact CG1-CB 4Å; V468-L477 HydrophobicContact CG1-CD1 3.79Å; V468-L477 HydrophobicContact CG1-CG 4.22Å; V468-L477 PolarHBondContact O-N 3.32Å; C470-L477 HydrophobicContact CB-CD2 4Å; C470-L477 HydrophobicContact CB-CG 4.48Å; K475-L477 PolarHBondContact O-N 3.29Å; L477-G479 PolarHBondContact O-N 3.06Å; L477-G479 VanDerWaalsContact O-N 3.09Å; L477-E480 WeakPolarHBondContact CD2-OE2 3.37Å; L477-E480 PolarHBondContact O-N 2.99Å; L477-C483 HydrophobicContact CD1-CB 3.87Å; L477-C483 HydrophobicContact CD2-CB 4.36Å; L477-C483 HydrophobicContact CG-CB 4.47Å; L477-M490 HydrophobicContact CD1-CB 3.7Å; L477-M490 HydrophobicContact CD1-CE 4.23Å; L477-C492 HydrophobicContact CD2-CB 3.61Å
478G56.6Low64.5Low18 Ų1851.6 Ų51.619%0.18630%0.297CS..THydrogen-bonded Turntrans-77.411.2-168.900000117.6W465 P476W465-G478 VanDerWaalsContact CD1-CA 3.49Å; W465-G478 WeakPolarHBondContact O-CA 3.37Å; P476-G478 VanDerWaalsContact C-N 3.26Å
479G52.2Low64.1Low42 Ų4255.2 Ų55.243%0.43331%0.313SS..THydrogen-bonded Turntrans-1324.7163.700000112.2L477L477-G479 PolarHBondContact O-N 3.06Å; L477-G479 VanDerWaalsContact O-N 3.09Å
480E51.1Low63.5Low5 Ų553.3 Ų53.32%0.02330%0.301CS..  trans-84.3149.8174.8-47.9-158.9134.100108.9D315 R317 W465 K475 L477 C492D315-E480 VanDerWaalsContact OD2-CA 3.32Å; D315-E480 WeakPolarHBondContact OD2-CA 3.25Å; D315-E480 WeakPolarHBondContact OD2-CB 3.44Å; R317-E480 IonicContact CZ-OE1 2.63Å; R317-E480 IonicContact NH1-OE1 2.77Å; R317-E480 PolarHBondContact NH1-OE1 3.08Å; R317-E480 IonicContact NH2-OE1 3.86Å; R317-E480 PolarHBondContact NH2-OE1 3.3Å; W465-E480 WeakPolarHBondContact CZ2-O 3.28Å; W465-E480 PolarHBondContact NE1-O 2.82Å; K475-E480 VanDerWaalsContact CD-OE1 3.23Å; K475-E480 WeakPolarHBondContact CD-OE1 3.03Å; K475-E480 WeakPolarHBondContact CE-OE1 3.22Å; K475-E480 IonicContact NZ-OE1 2.73Å; K475-E480 PolarHBondContact NZ-OE1 3.4Å; L477-E480 WeakPolarHBondContact CD2-OE2 3.37Å; L477-E480 PolarHBondContact O-N 2.99Å; E480-C492 VanDerWaalsContact OE2-CB 3.25Å; E480-C492 WeakPolarHBondContact OE2-CB 3.48Å
481S48.6Very low63.2Low24 Ų2454 Ų5417%0.16831%0.305CS..SBendtrans-78-28.817357.80000112.2L313 D315L313-S481 WeakPolarHBondContact O-CB 3.25Å; D315-S481 PolarHBondContact OD2-N 3.12Å
482D54.5Low62.9Low27 Ų2750.5 Ų50.514%0.14428%0.284CS..EExtended strand (participates in β ladder)trans-128136.3-169.5-73.523.1000111.7I193 T194 K195I193-D482 HydrophobicContact CG2-CB 4.16Å; I193-D482 WeakPolarHBondContact CG2-OD2 3.11Å; T194-D482 WeakPolarHBondContact O-CA 3.42Å; K195-D482 VanDerWaalsContact CD-OD1 3.29Å; K195-D482 WeakPolarHBondContact CD-OD1 3.23Å; K195-D482 WeakPolarHBondContact CE-OD1 3.3Å; K195-D482 WeakPolarHBondContact CE-OD2 3.33Å; K195-D482 IonicContact NZ-OD1 2.72Å; K195-D482 PolarHBondContact NZ-OD1 2.88Å; K195-D482 IonicContact NZ-OD2 3.18Å; K195-D482 PolarHBondContact NZ-OD2 3Å
483C61.1Low62.6Low0 Ų045.6 Ų45.60%027%0.266CS..EExtended strand (participates in β ladder)trans-149.1151.5165.870.40000112.5T194 L477 M490 L491T194-C483 VanDerWaalsContact CB-O 3.29Å; T194-C483 WeakPolarHBondContact CB-O 3.46Å; T194-C483 VanDerWaalsContact CB-SG 3.55Å; T194-C483 PolarHBondContact N-O 3.4Å; T194-C483 PolarHBondContact OG1-O 3.09Å; T194-C483 PolarHBondContact OG1-SG 2.87Å; T194-C483 VanDerWaalsContact OG1-SG 3.35Å; L477-C483 HydrophobicContact CD1-CB 3.87Å; L477-C483 HydrophobicContact CD2-CB 4.36Å; L477-C483 HydrophobicContact CG-CB 4.47Å; C483-M490 WeakPolarHBondContact SG-CE 3.24Å; C483-L491 WeakPolarHBondContact CB-O 3.35Å
484V56.9Low61.9Low7 Ų748.2 Ų48.24%0.04228%0.275CS..EExtended strand (participates in β ladder)trans-92.9132.6-178.6178.30000110.9S192 M490 L491 T497S192-V484 WeakPolarHBondContact O-CA 3.45Å; V484-M490 WeakPolarHBondContact O-CA 3.08Å; V484-L491 HydrophobicContact CB-CB 4.35Å; V484-L491 PolarHBondContact N-O 2.89Å; V484-L491 PolarHBondContact O-N 3.4Å; V484-T497 HydrophobicContact CG2-CG2 3.62Å
485F59Low61.4Low48 Ų4845 Ų4521%0.21125%0.253CS..EExtended strand (participates in β ladder)trans-97.6119.3166.7-92-80.4000111.9S192 T194 V254 I456 E489 M490S192-F485 VanDerWaalsContact CB-O 3.31Å; S192-F485 WeakPolarHBondContact CB-O 3.38Å; S192-F485 PolarHBondContact O-N 3.24Å; S192-F485 PolarHBondContact OG-O 3.34Å; T194-F485 WeakPolarHBondContact OG1-CD2 3.31Å; V254-F485 HydrophobicContact CG2-CD2 4.27Å; V254-F485 HydrophobicContact CG2-CE2 4.4Å; I456-F485 HydrophobicContact CD1-CE2 3.8Å; I456-F485 HydrophobicContact CD1-CZ 3.48Å; I456-F485 VanDerWaalsContact CD1-CZ 3.48Å; I456-F485 HydrophobicContact CG1-CZ 4.3Å; F485-E489 WeakPolarHBondContact CD1-O 3.4Å; F485-M490 HydrophobicContact CD1-CG 3.8Å; F485-M490 HydrophobicContact CE1-CE 4.41Å; F485-M490 HydrophobicContact CE1-CG 3.38Å; F485-M490 HydrophobicContact CE1-SD 3.8Å; F485-M490 HydrophobicContact CE2-CE 3.76Å; F485-M490 HydrophobicContact CE2-CG 4.26Å; F485-M490 HydrophobicContact CE2-SD 4.21Å; F485-M490 HydrophobicContact CG-CG 4.42Å; F485-M490 HydrophobicContact CZ-CE 3.69Å; F485-M490 HydrophobicContact CZ-CG 3.65Å; F485-M490 HydrophobicContact CZ-SD 3.51Å; F485-M490 VanDerWaalsContact CZ-SD 3.51Å
486E58.5Low60.9Low101 Ų10143 Ų4347%0.47225%0.249SC..EExtended strand (participates in β ladder)trans-136.8131.5175.6-178.8166.1-142.800109.6N488 E489 L491E486-N488 VanDerWaalsContact C-N 3.26Å; E486-N488 PolarHBondContact O-N 3.48Å; E486-N488 VanDerWaalsContact O-N 3.11Å; E486-E489 PolarHBondContact N-O 3.03Å; E486-E489 VanDerWaalsContact N-O 3.14Å; E486-E489 CarbonylContact O-C 3.47Å; E486-E489 WeakPolarHBondContact O-CA 3.24Å; E486-E489 WeakPolarHBondContact O-CB 3.38Å; E486-E489 PolarHBondContact O-N 2.96Å; E486-L491 HydrophobicContact CB-CD1 4.28Å
487N60.3Low60.3Low143 Ų14340.5 Ų40.577%0.76523%0.232SC*.THydrogen-bonded Turntrans51.435177.2-60.1-38.5000116E489N487-E489 PolarHBondContact O-N 2.93Å
488N58.3Low59.7Low101 Ų10149.3 Ų49.354%0.5427%0.273SS..THydrogen-bonded Turntrans64.34.3-169.3-68.8-35000115.4R458 E486R458-N488 PolarHBondContact NE-O 2.91Å; R458-N488 PolarHBondContact NH2-O 2.91Å; E486-N488 VanDerWaalsContact C-N 3.26Å; E486-N488 PolarHBondContact O-N 3.48Å; E486-N488 VanDerWaalsContact O-N 3.11Å
489E64.8Low59.5Low90 Ų9050.3 Ų50.342%0.42127%0.273SS..EExtended strand (participates in β ladder)trans-93164.3171.3-52.5-155127.700110.5V471 F485 E486 N487V471-E489 HydrophobicContact CB-CB 4.4Å; V471-E489 HydrophobicContact CG2-CB 4.03Å; F485-E489 WeakPolarHBondContact CD1-O 3.4Å; E486-E489 PolarHBondContact N-O 3.03Å; E486-E489 VanDerWaalsContact N-O 3.14Å; E486-E489 CarbonylContact O-C 3.47Å; E486-E489 WeakPolarHBondContact O-CA 3.24Å; E486-E489 WeakPolarHBondContact O-CB 3.38Å; E486-E489 PolarHBondContact O-N 2.96Å; N487-E489 PolarHBondContact O-N 2.93Å
490M67.2Low59.8Low9 Ų950.4 Ų50.44%0.04426%0.261CS..EExtended strand (participates in β ladder)trans-123.1130.1-178.6-65.5-17872.900109.3I456 W465 V468 C470 V471 L477 C483 V484 F485I456-M490 HydrophobicContact CD1-CE 3.34Å; I456-M490 HydrophobicContact CD1-SD 3.63Å; W465-M490 HydrophobicContact CZ3-CE 4.16Å; V468-M490 HydrophobicContact CG1-CB 4.31Å; V468-M490 HydrophobicContact CG1-CE 3.6Å; V468-M490 HydrophobicContact CG1-SD 3.42Å; V468-M490 WeakPolarHBondContact CG1-SD 3.28Å; C470-M490 CarbonylContact C-O 3.42Å; C470-M490 WeakPolarHBondContact CA-O 3.15Å; V471-M490 PolarHBondContact N-O 3.28Å; L477-M490 HydrophobicContact CD1-CB 3.7Å; L477-M490 HydrophobicContact CD1-CE 4.23Å; C483-M490 WeakPolarHBondContact SG-CE 3.24Å; V484-M490 WeakPolarHBondContact O-CA 3.08Å; F485-M490 HydrophobicContact CD1-CG 3.8Å; F485-M490 HydrophobicContact CE1-CE 4.41Å; F485-M490 HydrophobicContact CE1-CG 3.38Å; F485-M490 HydrophobicContact CE1-SD 3.8Å; F485-M490 HydrophobicContact CE2-CE 3.76Å; F485-M490 HydrophobicContact CE2-CG 4.26Å; F485-M490 HydrophobicContact CE2-SD 4.21Å; F485-M490 HydrophobicContact CG-CG 4.42Å; F485-M490 HydrophobicContact CZ-CE 3.69Å; F485-M490 HydrophobicContact CZ-CG 3.65Å; F485-M490 HydrophobicContact CZ-SD 3.51Å; F485-M490 VanDerWaalsContact CZ-SD 3.51Å
491L67.3Low60.3Low14 Ų1453.8 Ų53.87%0.07328%0.276CS..EExtended strand (participates in β ladder)trans-122.3146.2-178.6-57.3174.3000108.1V471 K472 C483 V484 E486 C495V471-L491 HydrophobicContact CB-CD2 4.45Å; K472-L491 HydrophobicContact CB-CD2 3.63Å; C483-L491 WeakPolarHBondContact CB-O 3.35Å; V484-L491 HydrophobicContact CB-CB 4.35Å; V484-L491 PolarHBondContact N-O 2.89Å; V484-L491 PolarHBondContact O-N 3.4Å; E486-L491 HydrophobicContact CB-CD1 4.28Å; L491-C495 HydrophobicContact CB-CB 3.97Å; L491-C495 HydrophobicContact CD2-CB 4.34Å
492C68.5Low61.4Low0 Ų054.9 Ų54.90%028%0.284CS..EExtended strand (participates in β ladder)trans-64.8160.2161.564.20000108.5C470 C473 K475 L477 E480 D494 C495 G496C470-C492 HydrophobicContact CB-CB 4.39Å; C470-C492 PolarHBondContact SG-N 2.79Å; C470-C492 VanDerWaalsContact SG-N 3.4Å; C473-C492 VanDerWaalsContact SG-SG 3.62Å; K475-C492 HydrophobicContact CD-CB 3.83Å; L477-C492 HydrophobicContact CD2-CB 3.61Å; E480-C492 VanDerWaalsContact OE2-CB 3.25Å; E480-C492 WeakPolarHBondContact OE2-CB 3.48Å; C492-D494 VanDerWaalsContact C-N 3.28Å; C492-D494 PolarHBondContact O-N 3.2Å; C492-D494 PolarHBondContact SG-OD2 3Å; C492-C495 PolarHBondContact O-N 3.02Å; C492-C495 VanDerWaalsContact SG-SG 3.61Å; C492-G496 PolarHBondContact O-N 3.11Å; C492-G496 VanDerWaalsContact O-N 3.15Å
493T65.8Low62.4Low36 Ų3653.6 Ų53.622%0.22128%0.277CS..Hα-helixtrans-50.1-51.1-178.8-50.10000111.1C495 G496 T497T493-C495 PolarHBondContact O-N 2.94Å; T493-G496 PolarHBondContact O-N 3.23Å; T493-G496 VanDerWaalsContact O-N 3.09Å; T493-T497 HydrophobicContact CG2-CG2 3.71Å; T493-T497 PolarHBondContact O-N 3.25Å; T493-T497 PolarHBondContact O-OG1 2.85Å
494D65.3Low63.5Low114 Ų11455.5 Ų55.561%0.6129%0.29SS*.Hα-helixtrans-49.5-33.7174.9-22.9-52.4000114.3K475 C492K475-D494 IonicContact NZ-OD2 3.82Å; K475-D494 PolarHBondContact NZ-OD2 3.07Å; C492-D494 VanDerWaalsContact C-N 3.28Å; C492-D494 PolarHBondContact O-N 3.2Å; C492-D494 PolarHBondContact SG-OD2 3Å
495C67.1Low64.4Low20 Ų2057.7 Ų57.714%0.13531%0.314CS..Hα-helixtrans-91.1-21.8-176.1-85.10000114.3K472 L491 C492 T493K472-C495 HydrophobicContact CB-CB 4.09Å; K472-C495 HydrophobicContact CD-CB 3.93Å; K472-C495 HydrophobicContact CG-CB 4.31Å; K472-C495 PolarHBondContact NZ-O 3.06Å; L491-C495 HydrophobicContact CB-CB 3.97Å; L491-C495 HydrophobicContact CD2-CB 4.34Å; C492-C495 PolarHBondContact O-N 3.02Å; C492-C495 VanDerWaalsContact SG-SG 3.61Å; T493-C495 PolarHBondContact O-N 2.94Å
496G59Low65.2Low17 Ų1758 Ų5818%0.17532%0.322CS..Hα-helixtrans-123.9-5.1-17100000116.3C492 T493C492-G496 PolarHBondContact O-N 3.11Å; C492-G496 VanDerWaalsContact O-N 3.15Å; T493-G496 PolarHBondContact O-N 3.23Å; T493-G496 VanDerWaalsContact O-N 3.09Å
497T57.1Low65.7Low35 Ų3559.2 Ų59.222%0.21533%0.332CS..  trans-101.880.9173.963.50000112.9V484 T493V484-T497 HydrophobicContact CG2-CG2 3.62Å; T493-T497 HydrophobicContact CG2-CG2 3.71Å; T493-T497 PolarHBondContact O-N 3.25Å; T493-T497 PolarHBondContact O-OG1 2.85Å
498E54.7Low65.7Low184 Ų18458.2 Ų58.286%0.8633%0.326SS*.  trans-72.5-14.9157.5-64.4-174.1171.100112.1F500E498-F500 PolarHBondContact O-N 2.88Å
499F52.5Low65.8Low39 Ų3956.1 Ų56.117%0.17132%0.316CS..  trans-58.2-40.9-169.6179.5-85.6000114.9L180 Y183 P188 K189 P191 K501L180-F499 HydrophobicContact CD2-CE2 4.39Å; L180-F499 HydrophobicContact CD2-CZ 3.72Å; Y183-F499 HydrophobicContact CE2-CE1 4.34Å; P188-F499 HydrophobicContact CB-CD2 4.13Å; P188-F499 HydrophobicContact CB-CE2 3.53Å; P188-F499 HydrophobicContact CB-CZ 4.28Å; P188-F499 HydrophobicContact CG-CE2 3.68Å; P188-F499 HydrophobicContact CG-CZ 3.91Å; K189-F499 WeakPolarHBondContact O-CD2 3.05Å; K189-F499 WeakPolarHBondContact O-CE2 3.04Å; P191-F499 HydrophobicContact CB-CB 4.32Å; P191-F499 HydrophobicContact CB-CG 4.3Å; P191-F499 HydrophobicContact CG-CD1 4.01Å; P191-F499 HydrophobicContact CG-CE1 4.39Å; P191-F499 HydrophobicContact CG-CG 4.22Å; F499-K501 PolarHBondContact O-N 3.27Å; F499-K501 VanDerWaalsContact O-N 3.16Å
500F58.7Low65.7Low45 Ų4551.8 Ų51.820%0.19730%0.296CS..SBendtrans-81.895-177.4-64.3-72.2000110P191 E498 S502 V509 I510P191-F500 HydrophobicContact CG-CZ 4.37Å; E498-F500 PolarHBondContact O-N 2.88Å; F500-S502 PolarHBondContact O-N 2.87Å; F500-V509 HydrophobicContact CB-CB 4.29Å; F500-V509 HydrophobicContact CB-CG1 3.61Å; F500-V509 HydrophobicContact CB-CG2 3.89Å; F500-V509 HydrophobicContact CD1-CG1 4.16Å; F500-V509 HydrophobicContact CD2-CG1 4.28Å; F500-V509 HydrophobicContact CG-CG1 3.79Å; F500-I510 WeakPolarHBondContact CD1-O 3.33Å
501K62.1Low64.8Low75 Ų7558.3 Ų58.333%0.32632%0.324SS..PPolyproline II helixtrans-57.8135.7169.92.3178-170172.20109.5Y183 F499 I510 E517 I522Y183-K501 HydrophobicContact CD1-CG 4.49Å; F499-K501 PolarHBondContact O-N 3.27Å; F499-K501 VanDerWaalsContact O-N 3.16Å; K501-I510 PolarHBondContact O-N 3.21Å; K501-E517 IonicContact NZ-OE1 2.84Å; K501-E517 PolarHBondContact NZ-OE1 3.27Å; K501-I522 HydrophobicContact CB-CD1 3.62Å; K501-I522 HydrophobicContact CB-CG1 3.99Å; K501-I522 HydrophobicContact CD-CD1 3.72Å; K501-I522 HydrophobicContact CD-CG1 4.02Å; K501-I522 HydrophobicContact CD-CG2 3.93Å; K501-I522 HydrophobicContact CG-CD1 3.57Å; K501-I522 HydrophobicContact CG-CG1 4.25Å
502S71.9Confident64.1Low48 Ų4859.4 Ų59.434%0.33633%0.331SS..BIsolated β-bridgetrans-74.6152.1174.7-72.10000111.7F500 S504 N507 L508F500-S502 PolarHBondContact O-N 2.87Å; S502-S504 PolarHBondContact O-N 3.06Å; S502-N507 WeakPolarHBondContact CB-O 3.41Å; S502-N507 PolarHBondContact OG-O 2.8Å; S502-L508 WeakPolarHBondContact CA-O 3.18Å
503C75.2Confident63.3Low0 Ų061.7 Ų61.70%035%0.347CS..PPolyproline II helixtrans-61.9119.6166.3162.40000109.7G505 C506 N507 L508 I510 I522 H524 C527C503-G505 PolarHBondContact O-N 3.1Å; C503-G505 PolarHBondContact SG-N 3.31Å; C503-C506 PolarHBondContact O-N 3.46Å; C503-C506 VanDerWaalsContact O-N 3.14Å; C503-C506 PolarHBondContact SG-N 3.25Å; C503-N507 WeakPolarHBondContact O-CA 3.46Å; C503-N507 PolarHBondContact O-N 3.48Å; C503-L508 PolarHBondContact N-O 3.42Å; C503-I510 HydrophobicContact CB-CD1 4.08Å; C503-I510 HydrophobicContact CB-CG1 4.28Å; C503-I522 CarbonylContact C-O 3.54Å; C503-I522 WeakPolarHBondContact CA-O 3.45Å; C503-H524 WeakPolarHBondContact CB-ND1 3.07Å; C503-C527 HydrophobicContact CB-CB 4.48Å; C503-C527 WeakPolarHBondContact CB-SG 3.31Å; C503-C527 WeakPolarHBondContact SG-CB 3.5Å; C503-C527 CovalentContact SG-SG 2.04Å; C503-C527 PolarHBondContact SG-SG 3.35Å
504S83.5Confident63.1Low39 Ų3962.9 Ų62.927%0.27335%0.352SS..THydrogen-bonded Turntrans-66.713.7176.7-67.80000114.8S502 H521 I522 Y523S502-S504 PolarHBondContact O-N 3.06Å; S504-H521 WeakPolarHBondContact CB-CE1 3.38Å; S504-H521 PolarHBondContact OG-CE1 3.31Å; S504-H521 PolarHBondContact OG-ND1 3.19Å; S504-H521 VanDerWaalsContact OG-ND1 3.09Å; S504-I522 PolarHBondContact N-O 3.33Å; S504-Y523 WeakPolarHBondContact O-CE1 3.25Å
505G75.9Confident63.6Low54 Ų5458.6 Ų58.656%0.55733%0.328SS*.THydrogen-bonded Turntrans-130.6-8.217600000114.7C503C503-G505 PolarHBondContact O-N 3.1Å; C503-G505 PolarHBondContact SG-N 3.31Å
506C75.6Confident64.4Low55 Ų5559.1 Ų59.137%0.37233%0.329SS..THydrogen-bonded Turntrans-144.7-0.3174.877.10000114.4C503 L508 H524C503-C506 PolarHBondContact O-N 3.46Å; C503-C506 VanDerWaalsContact O-N 3.14Å; C503-C506 PolarHBondContact SG-N 3.25Å; C506-L508 PolarHBondContact O-N 3.49Å; C506-H524 PolarHBondContact SG-ND1 3.47Å; C506-H524 VanDerWaalsContact SG-ND1 3.41Å
507N69.8Low65.5Low126 Ų12662.7 Ų62.767%0.67434%0.341SS*.  trans58.5-4.2-178.8-59.9-20.9000116.9S502 C503S502-N507 WeakPolarHBondContact CB-O 3.41Å; S502-N507 PolarHBondContact OG-O 2.8Å; C503-N507 WeakPolarHBondContact O-CA 3.46Å; C503-N507 PolarHBondContact O-N 3.48Å
508L60.1Low66.6Low122 Ų12263.1 Ų63.164%0.63934%0.341SS*.  trans-70.6143172-61.4176.6000111.6S502 C503 C506 H524S502-L508 WeakPolarHBondContact CA-O 3.18Å; C503-L508 PolarHBondContact N-O 3.42Å; C506-L508 PolarHBondContact O-N 3.49Å; L508-H524 PolarHBondContact O-CE1 3.09Å; L508-H524 VanDerWaalsContact O-CE1 3.26Å
509V60.6Low67.8Low56 Ų5657.2 Ų57.234%0.33933%0.33SS..BIsolated β-bridgetrans-59.2134.3177.5146.10000112F500 K511 H524F500-V509 HydrophobicContact CB-CB 4.29Å; F500-V509 HydrophobicContact CB-CG1 3.61Å; F500-V509 HydrophobicContact CB-CG2 3.89Å; F500-V509 HydrophobicContact CD1-CG1 4.16Å; F500-V509 HydrophobicContact CD2-CG1 4.28Å; F500-V509 HydrophobicContact CG-CG1 3.79Å; V509-K511 HydrophobicContact CG1-CD 4.48Å; V509-K511 HydrophobicContact CG1-CG 3.62Å; V509-K511 PolarHBondContact O-N 2.96Å; V509-H524 PolarHBondContact O-NE2 3.43Å
510I61.3Low68.9Low0 Ų062.8 Ų62.80%036%0.362CS..  trans-83.7101.1173.4-52.1-147.5000109.2Y183 F500 K501 C503 T512 F515 I522Y183-I510 PolarHBondContact OH-O 3.38Å; F500-I510 WeakPolarHBondContact CD1-O 3.33Å; K501-I510 PolarHBondContact O-N 3.21Å; C503-I510 HydrophobicContact CB-CD1 4.08Å; C503-I510 HydrophobicContact CB-CG1 4.28Å; I510-T512 WeakPolarHBondContact CG2-O 3.33Å; I510-F515 HydrophobicContact CD1-CB 3.69Å; I510-F515 HydrophobicContact CD1-CG 4.25Å; I510-F515 HydrophobicContact CG2-CB 3.91Å; I510-F515 HydrophobicContact CG2-CD1 3.56Å; I510-F515 HydrophobicContact CG2-CE1 4.23Å; I510-F515 HydrophobicContact CG2-CG 3.99Å; I510-I522 HydrophobicContact CB-CD1 4.28Å; I510-I522 HydrophobicContact CD1-CB 4.4Å; I510-I522 HydrophobicContact CD1-CD1 3.69Å; I510-I522 HydrophobicContact CD1-CG1 3.82Å; I510-I522 HydrophobicContact CG1-CD1 3.95Å; I510-I522 HydrophobicContact CG1-CG1 4.38Å
511K48.6Very low69.9Low146 Ų14664.1 Ų64.164%0.63537%0.368SS*.  trans-89-19.3178.4-58.6-169177.6-177.90114.3V509V509-K511 HydrophobicContact CG1-CD 4.48Å; V509-K511 HydrophobicContact CG1-CG 3.62Å; V509-K511 PolarHBondContact O-N 2.96Å
512T52.5Low70.9Confident36 Ų3660.6 Ų60.622%0.22135%0.353CS..SBendtrans-113.7158.8-171.248.50000111.9I510 D514 R652I510-T512 WeakPolarHBondContact CG2-O 3.33Å; T512-D514 PolarHBondContact O-N 2.88Å; T512-D514 VanDerWaalsContact O-N 3.11Å; T512-R652 PolarHBondContact OG1-NH2 2.79Å
513S52.9Low71.3Confident48 Ų4858.4 Ų58.434%0.33634%0.337SS..SBendtrans-54.9-25176.239.70000116F515S513-F515 WeakPolarHBondContact O-CD1 3.44Å; S513-F515 PolarHBondContact O-N 3.23Å; S513-F515 VanDerWaalsContact O-N 3.12Å
514D61.6Low71.1Confident62 Ų6259.6 Ų59.633%0.33234%0.343SS..  trans-93.779.9-160.1-38.1-32.8000111.1T512 R525T512-D514 PolarHBondContact O-N 2.88Å; T512-D514 VanDerWaalsContact O-N 3.11Å; D514-R525 PolarHBondContact O-N 2.98Å
515F74.9Confident70.9Confident23 Ų2361.4 Ų61.410%0.10134%0.344CS..EExtended strand (participates in β ladder)trans-138.5160.1179.365.2-96.2000112.8Q182 Y183 I510 S513 I522 Y523Q182-F515 HydrophobicContact CB-CE1 3.65Å; Q182-F515 HydrophobicContact CB-CE2 4.4Å; Q182-F515 HydrophobicContact CB-CZ 3.61Å; Q182-F515 VanDerWaalsContact O-CE2 3.29Å; Q182-F515 WeakPolarHBondContact O-CE2 3.16Å; Q182-F515 VanDerWaalsContact O-CZ 3.25Å; Q182-F515 WeakPolarHBondContact O-CZ 3.4Å; Y183-F515 HydrophobicContact CD1-CE1 4.33Å; Y183-F515 AromaticContact CD1-CZ 3.85Å; Y183-F515 HydrophobicContact CD1-CZ 3.85Å; Y183-F515 HydrophobicContact CD2-CE1 4.48Å; Y183-F515 HydrophobicContact CD2-CZ 4.3Å; Y183-F515 HydrophobicContact CE1-CE1 4.15Å; Y183-F515 HydrophobicContact CE1-CZ 4.13Å; Y183-F515 HydrophobicContact CE2-CE1 4.31Å; Y183-F515 HydrophobicContact CG-CE1 4.49Å; Y183-F515 AromaticContact CG-CZ 3.95Å; Y183-F515 HydrophobicContact CG-CZ 3.95Å; I510-F515 HydrophobicContact CD1-CB 3.69Å; I510-F515 HydrophobicContact CD1-CG 4.25Å; I510-F515 HydrophobicContact CG2-CB 3.91Å; I510-F515 HydrophobicContact CG2-CD1 3.56Å; I510-F515 HydrophobicContact CG2-CE1 4.23Å; I510-F515 HydrophobicContact CG2-CG 3.99Å; S513-F515 WeakPolarHBondContact O-CD1 3.44Å; S513-F515 PolarHBondContact O-N 3.23Å; S513-F515 VanDerWaalsContact O-N 3.12Å; F515-I522 HydrophobicContact CD2-CB 4.08Å; F515-I522 HydrophobicContact CD2-CD1 4.3Å; F515-I522 HydrophobicContact CD2-CG2 4.22Å; F515-I522 HydrophobicContact CE2-CB 4.38Å; F515-I522 HydrophobicContact CE2-CD1 4.24Å; F515-I522 HydrophobicContact CE2-CG2 4.08Å; F515-Y523 CarbonylContact C-O 3.48Å; F515-Y523 VanDerWaalsContact CA-O 3.26Å; F515-Y523 WeakPolarHBondContact CA-O 3.46Å; F515-Y523 WeakPolarHBondContact CB-O 3.48Å
516E83.1Confident71Confident32 Ų3263.1 Ų63.115%0.1535%0.347CS..EExtended strand (participates in β ladder)trans-113.7145.3179.9-48.4-63.2137.700109I522 Y523 R525 F528 Y536E516-I522 CarbonylContact O-C 3.52Å; E516-I522 WeakPolarHBondContact O-CA 3.47Å; E516-Y523 PolarHBondContact N-O 3.3Å; E516-Y523 PolarHBondContact O-N 3.16Å; E516-R525 IonicContact OE1-CZ 3.92Å; E516-R525 IonicContact OE1-NH1 2.95Å; E516-R525 PolarHBondContact OE1-NH1 3.27Å; E516-F528 HydrophobicContact CB-CB 3.82Å; E516-F528 HydrophobicContact CB-CD1 3.58Å; E516-F528 HydrophobicContact CB-CD2 4.01Å; E516-F528 HydrophobicContact CB-CE1 4.08Å; E516-F528 HydrophobicContact CB-CE2 4.46Å; E516-F528 HydrophobicContact CB-CG 3.53Å; E516-F528 HydrophobicContact CB-CZ 4.48Å; E516-F528 HydrophobicContact CG-CB 3.61Å; E516-F528 HydrophobicContact CG-CD1 3.62Å; E516-F528 HydrophobicContact CG-CE1 4.45Å; E516-F528 HydrophobicContact CG-CG 3.73Å; E516-Y536 HydrophobicContact CG-CE2 3.89Å; E516-Y536 WeakPolarHBondContact OE1-CE2 3.22Å; E516-Y536 PolarHBondContact OE1-OH 3.49Å; E516-Y536 VanDerWaalsContact OE1-OH 3.12Å; E516-Y536 PolarHBondContact OE2-OH 3.41Å
517E82.5Confident71.1Confident92 Ų9261.7 Ų61.743%0.4334%0.338SS..EExtended strand (participates in β ladder)trans-121134.2-179.3-172.8160.3-112.800110K501 G519 I522K501-E517 IonicContact NZ-OE1 2.84Å; K501-E517 PolarHBondContact NZ-OE1 3.27Å; E517-G519 WeakPolarHBondContact CG-O 3.4Å; E517-I522 HydrophobicContact CB-CG2 4.15Å; E517-I522 HydrophobicContact CG-CG2 3.9Å; E517-I522 VanDerWaalsContact OE1-CG2 3.25Å; E517-I522 WeakPolarHBondContact OE1-CG2 3.42Å
518L80.2Confident71.9Confident43 Ų4356 Ų5623%0.22531%0.307CS..EExtended strand (participates in β ladder)trans-140.587.3-175.3178.560.9000109.8H521 Y523 F528 F542 V544 F553L518-H521 PolarHBondContact N-O 3.28Å; L518-Y523 HydrophobicContact CB-CE2 4.24Å; L518-F528 HydrophobicContact CB-CE2 3.81Å; L518-F528 HydrophobicContact CB-CZ 4.08Å; L518-F528 HydrophobicContact CD2-CE2 3.7Å; L518-F528 HydrophobicContact CD2-CZ 4Å; L518-F528 HydrophobicContact CG-CE2 4.35Å; L518-F528 HydrophobicContact CG-CZ 4.48Å; L518-F542 HydrophobicContact CD1-CE2 4.08Å; L518-F542 HydrophobicContact CD1-CZ 3.99Å; L518-F542 HydrophobicContact CD2-CE2 3.83Å; L518-F542 HydrophobicContact CD2-CZ 4.21Å; L518-V544 HydrophobicContact CD2-CG2 3.87Å; L518-F553 HydrophobicContact CD2-CD1 4.08Å; L518-F553 HydrophobicContact CD2-CE1 3.37Å; L518-F553 HydrophobicContact CD2-CZ 3.94Å
519G79.6Confident73Confident60 Ų6052.4 Ų52.462%0.61929%0.288SS*.THydrogen-bonded Turntrans62.7-140.3-162.400000109.7E517 H521E517-G519 WeakPolarHBondContact CG-O 3.4Å; G519-H521 PolarHBondContact O-N 2.79Å; G519-H521 VanDerWaalsContact O-N 3.13Å
520D75.5Confident74.2Confident156 Ų15649.8 Ų49.883%0.83427%0.272SS*.THydrogen-bonded Turntrans-70.9-6-178.3-45.8-76.1000114.2
521H81.5Confident75.3Confident74 Ų7455.1 Ų55.134%0.34329%0.293SS..EExtended strand (participates in β ladder)trans-97.3120.7-176.3-64.1-81.2000111.8S504 L518 G519 Y523 R551S504-H521 WeakPolarHBondContact CB-CE1 3.38Å; S504-H521 PolarHBondContact OG-CE1 3.31Å; S504-H521 PolarHBondContact OG-ND1 3.19Å; S504-H521 VanDerWaalsContact OG-ND1 3.09Å; L518-H521 PolarHBondContact N-O 3.28Å; G519-H521 PolarHBondContact O-N 2.79Å; G519-H521 VanDerWaalsContact O-N 3.13Å; H521-Y523 HydrophobicContact CB-CD2 4.39Å; H521-Y523 HydrophobicContact CB-CE2 3.45Å; H521-Y523 VanDerWaalsContact CB-CE2 3.45Å; H521-R551 PolarHBondContact CD2-NE 2.83Å; H521-R551 PolarHBondContact CD2-NH2 3Å
522I81.5Confident76.7Confident1 Ų151.3 Ų51.31%0.00528%0.275CS..EExtended strand (participates in β ladder)trans-97.6153.3167.573.1171000111.6K501 C503 S504 I510 F515 E516 E517K501-I522 HydrophobicContact CB-CD1 3.62Å; K501-I522 HydrophobicContact CB-CG1 3.99Å; K501-I522 HydrophobicContact CD-CD1 3.72Å; K501-I522 HydrophobicContact CD-CG1 4.02Å; K501-I522 HydrophobicContact CD-CG2 3.93Å; K501-I522 HydrophobicContact CG-CD1 3.57Å; K501-I522 HydrophobicContact CG-CG1 4.25Å; C503-I522 CarbonylContact C-O 3.54Å; C503-I522 WeakPolarHBondContact CA-O 3.45Å; S504-I522 PolarHBondContact N-O 3.33Å; I510-I522 HydrophobicContact CB-CD1 4.28Å; I510-I522 HydrophobicContact CD1-CB 4.4Å; I510-I522 HydrophobicContact CD1-CD1 3.69Å; I510-I522 HydrophobicContact CD1-CG1 3.82Å; I510-I522 HydrophobicContact CG1-CD1 3.95Å; I510-I522 HydrophobicContact CG1-CG1 4.38Å; F515-I522 HydrophobicContact CD2-CB 4.08Å; F515-I522 HydrophobicContact CD2-CD1 4.3Å; F515-I522 HydrophobicContact CD2-CG2 4.22Å; F515-I522 HydrophobicContact CE2-CB 4.38Å; F515-I522 HydrophobicContact CE2-CD1 4.24Å; F515-I522 HydrophobicContact CE2-CG2 4.08Å; E516-I522 CarbonylContact O-C 3.52Å; E516-I522 WeakPolarHBondContact O-CA 3.47Å; E517-I522 HydrophobicContact CB-CG2 4.15Å; E517-I522 HydrophobicContact CG-CG2 3.9Å; E517-I522 VanDerWaalsContact OE1-CG2 3.25Å; E517-I522 WeakPolarHBondContact OE1-CG2 3.42Å
523Y80.4Confident78.1Confident1 Ų152.1 Ų52.10%0.00428%0.282CS..EExtended strand (participates in β ladder)trans-140.6135-173.9-68.6-84.2000109.1S504 F515 E516 L518 H521 C527 F528 R551 F553S504-Y523 WeakPolarHBondContact O-CE1 3.25Å; F515-Y523 CarbonylContact C-O 3.48Å; F515-Y523 VanDerWaalsContact CA-O 3.26Å; F515-Y523 WeakPolarHBondContact CA-O 3.46Å; F515-Y523 WeakPolarHBondContact CB-O 3.48Å; E516-Y523 PolarHBondContact N-O 3.3Å; E516-Y523 PolarHBondContact O-N 3.16Å; L518-Y523 HydrophobicContact CB-CE2 4.24Å; H521-Y523 HydrophobicContact CB-CD2 4.39Å; H521-Y523 HydrophobicContact CB-CE2 3.45Å; H521-Y523 VanDerWaalsContact CB-CE2 3.45Å; Y523-C527 HydrophobicContact CD1-CB 3.92Å; Y523-C527 HydrophobicContact CG-CB 4.42Å; Y523-F528 AromaticContact CD2-CD2 3.62Å; Y523-F528 HydrophobicContact CD2-CD2 3.62Å; Y523-F528 AromaticContact CD2-CE2 3.87Å; Y523-F528 HydrophobicContact CD2-CE2 3.87Å; Y523-F528 HydrophobicContact CE2-CD2 4.37Å; Y523-F528 HydrophobicContact CE2-CE2 4.32Å; Y523-F528 AromaticContact CG-CD2 3.72Å; Y523-F528 HydrophobicContact CG-CD2 3.72Å; Y523-F528 HydrophobicContact CG-CE2 4.43Å; Y523-R551 WeakPolarHBondContact OH-CD 3.34Å; Y523-F553 HydrophobicContact CD1-CE2 4.32Å; Y523-F553 HydrophobicContact CD1-CZ 4.39Å; Y523-F553 HydrophobicContact CD2-CZ 4.42Å; Y523-F553 HydrophobicContact CE1-CE2 4.09Å; Y523-F553 AromaticContact CE1-CZ 3.83Å; Y523-F553 HydrophobicContact CE1-CZ 3.83Å; Y523-F553 AromaticContact CE2-CZ 3.85Å; Y523-F553 HydrophobicContact CE2-CZ 3.85Å; Y523-F553 AromaticContact CZ-CZ 3.55Å
524H71.1Confident79.6Confident26 Ų2652.1 Ų52.112%0.1228%0.28CS..EExtended strand (participates in β ladder)trans-56152.4165.2-57.5108.4000108.1C503 C506 L508 V509 S526 C527 F528C503-H524 WeakPolarHBondContact CB-ND1 3.07Å; C506-H524 PolarHBondContact SG-ND1 3.47Å; C506-H524 VanDerWaalsContact SG-ND1 3.41Å; L508-H524 PolarHBondContact O-CE1 3.09Å; L508-H524 VanDerWaalsContact O-CE1 3.26Å; V509-H524 PolarHBondContact O-NE2 3.43Å; H524-S526 PolarHBondContact O-N 2.82Å; H524-C527 HydrophobicContact CB-CB 4.41Å; H524-C527 PolarHBondContact ND1-SG 2.97Å; H524-C527 VanDerWaalsContact ND1-SG 3.41Å; H524-C527 WeakPolarHBondContact O-CA 3.5Å; H524-C527 VanDerWaalsContact O-CB 3.29Å; H524-C527 WeakPolarHBondContact O-CB 3.47Å; H524-C527 PolarHBondContact O-N 3.08Å; H524-F528 PolarHBondContact O-N 2.97Å; H524-F528 VanDerWaalsContact O-N 3.12Å
525R80.3Confident80.4Confident76 Ų7650.8 Ų50.829%0.28728%0.276SS..THydrogen-bonded Turntrans-54.3-27.6175.7-159.9177.8-179.398.2-16.1113.6D514 E516 Y536D514-R525 PolarHBondContact O-N 2.98Å; E516-R525 IonicContact OE1-CZ 3.92Å; E516-R525 IonicContact OE1-NH1 2.95Å; E516-R525 PolarHBondContact OE1-NH1 3.27Å; R525-Y536 HydrophobicContact CG-CD2 3.67Å; R525-Y536 HydrophobicContact CG-CE2 3.44Å; R525-Y536 VanDerWaalsContact CG-CE2 3.44Å; R525-Y536 VanDerWaalsContact CZ-OH 3.22Å; R525-Y536 PolarHBondContact NH1-OH 3.44Å; R525-Y536 PolarHBondContact NH2-OH 3.28Å
526S76.7Confident81Confident90 Ų9051.9 Ų51.963%0.62928%0.279SS*.THydrogen-bonded Turntrans-80.6-17.3172.450.60000115.3H524 L529H524-S526 PolarHBondContact O-N 2.82Å; S526-L529 VanDerWaalsContact O-CD1 3.28Å; S526-L529 WeakPolarHBondContact O-CD1 3.02Å; S526-L529 WeakPolarHBondContact O-CG 3.4Å
527C77.5Confident81Confident26 Ų2650.4 Ų50.418%0.17627%0.272CS..THydrogen-bonded Turntrans-82.1-29.7168.8-60.70000112C503 Y523 H524 L529C503-C527 HydrophobicContact CB-CB 4.48Å; C503-C527 WeakPolarHBondContact CB-SG 3.31Å; C503-C527 WeakPolarHBondContact SG-CB 3.5Å; C503-C527 CovalentContact SG-SG 2.04Å; C503-C527 PolarHBondContact SG-SG 3.35Å; Y523-C527 HydrophobicContact CD1-CB 3.92Å; Y523-C527 HydrophobicContact CG-CB 4.42Å; H524-C527 HydrophobicContact CB-CB 4.41Å; H524-C527 PolarHBondContact ND1-SG 2.97Å; H524-C527 VanDerWaalsContact ND1-SG 3.41Å; H524-C527 WeakPolarHBondContact O-CA 3.5Å; H524-C527 VanDerWaalsContact O-CB 3.29Å; H524-C527 WeakPolarHBondContact O-CB 3.47Å; H524-C527 PolarHBondContact O-N 3.08Å; C527-L529 VanDerWaalsContact C-N 3.29Å; C527-L529 PolarHBondContact O-N 3.41Å
528F87.6Confident80.8Confident7 Ų747 Ų473%0.03126%0.263CS..SBendtrans-88.559-169.5-154.3-111.1000113.4E516 L518 Y523 H524 L537 F542 F553E516-F528 HydrophobicContact CB-CB 3.82Å; E516-F528 HydrophobicContact CB-CD1 3.58Å; E516-F528 HydrophobicContact CB-CD2 4.01Å; E516-F528 HydrophobicContact CB-CE1 4.08Å; E516-F528 HydrophobicContact CB-CE2 4.46Å; E516-F528 HydrophobicContact CB-CG 3.53Å; E516-F528 HydrophobicContact CB-CZ 4.48Å; E516-F528 HydrophobicContact CG-CB 3.61Å; E516-F528 HydrophobicContact CG-CD1 3.62Å; E516-F528 HydrophobicContact CG-CE1 4.45Å; E516-F528 HydrophobicContact CG-CG 3.73Å; L518-F528 HydrophobicContact CB-CE2 3.81Å; L518-F528 HydrophobicContact CB-CZ 4.08Å; L518-F528 HydrophobicContact CD2-CE2 3.7Å; L518-F528 HydrophobicContact CD2-CZ 4Å; L518-F528 HydrophobicContact CG-CE2 4.35Å; L518-F528 HydrophobicContact CG-CZ 4.48Å; Y523-F528 AromaticContact CD2-CD2 3.62Å; Y523-F528 HydrophobicContact CD2-CD2 3.62Å; Y523-F528 AromaticContact CD2-CE2 3.87Å; Y523-F528 HydrophobicContact CD2-CE2 3.87Å; Y523-F528 HydrophobicContact CE2-CD2 4.37Å; Y523-F528 HydrophobicContact CE2-CE2 4.32Å; Y523-F528 AromaticContact CG-CD2 3.72Å; Y523-F528 HydrophobicContact CG-CD2 3.72Å; Y523-F528 HydrophobicContact CG-CE2 4.43Å; H524-F528 PolarHBondContact O-N 2.97Å; H524-F528 VanDerWaalsContact O-N 3.12Å; F528-L537 HydrophobicContact CD1-CB 3.74Å; F528-L537 HydrophobicContact CE1-CB 3.79Å; F528-L537 PolarHBondContact O-N 3.34Å; F528-L537 VanDerWaalsContact O-N 3.08Å; F528-F542 HydrophobicContact CE1-CE1 4.01Å; F528-F542 HydrophobicContact CE1-CZ 4.05Å; F528-F542 HydrophobicContact CZ-CE1 4.03Å; F528-F542 HydrophobicContact CZ-CE2 4.28Å; F528-F542 AromaticContact CZ-CZ 3.57Å; F528-F542 HydrophobicContact CZ-CZ 3.57Å; F528-F553 HydrophobicContact CD2-CD2 4.36Å; F528-F553 AromaticContact CD2-CE2 3.78Å; F528-F553 HydrophobicContact CD2-CE2 3.78Å; F528-F553 HydrophobicContact CD2-CZ 4.1Å; F528-F553 HydrophobicContact CE2-CE1 4.43Å; F528-F553 HydrophobicContact CE2-CE2 4.05Å; F528-F553 AromaticContact CE2-CZ 3.96Å; F528-F553 HydrophobicContact CE2-CZ 3.96Å
529L83Confident80.9Confident45 Ų4549.4 Ų49.424%0.23630%0.298CS..BIsolated β-bridgetrans-116150.8-172.6-50.9-176.2000111.5S526 C527 Y531S526-L529 VanDerWaalsContact O-CD1 3.28Å; S526-L529 WeakPolarHBondContact O-CD1 3.02Å; S526-L529 WeakPolarHBondContact O-CG 3.4Å; C527-L529 VanDerWaalsContact C-N 3.29Å; C527-L529 PolarHBondContact O-N 3.41Å; L529-Y531 PolarHBondContact O-N 2.83Å
530C86.2Confident81Confident1 Ų151.2 Ų51.21%0.00729%0.288CS..BIsolated β-bridgetrans-62.4123.9168.2179.30000110.1Y532 C533 T534 S535 L537 F553 C555C530-Y532 PolarHBondContact O-N 3.1Å; C530-Y532 VanDerWaalsContact O-N 3.13Å; C530-C533 WeakPolarHBondContact CB-SG 3.3Å; C530-C533 VanDerWaalsContact SG-SG 3.6Å; C530-T534 WeakPolarHBondContact O-CA 3.25Å; C530-T534 PolarHBondContact O-N 3.33Å; C530-S535 PolarHBondContact N-O 3.18Å; C530-L537 HydrophobicContact CB-CD2 3.96Å; C530-L537 HydrophobicContact CB-CG 4.41Å; C530-F553 CarbonylContact C-O 3.6Å; C530-C555 HydrophobicContact CB-CB 4.32Å; C530-C555 PolarHBondContact SG-N 3.28Å; C530-C555 VanDerWaalsContact SG-N 3.39Å; C530-C555 PolarHBondContact SG-SG 3.44Å
531Y83.2Confident81.5Confident112 Ų11250 Ų5044%0.43928%0.282SS..THydrogen-bonded Turntrans-56.3-30.3-179.9-178.9-105.8000113.4L529 R552 F553L529-Y531 PolarHBondContact O-N 2.83Å; Y531-R552 HydrophobicContact CD2-CB 4.26Å; Y531-R552 HydrophobicContact CD2-CG 3.89Å; Y531-R552 HydrophobicContact CE2-CG 4.18Å; Y531-R552 HydrophobicContact CG-CB 4.09Å; Y531-R552 HydrophobicContact CG-CG 4.19Å; Y531-R552 PolarHBondContact OH-NH1 3.09Å; Y531-F553 VanDerWaalsContact CB-O 3.27Å; Y531-F553 WeakPolarHBondContact CB-O 3.34Å; Y531-F553 PolarHBondContact N-O 2.97Å
532Y78.3Confident81.9Confident66 Ų6649.1 Ų49.126%0.25928%0.277SS..THydrogen-bonded Turntrans-86.1-63.4179-65.9-45.8000113.2C530 K554 C558 K562 R631C530-Y532 PolarHBondContact O-N 3.1Å; C530-Y532 VanDerWaalsContact O-N 3.13Å; Y532-K554 HydrophobicContact CD2-CD 4.31Å; Y532-K554 HydrophobicContact CD2-CG 4.02Å; Y532-K554 HydrophobicContact CE2-CD 3.61Å; Y532-K554 VanDerWaalsContact CE2-CE 3.41Å; Y532-K554 HydrophobicContact CE2-CG 3.8Å; Y532-K554 VanDerWaalsContact OH-CE 3.3Å; Y532-K554 WeakPolarHBondContact OH-CE 3.28Å; Y532-K554 PolarHBondContact OH-NZ 3.1Å; Y532-C558 HydrophobicContact CD2-CB 3.92Å; Y532-K562 HydrophobicContact CE2-CD 4.02Å; Y532-K562 PolarHBondContact OH-NZ 3.29Å; Y532-R631 PolarHBondContact O-NH2 2.98Å; Y532-R631 VanDerWaalsContact O-NH2 3.08Å
533C83.6Confident82.3Confident53 Ų5352.7 Ų52.736%0.35830%0.295SS..THydrogen-bonded Turntrans-90.4-1.4-174.267.40000114.9C530 S535 C555C530-C533 WeakPolarHBondContact CB-SG 3.3Å; C530-C533 VanDerWaalsContact SG-SG 3.6Å; C533-S535 PolarHBondContact O-N 3.06Å; C533-C555 VanDerWaalsContact SG-SG 3.6Å
534T82.4Confident82.6Confident49 Ų4955.2 Ų55.230%0.30131%0.311SS..  trans57.34.6-173.857.40000115.9C530 Y536C530-T534 WeakPolarHBondContact O-CA 3.25Å; C530-T534 PolarHBondContact O-N 3.33Å; T534-Y536 PolarHBondContact O-N 3.21Å
535S80.2Confident83.1Confident34 Ų3456.8 Ų56.824%0.23832%0.318CS..  trans-67.1130.5177.4100.30000110.2C530 C533 K540C530-S535 PolarHBondContact N-O 3.18Å; C533-S535 PolarHBondContact O-N 3.06Å; S535-K540 PolarHBondContact OG-NZ 2.93Å
536Y85.7Confident82.9Confident46 Ų4658.1 Ų58.118%0.1833%0.331CS..BIsolated β-bridgetrans-54.7139.8173157.5-97.4000111.9E516 R525 T534 G538 K540E516-Y536 HydrophobicContact CG-CE2 3.89Å; E516-Y536 WeakPolarHBondContact OE1-CE2 3.22Å; E516-Y536 PolarHBondContact OE1-OH 3.49Å; E516-Y536 VanDerWaalsContact OE1-OH 3.12Å; E516-Y536 PolarHBondContact OE2-OH 3.41Å; R525-Y536 HydrophobicContact CG-CD2 3.67Å; R525-Y536 HydrophobicContact CG-CE2 3.44Å; R525-Y536 VanDerWaalsContact CG-CE2 3.44Å; R525-Y536 VanDerWaalsContact CZ-OH 3.22Å; R525-Y536 PolarHBondContact NH1-OH 3.44Å; R525-Y536 PolarHBondContact NH2-OH 3.28Å; T534-Y536 PolarHBondContact O-N 3.21Å; Y536-G538 WeakPolarHBondContact CE1-O 3.06Å; Y536-G538 WeakPolarHBondContact OH-CA 3.18Å; Y536-K540 WeakPolarHBondContact O-CD 3.05Å; Y536-K540 WeakPolarHBondContact O-CE 3.36Å; Y536-K540 PolarHBondContact O-NZ 3.23Å
537L84.1Confident82.4Confident0 Ų056.7 Ų56.70%032%0.316CS..  trans-105.2-15.1-164-71177.5000116.6F528 C530 G539 K540 F542 F553 C555F528-L537 HydrophobicContact CD1-CB 3.74Å; F528-L537 HydrophobicContact CE1-CB 3.79Å; F528-L537 PolarHBondContact O-N 3.34Å; F528-L537 VanDerWaalsContact O-N 3.08Å; C530-L537 HydrophobicContact CB-CD2 3.96Å; C530-L537 HydrophobicContact CB-CG 4.41Å; L537-G539 PolarHBondContact O-N 2.87Å; L537-G539 VanDerWaalsContact O-N 3.16Å; L537-K540 PolarHBondContact O-N 3.09Å; L537-F542 HydrophobicContact CB-CD1 3.93Å; L537-F542 HydrophobicContact CB-CE1 4.19Å; L537-F542 HydrophobicContact CD1-CB 4.21Å; L537-F542 HydrophobicContact CD1-CD1 4.1Å; L537-F542 HydrophobicContact CD1-CD2 4.44Å; L537-F542 HydrophobicContact CD1-CG 3.99Å; L537-F542 HydrophobicContact CD2-CB 4.06Å; L537-F542 HydrophobicContact CD2-CD1 4.19Å; L537-F542 HydrophobicContact CD2-CG 4.37Å; L537-F542 HydrophobicContact CG-CD1 4.31Å; L537-F553 HydrophobicContact CD1-CB 3.21Å; L537-F553 HydrophobicContact CD1-CD2 4.05Å; L537-F553 HydrophobicContact CD1-CG 3.83Å; L537-C555 HydrophobicContact CD2-CB 3.67Å
538G79Confident81.5Confident22 Ų2262.3 Ų62.323%0.22734%0.344CS..THydrogen-bonded Turntrans-60.3122.6-178.900000111.1Y536Y536-G538 WeakPolarHBondContact CE1-O 3.06Å; Y536-G538 WeakPolarHBondContact OH-CA 3.18Å
539G80.7Confident80.5Confident93 Ų9369.9 Ų69.996%0.95939%0.385SS*.THydrogen-bonded Turntrans8310.4-174.100000116L537L537-G539 PolarHBondContact O-N 2.87Å; L537-G539 VanDerWaalsContact O-N 3.16Å
540K83.3Confident79.5Confident98 Ų9872.3 Ų72.343%0.42640%0.397SS..SBendtrans-118.2155.2174.1-62.9176.5-176.8159.20111.3S535 Y536 L537 F542S535-K540 PolarHBondContact OG-NZ 2.93Å; Y536-K540 WeakPolarHBondContact O-CD 3.05Å; Y536-K540 WeakPolarHBondContact O-CE 3.36Å; Y536-K540 PolarHBondContact O-NZ 3.23Å; L537-K540 PolarHBondContact O-N 3.09Å; K540-F542 VanDerWaalsContact O-CD1 3.24Å; K540-F542 WeakPolarHBondContact O-CD1 3.47Å
541D85.8Confident79.1Confident131 Ų13176.3 Ų76.370%0.70141%0.412SS*.  trans-72.9135.2168.9-61.9-42.1000111.5C555 S556D541-C555 VanDerWaalsContact O-CA 3.29Å; D541-C555 WeakPolarHBondContact O-CA 3.14Å; D541-S556 WeakPolarHBondContact CB-OG 3.25Å; D541-S556 PolarHBondContact O-N 2.9Å; D541-S556 VanDerWaalsContact O-N 3.1Å; D541-S556 PolarHBondContact O-OG 3.01Å
542F89.4Confident79.1Confident54 Ų5473.9 Ų73.924%0.23740%0.402CS..EExtended strand (participates in β ladder)trans-152.7158.9173.659.4-91.1000111.7L518 F528 L537 K540 V544 F553 K554L518-F542 HydrophobicContact CD1-CE2 4.08Å; L518-F542 HydrophobicContact CD1-CZ 3.99Å; L518-F542 HydrophobicContact CD2-CE2 3.83Å; L518-F542 HydrophobicContact CD2-CZ 4.21Å; F528-F542 HydrophobicContact CE1-CE1 4.01Å; F528-F542 HydrophobicContact CE1-CZ 4.05Å; F528-F542 HydrophobicContact CZ-CE1 4.03Å; F528-F542 HydrophobicContact CZ-CE2 4.28Å; F528-F542 AromaticContact CZ-CZ 3.57Å; F528-F542 HydrophobicContact CZ-CZ 3.57Å; L537-F542 HydrophobicContact CB-CD1 3.93Å; L537-F542 HydrophobicContact CB-CE1 4.19Å; L537-F542 HydrophobicContact CD1-CB 4.21Å; L537-F542 HydrophobicContact CD1-CD1 4.1Å; L537-F542 HydrophobicContact CD1-CD2 4.44Å; L537-F542 HydrophobicContact CD1-CG 3.99Å; L537-F542 HydrophobicContact CD2-CB 4.06Å; L537-F542 HydrophobicContact CD2-CD1 4.19Å; L537-F542 HydrophobicContact CD2-CG 4.37Å; L537-F542 HydrophobicContact CG-CD1 4.31Å; K540-F542 VanDerWaalsContact O-CD1 3.24Å; K540-F542 WeakPolarHBondContact O-CD1 3.47Å; F542-V544 HydrophobicContact CD2-CG2 4.28Å; F542-V544 HydrophobicContact CE2-CG2 4.02Å; F542-F553 HydrophobicContact CD2-CB 4.42Å; F542-F553 HydrophobicContact CD2-CD1 4.37Å; F542-F553 HydrophobicContact CE2-CD1 4.37Å; F542-K554 CarbonylContact C-O 3.59Å; F542-K554 WeakPolarHBondContact CA-O 3.15Å; F542-K554 VanDerWaalsContact CB-O 3.24Å; F542-K554 WeakPolarHBondContact CB-O 3.29Å
543I88.9Confident79.6Confident76 Ų7671 Ų7139%0.3939%0.391SS..EExtended strand (participates in β ladder)trans-102.4157.4163.767173.9000111F553 K554 I559I543-F553 WeakPolarHBondContact O-CA 3.36Å; I543-K554 HydrophobicContact CD1-CD 4.25Å; I543-K554 HydrophobicContact CG1-CB 3.88Å; I543-K554 HydrophobicContact CG1-CD 4.31Å; I543-K554 PolarHBondContact N-O 2.72Å; I543-K554 PolarHBondContact O-N 2.66Å; I543-I559 HydrophobicContact CB-CD1 4.33Å; I543-I559 HydrophobicContact CD1-CD1 3.87Å; I543-I559 HydrophobicContact CD1-CG1 4.36Å; I543-I559 HydrophobicContact CG1-CD1 3.73Å; I543-I559 HydrophobicContact CG1-CG1 4.39Å; I543-I559 HydrophobicContact CG2-CD1 3.83Å
544V87.4Confident79.8Confident54 Ų5469.6 Ų69.633%0.32738%0.379SS..EExtended strand (participates in β ladder)trans-108.7127.3174.4-169.60000108.6L518 F542 R551 F553L518-V544 HydrophobicContact CD2-CG2 3.87Å; F542-V544 HydrophobicContact CD2-CG2 4.28Å; F542-V544 HydrophobicContact CE2-CG2 4.02Å; V544-R551 HydrophobicContact CG1-CB 4.36Å; V544-R551 HydrophobicContact CG1-CG 4.15Å; V544-F553 HydrophobicContact CB-CD1 4.42Å; V544-F553 HydrophobicContact CG1-CD1 4.08Å; V544-F553 HydrophobicContact CG1-CE1 3.95Å; V544-F553 HydrophobicContact CG2-CD1 4.04Å; V544-F553 HydrophobicContact CG2-CE1 4.2Å
545E81.7Confident80.1Confident59 Ų5967.5 Ų67.528%0.27637%0.366SS..EExtended strand (participates in β ladder)trans-116.7131.2169-77.8175.7-158.300110I547 R552 K554E545-I547 HydrophobicContact CB-CG1 4.37Å; E545-R552 PolarHBondContact N-O 2.89Å; E545-R552 PolarHBondContact O-N 3.16Å; E545-K554 WeakPolarHBondContact OE1-CD 3.39Å; E545-K554 VanDerWaalsContact OE1-CE 3.25Å; E545-K554 WeakPolarHBondContact OE1-CE 3.33Å; E545-K554 IonicContact OE1-NZ 2.62Å; E545-K554 PolarHBondContact OE1-NZ 3.21Å; E545-K554 WeakPolarHBondContact OE2-CE 3.23Å; E545-K554 IonicContact OE2-NZ 2.65Å; E545-K554 PolarHBondContact OE2-NZ 3.46Å
546N76.7Confident80.5Confident105 Ų10567.8 Ų67.856%0.56137%0.368SS*.EExtended strand (participates in β ladder)trans-92.8109.1171.2-64.5-21.3000107.8R551N546-R551 WeakPolarHBondContact OD1-CG 3.23Å
547I65Low80.4Confident59 Ų5968.8 Ų68.830%0.30338%0.382SS..EExtended strand (participates in β ladder)trans-120.9120.2176-58.3-179.2000107.3E545 N549 I550E545-I547 HydrophobicContact CB-CG1 4.37Å; I547-N549 VanDerWaalsContact C-N 3.3Å; I547-N549 PolarHBondContact O-N 3.3Å; I547-I550 PolarHBondContact N-O 3.04Å; I547-I550 WeakPolarHBondContact O-CB 3.26Å; I547-I550 PolarHBondContact O-N 3.42Å
548N59.8Low80.4Confident145 Ų14569.5 Ų69.578%0.77539%0.387SS*.THydrogen-bonded Turntrans51.547.7-176.5-56.510.8000112I550N548-I550 PolarHBondContact O-N 2.85Å
549N65.1Low80.5Confident166 Ų16670.4 Ų70.489%0.88839%0.386SS*.THydrogen-bonded Turntrans59.8-1.5-172.6-63.4-26.5000116.6I547I547-N549 VanDerWaalsContact C-N 3.3Å; I547-N549 PolarHBondContact O-N 3.3Å
550I63.2Low80.5Confident96 Ų9669.7 Ų69.749%0.49236%0.36SS..EExtended strand (participates in β ladder)trans-86.7119.9174.5-57.8172.7000109.2I547 N548 R552I547-I550 PolarHBondContact N-O 3.04Å; I547-I550 WeakPolarHBondContact O-CB 3.26Å; I547-I550 PolarHBondContact O-N 3.42Å; N548-I550 PolarHBondContact O-N 2.85Å; I550-R552 HydrophobicContact CG2-CG 4.19Å; I550-R552 PolarHBondContact O-N 3.37Å
551R78.3Confident80.2Confident84 Ų8469.3 Ų69.332%0.31736%0.363SS..EExtended strand (participates in β ladder)trans-68.1114.7168.9-81171.1-178.7-92.58.4109.5H521 Y523 V544 N546 F553H521-R551 PolarHBondContact CD2-NE 2.83Å; H521-R551 PolarHBondContact CD2-NH2 3Å; Y523-R551 WeakPolarHBondContact OH-CD 3.34Å; V544-R551 HydrophobicContact CG1-CB 4.36Å; V544-R551 HydrophobicContact CG1-CG 4.15Å; N546-R551 WeakPolarHBondContact OD1-CG 3.23Å; R551-F553 HydrophobicContact CB-CE1 4.27Å; R551-F553 HydrophobicContact CB-CZ 4.35Å
552R82.5Confident79.2Confident61 Ų6167.3 Ų67.323%0.2335%0.348CS..EExtended strand (participates in β ladder)trans-113.9132175.7-65.7178.4179.9176.8-0.9109.3Y531 E545 I550Y531-R552 HydrophobicContact CD2-CB 4.26Å; Y531-R552 HydrophobicContact CD2-CG 3.89Å; Y531-R552 HydrophobicContact CE2-CG 4.18Å; Y531-R552 HydrophobicContact CG-CB 4.09Å; Y531-R552 HydrophobicContact CG-CG 4.19Å; Y531-R552 PolarHBondContact OH-NH1 3.09Å; E545-R552 PolarHBondContact N-O 2.89Å; E545-R552 PolarHBondContact O-N 3.16Å; I550-R552 HydrophobicContact CG2-CG 4.19Å; I550-R552 PolarHBondContact O-N 3.37Å
553F87.9Confident77.8Confident6 Ų670 Ų703%0.02636%0.364CS..EExtended strand (participates in β ladder)trans-102.9143.6-177-48.6-56.9000111.7L518 Y523 F528 C530 Y531 L537 F542 I543 V544 R551L518-F553 HydrophobicContact CD2-CD1 4.08Å; L518-F553 HydrophobicContact CD2-CE1 3.37Å; L518-F553 HydrophobicContact CD2-CZ 3.94Å; Y523-F553 HydrophobicContact CD1-CE2 4.32Å; Y523-F553 HydrophobicContact CD1-CZ 4.39Å; Y523-F553 HydrophobicContact CD2-CZ 4.42Å; Y523-F553 HydrophobicContact CE1-CE2 4.09Å; Y523-F553 AromaticContact CE1-CZ 3.83Å; Y523-F553 HydrophobicContact CE1-CZ 3.83Å; Y523-F553 AromaticContact CE2-CZ 3.85Å; Y523-F553 HydrophobicContact CE2-CZ 3.85Å; Y523-F553 AromaticContact CZ-CZ 3.55Å; F528-F553 HydrophobicContact CD2-CD2 4.36Å; F528-F553 AromaticContact CD2-CE2 3.78Å; F528-F553 HydrophobicContact CD2-CE2 3.78Å; F528-F553 HydrophobicContact CD2-CZ 4.1Å; F528-F553 HydrophobicContact CE2-CE1 4.43Å; F528-F553 HydrophobicContact CE2-CE2 4.05Å; F528-F553 AromaticContact CE2-CZ 3.96Å; F528-F553 HydrophobicContact CE2-CZ 3.96Å; C530-F553 CarbonylContact C-O 3.6Å; Y531-F553 VanDerWaalsContact CB-O 3.27Å; Y531-F553 WeakPolarHBondContact CB-O 3.34Å; Y531-F553 PolarHBondContact N-O 2.97Å; L537-F553 HydrophobicContact CD1-CB 3.21Å; L537-F553 HydrophobicContact CD1-CD2 4.05Å; L537-F553 HydrophobicContact CD1-CG 3.83Å; F542-F553 HydrophobicContact CD2-CB 4.42Å; F542-F553 HydrophobicContact CD2-CD1 4.37Å; F542-F553 HydrophobicContact CE2-CD1 4.37Å; I543-F553 WeakPolarHBondContact O-CA 3.36Å; V544-F553 HydrophobicContact CB-CD1 4.42Å; V544-F553 HydrophobicContact CG1-CD1 4.08Å; V544-F553 HydrophobicContact CG1-CE1 3.95Å; V544-F553 HydrophobicContact CG2-CD1 4.04Å; V544-F553 HydrophobicContact CG2-CE1 4.2Å; R551-F553 HydrophobicContact CB-CE1 4.27Å; R551-F553 HydrophobicContact CB-CZ 4.35Å
554K88.7Confident76.3Confident24 Ų2475.1 Ų75.110%0.10438%0.379CS..EExtended strand (participates in β ladder)trans-131.3110.5177.4-62.6176.4177.6-177.90110Y532 F542 I543 E545 I559Y532-K554 HydrophobicContact CD2-CD 4.31Å; Y532-K554 HydrophobicContact CD2-CG 4.02Å; Y532-K554 HydrophobicContact CE2-CD 3.61Å; Y532-K554 VanDerWaalsContact CE2-CE 3.41Å; Y532-K554 HydrophobicContact CE2-CG 3.8Å; Y532-K554 VanDerWaalsContact OH-CE 3.3Å; Y532-K554 WeakPolarHBondContact OH-CE 3.28Å; Y532-K554 PolarHBondContact OH-NZ 3.1Å; F542-K554 CarbonylContact C-O 3.59Å; F542-K554 WeakPolarHBondContact CA-O 3.15Å; F542-K554 VanDerWaalsContact CB-O 3.24Å; F542-K554 WeakPolarHBondContact CB-O 3.29Å; I543-K554 HydrophobicContact CD1-CD 4.25Å; I543-K554 HydrophobicContact CG1-CB 3.88Å; I543-K554 HydrophobicContact CG1-CD 4.31Å; I543-K554 PolarHBondContact N-O 2.72Å; I543-K554 PolarHBondContact O-N 2.66Å; E545-K554 WeakPolarHBondContact OE1-CD 3.39Å; E545-K554 VanDerWaalsContact OE1-CE 3.25Å; E545-K554 WeakPolarHBondContact OE1-CE 3.33Å; E545-K554 IonicContact OE1-NZ 2.62Å; E545-K554 PolarHBondContact OE1-NZ 3.21Å; E545-K554 WeakPolarHBondContact OE2-CE 3.23Å; E545-K554 IonicContact OE2-NZ 2.65Å; E545-K554 PolarHBondContact OE2-NZ 3.46Å; K554-I559 HydrophobicContact CB-CG1 4.17Å
555C89.2Confident74.7Confident4 Ų479.9 Ų79.93%0.02740%0.398CS..EExtended strand (participates in β ladder)trans-65.3150.3173.362.20000111.5C530 C533 L537 D541 S557 C558 I559C530-C555 HydrophobicContact CB-CB 4.32Å; C530-C555 PolarHBondContact SG-N 3.28Å; C530-C555 VanDerWaalsContact SG-N 3.39Å; C530-C555 PolarHBondContact SG-SG 3.44Å; C533-C555 VanDerWaalsContact SG-SG 3.6Å; L537-C555 HydrophobicContact CD2-CB 3.67Å; D541-C555 VanDerWaalsContact O-CA 3.29Å; D541-C555 WeakPolarHBondContact O-CA 3.14Å; C555-S557 VanDerWaalsContact C-N 3.27Å; C555-S557 PolarHBondContact O-N 2.93Å; C555-S557 VanDerWaalsContact O-N 3.16Å; C555-S557 PolarHBondContact SG-OG 3.23Å; C555-C558 WeakPolarHBondContact O-CA 3.27Å; C555-C558 WeakPolarHBondContact O-CB 3.44Å; C555-C558 PolarHBondContact O-N 3.12Å; C555-I559 PolarHBondContact O-N 3.3Å
556S87.6Confident73.2Confident41 Ų4183.6 Ų83.629%0.28742%0.42SS..Hα-helixtrans-52.5-41.5-175.1-55.80000113.5D541 C558 I559 D560D541-S556 WeakPolarHBondContact CB-OG 3.25Å; D541-S556 PolarHBondContact O-N 2.9Å; D541-S556 VanDerWaalsContact O-N 3.1Å; D541-S556 PolarHBondContact O-OG 3.01Å; S556-C558 PolarHBondContact O-N 3.18Å; S556-C558 VanDerWaalsContact O-N 3.16Å; S556-I559 CarbonylContact O-C 3.59Å; S556-I559 WeakPolarHBondContact O-CA 3.49Å; S556-I559 WeakPolarHBondContact O-CB 3.34Å; S556-I559 PolarHBondContact O-N 2.89Å; S556-D560 PolarHBondContact O-N 3.22Å
557S84.9Confident71.8Confident67 Ų6781.4 Ų81.447%0.46942%0.421SS..Hα-helixtrans-61.6-25.9177.157.50000114.5C555 N561C555-S557 VanDerWaalsContact C-N 3.27Å; C555-S557 PolarHBondContact O-N 2.93Å; C555-S557 VanDerWaalsContact O-N 3.16Å; C555-S557 PolarHBondContact SG-OG 3.23Å; S557-N561 VanDerWaalsContact O-CB 3.31Å; S557-N561 WeakPolarHBondContact O-CB 3.17Å; S557-N561 PolarHBondContact O-N 3.3Å; S557-N561 VanDerWaalsContact O-N 3.15Å; S557-N561 PolarHBondContact O-ND2 2.78Å
558C83.6Confident70.7Confident15 Ų1585.4 Ų85.410%0.10144%0.444CS..Hα-helixtrans-85.5-20.3172.4-66.80000113.4Y532 C555 S556 K562Y532-C558 HydrophobicContact CD2-CB 3.92Å; C555-C558 WeakPolarHBondContact O-CA 3.27Å; C555-C558 WeakPolarHBondContact O-CB 3.44Å; C555-C558 PolarHBondContact O-N 3.12Å; S556-C558 PolarHBondContact O-N 3.18Å; S556-C558 VanDerWaalsContact O-N 3.16Å; C558-K562 PolarHBondContact O-N 3.34Å
559I82Confident69.7Low41 Ų4186.2 Ų86.221%0.2145%0.448CS..Hα-helixtrans-72.3-52.3168.6-51.5172.3000108.2I543 K554 C555 S556 N561 K562 N563I543-I559 HydrophobicContact CB-CD1 4.33Å; I543-I559 HydrophobicContact CD1-CD1 3.87Å; I543-I559 HydrophobicContact CD1-CG1 4.36Å; I543-I559 HydrophobicContact CG1-CD1 3.73Å; I543-I559 HydrophobicContact CG1-CG1 4.39Å; I543-I559 HydrophobicContact CG2-CD1 3.83Å; K554-I559 HydrophobicContact CB-CG1 4.17Å; C555-I559 PolarHBondContact O-N 3.3Å; S556-I559 CarbonylContact O-C 3.59Å; S556-I559 WeakPolarHBondContact O-CA 3.49Å; S556-I559 WeakPolarHBondContact O-CB 3.34Å; S556-I559 PolarHBondContact O-N 2.89Å; I559-N561 VanDerWaalsContact C-N 3.34Å; I559-N561 PolarHBondContact O-N 2.84Å; I559-K562 PolarHBondContact O-N 2.92Å; I559-N563 PolarHBondContact O-N 2.87Å
560D80.5Confident68.3Low77 Ų7786.2 Ų86.241%0.41245%0.448SS..Hα-helixtrans-56.9-44.6179.3-64.8-32.1000112.1S556 K562 N563 R564S556-D560 PolarHBondContact O-N 3.22Å; D560-K562 VanDerWaalsContact C-N 3.32Å; D560-K562 PolarHBondContact O-N 2.98Å; D560-N563 PolarHBondContact O-N 3.22Å; D560-R564 VanDerWaalsContact O-CG 3.28Å; D560-R564 WeakPolarHBondContact O-CG 3.32Å; D560-R564 PolarHBondContact O-N 3.4Å
561N75.5Confident67.1Low91 Ų9188.3 Ų88.349%0.48746%0.46SS..Hα-helixtrans-66.4-30.9178-75.6-12.5000113S557 I559 Q565S557-N561 VanDerWaalsContact O-CB 3.31Å; S557-N561 WeakPolarHBondContact O-CB 3.17Å; S557-N561 PolarHBondContact O-N 3.3Å; S557-N561 VanDerWaalsContact O-N 3.15Å; S557-N561 PolarHBondContact O-ND2 2.78Å; I559-N561 VanDerWaalsContact C-N 3.34Å; I559-N561 PolarHBondContact O-N 2.84Å; N561-Q565 WeakPolarHBondContact O-CG 3.43Å; N561-Q565 PolarHBondContact O-N 2.88Å
562K64.4Low65.1Low88 Ų8890.1 Ų90.138%0.38348%0.476SS..Hα-helixtrans-73.6-41.4171.9-87.4-157.9162.1-1540112.3Y532 C558 I559 D560 R564 Q565 N566Y532-K562 HydrophobicContact CE2-CD 4.02Å; Y532-K562 PolarHBondContact OH-NZ 3.29Å; C558-K562 PolarHBondContact O-N 3.34Å; I559-K562 PolarHBondContact O-N 2.92Å; D560-K562 VanDerWaalsContact C-N 3.32Å; D560-K562 PolarHBondContact O-N 2.98Å; K562-R564 PolarHBondContact O-N 3.1Å; K562-Q565 PolarHBondContact O-N 2.76Å; K562-N566 PolarHBondContact O-N 2.97Å
563N61.5Low62.8Low110 Ų11093.3 Ų93.359%0.58850%0.497SS*.Hα-helixtrans-62.7-26.4176.3-66.2-10000112I559 D560I559-N563 PolarHBondContact O-N 2.87Å; D560-N563 PolarHBondContact O-N 3.22Å
564R56.7Low60.3Low185 Ų18599.4 Ų99.470%0.69853%0.53SS*.THydrogen-bonded Turntrans-83.5-11.7171.7-67.6172.7-165.4-153.95.2115D560 K562D560-R564 VanDerWaalsContact O-CG 3.28Å; D560-R564 WeakPolarHBondContact O-CG 3.32Å; D560-R564 PolarHBondContact O-N 3.4Å; K562-R564 PolarHBondContact O-N 3.1Å
565Q53.7Low57.9Low153 Ų153103.8 Ų103.872%0.71556%0.555SS**THydrogen-bonded Turntrans-101.5-21.4176.8-76.7-178.2-22.400112.8N561 K562 G567N561-Q565 WeakPolarHBondContact O-CG 3.43Å; N561-Q565 PolarHBondContact O-N 2.88Å; K562-Q565 PolarHBondContact O-N 2.76Å; Q565-G567 VanDerWaalsContact C-N 3.34Å
566N51.5Low55.3Low138 Ų138110.5 Ų110.574%0.73859%0.591SS**SBendtrans-95.820.1175-69.925.7000112.5K562K562-N566 PolarHBondContact O-N 2.97Å
567G45.6Very low53.2Low58 Ų58114.1 Ų114.160%0.59861%0.607SS**SBendtrans-105.3-8.1-171.300000116.2Q565Q565-G567 VanDerWaalsContact C-N 3.34Å
568D42Very low51Low144 Ų144117 Ų11777%0.7762%0.615SS**SBendtrans-116.2-5.4-165.1-69.2-38.2000115.1
569D38.9Very low49Very low161 Ų161124.2 Ų124.286%0.86165%0.648SS**  trans-122.597.9-178.4-76.9-54.4000112.3
570D36.1Very low47.1Very low167 Ų167127.2 Ų127.289%0.89366%0.664SS**  trans-77.1115.1157.4-86-47.1000109
571D38.3Very low45.5Very low140 Ų140128.6 Ų128.675%0.74967%0.671SS**  -173.8148.8118.9-124.2-32.3000116.3
572N35.2Very low43.8Very low122 Ų122129.2 Ų129.265%0.65267%0.673SS**  trans21.4127.2152.7-88.8-77.1000123.7
573N35.1Very low42.9Very low127 Ų127131.7 Ų131.768%0.67969%0.686SS**  29.5121.2126.9-67.6-57.9000119.6
574N35.8Very low42.4Very low134 Ų134132.2 Ų132.272%0.71769%0.689SS**  178.5142.299.8-96.1-72.4000113.4
575N36.9Very low42.3Very low116 Ų116129.6 Ų129.662%0.6268%0.683SS**  trans43.4111.7143.5-49.4-25.2000120.3
576D35.1Very low41.7Very low145 Ų145125.9 Ų125.978%0.77567%0.667SS**  33.59899.8-48.6-3.9000115.3
577N43.3Very low41.4Very low117 Ų117123.3 Ų123.363%0.62666%0.658SS**  trans177.1-16.8152.6-102.4-62.6000113.8E579 N580N577-E579 PolarHBondContact O-N 2.86Å; N577-N580 PolarHBondContact O-N 3.17Å
578I39.5Very low41.8Very low127 Ų127126.3 Ų126.365%0.65166%0.656SS**SBendtrans-69.8-30.1-169.3-65.5177.9000113.4N580 I581 L582I578-N580 PolarHBondContact O-N 2.78Å; I578-I581 PolarHBondContact O-N 2.81Å; I578-I581 VanDerWaalsContact O-N 3.15Å; I578-L582 HydrophobicContact CG2-CD1 4.27Å
579E40.5Very low42.2Very low167 Ų167124.2 Ų124.278%0.7864%0.644SS**Hα-helixtrans-59.5-44.5178.7-65.2179.7137.400111.7N577 I581 L582N577-E579 PolarHBondContact O-N 2.86Å; E579-I581 PolarHBondContact O-N 2.81Å; E579-I581 VanDerWaalsContact O-N 3.08Å; E579-L582 PolarHBondContact O-N 3.27Å
580N43.3Very low42.2Very low104 Ų104118.6 Ų118.656%0.55662%0.617SS**Hα-helixtrans-63-15.6177.7-83-62000114.8N577 I578 N584N577-N580 PolarHBondContact O-N 3.17Å; I578-N580 PolarHBondContact O-N 2.78Å; N580-N584 PolarHBondContact O-ND2 3.08Å
581I45.7Very low42.8Very low107 Ų107114.4 Ų114.455%0.54960%0.595SS.*Hα-helixtrans-94.9-24.8-173.8-63.6175.6000112.1I578 E579I578-I581 PolarHBondContact O-N 2.81Å; I578-I581 VanDerWaalsContact O-N 3.15Å; E579-I581 PolarHBondContact O-N 2.81Å; E579-I581 VanDerWaalsContact O-N 3.08Å
582L41.5Very low43.9Very low103 Ų103114.1 Ų114.154%0.53959%0.586SS.*Hα-helixtrans-88-40.5-177.8-72.2166.1000112.5I578 E579 N584 K585 I586I578-L582 HydrophobicContact CG2-CD1 4.27Å; E579-L582 PolarHBondContact O-N 3.27Å; L582-N584 PolarHBondContact O-N 2.91Å; L582-K585 PolarHBondContact O-N 2.87Å; L582-I586 WeakPolarHBondContact O-CG1 3.44Å; L582-I586 PolarHBondContact O-N 3.06Å
583E44.9Very low44.2Very low141 Ų141112.9 Ų112.966%0.65958%0.58SS**THydrogen-bonded Turntrans-57-33.9176.1-64.2-174140.500112.4K585 P587E583-K585 PolarHBondContact O-N 2.96Å; E583-P587 WeakPolarHBondContact O-CD 3.31Å
584N50.5Low44.6Very low121 Ų121111.1 Ų111.165%0.64757%0.57SS**THydrogen-bonded Turntrans-86.85.7-174.9-73.9-70.2000115.3N580 L582N580-N584 PolarHBondContact O-ND2 3.08Å; L582-N584 PolarHBondContact O-N 2.91Å
585K54Low45.7Very low129 Ų129110.4 Ų110.456%0.56156%0.561SS**THydrogen-bonded Turntrans-137-18.4-179.6-73.8-167.2174.4-175.60116.7L582 E583 E588L582-K585 PolarHBondContact O-N 2.87Å; E583-K585 PolarHBondContact O-N 2.96Å; K585-E588 PolarHBondContact O-N 2.9Å
586I42.7Very low46.5Very low75 Ų75111.1 Ų111.139%0.38556%0.56SS.*Hα-helixtrans-61.2-43.8174.7-67.5166.7000111.7L582 E588 I589 C590L582-I586 WeakPolarHBondContact O-CG1 3.44Å; L582-I586 PolarHBondContact O-N 3.06Å; I586-E588 VanDerWaalsContact C-N 3.31Å; I586-E588 PolarHBondContact O-N 3.09Å; I586-I589 PolarHBondContact O-N 3.15Å; I586-C590 PolarHBondContact O-N 2.75Å; I586-C590 PolarHBondContact O-SG 2.63Å
587P43.7Very low46.8Very low84 Ų84108.8 Ų108.855%0.54555%0.547SS..Hα-helixtrans-57.1-39.2177.3-26.835.8000114E583 I589 C590 D591E583-P587 WeakPolarHBondContact O-CD 3.31Å; P587-I589 PolarHBondContact O-N 3.06Å; P587-C590 PolarHBondContact O-N 2.91Å; P587-D591 WeakPolarHBondContact O-CB 3.47Å; P587-D591 PolarHBondContact O-N 2.76Å
588E54.8Low47Very low121 Ų121107.7 Ų107.757%0.56554%0.54SS*.Hα-helixtrans-70.6-14.2-179.4-159.9-173.8-154.900113.3K585 I586K585-E588 PolarHBondContact O-N 2.9Å; I586-E588 VanDerWaalsContact C-N 3.31Å; I586-E588 PolarHBondContact O-N 3.09Å
589I50.5Low47.7Very low101 Ų101107.1 Ų107.152%0.51853%0.533SS..Hα-helixtrans-96.5-43.7176.9-64.8172000110.4I586 P587 K592 L593I586-I589 PolarHBondContact O-N 3.15Å; P587-I589 PolarHBondContact O-N 3.06Å; I589-K592 WeakPolarHBondContact O-CB 3.46Å; I589-K592 PolarHBondContact O-N 3.4Å; I589-L593 HydrophobicContact CG2-CD1 4.29Å; I589-L593 PolarHBondContact O-N 3.44Å
590C38.4Very low47.9Very low42 Ų42104.3 Ų104.328%0.28452%0.522SS..Hα-helixtrans-62.8-47.7174.8-58.80000111.1I586 P587 K592 L593 D594I586-C590 PolarHBondContact O-N 2.75Å; I586-C590 PolarHBondContact O-SG 2.63Å; P587-C590 PolarHBondContact O-N 2.91Å; C590-K592 PolarHBondContact O-N 3.22Å; C590-L593 PolarHBondContact O-N 3.32Å; C590-D594 PolarHBondContact O-N 2.91Å
591D49.5Very low47.7Very low80 Ų80103.4 Ų103.443%0.42852%0.52SS..Hα-helixtrans-60.3-18.2175.717871.5000113.4P587 K595P587-D591 WeakPolarHBondContact O-CB 3.47Å; P587-D591 PolarHBondContact O-N 2.76Å; D591-K595 WeakPolarHBondContact O-CB 3.32Å; D591-K595 WeakPolarHBondContact O-CD 3Å; D591-K595 WeakPolarHBondContact O-CE 3.09Å; D591-K595 WeakPolarHBondContact O-CG 3.18Å; D591-K595 PolarHBondContact O-N 3.14Å; D591-K595 WeakPolarHBondContact OD1-CE 3.32Å; D591-K595 IonicContact OD1-NZ 2.73Å; D591-K595 PolarHBondContact OD1-NZ 2.84Å; D591-K595 IonicContact OD2-NZ 2.76Å; D591-K595 PolarHBondContact OD2-NZ 3.06Å
592K60.5Low47.7Very low133 Ų133101.2 Ų101.258%0.57851%0.509SS*.Hα-helixtrans-85.9-41.8169.5-101.4173.3-177.9152.10113.4I589 C590 K595 E596I589-K592 WeakPolarHBondContact O-CB 3.46Å; I589-K592 PolarHBondContact O-N 3.4Å; C590-K592 PolarHBondContact O-N 3.22Å; K592-K595 CarbonylContact O-C 3.48Å; K592-K595 PolarHBondContact O-N 2.82Å; K592-E596 PolarHBondContact O-N 3Å
593L42.9Very low47.9Very low97 Ų97102.1 Ų102.151%0.50851%0.511SS..Hα-helixtrans-66.8-42.5177.1-83.4163.1000111.2I589 C590 K595 E596 I597I589-L593 HydrophobicContact CG2-CD1 4.29Å; I589-L593 PolarHBondContact O-N 3.44Å; C590-L593 PolarHBondContact O-N 3.32Å; L593-K595 VanDerWaalsContact C-N 3.29Å; L593-K595 PolarHBondContact O-N 2.59Å; L593-E596 PolarHBondContact O-N 3.36Å; L593-E596 VanDerWaalsContact O-N 3.14Å; L593-I597 WeakPolarHBondContact O-CB 3.22Å; L593-I597 WeakPolarHBondContact O-CG1 3.41Å; L593-I597 PolarHBondContact O-N 2.87Å
594D43.8Very low47.7Very low90 Ų90102.4 Ų102.448%0.48152%0.515SS..Hα-helixtrans-57.5-44.2169.5-73.9-32.5000110.6C590 E596 I597 I598C590-D594 PolarHBondContact O-N 2.91Å; D594-E596 VanDerWaalsContact C-N 3.29Å; D594-E596 PolarHBondContact O-N 2.97Å; D594-I597 PolarHBondContact O-N 3.23Å; D594-I598 HydrophobicContact CB-CD1 4.34Å; D594-I598 WeakPolarHBondContact O-CB 3.2Å; D594-I598 WeakPolarHBondContact O-CD1 3.31Å; D594-I598 WeakPolarHBondContact O-CG1 3.39Å; D594-I598 PolarHBondContact O-N 3.34Å
595K58.6Low47.2Very low119 Ų119102.1 Ų102.152%0.51751%0.514SS..Hα-helixtrans-68.3-19.6178-76.6170.3-162.3159.80114.7D591 K592 L593 K599D591-K595 WeakPolarHBondContact O-CB 3.32Å; D591-K595 WeakPolarHBondContact O-CD 3Å; D591-K595 WeakPolarHBondContact O-CE 3.09Å; D591-K595 WeakPolarHBondContact O-CG 3.18Å; D591-K595 PolarHBondContact O-N 3.14Å; D591-K595 WeakPolarHBondContact OD1-CE 3.32Å; D591-K595 IonicContact OD1-NZ 2.73Å; D591-K595 PolarHBondContact OD1-NZ 2.84Å; D591-K595 IonicContact OD2-NZ 2.76Å; D591-K595 PolarHBondContact OD2-NZ 3.06Å; K592-K595 CarbonylContact O-C 3.48Å; K592-K595 PolarHBondContact O-N 2.82Å; L593-K595 VanDerWaalsContact C-N 3.29Å; L593-K595 PolarHBondContact O-N 2.59Å; K595-K599 WeakPolarHBondContact O-CB 3.32Å; K595-K599 PolarHBondContact O-N 2.9Å
596E53.2Low46.5Very low130 Ų130102 Ų10261%0.60751%0.513SS*.Hα-helixtrans-93-32.7170.1-69.3-155.6147.400113.3K592 L593 D594 K599 L600K592-E596 PolarHBondContact O-N 3Å; L593-E596 PolarHBondContact O-N 3.36Å; L593-E596 VanDerWaalsContact O-N 3.14Å; D594-E596 VanDerWaalsContact C-N 3.29Å; D594-E596 PolarHBondContact O-N 2.97Å; E596-K599 WeakPolarHBondContact O-CB 3.23Å; E596-K599 PolarHBondContact O-N 3.02Å; E596-L600 WeakPolarHBondContact O-CG 3.46Å; E596-L600 PolarHBondContact O-N 3.35Å
597I41.7Very low46.4Very low96 Ų96103.4 Ų103.449%0.49253%0.529SS..Hα-helixtrans-68.7-47173.3-68.9168.7000110L593 D594 K599 L600 V601L593-I597 WeakPolarHBondContact O-CB 3.22Å; L593-I597 WeakPolarHBondContact O-CG1 3.41Å; L593-I597 PolarHBondContact O-N 2.87Å; D594-I597 PolarHBondContact O-N 3.23Å; I597-K599 PolarHBondContact O-N 3.43Å; I597-L600 PolarHBondContact O-N 2.97Å; I597-L600 VanDerWaalsContact O-N 3.14Å; I597-V601 HydrophobicContact CG2-CG2 4.48Å; I597-V601 WeakPolarHBondContact O-CG2 3.48Å; I597-V601 PolarHBondContact O-N 2.77Å
598I46.7Very low45.9Very low94 Ų94106.1 Ų106.148%0.48255%0.545SS..Hα-helixtrans-57.2-36.3170.4-69.3167.5000109.9D594 I602D594-I598 HydrophobicContact CB-CD1 4.34Å; D594-I598 WeakPolarHBondContact O-CB 3.2Å; D594-I598 WeakPolarHBondContact O-CD1 3.31Å; D594-I598 WeakPolarHBondContact O-CG1 3.39Å; D594-I598 PolarHBondContact O-N 3.34Å; I598-I602 HydrophobicContact CG2-CD1 3.54Å; I598-I602 HydrophobicContact CG2-CG1 4.26Å; I598-I602 WeakPolarHBondContact O-CB 3.26Å; I598-I602 WeakPolarHBondContact O-CG1 3.5Å; I598-I602 PolarHBondContact O-N 3.1Å
599K55.2Low45Very low116 Ų116106.5 Ų106.550%0.50455%0.546SS..Hα-helixtrans-68-42.5175.9-151.7-177-179.7-160.30112.8K595 E596 I597 I602 E603K595-K599 WeakPolarHBondContact O-CB 3.32Å; K595-K599 PolarHBondContact O-N 2.9Å; E596-K599 WeakPolarHBondContact O-CB 3.23Å; E596-K599 PolarHBondContact O-N 3.02Å; I597-K599 PolarHBondContact O-N 3.43Å; K599-I602 CarbonylContact O-C 3.51Å; K599-I602 PolarHBondContact O-N 3.12Å; K599-E603 WeakPolarHBondContact CE-OE1 3.23Å; K599-E603 VanDerWaalsContact O-CB 3.3Å; K599-E603 WeakPolarHBondContact O-CB 3.46Å; K599-E603 VanDerWaalsContact O-CG 3.31Å; K599-E603 WeakPolarHBondContact O-CG 3.31Å; K599-E603 PolarHBondContact O-N 3.4Å
600L43.1Very low44.5Very low107 Ų107106.7 Ų106.756%0.5655%0.554SS**Hα-helixtrans-69.3-36.9177.6-75.2166000112.3E596 I597 E603 I604E596-L600 WeakPolarHBondContact O-CG 3.46Å; E596-L600 PolarHBondContact O-N 3.35Å; I597-L600 PolarHBondContact O-N 2.97Å; I597-L600 VanDerWaalsContact O-N 3.14Å; L600-E603 PolarHBondContact O-N 2.92Å; L600-I604 WeakPolarHBondContact O-CG1 3.13Å; L600-I604 PolarHBondContact O-N 2.61Å; L600-I604 VanDerWaalsContact O-N 3.14Å
601V39.1Very low44.3Very low85 Ų85109.7 Ų109.752%0.51558%0.576SS.*Hα-helixtrans-64.4-47.5170.7172.70000110I597 E603 I604 D605I597-V601 HydrophobicContact CG2-CG2 4.48Å; I597-V601 WeakPolarHBondContact O-CG2 3.48Å; I597-V601 PolarHBondContact O-N 2.77Å; V601-E603 VanDerWaalsContact C-N 3.33Å; V601-E603 PolarHBondContact O-N 3.16Å; V601-I604 WeakPolarHBondContact O-CB 3.48Å; V601-I604 PolarHBondContact O-N 3.01Å; V601-I604 VanDerWaalsContact O-N 3.1Å; V601-D605 PolarHBondContact O-N 2.94Å
602I45.7Very low43.7Very low62 Ų62111.1 Ų111.132%0.31859%0.589SS.*Hα-helixtrans-67.1-28.2177.4-73.7176000112.9I598 K599 I604 D605 K606I598-I602 HydrophobicContact CG2-CD1 3.54Å; I598-I602 HydrophobicContact CG2-CG1 4.26Å; I598-I602 WeakPolarHBondContact O-CB 3.26Å; I598-I602 WeakPolarHBondContact O-CG1 3.5Å; I598-I602 PolarHBondContact O-N 3.1Å; K599-I602 CarbonylContact O-C 3.51Å; K599-I602 PolarHBondContact O-N 3.12Å; I602-I604 VanDerWaalsContact C-N 3.32Å; I602-D605 PolarHBondContact O-N 2.89Å; I602-K606 HydrophobicContact CG2-CD 3.67Å; I602-K606 HydrophobicContact CG2-CG 4.3Å; I602-K606 VanDerWaalsContact O-CB 3.28Å; I602-K606 WeakPolarHBondContact O-CB 3Å; I602-K606 WeakPolarHBondContact O-CD 3.43Å; I602-K606 VanDerWaalsContact O-CG 3.24Å; I602-K606 WeakPolarHBondContact O-CG 3.23Å; I602-K606 PolarHBondContact O-N 3.29Å
603E46.9Very low42.3Very low122 Ų122111.5 Ų111.557%0.5760%0.602SS**Hα-helixtrans-77.5-18.4173.4-78175.1-166.800112.4K599 L600 V601K599-E603 WeakPolarHBondContact CE-OE1 3.23Å; K599-E603 VanDerWaalsContact O-CB 3.3Å; K599-E603 WeakPolarHBondContact O-CB 3.46Å; K599-E603 VanDerWaalsContact O-CG 3.31Å; K599-E603 WeakPolarHBondContact O-CG 3.31Å; K599-E603 PolarHBondContact O-N 3.4Å; L600-E603 PolarHBondContact O-N 2.92Å; V601-E603 VanDerWaalsContact C-N 3.33Å; V601-E603 PolarHBondContact O-N 3.16Å
604I40.1Very low42.1Very low147 Ų147112.1 Ų112.175%0.75462%0.615SS**Hα-helixtrans-83.4-33.1167.9-70.4166.6000111.3L600 V601 I602L600-I604 WeakPolarHBondContact O-CG1 3.13Å; L600-I604 PolarHBondContact O-N 2.61Å; L600-I604 VanDerWaalsContact O-N 3.14Å; V601-I604 WeakPolarHBondContact O-CB 3.48Å; V601-I604 PolarHBondContact O-N 3.01Å; V601-I604 VanDerWaalsContact O-N 3.1Å; I602-I604 VanDerWaalsContact C-N 3.32Å
605D39.4Very low41.7Very low114 Ų114112.5 Ų112.561%0.6163%0.625SS**Hα-helixtrans-86.5-5.9-175.9-135.6-1000114.3V601 I602 S607V601-D605 PolarHBondContact O-N 2.94Å; I602-D605 PolarHBondContact O-N 2.89Å; D605-S607 PolarHBondContact O-N 2.59Å
606K39.2Very low40.5Very low127 Ų127114.7 Ų114.755%0.55264%0.64SS**  trans-81.530.2-170.6-96.4174.6-179.8165.80117.6I602 E609I602-K606 HydrophobicContact CG2-CD 3.67Å; I602-K606 HydrophobicContact CG2-CG 4.3Å; I602-K606 VanDerWaalsContact O-CB 3.28Å; I602-K606 WeakPolarHBondContact O-CB 3Å; I602-K606 WeakPolarHBondContact O-CD 3.43Å; I602-K606 VanDerWaalsContact O-CG 3.24Å; I602-K606 WeakPolarHBondContact O-CG 3.23Å; I602-K606 PolarHBondContact O-N 3.29Å; K606-E609 WeakPolarHBondContact CE-OE1 3.44Å; K606-E609 WeakPolarHBondContact CG-OE1 3.46Å; K606-E609 IonicContact NZ-OE1 3.73Å
607S41.2Very low39.6Very low104 Ų104115 Ų11573%0.72765%0.646SS**SBendtrans-149.793.9158.556.60000109.1D605D605-S607 PolarHBondContact O-N 2.59Å
608T33.3Very low39.1Very low141 Ų141116.1 Ų116.187%0.86566%0.66SS**SBendcis-147.7156.112.735.40000113.4
609E37Very low38.6Very low129 Ų129116.5 Ų116.560%0.60367%0.671SS**  trans-108.1-179-151.6-108-164.6-164.600116K606K606-E609 WeakPolarHBondContact CE-OE1 3.44Å; K606-E609 WeakPolarHBondContact CG-OE1 3.46Å; K606-E609 IonicContact NZ-OE1 3.73Å
610P39.3Very low37.4Very low105 Ų105119.2 Ų119.268%0.68269%0.687SS**  trans-139.9-140.7-134.745.5-23.3000116.1
611S34.3Very low36.8Very low105 Ų105120.3 Ų120.373%0.73469%0.693SS**  trans93162.9160.485.40000118.7
612P37.6Very low36.3Very low110 Ų110124.7 Ų124.771%0.71471%0.705SS**  cis-139.4134.84.437.6-16.9000119.9
613V30.7Very low35.4Very low141 Ų141128.1 Ų128.186%0.85572%0.724SS**  trans45.3122.9131.8-170.70000123.8
614S37Very low34.6Very low111 Ų111128 Ų12878%0.77673%0.727SS**  trans-176.2170.314142.60000111.7
615S36.2Very low34.2Very low98 Ų98127.4 Ų127.469%0.68573%0.725SS**  -167.2160.6-61.551.20000111.7
616I33.4Very low33.8Very low164 Ų164130.2 Ų130.284%0.84173%0.734SS**  trans69.5134169.8-58.5168.2000115.4
617D34.2Very low33.6Very low136 Ų136129.2 Ų129.273%0.72774%0.735SS**  cis-161.5123.8-12.5166.232.6000109
618P32.2Very low33.2Very low121 Ų121131.1 Ų131.179%0.78674%0.737SS**  trans-114.3142-179.238.1-28000114.5
619S35.4Very low33.1Very low102 Ų102127.5 Ų127.571%0.71373%0.728SS**  trans-149.2143.517260.20000115.1
620M30.9Very low32.9Very low172 Ų172131.7 Ų131.785%0.84774%0.744SS**  trans69.2134.5167.3-59.4-160.6177.100117
621I29.5Very low32.4Very low131 Ų131135.9 Ų135.967%0.67275%0.746SS**  cis-154.1143.711.3-120.3159.4000110.4
622F28.8Very low32.1Very low177 Ų177142.5 Ų142.578%0.77676%0.755SS**  trans25.6111.5166-63.6-89000118.8
623N27.7Very low31.4Very low134 Ų134146.3 Ų146.372%0.71776%0.764SS**  cis74.6138.618.8-112.568000117.4
624D30Very low31.3Very low119 Ų119148.5 Ų148.564%0.63677%0.767SS**  trans79.7150.6157.4-48.5-33.7000121.1
625L31Very low30.8Very low134 Ų134149.8 Ų149.870%0.70277%0.77SS**  cis-163.7136.8-25.3-96.8168.1000104.4
626E30Very low30.6Very low174 Ų174149.5 Ų149.581%0.81376%0.764SS**  43.1125.988-55.3-159.3148.500118.2
627D35.9Very low31Very low105 Ų105150.5 Ų150.556%0.56177%0.765SS**  -172.6179.8114.8-167.523.5000110.9
628N32.7Very low32Very low145 Ų145145.7 Ų145.778%0.77574%0.742SS**  trans-108.2170.7-150.4-75.1-86.9000115.7
629G31.7Very low33.3Very low65 Ų65143.4 Ų143.467%0.6772%0.722SS**  trans147.2125.2135.900000119.4
630K31.4Very low35.2Very low216 Ų216143.4 Ų143.494%0.93971%0.713SS**  trans61.386.8147.6-57168.6-173.9164.80117.7
631R28.7Very low37.6Very low194 Ų194135.2 Ų135.273%0.73267%0.672SS**  trans-117.296.9154.1-143174.4-166.7176.25110.6Y532Y532-R631 PolarHBondContact O-NH2 2.98Å; Y532-R631 VanDerWaalsContact O-NH2 3.08Å
632R28Very low40.3Very low243 Ų243132 Ų13292%0.91766%0.661SS**  trans-73.6146.4166.8-87.5-176.4170.6171-3.1109.6M634R632-M634 PolarHBondContact O-N 3.27Å
633Q24.9Very low43.1Very low191 Ų191128.5 Ų128.589%0.89365%0.646SS**  trans-53.6122.7-167.7-63.6141.1-53.800114.1
634M26.8Very low46.1Very low187 Ų187124.3 Ų124.392%0.92163%0.626SS**  trans-147144.9138.6-102.1167.775.100107R632 V636R632-M634 PolarHBondContact O-N 3.27Å; M634-V636 PolarHBondContact O-N 2.76Å
635T28Very low48.9Very low137 Ų137126.3 Ų126.384%0.8463%0.632SS**  trans-56.3125.9-158.246.20000114.3
636V30.8Very low51.5Low93 Ų93125.4 Ų125.456%0.56463%0.627SS**  trans-62131.6147.5179.80000106.4M634 S638M634-V636 PolarHBondContact O-N 2.76Å; V636-S638 PolarHBondContact O-N 3.13Å
637E43.2Very low53.8Low185 Ų185118.5 Ų118.586%0.86460%0.6SS**  trans-66.786.2162.2-72.2-175.9153.200107.4M639E637-M639 PolarHBondContact O-N 3.49Å
638S53.8Low55.4Low35 Ų35114.5 Ų114.525%0.24558%0.578CS.*  trans-53.1133179.854.10000109.4V636 I640 A647V636-S638 PolarHBondContact O-N 3.13Å; S638-I640 WeakPolarHBondContact O-CG1 3.41Å; S638-I640 PolarHBondContact O-N 3.13Å; S638-A647 WeakPolarHBondContact OG-CB 3.37Å
639M59.6Low56.9Low72 Ų72113.4 Ų113.436%0.35557%0.573SS.*  trans-54.6111.6175.4-70.2-173.2-179.300108.8E637 I648 P653 I655 I660E637-M639 PolarHBondContact O-N 3.49Å; M639-I648 HydrophobicContact CB-CB 4.47Å; M639-I648 HydrophobicContact CB-CD1 4.28Å; M639-I648 WeakPolarHBondContact O-CB 3.23Å; M639-I648 VanDerWaalsContact O-CG1 3.26Å; M639-I648 WeakPolarHBondContact O-CG1 3.49Å; M639-I648 PolarHBondContact O-N 2.75Å; M639-P653 HydrophobicContact SD-CG 4.09Å; M639-I655 HydrophobicContact SD-CD1 4.46Å; M639-I660 HydrophobicContact CB-CD1 4.39Å; M639-I660 HydrophobicContact CB-CG2 4.34Å; M639-I660 HydrophobicContact CG-CD1 4.3Å; M639-I660 HydrophobicContact SD-CD1 4.12Å; M639-I660 HydrophobicContact SD-CG2 4.39Å
640I75.6Confident58.1Low103 Ų103119.7 Ų119.753%0.52859%0.585SS.*BIsolated β-bridgetrans-78.2124.3-175.7-61.4-175000107.5S638 S642 E645S638-I640 WeakPolarHBondContact O-CG1 3.41Å; S638-I640 PolarHBondContact O-N 3.13Å; I640-S642 PolarHBondContact O-N 2.88Å; I640-E645 HydrophobicContact CG2-CB 4.3Å
641C82.5Confident59.3Low0 Ų0111.1 Ų111.10%055%0.552CS.*  trans-69.5122.6174.9170.90000111K643 C644 E645 L646 I648 I660 H662 C665C641-K643 PolarHBondContact O-N 3.33Å; C641-K643 PolarHBondContact SG-N 2.84Å; C641-K643 VanDerWaalsContact SG-N 3.37Å; C641-C644 VanDerWaalsContact CB-SG 3.54Å; C641-C644 PolarHBondContact O-N 3.44Å; C641-C644 VanDerWaalsContact SG-SG 3.69Å; C641-E645 WeakPolarHBondContact O-CA 3.5Å; C641-E645 PolarHBondContact O-N 3.46Å; C641-L646 PolarHBondContact N-O 2.99Å; C641-I648 HydrophobicContact CB-CD1 4.04Å; C641-I648 HydrophobicContact CB-CG1 4.01Å; C641-I660 CarbonylContact C-O 3.49Å; C641-I660 VanDerWaalsContact CA-O 3.27Å; C641-I660 WeakPolarHBondContact CA-O 3.33Å; C641-H662 VanDerWaalsContact CB-CE1 3.47Å; C641-H662 WeakPolarHBondContact CB-CE1 3.23Å; C641-H662 WeakPolarHBondContact CB-ND1 3.25Å; C641-C665 WeakPolarHBondContact SG-CB 3.44Å
642S84.9Confident60.7Low63 Ų63109.3 Ų109.344%0.44155%0.545SS..THydrogen-bonded Turntrans-662.4179.3-48.10000115I640 I660I640-S642 PolarHBondContact O-N 2.88Å; S642-I660 PolarHBondContact N-O 2.76Å; S642-I660 PolarHBondContact OG-N 3.26Å; S642-I660 VanDerWaalsContact OG-N 3.11Å; S642-I660 PolarHBondContact OG-O 2.63Å
643K88.2Confident62.4Low103 Ų10399.4 Ų99.445%0.44851%0.512SS..THydrogen-bonded Turntrans-105.2-52.6167.5-174-164.8166.2-165.10112.7C641 Y661 C665 Q667C641-K643 PolarHBondContact O-N 3.33Å; C641-K643 PolarHBondContact SG-N 2.84Å; C641-K643 VanDerWaalsContact SG-N 3.37Å; K643-Y661 HydrophobicContact CB-CD1 3.97Å; K643-Y661 HydrophobicContact CB-CE1 4Å; K643-C665 HydrophobicContact CB-CB 4.17Å; K643-C665 HydrophobicContact CD-CB 4.15Å; K643-C665 VanDerWaalsContact CD-O 3.23Å; K643-C665 WeakPolarHBondContact CD-O 3.26Å; K643-Q667 VanDerWaalsContact NZ-CD 3.34Å
644C90.6Very high64.2Low46 Ų4691.4 Ų91.431%0.31148%0.475SS..THydrogen-bonded Turntrans-105.5-4.5-168.867.60000114.3C641 L646 H662 C665C641-C644 VanDerWaalsContact CB-SG 3.54Å; C641-C644 PolarHBondContact O-N 3.44Å; C641-C644 VanDerWaalsContact SG-SG 3.69Å; C644-L646 PolarHBondContact O-N 3.13Å; C644-H662 PolarHBondContact SG-CE1 3.3Å; C644-H662 PolarHBondContact SG-ND1 2.78Å; C644-C665 VanDerWaalsContact SG-SG 3.69Å
645E89.4Confident65.8Low161 Ų16184.2 Ų84.275%0.75244%0.44SS*.  trans58.810.5-178.6-60.2178.2-174.800114.6I640 C641I640-E645 HydrophobicContact CG2-CB 4.3Å; C641-E645 WeakPolarHBondContact O-CA 3.5Å; C641-E645 PolarHBondContact O-N 3.46Å
646L85.7Confident67.4Low115 Ų11579.6 Ų79.660%0.60241%0.41SS*.  trans-88.2154.8174-60.1179.7000112.3C641 C644 H662C641-L646 PolarHBondContact N-O 2.99Å; C644-L646 PolarHBondContact O-N 3.13Å; L646-H662 PolarHBondContact O-CE1 3.15Å
647A77Confident68.6Low30 Ų3080.7 Ų80.725%0.24841%0.413CS..BIsolated β-bridgetrans-59.3126.5172.200000113S638 N649 H662S638-A647 WeakPolarHBondContact OG-CB 3.37Å; A647-N649 WeakPolarHBondContact CB-ND2 3.15Å; A647-N649 WeakPolarHBondContact CB-OD1 3.24Å; A647-N649 PolarHBondContact O-N 2.77Å; A647-N649 VanDerWaalsContact O-N 3.1Å; A647-H662 PolarHBondContact O-NE2 2.81Å
648I70.2Confident69.8Low20 Ų2072.2 Ų72.210%0.10337%0.374CS..  trans-82.984.3171.3-56.7164.4000109.1M639 C641 S651 P653 I660 H662M639-I648 HydrophobicContact CB-CB 4.47Å; M639-I648 HydrophobicContact CB-CD1 4.28Å; M639-I648 WeakPolarHBondContact O-CB 3.23Å; M639-I648 VanDerWaalsContact O-CG1 3.26Å; M639-I648 WeakPolarHBondContact O-CG1 3.49Å; M639-I648 PolarHBondContact O-N 2.75Å; C641-I648 HydrophobicContact CB-CD1 4.04Å; C641-I648 HydrophobicContact CB-CG1 4.01Å; I648-S651 VanDerWaalsContact CG2-O 3.31Å; I648-S651 WeakPolarHBondContact CG2-O 2.95Å; I648-P653 HydrophobicContact CD1-CB 4.03Å; I648-P653 HydrophobicContact CG2-CB 4.13Å; I648-I660 HydrophobicContact CD1-CB 4.47Å; I648-I660 HydrophobicContact CD1-CG2 3.56Å; I648-H662 WeakPolarHBondContact CA-NE2 3.43Å
649N63.1Low70.7Confident123 Ų12371.7 Ų71.766%0.65837%0.374SS*.  trans-103.2-11.6-171.9-71.3-15.5000115.1A647A647-N649 WeakPolarHBondContact CB-ND2 3.15Å; A647-N649 WeakPolarHBondContact CB-OD1 3.24Å; A647-N649 PolarHBondContact O-N 2.77Å; A647-N649 VanDerWaalsContact O-N 3.1Å
650Q58Low71.5Confident196 Ų19670.3 Ų70.392%0.91637%0.368SS*.SBendtrans-138.9-2.7-165.8-69.5-179.8-18.100115.1
651S57.1Low71.8Confident36 Ų3665.8 Ų65.825%0.25234%0.344SS..SBendtrans-138.8151.4-179.758.60000111.2I648 P653I648-S651 VanDerWaalsContact CG2-O 3.31Å; I648-S651 WeakPolarHBondContact CG2-O 2.95Å; S651-P653 WeakPolarHBondContact O-CD 3.49Å
652R56.7Low71.7Confident157 Ų15767 Ų6759%0.59235%0.35SS*.PPolyproline II helixtrans-61.4121.3173.3179.5177.5173.6173.3-0.6108.4T512T512-R652 PolarHBondContact OG1-NH2 2.79Å
653P65.1Low71.5Confident35 Ų3572.3 Ų72.323%0.22736%0.36CS..PPolyproline II helixtrans-66.4142.8-179.926-33.9000111.2M639 I648 S651 I655 I660 Y661M639-P653 HydrophobicContact SD-CG 4.09Å; I648-P653 HydrophobicContact CD1-CB 4.03Å; I648-P653 HydrophobicContact CG2-CB 4.13Å; S651-P653 WeakPolarHBondContact O-CD 3.49Å; P653-I655 HydrophobicContact CB-CD1 4.48Å; P653-I655 HydrophobicContact CB-CG1 4.11Å; P653-I655 HydrophobicContact CG-CD1 4.04Å; P653-I655 HydrophobicContact CG-CG1 4.22Å; P653-I660 HydrophobicContact CB-CG2 3.67Å; P653-Y661 WeakPolarHBondContact CA-O 3.32Å
654I61.7Low71.5Confident22 Ų2272.3 Ų72.311%0.11336%0.362CS..EExtended strand (participates in β ladder)trans-81.6118.3160.3-68.5168.4000106.4L656 I660 Y661 R663 F666 P679I654-L656 HydrophobicContact CG2-CD1 3.48Å; I654-L656 VanDerWaalsContact CG2-CD1 3.48Å; I654-L656 HydrophobicContact CG2-CG 3.76Å; I654-I660 CarbonylContact O-C 3.58Å; I654-I660 WeakPolarHBondContact O-CA 3.48Å; I654-Y661 PolarHBondContact N-O 2.85Å; I654-Y661 PolarHBondContact O-N 2.91Å; I654-R663 HydrophobicContact CD1-CB 4.44Å; I654-R663 HydrophobicContact CD1-CG 4.31Å; I654-F666 HydrophobicContact CD1-CB 3.45Å; I654-F666 VanDerWaalsContact CD1-CB 3.45Å; I654-F666 HydrophobicContact CD1-CD1 4.03Å; I654-F666 HydrophobicContact CD1-CG 3.92Å; I654-F666 HydrophobicContact CG2-CB 4.4Å; I654-F666 HydrophobicContact CG2-CD1 4.35Å; I654-F666 HydrophobicContact CG2-CD2 4.12Å; I654-F666 HydrophobicContact CG2-CG 4.02Å; I654-P679 HydrophobicContact CD1-CG 3.88Å; I654-P679 HydrophobicContact CG1-CG 4.11Å; I654-P679 HydrophobicContact CG2-CB 4.41Å; I654-P679 HydrophobicContact CG2-CG 4.23Å
655I61.6Low71.4Confident36 Ų3671.1 Ų71.119%0.18535%0.353CS..EExtended strand (participates in β ladder)trans-115.8120.3-179.6-61.6167.1000107.7M639 P653 I660M639-I655 HydrophobicContact SD-CD1 4.46Å; P653-I655 HydrophobicContact CB-CD1 4.48Å; P653-I655 HydrophobicContact CB-CG1 4.11Å; P653-I655 HydrophobicContact CG-CD1 4.04Å; P653-I655 HydrophobicContact CG-CG1 4.22Å; I655-I660 HydrophobicContact CG1-CG1 4.35Å; I655-I660 HydrophobicContact CG1-CG2 3.91Å
656L60.4Low71.3Confident40 Ų4063.4 Ų63.421%0.20932%0.317CS..EExtended strand (participates in β ladder)trans-143.7168.1-173.6-65.5171.4000110.5I654 C658 G659 F666 Y682I654-L656 HydrophobicContact CG2-CD1 3.48Å; I654-L656 VanDerWaalsContact CG2-CD1 3.48Å; I654-L656 HydrophobicContact CG2-CG 3.76Å; L656-C658 PolarHBondContact O-N 3.07Å; L656-G659 PolarHBondContact N-O 3.07Å; L656-G659 PolarHBondContact O-N 2.69Å; L656-G659 VanDerWaalsContact O-O 3.09Å; L656-F666 HydrophobicContact CD1-CD2 4.02Å; L656-F666 HydrophobicContact CD1-CE1 4.04Å; L656-F666 HydrophobicContact CD1-CE2 3.27Å; L656-F666 HydrophobicContact CD1-CZ 3.28Å; L656-Y682 HydrophobicContact CD1-CD1 4.25Å; L656-Y682 HydrophobicContact CD1-CE1 3.79Å; L656-Y682 HydrophobicContact CD1-CE2 4.19Å; L656-Y682 HydrophobicContact CD2-CE1 3.85Å; L656-Y682 HydrophobicContact CG-CE1 4.35Å
657D56.9Low71.6Confident117 Ų11759.3 Ų59.363%0.62630%0.295SS*.THydrogen-bonded Turntrans-55.9-23.2177.9-48.4-16.2000113.1I684D657-I684 HydrophobicContact CB-CD1 3.72Å
658C68.1Low72.1Confident7 Ų758.3 Ų58.35%0.04729%0.286CS..THydrogen-bonded Turntrans-96.818.3177.761.10000114.3L656 Y661 I684 D687L656-C658 PolarHBondContact O-N 3.07Å; C658-Y661 WeakPolarHBondContact O-CE2 3.46Å; C658-Y661 PolarHBondContact O-OH 2.97Å; C658-I684 HydrophobicContact CB-CD1 4.01Å; C658-I684 HydrophobicContact CB-CG1 4Å; C658-I684 HydrophobicContact CB-CG2 4.14Å; C658-D687 WeakPolarHBondContact CB-O 3.49Å
659G73.4Confident73.1Confident23 Ų2359.9 Ų59.924%0.23730%0.299CS..EExtended strand (participates in β ladder)trans110.8-166.4174.900000114.9L656L656-G659 PolarHBondContact N-O 3.07Å; L656-G659 PolarHBondContact O-N 2.69Å; L656-G659 VanDerWaalsContact O-O 3.09Å
660I76Confident74.4Confident44 Ų4457.4 Ų57.423%0.22628%0.283CS..EExtended strand (participates in β ladder)trans-114.8137.4-175-48.6-180000109.1M639 C641 S642 I648 P653 I654 I655M639-I660 HydrophobicContact CB-CD1 4.39Å; M639-I660 HydrophobicContact CB-CG2 4.34Å; M639-I660 HydrophobicContact CG-CD1 4.3Å; M639-I660 HydrophobicContact SD-CD1 4.12Å; M639-I660 HydrophobicContact SD-CG2 4.39Å; C641-I660 CarbonylContact C-O 3.49Å; C641-I660 VanDerWaalsContact CA-O 3.27Å; C641-I660 WeakPolarHBondContact CA-O 3.33Å; S642-I660 PolarHBondContact N-O 2.76Å; S642-I660 PolarHBondContact OG-N 3.26Å; S642-I660 VanDerWaalsContact OG-N 3.11Å; S642-I660 PolarHBondContact OG-O 2.63Å; I648-I660 HydrophobicContact CD1-CB 4.47Å; I648-I660 HydrophobicContact CD1-CG2 3.56Å; P653-I660 HydrophobicContact CB-CG2 3.67Å; I654-I660 CarbonylContact O-C 3.58Å; I654-I660 WeakPolarHBondContact O-CA 3.48Å; I655-I660 HydrophobicContact CG1-CG1 4.35Å; I655-I660 HydrophobicContact CG1-CG2 3.91Å
661Y80.6Confident75.8Confident8 Ų850.6 Ų50.63%0.03126%0.257CS..EExtended strand (participates in β ladder)trans-137144-175.2-59.1-96.1000112.1K643 P653 I654 C658 F666 P689K643-Y661 HydrophobicContact CB-CD1 3.97Å; K643-Y661 HydrophobicContact CB-CE1 4Å; P653-Y661 WeakPolarHBondContact CA-O 3.32Å; I654-Y661 PolarHBondContact N-O 2.85Å; I654-Y661 PolarHBondContact O-N 2.91Å; C658-Y661 WeakPolarHBondContact O-CE2 3.46Å; C658-Y661 PolarHBondContact O-OH 2.97Å; Y661-F666 HydrophobicContact CD1-CD2 4.4Å; Y661-F666 AromaticContact CD2-CD2 3.77Å; Y661-F666 HydrophobicContact CD2-CD2 3.77Å; Y661-F666 HydrophobicContact CD2-CE2 4.41Å; Y661-F666 HydrophobicContact CE2-CD2 4.22Å; Y661-F666 HydrophobicContact CG-CB 4.27Å; Y661-F666 AromaticContact CG-CD2 3.9Å; Y661-F666 HydrophobicContact CG-CD2 3.9Å; Y661-P689 HydrophobicContact CE1-CG 4.18Å; Y661-P689 HydrophobicContact CE2-CG 4.41Å; Y661-P689 WeakPolarHBondContact OH-CD 3.12Å
662H82Confident76.7Confident26 Ų2657.6 Ų57.612%0.1228%0.283CS..  trans-58.1152.4155.6-5483.6000108.4C641 C644 L646 A647 I648 E664 C665 F666C641-H662 VanDerWaalsContact CB-CE1 3.47Å; C641-H662 WeakPolarHBondContact CB-CE1 3.23Å; C641-H662 WeakPolarHBondContact CB-ND1 3.25Å; C644-H662 PolarHBondContact SG-CE1 3.3Å; C644-H662 PolarHBondContact SG-ND1 2.78Å; L646-H662 PolarHBondContact O-CE1 3.15Å; A647-H662 PolarHBondContact O-NE2 2.81Å; I648-H662 WeakPolarHBondContact CA-NE2 3.43Å; H662-E664 PolarHBondContact O-N 3.18Å; H662-C665 HydrophobicContact CB-CB 3.96Å; H662-C665 PolarHBondContact O-N 3.48Å; H662-F666 PolarHBondContact O-N 3.24Å; H662-F666 VanDerWaalsContact O-N 3.17Å
663R80.3Confident77.9Confident174 Ų17453.8 Ų53.866%0.65727%0.274SS*.G310 helixtrans-55.7-38.2178.8-171.4-175.1-171.2-1644.8111.9I654 C665 P676I654-R663 HydrophobicContact CD1-CB 4.44Å; I654-R663 HydrophobicContact CD1-CG 4.31Å; R663-C665 VanDerWaalsContact C-N 3.33Å; R663-P676 WeakPolarHBondContact O-CB 3.3Å
664E87.6Confident78.7Confident103 Ų10359 Ų5948%0.48130%0.296SS..G310 helixtrans-73-27179.5-56.465.4-138.200111.8H662 Q667H662-E664 PolarHBondContact O-N 3.18Å; E664-Q667 WeakPolarHBondContact O-CG 3.28Å; E664-Q667 PolarHBondContact O-NE2 3.25Å
665C88.9Confident79.6Confident20 Ų2061.5 Ų61.514%0.13531%0.312CS..G310 helixtrans-93-8.7-175.4-75.10000114.3C641 K643 C644 H662 R663 Q667C641-C665 WeakPolarHBondContact SG-CB 3.44Å; K643-C665 HydrophobicContact CB-CB 4.17Å; K643-C665 HydrophobicContact CD-CB 4.15Å; K643-C665 VanDerWaalsContact CD-O 3.23Å; K643-C665 WeakPolarHBondContact CD-O 3.26Å; C644-C665 VanDerWaalsContact SG-SG 3.69Å; H662-C665 HydrophobicContact CB-CB 3.96Å; H662-C665 PolarHBondContact O-N 3.48Å; R663-C665 VanDerWaalsContact C-N 3.33Å; C665-Q667 PolarHBondContact O-N 3.06Å
666F88Confident80.5Confident0 Ų062.7 Ų62.70%032%0.322CS..  trans-77.874174.3-173.3-113.8000111.1I654 L656 Y661 H662 M677 P679 Y682 P689I654-F666 HydrophobicContact CD1-CB 3.45Å; I654-F666 VanDerWaalsContact CD1-CB 3.45Å; I654-F666 HydrophobicContact CD1-CD1 4.03Å; I654-F666 HydrophobicContact CD1-CG 3.92Å; I654-F666 HydrophobicContact CG2-CB 4.4Å; I654-F666 HydrophobicContact CG2-CD1 4.35Å; I654-F666 HydrophobicContact CG2-CD2 4.12Å; I654-F666 HydrophobicContact CG2-CG 4.02Å; L656-F666 HydrophobicContact CD1-CD2 4.02Å; L656-F666 HydrophobicContact CD1-CE1 4.04Å; L656-F666 HydrophobicContact CD1-CE2 3.27Å; L656-F666 HydrophobicContact CD1-CZ 3.28Å; Y661-F666 HydrophobicContact CD1-CD2 4.4Å; Y661-F666 AromaticContact CD2-CD2 3.77Å; Y661-F666 HydrophobicContact CD2-CD2 3.77Å; Y661-F666 HydrophobicContact CD2-CE2 4.41Å; Y661-F666 HydrophobicContact CE2-CD2 4.22Å; Y661-F666 HydrophobicContact CG-CB 4.27Å; Y661-F666 AromaticContact CG-CD2 3.9Å; Y661-F666 HydrophobicContact CG-CD2 3.9Å; H662-F666 PolarHBondContact O-N 3.24Å; H662-F666 VanDerWaalsContact O-N 3.17Å; F666-M677 HydrophobicContact CD1-CB 3.88Å; F666-M677 HydrophobicContact CD1-CE 4.43Å; F666-M677 WeakPolarHBondContact CD1-O 3.47Å; F666-M677 HydrophobicContact CE1-CB 3.75Å; F666-M677 HydrophobicContact CE1-CE 4.05Å; F666-M677 HydrophobicContact CE2-CE 4.23Å; F666-M677 HydrophobicContact CZ-CE 3.94Å; F666-M677 PolarHBondContact O-N 3.06Å; F666-P679 HydrophobicContact CD1-CG 4.41Å; F666-P679 HydrophobicContact CE1-CG 4.49Å; F666-Y682 HydrophobicContact CE1-CG 4.38Å; F666-Y682 HydrophobicContact CE2-CD2 4.46Å; F666-Y682 AromaticContact CZ-CD1 3.94Å; F666-Y682 HydrophobicContact CZ-CD1 3.94Å; F666-Y682 AromaticContact CZ-CD2 3.91Å; F666-Y682 HydrophobicContact CZ-CD2 3.91Å; F666-Y682 AromaticContact CZ-CG 3.61Å; F666-Y682 HydrophobicContact CZ-CG 3.61Å; F666-P689 HydrophobicContact CD2-CB 4.28Å; F666-P689 HydrophobicContact CD2-CG 4.15Å; F666-P689 HydrophobicContact CE2-CB 3.47Å; F666-P689 VanDerWaalsContact CE2-CB 3.47Å; F666-P689 HydrophobicContact CE2-CG 3.8Å; F666-P689 HydrophobicContact CZ-CB 4.02Å
667Q90.4Very high81.6Confident28 Ų2861.7 Ų61.713%0.13132%0.317CS..  trans-116.2167.2-175.1-63175.3400110.9K643 E664 C665 S669 E674 M677K643-Q667 VanDerWaalsContact NZ-CD 3.34Å; E664-Q667 WeakPolarHBondContact O-CG 3.28Å; E664-Q667 PolarHBondContact O-NE2 3.25Å; C665-Q667 PolarHBondContact O-N 3.06Å; Q667-S669 PolarHBondContact O-N 2.73Å; Q667-E674 PolarHBondContact NE2-O 3.22Å; Q667-M677 VanDerWaalsContact O-CE 3.29Å; Q667-M677 WeakPolarHBondContact O-CE 3.37Å
668C88.9Confident82.2Confident9 Ų960 Ų606%0.06131%0.307CS..  trans-73123.3178.7-178.70000111.6E670 C671 M677 C691C668-E670 PolarHBondContact O-N 2.75Å; C668-E670 PolarHBondContact SG-N 2.64Å; C668-E670 VanDerWaalsContact SG-N 3.41Å; C668-C671 WeakPolarHBondContact CB-SG 3.23Å; C668-M677 HydrophobicContact CB-SD 3.74Å; C668-C691 HydrophobicContact CB-CB 3.9Å; C668-C691 PolarHBondContact SG-N 2.81Å; C668-C691 VanDerWaalsContact SG-SG 3.68Å
669S90.5Very high82Confident54 Ų5462.3 Ų62.338%0.37832%0.323SS..THydrogen-bonded Turntrans-68.92.4176.7580000115.9Q667 K688 P689Q667-S669 PolarHBondContact O-N 2.73Å; S669-K688 WeakPolarHBondContact OG-CB 3.44Å; S669-P689 WeakPolarHBondContact CB-O 3.25Å; S669-P689 PolarHBondContact N-O 2.85Å; S669-P689 PolarHBondContact OG-O 2.93Å
670E89.3Confident80.9Confident70 Ų7064.6 Ų64.633%0.32734%0.335SS..THydrogen-bonded Turntrans-128.2-30.8-172.9-69-171.6155.700116.2C668 R685 V690 C694C668-E670 PolarHBondContact O-N 2.75Å; C668-E670 PolarHBondContact SG-N 2.64Å; C668-E670 VanDerWaalsContact SG-N 3.41Å; E670-R685 IonicContact OE1-CZ 3.83Å; E670-R685 IonicContact OE1-NH1 2.67Å; E670-R685 PolarHBondContact OE1-NH1 3.4Å; E670-R685 IonicContact OE2-CZ 3.88Å; E670-R685 IonicContact OE2-NH1 2.67Å; E670-R685 PolarHBondContact OE2-NH1 2.75Å; E670-V690 HydrophobicContact CG-CG1 4.35Å; E670-V690 HydrophobicContact CG-CG2 4.21Å; E670-V690 WeakPolarHBondContact OE2-CG1 3.17Å; E670-C694 HydrophobicContact CB-CB 3.99Å; E670-C694 WeakPolarHBondContact OE2-CB 3.2Å
671C87.6Confident80.2Confident53 Ų5365.2 Ų65.236%0.35834%0.339SS..THydrogen-bonded Turntrans-97.7-5.5178.751.10000115.2C668 D673 C694C668-C671 WeakPolarHBondContact CB-SG 3.23Å; C671-D673 HydrophobicContact CB-CB 4.48Å; C671-D673 PolarHBondContact O-N 2.8Å; C671-D673 VanDerWaalsContact O-N 3.14Å; C671-D673 WeakPolarHBondContact SG-CB 3.42Å; C671-C694 WeakPolarHBondContact CB-SG 3.11Å
672F77.6Confident79.9Confident183 Ų18365.9 Ų65.980%0.80334%0.341SS*.  trans55.423.2-171.2-48.7-86.4000113.4E674F672-E674 PolarHBondContact O-N 3.09Å
673D80.4Confident79.6Confident77 Ų7768.4 Ų68.441%0.41235%0.35SS..  trans-73.6111.3170.9-174.5-22.1000108.2C671 T675C671-D673 HydrophobicContact CB-CB 4.48Å; C671-D673 PolarHBondContact O-N 2.8Å; C671-D673 VanDerWaalsContact O-N 3.14Å; C671-D673 WeakPolarHBondContact SG-CB 3.42Å; D673-T675 PolarHBondContact O-N 2.7Å; D673-T675 WeakPolarHBondContact OD1-CB 3.42Å; D673-T675 WeakPolarHBondContact OD1-CG2 3.48Å; D673-T675 PolarHBondContact OD1-N 3.23Å; D673-T675 PolarHBondContact OD1-OG1 3.42Å
674E82.1Confident79.4Confident146 Ų14663.3 Ų63.368%0.68234%0.335SS*.  trans-78.80.8-177.1-58.7-161.5139.400113.5Q667 F672 P676Q667-E674 PolarHBondContact NE2-O 3.22Å; F672-E674 PolarHBondContact O-N 3.09Å; E674-P676 WeakPolarHBondContact O-CD 3.33Å
675T82Confident79Confident73 Ų7359.9 Ų59.945%0.44832%0.318SS..SBendtrans-69.2129.8170.262.60000110.5D673 M677D673-T675 PolarHBondContact O-N 2.7Å; D673-T675 WeakPolarHBondContact OD1-CB 3.42Å; D673-T675 WeakPolarHBondContact OD1-CG2 3.48Å; D673-T675 PolarHBondContact OD1-N 3.23Å; D673-T675 PolarHBondContact OD1-OG1 3.42Å; T675-M677 PolarHBondContact O-N 2.73Å
676P80.5Confident78.6Confident61 Ų6165.5 Ų65.540%0.39635%0.346SS..PPolyproline II helixtrans-55.5131.4171-29.738.4000111.4R663 E674R663-P676 WeakPolarHBondContact O-CB 3.3Å; E674-P676 WeakPolarHBondContact O-CD 3.33Å
677M82.2Confident78.1Confident20 Ų2071.9 Ų71.910%0.09938%0.381CS..PPolyproline II helixtrans-74.5155.7173.1-63.7-172.3-58.900110.2F666 Q667 C668 T675 P679 P689 C691F666-M677 HydrophobicContact CD1-CB 3.88Å; F666-M677 HydrophobicContact CD1-CE 4.43Å; F666-M677 WeakPolarHBondContact CD1-O 3.47Å; F666-M677 HydrophobicContact CE1-CB 3.75Å; F666-M677 HydrophobicContact CE1-CE 4.05Å; F666-M677 HydrophobicContact CE2-CE 4.23Å; F666-M677 HydrophobicContact CZ-CE 3.94Å; F666-M677 PolarHBondContact O-N 3.06Å; Q667-M677 VanDerWaalsContact O-CE 3.29Å; Q667-M677 WeakPolarHBondContact O-CE 3.37Å; C668-M677 HydrophobicContact CB-SD 3.74Å; T675-M677 PolarHBondContact O-N 2.73Å; M677-P679 WeakPolarHBondContact O-CD 3.42Å; M677-P689 HydrophobicContact CE-CB 3.7Å; M677-P689 HydrophobicContact CE-CG 4.25Å; M677-C691 HydrophobicContact CG-CB 4.42Å; M677-C691 VanDerWaalsContact SD-CA 3.52Å; M677-C691 HydrophobicContact SD-CB 3.55Å; M677-C691 VanDerWaalsContact SD-CB 3.55Å; M677-C691 PolarHBondContact SD-N 2.87Å; M677-C691 VanDerWaalsContact SD-N 3.42Å
678D69.4Low77.8Confident80 Ų8076.5 Ų76.543%0.42840%0.401SS..PPolyproline II helixtrans-74.8124.2170.1-168.6-48.4000109.3S680 L681D678-S680 VanDerWaalsContact CG-OG 3.28Å; D678-S680 PolarHBondContact O-N 3.28Å; D678-S680 VanDerWaalsContact O-N 3.08Å; D678-S680 VanDerWaalsContact OD1-CB 3.26Å; D678-S680 WeakPolarHBondContact OD1-CB 3.31Å; D678-S680 PolarHBondContact OD1-N 2.81Å; D678-S680 PolarHBondContact OD1-OG 2.79Å; D678-L681 HydrophobicContact CB-CB 4.19Å; D678-L681 PolarHBondContact O-N 3.03Å
679P63.6Low77.4Confident56 Ų5676.3 Ų76.336%0.36440%0.399SS..THydrogen-bonded Turntrans-57.7-18.9176.4-26.236.6000114.5I654 F666 M677 Y682I654-P679 HydrophobicContact CD1-CG 3.88Å; I654-P679 HydrophobicContact CG1-CG 4.11Å; I654-P679 HydrophobicContact CG2-CB 4.41Å; I654-P679 HydrophobicContact CG2-CG 4.23Å; F666-P679 HydrophobicContact CD1-CG 4.41Å; F666-P679 HydrophobicContact CE1-CG 4.49Å; M677-P679 WeakPolarHBondContact O-CD 3.42Å; P679-Y682 WeakPolarHBondContact O-CD1 3.29Å; P679-Y682 VanDerWaalsContact O-CE1 3.24Å; P679-Y682 WeakPolarHBondContact O-CE1 3.46Å
680S51.7Low77Confident72 Ų7273.7 Ų73.750%0.50338%0.381SS..THydrogen-bonded Turntrans-83.5-14.6174.374.60000114.2D678D678-S680 VanDerWaalsContact CG-OG 3.28Å; D678-S680 PolarHBondContact O-N 3.28Å; D678-S680 VanDerWaalsContact O-N 3.08Å; D678-S680 VanDerWaalsContact OD1-CB 3.26Å; D678-S680 WeakPolarHBondContact OD1-CB 3.31Å; D678-S680 PolarHBondContact OD1-N 2.81Å; D678-S680 PolarHBondContact OD1-OG 2.79Å
681L61.4Low76.5Confident57 Ų5771.6 Ų71.630%0.29837%0.374SS..SBendtrans-133.953.4-167.6-158.876.7000113.9E291 D678E291-L681 HydrophobicContact CG-CD2 3.95Å; D678-L681 HydrophobicContact CB-CB 4.19Å; D678-L681 PolarHBondContact O-N 3.03Å
682Y73.5Confident75.9Confident22 Ų2271.5 Ų71.59%0.08637%0.367CS..EExtended strand (participates in β ladder)trans-124.8169.1175.878.3-74.7000112.6L656 F666 P679 I684 P689L656-Y682 HydrophobicContact CD1-CD1 4.25Å; L656-Y682 HydrophobicContact CD1-CE1 3.79Å; L656-Y682 HydrophobicContact CD1-CE2 4.19Å; L656-Y682 HydrophobicContact CD2-CE1 3.85Å; L656-Y682 HydrophobicContact CG-CE1 4.35Å; F666-Y682 HydrophobicContact CE1-CG 4.38Å; F666-Y682 HydrophobicContact CE2-CD2 4.46Å; F666-Y682 AromaticContact CZ-CD1 3.94Å; F666-Y682 HydrophobicContact CZ-CD1 3.94Å; F666-Y682 AromaticContact CZ-CD2 3.91Å; F666-Y682 HydrophobicContact CZ-CD2 3.91Å; F666-Y682 AromaticContact CZ-CG 3.61Å; F666-Y682 HydrophobicContact CZ-CG 3.61Å; P679-Y682 WeakPolarHBondContact O-CD1 3.29Å; P679-Y682 VanDerWaalsContact O-CE1 3.24Å; P679-Y682 WeakPolarHBondContact O-CE1 3.46Å; Y682-I684 HydrophobicContact CD2-CG1 4.14Å; Y682-I684 HydrophobicContact CE2-CD1 3.91Å; Y682-I684 HydrophobicContact CE2-CG1 3.54Å; Y682-P689 HydrophobicContact CD2-CB 4.12Å
683Y76.2Confident75.8Confident79 Ų7965.2 Ų65.231%0.3134%0.342SS..EExtended strand (participates in β ladder)trans-126.8158.7175.1-64.7-95.2000109.4P689 V690 F692 D695Y683-P689 CarbonylContact O-C 3.57Å; Y683-P689 WeakPolarHBondContact O-CA 3.12Å; Y683-V690 PolarHBondContact N-O 2.84Å; Y683-V690 PolarHBondContact O-N 2.98Å; Y683-F692 HydrophobicContact CE2-CB 3.91Å; Y683-F692 AromaticContact CE2-CD2 3.81Å; Y683-F692 HydrophobicContact CE2-CD2 3.81Å; Y683-F692 HydrophobicContact CE2-CG 4.34Å; Y683-D695 HydrophobicContact CD1-CB 4.14Å; Y683-D695 WeakPolarHBondContact CD1-OD2 3.46Å; Y683-D695 HydrophobicContact CD2-CB 3.83Å; Y683-D695 HydrophobicContact CG-CB 3.61Å
684I74.8Confident75.8Confident66 Ų6662.3 Ų62.334%0.33833%0.327SS..EExtended strand (participates in β ladder)trans-115.3130.4178.2-56.7174.9000108.8D657 C658 Y682 K688D657-I684 HydrophobicContact CB-CD1 3.72Å; C658-I684 HydrophobicContact CB-CD1 4.01Å; C658-I684 HydrophobicContact CB-CG1 4Å; C658-I684 HydrophobicContact CB-CG2 4.14Å; Y682-I684 HydrophobicContact CD2-CG1 4.14Å; Y682-I684 HydrophobicContact CE2-CD1 3.91Å; Y682-I684 HydrophobicContact CE2-CG1 3.54Å; I684-K688 WeakPolarHBondContact CA-O 3.49Å
685R79.4Confident75.6Confident31 Ų3156.5 Ų56.512%0.11730%0.301CS..EExtended strand (participates in β ladder)trans-143133.5169.4-161.8174.4-49.2104.625.6109.6E670 D687 K688 V690 D695 H698E670-R685 IonicContact OE1-CZ 3.83Å; E670-R685 IonicContact OE1-NH1 2.67Å; E670-R685 PolarHBondContact OE1-NH1 3.4Å; E670-R685 IonicContact OE2-CZ 3.88Å; E670-R685 IonicContact OE2-NH1 2.67Å; E670-R685 PolarHBondContact OE2-NH1 2.75Å; R685-D687 PolarHBondContact O-N 3.42Å; R685-K688 PolarHBondContact N-O 2.83Å; R685-K688 PolarHBondContact O-N 3.13Å; R685-V690 HydrophobicContact CB-CG2 4Å; R685-D695 IonicContact CZ-OD1 3.85Å; R685-D695 IonicContact NH2-OD1 3.26Å; R685-D695 PolarHBondContact NH2-OD1 3.44Å; R685-H698 VanDerWaalsContact CD-CD2 3.5Å; R685-H698 WeakPolarHBondContact CD-CD2 3.44Å; R685-H698 VanDerWaalsContact CZ-CB 3.49Å; R685-H698 VanDerWaalsContact NH1-CB 3.34Å
686N80.6Confident74.8Confident138 Ų13853.8 Ų53.874%0.73828%0.284SS*.THydrogen-bonded Turntrans48.744.9-175.9-50.8-23.8000111.1K688N686-K688 PolarHBondContact O-N 3.38Å
687D77.7Confident74.2Confident135 Ų13554 Ų5472%0.72228%0.282SS*.THydrogen-bonded Turntrans56.715.7-178.6-48.2-41.6000116.3C658 R685C658-D687 WeakPolarHBondContact CB-O 3.49Å; R685-D687 PolarHBondContact O-N 3.42Å
688K84.1Confident73.6Confident125 Ų12556.6 Ų56.654%0.54329%0.294SS..EExtended strand (participates in β ladder)trans-114.1151.4176.7-66.3-178.7-179.9-1730112S669 I684 R685 N686S669-K688 WeakPolarHBondContact OG-CB 3.44Å; I684-K688 WeakPolarHBondContact CA-O 3.49Å; R685-K688 PolarHBondContact N-O 2.83Å; R685-K688 PolarHBondContact O-N 3.13Å; N686-K688 PolarHBondContact O-N 3.38Å
689P80.6Confident73.2Confident4 Ų455.5 Ų55.53%0.02629%0.287CS..EExtended strand (participates in β ladder)trans-79.2139.1179.832.5-36.3000111.8Y661 F666 S669 M677 Y682 Y683Y661-P689 HydrophobicContact CE1-CG 4.18Å; Y661-P689 HydrophobicContact CE2-CG 4.41Å; Y661-P689 WeakPolarHBondContact OH-CD 3.12Å; F666-P689 HydrophobicContact CD2-CB 4.28Å; F666-P689 HydrophobicContact CD2-CG 4.15Å; F666-P689 HydrophobicContact CE2-CB 3.47Å; F666-P689 VanDerWaalsContact CE2-CB 3.47Å; F666-P689 HydrophobicContact CE2-CG 3.8Å; F666-P689 HydrophobicContact CZ-CB 4.02Å; S669-P689 WeakPolarHBondContact CB-O 3.25Å; S669-P689 PolarHBondContact N-O 2.85Å; S669-P689 PolarHBondContact OG-O 2.93Å; M677-P689 HydrophobicContact CE-CB 3.7Å; M677-P689 HydrophobicContact CE-CG 4.25Å; Y682-P689 HydrophobicContact CD2-CB 4.12Å; Y683-P689 CarbonylContact O-C 3.57Å; Y683-P689 WeakPolarHBondContact O-CA 3.12Å
690V82.9Confident72.6Confident0 Ų053.5 Ų53.50%027%0.274CS..EExtended strand (participates in β ladder)trans-132.9135.5-175.3-175.40000109E670 Y683 R685 C694 D695E670-V690 HydrophobicContact CG-CG1 4.35Å; E670-V690 HydrophobicContact CG-CG2 4.21Å; E670-V690 WeakPolarHBondContact OE2-CG1 3.17Å; Y683-V690 PolarHBondContact N-O 2.84Å; Y683-V690 PolarHBondContact O-N 2.98Å; R685-V690 HydrophobicContact CB-CG2 4Å; V690-C694 HydrophobicContact CG1-CB 3.38Å; V690-D695 HydrophobicContact CG1-CB 4.35Å
691C79.1Confident72.8Confident26 Ų2655.7 Ų55.718%0.17628%0.28CS..EExtended strand (participates in β ladder)trans-70.5158.2177.372.30000111.1C668 M677 D693 C694 D695C668-C691 HydrophobicContact CB-CB 3.9Å; C668-C691 PolarHBondContact SG-N 2.81Å; C668-C691 VanDerWaalsContact SG-SG 3.68Å; M677-C691 HydrophobicContact CG-CB 4.42Å; M677-C691 VanDerWaalsContact SD-CA 3.52Å; M677-C691 HydrophobicContact SD-CB 3.55Å; M677-C691 VanDerWaalsContact SD-CB 3.55Å; M677-C691 PolarHBondContact SD-N 2.87Å; M677-C691 VanDerWaalsContact SD-N 3.42Å; C691-D693 PolarHBondContact O-N 3.12Å; C691-D693 VanDerWaalsContact O-N 3.13Å; C691-C694 PolarHBondContact O-N 3.35Å; C691-C694 VanDerWaalsContact O-N 3.13Å; C691-C694 PolarHBondContact SG-N 2.87Å; C691-D695 PolarHBondContact O-N 2.84Å
692F74.5Confident72.3Confident50 Ų5057.6 Ų57.622%0.21929%0.287CS..Hα-helixtrans-48.7-41.3174.6174.9-91.9000112.9Q290 Y683 D695 V696Q290-F692 HydrophobicContact CB-CD1 4.32Å; Q290-F692 HydrophobicContact CB-CE1 4.33Å; Q290-F692 HydrophobicContact CG-CD1 3.57Å; Q290-F692 HydrophobicContact CG-CE1 3.64Å; Q290-F692 HydrophobicContact CG-CG 4.42Å; Y683-F692 HydrophobicContact CE2-CB 3.91Å; Y683-F692 AromaticContact CE2-CD2 3.81Å; Y683-F692 HydrophobicContact CE2-CD2 3.81Å; Y683-F692 HydrophobicContact CE2-CG 4.34Å; F692-D695 PolarHBondContact O-N 2.89Å; F692-V696 HydrophobicContact CD1-CG2 4.17Å; F692-V696 HydrophobicContact CD2-CG2 4.2Å; F692-V696 HydrophobicContact CE1-CG2 3.8Å; F692-V696 HydrophobicContact CE2-CG2 3.84Å; F692-V696 HydrophobicContact CG-CG2 4.37Å; F692-V696 HydrophobicContact CZ-CG2 3.63Å; F692-V696 WeakPolarHBondContact O-CB 3.46Å; F692-V696 VanDerWaalsContact O-CG2 3.23Å; F692-V696 WeakPolarHBondContact O-CG2 3.38Å; F692-V696 PolarHBondContact O-N 3.43Å
693D76.2Confident70.8Confident51 Ų5157.5 Ų57.527%0.27329%0.291SS..Hα-helixtrans-76.6-27.3-174.7-77.6-59.5000113.3Q290 C691 N697 R953Q290-D693 PolarHBondContact NE2-OD2 2.87Å; C691-D693 PolarHBondContact O-N 3.12Å; C691-D693 VanDerWaalsContact O-N 3.13Å; D693-N697 WeakPolarHBondContact O-CB 3.37Å; D693-N697 PolarHBondContact O-N 3.21Å; D693-N697 PolarHBondContact O-ND2 2.84Å; D693-N697 PolarHBondContact O-OD1 3.46Å; D693-R953 VanDerWaalsContact CA-NH2 3.28Å; D693-R953 PolarHBondContact O-NH2 3.37Å; D693-R953 IonicContact OD1-CZ 2.68Å; D693-R953 IonicContact OD1-NH1 2.63Å; D693-R953 PolarHBondContact OD1-NH1 3.24Å; D693-R953 IonicContact OD1-NH2 3.4Å; D693-R953 PolarHBondContact OD1-NH2 3.31Å
694C78.7Confident69.4Low16 Ų1656.1 Ų56.111%0.10829%0.287CS..Hα-helixtrans-77.6-38.2167.7-87.70000113.2E670 C671 V690 C691 N697 H698E670-C694 HydrophobicContact CB-CB 3.99Å; E670-C694 WeakPolarHBondContact OE2-CB 3.2Å; C671-C694 WeakPolarHBondContact CB-SG 3.11Å; V690-C694 HydrophobicContact CG1-CB 3.38Å; C691-C694 PolarHBondContact O-N 3.35Å; C691-C694 VanDerWaalsContact O-N 3.13Å; C691-C694 PolarHBondContact SG-N 2.87Å; C694-N697 CarbonylContact O-C 3.55Å; C694-N697 WeakPolarHBondContact O-CA 3.45Å; C694-N697 PolarHBondContact O-N 3.4Å; C694-H698 PolarHBondContact O-N 3.28Å
695D78.2Confident68Low24 Ų2457.9 Ų57.913%0.12831%0.305CS..Hα-helixtrans-63.7-46.3174.5-179.979.8000112.3Y683 R685 V690 C691 F692 N697 H698 I699Y683-D695 HydrophobicContact CD1-CB 4.14Å; Y683-D695 WeakPolarHBondContact CD1-OD2 3.46Å; Y683-D695 HydrophobicContact CD2-CB 3.83Å; Y683-D695 HydrophobicContact CG-CB 3.61Å; R685-D695 IonicContact CZ-OD1 3.85Å; R685-D695 IonicContact NH2-OD1 3.26Å; R685-D695 PolarHBondContact NH2-OD1 3.44Å; V690-D695 HydrophobicContact CG1-CB 4.35Å; C691-D695 PolarHBondContact O-N 2.84Å; F692-D695 PolarHBondContact O-N 2.89Å; D695-N697 VanDerWaalsContact C-N 3.29Å; D695-N697 PolarHBondContact O-N 2.9Å; D695-H698 PolarHBondContact O-N 2.83Å; D695-I699 WeakPolarHBondContact O-CG1 3.3Å; D695-I699 PolarHBondContact O-N 2.85Å; D695-I699 WeakPolarHBondContact OD2-CD1 3.43Å
696V64.7Low67Low16 Ų1661.3 Ų61.310%0.09732%0.323CS..Hα-helixtrans-59.3-44.4169178.60000109.4F692 H698 I699 M700 R953F692-V696 HydrophobicContact CD1-CG2 4.17Å; F692-V696 HydrophobicContact CD2-CG2 4.2Å; F692-V696 HydrophobicContact CE1-CG2 3.8Å; F692-V696 HydrophobicContact CE2-CG2 3.84Å; F692-V696 HydrophobicContact CG-CG2 4.37Å; F692-V696 HydrophobicContact CZ-CG2 3.63Å; F692-V696 WeakPolarHBondContact O-CB 3.46Å; F692-V696 VanDerWaalsContact O-CG2 3.23Å; F692-V696 WeakPolarHBondContact O-CG2 3.38Å; F692-V696 PolarHBondContact O-N 3.43Å; V696-H698 VanDerWaalsContact C-N 3.3Å; V696-H698 PolarHBondContact O-N 2.81Å; V696-I699 CarbonylContact O-C 3.52Å; V696-I699 PolarHBondContact O-N 3.48Å; V696-M700 HydrophobicContact CG1-CE 3.52Å; V696-M700 HydrophobicContact CG1-CG 3.99Å; V696-M700 HydrophobicContact CG1-SD 4.07Å; V696-M700 VanDerWaalsContact O-CB 3.29Å; V696-M700 WeakPolarHBondContact O-CB 3.4Å; V696-M700 WeakPolarHBondContact O-CG 3.34Å; V696-M700 PolarHBondContact O-N 3.34Å; V696-R953 HydrophobicContact CG1-CG 4.32Å
697N69.7Low66.5Low67 Ų6755 Ų5536%0.35829%0.289SS..Hα-helixtrans-65.3-24178.2-72.2-5.2000115D693 C694 D695 M700 N701 R953D693-N697 WeakPolarHBondContact O-CB 3.37Å; D693-N697 PolarHBondContact O-N 3.21Å; D693-N697 PolarHBondContact O-ND2 2.84Å; D693-N697 PolarHBondContact O-OD1 3.46Å; C694-N697 CarbonylContact O-C 3.55Å; C694-N697 WeakPolarHBondContact O-CA 3.45Å; C694-N697 PolarHBondContact O-N 3.4Å; D695-N697 VanDerWaalsContact C-N 3.29Å; D695-N697 PolarHBondContact O-N 2.9Å; N697-M700 CarbonylContact O-C 3.53Å; N697-M700 VanDerWaalsContact O-CA 3.26Å; N697-M700 WeakPolarHBondContact O-CA 3.31Å; N697-M700 WeakPolarHBondContact O-CB 3.45Å; N697-M700 PolarHBondContact O-N 2.85Å; N697-N701 PolarHBondContact O-N 2.88Å; N697-R953 PolarHBondContact OD1-NE 3.08Å; N697-R953 PolarHBondContact OD1-NH2 3.15Å
698H69.3Low66.7Low74 Ų7452.2 Ų52.234%0.34328%0.277SS..Hα-helixtrans-78-43172.1-176.7-70.5000112.3R685 C694 D695 V696 M700 N701 E702R685-H698 VanDerWaalsContact CD-CD2 3.5Å; R685-H698 WeakPolarHBondContact CD-CD2 3.44Å; R685-H698 VanDerWaalsContact CZ-CB 3.49Å; R685-H698 VanDerWaalsContact NH1-CB 3.34Å; C694-H698 PolarHBondContact O-N 3.28Å; D695-H698 PolarHBondContact O-N 2.83Å; V696-H698 VanDerWaalsContact C-N 3.3Å; V696-H698 PolarHBondContact O-N 2.81Å; H698-M700 PolarHBondContact O-N 2.76Å; H698-M700 VanDerWaalsContact O-N 3.13Å; H698-N701 CarbonylContact O-C 3.58Å; H698-N701 VanDerWaalsContact O-CA 3.29Å; H698-N701 WeakPolarHBondContact O-CA 3.33Å; H698-N701 PolarHBondContact O-N 3.34Å; H698-E702 IonicContact CE1-OE2 3.98Å; H698-E702 PolarHBondContact CE1-OE2 2.83Å; H698-E702 IonicContact ND1-OE2 2.88Å; H698-E702 PolarHBondContact ND1-OE2 2.86Å; H698-E702 PolarHBondContact O-N 2.94Å
699I60.1Low66.8Low56 Ų5646.2 Ų46.229%0.28725%0.251SS..Hα-helixtrans-58-26164.7-61.3165.9000109.4D695 V696 E702 R954D695-I699 WeakPolarHBondContact O-CG1 3.3Å; D695-I699 PolarHBondContact O-N 2.85Å; D695-I699 WeakPolarHBondContact OD2-CD1 3.43Å; V696-I699 CarbonylContact O-C 3.52Å; V696-I699 PolarHBondContact O-N 3.48Å; I699-E702 WeakPolarHBondContact CA-OE2 3.47Å; I699-R954 WeakPolarHBondContact O-CD 3.31Å
700M51.7Low67.1Low15 Ų1550.2 Ų50.27%0.07427%0.266CS..THydrogen-bonded Turntrans-93.312.9171.9-47.2-12.8-163.800114.2V696 N697 H698 R953 R954 K955V696-M700 HydrophobicContact CG1-CE 3.52Å; V696-M700 HydrophobicContact CG1-CG 3.99Å; V696-M700 HydrophobicContact CG1-SD 4.07Å; V696-M700 VanDerWaalsContact O-CB 3.29Å; V696-M700 WeakPolarHBondContact O-CB 3.4Å; V696-M700 WeakPolarHBondContact O-CG 3.34Å; V696-M700 PolarHBondContact O-N 3.34Å; N697-M700 CarbonylContact O-C 3.53Å; N697-M700 VanDerWaalsContact O-CA 3.26Å; N697-M700 WeakPolarHBondContact O-CA 3.31Å; N697-M700 WeakPolarHBondContact O-CB 3.45Å; N697-M700 PolarHBondContact O-N 2.85Å; H698-M700 PolarHBondContact O-N 2.76Å; H698-M700 VanDerWaalsContact O-N 3.13Å; M700-R953 HydrophobicContact CB-CB 4.46Å; M700-R953 HydrophobicContact CB-CG 4.28Å; M700-R953 HydrophobicContact CE-CB 3.7Å; M700-R953 HydrophobicContact CE-CG 4.25Å; M700-R953 VanDerWaalsContact CG-CA 3.5Å; M700-R953 HydrophobicContact CG-CB 3.54Å; M700-R953 HydrophobicContact CG-CG 3.48Å; M700-R953 VanDerWaalsContact CG-CG 3.48Å; M700-R953 HydrophobicContact SD-CB 4.42Å; M700-R954 VanDerWaalsContact CA-CD 3.43Å; M700-R954 HydrophobicContact CB-CB 4.17Å; M700-R954 HydrophobicContact CB-CG 4.12Å; M700-R954 VanDerWaalsContact CE-O 3.27Å; M700-R954 WeakPolarHBondContact CE-O 3.04Å; M700-R954 HydrophobicContact CG-CB 4.39Å; M700-R954 VanDerWaalsContact CG-N 3.27Å; M700-R954 VanDerWaalsContact O-CD 3.29Å; M700-R954 WeakPolarHBondContact O-CD 3.29Å; M700-R954 WeakPolarHBondContact O-CG 3.13Å; M700-R954 VanDerWaalsContact O-CZ 3.22Å; M700-R954 PolarHBondContact O-NE 3.11Å; M700-R954 PolarHBondContact O-NH1 2.8Å; M700-R954 HydrophobicContact SD-CB 4.03Å; M700-K955 HydrophobicContact CE-CD 4.28Å; M700-K955 VanDerWaalsContact CE-CE 3.46Å; M700-K955 HydrophobicContact CE-CG 3.84Å
701N55.7Low67.2Low118 Ų11851.9 Ų51.963%0.63128%0.283SS*.THydrogen-bonded Turntrans-120.1-2.2166.1-92.9-22.6000114.3N697 H698 R954N697-N701 PolarHBondContact O-N 2.88Å; H698-N701 CarbonylContact O-C 3.58Å; H698-N701 VanDerWaalsContact O-CA 3.29Å; H698-N701 WeakPolarHBondContact O-CA 3.33Å; H698-N701 PolarHBondContact O-N 3.34Å; N701-R954 PolarHBondContact O-NH2 2.7Å; N701-R954 PolarHBondContact OD1-NH1 3.26Å
702E50.9Low67.7Low96 Ų9653.1 Ų53.145%0.44929%0.291SS..SBendtrans-74.3-98.8165.7-67.1147.628.800111.8H698 I699 H704 S705 R954H698-E702 IonicContact CE1-OE2 3.98Å; H698-E702 PolarHBondContact CE1-OE2 2.83Å; H698-E702 IonicContact ND1-OE2 2.88Å; H698-E702 PolarHBondContact ND1-OE2 2.86Å; H698-E702 PolarHBondContact O-N 2.94Å; I699-E702 WeakPolarHBondContact CA-OE2 3.47Å; E702-H704 PolarHBondContact O-N 3.44Å; E702-H704 VanDerWaalsContact O-N 3.11Å; E702-S705 PolarHBondContact O-OG 2.59Å; E702-R954 VanDerWaalsContact N-NE 3.18Å; E702-R954 VanDerWaalsContact O-CZ 3.27Å; E702-R954 PolarHBondContact O-NE 3.44Å; E702-R954 PolarHBondContact O-NH2 3.29Å
703A42.4Very low68.3Low21 Ų2157 Ų5717%0.17431%0.308CS..G310 helixtrans-54.2-22-165.100000123.9S705 E706 R954 F957A703-S705 PolarHBondContact O-N 2.86Å; A703-E706 WeakPolarHBondContact O-CB 3.5Å; A703-E706 PolarHBondContact O-N 2.82Å; A703-R954 VanDerWaalsContact N-NE 3.15Å; A703-F957 HydrophobicContact CB-CB 3.84Å
704H45.7Very low68.6Low50 Ų5059.8 Ų59.823%0.23132%0.323CS..G310 helixtrans-60-24.7175.3-66.4-41.2000112.9E702 E706 I707 R954E702-H704 PolarHBondContact O-N 3.44Å; E702-H704 VanDerWaalsContact O-N 3.11Å; H704-E706 PolarHBondContact O-N 2.88Å; H704-I707 HydrophobicContact CB-CD1 4.27Å; H704-I707 VanDerWaalsContact ND1-CD1 3.35Å; H704-I707 WeakPolarHBondContact ND1-CD1 3.2Å; H704-I707 PolarHBondContact O-N 2.99Å; H704-R954 HydrophobicContact CB-CG 4.31Å; H704-R954 VanDerWaalsContact CD2-CG 3.45Å; H704-R954 WeakPolarHBondContact CD2-CG 3.14Å; H704-R954 PolarHBondContact CD2-NH1 2.76Å; H704-R954 VanDerWaalsContact N-CD 3.34Å; H704-R954 VanDerWaalsContact N-CZ 3.26Å
705S46.7Very low68.4Low103 Ų10362.9 Ų62.972%0.7234%0.342SS*.G310 helixtrans-67-14173.249.20000113.4E702 A703E702-S705 PolarHBondContact O-OG 2.59Å; A703-S705 PolarHBondContact O-N 2.86Å
706E58Low68.3Low102 Ų10262 Ų6248%0.47734%0.338SS..G310 helixtrans-93.9-1.8176.2-54.5-170.4135.800113.6A703 H704 T708 F957A703-E706 WeakPolarHBondContact O-CB 3.5Å; A703-E706 PolarHBondContact O-N 2.82Å; H704-E706 PolarHBondContact O-N 2.88Å; E706-T708 PolarHBondContact O-N 3.43Å; E706-T708 VanDerWaalsContact O-N 3.13Å; E706-F957 HydrophobicContact CB-CD1 4.41Å
707I70.1Confident68.8Low6 Ų667.2 Ų67.23%0.03137%0.369CS..  trans-87.390.7-168.9-55.3-174.4000111.4H704 I716 M721 K728 F957H704-I707 HydrophobicContact CB-CD1 4.27Å; H704-I707 VanDerWaalsContact ND1-CD1 3.35Å; H704-I707 WeakPolarHBondContact ND1-CD1 3.2Å; H704-I707 PolarHBondContact O-N 2.99Å; I707-I716 HydrophobicContact CG2-CB 4.34Å; I707-I716 HydrophobicContact CG2-CD1 4.13Å; I707-I716 PolarHBondContact O-N 2.64Å; I707-M721 HydrophobicContact CG2-SD 4.13Å; I707-K728 HydrophobicContact CG2-CB 4Å; I707-K728 HydrophobicContact CG2-CG 3.91Å; I707-F957 HydrophobicContact CB-CE2 4.26Å; I707-F957 HydrophobicContact CB-CZ 4.16Å; I707-F957 HydrophobicContact CD1-CD2 3.64Å; I707-F957 HydrophobicContact CD1-CE2 3.68Å; I707-F957 HydrophobicContact CD1-CG 4.36Å; I707-F957 HydrophobicContact CD1-CZ 4.43Å; I707-F957 HydrophobicContact CG1-CD1 4.16Å; I707-F957 HydrophobicContact CG1-CD2 3.59Å; I707-F957 HydrophobicContact CG1-CE1 4.11Å; I707-F957 HydrophobicContact CG1-CE2 3.53Å; I707-F957 HydrophobicContact CG1-CG 3.92Å; I707-F957 HydrophobicContact CG1-CZ 3.8Å; I707-F957 HydrophobicContact CG2-CE2 3.95Å; I707-F957 HydrophobicContact CG2-CZ 3.85Å
708T81.1Confident68.7Low76 Ų7666.7 Ų66.747%0.46637%0.366SS..BIsolated β-bridgetrans-91.7150.3171.654.50000112.6E706 L714E706-T708 PolarHBondContact O-N 3.43Å; E706-T708 VanDerWaalsContact O-N 3.13Å; T708-L714 WeakPolarHBondContact CA-O 3.06Å
709C86.7Confident68.6Low0 Ų070.9 Ų70.90%039%0.386CS..  trans-79.6131.3174.1169.50000111.5G711 K713 L714 I716 K728 H730 C733C709-G711 VanDerWaalsContact C-N 3.29Å; C709-G711 PolarHBondContact O-N 2.94Å; C709-G711 PolarHBondContact SG-N 2.87Å; C709-K713 WeakPolarHBondContact O-CA 3.45Å; C709-K713 PolarHBondContact O-N 3.45Å; C709-L714 PolarHBondContact N-O 2.88Å; C709-I716 HydrophobicContact CB-CD1 3.95Å; C709-I716 HydrophobicContact CB-CG1 3.75Å; C709-K728 WeakPolarHBondContact CA-O 3.48Å; C709-H730 VanDerWaalsContact CB-CE1 3.48Å; C709-H730 WeakPolarHBondContact CB-CE1 3.41Å; C709-H730 WeakPolarHBondContact CB-ND1 3.5Å; C709-H730 PolarHBondContact SG-N 3Å; C709-H730 PolarHBondContact SG-ND1 2.86Å; C709-C733 VanDerWaalsContact SG-CB 3.56Å
710Y87.1Confident69Low88 Ų8870.7 Ų70.735%0.34539%0.388SS..THydrogen-bonded Turntrans-67.4-26.3178-169.6-89.3000114.1K713 F727 K728 W729Y710-K713 WeakPolarHBondContact O-CE 3.38Å; Y710-K713 PolarHBondContact O-NZ 2.98Å; Y710-F727 HydrophobicContact CD1-CD2 4.4Å; Y710-F727 HydrophobicContact CD2-CB 4Å; Y710-F727 AromaticContact CD2-CD1 3.55Å; Y710-F727 HydrophobicContact CD2-CD1 3.55Å; Y710-F727 AromaticContact CD2-CD2 3.53Å; Y710-F727 HydrophobicContact CD2-CD2 3.53Å; Y710-F727 AromaticContact CD2-CE1 3.83Å; Y710-F727 HydrophobicContact CD2-CE1 3.83Å; Y710-F727 AromaticContact CD2-CE2 3.82Å; Y710-F727 HydrophobicContact CD2-CE2 3.82Å; Y710-F727 AromaticContact CD2-CG 3.4Å; Y710-F727 HydrophobicContact CD2-CG 3.4Å; Y710-F727 VanDerWaalsContact CD2-CG 3.4Å; Y710-F727 AromaticContact CD2-CZ 3.96Å; Y710-F727 HydrophobicContact CD2-CZ 3.96Å; Y710-F727 HydrophobicContact CE2-CD1 4.02Å; Y710-F727 AromaticContact CE2-CD2 3.67Å; Y710-F727 HydrophobicContact CE2-CD2 3.67Å; Y710-F727 AromaticContact CE2-CE1 3.82Å; Y710-F727 HydrophobicContact CE2-CE1 3.82Å; Y710-F727 AromaticContact CE2-CE2 3.45Å; Y710-F727 HydrophobicContact CE2-CE2 3.45Å; Y710-F727 VanDerWaalsContact CE2-CE2 3.45Å; Y710-F727 AromaticContact CE2-CG 3.97Å; Y710-F727 HydrophobicContact CE2-CG 3.97Å; Y710-F727 AromaticContact CE2-CZ 3.53Å; Y710-F727 HydrophobicContact CE2-CZ 3.53Å; Y710-F727 HydrophobicContact CG-CB 3.98Å; Y710-F727 HydrophobicContact CG-CD1 4.39Å; Y710-F727 AromaticContact CG-CD2 3.91Å; Y710-F727 HydrophobicContact CG-CD2 3.91Å; Y710-F727 AromaticContact CG-CG 3.84Å; Y710-F727 HydrophobicContact CG-CG 3.84Å; Y710-F727 AromaticContact CZ-CE2 3.9Å; Y710-K728 PolarHBondContact N-O 2.87Å; Y710-W729 AromaticContact CD1-CH2 3.57Å; Y710-W729 HydrophobicContact CD1-CH2 3.57Å; Y710-W729 AromaticContact CD1-CZ2 3.5Å; Y710-W729 HydrophobicContact CD1-CZ2 3.5Å; Y710-W729 HydrophobicContact CD1-CZ3 4.35Å; Y710-W729 HydrophobicContact CE1-CH2 4.34Å; Y710-W729 HydrophobicContact CE1-CZ2 4.34Å; Y710-W729 HydrophobicContact CG-CH2 4.48Å; Y710-W729 HydrophobicContact CG-CZ2 4.12Å
711G85.7Confident70.5Confident34 Ų3470.7 Ų70.735%0.35139%0.387SS..THydrogen-bonded Turntrans-68.9-81.817200000112C709 K713C709-G711 VanDerWaalsContact C-N 3.29Å; C709-G711 PolarHBondContact O-N 2.94Å; C709-G711 PolarHBondContact SG-N 2.87Å; G711-K713 VanDerWaalsContact C-N 3.33Å; G711-K713 PolarHBondContact O-N 3.26Å
712C89.6Confident71.8Confident53 Ų5365.5 Ų65.536%0.35836%0.36SS..THydrogen-bonded Turntrans-78.8-7-172.268.40000115.6L714 H730C712-L714 HydrophobicContact CB-CG 4.46Å; C712-L714 PolarHBondContact O-N 2.72Å; C712-L714 VanDerWaalsContact O-N 3.14Å; C712-H730 PolarHBondContact SG-CE1 3.28Å; C712-H730 PolarHBondContact SG-ND1 3.47Å
713K86.7Confident73.3Confident131 Ų13163 Ų6357%0.5735%0.349SS*.  trans65.8-1.3-175.5-43.9-53.6-178.1-174.80116.1C709 Y710 G711C709-K713 WeakPolarHBondContact O-CA 3.45Å; C709-K713 PolarHBondContact O-N 3.45Å; Y710-K713 WeakPolarHBondContact O-CE 3.38Å; Y710-K713 PolarHBondContact O-NZ 2.98Å; G711-K713 VanDerWaalsContact C-N 3.33Å; G711-K713 PolarHBondContact O-N 3.26Å
714L82.2Confident75.1Confident110 Ų11062 Ų6258%0.57634%0.341SS*.SBendtrans-79.3157.1176.7-56.3177.2000112.2T708 C709 C712T708-L714 WeakPolarHBondContact CA-O 3.06Å; C709-L714 PolarHBondContact N-O 2.88Å; C712-L714 HydrophobicContact CB-CG 4.46Å; C712-L714 PolarHBondContact O-N 2.72Å; C712-L714 VanDerWaalsContact O-N 3.14Å
715P75.3Confident76.7Confident81 Ų8161 Ų6153%0.52634%0.337SS..BIsolated β-bridgetrans-58.2143.4171.9-24.235.1000113.1V717 H730P715-V717 PolarHBondContact O-N 2.98Å; P715-H730 PolarHBondContact O-CE1 2.91Å; P715-H730 PolarHBondContact O-NE2 3.36Å
716I76.1Confident78Confident5 Ų564.1 Ų64.13%0.02635%0.346CS..  trans-93.899.1173.1-53.8170.8000109I707 C709 D718 M721 K728 W729 R950I707-I716 HydrophobicContact CG2-CB 4.34Å; I707-I716 HydrophobicContact CG2-CD1 4.13Å; I707-I716 PolarHBondContact O-N 2.64Å; C709-I716 HydrophobicContact CB-CD1 3.95Å; C709-I716 HydrophobicContact CB-CG1 3.75Å; I716-D718 HydrophobicContact CG2-CB 4.01Å; I716-M721 HydrophobicContact CD1-CB 4.31Å; I716-M721 HydrophobicContact CG2-CB 3.86Å; I716-K728 HydrophobicContact CD1-CB 3.59Å; I716-W729 VanDerWaalsContact CD1-C 3.44Å; I716-R950 VanDerWaalsContact O-CZ 3.29Å; I716-R950 PolarHBondContact O-NH1 2.83Å; I716-R950 PolarHBondContact O-NH2 3.39Å
717V74.5Confident79.4Confident126 Ų12662.8 Ų62.876%0.76434%0.339SS*.  trans-85.5-22.8173.7-66.50000112.5P715P715-V717 PolarHBondContact O-N 2.98Å
718D68.3Low80.1Confident56 Ų5663.9 Ų63.930%0.29934%0.343SS..SBendtrans-49.7142.8-179.9-46.58.8000113.3I716 V720 H730I716-D718 HydrophobicContact CG2-CB 4.01Å; D718-V720 VanDerWaalsContact CB-O 3.23Å; D718-V720 WeakPolarHBondContact CB-O 3.22Å; D718-V720 PolarHBondContact O-N 2.83Å; D718-H730 IonicContact OD1-CD2 3.26Å; D718-H730 PolarHBondContact OD1-CD2 3.09Å; D718-H730 IonicContact OD2-CD2 3.15Å; D718-H730 PolarHBondContact OD2-CD2 2.99Å; D718-H730 IonicContact OD2-CG 2.77Å
719E67.3Low80.5Confident162 Ų16261 Ų6176%0.75732%0.324SS*.SBendtrans-65-28.3172.8-59.8-170.2151.400112.8R950E719-R950 VanDerWaalsContact O-CB 3.24Å; E719-R950 WeakPolarHBondContact O-CB 3.47Å; E719-R950 PolarHBondContact O-N 3.22Å
720V67.5Low80.4Confident52 Ų5262.2 Ų62.232%0.31533%0.33SS..EExtended strand (participates in β ladder)trans-118.3132177.9-171.40000108.4D718 V731 L949D718-V720 VanDerWaalsContact CB-O 3.23Å; D718-V720 WeakPolarHBondContact CB-O 3.22Å; D718-V720 PolarHBondContact O-N 2.83Å; V720-V731 HydrophobicContact CB-CG2 4.04Å; V720-V731 HydrophobicContact CG1-CG2 3.85Å; V720-V731 VanDerWaalsContact O-CG2 3.3Å; V720-V731 WeakPolarHBondContact O-CG2 3.29Å; V720-L949 HydrophobicContact CG2-CD2 4.17Å
721M82.4Confident80.3Confident14 Ų1460.2 Ų60.27%0.06933%0.326CS..EExtended strand (participates in β ladder)trans-130.6156.917467.2-172.7176.600109.7I707 I716 K728 S948I707-M721 HydrophobicContact CG2-SD 4.13Å; I716-M721 HydrophobicContact CD1-CB 4.31Å; I716-M721 HydrophobicContact CG2-CB 3.86Å; M721-K728 HydrophobicContact CE-CD 3.92Å; M721-K728 HydrophobicContact CE-CG 4.48Å; M721-K728 HydrophobicContact SD-CB 4.3Å; M721-K728 HydrophobicContact SD-CD 4.03Å; M721-K728 HydrophobicContact SD-CG 4.11Å; M721-S948 PolarHBondContact N-O 3.27Å; M721-S948 VanDerWaalsContact N-O 3.16Å; M721-S948 WeakPolarHBondContact O-CA 3.43Å; M721-S948 WeakPolarHBondContact O-CB 3.42Å; M721-S948 PolarHBondContact O-N 3.49Å
722M82.8Confident80.4Confident10 Ų1062.4 Ų62.45%0.04934%0.341CS..EExtended strand (participates in β ladder)trans-99.8130.8176.7-69.9-68.8-100.200111.1K728 W729 V731 L734 A945 P947M722-K728 CarbonylContact O-C 3.55Å; M722-K728 WeakPolarHBondContact O-CA 3.49Å; M722-W729 HydrophobicContact CB-CB 4.37Å; M722-W729 PolarHBondContact N-O 3.29Å; M722-W729 PolarHBondContact O-N 2.87Å; M722-V731 HydrophobicContact CG-CG2 4.24Å; M722-L734 HydrophobicContact CB-CB 4.29Å; M722-L734 HydrophobicContact CB-CD2 3.88Å; M722-L734 HydrophobicContact CE-CD2 4.26Å; M722-L734 HydrophobicContact CG-CD2 4.41Å; M722-A945 HydrophobicContact CE-CB 4Å; M722-P947 HydrophobicContact SD-CB 4.28Å; M722-P947 HydrophobicContact SD-CG 4.11Å
723D83.1Confident80.4Confident42 Ų4261.5 Ų61.523%0.22534%0.335CS..EExtended strand (participates in β ladder)trans-91114.7172-92.458.3000109.7K728 A945 Y946 S948D723-K728 WeakPolarHBondContact OD1-CD 3.34Å; D723-K728 WeakPolarHBondContact OD1-CE 3.38Å; D723-K728 IonicContact OD1-NZ 2.59Å; D723-K728 PolarHBondContact OD1-NZ 2.79Å; D723-K728 IonicContact OD2-NZ 2.86Å; D723-K728 PolarHBondContact OD2-NZ 2.93Å; D723-A945 WeakPolarHBondContact O-CA 3.38Å; D723-Y946 PolarHBondContact N-O 3.3Å; D723-Y946 PolarHBondContact O-N 2.9Å; D723-Y946 VanDerWaalsContact O-N 3.08Å; D723-S948 WeakPolarHBondContact OD1-CB 3.37Å; D723-S948 PolarHBondContact OD1-OG 3.18Å
724A80.4Confident80.7Confident2 Ų255.3 Ų55.32%0.01731%0.308CS..EExtended strand (participates in β ladder)trans-152138.5178.200000111.8N726 F727 W729 L734 L747A724-N726 PolarHBondContact O-N 2.88Å; A724-F727 PolarHBondContact N-O 3.09Å; A724-F727 CarbonylContact O-C 3.51Å; A724-F727 PolarHBondContact O-N 2.88Å; A724-W729 PolarHBondContact O-NE1 3.49Å; A724-W729 VanDerWaalsContact O-NE1 3.1Å; A724-L734 HydrophobicContact CB-CD1 3.52Å; A724-L734 HydrophobicContact CB-CD2 3.69Å; A724-L734 HydrophobicContact CB-CG 4.3Å; A724-L747 HydrophobicContact CB-CD2 3.73Å
725L79Confident81.1Confident27 Ų2752.4 Ų52.414%0.14130%0.295CS..THydrogen-bonded Turntrans58.124.1-176.6-54.3-178.3000115.3F727 L747 D749 I754 K943L725-F727 HydrophobicContact CB-CD2 3.99Å; L725-F727 WeakPolarHBondContact O-CD2 3.35Å; L725-F727 PolarHBondContact O-N 3.35Å; L725-L747 HydrophobicContact CD2-CD1 3.63Å; L725-L747 HydrophobicContact CG-CD1 3.98Å; L725-D749 HydrophobicContact CD1-CB 3.96Å; L725-D749 HydrophobicContact CD2-CB 3.9Å; L725-I754 HydrophobicContact CD1-CG2 3.6Å; L725-I754 HydrophobicContact CG-CG2 4.46Å; L725-K943 HydrophobicContact CD2-CB 4.26Å; L725-K943 HydrophobicContact CD2-CD 3.77Å
726N75.4Confident82Confident169 Ų16948.6 Ų48.690%0.90427%0.27SS*.THydrogen-bonded Turntrans67.46.5-166.8-52.3-36.9000115.2A724A724-N726 PolarHBondContact O-N 2.88Å
727F86.1Confident82.7Confident74 Ų7451.1 Ų51.133%0.32529%0.289SS..EExtended strand (participates in β ladder)trans-103.9163.9171.9-56.8-70000111.3Y710 A724 L725Y710-F727 HydrophobicContact CD1-CD2 4.4Å; Y710-F727 HydrophobicContact CD2-CB 4Å; Y710-F727 AromaticContact CD2-CD1 3.55Å; Y710-F727 HydrophobicContact CD2-CD1 3.55Å; Y710-F727 AromaticContact CD2-CD2 3.53Å; Y710-F727 HydrophobicContact CD2-CD2 3.53Å; Y710-F727 AromaticContact CD2-CE1 3.83Å; Y710-F727 HydrophobicContact CD2-CE1 3.83Å; Y710-F727 AromaticContact CD2-CE2 3.82Å; Y710-F727 HydrophobicContact CD2-CE2 3.82Å; Y710-F727 AromaticContact CD2-CG 3.4Å; Y710-F727 HydrophobicContact CD2-CG 3.4Å; Y710-F727 VanDerWaalsContact CD2-CG 3.4Å; Y710-F727 AromaticContact CD2-CZ 3.96Å; Y710-F727 HydrophobicContact CD2-CZ 3.96Å; Y710-F727 HydrophobicContact CE2-CD1 4.02Å; Y710-F727 AromaticContact CE2-CD2 3.67Å; Y710-F727 HydrophobicContact CE2-CD2 3.67Å; Y710-F727 AromaticContact CE2-CE1 3.82Å; Y710-F727 HydrophobicContact CE2-CE1 3.82Å; Y710-F727 AromaticContact CE2-CE2 3.45Å; Y710-F727 HydrophobicContact CE2-CE2 3.45Å; Y710-F727 VanDerWaalsContact CE2-CE2 3.45Å; Y710-F727 AromaticContact CE2-CG 3.97Å; Y710-F727 HydrophobicContact CE2-CG 3.97Å; Y710-F727 AromaticContact CE2-CZ 3.53Å; Y710-F727 HydrophobicContact CE2-CZ 3.53Å; Y710-F727 HydrophobicContact CG-CB 3.98Å; Y710-F727 HydrophobicContact CG-CD1 4.39Å; Y710-F727 AromaticContact CG-CD2 3.91Å; Y710-F727 HydrophobicContact CG-CD2 3.91Å; Y710-F727 AromaticContact CG-CG 3.84Å; Y710-F727 HydrophobicContact CG-CG 3.84Å; Y710-F727 AromaticContact CZ-CE2 3.9Å; A724-F727 PolarHBondContact N-O 3.09Å; A724-F727 CarbonylContact O-C 3.51Å; A724-F727 PolarHBondContact O-N 2.88Å; L725-F727 HydrophobicContact CB-CD2 3.99Å; L725-F727 WeakPolarHBondContact O-CD2 3.35Å; L725-F727 PolarHBondContact O-N 3.35Å
728K85.8Confident83.5Confident30 Ų3050.4 Ų50.413%0.1328%0.275CS..EExtended strand (participates in β ladder)trans-98.9148.9171.6-52.9-57.5-171.6178.20110.1I707 C709 Y710 I716 M721 M722 D723 F957I707-K728 HydrophobicContact CG2-CB 4Å; I707-K728 HydrophobicContact CG2-CG 3.91Å; C709-K728 WeakPolarHBondContact CA-O 3.48Å; Y710-K728 PolarHBondContact N-O 2.87Å; I716-K728 HydrophobicContact CD1-CB 3.59Å; M721-K728 HydrophobicContact CE-CD 3.92Å; M721-K728 HydrophobicContact CE-CG 4.48Å; M721-K728 HydrophobicContact SD-CB 4.3Å; M721-K728 HydrophobicContact SD-CD 4.03Å; M721-K728 HydrophobicContact SD-CG 4.11Å; M722-K728 CarbonylContact O-C 3.55Å; M722-K728 WeakPolarHBondContact O-CA 3.49Å; D723-K728 WeakPolarHBondContact OD1-CD 3.34Å; D723-K728 WeakPolarHBondContact OD1-CE 3.38Å; D723-K728 IonicContact OD1-NZ 2.59Å; D723-K728 PolarHBondContact OD1-NZ 2.79Å; D723-K728 IonicContact OD2-NZ 2.86Å; D723-K728 PolarHBondContact OD2-NZ 2.93Å; K728-F957 HydrophobicContact CD-CE2 4.29Å; K728-F957 HydrophobicContact CG-CE2 3.59Å; K728-F957 HydrophobicContact CG-CZ 3.61Å
729W88.7Confident84.7Confident14 Ų1450 Ų505%0.05328%0.276CS..EExtended strand (participates in β ladder)trans-136.8143.6179.7-5571.4000109.4Y710 I716 M722 A724 C733 L734 I754Y710-W729 AromaticContact CD1-CH2 3.57Å; Y710-W729 HydrophobicContact CD1-CH2 3.57Å; Y710-W729 AromaticContact CD1-CZ2 3.5Å; Y710-W729 HydrophobicContact CD1-CZ2 3.5Å; Y710-W729 HydrophobicContact CD1-CZ3 4.35Å; Y710-W729 HydrophobicContact CE1-CH2 4.34Å; Y710-W729 HydrophobicContact CE1-CZ2 4.34Å; Y710-W729 HydrophobicContact CG-CH2 4.48Å; Y710-W729 HydrophobicContact CG-CZ2 4.12Å; I716-W729 VanDerWaalsContact CD1-C 3.44Å; M722-W729 HydrophobicContact CB-CB 4.37Å; M722-W729 PolarHBondContact N-O 3.29Å; M722-W729 PolarHBondContact O-N 2.87Å; A724-W729 PolarHBondContact O-NE1 3.49Å; A724-W729 VanDerWaalsContact O-NE1 3.1Å; W729-C733 HydrophobicContact CE3-CB 4.33Å; W729-L734 HydrophobicContact CB-CB 4.15Å; W729-L734 HydrophobicContact CB-CD1 4.49Å; W729-L734 HydrophobicContact CD2-CD1 3.54Å; W729-L734 HydrophobicContact CE3-CD1 3.94Å; W729-L734 HydrophobicContact CG-CB 4.35Å; W729-L734 HydrophobicContact CG-CD1 3.8Å; W729-L734 HydrophobicContact CH2-CD1 4.44Å; W729-L734 HydrophobicContact CZ2-CD1 4.1Å; W729-L734 HydrophobicContact CZ3-CD1 4.36Å; W729-I754 HydrophobicContact CH2-CD1 3.64Å; W729-I754 HydrophobicContact CH2-CG1 4.3Å; W729-I754 HydrophobicContact CH2-CG2 4.35Å; W729-I754 HydrophobicContact CZ2-CD1 4.29Å; W729-I754 HydrophobicContact CZ2-CG2 4.49Å; W729-I754 HydrophobicContact CZ3-CD1 3.77Å
730H84.7Confident85.8Confident27 Ų2745.8 Ų45.813%0.12527%0.269CS..EExtended strand (participates in β ladder)trans-54.9146.7158.1-61.890.9000108.1C709 C712 P715 D718 A732 C733C709-H730 VanDerWaalsContact CB-CE1 3.48Å; C709-H730 WeakPolarHBondContact CB-CE1 3.41Å; C709-H730 WeakPolarHBondContact CB-ND1 3.5Å; C709-H730 PolarHBondContact SG-N 3Å; C709-H730 PolarHBondContact SG-ND1 2.86Å; C712-H730 PolarHBondContact SG-CE1 3.28Å; C712-H730 PolarHBondContact SG-ND1 3.47Å; P715-H730 PolarHBondContact O-CE1 2.91Å; P715-H730 PolarHBondContact O-NE2 3.36Å; D718-H730 IonicContact OD1-CD2 3.26Å; D718-H730 PolarHBondContact OD1-CD2 3.09Å; D718-H730 IonicContact OD2-CD2 3.15Å; D718-H730 PolarHBondContact OD2-CD2 2.99Å; D718-H730 IonicContact OD2-CG 2.77Å; H730-A732 PolarHBondContact O-N 3.05Å; H730-C733 HydrophobicContact CB-CB 4.08Å; H730-C733 PolarHBondContact O-N 2.83Å
731V84.8Confident86.9Confident45 Ų4548.9 Ų48.927%0.27328%0.283SS..G310 helixtrans-53.5-42.2-179169.30000110.9V720 M722 C733 Q742V720-V731 HydrophobicContact CB-CG2 4.04Å; V720-V731 HydrophobicContact CG1-CG2 3.85Å; V720-V731 VanDerWaalsContact O-CG2 3.3Å; V720-V731 WeakPolarHBondContact O-CG2 3.29Å; M722-V731 HydrophobicContact CG-CG2 4.24Å; V731-C733 PolarHBondContact O-N 3.3Å; V731-Q742 PolarHBondContact O-NE2 2.9Å
732A87.9Confident87.2Confident81 Ų8151.7 Ų51.767%0.66930%0.296SS*.G310 helixtrans-75.5-12.9176.900000115.6H730H730-A732 PolarHBondContact O-N 3.05Å
733C90Very high87.4Confident34 Ų3451.5 Ų51.523%0.2330%0.295CS..G310 helixtrans-89.9-14.4-179.5-78.10000113.8C709 W729 H730 V731 V735C709-C733 VanDerWaalsContact SG-CB 3.56Å; W729-C733 HydrophobicContact CE3-CB 4.33Å; H730-C733 HydrophobicContact CB-CB 4.08Å; H730-C733 PolarHBondContact O-N 2.83Å; V731-C733 PolarHBondContact O-N 3.3Å; C733-V735 VanDerWaalsContact C-N 3.33Å; C733-V735 PolarHBondContact O-N 3.14Å; C733-V735 VanDerWaalsContact O-N 3.15Å
734L92Very high87Confident0 Ų057.5 Ų57.50%032%0.321CS..  trans-89.369.9179.6-166.674.2000111.5M722 A724 W729 Q742 I743 I754 A945M722-L734 HydrophobicContact CB-CB 4.29Å; M722-L734 HydrophobicContact CB-CD2 3.88Å; M722-L734 HydrophobicContact CE-CD2 4.26Å; M722-L734 HydrophobicContact CG-CD2 4.41Å; A724-L734 HydrophobicContact CB-CD1 3.52Å; A724-L734 HydrophobicContact CB-CD2 3.69Å; A724-L734 HydrophobicContact CB-CG 4.3Å; W729-L734 HydrophobicContact CB-CB 4.15Å; W729-L734 HydrophobicContact CB-CD1 4.49Å; W729-L734 HydrophobicContact CD2-CD1 3.54Å; W729-L734 HydrophobicContact CE3-CD1 3.94Å; W729-L734 HydrophobicContact CG-CB 4.35Å; W729-L734 HydrophobicContact CG-CD1 3.8Å; W729-L734 HydrophobicContact CH2-CD1 4.44Å; W729-L734 HydrophobicContact CZ2-CD1 4.1Å; W729-L734 HydrophobicContact CZ3-CD1 4.36Å; L734-Q742 WeakPolarHBondContact O-CA 3.3Å; L734-I743 PolarHBondContact O-N 3.09Å; L734-I754 HydrophobicContact CD1-CD1 3.66Å; L734-I754 HydrophobicContact CG-CD1 4.42Å; L734-A945 HydrophobicContact CD2-CB 3.48Å; L734-A945 VanDerWaalsContact CD2-CB 3.48Å
735V91.9Very high87Confident50 Ų5058.2 Ų58.230%0.30333%0.329SS..BIsolated β-bridgetrans-110.2149.9-179.7-65.30000112.1C733 S737 A740 I741 I754C733-V735 VanDerWaalsContact C-N 3.33Å; C733-V735 PolarHBondContact O-N 3.14Å; C733-V735 VanDerWaalsContact O-N 3.15Å; V735-S737 PolarHBondContact O-N 2.98Å; V735-A740 WeakPolarHBondContact CB-O 3.44Å; V735-A740 WeakPolarHBondContact CG1-O 3.48Å; V735-I741 CarbonylContact C-O 3.58Å; V735-I741 WeakPolarHBondContact CA-O 3.47Å; V735-I754 VanDerWaalsContact O-CD1 3.25Å; V735-I754 WeakPolarHBondContact O-CD1 3.21Å; V735-I754 WeakPolarHBondContact O-CG1 3.49Å
736C93.6Very high87.1Confident0 Ų061 Ų610%034%0.341CS..  trans-70.3126.2175171.10000111.3K738 C739 A740 I741 I743 C756C736-K738 PolarHBondContact O-N 3.42Å; C736-K738 PolarHBondContact SG-N 3.27Å; C736-K738 VanDerWaalsContact SG-N 3.43Å; C736-C739 PolarHBondContact O-N 2.92Å; C736-C739 VanDerWaalsContact SG-SG 3.7Å; C736-A740 VanDerWaalsContact O-CA 3.29Å; C736-A740 WeakPolarHBondContact O-CA 3.44Å; C736-A740 PolarHBondContact O-N 2.92Å; C736-I741 PolarHBondContact N-O 3.29Å; C736-I743 HydrophobicContact CB-CD1 4.15Å; C736-I743 HydrophobicContact CB-CG1 4.12Å; C736-C756 HydrophobicContact CB-CB 4.23Å; C736-C756 PolarHBondContact SG-N 2.88Å; C736-C756 VanDerWaalsContact SG-N 3.44Å
737S91.5Very high87.7Confident59 Ų5952.9 Ų52.941%0.41330%0.298SS..THydrogen-bonded Turntrans-64.40179.4-51.90000115.5V735 I754V735-S737 PolarHBondContact O-N 2.98Å; S737-I754 WeakPolarHBondContact CB-O 3.27Å; S737-I754 PolarHBondContact N-O 3.19Å; S737-I754 PolarHBondContact OG-N 2.78Å; S737-I754 PolarHBondContact OG-O 2.96Å; S737-I754 VanDerWaalsContact OG-O 3.08Å
738K90.8Very high87.5Confident111 Ų11149.4 Ų49.448%0.48328%0.282SS..THydrogen-bonded Turntrans-111.6-37.9174.9-179.7163.7169.1-178.60114.2C736 Y755 H759 E762C736-K738 PolarHBondContact O-N 3.42Å; C736-K738 PolarHBondContact SG-N 3.27Å; C736-K738 VanDerWaalsContact SG-N 3.43Å; K738-Y755 HydrophobicContact CB-CD1 4.15Å; K738-Y755 HydrophobicContact CB-CE1 4.24Å; K738-H759 HydrophobicContact CB-CB 4.31Å; K738-H759 HydrophobicContact CD-CB 4.24Å; K738-H759 VanDerWaalsContact CD-CD2 3.42Å; K738-H759 WeakPolarHBondContact CD-CD2 3.41Å; K738-E762 IonicContact NZ-OE1 3.66Å; K738-E762 PolarHBondContact NZ-OE1 3.2Å; K738-E762 IonicContact NZ-OE2 3.25Å; K738-E762 PolarHBondContact NZ-OE2 2.86Å
739C93.4Very high87.5Confident46 Ų4650.9 Ų50.931%0.31129%0.292SS..THydrogen-bonded Turntrans-114.6-2.9-179.9590000115.2C736 I741 H759C736-C739 PolarHBondContact O-N 2.92Å; C736-C739 VanDerWaalsContact SG-SG 3.7Å; C739-I741 HydrophobicContact CB-CD1 4.24Å; C739-I741 HydrophobicContact CB-CG1 4.15Å; C739-I741 PolarHBondContact O-N 3Å; C739-H759 VanDerWaalsContact SG-CE1 3.55Å
740A91.1Very high87.1Confident75 Ų7553 Ų5362%0.6230%0.302SS*.  trans57.35.3-173.500000115.9V735 C736V735-A740 WeakPolarHBondContact CB-O 3.44Å; V735-A740 WeakPolarHBondContact CG1-O 3.48Å; C736-A740 VanDerWaalsContact O-CA 3.29Å; C736-A740 WeakPolarHBondContact O-CA 3.44Å; C736-A740 PolarHBondContact O-N 2.92Å
741I89.3Confident86.9Confident116 Ų11660.1 Ų60.160%0.59534%0.335SS*.  trans-72.8139.5174.4-55.3174.8000109.5V735 C736 C739V735-I741 CarbonylContact C-O 3.58Å; V735-I741 WeakPolarHBondContact CA-O 3.47Å; C736-I741 PolarHBondContact N-O 3.29Å; C739-I741 HydrophobicContact CB-CD1 4.24Å; C739-I741 HydrophobicContact CB-CG1 4.15Å; C739-I741 PolarHBondContact O-N 3Å
742Q88.7Confident86.5Confident74 Ų7461 Ų6135%0.34635%0.354SS..BIsolated β-bridgetrans-60.9137.8175.2-171.1176.315.900111.9V731 L734 E744V731-Q742 PolarHBondContact O-NE2 2.9Å; L734-Q742 WeakPolarHBondContact O-CA 3.3Å; Q742-E744 PolarHBondContact O-N 2.86Å
743I87.5Confident86.3Confident5 Ų561.4 Ų61.43%0.02634%0.344CS..  trans-97.494.3-173.6-44.1172.7000111.8L734 C736 G745 L747 I754 C756 A945L734-I743 PolarHBondContact O-N 3.09Å; C736-I743 HydrophobicContact CB-CD1 4.15Å; C736-I743 HydrophobicContact CB-CG1 4.12Å; I743-G745 PolarHBondContact O-N 2.86Å; I743-L747 HydrophobicContact CD1-CB 4.06Å; I743-L747 HydrophobicContact CG2-CB 3.83Å; I743-I754 HydrophobicContact CD1-CB 4.5Å; I743-I754 HydrophobicContact CD1-CD1 4.29Å; I743-C756 HydrophobicContact CG2-CB 4.37Å; I743-A945 WeakPolarHBondContact O-CB 3.48Å
744E75.2Confident86.1Confident169 Ų16960.2 Ų60.279%0.7934%0.336SS*.  trans-89.867.4173.3-61.9-169.6165.200112Q742Q742-E744 PolarHBondContact O-N 2.86Å
745G80.2Confident86.1Confident16 Ų1661.6 Ų61.617%0.16534%0.341CS..SBendtrans142.1-126173.600000114.1I743 L747 T944 A945I743-G745 PolarHBondContact O-N 2.86Å; G745-L747 PolarHBondContact O-N 3.48Å; G745-T944 CarbonylContact O-C 3.55Å; G745-T944 WeakPolarHBondContact O-CA 3.25Å; G745-A945 PolarHBondContact O-N 3.46Å
746Q81.6Confident86Confident85 Ų8560.3 Ų60.340%0.39733%0.334SS..EExtended strand (participates in β ladder)trans-67.8127-175.3-72.9-173.1100112K757 F942Q746-K757 HydrophobicContact CB-CB 4.14Å; Q746-K757 HydrophobicContact CB-CG 4.48Å; Q746-K757 PolarHBondContact O-N 2.99Å; Q746-K757 VanDerWaalsContact O-N 3.09Å; Q746-F942 HydrophobicContact CB-CB 4.42Å; Q746-F942 HydrophobicContact CB-CD1 4.49Å; Q746-F942 HydrophobicContact CG-CB 4.44Å
747L87.1Confident85.6Confident0 Ų062.4 Ų62.40%034%0.343CS..EExtended strand (participates in β ladder)trans-134.1153.2178.675.799.9000110.6A724 L725 I743 G745 I754 Y755 F942 K943 A945A724-L747 HydrophobicContact CB-CD2 3.73Å; L725-L747 HydrophobicContact CD2-CD1 3.63Å; L725-L747 HydrophobicContact CG-CD1 3.98Å; I743-L747 HydrophobicContact CD1-CB 4.06Å; I743-L747 HydrophobicContact CG2-CB 3.83Å; G745-L747 PolarHBondContact O-N 3.48Å; L747-I754 HydrophobicContact CD1-CG2 4.27Å; L747-Y755 CarbonylContact C-O 3.54Å; L747-Y755 WeakPolarHBondContact CA-O 3.31Å; L747-Y755 WeakPolarHBondContact CB-O 3.28Å; L747-F942 CarbonylContact O-C 3.56Å; L747-F942 WeakPolarHBondContact O-CA 3.48Å; L747-K943 PolarHBondContact N-O 2.93Å; L747-K943 PolarHBondContact O-N 3.12Å; L747-K943 VanDerWaalsContact O-O 3.07Å; L747-A945 HydrophobicContact CD2-CB 3.96Å
748G82.1Confident85.4Confident0 Ų064.8 Ų64.80%035%0.351CS..EExtended strand (participates in β ladder)trans-127.6143.9172.200000111.8Y755 F760G748-Y755 PolarHBondContact N-O 3.37Å; G748-Y755 PolarHBondContact O-N 3.34Å; G748-F760 VanDerWaalsContact CA-CD2 3.48Å
749D85.3Confident85.4Confident62 Ų6261.5 Ų61.533%0.33234%0.337SS..EExtended strand (participates in β ladder)trans-101.3122.9176.751.7-39.6000111.5L725 L753 F760 K943L725-D749 HydrophobicContact CD1-CB 3.96Å; L725-D749 HydrophobicContact CD2-CB 3.9Å; D749-L753 WeakPolarHBondContact CA-O 3.48Å; D749-F760 WeakPolarHBondContact O-CE2 3.43Å; D749-K943 WeakPolarHBondContact OD1-CE 3.28Å; D749-K943 IonicContact OD1-NZ 3.07Å; D749-K943 PolarHBondContact OD1-NZ 3.09Å; D749-K943 IonicContact OD2-NZ 2.79Å; D749-K943 PolarHBondContact OD2-NZ 3.15Å
750H80.7Confident85.2Confident58 Ų5859.9 Ų59.927%0.26933%0.325SS..EExtended strand (participates in β ladder)trans-132.5125.7174.1-163.172.7000110.1G752 L753 Y755 F760 L763H750-G752 PolarHBondContact O-N 3.22Å; H750-G752 VanDerWaalsContact O-N 3.08Å; H750-L753 PolarHBondContact N-O 2.81Å; H750-L753 PolarHBondContact O-N 3.06Å; H750-Y755 HydrophobicContact CB-CD2 4.28Å; H750-Y755 HydrophobicContact CB-CE2 3.88Å; H750-F760 HydrophobicContact CB-CE2 4.14Å; H750-L763 HydrophobicContact CB-CD2 3.81Å
751Q80.1Confident84.9Confident176 Ų17657.5 Ų57.582%0.82230%0.301SS*.THydrogen-bonded Turntrans51.832.2177.8-61.8175.814.500114.4L753Q751-L753 VanDerWaalsContact C-N 3.3Å; Q751-L753 PolarHBondContact O-N 2.95Å
752G75.7Confident84.8Confident65 Ų6557.3 Ų57.367%0.6730%0.298SS*.THydrogen-bonded Turntrans85.3-8.6-178.500000115.3H750H750-G752 PolarHBondContact O-N 3.22Å; H750-G752 VanDerWaalsContact O-N 3.08Å
753L83.9Confident84.5Confident88 Ų8857.9 Ų57.946%0.46130%0.303SS..EExtended strand (participates in β ladder)trans-92.7155.3173.5-63.7177.9000111.4D749 H750 Q751 Y755D749-L753 WeakPolarHBondContact CA-O 3.48Å; H750-L753 PolarHBondContact N-O 2.81Å; H750-L753 PolarHBondContact O-N 3.06Å; Q751-L753 VanDerWaalsContact C-N 3.3Å; Q751-L753 PolarHBondContact O-N 2.95Å; L753-Y755 HydrophobicContact CB-CE2 3.66Å; L753-Y755 WeakPolarHBondContact CD1-OH 3.32Å
754I87.4Confident84.3Confident9 Ų959.7 Ų59.75%0.04631%0.314CS..EExtended strand (participates in β ladder)trans-113.7136.4-177.849.9165.3000111.7L725 W729 L734 V735 S737 I743 L747L725-I754 HydrophobicContact CD1-CG2 3.6Å; L725-I754 HydrophobicContact CG-CG2 4.46Å; W729-I754 HydrophobicContact CH2-CD1 3.64Å; W729-I754 HydrophobicContact CH2-CG1 4.3Å; W729-I754 HydrophobicContact CH2-CG2 4.35Å; W729-I754 HydrophobicContact CZ2-CD1 4.29Å; W729-I754 HydrophobicContact CZ2-CG2 4.49Å; W729-I754 HydrophobicContact CZ3-CD1 3.77Å; L734-I754 HydrophobicContact CD1-CD1 3.66Å; L734-I754 HydrophobicContact CG-CD1 4.42Å; V735-I754 VanDerWaalsContact O-CD1 3.25Å; V735-I754 WeakPolarHBondContact O-CD1 3.21Å; V735-I754 WeakPolarHBondContact O-CG1 3.49Å; S737-I754 WeakPolarHBondContact CB-O 3.27Å; S737-I754 PolarHBondContact N-O 3.19Å; S737-I754 PolarHBondContact OG-N 2.78Å; S737-I754 PolarHBondContact OG-O 2.96Å; S737-I754 VanDerWaalsContact OG-O 3.08Å; I743-I754 HydrophobicContact CD1-CB 4.5Å; I743-I754 HydrophobicContact CD1-CD1 4.29Å; L747-I754 HydrophobicContact CD1-CG2 4.27Å
755Y90.2Very high84.5Confident30 Ų3052.8 Ų52.812%0.11829%0.288CS..EExtended strand (participates in β ladder)trans-128.6144.4-176.7-57.8-92.5000109.8K738 L747 G748 H750 L753 H759 F760 L763K738-Y755 HydrophobicContact CB-CD1 4.15Å; K738-Y755 HydrophobicContact CB-CE1 4.24Å; L747-Y755 CarbonylContact C-O 3.54Å; L747-Y755 WeakPolarHBondContact CA-O 3.31Å; L747-Y755 WeakPolarHBondContact CB-O 3.28Å; G748-Y755 PolarHBondContact N-O 3.37Å; G748-Y755 PolarHBondContact O-N 3.34Å; H750-Y755 HydrophobicContact CB-CD2 4.28Å; H750-Y755 HydrophobicContact CB-CE2 3.88Å; L753-Y755 HydrophobicContact CB-CE2 3.66Å; L753-Y755 WeakPolarHBondContact CD1-OH 3.32Å; Y755-H759 HydrophobicContact CD1-CB 4.21Å; Y755-F760 HydrophobicContact CD2-CD2 4.45Å; Y755-L763 HydrophobicContact CD2-CD2 4.25Å; Y755-L763 HydrophobicContact CE1-CD2 4.17Å; Y755-L763 HydrophobicContact CE2-CD2 3.83Å
756C90.1Very high84.6Confident22 Ų2253.4 Ų53.415%0.14929%0.289CS..EExtended strand (participates in β ladder)trans-63.7164.4163.764.30000109.8C736 I743 D758 H759 F760C736-C756 HydrophobicContact CB-CB 4.23Å; C736-C756 PolarHBondContact SG-N 2.88Å; C736-C756 VanDerWaalsContact SG-N 3.44Å; I743-C756 HydrophobicContact CG2-CB 4.37Å; C756-D758 VanDerWaalsContact C-N 3.32Å; C756-D758 PolarHBondContact O-N 3.17Å; C756-H759 PolarHBondContact O-N 3.1Å; C756-H759 PolarHBondContact SG-ND1 2.88Å; C756-F760 PolarHBondContact O-N 3.5Å
757K86.2Confident84.9Confident45 Ų4553.5 Ų53.520%0.19629%0.288CS..Hα-helixtrans-42.8-57.1-179.2-171.5-170.3175.560.20112.4Q746 H759 F760 E761 D776 F942Q746-K757 HydrophobicContact CB-CB 4.14Å; Q746-K757 HydrophobicContact CB-CG 4.48Å; Q746-K757 PolarHBondContact O-N 2.99Å; Q746-K757 VanDerWaalsContact O-N 3.09Å; K757-H759 PolarHBondContact O-N 3.26Å; K757-F760 WeakPolarHBondContact O-CB 3.35Å; K757-F760 PolarHBondContact O-N 3.24Å; K757-F760 VanDerWaalsContact O-N 3.09Å; K757-E761 WeakPolarHBondContact CE-OE1 3.5Å; K757-E761 HydrophobicContact CG-CG 4.39Å; K757-E761 IonicContact NZ-OE1 2.81Å; K757-E761 PolarHBondContact NZ-OE1 2.81Å; K757-E761 WeakPolarHBondContact O-CG 3.5Å; K757-E761 PolarHBondContact O-N 2.98Å; K757-D776 VanDerWaalsContact NZ-CG 3.25Å; K757-D776 IonicContact NZ-OD1 2.75Å; K757-D776 PolarHBondContact NZ-OD1 3.48Å; K757-D776 IonicContact NZ-OD2 2.81Å; K757-D776 PolarHBondContact NZ-OD2 3Å; K757-F942 HydrophobicContact CB-CE1 4.29Å; K757-F942 HydrophobicContact CG-CD1 4.27Å; K757-F942 HydrophobicContact CG-CE1 3.71Å; K757-F942 HydrophobicContact CG-CZ 3.98Å
758D87.9Confident85.1Confident109 Ų10953.6 Ų53.658%0.58329%0.288SS*.Hα-helixtrans-61.9-46.1-170.3-34.6-52.7000112.2C756 F760 E761 E762C756-D758 VanDerWaalsContact C-N 3.32Å; C756-D758 PolarHBondContact O-N 3.17Å; D758-F760 VanDerWaalsContact C-N 3.32Å; D758-F760 PolarHBondContact O-N 2.95Å; D758-E761 PolarHBondContact O-N 3.1Å; D758-E762 WeakPolarHBondContact O-CB 3.49Å; D758-E762 PolarHBondContact O-N 2.84Å
759H90.5Very high85.4Confident41 Ų4158 Ų5819%0.1931%0.312CS..Hα-helixtrans-71.1-25.4177.9-68.9128.4000113.1K738 C739 Y755 C756 K757 E762 L763K738-H759 HydrophobicContact CB-CB 4.31Å; K738-H759 HydrophobicContact CD-CB 4.24Å; K738-H759 VanDerWaalsContact CD-CD2 3.42Å; K738-H759 WeakPolarHBondContact CD-CD2 3.41Å; C739-H759 VanDerWaalsContact SG-CE1 3.55Å; Y755-H759 HydrophobicContact CD1-CB 4.21Å; C756-H759 PolarHBondContact O-N 3.1Å; C756-H759 PolarHBondContact SG-ND1 2.88Å; K757-H759 PolarHBondContact O-N 3.26Å; H759-E762 IonicContact CD2-OE2 3.88Å; H759-E762 PolarHBondContact CD2-OE2 3.45Å; H759-L763 VanDerWaalsContact O-CB 3.24Å; H759-L763 WeakPolarHBondContact O-CB 3.48Å; H759-L763 PolarHBondContact O-N 3.28Å
760F87.4Confident85.6Confident13 Ų1361.1 Ų61.16%0.05733%0.325CS..Hα-helixtrans-76-37.7171.4-169.4-105.4000111.9G748 D749 H750 Y755 C756 K757 D758 L763 V764 F942G748-F760 VanDerWaalsContact CA-CD2 3.48Å; D749-F760 WeakPolarHBondContact O-CE2 3.43Å; H750-F760 HydrophobicContact CB-CE2 4.14Å; Y755-F760 HydrophobicContact CD2-CD2 4.45Å; C756-F760 PolarHBondContact O-N 3.5Å; K757-F760 WeakPolarHBondContact O-CB 3.35Å; K757-F760 PolarHBondContact O-N 3.24Å; K757-F760 VanDerWaalsContact O-N 3.09Å; D758-F760 VanDerWaalsContact C-N 3.32Å; D758-F760 PolarHBondContact O-N 2.95Å; F760-L763 PolarHBondContact O-N 2.9Å; F760-V764 HydrophobicContact CD1-CG2 3.81Å; F760-V764 HydrophobicContact CD2-CG2 3.97Å; F760-V764 HydrophobicContact CE1-CG2 3.55Å; F760-V764 HydrophobicContact CE2-CG2 3.7Å; F760-V764 HydrophobicContact CG-CG2 4.05Å; F760-V764 HydrophobicContact CZ-CG2 3.5Å; F760-V764 VanDerWaalsContact O-CG2 3.31Å; F760-V764 WeakPolarHBondContact O-CG2 3.12Å; F760-V764 PolarHBondContact O-N 2.76Å; F760-F942 HydrophobicContact CB-CE1 4.2Å; F760-F942 HydrophobicContact CD1-CD1 4.09Å; F760-F942 AromaticContact CD1-CE1 3.53Å; F760-F942 HydrophobicContact CD1-CE1 3.53Å; F760-F942 HydrophobicContact CD1-CZ 4.06Å; F760-F942 HydrophobicContact CE1-CE1 4.35Å; F760-F942 HydrophobicContact CG-CE1 4.29Å
761E86.5Confident86.1Confident24 Ų2460.7 Ų60.711%0.11233%0.328CS..Hα-helixtrans-64.6-41.4173.7-73.1-174.2176.700112K757 D758 L763 G765 Y774 F942K757-E761 WeakPolarHBondContact CE-OE1 3.5Å; K757-E761 HydrophobicContact CG-CG 4.39Å; K757-E761 IonicContact NZ-OE1 2.81Å; K757-E761 PolarHBondContact NZ-OE1 2.81Å; K757-E761 WeakPolarHBondContact O-CG 3.5Å; K757-E761 PolarHBondContact O-N 2.98Å; D758-E761 PolarHBondContact O-N 3.1Å; E761-L763 VanDerWaalsContact C-N 3.32Å; E761-L763 PolarHBondContact O-N 3.12Å; E761-G765 VanDerWaalsContact O-CA 3.22Å; E761-G765 WeakPolarHBondContact O-CA 3.4Å; E761-G765 PolarHBondContact O-N 2.83Å; E761-Y774 HydrophobicContact CB-CD1 4.11Å; E761-Y774 HydrophobicContact CB-CD2 3.69Å; E761-Y774 HydrophobicContact CB-CE1 4.23Å; E761-Y774 HydrophobicContact CB-CE2 3.85Å; E761-Y774 HydrophobicContact CB-CG 3.82Å; E761-Y774 HydrophobicContact CG-CD2 4.26Å; E761-Y774 HydrophobicContact CG-CG 4.12Å; E761-Y774 WeakPolarHBondContact O-CE1 3.15Å; E761-Y774 VanDerWaalsContact O-CZ 3.29Å; E761-Y774 PolarHBondContact O-OH 3.39Å; E761-Y774 WeakPolarHBondContact OE2-CB 3.42Å; E761-Y774 VanDerWaalsContact OE2-CD2 3.23Å; E761-Y774 WeakPolarHBondContact OE2-CD2 3.06Å; E761-F942 HydrophobicContact CG-CE1 4.22Å; E761-F942 HydrophobicContact CG-CZ 3.57Å; E761-F942 WeakPolarHBondContact OE1-CZ 3.48Å
762E85.9Confident86.7Confident113 Ų11357.6 Ų57.653%0.52832%0.317SS..Hα-helixtrans-60.4-40.6172.1-166.6-165.7158.800112.2K738 D758 H759K738-E762 IonicContact NZ-OE1 3.66Å; K738-E762 PolarHBondContact NZ-OE1 3.2Å; K738-E762 IonicContact NZ-OE2 3.25Å; K738-E762 PolarHBondContact NZ-OE2 2.86Å; D758-E762 WeakPolarHBondContact O-CB 3.49Å; D758-E762 PolarHBondContact O-N 2.84Å; H759-E762 IonicContact CD2-OE2 3.88Å; H759-E762 PolarHBondContact CD2-OE2 3.45Å
763L84.1Confident87.2Confident85 Ų8560.7 Ų60.745%0.44531%0.314SS..Hα-helixtrans-79.2-39.6-174.6-171.365.7000113.9H750 Y755 H759 F760 E761H750-L763 HydrophobicContact CB-CD2 3.81Å; Y755-L763 HydrophobicContact CD2-CD2 4.25Å; Y755-L763 HydrophobicContact CE1-CD2 4.17Å; Y755-L763 HydrophobicContact CE2-CD2 3.83Å; H759-L763 VanDerWaalsContact O-CB 3.24Å; H759-L763 WeakPolarHBondContact O-CB 3.48Å; H759-L763 PolarHBondContact O-N 3.28Å; F760-L763 PolarHBondContact O-N 2.9Å; E761-L763 VanDerWaalsContact C-N 3.32Å; E761-L763 PolarHBondContact O-N 3.12Å
764V82.6Confident87.2Confident43 Ų4359.8 Ų59.826%0.26131%0.305SS..Hα-helixtrans-140.31.5-173.3-600000115.6F760 Q940F760-V764 HydrophobicContact CD1-CG2 3.81Å; F760-V764 HydrophobicContact CD2-CG2 3.97Å; F760-V764 HydrophobicContact CE1-CG2 3.55Å; F760-V764 HydrophobicContact CE2-CG2 3.7Å; F760-V764 HydrophobicContact CG-CG2 4.05Å; F760-V764 HydrophobicContact CZ-CG2 3.5Å; F760-V764 VanDerWaalsContact O-CG2 3.31Å; F760-V764 WeakPolarHBondContact O-CG2 3.12Å; F760-V764 PolarHBondContact O-N 2.76Å; V764-Q940 PolarHBondContact O-NE2 2.84Å
765G78.2Confident86.6Confident24 Ų2459.6 Ų59.625%0.24730%0.304CS..PPolyproline II helixtrans-69.3144.8-173.400000114.1E761E761-G765 VanDerWaalsContact O-CA 3.22Å; E761-G765 WeakPolarHBondContact O-CA 3.4Å; E761-G765 PolarHBondContact O-N 2.83Å
766T83.1Confident85.4Confident30 Ų3062.7 Ų62.718%0.18432%0.322CS..PPolyproline II helixtrans-99125173.4-60.70000109.7Y774 I775 F779 N786 Q940T766-Y774 WeakPolarHBondContact O-CA 3.39Å; T766-I775 WeakPolarHBondContact O-CG1 3.24Å; T766-I775 PolarHBondContact O-N 2.82Å; T766-F779 HydrophobicContact CG2-CD1 4.14Å; T766-F779 HydrophobicContact CG2-CE1 4.32Å; T766-F779 HydrophobicContact CG2-CG 4.31Å; T766-N786 HydrophobicContact CG2-CB 4.15Å; T766-Q940 VanDerWaalsContact N-NE2 3.13Å; T766-Q940 PolarHBondContact OG1-NE2 3.46Å
767K88.3Confident84.1Confident87 Ų8763.1 Ų63.138%0.37833%0.33SS..BIsolated β-bridgetrans-85.3151174.2-64.9-173.1178.7-173.50111.7N772 Q773 Y774K767-N772 WeakPolarHBondContact CD-OD1 3.31Å; K767-Q773 CarbonylContact C-O 3.56Å; K767-Q773 VanDerWaalsContact CA-O 3.3Å; K767-Q773 WeakPolarHBondContact CA-O 3.26Å; K767-Y774 HydrophobicContact CD-CE1 4.2Å; K767-Y774 VanDerWaalsContact CE-CE1 3.42Å; K767-Y774 VanDerWaalsContact CE-OH 3.26Å; K767-Y774 WeakPolarHBondContact CE-OH 3.34Å; K767-Y774 HydrophobicContact CG-CD1 3.63Å; K767-Y774 HydrophobicContact CG-CE1 3.64Å; K767-Y774 HydrophobicContact CG-CG 4.23Å
768C90.2Very high83Confident1 Ų164.9 Ų64.91%0.00734%0.34CS..PPolyproline II helixtrans-81.8124.1171.9178.20000110.6Q770 C771 N772 Q773 I775 N786 C788C768-Q770 PolarHBondContact O-N 3.17Å; C768-C771 WeakPolarHBondContact CB-SG 3.37Å; C768-C771 PolarHBondContact O-N 2.81Å; C768-C771 VanDerWaalsContact SG-SG 3.63Å; C768-N772 VanDerWaalsContact O-CA 3.28Å; C768-N772 WeakPolarHBondContact O-CA 3.31Å; C768-N772 PolarHBondContact O-N 3.07Å; C768-Q773 PolarHBondContact N-O 2.9Å; C768-I775 HydrophobicContact CB-CD1 3.83Å; C768-I775 HydrophobicContact CB-CG1 3.82Å; C768-N786 WeakPolarHBondContact CA-O 3.47Å; C768-C788 HydrophobicContact CB-CB 4.35Å; C768-C788 PolarHBondContact SG-N 2.78Å; C768-C788 VanDerWaalsContact SG-N 3.37Å; C768-C788 VanDerWaalsContact SG-SG 3.65Å
769D90Very high82Confident94 Ų9461.9 Ų61.950%0.50332%0.322SS..THydrogen-bonded Turntrans-65.2-9.3-178.8-62.7-37.5000113.6K785 N786D769-K785 HydrophobicContact CB-CB 4.2Å; D769-K785 HydrophobicContact CB-CG 4.43Å; D769-K785 WeakPolarHBondContact OD2-CA 3.43Å; D769-K785 WeakPolarHBondContact OD2-CB 3.36Å; D769-N786 PolarHBondContact N-O 3.37Å; D769-N786 PolarHBondContact OD2-N 2.82Å
770Q89.4Confident81.2Confident127 Ų12761.3 Ų61.359%0.59332%0.32SS*.THydrogen-bonded Turntrans-105.1-28.7-179.2-170.56528.900114.2C768 L787 C791C768-Q770 PolarHBondContact O-N 3.17Å; Q770-L787 HydrophobicContact CB-CD2 3.78Å; Q770-C791 HydrophobicContact CB-CB 3.85Å; Q770-C791 HydrophobicContact CG-CB 4Å
771C91.4Very high80.7Confident49 Ų4966 Ų6633%0.33134%0.341SS..THydrogen-bonded Turntrans-125.8-2-179.368.80000114.8C768 Q773C768-C771 WeakPolarHBondContact CB-SG 3.37Å; C768-C771 PolarHBondContact O-N 2.81Å; C768-C771 VanDerWaalsContact SG-SG 3.63Å; C771-Q773 HydrophobicContact CB-CG 4.46Å; C771-Q773 PolarHBondContact O-N 2.95Å; C771-Q773 PolarHBondContact O-NE2 2.98Å
772N90.8Very high80.1Confident111 Ų11165.2 Ų65.259%0.59434%0.338SS*.  trans56.29.5179.7-155.417.8000115.7K767 C768K767-N772 WeakPolarHBondContact CD-OD1 3.31Å; C768-N772 VanDerWaalsContact O-CA 3.28Å; C768-N772 WeakPolarHBondContact O-CA 3.31Å; C768-N772 PolarHBondContact O-N 3.07Å
773Q87Confident79.7Confident129 Ų12963.1 Ų63.160%0.60333%0.33SS*.SBendtrans-81.6152.8171.5-53.5-48.3-62.100110.2K767 C768 C771K767-Q773 CarbonylContact C-O 3.56Å; K767-Q773 VanDerWaalsContact CA-O 3.3Å; K767-Q773 WeakPolarHBondContact CA-O 3.26Å; C768-Q773 PolarHBondContact N-O 2.9Å; C771-Q773 HydrophobicContact CB-CG 4.46Å; C771-Q773 PolarHBondContact O-N 2.95Å; C771-Q773 PolarHBondContact O-NE2 2.98Å
774Y84.5Confident79.4Confident70 Ų7061.8 Ų61.828%0.27534%0.336SS..BIsolated β-bridgetrans-64142.9167-68.2-72.5000110.7E761 T766 K767E761-Y774 HydrophobicContact CB-CD1 4.11Å; E761-Y774 HydrophobicContact CB-CD2 3.69Å; E761-Y774 HydrophobicContact CB-CE1 4.23Å; E761-Y774 HydrophobicContact CB-CE2 3.85Å; E761-Y774 HydrophobicContact CB-CG 3.82Å; E761-Y774 HydrophobicContact CG-CD2 4.26Å; E761-Y774 HydrophobicContact CG-CG 4.12Å; E761-Y774 WeakPolarHBondContact O-CE1 3.15Å; E761-Y774 VanDerWaalsContact O-CZ 3.29Å; E761-Y774 PolarHBondContact O-OH 3.39Å; E761-Y774 WeakPolarHBondContact OE2-CB 3.42Å; E761-Y774 VanDerWaalsContact OE2-CD2 3.23Å; E761-Y774 WeakPolarHBondContact OE2-CD2 3.06Å; T766-Y774 WeakPolarHBondContact O-CA 3.39Å; K767-Y774 HydrophobicContact CD-CE1 4.2Å; K767-Y774 VanDerWaalsContact CE-CE1 3.42Å; K767-Y774 VanDerWaalsContact CE-OH 3.26Å; K767-Y774 WeakPolarHBondContact CE-OH 3.34Å; K767-Y774 HydrophobicContact CG-CD1 3.63Å; K767-Y774 HydrophobicContact CG-CE1 3.64Å; K767-Y774 HydrophobicContact CG-CG 4.23Å
775I74.2Confident79.4Confident5 Ų563.9 Ų63.93%0.02634%0.342CS..  trans-95.2102.1-176.3-53.3178.3000109.2T766 C768 G777 F779 C788T766-I775 WeakPolarHBondContact O-CG1 3.24Å; T766-I775 PolarHBondContact O-N 2.82Å; C768-I775 HydrophobicContact CB-CD1 3.83Å; C768-I775 HydrophobicContact CB-CG1 3.82Å; I775-G777 PolarHBondContact O-N 2.85Å; I775-F779 HydrophobicContact CB-CB 4.33Å; I775-F779 HydrophobicContact CD1-CB 3.38Å; I775-F779 HydrophobicContact CD1-CG 4.46Å; I775-F779 HydrophobicContact CG1-CB 4.44Å; I775-F779 HydrophobicContact CG2-CB 3.99Å; I775-C788 HydrophobicContact CD1-CB 4.25Å; I775-C788 HydrophobicContact CG1-CB 4.02Å; I775-C788 HydrophobicContact CG2-CB 3.92Å
776D65.2Low79.7Confident94 Ų9464.4 Ų64.450%0.50334%0.339SS..SBendtrans-58.1110.6169.8-96.8-44.8000110.8K757 M778 F942K757-D776 VanDerWaalsContact NZ-CG 3.25Å; K757-D776 IonicContact NZ-OD1 2.75Å; K757-D776 PolarHBondContact NZ-OD1 3.48Å; K757-D776 IonicContact NZ-OD2 2.81Å; K757-D776 PolarHBondContact NZ-OD2 3Å; D776-M778 PolarHBondContact O-N 3.48Å; D776-F942 WeakPolarHBondContact OD1-CD2 3.27Å; D776-F942 VanDerWaalsContact OD1-CE2 3.23Å; D776-F942 WeakPolarHBondContact OD1-CE2 3.28Å
777G63.1Low79.8Confident31 Ų3163.8 Ų63.832%0.3234%0.335SS..SBendtrans87-10117300000115.4I775I775-G777 PolarHBondContact O-N 2.85Å
778M62.8Low79.5Confident83 Ų8360.2 Ų60.241%0.40932%0.321SS..  trans-110.6119.4-169.9-75.4178.662.600112D776 F933D776-M778 PolarHBondContact O-N 3.48Å; M778-F933 HydrophobicContact CE-CD2 4.17Å; M778-F933 HydrophobicContact CE-CE2 4.13Å; M778-F933 HydrophobicContact CE-CG 4.5Å; M778-F933 HydrophobicContact CE-CZ 4.43Å; M778-F933 HydrophobicContact SD-CE2 4.47Å; M778-F933 HydrophobicContact SD-CZ 4.28Å
779F67.6Low79Confident45 Ų4563.4 Ų63.420%0.19734%0.341CS..  trans-93.8148.4169.766.5-90.6000111.9T766 I775 K781 N786T766-F779 HydrophobicContact CG2-CD1 4.14Å; T766-F779 HydrophobicContact CG2-CE1 4.32Å; T766-F779 HydrophobicContact CG2-CG 4.31Å; I775-F779 HydrophobicContact CB-CB 4.33Å; I775-F779 HydrophobicContact CD1-CB 3.38Å; I775-F779 HydrophobicContact CD1-CG 4.46Å; I775-F779 HydrophobicContact CG1-CB 4.44Å; I775-F779 HydrophobicContact CG2-CB 3.99Å; F779-K781 HydrophobicContact CE2-CB 4.46Å; F779-N786 HydrophobicContact CD2-CB 3.88Å; F779-N786 HydrophobicContact CE2-CB 4.44Å; F779-N786 WeakPolarHBondContact CE2-OD1 3.38Å; F779-N786 HydrophobicContact CG-CB 4.48Å
780L72.3Confident78.8Confident30 Ų3063.4 Ų63.416%0.15735%0.345CS..EExtended strand (participates in β ladder)trans-98.4116.2176.2-63.4169.3000108.4V782 L787 F792 Y930L780-V782 HydrophobicContact CB-CG2 4.21Å; L780-V782 PolarHBondContact O-N 3.21Å; L780-L787 PolarHBondContact N-O 3.32Å; L780-L787 PolarHBondContact O-N 2.98Å; L780-F792 HydrophobicContact CD1-CB 3.62Å; L780-F792 HydrophobicContact CD1-CD1 3.61Å; L780-F792 HydrophobicContact CD1-CG 3.86Å; L780-Y930 HydrophobicContact CD2-CE1 4.22Å
781K76.8Confident78.9Confident111 Ų11158.6 Ų58.648%0.48333%0.325SS..EExtended strand (participates in β ladder)trans-89.6101.5175.1-166.4162.5-171.3168.10110.8F779 G784 K785F779-K781 HydrophobicContact CE2-CB 4.46Å; K781-G784 VanDerWaalsContact CE-O 3.24Å; K781-G784 WeakPolarHBondContact CE-O 3.33Å; K781-K785 CarbonylContact C-O 3.16Å; K781-K785 VanDerWaalsContact CA-O 3.29Å; K781-K785 WeakPolarHBondContact CA-O 3.41Å
782V75.4Confident78.8Confident8 Ų856.5 Ų56.55%0.04831%0.31CS..EExtended strand (participates in β ladder)trans-126.1128.3-173.9-175.70000109.6L780 G784 K785 L787 F792 Y806L780-V782 HydrophobicContact CB-CG2 4.21Å; L780-V782 PolarHBondContact O-N 3.21Å; V782-G784 PolarHBondContact O-N 2.99Å; V782-G784 VanDerWaalsContact O-N 3.1Å; V782-K785 PolarHBondContact N-O 3.39Å; V782-K785 WeakPolarHBondContact O-CB 3.32Å; V782-K785 PolarHBondContact O-N 2.97Å; V782-L787 HydrophobicContact CB-CD1 4.48Å; V782-F792 HydrophobicContact CB-CE2 4.35Å; V782-F792 HydrophobicContact CG1-CE2 3.93Å; V782-F792 HydrophobicContact CG2-CD2 4.09Å; V782-F792 HydrophobicContact CG2-CE2 3.86Å; V782-F792 HydrophobicContact CG2-CZ 4.26Å; V782-Y806 HydrophobicContact CG1-CE2 3.97Å
783N76Confident78.8Confident69 Ų6955.8 Ų55.837%0.36930%0.299SS..THydrogen-bonded Turntrans49.239.5178.1-58.4-1000113.2K785 G811N783-K785 VanDerWaalsContact C-N 3.29Å; N783-K785 PolarHBondContact O-N 3.45Å; N783-G811 PolarHBondContact ND2-O 3.25Å
784G78.9Confident79Confident56 Ų5649.7 Ų49.758%0.57727%0.271SS*.THydrogen-bonded Turntrans88.4-31-176.700000115K781 V782K781-G784 VanDerWaalsContact CE-O 3.24Å; K781-G784 WeakPolarHBondContact CE-O 3.33Å; V782-G784 PolarHBondContact O-N 2.99Å; V782-G784 VanDerWaalsContact O-N 3.1Å
785K83.2Confident79.3Confident87 Ų8753.1 Ų53.138%0.37829%0.288SS..EExtended strand (participates in β ladder)trans-77.3147.6-176.2-59.7177.8-177174.50112.7D769 K781 V782 N783 L787D769-K785 HydrophobicContact CB-CB 4.2Å; D769-K785 HydrophobicContact CB-CG 4.43Å; D769-K785 WeakPolarHBondContact OD2-CA 3.43Å; D769-K785 WeakPolarHBondContact OD2-CB 3.36Å; K781-K785 CarbonylContact C-O 3.16Å; K781-K785 VanDerWaalsContact CA-O 3.29Å; K781-K785 WeakPolarHBondContact CA-O 3.41Å; V782-K785 PolarHBondContact N-O 3.39Å; V782-K785 WeakPolarHBondContact O-CB 3.32Å; V782-K785 PolarHBondContact O-N 2.97Å; N783-K785 VanDerWaalsContact C-N 3.29Å; N783-K785 PolarHBondContact O-N 3.45Å; K785-L787 HydrophobicContact CB-CD2 4.37Å; K785-L787 HydrophobicContact CB-CG 4.41Å
786N84Confident80.1Confident35 Ų3556 Ų5619%0.18731%0.307CS..EExtended strand (participates in β ladder)trans-95.4115.8166.9-50-55.3000108.9T766 C768 D769 F779T766-N786 HydrophobicContact CG2-CB 4.15Å; C768-N786 WeakPolarHBondContact CA-O 3.47Å; D769-N786 PolarHBondContact N-O 3.37Å; D769-N786 PolarHBondContact OD2-N 2.82Å; F779-N786 HydrophobicContact CD2-CB 3.88Å; F779-N786 HydrophobicContact CE2-CB 4.44Å; F779-N786 WeakPolarHBondContact CE2-OD1 3.38Å; F779-N786 HydrophobicContact CG-CB 4.48Å
787L84.9Confident81.4Confident17 Ų1754 Ų549%0.08930%0.3CS..EExtended strand (participates in β ladder)trans-114.8139.3-179.6-59.4177.5000110.5Q770 L780 V782 K785 F792Q770-L787 HydrophobicContact CB-CD2 3.78Å; L780-L787 PolarHBondContact N-O 3.32Å; L780-L787 PolarHBondContact O-N 2.98Å; V782-L787 HydrophobicContact CB-CD1 4.48Å; K785-L787 HydrophobicContact CB-CD2 4.37Å; K785-L787 HydrophobicContact CB-CG 4.41Å; L787-F792 HydrophobicContact CB-CB 4.5Å; L787-F792 HydrophobicContact CD1-CB 4.37Å; L787-F792 HydrophobicContact CD1-CD2 4.07Å
788C82.1Confident82.7Confident13 Ų1357.9 Ų57.99%0.08831%0.313CS..  trans-70.8157.4163.363.70000110C768 I775 T790 C791 F792C768-C788 HydrophobicContact CB-CB 4.35Å; C768-C788 PolarHBondContact SG-N 2.78Å; C768-C788 VanDerWaalsContact SG-N 3.37Å; C768-C788 VanDerWaalsContact SG-SG 3.65Å; I775-C788 HydrophobicContact CD1-CB 4.25Å; I775-C788 HydrophobicContact CG1-CB 4.02Å; I775-C788 HydrophobicContact CG2-CB 3.92Å; C788-T790 PolarHBondContact O-N 2.9Å; C788-T790 VanDerWaalsContact O-N 3.17Å; C788-T790 PolarHBondContact SG-OG1 3.01Å; C788-T790 VanDerWaalsContact SG-OG1 3.39Å; C788-C791 PolarHBondContact O-N 3.16Å; C788-C791 VanDerWaalsContact SG-CB 3.58Å; C788-C791 PolarHBondContact SG-SG 2.86Å; C788-F792 PolarHBondContact O-N 2.8Å
789P80.4Confident83.9Confident68 Ų6860 Ų6044%0.44232%0.322SS..G310 helixtrans-53-39.6-179.3-28.736.2000113.5C791 F792 V800P789-C791 VanDerWaalsContact C-N 3.27Å; P789-C791 PolarHBondContact O-N 3.35Å; P789-F792 PolarHBondContact O-N 3.17Å; P789-V800 WeakPolarHBondContact O-CG1 3.1Å
790T85.7Confident84.8Confident93 Ų9359.8 Ų59.857%0.57133%0.325SS*.G310 helixtrans-74.3-10.5-179.552.80000114.8C788 R793C788-T790 PolarHBondContact O-N 2.9Å; C788-T790 VanDerWaalsContact O-N 3.17Å; C788-T790 PolarHBondContact SG-OG1 3.01Å; C788-T790 VanDerWaalsContact SG-OG1 3.39Å; T790-R793 PolarHBondContact O-NE 3.11Å; T790-R793 PolarHBondContact O-NH2 3.02Å; T790-R793 VanDerWaalsContact O-NH2 3.16Å
791C90Very high85.3Confident27 Ų2759.1 Ų59.118%0.18232%0.321CS..G310 helixtrans-103.3-12.5173.9-76.80000113.8Q770 C788 P789 R793Q770-C791 HydrophobicContact CB-CB 3.85Å; Q770-C791 HydrophobicContact CG-CB 4Å; C788-C791 PolarHBondContact O-N 3.16Å; C788-C791 VanDerWaalsContact SG-CB 3.58Å; C788-C791 PolarHBondContact SG-SG 2.86Å; P789-C791 VanDerWaalsContact C-N 3.27Å; P789-C791 PolarHBondContact O-N 3.35Å; C791-R793 PolarHBondContact O-N 3.25Å
792F89.9Confident84.7Confident5 Ų561.3 Ų61.32%0.02233%0.333CS..  trans-77.690.7174-178-132.6000110L780 V782 L787 C788 P789 L801 Y806 Y930L780-F792 HydrophobicContact CD1-CB 3.62Å; L780-F792 HydrophobicContact CD1-CD1 3.61Å; L780-F792 HydrophobicContact CD1-CG 3.86Å; V782-F792 HydrophobicContact CB-CE2 4.35Å; V782-F792 HydrophobicContact CG1-CE2 3.93Å; V782-F792 HydrophobicContact CG2-CD2 4.09Å; V782-F792 HydrophobicContact CG2-CE2 3.86Å; V782-F792 HydrophobicContact CG2-CZ 4.26Å; L787-F792 HydrophobicContact CB-CB 4.5Å; L787-F792 HydrophobicContact CD1-CB 4.37Å; L787-F792 HydrophobicContact CD1-CD2 4.07Å; C788-F792 PolarHBondContact O-N 2.8Å; P789-F792 PolarHBondContact O-N 3.17Å; F792-L801 HydrophobicContact CD1-CB 3.59Å; F792-L801 WeakPolarHBondContact CD1-O 3.41Å; F792-L801 HydrophobicContact CD2-CD1 4.1Å; F792-L801 HydrophobicContact CE1-CB 3.43Å; F792-L801 VanDerWaalsContact CE1-CB 3.43Å; F792-L801 HydrophobicContact CE1-CD1 4.17Å; F792-L801 HydrophobicContact CE1-CG 4.45Å; F792-L801 WeakPolarHBondContact CE1-O 3.12Å; F792-L801 HydrophobicContact CE2-CB 4.36Å; F792-L801 HydrophobicContact CE2-CD1 3.63Å; F792-L801 HydrophobicContact CG-CB 4.16Å; F792-L801 HydrophobicContact CZ-CB 3.85Å; F792-L801 HydrophobicContact CZ-CD1 3.68Å; F792-L801 HydrophobicContact CZ-CG 4.43Å; F792-L801 PolarHBondContact O-N 3.36Å; F792-Y806 HydrophobicContact CE2-CD2 4.42Å; F792-Y806 AromaticContact CZ-CD1 3.97Å; F792-Y806 HydrophobicContact CZ-CD1 3.97Å; F792-Y806 HydrophobicContact CZ-CD2 4.04Å; F792-Y806 HydrophobicContact CZ-CE1 4.26Å; F792-Y806 HydrophobicContact CZ-CE2 4.31Å; F792-Y806 AromaticContact CZ-CG 3.86Å; F792-Y806 HydrophobicContact CZ-CG 3.86Å; F792-Y930 HydrophobicContact CD1-CE2 4.45Å; F792-Y930 AromaticContact CE1-CE2 3.88Å; F792-Y930 HydrophobicContact CE1-CE2 3.88Å
793R90.6Very high83.8Confident95 Ų9564.3 Ų64.336%0.35837%0.366SS..BIsolated β-bridgetrans-123155.9-170.3-70.3175.7179.3-92-4.9112.9T790 C791 F795 N798 E799 V800T790-R793 PolarHBondContact O-NE 3.11Å; T790-R793 PolarHBondContact O-NH2 3.02Å; T790-R793 VanDerWaalsContact O-NH2 3.16Å; C791-R793 PolarHBondContact O-N 3.25Å; R793-F795 PolarHBondContact O-N 3.09Å; R793-N798 VanDerWaalsContact CD-O 3.29Å; R793-N798 WeakPolarHBondContact CD-O 3.18Å; R793-N798 WeakPolarHBondContact CD-OD1 3.14Å; R793-N798 WeakPolarHBondContact CG-O 3.34Å; R793-N798 PolarHBondContact NH1-O 2.92Å; R793-E799 CarbonylContact C-O 3.56Å; R793-E799 VanDerWaalsContact CA-O 3.22Å; R793-E799 WeakPolarHBondContact CA-O 3.31Å; R793-V800 HydrophobicContact CG-CG2 4.28Å
794C92Very high83.1Confident1 Ų162.7 Ų62.71%0.00737%0.366CS..  trans-71.8115.4172178.10000110.1C796 C797 N798 E799 L801 S813 C815C794-C796 PolarHBondContact O-N 2.79Å; C794-C797 VanDerWaalsContact CB-SG 3.58Å; C794-C797 PolarHBondContact O-N 3.47Å; C794-C797 PolarHBondContact SG-SG 3.46Å; C794-N798 VanDerWaalsContact O-CA 3.3Å; C794-N798 WeakPolarHBondContact O-CA 3.2Å; C794-N798 PolarHBondContact O-N 3.26Å; C794-E799 PolarHBondContact N-O 3.11Å; C794-L801 HydrophobicContact CB-CD2 4Å; C794-L801 HydrophobicContact CB-CG 4.34Å; C794-S813 CarbonylContact C-O 3.59Å; C794-S813 WeakPolarHBondContact CA-O 3.14Å; C794-C815 HydrophobicContact CB-CB 4.08Å; C794-C815 PolarHBondContact SG-N 2.85Å
795F90.6Very high82.6Confident143 Ų14365.1 Ų65.163%0.62736%0.36SS*.THydrogen-bonded Turntrans-54.6-28.3177.7-178.9-93000113.8R793 E812 S813 I814R793-F795 PolarHBondContact O-N 3.09Å; F795-E812 HydrophobicContact CB-CB 3.86Å; F795-E812 HydrophobicContact CB-CG 4.44Å; F795-E812 HydrophobicContact CD1-CB 4.39Å; F795-E812 HydrophobicContact CD2-CB 3.98Å; F795-E812 HydrophobicContact CD2-CG 3.6Å; F795-E812 HydrophobicContact CE2-CG 3.95Å; F795-E812 HydrophobicContact CG-CB 3.82Å; F795-E812 HydrophobicContact CG-CG 3.96Å; F795-S813 PolarHBondContact N-O 3.25Å; F795-I814 HydrophobicContact CB-CG2 4.21Å
796C89.8Confident82.7Confident64 Ų6461.7 Ų61.743%0.43235%0.345SS..THydrogen-bonded Turntrans-88.9-18.8-178-66.60000115.6C794 I814 C818C794-C796 PolarHBondContact O-N 2.79Å; C796-I814 HydrophobicContact CB-CG2 4.47Å; C796-C818 HydrophobicContact CB-CB 3.56Å
797C92.5Very high82.7Confident54 Ų5460.5 Ų60.537%0.36534%0.338SS..THydrogen-bonded Turntrans-141.45.8-177.371.50000114.7C794 E799C794-C797 VanDerWaalsContact CB-SG 3.58Å; C794-C797 PolarHBondContact O-N 3.47Å; C794-C797 PolarHBondContact SG-SG 3.46Å; C797-E799 PolarHBondContact O-N 2.98Å
798N91.7Very high82.7Confident111 Ų11164.8 Ų64.859%0.59436%0.358SS*.  trans57.81.5-179.8-154.427.8000116.8R793 C794R793-N798 VanDerWaalsContact CD-O 3.29Å; R793-N798 WeakPolarHBondContact CD-O 3.18Å; R793-N798 WeakPolarHBondContact CD-OD1 3.14Å; R793-N798 WeakPolarHBondContact CG-O 3.34Å; R793-N798 PolarHBondContact NH1-O 2.92Å; C794-N798 VanDerWaalsContact O-CA 3.3Å; C794-N798 WeakPolarHBondContact O-CA 3.2Å; C794-N798 PolarHBondContact O-N 3.26Å
799E88.2Confident82.6Confident128 Ų12867 Ų6760%0.59837%0.366SS*.  trans-64.9145.7175.2-67.9-58.5159.300112.5R793 C794 C797R793-E799 CarbonylContact C-O 3.56Å; R793-E799 VanDerWaalsContact CA-O 3.22Å; R793-E799 WeakPolarHBondContact CA-O 3.31Å; C794-E799 PolarHBondContact N-O 3.11Å; C797-E799 PolarHBondContact O-N 2.98Å
800V85.9Confident82.7Confident41 Ų4171.4 Ų71.425%0.24839%0.386CS..BIsolated β-bridgetrans-68.6132.7176.1-172.90000109.6P789 R793 E802P789-V800 WeakPolarHBondContact O-CG1 3.1Å; R793-V800 HydrophobicContact CG-CG2 4.28Å; V800-E802 VanDerWaalsContact C-N 3.35Å; V800-E802 HydrophobicContact CB-CG 4.15Å; V800-E802 HydrophobicContact CG1-CG 3.65Å; V800-E802 PolarHBondContact O-N 3.34Å; V800-E802 VanDerWaalsContact O-N 3.11Å
801L82.2Confident82.4Confident16 Ų1668.6 Ų68.68%0.08438%0.375CS..  trans-86.175-179-70172.1000109.9F792 C794 C815 Y930F792-L801 HydrophobicContact CD1-CB 3.59Å; F792-L801 WeakPolarHBondContact CD1-O 3.41Å; F792-L801 HydrophobicContact CD2-CD1 4.1Å; F792-L801 HydrophobicContact CE1-CB 3.43Å; F792-L801 VanDerWaalsContact CE1-CB 3.43Å; F792-L801 HydrophobicContact CE1-CD1 4.17Å; F792-L801 HydrophobicContact CE1-CG 4.45Å; F792-L801 WeakPolarHBondContact CE1-O 3.12Å; F792-L801 HydrophobicContact CE2-CB 4.36Å; F792-L801 HydrophobicContact CE2-CD1 3.63Å; F792-L801 HydrophobicContact CG-CB 4.16Å; F792-L801 HydrophobicContact CZ-CB 3.85Å; F792-L801 HydrophobicContact CZ-CD1 3.68Å; F792-L801 HydrophobicContact CZ-CG 4.43Å; F792-L801 PolarHBondContact O-N 3.36Å; C794-L801 HydrophobicContact CB-CD2 4Å; C794-L801 HydrophobicContact CB-CG 4.34Å; L801-C815 HydrophobicContact CD2-CB 3.59Å; L801-Y930 WeakPolarHBondContact O-CE2 3.38Å; L801-Y930 PolarHBondContact O-OH 3.16Å
802E65.2Low82.2Confident156 Ų15670.8 Ų70.873%0.72938%0.383SS*.  trans-87.6135-179.7-58.1-170.1170.800112.6V800 G804V800-E802 VanDerWaalsContact C-N 3.35Å; V800-E802 HydrophobicContact CB-CG 4.15Å; V800-E802 HydrophobicContact CG1-CG 3.65Å; V800-E802 PolarHBondContact O-N 3.34Å; V800-E802 VanDerWaalsContact O-N 3.11Å; E802-G804 PolarHBondContact O-N 3.42Å
803G55.9Low82.1Confident72 Ų7271 Ų7174%0.74239%0.385SS*.SBendtrans62.76.8155.800000119.2
804G60.5Low82Confident35 Ų3566.6 Ų66.636%0.36137%0.369SS..SBendtrans-126.6-166.3-168.400000116.3E802 Y930E802-G804 PolarHBondContact O-N 3.42Å; G804-Y930 WeakPolarHBondContact O-CB 3.24Å; G804-Y930 WeakPolarHBondContact O-CD2 3.42Å
805K69.3Low81.9Confident107 Ų10767.6 Ų67.647%0.46538%0.375SS..EExtended strand (participates in β ladder)trans-78.2137.4164.9-70.8170-178.31700109.1F807 T927 L929K805-F807 HydrophobicContact CB-CE2 4.29Å; K805-F807 HydrophobicContact CB-CZ 4.28Å; K805-T927 HydrophobicContact CD-CG2 4Å; K805-T927 HydrophobicContact CG-CG2 4.22Å; K805-L929 HydrophobicContact CG-CD2 4.03Å
806Y84.5Confident81.8Confident14 Ų1465 Ų656%0.05537%0.365CS..EExtended strand (participates in β ladder)trans-119.7166165.273.3-77000109.6V782 F792 L928V782-Y806 HydrophobicContact CG1-CE2 3.97Å; F792-Y806 HydrophobicContact CE2-CD2 4.42Å; F792-Y806 AromaticContact CZ-CD1 3.97Å; F792-Y806 HydrophobicContact CZ-CD1 3.97Å; F792-Y806 HydrophobicContact CZ-CD2 4.04Å; F792-Y806 HydrophobicContact CZ-CE1 4.26Å; F792-Y806 HydrophobicContact CZ-CE2 4.31Å; F792-Y806 AromaticContact CZ-CG 3.86Å; F792-Y806 HydrophobicContact CZ-CG 3.86Å; Y806-L928 HydrophobicContact CD1-CB 4.13Å; Y806-L928 WeakPolarHBondContact CD1-O 3.3Å; Y806-L928 HydrophobicContact CD2-CB 4.23Å; Y806-L928 HydrophobicContact CD2-CD1 4.36Å; Y806-L928 HydrophobicContact CE1-CB 3.68Å; Y806-L928 HydrophobicContact CE2-CB 3.81Å; Y806-L928 HydrophobicContact CE2-CD1 3.55Å; Y806-L928 HydrophobicContact CE2-CG 4.33Å; Y806-L928 HydrophobicContact CG-CB 4.38Å; Y806-L928 PolarHBondContact N-O 2.63Å; Y806-L928 VanDerWaalsContact N-O 3.17Å; Y806-L928 PolarHBondContact O-N 2.73Å
807F84.6Confident81.7Confident10 Ų1069.8 Ų69.84%0.04438%0.378CS..EExtended strand (participates in β ladder)trans-133.6145.8-178.9-55.8-90.8000109.5K805 I814 E816 R819 T927K805-F807 HydrophobicContact CB-CE2 4.29Å; K805-F807 HydrophobicContact CB-CZ 4.28Å; F807-I814 HydrophobicContact CB-CG1 4.1Å; F807-I814 PolarHBondContact N-O 3.34Å; F807-I814 WeakPolarHBondContact O-CG1 3.3Å; F807-I814 PolarHBondContact O-N 3.19Å; F807-E816 HydrophobicContact CE2-CB 3.88Å; F807-E816 HydrophobicContact CE2-CG 4.01Å; F807-R819 HydrophobicContact CD2-CB 4.25Å; F807-R819 HydrophobicContact CD2-CG 4.47Å; F807-R819 HydrophobicContact CG-CG 4.47Å; F807-T927 HydrophobicContact CD1-CG2 4.5Å; F807-T927 HydrophobicContact CE1-CG2 3.79Å; F807-T927 HydrophobicContact CZ-CG2 4.32Å
808E84.1Confident81.7Confident107 Ų10767.8 Ų67.850%0.537%0.365SS..EExtended strand (participates in β ladder)trans-89.1137175.9-160.1-164.213600110.4G811 E812 L928E808-G811 WeakPolarHBondContact OE1-CA 3.34Å; E808-G811 PolarHBondContact OE1-N 3.24Å; E808-E812 CarbonylContact C-O 3.59Å; E808-E812 WeakPolarHBondContact CA-O 3.49Å; E808-L928 HydrophobicContact CB-CD1 4.19Å
809K81.4Confident81.5Confident61 Ų6166.3 Ų66.327%0.26535%0.351SS..EExtended strand (participates in β ladder)trans-138.7108170.2178.5175.6170178.20108.2G811 E812 I814 D822K809-G811 PolarHBondContact O-N 3.47Å; K809-E812 PolarHBondContact N-O 3.47Å; K809-E812 WeakPolarHBondContact O-CB 3.29Å; K809-E812 PolarHBondContact O-N 3.36Å; K809-E812 VanDerWaalsContact O-N 3.09Å; K809-I814 HydrophobicContact CB-CD1 3.9Å; K809-I814 HydrophobicContact CB-CG1 4.29Å; K809-I814 HydrophobicContact CB-CG2 4.39Å; K809-I814 HydrophobicContact CD-CD1 4.06Å; K809-D822 IonicContact NZ-OD1 3.1Å; K809-D822 PolarHBondContact NZ-OD1 2.86Å; K809-D822 IonicContact NZ-OD2 2.79Å; K809-D822 PolarHBondContact NZ-OD2 3.49Å
810N81.3Confident81.4Confident159 Ų15963.8 Ų63.885%0.8534%0.342SS*.THydrogen-bonded Turntrans56.744-180-53.65.2000113.1E812N810-E812 PolarHBondContact O-N 3.03Å
811G80.5Confident81.5Confident34 Ų3466.3 Ų66.335%0.35135%0.351SS..THydrogen-bonded Turntrans78.7-12.4-175.300000115.3N783 E808 K809N783-G811 PolarHBondContact ND2-O 3.25Å; E808-G811 WeakPolarHBondContact OE1-CA 3.34Å; E808-G811 PolarHBondContact OE1-N 3.24Å; K809-G811 PolarHBondContact O-N 3.47Å
812E85.9Confident81.5Confident73 Ų7367.2 Ų67.234%0.34136%0.356SS..EExtended strand (participates in β ladder)trans-95.3150.6179.2-70.2-60.3152.100112.7F795 E808 K809 N810F795-E812 HydrophobicContact CB-CB 3.86Å; F795-E812 HydrophobicContact CB-CG 4.44Å; F795-E812 HydrophobicContact CD1-CB 4.39Å; F795-E812 HydrophobicContact CD2-CB 3.98Å; F795-E812 HydrophobicContact CD2-CG 3.6Å; F795-E812 HydrophobicContact CE2-CG 3.95Å; F795-E812 HydrophobicContact CG-CB 3.82Å; F795-E812 HydrophobicContact CG-CG 3.96Å; E808-E812 CarbonylContact C-O 3.59Å; E808-E812 WeakPolarHBondContact CA-O 3.49Å; K809-E812 PolarHBondContact N-O 3.47Å; K809-E812 WeakPolarHBondContact O-CB 3.29Å; K809-E812 PolarHBondContact O-N 3.36Å; K809-E812 VanDerWaalsContact O-N 3.09Å; N810-E812 PolarHBondContact O-N 3.03Å
813S86.5Confident82.3Confident9 Ų962.7 Ų62.76%0.06334%0.336CS..EExtended strand (participates in β ladder)trans-92.2129.3-178.5-65.90000111.6C794 F795C794-S813 CarbonylContact C-O 3.59Å; C794-S813 WeakPolarHBondContact CA-O 3.14Å; F795-S813 PolarHBondContact N-O 3.25Å
814I89.9Confident83.4Confident4 Ų464.5 Ų64.52%0.02133%0.328CS..EExtended strand (participates in β ladder)trans-128148.4178.564.3168.1000112.5F795 C796 F807 K809 R819F795-I814 HydrophobicContact CB-CG2 4.21Å; C796-I814 HydrophobicContact CB-CG2 4.47Å; F807-I814 HydrophobicContact CB-CG1 4.1Å; F807-I814 PolarHBondContact N-O 3.34Å; F807-I814 WeakPolarHBondContact O-CG1 3.3Å; F807-I814 PolarHBondContact O-N 3.19Å; K809-I814 HydrophobicContact CB-CD1 3.9Å; K809-I814 HydrophobicContact CB-CG1 4.29Å; K809-I814 HydrophobicContact CB-CG2 4.39Å; K809-I814 HydrophobicContact CD-CD1 4.06Å; I814-R819 HydrophobicContact CD1-CB 3.9Å
815C89.3Confident84.2Confident21 Ų2169 Ų6914%0.14234%0.338CS..EExtended strand (participates in β ladder)trans-78.1163.1176.475.70000112C794 L801 K817 C818 R819C794-C815 HydrophobicContact CB-CB 4.08Å; C794-C815 PolarHBondContact SG-N 2.85Å; L801-C815 HydrophobicContact CD2-CB 3.59Å; C815-K817 VanDerWaalsContact C-N 3.3Å; C815-K817 PolarHBondContact O-N 2.91Å; C815-C818 PolarHBondContact O-N 3.05Å; C815-R819 PolarHBondContact O-N 2.81Å
816E87.7Confident84.6Confident88 Ų8869.1 Ų69.141%0.41134%0.335SS..Hα-helixtrans-59.6-36.8-179.4-170.3154-147.500113.3F807 R819 N820F807-E816 HydrophobicContact CE2-CB 3.88Å; F807-E816 HydrophobicContact CE2-CG 4.01Å; E816-R819 PolarHBondContact O-N 3.39Å; E816-N820 WeakPolarHBondContact O-CB 3.36Å; E816-N820 PolarHBondContact O-N 3.01Å; E816-N820 PolarHBondContact O-ND2 2.6Å; E816-N820 PolarHBondContact O-OD1 2.79Å
817K88.8Confident83.9Confident165 Ų16575.1 Ų75.172%0.71736%0.362SS*.Hα-helixtrans-59.5-56.3176.7-63.4-179.9-179.6176.50111.2C815 R819 N820 E821C815-K817 VanDerWaalsContact C-N 3.3Å; C815-K817 PolarHBondContact O-N 2.91Å; K817-R819 VanDerWaalsContact C-N 3.32Å; K817-R819 PolarHBondContact O-N 2.85Å; K817-N820 PolarHBondContact O-N 2.98Å; K817-N820 VanDerWaalsContact O-N 3.08Å; K817-E821 PolarHBondContact O-N 2.76Å
818C91.2Very high83.3Confident13 Ų1378 Ų789%0.08838%0.38CS..Hα-helixtrans-65.6-33.1-179-62.30000112.8C796 C815 D822C796-C818 HydrophobicContact CB-CB 3.56Å; C815-C818 PolarHBondContact O-N 3.05Å; C818-D822 VanDerWaalsContact O-CB 3.31Å; C818-D822 WeakPolarHBondContact O-CB 3.22Å; C818-D822 PolarHBondContact O-N 3.17Å
819R88.1Confident82.7Confident79 Ų7978.7 Ų78.730%0.29838%0.383SS..Hα-helixtrans-60.7-46.5169.7172175.4173-84.211111.6F807 I814 C815 E816 K817 E821 D822 I823F807-R819 HydrophobicContact CD2-CB 4.25Å; F807-R819 HydrophobicContact CD2-CG 4.47Å; F807-R819 HydrophobicContact CG-CG 4.47Å; I814-R819 HydrophobicContact CD1-CB 3.9Å; C815-R819 PolarHBondContact O-N 2.81Å; E816-R819 PolarHBondContact O-N 3.39Å; K817-R819 VanDerWaalsContact C-N 3.32Å; K817-R819 PolarHBondContact O-N 2.85Å; R819-E821 VanDerWaalsContact C-N 3.35Å; R819-D822 PolarHBondContact O-N 2.86Å; R819-I823 HydrophobicContact CG-CD1 3.82Å; R819-I823 VanDerWaalsContact O-CG1 3.32Å; R819-I823 WeakPolarHBondContact O-CG1 3.41Å; R819-I823 PolarHBondContact O-N 3.07Å
820N87.5Confident82.2Confident76 Ų7680.7 Ų80.741%0.40640%0.396SS..Hα-helixtrans-69.4-34.9-176.6-67.3-13.5000111.5E816 K817 I823 L824E816-N820 WeakPolarHBondContact O-CB 3.36Å; E816-N820 PolarHBondContact O-N 3.01Å; E816-N820 PolarHBondContact O-ND2 2.6Å; E816-N820 PolarHBondContact O-OD1 2.79Å; K817-N820 PolarHBondContact O-N 2.98Å; K817-N820 VanDerWaalsContact O-N 3.08Å; N820-I823 PolarHBondContact O-N 2.81Å; N820-L824 WeakPolarHBondContact O-CB 3.49Å; N820-L824 PolarHBondContact O-N 3.41Å
821E87Confident81.6Confident93 Ų9379 Ų7944%0.43538%0.383SS..Hα-helixtrans-61.8-45167.3-73.7-178.7-140.900113.2K817 R819 I823 L824 K825K817-E821 PolarHBondContact O-N 2.76Å; R819-E821 VanDerWaalsContact C-N 3.35Å; E821-I823 VanDerWaalsContact C-N 3.26Å; E821-I823 PolarHBondContact O-N 3Å; E821-L824 PolarHBondContact O-N 3.2Å; E821-L824 VanDerWaalsContact O-N 3.17Å; E821-K825 WeakPolarHBondContact O-CB 3.4Å; E821-K825 WeakPolarHBondContact O-CD 3.46Å; E821-K825 VanDerWaalsContact O-CG 3.27Å; E821-K825 WeakPolarHBondContact O-CG 3.24Å; E821-K825 PolarHBondContact O-N 2.78Å; E821-K825 IonicContact OE2-NZ 3.7Å; E821-K825 PolarHBondContact OE2-NZ 3.35Å
822D82.8Confident81.1Confident36 Ų3681.8 Ų81.819%0.19339%0.388CS..Hα-helixtrans-65.5-30.9179.6-165.859.4000111.8K809 C818 R819 R826K809-D822 IonicContact NZ-OD1 3.1Å; K809-D822 PolarHBondContact NZ-OD1 2.86Å; K809-D822 IonicContact NZ-OD2 2.79Å; K809-D822 PolarHBondContact NZ-OD2 3.49Å; C818-D822 VanDerWaalsContact O-CB 3.31Å; C818-D822 WeakPolarHBondContact O-CB 3.22Å; C818-D822 PolarHBondContact O-N 3.17Å; R819-D822 PolarHBondContact O-N 2.86Å; D822-R826 WeakPolarHBondContact O-CG 3.36Å; D822-R826 PolarHBondContact O-N 3.5Å; D822-R826 PolarHBondContact O-NH1 3.38Å; D822-R826 IonicContact OD1-CZ 3.95Å; D822-R826 IonicContact OD1-NH1 3.74Å; D822-R826 IonicContact OD1-NH2 3.62Å; D822-R826 IonicContact OD2-CZ 2.71Å; D822-R826 IonicContact OD2-NH1 3.57Å; D822-R826 PolarHBondContact OD2-NH1 3.39Å; D822-R826 IonicContact OD2-NH2 2.74Å; D822-R826 PolarHBondContact OD2-NH2 3.47Å
823I80.7Confident80.3Confident60 Ų6083.4 Ų83.431%0.30840%0.396SS..Hα-helixtrans-71.1-45.8169.8-69.2166.2000110.7R819 N820 E821 R826 K827R819-I823 HydrophobicContact CG-CD1 3.82Å; R819-I823 VanDerWaalsContact O-CG1 3.32Å; R819-I823 WeakPolarHBondContact O-CG1 3.41Å; R819-I823 PolarHBondContact O-N 3.07Å; N820-I823 PolarHBondContact O-N 2.81Å; E821-I823 VanDerWaalsContact C-N 3.26Å; E821-I823 PolarHBondContact O-N 3Å; I823-R826 PolarHBondContact O-N 3.25Å; I823-K827 HydrophobicContact CG2-CD 4.36Å; I823-K827 WeakPolarHBondContact O-CG 3.23Å; I823-K827 PolarHBondContact O-N 2.8Å
824L79.3Confident79.6Confident110 Ų11088.7 Ų88.758%0.57642%0.42SS*.Hα-helixtrans-63.3-47-179.8-174.862.1000111.4N820 E821 R826 K827 T828N820-L824 WeakPolarHBondContact O-CB 3.49Å; N820-L824 PolarHBondContact O-N 3.41Å; E821-L824 PolarHBondContact O-N 3.2Å; E821-L824 VanDerWaalsContact O-N 3.17Å; L824-R826 VanDerWaalsContact C-N 3.31Å; L824-R826 PolarHBondContact O-N 3.08Å; L824-K827 PolarHBondContact O-N 3.03Å; L824-K827 VanDerWaalsContact O-N 3.08Å; L824-T828 PolarHBondContact O-N 3.36Å; L824-T828 PolarHBondContact O-OG1 3.48Å
825K78.5Confident78.6Confident130 Ų13091.4 Ų91.457%0.56544%0.437SS*.Hα-helixtrans-54.4-44.4175.8-74160.2178.4160.70111.3E821 Q829E821-K825 WeakPolarHBondContact O-CB 3.4Å; E821-K825 WeakPolarHBondContact O-CD 3.46Å; E821-K825 VanDerWaalsContact O-CG 3.27Å; E821-K825 WeakPolarHBondContact O-CG 3.24Å; E821-K825 PolarHBondContact O-N 2.78Å; E821-K825 IonicContact OE2-NZ 3.7Å; E821-K825 PolarHBondContact OE2-NZ 3.35Å; K825-Q829 WeakPolarHBondContact O-CB 3.39Å; K825-Q829 PolarHBondContact O-N 3.05Å
826R76.2Confident77.7Confident109 Ų10994.5 Ų94.541%0.41145%0.451SS..Hα-helixtrans-66.4-44.2173.3-72.5-170.4-163.5851.2113.3D822 I823 L824 T828 Q829 I830D822-R826 WeakPolarHBondContact O-CG 3.36Å; D822-R826 PolarHBondContact O-N 3.5Å; D822-R826 PolarHBondContact O-NH1 3.38Å; D822-R826 IonicContact OD1-CZ 3.95Å; D822-R826 IonicContact OD1-NH1 3.74Å; D822-R826 IonicContact OD1-NH2 3.62Å; D822-R826 IonicContact OD2-CZ 2.71Å; D822-R826 IonicContact OD2-NH1 3.57Å; D822-R826 PolarHBondContact OD2-NH1 3.39Å; D822-R826 IonicContact OD2-NH2 2.74Å; D822-R826 PolarHBondContact OD2-NH2 3.47Å; I823-R826 PolarHBondContact O-N 3.25Å; L824-R826 VanDerWaalsContact C-N 3.31Å; L824-R826 PolarHBondContact O-N 3.08Å; R826-T828 VanDerWaalsContact C-N 3.32Å; R826-T828 PolarHBondContact O-N 2.97Å; R826-Q829 PolarHBondContact O-N 2.79Å; R826-I830 WeakPolarHBondContact O-CG1 3.39Å; R826-I830 PolarHBondContact O-N 2.96Å
827K70.7Confident77Confident141 Ų14194.8 Ų94.861%0.61345%0.454SS*.Hα-helixtrans-58.2-44.5176.6-77.4-174.8174.6-1720111.7I823 L824 I830 H831I823-K827 HydrophobicContact CG2-CD 4.36Å; I823-K827 WeakPolarHBondContact O-CG 3.23Å; I823-K827 PolarHBondContact O-N 2.8Å; L824-K827 PolarHBondContact O-N 3.03Å; L824-K827 VanDerWaalsContact O-N 3.08Å; K827-I830 PolarHBondContact O-N 3.45Å; K827-H831 WeakPolarHBondContact O-CB 3.31Å; K827-H831 PolarHBondContact O-N 2.99Å
828T72.1Confident76Confident71 Ų7189.5 Ų89.544%0.43644%0.436SS..Hα-helixtrans-63.4-42.8175.8-57.40000111.7L824 R826 H831 I832L824-T828 PolarHBondContact O-N 3.36Å; L824-T828 PolarHBondContact O-OG1 3.48Å; R826-T828 VanDerWaalsContact C-N 3.32Å; R826-T828 PolarHBondContact O-N 2.97Å; T828-H831 PolarHBondContact O-N 3.32Å; T828-I832 HydrophobicContact CG2-CD1 3.89Å; T828-I832 VanDerWaalsContact O-CG1 3.29Å; T828-I832 WeakPolarHBondContact O-CG1 3.45Å; T828-I832 PolarHBondContact O-N 3.32Å
829Q71.9Confident74.9Confident120 Ų12091.9 Ų91.956%0.56145%0.453SS*.Hα-helixtrans-62.7-43.9177-170.8175.213.100112.4K825 R826 I832 Q833K825-Q829 WeakPolarHBondContact O-CB 3.39Å; K825-Q829 PolarHBondContact O-N 3.05Å; R826-Q829 PolarHBondContact O-N 2.79Å; Q829-I832 PolarHBondContact O-N 2.71Å; Q829-Q833 WeakPolarHBondContact O-CG 3.32Å; Q829-Q833 PolarHBondContact O-N 2.74Å
830I71.1Confident74Confident104 Ų10493.7 Ų93.753%0.53347%0.468SS..Hα-helixtrans-63.6-42.8175.4-67.4164.4000110.7R826 K827 Q833 H834R826-I830 WeakPolarHBondContact O-CG1 3.39Å; R826-I830 PolarHBondContact O-N 2.96Å; K827-I830 PolarHBondContact O-N 3.45Å; I830-Q833 PolarHBondContact O-N 2.94Å; I830-H834 WeakPolarHBondContact O-CB 3.44Å; I830-H834 PolarHBondContact O-N 3.22Å
831H67.9Low73.1Confident124 Ų12496.2 Ų96.257%0.57448%0.475SS*.Hα-helixtrans-64.1-42177.1-177.870.5000112.1K827 T828 Q833 H834 T835K827-H831 WeakPolarHBondContact O-CB 3.31Å; K827-H831 PolarHBondContact O-N 2.99Å; T828-H831 PolarHBondContact O-N 3.32Å; H831-Q833 PolarHBondContact O-N 3.35Å; H831-H834 PolarHBondContact O-N 2.97Å; H831-T835 WeakPolarHBondContact O-CB 3.26Å; H831-T835 PolarHBondContact O-N 3.32Å; H831-T835 PolarHBondContact O-OG1 2.97Å; H831-T835 VanDerWaalsContact O-OG1 3.1Å
832I70.8Confident71.9Confident91 Ų9195.9 Ų95.947%0.46748%0.476SS..Hα-helixtrans-61-44.4174.3-70.5166000110.8T828 Q829 L836T828-I832 HydrophobicContact CG2-CD1 3.89Å; T828-I832 VanDerWaalsContact O-CG1 3.29Å; T828-I832 WeakPolarHBondContact O-CG1 3.45Å; T828-I832 PolarHBondContact O-N 3.32Å; Q829-I832 PolarHBondContact O-N 2.71Å; I832-L836 HydrophobicContact CG2-CD1 3.9Å; I832-L836 HydrophobicContact CG2-CG 4.49Å; I832-L836 WeakPolarHBondContact O-CB 3.27Å; I832-L836 VanDerWaalsContact O-CG 3.24Å; I832-L836 WeakPolarHBondContact O-CG 3.35Å; I832-L836 PolarHBondContact O-N 3.05Å
833Q68.8Low70.6Confident107 Ų10798 Ų9850%0.549%0.494SS..Hα-helixtrans-61.6-46175.4-75.8177.8-30.700112.1Q829 I830 H831 L836 I837Q829-Q833 WeakPolarHBondContact O-CG 3.32Å; Q829-Q833 PolarHBondContact O-N 2.74Å; I830-Q833 PolarHBondContact O-N 2.94Å; H831-Q833 PolarHBondContact O-N 3.35Å; Q833-L836 PolarHBondContact O-N 3.25Å; Q833-I837 WeakPolarHBondContact O-CD1 3.46Å; Q833-I837 VanDerWaalsContact O-CG1 3.27Å; Q833-I837 WeakPolarHBondContact O-CG1 3.4Å; Q833-I837 PolarHBondContact O-N 3.13Å
834H70.7Confident69.4Low121 Ų121101.6 Ų101.656%0.5651%0.51SS*.Hα-helixtrans-62.9-46.3178.6-167.7-70.7000111.6I830 H831 L836 I837 T838I830-H834 WeakPolarHBondContact O-CB 3.44Å; I830-H834 PolarHBondContact O-N 3.22Å; H831-H834 PolarHBondContact O-N 2.97Å; H834-L836 PolarHBondContact O-N 2.7Å; H834-I837 PolarHBondContact O-N 3.42Å; H834-I837 VanDerWaalsContact O-N 3.17Å; H834-T838 PolarHBondContact ND1-OG1 2.8Å; H834-T838 PolarHBondContact O-N 3.25Å; H834-T838 PolarHBondContact O-OG1 2.99Å
835T70.4Confident68.1Low61 Ų61102.9 Ų102.937%0.37451%0.513SS..Hα-helixtrans-62.3-40.6177.6-64.20000111.6H831 I837 T838 S839H831-T835 WeakPolarHBondContact O-CB 3.26Å; H831-T835 PolarHBondContact O-N 3.32Å; H831-T835 PolarHBondContact O-OG1 2.97Å; H831-T835 VanDerWaalsContact O-OG1 3.1Å; T835-I837 PolarHBondContact O-N 3.45Å; T835-T838 PolarHBondContact O-N 2.81Å; T835-S839 WeakPolarHBondContact O-CB 3.49Å; T835-S839 PolarHBondContact O-N 3.33Å; T835-S839 PolarHBondContact O-OG 3.17Å; T835-S839 VanDerWaalsContact O-OG 3.12Å
836L69.5Low66.8Low86 Ų86102.3 Ų102.345%0.4552%0.515SS..Hα-helixtrans-61.5-42.3172.7-73.2166.8000112.3I832 Q833 H834 S839 L840I832-L836 HydrophobicContact CG2-CD1 3.9Å; I832-L836 HydrophobicContact CG2-CG 4.49Å; I832-L836 WeakPolarHBondContact O-CB 3.27Å; I832-L836 VanDerWaalsContact O-CG 3.24Å; I832-L836 WeakPolarHBondContact O-CG 3.35Å; I832-L836 PolarHBondContact O-N 3.05Å; Q833-L836 PolarHBondContact O-N 3.25Å; H834-L836 PolarHBondContact O-N 2.7Å; L836-S839 PolarHBondContact O-N 2.91Å; L836-L840 WeakPolarHBondContact O-CB 3.47Å; L836-L840 VanDerWaalsContact O-CG 3.28Å; L836-L840 WeakPolarHBondContact O-CG 3.32Å; L836-L840 PolarHBondContact O-N 3.41Å
837I72.5Confident65.3Low93 Ų93101.6 Ų101.648%0.47753%0.526SS..Hα-helixtrans-65.5-41.6176.7-68.7163.5000111.1Q833 H834 T835 L840 K841Q833-I837 WeakPolarHBondContact O-CD1 3.46Å; Q833-I837 VanDerWaalsContact O-CG1 3.27Å; Q833-I837 WeakPolarHBondContact O-CG1 3.4Å; Q833-I837 PolarHBondContact O-N 3.13Å; H834-I837 PolarHBondContact O-N 3.42Å; H834-I837 VanDerWaalsContact O-N 3.17Å; T835-I837 PolarHBondContact O-N 3.45Å; I837-L840 PolarHBondContact O-N 2.93Å; I837-K841 HydrophobicContact CG2-CD 4.49Å; I837-K841 WeakPolarHBondContact O-CG 3.46Å; I837-K841 PolarHBondContact O-N 3.22Å
838T68.8Low64.1Low55 Ų55102.7 Ų102.734%0.33753%0.534SS..Hα-helixtrans-64.5-45.1175.2-61.20000111.5H834 T835 L840 K841 N842H834-T838 PolarHBondContact ND1-OG1 2.8Å; H834-T838 PolarHBondContact O-N 3.25Å; H834-T838 PolarHBondContact O-OG1 2.99Å; T835-T838 PolarHBondContact O-N 2.81Å; T838-L840 PolarHBondContact O-N 3.07Å; T838-K841 PolarHBondContact O-N 3.03Å; T838-N842 VanDerWaalsContact O-CG 3.31Å; T838-N842 PolarHBondContact O-N 3.35Å; T838-N842 PolarHBondContact O-OD1 3.39Å
839S67.8Low62.8Low62 Ų62108.4 Ų108.443%0.43455%0.552SS.*Hα-helixtrans-59.5-44.1175.6-65.20000112T835 L836 K841 N842 S843T835-S839 WeakPolarHBondContact O-CB 3.49Å; T835-S839 PolarHBondContact O-N 3.33Å; T835-S839 PolarHBondContact O-OG 3.17Å; T835-S839 VanDerWaalsContact O-OG 3.12Å; L836-S839 PolarHBondContact O-N 2.91Å; S839-K841 PolarHBondContact O-N 3.15Å; S839-N842 PolarHBondContact O-N 3.43Å; S839-S843 PolarHBondContact O-N 2.92Å; S839-S843 PolarHBondContact O-OG 3.44Å
840L69.5Low61.2Low117 Ų117107.3 Ų107.361%0.61356%0.558SS**Hα-helixtrans-61.3-43.4177.3-74.1166.6000112.3L836 I837 T838 S843 Q844L836-L840 WeakPolarHBondContact O-CB 3.47Å; L836-L840 VanDerWaalsContact O-CG 3.28Å; L836-L840 WeakPolarHBondContact O-CG 3.32Å; L836-L840 PolarHBondContact O-N 3.41Å; I837-L840 PolarHBondContact O-N 2.93Å; T838-L840 PolarHBondContact O-N 3.07Å; L840-S843 PolarHBondContact O-N 3.33Å; L840-Q844 WeakPolarHBondContact O-CG 3.41Å; L840-Q844 PolarHBondContact O-N 3.46Å
841K68.1Low59.5Low130 Ų130108.2 Ų108.257%0.56557%0.574SS**Hα-helixtrans-63.4-43175.3-73.9-179.3176.2-173.10112.4I837 T838 S839 Q844 Q845I837-K841 HydrophobicContact CG2-CD 4.49Å; I837-K841 WeakPolarHBondContact O-CG 3.46Å; I837-K841 PolarHBondContact O-N 3.22Å; T838-K841 PolarHBondContact O-N 3.03Å; S839-K841 PolarHBondContact O-N 3.15Å; K841-Q844 PolarHBondContact O-N 3.31Å; K841-Q845 PolarHBondContact O-N 2.98Å; K841-Q845 VanDerWaalsContact O-N 3.15Å
842N61.4Low58.1Low85 Ų85107.3 Ų107.346%0.45558%0.581SS.*Hα-helixtrans-66.7-39.5178.9-69.410000111.5T838 S839 Q844 Q845 I846T838-N842 VanDerWaalsContact O-CG 3.31Å; T838-N842 PolarHBondContact O-N 3.35Å; T838-N842 PolarHBondContact O-OD1 3.39Å; S839-N842 PolarHBondContact O-N 3.43Å; N842-Q844 VanDerWaalsContact C-N 3.28Å; N842-Q844 PolarHBondContact O-N 2.87Å; N842-Q845 PolarHBondContact O-N 3.08Å; N842-I846 VanDerWaalsContact O-CG1 3.31Å; N842-I846 WeakPolarHBondContact O-CG1 3.44Å; N842-I846 PolarHBondContact O-N 2.92Å; N842-I846 VanDerWaalsContact O-N 3.08Å
843S56.6Low56.5Low82 Ų82107.9 Ų107.957%0.57359%0.594SS**Hα-helixtrans-60.8-35174.1-67.40000112.9S839 L840 S847S839-S843 PolarHBondContact O-N 2.92Å; S839-S843 PolarHBondContact O-OG 3.44Å; L840-S843 PolarHBondContact O-N 3.33Å; S843-S847 PolarHBondContact O-OG 3.35Å
844Q55.5Low54.9Low134 Ų134110.5 Ų110.563%0.62661%0.61SS**Hα-helixtrans-71.8-35175.8-71.5177.4-41.200112.9L840 K841 N842 S847L840-Q844 WeakPolarHBondContact O-CG 3.41Å; L840-Q844 PolarHBondContact O-N 3.46Å; K841-Q844 PolarHBondContact O-N 3.31Å; N842-Q844 VanDerWaalsContact C-N 3.28Å; N842-Q844 PolarHBondContact O-N 2.87Å; Q844-S847 PolarHBondContact O-OG 2.86Å
845Q51.8Low53.4Low138 Ų138109.7 Ų109.765%0.64562%0.618SS**Hα-helixtrans-76.8-22.2177.1-70.7-171.1-16.600114.1K841 N842K841-Q845 PolarHBondContact O-N 2.98Å; K841-Q845 VanDerWaalsContact O-N 3.15Å; N842-Q845 PolarHBondContact O-N 3.08Å
846I51.3Low51.8Low118 Ų118112.7 Ų112.761%0.60564%0.636SS**Hα-helixtrans-77.2-32.5176.9-69.5165.6000111.2N842 E848N842-I846 VanDerWaalsContact O-CG1 3.31Å; N842-I846 WeakPolarHBondContact O-CG1 3.44Å; N842-I846 PolarHBondContact O-N 2.92Å; N842-I846 VanDerWaalsContact O-N 3.08Å; I846-E848 PolarHBondContact O-N 3.39Å; I846-E848 VanDerWaalsContact O-N 3.16Å
847S44.3Very low50.5Low94 Ų94114 Ų11466%0.65765%0.653SS**THydrogen-bonded Turntrans-66.3-11.2176.936.30000115.4S843 Q844S843-S847 PolarHBondContact O-OG 3.35Å; Q844-S847 PolarHBondContact O-OG 2.86Å
848E45Very low49Very low164 Ų164114.6 Ų114.677%0.76667%0.665SS**THydrogen-bonded Turntrans-108.55.5-173.8-63.5-177.2158.100114I846I846-E848 PolarHBondContact O-N 3.39Å; I846-E848 VanDerWaalsContact O-N 3.16Å
849K45Very low47.7Very low190 Ų190117.6 Ų117.683%0.82668%0.684SS**SBendtrans-136.212.2-171.2-78.7-166.9173.5-176.60118
850S38.5Very low46.4Very low98 Ų98120.5 Ų120.569%0.68570%0.699SS**  trans-130.873.1-178.958.20000113.4
851S35.7Very low44.9Very low122 Ų122120.3 Ų120.385%0.85370%0.702SS**  trans-10563.4179.5600000113.2
852S37.3Very low43.6Very low106 Ų106119.8 Ų119.874%0.74171%0.71SS**  trans-163.613417143.40000116
853S38.2Very low42.5Very low103 Ų103121.3 Ų121.372%0.7272%0.723SS**  trans54.598.2149.756.20000124
854L35.7Very low41.8Very low162 Ų162122.9 Ų122.985%0.84873%0.729SS**  58.6130.3124.1-8773.7000125.6
855S38.1Very low41Very low103 Ų103122 Ų12272%0.7273%0.733SS**  trans72.9142.7136.669.10000121.4
856T37.6Very low40.5Very low124 Ų124122.1 Ų122.176%0.76174%0.738SS**  cis-163.1145.9-10.812.30000113.1
857S41.5Very low40.1Very low115 Ų115123.1 Ų123.180%0.80475%0.745SS**  trans67.4177.2160.3-48.20000117.5
858S42.1Very low39.8Very low104 Ų104124.9 Ų124.973%0.72775%0.751SS**  cis-171.4163.1-3.5150000109.9
859T39.9Very low39.6Very low119 Ų119123 Ų12373%0.7375%0.75SS**  cis-171.2145.2-41.216.50000112.3
860T40.9Very low39.3Very low123 Ų123119 Ų11976%0.75575%0.747SS**  trans67.1151.3148.553.10000122.3
861T39.2Very low39.4Very low112 Ų112119.3 Ų119.369%0.68775%0.749SS**  cis-164.3142.16.66.20000116.9
862T40.3Very low39.5Very low119 Ų119119.1 Ų119.173%0.7374%0.743SS**  trans43.5163.8139.3540000123.8
863T38.8Very low39.7Very low118 Ų118119.3 Ų119.372%0.72474%0.744SS**  cis-167.2-158.4-15.637.10000107.5
864T40.6Very low39.8Very low114 Ų114119 Ų11970%0.69974%0.742SS**  cis-176.4164.9-7.314.50000105.3
865T39.7Very low39.9Very low115 Ų115117.6 Ų117.671%0.70674%0.74SS**  cis-173.7-175-8.325.40000106.4
866N42Very low39.8Very low142 Ų142117.1 Ų117.176%0.75974%0.737SS**  cis-169.8-179-2.7-108.5-6000106.7
867N41.1Very low39.8Very low139 Ų139117.8 Ų117.874%0.74374%0.741SS**  cis-175.3-171.7-32.8-169.49000109.2
868V39.7Very low39.6Very low131 Ų131117.7 Ų117.779%0.79474%0.74SS**  trans98.5167.4164.3-168.20000118.3
869V39.3Very low39.6Very low123 Ų123118 Ų11875%0.74574%0.74SS**  trans-149.3173.1-147-1680000115
870S39.9Very low39.4Very low107 Ų107117 Ų11775%0.74874%0.738SS**  trans83.5149.2160.5200000120.6
871S39.6Very low39.2Very low105 Ų105116.9 Ų116.973%0.73474%0.737SS**  cis-174.8-171.3-2054.30000108.8
872T38.7Very low39.2Very low117 Ų117117.1 Ų117.172%0.71874%0.743SS**  cis-167.1164.96.5-14.70000111.7
873S41Very low39.3Very low111 Ų111117.3 Ų117.378%0.77675%0.746SS**  trans60.6153.9153.947.70000122.2
874S40.7Very low39.1Very low96 Ų96116.7 Ų116.767%0.67175%0.747SS**  cis-174.9147.6-15.450.50000113.8
875T37.1Very low38.9Very low132 Ų132117.9 Ų117.981%0.8175%0.749SS**  trans54.2152.2150.449.80000122.2
876S35.9Very low38.8Very low93 Ų93118 Ų11865%0.6575%0.754SS**  cis-172.7177.8-17.854.50000111.7
877T37Very low38.6Very low138 Ų138116.6 Ų116.685%0.84775%0.753SS**  trans76156.616138.40000121.3
878S37.4Very low38.2Very low113 Ų113118.6 Ų118.679%0.7976%0.763SS**  trans-133.7-171.8-170.6-42.90000108.8
879P42Very low37.7Very low110 Ų110117.3 Ų117.371%0.71476%0.76SS**  cis-143.9-173.46.243.9-23.8000117.8
880S36.1Very low37.5Very low99 Ų99117 Ų11769%0.69276%0.763SS**  trans94.3152.6141.376.50000122.9
881T36.6Very low37.1Very low121 Ų121116.6 Ų116.674%0.74276%0.76SS**  trans63.4100.6163.349.30000122.5
882S39Very low36.7Very low116 Ų116118.1 Ų118.181%0.81176%0.759SS**  82.3153.4119.8-56.20000121.1
883P43.2Very low36.3Very low123 Ų123120.3 Ų120.380%0.79976%0.761SS**  trans-126.3169.4-155.242.2-27.7000115.9
884S34.8Very low35.7Very low105 Ų105122.9 Ų122.973%0.73476%0.758SS**  trans-167.4157.8143.553.40000114.5
885N36.8Very low35.3Very low140 Ų140125.6 Ų125.675%0.74977%0.765SS**  trans66.194.5147.7-63.1-8.9000123.1
886S37.9Very low35Very low116 Ų116123.6 Ų123.681%0.81176%0.762SS**  86.1157.1115.376.30000120.2
887P36.6Very low35Very low114 Ų114124.3 Ų124.374%0.7477%0.765SS**  trans-115.2170.2-159.342.2-32.8000115
888L33.1Very low34.7Very low180 Ų180124.6 Ų124.694%0.94276%0.76SS**  trans-151.9173.6147.7-139.172.8000112.4
889S29.7Very low34.2Very low104 Ų104128.2 Ų128.273%0.72776%0.762SS**  trans-113.4138.6-162.956.60000115
890S34.8Very low33.5Very low117 Ų117128.7 Ų128.782%0.81877%0.767SS**  trans-174157.5147.954.30000108.8
891S31.1Very low33.1Very low99 Ų99131.6 Ų131.669%0.69277%0.774SS**  cis166.7156.4-22.4-89.40000105.5
892I31.5Very low32.9Very low137 Ų137132.5 Ų132.570%0.70377%0.774SS**  trans71.8112.7149.1-73.3162.7000118.9
893Q30.5Very low32.5Very low162 Ų162136 Ų13676%0.75777%0.774SS**  trans62.2156.8137.5-64.2177.918.300119.3
894K28.5Very low32Very low165 Ų165136.2 Ų136.272%0.71778%0.779SS**  cis-168.8-179.6-24.8-116.3-173.9175.7-172.40107.3
895D33.1Very low31.7Very low153 Ų153142.2 Ų142.282%0.81879%0.785SS**  trans73.6159.3156.1-53.1-32.5000119.6
896A30.5Very low31.5Very low91 Ų91141.3 Ų141.375%0.75279%0.79SS**  trans-130-176.8-175.300000107.3
897P36.2Very low31Very low108 Ų108143.3 Ų143.370%0.70179%0.791SS**  cis-142.8-169.813.343.9-23.4000116.2
898L29.6Very low30.5Very low144 Ų144147.2 Ų147.275%0.75480%0.797SS**  trans18.4123.5147.9-61.5166.4000119.3
899F27.3Very low30.1Very low188 Ų188148.9 Ų148.983%0.82579%0.791SS**  179157.897.1-112.8-82000114.4
900C27.5Very low30.1Very low121 Ų121151.6 Ų151.682%0.81880%0.797SS**  trans134.1122139.3-800000115.2
901L26.9Very low29.7Very low160 Ų160152 Ų15284%0.83880%0.8SS**  trans-153.3111.8177.9-134.7179.3000110
902N32.7Very low29.6Very low140 Ų140154.2 Ų154.275%0.74980%0.802SS**  trans-155.2124.9162.6-92.2-36.2000107.1
903K29.9Very low29.4Very low188 Ų188157.6 Ų157.682%0.81781%0.812SS**  81.5103.858.5-76.9-168.8-164.8161.20113.7
904S33.3Very low29.4Very low128 Ų128156 Ų15690%0.89581%0.807SS**  -147.6157.5129.159.50000108.7
905R28.8Very low29.5Very low231 Ų231154.1 Ų154.187%0.87280%0.801SS**  trans-118.5139179.8-79.9175.6166.3174.3-6109.3
906S32.1Very low29.5Very low122 Ų122153.7 Ų153.785%0.85380%0.798SS**  trans-144.5146.4142.957.80000109.4
907L27.4Very low29.6Very low157 Ų157155 Ų15582%0.82279%0.788SS**  trans-105.9151.5174.2-66.3164.7000107.7
908F25.7Very low29.7Very low196 Ų196155 Ų15586%0.8678%0.783SS**  -177.4153.7115.2-105.8-70.2000112.4
909R25.2Very low30Very low216 Ų216154.4 Ų154.482%0.81578%0.779SS**  trans51.3101163.4-65.7179.8176.7161.3-0.8117.6
910N30.1Very low30.3Very low160 Ų160153.7 Ų153.786%0.85678%0.776SS**  -159.3145.195.1-96-20.5000111.8
911S25Very low30.5Very low126 Ų126154.8 Ų154.888%0.88177%0.773SS**  trans-95.3120.1-172.5-55.80000110.9
912I29.8Very low30.7Very low145 Ų145152.1 Ų152.174%0.74477%0.768SS**  trans-116.5118.1170.4-60.6179.2000108.1I914I912-I914 HydrophobicContact CG2-CG1 4.13Å
913K26.5Very low30.5Very low208 Ų208148 Ų14890%0.90476%0.759SS**  trans-71.5130.3165.7-70.9-178.9176.6-179.50108.1
914I30.6Very low30.5Very low128 Ų128148.7 Ų148.766%0.65677%0.765SS**  trans-118.7134.4168.6-59.5178.8000106.3I912 D918I912-I914 HydrophobicContact CG2-CG1 4.13Å; I914-D918 HydrophobicContact CG2-CB 4.37Å; I914-D918 WeakPolarHBondContact CG2-OD2 3.29Å
915H31.2Very low31.1Very low126 Ų126153.3 Ų153.358%0.58376%0.763SS**  trans-81.3146.8-174-121.9-118.7000110.5E917 D918H915-E917 IonicContact CE1-OE2 2.7Å; H915-E917 IonicContact CG-OE2 2.8Å; H915-E917 IonicContact ND1-OE2 3.76Å; H915-E917 PolarHBondContact ND1-OE2 3.32Å; H915-E917 PolarHBondContact O-N 2.89Å; H915-E917 VanDerWaalsContact O-N 3.13Å; H915-D918 PolarHBondContact N-OD2 2.96Å; H915-D918 PolarHBondContact O-N 3.49Å
916L32.7Very low32Very low145 Ų145150.9 Ų150.976%0.75976%0.759SS**THydrogen-bonded Turntrans-67.8-12.5-179.3-108.975.1000113.4
917E34.2Very low32.7Very low118 Ų118148.4 Ų148.455%0.55174%0.738SS**THydrogen-bonded Turntrans-76.4-25.5176.1-73.5126.3176.500113.7H915 L919 K920H915-E917 IonicContact CE1-OE2 2.7Å; H915-E917 IonicContact CG-OE2 2.8Å; H915-E917 IonicContact ND1-OE2 3.76Å; H915-E917 PolarHBondContact ND1-OE2 3.32Å; H915-E917 PolarHBondContact O-N 2.89Å; H915-E917 VanDerWaalsContact O-N 3.13Å; E917-L919 PolarHBondContact O-N 3.1Å; E917-K920 PolarHBondContact O-N 2.86Å
918D36.8Very low33.7Very low109 Ų109143 Ų14358%0.58371%0.71SS**THydrogen-bonded Turntrans-59.5-23177.4-68.2-46.5000112.6I914 H915I914-D918 HydrophobicContact CG2-CB 4.37Å; I914-D918 WeakPolarHBondContact CG2-OD2 3.29Å; H915-D918 PolarHBondContact N-OD2 2.96Å; H915-D918 PolarHBondContact O-N 3.49Å
919L37.1Very low34.5Very low131 Ų131139.5 Ų139.569%0.68670%0.7SS**THydrogen-bonded Turntrans-80.5-18.9177.8-74162.3000113.9E917 S922E917-L919 PolarHBondContact O-N 3.1Å; L919-S922 PolarHBondContact O-OG 2.98Å
920K33.4Very low35.5Very low173 Ų173131.9 Ų131.975%0.75267%0.671SS**THydrogen-bonded Turntrans-83.8-25.1-178.3-70-176.3177.6176.60113.1E917 S922E917-K920 PolarHBondContact O-N 2.86Å; K920-S922 PolarHBondContact O-N 3.32Å
921N31.3Very low36Very low143 Ų143127.1 Ų127.177%0.76565%0.649SS**  trans-84.337.7178.5-68.7-19.8000113.5
922S31.3Very low36.2Very low105 Ų105124.6 Ų124.673%0.73463%0.632SS**  trans-922178.155.10000114.3L919 K920L919-S922 PolarHBondContact O-OG 2.98Å; K920-S922 PolarHBondContact O-N 3.32Å
923G28.2Very low36.3Very low54 Ų54125 Ų12556%0.55763%0.628SS**SBendtrans-72.3160.616600000113.2
924E29.6Very low36.6Very low201 Ų201122.1 Ų122.194%0.93962%0.618SS**  trans50.962.7166.2-55-155.7151.400118.5
925R46.9Very low36.7Very low225 Ų225126.5 Ų126.585%0.84963%0.626SS**  trans-92.8117.8152.5-68.8-169.1-178.8-168.5-0.2110.1T927R925-T927 PolarHBondContact O-N 3.37Å
926K46.9Very low36.8Very low181 Ų181126.4 Ų126.479%0.78763%0.626SS**  trans-53.1121-171.4-69.8177.6178.9173.60111.8L928K926-L928 HydrophobicContact CB-CD2 4.45Å
927T46.3Very low36.6Very low69 Ų69124.7 Ų124.742%0.42362%0.615SS.*EExtended strand (participates in β ladder)trans-81.7113.1165.4-64.60000107.6K805 F807 R925 L929K805-T927 HydrophobicContact CD-CG2 4Å; K805-T927 HydrophobicContact CG-CG2 4.22Å; F807-T927 HydrophobicContact CD1-CG2 4.5Å; F807-T927 HydrophobicContact CE1-CG2 3.79Å; F807-T927 HydrophobicContact CZ-CG2 4.32Å; R925-T927 PolarHBondContact O-N 3.37Å; T927-L929 PolarHBondContact O-N 3.41Å
928L49.1Very low36.6Very low43 Ų43129.1 Ų129.123%0.22563%0.627CS.*EExtended strand (participates in β ladder)trans-85.6100.1177.9-62.2177.6000108.4Y806 E808 K926Y806-L928 HydrophobicContact CD1-CB 4.13Å; Y806-L928 WeakPolarHBondContact CD1-O 3.3Å; Y806-L928 HydrophobicContact CD2-CB 4.23Å; Y806-L928 HydrophobicContact CD2-CD1 4.36Å; Y806-L928 HydrophobicContact CE1-CB 3.68Å; Y806-L928 HydrophobicContact CE2-CB 3.81Å; Y806-L928 HydrophobicContact CE2-CD1 3.55Å; Y806-L928 HydrophobicContact CE2-CG 4.33Å; Y806-L928 HydrophobicContact CG-CB 4.38Å; Y806-L928 PolarHBondContact N-O 2.63Å; Y806-L928 VanDerWaalsContact N-O 3.17Å; Y806-L928 PolarHBondContact O-N 2.73Å; E808-L928 HydrophobicContact CB-CD1 4.19Å; K926-L928 HydrophobicContact CB-CD2 4.45Å
929L43.2Very low36.6Very low123 Ų123131 Ų13164%0.64463%0.63SS**EExtended strand (participates in β ladder)trans-61.3144.1164.5-77.2163.9000108.9K805 T927K805-L929 HydrophobicContact CG-CD2 4.03Å; T927-L929 PolarHBondContact O-N 3.41Å
930Y45.5Very low37.1Very low56 Ų56126.2 Ų126.222%0.2260%0.604CS.*  trans-48127.6167.3-138.6-97.6000109.2L780 F792 L801 G804 S932L780-Y930 HydrophobicContact CD2-CE1 4.22Å; F792-Y930 HydrophobicContact CD1-CE2 4.45Å; F792-Y930 AromaticContact CE1-CE2 3.88Å; F792-Y930 HydrophobicContact CE1-CE2 3.88Å; L801-Y930 WeakPolarHBondContact O-CE2 3.38Å; L801-Y930 PolarHBondContact O-OH 3.16Å; G804-Y930 WeakPolarHBondContact O-CB 3.24Å; G804-Y930 WeakPolarHBondContact O-CD2 3.42Å; Y930-S932 PolarHBondContact O-N 3.17Å
931P39.9Very low37.8Very low60 Ų60120.9 Ų120.939%0.3959%0.586SS.*  trans-54.7115.7165.6-21.332.8000106.7F933P931-F933 PolarHBondContact O-N 2.85Å
932S29.4Very low39.1Very low74 Ų74115.9 Ų115.952%0.51756%0.558SS.*  trans-54134.5-170.257.70000109.6Y930 H934 R935Y930-S932 PolarHBondContact O-N 3.17Å; S932-H934 PolarHBondContact O-N 3.45Å; S932-R935 PolarHBondContact O-N 3.49Å; S932-R935 VanDerWaalsContact O-N 3.09Å
933F32.2Very low40.6Very low153 Ų153114.1 Ų114.167%0.67154%0.537SS*.THydrogen-bonded Turntrans-58.19.1-169.4-169.2-101.9000115.1M778 P931M778-F933 HydrophobicContact CE-CD2 4.17Å; M778-F933 HydrophobicContact CE-CE2 4.13Å; M778-F933 HydrophobicContact CE-CG 4.5Å; M778-F933 HydrophobicContact CE-CZ 4.43Å; M778-F933 HydrophobicContact SD-CE2 4.47Å; M778-F933 HydrophobicContact SD-CZ 4.28Å; P931-F933 PolarHBondContact O-N 2.85Å
934H33.1Very low42.5Very low147 Ų147114 Ų11468%0.68153%0.525SS*.THydrogen-bonded Turntrans-129.2-3.3-168.4-130.8-66.2000114S932S932-H934 PolarHBondContact O-N 3.45Å
935R32.3Very low44Very low220 Ų220104.7 Ų104.783%0.8348%0.483SS*.SBendtrans-1162.2-166.6-133.2-179.6-168.6-159.71.7117.4S932S932-R935 PolarHBondContact O-N 3.49Å; S932-R935 VanDerWaalsContact O-N 3.09Å
936Q33.6Very low44.8Very low125 Ų125100.9 Ų100.958%0.58447%0.47SS*.  trans-134.275.6170.7-73.8-174.6-10.600110.9
937M28.6Very low45.4Very low109 Ų10996.6 Ų96.654%0.53746%0.46SS..  trans-93.992174.6-68.9-165.7-172.500111.7
938R33.1Very low45.8Very low210 Ų21094.7 Ų94.779%0.79245%0.45SS*.  trans-93.8104.4147.2-86.2-169.7172.6-169.5-2.5107.4Q940R938-Q940 PolarHBondContact O-N 2.99Å
939K38.3Very low45.7Very low149 Ų14999.5 Ų99.565%0.64848%0.475SS*.  trans-81.994.3-179.7-87.7-176.2171-172.20110.8T941K939-T941 HydrophobicContact CB-CG2 3.91Å; K939-T941 HydrophobicContact CD-CG2 3.89Å; K939-T941 HydrophobicContact CG-CG2 4.01Å; K939-T941 PolarHBondContact O-N 2.86Å
940Q46.2Very low45.8Very low31 Ų3196.4 Ų96.415%0.14546%0.455CS..  trans-73.273.1152.2-80.7159.41.200107.7V764 T766 R938 F942V764-Q940 PolarHBondContact O-NE2 2.84Å; T766-Q940 VanDerWaalsContact N-NE2 3.13Å; T766-Q940 PolarHBondContact OG1-NE2 3.46Å; R938-Q940 PolarHBondContact O-N 2.99Å; Q940-F942 PolarHBondContact O-N 3.34Å
941T49.7Very low45.3Very low61 Ų6197 Ų9737%0.37448%0.477SS..  trans-85.794.8176.938.10000110.4K939 K943K939-T941 HydrophobicContact CB-CG2 3.91Å; K939-T941 HydrophobicContact CD-CG2 3.89Å; K939-T941 HydrophobicContact CG-CG2 4.01Å; K939-T941 PolarHBondContact O-N 2.86Å; T941-K943 PolarHBondContact O-N 3.44Å
942F57.8Low44.7Very low37 Ų3799.2 Ų99.216%0.16249%0.49CS..  trans-53134.8149.9-60.2-72.5000108.9Q746 L747 K757 F760 E761 D776 Q940Q746-F942 HydrophobicContact CB-CB 4.42Å; Q746-F942 HydrophobicContact CB-CD1 4.49Å; Q746-F942 HydrophobicContact CG-CB 4.44Å; L747-F942 CarbonylContact O-C 3.56Å; L747-F942 WeakPolarHBondContact O-CA 3.48Å; K757-F942 HydrophobicContact CB-CE1 4.29Å; K757-F942 HydrophobicContact CG-CD1 4.27Å; K757-F942 HydrophobicContact CG-CE1 3.71Å; K757-F942 HydrophobicContact CG-CZ 3.98Å; F760-F942 HydrophobicContact CB-CE1 4.2Å; F760-F942 HydrophobicContact CD1-CD1 4.09Å; F760-F942 AromaticContact CD1-CE1 3.53Å; F760-F942 HydrophobicContact CD1-CE1 3.53Å; F760-F942 HydrophobicContact CD1-CZ 4.06Å; F760-F942 HydrophobicContact CE1-CE1 4.35Å; F760-F942 HydrophobicContact CG-CE1 4.29Å; E761-F942 HydrophobicContact CG-CE1 4.22Å; E761-F942 HydrophobicContact CG-CZ 3.57Å; E761-F942 WeakPolarHBondContact OE1-CZ 3.48Å; D776-F942 WeakPolarHBondContact OD1-CD2 3.27Å; D776-F942 VanDerWaalsContact OD1-CE2 3.23Å; D776-F942 WeakPolarHBondContact OD1-CE2 3.28Å; Q940-F942 PolarHBondContact O-N 3.34Å
943K63.5Low44.8Very low68 Ų6899.1 Ų99.130%0.29648%0.478SS..EExtended strand (participates in β ladder)trans-108.5163.1164.5-78.8164-78-170.50106.8L725 L747 D749 T941L725-K943 HydrophobicContact CD2-CB 4.26Å; L725-K943 HydrophobicContact CD2-CD 3.77Å; L747-K943 PolarHBondContact N-O 2.93Å; L747-K943 PolarHBondContact O-N 3.12Å; L747-K943 VanDerWaalsContact O-O 3.07Å; D749-K943 WeakPolarHBondContact OD1-CE 3.28Å; D749-K943 IonicContact OD1-NZ 3.07Å; D749-K943 PolarHBondContact OD1-NZ 3.09Å; D749-K943 IonicContact OD2-NZ 2.79Å; D749-K943 PolarHBondContact OD2-NZ 3.15Å; T941-K943 PolarHBondContact O-N 3.44Å
944T67.1Low44.6Very low52 Ų5293.4 Ų93.432%0.31945%0.452SS..EExtended strand (participates in β ladder)trans-116.4133.6-175.3-34.90000109.3G745 Y946G745-T944 CarbonylContact O-C 3.55Å; G745-T944 WeakPolarHBondContact O-CA 3.25Å; T944-Y946 WeakPolarHBondContact CB-OH 3.49Å; T944-Y946 HydrophobicContact CG2-CD1 4.49Å; T944-Y946 HydrophobicContact CG2-CE1 3.84Å; T944-Y946 HydrophobicContact CG2-CE2 4.12Å; T944-Y946 PolarHBondContact OG1-OH 3.07Å
945A61.7Low44.4Very low6 Ų692.8 Ų92.85%0.0545%0.448CS..  trans-74136.2165.300000109.7M722 D723 L734 I743 G745 L747M722-A945 HydrophobicContact CE-CB 4Å; D723-A945 WeakPolarHBondContact O-CA 3.38Å; L734-A945 HydrophobicContact CD2-CB 3.48Å; L734-A945 VanDerWaalsContact CD2-CB 3.48Å; I743-A945 WeakPolarHBondContact O-CB 3.48Å; G745-A945 PolarHBondContact O-N 3.46Å; L747-A945 HydrophobicContact CD2-CB 3.96Å
946Y64.1Low44.3Very low144 Ų14487.7 Ų87.757%0.56544%0.437SS*.EExtended strand (participates in β ladder)trans-131.5136.9173.4-64.8-69.4000111.2D723 T944 S948D723-Y946 PolarHBondContact N-O 3.3Å; D723-Y946 PolarHBondContact O-N 2.9Å; D723-Y946 VanDerWaalsContact O-N 3.08Å; T944-Y946 WeakPolarHBondContact CB-OH 3.49Å; T944-Y946 HydrophobicContact CG2-CD1 4.49Å; T944-Y946 HydrophobicContact CG2-CE1 3.84Å; T944-Y946 HydrophobicContact CG2-CE2 4.12Å; T944-Y946 PolarHBondContact OG1-OH 3.07Å; Y946-S948 PolarHBondContact O-N 2.94Å
947P59.5Low44.1Very low92 Ų9285 Ų8560%0.59742%0.423SS*.EExtended strand (participates in β ladder)trans-66125.3169.2-20.132.6000111.4M722M722-P947 HydrophobicContact SD-CB 4.28Å; M722-P947 HydrophobicContact SD-CG 4.11Å
948S53.5Low44.1Very low29 Ų2985.1 Ų85.120%0.20343%0.426CS..EExtended strand (participates in β ladder)trans-102.599.5171.3-87.40000109.9M721 D723 Y946M721-S948 PolarHBondContact N-O 3.27Å; M721-S948 VanDerWaalsContact N-O 3.16Å; M721-S948 WeakPolarHBondContact O-CA 3.43Å; M721-S948 WeakPolarHBondContact O-CB 3.42Å; M721-S948 PolarHBondContact O-N 3.49Å; D723-S948 WeakPolarHBondContact OD1-CB 3.37Å; D723-S948 PolarHBondContact OD1-OG 3.18Å; Y946-S948 PolarHBondContact O-N 2.94Å
949L47.1Very low44.1Very low143 Ų14380.9 Ų80.975%0.74942%0.419SS*.EExtended strand (participates in β ladder)trans-73.2118.4173.1-65.8166.8000110.5V720 G951V720-L949 HydrophobicContact CG2-CD2 4.17Å; L949-G951 VanDerWaalsContact C-N 3.29Å; L949-G951 PolarHBondContact O-N 3.19Å; L949-G951 VanDerWaalsContact O-N 3.11Å
950R44.7Very low43.8Very low59 Ų5982.2 Ų82.222%0.22343%0.427CS..  trans-85.161.1173.4-64.4-172.5-179.6170.94.4112.9I716 E719 T952I716-R950 VanDerWaalsContact O-CZ 3.29Å; I716-R950 PolarHBondContact O-NH1 2.83Å; I716-R950 PolarHBondContact O-NH2 3.39Å; E719-R950 VanDerWaalsContact O-CB 3.24Å; E719-R950 WeakPolarHBondContact O-CB 3.47Å; E719-R950 PolarHBondContact O-N 3.22Å; R950-T952 VanDerWaalsContact C-N 3.31Å; R950-T952 PolarHBondContact O-N 3.44Å; R950-T952 VanDerWaalsContact O-N 3.12Å
951G35.6Very low43.1Very low67 Ų6785.9 Ų85.969%0.69146%0.456SS*.SBendtrans-81.376.5162.100000110.8L949L949-G951 VanDerWaalsContact C-N 3.29Å; L949-G951 PolarHBondContact O-N 3.19Å; L949-G951 VanDerWaalsContact O-N 3.11Å
952T27.3Very low42.3Very low107 Ų10791.7 Ų91.766%0.65648%0.476SS*.SBendtrans31.2105.3179.2560000116.8R950R950-T952 VanDerWaalsContact C-N 3.31Å; R950-T952 PolarHBondContact O-N 3.44Å; R950-T952 VanDerWaalsContact O-N 3.12Å
953R32Very low41.2Very low72 Ų7296.4 Ų96.427%0.27250%0.503SS..  167.1109.5118.8-88.8-177.9163.9176.6-1.5113.4D693 V696 N697 M700 K955D693-R953 VanDerWaalsContact CA-NH2 3.28Å; D693-R953 PolarHBondContact O-NH2 3.37Å; D693-R953 IonicContact OD1-CZ 2.68Å; D693-R953 IonicContact OD1-NH1 2.63Å; D693-R953 PolarHBondContact OD1-NH1 3.24Å; D693-R953 IonicContact OD1-NH2 3.4Å; D693-R953 PolarHBondContact OD1-NH2 3.31Å; V696-R953 HydrophobicContact CG1-CG 4.32Å; N697-R953 PolarHBondContact OD1-NE 3.08Å; N697-R953 PolarHBondContact OD1-NH2 3.15Å; M700-R953 HydrophobicContact CB-CB 4.46Å; M700-R953 HydrophobicContact CB-CG 4.28Å; M700-R953 HydrophobicContact CE-CB 3.7Å; M700-R953 HydrophobicContact CE-CG 4.25Å; M700-R953 VanDerWaalsContact CG-CA 3.5Å; M700-R953 HydrophobicContact CG-CB 3.54Å; M700-R953 HydrophobicContact CG-CG 3.48Å; M700-R953 VanDerWaalsContact CG-CG 3.48Å; M700-R953 HydrophobicContact SD-CB 4.42Å; R953-K955 PolarHBondContact O-N 2.91Å; R953-K955 VanDerWaalsContact O-N 3.09Å
954R27Very low39.7Very low33 Ų33102.9 Ų102.913%0.12553%0.534CS..  trans-53105.8-176.5-54.9170.5169.435.84.3114.3I699 M700 N701 E702 A703 H704I699-R954 WeakPolarHBondContact O-CD 3.31Å; M700-R954 VanDerWaalsContact CA-CD 3.43Å; M700-R954 HydrophobicContact CB-CB 4.17Å; M700-R954 HydrophobicContact CB-CG 4.12Å; M700-R954 VanDerWaalsContact CE-O 3.27Å; M700-R954 WeakPolarHBondContact CE-O 3.04Å; M700-R954 HydrophobicContact CG-CB 4.39Å; M700-R954 VanDerWaalsContact CG-N 3.27Å; M700-R954 VanDerWaalsContact O-CD 3.29Å; M700-R954 WeakPolarHBondContact O-CD 3.29Å; M700-R954 WeakPolarHBondContact O-CG 3.13Å; M700-R954 VanDerWaalsContact O-CZ 3.22Å; M700-R954 PolarHBondContact O-NE 3.11Å; M700-R954 PolarHBondContact O-NH1 2.8Å; M700-R954 HydrophobicContact SD-CB 4.03Å; N701-R954 PolarHBondContact O-NH2 2.7Å; N701-R954 PolarHBondContact OD1-NH1 3.26Å; E702-R954 VanDerWaalsContact N-NE 3.18Å; E702-R954 VanDerWaalsContact O-CZ 3.27Å; E702-R954 PolarHBondContact O-NE 3.44Å; E702-R954 PolarHBondContact O-NH2 3.29Å; A703-R954 VanDerWaalsContact N-NE 3.15Å; H704-R954 HydrophobicContact CB-CG 4.31Å; H704-R954 VanDerWaalsContact CD2-CG 3.45Å; H704-R954 WeakPolarHBondContact CD2-CG 3.14Å; H704-R954 PolarHBondContact CD2-NH1 2.76Å; H704-R954 VanDerWaalsContact N-CD 3.34Å; H704-R954 VanDerWaalsContact N-CZ 3.26Å
955K29.1Very low38Very low134 Ų134106.9 Ų106.958%0.58355%0.553SS**  trans-130.8146.1152.3-65.6-177.7-174.4174.10108.3M700 R953M700-K955 HydrophobicContact CE-CD 4.28Å; M700-K955 VanDerWaalsContact CE-CE 3.46Å; M700-K955 HydrophobicContact CE-CG 3.84Å; R953-K955 PolarHBondContact O-N 2.91Å; R953-K955 VanDerWaalsContact O-N 3.09Å
956D30.9Very low36.5Very low114 Ų114113.8 Ų113.861%0.6159%0.589SS**  trans81.649.5176.2-53.7-27.7000118.4
957F28.8Very low35Very low68 Ų68112.9 Ų112.930%0.29860%0.604SS.*  trans-121.3154.8145.2-100.8-100.7000110.3A703 E706 I707 K728A703-F957 HydrophobicContact CB-CB 3.84Å; E706-F957 HydrophobicContact CB-CD1 4.41Å; I707-F957 HydrophobicContact CB-CE2 4.26Å; I707-F957 HydrophobicContact CB-CZ 4.16Å; I707-F957 HydrophobicContact CD1-CD2 3.64Å; I707-F957 HydrophobicContact CD1-CE2 3.68Å; I707-F957 HydrophobicContact CD1-CG 4.36Å; I707-F957 HydrophobicContact CD1-CZ 4.43Å; I707-F957 HydrophobicContact CG1-CD1 4.16Å; I707-F957 HydrophobicContact CG1-CD2 3.59Å; I707-F957 HydrophobicContact CG1-CE1 4.11Å; I707-F957 HydrophobicContact CG1-CE2 3.53Å; I707-F957 HydrophobicContact CG1-CG 3.92Å; I707-F957 HydrophobicContact CG1-CZ 3.8Å; I707-F957 HydrophobicContact CG2-CE2 3.95Å; I707-F957 HydrophobicContact CG2-CZ 3.85Å; K728-F957 HydrophobicContact CD-CE2 4.29Å; K728-F957 HydrophobicContact CG-CE2 3.59Å; K728-F957 HydrophobicContact CG-CZ 3.61Å
958L29Very low33.8Very low111 Ų111114.3 Ų114.358%0.58162%0.616SS**  trans104.879.6-159.7-74.9168.5000113.6K11K11-L958 PolarHBondContact NZ-O 3.16Å
959N32.7Very low32.9Very low121 Ų121120 Ų12065%0.64764%0.644SS**  trans-178.196.9150.9-100.417.2000107
960H32Very low32.4Very low178 Ų178120.1 Ų120.182%0.82465%0.645SS**  trans157.866.3143.8-83.2-60.7000112.9
961S32Very low31.9Very low107 Ų107122.3 Ų122.375%0.74867%0.67SS**  trans-142.8152.2139.673.20000107
962K33.7Very low31.8Very low184 Ų184127.3 Ų127.380%0.868%0.68SS**  cis-126.5150.76.2-66.2172.3179.6176.40111.4
963N34.5Very low31.9Very low135 Ų135126.9 Ų126.972%0.72268%0.681SS**  trans18.6121.6146.6-49.82.9000118.7
964E30.9Very low32Very low204 Ų204128.9 Ų128.995%0.95370%0.701SS**  trans-69.7120.7142.2-69.3172.9147.700108.2
965L31.4Very low32.3Very low137 Ų137134.7 Ų134.772%0.71773%0.734SS**  trans-125.1162.2157.2-98.4163000106.4
966D31.5Very low32.5Very low150 Ų150133.7 Ų133.780%0.80274%0.739SS**  trans61.786.7174.4-51.3-26.6000116.8
967S31.9Very low32.6Very low125 Ų125135.1 Ų135.187%0.87475%0.747SS**  176.994.1117.844.50000114.3
968S34.9Very low32.8Very low122 Ų122135.5 Ų135.585%0.85376%0.763SS**  trans-153.5129.3144.451.40000110.4
969N33.9Very low33Very low150 Ų150139.5 Ų139.580%0.80278%0.775SS**  trans-86.8164.8178.9-74.6-52.6000111.3
970N35.6Very low33.1Very low144 Ų144140.1 Ų140.177%0.7778%0.784SS**  trans74.4101.6157-61-17.1000118.9
971S34.6Very low33.3Very low105 Ų105137 Ų13773%0.73478%0.779SS**  94.3154.4115.778.80000120.2
972L33.1Very low33.7Very low172 Ų172137.5 Ų137.590%0.90178%0.78SS**  trans73.1127.8170.9-66165.4000117
973S30Very low33.6Very low99 Ų99137.6 Ų137.669%0.69278%0.783SS**  trans-102.2-172.9-163.753.20000112.9
974T35.3Very low33.7Very low113 Ų113140.8 Ų140.869%0.69379%0.793SS**  trans94.7128.7144.90.10000119
975L32.6Very low33.8Very low155 Ų155135.7 Ų135.781%0.81278%0.78SS**  trans75143.8158.7-53.8177.9000119.1
976V33.4Very low34.1Very low113 Ų113135.6 Ų135.669%0.68578%0.781SS**  cis-165.3165.5-34.2107.70000110.5
977N33.6Very low34.5Very low145 Ų145135.4 Ų135.478%0.77578%0.78SS**  trans-28.2161.4165.8-30.8-34.7000117.1
978A32.9Very low34.9Very low76 Ų76134 Ų13463%0.62877%0.77SS**  cis-151.5-173.53.700000109
979F31.7Very low35.1Very low194 Ų194135.2 Ų135.285%0.85177%0.767SS**  -170.8153.164.1-99.4-85000112.3
980V36.7Very low35.2Very low135 Ų135134 Ų13482%0.81877%0.765SS**  trans-143.2135.1168.3173.50000107.7
981P36.1Very low35.4Very low111 Ų111132.5 Ų132.572%0.72176%0.761SS**  -152.3-174.1128.942.3-24.6000112.9
982P38.7Very low35.5Very low119 Ų119132.6 Ų132.677%0.77376%0.758SS**  -132-174.3-7141-24.3000113.1
983Q31.7Very low35.8Very low186 Ų186129.7 Ų129.787%0.86975%0.747SS**  trans-81157.5173.6-66-179.8-19.400113.7
984Q37Very low36.2Very low201 Ų201130.2 Ų130.294%0.93975%0.746SS**  trans-137156.7145.1-77-164.1-13.400110.4
985S33.6Very low36.4Very low97 Ų97131.1 Ų131.168%0.67875%0.747SS**  trans-99.7162.5-173.955.30000113.1
986N38.4Very low36.5Very low136 Ų136129.4 Ų129.473%0.72774%0.743SS**  177.5125.3114.2-85.4-12.7000114.5
987N39.7Very low36.6Very low146 Ų146129 Ų12978%0.78175%0.745SS**  trans47.4139.6137.4-67.9-5.4000124.8
988S39.3Very low36.9Very low95 Ų95132.5 Ų132.566%0.66477%0.772SS**  trans87.912113667.70000120.8
989N38.9Very low37.1Very low147 Ų147135.3 Ų135.379%0.78678%0.779SS**  59.6141.9127.8-53.2-3000118.7
990T37.5Very low37.3Very low125 Ų125132.2 Ų132.277%0.76778%0.775SS**  cis-154.4-174.615.9-18.60000111.4
991T38.3Very low37.4Very low113 Ų113132.1 Ų132.169%0.69377%0.773SS**  trans-51.3172.3163.558.90000113.1
992T38.1Very low37.4Very low107 Ų107133.3 Ų133.366%0.65678%0.776SS**  cis-167.914931-19.30000112.7
993T38.4Very low37.4Very low111 Ų111134.2 Ų134.268%0.68178%0.776SS**  trans50.7132140.9530000124.8
994T39.2Very low37.7Very low109 Ų109130.7 Ų130.767%0.66977%0.77SS**  80.3120.6127.756.70000124.1
995N38.2Very low37.8Very low133 Ų133125.7 Ų125.771%0.71176%0.758SS**  101.6118.6118-74.89.7000123.2
996T35.7Very low38.1Very low118 Ų118127.9 Ų127.972%0.72476%0.764SS**  trans78.6124.9130.254.80000122.7
997S35.3Very low38.1Very low106 Ų106127.3 Ų127.374%0.74177%0.767SS**  trans59.5103.214062.80000119.6
998T38.7Very low38Very low217 Ų217125.5 Ų125.5100%1.33177%0.766SS**  -133.6086.748.80000109.8

Retrieved 998 of 998 residues in 934.5 ms (Link to these results)

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