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Acylphosphatase-1

AlphaFold DB , UniProt , Accession P56544, Species DROME (Drosophila melanogaster, Fruit fly), Gene Acyp, Length 120 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
1M35.3Very low74.7Confident230 Ų23071.3 Ų71.3100%1.13339%0.387SS*.  0109.50-74.8162153.300107T3M1-T3 VanDerWaalsContact C-N 3.28Å; M1-T3 PolarHBondContact O-N 3.34Å
2A46Very low76.2Confident97 Ų9767.7 Ų67.780%0.80237%0.366SS*.  trans-74.890173.900000107.2H4A2-H4 PolarHBondContact O-N 3Å
3T51.8Low77.2Confident96 Ų9662.5 Ų62.559%0.58934%0.338SS*.  trans-59.3130.2174.4490000107.6M1 N5M1-T3 VanDerWaalsContact C-N 3.28Å; M1-T3 PolarHBondContact O-N 3.34Å; T3-N5 WeakPolarHBondContact CB-OD1 3.48Å; T3-N5 PolarHBondContact O-N 2.87Å; T3-N5 PolarHBondContact OG1-ND2 2.9Å; T3-N5 PolarHBondContact OG1-OD1 2.99Å
4H62.9Low78.1Confident154 Ų15460.7 Ų60.771%0.71333%0.326SS*.  trans-7358.6-177.9-67.7-100.1000110.3A2 V6A2-H4 PolarHBondContact O-N 3Å; H4-V6 VanDerWaalsContact C-N 3.33Å; H4-V6 PolarHBondContact O-N 2.69Å
5N78.7Confident78.6Confident57 Ų5757.8 Ų57.831%0.30532%0.316SS..  trans-8087.9-175.3-66.69.7000108.1T3 E85T3-N5 WeakPolarHBondContact CB-OD1 3.48Å; T3-N5 PolarHBondContact O-N 2.87Å; T3-N5 PolarHBondContact OG1-ND2 2.9Å; T3-N5 PolarHBondContact OG1-OD1 2.99Å; N5-E85 HydrophobicContact CB-CG 4.16Å; N5-E85 VanDerWaalsContact CG-OE2 3.24Å; N5-E85 PolarHBondContact ND2-OE2 2.7Å
6V86.1Confident78.9Confident8 Ų866 Ų665%0.04834%0.34CS..EExtended strand (participates in β ladder)trans-71.7126.4169.3-179.20000106.4H4 E52 E85 R86 Y89H4-V6 VanDerWaalsContact C-N 3.33Å; H4-V6 PolarHBondContact O-N 2.69Å; V6-E52 HydrophobicContact CG1-CB 4.27Å; V6-E85 CarbonylContact O-C 3.55Å; V6-R86 HydrophobicContact CB-CB 4.43Å; V6-R86 WeakPolarHBondContact CB-O 3.44Å; V6-R86 PolarHBondContact N-O 2.77Å; V6-R86 CarbonylContact O-C 3.53Å; V6-R86 WeakPolarHBondContact O-CA 3.14Å; V6-R86 WeakPolarHBondContact O-CB 3.37Å; V6-R86 PolarHBondContact O-N 2.96Å; V6-Y89 HydrophobicContact CG1-CD1 3.86Å; V6-Y89 HydrophobicContact CG1-CE1 3.79Å; V6-Y89 HydrophobicContact CG1-CG 4.33Å; V6-Y89 HydrophobicContact CG2-CD2 4.14Å; V6-Y89 HydrophobicContact CG2-CE1 4.27Å; V6-Y89 HydrophobicContact CG2-CE2 3.72Å
7H91Very high78.7Confident35 Ų3562.2 Ų62.216%0.16232%0.321CS..EExtended strand (participates in β ladder)trans-102.4149.8173.3-73-168.9000108.8E52 G53 M58 R84 E85H7-E52 CarbonylContact O-C 3.57Å; H7-E52 WeakPolarHBondContact O-CA 3.01Å; H7-G53 PolarHBondContact N-O 3.44Å; H7-G53 PolarHBondContact O-N 3.21Å; H7-M58 HydrophobicContact CB-CE 4.39Å; H7-M58 HydrophobicContact CB-SD 3.43Å; H7-M58 WeakPolarHBondContact CB-SD 3.1Å; H7-R84 CarbonylContact C-O 3.51Å; H7-R84 WeakPolarHBondContact CA-O 3.37Å; H7-E85 IonicContact NE2-OE2 2.84Å
8S92Very high78.3Confident3 Ų363.7 Ų63.72%0.02133%0.326CS..EExtended strand (participates in β ladder)trans-119.8137.9173.152.90000110.2Y50 I51 Q83 R84 R86S8-Y50 WeakPolarHBondContact CB-OH 2.91Å; S8-Y50 PolarHBondContact OG-OH 3.43Å; S8-I51 CarbonylContact C-O 3.49Å; S8-I51 WeakPolarHBondContact CA-O 3.44Å; S8-Q83 CarbonylContact O-C 3.59Å; S8-Q83 WeakPolarHBondContact O-CA 3.45Å; S8-R84 PolarHBondContact N-O 3.42Å; S8-R84 PolarHBondContact O-N 2.8Å; S8-R84 PolarHBondContact OG-O 3.29Å; S8-R86 WeakPolarHBondContact OG-CG 3.33Å; S8-R86 PolarHBondContact OG-NE 2.93Å
9C92.5Very high78.1Confident1 Ų164.6 Ų64.61%0.00735%0.353CS..EExtended strand (participates in β ladder)trans-149.3130.4179.8-1760000109.4I51 M58 S81 Q83C9-I51 HydrophobicContact CB-CG1 4.47Å; C9-I51 PolarHBondContact N-O 2.87Å; C9-I51 VanDerWaalsContact O-CG1 3.3Å; C9-I51 WeakPolarHBondContact O-CG1 2.93Å; C9-I51 PolarHBondContact O-N 3.34Å; C9-M58 HydrophobicContact CB-CE 3.15Å; C9-S81 PolarHBondContact SG-O 2.88Å; C9-Q83 HydrophobicContact CB-CG 4.14Å
10E93.3Very high78.1Confident100 Ų10062.5 Ų62.547%0.46734%0.342SS..EExtended strand (participates in β ladder)trans-84.7145.4165.1-61.6167100.500110.4G49 Y50 F80 S81E10-G49 CarbonylContact C-O 3.6Å; E10-G49 WeakPolarHBondContact CA-O 3.28Å; E10-Y50 HydrophobicContact CG-CD2 3.52Å; E10-Y50 HydrophobicContact CG-CE2 4.28Å; E10-Y50 HydrophobicContact CG-CG 4.42Å; E10-F80 WeakPolarHBondContact O-CA 3.39Å; E10-S81 VanDerWaalsContact CA-OG 3.26Å; E10-S81 WeakPolarHBondContact CA-OG 3.46Å; E10-S81 VanDerWaalsContact CB-OG 3.24Å; E10-S81 WeakPolarHBondContact CB-OG 3.47Å; E10-S81 PolarHBondContact N-OG 3.27Å; E10-S81 PolarHBondContact O-N 3.29Å; E10-S81 PolarHBondContact O-OG 3.19Å
11F92.2Very high78.1Confident3 Ų364.4 Ų64.41%0.01335%0.352CS..EExtended strand (participates in β ladder)trans-130.9146174.764.9-85.7000110.2V13 C39 K48 G49 I51 L65 E79 F80F11-V13 HydrophobicContact CD2-CG2 3.8Å; F11-V13 HydrophobicContact CE2-CG2 4.11Å; F11-C39 HydrophobicContact CZ-CB 4.3Å; F11-K48 CarbonylContact O-C 3.46Å; F11-K48 WeakPolarHBondContact O-CA 3.37Å; F11-G49 VanDerWaalsContact CE1-C 3.48Å; F11-G49 PolarHBondContact N-O 3.41Å; F11-G49 PolarHBondContact O-N 2.83Å; F11-I51 HydrophobicContact CD1-CG1 4.15Å; F11-I51 HydrophobicContact CE1-CG1 4.4Å; F11-I51 HydrophobicContact CE1-CG2 3.93Å; F11-L65 HydrophobicContact CB-CD1 4.21Å; F11-L65 HydrophobicContact CD1-CD1 4.07Å; F11-L65 HydrophobicContact CD2-CD1 3.53Å; F11-L65 HydrophobicContact CD2-CD2 4.14Å; F11-L65 HydrophobicContact CD2-CG 4.48Å; F11-L65 HydrophobicContact CE1-CD1 4.33Å; F11-L65 HydrophobicContact CE2-CD1 3.82Å; F11-L65 HydrophobicContact CE2-CD2 3.83Å; F11-L65 HydrophobicContact CG-CD1 3.66Å; F11-L65 HydrophobicContact CZ-CD1 4.21Å; F11-L65 HydrophobicContact CZ-CD2 4.48Å; F11-E79 CarbonylContact C-O 3.48Å; F11-E79 WeakPolarHBondContact CA-O 3.49Å; F11-F80 HydrophobicContact CB-CD1 3.58Å; F11-F80 HydrophobicContact CB-CE1 3.76Å
12E92Very high80.3Confident28 Ų2853.5 Ų53.513%0.13130%0.299CS..EExtended strand (participates in β ladder)trans-127.8121.5172.6-175.1167.7-163.800109.3F14 T46 V47 K48 V78 E79E12-F14 HydrophobicContact CB-CE2 3.92Å; E12-F14 HydrophobicContact CB-CZ 4.39Å; E12-F14 HydrophobicContact CG-CD2 4.15Å; E12-F14 HydrophobicContact CG-CE1 4.42Å; E12-F14 HydrophobicContact CG-CE2 3.5Å; E12-F14 HydrophobicContact CG-CZ 3.66Å; E12-T46 PolarHBondContact OE1-OG1 2.78Å; E12-V47 CarbonylContact C-O 3.6Å; E12-V47 WeakPolarHBondContact CA-O 3.25Å; E12-K48 HydrophobicContact CB-CG 4.13Å; E12-K48 HydrophobicContact CG-CG 3.79Å; E12-K48 WeakPolarHBondContact OE1-CE 2.96Å; E12-K48 IonicContact OE1-NZ 3.83Å; E12-K48 WeakPolarHBondContact OE2-CE 3.27Å; E12-K48 IonicContact OE2-NZ 3.75Å; E12-K48 PolarHBondContact OE2-NZ 3.29Å; E12-V78 CarbonylContact O-C 3.59Å; E12-V78 WeakPolarHBondContact O-CA 3.26Å; E12-E79 PolarHBondContact N-O 3.45Å; E12-E79 PolarHBondContact O-N 2.99Å
13V90Very high82.1Confident0 Ų052.5 Ų52.50%027%0.274CS..EExtended strand (participates in β ladder)trans-103.2117.2-179.4-1680000108.6F11 V17 F22 T46 V47 L65 I75 V78F11-V13 HydrophobicContact CD2-CG2 3.8Å; F11-V13 HydrophobicContact CE2-CG2 4.11Å; V13-V17 HydrophobicContact CB-CG1 4.44Å; V13-V17 HydrophobicContact CG1-CG1 3.72Å; V13-F22 HydrophobicContact CB-CZ 4.43Å; V13-F22 HydrophobicContact CG1-CE2 4.41Å; V13-F22 HydrophobicContact CG1-CZ 4.11Å; V13-F22 HydrophobicContact CG2-CE1 4.17Å; V13-F22 HydrophobicContact CG2-CZ 3.96Å; V13-T46 WeakPolarHBondContact O-CA 3.36Å; V13-T46 WeakPolarHBondContact O-CB 3.43Å; V13-V47 HydrophobicContact CB-CB 4.3Å; V13-V47 PolarHBondContact N-O 2.77Å; V13-V47 PolarHBondContact O-N 2.96Å; V13-L65 HydrophobicContact CG2-CD2 4.13Å; V13-I75 HydrophobicContact CG1-CB 4.39Å; V13-I75 HydrophobicContact CG1-CG1 3.88Å; V13-I75 HydrophobicContact CG1-CG2 3.82Å; V13-V78 HydrophobicContact CG1-CG2 4.26Å; V13-V78 HydrophobicContact CG2-CG1 4.25Å
14F89.5Confident83.7Confident38 Ų3855.2 Ų55.217%0.16727%0.273CS..EExtended strand (participates in β ladder)trans-97.1142.7176-60.2-101.1000110E12 T46 E76 K77 E79E12-F14 HydrophobicContact CB-CE2 3.92Å; E12-F14 HydrophobicContact CB-CZ 4.39Å; E12-F14 HydrophobicContact CG-CD2 4.15Å; E12-F14 HydrophobicContact CG-CE1 4.42Å; E12-F14 HydrophobicContact CG-CE2 3.5Å; E12-F14 HydrophobicContact CG-CZ 3.66Å; F14-T46 HydrophobicContact CB-CG2 4.35Å; F14-T46 HydrophobicContact CD1-CG2 3.45Å; F14-T46 VanDerWaalsContact CD1-CG2 3.45Å; F14-T46 HydrophobicContact CE1-CG2 3.85Å; F14-T46 HydrophobicContact CG-CG2 3.98Å; F14-E76 PolarHBondContact O-N 3.45Å; F14-K77 HydrophobicContact CB-CB 4.06Å; F14-K77 HydrophobicContact CD2-CB 4.25Å; F14-K77 HydrophobicContact CD2-CD 4.48Å; F14-K77 HydrophobicContact CG-CB 4.43Å; F14-K77 PolarHBondContact N-O 3.29Å; F14-K77 PolarHBondContact O-N 2.87Å; F14-E79 HydrophobicContact CD2-CG 4.33Å; F14-E79 HydrophobicContact CE2-CB 4.12Å; F14-E79 HydrophobicContact CE2-CG 3.7Å; F14-E79 WeakPolarHBondContact CE2-OE2 3.44Å; F14-E79 VanDerWaalsContact CZ-OE2 3.3Å; F14-E79 WeakPolarHBondContact CZ-OE2 3.4Å
15G85.1Confident84.9Confident17 Ų1750.6 Ų50.618%0.17525%0.252CS..EExtended strand (participates in β ladder)trans129.5-160.8177.600000112.6V17 S74 E76G15-V17 VanDerWaalsContact C-N 3.3Å; G15-V17 PolarHBondContact O-N 2.99Å; G15-S74 CarbonylContact C-O 3.57Å; G15-S74 VanDerWaalsContact CA-O 3.25Å; G15-S74 WeakPolarHBondContact CA-O 3.39Å; G15-E76 WeakPolarHBondContact CA-OE2 3.22Å
16R83.5Confident85.3Confident189 Ų18947.9 Ų47.971%0.71324%0.238SC*.EExtended strand (participates in β ladder)trans-82.975.4179.5-162.6174.9-175.11791.2110.4S73 S74R16-S73 VanDerWaalsContact O-CA 3.3Å; R16-S73 WeakPolarHBondContact O-CA 3.35Å; R16-S73 WeakPolarHBondContact O-CB 3.36Å; R16-S74 PolarHBondContact N-O 3.5Å; R16-S74 PolarHBondContact O-N 3.34Å
17V75.7Confident85.5Confident2 Ų249.4 Ų49.41%0.01225%0.245CC..  trans-112-7.3-173.9-67.20000114.5V13 G15 V20 F22 V47 I75V13-V17 HydrophobicContact CB-CG1 4.44Å; V13-V17 HydrophobicContact CG1-CG1 3.72Å; G15-V17 VanDerWaalsContact C-N 3.3Å; G15-V17 PolarHBondContact O-N 2.99Å; V17-V20 WeakPolarHBondContact O-CG2 3.35Å; V17-F22 HydrophobicContact CB-CD2 4.4Å; V17-F22 HydrophobicContact CB-CG 4.47Å; V17-F22 HydrophobicContact CG1-CD2 4.15Å; V17-F22 HydrophobicContact CG1-CE2 4.25Å; V17-V47 HydrophobicContact CB-CG2 3.81Å; V17-V47 HydrophobicContact CG2-CB 4.12Å; V17-V47 HydrophobicContact CG2-CG2 3.55Å; V17-I75 HydrophobicContact CG1-CG1 4.43Å
18Q71.8Confident85.5Confident88 Ų8854.1 Ų54.141%0.41126%0.261SS..SBendtrans-90.2142.9173-64.8-174.1-16.600111V20 N41 S42 G45Q18-V20 VanDerWaalsContact C-N 3.3Å; Q18-V20 PolarHBondContact O-N 2.84Å; Q18-N41 HydrophobicContact CG-CB 4.37Å; Q18-S42 PolarHBondContact NE2-O 2.77Å; Q18-G45 VanDerWaalsContact NE2-CA 3.31Å
19G73.5Confident85.4Confident82 Ų8256.9 Ų56.985%0.84527%0.273SS*.SBendtrans78.81.8179.200000116.1
20V78.4Confident85.3Confident22 Ų2256.8 Ų56.813%0.13327%0.273CS..SBendtrans-113.721.4-173.9-60.60000113.5V17 Q18 F22 S70 L72V17-V20 WeakPolarHBondContact O-CG2 3.35Å; Q18-V20 VanDerWaalsContact C-N 3.3Å; Q18-V20 PolarHBondContact O-N 2.84Å; V20-F22 HydrophobicContact CG2-CB 4.14Å; V20-F22 PolarHBondContact O-N 3.04Å; V20-S70 PolarHBondContact O-OG 2.9Å; V20-L72 HydrophobicContact CB-CB 4.07Å; V20-L72 HydrophobicContact CG1-CB 4.23Å; V20-L72 WeakPolarHBondContact CG1-O 3.4Å
21N78.5Confident85.2Confident102 Ų10258.4 Ų58.455%0.54528%0.278SS..  trans53.823.4-176.9-72.623000115.2R23 R24 H25N21-R23 VanDerWaalsContact C-N 3.27Å; N21-R23 PolarHBondContact O-N 2.89Å; N21-R24 WeakPolarHBondContact O-CB 3.43Å; N21-R24 PolarHBondContact O-N 3.39Å; N21-H25 PolarHBondContact O-N 3.16Å
22F81.7Confident85.2Confident2 Ų263.6 Ų63.61%0.00931%0.31CS..Hα-helixtrans-51.1-46-179.3-168.9-85.2000112.4V13 V17 V20 R24 H25 A26 V47 L65 I75V13-F22 HydrophobicContact CB-CZ 4.43Å; V13-F22 HydrophobicContact CG1-CE2 4.41Å; V13-F22 HydrophobicContact CG1-CZ 4.11Å; V13-F22 HydrophobicContact CG2-CE1 4.17Å; V13-F22 HydrophobicContact CG2-CZ 3.96Å; V17-F22 HydrophobicContact CB-CD2 4.4Å; V17-F22 HydrophobicContact CB-CG 4.47Å; V17-F22 HydrophobicContact CG1-CD2 4.15Å; V17-F22 HydrophobicContact CG1-CE2 4.25Å; V20-F22 HydrophobicContact CG2-CB 4.14Å; V20-F22 PolarHBondContact O-N 3.04Å; F22-R24 VanDerWaalsContact C-N 3.28Å; F22-R24 PolarHBondContact O-N 3.34Å; F22-H25 PolarHBondContact O-N 3.07Å; F22-H25 VanDerWaalsContact O-N 3.13Å; F22-A26 HydrophobicContact CE1-CB 4.44Å; F22-A26 PolarHBondContact O-N 3.03Å; F22-V47 HydrophobicContact CD1-CB 4.3Å; F22-V47 HydrophobicContact CD1-CG1 3.95Å; F22-V47 HydrophobicContact CD1-CG2 4.12Å; F22-V47 HydrophobicContact CE1-CB 4.43Å; F22-V47 HydrophobicContact CE1-CG1 4.05Å; F22-L65 HydrophobicContact CE1-CD2 3.9Å; F22-L65 HydrophobicContact CZ-CD2 3.66Å; F22-I75 HydrophobicContact CE2-CD1 4.17Å; F22-I75 HydrophobicContact CE2-CG1 4.31Å
23R84.1Confident85.1Confident76 Ų7663.8 Ų63.829%0.28731%0.312SS..Hα-helixtrans-55.9-39.4179.3-58.4-178.1-67.3-170.4-5.3112.5N21 L27 N41 I96 D99N21-R23 VanDerWaalsContact C-N 3.27Å; N21-R23 PolarHBondContact O-N 2.89Å; R23-L27 WeakPolarHBondContact O-CB 3.3Å; R23-L27 PolarHBondContact O-N 3.18Å; R23-N41 VanDerWaalsContact CZ-ND2 3.35Å; R23-N41 PolarHBondContact NH1-ND2 3.27Å; R23-N41 VanDerWaalsContact NH1-ND2 3.18Å; R23-I96 HydrophobicContact CB-CD1 3.77Å; R23-I96 HydrophobicContact CB-CG1 4.06Å; R23-I96 HydrophobicContact CB-CG2 3.91Å; R23-I96 HydrophobicContact CG-CG2 4.21Å; R23-D99 IonicContact CZ-OD2 2.89Å; R23-D99 IonicContact NH1-OD1 2.64Å; R23-D99 PolarHBondContact NH1-OD1 3.32Å; R23-D99 IonicContact NH1-OD2 3.68Å; R23-D99 PolarHBondContact NH1-OD2 3.22Å; R23-D99 IonicContact NH2-OD2 3.27Å
24R85.4Confident85.1Confident153 Ų15365.9 Ų65.958%0.57733%0.333SS*.Hα-helixtrans-69.7-38.5179.3-170.7176.3-176.1176.70.4112.1N21 F22 R28N21-R24 WeakPolarHBondContact O-CB 3.43Å; N21-R24 PolarHBondContact O-N 3.39Å; F22-R24 VanDerWaalsContact C-N 3.28Å; F22-R24 PolarHBondContact O-N 3.34Å; R24-R28 PolarHBondContact O-N 2.74Å; R24-R28 VanDerWaalsContact O-N 3.13Å
25H87.5Confident85.2Confident57 Ų5764.2 Ų64.226%0.26433%0.326SS..Hα-helixtrans-68.7-45.1175.9-79.9-105.2000111.4N21 F22 L27 R28 K29 W64N21-H25 PolarHBondContact O-N 3.16Å; F22-H25 PolarHBondContact O-N 3.07Å; F22-H25 VanDerWaalsContact O-N 3.13Å; H25-L27 VanDerWaalsContact C-N 3.35Å; H25-L27 PolarHBondContact O-N 2.77Å; H25-R28 PolarHBondContact O-N 2.83Å; H25-K29 PolarHBondContact O-N 3.4Å; H25-W64 HydrophobicContact CB-CH2 3.74Å; H25-W64 HydrophobicContact CB-CZ2 3.85Å
26A88.2Confident85.5Confident0 Ų067.5 Ų67.50%033%0.333CS..Hα-helixtrans-59-45.2176.100000111.7F22 R28 K29 A30 M61 W64F22-A26 HydrophobicContact CE1-CB 4.44Å; F22-A26 PolarHBondContact O-N 3.03Å; A26-R28 PolarHBondContact O-N 3Å; A26-K29 PolarHBondContact O-N 2.76Å; A26-A30 VanDerWaalsContact O-CB 3.28Å; A26-A30 WeakPolarHBondContact O-CB 3.01Å; A26-A30 PolarHBondContact O-N 3.2Å; A26-M61 HydrophobicContact CB-CE 4.24Å; A26-W64 HydrophobicContact CB-CH2 4.33Å; A26-W64 HydrophobicContact CB-CZ3 4.11Å
27L89.8Confident86Confident39 Ų3958.5 Ų58.520%0.20430%0.299CS..Hα-helixtrans-57.1-47174.317567.7000112.2R23 H25 K31 F94 I96R23-L27 WeakPolarHBondContact O-CB 3.3Å; R23-L27 PolarHBondContact O-N 3.18Å; H25-L27 VanDerWaalsContact C-N 3.35Å; H25-L27 PolarHBondContact O-N 2.77Å; L27-K31 HydrophobicContact CD1-CD 4.4Å; L27-K31 HydrophobicContact CD1-CG 4.45Å; L27-K31 WeakPolarHBondContact O-CB 3.45Å; L27-K31 WeakPolarHBondContact O-CG 3.37Å; L27-K31 PolarHBondContact O-N 2.79Å; L27-F94 HydrophobicContact CB-CD1 4.23Å; L27-F94 HydrophobicContact CB-CE1 4.5Å; L27-F94 HydrophobicContact CD1-CB 4.2Å; L27-F94 HydrophobicContact CD1-CD1 3.69Å; L27-F94 HydrophobicContact CD1-CG 4.44Å; L27-F94 WeakPolarHBondContact CD1-O 3.4Å; L27-I96 HydrophobicContact CB-CD1 4.3Å; L27-I96 HydrophobicContact CB-CG1 4.4Å; L27-I96 HydrophobicContact CD2-CD1 4.07Å; L27-I96 HydrophobicContact CD2-CG1 4.46Å
28R90Very high86.8Confident134 Ų13459.8 Ų59.851%0.50630%0.304SS..Hα-helixtrans-63.3-46.7179.9-172-175.6-68.2136.6-6111R24 H25 A26 K31 T32R24-R28 PolarHBondContact O-N 2.74Å; R24-R28 VanDerWaalsContact O-N 3.13Å; H25-R28 PolarHBondContact O-N 2.83Å; A26-R28 PolarHBondContact O-N 3Å; R28-K31 PolarHBondContact O-N 3.13Å; R28-T32 PolarHBondContact O-N 3.25Å; R28-T32 PolarHBondContact O-OG1 3.2Å; R28-T32 VanDerWaalsContact O-OG1 3.08Å
29K90.3Very high87.7Confident61 Ų6155.6 Ų55.627%0.26529%0.285SS..Hα-helixtrans-63.5-45.9179.6-171.570.6174-177.20111.5H25 A26 K31 T32 L33 M61 W64H25-K29 PolarHBondContact O-N 3.4Å; A26-K29 PolarHBondContact O-N 2.76Å; K29-K31 VanDerWaalsContact C-N 3.33Å; K29-K31 PolarHBondContact O-N 2.98Å; K29-T32 PolarHBondContact O-N 3.01Å; K29-L33 HydrophobicContact CD-CD1 4.39Å; K29-L33 HydrophobicContact CG-CD1 4Å; K29-L33 WeakPolarHBondContact O-CG 3.43Å; K29-L33 PolarHBondContact O-N 2.92Å; K29-M61 HydrophobicContact CB-SD 4.18Å; K29-M61 HydrophobicContact CG-SD 3.82Å; K29-W64 HydrophobicContact CB-CD2 4.14Å; K29-W64 HydrophobicContact CB-CE3 4.29Å; K29-W64 HydrophobicContact CB-CH2 4.5Å; K29-W64 HydrophobicContact CB-CZ2 4.31Å; K29-W64 HydrophobicContact CB-CZ3 4.47Å; K29-W64 HydrophobicContact CD-CD2 4.23Å; K29-W64 HydrophobicContact CD-CG 3.96Å; K29-W64 HydrophobicContact CG-CB 4.42Å; K29-W64 HydrophobicContact CG-CD2 3.72Å; K29-W64 HydrophobicContact CG-CE3 4.11Å; K29-W64 HydrophobicContact CG-CG 3.84Å
30A90.9Very high88.5Confident0 Ų053.5 Ų53.50%025%0.253CS..Hα-helixtrans-58.6-44.8176.100000111.5A26 T32 L33 G34 L35 M61 F94A26-A30 VanDerWaalsContact O-CB 3.28Å; A26-A30 WeakPolarHBondContact O-CB 3.01Å; A26-A30 PolarHBondContact O-N 3.2Å; A30-T32 PolarHBondContact O-N 3.1Å; A30-L33 CarbonylContact O-C 3.39Å; A30-L33 PolarHBondContact O-N 3.02Å; A30-G34 PolarHBondContact O-N 3.24Å; A30-L35 HydrophobicContact CB-CB 4.21Å; A30-L35 PolarHBondContact O-N 2.83Å; A30-M61 HydrophobicContact CB-CE 4.41Å; A30-F94 HydrophobicContact CB-CB 3.88Å; A30-F94 HydrophobicContact CB-CD1 3.99Å; A30-F94 HydrophobicContact CB-CD2 3.61Å; A30-F94 HydrophobicContact CB-CE1 4.42Å; A30-F94 HydrophobicContact CB-CE2 4.11Å; A30-F94 HydrophobicContact CB-CG 3.54Å; A30-F94 HydrophobicContact CB-CZ 4.47Å
31K90.6Very high88.9Confident133 Ų13353 Ų5358%0.57825%0.25SC*.Hα-helixtrans-60.6-44174.7-78.1-174174.1-170.80112.8L27 R28 K29 L33 G34L27-K31 HydrophobicContact CD1-CD 4.4Å; L27-K31 HydrophobicContact CD1-CG 4.45Å; L27-K31 WeakPolarHBondContact O-CB 3.45Å; L27-K31 WeakPolarHBondContact O-CG 3.37Å; L27-K31 PolarHBondContact O-N 2.79Å; R28-K31 PolarHBondContact O-N 3.13Å; K29-K31 VanDerWaalsContact C-N 3.33Å; K29-K31 PolarHBondContact O-N 2.98Å; K31-L33 VanDerWaalsContact C-N 3.29Å; K31-L33 PolarHBondContact O-N 3.13Å; K31-G34 PolarHBondContact O-N 3.33Å; K31-G34 VanDerWaalsContact O-N 3.15Å
32T91.6Very high89.2Confident112 Ų11248.7 Ų48.769%0.68723%0.227SC*.Hα-helixtrans-62-37.9177.3-60.70000112.3R28 K29 A30 G34R28-T32 PolarHBondContact O-N 3.25Å; R28-T32 PolarHBondContact O-OG1 3.2Å; R28-T32 VanDerWaalsContact O-OG1 3.08Å; K29-T32 PolarHBondContact O-N 3.01Å; A30-T32 PolarHBondContact O-N 3.1Å; T32-G34 VanDerWaalsContact C-N 3.31Å
33L90.8Very high89.2Confident32 Ų3253.7 Ų53.717%0.16826%0.263CS..Hα-helixtrans-82.4-6.2177.8-64169.3000113K29 A30 K31 L35 E57 V60 M61K29-L33 HydrophobicContact CD-CD1 4.39Å; K29-L33 HydrophobicContact CG-CD1 4Å; K29-L33 WeakPolarHBondContact O-CG 3.43Å; K29-L33 PolarHBondContact O-N 2.92Å; A30-L33 CarbonylContact O-C 3.39Å; A30-L33 PolarHBondContact O-N 3.02Å; K31-L33 VanDerWaalsContact C-N 3.29Å; K31-L33 PolarHBondContact O-N 3.13Å; L33-L35 HydrophobicContact CB-CD1 4.19Å; L33-L35 HydrophobicContact CB-CG 3.88Å; L33-L35 HydrophobicContact CD1-CD1 4.02Å; L33-L35 PolarHBondContact O-N 3.04Å; L33-E57 HydrophobicContact CB-CB 4.27Å; L33-E57 WeakPolarHBondContact O-CG 3.47Å; L33-V60 HydrophobicContact CD1-CB 4.26Å; L33-V60 HydrophobicContact CD1-CG1 4.03Å; L33-V60 HydrophobicContact CD2-CB 4.04Å; L33-V60 HydrophobicContact CD2-CG1 3.66Å; L33-V60 HydrophobicContact CG-CG1 4.49Å; L33-M61 HydrophobicContact CD1-CB 3.9Å; L33-M61 HydrophobicContact CD1-SD 4.32Å
34G90.2Very high89.1Confident44 Ų4459.1 Ų59.145%0.45428%0.283SS..THydrogen-bonded Turntrans68.617.4-173.300000114.3A30 K31 T32A30-G34 PolarHBondContact O-N 3.24Å; K31-G34 PolarHBondContact O-N 3.33Å; K31-G34 VanDerWaalsContact O-N 3.15Å; T32-G34 VanDerWaalsContact C-N 3.31Å
35L91.5Very high89Confident4 Ų452.9 Ų52.92%0.02127%0.267CS..  trans-76.3146.1174.5-62.9179.7000110.8A30 L33 I51 E52 E57 M58 M61A30-L35 HydrophobicContact CB-CB 4.21Å; A30-L35 PolarHBondContact O-N 2.83Å; L33-L35 HydrophobicContact CB-CD1 4.19Å; L33-L35 HydrophobicContact CB-CG 3.88Å; L33-L35 HydrophobicContact CD1-CD1 4.02Å; L33-L35 PolarHBondContact O-N 3.04Å; L35-I51 HydrophobicContact CD1-CD1 4.38Å; L35-I51 HydrophobicContact CD1-CG2 4.39Å; L35-E52 WeakPolarHBondContact CA-O 3.24Å; L35-E57 HydrophobicContact CD2-CB 3.68Å; L35-E57 HydrophobicContact CG-CB 4.21Å; L35-M58 HydrophobicContact CD2-CG 3.89Å; L35-M61 HydrophobicContact CD1-CB 3.38Å; L35-M61 HydrophobicContact CD1-CG 3.71Å; L35-M61 HydrophobicContact CD1-SD 4.39Å
36R92.2Very high89.1Confident85 Ų8550.6 Ų50.632%0.32126%0.257SS..EExtended strand (participates in β ladder)trans-121163.5-179.9-45.1-176.8-175.2-179-5.3110.5I51 E52 Y89 Y91 A92R36-I51 CarbonylContact O-C 3.55Å; R36-I51 VanDerWaalsContact O-CA 3.28Å; R36-I51 WeakPolarHBondContact O-CA 3.27Å; R36-E52 HydrophobicContact CB-CG 3.87Å; R36-E52 PolarHBondContact N-O 3.18Å; R36-E52 VanDerWaalsContact O-CG 3.28Å; R36-E52 WeakPolarHBondContact O-CG 3.3Å; R36-E52 PolarHBondContact O-N 3.45Å; R36-Y89 HydrophobicContact CB-CD1 4.36Å; R36-Y89 HydrophobicContact CG-CD1 3.96Å; R36-Y89 HydrophobicContact CG-CE1 4.28Å; R36-Y91 WeakPolarHBondContact CD-O 3.23Å; R36-Y91 PolarHBondContact NH1-O 3.48Å; R36-A92 WeakPolarHBondContact CD-O 3.36Å
37G93Very high89.1Confident0 Ų050.6 Ų50.60%026%0.257CS..EExtended strand (participates in β ladder)trans133.1-140.5-179.500000113Y50 N93 F94 H95G37-Y50 CarbonylContact C-O 3.52Å; G37-Y50 VanDerWaalsContact CA-O 3.28Å; G37-Y50 WeakPolarHBondContact CA-O 3.43Å; G37-N93 PolarHBondContact N-O 3.48Å; G37-F94 CarbonylContact O-C 3.57Å; G37-F94 VanDerWaalsContact O-CA 3.27Å; G37-F94 WeakPolarHBondContact O-CA 3.32Å; G37-H95 PolarHBondContact O-N 3.29Å; G37-H95 PolarHBondContact O-ND1 3.42Å
38W92.3Very high89.2Confident30 Ų3052.3 Ų52.311%0.11426%0.263CS..EExtended strand (participates in β ladder)trans-154.5162.6-176.552.1-91.3000114.1M40 G49 Y50 Y91 H95 K97W38-M40 HydrophobicContact CE3-CG 4.04Å; W38-M40 HydrophobicContact CE3-SD 4.19Å; W38-M40 HydrophobicContact CH2-SD 4.25Å; W38-M40 HydrophobicContact CZ3-CG 3.64Å; W38-M40 HydrophobicContact CZ3-SD 3.58Å; W38-M40 VanDerWaalsContact CZ3-SD 3.58Å; W38-G49 CarbonylContact O-C 3.45Å; W38-G49 WeakPolarHBondContact O-CA 3.36Å; W38-Y50 PolarHBondContact N-O 2.99Å; W38-Y50 AromaticContact NE1-CG 3.85Å; W38-Y50 PolarHBondContact O-N 3.31Å; W38-Y91 AromaticContact CD1-CE1 3.65Å; W38-Y91 AromaticContact CD1-CE2 3.93Å; W38-Y91 AromaticContact CD1-CZ 3.38Å; W38-Y91 AromaticContact NE1-CZ 3.53Å; W38-Y91 PolarHBondContact NE1-OH 2.86Å; W38-H95 CarbonylContact C-O 3.58Å; W38-H95 WeakPolarHBondContact CA-O 2.94Å; W38-H95 WeakPolarHBondContact CB-O 2.9Å; W38-K97 HydrophobicContact CB-CD 4.06Å; W38-K97 HydrophobicContact CB-CG 4.02Å; W38-K97 HydrophobicContact CD2-CD 3.7Å; W38-K97 VanDerWaalsContact CE2-NZ 3.34Å; W38-K97 HydrophobicContact CE3-CD 3.83Å; W38-K97 HydrophobicContact CG-CD 3.8Å; W38-K97 VanDerWaalsContact CG-CE 3.48Å; W38-K97 HydrophobicContact CG-CG 4.32Å
39C91.5Very high89.2Confident0 Ų046 Ų460%024%0.239CC..EExtended strand (participates in β ladder)trans-138.2149.3162.965.10000111.4F11 V47 K48 F94 H95 I96 K97F11-C39 HydrophobicContact CZ-CB 4.3Å; C39-V47 HydrophobicContact CB-CG1 4.42Å; C39-K48 CarbonylContact C-O 3.39Å; C39-K48 VanDerWaalsContact CA-O 3.22Å; C39-K48 WeakPolarHBondContact CA-O 3.19Å; C39-F94 HydrophobicContact CB-CE1 4.16Å; C39-F94 HydrophobicContact CB-CZ 3.85Å; C39-H95 PolarHBondContact N-O 3.11Å; C39-H95 VanDerWaalsContact N-O 3.1Å; C39-I96 CarbonylContact O-C 3.51Å; C39-I96 WeakPolarHBondContact O-CA 3.5Å; C39-K97 PolarHBondContact O-N 3.08Å
40M89.4Confident89.4Confident37 Ų3744.5 Ų44.518%0.18223%0.232CC..EExtended strand (participates in β ladder)trans-144.8156.6178.755.5-172.8-94.800109.6W38 V47 K48 K97 P100W38-M40 HydrophobicContact CE3-CG 4.04Å; W38-M40 HydrophobicContact CE3-SD 4.19Å; W38-M40 HydrophobicContact CH2-SD 4.25Å; W38-M40 HydrophobicContact CZ3-CG 3.64Å; W38-M40 HydrophobicContact CZ3-SD 3.58Å; W38-M40 VanDerWaalsContact CZ3-SD 3.58Å; M40-V47 CarbonylContact O-C 3.45Å; M40-K48 HydrophobicContact CG-CB 4.25Å; M40-K48 PolarHBondContact N-O 2.82Å; M40-K48 PolarHBondContact O-N 3.06Å; M40-K97 HydrophobicContact CB-CB 3.86Å; M40-P100 HydrophobicContact CE-CB 4.43Å; M40-P100 HydrophobicContact CE-CG 3.98Å
41N87.2Confident89.4Confident12 Ų1244.5 Ų44.56%0.06423%0.232CC..EExtended strand (participates in β ladder)trans-78.3138165.2-51.6-40.8000109.4Q18 R23 T46 V47 D99 P100Q18-N41 HydrophobicContact CG-CB 4.37Å; R23-N41 VanDerWaalsContact CZ-ND2 3.35Å; R23-N41 PolarHBondContact NH1-ND2 3.27Å; R23-N41 VanDerWaalsContact NH1-ND2 3.18Å; N41-T46 CarbonylContact C-O 3.25Å; N41-T46 WeakPolarHBondContact CA-O 3.28Å; N41-V47 WeakPolarHBondContact OD1-CG2 3.08Å; N41-D99 WeakPolarHBondContact CA-OD1 3.43Å; N41-D99 WeakPolarHBondContact CB-OD1 3.2Å; N41-D99 VanDerWaalsContact CG-OD1 3.22Å; N41-D99 PolarHBondContact N-OD1 3.47Å; N41-D99 PolarHBondContact ND2-OD1 3.2Å; N41-D99 PolarHBondContact ND2-OD2 2.97Å; N41-P100 WeakPolarHBondContact O-CD 3.43Å
42S85.3Confident89.5Confident11 Ų1138.2 Ų38.28%0.07721%0.205CC..  trans-74.9151.3167.7-172.20000109.9Q18 R44 G45 T46Q18-S42 PolarHBondContact NE2-O 2.77Å; S42-R44 PolarHBondContact O-N 2.83Å; S42-R44 VanDerWaalsContact O-N 3.07Å; S42-G45 PolarHBondContact O-N 2.82Å; S42-G45 VanDerWaalsContact O-N 3.16Å; S42-T46 WeakPolarHBondContact CB-O 3.16Å; S42-T46 WeakPolarHBondContact CB-OG1 3.03Å; S42-T46 PolarHBondContact N-O 2.7Å; S42-T46 PolarHBondContact OG-OG1 2.84Å
43S81.2Confident89.5Confident107 Ų10733 Ų3375%0.74817%0.173SC*.THydrogen-bonded Turntrans-59.9-17.3171.952.90000113.3G45S43-G45 VanDerWaalsContact C-N 3.32Å; S43-G45 PolarHBondContact O-N 2.74Å
44R82.8Confident89.4Confident190 Ų19038.2 Ų38.272%0.71719%0.19SC*.THydrogen-bonded Turntrans-83.51.8178.8-62.1-176.167.4-178.11.4114.6S42S42-R44 PolarHBondContact O-N 2.83Å; S42-R44 VanDerWaalsContact O-N 3.07Å
45G83.5Confident89.3Confident23 Ų2339 Ų3924%0.23719%0.187CC..SBendtrans90.50.7-17400000114.6Q18 S42 S43Q18-G45 VanDerWaalsContact NE2-CA 3.31Å; S42-G45 PolarHBondContact O-N 2.82Å; S42-G45 VanDerWaalsContact O-N 3.16Å; S43-G45 VanDerWaalsContact C-N 3.32Å; S43-G45 PolarHBondContact O-N 2.74Å
46T87.9Confident89.3Confident8 Ų841.9 Ų41.95%0.04921%0.211CC..  trans-96.1168-177.562.60000111.5E12 V13 F14 N41 S42E12-T46 PolarHBondContact OE1-OG1 2.78Å; V13-T46 WeakPolarHBondContact O-CA 3.36Å; V13-T46 WeakPolarHBondContact O-CB 3.43Å; F14-T46 HydrophobicContact CB-CG2 4.35Å; F14-T46 HydrophobicContact CD1-CG2 3.45Å; F14-T46 VanDerWaalsContact CD1-CG2 3.45Å; F14-T46 HydrophobicContact CE1-CG2 3.85Å; F14-T46 HydrophobicContact CG-CG2 3.98Å; N41-T46 CarbonylContact C-O 3.25Å; N41-T46 WeakPolarHBondContact CA-O 3.28Å; S42-T46 WeakPolarHBondContact CB-O 3.16Å; S42-T46 WeakPolarHBondContact CB-OG1 3.03Å; S42-T46 PolarHBondContact N-O 2.7Å; S42-T46 PolarHBondContact OG-OG1 2.84Å
47V88.7Confident89.3Confident0 Ų040.2 Ų40.20%021%0.208CC..EExtended strand (participates in β ladder)trans-109.1117.5170.8171.10000108.7E12 V13 V17 F22 C39 M40 N41E12-V47 CarbonylContact C-O 3.6Å; E12-V47 WeakPolarHBondContact CA-O 3.25Å; V13-V47 HydrophobicContact CB-CB 4.3Å; V13-V47 PolarHBondContact N-O 2.77Å; V13-V47 PolarHBondContact O-N 2.96Å; V17-V47 HydrophobicContact CB-CG2 3.81Å; V17-V47 HydrophobicContact CG2-CB 4.12Å; V17-V47 HydrophobicContact CG2-CG2 3.55Å; F22-V47 HydrophobicContact CD1-CB 4.3Å; F22-V47 HydrophobicContact CD1-CG1 3.95Å; F22-V47 HydrophobicContact CD1-CG2 4.12Å; F22-V47 HydrophobicContact CE1-CB 4.43Å; F22-V47 HydrophobicContact CE1-CG1 4.05Å; C39-V47 HydrophobicContact CB-CG1 4.42Å; M40-V47 CarbonylContact O-C 3.45Å; N41-V47 WeakPolarHBondContact OD1-CG2 3.08Å
48K91.4Very high89.1Confident75 Ų7540.2 Ų40.233%0.32621%0.208SC..EExtended strand (participates in β ladder)trans-98.4148.9172.2-72.4-176173.4-163.60110.2F11 E12 C39 M40F11-K48 CarbonylContact O-C 3.46Å; F11-K48 WeakPolarHBondContact O-CA 3.37Å; E12-K48 HydrophobicContact CB-CG 4.13Å; E12-K48 HydrophobicContact CG-CG 3.79Å; E12-K48 WeakPolarHBondContact OE1-CE 2.96Å; E12-K48 IonicContact OE1-NZ 3.83Å; E12-K48 WeakPolarHBondContact OE2-CE 3.27Å; E12-K48 IonicContact OE2-NZ 3.75Å; E12-K48 PolarHBondContact OE2-NZ 3.29Å; C39-K48 CarbonylContact C-O 3.39Å; C39-K48 VanDerWaalsContact CA-O 3.22Å; C39-K48 WeakPolarHBondContact CA-O 3.19Å; M40-K48 HydrophobicContact CG-CB 4.25Å; M40-K48 PolarHBondContact N-O 2.82Å; M40-K48 PolarHBondContact O-N 3.06Å
49G91.8Very high89.1Confident1 Ų143.4 Ų43.41%0.0123%0.227CC..EExtended strand (participates in β ladder)trans-158.3171170.200000112.9E10 F11 W38E10-G49 CarbonylContact C-O 3.6Å; E10-G49 WeakPolarHBondContact CA-O 3.28Å; F11-G49 VanDerWaalsContact CE1-C 3.48Å; F11-G49 PolarHBondContact N-O 3.41Å; F11-G49 PolarHBondContact O-N 2.83Å; W38-G49 CarbonylContact O-C 3.45Å; W38-G49 WeakPolarHBondContact O-CA 3.36Å
50Y92.8Very high89.1Confident31 Ų3146.2 Ų46.212%0.12224%0.244CC..EExtended strand (participates in β ladder)trans-128.2127.9177.7-178.2-86.8000107S8 E10 G37 W38 E52 Y91S8-Y50 WeakPolarHBondContact CB-OH 2.91Å; S8-Y50 PolarHBondContact OG-OH 3.43Å; E10-Y50 HydrophobicContact CG-CD2 3.52Å; E10-Y50 HydrophobicContact CG-CE2 4.28Å; E10-Y50 HydrophobicContact CG-CG 4.42Å; G37-Y50 CarbonylContact C-O 3.52Å; G37-Y50 VanDerWaalsContact CA-O 3.28Å; G37-Y50 WeakPolarHBondContact CA-O 3.43Å; W38-Y50 PolarHBondContact N-O 2.99Å; W38-Y50 AromaticContact NE1-CG 3.85Å; W38-Y50 PolarHBondContact O-N 3.31Å; Y50-E52 HydrophobicContact CE1-CB 4.05Å; Y50-E52 HydrophobicContact CE1-CG 4.03Å; Y50-Y91 HydrophobicContact CD1-CD2 4.01Å; Y50-Y91 AromaticContact CD1-CE2 3.73Å; Y50-Y91 HydrophobicContact CD1-CE2 3.73Å; Y50-Y91 AromaticContact CE1-CD2 3.84Å; Y50-Y91 HydrophobicContact CE1-CD2 3.84Å; Y50-Y91 AromaticContact CE1-CE2 3.66Å; Y50-Y91 HydrophobicContact CE1-CE2 3.66Å
51I92.6Very high89.1Confident0 Ų044.5 Ų44.50%024%0.235CC..EExtended strand (participates in β ladder)trans-123.4143.2171.646.7169.6000109.9S8 C9 F11 L35 R36 M58 M61 F94S8-I51 CarbonylContact C-O 3.49Å; S8-I51 WeakPolarHBondContact CA-O 3.44Å; C9-I51 HydrophobicContact CB-CG1 4.47Å; C9-I51 PolarHBondContact N-O 2.87Å; C9-I51 VanDerWaalsContact O-CG1 3.3Å; C9-I51 WeakPolarHBondContact O-CG1 2.93Å; C9-I51 PolarHBondContact O-N 3.34Å; F11-I51 HydrophobicContact CD1-CG1 4.15Å; F11-I51 HydrophobicContact CE1-CG1 4.4Å; F11-I51 HydrophobicContact CE1-CG2 3.93Å; L35-I51 HydrophobicContact CD1-CD1 4.38Å; L35-I51 HydrophobicContact CD1-CG2 4.39Å; R36-I51 CarbonylContact O-C 3.55Å; R36-I51 VanDerWaalsContact O-CA 3.28Å; R36-I51 WeakPolarHBondContact O-CA 3.27Å; I51-M58 HydrophobicContact CD1-CE 4.12Å; I51-M58 HydrophobicContact CD1-CG 4.41Å; I51-M58 HydrophobicContact CG1-CE 4Å; I51-M61 HydrophobicContact CD1-CB 4.11Å; I51-M61 HydrophobicContact CD1-CG 3.84Å; I51-M61 HydrophobicContact CG2-CG 4.42Å; I51-F94 HydrophobicContact CG2-CD2 4.15Å; I51-F94 HydrophobicContact CG2-CE2 3.58Å
52E92Very high89.3Confident1 Ų145.4 Ų45.41%0.00524%0.239CC..EExtended strand (participates in β ladder)trans-134.7139.5171.153.1171.9-144.700110.5V6 H7 L35 R36 Y50 Y89 G90 Y91V6-E52 HydrophobicContact CG1-CB 4.27Å; H7-E52 CarbonylContact O-C 3.57Å; H7-E52 WeakPolarHBondContact O-CA 3.01Å; L35-E52 WeakPolarHBondContact CA-O 3.24Å; R36-E52 HydrophobicContact CB-CG 3.87Å; R36-E52 PolarHBondContact N-O 3.18Å; R36-E52 VanDerWaalsContact O-CG 3.28Å; R36-E52 WeakPolarHBondContact O-CG 3.3Å; R36-E52 PolarHBondContact O-N 3.45Å; Y50-E52 HydrophobicContact CE1-CB 4.05Å; Y50-E52 HydrophobicContact CE1-CG 4.03Å; E52-Y89 HydrophobicContact CG-CD1 4.13Å; E52-Y89 VanDerWaalsContact OE1-CA 3.27Å; E52-Y89 WeakPolarHBondContact OE1-CA 3.33Å; E52-Y89 VanDerWaalsContact OE1-CB 3.29Å; E52-Y89 WeakPolarHBondContact OE1-CB 3.46Å; E52-G90 VanDerWaalsContact CD-N 3.25Å; E52-G90 PolarHBondContact OE1-N 3.18Å; E52-G90 PolarHBondContact OE2-N 2.99Å; E52-Y91 WeakPolarHBondContact OE1-CA 3.32Å; E52-Y91 PolarHBondContact OE1-N 3.11Å
53G91Very high89.4Confident1 Ų150.8 Ų50.81%0.0126%0.263CS..EExtended strand (participates in β ladder)trans166.1-171.3-177.200000111.7H7H7-G53 PolarHBondContact N-O 3.44Å; H7-G53 PolarHBondContact O-N 3.21Å
54R89.7Confident89.9Confident143 Ų14346.9 Ų46.954%0.5423%0.231SC..  trans-69.6150.3178.3-54-176.9178.4-170.1-3.1109.8A56 E57 M58R54-A56 PolarHBondContact O-N 3.37Å; R54-E57 VanDerWaalsContact CB-OE1 3.32Å; R54-E57 WeakPolarHBondContact CB-OE1 3.38Å; R54-E57 WeakPolarHBondContact CB-OE2 3.2Å; R54-E57 VanDerWaalsContact CD-OE1 3.23Å; R54-E57 WeakPolarHBondContact CD-OE1 3.3Å; R54-E57 VanDerWaalsContact CG-OE1 3.32Å; R54-E57 WeakPolarHBondContact CG-OE1 3.49Å; R54-E57 PolarHBondContact O-N 2.93Å; R54-M58 WeakPolarHBondContact O-CG 3.27Å; R54-M58 PolarHBondContact O-N 2.7Å
55P88.5Confident90.1Very high60 Ų6037.8 Ų37.839%0.3920%0.197SC..Hα-helixtrans-56-35.5-178.319.8-32.9000113.4M58 D59P55-M58 PolarHBondContact O-N 2.94Å; P55-D59 WeakPolarHBondContact O-CB 3.2Å; P55-D59 PolarHBondContact O-N 3.02Å
56A90.2Very high90.1Very high64 Ų6445.3 Ų45.353%0.52922%0.218SC..Hα-helixtrans-64.1-50.5178.500000112R54 M58 D59 V60R54-A56 PolarHBondContact O-N 3.37Å; A56-M58 VanDerWaalsContact C-N 3.32Å; A56-M58 PolarHBondContact O-N 3.12Å; A56-D59 PolarHBondContact O-N 3.43Å; A56-V60 WeakPolarHBondContact O-CG2 2.99Å; A56-V60 PolarHBondContact O-N 3.08Å
57E91.7Very high89.6Confident51 Ų5149.8 Ų49.824%0.23825%0.246CC..Hα-helixtrans-63.7-37.1176.4-6693.298.700112.5L33 L35 R54 V60 M61L33-E57 HydrophobicContact CB-CB 4.27Å; L33-E57 WeakPolarHBondContact O-CG 3.47Å; L35-E57 HydrophobicContact CD2-CB 3.68Å; L35-E57 HydrophobicContact CG-CB 4.21Å; R54-E57 VanDerWaalsContact CB-OE1 3.32Å; R54-E57 WeakPolarHBondContact CB-OE1 3.38Å; R54-E57 WeakPolarHBondContact CB-OE2 3.2Å; R54-E57 VanDerWaalsContact CD-OE1 3.23Å; R54-E57 WeakPolarHBondContact CD-OE1 3.3Å; R54-E57 VanDerWaalsContact CG-OE1 3.32Å; R54-E57 WeakPolarHBondContact CG-OE1 3.49Å; R54-E57 PolarHBondContact O-N 2.93Å; E57-V60 PolarHBondContact O-N 3.47Å; E57-M61 PolarHBondContact O-N 2.98Å; E57-M61 VanDerWaalsContact O-N 3.08Å
58M90.6Very high88.9Confident0 Ų053.2 Ų53.20%027%0.267CS..Hα-helixtrans-64-41.2174.6-69.4-179.18300111.9H7 C9 L35 I51 R54 P55 A56 V60 M61 K62H7-M58 HydrophobicContact CB-CE 4.39Å; H7-M58 HydrophobicContact CB-SD 3.43Å; H7-M58 WeakPolarHBondContact CB-SD 3.1Å; C9-M58 HydrophobicContact CB-CE 3.15Å; L35-M58 HydrophobicContact CD2-CG 3.89Å; I51-M58 HydrophobicContact CD1-CE 4.12Å; I51-M58 HydrophobicContact CD1-CG 4.41Å; I51-M58 HydrophobicContact CG1-CE 4Å; R54-M58 WeakPolarHBondContact O-CG 3.27Å; R54-M58 PolarHBondContact O-N 2.7Å; P55-M58 PolarHBondContact O-N 2.94Å; A56-M58 VanDerWaalsContact C-N 3.32Å; A56-M58 PolarHBondContact O-N 3.12Å; M58-V60 VanDerWaalsContact C-N 3.33Å; M58-V60 PolarHBondContact O-N 3.2Å; M58-M61 WeakPolarHBondContact O-CB 3.41Å; M58-M61 PolarHBondContact O-N 2.96Å; M58-M61 VanDerWaalsContact O-N 3.11Å; M58-K62 WeakPolarHBondContact O-CG 3.29Å; M58-K62 PolarHBondContact O-N 3.15Å
59D90.6Very high87.9Confident97 Ų9749.6 Ų49.652%0.51925%0.251SS..Hα-helixtrans-60.8-44.5179-160.2-108.5000111.3P55 A56 M61 K62 E63P55-D59 WeakPolarHBondContact O-CB 3.2Å; P55-D59 PolarHBondContact O-N 3.02Å; A56-D59 PolarHBondContact O-N 3.43Å; D59-M61 VanDerWaalsContact C-N 3.29Å; D59-M61 PolarHBondContact O-N 2.81Å; D59-K62 WeakPolarHBondContact O-CB 3.28Å; D59-K62 PolarHBondContact O-N 2.85Å; D59-K62 VanDerWaalsContact O-N 3.11Å; D59-E63 PolarHBondContact O-N 2.81Å
60V91.6Very high86.6Confident59 Ų5949.7 Ų49.736%0.35825%0.252SS..Hα-helixtrans-58.8-40.1172.9178.70000111.7L33 A56 E57 M58 W64L33-V60 HydrophobicContact CD1-CB 4.26Å; L33-V60 HydrophobicContact CD1-CG1 4.03Å; L33-V60 HydrophobicContact CD2-CB 4.04Å; L33-V60 HydrophobicContact CD2-CG1 3.66Å; L33-V60 HydrophobicContact CG-CG1 4.49Å; A56-V60 WeakPolarHBondContact O-CG2 2.99Å; A56-V60 PolarHBondContact O-N 3.08Å; E57-V60 PolarHBondContact O-N 3.47Å; M58-V60 VanDerWaalsContact C-N 3.33Å; M58-V60 PolarHBondContact O-N 3.2Å; V60-W64 VanDerWaalsContact O-CB 3.27Å; V60-W64 WeakPolarHBondContact O-CB 3.5Å; V60-W64 PolarHBondContact O-N 2.93Å
61M90.4Very high85.3Confident0 Ų053.4 Ų53.40%028%0.28CS..Hα-helixtrans-68-39.3176.4-173.868.317800112.1A26 K29 A30 L33 L35 I51 E57 M58 D59 W64 L65A26-M61 HydrophobicContact CB-CE 4.24Å; K29-M61 HydrophobicContact CB-SD 4.18Å; K29-M61 HydrophobicContact CG-SD 3.82Å; A30-M61 HydrophobicContact CB-CE 4.41Å; L33-M61 HydrophobicContact CD1-CB 3.9Å; L33-M61 HydrophobicContact CD1-SD 4.32Å; L35-M61 HydrophobicContact CD1-CB 3.38Å; L35-M61 HydrophobicContact CD1-CG 3.71Å; L35-M61 HydrophobicContact CD1-SD 4.39Å; I51-M61 HydrophobicContact CD1-CB 4.11Å; I51-M61 HydrophobicContact CD1-CG 3.84Å; I51-M61 HydrophobicContact CG2-CG 4.42Å; E57-M61 PolarHBondContact O-N 2.98Å; E57-M61 VanDerWaalsContact O-N 3.08Å; M58-M61 WeakPolarHBondContact O-CB 3.41Å; M58-M61 PolarHBondContact O-N 2.96Å; M58-M61 VanDerWaalsContact O-N 3.11Å; D59-M61 VanDerWaalsContact C-N 3.29Å; D59-M61 PolarHBondContact O-N 2.81Å; M61-W64 HydrophobicContact CE-CE3 4.27Å; M61-W64 HydrophobicContact CE-CZ3 4.3Å; M61-W64 PolarHBondContact O-N 3.47Å; M61-W64 HydrophobicContact SD-CE3 4.1Å; M61-L65 HydrophobicContact CE-CD1 4.38Å; M61-L65 HydrophobicContact CE-CD2 4.38Å; M61-L65 HydrophobicContact CE-CG 4.34Å; M61-L65 HydrophobicContact CG-CD1 4.21Å; M61-L65 WeakPolarHBondContact O-CB 3.41Å; M61-L65 VanDerWaalsContact O-CG 3.24Å; M61-L65 WeakPolarHBondContact O-CG 3.44Å; M61-L65 PolarHBondContact O-N 2.78Å
62K90Very high84.2Confident31 Ų3159.9 Ų59.914%0.13531%0.313CS..Hα-helixtrans-63.4-46.3175.9-67.4-178.8-171.5174.40111.2M58 D59 W64 L65 R66 F80M58-K62 WeakPolarHBondContact O-CG 3.29Å; M58-K62 PolarHBondContact O-N 3.15Å; D59-K62 WeakPolarHBondContact O-CB 3.28Å; D59-K62 PolarHBondContact O-N 2.85Å; D59-K62 VanDerWaalsContact O-N 3.11Å; K62-W64 VanDerWaalsContact C-N 3.33Å; K62-W64 PolarHBondContact O-N 2.87Å; K62-L65 PolarHBondContact O-N 2.79Å; K62-R66 WeakPolarHBondContact O-CG 3.44Å; K62-R66 PolarHBondContact O-N 3.42Å; K62-F80 HydrophobicContact CB-CE1 3.83Å; K62-F80 HydrophobicContact CB-CE2 4.22Å; K62-F80 HydrophobicContact CB-CZ 3.64Å; K62-F80 HydrophobicContact CD-CD1 4.2Å; K62-F80 HydrophobicContact CD-CE1 4.33Å; K62-F80 HydrophobicContact CD-CG 4.33Å; K62-F80 HydrophobicContact CG-CD1 3.79Å; K62-F80 HydrophobicContact CG-CE1 3.52Å; K62-F80 HydrophobicContact CG-CE2 4.42Å; K62-F80 HydrophobicContact CG-CG 4.37Å; K62-F80 HydrophobicContact CG-CZ 3.84Å
63E89.4Confident83.4Confident125 Ų12560.5 Ų60.558%0.58432%0.318SS*.Hα-helixtrans-61.1-44.1176.6-174.5177.378.700111.1D59 L65 R66 T67D59-E63 PolarHBondContact O-N 2.81Å; E63-L65 VanDerWaalsContact C-N 3.34Å; E63-L65 PolarHBondContact O-N 3.11Å; E63-R66 PolarHBondContact O-N 3.05Å; E63-R66 VanDerWaalsContact O-N 3.11Å; E63-T67 HydrophobicContact CG-CG2 4.34Å; E63-T67 PolarHBondContact O-N 2.88Å; E63-T67 PolarHBondContact O-OG1 3.28Å
64W90Very high83Confident24 Ų2464 Ų649%0.09134%0.342CS..Hα-helixtrans-62-40.7176.6-178.280.7000112.6H25 A26 K29 V60 M61 K62 R66 T67 T68 G69H25-W64 HydrophobicContact CB-CH2 3.74Å; H25-W64 HydrophobicContact CB-CZ2 3.85Å; A26-W64 HydrophobicContact CB-CH2 4.33Å; A26-W64 HydrophobicContact CB-CZ3 4.11Å; K29-W64 HydrophobicContact CB-CD2 4.14Å; K29-W64 HydrophobicContact CB-CE3 4.29Å; K29-W64 HydrophobicContact CB-CH2 4.5Å; K29-W64 HydrophobicContact CB-CZ2 4.31Å; K29-W64 HydrophobicContact CB-CZ3 4.47Å; K29-W64 HydrophobicContact CD-CD2 4.23Å; K29-W64 HydrophobicContact CD-CG 3.96Å; K29-W64 HydrophobicContact CG-CB 4.42Å; K29-W64 HydrophobicContact CG-CD2 3.72Å; K29-W64 HydrophobicContact CG-CE3 4.11Å; K29-W64 HydrophobicContact CG-CG 3.84Å; V60-W64 VanDerWaalsContact O-CB 3.27Å; V60-W64 WeakPolarHBondContact O-CB 3.5Å; V60-W64 PolarHBondContact O-N 2.93Å; M61-W64 HydrophobicContact CE-CE3 4.27Å; M61-W64 HydrophobicContact CE-CZ3 4.3Å; M61-W64 PolarHBondContact O-N 3.47Å; M61-W64 HydrophobicContact SD-CE3 4.1Å; K62-W64 VanDerWaalsContact C-N 3.33Å; K62-W64 PolarHBondContact O-N 2.87Å; W64-R66 VanDerWaalsContact C-N 3.27Å; W64-R66 PolarHBondContact O-N 3.33Å; W64-T67 PolarHBondContact O-N 3Å; W64-T68 PolarHBondContact O-N 3.49Å; W64-G69 VanDerWaalsContact CH2-O 3.27Å; W64-G69 WeakPolarHBondContact CH2-O 3.28Å; W64-G69 WeakPolarHBondContact CZ2-O 3.24Å; W64-G69 PolarHBondContact O-N 2.89Å
65L86.9Confident82.8Confident0 Ų059.4 Ų59.40%033%0.328CS..Hα-helixtrans-65.3-28.9175.1-75.5168.4000112.6F11 V13 F22 M61 K62 E63 I75 V78 F80F11-L65 HydrophobicContact CB-CD1 4.21Å; F11-L65 HydrophobicContact CD1-CD1 4.07Å; F11-L65 HydrophobicContact CD2-CD1 3.53Å; F11-L65 HydrophobicContact CD2-CD2 4.14Å; F11-L65 HydrophobicContact CD2-CG 4.48Å; F11-L65 HydrophobicContact CE1-CD1 4.33Å; F11-L65 HydrophobicContact CE2-CD1 3.82Å; F11-L65 HydrophobicContact CE2-CD2 3.83Å; F11-L65 HydrophobicContact CG-CD1 3.66Å; F11-L65 HydrophobicContact CZ-CD1 4.21Å; F11-L65 HydrophobicContact CZ-CD2 4.48Å; V13-L65 HydrophobicContact CG2-CD2 4.13Å; F22-L65 HydrophobicContact CE1-CD2 3.9Å; F22-L65 HydrophobicContact CZ-CD2 3.66Å; M61-L65 HydrophobicContact CE-CD1 4.38Å; M61-L65 HydrophobicContact CE-CD2 4.38Å; M61-L65 HydrophobicContact CE-CG 4.34Å; M61-L65 HydrophobicContact CG-CD1 4.21Å; M61-L65 WeakPolarHBondContact O-CB 3.41Å; M61-L65 VanDerWaalsContact O-CG 3.24Å; M61-L65 WeakPolarHBondContact O-CG 3.44Å; M61-L65 PolarHBondContact O-N 2.78Å; K62-L65 PolarHBondContact O-N 2.79Å; E63-L65 VanDerWaalsContact C-N 3.34Å; E63-L65 PolarHBondContact O-N 3.11Å; L65-I75 WeakPolarHBondContact O-CD1 3.38Å; L65-V78 HydrophobicContact CB-CG1 4.43Å; L65-V78 WeakPolarHBondContact O-CG2 3.33Å; L65-F80 HydrophobicContact CB-CZ 4.35Å; L65-F80 HydrophobicContact CD1-CE1 3.93Å
66R83.9Confident82.7Confident181 Ų18164.3 Ų64.368%0.68335%0.346SS*.Hα-helixtrans-81.9-36.4177.5-69.8176.278.7-175.44.4113.2K62 E63 W64 V78 F80K62-R66 WeakPolarHBondContact O-CG 3.44Å; K62-R66 PolarHBondContact O-N 3.42Å; E63-R66 PolarHBondContact O-N 3.05Å; E63-R66 VanDerWaalsContact O-N 3.11Å; W64-R66 VanDerWaalsContact C-N 3.27Å; W64-R66 PolarHBondContact O-N 3.33Å; R66-V78 HydrophobicContact CG-CB 4.32Å; R66-V78 HydrophobicContact CG-CG2 4.19Å; R66-F80 HydrophobicContact CG-CE2 4.11Å; R66-F80 HydrophobicContact CG-CZ 4.24Å
67T77.2Confident82.6Confident102 Ų10266.5 Ų66.563%0.62634%0.343SS*.Hα-helixtrans-101.9-50.9-169.254.10000113.3E63 W64E63-T67 HydrophobicContact CG-CG2 4.34Å; E63-T67 PolarHBondContact O-N 2.88Å; E63-T67 PolarHBondContact O-OG1 3.28Å; W64-T67 PolarHBondContact O-N 3Å
68T73.7Confident82.6Confident71 Ų7165.3 Ų65.344%0.43634%0.339SS..THydrogen-bonded Turntrans-99.9-50.3-166.6-56.70000111W64 S70W64-T68 PolarHBondContact O-N 3.49Å; T68-S70 CarbonylContact O-C 3.59Å; T68-S70 VanDerWaalsContact O-C 3.25Å; T68-S70 PolarHBondContact O-N 3.44Å; T68-S70 VanDerWaalsContact O-N 3.12Å
69G71.5Confident82.6Confident0 Ų069.3 Ų69.30%036%0.358CS..SBendtrans40.1-121.1-171.600000112.3W64W64-G69 VanDerWaalsContact CH2-O 3.27Å; W64-G69 WeakPolarHBondContact CH2-O 3.28Å; W64-G69 WeakPolarHBondContact CZ2-O 3.24Å; W64-G69 PolarHBondContact O-N 2.89Å
70S63.8Low82.7Confident3 Ų367.8 Ų67.82%0.02135%0.347CS..  trans-99.1137.7159.5-172.70000109V20 T68 L72 S73V20-S70 PolarHBondContact O-OG 2.9Å; T68-S70 CarbonylContact O-C 3.59Å; T68-S70 VanDerWaalsContact O-C 3.25Å; T68-S70 PolarHBondContact O-N 3.44Å; T68-S70 VanDerWaalsContact O-N 3.12Å; S70-L72 PolarHBondContact O-N 3.4Å; S70-S73 WeakPolarHBondContact CA-OG 3.27Å; S70-S73 WeakPolarHBondContact CB-OG 3.09Å; S70-S73 PolarHBondContact N-OG 3.49Å; S70-S73 PolarHBondContact O-N 2.94Å; S70-S73 PolarHBondContact O-OG 2.93Å
71P65.5Low82.7Confident109 Ų10967.1 Ų67.171%0.70835%0.345SS*.THydrogen-bonded Turntrans-58.9-19.2173.724.7-34.4000113
72L69.7Low82.7Confident135 Ų13571.9 Ų71.971%0.70738%0.378SS*.THydrogen-bonded Turntrans-96.3-6.2174.8-63.7173.8000113.3V20 S70V20-L72 HydrophobicContact CB-CB 4.07Å; V20-L72 HydrophobicContact CG1-CB 4.23Å; V20-L72 WeakPolarHBondContact CG1-O 3.4Å; S70-L72 PolarHBondContact O-N 3.4Å
73S76.4Confident82.5Confident15 Ų1574.6 Ų74.611%0.10539%0.391CS..  trans-89.8139.917662.60000111.3R16 S70R16-S73 VanDerWaalsContact O-CA 3.3Å; R16-S73 WeakPolarHBondContact O-CA 3.35Å; R16-S73 WeakPolarHBondContact O-CB 3.36Å; S70-S73 WeakPolarHBondContact CA-OG 3.27Å; S70-S73 WeakPolarHBondContact CB-OG 3.09Å; S70-S73 PolarHBondContact N-OG 3.49Å; S70-S73 PolarHBondContact O-N 2.94Å; S70-S73 PolarHBondContact O-OG 2.93Å
74S82.2Confident82.4Confident75 Ų7576.3 Ų76.352%0.52439%0.393SS..EExtended strand (participates in β ladder)trans-99.5103.9166.7-61.50000108.5G15 R16G15-S74 CarbonylContact C-O 3.57Å; G15-S74 VanDerWaalsContact CA-O 3.25Å; G15-S74 WeakPolarHBondContact CA-O 3.39Å; R16-S74 PolarHBondContact N-O 3.5Å; R16-S74 PolarHBondContact O-N 3.34Å
75I84.8Confident82.3Confident45 Ų4580.8 Ų80.823%0.23141%0.414CS..EExtended strand (participates in β ladder)trans-84.9113.9175.2-61.2156.6000107.7V13 V17 F22 L65 V78V13-I75 HydrophobicContact CG1-CB 4.39Å; V13-I75 HydrophobicContact CG1-CG1 3.88Å; V13-I75 HydrophobicContact CG1-CG2 3.82Å; V17-I75 HydrophobicContact CG1-CG1 4.43Å; F22-I75 HydrophobicContact CE2-CD1 4.17Å; F22-I75 HydrophobicContact CE2-CG1 4.31Å; L65-I75 WeakPolarHBondContact O-CD1 3.38Å; I75-V78 HydrophobicContact CG2-CG2 3.46Å; I75-V78 VanDerWaalsContact CG2-CG2 3.46Å
76E86.8Confident82.2Confident164 Ų16486.1 Ų86.177%0.76643%0.434SS*.EExtended strand (participates in β ladder)trans-85.7-40.8175.9-67.3-175.987.500110.9F14 G15F14-E76 PolarHBondContact O-N 3.45Å; G15-E76 WeakPolarHBondContact CA-OE2 3.22Å
77K88.3Confident81.9Confident110 Ų11084.7 Ų84.748%0.47844%0.441SS..EExtended strand (participates in β ladder)trans-152146.2-178.7-172-173.4-172.6-170.50110F14 E79F14-K77 HydrophobicContact CB-CB 4.06Å; F14-K77 HydrophobicContact CD2-CB 4.25Å; F14-K77 HydrophobicContact CD2-CD 4.48Å; F14-K77 HydrophobicContact CG-CB 4.43Å; F14-K77 PolarHBondContact N-O 3.29Å; F14-K77 PolarHBondContact O-N 2.87Å; K77-E79 HydrophobicContact CD-CG 4.03Å; K77-E79 WeakPolarHBondContact CE-OE1 3.39Å; K77-E79 HydrophobicContact CG-CG 4.32Å; K77-E79 IonicContact NZ-OE1 3.59Å; K77-E79 PolarHBondContact NZ-OE1 2.86Å
78V90.7Very high82.2Confident26 Ų2689.7 Ų89.716%0.15845%0.448CS..EExtended strand (participates in β ladder)trans-122.4126.3166.3-167.20000108.6E12 V13 L65 R66 I75 F80E12-V78 CarbonylContact O-C 3.59Å; E12-V78 WeakPolarHBondContact O-CA 3.26Å; V13-V78 HydrophobicContact CG1-CG2 4.26Å; V13-V78 HydrophobicContact CG2-CG1 4.25Å; L65-V78 HydrophobicContact CB-CG1 4.43Å; L65-V78 WeakPolarHBondContact O-CG2 3.33Å; R66-V78 HydrophobicContact CG-CB 4.32Å; R66-V78 HydrophobicContact CG-CG2 4.19Å; I75-V78 HydrophobicContact CG2-CG2 3.46Å; I75-V78 VanDerWaalsContact CG2-CG2 3.46Å; V78-F80 HydrophobicContact CB-CE2 3.99Å; V78-F80 HydrophobicContact CB-CZ 4.05Å; V78-F80 HydrophobicContact CG1-CD1 4.38Å; V78-F80 HydrophobicContact CG1-CD2 4.3Å; V78-F80 HydrophobicContact CG1-CE1 3.7Å; V78-F80 HydrophobicContact CG1-CE2 3.62Å; V78-F80 HydrophobicContact CG1-CZ 3.29Å
79E91.7Very high82.7Confident83 Ų8389.9 Ų89.939%0.38844%0.441SS..EExtended strand (participates in β ladder)trans-105.6134.3172.3-64.9-166.1129.100109.3F11 E12 F14 K77F11-E79 CarbonylContact C-O 3.48Å; F11-E79 WeakPolarHBondContact CA-O 3.49Å; E12-E79 PolarHBondContact N-O 3.45Å; E12-E79 PolarHBondContact O-N 2.99Å; F14-E79 HydrophobicContact CD2-CG 4.33Å; F14-E79 HydrophobicContact CE2-CB 4.12Å; F14-E79 HydrophobicContact CE2-CG 3.7Å; F14-E79 WeakPolarHBondContact CE2-OE2 3.44Å; F14-E79 VanDerWaalsContact CZ-OE2 3.3Å; F14-E79 WeakPolarHBondContact CZ-OE2 3.4Å; K77-E79 HydrophobicContact CD-CG 4.03Å; K77-E79 WeakPolarHBondContact CE-OE1 3.39Å; K77-E79 HydrophobicContact CG-CG 4.32Å; K77-E79 IonicContact NZ-OE1 3.59Å; K77-E79 PolarHBondContact NZ-OE1 2.86Å
80F92.7Very high83.2Confident65 Ų6593 Ų9329%0.28547%0.473SS..EExtended strand (participates in β ladder)trans-116.6131175.1-58.9-78.7000108.1E10 F11 K62 L65 R66 V78E10-F80 WeakPolarHBondContact O-CA 3.39Å; F11-F80 HydrophobicContact CB-CD1 3.58Å; F11-F80 HydrophobicContact CB-CE1 3.76Å; K62-F80 HydrophobicContact CB-CE1 3.83Å; K62-F80 HydrophobicContact CB-CE2 4.22Å; K62-F80 HydrophobicContact CB-CZ 3.64Å; K62-F80 HydrophobicContact CD-CD1 4.2Å; K62-F80 HydrophobicContact CD-CE1 4.33Å; K62-F80 HydrophobicContact CD-CG 4.33Å; K62-F80 HydrophobicContact CG-CD1 3.79Å; K62-F80 HydrophobicContact CG-CE1 3.52Å; K62-F80 HydrophobicContact CG-CE2 4.42Å; K62-F80 HydrophobicContact CG-CG 4.37Å; K62-F80 HydrophobicContact CG-CZ 3.84Å; L65-F80 HydrophobicContact CB-CZ 4.35Å; L65-F80 HydrophobicContact CD1-CE1 3.93Å; R66-F80 HydrophobicContact CG-CE2 4.11Å; R66-F80 HydrophobicContact CG-CZ 4.24Å; V78-F80 HydrophobicContact CB-CE2 3.99Å; V78-F80 HydrophobicContact CB-CZ 4.05Å; V78-F80 HydrophobicContact CG1-CD1 4.38Å; V78-F80 HydrophobicContact CG1-CD2 4.3Å; V78-F80 HydrophobicContact CG1-CE1 3.7Å; V78-F80 HydrophobicContact CG1-CE2 3.62Å; V78-F80 HydrophobicContact CG1-CZ 3.29Å
81S92Very high84.2Confident45 Ų4596.3 Ų96.332%0.31549%0.486SS..PPolyproline II helixtrans-72.8166.1172.263.50000111.6C9 E10 Q83C9-S81 PolarHBondContact SG-O 2.88Å; E10-S81 VanDerWaalsContact CA-OG 3.26Å; E10-S81 WeakPolarHBondContact CA-OG 3.46Å; E10-S81 VanDerWaalsContact CB-OG 3.24Å; E10-S81 WeakPolarHBondContact CB-OG 3.47Å; E10-S81 PolarHBondContact N-OG 3.27Å; E10-S81 PolarHBondContact O-N 3.29Å; E10-S81 PolarHBondContact O-OG 3.19Å; S81-Q83 PolarHBondContact O-N 2.75Å
82S88.7Confident85.1Confident100 Ų10094.7 Ų94.770%0.69948%0.482SS*.PPolyproline II helixtrans-53.9126.2175.2-52.20000111.2R84S82-R84 PolarHBondContact O-N 2.64Å
83Q86.9Confident86Confident88 Ų8893.5 Ų93.541%0.41148%0.476SS..PPolyproline II helixtrans-65.2123.3173.2-70.1179.4-60.100109.3S8 C9 S81S8-Q83 CarbonylContact O-C 3.59Å; S8-Q83 WeakPolarHBondContact O-CA 3.45Å; C9-Q83 HydrophobicContact CB-CG 4.14Å; S81-Q83 PolarHBondContact O-N 2.75Å
84R87.9Confident86.6Confident162 Ų16293.1 Ų93.161%0.61147%0.473SS*.EExtended strand (participates in β ladder)trans-107.7121.8174.8-62.8-173.4-179.7-150.12109.4H7 S8 S82H7-R84 CarbonylContact C-O 3.51Å; H7-R84 WeakPolarHBondContact CA-O 3.37Å; S8-R84 PolarHBondContact N-O 3.42Å; S8-R84 PolarHBondContact O-N 2.8Å; S8-R84 PolarHBondContact OG-O 3.29Å; S82-R84 PolarHBondContact O-N 2.64Å
85E87.8Confident87.1Confident118 Ų11893 Ų9355%0.55146%0.464SS*.EExtended strand (participates in β ladder)trans-63.8140.8170-167.7172.886.500110N5 V6 H7N5-E85 HydrophobicContact CB-CG 4.16Å; N5-E85 VanDerWaalsContact CG-OE2 3.24Å; N5-E85 PolarHBondContact ND2-OE2 2.7Å; V6-E85 CarbonylContact O-C 3.55Å; H7-E85 IonicContact NE2-OE2 2.84Å
86R84Confident87.3Confident111 Ų11194.1 Ų94.142%0.41947%0.469SS..EExtended strand (participates in β ladder)trans-137.5138-177.5-66.4-69.7-179.1173-2.1108.1V6 S8 R88V6-R86 HydrophobicContact CB-CB 4.43Å; V6-R86 WeakPolarHBondContact CB-O 3.44Å; V6-R86 PolarHBondContact N-O 2.77Å; V6-R86 CarbonylContact O-C 3.53Å; V6-R86 WeakPolarHBondContact O-CA 3.14Å; V6-R86 WeakPolarHBondContact O-CB 3.37Å; V6-R86 PolarHBondContact O-N 2.96Å; S8-R86 WeakPolarHBondContact OG-CG 3.33Å; S8-R86 PolarHBondContact OG-NE 2.93Å; R86-R88 PolarHBondContact O-N 2.77Å
87D78.6Confident87.3Confident152 Ų15289.1 Ų89.181%0.81345%0.445SS*.SBendtrans-67.4-27.3171.5-74.8-101.9000113
88R81.9Confident86.9Confident207 Ų20788.4 Ų88.478%0.78145%0.452SS*.SBendtrans-147.8156.9-171.9-59.6-177-176.3-163.5-0.6111.9R86 G90R86-R88 PolarHBondContact O-N 2.77Å; R88-G90 PolarHBondContact O-N 3.22Å
89Y83.9Confident86Confident75 Ų7588.8 Ų88.829%0.29445%0.453SS..  trans-66123.9167.7-64.6-82.1000110.5V6 R36 E52 Y91V6-Y89 HydrophobicContact CG1-CD1 3.86Å; V6-Y89 HydrophobicContact CG1-CE1 3.79Å; V6-Y89 HydrophobicContact CG1-CG 4.33Å; V6-Y89 HydrophobicContact CG2-CD2 4.14Å; V6-Y89 HydrophobicContact CG2-CE1 4.27Å; V6-Y89 HydrophobicContact CG2-CE2 3.72Å; R36-Y89 HydrophobicContact CB-CD1 4.36Å; R36-Y89 HydrophobicContact CG-CD1 3.96Å; R36-Y89 HydrophobicContact CG-CE1 4.28Å; E52-Y89 HydrophobicContact CG-CD1 4.13Å; E52-Y89 VanDerWaalsContact OE1-CA 3.27Å; E52-Y89 WeakPolarHBondContact OE1-CA 3.33Å; E52-Y89 VanDerWaalsContact OE1-CB 3.29Å; E52-Y89 WeakPolarHBondContact OE1-CB 3.46Å; Y89-Y91 VanDerWaalsContact C-N 3.34Å
90G82.7Confident84.8Confident65 Ų6588.2 Ų88.267%0.6746%0.456SS*.SBendtrans-79.4-18.2172.600000113.3E52 R88E52-G90 VanDerWaalsContact CD-N 3.25Å; E52-G90 PolarHBondContact OE1-N 3.18Å; E52-G90 PolarHBondContact OE2-N 2.99Å; R88-G90 PolarHBondContact O-N 3.22Å
91Y85.7Confident83.2Confident72 Ų7291.3 Ų91.328%0.28247%0.471SS..  trans-117.6146-179.9-67.9-87.5000111.1R36 W38 Y50 E52 Y89 H95R36-Y91 WeakPolarHBondContact CD-O 3.23Å; R36-Y91 PolarHBondContact NH1-O 3.48Å; W38-Y91 AromaticContact CD1-CE1 3.65Å; W38-Y91 AromaticContact CD1-CE2 3.93Å; W38-Y91 AromaticContact CD1-CZ 3.38Å; W38-Y91 AromaticContact NE1-CZ 3.53Å; W38-Y91 PolarHBondContact NE1-OH 2.86Å; Y50-Y91 HydrophobicContact CD1-CD2 4.01Å; Y50-Y91 AromaticContact CD1-CE2 3.73Å; Y50-Y91 HydrophobicContact CD1-CE2 3.73Å; Y50-Y91 AromaticContact CE1-CD2 3.84Å; Y50-Y91 HydrophobicContact CE1-CD2 3.84Å; Y50-Y91 AromaticContact CE1-CE2 3.66Å; Y50-Y91 HydrophobicContact CE1-CE2 3.66Å; E52-Y91 WeakPolarHBondContact OE1-CA 3.32Å; E52-Y91 PolarHBondContact OE1-N 3.11Å; Y89-Y91 VanDerWaalsContact C-N 3.34Å; Y91-H95 AromaticContact CD1-CE1 3.6Å; Y91-H95 AromaticContact CE1-CE1 3.7Å
92A83.6Confident81.4Confident76 Ų7696 Ų9663%0.62849%0.488SS*.SBendtrans-75.7-36.5174.300000111.8R36R36-A92 WeakPolarHBondContact CD-O 3.36Å
93N88.1Confident79.6Confident110 Ų11098.2 Ų98.259%0.58849%0.492SS*.SBendtrans-152167.3-175.6-74.8-61.6000111G37G37-N93 PolarHBondContact N-O 3.48Å
94F90.6Very high77.8Confident7 Ų7102.3 Ų102.33%0.03150%0.504CS..EExtended strand (participates in β ladder)trans-79.5127.1168.4-162-87.1000110.8L27 A30 G37 C39 I51L27-F94 HydrophobicContact CB-CD1 4.23Å; L27-F94 HydrophobicContact CB-CE1 4.5Å; L27-F94 HydrophobicContact CD1-CB 4.2Å; L27-F94 HydrophobicContact CD1-CD1 3.69Å; L27-F94 HydrophobicContact CD1-CG 4.44Å; L27-F94 WeakPolarHBondContact CD1-O 3.4Å; A30-F94 HydrophobicContact CB-CB 3.88Å; A30-F94 HydrophobicContact CB-CD1 3.99Å; A30-F94 HydrophobicContact CB-CD2 3.61Å; A30-F94 HydrophobicContact CB-CE1 4.42Å; A30-F94 HydrophobicContact CB-CE2 4.11Å; A30-F94 HydrophobicContact CB-CG 3.54Å; A30-F94 HydrophobicContact CB-CZ 4.47Å; G37-F94 CarbonylContact O-C 3.57Å; G37-F94 VanDerWaalsContact O-CA 3.27Å; G37-F94 WeakPolarHBondContact O-CA 3.32Å; C39-F94 HydrophobicContact CB-CE1 4.16Å; C39-F94 HydrophobicContact CB-CZ 3.85Å; I51-F94 HydrophobicContact CG2-CD2 4.15Å; I51-F94 HydrophobicContact CG2-CE2 3.58Å
95H90.7Very high76Confident73 Ų73100.2 Ų100.234%0.33851%0.511SS..EExtended strand (participates in β ladder)trans-132.6154.4178.960.5-87.8000112.7G37 W38 C39 Y91G37-H95 PolarHBondContact O-N 3.29Å; G37-H95 PolarHBondContact O-ND1 3.42Å; W38-H95 CarbonylContact C-O 3.58Å; W38-H95 WeakPolarHBondContact CA-O 2.94Å; W38-H95 WeakPolarHBondContact CB-O 2.9Å; C39-H95 PolarHBondContact N-O 3.11Å; C39-H95 VanDerWaalsContact N-O 3.1Å; Y91-H95 AromaticContact CD1-CE1 3.6Å; Y91-H95 AromaticContact CE1-CE1 3.7Å
96I90Very high74.4Confident67 Ų67101.1 Ų101.134%0.34453%0.525SS..EExtended strand (participates in β ladder)trans-91.3116.2176.2-58.8167.8000107.2R23 L27 C39R23-I96 HydrophobicContact CB-CD1 3.77Å; R23-I96 HydrophobicContact CB-CG1 4.06Å; R23-I96 HydrophobicContact CB-CG2 3.91Å; R23-I96 HydrophobicContact CG-CG2 4.21Å; L27-I96 HydrophobicContact CB-CD1 4.3Å; L27-I96 HydrophobicContact CB-CG1 4.4Å; L27-I96 HydrophobicContact CD2-CD1 4.07Å; L27-I96 HydrophobicContact CD2-CG1 4.46Å; C39-I96 CarbonylContact O-C 3.51Å; C39-I96 WeakPolarHBondContact O-CA 3.5Å
97K86.9Confident72.7Confident60 Ų60104.9 Ų104.926%0.26155%0.546SS..PPolyproline II helixtrans-79.4145.3175.4-83.6-175.8-177.2176.30110.4W38 C39 M40W38-K97 HydrophobicContact CB-CD 4.06Å; W38-K97 HydrophobicContact CB-CG 4.02Å; W38-K97 HydrophobicContact CD2-CD 3.7Å; W38-K97 VanDerWaalsContact CE2-NZ 3.34Å; W38-K97 HydrophobicContact CE3-CD 3.83Å; W38-K97 HydrophobicContact CG-CD 3.8Å; W38-K97 VanDerWaalsContact CG-CE 3.48Å; W38-K97 HydrophobicContact CG-CG 4.32Å; C39-K97 PolarHBondContact O-N 3.08Å; M40-K97 HydrophobicContact CB-CB 3.86Å
98P79.4Confident71.2Confident95 Ų95106.7 Ų106.762%0.61755%0.55SS**PPolyproline II helixtrans-63.7153.6175.228.2-34.1000110.6
99D73Confident69.3Low34 Ų3499.9 Ų99.918%0.18254%0.544CS..PPolyproline II helixtrans-69.1139.8179.5-57.5-45.5000108.9R23 N41 H101 E102R23-D99 IonicContact CZ-OD2 2.89Å; R23-D99 IonicContact NH1-OD1 2.64Å; R23-D99 PolarHBondContact NH1-OD1 3.32Å; R23-D99 IonicContact NH1-OD2 3.68Å; R23-D99 PolarHBondContact NH1-OD2 3.22Å; R23-D99 IonicContact NH2-OD2 3.27Å; N41-D99 WeakPolarHBondContact CA-OD1 3.43Å; N41-D99 WeakPolarHBondContact CB-OD1 3.2Å; N41-D99 VanDerWaalsContact CG-OD1 3.22Å; N41-D99 PolarHBondContact N-OD1 3.47Å; N41-D99 PolarHBondContact ND2-OD1 3.2Å; N41-D99 PolarHBondContact ND2-OD2 2.97Å; D99-H101 PolarHBondContact O-N 2.91Å; D99-E102 WeakPolarHBondContact O-CB 3.47Å; D99-E102 PolarHBondContact O-N 2.78Å
100P65.3Low67.9Low70 Ų70104.1 Ų104.146%0.45557%0.571SS.*THydrogen-bonded Turntrans-63.4-17.9-170.322.7-31.3000113.3M40 N41M40-P100 HydrophobicContact CE-CB 4.43Å; M40-P100 HydrophobicContact CE-CG 3.98Å; N41-P100 WeakPolarHBondContact O-CD 3.43Å
101H60.2Low66.2Low131 Ų131104.2 Ų104.261%0.60657%0.572SS**THydrogen-bonded Turntrans-87.9-12.2175.3-177.9-93.5000113.6D99 N103 R104D99-H101 PolarHBondContact O-N 2.91Å; H101-N103 PolarHBondContact O-N 3.26Å; H101-R104 PolarHBondContact CE1-NH2 2.93Å; H101-R104 PolarHBondContact NE2-NH2 3.37Å
102E54.4Low64.8Low142 Ų142106 Ų10666%0.66460%0.595SS**SBendtrans-85.63.9177.3-166.2143.381.400112.7D99 R104D99-E102 WeakPolarHBondContact O-CB 3.47Å; D99-E102 PolarHBondContact O-N 2.78Å; E102-R104 PolarHBondContact O-N 2.76Å
103N49.7Very low63.5Low147 Ų147107.6 Ų107.679%0.78660%0.602SS**  trans-88.932171.1-140.6-5.1000112.4H101H101-N103 PolarHBondContact O-N 3.26Å
104R49.3Very low62Low174 Ų174107.8 Ų107.866%0.65761%0.612SS**SBendtrans-75.2126.4152.4-89.4-168.9-102.9-151.9-6.1105.9H101 E102 V106H101-R104 PolarHBondContact CE1-NH2 2.93Å; H101-R104 PolarHBondContact NE2-NH2 3.37Å; E102-R104 PolarHBondContact O-N 2.76Å; R104-V106 PolarHBondContact O-N 3.43Å
105P49.6Very low60.5Low119 Ų119112.4 Ų112.477%0.77365%0.645SS**  trans-53.9115.516723.8-30.7000105.9H107P105-H107 VanDerWaalsContact C-N 3.29Å; P105-H107 PolarHBondContact O-N 2.92Å
106V54.7Low59.2Low137 Ų137116.8 Ų116.883%0.8367%0.665SS**  trans-57.1108.1165.1-77.30000104.3R104 E108R104-V106 PolarHBondContact O-N 3.43Å; V106-E108 PolarHBondContact O-N 2.74Å
107H48.8Very low57.9Low189 Ų189121.2 Ų121.288%0.87568%0.684SS**  trans-49.6116.6169.3-155-149.8000104.8P105 G109P105-H107 VanDerWaalsContact C-N 3.29Å; P105-H107 PolarHBondContact O-N 2.92Å; H107-G109 PolarHBondContact O-N 2.98Å
108E46.6Very low56.8Low191 Ų191124.6 Ų124.689%0.89371%0.705SS**  trans-67.473.7179.3-162154.979.700107.4V106 L110V106-E108 PolarHBondContact O-N 2.74Å; E108-L110 VanDerWaalsContact C-N 3.29Å; E108-L110 PolarHBondContact O-N 3.41Å
109G42.3Very low56.5Low64 Ų64126.1 Ų126.166%0.6672%0.718SS**  trans-90.168.7171.600000108.2H107H107-G109 PolarHBondContact O-N 2.98Å
110L54.2Low56.3Low164 Ų164135.1 Ų135.186%0.85977%0.766SS**  trans-143.5114.1166.1-71.5178.1000108.6E108E108-L110 VanDerWaalsContact C-N 3.29Å; E108-L110 PolarHBondContact O-N 3.41Å
111G47.5Very low55.9Low66 Ų66138.4 Ų138.468%0.6878%0.781SS**  trans142.154.3-173.800000109.2
112S56.4Low55.7Low109 Ų109138.8 Ų138.876%0.76279%0.791SS**  58.9111.893.4-52.50000112.6
113S56.4Low55.7Low111 Ų111138.6 Ų138.678%0.77680%0.798SS**  trans8495145.1-46.90000118.3
114S55.9Low56.1Low114 Ų114138.1 Ų138.180%0.79780%0.798SS**  28.7138.6120.8-46.60000120.5
115S59.4Low56.5Low104 Ų104135.9 Ų135.973%0.72781%0.807SS**  trans81.6112.515668.20000117.4
116H64.4Low57Low164 Ų164137 Ų13776%0.75981%0.81SS**  -163.6126112.3-101.179.5000109.8
117H62.1Low57.1Low161 Ų161137 Ų13775%0.74581%0.808SS**  trans29.6144137-80.4108.3000118.6
118D64.2Low57.8Low131 Ų131133 Ų13370%0.70180%0.803SS**  cis-179148.3-10-145.5-99.5000101.6
119S71.2Confident58.7Low126 Ų126128.2 Ų128.288%0.88180%0.795SS**  trans-123.2116.5172.6-68.60000108.2
120N70.4Confident60.2Low224 Ų224134 Ų134100%1.19881%0.808SS**  trans-142.50148.9-179.976.9000108.7

Retrieved 120 of 120 residues in 23.2 ms (Link to these results)

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