A0A077Z9E5_TRITR Loading...

MT-A70 domain containing protein

AlphaFold DB , UniProt , Accession A0A077Z9E5, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 151 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
1M78.2Confident70.3Confident24 Ų2440.3 Ų40.312%0.11819%0.191CC..  0145.80-179.417661.700108.6I3 I73 L109 L113 R118 T119 L120M1-I3 HydrophobicContact CE-CD1 3.82Å; M1-I3 HydrophobicContact CE-CG1 3.84Å; M1-I73 HydrophobicContact CG-CG2 3.9Å; M1-I73 HydrophobicContact SD-CG2 3.96Å; M1-L109 HydrophobicContact CE-CB 3.76Å; M1-L109 HydrophobicContact CE-CD1 4.13Å; M1-L109 HydrophobicContact SD-CB 4.02Å; M1-L109 HydrophobicContact SD-CD1 4.4Å; M1-L113 HydrophobicContact CB-CD1 4.13Å; M1-L113 HydrophobicContact CB-CD2 3.9Å; M1-L113 HydrophobicContact CE-CD1 3.92Å; M1-L113 HydrophobicContact CG-CD2 4.17Å; M1-L113 HydrophobicContact SD-CD1 4Å; M1-L113 HydrophobicContact SD-CD2 3.79Å; M1-L113 HydrophobicContact SD-CG 4.13Å; M1-R118 PolarHBondContact N-O 3.39Å; M1-T119 HydrophobicContact CE-CG2 3.96Å; M1-T119 CarbonylContact O-C 3.59Å; M1-T119 VanDerWaalsContact O-CA 3.29Å; M1-T119 WeakPolarHBondContact O-CA 3.39Å; M1-L120 PolarHBondContact O-N 3.48Å
2I78.6Confident69.7Low30 Ų3043.5 Ų43.515%0.15422%0.221CC..EExtended strand (participates in β ladder)trans-117.2118.2175.3-58.4165.8000107.4I4 M37 I73 A74 L120 L122I2-I4 HydrophobicContact CG2-CD1 4.29Å; I2-I4 HydrophobicContact CG2-CG1 3.88Å; I2-M37 HydrophobicContact CD1-CE 3.28Å; I2-M37 HydrophobicContact CD1-SD 3.68Å; I2-M37 HydrophobicContact CG1-CE 4.47Å; I2-I73 CarbonylContact O-C 3.42Å; I2-I73 WeakPolarHBondContact O-CA 3.23Å; I2-A74 HydrophobicContact CB-CB 4.08Å; I2-A74 PolarHBondContact N-O 3.43Å; I2-A74 PolarHBondContact O-N 3.03Å; I2-L120 CarbonylContact C-O 3.48Å; I2-L120 VanDerWaalsContact CA-O 3.27Å; I2-L120 WeakPolarHBondContact CA-O 3.21Å; I2-L120 HydrophobicContact CD1-CD2 4.42Å; I2-L120 HydrophobicContact CG1-CB 4.05Å; I2-L120 HydrophobicContact CG1-CD2 4.13Å; I2-L120 HydrophobicContact CG2-CB 4.45Å; I2-L120 HydrophobicContact CG2-CD2 4.22Å; I2-L120 HydrophobicContact CG2-CG 4.38Å; I2-L122 HydrophobicContact CG2-CD1 4.32Å; I2-L122 HydrophobicContact CG2-CG 4.37Å
3I79.2Confident68.7Low2 Ų241.2 Ų41.21%0.0121%0.21CC..EExtended strand (participates in β ladder)trans-98.1133.9172.7-58.9172.6000106.8M1 L71 L109 T119 L120 E121 L122M1-I3 HydrophobicContact CE-CD1 3.82Å; M1-I3 HydrophobicContact CE-CG1 3.84Å; I3-L71 HydrophobicContact CG2-CD1 3.69Å; I3-L71 HydrophobicContact CG2-CD2 4.23Å; I3-L71 HydrophobicContact CG2-CG 4.19Å; I3-L109 HydrophobicContact CD1-CD1 3.55Å; I3-L109 HydrophobicContact CG1-CD1 3.73Å; I3-T119 HydrophobicContact CD1-CG2 3.57Å; I3-T119 HydrophobicContact CG1-CG2 3.84Å; I3-L120 PolarHBondContact N-O 2.77Å; I3-E121 WeakPolarHBondContact O-CA 3.22Å; I3-L122 PolarHBondContact O-N 3.14Å
4I78Confident68.2Low4 Ų451.6 Ų51.62%0.02125%0.246CC..EExtended strand (participates in β ladder)trans-130115.1178.6-38.4164.8000108.1I2 P6 F26 L72 L122 F123I2-I4 HydrophobicContact CG2-CD1 4.29Å; I2-I4 HydrophobicContact CG2-CG1 3.88Å; I4-P6 VanDerWaalsContact C-CD 3.44Å; I4-P6 WeakPolarHBondContact O-CD 3.48Å; I4-F26 HydrophobicContact CB-CE2 4.11Å; I4-F26 HydrophobicContact CB-CZ 4Å; I4-F26 HydrophobicContact CD1-CE2 3.65Å; I4-F26 HydrophobicContact CD1-CZ 3.53Å; I4-F26 HydrophobicContact CG1-CE2 4.08Å; I4-F26 HydrophobicContact CG1-CZ 4.17Å; I4-F26 HydrophobicContact CG2-CD2 3.97Å; I4-F26 HydrophobicContact CG2-CE1 4.05Å; I4-F26 HydrophobicContact CG2-CE2 3.13Å; I4-F26 HydrophobicContact CG2-CZ 3.17Å; I4-L72 HydrophobicContact CB-CB 4.08Å; I4-L72 HydrophobicContact CD1-CB 4.28Å; I4-L72 HydrophobicContact CG1-CB 4.48Å; I4-L72 PolarHBondContact N-O 2.83Å; I4-L72 PolarHBondContact O-N 3.23Å; I4-L122 HydrophobicContact CB-CB 4.43Å; I4-L122 HydrophobicContact CG1-CB 4.48Å; I4-L122 HydrophobicContact CG1-CD1 4.13Å; I4-L122 HydrophobicContact CG2-CB 3.95Å; I4-L122 HydrophobicContact CG2-CD1 4.37Å; I4-F123 HydrophobicContact CG2-CD2 3.93Å; I4-F123 HydrophobicContact CG2-CE2 3.95Å
5D75.4Confident67.9Low23 Ų2361.9 Ų61.912%0.12328%0.281CS..  trans-119.667.4178.9-169.626.6000110.8L71 K102 L122 F123D5-L71 HydrophobicContact CB-CD1 3.79Å; D5-K102 IonicContact OD1-NZ 2.71Å; D5-K102 PolarHBondContact OD1-NZ 2.62Å; D5-K102 WeakPolarHBondContact OD2-CD 3.4Å; D5-K102 WeakPolarHBondContact OD2-CE 3.02Å; D5-K102 IonicContact OD2-NZ 2.92Å; D5-K102 PolarHBondContact OD2-NZ 3.38Å; D5-L122 PolarHBondContact N-O 2.68Å; D5-F123 WeakPolarHBondContact O-CB 3.41Å
6P73Confident67.4Low11 Ų1165.3 Ų65.37%0.07130%0.295CS..  trans-62.4153.7-176.530-34.3000110.1I4 W8 F123I4-P6 VanDerWaalsContact C-CD 3.44Å; I4-P6 WeakPolarHBondContact O-CD 3.48Å; P6-W8 HydrophobicContact CG-CD2 3.92Å; P6-W8 HydrophobicContact CG-CE3 4.22Å; P6-W8 HydrophobicContact CG-CH2 3.89Å; P6-W8 HydrophobicContact CG-CZ2 3.53Å; P6-W8 HydrophobicContact CG-CZ3 4.21Å; P6-W8 PolarHBondContact O-N 2.88Å; P6-W8 PolarHBondContact O-NE1 3.18Å; P6-F123 VanDerWaalsContact CA-CD2 3.5Å; P6-F123 HydrophobicContact CB-CD2 3.99Å; P6-F123 HydrophobicContact CB-CE2 3.72Å; P6-F123 HydrophobicContact CB-CZ 4.05Å
7P67.6Low66.9Low14 Ų1472.1 Ų72.19%0.09132%0.324CS..  trans-66.187.1167.729.7-33.5000108.3V13 Y19 F123P7-V13 HydrophobicContact CB-CG1 4.49Å; P7-V13 HydrophobicContact CB-CG2 3.77Å; P7-Y19 HydrophobicContact CB-CD1 4.17Å; P7-Y19 HydrophobicContact CB-CE1 4.13Å; P7-Y19 HydrophobicContact CB-CG 4.45Å; P7-Y19 HydrophobicContact CG-CD1 3.57Å; P7-Y19 HydrophobicContact CG-CE1 3.88Å; P7-Y19 HydrophobicContact CG-CG 4.05Å; P7-F123 VanDerWaalsContact CD-CD1 3.42Å; P7-F123 HydrophobicContact CG-CD1 4.38Å; P7-F123 HydrophobicContact CG-CE1 4.35Å
8W65.5Low66.5Low72 Ų7279.1 Ų79.127%0.27335%0.348SS..  trans-54.7142.9-177.2-62.697.9000110.7P6 N10 V13 N70 L72P6-W8 HydrophobicContact CG-CD2 3.92Å; P6-W8 HydrophobicContact CG-CE3 4.22Å; P6-W8 HydrophobicContact CG-CH2 3.89Å; P6-W8 HydrophobicContact CG-CZ2 3.53Å; P6-W8 HydrophobicContact CG-CZ3 4.21Å; P6-W8 PolarHBondContact O-N 2.88Å; P6-W8 PolarHBondContact O-NE1 3.18Å; W8-N10 PolarHBondContact O-N 2.99Å; W8-N10 PolarHBondContact O-ND2 3.28Å; W8-V13 WeakPolarHBondContact O-CG2 3.26Å; W8-N70 HydrophobicContact CD2-CB 4.17Å; W8-N70 VanDerWaalsContact CE2-O 3.24Å; W8-N70 HydrophobicContact CE3-CB 4.45Å; W8-N70 HydrophobicContact CH2-CB 3.78Å; W8-N70 HydrophobicContact CZ2-CB 3.44Å; W8-N70 VanDerWaalsContact CZ2-CB 3.44Å; W8-N70 WeakPolarHBondContact CZ2-O 3.48Å; W8-N70 HydrophobicContact CZ3-CB 4.28Å; W8-N70 PolarHBondContact NE1-O 3.18Å; W8-L72 HydrophobicContact CH2-CD1 3.85Å; W8-L72 HydrophobicContact CH2-CD2 4.23Å; W8-L72 HydrophobicContact CH2-CG 3.82Å; W8-L72 HydrophobicContact CZ2-CD1 4.4Å; W8-L72 HydrophobicContact CZ2-CG 4.08Å
9D61.3Low66.1Low98 Ų9876.9 Ų76.952%0.52434%0.337SS..SBendtrans-54.4114.3-176.5-170.214.8000110.2R14D9-R14 WeakPolarHBondContact OD1-CG 3.41Å; D9-R14 IonicContact OD1-CZ 3.84Å; D9-R14 IonicContact OD1-NE 2.62Å; D9-R14 PolarHBondContact OD1-NE 3.09Å; D9-R14 IonicContact OD1-NH2 3.88Å; D9-R14 IonicContact OD2-CZ 3.44Å; D9-R14 IonicContact OD2-NE 2.66Å; D9-R14 PolarHBondContact OD2-NE 3.29Å; D9-R14 IonicContact OD2-NH2 2.78Å; D9-R14 PolarHBondContact OD2-NH2 3.25Å
10N60.1Low65.5Low57 Ų5777.4 Ų77.431%0.30535%0.35SS..  trans-147.8166.9176.37140.4000108.4W8 S12 V13 R14W8-N10 PolarHBondContact O-N 2.99Å; W8-N10 PolarHBondContact O-ND2 3.28Å; N10-S12 PolarHBondContact O-N 3.12Å; N10-S12 WeakPolarHBondContact OD1-CA 3.19Å; N10-S12 WeakPolarHBondContact OD1-CB 3.45Å; N10-S12 PolarHBondContact OD1-N 3.18Å; N10-V13 PolarHBondContact O-N 3.12Å; N10-V13 WeakPolarHBondContact OD1-CG2 3.22Å; N10-V13 PolarHBondContact OD1-N 2.75Å; N10-R14 PolarHBondContact O-N 3.29Å
11R57Low65.1Low108 Ų10878.8 Ų78.841%0.40836%0.36SS..Hα-helixtrans-54-33-178.1-72.3-169.7-131.9-179.61.2113.4R15 D63 Y64R11-R15 WeakPolarHBondContact O-CG 3.29Å; R11-R15 PolarHBondContact O-N 2.99Å; R11-D63 PolarHBondContact NH2-O 3.07Å; R11-Y64 PolarHBondContact NH1-OH 3.47Å; R11-Y64 VanDerWaalsContact NH2-CG 3.27Å
12S62.9Low64Low79 Ų7981.7 Ų81.755%0.55237%0.37SS*.Hα-helixtrans-73-36.5178-58.60000112.8N10N10-S12 PolarHBondContact O-N 3.12Å; N10-S12 WeakPolarHBondContact OD1-CA 3.19Å; N10-S12 WeakPolarHBondContact OD1-CB 3.45Å; N10-S12 PolarHBondContact OD1-N 3.18Å
13V56.8Low63.1Low14 Ų1483.4 Ų83.49%0.08538%0.379CS..Hα-helixtrans-69.3-43.5176.3175.20000110.4P7 W8 N10 R15 K16 Y19P7-V13 HydrophobicContact CB-CG1 4.49Å; P7-V13 HydrophobicContact CB-CG2 3.77Å; W8-V13 WeakPolarHBondContact O-CG2 3.26Å; N10-V13 PolarHBondContact O-N 3.12Å; N10-V13 WeakPolarHBondContact OD1-CG2 3.22Å; N10-V13 PolarHBondContact OD1-N 2.75Å; V13-R15 PolarHBondContact O-N 3.15Å; V13-K16 PolarHBondContact O-N 2.92Å; V13-Y19 HydrophobicContact CB-CD2 4.27Å; V13-Y19 HydrophobicContact CG1-CD2 3.83Å; V13-Y19 HydrophobicContact CG1-CG 4.11Å; V13-Y19 HydrophobicContact CG2-CD2 4.33Å; V13-Y19 HydrophobicContact CG2-CE2 4.43Å
14R61.8Low61.9Low187 Ų18786.9 Ų86.971%0.70640%0.402SS*.Hα-helixtrans-58.6-30177.3-67.9-175.9-179-171.2-2.9113.7D9 N10 K16D9-R14 WeakPolarHBondContact OD1-CG 3.41Å; D9-R14 IonicContact OD1-CZ 3.84Å; D9-R14 IonicContact OD1-NE 2.62Å; D9-R14 PolarHBondContact OD1-NE 3.09Å; D9-R14 IonicContact OD1-NH2 3.88Å; D9-R14 IonicContact OD2-CZ 3.44Å; D9-R14 IonicContact OD2-NE 2.66Å; D9-R14 PolarHBondContact OD2-NE 3.29Å; D9-R14 IonicContact OD2-NH2 2.78Å; D9-R14 PolarHBondContact OD2-NH2 3.25Å; N10-R14 PolarHBondContact O-N 3.29Å; R14-K16 VanDerWaalsContact C-N 3.27Å; R14-K16 PolarHBondContact O-N 2.78Å
15R62.7Low60.9Low206 Ų20689.3 Ų89.378%0.77742%0.423SS*.THydrogen-bonded Turntrans-73.7-15.2176.1-71.6176.6-174168.30.4113.5R11 V13R11-R15 WeakPolarHBondContact O-CG 3.29Å; R11-R15 PolarHBondContact O-N 2.99Å; V13-R15 PolarHBondContact O-N 3.15Å
16K60.7Low60.2Low115 Ų11589.2 Ų89.250%0.542%0.422SS..  trans-110.499.7-173.8-78.3178.1169.7-172.50110.6V13 R14 W18 Y19V13-K16 PolarHBondContact O-N 2.92Å; R14-K16 VanDerWaalsContact C-N 3.27Å; R14-K16 PolarHBondContact O-N 2.78Å; K16-W18 PolarHBondContact O-N 2.71Å; K16-W18 VanDerWaalsContact O-N 3.1Å; K16-Y19 HydrophobicContact CB-CD2 3.44Å; K16-Y19 VanDerWaalsContact CB-CD2 3.44Å; K16-Y19 HydrophobicContact CB-CE2 3.69Å; K16-Y19 HydrophobicContact CB-CG 4.45Å; K16-Y19 HydrophobicContact CD-CD2 4.09Å; K16-Y19 HydrophobicContact CD-CE2 3.38Å; K16-Y19 HydrophobicContact CG-CD2 4.4Å; K16-Y19 HydrophobicContact CG-CE2 4.16Å; K16-Y19 PolarHBondContact O-N 2.68Å; K16-Y19 VanDerWaalsContact O-N 3.1Å
17K59.1Low59.5Low182 Ų18293 Ų9379%0.79144%0.438SS*.THydrogen-bonded Turntrans-50.7-35.9-178.4-168175.4-178179.80114.2Y19 S20K17-Y19 VanDerWaalsContact C-N 3.26Å; K17-Y19 PolarHBondContact O-N 2.99Å; K17-S20 PolarHBondContact O-N 2.91Å
18W59Low58.8Low198 Ų19895.1 Ų95.175%0.7545%0.453SS*.Hα-helixtrans-65.1-23.9-177.5-60.593000113.8K16 Y22K16-W18 PolarHBondContact O-N 2.71Å; K16-W18 VanDerWaalsContact O-N 3.1Å; W18-Y22 WeakPolarHBondContact O-CD2 3.47Å
19Y58.6Low58.4Low38 Ų3897.9 Ų97.915%0.14947%0.467CS..Hα-helixtrans-74.6-29.4-177.9-71-50.6000114.3P7 V13 K16 K17 I21 Y22 I23P7-Y19 HydrophobicContact CB-CD1 4.17Å; P7-Y19 HydrophobicContact CB-CE1 4.13Å; P7-Y19 HydrophobicContact CB-CG 4.45Å; P7-Y19 HydrophobicContact CG-CD1 3.57Å; P7-Y19 HydrophobicContact CG-CE1 3.88Å; P7-Y19 HydrophobicContact CG-CG 4.05Å; V13-Y19 HydrophobicContact CB-CD2 4.27Å; V13-Y19 HydrophobicContact CG1-CD2 3.83Å; V13-Y19 HydrophobicContact CG1-CG 4.11Å; V13-Y19 HydrophobicContact CG2-CD2 4.33Å; V13-Y19 HydrophobicContact CG2-CE2 4.43Å; K16-Y19 HydrophobicContact CB-CD2 3.44Å; K16-Y19 VanDerWaalsContact CB-CD2 3.44Å; K16-Y19 HydrophobicContact CB-CE2 3.69Å; K16-Y19 HydrophobicContact CB-CG 4.45Å; K16-Y19 HydrophobicContact CD-CD2 4.09Å; K16-Y19 HydrophobicContact CD-CE2 3.38Å; K16-Y19 HydrophobicContact CG-CD2 4.4Å; K16-Y19 HydrophobicContact CG-CE2 4.16Å; K16-Y19 PolarHBondContact O-N 2.68Å; K16-Y19 VanDerWaalsContact O-N 3.1Å; K17-Y19 VanDerWaalsContact C-N 3.26Å; K17-Y19 PolarHBondContact O-N 2.99Å; Y19-I21 PolarHBondContact O-N 3.13Å; Y19-Y22 PolarHBondContact O-N 3.22Å; Y19-I23 PolarHBondContact O-N 3.47Å
20S54.8Low58.3Low86 Ų8695.3 Ų95.360%0.60145%0.453SS*.Hα-helixtrans-59.1-36.2176.5-60.50000111.8K17 Y22 I23 C24K17-S20 PolarHBondContact O-N 2.91Å; S20-Y22 VanDerWaalsContact C-N 3.35Å; S20-I23 PolarHBondContact O-N 2.74Å; S20-C24 WeakPolarHBondContact O-CB 3.27Å; S20-C24 PolarHBondContact O-N 2.93Å
21I56.3Low58Low106 Ų10699.1 Ų99.154%0.54447%0.467SS..Hα-helixtrans-64.4-40.6176.6-62.8166.8000110.5Y19 C24 A25Y19-I21 PolarHBondContact O-N 3.13Å; I21-C24 WeakPolarHBondContact O-CB 3.34Å; I21-C24 PolarHBondContact O-N 3.03Å; I21-A25 WeakPolarHBondContact O-CB 3.14Å; I21-A25 PolarHBondContact O-N 2.97Å
22Y56.9Low57.9Low85 Ų8599.7 Ų99.733%0.33348%0.477SS..Hα-helixtrans-73.1-38.8178.3-76.7-88000113.2W18 Y19 S20 C24 A25 F26 F123 N136W18-Y22 WeakPolarHBondContact O-CD2 3.47Å; Y19-Y22 PolarHBondContact O-N 3.22Å; S20-Y22 VanDerWaalsContact C-N 3.35Å; Y22-C24 PolarHBondContact O-N 3Å; Y22-A25 PolarHBondContact O-N 3.47Å; Y22-F26 WeakPolarHBondContact O-CA 3.46Å; Y22-F26 WeakPolarHBondContact O-CB 3.33Å; Y22-F26 PolarHBondContact O-N 2.77Å; Y22-F123 HydrophobicContact CD1-CE1 4.2Å; Y22-F123 HydrophobicContact CG-CE1 4.24Å; Y22-N136 WeakPolarHBondContact CE2-ND2 3.44Å; Y22-N136 VanDerWaalsContact OH-CG 3.28Å; Y22-N136 PolarHBondContact OH-ND2 3.31Å; Y22-N136 PolarHBondContact OH-OD1 3.07Å
23I59.2Low57.6Low66 Ų66100.2 Ų100.234%0.33847%0.473SS..Hα-helixtrans-59.7-42.7174.5-66.6167.6000108.4Y19 S20 F26 Q27Y19-I23 PolarHBondContact O-N 3.47Å; S20-I23 PolarHBondContact O-N 2.74Å; I23-F26 PolarHBondContact O-N 2.82Å; I23-Q27 WeakPolarHBondContact O-CB 3.45Å; I23-Q27 PolarHBondContact O-N 2.68Å
24C53.7Low57.4Low75 Ų75103 Ų10351%0.50749%0.492SS..Hα-helixtrans-62.5-52.2173.9-169.20000112.4S20 I21 Y22 F26 Q27 C28S20-C24 WeakPolarHBondContact O-CB 3.27Å; S20-C24 PolarHBondContact O-N 2.93Å; I21-C24 WeakPolarHBondContact O-CB 3.34Å; I21-C24 PolarHBondContact O-N 3.03Å; Y22-C24 PolarHBondContact O-N 3Å; C24-F26 VanDerWaalsContact C-N 3.28Å; C24-F26 PolarHBondContact O-N 3.13Å; C24-Q27 WeakPolarHBondContact O-CB 3.49Å; C24-Q27 PolarHBondContact O-N 2.83Å; C24-C28 WeakPolarHBondContact O-CB 3.21Å; C24-C28 PolarHBondContact O-N 2.82Å; C24-C28 PolarHBondContact O-SG 3.29Å
25A57Low57.1Low55 Ų55101.3 Ų101.346%0.45550%0.496SS..Hα-helixtrans-62-35.1179.400000112.6I21 Y22 C28 F29I21-A25 WeakPolarHBondContact O-CB 3.14Å; I21-A25 PolarHBondContact O-N 2.97Å; Y22-A25 PolarHBondContact O-N 3.47Å; A25-C28 CarbonylContact O-C 3.41Å; A25-C28 WeakPolarHBondContact O-CB 3.05Å; A25-C28 PolarHBondContact O-N 2.9Å; A25-F29 WeakPolarHBondContact O-CB 3.4Å; A25-F29 PolarHBondContact O-N 3.23Å
26F59.5Low56.9Low22 Ų2293.8 Ų93.810%0.09648%0.478CS..Hα-helixtrans-70.3-44.9175.1176.6-108.2000111.9I4 Y22 I23 C24 C28 F29 I30 L72 L122 F123I4-F26 HydrophobicContact CB-CE2 4.11Å; I4-F26 HydrophobicContact CB-CZ 4Å; I4-F26 HydrophobicContact CD1-CE2 3.65Å; I4-F26 HydrophobicContact CD1-CZ 3.53Å; I4-F26 HydrophobicContact CG1-CE2 4.08Å; I4-F26 HydrophobicContact CG1-CZ 4.17Å; I4-F26 HydrophobicContact CG2-CD2 3.97Å; I4-F26 HydrophobicContact CG2-CE1 4.05Å; I4-F26 HydrophobicContact CG2-CE2 3.13Å; I4-F26 HydrophobicContact CG2-CZ 3.17Å; Y22-F26 WeakPolarHBondContact O-CA 3.46Å; Y22-F26 WeakPolarHBondContact O-CB 3.33Å; Y22-F26 PolarHBondContact O-N 2.77Å; I23-F26 PolarHBondContact O-N 2.82Å; C24-F26 VanDerWaalsContact C-N 3.28Å; C24-F26 PolarHBondContact O-N 3.13Å; F26-C28 PolarHBondContact O-N 3.4Å; F26-F29 PolarHBondContact O-N 3.19Å; F26-I30 HydrophobicContact CD1-CD1 4.03Å; F26-I30 HydrophobicContact CE1-CD1 3.25Å; F26-I30 HydrophobicContact CE1-CG1 4.16Å; F26-I30 HydrophobicContact CE2-CD1 4.04Å; F26-I30 HydrophobicContact CE2-CG1 4.11Å; F26-I30 HydrophobicContact CZ-CD1 3.24Å; F26-I30 HydrophobicContact CZ-CG1 3.81Å; F26-I30 PolarHBondContact O-N 3.48Å; F26-L72 HydrophobicContact CE1-CD1 4.34Å; F26-L72 HydrophobicContact CZ-CD1 4.33Å; F26-L122 HydrophobicContact CD2-CD1 4.14Å; F26-L122 HydrophobicContact CE2-CD1 3.87Å; F26-F123 HydrophobicContact CB-CE2 4.19Å; F26-F123 HydrophobicContact CB-CZ 3.9Å; F26-F123 AromaticContact CD2-CE2 3.79Å; F26-F123 HydrophobicContact CD2-CE2 3.79Å; F26-F123 HydrophobicContact CD2-CZ 4.33Å; F26-F123 HydrophobicContact CE2-CE2 4.37Å; F26-F123 AromaticContact CG-CE2 3.89Å; F26-F123 HydrophobicContact CG-CE2 3.89Å; F26-F123 HydrophobicContact CG-CZ 4.08Å
27Q59.3Low56.9Low90 Ų9090.6 Ų90.642%0.42147%0.465SS..Hα-helixtrans-56.1-45.9171.9-16279.45000109.3I23 C24 I30 F31I23-Q27 WeakPolarHBondContact O-CB 3.45Å; I23-Q27 PolarHBondContact O-N 2.68Å; C24-Q27 WeakPolarHBondContact O-CB 3.49Å; C24-Q27 PolarHBondContact O-N 2.83Å; Q27-I30 PolarHBondContact O-N 3.24Å; Q27-F31 HydrophobicContact CG-CD2 3.76Å; Q27-F31 HydrophobicContact CG-CE2 3.47Å; Q27-F31 VanDerWaalsContact CG-CE2 3.47Å; Q27-F31 WeakPolarHBondContact O-CB 3.17Å; Q27-F31 WeakPolarHBondContact O-CD2 3.38Å; Q27-F31 WeakPolarHBondContact O-CG 3.22Å; Q27-F31 PolarHBondContact O-N 3.1Å
28C52.9Low57.1Low58 Ų5887.7 Ų87.739%0.39245%0.453SS..Hα-helixtrans-59.7-44.1171.9-67.30000112.1C24 A25 F26 I30 F31 I32C24-C28 WeakPolarHBondContact O-CB 3.21Å; C24-C28 PolarHBondContact O-N 2.82Å; C24-C28 PolarHBondContact O-SG 3.29Å; A25-C28 CarbonylContact O-C 3.41Å; A25-C28 WeakPolarHBondContact O-CB 3.05Å; A25-C28 PolarHBondContact O-N 2.9Å; F26-C28 PolarHBondContact O-N 3.4Å; C28-I30 PolarHBondContact O-N 2.72Å; C28-F31 CarbonylContact O-C 3.11Å; C28-F31 WeakPolarHBondContact O-CA 3.19Å; C28-F31 PolarHBondContact O-N 2.99Å; C28-I32 HydrophobicContact CB-CD1 4.16Å; C28-I32 WeakPolarHBondContact O-CB 3.38Å; C28-I32 WeakPolarHBondContact O-CD1 3.46Å; C28-I32 WeakPolarHBondContact O-CG1 3.15Å; C28-I32 PolarHBondContact O-N 3.47Å
29F58.1Low57.2Low130 Ų13081.2 Ų81.257%0.5743%0.432SS*.Hα-helixtrans-63.6-40.2-179.3-151.3-88.4000112.3A25 F26 F31A25-F29 WeakPolarHBondContact O-CB 3.4Å; A25-F29 PolarHBondContact O-N 3.23Å; F26-F29 PolarHBondContact O-N 3.19Å; F29-F31 VanDerWaalsContact C-N 3.33Å
30I58.2Low57.4Low44 Ų4481.7 Ų81.723%0.22644%0.436CS..Hα-helixtrans-61.5-43.5170-70.4172.7000110.4F26 Q27 C28 L39F26-I30 HydrophobicContact CD1-CD1 4.03Å; F26-I30 HydrophobicContact CE1-CD1 3.25Å; F26-I30 HydrophobicContact CE1-CG1 4.16Å; F26-I30 HydrophobicContact CE2-CD1 4.04Å; F26-I30 HydrophobicContact CE2-CG1 4.11Å; F26-I30 HydrophobicContact CZ-CD1 3.24Å; F26-I30 HydrophobicContact CZ-CG1 3.81Å; F26-I30 PolarHBondContact O-N 3.48Å; Q27-I30 PolarHBondContact O-N 3.24Å; C28-I30 PolarHBondContact O-N 2.72Å; I30-L39 HydrophobicContact CG2-CD1 4.01Å
31F54.2Low57.7Low138 Ų13884 Ų8461%0.60544%0.435SS*.Hα-helixtrans-75.1-24.5-177.1-79.4-58.4000114.5Q27 C28 F29 N33 P34Q27-F31 HydrophobicContact CG-CD2 3.76Å; Q27-F31 HydrophobicContact CG-CE2 3.47Å; Q27-F31 VanDerWaalsContact CG-CE2 3.47Å; Q27-F31 WeakPolarHBondContact O-CB 3.17Å; Q27-F31 WeakPolarHBondContact O-CD2 3.38Å; Q27-F31 WeakPolarHBondContact O-CG 3.22Å; Q27-F31 PolarHBondContact O-N 3.1Å; C28-F31 CarbonylContact O-C 3.11Å; C28-F31 WeakPolarHBondContact O-CA 3.19Å; C28-F31 PolarHBondContact O-N 2.99Å; F29-F31 VanDerWaalsContact C-N 3.33Å; F31-N33 VanDerWaalsContact C-N 3.29Å; F31-N33 PolarHBondContact O-N 3.2Å; F31-P34 WeakPolarHBondContact O-CD 3.42Å
32I53.8Low57.9Low120 Ų12079 Ų7962%0.61541%0.409SS*.Hα-helixtrans-72.7-21.4-175.5-75.6161.1000111.6C28C28-I32 HydrophobicContact CB-CD1 4.16Å; C28-I32 WeakPolarHBondContact O-CB 3.38Å; C28-I32 WeakPolarHBondContact O-CD1 3.46Å; C28-I32 WeakPolarHBondContact O-CG1 3.15Å; C28-I32 PolarHBondContact O-N 3.47Å
33N56.5Low58Low89 Ų8980 Ų8048%0.47641%0.413SS..  trans-153.956176.1-120.2-74000116.1F31 L35 A36F31-N33 VanDerWaalsContact C-N 3.29Å; F31-N33 PolarHBondContact O-N 3.2Å; N33-L35 PolarHBondContact O-N 3.3Å; N33-A36 HydrophobicContact CB-CB 4.34Å; N33-A36 PolarHBondContact O-N 2.94Å; N33-A36 VanDerWaalsContact O-N 3.13Å; N33-A36 WeakPolarHBondContact OD1-CB 3.16Å
34P53.6Low58Low74 Ų7477 Ų7748%0.48140%0.397SS..THydrogen-bonded Turntrans-60.6-25.5174.424.9-33.2000112.6F31 A36 M37F31-P34 WeakPolarHBondContact O-CD 3.42Å; P34-A36 VanDerWaalsContact C-N 3.29Å; P34-A36 PolarHBondContact O-N 3.34Å; P34-M37 VanDerWaalsContact O-O 3.12Å
35L55.3Low58Low150 Ų15074.3 Ų74.379%0.78538%0.378SS*.THydrogen-bonded Turntrans-67.9-24.5177.5-74.7165.5000113.4N33 Q77N33-L35 PolarHBondContact O-N 3.3Å; L35-Q77 VanDerWaalsContact O-CD 3.26Å; L35-Q77 PolarHBondContact O-NE2 2.94Å; L35-Q77 PolarHBondContact O-OE1 2.94Å
36A58.8Low57.9Low48 Ų4872 Ų7240%0.39736%0.358SS..THydrogen-bonded Turntrans-91.7-19.3-179.100000113.5N33 P34 Q77N33-A36 HydrophobicContact CB-CB 4.34Å; N33-A36 PolarHBondContact O-N 2.94Å; N33-A36 VanDerWaalsContact O-N 3.13Å; N33-A36 WeakPolarHBondContact OD1-CB 3.16Å; P34-A36 VanDerWaalsContact C-N 3.29Å; P34-A36 PolarHBondContact O-N 3.34Å; A36-Q77 PolarHBondContact O-N 2.72Å
37M60Low57.6Low49 Ų4972.5 Ų72.524%0.24136%0.36CS..EExtended strand (participates in β ladder)trans-124.5132.4-168-70.3-178.346.800112.9I2 P34 A74 C75I2-M37 HydrophobicContact CD1-CE 3.28Å; I2-M37 HydrophobicContact CD1-SD 3.68Å; I2-M37 HydrophobicContact CG1-CE 4.47Å; P34-M37 VanDerWaalsContact O-O 3.12Å; M37-A74 HydrophobicContact CE-CB 3.42Å; M37-A74 VanDerWaalsContact CE-CB 3.42Å; M37-C75 CarbonylContact C-O 3.16Å; M37-C75 WeakPolarHBondContact CA-O 3.35Å
38K63Low57.4Low120 Ų12070.3 Ų70.352%0.52235%0.35SS..EExtended strand (participates in β ladder)trans-93.8115.8168.2-163.7174.4-179.2176.50108.4C75 Q77K38-C75 PolarHBondContact N-O 2.92Å; K38-C75 PolarHBondContact O-N 3.43Å; K38-C75 PolarHBondContact O-SG 3.38Å; K38-Q77 HydrophobicContact CB-CG 4.11Å
39L62Low57.5Low62 Ų6269.2 Ų69.233%0.32534%0.339SS..EExtended strand (participates in β ladder)trans-89.9128.5-179.2-71.8162.2000110.4I30 F41 A74I30-L39 HydrophobicContact CG2-CD1 4.01Å; L39-F41 HydrophobicContact CB-CE2 4.44Å; L39-A74 HydrophobicContact CD2-CB 3.31Å; L39-A74 HydrophobicContact CG-CB 4.38Å
40H61.9Low57.7Low48 Ų4864.2 Ų64.222%0.22232%0.318CS..EExtended strand (participates in β ladder)trans-118.4107.6175.7-74.6-95000109.8L42 I73 V85H40-L42 PolarHBondContact O-N 2.98Å; H40-I73 CarbonylContact C-O 3.57Å; H40-I73 VanDerWaalsContact C-O 3.28Å; H40-I73 WeakPolarHBondContact CA-O 3.33Å; H40-I73 PolarHBondContact N-O 2.96Å; H40-I73 CarbonylContact O-C 3.28Å; H40-I73 PolarHBondContact O-N 3.04Å; H40-V85 HydrophobicContact CB-CB 4.28Å; H40-V85 HydrophobicContact CB-CG1 4.25Å
41F61.4Low58.1Low135 Ų13564.5 Ų64.559%0.59232%0.322SS*.  trans-72.4106.7178.6-71.8-96.5000110L39 L72 K87L39-F41 HydrophobicContact CB-CE2 4.44Å; F41-L72 HydrophobicContact CD1-CD2 3.09Å; F41-L72 HydrophobicContact CE1-CD2 3.28Å; F41-L72 HydrophobicContact CG-CD2 4.09Å; F41-L72 HydrophobicContact CZ-CD2 4.39Å; F41-K87 VanDerWaalsContact O-O 3.09Å
42L59.9Low58.7Low0 Ų069 Ų690%034%0.335CS..  trans-105.399171.3-173.572.3000109H40 V44 L71 I73 V85 P86 K89 L109 Y112H40-L42 PolarHBondContact O-N 2.98Å; L42-V44 VanDerWaalsContact C-N 3.28Å; L42-V44 HydrophobicContact CD2-CG2 3.46Å; L42-V44 VanDerWaalsContact CD2-CG2 3.46Å; L42-V44 HydrophobicContact CG-CG2 3.74Å; L42-V44 PolarHBondContact O-N 3.05Å; L42-L71 CarbonylContact C-O 3.52Å; L42-L71 CarbonylContact O-C 3.42Å; L42-I73 HydrophobicContact CB-CD1 3.76Å; L42-I73 HydrophobicContact CB-CG1 4.09Å; L42-I73 HydrophobicContact CD2-CD1 3.35Å; L42-I73 HydrophobicContact CD2-CG1 4.45Å; L42-I73 HydrophobicContact CG-CD1 4.17Å; L42-V85 HydrophobicContact CB-CG1 4.24Å; L42-V85 HydrophobicContact CD1-CG1 3.99Å; L42-P86 HydrophobicContact CD1-CG 3.98Å; L42-P86 WeakPolarHBondContact CD1-O 2.99Å; L42-K89 HydrophobicContact CD1-CB 3.59Å; L42-K89 HydrophobicContact CG-CB 4.47Å; L42-L109 HydrophobicContact CD2-CD2 3.67Å; L42-Y112 HydrophobicContact CD2-CE2 4.21Å
43R60.3Low59.7Low108 Ų10870.1 Ų70.141%0.40834%0.342SS..EExtended strand (participates in β ladder)trans-68.687.2173.7178.5162173.9157.7-5.9110.9I45 N70 K89R43-I45 PolarHBondContact O-N 3.32Å; R43-N70 WeakPolarHBondContact CD-OD1 3.22Å; R43-N70 WeakPolarHBondContact CG-OD1 3.35Å; R43-N70 PolarHBondContact NE-OD1 2.94Å; R43-K89 CarbonylContact C-O 3.51Å; R43-K89 CarbonylContact O-C 3.54Å
44V57.8Low60.5Low2 Ų268.4 Ų68.41%0.01235%0.346CS..EExtended strand (participates in β ladder)trans-80.8101.7173.1173.70000108.8L42 V46 E69 L71 I91 L105L42-V44 VanDerWaalsContact C-N 3.28Å; L42-V44 HydrophobicContact CD2-CG2 3.46Å; L42-V44 VanDerWaalsContact CD2-CG2 3.46Å; L42-V44 HydrophobicContact CG-CG2 3.74Å; L42-V44 PolarHBondContact O-N 3.05Å; V44-V46 HydrophobicContact CG1-CG2 3.7Å; V44-V46 PolarHBondContact O-N 3.21Å; V44-E69 CarbonylContact C-O 3.45Å; V44-E69 CarbonylContact O-C 3.22Å; V44-L71 HydrophobicContact CB-CB 3.57Å; V44-L71 HydrophobicContact CB-CD2 4.07Å; V44-L71 HydrophobicContact CB-CG 4.49Å; V44-L71 HydrophobicContact CG2-CB 3.73Å; V44-L71 HydrophobicContact CG2-CD2 3.54Å; V44-L71 HydrophobicContact CG2-CG 4.31Å; V44-I91 HydrophobicContact CB-CD1 4.33Å; V44-I91 HydrophobicContact CG1-CB 3.94Å; V44-I91 HydrophobicContact CG1-CD1 3.65Å; V44-I91 HydrophobicContact CG1-CG1 4.04Å; V44-I91 HydrophobicContact CG2-CD1 3.81Å; V44-L105 HydrophobicContact CG1-CD2 4.49Å
45I54.3Low61.4Low19 Ų1972 Ų7210%0.09735%0.354CS..EExtended strand (participates in β ladder)trans-66.3132.3160.7-61.1-171000106.4R43 F47 F68 V90 I91R43-I45 PolarHBondContact O-N 3.32Å; I45-F47 HydrophobicContact CB-CE2 4.5Å; I45-F47 HydrophobicContact CG2-CD2 3.37Å; I45-F47 HydrophobicContact CG2-CE2 3.27Å; I45-F47 HydrophobicContact CG2-CG 4.19Å; I45-F47 HydrophobicContact CG2-CZ 3.99Å; I45-F68 HydrophobicContact CB-CB 4.07Å; I45-F68 HydrophobicContact CD1-CB 4.45Å; I45-F68 HydrophobicContact CG1-CB 4.01Å; I45-F68 HydrophobicContact CG2-CB 3.52Å; I45-V90 HydrophobicContact CB-CB 4.42Å; I45-V90 HydrophobicContact CB-CG1 3.86Å; I45-V90 HydrophobicContact CD1-CB 4.31Å; I45-V90 HydrophobicContact CD1-CG1 4.01Å; I45-V90 HydrophobicContact CD1-CG2 3.63Å; I45-V90 HydrophobicContact CG1-CG1 4.3Å; I45-V90 HydrophobicContact CG1-CG2 4.18Å; I45-V90 HydrophobicContact CG2-CG1 4.15Å; I45-I91 CarbonylContact C-O 3.52Å; I45-I91 VanDerWaalsContact C-O 3.26Å; I45-I91 CarbonylContact O-C 3.29Å; I45-I91 WeakPolarHBondContact O-CA 3.46Å; I45-I91 WeakPolarHBondContact O-CB 3.4Å; I45-I91 PolarHBondContact O-N 3.06Å
46V55.8Low62Low7 Ų769 Ų694%0.04234%0.344CS..  trans-119.1100.7165.3-177.60000103.8V44 E48 S93 K102V44-V46 HydrophobicContact CG1-CG2 3.7Å; V44-V46 PolarHBondContact O-N 3.21Å; V46-E48 HydrophobicContact CG1-CG 4.19Å; V46-E48 PolarHBondContact O-N 2.87Å; V46-E48 VanDerWaalsContact O-N 3.14Å; V46-S93 WeakPolarHBondContact CG1-OG 3.34Å; V46-K102 HydrophobicContact CG1-CG 4.33Å; V46-K102 HydrophobicContact CG2-CD 4.21Å; V46-K102 HydrophobicContact CG2-CG 4.44Å
47F53.5Low62.5Low31 Ų3169.9 Ų69.914%0.13634%0.343CS..  trans-69.8110.5164.6-72.6-88.9000106.2I45 Q49 I50 Y60 P67 V90 I92 S93I45-F47 HydrophobicContact CB-CE2 4.5Å; I45-F47 HydrophobicContact CG2-CD2 3.37Å; I45-F47 HydrophobicContact CG2-CE2 3.27Å; I45-F47 HydrophobicContact CG2-CG 4.19Å; I45-F47 HydrophobicContact CG2-CZ 3.99Å; F47-Q49 PolarHBondContact O-N 3.06Å; F47-I50 HydrophobicContact CB-CD1 4.19Å; F47-I50 HydrophobicContact CB-CG1 3.63Å; F47-I50 HydrophobicContact CD1-CD1 4.41Å; F47-I50 HydrophobicContact CD1-CG1 4.35Å; F47-I50 HydrophobicContact CD2-CD1 4.44Å; F47-I50 HydrophobicContact CG-CD1 4.11Å; F47-I50 HydrophobicContact CG-CG1 4.03Å; F47-Y60 HydrophobicContact CE1-CE2 4.09Å; F47-Y60 HydrophobicContact CZ-CE2 4.5Å; F47-P67 HydrophobicContact CD1-CB 4.44Å; F47-P67 HydrophobicContact CE1-CG 4.33Å; F47-V90 HydrophobicContact CE2-CG1 4.21Å; F47-I92 HydrophobicContact CB-CG2 3.98Å; F47-I92 HydrophobicContact CD2-CB 4.18Å; F47-I92 HydrophobicContact CD2-CD1 4.11Å; F47-I92 HydrophobicContact CD2-CG1 3.73Å; F47-I92 HydrophobicContact CD2-CG2 3.94Å; F47-I92 HydrophobicContact CE2-CD1 4.14Å; F47-I92 HydrophobicContact CE2-CG1 4.1Å; F47-I92 HydrophobicContact CG-CG2 4.27Å; F47-S93 CarbonylContact O-C 3.59Å; F47-S93 VanDerWaalsContact O-C 3.29Å; F47-S93 PolarHBondContact O-N 3.33Å; F47-S93 PolarHBondContact O-OG 2.91Å
48E53.8Low62.8Low44 Ų4473 Ų7321%0.20636%0.357CS..SBendtrans-83.720.6161.5-71.4-172148.900110.5V46 P95 S100 R101V46-E48 HydrophobicContact CG1-CG 4.19Å; V46-E48 PolarHBondContact O-N 2.87Å; V46-E48 VanDerWaalsContact O-N 3.14Å; E48-P95 WeakPolarHBondContact O-CB 2.98Å; E48-P95 VanDerWaalsContact O-CG 3.28Å; E48-P95 WeakPolarHBondContact O-CG 3.44Å; E48-S100 VanDerWaalsContact OE1-CA 3.3Å; E48-S100 WeakPolarHBondContact OE1-CA 3.47Å; E48-R101 PolarHBondContact OE1-N 3.43Å
49Q56.5Low62.8Low36 Ų3672.7 Ų72.717%0.16837%0.368CS..  trans-139.830.5-163.7-64.4-171.7-10.500111.1F47 P56 V57 P67F47-Q49 PolarHBondContact O-N 3.06Å; Q49-P56 CarbonylContact O-C 3.47Å; Q49-P56 VanDerWaalsContact O-C 3.29Å; Q49-P56 WeakPolarHBondContact O-CA 3.12Å; Q49-V57 HydrophobicContact CB-CB 3.9Å; Q49-V57 HydrophobicContact CB-CG2 4.4Å; Q49-V57 HydrophobicContact CG-CB 4.42Å; Q49-V57 WeakPolarHBondContact O-CG2 3.46Å; Q49-V57 PolarHBondContact O-N 3.1Å; Q49-P67 VanDerWaalsContact OE1-CB 3.23Å
50I61.2Low62.8Low24 Ų2475.9 Ų75.912%0.12338%0.376CS..BIsolated β-bridgetrans-109.2121.8168.4-49.6-143.1000108.4F47 G54 K55 I92 P95F47-I50 HydrophobicContact CB-CD1 4.19Å; F47-I50 HydrophobicContact CB-CG1 3.63Å; F47-I50 HydrophobicContact CD1-CD1 4.41Å; F47-I50 HydrophobicContact CD1-CG1 4.35Å; F47-I50 HydrophobicContact CD2-CD1 4.44Å; F47-I50 HydrophobicContact CG-CD1 4.11Å; F47-I50 HydrophobicContact CG-CG1 4.03Å; I50-G54 WeakPolarHBondContact CG2-O 3.41Å; I50-K55 CarbonylContact C-O 3.29Å; I50-K55 WeakPolarHBondContact CA-O 3.33Å; I50-I92 HydrophobicContact CB-CG2 4.29Å; I50-I92 HydrophobicContact CD1-CD1 4.39Å; I50-I92 HydrophobicContact CD1-CG2 3.26Å; I50-I92 HydrophobicContact CG1-CG2 3.62Å; I50-P95 WeakPolarHBondContact O-CD 2.89Å
51T66.1Low62.7Low51 Ų5177.4 Ų77.431%0.31339%0.386SS..  trans-57.7161.9171.457.80000109.7N53 G54 K55 V57T51-N53 PolarHBondContact O-N 3.1Å; T51-G54 PolarHBondContact O-N 3.45Å; T51-K55 PolarHBondContact N-O 3.23Å; T51-K55 PolarHBondContact OG1-N 2.98Å; T51-K55 VanDerWaalsContact OG1-N 3.14Å; T51-K55 PolarHBondContact OG1-O 2.84Å; T51-K55 VanDerWaalsContact OG1-O 3.07Å; T51-V57 HydrophobicContact CG2-CG2 3.79Å
52R68.2Low62.6Low232 Ų23276.9 Ų76.988%0.87539%0.388SS*.THydrogen-bonded Turntrans-55.4-15.8173.1-63.4-173.4-174.8-155.92.4113.5V94R52-V94 HydrophobicContact CG-CG1 4.34Å
53N74.7Confident62.6Low143 Ų14383 Ų8377%0.76542%0.42SS*.THydrogen-bonded Turntrans-97.811179.6-59.4-13.1000113.7T51 K55T51-N53 PolarHBondContact O-N 3.1Å; N53-K55 VanDerWaalsContact C-N 3.33Å; N53-K55 PolarHBondContact O-N 3.19Å
54G71.9Confident62.3Low53 Ų5386 Ų8655%0.54643%0.433SS..SBendtrans81.74.2175.900000115.4I50 T51I50-G54 WeakPolarHBondContact CG2-O 3.41Å; T51-G54 PolarHBondContact O-N 3.45Å
55K73.4Confident62.3Low150 Ų15091.4 Ų91.465%0.65246%0.457SS*.  trans-95.2142.4179.9-63.9-173.6178.9-178.70112.8I50 T51 N53 V57I50-K55 CarbonylContact C-O 3.29Å; I50-K55 WeakPolarHBondContact CA-O 3.33Å; T51-K55 PolarHBondContact N-O 3.23Å; T51-K55 PolarHBondContact OG1-N 2.98Å; T51-K55 VanDerWaalsContact OG1-N 3.14Å; T51-K55 PolarHBondContact OG1-O 2.84Å; T51-K55 VanDerWaalsContact OG1-O 3.07Å; N53-K55 VanDerWaalsContact C-N 3.33Å; N53-K55 PolarHBondContact O-N 3.19Å; K55-V57 PolarHBondContact O-N 2.81Å
56P68.9Low62.6Low88 Ų8894.2 Ų94.257%0.57147%0.471SS*.BIsolated β-bridgetrans-54.3132.2170.5-25.234.5000112.4Q49 H58Q49-P56 CarbonylContact O-C 3.47Å; Q49-P56 VanDerWaalsContact O-C 3.29Å; Q49-P56 WeakPolarHBondContact O-CA 3.12Å; P56-H58 VanDerWaalsContact C-N 3.33Å; P56-H58 WeakPolarHBondContact CB-O 3.48Å
57V68.3Low63Low65 Ų6594.4 Ų94.439%0.39447%0.473SS..SBendtrans-75-28.4178.4173.20000109.8Q49 T51 K55 P95Q49-V57 HydrophobicContact CB-CB 3.9Å; Q49-V57 HydrophobicContact CB-CG2 4.4Å; Q49-V57 HydrophobicContact CG-CB 4.42Å; Q49-V57 WeakPolarHBondContact O-CG2 3.46Å; Q49-V57 PolarHBondContact O-N 3.1Å; T51-V57 HydrophobicContact CG2-CG2 3.79Å; K55-V57 PolarHBondContact O-N 2.81Å; V57-P95 HydrophobicContact CG2-CG 4.35Å
58H65.8Low63.7Low116 Ų11694.3 Ų94.354%0.53747%0.472SS..SBendtrans-131.3146.3170.5-80.143.9000110.1P56P56-H58 VanDerWaalsContact C-N 3.33Å; P56-H58 WeakPolarHBondContact CB-O 3.48Å
59P63.7Low64.5Low113 Ų11394.9 Ų94.973%0.73448%0.475SS*.  trans-60.1144.4170.124.9-31.4000109.9N61P59-N61 PolarHBondContact O-N 3Å
60Y60.8Low65.2Low129 Ų12995.5 Ų95.551%0.50648%0.479SS..  trans-66.394.6-178.1-143.1-87.1000109.2F47 I62 P67 F68F47-Y60 HydrophobicContact CE1-CE2 4.09Å; F47-Y60 HydrophobicContact CZ-CE2 4.5Å; Y60-I62 HydrophobicContact CD1-CG1 4.3Å; Y60-P67 HydrophobicContact CD2-CG 3.53Å; Y60-P67 HydrophobicContact CE1-CG 4.3Å; Y60-P67 HydrophobicContact CE2-CG 3.24Å; Y60-P67 HydrophobicContact CG-CG 4.2Å; Y60-F68 HydrophobicContact CE1-CE1 4.36Å; Y60-F68 WeakPolarHBondContact OH-CD1 3.38Å; Y60-F68 WeakPolarHBondContact OH-CE1 3.09Å
61N60.8Low65.9Low79 Ų7994.5 Ų94.542%0.42247%0.474SS..  trans-106.8103.3176.7-167.4-21.8000109.4P59 D63P59-N61 PolarHBondContact O-N 3Å; N61-D63 PolarHBondContact O-N 2.78Å; N61-D63 WeakPolarHBondContact OD1-CB 3.42Å; N61-D63 PolarHBondContact OD1-N 3.4Å
62I59Low66.4Low125 Ų12593 Ų9364%0.64146%0.464SS*.THydrogen-bonded Turntrans-60-27.2-178.3-56.2170.9000110.8Y60 L66Y60-I62 HydrophobicContact CD1-CG1 4.3Å; I62-L66 HydrophobicContact CG2-CD2 4.25Å
63D59.3Low66.8Low127 Ų12782.3 Ų82.368%0.67942%0.424SS*.THydrogen-bonded Turntrans-80.9-23.8-170.3-61.2-35000114.4R11 N61R11-D63 PolarHBondContact NH2-O 3.07Å; N61-D63 PolarHBondContact O-N 2.78Å; N61-D63 WeakPolarHBondContact OD1-CB 3.42Å; N61-D63 PolarHBondContact OD1-N 3.4Å
64Y55.6Low66.8Low171 Ų17175.5 Ų75.567%0.67139%0.388SS*.THydrogen-bonded Turntrans-111.1-45.6-168.6-115.6-88.8000114.8R11R11-Y64 PolarHBondContact NH1-OH 3.47Å; R11-Y64 VanDerWaalsContact NH2-CG 3.27Å
65K57.8Low66.8Low117 Ų11773.3 Ų73.351%0.50936%0.364SS..  trans-163113.6177.4-169.7176.7-180-171.30108.2
66L60.4Low66.5Low78 Ų7868.3 Ų68.341%0.40835%0.351SS..  trans-60128170.9-66.8168000107.7I62 F68I62-L66 HydrophobicContact CG2-CD2 4.25Å; L66-F68 HydrophobicContact CB-CD1 4.01Å; L66-F68 HydrophobicContact CB-CE1 3.73Å; L66-F68 HydrophobicContact CB-CE2 4.24Å; L66-F68 HydrophobicContact CB-CG 4.41Å; L66-F68 HydrophobicContact CB-CZ 3.86Å; L66-F68 HydrophobicContact CD1-CE1 4.29Å; L66-F68 HydrophobicContact CD1-CE2 4.03Å; L66-F68 HydrophobicContact CD1-CZ 3.64Å; L66-F68 HydrophobicContact CD2-CE1 3.67Å; L66-F68 HydrophobicContact CD2-CZ 3.78Å; L66-F68 HydrophobicContact CG-CE1 4.08Å; L66-F68 HydrophobicContact CG-CZ 3.95Å; L66-F68 PolarHBondContact O-N 2.79Å
67P63Low66.3Low11 Ų1169.2 Ų69.27%0.07135%0.347CS..SBendtrans-77.925.5-176.734.7-37.9000112F47 Q49 Y60F47-P67 HydrophobicContact CD1-CB 4.44Å; F47-P67 HydrophobicContact CE1-CG 4.33Å; Q49-P67 VanDerWaalsContact OE1-CB 3.23Å; Y60-P67 HydrophobicContact CD2-CG 3.53Å; Y60-P67 HydrophobicContact CE1-CG 4.3Å; Y60-P67 HydrophobicContact CE2-CG 3.24Å; Y60-P67 HydrophobicContact CG-CG 4.2Å
68F68.5Low65.9Low29 Ų2973.7 Ų73.713%0.12737%0.369CS..  trans-145.9151.1-178.463.7-97.1000109.2I45 Y60 L66I45-F68 HydrophobicContact CB-CB 4.07Å; I45-F68 HydrophobicContact CD1-CB 4.45Å; I45-F68 HydrophobicContact CG1-CB 4.01Å; I45-F68 HydrophobicContact CG2-CB 3.52Å; Y60-F68 HydrophobicContact CE1-CE1 4.36Å; Y60-F68 WeakPolarHBondContact OH-CD1 3.38Å; Y60-F68 WeakPolarHBondContact OH-CE1 3.09Å; L66-F68 HydrophobicContact CB-CD1 4.01Å; L66-F68 HydrophobicContact CB-CE1 3.73Å; L66-F68 HydrophobicContact CB-CE2 4.24Å; L66-F68 HydrophobicContact CB-CG 4.41Å; L66-F68 HydrophobicContact CB-CZ 3.86Å; L66-F68 HydrophobicContact CD1-CE1 4.29Å; L66-F68 HydrophobicContact CD1-CE2 4.03Å; L66-F68 HydrophobicContact CD1-CZ 3.64Å; L66-F68 HydrophobicContact CD2-CE1 3.67Å; L66-F68 HydrophobicContact CD2-CZ 3.78Å; L66-F68 HydrophobicContact CG-CE1 4.08Å; L66-F68 HydrophobicContact CG-CZ 3.95Å; L66-F68 PolarHBondContact O-N 2.79Å
69E69.8Low65.8Low56 Ų5670 Ų7026%0.26236%0.356SS..  trans-118.3173.1172.6-60.3-171-179.900108.1V44 K102V44-E69 CarbonylContact C-O 3.45Å; V44-E69 CarbonylContact O-C 3.22Å; E69-K102 WeakPolarHBondContact OE2-CE 3.16Å; E69-K102 IonicContact OE2-NZ 2.74Å; E69-K102 PolarHBondContact OE2-NZ 3.17Å
70N72.5Confident65.6Low48 Ų4868.4 Ų68.426%0.25734%0.341SS..  trans-101.9159.1168.1-64.7-48.3000107.8W8 R43W8-N70 HydrophobicContact CD2-CB 4.17Å; W8-N70 VanDerWaalsContact CE2-O 3.24Å; W8-N70 HydrophobicContact CE3-CB 4.45Å; W8-N70 HydrophobicContact CH2-CB 3.78Å; W8-N70 HydrophobicContact CZ2-CB 3.44Å; W8-N70 VanDerWaalsContact CZ2-CB 3.44Å; W8-N70 WeakPolarHBondContact CZ2-O 3.48Å; W8-N70 HydrophobicContact CZ3-CB 4.28Å; W8-N70 PolarHBondContact NE1-O 3.18Å; R43-N70 WeakPolarHBondContact CD-OD1 3.22Å; R43-N70 WeakPolarHBondContact CG-OD1 3.35Å; R43-N70 PolarHBondContact NE-OD1 2.94Å
71L75.6Confident65.7Low3 Ų363.7 Ų63.72%0.01633%0.325CS..  trans-127.1150.1166-172.376.1000106.6I3 D5 L42 V44 I73 L105 L109I3-L71 HydrophobicContact CG2-CD1 3.69Å; I3-L71 HydrophobicContact CG2-CD2 4.23Å; I3-L71 HydrophobicContact CG2-CG 4.19Å; D5-L71 HydrophobicContact CB-CD1 3.79Å; L42-L71 CarbonylContact C-O 3.52Å; L42-L71 CarbonylContact O-C 3.42Å; V44-L71 HydrophobicContact CB-CB 3.57Å; V44-L71 HydrophobicContact CB-CD2 4.07Å; V44-L71 HydrophobicContact CB-CG 4.49Å; V44-L71 HydrophobicContact CG2-CB 3.73Å; V44-L71 HydrophobicContact CG2-CD2 3.54Å; V44-L71 HydrophobicContact CG2-CG 4.31Å; L71-I73 HydrophobicContact CD2-CD1 4.32Å; L71-I73 HydrophobicContact CD2-CG1 4.18Å; L71-L105 HydrophobicContact CD1-CD1 3.8Å; L71-L105 HydrophobicContact CD2-CD1 3.6Å; L71-L105 HydrophobicContact CG-CD1 4.34Å; L71-L109 HydrophobicContact CD2-CD1 4.08Å
72L76.2Confident65.7Low21 Ų2161 Ų6111%0.1132%0.316CS..EExtended strand (participates in β ladder)trans-115.9137.4169.8-56.8171.6000108.4I4 W8 F26 F41I4-L72 HydrophobicContact CB-CB 4.08Å; I4-L72 HydrophobicContact CD1-CB 4.28Å; I4-L72 HydrophobicContact CG1-CB 4.48Å; I4-L72 PolarHBondContact N-O 2.83Å; I4-L72 PolarHBondContact O-N 3.23Å; W8-L72 HydrophobicContact CH2-CD1 3.85Å; W8-L72 HydrophobicContact CH2-CD2 4.23Å; W8-L72 HydrophobicContact CH2-CG 3.82Å; W8-L72 HydrophobicContact CZ2-CD1 4.4Å; W8-L72 HydrophobicContact CZ2-CG 4.08Å; F26-L72 HydrophobicContact CE1-CD1 4.34Å; F26-L72 HydrophobicContact CZ-CD1 4.33Å; F41-L72 HydrophobicContact CD1-CD2 3.09Å; F41-L72 HydrophobicContact CE1-CD2 3.28Å; F41-L72 HydrophobicContact CG-CD2 4.09Å; F41-L72 HydrophobicContact CZ-CD2 4.39Å
73I75.8Confident65.8Low7 Ų762.1 Ų62.14%0.03631%0.313CS..EExtended strand (participates in β ladder)trans-119.5132.5174-59.6179.3000107.3M1 I2 H40 L42 L71 L109M1-I73 HydrophobicContact CG-CG2 3.9Å; M1-I73 HydrophobicContact SD-CG2 3.96Å; I2-I73 CarbonylContact O-C 3.42Å; I2-I73 WeakPolarHBondContact O-CA 3.23Å; H40-I73 CarbonylContact C-O 3.57Å; H40-I73 VanDerWaalsContact C-O 3.28Å; H40-I73 WeakPolarHBondContact CA-O 3.33Å; H40-I73 PolarHBondContact N-O 2.96Å; H40-I73 CarbonylContact O-C 3.28Å; H40-I73 PolarHBondContact O-N 3.04Å; L42-I73 HydrophobicContact CB-CD1 3.76Å; L42-I73 HydrophobicContact CB-CG1 4.09Å; L42-I73 HydrophobicContact CD2-CD1 3.35Å; L42-I73 HydrophobicContact CD2-CG1 4.45Å; L42-I73 HydrophobicContact CG-CD1 4.17Å; L71-I73 HydrophobicContact CD2-CD1 4.32Å; L71-I73 HydrophobicContact CD2-CG1 4.18Å; I73-L109 HydrophobicContact CD1-CD1 3.64Å; I73-L109 HydrophobicContact CD1-CD2 3.36Å; I73-L109 HydrophobicContact CD1-CG 4.04Å; I73-L109 HydrophobicContact CG1-CD1 4.24Å
74A75.1Confident66.3Low0 Ų064.9 Ų64.90%032%0.322CS..EExtended strand (participates in β ladder)trans-127.4152.2175.600000110I2 M37 L39I2-A74 HydrophobicContact CB-CB 4.08Å; I2-A74 PolarHBondContact N-O 3.43Å; I2-A74 PolarHBondContact O-N 3.03Å; M37-A74 HydrophobicContact CE-CB 3.42Å; M37-A74 VanDerWaalsContact CE-CB 3.42Å; L39-A74 HydrophobicContact CD2-CB 3.31Å; L39-A74 HydrophobicContact CG-CB 4.38Å
75C72.1Confident66.9Low7 Ų757.3 Ų57.35%0.04729%0.293CS..EExtended strand (participates in β ladder)trans-132.7158.1171.5790000108.9M37 K38 S79 I81M37-C75 CarbonylContact C-O 3.16Å; M37-C75 WeakPolarHBondContact CA-O 3.35Å; K38-C75 PolarHBondContact N-O 2.92Å; K38-C75 PolarHBondContact O-N 3.43Å; K38-C75 PolarHBondContact O-SG 3.38Å; C75-S79 VanDerWaalsContact CB-OG 3.22Å; C75-S79 WeakPolarHBondContact CB-OG 3.29Å; C75-I81 HydrophobicContact CB-CD1 3.56Å; C75-I81 HydrophobicContact CB-CG1 3.65Å; C75-I81 WeakPolarHBondContact SG-CD1 2.88Å; C75-I81 VanDerWaalsContact SG-CG1 3.57Å
76A68.2Low67.5Low44 Ų4453.8 Ų53.836%0.36428%0.282SS..EExtended strand (participates in β ladder)trans-67149.3165.700000108.5N78 S79A76-N78 PolarHBondContact O-N 3.29Å; A76-S79 PolarHBondContact N-OG 2.74Å; A76-S79 PolarHBondContact O-N 3.5Å; A76-S79 PolarHBondContact O-OG 3.31Å
77Q63.5Low68Low108 Ų10858.8 Ų58.851%0.50530%0.301SS..THydrogen-bonded Turntrans-57.1-36.4177.7-71.6-174.46.900112.2L35 A36 K38 S79L35-Q77 VanDerWaalsContact O-CD 3.26Å; L35-Q77 PolarHBondContact O-NE2 2.94Å; L35-Q77 PolarHBondContact O-OE1 2.94Å; A36-Q77 PolarHBondContact O-N 2.72Å; K38-Q77 HydrophobicContact CB-CG 4.11Å; Q77-S79 VanDerWaalsContact C-N 3.31Å
78N60.9Low68.4Low159 Ų15966.9 Ų66.985%0.8534%0.335SS*.THydrogen-bonded Turntrans-86-0.8178.8-59.7-17.6000113.5A76A76-N78 PolarHBondContact O-N 3.29Å
79S62.1Low68.7Low37 Ų3769.2 Ų69.226%0.25935%0.345SS..SBendtrans-84.9125.4174.760.60000109.5C75 A76 Q77 I81C75-S79 VanDerWaalsContact CB-OG 3.22Å; C75-S79 WeakPolarHBondContact CB-OG 3.29Å; A76-S79 PolarHBondContact N-OG 2.74Å; A76-S79 PolarHBondContact O-N 3.5Å; A76-S79 PolarHBondContact O-OG 3.31Å; Q77-S79 VanDerWaalsContact C-N 3.31Å; S79-I81 VanDerWaalsContact C-N 3.35Å; S79-I81 PolarHBondContact O-N 2.8Å
80D61Low68.9Low80 Ų8070.5 Ų70.543%0.42836%0.356SS..  trans-71.886.1-179.5-92-20.6000110.5G82 R114D80-G82 PolarHBondContact O-N 3.41Å; D80-R114 VanDerWaalsContact CA-NH2 3.34Å; D80-R114 HydrophobicContact CB-CB 4.44Å; D80-R114 VanDerWaalsContact O-CB 3.26Å; D80-R114 WeakPolarHBondContact O-CB 3.46Å; D80-R114 IonicContact OD1-CZ 3.68Å; D80-R114 IonicContact OD1-NH1 3.1Å; D80-R114 PolarHBondContact OD1-NH1 3.27Å; D80-R114 IonicContact OD1-NH2 2.88Å; D80-R114 PolarHBondContact OD1-NH2 3.1Å; D80-R114 IonicContact OD2-CZ 3.22Å; D80-R114 IonicContact OD2-NH1 2.91Å; D80-R114 PolarHBondContact OD2-NH1 3.05Å
81I61.9Low69Low30 Ų3068.9 Ų68.915%0.15435%0.348CS..BIsolated β-bridgetrans-64.1123.9162.5-58.2179.8000106.6C75 S79 Y83 V85 Y112 R114C75-I81 HydrophobicContact CB-CD1 3.56Å; C75-I81 HydrophobicContact CB-CG1 3.65Å; C75-I81 WeakPolarHBondContact SG-CD1 2.88Å; C75-I81 VanDerWaalsContact SG-CG1 3.57Å; S79-I81 VanDerWaalsContact C-N 3.35Å; S79-I81 PolarHBondContact O-N 2.8Å; I81-Y83 WeakPolarHBondContact CG2-O 3.09Å; I81-V85 HydrophobicContact CD1-CG2 4.4Å; I81-V85 HydrophobicContact CG2-CG2 3.81Å; I81-Y112 WeakPolarHBondContact CG2-O 3.14Å; I81-R114 PolarHBondContact O-NE 3.1Å; I81-R114 VanDerWaalsContact O-NE 3.15Å; I81-R114 PolarHBondContact O-NH2 3.49Å
82G60.6Low68.9Low23 Ų2373.4 Ų73.424%0.23737%0.371CS..  trans-71.8-31.7-174.200000114.5D80 Y112 R114D80-G82 PolarHBondContact O-N 3.41Å; G82-Y112 PolarHBondContact N-O 3.45Å; G82-Y112 VanDerWaalsContact N-O 3.09Å; G82-R114 VanDerWaalsContact CA-NE 3.34Å
83Y62.5Low68.7Low149 Ų14973.3 Ų73.358%0.58437%0.372SS*.SBendtrans-135.4147.6-167.4-59.1-81.6000109.6I81 V85 S111 Y112I81-Y83 WeakPolarHBondContact CG2-O 3.09Å; Y83-V85 PolarHBondContact O-N 2.73Å; Y83-S111 WeakPolarHBondContact CD2-O 3.34Å; Y83-Y112 PolarHBondContact N-O 3.25Å
84E68.6Low68.5Low185 Ų18576.8 Ų76.886%0.86439%0.393SS*.  trans-60.1102.5174.1-165.5177.6-17300108.6P86E84-P86 VanDerWaalsContact O-CD 3.29Å; E84-P86 WeakPolarHBondContact O-CD 3.46Å; E84-P86 VanDerWaalsContact O-N 3.12Å
85V68.2Low68.1Low11 Ų1179.3 Ų79.37%0.06741%0.41CS..  trans-61.1117.9177.41750000106.9H40 L42 I81 Y83 K87 Y112H40-V85 HydrophobicContact CB-CB 4.28Å; H40-V85 HydrophobicContact CB-CG1 4.25Å; L42-V85 HydrophobicContact CB-CG1 4.24Å; L42-V85 HydrophobicContact CD1-CG1 3.99Å; I81-V85 HydrophobicContact CD1-CG2 4.4Å; I81-V85 HydrophobicContact CG2-CG2 3.81Å; Y83-V85 PolarHBondContact O-N 2.73Å; V85-K87 PolarHBondContact O-N 3.03Å; V85-Y112 HydrophobicContact CG2-CG 4.21Å
86P71.3Confident67.8Low44 Ų4481.8 Ų81.829%0.28643%0.426SS..  trans-61.6130.1-176.722.2-31.9000109.7L42 E84 K88 K89 Y112L42-P86 HydrophobicContact CD1-CG 3.98Å; L42-P86 WeakPolarHBondContact CD1-O 2.99Å; E84-P86 VanDerWaalsContact O-CD 3.29Å; E84-P86 WeakPolarHBondContact O-CD 3.46Å; E84-P86 VanDerWaalsContact O-N 3.12Å; P86-K88 PolarHBondContact O-N 2.7Å; P86-K89 HydrophobicContact CB-CB 4.45Å; P86-K89 HydrophobicContact CG-CB 3.86Å; P86-K89 HydrophobicContact CG-CD 3.97Å; P86-K89 HydrophobicContact CG-CG 4.41Å; P86-Y112 HydrophobicContact CG-CE1 4.3Å
87K70.2Confident67.6Low183 Ų18384.2 Ų84.280%0.79645%0.447SS*.SBendtrans-56.8-24.5179-67.1-179.2-179.8174.50113F41 V85F41-K87 VanDerWaalsContact O-O 3.09Å; V85-K87 PolarHBondContact O-N 3.03Å
88K72.1Confident67.6Low180 Ų18080.2 Ų80.278%0.78343%0.428SS*.EExtended strand (participates in β ladder)trans-141.5121.1176.6-64.6-179-177.7175.30108.2P86P86-K88 PolarHBondContact O-N 2.7Å
89K74.3Confident67.7Low78 Ų7877.3 Ų77.334%0.33942%0.42SS..EExtended strand (participates in β ladder)trans-142.1115.9172.2-172.5174.4-178.4152.70111.3L42 R43 P86 Y112L42-K89 HydrophobicContact CD1-CB 3.59Å; L42-K89 HydrophobicContact CG-CB 4.47Å; R43-K89 CarbonylContact C-O 3.51Å; R43-K89 CarbonylContact O-C 3.54Å; P86-K89 HydrophobicContact CB-CB 4.45Å; P86-K89 HydrophobicContact CG-CB 3.86Å; P86-K89 HydrophobicContact CG-CD 3.97Å; P86-K89 HydrophobicContact CG-CG 4.41Å; K89-Y112 WeakPolarHBondContact CD-OH 3.21Å; K89-Y112 WeakPolarHBondContact CE-OH 3.3Å; K89-Y112 PolarHBondContact NZ-OH 3.28Å
90V75Confident67.6Low83 Ų8379.6 Ų79.650%0.50344%0.437SS..EExtended strand (participates in β ladder)trans-77.9124.5174.7178.10000108.5I45 F47 I92I45-V90 HydrophobicContact CB-CB 4.42Å; I45-V90 HydrophobicContact CB-CG1 3.86Å; I45-V90 HydrophobicContact CD1-CB 4.31Å; I45-V90 HydrophobicContact CD1-CG1 4.01Å; I45-V90 HydrophobicContact CD1-CG2 3.63Å; I45-V90 HydrophobicContact CG1-CG1 4.3Å; I45-V90 HydrophobicContact CG1-CG2 4.18Å; I45-V90 HydrophobicContact CG2-CG1 4.15Å; F47-V90 HydrophobicContact CE2-CG1 4.21Å; V90-I92 HydrophobicContact CG1-CD1 4.28Å; V90-I92 HydrophobicContact CG1-CG1 3.89Å
91I73.8Confident67.9Low15 Ų1580 Ų808%0.07743%0.432CS..  trans-104.3149.9165.5-58.9175.1000106.2V44 I45 I108V44-I91 HydrophobicContact CB-CD1 4.33Å; V44-I91 HydrophobicContact CG1-CB 3.94Å; V44-I91 HydrophobicContact CG1-CD1 3.65Å; V44-I91 HydrophobicContact CG1-CG1 4.04Å; V44-I91 HydrophobicContact CG2-CD1 3.81Å; I45-I91 CarbonylContact C-O 3.52Å; I45-I91 VanDerWaalsContact C-O 3.26Å; I45-I91 CarbonylContact O-C 3.29Å; I45-I91 WeakPolarHBondContact O-CA 3.46Å; I45-I91 WeakPolarHBondContact O-CB 3.4Å; I45-I91 PolarHBondContact O-N 3.06Å; I91-I108 HydrophobicContact CD1-CB 4.41Å; I91-I108 HydrophobicContact CD1-CD1 4.19Å; I91-I108 HydrophobicContact CD1-CG2 3.55Å; I91-I108 HydrophobicContact CG1-CG2 4.38Å; I91-I108 HydrophobicContact CG2-CD1 3.85Å
92I73.8Confident68.3Low98 Ų9880.2 Ų80.250%0.50343%0.432SS..  trans-134.1130.7179.3-53.2-167.8000105.9F47 I50 V90F47-I92 HydrophobicContact CB-CG2 3.98Å; F47-I92 HydrophobicContact CD2-CB 4.18Å; F47-I92 HydrophobicContact CD2-CD1 4.11Å; F47-I92 HydrophobicContact CD2-CG1 3.73Å; F47-I92 HydrophobicContact CD2-CG2 3.94Å; F47-I92 HydrophobicContact CE2-CD1 4.14Å; F47-I92 HydrophobicContact CE2-CG1 4.1Å; F47-I92 HydrophobicContact CG-CG2 4.27Å; I50-I92 HydrophobicContact CB-CG2 4.29Å; I50-I92 HydrophobicContact CD1-CD1 4.39Å; I50-I92 HydrophobicContact CD1-CG2 3.26Å; I50-I92 HydrophobicContact CG1-CG2 3.62Å; V90-I92 HydrophobicContact CG1-CD1 4.28Å; V90-I92 HydrophobicContact CG1-CG1 3.89Å
93S71.9Confident68.9Low18 Ų1881.3 Ų81.313%0.12644%0.435CS..  trans-125.6163.717755.20000110.7V46 F47V46-S93 WeakPolarHBondContact CG1-OG 3.34Å; F47-S93 CarbonylContact O-C 3.59Å; F47-S93 VanDerWaalsContact O-C 3.29Å; F47-S93 PolarHBondContact O-N 3.33Å; F47-S93 PolarHBondContact O-OG 2.91Å
94V71.2Confident69.6Low80 Ų8077.1 Ų77.149%0.48543%0.426SS..PPolyproline II helixtrans-90.9139.5166.2177.80000106.9R52 C96R52-V94 HydrophobicContact CG-CG1 4.34Å; V94-C96 PolarHBondContact O-N 2.85Å
95P67Low70Confident54 Ų5469 Ų6935%0.35139%0.388SS..PPolyproline II helixtrans-53.9134.9177.411.2-21.4000111.8E48 I50 V57E48-P95 WeakPolarHBondContact O-CB 2.98Å; E48-P95 VanDerWaalsContact O-CG 3.28Å; E48-P95 WeakPolarHBondContact O-CG 3.44Å; I50-P95 WeakPolarHBondContact O-CD 2.89Å; V57-P95 HydrophobicContact CG2-CG 4.35Å
96C65.9Low70.3Confident58 Ų5869.6 Ų69.639%0.39239%0.391SS..PPolyproline II helixtrans-71.5148.6168.1-169.40000109.5V94 I98 R101V94-C96 PolarHBondContact O-N 2.85Å; C96-I98 PolarHBondContact O-N 2.98Å; C96-I98 VanDerWaalsContact O-N 3.17Å; C96-R101 HydrophobicContact CB-CB 4.33Å
97A63.9Low70.6Confident96 Ų9673.4 Ų73.479%0.79341%0.409SS*.SBendtrans-58.8-24.4170.300000112
98I64.1Low70.9Confident23 Ų2367.4 Ų67.412%0.11839%0.385CS..SBendtrans-88114.4173.4-57.9169.9000108.2C96 R101 F141C96-I98 PolarHBondContact O-N 2.98Å; C96-I98 VanDerWaalsContact O-N 3.17Å; I98-R101 HydrophobicContact CB-CB 4.29Å; I98-R101 HydrophobicContact CG2-CB 4.2Å; I98-R101 PolarHBondContact O-N 2.74Å; I98-F141 HydrophobicContact CG2-CD1 4.17Å; I98-F141 HydrophobicContact CG2-CE1 3.53Å; I98-F141 HydrophobicContact CG2-CZ 4.24Å
99S61.6Low71.2Confident98 Ų9858.8 Ų58.869%0.68535%0.348SS*.THydrogen-bonded Turntrans-54.5138.2-177.663.50000112.4R101S99-R101 PolarHBondContact O-N 2.66Å
100S61Low71.2Confident86 Ų8658.2 Ų58.260%0.60135%0.353SS*.THydrogen-bonded Turntrans61.121.3174.8-38.90000114.9E48E48-S100 VanDerWaalsContact OE1-CA 3.3Å; E48-S100 WeakPolarHBondContact OE1-CA 3.47Å
101R66.4Low71.3Confident87 Ų8757.3 Ų57.333%0.32835%0.351SS..  trans-96.9108.4175.7-170.4175.6-179.5178.21.8109.4E48 C96 I98 S99 F141E48-R101 PolarHBondContact OE1-N 3.43Å; C96-R101 HydrophobicContact CB-CB 4.33Å; I98-R101 HydrophobicContact CB-CB 4.29Å; I98-R101 HydrophobicContact CG2-CB 4.2Å; I98-R101 PolarHBondContact O-N 2.74Å; S99-R101 PolarHBondContact O-N 2.66Å; R101-F141 HydrophobicContact CB-CE2 4.4Å; R101-F141 HydrophobicContact CB-CZ 4.15Å; R101-F141 HydrophobicContact CG-CD2 4.48Å; R101-F141 HydrophobicContact CG-CE2 4.02Å; R101-F141 HydrophobicContact CG-CZ 4.22Å
102K71.2Confident71.3Confident36 Ų3657.3 Ų57.316%0.15735%0.35CS..PPolyproline II helixtrans-64.6147.6168-65.1-179179.5172.20110.4D5 V46 E69D5-K102 IonicContact OD1-NZ 2.71Å; D5-K102 PolarHBondContact OD1-NZ 2.62Å; D5-K102 WeakPolarHBondContact OD2-CD 3.4Å; D5-K102 WeakPolarHBondContact OD2-CE 3.02Å; D5-K102 IonicContact OD2-NZ 2.92Å; D5-K102 PolarHBondContact OD2-NZ 3.38Å; V46-K102 HydrophobicContact CG1-CG 4.33Å; V46-K102 HydrophobicContact CG2-CD 4.21Å; V46-K102 HydrophobicContact CG2-CG 4.44Å; E69-K102 WeakPolarHBondContact OE2-CE 3.16Å; E69-K102 IonicContact OE2-NZ 2.74Å; E69-K102 PolarHBondContact OE2-NZ 3.17Å
103P73.4Confident71.2Confident45 Ų4553.8 Ų53.829%0.29233%0.332SS..PPolyproline II helixtrans-61.3150.6169.428-34.5000110.1L105P103-L105 PolarHBondContact O-N 3.25Å; P103-L105 VanDerWaalsContact O-N 3.07Å
104P76.2Confident70.9Confident61 Ų6159.3 Ų59.340%0.39635%0.35SS..PPolyproline II helixtrans-52118.1170.6-25.334.5000110.4N106 L128P104-N106 VanDerWaalsContact C-N 3.33Å; P104-L128 HydrophobicContact CB-CD1 4.45Å; P104-L128 HydrophobicContact CB-CD2 3.93Å; P104-L128 HydrophobicContact CG-CD2 4.18Å
105L77.4Confident70.8Confident14 Ų1459.8 Ų59.87%0.07335%0.347CS..SBendtrans-82.5-18.3-177.1-63.3174000111.8V44 L71 P103 D107 I108 L109V44-L105 HydrophobicContact CG1-CD2 4.49Å; L71-L105 HydrophobicContact CD1-CD1 3.8Å; L71-L105 HydrophobicContact CD2-CD1 3.6Å; L71-L105 HydrophobicContact CG-CD1 4.34Å; P103-L105 PolarHBondContact O-N 3.25Å; P103-L105 VanDerWaalsContact O-N 3.07Å; L105-D107 VanDerWaalsContact C-N 3.27Å; L105-D107 PolarHBondContact O-N 3.41Å; L105-I108 PolarHBondContact O-N 3.43Å; L105-I108 VanDerWaalsContact O-N 3.1Å; L105-L109 HydrophobicContact CB-CD1 3.95Å; L105-L109 HydrophobicContact CB-CG 4.18Å; L105-L109 WeakPolarHBondContact O-CB 3.4Å; L105-L109 WeakPolarHBondContact O-CG 3.49Å; L105-L109 PolarHBondContact O-N 3.03Å
106N75.4Confident70.9Confident24 Ų2463.7 Ų63.713%0.12837%0.372CS..Hα-helixtrans-49.4-46.6-178.3-824.5000112.4P104 I108 L109 S110 T131P104-N106 VanDerWaalsContact C-N 3.33Å; N106-I108 PolarHBondContact O-N 2.74Å; N106-L109 PolarHBondContact O-N 2.83Å; N106-S110 WeakPolarHBondContact O-CA 3.11Å; N106-S110 WeakPolarHBondContact O-CB 3.34Å; N106-S110 PolarHBondContact O-N 2.8Å; N106-T131 PolarHBondContact ND2-OG1 3.2Å
107D76.7Confident71Confident125 Ų12562.4 Ų62.467%0.66836%0.363SS*.Hα-helixtrans-65.5-42.7-177.2-61.4-16.7000111.5L105 L109 S110L105-D107 VanDerWaalsContact C-N 3.27Å; L105-D107 PolarHBondContact O-N 3.41Å; D107-L109 VanDerWaalsContact C-N 3.35Å; D107-S110 PolarHBondContact O-OG 2.94Å
108I77.1Confident71.6Confident56 Ų5668.3 Ų68.329%0.28737%0.365SS..Hα-helixtrans-70.3-34.7178.8-56.6169000111.4I91 L105 N106 S111 Y112I91-I108 HydrophobicContact CD1-CB 4.41Å; I91-I108 HydrophobicContact CD1-CD1 4.19Å; I91-I108 HydrophobicContact CD1-CG2 3.55Å; I91-I108 HydrophobicContact CG1-CG2 4.38Å; I91-I108 HydrophobicContact CG2-CD1 3.85Å; L105-I108 PolarHBondContact O-N 3.43Å; L105-I108 VanDerWaalsContact O-N 3.1Å; N106-I108 PolarHBondContact O-N 2.74Å; I108-S111 PolarHBondContact O-OG 3.06Å; I108-S111 VanDerWaalsContact O-OG 3.1Å; I108-Y112 WeakPolarHBondContact O-CE2 3.4Å
109L77.5Confident72.5Confident0 Ų067.6 Ų67.60%036%0.362CS..Hα-helixtrans-84.4-22.4-178.5-60.5-174.8000112.5M1 I3 L42 L71 I73 L105 N106 D107 S111 Y112M1-L109 HydrophobicContact CE-CB 3.76Å; M1-L109 HydrophobicContact CE-CD1 4.13Å; M1-L109 HydrophobicContact SD-CB 4.02Å; M1-L109 HydrophobicContact SD-CD1 4.4Å; I3-L109 HydrophobicContact CD1-CD1 3.55Å; I3-L109 HydrophobicContact CG1-CD1 3.73Å; L42-L109 HydrophobicContact CD2-CD2 3.67Å; L71-L109 HydrophobicContact CD2-CD1 4.08Å; I73-L109 HydrophobicContact CD1-CD1 3.64Å; I73-L109 HydrophobicContact CD1-CD2 3.36Å; I73-L109 HydrophobicContact CD1-CG 4.04Å; I73-L109 HydrophobicContact CG1-CD1 4.24Å; L105-L109 HydrophobicContact CB-CD1 3.95Å; L105-L109 HydrophobicContact CB-CG 4.18Å; L105-L109 WeakPolarHBondContact O-CB 3.4Å; L105-L109 WeakPolarHBondContact O-CG 3.49Å; L105-L109 PolarHBondContact O-N 3.03Å; N106-L109 PolarHBondContact O-N 2.83Å; D107-L109 VanDerWaalsContact C-N 3.35Å; L109-S111 PolarHBondContact O-N 3.33Å; L109-Y112 HydrophobicContact CB-CD2 4.4Å; L109-Y112 HydrophobicContact CD2-CD2 4.01Å; L109-Y112 HydrophobicContact CD2-CE2 3.69Å; L109-Y112 WeakPolarHBondContact O-CD2 3.28Å; L109-Y112 PolarHBondContact O-N 2.81Å
110S75Confident73.6Confident65 Ų6564.8 Ų64.846%0.45534%0.339SS..Hα-helixtrans-58.7-31.9177.7720000111.7N106 D107 Y112 L113N106-S110 WeakPolarHBondContact O-CA 3.11Å; N106-S110 WeakPolarHBondContact O-CB 3.34Å; N106-S110 PolarHBondContact O-N 2.8Å; D107-S110 PolarHBondContact O-OG 2.94Å; S110-Y112 PolarHBondContact O-N 3.48Å; S110-Y112 VanDerWaalsContact O-N 3.13Å; S110-L113 PolarHBondContact O-N 3.28Å
111S76.6Confident74.7Confident64 Ų6461.9 Ų61.945%0.44832%0.316SS..THydrogen-bonded Turntrans-64.4-15.7176.373.40000113.8Y83 I108 L109Y83-S111 WeakPolarHBondContact CD2-O 3.34Å; I108-S111 PolarHBondContact O-OG 3.06Å; I108-S111 VanDerWaalsContact O-OG 3.1Å; L109-S111 PolarHBondContact O-N 3.33Å
112Y74.8Confident75.6Confident15 Ų1558.7 Ų58.76%0.05931%0.305CS..THydrogen-bonded Turntrans-93.2-10.3174.7-49.6-58.4000113.1L42 I81 G82 Y83 V85 P86 K89 I108 L109 S110L42-Y112 HydrophobicContact CD2-CE2 4.21Å; I81-Y112 WeakPolarHBondContact CG2-O 3.14Å; G82-Y112 PolarHBondContact N-O 3.45Å; G82-Y112 VanDerWaalsContact N-O 3.09Å; Y83-Y112 PolarHBondContact N-O 3.25Å; V85-Y112 HydrophobicContact CG2-CG 4.21Å; P86-Y112 HydrophobicContact CG-CE1 4.3Å; K89-Y112 WeakPolarHBondContact CD-OH 3.21Å; K89-Y112 WeakPolarHBondContact CE-OH 3.3Å; K89-Y112 PolarHBondContact NZ-OH 3.28Å; I108-Y112 WeakPolarHBondContact O-CE2 3.4Å; L109-Y112 HydrophobicContact CB-CD2 4.4Å; L109-Y112 HydrophobicContact CD2-CD2 4.01Å; L109-Y112 HydrophobicContact CD2-CE2 3.69Å; L109-Y112 WeakPolarHBondContact O-CD2 3.28Å; L109-Y112 PolarHBondContact O-N 2.81Å; S110-Y112 PolarHBondContact O-N 3.48Å; S110-Y112 VanDerWaalsContact O-N 3.13Å
113L71.2Confident76Confident25 Ų2557.9 Ų57.913%0.13130%0.302CS..BIsolated β-bridgetrans-92136.9-177.8-57.1178.7000109.4M1 S110 H115 C117M1-L113 HydrophobicContact CB-CD1 4.13Å; M1-L113 HydrophobicContact CB-CD2 3.9Å; M1-L113 HydrophobicContact CE-CD1 3.92Å; M1-L113 HydrophobicContact CG-CD2 4.17Å; M1-L113 HydrophobicContact SD-CD1 4Å; M1-L113 HydrophobicContact SD-CD2 3.79Å; M1-L113 HydrophobicContact SD-CG 4.13Å; S110-L113 PolarHBondContact O-N 3.28Å; L113-H115 VanDerWaalsContact C-N 3.27Å; L113-C117 HydrophobicContact CD1-CB 4.19Å
114R66.7Low76.4Confident133 Ų13355.8 Ų55.850%0.50229%0.288SS..SBendtrans-72.1-28.3-179.7-139.5174.8-62.2165.15.5111.7D80 I81 G82D80-R114 VanDerWaalsContact CA-NH2 3.34Å; D80-R114 HydrophobicContact CB-CB 4.44Å; D80-R114 VanDerWaalsContact O-CB 3.26Å; D80-R114 WeakPolarHBondContact O-CB 3.46Å; D80-R114 IonicContact OD1-CZ 3.68Å; D80-R114 IonicContact OD1-NH1 3.1Å; D80-R114 PolarHBondContact OD1-NH1 3.27Å; D80-R114 IonicContact OD1-NH2 2.88Å; D80-R114 PolarHBondContact OD1-NH2 3.1Å; D80-R114 IonicContact OD2-CZ 3.22Å; D80-R114 IonicContact OD2-NH1 2.91Å; D80-R114 PolarHBondContact OD2-NH1 3.05Å; I81-R114 PolarHBondContact O-NE 3.1Å; I81-R114 VanDerWaalsContact O-NE 3.15Å; I81-R114 PolarHBondContact O-NH2 3.49Å; G82-R114 VanDerWaalsContact CA-NE 3.34Å
115H69.1Low76.5Confident91 Ų9155.7 Ų55.742%0.42128%0.28SS..SBendtrans-145.7159.2178.451.384000109.3L113 C117L113-H115 VanDerWaalsContact C-N 3.27Å; H115-C117 PolarHBondContact CE1-SG 2.82Å; H115-C117 PolarHBondContact ND1-SG 3.38Å; H115-C117 PolarHBondContact O-N 3.03Å; H115-C117 PolarHBondContact O-SG 3.24Å
116P67.6Low76.6Confident136 Ų13655.7 Ų55.788%0.88328%0.283SS*.  trans-52.8116.5169.6-20.831.3000108.7
117C68.9Low77Confident30 Ų3058.7 Ų58.720%0.20330%0.299CS..  trans-111.7144.9176.8-66.30000108.3L113 H115 T119L113-C117 HydrophobicContact CD1-CB 4.19Å; H115-C117 PolarHBondContact CE1-SG 2.82Å; H115-C117 PolarHBondContact ND1-SG 3.38Å; H115-C117 PolarHBondContact O-N 3.03Å; H115-C117 PolarHBondContact O-SG 3.24Å; C117-T119 PolarHBondContact O-N 3.28Å
118R76.8Confident77.2Confident221 Ų22154.5 Ų54.583%0.83428%0.276SS*.  trans-57.1131.4161.5-67.4-175.8-176.7176.61.5108.5M1M1-R118 PolarHBondContact N-O 3.39Å
119T82.5Confident77.5Confident8 Ų856.7 Ų56.75%0.04929%0.294CS..EExtended strand (participates in β ladder)trans-101.3138.9178.9-63.40000108.9M1 I3 C117 N130 T131 T132M1-T119 HydrophobicContact CE-CG2 3.96Å; M1-T119 CarbonylContact O-C 3.59Å; M1-T119 VanDerWaalsContact O-CA 3.29Å; M1-T119 WeakPolarHBondContact O-CA 3.39Å; I3-T119 HydrophobicContact CD1-CG2 3.57Å; I3-T119 HydrophobicContact CG1-CG2 3.84Å; C117-T119 PolarHBondContact O-N 3.28Å; T119-N130 PolarHBondContact N-O 2.93Å; T119-N130 VanDerWaalsContact N-O 3.12Å; T119-T131 HydrophobicContact CG2-CG2 4.11Å; T119-T131 CarbonylContact O-C 3.46Å; T119-T131 VanDerWaalsContact O-CA 3.23Å; T119-T131 WeakPolarHBondContact O-CA 3.41Å; T119-T132 PolarHBondContact O-N 3.36Å
120L84.4Confident77.8Confident39 Ų3963.4 Ų63.420%0.20433%0.33CS..EExtended strand (participates in β ladder)trans-108.1119.8166.917364.8000107.2M1 I2 I3 L122 T132 I134M1-L120 PolarHBondContact O-N 3.48Å; I2-L120 CarbonylContact C-O 3.48Å; I2-L120 VanDerWaalsContact CA-O 3.27Å; I2-L120 WeakPolarHBondContact CA-O 3.21Å; I2-L120 HydrophobicContact CD1-CD2 4.42Å; I2-L120 HydrophobicContact CG1-CB 4.05Å; I2-L120 HydrophobicContact CG1-CD2 4.13Å; I2-L120 HydrophobicContact CG2-CB 4.45Å; I2-L120 HydrophobicContact CG2-CD2 4.22Å; I2-L120 HydrophobicContact CG2-CG 4.38Å; I3-L120 PolarHBondContact N-O 2.77Å; L120-L122 HydrophobicContact CD1-CD2 4.26Å; L120-L122 HydrophobicContact CD2-CD2 4.15Å; L120-L122 HydrophobicContact CG-CD2 4.09Å; L120-L122 HydrophobicContact CG-CG 4.45Å; L120-T132 CarbonylContact C-O 3.49Å; L120-T132 WeakPolarHBondContact CA-O 3.5Å; L120-T132 HydrophobicContact CD1-CG2 3.83Å; L120-T132 WeakPolarHBondContact CD1-O 3.14Å; L120-I134 HydrophobicContact CD1-CD1 3.7Å; L120-I134 HydrophobicContact CD1-CG1 3.9Å
121E85.1Confident78.3Confident25 Ų2561.2 Ų61.212%0.11731%0.314CS..EExtended strand (participates in β ladder)trans-105.5110.9175.9-174-173.7-179.600109.1I3 A124 T131 T132 I134I3-E121 WeakPolarHBondContact O-CA 3.22Å; E121-A124 HydrophobicContact CB-CB 4.07Å; E121-A124 VanDerWaalsContact CD-CB 3.49Å; E121-A124 HydrophobicContact CG-CB 3.73Å; E121-T131 HydrophobicContact CB-CG2 3.6Å; E121-T132 PolarHBondContact N-O 3.18Å; E121-I134 PolarHBondContact O-N 3.49Å
122L83.9Confident78.8Confident19 Ų1962.1 Ų62.110%0.09932%0.317CS..EExtended strand (participates in β ladder)trans-86.7138.3172-60.9-175.6000109.5I2 I3 I4 D5 F26 L120 A124 I134I2-L122 HydrophobicContact CG2-CD1 4.32Å; I2-L122 HydrophobicContact CG2-CG 4.37Å; I3-L122 PolarHBondContact O-N 3.14Å; I4-L122 HydrophobicContact CB-CB 4.43Å; I4-L122 HydrophobicContact CG1-CB 4.48Å; I4-L122 HydrophobicContact CG1-CD1 4.13Å; I4-L122 HydrophobicContact CG2-CB 3.95Å; I4-L122 HydrophobicContact CG2-CD1 4.37Å; D5-L122 PolarHBondContact N-O 2.68Å; F26-L122 HydrophobicContact CD2-CD1 4.14Å; F26-L122 HydrophobicContact CE2-CD1 3.87Å; L120-L122 HydrophobicContact CD1-CD2 4.26Å; L120-L122 HydrophobicContact CD2-CD2 4.15Å; L120-L122 HydrophobicContact CG-CD2 4.09Å; L120-L122 HydrophobicContact CG-CG 4.45Å; L122-A124 VanDerWaalsContact C-N 3.26Å; L122-I134 CarbonylContact C-O 3.26Å; L122-I134 HydrophobicContact CD2-CB 4.02Å; L122-I134 HydrophobicContact CD2-CD1 4.13Å; L122-I134 HydrophobicContact CD2-CG1 4.46Å; L122-I134 HydrophobicContact CD2-CG2 4.43Å
123F80.2Confident79.3Confident20 Ų2062.5 Ų62.59%0.08832%0.321CS..THydrogen-bonded Turntrans65.823.3-171-54-87.6000114.9I4 D5 P6 P7 Y22 F26 R125 I134I4-F123 HydrophobicContact CG2-CD2 3.93Å; I4-F123 HydrophobicContact CG2-CE2 3.95Å; D5-F123 WeakPolarHBondContact O-CB 3.41Å; P6-F123 VanDerWaalsContact CA-CD2 3.5Å; P6-F123 HydrophobicContact CB-CD2 3.99Å; P6-F123 HydrophobicContact CB-CE2 3.72Å; P6-F123 HydrophobicContact CB-CZ 4.05Å; P7-F123 VanDerWaalsContact CD-CD1 3.42Å; P7-F123 HydrophobicContact CG-CD1 4.38Å; P7-F123 HydrophobicContact CG-CE1 4.35Å; Y22-F123 HydrophobicContact CD1-CE1 4.2Å; Y22-F123 HydrophobicContact CG-CE1 4.24Å; F26-F123 HydrophobicContact CB-CE2 4.19Å; F26-F123 HydrophobicContact CB-CZ 3.9Å; F26-F123 AromaticContact CD2-CE2 3.79Å; F26-F123 HydrophobicContact CD2-CE2 3.79Å; F26-F123 HydrophobicContact CD2-CZ 4.33Å; F26-F123 HydrophobicContact CE2-CE2 4.37Å; F26-F123 AromaticContact CG-CE2 3.89Å; F26-F123 HydrophobicContact CG-CE2 3.89Å; F26-F123 HydrophobicContact CG-CZ 4.08Å; F123-R125 PolarHBondContact O-NH1 2.96Å; F123-I134 WeakPolarHBondContact CA-O 3.4Å; F123-I134 PolarHBondContact N-O 2.94Å
124A82.3Confident79.8Confident0 Ų065.7 Ų65.70%034%0.338CS..  trans-48.9141.2-178.700000112.9E121 L122 S133 I134 Q137 A138E121-A124 HydrophobicContact CB-CB 4.07Å; E121-A124 VanDerWaalsContact CD-CB 3.49Å; E121-A124 HydrophobicContact CG-CB 3.73Å; L122-A124 VanDerWaalsContact C-N 3.26Å; A124-S133 VanDerWaalsContact CB-CB 3.46Å; A124-I134 PolarHBondContact N-O 3.39Å; A124-I134 VanDerWaalsContact N-O 3.1Å; A124-Q137 CarbonylContact O-C 3.51Å; A124-A138 HydrophobicContact CB-CB 4.32Å; A124-A138 WeakPolarHBondContact O-CA 3.45Å; A124-A138 PolarHBondContact O-N 3.35Å
125R77.9Confident80.5Confident59 Ų5960.6 Ų60.622%0.22333%0.326CS..SBendtrans-110-7.7177.3-64.8-64.8-174-102.21113.4F123 Q137 F141F123-R125 PolarHBondContact O-NH1 2.96Å; R125-Q137 CarbonylContact C-O 3.53Å; R125-Q137 WeakPolarHBondContact CA-O 3.35Å; R125-Q137 VanDerWaalsContact NE-OE1 3.14Å; R125-F141 HydrophobicContact CB-CD2 4.44Å; R125-F141 HydrophobicContact CB-CE2 3.87Å; R125-F141 WeakPolarHBondContact O-CD2 3.1Å; R125-F141 WeakPolarHBondContact O-CE2 3.13Å
126G78.5Confident80.8Confident14 Ų1461.1 Ų61.114%0.14433%0.333CS..SBendtrans-157.1161.617600000109.6S133 A138G126-S133 PolarHBondContact O-OG 3.45Å; G126-A138 CarbonylContact C-O 3.54Å; G126-A138 WeakPolarHBondContact CA-O 3.11Å
127L83.3Confident81.1Confident87 Ų8758.7 Ų58.746%0.45531%0.309SS..  trans-83.2131.8171.8-57.4-166.9000109.5A138 Q142L127-A138 HydrophobicContact CD2-CB 4.2Å; L127-A138 WeakPolarHBondContact CD2-O 3.4Å; L127-A138 PolarHBondContact N-O 2.82Å; L127-Q142 HydrophobicContact CG-CG 4.46Å
128L82.7Confident81.1Confident37 Ų3757.8 Ų57.819%0.19430%0.304CS..  trans-114145.4173.8-65.8177.4000109.9P104 N130 T131P104-L128 HydrophobicContact CB-CD1 4.45Å; P104-L128 HydrophobicContact CB-CD2 3.93Å; P104-L128 HydrophobicContact CG-CD2 4.18Å; L128-N130 PolarHBondContact O-N 2.98Å; L128-T131 WeakPolarHBondContact O-CB 3.33Å; L128-T131 PolarHBondContact O-N 3.45Å
129P83.2Confident80.7Confident103 Ų10351.6 Ų51.667%0.66929%0.291SS*.THydrogen-bonded Turntrans-55.6139.8174.1-24.233.8000111.5T131P129-T131 PolarHBondContact O-N 2.89Å; P129-T131 VanDerWaalsContact O-N 3.12Å
130N82.8Confident79.9Confident140 Ų14053.1 Ų53.175%0.74930%0.304SS*.THydrogen-bonded Turntrans58.818.6-179.2-54.4-51.3000114.9T119 L128T119-N130 PolarHBondContact N-O 2.93Å; T119-N130 VanDerWaalsContact N-O 3.12Å; L128-N130 PolarHBondContact O-N 2.98Å
131T85.4Confident78.9Confident20 Ų2053.5 Ų53.512%0.12330%0.304CS..EExtended strand (participates in β ladder)trans-115.5128.4177.1-61.70000110.8N106 T119 E121 L128 P129N106-T131 PolarHBondContact ND2-OG1 3.2Å; T119-T131 HydrophobicContact CG2-CG2 4.11Å; T119-T131 CarbonylContact O-C 3.46Å; T119-T131 VanDerWaalsContact O-CA 3.23Å; T119-T131 WeakPolarHBondContact O-CA 3.41Å; E121-T131 HydrophobicContact CB-CG2 3.6Å; L128-T131 WeakPolarHBondContact O-CB 3.33Å; L128-T131 PolarHBondContact O-N 3.45Å; P129-T131 PolarHBondContact O-N 2.89Å; P129-T131 VanDerWaalsContact O-N 3.12Å
132T87.3Confident77.8Confident82 Ų8257.7 Ų57.750%0.50332%0.323SS..EExtended strand (participates in β ladder)trans-79.1114.1160.1-58.50000107.9T119 L120 E121T119-T132 PolarHBondContact O-N 3.36Å; L120-T132 CarbonylContact C-O 3.49Å; L120-T132 WeakPolarHBondContact CA-O 3.5Å; L120-T132 HydrophobicContact CD1-CG2 3.83Å; L120-T132 WeakPolarHBondContact CD1-O 3.14Å; E121-T132 PolarHBondContact N-O 3.18Å
133S86Confident76.5Confident23 Ų2359.7 Ų59.716%0.16134%0.339CS..EExtended strand (participates in β ladder)trans-103.4123.3-176.6-65.50000110.3A124 G126A124-S133 VanDerWaalsContact CB-CB 3.46Å; G126-S133 PolarHBondContact O-OG 3.45Å
134I81.9Confident75.1Confident93 Ų9363.1 Ų63.148%0.47737%0.366SS..EExtended strand (participates in β ladder)trans-119.5117.8177-58.8-175000108.6L120 E121 L122 F123 A124L120-I134 HydrophobicContact CD1-CD1 3.7Å; L120-I134 HydrophobicContact CD1-CG1 3.9Å; E121-I134 PolarHBondContact O-N 3.49Å; L122-I134 CarbonylContact C-O 3.26Å; L122-I134 HydrophobicContact CD2-CB 4.02Å; L122-I134 HydrophobicContact CD2-CD1 4.13Å; L122-I134 HydrophobicContact CD2-CG1 4.46Å; L122-I134 HydrophobicContact CD2-CG2 4.43Å; F123-I134 WeakPolarHBondContact CA-O 3.4Å; F123-I134 PolarHBondContact N-O 2.94Å; A124-I134 PolarHBondContact N-O 3.39Å; A124-I134 VanDerWaalsContact N-O 3.1Å
135G80.9Confident73.7Confident25 Ų2570.1 Ų70.126%0.25840%0.396SS..SBendtrans173.1159.3175.100000112.5Q137 A138G135-Q137 PolarHBondContact O-N 2.88Å; G135-A138 PolarHBondContact O-N 3.14Å
136N74.5Confident72.3Confident103 Ų10370 Ų7055%0.55140%0.398SS*.THydrogen-bonded Turntrans-66.8-11.2-178-66.7-7.7000114.2Y22Y22-N136 WeakPolarHBondContact CE2-ND2 3.44Å; Y22-N136 VanDerWaalsContact OH-CG 3.28Å; Y22-N136 PolarHBondContact OH-ND2 3.31Å; Y22-N136 PolarHBondContact OH-OD1 3.07Å
137Q74.9Confident70.6Confident85 Ų8576.5 Ų76.540%0.39743%0.425SS..THydrogen-bonded Turntrans-13021.9-177.7-71.3-172-42.200110.9A124 R125 G135 V139 A140A124-Q137 CarbonylContact O-C 3.51Å; R125-Q137 CarbonylContact C-O 3.53Å; R125-Q137 WeakPolarHBondContact CA-O 3.35Å; R125-Q137 VanDerWaalsContact NE-OE1 3.14Å; G135-Q137 PolarHBondContact O-N 2.88Å; Q137-V139 PolarHBondContact O-N 3.49Å; Q137-A140 HydrophobicContact CB-CB 3.82Å; Q137-A140 HydrophobicContact CG-CB 4.37Å; Q137-A140 WeakPolarHBondContact O-CB 3.48Å; Q137-A140 PolarHBondContact O-N 2.64Å
138A68.9Low68.8Low11 Ų1176.1 Ų76.19%0.09143%0.43CS..THydrogen-bonded Turntrans-57.2-26.7-17900000112.8A124 G126 L127 G135A124-A138 HydrophobicContact CB-CB 4.32Å; A124-A138 WeakPolarHBondContact O-CA 3.45Å; A124-A138 PolarHBondContact O-N 3.35Å; G126-A138 CarbonylContact C-O 3.54Å; G126-A138 WeakPolarHBondContact CA-O 3.11Å; L127-A138 HydrophobicContact CD2-CB 4.2Å; L127-A138 WeakPolarHBondContact CD2-O 3.4Å; L127-A138 PolarHBondContact N-O 2.82Å; G135-A138 PolarHBondContact O-N 3.14Å
139V67.6Low67Low91 Ų9183.4 Ų83.455%0.55246%0.455SS*.THydrogen-bonded Turntrans-100.9-0.2-179.9179.40000112.4Q137 F141 Q142Q137-V139 PolarHBondContact O-N 3.49Å; V139-F141 PolarHBondContact O-N 2.89Å; V139-Q142 HydrophobicContact CG1-CB 4.07Å; V139-Q142 HydrophobicContact CG1-CG 4.38Å; V139-Q142 VanDerWaalsContact CG1-OE1 3.28Å; V139-Q142 PolarHBondContact O-N 3.06Å
140A66.6Low64.9Low40 Ų4083.9 Ų83.933%0.33145%0.451SS..THydrogen-bonded Turntrans-59.5-28.9-168.800000114Q137 H146Q137-A140 HydrophobicContact CB-CB 3.82Å; Q137-A140 HydrophobicContact CG-CB 4.37Å; Q137-A140 WeakPolarHBondContact O-CB 3.48Å; Q137-A140 PolarHBondContact O-N 2.64Å; A140-H146 PolarHBondContact O-CE1 2.9Å; A140-H146 VanDerWaalsContact O-CE1 3.32Å
141F62.8Low62.7Low47 Ų4787.3 Ų87.321%0.20647%0.468CS..THydrogen-bonded Turntrans-100.89.9179.2-60.3-55.9000114.6I98 R101 R125 V139 H146I98-F141 HydrophobicContact CG2-CD1 4.17Å; I98-F141 HydrophobicContact CG2-CE1 3.53Å; I98-F141 HydrophobicContact CG2-CZ 4.24Å; R101-F141 HydrophobicContact CB-CE2 4.4Å; R101-F141 HydrophobicContact CB-CZ 4.15Å; R101-F141 HydrophobicContact CG-CD2 4.48Å; R101-F141 HydrophobicContact CG-CE2 4.02Å; R101-F141 HydrophobicContact CG-CZ 4.22Å; R125-F141 HydrophobicContact CB-CD2 4.44Å; R125-F141 HydrophobicContact CB-CE2 3.87Å; R125-F141 WeakPolarHBondContact O-CD2 3.1Å; R125-F141 WeakPolarHBondContact O-CE2 3.13Å; V139-F141 PolarHBondContact O-N 2.89Å; F141-H146 AromaticContact CD1-CD2 3.83Å; F141-H146 AromaticContact CD1-NE2 3.7Å
142Q62.9Low61.6Low112 Ų11290.7 Ų90.752%0.52349%0.485SS..  trans-86.4-13.2177.3-69.6-167.7-66.300113.9L127 V139L127-Q142 HydrophobicContact CG-CG 4.46Å; V139-Q142 HydrophobicContact CG1-CB 4.07Å; V139-Q142 HydrophobicContact CG1-CG 4.38Å; V139-Q142 VanDerWaalsContact CG1-OE1 3.28Å; V139-Q142 PolarHBondContact O-N 3.06Å
143S55.7Low60.2Low62 Ų6291.2 Ų91.243%0.43448%0.484SS..SBendtrans-73.7134.3179.782.80000111.1F145 H146S143-F145 PolarHBondContact O-N 3.22Å; S143-H146 WeakPolarHBondContact O-CB 3.4Å; S143-H146 PolarHBondContact O-N 2.91Å; S143-H146 PolarHBondContact O-ND1 3.44Å; S143-H146 PolarHBondContact OG-ND1 3.45Å
144S51.6Low58.8Low92 Ų9294.9 Ų94.964%0.64350%0.502SS*.G310 helixtrans-56.3-13.3179.523.40000114.4H146 E147 S148S144-H146 PolarHBondContact O-N 2.99Å; S144-E147 PolarHBondContact O-N 3.28Å; S144-S148 PolarHBondContact O-N 3.2Å; S144-S148 PolarHBondContact O-OG 2.78Å
145F52.2Low57.4Low146 Ų14695.1 Ų95.164%0.6450%0.503SS*.G310 helixtrans-61.4-20.4169.4-141.7-86.7000113.1S143S143-F145 PolarHBondContact O-N 3.22Å
146H47.6Very low55.9Low56 Ų5699.4 Ų99.426%0.25952%0.519SS..G310 helixtrans-87.8-25.1176.8-68.286.6000113.3A140 F141 S143 S144 N150A140-H146 PolarHBondContact O-CE1 2.9Å; A140-H146 VanDerWaalsContact O-CE1 3.32Å; F141-H146 AromaticContact CD1-CD2 3.83Å; F141-H146 AromaticContact CD1-NE2 3.7Å; S143-H146 WeakPolarHBondContact O-CB 3.4Å; S143-H146 PolarHBondContact O-N 2.91Å; S143-H146 PolarHBondContact O-ND1 3.44Å; S143-H146 PolarHBondContact OG-ND1 3.45Å; S144-H146 PolarHBondContact O-N 2.99Å; H146-N150 PolarHBondContact O-ND2 2.78Å
147E44.7Very low54.7Low152 Ų15299.2 Ų99.271%0.7152%0.516SS*.G310 helixtrans-75-31.7179.1-161.9155.8-152.800111.1S144 R149 N150S144-E147 PolarHBondContact O-N 3.28Å; E147-R149 VanDerWaalsContact C-N 3.26Å; E147-R149 PolarHBondContact O-N 2.86Å; E147-N150 PolarHBondContact O-N 3.04Å
148S44.6Very low53.3Low79 Ų79100.2 Ų100.255%0.55253%0.525SS*.G310 helixtrans-74.8-3.5-179.721.70000115.2S144S144-S148 PolarHBondContact O-N 3.2Å; S144-S148 PolarHBondContact O-OG 2.78Å
149R44.2Very low52.1Low190 Ų190107.1 Ų107.172%0.71756%0.558SS**G310 helixtrans-99.11.1172-65.7-166.4-165.7175.83.9114.3E147E147-R149 VanDerWaalsContact C-N 3.26Å; E147-R149 PolarHBondContact O-N 2.86Å
150N39.2Very low50.8Low113 Ų113108.4 Ų108.460%0.60456%0.559SS**  trans-107.915.5178.9-71.6-56.7000113.4H146 E147H146-N150 PolarHBondContact O-ND2 2.78Å; E147-N150 PolarHBondContact O-N 3.04Å
151I37Very low49.3Very low212 Ų212114.6 Ų114.6100%1.08758%0.58SS**  trans-114.30166.9-52.9176.3000106.9

Retrieved 151 of 151 residues in 164.3 ms (Link to these results)

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