A0A077ZCW6_TRITR Loading...

D-aminoacyl-tRNA deacylase

AlphaFold DB , UniProt , Accession A0A077ZCW6, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 150 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
1M98.3Very high98.7Very high0 Ų033.6 Ų33.60%014%0.136CC..  0131.30-169.1-172.9-134.100107.8I31 L33 D37 D41 A42 I45 F105 F109 D146 S147M1-I31 HydrophobicContact CE-CG2 3.93Å; M1-L33 HydrophobicContact CE-CD2 3.14Å; M1-L33 HydrophobicContact CG-CD2 4.18Å; M1-L33 HydrophobicContact SD-CD2 4.48Å; M1-D37 VanDerWaalsContact CA-CG 3.49Å; M1-D37 WeakPolarHBondContact CA-OD2 3.21Å; M1-D37 WeakPolarHBondContact CB-OD2 3.23Å; M1-D37 PolarHBondContact N-OD1 3.39Å; M1-D37 PolarHBondContact N-OD2 3.41Å; M1-D41 HydrophobicContact CB-CB 3.9Å; M1-A42 HydrophobicContact CE-CB 4.33Å; M1-A42 HydrophobicContact SD-CB 4.38Å; M1-I45 HydrophobicContact CB-CG1 3.96Å; M1-I45 HydrophobicContact CG-CG1 3.88Å; M1-I45 HydrophobicContact SD-CB 3.69Å; M1-I45 HydrophobicContact SD-CG1 3.57Å; M1-I45 VanDerWaalsContact SD-CG1 3.57Å; M1-I45 HydrophobicContact SD-CG2 4.14Å; M1-F105 HydrophobicContact CE-CD1 4.4Å; M1-F105 HydrophobicContact CE-CE1 3.87Å; M1-F109 HydrophobicContact CE-CB 4.21Å; M1-F109 HydrophobicContact CE-CD1 4.45Å; M1-F109 HydrophobicContact CE-CD2 3.51Å; M1-F109 HydrophobicContact CE-CE2 3.9Å; M1-F109 HydrophobicContact CE-CG 3.8Å; M1-F109 HydrophobicContact SD-CD2 4.15Å; M1-F109 HydrophobicContact SD-CE2 4.1Å; M1-D146 WeakPolarHBondContact O-CA 3.27Å; M1-S147 PolarHBondContact N-OG 3.23Å; M1-S147 PolarHBondContact O-N 2.88Å; M1-S147 PolarHBondContact O-OG 3.22Å
2R98.7Very high98.7Very high68 Ų6833.7 Ų33.726%0.25714%0.137SC..EExtended strand (participates in β ladder)trans-115.6147-177.6-71.9173.3177.3173.32.3110.2G32 L82 H83 F144 L145 D146R2-G32 PolarHBondContact N-O 3.21Å; R2-G32 PolarHBondContact O-N 2.97Å; R2-L82 HydrophobicContact CB-CB 4.29Å; R2-L82 HydrophobicContact CB-CD1 4.45Å; R2-L82 WeakPolarHBondContact CD-O 3.49Å; R2-L82 PolarHBondContact NH1-O 2.98Å; R2-H83 VanDerWaalsContact CD-CE1 3.44Å; R2-H83 WeakPolarHBondContact CD-CE1 3.5Å; R2-F144 HydrophobicContact CB-CE2 4.14Å; R2-F144 HydrophobicContact CB-CZ 4.24Å; R2-F144 HydrophobicContact CG-CE2 4.18Å; R2-F144 HydrophobicContact CG-CZ 3.77Å; R2-L145 CarbonylContact C-O 3.55Å; R2-L145 VanDerWaalsContact CA-O 3.25Å; R2-L145 WeakPolarHBondContact CA-O 2.95Å; R2-D146 HydrophobicContact CG-CB 4.29Å; R2-D146 WeakPolarHBondContact CG-OD2 3.41Å; R2-D146 IonicContact CZ-OD2 2.77Å; R2-D146 IonicContact NE-OD2 2.84Å; R2-D146 PolarHBondContact NE-OD2 2.59Å; R2-D146 IonicContact NH2-OD2 3.11Å
3A98.8Very high98.7Very high0 Ų031.1 Ų31.10%013%0.127CC..EExtended strand (participates in β ladder)trans-137.2132.7168.300000110.8V5 L30 I31 I45 F144 L145A3-V5 HydrophobicContact CB-CG2 3.91Å; A3-L30 CarbonylContact C-O 3.51Å; A3-L30 WeakPolarHBondContact CA-O 3.46Å; A3-I31 HydrophobicContact CB-CD1 3.88Å; A3-I45 HydrophobicContact CB-CG2 4.24Å; A3-F144 WeakPolarHBondContact O-CA 3.4Å; A3-L145 HydrophobicContact CB-CB 4.32Å; A3-L145 PolarHBondContact N-O 2.93Å; A3-L145 PolarHBondContact O-N 3.4Å
4V98.9Very high98.7Very high28 Ų2830 Ų3017%0.1713%0.125CC..EExtended strand (participates in β ladder)trans-97.3115.2160.6173.50000106.6A29 L30 L82 T142 L143 F144V4-A29 WeakPolarHBondContact O-CA 3.5Å; V4-L30 HydrophobicContact CB-CB 4.28Å; V4-L30 PolarHBondContact N-O 2.89Å; V4-L30 PolarHBondContact O-N 3.02Å; V4-L82 HydrophobicContact CB-CD2 4.46Å; V4-L82 HydrophobicContact CG2-CD1 4.17Å; V4-L82 HydrophobicContact CG2-CD2 3.58Å; V4-T142 HydrophobicContact CG1-CG2 3.81Å; V4-L143 WeakPolarHBondContact CA-O 3.27Å; V4-F144 HydrophobicContact CG2-CD2 3.96Å
5V98.8Very high98.7Very high0 Ų029.1 Ų29.10%012%0.123CC..EExtended strand (participates in β ladder)trans-113124.7-172.9-173.10000108.9A3 L27 A29 L49 T142 L143 L145A3-V5 HydrophobicContact CB-CG2 3.91Å; V5-L27 HydrophobicContact CG1-CB 4.26Å; V5-L27 HydrophobicContact CG1-CD1 3.79Å; V5-L27 HydrophobicContact CG1-CD2 4.29Å; V5-L27 HydrophobicContact CG1-CG 4.36Å; V5-A29 HydrophobicContact CG2-CB 4.38Å; V5-L49 HydrophobicContact CB-CD2 4.41Å; V5-L49 HydrophobicContact CG1-CD2 4.01Å; V5-L49 HydrophobicContact CG2-CD2 3.47Å; V5-L49 VanDerWaalsContact CG2-CD2 3.47Å; V5-T142 CarbonylContact O-C 3.22Å; V5-T142 VanDerWaalsContact O-CA 3.31Å; V5-T142 WeakPolarHBondContact O-CA 2.98Å; V5-L143 HydrophobicContact CB-CB 4.39Å; V5-L143 PolarHBondContact N-O 2.96Å; V5-L143 PolarHBondContact O-N 2.98Å; V5-L145 HydrophobicContact CG2-CD1 3.73Å; V5-L145 HydrophobicContact CG2-CG 4.22Å
6Q98.9Very high98.6Very high33 Ų3336.3 Ų36.315%0.15416%0.164CC..EExtended strand (participates in β ladder)trans-119.6131.2-177.1-74.8176.2-28.600109.7V8 L27 C28 N137 V141 T142Q6-V8 HydrophobicContact CB-CG1 4.34Å; Q6-L27 CarbonylContact O-C 3.46Å; Q6-L27 VanDerWaalsContact O-CA 3.32Å; Q6-L27 WeakPolarHBondContact O-CA 3.47Å; Q6-C28 PolarHBondContact N-O 3.24Å; Q6-C28 PolarHBondContact O-N 3.03Å; Q6-N137 WeakPolarHBondContact CB-OD1 3.38Å; Q6-V141 WeakPolarHBondContact CA-O 3.43Å; Q6-T142 HydrophobicContact CG-CG2 3.97Å
7R98.8Very high98.4Very high26 Ų2643.4 Ų43.410%0.09820%0.203CC..EExtended strand (participates in β ladder)trans-77.2128.2170.9-167.1175.466.7171.412.8108.7L27 I54 F55 N137 D138 V141R7-L27 HydrophobicContact CB-CD2 4.26Å; R7-L27 HydrophobicContact CG-CD2 4.37Å; R7-I54 HydrophobicContact CB-CD1 4.16Å; R7-I54 WeakPolarHBondContact CD-O 3.43Å; R7-I54 PolarHBondContact NH1-O 3.02Å; R7-F55 HydrophobicContact CG-CD1 4.05Å; R7-F55 HydrophobicContact CG-CE1 3.47Å; R7-F55 VanDerWaalsContact CG-CE1 3.47Å; R7-F55 HydrophobicContact CG-CZ 3.98Å; R7-N137 PolarHBondContact O-OD1 2.71Å; R7-D138 HydrophobicContact CG-CB 4.22Å; R7-D138 VanDerWaalsContact CZ-O 3.29Å; R7-D138 IonicContact CZ-OD2 2.82Å; R7-D138 PolarHBondContact NE-O 3.1Å; R7-D138 IonicContact NE-OD2 3.75Å; R7-D138 PolarHBondContact NH2-O 2.95Å; R7-D138 IonicContact NH2-OD2 3.44Å; R7-D138 PolarHBondContact O-N 2.77Å; R7-V141 HydrophobicContact CB-CB 4Å; R7-V141 PolarHBondContact N-O 2.76Å; R7-V141 VanDerWaalsContact N-O 3.08Å
8V98.9Very high98.4Very high0 Ų049.1 Ų49.10%023%0.23CC..EExtended strand (participates in β ladder)trans-129.7145.8-172.9-60.60000112Q6 A11 I23 G26 C28 L135 E136Q6-V8 HydrophobicContact CB-CG1 4.34Å; V8-A11 HydrophobicContact CG1-CB 4.46Å; V8-A11 HydrophobicContact CG2-CB 4.11Å; V8-I23 HydrophobicContact CG2-CD1 3.76Å; V8-G26 WeakPolarHBondContact CG2-O 3.38Å; V8-G26 PolarHBondContact N-O 3.44Å; V8-G26 PolarHBondContact O-N 3.04Å; V8-C28 HydrophobicContact CG1-CB 3.86Å; V8-C28 HydrophobicContact CG2-CB 4.46Å; V8-L135 HydrophobicContact CG1-CB 4Å; V8-L135 HydrophobicContact CG1-CD1 4.24Å; V8-E136 CarbonylContact C-O 3.47Å; V8-E136 VanDerWaalsContact CA-O 3.26Å; V8-E136 WeakPolarHBondContact CA-O 3.49Å
9R98.6Very high98.4Very high146 Ų14650.7 Ų50.755%0.55124%0.244SC*.EExtended strand (participates in β ladder)trans-73.7-34164.9-74.2-177.3170.3-162.60.5111.3E24 K25 E136 D138R9-E24 CarbonylContact O-C 3.53Å; R9-K25 VanDerWaalsContact O-CA 3.24Å; R9-K25 WeakPolarHBondContact O-CA 3.43Å; R9-K25 PolarHBondContact O-N 3.31Å; R9-E136 HydrophobicContact CB-CB 4.33Å; R9-E136 HydrophobicContact CB-CG 4.24Å; R9-E136 VanDerWaalsContact CB-OE1 3.27Å; R9-E136 WeakPolarHBondContact CB-OE1 3.33Å; R9-E136 WeakPolarHBondContact CD-OE1 3.36Å; R9-E136 PolarHBondContact N-O 3Å; R9-D138 HydrophobicContact CG-CB 3.94Å; R9-D138 IonicContact NE-OD1 3.59Å
10W98.8Very high98.4Very high69 Ų6951.9 Ų51.926%0.26125%0.254SS..EExtended strand (participates in β ladder)trans-163.7159.3170.960.4-89.5000109.1Q12 I23 E24 T134 E136W10-Q12 HydrophobicContact CZ3-CG 4.2Å; W10-I23 WeakPolarHBondContact CA-O 3.45Å; W10-I23 WeakPolarHBondContact CB-O 3.26Å; W10-E24 WeakPolarHBondContact CA-O 3.34Å; W10-T134 HydrophobicContact CH2-CG2 3.62Å; W10-T134 HydrophobicContact CZ3-CG2 3.95Å; W10-E136 HydrophobicContact CD2-CB 4.32Å; W10-E136 HydrophobicContact CG-CB 4.36Å; W10-E136 HydrophobicContact CZ2-CB 4.21Å; W10-E136 VanDerWaalsContact NE1-CB 3.32Å; W10-E136 PolarHBondContact O-N 3Å
11A98.9Very high98.3Very high0 Ų050 Ų500%025%0.246CC..EExtended strand (participates in β ladder)trans-150.8152.7171.100000111.2V8 R22 I23 C28 L75 T134 L135V8-A11 HydrophobicContact CG1-CB 4.46Å; V8-A11 HydrophobicContact CG2-CB 4.11Å; A11-R22 CarbonylContact O-C 3.6Å; A11-R22 WeakPolarHBondContact O-CA 3.24Å; A11-I23 HydrophobicContact CB-CD1 4.16Å; A11-I23 HydrophobicContact CB-CG1 3.85Å; A11-I23 PolarHBondContact N-O 2.87Å; A11-I23 PolarHBondContact O-N 2.79Å; A11-C28 HydrophobicContact CB-CB 4.07Å; A11-L75 HydrophobicContact CB-CD2 3.79Å; A11-T134 CarbonylContact C-O 3.57Å; A11-T134 VanDerWaalsContact CA-O 3.26Å; A11-T134 WeakPolarHBondContact CA-O 3.43Å; A11-L135 HydrophobicContact CB-CB 3.75Å
12Q98.7Very high98.4Very high34 Ų3455.7 Ų55.716%0.15927%0.267CS..EExtended strand (participates in β ladder)trans-143.8156.4176.975.4176.632.500112.2W10 T14 V19 S21 R22 V133 T134W10-Q12 HydrophobicContact CZ3-CG 4.2Å; Q12-T14 PolarHBondContact NE2-OG1 3.45Å; Q12-V19 HydrophobicContact CB-CG1 4.48Å; Q12-S21 CarbonylContact C-O 3.56Å; Q12-S21 VanDerWaalsContact CA-O 3.27Å; Q12-S21 WeakPolarHBondContact CA-O 3.48Å; Q12-S21 WeakPolarHBondContact CB-O 3.3Å; Q12-R22 HydrophobicContact CB-CB 4.14Å; Q12-R22 HydrophobicContact CB-CG 4.2Å; Q12-V133 WeakPolarHBondContact O-CA 3.44Å; Q12-T134 PolarHBondContact N-O 3.19Å; Q12-T134 PolarHBondContact O-N 2.85Å
13V98.8Very high98.4Very high0 Ų052.5 Ų52.50%026%0.255CS..EExtended strand (participates in β ladder)trans-115.2131171.3-175.50000108.6V20 S21 L75 V77 M131 Q132 V133V13-V20 HydrophobicContact CB-CG2 3.87Å; V13-V20 HydrophobicContact CG1-CG2 3.71Å; V13-V20 WeakPolarHBondContact O-CG2 3.42Å; V13-V20 PolarHBondContact O-N 3.27Å; V13-S21 PolarHBondContact N-O 2.84Å; V13-S21 PolarHBondContact O-N 3.13Å; V13-L75 HydrophobicContact CG2-CD1 3.91Å; V13-L75 HydrophobicContact CG2-CD2 3.86Å; V13-L75 HydrophobicContact CG2-CG 4.31Å; V13-V77 HydrophobicContact CG2-CG2 3.87Å; V13-M131 HydrophobicContact CG1-CB 3.88Å; V13-M131 HydrophobicContact CG1-CG 3.67Å; V13-M131 HydrophobicContact CG1-SD 3.64Å; V13-Q132 WeakPolarHBondContact CA-O 3.45Å; V13-V133 HydrophobicContact CG2-CG2 4.44Å
14T98.7Very high98.4Very high16 Ų1657.1 Ų57.110%0.09828%0.277CS..EExtended strand (participates in β ladder)trans-119.4135176.8-40.40000109.4Q12 N17 E18 M131 Q132Q12-T14 PolarHBondContact NE2-OG1 3.45Å; T14-N17 VanDerWaalsContact CG2-CA 3.49Å; T14-E18 CarbonylContact C-O 3.51Å; T14-E18 WeakPolarHBondContact CA-O 3.44Å; T14-E18 VanDerWaalsContact CG2-C 3.47Å; T14-E18 VanDerWaalsContact CG2-O 3.23Å; T14-E18 WeakPolarHBondContact CG2-O 3.44Å; T14-M131 WeakPolarHBondContact O-CA 3.19Å; T14-Q132 PolarHBondContact N-O 2.88Å; T14-Q132 PolarHBondContact O-N 2.66Å
15V98.2Very high98.3Very high16 Ų1660.6 Ų60.610%0.09729%0.29CS..EExtended strand (participates in β ladder)trans-126.7128173.31780000107.2N17 E18 V20 L126 A129 M131V15-N17 PolarHBondContact O-N 2.96Å; V15-E18 PolarHBondContact N-O 3.27Å; V15-E18 PolarHBondContact O-N 2.72Å; V15-V20 HydrophobicContact CB-CG1 3.95Å; V15-V20 HydrophobicContact CG2-CG1 4.03Å; V15-V20 HydrophobicContact CG2-CG2 4.02Å; V15-L126 HydrophobicContact CG1-CD2 4.4Å; V15-L126 HydrophobicContact CG2-CB 4.23Å; V15-L126 HydrophobicContact CG2-CD2 4.23Å; V15-A129 HydrophobicContact CG1-CB 4.26Å; V15-A129 HydrophobicContact CG2-CB 4.15Å; V15-M131 HydrophobicContact CG2-CG 3.79Å
16N96.8Very high98.3Very high145 Ų14560.6 Ų60.678%0.77529%0.29SS*.THydrogen-bonded Turntrans50.641-176.6-58.1-31.5000113.6E18N16-E18 PolarHBondContact O-N 2.73Å
17N95.1Very high98.3Very high156 Ų15659 Ų5983%0.83428%0.283SS*.THydrogen-bonded Turntrans64.68.7-175.8-56.8-30.8000116T14 V15T14-N17 VanDerWaalsContact CG2-CA 3.49Å; V15-N17 PolarHBondContact O-N 2.96Å
18E98.2Very high98.3Very high146 Ų14657.8 Ų57.868%0.68228%0.278SS*.EExtended strand (participates in β ladder)trans-102.9133.9172.2-62.8-167.6160.200111.5T14 V15 N16 V20T14-E18 CarbonylContact C-O 3.51Å; T14-E18 WeakPolarHBondContact CA-O 3.44Å; T14-E18 VanDerWaalsContact CG2-C 3.47Å; T14-E18 VanDerWaalsContact CG2-O 3.23Å; T14-E18 WeakPolarHBondContact CG2-O 3.44Å; V15-E18 PolarHBondContact N-O 3.27Å; V15-E18 PolarHBondContact O-N 2.72Å; N16-E18 PolarHBondContact O-N 2.73Å; E18-V20 PolarHBondContact O-N 2.89Å
19V98.4Very high98.3Very high81 Ų8157.8 Ų57.849%0.49128%0.278SS..EExtended strand (participates in β ladder)trans-73112.1176.1178.70000108.6Q12 R22Q12-V19 HydrophobicContact CB-CG1 4.48Å; V19-R22 HydrophobicContact CG1-CB 4.32Å
20V98.1Very high98.4Very high73 Ų7352.4 Ų52.444%0.44226%0.26SS..EExtended strand (participates in β ladder)trans-92.2-21.2177.7-61.70000112.2V13 V15 E18V13-V20 HydrophobicContact CB-CG2 3.87Å; V13-V20 HydrophobicContact CG1-CG2 3.71Å; V13-V20 WeakPolarHBondContact O-CG2 3.42Å; V13-V20 PolarHBondContact O-N 3.27Å; V15-V20 HydrophobicContact CB-CG1 3.95Å; V15-V20 HydrophobicContact CG2-CG1 4.03Å; V15-V20 HydrophobicContact CG2-CG2 4.02Å; E18-V20 PolarHBondContact O-N 2.89Å
21S98.2Very high98.4Very high14 Ų1449.2 Ų49.210%0.09825%0.248CC..EExtended strand (participates in β ladder)trans-161.2144.1-174-168.70000111Q12 V13 L75 K123 D124Q12-S21 CarbonylContact C-O 3.56Å; Q12-S21 VanDerWaalsContact CA-O 3.27Å; Q12-S21 WeakPolarHBondContact CA-O 3.48Å; Q12-S21 WeakPolarHBondContact CB-O 3.3Å; V13-S21 PolarHBondContact N-O 2.84Å; V13-S21 PolarHBondContact O-N 3.13Å; S21-L75 WeakPolarHBondContact OG-CD1 3.36Å; S21-K123 WeakPolarHBondContact OG-CB 3.4Å; S21-D124 WeakPolarHBondContact CB-O 3.26Å; S21-D124 PolarHBondContact OG-O 2.87Å
22R98.6Very high98.4Very high118 Ų11849.2 Ų49.245%0.44525%0.248SC..EExtended strand (participates in β ladder)trans-152.4144.2179-179.7176.2170.7134.3-0.5110.3A11 Q12 V19 E24A11-R22 CarbonylContact O-C 3.6Å; A11-R22 WeakPolarHBondContact O-CA 3.24Å; Q12-R22 HydrophobicContact CB-CB 4.14Å; Q12-R22 HydrophobicContact CB-CG 4.2Å; V19-R22 HydrophobicContact CG1-CB 4.32Å; R22-E24 IonicContact CZ-OE1 3.42Å; R22-E24 IonicContact NE-OE1 2.98Å; R22-E24 PolarHBondContact NE-OE1 2.93Å; R22-E24 IonicContact NH2-OE1 2.96Å; R22-E24 PolarHBondContact NH2-OE1 2.82Å
23I98.9Very high98.4Very high1 Ų148.1 Ų48.11%0.00524%0.243CC..EExtended strand (participates in β ladder)trans-126.7150.8166.861.5164.3000109.6V8 W10 A11 L27 E73 L75 K123V8-I23 HydrophobicContact CG2-CD1 3.76Å; W10-I23 WeakPolarHBondContact CA-O 3.45Å; W10-I23 WeakPolarHBondContact CB-O 3.26Å; A11-I23 HydrophobicContact CB-CD1 4.16Å; A11-I23 HydrophobicContact CB-CG1 3.85Å; A11-I23 PolarHBondContact N-O 2.87Å; A11-I23 PolarHBondContact O-N 2.79Å; I23-L27 VanDerWaalsContact CD1-O 3.3Å; I23-L27 WeakPolarHBondContact CD1-O 3.45Å; I23-E73 WeakPolarHBondContact CA-OE2 3.49Å; I23-E73 HydrophobicContact CB-CB 3.71Å; I23-E73 HydrophobicContact CG2-CB 3.67Å; I23-L75 HydrophobicContact CD1-CB 3.62Å; I23-L75 HydrophobicContact CG1-CB 3.88Å; I23-L75 HydrophobicContact CG2-CB 3.94Å; I23-K123 HydrophobicContact CG2-CB 3.83Å; I23-K123 HydrophobicContact CG2-CG 3.33Å
24E98.7Very high98.3Very high98 Ų9848.1 Ų48.146%0.45824%0.243SC..SBendtrans-84.3-143.6161.5-60.9-58.2136.200108.9R9 W10 R22 G26 E73R9-E24 CarbonylContact O-C 3.53Å; W10-E24 WeakPolarHBondContact CA-O 3.34Å; R22-E24 IonicContact CZ-OE1 3.42Å; R22-E24 IonicContact NE-OE1 2.98Å; R22-E24 PolarHBondContact NE-OE1 2.93Å; R22-E24 IonicContact NH2-OE1 2.96Å; R22-E24 PolarHBondContact NH2-OE1 2.82Å; E24-G26 PolarHBondContact O-N 3.01Å; E24-E73 PolarHBondContact N-OE2 2.98Å
25K98.5Very high98.3Very high101 Ų10154.8 Ų54.844%0.43927%0.267SS..SBendtrans-58.2130.7-174.6-174178.5-178.8178.20111.2R9 L72 E73R9-K25 VanDerWaalsContact O-CA 3.24Å; R9-K25 WeakPolarHBondContact O-CA 3.43Å; R9-K25 PolarHBondContact O-N 3.31Å; K25-L72 HydrophobicContact CB-CD2 4.19Å; K25-L72 HydrophobicContact CD-CD1 4.45Å; K25-L72 HydrophobicContact CD-CD2 4.17Å; K25-L72 HydrophobicContact CG-CD1 4.24Å; K25-L72 HydrophobicContact CG-CD2 4.09Å; K25-E73 PolarHBondContact O-N 2.81Å
26G98.7Very high98.2Very high0 Ų060 Ų600%029%0.29CS..EExtended strand (participates in β ladder)trans169-147.5-173.900000114.9V8 E24 E73V8-G26 WeakPolarHBondContact CG2-O 3.38Å; V8-G26 PolarHBondContact N-O 3.44Å; V8-G26 PolarHBondContact O-N 3.04Å; E24-G26 PolarHBondContact O-N 3.01Å; G26-E73 CarbonylContact C-O 3.57Å; G26-E73 WeakPolarHBondContact CA-O 3.44Å
27L98.9Very high98.3Very high0 Ų053.5 Ų53.50%026%0.255CS..EExtended strand (participates in β ladder)trans-119.8137.4175.3-59.7-175.2000111.1V5 Q6 R7 I23 I54 F55 L67 E73 L74 L75V5-L27 HydrophobicContact CG1-CB 4.26Å; V5-L27 HydrophobicContact CG1-CD1 3.79Å; V5-L27 HydrophobicContact CG1-CD2 4.29Å; V5-L27 HydrophobicContact CG1-CG 4.36Å; Q6-L27 CarbonylContact O-C 3.46Å; Q6-L27 VanDerWaalsContact O-CA 3.32Å; Q6-L27 WeakPolarHBondContact O-CA 3.47Å; R7-L27 HydrophobicContact CB-CD2 4.26Å; R7-L27 HydrophobicContact CG-CD2 4.37Å; I23-L27 VanDerWaalsContact CD1-O 3.3Å; I23-L27 WeakPolarHBondContact CD1-O 3.45Å; L27-I54 HydrophobicContact CD2-CD1 4.32Å; L27-I54 HydrophobicContact CD2-CG2 3.9Å; L27-F55 HydrophobicContact CD2-CE2 3.96Å; L27-F55 HydrophobicContact CD2-CZ 3.63Å; L27-F55 HydrophobicContact CG-CE2 4.25Å; L27-F55 HydrophobicContact CG-CZ 4.08Å; L27-L67 HydrophobicContact CD1-CB 4.36Å; L27-L67 HydrophobicContact CD1-CD2 3.46Å; L27-L67 VanDerWaalsContact CD1-CD2 3.46Å; L27-L67 HydrophobicContact CG-CB 4.38Å; L27-L67 HydrophobicContact CG-CD2 4.04Å; L27-E73 PolarHBondContact N-O 2.83Å; L27-L74 HydrophobicContact CB-CD1 3.81Å; L27-L74 WeakPolarHBondContact O-CA 3.08Å; L27-L75 PolarHBondContact O-N 3.15Å
28C98.9Very high98.4Very high0 Ų049.8 Ų49.80%024%0.235CC..EExtended strand (participates in β ladder)trans-103.3121.3162-178.80000108.4Q6 V8 A11 L75 L135Q6-C28 PolarHBondContact N-O 3.24Å; Q6-C28 PolarHBondContact O-N 3.03Å; V8-C28 HydrophobicContact CG1-CB 3.86Å; V8-C28 HydrophobicContact CG2-CB 4.46Å; A11-C28 HydrophobicContact CB-CB 4.07Å; C28-L75 CarbonylContact C-O 3.58Å; C28-L75 WeakPolarHBondContact CA-O 3.27Å; C28-L135 HydrophobicContact CB-CD2 4.39Å
29A98.9Very high98.4Very high0 Ų046.4 Ų46.40%023%0.233CC..EExtended strand (participates in β ladder)trans-120.1115.1-176.900000111V4 V5 I31 L49 L74 L75 C76 V77V4-A29 WeakPolarHBondContact O-CA 3.5Å; V5-A29 HydrophobicContact CG2-CB 4.38Å; A29-I31 HydrophobicContact CB-CD1 3.79Å; A29-L49 HydrophobicContact CB-CD2 3.87Å; A29-L74 HydrophobicContact CB-CD1 4.1Å; A29-L75 PolarHBondContact N-O 3.03Å; A29-C76 WeakPolarHBondContact O-CA 3.38Å; A29-V77 PolarHBondContact O-N 2.95Å
30L98.9Very high98.3Very high33 Ų3344.7 Ų44.717%0.17323%0.227CC..EExtended strand (participates in β ladder)trans-83.1120.4169-56.5-178.6000108.4A3 V4 V77 Q79 L82A3-L30 CarbonylContact C-O 3.51Å; A3-L30 WeakPolarHBondContact CA-O 3.46Å; V4-L30 HydrophobicContact CB-CB 4.28Å; V4-L30 PolarHBondContact N-O 2.89Å; V4-L30 PolarHBondContact O-N 3.02Å; L30-V77 CarbonylContact C-O 3.48Å; L30-V77 WeakPolarHBondContact CA-O 3.45Å; L30-V77 HydrophobicContact CD2-CB 3.98Å; L30-V77 HydrophobicContact CD2-CG1 4.42Å; L30-Q79 HydrophobicContact CB-CB 3.83Å; L30-Q79 HydrophobicContact CB-CG 4.11Å; L30-Q79 HydrophobicContact CD1-CG 4.35Å; L30-L82 HydrophobicContact CB-CD1 4.24Å; L30-L82 VanDerWaalsContact O-CD1 3.26Å; L30-L82 WeakPolarHBondContact O-CD1 3.37Å
31I98.9Very high98.4Very high1 Ų141.6 Ų41.61%0.00521%0.208CC..EExtended strand (participates in β ladder)trans-111.3115.8-169.6-51.9-59.8000110.7M1 A3 A29 L33 L49 C76 V77 Q79 Y106 F109M1-I31 HydrophobicContact CE-CG2 3.93Å; A3-I31 HydrophobicContact CB-CD1 3.88Å; A29-I31 HydrophobicContact CB-CD1 3.79Å; I31-L33 HydrophobicContact CG2-CD2 4.06Å; I31-L49 HydrophobicContact CD1-CD1 4.19Å; I31-C76 HydrophobicContact CG1-CB 4.32Å; I31-V77 PolarHBondContact N-O 3.39Å; I31-Q79 PolarHBondContact O-N 3.45Å; I31-Y106 HydrophobicContact CB-CE2 3.91Å; I31-Y106 HydrophobicContact CG1-CE2 4.2Å; I31-Y106 HydrophobicContact CG2-CD2 4.38Å; I31-Y106 HydrophobicContact CG2-CE2 4.14Å; I31-F109 HydrophobicContact CD1-CE1 4.07Å; I31-F109 HydrophobicContact CD1-CZ 3.97Å; I31-F109 HydrophobicContact CG1-CE1 3.86Å; I31-F109 HydrophobicContact CG1-CZ 4.27Å; I31-F109 HydrophobicContact CG2-CD1 4.39Å; I31-F109 HydrophobicContact CG2-CE1 4.02Å; I31-F109 HydrophobicContact CG2-CZ 4.28Å
32G98.6Very high98.4Very high0 Ų041.1 Ų41.10%021%0.205CC..EExtended strand (participates in β ladder)trans-103.3117.6178.500000112.1R2 Q79 H83R2-G32 PolarHBondContact N-O 3.21Å; R2-G32 PolarHBondContact O-N 2.97Å; G32-Q79 WeakPolarHBondContact CA-O 3.38Å; G32-H83 PolarHBondContact O-NE2 3.43Å
33L98.7Very high98.4Very high11 Ų1137.4 Ų37.46%0.05819%0.194CC..  trans-92.6114.7176.6-52.4-173.6000110.4M1 I31 H83 S96 K97 A102 F105M1-L33 HydrophobicContact CE-CD2 3.14Å; M1-L33 HydrophobicContact CG-CD2 4.18Å; M1-L33 HydrophobicContact SD-CD2 4.48Å; I31-L33 HydrophobicContact CG2-CD2 4.06Å; L33-H83 VanDerWaalsContact C-CD2 3.49Å; L33-S96 WeakPolarHBondContact O-CA 3.46Å; L33-K97 HydrophobicContact CB-CB 4.07Å; L33-K97 PolarHBondContact O-N 3.41Å; L33-A102 HydrophobicContact CD1-CB 4.04Å; L33-A102 VanDerWaalsContact CD1-O 3.27Å; L33-A102 WeakPolarHBondContact CD1-O 3.31Å; L33-F105 HydrophobicContact CD1-CB 4.18Å; L33-F105 HydrophobicContact CD1-CD1 4.04Å; L33-F105 HydrophobicContact CD1-CG 4.47Å; L33-F105 HydrophobicContact CD2-CD1 3.97Å; L33-F105 HydrophobicContact CD2-CE1 4.25Å
34G98.1Very high98.3Very high1 Ų138.7 Ų38.71%0.0120%0.199CC..BIsolated β-bridgetrans-81.3152.6174.900000111.3E36 D37 H83 L95G34-E36 VanDerWaalsContact C-N 3.26Å; G34-E36 PolarHBondContact O-N 2.83Å; G34-D37 WeakPolarHBondContact CA-OD2 3.45Å; G34-D37 PolarHBondContact N-OD2 3.35Å; G34-D37 VanDerWaalsContact O-CB 3.3Å; G34-D37 WeakPolarHBondContact O-CB 3.09Å; G34-D37 PolarHBondContact O-N 3.39Å; G34-H83 WeakPolarHBondContact CA-NE2 3.33Å; G34-H83 PolarHBondContact N-NE2 2.82Å; G34-H83 VanDerWaalsContact N-NE2 3.12Å; G34-L95 CarbonylContact C-O 3.58Å; G34-L95 WeakPolarHBondContact CA-O 3.33Å
35R97.2Very high98.3Very high155 Ų15534 Ų3459%0.58518%0.177SC*.THydrogen-bonded Turntrans-53.1-43.8-176.6-173.9178.8174.7167-1.8113L95 K97R35-L95 PolarHBondContact N-O 2.96Å; R35-K97 PolarHBondContact O-NZ 3.07Å; R35-K97 VanDerWaalsContact O-NZ 3.17Å
36E96.8Very high98.3Very high127 Ų12729.2 Ų29.259%0.59316%0.156SC*.THydrogen-bonded Turntrans-90.14.2-176.7-51.3-55.6131.100113.7G34G34-E36 VanDerWaalsContact C-N 3.26Å; G34-E36 PolarHBondContact O-N 2.83Å
37D98.4Very high98.3Very high7 Ų735.3 Ų35.34%0.03718%0.179CC..  trans-67.3139.1-178.4-69.8-10.8000111.2M1 G34 D41 F105M1-D37 VanDerWaalsContact CA-CG 3.49Å; M1-D37 WeakPolarHBondContact CA-OD2 3.21Å; M1-D37 WeakPolarHBondContact CB-OD2 3.23Å; M1-D37 PolarHBondContact N-OD1 3.39Å; M1-D37 PolarHBondContact N-OD2 3.41Å; G34-D37 WeakPolarHBondContact CA-OD2 3.45Å; G34-D37 PolarHBondContact N-OD2 3.35Å; G34-D37 VanDerWaalsContact O-CB 3.3Å; G34-D37 WeakPolarHBondContact O-CB 3.09Å; G34-D37 PolarHBondContact O-N 3.39Å; D37-D41 HydrophobicContact CB-CB 4.27Å; D37-F105 HydrophobicContact CB-CZ 4.25Å; D37-F105 WeakPolarHBondContact O-CE2 3.13Å
38N97.7Very high98.3Very high78 Ų7839.4 Ų39.442%0.41720%0.197SC..  trans-129.6179.5179.36165.3000111.4A40 D41 A42 F105N38-A40 PolarHBondContact O-N 3.31Å; N38-A40 VanDerWaalsContact O-N 3.08Å; N38-A40 VanDerWaalsContact OD1-CB 3.26Å; N38-A40 WeakPolarHBondContact OD1-CB 3.32Å; N38-A40 PolarHBondContact OD1-N 3.05Å; N38-D41 VanDerWaalsContact CG-OD2 3.22Å; N38-D41 PolarHBondContact N-OD2 2.9Å; N38-D41 PolarHBondContact ND2-OD2 3.33Å; N38-D41 VanDerWaalsContact ND2-OD2 3.11Å; N38-D41 WeakPolarHBondContact O-CB 3.43Å; N38-D41 PolarHBondContact O-N 3.46Å; N38-D41 PolarHBondContact OD1-OD2 2.77Å; N38-A42 PolarHBondContact O-N 2.68Å; N38-F105 WeakPolarHBondContact O-CZ 3.38Å
39A97.6Very high98.3Very high76 Ų7639.4 Ų39.463%0.62820%0.197SC*.Hα-helixtrans-55.5-29.4-177.400000114.2A42 D43A39-A42 PolarHBondContact O-N 3.12Å; A39-D43 WeakPolarHBondContact O-CB 3.42Å; A39-D43 PolarHBondContact O-N 3.33Å
40A98Very high98.3Very high44 Ų4439.8 Ų39.836%0.36420%0.199SC..Hα-helixtrans-72.4-31.8176.900000112.4N38 Y44N38-A40 PolarHBondContact O-N 3.31Å; N38-A40 VanDerWaalsContact O-N 3.08Å; N38-A40 VanDerWaalsContact OD1-CB 3.26Å; N38-A40 WeakPolarHBondContact OD1-CB 3.32Å; N38-A40 PolarHBondContact OD1-N 3.05Å; A40-Y44 PolarHBondContact O-N 3.06Å; A40-Y44 VanDerWaalsContact O-N 3.07Å
41D98.6Very high98.3Very high8 Ų842.9 Ų42.94%0.04322%0.215CC..Hα-helixtrans-66-45172.3-64.8-74.4000111.3M1 D37 N38 Y44 I45 S147 R150M1-D41 HydrophobicContact CB-CB 3.9Å; D37-D41 HydrophobicContact CB-CB 4.27Å; N38-D41 VanDerWaalsContact CG-OD2 3.22Å; N38-D41 PolarHBondContact N-OD2 2.9Å; N38-D41 PolarHBondContact ND2-OD2 3.33Å; N38-D41 VanDerWaalsContact ND2-OD2 3.11Å; N38-D41 WeakPolarHBondContact O-CB 3.43Å; N38-D41 PolarHBondContact O-N 3.46Å; N38-D41 PolarHBondContact OD1-OD2 2.77Å; D41-Y44 PolarHBondContact O-N 2.96Å; D41-I45 PolarHBondContact O-N 3.42Å; D41-I45 VanDerWaalsContact O-N 3.11Å; D41-S147 VanDerWaalsContact CB-OG 3.31Å; D41-S147 WeakPolarHBondContact CB-OG 3.31Å; D41-S147 WeakPolarHBondContact OD1-CB 3.29Å; D41-S147 PolarHBondContact OD1-OG 2.65Å; D41-R150 IonicContact OD1-CZ 2.95Å; D41-R150 IonicContact OD1-NH2 2.58Å; D41-R150 PolarHBondContact OD1-NH2 3.36Å; D41-R150 IonicContact OD2-NH2 3.81Å; D41-R150 PolarHBondContact OD2-NH2 2.87Å
42A98.5Very high98.2Very high5 Ų544.2 Ų44.24%0.04122%0.224CC..Hα-helixtrans-58.3-50.6174.300000111M1 N38 A39 Y44 I45 V46 F105 F109M1-A42 HydrophobicContact CE-CB 4.33Å; M1-A42 HydrophobicContact SD-CB 4.38Å; N38-A42 PolarHBondContact O-N 2.68Å; A39-A42 PolarHBondContact O-N 3.12Å; A42-Y44 VanDerWaalsContact C-N 3.3Å; A42-Y44 PolarHBondContact O-N 3.45Å; A42-I45 PolarHBondContact O-N 3.22Å; A42-I45 VanDerWaalsContact O-N 3.15Å; A42-V46 WeakPolarHBondContact O-CG2 3.28Å; A42-V46 PolarHBondContact O-N 2.85Å; A42-F105 HydrophobicContact CB-CE1 3.95Å; A42-F105 HydrophobicContact CB-CZ 4.15Å; A42-F109 HydrophobicContact CB-CD2 4.18Å
43D98.2Very high98.2Very high40 Ų4051.1 Ų51.121%0.21425%0.25CC..Hα-helixtrans-57.4-41.1178.8179.180.3000112.9A39 V46 R47 K116A39-D43 WeakPolarHBondContact O-CB 3.42Å; A39-D43 PolarHBondContact O-N 3.33Å; D43-V46 PolarHBondContact O-N 2.96Å; D43-R47 WeakPolarHBondContact O-CB 3.5Å; D43-R47 WeakPolarHBondContact O-CG 3.37Å; D43-R47 PolarHBondContact O-N 3.41Å; D43-R47 IonicContact OD2-CZ 3.9Å; D43-R47 IonicContact OD2-NE 3.87Å; D43-R47 PolarHBondContact OD2-NE 3.12Å; D43-R47 IonicContact OD2-NH2 2.65Å; D43-R47 PolarHBondContact OD2-NH2 3.13Å; D43-R47 VanDerWaalsContact OD2-NH2 3.11Å; D43-K116 IonicContact OD1-NZ 3.52Å; D43-K116 PolarHBondContact OD1-NZ 2.99Å
44Y98.4Very high98.2Very high28 Ų2850.7 Ų50.711%0.1125%0.247CC..Hα-helixtrans-60.6-50.4175.6176.4-85.9000111.6A40 D41 A42 R47 K48 D149 R150A40-Y44 PolarHBondContact O-N 3.06Å; A40-Y44 VanDerWaalsContact O-N 3.07Å; D41-Y44 PolarHBondContact O-N 2.96Å; A42-Y44 VanDerWaalsContact C-N 3.3Å; A42-Y44 PolarHBondContact O-N 3.45Å; Y44-R47 PolarHBondContact O-N 2.91Å; Y44-K48 HydrophobicContact CD1-CG 4.1Å; Y44-K48 HydrophobicContact CE1-CG 3.7Å; Y44-K48 HydrophobicContact CE2-CG 4.5Å; Y44-K48 VanDerWaalsContact CZ-CE 3.44Å; Y44-K48 WeakPolarHBondContact O-CG 3.44Å; Y44-K48 PolarHBondContact O-N 3.03Å; Y44-K48 WeakPolarHBondContact OH-CE 3.44Å; Y44-D149 PolarHBondContact OH-O 3.17Å; Y44-R150 HydrophobicContact CD2-CG 4.23Å; Y44-R150 HydrophobicContact CE2-CB 4.37Å; Y44-R150 HydrophobicContact CE2-CG 4.18Å
45I98.6Very high98.1Very high0 Ų050.7 Ų50.70%025%0.247CC..Hα-helixtrans-65.1-41.4-179.6-65.9-63.7000110.7M1 A3 D41 A42 R47 K48 L49 F109 L145M1-I45 HydrophobicContact CB-CG1 3.96Å; M1-I45 HydrophobicContact CG-CG1 3.88Å; M1-I45 HydrophobicContact SD-CB 3.69Å; M1-I45 HydrophobicContact SD-CG1 3.57Å; M1-I45 VanDerWaalsContact SD-CG1 3.57Å; M1-I45 HydrophobicContact SD-CG2 4.14Å; A3-I45 HydrophobicContact CB-CG2 4.24Å; D41-I45 PolarHBondContact O-N 3.42Å; D41-I45 VanDerWaalsContact O-N 3.11Å; A42-I45 PolarHBondContact O-N 3.22Å; A42-I45 VanDerWaalsContact O-N 3.15Å; I45-R47 PolarHBondContact O-N 2.95Å; I45-K48 PolarHBondContact O-N 3.32Å; I45-L49 HydrophobicContact CG2-CD1 3.83Å; I45-L49 HydrophobicContact CG2-CG 4.1Å; I45-L49 WeakPolarHBondContact O-CB 3.28Å; I45-L49 WeakPolarHBondContact O-CG 3.4Å; I45-L49 PolarHBondContact O-N 2.8Å; I45-F109 HydrophobicContact CB-CE2 4.19Å; I45-F109 HydrophobicContact CG2-CE2 3.81Å; I45-F109 HydrophobicContact CG2-CZ 3.96Å; I45-L145 HydrophobicContact CD1-CB 3.88Å
46V98.7Very high98.1Very high0 Ų047.8 Ų47.80%024%0.24CC..Hα-helixtrans-56.3-49.9173.9169.80000110.9A42 D43 K48 L49 L50 F109 Q112 L113 K116A42-V46 WeakPolarHBondContact O-CG2 3.28Å; A42-V46 PolarHBondContact O-N 2.85Å; D43-V46 PolarHBondContact O-N 2.96Å; V46-K48 VanDerWaalsContact C-N 3.34Å; V46-K48 PolarHBondContact O-N 3.35Å; V46-L49 PolarHBondContact O-N 3.44Å; V46-L50 HydrophobicContact CG1-CD1 3.94Å; V46-L50 HydrophobicContact CG1-CG 4.49Å; V46-L50 WeakPolarHBondContact O-CG 3.49Å; V46-L50 PolarHBondContact O-N 3.37Å; V46-F109 HydrophobicContact CG2-CD2 3.7Å; V46-F109 HydrophobicContact CG2-CE2 3.51Å; V46-F109 HydrophobicContact CG2-CZ 4.42Å; V46-Q112 HydrophobicContact CG2-CB 4.44Å; V46-Q112 HydrophobicContact CG2-CG 4.28Å; V46-L113 HydrophobicContact CB-CD2 4.26Å; V46-L113 HydrophobicContact CG1-CD2 3.9Å; V46-L113 HydrophobicContact CG1-CG 4.36Å; V46-L113 HydrophobicContact CG2-CD2 4.05Å; V46-L113 HydrophobicContact CG2-CG 3.85Å; V46-K116 HydrophobicContact CG1-CB 4.47Å; V46-K116 HydrophobicContact CG1-CD 3.85Å
47R98.3Very high97.9Very high127 Ų12742.2 Ų42.248%0.47922%0.217SC..Hα-helixtrans-60.4-42.7177.6-76.9-174.2-71.4141.6-1.7112.1D43 Y44 I45 N51D43-R47 WeakPolarHBondContact O-CB 3.5Å; D43-R47 WeakPolarHBondContact O-CG 3.37Å; D43-R47 PolarHBondContact O-N 3.41Å; D43-R47 IonicContact OD2-CZ 3.9Å; D43-R47 IonicContact OD2-NE 3.87Å; D43-R47 PolarHBondContact OD2-NE 3.12Å; D43-R47 IonicContact OD2-NH2 2.65Å; D43-R47 PolarHBondContact OD2-NH2 3.13Å; D43-R47 VanDerWaalsContact OD2-NH2 3.11Å; Y44-R47 PolarHBondContact O-N 2.91Å; I45-R47 PolarHBondContact O-N 2.95Å; R47-N51 VanDerWaalsContact O-CB 3.31Å; R47-N51 WeakPolarHBondContact O-CB 3.04Å; R47-N51 PolarHBondContact O-N 3.08Å; R47-N51 VanDerWaalsContact O-N 3.12Å; R47-N51 PolarHBondContact O-ND2 2.83Å
48K98.4Very high97.2Very high87 Ų8751.3 Ų51.338%0.37826%0.259SS..Hα-helixtrans-66-46.4178.9-72.9-67.9-171.31750112Y44 I45 V46 L50 N51 V52 L145Y44-K48 HydrophobicContact CD1-CG 4.1Å; Y44-K48 HydrophobicContact CE1-CG 3.7Å; Y44-K48 HydrophobicContact CE2-CG 4.5Å; Y44-K48 VanDerWaalsContact CZ-CE 3.44Å; Y44-K48 WeakPolarHBondContact O-CG 3.44Å; Y44-K48 PolarHBondContact O-N 3.03Å; Y44-K48 WeakPolarHBondContact OH-CE 3.44Å; I45-K48 PolarHBondContact O-N 3.32Å; V46-K48 VanDerWaalsContact C-N 3.34Å; V46-K48 PolarHBondContact O-N 3.35Å; K48-L50 VanDerWaalsContact C-N 3.35Å; K48-L50 PolarHBondContact O-N 2.84Å; K48-N51 PolarHBondContact O-N 2.89Å; K48-V52 WeakPolarHBondContact O-CB 3.44Å; K48-V52 WeakPolarHBondContact O-CG1 3.44Å; K48-V52 PolarHBondContact O-N 2.91Å; K48-L145 HydrophobicContact CB-CD1 3.79Å
49L98.7Very high96.9Very high0 Ų053.4 Ų53.40%027%0.27CS..Hα-helixtrans-57-49.6177.8-72.5174.2000111V5 A29 I31 I45 V46 N51 L67 L74 F109 L113 L145V5-L49 HydrophobicContact CB-CD2 4.41Å; V5-L49 HydrophobicContact CG1-CD2 4.01Å; V5-L49 HydrophobicContact CG2-CD2 3.47Å; V5-L49 VanDerWaalsContact CG2-CD2 3.47Å; A29-L49 HydrophobicContact CB-CD2 3.87Å; I31-L49 HydrophobicContact CD1-CD1 4.19Å; I45-L49 HydrophobicContact CG2-CD1 3.83Å; I45-L49 HydrophobicContact CG2-CG 4.1Å; I45-L49 WeakPolarHBondContact O-CB 3.28Å; I45-L49 WeakPolarHBondContact O-CG 3.4Å; I45-L49 PolarHBondContact O-N 2.8Å; V46-L49 PolarHBondContact O-N 3.44Å; L49-N51 VanDerWaalsContact C-N 3.34Å; L49-N51 PolarHBondContact O-N 3.38Å; L49-L67 WeakPolarHBondContact O-CD2 3.41Å; L49-L74 HydrophobicContact CD1-CD2 4.4Å; L49-F109 HydrophobicContact CD1-CZ 3.81Å; L49-L113 HydrophobicContact CD1-CD1 4.38Å; L49-L113 HydrophobicContact CD1-CD2 4.35Å; L49-L145 HydrophobicContact CD2-CD1 4.48Å
50L98.8Very high96.5Very high8 Ų851.6 Ų51.64%0.04226%0.26CS..Hα-helixtrans-70.4-27.9-175.6-64.6-178.8000113.8V46 K48 S66 L67 S68 L113 K116 Y117V46-L50 HydrophobicContact CG1-CD1 3.94Å; V46-L50 HydrophobicContact CG1-CG 4.49Å; V46-L50 WeakPolarHBondContact O-CG 3.49Å; V46-L50 PolarHBondContact O-N 3.37Å; K48-L50 VanDerWaalsContact C-N 3.35Å; K48-L50 PolarHBondContact O-N 2.84Å; L50-S66 WeakPolarHBondContact O-CB 3.5Å; L50-S66 PolarHBondContact O-OG 3.13Å; L50-L67 HydrophobicContact CD2-CD1 4.4Å; L50-S68 WeakPolarHBondContact O-CB 3.31Å; L50-S68 PolarHBondContact O-OG 2.81Å; L50-L113 HydrophobicContact CD1-CD2 4.47Å; L50-L113 HydrophobicContact CD2-CD2 4.05Å; L50-L113 HydrophobicContact CG-CD2 4.11Å; L50-K116 HydrophobicContact CD1-CB 3.86Å; L50-Y117 HydrophobicContact CD2-CD1 3.97Å; L50-Y117 HydrophobicContact CD2-CG 3.8Å
51N98.5Very high96.4Very high97 Ų9754.9 Ų54.952%0.51927%0.266SS..Hα-helixtrans-120-4.4-167.9-59.1-74.5000115R47 K48 L49 R53R47-N51 VanDerWaalsContact O-CB 3.31Å; R47-N51 WeakPolarHBondContact O-CB 3.04Å; R47-N51 PolarHBondContact O-N 3.08Å; R47-N51 VanDerWaalsContact O-N 3.12Å; R47-N51 PolarHBondContact O-ND2 2.83Å; K48-N51 PolarHBondContact O-N 2.89Å; L49-N51 VanDerWaalsContact C-N 3.34Å; L49-N51 PolarHBondContact O-N 3.38Å; N51-R53 PolarHBondContact O-N 2.89Å
52V98.1Very high96.2Very high30 Ų3061 Ų6118%0.18229%0.292CS..  trans-63.5126176.667.50000109.8K48 I54 S66 L143K48-V52 WeakPolarHBondContact O-CB 3.44Å; K48-V52 WeakPolarHBondContact O-CG1 3.44Å; K48-V52 PolarHBondContact O-N 2.91Å; V52-I54 HydrophobicContact CG1-CB 4.49Å; V52-I54 HydrophobicContact CG1-CG2 4.36Å; V52-I54 PolarHBondContact O-N 3.16Å; V52-I54 VanDerWaalsContact O-N 3.15Å; V52-S66 VanDerWaalsContact O-CA 3.25Å; V52-S66 WeakPolarHBondContact O-CA 3.25Å; V52-S66 WeakPolarHBondContact O-CB 3.31Å; V52-L143 HydrophobicContact CG1-CD1 4.4Å; V52-L143 HydrophobicContact CG2-CD1 3.62Å
53R98Very high96.1Very high144 Ų14467.6 Ų67.654%0.54332%0.316SS..  trans-84.791.2-178.1-65.1177.6173.5-137.95.7110N51 W63 D64 K65N51-R53 PolarHBondContact O-N 2.89Å; R53-W63 VanDerWaalsContact CB-O 3.31Å; R53-W63 WeakPolarHBondContact CB-O 3.42Å; R53-W63 WeakPolarHBondContact O-CA 3.33Å; R53-D64 WeakPolarHBondContact CD-O 3.37Å; R53-D64 WeakPolarHBondContact CG-O 3.35Å; R53-D64 PolarHBondContact NH1-O 3.39Å; R53-D64 IonicContact NH1-OD1 3.75Å; R53-K65 CarbonylContact C-O 3.57Å; R53-K65 WeakPolarHBondContact CA-O 3.4Å
54I97.7Very high96.1Very high2 Ų266.8 Ų66.81%0.0131%0.311CS..  trans-119.2-9.8-171.9-161.8178.7000112.7R7 L27 V52 W63 K65 V141 L143R7-I54 HydrophobicContact CB-CD1 4.16Å; R7-I54 WeakPolarHBondContact CD-O 3.43Å; R7-I54 PolarHBondContact NH1-O 3.02Å; L27-I54 HydrophobicContact CD2-CD1 4.32Å; L27-I54 HydrophobicContact CD2-CG2 3.9Å; V52-I54 HydrophobicContact CG1-CB 4.49Å; V52-I54 HydrophobicContact CG1-CG2 4.36Å; V52-I54 PolarHBondContact O-N 3.16Å; V52-I54 VanDerWaalsContact O-N 3.15Å; I54-W63 HydrophobicContact CG1-CZ3 4.08Å; I54-K65 PolarHBondContact N-O 3.32Å; I54-V141 HydrophobicContact CD1-CB 4.37Å; I54-V141 HydrophobicContact CD1-CG1 3.62Å; I54-V141 HydrophobicContact CG1-CB 4.44Å; I54-V141 HydrophobicContact CG1-CG1 3.63Å; I54-L143 HydrophobicContact CD1-CD1 3.81Å; I54-L143 HydrophobicContact CD1-CG 4.07Å; I54-L143 HydrophobicContact CG1-CD1 4.45Å
55F98.1Very high96.1Very high2 Ų268.5 Ų68.51%0.00932%0.319CS..BIsolated β-bridgetrans-103.4161.9177.5-58.4-84.6000111.5R7 L27 D64 K65 L67 L70 L72R7-F55 HydrophobicContact CG-CD1 4.05Å; R7-F55 HydrophobicContact CG-CE1 3.47Å; R7-F55 VanDerWaalsContact CG-CE1 3.47Å; R7-F55 HydrophobicContact CG-CZ 3.98Å; L27-F55 HydrophobicContact CD2-CE2 3.96Å; L27-F55 HydrophobicContact CD2-CZ 3.63Å; L27-F55 HydrophobicContact CG-CE2 4.25Å; L27-F55 HydrophobicContact CG-CZ 4.08Å; F55-D64 PolarHBondContact O-N 3.44Å; F55-K65 HydrophobicContact CB-CB 4.21Å; F55-K65 PolarHBondContact N-O 2.77Å; F55-K65 PolarHBondContact O-N 2.94Å; F55-K65 VanDerWaalsContact O-N 3.12Å; F55-L67 HydrophobicContact CE2-CB 3.78Å; F55-L67 HydrophobicContact CZ-CB 4.44Å; F55-L70 HydrophobicContact CB-CD1 3.47Å; F55-L70 VanDerWaalsContact CB-CD1 3.47Å; F55-L70 HydrophobicContact CD1-CD1 4.47Å; F55-L70 HydrophobicContact CD2-CD1 4.39Å; F55-L70 HydrophobicContact CG-CD1 3.88Å; F55-L72 HydrophobicContact CD1-CD1 3.74Å; F55-L72 HydrophobicContact CD2-CD1 4.09Å; F55-L72 HydrophobicContact CE1-CD1 3.49Å; F55-L72 VanDerWaalsContact CE1-CD1 3.49Å; F55-L72 HydrophobicContact CE2-CD1 3.89Å; F55-L72 HydrophobicContact CG-CD1 4.03Å; F55-L72 HydrophobicContact CZ-CD1 3.57Å
56E96Very high96.1Very high93 Ų9368.6 Ų68.644%0.43532%0.32SS..PPolyproline II helixtrans-76.8146.6174.9-64.9178.3178.500110.9K61 K62E56-K61 CarbonylContact C-O 3.52Å; E56-K61 VanDerWaalsContact CA-O 3.28Å; E56-K61 WeakPolarHBondContact CA-O 3.42Å; E56-K62 HydrophobicContact CG-CG 4.19Å
57G92.3Very high96Very high10 Ų1068.6 Ų68.610%0.10332%0.32CS..PPolyproline II helixtrans-77.6173.8168.500000112.5D59 G60 K61G57-D59 PolarHBondContact O-N 3.38Å; G57-G60 PolarHBondContact O-N 3.24Å; G57-K61 PolarHBondContact N-O 3.41Å
58E85.1Confident96Very high199 Ų19964 Ų6493%0.9331%0.307SS*.THydrogen-bonded Turntrans-61.7-24.4179.2-67.6-180167.700113.2G60E58-G60 VanDerWaalsContact C-N 3.29Å
59D90.2Very high96Very high121 Ų12164.1 Ų64.165%0.64731%0.312SS*.THydrogen-bonded Turntrans-86.45.4175.462.9-14.9000113.4G57 K61G57-D59 PolarHBondContact O-N 3.38Å; D59-K61 PolarHBondContact O-N 3.49Å; D59-K61 WeakPolarHBondContact OD1-CB 3.35Å; D59-K61 PolarHBondContact OD1-N 2.94Å; D59-K61 WeakPolarHBondContact OD2-CB 3.43Å
60G90.4Very high96Very high39 Ų3967.1 Ų67.140%0.40233%0.328SS..  trans74.68.2-173.800000113.6G57 E58 K62G57-G60 PolarHBondContact O-N 3.24Å; E58-G60 VanDerWaalsContact C-N 3.29Å; G60-K62 PolarHBondContact O-N 2.97Å; G60-K62 VanDerWaalsContact O-N 3.16Å
61K94Very high95.9Very high113 Ų11369.5 Ų69.549%0.49135%0.345SS..  trans-65.9117.5177-176-177.8171.7-156.60109.9E56 G57 D59 D64E56-K61 CarbonylContact C-O 3.52Å; E56-K61 VanDerWaalsContact CA-O 3.28Å; E56-K61 WeakPolarHBondContact CA-O 3.42Å; G57-K61 PolarHBondContact N-O 3.41Å; D59-K61 PolarHBondContact O-N 3.49Å; D59-K61 WeakPolarHBondContact OD1-CB 3.35Å; D59-K61 PolarHBondContact OD1-N 2.94Å; D59-K61 WeakPolarHBondContact OD2-CB 3.43Å; K61-D64 HydrophobicContact CB-CB 4.3Å; K61-D64 HydrophobicContact CD-CB 4.22Å; K61-D64 HydrophobicContact CG-CB 4.22Å; K61-D64 IonicContact NZ-OD1 2.66Å; K61-D64 PolarHBondContact NZ-OD1 3.1Å; K61-D64 WeakPolarHBondContact O-CB 3.11Å
62K94.5Very high95.9Very high135 Ų13566 Ų6659%0.58733%0.326SS*.THydrogen-bonded Turntrans-65.1148.4175.8-62.6-176.3177.9-178.10111E56 G60 D64E56-K62 HydrophobicContact CG-CG 4.19Å; G60-K62 PolarHBondContact O-N 2.97Å; G60-K62 VanDerWaalsContact O-N 3.16Å; K62-D64 VanDerWaalsContact C-N 3.32Å; K62-D64 PolarHBondContact O-N 3.2Å
63W97Very high96Very high144 Ų14466.4 Ų66.455%0.54533%0.326SS..THydrogen-bonded Turntrans61.834.7175.3-37113.6000113.9R53 I54 V141R53-W63 VanDerWaalsContact CB-O 3.31Å; R53-W63 WeakPolarHBondContact CB-O 3.42Å; R53-W63 WeakPolarHBondContact O-CA 3.33Å; I54-W63 HydrophobicContact CG1-CZ3 4.08Å; W63-V141 HydrophobicContact CH2-CG1 3.91Å; W63-V141 HydrophobicContact CH2-CG2 3.96Å; W63-V141 HydrophobicContact CZ3-CG1 3.77Å; W63-V141 HydrophobicContact CZ3-CG2 4.27Å
64D97.6Very high96Very high24 Ų2459.5 Ų59.513%0.12830%0.3CS..  trans-104.6-37.3-173.4-166.568.3000113.1R53 F55 K61 K62R53-D64 WeakPolarHBondContact CD-O 3.37Å; R53-D64 WeakPolarHBondContact CG-O 3.35Å; R53-D64 PolarHBondContact NH1-O 3.39Å; R53-D64 IonicContact NH1-OD1 3.75Å; F55-D64 PolarHBondContact O-N 3.44Å; K61-D64 HydrophobicContact CB-CB 4.3Å; K61-D64 HydrophobicContact CD-CB 4.22Å; K61-D64 HydrophobicContact CG-CB 4.22Å; K61-D64 IonicContact NZ-OD1 2.66Å; K61-D64 PolarHBondContact NZ-OD1 3.1Å; K61-D64 WeakPolarHBondContact O-CB 3.11Å; K62-D64 VanDerWaalsContact C-N 3.32Å; K62-D64 PolarHBondContact O-N 3.2Å
65K98.4Very high96.1Very high64 Ų6459.4 Ų59.428%0.27830%0.3SS..BIsolated β-bridgetrans-115.1144-173.2-59.6-66.5-177.9174.80112.6R53 I54 F55 D69 L70R53-K65 CarbonylContact C-O 3.57Å; R53-K65 WeakPolarHBondContact CA-O 3.4Å; I54-K65 PolarHBondContact N-O 3.32Å; F55-K65 HydrophobicContact CB-CB 4.21Å; F55-K65 PolarHBondContact N-O 2.77Å; F55-K65 PolarHBondContact O-N 2.94Å; F55-K65 VanDerWaalsContact O-N 3.12Å; K65-D69 HydrophobicContact CB-CB 4.19Å; K65-D69 HydrophobicContact CD-CB 3.89Å; K65-L70 HydrophobicContact CB-CD1 3.9Å; K65-L70 HydrophobicContact CB-CD2 4.21Å; K65-L70 HydrophobicContact CB-CG 3.84Å; K65-L70 HydrophobicContact CG-CD2 4.13Å; K65-L70 HydrophobicContact CG-CG 4.33Å
66S98.4Very high96.1Very high1 Ų159.3 Ų59.31%0.00730%0.299CS..  trans-88.3172.1168.667.80000111.9L50 V52 S68 D69 L70L50-S66 WeakPolarHBondContact O-CB 3.5Å; L50-S66 PolarHBondContact O-OG 3.13Å; V52-S66 VanDerWaalsContact O-CA 3.25Å; V52-S66 WeakPolarHBondContact O-CA 3.25Å; V52-S66 WeakPolarHBondContact O-CB 3.31Å; S66-S68 PolarHBondContact O-N 3.27Å; S66-S68 PolarHBondContact OG-N 2.67Å; S66-D69 WeakPolarHBondContact CB-OD2 3.33Å; S66-D69 PolarHBondContact N-OD2 3.01Å; S66-D69 PolarHBondContact O-N 2.91Å; S66-D69 PolarHBondContact OG-N 2.86Å; S66-D69 VanDerWaalsContact OG-N 3.17Å; S66-D69 PolarHBondContact OG-OD2 3.19Å; S66-L70 PolarHBondContact O-N 3.43Å
67L98.2Very high96.2Very high0 Ų055 Ų550%028%0.279CS..THydrogen-bonded Turntrans-60.3-36.1172.58295.2000110.7L27 L49 L50 F55 L70 S71 L72 L74 Y117L27-L67 HydrophobicContact CD1-CB 4.36Å; L27-L67 HydrophobicContact CD1-CD2 3.46Å; L27-L67 VanDerWaalsContact CD1-CD2 3.46Å; L27-L67 HydrophobicContact CG-CB 4.38Å; L27-L67 HydrophobicContact CG-CD2 4.04Å; L49-L67 WeakPolarHBondContact O-CD2 3.41Å; L50-L67 HydrophobicContact CD2-CD1 4.4Å; F55-L67 HydrophobicContact CE2-CB 3.78Å; F55-L67 HydrophobicContact CZ-CB 4.44Å; L67-L70 CarbonylContact O-C 3.57Å; L67-L70 PolarHBondContact O-N 3.4Å; L67-S71 PolarHBondContact O-N 3.31Å; L67-L72 HydrophobicContact CB-CB 4.2Å; L67-L72 WeakPolarHBondContact CD1-O 3.44Å; L67-L72 PolarHBondContact O-N 2.79Å; L67-L74 HydrophobicContact CD2-CB 4.48Å; L67-Y117 HydrophobicContact CD1-CD1 4.04Å; L67-Y117 HydrophobicContact CD1-CE1 3.35Å; L67-Y117 HydrophobicContact CD1-CE2 4.39Å; L67-Y117 PolarHBondContact O-OH 3.44Å
68S98.4Very high96.5Very high31 Ų3155.5 Ų55.522%0.21728%0.281CS..THydrogen-bonded Turntrans-70-40.9-178-53.50000111.7L50 S66 L70 S71L50-S68 WeakPolarHBondContact O-CB 3.31Å; L50-S68 PolarHBondContact O-OG 2.81Å; S66-S68 PolarHBondContact O-N 3.27Å; S66-S68 PolarHBondContact OG-N 2.67Å; S68-L70 PolarHBondContact O-N 3.41Å; S68-S71 PolarHBondContact O-N 2.71Å; S68-S71 VanDerWaalsContact O-N 3.13Å
69D97.9Very high97.2Very high89 Ų8948.5 Ų48.548%0.47625%0.248SC..THydrogen-bonded Turntrans-59-32.1177.2-63.6-48.8000112.1K65 S66K65-D69 HydrophobicContact CB-CB 4.19Å; K65-D69 HydrophobicContact CD-CB 3.89Å; S66-D69 WeakPolarHBondContact CB-OD2 3.33Å; S66-D69 PolarHBondContact N-OD2 3.01Å; S66-D69 PolarHBondContact O-N 2.91Å; S66-D69 PolarHBondContact OG-N 2.86Å; S66-D69 VanDerWaalsContact OG-N 3.17Å; S66-D69 PolarHBondContact OG-OD2 3.19Å
70L97.5Very high97.5Very high64 Ų6448.1 Ų48.134%0.33524%0.241SC..THydrogen-bonded Turntrans-100.83.8-177.5-63.7180000113.2F55 K65 S66 L67 S68 L72F55-L70 HydrophobicContact CB-CD1 3.47Å; F55-L70 VanDerWaalsContact CB-CD1 3.47Å; F55-L70 HydrophobicContact CD1-CD1 4.47Å; F55-L70 HydrophobicContact CD2-CD1 4.39Å; F55-L70 HydrophobicContact CG-CD1 3.88Å; K65-L70 HydrophobicContact CB-CD1 3.9Å; K65-L70 HydrophobicContact CB-CD2 4.21Å; K65-L70 HydrophobicContact CB-CG 3.84Å; K65-L70 HydrophobicContact CG-CD2 4.13Å; K65-L70 HydrophobicContact CG-CG 4.33Å; S66-L70 PolarHBondContact O-N 3.43Å; L67-L70 CarbonylContact O-C 3.57Å; L67-L70 PolarHBondContact O-N 3.4Å; S68-L70 PolarHBondContact O-N 3.41Å; L70-L72 HydrophobicContact CB-CD1 3.81Å; L70-L72 HydrophobicContact CB-CD2 4.31Å; L70-L72 HydrophobicContact CB-CG 3.61Å; L70-L72 HydrophobicContact CD1-CD1 3.9Å; L70-L72 PolarHBondContact O-N 2.78Å
71S98.1Very high97.9Very high57 Ų5748.9 Ų48.940%0.39924%0.238SC..THydrogen-bonded Turntrans49.842.2-174.1-65.50000113.5L67 S68 Y117 K118 L121L67-S71 PolarHBondContact O-N 3.31Å; S68-S71 PolarHBondContact O-N 2.71Å; S68-S71 VanDerWaalsContact O-N 3.13Å; S71-Y117 WeakPolarHBondContact CA-OH 3.21Å; S71-K118 PolarHBondContact OG-NZ 2.93Å; S71-L121 WeakPolarHBondContact O-CD1 3.43Å
72L98.5Very high98.1Very high25 Ų2545 Ų4513%0.13122%0.223CC..  trans-87.4168.8-179.8-62.4177.7000112.3K25 F55 L67 L70 Y117K25-L72 HydrophobicContact CB-CD2 4.19Å; K25-L72 HydrophobicContact CD-CD1 4.45Å; K25-L72 HydrophobicContact CD-CD2 4.17Å; K25-L72 HydrophobicContact CG-CD1 4.24Å; K25-L72 HydrophobicContact CG-CD2 4.09Å; F55-L72 HydrophobicContact CD1-CD1 3.74Å; F55-L72 HydrophobicContact CD2-CD1 4.09Å; F55-L72 HydrophobicContact CE1-CD1 3.49Å; F55-L72 VanDerWaalsContact CE1-CD1 3.49Å; F55-L72 HydrophobicContact CE2-CD1 3.89Å; F55-L72 HydrophobicContact CG-CD1 4.03Å; F55-L72 HydrophobicContact CZ-CD1 3.57Å; L67-L72 HydrophobicContact CB-CB 4.2Å; L67-L72 WeakPolarHBondContact CD1-O 3.44Å; L67-L72 PolarHBondContact O-N 2.79Å; L70-L72 HydrophobicContact CB-CD1 3.81Å; L70-L72 HydrophobicContact CB-CD2 4.31Å; L70-L72 HydrophobicContact CB-CG 3.61Å; L70-L72 HydrophobicContact CD1-CD1 3.9Å; L70-L72 PolarHBondContact O-N 2.78Å; L72-Y117 PolarHBondContact N-OH 2.83Å; L72-Y117 VanDerWaalsContact N-OH 3.13Å; L72-Y117 WeakPolarHBondContact O-CE1 3.17Å; L72-Y117 PolarHBondContact O-OH 2.8Å
73E98.9Very high98.2Very high37 Ų3739.1 Ų39.117%0.17320%0.197CC..EExtended strand (participates in β ladder)trans-89.3155.5-176.7-66.2-176.1115.400113I23 E24 K25 G26 L27 L121I23-E73 WeakPolarHBondContact CA-OE2 3.49Å; I23-E73 HydrophobicContact CB-CB 3.71Å; I23-E73 HydrophobicContact CG2-CB 3.67Å; E24-E73 PolarHBondContact N-OE2 2.98Å; K25-E73 PolarHBondContact O-N 2.81Å; G26-E73 CarbonylContact C-O 3.57Å; G26-E73 WeakPolarHBondContact CA-O 3.44Å; L27-E73 PolarHBondContact N-O 2.83Å; E73-L121 WeakPolarHBondContact CA-O 3.43Å; E73-L121 HydrophobicContact CG-CB 4.36Å; E73-L121 HydrophobicContact CG-CD2 3.81Å
74L98.9Very high98.3Very high0 Ų034 Ų340%019%0.185CC..EExtended strand (participates in β ladder)trans-129.2121.9176173.964.6000108.9L27 A29 L49 L67 L113 L121 K123L27-L74 HydrophobicContact CB-CD1 3.81Å; L27-L74 WeakPolarHBondContact O-CA 3.08Å; A29-L74 HydrophobicContact CB-CD1 4.1Å; L49-L74 HydrophobicContact CD1-CD2 4.4Å; L67-L74 HydrophobicContact CD2-CB 4.48Å; L74-L113 HydrophobicContact CD2-CD1 3.97Å; L74-L113 HydrophobicContact CD2-CD2 3.77Å; L74-L113 HydrophobicContact CD2-CG 4.45Å; L74-L121 PolarHBondContact N-O 3.17Å; L74-K123 PolarHBondContact O-N 2.95Å
75L98.9Very high98.1Very high0 Ų037.8 Ų37.80%020%0.201CC..EExtended strand (participates in β ladder)trans-103.4117.7169.3174.762.5000109A11 V13 S21 I23 L27 C28 A29 V77 K123A11-L75 HydrophobicContact CB-CD2 3.79Å; V13-L75 HydrophobicContact CG2-CD1 3.91Å; V13-L75 HydrophobicContact CG2-CD2 3.86Å; V13-L75 HydrophobicContact CG2-CG 4.31Å; S21-L75 WeakPolarHBondContact OG-CD1 3.36Å; I23-L75 HydrophobicContact CD1-CB 3.62Å; I23-L75 HydrophobicContact CG1-CB 3.88Å; I23-L75 HydrophobicContact CG2-CB 3.94Å; L27-L75 PolarHBondContact O-N 3.15Å; C28-L75 CarbonylContact C-O 3.58Å; C28-L75 WeakPolarHBondContact CA-O 3.27Å; A29-L75 PolarHBondContact N-O 3.03Å; L75-V77 HydrophobicContact CG-CG2 4.24Å; L75-K123 WeakPolarHBondContact CA-O 3.33Å; L75-K123 HydrophobicContact CD1-CB 3.93Å
76C98.9Very high97.9Very high0 Ų038.3 Ų38.30%021%0.212CC..EExtended strand (participates in β ladder)trans-100.4139.6172.5-67.70000110.6A29 I31 Y106 I110 K123 D124 G125A29-C76 WeakPolarHBondContact O-CA 3.38Å; I31-C76 HydrophobicContact CG1-CB 4.32Å; C76-Y106 VanDerWaalsContact C-OH 3.24Å; C76-Y106 WeakPolarHBondContact CB-OH 3.13Å; C76-Y106 PolarHBondContact O-OH 3.42Å; C76-I110 HydrophobicContact CB-CD1 3.45Å; C76-I110 VanDerWaalsContact CB-CD1 3.45Å; C76-K123 PolarHBondContact N-O 3.48Å; C76-D124 CarbonylContact O-C 3.58Å; C76-D124 WeakPolarHBondContact O-CA 3.31Å; C76-G125 PolarHBondContact O-N 3.24Å
77V98.8Very high97.6Very high1 Ų146.4 Ų46.41%0.00625%0.247CC..EExtended strand (participates in β ladder)trans-134.4127.7174.3-176.70000109.4V13 A29 L30 I31 L75 Q79 Y106 M131 V133V13-V77 HydrophobicContact CG2-CG2 3.87Å; A29-V77 PolarHBondContact O-N 2.95Å; L30-V77 CarbonylContact C-O 3.48Å; L30-V77 WeakPolarHBondContact CA-O 3.45Å; L30-V77 HydrophobicContact CD2-CB 3.98Å; L30-V77 HydrophobicContact CD2-CG1 4.42Å; I31-V77 PolarHBondContact N-O 3.39Å; L75-V77 HydrophobicContact CG-CG2 4.24Å; V77-Q79 PolarHBondContact O-N 3.02Å; V77-Y106 WeakPolarHBondContact CA-OH 3.41Å; V77-Y106 PolarHBondContact N-OH 3.24Å; V77-M131 HydrophobicContact CG1-CE 3.79Å; V77-M131 HydrophobicContact CG1-SD 4.06Å; V77-V133 HydrophobicContact CG1-CG2 4.08Å; V77-V133 HydrophobicContact CG2-CG1 4.47Å; V77-V133 HydrophobicContact CG2-CG2 4.13Å
78S98.5Very high97.4Very high22 Ų2249.2 Ų49.215%0.15428%0.276CS..EExtended strand (participates in β ladder)trans-64.5127.3175.561.50000111.3Y106 F127S78-Y106 PolarHBondContact N-OH 3.34Å; S78-F127 VanDerWaalsContact CB-CD2 3.48Å
79Q98.6Very high97.3Very high51 Ų5155.9 Ų55.924%0.23831%0.31CS..  trans-141.579.7-173.5-167.865.761.900112.3L30 I31 G32 V77 T81 L82L30-Q79 HydrophobicContact CB-CB 3.83Å; L30-Q79 HydrophobicContact CB-CG 4.11Å; L30-Q79 HydrophobicContact CD1-CG 4.35Å; I31-Q79 PolarHBondContact O-N 3.45Å; G32-Q79 WeakPolarHBondContact CA-O 3.38Å; V77-Q79 PolarHBondContact O-N 3.02Å; Q79-T81 PolarHBondContact NE2-OG1 3.48Å; Q79-T81 PolarHBondContact O-N 3.39Å; Q79-T81 VanDerWaalsContact O-N 3.13Å; Q79-L82 HydrophobicContact CB-CD1 4.33Å; Q79-L82 HydrophobicContact CB-CG 4.2Å; Q79-L82 HydrophobicContact CG-CD1 4.46Å; Q79-L82 HydrophobicContact CG-CD2 4.36Å; Q79-L82 HydrophobicContact CG-CG 3.9Å; Q79-L82 PolarHBondContact O-N 3.33Å
80F97.9Very high97.2Very high113 Ų11359.4 Ų59.450%0.49632%0.32SS..G310 helixtrans-60.2-25.6-179.678.5-83.1000113.5L82 H83 F93 S96F80-L82 PolarHBondContact O-N 3.49Å; F80-H83 PolarHBondContact O-N 3.22Å; F80-F93 HydrophobicContact CD2-CB 4.07Å; F80-F93 AromaticContact CD2-CD1 3.65Å; F80-F93 HydrophobicContact CD2-CD1 3.65Å; F80-F93 HydrophobicContact CD2-CD2 4.46Å; F80-F93 HydrophobicContact CD2-CE1 4.16Å; F80-F93 AromaticContact CD2-CG 3.81Å; F80-F93 HydrophobicContact CD2-CG 3.81Å; F80-F93 HydrophobicContact CE2-CB 4.13Å; F80-F93 AromaticContact CE2-CD1 3.48Å; F80-F93 HydrophobicContact CE2-CD1 3.48Å; F80-F93 VanDerWaalsContact CE2-CD1 3.48Å; F80-F93 AromaticContact CE2-CD2 3.71Å; F80-F93 HydrophobicContact CE2-CD2 3.71Å; F80-F93 AromaticContact CE2-CE1 3.66Å; F80-F93 HydrophobicContact CE2-CE1 3.66Å; F80-F93 AromaticContact CE2-CE2 3.88Å; F80-F93 HydrophobicContact CE2-CE2 3.88Å; F80-F93 AromaticContact CE2-CG 3.49Å; F80-F93 HydrophobicContact CE2-CG 3.49Å; F80-F93 VanDerWaalsContact CE2-CG 3.49Å; F80-F93 AromaticContact CE2-CZ 3.85Å; F80-F93 HydrophobicContact CE2-CZ 3.85Å; F80-F93 HydrophobicContact CZ-CE1 4.46Å; F80-F93 HydrophobicContact CZ-CZ 4.39Å; F80-S96 PolarHBondContact O-OG 3.44Å
81T97.7Very high97.2Very high56 Ų5660.8 Ų60.834%0.34433%0.328SS..G310 helixtrans-65.1-12.1-179.366.90000113.9Q79 H83 A84 F93Q79-T81 PolarHBondContact NE2-OG1 3.48Å; Q79-T81 PolarHBondContact O-N 3.39Å; Q79-T81 VanDerWaalsContact O-N 3.13Å; T81-H83 PolarHBondContact O-N 2.97Å; T81-A84 WeakPolarHBondContact O-CB 3.48Å; T81-A84 PolarHBondContact O-N 3.21Å; T81-F93 HydrophobicContact CG2-CE1 3.86Å; T81-F93 HydrophobicContact CG2-CZ 4.3Å
82L98.1Very high97.2Very high32 Ų3261.4 Ų61.417%0.16833%0.327CS..G310 helixtrans-66.1-16.2170.3-63.2-175.6000113.4R2 V4 L30 Q79 F80R2-L82 HydrophobicContact CB-CB 4.29Å; R2-L82 HydrophobicContact CB-CD1 4.45Å; R2-L82 WeakPolarHBondContact CD-O 3.49Å; R2-L82 PolarHBondContact NH1-O 2.98Å; V4-L82 HydrophobicContact CB-CD2 4.46Å; V4-L82 HydrophobicContact CG2-CD1 4.17Å; V4-L82 HydrophobicContact CG2-CD2 3.58Å; L30-L82 HydrophobicContact CB-CD1 4.24Å; L30-L82 VanDerWaalsContact O-CD1 3.26Å; L30-L82 WeakPolarHBondContact O-CD1 3.37Å; Q79-L82 HydrophobicContact CB-CD1 4.33Å; Q79-L82 HydrophobicContact CB-CG 4.2Å; Q79-L82 HydrophobicContact CG-CD1 4.46Å; Q79-L82 HydrophobicContact CG-CD2 4.36Å; Q79-L82 HydrophobicContact CG-CG 3.9Å; Q79-L82 PolarHBondContact O-N 3.33Å; F80-L82 PolarHBondContact O-N 3.49Å
83H97.9Very high97.1Very high11 Ų1163.3 Ų63.35%0.05133%0.334CS..G310 helixtrans-105.724.7171.8-69.4-76.3000112R2 G32 L33 G34 F80 T81 L95 S96R2-H83 VanDerWaalsContact CD-CE1 3.44Å; R2-H83 WeakPolarHBondContact CD-CE1 3.5Å; G32-H83 PolarHBondContact O-NE2 3.43Å; L33-H83 VanDerWaalsContact C-CD2 3.49Å; G34-H83 WeakPolarHBondContact CA-NE2 3.33Å; G34-H83 PolarHBondContact N-NE2 2.82Å; G34-H83 VanDerWaalsContact N-NE2 3.12Å; F80-H83 PolarHBondContact O-N 3.22Å; T81-H83 PolarHBondContact O-N 2.97Å; H83-L95 HydrophobicContact CB-CB 4.16Å; H83-S96 WeakPolarHBondContact CB-OG 3.2Å
84A97.3Very high97Very high35 Ų3566.2 Ų66.229%0.28935%0.347SS..  trans-64.5140.5171.700000111.5T81 L91 D92 F93T81-A84 WeakPolarHBondContact O-CB 3.48Å; T81-A84 PolarHBondContact O-N 3.21Å; A84-L91 HydrophobicContact CB-CD2 4.06Å; A84-D92 CarbonylContact C-O 3.52Å; A84-D92 WeakPolarHBondContact CA-O 3.41Å; A84-F93 HydrophobicContact CB-CD1 3.89Å; A84-F93 HydrophobicContact CB-CE1 3.63Å
85F94.7Very high96.9Very high104 Ų10469.7 Ų69.746%0.45637%0.365SS..EExtended strand (participates in β ladder)trans-118131.1168.3-179.9-95.9000108.8K87 D92 H94F85-K87 HydrophobicContact CE1-CB 4.37Å; F85-D92 PolarHBondContact N-O 3.03Å; F85-D92 PolarHBondContact O-N 2.95Å; F85-H94 AromaticContact CG-CE1 3.89Å
86C93.6Very high96.8Very high76 Ų7670.4 Ų70.451%0.51437%0.371SS..EExtended strand (participates in β ladder)trans-95.2108.9179.7-670000110.3G88C86-G88 WeakPolarHBondContact CB-O 3.21Å; C86-G88 PolarHBondContact O-N 2.94Å
87K91.8Very high96.8Very high170 Ų17071.9 Ų71.974%0.73938%0.377SS*.EExtended strand (participates in β ladder)trans-89.689.3166.6-169.5175-178.71770108.3F85 N89 K90F85-K87 HydrophobicContact CE1-CB 4.37Å; K87-N89 PolarHBondContact O-N 3.36Å; K87-K90 PolarHBondContact N-O 2.95Å; K87-K90 PolarHBondContact O-N 3.15Å
88G94.7Very high96.7Very high60 Ų6073.5 Ų73.562%0.61939%0.394SS*.THydrogen-bonded Turntrans68.6-123.3-162.900000109.4C86C86-G88 WeakPolarHBondContact CB-O 3.21Å; C86-G88 PolarHBondContact O-N 2.94Å
89N96.1Very high96.6Very high171 Ų17177.3 Ų77.391%0.91442%0.418SS*.THydrogen-bonded Turntrans-97-3.7175.9-61.6-22.4000113.4K87K87-N89 PolarHBondContact O-N 3.36Å
90K96.3Very high96.5Very high162 Ų16280 Ų8070%0.70444%0.438SS*.EExtended strand (participates in β ladder)trans-85126178.6-173.2179.6178.7-177.70109.6K87K87-K90 PolarHBondContact N-O 2.95Å; K87-K90 PolarHBondContact O-N 3.15Å
91L97Very high96.4Very high94 Ų9480 Ų8049%0.49244%0.44SS..EExtended strand (participates in β ladder)trans-74.1136.6172.4-60.8172.3000110.5A84 F93A84-L91 HydrophobicContact CB-CD2 4.06Å; L91-F93 HydrophobicContact CB-CE1 4.36Å; L91-F93 HydrophobicContact CB-CE2 3.99Å; L91-F93 HydrophobicContact CB-CZ 3.69Å; L91-F93 HydrophobicContact CD1-CZ 4.02Å; L91-F93 HydrophobicContact CG-CZ 4.44Å
92D97Very high96.4Very high70 Ų7077.7 Ų77.737%0.37443%0.426SS..EExtended strand (participates in β ladder)trans-127.9146.2170.5-170.8-67.6000108.2A84 F85 H94A84-D92 CarbonylContact C-O 3.52Å; A84-D92 WeakPolarHBondContact CA-O 3.41Å; F85-D92 PolarHBondContact N-O 3.03Å; F85-D92 PolarHBondContact O-N 2.95Å; D92-H94 VanDerWaalsContact OD1-CB 3.29Å; D92-H94 WeakPolarHBondContact OD1-CB 3.26Å; D92-H94 IonicContact OD1-CE1 3.6Å; D92-H94 IonicContact OD1-CG 3.67Å; D92-H94 VanDerWaalsContact OD1-CG 3.31Å; D92-H94 PolarHBondContact OD1-N 3.33Å; D92-H94 IonicContact OD1-ND1 3.32Å; D92-H94 PolarHBondContact OD1-ND1 2.86Å
93F97.1Very high96.4Very high64 Ų6478.6 Ų78.628%0.28144%0.436SS..  trans-125.521.5-174-53.2-81.4000113F80 T81 A84 L91 L95 S96F80-F93 HydrophobicContact CD2-CB 4.07Å; F80-F93 AromaticContact CD2-CD1 3.65Å; F80-F93 HydrophobicContact CD2-CD1 3.65Å; F80-F93 HydrophobicContact CD2-CD2 4.46Å; F80-F93 HydrophobicContact CD2-CE1 4.16Å; F80-F93 AromaticContact CD2-CG 3.81Å; F80-F93 HydrophobicContact CD2-CG 3.81Å; F80-F93 HydrophobicContact CE2-CB 4.13Å; F80-F93 AromaticContact CE2-CD1 3.48Å; F80-F93 HydrophobicContact CE2-CD1 3.48Å; F80-F93 VanDerWaalsContact CE2-CD1 3.48Å; F80-F93 AromaticContact CE2-CD2 3.71Å; F80-F93 HydrophobicContact CE2-CD2 3.71Å; F80-F93 AromaticContact CE2-CE1 3.66Å; F80-F93 HydrophobicContact CE2-CE1 3.66Å; F80-F93 AromaticContact CE2-CE2 3.88Å; F80-F93 HydrophobicContact CE2-CE2 3.88Å; F80-F93 AromaticContact CE2-CG 3.49Å; F80-F93 HydrophobicContact CE2-CG 3.49Å; F80-F93 VanDerWaalsContact CE2-CG 3.49Å; F80-F93 AromaticContact CE2-CZ 3.85Å; F80-F93 HydrophobicContact CE2-CZ 3.85Å; F80-F93 HydrophobicContact CZ-CE1 4.46Å; F80-F93 HydrophobicContact CZ-CZ 4.39Å; T81-F93 HydrophobicContact CG2-CE1 3.86Å; T81-F93 HydrophobicContact CG2-CZ 4.3Å; A84-F93 HydrophobicContact CB-CD1 3.89Å; A84-F93 HydrophobicContact CB-CE1 3.63Å; L91-F93 HydrophobicContact CB-CE1 4.36Å; L91-F93 HydrophobicContact CB-CE2 3.99Å; L91-F93 HydrophobicContact CB-CZ 3.69Å; L91-F93 HydrophobicContact CD1-CZ 4.02Å; L91-F93 HydrophobicContact CG-CZ 4.44Å; F93-L95 PolarHBondContact O-N 3.5Å; F93-S96 VanDerWaalsContact O-CB 3.29Å; F93-S96 WeakPolarHBondContact O-CB 3.47Å; F93-S96 PolarHBondContact O-N 3.29Å; F93-S96 PolarHBondContact O-OG 3.41Å
94H96.4Very high96.4Very high99 Ų9984.6 Ų84.646%0.45846%0.464SS..THydrogen-bonded Turntrans-57.1-18.1-179.168.8-80.7000114.9F85 D92F85-H94 AromaticContact CG-CE1 3.89Å; D92-H94 VanDerWaalsContact OD1-CB 3.29Å; D92-H94 WeakPolarHBondContact OD1-CB 3.26Å; D92-H94 IonicContact OD1-CE1 3.6Å; D92-H94 IonicContact OD1-CG 3.67Å; D92-H94 VanDerWaalsContact OD1-CG 3.31Å; D92-H94 PolarHBondContact OD1-N 3.33Å; D92-H94 IonicContact OD1-ND1 3.32Å; D92-H94 PolarHBondContact OD1-ND1 2.86Å
95L97.3Very high96.5Very high72 Ų7284.7 Ų84.738%0.37746%0.458SS..THydrogen-bonded Turntrans-83.4-11.2175.6-60.9178000113.3G34 R35 H83 F93G34-L95 CarbonylContact C-O 3.58Å; G34-L95 WeakPolarHBondContact CA-O 3.33Å; R35-L95 PolarHBondContact N-O 2.96Å; H83-L95 HydrophobicContact CB-CB 4.16Å; F93-L95 PolarHBondContact O-N 3.5Å
96S97.9Very high96.7Very high16 Ų1679.9 Ų79.911%0.11244%0.437CS..BIsolated β-bridgetrans-78148.8176.6-550000111L33 F80 H83 F93L33-S96 WeakPolarHBondContact O-CA 3.46Å; F80-S96 PolarHBondContact O-OG 3.44Å; H83-S96 WeakPolarHBondContact CB-OG 3.2Å; F93-S96 VanDerWaalsContact O-CB 3.29Å; F93-S96 WeakPolarHBondContact O-CB 3.47Å; F93-S96 PolarHBondContact O-N 3.29Å; F93-S96 PolarHBondContact O-OG 3.41Å
97K97.9Very high96.9Very high30 Ų3082.9 Ų82.913%0.1344%0.441CS..PPolyproline II helixtrans-63.5141.8168-174161.4-81-70.60110L33 R35 E101 A102 F105L33-K97 HydrophobicContact CB-CB 4.07Å; L33-K97 PolarHBondContact O-N 3.41Å; R35-K97 PolarHBondContact O-NZ 3.07Å; R35-K97 VanDerWaalsContact O-NZ 3.17Å; K97-E101 HydrophobicContact CD-CB 3.88Å; K97-E101 HydrophobicContact CG-CB 3.71Å; K97-E101 IonicContact NZ-OE2 3.31Å; K97-E101 PolarHBondContact NZ-OE2 3.13Å; K97-A102 HydrophobicContact CB-CB 4.16Å; K97-A102 HydrophobicContact CG-CB 4.13Å; K97-F105 HydrophobicContact CD-CB 4.2Å; K97-F105 HydrophobicContact CD-CD2 4.32Å; K97-F105 HydrophobicContact CD-CG 4.34Å
98G97.1Very high97.2Very high35 Ų3577.6 Ų77.636%0.36143%0.429SS..PPolyproline II helixtrans-62151.1179.300000111.7T100 E101 A102G98-T100 PolarHBondContact O-N 2.83Å; G98-E101 PolarHBondContact O-N 3.23Å; G98-A102 WeakPolarHBondContact O-CB 3.35Å; G98-A102 PolarHBondContact O-N 2.78Å
99P95.5Very high97.4Very high103 Ų10374.9 Ų74.967%0.66940%0.4SS*.Hα-helixtrans-59-40.2-166.221.3-33.2000114.2A102 S103P99-A102 PolarHBondContact O-N 2.78Å; P99-S103 WeakPolarHBondContact O-CB 3.46Å; P99-S103 PolarHBondContact O-N 2.84Å
100T96.1Very high97.5Very high107 Ų10766.8 Ų66.866%0.65636%0.357SS*.Hα-helixtrans-64.6-55.5178.6-490000111.4G98 A102 S103 E104G98-T100 PolarHBondContact O-N 2.83Å; T100-A102 VanDerWaalsContact C-N 3.26Å; T100-A102 PolarHBondContact O-N 2.97Å; T100-S103 PolarHBondContact O-N 3.21Å; T100-E104 PolarHBondContact O-N 3.37Å
101E97.4Very high97.6Very high112 Ų11262.4 Ų62.452%0.52334%0.341SS..Hα-helixtrans-61-37.5176.7-67.1-179-163.900111.8K97 G98 S103 E104 F105K97-E101 HydrophobicContact CD-CB 3.88Å; K97-E101 HydrophobicContact CG-CB 3.71Å; K97-E101 IonicContact NZ-OE2 3.31Å; K97-E101 PolarHBondContact NZ-OE2 3.13Å; G98-E101 PolarHBondContact O-N 3.23Å; E101-S103 VanDerWaalsContact C-N 3.33Å; E101-S103 PolarHBondContact O-N 2.86Å; E101-E104 PolarHBondContact O-N 2.93Å; E101-F105 WeakPolarHBondContact O-CB 3.47Å; E101-F105 PolarHBondContact O-N 3.05Å
102A98.1Very high97.7Very high8 Ų860.3 Ų60.37%0.06633%0.329CS..Hα-helixtrans-64.8-38.5179.800000111.3L33 K97 G98 P99 T100 Y106 F127L33-A102 HydrophobicContact CD1-CB 4.04Å; L33-A102 VanDerWaalsContact CD1-O 3.27Å; L33-A102 WeakPolarHBondContact CD1-O 3.31Å; K97-A102 HydrophobicContact CB-CB 4.16Å; K97-A102 HydrophobicContact CG-CB 4.13Å; G98-A102 WeakPolarHBondContact O-CB 3.35Å; G98-A102 PolarHBondContact O-N 2.78Å; P99-A102 PolarHBondContact O-N 2.78Å; T100-A102 VanDerWaalsContact C-N 3.26Å; T100-A102 PolarHBondContact O-N 2.97Å; A102-Y106 WeakPolarHBondContact O-CB 3.44Å; A102-Y106 PolarHBondContact O-N 2.85Å; A102-F127 HydrophobicContact CB-CE2 4.41Å; A102-F127 HydrophobicContact CB-CZ 3.87Å
103S98Very high97.8Very high52 Ų5257 Ų5736%0.36431%0.311SS..Hα-helixtrans-63.7-48.5177.5-173.30000111.6P99 T100 E101 Y106 K107P99-S103 WeakPolarHBondContact O-CB 3.46Å; P99-S103 PolarHBondContact O-N 2.84Å; T100-S103 PolarHBondContact O-N 3.21Å; E101-S103 VanDerWaalsContact C-N 3.33Å; E101-S103 PolarHBondContact O-N 2.86Å; S103-Y106 PolarHBondContact O-N 2.81Å; S103-K107 WeakPolarHBondContact O-CB 3.49Å; S103-K107 PolarHBondContact O-N 3.48Å
104E97.9Very high97.9Very high137 Ų13758 Ų5864%0.6431%0.313SS*.Hα-helixtrans-63.6-45.8178.3-67176.7175.200111.5T100 E101 K107 A108T100-E104 PolarHBondContact O-N 3.37Å; E101-E104 PolarHBondContact O-N 2.93Å; E104-K107 PolarHBondContact O-N 3.12Å; E104-A108 PolarHBondContact O-N 3.25Å
105F98.5Very high98Very high37 Ų3759 Ų5916%0.16233%0.326CS..Hα-helixtrans-64.8-41.8179.3-164.5-72.4000111.8M1 L33 D37 N38 A42 K97 E101 A108 F109M1-F105 HydrophobicContact CE-CD1 4.4Å; M1-F105 HydrophobicContact CE-CE1 3.87Å; L33-F105 HydrophobicContact CD1-CB 4.18Å; L33-F105 HydrophobicContact CD1-CD1 4.04Å; L33-F105 HydrophobicContact CD1-CG 4.47Å; L33-F105 HydrophobicContact CD2-CD1 3.97Å; L33-F105 HydrophobicContact CD2-CE1 4.25Å; D37-F105 HydrophobicContact CB-CZ 4.25Å; D37-F105 WeakPolarHBondContact O-CE2 3.13Å; N38-F105 WeakPolarHBondContact O-CZ 3.38Å; A42-F105 HydrophobicContact CB-CE1 3.95Å; A42-F105 HydrophobicContact CB-CZ 4.15Å; K97-F105 HydrophobicContact CD-CB 4.2Å; K97-F105 HydrophobicContact CD-CD2 4.32Å; K97-F105 HydrophobicContact CD-CG 4.34Å; E101-F105 WeakPolarHBondContact O-CB 3.47Å; E101-F105 PolarHBondContact O-N 3.05Å; F105-A108 PolarHBondContact O-N 2.78Å; F105-F109 WeakPolarHBondContact O-CB 3.29Å; F105-F109 PolarHBondContact O-N 2.58Å
106Y98.7Very high98Very high3 Ų360.3 Ų60.31%0.01233%0.329CS..Hα-helixtrans-63.7-44.5177.2-172.2-110.4000111.5I31 C76 V77 S78 A102 S103 A108 F109 I110 D124 F127I31-Y106 HydrophobicContact CB-CE2 3.91Å; I31-Y106 HydrophobicContact CG1-CE2 4.2Å; I31-Y106 HydrophobicContact CG2-CD2 4.38Å; I31-Y106 HydrophobicContact CG2-CE2 4.14Å; C76-Y106 VanDerWaalsContact C-OH 3.24Å; C76-Y106 WeakPolarHBondContact CB-OH 3.13Å; C76-Y106 PolarHBondContact O-OH 3.42Å; V77-Y106 WeakPolarHBondContact CA-OH 3.41Å; V77-Y106 PolarHBondContact N-OH 3.24Å; S78-Y106 PolarHBondContact N-OH 3.34Å; A102-Y106 WeakPolarHBondContact O-CB 3.44Å; A102-Y106 PolarHBondContact O-N 2.85Å; S103-Y106 PolarHBondContact O-N 2.81Å; Y106-A108 VanDerWaalsContact C-N 3.35Å; Y106-A108 PolarHBondContact O-N 3.3Å; Y106-F109 HydrophobicContact CD2-CD1 4.32Å; Y106-F109 HydrophobicContact CE2-CD1 4.26Å; Y106-F109 WeakPolarHBondContact O-CB 3.49Å; Y106-F109 PolarHBondContact O-N 3.15Å; Y106-F109 VanDerWaalsContact O-N 3.15Å; Y106-I110 HydrophobicContact CD1-CG1 4.21Å; Y106-I110 HydrophobicContact CE1-CD1 4.23Å; Y106-I110 HydrophobicContact CE1-CG1 3.87Å; Y106-I110 HydrophobicContact CE2-CD1 4.28Å; Y106-I110 HydrophobicContact CE2-CG1 4.43Å; Y106-I110 WeakPolarHBondContact O-CG1 3.44Å; Y106-I110 PolarHBondContact O-N 3.3Å; Y106-D124 VanDerWaalsContact CE1-OD1 3.28Å; Y106-D124 WeakPolarHBondContact CE1-OD1 3.26Å; Y106-D124 PolarHBondContact OH-OD1 3.06Å; Y106-D124 VanDerWaalsContact OH-OD1 3.13Å; Y106-F127 HydrophobicContact CD1-CB 4.42Å; Y106-F127 AromaticContact CD1-CD2 3.61Å; Y106-F127 HydrophobicContact CD1-CD2 3.61Å; Y106-F127 HydrophobicContact CD1-CE2 4.39Å; Y106-F127 HydrophobicContact CD1-CG 4.43Å; Y106-F127 HydrophobicContact CE1-CD2 4.31Å; Y106-F127 AromaticContact CG-CD2 3.87Å; Y106-F127 HydrophobicContact CG-CD2 3.87Å; Y106-F127 HydrophobicContact CG-CE2 4.2Å
107K98.3Very high98.1Very high139 Ų13961.2 Ų61.260%0.60433%0.33SS*.Hα-helixtrans-57.8-48175.4-176.8179.2177.5-178.20111.3S103 E104 F109 I110 D111S103-K107 WeakPolarHBondContact O-CB 3.49Å; S103-K107 PolarHBondContact O-N 3.48Å; E104-K107 PolarHBondContact O-N 3.12Å; K107-F109 VanDerWaalsContact C-N 3.29Å; K107-F109 PolarHBondContact O-N 3.11Å; K107-I110 PolarHBondContact O-N 3.22Å; K107-D111 PolarHBondContact O-N 3.07Å
108A98.5Very high98.1Very high59 Ų5963.4 Ų63.449%0.48834%0.34SS..Hα-helixtrans-60.4-38.1176.600000112.6E104 F105 Y106 D111 Q112E104-A108 PolarHBondContact O-N 3.25Å; F105-A108 PolarHBondContact O-N 2.78Å; Y106-A108 VanDerWaalsContact C-N 3.35Å; Y106-A108 PolarHBondContact O-N 3.3Å; A108-D111 PolarHBondContact O-N 3.11Å; A108-Q112 WeakPolarHBondContact O-CB 3.5Å; A108-Q112 PolarHBondContact O-N 2.91Å
109F98.7Very high98.1Very high2 Ų265.4 Ų65.41%0.00935%0.346CS..Hα-helixtrans-63.3-44.7174.4167-96.8000112.6M1 I31 A42 I45 V46 L49 F105 Y106 K107 Q112 L113M1-F109 HydrophobicContact CE-CB 4.21Å; M1-F109 HydrophobicContact CE-CD1 4.45Å; M1-F109 HydrophobicContact CE-CD2 3.51Å; M1-F109 HydrophobicContact CE-CE2 3.9Å; M1-F109 HydrophobicContact CE-CG 3.8Å; M1-F109 HydrophobicContact SD-CD2 4.15Å; M1-F109 HydrophobicContact SD-CE2 4.1Å; I31-F109 HydrophobicContact CD1-CE1 4.07Å; I31-F109 HydrophobicContact CD1-CZ 3.97Å; I31-F109 HydrophobicContact CG1-CE1 3.86Å; I31-F109 HydrophobicContact CG1-CZ 4.27Å; I31-F109 HydrophobicContact CG2-CD1 4.39Å; I31-F109 HydrophobicContact CG2-CE1 4.02Å; I31-F109 HydrophobicContact CG2-CZ 4.28Å; A42-F109 HydrophobicContact CB-CD2 4.18Å; I45-F109 HydrophobicContact CB-CE2 4.19Å; I45-F109 HydrophobicContact CG2-CE2 3.81Å; I45-F109 HydrophobicContact CG2-CZ 3.96Å; V46-F109 HydrophobicContact CG2-CD2 3.7Å; V46-F109 HydrophobicContact CG2-CE2 3.51Å; V46-F109 HydrophobicContact CG2-CZ 4.42Å; L49-F109 HydrophobicContact CD1-CZ 3.81Å; F105-F109 WeakPolarHBondContact O-CB 3.29Å; F105-F109 PolarHBondContact O-N 2.58Å; Y106-F109 HydrophobicContact CD2-CD1 4.32Å; Y106-F109 HydrophobicContact CE2-CD1 4.26Å; Y106-F109 WeakPolarHBondContact O-CB 3.49Å; Y106-F109 PolarHBondContact O-N 3.15Å; Y106-F109 VanDerWaalsContact O-N 3.15Å; K107-F109 VanDerWaalsContact C-N 3.29Å; K107-F109 PolarHBondContact O-N 3.11Å; F109-Q112 WeakPolarHBondContact O-CB 3.48Å; F109-Q112 PolarHBondContact O-N 3.12Å; F109-L113 HydrophobicContact CD1-CD1 4.12Å; F109-L113 HydrophobicContact CE1-CD1 3.46Å; F109-L113 VanDerWaalsContact CE1-CD1 3.46Å; F109-L113 HydrophobicContact CE2-CD1 4.27Å; F109-L113 HydrophobicContact CZ-CD1 3.57Å; F109-L113 HydrophobicContact CZ-CG 4.34Å; F109-L113 PolarHBondContact O-N 2.97Å
110I98.8Very high98.3Very high2 Ų266 Ų661%0.0134%0.34CS..Hα-helixtrans-64.4-43.5176.1-64-61.4000111.1C76 Y106 K107 Q112 L113 R114C76-I110 HydrophobicContact CB-CD1 3.45Å; C76-I110 VanDerWaalsContact CB-CD1 3.45Å; Y106-I110 HydrophobicContact CD1-CG1 4.21Å; Y106-I110 HydrophobicContact CE1-CD1 4.23Å; Y106-I110 HydrophobicContact CE1-CG1 3.87Å; Y106-I110 HydrophobicContact CE2-CD1 4.28Å; Y106-I110 HydrophobicContact CE2-CG1 4.43Å; Y106-I110 WeakPolarHBondContact O-CG1 3.44Å; Y106-I110 PolarHBondContact O-N 3.3Å; K107-I110 PolarHBondContact O-N 3.22Å; I110-Q112 VanDerWaalsContact C-N 3.28Å; I110-Q112 PolarHBondContact O-N 3.35Å; I110-L113 HydrophobicContact CD1-CD1 4.37Å; I110-L113 WeakPolarHBondContact O-CB 3.19Å; I110-L113 PolarHBondContact O-N 2.77Å; I110-R114 WeakPolarHBondContact O-CG 3.44Å; I110-R114 PolarHBondContact O-N 2.7Å
111D98.6Very high98.4Very high69 Ų6962.2 Ų62.237%0.36932%0.316SS..Hα-helixtrans-63.1-36.2177.2-70.5-21.9000111.5K107 A108 R114 T115K107-D111 PolarHBondContact O-N 3.07Å; A108-D111 PolarHBondContact O-N 3.11Å; D111-R114 PolarHBondContact O-N 3.27Å; D111-R114 IonicContact OD1-NH1 3.78Å; D111-T115 WeakPolarHBondContact O-CB 3.25Å; D111-T115 PolarHBondContact O-N 3.18Å; D111-T115 PolarHBondContact O-OG1 2.82Å
112Q98.7Very high98.5Very high51 Ų5157 Ų5724%0.23829%0.291CS..Hα-helixtrans-65-42.9173.5-168.6-177.727.800112.3V46 A108 F109 I110 T115 K116V46-Q112 HydrophobicContact CG2-CB 4.44Å; V46-Q112 HydrophobicContact CG2-CG 4.28Å; A108-Q112 WeakPolarHBondContact O-CB 3.5Å; A108-Q112 PolarHBondContact O-N 2.91Å; F109-Q112 WeakPolarHBondContact O-CB 3.48Å; F109-Q112 PolarHBondContact O-N 3.12Å; I110-Q112 VanDerWaalsContact C-N 3.28Å; I110-Q112 PolarHBondContact O-N 3.35Å; Q112-T115 PolarHBondContact O-N 2.87Å; Q112-K116 HydrophobicContact CG-CD 4.44Å; Q112-K116 WeakPolarHBondContact O-CB 3.13Å; Q112-K116 WeakPolarHBondContact O-CG 2.78Å; Q112-K116 PolarHBondContact O-N 3.06Å
113L98.7Very high98.5Very high0 Ų059.7 Ų59.70%030%0.301CS..Hα-helixtrans-59-48.3173.8-82.6164.8000111.4V46 L49 L50 L74 F109 I110 T115 K116 Y117 V122V46-L113 HydrophobicContact CB-CD2 4.26Å; V46-L113 HydrophobicContact CG1-CD2 3.9Å; V46-L113 HydrophobicContact CG1-CG 4.36Å; V46-L113 HydrophobicContact CG2-CD2 4.05Å; V46-L113 HydrophobicContact CG2-CG 3.85Å; L49-L113 HydrophobicContact CD1-CD1 4.38Å; L49-L113 HydrophobicContact CD1-CD2 4.35Å; L50-L113 HydrophobicContact CD1-CD2 4.47Å; L50-L113 HydrophobicContact CD2-CD2 4.05Å; L50-L113 HydrophobicContact CG-CD2 4.11Å; L74-L113 HydrophobicContact CD2-CD1 3.97Å; L74-L113 HydrophobicContact CD2-CD2 3.77Å; L74-L113 HydrophobicContact CD2-CG 4.45Å; F109-L113 HydrophobicContact CD1-CD1 4.12Å; F109-L113 HydrophobicContact CE1-CD1 3.46Å; F109-L113 VanDerWaalsContact CE1-CD1 3.46Å; F109-L113 HydrophobicContact CE2-CD1 4.27Å; F109-L113 HydrophobicContact CZ-CD1 3.57Å; F109-L113 HydrophobicContact CZ-CG 4.34Å; F109-L113 PolarHBondContact O-N 2.97Å; I110-L113 HydrophobicContact CD1-CD1 4.37Å; I110-L113 WeakPolarHBondContact O-CB 3.19Å; I110-L113 PolarHBondContact O-N 2.77Å; L113-T115 VanDerWaalsContact C-N 3.31Å; L113-T115 PolarHBondContact O-N 3.35Å; L113-K116 PolarHBondContact O-N 3.27Å; L113-Y117 WeakPolarHBondContact O-CB 3.41Å; L113-Y117 PolarHBondContact O-N 2.92Å; L113-Y117 VanDerWaalsContact O-N 3.1Å; L113-V122 HydrophobicContact CB-CG1 3.93Å; L113-V122 HydrophobicContact CB-CG2 4.32Å; L113-V122 HydrophobicContact CD1-CG1 4.48Å
114R98.6Very high98.5Very high85 Ų8559.1 Ų59.132%0.32129%0.294SS..Hα-helixtrans-59.5-42.5178.2-73176.2172.6154.91.8111.9I110 D111 P119 V122I110-R114 WeakPolarHBondContact O-CG 3.44Å; I110-R114 PolarHBondContact O-N 2.7Å; D111-R114 PolarHBondContact O-N 3.27Å; D111-R114 IonicContact OD1-NH1 3.78Å; R114-P119 HydrophobicContact CB-CB 4.15Å; R114-P119 HydrophobicContact CB-CG 4.36Å; R114-P119 HydrophobicContact CG-CB 4.37Å; R114-P119 WeakPolarHBondContact O-CD 3.39Å; R114-V122 HydrophobicContact CG-CB 3.84Å; R114-V122 HydrophobicContact CG-CG1 4.04Å; R114-V122 HydrophobicContact CG-CG2 4.44Å
115T98.4Very high98.5Very high120 Ų12053.2 Ų53.274%0.73627%0.27SS*.Hα-helixtrans-66.7-40179.6-58.70000112.5D111 Q112 L113D111-T115 WeakPolarHBondContact O-CB 3.25Å; D111-T115 PolarHBondContact O-N 3.18Å; D111-T115 PolarHBondContact O-OG1 2.82Å; Q112-T115 PolarHBondContact O-N 2.87Å; L113-T115 VanDerWaalsContact C-N 3.31Å; L113-T115 PolarHBondContact O-N 3.35Å
116K98.4Very high98.4Very high99 Ų9955.7 Ų55.743%0.4329%0.285SS..Hα-helixtrans-85.6-8.5-176.4-70.2-166.5179.8-172.90114.6D43 V46 L50 Q112 L113D43-K116 IonicContact OD1-NZ 3.52Å; D43-K116 PolarHBondContact OD1-NZ 2.99Å; V46-K116 HydrophobicContact CG1-CB 4.47Å; V46-K116 HydrophobicContact CG1-CD 3.85Å; L50-K116 HydrophobicContact CD1-CB 3.86Å; Q112-K116 HydrophobicContact CG-CD 4.44Å; Q112-K116 WeakPolarHBondContact O-CB 3.13Å; Q112-K116 WeakPolarHBondContact O-CG 2.78Å; Q112-K116 PolarHBondContact O-N 3.06Å; L113-K116 PolarHBondContact O-N 3.27Å
117Y98.6Very high98.4Very high35 Ų3558.9 Ų58.914%0.13730%0.299CS..SBendtrans-128.5-115.2-177.6-176.9-137.7000111.4L50 L67 S71 L72 L113 L121 V122L50-Y117 HydrophobicContact CD2-CD1 3.97Å; L50-Y117 HydrophobicContact CD2-CG 3.8Å; L67-Y117 HydrophobicContact CD1-CD1 4.04Å; L67-Y117 HydrophobicContact CD1-CE1 3.35Å; L67-Y117 HydrophobicContact CD1-CE2 4.39Å; L67-Y117 PolarHBondContact O-OH 3.44Å; S71-Y117 WeakPolarHBondContact CA-OH 3.21Å; L72-Y117 PolarHBondContact N-OH 2.83Å; L72-Y117 VanDerWaalsContact N-OH 3.13Å; L72-Y117 WeakPolarHBondContact O-CE1 3.17Å; L72-Y117 PolarHBondContact O-OH 2.8Å; L113-Y117 WeakPolarHBondContact O-CB 3.41Å; L113-Y117 PolarHBondContact O-N 2.92Å; L113-Y117 VanDerWaalsContact O-N 3.1Å; Y117-L121 HydrophobicContact CD1-CB 4.4Å; Y117-L121 HydrophobicContact CE1-CB 3.73Å; Y117-L121 HydrophobicContact CE1-CD1 3.95Å; Y117-L121 HydrophobicContact CE1-CG 4.49Å; Y117-L121 WeakPolarHBondContact OH-CD1 3.3Å; Y117-V122 HydrophobicContact CD1-CG2 3.91Å
118K98.1Very high98.2Very high77 Ų7755.7 Ų55.734%0.33531%0.305SS..  trans-135.8111.5179.3-71.5179.4180176.90107.2S71 E120 L121 V122S71-K118 PolarHBondContact OG-NZ 2.93Å; K118-E120 PolarHBondContact O-N 3.36Å; K118-E120 VanDerWaalsContact O-N 3.12Å; K118-L121 HydrophobicContact CB-CB 4.23Å; K118-L121 HydrophobicContact CB-CD1 4Å; K118-L121 HydrophobicContact CB-CG 4Å; K118-L121 HydrophobicContact CD-CD1 3.65Å; K118-L121 HydrophobicContact CD-CG 4.4Å; K118-L121 HydrophobicContact CG-CD1 4.43Å; K118-L121 PolarHBondContact O-N 3.46Å; K118-V122 PolarHBondContact O-N 2.94Å
119P98.3Very high98.1Very high77 Ų7754.2 Ų54.250%0.529%0.293SS..G310 helixtrans-53.2-36.4-172.3-28.434.2000114.1R114 L121 V122R114-P119 HydrophobicContact CB-CB 4.15Å; R114-P119 HydrophobicContact CB-CG 4.36Å; R114-P119 HydrophobicContact CG-CB 4.37Å; R114-P119 WeakPolarHBondContact O-CD 3.39Å; P119-L121 VanDerWaalsContact C-N 3.31Å; P119-L121 PolarHBondContact O-N 2.82Å; P119-V122 PolarHBondContact O-N 3.08Å
120E98.3Very high98.1Very high114 Ų11463.2 Ų63.253%0.53333%0.329SS..G310 helixtrans-69.4-24.7-179.269.9-78.4-173.400113.9K118 K123K118-E120 PolarHBondContact O-N 3.36Å; K118-E120 VanDerWaalsContact O-N 3.12Å; E120-K123 WeakPolarHBondContact O-CE 3.36Å; E120-K123 PolarHBondContact O-NZ 2.89Å
121L98.7Very high98Very high29 Ų2964.7 Ų64.715%0.15234%0.336CS..G310 helixtrans-93.7-6.1179.9-58.4-175.7000113.1S71 E73 L74 Y117 K118 P119S71-L121 WeakPolarHBondContact O-CD1 3.43Å; E73-L121 WeakPolarHBondContact CA-O 3.43Å; E73-L121 HydrophobicContact CG-CB 4.36Å; E73-L121 HydrophobicContact CG-CD2 3.81Å; L74-L121 PolarHBondContact N-O 3.17Å; Y117-L121 HydrophobicContact CD1-CB 4.4Å; Y117-L121 HydrophobicContact CE1-CB 3.73Å; Y117-L121 HydrophobicContact CE1-CD1 3.95Å; Y117-L121 HydrophobicContact CE1-CG 4.49Å; Y117-L121 WeakPolarHBondContact OH-CD1 3.3Å; K118-L121 HydrophobicContact CB-CB 4.23Å; K118-L121 HydrophobicContact CB-CD1 4Å; K118-L121 HydrophobicContact CB-CG 4Å; K118-L121 HydrophobicContact CD-CD1 3.65Å; K118-L121 HydrophobicContact CD-CG 4.4Å; K118-L121 HydrophobicContact CG-CD1 4.43Å; K118-L121 PolarHBondContact O-N 3.46Å; P119-L121 VanDerWaalsContact C-N 3.31Å; P119-L121 PolarHBondContact O-N 2.82Å
122V98.8Very high98Very high1 Ų165.9 Ų65.91%0.00634%0.339CS..EExtended strand (participates in β ladder)trans-102.2104.3176.6-178.40000109.7L113 R114 Y117 K118 P119L113-V122 HydrophobicContact CB-CG1 3.93Å; L113-V122 HydrophobicContact CB-CG2 4.32Å; L113-V122 HydrophobicContact CD1-CG1 4.48Å; R114-V122 HydrophobicContact CG-CB 3.84Å; R114-V122 HydrophobicContact CG-CG1 4.04Å; R114-V122 HydrophobicContact CG-CG2 4.44Å; Y117-V122 HydrophobicContact CD1-CG2 3.91Å; K118-V122 PolarHBondContact O-N 2.94Å; P119-V122 PolarHBondContact O-N 3.08Å
123K98.7Very high98Very high65 Ų6565.7 Ų65.728%0.28334%0.342SS..EExtended strand (participates in β ladder)trans-98.1150.5177.3-52.3-54-169.1-166.60111S21 I23 L74 L75 C76 E120S21-K123 WeakPolarHBondContact OG-CB 3.4Å; I23-K123 HydrophobicContact CG2-CB 3.83Å; I23-K123 HydrophobicContact CG2-CG 3.33Å; L74-K123 PolarHBondContact O-N 2.95Å; L75-K123 WeakPolarHBondContact CA-O 3.33Å; L75-K123 HydrophobicContact CD1-CB 3.93Å; C76-K123 PolarHBondContact N-O 3.48Å; E120-K123 WeakPolarHBondContact O-CE 3.36Å; E120-K123 PolarHBondContact O-NZ 2.89Å
124D98.4Very high98Very high40 Ų4068.6 Ų68.621%0.21436%0.359CS..EExtended strand (participates in β ladder)trans-119.8157.8178.4-169.76.3000109.3S21 C76 Y106S21-D124 WeakPolarHBondContact CB-O 3.26Å; S21-D124 PolarHBondContact OG-O 2.87Å; C76-D124 CarbonylContact O-C 3.58Å; C76-D124 WeakPolarHBondContact O-CA 3.31Å; Y106-D124 VanDerWaalsContact CE1-OD1 3.28Å; Y106-D124 WeakPolarHBondContact CE1-OD1 3.26Å; Y106-D124 PolarHBondContact OH-OD1 3.06Å; Y106-D124 VanDerWaalsContact OH-OD1 3.13Å
125G97.6Very high98Very high13 Ų1366.8 Ų66.813%0.13436%0.356CS..  trans-79-149.2159.200000111.1C76C76-G125 PolarHBondContact O-N 3.24Å
126L97.5Very high98.1Very high90 Ų9064.9 Ų64.947%0.47134%0.339SS..  trans-124.5102.6174.8-171.864000109.1V15 G128 A129 M131V15-L126 HydrophobicContact CG1-CD2 4.4Å; V15-L126 HydrophobicContact CG2-CB 4.23Å; V15-L126 HydrophobicContact CG2-CD2 4.23Å; L126-G128 PolarHBondContact O-N 2.98Å; L126-A129 HydrophobicContact CB-CB 3.89Å; L126-A129 HydrophobicContact CD2-CB 3.72Å; L126-A129 HydrophobicContact CG-CB 3.81Å; L126-A129 WeakPolarHBondContact O-CB 3.44Å; L126-A129 PolarHBondContact O-N 3.11Å; L126-M131 HydrophobicContact CB-SD 4.49Å; L126-M131 PolarHBondContact N-SD 2.94Å; L126-M131 WeakPolarHBondContact O-CE 3.32Å
127F97.2Very high98.1Very high69 Ų6962.9 Ų62.930%0.30333%0.332SS..THydrogen-bonded Turntrans-53.2130.5-176-172.4-83.4000111.6S78 A102 Y106 A129S78-F127 VanDerWaalsContact CB-CD2 3.48Å; A102-F127 HydrophobicContact CB-CE2 4.41Å; A102-F127 HydrophobicContact CB-CZ 3.87Å; Y106-F127 HydrophobicContact CD1-CB 4.42Å; Y106-F127 AromaticContact CD1-CD2 3.61Å; Y106-F127 HydrophobicContact CD1-CD2 3.61Å; Y106-F127 HydrophobicContact CD1-CE2 4.39Å; Y106-F127 HydrophobicContact CD1-CG 4.43Å; Y106-F127 HydrophobicContact CE1-CD2 4.31Å; Y106-F127 AromaticContact CG-CD2 3.87Å; Y106-F127 HydrophobicContact CG-CD2 3.87Å; Y106-F127 HydrophobicContact CG-CE2 4.2Å; F127-A129 PolarHBondContact O-N 3.44Å
128G94.4Very high98Very high72 Ų7262.8 Ų62.874%0.74233%0.334SS*.THydrogen-bonded Turntrans76.4-6.7178.600000115.4L126L126-G128 PolarHBondContact O-N 2.98Å
129A97Very high97.9Very high29 Ų2962 Ų6224%0.2435%0.349CS..SBendtrans-79.5153.2174.400000111.8V15 L126 F127 M131V15-A129 HydrophobicContact CG1-CB 4.26Å; V15-A129 HydrophobicContact CG2-CB 4.15Å; L126-A129 HydrophobicContact CB-CB 3.89Å; L126-A129 HydrophobicContact CD2-CB 3.72Å; L126-A129 HydrophobicContact CG-CB 3.81Å; L126-A129 WeakPolarHBondContact O-CB 3.44Å; L126-A129 PolarHBondContact O-N 3.11Å; F127-A129 PolarHBondContact O-N 3.44Å; A129-M131 HydrophobicContact CB-CG 4.28Å; A129-M131 PolarHBondContact O-N 3.28Å
130Y97.8Very high97.8Very high190 Ų19063 Ų6375%0.74536%0.355SS*.  trans-75.7112.8165.2-176.3-114.2000109.1Q132Y130-Q132 PolarHBondContact OH-NE2 2.8Å
131M98.3Very high97.8Very high34 Ų3458.3 Ų58.317%0.16733%0.334CS..  trans-114.8145.2-171.5-70.1174-77.300110.9V13 T14 V15 V77 L126 A129V13-M131 HydrophobicContact CG1-CB 3.88Å; V13-M131 HydrophobicContact CG1-CG 3.67Å; V13-M131 HydrophobicContact CG1-SD 3.64Å; T14-M131 WeakPolarHBondContact O-CA 3.19Å; V15-M131 HydrophobicContact CG2-CG 3.79Å; V77-M131 HydrophobicContact CG1-CE 3.79Å; V77-M131 HydrophobicContact CG1-SD 4.06Å; L126-M131 HydrophobicContact CB-SD 4.49Å; L126-M131 PolarHBondContact N-SD 2.94Å; L126-M131 WeakPolarHBondContact O-CE 3.32Å; A129-M131 HydrophobicContact CB-CG 4.28Å; A129-M131 PolarHBondContact O-N 3.28Å
132Q98.6Very high97.8Very high94 Ų9460.5 Ų60.544%0.43935%0.349SS..EExtended strand (participates in β ladder)trans-100.9117.7158.3-60.5-59.5-40.300108.2V13 T14 Y130V13-Q132 WeakPolarHBondContact CA-O 3.45Å; T14-Q132 PolarHBondContact N-O 2.88Å; T14-Q132 PolarHBondContact O-N 2.66Å; Y130-Q132 PolarHBondContact OH-NE2 2.8Å
133V98.6Very high97.8Very high47 Ų4762.9 Ų62.929%0.28536%0.361SS..EExtended strand (participates in β ladder)trans-101.2110.7174.7-172.70000107.7Q12 V13 V77 L135Q12-V133 WeakPolarHBondContact O-CA 3.44Å; V13-V133 HydrophobicContact CG2-CG2 4.44Å; V77-V133 HydrophobicContact CG1-CG2 4.08Å; V77-V133 HydrophobicContact CG2-CG1 4.47Å; V77-V133 HydrophobicContact CG2-CG2 4.13Å; V133-L135 HydrophobicContact CG1-CD2 4.4Å
134T98.7Very high97.8Very high61 Ų6165.1 Ų65.137%0.37437%0.371SS..EExtended strand (participates in β ladder)trans-104.7133.8176-47.30000108.6W10 A11 Q12W10-T134 HydrophobicContact CH2-CG2 3.62Å; W10-T134 HydrophobicContact CZ3-CG2 3.95Å; A11-T134 CarbonylContact C-O 3.57Å; A11-T134 VanDerWaalsContact CA-O 3.26Å; A11-T134 WeakPolarHBondContact CA-O 3.43Å; Q12-T134 PolarHBondContact N-O 3.19Å; Q12-T134 PolarHBondContact O-N 2.85Å
135L98.6Very high97.8Very high46 Ų4664.3 Ų64.324%0.24137%0.366CS..EExtended strand (participates in β ladder)trans-148.1148.8-179.360.993.5000110.8V8 A11 C28 V133 N137V8-L135 HydrophobicContact CG1-CB 4Å; V8-L135 HydrophobicContact CG1-CD1 4.24Å; A11-L135 HydrophobicContact CB-CB 3.75Å; C28-L135 HydrophobicContact CB-CD2 4.39Å; V133-L135 HydrophobicContact CG1-CD2 4.4Å; L135-N137 HydrophobicContact CD1-CB 4.17Å; L135-N137 VanDerWaalsContact CD1-ND2 3.31Å; L135-N137 WeakPolarHBondContact CD1-ND2 2.93Å
136E98.8Very high97.8Very high81 Ų8164.2 Ų64.238%0.37936%0.363SS..EExtended strand (participates in β ladder)trans-106.299.5169.4-176.1173.184.300108.7V8 R9 W10 D138V8-E136 CarbonylContact C-O 3.47Å; V8-E136 VanDerWaalsContact CA-O 3.26Å; V8-E136 WeakPolarHBondContact CA-O 3.49Å; R9-E136 HydrophobicContact CB-CB 4.33Å; R9-E136 HydrophobicContact CB-CG 4.24Å; R9-E136 VanDerWaalsContact CB-OE1 3.27Å; R9-E136 WeakPolarHBondContact CB-OE1 3.33Å; R9-E136 WeakPolarHBondContact CD-OE1 3.36Å; R9-E136 PolarHBondContact N-O 3Å; W10-E136 HydrophobicContact CD2-CB 4.32Å; W10-E136 HydrophobicContact CG-CB 4.36Å; W10-E136 HydrophobicContact CZ2-CB 4.21Å; W10-E136 VanDerWaalsContact NE1-CB 3.32Å; W10-E136 PolarHBondContact O-N 3Å; E136-D138 PolarHBondContact O-N 2.7Å
137N98.6Very high97.8Very high56 Ų5660 Ų6030%0.29934%0.341SS..EExtended strand (participates in β ladder)trans-62.1126.8178.5-99.3-48.9000111Q6 R7 L135 G139 P140Q6-N137 WeakPolarHBondContact CB-OD1 3.38Å; R7-N137 PolarHBondContact O-OD1 2.71Å; L135-N137 HydrophobicContact CD1-CB 4.17Å; L135-N137 VanDerWaalsContact CD1-ND2 3.31Å; L135-N137 WeakPolarHBondContact CD1-ND2 2.93Å; N137-G139 PolarHBondContact O-N 2.89Å; N137-P140 HydrophobicContact CB-CB 3.8Å
138D98.2Very high97.8Very high33 Ų3364.3 Ų64.318%0.17636%0.355CS..EExtended strand (participates in β ladder)trans-94.886.1179.3-172.431.1000110.7R7 R9 E136R7-D138 HydrophobicContact CG-CB 4.22Å; R7-D138 VanDerWaalsContact CZ-O 3.29Å; R7-D138 IonicContact CZ-OD2 2.82Å; R7-D138 PolarHBondContact NE-O 3.1Å; R7-D138 IonicContact NE-OD2 3.75Å; R7-D138 PolarHBondContact NH2-O 2.95Å; R7-D138 IonicContact NH2-OD2 3.44Å; R7-D138 PolarHBondContact O-N 2.77Å; R9-D138 HydrophobicContact CG-CB 3.94Å; R9-D138 IonicContact NE-OD1 3.59Å; E136-D138 PolarHBondContact O-N 2.7Å
139G94.5Very high97.6Very high62 Ų6266.3 Ų66.364%0.63935%0.349SS*.EExtended strand (participates in β ladder)trans148.1-68.9177.100000114N137N137-G139 PolarHBondContact O-N 2.89Å
140P96.6Very high96.8Very high98 Ų9873.8 Ų73.864%0.63637%0.371SS*.EExtended strand (participates in β ladder)cis-73.1149.1-3.732.2-35.9000112.2N137N137-P140 HydrophobicContact CB-CB 3.8Å
141V98.5Very high96.8Very high15 Ų1568 Ų689%0.09135%0.352CS..EExtended strand (participates in β ladder)trans-121.1123.7166.8-175.20000108.1Q6 R7 I54 W63Q6-V141 WeakPolarHBondContact CA-O 3.43Å; R7-V141 HydrophobicContact CB-CB 4Å; R7-V141 PolarHBondContact N-O 2.76Å; R7-V141 VanDerWaalsContact N-O 3.08Å; I54-V141 HydrophobicContact CD1-CB 4.37Å; I54-V141 HydrophobicContact CD1-CG1 3.62Å; I54-V141 HydrophobicContact CG1-CB 4.44Å; I54-V141 HydrophobicContact CG1-CG1 3.63Å; W63-V141 HydrophobicContact CH2-CG1 3.91Å; W63-V141 HydrophobicContact CH2-CG2 3.96Å; W63-V141 HydrophobicContact CZ3-CG1 3.77Å; W63-V141 HydrophobicContact CZ3-CG2 4.27Å
142T98.7Very high96.7Very high75 Ų7569.7 Ų69.746%0.4636%0.362SS..EExtended strand (participates in β ladder)trans-132.5130.2178.7-56.30000109.4V4 V5 Q6V4-T142 HydrophobicContact CG1-CG2 3.81Å; V5-T142 CarbonylContact O-C 3.22Å; V5-T142 VanDerWaalsContact O-CA 3.31Å; V5-T142 WeakPolarHBondContact O-CA 2.98Å; Q6-T142 HydrophobicContact CG-CG2 3.97Å
143L98.2Very high96.6Very high51 Ų5168.4 Ų68.427%0.26736%0.357SS..EExtended strand (participates in β ladder)trans-115.7142174.3-57.9179.6000109.5V4 V5 V52 I54V4-L143 WeakPolarHBondContact CA-O 3.27Å; V5-L143 HydrophobicContact CB-CB 4.39Å; V5-L143 PolarHBondContact N-O 2.96Å; V5-L143 PolarHBondContact O-N 2.98Å; V52-L143 HydrophobicContact CG1-CD1 4.4Å; V52-L143 HydrophobicContact CG2-CD1 3.62Å; I54-L143 HydrophobicContact CD1-CD1 3.81Å; I54-L143 HydrophobicContact CD1-CG 4.07Å; I54-L143 HydrophobicContact CG1-CD1 4.45Å
144F98.4Very high96.5Very high112 Ų11269.6 Ų69.649%0.49136%0.362SS..EExtended strand (participates in β ladder)trans-104.7126.1164.1-179.2-102.8000108.2R2 A3 V4 D146R2-F144 HydrophobicContact CB-CE2 4.14Å; R2-F144 HydrophobicContact CB-CZ 4.24Å; R2-F144 HydrophobicContact CG-CE2 4.18Å; R2-F144 HydrophobicContact CG-CZ 3.77Å; A3-F144 WeakPolarHBondContact O-CA 3.4Å; V4-F144 HydrophobicContact CG2-CD2 3.96Å; F144-D146 HydrophobicContact CE1-CB 3.99Å; F144-D146 HydrophobicContact CZ-CB 4.43Å
145L98.4Very high96.3Very high22 Ų2270.2 Ų70.212%0.11536%0.361CS..EExtended strand (participates in β ladder)trans-116.7126.3176.9-56.1176.2000108.1R2 A3 V5 I45 K48 L49R2-L145 CarbonylContact C-O 3.55Å; R2-L145 VanDerWaalsContact CA-O 3.25Å; R2-L145 WeakPolarHBondContact CA-O 2.95Å; A3-L145 HydrophobicContact CB-CB 4.32Å; A3-L145 PolarHBondContact N-O 2.93Å; A3-L145 PolarHBondContact O-N 3.4Å; V5-L145 HydrophobicContact CG2-CD1 3.73Å; V5-L145 HydrophobicContact CG2-CG 4.22Å; I45-L145 HydrophobicContact CD1-CB 3.88Å; K48-L145 HydrophobicContact CB-CD1 3.79Å; L49-L145 HydrophobicContact CD2-CD1 4.48Å
146D98.3Very high96.2Very high12 Ų1271.8 Ų71.86%0.06437%0.369CS..EExtended strand (participates in β ladder)trans-118.5126167.3-160.5-36.3000108.6M1 R2 F144 R148 D149M1-D146 WeakPolarHBondContact O-CA 3.27Å; R2-D146 HydrophobicContact CG-CB 4.29Å; R2-D146 WeakPolarHBondContact CG-OD2 3.41Å; R2-D146 IonicContact CZ-OD2 2.77Å; R2-D146 IonicContact NE-OD2 2.84Å; R2-D146 PolarHBondContact NE-OD2 2.59Å; R2-D146 IonicContact NH2-OD2 3.11Å; F144-D146 HydrophobicContact CE1-CB 3.99Å; F144-D146 HydrophobicContact CZ-CB 4.43Å; D146-R148 PolarHBondContact O-N 2.87Å; D146-R148 VanDerWaalsContact O-N 3.1Å; D146-R148 WeakPolarHBondContact OD1-CB 3.4Å; D146-R148 PolarHBondContact OD1-N 2.76Å; D146-D149 PolarHBondContact O-N 2.84Å
147S98.2Very high96Very high0 Ų071.1 Ų71.10%037%0.368CS..THydrogen-bonded Turntrans-67.1-4.2175.569.40000112.9M1 D41 R150M1-S147 PolarHBondContact N-OG 3.23Å; M1-S147 PolarHBondContact O-N 2.88Å; M1-S147 PolarHBondContact O-OG 3.22Å; D41-S147 VanDerWaalsContact CB-OG 3.31Å; D41-S147 WeakPolarHBondContact CB-OG 3.31Å; D41-S147 WeakPolarHBondContact OD1-CB 3.29Å; D41-S147 PolarHBondContact OD1-OG 2.65Å; S147-R150 WeakPolarHBondContact O-CD 3.41Å; S147-R150 WeakPolarHBondContact O-CG 3.49Å; S147-R150 PolarHBondContact O-NE 3.08Å
148R95.6Very high95.8Very high161 Ų16172.3 Ų72.361%0.60837%0.373SS*.THydrogen-bonded Turntrans-85.3-16.7169.8-61.5-165.6-178.9-169.42113.4D146 R150D146-R148 PolarHBondContact O-N 2.87Å; D146-R148 VanDerWaalsContact O-N 3.1Å; D146-R148 WeakPolarHBondContact OD1-CB 3.4Å; D146-R148 PolarHBondContact OD1-N 2.76Å; R148-R150 PolarHBondContact O-N 3.04Å; R148-R150 VanDerWaalsContact O-N 3.08Å
149D90.8Very high95.6Very high113 Ų11375.6 Ų75.660%0.60439%0.39SS*.  trans-86.645.1178.3-59.1-24.4000111.3Y44 D146Y44-D149 PolarHBondContact OH-O 3.17Å; D146-D149 PolarHBondContact O-N 2.84Å
150R81Confident95.7Very high186 Ų18676.8 Ų76.870%0.70237%0.367SS*.  trans-78.30-175.4-45-172.8-168.4-176.13.9112.5D41 Y44 S147 R148D41-R150 IonicContact OD1-CZ 2.95Å; D41-R150 IonicContact OD1-NH2 2.58Å; D41-R150 PolarHBondContact OD1-NH2 3.36Å; D41-R150 IonicContact OD2-NH2 3.81Å; D41-R150 PolarHBondContact OD2-NH2 2.87Å; Y44-R150 HydrophobicContact CD2-CG 4.23Å; Y44-R150 HydrophobicContact CE2-CB 4.37Å; Y44-R150 HydrophobicContact CE2-CG 4.18Å; S147-R150 WeakPolarHBondContact O-CD 3.41Å; S147-R150 WeakPolarHBondContact O-CG 3.49Å; S147-R150 PolarHBondContact O-NE 3.08Å; R148-R150 PolarHBondContact O-N 3.04Å; R148-R150 VanDerWaalsContact O-N 3.08Å

Retrieved 150 of 150 residues in 71.4 ms (Link to these results)

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