A0A5K4F449_SCHMA Loading...

SCP domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4F449, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 178 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M93Very high97.8Very high68 Ų6871.5 Ų71.534%0.33538%0.384SS..  0135.20-165.7169.5-73.900108.5E5 A6 I9 W40 L82 C125 F127M1-E5 WeakPolarHBondContact CA-OE2 3.42Å; M1-E5 HydrophobicContact CG-CB 3.47Å; M1-E5 VanDerWaalsContact CG-CB 3.47Å; M1-E5 HydrophobicContact SD-CB 4.44Å; M1-A6 HydrophobicContact CG-CB 4.28Å; M1-A6 HydrophobicContact SD-CB 3.96Å; M1-I9 HydrophobicContact SD-CG2 4.35Å; M1-W40 HydrophobicContact SD-CH2 3.68Å; M1-W40 HydrophobicContact SD-CZ2 4.28Å; M1-L82 HydrophobicContact CE-CD2 4.2Å; M1-C125 HydrophobicContact CE-CB 4.03Å; M1-F127 HydrophobicContact CB-CE1 4.47Å; M1-F127 HydrophobicContact CE-CD1 3.77Å; M1-F127 HydrophobicContact CE-CE1 4.38Å
2T96.8Very high97.9Very high76 Ų7666.8 Ų66.847%0.46636%0.36SS..  trans-83.7168.8171.269.90000110.8E4 E5 A6T2-E4 VanDerWaalsContact C-N 3.29Å; T2-E4 PolarHBondContact O-N 3.38Å; T2-E4 PolarHBondContact OG1-N 3.45Å; T2-E5 PolarHBondContact N-OE2 2.82Å; T2-E5 PolarHBondContact O-N 3.24Å; T2-E5 WeakPolarHBondContact OG1-CG 3.32Å; T2-E5 PolarHBondContact OG1-N 2.96Å; T2-E5 VanDerWaalsContact OG1-N 3.13Å; T2-A6 WeakPolarHBondContact O-CB 3.12Å; T2-A6 PolarHBondContact O-N 3.22Å
3A97.6Very high98Very high84 Ų8461.7 Ų61.769%0.69433%0.332SS*.Hα-helixtrans-61.3-38.117400000112.2A6 Q7A3-A6 PolarHBondContact O-N 2.98Å; A3-Q7 WeakPolarHBondContact O-CB 3.49Å; A3-Q7 PolarHBondContact O-N 3.43Å
4E98.2Very high98Very high155 Ų15559.5 Ų59.572%0.72432%0.32SS*.Hα-helixtrans-65.8-42.2176.6-65.6174.5176.800111.7T2 Q7 L8T2-E4 VanDerWaalsContact C-N 3.29Å; T2-E4 PolarHBondContact O-N 3.38Å; T2-E4 PolarHBondContact OG1-N 3.45Å; E4-Q7 PolarHBondContact O-N 3.44Å; E4-L8 WeakPolarHBondContact O-CB 3.47Å; E4-L8 PolarHBondContact O-N 3.45Å
5E98.2Very high98.1Very high50 Ų5062.3 Ų62.323%0.23433%0.331CS..Hα-helixtrans-64.2-41.7175.7-75.1174.915400111.8M1 T2 L8 I9 L82 F127M1-E5 WeakPolarHBondContact CA-OE2 3.42Å; M1-E5 HydrophobicContact CG-CB 3.47Å; M1-E5 VanDerWaalsContact CG-CB 3.47Å; M1-E5 HydrophobicContact SD-CB 4.44Å; T2-E5 PolarHBondContact N-OE2 2.82Å; T2-E5 PolarHBondContact O-N 3.24Å; T2-E5 WeakPolarHBondContact OG1-CG 3.32Å; T2-E5 PolarHBondContact OG1-N 2.96Å; T2-E5 VanDerWaalsContact OG1-N 3.13Å; E5-L8 PolarHBondContact O-N 2.76Å; E5-I9 WeakPolarHBondContact O-CG2 3.5Å; E5-I9 PolarHBondContact O-N 2.62Å; E5-I9 VanDerWaalsContact O-N 3.09Å; E5-L82 HydrophobicContact CB-CD1 3.53Å; E5-L82 HydrophobicContact CG-CD1 3.78Å; E5-F127 WeakPolarHBondContact OE2-CE1 3.06Å
6A98.7Very high98.1Very high15 Ų1561.3 Ų61.312%0.12432%0.323CS..Hα-helixtrans-64.6-43.8175.700000111.6M1 T2 A3 I9 L10 W40M1-A6 HydrophobicContact CG-CB 4.28Å; M1-A6 HydrophobicContact SD-CB 3.96Å; T2-A6 WeakPolarHBondContact O-CB 3.12Å; T2-A6 PolarHBondContact O-N 3.22Å; A3-A6 PolarHBondContact O-N 2.98Å; A6-I9 WeakPolarHBondContact O-CG2 3.47Å; A6-L10 VanDerWaalsContact O-CB 3.27Å; A6-L10 WeakPolarHBondContact O-CB 3.28Å; A6-L10 PolarHBondContact O-N 3.17Å; A6-W40 HydrophobicContact CB-CD2 4.41Å; A6-W40 HydrophobicContact CB-CE3 4.43Å; A6-W40 HydrophobicContact CB-CH2 3.71Å; A6-W40 HydrophobicContact CB-CZ2 3.7Å; A6-W40 HydrophobicContact CB-CZ3 4.11Å
7Q98.5Very high98.1Very high132 Ų13257.8 Ų57.862%0.61730%0.304SS*.Hα-helixtrans-62.9-43.5176.1-175.7176.60.300111.6A3 E4 L10 Q11A3-Q7 WeakPolarHBondContact O-CB 3.49Å; A3-Q7 PolarHBondContact O-N 3.43Å; E4-Q7 PolarHBondContact O-N 3.44Å; Q7-L10 PolarHBondContact O-N 3.05Å; Q7-Q11 VanDerWaalsContact O-CB 3.24Å; Q7-Q11 WeakPolarHBondContact O-CB 3.43Å; Q7-Q11 PolarHBondContact O-N 3.37Å
8L98.6Very high98.1Very high77 Ų7757.3 Ų57.340%0.40331%0.31SS..Hα-helixtrans-59.5-53.5178.3173.462.7000111.3E4 E5 L10 Q11 V12E4-L8 WeakPolarHBondContact O-CB 3.47Å; E4-L8 PolarHBondContact O-N 3.45Å; E5-L8 PolarHBondContact O-N 2.76Å; L8-L10 VanDerWaalsContact C-N 3.31Å; L8-L10 PolarHBondContact O-N 3.48Å; L8-Q11 WeakPolarHBondContact O-CB 2.94Å; L8-Q11 PolarHBondContact O-N 3.09Å; L8-V12 HydrophobicContact CD1-CG2 4.27Å; L8-V12 WeakPolarHBondContact O-CG2 3.4Å; L8-V12 PolarHBondContact O-N 3.28Å
9I98.7Very high98.1Very high0 Ų058.5 Ų58.50%031%0.31CS..Hα-helixtrans-65.7-37.2-176.5-164.7164.6000111.3M1 E5 A6 V12 H13 W40 L82 V86 C125 I141M1-I9 HydrophobicContact SD-CG2 4.35Å; E5-I9 WeakPolarHBondContact O-CG2 3.5Å; E5-I9 PolarHBondContact O-N 2.62Å; E5-I9 VanDerWaalsContact O-N 3.09Å; A6-I9 WeakPolarHBondContact O-CG2 3.47Å; I9-V12 PolarHBondContact O-N 3.23Å; I9-H13 PolarHBondContact O-N 3.26Å; I9-H13 PolarHBondContact O-ND1 3.02Å; I9-W40 HydrophobicContact CG2-CH2 4.32Å; I9-W40 HydrophobicContact CG2-CZ3 3.86Å; I9-L82 HydrophobicContact CB-CB 4.36Å; I9-L82 HydrophobicContact CD1-CB 4.3Å; I9-L82 HydrophobicContact CD1-CD2 4.4Å; I9-V86 HydrophobicContact CD1-CG2 4.23Å; I9-V86 HydrophobicContact CG1-CG2 3.68Å; I9-C125 HydrophobicContact CD1-CB 3.98Å; I9-C125 HydrophobicContact CG2-CB 4.18Å; I9-I141 HydrophobicContact CD1-CG2 4.26Å
10L98.9Very high98.1Very high33 Ų3355.9 Ų55.917%0.17330%0.296CS..Hα-helixtrans-63.1-44.1173.7-178.565.6000111.9A6 Q7 L8 V12 H13 N14 L38 W40 V123A6-L10 VanDerWaalsContact O-CB 3.27Å; A6-L10 WeakPolarHBondContact O-CB 3.28Å; A6-L10 PolarHBondContact O-N 3.17Å; Q7-L10 PolarHBondContact O-N 3.05Å; L8-L10 VanDerWaalsContact C-N 3.31Å; L8-L10 PolarHBondContact O-N 3.48Å; L10-V12 PolarHBondContact O-N 3.08Å; L10-H13 WeakPolarHBondContact O-CB 3.49Å; L10-H13 PolarHBondContact O-N 2.89Å; L10-N14 PolarHBondContact O-N 3.15Å; L10-N14 PolarHBondContact O-ND2 3.47Å; L10-L38 HydrophobicContact CD1-CB 4.16Å; L10-L38 WeakPolarHBondContact CD1-O 3.46Å; L10-W40 HydrophobicContact CB-CE3 4.36Å; L10-W40 HydrophobicContact CD2-CB 4.14Å; L10-V123 HydrophobicContact CD1-CG1 3.49Å; L10-V123 VanDerWaalsContact CD1-CG1 3.49Å
11Q98.7Very high98.1Very high96 Ų9654.2 Ų54.245%0.44929%0.287SS..Hα-helixtrans-58.5-47.8178.6178.4-179.5-15.100110.8Q7 L8 H13 N14 E15Q7-Q11 VanDerWaalsContact O-CB 3.24Å; Q7-Q11 WeakPolarHBondContact O-CB 3.43Å; Q7-Q11 PolarHBondContact O-N 3.37Å; L8-Q11 WeakPolarHBondContact O-CB 2.94Å; L8-Q11 PolarHBondContact O-N 3.09Å; Q11-H13 VanDerWaalsContact C-N 3.34Å; Q11-H13 PolarHBondContact O-N 3.19Å; Q11-N14 CarbonylContact O-C 3.6Å; Q11-N14 PolarHBondContact O-N 3.18Å; Q11-E15 HydrophobicContact CG-CG 4.34Å; Q11-E15 WeakPolarHBondContact CG-OE1 3.37Å; Q11-E15 PolarHBondContact NE2-OE1 3.27Å; Q11-E15 WeakPolarHBondContact O-CG 3.39Å; Q11-E15 PolarHBondContact O-N 3.47Å
12V98.7Very high98.3Very high16 Ų1654.8 Ų54.810%0.09729%0.291CS..Hα-helixtrans-63.6-39.3-179.2179.90000111.5L8 I9 L10 N14 E15 H16 A83 V86L8-V12 HydrophobicContact CD1-CG2 4.27Å; L8-V12 WeakPolarHBondContact O-CG2 3.4Å; L8-V12 PolarHBondContact O-N 3.28Å; I9-V12 PolarHBondContact O-N 3.23Å; L10-V12 PolarHBondContact O-N 3.08Å; V12-N14 VanDerWaalsContact C-N 3.29Å; V12-N14 PolarHBondContact O-N 3.41Å; V12-E15 PolarHBondContact O-N 3.37Å; V12-H16 PolarHBondContact O-CD2 2.77Å; V12-H16 PolarHBondContact O-N 2.93Å; V12-H16 VanDerWaalsContact O-N 3.16Å; V12-A83 HydrophobicContact CG2-CB 3.97Å; V12-V86 HydrophobicContact CB-CB 4.46Å; V12-V86 HydrophobicContact CG1-CB 3.76Å; V12-V86 HydrophobicContact CG1-CG1 3.82Å; V12-V86 HydrophobicContact CG1-CG2 4.34Å
13H98.8Very high98.3Very high0 Ų052.9 Ų52.90%028%0.281CS..Hα-helixtrans-56.6-46.8171.5-78.582.4000111.4I9 L10 Q11 H16 R17 L38 V86 Y145I9-H13 PolarHBondContact O-N 3.26Å; I9-H13 PolarHBondContact O-ND1 3.02Å; L10-H13 WeakPolarHBondContact O-CB 3.49Å; L10-H13 PolarHBondContact O-N 2.89Å; Q11-H13 VanDerWaalsContact C-N 3.34Å; Q11-H13 PolarHBondContact O-N 3.19Å; H13-H16 PolarHBondContact O-N 3.29Å; H13-R17 WeakPolarHBondContact O-CG 3.14Å; H13-R17 PolarHBondContact O-N 3.5Å; H13-L38 HydrophobicContact CB-CD1 4.2Å; H13-V86 WeakPolarHBondContact CE1-CG2 3.42Å; H13-Y145 AromaticContact CD2-CE1 3.77Å; H13-Y145 AromaticContact NE2-CE1 3.5Å; H13-Y145 AromaticContact NE2-CZ 3.56Å; H13-Y145 PolarHBondContact NE2-OH 3.06Å
14N98.9Very high98Very high31 Ų3152.2 Ų52.217%0.16628%0.282CS..Hα-helixtrans-72.2-31.8-175.8-72.1-19.5000112.8L10 Q11 V12 R17 A18 P37 L38L10-N14 PolarHBondContact O-N 3.15Å; L10-N14 PolarHBondContact O-ND2 3.47Å; Q11-N14 CarbonylContact O-C 3.6Å; Q11-N14 PolarHBondContact O-N 3.18Å; V12-N14 VanDerWaalsContact C-N 3.29Å; V12-N14 PolarHBondContact O-N 3.41Å; N14-R17 PolarHBondContact O-N 2.85Å; N14-A18 VanDerWaalsContact O-CB 3.26Å; N14-A18 WeakPolarHBondContact O-CB 3.19Å; N14-A18 PolarHBondContact O-N 3.45Å; N14-P37 HydrophobicContact CB-CB 4.27Å; N14-P37 WeakPolarHBondContact OD1-CA 3.14Å; N14-L38 PolarHBondContact ND2-O 3.45Å; N14-L38 VanDerWaalsContact ND2-O 3.15Å; N14-L38 PolarHBondContact OD1-N 3.04Å
15E98.6Very high97.8Very high102 Ų10248.9 Ų48.948%0.47727%0.266SS..Hα-helixtrans-61.8-44.3170.3-74.7173.8-176.700111.3Q11 V12 A18 Y19Q11-E15 HydrophobicContact CG-CG 4.34Å; Q11-E15 WeakPolarHBondContact CG-OE1 3.37Å; Q11-E15 PolarHBondContact NE2-OE1 3.27Å; Q11-E15 WeakPolarHBondContact O-CG 3.39Å; Q11-E15 PolarHBondContact O-N 3.47Å; V12-E15 PolarHBondContact O-N 3.37Å; E15-A18 PolarHBondContact O-N 2.72Å; E15-Y19 WeakPolarHBondContact O-CB 3.26Å; E15-Y19 PolarHBondContact O-N 2.95Å
16H98.4Very high97.5Very high45 Ų4555.6 Ų55.621%0.20830%0.295CS..Hα-helixtrans-65.9-38.8176.4-76.4-63.4000113.2V12 H13 Y19 R20 M90 I115V12-H16 PolarHBondContact O-CD2 2.77Å; V12-H16 PolarHBondContact O-N 2.93Å; V12-H16 VanDerWaalsContact O-N 3.16Å; H13-H16 PolarHBondContact O-N 3.29Å; H16-Y19 PolarHBondContact O-N 3.45Å; H16-R20 PolarHBondContact O-N 2.84Å; H16-M90 HydrophobicContact CB-CE 3.81Å; H16-M90 HydrophobicContact CB-CG 4.29Å; H16-M90 HydrophobicContact CB-SD 4.01Å; H16-I115 HydrophobicContact CB-CG2 4.47Å
17R98.7Very high97Very high2 Ų258.9 Ų58.91%0.00833%0.33CS..Hα-helixtrans-64.7-45.3173.5-70.1174.969.386.2-6.5111.5H13 N14 Y19 R20 N21 L35 Q36 I115 Q117 T120H13-R17 WeakPolarHBondContact O-CG 3.14Å; H13-R17 PolarHBondContact O-N 3.5Å; N14-R17 PolarHBondContact O-N 2.85Å; R17-Y19 VanDerWaalsContact C-N 3.29Å; R17-Y19 PolarHBondContact O-N 3.37Å; R17-R20 PolarHBondContact O-N 2.04Å; R17-N21 PolarHBondContact O-N 3.06Å; R17-N21 PolarHBondContact O-ND2 3.34Å; R17-L35 HydrophobicContact CB-CB 4.11Å; R17-L35 HydrophobicContact CB-CD1 4.38Å; R17-Q36 VanDerWaalsContact CZ-O 3.27Å; R17-Q36 PolarHBondContact NE-O 3.15Å; R17-Q36 PolarHBondContact NH2-O 2.96Å; R17-I115 WeakPolarHBondContact CD-O 3.19Å; R17-I115 WeakPolarHBondContact CG-O 3.48Å; R17-I115 PolarHBondContact NH1-O 3.01Å; R17-Q117 PolarHBondContact NH1-O 3.21Å; R17-Q117 PolarHBondContact NH2-O 3.2Å; R17-T120 PolarHBondContact NH2-O 2.93Å
18A98.4Very high96.8Very high50 Ų5053.7 Ų53.741%0.41331%0.306SS..Hα-helixtrans-60.8-38.7175.300000112N14 E15 R20 N21N14-A18 VanDerWaalsContact O-CB 3.26Å; N14-A18 WeakPolarHBondContact O-CB 3.19Å; N14-A18 PolarHBondContact O-N 3.45Å; E15-A18 PolarHBondContact O-N 2.72Å; A18-R20 VanDerWaalsContact C-N 3.29Å; A18-R20 PolarHBondContact O-N 3.07Å; A18-N21 WeakPolarHBondContact O-CA 3.25Å; A18-N21 VanDerWaalsContact O-CB 3.28Å; A18-N21 WeakPolarHBondContact O-CB 3.13Å; A18-N21 PolarHBondContact O-N 3.45Å
19Y97.9Very high96.7Very high79 Ų7951.9 Ų51.931%0.3130%0.298SS..Hα-helixtrans-60.6-37.9176.8-174.3-128.4000112.1E15 H16 R17 N21 L22 E25 I28E15-Y19 WeakPolarHBondContact O-CB 3.26Å; E15-Y19 PolarHBondContact O-N 2.95Å; H16-Y19 PolarHBondContact O-N 3.45Å; R17-Y19 VanDerWaalsContact C-N 3.29Å; R17-Y19 PolarHBondContact O-N 3.37Å; Y19-N21 PolarHBondContact O-N 2.97Å; Y19-L22 HydrophobicContact CD2-CD1 3.74Å; Y19-L22 HydrophobicContact CE2-CD1 4.15Å; Y19-L22 WeakPolarHBondContact O-CB 3.45Å; Y19-L22 PolarHBondContact O-N 2.77Å; Y19-E25 HydrophobicContact CD2-CG 4.48Å; Y19-E25 HydrophobicContact CE2-CB 4.23Å; Y19-E25 HydrophobicContact CE2-CG 3.72Å; Y19-E25 PolarHBondContact OH-OE2 3.23Å; Y19-I28 HydrophobicContact CD1-CD1 4.43Å; Y19-I28 HydrophobicContact CD1-CG2 4.16Å; Y19-I28 HydrophobicContact CE1-CD1 4.24Å; Y19-I28 HydrophobicContact CE1-CG2 3.44Å; Y19-I28 VanDerWaalsContact CE1-CG2 3.44Å; Y19-I28 HydrophobicContact CE2-CD1 4.46Å; Y19-I28 WeakPolarHBondContact O-CD1 3.32Å
20R97.7Very high96.6Very high7 Ų752.4 Ų52.43%0.02630%0.302CS..Hα-helixtrans-68.8-14.7173.1-62.6-54.2-173.1-105.93.8114H16 R17 A18 I28 P30 A31 L35 S93 Y112 V116 Y155H16-R20 PolarHBondContact O-N 2.84Å; R17-R20 PolarHBondContact O-N 2.04Å; A18-R20 VanDerWaalsContact C-N 3.29Å; A18-R20 PolarHBondContact O-N 3.07Å; R20-I28 VanDerWaalsContact NH1-CG2 3.28Å; R20-P30 CarbonylContact O-C 3.34Å; R20-P30 VanDerWaalsContact O-CA 3.31Å; R20-P30 WeakPolarHBondContact O-CA 3.39Å; R20-A31 PolarHBondContact O-N 3.31Å; R20-L35 HydrophobicContact CB-CD1 3.79Å; R20-L35 HydrophobicContact CG-CD1 4.42Å; R20-S93 PolarHBondContact NH2-OG 3.02Å; R20-Y112 PolarHBondContact NE-OH 2.83Å; R20-Y112 VanDerWaalsContact NH2-CE2 3.3Å; R20-V116 HydrophobicContact CG-CB 4.34Å; R20-V116 HydrophobicContact CG-CG1 3.9Å; R20-Y155 HydrophobicContact CB-CE1 4.45Å; R20-Y155 WeakPolarHBondContact CD-OH 3.42Å; R20-Y155 HydrophobicContact CG-CE1 4.27Å
21N97.9Very high96.6Very high20 Ų2050.9 Ų50.911%0.10729%0.293CS..Hα-helixtrans-82.6-13.2174.5-62-32.1000113R17 A18 Y19 I34 L35 R162R17-N21 PolarHBondContact O-N 3.06Å; R17-N21 PolarHBondContact O-ND2 3.34Å; A18-N21 WeakPolarHBondContact O-CA 3.25Å; A18-N21 VanDerWaalsContact O-CB 3.28Å; A18-N21 WeakPolarHBondContact O-CB 3.13Å; A18-N21 PolarHBondContact O-N 3.45Å; Y19-N21 PolarHBondContact O-N 2.97Å; N21-I34 HydrophobicContact CB-CD1 4.04Å; N21-I34 WeakPolarHBondContact ND2-CG2 3.28Å; N21-I34 WeakPolarHBondContact OD1-CA 3.33Å; N21-L35 PolarHBondContact ND2-N 3.07Å; N21-L35 PolarHBondContact ND2-O 3.05Å; N21-L35 PolarHBondContact OD1-N 2.04Å; N21-R162 VanDerWaalsContact O-CZ 3.25Å; N21-R162 PolarHBondContact O-NH1 2.89Å; N21-R162 PolarHBondContact O-NH2 2.92Å
22L97.1Very high96.5Very high80 Ų8048.5 Ų48.542%0.41928%0.282SS..  trans-74.2143.5-179.7-59.3-176.6000111.9Y19 E25 P30Y19-L22 HydrophobicContact CD2-CD1 3.74Å; Y19-L22 HydrophobicContact CE2-CD1 4.15Å; Y19-L22 WeakPolarHBondContact O-CB 3.45Å; Y19-L22 PolarHBondContact O-N 2.77Å; L22-E25 HydrophobicContact CB-CG 3.59Å; L22-E25 HydrophobicContact CD1-CG 3.9Å; L22-E25 HydrophobicContact CG-CG 4.41Å; L22-P30 WeakPolarHBondContact O-CB 3.38Å
23C96.2Very high96.4Very high37 Ų3754.7 Ų54.725%0.2531%0.31CS..SBendtrans-105.1135.5173.9-67.80000110.2C163C23-C163 HydrophobicContact CB-CB 3.68Å; C23-C163 WeakPolarHBondContact CB-SG 3.35Å; C23-C163 WeakPolarHBondContact SG-CA 3.36Å; C23-C163 WeakPolarHBondContact SG-CB 3.5Å; C23-C163 CovalentContact SG-SG 2.04Å; C23-C163 PolarHBondContact SG-SG 3.48Å
24G92.3Very high96.4Very high69 Ų6958.7 Ų58.771%0.71133%0.331SS*.SBendtrans94.1-4177.200000114.9
25E94Very high96.3Very high85 Ų8557.6 Ų57.640%0.39733%0.325SS..  trans-66.4137170.9-66.5-56.3136.800111.1Y19 L22 I28Y19-E25 HydrophobicContact CD2-CG 4.48Å; Y19-E25 HydrophobicContact CE2-CB 4.23Å; Y19-E25 HydrophobicContact CE2-CG 3.72Å; Y19-E25 PolarHBondContact OH-OE2 3.23Å; L22-E25 HydrophobicContact CB-CG 3.59Å; L22-E25 HydrophobicContact CD1-CG 3.9Å; L22-E25 HydrophobicContact CG-CG 4.41Å; E25-I28 HydrophobicContact CB-CD1 3.59Å; E25-I28 HydrophobicContact CB-CG1 3.64Å; E25-I28 HydrophobicContact CG-CD1 4.15Å
26K91Very high96.3Very high192 Ų19258.4 Ų58.484%0.83533%0.329SS*.THydrogen-bonded Turntrans-84.6146177.1-67.6-177.5-179.8178.30110.1I28K26-I28 VanDerWaalsContact C-N 3.26Å; K26-I28 PolarHBondContact O-N 2.93Å
27G88.1Confident96.3Very high83 Ų8360 Ų6086%0.85634%0.343SS*.THydrogen-bonded Turntrans79.93.1175.300000114.7
28I94.3Very high96.4Very high24 Ų2460.2 Ų60.212%0.12334%0.344CS..  trans-124.2155.6173.771.1166.7000111.3Y19 R20 E25 K26Y19-I28 HydrophobicContact CD1-CD1 4.43Å; Y19-I28 HydrophobicContact CD1-CG2 4.16Å; Y19-I28 HydrophobicContact CE1-CD1 4.24Å; Y19-I28 HydrophobicContact CE1-CG2 3.44Å; Y19-I28 VanDerWaalsContact CE1-CG2 3.44Å; Y19-I28 HydrophobicContact CE2-CD1 4.46Å; Y19-I28 WeakPolarHBondContact O-CD1 3.32Å; R20-I28 VanDerWaalsContact NH1-CG2 3.28Å; E25-I28 HydrophobicContact CB-CD1 3.59Å; E25-I28 HydrophobicContact CB-CG1 3.64Å; E25-I28 HydrophobicContact CG-CD1 4.15Å; K26-I28 VanDerWaalsContact C-N 3.26Å; K26-I28 PolarHBondContact O-N 2.93Å
29V96.4Very high96.4Very high39 Ų3963.5 Ų63.524%0.23635%0.351CS..PPolyproline II helixtrans-97.7119.2165179.20000107.8H98 Y155 D157V29-H98 HydrophobicContact CB-CB 4.14Å; V29-H98 HydrophobicContact CG1-CB 4.3Å; V29-H98 HydrophobicContact CG2-CB 3.74Å; V29-Y155 HydrophobicContact CG1-CE2 4.32Å; V29-Y155 VanDerWaalsContact O-CE2 3.26Å; V29-Y155 WeakPolarHBondContact O-CE2 3.32Å; V29-Y155 PolarHBondContact O-OH 3.46Å; V29-D157 HydrophobicContact CG1-CB 3.76Å; V29-D157 WeakPolarHBondContact CG1-OD1 3.44Å
30P97.7Very high96.4Very high11 Ų1163 Ų637%0.07135%0.348CS..PPolyproline II helixtrans-71.6145-179.629.2-35000111.8R20 L22 A158 C163R20-P30 CarbonylContact O-C 3.34Å; R20-P30 VanDerWaalsContact O-CA 3.31Å; R20-P30 WeakPolarHBondContact O-CA 3.39Å; L22-P30 WeakPolarHBondContact O-CB 3.38Å; P30-A158 HydrophobicContact CB-CB 3.96Å; P30-A158 HydrophobicContact CG-CB 3.92Å; P30-A158 WeakPolarHBondContact O-CB 3.05Å; P30-A158 PolarHBondContact O-N 3Å; P30-C163 VanDerWaalsContact CB-SG 3.53Å; P30-C163 VanDerWaalsContact CG-SG 3.55Å
31A98.1Very high96.5Very high0 Ų063.2 Ų63.20%035%0.35CS..BIsolated β-bridgetrans-81.3133178.200000112.1R20 E33 L35 Y155 T156 A158 R162R20-A31 PolarHBondContact O-N 3.31Å; A31-E33 VanDerWaalsContact CB-O 3.31Å; A31-E33 WeakPolarHBondContact CB-O 3.07Å; A31-L35 HydrophobicContact CB-CD1 4.3Å; A31-L35 HydrophobicContact CB-CD2 4.04Å; A31-L35 HydrophobicContact CB-CG 3.83Å; A31-Y155 VanDerWaalsContact CA-CD2 3.49Å; A31-Y155 HydrophobicContact CB-CD2 3.55Å; A31-Y155 HydrophobicContact CB-CE2 3.96Å; A31-Y155 HydrophobicContact CB-CG 3.85Å; A31-T156 CarbonylContact C-O 3.59Å; A31-A158 WeakPolarHBondContact O-CB 3.44Å; A31-R162 PolarHBondContact O-NE 2.98Å; A31-R162 PolarHBondContact O-NH2 2.97Å
32E97.5Very high96.5Very high46 Ų4668.1 Ų68.122%0.21538%0.376CS..SBendtrans-67.2-52.3-179.2176.963.317800110.6T156 A158 R161 R162E32-T156 HydrophobicContact CB-CG2 3.88Å; E32-T156 WeakPolarHBondContact CB-O 3.42Å; E32-T156 HydrophobicContact CG-CG2 4.32Å; E32-T156 PolarHBondContact N-O 3.13Å; E32-A158 HydrophobicContact CB-CB 4.3Å; E32-A158 VanDerWaalsContact OE2-CA 3.26Å; E32-A158 WeakPolarHBondContact OE2-CA 3.39Å; E32-R161 VanDerWaalsContact CD-CB 3.44Å; E32-R161 WeakPolarHBondContact OE1-CB 3.38Å; E32-R161 WeakPolarHBondContact OE1-CD 3.32Å; E32-R161 WeakPolarHBondContact OE2-CB 3.47Å; E32-R162 VanDerWaalsContact O-CD 3.26Å; E32-R162 WeakPolarHBondContact O-CD 3.36Å; E32-R162 PolarHBondContact O-NE 3.38Å; E32-R162 WeakPolarHBondContact OE2-CB 3.4Å; E32-R162 PolarHBondContact OE2-N 3.39Å
33E96.4Very high96.5Very high147 Ų14768.3 Ų68.369%0.68738%0.375SS*.SBendtrans-85.4140.4167.6-65.9179.6-169.700109.3A31 L35A31-E33 VanDerWaalsContact CB-O 3.31Å; A31-E33 WeakPolarHBondContact CB-O 3.07Å; E33-L35 PolarHBondContact O-N 3.37Å; E33-L35 VanDerWaalsContact O-N 3.14Å
34I97.9Very high96.6Very high84 Ų8466.6 Ų66.643%0.43136%0.363SS..  trans-66.1115.9177.4-59.6-59.2000108.3N21 Q36N21-I34 HydrophobicContact CB-CD1 4.04Å; N21-I34 WeakPolarHBondContact ND2-CG2 3.28Å; N21-I34 WeakPolarHBondContact OD1-CA 3.33Å; I34-Q36 PolarHBondContact O-N 3.09Å; I34-Q36 PolarHBondContact O-NE2 3.21Å
35L98.6Very high96.9Very high7 Ų763.8 Ų63.84%0.03733%0.334CS..  trans-61.6110.4171.7-55.3-174.6000108.2R17 R20 N21 A31 E33 V116 A118 Y155R17-L35 HydrophobicContact CB-CB 4.11Å; R17-L35 HydrophobicContact CB-CD1 4.38Å; R20-L35 HydrophobicContact CB-CD1 3.79Å; R20-L35 HydrophobicContact CG-CD1 4.42Å; N21-L35 PolarHBondContact ND2-N 3.07Å; N21-L35 PolarHBondContact ND2-O 3.05Å; N21-L35 PolarHBondContact OD1-N 2.04Å; A31-L35 HydrophobicContact CB-CD1 4.3Å; A31-L35 HydrophobicContact CB-CD2 4.04Å; A31-L35 HydrophobicContact CB-CG 3.83Å; E33-L35 PolarHBondContact O-N 3.37Å; E33-L35 VanDerWaalsContact O-N 3.14Å; L35-V116 HydrophobicContact CD1-CB 4.14Å; L35-V116 VanDerWaalsContact CD1-O 3.31Å; L35-V116 WeakPolarHBondContact CD1-O 3.4Å; L35-A118 HydrophobicContact CD2-CB 3.92Å; L35-Y155 HydrophobicContact CD1-CD1 4.16Å; L35-Y155 HydrophobicContact CD1-CE1 4.44Å; L35-Y155 HydrophobicContact CD2-CD1 4.34Å; L35-Y155 HydrophobicContact CD2-CG 4.36Å
36Q98.5Very high97.1Very high120 Ų12062.8 Ų62.856%0.56134%0.34SS*.PPolyproline II helixtrans-66.7147.8177.3-61.9-52.5-6300110R17 I34 L38R17-Q36 VanDerWaalsContact CZ-O 3.27Å; R17-Q36 PolarHBondContact NE-O 3.15Å; R17-Q36 PolarHBondContact NH2-O 2.96Å; I34-Q36 PolarHBondContact O-N 3.09Å; I34-Q36 PolarHBondContact O-NE2 3.21Å; Q36-L38 PolarHBondContact O-N 2.64Å
37P98.8Very high97.5Very high79 Ų7954.8 Ų54.851%0.51331%0.309SS..PPolyproline II helixtrans-56.9140.2170.726.8-34.3000109.6N14N14-P37 HydrophobicContact CB-CB 4.27Å; N14-P37 WeakPolarHBondContact OD1-CA 3.14Å
38L98.9Very high97.9Very high5 Ų550.8 Ų50.83%0.02627%0.269CS..PPolyproline II helixtrans-66.7147.1169.6-55.9179.5000109.4L10 H13 N14 Q36 T120 A121 V123L10-L38 HydrophobicContact CD1-CB 4.16Å; L10-L38 WeakPolarHBondContact CD1-O 3.46Å; H13-L38 HydrophobicContact CB-CD1 4.2Å; N14-L38 PolarHBondContact ND2-O 3.45Å; N14-L38 VanDerWaalsContact ND2-O 3.15Å; N14-L38 PolarHBondContact OD1-N 3.04Å; Q36-L38 PolarHBondContact O-N 2.64Å; L38-T120 HydrophobicContact CD2-CG2 3.85Å; L38-T120 WeakPolarHBondContact CD2-O 3.31Å; L38-A121 CarbonylContact C-O 3.44Å; L38-A121 WeakPolarHBondContact CA-O 3.33Å; L38-V123 HydrophobicContact CB-CG1 3.83Å; L38-V123 HydrophobicContact CD1-CB 4.02Å; L38-V123 HydrophobicContact CD1-CG1 3.9Å
39E98.7Very high98.1Very high120 Ų12051.7 Ų51.756%0.56127%0.272SS*.EExtended strand (participates in β ladder)trans-98.6145.5170.2-67.2179.6-166.400109.9A121 Y122 V123E39-A121 PolarHBondContact N-O 2.74Å; E39-Y122 HydrophobicContact CB-CD1 3.85Å; E39-Y122 HydrophobicContact CB-CE1 3.9Å; E39-Y122 WeakPolarHBondContact O-CA 3.35Å; E39-Y122 WeakPolarHBondContact OE2-CE1 3.24Å; E39-V123 PolarHBondContact O-N 3.22Å
40W98.8Very high98.1Very high67 Ų6753.4 Ų53.425%0.25429%0.286SS..EExtended strand (participates in β ladder)trans-73.9137.1174.1-172-96.1000110.6M1 A6 I9 L10 D42 A45 V123 C125M1-W40 HydrophobicContact SD-CH2 3.68Å; M1-W40 HydrophobicContact SD-CZ2 4.28Å; A6-W40 HydrophobicContact CB-CD2 4.41Å; A6-W40 HydrophobicContact CB-CE3 4.43Å; A6-W40 HydrophobicContact CB-CH2 3.71Å; A6-W40 HydrophobicContact CB-CZ2 3.7Å; A6-W40 HydrophobicContact CB-CZ3 4.11Å; I9-W40 HydrophobicContact CG2-CH2 4.32Å; I9-W40 HydrophobicContact CG2-CZ3 3.86Å; L10-W40 HydrophobicContact CB-CE3 4.36Å; L10-W40 HydrophobicContact CD2-CB 4.14Å; W40-D42 VanDerWaalsContact CD1-OD1 3.31Å; W40-D42 PolarHBondContact NE1-OD1 3.13Å; W40-A45 HydrophobicContact CH2-CB 4.29Å; W40-A45 HydrophobicContact CZ2-CB 3.43Å; W40-A45 VanDerWaalsContact CZ2-CB 3.43Å; W40-V123 CarbonylContact C-O 3.56Å; W40-V123 VanDerWaalsContact CA-O 3.3Å; W40-V123 WeakPolarHBondContact CA-O 3.39Å; W40-C125 HydrophobicContact CH2-CB 3.92Å; W40-C125 HydrophobicContact CZ3-CB 4.16Å
41D98.7Very high98.1Very high13 Ų1353.3 Ų53.37%0.0728%0.284CS..  trans-127.5123.3172.5-175.5-88.3000111.4E43 L44 A45 K68 W69 Y122 V123D41-E43 PolarHBondContact O-N 3.21Å; D41-E43 WeakPolarHBondContact OD1-CB 3.39Å; D41-E43 PolarHBondContact OD1-N 3.17Å; D41-E43 VanDerWaalsContact OD1-N 3.13Å; D41-L44 HydrophobicContact CB-CB 4.3Å; D41-L44 HydrophobicContact CB-CD1 4.04Å; D41-L44 HydrophobicContact CB-CG 4.11Å; D41-L44 PolarHBondContact O-N 2.97Å; D41-L44 PolarHBondContact OD1-N 3.03Å; D41-A45 PolarHBondContact O-N 3.05Å; D41-K68 WeakPolarHBondContact OD2-CE 3.35Å; D41-K68 IonicContact OD2-NZ 3.45Å; D41-K68 PolarHBondContact OD2-NZ 3.4Å; D41-W69 HydrophobicContact CB-CZ2 4.48Å; D41-W69 PolarHBondContact OD1-NE1 3.14Å; D41-W69 WeakPolarHBondContact OD2-CZ2 3.48Å; D41-W69 PolarHBondContact OD2-NE1 2.82Å; D41-Y122 HydrophobicContact CB-CD1 4.36Å; D41-V123 PolarHBondContact N-O 3.42Å
42D98Very high98.1Very high122 Ų12253.3 Ų53.365%0.65228%0.284SS*.Hα-helixtrans-71.8-27.6-173.9-70.2-37.3000113.3W40 A45 A46W40-D42 VanDerWaalsContact CD1-OD1 3.31Å; W40-D42 PolarHBondContact NE1-OD1 3.13Å; D42-A45 PolarHBondContact O-N 2.98Å; D42-A46 VanDerWaalsContact O-CB 3.31Å; D42-A46 WeakPolarHBondContact O-CB 3.07Å; D42-A46 PolarHBondContact O-N 3.41Å
43E98.1Very high98Very high85 Ų8557.6 Ų57.640%0.39730%0.302SS..Hα-helixtrans-69.8-43.9175.9-58.3-171124.900110.1D41 A45 A46 A47 V66 G67 K68D41-E43 PolarHBondContact O-N 3.21Å; D41-E43 WeakPolarHBondContact OD1-CB 3.39Å; D41-E43 PolarHBondContact OD1-N 3.17Å; D41-E43 VanDerWaalsContact OD1-N 3.13Å; E43-A45 VanDerWaalsContact C-N 3.34Å; E43-A45 PolarHBondContact O-N 3.48Å; E43-A46 PolarHBondContact O-N 3.17Å; E43-A47 PolarHBondContact O-N 2.76Å; E43-V66 HydrophobicContact CB-CG1 4.38Å; E43-V66 VanDerWaalsContact O-CG1 3.32Å; E43-V66 WeakPolarHBondContact O-CG1 3.39Å; E43-G67 WeakPolarHBondContact OE2-CA 3.45Å; E43-K68 WeakPolarHBondContact OE2-CG 3.49Å; E43-K68 PolarHBondContact OE2-N 3.37Å
44L98.6Very high98Very high0 Ų054.5 Ų54.50%029%0.286CS..Hα-helixtrans-60.3-43.1172.1-64.3-178000111.5D41 A47 A48 V66 W69 V72D41-L44 HydrophobicContact CB-CB 4.3Å; D41-L44 HydrophobicContact CB-CD1 4.04Å; D41-L44 HydrophobicContact CB-CG 4.11Å; D41-L44 PolarHBondContact O-N 2.97Å; D41-L44 PolarHBondContact OD1-N 3.03Å; L44-A47 PolarHBondContact O-N 2.81Å; L44-A48 WeakPolarHBondContact O-CB 3.31Å; L44-A48 PolarHBondContact O-N 2.81Å; L44-V66 HydrophobicContact CD2-CB 4.05Å; L44-V66 HydrophobicContact CD2-CG1 3.94Å; L44-W69 HydrophobicContact CD2-CB 4.4Å; L44-W69 HydrophobicContact CD2-CG 4.09Å; L44-V72 HydrophobicContact CD2-CG1 3.89Å; L44-V72 HydrophobicContact CD2-CG2 4.03Å
45A98.7Very high97.9Very high11 Ų1151.6 Ų51.69%0.09127%0.273CS..Hα-helixtrans-64.9-43.2179.500000112.3W40 D41 D42 E43 A47 A48 Q49W40-A45 HydrophobicContact CH2-CB 4.29Å; W40-A45 HydrophobicContact CZ2-CB 3.43Å; W40-A45 VanDerWaalsContact CZ2-CB 3.43Å; D41-A45 PolarHBondContact O-N 3.05Å; D42-A45 PolarHBondContact O-N 2.98Å; E43-A45 VanDerWaalsContact C-N 3.34Å; E43-A45 PolarHBondContact O-N 3.48Å; A45-A47 VanDerWaalsContact C-N 3.34Å; A45-A47 PolarHBondContact O-N 3.33Å; A45-A48 PolarHBondContact O-N 2.72Å; A45-Q49 VanDerWaalsContact O-CB 3.26Å; A45-Q49 WeakPolarHBondContact O-CB 3.19Å; A45-Q49 PolarHBondContact O-N 2.82Å
46A98Very high97.8Very high63 Ų6353.8 Ų53.852%0.52129%0.285SS..Hα-helixtrans-61.9-41.9176.200000111.8D42 E43 Q49 S50D42-A46 VanDerWaalsContact O-CB 3.31Å; D42-A46 WeakPolarHBondContact O-CB 3.07Å; D42-A46 PolarHBondContact O-N 3.41Å; E43-A46 PolarHBondContact O-N 3.17Å; A46-Q49 PolarHBondContact O-N 2.78Å; A46-S50 WeakPolarHBondContact O-CB 3.31Å; A46-S50 PolarHBondContact O-N 2.84Å
47A97.8Very high97.4Very high24 Ų2449.2 Ų49.220%0.19827%0.265CS..Hα-helixtrans-65.9-46.1175.800000112.3E43 L44 A45 Q49 S50 W51 V66 Y144E43-A47 PolarHBondContact O-N 2.76Å; L44-A47 PolarHBondContact O-N 2.81Å; A45-A47 VanDerWaalsContact C-N 3.34Å; A45-A47 PolarHBondContact O-N 3.33Å; A47-Q49 VanDerWaalsContact C-N 3.3Å; A47-Q49 PolarHBondContact O-N 2.85Å; A47-S50 WeakPolarHBondContact O-CB 3.35Å; A47-S50 PolarHBondContact O-N 2.92Å; A47-S50 VanDerWaalsContact O-N 3.15Å; A47-W51 WeakPolarHBondContact O-CB 3.15Å; A47-W51 PolarHBondContact O-N 3.28Å; A47-V66 HydrophobicContact CB-CB 4.38Å; A47-V66 HydrophobicContact CB-CG1 3.49Å; A47-V66 VanDerWaalsContact CB-CG1 3.49Å; A47-V66 HydrophobicContact CB-CG2 3.93Å; A47-Y144 HydrophobicContact CB-CD2 3.92Å; A47-Y144 HydrophobicContact CB-CE2 3.93Å
48A98.1Very high96.9Very high0 Ų054.5 Ų54.50%028%0.276CS..Hα-helixtrans-59.6-41.3176.100000111.8L44 A45 W51 S52 A142 Y144L44-A48 WeakPolarHBondContact O-CB 3.31Å; L44-A48 PolarHBondContact O-N 2.81Å; A45-A48 PolarHBondContact O-N 2.72Å; A48-W51 PolarHBondContact O-N 2.94Å; A48-S52 WeakPolarHBondContact O-CB 3.32Å; A48-S52 PolarHBondContact O-N 2.96Å; A48-A142 HydrophobicContact CB-CB 4.43Å; A48-Y144 HydrophobicContact CB-CD1 3.6Å; A48-Y144 HydrophobicContact CB-CE1 4.14Å; A48-Y144 HydrophobicContact CB-CG 4.02Å
49Q98.2Very high96.4Very high43 Ų4356.6 Ų56.620%0.20129%0.286CS..Hα-helixtrans-67-36.7175.7-179.161.185.200112.7A45 A46 A47 S52 K53 F127 T128A45-Q49 VanDerWaalsContact O-CB 3.26Å; A45-Q49 WeakPolarHBondContact O-CB 3.19Å; A45-Q49 PolarHBondContact O-N 2.82Å; A46-Q49 PolarHBondContact O-N 2.78Å; A47-Q49 VanDerWaalsContact C-N 3.3Å; A47-Q49 PolarHBondContact O-N 2.85Å; Q49-S52 PolarHBondContact NE2-OG 3.36Å; Q49-S52 VanDerWaalsContact NE2-OG 3.13Å; Q49-S52 PolarHBondContact O-OG 3.41Å; Q49-S52 VanDerWaalsContact O-OG 3.04Å; Q49-K53 WeakPolarHBondContact O-CG 3.33Å; Q49-F127 PolarHBondContact NE2-O 3.37Å; Q49-F127 PolarHBondContact OE1-O 3.03Å; Q49-T128 PolarHBondContact NE2-OG1 2.81Å
50S96.9Very high95.7Very high74 Ų7459.1 Ų59.152%0.51730%0.298SS..Hα-helixtrans-66-45.3174.4-168.80000110.9A46 A47 S52 K53A46-S50 WeakPolarHBondContact O-CB 3.31Å; A46-S50 PolarHBondContact O-N 2.84Å; A47-S50 WeakPolarHBondContact O-CB 3.35Å; A47-S50 PolarHBondContact O-N 2.92Å; A47-S50 VanDerWaalsContact O-N 3.15Å; S50-S52 PolarHBondContact O-N 3.28Å; S50-K53 WeakPolarHBondContact O-CB 3.32Å; S50-K53 PolarHBondContact O-N 3.17Å
51W97.2Very high95.1Very high9 Ų961 Ų613%0.03431%0.31CS..Hα-helixtrans-63-43.8178.5-174.391000112.1A47 A48 K53 K54 E59 R74 S76 L140 A142 Y144A47-W51 WeakPolarHBondContact O-CB 3.15Å; A47-W51 PolarHBondContact O-N 3.28Å; A48-W51 PolarHBondContact O-N 2.94Å; W51-K53 PolarHBondContact O-N 3.21Å; W51-K53 VanDerWaalsContact O-N 3.15Å; W51-K54 WeakPolarHBondContact O-CB 3.25Å; W51-K54 WeakPolarHBondContact O-CG 3.46Å; W51-K54 PolarHBondContact O-N 3.5Å; W51-K54 VanDerWaalsContact O-N 3.1Å; W51-E59 HydrophobicContact CZ2-CB 3.78Å; W51-R74 VanDerWaalsContact CZ2-CZ 3.48Å; W51-S76 VanDerWaalsContact CH2-CB 3.43Å; W51-S76 WeakPolarHBondContact CH2-OG 3.33Å; W51-S76 VanDerWaalsContact CZ3-CB 3.47Å; W51-L140 HydrophobicContact CE3-CD2 4.42Å; W51-L140 HydrophobicContact CH2-CD1 4.3Å; W51-L140 HydrophobicContact CH2-CD2 4.37Å; W51-L140 HydrophobicContact CZ3-CD1 3.86Å; W51-L140 HydrophobicContact CZ3-CD2 3.85Å; W51-L140 HydrophobicContact CZ3-CG 3.97Å; W51-A142 HydrophobicContact CE3-CB 3.57Å; W51-A142 HydrophobicContact CZ3-CB 3.79Å; W51-Y144 HydrophobicContact CB-CE1 4.27Å; W51-Y144 WeakPolarHBondContact CB-OH 3.24Å; W51-Y144 VanDerWaalsContact CD1-OH 3.29Å; W51-Y144 HydrophobicContact CG-CE1 4.42Å; W51-Y144 VanDerWaalsContact CG-OH 3.3Å
52S97.2Very high94.5Very high0 Ų065.8 Ų65.80%034%0.341CS..Hα-helixtrans-61.2-27.718073.80000113.2A48 Q49 S50 K54 C55 F127 T128 L140A48-S52 WeakPolarHBondContact O-CB 3.32Å; A48-S52 PolarHBondContact O-N 2.96Å; Q49-S52 PolarHBondContact NE2-OG 3.36Å; Q49-S52 VanDerWaalsContact NE2-OG 3.13Å; Q49-S52 PolarHBondContact O-OG 3.41Å; Q49-S52 VanDerWaalsContact O-OG 3.04Å; S50-S52 PolarHBondContact O-N 3.28Å; S52-K54 PolarHBondContact O-N 3.28Å; S52-C55 PolarHBondContact O-N 3.28Å; S52-F127 WeakPolarHBondContact OG-CA 3.26Å; S52-F127 PolarHBondContact OG-O 3.17Å; S52-T128 WeakPolarHBondContact O-CB 3.26Å; S52-T128 PolarHBondContact O-OG1 3.15Å; S52-T128 PolarHBondContact OG-N 3.27Å; S52-T128 PolarHBondContact OG-OG1 3.48Å; S52-L140 WeakPolarHBondContact CB-O 3.2Å
53K97Very high94.1Very high136 Ų13662 Ų6259%0.59132%0.321SS*.THydrogen-bonded Turntrans-65.1-20.7178.9-72.6167.7-175.5174.90113.4Q49 S50 W51 C55 T128Q49-K53 WeakPolarHBondContact O-CG 3.33Å; S50-K53 WeakPolarHBondContact O-CB 3.32Å; S50-K53 PolarHBondContact O-N 3.17Å; W51-K53 PolarHBondContact O-N 3.21Å; W51-K53 VanDerWaalsContact O-N 3.15Å; K53-C55 PolarHBondContact O-N 3.12Å; K53-T128 WeakPolarHBondContact CA-OG1 3.48Å; K53-T128 PolarHBondContact N-OG1 3.08Å
54K95.9Very high93.5Very high83 Ų8360.3 Ų60.336%0.36133%0.326SS..THydrogen-bonded Turntrans-64.8-21.1174.2-62.6-179172.9-170.10112.3W51 S52 N56 E59 E61W51-K54 WeakPolarHBondContact O-CB 3.25Å; W51-K54 WeakPolarHBondContact O-CG 3.46Å; W51-K54 PolarHBondContact O-N 3.5Å; W51-K54 VanDerWaalsContact O-N 3.1Å; S52-K54 PolarHBondContact O-N 3.28Å; K54-N56 PolarHBondContact O-N 2.68Å; K54-N56 VanDerWaalsContact O-N 3.08Å; K54-E59 HydrophobicContact CD-CG 3.76Å; K54-E59 IonicContact NZ-OE1 3.24Å; K54-E59 PolarHBondContact NZ-OE1 2.98Å; K54-E61 IonicContact NZ-OE2 2.8Å; K54-E61 PolarHBondContact NZ-OE2 2.85Å
55C96.1Very high93.3Very high22 Ų2266.1 Ų66.115%0.14936%0.357CS..  trans56.620.7-177.1-71.10000114.4S52 K53 C130 Q132 Y133S52-C55 PolarHBondContact O-N 3.28Å; K53-C55 PolarHBondContact O-N 3.12Å; C55-C130 WeakPolarHBondContact CA-SG 3.26Å; C55-C130 HydrophobicContact CB-CB 3.64Å; C55-C130 WeakPolarHBondContact CB-SG 3.3Å; C55-C130 VanDerWaalsContact SG-CA 3.54Å; C55-C130 WeakPolarHBondContact SG-CB 3.36Å; C55-C130 CovalentContact SG-SG 2.03Å; C55-C130 PolarHBondContact SG-SG 3.28Å; C55-Q132 PolarHBondContact O-NE2 2.04Å; C55-Y133 WeakPolarHBondContact O-CE2 3.08Å; C55-Y133 PolarHBondContact O-OH 3.09Å; C55-Y133 VanDerWaalsContact O-OH 3.13Å
56N95Very high93.1Very high54 Ų5466.1 Ų66.129%0.28936%0.356SS..  trans-117103.6177.4179.518.7000109.8K54 Y58 E59K54-N56 PolarHBondContact O-N 2.68Å; K54-N56 VanDerWaalsContact O-N 3.08Å; N56-Y58 PolarHBondContact O-N 3.23Å; N56-Y58 PolarHBondContact OD1-N 3.03Å; N56-Y58 VanDerWaalsContact OD1-N 3.15Å; N56-E59 HydrophobicContact CB-CB 4.24Å; N56-E59 PolarHBondContact ND2-N 3.4Å; N56-E59 PolarHBondContact ND2-OE2 2.93Å; N56-E59 VanDerWaalsContact O-CB 3.24Å; N56-E59 WeakPolarHBondContact O-CB 3.2Å; N56-E59 PolarHBondContact O-N 3.08Å
57P90.1Very high93Very high23 Ų2365.8 Ų65.815%0.14936%0.359CS..THydrogen-bonded Turntrans-67.6-21.2178.227.4-33.4000112.6E59 I78 Y133 L140P57-E59 VanDerWaalsContact C-N 3.27Å; P57-I78 HydrophobicContact CB-CD1 4.44Å; P57-I78 HydrophobicContact CB-CG1 4.33Å; P57-I78 HydrophobicContact CG-CD1 4.23Å; P57-I78 HydrophobicContact CG-CG1 4.04Å; P57-Y133 WeakPolarHBondContact CD-OH 3.31Å; P57-L140 HydrophobicContact CB-CD1 3.89Å
58Y88.8Confident92.9Very high190 Ų19071.3 Ų71.375%0.74538%0.378SS*.THydrogen-bonded Turntrans-91.416177.4-50-71.3000112.3N56 E60N56-Y58 PolarHBondContact O-N 3.23Å; N56-Y58 PolarHBondContact OD1-N 3.03Å; N56-Y58 VanDerWaalsContact OD1-N 3.15Å; Y58-E60 PolarHBondContact O-N 3.37Å
59E87.9Confident92.8Very high49 Ų4973 Ų7323%0.22939%0.385CS..  trans-68104.6176.7179.872-172.400110.3W51 K54 N56 P57 E61 R74W51-E59 HydrophobicContact CZ2-CB 3.78Å; K54-E59 HydrophobicContact CD-CG 3.76Å; K54-E59 IonicContact NZ-OE1 3.24Å; K54-E59 PolarHBondContact NZ-OE1 2.98Å; N56-E59 HydrophobicContact CB-CB 4.24Å; N56-E59 PolarHBondContact ND2-N 3.4Å; N56-E59 PolarHBondContact ND2-OE2 2.93Å; N56-E59 VanDerWaalsContact O-CB 3.24Å; N56-E59 WeakPolarHBondContact O-CB 3.2Å; N56-E59 PolarHBondContact O-N 3.08Å; P57-E59 VanDerWaalsContact C-N 3.27Å; E59-E61 VanDerWaalsContact C-N 3.28Å; E59-E61 HydrophobicContact CG-CB 4.17Å; E59-E61 PolarHBondContact O-N 3.37Å; E59-R74 PolarHBondContact O-NH2 3.24Å
60E85Confident92.7Very high173 Ų17377.3 Ų77.381%0.80841%0.409SS*.  trans-86.28.7-177.8-68.8178.3-170.700114Y58 P62Y58-E60 PolarHBondContact O-N 3.37Å; E60-P62 WeakPolarHBondContact O-CD 3.3Å; E60-P62 VanDerWaalsContact O-N 3.13Å
61E86.7Confident92.6Very high108 Ų10875.4 Ų75.451%0.50540%0.396SS..  trans-52.2125.6177.9-173.2-178.6-155.300109.9K54 E59 I63 R74K54-E61 IonicContact NZ-OE2 2.8Å; K54-E61 PolarHBondContact NZ-OE2 2.85Å; E59-E61 VanDerWaalsContact C-N 3.28Å; E59-E61 HydrophobicContact CG-CB 4.17Å; E59-E61 PolarHBondContact O-N 3.37Å; E61-I63 PolarHBondContact O-N 3.48Å; E61-R74 PolarHBondContact O-NH1 2.94Å
62P85.6Confident92.7Very high112 Ų11275.5 Ų75.573%0.72740%0.397SS*.  trans-55.8132.8175.4-24.333.4000110.1E60 G64E60-P62 WeakPolarHBondContact O-CD 3.3Å; E60-P62 VanDerWaalsContact O-N 3.13Å; P62-G64 PolarHBondContact O-N 3.25Å
63I88.5Confident92.6Very high44 Ų4475.9 Ų75.923%0.22640%0.401CS..  trans-61.4-31.6-177.9-61.4162.1000111.6E61 V66 V72 R74 Y144E61-I63 PolarHBondContact O-N 3.48Å; I63-V66 HydrophobicContact CG2-CG2 3.82Å; I63-V72 VanDerWaalsContact CD1-O 3.32Å; I63-V72 WeakPolarHBondContact CD1-O 3.49Å; I63-V72 HydrophobicContact CG2-CB 3.69Å; I63-V72 HydrophobicContact CG2-CG1 3.68Å; I63-R74 HydrophobicContact CD1-CB 3.55Å; I63-R74 HydrophobicContact CG1-CB 4.34Å; I63-Y144 HydrophobicContact CG1-CE2 4.34Å; I63-Y144 HydrophobicContact CG2-CD2 4.02Å; I63-Y144 HydrophobicContact CG2-CE2 3.55Å
64G86.7Confident92.6Very high49 Ų4972.3 Ų72.351%0.50538%0.384SS..  trans63-144.1-173.700000111.7P62P62-G64 PolarHBondContact O-N 3.25Å
65N92.9Very high92.7Very high121 Ų12168.7 Ų68.765%0.64737%0.369SS*.  trans-93.4144.7171.9-63.2-17.8000109.8W69 N70N65-W69 VanDerWaalsContact CA-O 3.31Å; N65-W69 WeakPolarHBondContact CA-O 3.48Å; N65-N70 WeakPolarHBondContact OD1-CA 3.48Å
66V96.2Very high92.7Very high12 Ų1269.3 Ų69.37%0.07337%0.373CS..BIsolated β-bridgetrans-121.3107.4173177.90000108.6E43 L44 A47 I63 K68 W69 V72 Y144E43-V66 HydrophobicContact CB-CG1 4.38Å; E43-V66 VanDerWaalsContact O-CG1 3.32Å; E43-V66 WeakPolarHBondContact O-CG1 3.39Å; L44-V66 HydrophobicContact CD2-CB 4.05Å; L44-V66 HydrophobicContact CD2-CG1 3.94Å; A47-V66 HydrophobicContact CB-CB 4.38Å; A47-V66 HydrophobicContact CB-CG1 3.49Å; A47-V66 VanDerWaalsContact CB-CG1 3.49Å; A47-V66 HydrophobicContact CB-CG2 3.93Å; I63-V66 HydrophobicContact CG2-CG2 3.82Å; V66-K68 PolarHBondContact O-N 3.43Å; V66-W69 PolarHBondContact N-O 2.76Å; V66-W69 WeakPolarHBondContact O-CB 3.18Å; V66-W69 VanDerWaalsContact O-CD1 3.28Å; V66-W69 PolarHBondContact O-N 3.45Å; V66-V72 HydrophobicContact CB-CG2 4.07Å; V66-V72 HydrophobicContact CG2-CB 4.44Å; V66-V72 HydrophobicContact CG2-CG1 4.24Å; V66-V72 HydrophobicContact CG2-CG2 4.1Å; V66-Y144 HydrophobicContact CG2-CD2 4.06Å; V66-Y144 HydrophobicContact CG2-CE2 4.2Å
67G94.6Very high92.7Very high56 Ų5667.4 Ų67.458%0.57736%0.363SS*.THydrogen-bonded Turntrans55-122.2-176.300000111.3E43 W69E43-G67 WeakPolarHBondContact OE2-CA 3.45Å; G67-W69 VanDerWaalsContact C-N 3.3Å; G67-W69 PolarHBondContact O-N 2.86Å
68K95.5Very high93Very high139 Ų13968.1 Ų68.160%0.60437%0.365SS*.THydrogen-bonded Turntrans-76.9-8.3176.572-164175.2-167.80114.9D41 E43 V66D41-K68 WeakPolarHBondContact OD2-CE 3.35Å; D41-K68 IonicContact OD2-NZ 3.45Å; D41-K68 PolarHBondContact OD2-NZ 3.4Å; E43-K68 WeakPolarHBondContact OE2-CG 3.49Å; E43-K68 PolarHBondContact OE2-N 3.37Å; V66-K68 PolarHBondContact O-N 3.43Å
69W97.4Very high93.4Very high37 Ų3761 Ų6114%0.1434%0.339CS..BIsolated β-bridgetrans-94.1125.7-173.1-51.1111.4000112.4D41 L44 N65 V66 G67 V72 Y122D41-W69 HydrophobicContact CB-CZ2 4.48Å; D41-W69 PolarHBondContact OD1-NE1 3.14Å; D41-W69 WeakPolarHBondContact OD2-CZ2 3.48Å; D41-W69 PolarHBondContact OD2-NE1 2.82Å; L44-W69 HydrophobicContact CD2-CB 4.4Å; L44-W69 HydrophobicContact CD2-CG 4.09Å; N65-W69 VanDerWaalsContact CA-O 3.31Å; N65-W69 WeakPolarHBondContact CA-O 3.48Å; V66-W69 PolarHBondContact N-O 2.76Å; V66-W69 WeakPolarHBondContact O-CB 3.18Å; V66-W69 VanDerWaalsContact O-CD1 3.28Å; V66-W69 PolarHBondContact O-N 3.45Å; G67-W69 VanDerWaalsContact C-N 3.3Å; G67-W69 PolarHBondContact O-N 2.86Å; W69-V72 HydrophobicContact CB-CG2 3.66Å; W69-Y122 HydrophobicContact CH2-CD1 4.11Å; W69-Y122 AromaticContact CH2-CD2 3.13Å; W69-Y122 HydrophobicContact CH2-CD2 3.13Å; W69-Y122 HydrophobicContact CH2-CE1 4.16Å; W69-Y122 AromaticContact CH2-CE2 3.2Å; W69-Y122 HydrophobicContact CH2-CE2 3.2Å; W69-Y122 AromaticContact CH2-CG 3.62Å; W69-Y122 HydrophobicContact CH2-CG 3.62Å; W69-Y122 AromaticContact CH2-CZ 3.74Å; W69-Y122 AromaticContact CZ2-CD1 3.95Å; W69-Y122 HydrophobicContact CZ2-CD1 3.95Å; W69-Y122 AromaticContact CZ2-CD2 3.6Å; W69-Y122 HydrophobicContact CZ2-CD2 3.6Å; W69-Y122 HydrophobicContact CZ2-CE1 4.32Å; W69-Y122 HydrophobicContact CZ2-CE2 4.01Å; W69-Y122 AromaticContact CZ2-CG 3.56Å; W69-Y122 HydrophobicContact CZ2-CG 3.56Å; W69-Y122 AromaticContact CZ3-CD2 3.72Å; W69-Y122 HydrophobicContact CZ3-CD2 3.72Å; W69-Y122 AromaticContact CZ3-CE2 3.84Å; W69-Y122 HydrophobicContact CZ3-CE2 3.84Å
70N95.5Very high93.7Very high132 Ų13260.6 Ų60.671%0.70634%0.342SS*.SBendtrans-103.5-3.1-178.466.5-6.3000114.6N65N65-N70 WeakPolarHBondContact OD1-CA 3.48Å
71S95.9Very high94.2Very high35 Ų3558.3 Ų58.325%0.24533%0.331CS..SBendtrans-140.186.9-177-177.10000108.6P147 K148S71-P147 CarbonylContact O-C 3.55Å; S71-P147 VanDerWaalsContact O-CA 3.27Å; S71-P147 WeakPolarHBondContact O-CA 3.35Å; S71-K148 PolarHBondContact O-N 3.19Å; S71-K148 WeakPolarHBondContact OG-CG 3.36Å
72V97.9Very high94.7Very high10 Ų1053.8 Ų53.86%0.06131%0.31CS..  trans-114.5130.8-172.1-175.70000110.6L44 I63 V66 W69 Y144 Y145 K148L44-V72 HydrophobicContact CD2-CG1 3.89Å; L44-V72 HydrophobicContact CD2-CG2 4.03Å; I63-V72 VanDerWaalsContact CD1-O 3.32Å; I63-V72 WeakPolarHBondContact CD1-O 3.49Å; I63-V72 HydrophobicContact CG2-CB 3.69Å; I63-V72 HydrophobicContact CG2-CG1 3.68Å; V66-V72 HydrophobicContact CB-CG2 4.07Å; V66-V72 HydrophobicContact CG2-CB 4.44Å; V66-V72 HydrophobicContact CG2-CG1 4.24Å; V66-V72 HydrophobicContact CG2-CG2 4.1Å; W69-V72 HydrophobicContact CB-CG2 3.66Å; V72-Y144 HydrophobicContact CG1-CD2 3.68Å; V72-Y144 HydrophobicContact CG1-CG 4.13Å; V72-Y145 CarbonylContact C-O 3.6Å; V72-Y145 VanDerWaalsContact CA-O 3.25Å; V72-Y145 WeakPolarHBondContact CA-O 3.24Å; V72-K148 VanDerWaalsContact C-CB 3.49Å
73G96.5Very high95.3Very high8 Ų850 Ų508%0.08229%0.288CS..EExtended strand (participates in β ladder)trans-102160.2172.300000110.6Y144 Y145 K148G73-Y144 CarbonylContact O-C 3.52Å; G73-Y144 VanDerWaalsContact O-CA 3.27Å; G73-Y144 WeakPolarHBondContact O-CA 3.21Å; G73-Y145 PolarHBondContact N-O 3.47Å; G73-Y145 PolarHBondContact O-N 3.05Å; G73-K148 VanDerWaalsContact N-CB 3.29Å
74R96.6Very high95.7Very high62 Ų6248.7 Ų48.723%0.23429%0.286CS..EExtended strand (participates in β ladder)trans-134.2130177.3177.617972.9-1443.1110.1W51 E59 E61 I63 C143 Y144W51-R74 VanDerWaalsContact CZ2-CZ 3.48Å; E59-R74 PolarHBondContact O-NH2 3.24Å; E61-R74 PolarHBondContact O-NH1 2.94Å; I63-R74 HydrophobicContact CD1-CB 3.55Å; I63-R74 HydrophobicContact CG1-CB 4.34Å; R74-C143 WeakPolarHBondContact CA-O 3.19Å; R74-Y144 HydrophobicContact CB-CD1 4.13Å; R74-Y144 HydrophobicContact CB-CE1 3.94Å; R74-Y144 VanDerWaalsContact CD-CE1 3.4Å; R74-Y144 HydrophobicContact CG-CD1 3.91Å; R74-Y144 HydrophobicContact CG-CE1 3.5Å; R74-Y144 VanDerWaalsContact CG-CE1 3.5Å
75N97Very high96.3Very high7 Ų746.4 Ų46.44%0.03726%0.262CS..EExtended strand (participates in β ladder)trans-106.7141.9158.5-65-4.9000108.2W89 S111 A142 C143 Y145N75-W89 HydrophobicContact CB-CD2 3.68Å; N75-W89 VanDerWaalsContact CB-CE2 3.5Å; N75-W89 HydrophobicContact CB-CE3 3.9Å; N75-W89 HydrophobicContact CB-CG 4.32Å; N75-W89 HydrophobicContact CB-CH2 3.81Å; N75-W89 HydrophobicContact CB-CZ2 3.58Å; N75-W89 HydrophobicContact CB-CZ3 3.96Å; N75-S111 WeakPolarHBondContact ND2-CA 3.22Å; N75-S111 PolarHBondContact ND2-O 3.42Å; N75-S111 WeakPolarHBondContact OD1-CA 3.39Å; N75-A142 CarbonylContact O-C 3.51Å; N75-A142 VanDerWaalsContact O-CA 3.27Å; N75-A142 WeakPolarHBondContact O-CA 3.22Å; N75-C143 PolarHBondContact N-O 2.66Å; N75-C143 PolarHBondContact O-N 3.45Å; N75-Y145 HydrophobicContact CB-CE2 3.8Å; N75-Y145 PolarHBondContact ND2-OH 2.81Å
76S96.5Very high96.5Very high34 Ų3440.6 Ų40.624%0.23823%0.231CC..EExtended strand (participates in β ladder)trans-147.7146.6176.754.40000111.7W51 I141W51-S76 VanDerWaalsContact CH2-CB 3.43Å; W51-S76 WeakPolarHBondContact CH2-OG 3.33Å; W51-S76 VanDerWaalsContact CZ3-CB 3.47Å; S76-I141 CarbonylContact C-O 3.53Å; S76-I141 WeakPolarHBondContact CA-O 3.44Å
77V95.7Very high96.6Very high15 Ų1542.1 Ų42.19%0.09124%0.244CC..EExtended strand (participates in β ladder)trans-156.3150.3177.665.30000110.6Q79 A85 Y88 W89 I141V77-Q79 HydrophobicContact CG1-CB 3.97Å; V77-Q79 HydrophobicContact CG2-CB 4.48Å; V77-A85 HydrophobicContact CG1-CB 3.56Å; V77-Y88 HydrophobicContact CB-CD1 4.15Å; V77-Y88 HydrophobicContact CB-CE1 4.36Å; V77-Y88 HydrophobicContact CG2-CD1 3.59Å; V77-Y88 HydrophobicContact CG2-CE1 3.65Å; V77-Y88 HydrophobicContact CG2-CG 4.22Å; V77-W89 HydrophobicContact CB-CZ2 4.34Å; V77-W89 HydrophobicContact CG1-CZ2 3.78Å; V77-I141 PolarHBondContact N-O 3.02Å; V77-I141 PolarHBondContact O-N 3.36Å
78I96.6Very high96.7Very high37 Ų3745 Ų4519%0.1924%0.239CC..EExtended strand (participates in β ladder)trans-85.7116164-57.6-61.9000108.2P57 Y133 S137 M139 L140P57-I78 HydrophobicContact CB-CD1 4.44Å; P57-I78 HydrophobicContact CB-CG1 4.33Å; P57-I78 HydrophobicContact CG-CD1 4.23Å; P57-I78 HydrophobicContact CG-CG1 4.04Å; I78-Y133 HydrophobicContact CD1-CD1 4.24Å; I78-Y133 HydrophobicContact CD1-CD2 3.63Å; I78-Y133 HydrophobicContact CD1-CE1 4.04Å; I78-Y133 HydrophobicContact CD1-CE2 3.38Å; I78-Y133 HydrophobicContact CD1-CG 4.07Å; I78-Y133 HydrophobicContact CG1-CD1 4.09Å; I78-Y133 HydrophobicContact CG1-CD2 4.36Å; I78-Y133 HydrophobicContact CG1-CE1 3.89Å; I78-Y133 HydrophobicContact CG1-CE2 4.17Å; I78-Y133 HydrophobicContact CG1-CG 4.34Å; I78-Y133 HydrophobicContact CG2-CD1 4.06Å; I78-Y133 HydrophobicContact CG2-CD2 4.43Å; I78-Y133 HydrophobicContact CG2-CG 3.93Å; I78-S137 WeakPolarHBondContact CG2-O 3.46Å; I78-M139 WeakPolarHBondContact CA-O 3.31Å; I78-L140 HydrophobicContact CD1-CB 3.7Å; I78-L140 HydrophobicContact CD1-CD1 3.72Å; I78-L140 HydrophobicContact CD1-CG 4.23Å
79Q95.8Very high96.8Very high40 Ų4038.4 Ų38.419%0.18721%0.21CC..EExtended strand (participates in β ladder)trans-150.9166.6-174.2-177.557-78.700110.2V77 E81 A85 M139 I141V77-Q79 HydrophobicContact CG1-CB 3.97Å; V77-Q79 HydrophobicContact CG2-CB 4.48Å; Q79-E81 WeakPolarHBondContact CG-O 3.43Å; Q79-A85 HydrophobicContact CB-CB 4.37Å; Q79-A85 HydrophobicContact CG-CB 4.26Å; Q79-M139 PolarHBondContact N-O 3.18Å; Q79-M139 WeakPolarHBondContact O-CA 3.24Å; Q79-M139 VanDerWaalsContact O-CB 3.24Å; Q79-M139 WeakPolarHBondContact O-CB 3.27Å; Q79-M139 PolarHBondContact O-N 3.4Å; Q79-I141 HydrophobicContact CB-CD1 4.12Å
80S94.4Very high96.8Very high42 Ų4237 Ų3729%0.29421%0.205SC..SBendtrans-93.1-26.7177.858.60000113.8P136S80-P136 WeakPolarHBondContact CB-O 3.44Å
81E96Very high96.8Very high125 Ų12536.4 Ų36.458%0.58420%0.198SC*.  trans-130.1141.6-171.2-66.4178.9-177.400112Q79 G84 A85Q79-E81 WeakPolarHBondContact CG-O 3.43Å; E81-G84 PolarHBondContact O-N 3.08Å; E81-A85 PolarHBondContact O-N 3.06Å
82L97.8Very high96.8Very high13 Ų1336.2 Ų36.27%0.06819%0.193CC..Hα-helixtrans-62.9-45.2178.7-62.6177.7000112.2M1 E5 I9 G84 A85 F127 M139 I141M1-L82 HydrophobicContact CE-CD2 4.2Å; E5-L82 HydrophobicContact CB-CD1 3.53Å; E5-L82 HydrophobicContact CG-CD1 3.78Å; I9-L82 HydrophobicContact CB-CB 4.36Å; I9-L82 HydrophobicContact CD1-CB 4.3Å; I9-L82 HydrophobicContact CD1-CD2 4.4Å; L82-G84 VanDerWaalsContact C-N 3.34Å; L82-A85 WeakPolarHBondContact O-CB 3.14Å; L82-A85 PolarHBondContact O-N 3.41Å; L82-F127 HydrophobicContact CD2-CD1 3.84Å; L82-F127 HydrophobicContact CD2-CE1 4.32Å; L82-F127 HydrophobicContact CD2-CG 4.4Å; L82-M139 HydrophobicContact CD2-CE 3.93Å; L82-M139 HydrophobicContact CG-CE 4.44Å; L82-I141 HydrophobicContact CD2-CD1 3.93Å; L82-I141 HydrophobicContact CD2-CG1 4.11Å; L82-I141 HydrophobicContact CD2-CG2 4.29Å
83A97.9Very high96.7Very high32 Ų3237.1 Ų37.126%0.26420%0.2SC..Hα-helixtrans-64.7-40.3174.900000111.5V12 A85 V86 A87V12-A83 HydrophobicContact CG2-CB 3.97Å; A83-A85 PolarHBondContact O-N 3.39Å; A83-V86 PolarHBondContact O-N 2.86Å; A83-A87 PolarHBondContact O-N 3.39Å
84G97.2Very high96.6Very high17 Ų1743.2 Ų43.218%0.17523%0.231CC..Hα-helixtrans-60.5-30.5175.700000113.6E81 L82 Y88E81-G84 PolarHBondContact O-N 3.08Å; L82-G84 VanDerWaalsContact C-N 3.34Å; G84-Y88 VanDerWaalsContact O-CB 3.3Å; G84-Y88 WeakPolarHBondContact O-CB 3.47Å; G84-Y88 PolarHBondContact O-N 3.15Å
85A97.9Very high96.5Very high0 Ų042.6 Ų42.60%023%0.232CC..Hα-helixtrans-68-44.2175.500000111.8V77 Q79 E81 L82 A83 Y88 W89 I141V77-A85 HydrophobicContact CG1-CB 3.56Å; Q79-A85 HydrophobicContact CB-CB 4.37Å; Q79-A85 HydrophobicContact CG-CB 4.26Å; E81-A85 PolarHBondContact O-N 3.06Å; L82-A85 WeakPolarHBondContact O-CB 3.14Å; L82-A85 PolarHBondContact O-N 3.41Å; A83-A85 PolarHBondContact O-N 3.39Å; A85-Y88 PolarHBondContact O-N 3.46Å; A85-W89 HydrophobicContact CB-CH2 4.37Å; A85-W89 HydrophobicContact CB-CZ2 4.49Å; A85-W89 VanDerWaalsContact O-CD2 3.26Å; A85-W89 PolarHBondContact O-N 3Å; A85-W89 VanDerWaalsContact O-N 3.15Å; A85-I141 HydrophobicContact CB-CB 4.23Å; A85-I141 HydrophobicContact CB-CD1 3.79Å; A85-I141 HydrophobicContact CB-CG2 3.98Å
86V98.6Very high96.4Very high0 Ų043.3 Ų43.30%023%0.234CC..Hα-helixtrans-66.7-43.7176.8-171.70000110.6I9 V12 H13 A83 Y88 W89 M90 I115I9-V86 HydrophobicContact CD1-CG2 4.23Å; I9-V86 HydrophobicContact CG1-CG2 3.68Å; V12-V86 HydrophobicContact CB-CB 4.46Å; V12-V86 HydrophobicContact CG1-CB 3.76Å; V12-V86 HydrophobicContact CG1-CG1 3.82Å; V12-V86 HydrophobicContact CG1-CG2 4.34Å; H13-V86 WeakPolarHBondContact CE1-CG2 3.42Å; A83-V86 PolarHBondContact O-N 2.86Å; V86-Y88 VanDerWaalsContact C-N 3.32Å; V86-Y88 PolarHBondContact O-N 3.37Å; V86-W89 HydrophobicContact CG2-CZ3 4.39Å; V86-W89 PolarHBondContact O-N 3.07Å; V86-M90 HydrophobicContact CG1-CG 4.42Å; V86-M90 VanDerWaalsContact O-CG 3.24Å; V86-M90 WeakPolarHBondContact O-CG 3.28Å; V86-M90 PolarHBondContact O-N 3.14Å; V86-I115 HydrophobicContact CG1-CD1 4.13Å
87A97.7Very high96.4Very high43 Ų4347 Ų4736%0.35525%0.246SC..Hα-helixtrans-57.6-45.6175.900000111.6A83 W89 M90 E91A83-A87 PolarHBondContact O-N 3.39Å; A87-W89 PolarHBondContact O-N 3.42Å; A87-M90 CarbonylContact O-C 3.59Å; A87-M90 WeakPolarHBondContact O-CA 3.32Å; A87-M90 WeakPolarHBondContact O-CB 3.45Å; A87-M90 PolarHBondContact O-N 3.16Å; A87-M90 VanDerWaalsContact O-N 3.07Å; A87-E91 PolarHBondContact O-N 2.85Å; A87-E91 VanDerWaalsContact O-N 3.08Å
88Y96.7Very high96.3Very high116 Ų11647 Ų4746%0.45525%0.245SC..Hα-helixtrans-57-49.2176.1175.2-96.5000112.4V77 G84 A85 V86 M90 E91V77-Y88 HydrophobicContact CB-CD1 4.15Å; V77-Y88 HydrophobicContact CB-CE1 4.36Å; V77-Y88 HydrophobicContact CG2-CD1 3.59Å; V77-Y88 HydrophobicContact CG2-CE1 3.65Å; V77-Y88 HydrophobicContact CG2-CG 4.22Å; G84-Y88 VanDerWaalsContact O-CB 3.3Å; G84-Y88 WeakPolarHBondContact O-CB 3.47Å; G84-Y88 PolarHBondContact O-N 3.15Å; A85-Y88 PolarHBondContact O-N 3.46Å; V86-Y88 VanDerWaalsContact C-N 3.32Å; V86-Y88 PolarHBondContact O-N 3.37Å; Y88-M90 PolarHBondContact O-N 3.48Å; Y88-E91 WeakPolarHBondContact O-CB 3.37Å; Y88-E91 PolarHBondContact O-N 3.28Å; Y88-E91 VanDerWaalsContact O-N 3.12Å
89W97.5Very high96.2Very high2 Ų251.8 Ų51.81%0.00827%0.271CS..Hα-helixtrans-62.4-31.5176.3-62.8-37.7000112.6N75 V77 A85 V86 A87 E91 E92 Y112 I115 I141 C143N75-W89 HydrophobicContact CB-CD2 3.68Å; N75-W89 VanDerWaalsContact CB-CE2 3.5Å; N75-W89 HydrophobicContact CB-CE3 3.9Å; N75-W89 HydrophobicContact CB-CG 4.32Å; N75-W89 HydrophobicContact CB-CH2 3.81Å; N75-W89 HydrophobicContact CB-CZ2 3.58Å; N75-W89 HydrophobicContact CB-CZ3 3.96Å; V77-W89 HydrophobicContact CB-CZ2 4.34Å; V77-W89 HydrophobicContact CG1-CZ2 3.78Å; A85-W89 HydrophobicContact CB-CH2 4.37Å; A85-W89 HydrophobicContact CB-CZ2 4.49Å; A85-W89 VanDerWaalsContact O-CD2 3.26Å; A85-W89 PolarHBondContact O-N 3Å; A85-W89 VanDerWaalsContact O-N 3.15Å; V86-W89 HydrophobicContact CG2-CZ3 4.39Å; V86-W89 PolarHBondContact O-N 3.07Å; A87-W89 PolarHBondContact O-N 3.42Å; W89-E91 VanDerWaalsContact C-N 3.32Å; W89-E92 WeakPolarHBondContact O-CB 3.24Å; W89-E92 PolarHBondContact O-N 3.35Å; W89-Y112 WeakPolarHBondContact O-CB 3.35Å; W89-Y112 PolarHBondContact O-N 3.49Å; W89-I115 HydrophobicContact CB-CD1 3.73Å; W89-I115 HydrophobicContact CE3-CD1 4.11Å; W89-I141 HydrophobicContact CH2-CG2 4.41Å; W89-C143 HydrophobicContact CH2-CB 4.07Å; W89-C143 HydrophobicContact CZ3-CB 4.09Å
90M97.6Very high96.1Very high8 Ų853.9 Ų53.94%0.03929%0.286CS..Hα-helixtrans-74.7-18.8177.8-69.9-63.3-54.300113.5H16 V86 A87 Y88 E92 S93 Y112 I115 V116H16-M90 HydrophobicContact CB-CE 3.81Å; H16-M90 HydrophobicContact CB-CG 4.29Å; H16-M90 HydrophobicContact CB-SD 4.01Å; V86-M90 HydrophobicContact CG1-CG 4.42Å; V86-M90 VanDerWaalsContact O-CG 3.24Å; V86-M90 WeakPolarHBondContact O-CG 3.28Å; V86-M90 PolarHBondContact O-N 3.14Å; A87-M90 CarbonylContact O-C 3.59Å; A87-M90 WeakPolarHBondContact O-CA 3.32Å; A87-M90 WeakPolarHBondContact O-CB 3.45Å; A87-M90 PolarHBondContact O-N 3.16Å; A87-M90 VanDerWaalsContact O-N 3.07Å; Y88-M90 PolarHBondContact O-N 3.48Å; M90-E92 PolarHBondContact O-N 3.18Å; M90-S93 VanDerWaalsContact O-CB 3.24Å; M90-S93 WeakPolarHBondContact O-CB 3.3Å; M90-S93 PolarHBondContact O-N 3.39Å; M90-S93 PolarHBondContact O-OG 2.94Å; M90-Y112 HydrophobicContact CE-CD2 3.63Å; M90-Y112 HydrophobicContact CE-CE2 3.69Å; M90-Y112 HydrophobicContact SD-CD2 3.81Å; M90-Y112 HydrophobicContact SD-CE2 4.4Å; M90-I115 HydrophobicContact CG-CD1 4.02Å; M90-I115 HydrophobicContact SD-CB 3.98Å; M90-I115 HydrophobicContact SD-CD1 3.78Å; M90-I115 HydrophobicContact SD-CG2 3.73Å; M90-V116 HydrophobicContact CE-CG1 3.95Å; M90-V116 HydrophobicContact SD-CG1 4.22Å
91E95.6Very high96.1Very high119 Ų11954.4 Ų54.456%0.55629%0.286SS*.Hα-helixtrans-62.2-26.8173.9-68.9177.9177.900112.4A87 Y88 W89 S93 N94A87-E91 PolarHBondContact O-N 2.85Å; A87-E91 VanDerWaalsContact O-N 3.08Å; Y88-E91 WeakPolarHBondContact O-CB 3.37Å; Y88-E91 PolarHBondContact O-N 3.28Å; Y88-E91 VanDerWaalsContact O-N 3.12Å; W89-E91 VanDerWaalsContact C-N 3.32Å; E91-S93 PolarHBondContact O-N 2.96Å; E91-N94 WeakPolarHBondContact O-CB 3.26Å; E91-N94 PolarHBondContact O-N 2.94Å; E91-N94 PolarHBondContact O-ND2 2.97Å
92E95.9Very high95.9Very high30 Ų3050.5 Ų50.514%0.1427%0.273CS..G310 helixtrans-56.7-22.5172.7-68.6174.8-171.900112.1W89 M90 N94 I95 Y96 E108 C109 N110 S111 Y112W89-E92 WeakPolarHBondContact O-CB 3.24Å; W89-E92 PolarHBondContact O-N 3.35Å; M90-E92 PolarHBondContact O-N 3.18Å; E92-N94 PolarHBondContact O-N 3.32Å; E92-I95 WeakPolarHBondContact O-CG1 3.45Å; E92-I95 PolarHBondContact O-N 2.93Å; E92-I95 VanDerWaalsContact O-N 3.13Å; E92-Y96 PolarHBondContact O-N 2.84Å; E92-E108 VanDerWaalsContact CD-O 3.23Å; E92-C109 WeakPolarHBondContact OE2-CA 3.47Å; E92-N110 PolarHBondContact OE2-N 3.41Å; E92-S111 WeakPolarHBondContact OE1-CB 3.41Å; E92-S111 PolarHBondContact OE1-OG 3.06Å; E92-S111 WeakPolarHBondContact OE2-CA 3.44Å; E92-S111 VanDerWaalsContact OE2-CB 3.3Å; E92-S111 WeakPolarHBondContact OE2-CB 3.39Å; E92-S111 PolarHBondContact OE2-N 3.08Å; E92-Y112 PolarHBondContact OE2-N 3.3Å
93S95.6Very high95.7Very high29 Ų2951.7 Ų51.720%0.20328%0.281CS..G310 helixtrans-61.6-25174.768.60000114.1R20 M90 E91 I95R20-S93 PolarHBondContact NH2-OG 3.02Å; M90-S93 VanDerWaalsContact O-CB 3.24Å; M90-S93 WeakPolarHBondContact O-CB 3.3Å; M90-S93 PolarHBondContact O-N 3.39Å; M90-S93 PolarHBondContact O-OG 2.94Å; E91-S93 PolarHBondContact O-N 2.96Å; S93-I95 VanDerWaalsContact C-N 3.26Å; S93-I95 PolarHBondContact O-N 3.23Å
94N94Very high95.2Very high136 Ų13653.7 Ų53.773%0.72729%0.294SS*.G310 helixtrans-70.1-25177.8-64.4-44.9000112.7E91 E92E91-N94 WeakPolarHBondContact O-CB 3.26Å; E91-N94 PolarHBondContact O-N 2.94Å; E91-N94 PolarHBondContact O-ND2 2.97Å; E92-N94 PolarHBondContact O-N 3.32Å
95I94Very high94.1Very high49 Ų4955 Ų5525%0.25130%0.3SS..THydrogen-bonded Turntrans-108.5-7.1-178.356.6164.8000112.7E92 S93 S104 S105 F107E92-I95 WeakPolarHBondContact O-CG1 3.45Å; E92-I95 PolarHBondContact O-N 2.93Å; E92-I95 VanDerWaalsContact O-N 3.13Å; S93-I95 VanDerWaalsContact C-N 3.26Å; S93-I95 PolarHBondContact O-N 3.23Å; I95-S104 VanDerWaalsContact CB-OG 3.28Å; I95-S104 WeakPolarHBondContact CB-OG 3.2Å; I95-S104 PolarHBondContact O-N 3.33Å; I95-S104 PolarHBondContact O-OG 2.94Å; I95-S105 VanDerWaalsContact CD1-OG 3.32Å; I95-S105 WeakPolarHBondContact CD1-OG 3.22Å; I95-F107 HydrophobicContact CD1-CB 4.44Å
96Y96.2Very high92.8Very high22 Ų2261.9 Ų61.99%0.08634%0.342CS..EExtended strand (participates in β ladder)trans-83128.8176-178.7-107.3000112.2E92 H98 D101 C109 Y112 K113 P153 P154E92-Y96 PolarHBondContact O-N 2.84Å; Y96-H98 HydrophobicContact CD1-CB 4.37Å; Y96-H98 VanDerWaalsContact CE1-CA 3.4Å; Y96-H98 HydrophobicContact CE1-CB 3.8Å; Y96-H98 AromaticContact CE1-ND1 3.83Å; Y96-D101 WeakPolarHBondContact CE2-OD1 3.15Å; Y96-D101 PolarHBondContact OH-OD1 3.22Å; Y96-C109 VanDerWaalsContact CB-SG 3.55Å; Y96-C109 HydrophobicContact CD2-CB 3.73Å; Y96-C109 HydrophobicContact CG-CB 4.28Å; Y96-Y112 HydrophobicContact CD1-CD1 4.1Å; Y96-Y112 AromaticContact CD1-CE1 3.47Å; Y96-Y112 HydrophobicContact CD1-CE1 3.47Å; Y96-Y112 VanDerWaalsContact CD1-CE1 3.47Å; Y96-Y112 HydrophobicContact CE1-CE1 4.03Å; Y96-Y112 HydrophobicContact CG-CD1 4.08Å; Y96-Y112 AromaticContact CG-CE1 3.93Å; Y96-Y112 HydrophobicContact CG-CE1 3.93Å; Y96-K113 HydrophobicContact CD2-CD 4.32Å; Y96-K113 HydrophobicContact CD2-CG 4.45Å; Y96-K113 HydrophobicContact CE2-CD 3.75Å; Y96-K113 HydrophobicContact CE2-CG 4.13Å; Y96-P153 WeakPolarHBondContact OH-CA 3.33Å; Y96-P154 HydrophobicContact CE1-CG 4.48Å; Y96-P154 VanDerWaalsContact OH-CD 3.25Å; Y96-P154 WeakPolarHBondContact OH-CD 3.32Å
97K94.9Very high91.4Very high112 Ų11268.9 Ų68.949%0.48737%0.373SS..EExtended strand (participates in β ladder)trans-105106.3173.5-62.4-179.9-178.5174.70110N99 T100 D101 S102K97-N99 PolarHBondContact O-N 2.76Å; K97-T100 WeakPolarHBondContact CB-OG1 3.27Å; K97-T100 PolarHBondContact O-N 3.47Å; K97-D101 WeakPolarHBondContact O-CA 3.13Å; K97-D101 PolarHBondContact O-N 2.69Å; K97-S102 PolarHBondContact N-O 2.78Å; K97-S102 PolarHBondContact O-N 3.34Å
98H95.4Very high90.9Very high15 Ų1573.2 Ų73.27%0.06939%0.386CS..THydrogen-bonded Turntrans-64.9-38.9-173-167.5101.2000114.1V29 Y96 T100 Y155V29-H98 HydrophobicContact CB-CB 4.14Å; V29-H98 HydrophobicContact CG1-CB 4.3Å; V29-H98 HydrophobicContact CG2-CB 3.74Å; Y96-H98 HydrophobicContact CD1-CB 4.37Å; Y96-H98 VanDerWaalsContact CE1-CA 3.4Å; Y96-H98 HydrophobicContact CE1-CB 3.8Å; Y96-H98 AromaticContact CE1-ND1 3.83Å; H98-T100 VanDerWaalsContact C-N 3.32Å; H98-T100 PolarHBondContact O-N 3.02Å; H98-Y155 AromaticContact CE1-CD2 3.44Å; H98-Y155 VanDerWaalsContact CE1-CD2 3.44Å; H98-Y155 WeakPolarHBondContact CE1-CD2 3.28Å; H98-Y155 AromaticContact CE1-CE2 3.32Å; H98-Y155 WeakPolarHBondContact CE1-CE2 3.27Å; H98-Y155 AromaticContact CE1-CZ 3.79Å; H98-Y155 PolarHBondContact CE1-O 3.44Å; H98-Y155 AromaticContact ND1-CE2 3.86Å; H98-Y155 AromaticContact ND1-CZ 3.96Å; H98-Y155 PolarHBondContact NE2-O 3.5Å
99N92.7Very high90.8Very high138 Ų13867.9 Ų67.974%0.73837%0.365SS*.THydrogen-bonded Turntrans-68.6-29.1-17862.5-30.4000113.6K97K97-N99 PolarHBondContact O-N 2.76Å
100T93.9Very high90.7Very high84 Ų8470.6 Ų70.652%0.51538%0.38SS..THydrogen-bonded Turntrans-107.3-0.1-179.454.40000113K97 H98 S102K97-T100 WeakPolarHBondContact CB-OG1 3.27Å; K97-T100 PolarHBondContact O-N 3.47Å; H98-T100 VanDerWaalsContact C-N 3.32Å; H98-T100 PolarHBondContact O-N 3.02Å; T100-S102 PolarHBondContact O-N 3.04Å; T100-S102 PolarHBondContact OG1-OG 3.31Å
101D94.3Very high90.7Very high53 Ų5371.3 Ų71.328%0.28339%0.386SS..THydrogen-bonded Turntrans44.446.5-171.1-171.833.8000112.7Y96 K97 K113 G152 P153Y96-D101 WeakPolarHBondContact CE2-OD1 3.15Å; Y96-D101 PolarHBondContact OH-OD1 3.22Å; K97-D101 WeakPolarHBondContact O-CA 3.13Å; K97-D101 PolarHBondContact O-N 2.69Å; D101-K113 IonicContact OD1-NZ 2.57Å; D101-K113 PolarHBondContact OD1-NZ 3.49Å; D101-K113 IonicContact OD2-NZ 2.72Å; D101-K113 PolarHBondContact OD2-NZ 2.9Å; D101-G152 WeakPolarHBondContact OD2-CA 3.27Å; D101-G152 PolarHBondContact OD2-N 2.95Å; D101-P153 HydrophobicContact CB-CG 4.21Å
102S93.7Very high90.8Very high43 Ų4366 Ų6630%0.30136%0.361SS..EExtended strand (participates in β ladder)trans-126.5140.7-174.168.80000111.7K97 T100K97-S102 PolarHBondContact N-O 2.78Å; K97-S102 PolarHBondContact O-N 3.34Å; T100-S102 PolarHBondContact O-N 3.04Å; T100-S102 PolarHBondContact OG1-OG 3.31Å
103C93.3Very high90.9Very high38 Ų3865.2 Ų65.226%0.25736%0.357SS..EExtended strand (participates in β ladder)trans-94.4131.1170.9-152.10000109.1S105 F107 C109C103-S105 PolarHBondContact O-N 2.98Å; C103-F107 PolarHBondContact SG-O 3.4Å; C103-C109 HydrophobicContact CB-CB 3.85Å; C103-C109 WeakPolarHBondContact CB-SG 3.34Å; C103-C109 WeakPolarHBondContact SG-CB 2.88Å; C103-C109 PolarHBondContact SG-N 3.15Å; C103-C109 VanDerWaalsContact SG-N 3.37Å; C103-C109 CovalentContact SG-SG 2.04Å; C103-C109 PolarHBondContact SG-SG 3.04Å
104S85.8Confident91Very high74 Ų7463.9 Ų63.952%0.51735%0.348SS..SBendtrans-76.7-1.9-172.263.20000115.2I95I95-S104 VanDerWaalsContact CB-OG 3.28Å; I95-S104 WeakPolarHBondContact CB-OG 3.2Å; I95-S104 PolarHBondContact O-N 3.33Å; I95-S104 PolarHBondContact O-OG 2.94Å
105S74.1Confident91.2Very high45 Ų4557.4 Ų57.432%0.31531%0.313SS..SBendtrans-127.1174.1-175.274.80000111.1I95 C103 F107I95-S105 VanDerWaalsContact CD1-OG 3.32Å; I95-S105 WeakPolarHBondContact CD1-OG 3.22Å; C103-S105 PolarHBondContact O-N 2.98Å; S105-F107 PolarHBondContact O-N 3.42Å; S105-F107 VanDerWaalsContact OG-CB 3.31Å; S105-F107 WeakPolarHBondContact OG-CB 3.49Å; S105-F107 WeakPolarHBondContact OG-CD2 3.38Å; S105-F107 PolarHBondContact OG-N 2.75Å; S105-F107 VanDerWaalsContact OG-N 3.07Å
106T70.5Confident91.4Very high143 Ų14355.1 Ų55.188%0.87730%0.301SS*.SBendtrans-65.7-10.2169.151.10000113
107F70.2Confident91.5Very high148 Ų14854.1 Ų54.165%0.64930%0.297SS*.SBendtrans-80.2147.9175.7-57.2-76000110.7I95 C103 S105I95-F107 HydrophobicContact CD1-CB 4.44Å; C103-F107 PolarHBondContact SG-O 3.4Å; S105-F107 PolarHBondContact O-N 3.42Å; S105-F107 VanDerWaalsContact OG-CB 3.31Å; S105-F107 WeakPolarHBondContact OG-CB 3.49Å; S105-F107 WeakPolarHBondContact OG-CD2 3.38Å; S105-F107 PolarHBondContact OG-N 2.75Å; S105-F107 VanDerWaalsContact OG-N 3.07Å
108E86.4Confident91.7Very high133 Ų13350.3 Ų50.362%0.62129%0.287SS*.  trans-78.4146.4171.5-59.5-170168.400110.1E92 N110E92-E108 VanDerWaalsContact CD-O 3.23Å; E108-N110 VanDerWaalsContact C-N 3.31Å; E108-N110 HydrophobicContact CB-CB 4.37Å; E108-N110 PolarHBondContact OE2-ND2 3.21Å
109C95.7Very high91.8Very high5 Ų554.1 Ų54.13%0.03430%0.304CS..  trans-98.517.9173.8-75.10000111.4E92 Y96 C103 S111 K113E92-C109 WeakPolarHBondContact OE2-CA 3.47Å; Y96-C109 VanDerWaalsContact CB-SG 3.55Å; Y96-C109 HydrophobicContact CD2-CB 3.73Å; Y96-C109 HydrophobicContact CG-CB 4.28Å; C103-C109 HydrophobicContact CB-CB 3.85Å; C103-C109 WeakPolarHBondContact CB-SG 3.34Å; C103-C109 WeakPolarHBondContact SG-CB 2.88Å; C103-C109 PolarHBondContact SG-N 3.15Å; C103-C109 VanDerWaalsContact SG-N 3.37Å; C103-C109 CovalentContact SG-SG 2.04Å; C103-C109 PolarHBondContact SG-SG 3.04Å; C109-S111 VanDerWaalsContact C-N 3.34Å; C109-K113 WeakPolarHBondContact O-CB 3.49Å; C109-K113 VanDerWaalsContact O-CG 3.25Å; C109-K113 WeakPolarHBondContact O-CG 3.44Å; C109-K113 PolarHBondContact O-N 3.05Å
110N95Very high92.1Very high59 Ų5947.6 Ų47.632%0.31627%0.269SS..Hα-helixtrans-71.4-29.7-170.5-77-29.4000112E92 E108 K113 Q114 V149E92-N110 PolarHBondContact OE2-N 3.41Å; E108-N110 VanDerWaalsContact C-N 3.31Å; E108-N110 HydrophobicContact CB-CB 4.37Å; E108-N110 PolarHBondContact OE2-ND2 3.21Å; N110-K113 PolarHBondContact O-N 3.32Å; N110-Q114 WeakPolarHBondContact O-CB 3.4Å; N110-Q114 PolarHBondContact O-N 2.95Å; N110-V149 HydrophobicContact CB-CG1 4.45Å
111S96.7Very high92.3Very high23 Ų2345.4 Ų45.416%0.16126%0.26CS..Hα-helixtrans-66.9-47.2178.9-37.10000110.6N75 E92 C109 Q114 I115N75-S111 WeakPolarHBondContact ND2-CA 3.22Å; N75-S111 PolarHBondContact ND2-O 3.42Å; N75-S111 WeakPolarHBondContact OD1-CA 3.39Å; E92-S111 WeakPolarHBondContact OE1-CB 3.41Å; E92-S111 PolarHBondContact OE1-OG 3.06Å; E92-S111 WeakPolarHBondContact OE2-CA 3.44Å; E92-S111 VanDerWaalsContact OE2-CB 3.3Å; E92-S111 WeakPolarHBondContact OE2-CB 3.39Å; E92-S111 PolarHBondContact OE2-N 3.08Å; C109-S111 VanDerWaalsContact C-N 3.34Å; S111-Q114 PolarHBondContact O-N 3.2Å; S111-I115 WeakPolarHBondContact O-CG1 3.14Å; S111-I115 PolarHBondContact O-N 3.46Å
112Y97.8Very high92.5Very high8 Ų846.1 Ų46.13%0.03126%0.259CS..Hα-helixtrans-58.6-54.1171.8160-110.4000111R20 W89 M90 E92 Y96 Q114 I115 V116 Y155R20-Y112 PolarHBondContact NE-OH 2.83Å; R20-Y112 VanDerWaalsContact NH2-CE2 3.3Å; W89-Y112 WeakPolarHBondContact O-CB 3.35Å; W89-Y112 PolarHBondContact O-N 3.49Å; M90-Y112 HydrophobicContact CE-CD2 3.63Å; M90-Y112 HydrophobicContact CE-CE2 3.69Å; M90-Y112 HydrophobicContact SD-CD2 3.81Å; M90-Y112 HydrophobicContact SD-CE2 4.4Å; E92-Y112 PolarHBondContact OE2-N 3.3Å; Y96-Y112 HydrophobicContact CD1-CD1 4.1Å; Y96-Y112 AromaticContact CD1-CE1 3.47Å; Y96-Y112 HydrophobicContact CD1-CE1 3.47Å; Y96-Y112 VanDerWaalsContact CD1-CE1 3.47Å; Y96-Y112 HydrophobicContact CE1-CE1 4.03Å; Y96-Y112 HydrophobicContact CG-CD1 4.08Å; Y96-Y112 AromaticContact CG-CE1 3.93Å; Y96-Y112 HydrophobicContact CG-CE1 3.93Å; Y112-Q114 PolarHBondContact O-N 3Å; Y112-I115 PolarHBondContact O-N 3.3Å; Y112-I115 VanDerWaalsContact O-N 3.08Å; Y112-V116 HydrophobicContact CD1-CG2 4.49Å; Y112-V116 HydrophobicContact CD2-CG1 4.22Å; Y112-V116 HydrophobicContact CD2-CG2 4.04Å; Y112-V116 HydrophobicContact CE1-CG2 4Å; Y112-V116 HydrophobicContact CE2-CB 4.25Å; Y112-V116 HydrophobicContact CE2-CG1 3.71Å; Y112-V116 HydrophobicContact CE2-CG2 3.5Å; Y112-V116 WeakPolarHBondContact O-CG2 3.44Å; Y112-V116 PolarHBondContact O-N 3.26Å; Y112-Y155 PolarHBondContact OH-OH 3.06Å
113K98Very high92.8Very high12 Ų1244 Ų445%0.05225%0.245CC..Hα-helixtrans-56.2-41.6-177.3-74.5176.865.9167.30111.2Y96 D101 C109 N110 I115 V116 Q117 V149 G152 P154Y96-K113 HydrophobicContact CD2-CD 4.32Å; Y96-K113 HydrophobicContact CD2-CG 4.45Å; Y96-K113 HydrophobicContact CE2-CD 3.75Å; Y96-K113 HydrophobicContact CE2-CG 4.13Å; D101-K113 IonicContact OD1-NZ 2.57Å; D101-K113 PolarHBondContact OD1-NZ 3.49Å; D101-K113 IonicContact OD2-NZ 2.72Å; D101-K113 PolarHBondContact OD2-NZ 2.9Å; C109-K113 WeakPolarHBondContact O-CB 3.49Å; C109-K113 VanDerWaalsContact O-CG 3.25Å; C109-K113 WeakPolarHBondContact O-CG 3.44Å; C109-K113 PolarHBondContact O-N 3.05Å; N110-K113 PolarHBondContact O-N 3.32Å; K113-I115 VanDerWaalsContact C-N 3.33Å; K113-I115 PolarHBondContact O-N 3.13Å; K113-V116 PolarHBondContact O-N 2.94Å; K113-Q117 WeakPolarHBondContact O-CA 3.25Å; K113-Q117 WeakPolarHBondContact O-CB 3.37Å; K113-Q117 PolarHBondContact O-N 2.82Å; K113-V149 HydrophobicContact CB-CG2 3.61Å; K113-G152 WeakPolarHBondContact CE-O 3.49Å; K113-G152 PolarHBondContact NZ-O 3.2Å; K113-P154 HydrophobicContact CB-CB 4.21Å; K113-P154 HydrophobicContact CB-CG 4.47Å; K113-P154 HydrophobicContact CG-CB 4.35Å; K113-P154 HydrophobicContact CG-CG 4.11Å
114Q98.3Very high93Very high2 Ų242.2 Ų42.21%0.00923%0.233CC..Hα-helixtrans-58.9-41.4178.6-178.462.483.600112.8N110 S111 Y112 T120 Y145 P147 V149N110-Q114 WeakPolarHBondContact O-CB 3.4Å; N110-Q114 PolarHBondContact O-N 2.95Å; S111-Q114 PolarHBondContact O-N 3.2Å; Y112-Q114 PolarHBondContact O-N 3Å; Q114-T120 PolarHBondContact NE2-OG1 3.3Å; Q114-Y145 HydrophobicContact CG-CD1 4.05Å; Q114-Y145 HydrophobicContact CG-CD2 3.31Å; Q114-Y145 HydrophobicContact CG-CE1 4.4Å; Q114-Y145 HydrophobicContact CG-CE2 3.73Å; Q114-Y145 HydrophobicContact CG-CG 3.48Å; Q114-Y145 VanDerWaalsContact CG-CG 3.48Å; Q114-Y145 VanDerWaalsContact NE2-CB 3.32Å; Q114-P147 PolarHBondContact NE2-O 3.47Å; Q114-V149 HydrophobicContact CB-CB 4.2Å
115I98.8Very high93.6Very high0 Ų038.9 Ų38.90%021%0.209CC..Hα-helixtrans-68.3-44.5-179.8-65.5165.4000111H16 R17 V86 W89 M90 S111 Y112 K113H16-I115 HydrophobicContact CB-CG2 4.47Å; R17-I115 WeakPolarHBondContact CD-O 3.19Å; R17-I115 WeakPolarHBondContact CG-O 3.48Å; R17-I115 PolarHBondContact NH1-O 3.01Å; V86-I115 HydrophobicContact CG1-CD1 4.13Å; W89-I115 HydrophobicContact CB-CD1 3.73Å; W89-I115 HydrophobicContact CE3-CD1 4.11Å; M90-I115 HydrophobicContact CG-CD1 4.02Å; M90-I115 HydrophobicContact SD-CB 3.98Å; M90-I115 HydrophobicContact SD-CD1 3.78Å; M90-I115 HydrophobicContact SD-CG2 3.73Å; S111-I115 WeakPolarHBondContact O-CG1 3.14Å; S111-I115 PolarHBondContact O-N 3.46Å; Y112-I115 PolarHBondContact O-N 3.3Å; Y112-I115 VanDerWaalsContact O-N 3.08Å; K113-I115 VanDerWaalsContact C-N 3.33Å; K113-I115 PolarHBondContact O-N 3.13Å
116V98.5Very high94.8Very high0 Ų036.7 Ų36.70%019%0.194CC..Hα-helixtrans-95.44.3-174.6-57.50000113.8R20 L35 M90 Y112 K113 A118 P154 Y155R20-V116 HydrophobicContact CG-CB 4.34Å; R20-V116 HydrophobicContact CG-CG1 3.9Å; L35-V116 HydrophobicContact CD1-CB 4.14Å; L35-V116 VanDerWaalsContact CD1-O 3.31Å; L35-V116 WeakPolarHBondContact CD1-O 3.4Å; M90-V116 HydrophobicContact CE-CG1 3.95Å; M90-V116 HydrophobicContact SD-CG1 4.22Å; Y112-V116 HydrophobicContact CD1-CG2 4.49Å; Y112-V116 HydrophobicContact CD2-CG1 4.22Å; Y112-V116 HydrophobicContact CD2-CG2 4.04Å; Y112-V116 HydrophobicContact CE1-CG2 4Å; Y112-V116 HydrophobicContact CE2-CB 4.25Å; Y112-V116 HydrophobicContact CE2-CG1 3.71Å; Y112-V116 HydrophobicContact CE2-CG2 3.5Å; Y112-V116 WeakPolarHBondContact O-CG2 3.44Å; Y112-V116 PolarHBondContact O-N 3.26Å; K113-V116 PolarHBondContact O-N 2.94Å; V116-A118 PolarHBondContact O-N 3Å; V116-P154 HydrophobicContact CG2-CB 3.91Å; V116-P154 HydrophobicContact CG2-CG 3.8Å; V116-Y155 HydrophobicContact CB-CD1 4.27Å; V116-Y155 HydrophobicContact CB-CE1 3.91Å; V116-Y155 HydrophobicContact CG2-CD1 4.11Å; V116-Y155 HydrophobicContact CG2-CE1 3.64Å; V116-Y155 VanDerWaalsContact O-CD1 3.3Å; V116-Y155 WeakPolarHBondContact O-CD1 3.4Å
117Q98.3Very high96.1Very high2 Ų230.7 Ų30.71%0.00916%0.156CC..  trans-63.9130.4179.9-178.3-176.319.200111.5R17 K113 E119 T120 K148 P154R17-Q117 PolarHBondContact NH1-O 3.21Å; R17-Q117 PolarHBondContact NH2-O 3.2Å; K113-Q117 WeakPolarHBondContact O-CA 3.25Å; K113-Q117 WeakPolarHBondContact O-CB 3.37Å; K113-Q117 PolarHBondContact O-N 2.82Å; Q117-E119 VanDerWaalsContact C-N 3.33Å; Q117-E119 WeakPolarHBondContact CG-OE2 3.34Å; Q117-E119 PolarHBondContact NE2-OE2 3.47Å; Q117-E119 PolarHBondContact O-N 2.57Å; Q117-T120 PolarHBondContact O-N 2.97Å; Q117-T120 PolarHBondContact OE1-OG1 3.34Å; Q117-K148 PolarHBondContact OE1-O 2.94Å; Q117-P154 CarbonylContact C-O 3.4Å; Q117-P154 VanDerWaalsContact CA-O 3.26Å; Q117-P154 WeakPolarHBondContact CA-O 3.49Å; Q117-P154 HydrophobicContact CB-CB 4.24Å
118A98.2Very high97.4Very high32 Ų3225 Ų2526%0.26413%0.133SC..THydrogen-bonded Turntrans-58.5-41.9-178.400000112.7L35 V116 P154L35-A118 HydrophobicContact CD2-CB 3.92Å; V116-A118 PolarHBondContact O-N 3Å; A118-P154 PolarHBondContact N-O 3.42Å
119E97.8Very high97.9Very high94 Ų9426.1 Ų26.144%0.43913%0.132SC..THydrogen-bonded Turntrans-80.1-18.4-176.9-56.481.2-167.900114.2Q117 A121 P147Q117-E119 VanDerWaalsContact C-N 3.33Å; Q117-E119 WeakPolarHBondContact CG-OE2 3.34Å; Q117-E119 PolarHBondContact NE2-OE2 3.47Å; Q117-E119 PolarHBondContact O-N 2.57Å; E119-A121 PolarHBondContact O-N 2.93Å; E119-P147 HydrophobicContact CB-CG 4.05Å; E119-P147 WeakPolarHBondContact O-CD 3.33Å; E119-P147 VanDerWaalsContact O-CG 3.28Å; E119-P147 WeakPolarHBondContact O-CG 3.31Å
120T98.6Very high97.9Very high1 Ų126 Ų261%0.00613%0.13CC..  trans-65.5124.5175.9-58.70000109R17 L38 Q114 Q117 Y145 P147R17-T120 PolarHBondContact NH2-O 2.93Å; L38-T120 HydrophobicContact CD2-CG2 3.85Å; L38-T120 WeakPolarHBondContact CD2-O 3.31Å; Q114-T120 PolarHBondContact NE2-OG1 3.3Å; Q117-T120 PolarHBondContact O-N 2.97Å; Q117-T120 PolarHBondContact OE1-OG1 3.34Å; T120-Y145 HydrophobicContact CG2-CD1 4.21Å; T120-P147 PolarHBondContact OG1-O 2.95Å
121A98.5Very high97.7Very high39 Ų3935.2 Ų35.232%0.32216%0.161SC..  trans-120.1-29.4-175.500000112.6L38 E39 E119 S146L38-A121 CarbonylContact C-O 3.44Å; L38-A121 WeakPolarHBondContact CA-O 3.33Å; E39-A121 PolarHBondContact N-O 2.74Å; E119-A121 PolarHBondContact O-N 2.93Å; A121-S146 PolarHBondContact N-O 2.86Å; A121-S146 VanDerWaalsContact N-O 3.08Å
122Y98.8Very high97.5Very high67 Ų6740.4 Ų40.426%0.26318%0.183SC..EExtended strand (participates in β ladder)trans-122.2143.3-174.3-58.3-82.5000111.6E39 D41 W69 Y145 S146E39-Y122 HydrophobicContact CB-CD1 3.85Å; E39-Y122 HydrophobicContact CB-CE1 3.9Å; E39-Y122 WeakPolarHBondContact O-CA 3.35Å; E39-Y122 WeakPolarHBondContact OE2-CE1 3.24Å; D41-Y122 HydrophobicContact CB-CD1 4.36Å; W69-Y122 HydrophobicContact CH2-CD1 4.11Å; W69-Y122 AromaticContact CH2-CD2 3.13Å; W69-Y122 HydrophobicContact CH2-CD2 3.13Å; W69-Y122 HydrophobicContact CH2-CE1 4.16Å; W69-Y122 AromaticContact CH2-CE2 3.2Å; W69-Y122 HydrophobicContact CH2-CE2 3.2Å; W69-Y122 AromaticContact CH2-CG 3.62Å; W69-Y122 HydrophobicContact CH2-CG 3.62Å; W69-Y122 AromaticContact CH2-CZ 3.74Å; W69-Y122 AromaticContact CZ2-CD1 3.95Å; W69-Y122 HydrophobicContact CZ2-CD1 3.95Å; W69-Y122 AromaticContact CZ2-CD2 3.6Å; W69-Y122 HydrophobicContact CZ2-CD2 3.6Å; W69-Y122 HydrophobicContact CZ2-CE1 4.32Å; W69-Y122 HydrophobicContact CZ2-CE2 4.01Å; W69-Y122 AromaticContact CZ2-CG 3.56Å; W69-Y122 HydrophobicContact CZ2-CG 3.56Å; W69-Y122 AromaticContact CZ3-CD2 3.72Å; W69-Y122 HydrophobicContact CZ3-CD2 3.72Å; W69-Y122 AromaticContact CZ3-CE2 3.84Å; W69-Y122 HydrophobicContact CZ3-CE2 3.84Å; Y122-Y145 WeakPolarHBondContact O-CA 3.48Å; Y122-S146 PolarHBondContact N-O 3.15Å; Y122-S146 PolarHBondContact O-N 3.07Å
123V98.9Very high97.2Very high0 Ų042.8 Ų42.80%019%0.192CC..EExtended strand (participates in β ladder)trans-138.8143.5172.563.60000110.4L10 L38 E39 W40 D41 C143 Y144 Y145L10-V123 HydrophobicContact CD1-CG1 3.49Å; L10-V123 VanDerWaalsContact CD1-CG1 3.49Å; L38-V123 HydrophobicContact CB-CG1 3.83Å; L38-V123 HydrophobicContact CD1-CB 4.02Å; L38-V123 HydrophobicContact CD1-CG1 3.9Å; E39-V123 PolarHBondContact O-N 3.22Å; W40-V123 CarbonylContact C-O 3.56Å; W40-V123 VanDerWaalsContact CA-O 3.3Å; W40-V123 WeakPolarHBondContact CA-O 3.39Å; D41-V123 PolarHBondContact N-O 3.42Å; V123-C143 HydrophobicContact CG2-CB 4.17Å; V123-Y144 CarbonylContact C-O 3.58Å; V123-Y144 VanDerWaalsContact CA-O 3.31Å; V123-Y144 WeakPolarHBondContact CA-O 3.15Å; V123-Y145 HydrophobicContact CB-CD1 3.9Å; V123-Y145 HydrophobicContact CB-CE1 4.09Å; V123-Y145 HydrophobicContact CG2-CD1 3.6Å; V123-Y145 HydrophobicContact CG2-CE1 3.4Å; V123-Y145 VanDerWaalsContact CG2-CE1 3.4Å; V123-Y145 HydrophobicContact CG2-CG 4.43Å
124G98.8Very high96.6Very high0 Ų050.6 Ų50.60%023%0.229CC..EExtended strand (participates in β ladder)trans-142.3135.2166.700000109.6Y144G124-Y144 PolarHBondContact N-O 3.08Å; G124-Y144 PolarHBondContact O-N 2.88Å
125C98.8Very high95.7Very high3 Ų360 Ų602%0.0227%0.266CS..EExtended strand (participates in β ladder)trans-123.3155.9-173.6-53.70000112.3M1 I9 W40 A142 C143M1-C125 HydrophobicContact CE-CB 4.03Å; I9-C125 HydrophobicContact CD1-CB 3.98Å; I9-C125 HydrophobicContact CG2-CB 4.18Å; W40-C125 HydrophobicContact CH2-CB 3.92Å; W40-C125 HydrophobicContact CZ3-CB 4.16Å; C125-A142 CarbonylContact C-O 3.59Å; C125-A142 VanDerWaalsContact CA-O 3.23Å; C125-A142 WeakPolarHBondContact CA-O 3.48Å; C125-A142 WeakPolarHBondContact CB-O 2.97Å; C125-C143 HydrophobicContact CB-CB 4.11Å; C125-C143 WeakPolarHBondContact CB-SG 3.44Å; C125-C143 WeakPolarHBondContact SG-CB 3Å; C125-C143 CovalentContact SG-SG 2.04Å; C125-C143 PolarHBondContact SG-SG 2.96Å
126G98.4Very high94.8Very high0 Ų063.4 Ų63.40%029%0.288CS..EExtended strand (participates in β ladder)trans-148.7160.8176.300000110.7A142G126-A142 PolarHBondContact N-O 3.32Å; G126-A142 PolarHBondContact O-N 2.03Å; G126-A142 VanDerWaalsContact O-O 3.11Å
127F98.2Very high94.3Very high17 Ų1765.4 Ų65.48%0.07530%0.302CS..EExtended strand (participates in β ladder)trans-147.3158.5174.374.8-92.7000112.9M1 E5 Q49 S52 L82 M139 L140 I141M1-F127 HydrophobicContact CB-CE1 4.47Å; M1-F127 HydrophobicContact CE-CD1 3.77Å; M1-F127 HydrophobicContact CE-CE1 4.38Å; E5-F127 WeakPolarHBondContact OE2-CE1 3.06Å; Q49-F127 PolarHBondContact NE2-O 3.37Å; Q49-F127 PolarHBondContact OE1-O 3.03Å; S52-F127 WeakPolarHBondContact OG-CA 3.26Å; S52-F127 PolarHBondContact OG-O 3.17Å; L82-F127 HydrophobicContact CD2-CD1 3.84Å; L82-F127 HydrophobicContact CD2-CE1 4.32Å; L82-F127 HydrophobicContact CD2-CG 4.4Å; F127-M139 HydrophobicContact CB-CE 4.15Å; F127-M139 HydrophobicContact CD1-CE 4.01Å; F127-M139 HydrophobicContact CD2-CB 4.33Å; F127-M139 HydrophobicContact CD2-CE 3.3Å; F127-M139 HydrophobicContact CD2-CG 4.04Å; F127-M139 HydrophobicContact CD2-SD 3.99Å; F127-M139 HydrophobicContact CE1-CE 4.19Å; F127-M139 HydrophobicContact CE2-CE 3.51Å; F127-M139 HydrophobicContact CE2-CG 4.39Å; F127-M139 HydrophobicContact CE2-SD 3.9Å; F127-M139 HydrophobicContact CG-CE 3.56Å; F127-M139 HydrophobicContact CZ-CE 3.95Å; F127-L140 CarbonylContact C-O 3.58Å; F127-L140 WeakPolarHBondContact CA-O 3.41Å; F127-L140 WeakPolarHBondContact CB-O 3.4Å; F127-I141 HydrophobicContact CB-CB 4.33Å; F127-I141 HydrophobicContact CB-CG1 3.75Å
128T97.6Very high94.1Very high28 Ų2867.2 Ų67.217%0.17231%0.311CS..EExtended strand (participates in β ladder)trans-136.5132.1171.5-60.60000109.7Q49 S52 K53 C130 M139 L140Q49-T128 PolarHBondContact NE2-OG1 2.81Å; S52-T128 WeakPolarHBondContact O-CB 3.26Å; S52-T128 PolarHBondContact O-OG1 3.15Å; S52-T128 PolarHBondContact OG-N 3.27Å; S52-T128 PolarHBondContact OG-OG1 3.48Å; K53-T128 WeakPolarHBondContact CA-OG1 3.48Å; K53-T128 PolarHBondContact N-OG1 3.08Å; T128-C130 PolarHBondContact O-N 2.8Å; T128-C130 PolarHBondContact O-SG 3.06Å; T128-C130 VanDerWaalsContact O-SG 3.36Å; T128-M139 WeakPolarHBondContact O-CA 3.49Å; T128-L140 PolarHBondContact N-O 2.68Å; T128-L140 PolarHBondContact O-N 3.05Å
129R96Very high94Very high157 Ų15766 Ų6659%0.59230%0.301SS*.EExtended strand (participates in β ladder)trans-73.5114.6167.8-73.2-179.7-175.793.65.5108.4N138 M139R129-N138 CarbonylContact C-O 3.58Å; R129-N138 WeakPolarHBondContact CA-O 3.47Å; R129-M139 HydrophobicContact CG-CG 3.56Å; R129-M139 HydrophobicContact CG-SD 4.27Å
130C96.2Very high94Very high1 Ų161.6 Ų61.61%0.00728%0.28CS..  trans-109.4113.1-169.6-71.30000109.3C55 T128 Q132 Y133 N138C55-C130 WeakPolarHBondContact CA-SG 3.26Å; C55-C130 HydrophobicContact CB-CB 3.64Å; C55-C130 WeakPolarHBondContact CB-SG 3.3Å; C55-C130 VanDerWaalsContact SG-CA 3.54Å; C55-C130 WeakPolarHBondContact SG-CB 3.36Å; C55-C130 CovalentContact SG-SG 2.03Å; C55-C130 PolarHBondContact SG-SG 3.28Å; T128-C130 PolarHBondContact O-N 2.8Å; T128-C130 PolarHBondContact O-SG 3.06Å; T128-C130 VanDerWaalsContact O-SG 3.36Å; C130-Q132 PolarHBondContact O-N 2.91Å; C130-Y133 HydrophobicContact CB-CD2 3.53Å; C130-Y133 HydrophobicContact CB-CE2 3.9Å; C130-Y133 PolarHBondContact O-N 2.88Å; C130-Y133 VanDerWaalsContact O-N 3.08Å; C130-N138 PolarHBondContact N-O 3.47Å
131R91.6Very high94Very high253 Ų25361.5 Ų61.596%0.95528%0.279SS*.THydrogen-bonded Turntrans-60.3-21.1-171.3-66.1-179.3179.2170.6-0.5114.8Y133R131-Y133 VanDerWaalsContact C-N 3.3Å
132Q91.5Very high93.9Very high133 Ų13359.7 Ų59.762%0.62126%0.264SS*.THydrogen-bonded Turntrans-79.4-10179.969.2-169.116.800114C55 C130C55-Q132 PolarHBondContact O-NE2 2.04Å; C130-Q132 PolarHBondContact O-N 2.91Å
133Y90.9Very high93.9Very high57 Ų5756.5 Ų56.522%0.22425%0.252CS..SBendtrans-102.9135.2173.8-60.4-72.2000109.8C55 P57 I78 C130 R131 S137 N138C55-Y133 WeakPolarHBondContact O-CE2 3.08Å; C55-Y133 PolarHBondContact O-OH 3.09Å; C55-Y133 VanDerWaalsContact O-OH 3.13Å; P57-Y133 WeakPolarHBondContact CD-OH 3.31Å; I78-Y133 HydrophobicContact CD1-CD1 4.24Å; I78-Y133 HydrophobicContact CD1-CD2 3.63Å; I78-Y133 HydrophobicContact CD1-CE1 4.04Å; I78-Y133 HydrophobicContact CD1-CE2 3.38Å; I78-Y133 HydrophobicContact CD1-CG 4.07Å; I78-Y133 HydrophobicContact CG1-CD1 4.09Å; I78-Y133 HydrophobicContact CG1-CD2 4.36Å; I78-Y133 HydrophobicContact CG1-CE1 3.89Å; I78-Y133 HydrophobicContact CG1-CE2 4.17Å; I78-Y133 HydrophobicContact CG1-CG 4.34Å; I78-Y133 HydrophobicContact CG2-CD1 4.06Å; I78-Y133 HydrophobicContact CG2-CD2 4.43Å; I78-Y133 HydrophobicContact CG2-CG 3.93Å; C130-Y133 HydrophobicContact CB-CD2 3.53Å; C130-Y133 HydrophobicContact CB-CE2 3.9Å; C130-Y133 PolarHBondContact O-N 2.88Å; C130-Y133 VanDerWaalsContact O-N 3.08Å; R131-Y133 VanDerWaalsContact C-N 3.3Å; Y133-S137 WeakPolarHBondContact CB-O 3.42Å; Y133-N138 WeakPolarHBondContact O-CB 3.38Å
134E86.5Confident93.9Very high177 Ų17757 Ų5783%0.82725%0.254SS*.PPolyproline II helixtrans-74.6143.4-177.1-65.6-173.4169.100111.8S137E134-S137 CarbonylContact O-C 3.57Å; E134-S137 PolarHBondContact O-N 2.85Å
135Y79.2Confident93.9Very high199 Ų19957 Ų5778%0.7825%0.254SS*.SBendtrans-61.4140.6170.5179.3-86.6000110
136P80.5Confident93.9Very high71 Ų7157.1 Ų57.146%0.46125%0.254SS..SBendcis-85-20.61132.1-34.8000115.9S80 N138S80-P136 WeakPolarHBondContact CB-O 3.44Å; P136-N138 PolarHBondContact O-N 3.21Å; P136-N138 VanDerWaalsContact O-N 3.15Å
137S87.1Confident93.9Very high43 Ų4358.7 Ų58.730%0.30127%0.265SS..SBendtrans-90.480.4-174.2-64.90000111.3I78 Y133 E134I78-S137 WeakPolarHBondContact CG2-O 3.46Å; Y133-S137 WeakPolarHBondContact CB-O 3.42Å; E134-S137 CarbonylContact O-C 3.57Å; E134-S137 PolarHBondContact O-N 2.85Å
138N93.5Very high93.8Very high39 Ų3963 Ų6321%0.20928%0.283CS..  trans-122.46.5-176.973.8-7.2000114.9R129 C130 Y133 P136R129-N138 CarbonylContact C-O 3.58Å; R129-N138 WeakPolarHBondContact CA-O 3.47Å; C130-N138 PolarHBondContact N-O 3.47Å; Y133-N138 WeakPolarHBondContact O-CB 3.38Å; P136-N138 PolarHBondContact O-N 3.21Å; P136-N138 VanDerWaalsContact O-N 3.15Å
139M96.4Very high93.7Very high8 Ų863.1 Ų63.14%0.03928%0.284CS..EExtended strand (participates in β ladder)trans-98.1120.6174.8-64.8171.532.900110I78 Q79 L82 F127 T128 R129 I141I78-M139 WeakPolarHBondContact CA-O 3.31Å; Q79-M139 PolarHBondContact N-O 3.18Å; Q79-M139 WeakPolarHBondContact O-CA 3.24Å; Q79-M139 VanDerWaalsContact O-CB 3.24Å; Q79-M139 WeakPolarHBondContact O-CB 3.27Å; Q79-M139 PolarHBondContact O-N 3.4Å; L82-M139 HydrophobicContact CD2-CE 3.93Å; L82-M139 HydrophobicContact CG-CE 4.44Å; F127-M139 HydrophobicContact CB-CE 4.15Å; F127-M139 HydrophobicContact CD1-CE 4.01Å; F127-M139 HydrophobicContact CD2-CB 4.33Å; F127-M139 HydrophobicContact CD2-CE 3.3Å; F127-M139 HydrophobicContact CD2-CG 4.04Å; F127-M139 HydrophobicContact CD2-SD 3.99Å; F127-M139 HydrophobicContact CE1-CE 4.19Å; F127-M139 HydrophobicContact CE2-CE 3.51Å; F127-M139 HydrophobicContact CE2-CG 4.39Å; F127-M139 HydrophobicContact CE2-SD 3.9Å; F127-M139 HydrophobicContact CG-CE 3.56Å; F127-M139 HydrophobicContact CZ-CE 3.95Å; T128-M139 WeakPolarHBondContact O-CA 3.49Å; R129-M139 HydrophobicContact CG-CG 3.56Å; R129-M139 HydrophobicContact CG-SD 4.27Å; M139-I141 HydrophobicContact CB-CD1 4.29Å; M139-I141 HydrophobicContact CB-CG1 3.97Å; M139-I141 HydrophobicContact CE-CD1 3.98Å; M139-I141 HydrophobicContact CE-CG1 4.05Å; M139-I141 PolarHBondContact O-N 3.36Å
140L97.5Very high93.6Very high0 Ų061 Ų610%028%0.279CS..EExtended strand (participates in β ladder)trans-78107.3160.2178.855000107.7W51 S52 P57 I78 F127 T128W51-L140 HydrophobicContact CE3-CD2 4.42Å; W51-L140 HydrophobicContact CH2-CD1 4.3Å; W51-L140 HydrophobicContact CH2-CD2 4.37Å; W51-L140 HydrophobicContact CZ3-CD1 3.86Å; W51-L140 HydrophobicContact CZ3-CD2 3.85Å; W51-L140 HydrophobicContact CZ3-CG 3.97Å; S52-L140 WeakPolarHBondContact CB-O 3.2Å; P57-L140 HydrophobicContact CB-CD1 3.89Å; I78-L140 HydrophobicContact CD1-CB 3.7Å; I78-L140 HydrophobicContact CD1-CD1 3.72Å; I78-L140 HydrophobicContact CD1-CG 4.23Å; F127-L140 CarbonylContact C-O 3.58Å; F127-L140 WeakPolarHBondContact CA-O 3.41Å; F127-L140 WeakPolarHBondContact CB-O 3.4Å; T128-L140 PolarHBondContact N-O 2.68Å; T128-L140 PolarHBondContact O-N 3.05Å
141I98.1Very high93.4Very high0 Ų066.6 Ų66.60%032%0.319CS..EExtended strand (participates in β ladder)trans-102133.9177.8-61.6164.2000107.6I9 S76 V77 Q79 L82 A85 W89 F127 M139I9-I141 HydrophobicContact CD1-CG2 4.26Å; S76-I141 CarbonylContact C-O 3.53Å; S76-I141 WeakPolarHBondContact CA-O 3.44Å; V77-I141 PolarHBondContact N-O 3.02Å; V77-I141 PolarHBondContact O-N 3.36Å; Q79-I141 HydrophobicContact CB-CD1 4.12Å; L82-I141 HydrophobicContact CD2-CD1 3.93Å; L82-I141 HydrophobicContact CD2-CG1 4.11Å; L82-I141 HydrophobicContact CD2-CG2 4.29Å; A85-I141 HydrophobicContact CB-CB 4.23Å; A85-I141 HydrophobicContact CB-CD1 3.79Å; A85-I141 HydrophobicContact CB-CG2 3.98Å; W89-I141 HydrophobicContact CH2-CG2 4.41Å; F127-I141 HydrophobicContact CB-CB 4.33Å; F127-I141 HydrophobicContact CB-CG1 3.75Å; M139-I141 HydrophobicContact CB-CD1 4.29Å; M139-I141 HydrophobicContact CB-CG1 3.97Å; M139-I141 HydrophobicContact CE-CD1 3.98Å; M139-I141 HydrophobicContact CE-CG1 4.05Å; M139-I141 PolarHBondContact O-N 3.36Å
142A98Very high93.5Very high0 Ų055.6 Ų55.60%028%0.283CS..EExtended strand (participates in β ladder)trans-133.7142.7174.800000110.6A48 W51 N75 C125 G126A48-A142 HydrophobicContact CB-CB 4.43Å; W51-A142 HydrophobicContact CE3-CB 3.57Å; W51-A142 HydrophobicContact CZ3-CB 3.79Å; N75-A142 CarbonylContact O-C 3.51Å; N75-A142 VanDerWaalsContact O-CA 3.27Å; N75-A142 WeakPolarHBondContact O-CA 3.22Å; C125-A142 CarbonylContact C-O 3.59Å; C125-A142 VanDerWaalsContact CA-O 3.23Å; C125-A142 WeakPolarHBondContact CA-O 3.48Å; C125-A142 WeakPolarHBondContact CB-O 2.97Å; G126-A142 PolarHBondContact N-O 3.32Å; G126-A142 PolarHBondContact O-N 2.03Å; G126-A142 VanDerWaalsContact O-O 3.11Å
143C98.6Very high93.8Very high0 Ų052.3 Ų52.30%027%0.274CS..EExtended strand (participates in β ladder)trans-125.9133.5170.8-70.80000108.9R74 N75 W89 V123 C125 Y145R74-C143 WeakPolarHBondContact CA-O 3.19Å; N75-C143 PolarHBondContact N-O 2.66Å; N75-C143 PolarHBondContact O-N 3.45Å; W89-C143 HydrophobicContact CH2-CB 4.07Å; W89-C143 HydrophobicContact CZ3-CB 4.09Å; V123-C143 HydrophobicContact CG2-CB 4.17Å; C125-C143 HydrophobicContact CB-CB 4.11Å; C125-C143 WeakPolarHBondContact CB-SG 3.44Å; C125-C143 WeakPolarHBondContact SG-CB 3Å; C125-C143 CovalentContact SG-SG 2.04Å; C125-C143 PolarHBondContact SG-SG 2.96Å; C143-Y145 HydrophobicContact CB-CE1 4.3Å; C143-Y145 HydrophobicContact CB-CE2 3.62Å; C143-Y145 VanDerWaalsContact CB-CZ 3.46Å; C143-Y145 WeakPolarHBondContact CB-OH 3.4Å; C143-Y145 WeakPolarHBondContact O-CD2 3.39Å; C143-Y145 VanDerWaalsContact O-CE2 3.22Å; C143-Y145 WeakPolarHBondContact O-CE2 3.35Å
144Y98.6Very high94.1Very high11 Ų1149.7 Ų49.74%0.04326%0.264CS..EExtended strand (participates in β ladder)trans-107.9138.4177.1-82.538.6000108.2A47 A48 W51 I63 V66 V72 G73 R74 V123 G124A47-Y144 HydrophobicContact CB-CD2 3.92Å; A47-Y144 HydrophobicContact CB-CE2 3.93Å; A48-Y144 HydrophobicContact CB-CD1 3.6Å; A48-Y144 HydrophobicContact CB-CE1 4.14Å; A48-Y144 HydrophobicContact CB-CG 4.02Å; W51-Y144 HydrophobicContact CB-CE1 4.27Å; W51-Y144 WeakPolarHBondContact CB-OH 3.24Å; W51-Y144 VanDerWaalsContact CD1-OH 3.29Å; W51-Y144 HydrophobicContact CG-CE1 4.42Å; W51-Y144 VanDerWaalsContact CG-OH 3.3Å; I63-Y144 HydrophobicContact CG1-CE2 4.34Å; I63-Y144 HydrophobicContact CG2-CD2 4.02Å; I63-Y144 HydrophobicContact CG2-CE2 3.55Å; V66-Y144 HydrophobicContact CG2-CD2 4.06Å; V66-Y144 HydrophobicContact CG2-CE2 4.2Å; V72-Y144 HydrophobicContact CG1-CD2 3.68Å; V72-Y144 HydrophobicContact CG1-CG 4.13Å; G73-Y144 CarbonylContact O-C 3.52Å; G73-Y144 VanDerWaalsContact O-CA 3.27Å; G73-Y144 WeakPolarHBondContact O-CA 3.21Å; R74-Y144 HydrophobicContact CB-CD1 4.13Å; R74-Y144 HydrophobicContact CB-CE1 3.94Å; R74-Y144 VanDerWaalsContact CD-CE1 3.4Å; R74-Y144 HydrophobicContact CG-CD1 3.91Å; R74-Y144 HydrophobicContact CG-CE1 3.5Å; R74-Y144 VanDerWaalsContact CG-CE1 3.5Å; V123-Y144 CarbonylContact C-O 3.58Å; V123-Y144 VanDerWaalsContact CA-O 3.31Å; V123-Y144 WeakPolarHBondContact CA-O 3.15Å; G124-Y144 PolarHBondContact N-O 3.08Å; G124-Y144 PolarHBondContact O-N 2.88Å
145Y98.6Very high94.7Very high0 Ų041.7 Ų41.70%023%0.226CC..EExtended strand (participates in β ladder)trans-129.3144-170.6-55.4-92.8000110.8H13 V72 G73 N75 Q114 T120 Y122 V123 C143H13-Y145 AromaticContact CD2-CE1 3.77Å; H13-Y145 AromaticContact NE2-CE1 3.5Å; H13-Y145 AromaticContact NE2-CZ 3.56Å; H13-Y145 PolarHBondContact NE2-OH 3.06Å; V72-Y145 CarbonylContact C-O 3.6Å; V72-Y145 VanDerWaalsContact CA-O 3.25Å; V72-Y145 WeakPolarHBondContact CA-O 3.24Å; G73-Y145 PolarHBondContact N-O 3.47Å; G73-Y145 PolarHBondContact O-N 3.05Å; N75-Y145 HydrophobicContact CB-CE2 3.8Å; N75-Y145 PolarHBondContact ND2-OH 2.81Å; Q114-Y145 HydrophobicContact CG-CD1 4.05Å; Q114-Y145 HydrophobicContact CG-CD2 3.31Å; Q114-Y145 HydrophobicContact CG-CE1 4.4Å; Q114-Y145 HydrophobicContact CG-CE2 3.73Å; Q114-Y145 HydrophobicContact CG-CG 3.48Å; Q114-Y145 VanDerWaalsContact CG-CG 3.48Å; Q114-Y145 VanDerWaalsContact NE2-CB 3.32Å; T120-Y145 HydrophobicContact CG2-CD1 4.21Å; Y122-Y145 WeakPolarHBondContact O-CA 3.48Å; V123-Y145 HydrophobicContact CB-CD1 3.9Å; V123-Y145 HydrophobicContact CB-CE1 4.09Å; V123-Y145 HydrophobicContact CG2-CD1 3.6Å; V123-Y145 HydrophobicContact CG2-CE1 3.4Å; V123-Y145 VanDerWaalsContact CG2-CE1 3.4Å; V123-Y145 HydrophobicContact CG2-CG 4.43Å; C143-Y145 HydrophobicContact CB-CE1 4.3Å; C143-Y145 HydrophobicContact CB-CE2 3.62Å; C143-Y145 VanDerWaalsContact CB-CZ 3.46Å; C143-Y145 WeakPolarHBondContact CB-OH 3.4Å; C143-Y145 WeakPolarHBondContact O-CD2 3.39Å; C143-Y145 VanDerWaalsContact O-CE2 3.22Å; C143-Y145 WeakPolarHBondContact O-CE2 3.35Å
146S98.4Very high95.5Very high5 Ų536.1 Ų36.14%0.03521%0.213CC..EExtended strand (participates in β ladder)trans-136.1131.8173.9-176.50000111.7A121 Y122A121-S146 PolarHBondContact N-O 2.86Å; A121-S146 VanDerWaalsContact N-O 3.08Å; Y122-S146 PolarHBondContact N-O 3.15Å; Y122-S146 PolarHBondContact O-N 3.07Å
147P97.9Very high96.3Very high33 Ų3335.3 Ų35.321%0.21421%0.205CC..SBendcis-63.2163.2-15.127.9-37.8000113.3S71 Q114 E119 T120S71-P147 CarbonylContact O-C 3.55Å; S71-P147 VanDerWaalsContact O-CA 3.27Å; S71-P147 WeakPolarHBondContact O-CA 3.35Å; Q114-P147 PolarHBondContact NE2-O 3.47Å; E119-P147 HydrophobicContact CB-CG 4.05Å; E119-P147 WeakPolarHBondContact O-CD 3.33Å; E119-P147 VanDerWaalsContact O-CG 3.28Å; E119-P147 WeakPolarHBondContact O-CG 3.31Å; T120-P147 PolarHBondContact OG1-O 2.95Å
148K96.9Very high96.8Very high107 Ų10733.2 Ų33.247%0.46519%0.19SC..PPolyproline II helixtrans-67.3159.9170.382.9-175.4-178.1171.50113.1S71 V72 G73 Q117 K150S71-K148 PolarHBondContact O-N 3.19Å; S71-K148 WeakPolarHBondContact OG-CG 3.36Å; V72-K148 VanDerWaalsContact C-CB 3.49Å; G73-K148 VanDerWaalsContact N-CB 3.29Å; Q117-K148 PolarHBondContact OE1-O 2.94Å; K148-K150 PolarHBondContact O-N 2.88Å
149V95.2Very high96.9Very high32 Ų3234.6 Ų34.619%0.19420%0.2CC..PPolyproline II helixtrans-51.4128.5171.771.50000112.4N110 K113 Q114N110-V149 HydrophobicContact CB-CG1 4.45Å; K113-V149 HydrophobicContact CB-CG2 3.61Å; Q114-V149 HydrophobicContact CB-CB 4.2Å
150K93.6Very high96.8Very high111 Ų11140 Ų4048%0.48323%0.229SC..PPolyproline II helixtrans-96.3162.3175.9-65.3173.8-172.6172.40110.5K148K148-K150 PolarHBondContact O-N 2.88Å
151S92.6Very high96.7Very high120 Ų12046.9 Ų46.984%0.83926%0.255SS*.SBendtrans-62.4152.2166.257.20000110.9
152G94.7Very high96.6Very high21 Ų2149 Ų4922%0.21626%0.263CS..SBendtrans91.7173.1-175.500000112.1D101 K113D101-G152 WeakPolarHBondContact OD2-CA 3.27Å; D101-G152 PolarHBondContact OD2-N 2.95Å; K113-G152 WeakPolarHBondContact CE-O 3.49Å; K113-G152 PolarHBondContact NZ-O 3.2Å
153P96.7Very high96.5Very high64 Ų6449.3 Ų49.342%0.41627%0.265SS..  trans-56.8143.4176.3-24.534.4000112.4Y96 D101 Y155Y96-P153 WeakPolarHBondContact OH-CA 3.33Å; D101-P153 HydrophobicContact CB-CG 4.21Å; P153-Y155 PolarHBondContact O-N 3.04Å; P153-Y155 VanDerWaalsContact O-N 3.17Å
154P97.7Very high96.3Very high3 Ų355.6 Ų55.62%0.01929%0.292CS..SBendtrans-65.5-20.4-177.626.2-33.7000113.1Y96 K113 V116 Q117 A118Y96-P154 HydrophobicContact CE1-CG 4.48Å; Y96-P154 VanDerWaalsContact OH-CD 3.25Å; Y96-P154 WeakPolarHBondContact OH-CD 3.32Å; K113-P154 HydrophobicContact CB-CB 4.21Å; K113-P154 HydrophobicContact CB-CG 4.47Å; K113-P154 HydrophobicContact CG-CB 4.35Å; K113-P154 HydrophobicContact CG-CG 4.11Å; V116-P154 HydrophobicContact CG2-CB 3.91Å; V116-P154 HydrophobicContact CG2-CG 3.8Å; Q117-P154 CarbonylContact C-O 3.4Å; Q117-P154 VanDerWaalsContact CA-O 3.26Å; Q117-P154 WeakPolarHBondContact CA-O 3.49Å; Q117-P154 HydrophobicContact CB-CB 4.24Å; A118-P154 PolarHBondContact N-O 3.42Å
155Y98.1Very high96.1Very high9 Ų962.8 Ų62.84%0.03532%0.32CS..SBendtrans-156.8168.1176.151.6-96.9000109R20 V29 A31 L35 H98 Y112 V116 P153R20-Y155 HydrophobicContact CB-CE1 4.45Å; R20-Y155 WeakPolarHBondContact CD-OH 3.42Å; R20-Y155 HydrophobicContact CG-CE1 4.27Å; V29-Y155 HydrophobicContact CG1-CE2 4.32Å; V29-Y155 VanDerWaalsContact O-CE2 3.26Å; V29-Y155 WeakPolarHBondContact O-CE2 3.32Å; V29-Y155 PolarHBondContact O-OH 3.46Å; A31-Y155 VanDerWaalsContact CA-CD2 3.49Å; A31-Y155 HydrophobicContact CB-CD2 3.55Å; A31-Y155 HydrophobicContact CB-CE2 3.96Å; A31-Y155 HydrophobicContact CB-CG 3.85Å; L35-Y155 HydrophobicContact CD1-CD1 4.16Å; L35-Y155 HydrophobicContact CD1-CE1 4.44Å; L35-Y155 HydrophobicContact CD2-CD1 4.34Å; L35-Y155 HydrophobicContact CD2-CG 4.36Å; H98-Y155 AromaticContact CE1-CD2 3.44Å; H98-Y155 VanDerWaalsContact CE1-CD2 3.44Å; H98-Y155 WeakPolarHBondContact CE1-CD2 3.28Å; H98-Y155 AromaticContact CE1-CE2 3.32Å; H98-Y155 WeakPolarHBondContact CE1-CE2 3.27Å; H98-Y155 AromaticContact CE1-CZ 3.79Å; H98-Y155 PolarHBondContact CE1-O 3.44Å; H98-Y155 AromaticContact ND1-CE2 3.86Å; H98-Y155 AromaticContact ND1-CZ 3.96Å; H98-Y155 PolarHBondContact NE2-O 3.5Å; Y112-Y155 PolarHBondContact OH-OH 3.06Å; V116-Y155 HydrophobicContact CB-CD1 4.27Å; V116-Y155 HydrophobicContact CB-CE1 3.91Å; V116-Y155 HydrophobicContact CG2-CD1 4.11Å; V116-Y155 HydrophobicContact CG2-CE1 3.64Å; V116-Y155 VanDerWaalsContact O-CD1 3.3Å; V116-Y155 WeakPolarHBondContact O-CD1 3.4Å; P153-Y155 PolarHBondContact O-N 3.04Å; P153-Y155 VanDerWaalsContact O-N 3.17Å
156T97.3Very high95.8Very high82 Ų8266.4 Ų66.450%0.50334%0.34SS..  trans-81.7139.5175.5-64.40000111A31 E32 A158A31-T156 CarbonylContact C-O 3.59Å; E32-T156 HydrophobicContact CB-CG2 3.88Å; E32-T156 WeakPolarHBondContact CB-O 3.42Å; E32-T156 HydrophobicContact CG-CG2 4.32Å; E32-T156 PolarHBondContact N-O 3.13Å; T156-A158 PolarHBondContact O-N 3.48Å
157D97.4Very high95.4Very high53 Ų5369.8 Ų69.828%0.28336%0.357SS..BIsolated β-bridgetrans-69.9122.8178-176.6-7.8000112.9V29 T159V29-D157 HydrophobicContact CG1-CB 3.76Å; V29-D157 WeakPolarHBondContact CG1-OD1 3.44Å; D157-T159 WeakPolarHBondContact OD1-CB 3.49Å; D157-T159 PolarHBondContact OD1-N 2.95Å; D157-T159 PolarHBondContact OD1-OG1 3.4Å
158A97.2Very high95Very high0 Ų070.3 Ų70.30%036%0.364CS..  trans-84.5-9.8179.100000116P30 A31 E32 T156 N160 R161 R162 C163P30-A158 HydrophobicContact CB-CB 3.96Å; P30-A158 HydrophobicContact CG-CB 3.92Å; P30-A158 WeakPolarHBondContact O-CB 3.05Å; P30-A158 PolarHBondContact O-N 3Å; A31-A158 WeakPolarHBondContact O-CB 3.44Å; E32-A158 HydrophobicContact CB-CB 4.3Å; E32-A158 VanDerWaalsContact OE2-CA 3.26Å; E32-A158 WeakPolarHBondContact OE2-CA 3.39Å; T156-A158 PolarHBondContact O-N 3.48Å; A158-N160 PolarHBondContact O-N 2.89Å; A158-R161 CarbonylContact O-C 3.57Å; A158-R161 PolarHBondContact O-N 3.29Å; A158-R162 HydrophobicContact CB-CB 4.13Å; A158-R162 PolarHBondContact O-N 3.48Å; A158-C163 HydrophobicContact CB-CB 4.48Å; A158-C163 PolarHBondContact O-N 3.39Å
159T95.9Very high94.7Very high67 Ų6769 Ų6941%0.41136%0.362SS..THydrogen-bonded Turntrans-53.6-45-167.6-59.90000111.3D157D157-T159 WeakPolarHBondContact OD1-CB 3.49Å; D157-T159 PolarHBondContact OD1-N 2.95Å; D157-T159 PolarHBondContact OD1-OG1 3.4Å
160N94.2Very high94.4Very high122 Ų12271.4 Ų71.465%0.65237%0.374SS*.THydrogen-bonded Turntrans-94.73.4-178.6-69.2-49.8000114.3A158A158-N160 PolarHBondContact O-N 2.89Å
161R94.8Very high94.1Very high145 Ų14570.1 Ų70.155%0.54737%0.372SS..THydrogen-bonded Turntrans-128.2-105.8-177.1-67.4-174.6-178.2-168.73111E32 A158 C163 K164 Y165E32-R161 VanDerWaalsContact CD-CB 3.44Å; E32-R161 WeakPolarHBondContact OE1-CB 3.38Å; E32-R161 WeakPolarHBondContact OE1-CD 3.32Å; E32-R161 WeakPolarHBondContact OE2-CB 3.47Å; A158-R161 CarbonylContact O-C 3.57Å; A158-R161 PolarHBondContact O-N 3.29Å; R161-C163 VanDerWaalsContact C-N 3.27Å; R161-C163 PolarHBondContact O-N 3.5Å; R161-C163 VanDerWaalsContact O-N 3.15Å; R161-K164 WeakPolarHBondContact O-CA 3.23Å; R161-K164 WeakPolarHBondContact O-CB 3.26Å; R161-K164 PolarHBondContact O-N 3.15Å; R161-Y165 WeakPolarHBondContact O-CD2 3.3Å; R161-Y165 PolarHBondContact O-N 2.93Å
162R96.5Very high93.8Very high44 Ų4471.9 Ų71.917%0.16637%0.365CS..Hα-helixtrans-47.5-48.5-175.2176.9-17768.595.43.4112N21 A31 E32 A158 K164 Y165 L166N21-R162 VanDerWaalsContact O-CZ 3.25Å; N21-R162 PolarHBondContact O-NH1 2.89Å; N21-R162 PolarHBondContact O-NH2 2.92Å; A31-R162 PolarHBondContact O-NE 2.98Å; A31-R162 PolarHBondContact O-NH2 2.97Å; E32-R162 VanDerWaalsContact O-CD 3.26Å; E32-R162 WeakPolarHBondContact O-CD 3.36Å; E32-R162 PolarHBondContact O-NE 3.38Å; E32-R162 WeakPolarHBondContact OE2-CB 3.4Å; E32-R162 PolarHBondContact OE2-N 3.39Å; A158-R162 HydrophobicContact CB-CB 4.13Å; A158-R162 PolarHBondContact O-N 3.48Å; R162-K164 PolarHBondContact O-N 3.36Å; R162-Y165 PolarHBondContact O-N 3.23Å; R162-L166 HydrophobicContact CG-CD1 3.99Å; R162-L166 HydrophobicContact CG-CG 4.48Å; R162-L166 WeakPolarHBondContact O-CG 3.45Å; R162-L166 PolarHBondContact O-N 3.1Å
163C96.2Very high93.3Very high6 Ų678.6 Ų78.64%0.04139%0.393CS..Hα-helixtrans-69.6-34.2-178.2-66.10000113.3C23 P30 A158 R161 N167C23-C163 HydrophobicContact CB-CB 3.68Å; C23-C163 WeakPolarHBondContact CB-SG 3.35Å; C23-C163 WeakPolarHBondContact SG-CA 3.36Å; C23-C163 WeakPolarHBondContact SG-CB 3.5Å; C23-C163 CovalentContact SG-SG 2.04Å; C23-C163 PolarHBondContact SG-SG 3.48Å; P30-C163 VanDerWaalsContact CB-SG 3.53Å; P30-C163 VanDerWaalsContact CG-SG 3.55Å; A158-C163 HydrophobicContact CB-CB 4.48Å; A158-C163 PolarHBondContact O-N 3.39Å; R161-C163 VanDerWaalsContact C-N 3.27Å; R161-C163 PolarHBondContact O-N 3.5Å; R161-C163 VanDerWaalsContact O-N 3.15Å; C163-N167 WeakPolarHBondContact O-CB 3.46Å; C163-N167 VanDerWaalsContact O-CG 3.25Å; C163-N167 PolarHBondContact O-N 3.31Å; C163-N167 PolarHBondContact O-ND2 2.9Å
164K94.8Very high92.7Very high133 Ų13382.5 Ų82.558%0.57840%0.403SS*.Hα-helixtrans-63.2-44.4173.4-175.7177.9178.7178.70111.5R161 R162 A168R161-K164 WeakPolarHBondContact O-CA 3.23Å; R161-K164 WeakPolarHBondContact O-CB 3.26Å; R161-K164 PolarHBondContact O-N 3.15Å; R162-K164 PolarHBondContact O-N 3.36Å; K164-A168 WeakPolarHBondContact O-CB 3.47Å; K164-A168 PolarHBondContact O-N 3.01Å
165Y93.8Very high91.4Very high161 Ų16185.5 Ų85.563%0.63143%0.434SS*.Hα-helixtrans-67-43.4178.4-72-67.8000112.5R161 R162 N167 A168 N169R161-Y165 WeakPolarHBondContact O-CD2 3.3Å; R161-Y165 PolarHBondContact O-N 2.93Å; R162-Y165 PolarHBondContact O-N 3.23Å; Y165-N167 VanDerWaalsContact C-N 3.35Å; Y165-N167 PolarHBondContact O-N 3.49Å; Y165-A168 PolarHBondContact O-N 2.83Å; Y165-N169 PolarHBondContact O-N 3.04Å; Y165-N169 PolarHBondContact O-ND2 2.97Å
166L92.1Very high89.6Confident77 Ų7792.8 Ų92.840%0.40347%0.466SS..Hα-helixtrans-58.9-45.9176-74176.1000111.7R162 A168 N169 L170R162-L166 HydrophobicContact CG-CD1 3.99Å; R162-L166 HydrophobicContact CG-CG 4.48Å; R162-L166 WeakPolarHBondContact O-CG 3.45Å; R162-L166 PolarHBondContact O-N 3.1Å; L166-A168 PolarHBondContact O-N 3.36Å; L166-N169 PolarHBondContact O-N 3.39Å; L166-L170 WeakPolarHBondContact O-CB 3.32Å; L166-L170 VanDerWaalsContact O-CG 3.28Å; L166-L170 WeakPolarHBondContact O-CG 3.48Å; L166-L170 PolarHBondContact O-N 3.41Å
167N90.3Very high87.7Confident75 Ų7592 Ų9240%0.40147%0.474SS..Hα-helixtrans-63.8-40.6177.5-73.6-23000112.6C163 Y165 L170 N171C163-N167 WeakPolarHBondContact O-CB 3.46Å; C163-N167 VanDerWaalsContact O-CG 3.25Å; C163-N167 PolarHBondContact O-N 3.31Å; C163-N167 PolarHBondContact O-ND2 2.9Å; Y165-N167 VanDerWaalsContact C-N 3.35Å; Y165-N167 PolarHBondContact O-N 3.49Å; N167-L170 PolarHBondContact O-N 2.87Å; N167-N171 WeakPolarHBondContact O-CB 3.44Å; N167-N171 VanDerWaalsContact O-CG 3.29Å; N167-N171 PolarHBondContact O-N 3.4Å; N167-N171 PolarHBondContact O-ND2 3.46Å
168A90.2Very high85Confident44 Ų44102.8 Ų102.836%0.36452%0.518SS..Hα-helixtrans-62.7-42.5176.200000112K164 Y165 L166 N171 K172K164-A168 WeakPolarHBondContact O-CB 3.47Å; K164-A168 PolarHBondContact O-N 3.01Å; Y165-A168 PolarHBondContact O-N 2.83Å; L166-A168 PolarHBondContact O-N 3.36Å; A168-N171 PolarHBondContact O-N 3.15Å; A168-K172 WeakPolarHBondContact O-CG 3.04Å; A168-K172 PolarHBondContact O-N 3.13Å; A168-K172 VanDerWaalsContact O-N 3.09Å
169N89.9Confident84.4Confident79 Ų79107.9 Ų107.942%0.42254%0.544SS..Hα-helixtrans-67.7-42.1178.1-71.7-21.2000112.1Y165 L166 N171 K172 M173Y165-N169 PolarHBondContact O-N 3.04Å; Y165-N169 PolarHBondContact O-ND2 2.97Å; L166-N169 PolarHBondContact O-N 3.39Å; N169-N171 VanDerWaalsContact C-N 3.29Å; N169-N171 PolarHBondContact O-N 3.49Å; N169-K172 PolarHBondContact O-N 3.13Å; N169-M173 WeakPolarHBondContact O-CG 3.31Å; N169-M173 PolarHBondContact O-N 2.78Å
170L88Confident83.8Confident84 Ų84110.1 Ų110.144%0.4455%0.551SS.*Hα-helixtrans-59-40173.7-74.3165.2000112L166 N167 M173 K174L166-L170 WeakPolarHBondContact O-CB 3.32Å; L166-L170 VanDerWaalsContact O-CG 3.28Å; L166-L170 WeakPolarHBondContact O-CG 3.48Å; L166-L170 PolarHBondContact O-N 3.41Å; N167-L170 PolarHBondContact O-N 2.87Å; L170-M173 PolarHBondContact O-N 3Å; L170-K174 WeakPolarHBondContact O-CB 3.46Å; L170-K174 WeakPolarHBondContact O-CG 3.35Å; L170-K174 PolarHBondContact O-N 3.24Å
171N87Confident83.2Confident84 Ų84109.4 Ų109.445%0.44955%0.545SS..Hα-helixtrans-68.6-37.1177.5-73.8-25.2000112.9N167 A168 N169 K174 G175 K176N167-N171 WeakPolarHBondContact O-CB 3.44Å; N167-N171 VanDerWaalsContact O-CG 3.29Å; N167-N171 PolarHBondContact O-N 3.4Å; N167-N171 PolarHBondContact O-ND2 3.46Å; A168-N171 PolarHBondContact O-N 3.15Å; N169-N171 VanDerWaalsContact C-N 3.29Å; N169-N171 PolarHBondContact O-N 3.49Å; N171-K174 PolarHBondContact O-N 3.35Å; N171-G175 PolarHBondContact O-N 2.76Å; N171-K176 PolarHBondContact O-N 3.44Å; N171-K176 VanDerWaalsContact O-N 3.15Å
172K87.4Confident82.6Confident157 Ų157107.3 Ų107.368%0.68355%0.545SS*.Hα-helixtrans-64-45.2173-73178.9179.6179.80111.6A168 N169 K174 G175A168-K172 WeakPolarHBondContact O-CG 3.04Å; A168-K172 PolarHBondContact O-N 3.13Å; A168-K172 VanDerWaalsContact O-N 3.09Å; N169-K172 PolarHBondContact O-N 3.13Å; K172-K174 VanDerWaalsContact C-N 3.27Å; K172-K174 PolarHBondContact O-N 3.34Å; K172-G175 PolarHBondContact O-N 2.87Å; K172-G175 VanDerWaalsContact O-N 3.08Å
173M83.9Confident81.7Confident162 Ų162111.3 Ų111.380%0.79857%0.569SS**Hα-helixtrans-62.3-34.6176.6-69.5177.8-178.100112.6N169 L170 G175N169-M173 WeakPolarHBondContact O-CG 3.31Å; N169-M173 PolarHBondContact O-N 2.78Å; L170-M173 PolarHBondContact O-N 3Å; M173-G175 PolarHBondContact O-N 2.9Å
174K84.5Confident80.7Confident146 Ų146118.3 Ų118.364%0.63560%0.604SS**THydrogen-bonded Turntrans-77.55.6176.3-71.5177.8179.4179.40114L170 N171 K172 K176L170-K174 WeakPolarHBondContact O-CB 3.46Å; L170-K174 WeakPolarHBondContact O-CG 3.35Å; L170-K174 PolarHBondContact O-N 3.24Å; N171-K174 PolarHBondContact O-N 3.35Å; K172-K174 VanDerWaalsContact C-N 3.27Å; K172-K174 PolarHBondContact O-N 3.34Å; K174-K176 HydrophobicContact CB-CG 4.46Å; K174-K176 PolarHBondContact O-N 3.3Å
175G70.9Confident79.7Confident65 Ų65117.2 Ų117.267%0.6761%0.606SS**THydrogen-bonded Turntrans62.821.7179.700000114.1N171 K172 M173 G177N171-G175 PolarHBondContact O-N 2.76Å; K172-G175 PolarHBondContact O-N 2.87Å; K172-G175 VanDerWaalsContact O-N 3.08Å; M173-G175 PolarHBondContact O-N 2.9Å; G175-G177 VanDerWaalsContact C-N 3.28Å; G175-G177 PolarHBondContact O-N 3.5Å
176K60Low78.6Confident163 Ų163113.8 Ų113.871%0.70960%0.604SS**  trans-8914-179.4-72.6-170.2175.3-175.50113.8N171 K174 K178N171-K176 PolarHBondContact O-N 3.44Å; N171-K176 VanDerWaalsContact O-N 3.15Å; K174-K176 HydrophobicContact CB-CG 4.46Å; K174-K176 PolarHBondContact O-N 3.3Å; K176-K178 PolarHBondContact O-N 3.44Å
177G56.1Low77.5Confident64 Ų64116.9 Ų116.966%0.6662%0.621SS**  trans-79.7105.816700000109.1G175G175-G177 VanDerWaalsContact C-N 3.28Å; G175-G177 PolarHBondContact O-N 3.5Å
178K41.8Very low76.3Confident280 Ų280120.7 Ų120.7100%1.21764%0.641SS**  trans-62.10162.4-90.6-178.6173.6178.30110.4K176K176-K178 PolarHBondContact O-N 3.44Å

Retrieved 178 of 178 residues in 44.5 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).