A0A068LRW6_HUMAN Loading...

Ig heavy chain variable region

AlphaFold DB , UniProt , Accession A0A068LRW6, Species HUMAN (Homo sapiens, Human), Gene n/a, Length 127 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
1Q85.4Confident96Very high213 Ų21376.1 Ų76.1100%0.99542%0.423SS*.  0144.80-173.5172.86.400108.4
2V94Very high96.1Very high40 Ų4070.3 Ų70.324%0.24239%0.391CS..  trans-91133.1178.8-179.70000109L4 S25 F27 V116V2-L4 HydrophobicContact CG1-CD1 4.27Å; V2-S25 WeakPolarHBondContact CA-O 3.42Å; V2-F27 HydrophobicContact CG1-CD1 3.82Å; V2-F27 HydrophobicContact CG1-CE1 4.19Å; V2-V116 HydrophobicContact CB-CG2 4.34Å; V2-V116 HydrophobicContact CG1-CB 4.26Å; V2-V116 HydrophobicContact CG1-CG1 3.99Å; V2-V116 HydrophobicContact CG1-CG2 4.02Å
3T96.2Very high96.2Very high45 Ų4572.8 Ų72.828%0.27640%0.395SS..EExtended strand (participates in β ladder)trans-138.3143.917766.50000110.9F24 S25T3-F24 CarbonylContact O-C 3.56Å; T3-F24 VanDerWaalsContact O-CA 3.23Å; T3-F24 WeakPolarHBondContact O-CA 3.36Å; T3-S25 PolarHBondContact N-O 3.24Å; T3-S25 VanDerWaalsContact N-O 3.07Å; T3-S25 PolarHBondContact O-N 3.01Å; T3-S25 PolarHBondContact OG1-OG 2.77Å
4L97.9Very high96.3Very high9 Ų970.8 Ų70.85%0.04739%0.388CS..EExtended strand (participates in β ladder)trans-124.7136.8168.7-66.791.9000108.4V2 F24 F27 C97 V116 G118V2-L4 HydrophobicContact CG1-CD1 4.27Å; L4-F24 HydrophobicContact CG-CB 4.14Å; L4-F27 HydrophobicContact CD1-CE1 4.4Å; L4-F27 HydrophobicContact CG-CE1 4.41Å; L4-C97 HydrophobicContact CD2-CB 4.25Å; L4-V116 HydrophobicContact CD1-CB 3.85Å; L4-V116 HydrophobicContact CD1-CG1 3.43Å; L4-V116 VanDerWaalsContact CD1-CG1 3.43Å; L4-G118 WeakPolarHBondContact O-CA 3.26Å
5R97.9Very high96.3Very high178 Ų17873.6 Ų73.667%0.67241%0.408SS*.EExtended strand (participates in β ladder)trans-135.6115-178.5-66.7-176.8-178.8-89.51.2110.2C22 T23R5-C22 WeakPolarHBondContact O-CA 3.25Å; R5-T23 PolarHBondContact N-O 3.4Å; R5-T23 PolarHBondContact O-N 3.3Å
6E98.4Very high96.4Very high25 Ų2575 Ų7512%0.11741%0.411CS..EExtended strand (participates in β ladder)trans-83.1142.3175.3-57.286.6163.500111.3T21 W38 Y96 C97 G118 Q119 G120 T121E6-T21 CarbonylContact C-O 3.55Å; E6-T21 WeakPolarHBondContact CA-O 3.35Å; E6-W38 HydrophobicContact CB-CH2 4.17Å; E6-W38 HydrophobicContact CB-CZ3 4.44Å; E6-W38 HydrophobicContact CG-CH2 3.82Å; E6-W38 HydrophobicContact CG-CZ3 3.84Å; E6-Y96 WeakPolarHBondContact OE1-CA 3.27Å; E6-C97 HydrophobicContact CG-CB 4.36Å; E6-C97 PolarHBondContact OE1-N 3.24Å; E6-C97 PolarHBondContact OE1-SG 2.84Å; E6-C97 VanDerWaalsContact OE1-SG 3.41Å; E6-G118 WeakPolarHBondContact OE1-CA 3.24Å; E6-G118 WeakPolarHBondContact OE2-CA 3.32Å; E6-Q119 PolarHBondContact OE2-N 3.02Å; E6-G120 VanDerWaalsContact CD-N 3.35Å; E6-G120 PolarHBondContact OE1-N 3.23Å; E6-G120 PolarHBondContact OE2-N 2.72Å; E6-T121 HydrophobicContact CB-CG2 3.78Å
7S98Very high96.5Very high60 Ų6075.1 Ų75.142%0.4241%0.414SS..EExtended strand (participates in β ladder)trans-144.8155.4171.764.90000110.8L20 T21S7-L20 WeakPolarHBondContact O-CA 3.35Å; S7-T21 PolarHBondContact N-O 2.83Å; S7-T21 PolarHBondContact O-N 3.13Å
8G97.1Very high96.5Very high41 Ų4170.9 Ų70.942%0.42339%0.391SS..  trans161.3-177.5-178.100000111.5
9P97Very high96.6Very high53 Ų5370.6 Ų70.634%0.34439%0.391SS..  trans-68.9139.2177.829.7-34.2000110.9V12 L18 T19P9-V12 HydrophobicContact CB-CG2 4.05Å; P9-V12 HydrophobicContact CG-CG2 3.6Å; P9-L18 HydrophobicContact CG-CD1 3.54Å; P9-T19 WeakPolarHBondContact CD-O 3.2Å
10A96.6Very high96.7Very high69 Ų6967.1 Ų67.157%0.5737%0.372SS*.SBendtrans-78.2-23.1173.800000112.8T124A10-T124 PolarHBondContact O-N 3.31Å
11L97.6Very high96.8Very high104 Ų10465.3 Ų65.355%0.54536%0.363SS..EExtended strand (participates in β ladder)trans-135.3131.6-177.7179.166.1000109.7T124 S126L11-T124 WeakPolarHBondContact CA-O 3.4Å; L11-T124 HydrophobicContact CD1-CG2 4.24Å; L11-S126 VanDerWaalsContact CD1-OG 3.25Å; L11-S126 WeakPolarHBondContact CD1-OG 3.37Å
12V97.4Very high97.5Very high6 Ų655.1 Ų55.14%0.03632%0.315CS..EExtended strand (participates in β ladder)trans-133.3142.8176179.70000108.6P9 Q16 L18 M87 V123 T124 V125 S126P9-V12 HydrophobicContact CB-CG2 4.05Å; P9-V12 HydrophobicContact CG-CG2 3.6Å; V12-Q16 HydrophobicContact CG1-CB 3.69Å; V12-L18 HydrophobicContact CG2-CB 4.49Å; V12-L18 HydrophobicContact CG2-CD1 3.9Å; V12-M87 HydrophobicContact CG1-CB 4.26Å; V12-M87 HydrophobicContact CG1-CG 4.01Å; V12-V123 HydrophobicContact CG2-CG1 4.04Å; V12-T124 PolarHBondContact N-O 3.24Å; V12-V125 VanDerWaalsContact O-CA 3.24Å; V12-V125 WeakPolarHBondContact O-CA 3.32Å; V12-S126 PolarHBondContact O-N 2.57Å; V12-S126 VanDerWaalsContact O-N 3.17Å
13K97.4Very high97.7Very high103 Ų10355.7 Ų55.745%0.44832%0.319SS..  trans-83.2155.4176.3-60.7-165.6176.9-141.30111.1Q16 S127K13-Q16 HydrophobicContact CB-CG 4.05Å; K13-Q16 WeakPolarHBondContact O-CB 3.33Å; K13-Q16 PolarHBondContact O-N 2.87Å; K13-S127 WeakPolarHBondContact CE-OXT 3.38Å; K13-S127 PolarHBondContact NZ-OXT 3.02Å
14P97.4Very high97.7Very high45 Ų4553.8 Ų53.829%0.29231%0.307SS..THydrogen-bonded Turntrans-51.4149.5170.8-26.535000111.7Q16 M87 P89 V125P14-Q16 PolarHBondContact O-N 3.06Å; P14-M87 CarbonylContact C-O 3.5Å; P14-M87 VanDerWaalsContact CA-O 3.3Å; P14-M87 WeakPolarHBondContact CA-O 3.45Å; P14-P89 HydrophobicContact CG-CG 4.41Å; P14-V125 HydrophobicContact CG-CG1 4.25Å
15T96.2Very high97.6Very high113 Ų11356 Ų5669%0.69332%0.323SS*.THydrogen-bonded Turntrans66.8-12-176.2740000116.5M87T15-M87 PolarHBondContact N-O 2.87Å
16Q97.3Very high97.4Very high96 Ų9650.1 Ų50.145%0.44932%0.318SS..SBendtrans-73.3171.1175-65.5-172-28.400111.8V12 K13 P14 N86 M87V12-Q16 HydrophobicContact CG1-CB 3.69Å; K13-Q16 HydrophobicContact CB-CG 4.05Å; K13-Q16 WeakPolarHBondContact O-CB 3.33Å; K13-Q16 PolarHBondContact O-N 2.87Å; P14-Q16 PolarHBondContact O-N 3.06Å; Q16-N86 PolarHBondContact O-N 3Å; Q16-M87 WeakPolarHBondContact O-CB 2.9Å; Q16-M87 WeakPolarHBondContact O-CG 3.47Å; Q16-M87 PolarHBondContact O-N 2.86Å
17T98.1Very high97.2Very high76 Ų7650.2 Ų50.247%0.46632%0.318SS..PPolyproline II helixtrans-99.4127.8174.9-61.50000109.8T83 M84 T85T17-T83 HydrophobicContact CG2-CG2 3.4Å; T17-M84 CarbonylContact C-O 3.45Å; T17-M84 WeakPolarHBondContact CA-O 3.08Å; T17-T85 HydrophobicContact CG2-CG2 4.17Å
18L98Very high97Very high1 Ų149 Ų491%0.00531%0.309CS..EExtended strand (participates in β ladder)trans-89.1134.9168.5171.563.8000109.7P9 V12 L20 T83 M84 M87 Y95 V123P9-L18 HydrophobicContact CG-CD1 3.54Å; V12-L18 HydrophobicContact CG2-CB 4.49Å; V12-L18 HydrophobicContact CG2-CD1 3.9Å; L18-L20 HydrophobicContact CD1-CD2 3.72Å; L18-L20 HydrophobicContact CD1-CG 3.96Å; L18-L20 HydrophobicContact CD2-CD1 4.06Å; L18-L20 HydrophobicContact CD2-CD2 4.49Å; L18-L20 HydrophobicContact CD2-CG 4.05Å; L18-L20 HydrophobicContact CG-CD2 4.29Å; L18-L20 HydrophobicContact CG-CG 3.96Å; L18-T83 CarbonylContact O-C 3.52Å; L18-T83 VanDerWaalsContact O-CA 3.32Å; L18-T83 WeakPolarHBondContact O-CA 3.4Å; L18-M84 HydrophobicContact CB-CB 4.39Å; L18-M84 PolarHBondContact N-O 2.89Å; L18-M84 PolarHBondContact O-N 2.86Å; L18-M87 HydrophobicContact CB-CE 3.91Å; L18-M87 HydrophobicContact CB-CG 3.85Å; L18-M87 HydrophobicContact CB-SD 3.51Å; L18-M87 VanDerWaalsContact CB-SD 3.51Å; L18-M87 HydrophobicContact CD2-CE 3.64Å; L18-M87 HydrophobicContact CD2-SD 4.08Å; L18-M87 HydrophobicContact CG-CE 4.39Å; L18-M87 HydrophobicContact CG-SD 4.45Å; L18-Y95 HydrophobicContact CD2-CE1 4.26Å; L18-Y95 HydrophobicContact CD2-CE2 4.24Å; L18-V123 HydrophobicContact CD1-CG1 3.98Å; L18-V123 HydrophobicContact CD1-CG2 4.09Å; L18-V123 HydrophobicContact CD2-CB 4.49Å; L18-V123 HydrophobicContact CD2-CG1 4.17Å; L18-V123 HydrophobicContact CD2-CG2 4.19Å
19T98.5Very high96.9Very high64 Ų6447.1 Ų47.139%0.39329%0.289SS..EExtended strand (participates in β ladder)trans-124.9120.7168.6-60.60000109.2P9 V81 L82P9-T19 WeakPolarHBondContact CD-O 3.2Å; T19-V81 HydrophobicContact CG2-CG1 3.7Å; T19-L82 CarbonylContact C-O 3.58Å; T19-L82 WeakPolarHBondContact CA-O 3.34Å
20L98.6Very high96.7Very high0 Ų048.3 Ų48.30%030%0.299CS..EExtended strand (participates in β ladder)trans-115.2142175.7-62.6-179000110.1S7 L18 W38 V81 L82 Y95 T121 V123S7-L20 WeakPolarHBondContact O-CA 3.35Å; L18-L20 HydrophobicContact CD1-CD2 3.72Å; L18-L20 HydrophobicContact CD1-CG 3.96Å; L18-L20 HydrophobicContact CD2-CD1 4.06Å; L18-L20 HydrophobicContact CD2-CD2 4.49Å; L18-L20 HydrophobicContact CD2-CG 4.05Å; L18-L20 HydrophobicContact CG-CD2 4.29Å; L18-L20 HydrophobicContact CG-CG 3.96Å; L20-W38 HydrophobicContact CB-CH2 3.57Å; L20-W38 HydrophobicContact CB-CZ2 3.89Å; L20-W38 HydrophobicContact CB-CZ3 4.09Å; L20-W38 HydrophobicContact CD1-CE3 4.4Å; L20-W38 HydrophobicContact CD1-CH2 4.21Å; L20-W38 HydrophobicContact CD1-CZ3 3.86Å; L20-V81 CarbonylContact O-C 3.56Å; L20-V81 VanDerWaalsContact O-CA 3.3Å; L20-V81 WeakPolarHBondContact O-CA 3.35Å; L20-V81 WeakPolarHBondContact O-CG1 3.44Å; L20-L82 HydrophobicContact CB-CB 4.43Å; L20-L82 PolarHBondContact N-O 2.97Å; L20-L82 PolarHBondContact O-N 3.46Å; L20-Y95 VanDerWaalsContact CD1-CB 3.42Å; L20-Y95 HydrophobicContact CD1-CD1 3.6Å; L20-Y95 HydrophobicContact CD1-CD2 4.07Å; L20-Y95 HydrophobicContact CD1-CE1 4.31Å; L20-Y95 HydrophobicContact CD1-CG 3.44Å; L20-Y95 VanDerWaalsContact CD1-CG 3.44Å; L20-T121 HydrophobicContact CD1-CG2 4.17Å; L20-T121 HydrophobicContact CD2-CG2 3.83Å; L20-V123 HydrophobicContact CD1-CG2 4.49Å; L20-V123 HydrophobicContact CD2-CG2 3.98Å
21T98.6Very high96.5Very high30 Ų3048.6 Ų48.618%0.18429%0.294CS..EExtended strand (participates in β ladder)trans-120.4129.7177.7-600000109.2E6 S7 Q79 V81E6-T21 CarbonylContact C-O 3.55Å; E6-T21 WeakPolarHBondContact CA-O 3.35Å; S7-T21 PolarHBondContact N-O 2.83Å; S7-T21 PolarHBondContact O-N 3.13Å; T21-Q79 HydrophobicContact CG2-CB 4.22Å; T21-Q79 HydrophobicContact CG2-CG 3.89Å; T21-V81 HydrophobicContact CG2-CG2 4.32Å
22C98.4Very high96.2Very high0 Ų047.3 Ų47.30%029%0.294CS..EExtended strand (participates in β ladder)trans-106.4112.5169.21750000108.1R5 W38 Q79 V80 C97R5-C22 WeakPolarHBondContact O-CA 3.25Å; C22-W38 HydrophobicContact CB-CH2 4.05Å; C22-W38 HydrophobicContact CB-CZ2 3.53Å; C22-Q79 CarbonylContact O-C 3.58Å; C22-Q79 VanDerWaalsContact O-CA 3.26Å; C22-Q79 WeakPolarHBondContact O-CA 2.97Å; C22-V80 PolarHBondContact N-O 3.24Å; C22-V80 PolarHBondContact O-N 3.34Å; C22-C97 HydrophobicContact CB-CB 3.42Å; C22-C97 VanDerWaalsContact CB-CB 3.42Å; C22-C97 WeakPolarHBondContact CB-SG 3.23Å; C22-C97 WeakPolarHBondContact SG-CB 3.39Å; C22-C97 CovalentContact SG-SG 2.03Å; C22-C97 PolarHBondContact SG-SG 3.32Å
23T98.1Very high95.8Very high51 Ų5147.1 Ų47.131%0.31329%0.293SS..EExtended strand (participates in β ladder)trans-96133.2172.4-54.20000109R5 N78 Q79R5-T23 PolarHBondContact N-O 3.4Å; R5-T23 PolarHBondContact O-N 3.3Å; T23-N78 WeakPolarHBondContact CA-O 3.35Å; T23-Q79 HydrophobicContact CG2-CG 4.29Å; T23-Q79 PolarHBondContact OG1-NE2 3.41Å
24F96.7Very high95.5Very high6 Ų643.3 Ų43.33%0.02628%0.277CS..EExtended strand (participates in β ladder)trans-126.8157.6-177.252.9-95.8000113.5T3 L4 F27 L29 N78 V80T3-F24 CarbonylContact O-C 3.56Å; T3-F24 VanDerWaalsContact O-CA 3.23Å; T3-F24 WeakPolarHBondContact O-CA 3.36Å; L4-F24 HydrophobicContact CG-CB 4.14Å; F24-F27 HydrophobicContact CB-CD1 4.38Å; F24-F27 HydrophobicContact CB-CE1 3.46Å; F24-F27 VanDerWaalsContact CB-CE1 3.46Å; F24-F27 HydrophobicContact CB-CZ 3.71Å; F24-F27 HydrophobicContact CD1-CZ 4.02Å; F24-F27 HydrophobicContact CD2-CD1 4.1Å; F24-F27 HydrophobicContact CD2-CD2 4.25Å; F24-F27 AromaticContact CD2-CE1 3.64Å; F24-F27 HydrophobicContact CD2-CE1 3.64Å; F24-F27 AromaticContact CD2-CE2 3.75Å; F24-F27 HydrophobicContact CD2-CE2 3.75Å; F24-F27 HydrophobicContact CD2-CG 4.42Å; F24-F27 AromaticContact CD2-CZ 3.42Å; F24-F27 HydrophobicContact CD2-CZ 3.42Å; F24-F27 VanDerWaalsContact CD2-CZ 3.42Å; F24-F27 HydrophobicContact CE2-CD2 4.39Å; F24-F27 AromaticContact CE2-CE2 3.9Å; F24-F27 HydrophobicContact CE2-CE2 3.9Å; F24-F27 HydrophobicContact CE2-CZ 4.02Å; F24-F27 AromaticContact CG-CE1 3.67Å; F24-F27 HydrophobicContact CG-CE1 3.67Å; F24-F27 HydrophobicContact CG-CE2 4.17Å; F24-F27 AromaticContact CG-CZ 3.43Å; F24-F27 HydrophobicContact CG-CZ 3.43Å; F24-F27 VanDerWaalsContact CG-CZ 3.43Å; F24-F27 HydrophobicContact CZ-CE2 4.43Å; F24-L29 HydrophobicContact CE1-CD2 4.44Å; F24-L29 HydrophobicContact CE2-CB 4.23Å; F24-L29 HydrophobicContact CZ-CB 3.79Å; F24-L29 HydrophobicContact CZ-CD2 4.22Å; F24-N78 WeakPolarHBondContact CD1-O 3.46Å; F24-N78 HydrophobicContact CD2-CB 3.78Å; F24-N78 VanDerWaalsContact CE1-O 3.27Å; F24-N78 WeakPolarHBondContact CE1-O 3.25Å; F24-N78 HydrophobicContact CE2-CB 3.58Å; F24-N78 HydrophobicContact CG-CB 4.4Å; F24-N78 WeakPolarHBondContact CG-O 3.48Å; F24-N78 HydrophobicContact CZ-CB 4.04Å; F24-N78 PolarHBondContact N-O 2.98Å; F24-N78 VanDerWaalsContact O-CB 3.32Å; F24-N78 WeakPolarHBondContact O-CB 3.02Å; F24-V80 HydrophobicContact CE1-CG2 3.81Å
25S96.6Very high95.4Very high54 Ų5441.2 Ų41.238%0.37826%0.263SS..EExtended strand (participates in β ladder)trans-141.2158.4175.485.90000111.1V2 T3 F27V2-S25 WeakPolarHBondContact CA-O 3.42Å; T3-S25 PolarHBondContact N-O 3.24Å; T3-S25 VanDerWaalsContact N-O 3.07Å; T3-S25 PolarHBondContact O-N 3.01Å; T3-S25 PolarHBondContact OG1-OG 2.77Å; S25-F27 VanDerWaalsContact C-N 3.33Å; S25-F27 PolarHBondContact O-N 3.19Å
26G94.4Very high95.4Very high55 Ų5535.8 Ų35.857%0.56723%0.23SC*.SBendtrans79.98.1178.600000115.2
27F93.7Very high95.3Very high28 Ų2831.2 Ų31.212%0.12321%0.209CC..SBendtrans-152.9166.216572.2-80.9000110.4V2 L4 F24 S25 V36 R99V2-F27 HydrophobicContact CG1-CD1 3.82Å; V2-F27 HydrophobicContact CG1-CE1 4.19Å; L4-F27 HydrophobicContact CD1-CE1 4.4Å; L4-F27 HydrophobicContact CG-CE1 4.41Å; F24-F27 HydrophobicContact CB-CD1 4.38Å; F24-F27 HydrophobicContact CB-CE1 3.46Å; F24-F27 VanDerWaalsContact CB-CE1 3.46Å; F24-F27 HydrophobicContact CB-CZ 3.71Å; F24-F27 HydrophobicContact CD1-CZ 4.02Å; F24-F27 HydrophobicContact CD2-CD1 4.1Å; F24-F27 HydrophobicContact CD2-CD2 4.25Å; F24-F27 AromaticContact CD2-CE1 3.64Å; F24-F27 HydrophobicContact CD2-CE1 3.64Å; F24-F27 AromaticContact CD2-CE2 3.75Å; F24-F27 HydrophobicContact CD2-CE2 3.75Å; F24-F27 HydrophobicContact CD2-CG 4.42Å; F24-F27 AromaticContact CD2-CZ 3.42Å; F24-F27 HydrophobicContact CD2-CZ 3.42Å; F24-F27 VanDerWaalsContact CD2-CZ 3.42Å; F24-F27 HydrophobicContact CE2-CD2 4.39Å; F24-F27 AromaticContact CE2-CE2 3.9Å; F24-F27 HydrophobicContact CE2-CE2 3.9Å; F24-F27 HydrophobicContact CE2-CZ 4.02Å; F24-F27 AromaticContact CG-CE1 3.67Å; F24-F27 HydrophobicContact CG-CE1 3.67Å; F24-F27 HydrophobicContact CG-CE2 4.17Å; F24-F27 AromaticContact CG-CZ 3.43Å; F24-F27 HydrophobicContact CG-CZ 3.43Å; F24-F27 VanDerWaalsContact CG-CZ 3.43Å; F24-F27 HydrophobicContact CZ-CE2 4.43Å; S25-F27 VanDerWaalsContact C-N 3.33Å; S25-F27 PolarHBondContact O-N 3.19Å; F27-V36 HydrophobicContact CE2-CG2 3.92Å; F27-V36 HydrophobicContact CZ-CG2 3.82Å; F27-R99 HydrophobicContact CE1-CG 4.46Å; F27-R99 HydrophobicContact CE2-CG 4.23Å; F27-R99 HydrophobicContact CZ-CB 4.4Å; F27-R99 HydrophobicContact CZ-CG 4.2Å
28S94.1Very high95.3Very high35 Ų3527.6 Ų27.625%0.24519%0.186CC..  trans-116.2134.3172.5-177.30000110.6S30 T31S28-S30 PolarHBondContact O-N 2.86Å; S28-S30 PolarHBondContact OG-N 2.85Å; S28-S30 VanDerWaalsContact OG-N 3.12Å; S28-S30 PolarHBondContact OG-OG 2.79Å; S28-T31 WeakPolarHBondContact O-CB 3.24Å; S28-T31 PolarHBondContact O-N 3.47Å; S28-T31 PolarHBondContact O-OG1 3.13Å
29L93.4Very high95.3Very high0 Ų027.7 Ų27.70%019%0.187CC..THydrogen-bonded Turntrans-81.16.5172.2-164.156000112.5F24 M34 V36 I53 W55 K73 T75 V80F24-L29 HydrophobicContact CE1-CD2 4.44Å; F24-L29 HydrophobicContact CE2-CB 4.23Å; F24-L29 HydrophobicContact CZ-CB 3.79Å; F24-L29 HydrophobicContact CZ-CD2 4.22Å; L29-M34 HydrophobicContact CD1-CB 4.14Å; L29-M34 WeakPolarHBondContact CD1-O 3.41Å; L29-V36 HydrophobicContact CD1-CG2 4.1Å; L29-V36 HydrophobicContact CD2-CB 4.49Å; L29-V36 HydrophobicContact CD2-CG2 4.14Å; L29-I53 HydrophobicContact CD2-CG2 4.26Å; L29-W55 VanDerWaalsContact O-CA 3.24Å; L29-W55 WeakPolarHBondContact O-CA 3.46Å; L29-W55 WeakPolarHBondContact O-CB 3.42Å; L29-K73 HydrophobicContact CD2-CB 3.91Å; L29-K73 HydrophobicContact CD2-CD 3.75Å; L29-K73 HydrophobicContact CD2-CG 4.43Å; L29-K73 HydrophobicContact CG-CD 4Å; L29-T75 HydrophobicContact CB-CG2 4.45Å; L29-V80 HydrophobicContact CD2-CG2 3.46Å; L29-V80 VanDerWaalsContact CD2-CG2 3.46Å
30S92.9Very high95.2Very high79 Ų7925.4 Ų25.455%0.55217%0.171SC*.THydrogen-bonded Turntrans-90.8-8.816465.40000113.2S28S28-S30 PolarHBondContact O-N 2.86Å; S28-S30 PolarHBondContact OG-N 2.85Å; S28-S30 VanDerWaalsContact OG-N 3.12Å; S28-S30 PolarHBondContact OG-OG 2.79Å
31T92.6Very high95.2Very high74 Ų7429 Ų2945%0.45419%0.187SC..SBendtrans-74.8129.5178.5-59.90000110.3S28 G33 M34 W55S28-T31 WeakPolarHBondContact O-CB 3.24Å; S28-T31 PolarHBondContact O-N 3.47Å; S28-T31 PolarHBondContact O-OG1 3.13Å; T31-G33 PolarHBondContact O-N 2.96Å; T31-M34 HydrophobicContact CG2-CG 4.02Å; T31-M34 VanDerWaalsContact O-CB 3.26Å; T31-M34 WeakPolarHBondContact O-CB 3.22Å; T31-M34 WeakPolarHBondContact O-CG 3.23Å; T31-M34 PolarHBondContact O-N 2.82Å; T31-W55 VanDerWaalsContact O-CB 3.24Å; T31-W55 WeakPolarHBondContact O-CB 3.45Å
32S91.3Very high95.1Very high78 Ų7827.8 Ų27.855%0.54518%0.18SC..THydrogen-bonded Turntrans-54.6134.7-179.8-171.50000112.6M34 W55S32-M34 VanDerWaalsContact C-N 3.27Å; S32-M34 PolarHBondContact O-N 2.9Å; S32-W55 WeakPolarHBondContact OG-CZ2 3.4Å
33G89Confident95.1Very high1 Ų132.5 Ų32.51%0.0121%0.211CC..THydrogen-bonded Turntrans72.910-175.800000114.7T31 K101 R102 C103T31-G33 PolarHBondContact O-N 2.96Å; G33-K101 CarbonylContact O-C 3.59Å; G33-R102 WeakPolarHBondContact O-CA 3.27Å; G33-R102 PolarHBondContact O-N 2.86Å; G33-C103 PolarHBondContact O-N 2.8Å; G33-C103 PolarHBondContact O-SG 2.94Å
34M92.1Very high95Very high24 Ų2434.5 Ų34.512%0.11824%0.242CC..EExtended strand (participates in β ladder)trans-88.2137.6170.2-68.7-60.110100111.1L29 T31 S32 W55 K101 C103L29-M34 HydrophobicContact CD1-CB 4.14Å; L29-M34 WeakPolarHBondContact CD1-O 3.41Å; T31-M34 HydrophobicContact CG2-CG 4.02Å; T31-M34 VanDerWaalsContact O-CB 3.26Å; T31-M34 WeakPolarHBondContact O-CB 3.22Å; T31-M34 WeakPolarHBondContact O-CG 3.23Å; T31-M34 PolarHBondContact O-N 2.82Å; S32-M34 VanDerWaalsContact C-N 3.27Å; S32-M34 PolarHBondContact O-N 2.9Å; M34-W55 WeakPolarHBondContact O-CB 3.4Å; M34-W55 PolarHBondContact O-N 3.17Å; M34-K101 HydrophobicContact CE-CB 3.8Å; M34-K101 HydrophobicContact CE-CG 3.77Å; M34-K101 HydrophobicContact SD-CG 4.08Å; M34-C103 VanDerWaalsContact C-SG 3.51Å
35C94.1Very high95Very high0 Ų040 Ų400%027%0.266CS..EExtended strand (participates in β ladder)trans-139.5156.7175.7-67.10000111.2R52 I53 D54 I100 C103C35-R52 HydrophobicContact CB-CG 4Å; C35-I53 WeakPolarHBondContact CA-O 3.41Å; C35-D54 WeakPolarHBondContact SG-CA 3.25Å; C35-D54 WeakPolarHBondContact SG-CB 3.43Å; C35-D54 PolarHBondContact SG-OD1 2.78Å; C35-I100 HydrophobicContact CB-CB 4.14Å; C35-I100 PolarHBondContact N-O 2.93Å; C35-I100 PolarHBondContact O-N 3.07Å; C35-C103 HydrophobicContact CB-CB 3.69Å; C35-C103 WeakPolarHBondContact CB-SG 3.49Å; C35-C103 WeakPolarHBondContact SG-CB 3.2Å; C35-C103 CovalentContact SG-SG 1.99Å; C35-C103 PolarHBondContact SG-SG 2.91Å
36V96.6Very high94.9Very high0 Ų041.2 Ų41.20%028%0.279CS..EExtended strand (participates in β ladder)trans-127131.5170.1175.70000108.8F27 L29 R52 I53 V80 C97 A98F27-V36 HydrophobicContact CE2-CG2 3.92Å; F27-V36 HydrophobicContact CZ-CG2 3.82Å; L29-V36 HydrophobicContact CD1-CG2 4.1Å; L29-V36 HydrophobicContact CD2-CB 4.49Å; L29-V36 HydrophobicContact CD2-CG2 4.14Å; V36-R52 WeakPolarHBondContact O-CA 3.44Å; V36-I53 PolarHBondContact N-O 2.79Å; V36-I53 VanDerWaalsContact N-O 3.08Å; V36-I53 PolarHBondContact O-N 2.99Å; V36-V80 HydrophobicContact CB-CB 4.46Å; V36-V80 HydrophobicContact CB-CG2 3.75Å; V36-V80 HydrophobicContact CG1-CB 4.07Å; V36-V80 HydrophobicContact CG1-CG1 4.24Å; V36-V80 HydrophobicContact CG1-CG2 3.87Å; V36-V80 HydrophobicContact CG2-CG2 4.08Å; V36-C97 HydrophobicContact CG1-CB 4.29Å; V36-A98 CarbonylContact C-O 3.47Å; V36-A98 WeakPolarHBondContact CA-O 3.46Å
37S96.4Very high95Very high0 Ų043 Ų430%028%0.275CS..EExtended strand (participates in β ladder)trans-109.9150.1175-70.20000111.6W49 A51 R52 C97 A98 I100S37-W49 PolarHBondContact OG-NE1 3.28Å; S37-A51 CarbonylContact C-O 3.56Å; S37-A51 VanDerWaalsContact CA-O 3.26Å; S37-A51 WeakPolarHBondContact CA-O 3.3Å; S37-R52 WeakPolarHBondContact OG-CB 3.34Å; S37-R52 WeakPolarHBondContact OG-CG 3.35Å; S37-C97 CarbonylContact O-C 3.56Å; S37-C97 VanDerWaalsContact O-CA 3.26Å; S37-C97 WeakPolarHBondContact O-CA 3.43Å; S37-A98 PolarHBondContact N-O 3.39Å; S37-A98 PolarHBondContact O-N 2.88Å; S37-I100 VanDerWaalsContact OG-CD1 3.24Å; S37-I100 WeakPolarHBondContact OG-CD1 3.45Å
38W97.9Very high95Very high0 Ų044.6 Ų44.60%028%0.283CS..EExtended strand (participates in β ladder)trans-102.9135.9163-81.497.1000110.2E6 L20 C22 L50 A51 L82 Y96 C97E6-W38 HydrophobicContact CB-CH2 4.17Å; E6-W38 HydrophobicContact CB-CZ3 4.44Å; E6-W38 HydrophobicContact CG-CH2 3.82Å; E6-W38 HydrophobicContact CG-CZ3 3.84Å; L20-W38 HydrophobicContact CB-CH2 3.57Å; L20-W38 HydrophobicContact CB-CZ2 3.89Å; L20-W38 HydrophobicContact CB-CZ3 4.09Å; L20-W38 HydrophobicContact CD1-CE3 4.4Å; L20-W38 HydrophobicContact CD1-CH2 4.21Å; L20-W38 HydrophobicContact CD1-CZ3 3.86Å; C22-W38 HydrophobicContact CB-CH2 4.05Å; C22-W38 HydrophobicContact CB-CZ2 3.53Å; W38-L50 HydrophobicContact CB-CB 4.35Å; W38-L50 WeakPolarHBondContact O-CB 3.39Å; W38-L50 PolarHBondContact O-N 2.86Å; W38-A51 PolarHBondContact N-O 3.1Å; W38-A51 PolarHBondContact O-N 2.72Å; W38-L82 HydrophobicContact CB-CD1 4.3Å; W38-L82 HydrophobicContact CB-CD2 3.97Å; W38-L82 HydrophobicContact CD2-CB 3.91Å; W38-L82 HydrophobicContact CD2-CD2 4.07Å; W38-L82 HydrophobicContact CE3-CD2 4.35Å; W38-L82 HydrophobicContact CG-CB 3.86Å; W38-L82 HydrophobicContact CG-CD1 4.28Å; W38-L82 HydrophobicContact CG-CD2 3.93Å; W38-L82 HydrophobicContact CG-CG 4.25Å; W38-L82 HydrophobicContact CZ2-CB 4.34Å; W38-Y96 WeakPolarHBondContact CA-O 3.43Å; W38-Y96 VanDerWaalsContact CE3-O 3.29Å; W38-C97 HydrophobicContact CD2-CB 4.33Å; W38-C97 HydrophobicContact CE3-CB 4.39Å; W38-C97 HydrophobicContact CH2-CB 4.48Å; W38-C97 HydrophobicContact CZ2-CB 4.44Å; W38-C97 HydrophobicContact CZ3-CB 4.45Å
39I97.4Very high95.1Very high3 Ų347.2 Ų47.22%0.01529%0.288CS..EExtended strand (participates in β ladder)trans-133.7146.7-178.6-54.592.2000106.6L47 E48 Y95 Y96 A98 M114 W117I39-L47 HydrophobicContact CG2-CB 3.9Å; I39-L47 HydrophobicContact CG2-CD2 3.73Å; I39-L47 HydrophobicContact CG2-CG 4.36Å; I39-E48 CarbonylContact C-O 3.55Å; I39-E48 WeakPolarHBondContact CA-O 3.27Å; I39-E48 WeakPolarHBondContact CG2-O 3.38Å; I39-Y95 CarbonylContact O-C 3.48Å; I39-Y95 WeakPolarHBondContact O-CA 3.3Å; I39-Y96 PolarHBondContact N-O 3.07Å; I39-Y96 PolarHBondContact O-N 3.47Å; I39-A98 HydrophobicContact CD1-CB 3.68Å; I39-M114 HydrophobicContact CD1-CE 3.88Å; I39-M114 HydrophobicContact CD1-SD 3.57Å; I39-M114 VanDerWaalsContact CD1-SD 3.57Å; I39-M114 HydrophobicContact CG1-CE 3.97Å; I39-M114 HydrophobicContact CG1-SD 4Å; I39-W117 HydrophobicContact CB-CH2 4.17Å; I39-W117 HydrophobicContact CB-CZ3 3.93Å; I39-W117 HydrophobicContact CD1-CE3 4.5Å; I39-W117 HydrophobicContact CD1-CH2 3.83Å; I39-W117 HydrophobicContact CD1-CZ3 3.76Å; I39-W117 HydrophobicContact CG1-CH2 3.85Å; I39-W117 HydrophobicContact CG1-CZ3 3.98Å; I39-W117 HydrophobicContact CG2-CH2 4.12Å; I39-W117 HydrophobicContact CG2-CZ3 4.11Å
40R97.2Very high95.2Very high16 Ų1647.2 Ų47.26%0.0629%0.288CS..EExtended strand (participates in β ladder)trans-124.4155.4169.470.2175.6-175.8-178.46.7111.6E48 L50 D91 A93 T94 Y95R40-E48 HydrophobicContact CG-CB 4Å; R40-E48 IonicContact CZ-OE2 3.07Å; R40-E48 VanDerWaalsContact CZ-OE2 3.27Å; R40-E48 PolarHBondContact N-O 2.95Å; R40-E48 IonicContact NE-OE2 3.37Å; R40-E48 PolarHBondContact NE-OE2 3.31Å; R40-E48 IonicContact NH2-OE2 2.7Å; R40-E48 PolarHBondContact NH2-OE2 3.01Å; R40-E48 PolarHBondContact O-N 3.06Å; R40-L50 HydrophobicContact CB-CD1 4Å; R40-L50 HydrophobicContact CB-CG 4.4Å; R40-L50 HydrophobicContact CG-CD1 4.07Å; R40-L50 HydrophobicContact CG-CD2 3.88Å; R40-L50 HydrophobicContact CG-CG 4.09Å; R40-D91 IonicContact CZ-OD1 2.72Å; R40-D91 IonicContact NH1-OD1 2.77Å; R40-D91 PolarHBondContact NH1-OD1 2.97Å; R40-D91 IonicContact NH2-OD1 3.5Å; R40-A93 HydrophobicContact CB-CB 3.89Å; R40-A93 HydrophobicContact CG-CB 4.34Å; R40-T94 CarbonylContact C-O 3.56Å; R40-T94 VanDerWaalsContact CA-O 3.27Å; R40-T94 WeakPolarHBondContact CA-O 3.48Å; R40-Y95 HydrophobicContact CB-CD1 3.8Å; R40-Y95 HydrophobicContact CB-CE1 3.91Å; R40-Y95 HydrophobicContact CB-CG 4.18Å
41Q97.9Very high95.4Very high74 Ų7443.5 Ų43.535%0.34626%0.261SS..EExtended strand (participates in β ladder)trans-127.5103.3171.5-167.9175.319.800109.5K45 L47 A93 T94 Y96Q41-K45 WeakPolarHBondContact CG-O 3.27Å; Q41-K45 PolarHBondContact NE2-O 2.81Å; Q41-L47 HydrophobicContact CB-CD2 3.82Å; Q41-L47 HydrophobicContact CG-CD2 4.3Å; Q41-A93 WeakPolarHBondContact O-CA 3.41Å; Q41-A93 WeakPolarHBondContact O-CB 3.43Å; Q41-T94 PolarHBondContact N-O 2.9Å; Q41-T94 PolarHBondContact O-N 2.7Å; Q41-Y96 HydrophobicContact CB-CE2 3.92Å
42P97.3Very high95.5Very high5 Ų542.3 Ų42.33%0.03225%0.248CC..  trans-64.5150.7169.4-18.331000110.9G44 K45 A93P42-G44 PolarHBondContact O-N 3Å; P42-K45 HydrophobicContact CB-CB 4.04Å; P42-K45 HydrophobicContact CB-CD 3.92Å; P42-K45 HydrophobicContact CB-CG 4.12Å; P42-K45 HydrophobicContact CG-CB 4.27Å; P42-K45 HydrophobicContact CG-CD 4.19Å; P42-K45 PolarHBondContact O-N 3.36Å; P42-A93 HydrophobicContact CG-CB 4.42Å
43P96.7Very high95.7Very high99 Ų9938.6 Ų38.664%0.64322%0.222SC*.THydrogen-bonded Turntrans-53.7126.4177.8-26.134.1000112.1K45 T92P43-K45 PolarHBondContact O-N 2.75Å; P43-T92 VanDerWaalsContact CD-O 3.25Å; P43-T92 WeakPolarHBondContact CD-O 3.34Å
44G96.8Very high96Very high94 Ų9438.7 Ų38.797%0.96922%0.223SC*.THydrogen-bonded Turntrans71.110.1179.700000115.4P42P42-G44 PolarHBondContact O-N 3Å
45K96.2Very high96.1Very high122 Ų12241.2 Ų41.253%0.5323%0.231SC..SBendtrans-116.3166.4179-59.5-166.9-173.7174.40112.5Q41 P42 P43Q41-K45 WeakPolarHBondContact CG-O 3.27Å; Q41-K45 PolarHBondContact NE2-O 2.81Å; P42-K45 HydrophobicContact CB-CB 4.04Å; P42-K45 HydrophobicContact CB-CD 3.92Å; P42-K45 HydrophobicContact CB-CG 4.12Å; P42-K45 HydrophobicContact CG-CB 4.27Å; P42-K45 HydrophobicContact CG-CD 4.19Å; P42-K45 PolarHBondContact O-N 3.36Å; P43-K45 PolarHBondContact O-N 2.75Å
46A95.3Very high96Very high78 Ų7844 Ų4465%0.64525%0.246SC*.  trans-69.4167.1172.400000111.6
47L95.6Very high95.9Very high92 Ų9247.6 Ų47.648%0.48227%0.265SS..  trans-67.4134.5173.4-71.3163.7000110.8I39 Q41 Y96 W117I39-L47 HydrophobicContact CG2-CB 3.9Å; I39-L47 HydrophobicContact CG2-CD2 3.73Å; I39-L47 HydrophobicContact CG2-CG 4.36Å; Q41-L47 HydrophobicContact CB-CD2 3.82Å; Q41-L47 HydrophobicContact CG-CD2 4.3Å; L47-Y96 HydrophobicContact CD2-CD2 4.23Å; L47-Y96 HydrophobicContact CD2-CE2 4.22Å; L47-W117 HydrophobicContact CD1-CH2 4.18Å; L47-W117 HydrophobicContact CD2-CZ3 4.48Å
48E95.1Very high95.8Very high63 Ų6351.3 Ų51.329%0.29429%0.285SS..EExtended strand (participates in β ladder)trans-116.1116176.5-65.5179.2-176.600109.1I39 R40I39-E48 CarbonylContact C-O 3.55Å; I39-E48 WeakPolarHBondContact CA-O 3.27Å; I39-E48 WeakPolarHBondContact CG2-O 3.38Å; R40-E48 HydrophobicContact CG-CB 4Å; R40-E48 IonicContact CZ-OE2 3.07Å; R40-E48 VanDerWaalsContact CZ-OE2 3.27Å; R40-E48 PolarHBondContact N-O 2.95Å; R40-E48 IonicContact NE-OE2 3.37Å; R40-E48 PolarHBondContact NE-OE2 3.31Å; R40-E48 IonicContact NH2-OE2 2.7Å; R40-E48 PolarHBondContact NH2-OE2 3.01Å; R40-E48 PolarHBondContact O-N 3.06Å
49W95.1Very high95.7Very high90 Ų9055.5 Ų55.534%0.34130%0.303SS..EExtended strand (participates in β ladder)trans-69.8134.1172.8177.482.9000110.1S37 A51 R52 S62S37-W49 PolarHBondContact OG-NE1 3.28Å; W49-A51 VanDerWaalsContact CZ2-C 3.49Å; W49-R52 HydrophobicContact CZ2-CB 3.6Å; W49-S62 WeakPolarHBondContact O-CB 3.39Å
50L96.2Very high95.5Very high0 Ų060.1 Ų60.10%032%0.321CS..EExtended strand (participates in β ladder)trans-105.9-56.5-175.2-64.2-177.5000112.6W38 R40 S62 L65 L69 L82 Y95W38-L50 HydrophobicContact CB-CB 4.35Å; W38-L50 WeakPolarHBondContact O-CB 3.39Å; W38-L50 PolarHBondContact O-N 2.86Å; R40-L50 HydrophobicContact CB-CD1 4Å; R40-L50 HydrophobicContact CB-CG 4.4Å; R40-L50 HydrophobicContact CG-CD1 4.07Å; R40-L50 HydrophobicContact CG-CD2 3.88Å; R40-L50 HydrophobicContact CG-CG 4.09Å; L50-S62 WeakPolarHBondContact O-CB 3.32Å; L50-S62 PolarHBondContact O-N 2.91Å; L50-S62 PolarHBondContact O-OG 2.72Å; L50-S62 VanDerWaalsContact O-OG 3.1Å; L50-L65 HydrophobicContact CD2-CD1 3.45Å; L50-L65 VanDerWaalsContact CD2-CD1 3.45Å; L50-L69 HydrophobicContact CB-CD1 4.09Å; L50-L69 HydrophobicContact CD2-CD1 4.47Å; L50-L69 VanDerWaalsContact O-CD1 3.27Å; L50-L69 WeakPolarHBondContact O-CD1 3.36Å; L50-L82 HydrophobicContact CD1-CD2 3.82Å; L50-Y95 HydrophobicContact CD1-CD1 3.78Å; L50-Y95 HydrophobicContact CD1-CE1 3.66Å
51A96.4Very high95.4Very high0 Ų062.1 Ų62.10%033%0.329CS..EExtended strand (participates in β ladder)trans-158.8158.4-175.300000111.1S37 W38 W49 Y60 Y61 I71 L82S37-A51 CarbonylContact C-O 3.56Å; S37-A51 VanDerWaalsContact CA-O 3.26Å; S37-A51 WeakPolarHBondContact CA-O 3.3Å; W38-A51 PolarHBondContact N-O 3.1Å; W38-A51 PolarHBondContact O-N 2.72Å; W49-A51 VanDerWaalsContact CZ2-C 3.49Å; A51-Y60 CarbonylContact C-O 3.6Å; A51-Y60 WeakPolarHBondContact CA-O 3.11Å; A51-Y60 WeakPolarHBondContact CB-O 3.27Å; A51-Y61 HydrophobicContact CB-CD1 3.84Å; A51-Y61 HydrophobicContact CB-CE1 4.24Å; A51-I71 HydrophobicContact CB-CB 4.11Å; A51-I71 HydrophobicContact CB-CD1 4Å; A51-I71 HydrophobicContact CB-CG2 4.21Å; A51-L82 HydrophobicContact CB-CD1 4.23Å
52R94.9Very high95.2Very high49 Ų4959 Ų5919%0.18532%0.316CS..EExtended strand (participates in β ladder)trans-135.4143.7173.3-175.1-176.481.4-174.510.2109.4C35 V36 S37 W49 D54 K59 Y60 I100C35-R52 HydrophobicContact CB-CG 4Å; V36-R52 WeakPolarHBondContact O-CA 3.44Å; S37-R52 WeakPolarHBondContact OG-CB 3.34Å; S37-R52 WeakPolarHBondContact OG-CG 3.35Å; W49-R52 HydrophobicContact CZ2-CB 3.6Å; R52-D54 WeakPolarHBondContact CD-OD1 3.24Å; R52-D54 WeakPolarHBondContact CG-OD1 3.39Å; R52-D54 IonicContact CZ-OD1 3.86Å; R52-D54 IonicContact CZ-OD2 2.83Å; R52-D54 IonicContact NE-OD1 2.86Å; R52-D54 PolarHBondContact NE-OD1 3.24Å; R52-D54 IonicContact NE-OD2 3.73Å; R52-D54 PolarHBondContact NE-OD2 2.77Å; R52-D54 IonicContact NH2-OD1 3.26Å; R52-D54 IonicContact NH2-OD2 3.91Å; R52-D54 PolarHBondContact NH2-OD2 2.84Å; R52-K59 WeakPolarHBondContact O-CA 3.13Å; R52-Y60 PolarHBondContact N-O 3.41Å; R52-Y60 PolarHBondContact O-N 2.82Å; R52-I100 HydrophobicContact CG-CD1 4.49Å
53I96Very high94.7Very high0 Ų065.4 Ų65.40%036%0.355CS..EExtended strand (participates in β ladder)trans-125.2135.5168.1-168.1164.6000110L29 C35 V36 D58 K59 I71 K73 V80L29-I53 HydrophobicContact CD2-CG2 4.26Å; C35-I53 WeakPolarHBondContact CA-O 3.41Å; V36-I53 PolarHBondContact N-O 2.79Å; V36-I53 VanDerWaalsContact N-O 3.08Å; V36-I53 PolarHBondContact O-N 2.99Å; I53-D58 WeakPolarHBondContact CA-O 3.43Å; I53-K59 HydrophobicContact CD1-CD 4.46Å; I53-K59 HydrophobicContact CD1-CG 4.07Å; I53-K59 HydrophobicContact CG1-CG 4.07Å; I53-I71 HydrophobicContact CB-CD1 3.91Å; I53-I71 HydrophobicContact CB-CG1 4.09Å; I53-I71 HydrophobicContact CB-CG2 4.18Å; I53-I71 HydrophobicContact CG2-CD1 3.82Å; I53-I71 HydrophobicContact CG2-CG1 4.07Å; I53-K73 HydrophobicContact CD1-CB 3.94Å; I53-K73 HydrophobicContact CD1-CD 4.12Å; I53-K73 HydrophobicContact CD1-CG 3.87Å; I53-K73 HydrophobicContact CG1-CD 4.27Å; I53-K73 HydrophobicContact CG2-CB 4.37Å; I53-V80 HydrophobicContact CG2-CG1 3.73Å; I53-V80 HydrophobicContact CG2-CG2 3.95Å
54D94.6Very high94.2Very high3 Ų365.3 Ų65.32%0.01636%0.356CS..EExtended strand (participates in β ladder)trans-102.6164.7-171.6-61.214.2000110.4C35 R52 D56 D57 D58 Y60 K73C35-D54 WeakPolarHBondContact SG-CA 3.25Å; C35-D54 WeakPolarHBondContact SG-CB 3.43Å; C35-D54 PolarHBondContact SG-OD1 2.78Å; R52-D54 WeakPolarHBondContact CD-OD1 3.24Å; R52-D54 WeakPolarHBondContact CG-OD1 3.39Å; R52-D54 IonicContact CZ-OD1 3.86Å; R52-D54 IonicContact CZ-OD2 2.83Å; R52-D54 IonicContact NE-OD1 2.86Å; R52-D54 PolarHBondContact NE-OD1 3.24Å; R52-D54 IonicContact NE-OD2 3.73Å; R52-D54 PolarHBondContact NE-OD2 2.77Å; R52-D54 IonicContact NH2-OD1 3.26Å; R52-D54 IonicContact NH2-OD2 3.91Å; R52-D54 PolarHBondContact NH2-OD2 2.84Å; D54-D56 VanDerWaalsContact CB-OD1 3.27Å; D54-D56 WeakPolarHBondContact CB-OD1 3.42Å; D54-D56 PolarHBondContact O-N 2.97Å; D54-D57 PolarHBondContact O-N 2.87Å; D54-D58 HydrophobicContact CB-CB 4.13Å; D54-D58 PolarHBondContact N-O 2.87Å; D54-Y60 VanDerWaalsContact OD2-CE2 3.3Å; D54-Y60 WeakPolarHBondContact OD2-CE2 3.19Å; D54-K73 PolarHBondContact O-NZ 2.85Å
55W94Very high93.7Very high78 Ų7861.4 Ų61.430%0.29531%0.313SS..THydrogen-bonded Turntrans-60.2-27.4-177.566.7-80000113.4L29 T31 S32 M34 K73 N104L29-W55 VanDerWaalsContact O-CA 3.24Å; L29-W55 WeakPolarHBondContact O-CA 3.46Å; L29-W55 WeakPolarHBondContact O-CB 3.42Å; T31-W55 VanDerWaalsContact O-CB 3.24Å; T31-W55 WeakPolarHBondContact O-CB 3.45Å; S32-W55 WeakPolarHBondContact OG-CZ2 3.4Å; M34-W55 WeakPolarHBondContact O-CB 3.4Å; M34-W55 PolarHBondContact O-N 3.17Å; W55-K73 PolarHBondContact O-NZ 2.92Å; W55-N104 VanDerWaalsContact NE1-CG 3.3Å; W55-N104 PolarHBondContact NE1-ND2 3.42Å; W55-N104 PolarHBondContact NE1-OD1 3.01Å; W55-N104 VanDerWaalsContact NE1-OD1 3.14Å
56D93.4Very high93.3Very high58 Ų5861.9 Ų61.931%0.3132%0.315SS..THydrogen-bonded Turntrans-92.810177.952.115.2000113.6D54 D58 N104D54-D56 VanDerWaalsContact CB-OD1 3.27Å; D54-D56 WeakPolarHBondContact CB-OD1 3.42Å; D54-D56 PolarHBondContact O-N 2.97Å; D56-D58 VanDerWaalsContact C-N 3.29Å; D56-D58 PolarHBondContact O-N 2.88Å; D56-D58 PolarHBondContact OD1-N 3.41Å; D56-N104 PolarHBondContact OD2-ND2 2.96Å
57D94.3Very high93.2Very high76 Ų7664.7 Ų64.741%0.40633%0.325SS..  trans74.48.1-179.8-78.4-71000116.2D54 K59 K73D54-D57 PolarHBondContact O-N 2.87Å; D57-K59 WeakPolarHBondContact O-CG 3.43Å; D57-K59 PolarHBondContact O-NZ 2.92Å; D57-K73 VanDerWaalsContact N-NZ 3.18Å; D57-K73 WeakPolarHBondContact OD1-CE 3.42Å; D57-K73 IonicContact OD1-NZ 3.92Å; D57-K73 PolarHBondContact OD1-NZ 3.38Å; D57-K73 WeakPolarHBondContact OD2-CE 3.48Å; D57-K73 IonicContact OD2-NZ 2.72Å; D57-K73 PolarHBondContact OD2-NZ 3.23Å
58D94.1Very high93.2Very high78 Ų7862.3 Ų62.342%0.41731%0.309SS..  trans-61.8138.9167.9-82.1-4.6000110.9I53 D54 D56 Y60I53-D58 WeakPolarHBondContact CA-O 3.43Å; D54-D58 HydrophobicContact CB-CB 4.13Å; D54-D58 PolarHBondContact N-O 2.87Å; D56-D58 VanDerWaalsContact C-N 3.29Å; D56-D58 PolarHBondContact O-N 2.88Å; D56-D58 PolarHBondContact OD1-N 3.41Å; D58-Y60 HydrophobicContact CB-CE2 3.72Å; D58-Y60 PolarHBondContact OD2-OH 2.94Å
59K95Very high93.3Very high88 Ų8859.7 Ų59.738%0.38330%0.297SS..EExtended strand (participates in β ladder)trans-126.2128.6-174.7-63.2172.3-171.667.10109.9R52 I53 D57 Y61 I71R52-K59 WeakPolarHBondContact O-CA 3.13Å; I53-K59 HydrophobicContact CD1-CD 4.46Å; I53-K59 HydrophobicContact CD1-CG 4.07Å; I53-K59 HydrophobicContact CG1-CG 4.07Å; D57-K59 WeakPolarHBondContact O-CG 3.43Å; D57-K59 PolarHBondContact O-NZ 2.92Å; K59-Y61 HydrophobicContact CB-CE2 3.84Å; K59-I71 HydrophobicContact CB-CG2 4.05Å; K59-I71 HydrophobicContact CD-CG2 4.16Å; K59-I71 WeakPolarHBondContact CD-O 3.27Å; K59-I71 VanDerWaalsContact CE-O 3.22Å; K59-I71 WeakPolarHBondContact CE-O 3.29Å; K59-I71 HydrophobicContact CG-CG2 3.9Å
60Y93.6Very high93.4Very high99 Ų9959 Ų5939%0.38830%0.303SS..EExtended strand (participates in β ladder)trans-121142.6178-58.6-94.5000109A51 R52 D54 D58A51-Y60 CarbonylContact C-O 3.6Å; A51-Y60 WeakPolarHBondContact CA-O 3.11Å; A51-Y60 WeakPolarHBondContact CB-O 3.27Å; R52-Y60 PolarHBondContact N-O 3.41Å; R52-Y60 PolarHBondContact O-N 2.82Å; D54-Y60 VanDerWaalsContact OD2-CE2 3.3Å; D54-Y60 WeakPolarHBondContact OD2-CE2 3.19Å; D58-Y60 HydrophobicContact CB-CE2 3.72Å; D58-Y60 PolarHBondContact OD2-OH 2.94Å
61Y94.8Very high93.5Very high58 Ų5859 Ų5923%0.22730%0.303CS..EExtended strand (participates in β ladder)trans-133.4146.5-176.3-59.4-83.7000110.5A51 K59 K66 L69 I71A51-Y61 HydrophobicContact CB-CD1 3.84Å; A51-Y61 HydrophobicContact CB-CE1 4.24Å; K59-Y61 HydrophobicContact CB-CE2 3.84Å; Y61-K66 HydrophobicContact CG-CG 4.49Å; Y61-L69 HydrophobicContact CD1-CB 3.76Å; Y61-L69 HydrophobicContact CE1-CB 4.17Å; Y61-L69 WeakPolarHBondContact CE1-O 3.24Å; Y61-I71 HydrophobicContact CE1-CB 4.32Å; Y61-I71 HydrophobicContact CE1-CG2 3.83Å; Y61-I71 PolarHBondContact OH-N 2.91Å
62S93Very high93.6Very high10 Ų1061.5 Ų61.57%0.0732%0.32CS..  trans-61.7135.417059.50000110.3W49 L50 S64 L65 K66W49-S62 WeakPolarHBondContact O-CB 3.39Å; L50-S62 WeakPolarHBondContact O-CB 3.32Å; L50-S62 PolarHBondContact O-N 2.91Å; L50-S62 PolarHBondContact O-OG 2.72Å; L50-S62 VanDerWaalsContact O-OG 3.1Å; S62-S64 VanDerWaalsContact C-N 3.27Å; S62-S64 PolarHBondContact O-N 3.22Å; S62-L65 PolarHBondContact O-N 2.77Å; S62-K66 WeakPolarHBondContact O-CA 3.3Å; S62-K66 WeakPolarHBondContact O-CB 3.33Å; S62-K66 PolarHBondContact O-N 3.29Å
63T88.1Confident93.7Very high139 Ų13960.8 Ų60.885%0.85332%0.319SS*.THydrogen-bonded Turntrans-62.7-36-175.947.70000112.3L65T63-L65 VanDerWaalsContact C-N 3.32Å; T63-L65 PolarHBondContact O-N 3.5Å
64S85.7Confident93.7Very high96 Ų9662.9 Ų62.967%0.67133%0.33SS*.THydrogen-bonded Turntrans-66.8-27.9-179.251.90000114.1S62S62-S64 VanDerWaalsContact C-N 3.27Å; S62-S64 PolarHBondContact O-N 3.22Å
65L87.3Confident93.6Very high12 Ų1265.9 Ų65.96%0.06335%0.348CS..THydrogen-bonded Turntrans-1244.4-172.1-62.8171.6000113.4L50 S62 T63 T67 R68 L69 M84L50-L65 HydrophobicContact CD2-CD1 3.45Å; L50-L65 VanDerWaalsContact CD2-CD1 3.45Å; S62-L65 PolarHBondContact O-N 2.77Å; T63-L65 VanDerWaalsContact C-N 3.32Å; T63-L65 PolarHBondContact O-N 3.5Å; L65-T67 PolarHBondContact O-N 2.85Å; L65-R68 PolarHBondContact O-N 2.86Å; L65-L69 HydrophobicContact CB-CD1 3.56Å; L65-L69 HydrophobicContact CB-CG 3.9Å; L65-L69 WeakPolarHBondContact O-CG 3.48Å; L65-L69 PolarHBondContact O-N 2.79Å; L65-M84 HydrophobicContact CD1-CE 4.17Å; L65-M84 HydrophobicContact CD2-CE 4.04Å
66K86.9Confident93.6Very high133 Ų13366.8 Ų66.858%0.57837%0.366SS*.THydrogen-bonded Turntrans-49.5-36.9-172.4-175.7171.8-179.5-178.70114.3Y61 S62 R68Y61-K66 HydrophobicContact CG-CG 4.49Å; S62-K66 WeakPolarHBondContact O-CA 3.3Å; S62-K66 WeakPolarHBondContact O-CB 3.33Å; S62-K66 PolarHBondContact O-N 3.29Å; K66-R68 VanDerWaalsContact C-N 3.28Å; K66-R68 PolarHBondContact O-N 2.83Å
67T93.2Very high93.8Very high137 Ų13769.8 Ų69.884%0.8438%0.377SS*.THydrogen-bonded Turntrans-74.6-16.5-177.255.80000113.8L65L65-T67 PolarHBondContact O-N 2.85Å
68R95.7Very high93.9Very high42 Ų4269 Ų6916%0.15837%0.373CS..THydrogen-bonded Turntrans-106.9-14.3-177.9-58.2-165.4-63.4142.7-3.6113.3L65 K66 M84 T85 N86 D91L65-R68 PolarHBondContact O-N 2.86Å; K66-R68 VanDerWaalsContact C-N 3.28Å; K66-R68 PolarHBondContact O-N 2.83Å; R68-M84 VanDerWaalsContact CZ-CE 3.46Å; R68-M84 CarbonylContact O-C 3.56Å; R68-M84 VanDerWaalsContact O-CA 3.29Å; R68-M84 WeakPolarHBondContact O-CA 3.36Å; R68-T85 WeakPolarHBondContact CD-O 3.21Å; R68-T85 PolarHBondContact O-N 2.03Å; R68-T85 PolarHBondContact O-OG1 3.41Å; R68-N86 PolarHBondContact NH1-O 3.23Å; R68-D91 IonicContact CZ-OD1 3.48Å; R68-D91 IonicContact CZ-OD2 2.84Å; R68-D91 IonicContact NH1-OD1 2.75Å; R68-D91 IonicContact NH1-OD2 3.51Å; R68-D91 PolarHBondContact NH1-OD2 2.83Å; R68-D91 IonicContact NH2-OD1 3.51Å; R68-D91 PolarHBondContact NH2-OD1 2.81Å; R68-D91 IonicContact NH2-OD2 3.27Å; R68-D91 PolarHBondContact NH2-OD2 3.47Å; R68-D91 VanDerWaalsContact NH2-OD2 3.07Å
69L96.8Very high94.1Very high7 Ų767.7 Ų67.74%0.03736%0.364CS..EExtended strand (participates in β ladder)trans-99.8135.8-172.5-64174.7000112.2L50 Y61 L65 L82 T83 M84L50-L69 HydrophobicContact CB-CD1 4.09Å; L50-L69 HydrophobicContact CD2-CD1 4.47Å; L50-L69 VanDerWaalsContact O-CD1 3.27Å; L50-L69 WeakPolarHBondContact O-CD1 3.36Å; Y61-L69 HydrophobicContact CD1-CB 3.76Å; Y61-L69 HydrophobicContact CE1-CB 4.17Å; Y61-L69 WeakPolarHBondContact CE1-O 3.24Å; L65-L69 HydrophobicContact CB-CD1 3.56Å; L65-L69 HydrophobicContact CB-CG 3.9Å; L65-L69 WeakPolarHBondContact O-CG 3.48Å; L65-L69 PolarHBondContact O-N 2.79Å; L69-L82 HydrophobicContact CD2-CD1 4.22Å; L69-T83 WeakPolarHBondContact CA-O 3.49Å; L69-M84 HydrophobicContact CD2-CB 4Å; L69-M84 HydrophobicContact CD2-CE 4.48Å; L69-M84 HydrophobicContact CD2-CG 3.72Å; L69-M84 HydrophobicContact CD2-SD 3.77Å
70T97.9Very high94.2Very high76 Ų7663.5 Ų63.547%0.46635%0.346SS..EExtended strand (participates in β ladder)trans-130.6131.2167.2-58.40000108.4T83T70-T83 PolarHBondContact N-O 2.77Å; T70-T83 PolarHBondContact O-N 2.89Å
71I98.2Very high94.5Very high1 Ų160 Ų601%0.00534%0.335CS..EExtended strand (participates in β ladder)trans-119138.8173.6-166.9170.5000110.2A51 I53 K59 Y61 V80 V81A51-I71 HydrophobicContact CB-CB 4.11Å; A51-I71 HydrophobicContact CB-CD1 4Å; A51-I71 HydrophobicContact CB-CG2 4.21Å; I53-I71 HydrophobicContact CB-CD1 3.91Å; I53-I71 HydrophobicContact CB-CG1 4.09Å; I53-I71 HydrophobicContact CB-CG2 4.18Å; I53-I71 HydrophobicContact CG2-CD1 3.82Å; I53-I71 HydrophobicContact CG2-CG1 4.07Å; K59-I71 HydrophobicContact CB-CG2 4.05Å; K59-I71 HydrophobicContact CD-CG2 4.16Å; K59-I71 WeakPolarHBondContact CD-O 3.27Å; K59-I71 VanDerWaalsContact CE-O 3.22Å; K59-I71 WeakPolarHBondContact CE-O 3.29Å; K59-I71 HydrophobicContact CG-CG2 3.9Å; Y61-I71 HydrophobicContact CE1-CB 4.32Å; Y61-I71 HydrophobicContact CE1-CG2 3.83Å; Y61-I71 PolarHBondContact OH-N 2.91Å; I71-V80 HydrophobicContact CD1-CG1 3.81Å; I71-V80 HydrophobicContact CG1-CG1 3.8Å; I71-V81 WeakPolarHBondContact CA-O 3.42Å
72S97.9Very high94.6Very high51 Ų5157.3 Ų57.336%0.35732%0.324SS..EExtended strand (participates in β ladder)trans-140.4161.6175.663.40000110.9V80 V81S72-V80 CarbonylContact O-C 3.56Å; S72-V80 WeakPolarHBondContact O-CA 3.26Å; S72-V81 PolarHBondContact N-O 2.71Å; S72-V81 PolarHBondContact O-N 2.78Å
73K96.6Very high94.9Very high35 Ų3558.5 Ų58.515%0.15233%0.331CS..EExtended strand (participates in β ladder)trans-126.9148.2174.171.5-175.6-169.4-150.40110.7L29 I53 D54 W55 D57 T75 Q79 V80L29-K73 HydrophobicContact CD2-CB 3.91Å; L29-K73 HydrophobicContact CD2-CD 3.75Å; L29-K73 HydrophobicContact CD2-CG 4.43Å; L29-K73 HydrophobicContact CG-CD 4Å; I53-K73 HydrophobicContact CD1-CB 3.94Å; I53-K73 HydrophobicContact CD1-CD 4.12Å; I53-K73 HydrophobicContact CD1-CG 3.87Å; I53-K73 HydrophobicContact CG1-CD 4.27Å; I53-K73 HydrophobicContact CG2-CB 4.37Å; D54-K73 PolarHBondContact O-NZ 2.85Å; W55-K73 PolarHBondContact O-NZ 2.92Å; D57-K73 VanDerWaalsContact N-NZ 3.18Å; D57-K73 WeakPolarHBondContact OD1-CE 3.42Å; D57-K73 IonicContact OD1-NZ 3.92Å; D57-K73 PolarHBondContact OD1-NZ 3.38Å; D57-K73 WeakPolarHBondContact OD2-CE 3.48Å; D57-K73 IonicContact OD2-NZ 2.72Å; D57-K73 PolarHBondContact OD2-NZ 3.23Å; K73-T75 HydrophobicContact CD-CG2 4.21Å; K73-T75 HydrophobicContact CG-CG2 4.46Å; K73-Q79 CarbonylContact C-O 3.53Å; K73-Q79 VanDerWaalsContact CA-O 3.32Å; K73-Q79 WeakPolarHBondContact CA-O 3.26Å; K73-V80 HydrophobicContact CB-CG2 4.19Å
74D95.8Very high95.3Very high44 Ų4452 Ų5224%0.23529%0.291CS..EExtended strand (participates in β ladder)trans-125.698.5167.9-177.1-15.7000107.4S76 K77 N78 Q79D74-S76 VanDerWaalsContact C-N 3.25Å; D74-S76 PolarHBondContact O-N 2.75Å; D74-S76 WeakPolarHBondContact OD1-CB 3.17Å; D74-S76 PolarHBondContact OD1-N 3.2Å; D74-S76 PolarHBondContact OD1-OG 2.83Å; D74-K77 HydrophobicContact CB-CB 4.43Å; D74-K77 PolarHBondContact O-N 2.67Å; D74-K77 PolarHBondContact OD1-N 2.86Å; D74-K77 WeakPolarHBondContact OD2-CD 3.37Å; D74-K77 WeakPolarHBondContact OD2-CG 3.34Å; D74-K77 IonicContact OD2-NZ 2.75Å; D74-K77 PolarHBondContact OD2-NZ 3.1Å; D74-N78 PolarHBondContact O-N 3.43Å; D74-Q79 HydrophobicContact CB-CB 4.46Å; D74-Q79 PolarHBondContact N-O 3.42Å; D74-Q79 PolarHBondContact O-N 3.02Å
75T94.3Very high95.9Very high65 Ų6549.4 Ų49.440%0.39927%0.272SS..THydrogen-bonded Turntrans-70.7-23-178.551.50000112.2L29 K73 K77 N78L29-T75 HydrophobicContact CB-CG2 4.45Å; K73-T75 HydrophobicContact CD-CG2 4.21Å; K73-T75 HydrophobicContact CG-CG2 4.46Å; T75-K77 VanDerWaalsContact C-N 3.27Å; T75-K77 PolarHBondContact O-N 3.17Å; T75-N78 PolarHBondContact O-N 2.88Å
76S94Very high96.3Very high97 Ų9753.8 Ų53.868%0.67830%0.295SS*.THydrogen-bonded Turntrans-69.2-29.6175.577.40000112D74D74-S76 VanDerWaalsContact C-N 3.25Å; D74-S76 PolarHBondContact O-N 2.75Å; D74-S76 WeakPolarHBondContact OD1-CB 3.17Å; D74-S76 PolarHBondContact OD1-N 3.2Å; D74-S76 PolarHBondContact OD1-OG 2.83Å
77K95.9Very high96.8Very high121 Ų12147.6 Ų47.653%0.52627%0.268SS..THydrogen-bonded Turntrans-103.3-1.6178.1-59.7-168.5-169.2102.90114D74 T75 Q79D74-K77 HydrophobicContact CB-CB 4.43Å; D74-K77 PolarHBondContact O-N 2.67Å; D74-K77 PolarHBondContact OD1-N 2.86Å; D74-K77 WeakPolarHBondContact OD2-CD 3.37Å; D74-K77 WeakPolarHBondContact OD2-CG 3.34Å; D74-K77 IonicContact OD2-NZ 2.75Å; D74-K77 PolarHBondContact OD2-NZ 3.1Å; T75-K77 VanDerWaalsContact C-N 3.27Å; T75-K77 PolarHBondContact O-N 3.17Å; K77-Q79 HydrophobicContact CB-CB 4.37Å; K77-Q79 HydrophobicContact CB-CG 4.03Å
78N96.8Very high97Very high60 Ų6044.4 Ų44.432%0.32125%0.246SC..THydrogen-bonded Turntrans5252.7-170.8-62.2-54.9000112T23 F24 D74 T75T23-N78 WeakPolarHBondContact CA-O 3.35Å; F24-N78 WeakPolarHBondContact CD1-O 3.46Å; F24-N78 HydrophobicContact CD2-CB 3.78Å; F24-N78 VanDerWaalsContact CE1-O 3.27Å; F24-N78 WeakPolarHBondContact CE1-O 3.25Å; F24-N78 HydrophobicContact CE2-CB 3.58Å; F24-N78 HydrophobicContact CG-CB 4.4Å; F24-N78 WeakPolarHBondContact CG-O 3.48Å; F24-N78 HydrophobicContact CZ-CB 4.04Å; F24-N78 PolarHBondContact N-O 2.98Å; F24-N78 VanDerWaalsContact O-CB 3.32Å; F24-N78 WeakPolarHBondContact O-CB 3.02Å; D74-N78 PolarHBondContact O-N 3.43Å; T75-N78 PolarHBondContact O-N 2.88Å
79Q98.1Very high97Very high50 Ų5045.7 Ų45.723%0.23426%0.26CS..EExtended strand (participates in β ladder)trans-126.1144.3-176.2-75.1177.2-12.100112.7T21 C22 T23 K73 D74 K77T21-Q79 HydrophobicContact CG2-CB 4.22Å; T21-Q79 HydrophobicContact CG2-CG 3.89Å; C22-Q79 CarbonylContact O-C 3.58Å; C22-Q79 VanDerWaalsContact O-CA 3.26Å; C22-Q79 WeakPolarHBondContact O-CA 2.97Å; T23-Q79 HydrophobicContact CG2-CG 4.29Å; T23-Q79 PolarHBondContact OG1-NE2 3.41Å; K73-Q79 CarbonylContact C-O 3.53Å; K73-Q79 VanDerWaalsContact CA-O 3.32Å; K73-Q79 WeakPolarHBondContact CA-O 3.26Å; D74-Q79 HydrophobicContact CB-CB 4.46Å; D74-Q79 PolarHBondContact N-O 3.42Å; D74-Q79 PolarHBondContact O-N 3.02Å; K77-Q79 HydrophobicContact CB-CB 4.37Å; K77-Q79 HydrophobicContact CB-CG 4.03Å
80V98.3Very high96.9Very high0 Ų049.9 Ų49.90%029%0.285CS..EExtended strand (participates in β ladder)trans-121.6127.6163.3175.30000108.4C22 F24 L29 V36 I53 I71 S72 K73C22-V80 PolarHBondContact N-O 3.24Å; C22-V80 PolarHBondContact O-N 3.34Å; F24-V80 HydrophobicContact CE1-CG2 3.81Å; L29-V80 HydrophobicContact CD2-CG2 3.46Å; L29-V80 VanDerWaalsContact CD2-CG2 3.46Å; V36-V80 HydrophobicContact CB-CB 4.46Å; V36-V80 HydrophobicContact CB-CG2 3.75Å; V36-V80 HydrophobicContact CG1-CB 4.07Å; V36-V80 HydrophobicContact CG1-CG1 4.24Å; V36-V80 HydrophobicContact CG1-CG2 3.87Å; V36-V80 HydrophobicContact CG2-CG2 4.08Å; I53-V80 HydrophobicContact CG2-CG1 3.73Å; I53-V80 HydrophobicContact CG2-CG2 3.95Å; I71-V80 HydrophobicContact CD1-CG1 3.81Å; I71-V80 HydrophobicContact CG1-CG1 3.8Å; S72-V80 CarbonylContact O-C 3.56Å; S72-V80 WeakPolarHBondContact O-CA 3.26Å; K73-V80 HydrophobicContact CB-CG2 4.19Å
81V98.6Very high96.9Very high27 Ų2746.2 Ų46.216%0.16426%0.263CS..EExtended strand (participates in β ladder)trans-110.6131.4-177-178.70000109.2T19 L20 T21 I71 S72T19-V81 HydrophobicContact CG2-CG1 3.7Å; L20-V81 CarbonylContact O-C 3.56Å; L20-V81 VanDerWaalsContact O-CA 3.3Å; L20-V81 WeakPolarHBondContact O-CA 3.35Å; L20-V81 WeakPolarHBondContact O-CG1 3.44Å; T21-V81 HydrophobicContact CG2-CG2 4.32Å; I71-V81 WeakPolarHBondContact CA-O 3.42Å; S72-V81 PolarHBondContact N-O 2.71Å; S72-V81 PolarHBondContact O-N 2.78Å
82L98.6Very high96.9Very high1 Ų147.8 Ų47.81%0.00527%0.272CS..EExtended strand (participates in β ladder)trans-106.8128.9169-175.972.5000108.8T19 L20 W38 L50 A51 L69 Y95T19-L82 CarbonylContact C-O 3.58Å; T19-L82 WeakPolarHBondContact CA-O 3.34Å; L20-L82 HydrophobicContact CB-CB 4.43Å; L20-L82 PolarHBondContact N-O 2.97Å; L20-L82 PolarHBondContact O-N 3.46Å; W38-L82 HydrophobicContact CB-CD1 4.3Å; W38-L82 HydrophobicContact CB-CD2 3.97Å; W38-L82 HydrophobicContact CD2-CB 3.91Å; W38-L82 HydrophobicContact CD2-CD2 4.07Å; W38-L82 HydrophobicContact CE3-CD2 4.35Å; W38-L82 HydrophobicContact CG-CB 3.86Å; W38-L82 HydrophobicContact CG-CD1 4.28Å; W38-L82 HydrophobicContact CG-CD2 3.93Å; W38-L82 HydrophobicContact CG-CG 4.25Å; W38-L82 HydrophobicContact CZ2-CB 4.34Å; L50-L82 HydrophobicContact CD1-CD2 3.82Å; A51-L82 HydrophobicContact CB-CD1 4.23Å; L69-L82 HydrophobicContact CD2-CD1 4.22Å; L82-Y95 HydrophobicContact CD2-CD1 4.35Å
83T98.3Very high96.9Very high35 Ų3545.4 Ų45.422%0.21526%0.256CS..EExtended strand (participates in β ladder)trans-116.3131.3169.6-58.30000108.8T17 L18 L69 T70T17-T83 HydrophobicContact CG2-CG2 3.4Å; L18-T83 CarbonylContact O-C 3.52Å; L18-T83 VanDerWaalsContact O-CA 3.32Å; L18-T83 WeakPolarHBondContact O-CA 3.4Å; L69-T83 WeakPolarHBondContact CA-O 3.49Å; T70-T83 PolarHBondContact N-O 2.77Å; T70-T83 PolarHBondContact O-N 2.89Å
84M97.6Very high97Very high1 Ų145.1 Ų45.11%0.00526%0.257CS..EExtended strand (participates in β ladder)trans-128.5115.9178.8-170.616817700109.2T17 L18 L65 R68 L69 M87 D91T17-M84 CarbonylContact C-O 3.45Å; T17-M84 WeakPolarHBondContact CA-O 3.08Å; L18-M84 HydrophobicContact CB-CB 4.39Å; L18-M84 PolarHBondContact N-O 2.89Å; L18-M84 PolarHBondContact O-N 2.86Å; L65-M84 HydrophobicContact CD1-CE 4.17Å; L65-M84 HydrophobicContact CD2-CE 4.04Å; R68-M84 VanDerWaalsContact CZ-CE 3.46Å; R68-M84 CarbonylContact O-C 3.56Å; R68-M84 VanDerWaalsContact O-CA 3.29Å; R68-M84 WeakPolarHBondContact O-CA 3.36Å; L69-M84 HydrophobicContact CD2-CB 4Å; L69-M84 HydrophobicContact CD2-CE 4.48Å; L69-M84 HydrophobicContact CD2-CG 3.72Å; L69-M84 HydrophobicContact CD2-SD 3.77Å; M84-M87 HydrophobicContact CB-SD 3.87Å; M84-M87 HydrophobicContact CG-SD 3.68Å; M84-M87 HydrophobicContact SD-SD 3.98Å; M84-D91 HydrophobicContact CE-CB 4.24Å; M84-D91 VanDerWaalsContact CE-CG 3.48Å; M84-D91 VanDerWaalsContact CE-OD1 3.23Å; M84-D91 WeakPolarHBondContact CE-OD1 3.32Å
85T97.8Very high97.1Very high43 Ų4343 Ų4326%0.26425%0.246SC..  trans-90.9163.8-178.260.20000111.6T17 R68 M87T17-T85 HydrophobicContact CG2-CG2 4.17Å; R68-T85 WeakPolarHBondContact CD-O 3.21Å; R68-T85 PolarHBondContact O-N 2.03Å; R68-T85 PolarHBondContact O-OG1 3.41Å; T85-M87 PolarHBondContact O-N 2.95Å
86N96.1Very high97.3Very high103 Ų10342 Ų4255%0.55124%0.235SC*.SBendtrans51.851.9176.1-59.9-37.1000112.2Q16 R68Q16-N86 PolarHBondContact O-N 3Å; R68-N86 PolarHBondContact NH1-O 3.23Å
87M96.9Very high97.4Very high3 Ų337.3 Ų37.32%0.01520%0.203CC..  trans-57.4141.8-178.3-68.5-63.9-67.300111.7V12 P14 T15 Q16 L18 M84 T85 D91 V125V12-M87 HydrophobicContact CG1-CB 4.26Å; V12-M87 HydrophobicContact CG1-CG 4.01Å; P14-M87 CarbonylContact C-O 3.5Å; P14-M87 VanDerWaalsContact CA-O 3.3Å; P14-M87 WeakPolarHBondContact CA-O 3.45Å; T15-M87 PolarHBondContact N-O 2.87Å; Q16-M87 WeakPolarHBondContact O-CB 2.9Å; Q16-M87 WeakPolarHBondContact O-CG 3.47Å; Q16-M87 PolarHBondContact O-N 2.86Å; L18-M87 HydrophobicContact CB-CE 3.91Å; L18-M87 HydrophobicContact CB-CG 3.85Å; L18-M87 HydrophobicContact CB-SD 3.51Å; L18-M87 VanDerWaalsContact CB-SD 3.51Å; L18-M87 HydrophobicContact CD2-CE 3.64Å; L18-M87 HydrophobicContact CD2-SD 4.08Å; L18-M87 HydrophobicContact CG-CE 4.39Å; L18-M87 HydrophobicContact CG-SD 4.45Å; M84-M87 HydrophobicContact CB-SD 3.87Å; M84-M87 HydrophobicContact CG-SD 3.68Å; M84-M87 HydrophobicContact SD-SD 3.98Å; T85-M87 PolarHBondContact O-N 2.95Å; M87-D91 HydrophobicContact CE-CB 3.7Å; M87-D91 HydrophobicContact SD-CB 4.48Å; M87-V125 HydrophobicContact CB-CG1 4.21Å; M87-V125 HydrophobicContact CB-CG2 4.39Å; M87-V125 HydrophobicContact CE-CG2 3.55Å
88D96.1Very high97.5Very high70 Ų7031.6 Ų31.637%0.37418%0.178SC..  trans-126151.6179.2-175.8-86000110.5V90 D91 V125D88-V90 HydrophobicContact CB-CG2 4.16Å; D88-V90 PolarHBondContact O-N 3.08Å; D88-V90 WeakPolarHBondContact OD1-CG1 3.44Å; D88-V90 WeakPolarHBondContact OD1-CG2 3.38Å; D88-V90 PolarHBondContact OD1-N 3.08Å; D88-D91 PolarHBondContact N-OD2 3.14Å; D88-D91 WeakPolarHBondContact O-CA 3.41Å; D88-D91 VanDerWaalsContact O-CB 3.25Å; D88-D91 WeakPolarHBondContact O-CB 3.39Å; D88-D91 PolarHBondContact O-N 2.99Å; D88-V125 WeakPolarHBondContact O-CB 3.4Å
89P96.8Very high97.4Very high69 Ų6929.4 Ų29.445%0.44817%0.165SC..G310 helixtrans-46.5-34.3173.2-32.938.9000115.1P14 D91 T92P14-P89 HydrophobicContact CG-CG 4.41Å; P89-D91 PolarHBondContact O-N 1.99Å; P89-T92 WeakPolarHBondContact O-CB 3.33Å; P89-T92 PolarHBondContact O-N 3.14Å; P89-T92 VanDerWaalsContact O-N 3.13Å; P89-T92 PolarHBondContact O-OG1 3.24Å
90V95.1Very high97.1Very high95 Ų9527.5 Ų27.558%0.57616%0.156SC*.G310 helixtrans-67.8-14.6176.8-54.60000113.9D88 T92D88-V90 HydrophobicContact CB-CG2 4.16Å; D88-V90 PolarHBondContact O-N 3.08Å; D88-V90 WeakPolarHBondContact OD1-CG1 3.44Å; D88-V90 WeakPolarHBondContact OD1-CG2 3.38Å; D88-V90 PolarHBondContact OD1-N 3.08Å; V90-T92 VanDerWaalsContact C-N 3.28Å
91D96.5Very high96.6Very high0 Ų031.9 Ų31.90%018%0.175CC..G310 helixtrans-83.1-3.9175.4-58.2-47.5000112.6R40 R68 M84 M87 D88 P89 A93 Y95 V125R40-D91 IonicContact CZ-OD1 2.72Å; R40-D91 IonicContact NH1-OD1 2.77Å; R40-D91 PolarHBondContact NH1-OD1 2.97Å; R40-D91 IonicContact NH2-OD1 3.5Å; R68-D91 IonicContact CZ-OD1 3.48Å; R68-D91 IonicContact CZ-OD2 2.84Å; R68-D91 IonicContact NH1-OD1 2.75Å; R68-D91 IonicContact NH1-OD2 3.51Å; R68-D91 PolarHBondContact NH1-OD2 2.83Å; R68-D91 IonicContact NH2-OD1 3.51Å; R68-D91 PolarHBondContact NH2-OD1 2.81Å; R68-D91 IonicContact NH2-OD2 3.27Å; R68-D91 PolarHBondContact NH2-OD2 3.47Å; R68-D91 VanDerWaalsContact NH2-OD2 3.07Å; M84-D91 HydrophobicContact CE-CB 4.24Å; M84-D91 VanDerWaalsContact CE-CG 3.48Å; M84-D91 VanDerWaalsContact CE-OD1 3.23Å; M84-D91 WeakPolarHBondContact CE-OD1 3.32Å; M87-D91 HydrophobicContact CE-CB 3.7Å; M87-D91 HydrophobicContact SD-CB 4.48Å; D88-D91 PolarHBondContact N-OD2 3.14Å; D88-D91 WeakPolarHBondContact O-CA 3.41Å; D88-D91 VanDerWaalsContact O-CB 3.25Å; D88-D91 WeakPolarHBondContact O-CB 3.39Å; D88-D91 PolarHBondContact O-N 2.99Å; P89-D91 PolarHBondContact O-N 1.99Å; D91-A93 PolarHBondContact O-N 3.19Å; D91-A93 VanDerWaalsContact O-N 3.13Å; D91-Y95 PolarHBondContact O-OH 2.84Å; D91-V125 HydrophobicContact CB-CG2 4.42Å
92T98.2Very high95.8Very high33 Ų3337.3 Ų37.320%0.20219%0.193CC..  trans-57.2117.6171.4-64.50000110.2P43 P89 V90 V123 V125P43-T92 VanDerWaalsContact CD-O 3.25Å; P43-T92 WeakPolarHBondContact CD-O 3.34Å; P89-T92 WeakPolarHBondContact O-CB 3.33Å; P89-T92 PolarHBondContact O-N 3.14Å; P89-T92 VanDerWaalsContact O-N 3.13Å; P89-T92 PolarHBondContact O-OG1 3.24Å; V90-T92 VanDerWaalsContact C-N 3.28Å; T92-V123 WeakPolarHBondContact CA-O 3.03Å; T92-V125 PolarHBondContact OG1-N 2.75Å
93A98.1Very high94.8Very high1 Ų137.9 Ų37.91%0.00820%0.197CC..EExtended strand (participates in β ladder)trans-164.4165.3-173.800000111.7R40 Q41 P42 D91 Y95 V123R40-A93 HydrophobicContact CB-CB 3.89Å; R40-A93 HydrophobicContact CG-CB 4.34Å; Q41-A93 WeakPolarHBondContact O-CA 3.41Å; Q41-A93 WeakPolarHBondContact O-CB 3.43Å; P42-A93 HydrophobicContact CG-CB 4.42Å; D91-A93 PolarHBondContact O-N 3.19Å; D91-A93 VanDerWaalsContact O-N 3.13Å; A93-Y95 HydrophobicContact CB-CD2 4.24Å; A93-Y95 HydrophobicContact CB-CE2 3.84Å; A93-Y95 WeakPolarHBondContact O-CD2 3.39Å; A93-V123 PolarHBondContact N-O 3.43Å; A93-V123 PolarHBondContact O-N 2.89Å
94T98.6Very high93.3Very high30 Ų3039.6 Ų39.618%0.18421%0.205CC..EExtended strand (participates in β ladder)trans-87.3126.3159.3-51.30000109R40 Q41 Y96 T121 T122R40-T94 CarbonylContact C-O 3.56Å; R40-T94 VanDerWaalsContact CA-O 3.27Å; R40-T94 WeakPolarHBondContact CA-O 3.48Å; Q41-T94 PolarHBondContact N-O 2.9Å; Q41-T94 PolarHBondContact O-N 2.7Å; T94-Y96 HydrophobicContact CG2-CE1 3.86Å; T94-Y96 HydrophobicContact CG2-CE2 3.74Å; T94-Y96 VanDerWaalsContact CG2-OH 3.27Å; T94-Y96 WeakPolarHBondContact CG2-OH 3.35Å; T94-Y96 WeakPolarHBondContact O-CE2 3.22Å; T94-T121 CarbonylContact C-O 3.51Å; T94-T121 WeakPolarHBondContact CA-O 3.09Å; T94-T122 PolarHBondContact OG1-OG1 3.46Å
95Y98.5Very high91.6Very high0 Ų046 Ų460%023%0.23CC..EExtended strand (participates in β ladder)trans-105.5129.7-177.5-70.3-103.9000109.9L18 L20 I39 R40 L50 L82 D91 A93 G120 T121 V123L18-Y95 HydrophobicContact CD2-CE1 4.26Å; L18-Y95 HydrophobicContact CD2-CE2 4.24Å; L20-Y95 VanDerWaalsContact CD1-CB 3.42Å; L20-Y95 HydrophobicContact CD1-CD1 3.6Å; L20-Y95 HydrophobicContact CD1-CD2 4.07Å; L20-Y95 HydrophobicContact CD1-CE1 4.31Å; L20-Y95 HydrophobicContact CD1-CG 3.44Å; L20-Y95 VanDerWaalsContact CD1-CG 3.44Å; I39-Y95 CarbonylContact O-C 3.48Å; I39-Y95 WeakPolarHBondContact O-CA 3.3Å; R40-Y95 HydrophobicContact CB-CD1 3.8Å; R40-Y95 HydrophobicContact CB-CE1 3.91Å; R40-Y95 HydrophobicContact CB-CG 4.18Å; L50-Y95 HydrophobicContact CD1-CD1 3.78Å; L50-Y95 HydrophobicContact CD1-CE1 3.66Å; L82-Y95 HydrophobicContact CD2-CD1 4.35Å; D91-Y95 PolarHBondContact O-OH 2.84Å; A93-Y95 HydrophobicContact CB-CD2 4.24Å; A93-Y95 HydrophobicContact CB-CE2 3.84Å; A93-Y95 WeakPolarHBondContact O-CD2 3.39Å; Y95-G120 CarbonylContact O-C 3.46Å; Y95-G120 WeakPolarHBondContact O-CA 3.5Å; Y95-T121 PolarHBondContact N-O 3.12Å; Y95-T121 PolarHBondContact O-N 2.92Å; Y95-V123 HydrophobicContact CD2-CB 4.12Å; Y95-V123 HydrophobicContact CD2-CG2 3.84Å; Y95-V123 HydrophobicContact CE2-CB 3.89Å; Y95-V123 HydrophobicContact CE2-CG2 4.03Å
96Y98.4Very high89.4Confident42 Ų4249.4 Ų49.417%0.16526%0.262CS..EExtended strand (participates in β ladder)trans-120.4144.5-177.1-54.5-89.7000110.2E6 W38 I39 Q41 L47 T94 W117 Q119 G120E6-Y96 WeakPolarHBondContact OE1-CA 3.27Å; W38-Y96 WeakPolarHBondContact CA-O 3.43Å; W38-Y96 VanDerWaalsContact CE3-O 3.29Å; I39-Y96 PolarHBondContact N-O 3.07Å; I39-Y96 PolarHBondContact O-N 3.47Å; Q41-Y96 HydrophobicContact CB-CE2 3.92Å; L47-Y96 HydrophobicContact CD2-CD2 4.23Å; L47-Y96 HydrophobicContact CD2-CE2 4.22Å; T94-Y96 HydrophobicContact CG2-CE1 3.86Å; T94-Y96 HydrophobicContact CG2-CE2 3.74Å; T94-Y96 VanDerWaalsContact CG2-OH 3.27Å; T94-Y96 WeakPolarHBondContact CG2-OH 3.35Å; T94-Y96 WeakPolarHBondContact O-CE2 3.22Å; Y96-W117 HydrophobicContact CG-CE3 4.2Å; Y96-W117 HydrophobicContact CG-CZ3 4.32Å; Y96-Q119 WeakPolarHBondContact CE1-O 3.37Å; Y96-G120 VanDerWaalsContact CD1-CA 3.41Å
97C97.1Very high87.1Confident0 Ų048.5 Ų48.50%027%0.269CS..EExtended strand (participates in β ladder)trans-104.1142.6160.5610000110.8L4 E6 C22 V36 S37 W38 G118L4-C97 HydrophobicContact CD2-CB 4.25Å; E6-C97 HydrophobicContact CG-CB 4.36Å; E6-C97 PolarHBondContact OE1-N 3.24Å; E6-C97 PolarHBondContact OE1-SG 2.84Å; E6-C97 VanDerWaalsContact OE1-SG 3.41Å; C22-C97 HydrophobicContact CB-CB 3.42Å; C22-C97 VanDerWaalsContact CB-CB 3.42Å; C22-C97 WeakPolarHBondContact CB-SG 3.23Å; C22-C97 WeakPolarHBondContact SG-CB 3.39Å; C22-C97 CovalentContact SG-SG 2.03Å; C22-C97 PolarHBondContact SG-SG 3.32Å; V36-C97 HydrophobicContact CG1-CB 4.29Å; S37-C97 CarbonylContact O-C 3.56Å; S37-C97 VanDerWaalsContact O-CA 3.26Å; S37-C97 WeakPolarHBondContact O-CA 3.43Å; W38-C97 HydrophobicContact CD2-CB 4.33Å; W38-C97 HydrophobicContact CE3-CB 4.39Å; W38-C97 HydrophobicContact CH2-CB 4.48Å; W38-C97 HydrophobicContact CZ2-CB 4.44Å; W38-C97 HydrophobicContact CZ3-CB 4.45Å; C97-G118 PolarHBondContact O-N 2.93Å
98A97.1Very high84.6Confident0 Ų054 Ų540%029%0.293CS..EExtended strand (participates in β ladder)trans-137.1141.3-179.200000111.5V36 S37 I39 M114 V116 W117V36-A98 CarbonylContact C-O 3.47Å; V36-A98 WeakPolarHBondContact CA-O 3.46Å; S37-A98 PolarHBondContact N-O 3.39Å; S37-A98 PolarHBondContact O-N 2.88Å; I39-A98 HydrophobicContact CD1-CB 3.68Å; A98-M114 HydrophobicContact CB-CB 3.96Å; A98-M114 HydrophobicContact CB-CG 3.99Å; A98-M114 HydrophobicContact CB-SD 3.69Å; A98-V116 CarbonylContact C-O 3.58Å; A98-V116 VanDerWaalsContact CA-O 3.24Å; A98-V116 WeakPolarHBondContact CA-O 3.43Å; A98-W117 HydrophobicContact CB-CD2 3.72Å; A98-W117 HydrophobicContact CB-CE3 4Å; A98-W117 HydrophobicContact CB-CG 4.1Å; A98-W117 HydrophobicContact CB-CH2 4.48Å; A98-W117 HydrophobicContact CB-CZ2 4.25Å; A98-W117 HydrophobicContact CB-CZ3 4.37Å
99R95.1Very high81.9Confident14 Ų1457.3 Ų57.35%0.05332%0.318CS..EExtended strand (participates in β ladder)trans-83.5141.1174.2-174.5-176.168.9-173.8-7.3110.2F27 K101 M114 D115 V116F27-R99 HydrophobicContact CE1-CG 4.46Å; F27-R99 HydrophobicContact CE2-CG 4.23Å; F27-R99 HydrophobicContact CZ-CB 4.4Å; F27-R99 HydrophobicContact CZ-CG 4.2Å; R99-K101 VanDerWaalsContact CZ-CE 3.46Å; R99-K101 VanDerWaalsContact NH2-NZ 3.11Å; R99-M114 WeakPolarHBondContact O-CA 3.37Å; R99-D115 IonicContact CZ-OD1 2.83Å; R99-D115 IonicContact CZ-OD2 3.63Å; R99-D115 IonicContact NE-OD1 2.87Å; R99-D115 PolarHBondContact NE-OD1 3.49Å; R99-D115 IonicContact NE-OD2 3.2Å; R99-D115 VanDerWaalsContact NH2-CG 3.29Å; R99-D115 IonicContact NH2-OD1 3.53Å; R99-D115 PolarHBondContact NH2-OD1 2.73Å; R99-D115 IonicContact NH2-OD2 3.43Å; R99-D115 PolarHBondContact NH2-OD2 3.38Å; R99-D115 PolarHBondContact O-N 3.03Å; R99-D115 VanDerWaalsContact O-N 3.17Å; R99-V116 HydrophobicContact CB-CB 4.4Å; R99-V116 PolarHBondContact N-O 3.26Å; R99-V116 VanDerWaalsContact NH2-CG2 3.29Å
100I91.1Very high79.7Confident11 Ų1157.5 Ų57.56%0.05633%0.333CS..EExtended strand (participates in β ladder)trans-121.2129.6167.7-57.2167.7000107.7C35 S37 R52 C103 D112 M114C35-I100 HydrophobicContact CB-CB 4.14Å; C35-I100 PolarHBondContact N-O 2.93Å; C35-I100 PolarHBondContact O-N 3.07Å; S37-I100 VanDerWaalsContact OG-CD1 3.24Å; S37-I100 WeakPolarHBondContact OG-CD1 3.45Å; R52-I100 HydrophobicContact CG-CD1 4.49Å; I100-C103 HydrophobicContact CG2-CB 4.06Å; I100-D112 HydrophobicContact CG2-CB 3.56Å; I100-M114 HydrophobicContact CD1-CE 4.26Å; I100-M114 HydrophobicContact CD1-CG 4.26Å; I100-M114 HydrophobicContact CG1-CG 3.8Å
101K87.4Confident77.7Confident92 Ų9255.7 Ų55.740%0.433%0.333SS..EExtended strand (participates in β ladder)trans-94.2147.4167.8-63.7-175.4174.6134.40108.9G33 M34 R99 C103 D115G33-K101 CarbonylContact O-C 3.59Å; M34-K101 HydrophobicContact CE-CB 3.8Å; M34-K101 HydrophobicContact CE-CG 3.77Å; M34-K101 HydrophobicContact SD-CG 4.08Å; R99-K101 VanDerWaalsContact CZ-CE 3.46Å; R99-K101 VanDerWaalsContact NH2-NZ 3.11Å; K101-C103 PolarHBondContact O-N 2.84Å; K101-D115 WeakPolarHBondContact CD-OD2 3.35Å; K101-D115 WeakPolarHBondContact CE-OD2 3.24Å; K101-D115 IonicContact NZ-OD2 2.67Å; K101-D115 PolarHBondContact NZ-OD2 3.37Å
102R82.4Confident76.1Confident141 Ų14158.4 Ų58.453%0.53235%0.348SS..  trans65.926.1172.7-63.1-176-178.3175.50.6116G33 N104 Y105 D112G33-R102 WeakPolarHBondContact O-CA 3.27Å; G33-R102 PolarHBondContact O-N 2.86Å; R102-N104 PolarHBondContact O-N 2.79Å; R102-Y105 HydrophobicContact CB-CD2 3.61Å; R102-Y105 HydrophobicContact CB-CE2 4.21Å; R102-Y105 HydrophobicContact CG-CD2 3.98Å; R102-Y105 HydrophobicContact CG-CE2 4.13Å; R102-Y105 WeakPolarHBondContact O-CD2 3.26Å; R102-Y105 PolarHBondContact O-N 3.41Å; R102-D112 VanDerWaalsContact C-OD2 3.32Å
103C77.6Confident74.7Confident13 Ų1359.4 Ų59.49%0.08837%0.365CS..THydrogen-bonded Turntrans-58.4-10.8-177.243.40000117.5G33 M34 C35 I100 K101 D112G33-C103 PolarHBondContact O-N 2.8Å; G33-C103 PolarHBondContact O-SG 2.94Å; M34-C103 VanDerWaalsContact C-SG 3.51Å; C35-C103 HydrophobicContact CB-CB 3.69Å; C35-C103 WeakPolarHBondContact CB-SG 3.49Å; C35-C103 WeakPolarHBondContact SG-CB 3.2Å; C35-C103 CovalentContact SG-SG 1.99Å; C35-C103 PolarHBondContact SG-SG 2.91Å; I100-C103 HydrophobicContact CG2-CB 4.06Å; K101-C103 PolarHBondContact O-N 2.84Å; C103-D112 WeakPolarHBondContact CA-OD2 3.47Å
104N67.4Low74.1Confident70 Ų7062 Ų6237%0.37438%0.377SS..THydrogen-bonded Turntrans-96.7-5.9177.4-61.945.2000113W55 D56 R102 A106W55-N104 VanDerWaalsContact NE1-CG 3.3Å; W55-N104 PolarHBondContact NE1-ND2 3.42Å; W55-N104 PolarHBondContact NE1-OD1 3.01Å; W55-N104 VanDerWaalsContact NE1-OD1 3.14Å; D56-N104 PolarHBondContact OD2-ND2 2.96Å; R102-N104 PolarHBondContact O-N 2.79Å; N104-A106 PolarHBondContact O-N 2.84Å
105Y60.6Low73.6Confident137 Ų13764 Ų6454%0.53739%0.387SS..  trans-9289.3-177.9-66.2-85.2000109.9R102 A107R102-Y105 HydrophobicContact CB-CD2 3.61Å; R102-Y105 HydrophobicContact CB-CE2 4.21Å; R102-Y105 HydrophobicContact CG-CD2 3.98Å; R102-Y105 HydrophobicContact CG-CE2 4.13Å; R102-Y105 WeakPolarHBondContact O-CD2 3.26Å; R102-Y105 PolarHBondContact O-N 3.41Å; Y105-A107 PolarHBondContact O-N 2.83Å
106A52.3Low73.4Confident113 Ų11365.6 Ų65.693%0.93440%0.396SS*.THydrogen-bonded Turntrans-63.524.2176.300000115.3N104N104-A106 PolarHBondContact O-N 2.84Å
107A47.4Very low73.3Confident84 Ų8468 Ų6869%0.69441%0.405SS*.THydrogen-bonded Turntrans-144.923.8-163.100000116.5Y105Y105-A107 PolarHBondContact O-N 2.83Å
108F44.2Very low73.3Confident120 Ų12068.4 Ų68.453%0.52641%0.409SS..  trans-104.1120.9165.3-75.2-74.5000111.3G110 G111F108-G110 VanDerWaalsContact C-N 3.26Å; F108-G110 PolarHBondContact O-N 2.76Å; F108-G111 PolarHBondContact O-N 2.87Å
109P40.3Very low73.3Confident138 Ų13876.7 Ų76.790%0.89645%0.448SS*.THydrogen-bonded Turntrans-7090.1169.629.6-29.8000107.4
110G50.5Low73.4Confident74 Ų7477 Ų7776%0.76346%0.455SS*.THydrogen-bonded Turntrans160.4-11.8-17400000116.1F108F108-G110 VanDerWaalsContact C-N 3.26Å; F108-G110 PolarHBondContact O-N 2.76Å
111G52.5Low73.7Confident57 Ų5777.6 Ų77.659%0.58846%0.459SS*.  trans67.1138.3178.300000113.2F108 G113F108-G111 PolarHBondContact O-N 2.87Å; G111-G113 PolarHBondContact O-N 2.88Å
112D63.3Low74.2Confident56 Ų5676.9 Ų76.930%0.29946%0.463SS..  trans-70.3101.3174.8-63.7-46.6000109.4I100 R102 C103I100-D112 HydrophobicContact CG2-CB 3.56Å; R102-D112 VanDerWaalsContact C-OD2 3.32Å; C103-D112 WeakPolarHBondContact CA-OD2 3.47Å
113G69Low75Confident54 Ų5470.1 Ų70.156%0.55744%0.437SS*.  trans-65.2139.6178.300000111.7G111 D115G111-G113 PolarHBondContact O-N 2.88Å; G113-D115 PolarHBondContact O-N 3.2Å; G113-D115 VanDerWaalsContact O-N 3.1Å
114M85.5Confident76Confident57 Ų5772.3 Ų72.328%0.28145%0.45SS..EExtended strand (participates in β ladder)trans-67.9105168.6-68.2178.1-170.300109I39 A98 R99 I100 W117I39-M114 HydrophobicContact CD1-CE 3.88Å; I39-M114 HydrophobicContact CD1-SD 3.57Å; I39-M114 VanDerWaalsContact CD1-SD 3.57Å; I39-M114 HydrophobicContact CG1-CE 3.97Å; I39-M114 HydrophobicContact CG1-SD 4Å; A98-M114 HydrophobicContact CB-CB 3.96Å; A98-M114 HydrophobicContact CB-CG 3.99Å; A98-M114 HydrophobicContact CB-SD 3.69Å; R99-M114 WeakPolarHBondContact O-CA 3.37Å; I100-M114 HydrophobicContact CD1-CE 4.26Å; I100-M114 HydrophobicContact CD1-CG 4.26Å; I100-M114 HydrophobicContact CG1-CG 3.8Å; M114-W117 HydrophobicContact CB-CZ2 3.76Å; M114-W117 HydrophobicContact CG-CZ2 4.15Å; M114-W117 PolarHBondContact O-NE1 3.26Å; M114-W117 HydrophobicContact SD-CH2 3.6Å; M114-W117 VanDerWaalsContact SD-CH2 3.6Å; M114-W117 HydrophobicContact SD-CZ2 3.27Å; M114-W117 WeakPolarHBondContact SD-CZ2 3.44Å
115D88.4Confident77.4Confident71 Ų7169.2 Ų69.238%0.3843%0.434SS..EExtended strand (participates in β ladder)trans-92.1-18.7-166.677.3-29.8000113.9R99 K101 G113R99-D115 IonicContact CZ-OD1 2.83Å; R99-D115 IonicContact CZ-OD2 3.63Å; R99-D115 IonicContact NE-OD1 2.87Å; R99-D115 PolarHBondContact NE-OD1 3.49Å; R99-D115 IonicContact NE-OD2 3.2Å; R99-D115 VanDerWaalsContact NH2-CG 3.29Å; R99-D115 IonicContact NH2-OD1 3.53Å; R99-D115 PolarHBondContact NH2-OD1 2.73Å; R99-D115 IonicContact NH2-OD2 3.43Å; R99-D115 PolarHBondContact NH2-OD2 3.38Å; R99-D115 PolarHBondContact O-N 3.03Å; R99-D115 VanDerWaalsContact O-N 3.17Å; K101-D115 WeakPolarHBondContact CD-OD2 3.35Å; K101-D115 WeakPolarHBondContact CE-OD2 3.24Å; K101-D115 IonicContact NZ-OD2 2.67Å; K101-D115 PolarHBondContact NZ-OD2 3.37Å; G113-D115 PolarHBondContact O-N 3.2Å; G113-D115 VanDerWaalsContact O-N 3.1Å
116V93.7Very high79Confident33 Ų3365.1 Ų65.120%0.243%0.425CS..EExtended strand (participates in β ladder)trans-141.4133.4175.2-170.10000109.7V2 L4 A98 R99V2-V116 HydrophobicContact CB-CG2 4.34Å; V2-V116 HydrophobicContact CG1-CB 4.26Å; V2-V116 HydrophobicContact CG1-CG1 3.99Å; V2-V116 HydrophobicContact CG1-CG2 4.02Å; L4-V116 HydrophobicContact CD1-CB 3.85Å; L4-V116 HydrophobicContact CD1-CG1 3.43Å; L4-V116 VanDerWaalsContact CD1-CG1 3.43Å; A98-V116 CarbonylContact C-O 3.58Å; A98-V116 VanDerWaalsContact CA-O 3.24Å; A98-V116 WeakPolarHBondContact CA-O 3.43Å; R99-V116 HydrophobicContact CB-CB 4.4Å; R99-V116 PolarHBondContact N-O 3.26Å; R99-V116 VanDerWaalsContact NH2-CG2 3.29Å
117W96.6Very high80.7Confident94 Ų9466.1 Ų66.136%0.35643%0.426SS..EExtended strand (participates in β ladder)trans-118.4147.2179.5-68.570.2000110.3I39 L47 Y96 A98 M114I39-W117 HydrophobicContact CB-CH2 4.17Å; I39-W117 HydrophobicContact CB-CZ3 3.93Å; I39-W117 HydrophobicContact CD1-CE3 4.5Å; I39-W117 HydrophobicContact CD1-CH2 3.83Å; I39-W117 HydrophobicContact CD1-CZ3 3.76Å; I39-W117 HydrophobicContact CG1-CH2 3.85Å; I39-W117 HydrophobicContact CG1-CZ3 3.98Å; I39-W117 HydrophobicContact CG2-CH2 4.12Å; I39-W117 HydrophobicContact CG2-CZ3 4.11Å; L47-W117 HydrophobicContact CD1-CH2 4.18Å; L47-W117 HydrophobicContact CD2-CZ3 4.48Å; Y96-W117 HydrophobicContact CG-CE3 4.2Å; Y96-W117 HydrophobicContact CG-CZ3 4.32Å; A98-W117 HydrophobicContact CB-CD2 3.72Å; A98-W117 HydrophobicContact CB-CE3 4Å; A98-W117 HydrophobicContact CB-CG 4.1Å; A98-W117 HydrophobicContact CB-CH2 4.48Å; A98-W117 HydrophobicContact CB-CZ2 4.25Å; A98-W117 HydrophobicContact CB-CZ3 4.37Å; M114-W117 HydrophobicContact CB-CZ2 3.76Å; M114-W117 HydrophobicContact CG-CZ2 4.15Å; M114-W117 PolarHBondContact O-NE1 3.26Å; M114-W117 HydrophobicContact SD-CH2 3.6Å; M114-W117 VanDerWaalsContact SD-CH2 3.6Å; M114-W117 HydrophobicContact SD-CZ2 3.27Å; M114-W117 WeakPolarHBondContact SD-CZ2 3.44Å
118G97.1Very high82.4Confident7 Ų765.3 Ų65.37%0.07241%0.412CS..  trans-74.5172.7162.600000111.5L4 E6 C97 G120L4-G118 WeakPolarHBondContact O-CA 3.26Å; E6-G118 WeakPolarHBondContact OE1-CA 3.24Å; E6-G118 WeakPolarHBondContact OE2-CA 3.32Å; C97-G118 PolarHBondContact O-N 2.93Å; G118-G120 PolarHBondContact O-N 3.46Å
119Q96.1Very high84.4Confident174 Ų17462.4 Ų62.481%0.81341%0.406SS*.  trans-74.7-17.1-179.7-65.6-63.5-54.900112.1E6 Y96E6-Q119 PolarHBondContact OE2-N 3.02Å; Y96-Q119 WeakPolarHBondContact CE1-O 3.37Å
120G97.3Very high86.8Confident20 Ų2058.2 Ų58.221%0.20638%0.379CS..  trans86.2158.3-177.100000113.1E6 Y95 Y96 G118E6-G120 VanDerWaalsContact CD-N 3.35Å; E6-G120 PolarHBondContact OE1-N 3.23Å; E6-G120 PolarHBondContact OE2-N 2.72Å; Y95-G120 CarbonylContact O-C 3.46Å; Y95-G120 WeakPolarHBondContact O-CA 3.5Å; Y96-G120 VanDerWaalsContact CD1-CA 3.41Å; G118-G120 PolarHBondContact O-N 3.46Å
121T98.1Very high89Confident24 Ų2457.2 Ų57.215%0.14736%0.356CS..EExtended strand (participates in β ladder)trans-126.9131.4173.4-175.20000109.6E6 L20 T94 Y95E6-T121 HydrophobicContact CB-CG2 3.78Å; L20-T121 HydrophobicContact CD1-CG2 4.17Å; L20-T121 HydrophobicContact CD2-CG2 3.83Å; T94-T121 CarbonylContact C-O 3.51Å; T94-T121 WeakPolarHBondContact CA-O 3.09Å; Y95-T121 PolarHBondContact N-O 3.12Å; Y95-T121 PolarHBondContact O-N 2.92Å
122T98.3Very high91.3Very high77 Ų7757.3 Ų57.347%0.47234%0.342SS..EExtended strand (participates in β ladder)trans-90.3125.7179.9-60.90000109.7T94T94-T122 PolarHBondContact OG1-OG1 3.46Å
123V98.3Very high93.1Very high0 Ų057.3 Ų57.30%035%0.345CS..EExtended strand (participates in β ladder)trans-116.3125.8175.8-174.70000108.3V12 L18 L20 T92 A93 Y95V12-V123 HydrophobicContact CG2-CG1 4.04Å; L18-V123 HydrophobicContact CD1-CG1 3.98Å; L18-V123 HydrophobicContact CD1-CG2 4.09Å; L18-V123 HydrophobicContact CD2-CB 4.49Å; L18-V123 HydrophobicContact CD2-CG1 4.17Å; L18-V123 HydrophobicContact CD2-CG2 4.19Å; L20-V123 HydrophobicContact CD1-CG2 4.49Å; L20-V123 HydrophobicContact CD2-CG2 3.98Å; T92-V123 WeakPolarHBondContact CA-O 3.03Å; A93-V123 PolarHBondContact N-O 3.43Å; A93-V123 PolarHBondContact O-N 2.89Å; Y95-V123 HydrophobicContact CD2-CB 4.12Å; Y95-V123 HydrophobicContact CD2-CG2 3.84Å; Y95-V123 HydrophobicContact CE2-CB 3.89Å; Y95-V123 HydrophobicContact CE2-CG2 4.03Å
124T98.2Very high94.8Very high58 Ų5857.6 Ų57.636%0.35633%0.33SS..EExtended strand (participates in β ladder)trans-101135.9172.5-55.30000109.5A10 L11 V12A10-T124 PolarHBondContact O-N 3.31Å; L11-T124 WeakPolarHBondContact CA-O 3.4Å; L11-T124 HydrophobicContact CD1-CG2 4.24Å; V12-T124 PolarHBondContact N-O 3.24Å
125V97.4Very high95.6Very high5 Ų557.6 Ų57.63%0.0333%0.333CS..EExtended strand (participates in β ladder)trans-109.8103.9173.7-172.90000109.7V12 P14 M87 D88 D91 T92V12-V125 VanDerWaalsContact O-CA 3.24Å; V12-V125 WeakPolarHBondContact O-CA 3.32Å; P14-V125 HydrophobicContact CG-CG1 4.25Å; M87-V125 HydrophobicContact CB-CG1 4.21Å; M87-V125 HydrophobicContact CB-CG2 4.39Å; M87-V125 HydrophobicContact CE-CG2 3.55Å; D88-V125 WeakPolarHBondContact O-CB 3.4Å; D91-V125 HydrophobicContact CB-CG2 4.42Å; T92-V125 PolarHBondContact OG1-N 2.75Å
126S95.4Very high96.2Very high51 Ų5156.5 Ų56.536%0.35733%0.329SS..  trans-152.6158.2-179.866.70000112L11 V12L11-S126 VanDerWaalsContact CD1-OG 3.25Å; L11-S126 WeakPolarHBondContact CD1-OG 3.37Å; V12-S126 PolarHBondContact O-N 2.57Å; V12-S126 VanDerWaalsContact O-N 3.17Å
127S87.4Confident96.4Very high135 Ų13558.6 Ų58.694%0.94434%0.341SS*.  trans-81.20-176.358.20000114.1K13K13-S127 WeakPolarHBondContact CE-OXT 3.38Å; K13-S127 PolarHBondContact NZ-OXT 3.02Å

Retrieved 127 of 127 residues in 153.9 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).