A0A068LKR7_HUMAN Loading...

Ig heavy chain variable region

AlphaFold DB , UniProt , Accession A0A068LKR7, Species HUMAN (Homo sapiens, Human), Gene n/a, Length 125 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1Q82.4Confident95.8Very high202 Ų20266.5 Ų66.594%0.94440%0.395SS*.  01410-171.8172.619.800108.1
2V92.2Very high95.9Very high55 Ų5562.8 Ų62.833%0.33337%0.373SS..  trans-82.1132.7178.1175.10000109.5G26 F27 V114V2-G26 WeakPolarHBondContact CG2-O 3.39Å; V2-F27 HydrophobicContact CG1-CD1 3.64Å; V2-F27 HydrophobicContact CG1-CE1 4.03Å; V2-V114 HydrophobicContact CG1-CB 4.3Å; V2-V114 HydrophobicContact CG1-CG1 3.65Å; V2-V114 HydrophobicContact CG1-CG2 3.81Å
3Q95.5Very high96.1Very high89 Ų8968.8 Ų68.842%0.41639%0.392SS..EExtended strand (participates in β ladder)trans-142.6151.1-179.9-62.7-178.3-2400112.7A24 S25Q3-A24 WeakPolarHBondContact O-CA 3.44Å; Q3-S25 PolarHBondContact N-O 3.25Å; Q3-S25 PolarHBondContact O-N 2.99Å
4L97.8Very high96.2Very high8 Ų869.2 Ų69.24%0.04240%0.398CS..EExtended strand (participates in β ladder)trans-130.5127.5169.2-68179.8000107.1A23 A24 F27 M34 C96 V114 G116L4-A23 WeakPolarHBondContact CA-O 3.14Å; L4-A24 HydrophobicContact CD2-CB 3.62Å; L4-F27 HydrophobicContact CD2-CE1 3.99Å; L4-F27 HydrophobicContact CD2-CZ 3.94Å; L4-M34 HydrophobicContact CD1-CE 4.25Å; L4-M34 HydrophobicContact CD2-CE 4Å; L4-C96 WeakPolarHBondContact CD1-O 3.36Å; L4-V114 HydrophobicContact CD1-CG1 3.9Å; L4-V114 WeakPolarHBondContact CD1-O 3.26Å; L4-V114 HydrophobicContact CG-CG1 3.95Å; L4-G116 VanDerWaalsContact O-CA 3.28Å; L4-G116 WeakPolarHBondContact O-CA 2.94Å
5V98.3Very high96.3Very high83 Ų8368.2 Ų68.250%0.50341%0.409SS..EExtended strand (participates in β ladder)trans-127.4109.7-174-177.10000110C22 A23V5-C22 CarbonylContact O-C 3.59Å; V5-C22 VanDerWaalsContact O-CA 3.3Å; V5-C22 WeakPolarHBondContact O-CA 3.36Å; V5-A23 PolarHBondContact N-O 2.93Å; V5-A23 PolarHBondContact O-N 3.22Å
6E98.6Very high96.4Very high19 Ų1965.4 Ų65.49%0.08940%0.398CS..EExtended strand (participates in β ladder)trans-83.4146.6178.9-6090.715800113.8S21 C22 W36 Y95 C96 G116 Q117 G118 T119E6-S21 CarbonylContact C-O 3.6Å; E6-S21 VanDerWaalsContact CA-O 3.26Å; E6-S21 WeakPolarHBondContact CA-O 3.2Å; E6-C22 HydrophobicContact CG-CB 4.3Å; E6-W36 HydrophobicContact CB-CH2 4.38Å; E6-W36 HydrophobicContact CG-CH2 3.84Å; E6-W36 HydrophobicContact CG-CZ3 3.8Å; E6-Y95 WeakPolarHBondContact OE1-CA 3.33Å; E6-C96 VanDerWaalsContact CD-SG 3.58Å; E6-C96 HydrophobicContact CG-CB 4.37Å; E6-C96 PolarHBondContact OE1-N 3.3Å; E6-C96 PolarHBondContact OE1-SG 3.27Å; E6-G116 WeakPolarHBondContact OE1-CA 3.33Å; E6-G116 WeakPolarHBondContact OE2-CA 3.31Å; E6-Q117 PolarHBondContact OE2-N 3.23Å; E6-Q117 VanDerWaalsContact OE2-N 3.09Å; E6-G118 VanDerWaalsContact CD-N 3.33Å; E6-G118 PolarHBondContact OE1-N 3.42Å; E6-G118 PolarHBondContact OE2-N 3.42Å; E6-T119 HydrophobicContact CB-CG2 3.88Å
7S98.4Very high96.5Very high59 Ų5965.2 Ų65.241%0.41340%0.4SS..EExtended strand (participates in β ladder)trans-153.1171.4172.762.10000111.4L20 S21S7-L20 WeakPolarHBondContact O-CA 3.39Å; S7-S21 PolarHBondContact N-O 2.81Å; S7-S21 PolarHBondContact O-N 2.96Å; S7-S21 PolarHBondContact OG-OG 3.06Å
8G97.6Very high96.6Very high37 Ų3763.4 Ų63.438%0.38139%0.388SS..  trans90.21.5178.300000114.8L20G8-L20 VanDerWaalsContact C-CD2 3.43Å; G8-L20 WeakPolarHBondContact O-CD2 3.38Å
9G97.6Very high96.7Very high28 Ų2866.9 Ų66.929%0.28939%0.393SS..  trans-66.4166.4165.600000112.1T119 T120G9-T119 WeakPolarHBondContact CA-OG1 3.2Å; G9-T119 PolarHBondContact N-OG1 3.05Å; G9-T120 CarbonylContact C-O 3.47Å; G9-T120 VanDerWaalsContact CA-O 3.29Å; G9-T120 WeakPolarHBondContact CA-O 3.11Å
10G97.6Very high96.8Very high28 Ų2863.6 Ų63.629%0.28937%0.373SS..EExtended strand (participates in β ladder)trans160.2-175.1-178.400000113.3T120 T122G10-T120 PolarHBondContact N-O 3.43Å; G10-T122 PolarHBondContact O-N 2.97Å
11L97.8Very high96.9Very high123 Ų12362 Ų6264%0.64437%0.366SS*.EExtended strand (participates in β ladder)trans-88.1132.1175.5175.662.7000110.4T122 S124L11-T122 CarbonylContact C-O 3.54Å; L11-T122 WeakPolarHBondContact CA-O 3.31Å; L11-T122 HydrophobicContact CD1-CG2 3.81Å; L11-S124 WeakPolarHBondContact CD1-OG 3.48Å
12V97.6Very high97.7Very high23 Ų2352.3 Ų52.314%0.13932%0.321CS..EExtended strand (participates in β ladder)trans-141.5151.1175680000110.6L18 L86 T122 V123 S124V12-L18 HydrophobicContact CB-CD1 4.23Å; V12-L18 HydrophobicContact CB-CG 4.22Å; V12-L18 HydrophobicContact CG1-CD1 3.9Å; V12-L18 HydrophobicContact CG1-CG 4.18Å; V12-L86 HydrophobicContact CG1-CB 4.34Å; V12-L86 HydrophobicContact CG1-CD1 3.63Å; V12-T122 PolarHBondContact N-O 2.82Å; V12-V123 HydrophobicContact CG1-CG2 3.98Å; V12-V123 VanDerWaalsContact O-CA 3.28Å; V12-V123 WeakPolarHBondContact O-CA 3.33Å; V12-S124 PolarHBondContact O-N 2.71Å; V12-S124 VanDerWaalsContact O-N 3.12Å
13K97.6Very high97.9Very high140 Ų14052.1 Ų52.161%0.60932%0.324SS*.  trans-74.1152.5173.2-67.4-172.9176-173.90111.2G15 G16K13-G15 PolarHBondContact O-N 3.11Å; K13-G16 PolarHBondContact O-N 3.2Å
14P98Very high98Very high75 Ų7548.3 Ų48.349%0.48731%0.309SS..THydrogen-bonded Turntrans-50.5137.6170.4-26.133.9000112G16 V123P14-G16 PolarHBondContact O-N 2.95Å; P14-V123 HydrophobicContact CB-CG1 4.37Å; P14-V123 HydrophobicContact CG-CG1 4.12Å
15G97.6Very high98Very high54 Ų5450.4 Ų50.456%0.55732%0.324SS*.THydrogen-bonded Turntrans83.6-13-174.400000114.7K13 L86K13-G15 PolarHBondContact O-N 3.11Å; G15-L86 PolarHBondContact N-O 2.88Å
16G97.8Very high97.9Very high23 Ų2349.1 Ų49.124%0.23733%0.327CS..  trans-71.9-179.6176.700000113.8K13 P14 S85 L86K13-G16 PolarHBondContact O-N 3.2Å; P14-G16 PolarHBondContact O-N 2.95Å; G16-S85 PolarHBondContact O-N 3.24Å; G16-L86 WeakPolarHBondContact O-CB 3.3Å; G16-L86 PolarHBondContact O-N 2.78Å
17S98.2Very high97.6Very high62 Ų6249.7 Ų49.743%0.43433%0.329SS..  trans-130.7148.3-178.4-61.30000112M83 N84S17-M83 CarbonylContact C-O 3.45Å; S17-M83 WeakPolarHBondContact CA-O 3Å; S17-M83 WeakPolarHBondContact CB-O 3.21Å; S17-N84 WeakPolarHBondContact OG-CA 3.43Å; S17-N84 PolarHBondContact OG-OD1 2.91Å; S17-N84 VanDerWaalsContact OG-OD1 3.08Å
18L97.9Very high97.4Very high33 Ų3350.6 Ų50.617%0.17333%0.333CS..EExtended strand (participates in β ladder)trans-134.6162.1171.1-71.6174.5000109.8V12 Q82 M83 L86 V121V12-L18 HydrophobicContact CB-CD1 4.23Å; V12-L18 HydrophobicContact CB-CG 4.22Å; V12-L18 HydrophobicContact CG1-CD1 3.9Å; V12-L18 HydrophobicContact CG1-CG 4.18Å; L18-Q82 PolarHBondContact O-NE2 3.11Å; L18-M83 PolarHBondContact N-O 3.01Å; L18-M83 PolarHBondContact O-N 3.12Å; L18-L86 HydrophobicContact CB-CD1 4.08Å; L18-L86 HydrophobicContact CD1-CD1 4.08Å; L18-L86 HydrophobicContact CG-CD1 4.01Å; L18-V121 HydrophobicContact CD1-CG1 3.82Å; L18-V121 HydrophobicContact CD1-CG2 4.23Å
19R98.6Very high97.3Very high130 Ų13048.9 Ų48.949%0.49131%0.314SS..EExtended strand (participates in β ladder)trans-129.1112.3170.6-173.7176.5175.1179.1-0.7109.4L81R19-L81 WeakPolarHBondContact CA-O 3.48Å
20L98.8Very high97.2Very high0 Ų049.7 Ų49.70%032%0.316CS..EExtended strand (participates in β ladder)trans-82148.5171.3-51.8-174.1000110.1S7 G8 W36 Y80 L81 M83 Y94 T119 V121S7-L20 WeakPolarHBondContact O-CA 3.39Å; G8-L20 VanDerWaalsContact C-CD2 3.43Å; G8-L20 WeakPolarHBondContact O-CD2 3.38Å; L20-W36 HydrophobicContact CB-CH2 3.71Å; L20-W36 HydrophobicContact CB-CZ2 3.89Å; L20-W36 HydrophobicContact CB-CZ3 4.27Å; L20-W36 HydrophobicContact CD1-CE3 4.28Å; L20-W36 HydrophobicContact CD1-CH2 4.25Å; L20-W36 HydrophobicContact CD1-CZ3 3.95Å; L20-Y80 CarbonylContact O-C 3.46Å; L20-Y80 VanDerWaalsContact O-CA 3.24Å; L20-Y80 WeakPolarHBondContact O-CA 3.49Å; L20-L81 HydrophobicContact CB-CB 4.21Å; L20-L81 HydrophobicContact CD1-CD2 4.43Å; L20-L81 PolarHBondContact N-O 2.91Å; L20-L81 PolarHBondContact O-N 2.94Å; L20-M83 HydrophobicContact CD1-SD 3.64Å; L20-M83 HydrophobicContact CD2-SD 4.36Å; L20-M83 HydrophobicContact CG-SD 3.64Å; L20-Y94 HydrophobicContact CD1-CD1 3.89Å; L20-Y94 HydrophobicContact CD1-CD2 4.37Å; L20-Y94 HydrophobicContact CD1-CG 3.68Å; L20-T119 HydrophobicContact CD1-CG2 4.07Å; L20-T119 HydrophobicContact CD2-CG2 3.85Å; L20-T119 HydrophobicContact CG-CG2 4.45Å; L20-V121 HydrophobicContact CD1-CG2 4.31Å; L20-V121 HydrophobicContact CD2-CG2 3.89Å
21S98.8Very high96.9Very high30 Ų3053.1 Ų53.121%0.2133%0.328CS..EExtended strand (participates in β ladder)trans-130.3152.6168.654.30000110.3E6 S7 L79E6-S21 CarbonylContact C-O 3.6Å; E6-S21 VanDerWaalsContact CA-O 3.26Å; E6-S21 WeakPolarHBondContact CA-O 3.2Å; S7-S21 PolarHBondContact N-O 2.81Å; S7-S21 PolarHBondContact O-N 2.96Å; S7-S21 PolarHBondContact OG-OG 3.06Å; S21-L79 CarbonylContact C-O 3.52Å; S21-L79 VanDerWaalsContact CA-O 3.27Å; S21-L79 WeakPolarHBondContact CA-O 3.47Å
22C98.6Very high96.7Very high0 Ų049.4 Ų49.40%031%0.305CS..EExtended strand (participates in β ladder)trans-137.2114.3174161.90000108.8V5 E6 W36 S78 L79 C96V5-C22 CarbonylContact O-C 3.59Å; V5-C22 VanDerWaalsContact O-CA 3.3Å; V5-C22 WeakPolarHBondContact O-CA 3.36Å; E6-C22 HydrophobicContact CG-CB 4.3Å; C22-W36 HydrophobicContact CB-CH2 3.86Å; C22-W36 HydrophobicContact CB-CZ2 3.8Å; C22-S78 WeakPolarHBondContact O-CA 3.39Å; C22-L79 HydrophobicContact CB-CB 4.15Å; C22-L79 PolarHBondContact N-O 3Å; C22-L79 PolarHBondContact O-N 3.21Å; C22-C96 HydrophobicContact CB-CB 3.47Å; C22-C96 VanDerWaalsContact CB-CB 3.47Å; C22-C96 WeakPolarHBondContact CB-SG 2.98Å; C22-C96 WeakPolarHBondContact SG-CB 3.39Å; C22-C96 CovalentContact SG-SG 2.02Å; C22-C96 PolarHBondContact SG-SG 3.09Å
23A98.4Very high96.5Very high50 Ų5049.8 Ų49.841%0.41330%0.304SS..EExtended strand (participates in β ladder)trans-89.6130.8177.200000109.8L4 V5L4-A23 WeakPolarHBondContact CA-O 3.14Å; V5-A23 PolarHBondContact N-O 2.93Å; V5-A23 PolarHBondContact O-N 3.22Å
24A97.6Very high96.5Very high10 Ų1043.1 Ų43.18%0.08328%0.275CS..EExtended strand (participates in β ladder)trans-107.2138.8-179.100000111.8Q3 L4 F27 F29 N77Q3-A24 WeakPolarHBondContact O-CA 3.44Å; L4-A24 HydrophobicContact CD2-CB 3.62Å; A24-F27 HydrophobicContact CB-CE1 3.74Å; A24-F27 HydrophobicContact CB-CZ 3.69Å; A24-F29 HydrophobicContact CB-CB 4.5Å; A24-F29 HydrophobicContact CB-CD2 3.48Å; A24-F29 VanDerWaalsContact CB-CD2 3.48Å; A24-F29 HydrophobicContact CB-CE2 4.03Å; A24-F29 HydrophobicContact CB-CG 4.3Å; A24-N77 HydrophobicContact CB-CB 4.33Å; A24-N77 WeakPolarHBondContact CB-O 3.15Å; A24-N77 PolarHBondContact N-O 3.3Å; A24-N77 WeakPolarHBondContact O-CB 3.29Å
25S97Very high96.4Very high52 Ų5239.7 Ų39.736%0.36425%0.253SS..EExtended strand (participates in β ladder)trans-144156.6175.972.30000112Q3 F27Q3-S25 PolarHBondContact N-O 3.25Å; Q3-S25 PolarHBondContact O-N 2.99Å; S25-F27 WeakPolarHBondContact O-CD1 3.37Å
26G95.5Very high96.5Very high55 Ų5537.1 Ų37.157%0.56723%0.227SC*.SBendtrans80.510.817800000115.6V2V2-G26 WeakPolarHBondContact CG2-O 3.39Å
27F92.9Very high96.5Very high31 Ų3136.2 Ų36.214%0.13622%0.216CC..SBendtrans-156.1163170.767.6-77.2000111.4V2 L4 A24 S25 F29 Y32 R98V2-F27 HydrophobicContact CG1-CD1 3.64Å; V2-F27 HydrophobicContact CG1-CE1 4.03Å; L4-F27 HydrophobicContact CD2-CE1 3.99Å; L4-F27 HydrophobicContact CD2-CZ 3.94Å; A24-F27 HydrophobicContact CB-CE1 3.74Å; A24-F27 HydrophobicContact CB-CZ 3.69Å; S25-F27 WeakPolarHBondContact O-CD1 3.37Å; F27-F29 HydrophobicContact CE2-CB 4.38Å; F27-F29 HydrophobicContact CE2-CD2 4.24Å; F27-F29 HydrophobicContact CZ-CD2 4.16Å; F27-F29 PolarHBondContact O-N 3.16Å; F27-F29 VanDerWaalsContact O-N 3.1Å; F27-Y32 AromaticContact CD2-CD2 3.49Å; F27-Y32 HydrophobicContact CD2-CD2 3.49Å; F27-Y32 VanDerWaalsContact CD2-CD2 3.49Å; F27-Y32 AromaticContact CD2-CE2 3.7Å; F27-Y32 HydrophobicContact CD2-CE2 3.7Å; F27-Y32 HydrophobicContact CD2-CG 4.22Å; F27-Y32 AromaticContact CE2-CD2 3.81Å; F27-Y32 HydrophobicContact CE2-CD2 3.81Å; F27-Y32 HydrophobicContact CE2-CE2 4.44Å; F27-Y32 HydrophobicContact CE2-CG 4.15Å; F27-R98 VanDerWaalsContact CG-NH1 3.26Å; F27-R98 HydrophobicContact CZ-CB 4.43Å
28T94.7Very high96.5Very high79 Ų7933.9 Ų33.949%0.48520%0.198SC..  trans-73.696.2173.4-51.60000110.1S30 D31 Y32T28-S30 WeakPolarHBondContact CG2-OG 3.42Å; T28-S30 PolarHBondContact O-N 2.85Å; T28-D31 VanDerWaalsContact CB-OD2 3.26Å; T28-D31 WeakPolarHBondContact CB-OD2 3.33Å; T28-D31 WeakPolarHBondContact CG2-OD2 3.45Å; T28-D31 PolarHBondContact O-N 2.93Å; T28-D31 VanDerWaalsContact O-N 3.07Å; T28-Y32 WeakPolarHBondContact O-CD2 3.37Å
29F95.2Very high96.5Very high0 Ų035.7 Ų35.70%021%0.206CC..G310 helixtrans-56.2-35.3-174178.8-104.6000113.9A24 F27 D31 Y32 M34 R72 N74 N77 L79A24-F29 HydrophobicContact CB-CB 4.5Å; A24-F29 HydrophobicContact CB-CD2 3.48Å; A24-F29 VanDerWaalsContact CB-CD2 3.48Å; A24-F29 HydrophobicContact CB-CE2 4.03Å; A24-F29 HydrophobicContact CB-CG 4.3Å; F27-F29 HydrophobicContact CE2-CB 4.38Å; F27-F29 HydrophobicContact CE2-CD2 4.24Å; F27-F29 HydrophobicContact CZ-CD2 4.16Å; F27-F29 PolarHBondContact O-N 3.16Å; F27-F29 VanDerWaalsContact O-N 3.1Å; F29-D31 PolarHBondContact O-N 2.9Å; F29-Y32 PolarHBondContact O-N 2.82Å; F29-M34 HydrophobicContact CD2-CG 4.39Å; F29-M34 HydrophobicContact CD2-SD 4.08Å; F29-M34 HydrophobicContact CE2-CE 3.87Å; F29-M34 HydrophobicContact CE2-CG 3.58Å; F29-M34 HydrophobicContact CE2-SD 3.66Å; F29-M34 HydrophobicContact CZ-CG 3.8Å; F29-M34 HydrophobicContact CZ-SD 4.48Å; F29-R72 HydrophobicContact CE1-CB 4.15Å; F29-R72 HydrophobicContact CZ-CB 4.3Å; F29-R72 PolarHBondContact O-NH2 2.92Å; F29-N74 WeakPolarHBondContact CD1-OD1 3.21Å; F29-N77 HydrophobicContact CB-CB 3.88Å; F29-N77 VanDerWaalsContact CB-OD1 3.26Å; F29-N77 WeakPolarHBondContact CB-OD1 3.43Å; F29-N77 HydrophobicContact CG-CB 4.18Å; F29-L79 HydrophobicContact CZ-CB 4.19Å
30S94.6Very high96.5Very high46 Ų4630.1 Ų30.132%0.32219%0.187SC..G310 helixtrans-64.4-19.8178.953.80000114.3T28 Y32 S53T28-S30 WeakPolarHBondContact CG2-OG 3.42Å; T28-S30 PolarHBondContact O-N 2.85Å; S30-Y32 VanDerWaalsContact C-N 3.27Å; S30-Y32 PolarHBondContact O-N 2.9Å; S30-S53 WeakPolarHBondContact O-CB 3.47Å
31D92.3Very high96.3Very high100 Ų10035.4 Ų35.454%0.53522%0.222SC..G310 helixtrans-82-11.5-177.5-62.6-12.9000112.6T28 F29T28-D31 VanDerWaalsContact CB-OD2 3.26Å; T28-D31 WeakPolarHBondContact CB-OD2 3.33Å; T28-D31 WeakPolarHBondContact CG2-OD2 3.45Å; T28-D31 PolarHBondContact O-N 2.93Å; T28-D31 VanDerWaalsContact O-N 3.07Å; F29-D31 PolarHBondContact O-N 2.9Å
32Y92.7Very high96.1Very high44 Ų4438.5 Ų38.517%0.17326%0.258CS..EExtended strand (participates in β ladder)trans-114.5150.1-171.8-65.3-98.3000111.9F27 T28 F29 S30 R72 R98 K100F27-Y32 AromaticContact CD2-CD2 3.49Å; F27-Y32 HydrophobicContact CD2-CD2 3.49Å; F27-Y32 VanDerWaalsContact CD2-CD2 3.49Å; F27-Y32 AromaticContact CD2-CE2 3.7Å; F27-Y32 HydrophobicContact CD2-CE2 3.7Å; F27-Y32 HydrophobicContact CD2-CG 4.22Å; F27-Y32 AromaticContact CE2-CD2 3.81Å; F27-Y32 HydrophobicContact CE2-CD2 3.81Å; F27-Y32 HydrophobicContact CE2-CE2 4.44Å; F27-Y32 HydrophobicContact CE2-CG 4.15Å; T28-Y32 WeakPolarHBondContact O-CD2 3.37Å; F29-Y32 PolarHBondContact O-N 2.82Å; S30-Y32 VanDerWaalsContact C-N 3.27Å; S30-Y32 PolarHBondContact O-N 2.9Å; Y32-R72 PolarHBondContact O-NH1 3.28Å; Y32-R98 HydrophobicContact CD1-CB 4.43Å; Y32-R98 HydrophobicContact CD1-CG 3.92Å; Y32-R98 HydrophobicContact CE1-CG 4.47Å; Y32-R98 HydrophobicContact CG-CG 4.42Å; Y32-K100 HydrophobicContact CD1-CG 4.15Å; Y32-K100 HydrophobicContact CE1-CG 3.64Å
33Y94.1Very high96Very high31 Ų3144.2 Ų44.212%0.12228%0.283CS..EExtended strand (participates in β ladder)trans-82.7153.3163.7-53.9-26.7000109.3Y50 T52 S53 R98 H99 R101Y33-Y50 AromaticContact CD2-CE2 3.77Å; Y33-Y50 HydrophobicContact CD2-CE2 3.77Å; Y33-Y50 AromaticContact CD2-CZ 3.64Å; Y33-Y50 WeakPolarHBondContact CD2-OH 3.33Å; Y33-Y50 WeakPolarHBondContact CE2-OH 3.26Å; Y33-Y50 AromaticContact CG-CE2 3.82Å; Y33-Y50 HydrophobicContact CG-CE2 3.82Å; Y33-Y50 AromaticContact CG-CZ 3.77Å; Y33-T52 HydrophobicContact CD1-CG2 4.44Å; Y33-T52 HydrophobicContact CE1-CG2 4.13Å; Y33-S53 VanDerWaalsContact CD1-N 3.35Å; Y33-R98 CarbonylContact O-C 3.55Å; Y33-R98 WeakPolarHBondContact O-CA 2.74Å; Y33-H99 AromaticContact CD2-ND1 3.96Å; Y33-H99 PolarHBondContact N-O 3.19Å; Y33-H99 PolarHBondContact O-N 3.22Å; Y33-R101 HydrophobicContact CE1-CB 4.41Å; Y33-R101 HydrophobicContact CE2-CB 4.04Å; Y33-R101 HydrophobicContact CE2-CG 4.16Å; Y33-R101 WeakPolarHBondContact OH-CG 3.19Å
34M96.5Very high95.8Very high0 Ų044.3 Ų44.30%029%0.289CS..EExtended strand (participates in β ladder)trans-130.1144.4-174.7-60.6-58-57.300110.5L4 F29 Y50 I51 L79 R98L4-M34 HydrophobicContact CD1-CE 4.25Å; L4-M34 HydrophobicContact CD2-CE 4Å; F29-M34 HydrophobicContact CD2-CG 4.39Å; F29-M34 HydrophobicContact CD2-SD 4.08Å; F29-M34 HydrophobicContact CE2-CE 3.87Å; F29-M34 HydrophobicContact CE2-CG 3.58Å; F29-M34 HydrophobicContact CE2-SD 3.66Å; F29-M34 HydrophobicContact CZ-CG 3.8Å; F29-M34 HydrophobicContact CZ-SD 4.48Å; M34-Y50 WeakPolarHBondContact O-CA 3.34Å; M34-I51 HydrophobicContact CB-CG2 4Å; M34-I51 PolarHBondContact N-O 2.76Å; M34-I51 PolarHBondContact O-N 3.02Å; M34-L79 HydrophobicContact CB-CD1 3.61Å; M34-L79 HydrophobicContact CB-CD2 3.81Å; M34-L79 HydrophobicContact CB-CG 4.26Å; M34-L79 HydrophobicContact CE-CD2 4.36Å; M34-L79 HydrophobicContact CG-CD1 4.28Å; M34-R98 HydrophobicContact CE-CB 4.01Å; M34-R98 HydrophobicContact SD-CB 3.59Å; M34-R98 VanDerWaalsContact SD-CB 3.59Å
35S97.4Very high95.8Very high3 Ų348.6 Ų48.62%0.02131%0.31CS..EExtended strand (participates in β ladder)trans-134.6153.8178.3-77.90000112.1W47 S49 C96 A97S35-W47 PolarHBondContact OG-NE1 2.98Å; S35-S49 WeakPolarHBondContact CA-O 3.34Å; S35-S49 VanDerWaalsContact CB-O 3.24Å; S35-S49 WeakPolarHBondContact CB-O 3.35Å; S35-S49 PolarHBondContact OG-O 3.32Å; S35-C96 WeakPolarHBondContact O-CA 3.23Å; S35-A97 PolarHBondContact N-O 2.87Å; S35-A97 PolarHBondContact O-N 3.1Å
36W98.4Very high95.7Very high0 Ų049.1 Ų49.10%031%0.306CS..EExtended strand (participates in β ladder)trans-104.1138.6161-75.497.1000109.4E6 L20 C22 V48 S49 L79 L81 Y95 C96E6-W36 HydrophobicContact CB-CH2 4.38Å; E6-W36 HydrophobicContact CG-CH2 3.84Å; E6-W36 HydrophobicContact CG-CZ3 3.8Å; L20-W36 HydrophobicContact CB-CH2 3.71Å; L20-W36 HydrophobicContact CB-CZ2 3.89Å; L20-W36 HydrophobicContact CB-CZ3 4.27Å; L20-W36 HydrophobicContact CD1-CE3 4.28Å; L20-W36 HydrophobicContact CD1-CH2 4.25Å; L20-W36 HydrophobicContact CD1-CZ3 3.95Å; C22-W36 HydrophobicContact CB-CH2 3.86Å; C22-W36 HydrophobicContact CB-CZ2 3.8Å; W36-V48 HydrophobicContact CB-CB 4.16Å; W36-V48 WeakPolarHBondContact O-CA 3.32Å; W36-V48 WeakPolarHBondContact O-CB 3.28Å; W36-V48 PolarHBondContact O-N 2.99Å; W36-S49 PolarHBondContact N-O 2.93Å; W36-S49 PolarHBondContact O-N 3.43Å; W36-L79 HydrophobicContact CG-CD2 4.44Å; W36-L79 HydrophobicContact CZ2-CD2 4.43Å; W36-L79 VanDerWaalsContact NE1-CD2 3.32Å; W36-L81 HydrophobicContact CB-CD2 4.13Å; W36-L81 HydrophobicContact CD2-CB 4.22Å; W36-L81 HydrophobicContact CD2-CD2 4.28Å; W36-L81 HydrophobicContact CG-CB 4.18Å; W36-L81 HydrophobicContact CG-CD1 4.48Å; W36-L81 HydrophobicContact CG-CD2 3.94Å; W36-L81 HydrophobicContact CG-CG 4.45Å; W36-L81 HydrophobicContact CZ2-CB 4.45Å; W36-Y95 WeakPolarHBondContact CA-O 3.48Å; W36-C96 HydrophobicContact CD2-CB 4.36Å; W36-C96 HydrophobicContact CE3-CB 4.23Å; W36-C96 HydrophobicContact CH2-CB 4.17Å; W36-C96 HydrophobicContact CZ2-CB 4.29Å; W36-C96 HydrophobicContact CZ3-CB 4.14Å
37I98.3Very high95.8Very high4 Ų450.8 Ų50.82%0.02130%0.296CS..EExtended strand (participates in β ladder)trans-132.5144179.2-56.791.7000105.8L45 E46 Y94 Y95 A97 M112 W115I37-L45 HydrophobicContact CG2-CB 3.94Å; I37-L45 HydrophobicContact CG2-CD2 3.95Å; I37-L45 HydrophobicContact CG2-CG 4.48Å; I37-E46 CarbonylContact C-O 3.59Å; I37-E46 WeakPolarHBondContact CA-O 3.5Å; I37-E46 WeakPolarHBondContact CG2-O 3.4Å; I37-Y94 CarbonylContact O-C 3.53Å; I37-Y94 WeakPolarHBondContact O-CA 3.36Å; I37-Y95 PolarHBondContact N-O 3.05Å; I37-Y95 PolarHBondContact O-N 3.31Å; I37-A97 HydrophobicContact CD1-CB 3.59Å; I37-M112 HydrophobicContact CD1-CE 3.91Å; I37-M112 HydrophobicContact CD1-SD 3.53Å; I37-M112 VanDerWaalsContact CD1-SD 3.53Å; I37-M112 HydrophobicContact CG1-CE 4.08Å; I37-M112 HydrophobicContact CG1-SD 3.97Å; I37-W115 HydrophobicContact CB-CH2 3.88Å; I37-W115 HydrophobicContact CB-CZ3 3.66Å; I37-W115 HydrophobicContact CD1-CE3 4.47Å; I37-W115 HydrophobicContact CD1-CH2 3.78Å; I37-W115 HydrophobicContact CD1-CZ2 4.45Å; I37-W115 HydrophobicContact CD1-CZ3 3.8Å; I37-W115 HydrophobicContact CG1-CH2 3.66Å; I37-W115 HydrophobicContact CG1-CZ3 3.86Å; I37-W115 HydrophobicContact CG2-CH2 3.74Å; I37-W115 HydrophobicContact CG2-CZ3 3.73Å
38R98.1Very high96Very high13 Ų1349.4 Ų49.45%0.04929%0.29CS..EExtended strand (participates in β ladder)trans-125.5155.7175.973.7-179.5-177.9-176.51.6111.5E46 V48 D90 A92 V93 Y94R38-E46 HydrophobicContact CG-CB 4.07Å; R38-E46 IonicContact CZ-OE2 3.6Å; R38-E46 PolarHBondContact N-O 3.11Å; R38-E46 IonicContact NE-OE2 3.06Å; R38-E46 PolarHBondContact NE-OE2 2.69Å; R38-E46 IonicContact NH2-OE2 3.21Å; R38-E46 PolarHBondContact NH2-OE2 2.78Å; R38-E46 PolarHBondContact O-N 2.91Å; R38-V48 HydrophobicContact CB-CG2 3.8Å; R38-V48 HydrophobicContact CG-CG2 3.61Å; R38-D90 IonicContact CZ-OD1 4Å; R38-D90 IonicContact NH1-OD1 2.85Å; R38-D90 PolarHBondContact NH1-OD1 3.05Å; R38-A92 HydrophobicContact CB-CB 3.84Å; R38-A92 HydrophobicContact CG-CB 4.22Å; R38-V93 CarbonylContact C-O 3.39Å; R38-V93 WeakPolarHBondContact CA-O 3.27Å; R38-Y94 HydrophobicContact CB-CD1 3.86Å; R38-Y94 HydrophobicContact CB-CD2 4.31Å; R38-Y94 HydrophobicContact CB-CE1 3.8Å; R38-Y94 HydrophobicContact CB-CE2 4.24Å; R38-Y94 HydrophobicContact CB-CG 4.12Å; R38-Y94 HydrophobicContact CG-CE1 4.49Å; R38-Y94 PolarHBondContact NH1-OH 3.08Å
39Q98.4Very high96.2Very high72 Ų7245.6 Ų45.634%0.33627%0.267SS..EExtended strand (participates in β ladder)trans-132.2109.2171.6-168.9177.422.600109.5K43 L45 A92 V93 Y95Q39-K43 WeakPolarHBondContact CG-O 3.47Å; Q39-K43 PolarHBondContact NE2-O 2.99Å; Q39-L45 HydrophobicContact CB-CD2 4.02Å; Q39-L45 HydrophobicContact CG-CD2 4.47Å; Q39-A92 WeakPolarHBondContact O-CA 3.39Å; Q39-A92 WeakPolarHBondContact O-CB 3.49Å; Q39-V93 PolarHBondContact N-O 2.88Å; Q39-V93 PolarHBondContact O-N 2.95Å; Q39-Y95 HydrophobicContact CB-CE2 3.91Å
40A97.5Very high96.2Very high12 Ų1247 Ų4710%0.09927%0.272CS..  trans-75.5153.2171.400000110.4G42 K43 A92A40-G42 PolarHBondContact O-N 2.83Å; A40-K43 HydrophobicContact CB-CB 4.18Å; A40-K43 HydrophobicContact CB-CD 4.01Å; A40-K43 HydrophobicContact CB-CG 4.16Å; A40-K43 PolarHBondContact O-N 3.41Å; A40-A92 HydrophobicContact CB-CB 4.37Å
41P95Very high96.3Very high111 Ų11145 Ų4572%0.72126%0.258SS*.THydrogen-bonded Turntrans-53.4128.4176.9-25.634.4000111.9K43P41-K43 PolarHBondContact O-N 2.85Å
42G95.5Very high96.4Very high95 Ų9540.8 Ų40.898%0.97924%0.235SC*.THydrogen-bonded Turntrans72.37.1-179.200000115.4A40A40-G42 PolarHBondContact O-N 2.83Å
43K95.3Very high96.4Very high121 Ų12139.9 Ų39.953%0.52624%0.235SC..  trans-112.5162.9177-62.2-163.1-177.5175.90112.5Q39 A40 P41Q39-K43 WeakPolarHBondContact CG-O 3.47Å; Q39-K43 PolarHBondContact NE2-O 2.99Å; A40-K43 HydrophobicContact CB-CB 4.18Å; A40-K43 HydrophobicContact CB-CD 4.01Å; A40-K43 HydrophobicContact CB-CG 4.16Å; A40-K43 PolarHBondContact O-N 3.41Å; P41-K43 PolarHBondContact O-N 2.85Å
44G95.4Very high96.4Very high51 Ų5142 Ų4253%0.52626%0.255SS..  trans-71.6177.5169.200000112.7
45L96.3Very high96.3Very high101 Ų10144.6 Ų44.653%0.52927%0.273SS..EExtended strand (participates in β ladder)trans-69.8128.8172.9-67.6165.7000110.1I37 Q39 Y95 W115I37-L45 HydrophobicContact CG2-CB 3.94Å; I37-L45 HydrophobicContact CG2-CD2 3.95Å; I37-L45 HydrophobicContact CG2-CG 4.48Å; Q39-L45 HydrophobicContact CB-CD2 4.02Å; Q39-L45 HydrophobicContact CG-CD2 4.47Å; L45-Y95 HydrophobicContact CD2-CD2 4.27Å; L45-Y95 HydrophobicContact CD2-CE2 4.14Å; L45-W115 HydrophobicContact CD1-CH2 4.21Å; L45-W115 HydrophobicContact CD2-CZ3 4.35Å
46E96.7Very high96.2Very high62 Ų6250.6 Ų50.629%0.2931%0.305SS..EExtended strand (participates in β ladder)trans-115.1121.5177.1-66.9178.6-177.900109.4I37 R38I37-E46 CarbonylContact C-O 3.59Å; I37-E46 WeakPolarHBondContact CA-O 3.5Å; I37-E46 WeakPolarHBondContact CG2-O 3.4Å; R38-E46 HydrophobicContact CG-CB 4.07Å; R38-E46 IonicContact CZ-OE2 3.6Å; R38-E46 PolarHBondContact N-O 3.11Å; R38-E46 IonicContact NE-OE2 3.06Å; R38-E46 PolarHBondContact NE-OE2 2.69Å; R38-E46 IonicContact NH2-OE2 3.21Å; R38-E46 PolarHBondContact NH2-OE2 2.78Å; R38-E46 PolarHBondContact O-N 2.91Å
47W96.6Very high96.1Very high91 Ų9156.7 Ų56.735%0.34533%0.329SS..EExtended strand (participates in β ladder)trans-65.3136.8171.7175.585.1000110.7S35 S49 N59 A61S35-W47 PolarHBondContact OG-NE1 2.98Å; W47-S49 VanDerWaalsContact CZ2-C 3.4Å; W47-S49 PolarHBondContact NE1-O 3.42Å; W47-S49 VanDerWaalsContact NE1-O 3.14Å; W47-N59 VanDerWaalsContact CH2-C 3.49Å; W47-N59 HydrophobicContact CH2-CB 3.88Å; W47-N59 HydrophobicContact CZ2-CB 4.23Å; W47-A61 HydrophobicContact CE3-CB 3.96Å; W47-A61 HydrophobicContact CZ3-CB 4.02Å; W47-A61 VanDerWaalsContact O-CB 3.32Å; W47-A61 WeakPolarHBondContact O-CB 3.44Å
48V98Very high96Very high1 Ų158.9 Ų58.91%0.00634%0.343CS..EExtended strand (participates in β ladder)trans-110.4-50.8-175.5177.90000111.4W36 R38 Y60 A61 V64 F68 L81 Y94W36-V48 HydrophobicContact CB-CB 4.16Å; W36-V48 WeakPolarHBondContact O-CA 3.32Å; W36-V48 WeakPolarHBondContact O-CB 3.28Å; W36-V48 PolarHBondContact O-N 2.99Å; R38-V48 HydrophobicContact CB-CG2 3.8Å; R38-V48 HydrophobicContact CG-CG2 3.61Å; V48-Y60 WeakPolarHBondContact O-CA 3.2Å; V48-A61 PolarHBondContact O-N 2.79Å; V48-V64 HydrophobicContact CG1-CG1 4.36Å; V48-V64 HydrophobicContact CG1-CG2 3.95Å; V48-F68 HydrophobicContact CG1-CD2 3.91Å; V48-F68 HydrophobicContact CG1-CE2 4.31Å; V48-L81 HydrophobicContact CG1-CD2 4.17Å; V48-Y94 HydrophobicContact CG2-CE1 4.2Å
49S97.8Very high95.9Very high0 Ų061.4 Ų61.40%036%0.357CS..EExtended strand (participates in β ladder)trans-161.2164.7-176.759.90000113S35 W36 W47 N59S35-S49 WeakPolarHBondContact CA-O 3.34Å; S35-S49 VanDerWaalsContact CB-O 3.24Å; S35-S49 WeakPolarHBondContact CB-O 3.35Å; S35-S49 PolarHBondContact OG-O 3.32Å; W36-S49 PolarHBondContact N-O 2.93Å; W36-S49 PolarHBondContact O-N 3.43Å; W47-S49 VanDerWaalsContact CZ2-C 3.4Å; W47-S49 PolarHBondContact NE1-O 3.42Å; W47-S49 VanDerWaalsContact NE1-O 3.14Å; S49-N59 CarbonylContact C-O 3.58Å; S49-N59 WeakPolarHBondContact CA-O 3.06Å; S49-N59 WeakPolarHBondContact CB-O 3.46Å
50Y95.1Very high95.9Very high30 Ų3059.8 Ų59.812%0.11835%0.348CS..EExtended strand (participates in β ladder)trans-144145.4-177.1167.5-93.8000111.1Y33 M34 T52 Y57 T58 N59Y33-Y50 AromaticContact CD2-CE2 3.77Å; Y33-Y50 HydrophobicContact CD2-CE2 3.77Å; Y33-Y50 AromaticContact CD2-CZ 3.64Å; Y33-Y50 WeakPolarHBondContact CD2-OH 3.33Å; Y33-Y50 WeakPolarHBondContact CE2-OH 3.26Å; Y33-Y50 AromaticContact CG-CE2 3.82Å; Y33-Y50 HydrophobicContact CG-CE2 3.82Å; Y33-Y50 AromaticContact CG-CZ 3.77Å; M34-Y50 WeakPolarHBondContact O-CA 3.34Å; Y50-T52 HydrophobicContact CE1-CG2 3.76Å; Y50-T52 WeakPolarHBondContact OH-CG2 3.48Å; Y50-Y57 HydrophobicContact CD1-CD1 4.17Å; Y50-Y57 HydrophobicContact CD1-CE1 4.18Å; Y50-Y57 AromaticContact CE1-CD1 3.85Å; Y50-Y57 HydrophobicContact CE1-CD1 3.85Å; Y50-Y57 HydrophobicContact CE1-CE1 4.09Å; Y50-T58 WeakPolarHBondContact O-CA 3.16Å; Y50-T58 WeakPolarHBondContact O-CB 3.28Å; Y50-N59 PolarHBondContact N-O 3.19Å; Y50-N59 PolarHBondContact O-N 3.34Å
51I96.3Very high95.9Very high4 Ų460 Ų602%0.02135%0.35CS..EExtended strand (participates in β ladder)trans-139.6134.9173.1-170.6160.4000111.1M34 T58 I70 R72 L79M34-I51 HydrophobicContact CB-CG2 4Å; M34-I51 PolarHBondContact N-O 2.76Å; M34-I51 PolarHBondContact O-N 3.02Å; I51-T58 HydrophobicContact CB-CG2 4.02Å; I51-T58 HydrophobicContact CD1-CG2 3.78Å; I51-T58 HydrophobicContact CG1-CG2 3.71Å; I51-I70 HydrophobicContact CB-CD1 3.96Å; I51-I70 HydrophobicContact CB-CG1 4.3Å; I51-I70 HydrophobicContact CB-CG2 4.1Å; I51-I70 HydrophobicContact CG2-CD1 3.63Å; I51-I70 HydrophobicContact CG2-CG1 4.07Å; I51-R72 HydrophobicContact CD1-CB 4.34Å; I51-R72 HydrophobicContact CD1-CG 3.81Å; I51-R72 HydrophobicContact CG1-CG 4.35Å; I51-L79 HydrophobicContact CG2-CD1 3.59Å
52T94.7Very high96Very high10 Ų1061.4 Ų61.46%0.06135%0.351CS..  trans-69.7166.9174.247.80000112.4Y33 Y50 S54 S55 N56 Y57 R72Y33-T52 HydrophobicContact CD1-CG2 4.44Å; Y33-T52 HydrophobicContact CE1-CG2 4.13Å; Y50-T52 HydrophobicContact CE1-CG2 3.76Å; Y50-T52 WeakPolarHBondContact OH-CG2 3.48Å; T52-S54 VanDerWaalsContact C-N 3.29Å; T52-S54 PolarHBondContact O-N 3.02Å; T52-S55 PolarHBondContact O-N 3.25Å; T52-S55 PolarHBondContact OG1-N 2.94Å; T52-N56 PolarHBondContact OG1-OD1 3.12Å; T52-N56 VanDerWaalsContact OG1-OD1 3.06Å; T52-Y57 HydrophobicContact CG2-CD1 4.18Å; T52-Y57 PolarHBondContact N-O 2.95Å; T52-Y57 VanDerWaalsContact N-O 3.14Å; T52-Y57 PolarHBondContact OG1-N 3.04Å; T52-Y57 PolarHBondContact OG1-O 3.31Å; T52-Y57 VanDerWaalsContact OG1-O 3.04Å; T52-R72 VanDerWaalsContact O-CD 3.31Å; T52-R72 WeakPolarHBondContact O-CD 3.39Å; T52-R72 PolarHBondContact O-NH1 3.47Å
53S93.9Very high96.1Very high25 Ų2559.8 Ų59.818%0.17533%0.325CS..THydrogen-bonded Turntrans-58.6-39.7175.6440000113.3S30 Y33 R72 N74S30-S53 WeakPolarHBondContact O-CB 3.47Å; Y33-S53 VanDerWaalsContact CD1-N 3.35Å; S53-R72 VanDerWaalsContact CA-NH1 3.27Å; S53-N74 PolarHBondContact O-ND2 3.05Å
54S92.9Very high96.2Very high75 Ų7554 Ų5452%0.52430%0.3SS..THydrogen-bonded Turntrans-84.4-3.8179.139.40000114.4T52 N56T52-S54 VanDerWaalsContact C-N 3.29Å; T52-S54 PolarHBondContact O-N 3.02Å; S54-N56 PolarHBondContact O-N 3.09Å; S54-N56 PolarHBondContact OG-OD1 2.98Å
55S95.1Very high96.2Very high55 Ų5558 Ų5839%0.38530%0.303SS..SBendtrans58.56.1-175.2-52.10000115.8T52 Y57 R72T52-S55 PolarHBondContact O-N 3.25Å; T52-S55 PolarHBondContact OG1-N 2.94Å; S55-Y57 VanDerWaalsContact C-N 3.26Å; S55-Y57 PolarHBondContact O-N 3.46Å; S55-R72 WeakPolarHBondContact OG-CD 3.12Å; S55-R72 WeakPolarHBondContact OG-CG 3.33Å
56N95.4Very high96.3Very high130 Ų13057.3 Ų57.370%0.69532%0.319SS*.SBendtrans-76.7-14.9-178.366.6-27.9000113.2T52 S54T52-N56 PolarHBondContact OG1-OD1 3.12Å; T52-N56 VanDerWaalsContact OG1-OD1 3.06Å; S54-N56 PolarHBondContact O-N 3.09Å; S54-N56 PolarHBondContact OG-OD1 2.98Å
57Y95.1Very high96.4Very high127 Ų12755.4 Ų55.450%0.49831%0.31SS..  trans-135.9131.1175.8-179.6-96000110.4Y50 T52 S55 N59Y50-Y57 HydrophobicContact CD1-CD1 4.17Å; Y50-Y57 HydrophobicContact CD1-CE1 4.18Å; Y50-Y57 AromaticContact CE1-CD1 3.85Å; Y50-Y57 HydrophobicContact CE1-CD1 3.85Å; Y50-Y57 HydrophobicContact CE1-CE1 4.09Å; T52-Y57 HydrophobicContact CG2-CD1 4.18Å; T52-Y57 PolarHBondContact N-O 2.95Å; T52-Y57 VanDerWaalsContact N-O 3.14Å; T52-Y57 PolarHBondContact OG1-N 3.04Å; T52-Y57 PolarHBondContact OG1-O 3.31Å; T52-Y57 VanDerWaalsContact OG1-O 3.04Å; S55-Y57 VanDerWaalsContact C-N 3.26Å; S55-Y57 PolarHBondContact O-N 3.46Å; Y57-N59 HydrophobicContact CE1-CB 4.12Å
58T96.9Very high96.5Very high51 Ų5151.3 Ų51.331%0.31329%0.294SS..EExtended strand (participates in β ladder)trans-131.2151.2172.558.10000109.7Y50 I51 I70Y50-T58 WeakPolarHBondContact O-CA 3.16Å; Y50-T58 WeakPolarHBondContact O-CB 3.28Å; I51-T58 HydrophobicContact CB-CG2 4.02Å; I51-T58 HydrophobicContact CD1-CG2 3.78Å; I51-T58 HydrophobicContact CG1-CG2 3.71Å; T58-I70 HydrophobicContact CG2-CG2 3.76Å
59N96.4Very high96.5Very high65 Ų6554.6 Ų54.635%0.34831%0.314SS..EExtended strand (participates in β ladder)trans-138.6155.3173.4-162.37.9000110W47 S49 Y50 Y57W47-N59 VanDerWaalsContact CH2-C 3.49Å; W47-N59 HydrophobicContact CH2-CB 3.88Å; W47-N59 HydrophobicContact CZ2-CB 4.23Å; S49-N59 CarbonylContact C-O 3.58Å; S49-N59 WeakPolarHBondContact CA-O 3.06Å; S49-N59 WeakPolarHBondContact CB-O 3.46Å; Y50-N59 PolarHBondContact N-O 3.19Å; Y50-N59 PolarHBondContact O-N 3.34Å; Y57-N59 HydrophobicContact CE1-CB 4.12Å
60Y98.1Very high96.6Very high39 Ų3954.9 Ų54.915%0.15332%0.316CS..EExtended strand (participates in β ladder)trans-138.6146.5-174.7-58.6-89.4000110.6V48 F68 I70V48-Y60 WeakPolarHBondContact O-CA 3.2Å; Y60-F68 VanDerWaalsContact CE1-O 3.23Å; Y60-F68 WeakPolarHBondContact CE1-O 3.5Å; Y60-I70 HydrophobicContact CE1-CB 4.21Å; Y60-I70 HydrophobicContact CE1-CG2 3.89Å; Y60-I70 PolarHBondContact OH-N 3.25Å
61A97.4Very high96.7Very high16 Ų1655.7 Ų55.713%0.13233%0.326CS..  trans-66.7145.8169.500000110.5W47 V48 S63 V64 K65W47-A61 HydrophobicContact CE3-CB 3.96Å; W47-A61 HydrophobicContact CZ3-CB 4.02Å; W47-A61 VanDerWaalsContact O-CB 3.32Å; W47-A61 WeakPolarHBondContact O-CB 3.44Å; V48-A61 PolarHBondContact O-N 2.79Å; A61-S63 PolarHBondContact O-N 2.9Å; A61-S63 VanDerWaalsContact O-N 3.12Å; A61-V64 HydrophobicContact CB-CG2 4.26Å; A61-V64 WeakPolarHBondContact O-CG2 3.04Å; A61-V64 PolarHBondContact O-N 3.46Å; A61-K65 PolarHBondContact O-N 3.38Å
62D97.5Very high96.8Very high141 Ų14156.7 Ų56.775%0.75433%0.329SS*.THydrogen-bonded Turntrans-58.7-30.7-176.7-68.2-34.1000112.7V64D62-V64 PolarHBondContact O-N 2.98Å
63S96.3Very high97Very high60 Ų6058.3 Ų58.342%0.4234%0.338SS..THydrogen-bonded Turntrans-63.7-23.3177.959.80000114.4A61 R67A61-S63 PolarHBondContact O-N 2.9Å; A61-S63 VanDerWaalsContact O-N 3.12Å; S63-R67 PolarHBondContact O-NH2 3.28Å
64V97.9Very high97.2Very high0 Ų060 Ų600%035%0.345CS..THydrogen-bonded Turntrans-121.2-6.4-175.3-58.50000113.5V48 A61 D62 G66 R67 F68V48-V64 HydrophobicContact CG1-CG1 4.36Å; V48-V64 HydrophobicContact CG1-CG2 3.95Å; A61-V64 HydrophobicContact CB-CG2 4.26Å; A61-V64 WeakPolarHBondContact O-CG2 3.04Å; A61-V64 PolarHBondContact O-N 3.46Å; D62-V64 PolarHBondContact O-N 2.98Å; V64-G66 PolarHBondContact O-N 2.95Å; V64-R67 PolarHBondContact O-N 2.88Å; V64-F68 HydrophobicContact CB-CB 4.13Å; V64-F68 HydrophobicContact CB-CD1 4.32Å; V64-F68 HydrophobicContact CB-CD2 3.57Å; V64-F68 HydrophobicContact CB-CE2 3.95Å; V64-F68 HydrophobicContact CB-CG 3.76Å; V64-F68 HydrophobicContact CB-CZ 4.46Å; V64-F68 HydrophobicContact CG1-CD2 3.62Å; V64-F68 HydrophobicContact CG1-CE2 3.47Å; V64-F68 VanDerWaalsContact CG1-CE2 3.47Å; V64-F68 HydrophobicContact CG1-CG 4.24Å; V64-F68 HydrophobicContact CG1-CZ 3.96Å; V64-F68 HydrophobicContact CG2-CB 4.37Å; V64-F68 HydrophobicContact CG2-CD2 4.09Å; V64-F68 HydrophobicContact CG2-CG 4.41Å; V64-F68 PolarHBondContact O-N 3.21Å
65K96.8Very high97.4Very high136 Ų13661 Ų6159%0.59136%0.358SS*.THydrogen-bonded Turntrans-57.3133.2-178.4-165171.6-174.8174.40110.8A61 R67A61-K65 PolarHBondContact O-N 3.38Å; K65-R67 PolarHBondContact O-N 2.96Å
66G97.5Very high97.5Very high85 Ų8565 Ų6588%0.87637%0.368SS*.THydrogen-bonded Turntrans79.4-6.9-176.200000115.2V64V64-G66 PolarHBondContact O-N 2.95Å
67R98.4Very high97.6Very high23 Ų2361.8 Ų61.89%0.08735%0.351CS..THydrogen-bonded Turntrans-112.3-37.8177.4-62-169.2-58.7115.4-0.4112.6S63 V64 K65 N84 S85 D90S63-R67 PolarHBondContact O-NH2 3.28Å; V64-R67 PolarHBondContact O-N 2.88Å; K65-R67 PolarHBondContact O-N 2.96Å; R67-N84 WeakPolarHBondContact CB-O 3.42Å; R67-N84 WeakPolarHBondContact O-CB 3.5Å; R67-N84 PolarHBondContact O-N 2.72Å; R67-S85 PolarHBondContact NH1-O 2.02Å; R67-D90 IonicContact CZ-OD1 3.95Å; R67-D90 IonicContact CZ-OD2 3.34Å; R67-D90 IonicContact NH1-OD1 3.95Å; R67-D90 IonicContact NH1-OD2 2.69Å; R67-D90 PolarHBondContact NH1-OD2 2.91Å; R67-D90 IonicContact NH2-OD1 2.99Å; R67-D90 PolarHBondContact NH2-OD1 2.85Å; R67-D90 IonicContact NH2-OD2 3.11Å; R67-D90 PolarHBondContact NH2-OD2 3.05Å; R67-D90 VanDerWaalsContact NH2-OD2 3.11Å
68F98.6Very high97.7Very high4 Ų456.5 Ų56.52%0.01833%0.332CS..EExtended strand (participates in β ladder)trans-105.7146.6-177.3-66.59.8000110.9V48 Y60 V64 L81 Q82 M83 L86 D90 Y94V48-F68 HydrophobicContact CG1-CD2 3.91Å; V48-F68 HydrophobicContact CG1-CE2 4.31Å; Y60-F68 VanDerWaalsContact CE1-O 3.23Å; Y60-F68 WeakPolarHBondContact CE1-O 3.5Å; V64-F68 HydrophobicContact CB-CB 4.13Å; V64-F68 HydrophobicContact CB-CD1 4.32Å; V64-F68 HydrophobicContact CB-CD2 3.57Å; V64-F68 HydrophobicContact CB-CE2 3.95Å; V64-F68 HydrophobicContact CB-CG 3.76Å; V64-F68 HydrophobicContact CB-CZ 4.46Å; V64-F68 HydrophobicContact CG1-CD2 3.62Å; V64-F68 HydrophobicContact CG1-CE2 3.47Å; V64-F68 VanDerWaalsContact CG1-CE2 3.47Å; V64-F68 HydrophobicContact CG1-CG 4.24Å; V64-F68 HydrophobicContact CG1-CZ 3.96Å; V64-F68 HydrophobicContact CG2-CB 4.37Å; V64-F68 HydrophobicContact CG2-CD2 4.09Å; V64-F68 HydrophobicContact CG2-CG 4.41Å; V64-F68 PolarHBondContact O-N 3.21Å; F68-L81 HydrophobicContact CB-CD1 4.21Å; F68-L81 HydrophobicContact CD2-CD2 4.06Å; F68-L81 HydrophobicContact CD2-CG 4.43Å; F68-Q82 CarbonylContact C-O 3.56Å; F68-Q82 VanDerWaalsContact CA-O 3.23Å; F68-Q82 WeakPolarHBondContact CA-O 3.44Å; F68-M83 HydrophobicContact CD1-CB 3.93Å; F68-M83 HydrophobicContact CD1-CG 4.06Å; F68-M83 HydrophobicContact CD2-CG 3.94Å; F68-M83 HydrophobicContact CE1-CB 3.8Å; F68-M83 HydrophobicContact CE1-CE 4.48Å; F68-M83 HydrophobicContact CE1-CG 4.04Å; F68-M83 HydrophobicContact CE2-CE 3.89Å; F68-M83 HydrophobicContact CE2-CG 3.9Å; F68-M83 HydrophobicContact CE2-SD 4.42Å; F68-M83 HydrophobicContact CG-CB 4.41Å; F68-M83 HydrophobicContact CG-CG 4.05Å; F68-M83 HydrophobicContact CZ-CB 4.13Å; F68-M83 HydrophobicContact CZ-CE 3.72Å; F68-M83 HydrophobicContact CZ-CG 3.97Å; F68-L86 HydrophobicContact CE1-CD2 3.8Å; F68-L86 HydrophobicContact CZ-CD2 3.68Å; F68-D90 HydrophobicContact CZ-CB 4.26Å; F68-Y94 HydrophobicContact CE2-CE1 4.26Å
69T98.7Very high97.8Very high71 Ų7154 Ų5444%0.43632%0.317SS..EExtended strand (participates in β ladder)trans-132.7116.9178.5-52.30000109.8Q82T69-Q82 PolarHBondContact N-O 2.86Å; T69-Q82 PolarHBondContact O-N 2.94Å
70I98.7Very high97.9Very high6 Ų652.8 Ų52.83%0.03131%0.308CS..EExtended strand (participates in β ladder)trans-86.7139.2174-167.4174.8000109.3I51 T58 Y60 L79 Y80 L81I51-I70 HydrophobicContact CB-CD1 3.96Å; I51-I70 HydrophobicContact CB-CG1 4.3Å; I51-I70 HydrophobicContact CB-CG2 4.1Å; I51-I70 HydrophobicContact CG2-CD1 3.63Å; I51-I70 HydrophobicContact CG2-CG1 4.07Å; T58-I70 HydrophobicContact CG2-CG2 3.76Å; Y60-I70 HydrophobicContact CE1-CB 4.21Å; Y60-I70 HydrophobicContact CE1-CG2 3.89Å; Y60-I70 PolarHBondContact OH-N 3.25Å; I70-L79 HydrophobicContact CD1-CD1 3.98Å; I70-L79 HydrophobicContact CG1-CD1 4.01Å; I70-Y80 WeakPolarHBondContact CA-O 3.32Å; I70-Y80 WeakPolarHBondContact CG1-O 3.1Å; I70-L81 HydrophobicContact CB-CD1 4.17Å
71S98.6Very high98Very high47 Ų4750.9 Ų50.933%0.32930%0.301SS..EExtended strand (participates in β ladder)trans-146.5163.3172.562.20000110.7Y80S71-Y80 PolarHBondContact N-O 2.98Å; S71-Y80 PolarHBondContact O-N 3.34Å
72R98.4Very high98Very high25 Ų2552.9 Ų52.99%0.09431%0.307CS..EExtended strand (participates in β ladder)trans-141153.4-179.666.8-177-70.1158.91.9111.2F29 Y32 I51 T52 S53 S55 N74 S78 L79F29-R72 HydrophobicContact CE1-CB 4.15Å; F29-R72 HydrophobicContact CZ-CB 4.3Å; F29-R72 PolarHBondContact O-NH2 2.92Å; Y32-R72 PolarHBondContact O-NH1 3.28Å; I51-R72 HydrophobicContact CD1-CB 4.34Å; I51-R72 HydrophobicContact CD1-CG 3.81Å; I51-R72 HydrophobicContact CG1-CG 4.35Å; T52-R72 VanDerWaalsContact O-CD 3.31Å; T52-R72 WeakPolarHBondContact O-CD 3.39Å; T52-R72 PolarHBondContact O-NH1 3.47Å; S53-R72 VanDerWaalsContact CA-NH1 3.27Å; S55-R72 WeakPolarHBondContact OG-CD 3.12Å; S55-R72 WeakPolarHBondContact OG-CG 3.33Å; R72-N74 PolarHBondContact NE-OD1 3.33Å; R72-N74 PolarHBondContact NH2-OD1 2.99Å; R72-S78 CarbonylContact C-O 3.51Å; R72-S78 WeakPolarHBondContact CA-O 3.35Å; R72-L79 HydrophobicContact CB-CD1 4.11Å
73D98.1Very high98.1Very high43 Ų4346.2 Ų46.223%0.2327%0.271CS..EExtended strand (participates in β ladder)trans-126.5107.6172.2-175.4-25.2000108.3A75 K76 N77 S78 Y80D73-A75 VanDerWaalsContact C-N 3.35Å; D73-A75 WeakPolarHBondContact OD1-CB 3.35Å; D73-A75 PolarHBondContact OD1-N 3.16Å; D73-K76 HydrophobicContact CB-CB 4.16Å; D73-K76 PolarHBondContact O-N 3.14Å; D73-K76 PolarHBondContact OD1-N 3.27Å; D73-K76 VanDerWaalsContact OD1-N 3.09Å; D73-K76 WeakPolarHBondContact OD2-CD 3.01Å; D73-K76 WeakPolarHBondContact OD2-CE 3.24Å; D73-K76 WeakPolarHBondContact OD2-CG 3.48Å; D73-K76 IonicContact OD2-NZ 3.55Å; D73-N77 PolarHBondContact O-N 3.04Å; D73-S78 PolarHBondContact N-O 3.06Å; D73-S78 PolarHBondContact O-N 2.88Å; D73-Y80 HydrophobicContact CB-CE2 4.01Å
74N97.4Very high98.2Very high62 Ų6246 Ų4633%0.33227%0.265SS..THydrogen-bonded Turntrans-72.1-28.5-177.8-72.5-17.6000112.7F29 S53 R72 K76 N77F29-N74 WeakPolarHBondContact CD1-OD1 3.21Å; S53-N74 PolarHBondContact O-ND2 3.05Å; R72-N74 PolarHBondContact NE-OD1 3.33Å; R72-N74 PolarHBondContact NH2-OD1 2.99Å; N74-K76 VanDerWaalsContact C-N 3.3Å; N74-N77 PolarHBondContact O-OD1 2.91Å
75A97.2Very high98.2Very high96 Ų9649.2 Ų49.279%0.79329%0.288SS*.THydrogen-bonded Turntrans-71.9-30.4177.500000111.3D73D73-A75 VanDerWaalsContact C-N 3.35Å; D73-A75 WeakPolarHBondContact OD1-CB 3.35Å; D73-A75 PolarHBondContact OD1-N 3.16Å
76K97.6Very high98.3Very high139 Ų13942.8 Ų42.860%0.60426%0.26SS*.THydrogen-bonded Turntrans-94.7-4.6178-62-177.6-167.8165.20114.4D73 N74 S78D73-K76 HydrophobicContact CB-CB 4.16Å; D73-K76 PolarHBondContact O-N 3.14Å; D73-K76 PolarHBondContact OD1-N 3.27Å; D73-K76 VanDerWaalsContact OD1-N 3.09Å; D73-K76 WeakPolarHBondContact OD2-CD 3.01Å; D73-K76 WeakPolarHBondContact OD2-CE 3.24Å; D73-K76 WeakPolarHBondContact OD2-CG 3.48Å; D73-K76 IonicContact OD2-NZ 3.55Å; N74-K76 VanDerWaalsContact C-N 3.3Å; K76-S78 PolarHBondContact O-N 3.4Å; K76-S78 PolarHBondContact O-OG 3.42Å
77N97.8Very high98.3Very high61 Ų6145.1 Ų45.133%0.32624%0.243SC..THydrogen-bonded Turntrans52.542.1-170.8-58-44.4000112.4A24 F29 D73 N74A24-N77 HydrophobicContact CB-CB 4.33Å; A24-N77 WeakPolarHBondContact CB-O 3.15Å; A24-N77 PolarHBondContact N-O 3.3Å; A24-N77 WeakPolarHBondContact O-CB 3.29Å; F29-N77 HydrophobicContact CB-CB 3.88Å; F29-N77 VanDerWaalsContact CB-OD1 3.26Å; F29-N77 WeakPolarHBondContact CB-OD1 3.43Å; F29-N77 HydrophobicContact CG-CB 4.18Å; D73-N77 PolarHBondContact O-N 3.04Å; N74-N77 PolarHBondContact O-OD1 2.91Å
78S98.3Very high98.2Very high16 Ų1646.7 Ų46.711%0.11226%0.261CS..EExtended strand (participates in β ladder)trans-123.4137.8-172.6-63.20000112.7C22 R72 D73 K76 Y80C22-S78 WeakPolarHBondContact O-CA 3.39Å; R72-S78 CarbonylContact C-O 3.51Å; R72-S78 WeakPolarHBondContact CA-O 3.35Å; D73-S78 PolarHBondContact N-O 3.06Å; D73-S78 PolarHBondContact O-N 2.88Å; K76-S78 PolarHBondContact O-N 3.4Å; K76-S78 PolarHBondContact O-OG 3.42Å; S78-Y80 VanDerWaalsContact CB-CZ 3.5Å; S78-Y80 VanDerWaalsContact CB-OH 3.24Å; S78-Y80 WeakPolarHBondContact CB-OH 3.5Å
79L98.7Very high98.1Very high0 Ų052.6 Ų52.60%029%0.288CS..EExtended strand (participates in β ladder)trans-105.7146.3169.5-172.171.7000109.6S21 C22 F29 M34 W36 I51 I70 R72 C96S21-L79 CarbonylContact C-O 3.52Å; S21-L79 VanDerWaalsContact CA-O 3.27Å; S21-L79 WeakPolarHBondContact CA-O 3.47Å; C22-L79 HydrophobicContact CB-CB 4.15Å; C22-L79 PolarHBondContact N-O 3Å; C22-L79 PolarHBondContact O-N 3.21Å; F29-L79 HydrophobicContact CZ-CB 4.19Å; M34-L79 HydrophobicContact CB-CD1 3.61Å; M34-L79 HydrophobicContact CB-CD2 3.81Å; M34-L79 HydrophobicContact CB-CG 4.26Å; M34-L79 HydrophobicContact CE-CD2 4.36Å; M34-L79 HydrophobicContact CG-CD1 4.28Å; W36-L79 HydrophobicContact CG-CD2 4.44Å; W36-L79 HydrophobicContact CZ2-CD2 4.43Å; W36-L79 VanDerWaalsContact NE1-CD2 3.32Å; I51-L79 HydrophobicContact CG2-CD1 3.59Å; I70-L79 HydrophobicContact CD1-CD1 3.98Å; I70-L79 HydrophobicContact CG1-CD1 4.01Å; R72-L79 HydrophobicContact CB-CD1 4.11Å; L79-C96 HydrophobicContact CD2-CB 3.99Å
80Y98.8Very high98.1Very high38 Ų3849.3 Ų49.315%0.14927%0.268CS..EExtended strand (participates in β ladder)trans-133.7150.1178.1-52.1-82.4000111.4L20 I70 S71 D73 S78L20-Y80 CarbonylContact O-C 3.46Å; L20-Y80 VanDerWaalsContact O-CA 3.24Å; L20-Y80 WeakPolarHBondContact O-CA 3.49Å; I70-Y80 WeakPolarHBondContact CA-O 3.32Å; I70-Y80 WeakPolarHBondContact CG1-O 3.1Å; S71-Y80 PolarHBondContact N-O 2.98Å; S71-Y80 PolarHBondContact O-N 3.34Å; D73-Y80 HydrophobicContact CB-CE2 4.01Å; S78-Y80 VanDerWaalsContact CB-CZ 3.5Å; S78-Y80 VanDerWaalsContact CB-OH 3.24Å; S78-Y80 WeakPolarHBondContact CB-OH 3.5Å
81L98.9Very high98.1Very high0 Ų050.8 Ų50.80%028%0.277CS..EExtended strand (participates in β ladder)trans-130.2106.3168.4-169.666.9000108.7R19 L20 W36 V48 F68 I70 M83 Y94R19-L81 WeakPolarHBondContact CA-O 3.48Å; L20-L81 HydrophobicContact CB-CB 4.21Å; L20-L81 HydrophobicContact CD1-CD2 4.43Å; L20-L81 PolarHBondContact N-O 2.91Å; L20-L81 PolarHBondContact O-N 2.94Å; W36-L81 HydrophobicContact CB-CD2 4.13Å; W36-L81 HydrophobicContact CD2-CB 4.22Å; W36-L81 HydrophobicContact CD2-CD2 4.28Å; W36-L81 HydrophobicContact CG-CB 4.18Å; W36-L81 HydrophobicContact CG-CD1 4.48Å; W36-L81 HydrophobicContact CG-CD2 3.94Å; W36-L81 HydrophobicContact CG-CG 4.45Å; W36-L81 HydrophobicContact CZ2-CB 4.45Å; V48-L81 HydrophobicContact CG1-CD2 4.17Å; F68-L81 HydrophobicContact CB-CD1 4.21Å; F68-L81 HydrophobicContact CD2-CD2 4.06Å; F68-L81 HydrophobicContact CD2-CG 4.43Å; I70-L81 HydrophobicContact CB-CD1 4.17Å; L81-M83 HydrophobicContact CD2-CG 3.92Å; L81-M83 HydrophobicContact CD2-SD 3.98Å; L81-M83 HydrophobicContact CG-CG 3.87Å; L81-M83 HydrophobicContact CG-SD 4.43Å; L81-Y94 HydrophobicContact CD2-CD1 4.26Å; L81-Y94 HydrophobicContact CD2-CE1 4.31Å
82Q98.8Very high98.1Very high58 Ų5848.7 Ų48.727%0.27126%0.263SS..EExtended strand (participates in β ladder)trans-77.1123.3167.9-177.461.936.800108L18 F68 T69 N84L18-Q82 PolarHBondContact O-NE2 3.11Å; F68-Q82 CarbonylContact C-O 3.56Å; F68-Q82 VanDerWaalsContact CA-O 3.23Å; F68-Q82 WeakPolarHBondContact CA-O 3.44Å; T69-Q82 PolarHBondContact N-O 2.86Å; T69-Q82 PolarHBondContact O-N 2.94Å; Q82-N84 PolarHBondContact NE2-OD1 2.78Å
83M98.6Very high98.1Very high0 Ų049.5 Ų49.50%027%0.27CS..EExtended strand (participates in β ladder)trans-116.8107.7-177.7-64.716762.400108.3S17 L18 L20 F68 L81 L86 Y94 V121S17-M83 CarbonylContact C-O 3.45Å; S17-M83 WeakPolarHBondContact CA-O 3Å; S17-M83 WeakPolarHBondContact CB-O 3.21Å; L18-M83 PolarHBondContact N-O 3.01Å; L18-M83 PolarHBondContact O-N 3.12Å; L20-M83 HydrophobicContact CD1-SD 3.64Å; L20-M83 HydrophobicContact CD2-SD 4.36Å; L20-M83 HydrophobicContact CG-SD 3.64Å; F68-M83 HydrophobicContact CD1-CB 3.93Å; F68-M83 HydrophobicContact CD1-CG 4.06Å; F68-M83 HydrophobicContact CD2-CG 3.94Å; F68-M83 HydrophobicContact CE1-CB 3.8Å; F68-M83 HydrophobicContact CE1-CE 4.48Å; F68-M83 HydrophobicContact CE1-CG 4.04Å; F68-M83 HydrophobicContact CE2-CE 3.89Å; F68-M83 HydrophobicContact CE2-CG 3.9Å; F68-M83 HydrophobicContact CE2-SD 4.42Å; F68-M83 HydrophobicContact CG-CB 4.41Å; F68-M83 HydrophobicContact CG-CG 4.05Å; F68-M83 HydrophobicContact CZ-CB 4.13Å; F68-M83 HydrophobicContact CZ-CE 3.72Å; F68-M83 HydrophobicContact CZ-CG 3.97Å; L81-M83 HydrophobicContact CD2-CG 3.92Å; L81-M83 HydrophobicContact CD2-SD 3.98Å; L81-M83 HydrophobicContact CG-CG 3.87Å; L81-M83 HydrophobicContact CG-SD 4.43Å; M83-L86 HydrophobicContact CB-CD1 4.14Å; M83-L86 HydrophobicContact CB-CD2 4.09Å; M83-L86 HydrophobicContact CB-CG 4.22Å; M83-L86 HydrophobicContact CE-CD1 4.33Å; M83-L86 HydrophobicContact CE-CD2 3.46Å; M83-L86 VanDerWaalsContact CE-CD2 3.46Å; M83-L86 HydrophobicContact CE-CG 4.48Å; M83-Y94 HydrophobicContact CE-CE1 3.93Å; M83-Y94 HydrophobicContact CE-CE2 3.98Å; M83-Y94 HydrophobicContact SD-CE1 4.36Å; M83-V121 HydrophobicContact CE-CB 4.46Å; M83-V121 HydrophobicContact CE-CG1 4.03Å; M83-V121 HydrophobicContact CE-CG2 4.12Å
84N98.4Very high98.2Very high55 Ų5547.4 Ų47.429%0.29426%0.259SS..  trans-107.5157178-58.7-44.2000111.3S17 R67 Q82 L86S17-N84 WeakPolarHBondContact OG-CA 3.43Å; S17-N84 PolarHBondContact OG-OD1 2.91Å; S17-N84 VanDerWaalsContact OG-OD1 3.08Å; R67-N84 WeakPolarHBondContact CB-O 3.42Å; R67-N84 WeakPolarHBondContact O-CB 3.5Å; R67-N84 PolarHBondContact O-N 2.72Å; Q82-N84 PolarHBondContact NE2-OD1 2.78Å; N84-L86 VanDerWaalsContact C-N 3.31Å; N84-L86 PolarHBondContact O-N 2.78Å
85S97.9Very high98.2Very high68 Ų6846.4 Ų46.448%0.47625%0.251SS..SBendtrans50.652.5176-53.50000111.7G16 R67G16-S85 PolarHBondContact O-N 3.24Å; R67-S85 PolarHBondContact NH1-O 2.02Å
86L98.4Very high98.2Very high1 Ų141.9 Ų41.91%0.00521%0.213CC..  trans-64.4141.1-176.1-82.6165.7000111.9V12 G15 G16 L18 F68 M83 N84 D90 V123V12-L86 HydrophobicContact CG1-CB 4.34Å; V12-L86 HydrophobicContact CG1-CD1 3.63Å; G15-L86 PolarHBondContact N-O 2.88Å; G16-L86 WeakPolarHBondContact O-CB 3.3Å; G16-L86 PolarHBondContact O-N 2.78Å; L18-L86 HydrophobicContact CB-CD1 4.08Å; L18-L86 HydrophobicContact CD1-CD1 4.08Å; L18-L86 HydrophobicContact CG-CD1 4.01Å; F68-L86 HydrophobicContact CE1-CD2 3.8Å; F68-L86 HydrophobicContact CZ-CD2 3.68Å; M83-L86 HydrophobicContact CB-CD1 4.14Å; M83-L86 HydrophobicContact CB-CD2 4.09Å; M83-L86 HydrophobicContact CB-CG 4.22Å; M83-L86 HydrophobicContact CE-CD1 4.33Å; M83-L86 HydrophobicContact CE-CD2 3.46Å; M83-L86 VanDerWaalsContact CE-CD2 3.46Å; M83-L86 HydrophobicContact CE-CG 4.48Å; N84-L86 VanDerWaalsContact C-N 3.31Å; N84-L86 PolarHBondContact O-N 2.78Å; L86-D90 HydrophobicContact CD2-CB 3.58Å; L86-V123 HydrophobicContact CB-CG1 4.33Å; L86-V123 HydrophobicContact CB-CG2 3.97Å; L86-V123 HydrophobicContact CD2-CG2 4.34Å
87R97.9Very high98.2Very high135 Ų13535.2 Ų35.251%0.50919%0.185SC..  trans-117.9163-179.8-51.5176.8178.9170.2-1.8110.2E89 D90 V123R87-E89 WeakPolarHBondContact CB-OE2 3.42Å; R87-E89 PolarHBondContact O-N 2.92Å; R87-E89 VanDerWaalsContact O-N 3.16Å; R87-D90 PolarHBondContact N-OD2 2.9Å; R87-D90 WeakPolarHBondContact O-CB 3.37Å; R87-D90 PolarHBondContact O-N 2.95Å; R87-V123 WeakPolarHBondContact O-CB 3.33Å; R87-V123 WeakPolarHBondContact O-CG1 3.26Å; R87-V123 WeakPolarHBondContact O-CG2 3.4Å
88A97.2Very high98Very high56 Ų5633.4 Ų33.446%0.46317%0.173SC..G310 helixtrans-55.3-35.5179.400000111.9D90 T91A88-D90 PolarHBondContact O-N 2.83Å; A88-T91 VanDerWaalsContact O-CB 3.31Å; A88-T91 WeakPolarHBondContact O-CB 3.24Å; A88-T91 PolarHBondContact O-N 3.02Å; A88-T91 VanDerWaalsContact O-N 3.11Å; A88-T91 PolarHBondContact O-OG1 2.85Å
89E96.8Very high97.4Very high127 Ų12733.1 Ų33.159%0.59317%0.17SC*.G310 helixtrans-70.9-10.6179.8-4975.9-154.500113.5R87 T91R87-E89 WeakPolarHBondContact CB-OE2 3.42Å; R87-E89 PolarHBondContact O-N 2.92Å; R87-E89 VanDerWaalsContact O-N 3.16Å; E89-T91 VanDerWaalsContact C-N 3.27Å
90D98.2Very high96.4Very high2 Ų238.9 Ų38.91%0.01120%0.195CC..G310 helixtrans-85.10.3173.1-59-48.3000112.5R38 R67 F68 L86 R87 A88 A92 Y94 V123R38-D90 IonicContact CZ-OD1 4Å; R38-D90 IonicContact NH1-OD1 2.85Å; R38-D90 PolarHBondContact NH1-OD1 3.05Å; R67-D90 IonicContact CZ-OD1 3.95Å; R67-D90 IonicContact CZ-OD2 3.34Å; R67-D90 IonicContact NH1-OD1 3.95Å; R67-D90 IonicContact NH1-OD2 2.69Å; R67-D90 PolarHBondContact NH1-OD2 2.91Å; R67-D90 IonicContact NH2-OD1 2.99Å; R67-D90 PolarHBondContact NH2-OD1 2.85Å; R67-D90 IonicContact NH2-OD2 3.11Å; R67-D90 PolarHBondContact NH2-OD2 3.05Å; R67-D90 VanDerWaalsContact NH2-OD2 3.11Å; F68-D90 HydrophobicContact CZ-CB 4.26Å; L86-D90 HydrophobicContact CD2-CB 3.58Å; R87-D90 PolarHBondContact N-OD2 2.9Å; R87-D90 WeakPolarHBondContact O-CB 3.37Å; R87-D90 PolarHBondContact O-N 2.95Å; A88-D90 PolarHBondContact O-N 2.83Å; D90-A92 PolarHBondContact O-N 2.86Å; D90-Y94 WeakPolarHBondContact O-CE2 3.4Å; D90-Y94 PolarHBondContact O-OH 3.49Å; D90-V123 HydrophobicContact CB-CG2 4.47Å
91T98.5Very high94.9Very high37 Ų3745.1 Ų45.123%0.22722%0.219CC..  trans-67.1112.8172.5-62.70000110.6A88 E89 V121 T122 V123A88-T91 VanDerWaalsContact O-CB 3.31Å; A88-T91 WeakPolarHBondContact O-CB 3.24Å; A88-T91 PolarHBondContact O-N 3.02Å; A88-T91 VanDerWaalsContact O-N 3.11Å; A88-T91 PolarHBondContact O-OG1 2.85Å; E89-T91 VanDerWaalsContact C-N 3.27Å; T91-V121 WeakPolarHBondContact CA-O 2.99Å; T91-T122 HydrophobicContact CG2-CG2 4.42Å; T91-V123 PolarHBondContact OG1-N 3.17Å
92A98.5Very high93Very high4 Ų447 Ų473%0.03323%0.231CC..EExtended strand (participates in β ladder)trans-165.6167.6-176.900000111.4R38 Q39 A40 D90 Y94 V121R38-A92 HydrophobicContact CB-CB 3.84Å; R38-A92 HydrophobicContact CG-CB 4.22Å; Q39-A92 WeakPolarHBondContact O-CA 3.39Å; Q39-A92 WeakPolarHBondContact O-CB 3.49Å; A40-A92 HydrophobicContact CB-CB 4.37Å; D90-A92 PolarHBondContact O-N 2.86Å; A92-Y94 HydrophobicContact CB-CD2 4.19Å; A92-Y94 HydrophobicContact CB-CE2 3.77Å; A92-Y94 WeakPolarHBondContact O-CD2 3.43Å; A92-V121 PolarHBondContact N-O 3.06Å; A92-V121 VanDerWaalsContact N-O 3.11Å; A92-V121 PolarHBondContact O-N 3.09Å
93V98.8Very high91Very high41 Ų4150.8 Ų50.825%0.24826%0.26CS..EExtended strand (participates in β ladder)trans-83.9128.1159.3-174.20000108.1R38 Q39 Y95R38-V93 CarbonylContact C-O 3.39Å; R38-V93 WeakPolarHBondContact CA-O 3.27Å; Q39-V93 PolarHBondContact N-O 2.88Å; Q39-V93 PolarHBondContact O-N 2.95Å; V93-Y95 HydrophobicContact CB-CE2 3.95Å; V93-Y95 HydrophobicContact CG1-CD1 4.43Å; V93-Y95 HydrophobicContact CG1-CD2 4.49Å; V93-Y95 HydrophobicContact CG1-CE1 3.73Å; V93-Y95 HydrophobicContact CG1-CE2 3.8Å; V93-Y95 WeakPolarHBondContact CG1-OH 3.44Å
94Y98.7Very high89.1Confident0 Ų059.8 Ų59.80%029%0.294CS..EExtended strand (participates in β ladder)trans-107126.9-179.3-76.9-103.8000110.3L20 I37 R38 V48 F68 L81 M83 D90 A92 G118 T119 V121L20-Y94 HydrophobicContact CD1-CD1 3.89Å; L20-Y94 HydrophobicContact CD1-CD2 4.37Å; L20-Y94 HydrophobicContact CD1-CG 3.68Å; I37-Y94 CarbonylContact O-C 3.53Å; I37-Y94 WeakPolarHBondContact O-CA 3.36Å; R38-Y94 HydrophobicContact CB-CD1 3.86Å; R38-Y94 HydrophobicContact CB-CD2 4.31Å; R38-Y94 HydrophobicContact CB-CE1 3.8Å; R38-Y94 HydrophobicContact CB-CE2 4.24Å; R38-Y94 HydrophobicContact CB-CG 4.12Å; R38-Y94 HydrophobicContact CG-CE1 4.49Å; R38-Y94 PolarHBondContact NH1-OH 3.08Å; V48-Y94 HydrophobicContact CG2-CE1 4.2Å; F68-Y94 HydrophobicContact CE2-CE1 4.26Å; L81-Y94 HydrophobicContact CD2-CD1 4.26Å; L81-Y94 HydrophobicContact CD2-CE1 4.31Å; M83-Y94 HydrophobicContact CE-CE1 3.93Å; M83-Y94 HydrophobicContact CE-CE2 3.98Å; M83-Y94 HydrophobicContact SD-CE1 4.36Å; D90-Y94 WeakPolarHBondContact O-CE2 3.4Å; D90-Y94 PolarHBondContact O-OH 3.49Å; A92-Y94 HydrophobicContact CB-CD2 4.19Å; A92-Y94 HydrophobicContact CB-CE2 3.77Å; A92-Y94 WeakPolarHBondContact O-CD2 3.43Å; Y94-G118 CarbonylContact O-C 3.59Å; Y94-G118 WeakPolarHBondContact O-CA 3.49Å; Y94-T119 PolarHBondContact N-O 3.33Å; Y94-T119 PolarHBondContact O-N 3.37Å; Y94-V121 HydrophobicContact CD2-CB 3.93Å; Y94-V121 HydrophobicContact CD2-CG2 3.78Å; Y94-V121 HydrophobicContact CE2-CB 3.8Å; Y94-V121 HydrophobicContact CE2-CG1 4.46Å; Y94-V121 HydrophobicContact CE2-CG2 4.01Å
95Y98.6Very high87Confident41 Ų4162.2 Ų62.216%0.16132%0.322CS..EExtended strand (participates in β ladder)trans-115.3139.3-179.2-51.1-88.7000109.8E6 W36 I37 Q39 L45 V93 W115 Q117 G118E6-Y95 WeakPolarHBondContact OE1-CA 3.33Å; W36-Y95 WeakPolarHBondContact CA-O 3.48Å; I37-Y95 PolarHBondContact N-O 3.05Å; I37-Y95 PolarHBondContact O-N 3.31Å; Q39-Y95 HydrophobicContact CB-CE2 3.91Å; L45-Y95 HydrophobicContact CD2-CD2 4.27Å; L45-Y95 HydrophobicContact CD2-CE2 4.14Å; V93-Y95 HydrophobicContact CB-CE2 3.95Å; V93-Y95 HydrophobicContact CG1-CD1 4.43Å; V93-Y95 HydrophobicContact CG1-CD2 4.49Å; V93-Y95 HydrophobicContact CG1-CE1 3.73Å; V93-Y95 HydrophobicContact CG1-CE2 3.8Å; V93-Y95 WeakPolarHBondContact CG1-OH 3.44Å; Y95-W115 HydrophobicContact CG-CE3 4.3Å; Y95-W115 HydrophobicContact CG-CZ3 4.46Å; Y95-Q117 WeakPolarHBondContact CE1-O 3.17Å; Y95-G118 VanDerWaalsContact CD1-CA 3.42Å
96C97.6Very high84.9Confident0 Ų063.8 Ų63.80%033%0.325CS..EExtended strand (participates in β ladder)trans-94.1142.7162.262.10000109.8L4 E6 C22 S35 W36 L79 G116L4-C96 WeakPolarHBondContact CD1-O 3.36Å; E6-C96 VanDerWaalsContact CD-SG 3.58Å; E6-C96 HydrophobicContact CG-CB 4.37Å; E6-C96 PolarHBondContact OE1-N 3.3Å; E6-C96 PolarHBondContact OE1-SG 3.27Å; C22-C96 HydrophobicContact CB-CB 3.47Å; C22-C96 VanDerWaalsContact CB-CB 3.47Å; C22-C96 WeakPolarHBondContact CB-SG 2.98Å; C22-C96 WeakPolarHBondContact SG-CB 3.39Å; C22-C96 CovalentContact SG-SG 2.02Å; C22-C96 PolarHBondContact SG-SG 3.09Å; S35-C96 WeakPolarHBondContact O-CA 3.23Å; W36-C96 HydrophobicContact CD2-CB 4.36Å; W36-C96 HydrophobicContact CE3-CB 4.23Å; W36-C96 HydrophobicContact CH2-CB 4.17Å; W36-C96 HydrophobicContact CZ2-CB 4.29Å; W36-C96 HydrophobicContact CZ3-CB 4.14Å; L79-C96 HydrophobicContact CD2-CB 3.99Å; C96-G116 PolarHBondContact O-N 3.06Å
97A97Very high82.6Confident0 Ų072.4 Ų72.40%036%0.359CS..EExtended strand (participates in β ladder)trans-138.3148.617600000111S35 I37 M112 V114 W115S35-A97 PolarHBondContact N-O 2.87Å; S35-A97 PolarHBondContact O-N 3.1Å; I37-A97 HydrophobicContact CD1-CB 3.59Å; A97-M112 HydrophobicContact CB-CB 4.1Å; A97-M112 HydrophobicContact CB-CG 4.16Å; A97-M112 HydrophobicContact CB-SD 3.75Å; A97-V114 CarbonylContact C-O 3.56Å; A97-V114 WeakPolarHBondContact CA-O 3.49Å; A97-V114 WeakPolarHBondContact CB-O 3.24Å; A97-W115 HydrophobicContact CB-CD2 3.73Å; A97-W115 HydrophobicContact CB-CE3 4.07Å; A97-W115 HydrophobicContact CB-CG 4.06Å; A97-W115 HydrophobicContact CB-CZ2 4.26Å; A97-W115 HydrophobicContact CB-CZ3 4.49Å
98R93.6Very high80.3Confident22 Ų2275.5 Ų75.58%0.08337%0.372CS..EExtended strand (participates in β ladder)trans-96.3154.817392-174.9-179.2-175.2-4.2110.6F27 Y32 Y33 M34 M112 D113 V114F27-R98 VanDerWaalsContact CG-NH1 3.26Å; F27-R98 HydrophobicContact CZ-CB 4.43Å; Y32-R98 HydrophobicContact CD1-CB 4.43Å; Y32-R98 HydrophobicContact CD1-CG 3.92Å; Y32-R98 HydrophobicContact CE1-CG 4.47Å; Y32-R98 HydrophobicContact CG-CG 4.42Å; Y33-R98 CarbonylContact O-C 3.55Å; Y33-R98 WeakPolarHBondContact O-CA 2.74Å; M34-R98 HydrophobicContact CE-CB 4.01Å; M34-R98 HydrophobicContact SD-CB 3.59Å; M34-R98 VanDerWaalsContact SD-CB 3.59Å; R98-M112 WeakPolarHBondContact O-CA 3.45Å; R98-D113 WeakPolarHBondContact CG-OD1 3.35Å; R98-D113 IonicContact CZ-OD1 3.85Å; R98-D113 IonicContact CZ-OD2 3.43Å; R98-D113 IonicContact NE-OD1 2.9Å; R98-D113 PolarHBondContact NE-OD1 3.04Å; R98-D113 IonicContact NE-OD2 3.24Å; R98-D113 PolarHBondContact NE-OD2 3.14Å; R98-D113 IonicContact NH2-OD1 3.9Å; R98-D113 IonicContact NH2-OD2 2.78Å; R98-D113 PolarHBondContact NH2-OD2 2.96Å; R98-D113 PolarHBondContact O-N 3.04Å; R98-V114 HydrophobicContact CG-CB 3.93Å; R98-V114 HydrophobicContact CG-CG2 4.4Å; R98-V114 PolarHBondContact N-O 3.47Å; R98-V114 VanDerWaalsContact NE-CG2 3.31Å
99H85.8Confident78.1Confident11 Ų1183 Ų835%0.05139%0.39CS..EExtended strand (participates in β ladder)trans-138.4138.7176.5177.4-97.8000111.3Y33 Y110 G111Y33-H99 AromaticContact CD2-ND1 3.96Å; Y33-H99 PolarHBondContact N-O 3.19Å; Y33-H99 PolarHBondContact O-N 3.22Å; H99-Y110 AromaticContact CE1-CD1 3.1Å; H99-Y110 WeakPolarHBondContact CE1-CD1 3.36Å; H99-Y110 AromaticContact CE1-CE1 3.97Å; H99-Y110 AromaticContact CE1-CG 3.76Å; H99-Y110 AromaticContact ND1-CD1 3.5Å; H99-Y110 WeakPolarHBondContact ND1-CD1 3.42Å; H99-Y110 WeakPolarHBondContact NE2-CA 3.45Å; H99-Y110 WeakPolarHBondContact NE2-CB 3.48Å; H99-Y110 AromaticContact NE2-CD1 3.8Å; H99-G111 PolarHBondContact CD2-N 3Å; H99-G111 PolarHBondContact CD2-O 3.46Å; H99-G111 VanDerWaalsContact CD2-O 3.25Å; H99-G111 PolarHBondContact NE2-N 2.82Å
100K77.5Confident76.3Confident121 Ų12183.3 Ų83.353%0.52639%0.386SS..EExtended strand (participates in β ladder)trans-77.2129.9178.6-78.2-173.9179.7-178.10111.5Y32 P102Y32-K100 HydrophobicContact CD1-CG 4.15Å; Y32-K100 HydrophobicContact CE1-CG 3.64Å; K100-P102 WeakPolarHBondContact O-CD 3.23Å; K100-P102 VanDerWaalsContact O-N 3.17Å
101R66.6Low74.7Confident169 Ų16985.6 Ų85.664%0.63841%0.41SS*.PPolyproline II helixtrans-57.7120.5168.5178.8175.8175.2178.50.9109.6Y33Y33-R101 HydrophobicContact CE1-CB 4.41Å; Y33-R101 HydrophobicContact CE2-CB 4.04Å; Y33-R101 HydrophobicContact CE2-CG 4.16Å; Y33-R101 WeakPolarHBondContact OH-CG 3.19Å
102P59.8Low73.8Confident40 Ų4086.4 Ų86.426%0.2641%0.412SS..PPolyproline II helixtrans-66.2142.4176.625-30.6000109.7K100 R104K100-P102 WeakPolarHBondContact O-CD 3.23Å; K100-P102 VanDerWaalsContact O-N 3.17Å; P102-R104 PolarHBondContact O-N 3.07Å
103P57.3Low73.2Confident137 Ų13789.5 Ų89.589%0.8943%0.428SS*.SBendtrans-67.7-19.9-179.5-15.527.3000113.7
104R57.4Low72.9Confident189 Ų18988.6 Ų88.671%0.71342%0.423SS*.SBendtrans-146.4152.7-179.7-55.5-174.7174-178.9-1.9110.9P102 D106P102-R104 PolarHBondContact O-N 3.07Å; R104-D106 VanDerWaalsContact C-OD1 3.28Å; R104-D106 WeakPolarHBondContact CB-OD1 3.01Å; R104-D106 PolarHBondContact O-N 3.32Å; R104-D106 VanDerWaalsContact O-N 3.09Å
105A55.6Low72.7Confident106 Ų10692.9 Ų92.988%0.87644%0.439SS*.THydrogen-bonded Turntrans-72.45.9-16900000115.2
106D53.8Low72.6Confident101 Ų10191.3 Ų91.354%0.5444%0.435SS..THydrogen-bonded Turntrans-1132.6-161.432.5-52000114.6R104R104-D106 VanDerWaalsContact C-OD1 3.28Å; R104-D106 WeakPolarHBondContact CB-OD1 3.01Å; R104-D106 PolarHBondContact O-N 3.32Å; R104-D106 VanDerWaalsContact O-N 3.09Å
107Y49.8Very low72.5Confident181 Ų18199.5 Ų99.571%0.7147%0.473SS*.  trans-117.9112.3171.7-86.6-93.2000112Y109Y107-Y109 PolarHBondContact O-N 2.85Å
108Y49Very low72.6Confident200 Ų200100.5 Ų100.578%0.78448%0.484SS*.  trans-74.87.1-177.3-78.4-86.6000115.4Y110Y108-Y110 PolarHBondContact O-N 3.24Å
109Y50.5Low72.8Confident214 Ų214100.4 Ų100.484%0.83949%0.486SS*.  trans-96.690.3-176.6-81.8-81.5000111.5Y107 G111Y107-Y109 PolarHBondContact O-N 2.85Å; Y109-G111 PolarHBondContact O-N 2.86Å
110Y59.4Low73.4Confident133 Ų133103.7 Ų103.752%0.52251%0.506SS..  trans-77.871.3173-65.2-98.7000110.8H99 Y108 M112H99-Y110 AromaticContact CE1-CD1 3.1Å; H99-Y110 WeakPolarHBondContact CE1-CD1 3.36Å; H99-Y110 AromaticContact CE1-CE1 3.97Å; H99-Y110 AromaticContact CE1-CG 3.76Å; H99-Y110 AromaticContact ND1-CD1 3.5Å; H99-Y110 WeakPolarHBondContact ND1-CD1 3.42Å; H99-Y110 WeakPolarHBondContact NE2-CA 3.45Å; H99-Y110 WeakPolarHBondContact NE2-CB 3.48Å; H99-Y110 AromaticContact NE2-CD1 3.8Å; Y108-Y110 PolarHBondContact O-N 3.24Å; Y110-M112 PolarHBondContact O-N 2.77Å
111G64.6Low74.4Confident50 Ų5097.9 Ų97.952%0.51548%0.481SS..  trans-71.6108-177.900000112.6H99 Y109 D113H99-G111 PolarHBondContact CD2-N 3Å; H99-G111 PolarHBondContact CD2-O 3.46Å; H99-G111 VanDerWaalsContact CD2-O 3.25Å; H99-G111 PolarHBondContact NE2-N 2.82Å; Y109-G111 PolarHBondContact O-N 2.86Å; G111-D113 PolarHBondContact O-N 2.75Å
112M80.9Confident75.9Confident55 Ų5592.2 Ų92.227%0.27147%0.465SS..EExtended strand (participates in β ladder)trans-72.4111.5173.5-65.4174.7-172.300109.7I37 A97 R98 Y110 W115I37-M112 HydrophobicContact CD1-CE 3.91Å; I37-M112 HydrophobicContact CD1-SD 3.53Å; I37-M112 VanDerWaalsContact CD1-SD 3.53Å; I37-M112 HydrophobicContact CG1-CE 4.08Å; I37-M112 HydrophobicContact CG1-SD 3.97Å; A97-M112 HydrophobicContact CB-CB 4.1Å; A97-M112 HydrophobicContact CB-CG 4.16Å; A97-M112 HydrophobicContact CB-SD 3.75Å; R98-M112 WeakPolarHBondContact O-CA 3.45Å; Y110-M112 PolarHBondContact O-N 2.77Å; M112-W115 HydrophobicContact CB-CZ2 3.88Å; M112-W115 HydrophobicContact CG-CZ2 4.31Å; M112-W115 PolarHBondContact O-NE1 3.24Å; M112-W115 HydrophobicContact SD-CH2 3.86Å; M112-W115 HydrophobicContact SD-CZ2 3.42Å; M112-W115 WeakPolarHBondContact SD-CZ2 3.32Å
113D84.6Confident77.7Confident68 Ų6890.6 Ų90.636%0.36446%0.455SS..EExtended strand (participates in β ladder)trans-95.7-18.5-17069.7-32.9000114R98 G111R98-D113 WeakPolarHBondContact CG-OD1 3.35Å; R98-D113 IonicContact CZ-OD1 3.85Å; R98-D113 IonicContact CZ-OD2 3.43Å; R98-D113 IonicContact NE-OD1 2.9Å; R98-D113 PolarHBondContact NE-OD1 3.04Å; R98-D113 IonicContact NE-OD2 3.24Å; R98-D113 PolarHBondContact NE-OD2 3.14Å; R98-D113 IonicContact NH2-OD1 3.9Å; R98-D113 IonicContact NH2-OD2 2.78Å; R98-D113 PolarHBondContact NH2-OD2 2.96Å; R98-D113 PolarHBondContact O-N 3.04Å; G111-D113 PolarHBondContact O-N 2.75Å
114V91.9Very high79.6Confident23 Ų2386.7 Ų86.714%0.13943%0.431CS..EExtended strand (participates in β ladder)trans-138132.4178.7176.30000109.9V2 L4 A97 R98V2-V114 HydrophobicContact CG1-CB 4.3Å; V2-V114 HydrophobicContact CG1-CG1 3.65Å; V2-V114 HydrophobicContact CG1-CG2 3.81Å; L4-V114 HydrophobicContact CD1-CG1 3.9Å; L4-V114 WeakPolarHBondContact CD1-O 3.26Å; L4-V114 HydrophobicContact CG-CG1 3.95Å; A97-V114 CarbonylContact C-O 3.56Å; A97-V114 WeakPolarHBondContact CA-O 3.49Å; A97-V114 WeakPolarHBondContact CB-O 3.24Å; R98-V114 HydrophobicContact CG-CB 3.93Å; R98-V114 HydrophobicContact CG-CG2 4.4Å; R98-V114 PolarHBondContact N-O 3.47Å; R98-V114 VanDerWaalsContact NE-CG2 3.31Å
115W95.9Very high81Confident90 Ų9084.5 Ų84.534%0.34145%0.445SS..EExtended strand (participates in β ladder)trans-126.2147.2-178.7-68.370.3000110.2I37 L45 Y95 A97 M112I37-W115 HydrophobicContact CB-CH2 3.88Å; I37-W115 HydrophobicContact CB-CZ3 3.66Å; I37-W115 HydrophobicContact CD1-CE3 4.47Å; I37-W115 HydrophobicContact CD1-CH2 3.78Å; I37-W115 HydrophobicContact CD1-CZ2 4.45Å; I37-W115 HydrophobicContact CD1-CZ3 3.8Å; I37-W115 HydrophobicContact CG1-CH2 3.66Å; I37-W115 HydrophobicContact CG1-CZ3 3.86Å; I37-W115 HydrophobicContact CG2-CH2 3.74Å; I37-W115 HydrophobicContact CG2-CZ3 3.73Å; L45-W115 HydrophobicContact CD1-CH2 4.21Å; L45-W115 HydrophobicContact CD2-CZ3 4.35Å; Y95-W115 HydrophobicContact CG-CE3 4.3Å; Y95-W115 HydrophobicContact CG-CZ3 4.46Å; A97-W115 HydrophobicContact CB-CD2 3.73Å; A97-W115 HydrophobicContact CB-CE3 4.07Å; A97-W115 HydrophobicContact CB-CG 4.06Å; A97-W115 HydrophobicContact CB-CZ2 4.26Å; A97-W115 HydrophobicContact CB-CZ3 4.49Å; M112-W115 HydrophobicContact CB-CZ2 3.88Å; M112-W115 HydrophobicContact CG-CZ2 4.31Å; M112-W115 PolarHBondContact O-NE1 3.24Å; M112-W115 HydrophobicContact SD-CH2 3.86Å; M112-W115 HydrophobicContact SD-CZ2 3.42Å; M112-W115 WeakPolarHBondContact SD-CZ2 3.32Å
116G96.2Very high82.2Confident7 Ų783.5 Ų83.57%0.07242%0.423CS..  trans-80176164.900000112.1L4 E6 C96 G118L4-G116 VanDerWaalsContact O-CA 3.28Å; L4-G116 WeakPolarHBondContact O-CA 2.94Å; E6-G116 WeakPolarHBondContact OE1-CA 3.33Å; E6-G116 WeakPolarHBondContact OE2-CA 3.31Å; C96-G116 PolarHBondContact O-N 3.06Å; G116-G118 VanDerWaalsContact C-N 3.27Å
117Q96.1Very high83.7Confident172 Ų17282.5 Ų82.580%0.80442%0.417SS*.  trans-81.1-13.7-178.7-63.4-60.6-55.900112.3E6 Y95E6-Q117 PolarHBondContact OE2-N 3.23Å; E6-Q117 VanDerWaalsContact OE2-N 3.09Å; Y95-Q117 WeakPolarHBondContact CE1-O 3.17Å
118G97.8Very high85.6Confident21 Ų2177.1 Ų77.122%0.21640%0.4CS..  trans90.7160.5176.500000113.9E6 Y94 Y95 G116E6-G118 VanDerWaalsContact CD-N 3.33Å; E6-G118 PolarHBondContact OE1-N 3.42Å; E6-G118 PolarHBondContact OE2-N 3.42Å; Y94-G118 CarbonylContact O-C 3.59Å; Y94-G118 WeakPolarHBondContact O-CA 3.49Å; Y95-G118 VanDerWaalsContact CD1-CA 3.42Å; G116-G118 VanDerWaalsContact C-N 3.27Å
119T98.5Very high87.8Confident21 Ų2169.8 Ų69.813%0.12938%0.378CS..EExtended strand (participates in β ladder)trans-132.7136.8175.6-167.20000110.3E6 G9 L20 Y94E6-T119 HydrophobicContact CB-CG2 3.88Å; G9-T119 WeakPolarHBondContact CA-OG1 3.2Å; G9-T119 PolarHBondContact N-OG1 3.05Å; L20-T119 HydrophobicContact CD1-CG2 4.07Å; L20-T119 HydrophobicContact CD2-CG2 3.85Å; L20-T119 HydrophobicContact CG-CG2 4.45Å; Y94-T119 PolarHBondContact N-O 3.33Å; Y94-T119 PolarHBondContact O-N 3.37Å
120T98.5Very high90.1Very high79 Ų7960.8 Ų60.849%0.48535%0.349SS..EExtended strand (participates in β ladder)trans-83.3129.4-176.4-56.20000110.6G9 G10G9-T120 CarbonylContact C-O 3.47Å; G9-T120 VanDerWaalsContact CA-O 3.29Å; G9-T120 WeakPolarHBondContact CA-O 3.11Å; G10-T120 PolarHBondContact N-O 3.43Å
121V98.6Very high92.1Very high0 Ų056 Ų560%034%0.338CS..EExtended strand (participates in β ladder)trans-112.1129.3166.6173.60000108.2L18 L20 M83 T91 A92 Y94 V123L18-V121 HydrophobicContact CD1-CG1 3.82Å; L18-V121 HydrophobicContact CD1-CG2 4.23Å; L20-V121 HydrophobicContact CD1-CG2 4.31Å; L20-V121 HydrophobicContact CD2-CG2 3.89Å; M83-V121 HydrophobicContact CE-CB 4.46Å; M83-V121 HydrophobicContact CE-CG1 4.03Å; M83-V121 HydrophobicContact CE-CG2 4.12Å; T91-V121 WeakPolarHBondContact CA-O 2.99Å; A92-V121 PolarHBondContact N-O 3.06Å; A92-V121 VanDerWaalsContact N-O 3.11Å; A92-V121 PolarHBondContact O-N 3.09Å; Y94-V121 HydrophobicContact CD2-CB 3.93Å; Y94-V121 HydrophobicContact CD2-CG2 3.78Å; Y94-V121 HydrophobicContact CE2-CB 3.8Å; Y94-V121 HydrophobicContact CE2-CG1 4.46Å; Y94-V121 HydrophobicContact CE2-CG2 4.01Å; V121-V123 HydrophobicContact CG1-CG2 4.21Å
122T98.4Very high94.1Very high49 Ų4956.4 Ų56.430%0.30133%0.325SS..EExtended strand (participates in β ladder)trans-122.7127.5176.8-54.50000109.3G10 L11 V12 T91G10-T122 PolarHBondContact O-N 2.97Å; L11-T122 CarbonylContact C-O 3.54Å; L11-T122 WeakPolarHBondContact CA-O 3.31Å; L11-T122 HydrophobicContact CD1-CG2 3.81Å; V12-T122 PolarHBondContact N-O 2.82Å; T91-T122 HydrophobicContact CG2-CG2 4.42Å
123V97.9Very high95.1Very high7 Ų756.5 Ų56.54%0.04233%0.329CS..EExtended strand (participates in β ladder)trans-115.8100.7177.8-170.80000108.8V12 P14 L86 R87 D90 T91 V121V12-V123 HydrophobicContact CG1-CG2 3.98Å; V12-V123 VanDerWaalsContact O-CA 3.28Å; V12-V123 WeakPolarHBondContact O-CA 3.33Å; P14-V123 HydrophobicContact CB-CG1 4.37Å; P14-V123 HydrophobicContact CG-CG1 4.12Å; L86-V123 HydrophobicContact CB-CG1 4.33Å; L86-V123 HydrophobicContact CB-CG2 3.97Å; L86-V123 HydrophobicContact CD2-CG2 4.34Å; R87-V123 WeakPolarHBondContact O-CB 3.33Å; R87-V123 WeakPolarHBondContact O-CG1 3.26Å; R87-V123 WeakPolarHBondContact O-CG2 3.4Å; D90-V123 HydrophobicContact CB-CG2 4.47Å; T91-V123 PolarHBondContact OG1-N 3.17Å; V121-V123 HydrophobicContact CG1-CG2 4.21Å
124S95.4Very high96Very high54 Ų5455.6 Ų55.638%0.37833%0.326SS..  trans-146.6155.5179.467.90000111.5L11 V12L11-S124 WeakPolarHBondContact CD1-OG 3.48Å; V12-S124 PolarHBondContact O-N 2.71Å; V12-S124 VanDerWaalsContact O-N 3.12Å
125S86.8Confident96.4Very high144 Ų14458.5 Ų58.5100%1.00734%0.343SS*.  trans-760-179.956.50000113.2

Retrieved 125 of 125 residues in 168.2 ms (Link to these results)

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