A0A5K4FBR3_SCHMA Loading...

Peptidase A1 domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4FBR3, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 147 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
1M67Low92Very high235 Ų235103.7 Ų103.7100%1.15856%0.556SS**  0131.30-168.7170.4-15000106.3
2F79.9Confident92.6Very high46 Ų46100.6 Ų100.620%0.20254%0.544CS..  trans-73.4146.7-176.1-65-71.2000111.7F4 Y61 Y66 D67F2-F4 HydrophobicContact CB-CE2 4.25Å; F2-F4 HydrophobicContact CB-CZ 4.23Å; F2-Y61 HydrophobicContact CD1-CE1 4.36Å; F2-Y61 HydrophobicContact CD2-CD1 4.46Å; F2-Y61 AromaticContact CD2-CE1 3.69Å; F2-Y61 HydrophobicContact CD2-CE1 3.69Å; F2-Y61 HydrophobicContact CE1-CE1 4.04Å; F2-Y61 AromaticContact CE2-CD1 3.69Å; F2-Y61 HydrophobicContact CE2-CD1 3.69Å; F2-Y61 AromaticContact CE2-CE1 3.3Å; F2-Y61 HydrophobicContact CE2-CE1 3.3Å; F2-Y61 HydrophobicContact CG-CE1 4.22Å; F2-Y61 AromaticContact CZ-CD1 3.86Å; F2-Y61 HydrophobicContact CZ-CD1 3.86Å; F2-Y61 AromaticContact CZ-CE1 3.51Å; F2-Y61 HydrophobicContact CZ-CE1 3.51Å; F2-Y61 AromaticContact CZ-CZ 3.93Å; F2-Y61 VanDerWaalsContact CZ-O 3.31Å; F2-Y61 WeakPolarHBondContact CZ-O 3.27Å; F2-Y66 WeakPolarHBondContact CE1-O 3.48Å; F2-D67 VanDerWaalsContact CA-OD1 3.26Å; F2-D67 WeakPolarHBondContact CA-OD1 3.3Å; F2-D67 WeakPolarHBondContact CD1-OD1 3.31Å
3S88.5Confident93.1Very high84 Ų8498.2 Ų98.259%0.58752%0.523SS*.  trans-85.9133.3169.6-500000109.9D67S3-D67 WeakPolarHBondContact CB-OD2 3.35Å; S3-D67 PolarHBondContact N-OD1 3.3Å; S3-D67 PolarHBondContact OG-OD2 2.88Å; S3-D67 VanDerWaalsContact OG-OD2 3.08Å
4F92Very high93.5Very high172 Ų17296.8 Ų96.875%0.75452%0.52SS*.  trans-109.7135175.7-63.7-83.7000110.2F2F2-F4 HydrophobicContact CB-CE2 4.25Å; F2-F4 HydrophobicContact CB-CZ 4.23Å
5Y96.9Very high93.8Very high85 Ų8595.1 Ų95.133%0.33352%0.524SS..  trans-70138.4170.3172.8-102.6000110.3Y13 D36 F50 E52Y5-Y13 WeakPolarHBondContact OH-CD2 3.41Å; Y5-D36 PolarHBondContact OH-OD2 2.98Å; Y5-F50 AromaticContact CD1-CE2 3.91Å; Y5-F50 HydrophobicContact CD1-CE2 3.91Å; Y5-F50 HydrophobicContact CD1-CZ 4.03Å; Y5-F50 HydrophobicContact CD2-CZ 4.33Å; Y5-F50 HydrophobicContact CE1-CE2 4.02Å; Y5-F50 AromaticContact CE1-CZ 3.69Å; Y5-F50 HydrophobicContact CE1-CZ 3.69Å; Y5-F50 HydrophobicContact CE2-CZ 4.05Å; Y5-F50 HydrophobicContact CG-CE2 4.17Å; Y5-F50 HydrophobicContact CG-CZ 4.32Å; Y5-F50 AromaticContact CZ-CZ 3.72Å; Y5-E52 HydrophobicContact CD1-CG 3.74Å; Y5-E52 HydrophobicContact CE1-CG 4.16Å; Y5-E52 VanDerWaalsContact CE1-OE1 3.3Å; Y5-E52 WeakPolarHBondContact CE1-OE1 3.32Å
6D97.2Very high94Very high59 Ų5992.8 Ų92.832%0.31651%0.511SS..  trans-128.898.2-179-179.5-5.7000108.7S8 K9D6-S8 PolarHBondContact O-N 3.46Å; D6-S8 WeakPolarHBondContact OD1-CB 3.39Å; D6-S8 PolarHBondContact OD1-N 2.92Å; D6-S8 PolarHBondContact OD1-OG 3.41Å; D6-K9 HydrophobicContact CB-CD 4.13Å; D6-K9 HydrophobicContact CB-CG 4.42Å; D6-K9 PolarHBondContact O-N 3.04Å; D6-K9 VanDerWaalsContact O-N 3.09Å; D6-K9 VanDerWaalsContact OD2-CD 3.31Å; D6-K9 WeakPolarHBondContact OD2-CD 3.43Å; D6-K9 WeakPolarHBondContact OD2-CE 3.4Å; D6-K9 IonicContact OD2-NZ 2.62Å; D6-K9 PolarHBondContact OD2-NZ 2.81Å
7S97.9Very high94.2Very high31 Ų3190.4 Ų90.422%0.21751%0.512CS..G310 helixtrans-61-24.9-176.750.90000113.5K9 S10S7-K9 PolarHBondContact O-N 2.83Å; S7-S10 PolarHBondContact O-N 3.18Å
8S98.1Very high94.4Very high101 Ų10188 Ų8871%0.70650%0.502SS*.G310 helixtrans-67-17.517875.60000113.4D6D6-S8 PolarHBondContact O-N 3.46Å; D6-S8 WeakPolarHBondContact OD1-CB 3.39Å; D6-S8 PolarHBondContact OD1-N 2.92Å; D6-S8 PolarHBondContact OD1-OG 3.41Å
9K98.1Very high94.5Very high169 Ų16987.4 Ų87.474%0.73550%0.504SS*.G310 helixtrans-97-4.9179.9-66.1177.4-179146.30113.6D6 S7D6-K9 HydrophobicContact CB-CD 4.13Å; D6-K9 HydrophobicContact CB-CG 4.42Å; D6-K9 PolarHBondContact O-N 3.04Å; D6-K9 VanDerWaalsContact O-N 3.09Å; D6-K9 VanDerWaalsContact OD2-CD 3.31Å; D6-K9 WeakPolarHBondContact OD2-CD 3.43Å; D6-K9 WeakPolarHBondContact OD2-CE 3.4Å; D6-K9 IonicContact OD2-NZ 2.62Å; D6-K9 PolarHBondContact OD2-NZ 2.81Å; S7-K9 PolarHBondContact O-N 2.83Å
10S98.5Very high94.6Very high32 Ų3285.1 Ų85.122%0.22449%0.487CS..  trans-102.4124.1-179.1-179.60000111.1S7 T12 Y13 D36S7-S10 PolarHBondContact O-N 3.18Å; S10-T12 VanDerWaalsContact C-N 3.31Å; S10-T12 PolarHBondContact OG-N 3.22Å; S10-T12 PolarHBondContact OG-OG1 3.19Å; S10-Y13 PolarHBondContact OG-N 2.91Å; S10-D36 WeakPolarHBondContact CB-OD2 3.4Å; S10-D36 PolarHBondContact OG-OD1 2.76Å; S10-D36 VanDerWaalsContact OG-OD1 3.05Å; S10-D36 PolarHBondContact OG-OD2 2.9Å
11S98.3Very high94.5Very high127 Ų12786.5 Ų86.589%0.88849%0.489SS*.SBendtrans-80.1-13174.157.30000113.4
12T98.7Very high95.6Very high66 Ų6676.4 Ų76.441%0.40544%0.44SS..SBendtrans-104-0.217849.70000113.3S10 D36 T37S10-T12 VanDerWaalsContact C-N 3.31Å; S10-T12 PolarHBondContact OG-N 3.22Å; S10-T12 PolarHBondContact OG-OG1 3.19Å; T12-D36 VanDerWaalsContact CB-OD1 3.3Å; T12-D36 WeakPolarHBondContact CB-OD1 3.49Å; T12-D36 PolarHBondContact OG1-OD1 3.16Å; T12-T37 PolarHBondContact OG1-OG1 2.89Å
13Y98.8Very high96Very high69 Ų6978.7 Ų78.727%0.27146%0.458SS..  trans-61.9135175.2164.5-110000111.5Y5 S10 A15 V35 D36Y5-Y13 WeakPolarHBondContact OH-CD2 3.41Å; S10-Y13 PolarHBondContact OG-N 2.91Å; Y13-A15 HydrophobicContact CE1-CB 4.24Å; Y13-A15 WeakPolarHBondContact OH-CA 3.43Å; Y13-A15 WeakPolarHBondContact OH-CB 3.12Å; Y13-V35 WeakPolarHBondContact CA-O 3.39Å; Y13-D36 PolarHBondContact N-OD1 3.15Å
14V98.7Very high95.6Very high79 Ų7982 Ų8248%0.47946%0.459SS..EExtended strand (participates in β ladder)trans-126.5126170.2179.90000108.4V35V14-V35 HydrophobicContact CB-CB 4.11Å; V14-V35 HydrophobicContact CB-CG1 4.4Å; V14-V35 PolarHBondContact N-O 3.2Å; V14-V35 PolarHBondContact O-N 3.15Å
15A98.3Very high95Very high71 Ų7180.2 Ų80.259%0.58746%0.457SS*.EExtended strand (participates in β ladder)trans-67.6132.9176.700000110.9Y13Y13-A15 HydrophobicContact CE1-CB 4.24Å; Y13-A15 WeakPolarHBondContact OH-CA 3.43Å; Y13-A15 WeakPolarHBondContact OH-CB 3.12Å
16D97.9Very high94.2Very high59 Ų5983.7 Ų83.732%0.31648%0.481SS..EExtended strand (participates in β ladder)trans-115.2-55.4168.1174.8-34000108.7S18 W33 V35 K82D16-S18 PolarHBondContact O-N 3.19Å; D16-S18 VanDerWaalsContact O-N 3.13Å; D16-S18 WeakPolarHBondContact OD1-CB 3.43Å; D16-S18 PolarHBondContact OD1-N 3.17Å; D16-S18 PolarHBondContact OD1-OG 2.83Å; D16-W33 HydrophobicContact CB-CB 4.15Å; D16-W33 WeakPolarHBondContact CB-O 3.31Å; D16-V35 HydrophobicContact CB-CG2 4.47Å; D16-K82 IonicContact OD1-NZ 3.09Å; D16-K82 IonicContact OD2-NZ 3.7Å; D16-K82 PolarHBondContact OD2-NZ 3.35Å
17G97.3Very high93.4Very high51 Ų5181.5 Ų81.553%0.52647%0.47SS..EExtended strand (participates in β ladder)trans74.4-5.5171.700000114.6W33G17-W33 PolarHBondContact N-O 3.42Å
18S97.6Very high92.9Very high48 Ų4883.7 Ų83.734%0.33648%0.48SS..EExtended strand (participates in β ladder)trans-61.5144.4172.760.90000111.1D16 F32 W33 K82D16-S18 PolarHBondContact O-N 3.19Å; D16-S18 VanDerWaalsContact O-N 3.13Å; D16-S18 WeakPolarHBondContact OD1-CB 3.43Å; D16-S18 PolarHBondContact OD1-N 3.17Å; D16-S18 PolarHBondContact OD1-OG 2.83Å; S18-F32 CarbonylContact O-C 3.58Å; S18-F32 VanDerWaalsContact O-CA 3.27Å; S18-F32 WeakPolarHBondContact O-CA 3.22Å; S18-F32 WeakPolarHBondContact O-CB 3.25Å; S18-W33 VanDerWaalsContact O-CD1 3.3Å; S18-W33 PolarHBondContact O-N 2.92Å; S18-W33 VanDerWaalsContact OG-CD1 3.24Å; S18-K82 PolarHBondContact OG-NZ 2.82Å
19S96.5Very high92.6Very high76 Ų7681.1 Ų81.153%0.53146%0.455SS..EExtended strand (participates in β ladder)trans-68.2138-172.9-175.40000112.5H21S19-H21 PolarHBondContact OG-CE1 3.03Å; S19-H21 PolarHBondContact OG-ND1 3.18Å
20Y95.6Very high92.4Very high41 Ų4174.5 Ų74.516%0.16143%0.43CS..EExtended strand (participates in β ladder)trans-115125.4170.5175.9-96.4000110.1V22 S30 G31 W33 A51 M53 F80Y20-V22 HydrophobicContact CE1-CB 4.48Å; Y20-V22 HydrophobicContact CE1-CG1 3.77Å; Y20-V22 WeakPolarHBondContact OH-CG1 3.44Å; Y20-S30 CarbonylContact O-C 3.56Å; Y20-S30 VanDerWaalsContact O-CA 3.27Å; Y20-S30 WeakPolarHBondContact O-CA 3.45Å; Y20-G31 PolarHBondContact N-O 3.2Å; Y20-G31 PolarHBondContact O-N 3.42Å; Y20-W33 AromaticContact CD2-CE2 3.7Å; Y20-W33 HydrophobicContact CD2-CH2 4.05Å; Y20-W33 AromaticContact CD2-CZ2 3.37Å; Y20-W33 HydrophobicContact CD2-CZ2 3.37Å; Y20-W33 AromaticContact CD2-NE1 3.96Å; Y20-W33 HydrophobicContact CE2-CH2 4.16Å; Y20-W33 AromaticContact CE2-CZ2 3.82Å; Y20-W33 HydrophobicContact CE2-CZ2 3.82Å; Y20-W33 HydrophobicContact CG-CZ2 4.46Å; Y20-A51 HydrophobicContact CD1-CB 3.81Å; Y20-A51 HydrophobicContact CD2-CB 3.83Å; Y20-A51 HydrophobicContact CE1-CB 4.24Å; Y20-A51 HydrophobicContact CE2-CB 4.23Å; Y20-A51 HydrophobicContact CG-CB 3.56Å; Y20-M53 HydrophobicContact CD1-CE 3.37Å; Y20-M53 HydrophobicContact CD1-SD 4.11Å; Y20-M53 HydrophobicContact CE1-CE 3.53Å; Y20-M53 HydrophobicContact CE1-SD 3.87Å; Y20-M53 HydrophobicContact CG-CE 4.24Å; Y20-F80 HydrophobicContact CD2-CD2 4.32Å; Y20-F80 HydrophobicContact CD2-CE1 4.22Å; Y20-F80 AromaticContact CD2-CE2 3.85Å; Y20-F80 HydrophobicContact CD2-CE2 3.85Å; Y20-F80 AromaticContact CD2-CZ 3.77Å; Y20-F80 HydrophobicContact CD2-CZ 3.77Å; Y20-F80 HydrophobicContact CE2-CD2 4.03Å; Y20-F80 HydrophobicContact CE2-CE1 4.4Å; Y20-F80 AromaticContact CE2-CE2 3.31Å; Y20-F80 HydrophobicContact CE2-CE2 3.31Å; Y20-F80 AromaticContact CE2-CZ 3.51Å; Y20-F80 HydrophobicContact CE2-CZ 3.51Å
21H93.5Very high92.2Very high115 Ų11573.5 Ų73.553%0.53242%0.424SS..EExtended strand (participates in β ladder)trans-141.7132174.6-7276.8000109.9S19 Y29 S30 F80S19-H21 PolarHBondContact OG-CE1 3.03Å; S19-H21 PolarHBondContact OG-ND1 3.18Å; H21-Y29 WeakPolarHBondContact CA-O 3.4Å; H21-S30 WeakPolarHBondContact CD2-CB 3.29Å; H21-S30 VanDerWaalsContact NE2-CB 3.31Å; H21-S30 WeakPolarHBondContact NE2-CB 3.13Å; H21-F80 WeakPolarHBondContact O-CZ 3.42Å
22V90Very high92.2Very high23 Ų2369.9 Ų69.914%0.13939%0.393CS..EExtended strand (participates in β ladder)trans-144.2136.717066.90000111.2Y20 Y29 F80Y20-V22 HydrophobicContact CE1-CB 4.48Å; Y20-V22 HydrophobicContact CE1-CG1 3.77Å; Y20-V22 WeakPolarHBondContact OH-CG1 3.44Å; V22-Y29 HydrophobicContact CG1-CD2 4.02Å; V22-Y29 HydrophobicContact CG1-CG 4.33Å; V22-Y29 PolarHBondContact N-O 2.83Å; V22-Y29 PolarHBondContact O-N 2.97Å; V22-F80 HydrophobicContact CB-CZ 4.49Å
23T87.3Confident92.2Very high94 Ų9467.8 Ų67.858%0.57738%0.377SS*.EExtended strand (participates in β ladder)trans-97.2128.4162.1-50.10000107.9S27 N28T23-S27 WeakPolarHBondContact CA-O 3.39Å; T23-N28 PolarHBondContact OG1-OD1 3.47Å
24Y79.7Confident92.2Very high153 Ų15364.5 Ų64.560%0.637%0.365SS*.EExtended strand (participates in β ladder)trans-135.5118175-177.4-98.4000108.8D26 S27Y24-D26 PolarHBondContact O-N 3.09Å; Y24-S27 PolarHBondContact N-O 2.98Å; Y24-S27 WeakPolarHBondContact O-CB 3.48Å; Y24-S27 PolarHBondContact O-N 3.47Å
25L80.2Confident92.2Very high136 Ų13661.8 Ų61.871%0.71235%0.348SS*.THydrogen-bonded Turntrans50.3-128.5-166.4-55.7174.8000109.7S27L25-S27 VanDerWaalsContact C-N 3.26Å; L25-S27 PolarHBondContact O-N 3.47Å
26D80.1Confident92.2Very high158 Ų15858.9 Ų58.985%0.84532%0.322SS*.THydrogen-bonded Turntrans-89.110.7179.3-55-39.4000113.1Y24Y24-D26 PolarHBondContact O-N 3.09Å
27S80.5Confident92.2Very high12 Ų1258.2 Ų58.28%0.08432%0.321CS..EExtended strand (participates in β ladder)trans-109.1142.4-175.9-61.20000112.5T23 Y24 L25 Y29 F57 N58T23-S27 WeakPolarHBondContact CA-O 3.39Å; Y24-S27 PolarHBondContact N-O 2.98Å; Y24-S27 WeakPolarHBondContact O-CB 3.48Å; Y24-S27 PolarHBondContact O-N 3.47Å; L25-S27 VanDerWaalsContact C-N 3.26Å; L25-S27 PolarHBondContact O-N 3.47Å; S27-Y29 VanDerWaalsContact CB-CE2 3.47Å; S27-F57 VanDerWaalsContact CA-O 3.3Å; S27-F57 WeakPolarHBondContact CA-O 3.43Å; S27-F57 WeakPolarHBondContact CB-O 3.33Å; S27-N58 VanDerWaalsContact OG-CB 3.27Å; S27-N58 WeakPolarHBondContact OG-CB 3.34Å; S27-N58 PolarHBondContact OG-ND2 3.07Å; S27-N58 VanDerWaalsContact OG-ND2 3.08Å
28N88.2Confident92.2Very high78 Ų7857.9 Ų57.942%0.41731%0.306SS..EExtended strand (participates in β ladder)trans-117.6131.3174.5-71.5-75.5000110.1T23 F57T23-N28 PolarHBondContact OG1-OD1 3.47Å; N28-F57 PolarHBondContact N-O 2.82Å; N28-F57 PolarHBondContact O-N 2.95Å
29Y90.2Very high92.1Very high47 Ų4763.8 Ų63.818%0.18432%0.321CS..EExtended strand (participates in β ladder)trans-123.7129.5178.5-53.5-94.8000108.4H21 V22 S27 S55 I56 N58H21-Y29 WeakPolarHBondContact CA-O 3.4Å; V22-Y29 HydrophobicContact CG1-CD2 4.02Å; V22-Y29 HydrophobicContact CG1-CG 4.33Å; V22-Y29 PolarHBondContact N-O 2.83Å; V22-Y29 PolarHBondContact O-N 2.97Å; S27-Y29 VanDerWaalsContact CB-CE2 3.47Å; Y29-S55 WeakPolarHBondContact CA-O 3.4Å; Y29-I56 HydrophobicContact CD1-CB 4.34Å; Y29-I56 HydrophobicContact CD1-CG1 4.19Å; Y29-I56 HydrophobicContact CD1-CG2 3.75Å; Y29-I56 HydrophobicContact CE1-CG2 3.55Å; Y29-N58 PolarHBondContact OH-ND2 2.92Å
30S93.7Very high91.9Very high30 Ų3062.4 Ų62.421%0.2131%0.307CS..EExtended strand (participates in β ladder)trans-137.3153.5174.968.80000112.6Y20 H21 R54 S55Y20-S30 CarbonylContact O-C 3.56Å; Y20-S30 VanDerWaalsContact O-CA 3.27Å; Y20-S30 WeakPolarHBondContact O-CA 3.45Å; H21-S30 WeakPolarHBondContact CD2-CB 3.29Å; H21-S30 VanDerWaalsContact NE2-CB 3.31Å; H21-S30 WeakPolarHBondContact NE2-CB 3.13Å; S30-R54 PolarHBondContact O-N 3.39Å; S30-S55 PolarHBondContact N-O 3.5Å; S30-S55 PolarHBondContact O-N 2.92Å; S30-S55 VanDerWaalsContact OG-CB 3.25Å; S30-S55 WeakPolarHBondContact OG-CB 3.49Å
31G96.1Very high91.6Very high11 Ų1167.5 Ų67.511%0.11334%0.337CS..EExtended strand (participates in β ladder)trans178.1-153-174.200000111.2Y20 E52Y20-G31 PolarHBondContact N-O 3.2Å; Y20-G31 PolarHBondContact O-N 3.42Å; G31-E52 WeakPolarHBondContact CA-O 3.4Å
32F97.7Very high91.4Very high51 Ų5166 Ų6622%0.22434%0.34CS..EExtended strand (participates in β ladder)trans-142.2159.5174.258.4-99000110.9S18 S34 A51 E52 R54S18-F32 CarbonylContact O-C 3.58Å; S18-F32 VanDerWaalsContact O-CA 3.27Å; S18-F32 WeakPolarHBondContact O-CA 3.22Å; S18-F32 WeakPolarHBondContact O-CB 3.25Å; F32-S34 WeakPolarHBondContact CE2-OG 3.43Å; F32-A51 CarbonylContact O-C 3.42Å; F32-A51 VanDerWaalsContact O-CA 3.31Å; F32-A51 WeakPolarHBondContact O-CA 3.31Å; F32-E52 HydrophobicContact CD2-CB 4.32Å; F32-E52 HydrophobicContact CE1-CB 4.49Å; F32-E52 HydrophobicContact CE2-CB 3.98Å; F32-E52 VanDerWaalsContact CE2-CD 3.45Å; F32-E52 HydrophobicContact CE2-CG 4.13Å; F32-E52 WeakPolarHBondContact CE2-OE1 3.45Å; F32-E52 HydrophobicContact CZ-CB 4.08Å; F32-E52 HydrophobicContact CZ-CG 4.45Å; F32-E52 VanDerWaalsContact CZ-OE2 3.25Å; F32-E52 WeakPolarHBondContact CZ-OE2 3.48Å; F32-E52 PolarHBondContact N-O 2.81Å; F32-E52 PolarHBondContact O-N 3.35Å; F32-R54 HydrophobicContact CD1-CG 4.16Å; F32-R54 HydrophobicContact CE1-CG 4.11Å; F32-R54 VanDerWaalsContact CZ-NH2 3.27Å
33W98.2Very high91.5Very high22 Ų2266.6 Ų66.68%0.08334%0.342CS..EExtended strand (participates in β ladder)trans-77.8140.3176.2-68.2101000111.3D16 G17 S18 Y20 F50 A51 F80 K82D16-W33 HydrophobicContact CB-CB 4.15Å; D16-W33 WeakPolarHBondContact CB-O 3.31Å; G17-W33 PolarHBondContact N-O 3.42Å; S18-W33 VanDerWaalsContact O-CD1 3.3Å; S18-W33 PolarHBondContact O-N 2.92Å; S18-W33 VanDerWaalsContact OG-CD1 3.24Å; Y20-W33 AromaticContact CD2-CE2 3.7Å; Y20-W33 HydrophobicContact CD2-CH2 4.05Å; Y20-W33 AromaticContact CD2-CZ2 3.37Å; Y20-W33 HydrophobicContact CD2-CZ2 3.37Å; Y20-W33 AromaticContact CD2-NE1 3.96Å; Y20-W33 HydrophobicContact CE2-CH2 4.16Å; Y20-W33 AromaticContact CE2-CZ2 3.82Å; Y20-W33 HydrophobicContact CE2-CZ2 3.82Å; Y20-W33 HydrophobicContact CG-CZ2 4.46Å; W33-F50 WeakPolarHBondContact CA-O 3.46Å; W33-F50 VanDerWaalsContact CE3-C 3.46Å; W33-A51 HydrophobicContact CD2-CB 4.47Å; W33-A51 HydrophobicContact CE3-CB 4.23Å; W33-A51 HydrophobicContact CZ3-CB 4.3Å; W33-F80 HydrophobicContact CH2-CB 4.38Å; W33-F80 HydrophobicContact CH2-CD2 4.16Å; W33-F80 HydrophobicContact CZ2-CB 3.49Å; W33-F80 VanDerWaalsContact CZ2-CB 3.49Å; W33-F80 HydrophobicContact CZ2-CD1 4.33Å; W33-F80 AromaticContact CZ2-CD2 3.54Å; W33-F80 HydrophobicContact CZ2-CD2 3.54Å; W33-F80 HydrophobicContact CZ2-CE2 4.22Å; W33-F80 AromaticContact CZ2-CG 3.57Å; W33-F80 HydrophobicContact CZ2-CG 3.57Å; W33-K82 HydrophobicContact CD2-CD 4.31Å; W33-K82 HydrophobicContact CD2-CG 3.92Å; W33-K82 HydrophobicContact CE3-CD 4.42Å; W33-K82 HydrophobicContact CE3-CG 3.84Å; W33-K82 HydrophobicContact CH2-CB 4.29Å; W33-K82 HydrophobicContact CH2-CG 3.81Å; W33-K82 HydrophobicContact CZ2-CG 3.87Å; W33-K82 HydrophobicContact CZ3-CB 4.23Å; W33-K82 HydrophobicContact CZ3-CG 3.79Å
34S98.7Very high91.9Very high0 Ų063.9 Ų63.90%033%0.325CS..EExtended strand (participates in β ladder)trans-132.8158.7170.3-70.80000108.7F32 S49 F50 E52F32-S34 WeakPolarHBondContact CE2-OG 3.43Å; S34-S49 CarbonylContact O-C 3.52Å; S34-S49 VanDerWaalsContact O-CA 3.3Å; S34-S49 WeakPolarHBondContact O-CA 3.43Å; S34-F50 PolarHBondContact N-O 3.26Å; S34-F50 PolarHBondContact O-N 2.81Å; S34-F50 VanDerWaalsContact O-O 3.06Å; S34-E52 WeakPolarHBondContact CB-OE1 3.27Å; S34-E52 PolarHBondContact OG-OE1 3.03Å
35V98.7Very high92.7Very high21 Ų2156.6 Ų56.613%0.12730%0.297CS..EExtended strand (participates in β ladder)trans-121.2132.2174.2175.80000108.3Y13 V14 D16 N47 Q48Y13-V35 WeakPolarHBondContact CA-O 3.39Å; V14-V35 HydrophobicContact CB-CB 4.11Å; V14-V35 HydrophobicContact CB-CG1 4.4Å; V14-V35 PolarHBondContact N-O 3.2Å; V14-V35 PolarHBondContact O-N 3.15Å; D16-V35 HydrophobicContact CB-CG2 4.47Å; V35-N47 HydrophobicContact CG1-CB 4.26Å; V35-Q48 WeakPolarHBondContact CA-O 3.48Å
36D98.8Very high93.5Very high10 Ų1056.5 Ų56.55%0.05329%0.287CS..EExtended strand (participates in β ladder)trans-155.6-179.2174.3-153.3-11.9000111.1Y5 S10 T12 Y13 Q48 F50Y5-D36 PolarHBondContact OH-OD2 2.98Å; S10-D36 WeakPolarHBondContact CB-OD2 3.4Å; S10-D36 PolarHBondContact OG-OD1 2.76Å; S10-D36 VanDerWaalsContact OG-OD1 3.05Å; S10-D36 PolarHBondContact OG-OD2 2.9Å; T12-D36 VanDerWaalsContact CB-OD1 3.3Å; T12-D36 WeakPolarHBondContact CB-OD1 3.49Å; T12-D36 PolarHBondContact OG1-OD1 3.16Å; Y13-D36 PolarHBondContact N-OD1 3.15Å; D36-Q48 PolarHBondContact N-O 2.98Å; D36-Q48 VanDerWaalsContact N-O 3.08Å; D36-Q48 PolarHBondContact O-N 2.79Å; D36-F50 HydrophobicContact CB-CE1 3.58Å; D36-F50 HydrophobicContact CB-CZ 4.13Å
37T98.3Very high94.4Very high45 Ų4554.5 Ų54.528%0.27628%0.276SS..EExtended strand (participates in β ladder)trans-87.8123.3172-60.80000110.3T12 V44 I45 R46T12-T37 PolarHBondContact OG1-OG1 2.89Å; T37-V44 HydrophobicContact CG2-CG1 3.57Å; T37-I45 CarbonylContact C-O 3.6Å; T37-I45 WeakPolarHBondContact CA-O 3.27Å; T37-R46 HydrophobicContact CG2-CG 4.4Å
38I96.7Very high95.2Very high44 Ų4454.3 Ų54.323%0.22627%0.274CS..EExtended strand (participates in β ladder)trans-94.9135.4169.1-60.9-173000108.8I40 I45 Q48I38-I40 HydrophobicContact CG2-CD1 4.49Å; I38-I40 HydrophobicContact CG2-CG1 4.05Å; I38-I45 HydrophobicContact CB-CB 4.36Å; I38-I45 HydrophobicContact CB-CD1 4.46Å; I38-I45 HydrophobicContact CG2-CD1 4.38Å; I38-I45 PolarHBondContact N-O 3.22Å; I38-I45 PolarHBondContact O-N 3.18Å; I38-Q48 HydrophobicContact CD1-CB 4.06Å; I38-Q48 HydrophobicContact CD1-CG 3.51Å; I38-Q48 HydrophobicContact CG1-CB 4.02Å; I38-Q48 HydrophobicContact CG1-CG 4.05Å
39R94.8Very high95.7Very high173 Ų17351.8 Ų51.865%0.65326%0.262SS*.EExtended strand (participates in β ladder)trans-115.7125.2170.8-167.4177.6-174.8118.90.4110.3N41 L43 V44R39-N41 WeakPolarHBondContact CG-O 3.48Å; R39-N41 PolarHBondContact NE-O 3.13Å; R39-L43 CarbonylContact C-O 3.59Å; R39-L43 VanDerWaalsContact CA-O 3.31Å; R39-L43 WeakPolarHBondContact CA-O 3.06Å; R39-L43 WeakPolarHBondContact CG-O 3.42Å; R39-V44 HydrophobicContact CG-CG2 4.39Å
40I92.2Very high96Very high46 Ų4651.8 Ų51.824%0.23626%0.264CS..EExtended strand (participates in β ladder)trans-119.4102.2172.6-57176.8000106.6I38 S42 L43 I45 M85 L118I38-I40 HydrophobicContact CG2-CD1 4.49Å; I38-I40 HydrophobicContact CG2-CG1 4.05Å; I40-S42 PolarHBondContact O-N 3.04Å; I40-S42 VanDerWaalsContact O-N 3.13Å; I40-L43 PolarHBondContact N-O 2.94Å; I40-L43 VanDerWaalsContact O-CB 3.31Å; I40-L43 WeakPolarHBondContact O-CB 3.34Å; I40-L43 PolarHBondContact O-N 2.81Å; I40-I45 HydrophobicContact CD1-CD1 4.12Å; I40-M85 HydrophobicContact CD1-CE 3.87Å; I40-M85 HydrophobicContact CD1-SD 4.19Å; I40-L118 HydrophobicContact CD1-CD1 4.49Å
41N89.4Confident96.2Very high148 Ų14851.6 Ų51.679%0.79126%0.264SS*.THydrogen-bonded Turntrans54-114.6-172.3-1692.8000111.9R39R39-N41 WeakPolarHBondContact CG-O 3.48Å; R39-N41 PolarHBondContact NE-O 3.13Å
42S90.1Very high96.2Very high85 Ų8551.8 Ų51.859%0.59426%0.262SS*.THydrogen-bonded Turntrans-85.5-14.5176.656.80000113.5I40I40-S42 PolarHBondContact O-N 3.04Å; I40-S42 VanDerWaalsContact O-N 3.13Å
43L92.9Very high96Very high34 Ų3452.5 Ų52.518%0.17827%0.266CS..EExtended strand (participates in β ladder)trans-78.8130-178-58.3174.4000110.5R39 I40 L89 V94 M96 L118R39-L43 CarbonylContact C-O 3.59Å; R39-L43 VanDerWaalsContact CA-O 3.31Å; R39-L43 WeakPolarHBondContact CA-O 3.06Å; R39-L43 WeakPolarHBondContact CG-O 3.42Å; I40-L43 PolarHBondContact N-O 2.94Å; I40-L43 VanDerWaalsContact O-CB 3.31Å; I40-L43 WeakPolarHBondContact O-CB 3.34Å; I40-L43 PolarHBondContact O-N 2.81Å; L43-L89 HydrophobicContact CB-CD1 4.11Å; L43-L89 HydrophobicContact CD1-CD1 4.28Å; L43-L89 HydrophobicContact CD1-CD2 4.22Å; L43-L89 HydrophobicContact CD2-CD1 4.38Å; L43-V94 HydrophobicContact CD2-CG1 3.82Å; L43-V94 HydrophobicContact CD2-CG2 4.42Å; L43-M96 HydrophobicContact CD1-CE 4.25Å; L43-M96 HydrophobicContact CD2-CE 3.93Å; L43-L118 HydrophobicContact CD1-CB 4.17Å; L43-L118 HydrophobicContact CD1-CD1 3.57Å
44V94.8Very high95.7Very high37 Ų3759.6 Ų59.622%0.22429%0.293CS..EExtended strand (participates in β ladder)trans-118117.5178.8-178.70000108.7T37 R39 R46T37-V44 HydrophobicContact CG2-CG1 3.57Å; R39-V44 HydrophobicContact CG-CG2 4.39Å; V44-R46 HydrophobicContact CG1-CG 4.16Å
45I96.2Very high95.2Very high0 Ų062.3 Ų62.30%031%0.313CS..EExtended strand (participates in β ladder)trans-112.699.1-177.3-53.6158.6000106.9T37 I38 I40 Q48 M85 N88 L89T37-I45 CarbonylContact C-O 3.6Å; T37-I45 WeakPolarHBondContact CA-O 3.27Å; I38-I45 HydrophobicContact CB-CB 4.36Å; I38-I45 HydrophobicContact CB-CD1 4.46Å; I38-I45 HydrophobicContact CG2-CD1 4.38Å; I38-I45 PolarHBondContact N-O 3.22Å; I38-I45 PolarHBondContact O-N 3.18Å; I40-I45 HydrophobicContact CD1-CD1 4.12Å; I45-Q48 HydrophobicContact CG2-CB 4.23Å; I45-M85 HydrophobicContact CD1-CG 3.71Å; I45-M85 HydrophobicContact CD1-SD 3.48Å; I45-M85 WeakPolarHBondContact CD1-SD 3.16Å; I45-N88 HydrophobicContact CG2-CB 4.16Å; I45-N88 WeakPolarHBondContact CG2-ND2 3.26Å; I45-L89 HydrophobicContact CD1-CB 4.13Å; I45-L89 HydrophobicContact CD1-CD1 4.11Å; I45-L89 HydrophobicContact CG1-CB 3.94Å; I45-L89 HydrophobicContact CG1-CD1 3.58Å; I45-L89 HydrophobicContact CG1-CG 4.29Å
46R97.8Very high94.4Very high135 Ų13563.7 Ų63.751%0.50932%0.318SS..EExtended strand (participates in β ladder)trans-80.2156-178.9-59.9-179.8179.683.2-2.2110.6T37 V44 Q48 N88 N92T37-R46 HydrophobicContact CG2-CG 4.4Å; V44-R46 HydrophobicContact CG1-CG 4.16Å; R46-Q48 PolarHBondContact O-N 2.93Å; R46-N88 PolarHBondContact O-ND2 3.37Å; R46-N92 WeakPolarHBondContact CB-OD1 3.46Å; R46-N92 PolarHBondContact N-OD1 2.9Å
47N97.7Very high93.3Very high115 Ų11570.6 Ų70.662%0.61535%0.348SS*.EExtended strand (participates in β ladder)trans54.837.8173.4-53.9-35.6000113.4V35V35-N47 HydrophobicContact CG1-CB 4.26Å
48Q98.1Very high91.9Very high8 Ų869.9 Ų69.94%0.03734%0.343CS..EExtended strand (participates in β ladder)trans-82120.6177.7-177.454.652.500110.1V35 D36 I38 I45 R46 F50 I83 N88V35-Q48 WeakPolarHBondContact CA-O 3.48Å; D36-Q48 PolarHBondContact N-O 2.98Å; D36-Q48 VanDerWaalsContact N-O 3.08Å; D36-Q48 PolarHBondContact O-N 2.79Å; I38-Q48 HydrophobicContact CD1-CB 4.06Å; I38-Q48 HydrophobicContact CD1-CG 3.51Å; I38-Q48 HydrophobicContact CG1-CB 4.02Å; I38-Q48 HydrophobicContact CG1-CG 4.05Å; I45-Q48 HydrophobicContact CG2-CB 4.23Å; R46-Q48 PolarHBondContact O-N 2.93Å; Q48-F50 WeakPolarHBondContact O-CD1 3.35Å; Q48-I83 PolarHBondContact NE2-O 3.03Å; Q48-N88 VanDerWaalsContact OE1-CB 3.24Å; Q48-N88 PolarHBondContact OE1-ND2 3.23Å
49S97.8Very high90.2Very high25 Ų2579.3 Ų79.318%0.17538%0.376CS..EExtended strand (participates in β ladder)trans-72.7132.2167.2-54.70000110.7S34S34-S49 CarbonylContact O-C 3.52Å; S34-S49 VanDerWaalsContact O-CA 3.3Å; S34-S49 WeakPolarHBondContact O-CA 3.43Å
50F97.8Very high88.9Confident48 Ų4876 Ų7621%0.21137%0.371CS..EExtended strand (participates in β ladder)trans-143.9163.9170.363.6-81.4000109.3Y5 W33 S34 D36 Q48 E52Y5-F50 AromaticContact CD1-CE2 3.91Å; Y5-F50 HydrophobicContact CD1-CE2 3.91Å; Y5-F50 HydrophobicContact CD1-CZ 4.03Å; Y5-F50 HydrophobicContact CD2-CZ 4.33Å; Y5-F50 HydrophobicContact CE1-CE2 4.02Å; Y5-F50 AromaticContact CE1-CZ 3.69Å; Y5-F50 HydrophobicContact CE1-CZ 3.69Å; Y5-F50 HydrophobicContact CE2-CZ 4.05Å; Y5-F50 HydrophobicContact CG-CE2 4.17Å; Y5-F50 HydrophobicContact CG-CZ 4.32Å; Y5-F50 AromaticContact CZ-CZ 3.72Å; W33-F50 WeakPolarHBondContact CA-O 3.46Å; W33-F50 VanDerWaalsContact CE3-C 3.46Å; S34-F50 PolarHBondContact N-O 3.26Å; S34-F50 PolarHBondContact O-N 2.81Å; S34-F50 VanDerWaalsContact O-O 3.06Å; D36-F50 HydrophobicContact CB-CE1 3.58Å; D36-F50 HydrophobicContact CB-CZ 4.13Å; Q48-F50 WeakPolarHBondContact O-CD1 3.35Å; F50-E52 HydrophobicContact CE2-CG 4.09Å
51A96.8Very high87.6Confident26 Ų2675.7 Ų75.722%0.21537%0.367CS..EExtended strand (participates in β ladder)trans-100.4127.4-179.300000110.3Y20 F32 W33 M53Y20-A51 HydrophobicContact CD1-CB 3.81Å; Y20-A51 HydrophobicContact CD2-CB 3.83Å; Y20-A51 HydrophobicContact CE1-CB 4.24Å; Y20-A51 HydrophobicContact CE2-CB 4.23Å; Y20-A51 HydrophobicContact CG-CB 3.56Å; F32-A51 CarbonylContact O-C 3.42Å; F32-A51 VanDerWaalsContact O-CA 3.31Å; F32-A51 WeakPolarHBondContact O-CA 3.31Å; W33-A51 HydrophobicContact CD2-CB 4.47Å; W33-A51 HydrophobicContact CE3-CB 4.23Å; W33-A51 HydrophobicContact CZ3-CB 4.3Å; A51-M53 HydrophobicContact CB-CE 3.2Å; A51-M53 WeakPolarHBondContact O-CE 3.23Å; A51-M53 PolarHBondContact O-N 3.18Å
52E96.7Very high86.6Confident14 Ų1477.3 Ų77.37%0.06537%0.367CS..EExtended strand (participates in β ladder)trans-80.2109.2167.7-73.4-176.1-13600108.9Y5 G31 F32 S34 F50 R54Y5-E52 HydrophobicContact CD1-CG 3.74Å; Y5-E52 HydrophobicContact CE1-CG 4.16Å; Y5-E52 VanDerWaalsContact CE1-OE1 3.3Å; Y5-E52 WeakPolarHBondContact CE1-OE1 3.32Å; G31-E52 WeakPolarHBondContact CA-O 3.4Å; F32-E52 HydrophobicContact CD2-CB 4.32Å; F32-E52 HydrophobicContact CE1-CB 4.49Å; F32-E52 HydrophobicContact CE2-CB 3.98Å; F32-E52 VanDerWaalsContact CE2-CD 3.45Å; F32-E52 HydrophobicContact CE2-CG 4.13Å; F32-E52 WeakPolarHBondContact CE2-OE1 3.45Å; F32-E52 HydrophobicContact CZ-CB 4.08Å; F32-E52 HydrophobicContact CZ-CG 4.45Å; F32-E52 VanDerWaalsContact CZ-OE2 3.25Å; F32-E52 WeakPolarHBondContact CZ-OE2 3.48Å; F32-E52 PolarHBondContact N-O 2.81Å; F32-E52 PolarHBondContact O-N 3.35Å; S34-E52 WeakPolarHBondContact CB-OE1 3.27Å; S34-E52 PolarHBondContact OG-OE1 3.03Å; F50-E52 HydrophobicContact CE2-CG 4.09Å; E52-R54 IonicContact OE2-NH2 2.83Å; E52-R54 PolarHBondContact OE2-NH2 3.12Å; E52-R54 VanDerWaalsContact OE2-NH2 3.09Å
53M93.1Very high86Confident66 Ų6678.6 Ų78.633%0.32537%0.372SS..EExtended strand (participates in β ladder)trans-70.1132.7179.2-63.1-57.990.400111Y20 A51 I56Y20-M53 HydrophobicContact CD1-CE 3.37Å; Y20-M53 HydrophobicContact CD1-SD 4.11Å; Y20-M53 HydrophobicContact CE1-CE 3.53Å; Y20-M53 HydrophobicContact CE1-SD 3.87Å; Y20-M53 HydrophobicContact CG-CE 4.24Å; A51-M53 HydrophobicContact CB-CE 3.2Å; A51-M53 WeakPolarHBondContact O-CE 3.23Å; A51-M53 PolarHBondContact O-N 3.18Å; M53-I56 HydrophobicContact CB-CD1 3.95Å; M53-I56 HydrophobicContact CB-CG1 4.02Å; M53-I56 HydrophobicContact CG-CD1 4.27Å; M53-I56 HydrophobicContact CG-CG1 4.41Å
54R91.4Very high85.4Confident171 Ų17179 Ų7965%0.64537%0.374SS*.EExtended strand (participates in β ladder)trans-116.4-31.2176.4-64.8-67.6171166.8-5.6112.4S30 F32 E52S30-R54 PolarHBondContact O-N 3.39Å; F32-R54 HydrophobicContact CD1-CG 4.16Å; F32-R54 HydrophobicContact CE1-CG 4.11Å; F32-R54 VanDerWaalsContact CZ-NH2 3.27Å; E52-R54 IonicContact OE2-NH2 2.83Å; E52-R54 PolarHBondContact OE2-NH2 3.12Å; E52-R54 VanDerWaalsContact OE2-NH2 3.09Å
55S88.7Confident85Confident58 Ų5887.4 Ų87.441%0.40641%0.408SS..EExtended strand (participates in β ladder)trans-132.4128.6172.8-164.10000109.7Y29 S30Y29-S55 WeakPolarHBondContact CA-O 3.4Å; S30-S55 PolarHBondContact N-O 3.5Å; S30-S55 PolarHBondContact O-N 2.92Å; S30-S55 VanDerWaalsContact OG-CB 3.25Å; S30-S55 WeakPolarHBondContact OG-CB 3.49Å
56I82.9Confident84.6Confident49 Ų4993 Ų9325%0.25143%0.429SS..EExtended strand (participates in β ladder)trans-127.1103.9174.1-57.1175.2000106.3Y29 M53 N58 Y61Y29-I56 HydrophobicContact CD1-CB 4.34Å; Y29-I56 HydrophobicContact CD1-CG1 4.19Å; Y29-I56 HydrophobicContact CD1-CG2 3.75Å; Y29-I56 HydrophobicContact CE1-CG2 3.55Å; M53-I56 HydrophobicContact CB-CD1 3.95Å; M53-I56 HydrophobicContact CB-CG1 4.02Å; M53-I56 HydrophobicContact CG-CD1 4.27Å; M53-I56 HydrophobicContact CG-CG1 4.41Å; I56-N58 HydrophobicContact CG2-CB 4.35Å; I56-Y61 HydrophobicContact CD1-CD2 4.36Å; I56-Y61 HydrophobicContact CD1-CE1 4.01Å; I56-Y61 HydrophobicContact CD1-CE2 3.56Å; I56-Y61 VanDerWaalsContact CD1-OH 3.29Å; I56-Y61 WeakPolarHBondContact CD1-OH 3.47Å; I56-Y61 HydrophobicContact CG2-CD1 4.35Å; I56-Y61 HydrophobicContact CG2-CD2 3.46Å; I56-Y61 VanDerWaalsContact CG2-CD2 3.46Å; I56-Y61 HydrophobicContact CG2-CE2 3.77Å; I56-Y61 HydrophobicContact CG2-CG 3.78Å
57F75.1Confident84.2Confident156 Ų15690.5 Ų90.568%0.68443%0.426SS*.EExtended strand (participates in β ladder)trans-103.287.4174.8-161-92.8000108.6S27 N28S27-F57 VanDerWaalsContact CA-O 3.3Å; S27-F57 WeakPolarHBondContact CA-O 3.43Å; S27-F57 WeakPolarHBondContact CB-O 3.33Å; N28-F57 PolarHBondContact N-O 2.82Å; N28-F57 PolarHBondContact O-N 2.95Å
58N68Low83.8Confident30 Ų3087.4 Ų87.416%0.1642%0.422CS..  trans-139.7128.1174.6179-28.9000108.3S27 Y29 I56 D60 Y61S27-N58 VanDerWaalsContact OG-CB 3.27Å; S27-N58 WeakPolarHBondContact OG-CB 3.34Å; S27-N58 PolarHBondContact OG-ND2 3.07Å; S27-N58 VanDerWaalsContact OG-ND2 3.08Å; Y29-N58 PolarHBondContact OH-ND2 2.92Å; I56-N58 HydrophobicContact CG2-CB 4.35Å; N58-D60 PolarHBondContact O-N 2.92Å; N58-D60 WeakPolarHBondContact OD1-CA 3.31Å; N58-D60 WeakPolarHBondContact OD1-CB 3.3Å; N58-D60 PolarHBondContact OD1-N 2.89Å; N58-Y61 WeakPolarHBondContact O-CB 3.41Å; N58-Y61 PolarHBondContact O-N 2.83Å
59R62.2Low83.5Confident241 Ų24193 Ų9391%0.90946%0.456SS*.THydrogen-bonded Turntrans-65.6-25-177.3-158.3-178.5-95.4-130.71.2112.6
60D67.1Low83.3Confident105 Ų10596.3 Ų96.356%0.56147%0.471SS*.THydrogen-bonded Turntrans-95.7-2.2-179.3-56.3-33.9000113.2N58 F62 T63N58-D60 PolarHBondContact O-N 2.92Å; N58-D60 WeakPolarHBondContact OD1-CA 3.31Å; N58-D60 WeakPolarHBondContact OD1-CB 3.3Å; N58-D60 PolarHBondContact OD1-N 2.89Å; D60-F62 PolarHBondContact O-N 2.9Å; D60-F62 VanDerWaalsContact O-N 3.11Å; D60-T63 PolarHBondContact O-N 3.49Å; D60-T63 VanDerWaalsContact O-N 3.13Å; D60-T63 PolarHBondContact O-OG1 3.24Å
61Y65.8Low83.1Confident38 Ų3896.4 Ų96.415%0.14949%0.486CS..G310 helixtrans-57.9-35.3-173.5-166.8-104.7000112.7F2 I56 N58 T63 N64F2-Y61 HydrophobicContact CD1-CE1 4.36Å; F2-Y61 HydrophobicContact CD2-CD1 4.46Å; F2-Y61 AromaticContact CD2-CE1 3.69Å; F2-Y61 HydrophobicContact CD2-CE1 3.69Å; F2-Y61 HydrophobicContact CE1-CE1 4.04Å; F2-Y61 AromaticContact CE2-CD1 3.69Å; F2-Y61 HydrophobicContact CE2-CD1 3.69Å; F2-Y61 AromaticContact CE2-CE1 3.3Å; F2-Y61 HydrophobicContact CE2-CE1 3.3Å; F2-Y61 HydrophobicContact CG-CE1 4.22Å; F2-Y61 AromaticContact CZ-CD1 3.86Å; F2-Y61 HydrophobicContact CZ-CD1 3.86Å; F2-Y61 AromaticContact CZ-CE1 3.51Å; F2-Y61 HydrophobicContact CZ-CE1 3.51Å; F2-Y61 AromaticContact CZ-CZ 3.93Å; F2-Y61 VanDerWaalsContact CZ-O 3.31Å; F2-Y61 WeakPolarHBondContact CZ-O 3.27Å; I56-Y61 HydrophobicContact CD1-CD2 4.36Å; I56-Y61 HydrophobicContact CD1-CE1 4.01Å; I56-Y61 HydrophobicContact CD1-CE2 3.56Å; I56-Y61 VanDerWaalsContact CD1-OH 3.29Å; I56-Y61 WeakPolarHBondContact CD1-OH 3.47Å; I56-Y61 HydrophobicContact CG2-CD1 4.35Å; I56-Y61 HydrophobicContact CG2-CD2 3.46Å; I56-Y61 VanDerWaalsContact CG2-CD2 3.46Å; I56-Y61 HydrophobicContact CG2-CE2 3.77Å; I56-Y61 HydrophobicContact CG2-CG 3.78Å; N58-Y61 WeakPolarHBondContact O-CB 3.41Å; N58-Y61 PolarHBondContact O-N 2.83Å; Y61-T63 VanDerWaalsContact C-N 3.26Å; Y61-T63 PolarHBondContact O-N 3.29Å; Y61-N64 PolarHBondContact O-N 3.26Å
62F67.8Low82.8Confident182 Ų18296.6 Ų96.680%0.79848%0.483SS*.G310 helixtrans-70.4-15.9-176.6-64.4-75.6000114.9D60D60-F62 PolarHBondContact O-N 2.9Å; D60-F62 VanDerWaalsContact O-N 3.11Å
63T76.7Confident82.3Confident113 Ų11398 Ų9869%0.69349%0.493SS*.G310 helixtrans-98.4-7.2179.859.40000112.9D60 Y61D60-T63 PolarHBondContact O-N 3.49Å; D60-T63 VanDerWaalsContact O-N 3.13Å; D60-T63 PolarHBondContact O-OG1 3.24Å; Y61-T63 VanDerWaalsContact C-N 3.26Å; Y61-T63 PolarHBondContact O-N 3.29Å
64N80.4Confident81.8Confident41 Ų4196.5 Ų96.522%0.21949%0.49CS..  trans-70.6140.7-178.5-70.7-29.3000112.1Y61 Y66Y61-N64 PolarHBondContact O-N 3.26Å; N64-Y66 HydrophobicContact CB-CD1 4.11Å; N64-Y66 HydrophobicContact CB-CE1 3.85Å; N64-Y66 PolarHBondContact ND2-OH 3.38Å
65K86.3Confident81.4Confident214 Ų21492.7 Ų92.793%0.9348%0.475SS*.SBendtrans-96.27.6176-62.7-173.5179.5-1800113.6
66Y88.8Confident81.2Confident117 Ų11799.8 Ų99.846%0.45949%0.493SS..  trans-123147.2-178.561.2-95.4000111.1F2 N64 G68 V69F2-Y66 WeakPolarHBondContact CE1-O 3.48Å; N64-Y66 HydrophobicContact CB-CD1 4.11Å; N64-Y66 HydrophobicContact CB-CE1 3.85Å; N64-Y66 PolarHBondContact ND2-OH 3.38Å; Y66-G68 VanDerWaalsContact CD2-O 3.31Å; Y66-G68 WeakPolarHBondContact CD2-O 3.19Å; Y66-V69 HydrophobicContact CE2-CG2 4.22Å
67D89.3Confident81.4Confident83 Ų83102.4 Ų102.444%0.44451%0.507SS..SBendtrans-86.3-21-177-68.2-40.2000113.7F2 S3F2-D67 VanDerWaalsContact CA-OD1 3.26Å; F2-D67 WeakPolarHBondContact CA-OD1 3.3Å; F2-D67 WeakPolarHBondContact CD1-OD1 3.31Å; S3-D67 WeakPolarHBondContact CB-OD2 3.35Å; S3-D67 PolarHBondContact N-OD1 3.3Å; S3-D67 PolarHBondContact OG-OD2 2.88Å; S3-D67 VanDerWaalsContact OG-OD2 3.08Å
68G90.1Very high82.1Confident51 Ų5196.4 Ų96.453%0.52648%0.484SS..  trans-170.3-171.7-17400000113.5Y66Y66-G68 VanDerWaalsContact CD2-O 3.31Å; Y66-G68 WeakPolarHBondContact CD2-O 3.19Å
69V91.4Very high83Confident125 Ų125101.8 Ų101.876%0.75851%0.506SS*.  trans-132.1134.4-175.41790000110Y66Y66-V69 HydrophobicContact CE2-CG2 4.22Å
70I93.7Very high84.4Confident95 Ų9593.4 Ų93.449%0.48748%0.476SS..  trans-107.2119.4169.3-62.5177.6000108.4M72 M85I70-M72 HydrophobicContact CG2-SD 4.03Å; I70-M85 HydrophobicContact CG2-CB 4.1Å; I70-M85 HydrophobicContact CG2-CE 3.71Å; I70-M85 HydrophobicContact CG2-CG 4.37Å
71G92.2Very high85.7Confident50 Ų5091 Ų9152%0.51548%0.477SS..  trans-77.3124.1176.600000112.1
72M92.1Very high87.1Confident30 Ų3090.9 Ų90.915%0.14848%0.477CS..  trans-109.430.7179.7-61.8-61.2-72.400112.7I70 M85 F86 F100 M116 L118 W141I70-M72 HydrophobicContact CG2-SD 4.03Å; M72-M85 HydrophobicContact CE-CE 4.23Å; M72-M85 HydrophobicContact SD-CE 3.57Å; M72-M85 VanDerWaalsContact SD-CE 3.57Å; M72-F86 HydrophobicContact CE-CB 4.06Å; M72-F86 HydrophobicContact CE-CD2 4.17Å; M72-F86 HydrophobicContact CE-CG 4.23Å; M72-F86 HydrophobicContact SD-CB 4.44Å; M72-F100 HydrophobicContact CB-CE2 4.26Å; M72-F100 HydrophobicContact CB-CZ 4.04Å; M72-F100 HydrophobicContact CE-CB 4.44Å; M72-F100 HydrophobicContact CE-CD1 3.72Å; M72-F100 HydrophobicContact CE-CD2 4.04Å; M72-F100 HydrophobicContact CE-CE1 3.91Å; M72-F100 HydrophobicContact CE-CE2 4.24Å; M72-F100 HydrophobicContact CE-CG 3.79Å; M72-F100 HydrophobicContact CE-CZ 4.17Å; M72-M116 HydrophobicContact CE-SD 4.36Å; M72-L118 HydrophobicContact CE-CD2 4.07Å; M72-W141 PolarHBondContact O-NE1 2.76Å
73S86.2Confident88.4Confident42 Ų4286.4 Ų86.429%0.29446%0.46SS..  trans-64.9150.7178168.90000112R75 N139S73-R75 PolarHBondContact O-N 3.14Å; S73-R75 VanDerWaalsContact O-N 3.15Å; S73-R75 WeakPolarHBondContact OG-CG 3.15Å; S73-R75 PolarHBondContact OG-N 3.42Å; S73-N139 PolarHBondContact OG-O 2.94Å; S73-N139 VanDerWaalsContact OG-O 3.07Å
74S81.2Confident89.2Confident35 Ų3581.9 Ų81.925%0.24543%0.433CS..SBendtrans-65.9-6.217256.60000114.7R76 I140S74-R76 PolarHBondContact O-N 2.98Å; S74-I140 PolarHBondContact OG-N 3.31Å; S74-I140 VanDerWaalsContact OG-N 3.16Å
75R83Confident89.9Confident91 Ų9180.4 Ų80.434%0.34343%0.425SS..  trans-62.8130.9176.8-75.2178.5-166.2-106.34.1111.6S73 I77 P84 N139S73-R75 PolarHBondContact O-N 3.14Å; S73-R75 VanDerWaalsContact O-N 3.15Å; S73-R75 WeakPolarHBondContact OG-CG 3.15Å; S73-R75 PolarHBondContact OG-N 3.42Å; R75-I77 VanDerWaalsContact C-N 3.33Å; R75-I77 WeakPolarHBondContact CB-O 3.46Å; R75-P84 VanDerWaalsContact O-CG 3.32Å; R75-P84 WeakPolarHBondContact O-CG 3.36Å; R75-N139 VanDerWaalsContact CG-CA 3.49Å; R75-N139 HydrophobicContact CG-CB 3.57Å; R75-N139 VanDerWaalsContact CG-O 3.27Å; R75-N139 WeakPolarHBondContact CG-O 3.27Å; R75-N139 VanDerWaalsContact CZ-CB 3.43Å; R75-N139 VanDerWaalsContact CZ-ND2 3.35Å; R75-N139 PolarHBondContact NE-O 2.83Å; R75-N139 PolarHBondContact NH2-ND2 2.91Å
76R84.7Confident90.2Very high207 Ų20771 Ų7178%0.78138%0.384SS*.SBendtrans-72-28.4165.5-66.9-177.9178.9-96-0.1112.8S74 P84S74-R76 PolarHBondContact O-N 2.98Å; R76-P84 VanDerWaalsContact O-CD 3.23Å; R76-P84 WeakPolarHBondContact O-CD 3.38Å
77I86.7Confident90.4Very high104 Ų10466.8 Ų66.853%0.53337%0.371SS..SBendtrans-134.8127.3178.3-56.1178.5000108.6R75R75-I77 VanDerWaalsContact C-N 3.33Å; R75-I77 WeakPolarHBondContact CB-O 3.46Å
78S90.5Very high90.7Very high30 Ų3063.6 Ų63.621%0.2135%0.354CS..  trans-68.8168.7177.768.80000112.2F80 G81 K82S78-F80 PolarHBondContact O-N 2.56Å; S78-F80 PolarHBondContact OG-N 3.36Å; S78-G81 PolarHBondContact O-N 3.05Å; S78-K82 VanDerWaalsContact CB-O 3.31Å; S78-K82 WeakPolarHBondContact CB-O 3.33Å; S78-K82 PolarHBondContact N-O 2.99Å; S78-K82 PolarHBondContact OG-N 3.46Å; S78-K82 VanDerWaalsContact OG-N 3.14Å; S78-K82 PolarHBondContact OG-O 3.08Å
79K87.8Confident90.9Very high143 Ų14361.2 Ų61.262%0.62233%0.329SS*.THydrogen-bonded Turntrans-57.6-17.4174.771.9180-174.3178.80114.1
80F91.6Very high91Very high65 Ų6557.9 Ų57.929%0.28531%0.307SS..THydrogen-bonded Turntrans-100.711.7179.7-57.7-78.9000113.1Y20 H21 V22 W33 S78 K82Y20-F80 HydrophobicContact CD2-CD2 4.32Å; Y20-F80 HydrophobicContact CD2-CE1 4.22Å; Y20-F80 AromaticContact CD2-CE2 3.85Å; Y20-F80 HydrophobicContact CD2-CE2 3.85Å; Y20-F80 AromaticContact CD2-CZ 3.77Å; Y20-F80 HydrophobicContact CD2-CZ 3.77Å; Y20-F80 HydrophobicContact CE2-CD2 4.03Å; Y20-F80 HydrophobicContact CE2-CE1 4.4Å; Y20-F80 AromaticContact CE2-CE2 3.31Å; Y20-F80 HydrophobicContact CE2-CE2 3.31Å; Y20-F80 AromaticContact CE2-CZ 3.51Å; Y20-F80 HydrophobicContact CE2-CZ 3.51Å; H21-F80 WeakPolarHBondContact O-CZ 3.42Å; V22-F80 HydrophobicContact CB-CZ 4.49Å; W33-F80 HydrophobicContact CH2-CB 4.38Å; W33-F80 HydrophobicContact CH2-CD2 4.16Å; W33-F80 HydrophobicContact CZ2-CB 3.49Å; W33-F80 VanDerWaalsContact CZ2-CB 3.49Å; W33-F80 HydrophobicContact CZ2-CD1 4.33Å; W33-F80 AromaticContact CZ2-CD2 3.54Å; W33-F80 HydrophobicContact CZ2-CD2 3.54Å; W33-F80 HydrophobicContact CZ2-CE2 4.22Å; W33-F80 AromaticContact CZ2-CG 3.57Å; W33-F80 HydrophobicContact CZ2-CG 3.57Å; S78-F80 PolarHBondContact O-N 2.56Å; S78-F80 PolarHBondContact OG-N 3.36Å; F80-K82 HydrophobicContact CB-CG 4.27Å; F80-K82 PolarHBondContact O-N 3.29Å
81G93Very high90.9Very high55 Ų5557.2 Ų57.257%0.56732%0.315SS*.SBendtrans75.27-178.900000114.6S78S78-G81 PolarHBondContact O-N 3.05Å
82K95Very high91Very high36 Ų3657 Ų5716%0.15730%0.302CS..PPolyproline II helixtrans-94.6143.3-179.7-48.5-58.6178.9175.60111.6D16 S18 W33 S78 F80 P84D16-K82 IonicContact OD1-NZ 3.09Å; D16-K82 IonicContact OD2-NZ 3.7Å; D16-K82 PolarHBondContact OD2-NZ 3.35Å; S18-K82 PolarHBondContact OG-NZ 2.82Å; W33-K82 HydrophobicContact CD2-CD 4.31Å; W33-K82 HydrophobicContact CD2-CG 3.92Å; W33-K82 HydrophobicContact CE3-CD 4.42Å; W33-K82 HydrophobicContact CE3-CG 3.84Å; W33-K82 HydrophobicContact CH2-CB 4.29Å; W33-K82 HydrophobicContact CH2-CG 3.81Å; W33-K82 HydrophobicContact CZ2-CG 3.87Å; W33-K82 HydrophobicContact CZ3-CB 4.23Å; W33-K82 HydrophobicContact CZ3-CG 3.79Å; S78-K82 VanDerWaalsContact CB-O 3.31Å; S78-K82 WeakPolarHBondContact CB-O 3.33Å; S78-K82 PolarHBondContact N-O 2.99Å; S78-K82 PolarHBondContact OG-N 3.46Å; S78-K82 VanDerWaalsContact OG-N 3.14Å; S78-K82 PolarHBondContact OG-O 3.08Å; F80-K82 HydrophobicContact CB-CG 4.27Å; F80-K82 PolarHBondContact O-N 3.29Å; K82-P84 WeakPolarHBondContact O-CD 3.46Å
83I95Very high90.7Very high87 Ų8758.8 Ų58.845%0.44633%0.328SS..PPolyproline II helixtrans-74.3122.3176.3-55.8178.2000109.1Q48 P87 N88Q48-I83 PolarHBondContact NE2-O 3.03Å; I83-P87 HydrophobicContact CG2-CB 4.04Å; I83-N88 HydrophobicContact CG2-CB 3.89Å
84P94.9Very high90.7Very high19 Ų1958.9 Ų58.912%0.12333%0.327CS..PPolyproline II helixtrans-65161.9175.9-24.238.2000112.7R75 R76 K82 F86 P87 N88R75-P84 VanDerWaalsContact O-CG 3.32Å; R75-P84 WeakPolarHBondContact O-CG 3.36Å; R76-P84 VanDerWaalsContact O-CD 3.23Å; R76-P84 WeakPolarHBondContact O-CD 3.38Å; K82-P84 WeakPolarHBondContact O-CD 3.46Å; P84-F86 PolarHBondContact O-N 2.85Å; P84-P87 HydrophobicContact CB-CG 4.33Å; P84-P87 WeakPolarHBondContact O-CD 3.3Å; P84-N88 WeakPolarHBondContact O-CB 3.34Å; P84-N88 PolarHBondContact O-N 3.45Å; P84-N88 VanDerWaalsContact O-N 3.12Å
85M94.4Very high91.1Very high9 Ų965.5 Ų65.54%0.04436%0.359CS..Hα-helixtrans-56.2-51-172.7-176.6-80-77.400112.9I40 I45 I70 M72 N88 L89I40-M85 HydrophobicContact CD1-CE 3.87Å; I40-M85 HydrophobicContact CD1-SD 4.19Å; I45-M85 HydrophobicContact CD1-CG 3.71Å; I45-M85 HydrophobicContact CD1-SD 3.48Å; I45-M85 WeakPolarHBondContact CD1-SD 3.16Å; I70-M85 HydrophobicContact CG2-CB 4.1Å; I70-M85 HydrophobicContact CG2-CE 3.71Å; I70-M85 HydrophobicContact CG2-CG 4.37Å; M72-M85 HydrophobicContact CE-CE 4.23Å; M72-M85 HydrophobicContact SD-CE 3.57Å; M72-M85 VanDerWaalsContact SD-CE 3.57Å; M85-N88 PolarHBondContact O-N 2.62Å; M85-L89 WeakPolarHBondContact O-CB 3.36Å; M85-L89 PolarHBondContact O-N 2.6Å; M85-L89 HydrophobicContact SD-CB 4.31Å; M85-L89 HydrophobicContact SD-CD2 4.36Å
86F93.7Very high91.5Very high18 Ų1862.9 Ų62.98%0.07935%0.351CS..Hα-helixtrans-66-46.5-173.9-170.8-110000113.3M72 P84 N88 L89 L90 M96 I99 F100 L118M72-F86 HydrophobicContact CE-CB 4.06Å; M72-F86 HydrophobicContact CE-CD2 4.17Å; M72-F86 HydrophobicContact CE-CG 4.23Å; M72-F86 HydrophobicContact SD-CB 4.44Å; P84-F86 PolarHBondContact O-N 2.85Å; F86-N88 VanDerWaalsContact C-N 3.3Å; F86-N88 PolarHBondContact O-N 2.92Å; F86-L89 HydrophobicContact CD2-CD2 4.08Å; F86-L89 HydrophobicContact CE2-CD2 4.35Å; F86-L89 WeakPolarHBondContact O-CB 3.41Å; F86-L89 PolarHBondContact O-N 2.88Å; F86-L90 HydrophobicContact CD1-CD1 4.21Å; F86-L90 HydrophobicContact CE1-CD1 3.84Å; F86-L90 HydrophobicContact CE1-CG 4.44Å; F86-L90 HydrophobicContact CZ-CD1 4.25Å; F86-L90 HydrophobicContact CZ-CD2 4.35Å; F86-L90 HydrophobicContact CZ-CG 4.44Å; F86-L90 WeakPolarHBondContact O-CG 3.2Å; F86-L90 PolarHBondContact O-N 3.25Å; F86-L90 VanDerWaalsContact O-N 3.09Å; F86-M96 HydrophobicContact CE2-SD 4.43Å; F86-I99 WeakPolarHBondContact CZ-O 3.4Å; F86-F100 AromaticContact CD1-CD1 3.82Å; F86-F100 HydrophobicContact CD1-CD1 3.82Å; F86-F100 AromaticContact CD1-CE1 3.92Å; F86-F100 HydrophobicContact CD1-CE1 3.92Å; F86-F100 HydrophobicContact CD2-CD1 4.09Å; F86-F100 AromaticContact CE1-CD1 3.68Å; F86-F100 HydrophobicContact CE1-CD1 3.68Å; F86-F100 HydrophobicContact CE1-CE1 4.1Å; F86-F100 HydrophobicContact CE2-CB 4.36Å; F86-F100 AromaticContact CE2-CD1 3.98Å; F86-F100 HydrophobicContact CE2-CD1 3.98Å; F86-F100 HydrophobicContact CG-CD1 4.02Å; F86-F100 HydrophobicContact CG-CE1 4.3Å; F86-F100 AromaticContact CZ-CD1 3.78Å; F86-F100 HydrophobicContact CZ-CD1 3.78Å; F86-L118 HydrophobicContact CD2-CD2 3.98Å; F86-L118 HydrophobicContact CE2-CD2 3.97Å
87P93Very high91.9Very high27 Ų2757.9 Ų57.918%0.17534%0.34CS..Hα-helixtrans-56.4-39.5169.2-26.633.5000114.2I83 P84 L90 A91I83-P87 HydrophobicContact CG2-CB 4.04Å; P84-P87 HydrophobicContact CB-CG 4.33Å; P84-P87 WeakPolarHBondContact O-CD 3.3Å; P87-L90 PolarHBondContact O-N 2.57Å; P87-A91 WeakPolarHBondContact O-CB 3.44Å; P87-A91 PolarHBondContact O-N 3Å
88N95.1Very high92.3Very high17 Ų1757.3 Ų57.39%0.09134%0.343CS..Hα-helixtrans-69.6-38.5178.5-168.327.6000111.8I45 R46 Q48 I83 P84 M85 F86 L90 A91 N92I45-N88 HydrophobicContact CG2-CB 4.16Å; I45-N88 WeakPolarHBondContact CG2-ND2 3.26Å; R46-N88 PolarHBondContact O-ND2 3.37Å; Q48-N88 VanDerWaalsContact OE1-CB 3.24Å; Q48-N88 PolarHBondContact OE1-ND2 3.23Å; I83-N88 HydrophobicContact CG2-CB 3.89Å; P84-N88 WeakPolarHBondContact O-CB 3.34Å; P84-N88 PolarHBondContact O-N 3.45Å; P84-N88 VanDerWaalsContact O-N 3.12Å; M85-N88 PolarHBondContact O-N 2.62Å; F86-N88 VanDerWaalsContact C-N 3.3Å; F86-N88 PolarHBondContact O-N 2.92Å; N88-L90 VanDerWaalsContact C-N 3.35Å; N88-L90 PolarHBondContact O-N 3.08Å; N88-A91 CarbonylContact O-C 3.58Å; N88-A91 PolarHBondContact O-N 2.87Å; N88-N92 PolarHBondContact O-N 3.06Å; N88-N92 PolarHBondContact O-ND2 3.45Å; N88-N92 PolarHBondContact OD1-ND2 2.82Å
89L94.3Very high92.4Very high0 Ų059.4 Ų59.40%035%0.351CS..Hα-helixtrans-56.6-47.8173.3171.264.3000111.2L43 I45 M85 F86 A91 N92 V94 M96 L118L43-L89 HydrophobicContact CB-CD1 4.11Å; L43-L89 HydrophobicContact CD1-CD1 4.28Å; L43-L89 HydrophobicContact CD1-CD2 4.22Å; L43-L89 HydrophobicContact CD2-CD1 4.38Å; I45-L89 HydrophobicContact CD1-CB 4.13Å; I45-L89 HydrophobicContact CD1-CD1 4.11Å; I45-L89 HydrophobicContact CG1-CB 3.94Å; I45-L89 HydrophobicContact CG1-CD1 3.58Å; I45-L89 HydrophobicContact CG1-CG 4.29Å; M85-L89 WeakPolarHBondContact O-CB 3.36Å; M85-L89 PolarHBondContact O-N 2.6Å; M85-L89 HydrophobicContact SD-CB 4.31Å; M85-L89 HydrophobicContact SD-CD2 4.36Å; F86-L89 HydrophobicContact CD2-CD2 4.08Å; F86-L89 HydrophobicContact CE2-CD2 4.35Å; F86-L89 WeakPolarHBondContact O-CB 3.41Å; F86-L89 PolarHBondContact O-N 2.88Å; L89-A91 VanDerWaalsContact C-N 3.33Å; L89-A91 PolarHBondContact O-N 2.55Å; L89-N92 WeakPolarHBondContact O-CB 3.31Å; L89-N92 PolarHBondContact O-N 3.13Å; L89-V94 HydrophobicContact CD1-CG2 3.8Å; L89-M96 HydrophobicContact CD1-CE 3.8Å; L89-M96 HydrophobicContact CD2-CE 3.66Å; L89-M96 HydrophobicContact CD2-SD 4.12Å; L89-M96 HydrophobicContact CG-CE 3.65Å; L89-M96 HydrophobicContact CG-SD 4.45Å; L89-L118 HydrophobicContact CD2-CD1 3.93Å
90L92.1Very high92.8Very high56 Ų5654.5 Ų54.529%0.29333%0.33SS..Hα-helixtrans-62.8-40.5176-63.4173.6000111.6F86 P87 N88 N92 G93 M96 P98F86-L90 HydrophobicContact CD1-CD1 4.21Å; F86-L90 HydrophobicContact CE1-CD1 3.84Å; F86-L90 HydrophobicContact CE1-CG 4.44Å; F86-L90 HydrophobicContact CZ-CD1 4.25Å; F86-L90 HydrophobicContact CZ-CD2 4.35Å; F86-L90 HydrophobicContact CZ-CG 4.44Å; F86-L90 WeakPolarHBondContact O-CG 3.2Å; F86-L90 PolarHBondContact O-N 3.25Å; F86-L90 VanDerWaalsContact O-N 3.09Å; P87-L90 PolarHBondContact O-N 2.57Å; N88-L90 VanDerWaalsContact C-N 3.35Å; N88-L90 PolarHBondContact O-N 3.08Å; L90-N92 VanDerWaalsContact C-N 3.25Å; L90-N92 PolarHBondContact O-N 2.81Å; L90-G93 PolarHBondContact O-N 3.36Å; L90-M96 HydrophobicContact CD2-CG 3.78Å; L90-M96 HydrophobicContact CD2-SD 4.11Å; L90-P98 HydrophobicContact CD1-CB 3.85Å; L90-P98 HydrophobicContact CD2-CB 4.41Å
91A93.2Very high93.1Very high81 Ų8152.7 Ų52.767%0.66933%0.325SS*.Hα-helixtrans-67.9-21.9177.200000113.8P87 N88 L89 G93P87-A91 WeakPolarHBondContact O-CB 3.44Å; P87-A91 PolarHBondContact O-N 3Å; N88-A91 CarbonylContact O-C 3.58Å; N88-A91 PolarHBondContact O-N 2.87Å; L89-A91 VanDerWaalsContact C-N 3.33Å; L89-A91 PolarHBondContact O-N 2.55Å; A91-G93 PolarHBondContact O-N 2.93Å
92N94.3Very high93.3Very high46 Ų4655.3 Ų55.325%0.24632%0.321CS..THydrogen-bonded Turntrans-74.25.6173.4-86.4-102.2000113R46 N88 L89 L90R46-N92 WeakPolarHBondContact CB-OD1 3.46Å; R46-N92 PolarHBondContact N-OD1 2.9Å; N88-N92 PolarHBondContact O-N 3.06Å; N88-N92 PolarHBondContact O-ND2 3.45Å; N88-N92 PolarHBondContact OD1-ND2 2.82Å; L89-N92 WeakPolarHBondContact O-CB 3.31Å; L89-N92 PolarHBondContact O-N 3.13Å; L90-N92 VanDerWaalsContact C-N 3.25Å; L90-N92 PolarHBondContact O-N 2.81Å
93G86Confident93.4Very high66 Ų6656.5 Ų56.568%0.6833%0.325SS*.THydrogen-bonded Turntrans79.724169.500000114.1L90 A91 N95L90-G93 PolarHBondContact O-N 3.36Å; A91-G93 PolarHBondContact O-N 2.93Å; G93-N95 PolarHBondContact O-N 2.91Å
94V86.2Confident93.5Very high45 Ų4558.3 Ų58.327%0.27334%0.335SS..  trans-74.1127.3175.9-169.10000109.3L43 L89 M96L43-V94 HydrophobicContact CD2-CG1 3.82Å; L43-V94 HydrophobicContact CD2-CG2 4.42Å; L89-V94 HydrophobicContact CD1-CG2 3.8Å; V94-M96 VanDerWaalsContact C-N 3.29Å; V94-M96 HydrophobicContact CB-CE 3.51Å; V94-M96 HydrophobicContact CG1-CB 4.5Å; V94-M96 HydrophobicContact CG1-CE 3.34Å; V94-M96 HydrophobicContact CG2-CE 4.11Å; V94-M96 PolarHBondContact O-N 3.03Å
95N89Confident93.6Very high174 Ų17459.6 Ų59.693%0.9334%0.341SS*.  trans-74.581.7177.3-171.941.7000110.2G93G93-N95 PolarHBondContact O-N 2.91Å
96M90.8Very high93.6Very high35 Ų3567.9 Ų67.917%0.17238%0.38CS..SBendtrans-142.3156.9178.676.4171.783.100110.5L43 F86 L89 L90 V94 L118L43-M96 HydrophobicContact CD1-CE 4.25Å; L43-M96 HydrophobicContact CD2-CE 3.93Å; F86-M96 HydrophobicContact CE2-SD 4.43Å; L89-M96 HydrophobicContact CD1-CE 3.8Å; L89-M96 HydrophobicContact CD2-CE 3.66Å; L89-M96 HydrophobicContact CD2-SD 4.12Å; L89-M96 HydrophobicContact CG-CE 3.65Å; L89-M96 HydrophobicContact CG-SD 4.45Å; L90-M96 HydrophobicContact CD2-CG 3.78Å; L90-M96 HydrophobicContact CD2-SD 4.11Å; V94-M96 VanDerWaalsContact C-N 3.29Å; V94-M96 HydrophobicContact CB-CE 3.51Å; V94-M96 HydrophobicContact CG1-CB 4.5Å; V94-M96 HydrophobicContact CG1-CE 3.34Å; V94-M96 HydrophobicContact CG2-CE 4.11Å; V94-M96 PolarHBondContact O-N 3.03Å; M96-L118 HydrophobicContact SD-CB 4.38Å
97D94.5Very high93.6Very high102 Ų10273.6 Ų73.655%0.54541%0.407SS..  trans-66.5147170.8-71.2-28.3000110.7I99 G119D97-I99 HydrophobicContact CB-CD1 4.36Å; D97-I99 HydrophobicContact CB-CG1 3.93Å; D97-I99 PolarHBondContact O-N 3.08Å; D97-G119 WeakPolarHBondContact O-CA 3.13Å
98P93.1Very high93.4Very high93 Ų9380.2 Ų80.260%0.60444%0.441SS*.SBendtrans-7842.8-178.534.5-37.6000112.6L90L90-P98 HydrophobicContact CD1-CB 3.85Å; L90-P98 HydrophobicContact CD2-CB 4.41Å
99I94.4Very high93.2Very high73 Ų7383.3 Ų83.337%0.37448%0.476SS..  trans-126.8159-179.666.6175000111F86 D97 G119F86-I99 WeakPolarHBondContact CZ-O 3.4Å; D97-I99 HydrophobicContact CB-CD1 4.36Å; D97-I99 HydrophobicContact CB-CG1 3.93Å; D97-I99 PolarHBondContact O-N 3.08Å; I99-G119 WeakPolarHBondContact O-CA 3.29Å; I99-G119 PolarHBondContact O-N 2.82Å
100F95.2Very high93.1Very high41 Ų4184.2 Ų84.218%0.1848%0.484CS..EExtended strand (participates in β ladder)trans-142.5151.8166.856-93.8000108.9M72 F86 F102 V117 L118 W141M72-F100 HydrophobicContact CB-CE2 4.26Å; M72-F100 HydrophobicContact CB-CZ 4.04Å; M72-F100 HydrophobicContact CE-CB 4.44Å; M72-F100 HydrophobicContact CE-CD1 3.72Å; M72-F100 HydrophobicContact CE-CD2 4.04Å; M72-F100 HydrophobicContact CE-CE1 3.91Å; M72-F100 HydrophobicContact CE-CE2 4.24Å; M72-F100 HydrophobicContact CE-CG 3.79Å; M72-F100 HydrophobicContact CE-CZ 4.17Å; F86-F100 AromaticContact CD1-CD1 3.82Å; F86-F100 HydrophobicContact CD1-CD1 3.82Å; F86-F100 AromaticContact CD1-CE1 3.92Å; F86-F100 HydrophobicContact CD1-CE1 3.92Å; F86-F100 HydrophobicContact CD2-CD1 4.09Å; F86-F100 AromaticContact CE1-CD1 3.68Å; F86-F100 HydrophobicContact CE1-CD1 3.68Å; F86-F100 HydrophobicContact CE1-CE1 4.1Å; F86-F100 HydrophobicContact CE2-CB 4.36Å; F86-F100 AromaticContact CE2-CD1 3.98Å; F86-F100 HydrophobicContact CE2-CD1 3.98Å; F86-F100 HydrophobicContact CG-CD1 4.02Å; F86-F100 HydrophobicContact CG-CE1 4.3Å; F86-F100 AromaticContact CZ-CD1 3.78Å; F86-F100 HydrophobicContact CZ-CD1 3.78Å; F100-F102 HydrophobicContact CD2-CD2 4.3Å; F100-F102 AromaticContact CD2-CE2 3.58Å; F100-F102 HydrophobicContact CD2-CE2 3.58Å; F100-F102 HydrophobicContact CD2-CZ 4.26Å; F100-F102 AromaticContact CE2-CE2 3.71Å; F100-F102 HydrophobicContact CE2-CE2 3.71Å; F100-F102 HydrophobicContact CE2-CZ 4.48Å; F100-V117 CarbonylContact C-O 3.57Å; F100-V117 WeakPolarHBondContact CA-O 3.31Å; F100-V117 VanDerWaalsContact CB-O 3.29Å; F100-V117 WeakPolarHBondContact CB-O 3.41Å; F100-L118 HydrophobicContact CB-CD2 3.88Å; F100-W141 AromaticContact CE1-CZ2 3.92Å; F100-W141 HydrophobicContact CE1-CZ2 3.92Å; F100-W141 AromaticContact CZ-CE2 3.92Å; F100-W141 AromaticContact CZ-CZ2 3.74Å; F100-W141 HydrophobicContact CZ-CZ2 3.74Å; F100-W141 AromaticContact CZ-NE1 3.75Å
101S97.3Very high93.2Very high26 Ų2688.2 Ų88.218%0.18251%0.513CS..EExtended strand (participates in β ladder)trans-132.1158.3-179.1720000111.5M116 V117 G120S101-M116 WeakPolarHBondContact O-CA 3Å; S101-V117 PolarHBondContact N-O 2.98Å; S101-V117 PolarHBondContact O-N 3.21Å; S101-G120 PolarHBondContact OG-O 2.89Å
102F97.6Very high93.2Very high110 Ų11088.5 Ų88.548%0.48250%0.503SS..EExtended strand (participates in β ladder)trans-125.7131.3175.2-66.7-86000110F100 L104 E115 M116F100-F102 HydrophobicContact CD2-CD2 4.3Å; F100-F102 AromaticContact CD2-CE2 3.58Å; F100-F102 HydrophobicContact CD2-CE2 3.58Å; F100-F102 HydrophobicContact CD2-CZ 4.26Å; F100-F102 AromaticContact CE2-CE2 3.71Å; F100-F102 HydrophobicContact CE2-CE2 3.71Å; F100-F102 HydrophobicContact CE2-CZ 4.48Å; F102-L104 HydrophobicContact CB-CG 4.44Å; F102-E115 CarbonylContact C-O 3.54Å; F102-E115 WeakPolarHBondContact CA-O 3.42Å; F102-M116 HydrophobicContact CD1-CB 3.93Å; F102-M116 HydrophobicContact CD1-CG 3.93Å; F102-M116 HydrophobicContact CE1-CB 3.8Å; F102-M116 HydrophobicContact CE1-CG 3.49Å; F102-M116 VanDerWaalsContact CE1-CG 3.49Å; F102-M116 HydrophobicContact CE1-SD 3.54Å; F102-M116 VanDerWaalsContact CE1-SD 3.54Å; F102-M116 HydrophobicContact CZ-CG 3.89Å; F102-M116 HydrophobicContact CZ-SD 3.63Å
103Y97.6Very high93.3Very high62 Ų6289 Ų8924%0.24352%0.519CS..EExtended strand (participates in β ladder)trans-103.8128.5154.6166.3-110.4000107.5N105 G114 E115 Y125Y103-N105 HydrophobicContact CE1-CB 3.99Å; Y103-N105 PolarHBondContact OH-ND2 2.75Å; Y103-G114 CarbonylContact O-C 3.52Å; Y103-G114 WeakPolarHBondContact O-CA 3.39Å; Y103-E115 HydrophobicContact CD1-CB 4.48Å; Y103-E115 PolarHBondContact N-O 3.09Å; Y103-E115 PolarHBondContact O-N 2.61Å; Y103-Y125 AromaticContact CD1-CD1 3.79Å; Y103-Y125 HydrophobicContact CD1-CD1 3.79Å; Y103-Y125 AromaticContact CD1-CD2 3.77Å; Y103-Y125 HydrophobicContact CD1-CD2 3.77Å; Y103-Y125 AromaticContact CD1-CE1 3.93Å; Y103-Y125 HydrophobicContact CD1-CE1 3.93Å; Y103-Y125 AromaticContact CD1-CE2 3.88Å; Y103-Y125 HydrophobicContact CD1-CE2 3.88Å; Y103-Y125 AromaticContact CD1-CG 3.75Å; Y103-Y125 HydrophobicContact CD1-CG 3.75Å; Y103-Y125 AromaticContact CD1-CZ 3.98Å; Y103-Y125 AromaticContact CD2-CD1 3.98Å; Y103-Y125 HydrophobicContact CD2-CD1 3.98Å; Y103-Y125 HydrophobicContact CD2-CD2 4.45Å; Y103-Y125 AromaticContact CD2-CG 3.78Å; Y103-Y125 HydrophobicContact CD2-CG 3.78Å; Y103-Y125 AromaticContact CE1-CD1 3.79Å; Y103-Y125 HydrophobicContact CE1-CD1 3.79Å; Y103-Y125 AromaticContact CE1-CE1 3.74Å; Y103-Y125 HydrophobicContact CE1-CE1 3.74Å; Y103-Y125 HydrophobicContact CE1-CE2 4.48Å; Y103-Y125 HydrophobicContact CE1-CG 4.23Å; Y103-Y125 AromaticContact CE2-CD1 3.95Å; Y103-Y125 HydrophobicContact CE2-CD1 3.95Å; Y103-Y125 HydrophobicContact CE2-CG 4.24Å; Y103-Y125 AromaticContact CG-CD1 3.89Å; Y103-Y125 HydrophobicContact CG-CD1 3.89Å; Y103-Y125 AromaticContact CG-CD2 3.72Å; Y103-Y125 HydrophobicContact CG-CD2 3.72Å; Y103-Y125 HydrophobicContact CG-CE1 4.47Å; Y103-Y125 HydrophobicContact CG-CE2 4.31Å; Y103-Y125 AromaticContact CG-CG 3.49Å; Y103-Y125 HydrophobicContact CG-CG 3.49Å; Y103-Y125 VanDerWaalsContact CG-CG 3.49Å; Y103-Y125 AromaticContact CZ-CD1 3.86Å
104L97.1Very high93.8Very high124 Ų12487.5 Ų87.565%0.64950%0.503SS*.EExtended strand (participates in β ladder)trans-123115176.4-60.2177.4000107.7F102 Q106F102-L104 HydrophobicContact CB-CG 4.44Å; L104-Q106 PolarHBondContact O-N 2.89Å
105N96.3Very high94.3Very high46 Ų4688.6 Ų88.625%0.24651%0.505CS..  trans-75.8128.4178.5-164.6-18.8000109.4Y103 E107 A110 I112 G113Y103-N105 HydrophobicContact CE1-CB 3.99Å; Y103-N105 PolarHBondContact OH-ND2 2.75Å; N105-E107 WeakPolarHBondContact OD1-CB 3.27Å; N105-E107 PolarHBondContact OD1-N 3.45Å; N105-A110 WeakPolarHBondContact ND2-CB 3.48Å; N105-I112 VanDerWaalsContact CB-O 3.27Å; N105-I112 WeakPolarHBondContact CB-O 3.44Å; N105-I112 PolarHBondContact ND2-O 3.18Å; N105-G113 WeakPolarHBondContact CB-O 3.47Å; N105-G113 PolarHBondContact N-O 3.18Å
106Q95Very high94.6Very high184 Ų18483.8 Ų83.886%0.8648%0.478SS*.  trans-88.3-11.5179.8-59.5-170.310.900112.7L104 N108L104-Q106 PolarHBondContact O-N 2.89Å; Q106-N108 PolarHBondContact O-N 2.97Å
107E94.1Very high94.8Very high138 Ų13883.6 Ų83.665%0.64548%0.479SS*.SBendtrans-78.5114.9177.4-174.4179.6-17600111N105 G109 A110N105-E107 WeakPolarHBondContact OD1-CB 3.27Å; N105-E107 PolarHBondContact OD1-N 3.45Å; E107-G109 PolarHBondContact O-N 3.35Å; E107-A110 HydrophobicContact CB-CB 4.17Å; E107-A110 HydrophobicContact CG-CB 4.41Å; E107-A110 WeakPolarHBondContact O-CB 3.27Å; E107-A110 PolarHBondContact O-N 3.19Å
108N89.2Confident94.8Very high166 Ų16680.3 Ų80.389%0.88846%0.461SS*.THydrogen-bonded Turntrans-64.7121.9175.7-76.7-38.8000110.9Q106Q106-N108 PolarHBondContact O-N 2.97Å
109G89.6Confident94.9Very high81 Ų8176.7 Ų76.784%0.83544%0.441SS*.THydrogen-bonded Turntrans89.15177.800000114.4E107E107-G109 PolarHBondContact O-N 3.35Å
110A92.8Very high94.9Very high19 Ų1974 Ų7416%0.15743%0.431CS..  trans-57.7145.5170.900000111.3N105 E107 I112N105-A110 WeakPolarHBondContact ND2-CB 3.48Å; E107-A110 HydrophobicContact CB-CB 4.17Å; E107-A110 HydrophobicContact CG-CB 4.41Å; E107-A110 WeakPolarHBondContact O-CB 3.27Å; E107-A110 PolarHBondContact O-N 3.19Å; A110-I112 PolarHBondContact O-N 3.09Å
111P93.7Very high95Very high141 Ų14174.7 Ų74.792%0.91644%0.438SS*.SBendtrans-57.5-32179-2634.2000113.8
112I93.7Very high95Very high87 Ų8775 Ų7545%0.44644%0.438SS..  trans-116.3110.1175.6-59.8174.5000107.8N105 A110 G114N105-I112 VanDerWaalsContact CB-O 3.27Å; N105-I112 WeakPolarHBondContact CB-O 3.44Å; N105-I112 PolarHBondContact ND2-O 3.18Å; A110-I112 PolarHBondContact O-N 3.09Å; I112-G114 VanDerWaalsContact C-N 3.32Å
113G95.4Very high95Very high57 Ų5774.4 Ų74.459%0.58845%0.445SS*.  trans-76.7-18.2177.500000113.9N105N105-G113 WeakPolarHBondContact CB-O 3.47Å; N105-G113 PolarHBondContact N-O 3.18Å
114G96.4Very high95Very high33 Ų3378.9 Ų78.934%0.3447%0.468SS..EExtended strand (participates in β ladder)trans165.1173.6178.200000111.9Y103 I112Y103-G114 CarbonylContact O-C 3.52Å; Y103-G114 WeakPolarHBondContact O-CA 3.39Å; I112-G114 VanDerWaalsContact C-N 3.32Å
115E96.7Very high94.9Very high69 Ų6976.2 Ų76.232%0.32245%0.45SS..EExtended strand (participates in β ladder)trans-138.1139.3176.2-176.6176.5-109.600109.5F102 Y103 V117 N122 Y125F102-E115 CarbonylContact C-O 3.54Å; F102-E115 WeakPolarHBondContact CA-O 3.42Å; Y103-E115 HydrophobicContact CD1-CB 4.48Å; Y103-E115 PolarHBondContact N-O 3.09Å; Y103-E115 PolarHBondContact O-N 2.61Å; E115-V117 HydrophobicContact CG-CG2 4.11Å; E115-V117 WeakPolarHBondContact OE2-CG2 3.25Å; E115-N122 WeakPolarHBondContact OE2-CB 3.31Å; E115-N122 PolarHBondContact OE2-ND2 2.94Å; E115-Y125 HydrophobicContact CB-CD2 4.43Å; E115-Y125 HydrophobicContact CB-CE2 3.98Å; E115-Y125 WeakPolarHBondContact OE2-CE2 3.36Å
116M96.1Very high94.9Very high72 Ų7277.5 Ų77.536%0.35545%0.453SS..EExtended strand (participates in β ladder)trans-112.3126.2164.2-176.7-17675.200108.3M72 S101 F102 L118M72-M116 HydrophobicContact CE-SD 4.36Å; S101-M116 WeakPolarHBondContact O-CA 3Å; F102-M116 HydrophobicContact CD1-CB 3.93Å; F102-M116 HydrophobicContact CD1-CG 3.93Å; F102-M116 HydrophobicContact CE1-CB 3.8Å; F102-M116 HydrophobicContact CE1-CG 3.49Å; F102-M116 VanDerWaalsContact CE1-CG 3.49Å; F102-M116 HydrophobicContact CE1-SD 3.54Å; F102-M116 VanDerWaalsContact CE1-SD 3.54Å; F102-M116 HydrophobicContact CZ-CG 3.89Å; F102-M116 HydrophobicContact CZ-SD 3.63Å; M116-L118 HydrophobicContact CE-CD1 4.03Å; M116-L118 HydrophobicContact CE-CD2 3.73Å; M116-L118 HydrophobicContact CE-CG 3.85Å; M116-L118 HydrophobicContact SD-CD2 4.28Å
117V95.7Very high95Very high32 Ų3278 Ų7819%0.19446%0.455CS..EExtended strand (participates in β ladder)trans-103.9129173.7-174.60000108.5F100 S101 E115 N122F100-V117 CarbonylContact C-O 3.57Å; F100-V117 WeakPolarHBondContact CA-O 3.31Å; F100-V117 VanDerWaalsContact CB-O 3.29Å; F100-V117 WeakPolarHBondContact CB-O 3.41Å; S101-V117 PolarHBondContact N-O 2.98Å; S101-V117 PolarHBondContact O-N 3.21Å; E115-V117 HydrophobicContact CG-CG2 4.11Å; E115-V117 WeakPolarHBondContact OE2-CG2 3.25Å; V117-N122 HydrophobicContact CG2-CB 4.11Å
118L94.3Very high95.1Very high32 Ų3274.2 Ų74.217%0.16845%0.454CS..EExtended strand (participates in β ladder)trans-101.3121.3170.1-63.5174.6000107.7I40 L43 M72 F86 L89 M96 F100 M116I40-L118 HydrophobicContact CD1-CD1 4.49Å; L43-L118 HydrophobicContact CD1-CB 4.17Å; L43-L118 HydrophobicContact CD1-CD1 3.57Å; M72-L118 HydrophobicContact CE-CD2 4.07Å; F86-L118 HydrophobicContact CD2-CD2 3.98Å; F86-L118 HydrophobicContact CE2-CD2 3.97Å; L89-L118 HydrophobicContact CD2-CD1 3.93Å; M96-L118 HydrophobicContact SD-CB 4.38Å; F100-L118 HydrophobicContact CB-CD2 3.88Å; M116-L118 HydrophobicContact CE-CD1 4.03Å; M116-L118 HydrophobicContact CE-CD2 3.73Å; M116-L118 HydrophobicContact CE-CG 3.85Å; M116-L118 HydrophobicContact SD-CD2 4.28Å
119G94.4Very high95.4Very high18 Ų1874.2 Ų74.219%0.18645%0.454CS..SBendtrans91.513.2178.100000116.1D97 I99D97-G119 WeakPolarHBondContact O-CA 3.13Å; I99-G119 WeakPolarHBondContact O-CA 3.29Å; I99-G119 PolarHBondContact O-N 2.82Å
120G95.6Very high95.7Very high16 Ų1675 Ų7517%0.16543%0.434CS..SBendtrans178.4-162.4-176.700000113.5S101S101-G120 PolarHBondContact OG-O 2.89Å
121V97.2Very high95.8Very high56 Ų5682.3 Ų82.334%0.33947%0.465SS..  trans-133.5151.6174-620000108.8F126 F130V121-F126 HydrophobicContact CB-CE1 4.18Å; V121-F126 HydrophobicContact CG2-CE1 3.89Å; V121-F126 HydrophobicContact CG2-CZ 4.21Å; V121-F130 HydrophobicContact CB-CE2 4.23Å; V121-F130 HydrophobicContact CB-CZ 4.46Å; V121-F130 HydrophobicContact CG1-CE2 3.82Å; V121-F130 HydrophobicContact CG1-CZ 4.02Å; V121-F130 HydrophobicContact CG2-CE2 4.23Å
122N97.2Very high95.8Very high33 Ų3384.3 Ų84.318%0.17646%0.456CS..  trans-97.8113171.9-175.6-11.9000109.6E115 V117 E124 Y125 F126E115-N122 WeakPolarHBondContact OE2-CB 3.31Å; E115-N122 PolarHBondContact OE2-ND2 2.94Å; V117-N122 HydrophobicContact CG2-CB 4.11Å; N122-E124 PolarHBondContact O-N 3.25Å; N122-E124 WeakPolarHBondContact OD1-CB 3.46Å; N122-E124 PolarHBondContact OD1-N 3.11Å; N122-Y125 HydrophobicContact CB-CD2 3.88Å; N122-Y125 HydrophobicContact CB-CE2 4.42Å; N122-Y125 VanDerWaalsContact ND2-CE2 3.25Å; N122-Y125 WeakPolarHBondContact ND2-CE2 3.44Å; N122-Y125 PolarHBondContact O-N 2.98Å; N122-F126 WeakPolarHBondContact O-CD1 3.31Å
123P97Very high95.9Very high96 Ų9684.4 Ų84.462%0.62346%0.457SS*.G310 helixtrans-67.6-10.8-177.429.5-35.7000114.3Y125 F126P123-Y125 PolarHBondContact O-N 3.27Å; P123-F126 VanDerWaalsContact CA-CE1 3.49Å; P123-F126 HydrophobicContact CB-CE1 4.27Å
124E96.7Very high95.8Very high157 Ų15786.8 Ų86.873%0.73446%0.462SS*.G310 helixtrans-72.9-15.7174.5-62.1-172.3158.800113.1N122N122-E124 PolarHBondContact O-N 3.25Å; N122-E124 WeakPolarHBondContact OD1-CB 3.46Å; N122-E124 PolarHBondContact OD1-N 3.11Å
125Y96.1Very high95.6Very high68 Ų6887.9 Ų87.927%0.26746%0.462SS..G310 helixtrans-112.811.2-170-64.2-43000114.9Y103 E115 N122 P123Y103-Y125 AromaticContact CD1-CD1 3.79Å; Y103-Y125 HydrophobicContact CD1-CD1 3.79Å; Y103-Y125 AromaticContact CD1-CD2 3.77Å; Y103-Y125 HydrophobicContact CD1-CD2 3.77Å; Y103-Y125 AromaticContact CD1-CE1 3.93Å; Y103-Y125 HydrophobicContact CD1-CE1 3.93Å; Y103-Y125 AromaticContact CD1-CE2 3.88Å; Y103-Y125 HydrophobicContact CD1-CE2 3.88Å; Y103-Y125 AromaticContact CD1-CG 3.75Å; Y103-Y125 HydrophobicContact CD1-CG 3.75Å; Y103-Y125 AromaticContact CD1-CZ 3.98Å; Y103-Y125 AromaticContact CD2-CD1 3.98Å; Y103-Y125 HydrophobicContact CD2-CD1 3.98Å; Y103-Y125 HydrophobicContact CD2-CD2 4.45Å; Y103-Y125 AromaticContact CD2-CG 3.78Å; Y103-Y125 HydrophobicContact CD2-CG 3.78Å; Y103-Y125 AromaticContact CE1-CD1 3.79Å; Y103-Y125 HydrophobicContact CE1-CD1 3.79Å; Y103-Y125 AromaticContact CE1-CE1 3.74Å; Y103-Y125 HydrophobicContact CE1-CE1 3.74Å; Y103-Y125 HydrophobicContact CE1-CE2 4.48Å; Y103-Y125 HydrophobicContact CE1-CG 4.23Å; Y103-Y125 AromaticContact CE2-CD1 3.95Å; Y103-Y125 HydrophobicContact CE2-CD1 3.95Å; Y103-Y125 HydrophobicContact CE2-CG 4.24Å; Y103-Y125 AromaticContact CG-CD1 3.89Å; Y103-Y125 HydrophobicContact CG-CD1 3.89Å; Y103-Y125 AromaticContact CG-CD2 3.72Å; Y103-Y125 HydrophobicContact CG-CD2 3.72Å; Y103-Y125 HydrophobicContact CG-CE1 4.47Å; Y103-Y125 HydrophobicContact CG-CE2 4.31Å; Y103-Y125 AromaticContact CG-CG 3.49Å; Y103-Y125 HydrophobicContact CG-CG 3.49Å; Y103-Y125 VanDerWaalsContact CG-CG 3.49Å; Y103-Y125 AromaticContact CZ-CD1 3.86Å; E115-Y125 HydrophobicContact CB-CD2 4.43Å; E115-Y125 HydrophobicContact CB-CE2 3.98Å; E115-Y125 WeakPolarHBondContact OE2-CE2 3.36Å; N122-Y125 HydrophobicContact CB-CD2 3.88Å; N122-Y125 HydrophobicContact CB-CE2 4.42Å; N122-Y125 VanDerWaalsContact ND2-CE2 3.25Å; N122-Y125 WeakPolarHBondContact ND2-CE2 3.44Å; N122-Y125 PolarHBondContact O-N 2.98Å; P123-Y125 PolarHBondContact O-N 3.27Å
126F96.1Very high95.4Very high72 Ų7288.8 Ų88.832%0.31647%0.472SS..  trans-148.7158.6171.970.8-85.5000112V121 N122 P123 G128 F130V121-F126 HydrophobicContact CB-CE1 4.18Å; V121-F126 HydrophobicContact CG2-CE1 3.89Å; V121-F126 HydrophobicContact CG2-CZ 4.21Å; N122-F126 WeakPolarHBondContact O-CD1 3.31Å; P123-F126 VanDerWaalsContact CA-CE1 3.49Å; P123-F126 HydrophobicContact CB-CE1 4.27Å; F126-G128 WeakPolarHBondContact CD2-O 3.35Å; F126-G128 VanDerWaalsContact CE2-O 3.27Å; F126-G128 WeakPolarHBondContact CE2-O 3.25Å; F126-F130 HydrophobicContact CD1-CE2 4.21Å; F126-F130 AromaticContact CD1-CZ 3.96Å; F126-F130 HydrophobicContact CD1-CZ 3.96Å; F126-F130 HydrophobicContact CD2-CE2 4.17Å; F126-F130 HydrophobicContact CD2-CZ 4.23Å; F126-F130 AromaticContact CE1-CE2 3.86Å; F126-F130 HydrophobicContact CE1-CE2 3.86Å; F126-F130 HydrophobicContact CE1-CZ 4.06Å; F126-F130 HydrophobicContact CE2-CD2 4.37Å; F126-F130 AromaticContact CE2-CE2 3.84Å; F126-F130 HydrophobicContact CE2-CE2 3.84Å; F126-F130 HydrophobicContact CE2-CZ 4.34Å; F126-F130 HydrophobicContact CG-CE2 4.35Å; F126-F130 HydrophobicContact CG-CZ 4.04Å; F126-F130 HydrophobicContact CZ-CD2 4.49Å; F126-F130 AromaticContact CZ-CE2 3.68Å; F126-F130 HydrophobicContact CZ-CE2 3.68Å; F126-F130 HydrophobicContact CZ-CZ 4.27Å
127E96.5Very high94.9Very high194 Ų19490.1 Ų90.191%0.90748%0.477SS*.  trans-120.9144.7172.7-65.1-178.3-176.500109.4
128G96.5Very high94.2Very high59 Ų5995.7 Ų95.761%0.60851%0.505SS*.SBendtrans76.5-161.6-178.600000113.8F126F126-G128 WeakPolarHBondContact CD2-O 3.35Å; F126-G128 VanDerWaalsContact CE2-O 3.27Å; F126-G128 WeakPolarHBondContact CE2-O 3.25Å
129D95.5Very high93.5Very high167 Ų16796.9 Ų96.989%0.89351%0.512SS*.PPolyproline II helixtrans-101.6154.2-177.7-66.6-45.3000112
130F96.1Very high93.2Very high97 Ų97100.3 Ų100.343%0.42553%0.525SS..PPolyproline II helixtrans-75.1134.9172.5-73.7-72.7000112.1V121 F126 Y132V121-F130 HydrophobicContact CB-CE2 4.23Å; V121-F130 HydrophobicContact CB-CZ 4.46Å; V121-F130 HydrophobicContact CG1-CE2 3.82Å; V121-F130 HydrophobicContact CG1-CZ 4.02Å; V121-F130 HydrophobicContact CG2-CE2 4.23Å; F126-F130 HydrophobicContact CD1-CE2 4.21Å; F126-F130 AromaticContact CD1-CZ 3.96Å; F126-F130 HydrophobicContact CD1-CZ 3.96Å; F126-F130 HydrophobicContact CD2-CE2 4.17Å; F126-F130 HydrophobicContact CD2-CZ 4.23Å; F126-F130 AromaticContact CE1-CE2 3.86Å; F126-F130 HydrophobicContact CE1-CE2 3.86Å; F126-F130 HydrophobicContact CE1-CZ 4.06Å; F126-F130 HydrophobicContact CE2-CD2 4.37Å; F126-F130 AromaticContact CE2-CE2 3.84Å; F126-F130 HydrophobicContact CE2-CE2 3.84Å; F126-F130 HydrophobicContact CE2-CZ 4.34Å; F126-F130 HydrophobicContact CG-CE2 4.35Å; F126-F130 HydrophobicContact CG-CZ 4.04Å; F126-F130 HydrophobicContact CZ-CD2 4.49Å; F126-F130 AromaticContact CZ-CE2 3.68Å; F126-F130 HydrophobicContact CZ-CE2 3.68Å; F126-F130 HydrophobicContact CZ-CZ 4.27Å; F130-Y132 HydrophobicContact CB-CD2 4.16Å; F130-Y132 HydrophobicContact CB-CE1 4.44Å; F130-Y132 HydrophobicContact CB-CE2 3.5Å
131E94.8Very high93Very high172 Ų172106.9 Ų106.980%0.80455%0.545SS*.PPolyproline II helixtrans-90.8124.1162.2-171.7179.4172.700109.9
132Y94.4Very high92.8Very high184 Ų184105.4 Ų105.472%0.72254%0.539SS*.  trans-105122.2-179.5-66.9-86.3000111.3F130F130-Y132 HydrophobicContact CB-CD2 4.16Å; F130-Y132 HydrophobicContact CB-CE1 4.44Å; F130-Y132 HydrophobicContact CB-CE2 3.5Å
133I94.2Very high92.6Very high89 Ų89107.2 Ų107.246%0.45655%0.551SS.*  trans-107.9127175.7-55.3175.6000108.8V143I133-V143 HydrophobicContact CB-CB 4.46Å; I133-V143 HydrophobicContact CB-CG1 4.15Å; I133-V143 HydrophobicContact CG2-CB 3.91Å; I133-V143 HydrophobicContact CG2-CG1 4.03Å
134P93.3Very high92.4Very high107 Ų107104.9 Ų104.970%0.69555%0.545SS*.  trans-64.3141.1178.826.6-34.2000111.3
135T92.5Very high92Very high56 Ų56105.5 Ų105.534%0.34455%0.549SS..BIsolated β-bridgetrans-70.7139.7174.354.40000111.1W141 A142T135-W141 HydrophobicContact CG2-CE3 3.79Å; T135-W141 HydrophobicContact CG2-CZ3 4.14Å; T135-A142 CarbonylContact C-O 3.53Å; T135-A142 VanDerWaalsContact CA-O 3.22Å; T135-A142 WeakPolarHBondContact CA-O 3.3Å
136V92.8Very high91.5Very high87 Ų87108 Ų10853%0.52758%0.577SS.*SBendtrans-85.2-13.4176.5-65.10000113.4A142V136-A142 HydrophobicContact CG2-CB 3.92Å; V136-A142 WeakPolarHBondContact CG2-O 3.45Å; V136-A142 PolarHBondContact N-O 2.83Å
137H85.5Confident90.2Very high101 Ų101119.9 Ų119.947%0.46862%0.62SS.*  trans-134.7139.7179-61.6111.8000111.2N139 I140H137-N139 PolarHBondContact O-N 3.13Å; H137-N139 VanDerWaalsContact O-N 3.15Å; H137-I140 HydrophobicContact CB-CG2 3.8Å
138N80.4Confident89.9Confident148 Ų148116.2 Ų116.279%0.79161%0.605SS**THydrogen-bonded Turntrans-77.14.3-179.2-66.4-15.1000114.4
139N81.6Confident89.5Confident58 Ų58119.2 Ų119.231%0.3161%0.605SS.*THydrogen-bonded Turntrans-136.42.1-163.674.7-8.2000114.1S73 R75 H137S73-N139 PolarHBondContact OG-O 2.94Å; S73-N139 VanDerWaalsContact OG-O 3.07Å; R75-N139 VanDerWaalsContact CG-CA 3.49Å; R75-N139 HydrophobicContact CG-CB 3.57Å; R75-N139 VanDerWaalsContact CG-O 3.27Å; R75-N139 WeakPolarHBondContact CG-O 3.27Å; R75-N139 VanDerWaalsContact CZ-CB 3.43Å; R75-N139 VanDerWaalsContact CZ-ND2 3.35Å; R75-N139 PolarHBondContact NE-O 2.83Å; R75-N139 PolarHBondContact NH2-ND2 2.91Å; H137-N139 PolarHBondContact O-N 3.13Å; H137-N139 VanDerWaalsContact O-N 3.15Å
140I87.1Confident89.2Confident90 Ų90116.6 Ų116.646%0.46259%0.589SS.*SBendtrans-153.7152174.3-174.8167.8000107.5S74 H137 A142S74-I140 PolarHBondContact OG-N 3.31Å; S74-I140 VanDerWaalsContact OG-N 3.16Å; H137-I140 HydrophobicContact CB-CG2 3.8Å; I140-A142 VanDerWaalsContact C-N 3.25Å; I140-A142 HydrophobicContact CG2-CB 3.78Å; I140-A142 PolarHBondContact O-N 3.18Å
141W92Very high88.8Confident153 Ų153117.7 Ų117.758%0.5860%0.599SS**  trans-75.981.6168.6-59.8113.7000109.2M72 F100 T135M72-W141 PolarHBondContact O-NE1 2.76Å; F100-W141 AromaticContact CE1-CZ2 3.92Å; F100-W141 HydrophobicContact CE1-CZ2 3.92Å; F100-W141 AromaticContact CZ-CE2 3.92Å; F100-W141 AromaticContact CZ-CZ2 3.74Å; F100-W141 HydrophobicContact CZ-CZ2 3.74Å; F100-W141 AromaticContact CZ-NE1 3.75Å; T135-W141 HydrophobicContact CG2-CE3 3.79Å; T135-W141 HydrophobicContact CG2-CZ3 4.14Å
142A92.5Very high88.4Confident25 Ų25114.3 Ų114.321%0.20759%0.586CS.*  trans-119.9131.4176.700000109.7T135 V136 I140T135-A142 CarbonylContact C-O 3.53Å; T135-A142 VanDerWaalsContact CA-O 3.22Å; T135-A142 WeakPolarHBondContact CA-O 3.3Å; V136-A142 HydrophobicContact CG2-CB 3.92Å; V136-A142 WeakPolarHBondContact CG2-O 3.45Å; V136-A142 PolarHBondContact N-O 2.83Å; I140-A142 VanDerWaalsContact C-N 3.25Å; I140-A142 HydrophobicContact CG2-CB 3.78Å; I140-A142 PolarHBondContact O-N 3.18Å
143V92.9Very high88Confident72 Ų72109.7 Ų109.744%0.43658%0.577SS.*BIsolated β-bridgetrans-119.6150.6178.5-64.70000110.1I133 M145I133-V143 HydrophobicContact CB-CB 4.46Å; I133-V143 HydrophobicContact CB-CG1 4.15Å; I133-V143 HydrophobicContact CG2-CB 3.91Å; I133-V143 HydrophobicContact CG2-CG1 4.03Å; V143-M145 HydrophobicContact CG2-CG 4.48Å
144G92Very high87.6Confident47 Ų47111.1 Ų111.149%0.48559%0.586SS.*  trans-77.8134.4170.100000110.2
145M89.4Confident87.1Confident170 Ų170111.5 Ų111.584%0.83758%0.577SS**  trans-119.6126.1173.3-64.5-176.87100109.2V143V143-M145 HydrophobicContact CG2-CG 4.48Å
146S86.2Confident86.7Confident121 Ų121116.1 Ų116.185%0.84660%0.597SS**  trans-73.8140.2166.249.70000109.6
147R67.6Low86.1Confident321 Ų321118.7 Ų118.7100%1.21160%0.603SS**  trans-760168.2-86.3-173.1172.2-172.3-1.2111.4

Retrieved 147 of 147 residues in 173 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).