A0A5K4F8P6_SCHMA Loading...

BPTI/Kunitz inhibitor domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4F8P6, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 83 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
1M70.6Confident88Confident203 Ų203122.5 Ų122.5100%162%0.624SS**  0-45.10-77.1161.445.800111.1V3 K4 L5M1-V3 PolarHBondContact O-N 3.18Å; M1-K4 PolarHBondContact O-N 3.3Å; M1-L5 PolarHBondContact O-N 3.2Å
2E82.7Confident88.1Confident149 Ų149123.2 Ų123.270%0.69662%0.619SS**Hα-helixtrans-45.9-52.6178.8-56.9-51.6136.800115.3K4 L5 L6E2-K4 PolarHBondContact O-N 3.36Å; E2-L5 PolarHBondContact O-N 2.99Å; E2-L6 PolarHBondContact O-N 3.21Å
3V86.7Confident88.2Confident98 Ų98119.8 Ų119.859%0.59461%0.608SS**Hα-helixtrans-63-40.3-176.4-179.50000112M1 L5 L6 F7M1-V3 PolarHBondContact O-N 3.18Å; V3-L5 PolarHBondContact O-N 3.49Å; V3-L6 PolarHBondContact O-N 3.02Å; V3-F7 HydrophobicContact CG1-CD2 3.7Å; V3-F7 HydrophobicContact CG1-CE2 3.46Å; V3-F7 VanDerWaalsContact CG1-CE2 3.46Å; V3-F7 WeakPolarHBondContact O-CD2 3.24Å; V3-F7 PolarHBondContact O-N 3.36Å
4K87.2Confident88.1Confident170 Ų170116.6 Ų116.674%0.73960%0.598SS**Hα-helixtrans-64.3-40.9177.8-70.3-173.6178.3-177.80111.3M1 E2 F7 V8M1-K4 PolarHBondContact O-N 3.3Å; E2-K4 PolarHBondContact O-N 3.36Å; K4-F7 PolarHBondContact O-N 3.09Å; K4-V8 WeakPolarHBondContact O-CG2 3.16Å; K4-V8 PolarHBondContact O-N 3.42Å; K4-V8 VanDerWaalsContact O-N 3.09Å
5L89.2Confident87.8Confident99 Ų99113 Ų11352%0.51859%0.586SS.*Hα-helixtrans-64.7-43.9177.3-178.560.2000111.1M1 E2 V3 F7 V8 L9M1-L5 PolarHBondContact O-N 3.2Å; E2-L5 PolarHBondContact O-N 2.99Å; V3-L5 PolarHBondContact O-N 3.49Å; L5-F7 PolarHBondContact O-N 3.18Å; L5-V8 PolarHBondContact O-N 3.44Å; L5-L9 HydrophobicContact CD1-CG 4.41Å; L5-L9 HydrophobicContact CG-CD1 4.27Å; L5-L9 HydrophobicContact CG-CG 4.49Å; L5-L9 WeakPolarHBondContact O-CG 3.36Å; L5-L9 PolarHBondContact O-N 2.91Å
6L91.5Very high87.5Confident110 Ų110112.1 Ų112.158%0.57658%0.578SS**Hα-helixtrans-59.7-44176.2-175.262.6000111.8E2 V3 V8 L9 V10E2-L6 PolarHBondContact O-N 3.21Å; V3-L6 PolarHBondContact O-N 3.02Å; L6-V8 PolarHBondContact O-N 3.45Å; L6-L9 PolarHBondContact O-N 3.36Å; L6-V10 HydrophobicContact CD1-CG2 4.37Å; L6-V10 HydrophobicContact CG-CG2 4.44Å; L6-V10 WeakPolarHBondContact O-CB 3.47Å; L6-V10 VanDerWaalsContact O-CG2 3.24Å; L6-V10 WeakPolarHBondContact O-CG2 3.47Å; L6-V10 PolarHBondContact O-N 2.87Å
7F91.8Very high87Confident138 Ų138112.5 Ų112.561%0.60558%0.581SS**Hα-helixtrans-59.5-43.4174.6-84.7-69.6000112.4V3 K4 L5 V10 L11V3-F7 HydrophobicContact CG1-CD2 3.7Å; V3-F7 HydrophobicContact CG1-CE2 3.46Å; V3-F7 VanDerWaalsContact CG1-CE2 3.46Å; V3-F7 WeakPolarHBondContact O-CD2 3.24Å; V3-F7 PolarHBondContact O-N 3.36Å; K4-F7 PolarHBondContact O-N 3.09Å; L5-F7 PolarHBondContact O-N 3.18Å; F7-V10 PolarHBondContact O-N 3.24Å; F7-L11 WeakPolarHBondContact O-CB 3.37Å; F7-L11 VanDerWaalsContact O-CG 3.26Å; F7-L11 WeakPolarHBondContact O-CG 3.26Å; F7-L11 PolarHBondContact O-N 2.94Å
8V92.8Very high86.6Confident92 Ų92112.2 Ų112.256%0.55858%0.584SS**Hα-helixtrans-63.9-43177.2172.70000111.5K4 L5 L6 L11 F12K4-V8 WeakPolarHBondContact O-CG2 3.16Å; K4-V8 PolarHBondContact O-N 3.42Å; K4-V8 VanDerWaalsContact O-N 3.09Å; L5-V8 PolarHBondContact O-N 3.44Å; L6-V8 PolarHBondContact O-N 3.45Å; V8-L11 PolarHBondContact O-N 3.31Å; V8-F12 WeakPolarHBondContact O-CB 3.45Å; V8-F12 PolarHBondContact O-N 3.49Å
9L92.6Very high85.8Confident93 Ų93113.5 Ų113.549%0.48759%0.591SS.*Hα-helixtrans-63.2-44.2176.2-69.9176.7000111.7L5 L6 L11 F12 V13L5-L9 HydrophobicContact CD1-CG 4.41Å; L5-L9 HydrophobicContact CG-CD1 4.27Å; L5-L9 HydrophobicContact CG-CG 4.49Å; L5-L9 WeakPolarHBondContact O-CG 3.36Å; L5-L9 PolarHBondContact O-N 2.91Å; L6-L9 PolarHBondContact O-N 3.36Å; L9-L11 PolarHBondContact O-N 2.87Å; L9-F12 PolarHBondContact O-N 2.92Å; L9-V13 WeakPolarHBondContact O-CG2 3.33Å; L9-V13 PolarHBondContact O-N 3.4Å
10V93.3Very high85Confident74 Ų74112 Ų11245%0.44859%0.59SS.*Hα-helixtrans-61.3-44.7176.2170.40000110.5L6 F7 F12 V13 V14L6-V10 HydrophobicContact CD1-CG2 4.37Å; L6-V10 HydrophobicContact CG-CG2 4.44Å; L6-V10 WeakPolarHBondContact O-CB 3.47Å; L6-V10 VanDerWaalsContact O-CG2 3.24Å; L6-V10 WeakPolarHBondContact O-CG2 3.47Å; L6-V10 PolarHBondContact O-N 2.87Å; F7-V10 PolarHBondContact O-N 3.24Å; V10-F12 VanDerWaalsContact C-N 3.33Å; V10-F12 PolarHBondContact O-N 3.43Å; V10-V13 PolarHBondContact O-N 2.89Å; V10-V14 HydrophobicContact CG1-CG2 4.26Å; V10-V14 WeakPolarHBondContact O-CB 3.27Å; V10-V14 VanDerWaalsContact O-CG2 3.26Å; V10-V14 WeakPolarHBondContact O-CG2 3.47Å; V10-V14 PolarHBondContact O-N 3.3Å
11L89.9Confident84.1Confident122 Ų122110.5 Ų110.564%0.63959%0.594SS**Hα-helixtrans-61.1-41.3176.1-72.1174.6000112F7 V8 L9 C15F7-L11 WeakPolarHBondContact O-CB 3.37Å; F7-L11 VanDerWaalsContact O-CG 3.26Å; F7-L11 WeakPolarHBondContact O-CG 3.26Å; F7-L11 PolarHBondContact O-N 2.94Å; V8-L11 PolarHBondContact O-N 3.31Å; L9-L11 PolarHBondContact O-N 2.87Å; L11-C15 WeakPolarHBondContact O-CB 3.26Å; L11-C15 PolarHBondContact O-N 3.21Å
12F89.3Confident84Confident130 Ų130103.2 Ų103.257%0.5756%0.562SS**Hα-helixtrans-64.1-47176.6-169.4-103.3000111.6V8 L9 V10 C15 H16V8-F12 WeakPolarHBondContact O-CB 3.45Å; V8-F12 PolarHBondContact O-N 3.49Å; L9-F12 PolarHBondContact O-N 2.92Å; V10-F12 VanDerWaalsContact C-N 3.33Å; V10-F12 PolarHBondContact O-N 3.43Å; F12-C15 WeakPolarHBondContact O-CB 3.42Å; F12-C15 PolarHBondContact O-N 2.88Å; F12-H16 AromaticContact CD1-CD2 3.47Å; F12-H16 VanDerWaalsContact CD1-CD2 3.47Å; F12-H16 WeakPolarHBondContact CD1-CD2 3.43Å; F12-H16 AromaticContact CD1-NE2 3.82Å; F12-H16 AromaticContact CE1-CD2 3.27Å; F12-H16 WeakPolarHBondContact CE1-CD2 3.09Å; F12-H16 AromaticContact CE1-NE2 3.13Å; F12-H16 WeakPolarHBondContact CE1-NE2 3.32Å; F12-H16 AromaticContact CE2-CD2 3.92Å; F12-H16 AromaticContact CE2-NE2 3.44Å; F12-H16 WeakPolarHBondContact CE2-NE2 2.92Å; F12-H16 AromaticContact CG-CD2 3.9Å; F12-H16 AromaticContact CZ-CD2 3.53Å; F12-H16 AromaticContact CZ-NE2 2.92Å; F12-H16 WeakPolarHBondContact CZ-NE2 3.44Å; F12-H16 PolarHBondContact O-CD2 3.33Å; F12-H16 PolarHBondContact O-N 2.87Å
13V89Confident83.3Confident79 Ų79101 Ų10148%0.47955%0.554SS.*Hα-helixtrans-61.7-47.4177.5171.60000111.3L9 V10 C15 H16 L17L9-V13 WeakPolarHBondContact O-CG2 3.33Å; L9-V13 PolarHBondContact O-N 3.4Å; V10-V13 PolarHBondContact O-N 2.89Å; V13-C15 VanDerWaalsContact C-N 3.34Å; V13-C15 PolarHBondContact O-N 2.88Å; V13-H16 PolarHBondContact O-N 3.24Å; V13-L17 HydrophobicContact CG1-CD1 4.02Å; V13-L17 HydrophobicContact CG1-CG 4.4Å; V13-L17 VanDerWaalsContact O-CG 3.32Å; V13-L17 WeakPolarHBondContact O-CG 3.13Å; V13-L17 PolarHBondContact O-N 3.47Å
14V87.5Confident82.9Confident76 Ų76103 Ų10346%0.46155%0.551SS.*Hα-helixtrans-61.7-43.5176.9172.10000110.8V10 H16 L17 V18V10-V14 HydrophobicContact CG1-CG2 4.26Å; V10-V14 WeakPolarHBondContact O-CB 3.27Å; V10-V14 VanDerWaalsContact O-CG2 3.26Å; V10-V14 WeakPolarHBondContact O-CG2 3.47Å; V10-V14 PolarHBondContact O-N 3.3Å; V14-H16 VanDerWaalsContact C-N 3.34Å; V14-H16 PolarHBondContact O-N 2.96Å; V14-L17 PolarHBondContact O-N 3.3Å; V14-V18 HydrophobicContact CG1-CG2 4.36Å; V14-V18 WeakPolarHBondContact O-CG2 2.93Å; V14-V18 PolarHBondContact O-N 2.87Å
15C82.8Confident82.9Confident62 Ų62101.6 Ų101.642%0.41955%0.545SS..Hα-helixtrans-58-46.7175.2-174.60000111.1L11 F12 V13 V18 L19L11-C15 WeakPolarHBondContact O-CB 3.26Å; L11-C15 PolarHBondContact O-N 3.21Å; F12-C15 WeakPolarHBondContact O-CB 3.42Å; F12-C15 PolarHBondContact O-N 2.88Å; V13-C15 VanDerWaalsContact C-N 3.34Å; V13-C15 PolarHBondContact O-N 2.88Å; C15-V18 PolarHBondContact O-N 3.29Å; C15-L19 VanDerWaalsContact O-CB 3.23Å; C15-L19 WeakPolarHBondContact O-CB 3.34Å; C15-L19 VanDerWaalsContact O-CG 3.23Å; C15-L19 WeakPolarHBondContact O-CG 3.37Å; C15-L19 PolarHBondContact O-N 3.45Å; C15-L19 WeakPolarHBondContact SG-CD1 3.23Å
16H82.3Confident83.1Confident99 Ų99100 Ų10046%0.45854%0.535SS..Hα-helixtrans-62.2-46175.9-88.7-75000112.8F12 V13 V14 V18 C20F12-H16 AromaticContact CD1-CD2 3.47Å; F12-H16 VanDerWaalsContact CD1-CD2 3.47Å; F12-H16 WeakPolarHBondContact CD1-CD2 3.43Å; F12-H16 AromaticContact CD1-NE2 3.82Å; F12-H16 AromaticContact CE1-CD2 3.27Å; F12-H16 WeakPolarHBondContact CE1-CD2 3.09Å; F12-H16 AromaticContact CE1-NE2 3.13Å; F12-H16 WeakPolarHBondContact CE1-NE2 3.32Å; F12-H16 AromaticContact CE2-CD2 3.92Å; F12-H16 AromaticContact CE2-NE2 3.44Å; F12-H16 WeakPolarHBondContact CE2-NE2 2.92Å; F12-H16 AromaticContact CG-CD2 3.9Å; F12-H16 AromaticContact CZ-CD2 3.53Å; F12-H16 AromaticContact CZ-NE2 2.92Å; F12-H16 WeakPolarHBondContact CZ-NE2 3.44Å; F12-H16 PolarHBondContact O-CD2 3.33Å; F12-H16 PolarHBondContact O-N 2.87Å; V13-H16 PolarHBondContact O-N 3.24Å; V14-H16 VanDerWaalsContact C-N 3.34Å; V14-H16 PolarHBondContact O-N 2.96Å; H16-V18 PolarHBondContact O-N 2.88Å; H16-C20 WeakPolarHBondContact O-CB 3.23Å; H16-C20 PolarHBondContact O-N 3.47Å
17L80.6Confident83.3Confident119 Ų11995 Ų9562%0.62351%0.509SS*.Hα-helixtrans-59.7-46.5178.4-70.5172.5000111.3V13 V14 A21V13-L17 HydrophobicContact CG1-CD1 4.02Å; V13-L17 HydrophobicContact CG1-CG 4.4Å; V13-L17 VanDerWaalsContact O-CG 3.32Å; V13-L17 WeakPolarHBondContact O-CG 3.13Å; V13-L17 PolarHBondContact O-N 3.47Å; V14-L17 PolarHBondContact O-N 3.3Å; L17-A21 VanDerWaalsContact O-CB 3.32Å; L17-A21 WeakPolarHBondContact O-CB 3.32Å; L17-A21 PolarHBondContact O-N 3.46Å
18V79.8Confident83.3Confident106 Ų10697.8 Ų97.864%0.64252%0.516SS*.Hα-helixtrans-72.5-42.9-177.8176.70000112.3V14 C15 H16V14-V18 HydrophobicContact CG1-CG2 4.36Å; V14-V18 WeakPolarHBondContact O-CG2 2.93Å; V14-V18 PolarHBondContact O-N 2.87Å; C15-V18 PolarHBondContact O-N 3.29Å; H16-V18 PolarHBondContact O-N 2.88Å
19L71.1Confident83.5Confident137 Ų13796.1 Ų96.172%0.71750%0.502SS*.Hα-helixtrans-73.8-32.1-179.4-66.2-179.8000112.5C15C15-L19 VanDerWaalsContact O-CB 3.23Å; C15-L19 WeakPolarHBondContact O-CB 3.34Å; C15-L19 VanDerWaalsContact O-CG 3.23Å; C15-L19 WeakPolarHBondContact O-CG 3.37Å; C15-L19 PolarHBondContact O-N 3.45Å; C15-L19 WeakPolarHBondContact SG-CD1 3.23Å
20C68.7Low83.6Confident84 Ų8496.3 Ų96.357%0.56851%0.508SS*.Hα-helixtrans-78-25179.8-168.50000113.1H16 S22H16-C20 WeakPolarHBondContact O-CB 3.23Å; H16-C20 PolarHBondContact O-N 3.47Å; C20-S22 PolarHBondContact O-N 2.84Å
21A66Low83.8Confident81 Ų8196.3 Ų96.367%0.66951%0.506SS*.THydrogen-bonded Turntrans-64.10-168.600000116.8L17L17-A21 VanDerWaalsContact O-CB 3.32Å; L17-A21 WeakPolarHBondContact O-CB 3.32Å; L17-A21 PolarHBondContact O-N 3.46Å
22S68.6Low84.2Confident49 Ų4994.2 Ų94.234%0.34349%0.492SS..THydrogen-bonded Turntrans-140.365.3178.6-146.40000114.6C20 R24 K25C20-S22 PolarHBondContact O-N 2.84Å; S22-R24 PolarHBondContact O-N 3.07Å; S22-K25 WeakPolarHBondContact O-CB 3.44Å; S22-K25 PolarHBondContact O-N 3.11Å; S22-K25 VanDerWaalsContact O-N 3.14Å; S22-K25 WeakPolarHBondContact OG-CG 3.47Å
23I68Low84.6Confident103 Ų10392.1 Ų92.153%0.52849%0.487SS..G310 helixtrans-50.7-44.3171.1-60.8171.2000110.3K25 H26 Y76I23-K25 PolarHBondContact O-N 3.23Å; I23-H26 PolarHBondContact O-ND1 3.32Å; I23-H26 VanDerWaalsContact O-ND1 3.11Å; I23-Y76 HydrophobicContact CG2-CE1 4.29Å; I23-Y76 HydrophobicContact CG2-CE2 3.73Å; I23-Y76 WeakPolarHBondContact CG2-OH 3.38Å; I23-Y76 WeakPolarHBondContact O-CE1 3.47Å; I23-Y76 PolarHBondContact O-OH 3.26Å
24R78.2Confident85Confident140 Ų14089.5 Ų89.553%0.52848%0.476SS..G310 helixtrans-74.94.8-177.1-59.4-171.3-167.51614.8116.1S22 H26 C27S22-R24 PolarHBondContact O-N 3.07Å; R24-H26 PolarHBondContact O-N 3.14Å; R24-C27 PolarHBondContact O-N 3.3Å
25K88.8Confident85.4Confident141 Ų14192.4 Ų92.461%0.61348%0.482SS*.G310 helixtrans-57.1-37.1174.5-93.4175.6-175.4178.20112.4S22 I23 C27 R28S22-K25 WeakPolarHBondContact O-CB 3.44Å; S22-K25 PolarHBondContact O-N 3.11Å; S22-K25 VanDerWaalsContact O-N 3.14Å; S22-K25 WeakPolarHBondContact OG-CG 3.47Å; I23-K25 PolarHBondContact O-N 3.23Å; K25-C27 VanDerWaalsContact C-N 3.28Å; K25-C27 PolarHBondContact O-N 3.06Å; K25-R28 PolarHBondContact O-N 2.77Å
26H92.7Very high86.1Confident64 Ų6490.7 Ų90.730%0.29648%0.475SS..G310 helixtrans-55.5-44.7-179.7-58.255000111.1I23 R24 R28 Q29 Q64 N65 Y76I23-H26 PolarHBondContact O-ND1 3.32Å; I23-H26 VanDerWaalsContact O-ND1 3.11Å; R24-H26 PolarHBondContact O-N 3.14Å; H26-R28 PolarHBondContact O-N 3.27Å; H26-Q29 WeakPolarHBondContact O-CB 3.22Å; H26-Q29 PolarHBondContact O-N 3.22Å; H26-Q64 HydrophobicContact CB-CB 4.12Å; H26-Q64 WeakPolarHBondContact CD2-CB 3.4Å; H26-N65 VanDerWaalsContact O-CB 3.3Å; H26-N65 WeakPolarHBondContact O-CB 2.97Å; H26-Y76 HydrophobicContact CB-CE1 3.82Å; H26-Y76 PolarHBondContact ND1-OH 3.28Å
27C94.6Very high86.7Confident6 Ų693.9 Ų93.94%0.04150%0.495CS..G310 helixtrans-66.4-19.7-179.1-50.80000114.1R24 K25 Y45 Y76 C77R24-C27 PolarHBondContact O-N 3.3Å; K25-C27 VanDerWaalsContact C-N 3.28Å; K25-C27 PolarHBondContact O-N 3.06Å; C27-Y45 HydrophobicContact CB-CD1 3.74Å; C27-Y45 HydrophobicContact CB-CE1 4.2Å; C27-Y45 HydrophobicContact CB-CG 4.37Å; C27-Y45 VanDerWaalsContact O-CD1 3.28Å; C27-Y45 WeakPolarHBondContact O-CD1 2.99Å; C27-Y76 VanDerWaalsContact SG-CD1 3.54Å; C27-C77 VanDerWaalsContact CA-SG 3.55Å; C27-C77 HydrophobicContact CB-CB 3.67Å; C27-C77 WeakPolarHBondContact CB-SG 3.28Å; C27-C77 WeakPolarHBondContact SG-CA 3.12Å; C27-C77 WeakPolarHBondContact SG-CB 3.38Å; C27-C77 CovalentContact SG-SG 2.03Å; C27-C77 PolarHBondContact SG-SG 2.03Å
28R93.5Very high87.5Confident196 Ų19690.9 Ų90.974%0.7448%0.484SS*.G310 helixtrans-93.9-6.7-178.2-63.4-176.8-179.3-177.70.2112.7K25 H26K25-R28 PolarHBondContact O-N 2.77Å; H26-R28 PolarHBondContact O-N 3.27Å
29Q95.6Very high88.3Confident58 Ų5890.7 Ų90.727%0.27148%0.48SS..SBendtrans-73.8148.3178.2-67.4177.9-33.600111H26 N65H26-Q29 WeakPolarHBondContact O-CB 3.22Å; H26-Q29 PolarHBondContact O-N 3.22Å; Q29-N65 HydrophobicContact CB-CB 4.16Å; Q29-N65 PolarHBondContact O-ND2 2.79Å
30P96Very high89.6Confident96 Ų9687.5 Ų87.562%0.62346%0.463SS*.PPolyproline II helixtrans-64.2160.4177.328.4-35.7000111.4Q32 N63P30-Q32 PolarHBondContact O-N 3.22Å; P30-N63 PolarHBondContact O-ND2 2.96Å
31L96.9Very high91Very high74 Ų7486.8 Ų86.839%0.38746%0.456SS..PPolyproline II helixtrans-60.5129.5168171.665000109.8Y44 F55L31-Y44 HydrophobicContact CB-CD2 4.02Å; L31-Y44 HydrophobicContact CB-CE2 4.04Å; L31-Y44 HydrophobicContact CB-CG 4.44Å; L31-Y44 HydrophobicContact CD1-CD1 3.65Å; L31-Y44 HydrophobicContact CD1-CD2 4.13Å; L31-Y44 HydrophobicContact CD1-CE1 4.04Å; L31-Y44 HydrophobicContact CD1-CG 3.68Å; L31-Y44 HydrophobicContact CD2-CE1 4.12Å; L31-F55 HydrophobicContact CD1-CB 3.96Å; L31-F55 HydrophobicContact CD1-CD1 3.88Å; L31-F55 HydrophobicContact CD1-CD2 3.52Å; L31-F55 HydrophobicContact CD1-CE1 4.15Å; L31-F55 HydrophobicContact CD1-CE2 3.82Å; L31-F55 HydrophobicContact CD1-CG 3.51Å; L31-F55 HydrophobicContact CD1-CZ 4.11Å
32Q97.7Very high92.5Very high78 Ų7885.4 Ų85.436%0.36443%0.433SS..  trans-134.3102178.3-168.1168.6-16.600111.6P30 G34 K61 N63P30-Q32 PolarHBondContact O-N 3.22Å; Q32-G34 PolarHBondContact O-N 2.88Å; Q32-K61 PolarHBondContact NE2-O 3.32Å; Q32-N63 HydrophobicContact CB-CB 4.39Å; Q32-N63 WeakPolarHBondContact CB-ND2 3.37Å; Q32-N63 PolarHBondContact OE1-ND2 3.23Å
33I97.7Very high93.9Very high87 Ų8784.5 Ų84.545%0.44642%0.423SS..  trans-61.9-31.2179.6-66.2171.2000111.9Y57 K58I33-Y57 WeakPolarHBondContact O-CD2 3.42Å; I33-Y57 WeakPolarHBondContact O-CE2 3.2Å; I33-K58 HydrophobicContact CG2-CB 4.44Å; I33-K58 HydrophobicContact CG2-CG 3.54Å; I33-K58 PolarHBondContact O-N 3.17Å
34G97.2Very high95.3Very high24 Ų2481.7 Ų81.725%0.24741%0.406CS..  trans77.8-158-17900000113.8Q32 R60 K61Q32-G34 PolarHBondContact O-N 2.88Å; G34-R60 CarbonylContact C-O 3.54Å; G34-R60 WeakPolarHBondContact CA-O 3.31Å; G34-K61 WeakPolarHBondContact CA-O 3.47Å
35K96.8Very high96.3Very high136 Ų13676.3 Ų76.359%0.59139%0.386SS*.BIsolated β-bridgetrans-133.9150.5-178.1-58.7-167.4-177.3-169.20111.4R60 K61K35-R60 PolarHBondContact N-O 2.84Å; K35-R60 WeakPolarHBondContact O-CB 3.32Å; K35-R60 PolarHBondContact O-N 3.5Å; K35-R60 VanDerWaalsContact O-N 3.15Å; K35-K61 HydrophobicContact CD-CD 4.18Å; K35-K61 HydrophobicContact CG-CD 4.44Å
36G96.8Very high96.6Very high26 Ų2671 Ų7127%0.26836%0.364SS..SBendtrans130.4-173.7-179.100000111.7K58G36-K58 CarbonylContact C-O 3.49Å; G36-K58 WeakPolarHBondContact CA-O 3.29Å
37N96.1Very high96.6Very high167 Ų16775.3 Ų75.389%0.89338%0.383SS*.SBendtrans-110.71.6-175.5-61.5-17.2000112.7
38S96.8Very high96.5Very high55 Ų5579.6 Ų79.639%0.38541%0.413SS..  trans-72.2150.3177.6-49.10000110.7K58S38-K58 WeakPolarHBondContact O-CA 3.16Å; S38-K58 WeakPolarHBondContact O-CD 3.18Å
39N96.4Very high96.6Very high103 Ų10376.3 Ų76.355%0.55140%0.403SS*.  trans-120.973.3172.6-16730.7000109.4F56N39-F56 VanDerWaalsContact OD1-CB 3.28Å; N39-F56 WeakPolarHBondContact OD1-CB 3.27Å; N39-F56 WeakPolarHBondContact OD1-CD1 3.01Å; N39-F56 VanDerWaalsContact OD1-CG 3.28Å; N39-F56 WeakPolarHBondContact OD1-CG 3.01Å
40L97.8Very high96.4Very high70 Ų7076.3 Ų76.337%0.36641%0.405SS..EExtended strand (participates in β ladder)trans-94119.8-173.1-57.3175.5000110.2R42 Y57L40-R42 HydrophobicContact CB-CG 4.48Å; L40-R42 PolarHBondContact O-N 3.26Å; L40-Y57 HydrophobicContact CD1-CD1 4.18Å; L40-Y57 PolarHBondContact N-O 2.8Å; L40-Y57 PolarHBondContact O-N 3.2Å
41T98.1Very high96.4Very high69 Ų6976.9 Ų76.942%0.42340%0.4SS..EExtended strand (participates in β ladder)trans-64.8121171.7-570000110.2Q54T41-Q54 HydrophobicContact CG2-CG 3.62Å
42R98.3Very high96.5Very high52 Ų5273.7 Ų73.720%0.19638%0.384CS..EExtended strand (participates in β ladder)trans-137.6165.8179.6-65.7-61.5-178.9117.2-3.2110.5L40 Q54 F55 Y57 N66 F67L40-R42 HydrophobicContact CB-CG 4.48Å; L40-R42 PolarHBondContact O-N 3.26Å; R42-Q54 CarbonylContact O-C 3.4Å; R42-Q54 WeakPolarHBondContact O-CA 3.28Å; R42-F55 HydrophobicContact CB-CD1 4Å; R42-F55 HydrophobicContact CB-CE1 3.5Å; R42-F55 VanDerWaalsContact CB-CE1 3.5Å; R42-F55 HydrophobicContact CB-CE2 4.45Å; R42-F55 HydrophobicContact CB-CZ 3.78Å; R42-F55 PolarHBondContact N-O 3.24Å; R42-F55 WeakPolarHBondContact O-CD1 3.41Å; R42-F55 PolarHBondContact O-N 3.07Å; R42-F55 VanDerWaalsContact O-O 3.1Å; R42-Y57 HydrophobicContact CG-CD1 4.45Å; R42-Y57 HydrophobicContact CG-CG 4.39Å; R42-N66 WeakPolarHBondContact CB-OD1 3.36Å; R42-N66 WeakPolarHBondContact CD-OD1 3.1Å; R42-N66 WeakPolarHBondContact CG-OD1 3.4Å; R42-N66 PolarHBondContact NH1-OD1 2.7Å; R42-N66 VanDerWaalsContact NH1-OD1 3.09Å; R42-F67 CarbonylContact C-O 3.58Å; R42-F67 WeakPolarHBondContact CA-O 3.27Å; R42-F67 WeakPolarHBondContact CD-O 3.23Å
43F98.4Very high96.5Very high30 Ų3072.9 Ų72.913%0.13238%0.379CS..EExtended strand (participates in β ladder)trans-119.4139.4178.4-63.7-93.2000109.9F53 Q54 F67 K70 C73F43-F53 CarbonylContact C-O 3.51Å; F43-F53 VanDerWaalsContact CA-O 3.25Å; F43-F53 WeakPolarHBondContact CA-O 3.35Å; F43-Q54 HydrophobicContact CD1-CB 4.21Å; F43-Q54 HydrophobicContact CE1-CB 3.91Å; F43-Q54 HydrophobicContact CE1-CG 4.36Å; F43-Q54 HydrophobicContact CZ-CB 4.5Å; F43-Q54 HydrophobicContact CZ-CG 4.48Å; F43-F67 HydrophobicContact CB-CB 4.37Å; F43-F67 PolarHBondContact N-O 3.33Å; F43-F67 WeakPolarHBondContact O-CD2 3.41Å; F43-F67 PolarHBondContact O-N 2.84Å; F43-K70 HydrophobicContact CD1-CB 3.77Å; F43-K70 HydrophobicContact CD1-CG 3.98Å; F43-K70 VanDerWaalsContact CD2-N 3.3Å; F43-K70 HydrophobicContact CE1-CB 3.65Å; F43-K70 HydrophobicContact CE1-CG 4.04Å; F43-K70 HydrophobicContact CE2-CB 4.44Å; F43-K70 HydrophobicContact CG-CB 4.23Å; F43-K70 HydrophobicContact CZ-CB 4.01Å; F43-C73 HydrophobicContact CB-CB 4.08Å
44Y98Very high96.5Very high44 Ų4474 Ų7417%0.17338%0.383CS..EExtended strand (participates in β ladder)trans-125.7151.5172.478.8-77.2000108.9L31 D46 C52 F53 F55 N65L31-Y44 HydrophobicContact CB-CD2 4.02Å; L31-Y44 HydrophobicContact CB-CE2 4.04Å; L31-Y44 HydrophobicContact CB-CG 4.44Å; L31-Y44 HydrophobicContact CD1-CD1 3.65Å; L31-Y44 HydrophobicContact CD1-CD2 4.13Å; L31-Y44 HydrophobicContact CD1-CE1 4.04Å; L31-Y44 HydrophobicContact CD1-CG 3.68Å; L31-Y44 HydrophobicContact CD2-CE1 4.12Å; Y44-D46 HydrophobicContact CE2-CB 4.07Å; Y44-C52 CarbonylContact O-C 3.52Å; Y44-C52 VanDerWaalsContact O-CA 3.23Å; Y44-C52 WeakPolarHBondContact O-CA 3.47Å; Y44-F53 HydrophobicContact CD1-CB 4.13Å; Y44-F53 VanDerWaalsContact CD1-O 3.27Å; Y44-F53 WeakPolarHBondContact CD1-O 3.38Å; Y44-F53 HydrophobicContact CE1-CB 3.52Å; Y44-F53 PolarHBondContact N-O 3.29Å; Y44-F53 PolarHBondContact O-N 2.94Å; Y44-F55 HydrophobicContact CD1-CB 4.14Å; Y44-F55 AromaticContact CD1-CD1 3.67Å; Y44-F55 HydrophobicContact CD1-CD1 3.67Å; Y44-F55 HydrophobicContact CD1-CE1 4.38Å; Y44-F55 HydrophobicContact CD1-CG 4.17Å; Y44-F55 HydrophobicContact CE1-CB 4.36Å; Y44-F55 HydrophobicContact CG-CD1 4.25Å; Y44-N65 VanDerWaalsContact CB-O 3.27Å; Y44-N65 WeakPolarHBondContact CB-O 3.14Å
45Y97.6Very high96.5Very high26 Ų2673.6 Ų73.610%0.10237%0.374CS..EExtended strand (participates in β ladder)trans-89.7126.9175175.2-100.4000110.5C27 K47 N50 N65 C77 V78C27-Y45 HydrophobicContact CB-CD1 3.74Å; C27-Y45 HydrophobicContact CB-CE1 4.2Å; C27-Y45 HydrophobicContact CB-CG 4.37Å; C27-Y45 VanDerWaalsContact O-CD1 3.28Å; C27-Y45 WeakPolarHBondContact O-CD1 2.99Å; Y45-K47 HydrophobicContact CE1-CB 3.9Å; Y45-N50 PolarHBondContact OH-OD1 2.72Å; Y45-N65 PolarHBondContact N-OD1 3.43Å; Y45-N65 PolarHBondContact O-ND2 2.87Å; Y45-C77 HydrophobicContact CD1-CB 3.88Å; Y45-C77 HydrophobicContact CD2-CB 3.42Å; Y45-C77 VanDerWaalsContact CD2-CB 3.42Å; Y45-C77 HydrophobicContact CE1-CB 4.38Å; Y45-C77 HydrophobicContact CE2-CB 3.99Å; Y45-C77 HydrophobicContact CG-CB 3.34Å; Y45-V78 HydrophobicContact CD2-CG2 4Å; Y45-V78 HydrophobicContact CE2-CG2 3.82Å
46D96.5Very high96.6Very high29 Ų2972 Ų7216%0.15537%0.367CS..EExtended strand (participates in β ladder)trans-99.2110.5170.9-176.6-13.9000109.4Y44 S48 K49 N50 Q51 F53Y44-D46 HydrophobicContact CE2-CB 4.07Å; D46-S48 VanDerWaalsContact C-N 3.25Å; D46-S48 VanDerWaalsContact CG-OG 3.28Å; D46-S48 PolarHBondContact O-N 3.3Å; D46-S48 WeakPolarHBondContact OD1-CB 3.28Å; D46-S48 PolarHBondContact OD1-N 3.23Å; D46-S48 PolarHBondContact OD1-OG 2.92Å; D46-S48 PolarHBondContact OD2-OG 3.45Å; D46-K49 PolarHBondContact O-N 3.15Å; D46-N50 WeakPolarHBondContact O-CA 3.49Å; D46-N50 PolarHBondContact O-N 3.19Å; D46-Q51 PolarHBondContact N-O 2.91Å; D46-Q51 PolarHBondContact O-N 3.37Å; D46-F53 HydrophobicContact CB-CD2 3.68Å; D46-F53 HydrophobicContact CB-CE2 3.8Å
47K92.5Very high96.7Very high156 Ų15672 Ų7268%0.67836%0.359SS*.THydrogen-bonded Turntrans-63.8-27179.467.4177.1-178.4178.60113.8Y45Y45-K47 HydrophobicContact CE1-CB 3.9Å
48S93Very high96.8Very high96 Ų9668 Ų6867%0.67133%0.334SS*.THydrogen-bonded Turntrans-72.5-34.5-177.669.90000111.3D46D46-S48 VanDerWaalsContact C-N 3.25Å; D46-S48 VanDerWaalsContact CG-OG 3.28Å; D46-S48 PolarHBondContact O-N 3.3Å; D46-S48 WeakPolarHBondContact OD1-CB 3.28Å; D46-S48 PolarHBondContact OD1-N 3.23Å; D46-S48 PolarHBondContact OD1-OG 2.92Å; D46-S48 PolarHBondContact OD2-OG 3.45Å
49K94.2Very high96.7Very high126 Ų12666.5 Ų66.555%0.54833%0.327SS..THydrogen-bonded Turntrans-100.8-5.5179.6-64177.3-177.5174.60113.2D46 Q51 F53D46-K49 PolarHBondContact O-N 3.15Å; K49-Q51 HydrophobicContact CB-CB 4.3Å; K49-Q51 WeakPolarHBondContact O-CG 3.3Å; K49-Q51 PolarHBondContact O-N 3.19Å; K49-F53 HydrophobicContact CB-CE2 3.95Å; K49-F53 HydrophobicContact CB-CZ 4.23Å; K49-F53 HydrophobicContact CD-CE2 3.57Å; K49-F53 HydrophobicContact CD-CZ 3.47Å; K49-F53 VanDerWaalsContact CD-CZ 3.47Å; K49-F53 HydrophobicContact CG-CE2 4.35Å; K49-F53 HydrophobicContact CG-CZ 4.49Å
50N92.8Very high96.8Very high58 Ų5869.9 Ų69.931%0.3133%0.333SS..THydrogen-bonded Turntrans51.140.3-173.3-171.938.2000112.2Y45 D46Y45-N50 PolarHBondContact OH-OD1 2.72Å; D46-N50 WeakPolarHBondContact O-CA 3.49Å; D46-N50 PolarHBondContact O-N 3.19Å
51Q95.5Very high96.7Very high109 Ų10973.5 Ų73.551%0.50935%0.345SS..EExtended strand (participates in β ladder)trans-143.9154.3-170.9-78.8179.3-10.500111.6D46 K49 F53D46-Q51 PolarHBondContact N-O 2.91Å; D46-Q51 PolarHBondContact O-N 3.37Å; K49-Q51 HydrophobicContact CB-CB 4.3Å; K49-Q51 WeakPolarHBondContact O-CG 3.3Å; K49-Q51 PolarHBondContact O-N 3.19Å; Q51-F53 HydrophobicContact CB-CE2 3.89Å; Q51-F53 HydrophobicContact CB-CZ 4.06Å
52C97.7Very high96.5Very high7 Ų771.5 Ų71.55%0.04734%0.338CS..EExtended strand (participates in β ladder)trans-96.4127.9175.4-690000111.5Y44 K70 C73 E74Y44-C52 CarbonylContact O-C 3.52Å; Y44-C52 VanDerWaalsContact O-CA 3.23Å; Y44-C52 WeakPolarHBondContact O-CA 3.47Å; C52-K70 HydrophobicContact CB-CG 4.47Å; C52-C73 HydrophobicContact CB-CB 3.72Å; C52-C73 WeakPolarHBondContact CB-SG 3.25Å; C52-C73 WeakPolarHBondContact SG-CB 3.39Å; C52-C73 CovalentContact SG-SG 2.03Å; C52-C73 PolarHBondContact SG-SG 3.31Å; C52-E74 HydrophobicContact CB-CG 4.16Å; C52-E74 PolarHBondContact SG-N 2.91Å
53F97.9Very high96.5Very high61 Ų6170 Ų7027%0.26833%0.334SS..EExtended strand (participates in β ladder)trans-113.8150.3178.9-67.5-78.5000111.6F43 Y44 D46 K49 Q51F43-F53 CarbonylContact C-O 3.51Å; F43-F53 VanDerWaalsContact CA-O 3.25Å; F43-F53 WeakPolarHBondContact CA-O 3.35Å; Y44-F53 HydrophobicContact CD1-CB 4.13Å; Y44-F53 VanDerWaalsContact CD1-O 3.27Å; Y44-F53 WeakPolarHBondContact CD1-O 3.38Å; Y44-F53 HydrophobicContact CE1-CB 3.52Å; Y44-F53 PolarHBondContact N-O 3.29Å; Y44-F53 PolarHBondContact O-N 2.94Å; D46-F53 HydrophobicContact CB-CD2 3.68Å; D46-F53 HydrophobicContact CB-CE2 3.8Å; K49-F53 HydrophobicContact CB-CE2 3.95Å; K49-F53 HydrophobicContact CB-CZ 4.23Å; K49-F53 HydrophobicContact CD-CE2 3.57Å; K49-F53 HydrophobicContact CD-CZ 3.47Å; K49-F53 VanDerWaalsContact CD-CZ 3.47Å; K49-F53 HydrophobicContact CG-CE2 4.35Å; K49-F53 HydrophobicContact CG-CZ 4.49Å; Q51-F53 HydrophobicContact CB-CE2 3.89Å; Q51-F53 HydrophobicContact CB-CZ 4.06Å
54Q98.2Very high96.3Very high111 Ų11173.5 Ų73.552%0.51935%0.351SS..EExtended strand (participates in β ladder)trans-76.7144174.2-173.6175.7-59.900110.7T41 R42 F43T41-Q54 HydrophobicContact CG2-CG 3.62Å; R42-Q54 CarbonylContact O-C 3.4Å; R42-Q54 WeakPolarHBondContact O-CA 3.28Å; F43-Q54 HydrophobicContact CD1-CB 4.21Å; F43-Q54 HydrophobicContact CE1-CB 3.91Å; F43-Q54 HydrophobicContact CE1-CG 4.36Å; F43-Q54 HydrophobicContact CZ-CB 4.5Å; F43-Q54 HydrophobicContact CZ-CG 4.48Å
55F97.8Very high96.3Very high15 Ų1571.4 Ų71.47%0.06634%0.343CS..EExtended strand (participates in β ladder)trans-147.5166.1169.677.6-75.9000110.9L31 R42 Y44 Y57 N66L31-F55 HydrophobicContact CD1-CB 3.96Å; L31-F55 HydrophobicContact CD1-CD1 3.88Å; L31-F55 HydrophobicContact CD1-CD2 3.52Å; L31-F55 HydrophobicContact CD1-CE1 4.15Å; L31-F55 HydrophobicContact CD1-CE2 3.82Å; L31-F55 HydrophobicContact CD1-CG 3.51Å; L31-F55 HydrophobicContact CD1-CZ 4.11Å; R42-F55 HydrophobicContact CB-CD1 4Å; R42-F55 HydrophobicContact CB-CE1 3.5Å; R42-F55 VanDerWaalsContact CB-CE1 3.5Å; R42-F55 HydrophobicContact CB-CE2 4.45Å; R42-F55 HydrophobicContact CB-CZ 3.78Å; R42-F55 PolarHBondContact N-O 3.24Å; R42-F55 WeakPolarHBondContact O-CD1 3.41Å; R42-F55 PolarHBondContact O-N 3.07Å; R42-F55 VanDerWaalsContact O-O 3.1Å; Y44-F55 HydrophobicContact CD1-CB 4.14Å; Y44-F55 AromaticContact CD1-CD1 3.67Å; Y44-F55 HydrophobicContact CD1-CD1 3.67Å; Y44-F55 HydrophobicContact CD1-CE1 4.38Å; Y44-F55 HydrophobicContact CD1-CG 4.17Å; Y44-F55 HydrophobicContact CE1-CB 4.36Å; Y44-F55 HydrophobicContact CG-CD1 4.25Å; F55-Y57 HydrophobicContact CE2-CD2 4.27Å; F55-Y57 HydrophobicContact CE2-CG 4.48Å; F55-N66 HydrophobicContact CZ-CB 4.09Å
56F98Very high96.3Very high101 Ų10171.3 Ų71.344%0.44334%0.344SS..EExtended strand (participates in β ladder)trans-100.3115.1177-65.4-68.2000111N39N39-F56 VanDerWaalsContact OD1-CB 3.28Å; N39-F56 WeakPolarHBondContact OD1-CB 3.27Å; N39-F56 WeakPolarHBondContact OD1-CD1 3.01Å; N39-F56 VanDerWaalsContact OD1-CG 3.28Å; N39-F56 WeakPolarHBondContact OD1-CG 3.01Å
57Y98.4Very high96.4Very high28 Ų2871.1 Ų71.111%0.1134%0.341CS..EExtended strand (participates in β ladder)trans-92.1131.8179.6179.5-125.4000111.6I33 L40 R42 F55 G59 R60 G62 N66I33-Y57 WeakPolarHBondContact O-CD2 3.42Å; I33-Y57 WeakPolarHBondContact O-CE2 3.2Å; L40-Y57 HydrophobicContact CD1-CD1 4.18Å; L40-Y57 PolarHBondContact N-O 2.8Å; L40-Y57 PolarHBondContact O-N 3.2Å; R42-Y57 HydrophobicContact CG-CD1 4.45Å; R42-Y57 HydrophobicContact CG-CG 4.39Å; F55-Y57 HydrophobicContact CE2-CD2 4.27Å; F55-Y57 HydrophobicContact CE2-CG 4.48Å; Y57-G59 VanDerWaalsContact C-N 3.27Å; Y57-G59 WeakPolarHBondContact CE1-O 3.22Å; Y57-G59 VanDerWaalsContact CZ-O 3.32Å; Y57-G59 PolarHBondContact O-N 3.06Å; Y57-G59 PolarHBondContact OH-O 2.81Å; Y57-R60 WeakPolarHBondContact OH-CA 3.47Å; Y57-R60 PolarHBondContact OH-N 3.14Å; Y57-G62 VanDerWaalsContact CE2-CA 3.49Å; Y57-G62 PolarHBondContact OH-N 2.03Å; Y57-N66 WeakPolarHBondContact CD1-ND2 3.35Å; Y57-N66 VanDerWaalsContact CD2-ND2 3.32Å; Y57-N66 WeakPolarHBondContact CD2-ND2 3.47Å
58K98.1Very high96.6Very high81 Ų8173.1 Ų73.135%0.35235%0.345SS..  trans-81.10.8-177.3-66-65-171.5178.40115I33 G36 S38I33-K58 HydrophobicContact CG2-CB 4.44Å; I33-K58 HydrophobicContact CG2-CG 3.54Å; I33-K58 PolarHBondContact O-N 3.17Å; G36-K58 CarbonylContact C-O 3.49Å; G36-K58 WeakPolarHBondContact CA-O 3.29Å; S38-K58 WeakPolarHBondContact O-CA 3.16Å; S38-K58 WeakPolarHBondContact O-CD 3.18Å
59G95.9Very high96.8Very high25 Ų2572 Ų7226%0.25833%0.334SS..SBendtrans103-36.1170.900000114.8Y57Y57-G59 VanDerWaalsContact C-N 3.27Å; Y57-G59 WeakPolarHBondContact CE1-O 3.22Å; Y57-G59 VanDerWaalsContact CZ-O 3.32Å; Y57-G59 PolarHBondContact O-N 3.06Å; Y57-G59 PolarHBondContact OH-O 2.81Å
60R97.3Very high97Very high174 Ų17470.9 Ų70.966%0.65733%0.329SS*.BIsolated β-bridgetrans-130.5163.5-179-55.7178.4-62.6-172.30.4112.3G34 K35 Y57 G62G34-R60 CarbonylContact C-O 3.54Å; G34-R60 WeakPolarHBondContact CA-O 3.31Å; K35-R60 PolarHBondContact N-O 2.84Å; K35-R60 WeakPolarHBondContact O-CB 3.32Å; K35-R60 PolarHBondContact O-N 3.5Å; K35-R60 VanDerWaalsContact O-N 3.15Å; Y57-R60 WeakPolarHBondContact OH-CA 3.47Å; Y57-R60 PolarHBondContact OH-N 3.14Å; R60-G62 PolarHBondContact O-N 3.47Å; R60-G62 VanDerWaalsContact O-N 3.14Å
61K95.8Very high97.2Very high146 Ų14671.2 Ų71.264%0.63533%0.333SS*.SBendtrans53.929.9176.7-58.4-168.3175.2-170.90113.9Q32 G34 K35Q32-K61 PolarHBondContact NE2-O 3.32Å; G34-K61 WeakPolarHBondContact CA-O 3.47Å; K35-K61 HydrophobicContact CD-CD 4.18Å; K35-K61 HydrophobicContact CG-CD 4.44Å
62G95.7Very high97.2Very high26 Ų2667.8 Ų67.827%0.26832%0.324SS..  trans-78.2176.3161.600000110.9Y57 R60Y57-G62 VanDerWaalsContact CE2-CA 3.49Å; Y57-G62 PolarHBondContact OH-N 2.03Å; R60-G62 PolarHBondContact O-N 3.47Å; R60-G62 VanDerWaalsContact O-N 3.14Å
63N96.9Very high97.2Very high21 Ų2167.5 Ų67.511%0.11232%0.322CS..  trans-109.1-172.3166.764.229000110.2P30 Q32 N65 N66P30-N63 PolarHBondContact O-ND2 2.96Å; Q32-N63 HydrophobicContact CB-CB 4.39Å; Q32-N63 WeakPolarHBondContact CB-ND2 3.37Å; Q32-N63 PolarHBondContact OE1-ND2 3.23Å; N63-N65 VanDerWaalsContact C-N 3.33Å; N63-N65 WeakPolarHBondContact OD1-CB 3.37Å; N63-N65 PolarHBondContact OD1-N 2.84Å; N63-N66 WeakPolarHBondContact O-CB 3.39Å
64Q95.2Very high97.1Very high103 Ų10367.7 Ų67.748%0.48132%0.323SS..SBendtrans-84.9-3.4-173.6-56.681.4-3.600114.1H26 N66H26-Q64 HydrophobicContact CB-CB 4.12Å; H26-Q64 WeakPolarHBondContact CD2-CB 3.4Å; Q64-N66 PolarHBondContact O-N 3.09Å
65N97.4Very high96.9Very high1 Ų172.6 Ų72.61%0.00534%0.337CS..  trans-75.755.9165-161.24.7000110.6H26 Q29 Y44 Y45 N63H26-N65 VanDerWaalsContact O-CB 3.3Å; H26-N65 WeakPolarHBondContact O-CB 2.97Å; Q29-N65 HydrophobicContact CB-CB 4.16Å; Q29-N65 PolarHBondContact O-ND2 2.79Å; Y44-N65 VanDerWaalsContact CB-O 3.27Å; Y44-N65 WeakPolarHBondContact CB-O 3.14Å; Y45-N65 PolarHBondContact N-OD1 3.43Å; Y45-N65 PolarHBondContact O-ND2 2.87Å; N63-N65 VanDerWaalsContact C-N 3.33Å; N63-N65 WeakPolarHBondContact OD1-CB 3.37Å; N63-N65 PolarHBondContact OD1-N 2.84Å
66N97.7Very high96.7Very high24 Ų2475.4 Ų75.413%0.12835%0.348CS..  trans-148.8100.7-171.7-177.2-37.5000109.7R42 F55 Y57 N63 Q64R42-N66 WeakPolarHBondContact CB-OD1 3.36Å; R42-N66 WeakPolarHBondContact CD-OD1 3.1Å; R42-N66 WeakPolarHBondContact CG-OD1 3.4Å; R42-N66 PolarHBondContact NH1-OD1 2.7Å; R42-N66 VanDerWaalsContact NH1-OD1 3.09Å; F55-N66 HydrophobicContact CZ-CB 4.09Å; Y57-N66 WeakPolarHBondContact CD1-ND2 3.35Å; Y57-N66 VanDerWaalsContact CD2-ND2 3.32Å; Y57-N66 WeakPolarHBondContact CD2-ND2 3.47Å; N63-N66 WeakPolarHBondContact O-CB 3.39Å; Q64-N66 PolarHBondContact O-N 3.09Å
67F97.8Very high96.5Very high24 Ų2470.8 Ų70.811%0.10533%0.328CS..BIsolated β-bridgetrans-111.1147.2-176.1-57.5-86.3000110.9R42 F43 C73 Y76R42-F67 CarbonylContact C-O 3.58Å; R42-F67 WeakPolarHBondContact CA-O 3.27Å; R42-F67 WeakPolarHBondContact CD-O 3.23Å; F43-F67 HydrophobicContact CB-CB 4.37Å; F43-F67 PolarHBondContact N-O 3.33Å; F43-F67 WeakPolarHBondContact O-CD2 3.41Å; F43-F67 PolarHBondContact O-N 2.84Å; F67-C73 HydrophobicContact CB-CB 3.76Å; F67-C73 HydrophobicContact CD1-CB 4.44Å; F67-C73 HydrophobicContact CD2-CB 3.52Å; F67-C73 VanDerWaalsContact CD2-SG 3.53Å; F67-C73 HydrophobicContact CE2-CB 4.23Å; F67-C73 HydrophobicContact CG-CB 3.65Å; F67-Y76 AromaticContact CE1-CD1 3.84Å; F67-Y76 HydrophobicContact CE1-CD1 3.84Å; F67-Y76 HydrophobicContact CE1-CD2 4.41Å; F67-Y76 AromaticContact CE1-CG 3.77Å; F67-Y76 HydrophobicContact CE1-CG 3.77Å; F67-Y76 AromaticContact CZ-CD1 3.69Å; F67-Y76 HydrophobicContact CZ-CD1 3.69Å; F67-Y76 HydrophobicContact CZ-CE1 4.34Å; F67-Y76 HydrophobicContact CZ-CG 4.08Å
68R97.2Very high96.2Very high199 Ų19971.7 Ų71.775%0.75134%0.336SS*.SBendtrans-73.4-29.5179.6-68.6-176.7-177.4-1720.3113.3
69T98Very high95.5Very high73 Ų7370.8 Ų70.845%0.44834%0.338SS..SBendtrans-135.5152.3-178.266.70000110.7V71 A72 C73T69-V71 VanDerWaalsContact C-N 3.31Å; T69-V71 PolarHBondContact O-N 2.76Å; T69-A72 PolarHBondContact O-N 3.26Å; T69-A72 VanDerWaalsContact OG1-CB 3.29Å; T69-A72 WeakPolarHBondContact OG1-CB 3.08Å; T69-A72 PolarHBondContact OG1-N 2.95Å; T69-C73 PolarHBondContact O-N 2.84Å
70K97.7Very high94.7Very high101 Ų10178.8 Ų78.844%0.43937%0.365SS..Hα-helixtrans-57.4-45.9176.3-164.1-173.8-174.7-119.60111.3F43 C52 A72 C73 E74F43-K70 HydrophobicContact CD1-CB 3.77Å; F43-K70 HydrophobicContact CD1-CG 3.98Å; F43-K70 VanDerWaalsContact CD2-N 3.3Å; F43-K70 HydrophobicContact CE1-CB 3.65Å; F43-K70 HydrophobicContact CE1-CG 4.04Å; F43-K70 HydrophobicContact CE2-CB 4.44Å; F43-K70 HydrophobicContact CG-CB 4.23Å; F43-K70 HydrophobicContact CZ-CB 4.01Å; C52-K70 HydrophobicContact CB-CG 4.47Å; K70-A72 VanDerWaalsContact C-N 3.33Å; K70-A72 PolarHBondContact O-N 3.39Å; K70-C73 WeakPolarHBondContact O-CB 3.38Å; K70-C73 PolarHBondContact O-N 3.27Å; K70-C73 VanDerWaalsContact O-N 3.15Å; K70-E74 WeakPolarHBondContact CE-OE1 3.32Å; K70-E74 HydrophobicContact CG-CG 4.4Å; K70-E74 IonicContact NZ-OE1 2.7Å; K70-E74 PolarHBondContact NZ-OE1 2.83Å; K70-E74 WeakPolarHBondContact O-CG 3.49Å; K70-E74 PolarHBondContact O-N 2.9Å
71V97.1Very high93.7Very high65 Ų6579.8 Ų79.839%0.39437%0.374SS..Hα-helixtrans-60.9-39.8-179.5178.20000112T69 E74 R75T69-V71 VanDerWaalsContact C-N 3.31Å; T69-V71 PolarHBondContact O-N 2.76Å; V71-E74 PolarHBondContact O-N 3.34Å; V71-R75 HydrophobicContact CG1-CG 4.31Å; V71-R75 WeakPolarHBondContact O-CB 3.39Å; V71-R75 VanDerWaalsContact O-CG 3.28Å; V71-R75 WeakPolarHBondContact O-CG 3.28Å; V71-R75 PolarHBondContact O-N 3.15Å
72A96.2Very high92.4Very high38 Ų3884.3 Ų84.331%0.31439%0.387SS..Hα-helixtrans-65.3-43176.200000111.6T69 K70 Y76T69-A72 PolarHBondContact O-N 3.26Å; T69-A72 VanDerWaalsContact OG1-CB 3.29Å; T69-A72 WeakPolarHBondContact OG1-CB 3.08Å; T69-A72 PolarHBondContact OG1-N 2.95Å; K70-A72 VanDerWaalsContact C-N 3.33Å; K70-A72 PolarHBondContact O-N 3.39Å; A72-Y76 WeakPolarHBondContact O-CB 3.13Å; A72-Y76 PolarHBondContact O-N 2.78Å
73C97Very high90.9Very high0 Ų093.3 Ų93.30%043%0.429CS..Hα-helixtrans-60.3-48174.6-1790000111.5F43 C52 F67 T69 K70 Y76 C77F43-C73 HydrophobicContact CB-CB 4.08Å; C52-C73 HydrophobicContact CB-CB 3.72Å; C52-C73 WeakPolarHBondContact CB-SG 3.25Å; C52-C73 WeakPolarHBondContact SG-CB 3.39Å; C52-C73 CovalentContact SG-SG 2.03Å; C52-C73 PolarHBondContact SG-SG 3.31Å; F67-C73 HydrophobicContact CB-CB 3.76Å; F67-C73 HydrophobicContact CD1-CB 4.44Å; F67-C73 HydrophobicContact CD2-CB 3.52Å; F67-C73 VanDerWaalsContact CD2-SG 3.53Å; F67-C73 HydrophobicContact CE2-CB 4.23Å; F67-C73 HydrophobicContact CG-CB 3.65Å; T69-C73 PolarHBondContact O-N 2.84Å; K70-C73 WeakPolarHBondContact O-CB 3.38Å; K70-C73 PolarHBondContact O-N 3.27Å; K70-C73 VanDerWaalsContact O-N 3.15Å; C73-Y76 PolarHBondContact O-N 3.35Å; C73-C77 WeakPolarHBondContact O-CB 3.28Å; C73-C77 PolarHBondContact O-N 2.82Å
74E95.5Very high90.6Very high66 Ų6696.9 Ų96.931%0.30845%0.445SS..Hα-helixtrans-63.7-47.5-178.8-71.6174.2167.500111.6C52 K70 V71 Y76 C77 V78C52-E74 HydrophobicContact CB-CG 4.16Å; C52-E74 PolarHBondContact SG-N 2.91Å; K70-E74 WeakPolarHBondContact CE-OE1 3.32Å; K70-E74 HydrophobicContact CG-CG 4.4Å; K70-E74 IonicContact NZ-OE1 2.7Å; K70-E74 PolarHBondContact NZ-OE1 2.83Å; K70-E74 WeakPolarHBondContact O-CG 3.49Å; K70-E74 PolarHBondContact O-N 2.9Å; V71-E74 PolarHBondContact O-N 3.34Å; E74-Y76 PolarHBondContact O-N 2.93Å; E74-C77 PolarHBondContact O-N 2.92Å; E74-V78 HydrophobicContact CB-CG2 4.18Å; E74-V78 HydrophobicContact CG-CG2 4.11Å; E74-V78 VanDerWaalsContact O-CB 3.31Å; E74-V78 WeakPolarHBondContact O-CB 3.33Å; E74-V78 PolarHBondContact O-N 2.8Å
75R93.8Very high90.4Very high213 Ų21396.6 Ų96.680%0.80444%0.443SS*.Hα-helixtrans-59.7-35176.3-74.6177.3-177.5152.61.9112.6V71V71-R75 HydrophobicContact CG1-CG 4.31Å; V71-R75 WeakPolarHBondContact O-CB 3.39Å; V71-R75 VanDerWaalsContact O-CG 3.28Å; V71-R75 WeakPolarHBondContact O-CG 3.28Å; V71-R75 PolarHBondContact O-N 3.15Å
76Y93.6Very high90Very high74 Ų74101.9 Ų101.929%0.2947%0.468SS..Hα-helixtrans-82.5-40-176.6-166.3-84.5000112.7I23 H26 C27 F67 A72 C73 E74I23-Y76 HydrophobicContact CG2-CE1 4.29Å; I23-Y76 HydrophobicContact CG2-CE2 3.73Å; I23-Y76 WeakPolarHBondContact CG2-OH 3.38Å; I23-Y76 WeakPolarHBondContact O-CE1 3.47Å; I23-Y76 PolarHBondContact O-OH 3.26Å; H26-Y76 HydrophobicContact CB-CE1 3.82Å; H26-Y76 PolarHBondContact ND1-OH 3.28Å; C27-Y76 VanDerWaalsContact SG-CD1 3.54Å; F67-Y76 AromaticContact CE1-CD1 3.84Å; F67-Y76 HydrophobicContact CE1-CD1 3.84Å; F67-Y76 HydrophobicContact CE1-CD2 4.41Å; F67-Y76 AromaticContact CE1-CG 3.77Å; F67-Y76 HydrophobicContact CE1-CG 3.77Å; F67-Y76 AromaticContact CZ-CD1 3.69Å; F67-Y76 HydrophobicContact CZ-CD1 3.69Å; F67-Y76 HydrophobicContact CZ-CE1 4.34Å; F67-Y76 HydrophobicContact CZ-CG 4.08Å; A72-Y76 WeakPolarHBondContact O-CB 3.13Å; A72-Y76 PolarHBondContact O-N 2.78Å; C73-Y76 PolarHBondContact O-N 3.35Å; E74-Y76 PolarHBondContact O-N 2.93Å
77C94.8Very high89.5Confident4 Ų4106.5 Ų106.53%0.02749%0.488CS..Hα-helixtrans-111.9-33.9-168.8-67.40000115.6C27 Y45 C73 E74 V79C27-C77 VanDerWaalsContact CA-SG 3.55Å; C27-C77 HydrophobicContact CB-CB 3.67Å; C27-C77 WeakPolarHBondContact CB-SG 3.28Å; C27-C77 WeakPolarHBondContact SG-CA 3.12Å; C27-C77 WeakPolarHBondContact SG-CB 3.38Å; C27-C77 CovalentContact SG-SG 2.03Å; C27-C77 PolarHBondContact SG-SG 2.03Å; Y45-C77 HydrophobicContact CD1-CB 3.88Å; Y45-C77 HydrophobicContact CD2-CB 3.42Å; Y45-C77 VanDerWaalsContact CD2-CB 3.42Å; Y45-C77 HydrophobicContact CE1-CB 4.38Å; Y45-C77 HydrophobicContact CE2-CB 3.99Å; Y45-C77 HydrophobicContact CG-CB 3.34Å; C73-C77 WeakPolarHBondContact O-CB 3.28Å; C73-C77 PolarHBondContact O-N 2.82Å; E74-C77 PolarHBondContact O-N 2.92Å; C77-V79 PolarHBondContact O-N 3.04Å
78V92Very high89Confident47 Ų47111.6 Ų111.629%0.28551%0.512SS..  trans-79.2113.9-174.5178.40000108.8Y45 E74Y45-V78 HydrophobicContact CD2-CG2 4Å; Y45-V78 HydrophobicContact CE2-CG2 3.82Å; E74-V78 HydrophobicContact CB-CG2 4.18Å; E74-V78 HydrophobicContact CG-CG2 4.11Å; E74-V78 VanDerWaalsContact O-CB 3.31Å; E74-V78 WeakPolarHBondContact O-CB 3.33Å; E74-V78 PolarHBondContact O-N 2.8Å
79V82.8Confident88.5Confident63 Ų63105.8 Ų105.838%0.38250%0.496SS..PPolyproline II helixtrans-83.4118171.8-174.70000107.4C77 K81C77-V79 PolarHBondContact O-N 3.04Å; V79-K81 PolarHBondContact O-N 3.28Å
80K79.7Confident87.8Confident193 Ų193108.1 Ų108.184%0.83950%0.499SS*.PPolyproline II helixtrans-63.4121.2168.8-66.1-171.7178.1-1760107.6R82K80-R82 PolarHBondContact O-N 3.27Å
81K75Confident87Confident195 Ų195108.7 Ų108.785%0.84850%0.504SS*.PPolyproline II helixtrans-62.7122.2164.2-70.9-167.9179177.10106.4V79 N83V79-K81 PolarHBondContact O-N 3.28Å; K81-N83 PolarHBondContact O-N 2.63Å
82R70.2Confident86.2Confident240 Ų240112.3 Ų112.391%0.90651%0.513SS*.PPolyproline II helixtrans-67.7120.3166.1-163.7-177.3108.6142.62.7105.8K80K80-R82 PolarHBondContact O-N 3.27Å
83N63.9Low85.3Confident215 Ų215119.1 Ų119.1100%1.1553%0.531SS*.  trans-68.30167.7-16560.5000109.2K81K81-N83 PolarHBondContact O-N 2.63Å

Retrieved 83 of 83 residues in 82 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).