A0A087Y397_POEFO Loading...

Plasma retinol-binding protein II

RBP delivers retinol from the liver stores to the peripheral tissues. In plasma, the RBP-retinol complex interacts with transthyretin, this prevents its loss by filtration through the kidney glomeruli.

AlphaFold DB , UniProt , Accession A0A087Y397, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 199 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
1M44.5Very low50.4Low252 Ų252162.3 Ų162.3100%1.24186%0.86SS**  072.50-62.7-164.5-174.900108.6
2L50.2Low50.6Low158 Ų158155.9 Ų155.983%0.82785%0.847SS**  trans-143.7143.1-176.3-168.375.5000104.3
3R51Low50.5Low219 Ų219153.2 Ų153.283%0.82683%0.83SS**  trans106.940.9171.7-54.9177.8178.7-167.5-0.5118.8
4F52.3Low50.4Low213 Ų213149.6 Ų149.693%0.93482%0.823SS**SBendtrans-137.325162.9-76.2-71.1000114.8
5V53.3Low50.8Low147 Ų147155.2 Ų155.289%0.89183%0.827SS**SBendtrans-120.22.8176.7-170.40000112.5
6V52.6Low52Low141 Ų141151.1 Ų151.186%0.85582%0.821SS**SBendtrans-109.2128.4176.9-174.40000108.4
7A50.8Low53.9Low89 Ų89148.1 Ų148.174%0.73680%0.801SS**  trans90.649.9167.900000118.4
8L48.7Very low56.1Low152 Ų152144.4 Ų144.480%0.79678%0.781SS**  trans-122.339.7142.7-140.789.1000111.1L10L8-L10 HydrophobicContact CD2-CD1 4.26Å; L8-L10 HydrophobicContact CG-CG 4.37Å; L8-L10 PolarHBondContact O-N 2.94Å
9C46.1Very low58.3Low120 Ų120138.9 Ų138.981%0.81175%0.753SS**  trans-70.482.2150.4-76.80000106L11C9-L11 PolarHBondContact O-N 2.73Å
10L53.3Low60.2Low145 Ų145136.2 Ų136.276%0.75973%0.734SS**  trans-53.499153.8-76159.5000104.8L8 A12L8-L10 HydrophobicContact CD2-CD1 4.26Å; L8-L10 HydrophobicContact CG-CG 4.37Å; L8-L10 PolarHBondContact O-N 2.94Å; L10-A12 PolarHBondContact O-N 2.79Å
11L51.2Low62Low149 Ų149130.1 Ų130.178%0.7870%0.702SS**  trans-58.982.5155.8-77159.8000104.8C9 L13C9-L11 PolarHBondContact O-N 2.73Å; L11-L13 PolarHBondContact O-N 2.83Å
12A53Low64.5Low86 Ų86124.5 Ų124.571%0.71167%0.672SS**  trans-60.184.2146.700000103.8L10 S14L10-A12 PolarHBondContact O-N 2.79Å; A12-S14 PolarHBondContact O-N 2.83Å
13L50.1Low66.8Low120 Ų120120.4 Ų120.463%0.62865%0.651SS**  trans-5986.2150.8-72.9163000102.9L11 W15L11-L13 PolarHBondContact O-N 2.83Å; L13-W15 PolarHBondContact O-N 2.76Å
14S48.5Very low69Low104 Ų104110.7 Ų110.773%0.72762%0.615SS**  trans-5497.6151.947.20000103.2A12 A16A12-S14 PolarHBondContact O-N 2.83Å; S14-A16 PolarHBondContact O-N 2.72Å
15W56.6Low71.2Confident233 Ų233106.4 Ų106.488%0.88360%0.598SS**  trans-61.587.7164.9-70.977.6000103.8L13 Q17L13-W15 PolarHBondContact O-N 2.76Å; W15-Q17 PolarHBondContact O-N 3.14Å
16A69.6Low73.4Confident89 Ų89100 Ų10074%0.73656%0.559SS**  trans-58.5113.9172.900000104.2S14 D18S14-A16 PolarHBondContact O-N 2.72Å; A16-D18 PolarHBondContact O-N 2.99Å; A16-D18 VanDerWaalsContact O-N 3.14Å
17Q85.4Confident75.6Confident101 Ų10195.5 Ų95.547%0.47253%0.528SS..  trans-63.5119.1-177.8-174.1175.5-4400107.8W15 C19 T172 C175W15-Q17 PolarHBondContact O-N 3.14Å; Q17-C19 PolarHBondContact O-N 3.34Å; Q17-T172 PolarHBondContact NE2-O 3.23Å; Q17-C175 VanDerWaalsContact NE2-CA 3.33Å; Q17-C175 PolarHBondContact NE2-SG 3.18Å
18D93Very high77.8Confident82 Ų8297.1 Ų97.144%0.43952%0.52SS..  trans-77.2114.9178.7-170.4-6.6000109.5A16 K20 N23A16-D18 PolarHBondContact O-N 2.99Å; A16-D18 VanDerWaalsContact O-N 3.14Å; D18-K20 WeakPolarHBondContact OD1-CB 3.02Å; D18-K20 WeakPolarHBondContact OD1-CG 3.38Å; D18-K20 PolarHBondContact OD1-N 2.93Å; D18-N23 PolarHBondContact OD2-ND2 3.03Å
19C96.9Very high80.1Confident39 Ų3996.7 Ų96.726%0.26452%0.519SS..  trans-10711-177.4-61.70000113.1Q17 V21 T143 C175Q17-C19 PolarHBondContact O-N 3.34Å; C19-V21 PolarHBondContact O-N 3.38Å; C19-T143 HydrophobicContact CB-CG2 4.05Å; C19-C175 WeakPolarHBondContact CA-SG 2.95Å; C19-C175 HydrophobicContact CB-CB 3.87Å; C19-C175 WeakPolarHBondContact CB-SG 3.4Å; C19-C175 WeakPolarHBondContact SG-CB 3.48Å; C19-C175 CovalentContact SG-SG 2.02Å; C19-C175 PolarHBondContact SG-SG 2.97Å
20K98Very high82.6Confident85 Ų8591.6 Ų91.637%0.3748%0.483SS..BIsolated β-bridgetrans-68.6129.4174.9-67.4-176.1176.4-165.20109.9D18 E22 N23 D141 G142D18-K20 WeakPolarHBondContact OD1-CB 3.02Å; D18-K20 WeakPolarHBondContact OD1-CG 3.38Å; D18-K20 PolarHBondContact OD1-N 2.93Å; K20-E22 HydrophobicContact CB-CG 4.15Å; K20-E22 PolarHBondContact O-N 3.12Å; K20-N23 PolarHBondContact O-N 2.62Å; K20-D141 VanDerWaalsContact CE-O 3.27Å; K20-D141 WeakPolarHBondContact CE-O 3.06Å; K20-G142 WeakPolarHBondContact CA-O 3.26Å
21V98Very high84.8Confident9 Ų987.7 Ų87.76%0.05546%0.463CS..G310 helixtrans-62.2-34.5-173.4176.50000112C19 N23 F24 W120 Y133 C135 L138 G142 C144C19-V21 PolarHBondContact O-N 3.38Å; V21-N23 PolarHBondContact O-N 2.86Å; V21-F24 HydrophobicContact CG1-CD2 4.45Å; V21-F24 HydrophobicContact CG2-CE2 4.22Å; V21-F24 PolarHBondContact O-N 2.02Å; V21-W120 HydrophobicContact CG1-CH2 3.65Å; V21-W120 HydrophobicContact CG1-CZ3 3.89Å; V21-W120 WeakPolarHBondContact O-CZ3 3.33Å; V21-Y133 HydrophobicContact CG1-CE1 4.17Å; V21-C135 HydrophobicContact CG1-CB 4.23Å; V21-C135 HydrophobicContact CG2-CB 4.36Å; V21-L138 HydrophobicContact CB-CD2 3.75Å; V21-L138 HydrophobicContact CG1-CD2 4.29Å; V21-L138 HydrophobicContact CG2-CD2 3.5Å; V21-G142 PolarHBondContact N-O 3.23Å; V21-C144 HydrophobicContact CG2-CB 3.59Å
22E96.7Very high87Confident133 Ų13382.4 Ų82.462%0.62143%0.434SS*.G310 helixtrans-60.8-27176.960.4-180175.400113.6K20K20-E22 HydrophobicContact CB-CG 4.15Å; K20-E22 PolarHBondContact O-N 3.12Å
23N97.1Very high89.1Confident72 Ų7283.2 Ų83.239%0.38543%0.43SS..G310 helixtrans-90.6-8.7-175.8-66.5-25.9000113.1D18 K20 V21 Q25D18-N23 PolarHBondContact OD2-ND2 3.03Å; K20-N23 PolarHBondContact O-N 2.62Å; V21-N23 PolarHBondContact O-N 2.86Å; N23-Q25 PolarHBondContact O-N 3.02Å; N23-Q25 PolarHBondContact O-NE2 2.98Å
24F98.3Very high91.4Very high15 Ų1583.3 Ų83.37%0.06642%0.422CS..  trans-64.4125.5175.9-65.7-22000111.3V21 W120 Y133 E173 L174V21-F24 HydrophobicContact CG1-CD2 4.45Å; V21-F24 HydrophobicContact CG2-CE2 4.22Å; V21-F24 PolarHBondContact O-N 2.02Å; F24-W120 HydrophobicContact CB-CZ3 4.45Å; F24-Y133 HydrophobicContact CD2-CD1 4.47Å; F24-Y133 AromaticContact CD2-CE1 3.99Å; F24-Y133 HydrophobicContact CD2-CE1 3.99Å; F24-Y133 HydrophobicContact CE2-CE1 4.14Å; F24-Y133 HydrophobicContact CE2-CE2 4.26Å; F24-Y133 AromaticContact CE2-CZ 3.78Å; F24-E173 VanDerWaalsContact CE1-O 3.29Å; F24-E173 WeakPolarHBondContact CE1-O 3.32Å; F24-L174 HydrophobicContact CB-CD2 4.22Å; F24-L174 HydrophobicContact CD1-CD2 4.34Å; F24-L174 HydrophobicContact CD2-CD2 3.64Å; F24-L174 HydrophobicContact CE2-CD2 4.02Å; F24-L174 HydrophobicContact CG-CD2 3.83Å; F24-L174 WeakPolarHBondContact CZ-O 3.38Å
25Q98.1Very high93.8Very high124 Ų12478.4 Ų78.458%0.57939%0.387SS*.  trans-76.4140.5175.6-57.3-55.6-61.300109.8N23N23-Q25 PolarHBondContact O-N 3.02Å; N23-Q25 PolarHBondContact O-NE2 2.98Å
26V98.6Very high95.8Very high11 Ų1168.6 Ų68.67%0.06736%0.356CS..  trans-118169.2177.2-63.40000110.1Q28 N97 A99 K100 W120 V121 I122V26-Q28 PolarHBondContact O-N 2.69Å; V26-Q28 VanDerWaalsContact O-N 3.09Å; V26-N97 WeakPolarHBondContact CG2-ND2 3.39Å; V26-N97 WeakPolarHBondContact CG2-OD1 3.23Å; V26-A99 HydrophobicContact CB-CB 3.87Å; V26-A99 HydrophobicContact CG2-CB 3.88Å; V26-K100 HydrophobicContact CG1-CD 4.5Å; V26-K100 HydrophobicContact CG1-CG 4.13Å; V26-K100 HydrophobicContact CG2-CG 4.28Å; V26-W120 HydrophobicContact CG1-CB 4.24Å; V26-W120 HydrophobicContact CG1-CD2 4.38Å; V26-W120 HydrophobicContact CG1-CE3 3.93Å; V26-V121 WeakPolarHBondContact CB-O 3.31Å; V26-I122 CarbonylContact C-O 3.59Å; V26-I122 HydrophobicContact CG1-CD1 3.99Å
27K98.6Very high97.2Very high47 Ų4765.4 Ų65.420%0.20433%0.332CS..  trans-57.9116.7-178.2-17864.9-176.9-168.80110.5F30 A99 V121 I122 D123 T124K27-F30 HydrophobicContact CB-CB 4.28Å; K27-F30 HydrophobicContact CB-CD2 4.32Å; K27-F30 HydrophobicContact CG-CB 4.12Å; K27-F30 HydrophobicContact CG-CD2 4.05Å; K27-A99 HydrophobicContact CB-CB 4.12Å; K27-A99 VanDerWaalsContact O-CB 3.28Å; K27-A99 WeakPolarHBondContact O-CB 2.97Å; K27-V121 HydrophobicContact CB-CG1 4.16Å; K27-V121 PolarHBondContact N-O 2.68Å; K27-I122 PolarHBondContact N-O 2.75Å; K27-I122 VanDerWaalsContact N-O 3.12Å; K27-D123 IonicContact NZ-OD1 3.24Å; K27-T124 HydrophobicContact CD-CG2 4.34Å; K27-T124 VanDerWaalsContact CE-O 3.31Å; K27-T124 WeakPolarHBondContact CE-O 3.18Å; K27-T124 HydrophobicContact CG-CG2 4.23Å; K27-T124 PolarHBondContact NZ-O 2.94Å
28Q97.9Very high97.8Very high123 Ų12363 Ų6358%0.57533%0.325SS*.THydrogen-bonded Turntrans-67.6141.7172.9-63.2-61.5-32.500110V26 F30V26-Q28 PolarHBondContact O-N 2.69Å; V26-Q28 VanDerWaalsContact O-N 3.09Å; Q28-F30 PolarHBondContact O-N 2.94Å
29D97.3Very high98.1Very high143 Ų14359.1 Ų59.177%0.76530%0.304SS*.THydrogen-bonded Turntrans47.547.7179.2-53.3-46.3000112.5D31 Y126D29-D31 PolarHBondContact O-N 2.63Å; D29-Y126 PolarHBondContact O-OH 3.12Å
30F98.6Very high98.2Very high13 Ų1360.3 Ų60.36%0.05730%0.303CS..  trans-60.6126.3-178.5176.4-105.9000111.8K27 Q28 K32 Y35 P98 A99 F101 V121 T124 Y126K27-F30 HydrophobicContact CB-CB 4.28Å; K27-F30 HydrophobicContact CB-CD2 4.32Å; K27-F30 HydrophobicContact CG-CB 4.12Å; K27-F30 HydrophobicContact CG-CD2 4.05Å; Q28-F30 PolarHBondContact O-N 2.94Å; F30-K32 HydrophobicContact CD1-CG 4.1Å; F30-K32 HydrophobicContact CE1-CB 4.39Å; F30-K32 HydrophobicContact CE1-CG 3.7Å; F30-Y35 HydrophobicContact CE2-CD1 4.23Å; F30-Y35 AromaticContact CE2-CD2 3.66Å; F30-Y35 HydrophobicContact CE2-CD2 3.66Å; F30-Y35 HydrophobicContact CE2-CE2 4.34Å; F30-Y35 AromaticContact CE2-CG 3.58Å; F30-Y35 HydrophobicContact CE2-CG 3.58Å; F30-Y35 VanDerWaalsContact CZ-CB 3.45Å; F30-Y35 AromaticContact CZ-CD1 3.67Å; F30-Y35 HydrophobicContact CZ-CD1 3.67Å; F30-Y35 AromaticContact CZ-CD2 3.97Å; F30-Y35 HydrophobicContact CZ-CD2 3.97Å; F30-Y35 HydrophobicContact CZ-CE1 4.38Å; F30-Y35 AromaticContact CZ-CG 3.42Å; F30-Y35 HydrophobicContact CZ-CG 3.42Å; F30-Y35 VanDerWaalsContact CZ-CG 3.42Å; F30-P98 HydrophobicContact CB-CB 4.42Å; F30-P98 WeakPolarHBondContact CD1-O 3.33Å; F30-A99 HydrophobicContact CB-CB 3.75Å; F30-A99 HydrophobicContact CG-CB 4.24Å; F30-F101 AromaticContact CD1-CE2 3.99Å; F30-F101 HydrophobicContact CD1-CE2 3.99Å; F30-F101 AromaticContact CD1-CZ 3.93Å; F30-F101 HydrophobicContact CD1-CZ 3.93Å; F30-F101 AromaticContact CE1-CE2 3.64Å; F30-F101 HydrophobicContact CE1-CE2 3.64Å; F30-F101 AromaticContact CE1-CZ 3.71Å; F30-F101 HydrophobicContact CE1-CZ 3.71Å; F30-V121 HydrophobicContact CD2-CB 4.17Å; F30-V121 HydrophobicContact CD2-CG1 3.97Å; F30-V121 HydrophobicContact CD2-CG2 4.36Å; F30-V121 HydrophobicContact CE1-CG2 4.3Å; F30-V121 HydrophobicContact CE2-CB 4.03Å; F30-V121 HydrophobicContact CE2-CG1 3.76Å; F30-V121 HydrophobicContact CE2-CG2 3.81Å; F30-V121 HydrophobicContact CZ-CB 4.43Å; F30-V121 HydrophobicContact CZ-CG2 3.75Å; F30-T124 HydrophobicContact CD2-CG2 4.32Å; F30-T124 HydrophobicContact CE2-CG2 4.19Å; F30-Y126 WeakPolarHBondContact CA-OH 3.49Å; F30-Y126 AromaticContact CD2-CE1 3.92Å; F30-Y126 HydrophobicContact CD2-CE1 3.92Å; F30-Y126 AromaticContact CE2-CE1 3.95Å; F30-Y126 HydrophobicContact CE2-CE1 3.95Å
31D98.4Very high98.2Very high63 Ų6356.3 Ų56.334%0.33729%0.285SS..  trans-105.6103.9179.9-174.9-27.4000109.9D29 T33 R34 Y35 Y126D29-D31 PolarHBondContact O-N 2.63Å; D31-T33 PolarHBondContact O-N 2.92Å; D31-T33 WeakPolarHBondContact OD1-CA 3.4Å; D31-T33 VanDerWaalsContact OD1-CB 3.28Å; D31-T33 WeakPolarHBondContact OD1-CB 3.38Å; D31-T33 PolarHBondContact OD1-N 3.37Å; D31-R34 HydrophobicContact CB-CB 4.15Å; D31-R34 HydrophobicContact CB-CG 4.23Å; D31-R34 PolarHBondContact O-N 3.37Å; D31-R34 PolarHBondContact OD1-N 2.71Å; D31-R34 VanDerWaalsContact OD1-N 3.07Å; D31-R34 WeakPolarHBondContact OD2-CG 3.38Å; D31-Y35 WeakPolarHBondContact O-CB 3.21Å; D31-Y35 PolarHBondContact O-N 2.94Å; D31-Y126 HydrophobicContact CB-CE1 4.17Å; D31-Y126 PolarHBondContact N-OH 2.82Å; D31-Y126 WeakPolarHBondContact O-CE1 3.38Å
32K97.6Very high98.2Very high39 Ų3956.8 Ų56.817%0.1729%0.288CS..Hα-helixtrans-57.5-37.2178.3-67.9-174.3-76.1166.40112.4F30 Y35 A36 I62 G66 M68 E94 F101F30-K32 HydrophobicContact CD1-CG 4.1Å; F30-K32 HydrophobicContact CE1-CB 4.39Å; F30-K32 HydrophobicContact CE1-CG 3.7Å; K32-Y35 PolarHBondContact O-N 3.26Å; K32-A36 PolarHBondContact O-N 3.3Å; K32-I62 HydrophobicContact CB-CD1 3.69Å; K32-G66 PolarHBondContact NZ-O 3.23Å; K32-M68 HydrophobicContact CB-SD 4.43Å; K32-M68 HydrophobicContact CD-CB 4.1Å; K32-M68 HydrophobicContact CD-SD 4.4Å; K32-M68 HydrophobicContact CG-SD 4.25Å; K32-E94 IonicContact NZ-OE1 2.57Å; K32-E94 PolarHBondContact NZ-OE1 3.36Å; K32-F101 HydrophobicContact CD-CE1 3.85Å; K32-F101 HydrophobicContact CD-CZ 3.89Å; K32-F101 HydrophobicContact CG-CE1 4.37Å; K32-F101 HydrophobicContact CG-CZ 3.88Å
33T97.9Very high98.3Very high103 Ų10350.8 Ų50.863%0.63226%0.262SS*.Hα-helixtrans-68.1-42.2-177-53.40000110.9D31 Y35 A36D31-T33 PolarHBondContact O-N 2.92Å; D31-T33 WeakPolarHBondContact OD1-CA 3.4Å; D31-T33 VanDerWaalsContact OD1-CB 3.28Å; D31-T33 WeakPolarHBondContact OD1-CB 3.38Å; D31-T33 PolarHBondContact OD1-N 3.37Å; T33-Y35 VanDerWaalsContact C-N 3.3Å; T33-Y35 PolarHBondContact O-N 2.96Å; T33-A36 WeakPolarHBondContact O-CB 3.31Å; T33-A36 PolarHBondContact O-N 3.05Å
34R98.6Very high98.4Very high122 Ų12247.4 Ų47.446%0.4624%0.244SC..Hα-helixtrans-69.2-29.4173.8-69.2-172.665.8-164.4-3.9112.9D31 A36 Y126 D127 R154D31-R34 HydrophobicContact CB-CB 4.15Å; D31-R34 HydrophobicContact CB-CG 4.23Å; D31-R34 PolarHBondContact O-N 3.37Å; D31-R34 PolarHBondContact OD1-N 2.71Å; D31-R34 VanDerWaalsContact OD1-N 3.07Å; D31-R34 WeakPolarHBondContact OD2-CG 3.38Å; R34-A36 VanDerWaalsContact C-N 3.34Å; R34-Y126 HydrophobicContact CB-CD1 3.58Å; R34-Y126 HydrophobicContact CB-CD2 4.32Å; R34-Y126 HydrophobicContact CB-CE1 4.09Å; R34-Y126 HydrophobicContact CB-CG 3.71Å; R34-Y126 VanDerWaalsContact CZ-CD2 3.47Å; R34-D127 IonicContact NH2-OD2 2.96Å; R34-D127 PolarHBondContact NH2-OD2 3.43Å; R34-R154 PolarHBondContact O-NH2 3.09Å
35Y98.7Very high98.4Very high0 Ų048.1 Ų48.10%025%0.247CC..Hα-helixtrans-75.7-22.9179-167.5-108000113.8F30 D31 K32 T33 W39 F60 V121 T124 Y126 A130 R154F30-Y35 HydrophobicContact CE2-CD1 4.23Å; F30-Y35 AromaticContact CE2-CD2 3.66Å; F30-Y35 HydrophobicContact CE2-CD2 3.66Å; F30-Y35 HydrophobicContact CE2-CE2 4.34Å; F30-Y35 AromaticContact CE2-CG 3.58Å; F30-Y35 HydrophobicContact CE2-CG 3.58Å; F30-Y35 VanDerWaalsContact CZ-CB 3.45Å; F30-Y35 AromaticContact CZ-CD1 3.67Å; F30-Y35 HydrophobicContact CZ-CD1 3.67Å; F30-Y35 AromaticContact CZ-CD2 3.97Å; F30-Y35 HydrophobicContact CZ-CD2 3.97Å; F30-Y35 HydrophobicContact CZ-CE1 4.38Å; F30-Y35 AromaticContact CZ-CG 3.42Å; F30-Y35 HydrophobicContact CZ-CG 3.42Å; F30-Y35 VanDerWaalsContact CZ-CG 3.42Å; D31-Y35 WeakPolarHBondContact O-CB 3.21Å; D31-Y35 PolarHBondContact O-N 2.94Å; K32-Y35 PolarHBondContact O-N 3.26Å; T33-Y35 VanDerWaalsContact C-N 3.3Å; T33-Y35 PolarHBondContact O-N 2.96Å; Y35-W39 AromaticContact CD2-CZ2 3.87Å; Y35-W39 HydrophobicContact CD2-CZ2 3.87Å; Y35-W39 AromaticContact CD2-NE1 3.91Å; Y35-W39 AromaticContact CE2-CE2 3.79Å; Y35-W39 AromaticContact CE2-CZ2 3.76Å; Y35-W39 HydrophobicContact CE2-CZ2 3.76Å; Y35-W39 AromaticContact CE2-NE1 3.75Å; Y35-W39 AromaticContact CZ-NE1 3.82Å; Y35-W39 PolarHBondContact O-NE1 2.88Å; Y35-F60 HydrophobicContact CD1-CD1 4.25Å; Y35-F60 HydrophobicContact CD1-CG 4.24Å; Y35-F60 AromaticContact CE1-CD1 3.99Å; Y35-F60 HydrophobicContact CE1-CD1 3.99Å; Y35-F60 HydrophobicContact CE1-CD2 4.06Å; Y35-F60 AromaticContact CE1-CE1 3.91Å; Y35-F60 HydrophobicContact CE1-CE1 3.91Å; Y35-F60 AromaticContact CE1-CE2 3.97Å; Y35-F60 HydrophobicContact CE1-CE2 3.97Å; Y35-F60 HydrophobicContact CE1-CG 4.06Å; Y35-F60 AromaticContact CE1-CZ 3.9Å; Y35-F60 HydrophobicContact CE1-CZ 3.9Å; Y35-V121 HydrophobicContact CE2-CG1 4.41Å; Y35-T124 HydrophobicContact CD2-CG2 4.1Å; Y35-T124 HydrophobicContact CE2-CG2 4.34Å; Y35-Y126 HydrophobicContact CD2-CD1 4.35Å; Y35-A130 HydrophobicContact CE2-CB 3.64Å; Y35-R154 PolarHBondContact O-NH2 2.96Å
36A98.6Very high98.4Very high28 Ų2844.8 Ų44.823%0.23123%0.234CC..  trans-54.1161.417800000112.9K32 T33 R34 I62 R154K32-A36 PolarHBondContact O-N 3.3Å; T33-A36 WeakPolarHBondContact O-CB 3.31Å; T33-A36 PolarHBondContact O-N 3.05Å; R34-A36 VanDerWaalsContact C-N 3.34Å; A36-I62 HydrophobicContact CB-CG1 4.24Å; A36-R154 PolarHBondContact O-NH1 3.27Å; A36-R154 PolarHBondContact O-NH2 2.77Å
37G98.5Very high98.3Very high22 Ų2244.9 Ų44.923%0.22723%0.234CC..EExtended strand (participates in β ladder)trans103.3-168.8-175.900000113.4F60 R154G37-F60 PolarHBondContact N-O 2.95Å; G37-F60 PolarHBondContact O-N 3.43Å; G37-R154 VanDerWaalsContact C-NH1 3.32Å
38T98.8Very high98.2Very high51 Ų5149.6 Ų49.631%0.31326%0.257SS..EExtended strand (participates in β ladder)trans-83.2139-174.7-45.70000111.9Y40 V57 A58 Q59 R154T38-Y40 HydrophobicContact CG2-CE2 3.89Å; T38-V57 HydrophobicContact CG2-CG1 3.6Å; T38-A58 CarbonylContact C-O 3.53Å; T38-A58 WeakPolarHBondContact CA-O 3.29Å; T38-Q59 PolarHBondContact OG1-OE1 3.45Å; T38-R154 WeakPolarHBondContact O-CD 3.43Å; T38-R154 PolarHBondContact O-NH1 2.9Å
39W98.9Very high97.8Very high0 Ų047.1 Ų47.10%027%0.265CS..EExtended strand (participates in β ladder)trans-134.3125.5175.9-76.4105.5000110.2Y35 A58 F60 Y126 Y129 A130 F152 S153 R154Y35-W39 AromaticContact CD2-CZ2 3.87Å; Y35-W39 HydrophobicContact CD2-CZ2 3.87Å; Y35-W39 AromaticContact CD2-NE1 3.91Å; Y35-W39 AromaticContact CE2-CE2 3.79Å; Y35-W39 AromaticContact CE2-CZ2 3.76Å; Y35-W39 HydrophobicContact CE2-CZ2 3.76Å; Y35-W39 AromaticContact CE2-NE1 3.75Å; Y35-W39 AromaticContact CZ-NE1 3.82Å; Y35-W39 PolarHBondContact O-NE1 2.88Å; W39-A58 PolarHBondContact N-O 3.45Å; W39-A58 PolarHBondContact O-N 3.34Å; W39-F60 AromaticContact CD1-CD2 3.72Å; W39-Y126 WeakPolarHBondContact CH2-O 3.42Å; W39-Y126 VanDerWaalsContact CZ2-O 3.29Å; W39-Y126 WeakPolarHBondContact CZ2-O 3.16Å; W39-Y129 WeakPolarHBondContact CH2-O 3.45Å; W39-Y129 VanDerWaalsContact CZ3-C 3.46Å; W39-A130 HydrophobicContact CE3-CB 4.45Å; W39-A130 HydrophobicContact CH2-CB 3.98Å; W39-A130 HydrophobicContact CZ2-CB 4.2Å; W39-A130 HydrophobicContact CZ3-CB 4.11Å; W39-F152 HydrophobicContact CB-CB 4.01Å; W39-F152 HydrophobicContact CB-CD1 3.84Å; W39-F152 HydrophobicContact CB-CG 3.99Å; W39-F152 HydrophobicContact CD2-CB 4.02Å; W39-F152 HydrophobicContact CE3-CB 3.56Å; W39-F152 HydrophobicContact CG-CB 4.27Å; W39-F152 HydrophobicContact CZ3-CB 4.32Å; W39-S153 VanDerWaalsContact CE3-C 3.49Å; W39-R154 HydrophobicContact CE3-CG 4.19Å; W39-R154 HydrophobicContact CH2-CG 3.98Å; W39-R154 HydrophobicContact CZ3-CG 3.78Å
40Y98.8Very high97.3Very high64 Ų6443.6 Ų43.625%0.25125%0.245SC..EExtended strand (participates in β ladder)trans-96.6121.3176.7-59-91.1000108.9T38 V42 V57 F152 S153 R154 P156 H185T38-Y40 HydrophobicContact CG2-CE2 3.89Å; Y40-V42 PolarHBondContact O-N 3.49Å; Y40-V57 HydrophobicContact CD1-CG1 4.25Å; Y40-V57 HydrophobicContact CD1-CG2 3.73Å; Y40-V57 HydrophobicContact CE1-CG1 4.18Å; Y40-V57 HydrophobicContact CE1-CG2 4Å; Y40-F152 CarbonylContact O-C 3.53Å; Y40-F152 VanDerWaalsContact O-CA 3.31Å; Y40-F152 WeakPolarHBondContact O-CA 3.28Å; Y40-S153 WeakPolarHBondContact CD2-O 3.46Å; Y40-S153 PolarHBondContact N-O 2.94Å; Y40-S153 PolarHBondContact O-N 3.26Å; Y40-R154 WeakPolarHBondContact CE2-O 3.49Å; Y40-P156 HydrophobicContact CD1-CB 3.71Å; Y40-P156 HydrophobicContact CD1-CG 4.47Å; Y40-P156 HydrophobicContact CD2-CB 4.44Å; Y40-P156 HydrophobicContact CE1-CB 4.02Å; Y40-P156 HydrophobicContact CE1-CG 4.37Å; Y40-P156 HydrophobicContact CG-CB 3.95Å; Y40-H185 AromaticContact CD1-CE1 3.97Å
41A98.7Very high97Very high0 Ų044.4 Ų44.40%025%0.249CC..EExtended strand (participates in β ladder)trans-69.7122.5172.500000108.7V56 F150 F152 V183 H185A41-V56 HydrophobicContact CB-CB 3.84Å; A41-V56 HydrophobicContact CB-CG1 4.05Å; A41-V56 PolarHBondContact N-O 3.33Å; A41-F150 HydrophobicContact CB-CD1 3.74Å; A41-F150 HydrophobicContact CB-CE1 4.19Å; A41-F152 HydrophobicContact CB-CD1 3.98Å; A41-F152 HydrophobicContact CB-CE1 3.83Å; A41-V183 HydrophobicContact CB-CB 4.49Å; A41-V183 HydrophobicContact CB-CG1 4.25Å; A41-V183 HydrophobicContact CB-CG2 4.37Å; A41-V183 WeakPolarHBondContact O-CB 3.49Å; A41-V183 WeakPolarHBondContact O-CG1 3.45Å; A41-H185 PolarHBondContact O-NE2 2.81Å
42V98.6Very high96.8Very high19 Ų1942.6 Ų42.612%0.11524%0.239CC..EExtended strand (participates in β ladder)trans-110.4-15.5-179.3-64.80000112Y40 V151 L159 V183Y40-V42 PolarHBondContact O-N 3.49Å; V42-V151 HydrophobicContact CG2-CB 4.4Å; V42-V151 HydrophobicContact CG2-CG1 3.88Å; V42-V151 WeakPolarHBondContact CG2-O 3.38Å; V42-V151 PolarHBondContact N-O 3.43Å; V42-L159 HydrophobicContact CG2-CD2 4.16Å; V42-L159 HydrophobicContact CG2-CG 4.14Å; V42-V183 PolarHBondContact O-N 2.87Å; V42-V183 VanDerWaalsContact O-N 3.09Å
43G98.4Very high96.6Very high7 Ų742.6 Ų42.67%0.07224%0.241CC..EExtended strand (participates in β ladder)trans-153.6155.5167.300000111.4V151 R181G43-V151 PolarHBondContact N-O 3.14Å; G43-V151 PolarHBondContact O-N 2.9Å; G43-R181 CarbonylContact C-O 3.44Å; G43-R181 WeakPolarHBondContact CA-O 3.27Å
44K98.6Very high96.6Very high1 Ų138.6 Ų38.60%0.00422%0.216CC..EExtended strand (participates in β ladder)trans-151.1152.4177.470.1-172.3-177.1950113.6D46 L52 L53 S149 F150 Y180 R181 V183K44-D46 WeakPolarHBondContact CE-OD1 3.26Å; K44-D46 WeakPolarHBondContact CG-OD1 3.5Å; K44-D46 VanDerWaalsContact NZ-CG 3.29Å; K44-D46 IonicContact NZ-OD1 3.99Å; K44-D46 PolarHBondContact NZ-OD1 3.38Å; K44-D46 IonicContact NZ-OD2 2.9Å; K44-D46 PolarHBondContact NZ-OD2 2.98Å; K44-L52 WeakPolarHBondContact CE-O 3.24Å; K44-L52 PolarHBondContact NZ-O 3.13Å; K44-L53 WeakPolarHBondContact CE-O 3.41Å; K44-S149 CarbonylContact C-O 3.54Å; K44-S149 WeakPolarHBondContact CA-O 3.34Å; K44-S149 WeakPolarHBondContact CB-O 3.08Å; K44-F150 HydrophobicContact CB-CD1 3.55Å; K44-F150 HydrophobicContact CB-CE1 3.71Å; K44-F150 HydrophobicContact CB-CG 4.46Å; K44-F150 HydrophobicContact CD-CD1 4.26Å; K44-F150 HydrophobicContact CD-CE1 3.57Å; K44-F150 HydrophobicContact CD-CZ 4.38Å; K44-F150 HydrophobicContact CG-CE1 4.32Å; K44-Y180 VanDerWaalsContact C-CD1 3.48Å; K44-Y180 CarbonylContact O-C 3.58Å; K44-Y180 VanDerWaalsContact O-CA 3.24Å; K44-Y180 WeakPolarHBondContact O-CA 3.47Å; K44-R181 HydrophobicContact CG-CG 4.3Å; K44-R181 PolarHBondContact N-O 2.95Å; K44-R181 VanDerWaalsContact NZ-CZ 3.33Å; K44-R181 PolarHBondContact O-N 2.67Å; K44-V183 HydrophobicContact CB-CG2 4.07Å; K44-V183 HydrophobicContact CD-CG2 3.62Å; K44-V183 HydrophobicContact CG-CG2 3.66Å
45K98.6Very high96.5Very high30 Ų3033.1 Ų33.113%0.1320%0.195CC..EExtended strand (participates in β ladder)trans-106.6129.8164.7-177.6-89.8172-166.30107.5S147 Y148 S149 L176 K179 Y180K45-S147 WeakPolarHBondContact CD-O 3.46Å; K45-S147 PolarHBondContact NZ-O 2.76Å; K45-S147 PolarHBondContact NZ-OG 3.04Å; K45-Y148 WeakPolarHBondContact O-CA 3.37Å; K45-Y148 WeakPolarHBondContact O-CB 3.37Å; K45-S149 PolarHBondContact N-O 3.15Å; K45-S149 PolarHBondContact O-N 3.05Å; K45-S149 VanDerWaalsContact O-N 3.16Å; K45-L176 HydrophobicContact CD-CD1 4.5Å; K45-L176 HydrophobicContact CD-CD2 4.16Å; K45-L176 HydrophobicContact CG-CD1 4.47Å; K45-L176 HydrophobicContact CG-CD2 4.24Å; K45-K179 HydrophobicContact CG-CB 3.93Å; K45-Y180 HydrophobicContact CB-CD1 4.26Å; K45-Y180 HydrophobicContact CB-CD2 4.31Å; K45-Y180 HydrophobicContact CB-CE1 4.25Å; K45-Y180 HydrophobicContact CB-CE2 4.31Å; K45-Y180 HydrophobicContact CB-CG 4.29Å
46D98.1Very high96.4Very high55 Ų5533.3 Ų33.329%0.29420%0.197SC..  trans-85.9141.5-173.4-65.1-18000111.7K44 R181K44-D46 WeakPolarHBondContact CE-OD1 3.26Å; K44-D46 WeakPolarHBondContact CG-OD1 3.5Å; K44-D46 VanDerWaalsContact NZ-CG 3.29Å; K44-D46 IonicContact NZ-OD1 3.99Å; K44-D46 PolarHBondContact NZ-OD1 3.38Å; K44-D46 IonicContact NZ-OD2 2.9Å; K44-D46 PolarHBondContact NZ-OD2 2.98Å; D46-R181 IonicContact OD1-NE 3.02Å; D46-R181 IonicContact OD2-CZ 3.57Å; D46-R181 IonicContact OD2-NE 3.38Å; D46-R181 PolarHBondContact OD2-NE 2.82Å; D46-R181 IonicContact OD2-NH2 2.77Å; D46-R181 PolarHBondContact OD2-NH2 2.91Å
47P97.2Very high96.4Very high13 Ų1333.9 Ų33.98%0.08420%0.197CC..  trans-77.4179.7164.534.3-28.3000109.9F51 D146 S147 Y148P47-F51 VanDerWaalsContact CD-CD1 3.49Å; P47-F51 HydrophobicContact CG-CB 4.27Å; P47-F51 HydrophobicContact CG-CD1 4.18Å; P47-F51 HydrophobicContact CG-CD2 3.77Å; P47-F51 HydrophobicContact CG-CE1 4.44Å; P47-F51 HydrophobicContact CG-CE2 4.07Å; P47-F51 HydrophobicContact CG-CG 3.83Å; P47-F51 HydrophobicContact CG-CZ 4.38Å; P47-D146 WeakPolarHBondContact CA-OD1 3.35Å; P47-D146 VanDerWaalsContact CB-OD1 3.28Å; P47-D146 WeakPolarHBondContact CB-OD1 3.28Å; P47-S147 VanDerWaalsContact CA-O 3.32Å; P47-S147 WeakPolarHBondContact CA-O 3.5Å; P47-Y148 HydrophobicContact CB-CD1 4.19Å; P47-Y148 HydrophobicContact CG-CD1 4.19Å; P47-Y148 HydrophobicContact CG-CG 4.28Å
48E94.8Very high96.4Very high146 Ų14633.1 Ų33.168%0.68219%0.189SC*.SBendtrans-70146.4164.6-63.7-168.6171.800111.6D146E48-D146 PolarHBondContact N-OD1 2.88Å
49G90Very high96.4Very high71 Ų7133.3 Ų33.373%0.73219%0.186SC*.SBendtrans86.3-164.6175.300000115.6
50L86.8Confident96.4Very high68 Ų6833.6 Ų33.636%0.35619%0.187SC..SBendtrans-70.2129.2-176.1174.374.6000110.7V76 I77 I78 Q113L50-V76 HydrophobicContact CD1-CG2 3.55Å; L50-V76 HydrophobicContact CG-CG2 4.13Å; L50-I77 WeakPolarHBondContact CD1-O 3.24Å; L50-I78 HydrophobicContact CD1-CG2 4.28Å; L50-I78 HydrophobicContact CD2-CG2 3.91Å; L50-Q113 HydrophobicContact CD2-CG 4.5Å; L50-Q113 PolarHBondContact O-NE2 3.47Å; L50-Q113 VanDerWaalsContact O-NE2 3.09Å
51F92.3Very high96.4Very high30 Ų3033.3 Ų33.313%0.13219%0.19CC..  trans-151.4157.7-177.3-158.2-124.1000111.7P47 L53 Y148 F150P47-F51 VanDerWaalsContact CD-CD1 3.49Å; P47-F51 HydrophobicContact CG-CB 4.27Å; P47-F51 HydrophobicContact CG-CD1 4.18Å; P47-F51 HydrophobicContact CG-CD2 3.77Å; P47-F51 HydrophobicContact CG-CE1 4.44Å; P47-F51 HydrophobicContact CG-CE2 4.07Å; P47-F51 HydrophobicContact CG-CG 3.83Å; P47-F51 HydrophobicContact CG-CZ 4.38Å; F51-L53 PolarHBondContact O-N 3.38Å; F51-Y148 HydrophobicContact CE1-CD2 4.34Å; F51-Y148 HydrophobicContact CE2-CD2 4.18Å; F51-Y148 HydrophobicContact CE2-CE2 4.34Å; F51-Y148 HydrophobicContact CE2-CG 4.3Å; F51-Y148 AromaticContact CZ-CD2 3.5Å; F51-Y148 HydrophobicContact CZ-CD2 3.5Å; F51-Y148 AromaticContact CZ-CE2 3.95Å; F51-Y148 HydrophobicContact CZ-CE2 3.95Å; F51-Y148 AromaticContact CZ-CG 3.83Å; F51-Y148 HydrophobicContact CZ-CG 3.83Å; F51-F150 HydrophobicContact CD1-CZ 4.5Å; F51-F150 HydrophobicContact CE1-CE1 4.22Å; F51-F150 AromaticContact CE1-CE2 3.85Å; F51-F150 HydrophobicContact CE1-CE2 3.85Å; F51-F150 AromaticContact CE1-CZ 3.4Å; F51-F150 HydrophobicContact CE1-CZ 3.4Å; F51-F150 AromaticContact CZ-CE2 3.5Å; F51-F150 HydrophobicContact CZ-CE2 3.5Å; F51-F150 AromaticContact CZ-CZ 3.49Å; F51-F150 HydrophobicContact CZ-CZ 3.49Å; F51-F150 VanDerWaalsContact CZ-CZ 3.49Å
52L93.8Very high96.3Very high25 Ų2536 Ų3613%0.13120%0.204CC..  trans-58.1134.5176.6-64.2176.7000110.6K44 V56 A86K44-L52 WeakPolarHBondContact CE-O 3.24Å; K44-L52 PolarHBondContact NZ-O 3.13Å; L52-V56 HydrophobicContact CB-CG2 3.69Å; L52-V56 HydrophobicContact CD1-CG1 3.94Å; L52-V56 HydrophobicContact CD1-CG2 4.29Å; L52-A86 HydrophobicContact CD2-CB 3.88Å
53L94.4Very high96.2Very high40 Ų4039.3 Ų39.321%0.20922%0.218CC..  trans-93.7-55.6-170.1-63.1177.9000113.3K44 F51 R75 I77 R181K44-L53 WeakPolarHBondContact CE-O 3.41Å; F51-L53 PolarHBondContact O-N 3.38Å; L53-R75 WeakPolarHBondContact CB-O 3.41Å; L53-R75 PolarHBondContact N-O 3.19Å; L53-I77 HydrophobicContact CD1-CB 4.03Å; L53-I77 HydrophobicContact CD1-CD1 3.47Å; L53-I77 VanDerWaalsContact CD1-CD1 3.47Å; L53-I77 HydrophobicContact CD1-CG1 3.42Å; L53-I77 VanDerWaalsContact CD1-CG1 3.42Å; L53-R181 PolarHBondContact O-NH1 2.84Å; L53-R181 PolarHBondContact O-NH2 3.33Å
54D96.6Very high96.1Very high19 Ų1947.6 Ų47.610%0.10226%0.261CS..EExtended strand (participates in β ladder)trans-156.8-177.6-179.460.340.6000111.8V56 G74 R75 V183D54-V56 WeakPolarHBondContact O-CG2 3.48Å; D54-V56 PolarHBondContact O-N 3.45Å; D54-V56 VanDerWaalsContact O-N 3.15Å; D54-G74 WeakPolarHBondContact O-CA 3.49Å; D54-R75 PolarHBondContact O-N 2.85Å; D54-R75 VanDerWaalsContact OD1-CB 3.28Å; D54-R75 WeakPolarHBondContact OD1-CB 3.1Å; D54-R75 IonicContact OD1-CZ 3.25Å; D54-R75 IonicContact OD1-NE 3.19Å; D54-R75 PolarHBondContact OD1-NE 2.89Å; D54-R75 IonicContact OD1-NH2 2.56Å; D54-R75 IonicContact OD2-CZ 3.92Å; D54-R75 IonicContact OD2-NE 3.19Å; D54-R75 PolarHBondContact OD2-NE 2.85Å; D54-R75 IonicContact OD2-NH2 3.35Å; D54-R75 PolarHBondContact OD2-NH2 3.12Å; D54-V183 HydrophobicContact CB-CG1 4.43Å
55N96.9Very high95.9Very high7 Ų753.8 Ų53.84%0.03729%0.294CS..EExtended strand (participates in β ladder)trans52.833.1-171.9-65.5-87.2000112.3V57 T184 N186 G187 C189N55-V57 PolarHBondContact O-N 3.01Å; N55-T184 WeakPolarHBondContact CA-O 3.44Å; N55-T184 PolarHBondContact N-O 2.96Å; N55-N186 PolarHBondContact ND2-OD1 2.73Å; N55-N186 PolarHBondContact OD1-N 2.78Å; N55-N186 PolarHBondContact OD1-OD1 2.9Å; N55-N186 VanDerWaalsContact OD1-OD1 3.04Å; N55-G187 PolarHBondContact OD1-N 3.14Å; N55-C189 HydrophobicContact CB-CB 4.43Å
56V98.1Very high95.7Very high4 Ų453.9 Ų53.92%0.02430%0.304CS..EExtended strand (participates in β ladder)trans-81.6109.7-172.4-177.90000109.8A41 L52 D54 K73 F150 V183 H185A41-V56 HydrophobicContact CB-CB 3.84Å; A41-V56 HydrophobicContact CB-CG1 4.05Å; A41-V56 PolarHBondContact N-O 3.33Å; L52-V56 HydrophobicContact CB-CG2 3.69Å; L52-V56 HydrophobicContact CD1-CG1 3.94Å; L52-V56 HydrophobicContact CD1-CG2 4.29Å; D54-V56 WeakPolarHBondContact O-CG2 3.48Å; D54-V56 PolarHBondContact O-N 3.45Å; D54-V56 VanDerWaalsContact O-N 3.15Å; V56-K73 CarbonylContact C-O 3.51Å; V56-K73 WeakPolarHBondContact CA-O 3.26Å; V56-F150 HydrophobicContact CG1-CE1 4.17Å; V56-F150 HydrophobicContact CG1-CZ 4.38Å; V56-V183 HydrophobicContact CB-CG1 4.46Å; V56-H185 PolarHBondContact O-CE1 2.83Å; V56-H185 VanDerWaalsContact O-CE1 3.31Å
57V98.5Very high95.6Very high39 Ų3953.2 Ų53.224%0.23630%0.303CS..EExtended strand (participates in β ladder)trans-122125178.3-174.80000108.5T38 Y40 N55 A72 K73T38-V57 HydrophobicContact CG2-CG1 3.6Å; Y40-V57 HydrophobicContact CD1-CG1 4.25Å; Y40-V57 HydrophobicContact CD1-CG2 3.73Å; Y40-V57 HydrophobicContact CE1-CG1 4.18Å; Y40-V57 HydrophobicContact CE1-CG2 4Å; N55-V57 PolarHBondContact O-N 3.01Å; V57-A72 CarbonylContact O-C 3.5Å; V57-A72 VanDerWaalsContact O-CA 3.25Å; V57-A72 WeakPolarHBondContact O-CA 3.36Å; V57-K73 PolarHBondContact N-O 3.26Å; V57-K73 PolarHBondContact O-N 3.5Å
58A98.6Very high95.6Very high7 Ų752.7 Ų52.76%0.05830%0.3CS..EExtended strand (participates in β ladder)trans-107.8142.3174.100000110T38 W39 F60 T71 F152T38-A58 CarbonylContact C-O 3.53Å; T38-A58 WeakPolarHBondContact CA-O 3.29Å; W39-A58 PolarHBondContact N-O 3.45Å; W39-A58 PolarHBondContact O-N 3.34Å; A58-F60 HydrophobicContact CB-CD2 4.23Å; A58-F60 HydrophobicContact CB-CE2 3.66Å; A58-F60 HydrophobicContact CB-CZ 4.48Å; A58-T71 CarbonylContact C-O 3.53Å; A58-T71 WeakPolarHBondContact CA-O 3.46Å; A58-F152 HydrophobicContact CB-CE1 4.27Å; A58-F152 HydrophobicContact CB-CZ 4.49Å
59Q98.6Very high95.8Very high55 Ų5546.4 Ų46.426%0.25727%0.273SS..EExtended strand (participates in β ladder)trans-123.5112.6173.6174.162.639.800107.6T38 N61 A70 T71T38-Q59 PolarHBondContact OG1-OE1 3.45Å; Q59-N61 PolarHBondContact NE2-OD1 2.99Å; Q59-A70 CarbonylContact O-C 3.58Å; Q59-A70 WeakPolarHBondContact O-CA 3.19Å; Q59-A70 WeakPolarHBondContact O-CB 3.05Å; Q59-T71 PolarHBondContact N-O 3.29Å; Q59-T71 PolarHBondContact O-N 3.3Å
60F98.6Very high96.2Very high6 Ų643.5 Ų43.53%0.02624%0.241CC..EExtended strand (participates in β ladder)trans-97136.2177.5-69.5-99.8000109.9Y35 G37 W39 A58 M68 A69 A70 F92 H119Y35-F60 HydrophobicContact CD1-CD1 4.25Å; Y35-F60 HydrophobicContact CD1-CG 4.24Å; Y35-F60 AromaticContact CE1-CD1 3.99Å; Y35-F60 HydrophobicContact CE1-CD1 3.99Å; Y35-F60 HydrophobicContact CE1-CD2 4.06Å; Y35-F60 AromaticContact CE1-CE1 3.91Å; Y35-F60 HydrophobicContact CE1-CE1 3.91Å; Y35-F60 AromaticContact CE1-CE2 3.97Å; Y35-F60 HydrophobicContact CE1-CE2 3.97Å; Y35-F60 HydrophobicContact CE1-CG 4.06Å; Y35-F60 AromaticContact CE1-CZ 3.9Å; Y35-F60 HydrophobicContact CE1-CZ 3.9Å; G37-F60 PolarHBondContact N-O 2.95Å; G37-F60 PolarHBondContact O-N 3.43Å; W39-F60 AromaticContact CD1-CD2 3.72Å; A58-F60 HydrophobicContact CB-CD2 4.23Å; A58-F60 HydrophobicContact CB-CE2 3.66Å; A58-F60 HydrophobicContact CB-CZ 4.48Å; F60-M68 HydrophobicContact CD1-CG 4.38Å; F60-M68 HydrophobicContact CD1-SD 4.01Å; F60-A69 WeakPolarHBondContact CA-O 3.38Å; F60-A70 HydrophobicContact CD1-CB 3.82Å; F60-A70 HydrophobicContact CE1-CB 4.03Å; F60-A70 HydrophobicContact CG-CB 4.14Å; F60-F92 HydrophobicContact CD1-CE2 4.13Å; F60-F92 HydrophobicContact CD1-CZ 4.18Å; F60-F92 HydrophobicContact CE1-CE1 4.35Å; F60-F92 HydrophobicContact CE1-CE2 4.03Å; F60-F92 AromaticContact CE1-CZ 3.6Å; F60-F92 HydrophobicContact CE1-CZ 3.6Å; F60-H119 AromaticContact CE1-CE1 3.95Å; F60-H119 AromaticContact CE1-NE2 3.87Å; F60-H119 AromaticContact CZ-CE1 3.86Å
61N97.8Very high96.7Very high58 Ų5842.1 Ų42.131%0.3124%0.236SC..EExtended strand (participates in β ladder)trans-131.6151.4-179.7-54-43.7000109.9Q59 M68 A69Q59-N61 PolarHBondContact NE2-OD1 2.99Å; N61-M68 WeakPolarHBondContact O-CA 3.45Å; N61-A69 PolarHBondContact N-O 3.26Å; N61-A69 PolarHBondContact O-N 3.28Å
62I97.9Very high97Very high56 Ų5641.8 Ų41.829%0.28724%0.239SC..EExtended strand (participates in β ladder)trans-105120.3169.2-52.5-55.5000106.9K32 A36 S67 M68K32-I62 HydrophobicContact CB-CD1 3.69Å; A36-I62 HydrophobicContact CB-CG1 4.24Å; I62-S67 WeakPolarHBondContact CA-O 3.46Å; I62-M68 HydrophobicContact CD1-CB 4.12Å; I62-M68 HydrophobicContact CD1-CG 4.13Å
63E96.6Very high97.1Very high89 Ų8945.5 Ų45.542%0.41625%0.254SS..  trans-76.5166.7179.8-57.6-59.6151.100110.7D65 G66 S67 A69E63-D65 PolarHBondContact O-N 3.24Å; E63-D65 VanDerWaalsContact O-N 3.12Å; E63-G66 WeakPolarHBondContact O-CA 3.5Å; E63-G66 PolarHBondContact O-N 3.24Å; E63-S67 PolarHBondContact N-O 3.02Å; E63-A69 HydrophobicContact CG-CB 4.16Å; E63-A69 WeakPolarHBondContact OE1-CB 3.48Å
64D95.5Very high97.2Very high181 Ų18143.6 Ų43.697%0.96824%0.244SC*.THydrogen-bonded Turntrans-59.5-26.2-177.6-69.3-23.9000113.3G66D64-G66 VanDerWaalsContact C-N 3.29Å
65D94.4Very high97.1Very high130 Ų13044.6 Ų44.670%0.69525%0.246SC*.THydrogen-bonded Turntrans-84.81.3176.370.3-2.6000113.6E63 S67E63-D65 PolarHBondContact O-N 3.24Å; E63-D65 VanDerWaalsContact O-N 3.12Å; D65-S67 VanDerWaalsContact C-N 3.28Å; D65-S67 PolarHBondContact O-N 2.78Å; D65-S67 WeakPolarHBondContact OD1-CB 3.43Å; D65-S67 PolarHBondContact OD1-N 2.8Å; D65-S67 PolarHBondContact OD1-OG 3.06Å
66G94.5Very high96.9Very high33 Ų3344.5 Ų44.534%0.3425%0.246SC..SBendtrans82.3-1-178.500000114.7K32 E63 D64K32-G66 PolarHBondContact NZ-O 3.23Å; E63-G66 WeakPolarHBondContact O-CA 3.5Å; E63-G66 PolarHBondContact O-N 3.24Å; D64-G66 VanDerWaalsContact C-N 3.29Å
67S95.4Very high96.5Very high40 Ų4047 Ų4728%0.2826%0.259SS..  trans-70.1152.6173.271.10000111I62 E63 D65I62-S67 WeakPolarHBondContact CA-O 3.46Å; E63-S67 PolarHBondContact N-O 3.02Å; D65-S67 VanDerWaalsContact C-N 3.28Å; D65-S67 PolarHBondContact O-N 2.78Å; D65-S67 WeakPolarHBondContact OD1-CB 3.43Å; D65-S67 PolarHBondContact OD1-N 2.8Å; D65-S67 PolarHBondContact OD1-OG 3.06Å
68M97.9Very high95.8Very high3 Ų346.3 Ų46.32%0.01525%0.254CS..EExtended strand (participates in β ladder)trans-96.2139.5175-174.2170.468.200109K32 F60 N61 I62 F92 F101K32-M68 HydrophobicContact CB-SD 4.43Å; K32-M68 HydrophobicContact CD-CB 4.1Å; K32-M68 HydrophobicContact CD-SD 4.4Å; K32-M68 HydrophobicContact CG-SD 4.25Å; F60-M68 HydrophobicContact CD1-CG 4.38Å; F60-M68 HydrophobicContact CD1-SD 4.01Å; N61-M68 WeakPolarHBondContact O-CA 3.45Å; I62-M68 HydrophobicContact CD1-CB 4.12Å; I62-M68 HydrophobicContact CD1-CG 4.13Å; M68-F92 HydrophobicContact CB-CB 4.24Å; M68-F92 HydrophobicContact CB-CD2 4.03Å; M68-F92 HydrophobicContact CB-CG 4.45Å; M68-F92 HydrophobicContact CE-CB 3.89Å; M68-F92 HydrophobicContact CE-CD1 3.83Å; M68-F92 HydrophobicContact CE-CD2 3.71Å; M68-F92 HydrophobicContact CE-CE1 4.29Å; M68-F92 HydrophobicContact CE-CE2 4.18Å; M68-F92 HydrophobicContact CE-CG 3.52Å; M68-F92 HydrophobicContact CE-CZ 4.46Å; M68-F92 HydrophobicContact CG-CD2 3.77Å; M68-F92 HydrophobicContact CG-CE2 4.23Å; M68-F92 HydrophobicContact CG-CG 4.42Å; M68-F92 WeakPolarHBondContact O-CD2 3.32Å; M68-F92 PolarHBondContact O-N 3.44Å; M68-F92 VanDerWaalsContact O-N 3.14Å; M68-F101 HydrophobicContact CE-CD1 4.23Å; M68-F101 HydrophobicContact CE-CD2 3.94Å; M68-F101 HydrophobicContact CE-CE1 4.1Å; M68-F101 HydrophobicContact CE-CE2 3.79Å; M68-F101 HydrophobicContact CE-CG 4.15Å; M68-F101 HydrophobicContact CE-CZ 3.86Å
69A98.3Very high95Very high14 Ų1453.4 Ų53.412%0.11629%0.289CS..EExtended strand (participates in β ladder)trans-132.8163.2170.200000109.9F60 N61 E63 A90F60-A69 WeakPolarHBondContact CA-O 3.38Å; N61-A69 PolarHBondContact N-O 3.26Å; N61-A69 PolarHBondContact O-N 3.28Å; E63-A69 HydrophobicContact CG-CB 4.16Å; E63-A69 WeakPolarHBondContact OE1-CB 3.48Å; A69-A90 CarbonylContact C-O 3.51Å; A69-A90 WeakPolarHBondContact CA-O 3.29Å
70A98.4Very high94.2Very high9 Ų958.6 Ų58.67%0.07432%0.319CS..EExtended strand (participates in β ladder)trans-145.3155.4173.100000112.5Q59 F60 F89 A90 F92Q59-A70 CarbonylContact O-C 3.58Å; Q59-A70 WeakPolarHBondContact O-CA 3.19Å; Q59-A70 WeakPolarHBondContact O-CB 3.05Å; F60-A70 HydrophobicContact CD1-CB 3.82Å; F60-A70 HydrophobicContact CE1-CB 4.03Å; F60-A70 HydrophobicContact CG-CB 4.14Å; A70-F89 CarbonylContact O-C 3.59Å; A70-F89 WeakPolarHBondContact O-CA 3.37Å; A70-A90 HydrophobicContact CB-CB 4.48Å; A70-A90 PolarHBondContact N-O 3.38Å; A70-A90 PolarHBondContact O-N 3.25Å; A70-F92 HydrophobicContact CB-CE2 3.64Å; A70-F92 HydrophobicContact CB-CZ 3.96Å
71T98.1Very high93.5Very high40 Ų4064.9 Ų64.925%0.24535%0.353CS..EExtended strand (participates in β ladder)trans-115.7150.5160.260.90000109.2A58 Q59 M88 F89A58-T71 CarbonylContact C-O 3.53Å; A58-T71 WeakPolarHBondContact CA-O 3.46Å; Q59-T71 PolarHBondContact N-O 3.29Å; Q59-T71 PolarHBondContact O-N 3.3Å; T71-M88 CarbonylContact C-O 3.59Å; T71-M88 VanDerWaalsContact CA-O 3.24Å; T71-M88 WeakPolarHBondContact CA-O 3.28Å; T71-F89 HydrophobicContact CG2-CD1 3.68Å; T71-F89 HydrophobicContact CG2-CE1 3.9Å
72A97.2Very high93Very high23 Ų2364.6 Ų64.619%0.1935%0.348CS..EExtended strand (participates in β ladder)trans-136.1138.5172.800000110.8V57 M88V57-A72 CarbonylContact O-C 3.5Å; V57-A72 VanDerWaalsContact O-CA 3.25Å; V57-A72 WeakPolarHBondContact O-CA 3.36Å; A72-M88 HydrophobicContact CB-CB 4.32Å; A72-M88 PolarHBondContact N-O 3.14Å; A72-M88 PolarHBondContact O-N 3.48Å
73K96.4Very high92.6Very high103 Ų10366 Ų6645%0.44835%0.353SS..EExtended strand (participates in β ladder)trans-116147.4170.7-67.4-178.5-1781790109.4V56 V57 A86V56-K73 CarbonylContact C-O 3.51Å; V56-K73 WeakPolarHBondContact CA-O 3.26Å; V57-K73 PolarHBondContact N-O 3.26Å; V57-K73 PolarHBondContact O-N 3.5Å; K73-A86 VanDerWaalsContact CA-O 3.3Å; K73-A86 WeakPolarHBondContact CA-O 3.45Å
74G96.3Very high92.4Very high0 Ų062.5 Ų62.50%034%0.337CS..EExtended strand (participates in β ladder)trans-177.8154173.800000112.2D54 A86 C189D54-G74 WeakPolarHBondContact O-CA 3.49Å; G74-A86 PolarHBondContact N-O 3.46Å; G74-A86 PolarHBondContact O-N 2.88Å; G74-C189 VanDerWaalsContact C-SG 3.57Å
75R95.4Very high92.3Very high39 Ų3955.2 Ų55.215%0.14730%0.3CS..EExtended strand (participates in β ladder)trans-70137.5175.7-170.3173.167.592.44109.8L53 D54 E83 M84 F188L53-R75 WeakPolarHBondContact CB-O 3.41Å; L53-R75 PolarHBondContact N-O 3.19Å; D54-R75 PolarHBondContact O-N 2.85Å; D54-R75 VanDerWaalsContact OD1-CB 3.28Å; D54-R75 WeakPolarHBondContact OD1-CB 3.1Å; D54-R75 IonicContact OD1-CZ 3.25Å; D54-R75 IonicContact OD1-NE 3.19Å; D54-R75 PolarHBondContact OD1-NE 2.89Å; D54-R75 IonicContact OD1-NH2 2.56Å; D54-R75 IonicContact OD2-CZ 3.92Å; D54-R75 IonicContact OD2-NE 3.19Å; D54-R75 PolarHBondContact OD2-NE 2.85Å; D54-R75 IonicContact OD2-NH2 3.35Å; D54-R75 PolarHBondContact OD2-NH2 3.12Å; R75-E83 IonicContact CZ-OE2 2.81Å; R75-E83 IonicContact NH1-OE1 3.24Å; R75-E83 PolarHBondContact NH1-OE1 2.61Å; R75-E83 VanDerWaalsContact NH1-OE1 3.07Å; R75-E83 IonicContact NH1-OE2 3.57Å; R75-E83 PolarHBondContact NH1-OE2 2.73Å; R75-M84 WeakPolarHBondContact CA-O 3.41Å; R75-F188 HydrophobicContact CB-CD1 3.92Å; R75-F188 HydrophobicContact CB-CE1 4.18Å; R75-F188 HydrophobicContact CG-CD1 3.71Å; R75-F188 HydrophobicContact CG-CE1 3.54Å; R75-F188 HydrophobicContact CG-CG 4.36Å; R75-F188 HydrophobicContact CG-CZ 4.05Å
76V92.9Very high92.2Very high6 Ų649.1 Ų49.14%0.03627%0.268CS..EExtended strand (participates in β ladder)trans-135.4150174.366.60000109.4L50 I78 E83 M84 A86L50-V76 HydrophobicContact CD1-CG2 3.55Å; L50-V76 HydrophobicContact CG-CG2 4.13Å; V76-I78 HydrophobicContact CG1-CG2 4.27Å; V76-I78 HydrophobicContact CG2-CG2 4.13Å; V76-E83 WeakPolarHBondContact O-CA 3.18Å; V76-M84 HydrophobicContact CG1-CG 3.75Å; V76-M84 PolarHBondContact N-O 3.49Å; V76-M84 PolarHBondContact O-N 2.96Å; V76-M84 VanDerWaalsContact O-N 3.09Å; V76-A86 HydrophobicContact CB-CB 4.45Å; V76-A86 HydrophobicContact CG1-CB 3.8Å
77I89.9Confident92.2Very high57 Ų5750.6 Ų50.629%0.29227%0.265SS..EExtended strand (participates in β ladder)trans-109.5114.5169.7-63168.1000106.9L50 L53 W82 E83L50-I77 WeakPolarHBondContact CD1-O 3.24Å; L53-I77 HydrophobicContact CD1-CB 4.03Å; L53-I77 HydrophobicContact CD1-CD1 3.47Å; L53-I77 VanDerWaalsContact CD1-CD1 3.47Å; L53-I77 HydrophobicContact CD1-CG1 3.42Å; L53-I77 VanDerWaalsContact CD1-CG1 3.42Å; I77-W82 WeakPolarHBondContact CA-O 3.1Å; I77-E83 HydrophobicContact CG1-CG 3.97Å
78I83.2Confident92.3Very high24 Ų2450 Ų5012%0.12326%0.258CS..EExtended strand (participates in β ladder)trans-102.5178.3174.752.3178.6000109.9L50 V76 N81 W82 M84 Y111L50-I78 HydrophobicContact CD1-CG2 4.28Å; L50-I78 HydrophobicContact CD2-CG2 3.91Å; V76-I78 HydrophobicContact CG1-CG2 4.27Å; V76-I78 HydrophobicContact CG2-CG2 4.13Å; I78-N81 PolarHBondContact O-N 3.09Å; I78-W82 HydrophobicContact CD1-CD2 3.92Å; I78-W82 HydrophobicContact CD1-CE3 3.16Å; I78-W82 HydrophobicContact CD1-CH2 4.04Å; I78-W82 HydrophobicContact CD1-CZ3 3.24Å; I78-W82 HydrophobicContact CG1-CB 4.14Å; I78-W82 HydrophobicContact CG1-CD2 4.09Å; I78-W82 HydrophobicContact CG1-CE3 3.66Å; I78-W82 HydrophobicContact CG1-CG 4.37Å; I78-W82 HydrophobicContact CG1-CZ3 4.25Å; I78-W82 WeakPolarHBondContact CG1-O 3.24Å; I78-W82 PolarHBondContact N-O 3.19Å; I78-W82 PolarHBondContact O-N 2.88Å; I78-M84 HydrophobicContact CD1-CG 4.36Å; I78-M84 HydrophobicContact CD1-SD 3.65Å; I78-Y111 HydrophobicContact CD1-CD2 4.14Å; I78-Y111 HydrophobicContact CD1-CE2 4.2Å
79L81.8Confident92.2Very high155 Ų15552.9 Ų52.981%0.81227%0.271SS*.G310 helixtrans-41.5141.4-172.6-64.8170.3000112.4
80N82Confident92.2Very high164 Ų16452.7 Ų52.788%0.87727%0.27SS*.G310 helixtrans64.631.7-177.3-54.3-24.2000115.2W82N80-W82 PolarHBondContact O-N 2.62Å
81N83.6Confident92.2Very high138 Ų13854.6 Ų54.674%0.73828%0.28SS*.G310 helixtrans57.928.4-179.8-67-10.9000113.5I78 E83I78-N81 PolarHBondContact O-N 3.09Å; N81-E83 PolarHBondContact O-N 3.16Å
82W86.3Confident92.2Very high53 Ų5353.3 Ų53.320%0.20127%0.271CS..EExtended strand (participates in β ladder)trans-77.3112.1175.7178.830.5000109.2I77 I78 N80 M84 Y111 P197I77-W82 WeakPolarHBondContact CA-O 3.1Å; I78-W82 HydrophobicContact CD1-CD2 3.92Å; I78-W82 HydrophobicContact CD1-CE3 3.16Å; I78-W82 HydrophobicContact CD1-CH2 4.04Å; I78-W82 HydrophobicContact CD1-CZ3 3.24Å; I78-W82 HydrophobicContact CG1-CB 4.14Å; I78-W82 HydrophobicContact CG1-CD2 4.09Å; I78-W82 HydrophobicContact CG1-CE3 3.66Å; I78-W82 HydrophobicContact CG1-CG 4.37Å; I78-W82 HydrophobicContact CG1-CZ3 4.25Å; I78-W82 WeakPolarHBondContact CG1-O 3.24Å; I78-W82 PolarHBondContact N-O 3.19Å; I78-W82 PolarHBondContact O-N 2.88Å; N80-W82 PolarHBondContact O-N 2.62Å; W82-M84 HydrophobicContact CH2-CE 4.48Å; W82-M84 HydrophobicContact CH2-SD 3.79Å; W82-M84 HydrophobicContact CZ2-CB 4.2Å; W82-M84 HydrophobicContact CZ2-SD 3.98Å; W82-M84 HydrophobicContact CZ3-SD 4.32Å; W82-Y111 HydrophobicContact CH2-CE2 4.1Å; W82-Y111 AromaticContact CH2-CZ 3.87Å; W82-Y111 HydrophobicContact CZ3-CE2 4.22Å; W82-P197 HydrophobicContact CE3-CB 4.34Å; W82-P197 HydrophobicContact CH2-CB 3.4Å; W82-P197 HydrophobicContact CH2-CG 3.46Å; W82-P197 VanDerWaalsContact CH2-CG 3.46Å; W82-P197 HydrophobicContact CZ2-CB 3.96Å; W82-P197 HydrophobicContact CZ2-CG 4.24Å; W82-P197 HydrophobicContact CZ3-CB 3.58Å; W82-P197 HydrophobicContact CZ3-CG 3.92Å
83E91.1Very high92.2Very high86 Ų8658 Ų5840%0.40229%0.289SS..EExtended strand (participates in β ladder)trans-89.8133.3175.6-43.7-150156.100110.9R75 V76 I77 N81 F188R75-E83 IonicContact CZ-OE2 2.81Å; R75-E83 IonicContact NH1-OE1 3.24Å; R75-E83 PolarHBondContact NH1-OE1 2.61Å; R75-E83 VanDerWaalsContact NH1-OE1 3.07Å; R75-E83 IonicContact NH1-OE2 3.57Å; R75-E83 PolarHBondContact NH1-OE2 2.73Å; V76-E83 WeakPolarHBondContact O-CA 3.18Å; I77-E83 HydrophobicContact CG1-CG 3.97Å; N81-E83 PolarHBondContact O-N 3.16Å; E83-F188 HydrophobicContact CB-CZ 4.25Å
84M91.1Very high92.1Very high14 Ų1459 Ų597%0.06930%0.295CS..EExtended strand (participates in β ladder)trans-148.7167.3174.666.8173.5-59.500111.1R75 V76 I78 W82 Y111 L112R75-M84 WeakPolarHBondContact CA-O 3.41Å; V76-M84 HydrophobicContact CG1-CG 3.75Å; V76-M84 PolarHBondContact N-O 3.49Å; V76-M84 PolarHBondContact O-N 2.96Å; V76-M84 VanDerWaalsContact O-N 3.09Å; I78-M84 HydrophobicContact CD1-CG 4.36Å; I78-M84 HydrophobicContact CD1-SD 3.65Å; W82-M84 HydrophobicContact CH2-CE 4.48Å; W82-M84 HydrophobicContact CH2-SD 3.79Å; W82-M84 HydrophobicContact CZ2-CB 4.2Å; W82-M84 HydrophobicContact CZ2-SD 3.98Å; W82-M84 HydrophobicContact CZ3-SD 4.32Å; M84-Y111 HydrophobicContact CE-CE2 3.98Å; M84-Y111 WeakPolarHBondContact CE-OH 3.39Å; M84-Y111 HydrophobicContact SD-CE2 3.63Å; M84-L112 HydrophobicContact SD-CD2 4.4Å
85C93.4Very high92Very high29 Ų2961.5 Ų61.520%0.19631%0.313CS..EExtended strand (participates in β ladder)trans-89.9110.1166.1-169.40000109.6C189C85-C189 HydrophobicContact CB-CB 3.94Å; C85-C189 WeakPolarHBondContact CB-SG 3.37Å; C85-C189 WeakPolarHBondContact SG-CB 3.15Å; C85-C189 CovalentContact SG-SG 2.04Å; C85-C189 PolarHBondContact SG-SG 3.17Å
86A93.4Very high92Very high2 Ų267.1 Ų67.12%0.01735%0.352CS..EExtended strand (participates in β ladder)trans-72.7138.1172.900000109.8L52 K73 G74 V76 M88 L112L52-A86 HydrophobicContact CD2-CB 3.88Å; K73-A86 VanDerWaalsContact CA-O 3.3Å; K73-A86 WeakPolarHBondContact CA-O 3.45Å; G74-A86 PolarHBondContact N-O 3.46Å; G74-A86 PolarHBondContact O-N 2.88Å; V76-A86 HydrophobicContact CB-CB 4.45Å; V76-A86 HydrophobicContact CG1-CB 3.8Å; A86-M88 HydrophobicContact CB-CG 4.5Å; A86-M88 HydrophobicContact CB-SD 4.27Å; A86-L112 HydrophobicContact CB-CD1 4.19Å; A86-L112 HydrophobicContact CB-CD2 4.01Å
87H94.8Very high92.2Very high63 Ų6368.9 Ų68.929%0.29236%0.361SS..EExtended strand (participates in β ladder)trans-115.3115.8169.9-169.5-162.3000108.2F89 G107 A108H87-F89 AromaticContact CE1-CZ 3.73Å; H87-F89 AromaticContact ND1-CZ 3.88Å; H87-G107 CarbonylContact O-C 3.54Å; H87-G107 WeakPolarHBondContact O-CA 3.39Å; H87-A108 HydrophobicContact CB-CB 4.12Å; H87-A108 PolarHBondContact O-N 3.13Å
88M95.6Very high92.6Very high28 Ų2869.3 Ų69.314%0.13837%0.367CS..EExtended strand (participates in β ladder)trans-115149.8-173.5-52.2-61.5-68.600109.9T71 A72 A86 Y105 W106 L112 Q113T71-M88 CarbonylContact C-O 3.59Å; T71-M88 VanDerWaalsContact CA-O 3.24Å; T71-M88 WeakPolarHBondContact CA-O 3.28Å; A72-M88 HydrophobicContact CB-CB 4.32Å; A72-M88 PolarHBondContact N-O 3.14Å; A72-M88 PolarHBondContact O-N 3.48Å; A86-M88 HydrophobicContact CB-CG 4.5Å; A86-M88 HydrophobicContact CB-SD 4.27Å; M88-Y105 HydrophobicContact CE-CD2 4.03Å; M88-W106 CarbonylContact C-O 3.54Å; M88-W106 WeakPolarHBondContact CA-O 3.4Å; M88-L112 HydrophobicContact SD-CB 4.28Å; M88-L112 HydrophobicContact SD-CD1 4.11Å; M88-Q113 WeakPolarHBondContact CE-O 3.21Å
89F97.5Very high93.3Very high64 Ų6468.1 Ų68.128%0.28136%0.362SS..EExtended strand (participates in β ladder)trans-124150.8176.3-58.1-89.5000109A70 T71 H87 Y105 W106 A108A70-F89 CarbonylContact O-C 3.59Å; A70-F89 WeakPolarHBondContact O-CA 3.37Å; T71-F89 HydrophobicContact CG2-CD1 3.68Å; T71-F89 HydrophobicContact CG2-CE1 3.9Å; H87-F89 AromaticContact CE1-CZ 3.73Å; H87-F89 AromaticContact ND1-CZ 3.88Å; F89-Y105 CarbonylContact O-C 3.56Å; F89-Y105 WeakPolarHBondContact O-CA 3.35Å; F89-Y105 WeakPolarHBondContact O-CB 3.49Å; F89-W106 HydrophobicContact CB-CD2 4Å; F89-W106 VanDerWaalsContact CB-CE2 3.49Å; F89-W106 HydrophobicContact CB-CE3 4.5Å; F89-W106 HydrophobicContact CB-CH2 4.12Å; F89-W106 HydrophobicContact CB-CZ2 3.57Å; F89-W106 AromaticContact CD2-NE1 3.78Å; F89-W106 HydrophobicContact CG-CZ2 4.34Å; F89-W106 AromaticContact CG-NE1 3.97Å; F89-W106 PolarHBondContact N-O 2.03Å; F89-W106 PolarHBondContact O-N 2.99Å; F89-A108 HydrophobicContact CE2-CB 3.76Å
90A98.1Very high94.1Very high10 Ų1062.7 Ų62.78%0.08333%0.331CS..EExtended strand (participates in β ladder)trans-147.2147.4176.700000112.4A69 A70 F92 M103 R104A69-A90 CarbonylContact C-O 3.51Å; A69-A90 WeakPolarHBondContact CA-O 3.29Å; A70-A90 HydrophobicContact CB-CB 4.48Å; A70-A90 PolarHBondContact N-O 3.38Å; A70-A90 PolarHBondContact O-N 3.25Å; A90-F92 HydrophobicContact CB-CE2 4.2Å; A90-F92 HydrophobicContact CB-CZ 4.11Å; A90-M103 HydrophobicContact CB-CG 3.8Å; A90-M103 HydrophobicContact CB-SD 4.02Å; A90-R104 CarbonylContact C-O 3.58Å; A90-R104 WeakPolarHBondContact CA-O 3.35Å
91T98.3Very high94.9Very high48 Ų4855.1 Ų55.129%0.29429%0.29SS..EExtended strand (participates in β ladder)trans-122.4145167.952.20000109.3R104 W106T91-R104 PolarHBondContact N-O 3.07Å; T91-R104 PolarHBondContact O-N 3.44Å; T91-R104 PolarHBondContact OG1-NE 2.76Å; T91-W106 HydrophobicContact CG2-CH2 3.93Å; T91-W106 HydrophobicContact CG2-CZ3 4.22Å
92F98.3Very high95.6Very high14 Ų1453.7 Ų53.76%0.06128%0.278CS..EExtended strand (participates in β ladder)trans-115.8120.1-175.2-59.3-89.2000111.3F60 M68 A70 A90 F101 K102 M103 H119F60-F92 HydrophobicContact CD1-CE2 4.13Å; F60-F92 HydrophobicContact CD1-CZ 4.18Å; F60-F92 HydrophobicContact CE1-CE1 4.35Å; F60-F92 HydrophobicContact CE1-CE2 4.03Å; F60-F92 AromaticContact CE1-CZ 3.6Å; F60-F92 HydrophobicContact CE1-CZ 3.6Å; M68-F92 HydrophobicContact CB-CB 4.24Å; M68-F92 HydrophobicContact CB-CD2 4.03Å; M68-F92 HydrophobicContact CB-CG 4.45Å; M68-F92 HydrophobicContact CE-CB 3.89Å; M68-F92 HydrophobicContact CE-CD1 3.83Å; M68-F92 HydrophobicContact CE-CD2 3.71Å; M68-F92 HydrophobicContact CE-CE1 4.29Å; M68-F92 HydrophobicContact CE-CE2 4.18Å; M68-F92 HydrophobicContact CE-CG 3.52Å; M68-F92 HydrophobicContact CE-CZ 4.46Å; M68-F92 HydrophobicContact CG-CD2 3.77Å; M68-F92 HydrophobicContact CG-CE2 4.23Å; M68-F92 HydrophobicContact CG-CG 4.42Å; M68-F92 WeakPolarHBondContact O-CD2 3.32Å; M68-F92 PolarHBondContact O-N 3.44Å; M68-F92 VanDerWaalsContact O-N 3.14Å; A70-F92 HydrophobicContact CB-CE2 3.64Å; A70-F92 HydrophobicContact CB-CZ 3.96Å; A90-F92 HydrophobicContact CB-CE2 4.2Å; A90-F92 HydrophobicContact CB-CZ 4.11Å; F92-F101 HydrophobicContact CB-CB 4.11Å; F92-F101 HydrophobicContact CB-CD1 4.04Å; F92-F101 HydrophobicContact CB-CG 4.21Å; F92-F101 HydrophobicContact CD1-CB 3.97Å; F92-F101 HydrophobicContact CD1-CG 4.37Å; F92-K102 WeakPolarHBondContact CA-O 3.37Å; F92-M103 HydrophobicContact CD1-CB 3.88Å; F92-M103 HydrophobicContact CD1-CG 4.01Å; F92-M103 HydrophobicContact CE1-CB 3.77Å; F92-M103 HydrophobicContact CE1-CG 3.53Å; F92-M103 HydrophobicContact CE1-SD 3.68Å; F92-M103 HydrophobicContact CZ-CG 4.06Å; F92-M103 HydrophobicContact CZ-SD 3.98Å; F92-H119 HydrophobicContact CD1-CB 4.19Å; F92-H119 HydrophobicContact CE1-CB 4Å; F92-H119 AromaticContact CE1-CD2 3.78Å; F92-H119 AromaticContact CE1-CE1 3.88Å; F92-H119 AromaticContact CE1-CG 3.53Å; F92-H119 AromaticContact CE1-ND1 3.6Å
93E97.6Very high96.1Very high121 Ų12152.2 Ų52.257%0.56527%0.273SS*.EExtended strand (participates in β ladder)trans-86131.3170-171.4-172157.700109.3F101 K102E93-F101 WeakPolarHBondContact O-CA 3.02Å; E93-K102 HydrophobicContact CB-CB 4.21Å; E93-K102 PolarHBondContact N-O 3.09Å; E93-K102 PolarHBondContact O-N 2.85Å
94E94.3Very high96.5Very high123 Ų12354.8 Ų54.858%0.57528%0.28SS*.EExtended strand (participates in β ladder)trans-69.8151179.8-62.9-172.5-179.900112.2K32K32-E94 IonicContact NZ-OE1 2.57Å; K32-E94 PolarHBondContact NZ-OE1 3.36Å
95S94.3Very high96.7Very high54 Ų5455.5 Ų55.538%0.37828%0.281SS..  trans-120.6-179.7170.483.40000110.8N97 K100S95-N97 PolarHBondContact O-N 3.16Å; S95-N97 PolarHBondContact OG-N 3.38Å; S95-N97 PolarHBondContact OG-O 3.02Å; S95-K100 VanDerWaalsContact CB-O 3.28Å; S95-K100 WeakPolarHBondContact CB-O 3.46Å; S95-K100 PolarHBondContact OG-O 2.8Å
96T95.1Very high96.8Very high156 Ų15658.6 Ų58.696%0.95729%0.289SS*.SBendtrans-64-22.4174520000113.2
97N97.2Very high96.8Very high44 Ų4459 Ų5924%0.23529%0.294CS..SBendtrans-101.7123.1173.3-174.3-56.7000109.2V26 S95 A99 K100V26-N97 WeakPolarHBondContact CG2-ND2 3.39Å; V26-N97 WeakPolarHBondContact CG2-OD1 3.23Å; S95-N97 PolarHBondContact O-N 3.16Å; S95-N97 PolarHBondContact OG-N 3.38Å; S95-N97 PolarHBondContact OG-O 3.02Å; N97-A99 PolarHBondContact O-N 3.22Å; N97-A99 VanDerWaalsContact O-N 3.08Å; N97-A99 PolarHBondContact OD1-N 2.77Å; N97-K100 HydrophobicContact CB-CB 4.23Å; N97-K100 HydrophobicContact CB-CD 4.18Å; N97-K100 HydrophobicContact CB-CG 4.09Å; N97-K100 PolarHBondContact O-N 3.43Å
98P97.1Very high96.5Very high65 Ų6559.2 Ų59.242%0.42231%0.306SS..THydrogen-bonded Turntrans-63.8-19.9-173.726.1-35.3000113.7F30 F101F30-P98 HydrophobicContact CB-CB 4.42Å; F30-P98 WeakPolarHBondContact CD1-O 3.33Å; P98-F101 WeakPolarHBondContact O-CE2 3.46Å; P98-F101 WeakPolarHBondContact O-CZ 3.38Å
99A98.4Very high96.1Very high0 Ų059 Ų590%031%0.309CS..THydrogen-bonded Turntrans-94.7-0.6178.500000114.1V26 K27 F30 N97 W120 V121V26-A99 HydrophobicContact CB-CB 3.87Å; V26-A99 HydrophobicContact CG2-CB 3.88Å; K27-A99 HydrophobicContact CB-CB 4.12Å; K27-A99 VanDerWaalsContact O-CB 3.28Å; K27-A99 WeakPolarHBondContact O-CB 2.97Å; F30-A99 HydrophobicContact CB-CB 3.75Å; F30-A99 HydrophobicContact CG-CB 4.24Å; N97-A99 PolarHBondContact O-N 3.22Å; N97-A99 VanDerWaalsContact O-N 3.08Å; N97-A99 PolarHBondContact OD1-N 2.77Å; A99-W120 WeakPolarHBondContact O-CA 3.39Å; A99-V121 HydrophobicContact CB-CB 4.41Å; A99-V121 PolarHBondContact O-N 2.8Å
100K98.4Very high95.3Very high40 Ų4062 Ų6217%0.17434%0.338CS..EExtended strand (participates in β ladder)trans-115.1124.4179-60.7-173.2177.8-167.50109.7V26 S95 N97 W120V26-K100 HydrophobicContact CG1-CD 4.5Å; V26-K100 HydrophobicContact CG1-CG 4.13Å; V26-K100 HydrophobicContact CG2-CG 4.28Å; S95-K100 VanDerWaalsContact CB-O 3.28Å; S95-K100 WeakPolarHBondContact CB-O 3.46Å; S95-K100 PolarHBondContact OG-O 2.8Å; N97-K100 HydrophobicContact CB-CB 4.23Å; N97-K100 HydrophobicContact CB-CD 4.18Å; N97-K100 HydrophobicContact CB-CG 4.09Å; N97-K100 PolarHBondContact O-N 3.43Å; K100-W120 HydrophobicContact CB-CG 4.34Å; K100-W120 HydrophobicContact CD-CD2 3.9Å; K100-W120 HydrophobicContact CD-CE3 4.33Å; K100-W120 HydrophobicContact CD-CG 4.35Å; K100-W120 HydrophobicContact CD-CH2 4.3Å; K100-W120 HydrophobicContact CD-CZ2 3.84Å; K100-W120 HydrophobicContact CG-CD2 3.92Å; K100-W120 HydrophobicContact CG-CG 3.84Å
101F98.4Very high94.4Very high5 Ų566.4 Ų66.42%0.02235%0.353CS..EExtended strand (participates in β ladder)trans-126.9153.8179.8-56.6-84.8000110.8F30 K32 M68 F92 E93 P98 H119F30-F101 AromaticContact CD1-CE2 3.99Å; F30-F101 HydrophobicContact CD1-CE2 3.99Å; F30-F101 AromaticContact CD1-CZ 3.93Å; F30-F101 HydrophobicContact CD1-CZ 3.93Å; F30-F101 AromaticContact CE1-CE2 3.64Å; F30-F101 HydrophobicContact CE1-CE2 3.64Å; F30-F101 AromaticContact CE1-CZ 3.71Å; F30-F101 HydrophobicContact CE1-CZ 3.71Å; K32-F101 HydrophobicContact CD-CE1 3.85Å; K32-F101 HydrophobicContact CD-CZ 3.89Å; K32-F101 HydrophobicContact CG-CE1 4.37Å; K32-F101 HydrophobicContact CG-CZ 3.88Å; M68-F101 HydrophobicContact CE-CD1 4.23Å; M68-F101 HydrophobicContact CE-CD2 3.94Å; M68-F101 HydrophobicContact CE-CE1 4.1Å; M68-F101 HydrophobicContact CE-CE2 3.79Å; M68-F101 HydrophobicContact CE-CG 4.15Å; M68-F101 HydrophobicContact CE-CZ 3.86Å; F92-F101 HydrophobicContact CB-CB 4.11Å; F92-F101 HydrophobicContact CB-CD1 4.04Å; F92-F101 HydrophobicContact CB-CG 4.21Å; F92-F101 HydrophobicContact CD1-CB 3.97Å; F92-F101 HydrophobicContact CD1-CG 4.37Å; E93-F101 WeakPolarHBondContact O-CA 3.02Å; P98-F101 WeakPolarHBondContact O-CE2 3.46Å; P98-F101 WeakPolarHBondContact O-CZ 3.38Å; F101-H119 HydrophobicContact CB-CB 4.27Å; F101-H119 PolarHBondContact N-O 3.04Å; F101-H119 PolarHBondContact O-N 3.27Å
102K98.1Very high93.8Very high108 Ų10865 Ų6547%0.4734%0.344SS..EExtended strand (participates in β ladder)trans-92.7118.4158.9-61.3176.4-178.3169.70108.3F92 E93F92-K102 WeakPolarHBondContact CA-O 3.37Å; E93-K102 HydrophobicContact CB-CB 4.21Å; E93-K102 PolarHBondContact N-O 3.09Å; E93-K102 PolarHBondContact O-N 2.85Å
103M98.2Very high93.1Very high23 Ų2367.7 Ų67.711%0.11336%0.357CS..EExtended strand (participates in β ladder)trans-98.2116.9-179.8-179-177.170.500109.5A90 F92 Y105 N116 D117 H119A90-M103 HydrophobicContact CB-CG 3.8Å; A90-M103 HydrophobicContact CB-SD 4.02Å; F92-M103 HydrophobicContact CD1-CB 3.88Å; F92-M103 HydrophobicContact CD1-CG 4.01Å; F92-M103 HydrophobicContact CE1-CB 3.77Å; F92-M103 HydrophobicContact CE1-CG 3.53Å; F92-M103 HydrophobicContact CE1-SD 3.68Å; F92-M103 HydrophobicContact CZ-CG 4.06Å; F92-M103 HydrophobicContact CZ-SD 3.98Å; M103-Y105 HydrophobicContact CE-CD1 3.81Å; M103-Y105 HydrophobicContact CE-CE1 4.47Å; M103-Y105 HydrophobicContact CE-CG 4.37Å; M103-N116 CarbonylContact O-C 3.39Å; M103-N116 VanDerWaalsContact O-CA 3.25Å; M103-N116 WeakPolarHBondContact O-CA 3.16Å; M103-D117 HydrophobicContact CE-CB 4.11Å; M103-D117 PolarHBondContact N-O 2.82Å; M103-D117 PolarHBondContact O-N 3.27Å; M103-H119 HydrophobicContact CB-CB 3.79Å
104R98.1Very high92.9Very high140 Ų14067 Ų6753%0.52836%0.361SS..EExtended strand (participates in β ladder)trans-93.5124.8165.5-178.2178.564.9168-0.6108.6A90 T91 G115 N116A90-R104 CarbonylContact C-O 3.58Å; A90-R104 WeakPolarHBondContact CA-O 3.35Å; T91-R104 PolarHBondContact N-O 3.07Å; T91-R104 PolarHBondContact O-N 3.44Å; T91-R104 PolarHBondContact OG1-NE 2.76Å; R104-G115 WeakPolarHBondContact CA-O 3.42Å; R104-N116 WeakPolarHBondContact CB-OD1 3.36Å; R104-N116 WeakPolarHBondContact CG-OD1 3.41Å
105Y96.8Very high92.9Very high28 Ų2862 Ų6211%0.1134%0.342CS..EExtended strand (participates in β ladder)trans-128.7152.6-176.966.9-88.5000112.7M88 F89 M103 Q113 T114 G115 D117M88-Y105 HydrophobicContact CE-CD2 4.03Å; F89-Y105 CarbonylContact O-C 3.56Å; F89-Y105 WeakPolarHBondContact O-CA 3.35Å; F89-Y105 WeakPolarHBondContact O-CB 3.49Å; M103-Y105 HydrophobicContact CE-CD1 3.81Å; M103-Y105 HydrophobicContact CE-CE1 4.47Å; M103-Y105 HydrophobicContact CE-CG 4.37Å; Y105-Q113 HydrophobicContact CE2-CB 4.16Å; Y105-T114 CarbonylContact O-C 3.59Å; Y105-T114 VanDerWaalsContact O-CA 3.26Å; Y105-T114 WeakPolarHBondContact O-CA 3.49Å; Y105-T114 PolarHBondContact O-OG1 3.3Å; Y105-G115 WeakPolarHBondContact CD1-O 3.21Å; Y105-G115 VanDerWaalsContact CE1-C 3.43Å; Y105-G115 PolarHBondContact N-O 3.04Å; Y105-G115 PolarHBondContact O-N 3.34Å; Y105-D117 HydrophobicContact CE1-CB 4.22Å
106W96.1Very high93Very high94 Ų9465 Ų6536%0.35635%0.354SS..EExtended strand (participates in β ladder)trans-154.1154.7175.164.697.7000110.9M88 F89 T91 Q113M88-W106 CarbonylContact C-O 3.54Å; M88-W106 WeakPolarHBondContact CA-O 3.4Å; F89-W106 HydrophobicContact CB-CD2 4Å; F89-W106 VanDerWaalsContact CB-CE2 3.49Å; F89-W106 HydrophobicContact CB-CE3 4.5Å; F89-W106 HydrophobicContact CB-CH2 4.12Å; F89-W106 HydrophobicContact CB-CZ2 3.57Å; F89-W106 AromaticContact CD2-NE1 3.78Å; F89-W106 HydrophobicContact CG-CZ2 4.34Å; F89-W106 AromaticContact CG-NE1 3.97Å; F89-W106 PolarHBondContact N-O 2.03Å; F89-W106 PolarHBondContact O-N 2.99Å; T91-W106 HydrophobicContact CG2-CH2 3.93Å; T91-W106 HydrophobicContact CG2-CZ3 4.22Å; W106-Q113 WeakPolarHBondContact CA-O 3.31Å
107G92.9Very high93.1Very high11 Ų1158.3 Ų58.311%0.11331%0.313CS..EExtended strand (participates in β ladder)trans-88.9159.3173.500000113.7H87 A109 Q113H87-G107 CarbonylContact O-C 3.54Å; H87-G107 WeakPolarHBondContact O-CA 3.39Å; G107-A109 PolarHBondContact O-N 2.85Å; G107-Q113 PolarHBondContact N-O 3.09Å
108A88.9Confident93.1Very high67 Ų6759.5 Ų59.555%0.55432%0.317SS*.SBendtrans-61.5-29.117600000113.3H87 F89H87-A108 HydrophobicContact CB-CB 4.12Å; H87-A108 PolarHBondContact O-N 3.13Å; F89-A108 HydrophobicContact CE2-CB 3.76Å
109A85.4Confident93.2Very high25 Ų2556.8 Ų56.821%0.20730%0.298CS..SBendtrans-110.7146.717800000110.6G107 Y111 L112G107-A109 PolarHBondContact O-N 2.85Å; A109-Y111 HydrophobicContact CB-CD1 4.01Å; A109-Y111 HydrophobicContact CB-CD2 4.26Å; A109-Y111 HydrophobicContact CB-CE1 3.47Å; A109-Y111 VanDerWaalsContact CB-CE1 3.47Å; A109-Y111 HydrophobicContact CB-CE2 3.72Å; A109-Y111 HydrophobicContact CB-CG 4.38Å; A109-Y111 PolarHBondContact O-N 2.83Å; A109-Y111 VanDerWaalsContact O-N 3.17Å; A109-L112 HydrophobicContact CB-CD1 4.34Å; A109-L112 HydrophobicContact CB-CG 4.38Å; A109-L112 WeakPolarHBondContact O-CB 3.39Å; A109-L112 PolarHBondContact O-N 3.35Å
110S81.8Confident93.2Very high126 Ų12658 Ų5888%0.88130%0.303SS*.THydrogen-bonded Turntrans-64-21.9-173.6550000114.9L112S110-L112 VanDerWaalsContact C-N 3.33Å
111Y80.1Confident93.2Very high102 Ų10256.1 Ų56.140%0.430%0.295SS..THydrogen-bonded Turntrans-83.7-7.3176.553.4-104.5000113.4I78 W82 M84 A109 P197I78-Y111 HydrophobicContact CD1-CD2 4.14Å; I78-Y111 HydrophobicContact CD1-CE2 4.2Å; W82-Y111 HydrophobicContact CH2-CE2 4.1Å; W82-Y111 AromaticContact CH2-CZ 3.87Å; W82-Y111 HydrophobicContact CZ3-CE2 4.22Å; M84-Y111 HydrophobicContact CE-CE2 3.98Å; M84-Y111 WeakPolarHBondContact CE-OH 3.39Å; M84-Y111 HydrophobicContact SD-CE2 3.63Å; A109-Y111 HydrophobicContact CB-CD1 4.01Å; A109-Y111 HydrophobicContact CB-CD2 4.26Å; A109-Y111 HydrophobicContact CB-CE1 3.47Å; A109-Y111 VanDerWaalsContact CB-CE1 3.47Å; A109-Y111 HydrophobicContact CB-CE2 3.72Å; A109-Y111 HydrophobicContact CB-CG 4.38Å; A109-Y111 PolarHBondContact O-N 2.83Å; A109-Y111 VanDerWaalsContact O-N 3.17Å; Y111-P197 HydrophobicContact CE1-CG 3.97Å
112L84.2Confident93.2Very high20 Ų2056 Ų5611%0.10530%0.295CS..SBendtrans-82.9155.7171.9-64.9176.3000110.2M84 A86 M88 A109 S110M84-L112 HydrophobicContact SD-CD2 4.4Å; A86-L112 HydrophobicContact CB-CD1 4.19Å; A86-L112 HydrophobicContact CB-CD2 4.01Å; M88-L112 HydrophobicContact SD-CB 4.28Å; M88-L112 HydrophobicContact SD-CD1 4.11Å; A109-L112 HydrophobicContact CB-CD1 4.34Å; A109-L112 HydrophobicContact CB-CG 4.38Å; A109-L112 WeakPolarHBondContact O-CB 3.39Å; A109-L112 PolarHBondContact O-N 3.35Å; S110-L112 VanDerWaalsContact C-N 3.33Å
113Q83.9Confident93.3Very high69 Ų6952.1 Ų52.132%0.32228%0.279SS..  trans-64.3145.9-176.4-69.1179.4-1.600112.5L50 M88 Y105 W106 G107L50-Q113 HydrophobicContact CD2-CG 4.5Å; L50-Q113 PolarHBondContact O-NE2 3.47Å; L50-Q113 VanDerWaalsContact O-NE2 3.09Å; M88-Q113 WeakPolarHBondContact CE-O 3.21Å; Y105-Q113 HydrophobicContact CE2-CB 4.16Å; W106-Q113 WeakPolarHBondContact CA-O 3.31Å; G107-Q113 PolarHBondContact N-O 3.09Å
114T92.8Very high93.3Very high107 Ų10751 Ų5166%0.65627%0.273SS*.EExtended strand (participates in β ladder)trans-125.4145.4164.1-178.50000108.4Y105Y105-T114 CarbonylContact O-C 3.59Å; Y105-T114 VanDerWaalsContact O-CA 3.26Å; Y105-T114 WeakPolarHBondContact O-CA 3.49Å; Y105-T114 PolarHBondContact O-OG1 3.3Å
115G94.1Very high93.3Very high18 Ų1846.1 Ų46.119%0.18626%0.257CS..EExtended strand (participates in β ladder)trans-178.2-176.8-176.500000113.5R104 Y105R104-G115 WeakPolarHBondContact CA-O 3.42Å; Y105-G115 WeakPolarHBondContact CD1-O 3.21Å; Y105-G115 VanDerWaalsContact CE1-C 3.43Å; Y105-G115 PolarHBondContact N-O 3.04Å; Y105-G115 PolarHBondContact O-N 3.34Å
116N96.5Very high93.4Very high117 Ų11745.3 Ų45.363%0.62626%0.255SS*.EExtended strand (participates in β ladder)trans-129.4129.3172.9-56.9-80.3000108M103 R104M103-N116 CarbonylContact O-C 3.39Å; M103-N116 VanDerWaalsContact O-CA 3.25Å; M103-N116 WeakPolarHBondContact O-CA 3.16Å; R104-N116 WeakPolarHBondContact CB-OD1 3.36Å; R104-N116 WeakPolarHBondContact CG-OD1 3.41Å
117D97.3Very high93.5Very high16 Ų1645.3 Ų45.39%0.08626%0.261CS..EExtended strand (participates in β ladder)trans-129.9154.7176-77.4-20.2000109M103 Y105 R136 Y148M103-D117 HydrophobicContact CE-CB 4.11Å; M103-D117 PolarHBondContact N-O 2.82Å; M103-D117 PolarHBondContact O-N 3.27Å; Y105-D117 HydrophobicContact CE1-CB 4.22Å; D117-R136 IonicContact OD1-NE 3.45Å; D117-R136 PolarHBondContact OD1-NE 2.89Å; D117-R136 IonicContact OD1-NH2 3.77Å; D117-R136 IonicContact OD2-CZ 2.8Å; D117-R136 IonicContact OD2-NE 3.54Å; D117-R136 PolarHBondContact OD2-NE 3.14Å; D117-R136 IonicContact OD2-NH2 3.39Å; D117-R136 PolarHBondContact OD2-NH2 3.39Å; D117-Y148 HydrophobicContact CB-CE1 4.37Å; D117-Y148 WeakPolarHBondContact CB-OH 3.48Å; D117-Y148 WeakPolarHBondContact OD2-CE1 3.22Å; D117-Y148 PolarHBondContact OD2-OH 2.9Å
118E97.8Very high93.8Very high69 Ų6946 Ų4632%0.32226%0.262SS..EExtended strand (participates in β ladder)trans-66.6141162.5-68-65.513900109.4W120 S134E118-W120 PolarHBondContact OE2-NE1 2.83Å; E118-S134 WeakPolarHBondContact O-CB 3.19Å; E118-S134 PolarHBondContact O-OG 2.94Å
119H98.5Very high94.3Very high8 Ų843.3 Ų43.34%0.03724%0.238CC..EExtended strand (participates in β ladder)trans-129.499.3176.4-175.8100.2000109.5F60 F92 F101 M103 H132F60-H119 AromaticContact CE1-CE1 3.95Å; F60-H119 AromaticContact CE1-NE2 3.87Å; F60-H119 AromaticContact CZ-CE1 3.86Å; F92-H119 HydrophobicContact CD1-CB 4.19Å; F92-H119 HydrophobicContact CE1-CB 4Å; F92-H119 AromaticContact CE1-CD2 3.78Å; F92-H119 AromaticContact CE1-CE1 3.88Å; F92-H119 AromaticContact CE1-CG 3.53Å; F92-H119 AromaticContact CE1-ND1 3.6Å; F101-H119 HydrophobicContact CB-CB 4.27Å; F101-H119 PolarHBondContact N-O 3.04Å; F101-H119 PolarHBondContact O-N 3.27Å; M103-H119 HydrophobicContact CB-CB 3.79Å; H119-H132 AromaticContact CD2-CD2 3.91Å; H119-H132 AromaticContact CE1-CD2 3.24Å; H119-H132 PolarHBondContact CE1-CD2 2.95Å; H119-H132 AromaticContact CE1-NE2 3.6Å; H119-H132 AromaticContact CG-CD2 3.72Å; H119-H132 AromaticContact CG-NE2 3.62Å; H119-H132 AromaticContact ND1-CD2 3.29Å; H119-H132 PolarHBondContact ND1-CD2 2.9Å; H119-H132 VanDerWaalsContact ND1-CD2 3.29Å; H119-H132 AromaticContact ND1-NE2 3.14Å; H119-H132 PolarHBondContact ND1-NE2 3.24Å; H119-H132 VanDerWaalsContact ND1-NE2 3.14Å; H119-H132 AromaticContact NE2-CD2 3.62Å
120W98.8Very high94.9Very high25 Ų2542.1 Ų42.110%0.09523%0.228CC..EExtended strand (participates in β ladder)trans-109128.4-176.5-62.98.6000110.1V21 F24 V26 A99 K100 E118 I122 H132 Y133V21-W120 HydrophobicContact CG1-CH2 3.65Å; V21-W120 HydrophobicContact CG1-CZ3 3.89Å; V21-W120 WeakPolarHBondContact O-CZ3 3.33Å; F24-W120 HydrophobicContact CB-CZ3 4.45Å; V26-W120 HydrophobicContact CG1-CB 4.24Å; V26-W120 HydrophobicContact CG1-CD2 4.38Å; V26-W120 HydrophobicContact CG1-CE3 3.93Å; A99-W120 WeakPolarHBondContact O-CA 3.39Å; K100-W120 HydrophobicContact CB-CG 4.34Å; K100-W120 HydrophobicContact CD-CD2 3.9Å; K100-W120 HydrophobicContact CD-CE3 4.33Å; K100-W120 HydrophobicContact CD-CG 4.35Å; K100-W120 HydrophobicContact CD-CH2 4.3Å; K100-W120 HydrophobicContact CD-CZ2 3.84Å; K100-W120 HydrophobicContact CG-CD2 3.92Å; K100-W120 HydrophobicContact CG-CG 3.84Å; E118-W120 PolarHBondContact OE2-NE1 2.83Å; W120-I122 HydrophobicContact CB-CD1 4.18Å; W120-I122 HydrophobicContact CE3-CD1 4.5Å; W120-I122 PolarHBondContact O-N 3.37Å; W120-H132 CarbonylContact O-C 3.59Å; W120-H132 WeakPolarHBondContact O-CA 3.2Å; W120-Y133 WeakPolarHBondContact CB-O 3.32Å; W120-Y133 HydrophobicContact CE3-CD1 4.22Å; W120-Y133 PolarHBondContact N-O 2.63Å; W120-Y133 PolarHBondContact O-N 3.19Å
121V98.8Very high95.7Very high0 Ų036.1 Ų36.10%019%0.186CC..EExtended strand (participates in β ladder)trans-87.8102.2169-175.70000107.7V26 K27 F30 Y35 A99 T124V26-V121 WeakPolarHBondContact CB-O 3.31Å; K27-V121 HydrophobicContact CB-CG1 4.16Å; K27-V121 PolarHBondContact N-O 2.68Å; F30-V121 HydrophobicContact CD2-CB 4.17Å; F30-V121 HydrophobicContact CD2-CG1 3.97Å; F30-V121 HydrophobicContact CD2-CG2 4.36Å; F30-V121 HydrophobicContact CE1-CG2 4.3Å; F30-V121 HydrophobicContact CE2-CB 4.03Å; F30-V121 HydrophobicContact CE2-CG1 3.76Å; F30-V121 HydrophobicContact CE2-CG2 3.81Å; F30-V121 HydrophobicContact CZ-CB 4.43Å; F30-V121 HydrophobicContact CZ-CG2 3.75Å; Y35-V121 HydrophobicContact CE2-CG1 4.41Å; A99-V121 HydrophobicContact CB-CB 4.41Å; A99-V121 PolarHBondContact O-N 2.8Å; V121-T124 HydrophobicContact CG1-CG2 3.88Å
122I98.8Very high96.6Very high4 Ų431.4 Ų31.42%0.02117%0.168CC..EExtended strand (participates in β ladder)trans-70.6-47.5-177.7-60.1-54.2000110.5V26 K27 W120 V131 Y133 K170 L174V26-I122 CarbonylContact C-O 3.59Å; V26-I122 HydrophobicContact CG1-CD1 3.99Å; K27-I122 PolarHBondContact N-O 2.75Å; K27-I122 VanDerWaalsContact N-O 3.12Å; W120-I122 HydrophobicContact CB-CD1 4.18Å; W120-I122 HydrophobicContact CE3-CD1 4.5Å; W120-I122 PolarHBondContact O-N 3.37Å; I122-V131 HydrophobicContact CB-CB 4.17Å; I122-V131 HydrophobicContact CB-CG1 4.05Å; I122-V131 WeakPolarHBondContact CB-O 3.04Å; I122-V131 HydrophobicContact CG1-CG1 4.44Å; I122-V131 HydrophobicContact CG2-CG1 4.39Å; I122-V131 PolarHBondContact N-O 2.97Å; I122-Y133 HydrophobicContact CD1-CD1 4.5Å; I122-Y133 HydrophobicContact CD1-CG 4.34Å; I122-Y133 VanDerWaalsContact CG1-CB 3.44Å; I122-Y133 HydrophobicContact CG1-CG 4.49Å; I122-K170 HydrophobicContact CG2-CB 4.42Å; I122-K170 HydrophobicContact CG2-CD 4.41Å; I122-L174 HydrophobicContact CD1-CD2 3.86Å; I122-L174 HydrophobicContact CG1-CD1 4Å; I122-L174 HydrophobicContact CG1-CD2 3.99Å; I122-L174 HydrophobicContact CG2-CD1 4.25Å; I122-L174 HydrophobicContact CG2-CD2 4.32Å; I122-L174 HydrophobicContact CG2-CG 4.41Å
123D98.9Very high97.3Very high25 Ų2530.6 Ų30.613%0.13416%0.163CC..EExtended strand (participates in β ladder)trans-158.9155.6174.1-156.41.2000110.6K27 Y129 A130 V131 K170K27-D123 IonicContact NZ-OD1 3.24Å; D123-Y129 HydrophobicContact CB-CE2 4.34Å; D123-Y129 PolarHBondContact OD2-OH 2.68Å; D123-A130 CarbonylContact O-C 3.57Å; D123-A130 WeakPolarHBondContact O-CA 3.28Å; D123-V131 PolarHBondContact N-O 2.9Å; D123-V131 PolarHBondContact O-N 2.92Å; D123-K170 HydrophobicContact CB-CD 4.35Å; D123-K170 HydrophobicContact CB-CG 4.06Å; D123-K170 WeakPolarHBondContact OD2-CE 3.5Å
124T98.9Very high98Very high0 Ų027.3 Ų27.30%015%0.148CC..EExtended strand (participates in β ladder)trans-166.3146.8174.5-175.80000109.8K27 F30 Y35 V121 Y126 Y129K27-T124 HydrophobicContact CD-CG2 4.34Å; K27-T124 VanDerWaalsContact CE-O 3.31Å; K27-T124 WeakPolarHBondContact CE-O 3.18Å; K27-T124 HydrophobicContact CG-CG2 4.23Å; K27-T124 PolarHBondContact NZ-O 2.94Å; F30-T124 HydrophobicContact CD2-CG2 4.32Å; F30-T124 HydrophobicContact CE2-CG2 4.19Å; Y35-T124 HydrophobicContact CD2-CG2 4.1Å; Y35-T124 HydrophobicContact CE2-CG2 4.34Å; V121-T124 HydrophobicContact CG1-CG2 3.88Å; T124-Y126 VanDerWaalsContact C-N 3.34Å; T124-Y126 HydrophobicContact CG2-CD1 3.88Å; T124-Y126 HydrophobicContact CG2-CE1 3.78Å; T124-Y126 HydrophobicContact CG2-CG 4.33Å; T124-Y126 WeakPolarHBondContact OG1-CA 3.49Å; T124-Y126 PolarHBondContact OG1-N 2.88Å; T124-Y129 WeakPolarHBondContact CA-O 3.39Å; T124-Y129 WeakPolarHBondContact CB-O 3.4Å; T124-Y129 PolarHBondContact OG1-O 3.35Å
125D98.6Very high98.3Very high37 Ų3723.1 Ų23.120%0.19812%0.123CC..  trans-94.64.716472.4-18.9000112.5D127 N128 Y129 R160D125-D127 PolarHBondContact O-N 3.48Å; D125-D127 PolarHBondContact OD1-N 2.81Å; D125-N128 WeakPolarHBondContact OD1-CA 3.47Å; D125-N128 PolarHBondContact OD1-N 3.3Å; D125-N128 WeakPolarHBondContact OD2-CB 3.28Å; D125-N128 PolarHBondContact OD2-ND2 3.23Å; D125-Y129 HydrophobicContact CB-CD1 4.09Å; D125-Y129 HydrophobicContact CB-CE1 3.71Å; D125-Y129 PolarHBondContact N-O 2.56Å; D125-Y129 WeakPolarHBondContact OD1-CD1 3.38Å; D125-Y129 PolarHBondContact OD1-N 3.25Å; D125-R160 IonicContact OD2-NH2 3.5Å; D125-R160 PolarHBondContact OD2-NH2 3.04Å
126Y98.8Very high98.4Very high12 Ų1225.7 Ų25.75%0.04713%0.127CC..SBendtrans67.4-34-174.2-52-78.9000115D29 F30 D31 R34 Y35 W39 T124 R154D29-Y126 PolarHBondContact O-OH 3.12Å; F30-Y126 WeakPolarHBondContact CA-OH 3.49Å; F30-Y126 AromaticContact CD2-CE1 3.92Å; F30-Y126 HydrophobicContact CD2-CE1 3.92Å; F30-Y126 AromaticContact CE2-CE1 3.95Å; F30-Y126 HydrophobicContact CE2-CE1 3.95Å; D31-Y126 HydrophobicContact CB-CE1 4.17Å; D31-Y126 PolarHBondContact N-OH 2.82Å; D31-Y126 WeakPolarHBondContact O-CE1 3.38Å; R34-Y126 HydrophobicContact CB-CD1 3.58Å; R34-Y126 HydrophobicContact CB-CD2 4.32Å; R34-Y126 HydrophobicContact CB-CE1 4.09Å; R34-Y126 HydrophobicContact CB-CG 3.71Å; R34-Y126 VanDerWaalsContact CZ-CD2 3.47Å; Y35-Y126 HydrophobicContact CD2-CD1 4.35Å; W39-Y126 WeakPolarHBondContact CH2-O 3.42Å; W39-Y126 VanDerWaalsContact CZ2-O 3.29Å; W39-Y126 WeakPolarHBondContact CZ2-O 3.16Å; T124-Y126 VanDerWaalsContact C-N 3.34Å; T124-Y126 HydrophobicContact CG2-CD1 3.88Å; T124-Y126 HydrophobicContact CG2-CE1 3.78Å; T124-Y126 HydrophobicContact CG2-CG 4.33Å; T124-Y126 WeakPolarHBondContact OG1-CA 3.49Å; T124-Y126 PolarHBondContact OG1-N 2.88Å; Y126-R154 PolarHBondContact O-NE 2.81Å; Y126-R154 PolarHBondContact O-NH2 2.88Å
127D98.4Very high98.5Very high94 Ų9424.6 Ų24.650%0.50312%0.12SC..SBendtrans-101.3-17.1-165.3-59-46.8000113.2R34 D125 R154R34-D127 IonicContact NH2-OD2 2.96Å; R34-D127 PolarHBondContact NH2-OD2 3.43Å; D125-D127 PolarHBondContact O-N 3.48Å; D125-D127 PolarHBondContact OD1-N 2.81Å; D127-R154 VanDerWaalsContact C-CG 3.47Å; D127-R154 WeakPolarHBondContact O-CG 3.42Å
128N98.5Very high98.5Very high24 Ų2428.6 Ų28.613%0.12814%0.141CC..SBendtrans-139-43.2-176.1-58-88.8000114.2D125 S153 R154 R160D125-N128 WeakPolarHBondContact OD1-CA 3.47Å; D125-N128 PolarHBondContact OD1-N 3.3Å; D125-N128 WeakPolarHBondContact OD2-CB 3.28Å; D125-N128 PolarHBondContact OD2-ND2 3.23Å; N128-S153 CarbonylContact O-C 3.52Å; N128-S153 WeakPolarHBondContact O-CA 3.23Å; N128-S153 PolarHBondContact O-OG 3.03Å; N128-S153 VanDerWaalsContact O-OG 3.07Å; N128-R154 PolarHBondContact O-N 2.88Å; N128-R160 PolarHBondContact ND2-NH1 3.25Å; N128-R160 PolarHBondContact ND2-NH2 2.79Å; N128-R160 VanDerWaalsContact ND2-NH2 3.16Å; N128-R160 PolarHBondContact OD1-NE 3.44Å
129Y98.8Very high98.5Very high11 Ų1128 Ų284%0.04314%0.141CC..EExtended strand (participates in β ladder)trans-137.2155.8-176.184-85.7000113W39 D123 T124 D125 V131 F152 D163 I166 V167W39-Y129 WeakPolarHBondContact CH2-O 3.45Å; W39-Y129 VanDerWaalsContact CZ3-C 3.46Å; D123-Y129 HydrophobicContact CB-CE2 4.34Å; D123-Y129 PolarHBondContact OD2-OH 2.68Å; T124-Y129 WeakPolarHBondContact CA-O 3.39Å; T124-Y129 WeakPolarHBondContact CB-O 3.4Å; T124-Y129 PolarHBondContact OG1-O 3.35Å; D125-Y129 HydrophobicContact CB-CD1 4.09Å; D125-Y129 HydrophobicContact CB-CE1 3.71Å; D125-Y129 PolarHBondContact N-O 2.56Å; D125-Y129 WeakPolarHBondContact OD1-CD1 3.38Å; D125-Y129 PolarHBondContact OD1-N 3.25Å; Y129-V131 HydrophobicContact CD2-CG2 4.37Å; Y129-V131 HydrophobicContact CE2-CG2 4.44Å; Y129-F152 WeakPolarHBondContact CA-O 3.39Å; Y129-D163 HydrophobicContact CD1-CB 3.96Å; Y129-D163 WeakPolarHBondContact CD1-OD1 3.43Å; Y129-D163 HydrophobicContact CG-CB 4.2Å; Y129-I166 HydrophobicContact CE1-CD1 4.42Å; Y129-I166 HydrophobicContact CE2-CG2 4.26Å; Y129-I166 WeakPolarHBondContact OH-CG2 3.42Å; Y129-V167 HydrophobicContact CD2-CG2 3.7Å; Y129-V167 HydrophobicContact CE2-CG2 4.25Å; Y129-V167 HydrophobicContact CG-CG2 4.31Å
130A98.9Very high98.4Very high0 Ų037.7 Ų37.70%019%0.186CC..EExtended strand (participates in β ladder)trans-145.8148.3164.500000111.1Y35 W39 D123 V151 F152Y35-A130 HydrophobicContact CE2-CB 3.64Å; W39-A130 HydrophobicContact CE3-CB 4.45Å; W39-A130 HydrophobicContact CH2-CB 3.98Å; W39-A130 HydrophobicContact CZ2-CB 4.2Å; W39-A130 HydrophobicContact CZ3-CB 4.11Å; D123-A130 CarbonylContact O-C 3.57Å; D123-A130 WeakPolarHBondContact O-CA 3.28Å; A130-V151 WeakPolarHBondContact O-CA 3.38Å; A130-F152 HydrophobicContact CB-CB 4.21Å; A130-F152 PolarHBondContact N-O 3.29Å; A130-F152 PolarHBondContact O-N 3.24Å
131V98.9Very high98.3Very high0 Ų041 Ų410%021%0.205CC..EExtended strand (participates in β ladder)trans-114.8115.2171.8-176.10000107.5I122 D123 Y129 V167 K170 L174I122-V131 HydrophobicContact CB-CB 4.17Å; I122-V131 HydrophobicContact CB-CG1 4.05Å; I122-V131 WeakPolarHBondContact CB-O 3.04Å; I122-V131 HydrophobicContact CG1-CG1 4.44Å; I122-V131 HydrophobicContact CG2-CG1 4.39Å; I122-V131 PolarHBondContact N-O 2.97Å; D123-V131 PolarHBondContact N-O 2.9Å; D123-V131 PolarHBondContact O-N 2.92Å; Y129-V131 HydrophobicContact CD2-CG2 4.37Å; Y129-V131 HydrophobicContact CE2-CG2 4.44Å; V131-V167 HydrophobicContact CG2-CB 4.48Å; V131-V167 HydrophobicContact CG2-CG1 4.34Å; V131-V167 HydrophobicContact CG2-CG2 3.93Å; V131-K170 HydrophobicContact CG1-CB 4.31Å; V131-K170 HydrophobicContact CG2-CB 4.17Å; V131-K170 HydrophobicContact CG2-CG 4.44Å; V131-L174 HydrophobicContact CG1-CD1 4.09Å
132H98.8Very high98.2Very high4 Ų441.9 Ų41.92%0.01922%0.215CC..EExtended strand (participates in β ladder)trans-104.2141.9177.8160.7-87.2000109.8H119 W120 Y148 S149 F150 F152H119-H132 AromaticContact CD2-CD2 3.91Å; H119-H132 AromaticContact CE1-CD2 3.24Å; H119-H132 PolarHBondContact CE1-CD2 2.95Å; H119-H132 AromaticContact CE1-NE2 3.6Å; H119-H132 AromaticContact CG-CD2 3.72Å; H119-H132 AromaticContact CG-NE2 3.62Å; H119-H132 AromaticContact ND1-CD2 3.29Å; H119-H132 PolarHBondContact ND1-CD2 2.9Å; H119-H132 VanDerWaalsContact ND1-CD2 3.29Å; H119-H132 AromaticContact ND1-NE2 3.14Å; H119-H132 PolarHBondContact ND1-NE2 3.24Å; H119-H132 VanDerWaalsContact ND1-NE2 3.14Å; H119-H132 AromaticContact NE2-CD2 3.62Å; W120-H132 CarbonylContact O-C 3.59Å; W120-H132 WeakPolarHBondContact O-CA 3.2Å; H132-Y148 AromaticContact CE1-CD2 3.94Å; H132-Y148 AromaticContact CE1-CE2 3.39Å; H132-Y148 WeakPolarHBondContact CE1-CE2 3.21Å; H132-S149 VanDerWaalsContact O-CA 3.23Å; H132-S149 WeakPolarHBondContact O-CA 3.4Å; H132-S149 VanDerWaalsContact O-CB 3.29Å; H132-S149 WeakPolarHBondContact O-CB 2.97Å; H132-S149 PolarHBondContact O-OG 2.87Å; H132-F150 HydrophobicContact CB-CB 4.33Å; H132-F150 PolarHBondContact N-O 2.8Å; H132-F150 AromaticContact ND1-CD2 3.94Å; H132-F150 PolarHBondContact O-N 3.29Å; H132-F150 VanDerWaalsContact O-N 3.12Å; H132-F152 HydrophobicContact CB-CD2 4.23Å; H132-F152 HydrophobicContact CB-CE2 3.84Å
133Y98.9Very high98.2Very high3 Ų343.1 Ų43.11%0.01222%0.222CC..EExtended strand (participates in β ladder)trans-135.8146.4174.8176.1-96.2000111.7V21 F24 W120 I122 C135 C144 L174 L176V21-Y133 HydrophobicContact CG1-CE1 4.17Å; F24-Y133 HydrophobicContact CD2-CD1 4.47Å; F24-Y133 AromaticContact CD2-CE1 3.99Å; F24-Y133 HydrophobicContact CD2-CE1 3.99Å; F24-Y133 HydrophobicContact CE2-CE1 4.14Å; F24-Y133 HydrophobicContact CE2-CE2 4.26Å; F24-Y133 AromaticContact CE2-CZ 3.78Å; W120-Y133 WeakPolarHBondContact CB-O 3.32Å; W120-Y133 HydrophobicContact CE3-CD1 4.22Å; W120-Y133 PolarHBondContact N-O 2.63Å; W120-Y133 PolarHBondContact O-N 3.19Å; I122-Y133 HydrophobicContact CD1-CD1 4.5Å; I122-Y133 HydrophobicContact CD1-CG 4.34Å; I122-Y133 VanDerWaalsContact CG1-CB 3.44Å; I122-Y133 HydrophobicContact CG1-CG 4.49Å; Y133-C135 HydrophobicContact CE1-CB 3.9Å; Y133-C144 WeakPolarHBondContact OH-CB 3.11Å; Y133-C144 PolarHBondContact OH-SG 3.31Å; Y133-L174 HydrophobicContact CD2-CD1 4.26Å; Y133-L174 HydrophobicContact CD2-CD2 4.1Å; Y133-L174 HydrophobicContact CG-CD2 4.11Å; Y133-L176 HydrophobicContact CD2-CD1 4.05Å; Y133-L176 HydrophobicContact CE2-CD1 4.04Å
134S98.7Very high98.1Very high0 Ų043.1 Ų43.10%022%0.224CC..EExtended strand (participates in β ladder)trans-141.7140.6170.4-1740000110.3E118 S147 Y148E118-S134 WeakPolarHBondContact O-CB 3.19Å; E118-S134 PolarHBondContact O-OG 2.94Å; S134-S147 CarbonylContact O-C 3.54Å; S134-S147 VanDerWaalsContact O-CA 3.23Å; S134-S147 WeakPolarHBondContact O-CA 3.41Å; S134-S147 WeakPolarHBondContact O-CB 3.28Å; S134-Y148 PolarHBondContact N-O 3.24Å; S134-Y148 PolarHBondContact O-N 3.07Å; S134-Y148 WeakPolarHBondContact OG-CE1 3.46Å
135C98.5Very high98.1Very high18 Ų1847.6 Ų47.612%0.12225%0.248CC..EExtended strand (participates in β ladder)trans-117.9119.4169.8-173.60000109.1V21 Y133 L137 C144V21-C135 HydrophobicContact CG1-CB 4.23Å; V21-C135 HydrophobicContact CG2-CB 4.36Å; Y133-C135 HydrophobicContact CE1-CB 3.9Å; C135-L137 PolarHBondContact SG-O 2.83Å; C135-L137 VanDerWaalsContact SG-O 3.36Å; C135-C144 WeakPolarHBondContact CA-SG 3.4Å; C135-C144 HydrophobicContact CB-CB 4.08Å; C135-C144 WeakPolarHBondContact CB-SG 3.45Å; C135-C144 WeakPolarHBondContact SG-CB 3.29Å; C135-C144 CovalentContact SG-SG 2.03Å; C135-C144 PolarHBondContact SG-SG 2.83Å
136R97.1Very high98Very high72 Ų7246.8 Ų46.827%0.27224%0.243SC..EExtended strand (participates in β ladder)trans-87.4-33.2179.5-69.8-178.7165.2173-0.7112.5D117 D146 Y148D117-R136 IonicContact OD1-NE 3.45Å; D117-R136 PolarHBondContact OD1-NE 2.89Å; D117-R136 IonicContact OD1-NH2 3.77Å; D117-R136 IonicContact OD2-CZ 2.8Å; D117-R136 IonicContact OD2-NE 3.54Å; D117-R136 PolarHBondContact OD2-NE 3.14Å; D117-R136 IonicContact OD2-NH2 3.39Å; D117-R136 PolarHBondContact OD2-NH2 3.39Å; R136-D146 HydrophobicContact CB-CB 4.31Å; R136-D146 WeakPolarHBondContact CD-OD2 3.33Å; R136-D146 PolarHBondContact N-O 3.47Å; R136-Y148 HydrophobicContact CG-CD1 4.45Å; R136-Y148 HydrophobicContact CG-CE1 4.29Å
137L97.4Very high98Very high94 Ų9446.6 Ų46.649%0.49224%0.244SC..EExtended strand (participates in β ladder)trans-143.5127.2-176.8-173.157.9000110.6C135 C144 L145 D146C135-L137 PolarHBondContact SG-O 2.83Å; C135-L137 VanDerWaalsContact SG-O 3.36Å; L137-C144 PolarHBondContact O-SG 2.91Å; L137-L145 HydrophobicContact CB-CB 4.38Å; L137-L145 HydrophobicContact CD2-CD2 3.68Å; L137-L145 HydrophobicContact CD2-CG 4.34Å; L137-L145 HydrophobicContact CG-CB 4.25Å; L137-L145 HydrophobicContact CG-CD2 4.14Å; L137-L145 WeakPolarHBondContact O-CB 3.45Å; L137-L145 PolarHBondContact O-N 2.88Å; L137-D146 HydrophobicContact CB-CB 4.11Å; L137-D146 PolarHBondContact N-O 2.69Å; L137-D146 PolarHBondContact O-N 2.97Å
138L97.7Very high98Very high100 Ų10042.4 Ų42.452%0.52422%0.221SC..EExtended strand (participates in β ladder)trans-90.8147.3174.3-65.7171.7000110.6V21 T143V21-L138 HydrophobicContact CB-CD2 3.75Å; V21-L138 HydrophobicContact CG1-CD2 4.29Å; V21-L138 HydrophobicContact CG2-CD2 3.5Å; L138-T143 CarbonylContact C-O 3.55Å; L138-T143 WeakPolarHBondContact CA-O 3.5Å
139N97.3Very high98.1Very high58 Ų5841.3 Ų41.331%0.3122%0.215SC..  trans-76.9164.9161.2-74.9-45.9000110.5D141 G142 T143 L145N139-D141 WeakPolarHBondContact CB-OD1 3.35Å; N139-D141 PolarHBondContact O-N 2.9Å; N139-G142 PolarHBondContact O-N 2.93Å; N139-T143 PolarHBondContact N-O 2.91Å; N139-T143 PolarHBondContact ND2-OG1 2.81Å; N139-L145 WeakPolarHBondContact OD1-CB 3.12Å
140E97.1Very high98.1Very high211 Ų21141.5 Ų41.599%0.98622%0.216SC*.THydrogen-bonded Turntrans-60.4-27.9175.7-63.8-175.316900113.2G142E140-G142 VanDerWaalsContact C-N 3.26Å; E140-G142 PolarHBondContact O-N 3.19Å
141D96.2Very high98.1Very high93 Ų9341.6 Ų41.650%0.49722%0.217SC..THydrogen-bonded Turntrans-81.7-1.8178.570.3-2.9000113.9K20 N139 T143K20-D141 VanDerWaalsContact CE-O 3.27Å; K20-D141 WeakPolarHBondContact CE-O 3.06Å; N139-D141 WeakPolarHBondContact CB-OD1 3.35Å; N139-D141 PolarHBondContact O-N 2.9Å; D141-T143 VanDerWaalsContact OD1-CB 3.31Å; D141-T143 WeakPolarHBondContact OD1-CB 3.43Å; D141-T143 WeakPolarHBondContact OD1-CG2 3.19Å; D141-T143 PolarHBondContact OD1-N 2.87Å; D141-T143 PolarHBondContact OD1-OG1 2.75Å
142G97.1Very high98.1Very high20 Ų2042 Ų4221%0.20622%0.219CC..SBendtrans86.30.4-178.900000114.9K20 V21 N139 E140K20-G142 WeakPolarHBondContact CA-O 3.26Å; V21-G142 PolarHBondContact N-O 3.23Å; N139-G142 PolarHBondContact O-N 2.93Å; E140-G142 VanDerWaalsContact C-N 3.26Å; E140-G142 PolarHBondContact O-N 3.19Å
143T97.9Very high98Very high29 Ų2941.9 Ų41.918%0.17822%0.218CC..BIsolated β-bridgetrans-75.5163.1169.765.80000110.9C19 L138 N139 D141C19-T143 HydrophobicContact CB-CG2 4.05Å; L138-T143 CarbonylContact C-O 3.55Å; L138-T143 WeakPolarHBondContact CA-O 3.5Å; N139-T143 PolarHBondContact N-O 2.91Å; N139-T143 PolarHBondContact ND2-OG1 2.81Å; D141-T143 VanDerWaalsContact OD1-CB 3.31Å; D141-T143 WeakPolarHBondContact OD1-CB 3.43Å; D141-T143 WeakPolarHBondContact OD1-CG2 3.19Å; D141-T143 PolarHBondContact OD1-N 2.87Å; D141-T143 PolarHBondContact OD1-OG1 2.75Å
144C98.3Very high98Very high26 Ų2644.1 Ų44.118%0.17623%0.226CC..EExtended strand (participates in β ladder)trans-88.6124.1178.5-162.20000112.1V21 Y133 C135 L137 D146 S147V21-C144 HydrophobicContact CG2-CB 3.59Å; Y133-C144 WeakPolarHBondContact OH-CB 3.11Å; Y133-C144 PolarHBondContact OH-SG 3.31Å; C135-C144 WeakPolarHBondContact CA-SG 3.4Å; C135-C144 HydrophobicContact CB-CB 4.08Å; C135-C144 WeakPolarHBondContact CB-SG 3.45Å; C135-C144 WeakPolarHBondContact SG-CB 3.29Å; C135-C144 CovalentContact SG-SG 2.03Å; C135-C144 PolarHBondContact SG-SG 2.83Å; L137-C144 PolarHBondContact O-SG 2.91Å; C144-D146 PolarHBondContact SG-O 2.82Å; C144-S147 VanDerWaalsContact SG-CB 3.55Å
145L97.4Very high97.9Very high94 Ų9448.5 Ų48.549%0.49225%0.247SC..EExtended strand (participates in β ladder)trans-79.9-50.2173.5-176.454.9000111.3L137 N139L137-L145 HydrophobicContact CB-CB 4.38Å; L137-L145 HydrophobicContact CD2-CD2 3.68Å; L137-L145 HydrophobicContact CD2-CG 4.34Å; L137-L145 HydrophobicContact CG-CB 4.25Å; L137-L145 HydrophobicContact CG-CD2 4.14Å; L137-L145 WeakPolarHBondContact O-CB 3.45Å; L137-L145 PolarHBondContact O-N 2.88Å; N139-L145 WeakPolarHBondContact OD1-CB 3.12Å
146D98.1Very high97.7Very high20 Ų2050.5 Ų50.511%0.10726%0.26CS..EExtended strand (participates in β ladder)trans-122.2112.1177-176.529.1000110.7P47 E48 R136 L137 C144P47-D146 WeakPolarHBondContact CA-OD1 3.35Å; P47-D146 VanDerWaalsContact CB-OD1 3.28Å; P47-D146 WeakPolarHBondContact CB-OD1 3.28Å; E48-D146 PolarHBondContact N-OD1 2.88Å; R136-D146 HydrophobicContact CB-CB 4.31Å; R136-D146 WeakPolarHBondContact CD-OD2 3.33Å; R136-D146 PolarHBondContact N-O 3.47Å; L137-D146 HydrophobicContact CB-CB 4.11Å; L137-D146 PolarHBondContact N-O 2.69Å; L137-D146 PolarHBondContact O-N 2.97Å; C144-D146 PolarHBondContact SG-O 2.82Å
147S98.4Very high97.5Very high7 Ų752.7 Ų52.75%0.04928%0.281CS..EExtended strand (participates in β ladder)trans-128.3156.5-177.445.10000110.8K45 P47 S134 C144K45-S147 WeakPolarHBondContact CD-O 3.46Å; K45-S147 PolarHBondContact NZ-O 2.76Å; K45-S147 PolarHBondContact NZ-OG 3.04Å; P47-S147 VanDerWaalsContact CA-O 3.32Å; P47-S147 WeakPolarHBondContact CA-O 3.5Å; S134-S147 CarbonylContact O-C 3.54Å; S134-S147 VanDerWaalsContact O-CA 3.23Å; S134-S147 WeakPolarHBondContact O-CA 3.41Å; S134-S147 WeakPolarHBondContact O-CB 3.28Å; C144-S147 VanDerWaalsContact SG-CB 3.55Å
148Y98.8Very high97.4Very high7 Ų749.1 Ų49.13%0.02727%0.267CS..EExtended strand (participates in β ladder)trans-137.9158.8160.266.3-87.2000110.7K45 P47 F51 D117 H132 S134 R136 F150K45-Y148 WeakPolarHBondContact O-CA 3.37Å; K45-Y148 WeakPolarHBondContact O-CB 3.37Å; P47-Y148 HydrophobicContact CB-CD1 4.19Å; P47-Y148 HydrophobicContact CG-CD1 4.19Å; P47-Y148 HydrophobicContact CG-CG 4.28Å; F51-Y148 HydrophobicContact CE1-CD2 4.34Å; F51-Y148 HydrophobicContact CE2-CD2 4.18Å; F51-Y148 HydrophobicContact CE2-CE2 4.34Å; F51-Y148 HydrophobicContact CE2-CG 4.3Å; F51-Y148 AromaticContact CZ-CD2 3.5Å; F51-Y148 HydrophobicContact CZ-CD2 3.5Å; F51-Y148 AromaticContact CZ-CE2 3.95Å; F51-Y148 HydrophobicContact CZ-CE2 3.95Å; F51-Y148 AromaticContact CZ-CG 3.83Å; F51-Y148 HydrophobicContact CZ-CG 3.83Å; D117-Y148 HydrophobicContact CB-CE1 4.37Å; D117-Y148 WeakPolarHBondContact CB-OH 3.48Å; D117-Y148 WeakPolarHBondContact OD2-CE1 3.22Å; D117-Y148 PolarHBondContact OD2-OH 2.9Å; H132-Y148 AromaticContact CE1-CD2 3.94Å; H132-Y148 AromaticContact CE1-CE2 3.39Å; H132-Y148 WeakPolarHBondContact CE1-CE2 3.21Å; S134-Y148 PolarHBondContact N-O 3.24Å; S134-Y148 PolarHBondContact O-N 3.07Å; S134-Y148 WeakPolarHBondContact OG-CE1 3.46Å; R136-Y148 HydrophobicContact CG-CD1 4.45Å; R136-Y148 HydrophobicContact CG-CE1 4.29Å; Y148-F150 HydrophobicContact CD2-CD2 4.29Å; Y148-F150 HydrophobicContact CD2-CE2 4.08Å; Y148-F150 HydrophobicContact CE2-CD2 4.47Å; Y148-F150 HydrophobicContact CE2-CE2 4.22Å
149S98.9Very high97.4Very high0 Ų046.1 Ų46.10%025%0.251CS..EExtended strand (participates in β ladder)trans-150.6143.9-179.2170.20000110.4K44 K45 H132 Y180K44-S149 CarbonylContact C-O 3.54Å; K44-S149 WeakPolarHBondContact CA-O 3.34Å; K44-S149 WeakPolarHBondContact CB-O 3.08Å; K45-S149 PolarHBondContact N-O 3.15Å; K45-S149 PolarHBondContact O-N 3.05Å; K45-S149 VanDerWaalsContact O-N 3.16Å; H132-S149 VanDerWaalsContact O-CA 3.23Å; H132-S149 WeakPolarHBondContact O-CA 3.4Å; H132-S149 VanDerWaalsContact O-CB 3.29Å; H132-S149 WeakPolarHBondContact O-CB 2.97Å; H132-S149 PolarHBondContact O-OG 2.87Å; S149-Y180 WeakPolarHBondContact CB-OH 3.46Å; S149-Y180 VanDerWaalsContact OG-CE1 3.24Å; S149-Y180 WeakPolarHBondContact OG-CE1 3.46Å; S149-Y180 VanDerWaalsContact OG-CZ 3.26Å; S149-Y180 PolarHBondContact OG-OH 2.6Å
150F98.9Very high97.4Very high16 Ų1647.1 Ų47.17%0.0725%0.25CS..EExtended strand (participates in β ladder)trans-118.6138.4173.3-73.5-74.9000109.7A41 K44 F51 V56 H132 Y148 F152A41-F150 HydrophobicContact CB-CD1 3.74Å; A41-F150 HydrophobicContact CB-CE1 4.19Å; K44-F150 HydrophobicContact CB-CD1 3.55Å; K44-F150 HydrophobicContact CB-CE1 3.71Å; K44-F150 HydrophobicContact CB-CG 4.46Å; K44-F150 HydrophobicContact CD-CD1 4.26Å; K44-F150 HydrophobicContact CD-CE1 3.57Å; K44-F150 HydrophobicContact CD-CZ 4.38Å; K44-F150 HydrophobicContact CG-CE1 4.32Å; F51-F150 HydrophobicContact CD1-CZ 4.5Å; F51-F150 HydrophobicContact CE1-CE1 4.22Å; F51-F150 AromaticContact CE1-CE2 3.85Å; F51-F150 HydrophobicContact CE1-CE2 3.85Å; F51-F150 AromaticContact CE1-CZ 3.4Å; F51-F150 HydrophobicContact CE1-CZ 3.4Å; F51-F150 AromaticContact CZ-CE2 3.5Å; F51-F150 HydrophobicContact CZ-CE2 3.5Å; F51-F150 AromaticContact CZ-CZ 3.49Å; F51-F150 HydrophobicContact CZ-CZ 3.49Å; F51-F150 VanDerWaalsContact CZ-CZ 3.49Å; V56-F150 HydrophobicContact CG1-CE1 4.17Å; V56-F150 HydrophobicContact CG1-CZ 4.38Å; H132-F150 HydrophobicContact CB-CB 4.33Å; H132-F150 PolarHBondContact N-O 2.8Å; H132-F150 AromaticContact ND1-CD2 3.94Å; H132-F150 PolarHBondContact O-N 3.29Å; H132-F150 VanDerWaalsContact O-N 3.12Å; Y148-F150 HydrophobicContact CD2-CD2 4.29Å; Y148-F150 HydrophobicContact CD2-CE2 4.08Å; Y148-F150 HydrophobicContact CE2-CD2 4.47Å; Y148-F150 HydrophobicContact CE2-CE2 4.22Å; F150-F152 HydrophobicContact CB-CD2 4.01Å; F150-F152 HydrophobicContact CB-CE1 4.11Å; F150-F152 HydrophobicContact CB-CE2 3.51Å; F150-F152 HydrophobicContact CB-CZ 3.55Å; F150-F152 HydrophobicContact CD2-CE2 4.49Å; F150-F152 HydrophobicContact CD2-CZ 4.04Å; F150-F152 HydrophobicContact CG-CE1 4.34Å; F150-F152 HydrophobicContact CG-CE2 4.23Å; F150-F152 AromaticContact CG-CZ 3.82Å; F150-F152 HydrophobicContact CG-CZ 3.82Å
151V98.9Very high97.4Very high2 Ų242 Ų421%0.01224%0.235CC..EExtended strand (participates in β ladder)trans-99.7113.8160.4178.60000106.3V42 G43 A130 L159 V167 Y180V42-V151 HydrophobicContact CG2-CB 4.4Å; V42-V151 HydrophobicContact CG2-CG1 3.88Å; V42-V151 WeakPolarHBondContact CG2-O 3.38Å; V42-V151 PolarHBondContact N-O 3.43Å; G43-V151 PolarHBondContact N-O 3.14Å; G43-V151 PolarHBondContact O-N 2.9Å; A130-V151 WeakPolarHBondContact O-CA 3.38Å; V151-L159 HydrophobicContact CG1-CD1 3.93Å; V151-L159 HydrophobicContact CG1-CD2 4.1Å; V151-L159 HydrophobicContact CG1-CG 4.35Å; V151-V167 HydrophobicContact CB-CG1 4.43Å; V151-V167 HydrophobicContact CG1-CG1 3.81Å; V151-V167 HydrophobicContact CG1-CG2 4.25Å; V151-V167 HydrophobicContact CG2-CG1 3.68Å; V151-Y180 HydrophobicContact CG2-CD1 4.05Å; V151-Y180 HydrophobicContact CG2-CE1 3.85Å
152F98.9Very high97.4Very high9 Ų942.6 Ų42.64%0.03924%0.235CC..EExtended strand (participates in β ladder)trans-97.5152176.3-67.2-69.1000111.2W39 Y40 A41 A58 Y129 A130 H132 F150W39-F152 HydrophobicContact CB-CB 4.01Å; W39-F152 HydrophobicContact CB-CD1 3.84Å; W39-F152 HydrophobicContact CB-CG 3.99Å; W39-F152 HydrophobicContact CD2-CB 4.02Å; W39-F152 HydrophobicContact CE3-CB 3.56Å; W39-F152 HydrophobicContact CG-CB 4.27Å; W39-F152 HydrophobicContact CZ3-CB 4.32Å; Y40-F152 CarbonylContact O-C 3.53Å; Y40-F152 VanDerWaalsContact O-CA 3.31Å; Y40-F152 WeakPolarHBondContact O-CA 3.28Å; A41-F152 HydrophobicContact CB-CD1 3.98Å; A41-F152 HydrophobicContact CB-CE1 3.83Å; A58-F152 HydrophobicContact CB-CE1 4.27Å; A58-F152 HydrophobicContact CB-CZ 4.49Å; Y129-F152 WeakPolarHBondContact CA-O 3.39Å; A130-F152 HydrophobicContact CB-CB 4.21Å; A130-F152 PolarHBondContact N-O 3.29Å; A130-F152 PolarHBondContact O-N 3.24Å; H132-F152 HydrophobicContact CB-CD2 4.23Å; H132-F152 HydrophobicContact CB-CE2 3.84Å; F150-F152 HydrophobicContact CB-CD2 4.01Å; F150-F152 HydrophobicContact CB-CE1 4.11Å; F150-F152 HydrophobicContact CB-CE2 3.51Å; F150-F152 HydrophobicContact CB-CZ 3.55Å; F150-F152 HydrophobicContact CD2-CE2 4.49Å; F150-F152 HydrophobicContact CD2-CZ 4.04Å; F150-F152 HydrophobicContact CG-CE1 4.34Å; F150-F152 HydrophobicContact CG-CE2 4.23Å; F150-F152 AromaticContact CG-CZ 3.82Å; F150-F152 HydrophobicContact CG-CZ 3.82Å
153S98.8Very high97.4Very high1 Ų141.8 Ų41.81%0.00723%0.226CC..EExtended strand (participates in β ladder)trans-132.5151.3166.6-175.90000110.8W39 Y40 N128 H155 G158W39-S153 VanDerWaalsContact CE3-C 3.49Å; Y40-S153 WeakPolarHBondContact CD2-O 3.46Å; Y40-S153 PolarHBondContact N-O 2.94Å; Y40-S153 PolarHBondContact O-N 3.26Å; N128-S153 CarbonylContact O-C 3.52Å; N128-S153 WeakPolarHBondContact O-CA 3.23Å; N128-S153 PolarHBondContact O-OG 3.03Å; N128-S153 VanDerWaalsContact O-OG 3.07Å; S153-H155 WeakPolarHBondContact CB-O 3.42Å; S153-H155 PolarHBondContact O-N 2.8Å; S153-H155 PolarHBondContact OG-N 3.08Å; S153-H155 PolarHBondContact OG-O 2.94Å; S153-G158 PolarHBondContact OG-O 3.18Å; S153-G158 VanDerWaalsContact OG-O 3.09Å
154R98.4Very high97.4Very high50 Ų5045.1 Ų45.119%0.18924%0.24CC..SBendtrans-69.3-13.5165.6-64.9-54.8-167.3167.34.8112.5R34 Y35 A36 G37 T38 W39 Y40 Y126 D127 N128R34-R154 PolarHBondContact O-NH2 3.09Å; Y35-R154 PolarHBondContact O-NH2 2.96Å; A36-R154 PolarHBondContact O-NH1 3.27Å; A36-R154 PolarHBondContact O-NH2 2.77Å; G37-R154 VanDerWaalsContact C-NH1 3.32Å; T38-R154 WeakPolarHBondContact O-CD 3.43Å; T38-R154 PolarHBondContact O-NH1 2.9Å; W39-R154 HydrophobicContact CE3-CG 4.19Å; W39-R154 HydrophobicContact CH2-CG 3.98Å; W39-R154 HydrophobicContact CZ3-CG 3.78Å; Y40-R154 WeakPolarHBondContact CE2-O 3.49Å; Y126-R154 PolarHBondContact O-NE 2.81Å; Y126-R154 PolarHBondContact O-NH2 2.88Å; D127-R154 VanDerWaalsContact C-CG 3.47Å; D127-R154 WeakPolarHBondContact O-CG 3.42Å; N128-R154 PolarHBondContact O-N 2.88Å
155H96.9Very high97.4Very high91 Ų9147.3 Ų47.342%0.42126%0.259SS..SBendtrans-115.6128.4179.2-57.9-65.5000111.7S153 T157 G158S153-H155 WeakPolarHBondContact CB-O 3.42Å; S153-H155 PolarHBondContact O-N 2.8Å; S153-H155 PolarHBondContact OG-N 3.08Å; S153-H155 PolarHBondContact OG-O 2.94Å; H155-T157 PolarHBondContact O-N 2.8Å; H155-T157 VanDerWaalsContact O-N 3.14Å; H155-G158 PolarHBondContact O-N 3.06Å
156P94.4Very high97.4Very high61 Ų6145.7 Ų45.740%0.39625%0.251SS..THydrogen-bonded Turntrans-65.5-19.4-179.725.9-33.9000113.2Y40 G158Y40-P156 HydrophobicContact CD1-CB 3.71Å; Y40-P156 HydrophobicContact CD1-CG 4.47Å; Y40-P156 HydrophobicContact CD2-CB 4.44Å; Y40-P156 HydrophobicContact CE1-CB 4.02Å; Y40-P156 HydrophobicContact CE1-CG 4.37Å; Y40-P156 HydrophobicContact CG-CB 3.95Å; P156-G158 VanDerWaalsContact C-N 3.3Å; P156-G158 PolarHBondContact O-N 2.7Å
157T92.9Very high97.4Very high118 Ų11844.8 Ų44.872%0.72425%0.246SC*.THydrogen-bonded Turntrans-72.4-20.4-179.349.20000113.5H155H155-T157 PolarHBondContact O-N 2.8Å; H155-T157 VanDerWaalsContact O-N 3.14Å
158G94.9Very high97.4Very high18 Ų1847.5 Ų47.519%0.18626%0.262CS..  trans130.6-168.4-178.100000113.7S153 H155 P156S153-G158 PolarHBondContact OG-O 3.18Å; S153-G158 VanDerWaalsContact OG-O 3.09Å; H155-G158 PolarHBondContact O-N 3.06Å; P156-G158 VanDerWaalsContact C-N 3.3Å; P156-G158 PolarHBondContact O-N 2.7Å
159L97.9Very high97.4Very high37 Ų3752.4 Ų52.419%0.19429%0.286CS..  trans-83.6152.8178.5-61.5177.8000112.2V42 V151 D163 Q164 V167V42-L159 HydrophobicContact CG2-CD2 4.16Å; V42-L159 HydrophobicContact CG2-CG 4.14Å; V151-L159 HydrophobicContact CG1-CD1 3.93Å; V151-L159 HydrophobicContact CG1-CD2 4.1Å; V151-L159 HydrophobicContact CG1-CG 4.35Å; L159-D163 HydrophobicContact CB-CB 4.26Å; L159-D163 HydrophobicContact CD2-CB 4.5Å; L159-Q164 HydrophobicContact CB-CG 3.95Å; L159-Q164 HydrophobicContact CD1-CG 4.25Å; L159-V167 HydrophobicContact CD1-CB 4.02Å; L159-V167 HydrophobicContact CD1-CG1 4.17Å; L159-V167 HydrophobicContact CD1-CG2 3.78Å
160R97.4Very high97.4Very high79 Ų7953.9 Ų53.930%0.29829%0.292SS..  trans-67.5154.1165.9-53.1176.4-62.5-179.7-3110.3D125 N128 E162 D163 Q164D125-R160 IonicContact OD2-NH2 3.5Å; D125-R160 PolarHBondContact OD2-NH2 3.04Å; N128-R160 PolarHBondContact ND2-NH1 3.25Å; N128-R160 PolarHBondContact ND2-NH2 2.79Å; N128-R160 VanDerWaalsContact ND2-NH2 3.16Å; N128-R160 PolarHBondContact OD1-NE 3.44Å; R160-E162 VanDerWaalsContact C-N 3.26Å; R160-E162 VanDerWaalsContact CB-CD 3.48Å; R160-E162 HydrophobicContact CB-CG 4.22Å; R160-E162 WeakPolarHBondContact CB-OE2 3.3Å; R160-E162 VanDerWaalsContact CD-OE1 3.28Å; R160-E162 WeakPolarHBondContact CD-OE1 3.38Å; R160-E162 IonicContact CZ-OE1 3.82Å; R160-E162 IonicContact NE-OE1 3.07Å; R160-E162 PolarHBondContact NE-OE1 3.29Å; R160-E162 IonicContact NH1-OE1 2.76Å; R160-E162 PolarHBondContact NH1-OE1 3.07Å; R160-E162 PolarHBondContact O-N 3.19Å; R160-D163 WeakPolarHBondContact CB-OD2 3.43Å; R160-D163 IonicContact CZ-OD1 3.45Å; R160-D163 IonicContact CZ-OD2 2.73Å; R160-D163 IonicContact NE-OD1 3.53Å; R160-D163 IonicContact NE-OD2 3.53Å; R160-D163 PolarHBondContact NE-OD2 3.25Å; R160-D163 IonicContact NH2-OD1 3.26Å; R160-D163 PolarHBondContact NH2-OD1 2.87Å; R160-D163 IonicContact NH2-OD2 3.43Å; R160-D163 PolarHBondContact NH2-OD2 2.88Å; R160-D163 PolarHBondContact O-N 3.27Å; R160-D163 VanDerWaalsContact O-N 3.14Å; R160-Q164 WeakPolarHBondContact O-CG 3.28Å; R160-Q164 PolarHBondContact O-N 3.19Å
161P96.2Very high97.4Very high103 Ų10355 Ų5567%0.66930%0.297SS*.Hα-helixtrans-53.2-40.4179.1-2836.6000114.2Q164P161-Q164 WeakPolarHBondContact O-CB 3.08Å; P161-Q164 PolarHBondContact O-N 2.86Å
162E95.6Very high97.3Very high106 Ų10657 Ų5750%0.49531%0.309SS..Hα-helixtrans-65.7-36.2178.760.1-88.6-150.600113.1R160 Q164R160-E162 VanDerWaalsContact C-N 3.26Å; R160-E162 VanDerWaalsContact CB-CD 3.48Å; R160-E162 HydrophobicContact CB-CG 4.22Å; R160-E162 WeakPolarHBondContact CB-OE2 3.3Å; R160-E162 VanDerWaalsContact CD-OE1 3.28Å; R160-E162 WeakPolarHBondContact CD-OE1 3.38Å; R160-E162 IonicContact CZ-OE1 3.82Å; R160-E162 IonicContact NE-OE1 3.07Å; R160-E162 PolarHBondContact NE-OE1 3.29Å; R160-E162 IonicContact NH1-OE1 2.76Å; R160-E162 PolarHBondContact NH1-OE1 3.07Å; R160-E162 PolarHBondContact O-N 3.19Å; E162-Q164 VanDerWaalsContact C-N 3.31Å; E162-Q164 PolarHBondContact O-N 3.47Å
163D98Very high97.3Very high3 Ų359.8 Ų59.82%0.01632%0.322CS..Hα-helixtrans-72.9-26.9179.9-56.9-36000111.5Y129 L159 R160 A165 I166 V167Y129-D163 HydrophobicContact CD1-CB 3.96Å; Y129-D163 WeakPolarHBondContact CD1-OD1 3.43Å; Y129-D163 HydrophobicContact CG-CB 4.2Å; L159-D163 HydrophobicContact CB-CB 4.26Å; L159-D163 HydrophobicContact CD2-CB 4.5Å; R160-D163 WeakPolarHBondContact CB-OD2 3.43Å; R160-D163 IonicContact CZ-OD1 3.45Å; R160-D163 IonicContact CZ-OD2 2.73Å; R160-D163 IonicContact NE-OD1 3.53Å; R160-D163 IonicContact NE-OD2 3.53Å; R160-D163 PolarHBondContact NE-OD2 3.25Å; R160-D163 IonicContact NH2-OD1 3.26Å; R160-D163 PolarHBondContact NH2-OD1 2.87Å; R160-D163 IonicContact NH2-OD2 3.43Å; R160-D163 PolarHBondContact NH2-OD2 2.88Å; R160-D163 PolarHBondContact O-N 3.27Å; R160-D163 VanDerWaalsContact O-N 3.14Å; D163-A165 VanDerWaalsContact C-N 3.31Å; D163-A165 PolarHBondContact O-N 3.07Å; D163-I166 PolarHBondContact O-N 3.07Å; D163-V167 WeakPolarHBondContact O-CB 3.25Å; D163-V167 WeakPolarHBondContact O-CG2 3.33Å; D163-V167 PolarHBondContact O-N 3Å
164Q97.8Very high97.3Very high100 Ų10060 Ų6047%0.46732%0.323SS..Hα-helixtrans-62.1-38.7-177.6-70.1175.847.300112.3L159 R160 P161 E162 T168L159-Q164 HydrophobicContact CB-CG 3.95Å; L159-Q164 HydrophobicContact CD1-CG 4.25Å; R160-Q164 WeakPolarHBondContact O-CG 3.28Å; R160-Q164 PolarHBondContact O-N 3.19Å; P161-Q164 WeakPolarHBondContact O-CB 3.08Å; P161-Q164 PolarHBondContact O-N 2.86Å; E162-Q164 VanDerWaalsContact C-N 3.31Å; E162-Q164 PolarHBondContact O-N 3.47Å; Q164-T168 VanDerWaalsContact O-CB 3.26Å; Q164-T168 WeakPolarHBondContact O-CB 3.39Å; Q164-T168 PolarHBondContact O-N 3.05Å; Q164-T168 PolarHBondContact O-OG1 3.49Å
165A97.5Very high97.3Very high71 Ų7158.8 Ų58.859%0.58732%0.322SS*.Hα-helixtrans-65.4-45.6177.400000111D163 T168 Q169D163-A165 VanDerWaalsContact C-N 3.31Å; D163-A165 PolarHBondContact O-N 3.07Å; A165-T168 PolarHBondContact O-N 3.23Å; A165-Q169 PolarHBondContact O-N 3.33Å
166I98.3Very high97.3Very high60 Ų6054.7 Ų54.731%0.30830%0.303SS..Hα-helixtrans-62.8-50179.1-57.2169.5000110.3Y129 D163 T168 Q169 K170Y129-I166 HydrophobicContact CE1-CD1 4.42Å; Y129-I166 HydrophobicContact CE2-CG2 4.26Å; Y129-I166 WeakPolarHBondContact OH-CG2 3.42Å; D163-I166 PolarHBondContact O-N 3.07Å; I166-T168 VanDerWaalsContact C-N 3.29Å; I166-T168 PolarHBondContact O-N 3.18Å; I166-Q169 WeakPolarHBondContact O-CB 3.34Å; I166-Q169 PolarHBondContact O-N 2.81Å; I166-Q169 VanDerWaalsContact O-N 3.13Å; I166-K170 WeakPolarHBondContact O-CG 3.33Å; I166-K170 PolarHBondContact O-N 3.09Å
167V98.6Very high97.5Very high1 Ų156.3 Ų56.31%0.00631%0.308CS..Hα-helixtrans-60.7-39.7178.1169.40000111.1Y129 V131 V151 L159 D163 Q169 K170 K171Y129-V167 HydrophobicContact CD2-CG2 3.7Å; Y129-V167 HydrophobicContact CE2-CG2 4.25Å; Y129-V167 HydrophobicContact CG-CG2 4.31Å; V131-V167 HydrophobicContact CG2-CB 4.48Å; V131-V167 HydrophobicContact CG2-CG1 4.34Å; V131-V167 HydrophobicContact CG2-CG2 3.93Å; V151-V167 HydrophobicContact CB-CG1 4.43Å; V151-V167 HydrophobicContact CG1-CG1 3.81Å; V151-V167 HydrophobicContact CG1-CG2 4.25Å; V151-V167 HydrophobicContact CG2-CG1 3.68Å; L159-V167 HydrophobicContact CD1-CB 4.02Å; L159-V167 HydrophobicContact CD1-CG1 4.17Å; L159-V167 HydrophobicContact CD1-CG2 3.78Å; D163-V167 WeakPolarHBondContact O-CB 3.25Å; D163-V167 WeakPolarHBondContact O-CG2 3.33Å; D163-V167 PolarHBondContact O-N 3Å; V167-Q169 VanDerWaalsContact C-N 3.33Å; V167-Q169 PolarHBondContact O-N 3.32Å; V167-K170 PolarHBondContact O-N 2.89Å; V167-K171 HydrophobicContact CG1-CD 4.25Å; V167-K171 HydrophobicContact CG1-CG 4.4Å; V167-K171 VanDerWaalsContact O-CG 3.24Å; V167-K171 WeakPolarHBondContact O-CG 3.45Å; V167-K171 PolarHBondContact O-N 2.04Å
168T98.4Very high97.7Very high65 Ų6554.4 Ų54.440%0.39931%0.312SS..Hα-helixtrans-63.5-40.7176.6-61.40000111.6Q164 A165 I166 K171 T172 L177Q164-T168 VanDerWaalsContact O-CB 3.26Å; Q164-T168 WeakPolarHBondContact O-CB 3.39Å; Q164-T168 PolarHBondContact O-N 3.05Å; Q164-T168 PolarHBondContact O-OG1 3.49Å; A165-T168 PolarHBondContact O-N 3.23Å; I166-T168 VanDerWaalsContact C-N 3.29Å; I166-T168 PolarHBondContact O-N 3.18Å; T168-K171 PolarHBondContact O-N 2.9Å; T168-T172 PolarHBondContact O-N 3.31Å; T168-T172 PolarHBondContact O-OG1 2.86Å; T168-L177 HydrophobicContact CG2-CD1 3.82Å
169Q98.3Very high97.9Very high110 Ų11059.5 Ų59.551%0.51433%0.329SS..Hα-helixtrans-61.2-47.8172.5-176.4-178-8.100111.1A165 I166 V167 K171 T172 E173A165-Q169 PolarHBondContact O-N 3.33Å; I166-Q169 WeakPolarHBondContact O-CB 3.34Å; I166-Q169 PolarHBondContact O-N 2.81Å; I166-Q169 VanDerWaalsContact O-N 3.13Å; V167-Q169 VanDerWaalsContact C-N 3.33Å; V167-Q169 PolarHBondContact O-N 3.32Å; Q169-K171 VanDerWaalsContact C-N 3.34Å; Q169-K171 PolarHBondContact O-N 2.94Å; Q169-T172 CarbonylContact O-C 3.54Å; Q169-T172 WeakPolarHBondContact O-CA 3.48Å; Q169-T172 VanDerWaalsContact O-CB 3.26Å; Q169-T172 WeakPolarHBondContact O-CB 3.26Å; Q169-T172 PolarHBondContact O-N 2.98Å; Q169-E173 HydrophobicContact CG-CG 4.49Å; Q169-E173 WeakPolarHBondContact CG-OE1 3.47Å; Q169-E173 PolarHBondContact NE2-OE1 3.23Å; Q169-E173 PolarHBondContact O-N 2.95Å
170K98.6Very high97.9Very high31 Ų3159.4 Ų59.414%0.13533%0.326CS..Hα-helixtrans-61.8-38.4177.8-63.4-43.3-174.9-171.90113.2I122 D123 V131 I166 V167 T172 E173 L174I122-K170 HydrophobicContact CG2-CB 4.42Å; I122-K170 HydrophobicContact CG2-CD 4.41Å; D123-K170 HydrophobicContact CB-CD 4.35Å; D123-K170 HydrophobicContact CB-CG 4.06Å; D123-K170 WeakPolarHBondContact OD2-CE 3.5Å; V131-K170 HydrophobicContact CG1-CB 4.31Å; V131-K170 HydrophobicContact CG2-CB 4.17Å; V131-K170 HydrophobicContact CG2-CG 4.44Å; I166-K170 WeakPolarHBondContact O-CG 3.33Å; I166-K170 PolarHBondContact O-N 3.09Å; V167-K170 PolarHBondContact O-N 2.89Å; K170-T172 PolarHBondContact O-N 3.21Å; K170-E173 WeakPolarHBondContact CD-OE2 3.21Å; K170-E173 IonicContact NZ-OE1 2.69Å; K170-E173 PolarHBondContact NZ-OE1 2.92Å; K170-E173 IonicContact NZ-OE2 3.8Å; K170-E173 PolarHBondContact NZ-OE2 2.87Å; K170-E173 PolarHBondContact O-N 2.97Å; K170-L174 VanDerWaalsContact O-CG 3.26Å; K170-L174 WeakPolarHBondContact O-CG 3.18Å; K170-L174 PolarHBondContact O-N 2.93Å
171K98.5Very high97.9Very high39 Ų3960 Ų6017%0.1733%0.329CS..Hα-helixtrans-60.8-37.5171.9-68.8174.9178.6165.60112V167 T168 Q169 C175 L176 L177 Y180V167-K171 HydrophobicContact CG1-CD 4.25Å; V167-K171 HydrophobicContact CG1-CG 4.4Å; V167-K171 VanDerWaalsContact O-CG 3.24Å; V167-K171 WeakPolarHBondContact O-CG 3.45Å; V167-K171 PolarHBondContact O-N 2.04Å; T168-K171 PolarHBondContact O-N 2.9Å; Q169-K171 VanDerWaalsContact C-N 3.34Å; Q169-K171 PolarHBondContact O-N 2.94Å; K171-C175 PolarHBondContact O-N 2.84Å; K171-L176 CarbonylContact O-C 3.59Å; K171-L176 WeakPolarHBondContact O-CA 3.25Å; K171-L176 PolarHBondContact O-N 2.57Å; K171-L177 HydrophobicContact CB-CD1 4.33Å; K171-L177 PolarHBondContact O-N 3.33Å; K171-Y180 HydrophobicContact CB-CE2 4Å; K171-Y180 HydrophobicContact CD-CD2 3.71Å; K171-Y180 HydrophobicContact CD-CE2 3.81Å; K171-Y180 HydrophobicContact CD-CG 4.14Å; K171-Y180 HydrophobicContact CG-CD2 3.89Å; K171-Y180 HydrophobicContact CG-CE1 4.48Å; K171-Y180 HydrophobicContact CG-CE2 3.43Å; K171-Y180 VanDerWaalsContact CG-CE2 3.43Å
172T98.1Very high98Very high45 Ų4564 Ų6428%0.27633%0.33SS..Hα-helixtrans-66.6-53.1175.2-52.50000109.6Q17 T168 Q169 K170 L174 C175Q17-T172 PolarHBondContact NE2-O 3.23Å; T168-T172 PolarHBondContact O-N 3.31Å; T168-T172 PolarHBondContact O-OG1 2.86Å; Q169-T172 CarbonylContact O-C 3.54Å; Q169-T172 WeakPolarHBondContact O-CA 3.48Å; Q169-T172 VanDerWaalsContact O-CB 3.26Å; Q169-T172 WeakPolarHBondContact O-CB 3.26Å; Q169-T172 PolarHBondContact O-N 2.98Å; K170-T172 PolarHBondContact O-N 3.21Å; T172-L174 PolarHBondContact O-N 3.22Å; T172-L174 VanDerWaalsContact O-N 3.12Å; T172-C175 PolarHBondContact O-N 2.94Å
173E97.8Very high98.1Very high67 Ų6759.2 Ų59.231%0.31331%0.308SS..Hα-helixtrans-54-34.7178.6-69170.5-169.300113F24 Q169 K170 C175F24-E173 VanDerWaalsContact CE1-O 3.29Å; F24-E173 WeakPolarHBondContact CE1-O 3.32Å; Q169-E173 HydrophobicContact CG-CG 4.49Å; Q169-E173 WeakPolarHBondContact CG-OE1 3.47Å; Q169-E173 PolarHBondContact NE2-OE1 3.23Å; Q169-E173 PolarHBondContact O-N 2.95Å; K170-E173 WeakPolarHBondContact CD-OE2 3.21Å; K170-E173 IonicContact NZ-OE1 2.69Å; K170-E173 PolarHBondContact NZ-OE1 2.92Å; K170-E173 IonicContact NZ-OE2 3.8Å; K170-E173 PolarHBondContact NZ-OE2 2.87Å; K170-E173 PolarHBondContact O-N 2.97Å; E173-C175 VanDerWaalsContact C-N 3.32Å; E173-C175 PolarHBondContact O-N 2.98Å
174L98.4Very high98Very high5 Ų562.5 Ų62.53%0.02633%0.328CS..THydrogen-bonded Turntrans-81.3-0.4176.5-64.6169.6000115F24 I122 V131 Y133 K170 T172 L176F24-L174 HydrophobicContact CB-CD2 4.22Å; F24-L174 HydrophobicContact CD1-CD2 4.34Å; F24-L174 HydrophobicContact CD2-CD2 3.64Å; F24-L174 HydrophobicContact CE2-CD2 4.02Å; F24-L174 HydrophobicContact CG-CD2 3.83Å; F24-L174 WeakPolarHBondContact CZ-O 3.38Å; I122-L174 HydrophobicContact CD1-CD2 3.86Å; I122-L174 HydrophobicContact CG1-CD1 4Å; I122-L174 HydrophobicContact CG1-CD2 3.99Å; I122-L174 HydrophobicContact CG2-CD1 4.25Å; I122-L174 HydrophobicContact CG2-CD2 4.32Å; I122-L174 HydrophobicContact CG2-CG 4.41Å; V131-L174 HydrophobicContact CG1-CD1 4.09Å; Y133-L174 HydrophobicContact CD2-CD1 4.26Å; Y133-L174 HydrophobicContact CD2-CD2 4.1Å; Y133-L174 HydrophobicContact CG-CD2 4.11Å; K170-L174 VanDerWaalsContact O-CG 3.26Å; K170-L174 WeakPolarHBondContact O-CG 3.18Å; K170-L174 PolarHBondContact O-N 2.93Å; T172-L174 PolarHBondContact O-N 3.22Å; T172-L174 VanDerWaalsContact O-N 3.12Å; L174-L176 HydrophobicContact CB-CB 4.43Å; L174-L176 HydrophobicContact CB-CD1 4.24Å; L174-L176 HydrophobicContact CB-CG 4.15Å; L174-L176 WeakPolarHBondContact O-CG 3.43Å; L174-L176 PolarHBondContact O-N 2.85Å
175C98.1Very high97.9Very high24 Ų2460.2 Ų60.216%0.16232%0.318CS..THydrogen-bonded Turntrans6131.2-173.2-47.90000114.4Q17 C19 K171 T172 E173 K179Q17-C175 VanDerWaalsContact NE2-CA 3.33Å; Q17-C175 PolarHBondContact NE2-SG 3.18Å; C19-C175 WeakPolarHBondContact CA-SG 2.95Å; C19-C175 HydrophobicContact CB-CB 3.87Å; C19-C175 WeakPolarHBondContact CB-SG 3.4Å; C19-C175 WeakPolarHBondContact SG-CB 3.48Å; C19-C175 CovalentContact SG-SG 2.02Å; C19-C175 PolarHBondContact SG-SG 2.97Å; K171-C175 PolarHBondContact O-N 2.84Å; T172-C175 PolarHBondContact O-N 2.94Å; E173-C175 VanDerWaalsContact C-N 3.32Å; E173-C175 PolarHBondContact O-N 2.98Å; C175-K179 PolarHBondContact O-NZ 2.98Å
176L98.4Very high97.8Very high5 Ų561.9 Ų61.93%0.02632%0.317CS..  trans-120.19-177.6-61.5-178.3000113.8K45 Y133 K171 L174 G178 K179 Y180K45-L176 HydrophobicContact CD-CD1 4.5Å; K45-L176 HydrophobicContact CD-CD2 4.16Å; K45-L176 HydrophobicContact CG-CD1 4.47Å; K45-L176 HydrophobicContact CG-CD2 4.24Å; Y133-L176 HydrophobicContact CD2-CD1 4.05Å; Y133-L176 HydrophobicContact CE2-CD1 4.04Å; K171-L176 CarbonylContact O-C 3.59Å; K171-L176 WeakPolarHBondContact O-CA 3.25Å; K171-L176 PolarHBondContact O-N 2.57Å; L174-L176 HydrophobicContact CB-CB 4.43Å; L174-L176 HydrophobicContact CB-CD1 4.24Å; L174-L176 HydrophobicContact CB-CG 4.15Å; L174-L176 WeakPolarHBondContact O-CG 3.43Å; L174-L176 PolarHBondContact O-N 2.85Å; L176-G178 PolarHBondContact O-N 3.03Å; L176-K179 HydrophobicContact CD2-CD 3.89Å; L176-K179 WeakPolarHBondContact O-CB 3.3Å; L176-K179 PolarHBondContact O-N 3.29Å; L176-Y180 HydrophobicContact CB-CD2 4.34Å; L176-Y180 HydrophobicContact CB-CE2 3.46Å; L176-Y180 VanDerWaalsContact CB-CE2 3.46Å; L176-Y180 HydrophobicContact CD1-CE2 4.26Å; L176-Y180 VanDerWaalsContact O-CD2 3.28Å; L176-Y180 WeakPolarHBondContact O-CD2 3.24Å; L176-Y180 WeakPolarHBondContact O-CE2 3.14Å
177L97.8Very high97.5Very high96 Ų9660 Ų6050%0.50331%0.313SS..THydrogen-bonded Turntrans-56.6134.7175-17368000110.4T168 K171 K179T168-L177 HydrophobicContact CG2-CD1 3.82Å; K171-L177 HydrophobicContact CB-CD1 4.33Å; K171-L177 PolarHBondContact O-N 3.33Å; L177-K179 PolarHBondContact O-N 3.27Å
178G97.7Very high97.3Very high78 Ų7862.5 Ų62.580%0.80432%0.323SS*.THydrogen-bonded Turntrans75.5-5.7-17700000115.6L176L176-G178 PolarHBondContact O-N 3.03Å
179K98.3Very high96.9Very high124 Ų12460.6 Ų60.654%0.53931%0.312SS..  trans-94.3-2.9179.8-56.9-175.2-175.1161.50114.3K45 C175 L176 L177K45-K179 HydrophobicContact CG-CB 3.93Å; C175-K179 PolarHBondContact O-NZ 2.98Å; L176-K179 HydrophobicContact CD2-CD 3.89Å; L176-K179 WeakPolarHBondContact O-CB 3.3Å; L176-K179 PolarHBondContact O-N 3.29Å; L177-K179 PolarHBondContact O-N 3.27Å
180Y98.5Very high96.3Very high35 Ų3563.6 Ų63.614%0.13733%0.327CS..  trans-91.5141.2179.6-69.4-111000111K44 K45 S149 V151 K171 L176K44-Y180 VanDerWaalsContact C-CD1 3.48Å; K44-Y180 CarbonylContact O-C 3.58Å; K44-Y180 VanDerWaalsContact O-CA 3.24Å; K44-Y180 WeakPolarHBondContact O-CA 3.47Å; K45-Y180 HydrophobicContact CB-CD1 4.26Å; K45-Y180 HydrophobicContact CB-CD2 4.31Å; K45-Y180 HydrophobicContact CB-CE1 4.25Å; K45-Y180 HydrophobicContact CB-CE2 4.31Å; K45-Y180 HydrophobicContact CB-CG 4.29Å; S149-Y180 WeakPolarHBondContact CB-OH 3.46Å; S149-Y180 VanDerWaalsContact OG-CE1 3.24Å; S149-Y180 WeakPolarHBondContact OG-CE1 3.46Å; S149-Y180 VanDerWaalsContact OG-CZ 3.26Å; S149-Y180 PolarHBondContact OG-OH 2.6Å; V151-Y180 HydrophobicContact CG2-CD1 4.05Å; V151-Y180 HydrophobicContact CG2-CE1 3.85Å; K171-Y180 HydrophobicContact CB-CE2 4Å; K171-Y180 HydrophobicContact CD-CD2 3.71Å; K171-Y180 HydrophobicContact CD-CE2 3.81Å; K171-Y180 HydrophobicContact CD-CG 4.14Å; K171-Y180 HydrophobicContact CG-CD2 3.89Å; K171-Y180 HydrophobicContact CG-CE1 4.48Å; K171-Y180 HydrophobicContact CG-CE2 3.43Å; K171-Y180 VanDerWaalsContact CG-CE2 3.43Å; L176-Y180 HydrophobicContact CB-CD2 4.34Å; L176-Y180 HydrophobicContact CB-CE2 3.46Å; L176-Y180 VanDerWaalsContact CB-CE2 3.46Å; L176-Y180 HydrophobicContact CD1-CE2 4.26Å; L176-Y180 VanDerWaalsContact O-CD2 3.28Å; L176-Y180 WeakPolarHBondContact O-CD2 3.24Å; L176-Y180 WeakPolarHBondContact O-CE2 3.14Å
181R97.9Very high95.3Very high93 Ų9366.9 Ų66.935%0.35135%0.353SS..EExtended strand (participates in β ladder)trans-108.2157164.964.5-179.7-178.393.2-23.9111.1G43 K44 D46 L53G43-R181 CarbonylContact C-O 3.44Å; G43-R181 WeakPolarHBondContact CA-O 3.27Å; K44-R181 HydrophobicContact CG-CG 4.3Å; K44-R181 PolarHBondContact N-O 2.95Å; K44-R181 VanDerWaalsContact NZ-CZ 3.33Å; K44-R181 PolarHBondContact O-N 2.67Å; D46-R181 IonicContact OD1-NE 3.02Å; D46-R181 IonicContact OD2-CZ 3.57Å; D46-R181 IonicContact OD2-NE 3.38Å; D46-R181 PolarHBondContact OD2-NE 2.82Å; D46-R181 IonicContact OD2-NH2 2.77Å; D46-R181 PolarHBondContact OD2-NH2 2.91Å; L53-R181 PolarHBondContact O-NH1 2.84Å; L53-R181 PolarHBondContact O-NH2 3.33Å
182R97.2Very high93.8Very high187 Ų18766.2 Ų66.271%0.70635%0.354SS*.EExtended strand (participates in β ladder)trans-68.1146.6173.9-169173.2-177.8166.92.1110.3
183V97.8Very high91.6Very high4 Ų466.9 Ų66.92%0.02437%0.369CS..  trans-106.2123.9170.7173.90000108.3A41 V42 K44 D54 V56A41-V183 HydrophobicContact CB-CB 4.49Å; A41-V183 HydrophobicContact CB-CG1 4.25Å; A41-V183 HydrophobicContact CB-CG2 4.37Å; A41-V183 WeakPolarHBondContact O-CB 3.49Å; A41-V183 WeakPolarHBondContact O-CG1 3.45Å; V42-V183 PolarHBondContact O-N 2.87Å; V42-V183 VanDerWaalsContact O-N 3.09Å; K44-V183 HydrophobicContact CB-CG2 4.07Å; K44-V183 HydrophobicContact CD-CG2 3.62Å; K44-V183 HydrophobicContact CG-CG2 3.66Å; D54-V183 HydrophobicContact CB-CG1 4.43Å; V56-V183 HydrophobicContact CB-CG1 4.46Å
184T96.6Very high89.4Confident72 Ų7271.5 Ų71.544%0.44240%0.396SS..  trans-88.3142.1-179.6-57.90000110.4N55 N186N55-T184 WeakPolarHBondContact CA-O 3.44Å; N55-T184 PolarHBondContact N-O 2.96Å; T184-N186 HydrophobicContact CG2-CB 4.2Å
185H96.3Very high87.1Confident53 Ų5373.7 Ų73.725%0.24542%0.415CS..  trans-119106.8169.1-68.7-88.5000107.9Y40 A41 V56Y40-H185 AromaticContact CD1-CE1 3.97Å; A41-H185 PolarHBondContact O-NE2 2.81Å; V56-H185 PolarHBondContact O-CE1 2.83Å; V56-H185 VanDerWaalsContact O-CE1 3.31Å
186N94.6Very high84.8Confident105 Ų10580.6 Ų80.656%0.56145%0.445SS*.  trans-126.611.7-176.466-1.5000112.8N55 T184 F188N55-N186 PolarHBondContact ND2-OD1 2.73Å; N55-N186 PolarHBondContact OD1-N 2.78Å; N55-N186 PolarHBondContact OD1-OD1 2.9Å; N55-N186 VanDerWaalsContact OD1-OD1 3.04Å; T184-N186 HydrophobicContact CG2-CB 4.2Å; N186-F188 VanDerWaalsContact C-N 3.31Å; N186-F188 PolarHBondContact O-N 2.81Å; N186-F188 WeakPolarHBondContact OD1-CB 3.47Å; N186-F188 PolarHBondContact OD1-N 3.49Å
187G92.3Very high82.5Confident22 Ų2283 Ų8323%0.22746%0.461CS..SBendtrans78.39.6177.400000114.3N55 C189 E190 S191N55-G187 PolarHBondContact OD1-N 3.14Å; G187-C189 VanDerWaalsContact C-N 3.29Å; G187-C189 PolarHBondContact O-N 3.01Å; G187-E190 WeakPolarHBondContact O-CB 3.49Å; G187-E190 PolarHBondContact O-N 3.32Å; G187-S191 PolarHBondContact O-N 3.49Å; G187-S191 PolarHBondContact O-OG 3.01Å
188F93Very high80.1Confident52 Ų5283.2 Ų83.223%0.22847%0.468CS..Hα-helixtrans-50.8-50.7-180179.2-89.2000111.4R75 E83 N186 E190 S191 S192R75-F188 HydrophobicContact CB-CD1 3.92Å; R75-F188 HydrophobicContact CB-CE1 4.18Å; R75-F188 HydrophobicContact CG-CD1 3.71Å; R75-F188 HydrophobicContact CG-CE1 3.54Å; R75-F188 HydrophobicContact CG-CG 4.36Å; R75-F188 HydrophobicContact CG-CZ 4.05Å; E83-F188 HydrophobicContact CB-CZ 4.25Å; N186-F188 VanDerWaalsContact C-N 3.31Å; N186-F188 PolarHBondContact O-N 2.81Å; N186-F188 WeakPolarHBondContact OD1-CB 3.47Å; N186-F188 PolarHBondContact OD1-N 3.49Å; F188-E190 VanDerWaalsContact C-N 3.26Å; F188-E190 PolarHBondContact O-N 2.97Å; F188-S191 PolarHBondContact O-N 3.31Å; F188-S191 PolarHBondContact O-OG 2.87Å; F188-S192 VanDerWaalsContact O-CB 3.3Å; F188-S192 WeakPolarHBondContact O-CB 3.34Å; F188-S192 PolarHBondContact O-N 3.12Å; F188-S192 PolarHBondContact O-OG 2.9Å
189C90.6Very high77.4Confident25 Ų2592.2 Ų92.217%0.16949%0.489CS..Hα-helixtrans-67.6-18.7-179.7-860000115N55 G74 C85 G187 S192N55-C189 HydrophobicContact CB-CB 4.43Å; G74-C189 VanDerWaalsContact C-SG 3.57Å; C85-C189 HydrophobicContact CB-CB 3.94Å; C85-C189 WeakPolarHBondContact CB-SG 3.37Å; C85-C189 WeakPolarHBondContact SG-CB 3.15Å; C85-C189 CovalentContact SG-SG 2.04Å; C85-C189 PolarHBondContact SG-SG 3.17Å; G187-C189 VanDerWaalsContact C-N 3.29Å; G187-C189 PolarHBondContact O-N 3.01Å; C189-S192 WeakPolarHBondContact CA-OG 3.36Å
190E86.4Confident76.4Confident174 Ų17490.7 Ų90.781%0.81349%0.487SS*.Hα-helixtrans-84.2-37.8175.5-61.7173-178.100110.6G187 F188G187-E190 WeakPolarHBondContact O-CB 3.49Å; G187-E190 PolarHBondContact O-N 3.32Å; F188-E190 VanDerWaalsContact C-N 3.26Å; F188-E190 PolarHBondContact O-N 2.97Å
191S77.2Confident75.2Confident99 Ų9993.6 Ų93.669%0.69251%0.505SS*.Hα-helixtrans-78.4-26.317864.80000114.6G187 F188 G193G187-S191 PolarHBondContact O-N 3.49Å; G187-S191 PolarHBondContact O-OG 3.01Å; F188-S191 PolarHBondContact O-N 3.31Å; F188-S191 PolarHBondContact O-OG 2.87Å; S191-G193 VanDerWaalsContact C-N 3.27Å; S191-G193 PolarHBondContact O-N 3.35Å
192S66.4Low74Confident26 Ų2693.6 Ų93.618%0.18251%0.514CS..THydrogen-bonded Turntrans-90.622.9-172.550.20000113.9F188 C189 N194 A195F188-S192 VanDerWaalsContact O-CB 3.3Å; F188-S192 WeakPolarHBondContact O-CB 3.34Å; F188-S192 PolarHBondContact O-N 3.12Å; F188-S192 PolarHBondContact O-OG 2.9Å; C189-S192 WeakPolarHBondContact CA-OG 3.36Å; S192-N194 PolarHBondContact O-N 2.88Å; S192-A195 PolarHBondContact O-N 2.96Å
193G52.8Low72.6Confident59 Ų5988.1 Ų88.161%0.60850%0.502SS*.THydrogen-bonded Turntrans-44.2113.2-18000000112.4S191S191-G193 VanDerWaalsContact C-N 3.27Å; S191-G193 PolarHBondContact O-N 3.35Å
194N51.4Low71Confident163 Ų16393.4 Ų93.487%0.87253%0.532SS*.THydrogen-bonded Turntrans61.843.2172.5-53.2-23.1000116.4S192 E196S192-N194 PolarHBondContact O-N 2.88Å; N194-E196 PolarHBondContact O-N 2.61Å
195A49.3Very low69.3Low52 Ų5294.8 Ų94.843%0.4354%0.538SS..  trans-67.198165.300000110.3S192S192-A195 PolarHBondContact O-N 2.96Å
196E49.7Very low67.4Low169 Ų16997.8 Ų97.879%0.7956%0.559SS**PPolyproline II helixtrans-62.1153167.1-81.4-179.7159.500110.8N194N194-E196 PolarHBondContact O-N 2.61Å
197P50.5Low65.3Low56 Ų5697.2 Ų97.236%0.36456%0.559SS.*PPolyproline II helixtrans-55139.6173.9-10.317.5000111.2W82 Y111 Q199W82-P197 HydrophobicContact CE3-CB 4.34Å; W82-P197 HydrophobicContact CH2-CB 3.4Å; W82-P197 HydrophobicContact CH2-CG 3.46Å; W82-P197 VanDerWaalsContact CH2-CG 3.46Å; W82-P197 HydrophobicContact CZ2-CB 3.96Å; W82-P197 HydrophobicContact CZ2-CG 4.24Å; W82-P197 HydrophobicContact CZ3-CB 3.58Å; W82-P197 HydrophobicContact CZ3-CG 3.92Å; Y111-P197 HydrophobicContact CE1-CG 3.97Å; P197-Q199 PolarHBondContact O-N 3.29Å
198P48.3Very low63Low99 Ų99103.5 Ų103.564%0.64359%0.587SS**PPolyproline II helixtrans-58.1129.4162.924.1-29000108.7
199Q41Very low60.3Low268 Ų268108.2 Ų108.2100%1.25262%0.619SS**  trans-61.50176.2-72.5-175.3-18.200112.3P197P197-Q199 PolarHBondContact O-N 3.29Å

Retrieved 199 of 199 residues in 1762.8 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).