A0A096N6X4_PAPAN Loading...

Peroxynitrite isomerase THAP4

Heme-binding protein able to scavenge peroxynitrite and to protect free L-tyrosine against peroxynitrite-mediated nitration, by acting as a peroxynitrite isomerase that converts peroxynitrite to nitrate. Therefore, this protein likely plays a role in peroxynitrite sensing and in the detoxification of reactive nitrogen and oxygen species (RNS and ROS, respectively). Is able to bind nitric oxide (NO) in vitro, but may act as a sensor of peroxynitrite levels in vivo, possibly modulating the transcriptional activity residing in the N-terminal region.

AlphaFold DB (A0A2K5VZZ8), UniProt , Accession A0A096N6X4, Species PAPAN (Papio anubis, Olive baboon), Gene THAP4, Length 577 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
1M57.5Low79.3Confident210 Ų21066.8 Ų66.8100%1.03439%0.39SS*.  0131.40179.4-176.4-75.300107.9
2V72.9Confident79.5Confident94 Ų9464.5 Ų64.557%0.5738%0.375SS*.  trans-86.1123.5-179.9177.40000109.7R13V2-R13 HydrophobicContact CG1-CB 4.1Å
3I81.2Confident79.6Confident38 Ų3871 Ų7120%0.19539%0.389CS..  trans-71.1135.1172.7-64.7-179.4000109.6R13 Q14 F24 F54I3-R13 CarbonylContact O-C 3.53Å; I3-R13 VanDerWaalsContact O-CA 3.29Å; I3-R13 WeakPolarHBondContact O-CA 3.27Å; I3-Q14 HydrophobicContact CB-CB 4.01Å; I3-Q14 VanDerWaalsContact CD1-OE1 3.32Å; I3-Q14 PolarHBondContact O-N 3.49Å; I3-F24 HydrophobicContact CG2-CB 4Å; I3-F24 HydrophobicContact CG2-CD1 3.6Å; I3-F24 HydrophobicContact CG2-CD2 4.44Å; I3-F24 HydrophobicContact CG2-CE1 4.18Å; I3-F24 HydrophobicContact CG2-CG 3.76Å; I3-F54 HydrophobicContact CD1-CD1 4.42Å; I3-F54 HydrophobicContact CD1-CD2 4.38Å; I3-F54 HydrophobicContact CD1-CE1 3.87Å; I3-F54 HydrophobicContact CD1-CE2 3.85Å; I3-F54 HydrophobicContact CD1-CZ 3.57Å; I3-F54 HydrophobicContact CG1-CD2 4.34Å; I3-F54 HydrophobicContact CG1-CE2 3.95Å; I3-F54 HydrophobicContact CG1-CZ 4.19Å; I3-F54 HydrophobicContact CG2-CB 3.96Å; I3-F54 HydrophobicContact CG2-CD1 4.25Å; I3-F54 HydrophobicContact CG2-CD2 3.58Å; I3-F54 HydrophobicContact CG2-CE2 4.07Å; I3-F54 HydrophobicContact CG2-CG 3.69Å
4C85Confident79.2Confident60 Ų6073.6 Ų73.641%0.40540%0.397SS..BIsolated β-bridgetrans-128.5154.2173.161.80000111.2R13C4-R13 HydrophobicContact CB-CG 3.92Å
5C86.2Confident78.4Confident11 Ų1174.3 Ų74.37%0.07443%0.429CS..BIsolated β-bridgetrans-68.3139.8172.1-164.90000111.3C10 N12 C56 H59C5-C10 HydrophobicContact CB-CB 3.9Å; C5-C10 WeakPolarHBondContact CB-SG 3.41Å; C5-C10 VanDerWaalsContact SG-SG 3.66Å; C5-N12 PolarHBondContact N-O 2.77Å; C5-C56 HydrophobicContact CB-CB 4.15Å; C5-C56 PolarHBondContact SG-N 3.48Å; C5-H59 VanDerWaalsContact SG-CD2 3.55Å; C5-H59 PolarHBondContact SG-NE2 2.97Å
6A86.8Confident76.7Confident13 Ų1381.4 Ų81.411%0.10745%0.453CS..  trans-84.5-15.7176.900000114.1F27 R44 W47 F54 L55A6-F27 HydrophobicContact CB-CE2 4.03Å; A6-F27 HydrophobicContact CB-CZ 4.25Å; A6-R44 PolarHBondContact O-NH1 2.83Å; A6-W47 HydrophobicContact CB-CH2 3.62Å; A6-W47 HydrophobicContact CB-CZ2 3.77Å; A6-F54 WeakPolarHBondContact CB-O 3.36Å; A6-F54 PolarHBondContact N-O 2.8Å; A6-L55 HydrophobicContact CB-CD2 4.24Å
7A84.3Confident75.2Confident4 Ų480.8 Ų80.83%0.03347%0.47CS..SBendtrans-60.3144.1-178.600000112.3C10 L55 H59 F85A7-C10 HydrophobicContact CB-CB 3.88Å; A7-C10 PolarHBondContact O-N 3.14Å; A7-L55 HydrophobicContact CB-CD2 3.99Å; A7-H59 VanDerWaalsContact CB-CE1 3.49Å; A7-H59 WeakPolarHBondContact CB-CE1 3.45Å; A7-H59 VanDerWaalsContact CB-NE2 3.29Å; A7-H59 WeakPolarHBondContact CB-NE2 3.27Å; A7-F85 HydrophobicContact CB-CD1 4.22Å; A7-F85 HydrophobicContact CB-CE1 3.74Å
8V79.4Confident74Confident52 Ų5286.7 Ų86.732%0.31549%0.492SS..THydrogen-bonded Turntrans-61140.3171.8-174.50000109.1C10 R44V8-C10 PolarHBondContact O-N 3.15Å; V8-R44 HydrophobicContact CG2-CB 4.27Å; V8-R44 HydrophobicContact CG2-CG 4.3Å
9N76.5Confident73Confident127 Ų12793.1 Ų93.168%0.67951%0.514SS*.THydrogen-bonded Turntrans60.93-177.4-55.9-24.4000117.1
10C82.4Confident72.1Confident31 Ų3198.1 Ų98.121%0.20952%0.524CS..  trans-86.1124.6174.5-170.50000111.7C5 A7 V8C5-C10 HydrophobicContact CB-CB 3.9Å; C5-C10 WeakPolarHBondContact CB-SG 3.41Å; C5-C10 VanDerWaalsContact SG-SG 3.66Å; A7-C10 HydrophobicContact CB-CB 3.88Å; A7-C10 PolarHBondContact O-N 3.14Å; V8-C10 PolarHBondContact O-N 3.15Å
11S79.8Confident71.9Confident95 Ų9598.2 Ų98.266%0.66454%0.54SS*.  trans-97.2-3178.756.90000114.2R13S11-R13 PolarHBondContact O-N 3.13Å
12N82Confident72.7Confident39 Ų3989.9 Ų89.921%0.20950%0.5CS..  trans-62.8130.1-173-70.3-19.6000112.7C5 F24 C56 E58C5-N12 PolarHBondContact N-O 2.77Å; N12-F24 HydrophobicContact CB-CZ 4.39Å; N12-C56 HydrophobicContact CB-CB 4.22Å; N12-C56 PolarHBondContact ND2-SG 2.8Å; N12-E58 PolarHBondContact ND2-OE2 3.21Å
13R81.4Confident73.1Confident149 Ų14986.5 Ų86.556%0.56248%0.481SS*.BIsolated β-bridgetrans-138.2142.1-177.5-68.1169.2-169-103.60.3110.2V2 I3 C4 S11 G15V2-R13 HydrophobicContact CG1-CB 4.1Å; I3-R13 CarbonylContact O-C 3.53Å; I3-R13 VanDerWaalsContact O-CA 3.29Å; I3-R13 WeakPolarHBondContact O-CA 3.27Å; C4-R13 HydrophobicContact CB-CG 3.92Å; S11-R13 PolarHBondContact O-N 3.13Å; R13-G15 PolarHBondContact O-N 3.2Å
14Q74.1Confident73.3Confident108 Ų10886.6 Ų86.651%0.50548%0.48SS..THydrogen-bonded Turntrans-65.4132.6177-170.5-178.821.200110.4I3 F24I3-Q14 HydrophobicContact CB-CB 4.01Å; I3-Q14 VanDerWaalsContact CD1-OE1 3.32Å; I3-Q14 PolarHBondContact O-N 3.49Å; Q14-F24 HydrophobicContact CB-CD2 4.36Å; Q14-F24 HydrophobicContact CB-CE2 4Å
15G66.3Low73.3Confident84 Ų8484.9 Ų84.987%0.86647%0.466SS*.THydrogen-bonded Turntrans88.410.6173.900000117R13R13-G15 PolarHBondContact O-N 3.2Å
16K51.3Low73.4Confident187 Ų18792.6 Ų92.681%0.81349%0.493SS*.  trans-113.295.1176.6-167-179.6-179.7-1790114.1
17G51.5Low73.5Confident72 Ų7292.4 Ų92.474%0.74249%0.49SS*.  trans87.7142154.700000116.5
18E53.3Low73.5Confident187 Ų18793.2 Ų93.287%0.87450%0.495SS*.SBendtrans-70.7129.3177.1-61.2160.7102.300111.8
19K54.2Low73.8Confident208 Ų20894.7 Ų94.790%0.90450%0.501SS*.SBendtrans163.9-10.1139-90.4158.6-175.3174.30113.9
20R56.3Low74Confident192 Ų19299.1 Ų99.173%0.72551%0.514SS*.  trans-141.4123.6168-66.9-173.3-178.9169.63.2111.7V22 E58R20-V22 VanDerWaalsContact C-N 3.32Å; R20-V22 HydrophobicContact CB-CG2 3.94Å; R20-V22 PolarHBondContact O-N 3.25Å; R20-E58 IonicContact CZ-OE1 3.84Å; R20-E58 IonicContact NH1-OE1 2.81Å; R20-E58 PolarHBondContact NH1-OE1 2.8Å
21A66.7Low74.1Confident102 Ų102100.8 Ų100.884%0.84352%0.521SS*.  trans-75.682.8170.600000110.1
22V75.5Confident74.3Confident34 Ų34100.1 Ų100.121%0.20652%0.516CS..  trans-85.6116.6179.9177.50000109.9R20 C56 E58R20-V22 VanDerWaalsContact C-N 3.32Å; R20-V22 HydrophobicContact CB-CG2 3.94Å; R20-V22 PolarHBondContact O-N 3.25Å; V22-C56 HydrophobicContact CG1-CB 3.57Å; V22-E58 HydrophobicContact CG2-CG 4.32Å
23S81.4Confident74.5Confident23 Ų23106.8 Ų106.816%0.16154%0.543CS..  trans-83.9153.1175.953.70000111.9H25 C56 S57S23-H25 PolarHBondContact OG-CE1 3.36Å; S23-H25 PolarHBondContact OG-NE2 3.26Å; S23-C56 CarbonylContact O-C 3.46Å; S23-C56 WeakPolarHBondContact O-CA 3.33Å; S23-S57 PolarHBondContact N-OG 3.29Å; S23-S57 PolarHBondContact O-N 2.84Å; S23-S57 WeakPolarHBondContact OG-CB 3.43Å
24F84.4Confident74.6Confident41 Ų41101.2 Ų101.218%0.1852%0.522CS..EExtended strand (participates in β ladder)trans-116.8128.2-179-69.6-91.9000110.9I3 N12 Q14 F54 C56I3-F24 HydrophobicContact CG2-CB 4Å; I3-F24 HydrophobicContact CG2-CD1 3.6Å; I3-F24 HydrophobicContact CG2-CD2 4.44Å; I3-F24 HydrophobicContact CG2-CE1 4.18Å; I3-F24 HydrophobicContact CG2-CG 3.76Å; N12-F24 HydrophobicContact CB-CZ 4.39Å; Q14-F24 HydrophobicContact CB-CD2 4.36Å; Q14-F24 HydrophobicContact CB-CE2 4Å; F24-F54 HydrophobicContact CB-CB 4.24Å; F24-F54 HydrophobicContact CB-CD1 4.11Å; F24-F54 HydrophobicContact CB-CG 4.45Å; F24-F54 HydrophobicContact CD1-CB 4.31Å; F24-C56 HydrophobicContact CD1-CB 4.15Å; F24-C56 HydrophobicContact CE1-CB 3.92Å; F24-C56 HydrophobicContact CZ-CB 4.48Å
25H86.4Confident75.2Confident23 Ų2397.5 Ų97.511%0.10651%0.505CS..EExtended strand (participates in β ladder)trans-117.7129.2-172.6-51.3-68.8000110.3S23 W38 F54 L55 F65 R74 L76S23-H25 PolarHBondContact OG-CE1 3.36Å; S23-H25 PolarHBondContact OG-NE2 3.26Å; H25-W38 HydrophobicContact CB-CH2 4.26Å; H25-F54 CarbonylContact O-C 3.59Å; H25-F54 VanDerWaalsContact O-CA 3.25Å; H25-F54 WeakPolarHBondContact O-CA 3.49Å; H25-L55 PolarHBondContact N-O 2.96Å; H25-L55 PolarHBondContact O-N 3.1Å; H25-F65 AromaticContact NE2-CE1 3.72Å; H25-R74 PolarHBondContact CE1-O 3.1Å; H25-L76 HydrophobicContact CB-CD1 3.6Å
26R87.9Confident76.1Confident174 Ų17497.6 Ų97.666%0.65749%0.485SS*.EExtended strand (participates in β ladder)trans-69.3150176.9-68.8179.6179.71512.4110.6W38 F54R26-W38 WeakPolarHBondContact O-CH2 3.35Å; R26-W38 WeakPolarHBondContact O-CZ3 3.36Å; R26-F54 HydrophobicContact CG-CD1 3.73Å; R26-F54 HydrophobicContact CG-CE1 3.34Å; R26-F54 HydrophobicContact CG-CZ 4Å
27F88.2Confident77.8Confident9 Ų993.2 Ų93.24%0.03947%0.468CS..  trans-63.2143.1170.2-77.4-104.9000110.7A6 L29 L35 W38 V42 W47 P49 S53 L55A6-F27 HydrophobicContact CB-CE2 4.03Å; A6-F27 HydrophobicContact CB-CZ 4.25Å; F27-L29 HydrophobicContact CB-CD2 4.19Å; F27-L29 PolarHBondContact O-N 3.33Å; F27-L35 HydrophobicContact CB-CD1 3.98Å; F27-L35 HydrophobicContact CD1-CD1 4.06Å; F27-W38 HydrophobicContact CD1-CB 4.24Å; F27-W38 AromaticContact CD1-CE3 3.82Å; F27-W38 HydrophobicContact CD1-CE3 3.82Å; F27-W38 HydrophobicContact CE1-CB 4.26Å; F27-W38 HydrophobicContact CE1-CE3 4.13Å; F27-W38 HydrophobicContact CG-CE3 4.08Å; F27-W38 HydrophobicContact CG-CZ3 4.47Å; F27-V42 HydrophobicContact CE1-CG2 4.32Å; F27-V42 HydrophobicContact CZ-CG2 4.19Å; F27-W47 HydrophobicContact CE1-CH2 4.34Å; F27-W47 HydrophobicContact CE1-CZ3 4.19Å; F27-W47 AromaticContact CE2-CH2 3.84Å; F27-W47 HydrophobicContact CE2-CH2 3.84Å; F27-W47 HydrophobicContact CE2-CZ3 4.47Å; F27-W47 AromaticContact CZ-CH2 3.69Å; F27-W47 HydrophobicContact CZ-CH2 3.69Å; F27-W47 AromaticContact CZ-CZ3 3.88Å; F27-W47 HydrophobicContact CZ-CZ3 3.88Å; F27-P49 HydrophobicContact CB-CB 3.99Å; F27-P49 HydrophobicContact CD1-CB 3.64Å; F27-P49 HydrophobicContact CD1-CG 4.15Å; F27-P49 HydrophobicContact CD2-CB 4.04Å; F27-P49 HydrophobicContact CE1-CB 4.09Å; F27-P49 HydrophobicContact CE2-CB 4.47Å; F27-P49 HydrophobicContact CG-CB 3.61Å; F27-P49 HydrophobicContact CG-CG 4.45Å; F27-P49 HydrophobicContact CZ-CB 4.48Å; F27-S53 WeakPolarHBondContact CD2-O 3.31Å; F27-L55 HydrophobicContact CE1-CD1 4.35Å; F27-L55 HydrophobicContact CE2-CD1 4.5Å; F27-L55 HydrophobicContact CE2-CD2 4.28Å; F27-L55 HydrophobicContact CE2-CG 3.84Å; F27-L55 HydrophobicContact CZ-CD1 3.98Å; F27-L55 HydrophobicContact CZ-CD2 3.98Å; F27-L55 HydrophobicContact CZ-CG 3.71Å
28P84.9Confident79.5Confident21 Ų2190 Ų9014%0.13643%0.433CS..  trans-79.965.7-175.533.8-37.1000111.5K30 D31 R34 L35 W38P28-K30 PolarHBondContact O-N 2.85Å; P28-D31 HydrophobicContact CB-CB 4.41Å; P28-D31 PolarHBondContact O-N 3.21Å; P28-R34 HydrophobicContact CB-CG 4.44Å; P28-R34 HydrophobicContact CG-CB 4.08Å; P28-R34 HydrophobicContact CG-CG 3.88Å; P28-L35 HydrophobicContact CG-CB 4.39Å; P28-L35 HydrophobicContact CG-CD1 4.43Å; P28-W38 HydrophobicContact CG-CD2 4.2Å; P28-W38 HydrophobicContact CG-CG 4.38Å
29L85.1Confident81.1Confident83 Ų8383.9 Ų83.944%0.43541%0.406SS..THydrogen-bonded Turntrans-60.4-16.4-172.7-59.8179.2000115.2F27 L35 P49 K51F27-L29 HydrophobicContact CB-CD2 4.19Å; F27-L29 PolarHBondContact O-N 3.33Å; L29-L35 HydrophobicContact CD2-CD1 4.02Å; L29-L35 HydrophobicContact CD2-CD2 4.22Å; L29-P49 HydrophobicContact CD2-CB 4.4Å; L29-P49 HydrophobicContact CD2-CG 4.17Å; L29-K51 HydrophobicContact CD1-CB 4.21Å
30K81.5Confident82.5Confident219 Ų21981.5 Ų81.595%0.95240%0.396SS*.THydrogen-bonded Turntrans-89.4-13174.7-65.8-169.6175.5-169.50113.9P28P28-K30 PolarHBondContact O-N 2.85Å
31D84.1Confident83.8Confident67 Ų6773.2 Ų73.236%0.35837%0.369SS..  trans-11894.8-179175.9-7.5000109.3P28 K33 R34 L35P28-D31 HydrophobicContact CB-CB 4.41Å; P28-D31 PolarHBondContact O-N 3.21Å; D31-K33 VanDerWaalsContact C-N 3.29Å; D31-K33 PolarHBondContact O-N 2.84Å; D31-K33 PolarHBondContact OD1-N 2.97Å; D31-K33 VanDerWaalsContact OD1-N 3.1Å; D31-R34 HydrophobicContact CB-CB 4.16Å; D31-R34 PolarHBondContact O-N 3.07Å; D31-R34 PolarHBondContact OD1-N 3.1Å; D31-R34 WeakPolarHBondContact OD2-CB 3.42Å; D31-L35 WeakPolarHBondContact O-CB 3.28Å; D31-L35 PolarHBondContact O-N 3.17Å
32S84.6Confident84.6Confident81 Ų8168.4 Ų68.457%0.56633%0.329SS*.Hα-helixtrans-58.6-38.4-178.5-176.70000112.8L35 I36S32-L35 PolarHBondContact O-N 2.88Å; S32-I36 WeakPolarHBondContact O-CD1 3.49Å; S32-I36 VanDerWaalsContact O-CG1 3.24Å; S32-I36 WeakPolarHBondContact O-CG1 3.45Å; S32-I36 PolarHBondContact O-N 2.84Å
33K85.1Confident84.5Confident178 Ų17872.5 Ų72.577%0.77435%0.345SS*.Hα-helixtrans-64.6-48.3-178.2-66.8-179.8179.6177.20110.4D31 Q37D31-K33 VanDerWaalsContact C-N 3.29Å; D31-K33 PolarHBondContact O-N 2.84Å; D31-K33 PolarHBondContact OD1-N 2.97Å; D31-K33 VanDerWaalsContact OD1-N 3.1Å; K33-Q37 WeakPolarHBondContact O-CG 3.38Å; K33-Q37 PolarHBondContact O-N 2.96Å
34R84.3Confident84.3Confident33 Ų3377 Ų7713%0.12536%0.359CS..Hα-helixtrans-71.4-34.2177.9-167.8-174.7179.7-177.22.5112.6P28 D31 Q37 W38 K77 P78 A80P28-R34 HydrophobicContact CB-CG 4.44Å; P28-R34 HydrophobicContact CG-CB 4.08Å; P28-R34 HydrophobicContact CG-CG 3.88Å; D31-R34 HydrophobicContact CB-CB 4.16Å; D31-R34 PolarHBondContact O-N 3.07Å; D31-R34 PolarHBondContact OD1-N 3.1Å; D31-R34 WeakPolarHBondContact OD2-CB 3.42Å; R34-Q37 WeakPolarHBondContact O-CB 3.29Å; R34-Q37 PolarHBondContact O-N 3.21Å; R34-W38 PolarHBondContact O-N 2.81Å; R34-K77 PolarHBondContact NH2-O 2.92Å; R34-P78 VanDerWaalsContact CD-O 3.28Å; R34-P78 WeakPolarHBondContact CD-O 3.32Å; R34-P78 PolarHBondContact NE-O 2.85Å; R34-P78 PolarHBondContact NH1-O 3.31Å; R34-P78 VanDerWaalsContact NH1-O 3.08Å; R34-A80 VanDerWaalsContact CZ-O 3.31Å; R34-A80 PolarHBondContact NE-O 3.22Å; R34-A80 PolarHBondContact NH2-O 3.19Å
35L86.4Confident83.7Confident29 Ų2981.9 Ų81.915%0.15239%0.387CS..Hα-helixtrans-62.1-43.2175.8-173.265.1000111.7F27 P28 L29 D31 S32 Q37 W38 L39 P49F27-L35 HydrophobicContact CB-CD1 3.98Å; F27-L35 HydrophobicContact CD1-CD1 4.06Å; P28-L35 HydrophobicContact CG-CB 4.39Å; P28-L35 HydrophobicContact CG-CD1 4.43Å; L29-L35 HydrophobicContact CD2-CD1 4.02Å; L29-L35 HydrophobicContact CD2-CD2 4.22Å; D31-L35 WeakPolarHBondContact O-CB 3.28Å; D31-L35 PolarHBondContact O-N 3.17Å; S32-L35 PolarHBondContact O-N 2.88Å; L35-Q37 VanDerWaalsContact C-N 3.33Å; L35-Q37 PolarHBondContact O-N 2.99Å; L35-W38 PolarHBondContact O-N 2.81Å; L35-L39 HydrophobicContact CG-CD1 4.11Å; L35-L39 WeakPolarHBondContact O-CG 3.25Å; L35-L39 PolarHBondContact O-N 2.84Å; L35-P49 HydrophobicContact CD1-CG 3.87Å
36I85.4Confident83Confident86 Ų8689.3 Ų89.344%0.44143%0.427SS..Hα-helixtrans-60.9-41.9174.6-69.8162.8000110.9S32 L39 K40S32-I36 WeakPolarHBondContact O-CD1 3.49Å; S32-I36 VanDerWaalsContact O-CG1 3.24Å; S32-I36 WeakPolarHBondContact O-CG1 3.45Å; S32-I36 PolarHBondContact O-N 2.84Å; I36-L39 PolarHBondContact O-N 2.94Å; I36-K40 HydrophobicContact CG2-CD 4.3Å; I36-K40 WeakPolarHBondContact O-CB 3.25Å; I36-K40 WeakPolarHBondContact O-CG 3.5Å; I36-K40 PolarHBondContact O-N 2.83Å
37Q85.8Confident82.8Confident96 Ų9684.6 Ų84.645%0.44941%0.41SS..Hα-helixtrans-63.1-44.5176.4-68.3170.2-29.800111.9K33 R34 L35 L39 K40 A41 V81K33-Q37 WeakPolarHBondContact O-CG 3.38Å; K33-Q37 PolarHBondContact O-N 2.96Å; R34-Q37 WeakPolarHBondContact O-CB 3.29Å; R34-Q37 PolarHBondContact O-N 3.21Å; L35-Q37 VanDerWaalsContact C-N 3.33Å; L35-Q37 PolarHBondContact O-N 2.99Å; Q37-L39 PolarHBondContact O-N 3.06Å; Q37-K40 PolarHBondContact O-N 3Å; Q37-A41 PolarHBondContact O-N 3.11Å; Q37-A41 VanDerWaalsContact O-N 3.15Å; Q37-V81 HydrophobicContact CB-CG1 3.87Å; Q37-V81 HydrophobicContact CB-CG2 3.89Å; Q37-V81 HydrophobicContact CG-CG2 4.45Å; Q37-V81 VanDerWaalsContact OE1-CG2 3.26Å
38W88.8Confident82.5Confident4 Ų489.5 Ų89.52%0.01544%0.441CS..Hα-helixtrans-63.4-39.2176.3-76.840.5000112.1H25 R26 F27 P28 R34 L35 A41 V42 L55 F60 L76 A80 P82H25-W38 HydrophobicContact CB-CH2 4.26Å; R26-W38 WeakPolarHBondContact O-CH2 3.35Å; R26-W38 WeakPolarHBondContact O-CZ3 3.36Å; F27-W38 HydrophobicContact CD1-CB 4.24Å; F27-W38 AromaticContact CD1-CE3 3.82Å; F27-W38 HydrophobicContact CD1-CE3 3.82Å; F27-W38 HydrophobicContact CE1-CB 4.26Å; F27-W38 HydrophobicContact CE1-CE3 4.13Å; F27-W38 HydrophobicContact CG-CE3 4.08Å; F27-W38 HydrophobicContact CG-CZ3 4.47Å; P28-W38 HydrophobicContact CG-CD2 4.2Å; P28-W38 HydrophobicContact CG-CG 4.38Å; R34-W38 PolarHBondContact O-N 2.81Å; L35-W38 PolarHBondContact O-N 2.81Å; W38-A41 PolarHBondContact O-N 2.66Å; W38-V42 VanDerWaalsContact O-CG2 3.28Å; W38-V42 WeakPolarHBondContact O-CG2 3.38Å; W38-V42 PolarHBondContact O-N 3.09Å; W38-L55 HydrophobicContact CD2-CD1 4.46Å; W38-L55 HydrophobicContact CE3-CD1 3.72Å; W38-L55 HydrophobicContact CE3-CG 4.45Å; W38-L55 HydrophobicContact CZ3-CD1 4.1Å; W38-L55 HydrophobicContact CZ3-CG 4.48Å; W38-F60 HydrophobicContact CE3-CZ 4.49Å; W38-F60 HydrophobicContact CH2-CE1 4.09Å; W38-F60 AromaticContact CH2-CZ 3.59Å; W38-F60 HydrophobicContact CH2-CZ 3.59Å; W38-F60 AromaticContact CZ2-CE1 3.69Å; W38-F60 HydrophobicContact CZ2-CE1 3.69Å; W38-F60 AromaticContact CZ2-CZ 3.69Å; W38-F60 HydrophobicContact CZ2-CZ 3.69Å; W38-F60 HydrophobicContact CZ3-CZ 4Å; W38-L76 HydrophobicContact CH2-CD1 3.74Å; W38-L76 HydrophobicContact CZ2-CD1 3.81Å; W38-A80 PolarHBondContact NE1-O 3.33Å; W38-P82 HydrophobicContact CB-CG 4.45Å; W38-P82 HydrophobicContact CD2-CG 4.24Å; W38-P82 HydrophobicContact CG-CG 4.1Å
39L86.8Confident82.5Confident58 Ų5889.5 Ų89.530%0.30444%0.441SS..Hα-helixtrans-68.6-42.3178-74.2166.3000112.6L35 I36 Q37 A41 V42 Q43 W47 P49L35-L39 HydrophobicContact CG-CD1 4.11Å; L35-L39 WeakPolarHBondContact O-CG 3.25Å; L35-L39 PolarHBondContact O-N 2.84Å; I36-L39 PolarHBondContact O-N 2.94Å; Q37-L39 PolarHBondContact O-N 3.06Å; L39-A41 PolarHBondContact O-N 2.7Å; L39-V42 PolarHBondContact O-N 2.93Å; L39-Q43 PolarHBondContact O-N 2.78Å; L39-W47 HydrophobicContact CD2-CE3 4.36Å; L39-W47 HydrophobicContact CD2-CZ3 4.17Å; L39-P49 HydrophobicContact CD1-CG 4.2Å; L39-P49 HydrophobicContact CD2-CG 3.92Å; L39-P49 HydrophobicContact CG-CG 4.37Å
40K83.4Confident82.5Confident159 Ų15988.8 Ų88.869%0.69144%0.439SS*.Hα-helixtrans-59.1-32172.9-77.2-177.2175.6-170.70113I36 Q37 Q43I36-K40 HydrophobicContact CG2-CD 4.3Å; I36-K40 WeakPolarHBondContact O-CB 3.25Å; I36-K40 WeakPolarHBondContact O-CG 3.5Å; I36-K40 PolarHBondContact O-N 2.83Å; Q37-K40 PolarHBondContact O-N 3Å; K40-Q43 WeakPolarHBondContact O-CG 3.5Å
41A82.9Confident82.7Confident18 Ų1884.8 Ų84.815%0.14942%0.422CS..Hα-helixtrans-81.2-35.3178.300000113.1Q37 W38 L39 Q43 P82 F85Q37-A41 PolarHBondContact O-N 3.11Å; Q37-A41 VanDerWaalsContact O-N 3.15Å; W38-A41 PolarHBondContact O-N 2.66Å; L39-A41 PolarHBondContact O-N 2.7Å; A41-Q43 VanDerWaalsContact C-N 3.32Å; A41-Q43 PolarHBondContact O-N 2.93Å; A41-P82 HydrophobicContact CB-CG 4.16Å; A41-P82 VanDerWaalsContact CB-O 3.25Å; A41-P82 WeakPolarHBondContact CB-O 3.39Å; A41-F85 HydrophobicContact CB-CD2 4.23Å; A41-F85 HydrophobicContact CB-CE2 3.58Å; A41-F85 HydrophobicContact CB-CZ 4.19Å; A41-F85 WeakPolarHBondContact O-CD2 3.43Å
42V83.3Confident82.6Confident1 Ų188.4 Ų88.41%0.00643%0.432CS..Hα-helixtrans-72.3-22.6179.6167.90000113.3F27 W38 L39 R44 W47 L55 F85F27-V42 HydrophobicContact CE1-CG2 4.32Å; F27-V42 HydrophobicContact CZ-CG2 4.19Å; W38-V42 VanDerWaalsContact O-CG2 3.28Å; W38-V42 WeakPolarHBondContact O-CG2 3.38Å; W38-V42 PolarHBondContact O-N 3.09Å; L39-V42 PolarHBondContact O-N 2.93Å; V42-R44 HydrophobicContact CG1-CB 3.95Å; V42-R44 PolarHBondContact O-N 3.02Å; V42-W47 HydrophobicContact CG1-CZ3 4.47Å; V42-L55 HydrophobicContact CG2-CD1 3.79Å; V42-L55 HydrophobicContact CG2-CD2 3.9Å; V42-L55 HydrophobicContact CG2-CG 4.42Å; V42-F85 HydrophobicContact CB-CE1 4.47Å; V42-F85 HydrophobicContact CG2-CE1 3.92Å; V42-F85 HydrophobicContact CG2-CZ 3.76Å
43Q74.7Confident82.8Confident119 Ų11985.2 Ų85.256%0.55641%0.409SS*.  trans43.458.2174.2-61.5-166.221.500113.7L39 K40 A41 L87L39-Q43 PolarHBondContact O-N 2.78Å; K40-Q43 WeakPolarHBondContact O-CG 3.5Å; A41-Q43 VanDerWaalsContact C-N 3.32Å; A41-Q43 PolarHBondContact O-N 2.93Å; Q43-L87 HydrophobicContact CB-CD1 4.44Å; Q43-L87 VanDerWaalsContact CD-CD1 3.42Å; Q43-L87 HydrophobicContact CG-CD1 4.17Å
44R77.4Confident82.9Confident118 Ų11877.5 Ų77.545%0.44538%0.376SS..  trans-124.299.2-176.7-166.1175.5-164.6119.315.5111A6 V8 V42 W47A6-R44 PolarHBondContact O-NH1 2.83Å; V8-R44 HydrophobicContact CG2-CB 4.27Å; V8-R44 HydrophobicContact CG2-CG 4.3Å; V42-R44 HydrophobicContact CG1-CB 3.95Å; V42-R44 PolarHBondContact O-N 3.02Å; R44-W47 HydrophobicContact CB-CB 4.41Å; R44-W47 HydrophobicContact CG-CB 3.89Å; R44-W47 HydrophobicContact CG-CG 4.34Å
45D70.1Confident83.1Confident143 Ų14376 Ų7677%0.76537%0.37SS*.THydrogen-bonded Turntrans-58.7145.5179.8-55.4-44.9000111.9W47D45-W47 PolarHBondContact O-N 2.86Å
46N72.2Confident83.1Confident180 Ų18074.6 Ų74.696%0.96336%0.363SS*.THydrogen-bonded Turntrans55.928.9175.4-54.2-56.5000115.1
47W83.7Confident83Confident75 Ų7571.3 Ų71.328%0.28435%0.348SS..  trans-129.1129.2179.4-178.582000112.6A6 F27 L39 V42 R44 D45 P49 S53A6-W47 HydrophobicContact CB-CH2 3.62Å; A6-W47 HydrophobicContact CB-CZ2 3.77Å; F27-W47 HydrophobicContact CE1-CH2 4.34Å; F27-W47 HydrophobicContact CE1-CZ3 4.19Å; F27-W47 AromaticContact CE2-CH2 3.84Å; F27-W47 HydrophobicContact CE2-CH2 3.84Å; F27-W47 HydrophobicContact CE2-CZ3 4.47Å; F27-W47 AromaticContact CZ-CH2 3.69Å; F27-W47 HydrophobicContact CZ-CH2 3.69Å; F27-W47 AromaticContact CZ-CZ3 3.88Å; F27-W47 HydrophobicContact CZ-CZ3 3.88Å; L39-W47 HydrophobicContact CD2-CE3 4.36Å; L39-W47 HydrophobicContact CD2-CZ3 4.17Å; V42-W47 HydrophobicContact CG1-CZ3 4.47Å; R44-W47 HydrophobicContact CB-CB 4.41Å; R44-W47 HydrophobicContact CG-CB 3.89Å; R44-W47 HydrophobicContact CG-CG 4.34Å; D45-W47 PolarHBondContact O-N 2.86Å; W47-P49 HydrophobicContact CH2-CB 3.79Å; W47-P49 HydrophobicContact CZ3-CB 3.89Å; W47-S53 WeakPolarHBondContact CZ2-OG 3.43Å
48T82.6Confident82.9Confident112 Ų11270.2 Ų70.269%0.68734%0.342SS*.  trans-107.9139.3174.449.70000111.3
49P84.8Confident82.7Confident21 Ų2170.9 Ų70.914%0.13635%0.346CS..  trans-78.2133.1-179.231.7-32.1000110.4F27 L29 L35 L39 W47F27-P49 HydrophobicContact CB-CB 3.99Å; F27-P49 HydrophobicContact CD1-CB 3.64Å; F27-P49 HydrophobicContact CD1-CG 4.15Å; F27-P49 HydrophobicContact CD2-CB 4.04Å; F27-P49 HydrophobicContact CE1-CB 4.09Å; F27-P49 HydrophobicContact CE2-CB 4.47Å; F27-P49 HydrophobicContact CG-CB 3.61Å; F27-P49 HydrophobicContact CG-CG 4.45Å; F27-P49 HydrophobicContact CZ-CB 4.48Å; L29-P49 HydrophobicContact CD2-CB 4.4Å; L29-P49 HydrophobicContact CD2-CG 4.17Å; L35-P49 HydrophobicContact CD1-CG 3.87Å; L39-P49 HydrophobicContact CD1-CG 4.2Å; L39-P49 HydrophobicContact CD2-CG 3.92Å; L39-P49 HydrophobicContact CG-CG 4.37Å; W47-P49 HydrophobicContact CH2-CB 3.79Å; W47-P49 HydrophobicContact CZ3-CB 3.89Å
50T85.8Confident82.6Confident67 Ų6768.5 Ų68.541%0.41133%0.333SS..  trans-103.9171.8178.672.40000111.3Y52 S53T50-Y52 PolarHBondContact O-N 2.89Å; T50-Y52 PolarHBondContact OG1-N 2.97Å; T50-S53 PolarHBondContact N-OG 2.92Å; T50-S53 WeakPolarHBondContact O-CB 3.27Å; T50-S53 PolarHBondContact O-N 3.5Å; T50-S53 PolarHBondContact OG1-N 2.89Å; T50-S53 PolarHBondContact OG1-OG 3.11Å
51K83.9Confident82.5Confident136 Ų13663.4 Ų63.459%0.59132%0.315SS*.THydrogen-bonded Turntrans-60.8-11.917162.9176.9173.6175.10114.5L29L29-K51 HydrophobicContact CD1-CB 4.21Å
52Y83.9Confident82Confident143 Ų14371.8 Ų71.856%0.56135%0.348SS*.THydrogen-bonded Turntrans-109.610.2175.1-52.1-67.5000113.1T50 F54T50-Y52 PolarHBondContact O-N 2.89Å; T50-Y52 PolarHBondContact OG1-N 2.97Å; Y52-F54 WeakPolarHBondContact O-CD2 3.38Å; Y52-F54 VanDerWaalsContact O-CE2 3.24Å; Y52-F54 WeakPolarHBondContact O-CE2 3.41Å
53S87.3Confident81.6Confident13 Ų1377.6 Ų77.69%0.09138%0.379CS..  trans-90136172.9-57.50000110F27 W47 T50F27-S53 WeakPolarHBondContact CD2-O 3.31Å; W47-S53 WeakPolarHBondContact CZ2-OG 3.43Å; T50-S53 PolarHBondContact N-OG 2.92Å; T50-S53 WeakPolarHBondContact O-CB 3.27Å; T50-S53 PolarHBondContact O-N 3.5Å; T50-S53 PolarHBondContact OG1-N 2.89Å; T50-S53 PolarHBondContact OG1-OG 3.11Å
54F88.1Confident81.8Confident17 Ų1772.5 Ų72.58%0.07536%0.357CS..EExtended strand (participates in β ladder)trans-135.4150.9-176.7-60.3-101.1000111.1I3 A6 F24 H25 R26 Y52I3-F54 HydrophobicContact CD1-CD1 4.42Å; I3-F54 HydrophobicContact CD1-CD2 4.38Å; I3-F54 HydrophobicContact CD1-CE1 3.87Å; I3-F54 HydrophobicContact CD1-CE2 3.85Å; I3-F54 HydrophobicContact CD1-CZ 3.57Å; I3-F54 HydrophobicContact CG1-CD2 4.34Å; I3-F54 HydrophobicContact CG1-CE2 3.95Å; I3-F54 HydrophobicContact CG1-CZ 4.19Å; I3-F54 HydrophobicContact CG2-CB 3.96Å; I3-F54 HydrophobicContact CG2-CD1 4.25Å; I3-F54 HydrophobicContact CG2-CD2 3.58Å; I3-F54 HydrophobicContact CG2-CE2 4.07Å; I3-F54 HydrophobicContact CG2-CG 3.69Å; A6-F54 WeakPolarHBondContact CB-O 3.36Å; A6-F54 PolarHBondContact N-O 2.8Å; F24-F54 HydrophobicContact CB-CB 4.24Å; F24-F54 HydrophobicContact CB-CD1 4.11Å; F24-F54 HydrophobicContact CB-CG 4.45Å; F24-F54 HydrophobicContact CD1-CB 4.31Å; H25-F54 CarbonylContact O-C 3.59Å; H25-F54 VanDerWaalsContact O-CA 3.25Å; H25-F54 WeakPolarHBondContact O-CA 3.49Å; R26-F54 HydrophobicContact CG-CD1 3.73Å; R26-F54 HydrophobicContact CG-CE1 3.34Å; R26-F54 HydrophobicContact CG-CZ 4Å; Y52-F54 WeakPolarHBondContact O-CD2 3.38Å; Y52-F54 VanDerWaalsContact O-CE2 3.24Å; Y52-F54 WeakPolarHBondContact O-CE2 3.41Å
55L88.6Confident81.8Confident0 Ų067.9 Ų67.90%034%0.34CS..EExtended strand (participates in β ladder)trans-111.6142163-67.7179.6000109.9A6 A7 H25 F27 W38 V42 F60 P82A6-L55 HydrophobicContact CB-CD2 4.24Å; A7-L55 HydrophobicContact CB-CD2 3.99Å; H25-L55 PolarHBondContact N-O 2.96Å; H25-L55 PolarHBondContact O-N 3.1Å; F27-L55 HydrophobicContact CE1-CD1 4.35Å; F27-L55 HydrophobicContact CE2-CD1 4.5Å; F27-L55 HydrophobicContact CE2-CD2 4.28Å; F27-L55 HydrophobicContact CE2-CG 3.84Å; F27-L55 HydrophobicContact CZ-CD1 3.98Å; F27-L55 HydrophobicContact CZ-CD2 3.98Å; F27-L55 HydrophobicContact CZ-CG 3.71Å; W38-L55 HydrophobicContact CD2-CD1 4.46Å; W38-L55 HydrophobicContact CE3-CD1 3.72Å; W38-L55 HydrophobicContact CE3-CG 4.45Å; W38-L55 HydrophobicContact CZ3-CD1 4.1Å; W38-L55 HydrophobicContact CZ3-CG 4.48Å; V42-L55 HydrophobicContact CG2-CD1 3.79Å; V42-L55 HydrophobicContact CG2-CD2 3.9Å; V42-L55 HydrophobicContact CG2-CG 4.42Å; L55-F60 HydrophobicContact CB-CE2 3.97Å; L55-F60 HydrophobicContact CB-CZ 4.32Å; L55-F60 HydrophobicContact CD1-CZ 4.36Å; L55-P82 HydrophobicContact CD1-CB 4.09Å; L55-P82 HydrophobicContact CD1-CG 3.71Å
56C85.9Confident81.9Confident0 Ų063.6 Ų63.60%032%0.321CS..EExtended strand (participates in β ladder)trans-82.3156.1177.286.40000111.6C5 N12 V22 S23 F24 E58 H59C5-C56 HydrophobicContact CB-CB 4.15Å; C5-C56 PolarHBondContact SG-N 3.48Å; N12-C56 HydrophobicContact CB-CB 4.22Å; N12-C56 PolarHBondContact ND2-SG 2.8Å; V22-C56 HydrophobicContact CG1-CB 3.57Å; S23-C56 CarbonylContact O-C 3.46Å; S23-C56 WeakPolarHBondContact O-CA 3.33Å; F24-C56 HydrophobicContact CD1-CB 4.15Å; F24-C56 HydrophobicContact CE1-CB 3.92Å; F24-C56 HydrophobicContact CZ-CB 4.48Å; C56-E58 PolarHBondContact O-N 2.85Å; C56-E58 VanDerWaalsContact O-N 3.13Å; C56-H59 PolarHBondContact O-N 2.92Å; C56-H59 VanDerWaalsContact SG-CD2 3.52Å
57S83.7Confident81.2Confident18 Ų1865.2 Ų65.213%0.12632%0.32CS..G310 helixtrans-62-20.4-174.757.40000115S23 H59 F60S23-S57 PolarHBondContact N-OG 3.29Å; S23-S57 PolarHBondContact O-N 2.84Å; S23-S57 WeakPolarHBondContact OG-CB 3.43Å; S57-H59 PolarHBondContact O-N 2.9Å; S57-F60 PolarHBondContact O-N 2.86Å
58E83Confident79.6Confident72 Ų7273.1 Ų73.134%0.33635%0.35SS..G310 helixtrans-68.7-13.3178.2-62.8-171130.900113.5N12 R20 V22 C56 F60N12-E58 PolarHBondContact ND2-OE2 3.21Å; R20-E58 IonicContact CZ-OE1 3.84Å; R20-E58 IonicContact NH1-OE1 2.81Å; R20-E58 PolarHBondContact NH1-OE1 2.8Å; V22-E58 HydrophobicContact CG2-CG 4.32Å; C56-E58 PolarHBondContact O-N 2.85Å; C56-E58 VanDerWaalsContact O-N 3.13Å; E58-F60 VanDerWaalsContact C-N 3.33Å
59H85.3Confident78.1Confident18 Ų1875.4 Ų75.48%0.08336%0.357CS..G310 helixtrans-84.1-3.6174.3-62.4-62.2000114.3C5 A7 C56 S57 P82 S83 I84 F85C5-H59 VanDerWaalsContact SG-CD2 3.55Å; C5-H59 PolarHBondContact SG-NE2 2.97Å; A7-H59 VanDerWaalsContact CB-CE1 3.49Å; A7-H59 WeakPolarHBondContact CB-CE1 3.45Å; A7-H59 VanDerWaalsContact CB-NE2 3.29Å; A7-H59 WeakPolarHBondContact CB-NE2 3.27Å; C56-H59 PolarHBondContact O-N 2.92Å; C56-H59 VanDerWaalsContact SG-CD2 3.52Å; S57-H59 PolarHBondContact O-N 2.9Å; H59-P82 HydrophobicContact CB-CB 3.98Å; H59-P82 CarbonylContact O-C 3.56Å; H59-P82 VanDerWaalsContact O-CA 3.24Å; H59-P82 WeakPolarHBondContact O-CA 3.23Å; H59-P82 WeakPolarHBondContact O-CB 3.34Å; H59-S83 PolarHBondContact O-N 2.89Å; H59-I84 PolarHBondContact ND1-O 3.13Å; H59-I84 PolarHBondContact O-N 3.38Å; H59-F85 HydrophobicContact CB-CZ 4.26Å; H59-F85 AromaticContact ND1-CD1 3.9Å; H59-F85 AromaticContact ND1-CE1 3.86Å
60F84.6Confident76.5Confident8 Ų882.9 Ų82.94%0.03539%0.39CS..SBendtrans-117.5143.2-174.9-61.7-92.7000111W38 L55 S57 E58 F65 L76 P82W38-F60 HydrophobicContact CE3-CZ 4.49Å; W38-F60 HydrophobicContact CH2-CE1 4.09Å; W38-F60 AromaticContact CH2-CZ 3.59Å; W38-F60 HydrophobicContact CH2-CZ 3.59Å; W38-F60 AromaticContact CZ2-CE1 3.69Å; W38-F60 HydrophobicContact CZ2-CE1 3.69Å; W38-F60 AromaticContact CZ2-CZ 3.69Å; W38-F60 HydrophobicContact CZ2-CZ 3.69Å; W38-F60 HydrophobicContact CZ3-CZ 4Å; L55-F60 HydrophobicContact CB-CE2 3.97Å; L55-F60 HydrophobicContact CB-CZ 4.32Å; L55-F60 HydrophobicContact CD1-CZ 4.36Å; S57-F60 PolarHBondContact O-N 2.86Å; E58-F60 VanDerWaalsContact C-N 3.33Å; F60-F65 HydrophobicContact CB-CE2 3.97Å; F60-F65 HydrophobicContact CB-CZ 3.84Å; F60-F65 HydrophobicContact CG-CZ 4.48Å; F60-L76 HydrophobicContact CB-CD2 4.16Å; F60-L76 HydrophobicContact CD1-CD1 4.02Å; F60-L76 HydrophobicContact CD1-CD2 3.61Å; F60-L76 HydrophobicContact CD2-CD1 4.44Å; F60-L76 HydrophobicContact CD2-CD2 4.31Å; F60-L76 HydrophobicContact CE1-CD1 3.53Å; F60-L76 HydrophobicContact CE1-CD2 4.02Å; F60-L76 HydrophobicContact CE1-CG 4.45Å; F60-L76 HydrophobicContact CE2-CD1 4.02Å; F60-L76 HydrophobicContact CG-CD1 4.45Å; F60-L76 HydrophobicContact CG-CD2 3.77Å; F60-L76 HydrophobicContact CZ-CD1 3.54Å; F60-P82 HydrophobicContact CD1-CB 4.02Å; F60-P82 HydrophobicContact CD2-CB 4.48Å; F60-P82 HydrophobicContact CE1-CB 3.67Å; F60-P82 HydrophobicContact CE1-CG 4.12Å; F60-P82 HydrophobicContact CE2-CB 4.16Å; F60-P82 HydrophobicContact CG-CB 4.42Å; F60-P82 HydrophobicContact CZ-CB 3.74Å; F60-P82 HydrophobicContact CZ-CG 4.17Å
61T79.8Confident74.7Confident52 Ų5286.8 Ų86.832%0.31941%0.408SS..  trans-63.5153.3171.252.80000111.2D63 S64 F65T61-D63 PolarHBondContact O-N 3.25Å; T61-D63 VanDerWaalsContact O-N 3.1Å; T61-S64 WeakPolarHBondContact O-CB 3.48Å; T61-S64 PolarHBondContact O-N 3.13Å; T61-S64 PolarHBondContact OG1-OG 2.98Å; T61-F65 WeakPolarHBondContact O-CD2 3.46Å; T61-F65 WeakPolarHBondContact O-CE2 3.42Å
62K74.3Confident73.3Confident194 Ų19488.8 Ų88.884%0.84342%0.42SS*.G310 helixtrans-57.5-29.2178.5-65.2178.6-177.7174.60112.2S64K62-S64 VanDerWaalsContact C-N 3.33Å
63D74.4Confident71.8Confident123 Ų12389.6 Ų89.666%0.65843%0.428SS*.G310 helixtrans-81.3-11.3-178.8-42.6-76.8000113.5T61 F65 K77T61-D63 PolarHBondContact O-N 3.25Å; T61-D63 VanDerWaalsContact O-N 3.1Å; D63-F65 PolarHBondContact O-N 3.07Å; D63-K77 WeakPolarHBondContact O-CD 3.26Å; D63-K77 WeakPolarHBondContact O-CE 3.42Å; D63-K77 PolarHBondContact O-NZ 3.05Å
64S77.4Confident70.7Confident12 Ų1296.4 Ų96.48%0.08445%0.452CS..G310 helixtrans-70.3-16173.8-70.60000113.3T61 K62 K77 A80T61-S64 WeakPolarHBondContact O-CB 3.48Å; T61-S64 PolarHBondContact O-N 3.13Å; T61-S64 PolarHBondContact OG1-OG 2.98Å; K62-S64 VanDerWaalsContact C-N 3.33Å; S64-K77 WeakPolarHBondContact O-CB 3.46Å; S64-K77 WeakPolarHBondContact O-CG 3.45Å; S64-K77 PolarHBondContact O-N 2.87Å; S64-A80 WeakPolarHBondContact O-CB 3.41Å
65F78.1Confident69.8Low22 Ų22101.4 Ų101.410%0.09648%0.479CS..BIsolated β-bridgetrans-93.8145.2-179.1-57.9-81.1000111.4H25 F60 T61 D63 R74 L75 L76 K77H25-F65 AromaticContact NE2-CE1 3.72Å; F60-F65 HydrophobicContact CB-CE2 3.97Å; F60-F65 HydrophobicContact CB-CZ 3.84Å; F60-F65 HydrophobicContact CG-CZ 4.48Å; T61-F65 WeakPolarHBondContact O-CD2 3.46Å; T61-F65 WeakPolarHBondContact O-CE2 3.42Å; D63-F65 PolarHBondContact O-N 3.07Å; F65-R74 HydrophobicContact CD1-CB 3.69Å; F65-R74 HydrophobicContact CE1-CB 4.07Å; F65-R74 HydrophobicContact CG-CB 4.4Å; F65-L75 WeakPolarHBondContact CA-O 3.48Å; F65-L76 HydrophobicContact CD1-CD2 3.7Å; F65-L76 HydrophobicContact CD1-CG 4.34Å; F65-L76 HydrophobicContact CE1-CD2 3.41Å; F65-L76 VanDerWaalsContact CE1-CD2 3.41Å; F65-L76 HydrophobicContact CE1-CG 4.09Å; F65-L76 HydrophobicContact CG-CD2 4.41Å; F65-L76 HydrophobicContact CZ-CD2 3.89Å; F65-K77 VanDerWaalsContact O-CE 3.29Å; F65-K77 WeakPolarHBondContact O-CE 3.22Å
66S72Confident69.3Low53 Ų53102.7 Ų102.737%0.37149%0.486SS..  trans-78.9125.8171.853.10000110.6R68 L75S66-R68 PolarHBondContact O-N 2.7Å; S66-L75 PolarHBondContact N-O 3.3Å; S66-L75 PolarHBondContact OG-O 2.87Å
67K58.9Low68.8Low213 Ų213106.7 Ų106.793%0.92650%0.503SS*.  trans-70.5110.7165.5-74.1-173.8178-178.30109.3
68R49.7Very low68.1Low242 Ų242110.8 Ų110.891%0.91353%0.529SS*.  trans-131159149-77.7-166.2174.6-168.8-1.6107.7S66S66-R68 PolarHBondContact O-N 2.7Å
69L50.9Low67.7Low160 Ų160113 Ų11384%0.83855%0.547SS*.SBendtrans-67.1154.2-176.8-69152.2000111.5D71L69-D71 PolarHBondContact O-N 3.26Å; L69-D71 VanDerWaalsContact O-N 3.1Å
70E51.7Low67.4Low178 Ų178112.3 Ų112.383%0.83255%0.545SS*.SBendtrans37.556.5149.6-111.354.2-148.600118.6
71D47.4Very low67.4Low148 Ų148113.9 Ų113.979%0.79156%0.555SS**  trans-156.2157.1146.4-130.5-34.8000114.8L69 H73L69-D71 PolarHBondContact O-N 3.26Å; L69-D71 VanDerWaalsContact O-N 3.1Å; D71-H73 PolarHBondContact O-N 3.4Å
72Q53.9Low67.5Low178 Ų178111.5 Ų111.583%0.83254%0.541SS*.SBendtrans-73.6-0.2-157.4-60-171.1-1.400116.1
73H53Low67.7Low161 Ų161106 Ų10675%0.74553%0.527SS*.  trans-11391.8-172.5-81.3-124.5000112.5D71 L75D71-H73 PolarHBondContact O-N 3.4Å; H73-L75 PolarHBondContact O-N 2.81Å
74R64.1Low67.8Low156 Ų156103.5 Ų103.559%0.58951%0.512SS*.  trans-60.891.7176.9-65179.9-179.9-89.9-7.4112.3H25 F65H25-R74 PolarHBondContact CE1-O 3.1Å; F65-R74 HydrophobicContact CD1-CB 3.69Å; F65-R74 HydrophobicContact CE1-CB 4.07Å; F65-R74 HydrophobicContact CG-CB 4.4Å
75L68.8Low67.7Low121 Ų121104.6 Ų104.663%0.63452%0.516SS*.PPolyproline II helixtrans-69136.7177.1-67.1176.4000111.6F65 S66 H73F65-L75 WeakPolarHBondContact CA-O 3.48Å; S66-L75 PolarHBondContact N-O 3.3Å; S66-L75 PolarHBondContact OG-O 2.87Å; H73-L75 PolarHBondContact O-N 2.81Å
76L77.5Confident67.1Low28 Ų28111.5 Ų111.515%0.14755%0.548CS..BIsolated β-bridgetrans-79.9134.2172.7-72.9173000109.8H25 W38 F60 F65 A80H25-L76 HydrophobicContact CB-CD1 3.6Å; W38-L76 HydrophobicContact CH2-CD1 3.74Å; W38-L76 HydrophobicContact CZ2-CD1 3.81Å; F60-L76 HydrophobicContact CB-CD2 4.16Å; F60-L76 HydrophobicContact CD1-CD1 4.02Å; F60-L76 HydrophobicContact CD1-CD2 3.61Å; F60-L76 HydrophobicContact CD2-CD1 4.44Å; F60-L76 HydrophobicContact CD2-CD2 4.31Å; F60-L76 HydrophobicContact CE1-CD1 3.53Å; F60-L76 HydrophobicContact CE1-CD2 4.02Å; F60-L76 HydrophobicContact CE1-CG 4.45Å; F60-L76 HydrophobicContact CE2-CD1 4.02Å; F60-L76 HydrophobicContact CG-CD1 4.45Å; F60-L76 HydrophobicContact CG-CD2 3.77Å; F60-L76 HydrophobicContact CZ-CD1 3.54Å; F65-L76 HydrophobicContact CD1-CD2 3.7Å; F65-L76 HydrophobicContact CD1-CG 4.34Å; F65-L76 HydrophobicContact CE1-CD2 3.41Å; F65-L76 VanDerWaalsContact CE1-CD2 3.41Å; F65-L76 HydrophobicContact CE1-CG 4.09Å; F65-L76 HydrophobicContact CG-CD2 4.41Å; F65-L76 HydrophobicContact CZ-CD2 3.89Å; L76-A80 HydrophobicContact CB-CB 4.15Å; L76-A80 HydrophobicContact CD2-CB 4.09Å
77K77.2Confident66.4Low84 Ų84112.3 Ų112.337%0.36555%0.548SS..PPolyproline II helixtrans-53.6152.1171-70.1172.9177.6168.90110.6R34 D63 S64 F65 T79 A80R34-K77 PolarHBondContact NH2-O 2.92Å; D63-K77 WeakPolarHBondContact O-CD 3.26Å; D63-K77 WeakPolarHBondContact O-CE 3.42Å; D63-K77 PolarHBondContact O-NZ 3.05Å; S64-K77 WeakPolarHBondContact O-CB 3.46Å; S64-K77 WeakPolarHBondContact O-CG 3.45Å; S64-K77 PolarHBondContact O-N 2.87Å; F65-K77 VanDerWaalsContact O-CE 3.29Å; F65-K77 WeakPolarHBondContact O-CE 3.22Å; K77-T79 PolarHBondContact O-N 3.4Å; K77-A80 HydrophobicContact CB-CB 4.35Å; K77-A80 WeakPolarHBondContact O-CB 3.47Å; K77-A80 PolarHBondContact O-N 3Å
78P67.6Low66Low104 Ų104108.2 Ų108.268%0.67554%0.541SS*.THydrogen-bonded Turntrans-58.4-31.3178.222.3-33000112.8R34R34-P78 VanDerWaalsContact CD-O 3.28Å; R34-P78 WeakPolarHBondContact CD-O 3.32Å; R34-P78 PolarHBondContact NE-O 2.85Å; R34-P78 PolarHBondContact NH1-O 3.31Å; R34-P78 VanDerWaalsContact NH1-O 3.08Å
79T75.4Confident65.7Low117 Ų117105.7 Ų105.772%0.71854%0.539SS*.THydrogen-bonded Turntrans-83.9-3.3177.5500000115K77 V81K77-T79 PolarHBondContact O-N 3.4Å; T79-V81 PolarHBondContact O-N 3.45Å
80A79.5Confident65.1Low4 Ų4107.8 Ų107.83%0.03354%0.542CS..  trans-73.2128.5-172.800000113.2R34 W38 S64 L76 K77R34-A80 VanDerWaalsContact CZ-O 3.31Å; R34-A80 PolarHBondContact NE-O 3.22Å; R34-A80 PolarHBondContact NH2-O 3.19Å; W38-A80 PolarHBondContact NE1-O 3.33Å; S64-A80 WeakPolarHBondContact O-CB 3.41Å; L76-A80 HydrophobicContact CB-CB 4.15Å; L76-A80 HydrophobicContact CD2-CB 4.09Å; K77-A80 HydrophobicContact CB-CB 4.35Å; K77-A80 WeakPolarHBondContact O-CB 3.47Å; K77-A80 PolarHBondContact O-N 3Å
81V82.8Confident64.3Low42 Ų42108.7 Ų108.726%0.25554%0.543SS..  trans-120.9137.3176.3179.60000107.7Q37 T79Q37-V81 HydrophobicContact CB-CG1 3.87Å; Q37-V81 HydrophobicContact CB-CG2 3.89Å; Q37-V81 HydrophobicContact CG-CG2 4.45Å; Q37-V81 VanDerWaalsContact OE1-CG2 3.26Å; T79-V81 PolarHBondContact O-N 3.45Å
82P82.4Confident64.1Low2 Ų2113.3 Ų113.31%0.01355%0.549CS..  trans-69.4133.8174.931.5-35.5000109.3W38 A41 L55 H59 F60 F85W38-P82 HydrophobicContact CB-CG 4.45Å; W38-P82 HydrophobicContact CD2-CG 4.24Å; W38-P82 HydrophobicContact CG-CG 4.1Å; A41-P82 HydrophobicContact CB-CG 4.16Å; A41-P82 VanDerWaalsContact CB-O 3.25Å; A41-P82 WeakPolarHBondContact CB-O 3.39Å; L55-P82 HydrophobicContact CD1-CB 4.09Å; L55-P82 HydrophobicContact CD1-CG 3.71Å; H59-P82 HydrophobicContact CB-CB 3.98Å; H59-P82 CarbonylContact O-C 3.56Å; H59-P82 VanDerWaalsContact O-CA 3.24Å; H59-P82 WeakPolarHBondContact O-CA 3.23Å; H59-P82 WeakPolarHBondContact O-CB 3.34Å; F60-P82 HydrophobicContact CD1-CB 4.02Å; F60-P82 HydrophobicContact CD2-CB 4.48Å; F60-P82 HydrophobicContact CE1-CB 3.67Å; F60-P82 HydrophobicContact CE1-CG 4.12Å; F60-P82 HydrophobicContact CE2-CB 4.16Å; F60-P82 HydrophobicContact CG-CB 4.42Å; F60-P82 HydrophobicContact CZ-CB 3.74Å; F60-P82 HydrophobicContact CZ-CG 4.17Å; P82-F85 HydrophobicContact CB-CE2 3.69Å; P82-F85 HydrophobicContact CB-CZ 3.84Å; P82-F85 HydrophobicContact CG-CE2 4.03Å; P82-F85 HydrophobicContact CG-CZ 4.03Å
83S79.1Confident63.2Low78 Ų78108.4 Ų108.455%0.54555%0.547SS..  trans-129.6-8.4-174.756.80000113.7H59H59-S83 PolarHBondContact O-N 2.89Å
84I76.1Confident62.5Low70 Ų70106.2 Ų106.236%0.35956%0.556SS.*  trans-103.697.1-176.2-52.5175000109.1H59H59-I84 PolarHBondContact ND1-O 3.13Å; H59-I84 PolarHBondContact O-N 3.38Å
85F76.6Confident61.2Low36 Ų36102.5 Ų102.516%0.15857%0.567CS.*  trans-133.9124.3176.2-67-92.4000110.6A7 A41 V42 H59 P82 L87A7-F85 HydrophobicContact CB-CD1 4.22Å; A7-F85 HydrophobicContact CB-CE1 3.74Å; A41-F85 HydrophobicContact CB-CD2 4.23Å; A41-F85 HydrophobicContact CB-CE2 3.58Å; A41-F85 HydrophobicContact CB-CZ 4.19Å; A41-F85 WeakPolarHBondContact O-CD2 3.43Å; V42-F85 HydrophobicContact CB-CE1 4.47Å; V42-F85 HydrophobicContact CG2-CE1 3.92Å; V42-F85 HydrophobicContact CG2-CZ 3.76Å; H59-F85 HydrophobicContact CB-CZ 4.26Å; H59-F85 AromaticContact ND1-CD1 3.9Å; H59-F85 AromaticContact ND1-CE1 3.86Å; P82-F85 HydrophobicContact CB-CE2 3.69Å; P82-F85 HydrophobicContact CB-CZ 3.84Å; P82-F85 HydrophobicContact CG-CE2 4.03Å; P82-F85 HydrophobicContact CG-CZ 4.03Å; F85-L87 VanDerWaalsContact C-N 3.28Å; F85-L87 HydrophobicContact CB-CD1 4.45Å; F85-L87 HydrophobicContact CB-CG 4.11Å; F85-L87 PolarHBondContact O-N 2.67Å
86H64Low59.5Low167 Ų167100 Ų10077%0.77357%0.571SS**  trans-83.675.3173.8-63.2166.9000110.2
87L58.2Low57.4Low69 Ų69108.4 Ų108.436%0.36161%0.609SS.*  trans-82.5122.4170.9-61.4170.9000108.6Q43 F85 E89Q43-L87 HydrophobicContact CB-CD1 4.44Å; Q43-L87 VanDerWaalsContact CD-CD1 3.42Å; Q43-L87 HydrophobicContact CG-CD1 4.17Å; F85-L87 VanDerWaalsContact C-N 3.28Å; F85-L87 HydrophobicContact CB-CD1 4.45Å; F85-L87 HydrophobicContact CB-CG 4.11Å; F85-L87 PolarHBondContact O-N 2.67Å; L87-E89 PolarHBondContact O-N 3.16Å; L87-E89 VanDerWaalsContact O-N 3.16Å
88T49.2Very low55.2Low128 Ų128108 Ų10879%0.78563%0.628SS**  trans-74.3104175.450.70000109.5K90T88-K90 PolarHBondContact O-N 2.94Å; T88-K90 VanDerWaalsContact O-N 3.08Å
89E43.9Very low53.8Low188 Ų188115.2 Ų115.288%0.87964%0.642SS**  trans-59.7112.1-178-65.8-165.6145.500112L87 K91L87-E89 PolarHBondContact O-N 3.16Å; L87-E89 VanDerWaalsContact O-N 3.16Å; E89-K91 VanDerWaalsContact C-N 3.26Å; E89-K91 PolarHBondContact O-N 3.18Å
90K39.5Very low51.8Low205 Ų205116.6 Ų116.689%0.89165%0.65SS**  trans-80.574.9177.2-168.1177.4179.5-179.90110.4T88 R92T88-K90 PolarHBondContact O-N 2.94Å; T88-K90 VanDerWaalsContact O-N 3.08Å; K90-R92 PolarHBondContact O-N 2.94Å
91K35.1Very low49.7Very low196 Ų196127.7 Ų127.785%0.85269%0.691SS**  trans-51.8127.7177.1-169.8173-175.7175.70110.7E89E89-K91 VanDerWaalsContact C-N 3.26Å; E89-K91 PolarHBondContact O-N 3.18Å
92R42.2Very low47.3Very low245 Ų245137.3 Ų137.393%0.92572%0.723SS**  trans-76.1138.1172.2-61.5-176.5-174.9-172.12.4109.4K90K90-R92 PolarHBondContact O-N 2.94Å
93G34.3Very low44.8Very low76 Ų76145.8 Ų145.878%0.78476%0.759SS**  trans172133.4173.500000111.5
94A39.5Very low42.5Very low114 Ų114150 Ų15094%0.94278%0.776SS**  trans-92.5146.8165.300000109
95G35.3Very low40.3Very low79 Ų79151 Ų15181%0.81479%0.794SS**  trans157.9124.4-178.300000110.1
96G33.3Very low38.3Very low69 Ų69154.9 Ų154.971%0.71183%0.827SS**  trans-94.1176.4-170.700000114.9
97H35Very low36.6Very low204 Ų204156.2 Ų156.294%0.94483%0.83SS**  trans68.3129.1162.8-71.455.8000117.8
98G30.5Very low35.3Very low74 Ų74157.6 Ų157.676%0.76385%0.851SS**  trans166.865.2179.500000114.1T100G98-T100 PolarHBondContact O-N 3.05Å
99R37.3Very low34.4Very low256 Ų256157.7 Ų157.797%0.96685%0.852SS**  trans-70.2119.4167.9-94.5177.1155.6-178.5-4.8109.5
100T34.8Very low33.6Very low147 Ų147152.7 Ų152.790%0.90285%0.851SS**  trans-127.5143.7157.437.70000111.1G98G98-T100 PolarHBondContact O-N 3.05Å
101R33.6Very low33Very low236 Ų236146.4 Ų146.489%0.89185%0.845SS**  trans-134.3111.7-165.5171.1-165.1-177.8-167.33.7108.9
102R33.2Very low32.7Very low245 Ų245143.8 Ų143.893%0.92584%0.844SS**  trans176.3151.5161.7-95.2144.5-169.6-145.35.7108.2
103K30.7Very low32.1Very low179 Ų179143.2 Ų143.278%0.77884%0.842SS**  cis-170101.8-23.7173.2-175.4176.1-175.10105.4A105K103-A105 PolarHBondContact O-N 2.83Å
104D29.5Very low31.7Very low166 Ų166143 Ų14389%0.88884%0.841SS**  trans-65119.8172.2-70.2-60.7000109.8
105A31.4Very low31.2Very low91 Ų91146.7 Ų146.775%0.75284%0.838SS**  trans-95.295.1172.300000108.1K103K103-A105 PolarHBondContact O-N 2.83Å
106S33.5Very low30.9Very low119 Ų119147.9 Ų147.983%0.83283%0.834SS**  trans-64134.1168.248.80000110
107K29.2Very low30.7Very low194 Ų194149.9 Ų149.984%0.84384%0.837SS**  trans-140.892.8159.9-160.1173.3-173-179.10109.7
108A30Very low30.3Very low98 Ų98145 Ų14581%0.8183%0.832SS**  trans-81142.6165.100000109.4
109T30.1Very low30.2Very low130 Ų130146 Ų14680%0.79883%0.833SS**  trans-132.5105.3161.446.40000106.8
110G27.3Very low29.8Very low84 Ų84141 Ų14187%0.86683%0.831SS**  trans-101.9148.3179.900000112
111G26.4Very low29.5Very low73 Ų73137.4 Ų137.475%0.75382%0.823SS**  trans163.8141.3177.600000108.8
112V30.4Very low29.4Very low140 Ų140138.6 Ų138.685%0.84883%0.827SS**  cis-137.1171.4-0.4175.50000108.6
113R28.3Very low29.1Very low233 Ų233130.4 Ų130.488%0.87982%0.82SS**  trans-47.7151.1167.2-53.5167.6-172.9168.10.6110.5
114G26.5Very low29.4Very low73 Ų73126.6 Ų126.675%0.75382%0.821SS**  cis107.496.215.400000110.3
115H29.5Very low29.4Very low190 Ų190126.2 Ų126.288%0.8883%0.825SS**  trans-119.8138.4-179-101.9-87.5000112.2
116S28.9Very low29.1Very low105 Ų105125 Ų12573%0.73482%0.821SS**  trans-71.9167.81658.50000111.6
117S28.5Very low28.6Very low111 Ų111130.6 Ų130.678%0.77682%0.824SS**  cis-177133.5-13.846.10000111.2
118A27.5Very low28.6Very low100 Ų100126 Ų12683%0.82682%0.817SS**  trans-172.9132.7153.300000108.1
119A27.8Very low29.5Very low96 Ų96126.7 Ų126.779%0.79381%0.813SS**  cis9373.914.200000117.5
120T29.8Very low29.3Very low152 Ų152126.2 Ų126.293%0.93382%0.815SS**  trans-163.4150.7146.623.70000111.3
121G27.9Very low29.3Very low70 Ų70127.8 Ų127.872%0.72281%0.813SS**  trans88.376.6172.500000115
122R31Very low29.5Very low261 Ų261130.1 Ų130.199%0.98582%0.817SS**  52.7134.481.4-75.7-167.5169.3-146.2-1.5115.5
123G27.8Very low29.4Very low74 Ų74127.3 Ų127.376%0.76382%0.816SS**  trans-165.7173.9171.200000114.5
124A35.9Very low29.6Very low98 Ų98123.5 Ų123.581%0.8181%0.814SS**  trans62.5110164.700000121.1
125T29.9Very low30.2Very low158 Ų158126 Ų12697%0.96982%0.817SS**  trans178.8151.7145.315.80000107.3
126G24.6Very low30.2Very low65 Ų65125.6 Ų125.667%0.6782%0.817SS**  cis-140161.3-10.500000109.5
127W23.5Very low30.1Very low238 Ų238125.5 Ų125.590%0.90282%0.823SS**  86.6151.984.9-120.787.5000116
128S30Very low30.2Very low97 Ų97129.8 Ų129.868%0.67883%0.828SS**  trans-94.4-157.7-161.9-44.10000112.3
129P47.4Very low31Very low112 Ų112130.5 Ų130.573%0.72782%0.824SS**  cis-144.2175.4-443.2-24.5000118
130S26.5Very low30.9Very low120 Ų120135.3 Ų135.384%0.83983%0.83SS**  trans-172.2150.9141.158.50000109.5
131S27.5Very low30.9Very low118 Ų118133.2 Ų133.283%0.82582%0.821SS**  cis-137.5168.70.360.20000111.6
132S31.3Very low30.9Very low121 Ų121141.8 Ų141.885%0.84683%0.832SS**  trans-92.4146.2177.152.30000112.7
133G26.5Very low30.8Very low81 Ų81140.1 Ų140.184%0.83583%0.826SS**  trans164.998.116700000114.6
134N34.5Very low30.8Very low154 Ų154143.5 Ų143.582%0.82483%0.826SS**  trans-144.2139.8167.9-144.96.1000106.8
135P38.4Very low30.4Very low125 Ų125147.2 Ų147.281%0.81282%0.824SS**  -142.4168.2119.237-23.3000115.2
136M29.2Very low30.2Very low181 Ų181150.6 Ų150.689%0.89282%0.818SS**  trans-66.4155.9-174.6-60.5132.75100115.6
137A26.5Very low30.3Very low103 Ų103152.3 Ų152.385%0.85183%0.826SS**  -140.7151.512900000109.9
138K30.5Very low30.4Very low202 Ų202145.1 Ų145.188%0.87882%0.817SS**  trans-113.2161.8174-109.8-169.4174.9-176.50109.9
139P44.8Very low30.3Very low114 Ų114149 Ų14974%0.7483%0.83SS**  trans-84157.7-173.635.4-35.8000112.4
140E26.1Very low29.4Very low197 Ų197152.7 Ų152.792%0.92184%0.837SS**  trans-162.4-173.7136.8-122.1172.4-147.400114.6
141S29.7Very low29.5Very low109 Ų109149.9 Ų149.976%0.76283%0.827SS**  trans-87.8164.6-154.974.60000117.4
142R27.3Very low29.4Very low250 Ų250153.2 Ų153.294%0.94383%0.83SS**  trans-151.3146.9143.9-126.6174.4-176.2-179.50.6113.1
143R28.4Very low29.2Very low225 Ų225151.5 Ų151.585%0.84982%0.823SS**  trans-111.2174.5170.1-82.8-173169.5-145.61.2109.8
144L28Very low29.2Very low146 Ų146152 Ų15276%0.76482%0.819SS**  trans80.3144.3165.6-45.4172.9000114.7
145K28Very low30.2Very low176 Ų176150.4 Ų150.477%0.76582%0.817SS**  cis-161.8139.9-13.2-123.6175.4-179.3173.80111.6
146R25.2Very low29.6Very low229 Ų229156.1 Ų156.186%0.86482%0.822SS**  trans46.5108.7133.6-166.6-168.6-146.5177.67.9120.8
147A26.6Very low29.6Very low101 Ų101152.2 Ų152.284%0.83582%0.819SS**  -157.8150.112700000108.6
148A26.7Very low29.6Very low86 Ų86151.9 Ų151.971%0.71182%0.816SS**  cis154.7113.4-30.600000106.8
149L28.3Very low29.6Very low179 Ų179149.8 Ų149.894%0.93781%0.809SS**  trans-152.7152.5151.9-104.9174.4000108.6
150Q27.8Very low28.6Very low190 Ų190152.4 Ų152.489%0.88881%0.812SS**  trans-119.4171.2-176.3-70.4166.9-65.100108.8
151G27.3Very low28.7Very low61 Ų61148.2 Ų148.263%0.62981%0.811SS**  cis-141.6-169.66.600000113.5
152E27Very low28.7Very low188 Ų188147.8 Ų147.888%0.87981%0.814SS**  68.212583.9-67.9-76.891.500112.8
153A25.6Very low28.6Very low85 Ų85141.1 Ų141.170%0.70281%0.806SS**  cis-157.5174.5-7.300000110.8
154A28Very low28.7Very low92 Ų92137.9 Ų137.976%0.7680%0.8SS**  trans-147.1-174.3172.900000108.4
155P54.6Low28.6Very low119 Ų119137.5 Ų137.577%0.77379%0.794SS**  cis-120.4-154.8-26.540.1-24.4000109.5
156R25.7Very low28.7Very low245 Ų245137.5 Ų137.593%0.92580%0.797SS**  trans-176.6166.7133.4-94.6-82.6168.7156.7-0.8110.6
157A28.9Very low28.8Very low100 Ų100130.6 Ų130.683%0.82679%0.789SS**  trans-145.5152.3-17600000112.6
158A28Very low29.1Very low95 Ų95133.7 Ų133.779%0.78579%0.786SS**  trans-161.9136.8156.800000105.6
159Q28.6Very low29.2Very low158 Ų158138.3 Ų138.374%0.73879%0.793SS**  cis96116.731.5-166.9174.2-2.100113.2
160E25.7Very low29.3Very low169 Ų169133.9 Ų133.979%0.7978%0.782SS**  trans55.8122.9157.2-72.1156.7-140.100122.6
161A27.7Very low29.2Very low109 Ų109133.3 Ų133.390%0.90178%0.784SS**  -159.7152.1128.400000110
162A28.3Very low29.3Very low100 Ų100137.1 Ų137.183%0.82679%0.786SS**  trans-147.6143.6177.600000113
163S27.1Very low29.2Very low110 Ų110138.8 Ų138.877%0.76978%0.784SS**  trans-165.8141166.5-68.20000106.3
164Q30Very low29.5Very low157 Ų157141 Ų14173%0.73479%0.789SS**  58.1131.162.3-70.3179.9-92.600112.3
165E26.2Very low30Very low138 Ų138142.7 Ų142.765%0.64579%0.792SS**  cis-152.61587.6-115.9150.9173.500111.2
166Q28.8Very low28.7Very low177 Ų177140.7 Ų140.783%0.82779%0.793SS**  36.7143.4106-60.5-172.110.100117.4
167A28.2Very low29Very low83 Ų83137.2 Ų137.269%0.68679%0.793SS**  cis-172.1-168.7-13.400000109.9
168Q31.7Very low28.9Very low167 Ų167135.9 Ų135.978%0.7879%0.789SS**  trans78.1120.9167.8-64.6176.20.800116.3
169Q29.8Very low29Very low183 Ų183139.2 Ų139.286%0.85579%0.792SS**  77.2149.371.7-72.5175.1-3.600114.3
170A30.6Very low29.1Very low86 Ų86135 Ų13571%0.71179%0.785SS**  cis-177.9145.2-27.900000109.1
171L26.2Very low29.2Very low177 Ų177133.2 Ų133.293%0.92779%0.786SS**  trans-162.5165.6156.3-139.264.9000114.8
172E27.7Very low29.2Very low141 Ų141133.8 Ų133.866%0.65978%0.778SS**  trans-81.9175-170.3-42.8179.4126.900114.3
173R26.7Very low29.2Very low223 Ų223135.4 Ų135.484%0.84278%0.778SS**  cis-154.3171.246-78.8-162.6165.6146.35.6117
174T30.9Very low29.3Very low132 Ų132135.1 Ų135.181%0.8178%0.781SS**  trans-90.4170.3-170.320.70000115.8
175P39.4Very low29.1Very low128 Ų128131.3 Ų131.383%0.83179%0.785SS**  trans-89.9-172.8-175.739.1-38.1000113.8
176G26.4Very low29.2Very low76 Ų76130 Ų13078%0.78479%0.791SS**  trans-132.1149.6174.800000114.5
177D31.6Very low29.3Very low172 Ų172130.9 Ų130.992%0.9280%0.795SS**  trans-94.4168.9179-81-58.4000113.5
178G26.9Very low29.2Very low72 Ų72130.6 Ų130.674%0.74280%0.8SS**  trans-173.1124.317000000116
179L31Very low29.1Very low165 Ų165130.9 Ų130.986%0.86480%0.798SS**  trans-138160.5-176.3-89.478.4000109.6
180A29.9Very low29Very low71 Ų71126.1 Ų126.159%0.58779%0.791SS**  cis-173.3-171.2-16.800000108.5
181T27.6Very low28.8Very low130 Ų130128.2 Ų128.280%0.79879%0.786SS**  trans66.9154.9164.155.40000116.9
182T27.9Very low28.8Very low121 Ų121126.1 Ų126.174%0.74278%0.78SS**  cis-167.5175.2-6.621.80000111.1
183V29.2Very low28.7Very low135 Ų135125 Ų12582%0.81879%0.788SS**  trans105.8125.2148.4-173.40000120.1
184A28.9Very low28.7Very low103 Ų103118.1 Ų118.185%0.85178%0.778SS**  trans66.8122152.400000123.7
185G25Very low28.6Very low78 Ų78118.2 Ų118.280%0.80478%0.779SS**  trans-151.7160.8155.700000109.1
186S29.1Very low28Very low111 Ų111119.5 Ų119.578%0.77678%0.779SS**  trans-161.9180-174.670.80000114.6
187Q30Very low28.2Very low195 Ų195120.3 Ų120.391%0.91178%0.778SS**  trans74.6137.4-179.1-51.5-176.52.400115.1
188G26.9Very low27.9Very low76 Ų76115.2 Ų115.278%0.78477%0.767SS**  cis-168.9179.6-1.300000115.1
189K28.8Very low28Very low173 Ų173119.6 Ų119.675%0.75277%0.773SS**  trans-54.7172.1176.1-77.8177.8160.2-124.90115.1E191K189-E191 VanDerWaalsContact CE-OE2 3.27Å; K189-E191 WeakPolarHBondContact CE-OE2 3.36Å; K189-E191 IonicContact NZ-OE1 3.33Å; K189-E191 PolarHBondContact NZ-OE1 3.4Å; K189-E191 IonicContact NZ-OE2 2.76Å; K189-E191 PolarHBondContact NZ-OE2 2.92Å
190A27.5Very low28Very low84 Ų84119.4 Ų119.469%0.69477%0.768SS**  cis174.8-145.3-26.500000106.4
191E26.5Very low27.8Very low129 Ų129120.2 Ų120.260%0.60377%0.769SS**  cis-163.1117.4-2.5-136.4139.363.300109.6K189K189-E191 VanDerWaalsContact CE-OE2 3.27Å; K189-E191 WeakPolarHBondContact CE-OE2 3.36Å; K189-E191 IonicContact NZ-OE1 3.33Å; K189-E191 PolarHBondContact NZ-OE1 3.4Å; K189-E191 IonicContact NZ-OE2 2.76Å; K189-E191 PolarHBondContact NZ-OE2 2.92Å
192V27.4Very low27.7Very low133 Ų133120 Ų12081%0.80677%0.768SS**  trans68130.9154.6179.60000123.1
193S25.3Very low27.9Very low119 Ų119120.5 Ų120.583%0.83277%0.771SS**  161169.8127.949.30000113.6
194A27.5Very low28.5Very low77 Ų77119.6 Ų119.664%0.63677%0.768SS**  -174.4158.1-6300000110.7
195T28.3Very low28.5Very low135 Ų135119.5 Ų119.583%0.82876%0.761SS**  trans64.7154.3170.166.40000116.9
196D25.9Very low28.7Very low154 Ų154122.8 Ų122.882%0.82476%0.758SS**  cis-148.6-175.81.6-144.7-13000114.1
197A30.1Very low28.6Very low93 Ų93126.3 Ų126.377%0.76976%0.763SS**  trans-51.5169.5176.500000117.3
198G27.1Very low28.4Very low66 Ų66121 Ų12168%0.6876%0.761SS**  cis162.8-176.6-200000112.2
199D28.8Very low28.4Very low164 Ų164120.8 Ų120.888%0.87776%0.758SS**  trans58.6154.5165.4-67.8-14.7000119.4
200E30.5Very low28.5Very low161 Ų161120.1 Ų120.175%0.75277%0.768SS**  cis-146.3-165.6-6-134.8-125.275.300112.1
201S26.5Very low28.8Very low88 Ų88120.5 Ų120.562%0.61577%0.771SS**  trans-78.3164.1-173.570.50000115.9
202T25Very low29Very low126 Ų126121.6 Ų121.677%0.77378%0.781SS**  -177.9127.5123.2-72.60000111.2
203T31.6Very low29.6Very low130 Ų130124.2 Ų124.280%0.79878%0.782SS**  trans-125.1147.6157.3490000108.7
204P42Very low30Very low116 Ų116124.4 Ų124.475%0.75378%0.783SS**  -140.4179.4105.614.58.7000112.5
205S28.1Very low30.3Very low101 Ų101124.3 Ų124.371%0.70679%0.789SS**  cis161.7-174.6-22.6-79.20000106.7
206I28.9Very low30.4Very low147 Ų147125.5 Ų125.575%0.75479%0.789SS**  trans84.597.1175.8-53.7176.5000112.1
207E27.7Very low30.7Very low186 Ų186123.7 Ų123.787%0.86979%0.789SS**  68.113879.1-65.9176.1166.100113.2
208G26.9Very low31.3Very low84 Ų84127.8 Ų127.887%0.86679%0.794SS**  cis-165-168-4.700000107.7
209G26.5Very low31.8Very low70 Ų70132.4 Ų132.472%0.72280%0.803SS**  cis161.6133.1-3.200000110.9
210V30.3Very low32.1Very low160 Ų160132 Ų13297%0.9780%0.801SS**  trans72162.2170.7-166.70000116
211A34.9Very low32.2Very low92 Ų92134.3 Ų134.376%0.7681%0.809SS**  trans-141.2168.2-167.300000112.7
212D29.1Very low32.6Very low151 Ų151136.4 Ų136.481%0.80782%0.818SS**  trans-153176.1150.8-153-1000112.8
213K40.3Very low33.5Very low189 Ų189136.2 Ų136.282%0.82282%0.819SS**  trans-102.2144.3-171.7-53155.9-175.7162.20112.2
214S33.4Very low33.8Very low122 Ų122135.9 Ų135.985%0.85382%0.819SS**  trans-159.7152.1142.754.40000110.3
215G33.4Very low33.2Very low75 Ų75134.1 Ų134.177%0.77382%0.822SS**  trans-120.6137.2-178.400000112.1
216I30.7Very low33.8Very low160 Ų160135.8 Ų135.882%0.82183%0.833SS**  trans-133.9100.8173-57.6178.3000104.4
217S32.7Very low33.9Very low117 Ų117132.3 Ų132.382%0.81883%0.834SS**  75.8134.290.5-159.70000113.2
218M43.2Very low34.2Very low178 Ų178128.4 Ų128.488%0.87783%0.833SS**SBendtrans-101.8105-168.9179.7-177.9-169.100110.3
219D37.4Very low34.8Very low164 Ų164130.4 Ų130.488%0.87783%0.833SS**  trans-177.685.8152.6-99.5-30000110.2
220D35.2Very low35.5Very low155 Ų155136.8 Ų136.883%0.82984%0.84SS**  trans-152.555.2169.1-143.3-7.9000112.8
221F31.6Very low35.8Very low209 Ų209138.7 Ų138.792%0.91784%0.836SS**  trans-137.387.8173.8-87.9-78000112
222T36.1Very low35.9Very low133 Ų133142.9 Ų142.982%0.81684%0.844SS**  trans-144.3123.1156.5-72.20000108.7
223P42.8Very low36.2Very low122 Ų122139.4 Ų139.479%0.79284%0.843SS**  trans-90141.7-16333.6-35.9000114.1
224P37.5Very low36Very low123 Ų123135.1 Ų135.180%0.79984%0.838SS**  trans-100.1146.7164.335.9-30.1000112.7
225G30.2Very low36.1Very low78 Ų78136.7 Ų136.780%0.80484%0.836SS**  trans84.1105.714300000118.7G227G225-G227 PolarHBondContact O-N 2.82Å
226S41.4Very low36.1Very low137 Ų137142.6 Ų142.696%0.95884%0.843SS**  trans-45.8130.4161.7-176.30000113.8
227G30.3Very low36.3Very low74 Ų74138.7 Ų138.776%0.76383%0.829SS**  trans-143.4143.1170.600000110.9G225G225-G227 PolarHBondContact O-N 2.82Å
228A34.9Very low36.2Very low104 Ų104144.1 Ų144.186%0.8683%0.833SS**  trans-88.4164.8-166.100000115.1
229C38.8Very low35.6Very low126 Ų126140.7 Ų140.785%0.85183%0.827SS**  trans-54137.2-176-55.30000115
230K40.2Very low35.2Very low203 Ų203142.5 Ų142.588%0.88383%0.828SS**  trans-177.373.2151.7-104.8166.3-175.5-179.80111.9
231F37.4Very low35Very low200 Ų200141.1 Ų141.188%0.87783%0.83SS**  trans-168.160.9157.4-126.1-80.7000115.6
232I36.7Very low35Very low181 Ų181135.5 Ų135.593%0.92882%0.817SS**  trans-131.695.7155.6-56.1-179.3000106.7
233G35.9Very low34.8Very low77 Ų77139.2 Ų139.279%0.79482%0.821SS**  trans-169.124.9-168.900000114.3
234S35.6Very low34.3Very low100 Ų100142 Ų14270%0.69982%0.823SS**  trans-157.8168.9169.6-169.60000109.2
235L36.5Very low34Very low155 Ų155142.9 Ų142.981%0.81283%0.827SS**  trans7652.5-170.8-56.4173.5000115.8
236H33.6Very low34.1Very low199 Ų199148.9 Ų148.992%0.92183%0.825SS**  trans-13453.7156.2-115.1-84.5000111.5
237S34Very low33.4Very low77 Ų77148.1 Ų148.154%0.53881%0.806SS.*  trans-158.1117.4172.855.10000110.4
238Y31.5Very low33.4Very low231 Ų231154.9 Ų154.991%0.90681%0.809SS**  163.9129.3125.2-81.2-56.7000109.9
239S30.1Very low33.7Very low106 Ų106155.3 Ų155.374%0.74180%0.803SS**  trans-134.9135.6177.2-98.80000109.6
240F29.2Very low33.1Very low203 Ų203155 Ų15589%0.8980%0.802SS**  trans52.9113.3160.3-77.2-91.5000119.9
241S31.5Very low32.6Very low126 Ų126151.4 Ų151.488%0.88180%0.797SS**  -146.2158.9122.9-166.70000109.8
242S30.3Very low33Very low91 Ų91147.3 Ų147.364%0.63679%0.79SS**  trans-145.1138.4-171.8170.40000111.5
243K32.7Very low32.6Very low210 Ų210150.5 Ų150.591%0.91379%0.791SS**  trans-149.6151.7156.6-72-157.8176.3-177.50111.7
244H31.6Very low32.2Very low180 Ų180155.2 Ų155.283%0.83379%0.792SS**  trans-102.6147.3-179.2-88-94.2000113.3
245T32.2Very low32.4Very low143 Ų143155 Ų15588%0.87779%0.789SS**  trans-169.4154.5138.332.50000107.7
246R31.6Very low32.2Very low204 Ų204154.8 Ų154.877%0.7779%0.787SS**  cis154.1106.2-37173.1170.9-175.3-155.6-2107.8
247E26.2Very low32.1Very low120 Ų120150.1 Ų150.156%0.56177%0.768SS**  trans58.2158.8151.9-71.2-169111.100119.6
248R30.5Very low31.9Very low217 Ų217158.2 Ų158.282%0.81979%0.787SS**  cis-154.8-172.70.6-120.5-174.7-171.8-144.1-3.1110.1
249P42.7Very low31.9Very low112 Ų112155 Ų15573%0.72778%0.778SS**  trans-118.3-172.7-155.546.7-42.1000117.2
250S24.8Very low31.9Very low119 Ų119160.4 Ų160.483%0.83278%0.782SS**  trans-147.3160.7159.362.80000113
251V30.4Very low32.6Very low128 Ų128156.3 Ų156.378%0.77678%0.776SS**  trans-156.2173.5-166.6-166.10000108.2
252P45.7Very low32.6Very low114 Ų114157.4 Ų157.474%0.7477%0.765SS**  -109.2-171.7-62.339-25.6000112.7
253R27.6Very low32.6Very low249 Ų249161.7 Ų161.794%0.9477%0.772SS**  trans-163.2143144.2-112.1167.2-165.6-166.32.8114.9
254E27.8Very low32.5Very low175 Ų175156.2 Ų156.282%0.81875%0.753SS**  trans-114.6-171.7163.4-133.2-163.4-14600107.5
255P40Very low32.6Very low97 Ų97154.6 Ų154.663%0.6376%0.755SS**  cis-155.1-163.136.243.9-19.6000118.3
256I33.3Very low32.7Very low150 Ų150155.4 Ų155.477%0.76975%0.749SS**  trans78.1128.8157.8-68.9166.1000117.6
257D30.4Very low33.4Very low100 Ų100151 Ų15154%0.53575%0.747SS.*  cis105.912716.6-171.631.4000116.2K259D257-K259 IonicContact OD1-NZ 3.2Å; D257-K259 WeakPolarHBondContact OD2-CE 3.06Å; D257-K259 IonicContact OD2-NZ 3.47Å; D257-K259 PolarHBondContact OD2-NZ 2.97Å
258R29.7Very low33.6Very low248 Ų248149.9 Ų149.994%0.93675%0.752SS**  trans-165.5154164.9-108169.5-170.9-161.91.2111.8
259K32.6Very low33.5Very low162 Ų162146 Ų14670%0.70476%0.756SS**  trans-142157.2-154.6-69.4169.9170.8125.10117.5D257D257-K259 IonicContact OD1-NZ 3.2Å; D257-K259 WeakPolarHBondContact OD2-CE 3.06Å; D257-K259 IonicContact OD2-NZ 3.47Å; D257-K259 PolarHBondContact OD2-NZ 2.97Å
260R29.3Very low33.2Very low220 Ų220146.6 Ų146.683%0.8376%0.763SS**  trans72.4170.2148.2-88.9-176.7176.5174.20.8119.2
261P44.3Very low33.4Very low118 Ų118144.7 Ų144.777%0.76676%0.763SS**  cis-117.2155.18.813.412.6000116.6
262K32Very low33.4Very low149 Ų149143.8 Ų143.865%0.64876%0.762SS**  63.2144.193.1-107.4-157.5176.2-133.50115.9D264K262-D264 WeakPolarHBondContact CE-OD1 3.33Å; K262-D264 VanDerWaalsContact NZ-CG 3.27Å; K262-D264 IonicContact NZ-OD1 2.76Å; K262-D264 PolarHBondContact NZ-OD1 3Å; K262-D264 IonicContact NZ-OD2 2.94Å; K262-D264 PolarHBondContact NZ-OD2 3.31Å
263K29.4Very low32.8Very low180 Ų180143 Ų14378%0.78376%0.76SS**  cis-162.7140.649-172.9-174.1175-173.50116.5
264D31.3Very low33Very low96 Ų96139.7 Ų139.751%0.51376%0.76SS.*  trans12.6142.6148.4-27.7-30.7000124.4K262K262-D264 WeakPolarHBondContact CE-OD1 3.33Å; K262-D264 VanDerWaalsContact NZ-CG 3.27Å; K262-D264 IonicContact NZ-OD1 2.76Å; K262-D264 PolarHBondContact NZ-OD1 3Å; K262-D264 IonicContact NZ-OD2 2.94Å; K262-D264 PolarHBondContact NZ-OD2 3.31Å
265V31.9Very low33Very low145 Ų145134.5 Ų134.588%0.87975%0.753SS**  -174.8145.9125.1144.60000113.3
266E34.6Very low33.4Very low160 Ų160135.7 Ų135.775%0.74876%0.761SS**  trans-142.1167.8178.2-94.3-80.315100106.4
267P47.8Very low33.3Very low112 Ų112134.5 Ų134.573%0.72776%0.756SS**  cis-154.1168.145.943.8-21.6000121.3
268S29.3Very low33.5Very low96 Ų96137.9 Ų137.967%0.67177%0.766SS**  trans22.8137.9137.2-550000123.3
269C28.7Very low33.4Very low135 Ų135129.5 Ų129.591%0.91276%0.756SS**  -174167.3103.5-106.60000114.6
270S36.7Very low33.3Very low125 Ų125129.6 Ų129.687%0.87476%0.764SS**  trans-125.2161-172.854.10000113.8
271G27.6Very low33.3Very low80 Ų80123.1 Ų123.183%0.82576%0.757SS**  trans-162.5161.4175.900000112.9
272S31.2Very low32.6Very low108 Ų108126.5 Ų126.576%0.75576%0.763SS**  trans-144.6147.9-158.157.20000117.4
273S33.3Very low32.5Very low99 Ų99124.9 Ų124.969%0.69277%0.77SS**  trans56.5128.4144.762.70000122.4
274L31.1Very low34Very low179 Ų179121.9 Ų121.994%0.93777%0.769SS**  178.7163.5117.6-92.9161.7000112
275G29.1Very low35.1Very low66 Ų66123.5 Ų123.568%0.6879%0.785SS**  trans-107.8-149.4178.400000113.2
276P47.5Very low34.9Very low122 Ų122120.4 Ų120.479%0.79278%0.783SS**  cis-143.2-164.67.542.9-22.3000116.5
277D31.4Very low34.7Very low124 Ų124118.5 Ų118.566%0.66379%0.787SS**  trans73.3150154.6-1060.6000120
278K34.5Very low33.8Very low172 Ų172118.5 Ų118.575%0.74879%0.789SS**  cis-159.5134.2-2-157.3171.5-150.599.60114.6
279G27.5Very low33.8Very low71 Ų71120.9 Ų120.973%0.73279%0.794SS**  trans67157.9145.200000121.5
280L30.5Very low33.8Very low165 Ų165120.9 Ų120.986%0.86479%0.79SS**  cis-154.3133.7-11.1-90.9163.1000106.6
281A30.1Very low33.5Very low84 Ų84119.8 Ų119.869%0.69479%0.789SS**  62145.189.500000115
282Q28.9Very low33.8Very low188 Ų188122.5 Ų122.588%0.87979%0.789SS**  cis-143.4-173.525.4-66.2177.7-1200113.5
283S30.7Very low33.9Very low115 Ų115123.5 Ų123.580%0.80479%0.793SS**  trans-120.2-140.4-174-56.80000114.2
284P59.6Low33.9Very low118 Ų118127.8 Ų127.877%0.76680%0.802SS**  trans-110.2-150.8-137.640.6-19000111.8
285P55.1Low33.9Very low130 Ų130128.5 Ų128.584%0.84480%0.798SS**  cis-135.1-170.9-7.342.6-23.7000115.3
286G28.1Very low34Very low80 Ų80131.1 Ų131.183%0.82580%0.802SS**  trans174.6110.2168.600000119
287S29.8Very low33.4Very low119 Ų119130.9 Ų130.983%0.83280%0.804SS**  trans-46.8136.4179.1-51.70000122.6
288S28.6Very low33.4Very low112 Ų112134.4 Ų134.478%0.78382%0.816SS**  68.8159.4124.3-147.50000124.8
289L29.9Very low33.3Very low147 Ų147131.8 Ų131.877%0.7782%0.82SS**  trans84.5102.3164.1-58.8-175.8000122.2
290T29.6Very low33.8Very low134 Ų134134.3 Ų134.382%0.82282%0.823SS**  trans39114.4133.756.90000122.2
291A29.1Very low33.7Very low103 Ų103132.3 Ų132.385%0.85182%0.823SS**  trans-149.6149.7145.800000110.9
292T34.8Very low33.9Very low136 Ų136133 Ų13383%0.83483%0.829SS**PPolyproline II helixtrans-100.7140.4-176.537.20000113.5
293P33.3Very low34.3Very low129 Ų129129.6 Ų129.684%0.83882%0.823SS**PPolyproline II helixtrans-87140.9163.40.618.3000111.3
294Q32.2Very low34.6Very low189 Ų189130.5 Ų130.588%0.88383%0.826SS**PPolyproline II helixtrans-89.3157.6-176.8-70.3-173.8-13.100114.5
295K32.8Very low33.3Very low195 Ų195129.8 Ų129.885%0.84883%0.83SS**PPolyproline II helixtrans-87.6128-179.8170.4-176.6175.5-176.90111.4
296P31.2Very low32Very low120 Ų120130.4 Ų130.478%0.77983%0.826SS**PPolyproline II helixtrans-65139.8168.5-20.733.4000112.1
297S32.9Very low32.3Very low117 Ų117133 Ų13382%0.81883%0.826SS**PPolyproline II helixtrans-90.4158.7-178.748.10000113.2
298Q31.4Very low32.4Very low199 Ų199133 Ų13393%0.9382%0.821SS**PPolyproline II helixtrans-100.4156.7171-66.8173.5-15.600110
299S32.5Very low32.8Very low117 Ų117133.2 Ų133.282%0.81882%0.82SS**  trans-127.8158.2173.455.50000111.3
300P39.6Very low32.9Very low124 Ų124136 Ų13681%0.80583%0.826SS**  trans-104.2174.4-14739.5-37.6000115.7
301S28.7Very low33.5Very low123 Ų123135.2 Ų135.286%0.8682%0.823SS**  trans-159.8146164.6-80.60000113.4
302A32.5Very low33.7Very low99 Ų99135.2 Ų135.282%0.81882%0.823SS**  trans98.7152.7176.400000116.7
303P38.8Very low33.5Very low116 Ų116134.1 Ų134.175%0.75382%0.816SS**  cis-128.8169.8-42.137.9-24.5000112.8
304P37Very low33.7Very low134 Ų134136.6 Ų136.687%0.8782%0.816SS**  trans-78.7162.9174.833.3-35.8000113.5
305A31.3Very low33.9Very low103 Ų103131.3 Ų131.385%0.85181%0.805SS**  trans-115.4175.7-167.700000115.4
306D28.8Very low33.9Very low142 Ų142128 Ų12876%0.75980%0.801SS**  trans-77.2151.7-174.6-172.714000114.2
307V33.8Very low33.9Very low136 Ų136130.6 Ų130.682%0.82480%0.803SS**  trans-146115.3170.5-176.60000110.4
308T31.8Very low33.9Very low117 Ų117129.6 Ų129.672%0.71880%0.796SS**  trans-99.9134.1177.7-28.60000112.3
309P36.1Very low34.1Very low118 Ų118127.7 Ų127.777%0.76679%0.787SS**  trans-87.8157.1170.234.3-33.4000112.8
310K33.4Very low34Very low206 Ų206129.8 Ų129.890%0.89678%0.783SS**  trans-128.8157.1167-98-172.7175-177.80111.1
311P42.3Very low33.8Very low117 Ų117128.7 Ų128.776%0.7678%0.779SS**  trans-94.7169.8-16338.1-37.4000114.4
312A31.9Very low34Very low103 Ų103130.5 Ų130.585%0.85178%0.779SS**  trans-108.6151.9160.200000110
313T31.5Very low34.9Very low112 Ų112130.3 Ų130.369%0.68778%0.777SS**  trans-122.2149.7-170.538.60000112.7
314E37.5Very low35.2Very low181 Ų181129.3 Ų129.385%0.84677%0.773SS**  trans68154.7150.7-68.5165.6159.300118.9
315A35.5Very low35.7Very low79 Ų79128.9 Ų128.965%0.65377%0.77SS**  cis-170.2172.6-24.900000110.7
316V32.7Very low36.4Very low126 Ų126129.6 Ų129.676%0.76476%0.757SS**  trans66.8117.5150.7162.80000116.4
317Q31.2Very low37.8Very low173 Ų173125.6 Ų125.681%0.80874%0.741SS**  57.5144.968.2-68.6179-46.200113.5
318S33.7Very low38.7Very low96 Ų96125.4 Ų125.467%0.67173%0.734SS**  cis-171.1146.2-14.947.80000106
319Q34.7Very low39.8Very low160 Ų160124.7 Ų124.775%0.74873%0.725SS**  170.2166.684.4-81.4-165.1-6.500110.1
320H31.5Very low40.8Very low160 Ų160123.7 Ų123.774%0.74171%0.71SS**  trans34.2140.1145.6-70.8-64.2000122
321S34.8Very low41.9Very low101 Ų101117.3 Ų117.371%0.70669%0.688SS**  cis-164.8151.6-1.8-85.30000108.9
322D33.2Very low42.7Very low161 Ų161116.6 Ų116.686%0.86168%0.677SS**  179.2158.7107.1-144.9-24.5000111.1S324D322-S324 PolarHBondContact O-N 2.7Å
323A50.6Low43.9Very low95 Ų95117.5 Ų117.579%0.78567%0.667SS**  trans-96.271.2-168.800000113.9
324S46.8Very low45.2Very low95 Ų95115.5 Ų115.566%0.66466%0.658SS**  trans-66.3148.5164.2-69.60000111.3D322 M326D322-S324 PolarHBondContact O-N 2.7Å; S324-M326 PolarHBondContact O-N 3.29Å; S324-M326 VanDerWaalsContact O-N 3.1Å
325P46.7Very low46.2Very low125 Ų125109.3 Ų109.381%0.81264%0.637SS**  trans-63.5115170.827.1-32.8000108.6S327P325-S327 PolarHBondContact O-N 2.74Å; P325-S327 VanDerWaalsContact O-N 3.15Å
326M46.8Very low47.5Very low119 Ų119107.5 Ų107.559%0.58662%0.62SS**  trans-48124.3-173-84.2-167.4-68.500111S324 E330 V331S324-M326 PolarHBondContact O-N 3.29Å; S324-M326 VanDerWaalsContact O-N 3.1Å; M326-E330 WeakPolarHBondContact CA-OE2 3.44Å; M326-E330 HydrophobicContact CB-CB 4.18Å; M326-E330 HydrophobicContact CG-CB 4.31Å; M326-V331 HydrophobicContact CB-CG2 3.84Å; M326-V331 HydrophobicContact CE-CG2 4.4Å
327S56.7Low48.8Very low58 Ų58103 Ų10341%0.40660%0.599SS.*  trans-53.7148.8175.2176.60000109.7P325 N329 E330 V331P325-S327 PolarHBondContact O-N 2.74Å; P325-S327 VanDerWaalsContact O-N 3.15Å; S327-N329 PolarHBondContact O-N 3.44Å; S327-N329 PolarHBondContact OG-N 3.33Å; S327-E330 WeakPolarHBondContact CB-OE2 3.42Å; S327-E330 PolarHBondContact N-OE2 2.86Å; S327-E330 WeakPolarHBondContact O-CA 3.32Å; S327-E330 WeakPolarHBondContact O-CB 3.19Å; S327-E330 PolarHBondContact O-N 2.84Å; S327-V331 PolarHBondContact O-N 2.96Å
328I53.8Low50.2Low132 Ų13296.9 Ų96.968%0.67758%0.578SS**Hα-helixtrans-54.7-30.7176.3-128.9167.8000110.7I332I328-I332 HydrophobicContact CG2-CD1 4.33Å; I328-I332 WeakPolarHBondContact O-CB 3.42Å; I328-I332 WeakPolarHBondContact O-CD1 3.32Å; I328-I332 WeakPolarHBondContact O-CG1 3.38Å; I328-I332 PolarHBondContact O-N 2.94Å
329N54.8Low51.3Low102 Ų10295.7 Ų95.755%0.54557%0.569SS.*Hα-helixtrans-71.3-33.6173.7-67.1-21.1000113.4S327 I332 L333S327-N329 PolarHBondContact O-N 3.44Å; S327-N329 PolarHBondContact OG-N 3.33Å; N329-I332 PolarHBondContact O-N 3.05Å; N329-L333 VanDerWaalsContact O-CB 3.27Å; N329-L333 WeakPolarHBondContact O-CB 3.46Å; N329-L333 WeakPolarHBondContact O-CD1 3.25Å; N329-L333 WeakPolarHBondContact O-CG 3.41Å; N329-L333 PolarHBondContact O-N 2.87Å
330E56.8Low52.8Low96 Ų9694.2 Ų94.245%0.44956%0.56SS.*Hα-helixtrans-74.4-36.3175.6-68.8173.7134.100111.9M326 S327 L333 S334M326-E330 WeakPolarHBondContact CA-OE2 3.44Å; M326-E330 HydrophobicContact CB-CB 4.18Å; M326-E330 HydrophobicContact CG-CB 4.31Å; S327-E330 WeakPolarHBondContact CB-OE2 3.42Å; S327-E330 PolarHBondContact N-OE2 2.86Å; S327-E330 WeakPolarHBondContact O-CA 3.32Å; S327-E330 WeakPolarHBondContact O-CB 3.19Å; S327-E330 PolarHBondContact O-N 2.84Å; E330-L333 PolarHBondContact O-N 3.11Å; E330-S334 VanDerWaalsContact O-CB 3.3Å; E330-S334 WeakPolarHBondContact O-CB 3.19Å; E330-S334 PolarHBondContact O-N 2.72Å; E330-S334 PolarHBondContact O-OG 2.73Å
331V56.8Low54.4Low72 Ų7292 Ų9244%0.43655%0.553SS.*Hα-helixtrans-63.1-44.7169.5-179.40000109.9M326 S327 S334 A335M326-V331 HydrophobicContact CB-CG2 3.84Å; M326-V331 HydrophobicContact CE-CG2 4.4Å; S327-V331 PolarHBondContact O-N 2.96Å; V331-S334 PolarHBondContact O-N 2.93Å; V331-A335 WeakPolarHBondContact O-CB 3.37Å; V331-A335 PolarHBondContact O-N 2.86Å
332I58.2Low55.9Low103 Ų10391.3 Ų91.353%0.52854%0.541SS..Hα-helixtrans-65.7-37.8175.6-72165000111.9I328 N329 S336I328-I332 HydrophobicContact CG2-CD1 4.33Å; I328-I332 WeakPolarHBondContact O-CB 3.42Å; I328-I332 WeakPolarHBondContact O-CD1 3.32Å; I328-I332 WeakPolarHBondContact O-CG1 3.38Å; I328-I332 PolarHBondContact O-N 2.94Å; N329-I332 PolarHBondContact O-N 3.05Å; I332-S336 WeakPolarHBondContact O-CB 3.32Å; I332-S336 PolarHBondContact O-N 2.92Å
333L58.3Low57.4Low122 Ų12288.6 Ų88.664%0.63953%0.526SS*.Hα-helixtrans-69.9-42.5176.8-78.4164.3000111.9N329 E330 S336 G337N329-L333 VanDerWaalsContact O-CB 3.27Å; N329-L333 WeakPolarHBondContact O-CB 3.46Å; N329-L333 WeakPolarHBondContact O-CD1 3.25Å; N329-L333 WeakPolarHBondContact O-CG 3.41Å; N329-L333 PolarHBondContact O-N 2.87Å; E330-L333 PolarHBondContact O-N 3.11Å; L333-S336 PolarHBondContact O-N 2.76Å; L333-G337 PolarHBondContact O-N 2.63Å
334S59Low58.2Low70 Ų7087.6 Ų87.649%0.4951%0.513SS..Hα-helixtrans-65.8-41.9174.2-64.70000111.7E330 V331 G337 A338E330-S334 VanDerWaalsContact O-CB 3.3Å; E330-S334 WeakPolarHBondContact O-CB 3.19Å; E330-S334 PolarHBondContact O-N 2.72Å; E330-S334 PolarHBondContact O-OG 2.73Å; V331-S334 PolarHBondContact O-N 2.93Å; S334-G337 PolarHBondContact O-N 2.92Å; S334-A338 WeakPolarHBondContact O-CB 3.42Å; S334-A338 PolarHBondContact O-N 2.92Å
335A58.1Low58.9Low50 Ų5087.8 Ų87.841%0.41351%0.507SS..Hα-helixtrans-64.8-40.2172.900000111.8V331 G337 A338 C339V331-A335 WeakPolarHBondContact O-CB 3.37Å; V331-A335 PolarHBondContact O-N 2.86Å; A335-G337 VanDerWaalsContact C-N 3.35Å; A335-A338 PolarHBondContact O-N 3.03Å; A335-C339 WeakPolarHBondContact O-CB 3.38Å; A335-C339 PolarHBondContact O-N 3.12Å; A335-C339 PolarHBondContact O-SG 2.86Å
336S61.7Low59.8Low41 Ų4188 Ų8829%0.28750%0.496SS..Hα-helixtrans-63.8-40174-171.40000111.6I332 L333 K340I332-S336 WeakPolarHBondContact O-CB 3.32Å; I332-S336 PolarHBondContact O-N 2.92Å; L333-S336 PolarHBondContact O-N 2.76Å; S336-K340 WeakPolarHBondContact O-CB 3.33Å; S336-K340 WeakPolarHBondContact O-CD 3.31Å; S336-K340 WeakPolarHBondContact O-CG 3.26Å; S336-K340 PolarHBondContact O-N 2.79Å; S336-K340 WeakPolarHBondContact OG-CE 3.43Å; S336-K340 PolarHBondContact OG-NZ 2.76Å
337G60.2Low60.6Low31 Ų3186 Ų8632%0.3249%0.494SS..Hα-helixtrans-63.6-45173.100000112.4L333 S334 A335 K340 L341L333-G337 PolarHBondContact O-N 2.63Å; S334-G337 PolarHBondContact O-N 2.92Å; A335-G337 VanDerWaalsContact C-N 3.35Å; G337-K340 PolarHBondContact O-N 3.01Å; G337-L341 WeakPolarHBondContact O-CB 3.46Å; G337-L341 PolarHBondContact O-N 3.14Å
338A60.8Low60.9Low46 Ų4691 Ų9138%0.3851%0.506SS..Hα-helixtrans-62.7-45.8175.400000112S334 A335 L341 I342S334-A338 WeakPolarHBondContact O-CB 3.42Å; S334-A338 PolarHBondContact O-N 2.92Å; A335-A338 PolarHBondContact O-N 3.03Å; A338-L341 WeakPolarHBondContact O-CB 3.35Å; A338-L341 PolarHBondContact O-N 3.45Å; A338-I342 VanDerWaalsContact O-CG1 3.27Å; A338-I342 WeakPolarHBondContact O-CG1 2.87Å; A338-I342 PolarHBondContact O-N 3.41Å
339C57.9Low61.1Low71 Ų7188 Ų8848%0.4850%0.495SS..Hα-helixtrans-62.1-44.8174.7-69.80000111.8A335 L341 I342 D343A335-C339 WeakPolarHBondContact O-CB 3.38Å; A335-C339 PolarHBondContact O-N 3.12Å; A335-C339 PolarHBondContact O-SG 2.86Å; C339-L341 VanDerWaalsContact C-N 3.29Å; C339-L341 PolarHBondContact O-N 3.06Å; C339-I342 CarbonylContact O-C 3.59Å; C339-I342 PolarHBondContact O-N 3.02Å; C339-I342 VanDerWaalsContact O-N 3.12Å; C339-D343 WeakPolarHBondContact O-CB 3.3Å; C339-D343 PolarHBondContact O-N 2.89Å
340K65.9Low61.1Low129 Ų12989.9 Ų89.956%0.56150%0.499SS*.Hα-helixtrans-60.8-36.1174.5-74.7162-178.71530112.5S336 G337 S344S336-K340 WeakPolarHBondContact O-CB 3.33Å; S336-K340 WeakPolarHBondContact O-CD 3.31Å; S336-K340 WeakPolarHBondContact O-CG 3.26Å; S336-K340 PolarHBondContact O-N 2.79Å; S336-K340 WeakPolarHBondContact OG-CE 3.43Å; S336-K340 PolarHBondContact OG-NZ 2.76Å; G337-K340 PolarHBondContact O-N 3.01Å; K340-S344 VanDerWaalsContact O-CB 3.22Å; K340-S344 WeakPolarHBondContact O-CB 3.19Å; K340-S344 PolarHBondContact O-N 2.91Å; K340-S344 PolarHBondContact O-OG 3.36Å
341L65.3Low61.1Low112 Ų11288.2 Ų88.259%0.58650%0.497SS*.Hα-helixtrans-67.8-43.5172.3-89.9164.3000111.9G337 A338 C339 S344 L345G337-L341 WeakPolarHBondContact O-CB 3.46Å; G337-L341 PolarHBondContact O-N 3.14Å; A338-L341 WeakPolarHBondContact O-CB 3.35Å; A338-L341 PolarHBondContact O-N 3.45Å; C339-L341 VanDerWaalsContact C-N 3.29Å; C339-L341 PolarHBondContact O-N 3.06Å; L341-S344 PolarHBondContact O-N 2.74Å; L341-L345 VanDerWaalsContact O-CB 3.29Å; L341-L345 WeakPolarHBondContact O-CB 3.31Å; L341-L345 WeakPolarHBondContact O-CG 3.36Å; L341-L345 PolarHBondContact O-N 2.89Å
342I66.8Low61.1Low87 Ų8786.7 Ų86.745%0.44649%0.49SS..Hα-helixtrans-63.1-46176.4-69.9162.4000110.6A338 C339 S344 L345 H346A338-I342 VanDerWaalsContact O-CG1 3.27Å; A338-I342 WeakPolarHBondContact O-CG1 2.87Å; A338-I342 PolarHBondContact O-N 3.41Å; C339-I342 CarbonylContact O-C 3.59Å; C339-I342 PolarHBondContact O-N 3.02Å; C339-I342 VanDerWaalsContact O-N 3.12Å; I342-S344 PolarHBondContact O-N 2.95Å; I342-L345 PolarHBondContact O-N 2.92Å; I342-H346 VanDerWaalsContact O-CB 3.29Å; I342-H346 WeakPolarHBondContact O-CB 3.27Å; I342-H346 PolarHBondContact O-CD2 2.71Å; I342-H346 PolarHBondContact O-N 2.86Å
343D64.3Low61Low104 Ų10490.6 Ų90.656%0.55650%0.498SS*.Hα-helixtrans-63.1-40.1175.6-72.9-34.3000111.8C339 H346 S347C339-D343 WeakPolarHBondContact O-CB 3.3Å; C339-D343 PolarHBondContact O-N 2.89Å; D343-H346 PolarHBondContact O-N 2.9Å; D343-S347 WeakPolarHBondContact O-CB 3.4Å; D343-S347 PolarHBondContact O-N 3.33Å
344S66.3Low60.9Low74 Ų7490.9 Ų90.952%0.51750%0.497SS..Hα-helixtrans-66-41.4174.7-620000111.9K340 L341 I342 Y348K340-S344 VanDerWaalsContact O-CB 3.22Å; K340-S344 WeakPolarHBondContact O-CB 3.19Å; K340-S344 PolarHBondContact O-N 2.91Å; K340-S344 PolarHBondContact O-OG 3.36Å; L341-S344 PolarHBondContact O-N 2.74Å; I342-S344 PolarHBondContact O-N 2.95Å; S344-Y348 VanDerWaalsContact O-CB 3.26Å; S344-Y348 WeakPolarHBondContact O-CB 3.33Å; S344-Y348 PolarHBondContact O-N 2.91Å
345L62.9Low60.9Low100 Ų10092 Ų9252%0.52450%0.497SS..Hα-helixtrans-70.2-36.6176.3-74.2167000112L341 I342 C349L341-L345 VanDerWaalsContact O-CB 3.29Å; L341-L345 WeakPolarHBondContact O-CB 3.31Å; L341-L345 WeakPolarHBondContact O-CG 3.36Å; L341-L345 PolarHBondContact O-N 2.89Å; I342-L345 PolarHBondContact O-N 2.92Å; L345-C349 VanDerWaalsContact O-CB 3.28Å; L345-C349 WeakPolarHBondContact O-CB 3.43Å; L345-C349 PolarHBondContact O-N 3.28Å; L345-C349 PolarHBondContact O-SG 2.88Å
346H64.6Low61.1Low128 Ų12896.5 Ų96.559%0.59351%0.507SS*.Hα-helixtrans-67-46.3173.1-87.1-136.5000110.6I342 D343 Y348 C349 F350I342-H346 VanDerWaalsContact O-CB 3.29Å; I342-H346 WeakPolarHBondContact O-CB 3.27Å; I342-H346 PolarHBondContact O-CD2 2.71Å; I342-H346 PolarHBondContact O-N 2.86Å; D343-H346 PolarHBondContact O-N 2.9Å; H346-Y348 PolarHBondContact O-N 3.32Å; H346-C349 CarbonylContact O-C 3.57Å; H346-C349 PolarHBondContact O-N 3.42Å; H346-F350 WeakPolarHBondContact O-CB 3.02Å; H346-F350 PolarHBondContact O-N 3Å
347S64.2Low61.3Low79 Ų7998.2 Ų98.255%0.55252%0.519SS*.Hα-helixtrans-60-42.8173.9-175.60000111.8D343 F350 S351D343-S347 WeakPolarHBondContact O-CB 3.4Å; D343-S347 PolarHBondContact O-N 3.33Å; S347-F350 PolarHBondContact O-N 2.73Å; S347-S351 WeakPolarHBondContact O-CB 3.43Å; S347-S351 PolarHBondContact O-N 2.86Å; S347-S351 PolarHBondContact O-OG 2.87Å
348Y62.1Low61.8Low163 Ų163102.4 Ų102.464%0.63953%0.53SS*.Hα-helixtrans-63.1-42.7172.6-174.4-98.3000112.2S344 H346 F350 S351 S352S344-Y348 VanDerWaalsContact O-CB 3.26Å; S344-Y348 WeakPolarHBondContact O-CB 3.33Å; S344-Y348 PolarHBondContact O-N 2.91Å; H346-Y348 PolarHBondContact O-N 3.32Å; Y348-F350 PolarHBondContact O-N 3.19Å; Y348-S351 WeakPolarHBondContact CA-OG 3.38Å; Y348-S351 PolarHBondContact O-OG 3.03Å; Y348-S351 VanDerWaalsContact O-OG 3.12Å; Y348-S352 WeakPolarHBondContact O-CB 3.28Å; Y348-S352 PolarHBondContact O-N 2.85Å
349C58.4Low62.4Low67 Ų67103.8 Ų103.845%0.45353%0.534SS..Hα-helixtrans-67.3-34175.5-730000113L345 H346 R353L345-C349 VanDerWaalsContact O-CB 3.28Å; L345-C349 WeakPolarHBondContact O-CB 3.43Å; L345-C349 PolarHBondContact O-N 3.28Å; L345-C349 PolarHBondContact O-SG 2.88Å; H346-C349 CarbonylContact O-C 3.57Å; H346-C349 PolarHBondContact O-N 3.42Å; C349-R353 VanDerWaalsContact O-CG 3.27Å; C349-R353 WeakPolarHBondContact O-CG 3.31Å; C349-R353 PolarHBondContact O-N 3.29Å; C349-R353 VanDerWaalsContact O-N 3.08Å
350F55.3Low63Low143 Ų143103.4 Ų103.463%0.62753%0.531SS*.Hα-helixtrans-75.8-45.4178.9-133.6-92.4000111.5H346 S347 Y348 S352 R353 Q354H346-F350 WeakPolarHBondContact O-CB 3.02Å; H346-F350 PolarHBondContact O-N 3Å; S347-F350 PolarHBondContact O-N 2.73Å; Y348-F350 PolarHBondContact O-N 3.19Å; F350-S352 VanDerWaalsContact C-N 3.35Å; F350-R353 WeakPolarHBondContact O-CB 3.2Å; F350-R353 PolarHBondContact O-N 3.09Å; F350-R353 VanDerWaalsContact O-N 3.13Å; F350-Q354 PolarHBondContact O-N 3.15Å
351S57.3Low63.5Low60 Ų60100 Ų10042%0.4252%0.523SS..Hα-helixtrans-64.3-37.6172.6570000111.8S347 Y348 R353 Q354 N355S347-S351 WeakPolarHBondContact O-CB 3.43Å; S347-S351 PolarHBondContact O-N 2.86Å; S347-S351 PolarHBondContact O-OG 2.87Å; Y348-S351 WeakPolarHBondContact CA-OG 3.38Å; Y348-S351 PolarHBondContact O-OG 3.03Å; Y348-S351 VanDerWaalsContact O-OG 3.12Å; S351-R353 VanDerWaalsContact C-N 3.32Å; S351-R353 PolarHBondContact O-N 3.35Å; S351-Q354 PolarHBondContact O-N 2.88Å; S351-N355 VanDerWaalsContact O-CB 3.28Å; S351-N355 WeakPolarHBondContact O-CB 3.46Å; S351-N355 PolarHBondContact O-N 2.82Å
352S55.1Low64.2Low41 Ų4199.1 Ų99.129%0.28752%0.518SS..Hα-helixtrans-60.1-38.1169.8-177.80000112.5Y348 F350 N355 K356Y348-S352 WeakPolarHBondContact O-CB 3.28Å; Y348-S352 PolarHBondContact O-N 2.85Å; F350-S352 VanDerWaalsContact C-N 3.35Å; S352-N355 PolarHBondContact O-N 2.84Å; S352-K356 WeakPolarHBondContact O-CG 3.22Å; S352-K356 PolarHBondContact O-N 3.37Å
353R57.2Low64.9Low184 Ų184102.2 Ų102.269%0.69452%0.524SS*.Hα-helixtrans-67.7-39.5173.9-75.1168.1-175.3-104.14.7112.6C349 F350 S351 K356 S357C349-R353 VanDerWaalsContact O-CG 3.27Å; C349-R353 WeakPolarHBondContact O-CG 3.31Å; C349-R353 PolarHBondContact O-N 3.29Å; C349-R353 VanDerWaalsContact O-N 3.08Å; F350-R353 WeakPolarHBondContact O-CB 3.2Å; F350-R353 PolarHBondContact O-N 3.09Å; F350-R353 VanDerWaalsContact O-N 3.13Å; S351-R353 VanDerWaalsContact C-N 3.32Å; S351-R353 PolarHBondContact O-N 3.35Å; R353-K356 PolarHBondContact O-N 2.88Å; R353-S357 PolarHBondContact O-N 2.96Å
354Q55.4Low65.9Low129 Ų129103.1 Ų103.160%0.60353%0.525SS*.Hα-helixtrans-71.2-36173.6-67.5-164.11.500112.7F350 S351 K356 S357 Q358F350-Q354 PolarHBondContact O-N 3.15Å; S351-Q354 PolarHBondContact O-N 2.88Å; Q354-K356 VanDerWaalsContact C-N 3.29Å; Q354-K356 PolarHBondContact O-N 2.6Å; Q354-S357 PolarHBondContact O-N 2.89Å; Q354-S357 PolarHBondContact O-OG 2.95Å; Q354-Q358 WeakPolarHBondContact O-CB 3.31Å; Q354-Q358 PolarHBondContact O-N 2.84Å
355N59.4Low66.9Low92 Ų92104.6 Ų104.649%0.49252%0.524SS..Hα-helixtrans-64.8-35.9174.9-160.5-19.2000110.6S351 S352 S357 Q358 V359S351-N355 VanDerWaalsContact O-CB 3.28Å; S351-N355 WeakPolarHBondContact O-CB 3.46Å; S351-N355 PolarHBondContact O-N 2.82Å; S352-N355 PolarHBondContact O-N 2.84Å; N355-S357 PolarHBondContact O-N 2.88Å; N355-Q358 PolarHBondContact O-N 2.95Å; N355-V359 WeakPolarHBondContact O-CB 3.21Å; N355-V359 VanDerWaalsContact O-CG2 3.27Å; N355-V359 WeakPolarHBondContact O-CG2 3.22Å; N355-V359 PolarHBondContact O-N 2.91Å
356K61.8Low68.1Low146 Ų146103.9 Ų103.964%0.63552%0.524SS*.Hα-helixtrans-61-42171.4-76.9171.9-176.7179.70113.5S352 R353 Q354 C360S352-K356 WeakPolarHBondContact O-CG 3.22Å; S352-K356 PolarHBondContact O-N 3.37Å; R353-K356 PolarHBondContact O-N 2.88Å; Q354-K356 VanDerWaalsContact C-N 3.29Å; Q354-K356 PolarHBondContact O-N 2.6Å; K356-C360 WeakPolarHBondContact O-CB 3.34Å; K356-C360 PolarHBondContact O-N 2.93Å
357S67Low69.4Low76 Ų76103.1 Ų103.153%0.53152%0.52SS..Hα-helixtrans-72.3-35175.859.60000112.3R353 Q354 N355 C360 C361R353-S357 PolarHBondContact O-N 2.96Å; Q354-S357 PolarHBondContact O-N 2.89Å; Q354-S357 PolarHBondContact O-OG 2.95Å; N355-S357 PolarHBondContact O-N 2.88Å; S357-C360 PolarHBondContact O-N 2.94Å; S357-C361 WeakPolarHBondContact O-CB 3.36Å; S357-C361 PolarHBondContact O-N 3.43Å
358Q69.9Low70.8Confident120 Ų120106 Ų10656%0.56152%0.523SS*.Hα-helixtrans-64.3-44.1173-167.6173.112.200111.9Q354 N355 C360 C361 L362Q354-Q358 WeakPolarHBondContact O-CB 3.31Å; Q354-Q358 PolarHBondContact O-N 2.84Å; N355-Q358 PolarHBondContact O-N 2.95Å; Q358-C360 VanDerWaalsContact C-N 3.34Å; Q358-C360 PolarHBondContact O-N 3.07Å; Q358-C361 PolarHBondContact O-N 2.92Å; Q358-L362 HydrophobicContact CG-CD1 4.32Å; Q358-L362 WeakPolarHBondContact O-CB 3.4Å; Q358-L362 VanDerWaalsContact O-CG 3.3Å; Q358-L362 WeakPolarHBondContact O-CG 3.38Å; Q358-L362 PolarHBondContact O-N 2.68Å
359V73.1Confident72Confident75 Ų75104.3 Ų104.346%0.45552%0.519SS..Hα-helixtrans-65.1-35173.9168.40000111.8N355 R363N355-V359 WeakPolarHBondContact O-CB 3.21Å; N355-V359 VanDerWaalsContact O-CG2 3.27Å; N355-V359 WeakPolarHBondContact O-CG2 3.22Å; N355-V359 PolarHBondContact O-N 2.91Å; V359-R363 VanDerWaalsContact O-CB 3.29Å; V359-R363 WeakPolarHBondContact O-CB 3.42Å; V359-R363 PolarHBondContact O-N 3.07Å
360C72.1Confident73.5Confident62 Ų62104.8 Ų104.842%0.41952%0.517SS..Hα-helixtrans-65.2-47.7172.8-160.70000111.4K356 S357 Q358 L362 R363 E364K356-C360 WeakPolarHBondContact O-CB 3.34Å; K356-C360 PolarHBondContact O-N 2.93Å; S357-C360 PolarHBondContact O-N 2.94Å; Q358-C360 VanDerWaalsContact C-N 3.34Å; Q358-C360 PolarHBondContact O-N 3.07Å; C360-L362 PolarHBondContact O-N 2.77Å; C360-R363 WeakPolarHBondContact O-CB 3.28Å; C360-R363 PolarHBondContact O-N 3.37Å; C360-R363 VanDerWaalsContact O-N 3.16Å; C360-E364 WeakPolarHBondContact O-CG 3.47Å; C360-E364 PolarHBondContact O-N 2.98Å
361C75.8Confident75.2Confident59 Ų5999.9 Ų99.940%0.39951%0.506SS..Hα-helixtrans-60.4-42.6175.9-176.70000112.1S357 Q358 E364 Q365S357-C361 WeakPolarHBondContact O-CB 3.36Å; S357-C361 PolarHBondContact O-N 3.43Å; Q358-C361 PolarHBondContact O-N 2.92Å; C361-E364 PolarHBondContact O-N 3.13Å; C361-Q365 WeakPolarHBondContact O-CB 3.48Å; C361-Q365 VanDerWaalsContact O-CG 3.26Å; C361-Q365 WeakPolarHBondContact O-CG 3.41Å; C361-Q365 PolarHBondContact O-N 3.06Å; C361-Q365 PolarHBondContact SG-NE2 3.37Å
362L79.3Confident76.9Confident92 Ų92101 Ų10148%0.48251%0.505SS..Hα-helixtrans-65.3-38.4174.8-72.3169.8000112.2Q358 C360 Q365 V366Q358-L362 HydrophobicContact CG-CD1 4.32Å; Q358-L362 WeakPolarHBondContact O-CB 3.4Å; Q358-L362 VanDerWaalsContact O-CG 3.3Å; Q358-L362 WeakPolarHBondContact O-CG 3.38Å; Q358-L362 PolarHBondContact O-N 2.68Å; C360-L362 PolarHBondContact O-N 2.77Å; L362-Q365 PolarHBondContact O-N 2.82Å; L362-V366 WeakPolarHBondContact O-CB 3.48Å; L362-V366 VanDerWaalsContact O-CG2 3.3Å; L362-V366 WeakPolarHBondContact O-CG2 3.42Å; L362-V366 PolarHBondContact O-N 3.39Å
363R81.3Confident78.6Confident152 Ų152102.2 Ų102.257%0.57451%0.508SS*.Hα-helixtrans-61.3-50.2173.1174-179.2-66-82.10111.4V359 C360 Q365 V366 E367V359-R363 VanDerWaalsContact O-CB 3.29Å; V359-R363 WeakPolarHBondContact O-CB 3.42Å; V359-R363 PolarHBondContact O-N 3.07Å; C360-R363 WeakPolarHBondContact O-CB 3.28Å; C360-R363 PolarHBondContact O-N 3.37Å; C360-R363 VanDerWaalsContact O-N 3.16Å; R363-Q365 VanDerWaalsContact C-N 3.3Å; R363-Q365 PolarHBondContact O-N 2.94Å; R363-V366 PolarHBondContact O-N 2.96Å; R363-V366 VanDerWaalsContact O-N 3.15Å; R363-E367 HydrophobicContact CG-CG 4.44Å; R363-E367 WeakPolarHBondContact CG-OE1 3.41Å; R363-E367 IonicContact NH1-OE1 3.75Å; R363-E367 WeakPolarHBondContact O-CB 3.44Å; R363-E367 WeakPolarHBondContact O-CG 3.37Å; R363-E367 PolarHBondContact O-N 2.89Å
364E86.1Confident80.1Confident123 Ų123101 Ų10158%0.57551%0.508SS*.Hα-helixtrans-59.3-40.4176.5-72.9172.2-150.600112C360 C361 E367 K368C360-E364 WeakPolarHBondContact O-CG 3.47Å; C360-E364 PolarHBondContact O-N 2.98Å; C361-E364 PolarHBondContact O-N 3.13Å; E364-E367 PolarHBondContact O-N 2.73Å; E364-K368 WeakPolarHBondContact O-CB 3.36Å; E364-K368 PolarHBondContact O-N 3.02Å
365Q86.3Confident81.7Confident105 Ų10597.6 Ų97.649%0.49150%0.498SS..Hα-helixtrans-63.8-43.2173.9-73.317835.400112.2C361 L362 R363 K368 K369C361-Q365 WeakPolarHBondContact O-CB 3.48Å; C361-Q365 VanDerWaalsContact O-CG 3.26Å; C361-Q365 WeakPolarHBondContact O-CG 3.41Å; C361-Q365 PolarHBondContact O-N 3.06Å; C361-Q365 PolarHBondContact SG-NE2 3.37Å; L362-Q365 PolarHBondContact O-N 2.82Å; R363-Q365 VanDerWaalsContact C-N 3.3Å; R363-Q365 PolarHBondContact O-N 2.94Å; Q365-K368 PolarHBondContact O-N 2.9Å; Q365-K369 WeakPolarHBondContact O-CB 3.42Å; Q365-K369 WeakPolarHBondContact O-CG 3.19Å; Q365-K369 PolarHBondContact O-N 3.29Å
366V89.3Confident83.1Confident86 Ų8697.2 Ų97.252%0.52150%0.496SS..Hα-helixtrans-66.2-41176.6166.70000111.5L362 R363 K369 N370L362-V366 WeakPolarHBondContact O-CB 3.48Å; L362-V366 VanDerWaalsContact O-CG2 3.3Å; L362-V366 WeakPolarHBondContact O-CG2 3.42Å; L362-V366 PolarHBondContact O-N 3.39Å; R363-V366 PolarHBondContact O-N 2.96Å; R363-V366 VanDerWaalsContact O-N 3.15Å; V366-K369 PolarHBondContact O-N 3.03Å; V366-N370 WeakPolarHBondContact CG1-ND2 3.42Å; V366-N370 WeakPolarHBondContact O-CB 3.39Å; V366-N370 PolarHBondContact O-N 2.98Å; V366-N370 PolarHBondContact O-ND2 2.97Å
367E92Very high84.3Confident111 Ų11198.3 Ų98.352%0.51950%0.496SS..Hα-helixtrans-66.9-42.5177-73174.4-161.200111.2R363 E364 N370 G371R363-E367 HydrophobicContact CG-CG 4.44Å; R363-E367 WeakPolarHBondContact CG-OE1 3.41Å; R363-E367 IonicContact NH1-OE1 3.75Å; R363-E367 WeakPolarHBondContact O-CB 3.44Å; R363-E367 WeakPolarHBondContact O-CG 3.37Å; R363-E367 PolarHBondContact O-N 2.89Å; E364-E367 PolarHBondContact O-N 2.73Å; E367-N370 PolarHBondContact O-N 2.89Å; E367-G371 PolarHBondContact O-N 2.75Å
368K92.3Very high85.4Confident141 Ų141100 Ų10061%0.61350%0.495SS*.Hα-helixtrans-59.4-46.5170.6-179.4177.9176.7179.40112.1E364 Q365 N370 G371 E372E364-K368 WeakPolarHBondContact O-CB 3.36Å; E364-K368 PolarHBondContact O-N 3.02Å; Q365-K368 PolarHBondContact O-N 2.9Å; K368-N370 VanDerWaalsContact C-N 3.33Å; K368-N370 PolarHBondContact O-N 3.33Å; K368-G371 WeakPolarHBondContact O-CA 3.46Å; K368-G371 PolarHBondContact O-N 3.06Å; K368-G371 VanDerWaalsContact O-N 3.08Å; K368-E372 WeakPolarHBondContact CE-OE1 3.43Å; K368-E372 WeakPolarHBondContact O-CG 3.44Å; K368-E372 PolarHBondContact O-N 2.71Å
369K88.9Confident86.2Confident127 Ų127101.5 Ų101.555%0.55250%0.496SS*.Hα-helixtrans-64.6-35.7177.5-74.3-74163.3-159.90112.4Q365 V366 G371 E372 L373Q365-K369 WeakPolarHBondContact O-CB 3.42Å; Q365-K369 WeakPolarHBondContact O-CG 3.19Å; Q365-K369 PolarHBondContact O-N 3.29Å; V366-K369 PolarHBondContact O-N 3.03Å; K369-G371 VanDerWaalsContact C-N 3.35Å; K369-E372 WeakPolarHBondContact CD-OE2 3.48Å; K369-E372 WeakPolarHBondContact CE-OE2 3.4Å; K369-E372 IonicContact NZ-OE1 3.81Å; K369-E372 IonicContact NZ-OE2 2.69Å; K369-E372 PolarHBondContact NZ-OE2 3.16Å; K369-E372 PolarHBondContact O-N 2.94Å; K369-L373 VanDerWaalsContact O-CB 3.3Å; K369-L373 WeakPolarHBondContact O-CB 3.32Å; K369-L373 PolarHBondContact O-N 3.07Å
370N88Confident86.8Confident77 Ų77101.5 Ų101.541%0.41250%0.496SS..Hα-helixtrans-66.9-34171-80.5-54.4000112.5V366 E367 K368 K374V366-N370 WeakPolarHBondContact CG1-ND2 3.42Å; V366-N370 WeakPolarHBondContact O-CB 3.39Å; V366-N370 PolarHBondContact O-N 2.98Å; V366-N370 PolarHBondContact O-ND2 2.97Å; E367-N370 PolarHBondContact O-N 2.89Å; K368-N370 VanDerWaalsContact C-N 3.33Å; K368-N370 PolarHBondContact O-N 3.33Å; N370-K374 WeakPolarHBondContact O-CB 3.34Å; N370-K374 VanDerWaalsContact O-CG 3.29Å; N370-K374 WeakPolarHBondContact O-CG 3.49Å; N370-K374 PolarHBondContact O-N 3.05Å
371G92.1Very high87.7Confident39 Ų39101.9 Ų101.940%0.40250%0.499SS..Hα-helixtrans-63.7-48.7169.300000112.9E367 K368 K369 L373 K374 S375E367-G371 PolarHBondContact O-N 2.75Å; K368-G371 WeakPolarHBondContact O-CA 3.46Å; K368-G371 PolarHBondContact O-N 3.06Å; K368-G371 VanDerWaalsContact O-N 3.08Å; K369-G371 VanDerWaalsContact C-N 3.35Å; G371-L373 VanDerWaalsContact C-N 3.32Å; G371-L373 PolarHBondContact O-N 2.92Å; G371-K374 PolarHBondContact O-N 3.48Å; G371-S375 PolarHBondContact O-N 3.18Å
372E92.8Very high88.3Confident83 Ų83105.8 Ų105.839%0.38851%0.506SS..Hα-helixtrans-57.4-43.5174.2-70.3172.9-161.800111.4K368 K369 S375 L376K368-E372 WeakPolarHBondContact CE-OE1 3.43Å; K368-E372 WeakPolarHBondContact O-CG 3.44Å; K368-E372 PolarHBondContact O-N 2.71Å; K369-E372 WeakPolarHBondContact CD-OE2 3.48Å; K369-E372 WeakPolarHBondContact CE-OE2 3.4Å; K369-E372 IonicContact NZ-OE1 3.81Å; K369-E372 IonicContact NZ-OE2 2.69Å; K369-E372 PolarHBondContact NZ-OE2 3.16Å; K369-E372 PolarHBondContact O-N 2.94Å; E372-S375 PolarHBondContact O-N 2.8Å; E372-L376 WeakPolarHBondContact O-CB 3.37Å; E372-L376 PolarHBondContact O-N 2.96Å
373L90.1Very high88.7Confident68 Ų68104.2 Ų104.236%0.35650%0.502SS..Hα-helixtrans-67.9-40.3178-177.460.5000112.9K369 G371 L376 R377K369-L373 VanDerWaalsContact O-CB 3.3Å; K369-L373 WeakPolarHBondContact O-CB 3.32Å; K369-L373 PolarHBondContact O-N 3.07Å; G371-L373 VanDerWaalsContact C-N 3.32Å; G371-L373 PolarHBondContact O-N 2.92Å; L373-L376 PolarHBondContact O-N 2.98Å; L373-R377 HydrophobicContact CD1-CG 4.46Å; L373-R377 WeakPolarHBondContact O-CB 3.47Å; L373-R377 WeakPolarHBondContact O-CG 3.49Å; L373-R377 PolarHBondContact O-N 2.89Å
374K90.1Very high89Confident158 Ų158100.3 Ų100.369%0.68749%0.492SS*.Hα-helixtrans-60.9-44.3172.6-78172.8179.8178.90111.1N370 G371 R377 Q378N370-K374 WeakPolarHBondContact O-CB 3.34Å; N370-K374 VanDerWaalsContact O-CG 3.29Å; N370-K374 WeakPolarHBondContact O-CG 3.49Å; N370-K374 PolarHBondContact O-N 3.05Å; G371-K374 PolarHBondContact O-N 3.48Å; K374-R377 PolarHBondContact O-N 3.08Å; K374-Q378 PolarHBondContact O-N 2.91Å
375S87.8Confident89.1Confident58 Ų5897.3 Ų97.341%0.40649%0.485SS..Hα-helixtrans-63-40.7175177.80000112.5G371 E372 Q378 R379G371-S375 PolarHBondContact O-N 3.18Å; E372-S375 PolarHBondContact O-N 2.8Å; S375-Q378 PolarHBondContact O-N 3.2Å; S375-R379 WeakPolarHBondContact O-CG 3.4Å; S375-R379 PolarHBondContact O-N 3.3Å
376L88.4Confident89.3Confident83 Ų8398.5 Ų98.544%0.43549%0.491SS..Hα-helixtrans-64.2-48.3175.1-174.763.5000111.7E372 L373 Q378 R379 V380E372-L376 WeakPolarHBondContact O-CB 3.37Å; E372-L376 PolarHBondContact O-N 2.96Å; L373-L376 PolarHBondContact O-N 2.98Å; L376-Q378 VanDerWaalsContact C-N 3.29Å; L376-Q378 PolarHBondContact O-N 3.22Å; L376-R379 PolarHBondContact O-N 2.83Å; L376-V380 WeakPolarHBondContact O-CG2 3.43Å; L376-V380 PolarHBondContact O-N 2.97Å
377R87.6Confident89.2Confident170 Ų17097.7 Ų97.764%0.64249%0.486SS*.Hα-helixtrans-58-40175.8-72.8176.1-179.4-173.60.9112.1L373 K374 V380 S381L373-R377 HydrophobicContact CD1-CG 4.46Å; L373-R377 WeakPolarHBondContact O-CB 3.47Å; L373-R377 WeakPolarHBondContact O-CG 3.49Å; L373-R377 PolarHBondContact O-N 2.89Å; K374-R377 PolarHBondContact O-N 3.08Å; R377-V380 PolarHBondContact O-N 3.02Å; R377-S381 WeakPolarHBondContact O-CB 3.48Å; R377-S381 PolarHBondContact O-N 2.78Å
378Q90.1Very high89Confident110 Ų11099.2 Ų99.251%0.51449%0.487SS..Hα-helixtrans-67.5-34.9175.8-161.1-173.839.100112.5K374 S375 L376 R382K374-Q378 PolarHBondContact O-N 2.91Å; S375-Q378 PolarHBondContact O-N 3.2Å; L376-Q378 VanDerWaalsContact C-N 3.29Å; L376-Q378 PolarHBondContact O-N 3.22Å; Q378-R382 VanDerWaalsContact O-CG 3.29Å; Q378-R382 WeakPolarHBondContact O-CG 3.1Å; Q378-R382 PolarHBondContact O-N 3.22Å
379R86.3Confident89Confident153 Ų15398.7 Ų98.758%0.57749%0.485SS*.Hα-helixtrans-68.3-43.2173.6-75.3-174-69.7153.5-2.3112.3S375 L376 R382 S383S375-R379 WeakPolarHBondContact O-CG 3.4Å; S375-R379 PolarHBondContact O-N 3.3Å; L376-R379 PolarHBondContact O-N 2.83Å; R379-R382 PolarHBondContact O-N 2.96Å; R379-S383 PolarHBondContact O-N 2.74Å
380V87.2Confident88.9Confident74 Ų7498.5 Ų98.545%0.44849%0.489SS..Hα-helixtrans-59.4-51.6174.71740000110.1L376 R377 R382 S383 D384L376-V380 WeakPolarHBondContact O-CG2 3.43Å; L376-V380 PolarHBondContact O-N 2.97Å; R377-V380 PolarHBondContact O-N 3.02Å; V380-R382 PolarHBondContact O-N 2.83Å; V380-R382 VanDerWaalsContact O-N 3.13Å; V380-S383 CarbonylContact O-C 3.51Å; V380-S383 VanDerWaalsContact O-CA 3.31Å; V380-S383 WeakPolarHBondContact O-CA 3.11Å; V380-S383 WeakPolarHBondContact O-CB 3.27Å; V380-S383 PolarHBondContact O-N 2.97Å; V380-D384 PolarHBondContact O-N 3.34Å
381S90.4Very high88.5Confident70 Ų7099.8 Ų99.849%0.4949%0.493SS..Hα-helixtrans-57-33.2177.7177.80000114.3R377 S385R377-S381 WeakPolarHBondContact O-CB 3.48Å; R377-S381 PolarHBondContact O-N 2.78Å; S381-S385 PolarHBondContact O-N 2.91Å; S381-S385 PolarHBondContact O-OG 2.76Å
382R88.3Confident88.5Confident142 Ų142103.9 Ų103.954%0.53650%0.501SS..Hα-helixtrans-72.6-35.1171.9-71.1172.3-172.1-179.56.8112.6Q378 R379 V380 S385 Q386Q378-R382 VanDerWaalsContact O-CG 3.29Å; Q378-R382 WeakPolarHBondContact O-CG 3.1Å; Q378-R382 PolarHBondContact O-N 3.22Å; R379-R382 PolarHBondContact O-N 2.96Å; V380-R382 PolarHBondContact O-N 2.83Å; V380-R382 VanDerWaalsContact O-N 3.13Å; R382-S385 PolarHBondContact O-OG 2.63Å; R382-S385 VanDerWaalsContact O-OG 3.05Å; R382-Q386 WeakPolarHBondContact O-CG 3.23Å; R382-Q386 PolarHBondContact O-N 3.18Å; R382-Q386 VanDerWaalsContact O-N 3.16Å
383S87.3Confident88.2Confident58 Ų58104.8 Ų104.841%0.40650%0.504SS..Hα-helixtrans-64.9-44.8171.3-163.30000110.7R379 V380 S385 Q386 V387R379-S383 PolarHBondContact O-N 2.74Å; V380-S383 CarbonylContact O-C 3.51Å; V380-S383 VanDerWaalsContact O-CA 3.31Å; V380-S383 WeakPolarHBondContact O-CA 3.11Å; V380-S383 WeakPolarHBondContact O-CB 3.27Å; V380-S383 PolarHBondContact O-N 2.97Å; S383-S385 VanDerWaalsContact C-N 3.27Å; S383-S385 PolarHBondContact O-N 3.23Å; S383-Q386 CarbonylContact O-C 3.6Å; S383-Q386 WeakPolarHBondContact O-CA 3.15Å; S383-Q386 WeakPolarHBondContact O-CB 3.28Å; S383-Q386 PolarHBondContact O-N 3.04Å; S383-V387 WeakPolarHBondContact O-CG2 3.44Å; S383-V387 PolarHBondContact O-N 3.03Å
384D87.5Confident87.9Confident70 Ų70105.6 Ų105.637%0.37451%0.508SS..Hα-helixtrans-66-27.9-178.8-52.2-30.9000112.9V380 R388V380-D384 PolarHBondContact O-N 3.34Å; D384-R388 WeakPolarHBondContact O-CB 3.32Å; D384-R388 WeakPolarHBondContact O-CG 3.31Å; D384-R388 PolarHBondContact O-N 3.34Å; D384-R388 PolarHBondContact O-NE 3.15Å
385S88.9Confident87.2Confident61 Ų61101.2 Ų101.243%0.42749%0.492SS..Hα-helixtrans-80-30.9172.266.50000112.4S381 R382 S383 K389S381-S385 PolarHBondContact O-N 2.91Å; S381-S385 PolarHBondContact O-OG 2.76Å; R382-S385 PolarHBondContact O-OG 2.63Å; R382-S385 VanDerWaalsContact O-OG 3.05Å; S383-S385 VanDerWaalsContact C-N 3.27Å; S383-S385 PolarHBondContact O-N 3.23Å; S385-K389 VanDerWaalsContact O-CB 3.27Å; S385-K389 WeakPolarHBondContact O-CB 3.47Å; S385-K389 PolarHBondContact O-N 3.45Å; S385-K389 VanDerWaalsContact O-N 3.09Å
386Q90.1Very high87.1Confident130 Ų130103.3 Ų103.361%0.60750%0.496SS*.Hα-helixtrans-68.1-43.3169-73.3179.1-43.700112R382 S383 K389 L390R382-Q386 WeakPolarHBondContact O-CG 3.23Å; R382-Q386 PolarHBondContact O-N 3.18Å; R382-Q386 VanDerWaalsContact O-N 3.16Å; S383-Q386 CarbonylContact O-C 3.6Å; S383-Q386 WeakPolarHBondContact O-CA 3.15Å; S383-Q386 WeakPolarHBondContact O-CB 3.28Å; S383-Q386 PolarHBondContact O-N 3.04Å; Q386-K389 PolarHBondContact O-N 3.36Å; Q386-L390 VanDerWaalsContact O-CG 3.31Å; Q386-L390 WeakPolarHBondContact O-CG 3.43Å; Q386-L390 PolarHBondContact O-N 2.77Å
387V86.6Confident86.5Confident69 Ų69104.3 Ų104.342%0.41850%0.501SS..Hα-helixtrans-61.3-49.5176.8170.60000110.7S383 K389 L390 Q391S383-V387 WeakPolarHBondContact O-CG2 3.44Å; S383-V387 PolarHBondContact O-N 3.03Å; V387-K389 VanDerWaalsContact C-N 3.32Å; V387-K389 PolarHBondContact O-N 3.39Å; V387-L390 WeakPolarHBondContact O-CB 3.39Å; V387-L390 PolarHBondContact O-N 2.9Å; V387-L390 VanDerWaalsContact O-N 3.08Å; V387-Q391 WeakPolarHBondContact O-CG 3.35Å; V387-Q391 PolarHBondContact O-N 2.81Å
388R88.4Confident85.7Confident142 Ų142104 Ų10454%0.53650%0.5SS..Hα-helixtrans-58.6-42.3175.1-80.1176.8-75.1-174.9-4.9112.5D384 L390 Q391 E392D384-R388 WeakPolarHBondContact O-CB 3.32Å; D384-R388 WeakPolarHBondContact O-CG 3.31Å; D384-R388 PolarHBondContact O-N 3.34Å; D384-R388 PolarHBondContact O-NE 3.15Å; R388-L390 VanDerWaalsContact C-N 3.27Å; R388-L390 PolarHBondContact O-N 2.85Å; R388-Q391 WeakPolarHBondContact O-CB 3.46Å; R388-Q391 PolarHBondContact O-N 2.88Å; R388-Q391 VanDerWaalsContact O-N 3.15Å; R388-E392 WeakPolarHBondContact O-CG 3.43Å; R388-E392 PolarHBondContact O-N 2.96Å
389K92.2Very high84.6Confident131 Ų131108.5 Ų108.557%0.5751%0.512SS*.Hα-helixtrans-68.9-22.9177-166.5159.8-169157.30114.1S385 Q386 V387 K393S385-K389 VanDerWaalsContact O-CB 3.27Å; S385-K389 WeakPolarHBondContact O-CB 3.47Å; S385-K389 PolarHBondContact O-N 3.45Å; S385-K389 VanDerWaalsContact O-N 3.09Å; Q386-K389 PolarHBondContact O-N 3.36Å; V387-K389 VanDerWaalsContact C-N 3.32Å; V387-K389 PolarHBondContact O-N 3.39Å; K389-K393 WeakPolarHBondContact O-CB 3.49Å; K389-K393 WeakPolarHBondContact O-CG 3.46Å; K389-K393 PolarHBondContact O-N 2.82Å
390L86.6Confident83.9Confident123 Ų123106.6 Ų106.664%0.64452%0.517SS*.Hα-helixtrans-79.7-35.8170-72.6168.3000111.7Q386 V387 R388 K393 L394Q386-L390 VanDerWaalsContact O-CG 3.31Å; Q386-L390 WeakPolarHBondContact O-CG 3.43Å; Q386-L390 PolarHBondContact O-N 2.77Å; V387-L390 WeakPolarHBondContact O-CB 3.39Å; V387-L390 PolarHBondContact O-N 2.9Å; V387-L390 VanDerWaalsContact O-N 3.08Å; R388-L390 VanDerWaalsContact C-N 3.27Å; R388-L390 PolarHBondContact O-N 2.85Å; L390-K393 PolarHBondContact O-N 2.87Å; L390-L394 WeakPolarHBondContact O-CB 3.4Å; L390-L394 PolarHBondContact O-N 2.86Å
391Q80.4Confident82.2Confident103 Ų103106.3 Ų106.348%0.48152%0.519SS..Hα-helixtrans-65.3-48.6172.5-69.4168.5-47.600111.1V387 R388 K393 L394 D395V387-Q391 WeakPolarHBondContact O-CG 3.35Å; V387-Q391 PolarHBondContact O-N 2.81Å; R388-Q391 WeakPolarHBondContact O-CB 3.46Å; R388-Q391 PolarHBondContact O-N 2.88Å; R388-Q391 VanDerWaalsContact O-N 3.15Å; Q391-K393 VanDerWaalsContact C-N 3.27Å; Q391-K393 PolarHBondContact O-N 2.85Å; Q391-L394 WeakPolarHBondContact O-CB 3.47Å; Q391-L394 PolarHBondContact O-N 3.17Å; Q391-D395 PolarHBondContact O-N 3.13Å
392E90.9Very high80.1Confident125 Ų125108.2 Ų108.258%0.58453%0.527SS*.Hα-helixtrans-51.9-45.6172.3-73.5170.1168.600111.6R388 D395 E396R388-E392 WeakPolarHBondContact O-CG 3.43Å; R388-E392 PolarHBondContact O-N 2.96Å; E392-D395 PolarHBondContact O-N 3.29Å; E392-E396 VanDerWaalsContact O-CB 3.32Å; E392-E396 WeakPolarHBondContact O-CB 3.46Å; E392-E396 PolarHBondContact O-N 2.99Å
393K87.4Confident78.1Confident102 Ų102107.8 Ų107.844%0.44354%0.543SS..Hα-helixtrans-70.4-31.3177-83.8179.1162.7-64.90114K389 L390 Q391 E396 L397K389-K393 WeakPolarHBondContact O-CB 3.49Å; K389-K393 WeakPolarHBondContact O-CG 3.46Å; K389-K393 PolarHBondContact O-N 2.82Å; L390-K393 PolarHBondContact O-N 2.87Å; Q391-K393 VanDerWaalsContact C-N 3.27Å; Q391-K393 PolarHBondContact O-N 2.85Å; K393-E396 IonicContact NZ-OE2 2.82Å; K393-L397 VanDerWaalsContact O-CB 3.31Å; K393-L397 WeakPolarHBondContact O-CB 3.28Å; K393-L397 VanDerWaalsContact O-CG 3.22Å; K393-L397 WeakPolarHBondContact O-CG 3.39Å; K393-L397 PolarHBondContact O-N 3.03Å
394L83.2Confident75.9Confident85 Ų85113 Ų11345%0.44555%0.554SS.*Hα-helixtrans-67.9-40.5173.7-175.463.3000110.2L390 Q391 L397 R398L390-L394 WeakPolarHBondContact O-CB 3.4Å; L390-L394 PolarHBondContact O-N 2.86Å; Q391-L394 WeakPolarHBondContact O-CB 3.47Å; Q391-L394 PolarHBondContact O-N 3.17Å; L394-L397 PolarHBondContact O-N 3.35Å; L394-R398 WeakPolarHBondContact O-CB 3.25Å; L394-R398 WeakPolarHBondContact O-CD 3.45Å; L394-R398 WeakPolarHBondContact O-CG 3.46Å; L394-R398 PolarHBondContact O-N 2.96Å
395D76.3Confident73.8Confident67 Ų67114.7 Ų114.736%0.35857%0.569SS.*Hα-helixtrans-80.1-20.2177.7-65.8-26.1000113.5Q391 E392 R398 R399Q391-D395 PolarHBondContact O-N 3.13Å; E392-D395 PolarHBondContact O-N 3.29Å; D395-R398 VanDerWaalsContact OD1-CD 3.25Å; D395-R398 WeakPolarHBondContact OD1-CD 3.45Å; D395-R398 IonicContact OD1-CZ 2.71Å; D395-R398 IonicContact OD1-NE 2.73Å; D395-R398 IonicContact OD1-NH1 3.44Å; D395-R398 PolarHBondContact OD1-NH1 2.84Å; D395-R399 WeakPolarHBondContact O-CG 3.38Å; D395-R399 PolarHBondContact O-N 3.44Å; D395-R399 PolarHBondContact O-NE 2.92Å
396E83.9Confident71.7Confident101 Ų101115.6 Ų115.647%0.47258%0.575SS.*Hα-helixtrans-68.5-52162.7-175.7-179.7-142.100109.8E392 K393 R398 R399 V400E392-E396 VanDerWaalsContact O-CB 3.32Å; E392-E396 WeakPolarHBondContact O-CB 3.46Å; E392-E396 PolarHBondContact O-N 2.99Å; K393-E396 IonicContact NZ-OE2 2.82Å; E396-R398 PolarHBondContact O-N 2.99Å; E396-R399 PolarHBondContact O-N 3.43Å; E396-V400 WeakPolarHBondContact O-CG2 3.08Å; E396-V400 PolarHBondContact O-N 3.07Å
397L76.5Confident69.3Low104 Ų104112.9 Ų112.955%0.54558%0.583SS.*Hα-helixtrans-62.9-36.4177.8-74169.9000112.9K393 L394 R399 V400 S401K393-L397 VanDerWaalsContact O-CB 3.31Å; K393-L397 WeakPolarHBondContact O-CB 3.28Å; K393-L397 VanDerWaalsContact O-CG 3.22Å; K393-L397 WeakPolarHBondContact O-CG 3.39Å; K393-L397 PolarHBondContact O-N 3.03Å; L394-L397 PolarHBondContact O-N 3.35Å; L397-R399 VanDerWaalsContact C-N 3.29Å; L397-R399 PolarHBondContact O-N 2.89Å; L397-V400 PolarHBondContact O-N 2.69Å; L397-S401 WeakPolarHBondContact O-CB 3.4Å; L397-S401 PolarHBondContact O-N 2.99Å; L397-S401 PolarHBondContact O-OG 3.44Å
398R70.9Confident67.4Low163 Ų163117.5 Ų117.562%0.61560%0.604SS**Hα-helixtrans-64.6-29.8172.4-77.2161.6166.2173.1-6.8113.1L394 D395 E396L394-R398 WeakPolarHBondContact O-CB 3.25Å; L394-R398 WeakPolarHBondContact O-CD 3.45Å; L394-R398 WeakPolarHBondContact O-CG 3.46Å; L394-R398 PolarHBondContact O-N 2.96Å; D395-R398 VanDerWaalsContact OD1-CD 3.25Å; D395-R398 WeakPolarHBondContact OD1-CD 3.45Å; D395-R398 IonicContact OD1-CZ 2.71Å; D395-R398 IonicContact OD1-NE 2.73Å; D395-R398 IonicContact OD1-NH1 3.44Å; D395-R398 PolarHBondContact OD1-NH1 2.84Å; E396-R398 PolarHBondContact O-N 2.99Å
399R68.3Low65.5Low206 Ų206117.4 Ų117.478%0.77761%0.614SS**Hα-helixtrans-84.3-21.4175.7-80.3179.3-77.7-174.3-4.9113.8D395 E396 L397D395-R399 WeakPolarHBondContact O-CG 3.38Å; D395-R399 PolarHBondContact O-N 3.44Å; D395-R399 PolarHBondContact O-NE 2.92Å; E396-R399 PolarHBondContact O-N 3.43Å; L397-R399 VanDerWaalsContact C-N 3.29Å; L397-R399 PolarHBondContact O-N 2.89Å
400V69.7Low63.3Low112 Ų112116.6 Ų116.668%0.67962%0.624SS**Hα-helixtrans-95.1-21.4177.6174.40000112.3E396 L397E396-V400 WeakPolarHBondContact O-CG2 3.08Å; E396-V400 PolarHBondContact O-N 3.07Å; L397-V400 PolarHBondContact O-N 2.69Å
401S52.5Low61.3Low69 Ų69116.5 Ų116.548%0.48363%0.631SS.*SBendtrans-84.2127.9179.7-58.40000111.8L397L397-S401 WeakPolarHBondContact O-CB 3.4Å; L397-S401 PolarHBondContact O-N 2.99Å; L397-S401 PolarHBondContact O-OG 3.44Å
402V45.3Very low59.7Low109 Ų109116.3 Ų116.366%0.66164%0.641SS**  trans71.997.9174.4-161.70000115.1Y404V402-Y404 HydrophobicContact CG1-CD2 4.03Å; V402-Y404 PolarHBondContact O-N 2.87Å
403P46.4Very low58.1Low134 Ų134122.5 Ų122.587%0.8766%0.659SS**  trans-72.478.415832.3-33.5000109.5
404Y41.3Very low57.1Low167 Ų167125.3 Ų125.366%0.65567%0.674SS**  trans-74.9140.7171.8-150.4-88000108.9V402 S406 G407V402-Y404 HydrophobicContact CG1-CD2 4.03Å; V402-Y404 PolarHBondContact O-N 2.87Å; Y404-S406 WeakPolarHBondContact CD1-OG 3.46Å; Y404-S406 PolarHBondContact O-N 2.92Å; Y404-G407 PolarHBondContact O-N 2.85Å
405P44.6Very low56.9Low106 Ų106126.6 Ų126.669%0.68869%0.687SS**G310 helixtrans-57.8-11-177.3-29.337.1000116.3G407 L408P405-G407 PolarHBondContact O-N 3.39Å; P405-L408 PolarHBondContact O-N 3.34Å
406S43.3Very low57.4Low79 Ų79126.5 Ų126.555%0.55269%0.69SS**G310 helixtrans-53.9-14.6169.1-51.80000114.4Y404 L408 L409Y404-S406 WeakPolarHBondContact CD1-OG 3.46Å; Y404-S406 PolarHBondContact O-N 2.92Å; S406-L408 PolarHBondContact O-N 2.93Å; S406-L409 PolarHBondContact O-N 2.95Å
407G41.3Very low57.9Low74 Ų74130.5 Ų130.576%0.76371%0.706SS**G310 helixtrans-63.8-12.6174.300000115.8Y404 P405Y404-G407 PolarHBondContact O-N 2.85Å; P405-G407 PolarHBondContact O-N 3.39Å
408L46.7Very low58.8Low165 Ų165128.1 Ų128.186%0.86469%0.693SS**G310 helixtrans-91.4-6.6177-67.3178.3000114.4P405 S406P405-L408 PolarHBondContact O-N 3.34Å; S406-L408 PolarHBondContact O-N 2.93Å
409L48.1Very low60Low141 Ų141122.2 Ų122.274%0.73867%0.673SS**SBendtrans-120128.9169.5-68.4173000107.8S406 P411S406-L409 PolarHBondContact O-N 2.95Å; L409-P411 VanDerWaalsContact O-N 3.12Å
410S45.1Very low61.4Low113 Ų113116.8 Ų116.879%0.7967%0.665SS**  trans-53.6121.9170.551.40000108.6S412S410-S412 PolarHBondContact O-N 2.98Å
411P46Very low62.7Low121 Ų121113 Ų11379%0.78664%0.642SS**  trans-62.2112.8-169.622.5-33.1000109.7L409 R413L409-P411 VanDerWaalsContact O-N 3.12Å; P411-R413 PolarHBondContact O-N 3.17Å; P411-R413 VanDerWaalsContact O-N 3.1Å
412S46.9Very low64.8Low99 Ų99109.8 Ų109.869%0.69262%0.619SS**  trans-53.9118.8165.452.80000106.8S410 E414S410-S412 PolarHBondContact O-N 2.98Å; S412-E414 PolarHBondContact O-N 2.91Å; S412-E414 VanDerWaalsContact O-N 3.1Å
413R55.9Low67.2Low256 Ų256110.3 Ų110.397%0.96662%0.615SS**SBendtrans-70.7-9.8-169.5-137.5177.2-173.5-179.61.1113.2P411P411-R413 PolarHBondContact O-N 3.17Å; P411-R413 VanDerWaalsContact O-N 3.1Å
414E67.3Low69.6Low160 Ų160106.8 Ų106.875%0.74859%0.592SS**SBendtrans-97.5141.9175.7-57.5-177150.600109.9S412S412-E414 PolarHBondContact O-N 2.91Å; S412-E414 VanDerWaalsContact O-N 3.1Å
415P78.1Confident72.3Confident113 Ų11398.8 Ų98.873%0.73456%0.56SS**PPolyproline II helixtrans-63.7146.717228.9-34.5000110.3K417P415-K417 PolarHBondContact O-N 3.2Å
416P87.8Confident74.8Confident64 Ų6496 Ų9642%0.41654%0.544SS..PPolyproline II helixtrans-61.1127.3179.725.8-34000110.2M418 H458P416-M418 PolarHBondContact O-N 3.42Å; P416-H458 PolarHBondContact O-CE1 3.4Å
417K93.9Very high77.4Confident185 Ų18593.5 Ų93.580%0.80452%0.522SS*.PPolyproline II helixtrans-55.4130.5179.2-174.7179.8177.8-179.40110.3P415 G460P415-K417 PolarHBondContact O-N 3.2Å; K417-G460 VanDerWaalsContact O-CA 3.28Å; K417-G460 WeakPolarHBondContact O-CA 3.13Å
418M95.3Very high80.1Confident54 Ų5490 Ų9027%0.26649%0.486SS..PPolyproline II helixtrans-59.2139.8175.7-170.7174.370.800110.7P416 V422 E423 L429P416-M418 PolarHBondContact O-N 3.42Å; M418-V422 HydrophobicContact CG-CG2 3.67Å; M418-V422 HydrophobicContact SD-CG2 4.28Å; M418-E423 HydrophobicContact CE-CB 3.96Å; M418-E423 HydrophobicContact CE-CG 4.03Å; M418-L429 HydrophobicContact SD-CD1 3.84Å
419N96.7Very high82.5Confident39 Ų3983.4 Ų83.421%0.20945%0.451CS..PPolyproline II helixtrans-77.6132.7175.7-161.5-70000109.9V421 V422 G460 Q461N419-V421 PolarHBondContact O-N 2.88Å; N419-V421 VanDerWaalsContact O-N 3.1Å; N419-V421 WeakPolarHBondContact OD1-CB 3.47Å; N419-V421 WeakPolarHBondContact OD1-CG2 3.35Å; N419-V421 PolarHBondContact OD1-N 3.46Å; N419-V421 VanDerWaalsContact OD1-N 3.15Å; N419-V422 HydrophobicContact CB-CG2 4.27Å; N419-V422 VanDerWaalsContact O-CG2 3.25Å; N419-V422 WeakPolarHBondContact O-CG2 3.46Å; N419-V422 PolarHBondContact O-N 3.02Å; N419-G460 WeakPolarHBondContact CB-O 3.2Å; N419-G460 PolarHBondContact ND2-O 3.47Å; N419-G460 VanDerWaalsContact ND2-O 3.14Å; N419-Q461 WeakPolarHBondContact CB-O 3.41Å
420P96.9Very high84.8Confident93 Ų9377 Ų7760%0.60442%0.42SS*.G310 helixtrans-55-30.9178.1-27.735.9000113.7V422 E423P420-V422 PolarHBondContact O-N 2.8Å; P420-V422 VanDerWaalsContact O-N 3.17Å; P420-E423 VanDerWaalsContact O-CB 3.25Å; P420-E423 WeakPolarHBondContact O-CB 3.34Å; P420-E423 PolarHBondContact O-N 2.84Å; P420-E423 VanDerWaalsContact O-N 3.07Å
421V97.2Very high87.3Confident33 Ų3372.6 Ų72.620%0.239%0.388CS..G310 helixtrans-62.3-23.2177.7-179.20000112.8N419 P462 L488 P490N419-V421 PolarHBondContact O-N 2.88Å; N419-V421 VanDerWaalsContact O-N 3.1Å; N419-V421 WeakPolarHBondContact OD1-CB 3.47Å; N419-V421 WeakPolarHBondContact OD1-CG2 3.35Å; N419-V421 PolarHBondContact OD1-N 3.46Å; N419-V421 VanDerWaalsContact OD1-N 3.15Å; V421-P462 HydrophobicContact CB-CB 3.85Å; V421-P462 HydrophobicContact CG1-CB 4.01Å; V421-P462 HydrophobicContact CG2-CB 4.24Å; V421-L488 HydrophobicContact CG1-CB 4.29Å; V421-L488 HydrophobicContact CG1-CD2 3.94Å; V421-L488 WeakPolarHBondContact CG1-O 3.47Å; V421-L488 WeakPolarHBondContact O-CB 3.41Å; V421-L488 VanDerWaalsContact O-CD2 3.29Å; V421-L488 WeakPolarHBondContact O-CD2 3.42Å; V421-P490 HydrophobicContact CG1-CG 4.14Å; V421-P490 HydrophobicContact CG2-CG 4.29Å
422V96.8Very high89.8Confident0 Ų067 Ų670%035%0.351CS..G310 helixtrans-101.84.4176-58.40000113.9M418 N419 P420 P424 L425 S426 L464M418-V422 HydrophobicContact CG-CG2 3.67Å; M418-V422 HydrophobicContact SD-CG2 4.28Å; N419-V422 HydrophobicContact CB-CG2 4.27Å; N419-V422 VanDerWaalsContact O-CG2 3.25Å; N419-V422 WeakPolarHBondContact O-CG2 3.46Å; N419-V422 PolarHBondContact O-N 3.02Å; P420-V422 PolarHBondContact O-N 2.8Å; P420-V422 VanDerWaalsContact O-N 3.17Å; V422-P424 VanDerWaalsContact C-CD 3.49Å; V422-L425 CarbonylContact O-C 3.54Å; V422-L425 PolarHBondContact O-N 3.38Å; V422-S426 PolarHBondContact O-N 3.32Å; V422-L464 HydrophobicContact CB-CD2 3.82Å; V422-L464 HydrophobicContact CB-CG 4.31Å; V422-L464 HydrophobicContact CG1-CD2 4.13Å; V422-L464 HydrophobicContact CG1-CG 4.37Å; V422-L464 HydrophobicContact CG2-CD2 3.84Å
423E95.8Very high92.3Very high120 Ų12065.6 Ų65.656%0.56134%0.335SS*.G310 helixtrans-57.1-39.7176.6-172.2169-170.400113.6M418 P420 L425 S426M418-E423 HydrophobicContact CE-CB 3.96Å; M418-E423 HydrophobicContact CE-CG 4.03Å; P420-E423 VanDerWaalsContact O-CB 3.25Å; P420-E423 WeakPolarHBondContact O-CB 3.34Å; P420-E423 PolarHBondContact O-N 2.84Å; P420-E423 VanDerWaalsContact O-N 3.07Å; E423-L425 PolarHBondContact O-N 3.32Å; E423-L425 VanDerWaalsContact O-N 3.11Å; E423-S426 VanDerWaalsContact O-CB 3.23Å; E423-S426 WeakPolarHBondContact O-CB 3.28Å; E423-S426 PolarHBondContact O-N 2.93Å; E423-S426 PolarHBondContact O-OG 3.42Å
424P97.6Very high94.3Very high60 Ų6054 Ų5439%0.3929%0.294SS..G310 helixtrans-63.8-14.3174.1-22.835000115V422 W427 L488 V513V422-P424 VanDerWaalsContact C-CD 3.49Å; P424-W427 VanDerWaalsContact O-CD1 3.24Å; P424-W427 PolarHBondContact O-NE1 2.99Å; P424-L488 HydrophobicContact CB-CD1 3.82Å; P424-L488 HydrophobicContact CG-CD1 3.87Å; P424-V513 HydrophobicContact CB-CG1 4.12Å
425L97.6Very high95.7Very high0 Ų050 Ų500%028%0.277CS..G310 helixtrans-108.94.2177.2-64.5170.1000112.6V422 E423 W427 M428 L464 I486 L488 V495 V513 L518V422-L425 CarbonylContact O-C 3.54Å; V422-L425 PolarHBondContact O-N 3.38Å; E423-L425 PolarHBondContact O-N 3.32Å; E423-L425 VanDerWaalsContact O-N 3.11Å; L425-W427 PolarHBondContact O-N 2.88Å; L425-W427 VanDerWaalsContact O-N 3.13Å; L425-M428 HydrophobicContact CD2-SD 3.92Å; L425-M428 WeakPolarHBondContact O-CB 3.39Å; L425-M428 PolarHBondContact O-N 3.08Å; L425-L464 HydrophobicContact CB-CD1 3.78Å; L425-I486 HydrophobicContact CD1-CG2 3.86Å; L425-L488 HydrophobicContact CD1-CB 4.19Å; L425-L488 HydrophobicContact CD1-CD1 4.34Å; L425-L488 HydrophobicContact CG-CD1 4.34Å; L425-V495 HydrophobicContact CD1-CG1 4.48Å; L425-V495 HydrophobicContact CD1-CG2 4.21Å; L425-V495 HydrophobicContact CD2-CG2 4.39Å; L425-V513 HydrophobicContact CD2-CB 3.97Å; L425-V513 HydrophobicContact CD2-CG1 4.14Å; L425-V513 HydrophobicContact CD2-CG2 3.9Å; L425-L518 HydrophobicContact CD2-CD2 4.14Å
426S96.7Very high96.6Very high48 Ų4848.2 Ų48.234%0.33627%0.266SS..G310 helixtrans-57.9-28-177.558.60000113.8V422 E423 M428 L429V422-S426 PolarHBondContact O-N 3.32Å; E423-S426 VanDerWaalsContact O-CB 3.23Å; E423-S426 WeakPolarHBondContact O-CB 3.28Å; E423-S426 PolarHBondContact O-N 2.93Å; E423-S426 PolarHBondContact O-OG 3.42Å; S426-M428 PolarHBondContact O-N 2.93Å; S426-L429 WeakPolarHBondContact O-CB 3.46Å; S426-L429 WeakPolarHBondContact O-CG 3.47Å; S426-L429 PolarHBondContact O-N 2.87Å; S426-L429 VanDerWaalsContact O-N 3.13Å
427W97.4Very high97.1Very high26 Ų2647.6 Ų47.610%0.09826%0.262CS..G310 helixtrans-63.6-20174.959.2-93.7000114P424 L425 V513 G515 Q516 L518 F543 L545 L551P424-W427 VanDerWaalsContact O-CD1 3.24Å; P424-W427 PolarHBondContact O-NE1 2.99Å; L425-W427 PolarHBondContact O-N 2.88Å; L425-W427 VanDerWaalsContact O-N 3.13Å; W427-V513 HydrophobicContact CZ2-CG2 4.14Å; W427-G515 PolarHBondContact NE1-O 2.74Å; W427-Q516 HydrophobicContact CB-CG 4.33Å; W427-Q516 HydrophobicContact CD2-CB 4.27Å; W427-Q516 HydrophobicContact CG-CB 4.35Å; W427-Q516 HydrophobicContact CG-CG 4.13Å; W427-Q516 WeakPolarHBondContact CH2-O 3.46Å; W427-L518 HydrophobicContact CH2-CB 4.17Å; W427-L518 HydrophobicContact CZ2-CB 4.05Å; W427-F543 HydrophobicContact CH2-CB 4.04Å; W427-F543 HydrophobicContact CZ3-CB 4.47Å; W427-L545 HydrophobicContact CB-CD2 4.36Å; W427-L545 HydrophobicContact CE3-CB 3.84Å; W427-L545 HydrophobicContact CZ3-CB 4.37Å; W427-L551 HydrophobicContact CE3-CD1 4.37Å; W427-L551 HydrophobicContact CZ3-CD1 3.75Å
428M97.8Very high97.3Very high0 Ų038.8 Ų38.80%022%0.224CC..G310 helixtrans-81-17.6175.3-58.4-173.78000113.1L425 S426 W432 I456 I486 L518 F543L425-M428 HydrophobicContact CD2-SD 3.92Å; L425-M428 WeakPolarHBondContact O-CB 3.39Å; L425-M428 PolarHBondContact O-N 3.08Å; S426-M428 PolarHBondContact O-N 2.93Å; M428-W432 PolarHBondContact O-NE1 3.31Å; M428-I456 HydrophobicContact CB-CD1 4.06Å; M428-I456 HydrophobicContact CB-CG2 4.27Å; M428-I456 HydrophobicContact CE-CD1 4.11Å; M428-I456 WeakPolarHBondContact O-CB 3.15Å; M428-I486 HydrophobicContact CE-CD1 4.03Å; M428-I486 HydrophobicContact SD-CD1 4.12Å; M428-L518 HydrophobicContact CE-CD2 4.16Å; M428-L518 HydrophobicContact SD-CD2 3.89Å; M428-F543 HydrophobicContact CE-CB 3.96Å; M428-F543 HydrophobicContact CE-CD1 3.82Å; M428-F543 HydrophobicContact CE-CD2 4.15Å; M428-F543 HydrophobicContact CE-CE1 4.31Å; M428-F543 HydrophobicContact CE-CG 3.72Å
429L97.2Very high97.5Very high26 Ų2638.3 Ų38.314%0.13623%0.229CC..  trans-64.8145-171.1-70169.8000113.1M418 S426 L464 K574M418-L429 HydrophobicContact SD-CD1 3.84Å; S426-L429 WeakPolarHBondContact O-CB 3.46Å; S426-L429 WeakPolarHBondContact O-CG 3.47Å; S426-L429 PolarHBondContact O-N 2.87Å; S426-L429 VanDerWaalsContact O-N 3.13Å; L429-L464 HydrophobicContact CD2-CD1 4.35Å; L429-L464 HydrophobicContact CD2-CD2 3.81Å; L429-K574 VanDerWaalsContact O-CE 3.31Å; L429-K574 WeakPolarHBondContact O-CE 3.32Å; L429-K574 PolarHBondContact O-NZ 2.92Å
430G96.6Very high97.5Very high8 Ų836.5 Ų36.58%0.08222%0.219CC..EExtended strand (participates in β ladder)trans121.3-172.8173.600000113.6I456G430-I456 PolarHBondContact N-O 3Å; G430-I456 PolarHBondContact O-N 3.34Å
431T98.3Very high97.5Very high19 Ų1935.4 Ų35.412%0.11721%0.211CC..EExtended strand (participates in β ladder)trans-100.2132170.4-43.20000109.3E453 V454 V575 T576T431-E453 HydrophobicContact CG2-CG 4.44Å; T431-V454 CarbonylContact C-O 3.54Å; T431-V454 WeakPolarHBondContact CA-O 3.24Å; T431-V575 HydrophobicContact CG2-CG2 3.85Å; T431-V575 WeakPolarHBondContact O-CG2 3.46Å; T431-V575 PolarHBondContact O-N 3.44Å; T431-T576 VanDerWaalsContact CB-OG1 3.3Å; T431-T576 WeakPolarHBondContact CB-OG1 3.43Å; T431-T576 PolarHBondContact N-OG1 3.02Å; T431-T576 PolarHBondContact OG1-OG1 2.85Å
432W98.5Very high97.3Very high4 Ų434.1 Ų34.12%0.01520%0.202CC..EExtended strand (participates in β ladder)trans-127.3136.2-175.9-54.587.1000110.1M428 V454 L545 L551 Y572 K573 K574M428-W432 PolarHBondContact O-NE1 3.31Å; W432-V454 HydrophobicContact CB-CB 4.33Å; W432-V454 PolarHBondContact N-O 3.24Å; W432-V454 PolarHBondContact O-N 3.47Å; W432-L545 HydrophobicContact CH2-CD1 3.53Å; W432-L545 HydrophobicContact CZ2-CD1 4.47Å; W432-L545 HydrophobicContact CZ3-CD1 4.07Å; W432-L551 HydrophobicContact CD2-CB 3.83Å; W432-L551 HydrophobicContact CD2-CD2 3.95Å; W432-L551 HydrophobicContact CE3-CB 3.47Å; W432-L551 VanDerWaalsContact CE3-CB 3.47Å; W432-L551 HydrophobicContact CE3-CD2 4.45Å; W432-L551 HydrophobicContact CG-CD2 4.01Å; W432-L551 HydrophobicContact CH2-CB 3.98Å; W432-L551 HydrophobicContact CZ2-CB 4.28Å; W432-L551 HydrophobicContact CZ3-CB 3.55Å; W432-Y572 HydrophobicContact CB-CG 4.24Å; W432-K573 WeakPolarHBondContact CA-O 3.4Å; W432-K574 HydrophobicContact CD2-CB 4.22Å; W432-K574 HydrophobicContact CD2-CG 4.41Å; W432-K574 HydrophobicContact CE3-CB 3.7Å; W432-K574 HydrophobicContact CE3-CG 4.35Å; W432-K574 HydrophobicContact CH2-CB 4.05Å; W432-K574 HydrophobicContact CH2-CD 3.83Å; W432-K574 HydrophobicContact CH2-CG 4.33Å; W432-K574 HydrophobicContact CZ2-CD 3.84Å; W432-K574 HydrophobicContact CZ2-CG 4.4Å; W432-K574 HydrophobicContact CZ3-CB 3.61Å; W432-K574 HydrophobicContact CZ3-CD 4.29Å; W432-K574 HydrophobicContact CZ3-CG 4.32Å
433L98.4Very high97.2Very high69 Ų6938.1 Ų38.136%0.36123%0.228SC..EExtended strand (participates in β ladder)trans-119.8139.6174.8-60.4-175.2000110.6D435 E452 E453 Y572 K573 V575L433-D435 PolarHBondContact O-N 3.08Å; L433-E452 WeakPolarHBondContact CA-O 3.48Å; L433-E453 HydrophobicContact CD2-CB 3.66Å; L433-E453 HydrophobicContact CD2-CG 3.66Å; L433-Y572 CarbonylContact O-C 3.57Å; L433-Y572 VanDerWaalsContact O-CA 3.25Å; L433-Y572 WeakPolarHBondContact O-CA 3.16Å; L433-K573 PolarHBondContact N-O 2.96Å; L433-K573 PolarHBondContact O-N 3.37Å; L433-V575 HydrophobicContact CB-CG1 4.27Å; L433-V575 HydrophobicContact CD1-CG1 3.91Å; L433-V575 HydrophobicContact CD1-CG2 4.24Å; L433-V575 HydrophobicContact CG-CG1 3.89Å; L433-V575 HydrophobicContact CG-CG2 3.89Å
434S98.4Very high97.1Very high14 Ų1436.5 Ų36.510%0.09823%0.227CC..EExtended strand (participates in β ladder)trans-58.8117.5176.261.10000111.7P436 L451 E452 T571S434-P436 CarbonylContact C-O 3.57Å; S434-P436 VanDerWaalsContact C-O 3.25Å; S434-L451 WeakPolarHBondContact OG-CA 3.42Å; S434-E452 PolarHBondContact N-O 2.94Å; S434-E452 PolarHBondContact OG-N 3.3Å; S434-T571 WeakPolarHBondContact CA-O 3.25Å
435D96.5Very high96.8Very high74 Ų7437.6 Ų37.640%0.39623%0.229SC..SBendtrans-149.392.1179.2-172.616000108.6L433 T571 K573L433-D435 PolarHBondContact O-N 3.08Å; D435-T571 PolarHBondContact N-O 3.49Å; D435-K573 HydrophobicContact CB-CB 3.91Å; D435-K573 HydrophobicContact CB-CD 4.3Å; D435-K573 WeakPolarHBondContact OD2-CD 3.5Å; D435-K573 IonicContact OD2-NZ 3.88Å; D435-K573 PolarHBondContact OD2-NZ 3.47Å
436P97.7Very high96.7Very high77 Ų7745.6 Ų45.650%0.527%0.266SS..SBendcis-74.81757.733.1-38.4000114.8S434S434-P436 CarbonylContact C-O 3.57Å; S434-P436 VanDerWaalsContact C-O 3.25Å
437P98.3Very high96.8Very high50 Ų5047.6 Ų47.633%0.32528%0.278SS..PPolyproline II helixtrans-51.3141.8170.6-24.833.6000112.5Q449 Y450 L451P437-Q449 HydrophobicContact CB-CB 4.42Å; P437-Y450 CarbonylContact C-O 3.57Å; P437-Y450 WeakPolarHBondContact CA-O 3.29Å; P437-Y450 WeakPolarHBondContact CB-O 3.35Å; P437-L451 HydrophobicContact CB-CD2 3.98Å; P437-L451 HydrophobicContact CG-CD2 3.81Å
438G98.1Very high96.7Very high1 Ų149.8 Ų49.81%0.0129%0.288CS..EExtended strand (participates in β ladder)trans-65.1144175.800000112Q449 Y450G438-Q449 CarbonylContact O-C 3.59Å; G438-Q449 VanDerWaalsContact O-CA 3.25Å; G438-Q449 WeakPolarHBondContact O-CA 3.26Å; G438-Y450 VanDerWaalsContact C-CE1 3.45Å; G438-Y450 PolarHBondContact N-O 2.84Å; G438-Y450 WeakPolarHBondContact O-CD1 3.49Å; G438-Y450 PolarHBondContact O-N 3.03Å
439A98.3Very high96.8Very high44 Ų4455.5 Ų55.536%0.36432%0.315SS..EExtended strand (participates in β ladder)trans-101.9132.5176.900000110.3L568 H569A439-L568 WeakPolarHBondContact O-CA 3.33Å; A439-H569 PolarHBondContact N-O 2.91Å; A439-H569 PolarHBondContact O-N 2.96Å
440G97.5Very high96.8Very high0 Ų054.7 Ų54.70%031%0.31CS..EExtended strand (participates in β ladder)trans-119.2127.3173.400000110.8P447 F448 H567G440-P447 CarbonylContact O-C 3.51Å; G440-P447 WeakPolarHBondContact O-CA 3.31Å; G440-F448 PolarHBondContact N-O 2.83Å; G440-F448 WeakPolarHBondContact O-CD1 3.46Å; G440-F448 PolarHBondContact O-N 3.1Å; G440-H567 WeakPolarHBondContact CA-O 3.29Å
441T96.1Very high96.9Very high71 Ų7155.6 Ų55.644%0.43631%0.313SS..EExtended strand (participates in β ladder)trans-136.4146.3179.9-61.50000108.2H567T441-H567 PolarHBondContact N-O 2.82Å; T441-H567 CarbonylContact O-C 3.53Å; T441-H567 VanDerWaalsContact O-CA 3.26Å; T441-H567 WeakPolarHBondContact O-CA 3.39Å; T441-H567 PolarHBondContact O-ND1 3.33Å
442Y94.2Very high96.9Very high6 Ų655.4 Ų55.42%0.02431%0.311CS..EExtended strand (participates in β ladder)trans-157.5149.5164.1-149.5-121.9000108.3T444 L445 M557 T559 Q562 H567Y442-T444 PolarHBondContact O-N 2.88Å; Y442-L445 PolarHBondContact O-N 2.9Å; Y442-M557 HydrophobicContact CD1-CE 3.88Å; Y442-M557 HydrophobicContact CD2-CE 3.76Å; Y442-M557 HydrophobicContact CD2-CG 4.47Å; Y442-M557 HydrophobicContact CE1-CE 3.75Å; Y442-M557 HydrophobicContact CE2-CE 3.63Å; Y442-M557 HydrophobicContact CE2-CG 3.6Å; Y442-M557 HydrophobicContact CE2-SD 4.48Å; Y442-M557 HydrophobicContact CG-CE 3.89Å; Y442-M557 PolarHBondContact OH-O 3.35Å; Y442-T559 HydrophobicContact CE1-CG2 4.15Å; Y442-Q562 HydrophobicContact CD1-CG 4.49Å; Y442-Q562 HydrophobicContact CE1-CB 3.85Å; Y442-Q562 HydrophobicContact CE1-CG 3.66Å; Y442-Q562 HydrophobicContact CE2-CG 4.4Å; Y442-Q562 WeakPolarHBondContact OH-CG 3.21Å; Y442-H567 HydrophobicContact CD2-CB 4.05Å; Y442-H567 AromaticContact CD2-ND1 3.94Å; Y442-H567 HydrophobicContact CE2-CB 4.36Å
443P94.6Very high96.9Very high84 Ų8459.4 Ų59.455%0.54533%0.33SS..THydrogen-bonded Turntrans-62.5-18.8-172.8-27.839.3000115.2Q562 T565P443-Q562 HydrophobicContact CG-CG 4.49Å; P443-T565 HydrophobicContact CG-CG2 4.03Å
444T92.6Very high96.9Very high86 Ų8656.1 Ų56.153%0.52831%0.313SS..THydrogen-bonded Turntrans-99.82.6174.256.80000114.3Y442Y442-T444 PolarHBondContact O-N 2.88Å
445L91.6Very high96.9Very high82 Ų8259.7 Ų59.743%0.42933%0.327SS..EExtended strand (participates in β ladder)trans-124.7143.9-176.3-61.9179.5000111.3Y442Y442-L445 PolarHBondContact O-N 2.9Å
446Q96.3Very high97Very high168 Ų16856.2 Ų56.279%0.78531%0.309SS*.EExtended strand (participates in β ladder)trans-66.2135.3166.5-70.3-63.4-29.300109.7F448Q446-F448 PolarHBondContact O-N 2.99Å
447P97.8Very high97Very high91 Ų9154 Ų5459%0.59130%0.295SS*.EExtended strand (participates in β ladder)trans-56.3136.8175.8-25.834.7000112G440G440-P447 CarbonylContact O-C 3.51Å; G440-P447 WeakPolarHBondContact O-CA 3.31Å
448F96.8Very high96.9Very high71 Ų7153.8 Ų53.831%0.31129%0.29SS..EExtended strand (participates in β ladder)trans-135.6164.3-176.664.5-89000111.7G440 Q446 Y450 M479 L568G440-F448 PolarHBondContact N-O 2.83Å; G440-F448 WeakPolarHBondContact O-CD1 3.46Å; G440-F448 PolarHBondContact O-N 3.1Å; Q446-F448 PolarHBondContact O-N 2.99Å; F448-Y450 HydrophobicContact CD2-CD1 4.17Å; F448-Y450 AromaticContact CE2-CD1 3.82Å; F448-Y450 HydrophobicContact CE2-CD1 3.82Å; F448-Y450 HydrophobicContact CE2-CE1 4.43Å; F448-M479 HydrophobicContact CD2-CE 4.44Å; F448-M479 HydrophobicContact CE2-CE 4.39Å; F448-L568 HydrophobicContact CZ-CD2 4.18Å
449Q98.3Very high96.8Very high121 Ų12157.6 Ų57.657%0.56531%0.313SS*.EExtended strand (participates in β ladder)trans-119.3147.4170.7-72-177.2-6.900110.7P437 G438 P473P437-Q449 HydrophobicContact CB-CB 4.42Å; G438-Q449 CarbonylContact O-C 3.59Å; G438-Q449 VanDerWaalsContact O-CA 3.25Å; G438-Q449 WeakPolarHBondContact O-CA 3.26Å; Q449-P473 VanDerWaalsContact O-CD 3.26Å; Q449-P473 WeakPolarHBondContact O-CD 3.3Å
450Y98.4Very high96.6Very high8 Ų856.7 Ų56.73%0.03131%0.307CS..EExtended strand (participates in β ladder)trans-136.3152.7175.661.2-79.8000109.8P437 G438 F448 E452 L568P437-Y450 CarbonylContact C-O 3.57Å; P437-Y450 WeakPolarHBondContact CA-O 3.29Å; P437-Y450 WeakPolarHBondContact CB-O 3.35Å; G438-Y450 VanDerWaalsContact C-CE1 3.45Å; G438-Y450 PolarHBondContact N-O 2.84Å; G438-Y450 WeakPolarHBondContact O-CD1 3.49Å; G438-Y450 PolarHBondContact O-N 3.03Å; F448-Y450 HydrophobicContact CD2-CD1 4.17Å; F448-Y450 AromaticContact CE2-CD1 3.82Å; F448-Y450 HydrophobicContact CE2-CD1 3.82Å; F448-Y450 HydrophobicContact CE2-CE1 4.43Å; Y450-E452 HydrophobicContact CD2-CB 4.1Å; Y450-E452 HydrophobicContact CE2-CB 4.1Å; Y450-L568 HydrophobicContact CE1-CD2 3.94Å
451L98.7Very high96.5Very high27 Ų2761.6 Ų61.614%0.14133%0.33CS..EExtended strand (participates in β ladder)trans-95.1151.7163.5-66172.1000108.4S434 P437 S470 F471 P473S434-L451 WeakPolarHBondContact OG-CA 3.42Å; P437-L451 HydrophobicContact CB-CD2 3.98Å; P437-L451 HydrophobicContact CG-CD2 3.81Å; L451-S470 CarbonylContact O-C 3.48Å; L451-S470 VanDerWaalsContact O-CA 3.23Å; L451-S470 WeakPolarHBondContact O-CA 3.43Å; L451-F471 PolarHBondContact N-O 3.15Å; L451-F471 PolarHBondContact O-N 2.85Å; L451-P473 HydrophobicContact CD1-CB 4.43Å; L451-P473 HydrophobicContact CG-CB 4.26Å
452E98.5Very high96.5Very high15 Ų1560.7 Ų60.77%0.0733%0.326CS..EExtended strand (participates in β ladder)trans-144.7141.1177.9-175.2160.4-109.500112.6L433 S434 Y450 V454 N469 Y572L433-E452 WeakPolarHBondContact CA-O 3.48Å; S434-E452 PolarHBondContact N-O 2.94Å; S434-E452 PolarHBondContact OG-N 3.3Å; Y450-E452 HydrophobicContact CD2-CB 4.1Å; Y450-E452 HydrophobicContact CE2-CB 4.1Å; E452-V454 HydrophobicContact CG-CG2 3.89Å; E452-N469 WeakPolarHBondContact CA-O 3.47Å; E452-Y572 HydrophobicContact CB-CE1 4.05Å; E452-Y572 HydrophobicContact CG-CE1 4.03Å; E452-Y572 WeakPolarHBondContact OE2-CE1 3.16Å; E452-Y572 PolarHBondContact OE2-OH 2.8Å
453E98.4Very high96.6Very high89 Ų8961.9 Ų61.942%0.41633%0.332SS..EExtended strand (participates in β ladder)trans-113.3121.4170.9177.3174.2168.500108.6T431 L433 N469 F471T431-E453 HydrophobicContact CG2-CG 4.44Å; L433-E453 HydrophobicContact CD2-CB 3.66Å; L433-E453 HydrophobicContact CD2-CG 3.66Å; E453-N469 PolarHBondContact N-O 3.47Å; E453-N469 PolarHBondContact O-N 3.5Å; E453-F471 HydrophobicContact CB-CE2 4.34Å
454V98.4Very high96.7Very high0 Ų057.9 Ų57.90%031%0.306CS..EExtended strand (participates in β ladder)trans-117.5127.4179-168.60000109.1T431 W432 E452 I456 S467 F468 Y572T431-V454 CarbonylContact C-O 3.54Å; T431-V454 WeakPolarHBondContact CA-O 3.24Å; W432-V454 HydrophobicContact CB-CB 4.33Å; W432-V454 PolarHBondContact N-O 3.24Å; W432-V454 PolarHBondContact O-N 3.47Å; E452-V454 HydrophobicContact CG-CG2 3.89Å; V454-I456 HydrophobicContact CG1-CD1 4.08Å; V454-I456 HydrophobicContact CG1-CG1 3.86Å; V454-S467 WeakPolarHBondContact CA-O 3.35Å; V454-F468 HydrophobicContact CB-CD1 4.11Å; V454-F468 HydrophobicContact CB-CE1 4.19Å; V454-F468 HydrophobicContact CG1-CD1 3.57Å; V454-F468 HydrophobicContact CG1-CE1 3.34Å; V454-F468 HydrophobicContact CG1-CE2 4.37Å; V454-F468 HydrophobicContact CG1-CG 4.14Å; V454-F468 HydrophobicContact CG1-CZ 3.78Å; V454-F468 HydrophobicContact CG2-CD1 3.4Å; V454-F468 VanDerWaalsContact CG2-CD1 3.4Å; V454-F468 HydrophobicContact CG2-CE1 3.71Å; V454-F468 HydrophobicContact CG2-CG 4.34Å; V454-Y572 HydrophobicContact CG2-CD1 3.99Å; V454-Y572 HydrophobicContact CG2-CE1 3.38Å; V454-Y572 HydrophobicContact CG2-CE2 4.4Å
455H98.4Very high97Very high88 Ų8855.5 Ų55.541%0.40729%0.29SS..EExtended strand (participates in β ladder)trans-120.3115.9175.8174.1-106.1000109.7S457 F466 S467H455-S457 PolarHBondContact CE1-OG 3.39Å; H455-F466 CarbonylContact O-C 3.57Å; H455-F466 WeakPolarHBondContact O-CA 3.26Å; H455-S467 PolarHBondContact N-O 2.69Å; H455-S467 PolarHBondContact O-N 3.46Å
456I98.2Very high97.4Very high2 Ų252 Ų521%0.0127%0.271CS..EExtended strand (participates in β ladder)trans-119.9124-179.6-51.8-176000108.6M428 G430 V454 L464 N465 F466M428-I456 HydrophobicContact CB-CD1 4.06Å; M428-I456 HydrophobicContact CB-CG2 4.27Å; M428-I456 HydrophobicContact CE-CD1 4.11Å; M428-I456 WeakPolarHBondContact O-CB 3.15Å; G430-I456 PolarHBondContact N-O 3Å; G430-I456 PolarHBondContact O-N 3.34Å; V454-I456 HydrophobicContact CG1-CD1 4.08Å; V454-I456 HydrophobicContact CG1-CG1 3.86Å; I456-L464 HydrophobicContact CG2-CB 4.18Å; I456-L464 HydrophobicContact CG2-CD1 3.89Å; I456-N465 WeakPolarHBondContact CA-O 3.48Å; I456-F466 HydrophobicContact CG1-CB 4.32Å
457S97Very high97.5Very high30 Ų3045.5 Ų45.521%0.2124%0.244CC..EExtended strand (participates in β ladder)trans-147170.4-166.561.50000112.3H455 L464 N465H455-S457 PolarHBondContact CE1-OG 3.39Å; S457-L464 CarbonylContact O-C 3.53Å; S457-L464 VanDerWaalsContact O-CA 3.31Å; S457-L464 WeakPolarHBondContact O-CA 3.38Å; S457-N465 PolarHBondContact N-O 2.96Å; S457-N465 PolarHBondContact O-N 3.38Å; S457-N465 PolarHBondContact OG-O 2.88Å
458H96.6Very high97.5Very high45 Ų4541.3 Ų41.321%0.20822%0.217CC..  trans-136.6159.4172.563.858.8000112.2P416 L464P416-H458 PolarHBondContact O-CE1 3.4Å; H458-L464 HydrophobicContact CB-CD2 3.98Å
459V95.6Very high97.6Very high82 Ų8239.6 Ų39.650%0.49721%0.211SC..  trans-118.721.8173.7-65.50000112.7Q461V459-Q461 HydrophobicContact CG2-CB 4.31Å; V459-Q461 HydrophobicContact CG2-CG 4.1Å; V459-Q461 PolarHBondContact O-N 2.96Å
460G94.3Very high97.6Very high24 Ų2434.1 Ų34.125%0.24719%0.186CC..SBendtrans81.4-6.7-177.800000115.3K417 N419K417-G460 VanDerWaalsContact O-CA 3.28Å; K417-G460 WeakPolarHBondContact O-CA 3.13Å; N419-G460 WeakPolarHBondContact CB-O 3.2Å; N419-G460 PolarHBondContact ND2-O 3.47Å; N419-G460 VanDerWaalsContact ND2-O 3.14Å
461Q95.3Very high97.6Very high103 Ų10336 Ų3648%0.48119%0.194SC..SBendtrans-71.4159.5166.6-66.7-176.89.900111.1N419 V459 M463N419-Q461 WeakPolarHBondContact CB-O 3.41Å; V459-Q461 HydrophobicContact CG2-CB 4.31Å; V459-Q461 HydrophobicContact CG2-CG 4.1Å; V459-Q461 PolarHBondContact O-N 2.96Å; Q461-M463 HydrophobicContact CB-CE 4.42Å; Q461-M463 HydrophobicContact CB-CG 4.32Å; Q461-M463 PolarHBondContact O-N 2.91Å
462P95.6Very high97.6Very high53 Ų5338.1 Ų38.134%0.34420%0.203SC..SBendtrans-76.553.4176.533.6-37.3000112.1V421V421-P462 HydrophobicContact CB-CB 3.85Å; V421-P462 HydrophobicContact CG1-CB 4.01Å; V421-P462 HydrophobicContact CG2-CB 4.24Å
463M96.7Very high97.5Very high31 Ų3138.7 Ų38.715%0.15321%0.208CC..SBendtrans-158.9154.7173.368.2-171.282.400110.9Q461 F485 I486 R487Q461-M463 HydrophobicContact CB-CE 4.42Å; Q461-M463 HydrophobicContact CB-CG 4.32Å; Q461-M463 PolarHBondContact O-N 2.91Å; M463-F485 HydrophobicContact CG-CD1 4.36Å; M463-F485 HydrophobicContact SD-CB 4.37Å; M463-F485 HydrophobicContact SD-CD1 3.68Å; M463-F485 HydrophobicContact SD-CE1 4.24Å; M463-F485 HydrophobicContact SD-CG 4.15Å; M463-I486 CarbonylContact C-O 3.53Å; M463-I486 VanDerWaalsContact CA-O 3.27Å; M463-I486 WeakPolarHBondContact CA-O 3.45Å; M463-I486 WeakPolarHBondContact CB-O 3.47Å; M463-R487 HydrophobicContact CB-CG 3.95Å
464L98.3Very high97.4Very high0 Ų040.8 Ų40.80%022%0.223CC..EExtended strand (participates in β ladder)trans-96.9142.3166.4-54.1-172.4000109.6V422 L425 L429 I456 S457 H458 F485 I486V422-L464 HydrophobicContact CB-CD2 3.82Å; V422-L464 HydrophobicContact CB-CG 4.31Å; V422-L464 HydrophobicContact CG1-CD2 4.13Å; V422-L464 HydrophobicContact CG1-CG 4.37Å; V422-L464 HydrophobicContact CG2-CD2 3.84Å; L425-L464 HydrophobicContact CB-CD1 3.78Å; L429-L464 HydrophobicContact CD2-CD1 4.35Å; L429-L464 HydrophobicContact CD2-CD2 3.81Å; I456-L464 HydrophobicContact CG2-CB 4.18Å; I456-L464 HydrophobicContact CG2-CD1 3.89Å; S457-L464 CarbonylContact O-C 3.53Å; S457-L464 VanDerWaalsContact O-CA 3.31Å; S457-L464 WeakPolarHBondContact O-CA 3.38Å; H458-L464 HydrophobicContact CB-CD2 3.98Å; L464-F485 CarbonylContact O-C 3.59Å; L464-F485 VanDerWaalsContact O-CA 3.26Å; L464-F485 WeakPolarHBondContact O-CA 3.5Å; L464-I486 HydrophobicContact CB-CB 4.18Å; L464-I486 HydrophobicContact CB-CG1 4.33Å; L464-I486 PolarHBondContact N-O 2.86Å; L464-I486 PolarHBondContact O-N 3.17Å
465N98.4Very high97.4Very high36 Ų3644.1 Ų44.119%0.19324%0.243CC..EExtended strand (participates in β ladder)trans-95.1138.6167.4-35.4-64.5000108.4I456 S457 F485I456-N465 WeakPolarHBondContact CA-O 3.48Å; S457-N465 PolarHBondContact N-O 2.96Å; S457-N465 PolarHBondContact O-N 3.38Å; S457-N465 PolarHBondContact OG-O 2.88Å; N465-F485 WeakPolarHBondContact OD1-CD1 3.35Å; N465-F485 WeakPolarHBondContact OD1-CE1 3.44Å
466F98.6Very high97.2Very high8 Ų847.8 Ų47.84%0.03525%0.253CS..EExtended strand (participates in β ladder)trans-128.3156175.671.6-102000113H455 I456 F468 E482 C483 G484 I486 F497 V498H455-F466 CarbonylContact O-C 3.57Å; H455-F466 WeakPolarHBondContact O-CA 3.26Å; I456-F466 HydrophobicContact CG1-CB 4.32Å; F466-F468 HydrophobicContact CB-CE2 4.24Å; F466-F468 AromaticContact CD2-CD2 3.43Å; F466-F468 HydrophobicContact CD2-CD2 3.43Å; F466-F468 VanDerWaalsContact CD2-CD2 3.43Å; F466-F468 AromaticContact CD2-CE2 3.32Å; F466-F468 HydrophobicContact CD2-CE2 3.32Å; F466-F468 AromaticContact CE2-CD2 3.75Å; F466-F468 HydrophobicContact CE2-CD2 3.75Å; F466-F468 AromaticContact CE2-CE2 3.75Å; F466-F468 HydrophobicContact CE2-CE2 3.75Å; F466-F468 HydrophobicContact CG-CD2 4.4Å; F466-F468 AromaticContact CG-CE2 3.9Å; F466-F468 HydrophobicContact CG-CE2 3.9Å; F466-E482 HydrophobicContact CE2-CB 4.47Å; F466-E482 HydrophobicContact CE2-CG 3.98Å; F466-E482 WeakPolarHBondContact CE2-OE1 3.36Å; F466-C483 VanDerWaalsContact CE2-C 3.47Å; F466-C483 WeakPolarHBondContact O-CA 3.42Å; F466-C483 WeakPolarHBondContact O-CB 3.38Å; F466-G484 WeakPolarHBondContact CD1-O 3.38Å; F466-G484 PolarHBondContact N-O 3.4Å; F466-G484 PolarHBondContact O-N 2.86Å; F466-I486 HydrophobicContact CD1-CD1 4.38Å; F466-I486 HydrophobicContact CD1-CG1 3.71Å; F466-I486 HydrophobicContact CE1-CG1 4.29Å; F466-F497 HydrophobicContact CD1-CD2 4.46Å; F466-F497 AromaticContact CD1-CE2 3.84Å; F466-F497 HydrophobicContact CD1-CE2 3.84Å; F466-F497 HydrophobicContact CD1-CZ 4.08Å; F466-F497 HydrophobicContact CD2-CZ 4.38Å; F466-F497 HydrophobicContact CE1-CD1 4.32Å; F466-F497 AromaticContact CE1-CD2 3.97Å; F466-F497 HydrophobicContact CE1-CD2 3.97Å; F466-F497 AromaticContact CE1-CE1 3.87Å; F466-F497 HydrophobicContact CE1-CE1 3.87Å; F466-F497 AromaticContact CE1-CE2 3.48Å; F466-F497 HydrophobicContact CE1-CE2 3.48Å; F466-F497 VanDerWaalsContact CE1-CE2 3.48Å; F466-F497 HydrophobicContact CE1-CG 4.36Å; F466-F497 AromaticContact CE1-CZ 3.42Å; F466-F497 HydrophobicContact CE1-CZ 3.42Å; F466-F497 VanDerWaalsContact CE1-CZ 3.42Å; F466-F497 HydrophobicContact CE2-CE1 4.31Å; F466-F497 HydrophobicContact CE2-CE2 4.47Å; F466-F497 AromaticContact CE2-CZ 3.77Å; F466-F497 HydrophobicContact CE2-CZ 3.77Å; F466-F497 HydrophobicContact CG-CE2 4.45Å; F466-F497 HydrophobicContact CZ-CD1 4.3Å; F466-F497 AromaticContact CZ-CE1 3.52Å; F466-F497 HydrophobicContact CZ-CE1 3.52Å; F466-F497 AromaticContact CZ-CE2 3.84Å; F466-F497 HydrophobicContact CZ-CE2 3.84Å; F466-F497 AromaticContact CZ-CZ 3.24Å; F466-F497 HydrophobicContact CZ-CZ 3.24Å; F466-V498 WeakPolarHBondContact CE1-O 3.33Å; F466-V498 WeakPolarHBondContact CZ-O 3.44Å
467S98.6Very high97.2Very high31 Ų3154.3 Ų54.322%0.21728%0.281CS..EExtended strand (participates in β ladder)trans-145.3134.1156.6-173.60000111.2V454 H455 N469 E482V454-S467 WeakPolarHBondContact CA-O 3.35Å; H455-S467 PolarHBondContact N-O 2.69Å; H455-S467 PolarHBondContact O-N 3.46Å; S467-N469 PolarHBondContact OG-ND2 2.87Å; S467-E482 CarbonylContact C-O 3.55Å; S467-E482 VanDerWaalsContact CA-O 3.22Å; S467-E482 WeakPolarHBondContact CA-O 3.24Å; S467-E482 PolarHBondContact OG-O 3.09Å
468F98.6Very high97.2Very high3 Ų356 Ų561%0.01329%0.292CS..EExtended strand (participates in β ladder)trans-106.1128.1172.9-62.7-96.3000108.4V454 F466 R481 E482 F497 F543V454-F468 HydrophobicContact CB-CD1 4.11Å; V454-F468 HydrophobicContact CB-CE1 4.19Å; V454-F468 HydrophobicContact CG1-CD1 3.57Å; V454-F468 HydrophobicContact CG1-CE1 3.34Å; V454-F468 HydrophobicContact CG1-CE2 4.37Å; V454-F468 HydrophobicContact CG1-CG 4.14Å; V454-F468 HydrophobicContact CG1-CZ 3.78Å; V454-F468 HydrophobicContact CG2-CD1 3.4Å; V454-F468 VanDerWaalsContact CG2-CD1 3.4Å; V454-F468 HydrophobicContact CG2-CE1 3.71Å; V454-F468 HydrophobicContact CG2-CG 4.34Å; F466-F468 HydrophobicContact CB-CE2 4.24Å; F466-F468 AromaticContact CD2-CD2 3.43Å; F466-F468 HydrophobicContact CD2-CD2 3.43Å; F466-F468 VanDerWaalsContact CD2-CD2 3.43Å; F466-F468 AromaticContact CD2-CE2 3.32Å; F466-F468 HydrophobicContact CD2-CE2 3.32Å; F466-F468 AromaticContact CE2-CD2 3.75Å; F466-F468 HydrophobicContact CE2-CD2 3.75Å; F466-F468 AromaticContact CE2-CE2 3.75Å; F466-F468 HydrophobicContact CE2-CE2 3.75Å; F466-F468 HydrophobicContact CG-CD2 4.4Å; F466-F468 AromaticContact CG-CE2 3.9Å; F466-F468 HydrophobicContact CG-CE2 3.9Å; F468-R481 WeakPolarHBondContact O-CA 3.39Å; F468-E482 HydrophobicContact CB-CB 4.23Å; F468-E482 HydrophobicContact CD2-CB 4.37Å; F468-E482 PolarHBondContact N-O 2.76Å; F468-E482 PolarHBondContact O-N 3.17Å; F468-F497 HydrophobicContact CE2-CE2 4.48Å; F468-F497 HydrophobicContact CE2-CZ 4.06Å; F468-F543 AromaticContact CE1-CE1 3.96Å; F468-F543 HydrophobicContact CE1-CE1 3.96Å; F468-F543 HydrophobicContact CE1-CZ 4.34Å; F468-F543 AromaticContact CZ-CE1 3.71Å; F468-F543 HydrophobicContact CZ-CE1 3.71Å; F468-F543 AromaticContact CZ-CZ 3.77Å; F468-F543 HydrophobicContact CZ-CZ 3.77Å
469N98.6Very high97.3Very high36 Ų3657.3 Ų57.319%0.19330%0.299CS..EExtended strand (participates in β ladder)trans-131.2104.4-179-71.7-94.5000110.3E452 E453 S467 F471 R481E452-N469 WeakPolarHBondContact CA-O 3.47Å; E453-N469 PolarHBondContact N-O 3.47Å; E453-N469 PolarHBondContact O-N 3.5Å; S467-N469 PolarHBondContact OG-ND2 2.87Å; N469-F471 HydrophobicContact CB-CE2 3.95Å; N469-F471 HydrophobicContact CB-CZ 4.2Å; N469-F471 VanDerWaalsContact O-CD2 3.28Å; N469-F471 WeakPolarHBondContact O-CD2 3.43Å; N469-F471 WeakPolarHBondContact O-CE2 3.46Å; N469-R481 WeakPolarHBondContact OD1-CD 3.48Å; N469-R481 PolarHBondContact OD1-NE 2.82Å
470S98.5Very high97.4Very high5 Ų556.3 Ų56.34%0.03529%0.289CS..EExtended strand (participates in β ladder)trans-93.2150.7179.272.10000113.1L451 P478 M479 H480L451-S470 CarbonylContact O-C 3.48Å; L451-S470 VanDerWaalsContact O-CA 3.23Å; L451-S470 WeakPolarHBondContact O-CA 3.43Å; S470-P478 WeakPolarHBondContact O-CA 3.47Å; S470-M479 PolarHBondContact O-N 2.86Å; S470-M479 WeakPolarHBondContact OG-CB 3.25Å; S470-H480 PolarHBondContact N-O 3.3Å; S470-H480 WeakPolarHBondContact OG-CA 3.14Å; S470-H480 WeakPolarHBondContact OG-CB 3.42Å; S470-H480 PolarHBondContact OG-N 3.02Å; S470-H480 PolarHBondContact OG-O 3.25Å
471F98.4Very high97.6Very high48 Ų4859.7 Ų59.721%0.21129%0.294CS..EExtended strand (participates in β ladder)trans-143.1147.1-176.4-54.3-95.6000111.4L451 E453 N469 K477 P478L451-F471 PolarHBondContact N-O 3.15Å; L451-F471 PolarHBondContact O-N 2.85Å; E453-F471 HydrophobicContact CB-CE2 4.34Å; N469-F471 HydrophobicContact CB-CE2 3.95Å; N469-F471 HydrophobicContact CB-CZ 4.2Å; N469-F471 VanDerWaalsContact O-CD2 3.28Å; N469-F471 WeakPolarHBondContact O-CD2 3.43Å; N469-F471 WeakPolarHBondContact O-CE2 3.46Å; F471-K477 CarbonylContact C-O 3.56Å; F471-K477 WeakPolarHBondContact CA-O 3.29Å; F471-P478 HydrophobicContact CD1-CB 4.24Å; F471-P478 HydrophobicContact CD1-CG 4.1Å; F471-P478 HydrophobicContact CE1-CB 4.36Å; F471-P478 HydrophobicContact CE1-CG 4.06Å
472H98Very high97.8Very high71 Ų7155.1 Ų55.133%0.32927%0.272SS..  trans-65.6132.1172.5-173.8-47000110.6D474 T475 R476 K477 M479H472-D474 IonicContact CE1-OD2 2.63Å; H472-D474 PolarHBondContact CE1-OD2 2.9Å; H472-D474 PolarHBondContact ND1-N 3.16Å; H472-D474 IonicContact ND1-OD2 3.59Å; H472-D474 PolarHBondContact ND1-OD2 3.43Å; H472-D474 PolarHBondContact O-N 3.38Å; H472-T475 WeakPolarHBondContact CB-OG1 3.46Å; H472-R476 VanDerWaalsContact O-CA 3.28Å; H472-R476 WeakPolarHBondContact O-CA 3.37Å; H472-R476 PolarHBondContact O-N 2.89Å; H472-K477 HydrophobicContact CB-CB 4.49Å; H472-K477 PolarHBondContact N-O 3Å; H472-M479 VanDerWaalsContact CA-SD 3.6Å; H472-M479 HydrophobicContact CB-SD 3.89Å; H472-M479 PolarHBondContact N-SD 2.89Å; H472-M479 VanDerWaalsContact N-SD 3.39Å
473P97Very high97.9Very high27 Ų2755.8 Ų55.818%0.17528%0.278CS..THydrogen-bonded Turntrans-58.7-49.6-170.518.2-31.2000114.1Q449 L451 R476Q449-P473 VanDerWaalsContact O-CD 3.26Å; Q449-P473 WeakPolarHBondContact O-CD 3.3Å; L451-P473 HydrophobicContact CD1-CB 4.43Å; L451-P473 HydrophobicContact CG-CB 4.26Å; P473-R476 PolarHBondContact O-NE 3.4Å
474D96.5Very high98Very high134 Ų13455 Ų5572%0.71728%0.278SS*.THydrogen-bonded Turntrans-78.8-49.1-179.1-39.8-89.2000112.7H472H472-D474 IonicContact CE1-OD2 2.63Å; H472-D474 PolarHBondContact CE1-OD2 2.9Å; H472-D474 PolarHBondContact ND1-N 3.16Å; H472-D474 IonicContact ND1-OD2 3.59Å; H472-D474 PolarHBondContact ND1-OD2 3.43Å; H472-D474 PolarHBondContact O-N 3.38Å
475T97.4Very high98Very high69 Ų6959.5 Ų59.542%0.42330%0.298SS..THydrogen-bonded Turntrans-87.4-12.6-168.368.40000114.1H472 K477H472-T475 WeakPolarHBondContact CB-OG1 3.46Å; T475-K477 PolarHBondContact O-N 3.1Å; T475-K477 WeakPolarHBondContact OG1-CG 3.4Å
476R96.1Very high98Very high165 Ų16557.8 Ų57.862%0.62329%0.288SS*.  trans51.320.2-175-53.8-61.4170.5119.1-4.4114.6H472 P473H472-R476 VanDerWaalsContact O-CA 3.28Å; H472-R476 WeakPolarHBondContact O-CA 3.37Å; H472-R476 PolarHBondContact O-N 2.89Å; P473-R476 PolarHBondContact O-NE 3.4Å
477K97.2Very high98Very high139 Ų13963.9 Ų63.960%0.60431%0.311SS*.  trans-66131.9168.2-69.7176.7-179.11760108.7F471 H472 T475F471-K477 CarbonylContact C-O 3.56Å; F471-K477 WeakPolarHBondContact CA-O 3.29Å; H472-K477 HydrophobicContact CB-CB 4.49Å; H472-K477 PolarHBondContact N-O 3Å; T475-K477 PolarHBondContact O-N 3.1Å; T475-K477 WeakPolarHBondContact OG1-CG 3.4Å
478P97.9Very high97.9Very high66 Ų6663 Ų6343%0.42930%0.304SS..EExtended strand (participates in β ladder)trans-61.1149.6172.5-21.632.6000112.1S470 F471S470-P478 WeakPolarHBondContact O-CA 3.47Å; F471-P478 HydrophobicContact CD1-CB 4.24Å; F471-P478 HydrophobicContact CD1-CG 4.1Å; F471-P478 HydrophobicContact CE1-CB 4.36Å; F471-P478 HydrophobicContact CE1-CG 4.06Å
479M97.9Very high97.9Very high72 Ų7268.9 Ų68.936%0.35533%0.33SS..EExtended strand (participates in β ladder)trans-122.6-118.5-178.8-70.117355.700110F448 S470 H472 N502F448-M479 HydrophobicContact CD2-CE 4.44Å; F448-M479 HydrophobicContact CE2-CE 4.39Å; S470-M479 PolarHBondContact O-N 2.86Å; S470-M479 WeakPolarHBondContact OG-CB 3.25Å; H472-M479 VanDerWaalsContact CA-SD 3.6Å; H472-M479 HydrophobicContact CB-SD 3.89Å; H472-M479 PolarHBondContact N-SD 2.89Å; H472-M479 VanDerWaalsContact N-SD 3.39Å; M479-N502 PolarHBondContact O-ND2 3.43Å
480H98.3Very high97.7Very high62 Ų6270.6 Ų70.629%0.28734%0.342SS..EExtended strand (participates in β ladder)trans-69147.6171.9-177.5-83.8000110.8S470 E482 Q501 N502S470-H480 PolarHBondContact N-O 3.3Å; S470-H480 WeakPolarHBondContact OG-CA 3.14Å; S470-H480 WeakPolarHBondContact OG-CB 3.42Å; S470-H480 PolarHBondContact OG-N 3.02Å; S470-H480 PolarHBondContact OG-O 3.25Å; H480-E482 IonicContact CE1-OE2 3.33Å; H480-Q501 VanDerWaalsContact NE2-CD 3.27Å; H480-Q501 PolarHBondContact NE2-OE1 3.35Å; H480-N502 WeakPolarHBondContact CA-OD1 3.35Å
481R98.5Very high97.5Very high94 Ų9478.4 Ų78.436%0.35538%0.384SS..EExtended strand (participates in β ladder)trans-141.9148.6170.7-70.9-170.4174.990.9-10.5110.4F468 N469 Q501 N502F468-R481 WeakPolarHBondContact O-CA 3.39Å; N469-R481 WeakPolarHBondContact OD1-CD 3.48Å; N469-R481 PolarHBondContact OD1-NE 2.82Å; R481-Q501 CarbonylContact O-C 3.53Å; R481-Q501 WeakPolarHBondContact O-CA 3.48Å; R481-N502 HydrophobicContact CB-CB 4.15Å; R481-N502 PolarHBondContact N-OD1 2.94Å; R481-N502 PolarHBondContact O-N 3.22Å; R481-N502 PolarHBondContact O-OD1 2.88Å
482E98Very high97.4Very high7 Ų778.5 Ų78.53%0.03339%0.388CS..EExtended strand (participates in β ladder)trans-142.2150.7175.7-157.6178.996.900110.9F466 S467 F468 H480 A500 Q501 R541F466-E482 HydrophobicContact CE2-CB 4.47Å; F466-E482 HydrophobicContact CE2-CG 3.98Å; F466-E482 WeakPolarHBondContact CE2-OE1 3.36Å; S467-E482 CarbonylContact C-O 3.55Å; S467-E482 VanDerWaalsContact CA-O 3.22Å; S467-E482 WeakPolarHBondContact CA-O 3.24Å; S467-E482 PolarHBondContact OG-O 3.09Å; F468-E482 HydrophobicContact CB-CB 4.23Å; F468-E482 HydrophobicContact CD2-CB 4.37Å; F468-E482 PolarHBondContact N-O 2.76Å; F468-E482 PolarHBondContact O-N 3.17Å; H480-E482 IonicContact CE1-OE2 3.33Å; E482-A500 WeakPolarHBondContact CA-O 3.39Å; E482-Q501 HydrophobicContact CB-CG 4.47Å; E482-Q501 HydrophobicContact CG-CG 3.87Å; E482-Q501 WeakPolarHBondContact OE2-CG 3.39Å; E482-R541 VanDerWaalsContact CD-NH1 3.35Å; E482-R541 VanDerWaalsContact CD-NH2 3.32Å; E482-R541 IonicContact OE1-CZ 3.45Å; E482-R541 IonicContact OE1-NH1 3.76Å; E482-R541 PolarHBondContact OE1-NH1 3.02Å; E482-R541 IonicContact OE1-NH2 2.74Å; E482-R541 PolarHBondContact OE1-NH2 3.19Å; E482-R541 IonicContact OE2-CZ 3.44Å; E482-R541 IonicContact OE2-NH1 2.72Å; E482-R541 PolarHBondContact OE2-NH1 3.47Å; E482-R541 IonicContact OE2-NH2 3.68Å; E482-R541 PolarHBondContact OE2-NH2 2.83Å
483C98.8Very high97.4Very high67 Ų6777.6 Ų77.645%0.45339%0.386SS..EExtended strand (participates in β ladder)trans-148.5163.516462.10000110.9F466 A500F466-C483 VanDerWaalsContact CE2-C 3.47Å; F466-C483 WeakPolarHBondContact O-CA 3.42Å; F466-C483 WeakPolarHBondContact O-CB 3.38Å; C483-A500 PolarHBondContact N-O 3.46Å; C483-A500 VanDerWaalsContact N-O 3.16Å; C483-A500 PolarHBondContact O-N 2.89Å
484G98.6Very high97.4Very high15 Ų1580.9 Ų80.916%0.15540%0.398CS..EExtended strand (participates in β ladder)trans161.1-152.6-177.700000113.4F466 V498F466-G484 WeakPolarHBondContact CD1-O 3.38Å; F466-G484 PolarHBondContact N-O 3.4Å; F466-G484 PolarHBondContact O-N 2.86Å; G484-V498 VanDerWaalsContact CA-O 3.27Å; G484-V498 WeakPolarHBondContact CA-O 3.48Å
485F98.8Very high97.5Very high95 Ų9574.8 Ų74.842%0.41737%0.365SS..EExtended strand (participates in β ladder)trans-133.9141.2-170.9-53.6-82.3000112.7M463 L464 N465 V498M463-F485 HydrophobicContact CG-CD1 4.36Å; M463-F485 HydrophobicContact SD-CB 4.37Å; M463-F485 HydrophobicContact SD-CD1 3.68Å; M463-F485 HydrophobicContact SD-CE1 4.24Å; M463-F485 HydrophobicContact SD-CG 4.15Å; L464-F485 CarbonylContact O-C 3.59Å; L464-F485 VanDerWaalsContact O-CA 3.26Å; L464-F485 WeakPolarHBondContact O-CA 3.5Å; N465-F485 WeakPolarHBondContact OD1-CD1 3.35Å; N465-F485 WeakPolarHBondContact OD1-CE1 3.44Å; F485-V498 PolarHBondContact N-O 3.04Å; F485-V498 PolarHBondContact O-N 3.48Å
486I98.6Very high97.6Very high0 Ų072.7 Ų72.70%036%0.355CS..EExtended strand (participates in β ladder)trans-107.5121.6169-36.5-173.4000107.9L425 M428 M463 L464 F466 V495 F497L425-I486 HydrophobicContact CD1-CG2 3.86Å; M428-I486 HydrophobicContact CE-CD1 4.03Å; M428-I486 HydrophobicContact SD-CD1 4.12Å; M463-I486 CarbonylContact C-O 3.53Å; M463-I486 VanDerWaalsContact CA-O 3.27Å; M463-I486 WeakPolarHBondContact CA-O 3.45Å; M463-I486 WeakPolarHBondContact CB-O 3.47Å; L464-I486 HydrophobicContact CB-CB 4.18Å; L464-I486 HydrophobicContact CB-CG1 4.33Å; L464-I486 PolarHBondContact N-O 2.86Å; L464-I486 PolarHBondContact O-N 3.17Å; F466-I486 HydrophobicContact CD1-CD1 4.38Å; F466-I486 HydrophobicContact CD1-CG1 3.71Å; F466-I486 HydrophobicContact CE1-CG1 4.29Å; I486-V495 HydrophobicContact CG2-CG1 3.49Å; I486-V495 VanDerWaalsContact CG2-CG1 3.49Å; I486-F497 HydrophobicContact CB-CD2 4.46Å; I486-F497 HydrophobicContact CD1-CD2 4Å; I486-F497 HydrophobicContact CD1-CE2 3.99Å; I486-F497 HydrophobicContact CG1-CD2 3.74Å; I486-F497 HydrophobicContact CG1-CE2 3.99Å; I486-F497 HydrophobicContact CG2-CD2 4.3Å
487R98.2Very high97.7Very high135 Ų13564.9 Ų64.951%0.50933%0.325SS..EExtended strand (participates in β ladder)trans-120.7124.9-176.4-57.1-172.966.5-164.6-1.5109.5M463 V495 A496M463-R487 HydrophobicContact CB-CG 3.95Å; R487-V495 CarbonylContact O-C 3.58Å; R487-V495 WeakPolarHBondContact O-CA 3.11Å; R487-A496 PolarHBondContact N-O 3.15Å; R487-A496 PolarHBondContact O-N 3.21Å
488L97.1Very high97.8Very high13 Ų1360.9 Ų60.97%0.06831%0.313CS..EExtended strand (participates in β ladder)trans-95.1135.2171.8-172.6144.6000109.2V421 P424 L425 P490 T492 V495 V513V421-L488 HydrophobicContact CG1-CB 4.29Å; V421-L488 HydrophobicContact CG1-CD2 3.94Å; V421-L488 WeakPolarHBondContact CG1-O 3.47Å; V421-L488 WeakPolarHBondContact O-CB 3.41Å; V421-L488 VanDerWaalsContact O-CD2 3.29Å; V421-L488 WeakPolarHBondContact O-CD2 3.42Å; P424-L488 HydrophobicContact CB-CD1 3.82Å; P424-L488 HydrophobicContact CG-CD1 3.87Å; L425-L488 HydrophobicContact CD1-CB 4.19Å; L425-L488 HydrophobicContact CD1-CD1 4.34Å; L425-L488 HydrophobicContact CG-CD1 4.34Å; L488-P490 WeakPolarHBondContact O-CD 3.33Å; L488-T492 WeakPolarHBondContact CD2-O 3.21Å; L488-V495 HydrophobicContact CB-CG2 4.47Å; L488-V495 HydrophobicContact CD1-CG2 4.22Å; L488-V495 HydrophobicContact CG-CG2 4.38Å; L488-V513 HydrophobicContact CD1-CG1 3.83Å
489K96.6Very high97.8Very high127 Ų12758 Ų5855%0.55229%0.294SS*.PPolyproline II helixtrans-76.1121.3174.3174.8-173.8174.6-176.30108.4T492 K494K489-T492 WeakPolarHBondContact CB-OG1 3.21Å; K489-T492 HydrophobicContact CD-CG2 4.12Å; K489-T492 HydrophobicContact CG-CG2 4.42Å; K489-T492 PolarHBondContact O-N 3.44Å; K489-T492 PolarHBondContact O-OG1 2.97Å; K489-K494 HydrophobicContact CB-CB 4.33Å; K489-K494 PolarHBondContact N-O 3.13Å
490P95.6Very high97.9Very high71 Ų7156.6 Ų56.646%0.46129%0.294SS..THydrogen-bonded Turntrans-47.9144.5-179.9-29.535.4000113.2V421 L488 T492V421-P490 HydrophobicContact CG1-CG 4.14Å; V421-P490 HydrophobicContact CG2-CG 4.29Å; L488-P490 WeakPolarHBondContact O-CD 3.33Å; P490-T492 PolarHBondContact O-N 3.35Å; P490-T492 VanDerWaalsContact O-N 3.13Å
491D94.3Very high97.9Very high169 Ų16955.1 Ų55.190%0.90429%0.287SS*.THydrogen-bonded Turntrans58.322.8176.2-44.2-49.7000114.6
492T96.8Very high97.8Very high50 Ų5054.9 Ų54.931%0.30729%0.293SS..SBendtrans-141.5170.7175.4710000111.7L488 K489 P490 K494L488-T492 WeakPolarHBondContact CD2-O 3.21Å; K489-T492 WeakPolarHBondContact CB-OG1 3.21Å; K489-T492 HydrophobicContact CD-CG2 4.12Å; K489-T492 HydrophobicContact CG-CG2 4.42Å; K489-T492 PolarHBondContact O-N 3.44Å; K489-T492 PolarHBondContact O-OG1 2.97Å; P490-T492 PolarHBondContact O-N 3.35Å; P490-T492 VanDerWaalsContact O-N 3.13Å; T492-K494 VanDerWaalsContact C-N 3.31Å; T492-K494 PolarHBondContact OG1-N 3.48Å
493N97Very high97.8Very high52 Ų5257.7 Ų57.728%0.27831%0.31SS..SBendtrans-86.32.9168.368.9-20.1000113.5E512 V513 N514N493-E512 PolarHBondContact ND2-OE2 3.47Å; N493-E512 WeakPolarHBondContact O-CA 3.41Å; N493-V513 WeakPolarHBondContact CB-O 3.26Å; N493-V513 PolarHBondContact O-N 3.33Å; N493-N514 PolarHBondContact ND2-OD1 3.24Å; N493-N514 VanDerWaalsContact ND2-OD1 3.09Å
494K98.4Very high97.7Very high97 Ų9755.5 Ų55.542%0.42230%0.299SS..EExtended strand (participates in β ladder)trans-81.3134.4-169.1-63.8-171.4179.4-770112.1K489 T492 G511 E512K489-K494 HydrophobicContact CB-CB 4.33Å; K489-K494 PolarHBondContact N-O 3.13Å; T492-K494 VanDerWaalsContact C-N 3.31Å; T492-K494 PolarHBondContact OG1-N 3.48Å; K494-G511 CarbonylContact C-O 3.58Å; K494-G511 WeakPolarHBondContact CA-O 3.49Å; K494-E512 HydrophobicContact CG-CG 4.08Å; K494-E512 IonicContact NZ-OE1 3.14Å; K494-E512 PolarHBondContact NZ-OE1 3.42Å
495V98.6Very high97.7Very high5 Ų555.7 Ų55.73%0.0330%0.298CS..EExtended strand (participates in β ladder)trans-125.6136.3-175177.50000110.1L425 I486 R487 L488 E510 G511 V513 L518L425-V495 HydrophobicContact CD1-CG1 4.48Å; L425-V495 HydrophobicContact CD1-CG2 4.21Å; L425-V495 HydrophobicContact CD2-CG2 4.39Å; I486-V495 HydrophobicContact CG2-CG1 3.49Å; I486-V495 VanDerWaalsContact CG2-CG1 3.49Å; R487-V495 CarbonylContact O-C 3.58Å; R487-V495 WeakPolarHBondContact O-CA 3.11Å; L488-V495 HydrophobicContact CB-CG2 4.47Å; L488-V495 HydrophobicContact CD1-CG2 4.22Å; L488-V495 HydrophobicContact CG-CG2 4.38Å; V495-E510 WeakPolarHBondContact O-CA 3.29Å; V495-G511 PolarHBondContact N-O 3.49Å; V495-G511 PolarHBondContact O-N 3.26Å; V495-V513 HydrophobicContact CG2-CB 4.17Å; V495-V513 HydrophobicContact CG2-CG1 3.85Å; V495-L518 HydrophobicContact CB-CD1 3.77Å; V495-L518 HydrophobicContact CG1-CD1 3.87Å; V495-L518 HydrophobicContact CG1-CD2 4.37Å; V495-L518 HydrophobicContact CG2-CD1 3.88Å
496A98.6Very high97.7Very high26 Ų2654.8 Ų54.822%0.21530%0.3CS..EExtended strand (participates in β ladder)trans-113129.3166.200000109.3R487 E509 E510R487-A496 PolarHBondContact N-O 3.15Å; R487-A496 PolarHBondContact O-N 3.21Å; A496-E509 CarbonylContact C-O 3.57Å; A496-E509 WeakPolarHBondContact CA-O 3.45Å; A496-E510 HydrophobicContact CB-CG 4.41Å
497F98.8Very high97.7Very high0 Ų055 Ų550%030%0.301CS..EExtended strand (participates in β ladder)trans-116121.1-179.9-178.8-82.8000107.6F466 F468 I486 E509 I520 F543F466-F497 HydrophobicContact CD1-CD2 4.46Å; F466-F497 AromaticContact CD1-CE2 3.84Å; F466-F497 HydrophobicContact CD1-CE2 3.84Å; F466-F497 HydrophobicContact CD1-CZ 4.08Å; F466-F497 HydrophobicContact CD2-CZ 4.38Å; F466-F497 HydrophobicContact CE1-CD1 4.32Å; F466-F497 AromaticContact CE1-CD2 3.97Å; F466-F497 HydrophobicContact CE1-CD2 3.97Å; F466-F497 AromaticContact CE1-CE1 3.87Å; F466-F497 HydrophobicContact CE1-CE1 3.87Å; F466-F497 AromaticContact CE1-CE2 3.48Å; F466-F497 HydrophobicContact CE1-CE2 3.48Å; F466-F497 VanDerWaalsContact CE1-CE2 3.48Å; F466-F497 HydrophobicContact CE1-CG 4.36Å; F466-F497 AromaticContact CE1-CZ 3.42Å; F466-F497 HydrophobicContact CE1-CZ 3.42Å; F466-F497 VanDerWaalsContact CE1-CZ 3.42Å; F466-F497 HydrophobicContact CE2-CE1 4.31Å; F466-F497 HydrophobicContact CE2-CE2 4.47Å; F466-F497 AromaticContact CE2-CZ 3.77Å; F466-F497 HydrophobicContact CE2-CZ 3.77Å; F466-F497 HydrophobicContact CG-CE2 4.45Å; F466-F497 HydrophobicContact CZ-CD1 4.3Å; F466-F497 AromaticContact CZ-CE1 3.52Å; F466-F497 HydrophobicContact CZ-CE1 3.52Å; F466-F497 AromaticContact CZ-CE2 3.84Å; F466-F497 HydrophobicContact CZ-CE2 3.84Å; F466-F497 AromaticContact CZ-CZ 3.24Å; F466-F497 HydrophobicContact CZ-CZ 3.24Å; F468-F497 HydrophobicContact CE2-CE2 4.48Å; F468-F497 HydrophobicContact CE2-CZ 4.06Å; I486-F497 HydrophobicContact CB-CD2 4.46Å; I486-F497 HydrophobicContact CD1-CD2 4Å; I486-F497 HydrophobicContact CD1-CE2 3.99Å; I486-F497 HydrophobicContact CG1-CD2 3.74Å; I486-F497 HydrophobicContact CG1-CE2 3.99Å; I486-F497 HydrophobicContact CG2-CD2 4.3Å; F497-E509 HydrophobicContact CB-CB 4.32Å; F497-E509 PolarHBondContact N-O 3.45Å; F497-E509 PolarHBondContact O-N 3.33Å; F497-I520 HydrophobicContact CB-CD1 3.47Å; F497-I520 VanDerWaalsContact CB-CD1 3.47Å; F497-I520 HydrophobicContact CD1-CD1 3.95Å; F497-I520 HydrophobicContact CD2-CD1 3.93Å; F497-I520 HydrophobicContact CG-CD1 3.54Å; F497-F543 HydrophobicContact CE2-CE2 4.29Å; F497-F543 HydrophobicContact CE2-CZ 4.31Å
498V98.8Very high97.7Very high56 Ų5650.6 Ų50.634%0.33929%0.288SS..EExtended strand (participates in β ladder)trans-117.3122.5-175.8-1780000108.4F466 G484 F485 E507 V508F466-V498 WeakPolarHBondContact CE1-O 3.33Å; F466-V498 WeakPolarHBondContact CZ-O 3.44Å; G484-V498 VanDerWaalsContact CA-O 3.27Å; G484-V498 WeakPolarHBondContact CA-O 3.48Å; F485-V498 PolarHBondContact N-O 3.04Å; F485-V498 PolarHBondContact O-N 3.48Å; V498-E507 WeakPolarHBondContact CA-O 3.3Å; V498-V508 HydrophobicContact CG1-CG2 4.44Å; V498-V508 HydrophobicContact CG2-CG1 4.37Å; V498-V508 HydrophobicContact CG2-CG2 4.38Å
499S98.6Very high97.8Very high5 Ų550 Ų504%0.03529%0.285CS..EExtended strand (participates in β ladder)trans-123.3150.2-171.5101.90000112.7V506 E507S499-V506 WeakPolarHBondContact O-CA 3.28Å; S499-E507 PolarHBondContact N-O 2.98Å; S499-E507 PolarHBondContact O-N 3.37Å; S499-E507 WeakPolarHBondContact OG-CB 3.27Å; S499-E507 PolarHBondContact OG-OE2 3.31Å
500A98.6Very high97.9Very high43 Ų4349 Ų4936%0.35528%0.283SS..EExtended strand (participates in β ladder)trans-132.9123.8164.600000109.8E482 C483 V506E482-A500 WeakPolarHBondContact CA-O 3.39Å; C483-A500 PolarHBondContact N-O 3.46Å; C483-A500 VanDerWaalsContact N-O 3.16Å; C483-A500 PolarHBondContact O-N 2.89Å; A500-V506 HydrophobicContact CB-CG1 4Å
501Q98.3Very high98Very high31 Ų3146.7 Ų46.715%0.14527%0.272CS..EExtended strand (participates in β ladder)trans-104.7148.7-174.8-62.5-179.622.700112.4H480 R481 E482 T503 G504 V505 E507H480-Q501 VanDerWaalsContact NE2-CD 3.27Å; H480-Q501 PolarHBondContact NE2-OE1 3.35Å; R481-Q501 CarbonylContact O-C 3.53Å; R481-Q501 WeakPolarHBondContact O-CA 3.48Å; E482-Q501 HydrophobicContact CB-CG 4.47Å; E482-Q501 HydrophobicContact CG-CG 3.87Å; E482-Q501 WeakPolarHBondContact OE2-CG 3.39Å; Q501-T503 WeakPolarHBondContact CB-OG1 3.47Å; Q501-T503 PolarHBondContact O-N 3.29Å; Q501-T503 PolarHBondContact OE1-OG1 2.87Å; Q501-T503 VanDerWaalsContact OE1-OG1 3.12Å; Q501-G504 PolarHBondContact O-N 3.33Å; Q501-V505 HydrophobicContact CB-CB 4.5Å; Q501-V505 PolarHBondContact N-O 3.3Å; Q501-E507 PolarHBondContact NE2-OE1 3.02Å; Q501-E507 PolarHBondContact NE2-OE2 3.3Å
502N97.8Very high98.2Very high89 Ų8941.7 Ų41.748%0.47624%0.244SC..THydrogen-bonded Turntrans-67.5-5175.374.1-32.3000114.8M479 H480 R481 G504M479-N502 PolarHBondContact O-ND2 3.43Å; H480-N502 WeakPolarHBondContact CA-OD1 3.35Å; R481-N502 HydrophobicContact CB-CB 4.15Å; R481-N502 PolarHBondContact N-OD1 2.94Å; R481-N502 PolarHBondContact O-N 3.22Å; R481-N502 PolarHBondContact O-OD1 2.88Å; N502-G504 VanDerWaalsContact C-N 3.27Å
503T96.7Very high98.3Very high65 Ų6539.8 Ų39.840%0.39923%0.232SC..THydrogen-bonded Turntrans-76.1-11169.651.80000113.3Q501Q501-T503 WeakPolarHBondContact CB-OG1 3.47Å; Q501-T503 PolarHBondContact O-N 3.29Å; Q501-T503 PolarHBondContact OE1-OG1 2.87Å; Q501-T503 VanDerWaalsContact OE1-OG1 3.12Å
504G97.3Very high98.3Very high21 Ų2142 Ų4222%0.21624%0.244CC..SBendtrans83.326.7-17300000113.5Q501 N502 R527 I528Q501-G504 PolarHBondContact O-N 3.33Å; N502-G504 VanDerWaalsContact C-N 3.27Å; G504-R527 WeakPolarHBondContact O-CA 3.49Å; G504-I528 PolarHBondContact O-N 2.92Å
505V97.9Very high98.2Very high20 Ų2040.5 Ų40.512%0.12126%0.255CS..EExtended strand (participates in β ladder)trans-110.6141.6174.8-176.70000108.9Q501 E507 I525 A526 R527Q501-V505 HydrophobicContact CB-CB 4.5Å; Q501-V505 PolarHBondContact N-O 3.3Å; V505-E507 HydrophobicContact CG1-CG 3.94Å; V505-I525 HydrophobicContact CG1-CG2 3.64Å; V505-A526 WeakPolarHBondContact CA-O 3.06Å; V505-R527 HydrophobicContact CG2-CB 4.31Å
506V98.6Very high98.2Very high76 Ų7645.1 Ų45.146%0.46128%0.277SS..EExtended strand (participates in β ladder)trans-125.7140.4169.8-61.10000109.4S499 A500 A526S499-V506 WeakPolarHBondContact O-CA 3.28Å; A500-V506 HydrophobicContact CB-CG1 4Å; V506-A526 HydrophobicContact CG2-CB 3.84Å; V506-A526 PolarHBondContact N-O 3.33Å; V506-A526 PolarHBondContact O-N 3.06Å
507E98.4Very high98.2Very high4 Ų446.6 Ų46.62%0.01928%0.279CS..EExtended strand (participates in β ladder)trans-133.6142.8-170.1-54.8167.3149.800110V498 S499 Q501 V505 I525 R541V498-E507 WeakPolarHBondContact CA-O 3.3Å; S499-E507 PolarHBondContact N-O 2.98Å; S499-E507 PolarHBondContact O-N 3.37Å; S499-E507 WeakPolarHBondContact OG-CB 3.27Å; S499-E507 PolarHBondContact OG-OE2 3.31Å; Q501-E507 PolarHBondContact NE2-OE1 3.02Å; Q501-E507 PolarHBondContact NE2-OE2 3.3Å; V505-E507 HydrophobicContact CG1-CG 3.94Å; E507-I525 HydrophobicContact CG-CG1 4.32Å; E507-I525 HydrophobicContact CG-CG2 4.28Å; E507-R541 IonicContact OE2-CZ 3.16Å; E507-R541 IonicContact OE2-NH2 3.23Å; E507-R541 PolarHBondContact OE2-NH2 3.5Å
508V98.8Very high98.2Very high42 Ų4246.6 Ų46.626%0.25528%0.279SS..EExtended strand (participates in β ladder)trans-120.8119.7163.7-177.10000106.7V498 H523 S524V498-V508 HydrophobicContact CG1-CG2 4.44Å; V498-V508 HydrophobicContact CG2-CG1 4.37Å; V498-V508 HydrophobicContact CG2-CG2 4.38Å; V508-H523 PolarHBondContact O-N 2.93Å; V508-S524 WeakPolarHBondContact CB-OG 3.38Å; V508-S524 PolarHBondContact N-O 2.8Å; V508-S524 PolarHBondContact O-N 2.86Å; V508-S524 VanDerWaalsContact O-N 3.11Å
509E98.8Very high98.2Very high0 Ų046.4 Ų46.40%028%0.279CS..EExtended strand (participates in β ladder)trans-117.5137.2179.5-62.7171.1-106.700109.2A496 F497 I520 A521 I539 R541A496-E509 CarbonylContact C-O 3.57Å; A496-E509 WeakPolarHBondContact CA-O 3.45Å; F497-E509 HydrophobicContact CB-CB 4.32Å; F497-E509 PolarHBondContact N-O 3.45Å; F497-E509 PolarHBondContact O-N 3.33Å; E509-I520 HydrophobicContact CB-CB 4.14Å; E509-I520 HydrophobicContact CB-CD1 4.01Å; E509-I520 HydrophobicContact CB-CG1 4.28Å; E509-A521 CarbonylContact C-O 3.46Å; E509-A521 WeakPolarHBondContact CA-O 3.43Å; E509-I539 HydrophobicContact CG-CG2 4.02Å; E509-R541 WeakPolarHBondContact OE1-CD 3.29Å; E509-R541 IonicContact OE1-CZ 3.78Å; E509-R541 IonicContact OE1-NE 2.83Å; E509-R541 PolarHBondContact OE1-NE 3.18Å; E509-R541 IonicContact OE1-NH2 3.88Å; E509-R541 PolarHBondContact OE1-NH2 3.22Å; E509-R541 VanDerWaalsContact OE2-CD 3.31Å; E509-R541 WeakPolarHBondContact OE2-CD 3.28Å; E509-R541 VanDerWaalsContact OE2-CG 3.26Å; E509-R541 WeakPolarHBondContact OE2-CG 3.46Å; E509-R541 IonicContact OE2-NE 2.77Å; E509-R541 PolarHBondContact OE2-NE 2.83Å
510E98.8Very high98.2Very high106 Ų10646.5 Ų46.550%0.49528%0.279SS..EExtended strand (participates in β ladder)trans-123152.3179.2-65.1-167.2172.100110.9V495 A496 I520 A521 H523V495-E510 WeakPolarHBondContact O-CA 3.29Å; A496-E510 HydrophobicContact CB-CG 4.41Å; E510-I520 WeakPolarHBondContact O-CA 3.42Å; E510-A521 PolarHBondContact N-O 3.49Å; E510-A521 PolarHBondContact O-N 3.36Å; E510-H523 HydrophobicContact CG-CB 4.2Å
511G98.6Very high98.2Very high24 Ų2446.6 Ų46.625%0.24728%0.28CS..EExtended strand (participates in β ladder)trans170.7-148.8179.700000112.3K494 V495 C519K494-G511 CarbonylContact C-O 3.58Å; K494-G511 WeakPolarHBondContact CA-O 3.49Å; V495-G511 PolarHBondContact N-O 3.49Å; V495-G511 PolarHBondContact O-N 3.26Å; G511-C519 CarbonylContact C-O 3.57Å; G511-C519 VanDerWaalsContact CA-O 3.32Å; G511-C519 WeakPolarHBondContact CA-O 3.13Å
512E98.4Very high98.2Very high64 Ų6446.5 Ų46.530%0.29928%0.283SS..EExtended strand (participates in β ladder)trans-142.7143.8-167.5-64.5-173.3-175.800112.9N493 K494 C519N493-E512 PolarHBondContact ND2-OE2 3.47Å; N493-E512 WeakPolarHBondContact O-CA 3.41Å; K494-E512 HydrophobicContact CG-CG 4.08Å; K494-E512 IonicContact NZ-OE1 3.14Å; K494-E512 PolarHBondContact NZ-OE1 3.42Å; E512-C519 PolarHBondContact N-O 3.25Å; E512-C519 PolarHBondContact O-N 2.99Å; E512-C519 VanDerWaalsContact O-N 3.07Å
513V98.3Very high98.2Very high9 Ų948.7 Ų48.76%0.05529%0.29CS..EExtended strand (participates in β ladder)trans-101.1121.5170.259.50000110.7P424 L425 W427 L488 N493 V495 E517 L518P424-V513 HydrophobicContact CB-CG1 4.12Å; L425-V513 HydrophobicContact CD2-CB 3.97Å; L425-V513 HydrophobicContact CD2-CG1 4.14Å; L425-V513 HydrophobicContact CD2-CG2 3.9Å; W427-V513 HydrophobicContact CZ2-CG2 4.14Å; L488-V513 HydrophobicContact CD1-CG1 3.83Å; N493-V513 WeakPolarHBondContact CB-O 3.26Å; N493-V513 PolarHBondContact O-N 3.33Å; V495-V513 HydrophobicContact CG2-CB 4.17Å; V495-V513 HydrophobicContact CG2-CG1 3.85Å; V513-E517 CarbonylContact C-O 3.53Å; V513-E517 WeakPolarHBondContact CA-O 3.42Å; V513-L518 HydrophobicContact CB-CB 4.46Å; V513-L518 HydrophobicContact CB-CD1 4.2Å
514N97.5Very high98.3Very high100 Ų10048.3 Ų48.354%0.53529%0.29SS..EExtended strand (participates in β ladder)trans-124.9102.7-179.1-66.9-56.3000108.9N493 Q516 E517N493-N514 PolarHBondContact ND2-OD1 3.24Å; N493-N514 VanDerWaalsContact ND2-OD1 3.09Å; N514-Q516 PolarHBondContact O-N 3.33Å; N514-E517 PolarHBondContact N-O 3.1Å; N514-E517 PolarHBondContact O-N 2.98Å
515G96.2Very high98.3Very high64 Ų6448.9 Ų48.966%0.6629%0.288SS*.THydrogen-bonded Turntrans65.9-118-171.500000111.7W427W427-G515 PolarHBondContact NE1-O 2.74Å
516Q97.9Very high98.3Very high103 Ų10350.4 Ų50.448%0.48130%0.303SS..THydrogen-bonded Turntrans-106.228177.7-64.2-179.8-13.200112.5W427 N514 R544 L545W427-Q516 HydrophobicContact CB-CG 4.33Å; W427-Q516 HydrophobicContact CD2-CB 4.27Å; W427-Q516 HydrophobicContact CG-CB 4.35Å; W427-Q516 HydrophobicContact CG-CG 4.13Å; W427-Q516 WeakPolarHBondContact CH2-O 3.46Å; N514-Q516 PolarHBondContact O-N 3.33Å; Q516-R544 CarbonylContact O-C 3.25Å; Q516-R544 WeakPolarHBondContact O-CA 3.32Å; Q516-L545 HydrophobicContact CB-CB 3.98Å; Q516-L545 PolarHBondContact O-N 2.83Å
517E98.6Very high98.3Very high56 Ų5650.5 Ų50.526%0.26230%0.295SS..EExtended strand (participates in β ladder)trans-128.3131176.3-170.7175.8106.300110.2V513 N514 K542 F543 R544V513-E517 CarbonylContact C-O 3.53Å; V513-E517 WeakPolarHBondContact CA-O 3.42Å; N514-E517 PolarHBondContact N-O 3.1Å; N514-E517 PolarHBondContact O-N 2.98Å; E517-K542 HydrophobicContact CG-CG 4.48Å; E517-K542 WeakPolarHBondContact OE1-CE 3.43Å; E517-K542 IonicContact OE1-NZ 2.68Å; E517-K542 PolarHBondContact OE1-NZ 2.99Å; E517-K542 WeakPolarHBondContact OE2-CE 3.3Å; E517-K542 IonicContact OE2-NZ 3.19Å; E517-K542 PolarHBondContact OE2-NZ 3.38Å; E517-F543 CarbonylContact C-O 3.51Å; E517-F543 WeakPolarHBondContact CA-O 3.21Å; E517-R544 HydrophobicContact CG-CB 4.37Å
518L98.7Very high98.3Very high0 Ų053.6 Ų53.60%031%0.311CS..EExtended strand (participates in β ladder)trans-120118.4176.9166.564.4000108.5L425 W427 M428 V495 V513 I520 K542 F543L425-L518 HydrophobicContact CD2-CD2 4.14Å; W427-L518 HydrophobicContact CH2-CB 4.17Å; W427-L518 HydrophobicContact CZ2-CB 4.05Å; M428-L518 HydrophobicContact CE-CD2 4.16Å; M428-L518 HydrophobicContact SD-CD2 3.89Å; V495-L518 HydrophobicContact CB-CD1 3.77Å; V495-L518 HydrophobicContact CG1-CD1 3.87Å; V495-L518 HydrophobicContact CG1-CD2 4.37Å; V495-L518 HydrophobicContact CG2-CD1 3.88Å; V513-L518 HydrophobicContact CB-CB 4.46Å; V513-L518 HydrophobicContact CB-CD1 4.2Å; L518-I520 HydrophobicContact CD1-CG2 3.68Å; L518-I520 HydrophobicContact CG-CG2 4.19Å; L518-K542 WeakPolarHBondContact O-CA 3.47Å; L518-F543 HydrophobicContact CB-CB 4.3Å; L518-F543 HydrophobicContact CD2-CD2 4.17Å; L518-F543 HydrophobicContact CG-CD2 4.46Å; L518-F543 PolarHBondContact N-O 3.12Å; L518-F543 PolarHBondContact O-N 2.8Å
519C98.8Very high98.3Very high52 Ų5257.7 Ų57.735%0.35134%0.342SS..EExtended strand (participates in β ladder)trans-114.5126.5175.2-66.80000109.6G511 E512G511-C519 CarbonylContact C-O 3.57Å; G511-C519 VanDerWaalsContact CA-O 3.32Å; G511-C519 WeakPolarHBondContact CA-O 3.13Å; E512-C519 PolarHBondContact N-O 3.25Å; E512-C519 PolarHBondContact O-N 2.99Å; E512-C519 VanDerWaalsContact O-N 3.07Å
520I98.8Very high98.1Very high7 Ų765.8 Ų65.84%0.03638%0.377CS..EExtended strand (participates in β ladder)trans-137.4153.3-17855.6175.1000111.6F497 E509 E510 L518 T540 R541 F543F497-I520 HydrophobicContact CB-CD1 3.47Å; F497-I520 VanDerWaalsContact CB-CD1 3.47Å; F497-I520 HydrophobicContact CD1-CD1 3.95Å; F497-I520 HydrophobicContact CD2-CD1 3.93Å; F497-I520 HydrophobicContact CG-CD1 3.54Å; E509-I520 HydrophobicContact CB-CB 4.14Å; E509-I520 HydrophobicContact CB-CD1 4.01Å; E509-I520 HydrophobicContact CB-CG1 4.28Å; E510-I520 WeakPolarHBondContact O-CA 3.42Å; L518-I520 HydrophobicContact CD1-CG2 3.68Å; L518-I520 HydrophobicContact CG-CG2 4.19Å; I520-T540 WeakPolarHBondContact O-CA 3.33Å; I520-R541 HydrophobicContact CD1-CB 4.04Å; I520-R541 HydrophobicContact CG1-CB 3.78Å; I520-R541 WeakPolarHBondContact CG1-O 3.42Å; I520-R541 PolarHBondContact N-O 3.46Å; I520-R541 PolarHBondContact O-N 3.23Å; I520-F543 HydrophobicContact CD1-CE2 4.36Å
521A98.8Very high98Very high45 Ų4561.4 Ų61.437%0.37236%0.359SS..EExtended strand (participates in β ladder)trans-140.4147.8179.600000111.3E509 E510 H523 T540E509-A521 CarbonylContact C-O 3.46Å; E509-A521 WeakPolarHBondContact CA-O 3.43Å; E510-A521 PolarHBondContact N-O 3.49Å; E510-A521 PolarHBondContact O-N 3.36Å; A521-H523 PolarHBondContact O-N 2.78Å; A521-T540 HydrophobicContact CB-CG2 3.76Å
522S98.4Very high97.7Very high30 Ų3069.1 Ų69.121%0.2139%0.386CS..EExtended strand (participates in β ladder)trans-59117.7-178.655.90000113.2Q538 I539S522-Q538 WeakPolarHBondContact OG-CA 3.28Å; S522-I539 PolarHBondContact N-O 2.74Å; S522-I539 PolarHBondContact OG-N 2.87Å; S522-I539 VanDerWaalsContact OG-N 3.11Å; S522-I539 PolarHBondContact OG-O 2.85Å
523H98.3Very high97.5Very high134 Ų13473 Ų7362%0.6240%0.404SS*.EExtended strand (participates in β ladder)trans-84-40.9164.8-178.283.4000111V508 E510 A521V508-H523 PolarHBondContact O-N 2.93Å; E510-H523 HydrophobicContact CG-CB 4.2Å; A521-H523 PolarHBondContact O-N 2.78Å
524S98.2Very high97.4Very high57 Ų5775.3 Ų75.340%0.39942%0.419SS..EExtended strand (participates in β ladder)trans-148.1139.4175.866.70000112.2V508V508-S524 WeakPolarHBondContact CB-OG 3.38Å; V508-S524 PolarHBondContact N-O 2.8Å; V508-S524 PolarHBondContact O-N 2.86Å; V508-S524 VanDerWaalsContact O-N 3.11Å
525I98.4Very high97.3Very high33 Ų3372.8 Ų72.817%0.16940%0.404CS..EExtended strand (participates in β ladder)trans-124.9130.4172-55.4-177.6000107.9V505 E507 V536 I539V505-I525 HydrophobicContact CG1-CG2 3.64Å; E507-I525 HydrophobicContact CG-CG1 4.32Å; E507-I525 HydrophobicContact CG-CG2 4.28Å; I525-V536 HydrophobicContact CD1-CG1 3.97Å; I525-I539 HydrophobicContact CD1-CG2 4.01Å
526A98.1Very high97.3Very high53 Ų5371.3 Ų71.344%0.43838%0.382SS..EExtended strand (participates in β ladder)trans-127.3154.3172.100000110.5V505 V506V505-A526 WeakPolarHBondContact CA-O 3.06Å; V506-A526 HydrophobicContact CG2-CB 3.84Å; V506-A526 PolarHBondContact N-O 3.33Å; V506-A526 PolarHBondContact O-N 3.06Å
527R98.2Very high97.3Very high77 Ų7770.2 Ų70.229%0.29138%0.377SS..EExtended strand (participates in β ladder)trans-146150.3-170.164.3-166.775.2130-0.7111.8G504 V505 A531 H535 V536 E537G504-R527 WeakPolarHBondContact O-CA 3.49Å; V505-R527 HydrophobicContact CG2-CB 4.31Å; R527-A531 HydrophobicContact CB-CB 4Å; R527-A531 HydrophobicContact CG-CB 4.34Å; R527-H535 PolarHBondContact NH1-CD2 3.33Å; R527-V536 PolarHBondContact NH2-O 3.13Å; R527-E537 IonicContact CZ-OE1 3.31Å; R527-E537 IonicContact CZ-OE2 2.66Å; R527-E537 IonicContact NH1-OE1 2.74Å; R527-E537 PolarHBondContact NH1-OE1 2.91Å; R527-E537 IonicContact NH1-OE2 3.29Å; R527-E537 PolarHBondContact NH1-OE2 2.93Å; R527-E537 IonicContact NH2-OE1 3.41Å; R527-E537 PolarHBondContact NH2-OE1 3.08Å; R527-E537 VanDerWaalsContact NH2-OE1 3.14Å; R527-E537 IonicContact NH2-OE2 2.7Å; R527-E537 PolarHBondContact NH2-OE2 3.42Å
528I98.1Very high97.3Very high69 Ų6972.6 Ų72.635%0.35439%0.388SS..  trans-64.1152.9172.361.4176.3000111.3G504 F530 A531G504-I528 PolarHBondContact O-N 2.92Å; I528-F530 HydrophobicContact CD1-CD1 4.44Å; I528-F530 HydrophobicContact CD1-CD2 3.91Å; I528-F530 HydrophobicContact CD1-CE1 4.16Å; I528-F530 HydrophobicContact CD1-CE2 3.59Å; I528-F530 HydrophobicContact CD1-CG 4.33Å; I528-F530 HydrophobicContact CD1-CZ 3.73Å; I528-F530 PolarHBondContact O-N 3.24Å; I528-A531 HydrophobicContact CG1-CB 3.99Å; I528-A531 VanDerWaalsContact O-CB 3.28Å; I528-A531 WeakPolarHBondContact O-CB 3.26Å; I528-A531 PolarHBondContact O-N 2.78Å
529S97.7Very high97.3Very high129 Ų12973 Ų7390%0.90239%0.39SS*.THydrogen-bonded Turntrans-63.4-14.7-175.353.50000115.5
530F96.4Very high97.3Very high169 Ų16972.6 Ų72.674%0.74139%0.387SS*.THydrogen-bonded Turntrans-11925.9175.759.8-87.9000112.5I528I528-F530 HydrophobicContact CD1-CD1 4.44Å; I528-F530 HydrophobicContact CD1-CD2 3.91Å; I528-F530 HydrophobicContact CD1-CE1 4.16Å; I528-F530 HydrophobicContact CD1-CE2 3.59Å; I528-F530 HydrophobicContact CD1-CG 4.33Å; I528-F530 HydrophobicContact CD1-CZ 3.73Å; I528-F530 PolarHBondContact O-N 3.24Å
531A95.6Very high97.3Very high15 Ų1572.7 Ų72.712%0.12439%0.386CS..PPolyproline II helixtrans-59.8145.1171.300000110.2R527 I528 H535R527-A531 HydrophobicContact CB-CB 4Å; R527-A531 HydrophobicContact CG-CB 4.34Å; I528-A531 HydrophobicContact CG1-CB 3.99Å; I528-A531 VanDerWaalsContact O-CB 3.28Å; I528-A531 WeakPolarHBondContact O-CB 3.26Å; I528-A531 PolarHBondContact O-N 2.78Å; A531-H535 PolarHBondContact O-CE1 2.98Å
532K93.4Very high97.3Very high186 Ų18674.4 Ų74.481%0.80939%0.386SS*.PPolyproline II helixtrans-71.1144.7-176.8-160.1-159165.4-166.70111.2H535K532-H535 PolarHBondContact O-ND1 3.14Å
533E93.8Very high97.3Very high144 Ų14473 Ų7367%0.67338%0.376SS*.SBendtrans-85.3156.2166.9-74.8179.7-130.700113
534P95.2Very high97.3Very high58 Ų5871.6 Ų71.638%0.37737%0.365SS..SBendcis-71.5144.7-9.232.4-35.7000110.8T559P534-T559 HydrophobicContact CG-CG2 4.37Å
535H96.3Very high97.3Very high47 Ų4770.3 Ų70.322%0.21835%0.353CS..PPolyproline II helixtrans-78.4147.3-178.4-57.6-33.5000112R527 A531 K532 E537 T559 T560R527-H535 PolarHBondContact NH1-CD2 3.33Å; A531-H535 PolarHBondContact O-CE1 2.98Å; K532-H535 PolarHBondContact O-ND1 3.14Å; H535-E537 WeakPolarHBondContact CB-OE1 3.33Å; H535-T559 WeakPolarHBondContact O-CA 3.22Å; H535-T559 WeakPolarHBondContact O-CB 3.44Å; H535-T559 WeakPolarHBondContact O-CG2 3.45Å; H535-T560 PolarHBondContact O-N 3.5Å
536V96.6Very high97.2Very high34 Ų3470 Ų7021%0.20635%0.352CS..EExtended strand (participates in β ladder)trans-78.9120.9169.8178.60000109I525 R527 Q538 I539 M557 T559I525-V536 HydrophobicContact CD1-CG1 3.97Å; R527-V536 PolarHBondContact NH2-O 3.13Å; V536-Q538 WeakPolarHBondContact CG1-O 3.29Å; V536-I539 HydrophobicContact CG1-CB 4.41Å; V536-M557 HydrophobicContact CG1-CB 4.1Å; V536-M557 HydrophobicContact CG2-SD 3.85Å; V536-T559 HydrophobicContact CG2-CG2 4.46Å
537E97.5Very high97.1Very high79 Ų7973.8 Ų73.837%0.36938%0.375SS..EExtended strand (participates in β ladder)trans-103.9-23.3179.9-58.8-54.9153.500112.4R527 H535 A558 T560R527-E537 IonicContact CZ-OE1 3.31Å; R527-E537 IonicContact CZ-OE2 2.66Å; R527-E537 IonicContact NH1-OE1 2.74Å; R527-E537 PolarHBondContact NH1-OE1 2.91Å; R527-E537 IonicContact NH1-OE2 3.29Å; R527-E537 PolarHBondContact NH1-OE2 2.93Å; R527-E537 IonicContact NH2-OE1 3.41Å; R527-E537 PolarHBondContact NH2-OE1 3.08Å; R527-E537 VanDerWaalsContact NH2-OE1 3.14Å; R527-E537 IonicContact NH2-OE2 2.7Å; R527-E537 PolarHBondContact NH2-OE2 3.42Å; H535-E537 WeakPolarHBondContact CB-OE1 3.33Å; E537-A558 PolarHBondContact N-O 2.78Å; E537-T560 HydrophobicContact CG-CG2 3.8Å; E537-T560 VanDerWaalsContact OE1-CG2 3.31Å; E537-T560 WeakPolarHBondContact OE1-CG2 3.48Å
538Q98.2Very high96.9Very high106 Ų10676.6 Ų76.650%0.49539%0.392SS..EExtended strand (participates in β ladder)trans-145144.9170.3-60.9179.3-10.400110.2S522 V536 M557 A558 M564S522-Q538 WeakPolarHBondContact OG-CA 3.28Å; V536-Q538 WeakPolarHBondContact CG1-O 3.29Å; Q538-M557 CarbonylContact O-C 3.58Å; Q538-M557 VanDerWaalsContact O-CA 3.28Å; Q538-M557 WeakPolarHBondContact O-CA 3.49Å; Q538-A558 HydrophobicContact CB-CB 4.11Å; Q538-A558 PolarHBondContact N-O 2.85Å; Q538-A558 PolarHBondContact O-N 3.12Å; Q538-M564 HydrophobicContact CB-CE 3.47Å; Q538-M564 VanDerWaalsContact CB-CE 3.47Å
539I98.4Very high96.8Very high9 Ų975.1 Ų75.15%0.04639%0.394CS..EExtended strand (participates in β ladder)trans-130.9145.8171.4-175.4166.9000109.3E509 S522 I525 V536 R541 V555 S556E509-I539 HydrophobicContact CG-CG2 4.02Å; S522-I539 PolarHBondContact N-O 2.74Å; S522-I539 PolarHBondContact OG-N 2.87Å; S522-I539 VanDerWaalsContact OG-N 3.11Å; S522-I539 PolarHBondContact OG-O 2.85Å; I525-I539 HydrophobicContact CD1-CG2 4.01Å; V536-I539 HydrophobicContact CG1-CB 4.41Å; I539-R541 HydrophobicContact CD1-CG 4.48Å; I539-R541 HydrophobicContact CG1-CG 4.36Å; I539-V555 HydrophobicContact CD1-CG1 3.68Å; I539-V555 HydrophobicContact CG1-CG1 3.78Å; I539-S556 CarbonylContact C-O 3.48Å; I539-S556 WeakPolarHBondContact CA-O 3.21Å
540T98.7Very high96.8Very high44 Ų4471.9 Ų71.927%0.2736%0.364SS..EExtended strand (participates in β ladder)trans-132.3142.5166.166.70000110I520 A521 V555 S556 M564I520-T540 WeakPolarHBondContact O-CA 3.33Å; A521-T540 HydrophobicContact CB-CG2 3.76Å; T540-V555 WeakPolarHBondContact O-CA 3.17Å; T540-S556 PolarHBondContact N-O 3.08Å; T540-S556 PolarHBondContact O-N 2.74Å; T540-M564 HydrophobicContact CG2-CE 3.91Å; T540-M564 HydrophobicContact CG2-SD 4.26Å
541R98.6Very high96.9Very high8 Ų863.9 Ų63.93%0.0333%0.328CS..EExtended strand (participates in β ladder)trans-128.2138.8178.1-55.1172.9-168.5-134.62.3110E482 E507 E509 I520 I539 F543 T554 V555E482-R541 VanDerWaalsContact CD-NH1 3.35Å; E482-R541 VanDerWaalsContact CD-NH2 3.32Å; E482-R541 IonicContact OE1-CZ 3.45Å; E482-R541 IonicContact OE1-NH1 3.76Å; E482-R541 PolarHBondContact OE1-NH1 3.02Å; E482-R541 IonicContact OE1-NH2 2.74Å; E482-R541 PolarHBondContact OE1-NH2 3.19Å; E482-R541 IonicContact OE2-CZ 3.44Å; E482-R541 IonicContact OE2-NH1 2.72Å; E482-R541 PolarHBondContact OE2-NH1 3.47Å; E482-R541 IonicContact OE2-NH2 3.68Å; E482-R541 PolarHBondContact OE2-NH2 2.83Å; E507-R541 IonicContact OE2-CZ 3.16Å; E507-R541 IonicContact OE2-NH2 3.23Å; E507-R541 PolarHBondContact OE2-NH2 3.5Å; E509-R541 WeakPolarHBondContact OE1-CD 3.29Å; E509-R541 IonicContact OE1-CZ 3.78Å; E509-R541 IonicContact OE1-NE 2.83Å; E509-R541 PolarHBondContact OE1-NE 3.18Å; E509-R541 IonicContact OE1-NH2 3.88Å; E509-R541 PolarHBondContact OE1-NH2 3.22Å; E509-R541 VanDerWaalsContact OE2-CD 3.31Å; E509-R541 WeakPolarHBondContact OE2-CD 3.28Å; E509-R541 VanDerWaalsContact OE2-CG 3.26Å; E509-R541 WeakPolarHBondContact OE2-CG 3.46Å; E509-R541 IonicContact OE2-NE 2.77Å; E509-R541 PolarHBondContact OE2-NE 2.83Å; I520-R541 HydrophobicContact CD1-CB 4.04Å; I520-R541 HydrophobicContact CG1-CB 3.78Å; I520-R541 WeakPolarHBondContact CG1-O 3.42Å; I520-R541 PolarHBondContact N-O 3.46Å; I520-R541 PolarHBondContact O-N 3.23Å; I539-R541 HydrophobicContact CD1-CG 4.48Å; I539-R541 HydrophobicContact CG1-CG 4.36Å; R541-F543 HydrophobicContact CB-CD2 4.46Å; R541-F543 HydrophobicContact CB-CE2 3.94Å; R541-T554 WeakPolarHBondContact CA-O 3.33Å; R541-V555 HydrophobicContact CG-CG1 4.26Å; R541-V555 HydrophobicContact CG-CG2 4.25Å
542K98.8Very high97Very high82 Ų8264.4 Ų64.436%0.35733%0.328SS..EExtended strand (participates in β ladder)trans-125.6115.6172.6174.3165170.7136.60108.7E517 L518 Q553 T554E517-K542 HydrophobicContact CG-CG 4.48Å; E517-K542 WeakPolarHBondContact OE1-CE 3.43Å; E517-K542 IonicContact OE1-NZ 2.68Å; E517-K542 PolarHBondContact OE1-NZ 2.99Å; E517-K542 WeakPolarHBondContact OE2-CE 3.3Å; E517-K542 IonicContact OE2-NZ 3.19Å; E517-K542 PolarHBondContact OE2-NZ 3.38Å; L518-K542 WeakPolarHBondContact O-CA 3.47Å; K542-Q553 WeakPolarHBondContact O-CA 3.41Å; K542-T554 PolarHBondContact N-O 3.16Å; K542-T554 PolarHBondContact O-N 3.04Å
543F98.8Very high97.3Very high0 Ų056 Ų560%029%0.292CS..EExtended strand (participates in β ladder)trans-103.7142.5172.3-64-90.4000109.8W427 M428 F468 F497 E517 L518 I520 R541 E552 Q553W427-F543 HydrophobicContact CH2-CB 4.04Å; W427-F543 HydrophobicContact CZ3-CB 4.47Å; M428-F543 HydrophobicContact CE-CB 3.96Å; M428-F543 HydrophobicContact CE-CD1 3.82Å; M428-F543 HydrophobicContact CE-CD2 4.15Å; M428-F543 HydrophobicContact CE-CE1 4.31Å; M428-F543 HydrophobicContact CE-CG 3.72Å; F468-F543 AromaticContact CE1-CE1 3.96Å; F468-F543 HydrophobicContact CE1-CE1 3.96Å; F468-F543 HydrophobicContact CE1-CZ 4.34Å; F468-F543 AromaticContact CZ-CE1 3.71Å; F468-F543 HydrophobicContact CZ-CE1 3.71Å; F468-F543 AromaticContact CZ-CZ 3.77Å; F468-F543 HydrophobicContact CZ-CZ 3.77Å; F497-F543 HydrophobicContact CE2-CE2 4.29Å; F497-F543 HydrophobicContact CE2-CZ 4.31Å; E517-F543 CarbonylContact C-O 3.51Å; E517-F543 WeakPolarHBondContact CA-O 3.21Å; L518-F543 HydrophobicContact CB-CB 4.3Å; L518-F543 HydrophobicContact CD2-CD2 4.17Å; L518-F543 HydrophobicContact CG-CD2 4.46Å; L518-F543 PolarHBondContact N-O 3.12Å; L518-F543 PolarHBondContact O-N 2.8Å; I520-F543 HydrophobicContact CD1-CE2 4.36Å; R541-F543 HydrophobicContact CB-CD2 4.46Å; R541-F543 HydrophobicContact CB-CE2 3.94Å; F543-E552 CarbonylContact C-O 3.51Å; F543-E552 VanDerWaalsContact CA-O 3.27Å; F543-E552 WeakPolarHBondContact CA-O 3.47Å; F543-Q553 HydrophobicContact CD1-CB 4.01Å; F543-Q553 HydrophobicContact CD1-CG 4.11Å; F543-Q553 HydrophobicContact CE1-CB 4.03Å; F543-Q553 VanDerWaalsContact CE1-CD 3.43Å; F543-Q553 HydrophobicContact CE1-CG 3.77Å; F543-Q553 HydrophobicContact CZ-CG 4.18Å
544R98.5Very high97.5Very high104 Ų10450.7 Ų50.739%0.39227%0.269SS..EExtended strand (participates in β ladder)trans-147.8136.9177.3177.6170.165.7-174.54.6111.3Q516 E517 L551 E552Q516-R544 CarbonylContact O-C 3.25Å; Q516-R544 WeakPolarHBondContact O-CA 3.32Å; E517-R544 HydrophobicContact CG-CB 4.37Å; R544-L551 CarbonylContact O-C 3.56Å; R544-L551 WeakPolarHBondContact O-CA 3.43Å; R544-E552 HydrophobicContact CB-CB 4.49Å; R544-E552 IonicContact CZ-OE2 2.69Å; R544-E552 PolarHBondContact N-O 3.01Å; R544-E552 IonicContact NE-OE2 3.78Å; R544-E552 PolarHBondContact NE-OE2 2.94Å; R544-E552 IonicContact NH2-OE2 2.63Å; R544-E552 PolarHBondContact NH2-OE2 2.76Å; R544-E552 PolarHBondContact O-N 3.39Å
545L98.4Very high97.7Very high31 Ų3148.3 Ų48.316%0.16225%0.254CS..EExtended strand (participates in β ladder)trans-85.7126.3158-160.475.1000108.5W427 W432 Q516W427-L545 HydrophobicContact CB-CD2 4.36Å; W427-L545 HydrophobicContact CE3-CB 3.84Å; W427-L545 HydrophobicContact CZ3-CB 4.37Å; W432-L545 HydrophobicContact CH2-CD1 3.53Å; W432-L545 HydrophobicContact CZ2-CD1 4.47Å; W432-L545 HydrophobicContact CZ3-CD1 4.07Å; Q516-L545 HydrophobicContact CB-CB 3.98Å; Q516-L545 PolarHBondContact O-N 2.83Å
546N96.3Very high97.8Very high26 Ų2647.1 Ų47.114%0.13925%0.251CS..  trans-91.1171.317777.514.6000111.9E548 G549 K550 E552N546-E548 PolarHBondContact O-N 2.81Å; N546-E548 VanDerWaalsContact O-N 3.13Å; N546-E548 WeakPolarHBondContact OD1-CA 3.49Å; N546-E548 WeakPolarHBondContact OD1-CB 3.24Å; N546-E548 PolarHBondContact OD1-N 3.35Å; N546-G549 PolarHBondContact O-N 3.28Å; N546-G549 PolarHBondContact OD1-N 2.69Å; N546-K550 PolarHBondContact N-O 3.48Å; N546-K550 PolarHBondContact OD1-N 2.94Å; N546-K550 PolarHBondContact OD1-O 2.9Å; N546-E552 WeakPolarHBondContact CB-OE1 3.28Å; N546-E552 PolarHBondContact ND2-OE1 3.1Å
547S95.1Very high97.8Very high132 Ų13246.7 Ų46.792%0.92325%0.247SC*.THydrogen-bonded Turntrans-65-12.4-17948.30000114.8G549S547-G549 VanDerWaalsContact C-N 3.32Å
548E95.3Very high97.9Very high136 Ų13643.4 Ų43.464%0.63623%0.233SC*.THydrogen-bonded Turntrans-88.30.8172.2-53-174.9165.500112.6N546 K550N546-E548 PolarHBondContact O-N 2.81Å; N546-E548 VanDerWaalsContact O-N 3.13Å; N546-E548 WeakPolarHBondContact OD1-CA 3.49Å; N546-E548 WeakPolarHBondContact OD1-CB 3.24Å; N546-E548 PolarHBondContact OD1-N 3.35Å; E548-K550 VanDerWaalsContact C-N 3.29Å; E548-K550 HydrophobicContact CB-CD 4.35Å; E548-K550 HydrophobicContact CB-CG 4.34Å; E548-K550 WeakPolarHBondContact OE2-CD 3.25Å; E548-K550 WeakPolarHBondContact OE2-CE 3.27Å; E548-K550 IonicContact OE2-NZ 2.76Å; E548-K550 PolarHBondContact OE2-NZ 3.23Å
549G95.3Very high97.8Very high39 Ų3939 Ų3940%0.40221%0.214SC..SBendtrans73.319.2-175.200000113.9N546 S547N546-G549 PolarHBondContact O-N 3.28Å; N546-G549 PolarHBondContact OD1-N 2.69Å; S547-G549 VanDerWaalsContact C-N 3.32Å
550K97.7Very high97.5Very high61 Ų6142.7 Ų42.727%0.26524%0.237SC..  trans-93.3140.7174-62.5171.6-178.6166.50110N546 E548 T571 Y572N546-K550 PolarHBondContact N-O 3.48Å; N546-K550 PolarHBondContact OD1-N 2.94Å; N546-K550 PolarHBondContact OD1-O 2.9Å; E548-K550 VanDerWaalsContact C-N 3.29Å; E548-K550 HydrophobicContact CB-CD 4.35Å; E548-K550 HydrophobicContact CB-CG 4.34Å; E548-K550 WeakPolarHBondContact OE2-CD 3.25Å; E548-K550 WeakPolarHBondContact OE2-CE 3.27Å; E548-K550 IonicContact OE2-NZ 2.76Å; E548-K550 PolarHBondContact OE2-NZ 3.23Å; K550-T571 HydrophobicContact CB-CG2 3.74Å; K550-T571 HydrophobicContact CD-CG2 3.73Å; K550-T571 HydrophobicContact CG-CG2 4.3Å; K550-Y572 WeakPolarHBondContact CA-O 3.42Å; K550-Y572 WeakPolarHBondContact CB-O 3.43Å
551L98.5Very high97.2Very high0 Ų045.4 Ų45.40%025%0.253CS..EExtended strand (participates in β ladder)trans-79.8139.1168.9178.165.2000108.3W427 W432 R544 T571 Y572W427-L551 HydrophobicContact CE3-CD1 4.37Å; W427-L551 HydrophobicContact CZ3-CD1 3.75Å; W432-L551 HydrophobicContact CD2-CB 3.83Å; W432-L551 HydrophobicContact CD2-CD2 3.95Å; W432-L551 HydrophobicContact CE3-CB 3.47Å; W432-L551 VanDerWaalsContact CE3-CB 3.47Å; W432-L551 HydrophobicContact CE3-CD2 4.45Å; W432-L551 HydrophobicContact CG-CD2 4.01Å; W432-L551 HydrophobicContact CH2-CB 3.98Å; W432-L551 HydrophobicContact CZ2-CB 4.28Å; W432-L551 HydrophobicContact CZ3-CB 3.55Å; R544-L551 CarbonylContact O-C 3.56Å; R544-L551 WeakPolarHBondContact O-CA 3.43Å; L551-T571 CarbonylContact O-C 3.57Å; L551-T571 WeakPolarHBondContact O-CA 3.3Å; L551-Y572 HydrophobicContact CB-CD2 4.05Å; L551-Y572 HydrophobicContact CD2-CD2 3.98Å; L551-Y572 HydrophobicContact CD2-CE2 4.32Å; L551-Y572 HydrophobicContact CG-CD2 3.88Å; L551-Y572 HydrophobicContact CG-CE2 4.37Å; L551-Y572 PolarHBondContact N-O 2.8Å; L551-Y572 VanDerWaalsContact N-O 3.07Å; L551-Y572 WeakPolarHBondContact O-CD2 3.43Å; L551-Y572 PolarHBondContact O-N 3.15Å
552E98.5Very high97.1Very high26 Ų2646.8 Ų46.812%0.12126%0.26CS..EExtended strand (participates in β ladder)trans-122.2141.2174-68.1170176.800108.7F543 R544 N546 V570 T571F543-E552 CarbonylContact C-O 3.51Å; F543-E552 VanDerWaalsContact CA-O 3.27Å; F543-E552 WeakPolarHBondContact CA-O 3.47Å; R544-E552 HydrophobicContact CB-CB 4.49Å; R544-E552 IonicContact CZ-OE2 2.69Å; R544-E552 PolarHBondContact N-O 3.01Å; R544-E552 IonicContact NE-OE2 3.78Å; R544-E552 PolarHBondContact NE-OE2 2.94Å; R544-E552 IonicContact NH2-OE2 2.63Å; R544-E552 PolarHBondContact NH2-OE2 2.76Å; R544-E552 PolarHBondContact O-N 3.39Å; N546-E552 WeakPolarHBondContact CB-OE1 3.28Å; N546-E552 PolarHBondContact ND2-OE1 3.1Å; E552-V570 WeakPolarHBondContact CA-O 3.18Å; E552-T571 HydrophobicContact CG-CG2 3.98Å
553Q98.6Very high97Very high9 Ų947.5 Ų47.54%0.04227%0.273CS..EExtended strand (participates in β ladder)trans-129.6132.7170.7177.2177-18.500109.7K542 F543 V555 H569 V570 Y572K542-Q553 WeakPolarHBondContact O-CA 3.41Å; F543-Q553 HydrophobicContact CD1-CB 4.01Å; F543-Q553 HydrophobicContact CD1-CG 4.11Å; F543-Q553 HydrophobicContact CE1-CB 4.03Å; F543-Q553 VanDerWaalsContact CE1-CD 3.43Å; F543-Q553 HydrophobicContact CE1-CG 3.77Å; F543-Q553 HydrophobicContact CZ-CG 4.18Å; Q553-V555 HydrophobicContact CG-CG2 3.95Å; Q553-H569 WeakPolarHBondContact O-CA 3.34Å; Q553-H569 PolarHBondContact O-ND1 2.84Å; Q553-V570 HydrophobicContact CB-CG1 4Å; Q553-V570 PolarHBondContact N-O 2.81Å; Q553-V570 PolarHBondContact O-N 2.79Å; Q553-Y572 HydrophobicContact CB-CE2 3.87Å; Q553-Y572 PolarHBondContact OE1-OH 3.19Å
554T98.7Very high97Very high33 Ų3350.9 Ų50.920%0.20229%0.29CS..EExtended strand (participates in β ladder)trans-120.5131.8164.9-60.70000108.6R541 K542 Q566 L568 H569R541-T554 WeakPolarHBondContact CA-O 3.33Å; K542-T554 PolarHBondContact N-O 3.16Å; K542-T554 PolarHBondContact O-N 3.04Å; T554-Q566 HydrophobicContact CG2-CG 3.78Å; T554-L568 WeakPolarHBondContact CA-O 3.19Å; T554-H569 PolarHBondContact OG1-ND1 3.4Å
555V98.6Very high96.9Very high8 Ų847.9 Ų47.95%0.04828%0.283CS..EExtended strand (participates in β ladder)trans-118.6129.6175.3-1730000108.7I539 T540 R541 Q553 H567 L568I539-V555 HydrophobicContact CD1-CG1 3.68Å; I539-V555 HydrophobicContact CG1-CG1 3.78Å; T540-V555 WeakPolarHBondContact O-CA 3.17Å; R541-V555 HydrophobicContact CG-CG1 4.26Å; R541-V555 HydrophobicContact CG-CG2 4.25Å; Q553-V555 HydrophobicContact CG-CG2 3.95Å; V555-H567 PolarHBondContact O-N 3.49Å; V555-L568 HydrophobicContact CB-CB 4.01Å; V555-L568 HydrophobicContact CB-CD1 4.38Å; V555-L568 HydrophobicContact CB-CG 4.35Å; V555-L568 HydrophobicContact CG2-CB 4.19Å; V555-L568 HydrophobicContact CG2-CD1 4.25Å; V555-L568 PolarHBondContact N-O 2.9Å; V555-L568 PolarHBondContact O-N 2.78Å
556S98.6Very high96.9Very high23 Ų2351.3 Ų51.316%0.16130%0.298CS..EExtended strand (participates in β ladder)trans-115.7148.2168.2-51.50000109.9I539 T540 M564 T565 Q566I539-S556 CarbonylContact C-O 3.48Å; I539-S556 WeakPolarHBondContact CA-O 3.21Å; T540-S556 PolarHBondContact N-O 3.08Å; T540-S556 PolarHBondContact O-N 2.74Å; S556-M564 VanDerWaalsContact C-SD 3.54Å; S556-M564 VanDerWaalsContact CB-SD 3.52Å; S556-T565 CarbonylContact C-O 3.55Å; S556-T565 VanDerWaalsContact CA-O 3.28Å; S556-T565 WeakPolarHBondContact CA-O 3.29Å; S556-T565 WeakPolarHBondContact CB-O 3.27Å; S556-Q566 WeakPolarHBondContact OG-CA 3.45Å
557M97.8Very high97Very high25 Ų2551.6 Ų51.612%0.12330%0.299CS..EExtended strand (participates in β ladder)trans-141.9147.6176.572.9-170.4-176.400112Y442 V536 Q538 T565 H567Y442-M557 HydrophobicContact CD1-CE 3.88Å; Y442-M557 HydrophobicContact CD2-CE 3.76Å; Y442-M557 HydrophobicContact CD2-CG 4.47Å; Y442-M557 HydrophobicContact CE1-CE 3.75Å; Y442-M557 HydrophobicContact CE2-CE 3.63Å; Y442-M557 HydrophobicContact CE2-CG 3.6Å; Y442-M557 HydrophobicContact CE2-SD 4.48Å; Y442-M557 HydrophobicContact CG-CE 3.89Å; Y442-M557 PolarHBondContact OH-O 3.35Å; V536-M557 HydrophobicContact CG1-CB 4.1Å; V536-M557 HydrophobicContact CG2-SD 3.85Å; Q538-M557 CarbonylContact O-C 3.58Å; Q538-M557 VanDerWaalsContact O-CA 3.28Å; Q538-M557 WeakPolarHBondContact O-CA 3.49Å; M557-T565 PolarHBondContact N-O 2.93Å; M557-T565 PolarHBondContact O-N 3.34Å; M557-H567 HydrophobicContact CE-CB 4.1Å; M557-H567 VanDerWaalsContact CE-CD2 3.44Å; M557-H567 WeakPolarHBondContact CE-CD2 3.41Å; M557-H567 HydrophobicContact CG-CB 4.06Å; M557-H567 HydrophobicContact SD-CB 4.07Å; M557-H567 VanDerWaalsContact SD-CD2 3.53Å
558A97.9Very high97.1Very high10 Ų1047 Ų478%0.08326%0.264CS..EExtended strand (participates in β ladder)trans-106.9143.1164.900000109.4E537 Q538 Q562 M564E537-A558 PolarHBondContact N-O 2.78Å; Q538-A558 HydrophobicContact CB-CB 4.11Å; Q538-A558 PolarHBondContact N-O 2.85Å; Q538-A558 PolarHBondContact O-N 3.12Å; A558-Q562 CarbonylContact C-O 3.58Å; A558-Q562 WeakPolarHBondContact CA-O 3.29Å; A558-M564 HydrophobicContact CB-CB 4.3Å; A558-M564 HydrophobicContact CB-CE 4.2Å
559T96.3Very high97.3Very high14 Ų1443.8 Ų43.89%0.08625%0.248CC..EExtended strand (participates in β ladder)trans-118174.5171.567.10000110.6Y442 P534 H535 V536 T561 Q562Y442-T559 HydrophobicContact CE1-CG2 4.15Å; P534-T559 HydrophobicContact CG-CG2 4.37Å; H535-T559 WeakPolarHBondContact O-CA 3.22Å; H535-T559 WeakPolarHBondContact O-CB 3.44Å; H535-T559 WeakPolarHBondContact O-CG2 3.45Å; V536-T559 HydrophobicContact CG2-CG2 4.46Å; T559-T561 PolarHBondContact O-N 3.34Å; T559-T561 PolarHBondContact OG1-N 2.82Å; T559-T561 PolarHBondContact OG1-OG1 3.33Å; T559-Q562 PolarHBondContact N-O 2.78Å; T559-Q562 PolarHBondContact O-N 2.91Å; T559-Q562 WeakPolarHBondContact OG1-CB 3.38Å; T559-Q562 PolarHBondContact OG1-N 2.84Å; T559-Q562 VanDerWaalsContact OG1-N 3.15Å
560T92.5Very high97.4Very high86 Ų8642.1 Ų42.153%0.52823%0.23SC..THydrogen-bonded Turntrans-53.2-19.3171.854.40000114.7H535 E537H535-T560 PolarHBondContact O-N 3.5Å; E537-T560 HydrophobicContact CG-CG2 3.8Å; E537-T560 VanDerWaalsContact OE1-CG2 3.31Å; E537-T560 WeakPolarHBondContact OE1-CG2 3.48Å
561T93.5Very high97.5Very high101 Ų10140.2 Ų40.262%0.6222%0.224SC*.THydrogen-bonded Turntrans-122.1-5.9-177.556.60000114.7T559T559-T561 PolarHBondContact O-N 3.34Å; T559-T561 PolarHBondContact OG1-N 2.82Å; T559-T561 PolarHBondContact OG1-OG1 3.33Å
562Q95.1Very high97.5Very high37 Ų3740.2 Ų40.217%0.17322%0.224CC..EExtended strand (participates in β ladder)trans-136.9124.4-173-170.171.453.100110.6Y442 P443 A558 T559Y442-Q562 HydrophobicContact CD1-CG 4.49Å; Y442-Q562 HydrophobicContact CE1-CB 3.85Å; Y442-Q562 HydrophobicContact CE1-CG 3.66Å; Y442-Q562 HydrophobicContact CE2-CG 4.4Å; Y442-Q562 WeakPolarHBondContact OH-CG 3.21Å; P443-Q562 HydrophobicContact CG-CG 4.49Å; A558-Q562 CarbonylContact C-O 3.58Å; A558-Q562 WeakPolarHBondContact CA-O 3.29Å; T559-Q562 PolarHBondContact N-O 2.78Å; T559-Q562 PolarHBondContact O-N 2.91Å; T559-Q562 WeakPolarHBondContact OG1-CB 3.38Å; T559-Q562 PolarHBondContact OG1-N 2.84Å; T559-Q562 VanDerWaalsContact OG1-N 3.15Å
563P97.4Very high97.5Very high97 Ų9744.1 Ų44.163%0.6324%0.241SC*.EExtended strand (participates in β ladder)trans-63.6164.617428.5-36.8000111.8T565P563-T565 PolarHBondContact O-N 3.29Å; P563-T565 PolarHBondContact O-OG1 2.83Å
564M97.9Very high97.4Very high71 Ų7147.4 Ų47.435%0.3526%0.255SS..EExtended strand (participates in β ladder)trans-48.5107.3-179.5-177.159.468.200111.8Q538 T540 S556 A558Q538-M564 HydrophobicContact CB-CE 3.47Å; Q538-M564 VanDerWaalsContact CB-CE 3.47Å; T540-M564 HydrophobicContact CG2-CE 3.91Å; T540-M564 HydrophobicContact CG2-SD 4.26Å; S556-M564 VanDerWaalsContact C-SD 3.54Å; S556-M564 VanDerWaalsContact CB-SD 3.52Å; A558-M564 HydrophobicContact CB-CB 4.3Å; A558-M564 HydrophobicContact CB-CE 4.2Å
565T97.1Very high97.1Very high41 Ų4149.4 Ų49.425%0.25227%0.267SS..EExtended strand (participates in β ladder)trans-132.4141.5-174.6-54.80000109P443 S556 M557 P563 H567P443-T565 HydrophobicContact CG-CG2 4.03Å; S556-T565 CarbonylContact C-O 3.55Å; S556-T565 VanDerWaalsContact CA-O 3.28Å; S556-T565 WeakPolarHBondContact CA-O 3.29Å; S556-T565 WeakPolarHBondContact CB-O 3.27Å; M557-T565 PolarHBondContact N-O 2.93Å; M557-T565 PolarHBondContact O-N 3.34Å; P563-T565 PolarHBondContact O-N 3.29Å; P563-T565 PolarHBondContact O-OG1 2.83Å; T565-H567 PolarHBondContact O-N 3.32Å
566Q97.9Very high96.3Very high103 Ų10351.9 Ų51.948%0.48128%0.282SS..EExtended strand (participates in β ladder)trans-57124173.8-174.4-179.6-63.600110T554 S556T554-Q566 HydrophobicContact CG2-CG 3.78Å; S556-Q566 WeakPolarHBondContact OG-CA 3.45Å
567H97.8Very high94.2Very high31 Ų3158.2 Ų58.214%0.14432%0.323CS..EExtended strand (participates in β ladder)trans-99.9-50.1176.5-174.929.5000112.3G440 T441 Y442 V555 M557 T565G440-H567 WeakPolarHBondContact CA-O 3.29Å; T441-H567 PolarHBondContact N-O 2.82Å; T441-H567 CarbonylContact O-C 3.53Å; T441-H567 VanDerWaalsContact O-CA 3.26Å; T441-H567 WeakPolarHBondContact O-CA 3.39Å; T441-H567 PolarHBondContact O-ND1 3.33Å; Y442-H567 HydrophobicContact CD2-CB 4.05Å; Y442-H567 AromaticContact CD2-ND1 3.94Å; Y442-H567 HydrophobicContact CE2-CB 4.36Å; V555-H567 PolarHBondContact O-N 3.49Å; M557-H567 HydrophobicContact CE-CB 4.1Å; M557-H567 VanDerWaalsContact CE-CD2 3.44Å; M557-H567 WeakPolarHBondContact CE-CD2 3.41Å; M557-H567 HydrophobicContact CG-CB 4.06Å; M557-H567 HydrophobicContact SD-CB 4.07Å; M557-H567 VanDerWaalsContact SD-CD2 3.53Å; T565-H567 PolarHBondContact O-N 3.32Å
568L98.4Very high94.1Very high37 Ų3759.9 Ų59.919%0.19433%0.333CS..EExtended strand (participates in β ladder)trans-125.6143.4-173.3-52.7177.4000110.7A439 F448 Y450 T554 V555A439-L568 WeakPolarHBondContact O-CA 3.33Å; F448-L568 HydrophobicContact CZ-CD2 4.18Å; Y450-L568 HydrophobicContact CE1-CD2 3.94Å; T554-L568 WeakPolarHBondContact CA-O 3.19Å; V555-L568 HydrophobicContact CB-CB 4.01Å; V555-L568 HydrophobicContact CB-CD1 4.38Å; V555-L568 HydrophobicContact CB-CG 4.35Å; V555-L568 HydrophobicContact CG2-CB 4.19Å; V555-L568 HydrophobicContact CG2-CD1 4.25Å; V555-L568 PolarHBondContact N-O 2.9Å; V555-L568 PolarHBondContact O-N 2.78Å
569H98.6Very high93.9Very high67 Ų6762.5 Ų62.531%0.3135%0.346SS..EExtended strand (participates in β ladder)trans-140.7135.8161.6178.566.9000110.3A439 Q553 T554A439-H569 PolarHBondContact N-O 2.91Å; A439-H569 PolarHBondContact O-N 2.96Å; Q553-H569 WeakPolarHBondContact O-CA 3.34Å; Q553-H569 PolarHBondContact O-ND1 2.84Å; T554-H569 PolarHBondContact OG1-ND1 3.4Å
570V98.7Very high93.7Very high4 Ų465.2 Ų65.22%0.02436%0.36CS..EExtended strand (participates in β ladder)trans-151.8144.7-17753.70000110.9E552 Q553 Y572E552-V570 WeakPolarHBondContact CA-O 3.18Å; Q553-V570 HydrophobicContact CB-CG1 4Å; Q553-V570 PolarHBondContact N-O 2.81Å; Q553-V570 PolarHBondContact O-N 2.79Å; V570-Y572 HydrophobicContact CG1-CE1 4.03Å; V570-Y572 HydrophobicContact CG1-CE2 3.78Å; V570-Y572 VanDerWaalsContact CG1-CZ 3.4Å; V570-Y572 WeakPolarHBondContact CG1-OH 3.27Å; V570-Y572 HydrophobicContact CG2-CD1 4.01Å; V570-Y572 HydrophobicContact CG2-CE1 3.68Å; V570-Y572 HydrophobicContact CG2-CE2 4.39Å; V570-Y572 HydrophobicContact CG2-CG 4.47Å
571T98.6Very high93.8Very high22 Ų2264 Ų6414%0.13535%0.35CS..EExtended strand (participates in β ladder)trans-116.6133.2172.6-490000108.6S434 D435 K550 L551 E552S434-T571 WeakPolarHBondContact CA-O 3.25Å; D435-T571 PolarHBondContact N-O 3.49Å; K550-T571 HydrophobicContact CB-CG2 3.74Å; K550-T571 HydrophobicContact CD-CG2 3.73Å; K550-T571 HydrophobicContact CG-CG2 4.3Å; L551-T571 CarbonylContact O-C 3.57Å; L551-T571 WeakPolarHBondContact O-CA 3.3Å; E552-T571 HydrophobicContact CG-CG2 3.98Å
572Y98.6Very high93.8Very high0 Ų061.7 Ų61.70%033%0.334CS..EExtended strand (participates in β ladder)trans-118.7144.2-177.7-41.7-94.5000112.3W432 L433 E452 V454 K550 L551 Q553 V570W432-Y572 HydrophobicContact CB-CG 4.24Å; L433-Y572 CarbonylContact O-C 3.57Å; L433-Y572 VanDerWaalsContact O-CA 3.25Å; L433-Y572 WeakPolarHBondContact O-CA 3.16Å; E452-Y572 HydrophobicContact CB-CE1 4.05Å; E452-Y572 HydrophobicContact CG-CE1 4.03Å; E452-Y572 WeakPolarHBondContact OE2-CE1 3.16Å; E452-Y572 PolarHBondContact OE2-OH 2.8Å; V454-Y572 HydrophobicContact CG2-CD1 3.99Å; V454-Y572 HydrophobicContact CG2-CE1 3.38Å; V454-Y572 HydrophobicContact CG2-CE2 4.4Å; K550-Y572 WeakPolarHBondContact CA-O 3.42Å; K550-Y572 WeakPolarHBondContact CB-O 3.43Å; L551-Y572 HydrophobicContact CB-CD2 4.05Å; L551-Y572 HydrophobicContact CD2-CD2 3.98Å; L551-Y572 HydrophobicContact CD2-CE2 4.32Å; L551-Y572 HydrophobicContact CG-CD2 3.88Å; L551-Y572 HydrophobicContact CG-CE2 4.37Å; L551-Y572 PolarHBondContact N-O 2.8Å; L551-Y572 VanDerWaalsContact N-O 3.07Å; L551-Y572 WeakPolarHBondContact O-CD2 3.43Å; L551-Y572 PolarHBondContact O-N 3.15Å; Q553-Y572 HydrophobicContact CB-CE2 3.87Å; Q553-Y572 PolarHBondContact OE1-OH 3.19Å; V570-Y572 HydrophobicContact CG1-CE1 4.03Å; V570-Y572 HydrophobicContact CG1-CE2 3.78Å; V570-Y572 VanDerWaalsContact CG1-CZ 3.4Å; V570-Y572 WeakPolarHBondContact CG1-OH 3.27Å; V570-Y572 HydrophobicContact CG2-CD1 4.01Å; V570-Y572 HydrophobicContact CG2-CE1 3.68Å; V570-Y572 HydrophobicContact CG2-CE2 4.39Å; V570-Y572 HydrophobicContact CG2-CG 4.47Å
573K97.9Very high93.7Very high108 Ų10863.3 Ų63.347%0.4734%0.344SS..EExtended strand (participates in β ladder)trans-100.5132.6171.4179.5173.9-178.2176.40110W432 L433 D435W432-K573 WeakPolarHBondContact CA-O 3.4Å; L433-K573 PolarHBondContact N-O 2.96Å; L433-K573 PolarHBondContact O-N 3.37Å; D435-K573 HydrophobicContact CB-CB 3.91Å; D435-K573 HydrophobicContact CB-CD 4.3Å; D435-K573 WeakPolarHBondContact OD2-CD 3.5Å; D435-K573 IonicContact OD2-NZ 3.88Å; D435-K573 PolarHBondContact OD2-NZ 3.47Å
574K96.9Very high93.5Very high78 Ų7860.9 Ų60.934%0.33932%0.324SS..EExtended strand (participates in β ladder)trans-67.5131.2175-165.6158.9176170.50110.2L429 W432 T576 P577L429-K574 VanDerWaalsContact O-CE 3.31Å; L429-K574 WeakPolarHBondContact O-CE 3.32Å; L429-K574 PolarHBondContact O-NZ 2.92Å; W432-K574 HydrophobicContact CD2-CB 4.22Å; W432-K574 HydrophobicContact CD2-CG 4.41Å; W432-K574 HydrophobicContact CE3-CB 3.7Å; W432-K574 HydrophobicContact CE3-CG 4.35Å; W432-K574 HydrophobicContact CH2-CB 4.05Å; W432-K574 HydrophobicContact CH2-CD 3.83Å; W432-K574 HydrophobicContact CH2-CG 4.33Å; W432-K574 HydrophobicContact CZ2-CD 3.84Å; W432-K574 HydrophobicContact CZ2-CG 4.4Å; W432-K574 HydrophobicContact CZ3-CB 3.61Å; W432-K574 HydrophobicContact CZ3-CD 4.29Å; W432-K574 HydrophobicContact CZ3-CG 4.32Å; K574-T576 WeakPolarHBondContact CE-O 3.15Å; K574-T576 WeakPolarHBondContact CG-O 3.34Å; K574-P577 VanDerWaalsContact CE-C 3.49Å; K574-P577 WeakPolarHBondContact CE-OXT 3.35Å; K574-P577 PolarHBondContact NZ-OXT 3.41Å
575V94.1Very high93.1Very high75 Ų7560.2 Ų60.246%0.45532%0.322SS..EExtended strand (participates in β ladder)trans-120.7-18-178.4-61.40000114.4T431 L433T431-V575 HydrophobicContact CG2-CG2 3.85Å; T431-V575 WeakPolarHBondContact O-CG2 3.46Å; T431-V575 PolarHBondContact O-N 3.44Å; L433-V575 HydrophobicContact CB-CG1 4.27Å; L433-V575 HydrophobicContact CD1-CG1 3.91Å; L433-V575 HydrophobicContact CD1-CG2 4.24Å; L433-V575 HydrophobicContact CG-CG1 3.89Å; L433-V575 HydrophobicContact CG-CG2 3.89Å
576T80.4Confident92.8Very high60 Ų6061.8 Ų61.837%0.36833%0.328SS..EExtended strand (participates in β ladder)trans-123.1142.2162.767.80000109.1T431 K574T431-T576 VanDerWaalsContact CB-OG1 3.3Å; T431-T576 WeakPolarHBondContact CB-OG1 3.43Å; T431-T576 PolarHBondContact N-OG1 3.02Å; T431-T576 PolarHBondContact OG1-OG1 2.85Å; K574-T576 WeakPolarHBondContact CE-O 3.15Å; K574-T576 WeakPolarHBondContact CG-O 3.34Å
577P55.8Low92.3Very high156 Ų15658 Ų58100%1.01331%0.314SS*.  trans-57.20171.627.6-35.2000111.8K574K574-P577 VanDerWaalsContact CE-C 3.49Å; K574-P577 WeakPolarHBondContact CE-OXT 3.35Å; K574-P577 PolarHBondContact NZ-OXT 3.41Å

Retrieved 577 of 577 residues in 1074.1 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).