A0A087XZY9_POEFO Loading...

WD repeat domain 1

AlphaFold DB , UniProt , Accession A0A087XZY9, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 605 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M77.9Confident93.3Very high199 Ų19962.2 Ų62.298%0.9831%0.307SS*.  0140.80-64.6-169.2-128.500107.7F3M1-F3 WeakPolarHBondContact CB-O 3.34Å; M1-F3 PolarHBondContact O-N 3.31Å
2P91.6Very high93.7Very high62 Ų6257 Ų5740%0.40328%0.281SS..  trans-70-10.8-178.728.1-33.8000113.1I567 K604P2-I567 HydrophobicContact CB-CD1 4.35Å; P2-I567 HydrophobicContact CB-CG1 4.29Å; P2-I567 HydrophobicContact CB-CG2 4.01Å; P2-I567 HydrophobicContact CG-CG2 4.27Å; P2-K604 PolarHBondContact O-N 2.91Å
3F95.6Very high93.9Very high49 Ų4952.6 Ų52.622%0.21526%0.26CS..EExtended strand (participates in β ladder)trans-145.5160.6173.359.7-95.2000111.6M1 I567 K568 L569 T602 I603M1-F3 WeakPolarHBondContact CB-O 3.34Å; M1-F3 PolarHBondContact O-N 3.31Å; F3-I567 HydrophobicContact CD1-CG2 4.01Å; F3-K568 WeakPolarHBondContact CE1-O 3.34Å; F3-L569 HydrophobicContact CB-CD1 4.17Å; F3-L569 HydrophobicContact CD1-CD1 3.93Å; F3-L569 HydrophobicContact CD2-CD1 3.17Å; F3-L569 HydrophobicContact CE1-CD1 4.12Å; F3-L569 HydrophobicContact CE2-CD1 3.37Å; F3-L569 HydrophobicContact CG-CD1 3.48Å; F3-L569 VanDerWaalsContact CG-CD1 3.48Å; F3-L569 HydrophobicContact CZ-CD1 3.85Å; F3-T602 CarbonylContact C-O 3.56Å; F3-T602 WeakPolarHBondContact CA-O 3.41Å; F3-I603 HydrophobicContact CB-CD1 3.94Å
4E95.6Very high93.9Very high122 Ų12252.3 Ų52.357%0.5726%0.257SS*.EExtended strand (participates in β ladder)trans-148.5133.8173.6-176.2173.9-17900110.5K6 W601 T602E4-K6 PolarHBondContact O-N 3.32Å; E4-W601 CarbonylContact O-C 3.45Å; E4-W601 WeakPolarHBondContact O-CA 3.13Å; E4-T602 PolarHBondContact N-O 3.33Å; E4-T602 PolarHBondContact O-N 2.9Å
5L94.2Very high94Very high73 Ų7350.6 Ų50.638%0.38225%0.249SC..EExtended strand (participates in β ladder)trans-70.8115173.6-179.563.6000109.4V8 K599 W601L5-V8 HydrophobicContact CD1-CG2 4.13Å; L5-V8 HydrophobicContact CD2-CG2 3.69Å; L5-V8 HydrophobicContact CG-CG2 4.13Å; L5-K599 HydrophobicContact CD1-CB 3.93Å; L5-K599 HydrophobicContact CD1-CD 4.16Å; L5-K599 HydrophobicContact CD1-CG 4.26Å; L5-W601 HydrophobicContact CB-CE3 3.85Å; L5-W601 HydrophobicContact CB-CH2 4.39Å; L5-W601 HydrophobicContact CB-CZ3 3.68Å; L5-W601 HydrophobicContact CD1-CD2 3.97Å; L5-W601 HydrophobicContact CD1-CE3 3.9Å; L5-W601 HydrophobicContact CD1-CH2 3.85Å; L5-W601 HydrophobicContact CD1-CZ2 3.88Å; L5-W601 HydrophobicContact CD1-CZ3 3.84Å; L5-W601 HydrophobicContact CG-CE3 4.48Å; L5-W601 HydrophobicContact CG-CZ3 4.24Å
6K93.2Very high94.1Very high101 Ų10154.1 Ų54.144%0.43926%0.264SS..EExtended strand (participates in β ladder)trans-89.8-53.4-175.6-166.3-169.2172.6-174.30111.9E4 Q600E4-K6 PolarHBondContact O-N 3.32Å; K6-Q600 HydrophobicContact CB-CB 4.29Å; K6-Q600 WeakPolarHBondContact CB-O 3.4Å; K6-Q600 PolarHBondContact N-O 3.37Å
7H94.3Very high94.2Very high57 Ų5760.6 Ų60.626%0.26429%0.286SS..EExtended strand (participates in β ladder)trans-139.4149.6-178.5-64.9-77.4000111.8F9 K599 Q600H7-F9 HydrophobicContact CB-CD1 4.44Å; H7-F9 HydrophobicContact CB-CE1 3.84Å; H7-F9 HydrophobicContact CB-CZ 4.13Å; H7-K599 WeakPolarHBondContact O-CA 3.42Å; H7-Q600 HydrophobicContact CB-CB 4.22Å; H7-Q600 HydrophobicContact CB-CG 4.38Å; H7-Q600 PolarHBondContact CD2-OE1 3.12Å; H7-Q600 PolarHBondContact N-O 3.19Å; H7-Q600 PolarHBondContact O-N 2.87Å
8V95.1Very high94.1Very high16 Ų1659.2 Ų59.210%0.09729%0.289CS..EExtended strand (participates in β ladder)trans-123.1103.8171.9-177.80000108.5L5 A10 I53 K599L5-V8 HydrophobicContact CD1-CG2 4.13Å; L5-V8 HydrophobicContact CD2-CG2 3.69Å; L5-V8 HydrophobicContact CG-CG2 4.13Å; V8-A10 HydrophobicContact CG1-CB 4.49Å; V8-A10 PolarHBondContact O-N 2.98Å; V8-I53 HydrophobicContact CG1-CD1 3.4Å; V8-I53 HydrophobicContact CG1-CG1 3.88Å; V8-K599 HydrophobicContact CG1-CG 4.49Å; V8-K599 HydrophobicContact CG2-CG 4.44Å
9F95.9Very high94.2Very high4 Ų458.3 Ų58.32%0.01829%0.288CS..EExtended strand (participates in β ladder)trans-84.891.8169.7-52.8-34.6000108H7 I337 W349 T597 V598 Q600H7-F9 HydrophobicContact CB-CD1 4.44Å; H7-F9 HydrophobicContact CB-CE1 3.84Å; H7-F9 HydrophobicContact CB-CZ 4.13Å; F9-I337 HydrophobicContact CD2-CD1 4.35Å; F9-I337 HydrophobicContact CE2-CD1 3.7Å; F9-W349 HydrophobicContact CB-CD2 4.33Å; F9-W349 HydrophobicContact CB-CE3 3.71Å; F9-W349 HydrophobicContact CB-CH2 4.47Å; F9-W349 HydrophobicContact CB-CZ3 3.77Å; F9-W349 HydrophobicContact CD2-CB 4.23Å; F9-W349 HydrophobicContact CD2-CD2 4.4Å; F9-W349 HydrophobicContact CD2-CE3 4.29Å; F9-W349 HydrophobicContact CD2-CG 4.36Å; F9-W349 HydrophobicContact CE2-CB 4.3Å; F9-W349 HydrophobicContact CG-CE3 4.03Å; F9-T597 WeakPolarHBondContact O-CA 3.29Å; F9-V598 WeakPolarHBondContact CA-O 3.48Å; F9-V598 HydrophobicContact CB-CB 4.12Å; F9-V598 HydrophobicContact CD2-CB 4.1Å; F9-V598 HydrophobicContact CD2-CG1 4Å; F9-V598 PolarHBondContact N-O 3.05Å; F9-V598 PolarHBondContact O-N 3.09Å; F9-Q600 HydrophobicContact CE2-CG 4.2Å; F9-Q600 HydrophobicContact CZ-CG 4.46Å
10A96.1Very high94.3Very high1 Ų157 Ų571%0.00829%0.287CS..PPolyproline II helixtrans-69.8158.1-170.200000112.9V8 V41 R43 A51 I53V8-A10 HydrophobicContact CG1-CB 4.49Å; V8-A10 PolarHBondContact O-N 2.98Å; A10-V41 HydrophobicContact CB-CG1 3.52Å; A10-R43 PolarHBondContact O-NH2 2.89Å; A10-A51 HydrophobicContact CB-CB 3.72Å; A10-I53 HydrophobicContact CB-CD1 4.03Å; A10-I53 HydrophobicContact CB-CG1 4.47Å
11S96.9Very high94.4Very high0 Ų055.3 Ų55.30%028%0.277CS..PPolyproline II helixtrans-66.7162173.360.60000112.2Y34 N36 R43 A596S11-Y34 VanDerWaalsContact O-CE2 3.3Å; S11-Y34 WeakPolarHBondContact O-CE2 3.32Å; S11-Y34 PolarHBondContact O-OH 3.42Å; S11-N36 WeakPolarHBondContact OG-CB 3.42Å; S11-R43 PolarHBondContact O-NH2 2.84Å; S11-A596 WeakPolarHBondContact CA-O 3.42Å; S11-A596 VanDerWaalsContact CB-O 3.26Å; S11-A596 WeakPolarHBondContact CB-O 3.41Å
12L97.6Very high95.2Very high0 Ų046.7 Ų46.70%024%0.236CC..PPolyproline II helixtrans-80.2161.1166.9-72.5-178.8000110.9Q14 N36 Y300 I301 I316 H319 T320L12-Q14 PolarHBondContact O-N 2.83Å; L12-N36 WeakPolarHBondContact O-CB 3.3Å; L12-N36 PolarHBondContact O-ND2 2.95Å; L12-Y300 HydrophobicContact CD1-CD1 3.72Å; L12-Y300 HydrophobicContact CD1-CE1 4.22Å; L12-I301 HydrophobicContact CD2-CD1 4.05Å; L12-I301 HydrophobicContact CD2-CG1 4.35Å; L12-I316 HydrophobicContact CD2-CG2 4.26Å; L12-H319 PolarHBondContact N-O 2.99Å; L12-T320 HydrophobicContact CB-CG2 3.66Å; L12-T320 HydrophobicContact CD1-CG2 4.43Å
13P97.4Very high95.4Very high0 Ų044.3 Ų44.30%022%0.22CC..PPolyproline II helixtrans-57.6135.3175.6-13.621.8000111.2M15 K21 Y34 I295 G299 I301 T320P13-M15 HydrophobicContact CB-SD 3.88Å; P13-M15 WeakPolarHBondContact O-CG 3.14Å; P13-M15 PolarHBondContact O-N 3.21Å; P13-K21 HydrophobicContact CB-CG 4.37Å; P13-Y34 HydrophobicContact CB-CD2 3.68Å; P13-Y34 HydrophobicContact CB-CE2 4.27Å; P13-Y34 HydrophobicContact CB-CG 4.06Å; P13-Y34 HydrophobicContact CG-CD1 4.15Å; P13-Y34 HydrophobicContact CG-CD2 3.52Å; P13-Y34 HydrophobicContact CG-CE1 4.43Å; P13-Y34 HydrophobicContact CG-CE2 3.84Å; P13-Y34 HydrophobicContact CG-CG 3.68Å; P13-I295 HydrophobicContact CG-CD1 3.9Å; P13-I295 HydrophobicContact CG-CG2 4.2Å; P13-G299 WeakPolarHBondContact CD-O 3.45Å; P13-I301 HydrophobicContact CG-CD1 4.19Å; P13-I301 HydrophobicContact CG-CG1 4.2Å; P13-T320 WeakPolarHBondContact O-CG2 3.09Å
14Q93.8Very high95.4Very high48 Ų4842.3 Ų42.322%0.22421%0.212CC..PPolyproline II helixtrans-71.8123.6172.9-173.6177.2700109.8L12 K21 T35 N36 Q60L12-Q14 PolarHBondContact O-N 2.83Å; Q14-K21 WeakPolarHBondContact O-CE 3.3Å; Q14-K21 PolarHBondContact O-NZ 3.43Å; Q14-T35 PolarHBondContact N-O 2.86Å; Q14-T35 VanDerWaalsContact N-O 3.16Å; Q14-N36 HydrophobicContact CB-CB 4.21Å; Q14-Q60 VanDerWaalsContact NE2-NE2 3.19Å
15M95.4Very high95.4Very high27 Ų2737.7 Ų37.713%0.13320%0.198CC..  trans-109.2152.3-175.7-52-51.1-70.800111.9P13 K21 L283 I295 L297P13-M15 HydrophobicContact CB-SD 3.88Å; P13-M15 WeakPolarHBondContact O-CG 3.14Å; P13-M15 PolarHBondContact O-N 3.21Å; M15-K21 HydrophobicContact CE-CB 3.59Å; M15-K21 HydrophobicContact CE-CG 4.04Å; M15-K21 HydrophobicContact SD-CB 4.09Å; M15-K21 HydrophobicContact SD-CD 4.14Å; M15-K21 HydrophobicContact SD-CG 3.86Å; M15-L283 HydrophobicContact CE-CB 3.53Å; M15-L283 HydrophobicContact CE-CD1 3.82Å; M15-L283 HydrophobicContact CE-CG 4.17Å; M15-I295 HydrophobicContact CE-CB 4.4Å; M15-I295 HydrophobicContact CE-CG2 3.55Å; M15-I295 HydrophobicContact SD-CG2 3.63Å; M15-L297 HydrophobicContact CB-CD1 4.16Å; M15-L297 VanDerWaalsContact CB-O 3.3Å; M15-L297 WeakPolarHBondContact CB-O 3.48Å
16E95.2Very high95.4Very high106 Ų10634.9 Ų34.950%0.49518%0.183SC..  trans-137130.8174.5-178.5-178.417100107.7G18 V19 K104 L283E16-G18 PolarHBondContact O-N 3.34Å; E16-V19 HydrophobicContact CB-CB 4.01Å; E16-V19 HydrophobicContact CB-CG2 4.07Å; E16-V19 HydrophobicContact CG-CB 4.22Å; E16-V19 HydrophobicContact CG-CG2 3.71Å; E16-V19 PolarHBondContact O-N 3.14Å; E16-V19 VanDerWaalsContact O-N 3.12Å; E16-K104 IonicContact OE2-NZ 3.04Å; E16-L283 VanDerWaalsContact O-CD1 3.29Å; E16-L283 WeakPolarHBondContact O-CD1 3.44Å
17R95.7Very high95.5Very high166 Ų16633.2 Ų33.263%0.62618%0.183SC*.THydrogen-bonded Turntrans-62.5128.5-175-173.3178.2-176.4-164.2-1.2110.2V19 L297R17-V19 VanDerWaalsContact C-N 3.26Å; R17-V19 PolarHBondContact O-N 2.93Å; R17-L297 HydrophobicContact CB-CD1 4.06Å; R17-L297 HydrophobicContact CB-CD2 4.14Å; R17-L297 HydrophobicContact CG-CD2 3.97Å
18G93.3Very high95.5Very high34 Ų3437.5 Ų37.535%0.35120%0.2SC..THydrogen-bonded Turntrans76.311179.200000114.7E16 Y238E16-G18 PolarHBondContact O-N 3.34Å; G18-Y238 VanDerWaalsContact C-CE1 3.47Å; G18-Y238 WeakPolarHBondContact CA-OH 3.48Å; G18-Y238 VanDerWaalsContact O-CE1 3.24Å; G18-Y238 WeakPolarHBondContact O-CE1 3.48Å
19V95.3Very high95.5Very high43 Ų4337 Ų3726%0.26120%0.198SC..  trans-116.4129.1177-179.10000109.3E16 R17E16-V19 HydrophobicContact CB-CB 4.01Å; E16-V19 HydrophobicContact CB-CG2 4.07Å; E16-V19 HydrophobicContact CG-CB 4.22Å; E16-V19 HydrophobicContact CG-CG2 3.71Å; E16-V19 PolarHBondContact O-N 3.14Å; E16-V19 VanDerWaalsContact O-N 3.12Å; R17-V19 VanDerWaalsContact C-N 3.26Å; R17-V19 PolarHBondContact O-N 2.93Å
20A95.7Very high95.5Very high32 Ų3240 Ų4026%0.26422%0.215SC..  trans-62.5139.5176.600000111.4Y238A20-Y238 HydrophobicContact CB-CD1 4.29Å; A20-Y238 WeakPolarHBondContact CB-O 3.41Å
21K96.8Very high95.6Very high22 Ų2241.9 Ų41.910%0.09622%0.224CC..  trans-104.9114.4172.6-169.866.5171.2-175.40109.5P13 Q14 M15 I23 T35 L283 G284P13-K21 HydrophobicContact CB-CG 4.37Å; Q14-K21 WeakPolarHBondContact O-CE 3.3Å; Q14-K21 PolarHBondContact O-NZ 3.43Å; M15-K21 HydrophobicContact CE-CB 3.59Å; M15-K21 HydrophobicContact CE-CG 4.04Å; M15-K21 HydrophobicContact SD-CB 4.09Å; M15-K21 HydrophobicContact SD-CD 4.14Å; M15-K21 HydrophobicContact SD-CG 3.86Å; K21-I23 HydrophobicContact CG-CG2 4.48Å; K21-T35 WeakPolarHBondContact CE-O 3.47Å; K21-T35 PolarHBondContact NZ-O 3.15Å; K21-T35 PolarHBondContact NZ-OG1 3.21Å; K21-L283 PolarHBondContact N-O 3.36Å; K21-G284 WeakPolarHBondContact O-CA 3.24Å
22V95.4Very high95.6Very high17 Ų1742 Ų4210%0.10323%0.225CC..  trans-79.5126.4174.2-177.20000109.4V63 K65 D107V22-V63 HydrophobicContact CB-CB 4.49Å; V22-V63 HydrophobicContact CB-CG2 3.85Å; V22-V63 HydrophobicContact CG1-CG2 3.6Å; V22-V63 HydrophobicContact CG2-CG2 4.47Å; V22-K65 HydrophobicContact CG1-CD 4.46Å; V22-K65 VanDerWaalsContact CG1-NZ 3.3Å; V22-D107 WeakPolarHBondContact CG1-OD1 3.41Å; V22-D107 HydrophobicContact CG2-CB 4.43Å
23I96.1Very high95.6Very high13 Ų1342 Ų427%0.06723%0.225CC..  trans-123.2152.6168.856.2170.3000110.2K21 L286 I295K21-I23 HydrophobicContact CG-CG2 4.48Å; I23-L286 HydrophobicContact CD1-CB 3.32Å; I23-L286 HydrophobicContact CD1-CD2 4.41Å; I23-L286 HydrophobicContact CD1-CG 4.49Å; I23-L286 HydrophobicContact CG1-CB 3.82Å; I23-I295 HydrophobicContact CB-CD1 4.37Å; I23-I295 HydrophobicContact CD1-CD1 3.75Å; I23-I295 HydrophobicContact CD1-CG1 4.3Å; I23-I295 HydrophobicContact CG1-CD1 4.33Å; I23-I295 HydrophobicContact CG2-CD1 3.29Å
24G94.8Very high95.7Very high6 Ų642 Ų426%0.06223%0.225CC..EExtended strand (participates in β ladder)trans-126147.8-178.100000111.3F32 L33G24-F32 CarbonylContact O-C 3.46Å; G24-F32 VanDerWaalsContact O-CA 3.25Å; G24-F32 WeakPolarHBondContact O-CA 3.32Å; G24-L33 PolarHBondContact N-O 3.23Å; G24-L33 VanDerWaalsContact N-O 3.12Å; G24-L33 PolarHBondContact O-N 3.19Å
25G95.7Very high95.9Very high25 Ų2539.7 Ų39.726%0.25821%0.214SC..EExtended strand (participates in β ladder)trans-98.5151.7166.200000110.6Q288G25-Q288 VanDerWaalsContact CA-OE1 3.3Å
26D94.6Very high96Very high14 Ų1439 Ų398%0.07521%0.211CC..  trans-70.1152.3163.581.32.5000111.1K28 G29 N30 N31 Y66 Q288D26-K28 PolarHBondContact O-N 3.35Å; D26-K28 PolarHBondContact OD1-N 3.09Å; D26-G29 PolarHBondContact O-N 3.19Å; D26-G29 VanDerWaalsContact O-N 3.16Å; D26-G29 WeakPolarHBondContact OD1-CA 3.37Å; D26-G29 PolarHBondContact OD1-N 3.42Å; D26-N30 PolarHBondContact OD1-N 2.99Å; D26-N31 HydrophobicContact CB-CB 4.33Å; D26-N31 VanDerWaalsContact CG-N 3.28Å; D26-N31 PolarHBondContact N-O 3.26Å; D26-N31 PolarHBondContact OD1-N 3.21Å; D26-N31 WeakPolarHBondContact OD2-CB 3.11Å; D26-N31 PolarHBondContact OD2-N 3.09Å; D26-N31 VanDerWaalsContact OD2-N 3.08Å; D26-N31 PolarHBondContact OD2-ND2 3.32Å; D26-Y66 VanDerWaalsContact CA-CD2 3.41Å; D26-Y66 HydrophobicContact CB-CD1 4.33Å; D26-Y66 HydrophobicContact CB-CD2 3.64Å; D26-Y66 HydrophobicContact CB-CE1 4.14Å; D26-Y66 HydrophobicContact CB-CE2 3.43Å; D26-Y66 VanDerWaalsContact CB-CE2 3.43Å; D26-Y66 HydrophobicContact CB-CG 4.11Å; D26-Q288 PolarHBondContact O-NE2 3.28Å; D26-Q288 PolarHBondContact OD1-NE2 2.86Å
27P94.2Very high96.1Very high67 Ų6734.8 Ų34.844%0.43520%0.197SC..THydrogen-bonded Turntrans-65.1-20.8-179.4-24.435.5000113.8G29 A67 P68P27-G29 VanDerWaalsContact C-N 3.31Å; P27-A67 VanDerWaalsContact CG-O 3.28Å; P27-A67 WeakPolarHBondContact CG-O 3.48Å; P27-P68 VanDerWaalsContact CB-O 3.31Å; P27-P68 WeakPolarHBondContact CB-O 3.46Å; P27-P68 VanDerWaalsContact CG-O 3.27Å; P27-P68 WeakPolarHBondContact CG-O 3.47Å
28K94.4Very high96.1Very high146 Ų14630.1 Ų30.164%0.63518%0.181SC*.THydrogen-bonded Turntrans-81.9-10.7179.3-66.6-179.8180174.10112.8D26 N30 K289D26-K28 PolarHBondContact O-N 3.35Å; D26-K28 PolarHBondContact OD1-N 3.09Å; K28-N30 VanDerWaalsContact C-N 3.33Å; K28-N30 PolarHBondContact O-OD1 3.02Å; K28-K289 WeakPolarHBondContact O-CE 3.43Å; K28-K289 PolarHBondContact O-NZ 2.9Å
29G95.1Very high96.4Very high5 Ų528.5 Ų28.55%0.05216%0.164CC..SBendtrans73.819.4-176.500000114.5D26 P27 K289D26-G29 PolarHBondContact O-N 3.19Å; D26-G29 VanDerWaalsContact O-N 3.16Å; D26-G29 WeakPolarHBondContact OD1-CA 3.37Å; D26-G29 PolarHBondContact OD1-N 3.42Å; P27-G29 VanDerWaalsContact C-N 3.31Å; G29-K289 WeakPolarHBondContact O-CD 3.46Å; G29-K289 WeakPolarHBondContact O-CE 3.26Å; G29-K289 PolarHBondContact O-NZ 2.65Å
30N96.1Very high96.5Very high69 Ų6926.4 Ų26.437%0.36915%0.152SC..SBendtrans-103.6-28.4-172.8-64.3-19.2000112.4D26 K28 N44 I45 K289D26-N30 PolarHBondContact OD1-N 2.99Å; K28-N30 VanDerWaalsContact C-N 3.33Å; K28-N30 PolarHBondContact O-OD1 3.02Å; N30-N44 WeakPolarHBondContact O-CA 3.43Å; N30-N44 PolarHBondContact O-ND2 2.77Å; N30-I45 PolarHBondContact O-N 2.95Å; N30-K289 PolarHBondContact OD1-NZ 3.45Å
31N97.5Very high96.6Very high39 Ų3924.9 Ų24.921%0.20914%0.139CC..EExtended strand (participates in β ladder)trans-133.2154-177.7-53.3-72.2000111.1D26 I42 R43 N44 Q288D26-N31 HydrophobicContact CB-CB 4.33Å; D26-N31 VanDerWaalsContact CG-N 3.28Å; D26-N31 PolarHBondContact N-O 3.26Å; D26-N31 PolarHBondContact OD1-N 3.21Å; D26-N31 WeakPolarHBondContact OD2-CB 3.11Å; D26-N31 PolarHBondContact OD2-N 3.09Å; D26-N31 VanDerWaalsContact OD2-N 3.08Å; D26-N31 PolarHBondContact OD2-ND2 3.32Å; N31-I42 HydrophobicContact CB-CG2 3.75Å; N31-R43 CarbonylContact C-O 3.59Å; N31-R43 WeakPolarHBondContact CA-O 3.28Å; N31-R43 WeakPolarHBondContact CB-O 3.49Å; N31-N44 VanDerWaalsContact OD1-CA 3.31Å; N31-N44 WeakPolarHBondContact OD1-CA 3.32Å; N31-Q288 PolarHBondContact O-NE2 2.71Å; N31-Q288 PolarHBondContact O-OE1 3.2Å
32F98.1Very high96.7Very high2 Ų224.3 Ų24.31%0.00914%0.137CC..EExtended strand (participates in β ladder)trans-124.5160.4166.470.1-79.5000109.4G24 Y34 R43 I45 L286 L293 I301 Y303 I316G24-F32 CarbonylContact O-C 3.46Å; G24-F32 VanDerWaalsContact O-CA 3.25Å; G24-F32 WeakPolarHBondContact O-CA 3.32Å; F32-Y34 HydrophobicContact CD2-CD1 4.12Å; F32-Y34 HydrophobicContact CD2-CE1 4.38Å; F32-Y34 AromaticContact CE2-CD1 3.86Å; F32-Y34 HydrophobicContact CE2-CD1 3.86Å; F32-Y34 AromaticContact CE2-CE1 3.72Å; F32-Y34 HydrophobicContact CE2-CE1 3.72Å; F32-Y34 HydrophobicContact CZ-CE1 4.47Å; F32-R43 HydrophobicContact CD1-CB 4.17Å; F32-R43 WeakPolarHBondContact CD1-O 3.21Å; F32-R43 HydrophobicContact CE1-CB 3.56Å; F32-R43 HydrophobicContact CE2-CB 4.29Å; F32-R43 HydrophobicContact CZ-CB 3.64Å; F32-R43 HydrophobicContact CZ-CG 4.36Å; F32-R43 PolarHBondContact N-O 2.89Å; F32-R43 PolarHBondContact O-N 3.18Å; F32-I45 HydrophobicContact CD1-CB 4.04Å; F32-I45 HydrophobicContact CD1-CG1 4.05Å; F32-L286 HydrophobicContact CB-CD2 3.56Å; F32-L293 HydrophobicContact CB-CD1 4.44Å; F32-L293 HydrophobicContact CD1-CD1 4.05Å; F32-L293 HydrophobicContact CD2-CD1 4.09Å; F32-L293 HydrophobicContact CE1-CD1 4.31Å; F32-L293 HydrophobicContact CE2-CD1 4.35Å; F32-L293 HydrophobicContact CG-CD1 3.93Å; F32-L293 HydrophobicContact CZ-CD1 4.45Å; F32-I301 HydrophobicContact CE2-CD1 3.98Å; F32-I301 HydrophobicContact CE2-CG2 4.44Å; F32-I301 HydrophobicContact CZ-CD1 4.27Å; F32-Y303 WeakPolarHBondContact CE1-OH 3.28Å; F32-I316 HydrophobicContact CZ-CD1 4.34Å
33L98.3Very high96.8Very high0 Ų023.8 Ų23.80%013%0.133CC..EExtended strand (participates in β ladder)trans-142.7153.9-175.378106.3000113.1G24 V40 V41 I42 A64 Y66 I73G24-L33 PolarHBondContact N-O 3.23Å; G24-L33 VanDerWaalsContact N-O 3.12Å; G24-L33 PolarHBondContact O-N 3.19Å; L33-V40 HydrophobicContact CD1-CG1 3.78Å; L33-V41 WeakPolarHBondContact CA-O 3.12Å; L33-V41 VanDerWaalsContact CB-O 3.31Å; L33-V41 WeakPolarHBondContact CB-O 3.26Å; L33-I42 HydrophobicContact CB-CG1 4.18Å; L33-A64 HydrophobicContact CD1-CB 3.26Å; L33-A64 WeakPolarHBondContact CD1-O 3.15Å; L33-Y66 HydrophobicContact CD2-CD2 3.1Å; L33-Y66 HydrophobicContact CD2-CE2 3.17Å; L33-Y66 HydrophobicContact CD2-CG 4.19Å; L33-Y66 HydrophobicContact CG-CE2 4.47Å; L33-I73 HydrophobicContact CD2-CD1 4.14Å; L33-I73 HydrophobicContact CD2-CG1 4.45Å
34Y98.5Very high96.8Very high1 Ų124.9 Ų24.90%0.00414%0.139CC..EExtended strand (participates in β ladder)trans-156.1-178.3179.957-93.9000110.3S11 P13 F32 V41 R43 I301S11-Y34 VanDerWaalsContact O-CE2 3.3Å; S11-Y34 WeakPolarHBondContact O-CE2 3.32Å; S11-Y34 PolarHBondContact O-OH 3.42Å; P13-Y34 HydrophobicContact CB-CD2 3.68Å; P13-Y34 HydrophobicContact CB-CE2 4.27Å; P13-Y34 HydrophobicContact CB-CG 4.06Å; P13-Y34 HydrophobicContact CG-CD1 4.15Å; P13-Y34 HydrophobicContact CG-CD2 3.52Å; P13-Y34 HydrophobicContact CG-CE1 4.43Å; P13-Y34 HydrophobicContact CG-CE2 3.84Å; P13-Y34 HydrophobicContact CG-CG 3.68Å; F32-Y34 HydrophobicContact CD2-CD1 4.12Å; F32-Y34 HydrophobicContact CD2-CE1 4.38Å; F32-Y34 AromaticContact CE2-CD1 3.86Å; F32-Y34 HydrophobicContact CE2-CD1 3.86Å; F32-Y34 AromaticContact CE2-CE1 3.72Å; F32-Y34 HydrophobicContact CE2-CE1 3.72Å; F32-Y34 HydrophobicContact CZ-CE1 4.47Å; Y34-V41 HydrophobicContact CD2-CB 4.05Å; Y34-V41 HydrophobicContact CD2-CG2 4.44Å; Y34-V41 HydrophobicContact CE1-CB 4.33Å; Y34-V41 HydrophobicContact CE1-CG1 4.08Å; Y34-V41 HydrophobicContact CE2-CB 3.65Å; Y34-V41 HydrophobicContact CE2-CG1 3.92Å; Y34-V41 HydrophobicContact CE2-CG2 3.94Å; Y34-V41 PolarHBondContact N-O 2.75Å; Y34-V41 PolarHBondContact O-N 2.92Å; Y34-R43 HydrophobicContact CE1-CG 4.35Å; Y34-R43 PolarHBondContact OH-NE 3.09Å; Y34-R43 PolarHBondContact OH-NH2 2.55Å; Y34-I301 HydrophobicContact CD1-CD1 4.5Å; Y34-I301 HydrophobicContact CE1-CD1 3.87Å
35T98.2Very high96.9Very high0 Ų024.7 Ų24.70%014%0.136CC..EExtended strand (participates in β ladder)trans-125145.2-176.872.90000112.7Q14 K21 C39 V40 V61 T62 A64Q14-T35 PolarHBondContact N-O 2.86Å; Q14-T35 VanDerWaalsContact N-O 3.16Å; K21-T35 WeakPolarHBondContact CE-O 3.47Å; K21-T35 PolarHBondContact NZ-O 3.15Å; K21-T35 PolarHBondContact NZ-OG1 3.21Å; T35-C39 WeakPolarHBondContact CA-O 3.31Å; T35-V40 HydrophobicContact CG2-CG2 4.49Å; T35-V61 VanDerWaalsContact CB-O 3.27Å; T35-V61 WeakPolarHBondContact CB-O 3.14Å; T35-V61 HydrophobicContact CG2-CB 4.11Å; T35-V61 HydrophobicContact CG2-CG1 3.66Å; T35-V61 PolarHBondContact OG1-O 2.91Å; T35-T62 PolarHBondContact OG1-O 2.9Å; T35-A64 HydrophobicContact CG2-CB 4.31Å
36N97.6Very high96.9Very high11 Ų1128.9 Ų28.96%0.05915%0.149CC..EExtended strand (participates in β ladder)trans-147.1130.3167.2-174.3-20.7000109.2S11 L12 Q14 K38 C39 T320S11-N36 WeakPolarHBondContact OG-CB 3.42Å; L12-N36 WeakPolarHBondContact O-CB 3.3Å; L12-N36 PolarHBondContact O-ND2 2.95Å; Q14-N36 HydrophobicContact CB-CB 4.21Å; N36-K38 PolarHBondContact O-N 3.23Å; N36-C39 PolarHBondContact N-O 3.44Å; N36-C39 VanDerWaalsContact N-O 3.13Å; N36-C39 WeakPolarHBondContact O-CB 3.4Å; N36-C39 PolarHBondContact O-N 2.71Å; N36-T320 PolarHBondContact ND2-O 3.38Å
37G96.5Very high96.9Very high19 Ų1931.6 Ų31.620%0.19616%0.164CC..THydrogen-bonded Turntrans57.1-127179.600000110.4C39 Q60 V61G37-C39 VanDerWaalsContact C-N 3.3Å; G37-Q60 CarbonylContact O-C 3.58Å; G37-Q60 VanDerWaalsContact O-CA 3.23Å; G37-Q60 WeakPolarHBondContact O-CA 3.37Å; G37-V61 PolarHBondContact O-N 2.81Å
38K97.3Very high96.9Very high67 Ų6729 Ų2929%0.29115%0.147SC..THydrogen-bonded Turntrans-91.19.7178.9-61.8-177.6-175.4-174.10113.6N36 T55 H57 A58 L575N36-K38 PolarHBondContact O-N 3.23Å; K38-T55 HydrophobicContact CB-CG2 4.43Å; K38-H57 WeakPolarHBondContact CB-O 3.27Å; K38-A58 WeakPolarHBondContact CE-O 3.39Å; K38-A58 PolarHBondContact NZ-O 3.02Å; K38-L575 HydrophobicContact CD-CB 4.38Å; K38-L575 HydrophobicContact CD-CD1 4.38Å
39C97.6Very high96.7Very high0 Ų023 Ų230%013%0.125CC..EExtended strand (participates in β ladder)trans-111.5143-169.6-56.20000112.3T35 N36 G37 I53 Y54 T55T35-C39 WeakPolarHBondContact CA-O 3.31Å; N36-C39 PolarHBondContact N-O 3.44Å; N36-C39 VanDerWaalsContact N-O 3.13Å; N36-C39 WeakPolarHBondContact O-CB 3.4Å; N36-C39 PolarHBondContact O-N 2.71Å; G37-C39 VanDerWaalsContact C-N 3.3Å; C39-I53 HydrophobicContact CB-CG2 3.75Å; C39-Y54 WeakPolarHBondContact CA-O 3.46Å; C39-T55 PolarHBondContact SG-OG1 3.48Å
40V98.4Very high96.7Very high0 Ų027.6 Ų27.60%015%0.147CC..EExtended strand (participates in β ladder)trans-98.8125.5156.1-1770000107.3L33 T35 I53 Y54 V61 A64 W85L33-V40 HydrophobicContact CD1-CG1 3.78Å; T35-V40 HydrophobicContact CG2-CG2 4.49Å; V40-I53 WeakPolarHBondContact O-CA 3.21Å; V40-Y54 HydrophobicContact CG2-CD1 4.31Å; V40-Y54 PolarHBondContact N-O 3.13Å; V40-Y54 PolarHBondContact O-N 2.81Å; V40-V61 HydrophobicContact CG2-CG1 3.89Å; V40-A64 HydrophobicContact CB-CB 4.43Å; V40-A64 HydrophobicContact CG1-CB 3.65Å; V40-A64 HydrophobicContact CG2-CB 3.85Å; V40-W85 HydrophobicContact CB-CZ2 4.06Å; V40-W85 HydrophobicContact CG1-CH2 4.42Å; V40-W85 HydrophobicContact CG1-CZ2 4.03Å; V40-W85 HydrophobicContact CG2-CZ2 4.23Å
41V98.3Very high96.6Very high0 Ų025.2 Ų25.20%014%0.137CC..EExtended strand (participates in β ladder)trans-105.6127.6179179.70000108.3A10 L33 Y34 R43 I53A10-V41 HydrophobicContact CB-CG1 3.52Å; L33-V41 WeakPolarHBondContact CA-O 3.12Å; L33-V41 VanDerWaalsContact CB-O 3.31Å; L33-V41 WeakPolarHBondContact CB-O 3.26Å; Y34-V41 HydrophobicContact CD2-CB 4.05Å; Y34-V41 HydrophobicContact CD2-CG2 4.44Å; Y34-V41 HydrophobicContact CE1-CB 4.33Å; Y34-V41 HydrophobicContact CE1-CG1 4.08Å; Y34-V41 HydrophobicContact CE2-CB 3.65Å; Y34-V41 HydrophobicContact CE2-CG1 3.92Å; Y34-V41 HydrophobicContact CE2-CG2 3.94Å; Y34-V41 PolarHBondContact N-O 2.75Å; Y34-V41 PolarHBondContact O-N 2.92Å; V41-R43 HydrophobicContact CG1-CG 4.07Å; V41-I53 HydrophobicContact CG2-CG1 4.44Å
42I97.9Very high96.5Very high10 Ų1026.1 Ų26.15%0.05114%0.142CC..EExtended strand (participates in β ladder)trans-109.5130172.6-57.7165.5000107.2N31 L33 A51 D52 I73 W85N31-I42 HydrophobicContact CB-CG2 3.75Å; L33-I42 HydrophobicContact CB-CG1 4.18Å; I42-A51 CarbonylContact O-C 3.57Å; I42-A51 VanDerWaalsContact O-CA 3.24Å; I42-A51 WeakPolarHBondContact O-CA 3.29Å; I42-D52 HydrophobicContact CB-CB 4.41Å; I42-D52 PolarHBondContact N-O 3.01Å; I42-D52 PolarHBondContact O-N 2.87Å; I42-I73 HydrophobicContact CD1-CD1 3.82Å; I42-I73 HydrophobicContact CG1-CD1 4.28Å; I42-W85 HydrophobicContact CD1-CH2 3.88Å; I42-W85 HydrophobicContact CD1-CZ3 4.23Å
43R97.2Very high96.4Very high6 Ų627.1 Ų27.12%0.02315%0.147CC..EExtended strand (participates in β ladder)trans-127.6142.9176.6-74.3-169172.7-179.9-1.6110.9A10 S11 N31 F32 Y34 V41 A51A10-R43 PolarHBondContact O-NH2 2.89Å; S11-R43 PolarHBondContact O-NH2 2.84Å; N31-R43 CarbonylContact C-O 3.59Å; N31-R43 WeakPolarHBondContact CA-O 3.28Å; N31-R43 WeakPolarHBondContact CB-O 3.49Å; F32-R43 HydrophobicContact CD1-CB 4.17Å; F32-R43 WeakPolarHBondContact CD1-O 3.21Å; F32-R43 HydrophobicContact CE1-CB 3.56Å; F32-R43 HydrophobicContact CE2-CB 4.29Å; F32-R43 HydrophobicContact CZ-CB 3.64Å; F32-R43 HydrophobicContact CZ-CG 4.36Å; F32-R43 PolarHBondContact N-O 2.89Å; F32-R43 PolarHBondContact O-N 3.18Å; Y34-R43 HydrophobicContact CE1-CG 4.35Å; Y34-R43 PolarHBondContact OH-NE 3.09Å; Y34-R43 PolarHBondContact OH-NH2 2.55Å; V41-R43 HydrophobicContact CG1-CG 4.07Å; R43-A51 HydrophobicContact CG-CB 3.89Å
44N97Very high96.4Very high36 Ų3627.3 Ų27.319%0.19315%0.148CC..EExtended strand (participates in β ladder)trans-66.7135.5168.3-176-87.2000109.9N30 N31 E46 N47 P48 I50N30-N44 WeakPolarHBondContact O-CA 3.43Å; N30-N44 PolarHBondContact O-ND2 2.77Å; N31-N44 VanDerWaalsContact OD1-CA 3.31Å; N31-N44 WeakPolarHBondContact OD1-CA 3.32Å; N44-E46 WeakPolarHBondContact OD1-CB 3.34Å; N44-E46 PolarHBondContact OD1-N 2.9Å; N44-N47 WeakPolarHBondContact CB-O 3.5Å; N44-N47 CarbonylContact O-C 3.45Å; N44-N47 PolarHBondContact OD1-N 3.1Å; N44-P48 VanDerWaalsContact O-CA 3.26Å; N44-P48 WeakPolarHBondContact O-CA 3.44Å; N44-I50 HydrophobicContact CB-CB 4.02Å; N44-I50 HydrophobicContact CB-CG2 4.4Å; N44-I50 PolarHBondContact N-O 2.87Å
45I97Very high96.2Very high1 Ų127.9 Ų27.91%0.00515%0.152CC..SBendtrans-77.4-30.3-175.1-159.9165.1000112.5N30 F32 Q288 H291 L293 Y303N30-I45 PolarHBondContact O-N 2.95Å; F32-I45 HydrophobicContact CD1-CB 4.04Å; F32-I45 HydrophobicContact CD1-CG1 4.05Å; I45-Q288 HydrophobicContact CD1-CB 3.82Å; I45-Q288 HydrophobicContact CD1-CG 4.26Å; I45-H291 HydrophobicContact CD1-CB 3.62Å; I45-H291 HydrophobicContact CG1-CB 3.94Å; I45-L293 HydrophobicContact CD1-CD1 4.14Å; I45-L293 HydrophobicContact CG1-CD1 4.3Å; I45-Y303 HydrophobicContact CG1-CE1 4.33Å; I45-Y303 WeakPolarHBondContact O-CE1 3.11Å; I45-Y303 PolarHBondContact O-OH 2.78Å; I45-Y303 VanDerWaalsContact O-OH 3.04Å
46E95.9Very high96.2Very high113 Ų11330.5 Ų30.553%0.52816%0.164SC..SBendtrans-78.8-46.5177.3-63.9-63.8163.900111.2N44 H291 R314N44-E46 WeakPolarHBondContact OD1-CB 3.34Å; N44-E46 PolarHBondContact OD1-N 2.9Å; E46-H291 IonicContact OE1-CD2 2.83Å; E46-H291 IonicContact OE1-CE1 3.84Å; E46-H291 IonicContact OE1-NE2 3.5Å; E46-H291 PolarHBondContact OE1-NE2 3.17Å; E46-H291 IonicContact OE2-CE1 3.73Å; E46-H291 PolarHBondContact OE2-CE1 2.76Å; E46-H291 IonicContact OE2-NE2 3.72Å; E46-H291 PolarHBondContact OE2-NE2 2.99Å; E46-H291 VanDerWaalsContact OE2-NE2 3.17Å; E46-R314 PolarHBondContact O-NH1 3.4Å
47N94.3Very high96.2Very high72 Ų7230 Ų3039%0.38516%0.161SC..  trans-122.988.8178.4-173.10.2000111.5N44 A49 I50N44-N47 WeakPolarHBondContact CB-O 3.5Å; N44-N47 CarbonylContact O-C 3.45Å; N44-N47 PolarHBondContact OD1-N 3.1Å; N47-A49 PolarHBondContact O-N 3.37Å; N47-A49 VanDerWaalsContact O-N 3.09Å; N47-A49 WeakPolarHBondContact OD1-CB 3.27Å; N47-A49 PolarHBondContact OD1-N 3.25Å; N47-I50 HydrophobicContact CB-CD1 4.15Å; N47-I50 HydrophobicContact CB-CG1 4.39Å; N47-I50 WeakPolarHBondContact O-CB 3.42Å; N47-I50 PolarHBondContact O-N 3.43Å
48P93.3Very high96.2Very high12 Ų1231.8 Ų31.88%0.07817%0.174CC..THydrogen-bonded Turntrans-70.2-6.2-174.828.7-35.4000114.9N44 I316N44-P48 VanDerWaalsContact O-CA 3.26Å; N44-P48 WeakPolarHBondContact O-CA 3.44Å; P48-I316 HydrophobicContact CB-CD1 3.33Å; P48-I316 HydrophobicContact CB-CG1 4.13Å; P48-I316 HydrophobicContact CG-CD1 3.62Å; P48-I316 HydrophobicContact CG-CG1 3.92Å
49A91Very high96.2Very high21 Ų2133 Ų3317%0.17418%0.18CC..THydrogen-bonded Turntrans-69.6-21.1168.300000112N47 A51 T353N47-A49 PolarHBondContact O-N 3.37Å; N47-A49 VanDerWaalsContact O-N 3.09Å; N47-A49 WeakPolarHBondContact OD1-CB 3.27Å; N47-A49 PolarHBondContact OD1-N 3.25Å; A49-A51 PolarHBondContact O-N 3.21Å; A49-T353 WeakPolarHBondContact CB-O 3.46Å
50I94.3Very high96.2Very high100 Ų10036.5 Ų36.551%0.51320%0.197SC..  trans-83.8109.9170.8-55.5174.2000107.9N44 N47N44-I50 HydrophobicContact CB-CB 4.02Å; N44-I50 HydrophobicContact CB-CG2 4.4Å; N44-I50 PolarHBondContact N-O 2.87Å; N47-I50 HydrophobicContact CB-CD1 4.15Å; N47-I50 HydrophobicContact CB-CG1 4.39Å; N47-I50 WeakPolarHBondContact O-CB 3.42Å; N47-I50 PolarHBondContact O-N 3.43Å
51A95.3Very high96.2Very high20 Ų2036.5 Ų36.517%0.16520%0.197CC..EExtended strand (participates in β ladder)trans-134.6152.8-179.200000112.1A10 I42 R43 A49A10-A51 HydrophobicContact CB-CB 3.72Å; I42-A51 CarbonylContact O-C 3.57Å; I42-A51 VanDerWaalsContact O-CA 3.24Å; I42-A51 WeakPolarHBondContact O-CA 3.29Å; R43-A51 HydrophobicContact CG-CB 3.89Å; A49-A51 PolarHBondContact O-N 3.21Å
52D95.2Very high96.1Very high57 Ų5737.5 Ų37.531%0.30520%0.203SC..EExtended strand (participates in β ladder)trans-131152.8171.8-158.1-1.5000109.6I42 H92I42-D52 HydrophobicContact CB-CB 4.41Å; I42-D52 PolarHBondContact N-O 3.01Å; I42-D52 PolarHBondContact O-N 2.87Å; D52-H92 IonicContact OD1-NE2 3.67Å; D52-H92 IonicContact OD2-CE1 3.55Å; D52-H92 PolarHBondContact OD2-CE1 3.27Å; D52-H92 IonicContact OD2-NE2 2.95Å; D52-H92 PolarHBondContact OD2-NE2 3.44Å; D52-H92 VanDerWaalsContact OD2-NE2 3.08Å
53I95.8Very high96.2Very high24 Ų2437 Ų3712%0.12320%0.2CC..EExtended strand (participates in β ladder)trans-138.6126.5-172.4-54.8-176.3000111.2V8 A10 C39 V40 V41 T55 T597V8-I53 HydrophobicContact CG1-CD1 3.4Å; V8-I53 HydrophobicContact CG1-CG1 3.88Å; A10-I53 HydrophobicContact CB-CD1 4.03Å; A10-I53 HydrophobicContact CB-CG1 4.47Å; C39-I53 HydrophobicContact CB-CG2 3.75Å; V40-I53 WeakPolarHBondContact O-CA 3.21Å; V41-I53 HydrophobicContact CG2-CG1 4.44Å; I53-T55 WeakPolarHBondContact CG2-OG1 3.44Å; I53-T597 HydrophobicContact CD1-CG2 3.45Å; I53-T597 VanDerWaalsContact CD1-CG2 3.45Å
54Y97.1Very high96.2Very high4 Ų436.8 Ų36.82%0.01620%0.2CC..EExtended strand (participates in β ladder)trans-101.4122169.9176.6-104.7000111C39 V40 E56 R83 W85 H92C39-Y54 WeakPolarHBondContact CA-O 3.46Å; V40-Y54 HydrophobicContact CG2-CD1 4.31Å; V40-Y54 PolarHBondContact N-O 3.13Å; V40-Y54 PolarHBondContact O-N 2.81Å; Y54-E56 HydrophobicContact CD2-CG 4.28Å; Y54-E56 HydrophobicContact CE1-CB 4.16Å; Y54-E56 HydrophobicContact CE2-CB 4.04Å; Y54-E56 VanDerWaalsContact CE2-CD 3.47Å; Y54-E56 HydrophobicContact CE2-CG 3.57Å; Y54-E56 WeakPolarHBondContact CE2-OE2 3.25Å; Y54-E56 WeakPolarHBondContact OH-CB 3.45Å; Y54-E56 PolarHBondContact OH-OE2 3.17Å; Y54-R83 PolarHBondContact OH-NE 3.34Å; Y54-R83 PolarHBondContact OH-NH2 3.1Å; Y54-W85 HydrophobicContact CD1-CD2 4.14Å; Y54-W85 AromaticContact CD1-CE2 3.6Å; Y54-W85 HydrophobicContact CD1-CG 4.48Å; Y54-W85 HydrophobicContact CD1-CH2 4.41Å; Y54-W85 AromaticContact CD1-CZ2 3.77Å; Y54-W85 HydrophobicContact CD1-CZ2 3.77Å; Y54-W85 AromaticContact CD1-NE1 3.68Å; Y54-W85 HydrophobicContact CD2-CD2 4.06Å; Y54-W85 HydrophobicContact CD2-CE3 4.12Å; Y54-W85 HydrophobicContact CD2-CG 4.45Å; Y54-W85 HydrophobicContact CD2-CZ3 4.39Å; Y54-W85 AromaticContact CE1-CD1 3.68Å; Y54-W85 HydrophobicContact CE1-CD2 4.23Å; Y54-W85 AromaticContact CE1-CE2 3.9Å; Y54-W85 HydrophobicContact CE1-CG 4.08Å; Y54-W85 AromaticContact CE1-NE1 3.56Å; Y54-W85 HydrophobicContact CE2-CB 4.28Å; Y54-W85 HydrophobicContact CE2-CD2 4.15Å; Y54-W85 HydrophobicContact CE2-CG 4.06Å; Y54-W85 HydrophobicContact CG-CD2 4.03Å; Y54-W85 AromaticContact CG-CE2 3.81Å; Y54-W85 HydrophobicContact CG-CE3 4.23Å; Y54-W85 AromaticContact CG-CH2 3.98Å; Y54-W85 HydrophobicContact CG-CH2 3.98Å; Y54-W85 AromaticContact CG-CZ2 3.8Å; Y54-W85 HydrophobicContact CG-CZ2 3.8Å; Y54-W85 HydrophobicContact CG-CZ3 4.21Å; Y54-W85 AromaticContact CZ-CD1 3.79Å; Y54-W85 AromaticContact CZ-CG 3.84Å; Y54-H92 HydrophobicContact CD2-CB 3.58Å; Y54-H92 HydrophobicContact CE2-CB 4.03Å
55T96.1Very high96.3Very high13 Ų1336.6 Ų36.68%0.0820%0.197CC..  trans-133.879.3-176.4-46.90000111.7K38 C39 I53 R574 L575K38-T55 HydrophobicContact CB-CG2 4.43Å; C39-T55 PolarHBondContact SG-OG1 3.48Å; I53-T55 WeakPolarHBondContact CG2-OG1 3.44Å; T55-R574 VanDerWaalsContact CG2-O 3.25Å; T55-R574 WeakPolarHBondContact CG2-O 3.25Å; T55-R574 WeakPolarHBondContact O-CD 3.46Å; T55-L575 HydrophobicContact CG2-CB 4.33Å; T55-L575 HydrophobicContact CG2-CD1 4.34Å
56E96.6Very high96.4Very high54 Ų5437.9 Ų37.925%0.25220%0.202SC..  trans-134-2.8175.3-56.3-170.8158.300114.1Y54 A58 R83 R574Y54-E56 HydrophobicContact CD2-CG 4.28Å; Y54-E56 HydrophobicContact CE1-CB 4.16Å; Y54-E56 HydrophobicContact CE2-CB 4.04Å; Y54-E56 VanDerWaalsContact CE2-CD 3.47Å; Y54-E56 HydrophobicContact CE2-CG 3.57Å; Y54-E56 WeakPolarHBondContact CE2-OE2 3.25Å; Y54-E56 WeakPolarHBondContact OH-CB 3.45Å; Y54-E56 PolarHBondContact OH-OE2 3.17Å; E56-A58 PolarHBondContact O-N 3.08Å; E56-R83 IonicContact OE2-CZ 2.63Å; E56-R83 IonicContact OE2-NH2 3.34Å; E56-R83 PolarHBondContact OE2-NH2 3.24Å; E56-R574 IonicContact OE1-NH1 2.86Å
57H97.9Very high96.5Very high0 Ų032.5 Ų32.50%018%0.177CC..  trans-70.5131170-79-95.5000109.9K38 H59 V61 S75 D77 L575K38-H57 WeakPolarHBondContact CB-O 3.27Å; H57-H59 VanDerWaalsContact C-N 3.27Å; H57-H59 WeakPolarHBondContact CB-O 3.07Å; H57-H59 PolarHBondContact O-N 2.9Å; H57-V61 HydrophobicContact CB-CG2 3.49Å; H57-V61 VanDerWaalsContact CB-CG2 3.49Å; H57-V61 VanDerWaalsContact CG-CG2 3.5Å; H57-S75 PolarHBondContact CE1-O 3.47Å; H57-S75 VanDerWaalsContact CE1-O 3.27Å; H57-S75 WeakPolarHBondContact NE2-CB 3.31Å; H57-S75 PolarHBondContact NE2-O 2.86Å; H57-S75 PolarHBondContact NE2-OG 2.94Å; H57-D77 IonicContact CE1-OD2 3.92Å; H57-D77 IonicContact CG-OD2 2.82Å; H57-D77 IonicContact ND1-OD2 3.82Å; H57-D77 PolarHBondContact ND1-OD2 2.82Å; H57-L575 WeakPolarHBondContact O-CD1 3.41Å
58A96.1Very high96.6Very high57 Ų5731.3 Ų31.347%0.47117%0.173SC..SBendtrans-71.2-27.117400000112.3K38 E56K38-A58 WeakPolarHBondContact CE-O 3.39Å; K38-A58 PolarHBondContact NZ-O 3.02Å; E56-A58 PolarHBondContact O-N 3.08Å
59H97.5Very high96.8Very high92 Ų9232.8 Ų32.843%0.42618%0.184SC..SBendtrans-113.9170.8-177.8-57.7101.2000111.6H57 V61 D77 V78 S79H57-H59 VanDerWaalsContact C-N 3.27Å; H57-H59 WeakPolarHBondContact CB-O 3.07Å; H57-H59 PolarHBondContact O-N 2.9Å; H59-V61 PolarHBondContact O-N 3.38Å; H59-D77 HydrophobicContact CB-CB 4.3Å; H59-V78 HydrophobicContact CB-CG2 3.81Å; H59-S79 PolarHBondContact ND1-OG 3.49Å
60Q97.6Very high97.1Very high74 Ų7432.4 Ų32.435%0.34618%0.183SC..  trans-62.8123.8-179.5-175.9-170.6400111.7Q14 G37 D77 V78Q14-Q60 VanDerWaalsContact NE2-NE2 3.19Å; G37-Q60 CarbonylContact O-C 3.58Å; G37-Q60 VanDerWaalsContact O-CA 3.23Å; G37-Q60 WeakPolarHBondContact O-CA 3.37Å; Q60-D77 CarbonylContact O-C 3.55Å; Q60-D77 VanDerWaalsContact O-CA 3.26Å; Q60-D77 WeakPolarHBondContact O-CA 3.31Å; Q60-D77 WeakPolarHBondContact O-CB 3.21Å; Q60-V78 HydrophobicContact CB-CG1 4.01Å; Q60-V78 HydrophobicContact CB-CG2 4.06Å; Q60-V78 HydrophobicContact CG-CG1 4.45Å; Q60-V78 PolarHBondContact O-N 3.04Å
61V98.2Very high97.2Very high1 Ų133 Ų331%0.00618%0.181CC..EExtended strand (participates in β ladder)trans-80.5131.2178.7-1640000109.7T35 G37 V40 H57 H59 G76T35-V61 VanDerWaalsContact CB-O 3.27Å; T35-V61 WeakPolarHBondContact CB-O 3.14Å; T35-V61 HydrophobicContact CG2-CB 4.11Å; T35-V61 HydrophobicContact CG2-CG1 3.66Å; T35-V61 PolarHBondContact OG1-O 2.91Å; G37-V61 PolarHBondContact O-N 2.81Å; V40-V61 HydrophobicContact CG2-CG1 3.89Å; H57-V61 HydrophobicContact CB-CG2 3.49Å; H57-V61 VanDerWaalsContact CB-CG2 3.49Å; H57-V61 VanDerWaalsContact CG-CG2 3.5Å; H59-V61 PolarHBondContact O-N 3.38Å; V61-G76 WeakPolarHBondContact CG1-O 3.35Å
62T98Very high97.4Very high20 Ų2034.3 Ų34.312%0.12318%0.183CC..EExtended strand (participates in β ladder)trans-106.4-34.6-173.450.80000113T35 G76 V78 K104 V105T35-T62 PolarHBondContact OG1-O 2.9Å; T62-G76 PolarHBondContact N-O 3.39Å; T62-G76 PolarHBondContact OG1-O 3.14Å; T62-G76 VanDerWaalsContact OG1-O 3.11Å; T62-V78 HydrophobicContact CG2-CG1 3.58Å; T62-K104 HydrophobicContact CG2-CD 4.38Å; T62-K104 HydrophobicContact CG2-CG 3.93Å; T62-V105 WeakPolarHBondContact CB-O 3.37Å; T62-V105 PolarHBondContact OG1-O 3.24Å
63V98.4Very high97.5Very high0 Ų031.6 Ų31.60%017%0.168CC..EExtended strand (participates in β ladder)trans-150.8149.4-178.259.10000110.5V22 K65 S75 G76 V105 I108V22-V63 HydrophobicContact CB-CB 4.49Å; V22-V63 HydrophobicContact CB-CG2 3.85Å; V22-V63 HydrophobicContact CG1-CG2 3.6Å; V22-V63 HydrophobicContact CG2-CG2 4.47Å; V63-K65 HydrophobicContact CG2-CG 4.37Å; V63-S75 CarbonylContact O-C 3.38Å; V63-S75 WeakPolarHBondContact O-CA 3.28Å; V63-G76 PolarHBondContact N-O 2.73Å; V63-G76 PolarHBondContact O-N 2.8Å; V63-V105 HydrophobicContact CG1-CB 4.47Å; V63-V105 HydrophobicContact CG1-CG1 3.66Å; V63-I108 HydrophobicContact CG1-CD1 3.82Å; V63-I108 HydrophobicContact CG1-CG1 3.8Å
64A98.6Very high97.7Very high2 Ų230.5 Ų30.52%0.01716%0.162CC..EExtended strand (participates in β ladder)trans-143.7150.4168.500000110L33 T35 V40 I73 A74L33-A64 HydrophobicContact CD1-CB 3.26Å; L33-A64 WeakPolarHBondContact CD1-O 3.15Å; T35-A64 HydrophobicContact CG2-CB 4.31Å; V40-A64 HydrophobicContact CB-CB 4.43Å; V40-A64 HydrophobicContact CG1-CB 3.65Å; V40-A64 HydrophobicContact CG2-CB 3.85Å; A64-I73 HydrophobicContact CB-CG2 3.97Å; A64-A74 CarbonylContact C-O 3.56Å; A64-A74 VanDerWaalsContact CA-O 3.27Å; A64-A74 WeakPolarHBondContact CA-O 3.43Å
65K98.6Very high97.8Very high31 Ų3130.3 Ų30.314%0.13516%0.162CC..EExtended strand (participates in β ladder)trans-147.2134.5-178.3-62-75.6-174.2149.60111.1V22 V63 I73 A74 D107 I108 W110V22-K65 HydrophobicContact CG1-CD 4.46Å; V22-K65 VanDerWaalsContact CG1-NZ 3.3Å; V63-K65 HydrophobicContact CG2-CG 4.37Å; K65-I73 WeakPolarHBondContact O-CA 3.49Å; K65-A74 PolarHBondContact N-O 2.57Å; K65-A74 PolarHBondContact O-N 2.95Å; K65-D107 VanDerWaalsContact CE-OD1 3.23Å; K65-D107 WeakPolarHBondContact CE-OD1 3.41Å; K65-D107 IonicContact NZ-OD1 2.71Å; K65-D107 PolarHBondContact NZ-OD1 3.48Å; K65-I108 HydrophobicContact CB-CG2 4.39Å; K65-I108 WeakPolarHBondContact CE-O 3.37Å; K65-I108 HydrophobicContact CG-CB 3.91Å; K65-I108 HydrophobicContact CG-CG2 4.29Å; K65-I108 WeakPolarHBondContact CG-O 3.26Å; K65-W110 PolarHBondContact O-NE1 3.22Å
66Y98.3Very high97.9Very high28 Ų2829.7 Ų29.711%0.1116%0.158CC..EExtended strand (participates in β ladder)trans-64.2141.6166.1-82.2-82.7000110.8D26 L33 Y72 I73 T87 W110D26-Y66 VanDerWaalsContact CA-CD2 3.41Å; D26-Y66 HydrophobicContact CB-CD1 4.33Å; D26-Y66 HydrophobicContact CB-CD2 3.64Å; D26-Y66 HydrophobicContact CB-CE1 4.14Å; D26-Y66 HydrophobicContact CB-CE2 3.43Å; D26-Y66 VanDerWaalsContact CB-CE2 3.43Å; D26-Y66 HydrophobicContact CB-CG 4.11Å; L33-Y66 HydrophobicContact CD2-CD2 3.1Å; L33-Y66 HydrophobicContact CD2-CE2 3.17Å; L33-Y66 HydrophobicContact CD2-CG 4.19Å; L33-Y66 HydrophobicContact CG-CE2 4.47Å; Y66-Y72 WeakPolarHBondContact CA-O 3.39Å; Y66-I73 HydrophobicContact CD1-CD1 4.12Å; Y66-I73 HydrophobicContact CD1-CG1 3.63Å; Y66-I73 HydrophobicContact CD2-CD1 4.29Å; Y66-I73 HydrophobicContact CD2-CG1 4.15Å; Y66-I73 HydrophobicContact CE1-CD1 3.71Å; Y66-I73 HydrophobicContact CE1-CG1 3.75Å; Y66-I73 HydrophobicContact CE2-CD1 3.88Å; Y66-I73 HydrophobicContact CE2-CG1 4.24Å; Y66-I73 HydrophobicContact CG-CD1 4.38Å; Y66-I73 HydrophobicContact CG-CG1 3.84Å; Y66-T87 HydrophobicContact CD1-CG2 4.42Å; Y66-T87 HydrophobicContact CE1-CG2 3.82Å; Y66-W110 VanDerWaalsContact O-CD1 3.27Å
67A98.3Very high98Very high0 Ų027.1 Ų27.10%015%0.146CC..  trans-65.5146.2157.600000109.3P27 S69 G70 Y72 W110P27-A67 VanDerWaalsContact CG-O 3.28Å; P27-A67 WeakPolarHBondContact CG-O 3.48Å; A67-S69 PolarHBondContact O-N 3.1Å; A67-S69 VanDerWaalsContact O-N 3.09Å; A67-G70 WeakPolarHBondContact O-CA 3.49Å; A67-G70 PolarHBondContact O-N 3.4Å; A67-Y72 PolarHBondContact N-O 3.37Å; A67-W110 HydrophobicContact CB-CD2 3.81Å; A67-W110 HydrophobicContact CB-CE3 3.9Å; A67-W110 HydrophobicContact CB-CG 4.36Å; A67-W110 HydrophobicContact CB-CH2 4.06Å; A67-W110 HydrophobicContact CB-CZ2 3.97Å; A67-W110 HydrophobicContact CB-CZ3 4.03Å
68P97.4Very high98Very high47 Ų4729.3 Ų29.331%0.30516%0.159SC..THydrogen-bonded Turntrans-55.7-26.4177-31.337.7000114.7P27 G70 W110 T111 E112 S114P27-P68 VanDerWaalsContact CB-O 3.31Å; P27-P68 WeakPolarHBondContact CB-O 3.46Å; P27-P68 VanDerWaalsContact CG-O 3.27Å; P27-P68 WeakPolarHBondContact CG-O 3.47Å; P68-G70 PolarHBondContact O-N 2.99Å; P68-W110 VanDerWaalsContact CD-CB 3.47Å; P68-W110 HydrophobicContact CG-CB 4.22Å; P68-T111 WeakPolarHBondContact CG-O 3.47Å; P68-E112 WeakPolarHBondContact CB-O 3.32Å; P68-S114 WeakPolarHBondContact CD-OG 3.23Å
69S97.1Very high98.1Very high43 Ų4328.5 Ų28.530%0.30115%0.15SC..THydrogen-bonded Turntrans-64.2-23.917265.50000114A67 F71 S114A67-S69 PolarHBondContact O-N 3.1Å; A67-S69 VanDerWaalsContact O-N 3.09Å; S69-F71 PolarHBondContact O-N 3.49Å; S69-F71 PolarHBondContact OG-N 3.34Å; S69-S114 PolarHBondContact N-OG 2.88Å
70G96.8Very high98.1Very high14 Ų1424.1 Ų24.114%0.14413%0.13CC..SBendtrans748.5-175.100000114.4A67 P68 T87A67-G70 WeakPolarHBondContact O-CA 3.49Å; A67-G70 PolarHBondContact O-N 3.4Å; P68-G70 PolarHBondContact O-N 2.99Å; G70-T87 PolarHBondContact O-OG1 2.91Å
71F96.9Very high98.1Very high111 Ų11123 Ų2349%0.48712%0.124SC..SBendtrans-91.1-25.1179.3-58.7-37.4000113.3S69 T87 T88S69-F71 PolarHBondContact O-N 3.49Å; S69-F71 PolarHBondContact OG-N 3.34Å; F71-T87 PolarHBondContact O-N 2.84Å; F71-T87 PolarHBondContact O-OG1 2.92Å; F71-T88 HydrophobicContact CB-CG2 4.33Å; F71-T88 HydrophobicContact CD1-CG2 3.84Å; F71-T88 HydrophobicContact CG-CG2 4.47Å
72Y98.3Very high98.1Very high49 Ų4923 Ų2319%0.19212%0.124CC..EExtended strand (participates in β ladder)trans-129.6150.6-175.8-54.1-63.2000111.9Y66 A67 I84 W85 K95 W133Y66-Y72 WeakPolarHBondContact CA-O 3.39Å; A67-Y72 PolarHBondContact N-O 3.37Å; Y72-I84 HydrophobicContact CG-CG2 4.48Å; Y72-W85 VanDerWaalsContact CA-O 3.28Å; Y72-W85 WeakPolarHBondContact CA-O 3.47Å; Y72-K95 HydrophobicContact CD1-CG 4.15Å; Y72-K95 HydrophobicContact CE1-CD 4.45Å; Y72-K95 HydrophobicContact CE1-CG 3.86Å; Y72-W133 HydrophobicContact CD1-CZ3 4.35Å; Y72-W133 HydrophobicContact CD2-CE3 4.36Å; Y72-W133 AromaticContact CD2-CH2 3.93Å; Y72-W133 HydrophobicContact CD2-CH2 3.93Å; Y72-W133 AromaticContact CD2-CZ3 3.78Å; Y72-W133 HydrophobicContact CD2-CZ3 3.78Å; Y72-W133 HydrophobicContact CE1-CH2 4.35Å; Y72-W133 HydrophobicContact CE1-CZ3 4.26Å; Y72-W133 AromaticContact CE2-CH2 3.32Å; Y72-W133 HydrophobicContact CE2-CH2 3.32Å; Y72-W133 HydrophobicContact CE2-CZ2 4.03Å; Y72-W133 AromaticContact CE2-CZ3 3.64Å; Y72-W133 HydrophobicContact CE2-CZ3 3.64Å; Y72-W133 HydrophobicContact CG-CZ3 4.14Å; Y72-W133 AromaticContact CZ-CH2 3.58Å; Y72-W133 AromaticContact CZ-CZ3 3.9Å
73I98.7Very high98.2Very high0 Ų023.4 Ų23.40%012%0.123CC..EExtended strand (participates in β ladder)trans-112.8138.9160.5-76.9162.5000108.2L33 I42 A64 K65 Y66 I84 W85 T87L33-I73 HydrophobicContact CD2-CD1 4.14Å; L33-I73 HydrophobicContact CD2-CG1 4.45Å; I42-I73 HydrophobicContact CD1-CD1 3.82Å; I42-I73 HydrophobicContact CG1-CD1 4.28Å; A64-I73 HydrophobicContact CB-CG2 3.97Å; K65-I73 WeakPolarHBondContact O-CA 3.49Å; Y66-I73 HydrophobicContact CD1-CD1 4.12Å; Y66-I73 HydrophobicContact CD1-CG1 3.63Å; Y66-I73 HydrophobicContact CD2-CD1 4.29Å; Y66-I73 HydrophobicContact CD2-CG1 4.15Å; Y66-I73 HydrophobicContact CE1-CD1 3.71Å; Y66-I73 HydrophobicContact CE1-CG1 3.75Å; Y66-I73 HydrophobicContact CE2-CD1 3.88Å; Y66-I73 HydrophobicContact CE2-CG1 4.24Å; Y66-I73 HydrophobicContact CG-CD1 4.38Å; Y66-I73 HydrophobicContact CG-CG1 3.84Å; I73-I84 WeakPolarHBondContact O-CA 3.37Å; I73-W85 HydrophobicContact CB-CD2 4.15Å; I73-W85 HydrophobicContact CB-CE3 4.47Å; I73-W85 HydrophobicContact CB-CH2 4.05Å; I73-W85 HydrophobicContact CB-CZ2 3.63Å; I73-W85 HydrophobicContact CB-CZ3 4.43Å; I73-W85 HydrophobicContact CD1-CH2 3.4Å; I73-W85 VanDerWaalsContact CD1-CH2 3.4Å; I73-W85 HydrophobicContact CD1-CZ2 3.76Å; I73-W85 HydrophobicContact CD1-CZ3 3.94Å; I73-W85 HydrophobicContact CG1-CH2 4.33Å; I73-W85 HydrophobicContact CG1-CZ2 4.32Å; I73-W85 HydrophobicContact CG2-CH2 4.2Å; I73-W85 HydrophobicContact CG2-CZ2 3.4Å; I73-W85 PolarHBondContact N-O 3.14Å; I73-W85 VanDerWaalsContact N-O 3.08Å; I73-W85 PolarHBondContact O-N 2.62Å; I73-T87 HydrophobicContact CB-CG2 4.05Å; I73-T87 HydrophobicContact CD1-CG2 3.53Å; I73-T87 HydrophobicContact CG1-CG2 3.61Å
74A98.8Very high98.2Very high0 Ų023.4 Ų23.40%012%0.123CC..EExtended strand (participates in β ladder)trans-100.2126.3159.800000109A64 K65 I82 R83 I84 I108 W110 I117A64-A74 CarbonylContact C-O 3.56Å; A64-A74 VanDerWaalsContact CA-O 3.27Å; A64-A74 WeakPolarHBondContact CA-O 3.43Å; K65-A74 PolarHBondContact N-O 2.57Å; K65-A74 PolarHBondContact O-N 2.95Å; A74-I82 HydrophobicContact CB-CG2 4.27Å; A74-R83 CarbonylContact C-O 3.54Å; A74-R83 WeakPolarHBondContact CA-O 3.49Å; A74-I84 HydrophobicContact CB-CG1 4.22Å; A74-I108 HydrophobicContact CB-CD1 4.42Å; A74-I108 HydrophobicContact CB-CG2 4.23Å; A74-W110 HydrophobicContact CB-CZ2 3.53Å; A74-I117 HydrophobicContact CB-CD1 4.13Å
75S98.8Very high98.2Very high0 Ų023.3 Ų23.30%012%0.122CC..EExtended strand (participates in β ladder)trans-122.7136.5175.9530000111H57 V63 I82 R83 W85H57-S75 PolarHBondContact CE1-O 3.47Å; H57-S75 VanDerWaalsContact CE1-O 3.27Å; H57-S75 WeakPolarHBondContact NE2-CB 3.31Å; H57-S75 PolarHBondContact NE2-O 2.86Å; H57-S75 PolarHBondContact NE2-OG 2.94Å; V63-S75 CarbonylContact O-C 3.38Å; V63-S75 WeakPolarHBondContact O-CA 3.28Å; S75-I82 CarbonylContact O-C 3.58Å; S75-I82 VanDerWaalsContact O-CA 3.31Å; S75-I82 WeakPolarHBondContact O-CA 3.44Å; S75-R83 PolarHBondContact N-O 3.43Å; S75-R83 PolarHBondContact O-N 2.81Å; S75-W85 PolarHBondContact OG-NE1 3.31Å
76G98.6Very high98.1Very high0 Ų022.4 Ų22.40%012%0.119CC..EExtended strand (participates in β ladder)trans-118.3147.7-177.400000112.7V61 T62 V63 K81V61-G76 WeakPolarHBondContact CG1-O 3.35Å; T62-G76 PolarHBondContact N-O 3.39Å; T62-G76 PolarHBondContact OG1-O 3.14Å; T62-G76 VanDerWaalsContact OG1-O 3.11Å; V63-G76 PolarHBondContact N-O 2.73Å; V63-G76 PolarHBondContact O-N 2.8Å; G76-K81 VanDerWaalsContact CA-O 3.29Å; G76-K81 WeakPolarHBondContact CA-O 3.49Å
77D98.6Very high98Very high0 Ų022.5 Ų22.50%012%0.122CC..EExtended strand (participates in β ladder)trans-121.4174.9-179.56841000114.4H57 H59 Q60 S79 G80 K81 V105H57-D77 IonicContact CE1-OD2 3.92Å; H57-D77 IonicContact CG-OD2 2.82Å; H57-D77 IonicContact ND1-OD2 3.82Å; H57-D77 PolarHBondContact ND1-OD2 2.82Å; H59-D77 HydrophobicContact CB-CB 4.3Å; Q60-D77 CarbonylContact O-C 3.55Å; Q60-D77 VanDerWaalsContact O-CA 3.26Å; Q60-D77 WeakPolarHBondContact O-CA 3.31Å; Q60-D77 WeakPolarHBondContact O-CB 3.21Å; D77-S79 PolarHBondContact O-N 3.3Å; D77-S79 VanDerWaalsContact O-N 3.13Å; D77-S79 WeakPolarHBondContact OD1-CA 3.4Å; D77-S79 WeakPolarHBondContact OD1-CB 3.1Å; D77-S79 PolarHBondContact OD1-N 2.78Å; D77-S79 PolarHBondContact OD1-OG 3.3Å; D77-G80 PolarHBondContact O-N 3.29Å; D77-G80 VanDerWaalsContact O-N 3.12Å; D77-G80 PolarHBondContact OD1-N 2.94Å; D77-K81 PolarHBondContact N-O 3.06Å; D77-K81 PolarHBondContact OD1-N 3.41Å; D77-V105 WeakPolarHBondContact O-CG2 3.29Å; D77-V105 PolarHBondContact O-N 2.9Å
78V98.1Very high97.7Very high46 Ų4626.4 Ų26.428%0.27915%0.147SC..THydrogen-bonded Turntrans-62.1-17.3-178.9-66.20000113.8H59 Q60 T62 G103 K104H59-V78 HydrophobicContact CB-CG2 3.81Å; Q60-V78 HydrophobicContact CB-CG1 4.01Å; Q60-V78 HydrophobicContact CB-CG2 4.06Å; Q60-V78 HydrophobicContact CG-CG1 4.45Å; Q60-V78 PolarHBondContact O-N 3.04Å; T62-V78 HydrophobicContact CG2-CG1 3.58Å; V78-G103 CarbonylContact O-C 3.53Å; V78-K104 HydrophobicContact CG1-CD 4.35Å; V78-K104 HydrophobicContact CG1-CG 4.17Å; V78-K104 WeakPolarHBondContact O-CA 3.49Å; V78-K104 PolarHBondContact O-N 2.88Å
79S97.8Very high97.4Very high41 Ų4129.3 Ų29.329%0.28716%0.156SC..THydrogen-bonded Turntrans-87.8-7.917974.40000113.3H59 D77H59-S79 PolarHBondContact ND1-OG 3.49Å; D77-S79 PolarHBondContact O-N 3.3Å; D77-S79 VanDerWaalsContact O-N 3.13Å; D77-S79 WeakPolarHBondContact OD1-CA 3.4Å; D77-S79 WeakPolarHBondContact OD1-CB 3.1Å; D77-S79 PolarHBondContact OD1-N 2.78Å; D77-S79 PolarHBondContact OD1-OG 3.3Å
80G97.9Very high96.9Very high0 Ų035.8 Ų35.80%018%0.179CC..SBendtrans93.72.2-176.800000114.2D77 P100 I101 G103D77-G80 PolarHBondContact O-N 3.29Å; D77-G80 VanDerWaalsContact O-N 3.12Å; D77-G80 PolarHBondContact OD1-N 2.94Å; G80-P100 WeakPolarHBondContact O-CD 3.13Å; G80-I101 WeakPolarHBondContact CA-O 3.49Å; G80-G103 WeakPolarHBondContact CA-O 3.22Å; G80-G103 PolarHBondContact N-O 3.04Å
81K98.3Very high96.6Very high50 Ų5041 Ų4122%0.21720%0.199CC..  trans-80.7134.3-179.5175178.3-76.3-143.30110.4G76 D77 R83 E97 Y98G76-K81 VanDerWaalsContact CA-O 3.29Å; G76-K81 WeakPolarHBondContact CA-O 3.49Å; D77-K81 PolarHBondContact N-O 3.06Å; D77-K81 PolarHBondContact OD1-N 3.41Å; K81-R83 HydrophobicContact CG-CG 4.45Å; K81-E97 HydrophobicContact CD-CG 4.09Å; K81-E97 VanDerWaalsContact CD-OE2 3.27Å; K81-E97 WeakPolarHBondContact CD-OE2 3.28Å; K81-E97 VanDerWaalsContact CE-OE1 3.31Å; K81-E97 WeakPolarHBondContact CE-OE1 3.39Å; K81-E97 HydrophobicContact CG-CG 3.82Å; K81-E97 VanDerWaalsContact NZ-CD 3.26Å; K81-E97 IonicContact NZ-OE1 3.4Å; K81-E97 PolarHBondContact NZ-OE1 2.72Å; K81-E97 IonicContact NZ-OE2 2.79Å; K81-E97 PolarHBondContact NZ-OE2 3.18Å; K81-Y98 CarbonylContact C-O 3.46Å; K81-Y98 WeakPolarHBondContact CA-O 3.27Å
82I98.6Very high96.5Very high0 Ų036.2 Ų36.20%018%0.178CC..EExtended strand (participates in β ladder)trans-113.9124.8174.9-56.6-59.9000108.4A74 S75 I84 E97 Y98 P100 V105 I108 V119A74-I82 HydrophobicContact CB-CG2 4.27Å; S75-I82 CarbonylContact O-C 3.58Å; S75-I82 VanDerWaalsContact O-CA 3.31Å; S75-I82 WeakPolarHBondContact O-CA 3.44Å; I82-I84 HydrophobicContact CG2-CG1 4.31Å; I82-E97 VanDerWaalsContact O-CA 3.3Å; I82-E97 WeakPolarHBondContact O-CA 3.42Å; I82-Y98 PolarHBondContact N-O 2.84Å; I82-Y98 PolarHBondContact O-N 2.85Å; I82-P100 HydrophobicContact CG1-CG 3.6Å; I82-V105 HydrophobicContact CD1-CB 4.46Å; I82-V105 HydrophobicContact CD1-CG1 4.02Å; I82-V105 HydrophobicContact CD1-CG2 3.75Å; I82-I108 HydrophobicContact CD1-CD1 3.87Å; I82-I108 HydrophobicContact CD1-CG1 4.47Å; I82-V119 HydrophobicContact CD1-CG1 3.78Å; I82-V119 HydrophobicContact CD1-CG2 4.09Å; I82-V119 HydrophobicContact CG1-CG1 4.18Å; I82-V119 HydrophobicContact CG1-CG2 4.05Å
83R98.8Very high96.5Very high30 Ų3039 Ų3911%0.11319%0.194CC..EExtended strand (participates in β ladder)trans-108.6133.6172.1-65.3179.371.793.9-9.8108.8Y54 E56 A74 S75 K81 L94 E97Y54-R83 PolarHBondContact OH-NE 3.34Å; Y54-R83 PolarHBondContact OH-NH2 3.1Å; E56-R83 IonicContact OE2-CZ 2.63Å; E56-R83 IonicContact OE2-NH2 3.34Å; E56-R83 PolarHBondContact OE2-NH2 3.24Å; A74-R83 CarbonylContact C-O 3.54Å; A74-R83 WeakPolarHBondContact CA-O 3.49Å; S75-R83 PolarHBondContact N-O 3.43Å; S75-R83 PolarHBondContact O-N 2.81Å; K81-R83 HydrophobicContact CG-CG 4.45Å; R83-L94 HydrophobicContact CB-CD1 3.85Å; R83-L94 HydrophobicContact CG-CD1 4.2Å; R83-E97 HydrophobicContact CG-CG 4.26Å; R83-E97 IonicContact CZ-OE2 3.71Å; R83-E97 IonicContact NH1-OE2 3.88Å; R83-E97 PolarHBondContact NH1-OE2 2.94Å
84I98.8Very high96.4Very high0 Ų041.9 Ų41.90%021%0.21CC..EExtended strand (participates in β ladder)trans-116.6120.6175.6-52.4166.9000107.6Y72 I73 A74 I82 K95 Y96 Y98 W110 I117 W133Y72-I84 HydrophobicContact CG-CG2 4.48Å; I73-I84 WeakPolarHBondContact O-CA 3.37Å; A74-I84 HydrophobicContact CB-CG1 4.22Å; I82-I84 HydrophobicContact CG2-CG1 4.31Å; I84-K95 WeakPolarHBondContact O-CA 3.26Å; I84-K95 WeakPolarHBondContact O-CB 3.26Å; I84-K95 PolarHBondContact O-N 2.81Å; I84-Y96 PolarHBondContact N-O 3.13Å; I84-Y96 PolarHBondContact O-N 2.89Å; I84-Y96 VanDerWaalsContact O-N 3.15Å; I84-Y98 HydrophobicContact CD1-CD2 4.29Å; I84-Y98 HydrophobicContact CD1-CE2 4.07Å; I84-W110 HydrophobicContact CG2-CH2 4.06Å; I84-W110 HydrophobicContact CG2-CZ2 4.32Å; I84-I117 HydrophobicContact CD1-CD1 3.44Å; I84-I117 VanDerWaalsContact CD1-CD1 3.44Å; I84-I117 HydrophobicContact CG1-CD1 4.03Å; I84-W133 HydrophobicContact CD1-CB 4.22Å; I84-W133 VanDerWaalsContact CD1-O 3.25Å; I84-W133 WeakPolarHBondContact CD1-O 3.31Å; I84-W133 HydrophobicContact CG2-CE3 4Å; I84-W133 HydrophobicContact CG2-CZ3 4.34Å
85W98.6Very high96.4Very high0 Ų046.1 Ų46.10%023%0.228CC..EExtended strand (participates in β ladder)trans-140.3156.3-168.348.2-86.2000111.8V40 I42 Y54 Y72 I73 S75 T87 H92 M93V40-W85 HydrophobicContact CB-CZ2 4.06Å; V40-W85 HydrophobicContact CG1-CH2 4.42Å; V40-W85 HydrophobicContact CG1-CZ2 4.03Å; V40-W85 HydrophobicContact CG2-CZ2 4.23Å; I42-W85 HydrophobicContact CD1-CH2 3.88Å; I42-W85 HydrophobicContact CD1-CZ3 4.23Å; Y54-W85 HydrophobicContact CD1-CD2 4.14Å; Y54-W85 AromaticContact CD1-CE2 3.6Å; Y54-W85 HydrophobicContact CD1-CG 4.48Å; Y54-W85 HydrophobicContact CD1-CH2 4.41Å; Y54-W85 AromaticContact CD1-CZ2 3.77Å; Y54-W85 HydrophobicContact CD1-CZ2 3.77Å; Y54-W85 AromaticContact CD1-NE1 3.68Å; Y54-W85 HydrophobicContact CD2-CD2 4.06Å; Y54-W85 HydrophobicContact CD2-CE3 4.12Å; Y54-W85 HydrophobicContact CD2-CG 4.45Å; Y54-W85 HydrophobicContact CD2-CZ3 4.39Å; Y54-W85 AromaticContact CE1-CD1 3.68Å; Y54-W85 HydrophobicContact CE1-CD2 4.23Å; Y54-W85 AromaticContact CE1-CE2 3.9Å; Y54-W85 HydrophobicContact CE1-CG 4.08Å; Y54-W85 AromaticContact CE1-NE1 3.56Å; Y54-W85 HydrophobicContact CE2-CB 4.28Å; Y54-W85 HydrophobicContact CE2-CD2 4.15Å; Y54-W85 HydrophobicContact CE2-CG 4.06Å; Y54-W85 HydrophobicContact CG-CD2 4.03Å; Y54-W85 AromaticContact CG-CE2 3.81Å; Y54-W85 HydrophobicContact CG-CE3 4.23Å; Y54-W85 AromaticContact CG-CH2 3.98Å; Y54-W85 HydrophobicContact CG-CH2 3.98Å; Y54-W85 AromaticContact CG-CZ2 3.8Å; Y54-W85 HydrophobicContact CG-CZ2 3.8Å; Y54-W85 HydrophobicContact CG-CZ3 4.21Å; Y54-W85 AromaticContact CZ-CD1 3.79Å; Y54-W85 AromaticContact CZ-CG 3.84Å; Y72-W85 VanDerWaalsContact CA-O 3.28Å; Y72-W85 WeakPolarHBondContact CA-O 3.47Å; I73-W85 HydrophobicContact CB-CD2 4.15Å; I73-W85 HydrophobicContact CB-CE3 4.47Å; I73-W85 HydrophobicContact CB-CH2 4.05Å; I73-W85 HydrophobicContact CB-CZ2 3.63Å; I73-W85 HydrophobicContact CB-CZ3 4.43Å; I73-W85 HydrophobicContact CD1-CH2 3.4Å; I73-W85 VanDerWaalsContact CD1-CH2 3.4Å; I73-W85 HydrophobicContact CD1-CZ2 3.76Å; I73-W85 HydrophobicContact CD1-CZ3 3.94Å; I73-W85 HydrophobicContact CG1-CH2 4.33Å; I73-W85 HydrophobicContact CG1-CZ2 4.32Å; I73-W85 HydrophobicContact CG2-CH2 4.2Å; I73-W85 HydrophobicContact CG2-CZ2 3.4Å; I73-W85 PolarHBondContact N-O 3.14Å; I73-W85 VanDerWaalsContact N-O 3.08Å; I73-W85 PolarHBondContact O-N 2.62Å; S75-W85 PolarHBondContact OG-NE1 3.31Å; W85-T87 HydrophobicContact CE3-CG2 4.07Å; W85-T87 HydrophobicContact CZ3-CG2 3.86Å; W85-H92 HydrophobicContact CE3-CB 3.79Å; W85-H92 AromaticContact CE3-CG 3.92Å; W85-H92 AromaticContact CE3-ND1 4Å; W85-H92 HydrophobicContact CZ3-CB 4.13Å; W85-H92 AromaticContact CZ3-CG 3.75Å; W85-H92 AromaticContact CZ3-ND1 3.68Å; W85-M93 WeakPolarHBondContact CA-O 3.33Å
86D97.6Very high96.4Very high12 Ų1250.3 Ų50.36%0.06424%0.244CC..EExtended strand (participates in β ladder)trans-74.3139.5-176-163.2-86.5000112.5T88 Q89 H92 M93D86-T88 WeakPolarHBondContact OD1-CA 3.5Å; D86-T88 WeakPolarHBondContact OD1-CB 3.37Å; D86-T88 PolarHBondContact OD1-N 2.79Å; D86-T88 PolarHBondContact OD1-OG1 2.83Å; D86-Q89 PolarHBondContact OD1-N 2.82Å; D86-H92 VanDerWaalsContact O-CA 3.31Å; D86-H92 WeakPolarHBondContact O-CA 3.46Å; D86-H92 PolarHBondContact O-ND1 2.81Å; D86-M93 HydrophobicContact CB-CB 4.46Å; D86-M93 PolarHBondContact N-O 2.8Å
87T95.4Very high96.4Very high29 Ų2953.8 Ų53.818%0.17826%0.261CS..SBendtrans-115.41.1178.758.60000113.5Y66 G70 F71 I73 W85Y66-T87 HydrophobicContact CD1-CG2 4.42Å; Y66-T87 HydrophobicContact CE1-CG2 3.82Å; G70-T87 PolarHBondContact O-OG1 2.91Å; F71-T87 PolarHBondContact O-N 2.84Å; F71-T87 PolarHBondContact O-OG1 2.92Å; I73-T87 HydrophobicContact CB-CG2 4.05Å; I73-T87 HydrophobicContact CD1-CG2 3.53Å; I73-T87 HydrophobicContact CG1-CG2 3.61Å; W85-T87 HydrophobicContact CE3-CG2 4.07Å; W85-T87 HydrophobicContact CZ3-CG2 3.86Å
88T91.9Very high96.3Very high83 Ų8356.1 Ų56.151%0.50927%0.27SS..SBendtrans-83.8-20.7-17771.20000112.3F71 D86F71-T88 HydrophobicContact CB-CG2 4.33Å; F71-T88 HydrophobicContact CD1-CG2 3.84Å; F71-T88 HydrophobicContact CG-CG2 4.47Å; D86-T88 WeakPolarHBondContact OD1-CA 3.5Å; D86-T88 WeakPolarHBondContact OD1-CB 3.37Å; D86-T88 PolarHBondContact OD1-N 2.79Å; D86-T88 PolarHBondContact OD1-OG1 2.83Å
89Q91.4Very high96.3Very high108 Ų10857.9 Ų57.951%0.50528%0.281SS..SBendtrans-125.4150-178.5-67.4176.457.800110.2D86 E91 H92D86-Q89 PolarHBondContact OD1-N 2.82Å; Q89-E91 WeakPolarHBondContact CB-OE2 2.95Å; Q89-E91 PolarHBondContact O-N 3.33Å; Q89-H92 PolarHBondContact O-N 3.2Å; Q89-H92 PolarHBondContact O-ND1 2.86Å; Q89-H92 VanDerWaalsContact O-ND1 3.11Å
90K86.9Confident96.2Very high179 Ų17956.8 Ų56.878%0.77827%0.273SS*.THydrogen-bonded Turntrans-67.7-21.3-177.7-70.4-168.9175.4-173.10112.9H92K90-H92 PolarHBondContact O-N 2.83Å
91E89.9Confident96.1Very high123 Ų12356.9 Ų56.958%0.57527%0.273SS*.THydrogen-bonded Turntrans-73.4-15.7-179.5-6578.3-177.200112.6Q89 M93Q89-E91 WeakPolarHBondContact CB-OE2 2.95Å; Q89-E91 PolarHBondContact O-N 3.33Å; E91-M93 VanDerWaalsContact C-N 3.3Å; E91-M93 HydrophobicContact CB-CG 4.39Å; E91-M93 HydrophobicContact CB-SD 4.46Å; E91-M93 PolarHBondContact O-N 2.91Å
92H96Very high96Very high10 Ų1057.9 Ų57.95%0.04629%0.286CS..  trans4946.9176.8-61-38.2000114.7D52 Y54 W85 D86 Q89 K90 L94D52-H92 IonicContact OD1-NE2 3.67Å; D52-H92 IonicContact OD2-CE1 3.55Å; D52-H92 PolarHBondContact OD2-CE1 3.27Å; D52-H92 IonicContact OD2-NE2 2.95Å; D52-H92 PolarHBondContact OD2-NE2 3.44Å; D52-H92 VanDerWaalsContact OD2-NE2 3.08Å; Y54-H92 HydrophobicContact CD2-CB 3.58Å; Y54-H92 HydrophobicContact CE2-CB 4.03Å; W85-H92 HydrophobicContact CE3-CB 3.79Å; W85-H92 AromaticContact CE3-CG 3.92Å; W85-H92 AromaticContact CE3-ND1 4Å; W85-H92 HydrophobicContact CZ3-CB 4.13Å; W85-H92 AromaticContact CZ3-CG 3.75Å; W85-H92 AromaticContact CZ3-ND1 3.68Å; D86-H92 VanDerWaalsContact O-CA 3.31Å; D86-H92 WeakPolarHBondContact O-CA 3.46Å; D86-H92 PolarHBondContact O-ND1 2.81Å; Q89-H92 PolarHBondContact O-N 3.2Å; Q89-H92 PolarHBondContact O-ND1 2.86Å; Q89-H92 VanDerWaalsContact O-ND1 3.11Å; K90-H92 PolarHBondContact O-N 2.83Å; H92-L94 PolarHBondContact O-N 2.83Å; H92-L94 VanDerWaalsContact O-N 3.15Å
93M96.9Very high95.9Very high107 Ų10758.7 Ų58.753%0.52730%0.295SS..  trans-52.6121.7-175.4-69-61.9-6200111.9W85 D86 E91 K95W85-M93 WeakPolarHBondContact CA-O 3.33Å; D86-M93 HydrophobicContact CB-CB 4.46Å; D86-M93 PolarHBondContact N-O 2.8Å; E91-M93 VanDerWaalsContact C-N 3.3Å; E91-M93 HydrophobicContact CB-CG 4.39Å; E91-M93 HydrophobicContact CB-SD 4.46Å; E91-M93 PolarHBondContact O-N 2.91Å; M93-K95 PolarHBondContact O-N 2.8Å
94L97.9Very high95.9Very high62 Ų6260.2 Ų60.233%0.32530%0.302SS..EExtended strand (participates in β ladder)trans-57.7131.2170.6-178.372.8000109.8R83 H92 Y96 E97R83-L94 HydrophobicContact CB-CD1 3.85Å; R83-L94 HydrophobicContact CG-CD1 4.2Å; H92-L94 PolarHBondContact O-N 2.83Å; H92-L94 VanDerWaalsContact O-N 3.15Å; L94-Y96 WeakPolarHBondContact CD1-O 3.43Å; L94-E97 HydrophobicContact CD2-CB 4.47Å
95K98.1Very high95.9Very high88 Ų8860.2 Ų60.238%0.38330%0.302SS..EExtended strand (participates in β ladder)trans-99.2-51.2172.7-59.8-58.9-178-175.80111.2Y72 I84 M93Y72-K95 HydrophobicContact CD1-CG 4.15Å; Y72-K95 HydrophobicContact CE1-CD 4.45Å; Y72-K95 HydrophobicContact CE1-CG 3.86Å; I84-K95 WeakPolarHBondContact O-CA 3.26Å; I84-K95 WeakPolarHBondContact O-CB 3.26Å; I84-K95 PolarHBondContact O-N 2.81Å; M93-K95 PolarHBondContact O-N 2.8Å
96Y98.3Very high95.9Very high88 Ų8862.2 Ų62.235%0.34531%0.311SS..EExtended strand (participates in β ladder)trans-146153.1-175.5-60.7-75.7000111.9I84 L94 Y98 W133 D134I84-Y96 PolarHBondContact N-O 3.13Å; I84-Y96 PolarHBondContact O-N 2.89Å; I84-Y96 VanDerWaalsContact O-N 3.15Å; L94-Y96 WeakPolarHBondContact CD1-O 3.43Å; Y96-Y98 WeakPolarHBondContact CD1-OH 3.31Å; Y96-Y98 HydrophobicContact CG-CE2 4.26Å; Y96-W133 HydrophobicContact CD2-CE3 4.13Å; Y96-W133 HydrophobicContact CD2-CZ3 4.05Å; Y96-W133 HydrophobicContact CE2-CE3 4.25Å; Y96-W133 HydrophobicContact CE2-CH2 4.31Å; Y96-W133 AromaticContact CE2-CZ3 3.91Å; Y96-W133 HydrophobicContact CE2-CZ3 3.91Å; Y96-D134 WeakPolarHBondContact CE1-O 3.25Å; Y96-D134 HydrophobicContact CE2-CB 4.11Å
97E98.1Very high95.9Very high73 Ų7361.6 Ų61.634%0.34131%0.308SS..EExtended strand (participates in β ladder)trans-136.7132.5173.4-178.2176.599.100109.8K81 I82 R83 L94K81-E97 HydrophobicContact CD-CG 4.09Å; K81-E97 VanDerWaalsContact CD-OE2 3.27Å; K81-E97 WeakPolarHBondContact CD-OE2 3.28Å; K81-E97 VanDerWaalsContact CE-OE1 3.31Å; K81-E97 WeakPolarHBondContact CE-OE1 3.39Å; K81-E97 HydrophobicContact CG-CG 3.82Å; K81-E97 VanDerWaalsContact NZ-CD 3.26Å; K81-E97 IonicContact NZ-OE1 3.4Å; K81-E97 PolarHBondContact NZ-OE1 2.72Å; K81-E97 IonicContact NZ-OE2 2.79Å; K81-E97 PolarHBondContact NZ-OE2 3.18Å; I82-E97 VanDerWaalsContact O-CA 3.3Å; I82-E97 WeakPolarHBondContact O-CA 3.42Å; R83-E97 HydrophobicContact CG-CG 4.26Å; R83-E97 IonicContact CZ-OE2 3.71Å; R83-E97 IonicContact NH1-OE2 3.88Å; R83-E97 PolarHBondContact NH1-OE2 2.94Å; L94-E97 HydrophobicContact CD2-CB 4.47Å
98Y98.1Very high96.1Very high49 Ų4960.3 Ų60.319%0.19230%0.299CS..EExtended strand (participates in β ladder)trans-138.8158.1179.3-55.9-69000111.2K81 I82 I84 Y96 P100 F131 W133 D134 G136K81-Y98 CarbonylContact C-O 3.46Å; K81-Y98 WeakPolarHBondContact CA-O 3.27Å; I82-Y98 PolarHBondContact N-O 2.84Å; I82-Y98 PolarHBondContact O-N 2.85Å; I84-Y98 HydrophobicContact CD1-CD2 4.29Å; I84-Y98 HydrophobicContact CD1-CE2 4.07Å; Y96-Y98 WeakPolarHBondContact CD1-OH 3.31Å; Y96-Y98 HydrophobicContact CG-CE2 4.26Å; Y98-P100 VanDerWaalsContact C-CD 3.43Å; Y98-P100 WeakPolarHBondContact O-CD 3.38Å; Y98-F131 HydrophobicContact CD2-CD2 4.33Å; Y98-F131 AromaticContact CD2-CE2 3.68Å; Y98-F131 HydrophobicContact CD2-CE2 3.68Å; Y98-F131 HydrophobicContact CD2-CZ 4.43Å; Y98-F131 HydrophobicContact CE2-CE2 4.18Å; Y98-F131 HydrophobicContact CG-CE2 4.36Å; Y98-W133 WeakPolarHBondContact CE2-O 3.46Å; Y98-D134 PolarHBondContact OH-O 2.88Å; Y98-G136 PolarHBondContact OH-N 2.86Å
99T97.6Very high96.4Very high83 Ų8356.5 Ų56.551%0.50928%0.277SS..  trans-120.673.8171.6-51.80000109.3I101T99-I101 VanDerWaalsContact C-N 3.28Å; T99-I101 WeakPolarHBondContact CG2-O 3.29Å; T99-I101 PolarHBondContact O-N 3.36Å
100P95.7Very high96.8Very high18 Ų1851.8 Ų51.812%0.11725%0.254CS..SBendtrans-67.8-26.7-174.125.7-35.3000113.7G80 I82 Y98 V119 K126 A129 F131G80-P100 WeakPolarHBondContact O-CD 3.13Å; I82-P100 HydrophobicContact CG1-CG 3.6Å; Y98-P100 VanDerWaalsContact C-CD 3.43Å; Y98-P100 WeakPolarHBondContact O-CD 3.38Å; P100-V119 HydrophobicContact CG-CB 4.23Å; P100-V119 HydrophobicContact CG-CG1 4.13Å; P100-V119 HydrophobicContact CG-CG2 4.3Å; P100-K126 WeakPolarHBondContact O-CE 3.25Å; P100-K126 PolarHBondContact O-NZ 2.93Å; P100-K126 VanDerWaalsContact O-NZ 3.12Å; P100-A129 HydrophobicContact CB-CB 3.84Å; P100-F131 HydrophobicContact CB-CD1 4.1Å; P100-F131 HydrophobicContact CB-CE1 3.73Å; P100-F131 HydrophobicContact CG-CE1 3.81Å; P100-F131 HydrophobicContact CG-CZ 4.28Å
101I96.4Very high97.3Very high3 Ų343.2 Ų43.22%0.01522%0.217CC..SBendtrans-133.4152.8174.362.9174.6000109G80 T99 V105 V119 K126G80-I101 WeakPolarHBondContact CA-O 3.49Å; T99-I101 VanDerWaalsContact C-N 3.28Å; T99-I101 WeakPolarHBondContact CG2-O 3.29Å; T99-I101 PolarHBondContact O-N 3.36Å; I101-V105 HydrophobicContact CD1-CG2 4.22Å; I101-V105 HydrophobicContact CG1-CG2 4.36Å; I101-V119 HydrophobicContact CD1-CG1 4.45Å; I101-K126 HydrophobicContact CG2-CG 4.25Å
102S95.8Very high97.6Very high70 Ų7042.2 Ų42.249%0.4921%0.212SC..SBendtrans-102.983.8177-62.10000110R124S102-R124 PolarHBondContact O-N 2.85Å
103G96.9Very high97.7Very high17 Ų1743.8 Ų43.818%0.17522%0.221CC..EExtended strand (participates in β ladder)trans151.5-176.3-177.600000112.9V78 G80 V105 D122V78-G103 CarbonylContact O-C 3.53Å; G80-G103 WeakPolarHBondContact CA-O 3.22Å; G80-G103 PolarHBondContact N-O 3.04Å; G103-V105 PolarHBondContact O-N 2.92Å; G103-D122 WeakPolarHBondContact CA-O 3.42Å
104K97.9Very high97.7Very high63 Ų6339.3 Ų39.327%0.27420%0.2SC..EExtended strand (participates in β ladder)trans-62.7118.1-168.1-177.7175.3179.5177.50111.7E16 T62 V78 G121 D122E16-K104 IonicContact OE2-NZ 3.04Å; T62-K104 HydrophobicContact CG2-CD 4.38Å; T62-K104 HydrophobicContact CG2-CG 3.93Å; V78-K104 HydrophobicContact CG1-CD 4.35Å; V78-K104 HydrophobicContact CG1-CG 4.17Å; V78-K104 WeakPolarHBondContact O-CA 3.49Å; V78-K104 PolarHBondContact O-N 2.88Å; K104-G121 CarbonylContact O-C 3.55Å; K104-G121 VanDerWaalsContact O-CA 3.24Å; K104-G121 WeakPolarHBondContact O-CA 3.45Å; K104-D122 PolarHBondContact N-O 2.88Å; K104-D122 PolarHBondContact O-N 2.81Å
105V98.6Very high97.7Very high0 Ų041.9 Ų41.90%021%0.209CC..EExtended strand (participates in β ladder)trans-69.1132.8169.3-1760000108.9T62 V63 D77 I82 I101 G103 I108 V119T62-V105 WeakPolarHBondContact CB-O 3.37Å; T62-V105 PolarHBondContact OG1-O 3.24Å; V63-V105 HydrophobicContact CG1-CB 4.47Å; V63-V105 HydrophobicContact CG1-CG1 3.66Å; D77-V105 WeakPolarHBondContact O-CG2 3.29Å; D77-V105 PolarHBondContact O-N 2.9Å; I82-V105 HydrophobicContact CD1-CB 4.46Å; I82-V105 HydrophobicContact CD1-CG1 4.02Å; I82-V105 HydrophobicContact CD1-CG2 3.75Å; I101-V105 HydrophobicContact CD1-CG2 4.22Å; I101-V105 HydrophobicContact CG1-CG2 4.36Å; G103-V105 PolarHBondContact O-N 2.92Å; V105-I108 HydrophobicContact CG1-CD1 4.42Å; V105-I108 HydrophobicContact CG1-CG1 4.11Å; V105-V119 HydrophobicContact CG1-CG1 3.67Å; V105-V119 HydrophobicContact CG2-CG1 4.18Å
106K98.4Very high97.7Very high41 Ų4139.5 Ų39.518%0.17820%0.197CC..EExtended strand (participates in β ladder)trans-110.3-37.4178.1-73.1-161.4171.6-167.30113.8V120 L148 N150K106-V120 PolarHBondContact N-O 3.18Å; K106-L148 HydrophobicContact CD-CD1 3.97Å; K106-N150 PolarHBondContact NZ-OD1 2.82Å
107D98.8Very high97.7Very high0 Ų035.3 Ų35.30%018%0.181CC..EExtended strand (participates in β ladder)trans-150.3157.2179.5-155.82.5000111.3V22 K65 V120 S151 V152 R196V22-D107 WeakPolarHBondContact CG1-OD1 3.41Å; V22-D107 HydrophobicContact CG2-CB 4.43Å; K65-D107 VanDerWaalsContact CE-OD1 3.23Å; K65-D107 WeakPolarHBondContact CE-OD1 3.41Å; K65-D107 IonicContact NZ-OD1 2.71Å; K65-D107 PolarHBondContact NZ-OD1 3.48Å; D107-V120 HydrophobicContact CB-CG2 3.91Å; D107-V120 PolarHBondContact N-O 2.78Å; D107-V120 PolarHBondContact O-N 2.98Å; D107-V120 VanDerWaalsContact O-N 3.1Å; D107-S151 WeakPolarHBondContact OD2-CA 3.21Å; D107-S151 PolarHBondContact OD2-OG 3.28Å; D107-V152 HydrophobicContact CB-CG1 4.14Å; D107-V152 PolarHBondContact OD2-N 3.12Å; D107-R196 IonicContact OD1-NH2 3.71Å; D107-R196 IonicContact OD2-CZ 3.24Å; D107-R196 IonicContact OD2-NH1 2.98Å; D107-R196 PolarHBondContact OD2-NH1 3.14Å; D107-R196 IonicContact OD2-NH2 3.59Å; D107-R196 PolarHBondContact OD2-NH2 2.92Å
108I98.8Very high97.8Very high1 Ų131.8 Ų31.81%0.00517%0.165CC..EExtended strand (participates in β ladder)trans-135.5142.2-178.8-62.7174.4000108.1V63 K65 A74 I82 V105 I117 A118 V119V63-I108 HydrophobicContact CG1-CD1 3.82Å; V63-I108 HydrophobicContact CG1-CG1 3.8Å; K65-I108 HydrophobicContact CB-CG2 4.39Å; K65-I108 WeakPolarHBondContact CE-O 3.37Å; K65-I108 HydrophobicContact CG-CB 3.91Å; K65-I108 HydrophobicContact CG-CG2 4.29Å; K65-I108 WeakPolarHBondContact CG-O 3.26Å; A74-I108 HydrophobicContact CB-CD1 4.42Å; A74-I108 HydrophobicContact CB-CG2 4.23Å; I82-I108 HydrophobicContact CD1-CD1 3.87Å; I82-I108 HydrophobicContact CD1-CG1 4.47Å; V105-I108 HydrophobicContact CG1-CD1 4.42Å; V105-I108 HydrophobicContact CG1-CG1 4.11Å; I108-I117 HydrophobicContact CG2-CG2 3.64Å; I108-A118 CarbonylContact C-O 3.56Å; I108-A118 WeakPolarHBondContact CA-O 3.25Å; I108-V119 HydrophobicContact CG1-CG2 4.32Å
109A98.6Very high97.8Very high4 Ų429.5 Ų29.53%0.03316%0.156CC..EExtended strand (participates in β ladder)trans-137.7139.2172.200000111.2I117 A118 V152 I154A109-I117 CarbonylContact O-C 3.47Å; A109-I117 WeakPolarHBondContact O-CA 3.39Å; A109-A118 PolarHBondContact N-O 2.86Å; A109-A118 PolarHBondContact O-N 2.93Å; A109-V152 HydrophobicContact CB-CG1 4.04Å; A109-I154 HydrophobicContact CB-CB 4.43Å; A109-I154 HydrophobicContact CB-CD1 4.2Å; A109-I154 HydrophobicContact CB-CG1 3.91Å
110W98.6Very high97.8Very high8 Ų825.5 Ų25.53%0.0313%0.131CC..EExtended strand (participates in β ladder)trans-102.3147.9175.4-72.689.9000110.4K65 Y66 A67 P68 A74 I84 S114 R116 I117 W133 Q156K65-W110 PolarHBondContact O-NE1 3.22Å; Y66-W110 VanDerWaalsContact O-CD1 3.27Å; A67-W110 HydrophobicContact CB-CD2 3.81Å; A67-W110 HydrophobicContact CB-CE3 3.9Å; A67-W110 HydrophobicContact CB-CG 4.36Å; A67-W110 HydrophobicContact CB-CH2 4.06Å; A67-W110 HydrophobicContact CB-CZ2 3.97Å; A67-W110 HydrophobicContact CB-CZ3 4.03Å; P68-W110 VanDerWaalsContact CD-CB 3.47Å; P68-W110 HydrophobicContact CG-CB 4.22Å; A74-W110 HydrophobicContact CB-CZ2 3.53Å; I84-W110 HydrophobicContact CG2-CH2 4.06Å; I84-W110 HydrophobicContact CG2-CZ2 4.32Å; W110-S114 WeakPolarHBondContact CZ3-O 3.3Å; W110-R116 WeakPolarHBondContact CA-O 3.25Å; W110-I117 HydrophobicContact CD2-CD1 4.36Å; W110-I117 HydrophobicContact CD2-CG1 3.82Å; W110-I117 HydrophobicContact CE3-CD1 4.21Å; W110-I117 HydrophobicContact CE3-CG1 3.61Å; W110-I117 HydrophobicContact CH2-CD1 3.47Å; W110-I117 VanDerWaalsContact CH2-CD1 3.47Å; W110-I117 HydrophobicContact CH2-CG1 3.85Å; W110-I117 HydrophobicContact CZ2-CD1 3.63Å; W110-I117 HydrophobicContact CZ2-CG1 4.04Å; W110-I117 HydrophobicContact CZ3-CD1 3.78Å; W110-I117 HydrophobicContact CZ3-CG1 3.63Å; W110-W133 HydrophobicContact CH2-CB 3.96Å; W110-W133 HydrophobicContact CH2-CE3 4.46Å; W110-W133 HydrophobicContact CH2-CG 4.46Å; W110-W133 HydrophobicContact CZ3-CB 3.62Å; W110-W133 HydrophobicContact CZ3-CD2 4.48Å; W110-W133 HydrophobicContact CZ3-CG 4.03Å; W110-Q156 PolarHBondContact O-NE2 2.82Å
111T98Very high98Very high0 Ų024.7 Ų24.70%013%0.126CC..  trans-71.5153.2162.946.70000111P68 D113 S114 K115 R116 I154 F179P68-T111 WeakPolarHBondContact CG-O 3.47Å; T111-D113 VanDerWaalsContact CB-OD1 3.31Å; T111-D113 WeakPolarHBondContact CB-OD1 3.3Å; T111-D113 PolarHBondContact O-N 2.81Å; T111-D113 PolarHBondContact OG1-OD1 3.2Å; T111-S114 WeakPolarHBondContact O-CA 3.41Å; T111-S114 PolarHBondContact O-N 2.9Å; T111-K115 PolarHBondContact OG1-N 2.87Å; T111-R116 HydrophobicContact CG2-CB 3.75Å; T111-R116 HydrophobicContact CG2-CG 4.39Å; T111-R116 PolarHBondContact N-O 3.33Å; T111-R116 PolarHBondContact OG1-N 3.2Å; T111-R116 PolarHBondContact OG1-O 2.92Å; T111-I154 HydrophobicContact CG2-CD1 4.01Å; T111-I154 HydrophobicContact CG2-CG2 3.86Å; T111-F179 HydrophobicContact CG2-CZ 4.5Å
112E96.9Very high98Very high101 Ų10128.3 Ų28.347%0.47215%0.145SC..THydrogen-bonded Turntrans-52.1-41178178.8-86.4152.400112.5P68 S114 Q156P68-E112 WeakPolarHBondContact CB-O 3.32Å; E112-S114 PolarHBondContact O-N 2.83Å; E112-Q156 VanDerWaalsContact CA-OE1 3.23Å; E112-Q156 HydrophobicContact CB-CB 4.25Å; E112-Q156 WeakPolarHBondContact CB-O 3.49Å; E112-Q156 WeakPolarHBondContact CG-O 3.37Å
113D96.8Very high98Very high43 Ų4325 Ų2523%0.2312%0.122CC..THydrogen-bonded Turntrans-70.30.4176.267.45000114.8T111 K115 R116T111-D113 VanDerWaalsContact CB-OD1 3.31Å; T111-D113 WeakPolarHBondContact CB-OD1 3.3Å; T111-D113 PolarHBondContact O-N 2.81Å; T111-D113 PolarHBondContact OG1-OD1 3.2Å; D113-K115 HydrophobicContact CB-CG 4.32Å; D113-K115 WeakPolarHBondContact O-CG 3.22Å; D113-K115 PolarHBondContact O-N 2.89Å; D113-K115 WeakPolarHBondContact OD1-CB 3.42Å; D113-K115 PolarHBondContact OD1-N 3.24Å; D113-R116 IonicContact OD1-NH1 3.8Å; D113-R116 PolarHBondContact OD1-NH1 2.89Å; D113-R116 IonicContact OD2-CZ 3.26Å; D113-R116 IonicContact OD2-NH1 2.69Å; D113-R116 PolarHBondContact OD2-NH1 3.27Å
114S97.9Very high97.7Very high13 Ų1335.5 Ų35.59%0.09116%0.157CC..SBendtrans57.623.2-176.8-550000114.6P68 S69 W110 T111 E112P68-S114 WeakPolarHBondContact CD-OG 3.23Å; S69-S114 PolarHBondContact N-OG 2.88Å; W110-S114 WeakPolarHBondContact CZ3-O 3.3Å; T111-S114 WeakPolarHBondContact O-CA 3.41Å; T111-S114 PolarHBondContact O-N 2.9Å; E112-S114 PolarHBondContact O-N 2.83Å
115K97.7Very high97.4Very high117 Ų11741 Ų4151%0.50918%0.184SC..  trans-101-21.4-176.8-62.5-171178.4-174.90114.8T111 D113 L132 W133T111-K115 PolarHBondContact OG1-N 2.87Å; D113-K115 HydrophobicContact CB-CG 4.32Å; D113-K115 WeakPolarHBondContact O-CG 3.22Å; D113-K115 PolarHBondContact O-N 2.89Å; D113-K115 WeakPolarHBondContact OD1-CB 3.42Å; D113-K115 PolarHBondContact OD1-N 3.24Å; K115-L132 WeakPolarHBondContact O-CA 3.46Å; K115-W133 PolarHBondContact O-N 2.99Å
116R98.2Very high97.2Very high37 Ų3745.9 Ų45.914%0.1421%0.205CC..EExtended strand (participates in β ladder)trans-126.8144.3-175.4-61.2167.3-163.373.33.7110.1W110 T111 D113 F131 L132 V139W110-R116 WeakPolarHBondContact CA-O 3.25Å; T111-R116 HydrophobicContact CG2-CB 3.75Å; T111-R116 HydrophobicContact CG2-CG 4.39Å; T111-R116 PolarHBondContact N-O 3.33Å; T111-R116 PolarHBondContact OG1-N 3.2Å; T111-R116 PolarHBondContact OG1-O 2.92Å; D113-R116 IonicContact OD1-NH1 3.8Å; D113-R116 PolarHBondContact OD1-NH1 2.89Å; D113-R116 IonicContact OD2-CZ 3.26Å; D113-R116 IonicContact OD2-NH1 2.69Å; D113-R116 PolarHBondContact OD2-NH1 3.27Å; R116-F131 VanDerWaalsContact CA-O 3.31Å; R116-F131 WeakPolarHBondContact CA-O 3.28Å; R116-L132 HydrophobicContact CG-CD2 3.92Å; R116-V139 HydrophobicContact CG-CG2 4.27Å
117I98.7Very high97.2Very high0 Ų046.3 Ų46.30%021%0.207CC..EExtended strand (participates in β ladder)trans-122.3127.2176.4-54.7176.1000107.5A74 I84 I108 A109 W110 V119 V130 F131 W133A74-I117 HydrophobicContact CB-CD1 4.13Å; I84-I117 HydrophobicContact CD1-CD1 3.44Å; I84-I117 VanDerWaalsContact CD1-CD1 3.44Å; I84-I117 HydrophobicContact CG1-CD1 4.03Å; I108-I117 HydrophobicContact CG2-CG2 3.64Å; A109-I117 CarbonylContact O-C 3.47Å; A109-I117 WeakPolarHBondContact O-CA 3.39Å; W110-I117 HydrophobicContact CD2-CD1 4.36Å; W110-I117 HydrophobicContact CD2-CG1 3.82Å; W110-I117 HydrophobicContact CE3-CD1 4.21Å; W110-I117 HydrophobicContact CE3-CG1 3.61Å; W110-I117 HydrophobicContact CH2-CD1 3.47Å; W110-I117 VanDerWaalsContact CH2-CD1 3.47Å; W110-I117 HydrophobicContact CH2-CG1 3.85Å; W110-I117 HydrophobicContact CZ2-CD1 3.63Å; W110-I117 HydrophobicContact CZ2-CG1 4.04Å; W110-I117 HydrophobicContact CZ3-CD1 3.78Å; W110-I117 HydrophobicContact CZ3-CG1 3.63Å; I117-V119 HydrophobicContact CG2-CG2 3.68Å; I117-V130 VanDerWaalsContact O-CA 3.31Å; I117-V130 WeakPolarHBondContact O-CA 3.44Å; I117-F131 HydrophobicContact CB-CE1 4.36Å; I117-F131 HydrophobicContact CB-CE2 4.26Å; I117-F131 HydrophobicContact CB-CZ 4.05Å; I117-F131 HydrophobicContact CD1-CE2 4.2Å; I117-F131 HydrophobicContact CD1-CZ 4.39Å; I117-F131 HydrophobicContact CG2-CE1 4.46Å; I117-F131 HydrophobicContact CG2-CZ 4.2Å; I117-F131 PolarHBondContact N-O 2.66Å; I117-F131 PolarHBondContact O-N 2.89Å; I117-W133 HydrophobicContact CD1-CB 3.8Å; I117-W133 HydrophobicContact CG1-CB 4.03Å
118A98.7Very high97.2Very high0 Ų046.4 Ų46.40%021%0.208CC..EExtended strand (participates in β ladder)trans-97.9134.6162.200000109.3I108 A109 A129 V130 V152 I154 L162I108-A118 CarbonylContact C-O 3.56Å; I108-A118 WeakPolarHBondContact CA-O 3.25Å; A109-A118 PolarHBondContact N-O 2.86Å; A109-A118 PolarHBondContact O-N 2.93Å; A118-A129 WeakPolarHBondContact CA-O 3.35Å; A118-V130 HydrophobicContact CB-CG1 4.36Å; A118-V130 HydrophobicContact CB-CG2 3.98Å; A118-V152 HydrophobicContact CB-CG2 3.87Å; A118-I154 HydrophobicContact CB-CD1 3.86Å; A118-I154 HydrophobicContact CB-CG1 4.3Å; A118-L162 HydrophobicContact CB-CD1 3.54Å
119V98.6Very high97.1Very high0 Ų046.8 Ų46.80%021%0.211CC..EExtended strand (participates in β ladder)trans-130.2135.1-179.5179.10000107.9I82 P100 I101 V105 I108 I117 G128 A129 F131I82-V119 HydrophobicContact CD1-CG1 3.78Å; I82-V119 HydrophobicContact CD1-CG2 4.09Å; I82-V119 HydrophobicContact CG1-CG1 4.18Å; I82-V119 HydrophobicContact CG1-CG2 4.05Å; P100-V119 HydrophobicContact CG-CB 4.23Å; P100-V119 HydrophobicContact CG-CG1 4.13Å; P100-V119 HydrophobicContact CG-CG2 4.3Å; I101-V119 HydrophobicContact CD1-CG1 4.45Å; V105-V119 HydrophobicContact CG1-CG1 3.67Å; V105-V119 HydrophobicContact CG2-CG1 4.18Å; I108-V119 HydrophobicContact CG1-CG2 4.32Å; I117-V119 HydrophobicContact CG2-CG2 3.68Å; V119-G128 CarbonylContact O-C 3.5Å; V119-G128 WeakPolarHBondContact O-CA 3.18Å; V119-A129 PolarHBondContact N-O 3.42Å; V119-A129 PolarHBondContact O-N 2.99Å; V119-F131 HydrophobicContact CB-CE1 4.42Å; V119-F131 HydrophobicContact CG2-CE1 3.66Å; V119-F131 HydrophobicContact CG2-CZ 4.09Å
120V98.8Very high97.1Very high0 Ų046.7 Ų46.70%021%0.21CC..EExtended strand (participates in β ladder)trans-137.2158179.1-60.20000111.7K106 D107 F127 V142 I149 V152 T164K106-V120 PolarHBondContact N-O 3.18Å; D107-V120 HydrophobicContact CB-CG2 3.91Å; D107-V120 PolarHBondContact N-O 2.78Å; D107-V120 PolarHBondContact O-N 2.98Å; D107-V120 VanDerWaalsContact O-N 3.1Å; V120-F127 CarbonylContact C-O 3.55Å; V120-F127 VanDerWaalsContact CA-O 3.28Å; V120-F127 WeakPolarHBondContact CA-O 3.41Å; V120-V142 HydrophobicContact CG1-CG1 4.35Å; V120-I149 HydrophobicContact CB-CB 3.85Å; V120-I149 HydrophobicContact CB-CG2 3.57Å; V120-I149 HydrophobicContact CG1-CB 4.41Å; V120-I149 HydrophobicContact CG1-CD1 4.34Å; V120-I149 HydrophobicContact CG1-CG2 3.86Å; V120-I149 HydrophobicContact CG2-CB 4.31Å; V120-I149 HydrophobicContact CG2-CG2 3.68Å; V120-V152 HydrophobicContact CB-CB 4.3Å; V120-V152 HydrophobicContact CB-CG1 4.39Å; V120-V152 HydrophobicContact CG1-CB 3.66Å; V120-V152 HydrophobicContact CG1-CG1 4Å; V120-V152 HydrophobicContact CG1-CG2 4.03Å; V120-V152 HydrophobicContact CG2-CB 3.67Å; V120-V152 HydrophobicContact CG2-CG1 3.64Å; V120-T164 HydrophobicContact CG1-CG2 4.03Å
121G98.2Very high97.1Very high0 Ų046.8 Ų46.80%021%0.21CC..EExtended strand (participates in β ladder)trans171-149.8178.700000113.8K104 F127 I149K104-G121 CarbonylContact O-C 3.55Å; K104-G121 VanDerWaalsContact O-CA 3.24Å; K104-G121 WeakPolarHBondContact O-CA 3.45Å; G121-F127 PolarHBondContact N-O 2.87Å; G121-I149 WeakPolarHBondContact CA-O 3.46Å; G121-I149 PolarHBondContact O-N 2.98Å
122D96.9Very high97.1Very high79 Ų7949.1 Ų49.142%0.42222%0.223SC..EExtended strand (participates in β ladder)trans-105.567.6-179.7-172.821.9000110.3G103 K104 L148G103-D122 WeakPolarHBondContact CA-O 3.42Å; K104-D122 PolarHBondContact N-O 2.88Å; K104-D122 PolarHBondContact O-N 2.81Å; D122-L148 HydrophobicContact CB-CB 3.79Å; D122-L148 HydrophobicContact CB-CD2 4.16Å
123G95.6Very high97.2Very high1 Ų146.2 Ų46.21%0.0121%0.208CC..EExtended strand (participates in β ladder)trans-87.7142.8179.600000112.4E125 K126G123-E125 PolarHBondContact O-N 2.82Å; G123-K126 CarbonylContact C-O 3.52Å; G123-K126 VanDerWaalsContact CA-O 3.29Å; G123-K126 WeakPolarHBondContact CA-O 3.42Å
124R91.9Very high97.1Very high238 Ų23847.6 Ų47.690%0.89822%0.215SC*.SBendtrans-64.3-39.7-175.1-150.4-177.2-154.1-178.46.2114.6S102S102-R124 PolarHBondContact O-N 2.85Å
125E91.2Very high97Very high179 Ų17949.9 Ų49.984%0.83623%0.231SC*.SBendtrans-101.1-32.7-176.7-66177.4-177.600112.7G123G123-E125 PolarHBondContact O-N 2.82Å
126K94.9Very high97Very high102 Ų10245.6 Ų45.644%0.44322%0.22SC..  trans-152.4146.9178.964.1-174.3-178.9-178.50109.3P100 I101 G123P100-K126 WeakPolarHBondContact O-CE 3.25Å; P100-K126 PolarHBondContact O-NZ 2.93Å; P100-K126 VanDerWaalsContact O-NZ 3.12Å; I101-K126 HydrophobicContact CG2-CG 4.25Å; G123-K126 CarbonylContact C-O 3.52Å; G123-K126 VanDerWaalsContact CA-O 3.29Å; G123-K126 WeakPolarHBondContact CA-O 3.42Å
127F97.9Very high96.9Very high50 Ų5046.8 Ų46.822%0.21923%0.234CC..SBendtrans-87.1-7.8-177.7-56.5-58.5000113.9V120 G121 H145 K147 L148 I149V120-F127 CarbonylContact C-O 3.55Å; V120-F127 VanDerWaalsContact CA-O 3.28Å; V120-F127 WeakPolarHBondContact CA-O 3.41Å; G121-F127 PolarHBondContact N-O 2.87Å; F127-H145 HydrophobicContact CD2-CB 4.45Å; F127-K147 WeakPolarHBondContact CD2-O 3.45Å; F127-K147 WeakPolarHBondContact CE2-O 3.4Å; F127-K147 WeakPolarHBondContact CG-O 3.43Å; F127-L148 HydrophobicContact CD1-CB 4.43Å; F127-I149 HydrophobicContact CB-CB 4.4Å; F127-I149 HydrophobicContact CB-CD1 3.6Å; F127-I149 HydrophobicContact CB-CG1 3.69Å
128G97.6Very high96.9Very high2 Ų251.2 Ų51.22%0.02127%0.265CS..EExtended strand (participates in β ladder)trans-164.1169.717700000114.5V119V119-G128 CarbonylContact O-C 3.5Å; V119-G128 WeakPolarHBondContact O-CA 3.18Å
129A98.1Very high96.8Very high9 Ų952.2 Ų52.27%0.07427%0.271CS..EExtended strand (participates in β ladder)trans-151.7154.1176.200000110.8P100 A118 V119P100-A129 HydrophobicContact CB-CB 3.84Å; A118-A129 WeakPolarHBondContact CA-O 3.35Å; V119-A129 PolarHBondContact N-O 3.42Å; V119-A129 PolarHBondContact O-N 2.99Å
130V98.3Very high96.6Very high2 Ų253.1 Ų53.11%0.01228%0.28CS..EExtended strand (participates in β ladder)trans-127127.2169.8-166.60000109.2I117 A118 S138 V139 V142 L162 F179I117-V130 VanDerWaalsContact O-CA 3.31Å; I117-V130 WeakPolarHBondContact O-CA 3.44Å; A118-V130 HydrophobicContact CB-CG1 4.36Å; A118-V130 HydrophobicContact CB-CG2 3.98Å; V130-S138 WeakPolarHBondContact O-CA 3.38Å; V130-V139 PolarHBondContact O-N 2.87Å; V130-V142 HydrophobicContact CG2-CG2 3.67Å; V130-L162 HydrophobicContact CG2-CD1 3.51Å; V130-F179 HydrophobicContact CB-CD2 4.29Å; V130-F179 HydrophobicContact CG1-CD2 3.67Å; V130-F179 HydrophobicContact CG1-CE2 3.95Å; V130-F179 HydrophobicContact CG2-CB 4.49Å; V130-F179 HydrophobicContact CG2-CD2 4.38Å
131F98.4Very high96.3Very high9 Ų958.5 Ų58.54%0.03931%0.305CS..EExtended strand (participates in β ladder)trans-145.7162.3-174.159.5-84.8000112.5Y98 P100 R116 I117 V119 S137Y98-F131 HydrophobicContact CD2-CD2 4.33Å; Y98-F131 AromaticContact CD2-CE2 3.68Å; Y98-F131 HydrophobicContact CD2-CE2 3.68Å; Y98-F131 HydrophobicContact CD2-CZ 4.43Å; Y98-F131 HydrophobicContact CE2-CE2 4.18Å; Y98-F131 HydrophobicContact CG-CE2 4.36Å; P100-F131 HydrophobicContact CB-CD1 4.1Å; P100-F131 HydrophobicContact CB-CE1 3.73Å; P100-F131 HydrophobicContact CG-CE1 3.81Å; P100-F131 HydrophobicContact CG-CZ 4.28Å; R116-F131 VanDerWaalsContact CA-O 3.31Å; R116-F131 WeakPolarHBondContact CA-O 3.28Å; I117-F131 HydrophobicContact CB-CE1 4.36Å; I117-F131 HydrophobicContact CB-CE2 4.26Å; I117-F131 HydrophobicContact CB-CZ 4.05Å; I117-F131 HydrophobicContact CD1-CE2 4.2Å; I117-F131 HydrophobicContact CD1-CZ 4.39Å; I117-F131 HydrophobicContact CG2-CE1 4.46Å; I117-F131 HydrophobicContact CG2-CZ 4.2Å; I117-F131 PolarHBondContact N-O 2.66Å; I117-F131 PolarHBondContact O-N 2.89Å; V119-F131 HydrophobicContact CB-CE1 4.42Å; V119-F131 HydrophobicContact CG2-CE1 3.66Å; V119-F131 HydrophobicContact CG2-CZ 4.09Å; F131-S137 CarbonylContact C-O 3.59Å; F131-S137 WeakPolarHBondContact CA-O 3.48Å; F131-S137 WeakPolarHBondContact CB-O 3.21Å
132L98.4Very high96.3Very high49 Ų4959.2 Ų59.226%0.25731%0.31SS..EExtended strand (participates in β ladder)trans-72.8132.4170.8-69.3176.1000110.3K115 R116 D134 G136 S137 V139K115-L132 WeakPolarHBondContact O-CA 3.46Å; R116-L132 HydrophobicContact CG-CD2 3.92Å; L132-D134 PolarHBondContact O-N 2.84Å; L132-G136 WeakPolarHBondContact O-CA 3.38Å; L132-G136 PolarHBondContact O-N 3.08Å; L132-S137 PolarHBondContact N-O 2.86Å; L132-V139 HydrophobicContact CB-CG2 4.47Å; L132-V139 HydrophobicContact CD2-CG2 3.82Å; L132-V139 HydrophobicContact CG-CG2 3.57Å
133W97.5Very high96.1Very high41 Ų4157.3 Ų57.316%0.15530%0.302CS..THydrogen-bonded Turntrans-63.2-25.5-173.280.9-69.6000114.7Y72 I84 Y96 Y98 W110 K115 I117Y72-W133 HydrophobicContact CD1-CZ3 4.35Å; Y72-W133 HydrophobicContact CD2-CE3 4.36Å; Y72-W133 AromaticContact CD2-CH2 3.93Å; Y72-W133 HydrophobicContact CD2-CH2 3.93Å; Y72-W133 AromaticContact CD2-CZ3 3.78Å; Y72-W133 HydrophobicContact CD2-CZ3 3.78Å; Y72-W133 HydrophobicContact CE1-CH2 4.35Å; Y72-W133 HydrophobicContact CE1-CZ3 4.26Å; Y72-W133 AromaticContact CE2-CH2 3.32Å; Y72-W133 HydrophobicContact CE2-CH2 3.32Å; Y72-W133 HydrophobicContact CE2-CZ2 4.03Å; Y72-W133 AromaticContact CE2-CZ3 3.64Å; Y72-W133 HydrophobicContact CE2-CZ3 3.64Å; Y72-W133 HydrophobicContact CG-CZ3 4.14Å; Y72-W133 AromaticContact CZ-CH2 3.58Å; Y72-W133 AromaticContact CZ-CZ3 3.9Å; I84-W133 HydrophobicContact CD1-CB 4.22Å; I84-W133 VanDerWaalsContact CD1-O 3.25Å; I84-W133 WeakPolarHBondContact CD1-O 3.31Å; I84-W133 HydrophobicContact CG2-CE3 4Å; I84-W133 HydrophobicContact CG2-CZ3 4.34Å; Y96-W133 HydrophobicContact CD2-CE3 4.13Å; Y96-W133 HydrophobicContact CD2-CZ3 4.05Å; Y96-W133 HydrophobicContact CE2-CE3 4.25Å; Y96-W133 HydrophobicContact CE2-CH2 4.31Å; Y96-W133 AromaticContact CE2-CZ3 3.91Å; Y96-W133 HydrophobicContact CE2-CZ3 3.91Å; Y98-W133 WeakPolarHBondContact CE2-O 3.46Å; W110-W133 HydrophobicContact CH2-CB 3.96Å; W110-W133 HydrophobicContact CH2-CE3 4.46Å; W110-W133 HydrophobicContact CH2-CG 4.46Å; W110-W133 HydrophobicContact CZ3-CB 3.62Å; W110-W133 HydrophobicContact CZ3-CD2 4.48Å; W110-W133 HydrophobicContact CZ3-CG 4.03Å; K115-W133 PolarHBondContact O-N 2.99Å; I117-W133 HydrophobicContact CD1-CB 3.8Å; I117-W133 HydrophobicContact CG1-CB 4.03Å
134D95Very high96Very high71 Ų7159.3 Ų59.338%0.3832%0.323SS..THydrogen-bonded Turntrans-101.8-34.1-172.255.4-12.6000113.7Y96 Y98 L132Y96-D134 WeakPolarHBondContact CE1-O 3.25Å; Y96-D134 HydrophobicContact CE2-CB 4.11Å; Y98-D134 PolarHBondContact OH-O 2.88Å; L132-D134 PolarHBondContact O-N 2.84Å
135S96.9Very high96.3Very high61 Ų6149.1 Ų49.143%0.42729%0.286SS..THydrogen-bonded Turntrans-103.8-16.7179.975.70000113.9S137S135-S137 PolarHBondContact O-N 2.81Å; S135-S137 VanDerWaalsContact OG-CB 3.25Å; S135-S137 WeakPolarHBondContact OG-CB 3.46Å; S135-S137 PolarHBondContact OG-N 3.49Å; S135-S137 VanDerWaalsContact OG-N 3.13Å; S135-S137 PolarHBondContact OG-OG 2.9Å
136G96.6Very high96.5Very high27 Ų2744.7 Ų44.728%0.27828%0.279SS..  trans69.24.2-170.900000113.9Y98 L132Y98-G136 PolarHBondContact OH-N 2.86Å; L132-G136 WeakPolarHBondContact O-CA 3.38Å; L132-G136 PolarHBondContact O-N 3.08Å
137S97.6Very high96.6Very high63 Ų6344.8 Ų44.844%0.44128%0.28SS..  trans-68.3136.2-178.1-53.60000111F131 L132 S135F131-S137 CarbonylContact C-O 3.59Å; F131-S137 WeakPolarHBondContact CA-O 3.48Å; F131-S137 WeakPolarHBondContact CB-O 3.21Å; L132-S137 PolarHBondContact N-O 2.86Å; S135-S137 PolarHBondContact O-N 2.81Å; S135-S137 VanDerWaalsContact OG-CB 3.25Å; S135-S137 WeakPolarHBondContact OG-CB 3.46Å; S135-S137 PolarHBondContact OG-N 3.49Å; S135-S137 VanDerWaalsContact OG-N 3.13Å; S135-S137 PolarHBondContact OG-OG 2.9Å
138S97.4Very high96.6Very high93 Ų9343.7 Ų43.765%0.6528%0.276SS*.EExtended strand (participates in β ladder)trans-60.3138.6177.7176.40000111.8V130 G140V130-S138 WeakPolarHBondContact O-CA 3.38Å; S138-G140 PolarHBondContact OG-N 3.02Å; S138-G140 PolarHBondContact OG-O 3.41Å
139V96.5Very high96.6Very high21 Ų2143.7 Ų43.713%0.12728%0.275CS..EExtended strand (participates in β ladder)trans-123.331.6173.9-159.90000110.7R116 V130 L132 P177 P178 F179R116-V139 HydrophobicContact CG-CG2 4.27Å; V130-V139 PolarHBondContact O-N 2.87Å; L132-V139 HydrophobicContact CB-CG2 4.47Å; L132-V139 HydrophobicContact CD2-CG2 3.82Å; L132-V139 HydrophobicContact CG-CG2 3.57Å; V139-P177 HydrophobicContact CG1-CB 3.72Å; V139-P178 CarbonylContact O-C 3.6Å; V139-P178 VanDerWaalsContact O-CA 3.3Å; V139-P178 WeakPolarHBondContact O-CA 3.42Å; V139-F179 PolarHBondContact O-N 2.79Å
140G94.7Very high96.7Very high18 Ų1844 Ų4419%0.18628%0.276CS..EExtended strand (participates in β ladder)trans139.4-170.4179.400000113S138 F179S138-G140 PolarHBondContact OG-N 3.02Å; S138-G140 PolarHBondContact OG-O 3.41Å; G140-F179 CarbonylContact C-O 3.55Å; G140-F179 WeakPolarHBondContact CA-O 3.34Å
141E93.6Very high96.7Very high114 Ų11444.1 Ų44.153%0.53328%0.277SS..EExtended strand (participates in β ladder)trans-129.2149.1178.159.1171.5-141.200111.3S143 F179E141-S143 PolarHBondContact OE1-OG 2.86Å; E141-F179 PolarHBondContact N-O 3.1Å
142V96.4Very high96.7Very high15 Ų1543.7 Ų43.79%0.09128%0.275CS..  trans-10988.3171.6-174.30000107.4V120 V130 I149 T164 F174V120-V142 HydrophobicContact CG1-CG1 4.35Å; V130-V142 HydrophobicContact CG2-CG2 3.67Å; V142-I149 HydrophobicContact CG1-CD1 3.68Å; V142-T164 HydrophobicContact CG1-CG2 3.94Å; V142-F174 HydrophobicContact CG1-CZ 4.06Å
143S93.9Very high96.7Very high39 Ų3942.6 Ų42.627%0.27327%0.269SS..  trans-113.6172.8179.156.10000111.2E141 F174 F181E141-S143 PolarHBondContact OE1-OG 2.86Å; S143-F174 WeakPolarHBondContact O-CE1 3.47Å; S143-F174 WeakPolarHBondContact O-CZ 3.33Å; S143-F181 WeakPolarHBondContact OG-CB 3.3Å
144G93Very high96.8Very high43 Ų4340.6 Ų40.644%0.44326%0.262SS..SBendtrans102.5-3175.500000116.3
145H97.6Very high96.9Very high24 Ų2438 Ų3811%0.11125%0.246CC..  trans-111.8144.7176.5-71.8-63.3000112.7F127 I149 T164 S166 D168 C170 S172F127-H145 HydrophobicContact CD2-CB 4.45Å; H145-I149 HydrophobicContact CB-CD1 4.31Å; H145-I149 HydrophobicContact CB-CG1 4.07Å; H145-T164 PolarHBondContact CD2-OG1 3.33Å; H145-T164 PolarHBondContact NE2-OG1 3.28Å; H145-S166 WeakPolarHBondContact CE1-CB 3.26Å; H145-S166 WeakPolarHBondContact ND1-CB 3.42Å; H145-S166 PolarHBondContact ND1-OG 3.21Å; H145-D168 WeakPolarHBondContact CA-OD2 3.32Å; H145-D168 VanDerWaalsContact CB-OD2 3.23Å; H145-D168 WeakPolarHBondContact CB-OD2 3.49Å; H145-D168 IonicContact CE1-OD1 3.4Å; H145-D168 IonicContact CG-OD2 3.63Å; H145-D168 IonicContact ND1-OD1 3.19Å; H145-D168 PolarHBondContact ND1-OD1 2.85Å; H145-D168 IonicContact ND1-OD2 2.83Å; H145-D168 PolarHBondContact ND1-OD2 2.88Å; H145-C170 PolarHBondContact CE1-O 3.12Å; H145-S172 PolarHBondContact CE1-OG 3.46Å; H145-S172 VanDerWaalsContact CE1-OG 3.23Å; H145-S172 WeakPolarHBondContact NE2-CB 3.37Å; H145-S172 PolarHBondContact NE2-OG 3.43Å
146A96Very high96.9Very high85 Ų8537.7 Ų37.770%0.70224%0.238SC*.SBendtrans-104-6.8178.400000113.2D168A146-D168 PolarHBondContact N-OD2 3.08Å
147K97.7Very high96.8Very high105 Ų10542.4 Ų42.446%0.45725%0.251SS..SBendtrans-134.6173.8176.6-66-174-177.2175.30109.6F127 S166 D167 D168F127-K147 WeakPolarHBondContact CD2-O 3.45Å; F127-K147 WeakPolarHBondContact CE2-O 3.4Å; F127-K147 WeakPolarHBondContact CG-O 3.43Å; K147-S166 PolarHBondContact O-OG 2.82Å; K147-D167 HydrophobicContact CB-CB 4.06Å; K147-D167 HydrophobicContact CD-CB 3.98Å; K147-D167 WeakPolarHBondContact CD-O 3.22Å; K147-D168 HydrophobicContact CB-CB 4.2Å; K147-D168 HydrophobicContact CD-CB 4.42Å; K147-D168 HydrophobicContact CG-CB 4.24Å
148L97.3Very high96.6Very high27 Ų2747.2 Ų47.214%0.14126%0.26CS..  trans-51.6148.2176.267.884.3000112.1K106 D122 F127 N150 S166 D167K106-L148 HydrophobicContact CD-CD1 3.97Å; D122-L148 HydrophobicContact CB-CB 3.79Å; D122-L148 HydrophobicContact CB-CD2 4.16Å; F127-L148 HydrophobicContact CD1-CB 4.43Å; L148-N150 WeakPolarHBondContact CD1-OD1 3.32Å; L148-S166 WeakPolarHBondContact O-CA 3.13Å; L148-S166 PolarHBondContact O-OG 3.12Å; L148-D167 HydrophobicContact CD1-CB 4.34Å; L148-D167 WeakPolarHBondContact CD1-OD2 3.45Å; L148-D167 HydrophobicContact CG-CB 4.34Å; L148-D167 PolarHBondContact O-N 2.95Å
149I98.7Very high96.5Very high1 Ų145.9 Ų45.91%0.00525%0.249CC..EExtended strand (participates in β ladder)trans-102124.3179.7-60.7170.6000108.3V120 G121 F127 V142 H145 S151 T164 A165V120-I149 HydrophobicContact CB-CB 3.85Å; V120-I149 HydrophobicContact CB-CG2 3.57Å; V120-I149 HydrophobicContact CG1-CB 4.41Å; V120-I149 HydrophobicContact CG1-CD1 4.34Å; V120-I149 HydrophobicContact CG1-CG2 3.86Å; V120-I149 HydrophobicContact CG2-CB 4.31Å; V120-I149 HydrophobicContact CG2-CG2 3.68Å; G121-I149 WeakPolarHBondContact CA-O 3.46Å; G121-I149 PolarHBondContact O-N 2.98Å; F127-I149 HydrophobicContact CB-CB 4.4Å; F127-I149 HydrophobicContact CB-CD1 3.6Å; F127-I149 HydrophobicContact CB-CG1 3.69Å; V142-I149 HydrophobicContact CG1-CD1 3.68Å; H145-I149 HydrophobicContact CB-CD1 4.31Å; H145-I149 HydrophobicContact CB-CG1 4.07Å; I149-S151 WeakPolarHBondContact CG2-O 3.33Å; I149-T164 HydrophobicContact CG2-CG2 4.1Å; I149-A165 CarbonylContact C-O 3.58Å; I149-A165 VanDerWaalsContact CG2-O 3.3Å; I149-A165 WeakPolarHBondContact CG2-O 3.36Å
150N98.4Very high96.6Very high17 Ų1745 Ų459%0.09124%0.243CC..EExtended strand (participates in β ladder)trans-83-36.8-177.4-67.9-48000113.1K106 L148 A165 D167 V192K106-N150 PolarHBondContact NZ-OD1 2.82Å; L148-N150 WeakPolarHBondContact CD1-OD1 3.32Å; N150-A165 PolarHBondContact N-O 3.49Å; N150-D167 PolarHBondContact ND2-OD1 2.9Å; N150-V192 PolarHBondContact ND2-O 2.9Å
151S98.8Very high96.7Very high3 Ų345.6 Ų45.62%0.02124%0.24CC..EExtended strand (participates in β ladder)trans-147.7145.7-170.3-170.60000111.6D107 I149 T164 A165 I195 R196D107-S151 WeakPolarHBondContact OD2-CA 3.21Å; D107-S151 PolarHBondContact OD2-OG 3.28Å; I149-S151 WeakPolarHBondContact CG2-O 3.33Å; S151-T164 CarbonylContact O-C 3.5Å; S151-T164 VanDerWaalsContact O-CA 3.3Å; S151-T164 WeakPolarHBondContact O-CA 3.44Å; S151-A165 PolarHBondContact N-O 3.09Å; S151-A165 PolarHBondContact O-N 3.15Å; S151-I195 PolarHBondContact OG-N 3.09Å; S151-R196 PolarHBondContact OG-NH1 2.96Å
152V98.8Very high97Very high0 Ų040.1 Ų40.10%021%0.214CC..EExtended strand (participates in β ladder)trans-136.2145.417565.10000109.3D107 A109 A118 V120 L162 A163 T164 R196D107-V152 HydrophobicContact CB-CG1 4.14Å; D107-V152 PolarHBondContact OD2-N 3.12Å; A109-V152 HydrophobicContact CB-CG1 4.04Å; A118-V152 HydrophobicContact CB-CG2 3.87Å; V120-V152 HydrophobicContact CB-CB 4.3Å; V120-V152 HydrophobicContact CB-CG1 4.39Å; V120-V152 HydrophobicContact CG1-CB 3.66Å; V120-V152 HydrophobicContact CG1-CG1 4Å; V120-V152 HydrophobicContact CG1-CG2 4.03Å; V120-V152 HydrophobicContact CG2-CB 3.67Å; V120-V152 HydrophobicContact CG2-CG1 3.64Å; V152-L162 HydrophobicContact CG2-CD1 4.3Å; V152-L162 HydrophobicContact CG2-CD2 4.17Å; V152-L162 HydrophobicContact CG2-CG 4.05Å; V152-A163 WeakPolarHBondContact CA-O 3.49Å; V152-T164 HydrophobicContact CB-CG2 4.16Å; V152-T164 HydrophobicContact CG2-CG2 3.84Å; V152-R196 PolarHBondContact O-NH1 2.87Å; V152-R196 VanDerWaalsContact O-NH1 3.07Å
153D98.8Very high97.1Very high26 Ų2639.4 Ų39.414%0.13921%0.21CC..EExtended strand (participates in β ladder)trans-145.4156.2167.4-158.49.7000111.6L162 A163 R196 F197D153-L162 WeakPolarHBondContact O-CA 3.34Å; D153-A163 PolarHBondContact N-O 2.9Å; D153-A163 PolarHBondContact O-N 2.58Å; D153-R196 VanDerWaalsContact OD2-CA 3.3Å; D153-R196 WeakPolarHBondContact OD2-CA 3.49Å; D153-F197 HydrophobicContact CB-CD2 4.03Å; D153-F197 PolarHBondContact OD2-N 2.9Å
154I98.5Very high97.3Very high0 Ų037.6 Ų37.60%020%0.197CC..EExtended strand (participates in β ladder)trans-119132.7178.3-63.7176.4000108.3A109 T111 A118 Q156 R161 L162A109-I154 HydrophobicContact CB-CB 4.43Å; A109-I154 HydrophobicContact CB-CD1 4.2Å; A109-I154 HydrophobicContact CB-CG1 3.91Å; T111-I154 HydrophobicContact CG2-CD1 4.01Å; T111-I154 HydrophobicContact CG2-CG2 3.86Å; A118-I154 HydrophobicContact CB-CD1 3.86Å; A118-I154 HydrophobicContact CB-CG1 4.3Å; I154-Q156 PolarHBondContact O-N 3.42Å; I154-Q156 PolarHBondContact O-NE2 2.93Å; I154-R161 WeakPolarHBondContact CA-O 3.34Å; I154-L162 HydrophobicContact CD1-CD1 4.49Å; I154-L162 HydrophobicContact CG1-CB 4.4Å; I154-L162 HydrophobicContact CG1-CD1 4.19Å; I154-L162 HydrophobicContact CG1-CG 4.31Å
155R98.3Very high97.6Very high15 Ų1535.5 Ų35.56%0.05718%0.176CC..  trans-62.6118.6172.6-174.1-179.5-177.3-97.4-2.4109.7K157 R158 P159 Y160 R161 F197 G201 G218R155-K157 VanDerWaalsContact NH1-C 3.27Å; R155-K157 PolarHBondContact NH1-O 3.45Å; R155-K157 PolarHBondContact O-N 2.92Å; R155-R158 PolarHBondContact NH1-O 3.35Å; R155-P159 PolarHBondContact NH1-O 2.82Å; R155-Y160 WeakPolarHBondContact O-CD1 3.42Å; R155-R161 HydrophobicContact CB-CB 3.89Å; R155-R161 PolarHBondContact N-O 3.2Å; R155-F197 HydrophobicContact CB-CD1 3.83Å; R155-F197 HydrophobicContact CB-CD2 4.17Å; R155-F197 HydrophobicContact CB-CE1 3.84Å; R155-F197 HydrophobicContact CB-CE2 4.18Å; R155-F197 HydrophobicContact CB-CG 4Å; R155-F197 HydrophobicContact CB-CZ 4.02Å; R155-F197 HydrophobicContact CG-CD1 4.05Å; R155-F197 HydrophobicContact CG-CE1 4.27Å; R155-F197 HydrophobicContact CG-CG 4.49Å; R155-F197 VanDerWaalsContact N-CD2 3.35Å; R155-G201 PolarHBondContact NE-O 2.94Å; R155-G201 PolarHBondContact NH2-O 2.87Å; R155-G218 WeakPolarHBondContact CD-O 3.41Å
156Q96.2Very high97.6Very high56 Ų5634.4 Ų34.426%0.26217%0.171SC..SBendtrans-75.518.3-175.4-58-59.8-50.200113.9W110 E112 I154W110-Q156 PolarHBondContact O-NE2 2.82Å; E112-Q156 VanDerWaalsContact CA-OE1 3.23Å; E112-Q156 HydrophobicContact CB-CB 4.25Å; E112-Q156 WeakPolarHBondContact CB-O 3.49Å; E112-Q156 WeakPolarHBondContact CG-O 3.37Å; I154-Q156 PolarHBondContact O-N 3.42Å; I154-Q156 PolarHBondContact O-NE2 2.93Å
157K94.4Very high97.7Very high126 Ų12631.4 Ų31.455%0.54814%0.143SC..SBendtrans-142.2153.3178.7-166.8176.3-177.9174.40110.4R155 P159R155-K157 VanDerWaalsContact NH1-C 3.27Å; R155-K157 PolarHBondContact NH1-O 3.45Å; R155-K157 PolarHBondContact O-N 2.92Å; K157-P159 CarbonylContact O-C 3.5Å; K157-P159 VanDerWaalsContact O-C 3.32Å
158R94.1Very high97.7Very high164 Ų16427.7 Ų27.762%0.61913%0.128SC*.SBendtrans-74.4146.7171.3-67.9178.6-178.9-103.6-0.2111.7R155 Y160R155-R158 PolarHBondContact NH1-O 3.35Å; R158-Y160 HydrophobicContact CG-CD1 4.38Å; R158-Y160 HydrophobicContact CG-CE1 4.1Å
159P95.8Very high97.8Very high64 Ų6428.7 Ų28.742%0.41614%0.135SC..SBendcis-65.2140.3-10.232.7-36.7000110.5R155 K157 T219R155-P159 PolarHBondContact NH1-O 2.82Å; K157-P159 CarbonylContact O-C 3.5Å; K157-P159 VanDerWaalsContact O-C 3.32Å; P159-T219 HydrophobicContact CG-CG2 4.12Å
160Y97.3Very high97.7Very high3 Ų329.1 Ų29.11%0.01214%0.138CC..PPolyproline II helixtrans-67.2144.4-179.2-66.1-43.5000110R155 R158 P177R155-Y160 WeakPolarHBondContact O-CD1 3.42Å; R158-Y160 HydrophobicContact CG-CD1 4.38Å; R158-Y160 HydrophobicContact CG-CE1 4.1Å; Y160-P177 HydrophobicContact CD2-CG 4.29Å
161R98.4Very high97.7Very high30 Ų3028.4 Ų28.411%0.11314%0.135CC..EExtended strand (participates in β ladder)trans-134.8148.3173.4-62.7-65.3-177-103.53.5108I154 R155 F173 F174 F197 T219I154-R161 WeakPolarHBondContact CA-O 3.34Å; R155-R161 HydrophobicContact CB-CB 3.89Å; R155-R161 PolarHBondContact N-O 3.2Å; R161-F173 HydrophobicContact CB-CE1 4.43Å; R161-F173 HydrophobicContact CB-CE2 4.19Å; R161-F173 HydrophobicContact CB-CZ 3.82Å; R161-F173 VanDerWaalsContact CD-CE1 3.46Å; R161-F173 HydrophobicContact CG-CE1 4.04Å; R161-F173 HydrophobicContact CG-CE2 4.43Å; R161-F173 HydrophobicContact CG-CZ 3.59Å; R161-F174 WeakPolarHBondContact CA-O 3.44Å; R161-F174 VanDerWaalsContact CD-O 3.31Å; R161-F174 WeakPolarHBondContact CD-O 2.94Å; R161-F197 HydrophobicContact CB-CE1 4.27Å; R161-F197 HydrophobicContact CB-CZ 3.82Å; R161-T219 PolarHBondContact NE-O 3.25Å
162L98.6Very high97.7Very high0 Ų028.2 Ų28.20%013%0.134CC..EExtended strand (participates in β ladder)trans-122.9144.3171.3176.3157.7000107A118 V130 V152 D153 I154 T164 F174 F179A118-L162 HydrophobicContact CB-CD1 3.54Å; V130-L162 HydrophobicContact CG2-CD1 3.51Å; V152-L162 HydrophobicContact CG2-CD1 4.3Å; V152-L162 HydrophobicContact CG2-CD2 4.17Å; V152-L162 HydrophobicContact CG2-CG 4.05Å; D153-L162 WeakPolarHBondContact O-CA 3.34Å; I154-L162 HydrophobicContact CD1-CD1 4.49Å; I154-L162 HydrophobicContact CG1-CB 4.4Å; I154-L162 HydrophobicContact CG1-CD1 4.19Å; I154-L162 HydrophobicContact CG1-CG 4.31Å; L162-T164 HydrophobicContact CD2-CG2 3.81Å; L162-F174 HydrophobicContact CB-CB 4.07Å; L162-F174 HydrophobicContact CD2-CB 4.19Å; L162-F174 HydrophobicContact CD2-CD1 4.46Å; L162-F174 HydrophobicContact CD2-CD2 3.28Å; L162-F174 HydrophobicContact CD2-CE2 3.66Å; L162-F174 HydrophobicContact CD2-CG 3.76Å; L162-F174 HydrophobicContact CD2-CZ 4.41Å; L162-F174 HydrophobicContact CG-CD2 4.49Å; L162-F174 PolarHBondContact N-O 2.85Å; L162-F174 WeakPolarHBondContact O-CD2 3.28Å; L162-F174 PolarHBondContact O-N 2.78Å; L162-F179 HydrophobicContact CB-CD1 3.6Å; L162-F179 HydrophobicContact CB-CE1 3.69Å; L162-F179 HydrophobicContact CB-CG 4.37Å; L162-F179 HydrophobicContact CD1-CD1 4.39Å; L162-F179 HydrophobicContact CD1-CG 4.39Å
163A98.8Very high97.7Very high0 Ų028.2 Ų28.20%013%0.134CC..EExtended strand (participates in β ladder)trans-139144.7175.500000110.5V152 D153 S172 F173 I195 F197 L204V152-A163 WeakPolarHBondContact CA-O 3.49Å; D153-A163 PolarHBondContact N-O 2.9Å; D153-A163 PolarHBondContact O-N 2.58Å; A163-S172 CarbonylContact C-O 3.55Å; A163-S172 VanDerWaalsContact CA-O 3.24Å; A163-S172 WeakPolarHBondContact CA-O 3.38Å; A163-F173 HydrophobicContact CB-CD2 4.2Å; A163-I195 HydrophobicContact CB-CD1 3.41Å; A163-I195 VanDerWaalsContact CB-CD1 3.41Å; A163-I195 HydrophobicContact CB-CG1 4.18Å; A163-F197 HydrophobicContact CB-CE2 3.81Å; A163-F197 HydrophobicContact CB-CZ 3.95Å; A163-L204 HydrophobicContact CB-CD1 4.03Å; A163-L204 HydrophobicContact CB-CD2 3.8Å
164T98.8Very high97.7Very high0 Ų027 Ų270%013%0.127CC..EExtended strand (participates in β ladder)trans-129.5155.7-178.853.70000111.4V120 V142 H145 I149 S151 V152 L162 G171 S172 F174V120-T164 HydrophobicContact CG1-CG2 4.03Å; V142-T164 HydrophobicContact CG1-CG2 3.94Å; H145-T164 PolarHBondContact CD2-OG1 3.33Å; H145-T164 PolarHBondContact NE2-OG1 3.28Å; I149-T164 HydrophobicContact CG2-CG2 4.1Å; S151-T164 CarbonylContact O-C 3.5Å; S151-T164 VanDerWaalsContact O-CA 3.3Å; S151-T164 WeakPolarHBondContact O-CA 3.44Å; V152-T164 HydrophobicContact CB-CG2 4.16Å; V152-T164 HydrophobicContact CG2-CG2 3.84Å; L162-T164 HydrophobicContact CD2-CG2 3.81Å; T164-G171 CarbonylContact O-C 3.57Å; T164-G171 WeakPolarHBondContact O-CA 3.27Å; T164-S172 PolarHBondContact N-O 2.96Å; T164-S172 PolarHBondContact O-N 3.15Å; T164-F174 HydrophobicContact CG2-CE2 4.1Å; T164-F174 WeakPolarHBondContact OG1-CE2 3.31Å
165A98.6Very high97.6Very high0 Ų031.1 Ų31.10%015%0.146CC..EExtended strand (participates in β ladder)trans-132.2137.5178.200000110.9I149 N150 S151 V192 I195I149-A165 CarbonylContact C-O 3.58Å; I149-A165 VanDerWaalsContact CG2-O 3.3Å; I149-A165 WeakPolarHBondContact CG2-O 3.36Å; N150-A165 PolarHBondContact N-O 3.49Å; S151-A165 PolarHBondContact N-O 3.09Å; S151-A165 PolarHBondContact O-N 3.15Å; A165-V192 HydrophobicContact CB-CB 3.75Å; A165-V192 HydrophobicContact CB-CG1 3.45Å; A165-V192 VanDerWaalsContact CB-CG1 3.45Å; A165-I195 HydrophobicContact CB-CB 3.87Å; A165-I195 HydrophobicContact CB-CG2 3.85Å
166S98.6Very high97.4Very high0 Ų031.3 Ų31.30%015%0.153CC..EExtended strand (participates in β ladder)trans-138.4162.4-165.3172.10000114.1H145 K147 L148 D168 T169 C170 V192H145-S166 WeakPolarHBondContact CE1-CB 3.26Å; H145-S166 WeakPolarHBondContact ND1-CB 3.42Å; H145-S166 PolarHBondContact ND1-OG 3.21Å; K147-S166 PolarHBondContact O-OG 2.82Å; L148-S166 WeakPolarHBondContact O-CA 3.13Å; L148-S166 PolarHBondContact O-OG 3.12Å; S166-D168 VanDerWaalsContact CB-OD1 3.23Å; S166-D168 WeakPolarHBondContact CB-OD1 3.28Å; S166-D168 PolarHBondContact O-N 2.8Å; S166-D168 PolarHBondContact OG-N 3.18Å; S166-D168 VanDerWaalsContact OG-N 3.16Å; S166-D168 PolarHBondContact OG-OD1 2.8Å; S166-D168 PolarHBondContact OG-OD2 2.77Å; S166-D168 VanDerWaalsContact OG-OD2 3.08Å; S166-T169 PolarHBondContact O-N 3.27Å; S166-C170 PolarHBondContact N-O 3.38Å; S166-C170 VanDerWaalsContact N-O 3.11Å; S166-V192 PolarHBondContact O-N 3.03Å
167D98.1Very high97.3Very high23 Ų2331.2 Ų31.212%0.12316%0.157CC..THydrogen-bonded Turntrans-70.7-7.5171.4-79.1-0.9000113K147 L148 N150 T169 F191K147-D167 HydrophobicContact CB-CB 4.06Å; K147-D167 HydrophobicContact CD-CB 3.98Å; K147-D167 WeakPolarHBondContact CD-O 3.22Å; L148-D167 HydrophobicContact CD1-CB 4.34Å; L148-D167 WeakPolarHBondContact CD1-OD2 3.45Å; L148-D167 HydrophobicContact CG-CB 4.34Å; L148-D167 PolarHBondContact O-N 2.95Å; N150-D167 PolarHBondContact ND2-OD1 2.9Å; D167-T169 PolarHBondContact O-N 3.12Å; D167-F191 HydrophobicContact CB-CD1 3.96Å; D167-F191 HydrophobicContact CB-CD2 4.44Å; D167-F191 HydrophobicContact CB-CE1 4.14Å; D167-F191 HydrophobicContact CB-CG 4.13Å; D167-F191 HydrophobicContact CB-CZ 4.46Å; D167-F191 WeakPolarHBondContact O-CD1 3.2Å; D167-F191 VanDerWaalsContact O-CE1 3.31Å; D167-F191 WeakPolarHBondContact O-CE1 3.43Å; D167-F191 WeakPolarHBondContact OD1-CD2 3.3Å; D167-F191 WeakPolarHBondContact OD1-CG 3.4Å
168D97.7Very high97.4Very high26 Ų2628.9 Ų28.914%0.13916%0.155CC..THydrogen-bonded Turntrans-79.316170.663.924.1000113.5H145 A146 K147 S166 C170H145-D168 WeakPolarHBondContact CA-OD2 3.32Å; H145-D168 VanDerWaalsContact CB-OD2 3.23Å; H145-D168 WeakPolarHBondContact CB-OD2 3.49Å; H145-D168 IonicContact CE1-OD1 3.4Å; H145-D168 IonicContact CG-OD2 3.63Å; H145-D168 IonicContact ND1-OD1 3.19Å; H145-D168 PolarHBondContact ND1-OD1 2.85Å; H145-D168 IonicContact ND1-OD2 2.83Å; H145-D168 PolarHBondContact ND1-OD2 2.88Å; A146-D168 PolarHBondContact N-OD2 3.08Å; K147-D168 HydrophobicContact CB-CB 4.2Å; K147-D168 HydrophobicContact CD-CB 4.42Å; K147-D168 HydrophobicContact CG-CB 4.24Å; S166-D168 VanDerWaalsContact CB-OD1 3.23Å; S166-D168 WeakPolarHBondContact CB-OD1 3.28Å; S166-D168 PolarHBondContact O-N 2.8Å; S166-D168 PolarHBondContact OG-N 3.18Å; S166-D168 VanDerWaalsContact OG-N 3.16Å; S166-D168 PolarHBondContact OG-OD1 2.8Å; S166-D168 PolarHBondContact OG-OD2 2.77Å; S166-D168 VanDerWaalsContact OG-OD2 3.08Å; D168-C170 PolarHBondContact O-N 2.97Å; D168-C170 WeakPolarHBondContact OD1-CB 3.42Å; D168-C170 PolarHBondContact OD1-N 2.81Å; D168-C170 VanDerWaalsContact OD1-N 3.13Å
169T98.1Very high97.6Very high49 Ų4921.1 Ų21.130%0.30113%0.126SC..SBendtrans67.47.7178.271.10000114.8S166 D167 Q190S166-T169 PolarHBondContact O-N 3.27Å; D167-T169 PolarHBondContact O-N 3.12Å; T169-Q190 WeakPolarHBondContact CA-O 3.44Å; T169-Q190 WeakPolarHBondContact CB-O 3.33Å
170C97.4Very high97.7Very high9 Ų923.9 Ų23.96%0.06113%0.131CC..  trans-120158-177.2-610000112.1H145 S166 D168 T184 L185H145-C170 PolarHBondContact CE1-O 3.12Å; S166-C170 PolarHBondContact N-O 3.38Å; S166-C170 VanDerWaalsContact N-O 3.11Å; D168-C170 PolarHBondContact O-N 2.97Å; D168-C170 WeakPolarHBondContact OD1-CB 3.42Å; D168-C170 PolarHBondContact OD1-N 2.81Å; D168-C170 VanDerWaalsContact OD1-N 3.13Å; C170-T184 HydrophobicContact CB-CG2 3.45Å; C170-T184 VanDerWaalsContact CB-CG2 3.45Å; C170-L185 VanDerWaalsContact CA-O 3.32Å; C170-L185 WeakPolarHBondContact CA-O 3.47Å; C170-L185 WeakPolarHBondContact CB-O 3.19Å
171G97.9Very high97.8Very high2 Ų227.3 Ų27.32%0.02115%0.146CC..EExtended strand (participates in β ladder)trans-98.4163.4155.400000111.2T164 T184 L185T164-G171 CarbonylContact O-C 3.57Å; T164-G171 WeakPolarHBondContact O-CA 3.27Å; G171-T184 CarbonylContact O-C 3.52Å; G171-T184 WeakPolarHBondContact O-CA 3.43Å; G171-T184 WeakPolarHBondContact O-CG2 3.24Å; G171-L185 PolarHBondContact N-O 3.01Å; G171-L185 PolarHBondContact O-N 3.1Å
172S98.6Very high97.7Very high0 Ų030 Ų300%016%0.159CC..EExtended strand (participates in β ladder)trans-127143.5168.5-63.30000110.2H145 A163 T164 F174H145-S172 PolarHBondContact CE1-OG 3.46Å; H145-S172 VanDerWaalsContact CE1-OG 3.23Å; H145-S172 WeakPolarHBondContact NE2-CB 3.37Å; H145-S172 PolarHBondContact NE2-OG 3.43Å; A163-S172 CarbonylContact C-O 3.55Å; A163-S172 VanDerWaalsContact CA-O 3.24Å; A163-S172 WeakPolarHBondContact CA-O 3.38Å; T164-S172 PolarHBondContact N-O 2.96Å; T164-S172 PolarHBondContact O-N 3.15Å; S172-F174 VanDerWaalsContact CB-CE2 3.49Å
173F98.7Very high97.7Very high0 Ų033 Ų330%017%0.172CC..EExtended strand (participates in β ladder)trans-117.9137.7-178.8-165.6-97.2000110.4R161 A163 K182 F183 F197 L204R161-F173 HydrophobicContact CB-CE1 4.43Å; R161-F173 HydrophobicContact CB-CE2 4.19Å; R161-F173 HydrophobicContact CB-CZ 3.82Å; R161-F173 VanDerWaalsContact CD-CE1 3.46Å; R161-F173 HydrophobicContact CG-CE1 4.04Å; R161-F173 HydrophobicContact CG-CE2 4.43Å; R161-F173 HydrophobicContact CG-CZ 3.59Å; A163-F173 HydrophobicContact CB-CD2 4.2Å; F173-K182 HydrophobicContact CD1-CD 4.27Å; F173-K182 WeakPolarHBondContact O-CA 3.26Å; F173-K182 VanDerWaalsContact O-CB 3.28Å; F173-K182 WeakPolarHBondContact O-CB 3.13Å; F173-K182 PolarHBondContact O-N 2.92Å; F173-F183 HydrophobicContact CB-CD2 4.37Å; F173-F183 HydrophobicContact CB-CE2 4.08Å; F173-F183 HydrophobicContact CB-CZ 4.25Å; F173-F183 HydrophobicContact CD1-CE1 4.17Å; F173-F183 HydrophobicContact CD1-CZ 4.06Å; F173-F183 HydrophobicContact CG-CZ 4.3Å; F173-F183 PolarHBondContact N-O 2.86Å; F173-F183 PolarHBondContact O-N 3.09Å; F173-F197 HydrophobicContact CE2-CE1 4.19Å; F173-F197 AromaticContact CE2-CZ 3.94Å; F173-F197 HydrophobicContact CE2-CZ 3.94Å; F173-L204 HydrophobicContact CD2-CD2 3.85Å; F173-L204 HydrophobicContact CE2-CD2 3.93Å
174F98.7Very high97.7Very high0 Ų034.6 Ų34.60%018%0.182CC..EExtended strand (participates in β ladder)trans-131.7144.7-170.5-56.7-107.3000110.9V142 S143 R161 L162 T164 S172 K180 F181V142-F174 HydrophobicContact CG1-CZ 4.06Å; S143-F174 WeakPolarHBondContact O-CE1 3.47Å; S143-F174 WeakPolarHBondContact O-CZ 3.33Å; R161-F174 WeakPolarHBondContact CA-O 3.44Å; R161-F174 VanDerWaalsContact CD-O 3.31Å; R161-F174 WeakPolarHBondContact CD-O 2.94Å; L162-F174 HydrophobicContact CB-CB 4.07Å; L162-F174 HydrophobicContact CD2-CB 4.19Å; L162-F174 HydrophobicContact CD2-CD1 4.46Å; L162-F174 HydrophobicContact CD2-CD2 3.28Å; L162-F174 HydrophobicContact CD2-CE2 3.66Å; L162-F174 HydrophobicContact CD2-CG 3.76Å; L162-F174 HydrophobicContact CD2-CZ 4.41Å; L162-F174 HydrophobicContact CG-CD2 4.49Å; L162-F174 PolarHBondContact N-O 2.85Å; L162-F174 WeakPolarHBondContact O-CD2 3.28Å; L162-F174 PolarHBondContact O-N 2.78Å; T164-F174 HydrophobicContact CG2-CE2 4.1Å; T164-F174 WeakPolarHBondContact OG1-CE2 3.31Å; S172-F174 VanDerWaalsContact CB-CE2 3.49Å; F174-K180 WeakPolarHBondContact CA-O 3.18Å; F174-K180 WeakPolarHBondContact CB-O 3.17Å; F174-F181 VanDerWaalsContact CD1-CA 3.47Å; F174-F181 HydrophobicContact CD1-CB 4.16Å; F174-F181 HydrophobicContact CE1-CB 3.97Å; F174-F181 HydrophobicContact CE1-CD2 4.32Å; F174-F181 HydrophobicContact CZ-CD2 4.42Å
175E97.5Very high97.6Very high87 Ų8735.1 Ų35.141%0.40718%0.184SC..EExtended strand (participates in β ladder)trans-109.6142.5171.260.7-177.6-156.400110.6F179 K180E175-F179 CarbonylContact O-C 3.58Å; E175-F179 VanDerWaalsContact O-CA 3.26Å; E175-F179 WeakPolarHBondContact O-CA 3.22Å; E175-K180 PolarHBondContact N-O 2.75Å; E175-K180 PolarHBondContact O-N 3.33Å
176G93.5Very high97.6Very high19 Ų1943.9 Ų43.920%0.19622%0.217CC..THydrogen-bonded Turntrans-177.3-179.7-178.400000113.3P178G176-P178 VanDerWaalsContact CA-O 3.31Å; G176-P178 WeakPolarHBondContact CA-O 3.42Å
177P94.2Very high97.5Very high54 Ų5446.1 Ų46.135%0.35123%0.23SC..THydrogen-bonded Turncis-90.3151.54.425-13.3000113.8V139 Y160 F179V139-P177 HydrophobicContact CG1-CB 3.72Å; Y160-P177 HydrophobicContact CD2-CG 4.29Å; P177-F179 HydrophobicContact CB-CE2 4.47Å
178P96.6Very high97.5Very high77 Ų7745.7 Ų45.750%0.523%0.227SC..THydrogen-bonded Turncis-66.3140.4-6.429.5-35000111.1V139 G176 K180V139-P178 CarbonylContact O-C 3.6Å; V139-P178 VanDerWaalsContact O-CA 3.3Å; V139-P178 WeakPolarHBondContact O-CA 3.42Å; G176-P178 VanDerWaalsContact CA-O 3.31Å; G176-P178 WeakPolarHBondContact CA-O 3.42Å; P178-K180 PolarHBondContact O-N 2.72Å
179F98.1Very high97.5Very high0 Ų048.9 Ų48.90%025%0.251CS..BIsolated β-bridgetrans-69.7125.6-178.7-68.9-81.2000110.9T111 V130 V139 G140 E141 L162 E175 P177T111-F179 HydrophobicContact CG2-CZ 4.5Å; V130-F179 HydrophobicContact CB-CD2 4.29Å; V130-F179 HydrophobicContact CG1-CD2 3.67Å; V130-F179 HydrophobicContact CG1-CE2 3.95Å; V130-F179 HydrophobicContact CG2-CB 4.49Å; V130-F179 HydrophobicContact CG2-CD2 4.38Å; V139-F179 PolarHBondContact O-N 2.79Å; G140-F179 CarbonylContact C-O 3.55Å; G140-F179 WeakPolarHBondContact CA-O 3.34Å; E141-F179 PolarHBondContact N-O 3.1Å; L162-F179 HydrophobicContact CB-CD1 3.6Å; L162-F179 HydrophobicContact CB-CE1 3.69Å; L162-F179 HydrophobicContact CB-CG 4.37Å; L162-F179 HydrophobicContact CD1-CD1 4.39Å; L162-F179 HydrophobicContact CD1-CG 4.39Å; E175-F179 CarbonylContact O-C 3.58Å; E175-F179 VanDerWaalsContact O-CA 3.26Å; E175-F179 WeakPolarHBondContact O-CA 3.22Å; P177-F179 HydrophobicContact CB-CE2 4.47Å
180K97.8Very high97.4Very high123 Ų12351.2 Ų51.254%0.53526%0.259SS..EExtended strand (participates in β ladder)trans-133.4144.4178.2-64-175.5-179.5-177.60109.9F174 E175 P178 K182F174-K180 WeakPolarHBondContact CA-O 3.18Å; F174-K180 WeakPolarHBondContact CB-O 3.17Å; E175-K180 PolarHBondContact N-O 2.75Å; E175-K180 PolarHBondContact O-N 3.33Å; P178-K180 PolarHBondContact O-N 2.72Å; K180-K182 PolarHBondContact O-N 2.93Å
181F98.4Very high97.5Very high75 Ų7555.1 Ų55.133%0.32928%0.275SS..EExtended strand (participates in β ladder)trans-57.1134.8175.3173.5-93.7000110.3S143 F174 F183S143-F181 WeakPolarHBondContact OG-CB 3.3Å; F174-F181 VanDerWaalsContact CD1-CA 3.47Å; F174-F181 HydrophobicContact CD1-CB 4.16Å; F174-F181 HydrophobicContact CE1-CB 3.97Å; F174-F181 HydrophobicContact CE1-CD2 4.32Å; F174-F181 HydrophobicContact CZ-CD2 4.42Å; F181-F183 VanDerWaalsContact CZ-C 3.44Å; F181-F183 VanDerWaalsContact CZ-CA 3.44Å
182K97.8Very high97.5Very high85 Ų8555 Ų5537%0.3727%0.274SS..EExtended strand (participates in β ladder)trans-110.5-58.2176.7-160.9-173.9174.1-179.40111.1F173 K180F173-K182 HydrophobicContact CD1-CD 4.27Å; F173-K182 WeakPolarHBondContact O-CA 3.26Å; F173-K182 VanDerWaalsContact O-CB 3.28Å; F173-K182 WeakPolarHBondContact O-CB 3.13Å; F173-K182 PolarHBondContact O-N 2.92Å; K180-K182 PolarHBondContact O-N 2.93Å
183F98.1Very high97.5Very high64 Ų6455.7 Ų55.728%0.28128%0.277SS..EExtended strand (participates in β ladder)trans-163171.7176.957.5-99000112.3F173 F181 L185 T220F173-F183 HydrophobicContact CB-CD2 4.37Å; F173-F183 HydrophobicContact CB-CE2 4.08Å; F173-F183 HydrophobicContact CB-CZ 4.25Å; F173-F183 HydrophobicContact CD1-CE1 4.17Å; F173-F183 HydrophobicContact CD1-CZ 4.06Å; F173-F183 HydrophobicContact CG-CZ 4.3Å; F173-F183 PolarHBondContact N-O 2.86Å; F173-F183 PolarHBondContact O-N 3.09Å; F181-F183 VanDerWaalsContact CZ-C 3.44Å; F181-F183 VanDerWaalsContact CZ-CA 3.44Å; F183-L185 HydrophobicContact CD2-CD2 4.23Å; F183-L185 HydrophobicContact CE2-CD2 3.68Å; F183-T220 WeakPolarHBondContact CE1-O 3.46Å; F183-T220 WeakPolarHBondContact CZ-O 3.14Å
184T98.3Very high97.5Very high34 Ų3455.9 Ų55.921%0.20928%0.279CS..EExtended strand (participates in β ladder)trans-98.6138.3-179.9-510000111.4C170 G171 R186C170-T184 HydrophobicContact CB-CG2 3.45Å; C170-T184 VanDerWaalsContact CB-CG2 3.45Å; G171-T184 CarbonylContact O-C 3.52Å; G171-T184 WeakPolarHBondContact O-CA 3.43Å; G171-T184 WeakPolarHBondContact O-CG2 3.24Å; T184-R186 HydrophobicContact CG2-CG 3.7Å
185L98.1Very high97.5Very high10 Ų1055.9 Ų55.95%0.05228%0.279CS..EExtended strand (participates in β ladder)trans-91.8114.9170-52.5175.2000108.8C170 G171 F183 I195 L204 T206 Y216 G221C170-L185 VanDerWaalsContact CA-O 3.32Å; C170-L185 WeakPolarHBondContact CA-O 3.47Å; C170-L185 WeakPolarHBondContact CB-O 3.19Å; G171-L185 PolarHBondContact N-O 3.01Å; G171-L185 PolarHBondContact O-N 3.1Å; F183-L185 HydrophobicContact CD2-CD2 4.23Å; F183-L185 HydrophobicContact CE2-CD2 3.68Å; L185-I195 HydrophobicContact CD1-CD1 4.45Å; L185-L204 HydrophobicContact CD1-CD2 4.17Å; L185-T206 HydrophobicContact CD1-CG2 4.36Å; L185-Y216 HydrophobicContact CB-CE1 4.4Å; L185-Y216 HydrophobicContact CD1-CE1 4.43Å; L185-Y216 HydrophobicContact CD1-CE2 4.39Å; L185-Y216 HydrophobicContact CD2-CD1 3.98Å; L185-Y216 HydrophobicContact CD2-CE1 3.84Å; L185-Y216 HydrophobicContact CG-CE1 4.45Å; L185-G221 WeakPolarHBondContact CD2-O 3.19Å
186R96.8Very high97.6Very high184 Ų18453.2 Ų53.269%0.69427%0.265SS*.  trans-116.729.5-168-64.1-174.2176.5-85.5-2.1114.4T184T184-R186 HydrophobicContact CG2-CG 3.7Å
187D96.7Very high97.8Very high48 Ų4852.8 Ų52.826%0.25726%0.257SS..  trans-85.3-23.4-174.5-59.6-82.7000114F214 Y216 R223D187-F214 VanDerWaalsContact C-CE2 3.49Å; D187-F214 HydrophobicContact CB-CD1 4.02Å; D187-F214 HydrophobicContact CB-CD2 3.52Å; D187-F214 HydrophobicContact CB-CE1 4.03Å; D187-F214 HydrophobicContact CB-CE2 3.52Å; D187-F214 HydrophobicContact CB-CG 3.78Å; D187-F214 HydrophobicContact CB-CZ 3.78Å; D187-F214 VanDerWaalsContact O-CE2 3.27Å; D187-F214 WeakPolarHBondContact O-CE2 3.29Å; D187-F214 WeakPolarHBondContact O-CZ 3.4Å; D187-Y216 WeakPolarHBondContact CB-OH 3.27Å; D187-Y216 VanDerWaalsContact OD2-CE1 3.24Å; D187-Y216 WeakPolarHBondContact OD2-CE1 3.43Å; D187-Y216 PolarHBondContact OD2-OH 3.34Å; D187-R223 WeakPolarHBondContact OD1-CD 3.26Å; D187-R223 IonicContact OD1-CZ 3.54Å; D187-R223 IonicContact OD1-NE 3.08Å; D187-R223 IonicContact OD1-NH1 3.29Å; D187-R223 PolarHBondContact OD1-NH1 2.7Å
188H97.9Very high98Very high14 Ų1450.2 Ų50.27%0.06524%0.241CC..  trans-84.5148.9-179.5-76-74.1000112.2V192 T206 G208 D210 Q212 F214H188-V192 HydrophobicContact CB-CG2 3.73Å; H188-T206 PolarHBondContact CD2-OG1 3.04Å; H188-T206 WeakPolarHBondContact NE2-CB 3.43Å; H188-T206 PolarHBondContact NE2-OG1 2.94Å; H188-G208 PolarHBondContact CE1-N 2.8Å; H188-D210 VanDerWaalsContact CA-OD2 3.27Å; H188-D210 WeakPolarHBondContact CA-OD2 3.47Å; H188-D210 WeakPolarHBondContact CB-OD2 3.33Å; H188-D210 IonicContact CE1-OD1 3.63Å; H188-D210 IonicContact CG-OD2 3.01Å; H188-D210 IonicContact ND1-OD1 2.8Å; H188-D210 PolarHBondContact ND1-OD1 3.12Å; H188-D210 IonicContact ND1-OD2 3.58Å; H188-D210 PolarHBondContact ND1-OD2 2.88Å; H188-Q212 PolarHBondContact CE1-O 2.86Å; H188-F214 AromaticContact CD2-CD2 3.78Å; H188-F214 AromaticContact CE1-CD2 3.53Å; H188-F214 AromaticContact CE1-CE2 3.7Å; H188-F214 AromaticContact CG-CE2 3.9Å; H188-F214 AromaticContact ND1-CD2 3.91Å; H188-F214 AromaticContact ND1-CE2 3.64Å; H188-F214 AromaticContact NE2-CD2 3.47Å; H188-F214 WeakPolarHBondContact NE2-CD2 3.29Å
189S97.5Very high98Very high93 Ų9349.6 Ų49.665%0.6524%0.237SC*.SBendtrans-106.2-6.1177.859.10000113.6D210S189-D210 PolarHBondContact N-OD2 2.71Å; S189-D210 WeakPolarHBondContact OG-CB 3.3Å
190Q98.1Very high97.9Very high98 Ų9853.3 Ų53.346%0.45826%0.257SS..SBendtrans-139-175.1175.8-59.9-172.422.100110.1T169 V192 A209 D210T169-Q190 WeakPolarHBondContact CA-O 3.44Å; T169-Q190 WeakPolarHBondContact CB-O 3.33Å; Q190-V192 PolarHBondContact O-N 3.28Å; Q190-A209 HydrophobicContact CB-CB 3.87Å; Q190-A209 PolarHBondContact OE1-O 2.88Å; Q190-D210 HydrophobicContact CB-CB 4.09Å; Q190-D210 HydrophobicContact CG-CB 4.06Å
191F98.3Very high97.9Very high90 Ų9047.5 Ų47.540%0.39523%0.231SC..  trans-52.6132.8-176.7-58.4-12000111.6D167 G208 A209D167-F191 HydrophobicContact CB-CD1 3.96Å; D167-F191 HydrophobicContact CB-CD2 4.44Å; D167-F191 HydrophobicContact CB-CE1 4.14Å; D167-F191 HydrophobicContact CB-CG 4.13Å; D167-F191 HydrophobicContact CB-CZ 4.46Å; D167-F191 WeakPolarHBondContact O-CD1 3.2Å; D167-F191 VanDerWaalsContact O-CE1 3.31Å; D167-F191 WeakPolarHBondContact O-CE1 3.43Å; D167-F191 WeakPolarHBondContact OD1-CD2 3.3Å; D167-F191 WeakPolarHBondContact OD1-CG 3.4Å; F191-G208 CarbonylContact O-C 3.42Å; F191-G208 WeakPolarHBondContact O-CA 3.2Å; F191-A209 HydrophobicContact CB-CB 4.27Å; F191-A209 PolarHBondContact O-N 2.89Å
192V98.6Very high97.8Very high0 Ų045.7 Ų45.70%023%0.228CC..EExtended strand (participates in β ladder)trans-90.4111173.9-1650000107.1N150 A165 S166 H188 Q190 T206N150-V192 PolarHBondContact ND2-O 2.9Å; A165-V192 HydrophobicContact CB-CB 3.75Å; A165-V192 HydrophobicContact CB-CG1 3.45Å; A165-V192 VanDerWaalsContact CB-CG1 3.45Å; S166-V192 PolarHBondContact O-N 3.03Å; H188-V192 HydrophobicContact CB-CG2 3.73Å; Q190-V192 PolarHBondContact O-N 3.28Å; V192-T206 HydrophobicContact CG1-CG2 4.49Å
193N98.4Very high97.8Very high14 Ų1445.9 Ų45.98%0.07523%0.227CC..EExtended strand (participates in β ladder)trans-88.8-31.4-171.7-67.9-40.6000112.3A207 I237N193-A207 PolarHBondContact N-O 2.83Å; N193-I237 VanDerWaalsContact CB-O 3.28Å; N193-I237 WeakPolarHBondContact CB-O 3.44Å; N193-I237 PolarHBondContact ND2-O 3.09Å
194C98.3Very high97.9Very high4 Ų442.9 Ų42.93%0.02721%0.213CC..EExtended strand (participates in β ladder)trans-143.1141.3-172-168.60000111.8T206 A207 L240C194-T206 WeakPolarHBondContact O-CA 3.47Å; C194-A207 PolarHBondContact N-O 3.28Å; C194-A207 VanDerWaalsContact N-O 3.16Å; C194-A207 PolarHBondContact O-N 3.44Å; C194-L240 HydrophobicContact CB-CD1 4.48Å; C194-L240 PolarHBondContact SG-N 2.98Å
195I98.8Very high97.9Very high0 Ų041.2 Ų41.20%020%0.203CC..EExtended strand (participates in β ladder)trans-140.6130.9172.6-170.2164.8000110.3S151 A163 A165 L185 L204 V205 T206S151-I195 PolarHBondContact OG-N 3.09Å; A163-I195 HydrophobicContact CB-CD1 3.41Å; A163-I195 VanDerWaalsContact CB-CD1 3.41Å; A163-I195 HydrophobicContact CB-CG1 4.18Å; A165-I195 HydrophobicContact CB-CB 3.87Å; A165-I195 HydrophobicContact CB-CG2 3.85Å; L185-I195 HydrophobicContact CD1-CD1 4.45Å; I195-L204 HydrophobicContact CD1-CD1 3.97Å; I195-L204 HydrophobicContact CD1-CD2 4.24Å; I195-L204 HydrophobicContact CD1-CG 4.4Å; I195-L204 HydrophobicContact CG1-CD1 3.5Å; I195-L204 VanDerWaalsContact CG1-CD1 3.5Å; I195-L204 HydrophobicContact CG1-CG 4.26Å; I195-V205 CarbonylContact C-O 3.58Å; I195-V205 VanDerWaalsContact CA-O 3.31Å; I195-V205 WeakPolarHBondContact CA-O 3.44Å; I195-T206 HydrophobicContact CB-CG2 4.28Å; I195-T206 HydrophobicContact CD1-CG2 3.66Å; I195-T206 HydrophobicContact CG1-CG2 3.75Å
196R98.7Very high97.9Very high32 Ų3240.8 Ų40.812%0.12120%0.201CC..EExtended strand (participates in β ladder)trans-144.3131.4-177.4-62.7-65.6171.6-119.16.6112.5D107 S151 V152 D153 V205 L240 W242D107-R196 IonicContact OD1-NH2 3.71Å; D107-R196 IonicContact OD2-CZ 3.24Å; D107-R196 IonicContact OD2-NH1 2.98Å; D107-R196 PolarHBondContact OD2-NH1 3.14Å; D107-R196 IonicContact OD2-NH2 3.59Å; D107-R196 PolarHBondContact OD2-NH2 2.92Å; S151-R196 PolarHBondContact OG-NH1 2.96Å; V152-R196 PolarHBondContact O-NH1 2.87Å; V152-R196 VanDerWaalsContact O-NH1 3.07Å; D153-R196 VanDerWaalsContact OD2-CA 3.3Å; D153-R196 WeakPolarHBondContact OD2-CA 3.49Å; R196-V205 PolarHBondContact N-O 2.97Å; R196-V205 PolarHBondContact O-N 2.88Å; R196-L240 HydrophobicContact CG-CB 4.48Å; R196-W242 PolarHBondContact O-NE1 2.83Å
197F98.8Very high98Very high9 Ų932 Ų324%0.03917%0.168CC..EExtended strand (participates in β ladder)trans-74.8147.1164.9-74.9-82.6000110.2D153 R155 R161 A163 F173 R203 L204 G218 W242D153-F197 HydrophobicContact CB-CD2 4.03Å; D153-F197 PolarHBondContact OD2-N 2.9Å; R155-F197 HydrophobicContact CB-CD1 3.83Å; R155-F197 HydrophobicContact CB-CD2 4.17Å; R155-F197 HydrophobicContact CB-CE1 3.84Å; R155-F197 HydrophobicContact CB-CE2 4.18Å; R155-F197 HydrophobicContact CB-CG 4Å; R155-F197 HydrophobicContact CB-CZ 4.02Å; R155-F197 HydrophobicContact CG-CD1 4.05Å; R155-F197 HydrophobicContact CG-CE1 4.27Å; R155-F197 HydrophobicContact CG-CG 4.49Å; R155-F197 VanDerWaalsContact N-CD2 3.35Å; R161-F197 HydrophobicContact CB-CE1 4.27Å; R161-F197 HydrophobicContact CB-CZ 3.82Å; A163-F197 HydrophobicContact CB-CE2 3.81Å; A163-F197 HydrophobicContact CB-CZ 3.95Å; F173-F197 HydrophobicContact CE2-CE1 4.19Å; F173-F197 AromaticContact CE2-CZ 3.94Å; F173-F197 HydrophobicContact CE2-CZ 3.94Å; F197-R203 CarbonylContact C-O 3.57Å; F197-R203 WeakPolarHBondContact CA-O 3.34Å; F197-L204 HydrophobicContact CD1-CB 3.95Å; F197-L204 HydrophobicContact CD1-CD1 4.03Å; F197-L204 HydrophobicContact CD2-CD1 3.95Å; F197-L204 HydrophobicContact CE1-CB 3.87Å; F197-L204 HydrophobicContact CE1-CD1 3.98Å; F197-L204 HydrophobicContact CE1-CD2 4.28Å; F197-L204 HydrophobicContact CE1-CG 4.28Å; F197-L204 HydrophobicContact CE2-CD1 3.92Å; F197-L204 HydrophobicContact CG-CD1 4.01Å; F197-L204 HydrophobicContact CZ-CD1 3.93Å; F197-L204 HydrophobicContact CZ-CD2 4.2Å; F197-L204 HydrophobicContact CZ-CG 4.46Å; F197-G218 WeakPolarHBondContact CE1-O 3.47Å; F197-W242 PolarHBondContact O-NE1 3.44Å
198S98.2Very high98Very high1 Ų129.8 Ų29.81%0.00716%0.156CC..  trans-64.4155.2167.158.20000110.2D200 G201 S202 R203S198-D200 WeakPolarHBondContact CB-OD1 3.35Å; S198-D200 PolarHBondContact O-N 3.31Å; S198-D200 PolarHBondContact OG-OD1 2.99Å; S198-G201 WeakPolarHBondContact O-CA 3.13Å; S198-G201 PolarHBondContact O-N 3.01Å; S198-S202 PolarHBondContact OG-N 3.4Å; S198-R203 PolarHBondContact N-O 2.99Å; S198-R203 PolarHBondContact OG-N 3.5Å; S198-R203 PolarHBondContact OG-O 3.23Å
199P96.3Very high98.1Very high63 Ų6330.2 Ų30.241%0.40916%0.162SC..THydrogen-bonded Turntrans-56.2-34.6-178.3-27.735.9000114.1G201 W242 S243P199-G201 VanDerWaalsContact C-N 3.3Å; P199-W242 HydrophobicContact CG-CB 4.18Å; P199-S243 WeakPolarHBondContact CG-O 3.1Å
200D95.8Very high98.1Very high79 Ų7926.4 Ų26.442%0.42214%0.135SC..THydrogen-bonded Turntrans-81-8.317672.4-15.9000113.8S198 S202S198-D200 WeakPolarHBondContact CB-OD1 3.35Å; S198-D200 PolarHBondContact O-N 3.31Å; S198-D200 PolarHBondContact OG-OD1 2.99Å; D200-S202 PolarHBondContact O-N 3Å; D200-S202 PolarHBondContact OD1-N 2.89Å; D200-S202 PolarHBondContact OD1-OG 3.17Å; D200-S202 WeakPolarHBondContact OD2-CB 3.48Å; D200-S202 PolarHBondContact OD2-OG 2.91Å
201G97.3Very high98.1Very high0 Ų021.8 Ų21.80%011%0.113CC..SBendtrans68.913.1-176.400000114.8R155 S198 P199R155-G201 PolarHBondContact NE-O 2.94Å; R155-G201 PolarHBondContact NH2-O 2.87Å; S198-G201 WeakPolarHBondContact O-CA 3.13Å; S198-G201 PolarHBondContact O-N 3.01Å; P199-G201 VanDerWaalsContact C-N 3.3Å
202S97.4Very high98.1Very high37 Ų3718.9 Ų18.926%0.25910%0.1SC..SBendtrans-78.7-21.9179.670.30000113.2S198 D200 G218S198-S202 PolarHBondContact OG-N 3.4Å; D200-S202 PolarHBondContact O-N 3Å; D200-S202 PolarHBondContact OD1-N 2.89Å; D200-S202 PolarHBondContact OD1-OG 3.17Å; D200-S202 WeakPolarHBondContact OD2-CB 3.48Å; D200-S202 PolarHBondContact OD2-OG 2.91Å; S202-G218 PolarHBondContact O-N 3.05Å
203R98.2Very high98.1Very high90 Ų9018.9 Ų18.934%0.3410%0.1SC..EExtended strand (participates in β ladder)trans-128.4154.2178.8-61.7-64.8-175.2-90.5-2.8111.1F197 S198 V215 Y216 W242F197-R203 CarbonylContact C-O 3.57Å; F197-R203 WeakPolarHBondContact CA-O 3.34Å; S198-R203 PolarHBondContact N-O 2.99Å; S198-R203 PolarHBondContact OG-N 3.5Å; S198-R203 PolarHBondContact OG-O 3.23Å; R203-V215 HydrophobicContact CB-CG1 4.43Å; R203-V215 HydrophobicContact CG-CG1 4.42Å; R203-Y216 WeakPolarHBondContact CA-O 3.26Å; R203-W242 HydrophobicContact CB-CH2 3.68Å; R203-W242 HydrophobicContact CB-CZ2 3.96Å; R203-W242 HydrophobicContact CG-CH2 4.31Å
204L98.7Very high98.1Very high0 Ų018.5 Ų18.50%010%0.098CC..EExtended strand (participates in β ladder)trans-126.9136.5167.8170.667.4000107.1A163 F173 L185 I195 F197 V215 Y216A163-L204 HydrophobicContact CB-CD1 4.03Å; A163-L204 HydrophobicContact CB-CD2 3.8Å; F173-L204 HydrophobicContact CD2-CD2 3.85Å; F173-L204 HydrophobicContact CE2-CD2 3.93Å; L185-L204 HydrophobicContact CD1-CD2 4.17Å; I195-L204 HydrophobicContact CD1-CD1 3.97Å; I195-L204 HydrophobicContact CD1-CD2 4.24Å; I195-L204 HydrophobicContact CD1-CG 4.4Å; I195-L204 HydrophobicContact CG1-CD1 3.5Å; I195-L204 VanDerWaalsContact CG1-CD1 3.5Å; I195-L204 HydrophobicContact CG1-CG 4.26Å; F197-L204 HydrophobicContact CD1-CB 3.95Å; F197-L204 HydrophobicContact CD1-CD1 4.03Å; F197-L204 HydrophobicContact CD2-CD1 3.95Å; F197-L204 HydrophobicContact CE1-CB 3.87Å; F197-L204 HydrophobicContact CE1-CD1 3.98Å; F197-L204 HydrophobicContact CE1-CD2 4.28Å; F197-L204 HydrophobicContact CE1-CG 4.28Å; F197-L204 HydrophobicContact CE2-CD1 3.92Å; F197-L204 HydrophobicContact CG-CD1 4.01Å; F197-L204 HydrophobicContact CZ-CD1 3.93Å; F197-L204 HydrophobicContact CZ-CD2 4.2Å; F197-L204 HydrophobicContact CZ-CG 4.46Å; L204-V215 CarbonylContact O-C 3.32Å; L204-Y216 HydrophobicContact CG-CD2 4.43Å; L204-Y216 PolarHBondContact N-O 2.91Å; L204-Y216 PolarHBondContact O-N 2.7Å
205V98.7Very high98.1Very high0 Ų018.4 Ų18.40%010%0.097CC..EExtended strand (participates in β ladder)trans-126.2138177.9174.30000110.3I195 R196 I213 F214 V215 L240 W242 L249I195-V205 CarbonylContact C-O 3.58Å; I195-V205 VanDerWaalsContact CA-O 3.31Å; I195-V205 WeakPolarHBondContact CA-O 3.44Å; R196-V205 PolarHBondContact N-O 2.97Å; R196-V205 PolarHBondContact O-N 2.88Å; V205-I213 HydrophobicContact CG1-CG2 3.31Å; V205-F214 VanDerWaalsContact CA-O 3.26Å; V205-F214 WeakPolarHBondContact CA-O 3.47Å; V205-V215 HydrophobicContact CG2-CB 4.31Å; V205-V215 HydrophobicContact CG2-CG1 4.09Å; V205-V215 HydrophobicContact CG2-CG2 4.05Å; V205-L240 HydrophobicContact CB-CD1 4.33Å; V205-L240 HydrophobicContact CG1-CD1 3.51Å; V205-W242 HydrophobicContact CB-CZ2 3.95Å; V205-W242 HydrophobicContact CG2-CH2 3.69Å; V205-W242 HydrophobicContact CG2-CZ2 3.27Å; V205-L249 HydrophobicContact CB-CD2 4.44Å; V205-L249 HydrophobicContact CG1-CD2 4.14Å; V205-L249 HydrophobicContact CG2-CD2 4.08Å
206T98.8Very high98.1Very high1 Ų118.5 Ų18.51%0.00610%0.098CC..EExtended strand (participates in β ladder)trans-116.2148.7171.362.90000110.7L185 H188 V192 C194 I195 I213 F214 Y216L185-T206 HydrophobicContact CD1-CG2 4.36Å; H188-T206 PolarHBondContact CD2-OG1 3.04Å; H188-T206 WeakPolarHBondContact NE2-CB 3.43Å; H188-T206 PolarHBondContact NE2-OG1 2.94Å; V192-T206 HydrophobicContact CG1-CG2 4.49Å; C194-T206 WeakPolarHBondContact O-CA 3.47Å; I195-T206 HydrophobicContact CB-CG2 4.28Å; I195-T206 HydrophobicContact CD1-CG2 3.66Å; I195-T206 HydrophobicContact CG1-CG2 3.75Å; T206-I213 WeakPolarHBondContact O-CA 3.26Å; T206-F214 PolarHBondContact N-O 3.15Å; T206-F214 PolarHBondContact O-N 3.15Å; T206-Y216 HydrophobicContact CG2-CD2 4.46Å; T206-Y216 HydrophobicContact CG2-CE2 3.78Å; T206-Y216 WeakPolarHBondContact OG1-CE2 3.43Å
207A98.5Very high98.1Very high0 Ų019 Ų190%010%0.103CC..EExtended strand (participates in β ladder)trans-141.3147.417000000112.2N193 C194 Q212 I213 I237 L240N193-A207 PolarHBondContact N-O 2.83Å; C194-A207 PolarHBondContact N-O 3.28Å; C194-A207 VanDerWaalsContact N-O 3.16Å; C194-A207 PolarHBondContact O-N 3.44Å; A207-Q212 WeakPolarHBondContact CA-O 3.43Å; A207-I213 HydrophobicContact CB-CG1 4.15Å; A207-I237 HydrophobicContact CB-CB 3.86Å; A207-I237 HydrophobicContact CB-CD1 4.29Å; A207-I237 HydrophobicContact CB-CG2 3.53Å; A207-L240 HydrophobicContact CB-CD1 3.55Å; A207-L240 HydrophobicContact CB-CD2 4.08Å; A207-L240 HydrophobicContact CB-CG 3.85Å
208G97.8Very high98Very high0 Ų018.5 Ų18.50%010%0.101CC..EExtended strand (participates in β ladder)trans-137.9176.5-169.600000115.6H188 F191 D210 G211 Q212 I237H188-G208 PolarHBondContact CE1-N 2.8Å; F191-G208 CarbonylContact O-C 3.42Å; F191-G208 WeakPolarHBondContact O-CA 3.2Å; G208-D210 PolarHBondContact O-N 2.77Å; G208-G211 PolarHBondContact O-N 3.38Å; G208-Q212 PolarHBondContact N-O 3.31Å; G208-I237 PolarHBondContact O-N 3.02Å
209A98.3Very high98Very high24 Ų2420.6 Ų20.620%0.19811%0.113CC..THydrogen-bonded Turntrans-67.3-17.5176.400000113.2Q190 F191 G211 G236Q190-A209 HydrophobicContact CB-CB 3.87Å; Q190-A209 PolarHBondContact OE1-O 2.88Å; F191-A209 HydrophobicContact CB-CB 4.27Å; F191-A209 PolarHBondContact O-N 2.89Å; A209-G211 PolarHBondContact O-N 2.96Å; A209-G236 WeakPolarHBondContact O-CA 3.41Å
210D97.8Very high98.1Very high13 Ų1319.9 Ų19.97%0.0711%0.108CC..THydrogen-bonded Turntrans-71.1-8.6172.455.510.9000113.5H188 S189 Q190 G208 Q212 K231H188-D210 VanDerWaalsContact CA-OD2 3.27Å; H188-D210 WeakPolarHBondContact CA-OD2 3.47Å; H188-D210 WeakPolarHBondContact CB-OD2 3.33Å; H188-D210 IonicContact CE1-OD1 3.63Å; H188-D210 IonicContact CG-OD2 3.01Å; H188-D210 IonicContact ND1-OD1 2.8Å; H188-D210 PolarHBondContact ND1-OD1 3.12Å; H188-D210 IonicContact ND1-OD2 3.58Å; H188-D210 PolarHBondContact ND1-OD2 2.88Å; S189-D210 PolarHBondContact N-OD2 2.71Å; S189-D210 WeakPolarHBondContact OG-CB 3.3Å; Q190-D210 HydrophobicContact CB-CB 4.09Å; Q190-D210 HydrophobicContact CG-CB 4.06Å; G208-D210 PolarHBondContact O-N 2.77Å; D210-Q212 VanDerWaalsContact C-N 3.31Å; D210-Q212 WeakPolarHBondContact OD1-CB 3.16Å; D210-Q212 PolarHBondContact OD1-N 2.88Å; D210-Q212 VanDerWaalsContact OD1-N 3.09Å; D210-K231 VanDerWaalsContact O-CE 3.31Å; D210-K231 WeakPolarHBondContact O-CE 3.3Å
211G98.1Very high98.1Very high0 Ų016.2 Ų16.20%09%0.089CC..SBendtrans79.116-179.500000113.2G208 A209 A232 H233 G235G208-G211 PolarHBondContact O-N 3.38Å; A209-G211 PolarHBondContact O-N 2.96Å; G211-A232 WeakPolarHBondContact O-CA 3.35Å; G211-A232 WeakPolarHBondContact O-CB 3.22Å; G211-A232 PolarHBondContact O-N 3.35Å; G211-H233 PolarHBondContact O-N 3.02Å; G211-G235 WeakPolarHBondContact CA-O 3.45Å
212Q98.3Very high98.2Very high29 Ų2922.5 Ų22.514%0.13612%0.118CC..  trans-99.5154179.2-69.1-77.463.600112.3H188 A207 G208 D210 F214 E230 K231H188-Q212 PolarHBondContact CE1-O 2.86Å; A207-Q212 WeakPolarHBondContact CA-O 3.43Å; G208-Q212 PolarHBondContact N-O 3.31Å; D210-Q212 VanDerWaalsContact C-N 3.31Å; D210-Q212 WeakPolarHBondContact OD1-CB 3.16Å; D210-Q212 PolarHBondContact OD1-N 2.88Å; D210-Q212 VanDerWaalsContact OD1-N 3.09Å; Q212-F214 HydrophobicContact CB-CD2 4.47Å; Q212-F214 HydrophobicContact CB-CE2 3.77Å; Q212-F214 HydrophobicContact CB-CZ 3.97Å; Q212-F214 HydrophobicContact CG-CE2 4.45Å; Q212-F214 HydrophobicContact CG-CZ 4.24Å; Q212-E230 PolarHBondContact NE2-O 2.98Å; Q212-E230 VanDerWaalsContact NE2-O 3.1Å; Q212-E230 PolarHBondContact OE1-O 3.21Å; Q212-K231 VanDerWaalsContact OE1-CA 3.25Å
213I98.7Very high98.2Very high0 Ų026.9 Ų26.90%013%0.129CC..EExtended strand (participates in β ladder)trans-128.3122.4169.9-56.3175.6000108.3V205 T206 A207 S226 L227 A232 I237 L240 W261V205-I213 HydrophobicContact CG1-CG2 3.31Å; T206-I213 WeakPolarHBondContact O-CA 3.26Å; A207-I213 HydrophobicContact CB-CG1 4.15Å; I213-S226 VanDerWaalsContact O-CA 3.24Å; I213-S226 WeakPolarHBondContact O-CA 3.42Å; I213-S226 VanDerWaalsContact O-CB 3.28Å; I213-S226 WeakPolarHBondContact O-CB 3.5Å; I213-L227 HydrophobicContact CB-CB 4.11Å; I213-L227 HydrophobicContact CB-CG 4.42Å; I213-L227 HydrophobicContact CG2-CB 4.28Å; I213-L227 HydrophobicContact CG2-CD1 3.88Å; I213-L227 HydrophobicContact CG2-CG 4.03Å; I213-L227 PolarHBondContact O-N 2.79Å; I213-A232 HydrophobicContact CB-CB 4.36Å; I213-A232 HydrophobicContact CD1-CB 3.85Å; I213-A232 HydrophobicContact CG1-CB 3.76Å; I213-I237 HydrophobicContact CD1-CD1 3.95Å; I213-I237 HydrophobicContact CG1-CD1 3.46Å; I213-I237 VanDerWaalsContact CG1-CD1 3.46Å; I213-L240 HydrophobicContact CD1-CD2 4.03Å; I213-L240 HydrophobicContact CG1-CD2 4.45Å; I213-W261 HydrophobicContact CD1-CZ2 4.1Å
214F98.4Very high98.1Very high7 Ų726.5 Ų26.53%0.03114%0.137CC..EExtended strand (participates in β ladder)trans-111.4141.7176.4-62.4-71.4000111.2D187 H188 V205 T206 Q212 Y216D187-F214 VanDerWaalsContact C-CE2 3.49Å; D187-F214 HydrophobicContact CB-CD1 4.02Å; D187-F214 HydrophobicContact CB-CD2 3.52Å; D187-F214 HydrophobicContact CB-CE1 4.03Å; D187-F214 HydrophobicContact CB-CE2 3.52Å; D187-F214 HydrophobicContact CB-CG 3.78Å; D187-F214 HydrophobicContact CB-CZ 3.78Å; D187-F214 VanDerWaalsContact O-CE2 3.27Å; D187-F214 WeakPolarHBondContact O-CE2 3.29Å; D187-F214 WeakPolarHBondContact O-CZ 3.4Å; H188-F214 AromaticContact CD2-CD2 3.78Å; H188-F214 AromaticContact CE1-CD2 3.53Å; H188-F214 AromaticContact CE1-CE2 3.7Å; H188-F214 AromaticContact CG-CE2 3.9Å; H188-F214 AromaticContact ND1-CD2 3.91Å; H188-F214 AromaticContact ND1-CE2 3.64Å; H188-F214 AromaticContact NE2-CD2 3.47Å; H188-F214 WeakPolarHBondContact NE2-CD2 3.29Å; V205-F214 VanDerWaalsContact CA-O 3.26Å; V205-F214 WeakPolarHBondContact CA-O 3.47Å; T206-F214 PolarHBondContact N-O 3.15Å; T206-F214 PolarHBondContact O-N 3.15Å; Q212-F214 HydrophobicContact CB-CD2 4.47Å; Q212-F214 HydrophobicContact CB-CE2 3.77Å; Q212-F214 HydrophobicContact CB-CZ 3.97Å; Q212-F214 HydrophobicContact CG-CE2 4.45Å; Q212-F214 HydrophobicContact CG-CZ 4.24Å; F214-Y216 HydrophobicContact CB-CE2 3.6Å; F214-Y216 WeakPolarHBondContact CB-OH 3.38Å
215V98.5Very high97.9Very high1 Ų128.5 Ų28.51%0.00615%0.15CC..EExtended strand (participates in β ladder)trans-113.6132.3179.9-170.10000108.9R203 L204 V205 V224 S225 L227 V263R203-V215 HydrophobicContact CB-CG1 4.43Å; R203-V215 HydrophobicContact CG-CG1 4.42Å; L204-V215 CarbonylContact O-C 3.32Å; V205-V215 HydrophobicContact CG2-CB 4.31Å; V205-V215 HydrophobicContact CG2-CG1 4.09Å; V205-V215 HydrophobicContact CG2-CG2 4.05Å; V215-V224 PolarHBondContact O-N 3.07Å; V215-S225 PolarHBondContact N-O 2.59Å; V215-S225 PolarHBondContact O-N 3.27Å; V215-S225 VanDerWaalsContact O-N 3.17Å; V215-L227 HydrophobicContact CG2-CD2 3.9Å; V215-L227 HydrophobicContact CG2-CG 3.94Å; V215-V263 HydrophobicContact CG1-CG1 4.39Å
216Y98.6Very high97.8Very high2 Ų229.9 Ų29.91%0.00816%0.16CC..EExtended strand (participates in β ladder)trans-125.7159.3-178.7-52.1-96.8000110.7L185 D187 R203 L204 T206 F214 G218 E222 R223L185-Y216 HydrophobicContact CB-CE1 4.4Å; L185-Y216 HydrophobicContact CD1-CE1 4.43Å; L185-Y216 HydrophobicContact CD1-CE2 4.39Å; L185-Y216 HydrophobicContact CD2-CD1 3.98Å; L185-Y216 HydrophobicContact CD2-CE1 3.84Å; L185-Y216 HydrophobicContact CG-CE1 4.45Å; D187-Y216 WeakPolarHBondContact CB-OH 3.27Å; D187-Y216 VanDerWaalsContact OD2-CE1 3.24Å; D187-Y216 WeakPolarHBondContact OD2-CE1 3.43Å; D187-Y216 PolarHBondContact OD2-OH 3.34Å; R203-Y216 WeakPolarHBondContact CA-O 3.26Å; L204-Y216 HydrophobicContact CG-CD2 4.43Å; L204-Y216 PolarHBondContact N-O 2.91Å; L204-Y216 PolarHBondContact O-N 2.7Å; T206-Y216 HydrophobicContact CG2-CD2 4.46Å; T206-Y216 HydrophobicContact CG2-CE2 3.78Å; T206-Y216 WeakPolarHBondContact OG1-CE2 3.43Å; F214-Y216 HydrophobicContact CB-CE2 3.6Å; F214-Y216 WeakPolarHBondContact CB-OH 3.38Å; Y216-G218 PolarHBondContact O-N 2.87Å; Y216-E222 CarbonylContact C-O 3.45Å; Y216-E222 WeakPolarHBondContact CA-O 3.45Å; Y216-E222 WeakPolarHBondContact CB-O 3.47Å; Y216-R223 HydrophobicContact CD1-CB 3.86Å; Y216-R223 HydrophobicContact CE1-CB 3.84Å; Y216-R223 HydrophobicContact CE1-CG 4.38Å
217D98.3Very high97.8Very high42 Ų4229.8 Ų29.823%0.22516%0.16CC..EExtended strand (participates in β ladder)trans-68.3127.5166-178-85.6000109.6T219 T220 G221 E222 V224D217-T219 PolarHBondContact O-N 3.46Å; D217-T219 VanDerWaalsContact OD1-CA 3.31Å; D217-T219 WeakPolarHBondContact OD1-CA 3.49Å; D217-T219 VanDerWaalsContact OD1-CB 3.31Å; D217-T219 WeakPolarHBondContact OD1-CB 3.43Å; D217-T219 PolarHBondContact OD1-N 2.96Å; D217-T220 WeakPolarHBondContact CB-OG1 3.24Å; D217-T220 PolarHBondContact OD1-N 3.05Å; D217-T220 PolarHBondContact OD1-OG1 2.77Å; D217-G221 VanDerWaalsContact O-CA 3.27Å; D217-G221 WeakPolarHBondContact O-CA 3.22Å; D217-G221 PolarHBondContact O-N 2.97Å; D217-E222 PolarHBondContact N-O 3.32Å; D217-V224 HydrophobicContact CB-CG2 4.22Å
218G97.9Very high97.5Very high0 Ų031.3 Ų31.30%018%0.175CC..THydrogen-bonded Turntrans-69-16.9-175.700000114.2R155 F197 S202 Y216R155-G218 WeakPolarHBondContact CD-O 3.41Å; F197-G218 WeakPolarHBondContact CE1-O 3.47Å; S202-G218 PolarHBondContact O-N 3.05Å; Y216-G218 PolarHBondContact O-N 2.87Å
219T97.5Very high97Very high44 Ų4433.5 Ų33.527%0.2720%0.198SC..THydrogen-bonded Turntrans-97.7-45.4-177.9-52.20000112.1P159 R161 D217P159-T219 HydrophobicContact CG-CG2 4.12Å; R161-T219 PolarHBondContact NE-O 3.25Å; D217-T219 PolarHBondContact O-N 3.46Å; D217-T219 VanDerWaalsContact OD1-CA 3.31Å; D217-T219 WeakPolarHBondContact OD1-CA 3.49Å; D217-T219 VanDerWaalsContact OD1-CB 3.31Å; D217-T219 WeakPolarHBondContact OD1-CB 3.43Å; D217-T219 PolarHBondContact OD1-N 2.96Å
220T97.8Very high96.3Very high49 Ų4941.2 Ų41.230%0.30123%0.23SC..THydrogen-bonded Turntrans-89.1-32.3-176.770.30000112F183 D217 E222F183-T220 WeakPolarHBondContact CE1-O 3.46Å; F183-T220 WeakPolarHBondContact CZ-O 3.14Å; D217-T220 WeakPolarHBondContact CB-OG1 3.24Å; D217-T220 PolarHBondContact OD1-N 3.05Å; D217-T220 PolarHBondContact OD1-OG1 2.77Å; T220-E222 VanDerWaalsContact C-N 3.32Å; T220-E222 WeakPolarHBondContact OG1-CB 3.41Å; T220-E222 WeakPolarHBondContact OG1-CG 3.41Å; T220-E222 PolarHBondContact OG1-N 3.44Å; T220-E222 PolarHBondContact OG1-OE2 3.04Å; T220-E222 VanDerWaalsContact OG1-OE2 3.1Å
221G97.3Very high96.1Very high2 Ų245.8 Ų45.82%0.02125%0.249CC..  trans79.911.8-171.600000113.4L185 D217L185-G221 WeakPolarHBondContact CD2-O 3.19Å; D217-G221 VanDerWaalsContact O-CA 3.27Å; D217-G221 WeakPolarHBondContact O-CA 3.22Å; D217-G221 PolarHBondContact O-N 2.97Å
222E97.8Very high96.1Very high131 Ų13145.8 Ų45.861%0.61225%0.249SC*.  trans-77.3140.8178.1-68.4169.7153.700111.1Y216 D217 T220 V224Y216-E222 CarbonylContact C-O 3.45Å; Y216-E222 WeakPolarHBondContact CA-O 3.45Å; Y216-E222 WeakPolarHBondContact CB-O 3.47Å; D217-E222 PolarHBondContact N-O 3.32Å; T220-E222 VanDerWaalsContact C-N 3.32Å; T220-E222 WeakPolarHBondContact OG1-CB 3.41Å; T220-E222 WeakPolarHBondContact OG1-CG 3.41Å; T220-E222 PolarHBondContact OG1-N 3.44Å; T220-E222 PolarHBondContact OG1-OE2 3.04Å; T220-E222 VanDerWaalsContact OG1-OE2 3.1Å; E222-V224 PolarHBondContact O-N 3.18Å
223R97.4Very high96.1Very high129 Ų12944.6 Ų44.649%0.48724%0.243SC..EExtended strand (participates in β ladder)trans-68.5128177.9177.7171.5165.5-165.9-3.6110.5D187 Y216D187-R223 WeakPolarHBondContact OD1-CD 3.26Å; D187-R223 IonicContact OD1-CZ 3.54Å; D187-R223 IonicContact OD1-NE 3.08Å; D187-R223 IonicContact OD1-NH1 3.29Å; D187-R223 PolarHBondContact OD1-NH1 2.7Å; Y216-R223 HydrophobicContact CD1-CB 3.86Å; Y216-R223 HydrophobicContact CE1-CB 3.84Å; Y216-R223 HydrophobicContact CE1-CG 4.38Å
224V96.6Very high96Very high83 Ų8353.4 Ų53.450%0.50328%0.282SS..EExtended strand (participates in β ladder)trans-101.7-47.4179177.70000110.8V215 D217 E222V215-V224 PolarHBondContact O-N 3.07Å; D217-V224 HydrophobicContact CB-CG2 4.22Å; E222-V224 PolarHBondContact O-N 3.18Å
225S95.8Very high96Very high41 Ų4154 Ų5429%0.28729%0.29SS..EExtended strand (participates in β ladder)trans-162.4-176-175.763.60000112.2V215V215-S225 PolarHBondContact N-O 2.59Å; V215-S225 PolarHBondContact O-N 3.27Å; V215-S225 VanDerWaalsContact O-N 3.17Å
226S96.6Very high96Very high29 Ų2954.4 Ų54.420%0.20329%0.294CS..EExtended strand (participates in β ladder)trans-130155.916557.10000109.7I213 G229I213-S226 VanDerWaalsContact O-CA 3.24Å; I213-S226 WeakPolarHBondContact O-CA 3.42Å; I213-S226 VanDerWaalsContact O-CB 3.28Å; I213-S226 WeakPolarHBondContact O-CB 3.5Å; S226-G229 PolarHBondContact OG-O 2.82Å
227L97.5Very high96Very high0 Ų054.3 Ų54.30%029%0.294CS..EExtended strand (participates in β ladder)trans-97.7134174.6-52.5-176.1000110I213 V215 A232 L249 W261 V263I213-L227 HydrophobicContact CB-CB 4.11Å; I213-L227 HydrophobicContact CB-CG 4.42Å; I213-L227 HydrophobicContact CG2-CB 4.28Å; I213-L227 HydrophobicContact CG2-CD1 3.88Å; I213-L227 HydrophobicContact CG2-CG 4.03Å; I213-L227 PolarHBondContact O-N 2.79Å; V215-L227 HydrophobicContact CG2-CD2 3.9Å; V215-L227 HydrophobicContact CG2-CG 3.94Å; L227-A232 WeakPolarHBondContact O-CB 3.1Å; L227-L249 HydrophobicContact CD1-CD1 4.26Å; L227-L249 HydrophobicContact CD1-CD2 3.99Å; L227-L249 HydrophobicContact CD1-CG 4.25Å; L227-W261 HydrophobicContact CB-CD2 4.12Å; L227-W261 HydrophobicContact CB-CE3 3.67Å; L227-W261 HydrophobicContact CB-CZ3 3.92Å; L227-W261 HydrophobicContact CD1-CB 3.92Å; L227-W261 HydrophobicContact CD1-CD2 4.15Å; L227-W261 HydrophobicContact CD1-CE3 4.36Å; L227-W261 HydrophobicContact CD1-CG 3.96Å; L227-V263 HydrophobicContact CD1-CG2 4.48Å
228G91.8Very high96Very high31 Ų3153.9 Ų53.932%0.3229%0.29SS..SBendtrans7915177.100000115.6E230 K231 G266G228-E230 PolarHBondContact O-N 3.28Å; G228-K231 CarbonylContact O-C 3.5Å; G228-K231 PolarHBondContact O-N 2.94Å; G228-G266 PolarHBondContact N-O 3.49Å; G228-G266 VanDerWaalsContact N-O 3.13Å
229G87.8Confident96Very high47 Ų4754.3 Ų54.349%0.48529%0.293SS..THydrogen-bonded Turntrans69.8-117175.100000113S226S226-G229 PolarHBondContact OG-O 2.82Å
230E84.6Confident96.1Very high186 Ų18652.5 Ų52.587%0.86928%0.282SS*.THydrogen-bonded Turntrans-78.3-25.6-179.7-68.2-171.1171.100113.8Q212 G228Q212-E230 PolarHBondContact NE2-O 2.98Å; Q212-E230 VanDerWaalsContact NE2-O 3.1Å; Q212-E230 PolarHBondContact OE1-O 3.21Å; G228-E230 PolarHBondContact O-N 3.28Å
231K92.4Very high96.1Very high109 Ų10951 Ų5147%0.47427%0.273SS..  trans-153.6116.4177.3-140.6-174.1-175.2179.90112.1D210 Q212 G228 H233 K234D210-K231 VanDerWaalsContact O-CE 3.31Å; D210-K231 WeakPolarHBondContact O-CE 3.3Å; Q212-K231 VanDerWaalsContact OE1-CA 3.25Å; G228-K231 CarbonylContact O-C 3.5Å; G228-K231 PolarHBondContact O-N 2.94Å; K231-H233 WeakPolarHBondContact CD-O 3.46Å; K231-H233 WeakPolarHBondContact CE-O 3.48Å; K231-H233 WeakPolarHBondContact CG-O 3.42Å; K231-K234 PolarHBondContact NZ-O 3.36Å
232A97.8Very high96.2Very high0 Ų051.7 Ų51.70%028%0.275CS..SBendtrans-70.9-41.6175.200000112.1G211 I213 L227 I237 K259 W261G211-A232 WeakPolarHBondContact O-CA 3.35Å; G211-A232 WeakPolarHBondContact O-CB 3.22Å; G211-A232 PolarHBondContact O-N 3.35Å; I213-A232 HydrophobicContact CB-CB 4.36Å; I213-A232 HydrophobicContact CD1-CB 3.85Å; I213-A232 HydrophobicContact CG1-CB 3.76Å; L227-A232 WeakPolarHBondContact O-CB 3.1Å; A232-I237 HydrophobicContact CB-CD1 4.1Å; A232-K259 PolarHBondContact O-NZ 3.44Å; A232-W261 HydrophobicContact CB-CH2 3.71Å; A232-W261 HydrophobicContact CB-CZ2 3.73Å
233H98.4Very high96.2Very high3 Ų345.5 Ų45.51%0.01425%0.246CC..  trans-134.9153.8-178.3-82.7-89.2000112.3G211 K231 G235 I237 S251 S253 D255 T257G211-H233 PolarHBondContact O-N 3.02Å; K231-H233 WeakPolarHBondContact CD-O 3.46Å; K231-H233 WeakPolarHBondContact CE-O 3.48Å; K231-H233 WeakPolarHBondContact CG-O 3.42Å; H233-G235 VanDerWaalsContact C-N 3.28Å; H233-G235 WeakPolarHBondContact CB-O 3.5Å; H233-G235 PolarHBondContact O-N 3.17Å; H233-I237 HydrophobicContact CB-CD1 4.1Å; H233-I237 HydrophobicContact CB-CG1 3.83Å; H233-S251 PolarHBondContact NE2-OG 2.85Å; H233-S253 WeakPolarHBondContact ND1-CB 3.39Å; H233-D255 WeakPolarHBondContact CA-OD2 3.5Å; H233-D255 WeakPolarHBondContact CB-OD2 3.39Å; H233-D255 IonicContact CG-OD2 3.66Å; H233-D255 IonicContact ND1-OD1 3.01Å; H233-D255 PolarHBondContact ND1-OD1 2.81Å; H233-D255 IonicContact ND1-OD2 3.56Å; H233-D255 PolarHBondContact ND1-OD2 2.98Å; H233-T257 PolarHBondContact CE1-OG1 2.74Å; H233-T257 PolarHBondContact ND1-OG1 3.35Å; H233-T257 VanDerWaalsContact ND1-OG1 3.14Å
234K97.4Very high96.1Very high185 Ų18543 Ų4380%0.80425%0.247SC*.SBendtrans-75.5-18.7179.4-69.5-178.2-177.4175.30112.8K231 D255K231-K234 PolarHBondContact NZ-O 3.36Å; K234-D255 HydrophobicContact CB-CB 4.08Å; K234-D255 PolarHBondContact N-OD2 3.05Å
235G97.5Very high96.1Very high19 Ų1944.4 Ų44.420%0.19625%0.251CS..SBendtrans-129.1179.5176.800000112.3G211 H233 S253G211-G235 WeakPolarHBondContact CA-O 3.45Å; H233-G235 VanDerWaalsContact C-N 3.28Å; H233-G235 WeakPolarHBondContact CB-O 3.5Å; H233-G235 PolarHBondContact O-N 3.17Å; G235-S253 PolarHBondContact O-OG 3.49Å
236G98.3Very high96.1Very high10 Ų1043.1 Ų43.110%0.10325%0.245CC..  trans-60.1140.5-178.900000112.8A209 Y238 S253 G254A209-G236 WeakPolarHBondContact O-CA 3.41Å; G236-Y238 WeakPolarHBondContact O-CE2 3.27Å; G236-S253 VanDerWaalsContact O-CA 3.32Å; G236-S253 WeakPolarHBondContact O-CA 3.26Å; G236-S253 PolarHBondContact O-OG 3.16Å; G236-G254 PolarHBondContact O-N 3.43Å
237I98.8Very high96.1Very high0 Ų044.1 Ų44.10%025%0.252CS..EExtended strand (participates in β ladder)trans-97.9128.2178-58.3167.8000107.7N193 A207 G208 I213 A232 H233 L240N193-I237 VanDerWaalsContact CB-O 3.28Å; N193-I237 WeakPolarHBondContact CB-O 3.44Å; N193-I237 PolarHBondContact ND2-O 3.09Å; A207-I237 HydrophobicContact CB-CB 3.86Å; A207-I237 HydrophobicContact CB-CD1 4.29Å; A207-I237 HydrophobicContact CB-CG2 3.53Å; G208-I237 PolarHBondContact O-N 3.02Å; I213-I237 HydrophobicContact CD1-CD1 3.95Å; I213-I237 HydrophobicContact CG1-CD1 3.46Å; I213-I237 VanDerWaalsContact CG1-CD1 3.46Å; A232-I237 HydrophobicContact CB-CD1 4.1Å; H233-I237 HydrophobicContact CB-CD1 4.1Å; H233-I237 HydrophobicContact CB-CG1 3.83Å; I237-L240 HydrophobicContact CG2-CD2 4.49Å
238Y98.6Very high96.2Very high34 Ų3446.3 Ų46.313%0.13326%0.262CS..EExtended strand (participates in β ladder)trans-106.4-27.5-172.1-69-72.5000113.3G18 A20 G236 A252 Q282 L283G18-Y238 VanDerWaalsContact C-CE1 3.47Å; G18-Y238 WeakPolarHBondContact CA-OH 3.48Å; G18-Y238 VanDerWaalsContact O-CE1 3.24Å; G18-Y238 WeakPolarHBondContact O-CE1 3.48Å; A20-Y238 HydrophobicContact CB-CD1 4.29Å; A20-Y238 WeakPolarHBondContact CB-O 3.41Å; G236-Y238 WeakPolarHBondContact O-CE2 3.27Å; Y238-A252 PolarHBondContact N-O 3.14Å; Y238-Q282 WeakPolarHBondContact CD2-O 3.44Å; Y238-L283 HydrophobicContact CD1-CD2 4.25Å; Y238-L283 HydrophobicContact CD2-CD2 3.38Å; Y238-L283 HydrophobicContact CE1-CD2 4.42Å; Y238-L283 HydrophobicContact CE2-CD2 3.55Å; Y238-L283 HydrophobicContact CG-CD2 3.75Å
239A98.4Very high96.5Very high9 Ų944.8 Ų44.87%0.07425%0.247CC..EExtended strand (participates in β ladder)trans-149.2152.4-178.900000112.1S251 A252 C285A239-S251 WeakPolarHBondContact O-CA 3.44Å; A239-A252 HydrophobicContact CB-CB 4.39Å; A239-A252 PolarHBondContact O-N 2.84Å; A239-C285 VanDerWaalsContact C-SG 3.55Å
240L98.6Very high97Very high6 Ų642.6 Ų42.63%0.03122%0.224CC..EExtended strand (participates in β ladder)trans-131146.3173.4-64163.4000109.2C194 R196 V205 A207 I213 I237 L249 I250C194-L240 HydrophobicContact CB-CD1 4.48Å; C194-L240 PolarHBondContact SG-N 2.98Å; R196-L240 HydrophobicContact CG-CB 4.48Å; V205-L240 HydrophobicContact CB-CD1 4.33Å; V205-L240 HydrophobicContact CG1-CD1 3.51Å; A207-L240 HydrophobicContact CB-CD1 3.55Å; A207-L240 HydrophobicContact CB-CD2 4.08Å; A207-L240 HydrophobicContact CB-CG 3.85Å; I213-L240 HydrophobicContact CD1-CD2 4.03Å; I213-L240 HydrophobicContact CG1-CD2 4.45Å; I237-L240 HydrophobicContact CG2-CD2 4.49Å; L240-L249 HydrophobicContact CD2-CD1 3.81Å; L240-I250 CarbonylContact C-O 3.16Å; L240-I250 VanDerWaalsContact CA-O 3.31Å; L240-I250 WeakPolarHBondContact CA-O 3.29Å
241S98.6Very high97.7Very high16 Ų1633.7 Ų33.711%0.11218%0.182CC..EExtended strand (participates in β ladder)trans-145.4128.6170.8-1580000111.5L249 I250 L286 W287S241-L249 CarbonylContact O-C 3.51Å; S241-L249 VanDerWaalsContact O-CA 3.23Å; S241-L249 WeakPolarHBondContact O-CA 3.45Å; S241-L249 WeakPolarHBondContact O-CB 3.3Å; S241-I250 PolarHBondContact N-O 2.94Å; S241-I250 PolarHBondContact O-N 2.84Å; S241-L286 WeakPolarHBondContact OG-CA 3.23Å; S241-W287 PolarHBondContact OG-N 2.97Å
242W98.6Very high98Very high17 Ų1728.5 Ų28.56%0.06416%0.16CC..EExtended strand (participates in β ladder)trans-78.4146.3-178.3-72.698000111.9R196 F197 P199 R203 V205 G246 L249 V263 W287R196-W242 PolarHBondContact O-NE1 2.83Å; F197-W242 PolarHBondContact O-NE1 3.44Å; P199-W242 HydrophobicContact CG-CB 4.18Å; R203-W242 HydrophobicContact CB-CH2 3.68Å; R203-W242 HydrophobicContact CB-CZ2 3.96Å; R203-W242 HydrophobicContact CG-CH2 4.31Å; V205-W242 HydrophobicContact CB-CZ2 3.95Å; V205-W242 HydrophobicContact CG2-CH2 3.69Å; V205-W242 HydrophobicContact CG2-CZ2 3.27Å; W242-G246 VanDerWaalsContact CZ3-O 3.22Å; W242-G246 WeakPolarHBondContact CZ3-O 3.48Å; W242-L249 HydrophobicContact CD2-CB 4.33Å; W242-L249 HydrophobicContact CD2-CD2 4.42Å; W242-L249 HydrophobicContact CE3-CB 4.22Å; W242-L249 HydrophobicContact CE3-CD2 4.35Å; W242-L249 HydrophobicContact CH2-CD2 4.25Å; W242-L249 HydrophobicContact CZ2-CD2 4.33Å; W242-L249 HydrophobicContact CZ3-CD2 4.27Å; W242-V263 HydrophobicContact CH2-CG1 4.22Å; W242-V263 HydrophobicContact CH2-CG2 4.23Å; W242-V263 HydrophobicContact CZ3-CB 4.36Å; W242-V263 HydrophobicContact CZ3-CG1 4.26Å; W242-V263 HydrophobicContact CZ3-CG2 3.71Å; W242-W287 WeakPolarHBondContact O-CB 3.41Å
243S97.9Very high98Very high2 Ų228.5 Ų28.51%0.01416%0.16CC..  trans-62.1152.6161.861.70000110.4P199 D245 G246 S247 Q248P199-S243 WeakPolarHBondContact CG-O 3.1Å; S243-D245 VanDerWaalsContact CB-OD1 3.29Å; S243-D245 WeakPolarHBondContact CB-OD1 3.39Å; S243-D245 PolarHBondContact O-N 2.85Å; S243-D245 VanDerWaalsContact O-N 3.15Å; S243-D245 PolarHBondContact OG-OD1 3.04Å; S243-G246 PolarHBondContact O-N 3.18Å; S243-G246 PolarHBondContact OG-N 2.95Å; S243-S247 PolarHBondContact OG-N 3.41Å; S243-Q248 PolarHBondContact N-O 3.31Å; S243-Q248 PolarHBondContact OG-N 2.91Å; S243-Q248 PolarHBondContact OG-O 2.98Å
244P95.6Very high98Very high77 Ų7728.9 Ų28.950%0.516%0.164SC..THydrogen-bonded Turntrans-57.2-30.1-178.9-27.435.3000114.8
245D96.3Very high98.1Very high111 Ų11121.8 Ų21.859%0.59414%0.135SC*.THydrogen-bonded Turntrans-86.1-7.1177.769.3-12.9000113.7S243 S247S243-D245 VanDerWaalsContact CB-OD1 3.29Å; S243-D245 WeakPolarHBondContact CB-OD1 3.39Å; S243-D245 PolarHBondContact O-N 2.85Å; S243-D245 VanDerWaalsContact O-N 3.15Å; S243-D245 PolarHBondContact OG-OD1 3.04Å; D245-S247 PolarHBondContact O-N 2.85Å; D245-S247 PolarHBondContact OD1-N 2.79Å; D245-S247 VanDerWaalsContact OD1-N 3.11Å; D245-S247 PolarHBondContact OD1-OG 2.84Å; D245-S247 PolarHBondContact OD2-OG 3.49Å
246G96.4Very high98.1Very high14 Ų1423.3 Ų23.314%0.14414%0.136CC..SBendtrans727.7-179.300000115.5W242 S243W242-G246 VanDerWaalsContact CZ3-O 3.22Å; W242-G246 WeakPolarHBondContact CZ3-O 3.48Å; S243-G246 PolarHBondContact O-N 3.18Å; S243-G246 PolarHBondContact OG-N 2.95Å
247S97.3Very high98.1Very high51 Ų5123.6 Ų23.636%0.35714%0.136SC..SBendtrans-82-25.7-179.969.10000113S243 D245 V263S243-S247 PolarHBondContact OG-N 3.41Å; D245-S247 PolarHBondContact O-N 2.85Å; D245-S247 PolarHBondContact OD1-N 2.79Å; D245-S247 VanDerWaalsContact OD1-N 3.11Å; D245-S247 PolarHBondContact OD1-OG 2.84Å; D245-S247 PolarHBondContact OD2-OG 3.49Å; S247-V263 WeakPolarHBondContact O-CB 3.24Å; S247-V263 PolarHBondContact O-N 2.86Å
248Q98.1Very high98.1Very high45 Ų4523.6 Ų23.621%0.2114%0.136CC..EExtended strand (participates in β ladder)trans-131.7164.6-175.4-65.3-173.4-19.800111.2S243 L260 W261 W287S243-Q248 PolarHBondContact N-O 3.31Å; S243-Q248 PolarHBondContact OG-N 2.91Å; S243-Q248 PolarHBondContact OG-O 2.98Å; Q248-L260 HydrophobicContact CB-CD1 4.15Å; Q248-W261 WeakPolarHBondContact CA-O 3.39Å; Q248-W261 WeakPolarHBondContact CB-O 3.2Å; Q248-W261 WeakPolarHBondContact CG-O 3.3Å; Q248-W287 HydrophobicContact CB-CH2 3.75Å; Q248-W287 HydrophobicContact CB-CZ3 3.82Å
249L98.4Very high98.1Very high0 Ų024 Ų240%014%0.138CC..EExtended strand (participates in β ladder)trans-148.9159.5169.165.783.3000111.1V205 L227 L240 S241 W242 W261 V263V205-L249 HydrophobicContact CB-CD2 4.44Å; V205-L249 HydrophobicContact CG1-CD2 4.14Å; V205-L249 HydrophobicContact CG2-CD2 4.08Å; L227-L249 HydrophobicContact CD1-CD1 4.26Å; L227-L249 HydrophobicContact CD1-CD2 3.99Å; L227-L249 HydrophobicContact CD1-CG 4.25Å; L240-L249 HydrophobicContact CD2-CD1 3.81Å; S241-L249 CarbonylContact O-C 3.51Å; S241-L249 VanDerWaalsContact O-CA 3.23Å; S241-L249 WeakPolarHBondContact O-CA 3.45Å; S241-L249 WeakPolarHBondContact O-CB 3.3Å; W242-L249 HydrophobicContact CD2-CB 4.33Å; W242-L249 HydrophobicContact CD2-CD2 4.42Å; W242-L249 HydrophobicContact CE3-CB 4.22Å; W242-L249 HydrophobicContact CE3-CD2 4.35Å; W242-L249 HydrophobicContact CH2-CD2 4.25Å; W242-L249 HydrophobicContact CZ2-CD2 4.33Å; W242-L249 HydrophobicContact CZ3-CD2 4.27Å; L249-W261 HydrophobicContact CD1-CB 4.19Å; L249-W261 HydrophobicContact CD1-CG 4.05Å; L249-W261 HydrophobicContact CG-CB 4.24Å; L249-W261 PolarHBondContact N-O 2.95Å; L249-W261 PolarHBondContact O-N 2.65Å; L249-V263 HydrophobicContact CD2-CG2 3.92Å; L249-V263 HydrophobicContact CG-CG2 4.1Å
250I98.7Very high98.1Very high0 Ų023.8 Ų23.80%014%0.136CC..EExtended strand (participates in β ladder)trans-106.6147166.857.9174.5000111.4L240 S241 V258 K259 L260 C285 W287 L292L240-I250 CarbonylContact C-O 3.16Å; L240-I250 VanDerWaalsContact CA-O 3.31Å; L240-I250 WeakPolarHBondContact CA-O 3.29Å; S241-I250 PolarHBondContact N-O 2.94Å; S241-I250 PolarHBondContact O-N 2.84Å; I250-V258 HydrophobicContact CB-CG1 4.14Å; I250-K259 CarbonylContact C-O 3.59Å; I250-K259 WeakPolarHBondContact CA-O 3.01Å; I250-L260 HydrophobicContact CG2-CB 4.37Å; I250-L260 HydrophobicContact CG2-CD1 4.04Å; I250-C285 HydrophobicContact CD1-CB 3.8Å; I250-C285 HydrophobicContact CG1-CB 4.19Å; I250-W287 HydrophobicContact CD1-CB 4.27Å; I250-W287 HydrophobicContact CG1-CB 4.41Å; I250-W287 HydrophobicContact CG1-CE3 4.34Å; I250-W287 HydrophobicContact CG2-CE3 3.8Å; I250-W287 HydrophobicContact CG2-CZ3 3.99Å; I250-L292 HydrophobicContact CD1-CB 4.37Å; I250-L292 HydrophobicContact CG2-CD2 3.73Å; I250-L292 HydrophobicContact CG2-CG 4.27Å
251S98.8Very high98.1Very high0 Ų023.6 Ų23.60%014%0.135CC..EExtended strand (participates in β ladder)trans-127.5132.8175.159.30000112.1H233 A239 V258 K259 W261H233-S251 PolarHBondContact NE2-OG 2.85Å; A239-S251 WeakPolarHBondContact O-CA 3.44Å; S251-V258 VanDerWaalsContact O-CA 3.24Å; S251-V258 WeakPolarHBondContact O-CA 3.44Å; S251-V258 WeakPolarHBondContact O-CG1 3.37Å; S251-K259 PolarHBondContact N-O 3.45Å; S251-K259 PolarHBondContact O-N 2.83Å; S251-W261 PolarHBondContact OG-NE1 3.43Å
252A98.7Very high98.1Very high0 Ų025.1 Ų25.10%014%0.142CC..EExtended strand (participates in β ladder)trans-106128.3178.900000111.6Y238 A239 Q282 C285Y238-A252 PolarHBondContact N-O 3.14Å; A239-A252 HydrophobicContact CB-CB 4.39Å; A239-A252 PolarHBondContact O-N 2.84Å; A252-Q282 CarbonylContact C-O 3.57Å; A252-Q282 HydrophobicContact CB-CB 3.75Å; A252-C285 HydrophobicContact CB-CB 4.02Å
253S98.8Very high98Very high0 Ų025.1 Ų25.10%014%0.144CC..EExtended strand (participates in β ladder)trans-128.7152.8-173.6-179.60000114.9H233 G235 G236 D255 K256 T257 Q282H233-S253 WeakPolarHBondContact ND1-CB 3.39Å; G235-S253 PolarHBondContact O-OG 3.49Å; G236-S253 VanDerWaalsContact O-CA 3.32Å; G236-S253 WeakPolarHBondContact O-CA 3.26Å; G236-S253 PolarHBondContact O-OG 3.16Å; S253-D255 VanDerWaalsContact CB-OD1 3.27Å; S253-D255 WeakPolarHBondContact CB-OD1 3.29Å; S253-D255 PolarHBondContact O-N 2.82Å; S253-D255 PolarHBondContact OG-N 2.79Å; S253-D255 VanDerWaalsContact OG-N 3.14Å; S253-D255 PolarHBondContact OG-OD1 3.01Å; S253-K256 PolarHBondContact O-N 3.45Å; S253-T257 PolarHBondContact N-O 2.77Å; S253-Q282 CarbonylContact C-O 3.54Å; S253-Q282 PolarHBondContact N-O 2.77Å; S253-Q282 PolarHBondContact O-N 3.38Å
254G98.4Very high97.8Very high11 Ų1128.7 Ų28.711%0.11318%0.181CC..THydrogen-bonded Turntrans-66.8-4167.900000114.7G236 K256 Q281G236-G254 PolarHBondContact O-N 3.43Å; G254-K256 PolarHBondContact O-N 3.27Å; G254-Q281 WeakPolarHBondContact O-CG 3.42Å; G254-Q281 PolarHBondContact O-NE2 3.35Å
255D98.3Very high97.8Very high36 Ų3628 Ų2819%0.19318%0.182CC..THydrogen-bonded Turntrans-79.86.1167.772.19.2000114.1H233 K234 S253 T257H233-D255 WeakPolarHBondContact CA-OD2 3.5Å; H233-D255 WeakPolarHBondContact CB-OD2 3.39Å; H233-D255 IonicContact CG-OD2 3.66Å; H233-D255 IonicContact ND1-OD1 3.01Å; H233-D255 PolarHBondContact ND1-OD1 2.81Å; H233-D255 IonicContact ND1-OD2 3.56Å; H233-D255 PolarHBondContact ND1-OD2 2.98Å; K234-D255 HydrophobicContact CB-CB 4.08Å; K234-D255 PolarHBondContact N-OD2 3.05Å; S253-D255 VanDerWaalsContact CB-OD1 3.27Å; S253-D255 WeakPolarHBondContact CB-OD1 3.29Å; S253-D255 PolarHBondContact O-N 2.82Å; S253-D255 PolarHBondContact OG-N 2.79Å; S253-D255 VanDerWaalsContact OG-N 3.14Å; S253-D255 PolarHBondContact OG-OD1 3.01Å; D255-T257 PolarHBondContact O-N 2.93Å; D255-T257 WeakPolarHBondContact OD1-CB 3.44Å; D255-T257 PolarHBondContact OD1-N 3.12Å; D255-T257 PolarHBondContact OD1-OG1 2.96Å
256K98.3Very high97.8Very high51 Ų5123.6 Ų23.622%0.22216%0.163CC..SBendtrans70.519.8177.7-46.2165.5-171.4172.90113.2S253 G254 M274 S276 D277 D280 Q281S253-K256 PolarHBondContact O-N 3.45Å; G254-K256 PolarHBondContact O-N 3.27Å; K256-M274 VanDerWaalsContact O-CB 3.3Å; K256-M274 WeakPolarHBondContact O-CB 3.14Å; K256-M274 PolarHBondContact O-N 3.1Å; K256-S276 PolarHBondContact NZ-O 3.32Å; K256-D277 VanDerWaalsContact CD-O 3.32Å; K256-D277 WeakPolarHBondContact CD-O 3.25Å; K256-D277 WeakPolarHBondContact CE-O 3.34Å; K256-D277 PolarHBondContact NZ-O 3.19Å; K256-D280 WeakPolarHBondContact CA-O 3.31Å; K256-D280 HydrophobicContact CB-CB 4.29Å; K256-D280 WeakPolarHBondContact CB-O 3.24Å; K256-D280 HydrophobicContact CD-CB 4.43Å; K256-D280 HydrophobicContact CG-CB 4.3Å; K256-Q281 HydrophobicContact CG-CG 4.2Å
257T98.5Very high97.7Very high16 Ų1626.6 Ų26.610%0.09818%0.178CC..EExtended strand (participates in β ladder)trans-116152.1172.271.50000112H233 S253 D255 T271 F272H233-T257 PolarHBondContact CE1-OG1 2.74Å; H233-T257 PolarHBondContact ND1-OG1 3.35Å; H233-T257 VanDerWaalsContact ND1-OG1 3.14Å; S253-T257 PolarHBondContact N-O 2.77Å; D255-T257 PolarHBondContact O-N 2.93Å; D255-T257 WeakPolarHBondContact OD1-CB 3.44Å; D255-T257 PolarHBondContact OD1-N 3.12Å; D255-T257 PolarHBondContact OD1-OG1 2.96Å; T257-T271 HydrophobicContact CG2-CG2 4.05Å; T257-F272 WeakPolarHBondContact CA-O 3.32Å; T257-F272 WeakPolarHBondContact CB-O 3.06Å
258V98.8Very high97.7Very high0 Ų026 Ų260%018%0.177CC..EExtended strand (participates in β ladder)trans-108.2142.8156.4-178.60000107.7I250 S251 F272 M274 Q282 L304I250-V258 HydrophobicContact CB-CG1 4.14Å; S251-V258 VanDerWaalsContact O-CA 3.24Å; S251-V258 WeakPolarHBondContact O-CA 3.44Å; S251-V258 WeakPolarHBondContact O-CG1 3.37Å; V258-F272 HydrophobicContact CB-CB 4.19Å; V258-F272 HydrophobicContact CB-CD2 3.99Å; V258-F272 HydrophobicContact CB-CG 4.48Å; V258-F272 HydrophobicContact CG1-CD2 4.13Å; V258-F272 PolarHBondContact N-O 3Å; V258-F272 VanDerWaalsContact N-O 3.1Å; V258-F272 WeakPolarHBondContact O-CD2 3.41Å; V258-F272 PolarHBondContact O-N 3.32Å; V258-M274 HydrophobicContact CG2-CG 4.43Å; V258-Q282 HydrophobicContact CG2-CB 4.2Å; V258-Q282 HydrophobicContact CG2-CG 3.82Å; V258-L304 HydrophobicContact CB-CD1 3.94Å; V258-L304 HydrophobicContact CG1-CD1 3.59Å; V258-L304 HydrophobicContact CG2-CD1 4.27Å
259K98.7Very high97.6Very high41 Ų4127.9 Ų27.918%0.17819%0.191CC..EExtended strand (participates in β ladder)trans-121.3136.9173.6-73-177.4176.2-1700111.1A232 I250 S251 W261 A268 T270 T271A232-K259 PolarHBondContact O-NZ 3.44Å; I250-K259 CarbonylContact C-O 3.59Å; I250-K259 WeakPolarHBondContact CA-O 3.01Å; S251-K259 PolarHBondContact N-O 3.45Å; S251-K259 PolarHBondContact O-N 2.83Å; K259-W261 HydrophobicContact CB-CZ2 3.87Å; K259-W261 HydrophobicContact CD-CH2 4.03Å; K259-W261 HydrophobicContact CD-CZ2 3.48Å; K259-W261 VanDerWaalsContact CD-CZ2 3.48Å; K259-W261 HydrophobicContact CG-CZ2 4.34Å; K259-W261 PolarHBondContact O-NE1 3.18Å; K259-A268 HydrophobicContact CD-CB 4.2Å; K259-T270 WeakPolarHBondContact CA-O 3.43Å; K259-T271 HydrophobicContact CG-CG2 4.09Å
260L98.6Very high97.6Very high5 Ų528.9 Ų28.93%0.02620%0.197CC..EExtended strand (participates in β ladder)trans-94.8127.6167.517260.3000108.5Q248 I250 A268 V269 T270 F272 W287 K306Q248-L260 HydrophobicContact CB-CD1 4.15Å; I250-L260 HydrophobicContact CG2-CB 4.37Å; I250-L260 HydrophobicContact CG2-CD1 4.04Å; L260-A268 CarbonylContact O-C 3.31Å; L260-A268 WeakPolarHBondContact O-CA 3.47Å; L260-V269 PolarHBondContact O-N 3.4Å; L260-T270 PolarHBondContact N-O 3.38Å; L260-T270 PolarHBondContact O-N 2.78Å; L260-F272 HydrophobicContact CB-CE2 4.04Å; L260-W287 HydrophobicContact CD1-CE3 4.39Å; L260-W287 HydrophobicContact CD1-CH2 3.43Å; L260-W287 VanDerWaalsContact CD1-CH2 3.43Å; L260-W287 HydrophobicContact CD1-CZ3 3.23Å; L260-K306 HydrophobicContact CD2-CD 4.25Å; L260-K306 HydrophobicContact CD2-CG 4.35Å
261W98.5Very high97.6Very high2 Ų231.3 Ų31.31%0.00821%0.212CC..EExtended strand (participates in β ladder)trans-116.6140.3-175-58.984.8000111.4I213 L227 A232 Q248 L249 S251 K259 T267 A268I213-W261 HydrophobicContact CD1-CZ2 4.1Å; L227-W261 HydrophobicContact CB-CD2 4.12Å; L227-W261 HydrophobicContact CB-CE3 3.67Å; L227-W261 HydrophobicContact CB-CZ3 3.92Å; L227-W261 HydrophobicContact CD1-CB 3.92Å; L227-W261 HydrophobicContact CD1-CD2 4.15Å; L227-W261 HydrophobicContact CD1-CE3 4.36Å; L227-W261 HydrophobicContact CD1-CG 3.96Å; A232-W261 HydrophobicContact CB-CH2 3.71Å; A232-W261 HydrophobicContact CB-CZ2 3.73Å; Q248-W261 WeakPolarHBondContact CA-O 3.39Å; Q248-W261 WeakPolarHBondContact CB-O 3.2Å; Q248-W261 WeakPolarHBondContact CG-O 3.3Å; L249-W261 HydrophobicContact CD1-CB 4.19Å; L249-W261 HydrophobicContact CD1-CG 4.05Å; L249-W261 HydrophobicContact CG-CB 4.24Å; L249-W261 PolarHBondContact N-O 2.95Å; L249-W261 PolarHBondContact O-N 2.65Å; S251-W261 PolarHBondContact OG-NE1 3.43Å; K259-W261 HydrophobicContact CB-CZ2 3.87Å; K259-W261 HydrophobicContact CD-CH2 4.03Å; K259-W261 HydrophobicContact CD-CZ2 3.48Å; K259-W261 VanDerWaalsContact CD-CZ2 3.48Å; K259-W261 HydrophobicContact CG-CZ2 4.34Å; K259-W261 PolarHBondContact O-NE1 3.18Å; W261-T267 VanDerWaalsContact CE3-C 3.47Å; W261-A268 HydrophobicContact CD2-CB 4.19Å; W261-A268 HydrophobicContact CE3-CB 3.83Å; W261-A268 VanDerWaalsContact CE3-N 3.28Å; W261-A268 HydrophobicContact CH2-CB 3.98Å; W261-A268 HydrophobicContact CZ2-CB 4.33Å; W261-A268 HydrophobicContact CZ3-CB 3.72Å
262D97.8Very high97.5Very high49 Ų4931.5 Ų31.526%0.26221%0.212SC..EExtended strand (participates in β ladder)trans-91.3117.5159.6-173-57.4000108.2G264 A265 G266 T267 V269D262-G264 WeakPolarHBondContact OD1-CA 3.13Å; D262-G264 PolarHBondContact OD1-N 2.87Å; D262-A265 HydrophobicContact CB-CB 4.02Å; D262-A265 PolarHBondContact OD1-N 2.76Å; D262-G266 PolarHBondContact O-N 2.84Å; D262-T267 PolarHBondContact N-O 2.88Å; D262-T267 PolarHBondContact O-N 3.2Å; D262-V269 HydrophobicContact CB-CG2 3.63Å
263V96.6Very high97.4Very high17 Ų1735.5 Ų35.510%0.10323%0.234CC..THydrogen-bonded Turntrans-76.1-29.6-174178.50000111.4V215 L227 W242 S247 L249V215-V263 HydrophobicContact CG1-CG1 4.39Å; L227-V263 HydrophobicContact CD1-CG2 4.48Å; W242-V263 HydrophobicContact CH2-CG1 4.22Å; W242-V263 HydrophobicContact CH2-CG2 4.23Å; W242-V263 HydrophobicContact CZ3-CB 4.36Å; W242-V263 HydrophobicContact CZ3-CG1 4.26Å; W242-V263 HydrophobicContact CZ3-CG2 3.71Å; S247-V263 WeakPolarHBondContact O-CB 3.24Å; S247-V263 PolarHBondContact O-N 2.86Å; L249-V263 HydrophobicContact CD2-CG2 3.92Å; L249-V263 HydrophobicContact CG-CG2 4.1Å
264G94.8Very high97.4Very high76 Ų7636.8 Ų36.878%0.78424%0.24SC*.THydrogen-bonded Turntrans-72.1-40.7176.700000112.2D262D262-G264 WeakPolarHBondContact OD1-CA 3.13Å; D262-G264 PolarHBondContact OD1-N 2.87Å
265A94.8Very high97.2Very high63 Ų6338.3 Ų38.352%0.52126%0.256SS..THydrogen-bonded Turntrans-79.9-23177.100000113.2D262 T267D262-A265 HydrophobicContact CB-CB 4.02Å; D262-A265 PolarHBondContact OD1-N 2.76Å; A265-T267 VanDerWaalsContact C-N 3.28Å; A265-T267 PolarHBondContact O-N 3.05Å
266G95.5Very high97Very high19 Ų1941 Ų4120%0.19628%0.278CS..THydrogen-bonded Turntrans75.713.8-178.700000114.3G228 D262G228-G266 PolarHBondContact N-O 3.49Å; G228-G266 VanDerWaalsContact N-O 3.13Å; D262-G266 PolarHBondContact O-N 2.84Å
267T95.6Very high96.9Very high77 Ų7743.5 Ų43.547%0.47229%0.293SS..EExtended strand (participates in β ladder)trans-124151.2-170.956.30000112.6W261 D262 A265 V269W261-T267 VanDerWaalsContact CE3-C 3.47Å; D262-T267 PolarHBondContact N-O 2.88Å; D262-T267 PolarHBondContact O-N 3.2Å; A265-T267 VanDerWaalsContact C-N 3.28Å; A265-T267 PolarHBondContact O-N 3.05Å; T267-V269 PolarHBondContact O-N 2.89Å
268A96.9Very high96.7Very high39 Ų3946.2 Ų46.232%0.32231%0.31SS..EExtended strand (participates in β ladder)trans-73.8124.3171.100000109.6K259 L260 W261K259-A268 HydrophobicContact CD-CB 4.2Å; L260-A268 CarbonylContact O-C 3.31Å; L260-A268 WeakPolarHBondContact O-CA 3.47Å; W261-A268 HydrophobicContact CD2-CB 4.19Å; W261-A268 HydrophobicContact CE3-CB 3.83Å; W261-A268 VanDerWaalsContact CE3-N 3.28Å; W261-A268 HydrophobicContact CH2-CB 3.98Å; W261-A268 HydrophobicContact CZ2-CB 4.33Å; W261-A268 HydrophobicContact CZ3-CB 3.72Å
269V96.4Very high96.6Very high83 Ų8348.3 Ų48.350%0.50332%0.324SS..EExtended strand (participates in β ladder)trans-87.1-32.4176.7-174.10000110.7L260 D262 T267L260-V269 PolarHBondContact O-N 3.4Å; D262-V269 HydrophobicContact CB-CG2 3.63Å; T267-V269 PolarHBondContact O-N 2.89Å
270T97.7Very high96.5Very high21 Ų2147.6 Ų47.613%0.12932%0.323CS..EExtended strand (participates in β ladder)trans-144.6140.3179.8-48.30000110.3K259 L260 F272 P309K259-T270 WeakPolarHBondContact CA-O 3.43Å; L260-T270 PolarHBondContact N-O 3.38Å; L260-T270 PolarHBondContact O-N 2.78Å; T270-F272 HydrophobicContact CG2-CD1 4.42Å; T270-F272 HydrophobicContact CG2-CD2 4.48Å; T270-F272 HydrophobicContact CG2-CE1 3.93Å; T270-F272 HydrophobicContact CG2-CE2 4.03Å; T270-F272 HydrophobicContact CG2-CZ 3.72Å; T270-P309 HydrophobicContact CG2-CB 3.72Å; T270-P309 HydrophobicContact CG2-CG 3.44Å; T270-P309 VanDerWaalsContact CG2-CG 3.44Å
271T98Very high96.5Very high52 Ų5248.7 Ų48.732%0.31933%0.328SS..EExtended strand (participates in β ladder)trans-118.9119.5170.6-60.40000108.4T257 K259 P309T257-T271 HydrophobicContact CG2-CG2 4.05Å; K259-T271 HydrophobicContact CG-CG2 4.09Å; T271-P309 VanDerWaalsContact O-CB 3.3Å; T271-P309 WeakPolarHBondContact O-CB 3.46Å
272F98.5Very high96.5Very high3 Ų348.6 Ų48.61%0.01333%0.328CS..EExtended strand (participates in β ladder)trans-92.6121.5176.8-54.7-86.9000109.5T257 V258 L260 T270 M274 L304 D305 P309T257-F272 WeakPolarHBondContact CA-O 3.32Å; T257-F272 WeakPolarHBondContact CB-O 3.06Å; V258-F272 HydrophobicContact CB-CB 4.19Å; V258-F272 HydrophobicContact CB-CD2 3.99Å; V258-F272 HydrophobicContact CB-CG 4.48Å; V258-F272 HydrophobicContact CG1-CD2 4.13Å; V258-F272 PolarHBondContact N-O 3Å; V258-F272 VanDerWaalsContact N-O 3.1Å; V258-F272 WeakPolarHBondContact O-CD2 3.41Å; V258-F272 PolarHBondContact O-N 3.32Å; L260-F272 HydrophobicContact CB-CE2 4.04Å; T270-F272 HydrophobicContact CG2-CD1 4.42Å; T270-F272 HydrophobicContact CG2-CD2 4.48Å; T270-F272 HydrophobicContact CG2-CE1 3.93Å; T270-F272 HydrophobicContact CG2-CE2 4.03Å; T270-F272 HydrophobicContact CG2-CZ 3.72Å; F272-M274 HydrophobicContact CB-SD 4.01Å; F272-L304 HydrophobicContact CB-CD2 4.46Å; F272-L304 HydrophobicContact CD1-CB 4.06Å; F272-L304 HydrophobicContact CD1-CD2 4.4Å; F272-L304 HydrophobicContact CD2-CD1 3.93Å; F272-L304 HydrophobicContact CE1-CB 3.86Å; F272-L304 HydrophobicContact CE2-CD1 4.08Å; F272-L304 HydrophobicContact CG-CB 4.49Å; F272-L304 HydrophobicContact CG-CD1 4.21Å; F272-L304 HydrophobicContact CG-CD2 4.33Å; F272-L304 HydrophobicContact CZ-CB 4.1Å; F272-L304 HydrophobicContact CZ-CD1 4.5Å; F272-D305 WeakPolarHBondContact CE1-O 3.46Å; F272-P309 VanDerWaalsContact CA-O 3.24Å; F272-P309 WeakPolarHBondContact CA-O 3.47Å; F272-P309 HydrophobicContact CD1-CB 4.12Å; F272-P309 HydrophobicContact CE1-CB 4.48Å
273N96.9Very high96.6Very high84 Ų8446.3 Ų46.345%0.44932%0.315SS..EExtended strand (participates in β ladder)trans-92.6112.8177.7-62.4-63.4000109.3P309 D310N273-P309 PolarHBondContact N-O 2.67Å; N273-D310 PolarHBondContact ND2-OD1 3.06Å
274M96.8Very high96.6Very high27 Ų2745.5 Ų45.513%0.13331%0.31CS..  trans-93.4-0-171.7-53.9-55.7-56.200113.9K256 V258 F272 Q282 N302 L304 P312K256-M274 VanDerWaalsContact O-CB 3.3Å; K256-M274 WeakPolarHBondContact O-CB 3.14Å; K256-M274 PolarHBondContact O-N 3.1Å; V258-M274 HydrophobicContact CG2-CG 4.43Å; F272-M274 HydrophobicContact CB-SD 4.01Å; M274-Q282 HydrophobicContact CB-CG 4.33Å; M274-Q282 VanDerWaalsContact CB-NE2 3.3Å; M274-Q282 HydrophobicContact CG-CG 3.83Å; M274-N302 HydrophobicContact CE-CB 3.65Å; M274-N302 VanDerWaalsContact CE-CG 3.42Å; M274-N302 WeakPolarHBondContact CE-ND2 3.26Å; M274-L304 HydrophobicContact CE-CD2 4.12Å; M274-L304 HydrophobicContact SD-CD2 3.92Å; M274-P312 HydrophobicContact CE-CG 3.95Å
275G94.6Very high96.8Very high43 Ų4342.2 Ų42.244%0.44328%0.275SS..  trans126.3-171179.200000113.1D280G275-D280 VanDerWaalsContact C-OD2 3.24Å; G275-D280 VanDerWaalsContact CA-OD2 3.25Å; G275-D280 WeakPolarHBondContact CA-OD2 3.44Å
276S95.1Very high97Very high94 Ų9439.9 Ų39.966%0.65725%0.254SS*.SBendtrans-118.5-5.6-174.157.90000113.8K256 D280K256-S276 PolarHBondContact NZ-O 3.32Å; S276-D280 PolarHBondContact N-OD2 3.25Å
277D94.9Very high97.1Very high102 Ų10239.9 Ų39.955%0.54525%0.248SC..SBendtrans-84160.5-178.9-70.1-31.4000111.6K256 S279 D280K256-D277 VanDerWaalsContact CD-O 3.32Å; K256-D277 WeakPolarHBondContact CD-O 3.25Å; K256-D277 WeakPolarHBondContact CE-O 3.34Å; K256-D277 PolarHBondContact NZ-O 3.19Å; D277-S279 WeakPolarHBondContact CB-OG 3.38Å; D277-S279 PolarHBondContact O-N 2.5Å; D277-D280 WeakPolarHBondContact CB-OD2 3.45Å; D277-D280 PolarHBondContact N-OD2 3.06Å; D277-D280 WeakPolarHBondContact O-CB 3.43Å; D277-D280 PolarHBondContact O-N 2.88Å; D277-D280 VanDerWaalsContact O-N 3.11Å
278V96.2Very high97.1Very high73 Ų7336.9 Ų36.944%0.44223%0.229SC..G310 helixtrans-63.5-31.5176.6177.30000110.6D280 Q281 L297V278-D280 PolarHBondContact O-N 3.17Å; V278-Q281 VanDerWaalsContact O-CG 3.29Å; V278-Q281 WeakPolarHBondContact O-CG 3.42Å; V278-Q281 PolarHBondContact O-N 3.17Å; V278-L297 HydrophobicContact CG1-CD2 4.08Å; V278-L297 WeakPolarHBondContact O-CD2 3.37Å
279S95.5Very high97Very high44 Ų4439.3 Ų39.331%0.30823%0.232SC..G310 helixtrans-61.5-20.2174.1460000113.9D277 Q281 S296 L297 S298D277-S279 WeakPolarHBondContact CB-OG 3.38Å; D277-S279 PolarHBondContact O-N 2.5Å; S279-Q281 VanDerWaalsContact C-N 3.28Å; S279-Q281 PolarHBondContact O-N 3.35Å; S279-S296 WeakPolarHBondContact O-CB 3.22Å; S279-L297 WeakPolarHBondContact O-CB 3.15Å; S279-L297 PolarHBondContact O-N 2.99Å; S279-S298 PolarHBondContact O-N 2.96Å; S279-S298 VanDerWaalsContact O-N 3.14Å
280D97.3Very high96.9Very high27 Ų2742.2 Ų42.214%0.14425%0.245CC..G310 helixtrans-88.33.5-175.3-51.6-22.9000112.3K256 G275 S276 D277 V278 Q282K256-D280 WeakPolarHBondContact CA-O 3.31Å; K256-D280 HydrophobicContact CB-CB 4.29Å; K256-D280 WeakPolarHBondContact CB-O 3.24Å; K256-D280 HydrophobicContact CD-CB 4.43Å; K256-D280 HydrophobicContact CG-CB 4.3Å; G275-D280 VanDerWaalsContact C-OD2 3.24Å; G275-D280 VanDerWaalsContact CA-OD2 3.25Å; G275-D280 WeakPolarHBondContact CA-OD2 3.44Å; S276-D280 PolarHBondContact N-OD2 3.25Å; D277-D280 WeakPolarHBondContact CB-OD2 3.45Å; D277-D280 PolarHBondContact N-OD2 3.06Å; D277-D280 WeakPolarHBondContact O-CB 3.43Å; D277-D280 PolarHBondContact O-N 2.88Å; D277-D280 VanDerWaalsContact O-N 3.11Å; V278-D280 PolarHBondContact O-N 3.17Å; D280-Q282 PolarHBondContact O-N 3.01Å; D280-Q282 PolarHBondContact O-NE2 2.8Å
281Q98.6Very high96.9Very high28 Ų2842.7 Ų42.713%0.13125%0.245CC..  trans-60.1133.5169.8-70.6-171.5-33.800110.2G254 K256 V278 S279 S296 L297G254-Q281 WeakPolarHBondContact O-CG 3.42Å; G254-Q281 PolarHBondContact O-NE2 3.35Å; K256-Q281 HydrophobicContact CG-CG 4.2Å; V278-Q281 VanDerWaalsContact O-CG 3.29Å; V278-Q281 WeakPolarHBondContact O-CG 3.42Å; V278-Q281 PolarHBondContact O-N 3.17Å; S279-Q281 VanDerWaalsContact C-N 3.28Å; S279-Q281 PolarHBondContact O-N 3.35Å; Q281-S296 CarbonylContact O-C 3.58Å; Q281-S296 VanDerWaalsContact O-CA 3.26Å; Q281-S296 WeakPolarHBondContact O-CA 3.13Å; Q281-L297 HydrophobicContact CB-CB 4.16Å; Q281-L297 PolarHBondContact O-N 2.87Å
282Q98.7Very high96.9Very high0 Ų040.3 Ų40.30%023%0.231CC..EExtended strand (participates in β ladder)trans-98.8122.1-177.1-53.9-62.3-56.800110.2Y238 A252 S253 V258 M274 D280 S294 I295 S296Y238-Q282 WeakPolarHBondContact CD2-O 3.44Å; A252-Q282 CarbonylContact C-O 3.57Å; A252-Q282 HydrophobicContact CB-CB 3.75Å; S253-Q282 CarbonylContact C-O 3.54Å; S253-Q282 PolarHBondContact N-O 2.77Å; S253-Q282 PolarHBondContact O-N 3.38Å; V258-Q282 HydrophobicContact CG2-CB 4.2Å; V258-Q282 HydrophobicContact CG2-CG 3.82Å; M274-Q282 HydrophobicContact CB-CG 4.33Å; M274-Q282 VanDerWaalsContact CB-NE2 3.3Å; M274-Q282 HydrophobicContact CG-CG 3.83Å; D280-Q282 PolarHBondContact O-N 3.01Å; D280-Q282 PolarHBondContact O-NE2 2.8Å; Q282-S294 PolarHBondContact OE1-OG 2.97Å; Q282-I295 CarbonylContact C-O 3.59Å; Q282-I295 WeakPolarHBondContact CA-O 3.48Å; Q282-S296 PolarHBondContact NE2-OG 3.21Å; Q282-S296 PolarHBondContact OE1-OG 3.11Å
283L98.4Very high96.9Very high0 Ų040.2 Ų40.20%023%0.23CC..EExtended strand (participates in β ladder)trans-117.7-10.8-170.5-59.8-175.2000113.7M15 E16 K21 Y238 I295 L297M15-L283 HydrophobicContact CE-CB 3.53Å; M15-L283 HydrophobicContact CE-CD1 3.82Å; M15-L283 HydrophobicContact CE-CG 4.17Å; E16-L283 VanDerWaalsContact O-CD1 3.29Å; E16-L283 WeakPolarHBondContact O-CD1 3.44Å; K21-L283 PolarHBondContact N-O 3.36Å; Y238-L283 HydrophobicContact CD1-CD2 4.25Å; Y238-L283 HydrophobicContact CD2-CD2 3.38Å; Y238-L283 HydrophobicContact CE1-CD2 4.42Å; Y238-L283 HydrophobicContact CE2-CD2 3.55Å; Y238-L283 HydrophobicContact CG-CD2 3.75Å; L283-I295 PolarHBondContact N-O 2.99Å; L283-L297 HydrophobicContact CD1-CB 4.2Å; L283-L297 HydrophobicContact CD1-CD1 3.74Å
284G98.3Very high97Very high0 Ų036.2 Ų36.20%021%0.209CC..EExtended strand (participates in β ladder)trans-148.8153.7178.400000110.9K21 S294 I295K21-G284 WeakPolarHBondContact O-CA 3.24Å; G284-S294 CarbonylContact O-C 3.55Å; G284-S294 WeakPolarHBondContact O-CA 3.37Å; G284-I295 PolarHBondContact O-N 2.83Å
285C98.7Very high97.1Very high7 Ų735 Ų355%0.04720%0.203CC..EExtended strand (participates in β ladder)trans-153.4157170.463.90000111.6A239 I250 A252 L293A239-C285 VanDerWaalsContact C-SG 3.55Å; I250-C285 HydrophobicContact CD1-CB 3.8Å; I250-C285 HydrophobicContact CG1-CB 4.19Å; A252-C285 HydrophobicContact CB-CB 4.02Å; C285-L293 CarbonylContact C-O 3.57Å; C285-L293 WeakPolarHBondContact CA-O 3.26Å; C285-L293 VanDerWaalsContact CB-O 3.26Å; C285-L293 WeakPolarHBondContact CB-O 3.35Å
286L98.6Very high97.2Very high15 Ų1533.1 Ų33.18%0.07918%0.183CC..EExtended strand (participates in β ladder)trans-148.4133.3177.7175.465.7000108.7I23 F32 S241 Q288 L293I23-L286 HydrophobicContact CD1-CB 3.32Å; I23-L286 HydrophobicContact CD1-CD2 4.41Å; I23-L286 HydrophobicContact CD1-CG 4.49Å; I23-L286 HydrophobicContact CG1-CB 3.82Å; F32-L286 HydrophobicContact CB-CD2 3.56Å; S241-L286 WeakPolarHBondContact OG-CA 3.23Å; L286-Q288 HydrophobicContact CD2-CB 4.48Å; L286-Q288 HydrophobicContact CG-CB 4.28Å; L286-L293 HydrophobicContact CB-CB 4.37Å; L286-L293 HydrophobicContact CD2-CD1 4.38Å; L286-L293 PolarHBondContact N-O 3.3Å; L286-L293 PolarHBondContact O-N 2.84Å
287W98.1Very high97.4Very high19 Ų1930.2 Ų30.27%0.07216%0.16CC..EExtended strand (participates in β ladder)trans-113.4120.5167.5-167.5-22.8000108.1S241 W242 Q248 I250 L260 K289 H291 L292 K306S241-W287 PolarHBondContact OG-N 2.97Å; W242-W287 WeakPolarHBondContact O-CB 3.41Å; Q248-W287 HydrophobicContact CB-CH2 3.75Å; Q248-W287 HydrophobicContact CB-CZ3 3.82Å; I250-W287 HydrophobicContact CD1-CB 4.27Å; I250-W287 HydrophobicContact CG1-CB 4.41Å; I250-W287 HydrophobicContact CG1-CE3 4.34Å; I250-W287 HydrophobicContact CG2-CE3 3.8Å; I250-W287 HydrophobicContact CG2-CZ3 3.99Å; L260-W287 HydrophobicContact CD1-CE3 4.39Å; L260-W287 HydrophobicContact CD1-CH2 3.43Å; L260-W287 VanDerWaalsContact CD1-CH2 3.43Å; L260-W287 HydrophobicContact CD1-CZ3 3.23Å; W287-K289 VanDerWaalsContact CD1-O 3.27Å; W287-K289 PolarHBondContact NE1-O 3.37Å; W287-H291 WeakPolarHBondContact CA-O 3.3Å; W287-L292 HydrophobicContact CD2-CD1 4.01Å; W287-L292 HydrophobicContact CD2-CD2 4.47Å; W287-L292 HydrophobicContact CD2-CG 3.9Å; W287-L292 HydrophobicContact CE3-CD2 4.47Å; W287-L292 HydrophobicContact CE3-CG 4.31Å; W287-L292 HydrophobicContact CG-CD1 4.23Å; W287-L292 HydrophobicContact CG-CG 4.15Å; W287-L292 HydrophobicContact CZ2-CD1 4.03Å; W287-L292 HydrophobicContact CZ2-CG 4.48Å; W287-L292 HydrophobicContact CZ3-CD2 4.48Å; W287-K306 VanDerWaalsContact CZ2-NZ 3.28Å
288Q95.9Very high97.4Very high14 Ų1426.9 Ų26.97%0.06515%0.145CC..EExtended strand (participates in β ladder)trans-140.5119.5-179.3-170.8175.24.200109.4G25 D26 N31 I45 L286 D290 H291G25-Q288 VanDerWaalsContact CA-OE1 3.3Å; D26-Q288 PolarHBondContact O-NE2 3.28Å; D26-Q288 PolarHBondContact OD1-NE2 2.86Å; N31-Q288 PolarHBondContact O-NE2 2.71Å; N31-Q288 PolarHBondContact O-OE1 3.2Å; I45-Q288 HydrophobicContact CD1-CB 3.82Å; I45-Q288 HydrophobicContact CD1-CG 4.26Å; L286-Q288 HydrophobicContact CD2-CB 4.48Å; L286-Q288 HydrophobicContact CG-CB 4.28Å; Q288-D290 PolarHBondContact O-N 3.23Å; Q288-H291 PolarHBondContact N-O 2.91Å; Q288-H291 PolarHBondContact O-N 3.48Å
289K94.2Very high97.5Very high89 Ų8923.4 Ų23.439%0.38712%0.124SC..THydrogen-bonded Turntrans51.2-121.1-168.2-61.6176.4172.5151.90110.1K28 G29 N30 W287K28-K289 WeakPolarHBondContact O-CE 3.43Å; K28-K289 PolarHBondContact O-NZ 2.9Å; G29-K289 WeakPolarHBondContact O-CD 3.46Å; G29-K289 WeakPolarHBondContact O-CE 3.26Å; G29-K289 PolarHBondContact O-NZ 2.65Å; N30-K289 PolarHBondContact OD1-NZ 3.45Å; W287-K289 VanDerWaalsContact CD1-O 3.27Å; W287-K289 PolarHBondContact NE1-O 3.37Å
290D93.9Very high97.6Very high144 Ų14423.7 Ų23.777%0.7712%0.118SC*.THydrogen-bonded Turntrans-91.6-6.5-178.7-57.8-47.7000113.2Q288 L292Q288-D290 PolarHBondContact O-N 3.23Å; D290-L292 WeakPolarHBondContact O-CD1 3.47Å
291H97.4Very high97.6Very high31 Ų3122.5 Ų22.514%0.14411%0.112CC..EExtended strand (participates in β ladder)trans-90.8127.4-177-65-72.7000111.8I45 E46 W287 Q288 L293 Y303I45-H291 HydrophobicContact CD1-CB 3.62Å; I45-H291 HydrophobicContact CG1-CB 3.94Å; E46-H291 IonicContact OE1-CD2 2.83Å; E46-H291 IonicContact OE1-CE1 3.84Å; E46-H291 IonicContact OE1-NE2 3.5Å; E46-H291 PolarHBondContact OE1-NE2 3.17Å; E46-H291 IonicContact OE2-CE1 3.73Å; E46-H291 PolarHBondContact OE2-CE1 2.76Å; E46-H291 IonicContact OE2-NE2 3.72Å; E46-H291 PolarHBondContact OE2-NE2 2.99Å; E46-H291 VanDerWaalsContact OE2-NE2 3.17Å; W287-H291 WeakPolarHBondContact CA-O 3.3Å; Q288-H291 PolarHBondContact N-O 2.91Å; Q288-H291 PolarHBondContact O-N 3.48Å; H291-L293 HydrophobicContact CB-CD2 4.48Å; H291-Y303 AromaticContact ND1-CD1 3.75Å; H291-Y303 AromaticContact ND1-CE1 3.91Å
292L98.3Very high97.6Very high3 Ų321.5 Ų21.52%0.01611%0.107CC..EExtended strand (participates in β ladder)trans-110.2112174.2-75.368.3000107.5I250 W287 D290 Y303 L304 K306I250-L292 HydrophobicContact CD1-CB 4.37Å; I250-L292 HydrophobicContact CG2-CD2 3.73Å; I250-L292 HydrophobicContact CG2-CG 4.27Å; W287-L292 HydrophobicContact CD2-CD1 4.01Å; W287-L292 HydrophobicContact CD2-CD2 4.47Å; W287-L292 HydrophobicContact CD2-CG 3.9Å; W287-L292 HydrophobicContact CE3-CD2 4.47Å; W287-L292 HydrophobicContact CE3-CG 4.31Å; W287-L292 HydrophobicContact CG-CD1 4.23Å; W287-L292 HydrophobicContact CG-CG 4.15Å; W287-L292 HydrophobicContact CZ2-CD1 4.03Å; W287-L292 HydrophobicContact CZ2-CG 4.48Å; W287-L292 HydrophobicContact CZ3-CD2 4.48Å; D290-L292 WeakPolarHBondContact O-CD1 3.47Å; L292-Y303 CarbonylContact O-C 3.59Å; L292-Y303 WeakPolarHBondContact O-CA 3.34Å; L292-L304 HydrophobicContact CB-CB 3.96Å; L292-L304 HydrophobicContact CB-CD1 4.26Å; L292-L304 HydrophobicContact CB-CG 4.37Å; L292-L304 PolarHBondContact O-N 3.04Å; L292-K306 HydrophobicContact CD2-CD 4.43Å; L292-K306 VanDerWaalsContact CD2-CE 3.46Å; L292-K306 HydrophobicContact CD2-CG 4.13Å
293L98.6Very high97.6Very high0 Ų021.8 Ų21.80%011%0.108CC..EExtended strand (participates in β ladder)trans-106.8140-179.2-51.5-175.2000110.9F32 I45 C285 L286 H291 N302 Y303F32-L293 HydrophobicContact CB-CD1 4.44Å; F32-L293 HydrophobicContact CD1-CD1 4.05Å; F32-L293 HydrophobicContact CD2-CD1 4.09Å; F32-L293 HydrophobicContact CE1-CD1 4.31Å; F32-L293 HydrophobicContact CE2-CD1 4.35Å; F32-L293 HydrophobicContact CG-CD1 3.93Å; F32-L293 HydrophobicContact CZ-CD1 4.45Å; I45-L293 HydrophobicContact CD1-CD1 4.14Å; I45-L293 HydrophobicContact CG1-CD1 4.3Å; C285-L293 CarbonylContact C-O 3.57Å; C285-L293 WeakPolarHBondContact CA-O 3.26Å; C285-L293 VanDerWaalsContact CB-O 3.26Å; C285-L293 WeakPolarHBondContact CB-O 3.35Å; L286-L293 HydrophobicContact CB-CB 4.37Å; L286-L293 HydrophobicContact CD2-CD1 4.38Å; L286-L293 PolarHBondContact N-O 3.3Å; L286-L293 PolarHBondContact O-N 2.84Å; H291-L293 HydrophobicContact CB-CD2 4.48Å; L293-N302 CarbonylContact C-O 3.53Å; L293-N302 VanDerWaalsContact CA-O 3.26Å; L293-N302 WeakPolarHBondContact CA-O 3.44Å; L293-Y303 HydrophobicContact CD2-CD1 3.54Å; L293-Y303 HydrophobicContact CD2-CD2 3.77Å; L293-Y303 HydrophobicContact CD2-CE1 3.5Å; L293-Y303 HydrophobicContact CD2-CE2 3.7Å; L293-Y303 HydrophobicContact CD2-CG 3.66Å
294S98.6Very high97.6Very high0 Ų022.1 Ų22.10%011%0.11CC..EExtended strand (participates in β ladder)trans-127.6153.8165.484.30000111.6Q282 G284 I301 N302Q282-S294 PolarHBondContact OE1-OG 2.97Å; G284-S294 CarbonylContact O-C 3.55Å; G284-S294 WeakPolarHBondContact O-CA 3.37Å; S294-I301 CarbonylContact O-C 3.6Å; S294-I301 WeakPolarHBondContact O-CA 3.47Å; S294-N302 PolarHBondContact N-O 3.5Å; S294-N302 PolarHBondContact O-N 3.24Å; S294-N302 PolarHBondContact OG-ND2 3.2Å
295I98.4Very high97.5Very high1 Ų123.9 Ų23.91%0.00512%0.12CC..EExtended strand (participates in β ladder)trans-121120.7177.8-57.4175000109.7P13 M15 I23 Q282 L283 G284 Y300 I301P13-I295 HydrophobicContact CG-CD1 3.9Å; P13-I295 HydrophobicContact CG-CG2 4.2Å; M15-I295 HydrophobicContact CE-CB 4.4Å; M15-I295 HydrophobicContact CE-CG2 3.55Å; M15-I295 HydrophobicContact SD-CG2 3.63Å; I23-I295 HydrophobicContact CB-CD1 4.37Å; I23-I295 HydrophobicContact CD1-CD1 3.75Å; I23-I295 HydrophobicContact CD1-CG1 4.3Å; I23-I295 HydrophobicContact CG1-CD1 4.33Å; I23-I295 HydrophobicContact CG2-CD1 3.29Å; Q282-I295 CarbonylContact C-O 3.59Å; Q282-I295 WeakPolarHBondContact CA-O 3.48Å; L283-I295 PolarHBondContact N-O 2.99Å; G284-I295 PolarHBondContact O-N 2.83Å; I295-Y300 WeakPolarHBondContact CA-O 3.34Å; I295-I301 HydrophobicContact CG1-CG1 4.24Å
296S98.4Very high97.2Very high4 Ų427.3 Ų27.33%0.02813%0.134CC..EExtended strand (participates in β ladder)trans-80.8162.4176.6-52.10000111.7S279 Q281 Q282 S298 G299 Y300 N302S279-S296 WeakPolarHBondContact O-CB 3.22Å; Q281-S296 CarbonylContact O-C 3.58Å; Q281-S296 VanDerWaalsContact O-CA 3.26Å; Q281-S296 WeakPolarHBondContact O-CA 3.13Å; Q282-S296 PolarHBondContact NE2-OG 3.21Å; Q282-S296 PolarHBondContact OE1-OG 3.11Å; S296-S298 PolarHBondContact O-N 3.01Å; S296-G299 WeakPolarHBondContact O-CA 3.38Å; S296-G299 PolarHBondContact O-N 3.22Å; S296-Y300 PolarHBondContact N-O 3.45Å; S296-N302 PolarHBondContact OG-ND2 2.98Å
297L97.9Very high97Very high33 Ų3333.9 Ų33.917%0.17317%0.169CC..THydrogen-bonded Turntrans-61.8-26.9175.8172.662.8000112.1M15 R17 V278 S279 Q281 L283 G299M15-L297 HydrophobicContact CB-CD1 4.16Å; M15-L297 VanDerWaalsContact CB-O 3.3Å; M15-L297 WeakPolarHBondContact CB-O 3.48Å; R17-L297 HydrophobicContact CB-CD1 4.06Å; R17-L297 HydrophobicContact CB-CD2 4.14Å; R17-L297 HydrophobicContact CG-CD2 3.97Å; V278-L297 HydrophobicContact CG1-CD2 4.08Å; V278-L297 WeakPolarHBondContact O-CD2 3.37Å; S279-L297 WeakPolarHBondContact O-CB 3.15Å; S279-L297 PolarHBondContact O-N 2.99Å; Q281-L297 HydrophobicContact CB-CB 4.16Å; Q281-L297 PolarHBondContact O-N 2.87Å; L283-L297 HydrophobicContact CD1-CB 4.2Å; L283-L297 HydrophobicContact CD1-CD1 3.74Å; L297-G299 PolarHBondContact O-N 2.79Å
298S95.8Very high96.9Very high33 Ų3336.3 Ų36.323%0.23118%0.183CC..THydrogen-bonded Turntrans-61.8-14.6168.357.30000114.2S279 S296 Y300 T320S279-S298 PolarHBondContact O-N 2.96Å; S279-S298 VanDerWaalsContact O-N 3.14Å; S296-S298 PolarHBondContact O-N 3.01Å; S298-Y300 VanDerWaalsContact C-N 3.32Å; S298-Y300 WeakPolarHBondContact OG-CB 3.37Å; S298-Y300 PolarHBondContact OG-N 3.14Å; S298-T320 WeakPolarHBondContact O-CG2 3.43Å
299G97.1Very high96.8Very high0 Ų037.5 Ų37.50%019%0.193CC..  trans87.7-4.6-168.800000113.5P13 S296 L297 I301P13-G299 WeakPolarHBondContact CD-O 3.45Å; S296-G299 WeakPolarHBondContact O-CA 3.38Å; S296-G299 PolarHBondContact O-N 3.22Å; L297-G299 PolarHBondContact O-N 2.79Å; G299-I301 PolarHBondContact O-N 2.82Å
300Y97.6Very high96.7Very high50 Ų5038.5 Ų38.520%0.19620%0.202CC..  trans-60.7136.8179.3-68.4-3.3000111.1L12 I295 S296 S298 T315 I316 K317L12-Y300 HydrophobicContact CD1-CD1 3.72Å; L12-Y300 HydrophobicContact CD1-CE1 4.22Å; I295-Y300 WeakPolarHBondContact CA-O 3.34Å; S296-Y300 PolarHBondContact N-O 3.45Å; S298-Y300 VanDerWaalsContact C-N 3.32Å; S298-Y300 WeakPolarHBondContact OG-CB 3.37Å; S298-Y300 PolarHBondContact OG-N 3.14Å; Y300-T315 HydrophobicContact CD2-CG2 3.98Å; Y300-T315 HydrophobicContact CG-CG2 4.12Å; Y300-I316 WeakPolarHBondContact CA-O 3.4Å; Y300-K317 HydrophobicContact CD1-CB 4.27Å; Y300-K317 HydrophobicContact CD1-CG 4.08Å; Y300-K317 HydrophobicContact CD2-CG 4.23Å; Y300-K317 HydrophobicContact CE1-CB 3.89Å; Y300-K317 HydrophobicContact CE1-CD 4.28Å; Y300-K317 HydrophobicContact CE1-CG 3.81Å; Y300-K317 HydrophobicContact CE2-CD 3.94Å; Y300-K317 HydrophobicContact CE2-CG 3.96Å; Y300-K317 HydrophobicContact CG-CG 4.29Å
301I98.4Very high96.6Very high1 Ų140.4 Ų40.41%0.00520%0.199CC..EExtended strand (participates in β ladder)trans-104.4115.4177.7-58.1159000107.8L12 P13 F32 Y34 S294 I295 G299 Y303 T315 I316L12-I301 HydrophobicContact CD2-CD1 4.05Å; L12-I301 HydrophobicContact CD2-CG1 4.35Å; P13-I301 HydrophobicContact CG-CD1 4.19Å; P13-I301 HydrophobicContact CG-CG1 4.2Å; F32-I301 HydrophobicContact CE2-CD1 3.98Å; F32-I301 HydrophobicContact CE2-CG2 4.44Å; F32-I301 HydrophobicContact CZ-CD1 4.27Å; Y34-I301 HydrophobicContact CD1-CD1 4.5Å; Y34-I301 HydrophobicContact CE1-CD1 3.87Å; S294-I301 CarbonylContact O-C 3.6Å; S294-I301 WeakPolarHBondContact O-CA 3.47Å; I295-I301 HydrophobicContact CG1-CG1 4.24Å; G299-I301 PolarHBondContact O-N 2.82Å; I301-Y303 HydrophobicContact CG2-CE2 4.28Å; I301-T315 CarbonylContact O-C 3.57Å; I301-T315 WeakPolarHBondContact O-CA 3.4Å; I301-I316 HydrophobicContact CB-CB 4.24Å; I301-I316 HydrophobicContact CB-CD1 4.07Å; I301-I316 HydrophobicContact CB-CG1 4.46Å; I301-I316 HydrophobicContact CD1-CD1 4.23Å; I301-I316 HydrophobicContact CG2-CD1 4.16Å; I301-I316 PolarHBondContact N-O 3.15Å; I301-I316 PolarHBondContact O-N 3.27Å
302N98.4Very high96.5Very high7 Ų740.4 Ų40.44%0.03720%0.201CC..EExtended strand (participates in β ladder)trans-105.8129.1-175.1-50.6-74.4000110.5M274 L293 S294 S296 L304 P312 T315M274-N302 HydrophobicContact CE-CB 3.65Å; M274-N302 VanDerWaalsContact CE-CG 3.42Å; M274-N302 WeakPolarHBondContact CE-ND2 3.26Å; L293-N302 CarbonylContact C-O 3.53Å; L293-N302 VanDerWaalsContact CA-O 3.26Å; L293-N302 WeakPolarHBondContact CA-O 3.44Å; S294-N302 PolarHBondContact N-O 3.5Å; S294-N302 PolarHBondContact O-N 3.24Å; S294-N302 PolarHBondContact OG-ND2 3.2Å; S296-N302 PolarHBondContact OG-ND2 2.98Å; N302-L304 HydrophobicContact CB-CD2 4.23Å; N302-P312 HydrophobicContact CB-CB 4.22Å; N302-P312 HydrophobicContact CB-CG 4.03Å; N302-T315 VanDerWaalsContact OD1-CG2 3.22Å; N302-T315 WeakPolarHBondContact OD1-CG2 3.15Å; N302-T315 PolarHBondContact OD1-OG1 2.52Å
303Y98.3Very high96.4Very high6 Ų645.7 Ų45.72%0.02423%0.228CC..EExtended strand (participates in β ladder)trans-90.9105.5171.2-72.7-114.2000107.4F32 I45 H291 L292 L293 I301 P312 I313 R314 I316F32-Y303 WeakPolarHBondContact CE1-OH 3.28Å; I45-Y303 HydrophobicContact CG1-CE1 4.33Å; I45-Y303 WeakPolarHBondContact O-CE1 3.11Å; I45-Y303 PolarHBondContact O-OH 2.78Å; I45-Y303 VanDerWaalsContact O-OH 3.04Å; H291-Y303 AromaticContact ND1-CD1 3.75Å; H291-Y303 AromaticContact ND1-CE1 3.91Å; L292-Y303 CarbonylContact O-C 3.59Å; L292-Y303 WeakPolarHBondContact O-CA 3.34Å; L293-Y303 HydrophobicContact CD2-CD1 3.54Å; L293-Y303 HydrophobicContact CD2-CD2 3.77Å; L293-Y303 HydrophobicContact CD2-CE1 3.5Å; L293-Y303 HydrophobicContact CD2-CE2 3.7Å; L293-Y303 HydrophobicContact CD2-CG 3.66Å; I301-Y303 HydrophobicContact CG2-CE2 4.28Å; Y303-P312 CarbonylContact O-C 3.51Å; Y303-P312 VanDerWaalsContact O-CA 3.24Å; Y303-P312 WeakPolarHBondContact O-CA 3.4Å; Y303-P312 VanDerWaalsContact O-CB 3.27Å; Y303-P312 WeakPolarHBondContact O-CB 3.45Å; Y303-I313 PolarHBondContact O-N 3.48Å; Y303-R314 HydrophobicContact CD2-CB 4.05Å; Y303-R314 HydrophobicContact CD2-CG 3.76Å; Y303-R314 HydrophobicContact CE2-CG 4.24Å; Y303-R314 HydrophobicContact CG-CB 4.11Å; Y303-R314 HydrophobicContact CG-CG 4.28Å; Y303-R314 PolarHBondContact N-O 3.39Å; Y303-I316 HydrophobicContact CE2-CD1 3.62Å; Y303-I316 HydrophobicContact CE2-CG1 3.99Å
304L98.4Very high96.3Very high7 Ų750 Ų504%0.03724%0.244CC..  trans-74.8135.7-171.7-53.7178.8000111V258 F272 M274 L292 N302V258-L304 HydrophobicContact CB-CD1 3.94Å; V258-L304 HydrophobicContact CG1-CD1 3.59Å; V258-L304 HydrophobicContact CG2-CD1 4.27Å; F272-L304 HydrophobicContact CB-CD2 4.46Å; F272-L304 HydrophobicContact CD1-CB 4.06Å; F272-L304 HydrophobicContact CD1-CD2 4.4Å; F272-L304 HydrophobicContact CD2-CD1 3.93Å; F272-L304 HydrophobicContact CE1-CB 3.86Å; F272-L304 HydrophobicContact CE2-CD1 4.08Å; F272-L304 HydrophobicContact CG-CB 4.49Å; F272-L304 HydrophobicContact CG-CD1 4.21Å; F272-L304 HydrophobicContact CG-CD2 4.33Å; F272-L304 HydrophobicContact CZ-CB 4.1Å; F272-L304 HydrophobicContact CZ-CD1 4.5Å; M274-L304 HydrophobicContact CE-CD2 4.12Å; M274-L304 HydrophobicContact SD-CD2 3.92Å; L292-L304 HydrophobicContact CB-CB 3.96Å; L292-L304 HydrophobicContact CB-CD1 4.26Å; L292-L304 HydrophobicContact CB-CG 4.37Å; L292-L304 PolarHBondContact O-N 3.04Å; N302-L304 HydrophobicContact CB-CD2 4.23Å
305D96.6Very high96.2Very high37 Ų3752.1 Ų52.120%0.19826%0.258CS..  trans-99.6106.6175.2-171.6-6000110.5F272 N307 N308 I313F272-D305 WeakPolarHBondContact CE1-O 3.46Å; D305-N307 PolarHBondContact O-N 2.93Å; D305-N307 VanDerWaalsContact O-N 3.09Å; D305-N307 WeakPolarHBondContact OD1-CB 3.31Å; D305-N307 PolarHBondContact OD1-N 2.76Å; D305-N307 PolarHBondContact OD1-ND2 3.44Å; D305-N308 HydrophobicContact CB-CB 4.13Å; D305-N308 CarbonylContact O-C 3.51Å; D305-N308 PolarHBondContact O-N 3.47Å; D305-N308 WeakPolarHBondContact OD2-CB 3.39Å; D305-I313 HydrophobicContact CB-CD1 4.34Å; D305-I313 HydrophobicContact CB-CG1 3.53Å
306K93.5Very high96.1Very high80 Ų8052.5 Ų52.535%0.34826%0.259SS..THydrogen-bonded Turntrans-56.5-27.5176.5-62.6-178.7-175.11750112.7L260 W287 L292L260-K306 HydrophobicContact CD2-CD 4.25Å; L260-K306 HydrophobicContact CD2-CG 4.35Å; W287-K306 VanDerWaalsContact CZ2-NZ 3.28Å; L292-K306 HydrophobicContact CD2-CD 4.43Å; L292-K306 VanDerWaalsContact CD2-CE 3.46Å; L292-K306 HydrophobicContact CD2-CG 4.13Å
307N93.8Very high95.9Very high153 Ų15354.5 Ų54.582%0.81827%0.268SS*.THydrogen-bonded Turntrans-87.3-14.9-179.6-52.7-57.6000112.5D305D305-N307 PolarHBondContact O-N 2.93Å; D305-N307 VanDerWaalsContact O-N 3.09Å; D305-N307 WeakPolarHBondContact OD1-CB 3.31Å; D305-N307 PolarHBondContact OD1-N 2.76Å; D305-N307 PolarHBondContact OD1-ND2 3.44Å
308N94.6Very high95.8Very high69 Ų6953.3 Ų53.337%0.36926%0.263SS..  trans-139.882.9178.1-166.9-10.6000111.5D305 D310 R311D305-N308 HydrophobicContact CB-CB 4.13Å; D305-N308 CarbonylContact O-C 3.51Å; D305-N308 PolarHBondContact O-N 3.47Å; D305-N308 WeakPolarHBondContact OD2-CB 3.39Å; N308-D310 PolarHBondContact O-N 2.72Å; N308-D310 VanDerWaalsContact O-N 3.09Å; N308-R311 PolarHBondContact O-N 2.56Å; N308-R311 VanDerWaalsContact O-N 3.14Å
309P94Very high95.8Very high40 Ų4051.8 Ų51.826%0.2625%0.253SS..THydrogen-bonded Turntrans-65-18.1-172-23.135.1000115.1T270 T271 F272 N273T270-P309 HydrophobicContact CG2-CB 3.72Å; T270-P309 HydrophobicContact CG2-CG 3.44Å; T270-P309 VanDerWaalsContact CG2-CG 3.44Å; T271-P309 VanDerWaalsContact O-CB 3.3Å; T271-P309 WeakPolarHBondContact O-CB 3.46Å; F272-P309 VanDerWaalsContact CA-O 3.24Å; F272-P309 WeakPolarHBondContact CA-O 3.47Å; F272-P309 HydrophobicContact CD1-CB 4.12Å; F272-P309 HydrophobicContact CE1-CB 4.48Å; N273-P309 PolarHBondContact N-O 2.67Å
310D92.3Very high95.8Very high110 Ų11052.8 Ų52.859%0.58826%0.258SS*.THydrogen-bonded Turntrans-91.3-6.1-179-62.2-47.4000113N273 N308N273-D310 PolarHBondContact ND2-OD1 3.06Å; N308-D310 PolarHBondContact O-N 2.72Å; N308-D310 VanDerWaalsContact O-N 3.09Å
311R92.8Very high95.7Very high184 Ų18454.4 Ų54.469%0.69427%0.267SS*.SBendtrans-145120.2-179.7-174.3173.3171.5176.6-1.7112.4N308N308-R311 PolarHBondContact O-N 2.56Å; N308-R311 VanDerWaalsContact O-N 3.14Å
312P95.8Very high95.5Very high30 Ų3055.4 Ų55.420%0.19527%0.274CS..  trans-58.1147.8171.2-24.635.2000112.5M274 N302 Y303 R314M274-P312 HydrophobicContact CE-CG 3.95Å; N302-P312 HydrophobicContact CB-CB 4.22Å; N302-P312 HydrophobicContact CB-CG 4.03Å; Y303-P312 CarbonylContact O-C 3.51Å; Y303-P312 VanDerWaalsContact O-CA 3.24Å; Y303-P312 WeakPolarHBondContact O-CA 3.4Å; Y303-P312 VanDerWaalsContact O-CB 3.27Å; Y303-P312 WeakPolarHBondContact O-CB 3.45Å; P312-R314 PolarHBondContact O-N 2.91Å
313I96Very high95.5Very high115 Ų11555.1 Ų55.159%0.5927%0.272SS*.SBendtrans-54.5-41.8167.9-55177.1000109.5Y303 D305Y303-I313 PolarHBondContact O-N 3.48Å; D305-I313 HydrophobicContact CB-CD1 4.34Å; D305-I313 HydrophobicContact CB-CG1 3.53Å
314R95Very high95.5Very high89 Ų8956.5 Ų56.534%0.33628%0.279SS..EExtended strand (participates in β ladder)trans-153.9142.9-175.9157.3-177.4-68.7165.4-4.5109.2E46 Y303 P312 I316E46-R314 PolarHBondContact O-NH1 3.4Å; Y303-R314 HydrophobicContact CD2-CB 4.05Å; Y303-R314 HydrophobicContact CD2-CG 3.76Å; Y303-R314 HydrophobicContact CE2-CG 4.24Å; Y303-R314 HydrophobicContact CG-CB 4.11Å; Y303-R314 HydrophobicContact CG-CG 4.28Å; Y303-R314 PolarHBondContact N-O 3.39Å; P312-R314 PolarHBondContact O-N 2.91Å; R314-I316 HydrophobicContact CG-CG1 4.3Å
315T96.3Very high95.4Very high46 Ų4656.2 Ų56.228%0.28228%0.278SS..EExtended strand (participates in β ladder)trans-123.4119.8166-65.10000108.6Y300 I301 N302 K317Y300-T315 HydrophobicContact CD2-CG2 3.98Å; Y300-T315 HydrophobicContact CG-CG2 4.12Å; I301-T315 CarbonylContact O-C 3.57Å; I301-T315 WeakPolarHBondContact O-CA 3.4Å; N302-T315 VanDerWaalsContact OD1-CG2 3.22Å; N302-T315 WeakPolarHBondContact OD1-CG2 3.15Å; N302-T315 PolarHBondContact OD1-OG1 2.52Å; T315-K317 HydrophobicContact CG2-CG 4.2Å
316I96.3Very high95.5Very high8 Ų854.9 Ų54.94%0.04127%0.27CS..EExtended strand (participates in β ladder)trans-83.9120.3173.1-47.8164.4000108.5L12 F32 P48 Y300 I301 Y303 R314L12-I316 HydrophobicContact CD2-CG2 4.26Å; F32-I316 HydrophobicContact CZ-CD1 4.34Å; P48-I316 HydrophobicContact CB-CD1 3.33Å; P48-I316 HydrophobicContact CB-CG1 4.13Å; P48-I316 HydrophobicContact CG-CD1 3.62Å; P48-I316 HydrophobicContact CG-CG1 3.92Å; Y300-I316 WeakPolarHBondContact CA-O 3.4Å; I301-I316 HydrophobicContact CB-CB 4.24Å; I301-I316 HydrophobicContact CB-CD1 4.07Å; I301-I316 HydrophobicContact CB-CG1 4.46Å; I301-I316 HydrophobicContact CD1-CD1 4.23Å; I301-I316 HydrophobicContact CG2-CD1 4.16Å; I301-I316 PolarHBondContact N-O 3.15Å; I301-I316 PolarHBondContact O-N 3.27Å; Y303-I316 HydrophobicContact CE2-CD1 3.62Å; Y303-I316 HydrophobicContact CE2-CG1 3.99Å; R314-I316 HydrophobicContact CG-CG1 4.3Å
317K95.2Very high95.7Very high47 Ų4752.1 Ų52.120%0.20426%0.26CS..  trans-100.1-171.4174-59.7-170.5-172.5172.30110Y300 T315 N356 D357Y300-K317 HydrophobicContact CD1-CB 4.27Å; Y300-K317 HydrophobicContact CD1-CG 4.08Å; Y300-K317 HydrophobicContact CD2-CG 4.23Å; Y300-K317 HydrophobicContact CE1-CB 3.89Å; Y300-K317 HydrophobicContact CE1-CD 4.28Å; Y300-K317 HydrophobicContact CE1-CG 3.81Å; Y300-K317 HydrophobicContact CE2-CD 3.94Å; Y300-K317 HydrophobicContact CE2-CG 3.96Å; Y300-K317 HydrophobicContact CG-CG 4.29Å; T315-K317 HydrophobicContact CG2-CG 4.2Å; K317-N356 PolarHBondContact O-ND2 3.45Å; K317-D357 WeakPolarHBondContact CD-OD1 3.5Å; K317-D357 VanDerWaalsContact CE-OD1 3.26Å; K317-D357 WeakPolarHBondContact CE-OD1 3.44Å; K317-D357 IonicContact NZ-OD1 3.1Å; K317-D357 PolarHBondContact NZ-OD1 3.34Å
318G95.3Very high95.9Very high7 Ų746.1 Ų46.17%0.07223%0.229CC..  trans135.9-161.3-175.300000112.5N347G318-N347 VanDerWaalsContact CA-CG 3.48Å; G318-N347 VanDerWaalsContact CA-OD1 3.28Å; G318-N347 WeakPolarHBondContact CA-OD1 3.29Å; G318-N347 PolarHBondContact N-OD1 2.86Å; G318-N347 PolarHBondContact O-ND2 2.76Å
319H96.9Very high95.9Very high2 Ų244.5 Ų44.51%0.00922%0.219CC..  trans-107.8134-173.4-66-68.1000111.4L12 I323 S339 S341 H345 N347 W349 A596L12-H319 PolarHBondContact N-O 2.99Å; H319-I323 HydrophobicContact CB-CD1 4.26Å; H319-I323 HydrophobicContact CB-CG1 4.04Å; H319-I323 VanDerWaalsContact CD2-CD1 3.48Å; H319-I323 WeakPolarHBondContact CD2-CD1 3.41Å; H319-S339 PolarHBondContact CD2-OG 2.74Å; H319-S339 PolarHBondContact CE1-O 3.04Å; H319-S339 PolarHBondContact NE2-O 2.84Å; H319-S339 PolarHBondContact NE2-OG 3.41Å; H319-S341 WeakPolarHBondContact ND1-CB 3.26Å; H319-S341 PolarHBondContact ND1-OG 3.18Å; H319-H345 PolarHBondContact CE1-O 3.09Å; H319-N347 PolarHBondContact CE1-ND2 2.85Å; H319-N347 PolarHBondContact ND1-ND2 3Å; H319-N347 PolarHBondContact NE2-ND2 3.26Å; H319-W349 AromaticContact CD2-CZ2 3.96Å; H319-A596 HydrophobicContact CB-CB 4.13Å
320T95.5Very high95.8Very high20 Ų2048.7 Ų48.712%0.12323%0.233CC..SBendtrans-99.5-13.2167.864.70000112.4L12 P13 N36 S298L12-T320 HydrophobicContact CB-CG2 3.66Å; L12-T320 HydrophobicContact CD1-CG2 4.43Å; P13-T320 WeakPolarHBondContact O-CG2 3.09Å; N36-T320 PolarHBondContact ND2-O 3.38Å; S298-T320 WeakPolarHBondContact O-CG2 3.43Å
321K95.8Very high95.4Very high85 Ų8544.4 Ų44.437%0.3722%0.215SC..SBendtrans-119.1162.7-176.9-59.2-61.6-176.61740111.2I323 D343 A596K321-I323 PolarHBondContact O-N 3.28Å; K321-D343 HydrophobicContact CG-CB 4.2Å; K321-D343 WeakPolarHBondContact CG-OD2 3.48Å; K321-A596 WeakPolarHBondContact O-CB 3.31Å
322S95.9Very high94.9Very high22 Ų2243 Ų4315%0.15422%0.221CC..  trans-44.2127.2176.6176.80000112.4Q324 S341 H342 H594S322-Q324 PolarHBondContact OG-NE2 2.84Å; S322-S341 CarbonylContact O-C 3.57Å; S322-S341 VanDerWaalsContact O-CA 3.26Å; S322-S341 WeakPolarHBondContact O-CA 3.39Å; S322-S341 WeakPolarHBondContact O-CB 3.45Å; S322-H342 PolarHBondContact O-N 2.92Å; S322-H594 VanDerWaalsContact OG-CA 3.28Å; S322-H594 WeakPolarHBondContact OG-CA 3.18Å; S322-H594 WeakPolarHBondContact OG-CB 3.37Å; S322-H594 PolarHBondContact OG-CD2 3.38Å
323I98.1Very high94.4Very high0 Ų045.8 Ų45.80%026%0.255CS..EExtended strand (participates in β ladder)trans-84.7131.1171.4-60.4164.9000107.9H319 K321 G340 S579 T592 S593 A596 V598H319-I323 HydrophobicContact CB-CD1 4.26Å; H319-I323 HydrophobicContact CB-CG1 4.04Å; H319-I323 VanDerWaalsContact CD2-CD1 3.48Å; H319-I323 WeakPolarHBondContact CD2-CD1 3.41Å; K321-I323 PolarHBondContact O-N 3.28Å; I323-G340 WeakPolarHBondContact CG2-O 3.39Å; I323-S579 WeakPolarHBondContact O-CB 3.24Å; I323-S579 PolarHBondContact O-OG 3.44Å; I323-T592 HydrophobicContact CB-CG2 4.15Å; I323-T592 WeakPolarHBondContact CB-OG1 3.21Å; I323-T592 WeakPolarHBondContact CD1-OG1 3.25Å; I323-T592 HydrophobicContact CG2-CG2 3.53Å; I323-T592 WeakPolarHBondContact CG2-OG1 3.4Å; I323-S593 PolarHBondContact N-O 3.15Å; I323-A596 VanDerWaalsContact CD1-C 3.5Å; I323-V598 HydrophobicContact CD1-CG2 3.86Å
324Q97.1Very high94.2Very high35 Ų3546.2 Ų46.216%0.16425%0.249CC..EExtended strand (participates in β ladder)trans-107.3-34.7-170.8-61.6-63.9-16.800112.1S322 G340 H342 Q367 V368S322-Q324 PolarHBondContact OG-NE2 2.84Å; Q324-G340 PolarHBondContact N-O 3.15Å; Q324-H342 HydrophobicContact CG-CB 4.25Å; Q324-Q367 HydrophobicContact CB-CG 4.39Å; Q324-Q367 HydrophobicContact CG-CG 3.91Å; Q324-V368 VanDerWaalsContact CB-O 3.29Å; Q324-V368 WeakPolarHBondContact CB-O 3.41Å
325C97.6Very high94.3Very high2 Ų243.2 Ų43.21%0.01424%0.242CC..EExtended strand (participates in β ladder)trans-145.1156.7177.956.80000111.3S339 G340 V368 M371C325-S339 WeakPolarHBondContact O-CA 3.29Å; C325-G340 PolarHBondContact N-O 3.34Å; C325-G340 PolarHBondContact O-N 3.34Å; C325-V368 PolarHBondContact SG-O 2.96Å; C325-M371 HydrophobicContact CB-CG 4.4Å; C325-M371 WeakPolarHBondContact SG-CE 3.35Å
326L97.9Very high94.3Very high9 Ų942.7 Ų42.75%0.04724%0.235CC..EExtended strand (participates in β ladder)trans-141.5159.6171.377.985.3000110.8Y338 S580 A582 V590 T592L326-Y338 CarbonylContact C-O 3.5Å; L326-Y338 WeakPolarHBondContact CA-O 3.5Å; L326-Y338 WeakPolarHBondContact CB-O 3.27Å; L326-S580 PolarHBondContact N-OG 3.18Å; L326-S580 VanDerWaalsContact N-OG 3.1Å; L326-A582 HydrophobicContact CD1-CB 3.26Å; L326-V590 HydrophobicContact CD1-CG1 4.5Å; L326-V590 HydrophobicContact CD2-CG1 4.13Å; L326-T592 HydrophobicContact CB-CG2 4.32Å; L326-T592 HydrophobicContact CD2-CG2 3.6Å; L326-T592 HydrophobicContact CG-CG2 4.34Å
327T97.8Very high94.4Very high22 Ų2242.3 Ų42.314%0.13523%0.233CC..EExtended strand (participates in β ladder)trans-143.7162.1164.4-166.70000110.1Y338 M371 V373 L379T327-Y338 HydrophobicContact CG2-CD2 4.43Å; T327-Y338 PolarHBondContact N-O 3.25Å; T327-Y338 PolarHBondContact O-N 2.96Å; T327-M371 HydrophobicContact CG2-CG 3.89Å; T327-M371 HydrophobicContact CG2-SD 3.89Å; T327-V373 HydrophobicContact CG2-CG2 4.01Å; T327-L379 HydrophobicContact CG2-CD1 3.61Å
328V97.3Very high94.5Very high26 Ų2640.4 Ų40.416%0.15822%0.224CC..EExtended strand (participates in β ladder)trans-119.9138.8176173.30000108.9Y336 I337 A582 I584 V590V328-Y336 WeakPolarHBondContact CA-O 3.39Å; V328-I337 HydrophobicContact CG2-CG1 3.82Å; V328-A582 HydrophobicContact CB-CB 4.34Å; V328-A582 HydrophobicContact CG2-CB 3.84Å; V328-I584 HydrophobicContact CG1-CG1 4.09Å; V328-I584 HydrophobicContact CG2-CG1 4.2Å; V328-V590 HydrophobicContact CG2-CG2 4.21Å
329H95.5Very high94.6Very high35 Ų3540 Ų4016%0.16222%0.221CC..EExtended strand (participates in β ladder)trans-142.2141.4176.2177.175.6000111Y336 Y338 V373 N377 L393H329-Y336 PolarHBondContact N-O 3.17Å; H329-Y336 PolarHBondContact O-N 3.17Å; H329-Y338 HydrophobicContact CB-CE2 4.06Å; H329-V373 HydrophobicContact CB-CB 4.41Å; H329-V373 HydrophobicContact CB-CG2 3.82Å; H329-N377 PolarHBondContact CE1-OD1 3.38Å; H329-N377 PolarHBondContact NE2-OD1 3.04Å; H329-L393 HydrophobicContact CB-CD1 4.39Å; H329-L393 VanDerWaalsContact CD2-CD1 3.46Å; H329-L393 WeakPolarHBondContact CD2-CD1 3.4Å
330K91.7Very high94.7Very high129 Ų12940 Ų4056%0.56122%0.221SC*.EExtended strand (participates in β ladder)trans-96.8115.8175.8-72.5-178-179.8174.50109.6R334 S335 I584K330-R334 CarbonylContact C-O 3.54Å; K330-R334 VanDerWaalsContact CA-O 3.26Å; K330-R334 WeakPolarHBondContact CA-O 3.26Å; K330-S335 WeakPolarHBondContact CE-OG 3.3Å; K330-I584 VanDerWaalsContact CE-O 3.27Å; K330-I584 WeakPolarHBondContact CE-O 3.48Å; K330-I584 PolarHBondContact NZ-O 3.32Å
331G83.7Confident94.8Very high20 Ų2039 Ų3921%0.20622%0.215CC..EExtended strand (participates in β ladder)trans-133.9141176.900000110.3G333 R334G331-G333 PolarHBondContact O-N 2.88Å; G331-G333 VanDerWaalsContact O-N 3.14Å; G331-R334 PolarHBondContact N-O 2.85Å; G331-R334 PolarHBondContact O-N 2.78Å
332D81.9Confident94.8Very high155 Ų15539.1 Ų39.183%0.82922%0.217SC*.THydrogen-bonded Turntrans54.333.4179-54.9-34.5000114.3R334D332-R334 PolarHBondContact O-N 3.47Å
333G85.8Confident94.8Very high87 Ų8740.4 Ų40.490%0.89722%0.222SC*.THydrogen-bonded Turntrans75.74.2-17800000114.8G331G331-G333 PolarHBondContact O-N 2.88Å; G331-G333 VanDerWaalsContact O-N 3.14Å
334R92.5Very high94.7Very high125 Ų12540.5 Ų40.547%0.47222%0.222SC..EExtended strand (participates in β ladder)trans-116.5152.3178.8-59.6-173.4-173.8-171.73.1111.4K330 G331 D332 Y336 D350K330-R334 CarbonylContact C-O 3.54Å; K330-R334 VanDerWaalsContact CA-O 3.26Å; K330-R334 WeakPolarHBondContact CA-O 3.26Å; G331-R334 PolarHBondContact N-O 2.85Å; G331-R334 PolarHBondContact O-N 2.78Å; D332-R334 PolarHBondContact O-N 3.47Å; R334-Y336 HydrophobicContact CB-CE2 3.9Å; R334-D350 WeakPolarHBondContact CD-OD2 3.32Å; R334-D350 IonicContact NH1-OD2 2.77Å; R334-D350 PolarHBondContact NH1-OD2 2.71Å
335S95.7Very high94.6Very high26 Ų2643.7 Ų43.718%0.18224%0.237CC..EExtended strand (participates in β ladder)trans-92.9127.3172.7-61.10000109.5K330 A351 I584K330-S335 WeakPolarHBondContact CE-OG 3.3Å; S335-A351 WeakPolarHBondContact O-CB 3.45Å; S335-A351 PolarHBondContact O-N 3.14Å; S335-I584 WeakPolarHBondContact OG-CG2 3.15Å
336Y96.6Very high94.5Very high34 Ų3443.7 Ų43.713%0.13324%0.237CC..EExtended strand (participates in β ladder)trans-113.2136.1173.5-69.6-79.5000110.2V328 H329 R334 W349 D350V328-Y336 WeakPolarHBondContact CA-O 3.39Å; H329-Y336 PolarHBondContact N-O 3.17Å; H329-Y336 PolarHBondContact O-N 3.17Å; R334-Y336 HydrophobicContact CB-CE2 3.9Å; Y336-W349 CarbonylContact C-O 3.59Å; Y336-W349 VanDerWaalsContact CA-O 3.31Å; Y336-W349 WeakPolarHBondContact CA-O 3.31Å; Y336-D350 HydrophobicContact CD1-CB 4.32Å; Y336-D350 HydrophobicContact CE1-CB 3.91Å
337I97.9Very high94.5Very high0 Ų043.3 Ų43.30%024%0.235CC..EExtended strand (participates in β ladder)trans-96.4132.2167.8-63.5149.7000107.3F9 V328 Y348 W349 A351 I584 V590 V598 Q600F9-I337 HydrophobicContact CD2-CD1 4.35Å; F9-I337 HydrophobicContact CE2-CD1 3.7Å; V328-I337 HydrophobicContact CG2-CG1 3.82Å; I337-Y348 CarbonylContact O-C 3.58Å; I337-Y348 VanDerWaalsContact O-CA 3.22Å; I337-Y348 WeakPolarHBondContact O-CA 3.14Å; I337-W349 HydrophobicContact CB-CB 4.3Å; I337-W349 PolarHBondContact N-O 3.14Å; I337-W349 VanDerWaalsContact O-CD1 3.31Å; I337-W349 PolarHBondContact O-N 3.18Å; I337-A351 HydrophobicContact CD1-CB 3.96Å; I337-A351 HydrophobicContact CG1-CB 4.31Å; I337-I584 HydrophobicContact CD1-CD1 4.31Å; I337-V590 HydrophobicContact CD1-CG1 3.9Å; I337-V590 HydrophobicContact CD1-CG2 3.96Å; I337-V590 HydrophobicContact CG1-CG1 4.19Å; I337-V590 HydrophobicContact CG1-CG2 4.15Å; I337-V590 HydrophobicContact CG2-CG1 4.23Å; I337-V598 HydrophobicContact CD1-CG1 4.41Å; I337-V598 HydrophobicContact CG2-CG1 4.19Å; I337-Q600 HydrophobicContact CD1-CG 4.4Å; I337-Q600 VanDerWaalsContact CD1-NE2 3.35Å
338Y98.1Very high94.4Very high7 Ų743 Ų433%0.02723%0.231CC..EExtended strand (participates in β ladder)trans-111132.9171.1-62.4-92000107.9L326 T327 H329 N347 Y348 F359 L379 L393L326-Y338 CarbonylContact C-O 3.5Å; L326-Y338 WeakPolarHBondContact CA-O 3.5Å; L326-Y338 WeakPolarHBondContact CB-O 3.27Å; T327-Y338 HydrophobicContact CG2-CD2 4.43Å; T327-Y338 PolarHBondContact N-O 3.25Å; T327-Y338 PolarHBondContact O-N 2.96Å; H329-Y338 HydrophobicContact CB-CE2 4.06Å; Y338-N347 WeakPolarHBondContact CA-O 3.32Å; Y338-Y348 VanDerWaalsContact CD1-CB 3.49Å; Y338-Y348 VanDerWaalsContact CE1-CB 3.41Å; Y338-Y348 HydrophobicContact CE1-CD1 4.5Å; Y338-Y348 HydrophobicContact CE1-CG 4.13Å; Y338-F359 HydrophobicContact CD1-CE2 4.14Å; Y338-F359 HydrophobicContact CD1-CZ 4.01Å; Y338-F359 HydrophobicContact CE1-CE2 4.38Å; Y338-F359 AromaticContact CE1-CZ 3.84Å; Y338-F359 HydrophobicContact CE1-CZ 3.84Å; Y338-L379 HydrophobicContact CD1-CD2 3.92Å; Y338-L379 HydrophobicContact CG-CD1 4.43Å; Y338-L379 HydrophobicContact CG-CD2 4.19Å; Y338-L393 HydrophobicContact CD1-CD2 4.1Å; Y338-L393 HydrophobicContact CE1-CD2 3.37Å; Y338-L393 HydrophobicContact CE2-CD1 4.21Å; Y338-L393 HydrophobicContact CE2-CD2 4.14Å; Y338-L393 WeakPolarHBondContact OH-CD2 3.48Å
339S98.4Very high94.3Very high0 Ų042 Ų420%023%0.225CC..EExtended strand (participates in β ladder)trans-136.6135.5-179.561.10000112H319 C325 I346 N347 W349H319-S339 PolarHBondContact CD2-OG 2.74Å; H319-S339 PolarHBondContact CE1-O 3.04Å; H319-S339 PolarHBondContact NE2-O 2.84Å; H319-S339 PolarHBondContact NE2-OG 3.41Å; C325-S339 WeakPolarHBondContact O-CA 3.29Å; S339-I346 VanDerWaalsContact O-CA 3.32Å; S339-I346 WeakPolarHBondContact O-CA 3.49Å; S339-N347 PolarHBondContact N-O 2.85Å; S339-N347 PolarHBondContact O-N 2.74Å; S339-W349 PolarHBondContact OG-NE1 2.79Å
340G98.1Very high94.2Very high0 Ų040.6 Ų40.60%022%0.218CC..EExtended strand (participates in β ladder)trans-117.7133.8-173.600000111.7I323 Q324 C325 H345 M371I323-G340 WeakPolarHBondContact CG2-O 3.39Å; Q324-G340 PolarHBondContact N-O 3.15Å; C325-G340 PolarHBondContact N-O 3.34Å; C325-G340 PolarHBondContact O-N 3.34Å; G340-H345 WeakPolarHBondContact CA-O 3.5Å; G340-M371 VanDerWaalsContact CA-CE 3.48Å
341S97.3Very high94.4Very high0 Ų034.7 Ų34.70%019%0.194CC..EExtended strand (participates in β ladder)trans-105.2169.9-173.754.80000114H319 S322 D343 G344 H345 V368H319-S341 WeakPolarHBondContact ND1-CB 3.26Å; H319-S341 PolarHBondContact ND1-OG 3.18Å; S322-S341 CarbonylContact O-C 3.57Å; S322-S341 VanDerWaalsContact O-CA 3.26Å; S322-S341 WeakPolarHBondContact O-CA 3.39Å; S322-S341 WeakPolarHBondContact O-CB 3.45Å; S341-D343 VanDerWaalsContact CB-OD1 3.29Å; S341-D343 WeakPolarHBondContact CB-OD1 3.33Å; S341-D343 PolarHBondContact O-N 3.04Å; S341-D343 PolarHBondContact OG-OD1 3.21Å; S341-G344 PolarHBondContact O-N 3.23Å; S341-G344 VanDerWaalsContact O-N 3.17Å; S341-H345 PolarHBondContact N-O 3.21Å; S341-H345 WeakPolarHBondContact OG-CB 3.11Å; S341-H345 PolarHBondContact OG-N 3.03Å; S341-H345 PolarHBondContact OG-O 3.37Å; S341-V368 PolarHBondContact O-N 3.28Å
342H96.8Very high94.9Very high88 Ų8841 Ų4141%0.40722%0.218SC..THydrogen-bonded Turntrans-61.5-22.3177.8-174.973.3000114.2S322 Q324 Q367S322-H342 PolarHBondContact O-N 2.92Å; Q324-H342 HydrophobicContact CG-CB 4.25Å; H342-Q367 PolarHBondContact CE1-OE1 3.21Å; H342-Q367 PolarHBondContact ND1-OE1 3.38Å; H342-Q367 WeakPolarHBondContact O-CA 3.39Å; H342-Q367 WeakPolarHBondContact O-CB 3.18Å; H342-Q367 PolarHBondContact O-N 2.93Å
343D94.6Very high95.4Very high49 Ų4936.4 Ų36.426%0.26220%0.196SC..THydrogen-bonded Turntrans-97.79.6178.457.4-3.7000113.5K321 S341 H345K321-D343 HydrophobicContact CG-CB 4.2Å; K321-D343 WeakPolarHBondContact CG-OD2 3.48Å; S341-D343 VanDerWaalsContact CB-OD1 3.29Å; S341-D343 WeakPolarHBondContact CB-OD1 3.33Å; S341-D343 PolarHBondContact O-N 3.04Å; S341-D343 PolarHBondContact OG-OD1 3.21Å; D343-H345 IonicContact OD1-CD2 2.91Å; D343-H345 IonicContact OD2-CD2 3.15Å
344G95.8Very high95.6Very high1 Ų132.6 Ų32.61%0.0116%0.156CC..SBendtrans87.7-0.9175.300000115.1S341 N366S341-G344 PolarHBondContact O-N 3.23Å; S341-G344 VanDerWaalsContact O-N 3.17Å; G344-N366 WeakPolarHBondContact CA-O 3.32Å; G344-N366 PolarHBondContact N-O 3.2Å
345H95.2Very high95.5Very high103 Ų10332.7 Ų32.748%0.47716%0.162SC..  trans-74.8140.2176.2-75.3-60.9000111.8H319 G340 S341 D343H319-H345 PolarHBondContact CE1-O 3.09Å; G340-H345 WeakPolarHBondContact CA-O 3.5Å; S341-H345 PolarHBondContact N-O 3.21Å; S341-H345 WeakPolarHBondContact OG-CB 3.11Å; S341-H345 PolarHBondContact OG-N 3.03Å; S341-H345 PolarHBondContact OG-O 3.37Å; D343-H345 IonicContact OD1-CD2 2.91Å; D343-H345 IonicContact OD2-CD2 3.15Å
346I97.1Very high95.3Very high1 Ų132.9 Ų32.91%0.00516%0.161CC..EExtended strand (participates in β ladder)trans-120.7124.8171.1-54.7172.4000108S339 F359 V368 L379 T381 Y398S339-I346 VanDerWaalsContact O-CA 3.32Å; S339-I346 WeakPolarHBondContact O-CA 3.49Å; I346-F359 HydrophobicContact CB-CD2 4.08Å; I346-F359 HydrophobicContact CB-CE2 4.25Å; I346-F359 HydrophobicContact CG2-CD2 4.04Å; I346-F359 HydrophobicContact CG2-CE2 3.7Å; I346-V368 HydrophobicContact CD1-CG2 4.43Å; I346-V368 HydrophobicContact CG1-CG2 4.03Å; I346-L379 HydrophobicContact CD1-CD2 4.48Å; I346-L379 HydrophobicContact CG2-CD2 4.08Å; I346-T381 HydrophobicContact CD1-CG2 3.62Å; I346-Y398 WeakPolarHBondContact CB-OH 3.33Å
347N96.3Very high95.2Very high2 Ų234 Ų341%0.01117%0.169CC..EExtended strand (participates in β ladder)trans-111.4148.5171.3-74.4-91.3000109.3G318 H319 Y338 S339 W349 D357G318-N347 VanDerWaalsContact CA-CG 3.48Å; G318-N347 VanDerWaalsContact CA-OD1 3.28Å; G318-N347 WeakPolarHBondContact CA-OD1 3.29Å; G318-N347 PolarHBondContact N-OD1 2.86Å; G318-N347 PolarHBondContact O-ND2 2.76Å; H319-N347 PolarHBondContact CE1-ND2 2.85Å; H319-N347 PolarHBondContact ND1-ND2 3Å; H319-N347 PolarHBondContact NE2-ND2 3.26Å; Y338-N347 WeakPolarHBondContact CA-O 3.32Å; S339-N347 PolarHBondContact N-O 2.85Å; S339-N347 PolarHBondContact O-N 2.74Å; N347-W349 HydrophobicContact CB-CZ2 3.97Å; N347-D357 WeakPolarHBondContact CA-O 3.36Å
348Y95.5Very high94.9Very high15 Ų1534.8 Ų34.86%0.05918%0.175CC..EExtended strand (participates in β ladder)trans-118145.3170.361.4-94.8000110.5I337 Y338 N356 D357 F359 K396I337-Y348 CarbonylContact O-C 3.58Å; I337-Y348 VanDerWaalsContact O-CA 3.22Å; I337-Y348 WeakPolarHBondContact O-CA 3.14Å; Y338-Y348 VanDerWaalsContact CD1-CB 3.49Å; Y338-Y348 VanDerWaalsContact CE1-CB 3.41Å; Y338-Y348 HydrophobicContact CE1-CD1 4.5Å; Y338-Y348 HydrophobicContact CE1-CG 4.13Å; Y348-N356 VanDerWaalsContact O-CA 3.27Å; Y348-N356 WeakPolarHBondContact O-CA 3.21Å; Y348-N356 WeakPolarHBondContact O-CB 3.43Å; Y348-D357 WeakPolarHBondContact CD1-O 3.25Å; Y348-D357 HydrophobicContact CE1-CB 4.14Å; Y348-D357 HydrophobicContact CE2-CB 3.82Å; Y348-D357 PolarHBondContact N-O 3.45Å; Y348-D357 PolarHBondContact O-N 2.97Å; Y348-D357 VanDerWaalsContact O-N 3.1Å; Y348-D357 WeakPolarHBondContact OH-CB 3.23Å; Y348-D357 PolarHBondContact OH-OD2 3.18Å; Y348-F359 HydrophobicContact CD1-CD2 4.47Å; Y348-F359 HydrophobicContact CD1-CE2 4.22Å; Y348-F359 HydrophobicContact CD1-CZ 4.34Å; Y348-K396 HydrophobicContact CE1-CD 4.48Å; Y348-K396 HydrophobicContact CE1-CG 4.39Å; Y348-K396 HydrophobicContact CE2-CD 4.4Å; Y348-K396 WeakPolarHBondContact OH-CD 3.49Å; Y348-K396 PolarHBondContact OH-NZ 2.93Å
349W95.5Very high94.7Very high4 Ų434.9 Ų34.92%0.01518%0.175CC..EExtended strand (participates in β ladder)trans-130.5125.5-171.9-43.877.7000108.2F9 H319 Y336 I337 S339 N347 A351 E355 N356F9-W349 HydrophobicContact CB-CD2 4.33Å; F9-W349 HydrophobicContact CB-CE3 3.71Å; F9-W349 HydrophobicContact CB-CH2 4.47Å; F9-W349 HydrophobicContact CB-CZ3 3.77Å; F9-W349 HydrophobicContact CD2-CB 4.23Å; F9-W349 HydrophobicContact CD2-CD2 4.4Å; F9-W349 HydrophobicContact CD2-CE3 4.29Å; F9-W349 HydrophobicContact CD2-CG 4.36Å; F9-W349 HydrophobicContact CE2-CB 4.3Å; F9-W349 HydrophobicContact CG-CE3 4.03Å; H319-W349 AromaticContact CD2-CZ2 3.96Å; Y336-W349 CarbonylContact C-O 3.59Å; Y336-W349 VanDerWaalsContact CA-O 3.31Å; Y336-W349 WeakPolarHBondContact CA-O 3.31Å; I337-W349 HydrophobicContact CB-CB 4.3Å; I337-W349 PolarHBondContact N-O 3.14Å; I337-W349 VanDerWaalsContact O-CD1 3.31Å; I337-W349 PolarHBondContact O-N 3.18Å; S339-W349 PolarHBondContact OG-NE1 2.79Å; N347-W349 HydrophobicContact CB-CZ2 3.97Å; W349-A351 PolarHBondContact O-N 2.98Å; W349-E355 WeakPolarHBondContact CA-O 3.46Å; W349-N356 HydrophobicContact CD2-CB 3.85Å; W349-N356 HydrophobicContact CE3-CB 3.34Å; W349-N356 HydrophobicContact CG-CB 4.44Å; W349-N356 HydrophobicContact CH2-CB 4.5Å; W349-N356 VanDerWaalsContact CH2-ND2 3.28Å; W349-N356 WeakPolarHBondContact CH2-ND2 3.2Å; W349-N356 HydrophobicContact CZ3-CB 3.74Å; W349-N356 WeakPolarHBondContact CZ3-ND2 3.15Å
350D94.8Very high94.4Very high6 Ų637.8 Ų37.83%0.03220%0.195CC..EExtended strand (participates in β ladder)trans-65.6118.3165.1-179-65.7000107.7R334 Y336 E352 T353 G354 E355R334-D350 WeakPolarHBondContact CD-OD2 3.32Å; R334-D350 IonicContact NH1-OD2 2.77Å; R334-D350 PolarHBondContact NH1-OD2 2.71Å; Y336-D350 HydrophobicContact CD1-CB 4.32Å; Y336-D350 HydrophobicContact CE1-CB 3.91Å; D350-E352 PolarHBondContact O-N 3.45Å; D350-E352 PolarHBondContact OD1-N 3.01Å; D350-E352 VanDerWaalsContact OD1-N 3.12Å; D350-T353 VanDerWaalsContact CB-OG1 3.28Å; D350-T353 WeakPolarHBondContact CB-OG1 3.38Å; D350-T353 PolarHBondContact OD1-N 2.83Å; D350-T353 PolarHBondContact OD1-OG1 3.29Å; D350-G354 VanDerWaalsContact O-CA 3.32Å; D350-G354 WeakPolarHBondContact O-CA 3.49Å; D350-G354 PolarHBondContact O-N 3.2Å; D350-E355 HydrophobicContact CB-CB 4.43Å; D350-E355 PolarHBondContact N-O 2.59Å
351A95.3Very high94Very high5 Ų540.5 Ų40.54%0.04122%0.224CC..THydrogen-bonded Turntrans-71.7-16.3-16800000113.4S335 I337 W349 I584 Q600S335-A351 WeakPolarHBondContact O-CB 3.45Å; S335-A351 PolarHBondContact O-N 3.14Å; I337-A351 HydrophobicContact CD1-CB 3.96Å; I337-A351 HydrophobicContact CG1-CB 4.31Å; W349-A351 PolarHBondContact O-N 2.98Å; A351-I584 HydrophobicContact CB-CD1 3.76Å; A351-Q600 PolarHBondContact O-NE2 3.39Å; A351-Q600 PolarHBondContact O-OE1 2.89Å
352E93.5Very high93.8Very high153 Ų15348.9 Ų48.972%0.71526%0.26SS*.THydrogen-bonded Turntrans-94-46.3179.2-176.2174.9-176.900111.3D350D350-E352 PolarHBondContact O-N 3.45Å; D350-E352 PolarHBondContact OD1-N 3.01Å; D350-E352 VanDerWaalsContact OD1-N 3.12Å
353T92.1Very high93.7Very high59 Ų5945.3 Ų45.336%0.36225%0.247SC..THydrogen-bonded Turntrans-90.8-24.1-173.761.90000113.4A49 D350 E355A49-T353 WeakPolarHBondContact CB-O 3.46Å; D350-T353 VanDerWaalsContact CB-OG1 3.28Å; D350-T353 WeakPolarHBondContact CB-OG1 3.38Å; D350-T353 PolarHBondContact OD1-N 2.83Å; D350-T353 PolarHBondContact OD1-OG1 3.29Å; T353-E355 PolarHBondContact O-N 3.31Å; T353-E355 PolarHBondContact OG1-N 3.14Å
354G90.3Very high93.8Very high6 Ų643.6 Ų43.66%0.06224%0.237CC..  trans72.75-170.200000114.1D350D350-G354 VanDerWaalsContact O-CA 3.32Å; D350-G354 WeakPolarHBondContact O-CA 3.49Å; D350-G354 PolarHBondContact O-N 3.2Å
355E90.3Very high93.8Very high128 Ų12848 Ų4860%0.59827%0.268SS*.  trans-59.7138.7169.6-70.9-168.9159.400109.8W349 D350 T353W349-E355 WeakPolarHBondContact CA-O 3.46Å; D350-E355 HydrophobicContact CB-CB 4.43Å; D350-E355 PolarHBondContact N-O 2.59Å; T353-E355 PolarHBondContact O-N 3.31Å; T353-E355 PolarHBondContact OG1-N 3.14Å
356N92.5Very high93.9Very high30 Ų3046 Ų4616%0.1626%0.261CS..EExtended strand (participates in β ladder)trans-144152.5-17074.4-26.3000112.6K317 Y348 W349K317-N356 PolarHBondContact O-ND2 3.45Å; Y348-N356 VanDerWaalsContact O-CA 3.27Å; Y348-N356 WeakPolarHBondContact O-CA 3.21Å; Y348-N356 WeakPolarHBondContact O-CB 3.43Å; W349-N356 HydrophobicContact CD2-CB 3.85Å; W349-N356 HydrophobicContact CE3-CB 3.34Å; W349-N356 HydrophobicContact CG-CB 4.44Å; W349-N356 HydrophobicContact CH2-CB 4.5Å; W349-N356 VanDerWaalsContact CH2-ND2 3.28Å; W349-N356 WeakPolarHBondContact CH2-ND2 3.2Å; W349-N356 HydrophobicContact CZ3-CB 3.74Å; W349-N356 WeakPolarHBondContact CZ3-ND2 3.15Å
357D93.1Very high93.9Very high56 Ų5647.3 Ų47.330%0.29927%0.267SS..EExtended strand (participates in β ladder)trans-159175.3177.6-163.6-1.1000109.3K317 N347 Y348K317-D357 WeakPolarHBondContact CD-OD1 3.5Å; K317-D357 VanDerWaalsContact CE-OD1 3.26Å; K317-D357 WeakPolarHBondContact CE-OD1 3.44Å; K317-D357 IonicContact NZ-OD1 3.1Å; K317-D357 PolarHBondContact NZ-OD1 3.34Å; N347-D357 WeakPolarHBondContact CA-O 3.36Å; Y348-D357 WeakPolarHBondContact CD1-O 3.25Å; Y348-D357 HydrophobicContact CE1-CB 4.14Å; Y348-D357 HydrophobicContact CE2-CB 3.82Å; Y348-D357 PolarHBondContact N-O 3.45Å; Y348-D357 PolarHBondContact O-N 2.97Å; Y348-D357 VanDerWaalsContact O-N 3.1Å; Y348-D357 WeakPolarHBondContact OH-CB 3.23Å; Y348-D357 PolarHBondContact OH-OD2 3.18Å
358S93.2Very high94Very high18 Ų1847.2 Ų47.213%0.12627%0.266CS..EExtended strand (participates in β ladder)trans-120.9158.3179.767.30000110.3
359F93.3Very high94.1Very high9 Ų947.5 Ų47.54%0.03927%0.27CS..  trans-64.3140.1168.8-64.1-83.4000110.2Y338 I346 Y348 L379 T391 L393 K396 Y398Y338-F359 HydrophobicContact CD1-CE2 4.14Å; Y338-F359 HydrophobicContact CD1-CZ 4.01Å; Y338-F359 HydrophobicContact CE1-CE2 4.38Å; Y338-F359 AromaticContact CE1-CZ 3.84Å; Y338-F359 HydrophobicContact CE1-CZ 3.84Å; I346-F359 HydrophobicContact CB-CD2 4.08Å; I346-F359 HydrophobicContact CB-CE2 4.25Å; I346-F359 HydrophobicContact CG2-CD2 4.04Å; I346-F359 HydrophobicContact CG2-CE2 3.7Å; Y348-F359 HydrophobicContact CD1-CD2 4.47Å; Y348-F359 HydrophobicContact CD1-CE2 4.22Å; Y348-F359 HydrophobicContact CD1-CZ 4.34Å; F359-L379 HydrophobicContact CE2-CD2 4.01Å; F359-L379 HydrophobicContact CZ-CD2 4.1Å; F359-T391 HydrophobicContact CD1-CG2 3.39Å; F359-T391 HydrophobicContact CE1-CG2 3.41Å; F359-T391 VanDerWaalsContact CE1-CG2 3.41Å; F359-T391 HydrophobicContact CG-CG2 4Å; F359-T391 HydrophobicContact CZ-CG2 4.01Å; F359-L393 HydrophobicContact CE1-CD2 4.46Å; F359-L393 HydrophobicContact CZ-CD2 4.02Å; F359-K396 WeakPolarHBondContact CA-O 3.31Å; F359-Y398 HydrophobicContact CB-CD1 4.26Å; F359-Y398 HydrophobicContact CB-CD2 3.79Å; F359-Y398 HydrophobicContact CB-CE1 3.88Å; F359-Y398 HydrophobicContact CB-CE2 3.38Å; F359-Y398 HydrophobicContact CB-CG 4.23Å; F359-Y398 VanDerWaalsContact CB-CZ 3.42Å; F359-Y398 HydrophobicContact CD2-CE1 4.25Å; F359-Y398 HydrophobicContact CG-CE1 4.11Å; F359-Y398 HydrophobicContact CG-CE2 4.4Å; F359-Y398 AromaticContact CG-CZ 3.98Å
360S92Very high94.2Very high60 Ų6049.7 Ų49.742%0.4228%0.28SS..BIsolated β-bridgetrans-81.5158.1174.159.40000111.4K396 E397 Y398S360-K396 PolarHBondContact N-O 2.82Å; S360-K396 VanDerWaalsContact N-O 3.1Å; S360-K396 PolarHBondContact OG-O 2.94Å; S360-E397 WeakPolarHBondContact OG-CB 3.41Å; S360-E397 WeakPolarHBondContact OG-CG 3.48Å; S360-Y398 WeakPolarHBondContact O-CD2 3.37Å; S360-Y398 PolarHBondContact O-N 3.43Å
361G90.5Very high94.4Very high58 Ų5849.9 Ų49.960%0.59828%0.281SS*.SBendtrans85.2-167.1-179.300000114.3G363G361-G363 PolarHBondContact O-N 3.44Å
362K91.7Very high94.4Very high176 Ų17652.6 Ų52.677%0.76529%0.293SS*.  trans-92.598.9-172.9-169.6177.7179.6-178.90111.8R389K362-R389 PolarHBondContact O-NH1 3.47Å; K362-R389 PolarHBondContact O-NH2 2.75Å; K362-R389 VanDerWaalsContact O-NH2 3.15Å
363G94.8Very high94.6Very high12 Ų1246.2 Ų46.212%0.12426%0.264CS..  trans-76.2-154.6174.300000114.1G361 R389 Y398G361-G363 PolarHBondContact O-N 3.44Å; G363-R389 PolarHBondContact O-NH2 2.78Å; G363-Y398 VanDerWaalsContact CA-CD2 3.4Å; G363-Y398 VanDerWaalsContact N-CD2 3.25Å
364H97.1Very high94.7Very high13 Ų1344.6 Ų44.66%0.0625%0.253CS..  trans-64.9151.2173.5-73.7-66.1000111.4V368 T381 S383 D385 T387 R389H364-V368 HydrophobicContact CB-CG2 4.4Å; H364-T381 PolarHBondContact CD2-OG1 3Å; H364-T381 PolarHBondContact NE2-OG1 3.36Å; H364-S383 VanDerWaalsContact CE1-CB 3.41Å; H364-S383 WeakPolarHBondContact CE1-CB 3.31Å; H364-S383 WeakPolarHBondContact ND1-CB 3.48Å; H364-D385 WeakPolarHBondContact CA-OD2 3.44Å; H364-D385 WeakPolarHBondContact CB-OD2 3.2Å; H364-D385 IonicContact CE1-OD1 3.64Å; H364-D385 IonicContact CG-OD2 3.88Å; H364-D385 IonicContact ND1-OD1 2.66Å; H364-D385 PolarHBondContact ND1-OD1 3.23Å; H364-D385 VanDerWaalsContact ND1-OD1 3.15Å; H364-D385 IonicContact ND1-OD2 3.77Å; H364-D385 PolarHBondContact ND1-OD2 2.9Å; H364-T387 PolarHBondContact CE1-OG1 2.85Å; H364-T387 PolarHBondContact ND1-OG1 2.91Å; H364-T387 VanDerWaalsContact ND1-OG1 3.15Å; H364-R389 VanDerWaalsContact CE1-CD 3.44Å; H364-R389 WeakPolarHBondContact CE1-CD 3.17Å
365S95.8Very high94.9Very high95 Ų9549.7 Ų49.766%0.66428%0.276SS*.SBendtrans-106.11.8177.855.20000114D385S365-D385 PolarHBondContact N-OD2 3.17Å
366N97.4Very high95Very high60 Ų6046.6 Ų46.632%0.32127%0.272SS..SBendtrans-149.8175.2-178.3-154.8-11.5000109.6G344 V368 S383 M384 D385G344-N366 WeakPolarHBondContact CA-O 3.32Å; G344-N366 PolarHBondContact N-O 3.2Å; N366-V368 PolarHBondContact O-N 2.96Å; N366-S383 PolarHBondContact O-OG 3.47Å; N366-M384 HydrophobicContact CB-CB 4.12Å; N366-M384 PolarHBondContact ND2-O 3.03Å; N366-D385 HydrophobicContact CB-CB 3.88Å
367Q97.9Very high95Very high28 Ų2848.8 Ų48.813%0.13128%0.284CS..  trans-42.6125.5-175.9163.6163.2-29.600113.4Q324 H342 S369 S383 M384Q324-Q367 HydrophobicContact CB-CG 4.39Å; Q324-Q367 HydrophobicContact CG-CG 3.91Å; H342-Q367 PolarHBondContact CE1-OE1 3.21Å; H342-Q367 PolarHBondContact ND1-OE1 3.38Å; H342-Q367 WeakPolarHBondContact O-CA 3.39Å; H342-Q367 WeakPolarHBondContact O-CB 3.18Å; H342-Q367 PolarHBondContact O-N 2.93Å; Q367-S369 PolarHBondContact O-N 2.88Å; Q367-S383 CarbonylContact O-C 3.54Å; Q367-S383 WeakPolarHBondContact O-CA 3.32Å; Q367-S383 VanDerWaalsContact O-CB 3.3Å; Q367-S383 WeakPolarHBondContact O-CB 3.43Å; Q367-S383 PolarHBondContact O-OG 2.99Å; Q367-M384 HydrophobicContact CB-CB 4.32Å; Q367-M384 HydrophobicContact CB-CG 4.05Å; Q367-M384 HydrophobicContact CB-SD 3.87Å; Q367-M384 HydrophobicContact CG-CE 4.25Å; Q367-M384 HydrophobicContact CG-CG 4.32Å; Q367-M384 HydrophobicContact CG-SD 4.18Å; Q367-M384 PolarHBondContact O-N 2.86Å
368V98.3Very high95.1Very high0 Ų046.6 Ų46.60%027%0.272CS..EExtended strand (participates in β ladder)trans-79.3111.1168-167.90000108.3Q324 C325 S341 I346 H364 N366 M371 T381 C382Q324-V368 VanDerWaalsContact CB-O 3.29Å; Q324-V368 WeakPolarHBondContact CB-O 3.41Å; C325-V368 PolarHBondContact SG-O 2.96Å; S341-V368 PolarHBondContact O-N 3.28Å; I346-V368 HydrophobicContact CD1-CG2 4.43Å; I346-V368 HydrophobicContact CG1-CG2 4.03Å; H364-V368 HydrophobicContact CB-CG2 4.4Å; N366-V368 PolarHBondContact O-N 2.96Å; V368-M371 HydrophobicContact CG1-CE 4.12Å; V368-T381 HydrophobicContact CG1-CG2 4.21Å; V368-C382 CarbonylContact C-O 3.6Å
369S97.2Very high95.3Very high21 Ų2145.7 Ų45.715%0.14727%0.266CS..EExtended strand (participates in β ladder)trans-83.6-44.8-169.4-58.90000112.8Q367 C382 K411Q367-S369 PolarHBondContact O-N 2.88Å; S369-C382 PolarHBondContact N-O 2.74Å; S369-K411 WeakPolarHBondContact CB-O 3.35Å
370K97.8Very high95.6Very high51 Ų5145.3 Ų45.322%0.22226%0.264CS..EExtended strand (participates in β ladder)trans-149.7154.5178.3-15887.2179.7-168.90109.4C382 V413 D493K370-C382 PolarHBondContact O-N 2.71Å; K370-C382 VanDerWaalsContact O-N 3.08Å; K370-V413 HydrophobicContact CB-CG1 4.26Å; K370-D493 IonicContact NZ-OD1 2.7Å; K370-D493 PolarHBondContact NZ-OD1 2.87Å; K370-D493 IonicContact NZ-OD2 3.75Å; K370-D493 PolarHBondContact NZ-OD2 2.8Å
371M97.8Very high95.9Very high10 Ų1042.4 Ų42.45%0.04924%0.244CC..EExtended strand (participates in β ladder)trans-144.8148.4175.563.4177.371.500111.9C325 T327 G340 V368 L379 V380 T381C325-M371 HydrophobicContact CB-CG 4.4Å; C325-M371 WeakPolarHBondContact SG-CE 3.35Å; T327-M371 HydrophobicContact CG2-CG 3.89Å; T327-M371 HydrophobicContact CG2-SD 3.89Å; G340-M371 VanDerWaalsContact CA-CE 3.48Å; V368-M371 HydrophobicContact CG1-CE 4.12Å; M371-L379 HydrophobicContact CB-CD1 4.19Å; M371-L379 HydrophobicContact SD-CD1 4.27Å; M371-V380 VanDerWaalsContact CA-O 3.25Å; M371-V380 WeakPolarHBondContact CA-O 3.49Å; M371-T381 HydrophobicContact CB-CG2 3.66Å
372Q97.1Very high96.2Very high61 Ų6139.7 Ų39.729%0.28522%0.216SC..EExtended strand (participates in β ladder)trans-149154.2172.5-168.1-180-15.800108.8V380 S414 T415Q372-V380 PolarHBondContact N-O 3.16Å; Q372-V380 PolarHBondContact O-N 3.27Å; Q372-S414 PolarHBondContact OE1-OG 3.45Å; Q372-T415 PolarHBondContact NE2-O 2.85Å; Q372-T415 PolarHBondContact NE2-OG1 2.78Å
373V96.5Very high96.5Very high20 Ų2031.3 Ų31.312%0.12118%0.179CC..EExtended strand (participates in β ladder)trans-95.9130.4170.4-176.90000109T327 H329 D378 L379 L393 T415T327-V373 HydrophobicContact CG2-CG2 4.01Å; H329-V373 HydrophobicContact CB-CB 4.41Å; H329-V373 HydrophobicContact CB-CG2 3.82Å; V373-D378 WeakPolarHBondContact CA-O 3.21Å; V373-L379 HydrophobicContact CG2-CD1 3.84Å; V373-L393 HydrophobicContact CG1-CD1 3.8Å; V373-L393 HydrophobicContact CG2-CD1 3.95Å; V373-T415 PolarHBondContact O-OG1 2.74Å
374D95.4Very high96.7Very high24 Ų2433.5 Ų33.513%0.12819%0.187CC..  trans-84.6177177.272.410.9000112.5A376 N377 D378 V380 T415D374-A376 PolarHBondContact O-N 3.25Å; D374-A376 WeakPolarHBondContact OD1-CA 3.33Å; D374-A376 WeakPolarHBondContact OD1-CB 3.4Å; D374-A376 PolarHBondContact OD1-N 3.08Å; D374-N377 PolarHBondContact O-N 3.08Å; D374-N377 PolarHBondContact OD1-N 3.4Å; D374-N377 VanDerWaalsContact OD1-N 3.15Å; D374-D378 PolarHBondContact N-O 2.74Å; D374-D378 PolarHBondContact OD1-N 3.08Å; D374-V380 HydrophobicContact CB-CG2 4.04Å; D374-T415 HydrophobicContact CB-CG2 4.17Å
375E92.7Very high96.7Very high113 Ų11334.2 Ų34.253%0.52819%0.191SC..THydrogen-bonded Turntrans-70-12.1179.6-54.895.7153.400113.7N377 S416 G417 G418E375-N377 VanDerWaalsContact C-N 3.32Å; E375-S416 VanDerWaalsContact OE1-C 3.31Å; E375-S416 WeakPolarHBondContact OE1-CA 3.31Å; E375-G417 PolarHBondContact OE1-N 2.88Å; E375-G418 PolarHBondContact OE1-N 2.82Å
376A92.2Very high96.8Very high64 Ų6432.8 Ų32.853%0.52918%0.176SC..THydrogen-bonded Turntrans-90.14.7176.100000112.9D374 D378D374-A376 PolarHBondContact O-N 3.25Å; D374-A376 WeakPolarHBondContact OD1-CA 3.33Å; D374-A376 WeakPolarHBondContact OD1-CB 3.4Å; D374-A376 PolarHBondContact OD1-N 3.08Å; A376-D378 PolarHBondContact O-N 2.78Å
377N93.3Very high96.8Very high76 Ų7630.9 Ų30.941%0.40617%0.167SC..SBendtrans59.631-172.7-56.2-53.2000113.2H329 D374 E375 L393H329-N377 PolarHBondContact CE1-OD1 3.38Å; H329-N377 PolarHBondContact NE2-OD1 3.04Å; D374-N377 PolarHBondContact O-N 3.08Å; D374-N377 PolarHBondContact OD1-N 3.4Å; D374-N377 VanDerWaalsContact OD1-N 3.15Å; E375-N377 VanDerWaalsContact C-N 3.32Å; N377-L393 WeakPolarHBondContact O-CB 3.41Å; N377-L393 VanDerWaalsContact O-CG 3.29Å; N377-L393 WeakPolarHBondContact O-CG 3.45Å; N377-L393 PolarHBondContact O-N 2.85Å
378D95.7Very high96.8Very high9 Ų929.5 Ų29.55%0.04816%0.16CC..EExtended strand (participates in β ladder)trans-93.9132.2166.1-72.6-16.2000108.9V373 D374 A376 V380 N392 K434V373-D378 WeakPolarHBondContact CA-O 3.21Å; D374-D378 PolarHBondContact N-O 2.74Å; D374-D378 PolarHBondContact OD1-N 3.08Å; A376-D378 PolarHBondContact O-N 2.78Å; D378-V380 PolarHBondContact O-N 2.99Å; D378-N392 WeakPolarHBondContact OD1-CA 3.38Å; D378-N392 VanDerWaalsContact OD1-CB 3.3Å; D378-N392 WeakPolarHBondContact OD1-CB 3.42Å; D378-N392 PolarHBondContact OD1-ND2 2.84Å; D378-K434 WeakPolarHBondContact OD2-CE 3.48Å; D378-K434 IonicContact OD2-NZ 3.49Å; D378-K434 PolarHBondContact OD2-NZ 3.11Å
379L97.7Very high96.8Very high0 Ų030.9 Ų30.90%017%0.165CC..EExtended strand (participates in β ladder)trans-76.6109.4168.8-179.768.9000108.7T327 Y338 I346 F359 M371 V373 T381 T391 L393T327-L379 HydrophobicContact CG2-CD1 3.61Å; Y338-L379 HydrophobicContact CD1-CD2 3.92Å; Y338-L379 HydrophobicContact CG-CD1 4.43Å; Y338-L379 HydrophobicContact CG-CD2 4.19Å; I346-L379 HydrophobicContact CD1-CD2 4.48Å; I346-L379 HydrophobicContact CG2-CD2 4.08Å; F359-L379 HydrophobicContact CE2-CD2 4.01Å; F359-L379 HydrophobicContact CZ-CD2 4.1Å; M371-L379 HydrophobicContact CB-CD1 4.19Å; M371-L379 HydrophobicContact SD-CD1 4.27Å; V373-L379 HydrophobicContact CG2-CD1 3.84Å; L379-T381 HydrophobicContact CD2-CG2 4.09Å; L379-T381 HydrophobicContact CG-CG2 3.86Å; L379-T391 PolarHBondContact N-O 2.86Å; L379-T391 PolarHBondContact O-N 3.18Å; L379-L393 HydrophobicContact CB-CD2 3.62Å; L379-L393 HydrophobicContact CB-CG 4.29Å
380V98.3Very high96.8Very high0 Ų030.1 Ų30.10%016%0.159CC..EExtended strand (participates in β ladder)trans-91.2117178.1-169.60000109.2M371 Q372 D374 D378 R389 Y390 V413 T415 T420M371-V380 VanDerWaalsContact CA-O 3.25Å; M371-V380 WeakPolarHBondContact CA-O 3.49Å; Q372-V380 PolarHBondContact N-O 3.16Å; Q372-V380 PolarHBondContact O-N 3.27Å; D374-V380 HydrophobicContact CB-CG2 4.04Å; D378-V380 PolarHBondContact O-N 2.99Å; V380-R389 CarbonylContact C-O 3.33Å; V380-R389 VanDerWaalsContact CA-O 3.28Å; V380-R389 WeakPolarHBondContact CA-O 3.49Å; V380-Y390 HydrophobicContact CB-CD1 4.45Å; V380-Y390 HydrophobicContact CB-CE1 4.43Å; V380-Y390 HydrophobicContact CG1-CD1 4.26Å; V380-Y390 HydrophobicContact CG1-CE1 3.91Å; V380-Y390 HydrophobicContact CG2-CD1 3.52Å; V380-Y390 HydrophobicContact CG2-CE1 3.62Å; V380-Y390 HydrophobicContact CG2-CG 4.39Å; V380-V413 HydrophobicContact CG1-CG2 3.81Å; V380-T415 HydrophobicContact CB-CG2 3.93Å; V380-T415 HydrophobicContact CG1-CG2 4.18Å; V380-T415 HydrophobicContact CG2-CG2 3.78Å; V380-T420 HydrophobicContact CG1-CG2 3.96Å
381T98.4Very high96.8Very high0 Ų027.9 Ų27.90%015%0.15CC..EExtended strand (participates in β ladder)trans-123.1144.2-179.358.70000111.3I346 H364 V368 M371 L379 L388 R389I346-T381 HydrophobicContact CD1-CG2 3.62Å; H364-T381 PolarHBondContact CD2-OG1 3Å; H364-T381 PolarHBondContact NE2-OG1 3.36Å; V368-T381 HydrophobicContact CG1-CG2 4.21Å; M371-T381 HydrophobicContact CB-CG2 3.66Å; L379-T381 HydrophobicContact CD2-CG2 4.09Å; L379-T381 HydrophobicContact CG-CG2 3.86Å; T381-L388 CarbonylContact O-C 3.49Å; T381-L388 VanDerWaalsContact O-CA 3.25Å; T381-L388 WeakPolarHBondContact O-CA 3.01Å; T381-R389 PolarHBondContact N-O 2.52Å; T381-R389 PolarHBondContact O-N 3.12Å
382C98.2Very high96.6Very high0 Ų029.1 Ų29.10%016%0.157CC..EExtended strand (participates in β ladder)trans-116.9149168.969.30000111.1V368 S369 K370 L388 P410 V413V368-C382 CarbonylContact C-O 3.6Å; S369-C382 PolarHBondContact N-O 2.74Å; K370-C382 PolarHBondContact O-N 2.71Å; K370-C382 VanDerWaalsContact O-N 3.08Å; C382-L388 HydrophobicContact CB-CD1 3.76Å; C382-L388 HydrophobicContact CB-CG 4.13Å; C382-P410 HydrophobicContact CB-CB 3.78Å; C382-P410 HydrophobicContact CB-CG 3.86Å; C382-V413 HydrophobicContact CB-CB 4.17Å; C382-V413 HydrophobicContact CB-CG1 4.3Å
383S98.3Very high96.4Very high0 Ų026.8 Ų26.80%015%0.146CC..EExtended strand (participates in β ladder)trans-143156.5-174.3172.40000113.2H364 N366 Q367 D385 D386 T387 P410H364-S383 VanDerWaalsContact CE1-CB 3.41Å; H364-S383 WeakPolarHBondContact CE1-CB 3.31Å; H364-S383 WeakPolarHBondContact ND1-CB 3.48Å; N366-S383 PolarHBondContact O-OG 3.47Å; Q367-S383 CarbonylContact O-C 3.54Å; Q367-S383 WeakPolarHBondContact O-CA 3.32Å; Q367-S383 VanDerWaalsContact O-CB 3.3Å; Q367-S383 WeakPolarHBondContact O-CB 3.43Å; Q367-S383 PolarHBondContact O-OG 2.99Å; S383-D385 VanDerWaalsContact CB-OD1 3.26Å; S383-D385 WeakPolarHBondContact CB-OD1 3.29Å; S383-D385 PolarHBondContact O-N 2.92Å; S383-D385 VanDerWaalsContact OG-CG 3.3Å; S383-D385 PolarHBondContact OG-N 2.79Å; S383-D385 PolarHBondContact OG-OD1 2.85Å; S383-D386 PolarHBondContact O-N 3.32Å; S383-T387 PolarHBondContact N-O 3.25Å; S383-T387 VanDerWaalsContact N-O 3.12Å; S383-P410 WeakPolarHBondContact O-CD 3.18Å; S383-P410 VanDerWaalsContact O-CG 3.3Å; S383-P410 WeakPolarHBondContact O-CG 3.32Å
384M97.9Very high96.1Very high58 Ų5830.6 Ų30.629%0.28617%0.174SC..THydrogen-bonded Turntrans-64.82.5169.8-66.2-170.6177.500114.4N366 Q367 Q409N366-M384 HydrophobicContact CB-CB 4.12Å; N366-M384 PolarHBondContact ND2-O 3.03Å; Q367-M384 HydrophobicContact CB-CB 4.32Å; Q367-M384 HydrophobicContact CB-CG 4.05Å; Q367-M384 HydrophobicContact CB-SD 3.87Å; Q367-M384 HydrophobicContact CG-CE 4.25Å; Q367-M384 HydrophobicContact CG-CG 4.32Å; Q367-M384 HydrophobicContact CG-SD 4.18Å; Q367-M384 PolarHBondContact O-N 2.86Å; M384-Q409 HydrophobicContact CG-CG 4.42Å; M384-Q409 PolarHBondContact O-NE2 2.86Å
385D97.4Very high95.8Very high29 Ų2936.8 Ų36.816%0.15520%0.2CC..THydrogen-bonded Turntrans-88.515.8169.569.39000113.6H364 S365 N366 S383 T387H364-D385 WeakPolarHBondContact CA-OD2 3.44Å; H364-D385 WeakPolarHBondContact CB-OD2 3.2Å; H364-D385 IonicContact CE1-OD1 3.64Å; H364-D385 IonicContact CG-OD2 3.88Å; H364-D385 IonicContact ND1-OD1 2.66Å; H364-D385 PolarHBondContact ND1-OD1 3.23Å; H364-D385 VanDerWaalsContact ND1-OD1 3.15Å; H364-D385 IonicContact ND1-OD2 3.77Å; H364-D385 PolarHBondContact ND1-OD2 2.9Å; S365-D385 PolarHBondContact N-OD2 3.17Å; N366-D385 HydrophobicContact CB-CB 3.88Å; S383-D385 VanDerWaalsContact CB-OD1 3.26Å; S383-D385 WeakPolarHBondContact CB-OD1 3.29Å; S383-D385 PolarHBondContact O-N 2.92Å; S383-D385 VanDerWaalsContact OG-CG 3.3Å; S383-D385 PolarHBondContact OG-N 2.79Å; S383-D385 PolarHBondContact OG-OD1 2.85Å; D385-T387 VanDerWaalsContact C-N 3.29Å; D385-T387 PolarHBondContact O-N 2.96Å; D385-T387 WeakPolarHBondContact OD1-CB 3.07Å; D385-T387 PolarHBondContact OD1-N 3.09Å; D385-T387 PolarHBondContact OD1-OG1 3.3Å
386D97.9Very high95.6Very high65 Ų6535.1 Ų35.135%0.34819%0.191SC..THydrogen-bonded Turntrans62.630.7180-53-29.7000113.6S383 M406 Q409S383-D386 PolarHBondContact O-N 3.32Å; D386-M406 PolarHBondContact O-N 3.39Å; D386-Q409 WeakPolarHBondContact OD1-CA 3.49Å; D386-Q409 WeakPolarHBondContact OD1-CB 3.23Å
387T98Very high95.7Very high19 Ų1937.7 Ų37.712%0.11719%0.192CC..EExtended strand (participates in β ladder)trans-129.7148.4178.572.90000114.1H364 S383 D385 V403 V404H364-T387 PolarHBondContact CE1-OG1 2.85Å; H364-T387 PolarHBondContact ND1-OG1 2.91Å; H364-T387 VanDerWaalsContact ND1-OG1 3.15Å; S383-T387 PolarHBondContact N-O 3.25Å; S383-T387 VanDerWaalsContact N-O 3.12Å; D385-T387 VanDerWaalsContact C-N 3.29Å; D385-T387 PolarHBondContact O-N 2.96Å; D385-T387 WeakPolarHBondContact OD1-CB 3.07Å; D385-T387 PolarHBondContact OD1-N 3.09Å; D385-T387 PolarHBondContact OD1-OG1 3.3Å; T387-V403 HydrophobicContact CG2-CG2 3.77Å; T387-V404 WeakPolarHBondContact CA-O 3.48Å
388L98.1Very high95.8Very high0 Ų035.1 Ų35.10%018%0.177CC..EExtended strand (participates in β ladder)trans-99.7142.1156-94.367.7000108.8T381 C382 V403 V404 M406 P410 V413 T420 A422 L431T381-L388 CarbonylContact O-C 3.49Å; T381-L388 VanDerWaalsContact O-CA 3.25Å; T381-L388 WeakPolarHBondContact O-CA 3.01Å; C382-L388 HydrophobicContact CB-CD1 3.76Å; C382-L388 HydrophobicContact CB-CG 4.13Å; L388-V403 WeakPolarHBondContact O-CA 3.27Å; L388-V404 HydrophobicContact CB-CB 4.39Å; L388-V404 PolarHBondContact N-O 2.84Å; L388-V404 PolarHBondContact O-N 3.16Å; L388-M406 HydrophobicContact CD1-CE 4.2Å; L388-M406 HydrophobicContact CD1-CG 3.67Å; L388-M406 HydrophobicContact CD1-SD 3.86Å; L388-P410 HydrophobicContact CD1-CB 3.68Å; L388-P410 HydrophobicContact CD1-CG 3.84Å; L388-V413 HydrophobicContact CD2-CG2 3.99Å; L388-T420 HydrophobicContact CD2-CG2 3.96Å; L388-A422 HydrophobicContact CD1-CB 4Å; L388-A422 HydrophobicContact CD2-CB 3.79Å; L388-L431 HydrophobicContact CD2-CD1 3.96Å; L388-L431 HydrophobicContact CD2-CD2 4.29Å
389R97.4Very high95.6Very high28 Ų2836.8 Ų36.811%0.10619%0.189CC..EExtended strand (participates in β ladder)trans-128.7142.8175.4-72.4-179.3175.8-101.712.5111.3K362 G363 H364 V380 T381 D402 V403K362-R389 PolarHBondContact O-NH1 3.47Å; K362-R389 PolarHBondContact O-NH2 2.75Å; K362-R389 VanDerWaalsContact O-NH2 3.15Å; G363-R389 PolarHBondContact O-NH2 2.78Å; H364-R389 VanDerWaalsContact CE1-CD 3.44Å; H364-R389 WeakPolarHBondContact CE1-CD 3.17Å; V380-R389 CarbonylContact C-O 3.33Å; V380-R389 VanDerWaalsContact CA-O 3.28Å; V380-R389 WeakPolarHBondContact CA-O 3.49Å; T381-R389 PolarHBondContact N-O 2.52Å; T381-R389 PolarHBondContact O-N 3.12Å; R389-D402 WeakPolarHBondContact CA-O 3.43Å; R389-V403 HydrophobicContact CG-CB 4.14Å; R389-V403 HydrophobicContact CG-CG2 3.85Å
390Y97.4Very high95.2Very high5 Ų541.1 Ų41.12%0.0223%0.225CC..EExtended strand (participates in β ladder)trans-114.596.5176.5-65.6-102.5000109V380 D402 V404 T420 K434V380-Y390 HydrophobicContact CB-CD1 4.45Å; V380-Y390 HydrophobicContact CB-CE1 4.43Å; V380-Y390 HydrophobicContact CG1-CD1 4.26Å; V380-Y390 HydrophobicContact CG1-CE1 3.91Å; V380-Y390 HydrophobicContact CG2-CD1 3.52Å; V380-Y390 HydrophobicContact CG2-CE1 3.62Å; V380-Y390 HydrophobicContact CG2-CG 4.39Å; Y390-D402 PolarHBondContact N-O 2.98Å; Y390-D402 WeakPolarHBondContact O-CB 3.11Å; Y390-V404 HydrophobicContact CD2-CG2 4.38Å; Y390-V404 HydrophobicContact CE2-CG2 3.94Å; Y390-T420 VanDerWaalsContact OH-CB 3.27Å; Y390-T420 WeakPolarHBondContact OH-CB 3.47Å; Y390-T420 WeakPolarHBondContact OH-CG2 3.49Å; Y390-T420 PolarHBondContact OH-OG1 3.03Å; Y390-K434 HydrophobicContact CD1-CD 4.43Å; Y390-K434 HydrophobicContact CD1-CG 3.92Å; Y390-K434 HydrophobicContact CD2-CB 4.2Å; Y390-K434 HydrophobicContact CD2-CD 4.29Å; Y390-K434 HydrophobicContact CD2-CG 3.89Å; Y390-K434 HydrophobicContact CE1-CG 4.21Å; Y390-K434 HydrophobicContact CE2-CB 4.22Å; Y390-K434 HydrophobicContact CE2-CG 4.2Å; Y390-K434 HydrophobicContact CG-CD 3.97Å; Y390-K434 HydrophobicContact CG-CG 3.77Å
391T96.4Very high94.8Very high4 Ų445.7 Ų45.73%0.02526%0.256CS..EExtended strand (participates in β ladder)trans-100.3113.4-173.5-49.60000110.4F359 L379 L393 Y398F359-T391 HydrophobicContact CD1-CG2 3.39Å; F359-T391 HydrophobicContact CE1-CG2 3.41Å; F359-T391 VanDerWaalsContact CE1-CG2 3.41Å; F359-T391 HydrophobicContact CG-CG2 4Å; F359-T391 HydrophobicContact CZ-CG2 4.01Å; L379-T391 PolarHBondContact N-O 2.86Å; L379-T391 PolarHBondContact O-N 3.18Å; T391-L393 PolarHBondContact O-N 2.97Å; T391-Y398 HydrophobicContact CG2-CD1 3.95Å; T391-Y398 HydrophobicContact CG2-CE1 4.14Å
392N93.8Very high94.5Very high36 Ų3646.8 Ų46.819%0.19326%0.263CS..EExtended strand (participates in β ladder)trans-65.3121.3-179.8-172.3-92000111.9D378 S394 K395 K396D378-N392 WeakPolarHBondContact OD1-CA 3.38Å; D378-N392 VanDerWaalsContact OD1-CB 3.3Å; D378-N392 WeakPolarHBondContact OD1-CB 3.42Å; D378-N392 PolarHBondContact OD1-ND2 2.84Å; N392-S394 VanDerWaalsContact C-N 3.29Å; N392-S394 PolarHBondContact O-N 3.12Å; N392-S394 WeakPolarHBondContact OD1-CB 3.45Å; N392-S394 PolarHBondContact OD1-N 2.93Å; N392-K395 HydrophobicContact CB-CB 4.27Å; N392-K395 HydrophobicContact CB-CD 4.15Å; N392-K395 HydrophobicContact CB-CG 4.24Å; N392-K395 PolarHBondContact O-N 3.23Å; N392-K395 PolarHBondContact OD1-N 3.23Å; N392-K396 PolarHBondContact O-N 3.43Å
393L93.2Very high94.4Very high13 Ų1349.2 Ų49.27%0.06828%0.277CS..THydrogen-bonded Turntrans-68.2-27.3-172.2-67.4-177.2000113.5H329 Y338 F359 V373 N377 L379 T391 K396H329-L393 HydrophobicContact CB-CD1 4.39Å; H329-L393 VanDerWaalsContact CD2-CD1 3.46Å; H329-L393 WeakPolarHBondContact CD2-CD1 3.4Å; Y338-L393 HydrophobicContact CD1-CD2 4.1Å; Y338-L393 HydrophobicContact CE1-CD2 3.37Å; Y338-L393 HydrophobicContact CE2-CD1 4.21Å; Y338-L393 HydrophobicContact CE2-CD2 4.14Å; Y338-L393 WeakPolarHBondContact OH-CD2 3.48Å; F359-L393 HydrophobicContact CE1-CD2 4.46Å; F359-L393 HydrophobicContact CZ-CD2 4.02Å; V373-L393 HydrophobicContact CG1-CD1 3.8Å; V373-L393 HydrophobicContact CG2-CD1 3.95Å; N377-L393 WeakPolarHBondContact O-CB 3.41Å; N377-L393 VanDerWaalsContact O-CG 3.29Å; N377-L393 WeakPolarHBondContact O-CG 3.45Å; N377-L393 PolarHBondContact O-N 2.85Å; L379-L393 HydrophobicContact CB-CD2 3.62Å; L379-L393 HydrophobicContact CB-CG 4.29Å; T391-L393 PolarHBondContact O-N 2.97Å; L393-K396 WeakPolarHBondContact O-CG 3.28Å
394S89.8Confident94.4Very high100 Ų10050.1 Ų50.170%0.69928%0.283SS*.THydrogen-bonded Turntrans-77.9-31.6177.4-51.40000112.8N392N392-S394 VanDerWaalsContact C-N 3.29Å; N392-S394 PolarHBondContact O-N 3.12Å; N392-S394 WeakPolarHBondContact OD1-CB 3.45Å; N392-S394 PolarHBondContact OD1-N 2.93Å
395K90.6Very high94.4Very high153 Ų15354.9 Ų54.967%0.66530%0.302SS*.THydrogen-bonded Turntrans-80.3-29.5-178.1-68.3-179.5-174175.50113.8N392 E397N392-K395 HydrophobicContact CB-CB 4.27Å; N392-K395 HydrophobicContact CB-CD 4.15Å; N392-K395 HydrophobicContact CB-CG 4.24Å; N392-K395 PolarHBondContact O-N 3.23Å; N392-K395 PolarHBondContact OD1-N 3.23Å; K395-E397 PolarHBondContact O-N 3.29Å; K395-E397 VanDerWaalsContact O-N 3.14Å
396K88.9Confident94.4Very high79 Ų7953.6 Ų53.634%0.34330%0.295SS..  trans5530.4179.5-62.9173160.8-164.90114.2Y348 F359 S360 N392 L393Y348-K396 HydrophobicContact CE1-CD 4.48Å; Y348-K396 HydrophobicContact CE1-CG 4.39Å; Y348-K396 HydrophobicContact CE2-CD 4.4Å; Y348-K396 WeakPolarHBondContact OH-CD 3.49Å; Y348-K396 PolarHBondContact OH-NZ 2.93Å; F359-K396 WeakPolarHBondContact CA-O 3.31Å; S360-K396 PolarHBondContact N-O 2.82Å; S360-K396 VanDerWaalsContact N-O 3.1Å; S360-K396 PolarHBondContact OG-O 2.94Å; N392-K396 PolarHBondContact O-N 3.43Å; L393-K396 WeakPolarHBondContact O-CG 3.28Å
397E94.2Very high94.3Very high118 Ų11856.1 Ų56.155%0.55131%0.308SS*.BIsolated β-bridgetrans-137.4140.4179-179.2176.4-166.100109.7S360 K395S360-E397 WeakPolarHBondContact OG-CB 3.41Å; S360-E397 WeakPolarHBondContact OG-CG 3.48Å; K395-E397 PolarHBondContact O-N 3.29Å; K395-E397 VanDerWaalsContact O-N 3.14Å
398Y93.7Very high94.2Very high22 Ų2256.5 Ų56.59%0.08631%0.312CS..  trans-76.1129.9171.8-65-62000111I346 F359 S360 G363 T391I346-Y398 WeakPolarHBondContact CB-OH 3.33Å; F359-Y398 HydrophobicContact CB-CD1 4.26Å; F359-Y398 HydrophobicContact CB-CD2 3.79Å; F359-Y398 HydrophobicContact CB-CE1 3.88Å; F359-Y398 HydrophobicContact CB-CE2 3.38Å; F359-Y398 HydrophobicContact CB-CG 4.23Å; F359-Y398 VanDerWaalsContact CB-CZ 3.42Å; F359-Y398 HydrophobicContact CD2-CE1 4.25Å; F359-Y398 HydrophobicContact CG-CE1 4.11Å; F359-Y398 HydrophobicContact CG-CE2 4.4Å; F359-Y398 AromaticContact CG-CZ 3.98Å; S360-Y398 WeakPolarHBondContact O-CD2 3.37Å; S360-Y398 PolarHBondContact O-N 3.43Å; G363-Y398 VanDerWaalsContact CA-CD2 3.4Å; G363-Y398 VanDerWaalsContact N-CD2 3.25Å; T391-Y398 HydrophobicContact CG2-CD1 3.95Å; T391-Y398 HydrophobicContact CG2-CE1 4.14Å
399S92.6Very high94.2Very high44 Ų4459.1 Ų59.131%0.30832%0.324SS..  trans-103.2141.2171.1-174.80000112S401 D402S399-S401 PolarHBondContact O-N 3.5Å; S399-S401 PolarHBondContact OG-N 3.05Å; S399-S401 VanDerWaalsContact OG-N 3.1Å; S399-S401 PolarHBondContact OG-OG 2.83Å; S399-D402 WeakPolarHBondContact CB-OD2 3.25Å; S399-D402 PolarHBondContact O-N 2.92Å
400A89.6Confident94.2Very high91 Ų9157.8 Ų57.875%0.75232%0.319SS*.G310 helixtrans-70.4-16.8169.100000112.9D402 V403A400-D402 VanDerWaalsContact C-N 3.34Å; A400-V403 WeakPolarHBondContact O-CG1 3.38Å
401S89.9Confident94.2Very high95 Ų9559.9 Ų59.966%0.66433%0.328SS*.G310 helixtrans-81.3-15.817564.50000113.5S399S399-S401 PolarHBondContact O-N 3.5Å; S399-S401 PolarHBondContact OG-N 3.05Å; S399-S401 VanDerWaalsContact OG-N 3.1Å; S399-S401 PolarHBondContact OG-OG 2.83Å
402D92.2Very high94.2Very high24 Ų2459.8 Ų59.813%0.12833%0.328CS..G310 helixtrans-102.816.1-173-67.6-47.6000112.9R389 Y390 S399 A400 K434R389-D402 WeakPolarHBondContact CA-O 3.43Å; Y390-D402 PolarHBondContact N-O 2.98Å; Y390-D402 WeakPolarHBondContact O-CB 3.11Å; S399-D402 WeakPolarHBondContact CB-OD2 3.25Å; S399-D402 PolarHBondContact O-N 2.92Å; A400-D402 VanDerWaalsContact C-N 3.34Å; D402-K434 WeakPolarHBondContact OD1-CD 3.22Å; D402-K434 IonicContact OD1-NZ 2.75Å; D402-K434 PolarHBondContact OD1-NZ 2.94Å
403V96.3Very high94.4Very high51 Ų5158.3 Ų58.331%0.30932%0.32SS..EExtended strand (participates in β ladder)trans-104.3131.5175.267.70000110.4T387 L388 R389 A400T387-V403 HydrophobicContact CG2-CG2 3.77Å; L388-V403 WeakPolarHBondContact O-CA 3.27Å; R389-V403 HydrophobicContact CG-CB 4.14Å; R389-V403 HydrophobicContact CG-CG2 3.85Å; A400-V403 WeakPolarHBondContact O-CG1 3.38Å
404V97.8Very high94.7Very high19 Ų1958 Ų5812%0.11532%0.319CS..EExtended strand (participates in β ladder)trans-113116.3173.5-172.80000108.1T387 L388 Y390 M406 L431 K434 K436T387-V404 WeakPolarHBondContact CA-O 3.48Å; L388-V404 HydrophobicContact CB-CB 4.39Å; L388-V404 PolarHBondContact N-O 2.84Å; L388-V404 PolarHBondContact O-N 3.16Å; Y390-V404 HydrophobicContact CD2-CG2 4.38Å; Y390-V404 HydrophobicContact CE2-CG2 3.94Å; V404-M406 HydrophobicContact CG1-SD 4.32Å; V404-L431 HydrophobicContact CB-CD2 4.18Å; V404-L431 HydrophobicContact CG1-CD2 3.77Å; V404-L431 HydrophobicContact CG2-CD2 4.21Å; V404-K434 HydrophobicContact CG2-CB 4.49Å; V404-K434 WeakPolarHBondContact CG2-O 3.43Å; V404-K436 HydrophobicContact CG1-CG 4.18Å
405K97.7Very high95Very high157 Ų15753.5 Ų53.568%0.68329%0.287SS*.EExtended strand (participates in β ladder)trans-74.7131.4175.5-173.5175-179.6-178.30110.2K436K405-K436 WeakPolarHBondContact O-CE 3.34Å; K405-K436 PolarHBondContact O-NZ 2.91Å
406M97.6Very high95.3Very high3 Ų346.7 Ų46.72%0.01526%0.259CS..  trans-95.4155.1177-55-52.2-75.100110.6D386 L388 V404 S408 P410 A422 C424 V429D386-M406 PolarHBondContact O-N 3.39Å; L388-M406 HydrophobicContact CD1-CE 4.2Å; L388-M406 HydrophobicContact CD1-CG 3.67Å; L388-M406 HydrophobicContact CD1-SD 3.86Å; V404-M406 HydrophobicContact CG1-SD 4.32Å; M406-S408 VanDerWaalsContact CB-O 3.25Å; M406-S408 WeakPolarHBondContact CB-O 3.44Å; M406-P410 HydrophobicContact CG-CG 4.27Å; M406-A422 HydrophobicContact CE-CB 3.83Å; M406-C424 VanDerWaalsContact CE-SG 3.54Å; M406-V429 HydrophobicContact CE-CB 3.62Å; M406-V429 HydrophobicContact CE-CG1 3.81Å; M406-V429 HydrophobicContact CE-CG2 3.64Å
407D96.1Very high95.5Very high118 Ų11844.9 Ų44.963%0.63126%0.263SS*.SBendtrans-85.5-21.6-179.8-53.3-48.1000111.5K436D407-K436 IonicContact OD1-NZ 3.24Å; D407-K436 PolarHBondContact OD1-NZ 3.21Å; D407-K436 VanDerWaalsContact OD1-NZ 3.13Å; D407-K436 IonicContact OD2-NZ 3.13Å; D407-K436 PolarHBondContact OD2-NZ 3.06Å
408S95.9Very high95.5Very high26 Ų2641.2 Ų41.218%0.18226%0.257CS..SBendtrans-139163.6167.173.50000110.4M406 P410 C424 I425 Q427M406-S408 VanDerWaalsContact CB-O 3.25Å; M406-S408 WeakPolarHBondContact CB-O 3.44Å; S408-P410 WeakPolarHBondContact O-CD 3.44Å; S408-C424 WeakPolarHBondContact OG-CB 3.37Å; S408-I425 WeakPolarHBondContact CB-O 3.2Å; S408-I425 PolarHBondContact OG-N 3.19Å; S408-I425 PolarHBondContact OG-O 2.98Å; S408-Q427 VanDerWaalsContact N-NE2 3.11Å; S408-Q427 PolarHBondContact OG-NE2 3.28Å
409Q97.4Very high95.7Very high55 Ų5541 Ų4126%0.25726%0.256SS..  trans-59124.4-175.4-178.5174.594.600111.9M384 D386 C424 I425M384-Q409 HydrophobicContact CG-CG 4.42Å; M384-Q409 PolarHBondContact O-NE2 2.86Å; D386-Q409 WeakPolarHBondContact OD1-CA 3.49Å; D386-Q409 WeakPolarHBondContact OD1-CB 3.23Å; Q409-C424 CarbonylContact O-C 3.56Å; Q409-C424 WeakPolarHBondContact O-CA 3.32Å; Q409-C424 WeakPolarHBondContact O-CB 3.43Å; Q409-I425 HydrophobicContact CB-CD1 3.84Å; Q409-I425 HydrophobicContact CB-CG1 4.25Å; Q409-I425 PolarHBondContact O-N 3.32Å
410P97.6Very high96Very high0 Ų039.2 Ų39.20%024%0.244CC..EExtended strand (participates in β ladder)trans-78.1132173.933.3-35.4000111.7C382 S383 L388 M406 S408 V423C382-P410 HydrophobicContact CB-CB 3.78Å; C382-P410 HydrophobicContact CB-CG 3.86Å; S383-P410 WeakPolarHBondContact O-CD 3.18Å; S383-P410 VanDerWaalsContact O-CG 3.3Å; S383-P410 WeakPolarHBondContact O-CG 3.32Å; L388-P410 HydrophobicContact CD1-CB 3.68Å; L388-P410 HydrophobicContact CD1-CG 3.84Å; M406-P410 HydrophobicContact CG-CG 4.27Å; S408-P410 WeakPolarHBondContact O-CD 3.44Å; P410-V423 CarbonylContact C-O 3.33Å; P410-V423 WeakPolarHBondContact CA-O 3.09Å
411K96.7Very high96.4Very high49 Ų4934.9 Ų34.921%0.21321%0.208CC..EExtended strand (participates in β ladder)trans-97.3-40.2176.9-63.4-176.4-175.7173.20112.4S369 V423 E446 A447 E448S369-K411 WeakPolarHBondContact CB-O 3.35Å; K411-V423 PolarHBondContact N-O 3.12Å; K411-E446 WeakPolarHBondContact CE-OE1 3.43Å; K411-E446 IonicContact NZ-OE1 2.87Å; K411-E446 PolarHBondContact NZ-OE1 3.34Å; K411-A447 PolarHBondContact NZ-O 3.18Å; K411-E448 IonicContact NZ-OE1 2.91Å; K411-E448 IonicContact NZ-OE2 3.67Å; K411-E448 PolarHBondContact NZ-OE2 3.01Å
412S97.5Very high96.8Very high3 Ų330.4 Ų30.42%0.02118%0.176CC..EExtended strand (participates in β ladder)trans-140.7155.2-176.6-172.10000111.1V423S412-V423 PolarHBondContact N-O 3.43Å; S412-V423 PolarHBondContact O-N 3.28Å
413V98Very high97.1Very high4 Ų429.3 Ų29.32%0.02417%0.17CC..EExtended strand (participates in β ladder)trans-138.7141.7174.269.50000109.6K370 V380 C382 L388 T420 L421K370-V413 HydrophobicContact CB-CG1 4.26Å; V380-V413 HydrophobicContact CG1-CG2 3.81Å; C382-V413 HydrophobicContact CB-CB 4.17Å; C382-V413 HydrophobicContact CB-CG1 4.3Å; L388-V413 HydrophobicContact CD2-CG2 3.99Å; V413-T420 HydrophobicContact CG2-CG2 3.37Å; V413-L421 CarbonylContact C-O 3.54Å; V413-L421 VanDerWaalsContact CA-O 3.31Å; V413-L421 WeakPolarHBondContact CA-O 3.28Å
414S97.9Very high97.1Very high7 Ų726.9 Ų26.95%0.04916%0.156CC..EExtended strand (participates in β ladder)trans-140.9144.2172.2178.30000111Q372 T420 L421 G450 V451 I452Q372-S414 PolarHBondContact OE1-OG 3.45Å; S414-T420 CarbonylContact O-C 3.53Å; S414-T420 WeakPolarHBondContact O-CA 3.49Å; S414-L421 PolarHBondContact N-O 3.14Å; S414-L421 PolarHBondContact O-N 2.94Å; S414-G450 VanDerWaalsContact CB-O 3.31Å; S414-G450 WeakPolarHBondContact CB-O 3.4Å; S414-V451 WeakPolarHBondContact OG-CA 3.24Å; S414-I452 PolarHBondContact OG-N 3.13Å
415T97.4Very high97Very high6 Ų629.7 Ų29.74%0.03717%0.169CC..EExtended strand (participates in β ladder)trans-127.4132-176.760.80000111.1Q372 V373 D374 V380 F419 T420Q372-T415 PolarHBondContact NE2-O 2.85Å; Q372-T415 PolarHBondContact NE2-OG1 2.78Å; V373-T415 PolarHBondContact O-OG1 2.74Å; D374-T415 HydrophobicContact CB-CG2 4.17Å; V380-T415 HydrophobicContact CB-CG2 3.93Å; V380-T415 HydrophobicContact CG1-CG2 4.18Å; V380-T415 HydrophobicContact CG2-CG2 3.78Å; T415-F419 VanDerWaalsContact CA-O 3.3Å; T415-F419 WeakPolarHBondContact CA-O 3.31Å; T415-T420 HydrophobicContact CG2-CG2 4.02Å
416S96.7Very high96.9Very high9 Ų923.8 Ų23.86%0.06315%0.153CC..EExtended strand (participates in β ladder)trans-173.5148.6173.3176.50000110.3E375 G418 F419 H453 P454E375-S416 VanDerWaalsContact OE1-C 3.31Å; E375-S416 WeakPolarHBondContact OE1-CA 3.31Å; S416-G418 PolarHBondContact O-N 2.81Å; S416-F419 PolarHBondContact N-O 3.21Å; S416-F419 PolarHBondContact O-N 3.43Å; S416-F419 VanDerWaalsContact O-N 3.09Å; S416-H453 PolarHBondContact OG-O 3.43Å; S416-P454 WeakPolarHBondContact OG-CA 3.31Å; S416-P454 PolarHBondContact OG-O 3.41Å
417G92.7Very high96.8Very high42 Ų4224.2 Ų24.243%0.43316%0.155SC..THydrogen-bonded Turntrans6525.7178.400000113.4E375 F419E375-G417 PolarHBondContact OE1-N 2.88Å; G417-F419 WeakPolarHBondContact O-CD2 3.49Å; G417-F419 PolarHBondContact O-N 2.97Å
418G94.4Very high96.9Very high41 Ų4118.6 Ų18.642%0.42313%0.125SC..THydrogen-bonded Turntrans70.912.2-173.400000114.6E375 S416E375-G418 PolarHBondContact OE1-N 2.82Å; S416-G418 PolarHBondContact O-N 2.81Å
419F97.4Very high97Very high17 Ų1717.3 Ų17.38%0.07512%0.116CC..EExtended strand (participates in β ladder)trans-108.8151172.4-67.4-80.2000111.1T415 S416 G417 L430 L431 K432 I452 I473 G475T415-F419 VanDerWaalsContact CA-O 3.3Å; T415-F419 WeakPolarHBondContact CA-O 3.31Å; S416-F419 PolarHBondContact N-O 3.21Å; S416-F419 PolarHBondContact O-N 3.43Å; S416-F419 VanDerWaalsContact O-N 3.09Å; G417-F419 WeakPolarHBondContact O-CD2 3.49Å; G417-F419 PolarHBondContact O-N 2.97Å; F419-L430 HydrophobicContact CB-CD1 4.01Å; F419-L430 HydrophobicContact CD1-CD1 4.14Å; F419-L430 HydrophobicContact CD1-CD2 3.94Å; F419-L430 HydrophobicContact CD1-CG 3.98Å; F419-L430 HydrophobicContact CE1-CD2 4.18Å; F419-L430 HydrophobicContact CG-CD1 4.33Å; F419-L431 WeakPolarHBondContact CA-O 3.27Å; F419-K432 HydrophobicContact CD1-CB 4.06Å; F419-K432 HydrophobicContact CD1-CD 4.31Å; F419-K432 HydrophobicContact CD1-CG 4.45Å; F419-K432 HydrophobicContact CE1-CB 4.14Å; F419-K432 HydrophobicContact CE1-CD 3.73Å; F419-K432 HydrophobicContact CE1-CG 4.34Å; F419-K432 HydrophobicContact CZ-CD 4.11Å; F419-I452 HydrophobicContact CB-CD1 3.99Å; F419-I473 HydrophobicContact CD2-CG2 4.13Å; F419-I473 HydrophobicContact CE1-CG2 4.44Å; F419-I473 HydrophobicContact CE2-CG2 3.91Å; F419-I473 HydrophobicContact CZ-CG2 4.08Å; F419-G475 WeakPolarHBondContact CZ-O 3.27Å
420T98.3Very high97.1Very high7 Ų714.7 Ų14.74%0.04310%0.104CC..EExtended strand (participates in β ladder)trans-117.8123.4167.3-57.30000108.7V380 L388 Y390 V413 S414 T415 L431V380-T420 HydrophobicContact CG1-CG2 3.96Å; L388-T420 HydrophobicContact CD2-CG2 3.96Å; Y390-T420 VanDerWaalsContact OH-CB 3.27Å; Y390-T420 WeakPolarHBondContact OH-CB 3.47Å; Y390-T420 WeakPolarHBondContact OH-CG2 3.49Å; Y390-T420 PolarHBondContact OH-OG1 3.03Å; V413-T420 HydrophobicContact CG2-CG2 3.37Å; S414-T420 CarbonylContact O-C 3.53Å; S414-T420 WeakPolarHBondContact O-CA 3.49Å; T415-T420 HydrophobicContact CG2-CG2 4.02Å; T420-L431 HydrophobicContact CG2-CD1 4.35Å; T420-L431 PolarHBondContact N-O 3.33Å; T420-L431 WeakPolarHBondContact O-CD1 3.46Å; T420-L431 PolarHBondContact O-N 3.39Å
421L98.4Very high97.1Very high0 Ų014.7 Ų14.70%010%0.104CC..EExtended strand (participates in β ladder)trans-98121170.8177.265.7000108.7V413 S414 L428 I452 A459 V461 L478V413-L421 CarbonylContact C-O 3.54Å; V413-L421 VanDerWaalsContact CA-O 3.31Å; V413-L421 WeakPolarHBondContact CA-O 3.28Å; S414-L421 PolarHBondContact N-O 3.14Å; S414-L421 PolarHBondContact O-N 2.94Å; L421-L428 HydrophobicContact CD1-CB 4.47Å; L421-I452 HydrophobicContact CB-CD1 3.74Å; L421-I452 HydrophobicContact CB-CG1 3.71Å; L421-I452 HydrophobicContact CD2-CG1 4.31Å; L421-A459 HydrophobicContact CD2-CB 3.87Å; L421-V461 HydrophobicContact CD2-CG2 4.36Å; L421-L478 HydrophobicContact CD1-CD1 3.8Å
422A98.4Very high97.1Very high0 Ų015.8 Ų15.80%011%0.108CC..EExtended strand (participates in β ladder)trans-105.2126.8169.300000109.5L388 M406 V429 L431L388-A422 HydrophobicContact CD1-CB 4Å; L388-A422 HydrophobicContact CD2-CB 3.79Å; M406-A422 HydrophobicContact CE-CB 3.83Å; A422-V429 HydrophobicContact CB-CB 4.35Å; A422-V429 PolarHBondContact N-O 3.29Å; A422-V429 PolarHBondContact O-N 2.9Å; A422-L431 HydrophobicContact CB-CD1 4.08Å
423V98.3Very high96.8Very high1 Ų121.8 Ų21.81%0.00614%0.141CC..EExtended strand (participates in β ladder)trans-93.7117.4166.8179.40000107.5P410 K411 S412 L428 A447 G450P410-V423 CarbonylContact C-O 3.33Å; P410-V423 WeakPolarHBondContact CA-O 3.09Å; K411-V423 PolarHBondContact N-O 3.12Å; S412-V423 PolarHBondContact N-O 3.43Å; S412-V423 PolarHBondContact O-N 3.28Å; V423-L428 HydrophobicContact CB-CD2 4.33Å; V423-L428 HydrophobicContact CG1-CD2 4.18Å; V423-L428 HydrophobicContact CG2-CD2 3.81Å; V423-A447 HydrophobicContact CG1-CB 3.5Å; V423-A447 VanDerWaalsContact CG1-CB 3.5Å; V423-G450 VanDerWaalsContact CG2-N 3.32Å
424C97.8Very high96.7Very high0 Ų024.7 Ų24.70%015%0.153CC..EExtended strand (participates in β ladder)trans-115.7165.2176.9-51.30000110.3M406 S408 Q409 G426 Q427M406-C424 VanDerWaalsContact CE-SG 3.54Å; S408-C424 WeakPolarHBondContact OG-CB 3.37Å; Q409-C424 CarbonylContact O-C 3.56Å; Q409-C424 WeakPolarHBondContact O-CA 3.32Å; Q409-C424 WeakPolarHBondContact O-CB 3.43Å; C424-G426 PolarHBondContact O-N 2.82Å; C424-Q427 CarbonylContact C-O 3.56Å; C424-Q427 HydrophobicContact CB-CG 3.66Å; C424-Q427 PolarHBondContact N-O 2.88Å; C424-Q427 PolarHBondContact O-N 2.91Å
425I95.1Very high96.6Very high78 Ų7831.4 Ų31.440%0.418%0.181SC..THydrogen-bonded Turntrans-56.5117.4175.2-61.1176.6000108.8S408 Q409 Q427S408-I425 WeakPolarHBondContact CB-O 3.2Å; S408-I425 PolarHBondContact OG-N 3.19Å; S408-I425 PolarHBondContact OG-O 2.98Å; Q409-I425 HydrophobicContact CB-CD1 3.84Å; Q409-I425 HydrophobicContact CB-CG1 4.25Å; Q409-I425 PolarHBondContact O-N 3.32Å; I425-Q427 VanDerWaalsContact C-N 3.3Å; I425-Q427 PolarHBondContact O-N 3.11Å
426G94.7Very high96.6Very high33 Ų3334.4 Ų34.434%0.3419%0.194SC..THydrogen-bonded Turntrans72.50.6178.800000117.7C424C424-G426 PolarHBondContact O-N 2.82Å
427Q96.6Very high96.6Very high12 Ų1236.2 Ų36.26%0.05620%0.204CC..EExtended strand (participates in β ladder)trans-149.3152.6-176.367.3-179.3-42.700113.7S408 C424 I425 V429 T439 L440 D441S408-Q427 VanDerWaalsContact N-NE2 3.11Å; S408-Q427 PolarHBondContact OG-NE2 3.28Å; C424-Q427 CarbonylContact C-O 3.56Å; C424-Q427 HydrophobicContact CB-CG 3.66Å; C424-Q427 PolarHBondContact N-O 2.88Å; C424-Q427 PolarHBondContact O-N 2.91Å; I425-Q427 VanDerWaalsContact C-N 3.3Å; I425-Q427 PolarHBondContact O-N 3.11Å; Q427-V429 HydrophobicContact CG-CG2 4.1Å; Q427-T439 HydrophobicContact CB-CG2 4.35Å; Q427-L440 WeakPolarHBondContact CA-O 3.38Å; Q427-D441 VanDerWaalsContact CB-OD1 3.28Å; Q427-D441 WeakPolarHBondContact CB-OD1 3.35Å
428L98.1Very high96.9Very high0 Ų036.9 Ų36.90%020%0.195CC..EExtended strand (participates in β ladder)trans-107.1130.8167.2-55.9175.9000109.2L421 V423 T439 L440 L443 A447 V461 Y471 L478L421-L428 HydrophobicContact CD1-CB 4.47Å; V423-L428 HydrophobicContact CB-CD2 4.33Å; V423-L428 HydrophobicContact CG1-CD2 4.18Å; V423-L428 HydrophobicContact CG2-CD2 3.81Å; L428-T439 CarbonylContact O-C 3.52Å; L428-T439 WeakPolarHBondContact O-CA 3.3Å; L428-L440 HydrophobicContact CB-CB 4.31Å; L428-L440 HydrophobicContact CD1-CD2 4.38Å; L428-L440 PolarHBondContact N-O 3.04Å; L428-L440 PolarHBondContact O-N 3.32Å; L428-L443 HydrophobicContact CD1-CD1 4.47Å; L428-L443 HydrophobicContact CD1-CD2 3.75Å; L428-L443 HydrophobicContact CD2-CD1 4.24Å; L428-L443 HydrophobicContact CG-CD1 3.89Å; L428-L443 HydrophobicContact CG-CD2 3.79Å; L428-L443 HydrophobicContact CG-CG 4.48Å; L428-A447 HydrophobicContact CD2-CB 4.06Å; L428-V461 HydrophobicContact CD1-CG1 4.38Å; L428-V461 HydrophobicContact CD1-CG2 3.84Å; L428-V461 HydrophobicContact CD2-CG1 3.85Å; L428-V461 HydrophobicContact CD2-CG2 4.13Å; L428-Y471 HydrophobicContact CD1-CD2 4.49Å; L428-Y471 HydrophobicContact CD1-CE1 4.48Å; L428-Y471 HydrophobicContact CD1-CE2 3.98Å; L428-L478 HydrophobicContact CB-CD1 4.18Å
429V98.4Very high97Very high0 Ų037.1 Ų37.10%019%0.189CC..EExtended strand (participates in β ladder)trans-120.8121.9178.8-171.90000109.3M406 A422 Q427 L431 K436 F438 T439M406-V429 HydrophobicContact CE-CB 3.62Å; M406-V429 HydrophobicContact CE-CG1 3.81Å; M406-V429 HydrophobicContact CE-CG2 3.64Å; A422-V429 HydrophobicContact CB-CB 4.35Å; A422-V429 PolarHBondContact N-O 3.29Å; A422-V429 PolarHBondContact O-N 2.9Å; Q427-V429 HydrophobicContact CG-CG2 4.1Å; V429-L431 HydrophobicContact CB-CD1 4.41Å; V429-L431 HydrophobicContact CG1-CD1 4Å; V429-L431 HydrophobicContact CG1-CG 4.32Å; V429-K436 HydrophobicContact CG1-CB 4.18Å; V429-K436 HydrophobicContact CG1-CD 4.09Å; V429-K436 HydrophobicContact CG1-CG 3.83Å; V429-F438 WeakPolarHBondContact CA-O 3.37Å; V429-T439 HydrophobicContact CG2-CG2 4.26Å
430L98.3Very high97Very high0 Ų038.5 Ų38.50%020%0.197CC..EExtended strand (participates in β ladder)trans-96.5129.6172.5-167.868.4000109F419 V437 F438 I473 L478F419-L430 HydrophobicContact CB-CD1 4.01Å; F419-L430 HydrophobicContact CD1-CD1 4.14Å; F419-L430 HydrophobicContact CD1-CD2 3.94Å; F419-L430 HydrophobicContact CD1-CG 3.98Å; F419-L430 HydrophobicContact CE1-CD2 4.18Å; F419-L430 HydrophobicContact CG-CD1 4.33Å; L430-V437 HydrophobicContact CB-CG2 4.3Å; L430-V437 HydrophobicContact CD2-CG2 4.29Å; L430-V437 HydrophobicContact CG-CG2 4.14Å; L430-V437 VanDerWaalsContact O-CG2 3.31Å; L430-V437 WeakPolarHBondContact O-CG2 3.37Å; L430-V437 PolarHBondContact O-N 3.13Å; L430-F438 HydrophobicContact CB-CB 4.21Å; L430-F438 PolarHBondContact N-O 3.34Å; L430-F438 PolarHBondContact O-N 3.48Å; L430-I473 HydrophobicContact CD2-CG2 4.21Å; L430-L478 HydrophobicContact CB-CD1 4.24Å; L430-L478 HydrophobicContact CB-CG 4.33Å; L430-L478 HydrophobicContact CD1-CD2 4.43Å; L430-L478 HydrophobicContact CD2-CD2 4.47Å; L430-L478 HydrophobicContact CD2-CG 4.26Å
431L98.2Very high96.8Very high0 Ų042.2 Ų42.20%022%0.216CC..EExtended strand (participates in β ladder)trans-120149.2177.6-53.488.1000110.6L388 V404 F419 T420 A422 V429 K435 K436L388-L431 HydrophobicContact CD2-CD1 3.96Å; L388-L431 HydrophobicContact CD2-CD2 4.29Å; V404-L431 HydrophobicContact CB-CD2 4.18Å; V404-L431 HydrophobicContact CG1-CD2 3.77Å; V404-L431 HydrophobicContact CG2-CD2 4.21Å; F419-L431 WeakPolarHBondContact CA-O 3.27Å; T420-L431 HydrophobicContact CG2-CD1 4.35Å; T420-L431 PolarHBondContact N-O 3.33Å; T420-L431 WeakPolarHBondContact O-CD1 3.46Å; T420-L431 PolarHBondContact O-N 3.39Å; A422-L431 HydrophobicContact CB-CD1 4.08Å; V429-L431 HydrophobicContact CB-CD1 4.41Å; V429-L431 HydrophobicContact CG1-CD1 4Å; V429-L431 HydrophobicContact CG1-CG 4.32Å; L431-K435 CarbonylContact C-O 3.53Å; L431-K435 WeakPolarHBondContact CA-O 3.27Å; L431-K435 VanDerWaalsContact CB-O 3.32Å; L431-K435 WeakPolarHBondContact CB-O 3.35Å; L431-K436 HydrophobicContact CD2-CG 4.3Å; L431-K436 HydrophobicContact CG-CG 4.43Å
432K95.9Very high96.4Very high71 Ų7149.7 Ų49.731%0.30926%0.256SS..EExtended strand (participates in β ladder)trans-143.9140171.3-174.8173.3-177.3166.30108.4F419 K434 K435 V437F419-K432 HydrophobicContact CD1-CB 4.06Å; F419-K432 HydrophobicContact CD1-CD 4.31Å; F419-K432 HydrophobicContact CD1-CG 4.45Å; F419-K432 HydrophobicContact CE1-CB 4.14Å; F419-K432 HydrophobicContact CE1-CD 3.73Å; F419-K432 HydrophobicContact CE1-CG 4.34Å; F419-K432 HydrophobicContact CZ-CD 4.11Å; K432-K434 PolarHBondContact O-N 2.96Å; K432-K435 PolarHBondContact N-O 3.23Å; K432-K435 PolarHBondContact O-N 3.1Å; K432-V437 HydrophobicContact CB-CG1 3.85Å; K432-V437 HydrophobicContact CB-CG2 4.21Å
433D92.8Very high96Very high130 Ų13051 Ų5170%0.69526%0.263SS*.THydrogen-bonded Turntrans50.942.5-178.3-53.3-45.3000112.7K435D433-K435 PolarHBondContact O-N 3.33Å
434K94.4Very high95.8Very high65 Ų6555 Ų5528%0.28331%0.305SS..THydrogen-bonded Turntrans60.424.7-179-48.8179.4179-178.10114.2D378 Y390 D402 V404 K432D378-K434 WeakPolarHBondContact OD2-CE 3.48Å; D378-K434 IonicContact OD2-NZ 3.49Å; D378-K434 PolarHBondContact OD2-NZ 3.11Å; Y390-K434 HydrophobicContact CD1-CD 4.43Å; Y390-K434 HydrophobicContact CD1-CG 3.92Å; Y390-K434 HydrophobicContact CD2-CB 4.2Å; Y390-K434 HydrophobicContact CD2-CD 4.29Å; Y390-K434 HydrophobicContact CD2-CG 3.89Å; Y390-K434 HydrophobicContact CE1-CG 4.21Å; Y390-K434 HydrophobicContact CE2-CB 4.22Å; Y390-K434 HydrophobicContact CE2-CG 4.2Å; Y390-K434 HydrophobicContact CG-CD 3.97Å; Y390-K434 HydrophobicContact CG-CG 3.77Å; D402-K434 WeakPolarHBondContact OD1-CD 3.22Å; D402-K434 IonicContact OD1-NZ 2.75Å; D402-K434 PolarHBondContact OD1-NZ 2.94Å; V404-K434 HydrophobicContact CG2-CB 4.49Å; V404-K434 WeakPolarHBondContact CG2-O 3.43Å; K432-K434 PolarHBondContact O-N 2.96Å
435K95.9Very high95.6Very high148 Ų14856.2 Ų56.264%0.64331%0.31SS*.EExtended strand (participates in β ladder)trans-127.8141.9177.4-66.2176.9-175174.70110.8L431 K432 D433 V437L431-K435 CarbonylContact C-O 3.53Å; L431-K435 WeakPolarHBondContact CA-O 3.27Å; L431-K435 VanDerWaalsContact CB-O 3.32Å; L431-K435 WeakPolarHBondContact CB-O 3.35Å; K432-K435 PolarHBondContact N-O 3.23Å; K432-K435 PolarHBondContact O-N 3.1Å; D433-K435 PolarHBondContact O-N 3.33Å; K435-V437 PolarHBondContact O-N 3.15Å
436K97.6Very high95.7Very high68 Ų6855 Ų5530%0.29630%0.302SS..EExtended strand (participates in β ladder)trans-63.9118.7169.7-58.4-179-175.61700108.5V404 K405 D407 V429 L431V404-K436 HydrophobicContact CG1-CG 4.18Å; K405-K436 WeakPolarHBondContact O-CE 3.34Å; K405-K436 PolarHBondContact O-NZ 2.91Å; D407-K436 IonicContact OD1-NZ 3.24Å; D407-K436 PolarHBondContact OD1-NZ 3.21Å; D407-K436 VanDerWaalsContact OD1-NZ 3.13Å; D407-K436 IonicContact OD2-NZ 3.13Å; D407-K436 PolarHBondContact OD2-NZ 3.06Å; V429-K436 HydrophobicContact CG1-CB 4.18Å; V429-K436 HydrophobicContact CG1-CD 4.09Å; V429-K436 HydrophobicContact CG1-CG 3.83Å; L431-K436 HydrophobicContact CD2-CG 4.3Å; L431-K436 HydrophobicContact CG-CG 4.43Å
437V97.9Very high95.9Very high48 Ų4853.4 Ų53.429%0.29129%0.286SS..EExtended strand (participates in β ladder)trans-106.5-22.8178-64.80000112.5L430 K432 K435 N476L430-V437 HydrophobicContact CB-CG2 4.3Å; L430-V437 HydrophobicContact CD2-CG2 4.29Å; L430-V437 HydrophobicContact CG-CG2 4.14Å; L430-V437 VanDerWaalsContact O-CG2 3.31Å; L430-V437 WeakPolarHBondContact O-CG2 3.37Å; L430-V437 PolarHBondContact O-N 3.13Å; K432-V437 HydrophobicContact CB-CG1 3.85Å; K432-V437 HydrophobicContact CB-CG2 4.21Å; K435-V437 PolarHBondContact O-N 3.15Å; V437-N476 HydrophobicContact CB-CB 3.98Å; V437-N476 HydrophobicContact CG2-CB 4Å
438F97.8Very high95.9Very high55 Ų5555.4 Ų55.424%0.24130%0.295CS..EExtended strand (participates in β ladder)trans-156146.2175-176.8-104.3000111.2V429 L430 L440 N476 T477 L478V429-F438 WeakPolarHBondContact CA-O 3.37Å; L430-F438 HydrophobicContact CB-CB 4.21Å; L430-F438 PolarHBondContact N-O 3.34Å; L430-F438 PolarHBondContact O-N 3.48Å; F438-L440 HydrophobicContact CE1-CB 3.86Å; F438-L440 HydrophobicContact CE1-CD1 4.48Å; F438-L440 HydrophobicContact CZ-CD1 4.45Å; F438-N476 WeakPolarHBondContact CB-O 3.47Å; F438-T477 HydrophobicContact CD2-CG2 3.75Å; F438-T477 HydrophobicContact CE2-CG2 4.05Å; F438-T477 HydrophobicContact CG-CG2 4.33Å; F438-L478 HydrophobicContact CD1-CB 4Å; F438-L478 HydrophobicContact CD1-CD1 4.45Å; F438-L478 HydrophobicContact CD1-CG 4.28Å; F438-L478 HydrophobicContact CE1-CB 3.81Å; F438-L478 WeakPolarHBondContact CE1-O 3.43Å
439T97.6Very high95.9Very high47 Ų4755.9 Ų55.929%0.28830%0.298SS..EExtended strand (participates in β ladder)trans-130131173-63.50000107.8Q427 L428 V429 D441Q427-T439 HydrophobicContact CB-CG2 4.35Å; L428-T439 CarbonylContact O-C 3.52Å; L428-T439 WeakPolarHBondContact O-CA 3.3Å; V429-T439 HydrophobicContact CG2-CG2 4.26Å; T439-D441 WeakPolarHBondContact CG2-OD1 3.34Å
440L96.5Very high95.9Very high46 Ų4655.9 Ų55.924%0.24130%0.298CS..EExtended strand (participates in β ladder)trans-112.6110.8172.1-173.963.1000109.1Q427 L428 F438 L443 Y471Q427-L440 WeakPolarHBondContact CA-O 3.38Å; L428-L440 HydrophobicContact CB-CB 4.31Å; L428-L440 HydrophobicContact CD1-CD2 4.38Å; L428-L440 PolarHBondContact N-O 3.04Å; L428-L440 PolarHBondContact O-N 3.32Å; F438-L440 HydrophobicContact CE1-CB 3.86Å; F438-L440 HydrophobicContact CE1-CD1 4.48Å; F438-L440 HydrophobicContact CZ-CD1 4.45Å; L440-L443 HydrophobicContact CB-CD2 4.41Å; L440-L443 HydrophobicContact CD2-CD2 3.75Å; L440-L443 HydrophobicContact CG-CD2 3.82Å; L440-Y471 HydrophobicContact CD2-CD1 4.26Å; L440-Y471 HydrophobicContact CD2-CE1 3.66Å
441D93.8Very high95.9Very high84 Ų8456.6 Ų56.645%0.44930%0.302SS..EExtended strand (participates in β ladder)trans-98.6171.7174.7-56.9-53.2000111Q427 T439 L443Q427-D441 VanDerWaalsContact CB-OD1 3.28Å; Q427-D441 WeakPolarHBondContact CB-OD1 3.35Å; T439-D441 WeakPolarHBondContact CG2-OD1 3.34Å; D441-L443 PolarHBondContact O-N 2.86Å
442N89.5Confident95.9Very high158 Ų15857 Ų5785%0.84530%0.304SS*.  trans56.348.1173.8-56.8-60.1000113.5G444N442-G444 PolarHBondContact O-N 2.78Å
443L91.7Very high95.9Very high26 Ų2655 Ų5514%0.13630%0.296CS..  trans-59.4-21.1-177-58.9170.7000114.1L428 L440 D441 Y445 A447L428-L443 HydrophobicContact CD1-CD1 4.47Å; L428-L443 HydrophobicContact CD1-CD2 3.75Å; L428-L443 HydrophobicContact CD2-CD1 4.24Å; L428-L443 HydrophobicContact CG-CD1 3.89Å; L428-L443 HydrophobicContact CG-CD2 3.79Å; L428-L443 HydrophobicContact CG-CG 4.48Å; L440-L443 HydrophobicContact CB-CD2 4.41Å; L440-L443 HydrophobicContact CD2-CD2 3.75Å; L440-L443 HydrophobicContact CG-CD2 3.82Å; D441-L443 PolarHBondContact O-N 2.86Å; L443-Y445 HydrophobicContact CB-CD1 3.95Å; L443-Y445 HydrophobicContact CB-CE1 3.79Å; L443-Y445 WeakPolarHBondContact O-CD1 3.23Å; L443-Y445 PolarHBondContact O-N 2.9Å; L443-A447 HydrophobicContact CD1-CB 3.87Å
444G92.5Very high96.1Very high86 Ų8651.5 Ų51.589%0.88728%0.281SS*.SBendtrans78.7-2.8-173.900000114.1N442N442-G444 PolarHBondContact O-N 2.78Å
445Y95.3Very high96.1Very high26 Ų2650.9 Ų50.910%0.10229%0.293CS..SBendtrans-144.9167173.166-84.3000109.5L443 A447 V461 H469 Y471L443-Y445 HydrophobicContact CB-CD1 3.95Å; L443-Y445 HydrophobicContact CB-CE1 3.79Å; L443-Y445 WeakPolarHBondContact O-CD1 3.23Å; L443-Y445 PolarHBondContact O-N 2.9Å; Y445-A447 HydrophobicContact CE2-CB 3.9Å; Y445-V461 HydrophobicContact CE2-CG1 4.15Å; Y445-V461 WeakPolarHBondContact OH-CG1 3.24Å; Y445-H469 AromaticContact CD1-CD2 3.96Å; Y445-H469 AromaticContact CD1-CE1 3.69Å; Y445-H469 AromaticContact CD1-NE2 3.53Å; Y445-H469 AromaticContact CD2-CD2 3.95Å; Y445-H469 AromaticContact CD2-NE2 3.84Å; Y445-H469 HydrophobicContact CE1-CB 4.35Å; Y445-H469 AromaticContact CE1-CD2 3.54Å; Y445-H469 AromaticContact CE1-CE1 3.72Å; Y445-H469 AromaticContact CE1-CG 3.65Å; Y445-H469 AromaticContact CE1-ND1 3.79Å; Y445-H469 AromaticContact CE1-NE2 3.6Å; Y445-H469 AromaticContact CE2-CD2 3.53Å; Y445-H469 AromaticContact CE2-NE2 3.9Å; Y445-H469 AromaticContact CG-NE2 3.66Å; Y445-H469 AromaticContact CZ-CD2 3.31Å; Y445-H469 AromaticContact CZ-CG 3.63Å; Y445-H469 AromaticContact CZ-NE2 3.79Å; Y445-Y471 PolarHBondContact OH-OH 3.04Å
446E96.8Very high96Very high52 Ų5244.3 Ų44.324%0.24327%0.267CS..  trans-93.7114.6173-179.667.3-170.600109.2K411 G463 N464K411-E446 WeakPolarHBondContact CE-OE1 3.43Å; K411-E446 IonicContact NZ-OE1 2.87Å; K411-E446 PolarHBondContact NZ-OE1 3.34Å; E446-G463 CarbonylContact O-C 3.57Å; E446-G463 VanDerWaalsContact O-CA 3.31Å; E446-G463 WeakPolarHBondContact O-CA 3.47Å; E446-N464 HydrophobicContact CB-CB 4.34Å; E446-N464 WeakPolarHBondContact CB-ND2 3.44Å; E446-N464 PolarHBondContact N-OD1 3.33Å; E446-N464 PolarHBondContact O-N 3.09Å
447A97.6Very high95.8Very high0 Ų045.1 Ų45.10%028%0.277CS..EExtended strand (participates in β ladder)trans-75.1137.7176.500000111.2K411 V423 L428 L443 Y445 V461K411-A447 PolarHBondContact NZ-O 3.18Å; V423-A447 HydrophobicContact CG1-CB 3.5Å; V423-A447 VanDerWaalsContact CG1-CB 3.5Å; L428-A447 HydrophobicContact CD2-CB 4.06Å; L443-A447 HydrophobicContact CD1-CB 3.87Å; Y445-A447 HydrophobicContact CE2-CB 3.9Å; A447-V461 HydrophobicContact CB-CG1 3.69Å
448E97.4Very high95.8Very high53 Ų5344.4 Ų44.425%0.24827%0.273CS..EExtended strand (participates in β ladder)trans-112.3-48.5-179.8-61.9-62.6174.400111.6K411 G462 N464 I491K411-E448 IonicContact NZ-OE1 2.91Å; K411-E448 IonicContact NZ-OE2 3.67Å; K411-E448 PolarHBondContact NZ-OE2 3.01Å; E448-G462 PolarHBondContact N-O 3.34Å; E448-N464 HydrophobicContact CG-CB 4.3Å; E448-I491 WeakPolarHBondContact CB-O 3.45Å
449V97.9Very high95.8Very high11 Ų1141.9 Ų41.97%0.06726%0.262CS..EExtended strand (participates in β ladder)trans-140.5138.5-175.4-175.60000110V461 G462 M494V449-V461 CarbonylContact O-C 3.59Å; V449-V461 WeakPolarHBondContact O-CA 3.2Å; V449-G462 PolarHBondContact N-O 3.45Å; V449-G462 PolarHBondContact O-N 2.95Å; V449-M494 HydrophobicContact CB-CG 4.21Å; V449-M494 HydrophobicContact CG1-CG 3.69Å
450G97.8Very high95.8Very high0 Ų039.6 Ų39.60%025%0.249CC..EExtended strand (participates in β ladder)trans-131.8138.4176.800000110.8S414 V423 A460S414-G450 VanDerWaalsContact CB-O 3.31Å; S414-G450 WeakPolarHBondContact CB-O 3.4Å; V423-G450 VanDerWaalsContact CG2-N 3.32Å; G450-A460 CarbonylContact C-O 3.53Å; G450-A460 VanDerWaalsContact CA-O 3.3Å; G450-A460 WeakPolarHBondContact CA-O 3.15Å
451V98.3Very high95.9Very high14 Ų1437.5 Ų37.59%0.08524%0.237CC..EExtended strand (participates in β ladder)trans-133.8139.5178.9-66.90000111.2S414 A459 A460 M494 Y496 L503S414-V451 WeakPolarHBondContact OG-CA 3.24Å; V451-A459 CarbonylContact O-C 3.58Å; V451-A459 WeakPolarHBondContact O-CA 3.36Å; V451-A460 HydrophobicContact CG2-CB 4.05Å; V451-A460 PolarHBondContact N-O 3.1Å; V451-A460 PolarHBondContact O-N 2.97Å; V451-M494 HydrophobicContact CG1-CG 4Å; V451-M494 VanDerWaalsContact CG1-O 3.3Å; V451-M494 WeakPolarHBondContact CG1-O 3.35Å; V451-M494 HydrophobicContact CG2-CG 3.9Å; V451-M494 HydrophobicContact CG2-SD 3.69Å; V451-Y496 HydrophobicContact CB-CD2 4.29Å; V451-Y496 HydrophobicContact CG2-CD2 3.79Å; V451-Y496 HydrophobicContact CG2-CE2 3.72Å; V451-L503 HydrophobicContact CG2-CD1 4.05Å
452I98.2Very high96.1Very high8 Ų833.5 Ų33.54%0.04122%0.216CC..EExtended strand (participates in β ladder)trans-94.3133.1173.1-52.7178.4000108.4S414 F419 L421 I473S414-I452 PolarHBondContact OG-N 3.13Å; F419-I452 HydrophobicContact CB-CD1 3.99Å; L421-I452 HydrophobicContact CB-CD1 3.74Å; L421-I452 HydrophobicContact CB-CG1 3.71Å; L421-I452 HydrophobicContact CD2-CG1 4.31Å; I452-I473 HydrophobicContact CD1-CD1 4.4Å; I452-I473 HydrophobicContact CG1-CD1 4.48Å; I452-I473 HydrophobicContact CG2-CD1 3.75Å
453H97.7Very high96.5Very high30 Ų3026 Ų2614%0.13918%0.176CC..  trans-56.7143172.8-178.2-93.4000110.4S416 G455 G456 T458 Y496 G500S416-H453 PolarHBondContact OG-O 3.43Å; H453-G455 PolarHBondContact ND1-N 2.93Å; H453-G455 PolarHBondContact O-N 2.84Å; H453-G456 PolarHBondContact O-N 3.33Å; H453-T458 WeakPolarHBondContact CB-O 3.19Å; H453-T458 PolarHBondContact N-O 3.46Å; H453-Y496 HydrophobicContact CB-CD2 4.33Å; H453-Y496 HydrophobicContact CB-CE1 4.43Å; H453-Y496 HydrophobicContact CB-CE2 3.97Å; H453-Y496 AromaticContact CD2-CD1 3.7Å; H453-Y496 AromaticContact CD2-CE1 3.59Å; H453-G500 WeakPolarHBondContact NE2-CA 3.43Å; H453-G500 PolarHBondContact NE2-O 3.41Å; H453-G500 VanDerWaalsContact NE2-O 3.09Å
454P96.2Very high96.8Very high57 Ų5728.5 Ų28.537%0.3719%0.189SC..THydrogen-bonded Turntrans-55.8-25.8-179.9-28.936.2000114.7S416 G456 S497S416-P454 WeakPolarHBondContact OG-CA 3.31Å; S416-P454 PolarHBondContact OG-O 3.41Å; P454-G456 VanDerWaalsContact C-N 3.28Å; P454-G456 PolarHBondContact O-N 3.09Å; P454-S497 WeakPolarHBondContact CG-O 3.46Å
455G94.2Very high97Very high52 Ų5227.5 Ų27.554%0.53616%0.164SC..THydrogen-bonded Turntrans-74.1-7.1172.700000115.7H453 T457H453-G455 PolarHBondContact ND1-N 2.93Å; H453-G455 PolarHBondContact O-N 2.84Å; G455-T457 VanDerWaalsContact C-N 3.31Å; G455-T457 PolarHBondContact O-N 3.18Å
456G93.8Very high97.2Very high9 Ų926.4 Ų26.49%0.09316%0.16CC..SBendtrans75.85.9173.700000116.5H453 P454H453-G456 PolarHBondContact O-N 3.33Å; P454-G456 VanDerWaalsContact C-N 3.28Å; P454-G456 PolarHBondContact O-N 3.09Å
457T94Very high97.2Very high85 Ų8526.9 Ų26.952%0.52116%0.162SC..SBendtrans-104.7-15-172.855.20000114.8G455 I473G455-T457 VanDerWaalsContact C-N 3.31Å; G455-T457 PolarHBondContact O-N 3.18Å; T457-I473 PolarHBondContact O-N 2.71Å
458T96.7Very high97.3Very high34 Ų3426.9 Ų26.921%0.20916%0.162CC..EExtended strand (participates in β ladder)trans-138.2136.5-172.1-550000109.4H453 Y471H453-T458 WeakPolarHBondContact CB-O 3.19Å; H453-T458 PolarHBondContact N-O 3.46Å; T458-Y471 CarbonylContact C-O 3.57Å; T458-Y471 WeakPolarHBondContact CA-O 3.26Å; T458-Y471 WeakPolarHBondContact CG2-O 3.38Å
459A97.8Very high97.3Very high1 Ų125.3 Ų25.31%0.00815%0.154CC..EExtended strand (participates in β ladder)trans-113.8132.3171.500000109.5L421 V451 Y471 I473 L478L421-A459 HydrophobicContact CD2-CB 3.87Å; V451-A459 CarbonylContact O-C 3.58Å; V451-A459 WeakPolarHBondContact O-CA 3.36Å; A459-Y471 PolarHBondContact N-O 3.08Å; A459-Y471 PolarHBondContact O-N 2.83Å; A459-I473 HydrophobicContact CB-CD1 4.46Å; A459-I473 HydrophobicContact CB-CG1 4.47Å; A459-L478 HydrophobicContact CB-CD2 4Å
460A98.3Very high97.3Very high0 Ų025.2 Ų25.20%015%0.153CC..EExtended strand (participates in β ladder)trans-107.2132.3172.100000109.1G450 V451 V468 L470 M494 Y496 L503G450-A460 CarbonylContact C-O 3.53Å; G450-A460 VanDerWaalsContact CA-O 3.3Å; G450-A460 WeakPolarHBondContact CA-O 3.15Å; V451-A460 HydrophobicContact CG2-CB 4.05Å; V451-A460 PolarHBondContact N-O 3.1Å; V451-A460 PolarHBondContact O-N 2.97Å; A460-V468 HydrophobicContact CB-CG1 3.79Å; A460-L470 HydrophobicContact CB-CD2 3.66Å; A460-M494 HydrophobicContact CB-SD 4.36Å; A460-Y496 HydrophobicContact CB-CE2 4.17Å; A460-L503 HydrophobicContact CB-CD2 3.98Å
461V98.6Very high97.3Very high1 Ų125.4 Ų25.41%0.00615%0.154CC..EExtended strand (participates in β ladder)trans-127.3114.9-178-177.50000109.7L421 L428 Y445 A447 V449 V468 H469 Y471L421-V461 HydrophobicContact CD2-CG2 4.36Å; L428-V461 HydrophobicContact CD1-CG1 4.38Å; L428-V461 HydrophobicContact CD1-CG2 3.84Å; L428-V461 HydrophobicContact CD2-CG1 3.85Å; L428-V461 HydrophobicContact CD2-CG2 4.13Å; Y445-V461 HydrophobicContact CE2-CG1 4.15Å; Y445-V461 WeakPolarHBondContact OH-CG1 3.24Å; A447-V461 HydrophobicContact CB-CG1 3.69Å; V449-V461 CarbonylContact O-C 3.59Å; V449-V461 WeakPolarHBondContact O-CA 3.2Å; V461-V468 CarbonylContact O-C 3.47Å; V461-V468 WeakPolarHBondContact O-CA 3.26Å; V461-H469 PolarHBondContact N-O 2.91Å; V461-H469 PolarHBondContact O-N 3.29Å; V461-Y471 HydrophobicContact CB-CD2 4.4Å; V461-Y471 HydrophobicContact CB-CE2 3.95Å; V461-Y471 HydrophobicContact CG2-CD2 3.86Å; V461-Y471 HydrophobicContact CG2-CE2 3.79Å
462G98.3Very high97.3Very high0 Ų025.5 Ų25.50%016%0.156CC..EExtended strand (participates in β ladder)trans-81.4131.5173.900000111.8E448 V449 K467 M494E448-G462 PolarHBondContact N-O 3.34Å; V449-G462 PolarHBondContact N-O 3.45Å; V449-G462 PolarHBondContact O-N 2.95Å; G462-K467 WeakPolarHBondContact CA-O 3.45Å; G462-M494 VanDerWaalsContact N-CE 3.3Å
463G97.9Very high97.2Very high0 Ų026.1 Ų26.10%016%0.159CC..EExtended strand (participates in β ladder)trans-108.2165.4178.500000114E446 D465 G466 K467 I491E446-G463 CarbonylContact O-C 3.57Å; E446-G463 VanDerWaalsContact O-CA 3.31Å; E446-G463 WeakPolarHBondContact O-CA 3.47Å; G463-D465 WeakPolarHBondContact CA-OD1 3.28Å; G463-D465 PolarHBondContact O-N 2.61Å; G463-G466 PolarHBondContact O-N 2.99Å; G463-K467 PolarHBondContact N-O 2.83Å; G463-I491 PolarHBondContact O-N 3.28Å
464N97.6Very high97Very high79 Ų7929.2 Ų29.242%0.42217%0.173SC..THydrogen-bonded Turntrans-71.2-11.7171.176.7-20.4000113.8E446 E448 G466 S490E446-N464 HydrophobicContact CB-CB 4.34Å; E446-N464 WeakPolarHBondContact CB-ND2 3.44Å; E446-N464 PolarHBondContact N-OD1 3.33Å; E446-N464 PolarHBondContact O-N 3.09Å; E448-N464 HydrophobicContact CG-CB 4.3Å; N464-G466 PolarHBondContact O-N 3.36Å; N464-S490 WeakPolarHBondContact CA-OG 3.44Å
465D97.6Very high96.9Very high65 Ų6529.3 Ų29.335%0.34819%0.185SC..THydrogen-bonded Turntrans-75-4174.563.5-14.1000112.9G463 K467 H469G463-D465 WeakPolarHBondContact CA-OD1 3.28Å; G463-D465 PolarHBondContact O-N 2.61Å; D465-K467 PolarHBondContact OD1-N 3.4Å; D465-K467 VanDerWaalsContact OD1-N 3.12Å; D465-H469 IonicContact OD1-NE2 2.7Å; D465-H469 IonicContact OD2-CE1 2.71Å; D465-H469 PolarHBondContact OD2-CE1 2.97Å; D465-H469 IonicContact OD2-NE2 2.91Å; D465-H469 PolarHBondContact OD2-NE2 3.39Å
466G97.9Very high96.9Very high3 Ų330.3 Ų30.33%0.03118%0.178CC..SBendtrans76.125.7-178.700000113.9G463 N464 N487 G489G463-G466 PolarHBondContact O-N 2.99Å; N464-G466 PolarHBondContact O-N 3.36Å; G466-N487 WeakPolarHBondContact O-CA 3.4Å; G466-N487 WeakPolarHBondContact O-CB 3.39Å; G466-N487 PolarHBondContact O-N 2.88Å; G466-G489 WeakPolarHBondContact CA-O 3.37Å
467K98.3Very high97.1Very high63 Ų6332.7 Ų32.727%0.27419%0.191SC..EExtended strand (participates in β ladder)trans-119.6152.9175.9-57.5-172.5-174.9-143.30111.7G462 G463 D465 T484 L485 E486G462-K467 WeakPolarHBondContact CA-O 3.45Å; G463-K467 PolarHBondContact N-O 2.83Å; D465-K467 PolarHBondContact OD1-N 3.4Å; D465-K467 VanDerWaalsContact OD1-N 3.12Å; K467-T484 HydrophobicContact CD-CG2 4.39Å; K467-L485 CarbonylContact C-O 3.57Å; K467-L485 VanDerWaalsContact CA-O 3.24Å; K467-L485 WeakPolarHBondContact CA-O 3.44Å; K467-E486 WeakPolarHBondContact CE-OE1 3.45Å; K467-E486 WeakPolarHBondContact CE-OE2 3.38Å; K467-E486 IonicContact NZ-OE1 3.27Å; K467-E486 PolarHBondContact NZ-OE1 3.37Å; K467-E486 IonicContact NZ-OE2 3.78Å
468V98.5Very high97.2Very high0 Ų029 Ų290%017%0.168CC..EExtended strand (participates in β ladder)trans-104.7115.9162.9-176.60000108.9A460 V461 L470 T484 L485 I491 M494 L503 V505A460-V468 HydrophobicContact CB-CG1 3.79Å; V461-V468 CarbonylContact O-C 3.47Å; V461-V468 WeakPolarHBondContact O-CA 3.26Å; V468-L470 HydrophobicContact CG1-CD2 4.32Å; V468-T484 CarbonylContact O-C 3.56Å; V468-T484 VanDerWaalsContact O-CA 3.23Å; V468-T484 WeakPolarHBondContact O-CA 3.4Å; V468-L485 HydrophobicContact CB-CB 4.02Å; V468-L485 HydrophobicContact CB-CD1 4.16Å; V468-L485 HydrophobicContact CB-CG 4.15Å; V468-L485 HydrophobicContact CG1-CD1 4.31Å; V468-L485 PolarHBondContact N-O 2.76Å; V468-L485 PolarHBondContact O-N 2.95Å; V468-I491 HydrophobicContact CG2-CD1 4.41Å; V468-I491 HydrophobicContact CG2-CG1 4.41Å; V468-M494 HydrophobicContact CB-CE 4.31Å; V468-M494 HydrophobicContact CG1-CE 3.91Å; V468-M494 HydrophobicContact CG1-SD 4.44Å; V468-M494 HydrophobicContact CG2-CE 3.54Å; V468-L503 HydrophobicContact CG1-CD2 4.24Å; V468-V505 HydrophobicContact CG2-CG1 4.02Å; V468-V505 HydrophobicContact CG2-CG2 4.03Å
469H98.2Very high97.1Very high20 Ų2032.2 Ų32.29%0.09318%0.179CC..EExtended strand (participates in β ladder)trans-91.4128.5178.9-60.5-94.3000109.8Y445 V461 D465 Y471 T484Y445-H469 AromaticContact CD1-CD2 3.96Å; Y445-H469 AromaticContact CD1-CE1 3.69Å; Y445-H469 AromaticContact CD1-NE2 3.53Å; Y445-H469 AromaticContact CD2-CD2 3.95Å; Y445-H469 AromaticContact CD2-NE2 3.84Å; Y445-H469 HydrophobicContact CE1-CB 4.35Å; Y445-H469 AromaticContact CE1-CD2 3.54Å; Y445-H469 AromaticContact CE1-CE1 3.72Å; Y445-H469 AromaticContact CE1-CG 3.65Å; Y445-H469 AromaticContact CE1-ND1 3.79Å; Y445-H469 AromaticContact CE1-NE2 3.6Å; Y445-H469 AromaticContact CE2-CD2 3.53Å; Y445-H469 AromaticContact CE2-NE2 3.9Å; Y445-H469 AromaticContact CG-NE2 3.66Å; Y445-H469 AromaticContact CZ-CD2 3.31Å; Y445-H469 AromaticContact CZ-CG 3.63Å; Y445-H469 AromaticContact CZ-NE2 3.79Å; V461-H469 PolarHBondContact N-O 2.91Å; V461-H469 PolarHBondContact O-N 3.29Å; D465-H469 IonicContact OD1-NE2 2.7Å; D465-H469 IonicContact OD2-CE1 2.71Å; D465-H469 PolarHBondContact OD2-CE1 2.97Å; D465-H469 IonicContact OD2-NE2 2.91Å; D465-H469 PolarHBondContact OD2-NE2 3.39Å; H469-Y471 HydrophobicContact CB-CE2 3.66Å; H469-T484 WeakPolarHBondContact ND1-CG2 3.4Å
470L97.8Very high96.9Very high8 Ų836.3 Ų36.34%0.04220%0.2CC..EExtended strand (participates in β ladder)trans-101.4126.7-178.8-61.1-177.5000111.7A460 V468 E481 K483 L485 Y521A460-L470 HydrophobicContact CB-CD2 3.66Å; V468-L470 HydrophobicContact CG1-CD2 4.32Å; L470-E481 PolarHBondContact O-N 3.24Å; L470-K483 HydrophobicContact CB-CB 4.46Å; L470-K483 HydrophobicContact CD1-CB 4.46Å; L470-K483 HydrophobicContact CD1-CD 3.9Å; L470-K483 HydrophobicContact CD1-CG 4.01Å; L470-K483 PolarHBondContact N-O 2.88Å; L470-L485 HydrophobicContact CD1-CD2 4.4Å; L470-Y521 HydrophobicContact CD1-CD1 4.4Å; L470-Y521 HydrophobicContact CD1-CD2 3.68Å; L470-Y521 HydrophobicContact CD1-CE1 4.35Å; L470-Y521 HydrophobicContact CD1-CE2 3.65Å; L470-Y521 HydrophobicContact CD1-CG 4.07Å; L470-Y521 HydrophobicContact CD2-CE1 4.26Å
471Y97.9Very high96.2Very high4 Ų440.9 Ų40.92%0.01622%0.222CC..EExtended strand (participates in β ladder)trans-117139.3177.8-59.7-94.6000110.2L428 L440 Y445 T458 A459 V461 H469 L478 K479 D480L428-Y471 HydrophobicContact CD1-CD2 4.49Å; L428-Y471 HydrophobicContact CD1-CE1 4.48Å; L428-Y471 HydrophobicContact CD1-CE2 3.98Å; L440-Y471 HydrophobicContact CD2-CD1 4.26Å; L440-Y471 HydrophobicContact CD2-CE1 3.66Å; Y445-Y471 PolarHBondContact OH-OH 3.04Å; T458-Y471 CarbonylContact C-O 3.57Å; T458-Y471 WeakPolarHBondContact CA-O 3.26Å; T458-Y471 WeakPolarHBondContact CG2-O 3.38Å; A459-Y471 PolarHBondContact N-O 3.08Å; A459-Y471 PolarHBondContact O-N 2.83Å; V461-Y471 HydrophobicContact CB-CD2 4.4Å; V461-Y471 HydrophobicContact CB-CE2 3.95Å; V461-Y471 HydrophobicContact CG2-CD2 3.86Å; V461-Y471 HydrophobicContact CG2-CE2 3.79Å; H469-Y471 HydrophobicContact CB-CE2 3.66Å; Y471-L478 HydrophobicContact CD1-CB 4.5Å; Y471-K479 CarbonylContact C-O 3.55Å; Y471-K479 WeakPolarHBondContact CA-O 3.28Å; Y471-D480 HydrophobicContact CD1-CB 3.92Å; Y471-D480 HydrophobicContact CE1-CB 3.7Å
472S96.9Very high95.7Very high17 Ų1743.8 Ų43.812%0.11925%0.252CS..EExtended strand (participates in β ladder)trans-88.7138.6167.565.50000110.7Q474 K479 E481S472-Q474 PolarHBondContact OG-NE2 2.7Å; S472-K479 PolarHBondContact N-O 3.15Å; S472-K479 PolarHBondContact O-N 3.18Å; S472-E481 VanDerWaalsContact CB-OE1 3.28Å; S472-E481 WeakPolarHBondContact CB-OE1 3.14Å; S472-E481 PolarHBondContact OG-OE1 2.96Å
473I96.8Very high95.5Very high21 Ų2147.9 Ų47.911%0.10827%0.269CS..EExtended strand (participates in β ladder)trans-89.4107.5173.3-58.7177.4000107.2F419 L430 I452 T457 A459 T477 L478F419-I473 HydrophobicContact CD2-CG2 4.13Å; F419-I473 HydrophobicContact CE1-CG2 4.44Å; F419-I473 HydrophobicContact CE2-CG2 3.91Å; F419-I473 HydrophobicContact CZ-CG2 4.08Å; L430-I473 HydrophobicContact CD2-CG2 4.21Å; I452-I473 HydrophobicContact CD1-CD1 4.4Å; I452-I473 HydrophobicContact CG1-CD1 4.48Å; I452-I473 HydrophobicContact CG2-CD1 3.75Å; T457-I473 PolarHBondContact O-N 2.71Å; A459-I473 HydrophobicContact CB-CD1 4.46Å; A459-I473 HydrophobicContact CB-CG1 4.47Å; I473-T477 WeakPolarHBondContact CA-O 3.32Å; I473-L478 HydrophobicContact CG1-CD2 3.86Å
474Q94.6Very high95.5Very high94 Ų9450.4 Ų50.444%0.43929%0.285SS..EExtended strand (participates in β ladder)trans-116.9106.5-177.7-59.7-169.513.200110.1S472 N476 T477S472-Q474 PolarHBondContact OG-NE2 2.7Å; Q474-N476 PolarHBondContact O-N 2.93Å; Q474-N476 VanDerWaalsContact O-N 3.09Å; Q474-T477 PolarHBondContact N-O 2.71Å; Q474-T477 PolarHBondContact O-N 2.55Å; Q474-T477 PolarHBondContact O-OG1 2.93Å
475G92.9Very high95.5Very high60 Ų6047.2 Ų47.262%0.61927%0.268SS*.THydrogen-bonded Turntrans61.4-112.8-170.400000109.8F419F419-G475 WeakPolarHBondContact CZ-O 3.27Å
476N95.6Very high95.5Very high73 Ų7349.5 Ų49.539%0.3928%0.276SS..THydrogen-bonded Turntrans-109.619178.8-75.2-7.7000112.7V437 F438 Q474V437-N476 HydrophobicContact CB-CB 3.98Å; V437-N476 HydrophobicContact CG2-CB 4Å; F438-N476 WeakPolarHBondContact CB-O 3.47Å; Q474-N476 PolarHBondContact O-N 2.93Å; Q474-N476 VanDerWaalsContact O-N 3.09Å
477T96.4Very high95.5Very high59 Ų5950.2 Ų50.236%0.36228%0.28SS..EExtended strand (participates in β ladder)trans-123.6155-173.664.70000112.2F438 I473 Q474F438-T477 HydrophobicContact CD2-CG2 3.75Å; F438-T477 HydrophobicContact CE2-CG2 4.05Å; F438-T477 HydrophobicContact CG-CG2 4.33Å; I473-T477 WeakPolarHBondContact CA-O 3.32Å; Q474-T477 PolarHBondContact N-O 2.71Å; Q474-T477 PolarHBondContact O-N 2.55Å; Q474-T477 PolarHBondContact O-OG1 2.93Å
478L96.3Very high95.5Very high8 Ų852.3 Ų52.34%0.04229%0.289CS..EExtended strand (participates in β ladder)trans-100.2123.2169.1-67.3166.7000108.5L421 L428 L430 F438 A459 Y471 I473L421-L478 HydrophobicContact CD1-CD1 3.8Å; L428-L478 HydrophobicContact CB-CD1 4.18Å; L430-L478 HydrophobicContact CB-CD1 4.24Å; L430-L478 HydrophobicContact CB-CG 4.33Å; L430-L478 HydrophobicContact CD1-CD2 4.43Å; L430-L478 HydrophobicContact CD2-CD2 4.47Å; L430-L478 HydrophobicContact CD2-CG 4.26Å; F438-L478 HydrophobicContact CD1-CB 4Å; F438-L478 HydrophobicContact CD1-CD1 4.45Å; F438-L478 HydrophobicContact CD1-CG 4.28Å; F438-L478 HydrophobicContact CE1-CB 3.81Å; F438-L478 WeakPolarHBondContact CE1-O 3.43Å; A459-L478 HydrophobicContact CB-CD2 4Å; Y471-L478 HydrophobicContact CD1-CB 4.5Å; I473-L478 HydrophobicContact CG1-CD2 3.86Å
479K95.4Very high95.4Very high101 Ų10152.8 Ų52.844%0.43929%0.294SS..EExtended strand (participates in β ladder)trans-110.8124.1175-174.6-169176.6-162.10109.6Y471 S472 E481Y471-K479 CarbonylContact C-O 3.55Å; Y471-K479 WeakPolarHBondContact CA-O 3.28Å; S472-K479 PolarHBondContact N-O 3.15Å; S472-K479 PolarHBondContact O-N 3.18Å; K479-E481 PolarHBondContact O-N 2.83Å
480D92.3Very high95.4Very high86 Ų8653 Ų5346%0.4630%0.298SS..EExtended strand (participates in β ladder)trans-68.7121.9172.3-169.4-9.4000109.8Y471 G482Y471-D480 HydrophobicContact CD1-CB 3.92Å; Y471-D480 HydrophobicContact CE1-CB 3.7Å; D480-G482 VanDerWaalsContact C-N 3.31Å; D480-G482 WeakPolarHBondContact OD1-CA 3.1Å; D480-G482 PolarHBondContact OD1-N 3.27Å
481E84.4Confident95.5Very high97 Ų9752.7 Ų52.745%0.45330%0.296SS..EExtended strand (participates in β ladder)trans-88.6-1.4176.8-64.1-63.9151.500112.1L470 S472 K479 K483L470-E481 PolarHBondContact O-N 3.24Å; S472-E481 VanDerWaalsContact CB-OE1 3.28Å; S472-E481 WeakPolarHBondContact CB-OE1 3.14Å; S472-E481 PolarHBondContact OG-OE1 2.96Å; K479-E481 PolarHBondContact O-N 2.83Å; E481-K483 PolarHBondContact O-N 2.89Å
482G88.6Confident95.5Very high61 Ų6153.8 Ų53.863%0.62930%0.303SS*.EExtended strand (participates in β ladder)trans68.59.3-177.300000113.8D480D480-G482 VanDerWaalsContact C-N 3.31Å; D480-G482 WeakPolarHBondContact OD1-CA 3.1Å; D480-G482 PolarHBondContact OD1-N 3.27Å
483K94.4Very high95.5Very high86 Ų8653.2 Ų53.237%0.37430%0.299SS..EExtended strand (participates in β ladder)trans-94.6121.3-179.1-176.4171.3175.3175.90110.1L470 E481 G520L470-K483 HydrophobicContact CB-CB 4.46Å; L470-K483 HydrophobicContact CD1-CB 4.46Å; L470-K483 HydrophobicContact CD1-CD 3.9Å; L470-K483 HydrophobicContact CD1-CG 4.01Å; L470-K483 PolarHBondContact N-O 2.88Å; E481-K483 PolarHBondContact O-N 2.89Å; K483-G520 WeakPolarHBondContact CE-O 3.27Å; K483-G520 PolarHBondContact NZ-O 2.92Å
484T96.9Very high95.6Very high54 Ų5452.4 Ų52.433%0.33130%0.295SS..EExtended strand (participates in β ladder)trans-119.8144.8178.659.80000111.9K467 V468 H469K467-T484 HydrophobicContact CD-CG2 4.39Å; V468-T484 CarbonylContact O-C 3.56Å; V468-T484 VanDerWaalsContact O-CA 3.23Å; V468-T484 WeakPolarHBondContact O-CA 3.4Å; H469-T484 WeakPolarHBondContact ND1-CG2 3.4Å
485L97.9Very high95.8Very high11 Ų1149 Ų496%0.05828%0.283CS..EExtended strand (participates in β ladder)trans-104.8131170.2-40.4178.1000108.4K467 V468 L470 L503 Y515 Y521K467-L485 CarbonylContact C-O 3.57Å; K467-L485 VanDerWaalsContact CA-O 3.24Å; K467-L485 WeakPolarHBondContact CA-O 3.44Å; V468-L485 HydrophobicContact CB-CB 4.02Å; V468-L485 HydrophobicContact CB-CD1 4.16Å; V468-L485 HydrophobicContact CB-CG 4.15Å; V468-L485 HydrophobicContact CG1-CD1 4.31Å; V468-L485 PolarHBondContact N-O 2.76Å; V468-L485 PolarHBondContact O-N 2.95Å; L470-L485 HydrophobicContact CD1-CD2 4.4Å; L485-L503 HydrophobicContact CD1-CD2 4.04Å; L485-Y515 HydrophobicContact CB-CE1 3.94Å; L485-Y515 HydrophobicContact CB-CE2 4.48Å; L485-Y515 HydrophobicContact CD1-CD1 4.12Å; L485-Y515 HydrophobicContact CD1-CD2 4.05Å; L485-Y515 HydrophobicContact CD1-CE1 4.31Å; L485-Y515 HydrophobicContact CD1-CE2 4.27Å; L485-Y515 HydrophobicContact CD1-CG 3.98Å; L485-Y521 HydrophobicContact CD1-CD1 3.7Å; L485-Y521 HydrophobicContact CD1-CG 4.09Å; L485-Y521 VanDerWaalsContact CD2-CB 3.43Å; L485-Y521 HydrophobicContact CD2-CG 4.15Å
486E97.6Very high96Very high113 Ų11347.1 Ų47.153%0.52826%0.257SS..EExtended strand (participates in β ladder)trans-90.1132.4-178-60.8-70.1160.500110.7K467 Y515K467-E486 WeakPolarHBondContact CE-OE1 3.45Å; K467-E486 WeakPolarHBondContact CE-OE2 3.38Å; K467-E486 IonicContact NZ-OE1 3.27Å; K467-E486 PolarHBondContact NZ-OE1 3.37Å; K467-E486 IonicContact NZ-OE2 3.78Å; E486-Y515 PolarHBondContact O-OH 2.93Å
487N98Very high96.2Very high19 Ų1943.6 Ų43.610%0.10224%0.238CC..  trans-121.7175.8175-69.276.6000110.4G466 I491 V505 Y515G466-N487 WeakPolarHBondContact O-CA 3.4Å; G466-N487 WeakPolarHBondContact O-CB 3.39Å; G466-N487 PolarHBondContact O-N 2.88Å; N487-I491 HydrophobicContact CB-CD1 3.6Å; N487-V505 WeakPolarHBondContact ND2-CG1 3.44Å; N487-Y515 PolarHBondContact ND2-OH 3.01Å; N487-Y515 PolarHBondContact OD1-OH 3.41Å
488K97.4Very high96.1Very high106 Ų10644.5 Ų44.546%0.46125%0.247SC..SBendtrans-82.6-19.1-173.8-51.5-57-176.3-163.90113.1D507 K509 V511 E526K488-D507 WeakPolarHBondContact CB-OD2 2.97Å; K488-D507 PolarHBondContact N-OD2 3.19Å; K488-K509 HydrophobicContact CB-CB 3.9Å; K488-K509 HydrophobicContact CB-CG 4.05Å; K488-K509 VanDerWaalsContact O-CG 3.26Å; K488-K509 WeakPolarHBondContact O-CG 3.24Å; K488-V511 HydrophobicContact CB-CG2 4.39Å; K488-V511 HydrophobicContact CG-CB 4.22Å; K488-V511 HydrophobicContact CG-CG1 4.46Å; K488-V511 HydrophobicContact CG-CG2 3.87Å; K488-E526 WeakPolarHBondContact CE-OE1 3.41Å; K488-E526 IonicContact NZ-OE1 2.84Å; K488-E526 PolarHBondContact NZ-OE1 3.44Å; K488-E526 IonicContact NZ-OE2 3.36Å; K488-E526 PolarHBondContact NZ-OE2 2.76Å
489G97.6Very high96.1Very high11 Ų1148.5 Ų48.511%0.11327%0.268CS..SBendtrans-170-167177.900000112.5G466 I491 D507 D508G466-G489 WeakPolarHBondContact CA-O 3.37Å; G489-I491 PolarHBondContact O-N 3.47Å; G489-D507 WeakPolarHBondContact O-CB 3.5Å; G489-D508 WeakPolarHBondContact CA-OD1 3.22Å
490S98.2Very high96.2Very high24 Ų2443.8 Ų43.817%0.16825%0.249CC..  trans-56.5131-174.8172.90000111.3N464 T492 D507 D508N464-S490 WeakPolarHBondContact CA-OG 3.44Å; S490-T492 PolarHBondContact O-N 3.29Å; S490-D507 CarbonylContact O-C 3.6Å; S490-D507 VanDerWaalsContact O-CA 3.3Å; S490-D507 WeakPolarHBondContact O-CA 3.3Å; S490-D507 WeakPolarHBondContact O-CB 3.46Å; S490-D508 PolarHBondContact N-OD1 2.59Å; S490-D508 PolarHBondContact O-N 3.24Å
491I98.6Very high96.5Very high2 Ų241.3 Ų41.31%0.0124%0.24CC..EExtended strand (participates in β ladder)trans-72.5129.4-176.2-50.6-51.7000110.4E448 G463 V468 N487 G489 M494 V505 D507E448-I491 WeakPolarHBondContact CB-O 3.45Å; G463-I491 PolarHBondContact O-N 3.28Å; V468-I491 HydrophobicContact CG2-CD1 4.41Å; V468-I491 HydrophobicContact CG2-CG1 4.41Å; N487-I491 HydrophobicContact CB-CD1 3.6Å; G489-I491 PolarHBondContact O-N 3.47Å; I491-M494 HydrophobicContact CG2-CE 3.64Å; I491-V505 HydrophobicContact CD1-CG1 3.68Å; I491-V505 HydrophobicContact CG1-CG1 4.34Å; I491-V505 HydrophobicContact CG2-CG1 3.65Å; I491-D507 HydrophobicContact CD1-CB 4.45Å
492T98Very high97.1Very high27 Ų2739.3 Ų39.317%0.16623%0.229CC..EExtended strand (participates in β ladder)trans-104-34.1-177.658.40000113.4S490 I506 D508 K533 P534S490-T492 PolarHBondContact O-N 3.29Å; T492-I506 PolarHBondContact N-O 2.91Å; T492-I506 WeakPolarHBondContact OG1-CD1 3.38Å; T492-I506 WeakPolarHBondContact OG1-CG1 3.15Å; T492-I506 PolarHBondContact OG1-O 2.77Å; T492-D508 HydrophobicContact CG2-CB 4.19Å; T492-K533 HydrophobicContact CG2-CD 3.71Å; T492-K533 HydrophobicContact CG2-CG 3.84Å; T492-P534 VanDerWaalsContact CB-O 3.27Å; T492-P534 WeakPolarHBondContact CB-O 3.47Å; T492-P534 PolarHBondContact OG1-O 2.95Å
493D98.4Very high97.6Very high5 Ų536.4 Ų36.43%0.02720%0.199CC..EExtended strand (participates in β ladder)trans-159.7160.2171.6-150.38.4000110.6K370 I506 S536 L537K370-D493 IonicContact NZ-OD1 2.7Å; K370-D493 PolarHBondContact NZ-OD1 2.87Å; K370-D493 IonicContact NZ-OD2 3.75Å; K370-D493 PolarHBondContact NZ-OD2 2.8Å; D493-I506 HydrophobicContact CB-CD1 3.63Å; D493-I506 HydrophobicContact CB-CG1 3.67Å; D493-I506 VanDerWaalsContact O-CG1 3.26Å; D493-I506 WeakPolarHBondContact O-CG1 3.41Å; D493-I506 PolarHBondContact O-N 2.91Å; D493-S536 WeakPolarHBondContact OD2-CA 3.42Å; D493-L537 HydrophobicContact CB-CB 4.27Å; D493-L537 PolarHBondContact OD2-N 2.95Å
494M98.3Very high97.8Very high4 Ų432.3 Ų32.32%0.0218%0.181CC..EExtended strand (participates in β ladder)trans-155.8154.9174.456.4172.860.200111.2V449 V451 A460 G462 V468 I491 L503 A504 V505V449-M494 HydrophobicContact CB-CG 4.21Å; V449-M494 HydrophobicContact CG1-CG 3.69Å; V451-M494 HydrophobicContact CG1-CG 4Å; V451-M494 VanDerWaalsContact CG1-O 3.3Å; V451-M494 WeakPolarHBondContact CG1-O 3.35Å; V451-M494 HydrophobicContact CG2-CG 3.9Å; V451-M494 HydrophobicContact CG2-SD 3.69Å; A460-M494 HydrophobicContact CB-SD 4.36Å; G462-M494 VanDerWaalsContact N-CE 3.3Å; V468-M494 HydrophobicContact CB-CE 4.31Å; V468-M494 HydrophobicContact CG1-CE 3.91Å; V468-M494 HydrophobicContact CG1-SD 4.44Å; V468-M494 HydrophobicContact CG2-CE 3.54Å; I491-M494 HydrophobicContact CG2-CE 3.64Å; M494-L503 HydrophobicContact CB-CD1 4.44Å; M494-A504 CarbonylContact C-O 3.49Å; M494-A504 WeakPolarHBondContact CA-O 3.35Å; M494-A504 WeakPolarHBondContact CB-O 3.31Å; M494-V505 HydrophobicContact CB-CG1 4.46Å; M494-V505 HydrophobicContact CB-CG2 4.18Å; M494-V505 HydrophobicContact CE-CG1 4.17Å; M494-V505 HydrophobicContact CE-CG2 4.41Å
495A98.3Very high97.9Very high22 Ų2229.8 Ų29.818%0.18217%0.165CC..EExtended strand (participates in β ladder)trans-157.9148172.300000111.5A504 L537 W539A495-A504 PolarHBondContact N-O 3.27Å; A495-A504 PolarHBondContact O-N 2.84Å; A495-L537 HydrophobicContact CB-CD2 3.57Å; A495-W539 PolarHBondContact O-NE1 2.63Å
496Y98.4Very high97.9Very high20 Ų2029.2 Ų29.28%0.07816%0.162CC..EExtended strand (participates in β ladder)trans-78.9149.6166.1-74.6-80.3000110.9V451 H453 A460 Y502 L503 V517 Y521V451-Y496 HydrophobicContact CB-CD2 4.29Å; V451-Y496 HydrophobicContact CG2-CD2 3.79Å; V451-Y496 HydrophobicContact CG2-CE2 3.72Å; H453-Y496 HydrophobicContact CB-CD2 4.33Å; H453-Y496 HydrophobicContact CB-CE1 4.43Å; H453-Y496 HydrophobicContact CB-CE2 3.97Å; H453-Y496 AromaticContact CD2-CD1 3.7Å; H453-Y496 AromaticContact CD2-CE1 3.59Å; A460-Y496 HydrophobicContact CB-CE2 4.17Å; Y496-Y502 CarbonylContact C-O 3.52Å; Y496-Y502 VanDerWaalsContact CA-O 3.25Å; Y496-Y502 WeakPolarHBondContact CA-O 3.41Å; Y496-Y502 WeakPolarHBondContact CD1-O 3.48Å; Y496-L503 HydrophobicContact CD1-CB 3.89Å; Y496-L503 HydrophobicContact CD1-CD1 4.11Å; Y496-L503 HydrophobicContact CD2-CD1 4.09Å; Y496-L503 HydrophobicContact CE1-CB 3.7Å; Y496-L503 HydrophobicContact CE1-CD1 4.08Å; Y496-L503 HydrophobicContact CE1-CD2 4.38Å; Y496-L503 HydrophobicContact CE1-CG 4.26Å; Y496-L503 HydrophobicContact CE2-CD1 4.05Å; Y496-L503 HydrophobicContact CG-CD1 4.12Å; Y496-V517 HydrophobicContact CD1-CG2 4.16Å; Y496-V517 HydrophobicContact CE1-CG2 3.81Å; Y496-Y521 AromaticContact CE1-CE1 3.95Å; Y496-Y521 HydrophobicContact CE1-CE1 3.95Å; Y496-Y521 PolarHBondContact OH-OH 3.21Å
497S98.1Very high98Very high0 Ų023.9 Ų23.90%014%0.137CC..  trans-60.8158.1163.758.90000110.1P454 D499 G500 A501 Y502P454-S497 WeakPolarHBondContact CG-O 3.46Å; S497-D499 VanDerWaalsContact CB-OD1 3.32Å; S497-D499 WeakPolarHBondContact CB-OD1 3.38Å; S497-D499 PolarHBondContact O-N 3.27Å; S497-D499 PolarHBondContact OG-OD1 3.5Å; S497-G500 WeakPolarHBondContact O-CA 3.39Å; S497-G500 PolarHBondContact O-N 2.89Å; S497-A501 PolarHBondContact OG-N 3.47Å; S497-A501 VanDerWaalsContact OG-N 3.1Å; S497-Y502 PolarHBondContact N-O 2.87Å; S497-Y502 PolarHBondContact OG-N 3.11Å; S497-Y502 PolarHBondContact OG-O 3.46Å
498S95.1Very high98Very high77 Ų7725.8 Ų25.854%0.53815%0.147SC..THydrogen-bonded Turntrans-62.6-31-173.9-49.70000112.4N543S498-N543 WeakPolarHBondContact CA-OD1 3.48Å; S498-N543 WeakPolarHBondContact CB-OD1 3.36Å; S498-N543 PolarHBondContact N-OD1 2.83Å; S498-N543 PolarHBondContact OG-OD1 3.41Å
499D96.5Very high98Very high92 Ų9226.1 Ų26.149%0.49215%0.149SC..THydrogen-bonded Turntrans-84.4-7.6174.665.7-4.5000114S497 A501 N543S497-D499 VanDerWaalsContact CB-OD1 3.32Å; S497-D499 WeakPolarHBondContact CB-OD1 3.38Å; S497-D499 PolarHBondContact O-N 3.27Å; S497-D499 PolarHBondContact OG-OD1 3.5Å; D499-A501 VanDerWaalsContact C-N 3.27Å; D499-A501 PolarHBondContact O-N 2.83Å; D499-A501 WeakPolarHBondContact OD1-CB 3.3Å; D499-A501 PolarHBondContact OD1-N 2.91Å; D499-N543 PolarHBondContact N-OD1 2.95Å
500G97.3Very high98Very high3 Ų329.8 Ų29.83%0.03116%0.162CC..SBendtrans74.86.7-176.500000115.1H453 S497 Y502 V517H453-G500 WeakPolarHBondContact NE2-CA 3.43Å; H453-G500 PolarHBondContact NE2-O 3.41Å; H453-G500 VanDerWaalsContact NE2-O 3.09Å; S497-G500 WeakPolarHBondContact O-CA 3.39Å; S497-G500 PolarHBondContact O-N 2.89Å; G500-Y502 VanDerWaalsContact C-N 3.3Å; G500-Y502 PolarHBondContact O-N 3.36Å; G500-V517 WeakPolarHBondContact O-CB 3.39Å; G500-V517 VanDerWaalsContact O-CG2 3.25Å; G500-V517 WeakPolarHBondContact O-CG2 3.03Å
501A97.8Very high98Very high33 Ų3329 Ų2927%0.27316%0.156SC..SBendtrans-66.4-31.4-179.200000113.3S497 D499 V517S497-A501 PolarHBondContact OG-N 3.47Å; S497-A501 VanDerWaalsContact OG-N 3.1Å; D499-A501 VanDerWaalsContact C-N 3.27Å; D499-A501 PolarHBondContact O-N 2.83Å; D499-A501 WeakPolarHBondContact OD1-CB 3.3Å; D499-A501 PolarHBondContact OD1-N 2.91Å; A501-V517 WeakPolarHBondContact O-CB 3.27Å; A501-V517 PolarHBondContact O-N 2.77Å
502Y98.4Very high97.9Very high56 Ų5629.1 Ų29.122%0.2216%0.157CC..EExtended strand (participates in β ladder)trans-129.1146.6-175.9-59.4-67.2000112.5Y496 S497 G500 Y515 K524 W539 V560Y496-Y502 CarbonylContact C-O 3.52Å; Y496-Y502 VanDerWaalsContact CA-O 3.25Å; Y496-Y502 WeakPolarHBondContact CA-O 3.41Å; Y496-Y502 WeakPolarHBondContact CD1-O 3.48Å; S497-Y502 PolarHBondContact N-O 2.87Å; S497-Y502 PolarHBondContact OG-N 3.11Å; S497-Y502 PolarHBondContact OG-O 3.46Å; G500-Y502 VanDerWaalsContact C-N 3.3Å; G500-Y502 PolarHBondContact O-N 3.36Å; Y502-Y515 VanDerWaalsContact CA-O 3.27Å; Y502-Y515 WeakPolarHBondContact CA-O 3.39Å; Y502-K524 HydrophobicContact CE1-CG 4.21Å; Y502-W539 VanDerWaalsContact CB-CH2 3.46Å; Y502-W539 HydrophobicContact CD2-CH2 4.01Å; Y502-W539 HydrophobicContact CD2-CZ3 4.4Å; Y502-W539 HydrophobicContact CG-CH2 4.01Å; Y502-V560 HydrophobicContact CD1-CG1 4.16Å; Y502-V560 HydrophobicContact CD2-CG1 4.12Å; Y502-V560 HydrophobicContact CE1-CG1 4.14Å; Y502-V560 HydrophobicContact CE2-CG1 4.07Å; Y502-V560 HydrophobicContact CG-CG1 4.17Å
503L98.6Very high98Very high0 Ų027.8 Ų27.80%015%0.149CC..EExtended strand (participates in β ladder)trans-112.2116.4164.3175.861.9000108.2V451 A460 V468 L485 M494 Y496 V505 A514 Y515 Y521V451-L503 HydrophobicContact CG2-CD1 4.05Å; A460-L503 HydrophobicContact CB-CD2 3.98Å; V468-L503 HydrophobicContact CG1-CD2 4.24Å; L485-L503 HydrophobicContact CD1-CD2 4.04Å; M494-L503 HydrophobicContact CB-CD1 4.44Å; Y496-L503 HydrophobicContact CD1-CB 3.89Å; Y496-L503 HydrophobicContact CD1-CD1 4.11Å; Y496-L503 HydrophobicContact CD2-CD1 4.09Å; Y496-L503 HydrophobicContact CE1-CB 3.7Å; Y496-L503 HydrophobicContact CE1-CD1 4.08Å; Y496-L503 HydrophobicContact CE1-CD2 4.38Å; Y496-L503 HydrophobicContact CE1-CG 4.26Å; Y496-L503 HydrophobicContact CE2-CD1 4.05Å; Y496-L503 HydrophobicContact CG-CD1 4.12Å; L503-V505 HydrophobicContact CD1-CG2 4.5Å; L503-V505 HydrophobicContact CD2-CG2 4.26Å; L503-V505 HydrophobicContact CG-CG2 3.93Å; L503-A514 WeakPolarHBondContact O-CA 3.3Å; L503-Y515 PolarHBondContact N-O 3.16Å; L503-Y515 PolarHBondContact O-N 2.94Å; L503-Y521 HydrophobicContact CB-CD1 4.42Å; L503-Y521 HydrophobicContact CB-CE1 4.24Å; L503-Y521 HydrophobicContact CD2-CD1 4.18Å; L503-Y521 HydrophobicContact CD2-CE1 3.96Å
504A98.7Very high98Very high0 Ų027.6 Ų27.60%015%0.148CC..EExtended strand (participates in β ladder)trans-99.2138.1171.900000110.6M494 A495 T513 L537 W539 F546M494-A504 CarbonylContact C-O 3.49Å; M494-A504 WeakPolarHBondContact CA-O 3.35Å; M494-A504 WeakPolarHBondContact CB-O 3.31Å; A495-A504 PolarHBondContact N-O 3.27Å; A495-A504 PolarHBondContact O-N 2.84Å; A504-T513 WeakPolarHBondContact CA-O 3.01Å; A504-L537 HydrophobicContact CB-CD1 3.69Å; A504-L537 HydrophobicContact CB-CD2 4.08Å; A504-L537 HydrophobicContact CB-CG 4.5Å; A504-W539 HydrophobicContact CB-CZ2 3.56Å; A504-F546 HydrophobicContact CB-CD2 4.3Å; A504-F546 HydrophobicContact CB-CE2 4.35Å
505V98.8Very high98Very high0 Ų027.6 Ų27.60%015%0.148CC..EExtended strand (participates in β ladder)trans-134.9134.3-173.8-174.10000108.7V468 N487 I491 M494 L503 A512 T513 Y515V468-V505 HydrophobicContact CG2-CG1 4.02Å; V468-V505 HydrophobicContact CG2-CG2 4.03Å; N487-V505 WeakPolarHBondContact ND2-CG1 3.44Å; I491-V505 HydrophobicContact CD1-CG1 3.68Å; I491-V505 HydrophobicContact CG1-CG1 4.34Å; I491-V505 HydrophobicContact CG2-CG1 3.65Å; M494-V505 HydrophobicContact CB-CG1 4.46Å; M494-V505 HydrophobicContact CB-CG2 4.18Å; M494-V505 HydrophobicContact CE-CG1 4.17Å; M494-V505 HydrophobicContact CE-CG2 4.41Å; L503-V505 HydrophobicContact CD1-CG2 4.5Å; L503-V505 HydrophobicContact CD2-CG2 4.26Å; L503-V505 HydrophobicContact CG-CG2 3.93Å; V505-A512 CarbonylContact O-C 3.58Å; V505-A512 VanDerWaalsContact O-CA 3.3Å; V505-A512 WeakPolarHBondContact O-CA 3.29Å; V505-T513 PolarHBondContact N-O 2.87Å; V505-T513 PolarHBondContact O-N 2.84Å; V505-Y515 HydrophobicContact CB-CE2 4.24Å; V505-Y515 HydrophobicContact CG2-CD2 4.02Å; V505-Y515 HydrophobicContact CG2-CE2 3.79Å
506I98.6Very high98Very high0 Ų026.9 Ų26.90%014%0.141CC..EExtended strand (participates in β ladder)trans-117.8146.8172.950162.1000111.3T492 D493 V511 A512 P534 L537 T548T492-I506 PolarHBondContact N-O 2.91Å; T492-I506 WeakPolarHBondContact OG1-CD1 3.38Å; T492-I506 WeakPolarHBondContact OG1-CG1 3.15Å; T492-I506 PolarHBondContact OG1-O 2.77Å; D493-I506 HydrophobicContact CB-CD1 3.63Å; D493-I506 HydrophobicContact CB-CG1 3.67Å; D493-I506 VanDerWaalsContact O-CG1 3.26Å; D493-I506 WeakPolarHBondContact O-CG1 3.41Å; D493-I506 PolarHBondContact O-N 2.91Å; I506-V511 WeakPolarHBondContact CA-O 3.41Å; I506-A512 HydrophobicContact CG2-CB 3.51Å; I506-P534 HydrophobicContact CB-CB 4.32Å; I506-P534 HydrophobicContact CB-CG 4.03Å; I506-P534 HydrophobicContact CD1-CB 3.82Å; I506-P534 HydrophobicContact CD1-CG 4.3Å; I506-P534 HydrophobicContact CG2-CB 4.48Å; I506-P534 HydrophobicContact CG2-CG 4.44Å; I506-L537 HydrophobicContact CD1-CB 4.19Å; I506-L537 HydrophobicContact CG1-CB 4.27Å; I506-L537 HydrophobicContact CG1-CD1 4.4Å; I506-L537 HydrophobicContact CG2-CD1 3.81Å; I506-T548 HydrophobicContact CG2-CG2 3.76Å
507D98.4Very high97.9Very high0 Ų027.4 Ų27.40%015%0.147CC..EExtended strand (participates in β ladder)trans-129.5168.5-176.267.837000114.7K488 G489 S490 I491 K509 K510 V511 P534K488-D507 WeakPolarHBondContact CB-OD2 2.97Å; K488-D507 PolarHBondContact N-OD2 3.19Å; G489-D507 WeakPolarHBondContact O-CB 3.5Å; S490-D507 CarbonylContact O-C 3.6Å; S490-D507 VanDerWaalsContact O-CA 3.3Å; S490-D507 WeakPolarHBondContact O-CA 3.3Å; S490-D507 WeakPolarHBondContact O-CB 3.46Å; I491-D507 HydrophobicContact CD1-CB 4.45Å; D507-K509 PolarHBondContact O-N 2.93Å; D507-K509 VanDerWaalsContact OD1-CA 3.31Å; D507-K509 WeakPolarHBondContact OD1-CA 3.33Å; D507-K509 WeakPolarHBondContact OD1-CB 3.4Å; D507-K509 PolarHBondContact OD1-N 3.31Å; D507-K510 PolarHBondContact O-N 3.17Å; D507-K510 PolarHBondContact OD1-N 2.9Å; D507-V511 PolarHBondContact N-O 3.03Å; D507-V511 VanDerWaalsContact N-O 3.12Å; D507-V511 PolarHBondContact OD1-N 3.01Å; D507-P534 WeakPolarHBondContact O-CD 3.41Å; D507-P534 WeakPolarHBondContact O-CG 3.47Å
508D97.6Very high97.8Very high59 Ų5932 Ų3232%0.31618%0.184SC..THydrogen-bonded Turntrans-69.4-8.6179.583.4-14.3000114.5G489 S490 T492 K510 K533G489-D508 WeakPolarHBondContact CA-OD1 3.22Å; S490-D508 PolarHBondContact N-OD1 2.59Å; S490-D508 PolarHBondContact O-N 3.24Å; T492-D508 HydrophobicContact CG2-CB 4.19Å; D508-K510 VanDerWaalsContact C-N 3.28Å; D508-K533 HydrophobicContact CB-CD 3.95Å; D508-K533 HydrophobicContact CB-CG 4.42Å
509K97.9Very high97.8Very high114 Ų11433.3 Ų33.350%0.49619%0.185SC..THydrogen-bonded Turntrans-90.87.8170.6-55.6-49.3176.6-160.50112.9K488 D507 V511K488-K509 HydrophobicContact CB-CB 3.9Å; K488-K509 HydrophobicContact CB-CG 4.05Å; K488-K509 VanDerWaalsContact O-CG 3.26Å; K488-K509 WeakPolarHBondContact O-CG 3.24Å; D507-K509 PolarHBondContact O-N 2.93Å; D507-K509 VanDerWaalsContact OD1-CA 3.31Å; D507-K509 WeakPolarHBondContact OD1-CA 3.33Å; D507-K509 WeakPolarHBondContact OD1-CB 3.4Å; D507-K509 PolarHBondContact OD1-N 3.31Å; K509-V511 VanDerWaalsContact C-N 3.33Å
510K97.6Very high97.7Very high88 Ų8830.8 Ų30.838%0.38318%0.181SC..SBendtrans73.626.4170.8-44162.6-76.4175.80112.8D507 D508 H530 A532D507-K510 PolarHBondContact O-N 3.17Å; D507-K510 PolarHBondContact OD1-N 2.9Å; D508-K510 VanDerWaalsContact C-N 3.28Å; K510-H530 HydrophobicContact CB-CB 4.24Å; K510-A532 WeakPolarHBondContact CG-O 3.15Å
511V97.7Very high97.7Very high7 Ų731.8 Ų31.84%0.04218%0.184CC..EExtended strand (participates in β ladder)trans-105.3137.5176.2-172.50000108.8K488 I506 D507 K509 E526 Y528K488-V511 HydrophobicContact CB-CG2 4.39Å; K488-V511 HydrophobicContact CG-CB 4.22Å; K488-V511 HydrophobicContact CG-CG1 4.46Å; K488-V511 HydrophobicContact CG-CG2 3.87Å; I506-V511 WeakPolarHBondContact CA-O 3.41Å; D507-V511 PolarHBondContact N-O 3.03Å; D507-V511 VanDerWaalsContact N-O 3.12Å; D507-V511 PolarHBondContact OD1-N 3.01Å; K509-V511 VanDerWaalsContact C-N 3.33Å; V511-E526 HydrophobicContact CG1-CB 4.35Å; V511-Y528 HydrophobicContact CB-CE1 4.37Å; V511-Y528 HydrophobicContact CG1-CE1 4.03Å; V511-Y528 HydrophobicContact CG2-CD1 4.01Å; V511-Y528 HydrophobicContact CG2-CE1 3.5Å; V511-Y528 VanDerWaalsContact CG2-CE1 3.5Å
512A98.1Very high97.6Very high4 Ų432.9 Ų32.93%0.03319%0.189CC..EExtended strand (participates in β ladder)trans-103.5135.5161.400000108.5V505 I506 E526 F527 F546 T548V505-A512 CarbonylContact O-C 3.58Å; V505-A512 VanDerWaalsContact O-CA 3.3Å; V505-A512 WeakPolarHBondContact O-CA 3.29Å; I506-A512 HydrophobicContact CG2-CB 3.51Å; A512-E526 CarbonylContact O-C 3.5Å; A512-E526 WeakPolarHBondContact O-CA 3.5Å; A512-F527 HydrophobicContact CB-CB 4.14Å; A512-F527 HydrophobicContact CB-CD2 4.23Å; A512-F527 PolarHBondContact N-O 2.92Å; A512-F527 VanDerWaalsContact N-O 3.14Å; A512-F527 WeakPolarHBondContact O-CD2 3.49Å; A512-F527 PolarHBondContact O-N 2.82Å; A512-F546 HydrophobicContact CB-CE2 4.15Å; A512-F546 HydrophobicContact CB-CZ 4.39Å; A512-T548 HydrophobicContact CB-CG2 4.4Å
513T98.6Very high97.6Very high0 Ų033.9 Ų33.90%020%0.201CC..EExtended strand (participates in β ladder)trans-125127.6178.1-54.90000108.8A504 V505 Y515 V523 E526A504-T513 WeakPolarHBondContact CA-O 3.01Å; V505-T513 PolarHBondContact N-O 2.87Å; V505-T513 PolarHBondContact O-N 2.84Å; T513-Y515 HydrophobicContact CG2-CD2 4.22Å; T513-Y515 HydrophobicContact CG2-CE1 4.02Å; T513-Y515 HydrophobicContact CG2-CE2 3.62Å; T513-V523 HydrophobicContact CG2-CG1 3.96Å; T513-V523 HydrophobicContact CG2-CG2 4.16Å; T513-E526 HydrophobicContact CG2-CG 4.18Å
514A98.4Very high97.5Very high0 Ų038.3 Ų38.30%022%0.22CC..EExtended strand (participates in β ladder)trans-101128.8171.100000109.8L503 K524 N525 F527 V560L503-A514 WeakPolarHBondContact O-CA 3.3Å; A514-K524 HydrophobicContact CB-CB 4.48Å; A514-K524 WeakPolarHBondContact O-CB 3.42Å; A514-K524 PolarHBondContact O-N 2.79Å; A514-N525 PolarHBondContact N-O 3.49Å; A514-N525 PolarHBondContact O-N 3.2Å; A514-F527 HydrophobicContact CB-CE2 3.85Å; A514-F527 HydrophobicContact CB-CZ 4.48Å; A514-V560 HydrophobicContact CB-CG1 4.38Å
515Y98.5Very high97.5Very high5 Ų540.3 Ų40.32%0.0223%0.231CC..EExtended strand (participates in β ladder)trans-107.8137.1176-60.4-88.6000110.5L485 E486 N487 Y502 L503 V505 T513 Y521 S522 V523L485-Y515 HydrophobicContact CB-CE1 3.94Å; L485-Y515 HydrophobicContact CB-CE2 4.48Å; L485-Y515 HydrophobicContact CD1-CD1 4.12Å; L485-Y515 HydrophobicContact CD1-CD2 4.05Å; L485-Y515 HydrophobicContact CD1-CE1 4.31Å; L485-Y515 HydrophobicContact CD1-CE2 4.27Å; L485-Y515 HydrophobicContact CD1-CG 3.98Å; E486-Y515 PolarHBondContact O-OH 2.93Å; N487-Y515 PolarHBondContact ND2-OH 3.01Å; N487-Y515 PolarHBondContact OD1-OH 3.41Å; Y502-Y515 VanDerWaalsContact CA-O 3.27Å; Y502-Y515 WeakPolarHBondContact CA-O 3.39Å; L503-Y515 PolarHBondContact N-O 3.16Å; L503-Y515 PolarHBondContact O-N 2.94Å; V505-Y515 HydrophobicContact CB-CE2 4.24Å; V505-Y515 HydrophobicContact CG2-CD2 4.02Å; V505-Y515 HydrophobicContact CG2-CE2 3.79Å; T513-Y515 HydrophobicContact CG2-CD2 4.22Å; T513-Y515 HydrophobicContact CG2-CE1 4.02Å; T513-Y515 HydrophobicContact CG2-CE2 3.62Å; Y515-Y521 VanDerWaalsContact CD1-O 3.29Å; Y515-Y521 WeakPolarHBondContact CD1-O 3.41Å; Y515-S522 CarbonylContact C-O 3.57Å; Y515-S522 VanDerWaalsContact CA-O 3.29Å; Y515-S522 WeakPolarHBondContact CA-O 3.37Å; Y515-V523 HydrophobicContact CD1-CG2 3.96Å; Y515-V523 HydrophobicContact CE1-CG2 3.56Å
516S97.9Very high97.4Very high7 Ų743.1 Ų43.15%0.04924%0.244CC..EExtended strand (participates in β ladder)trans-84.1114174.1176.30000110.4D519 Y521 S522S516-D519 VanDerWaalsContact CB-OD2 3.29Å; S516-D519 WeakPolarHBondContact CB-OD2 3.24Å; S516-D519 PolarHBondContact O-N 3.01Å; S516-D519 VanDerWaalsContact OG-CG 3.26Å; S516-D519 PolarHBondContact OG-N 3.37Å; S516-D519 PolarHBondContact OG-OD2 2.95Å; S516-Y521 WeakPolarHBondContact O-CA 3.5Å; S516-Y521 PolarHBondContact O-N 3.06Å; S516-S522 PolarHBondContact N-O 3.15Å
517V97.1Very high97.4Very high31 Ų3143.2 Ų43.219%0.18824%0.244CC..THydrogen-bonded Turntrans-66.8-42.2-176.7177.80000111Y496 G500 A501 D519 G520 Y521Y496-V517 HydrophobicContact CD1-CG2 4.16Å; Y496-V517 HydrophobicContact CE1-CG2 3.81Å; G500-V517 WeakPolarHBondContact O-CB 3.39Å; G500-V517 VanDerWaalsContact O-CG2 3.25Å; G500-V517 WeakPolarHBondContact O-CG2 3.03Å; A501-V517 WeakPolarHBondContact O-CB 3.27Å; A501-V517 PolarHBondContact O-N 2.77Å; V517-D519 VanDerWaalsContact C-N 3.26Å; V517-D519 PolarHBondContact O-N 2.71Å; V517-G520 PolarHBondContact O-N 2.8Å; V517-G520 VanDerWaalsContact O-N 3.14Å; V517-Y521 HydrophobicContact CG1-CE2 4.18Å; V517-Y521 HydrophobicContact CG2-CD1 4.32Å; V517-Y521 HydrophobicContact CG2-CE1 3.84Å
518A95.9Very high97.3Very high95 Ų9549.1 Ų49.179%0.78527%0.268SS*.THydrogen-bonded Turntrans-62-34.1178.600000112.6G520A518-G520 PolarHBondContact O-N 3.02Å
519D94.6Very high97.2Very high106 Ų10647.1 Ų47.157%0.56726%0.261SS*.THydrogen-bonded Turntrans-8929.4178.2-55.7-44.4000112.1S516 V517 Y521 S522S516-D519 VanDerWaalsContact CB-OD2 3.29Å; S516-D519 WeakPolarHBondContact CB-OD2 3.24Å; S516-D519 PolarHBondContact O-N 3.01Å; S516-D519 VanDerWaalsContact OG-CG 3.26Å; S516-D519 PolarHBondContact OG-N 3.37Å; S516-D519 PolarHBondContact OG-OD2 2.95Å; V517-D519 VanDerWaalsContact C-N 3.26Å; V517-D519 PolarHBondContact O-N 2.71Å; D519-Y521 VanDerWaalsContact C-N 3.34Å; D519-Y521 PolarHBondContact O-N 2.81Å; D519-S522 WeakPolarHBondContact CB-OG 3.42Å; D519-S522 PolarHBondContact O-N 2.76Å
520G94.7Very high97.1Very high38 Ų3842.4 Ų42.439%0.39224%0.241SC..THydrogen-bonded Turntrans64.535.717800000113.4K483 V517 A518K483-G520 WeakPolarHBondContact CE-O 3.27Å; K483-G520 PolarHBondContact NZ-O 2.92Å; V517-G520 PolarHBondContact O-N 2.8Å; V517-G520 VanDerWaalsContact O-N 3.14Å; A518-G520 PolarHBondContact O-N 3.02Å
521Y97.1Very high97Very high25 Ų2545 Ų4510%0.09825%0.254CS..SBendtrans61.539.6-175.8-60.5-98000113.3L470 L485 Y496 L503 Y515 S516 V517 D519L470-Y521 HydrophobicContact CD1-CD1 4.4Å; L470-Y521 HydrophobicContact CD1-CD2 3.68Å; L470-Y521 HydrophobicContact CD1-CE1 4.35Å; L470-Y521 HydrophobicContact CD1-CE2 3.65Å; L470-Y521 HydrophobicContact CD1-CG 4.07Å; L470-Y521 HydrophobicContact CD2-CE1 4.26Å; L485-Y521 HydrophobicContact CD1-CD1 3.7Å; L485-Y521 HydrophobicContact CD1-CG 4.09Å; L485-Y521 VanDerWaalsContact CD2-CB 3.43Å; L485-Y521 HydrophobicContact CD2-CG 4.15Å; Y496-Y521 AromaticContact CE1-CE1 3.95Å; Y496-Y521 HydrophobicContact CE1-CE1 3.95Å; Y496-Y521 PolarHBondContact OH-OH 3.21Å; L503-Y521 HydrophobicContact CB-CD1 4.42Å; L503-Y521 HydrophobicContact CB-CE1 4.24Å; L503-Y521 HydrophobicContact CD2-CD1 4.18Å; L503-Y521 HydrophobicContact CD2-CE1 3.96Å; Y515-Y521 VanDerWaalsContact CD1-O 3.29Å; Y515-Y521 WeakPolarHBondContact CD1-O 3.41Å; S516-Y521 WeakPolarHBondContact O-CA 3.5Å; S516-Y521 PolarHBondContact O-N 3.06Å; V517-Y521 HydrophobicContact CG1-CE2 4.18Å; V517-Y521 HydrophobicContact CG2-CD1 4.32Å; V517-Y521 HydrophobicContact CG2-CE1 3.84Å; D519-Y521 VanDerWaalsContact C-N 3.34Å; D519-Y521 PolarHBondContact O-N 2.81Å
522S97.3Very high97Very high55 Ų5546.2 Ų46.239%0.38527%0.265SS..EExtended strand (participates in β ladder)trans-71.3148.6168.466.90000110.6Y515 S516 D519 K524Y515-S522 CarbonylContact C-O 3.57Å; Y515-S522 VanDerWaalsContact CA-O 3.29Å; Y515-S522 WeakPolarHBondContact CA-O 3.37Å; S516-S522 PolarHBondContact N-O 3.15Å; D519-S522 WeakPolarHBondContact CB-OG 3.42Å; D519-S522 PolarHBondContact O-N 2.76Å; S522-K524 PolarHBondContact O-N 3.37Å
523V97.9Very high96.9Very high77 Ų7750 Ų5047%0.46728%0.28SS..EExtended strand (participates in β ladder)trans-65.4117177.2176.20000108.9T513 Y515 E526T513-V523 HydrophobicContact CG2-CG1 3.96Å; T513-V523 HydrophobicContact CG2-CG2 4.16Å; Y515-V523 HydrophobicContact CD1-CG2 3.96Å; Y515-V523 HydrophobicContact CE1-CG2 3.56Å; V523-E526 HydrophobicContact CG1-CG 4.04Å
524K96.9Very high96.8Very high93 Ų9350 Ų5040%0.40428%0.281SS..EExtended strand (participates in β ladder)trans-80.1-50.3174.8179.361.3175.8-177.70110.9Y502 A514 S522 V560Y502-K524 HydrophobicContact CE1-CG 4.21Å; A514-K524 HydrophobicContact CB-CB 4.48Å; A514-K524 WeakPolarHBondContact O-CB 3.42Å; A514-K524 PolarHBondContact O-N 2.79Å; S522-K524 PolarHBondContact O-N 3.37Å; K524-V560 HydrophobicContact CG-CG1 4.24Å
525N97.6Very high96.8Very high43 Ų4351.7 Ų51.723%0.2329%0.291CS..EExtended strand (participates in β ladder)trans-158.1153.2178.9-88.2-41.1000110.9A514 F527 V560 A563A514-N525 PolarHBondContact N-O 3.49Å; A514-N525 PolarHBondContact O-N 3.2Å; N525-F527 HydrophobicContact CB-CE1 4.16Å; N525-F527 HydrophobicContact CB-CE2 3.8Å; N525-F527 HydrophobicContact CB-CZ 3.52Å; N525-V560 PolarHBondContact ND2-O 3.29Å; N525-A563 HydrophobicContact CB-CB 4.31Å
526E97.6Very high96.7Very high58 Ų5851.5 Ų51.527%0.27129%0.29SS..EExtended strand (participates in β ladder)trans-115.2136.5169.3-66.1-175.2143.600108.8K488 V511 A512 T513 V523 Y528K488-E526 WeakPolarHBondContact CE-OE1 3.41Å; K488-E526 IonicContact NZ-OE1 2.84Å; K488-E526 PolarHBondContact NZ-OE1 3.44Å; K488-E526 IonicContact NZ-OE2 3.36Å; K488-E526 PolarHBondContact NZ-OE2 2.76Å; V511-E526 HydrophobicContact CG1-CB 4.35Å; A512-E526 CarbonylContact O-C 3.5Å; A512-E526 WeakPolarHBondContact O-CA 3.5Å; T513-E526 HydrophobicContact CG2-CG 4.18Å; V523-E526 HydrophobicContact CG1-CG 4.04Å; E526-Y528 HydrophobicContact CB-CE2 3.92Å; E526-Y528 PolarHBondContact OE2-OH 2.94Å
527F97.9Very high96.7Very high2 Ų251.7 Ų51.71%0.00929%0.291CS..EExtended strand (participates in β ladder)trans-120.8134.6-172.7-51.2-93.4000110.8A512 A514 N525 F546 W558 T559 A563A512-F527 HydrophobicContact CB-CB 4.14Å; A512-F527 HydrophobicContact CB-CD2 4.23Å; A512-F527 PolarHBondContact N-O 2.92Å; A512-F527 VanDerWaalsContact N-O 3.14Å; A512-F527 WeakPolarHBondContact O-CD2 3.49Å; A512-F527 PolarHBondContact O-N 2.82Å; A514-F527 HydrophobicContact CB-CE2 3.85Å; A514-F527 HydrophobicContact CB-CZ 4.48Å; N525-F527 HydrophobicContact CB-CE1 4.16Å; N525-F527 HydrophobicContact CB-CE2 3.8Å; N525-F527 HydrophobicContact CB-CZ 3.52Å; F527-F546 HydrophobicContact CD2-CE1 4.27Å; F527-F546 AromaticContact CD2-CZ 3.65Å; F527-F546 HydrophobicContact CD2-CZ 3.65Å; F527-F546 HydrophobicContact CE1-CE1 4.43Å; F527-F546 AromaticContact CE2-CE1 3.77Å; F527-F546 HydrophobicContact CE2-CE1 3.77Å; F527-F546 AromaticContact CE2-CZ 3.6Å; F527-F546 HydrophobicContact CE2-CZ 3.6Å; F527-F546 HydrophobicContact CG-CZ 4.2Å; F527-F546 AromaticContact CZ-CE1 3.86Å; F527-F546 HydrophobicContact CZ-CE1 3.86Å; F527-F546 HydrophobicContact CZ-CZ 4.09Å; F527-W558 HydrophobicContact CB-CD2 3.83Å; F527-W558 HydrophobicContact CB-CE3 3.63Å; F527-W558 HydrophobicContact CB-CG 4.46Å; F527-W558 HydrophobicContact CB-CH2 4.17Å; F527-W558 HydrophobicContact CB-CZ2 4.36Å; F527-W558 HydrophobicContact CB-CZ3 3.77Å; F527-W558 HydrophobicContact CD1-CB 3.94Å; F527-W558 HydrophobicContact CD1-CD2 4.02Å; F527-W558 AromaticContact CD1-CE3 3.66Å; F527-W558 HydrophobicContact CD1-CE3 3.66Å; F527-W558 HydrophobicContact CD1-CG 4.16Å; F527-W558 HydrophobicContact CD1-CZ3 4.43Å; F527-W558 HydrophobicContact CE1-CB 4.05Å; F527-W558 HydrophobicContact CG-CB 4.44Å; F527-W558 HydrophobicContact CG-CD2 4.11Å; F527-W558 AromaticContact CG-CE3 4Å; F527-W558 HydrophobicContact CG-CE3 4Å; F527-W558 HydrophobicContact CG-CG 4.31Å; F527-T559 WeakPolarHBondContact CE1-O 3.16Å; F527-A563 HydrophobicContact CD1-CB 3.93Å; F527-A563 HydrophobicContact CE1-CB 3.98Å
528Y96.8Very high96.8Very high124 Ų12450.8 Ų50.849%0.48629%0.286SS..EExtended strand (participates in β ladder)trans-128.4134.7-175.3-60.8-88.4000111.3V511 E526 W558V511-Y528 HydrophobicContact CB-CE1 4.37Å; V511-Y528 HydrophobicContact CG1-CE1 4.03Å; V511-Y528 HydrophobicContact CG2-CD1 4.01Å; V511-Y528 HydrophobicContact CG2-CE1 3.5Å; V511-Y528 VanDerWaalsContact CG2-CE1 3.5Å; E526-Y528 HydrophobicContact CB-CE2 3.92Å; E526-Y528 PolarHBondContact OE2-OH 2.94Å; Y528-W558 WeakPolarHBondContact O-CH2 3.27Å
529G94.6Very high96.9Very high18 Ų1847.3 Ų47.319%0.18625%0.253CS..  trans174.3-28.5174.200000115.5Y556G529-Y556 PolarHBondContact O-OH 2.77Å
530H97.1Very high97Very high14 Ų1442.2 Ų42.27%0.06523%0.226CC..  trans-64.4138.7177.6-80.3-74.5000112K510 A532 T548 D552 M554 Y556K510-H530 HydrophobicContact CB-CB 4.24Å; H530-A532 WeakPolarHBondContact CB-O 3.34Å; H530-T548 PolarHBondContact NE2-OG1 3.34Å; H530-D552 WeakPolarHBondContact CA-OD2 3.35Å; H530-D552 WeakPolarHBondContact CB-OD2 3.31Å; H530-D552 IonicContact CE1-OD1 3.61Å; H530-D552 IonicContact CG-OD2 2.77Å; H530-D552 IonicContact ND1-OD1 3.49Å; H530-D552 PolarHBondContact ND1-OD1 3.18Å; H530-D552 IonicContact ND1-OD2 3.76Å; H530-D552 PolarHBondContact ND1-OD2 2.84Å; H530-M554 PolarHBondContact CE1-O 2.91Å; H530-Y556 AromaticContact CD2-CD2 3.78Å; H530-Y556 AromaticContact CE1-CD2 3.58Å; H530-Y556 AromaticContact CG-CD2 3.96Å; H530-Y556 AromaticContact CG-CE2 3.94Å; H530-Y556 AromaticContact ND1-CD2 3.83Å; H530-Y556 AromaticContact ND1-CE2 3.82Å; H530-Y556 AromaticContact NE2-CD2 3.55Å
531H95.3Very high97.1Very high144 Ų14443.5 Ų43.567%0.66723%0.227SC*.SBendtrans-94-16.1177.1-59.6132.8000112.5D552H531-D552 HydrophobicContact CB-CB 4.25Å; H531-D552 PolarHBondContact N-OD2 2.54Å
532A96.3Very high97.1Very high31 Ų3144.4 Ų44.426%0.25623%0.234SC..SBendtrans-135.8177.817300000110.1K510 H530 P534 M551 D552K510-A532 WeakPolarHBondContact CG-O 3.15Å; H530-A532 WeakPolarHBondContact CB-O 3.34Å; A532-P534 WeakPolarHBondContact O-CD 3.31Å; A532-M551 HydrophobicContact CB-CB 3.98Å; A532-D552 HydrophobicContact CB-CB 3.8Å
533K96.5Very high97.1Very high84 Ų8443.3 Ų43.337%0.36522%0.224SC..  trans-56.6120.9-175.4-176.2168.577.1166.20111.7T492 D508 V535 G550 M551T492-K533 HydrophobicContact CG2-CD 3.71Å; T492-K533 HydrophobicContact CG2-CG 3.84Å; D508-K533 HydrophobicContact CB-CD 3.95Å; D508-K533 HydrophobicContact CB-CG 4.42Å; K533-V535 HydrophobicContact CG-CG1 4.29Å; K533-G550 WeakPolarHBondContact O-CA 3.41Å; K533-M551 HydrophobicContact CB-CG 4.49Å; K533-M551 HydrophobicContact CB-SD 4.14Å; K533-M551 VanDerWaalsContact CE-CE 3.42Å; K533-M551 PolarHBondContact O-N 2.99Å
534P97.4Very high97Very high1 Ų145.8 Ų45.81%0.00623%0.23CC..EExtended strand (participates in β ladder)trans-69.8140.4166.131.8-35.1000109.3T492 I506 D507 A532T492-P534 VanDerWaalsContact CB-O 3.27Å; T492-P534 WeakPolarHBondContact CB-O 3.47Å; T492-P534 PolarHBondContact OG1-O 2.95Å; I506-P534 HydrophobicContact CB-CB 4.32Å; I506-P534 HydrophobicContact CB-CG 4.03Å; I506-P534 HydrophobicContact CD1-CB 3.82Å; I506-P534 HydrophobicContact CD1-CG 4.3Å; I506-P534 HydrophobicContact CG2-CB 4.48Å; I506-P534 HydrophobicContact CG2-CG 4.44Å; D507-P534 WeakPolarHBondContact O-CD 3.41Å; D507-P534 WeakPolarHBondContact O-CG 3.47Å; A532-P534 WeakPolarHBondContact O-CD 3.31Å
535V96.8Very high97.1Very high35 Ų3542.1 Ų42.121%0.21221%0.214CC..EExtended strand (participates in β ladder)trans-130.7-10.3-172.2-62.70000113.8K533 G549 M551 V578K533-V535 HydrophobicContact CG-CG1 4.29Å; V535-G549 PolarHBondContact N-O 3.12Å; V535-M551 HydrophobicContact CG1-CE 3.86Å; V535-M551 HydrophobicContact CG1-CG 4Å; V535-V578 WeakPolarHBondContact CG2-O 3.4Å
536S97.3Very high97.1Very high1 Ų140.1 Ų40.11%0.00720%0.203CC..EExtended strand (participates in β ladder)trans-141.3143.5179.353.80000111.5D493 T548 G549 V578D493-S536 WeakPolarHBondContact OD2-CA 3.42Å; S536-T548 VanDerWaalsContact O-CA 3.29Å; S536-T548 WeakPolarHBondContact O-CA 3.31Å; S536-G549 PolarHBondContact N-O 2.81Å; S536-G549 PolarHBondContact O-N 3.44Å; S536-G549 PolarHBondContact OG-O 2.85Å; S536-V578 PolarHBondContact OG-O 2.85Å
537L98.1Very high97.2Very high11 Ų1137.3 Ų37.36%0.05819%0.19CC..EExtended strand (participates in β ladder)trans-137.8138.2177.2-176.2146.5000110.7D493 A495 A504 I506 F546 A547 T548D493-L537 HydrophobicContact CB-CB 4.27Å; D493-L537 PolarHBondContact OD2-N 2.95Å; A495-L537 HydrophobicContact CB-CD2 3.57Å; A504-L537 HydrophobicContact CB-CD1 3.69Å; A504-L537 HydrophobicContact CB-CD2 4.08Å; A504-L537 HydrophobicContact CB-CG 4.5Å; I506-L537 HydrophobicContact CD1-CB 4.19Å; I506-L537 HydrophobicContact CG1-CB 4.27Å; I506-L537 HydrophobicContact CG1-CD1 4.4Å; I506-L537 HydrophobicContact CG2-CD1 3.81Å; L537-F546 HydrophobicContact CD1-CD2 3.95Å; L537-F546 HydrophobicContact CD1-CE2 4.13Å; L537-F546 HydrophobicContact CG-CD2 4.19Å; L537-A547 WeakPolarHBondContact CA-O 3.31Å; L537-T548 HydrophobicContact CD1-CG2 4.02Å; L537-T548 HydrophobicContact CG-CG2 4.29Å
538A98.3Very high97.2Very high12 Ų1237.2 Ų37.210%0.09919%0.19CC..EExtended strand (participates in β ladder)trans-149.1132.1174.800000112.7F546 A547 L581 W583A538-F546 CarbonylContact O-C 3.51Å; A538-F546 WeakPolarHBondContact O-CA 3.31Å; A538-A547 PolarHBondContact N-O 3.25Å; A538-A547 PolarHBondContact O-N 3.17Å; A538-L581 HydrophobicContact CB-CB 3.91Å; A538-L581 WeakPolarHBondContact CB-O 3.39Å; A538-W583 PolarHBondContact O-NE1 2.88Å; A538-W583 VanDerWaalsContact O-NE1 3.12Å
539W98.3Very high97.2Very high21 Ų2131.3 Ų31.38%0.0817%0.167CC..EExtended strand (participates in β ladder)trans-78138176-77.395.1000112.4A495 Y502 A504 F546 V560A495-W539 PolarHBondContact O-NE1 2.63Å; Y502-W539 VanDerWaalsContact CB-CH2 3.46Å; Y502-W539 HydrophobicContact CD2-CH2 4.01Å; Y502-W539 HydrophobicContact CD2-CZ3 4.4Å; Y502-W539 HydrophobicContact CG-CH2 4.01Å; A504-W539 HydrophobicContact CB-CZ2 3.56Å; W539-F546 HydrophobicContact CD2-CB 3.8Å; W539-F546 HydrophobicContact CE3-CB 3.87Å; W539-F546 HydrophobicContact CG-CB 4.21Å; W539-F546 HydrophobicContact CH2-CD1 4.21Å; W539-F546 HydrophobicContact CZ2-CD1 4.49Å; W539-F546 HydrophobicContact CZ3-CB 4.35Å; W539-F546 HydrophobicContact CZ3-CD1 4.29Å; W539-V560 HydrophobicContact CH2-CG1 4.49Å; W539-V560 HydrophobicContact CH2-CG2 3.34Å; W539-V560 HydrophobicContact CZ3-CG2 3.34Å
540S97.9Very high97.2Very high0 Ų030.5 Ų30.50%016%0.158CC..  trans-68.3146.4165.5176.60000109.1D542 N543 H545S540-D542 VanDerWaalsContact CB-OD1 3.25Å; S540-D542 WeakPolarHBondContact CB-OD1 3.25Å; S540-D542 PolarHBondContact O-N 3.34Å; S540-D542 VanDerWaalsContact O-N 3.08Å; S540-D542 PolarHBondContact OG-N 3Å; S540-D542 PolarHBondContact OG-OD1 2.98Å; S540-D542 PolarHBondContact OG-OD2 2.89Å; S540-N543 PolarHBondContact O-N 2.78Å; S540-N543 VanDerWaalsContact O-N 3.13Å; S540-H545 VanDerWaalsContact CB-O 3.26Å; S540-H545 WeakPolarHBondContact CB-O 3.36Å; S540-H545 PolarHBondContact N-O 3.31Å
541P96.3Very high97.2Very high64 Ų6433 Ų3342%0.41617%0.17SC..THydrogen-bonded Turntrans-61.9-12.6175.6-23.935000114.6N543 W583P541-N543 VanDerWaalsContact C-N 3.29Å; P541-N543 PolarHBondContact O-ND2 3.03Å; P541-W583 HydrophobicContact CG-CB 4.31Å
542D96.8Very high97.1Very high45 Ų4527.1 Ų27.124%0.24114%0.144CC..THydrogen-bonded Turntrans-73.9-16.417562.126.5000113.9S540 E544 H545 A586S540-D542 VanDerWaalsContact CB-OD1 3.25Å; S540-D542 WeakPolarHBondContact CB-OD1 3.25Å; S540-D542 PolarHBondContact O-N 3.34Å; S540-D542 VanDerWaalsContact O-N 3.08Å; S540-D542 PolarHBondContact OG-N 3Å; S540-D542 PolarHBondContact OG-OD1 2.98Å; S540-D542 PolarHBondContact OG-OD2 2.89Å; D542-E544 PolarHBondContact O-N 3.49Å; D542-E544 VanDerWaalsContact O-N 3.17Å; D542-E544 PolarHBondContact OD1-N 3Å; D542-H545 PolarHBondContact OD1-N 3.07Å; D542-H545 IonicContact OD1-ND1 2.88Å; D542-H545 IonicContact OD2-CE1 3.68Å; D542-H545 IonicContact OD2-CG 2.96Å; D542-H545 IonicContact OD2-ND1 2.72Å; D542-H545 PolarHBondContact OD2-ND1 2.81Å; D542-A586 HydrophobicContact CB-CB 4.2Å
543N96.9Very high97.1Very high32 Ų3228.1 Ų28.117%0.17114%0.144CC..SBendtrans61.67.2-173.9-47.6-66.9000115.4S498 D499 S540 P541S498-N543 WeakPolarHBondContact CA-OD1 3.48Å; S498-N543 WeakPolarHBondContact CB-OD1 3.36Å; S498-N543 PolarHBondContact N-OD1 2.83Å; S498-N543 PolarHBondContact OG-OD1 3.41Å; D499-N543 PolarHBondContact N-OD1 2.95Å; S540-N543 PolarHBondContact O-N 2.78Å; S540-N543 VanDerWaalsContact O-N 3.13Å; P541-N543 VanDerWaalsContact C-N 3.29Å; P541-N543 PolarHBondContact O-ND2 3.03Å
544E96.6Very high97.1Very high129 Ų12926 Ų2660%0.60314%0.136SC*.SBendtrans-100.1-26.1176.1-64.8-17115900111.7D542 V560D542-E544 PolarHBondContact O-N 3.49Å; D542-E544 VanDerWaalsContact O-N 3.17Å; D542-E544 PolarHBondContact OD1-N 3Å; E544-V560 WeakPolarHBondContact O-CG2 3.15Å; E544-V560 PolarHBondContact O-N 2.93Å
545H98.2Very high97.1Very high16 Ų1626 Ų267%0.07414%0.136CC..EExtended strand (participates in β ladder)trans-121.1150-178.1-55.794.3000112.9S540 D542 I557 W558 Y605S540-H545 VanDerWaalsContact CB-O 3.26Å; S540-H545 WeakPolarHBondContact CB-O 3.36Å; S540-H545 PolarHBondContact N-O 3.31Å; D542-H545 PolarHBondContact OD1-N 3.07Å; D542-H545 IonicContact OD1-ND1 2.88Å; D542-H545 IonicContact OD2-CE1 3.68Å; D542-H545 IonicContact OD2-CG 2.96Å; D542-H545 IonicContact OD2-ND1 2.72Å; D542-H545 PolarHBondContact OD2-ND1 2.81Å; H545-I557 HydrophobicContact CB-CG2 4.16Å; H545-W558 VanDerWaalsContact CA-O 3.26Å; H545-W558 WeakPolarHBondContact CA-O 3.44Å; H545-Y605 HydrophobicContact CB-CE1 4.11Å; H545-Y605 AromaticContact CD2-CD1 3.74Å; H545-Y605 AromaticContact CD2-CE1 3.46Å; H545-Y605 VanDerWaalsContact CD2-CE1 3.46Å; H545-Y605 WeakPolarHBondContact CD2-CE1 3.09Å; H545-Y605 AromaticContact CE1-CD1 3.74Å; H545-Y605 AromaticContact CE1-CE1 3.72Å; H545-Y605 AromaticContact CE1-CG 3.88Å; H545-Y605 AromaticContact CE1-CZ 3.85Å; H545-Y605 AromaticContact CG-CE1 3.45Å; H545-Y605 VanDerWaalsContact CG-CE1 3.45Å; H545-Y605 AromaticContact CG-CZ 3.67Å; H545-Y605 AromaticContact ND1-CE1 3.6Å; H545-Y605 AromaticContact ND1-CE2 3.88Å; H545-Y605 AromaticContact ND1-CZ 3.47Å; H545-Y605 AromaticContact NE2-CD1 3.46Å; H545-Y605 WeakPolarHBondContact NE2-CD1 3.5Å; H545-Y605 AromaticContact NE2-CE1 3.62Å; H545-Y605 AromaticContact NE2-CG 3.93Å
546F98.4Very high97.1Very high0 Ų024.7 Ų24.70%013%0.127CC..EExtended strand (participates in β ladder)trans-141.5151.8166.369-80.7000110.5A504 A512 F527 L537 A538 W539 T548 I557 W558 V560A504-F546 HydrophobicContact CB-CD2 4.3Å; A504-F546 HydrophobicContact CB-CE2 4.35Å; A512-F546 HydrophobicContact CB-CE2 4.15Å; A512-F546 HydrophobicContact CB-CZ 4.39Å; F527-F546 HydrophobicContact CD2-CE1 4.27Å; F527-F546 AromaticContact CD2-CZ 3.65Å; F527-F546 HydrophobicContact CD2-CZ 3.65Å; F527-F546 HydrophobicContact CE1-CE1 4.43Å; F527-F546 AromaticContact CE2-CE1 3.77Å; F527-F546 HydrophobicContact CE2-CE1 3.77Å; F527-F546 AromaticContact CE2-CZ 3.6Å; F527-F546 HydrophobicContact CE2-CZ 3.6Å; F527-F546 HydrophobicContact CG-CZ 4.2Å; F527-F546 AromaticContact CZ-CE1 3.86Å; F527-F546 HydrophobicContact CZ-CE1 3.86Å; F527-F546 HydrophobicContact CZ-CZ 4.09Å; L537-F546 HydrophobicContact CD1-CD2 3.95Å; L537-F546 HydrophobicContact CD1-CE2 4.13Å; L537-F546 HydrophobicContact CG-CD2 4.19Å; A538-F546 CarbonylContact O-C 3.51Å; A538-F546 WeakPolarHBondContact O-CA 3.31Å; W539-F546 HydrophobicContact CD2-CB 3.8Å; W539-F546 HydrophobicContact CE3-CB 3.87Å; W539-F546 HydrophobicContact CG-CB 4.21Å; W539-F546 HydrophobicContact CH2-CD1 4.21Å; W539-F546 HydrophobicContact CZ2-CD1 4.49Å; W539-F546 HydrophobicContact CZ3-CB 4.35Å; W539-F546 HydrophobicContact CZ3-CD1 4.29Å; F546-T548 HydrophobicContact CD2-CG2 3.98Å; F546-T548 HydrophobicContact CE2-CG2 3.79Å; F546-I557 WeakPolarHBondContact O-CA 3.31Å; F546-W558 HydrophobicContact CD1-CB 4.08Å; F546-W558 AromaticContact CD2-CD1 3.82Å; F546-W558 HydrophobicContact CE1-CB 3.58Å; F546-W558 HydrophobicContact CE1-CG 4.23Å; F546-W558 HydrophobicContact CE2-CB 4.18Å; F546-W558 AromaticContact CE2-CD1 3.35Å; F546-W558 AromaticContact CE2-CG 3.97Å; F546-W558 HydrophobicContact CE2-CG 3.97Å; F546-W558 HydrophobicContact CZ-CB 3.63Å; F546-W558 AromaticContact CZ-CD1 3.64Å; F546-W558 AromaticContact CZ-CG 3.77Å; F546-W558 HydrophobicContact CZ-CG 3.77Å; F546-W558 PolarHBondContact N-O 3.19Å; F546-W558 PolarHBondContact O-N 3.1Å; F546-V560 HydrophobicContact CD1-CG2 3.7Å; F546-V560 HydrophobicContact CE1-CG2 3.95Å
547A98.6Very high97.2Very high0 Ų024.7 Ų24.70%013%0.127CC..EExtended strand (participates in β ladder)trans-107.7143.9179.500000111L537 A538 V555 Y556 I557 L581 W583 L589L537-A547 WeakPolarHBondContact CA-O 3.31Å; A538-A547 PolarHBondContact N-O 3.25Å; A538-A547 PolarHBondContact O-N 3.17Å; A547-V555 HydrophobicContact CB-CG1 4.45Å; A547-Y556 CarbonylContact C-O 3.56Å; A547-Y556 WeakPolarHBondContact CA-O 3.4Å; A547-I557 HydrophobicContact CB-CG1 4.14Å; A547-L581 HydrophobicContact CB-CD1 3.94Å; A547-W583 HydrophobicContact CB-CZ2 3.93Å; A547-L589 HydrophobicContact CB-CD1 3.95Å; A547-L589 HydrophobicContact CB-CD2 4.19Å
548T98.6Very high97.2Very high0 Ų024.3 Ų24.30%013%0.125CC..EExtended strand (participates in β ladder)trans-126.5138.7170.563.40000110.9I506 A512 H530 S536 L537 F546 V555 Y556 W558 L581I506-T548 HydrophobicContact CG2-CG2 3.76Å; A512-T548 HydrophobicContact CB-CG2 4.4Å; H530-T548 PolarHBondContact NE2-OG1 3.34Å; S536-T548 VanDerWaalsContact O-CA 3.29Å; S536-T548 WeakPolarHBondContact O-CA 3.31Å; L537-T548 HydrophobicContact CD1-CG2 4.02Å; L537-T548 HydrophobicContact CG-CG2 4.29Å; F546-T548 HydrophobicContact CD2-CG2 3.98Å; F546-T548 HydrophobicContact CE2-CG2 3.79Å; T548-V555 VanDerWaalsContact O-CA 3.29Å; T548-V555 WeakPolarHBondContact O-CA 3.31Å; T548-Y556 PolarHBondContact N-O 3.34Å; T548-Y556 PolarHBondContact O-N 2.99Å; T548-W558 PolarHBondContact OG1-NE1 2.82Å; T548-L581 VanDerWaalsContact C-CD1 3.46Å
549G97.8Very high97.2Very high0 Ų025.1 Ų25.10%013%0.129CC..EExtended strand (participates in β ladder)trans-122.3139.4-179.600000110.5V535 S536 L581V535-G549 PolarHBondContact N-O 3.12Å; S536-G549 PolarHBondContact N-O 2.81Å; S536-G549 PolarHBondContact O-N 3.44Å; S536-G549 PolarHBondContact OG-O 2.85Å; G549-L581 VanDerWaalsContact N-CD1 3.29Å
550G94.8Very high97.1Very high0 Ų024.3 Ų24.30%013%0.126CC..EExtended strand (participates in β ladder)trans-131.7173.1-172.600000116K533 D552 M553 M554 V578K533-G550 WeakPolarHBondContact O-CA 3.41Å; G550-D552 WeakPolarHBondContact CA-OD1 3.39Å; G550-D552 PolarHBondContact O-N 2.88Å; G550-M553 PolarHBondContact O-N 3.13Å; G550-M554 PolarHBondContact N-O 3.11Å; G550-V578 PolarHBondContact O-N 2.76Å; G550-V578 VanDerWaalsContact O-N 3.09Å
551M95.5Very high96.9Very high66 Ų6627.1 Ų27.133%0.32516%0.155SC..THydrogen-bonded Turntrans-67.9-11.5172.2-64.8-173.2171.900113.1A532 K533 V535 M553 H577A532-M551 HydrophobicContact CB-CB 3.98Å; K533-M551 HydrophobicContact CB-CG 4.49Å; K533-M551 HydrophobicContact CB-SD 4.14Å; K533-M551 VanDerWaalsContact CE-CE 3.42Å; K533-M551 PolarHBondContact O-N 2.99Å; V535-M551 HydrophobicContact CG1-CE 3.86Å; V535-M551 HydrophobicContact CG1-CG 4Å; M551-M553 PolarHBondContact O-N 3.41Å; M551-H577 HydrophobicContact CG-CB 4.38Å
552D94.4Very high96.8Very high22 Ų2227.2 Ų27.212%0.11815%0.152CC..THydrogen-bonded Turntrans-84.310.1176.657.2-3.7000113.4H530 H531 A532 G550 M554H530-D552 WeakPolarHBondContact CA-OD2 3.35Å; H530-D552 WeakPolarHBondContact CB-OD2 3.31Å; H530-D552 IonicContact CE1-OD1 3.61Å; H530-D552 IonicContact CG-OD2 2.77Å; H530-D552 IonicContact ND1-OD1 3.49Å; H530-D552 PolarHBondContact ND1-OD1 3.18Å; H530-D552 IonicContact ND1-OD2 3.76Å; H530-D552 PolarHBondContact ND1-OD2 2.84Å; H531-D552 HydrophobicContact CB-CB 4.25Å; H531-D552 PolarHBondContact N-OD2 2.54Å; A532-D552 HydrophobicContact CB-CB 3.8Å; G550-D552 WeakPolarHBondContact CA-OD1 3.39Å; G550-D552 PolarHBondContact O-N 2.88Å; D552-M554 HydrophobicContact CB-CG 4.37Å; D552-M554 PolarHBondContact O-N 2.81Å; D552-M554 VanDerWaalsContact O-N 3.12Å; D552-M554 WeakPolarHBondContact OD1-CB 3.35Å; D552-M554 PolarHBondContact OD1-N 2.62Å
553M94.9Very high96.6Very high51 Ų5126.1 Ų26.125%0.25115%0.149SC..SBendtrans67.35.3-179.7-40171.1-167.900113.4G550 M551 D571 A572 L575 H576G550-M553 PolarHBondContact O-N 3.13Å; M551-M553 PolarHBondContact O-N 3.41Å; M553-D571 PolarHBondContact O-N 3.26Å; M553-A572 PolarHBondContact O-N 3.06Å; M553-L575 PolarHBondContact SD-N 2.69Å; M553-H576 WeakPolarHBondContact CG-O 3.42Å
554M96.2Very high96.3Very high40 Ų4031 Ų3120%0.19718%0.176CC..  trans-94.4144.9-176.9-64-77.2166.600110.2H530 G550 D552 Y556 P570H530-M554 PolarHBondContact CE1-O 2.91Å; G550-M554 PolarHBondContact N-O 3.11Å; D552-M554 HydrophobicContact CB-CG 4.37Å; D552-M554 PolarHBondContact O-N 2.81Å; D552-M554 VanDerWaalsContact O-N 3.12Å; D552-M554 WeakPolarHBondContact OD1-CB 3.35Å; D552-M554 PolarHBondContact OD1-N 2.62Å; M554-Y556 HydrophobicContact CB-CD2 4.3Å; M554-Y556 HydrophobicContact CB-CE2 3.84Å; M554-Y556 HydrophobicContact CG-CE2 4.43Å; M554-P570 HydrophobicContact CE-CB 3.78Å; M554-P570 WeakPolarHBondContact SD-CA 3.39Å; M554-P570 HydrophobicContact SD-CB 3.72Å
555V98.1Very high96.2Very high0 Ų028.1 Ų28.10%017%0.167CC..EExtended strand (participates in β ladder)trans-115.8133.7159.4175.40000108.4A547 T548 L569 A572 V578 L581 L589 T591A547-V555 HydrophobicContact CB-CG1 4.45Å; T548-V555 VanDerWaalsContact O-CA 3.29Å; T548-V555 WeakPolarHBondContact O-CA 3.31Å; V555-L569 HydrophobicContact CB-CB 4.05Å; V555-L569 HydrophobicContact CB-CD2 4.1Å; V555-L569 HydrophobicContact CB-CG 4.48Å; V555-L569 HydrophobicContact CG2-CD2 4.48Å; V555-L569 PolarHBondContact N-O 2.79Å; V555-L569 PolarHBondContact O-N 2.84Å; V555-A572 HydrophobicContact CG2-CB 3.91Å; V555-V578 HydrophobicContact CG2-CB 4.29Å; V555-V578 HydrophobicContact CG2-CG1 3.89Å; V555-V578 HydrophobicContact CG2-CG2 3.92Å; V555-L581 HydrophobicContact CG1-CD2 4.4Å; V555-L581 HydrophobicContact CG2-CD2 4.08Å; V555-L589 HydrophobicContact CG1-CD2 3.78Å; V555-T591 HydrophobicContact CG2-CG2 4.21Å
556Y98.1Very high96.1Very high8 Ų831.3 Ų31.33%0.03118%0.178CC..EExtended strand (participates in β ladder)trans-113.2138.6170.4-71.3-86.1000109.3G529 H530 A547 T548 M554 W558 R566 I567 K568G529-Y556 PolarHBondContact O-OH 2.77Å; H530-Y556 AromaticContact CD2-CD2 3.78Å; H530-Y556 AromaticContact CE1-CD2 3.58Å; H530-Y556 AromaticContact CG-CD2 3.96Å; H530-Y556 AromaticContact CG-CE2 3.94Å; H530-Y556 AromaticContact ND1-CD2 3.83Å; H530-Y556 AromaticContact ND1-CE2 3.82Å; H530-Y556 AromaticContact NE2-CD2 3.55Å; A547-Y556 CarbonylContact C-O 3.56Å; A547-Y556 WeakPolarHBondContact CA-O 3.4Å; T548-Y556 PolarHBondContact N-O 3.34Å; T548-Y556 PolarHBondContact O-N 2.99Å; M554-Y556 HydrophobicContact CB-CD2 4.3Å; M554-Y556 HydrophobicContact CB-CE2 3.84Å; M554-Y556 HydrophobicContact CG-CE2 4.43Å; Y556-W558 AromaticContact CD1-CH2 3.88Å; Y556-W558 HydrophobicContact CD1-CH2 3.88Å; Y556-W558 AromaticContact CD1-CZ2 3.95Å; Y556-W558 HydrophobicContact CD1-CZ2 3.95Å; Y556-W558 HydrophobicContact CD2-CH2 4.45Å; Y556-W558 AromaticContact CD2-CZ2 3.92Å; Y556-W558 HydrophobicContact CD2-CZ2 3.92Å; Y556-W558 HydrophobicContact CE1-CH2 4.47Å; Y556-W558 AromaticContact CG-CH2 3.87Å; Y556-W558 HydrophobicContact CG-CH2 3.87Å; Y556-W558 AromaticContact CG-CZ2 3.44Å; Y556-W558 HydrophobicContact CG-CZ2 3.44Å; Y556-W558 VanDerWaalsContact CG-CZ2 3.44Å; Y556-R566 HydrophobicContact CD1-CG 4.46Å; Y556-I567 WeakPolarHBondContact CA-O 3.07Å; Y556-K568 HydrophobicContact CD1-CB 4.41Å; Y556-K568 HydrophobicContact CD1-CG 3.91Å; Y556-K568 HydrophobicContact CE1-CB 4.16Å; Y556-K568 HydrophobicContact CE1-CD 3.79Å; Y556-K568 HydrophobicContact CE1-CG 3.58Å
557I98.4Very high96Very high2 Ų232 Ų321%0.0118%0.182CC..EExtended strand (participates in β ladder)trans-112.8119.1168.4-58.3155.5000106.4H545 F546 A547 R566 I567 W583 L589 I603 Y605H545-I557 HydrophobicContact CB-CG2 4.16Å; F546-I557 WeakPolarHBondContact O-CA 3.31Å; A547-I557 HydrophobicContact CB-CG1 4.14Å; I557-R566 VanDerWaalsContact O-CA 3.26Å; I557-R566 WeakPolarHBondContact O-CA 3.24Å; I557-R566 WeakPolarHBondContact O-CB 3.39Å; I557-I567 HydrophobicContact CB-CB 4.22Å; I557-I567 HydrophobicContact CD1-CB 4.34Å; I557-I567 HydrophobicContact CD1-CG2 4.43Å; I557-I567 PolarHBondContact N-O 3.19Å; I557-I567 PolarHBondContact O-N 3.25Å; I557-W583 HydrophobicContact CD1-CH2 4.1Å; I557-W583 HydrophobicContact CG1-CH2 4.24Å; I557-W583 HydrophobicContact CG1-CZ2 4.22Å; I557-W583 HydrophobicContact CG2-CH2 4.01Å; I557-W583 HydrophobicContact CG2-CZ2 4.04Å; I557-L589 HydrophobicContact CD1-CD2 4.27Å; I557-L589 HydrophobicContact CG1-CD2 4.39Å; I557-I603 HydrophobicContact CD1-CB 4.38Å; I557-I603 HydrophobicContact CD1-CD1 3.47Å; I557-I603 VanDerWaalsContact CD1-CD1 3.47Å; I557-I603 HydrophobicContact CD1-CG1 3.71Å; I557-I603 HydrophobicContact CD1-CG2 3.73Å; I557-Y605 HydrophobicContact CG2-CE1 3.96Å
558W98.1Very high95.9Very high3 Ų337 Ų371%0.01120%0.203CC..EExtended strand (participates in β ladder)trans-104.6146.1-172.9-50.899.2000110.1F527 Y528 H545 F546 T548 Y556 R566F527-W558 HydrophobicContact CB-CD2 3.83Å; F527-W558 HydrophobicContact CB-CE3 3.63Å; F527-W558 HydrophobicContact CB-CG 4.46Å; F527-W558 HydrophobicContact CB-CH2 4.17Å; F527-W558 HydrophobicContact CB-CZ2 4.36Å; F527-W558 HydrophobicContact CB-CZ3 3.77Å; F527-W558 HydrophobicContact CD1-CB 3.94Å; F527-W558 HydrophobicContact CD1-CD2 4.02Å; F527-W558 AromaticContact CD1-CE3 3.66Å; F527-W558 HydrophobicContact CD1-CE3 3.66Å; F527-W558 HydrophobicContact CD1-CG 4.16Å; F527-W558 HydrophobicContact CD1-CZ3 4.43Å; F527-W558 HydrophobicContact CE1-CB 4.05Å; F527-W558 HydrophobicContact CG-CB 4.44Å; F527-W558 HydrophobicContact CG-CD2 4.11Å; F527-W558 AromaticContact CG-CE3 4Å; F527-W558 HydrophobicContact CG-CE3 4Å; F527-W558 HydrophobicContact CG-CG 4.31Å; Y528-W558 WeakPolarHBondContact O-CH2 3.27Å; H545-W558 VanDerWaalsContact CA-O 3.26Å; H545-W558 WeakPolarHBondContact CA-O 3.44Å; F546-W558 HydrophobicContact CD1-CB 4.08Å; F546-W558 AromaticContact CD2-CD1 3.82Å; F546-W558 HydrophobicContact CE1-CB 3.58Å; F546-W558 HydrophobicContact CE1-CG 4.23Å; F546-W558 HydrophobicContact CE2-CB 4.18Å; F546-W558 AromaticContact CE2-CD1 3.35Å; F546-W558 AromaticContact CE2-CG 3.97Å; F546-W558 HydrophobicContact CE2-CG 3.97Å; F546-W558 HydrophobicContact CZ-CB 3.63Å; F546-W558 AromaticContact CZ-CD1 3.64Å; F546-W558 AromaticContact CZ-CG 3.77Å; F546-W558 HydrophobicContact CZ-CG 3.77Å; F546-W558 PolarHBondContact N-O 3.19Å; F546-W558 PolarHBondContact O-N 3.1Å; T548-W558 PolarHBondContact OG1-NE1 2.82Å; Y556-W558 AromaticContact CD1-CH2 3.88Å; Y556-W558 HydrophobicContact CD1-CH2 3.88Å; Y556-W558 AromaticContact CD1-CZ2 3.95Å; Y556-W558 HydrophobicContact CD1-CZ2 3.95Å; Y556-W558 HydrophobicContact CD2-CH2 4.45Å; Y556-W558 AromaticContact CD2-CZ2 3.92Å; Y556-W558 HydrophobicContact CD2-CZ2 3.92Å; Y556-W558 HydrophobicContact CE1-CH2 4.47Å; Y556-W558 AromaticContact CG-CH2 3.87Å; Y556-W558 HydrophobicContact CG-CH2 3.87Å; Y556-W558 AromaticContact CG-CZ2 3.44Å; Y556-W558 HydrophobicContact CG-CZ2 3.44Å; Y556-W558 VanDerWaalsContact CG-CZ2 3.44Å; W558-R566 HydrophobicContact CE3-CB 3.84Å; W558-R566 HydrophobicContact CZ3-CB 4.11Å; W558-R566 HydrophobicContact CZ3-CG 4.29Å
559T97.6Very high95.8Very high29 Ų2937 Ų3718%0.17820%0.204CC..EExtended strand (participates in β ladder)trans-97.2118.5170.7-47.30000108.3F527 G561 D562 T565F527-T559 WeakPolarHBondContact CE1-O 3.16Å; T559-G561 PolarHBondContact O-N 3.43Å; T559-D562 CarbonylContact O-C 3.47Å; T559-D562 VanDerWaalsContact O-C 3.31Å; T559-D562 PolarHBondContact O-N 2.8Å; T559-D562 VanDerWaalsContact O-N 3.09Å; T559-T565 PolarHBondContact N-O 3.27Å; T559-T565 WeakPolarHBondContact OG1-CG2 3.39Å; T559-T565 PolarHBondContact OG1-O 2.9Å
560V96.1Very high95.6Very high3 Ų340 Ų402%0.01822%0.223CC..THydrogen-bonded Turntrans-60.4-36.4-173.5177.60000112.3Y502 A514 K524 N525 W539 E544 F546 D562Y502-V560 HydrophobicContact CD1-CG1 4.16Å; Y502-V560 HydrophobicContact CD2-CG1 4.12Å; Y502-V560 HydrophobicContact CE1-CG1 4.14Å; Y502-V560 HydrophobicContact CE2-CG1 4.07Å; Y502-V560 HydrophobicContact CG-CG1 4.17Å; A514-V560 HydrophobicContact CB-CG1 4.38Å; K524-V560 HydrophobicContact CG-CG1 4.24Å; N525-V560 PolarHBondContact ND2-O 3.29Å; W539-V560 HydrophobicContact CH2-CG1 4.49Å; W539-V560 HydrophobicContact CH2-CG2 3.34Å; W539-V560 HydrophobicContact CZ3-CG2 3.34Å; E544-V560 WeakPolarHBondContact O-CG2 3.15Å; E544-V560 PolarHBondContact O-N 2.93Å; F546-V560 HydrophobicContact CD1-CG2 3.7Å; F546-V560 HydrophobicContact CE1-CG2 3.95Å; V560-D562 VanDerWaalsContact C-N 3.31Å; V560-D562 PolarHBondContact O-N 3.21Å
561G94.4Very high95.5Very high60 Ų6043 Ų4362%0.61924%0.239SC*.THydrogen-bonded Turntrans-72.7-19.9-179.800000114.6T559T559-G561 PolarHBondContact O-N 3.43Å
562D94.9Very high95.5Very high65 Ų6539.9 Ų39.935%0.34822%0.224SC..EExtended strand (participates in β ladder)trans-146.6106.1-173.4178.48.6000111.2T559 V560 D564 T565T559-D562 CarbonylContact O-C 3.47Å; T559-D562 VanDerWaalsContact O-C 3.31Å; T559-D562 PolarHBondContact O-N 2.8Å; T559-D562 VanDerWaalsContact O-N 3.09Å; V560-D562 VanDerWaalsContact C-N 3.31Å; V560-D562 PolarHBondContact O-N 3.21Å; D562-D564 PolarHBondContact O-N 3.13Å; D562-D564 PolarHBondContact OD1-N 3.16Å; D562-T565 PolarHBondContact O-N 3.32Å; D562-T565 WeakPolarHBondContact OD2-CB 3.44Å; D562-T565 PolarHBondContact OD2-OG1 3.4Å
563A91Very high95.6Very high22 Ų2238.8 Ų38.818%0.18222%0.218CC..EExtended strand (participates in β ladder)trans-67.2-20-177.700000114.4N525 F527N525-A563 HydrophobicContact CB-CB 4.31Å; F527-A563 HydrophobicContact CD1-CB 3.93Å; F527-A563 HydrophobicContact CE1-CB 3.98Å
564D92.4Very high95.5Very high136 Ų13641.3 Ų41.373%0.72723%0.225SC*.EExtended strand (participates in β ladder)trans-83.8-28179.7-72.5-39.5000112D562 R566D562-D564 PolarHBondContact O-N 3.13Å; D562-D564 PolarHBondContact OD1-N 3.16Å; D564-R566 PolarHBondContact O-N 2.96Å
565T94.3Very high95.4Very high68 Ų6842.4 Ų42.442%0.41723%0.231SC..EExtended strand (participates in β ladder)trans-82108.2179.6-65.40000111.5T559 D562T559-T565 PolarHBondContact N-O 3.27Å; T559-T565 WeakPolarHBondContact OG1-CG2 3.39Å; T559-T565 PolarHBondContact OG1-O 2.9Å; D562-T565 PolarHBondContact O-N 3.32Å; D562-T565 WeakPolarHBondContact OD2-CB 3.44Å; D562-T565 PolarHBondContact OD2-OG1 3.4Å
566R94.9Very high95.2Very high83 Ų8343.4 Ų43.431%0.31324%0.236SC..EExtended strand (participates in β ladder)trans-145.1145.5178.469.6-169.9-175.3-96.510.1114.2Y556 I557 W558 D564 K568Y556-R566 HydrophobicContact CD1-CG 4.46Å; I557-R566 VanDerWaalsContact O-CA 3.26Å; I557-R566 WeakPolarHBondContact O-CA 3.24Å; I557-R566 WeakPolarHBondContact O-CB 3.39Å; W558-R566 HydrophobicContact CE3-CB 3.84Å; W558-R566 HydrophobicContact CZ3-CB 4.11Å; W558-R566 HydrophobicContact CZ3-CG 4.29Å; D564-R566 PolarHBondContact O-N 2.96Å; R566-K568 HydrophobicContact CG-CG 4.36Å; R566-K568 VanDerWaalsContact NE-CE 3.29Å
567I97.1Very high94.9Very high15 Ų1546.2 Ų46.28%0.07725%0.249CC..EExtended strand (participates in β ladder)trans-93.7132.9166.4-58.2170.9000108.3P2 F3 Y556 I557 I603 K604 Y605P2-I567 HydrophobicContact CB-CD1 4.35Å; P2-I567 HydrophobicContact CB-CG1 4.29Å; P2-I567 HydrophobicContact CB-CG2 4.01Å; P2-I567 HydrophobicContact CG-CG2 4.27Å; F3-I567 HydrophobicContact CD1-CG2 4.01Å; Y556-I567 WeakPolarHBondContact CA-O 3.07Å; I557-I567 HydrophobicContact CB-CB 4.22Å; I557-I567 HydrophobicContact CD1-CB 4.34Å; I557-I567 HydrophobicContact CD1-CG2 4.43Å; I557-I567 PolarHBondContact N-O 3.19Å; I557-I567 PolarHBondContact O-N 3.25Å; I567-I603 HydrophobicContact CD1-CG2 3.6Å; I567-K604 WeakPolarHBondContact CD1-O 2.8Å; I567-Y605 HydrophobicContact CD1-CD1 3.92Å; I567-Y605 HydrophobicContact CD1-CE1 4.37Å
568K96.1Very high94.8Very high103 Ų10346.1 Ų46.145%0.44825%0.248SC..EExtended strand (participates in β ladder)trans-109.3121.5177.4-49.1-172.2-179.1175.50109.2F3 Y556 R566 P570F3-K568 WeakPolarHBondContact CE1-O 3.34Å; Y556-K568 HydrophobicContact CD1-CB 4.41Å; Y556-K568 HydrophobicContact CD1-CG 3.91Å; Y556-K568 HydrophobicContact CE1-CB 4.16Å; Y556-K568 HydrophobicContact CE1-CD 3.79Å; Y556-K568 HydrophobicContact CE1-CG 3.58Å; R566-K568 HydrophobicContact CG-CG 4.36Å; R566-K568 VanDerWaalsContact NE-CE 3.29Å; K568-P570 WeakPolarHBondContact O-CD 3.28Å
569L96.3Very high94.7Very high1 Ų146.6 Ų46.61%0.00525%0.252CS..EExtended strand (participates in β ladder)trans-112.493.2176.9179.470.7000108.9F3 V555 A572 W601F3-L569 HydrophobicContact CB-CD1 4.17Å; F3-L569 HydrophobicContact CD1-CD1 3.93Å; F3-L569 HydrophobicContact CD2-CD1 3.17Å; F3-L569 HydrophobicContact CE1-CD1 4.12Å; F3-L569 HydrophobicContact CE2-CD1 3.37Å; F3-L569 HydrophobicContact CG-CD1 3.48Å; F3-L569 VanDerWaalsContact CG-CD1 3.48Å; F3-L569 HydrophobicContact CZ-CD1 3.85Å; V555-L569 HydrophobicContact CB-CB 4.05Å; V555-L569 HydrophobicContact CB-CD2 4.1Å; V555-L569 HydrophobicContact CB-CG 4.48Å; V555-L569 HydrophobicContact CG2-CD2 4.48Å; V555-L569 PolarHBondContact N-O 2.79Å; V555-L569 PolarHBondContact O-N 2.84Å; L569-A572 HydrophobicContact CD2-CB 4.04Å; L569-A572 HydrophobicContact CG-CB 4.22Å; L569-W601 HydrophobicContact CD1-CD2 4.23Å; L569-W601 HydrophobicContact CD1-CE3 3.67Å; L569-W601 HydrophobicContact CD1-CH2 4.3Å; L569-W601 HydrophobicContact CD1-CZ3 3.71Å; L569-W601 HydrophobicContact CD2-CD2 3.66Å; L569-W601 HydrophobicContact CD2-CE3 3.99Å; L569-W601 HydrophobicContact CD2-CG 3.92Å; L569-W601 HydrophobicContact CD2-CZ2 4.24Å; L569-W601 HydrophobicContact CD2-CZ3 4.4Å; L569-W601 HydrophobicContact CG-CE3 4.42Å; L569-W601 HydrophobicContact CG-CZ3 4.48Å
570P94.9Very high94.8Very high63 Ų6345.7 Ų45.741%0.40925%0.247SC..THydrogen-bonded Turntrans-76.7154.8178.433.2-35.6000111.7M554 K568 A572M554-P570 HydrophobicContact CE-CB 3.78Å; M554-P570 WeakPolarHBondContact SD-CA 3.39Å; M554-P570 HydrophobicContact SD-CB 3.72Å; K568-P570 WeakPolarHBondContact O-CD 3.28Å; P570-A572 PolarHBondContact O-N 2.58Å; P570-A572 VanDerWaalsContact O-N 3.08Å
571D92.6Very high94.8Very high63 Ų6345.9 Ų45.934%0.33725%0.248SC..THydrogen-bonded Turntrans52.531.5174.3-71.3-9.3000113.9M553 H573 R574M553-D571 PolarHBondContact O-N 3.26Å; D571-H573 PolarHBondContact O-N 3.47Å; D571-H573 VanDerWaalsContact O-N 3.09Å; D571-R574 HydrophobicContact CB-CB 4.24Å; D571-R574 PolarHBondContact O-N 2.82Å; D571-R574 IonicContact OD2-CZ 3.59Å; D571-R574 IonicContact OD2-NE 3.57Å; D571-R574 PolarHBondContact OD2-NE 2.9Å; D571-R574 VanDerWaalsContact OD2-NE 3.1Å; D571-R574 IonicContact OD2-NH2 3.68Å; D571-R574 PolarHBondContact OD2-NH2 2.97Å
572A94.6Very high95Very high0 Ų043.6 Ų43.60%022%0.223CC..THydrogen-bonded Turntrans-51.5-41.818000000110.2M553 V555 L569 P570 V578 K599 W601M553-A572 PolarHBondContact O-N 3.06Å; V555-A572 HydrophobicContact CG2-CB 3.91Å; L569-A572 HydrophobicContact CD2-CB 4.04Å; L569-A572 HydrophobicContact CG-CB 4.22Å; P570-A572 PolarHBondContact O-N 2.58Å; P570-A572 VanDerWaalsContact O-N 3.08Å; A572-V578 HydrophobicContact CB-CG2 4.15Å; A572-K599 VanDerWaalsContact O-CD 3.24Å; A572-K599 WeakPolarHBondContact O-CD 3.28Å; A572-K599 WeakPolarHBondContact O-CE 3.48Å; A572-K599 PolarHBondContact O-NZ 3.44Å; A572-W601 HydrophobicContact CB-CZ2 3.96Å; A572-W601 WeakPolarHBondContact O-CZ2 3.2Å
573H95.7Very high95.2Very high0 Ų041.3 Ų41.30%021%0.21CC..THydrogen-bonded Turntrans-130.583.7165.5-66.6-97.3000109.9D571 L575 H576 T591 S593 D595 T597D571-H573 PolarHBondContact O-N 3.47Å; D571-H573 VanDerWaalsContact O-N 3.09Å; H573-L575 PolarHBondContact O-N 3.01Å; H573-H576 HydrophobicContact CB-CB 4.31Å; H573-H576 CarbonylContact O-C 3.41Å; H573-H576 PolarHBondContact O-N 3.47Å; H573-T591 PolarHBondContact CD2-OG1 3.47Å; H573-T591 PolarHBondContact NE2-OG1 2.96Å; H573-S593 VanDerWaalsContact CB-CB 3.42Å; H573-S593 WeakPolarHBondContact CB-OG 3.4Å; H573-S593 WeakPolarHBondContact ND1-CB 3.33Å; H573-D595 IonicContact CE1-OD1 3.46Å; H573-D595 IonicContact CE1-OD2 3.68Å; H573-D595 IonicContact CG-OD2 3.43Å; H573-D595 IonicContact ND1-OD1 2.74Å; H573-D595 PolarHBondContact ND1-OD1 3.05Å; H573-D595 IonicContact ND1-OD2 3.17Å; H573-D595 PolarHBondContact ND1-OD2 3.21Å; H573-T597 PolarHBondContact CE1-O 3.31Å; H573-T597 PolarHBondContact CE1-OG1 3.02Å; H573-T597 PolarHBondContact ND1-OG1 2.97Å; H573-T597 VanDerWaalsContact ND1-OG1 3.15Å
574R93.9Very high95.5Very high104 Ų10441.1 Ų41.139%0.39221%0.205SC..THydrogen-bonded Turntrans-47.2132.6-178.8178.6172-73.4171.82.9112.4T55 E56 D571 H576T55-R574 VanDerWaalsContact CG2-O 3.25Å; T55-R574 WeakPolarHBondContact CG2-O 3.25Å; T55-R574 WeakPolarHBondContact O-CD 3.46Å; E56-R574 IonicContact OE1-NH1 2.86Å; D571-R574 HydrophobicContact CB-CB 4.24Å; D571-R574 PolarHBondContact O-N 2.82Å; D571-R574 IonicContact OD2-CZ 3.59Å; D571-R574 IonicContact OD2-NE 3.57Å; D571-R574 PolarHBondContact OD2-NE 2.9Å; D571-R574 VanDerWaalsContact OD2-NE 3.1Å; D571-R574 IonicContact OD2-NH2 3.68Å; D571-R574 PolarHBondContact OD2-NH2 2.97Å; R574-H576 PolarHBondContact O-CD2 2.92Å; R574-H576 VanDerWaalsContact O-CD2 3.23Å; R574-H576 PolarHBondContact O-N 2.8Å
575L93.3Very high95.6Very high62 Ų6237.4 Ų37.433%0.32519%0.185SC..THydrogen-bonded Turntrans64.39.6-176-58.1178.4000116.1K38 T55 H57 M553 H573K38-L575 HydrophobicContact CD-CB 4.38Å; K38-L575 HydrophobicContact CD-CD1 4.38Å; T55-L575 HydrophobicContact CG2-CB 4.33Å; T55-L575 HydrophobicContact CG2-CD1 4.34Å; H57-L575 WeakPolarHBondContact O-CD1 3.41Å; M553-L575 PolarHBondContact SD-N 2.69Å; H573-L575 PolarHBondContact O-N 3.01Å
576H93.9Very high95.8Very high22 Ų2235.4 Ų35.410%0.10218%0.175CC..SBendtrans-138.6156.2-178.3-62.7-85.8000112.8M553 H573 R574 S593 D595M553-H576 WeakPolarHBondContact CG-O 3.42Å; H573-H576 HydrophobicContact CB-CB 4.31Å; H573-H576 CarbonylContact O-C 3.41Å; H573-H576 PolarHBondContact O-N 3.47Å; R574-H576 PolarHBondContact O-CD2 2.92Å; R574-H576 VanDerWaalsContact O-CD2 3.23Å; R574-H576 PolarHBondContact O-N 2.8Å; H576-S593 WeakPolarHBondContact CB-OG 3.3Å; H576-D595 HydrophobicContact CB-CB 4.45Å
577H91.9Very high95.9Very high66 Ų6636 Ų3631%0.30618%0.182SC..  trans-79144-179.8-49.7166.9000110.6M551 S579 S593M551-H577 HydrophobicContact CG-CB 4.38Å; H577-S579 PolarHBondContact O-N 3.23Å; H577-S593 WeakPolarHBondContact O-CB 3.31Å; H577-S593 PolarHBondContact O-OG 3.5Å
578V96.7Very high95.9Very high0 Ų035.9 Ų35.90%018%0.182CC..EExtended strand (participates in β ladder)trans-81.8100.1172.2-172.80000108.8V535 S536 G550 V555 A572 L581V535-V578 WeakPolarHBondContact CG2-O 3.4Å; S536-V578 PolarHBondContact OG-O 2.85Å; G550-V578 PolarHBondContact O-N 2.76Å; G550-V578 VanDerWaalsContact O-N 3.09Å; V555-V578 HydrophobicContact CG2-CB 4.29Å; V555-V578 HydrophobicContact CG2-CG1 3.89Å; V555-V578 HydrophobicContact CG2-CG2 3.92Å; A572-V578 HydrophobicContact CB-CG2 4.15Å; V578-L581 HydrophobicContact CG1-CD2 3.68Å; V578-L581 HydrophobicContact CG1-CG 4.32Å
579S96.8Very high96Very high14 Ų1431 Ų3110%0.09816%0.16CC..EExtended strand (participates in β ladder)trans-80.6-27.4-169.350.80000113.5I323 H577 T592 S593I323-S579 WeakPolarHBondContact O-CB 3.24Å; I323-S579 PolarHBondContact O-OG 3.44Å; H577-S579 PolarHBondContact O-N 3.23Å; S579-T592 PolarHBondContact N-O 3.08Å; S579-T592 PolarHBondContact OG-O 2.83Å; S579-S593 WeakPolarHBondContact OG-CA 3.34Å
580S98Very high96.1Very high9 Ų930.9 Ų30.96%0.06316%0.16CC..EExtended strand (participates in β ladder)trans-157.7156.1178.6-159.40000112.5L326 T592L326-S580 PolarHBondContact N-OG 3.18Å; L326-S580 VanDerWaalsContact N-OG 3.1Å; S580-T592 PolarHBondContact O-N 2.94Å
581L97.8Very high96.3Very high8 Ų827.9 Ų27.94%0.04214%0.141CC..EExtended strand (participates in β ladder)trans-138.3146.4-175.3-61.5174.4000109.6A538 A547 T548 G549 V555 V578 V590 T591A538-L581 HydrophobicContact CB-CB 3.91Å; A538-L581 WeakPolarHBondContact CB-O 3.39Å; A547-L581 HydrophobicContact CB-CD1 3.94Å; T548-L581 VanDerWaalsContact C-CD1 3.46Å; G549-L581 VanDerWaalsContact N-CD1 3.29Å; V555-L581 HydrophobicContact CG1-CD2 4.4Å; V555-L581 HydrophobicContact CG2-CD2 4.08Å; V578-L581 HydrophobicContact CG1-CD2 3.68Å; V578-L581 HydrophobicContact CG1-CG 4.32Å; L581-V590 WeakPolarHBondContact CA-O 3.13Å; L581-T591 HydrophobicContact CD2-CG2 3.5Å; L581-T591 VanDerWaalsContact CD2-CG2 3.5Å
582A98.2Very high96.6Very high11 Ų1124.9 Ų24.99%0.09112%0.124CC..EExtended strand (participates in β ladder)trans-157.3163162.700000110.7L326 V328 V590L326-A582 HydrophobicContact CD1-CB 3.26Å; V328-A582 HydrophobicContact CB-CB 4.34Å; V328-A582 HydrophobicContact CG2-CB 3.84Å; A582-V590 PolarHBondContact N-O 3.39Å; A582-V590 VanDerWaalsContact N-O 3.08Å; A582-V590 WeakPolarHBondContact O-CA 3.32Å; A582-V590 WeakPolarHBondContact O-CB 3.23Å; A582-V590 PolarHBondContact O-N 3.34Å
583W98.3Very high96.7Very high18 Ų1824.9 Ų24.97%0.06812%0.124CC..EExtended strand (participates in β ladder)trans-107.7137179.9-66.186000110.8A538 P541 A547 I557 L589 I603 Y605A538-W583 PolarHBondContact O-NE1 2.88Å; A538-W583 VanDerWaalsContact O-NE1 3.12Å; P541-W583 HydrophobicContact CG-CB 4.31Å; A547-W583 HydrophobicContact CB-CZ2 3.93Å; I557-W583 HydrophobicContact CD1-CH2 4.1Å; I557-W583 HydrophobicContact CG1-CH2 4.24Å; I557-W583 HydrophobicContact CG1-CZ2 4.22Å; I557-W583 HydrophobicContact CG2-CH2 4.01Å; I557-W583 HydrophobicContact CG2-CZ2 4.04Å; W583-L589 HydrophobicContact CD2-CB 4.42Å; W583-L589 HydrophobicContact CD2-CD1 3.86Å; W583-L589 HydrophobicContact CE3-CB 4.12Å; W583-L589 HydrophobicContact CE3-CD1 4.42Å; W583-L589 HydrophobicContact CG-CD1 4.18Å; W583-L589 HydrophobicContact CH2-CB 4.37Å; W583-L589 HydrophobicContact CZ2-CD1 4.05Å; W583-L589 HydrophobicContact CZ3-CB 4.11Å; W583-I603 HydrophobicContact CH2-CG1 4.19Å; W583-I603 HydrophobicContact CH2-CG2 4.49Å; W583-I603 HydrophobicContact CZ3-CB 4.38Å; W583-I603 HydrophobicContact CZ3-CG1 4.05Å; W583-Y605 VanDerWaalsContact CH2-OH 3.31Å; W583-Y605 WeakPolarHBondContact CH2-OH 3.5Å
584I97.3Very high96.6Very high17 Ų1728.4 Ų28.49%0.08714%0.141CC..EExtended strand (participates in β ladder)trans-84.1-39.4171.2-63.6170.8000110.4V328 K330 S335 I337 A351 T588 V590 Q600V328-I584 HydrophobicContact CG1-CG1 4.09Å; V328-I584 HydrophobicContact CG2-CG1 4.2Å; K330-I584 VanDerWaalsContact CE-O 3.27Å; K330-I584 WeakPolarHBondContact CE-O 3.48Å; K330-I584 PolarHBondContact NZ-O 3.32Å; S335-I584 WeakPolarHBondContact OG-CG2 3.15Å; I337-I584 HydrophobicContact CD1-CD1 4.31Å; A351-I584 HydrophobicContact CB-CD1 3.76Å; I584-T588 HydrophobicContact CB-CG2 4.26Å; I584-T588 HydrophobicContact CD1-CG2 3.81Å; I584-T588 HydrophobicContact CG1-CG2 4.43Å; I584-T588 PolarHBondContact N-O 3.1Å; I584-V590 HydrophobicContact CD1-CG2 3.58Å; I584-V590 HydrophobicContact CG1-CG2 3.58Å; I584-Q600 HydrophobicContact CD1-CG 4.48Å
585D96.2Very high96.7Very high59 Ų5923.6 Ų23.632%0.31612%0.123SC..EExtended strand (participates in β ladder)trans-155.8179.9176.855.558.3000108H587 T588D585-H587 PolarHBondContact O-N 2.78Å; D585-H587 WeakPolarHBondContact OD1-CA 3.5Å; D585-H587 PolarHBondContact OD1-N 2.91Å; D585-T588 PolarHBondContact O-N 3.21Å; D585-T588 WeakPolarHBondContact OD1-CB 3.29Å; D585-T588 PolarHBondContact OD1-N 2.91Å; D585-T588 PolarHBondContact OD1-OG1 2.95Å; D585-T588 PolarHBondContact OD2-OG1 2.85Å
586A96.9Very high96.8Very high25 Ų2520.7 Ų20.721%0.20711%0.108CC..THydrogen-bonded Turntrans-62.7-11.9-177.400000114.5D542 Y605D542-A586 HydrophobicContact CB-CB 4.2Å; A586-Y605 VanDerWaalsContact O-CE2 3.26Å; A586-Y605 WeakPolarHBondContact O-CE2 3.33Å; A586-Y605 PolarHBondContact O-OH 2.88Å
587H97.3Very high97Very high96 Ų9619.7 Ų19.744%0.44410%0.103SC..THydrogen-bonded Turntrans-123.85.5-177.2-62.9-60.6000113.4D585 T602 I603 Y605D585-H587 PolarHBondContact O-N 2.78Å; D585-H587 WeakPolarHBondContact OD1-CA 3.5Å; D585-H587 PolarHBondContact OD1-N 2.91Å; H587-T602 CarbonylContact O-C 3.58Å; H587-T602 WeakPolarHBondContact O-CA 3.15Å; H587-I603 PolarHBondContact ND1-O 3.23Å; H587-I603 PolarHBondContact O-N 3.02Å; H587-Y605 AromaticContact CE1-CD2 3.66Å; H587-Y605 AromaticContact CE1-CE2 3.68Å; H587-Y605 AromaticContact ND1-CD2 3.82Å; H587-Y605 AromaticContact ND1-CE2 3.6Å
588T97.9Very high97.2Very high12 Ų1216.5 Ų16.57%0.0749%0.088CC..EExtended strand (participates in β ladder)trans-130.8103.6-176.7-49.70000110.7I584 D585 W601I584-T588 HydrophobicContact CB-CG2 4.26Å; I584-T588 HydrophobicContact CD1-CG2 3.81Å; I584-T588 HydrophobicContact CG1-CG2 4.43Å; I584-T588 PolarHBondContact N-O 3.1Å; D585-T588 PolarHBondContact O-N 3.21Å; D585-T588 WeakPolarHBondContact OD1-CB 3.29Å; D585-T588 PolarHBondContact OD1-N 2.91Å; D585-T588 PolarHBondContact OD1-OG1 2.95Å; D585-T588 PolarHBondContact OD2-OG1 2.85Å; T588-W601 WeakPolarHBondContact CA-O 3.35Å
589L98.5Very high97.3Very high0 Ų017.6 Ų17.60%09%0.093CC..EExtended strand (participates in β ladder)trans-94.4138.6177.6-179.768.2000110.6A547 V555 I557 W583 T591 Q600 W601 I603A547-L589 HydrophobicContact CB-CD1 3.95Å; A547-L589 HydrophobicContact CB-CD2 4.19Å; V555-L589 HydrophobicContact CG1-CD2 3.78Å; I557-L589 HydrophobicContact CD1-CD2 4.27Å; I557-L589 HydrophobicContact CG1-CD2 4.39Å; W583-L589 HydrophobicContact CD2-CB 4.42Å; W583-L589 HydrophobicContact CD2-CD1 3.86Å; W583-L589 HydrophobicContact CE3-CB 4.12Å; W583-L589 HydrophobicContact CE3-CD1 4.42Å; W583-L589 HydrophobicContact CG-CD1 4.18Å; W583-L589 HydrophobicContact CH2-CB 4.37Å; W583-L589 HydrophobicContact CZ2-CD1 4.05Å; W583-L589 HydrophobicContact CZ3-CB 4.11Å; L589-T591 HydrophobicContact CD2-CG2 4.16Å; L589-T591 HydrophobicContact CG-CG2 4.23Å; L589-Q600 CarbonylContact O-C 3.54Å; L589-Q600 WeakPolarHBondContact O-CA 3.48Å; L589-W601 PolarHBondContact N-O 3.43Å; L589-W601 PolarHBondContact O-N 2.78Å; L589-I603 HydrophobicContact CB-CD1 4.43Å; L589-I603 HydrophobicContact CB-CG1 4.06Å
590V98.5Very high97.3Very high0 Ų017 Ų170%09%0.089CC..EExtended strand (participates in β ladder)trans-111.1131.5173.9-170.80000109.1L326 V328 I337 L581 A582 I584 V598 K599 Q600L326-V590 HydrophobicContact CD1-CG1 4.5Å; L326-V590 HydrophobicContact CD2-CG1 4.13Å; V328-V590 HydrophobicContact CG2-CG2 4.21Å; I337-V590 HydrophobicContact CD1-CG1 3.9Å; I337-V590 HydrophobicContact CD1-CG2 3.96Å; I337-V590 HydrophobicContact CG1-CG1 4.19Å; I337-V590 HydrophobicContact CG1-CG2 4.15Å; I337-V590 HydrophobicContact CG2-CG1 4.23Å; L581-V590 WeakPolarHBondContact CA-O 3.13Å; A582-V590 PolarHBondContact N-O 3.39Å; A582-V590 VanDerWaalsContact N-O 3.08Å; A582-V590 WeakPolarHBondContact O-CA 3.32Å; A582-V590 WeakPolarHBondContact O-CB 3.23Å; A582-V590 PolarHBondContact O-N 3.34Å; I584-V590 HydrophobicContact CD1-CG2 3.58Å; I584-V590 HydrophobicContact CG1-CG2 3.58Å; V590-V598 HydrophobicContact CG1-CG1 3.37Å; V590-K599 CarbonylContact C-O 3.53Å; V590-K599 WeakPolarHBondContact CA-O 3.41Å; V590-Q600 HydrophobicContact CG2-CG 4.33Å
591T98.5Very high97.3Very high0 Ų017.3 Ų17.30%09%0.088CC..EExtended strand (participates in β ladder)trans-123148.2176.969.80000110.1V555 H573 L581 L589 V598 K599 W601V555-T591 HydrophobicContact CG2-CG2 4.21Å; H573-T591 PolarHBondContact CD2-OG1 3.47Å; H573-T591 PolarHBondContact NE2-OG1 2.96Å; L581-T591 HydrophobicContact CD2-CG2 3.5Å; L581-T591 VanDerWaalsContact CD2-CG2 3.5Å; L589-T591 HydrophobicContact CD2-CG2 4.16Å; L589-T591 HydrophobicContact CG-CG2 4.23Å; T591-V598 CarbonylContact O-C 3.54Å; T591-V598 WeakPolarHBondContact O-CA 3.23Å; T591-K599 PolarHBondContact N-O 3.39Å; T591-K599 PolarHBondContact O-N 3.07Å; T591-W601 PolarHBondContact OG1-NE1 2.96Å
592T98.1Very high97.3Very high0 Ų018.7 Ų18.70%010%0.097CC..EExtended strand (participates in β ladder)trans-136.2162.3171.1-161.50000111.2I323 L326 S579 S580 T597I323-T592 HydrophobicContact CB-CG2 4.15Å; I323-T592 WeakPolarHBondContact CB-OG1 3.21Å; I323-T592 WeakPolarHBondContact CD1-OG1 3.25Å; I323-T592 HydrophobicContact CG2-CG2 3.53Å; I323-T592 WeakPolarHBondContact CG2-OG1 3.4Å; L326-T592 HydrophobicContact CB-CG2 4.32Å; L326-T592 HydrophobicContact CD2-CG2 3.6Å; L326-T592 HydrophobicContact CG-CG2 4.34Å; S579-T592 PolarHBondContact N-O 3.08Å; S579-T592 PolarHBondContact OG-O 2.83Å; S580-T592 PolarHBondContact O-N 2.94Å; T592-T597 WeakPolarHBondContact CA-O 3.13Å; T592-T597 PolarHBondContact OG1-O 2.96Å
593S96.6Very high97.3Very high0 Ų018.2 Ų18.20%09%0.093CC..EExtended strand (participates in β ladder)trans-151.9178.3-176.5-174.80000114.1I323 H573 H576 H577 S579 D595 A596 T597I323-S593 PolarHBondContact N-O 3.15Å; H573-S593 VanDerWaalsContact CB-CB 3.42Å; H573-S593 WeakPolarHBondContact CB-OG 3.4Å; H573-S593 WeakPolarHBondContact ND1-CB 3.33Å; H576-S593 WeakPolarHBondContact CB-OG 3.3Å; H577-S593 WeakPolarHBondContact O-CB 3.31Å; H577-S593 PolarHBondContact O-OG 3.5Å; S579-S593 WeakPolarHBondContact OG-CA 3.34Å; S593-D595 WeakPolarHBondContact CB-OD1 3.39Å; S593-D595 PolarHBondContact O-N 3.19Å; S593-A596 PolarHBondContact O-N 2.92Å; S593-A596 VanDerWaalsContact O-N 3.15Å; S593-T597 PolarHBondContact N-O 2.85Å
594H94.3Very high97.1Very high73 Ų7323.2 Ų23.234%0.33812%0.116SC..THydrogen-bonded Turntrans-68-9.9173.4-65.7-160.9000113.4S322 A596S322-H594 VanDerWaalsContact OG-CA 3.28Å; S322-H594 WeakPolarHBondContact OG-CA 3.18Å; S322-H594 WeakPolarHBondContact OG-CB 3.37Å; S322-H594 PolarHBondContact OG-CD2 3.38Å; H594-A596 PolarHBondContact O-N 2.77Å
595D95Very high96.8Very high4 Ų428.4 Ų28.42%0.02114%0.135CC..THydrogen-bonded Turntrans-73.8-0.7168.566.38.7000113.6H573 H576 S593 T597H573-D595 IonicContact CE1-OD1 3.46Å; H573-D595 IonicContact CE1-OD2 3.68Å; H573-D595 IonicContact CG-OD2 3.43Å; H573-D595 IonicContact ND1-OD1 2.74Å; H573-D595 PolarHBondContact ND1-OD1 3.05Å; H573-D595 IonicContact ND1-OD2 3.17Å; H573-D595 PolarHBondContact ND1-OD2 3.21Å; H576-D595 HydrophobicContact CB-CB 4.45Å; S593-D595 WeakPolarHBondContact CB-OD1 3.39Å; S593-D595 PolarHBondContact O-N 3.19Å; D595-T597 HydrophobicContact CB-CG2 4.36Å; D595-T597 PolarHBondContact O-N 3.13Å; D595-T597 WeakPolarHBondContact OD1-CB 3.26Å; D595-T597 PolarHBondContact OD1-N 3.2Å; D595-T597 PolarHBondContact OD1-OG1 2.87Å; D595-T597 PolarHBondContact OD2-OG1 2.85Å; D595-T597 VanDerWaalsContact OD2-OG1 3.06Å
596A96.8Very high96.9Very high1 Ų126.9 Ų26.91%0.00813%0.126CC..SBendtrans6523.9-179.300000114.1S11 H319 K321 I323 S593 H594S11-A596 WeakPolarHBondContact CA-O 3.42Å; S11-A596 VanDerWaalsContact CB-O 3.26Å; S11-A596 WeakPolarHBondContact CB-O 3.41Å; H319-A596 HydrophobicContact CB-CB 4.13Å; K321-A596 WeakPolarHBondContact O-CB 3.31Å; I323-A596 VanDerWaalsContact CD1-C 3.5Å; S593-A596 PolarHBondContact O-N 2.92Å; S593-A596 VanDerWaalsContact O-N 3.15Å; H594-A596 PolarHBondContact O-N 2.77Å
597T96.8Very high96.9Very high0 Ų026.9 Ų26.90%012%0.121CC..  trans-110.4151.2178.473.20000111.3F9 I53 H573 T592 S593 D595F9-T597 WeakPolarHBondContact O-CA 3.29Å; I53-T597 HydrophobicContact CD1-CG2 3.45Å; I53-T597 VanDerWaalsContact CD1-CG2 3.45Å; H573-T597 PolarHBondContact CE1-O 3.31Å; H573-T597 PolarHBondContact CE1-OG1 3.02Å; H573-T597 PolarHBondContact ND1-OG1 2.97Å; H573-T597 VanDerWaalsContact ND1-OG1 3.15Å; T592-T597 WeakPolarHBondContact CA-O 3.13Å; T592-T597 PolarHBondContact OG1-O 2.96Å; S593-T597 PolarHBondContact N-O 2.85Å; D595-T597 HydrophobicContact CB-CG2 4.36Å; D595-T597 PolarHBondContact O-N 3.13Å; D595-T597 WeakPolarHBondContact OD1-CB 3.26Å; D595-T597 PolarHBondContact OD1-N 3.2Å; D595-T597 PolarHBondContact OD1-OG1 2.87Å; D595-T597 PolarHBondContact OD2-OG1 2.85Å; D595-T597 VanDerWaalsContact OD2-OG1 3.06Å
598V97.6Very high96.8Very high0 Ų023.1 Ų23.10%010%0.104CC..EExtended strand (participates in β ladder)trans-112.8131.4166.81790000107.9F9 I323 I337 V590 T591F9-V598 WeakPolarHBondContact CA-O 3.48Å; F9-V598 HydrophobicContact CB-CB 4.12Å; F9-V598 HydrophobicContact CD2-CB 4.1Å; F9-V598 HydrophobicContact CD2-CG1 4Å; F9-V598 PolarHBondContact N-O 3.05Å; F9-V598 PolarHBondContact O-N 3.09Å; I323-V598 HydrophobicContact CD1-CG2 3.86Å; I337-V598 HydrophobicContact CD1-CG1 4.41Å; I337-V598 HydrophobicContact CG2-CG1 4.19Å; V590-V598 HydrophobicContact CG1-CG1 3.37Å; T591-V598 CarbonylContact O-C 3.54Å; T591-V598 WeakPolarHBondContact O-CA 3.23Å
599K97.6Very high96.8Very high23 Ų2323.8 Ų23.810%0.111%0.105CC..EExtended strand (participates in β ladder)trans-121.9142.4179.2-65.5-178.8-175.1-177.20110.7L5 H7 V8 A572 V590 T591 W601L5-K599 HydrophobicContact CD1-CB 3.93Å; L5-K599 HydrophobicContact CD1-CD 4.16Å; L5-K599 HydrophobicContact CD1-CG 4.26Å; H7-K599 WeakPolarHBondContact O-CA 3.42Å; V8-K599 HydrophobicContact CG1-CG 4.49Å; V8-K599 HydrophobicContact CG2-CG 4.44Å; A572-K599 VanDerWaalsContact O-CD 3.24Å; A572-K599 WeakPolarHBondContact O-CD 3.28Å; A572-K599 WeakPolarHBondContact O-CE 3.48Å; A572-K599 PolarHBondContact O-NZ 3.44Å; V590-K599 CarbonylContact C-O 3.53Å; V590-K599 WeakPolarHBondContact CA-O 3.41Å; T591-K599 PolarHBondContact N-O 3.39Å; T591-K599 PolarHBondContact O-N 3.07Å; K599-W601 HydrophobicContact CB-CZ2 4.05Å; K599-W601 HydrophobicContact CD-CH2 4.39Å; K599-W601 HydrophobicContact CD-CZ2 3.68Å
600Q97.4Very high96.7Very high0 Ų025.3 Ų25.30%011%0.112CC..EExtended strand (participates in β ladder)trans-111.1136.1174.2-64.5-172.8-5.100110.5K6 H7 F9 I337 A351 I584 L589 V590K6-Q600 HydrophobicContact CB-CB 4.29Å; K6-Q600 WeakPolarHBondContact CB-O 3.4Å; K6-Q600 PolarHBondContact N-O 3.37Å; H7-Q600 HydrophobicContact CB-CB 4.22Å; H7-Q600 HydrophobicContact CB-CG 4.38Å; H7-Q600 PolarHBondContact CD2-OE1 3.12Å; H7-Q600 PolarHBondContact N-O 3.19Å; H7-Q600 PolarHBondContact O-N 2.87Å; F9-Q600 HydrophobicContact CE2-CG 4.2Å; F9-Q600 HydrophobicContact CZ-CG 4.46Å; I337-Q600 HydrophobicContact CD1-CG 4.4Å; I337-Q600 VanDerWaalsContact CD1-NE2 3.35Å; A351-Q600 PolarHBondContact O-NE2 3.39Å; A351-Q600 PolarHBondContact O-OE1 2.89Å; I584-Q600 HydrophobicContact CD1-CG 4.48Å; L589-Q600 CarbonylContact O-C 3.54Å; L589-Q600 WeakPolarHBondContact O-CA 3.48Å; V590-Q600 HydrophobicContact CG2-CG 4.33Å
601W97.9Very high96.5Very high16 Ų1626.9 Ų26.96%0.06112%0.119CC..EExtended strand (participates in β ladder)trans-126.1128.2-176-50.886000109.5E4 L5 L569 A572 T588 L589 T591 K599 I603E4-W601 CarbonylContact O-C 3.45Å; E4-W601 WeakPolarHBondContact O-CA 3.13Å; L5-W601 HydrophobicContact CB-CE3 3.85Å; L5-W601 HydrophobicContact CB-CH2 4.39Å; L5-W601 HydrophobicContact CB-CZ3 3.68Å; L5-W601 HydrophobicContact CD1-CD2 3.97Å; L5-W601 HydrophobicContact CD1-CE3 3.9Å; L5-W601 HydrophobicContact CD1-CH2 3.85Å; L5-W601 HydrophobicContact CD1-CZ2 3.88Å; L5-W601 HydrophobicContact CD1-CZ3 3.84Å; L5-W601 HydrophobicContact CG-CE3 4.48Å; L5-W601 HydrophobicContact CG-CZ3 4.24Å; L569-W601 HydrophobicContact CD1-CD2 4.23Å; L569-W601 HydrophobicContact CD1-CE3 3.67Å; L569-W601 HydrophobicContact CD1-CH2 4.3Å; L569-W601 HydrophobicContact CD1-CZ3 3.71Å; L569-W601 HydrophobicContact CD2-CD2 3.66Å; L569-W601 HydrophobicContact CD2-CE3 3.99Å; L569-W601 HydrophobicContact CD2-CG 3.92Å; L569-W601 HydrophobicContact CD2-CZ2 4.24Å; L569-W601 HydrophobicContact CD2-CZ3 4.4Å; L569-W601 HydrophobicContact CG-CE3 4.42Å; L569-W601 HydrophobicContact CG-CZ3 4.48Å; A572-W601 HydrophobicContact CB-CZ2 3.96Å; A572-W601 WeakPolarHBondContact O-CZ2 3.2Å; T588-W601 WeakPolarHBondContact CA-O 3.35Å; L589-W601 PolarHBondContact N-O 3.43Å; L589-W601 PolarHBondContact O-N 2.78Å; T591-W601 PolarHBondContact OG1-NE1 2.96Å; K599-W601 HydrophobicContact CB-CZ2 4.05Å; K599-W601 HydrophobicContact CD-CH2 4.39Å; K599-W601 HydrophobicContact CD-CZ2 3.68Å; W601-I603 HydrophobicContact CB-CD1 4.08Å
602T97.8Very high96.4Very high37 Ų3728.9 Ų28.923%0.22713%0.128CC..EExtended strand (participates in β ladder)trans-80.4128.7167.6-55.80000108.1F3 E4 H587F3-T602 CarbonylContact C-O 3.56Å; F3-T602 WeakPolarHBondContact CA-O 3.41Å; E4-T602 PolarHBondContact N-O 3.33Å; E4-T602 PolarHBondContact O-N 2.9Å; H587-T602 CarbonylContact O-C 3.58Å; H587-T602 WeakPolarHBondContact O-CA 3.15Å
603I97.9Very high96.3Very high1 Ų131.1 Ų31.11%0.00514%0.138CC..EExtended strand (participates in β ladder)trans-113135.8-178.1-55.4-53.4000109.5F3 I557 I567 W583 H587 L589 W601 Y605F3-I603 HydrophobicContact CB-CD1 3.94Å; I557-I603 HydrophobicContact CD1-CB 4.38Å; I557-I603 HydrophobicContact CD1-CD1 3.47Å; I557-I603 VanDerWaalsContact CD1-CD1 3.47Å; I557-I603 HydrophobicContact CD1-CG1 3.71Å; I557-I603 HydrophobicContact CD1-CG2 3.73Å; I567-I603 HydrophobicContact CD1-CG2 3.6Å; W583-I603 HydrophobicContact CH2-CG1 4.19Å; W583-I603 HydrophobicContact CH2-CG2 4.49Å; W583-I603 HydrophobicContact CZ3-CB 4.38Å; W583-I603 HydrophobicContact CZ3-CG1 4.05Å; H587-I603 PolarHBondContact ND1-O 3.23Å; H587-I603 PolarHBondContact O-N 3.02Å; L589-I603 HydrophobicContact CB-CD1 4.43Å; L589-I603 HydrophobicContact CB-CG1 4.06Å; W601-I603 HydrophobicContact CB-CD1 4.08Å; I603-Y605 HydrophobicContact CG2-CD1 4.24Å; I603-Y605 HydrophobicContact CG2-CE1 3.83Å
604K95.4Very high96.2Very high124 Ų12433.7 Ų33.754%0.53915%0.149SC..  trans-127.8115175.4-63.4179.5-177.5174.40108.4P2 I567P2-K604 PolarHBondContact O-N 2.91Å; I567-K604 WeakPolarHBondContact CD1-O 2.8Å
605Y90.4Very high96.4Very high125 Ų12530.1 Ų30.149%0.4913%0.132SC..  trans-720178.8-56.5-65.1000112.2H545 I557 I567 W583 A586 H587 I603H545-Y605 HydrophobicContact CB-CE1 4.11Å; H545-Y605 AromaticContact CD2-CD1 3.74Å; H545-Y605 AromaticContact CD2-CE1 3.46Å; H545-Y605 VanDerWaalsContact CD2-CE1 3.46Å; H545-Y605 WeakPolarHBondContact CD2-CE1 3.09Å; H545-Y605 AromaticContact CE1-CD1 3.74Å; H545-Y605 AromaticContact CE1-CE1 3.72Å; H545-Y605 AromaticContact CE1-CG 3.88Å; H545-Y605 AromaticContact CE1-CZ 3.85Å; H545-Y605 AromaticContact CG-CE1 3.45Å; H545-Y605 VanDerWaalsContact CG-CE1 3.45Å; H545-Y605 AromaticContact CG-CZ 3.67Å; H545-Y605 AromaticContact ND1-CE1 3.6Å; H545-Y605 AromaticContact ND1-CE2 3.88Å; H545-Y605 AromaticContact ND1-CZ 3.47Å; H545-Y605 AromaticContact NE2-CD1 3.46Å; H545-Y605 WeakPolarHBondContact NE2-CD1 3.5Å; H545-Y605 AromaticContact NE2-CE1 3.62Å; H545-Y605 AromaticContact NE2-CG 3.93Å; I557-Y605 HydrophobicContact CG2-CE1 3.96Å; I567-Y605 HydrophobicContact CD1-CD1 3.92Å; I567-Y605 HydrophobicContact CD1-CE1 4.37Å; W583-Y605 VanDerWaalsContact CH2-OH 3.31Å; W583-Y605 WeakPolarHBondContact CH2-OH 3.5Å; A586-Y605 VanDerWaalsContact O-CE2 3.26Å; A586-Y605 WeakPolarHBondContact O-CE2 3.33Å; A586-Y605 PolarHBondContact O-OH 2.88Å; H587-Y605 AromaticContact CE1-CD2 3.66Å; H587-Y605 AromaticContact CE1-CE2 3.68Å; H587-Y605 AromaticContact ND1-CD2 3.82Å; H587-Y605 AromaticContact ND1-CE2 3.6Å; I603-Y605 HydrophobicContact CG2-CD1 4.24Å; I603-Y605 HydrophobicContact CG2-CE1 3.83Å

Retrieved 605 of 605 residues in 1131 ms (Link to these results)

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