A0A5K4FAL9_SCHMA Loading...

WD_REPEATS_REGION domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4FAL9, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 902 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
1M37.2Very low67Low236 Ų236107.5 Ų107.5100%1.16354%0.539SS*.  0101.50-71175.4-168.100108.5A3M1-A3 PolarHBondContact O-N 2.98Å
2N38.4Very low69.6Low175 Ų17598.6 Ų98.694%0.93649%0.494SS*.  trans-70.879.6158.2-80.6-13.1000105.8C4N2-C4 PolarHBondContact O-N 3.23Å
3A45.9Very low71.7Confident81 Ų8191.7 Ų91.767%0.66946%0.459SS*.  trans-59.698.8157.800000103.6M1 R5M1-A3 PolarHBondContact O-N 2.98Å; A3-R5 VanDerWaalsContact C-N 3.28Å; A3-R5 PolarHBondContact O-N 3.27Å
4C46.8Very low73.5Confident103 Ų10385.3 Ų85.370%0.69643%0.427SS*.  trans-43.6106.1166.3-175.20000104.1N2 K6N2-C4 PolarHBondContact O-N 3.23Å; C4-K6 PolarHBondContact O-N 3.1Å
5R53.6Low74.9Confident230 Ų23081.1 Ų81.187%0.86840%0.404SS*.  trans-53.6110.7-177-82.4-177.6176.1172.8-0.6104A3 K7A3-R5 VanDerWaalsContact C-N 3.28Å; A3-R5 PolarHBondContact O-N 3.27Å; R5-K7 PolarHBondContact O-N 2.87Å
6K62.1Low76Confident151 Ų15179.4 Ų79.466%0.65741%0.407SS*.PPolyproline II helixtrans-60.2116.3-174.2-64.2-173.8173.4-1750105.6C4 G598C4-K6 PolarHBondContact O-N 3.1Å; K6-G598 WeakPolarHBondContact CB-O 3.09Å; K6-G598 WeakPolarHBondContact CD-O 3.42Å
7K77.3Confident76.8Confident109 Ų10981.5 Ų81.547%0.47441%0.414SS..PPolyproline II helixtrans-65.1139.3-170.9-71.4-177.7-177.7179.60109.8R5 E511 G598R5-K7 PolarHBondContact O-N 2.87Å; K7-E511 HydrophobicContact CB-CB 4.12Å; K7-E511 HydrophobicContact CD-CB 4.46Å; K7-G598 WeakPolarHBondContact O-CA 3.4Å
8G88.5Confident77.5Confident12 Ų1283.2 Ų83.212%0.12442%0.423CS..PPolyproline II helixtrans-66.6157.617700000111.5E511G8-E511 PolarHBondContact N-OE2 3.48Å; G8-E511 PolarHBondContact O-N 3.4Å
9R94.4Very high78.2Confident80 Ų8080 Ų8030%0.30241%0.406SS..EExtended strand (participates in β ladder)trans-130.6137.2-179.8175.2175.9-70.8172.7-3.8110.7H508 L509 D510 S596R9-H508 HydrophobicContact CG-CB 4.41Å; R9-L509 WeakPolarHBondContact CA-O 3.42Å; R9-D510 WeakPolarHBondContact CG-OD1 3.22Å; R9-D510 IonicContact CZ-OD1 3.21Å; R9-D510 IonicContact CZ-OD2 2.62Å; R9-D510 IonicContact NE-OD1 3.28Å; R9-D510 PolarHBondContact NE-OD1 3.25Å; R9-D510 IonicContact NE-OD2 3.92Å; R9-D510 IonicContact NH2-OD1 4Å; R9-D510 PolarHBondContact NH2-OD1 3.01Å; R9-D510 IonicContact NH2-OD2 3.65Å; R9-D510 PolarHBondContact NH2-OD2 2.67Å; R9-S596 PolarHBondContact N-O 3.06Å; R9-S596 PolarHBondContact O-N 2.72Å
10L96.3Very high78.8Confident0 Ų078.9 Ų78.90%041%0.405CS..EExtended strand (participates in β ladder)trans-106.6136.6164.5-179.3149.7000108.3F12 L509 L548 L551 F552 I593 I594 L595 W627 I628L10-F12 HydrophobicContact CD2-CD1 3.98Å; L10-L509 HydrophobicContact CB-CB 4.44Å; L10-L509 HydrophobicContact CD2-CD1 3.95Å; L10-L509 HydrophobicContact CD2-CG 4.39Å; L10-L509 PolarHBondContact N-O 3.5Å; L10-L509 PolarHBondContact O-N 3.44Å; L10-L548 HydrophobicContact CD1-CD2 4.28Å; L10-L551 HydrophobicContact CD1-CD1 4.49Å; L10-L551 HydrophobicContact CD2-CD1 3.85Å; L10-F552 HydrophobicContact CD1-CE2 3.61Å; L10-F552 HydrophobicContact CD1-CZ 3.72Å; L10-I593 HydrophobicContact CD1-CG2 4.02Å; L10-I593 HydrophobicContact CD2-CG2 4.41Å; L10-I593 HydrophobicContact CG-CG2 4.11Å; L10-I594 CarbonylContact C-O 3.54Å; L10-I594 WeakPolarHBondContact CA-O 3.31Å; L10-L595 HydrophobicContact CB-CD2 4.27Å; L10-L595 HydrophobicContact CD1-CD2 3.88Å; L10-L595 HydrophobicContact CG-CD2 4.15Å; L10-W627 HydrophobicContact CB-CH2 4.16Å; L10-W627 HydrophobicContact CB-CZ2 4.22Å; L10-I628 HydrophobicContact CB-CD1 4.11Å; L10-I628 HydrophobicContact CD1-CD1 3.81Å
11S96.9Very high79.6Confident6 Ų680 Ų804%0.04241%0.407CS..EExtended strand (participates in β ladder)trans-128.2147.8174.5-40.90000110.5I507 H508 I593 I594S11-I507 CarbonylContact C-O 3.42Å; S11-I507 WeakPolarHBondContact CA-O 3.24Å; S11-H508 VanDerWaalsContact CB-ND1 3.35Å; S11-H508 WeakPolarHBondContact CB-ND1 3.4Å; S11-H508 PolarHBondContact OG-CE1 3.16Å; S11-H508 PolarHBondContact OG-ND1 3.46Å; S11-I593 CarbonylContact O-C 3.48Å; S11-I593 WeakPolarHBondContact O-CA 3.09Å; S11-I594 PolarHBondContact N-O 3.45Å; S11-I594 PolarHBondContact O-N 2.92Å
12F97.5Very high82.4Confident0 Ų068.8 Ų68.80%035%0.352CS..EExtended strand (participates in β ladder)trans-143.1155.1169.865.3-85000111.8L10 I14 V465 A468 I506 I507 L509 L547 L551 T591 P592 I593L10-F12 HydrophobicContact CD2-CD1 3.98Å; F12-I14 HydrophobicContact CD2-CG1 4.3Å; F12-I14 HydrophobicContact CE2-CD1 4.32Å; F12-I14 HydrophobicContact CE2-CG1 3.95Å; F12-V465 HydrophobicContact CZ-CG1 4.16Å; F12-A468 HydrophobicContact CD2-CB 3.88Å; F12-A468 HydrophobicContact CE2-CB 3.63Å; F12-I506 WeakPolarHBondContact O-CA 3.37Å; F12-I507 HydrophobicContact CD1-CB 4.03Å; F12-I507 HydrophobicContact CD1-CG2 4.39Å; F12-I507 HydrophobicContact CD2-CB 4.38Å; F12-I507 HydrophobicContact CD2-CG1 4.46Å; F12-I507 HydrophobicContact CE1-CB 3.5Å; F12-I507 HydrophobicContact CE1-CG1 4.25Å; F12-I507 HydrophobicContact CE1-CG2 3.51Å; F12-I507 HydrophobicContact CE2-CB 3.9Å; F12-I507 HydrophobicContact CE2-CG1 3.77Å; F12-I507 HydrophobicContact CG-CB 4.44Å; F12-I507 HydrophobicContact CZ-CB 3.45Å; F12-I507 VanDerWaalsContact CZ-CB 3.45Å; F12-I507 HydrophobicContact CZ-CG1 3.66Å; F12-I507 HydrophobicContact CZ-CG2 3.6Å; F12-I507 PolarHBondContact N-O 2.8Å; F12-I507 PolarHBondContact O-N 3.24Å; F12-L509 HydrophobicContact CE1-CD1 4.49Å; F12-L547 HydrophobicContact CE1-CD1 4.46Å; F12-L547 HydrophobicContact CE1-CD2 3.74Å; F12-L547 HydrophobicContact CE1-CG 4.48Å; F12-L547 HydrophobicContact CZ-CD1 4.23Å; F12-L547 HydrophobicContact CZ-CD2 3.86Å; F12-L551 HydrophobicContact CD1-CD1 4.21Å; F12-L551 HydrophobicContact CE1-CD1 4.43Å; F12-L551 HydrophobicContact CG-CD2 4.48Å; F12-T591 HydrophobicContact CB-CG2 4.12Å; F12-T591 HydrophobicContact CD2-CG2 4.09Å; F12-T591 HydrophobicContact CG-CG2 4.49Å; F12-P592 WeakPolarHBondContact CA-O 3.38Å; F12-P592 VanDerWaalsContact CB-O 3.23Å; F12-P592 WeakPolarHBondContact CB-O 3.47Å; F12-I593 HydrophobicContact CB-CG1 4.41Å
13F96.8Very high85.1Confident9 Ų962.4 Ų62.44%0.03931%0.314CS..EExtended strand (participates in β ladder)trans-101.9134-178.8-71.4-117.3000109.7R15 C502 M504 I506 P592 I594F13-R15 HydrophobicContact CB-CG 4.39Å; F13-C502 HydrophobicContact CE1-CB 3.98Å; F13-M504 HydrophobicContact CD1-CE 4.3Å; F13-I506 HydrophobicContact CD1-CD1 4.25Å; F13-I506 HydrophobicContact CD1-CG1 3.76Å; F13-I506 HydrophobicContact CD2-CG1 4.49Å; F13-I506 HydrophobicContact CD2-CG2 4.4Å; F13-I506 HydrophobicContact CE1-CD1 3.51Å; F13-I506 HydrophobicContact CE1-CG1 3.55Å; F13-I506 HydrophobicContact CE2-CD1 4.28Å; F13-I506 HydrophobicContact CE2-CG1 4.25Å; F13-I506 HydrophobicContact CE2-CG2 4.16Å; F13-I506 HydrophobicContact CG-CG1 4.23Å; F13-I506 HydrophobicContact CZ-CD1 3.52Å; F13-I506 HydrophobicContact CZ-CG1 3.81Å; F13-I506 HydrophobicContact CZ-CG2 4.44Å; F13-P592 HydrophobicContact CB-CG 4.12Å; F13-P592 HydrophobicContact CD2-CB 4.31Å; F13-P592 PolarHBondContact N-O 3.07Å; F13-P592 VanDerWaalsContact N-O 3.15Å; F13-I594 HydrophobicContact CD2-CD1 4.39Å; F13-I594 HydrophobicContact CE2-CD1 3.53Å; F13-I594 HydrophobicContact CZ-CD1 4.34Å
14I97.4Very high87.4Confident2 Ų259.7 Ų59.71%0.0129%0.29CS..  trans-95.4109.4168.8-53179.9000108.1F12 Y463 A468 P505 I507F12-I14 HydrophobicContact CD2-CG1 4.3Å; F12-I14 HydrophobicContact CE2-CD1 4.32Å; F12-I14 HydrophobicContact CE2-CG1 3.95Å; I14-Y463 HydrophobicContact CB-CD1 4.29Å; I14-Y463 HydrophobicContact CG2-CD1 3.43Å; I14-Y463 VanDerWaalsContact CG2-CD1 3.43Å; I14-Y463 HydrophobicContact CG2-CE1 3.97Å; I14-Y463 HydrophobicContact CG2-CG 4.44Å; I14-A468 HydrophobicContact CG1-CB 4.35Å; I14-P505 HydrophobicContact CB-CB 4.34Å; I14-P505 PolarHBondContact N-O 2.87Å; I14-P505 WeakPolarHBondContact O-CD 3.39Å; I14-I507 HydrophobicContact CD1-CD1 4.22Å; I14-I507 HydrophobicContact CD1-CG1 3.86Å; I14-I507 HydrophobicContact CG1-CG1 4.21Å
15R94.4Very high89.8Confident23 Ų2354.8 Ų54.89%0.08726%0.257CS..  trans-156.3169.3-173.965.1164.7-166141.24.3113.2F13 E19 E64 M504 H590F13-R15 HydrophobicContact CB-CG 4.39Å; R15-E19 HydrophobicContact CB-CG 4.48Å; R15-E64 IonicContact CZ-OE1 3.96Å; R15-E64 IonicContact CZ-OE2 3.97Å; R15-E64 VanDerWaalsContact CZ-OE2 3.25Å; R15-E64 IonicContact NH1-OE1 3.4Å; R15-E64 PolarHBondContact NH1-OE1 2.88Å; R15-E64 IonicContact NH1-OE2 3.93Å; R15-E64 PolarHBondContact NH1-OE2 3.28Å; R15-E64 IonicContact NH2-OE1 2.79Å; R15-E64 IonicContact NH2-OE2 2.7Å; R15-E64 PolarHBondContact NH2-OE2 3.4Å; R15-M504 HydrophobicContact CB-SD 3.73Å; R15-H590 PolarHBondContact O-NE2 2.72Å
16A92Very high91.9Very high53 Ų5343.8 Ų43.844%0.43822%0.216SC..  trans-71.1161.2170.700000111.2I18 E19A16-I18 VanDerWaalsContact C-N 3.27Å; A16-I18 PolarHBondContact O-N 2.88Å; A16-E19 PolarHBondContact N-OE1 3.45Å
17E90.9Very high93.6Very high116 Ų11637.7 Ų37.754%0.54219%0.19SC..SBendtrans-63.5-36.9177.1-178.5169.5-160.200111.9H590E17-H590 WeakPolarHBondContact CA-CD2 3.45Å; E17-H590 HydrophobicContact CB-CB 4.22Å; E17-H590 HydrophobicContact CG-CB 3.94Å; E17-H590 PolarHBondContact N-NE2 2.86Å
18I88.7Confident94.6Very high112 Ų11232.5 Ų32.557%0.57417%0.168SC*.  trans-119.9123.5177.9-56.7174.9000107.7A16 P20A16-I18 VanDerWaalsContact C-N 3.27Å; A16-I18 PolarHBondContact O-N 2.88Å; I18-P20 WeakPolarHBondContact O-CD 3.29Å
19E90.3Very high95.1Very high22 Ų2232 Ų3210%0.10316%0.162CC..  trans-109.282.4176.7-73.5-64162.800110.1R15 A16 K21 I46 R48 M504R15-E19 HydrophobicContact CB-CG 4.48Å; A16-E19 PolarHBondContact N-OE1 3.45Å; E19-K21 VanDerWaalsContact C-N 3.27Å; E19-K21 PolarHBondContact O-N 3.35Å; E19-I46 HydrophobicContact CB-CD1 4.07Å; E19-R48 PolarHBondContact O-NE 3.35Å; E19-R48 PolarHBondContact O-NH2 3.31Å; E19-R48 VanDerWaalsContact O-NH2 3.1Å; E19-M504 HydrophobicContact CG-SD 4.09Å
20P91.5Very high95.3Very high57 Ų5730.3 Ų30.337%0.3716%0.158SC..  trans-73.4-19-164.928.6-36.3000114.2I18 W50 L59I18-P20 WeakPolarHBondContact O-CD 3.29Å; P20-W50 WeakPolarHBondContact O-CH2 3.28Å; P20-W50 WeakPolarHBondContact O-CZ3 3.36Å; P20-L59 VanDerWaalsContact CA-CD2 3.47Å; P20-L59 HydrophobicContact CB-CD2 3.52Å
21K94.8Very high95.3Very high104 Ų10431.5 Ų31.545%0.45216%0.163SC..SBendtrans-115.1150.3-176.5-58.3-176.6-179179.50110.5E19 R23 R48E19-K21 VanDerWaalsContact C-N 3.27Å; E19-K21 PolarHBondContact O-N 3.35Å; K21-R23 PolarHBondContact O-N 2.76Å; K21-R48 PolarHBondContact O-NE 2.89Å; K21-R48 PolarHBondContact O-NH2 3.17Å
22N95.7Very high95.2Very high0 Ų032 Ų320%017%0.165CC..  trans-60129.3170.8-59.7-43.6000109.7V26 R48 T310 G436N22-V26 HydrophobicContact CB-CG2 4.27Å; N22-R48 PolarHBondContact OD1-NH1 3.19Å; N22-T310 WeakPolarHBondContact CB-O 3.33Å; N22-T310 PolarHBondContact ND2-O 3.03Å; N22-T310 WeakPolarHBondContact O-CB 3.33Å; N22-T310 WeakPolarHBondContact O-CG2 3.4Å; N22-G436 PolarHBondContact O-N 2.85Å
23R94.3Very high95Very high40 Ų4035.2 Ų35.215%0.15119%0.186CC..  trans-98.9-3178.5-65.8-72-65.4-172.43.1112.9K21 D44 S437 P438 G503 M504K21-R23 PolarHBondContact O-N 2.76Å; R23-D44 HydrophobicContact CB-CB 4.01Å; R23-D44 PolarHBondContact N-OD2 3.27Å; R23-S437 PolarHBondContact NH1-O 3.5Å; R23-S437 PolarHBondContact NH2-O 2.82Å; R23-P438 VanDerWaalsContact O-CB 3.32Å; R23-P438 WeakPolarHBondContact O-CB 3.29Å; R23-G503 PolarHBondContact NE-O 3.4Å; R23-G503 PolarHBondContact NH2-O 3.23Å; R23-M504 HydrophobicContact CB-CG 4.44Å; R23-M504 HydrophobicContact CG-CG 4.22Å; R23-M504 HydrophobicContact CG-SD 4.3Å
24S95.2Very high94.7Very high24 Ų2440.3 Ų40.317%0.16822%0.221CC..SBendtrans-154.2-177.5177.5-1700000109.8R43S24-R43 WeakPolarHBondContact OG-CB 3.33Å
25G96.5Very high94.5Very high0 Ų043.2 Ų43.20%024%0.239CC..  trans-52.8150178.400000113.5R43 T307 C308 N309G25-R43 VanDerWaalsContact O-CB 3.26Å; G25-R43 WeakPolarHBondContact O-CB 3.37Å; G25-R43 VanDerWaalsContact O-CG 3.28Å; G25-R43 WeakPolarHBondContact O-CG 3.34Å; G25-R43 PolarHBondContact O-N 3Å; G25-T307 WeakPolarHBondContact CA-O 3.4Å; G25-C308 WeakPolarHBondContact CA-O 3.17Å; G25-N309 WeakPolarHBondContact CA-O 3.43Å
26V98.4Very high94.5Very high0 Ų043.7 Ų43.70%024%0.243CC..EExtended strand (participates in β ladder)trans-103.5119.4177.81760000108.9N22 S28 L29 T40 A41 L290 A306 T307 V312N22-V26 HydrophobicContact CB-CG2 4.27Å; V26-S28 WeakPolarHBondContact CG1-O 3.02Å; V26-L29 HydrophobicContact CG1-CD2 3.89Å; V26-T40 HydrophobicContact CG1-CG2 4.35Å; V26-A41 CarbonylContact C-O 3.45Å; V26-A41 WeakPolarHBondContact CA-O 3.31Å; V26-L290 WeakPolarHBondContact O-CD1 3.41Å; V26-A306 HydrophobicContact CB-CB 3.74Å; V26-A306 HydrophobicContact CG1-CB 3.65Å; V26-A306 WeakPolarHBondContact O-CB 3.3Å; V26-T307 PolarHBondContact N-O 3.49Å; V26-T307 VanDerWaalsContact N-O 3.1Å; V26-V312 HydrophobicContact CB-CG2 4.16Å; V26-V312 HydrophobicContact CG1-CG2 4.3Å; V26-V312 HydrophobicContact CG2-CG2 3.78Å
27N98.5Very high94.7Very high23 Ų2344.3 Ų44.312%0.12323%0.234CC..EExtended strand (participates in β ladder)trans-86.6-27.8-174.9-70.3-38.9000113.2A41 R43 V70 T71N27-A41 PolarHBondContact N-O 3.32Å; N27-R43 VanDerWaalsContact ND2-CG 3.3Å; N27-R43 WeakPolarHBondContact ND2-CG 3.46Å; N27-R43 PolarHBondContact OD1-NE 2.87Å; N27-R43 PolarHBondContact OD1-NH2 3.47Å; N27-V70 WeakPolarHBondContact CB-O 3.32Å; N27-V70 PolarHBondContact ND2-O 2.92Å; N27-T71 WeakPolarHBondContact CB-O 3.44Å
28S98.4Very high95Very high0 Ų038.8 Ų38.80%021%0.208CC..EExtended strand (participates in β ladder)trans-154157.7-175.9-169.80000112.9V26 A41 D72 I73V26-S28 WeakPolarHBondContact CG1-O 3.02Å; S28-A41 PolarHBondContact O-N 2.9Å; S28-D72 VanDerWaalsContact CB-OD1 3.27Å; S28-D72 WeakPolarHBondContact CB-OD1 3.45Å; S28-D72 PolarHBondContact OG-OD1 2.81Å; S28-I73 PolarHBondContact OG-N 2.92Å
29L98.4Very high95.5Very high1 Ų133.6 Ų33.61%0.00518%0.182CC..EExtended strand (participates in β ladder)trans-138.1141.1-171.2-63.3174.3000109.9V26 L38 F39 T40 L293 W304 A306 V312V26-L29 HydrophobicContact CG1-CD2 3.89Å; L29-L38 HydrophobicContact CD2-CD2 4.5Å; L29-F39 WeakPolarHBondContact CA-O 3.35Å; L29-T40 HydrophobicContact CD2-CG2 3.63Å; L29-L293 HydrophobicContact CB-CB 3.98Å; L29-L293 HydrophobicContact CB-CD2 3.89Å; L29-L293 HydrophobicContact CD1-CB 4.28Å; L29-W304 HydrophobicContact CD1-CB 3.85Å; L29-A306 HydrophobicContact CD1-CB 3.69Å; L29-A306 HydrophobicContact CD2-CB 4.07Å; L29-A306 HydrophobicContact CG-CB 3.79Å; L29-V312 HydrophobicContact CD1-CG1 4.39Å; L29-V312 HydrophobicContact CD2-CG1 3.96Å
30Q97.9Very high95.8Very high44 Ų4432.6 Ų32.621%0.20618%0.177CC..EExtended strand (participates in β ladder)trans-138.6143166.9-70-65.8-26.900109.4L38 F39 I73 L75Q30-L38 CarbonylContact O-C 3.51Å; Q30-L38 WeakPolarHBondContact O-CA 3.32Å; Q30-F39 HydrophobicContact CB-CB 4.21Å; Q30-F39 PolarHBondContact N-O 2.76Å; Q30-F39 PolarHBondContact O-N 3.26Å; Q30-I73 HydrophobicContact CB-CD1 4.16Å; Q30-I73 HydrophobicContact CG-CB 4.43Å; Q30-I73 HydrophobicContact CG-CD1 3.97Å; Q30-I73 HydrophobicContact CG-CG1 3.93Å; Q30-I73 WeakPolarHBondContact CG-O 3.16Å; Q30-I73 PolarHBondContact NE2-O 2.91Å; Q30-L75 HydrophobicContact CB-CB 4.01Å; Q30-L75 HydrophobicContact CG-CB 4.21Å
31Y96.8Very high96.2Very high26 Ų2629.9 Ų29.910%0.10216%0.159CC..EExtended strand (participates in β ladder)trans-128.8128.9-177.9179.6-112.9000109.9P33 D36 R37 L38 T52 H295 F302Y31-P33 HydrophobicContact CD1-CB 4.35Å; Y31-P33 HydrophobicContact CE1-CB 3.92Å; Y31-P33 WeakPolarHBondContact O-CD 3.22Å; Y31-D36 PolarHBondContact OH-OD1 2.83Å; Y31-R37 CarbonylContact C-O 3.58Å; Y31-R37 WeakPolarHBondContact CA-O 3.33Å; Y31-R37 VanDerWaalsContact CD2-O 3.31Å; Y31-R37 WeakPolarHBondContact CD2-O 3.33Å; Y31-L38 HydrophobicContact CD2-CB 4.18Å; Y31-L38 HydrophobicContact CD2-CD1 4.3Å; Y31-T52 HydrophobicContact CD2-CG2 4.19Å; Y31-T52 HydrophobicContact CE2-CG2 3.68Å; Y31-T52 WeakPolarHBondContact CE2-OG1 3.46Å; Y31-T52 PolarHBondContact OH-OG1 2.72Å; Y31-H295 HydrophobicContact CD1-CB 4.26Å; Y31-H295 AromaticContact CD1-ND1 3.83Å; Y31-H295 HydrophobicContact CE1-CB 4.49Å; Y31-H295 AromaticContact CE1-CG 3.9Å; Y31-H295 AromaticContact CE1-ND1 3.76Å; Y31-F302 HydrophobicContact CE1-CE2 4.35Å; Y31-F302 AromaticContact CE1-CZ 4Å; Y31-F302 HydrophobicContact CE1-CZ 4Å
32D95.6Very high96.3Very high17 Ų1724.9 Ų24.99%0.09114%0.138CC..EExtended strand (participates in β ladder)trans-99.1106171.6-179.43.4000109.6C34 T35 D36 R37 F39 L75D32-C34 VanDerWaalsContact C-N 3.26Å; D32-C34 PolarHBondContact O-N 3.33Å; D32-C34 WeakPolarHBondContact OD1-CB 3.48Å; D32-C34 PolarHBondContact OD1-N 2.87Å; D32-T35 WeakPolarHBondContact CB-OG1 3.32Å; D32-T35 PolarHBondContact O-N 3.43Å; D32-T35 WeakPolarHBondContact OD2-CB 3.39Å; D32-T35 VanDerWaalsContact OD2-CG2 3.25Å; D32-T35 WeakPolarHBondContact OD2-CG2 3.19Å; D32-T35 PolarHBondContact OD2-OG1 2.77Å; D32-D36 WeakPolarHBondContact O-CA 3.2Å; D32-D36 PolarHBondContact O-N 2.86Å; D32-R37 HydrophobicContact CB-CB 4.47Å; D32-R37 PolarHBondContact N-O 3.08Å; D32-R37 PolarHBondContact O-N 3.02Å; D32-R37 VanDerWaalsContact O-N 3.11Å; D32-F39 HydrophobicContact CB-CE2 4.47Å; D32-L75 HydrophobicContact CB-CD2 3.82Å
33P91.9Very high96.3Very high67 Ų6727.5 Ų27.544%0.43515%0.147SC..THydrogen-bonded Turntrans-72.7-17.6179.731.6-36.4000113.3Y31 H295Y31-P33 HydrophobicContact CD1-CB 4.35Å; Y31-P33 HydrophobicContact CE1-CB 3.92Å; Y31-P33 WeakPolarHBondContact O-CD 3.22Å; P33-H295 VanDerWaalsContact CB-CE1 3.48Å; P33-H295 WeakPolarHBondContact CB-CE1 3.38Å
34C92Very high96.4Very high116 Ų11625.6 Ų25.678%0.78414%0.14SC*.THydrogen-bonded Turntrans-75.3-30.2177.4-66.60000111.8D32D32-C34 VanDerWaalsContact C-N 3.26Å; D32-C34 PolarHBondContact O-N 3.33Å; D32-C34 WeakPolarHBondContact OD1-CB 3.48Å; D32-C34 PolarHBondContact OD1-N 2.87Å
35T93.5Very high96.4Very high62 Ų6224.8 Ų24.838%0.3813%0.134SC..THydrogen-bonded Turntrans-112.3-1.4-178.663.90000113.7D32 R37D32-T35 WeakPolarHBondContact CB-OG1 3.32Å; D32-T35 PolarHBondContact O-N 3.43Å; D32-T35 WeakPolarHBondContact OD2-CB 3.39Å; D32-T35 VanDerWaalsContact OD2-CG2 3.25Å; D32-T35 WeakPolarHBondContact OD2-CG2 3.19Å; D32-T35 PolarHBondContact OD2-OG1 2.77Å; T35-R37 PolarHBondContact O-N 2.8Å; T35-R37 WeakPolarHBondContact OG1-CB 3.34Å; T35-R37 WeakPolarHBondContact OG1-CD 3.44Å; T35-R37 VanDerWaalsContact OG1-CG 3.3Å; T35-R37 WeakPolarHBondContact OG1-CG 3.33Å
36D93.7Very high96.4Very high33 Ų3324.9 Ų24.918%0.17614%0.135CC..THydrogen-bonded Turntrans52.838.6-171.6-61-84.4000112.4Y31 D32 T52 K53Y31-D36 PolarHBondContact OH-OD1 2.83Å; D32-D36 WeakPolarHBondContact O-CA 3.2Å; D32-D36 PolarHBondContact O-N 2.86Å; D36-T52 PolarHBondContact O-N 2.96Å; D36-T52 PolarHBondContact O-OG1 3.35Å; D36-T52 VanDerWaalsContact O-OG1 3.12Å; D36-K53 HydrophobicContact CB-CD 4.08Å; D36-K53 HydrophobicContact CB-CG 4.09Å; D36-K53 VanDerWaalsContact OD1-CE 3.32Å; D36-K53 WeakPolarHBondContact OD1-CE 3.41Å; D36-K53 IonicContact OD1-NZ 3.12Å; D36-K53 WeakPolarHBondContact OD2-CD 3.17Å; D36-K53 WeakPolarHBondContact OD2-CE 3.39Å; D36-K53 IonicContact OD2-NZ 2.77Å; D36-K53 PolarHBondContact OD2-NZ 3.38Å
37R95.7Very high96.4Very high66 Ų6624.9 Ų24.925%0.24914%0.135CC..EExtended strand (participates in β ladder)trans-105.5124.5-177.8-70179.7-177.9-165.1-0.5111.6Y31 D32 T35 F39 V49 W50Y31-R37 CarbonylContact C-O 3.58Å; Y31-R37 WeakPolarHBondContact CA-O 3.33Å; Y31-R37 VanDerWaalsContact CD2-O 3.31Å; Y31-R37 WeakPolarHBondContact CD2-O 3.33Å; D32-R37 HydrophobicContact CB-CB 4.47Å; D32-R37 PolarHBondContact N-O 3.08Å; D32-R37 PolarHBondContact O-N 3.02Å; D32-R37 VanDerWaalsContact O-N 3.11Å; T35-R37 PolarHBondContact O-N 2.8Å; T35-R37 WeakPolarHBondContact OG1-CB 3.34Å; T35-R37 WeakPolarHBondContact OG1-CD 3.44Å; T35-R37 VanDerWaalsContact OG1-CG 3.3Å; T35-R37 WeakPolarHBondContact OG1-CG 3.33Å; R37-F39 HydrophobicContact CB-CE2 4.08Å; R37-V49 HydrophobicContact CB-CG1 4.07Å; R37-V49 HydrophobicContact CG-CG1 4.2Å; R37-W50 CarbonylContact C-O 3.59Å; R37-W50 WeakPolarHBondContact CA-O 3.42Å
38L97.4Very high96.3Very high0 Ų023.8 Ų23.80%013%0.129CC..EExtended strand (participates in β ladder)trans-97.1135.2168.7-175.374.1000109.4L29 Q30 Y31 T40 V49 W50 T52 L293 W304 V312 I433L29-L38 HydrophobicContact CD2-CD2 4.5Å; Q30-L38 CarbonylContact O-C 3.51Å; Q30-L38 WeakPolarHBondContact O-CA 3.32Å; Y31-L38 HydrophobicContact CD2-CB 4.18Å; Y31-L38 HydrophobicContact CD2-CD1 4.3Å; L38-T40 HydrophobicContact CD2-CG2 4.09Å; L38-T40 HydrophobicContact CG-CG2 4.32Å; L38-V49 CarbonylContact O-C 3.45Å; L38-V49 WeakPolarHBondContact O-CA 3.38Å; L38-W50 HydrophobicContact CB-CB 4.3Å; L38-W50 PolarHBondContact N-O 3.36Å; L38-W50 VanDerWaalsContact O-CD1 3.22Å; L38-W50 PolarHBondContact O-N 2.9Å; L38-T52 HydrophobicContact CB-CG2 3.73Å; L38-L293 HydrophobicContact CD1-CD2 3.92Å; L38-W304 HydrophobicContact CD1-CD2 4.26Å; L38-W304 HydrophobicContact CD1-CG 4.07Å; L38-W304 HydrophobicContact CD2-CD2 3.92Å; L38-W304 HydrophobicContact CD2-CE3 3.85Å; L38-W304 HydrophobicContact CD2-CG 4.48Å; L38-W304 HydrophobicContact CD2-CH2 4.25Å; L38-W304 HydrophobicContact CD2-CZ2 4.33Å; L38-W304 HydrophobicContact CD2-CZ3 4.02Å; L38-V312 HydrophobicContact CD2-CG1 4.09Å; L38-I433 HydrophobicContact CD2-CD1 3.64Å
39F98.3Very high96.3Very high4 Ų424 Ų242%0.01813%0.13CC..EExtended strand (participates in β ladder)trans-107.8130.7172.6-63.3-103.4000108.3L29 Q30 D32 R37 R48 V49 I73 L75 L82 A96L29-F39 WeakPolarHBondContact CA-O 3.35Å; Q30-F39 HydrophobicContact CB-CB 4.21Å; Q30-F39 PolarHBondContact N-O 2.76Å; Q30-F39 PolarHBondContact O-N 3.26Å; D32-F39 HydrophobicContact CB-CE2 4.47Å; R37-F39 HydrophobicContact CB-CE2 4.08Å; F39-R48 CarbonylContact C-O 3.52Å; F39-R48 VanDerWaalsContact CA-O 3.28Å; F39-R48 WeakPolarHBondContact CA-O 3.22Å; F39-V49 HydrophobicContact CD1-CB 4.45Å; F39-V49 HydrophobicContact CD1-CG1 4.32Å; F39-V49 HydrophobicContact CD1-CG2 3.62Å; F39-V49 HydrophobicContact CE1-CB 4.35Å; F39-V49 HydrophobicContact CE1-CG1 3.95Å; F39-V49 HydrophobicContact CE1-CG2 3.5Å; F39-V49 VanDerWaalsContact CE1-CG2 3.5Å; F39-V49 HydrophobicContact CE2-CG1 4.43Å; F39-V49 HydrophobicContact CZ-CG1 4Å; F39-V49 HydrophobicContact CZ-CG2 4.37Å; F39-I73 HydrophobicContact CB-CD1 3.84Å; F39-L75 HydrophobicContact CD2-CD1 4.43Å; F39-L75 HydrophobicContact CE2-CD1 3.97Å; F39-L75 HydrophobicContact CE2-CD2 4.23Å; F39-L75 HydrophobicContact CZ-CD1 4.04Å; F39-L82 HydrophobicContact CD1-CD1 4.13Å; F39-L82 HydrophobicContact CD1-CD2 4.34Å; F39-L82 HydrophobicContact CG-CD1 4.31Å; F39-A96 HydrophobicContact CE1-CB 4.08Å; F39-A96 HydrophobicContact CZ-CB 4.06Å
40T98.3Very high96.2Very high0 Ų024.2 Ų24.20%013%0.131CC..EExtended strand (participates in β ladder)trans-121.6128.1178.659.90000110.4V26 L29 L38 I47 R48 W50 V312V26-T40 HydrophobicContact CG1-CG2 4.35Å; L29-T40 HydrophobicContact CD2-CG2 3.63Å; L38-T40 HydrophobicContact CD2-CG2 4.09Å; L38-T40 HydrophobicContact CG-CG2 4.32Å; T40-I47 VanDerWaalsContact O-CA 3.27Å; T40-I47 WeakPolarHBondContact O-CA 3.46Å; T40-R48 PolarHBondContact N-O 2.84Å; T40-R48 PolarHBondContact O-N 3.02Å; T40-W50 PolarHBondContact OG1-NE1 3.47Å; T40-V312 HydrophobicContact CG2-CG2 4.1Å
41A98.1Very high96Very high0 Ų024.6 Ų24.60%014%0.135CC..EExtended strand (participates in β ladder)trans-94103.517500000110.9V26 N27 S28 V70 I73V26-A41 CarbonylContact C-O 3.45Å; V26-A41 WeakPolarHBondContact CA-O 3.31Å; N27-A41 PolarHBondContact N-O 3.32Å; S28-A41 PolarHBondContact O-N 2.9Å; A41-V70 HydrophobicContact CB-CB 3.92Å; A41-V70 HydrophobicContact CB-CG1 3.67Å; A41-I73 HydrophobicContact CB-CD1 4.15Å; A41-I73 HydrophobicContact CB-CG1 3.98Å; A41-I73 HydrophobicContact CB-CG2 3.85Å
42G96.7Very high95.8Very high0 Ų023.8 Ų23.80%013%0.132CC..EExtended strand (participates in β ladder)trans-83.1147-176.700000114.3D44 S45 I46 V70G42-D44 WeakPolarHBondContact CA-OD1 3.33Å; G42-D44 PolarHBondContact O-N 2.73Å; G42-S45 PolarHBondContact O-N 3.24Å; G42-I46 PolarHBondContact N-O 2.83Å; G42-V70 PolarHBondContact O-N 2.9Å
43R97.5Very high95.6Very high55 Ų5530.3 Ų30.321%0.20816%0.16CC..THydrogen-bonded Turntrans-68.2-3.4161.2-72.1-178.8-177.2-171.9-2.1112.7S24 G25 N27 S45 W69 L290 C502S24-R43 WeakPolarHBondContact OG-CB 3.33Å; G25-R43 VanDerWaalsContact O-CB 3.26Å; G25-R43 WeakPolarHBondContact O-CB 3.37Å; G25-R43 VanDerWaalsContact O-CG 3.28Å; G25-R43 WeakPolarHBondContact O-CG 3.34Å; G25-R43 PolarHBondContact O-N 3Å; N27-R43 VanDerWaalsContact ND2-CG 3.3Å; N27-R43 WeakPolarHBondContact ND2-CG 3.46Å; N27-R43 PolarHBondContact OD1-NE 2.87Å; N27-R43 PolarHBondContact OD1-NH2 3.47Å; R43-S45 PolarHBondContact O-N 3.11Å; R43-W69 HydrophobicContact CB-CD2 4.02Å; R43-W69 HydrophobicContact CB-CG 3.94Å; R43-W69 HydrophobicContact CG-CB 4.45Å; R43-W69 HydrophobicContact CG-CD2 3.8Å; R43-W69 HydrophobicContact CG-CE3 4.05Å; R43-W69 HydrophobicContact CG-CG 4Å; R43-W69 PolarHBondContact O-NE1 2.9Å; R43-L290 VanDerWaalsContact NH2-CD1 3.29Å; R43-C502 PolarHBondContact O-SG 3.37Å
44D95.7Very high95.4Very high0 Ų032.4 Ų32.40%016%0.159CC..THydrogen-bonded Turntrans-86.913.716961.20.2000113R23 G42 I46 R48 C502 M504R23-D44 HydrophobicContact CB-CB 4.01Å; R23-D44 PolarHBondContact N-OD2 3.27Å; G42-D44 WeakPolarHBondContact CA-OD1 3.33Å; G42-D44 PolarHBondContact O-N 2.73Å; D44-I46 PolarHBondContact O-N 2.99Å; D44-I46 PolarHBondContact OD1-N 2.9Å; D44-R48 IonicContact OD1-NH1 3.42Å; D44-R48 PolarHBondContact OD1-NH1 2.69Å; D44-R48 IonicContact OD2-CZ 3.51Å; D44-R48 VanDerWaalsContact OD2-CZ 3.23Å; D44-R48 IonicContact OD2-NH1 3.65Å; D44-R48 PolarHBondContact OD2-NH1 3.07Å; D44-R48 IonicContact OD2-NH2 2.73Å; D44-R48 PolarHBondContact OD2-NH2 3.25Å; D44-C502 HydrophobicContact CB-CB 4.36Å; D44-C502 WeakPolarHBondContact CB-O 3.22Å; D44-M504 HydrophobicContact CB-CE 4.11Å
45S95.4Very high94.8Very high6 Ų631.5 Ų31.54%0.04215%0.154CC..SBendtrans69.54-177.176.80000115.7G42 R43 D68G42-S45 PolarHBondContact O-N 3.24Å; R43-S45 PolarHBondContact O-N 3.11Å; S45-D68 WeakPolarHBondContact CA-O 3.5Å; S45-D68 WeakPolarHBondContact CB-O 3.06Å
46I96.5Very high94.3Very high2 Ų233.6 Ų33.61%0.0117%0.171CC..  trans-108.3134.6-174.2-59.5174.2000109.6E19 G42 D44 R48 T62 E64E19-I46 HydrophobicContact CB-CD1 4.07Å; G42-I46 PolarHBondContact N-O 2.83Å; D44-I46 PolarHBondContact O-N 2.99Å; D44-I46 PolarHBondContact OD1-N 2.9Å; I46-R48 HydrophobicContact CG2-CG 3.91Å; I46-T62 HydrophobicContact CG2-CG2 4.34Å; I46-E64 HydrophobicContact CD1-CG 4.35Å; I46-E64 HydrophobicContact CG1-CG 4.07Å; I46-E64 HydrophobicContact CG2-CG 3.98Å
47I98Very high93.8Very high0 Ų035.4 Ų35.40%018%0.181CC..EExtended strand (participates in β ladder)trans-95.4132.2166.1-59.9163.2000107.6T40 T62 M63 V70 I73 L82 W94T40-I47 VanDerWaalsContact O-CA 3.27Å; T40-I47 WeakPolarHBondContact O-CA 3.46Å; I47-T62 CarbonylContact O-C 3.6Å; I47-M63 HydrophobicContact CB-CB 4.08Å; I47-M63 HydrophobicContact CG2-SD 4.1Å; I47-M63 PolarHBondContact N-O 3.29Å; I47-M63 PolarHBondContact O-N 3.07Å; I47-V70 HydrophobicContact CD1-CG1 3.98Å; I47-V70 HydrophobicContact CG1-CB 4.36Å; I47-V70 HydrophobicContact CG1-CG1 3.93Å; I47-V70 HydrophobicContact CG1-CG2 4.04Å; I47-I73 HydrophobicContact CD1-CG2 3.94Å; I47-I73 HydrophobicContact CG1-CG2 4.35Å; I47-L82 HydrophobicContact CD1-CD2 3.98Å; I47-L82 HydrophobicContact CG2-CD2 3.9Å; I47-W94 HydrophobicContact CD1-CZ2 4.24Å
48R97.1Very high93.6Very high0 Ų033.3 Ų33.30%018%0.176CC..EExtended strand (participates in β ladder)trans-118146.9178.6-60.3-173.3177.170.62.6111E19 K21 N22 F39 T40 D44 I46 W50 L59 T62E19-R48 PolarHBondContact O-NE 3.35Å; E19-R48 PolarHBondContact O-NH2 3.31Å; E19-R48 VanDerWaalsContact O-NH2 3.1Å; K21-R48 PolarHBondContact O-NE 2.89Å; K21-R48 PolarHBondContact O-NH2 3.17Å; N22-R48 PolarHBondContact OD1-NH1 3.19Å; F39-R48 CarbonylContact C-O 3.52Å; F39-R48 VanDerWaalsContact CA-O 3.28Å; F39-R48 WeakPolarHBondContact CA-O 3.22Å; T40-R48 PolarHBondContact N-O 2.84Å; T40-R48 PolarHBondContact O-N 3.02Å; D44-R48 IonicContact OD1-NH1 3.42Å; D44-R48 PolarHBondContact OD1-NH1 2.69Å; D44-R48 IonicContact OD2-CZ 3.51Å; D44-R48 VanDerWaalsContact OD2-CZ 3.23Å; D44-R48 IonicContact OD2-NH1 3.65Å; D44-R48 PolarHBondContact OD2-NH1 3.07Å; D44-R48 IonicContact OD2-NH2 2.73Å; D44-R48 PolarHBondContact OD2-NH2 3.25Å; I46-R48 HydrophobicContact CG2-CG 3.91Å; R48-W50 HydrophobicContact CB-CD2 4.49Å; R48-W50 HydrophobicContact CB-CH2 4.43Å; R48-W50 HydrophobicContact CB-CZ2 3.61Å; R48-W50 HydrophobicContact CG-CZ2 4.11Å; R48-L59 HydrophobicContact CB-CD1 4.17Å; R48-L59 HydrophobicContact CG-CD1 4.46Å; R48-T62 HydrophobicContact CG-CG2 4.12Å
49V97Very high93.4Very high5 Ų534.7 Ų34.73%0.0318%0.183CC..EExtended strand (participates in β ladder)trans-113127.5175.8-168.90000108.6R37 L38 F39 V60 H61 M63R37-V49 HydrophobicContact CB-CG1 4.07Å; R37-V49 HydrophobicContact CG-CG1 4.2Å; L38-V49 CarbonylContact O-C 3.45Å; L38-V49 WeakPolarHBondContact O-CA 3.38Å; F39-V49 HydrophobicContact CD1-CB 4.45Å; F39-V49 HydrophobicContact CD1-CG1 4.32Å; F39-V49 HydrophobicContact CD1-CG2 3.62Å; F39-V49 HydrophobicContact CE1-CB 4.35Å; F39-V49 HydrophobicContact CE1-CG1 3.95Å; F39-V49 HydrophobicContact CE1-CG2 3.5Å; F39-V49 VanDerWaalsContact CE1-CG2 3.5Å; F39-V49 HydrophobicContact CE2-CG1 4.43Å; F39-V49 HydrophobicContact CZ-CG1 4Å; F39-V49 HydrophobicContact CZ-CG2 4.37Å; V49-V60 HydrophobicContact CB-CB 4.27Å; V49-V60 HydrophobicContact CG1-CB 4.27Å; V49-V60 WeakPolarHBondContact O-CB 3.45Å; V49-V60 PolarHBondContact O-N 3.43Å; V49-H61 PolarHBondContact N-O 2.81Å; V49-M63 HydrophobicContact CG2-SD 4Å
50W96.4Very high93.2Very high5 Ų537.4 Ų37.42%0.01920%0.2CC..EExtended strand (participates in β ladder)trans-122.5138.3-174.2-46.193000110.5P20 R37 L38 T40 R48 P58 L59 I433P20-W50 WeakPolarHBondContact O-CH2 3.28Å; P20-W50 WeakPolarHBondContact O-CZ3 3.36Å; R37-W50 CarbonylContact C-O 3.59Å; R37-W50 WeakPolarHBondContact CA-O 3.42Å; L38-W50 HydrophobicContact CB-CB 4.3Å; L38-W50 PolarHBondContact N-O 3.36Å; L38-W50 VanDerWaalsContact O-CD1 3.22Å; L38-W50 PolarHBondContact O-N 2.9Å; T40-W50 PolarHBondContact OG1-NE1 3.47Å; R48-W50 HydrophobicContact CB-CD2 4.49Å; R48-W50 HydrophobicContact CB-CH2 4.43Å; R48-W50 HydrophobicContact CB-CZ2 3.61Å; R48-W50 HydrophobicContact CG-CZ2 4.11Å; W50-P58 CarbonylContact C-O 3.57Å; W50-P58 VanDerWaalsContact CA-O 3.24Å; W50-P58 WeakPolarHBondContact CA-O 3.44Å; W50-P58 HydrophobicContact CB-CB 4.46Å; W50-P58 HydrophobicContact CE3-CB 4.2Å; W50-P58 HydrophobicContact CE3-CG 3.96Å; W50-P58 HydrophobicContact CZ3-CG 4.38Å; W50-L59 HydrophobicContact CE3-CB 4.19Å; W50-L59 HydrophobicContact CE3-CD1 4.09Å; W50-L59 HydrophobicContact CH2-CD1 4.31Å; W50-L59 HydrophobicContact CZ3-CB 4.1Å; W50-L59 HydrophobicContact CZ3-CD1 3.96Å; W50-I433 HydrophobicContact CB-CD1 3.93Å; W50-I433 HydrophobicContact CD2-CD1 4.03Å; W50-I433 HydrophobicContact CD2-CG2 3.97Å; W50-I433 HydrophobicContact CE3-CG2 3.79Å; W50-I433 HydrophobicContact CG-CD1 3.72Å; W50-I433 HydrophobicContact CH2-CG2 3.8Å; W50-I433 HydrophobicContact CZ2-CG2 3.98Å; W50-I433 HydrophobicContact CZ3-CG2 3.71Å
51N94.9Very high92.9Very high53 Ų5342.3 Ų42.328%0.28322%0.223SC..EExtended strand (participates in β ladder)trans-87.1113.4167.8-176.5-32.2000109.2K53 R54 P58 V60N51-K53 PolarHBondContact O-N 3.18Å; N51-K53 WeakPolarHBondContact OD1-CB 3.35Å; N51-K53 PolarHBondContact OD1-N 3.42Å; N51-R54 HydrophobicContact CB-CB 4.42Å; N51-R54 PolarHBondContact O-N 2.97Å; N51-P58 PolarHBondContact N-O 3.19Å; N51-V60 HydrophobicContact CB-CG2 3.85Å
52T92.8Very high92.7Very high8 Ų843.1 Ų43.15%0.04923%0.228CC..THydrogen-bonded Turntrans-78.2-2-174.862.90000114.1Y31 D36 L38 W304Y31-T52 HydrophobicContact CD2-CG2 4.19Å; Y31-T52 HydrophobicContact CE2-CG2 3.68Å; Y31-T52 WeakPolarHBondContact CE2-OG1 3.46Å; Y31-T52 PolarHBondContact OH-OG1 2.72Å; D36-T52 PolarHBondContact O-N 2.96Å; D36-T52 PolarHBondContact O-OG1 3.35Å; D36-T52 VanDerWaalsContact O-OG1 3.12Å; L38-T52 HydrophobicContact CB-CG2 3.73Å; T52-W304 HydrophobicContact CG2-CH2 4.14Å; T52-W304 HydrophobicContact CG2-CZ2 3.53Å
53K90.1Very high92.6Very high155 Ų15543.2 Ų43.267%0.67423%0.228SC*.THydrogen-bonded Turntrans-95.3-17.6173.8-70178.3164.6164.10113D36 N51D36-K53 HydrophobicContact CB-CD 4.08Å; D36-K53 HydrophobicContact CB-CG 4.09Å; D36-K53 VanDerWaalsContact OD1-CE 3.32Å; D36-K53 WeakPolarHBondContact OD1-CE 3.41Å; D36-K53 IonicContact OD1-NZ 3.12Å; D36-K53 WeakPolarHBondContact OD2-CD 3.17Å; D36-K53 WeakPolarHBondContact OD2-CE 3.39Å; D36-K53 IonicContact OD2-NZ 2.77Å; D36-K53 PolarHBondContact OD2-NZ 3.38Å; N51-K53 PolarHBondContact O-N 3.18Å; N51-K53 WeakPolarHBondContact OD1-CB 3.35Å; N51-K53 PolarHBondContact OD1-N 3.42Å
54R88Confident92.4Very high110 Ų11042.7 Ų42.742%0.41523%0.228SC..  trans-97.2119.6-179.2-174.8168177.8-142.85110.2N51 D57 P58N51-R54 HydrophobicContact CB-CB 4.42Å; N51-R54 PolarHBondContact O-N 2.97Å; R54-D57 WeakPolarHBondContact CD-O 3.47Å; R54-D57 WeakPolarHBondContact CG-O 3.39Å; R54-D57 VanDerWaalsContact CZ-CB 3.48Å; R54-D57 IonicContact CZ-OD2 3.76Å; R54-D57 PolarHBondContact NE-O 3.39Å; R54-D57 VanDerWaalsContact NH1-CG 3.33Å; R54-D57 PolarHBondContact NH1-O 3.12Å; R54-D57 IonicContact NH1-OD2 3.7Å; R54-D57 PolarHBondContact NH1-OD2 2.89Å; R54-D57 IonicContact NH2-OD2 3.48Å; R54-D57 PolarHBondContact NH2-OD2 3.27Å; R54-P58 WeakPolarHBondContact O-CB 3.37Å
55S79.9Confident92.3Very high98 Ų9845.6 Ų45.669%0.68524%0.242SC*.SBendtrans-86.5-39179.855.30000113.7D57S55-D57 PolarHBondContact O-N 3.27Å
56S81.8Confident92.4Very high106 Ų10645.4 Ų45.474%0.74124%0.24SC*.SBendtrans-82.5-11.6-169.455.90000115.6
57D83.8Confident92.3Very high71 Ų7145.6 Ų45.638%0.3824%0.242SC..  trans-173.780.2175.7165.633.2000108.2R54 S55 L59R54-D57 WeakPolarHBondContact CD-O 3.47Å; R54-D57 WeakPolarHBondContact CG-O 3.39Å; R54-D57 VanDerWaalsContact CZ-CB 3.48Å; R54-D57 IonicContact CZ-OD2 3.76Å; R54-D57 PolarHBondContact NE-O 3.39Å; R54-D57 VanDerWaalsContact NH1-CG 3.33Å; R54-D57 PolarHBondContact NH1-O 3.12Å; R54-D57 IonicContact NH1-OD2 3.7Å; R54-D57 PolarHBondContact NH1-OD2 2.89Å; R54-D57 IonicContact NH2-OD2 3.48Å; R54-D57 PolarHBondContact NH2-OD2 3.27Å; S55-D57 PolarHBondContact O-N 3.27Å; D57-L59 PolarHBondContact O-N 3.27Å
58P91.1Very high92.2Very high22 Ų2246.3 Ų46.314%0.14325%0.246CC..  trans-71.1-11.9-173.225.2-32.3000113.5W50 N51 R54 V60W50-P58 CarbonylContact C-O 3.57Å; W50-P58 VanDerWaalsContact CA-O 3.24Å; W50-P58 WeakPolarHBondContact CA-O 3.44Å; W50-P58 HydrophobicContact CB-CB 4.46Å; W50-P58 HydrophobicContact CE3-CB 4.2Å; W50-P58 HydrophobicContact CE3-CG 3.96Å; W50-P58 HydrophobicContact CZ3-CG 4.38Å; N51-P58 PolarHBondContact N-O 3.19Å; R54-P58 WeakPolarHBondContact O-CB 3.37Å; P58-V60 PolarHBondContact O-N 3.48Å
59L94Very high92.2Very high29 Ų2949.2 Ų49.215%0.15226%0.257CS..EExtended strand (participates in β ladder)trans-68.2132.3-172.8-175.571.5000111.5P20 R48 W50 D57 T62P20-L59 VanDerWaalsContact CA-CD2 3.47Å; P20-L59 HydrophobicContact CB-CD2 3.52Å; R48-L59 HydrophobicContact CB-CD1 4.17Å; R48-L59 HydrophobicContact CG-CD1 4.46Å; W50-L59 HydrophobicContact CE3-CB 4.19Å; W50-L59 HydrophobicContact CE3-CD1 4.09Å; W50-L59 HydrophobicContact CH2-CD1 4.31Å; W50-L59 HydrophobicContact CZ3-CB 4.1Å; W50-L59 HydrophobicContact CZ3-CD1 3.96Å; D57-L59 PolarHBondContact O-N 3.27Å; L59-T62 HydrophobicContact CD1-CG2 4.29Å; L59-T62 HydrophobicContact CD2-CG2 4.46Å
60V93.6Very high92.3Very high61 Ų6149 Ų4937%0.3726%0.255SS..EExtended strand (participates in β ladder)trans-100.1-57.9173.2-179.40000110.1V49 N51 P58V49-V60 HydrophobicContact CB-CB 4.27Å; V49-V60 HydrophobicContact CG1-CB 4.27Å; V49-V60 WeakPolarHBondContact O-CB 3.45Å; V49-V60 PolarHBondContact O-N 3.43Å; N51-V60 HydrophobicContact CB-CG2 3.85Å; P58-V60 PolarHBondContact O-N 3.48Å
61H92Very high92.4Very high103 Ų10349.4 Ų49.448%0.47726%0.259SS..EExtended strand (participates in β ladder)trans-161.6168175.9-164.653.2000111.5V49V49-H61 PolarHBondContact N-O 2.81Å
62T94.7Very high92.6Very high17 Ų1747.2 Ų47.210%0.10425%0.247CC..EExtended strand (participates in β ladder)trans-113.7148.8176640000110.6I46 I47 R48 L59 E64I46-T62 HydrophobicContact CG2-CG2 4.34Å; I47-T62 CarbonylContact O-C 3.6Å; R48-T62 HydrophobicContact CG-CG2 4.12Å; L59-T62 HydrophobicContact CD1-CG2 4.29Å; L59-T62 HydrophobicContact CD2-CG2 4.46Å; T62-E64 PolarHBondContact OG1-OE1 2.89Å
63M95.3Very high92.8Very high1 Ų146.8 Ų46.81%0.00524%0.244CC..EExtended strand (participates in β ladder)trans-124.1101.6-177.9-58.1170.256.800107.9I47 V49 L82 W94 G99I47-M63 HydrophobicContact CB-CB 4.08Å; I47-M63 HydrophobicContact CG2-SD 4.1Å; I47-M63 PolarHBondContact N-O 3.29Å; I47-M63 PolarHBondContact O-N 3.07Å; V49-M63 HydrophobicContact CG2-SD 4Å; M63-L82 HydrophobicContact CE-CB 4.5Å; M63-L82 HydrophobicContact CE-CD2 3.8Å; M63-L82 HydrophobicContact SD-CD2 4.24Å; M63-W94 HydrophobicContact CB-CE3 3.95Å; M63-W94 HydrophobicContact CB-CH2 4.22Å; M63-W94 HydrophobicContact CB-CZ3 3.74Å; M63-W94 HydrophobicContact CE-CB 3.19Å; M63-W94 HydrophobicContact CE-CD2 3.38Å; M63-W94 HydrophobicContact CE-CE3 3.45Å; M63-W94 VanDerWaalsContact CE-CE3 3.45Å; M63-W94 HydrophobicContact CE-CG 3.28Å; M63-W94 HydrophobicContact CE-CZ3 4.33Å; M63-G99 WeakPolarHBondContact CG-O 3.27Å
64E93.2Very high93.2Very high44 Ų4439.8 Ų39.821%0.20622%0.215CC..  trans-118.596.1-163.4-58.4-174171.800112R15 I46 T62 R605R15-E64 IonicContact CZ-OE1 3.96Å; R15-E64 IonicContact CZ-OE2 3.97Å; R15-E64 VanDerWaalsContact CZ-OE2 3.25Å; R15-E64 IonicContact NH1-OE1 3.4Å; R15-E64 PolarHBondContact NH1-OE1 2.88Å; R15-E64 IonicContact NH1-OE2 3.93Å; R15-E64 PolarHBondContact NH1-OE2 3.28Å; R15-E64 IonicContact NH2-OE1 2.79Å; R15-E64 IonicContact NH2-OE2 2.7Å; R15-E64 PolarHBondContact NH2-OE2 3.4Å; I46-E64 HydrophobicContact CD1-CG 4.35Å; I46-E64 HydrophobicContact CG1-CG 4.07Å; I46-E64 HydrophobicContact CG2-CG 3.98Å; T62-E64 PolarHBondContact OG1-OE1 2.89Å; E64-R605 VanDerWaalsContact C-NH1 3.35Å; E64-R605 PolarHBondContact O-NH1 2.78Å
65H93.5Very high93.7Very high62 Ų6235.7 Ų35.729%0.28720%0.201SC..  trans-147.3-20.2177-155.7-54.3000113.4K92 W94 C101 R605H65-K92 HydrophobicContact CB-CD 3.98Å; H65-K92 PolarHBondContact CE1-NZ 3.39Å; H65-K92 WeakPolarHBondContact ND1-CE 3.31Å; H65-K92 PolarHBondContact ND1-NZ 2.95Å; H65-K92 WeakPolarHBondContact O-CE 3.08Å; H65-W94 HydrophobicContact CB-CH2 3.26Å; H65-W94 HydrophobicContact CB-CZ2 3.99Å; H65-W94 HydrophobicContact CB-CZ3 3.9Å; H65-C101 HydrophobicContact CB-CB 4.13Å; H65-R605 WeakPolarHBondContact O-CD 3.41Å
66H96.3Very high94.4Very high1 Ų131.1 Ų31.11%0.00517%0.169CC..  trans-70.2146.3176.5-78-65.4000111.4V70 S84 S86 D88 K92 W94 R605H66-V70 HydrophobicContact CB-CG2 3.92Å; H66-S84 PolarHBondContact NE2-OG 2.79Å; H66-S86 WeakPolarHBondContact CE1-CB 3.4Å; H66-S86 WeakPolarHBondContact ND1-CB 3.39Å; H66-D88 VanDerWaalsContact CA-OD2 3.24Å; H66-D88 WeakPolarHBondContact CA-OD2 3.39Å; H66-D88 WeakPolarHBondContact CB-OD2 3.32Å; H66-D88 IonicContact CE1-OD1 3.47Å; H66-D88 IonicContact CE1-OD2 3.51Å; H66-D88 IonicContact CG-OD2 3.87Å; H66-D88 IonicContact ND1-OD1 2.9Å; H66-D88 PolarHBondContact ND1-OD1 3Å; H66-D88 IonicContact ND1-OD2 3.44Å; H66-D88 PolarHBondContact ND1-OD2 2.79Å; H66-K92 VanDerWaalsContact CE1-CD 3.45Å; H66-K92 WeakPolarHBondContact CE1-CD 3.49Å; H66-K92 WeakPolarHBondContact ND1-CE 3.21Å; H66-W94 AromaticContact CD2-CZ2 3.98Å; H66-R605 WeakPolarHBondContact O-CD 3.31Å; H66-R605 PolarHBondContact O-NE 2.86Å
67A95.6Very high95Very high7 Ų727.7 Ų27.76%0.05814%0.144CC..SBendtrans-96-8.7179.500000112.6D88 I594 P602A67-D88 HydrophobicContact CB-CB 3.83Å; A67-D88 PolarHBondContact N-OD2 3.48Å; A67-I594 HydrophobicContact CB-CD1 3.74Å; A67-I594 HydrophobicContact CB-CG1 4.24Å; A67-I594 HydrophobicContact CB-CG2 4.11Å; A67-I594 WeakPolarHBondContact O-CD1 3.34Å; A67-P602 HydrophobicContact CB-CB 3.7Å; A67-P602 HydrophobicContact CB-CG 3.7Å
68D95.5Very high95.4Very high15 Ų1527.9 Ų27.98%0.0816%0.163CC..SBendtrans-149.1-174.9178.5-147.6-48.5000109.2S45 V70 S86 N87 D88 K501S45-D68 WeakPolarHBondContact CA-O 3.5Å; S45-D68 WeakPolarHBondContact CB-O 3.06Å; D68-V70 PolarHBondContact O-N 2.74Å; D68-S86 PolarHBondContact O-OG 3.38Å; D68-N87 HydrophobicContact CB-CB 3.82Å; D68-D88 HydrophobicContact CB-CB 4.1Å; D68-K501 IonicContact OD1-NZ 2.73Å; D68-K501 IonicContact OD2-NZ 2.7Å; D68-K501 PolarHBondContact OD2-NZ 2.96Å
69W97.2Very high95.5Very high61 Ų6127.4 Ų27.423%0.23116%0.162CC..  trans-49.2132-178.1-64.31.5000111.8R43 T71 S86 N87 K501R43-W69 HydrophobicContact CB-CD2 4.02Å; R43-W69 HydrophobicContact CB-CG 3.94Å; R43-W69 HydrophobicContact CG-CB 4.45Å; R43-W69 HydrophobicContact CG-CD2 3.8Å; R43-W69 HydrophobicContact CG-CE3 4.05Å; R43-W69 HydrophobicContact CG-CG 4Å; R43-W69 PolarHBondContact O-NE1 2.9Å; W69-T71 PolarHBondContact O-N 3.3Å; W69-S86 VanDerWaalsContact O-CA 3.22Å; W69-S86 WeakPolarHBondContact O-CA 3.44Å; W69-S86 VanDerWaalsContact O-CB 3.31Å; W69-S86 WeakPolarHBondContact O-CB 3.26Å; W69-S86 PolarHBondContact O-OG 2.89Å; W69-N87 HydrophobicContact CB-CB 4.43Å; W69-N87 PolarHBondContact O-N 2.76Å; W69-K501 PolarHBondContact NE1-O 2.97Å
70V98.6Very high95.5Very high0 Ų032.7 Ų32.70%018%0.184CC..EExtended strand (participates in β ladder)trans-82117.7169.1-169.90000107.1N27 A41 G42 I47 H66 D68 I73 A85N27-V70 WeakPolarHBondContact CB-O 3.32Å; N27-V70 PolarHBondContact ND2-O 2.92Å; A41-V70 HydrophobicContact CB-CB 3.92Å; A41-V70 HydrophobicContact CB-CG1 3.67Å; G42-V70 PolarHBondContact O-N 2.9Å; I47-V70 HydrophobicContact CD1-CG1 3.98Å; I47-V70 HydrophobicContact CG1-CB 4.36Å; I47-V70 HydrophobicContact CG1-CG1 3.93Å; I47-V70 HydrophobicContact CG1-CG2 4.04Å; H66-V70 HydrophobicContact CB-CG2 3.92Å; D68-V70 PolarHBondContact O-N 2.74Å; V70-I73 HydrophobicContact CG1-CG2 4.02Å; V70-A85 CarbonylContact C-O 3.55Å; V70-A85 WeakPolarHBondContact CA-O 3.38Å; V70-A85 WeakPolarHBondContact CG1-O 3.48Å
71T98.5Very high95.6Very high14 Ų1430.7 Ų30.79%0.08617%0.171CC..EExtended strand (participates in β ladder)trans-92.1-38.2-168.751.10000112.2N27 W69 A85 S86 N87 V112N27-T71 WeakPolarHBondContact CB-O 3.44Å; W69-T71 PolarHBondContact O-N 3.3Å; T71-A85 PolarHBondContact N-O 2.82Å; T71-A85 WeakPolarHBondContact OG1-CB 3.45Å; T71-A85 PolarHBondContact OG1-O 3.32Å; T71-A85 VanDerWaalsContact OG1-O 3.1Å; T71-S86 PolarHBondContact OG1-N 2.98Å; T71-N87 WeakPolarHBondContact CG2-OD1 3.07Å; T71-V112 WeakPolarHBondContact CB-O 3.45Å; T71-V112 WeakPolarHBondContact CG2-O 3.35Å; T71-V112 PolarHBondContact OG1-O 2.89Å
72D98.6Very high95.9Very high6 Ų625.8 Ų25.83%0.03215%0.148CC..EExtended strand (participates in β ladder)trans-151.2155.2177.8-151.67.6000111.9S28 S84 A85 L115 K291S28-D72 VanDerWaalsContact CB-OD1 3.27Å; S28-D72 WeakPolarHBondContact CB-OD1 3.45Å; S28-D72 PolarHBondContact OG-OD1 2.81Å; D72-S84 CarbonylContact O-C 3.49Å; D72-S84 WeakPolarHBondContact O-CA 3.31Å; D72-A85 HydrophobicContact CB-CB 4.46Å; D72-A85 PolarHBondContact O-N 2.92Å; D72-L115 HydrophobicContact CB-CB 4.44Å; D72-L115 HydrophobicContact CB-CG 4.28Å; D72-L115 PolarHBondContact OD2-N 2.9Å; D72-K291 IonicContact OD1-NZ 3.17Å; D72-K291 PolarHBondContact OD1-NZ 3.18Å; D72-K291 IonicContact OD2-NZ 2.88Å
73I98.6Very high96Very high0 Ų025 Ų250%014%0.143CC..EExtended strand (participates in β ladder)trans-139.5145.8177.749.7163.6000111.4S28 Q30 F39 A41 I47 V70 L82 I83S28-I73 PolarHBondContact OG-N 2.92Å; Q30-I73 HydrophobicContact CB-CD1 4.16Å; Q30-I73 HydrophobicContact CG-CB 4.43Å; Q30-I73 HydrophobicContact CG-CD1 3.97Å; Q30-I73 HydrophobicContact CG-CG1 3.93Å; Q30-I73 WeakPolarHBondContact CG-O 3.16Å; Q30-I73 PolarHBondContact NE2-O 2.91Å; F39-I73 HydrophobicContact CB-CD1 3.84Å; A41-I73 HydrophobicContact CB-CD1 4.15Å; A41-I73 HydrophobicContact CB-CG1 3.98Å; A41-I73 HydrophobicContact CB-CG2 3.85Å; I47-I73 HydrophobicContact CD1-CG2 3.94Å; I47-I73 HydrophobicContact CG1-CG2 4.35Å; V70-I73 HydrophobicContact CG1-CG2 4.02Å; I73-L82 HydrophobicContact CB-CD1 4.3Å; I73-L82 HydrophobicContact CG2-CD2 4.27Å; I73-I83 CarbonylContact C-O 3.49Å; I73-I83 VanDerWaalsContact CA-O 3.28Å; I73-I83 WeakPolarHBondContact CA-O 3.38Å
74V98.1Very high96.2Very high8 Ų824.9 Ų24.95%0.04814%0.143CC..EExtended strand (participates in β ladder)trans-129.5130.2175.7166.30000108.8C76 L82 I83 L115 Y117 V124V74-C76 HydrophobicContact CG1-CB 4.44Å; V74-L82 CarbonylContact O-C 3.53Å; V74-L82 WeakPolarHBondContact O-CA 3.27Å; V74-L82 WeakPolarHBondContact O-CD1 3.5Å; V74-I83 PolarHBondContact N-O 2.87Å; V74-I83 PolarHBondContact O-N 3.06Å; V74-L115 HydrophobicContact CB-CD1 4.44Å; V74-L115 HydrophobicContact CG2-CB 3.64Å; V74-L115 HydrophobicContact CG2-CD1 4.13Å; V74-Y117 HydrophobicContact CG1-CD1 4.13Å; V74-Y117 HydrophobicContact CG1-CD2 4.04Å; V74-Y117 HydrophobicContact CG1-CG 3.66Å; V74-V124 HydrophobicContact CG1-CG2 4.03Å
75L97.4Very high96.5Very high24 Ų2422.8 Ų22.813%0.12613%0.133CC..EExtended strand (participates in β ladder)trans-96.2128.5169.9-169.774.2000109Q30 D32 F39 N81 L82 A96Q30-L75 HydrophobicContact CB-CB 4.01Å; Q30-L75 HydrophobicContact CG-CB 4.21Å; D32-L75 HydrophobicContact CB-CD2 3.82Å; F39-L75 HydrophobicContact CD2-CD1 4.43Å; F39-L75 HydrophobicContact CE2-CD1 3.97Å; F39-L75 HydrophobicContact CE2-CD2 4.23Å; F39-L75 HydrophobicContact CZ-CD1 4.04Å; L75-N81 WeakPolarHBondContact CD1-O 3.13Å; L75-L82 HydrophobicContact CB-CD1 4.27Å; L75-L82 HydrophobicContact CD1-CD1 3.96Å; L75-A96 HydrophobicContact CD1-CB 3.84Å
76C95.9Very high96.7Very high2 Ų219.9 Ų19.91%0.01412%0.12CC..EExtended strand (participates in β ladder)trans-137.6175.2-172.757.80000112.7V74 G78 G79 K80 N81 Y117 I138V74-C76 HydrophobicContact CG1-CB 4.44Å; C76-G78 VanDerWaalsContact C-N 3.27Å; C76-G78 PolarHBondContact O-N 3.45Å; C76-G79 PolarHBondContact O-N 3.44Å; C76-G79 VanDerWaalsContact O-N 3.13Å; C76-K80 PolarHBondContact O-N 3.44Å; C76-N81 PolarHBondContact N-O 2.8Å; C76-N81 PolarHBondContact O-N 3.02Å; C76-N81 PolarHBondContact SG-O 2.71Å; C76-Y117 HydrophobicContact CB-CD2 4.36Å; C76-Y117 HydrophobicContact CB-CE1 4.39Å; C76-Y117 HydrophobicContact CB-CE2 3.67Å; C76-I138 HydrophobicContact CB-CD1 3.6Å
77C94Very high96.7Very high34 Ų3420.5 Ų20.523%0.2312%0.123CC..THydrogen-bonded Turntrans5340.2-179.6-55.60000113.9K80 N81 E122C77-K80 HydrophobicContact CB-CB 4.32Å; C77-K80 WeakPolarHBondContact O-CG 3.43Å; C77-N81 PolarHBondContact SG-ND2 3.41Å; C77-N81 VanDerWaalsContact SG-ND2 3.43Å; C77-E122 WeakPolarHBondContact CA-OE2 2.98Å; C77-E122 PolarHBondContact N-OE1 3.49Å; C77-E122 PolarHBondContact N-OE2 3.34Å; C77-E122 PolarHBondContact SG-OE2 2.85Å
78G90.8Very high96.7Very high75 Ų7520.3 Ų20.377%0.77312%0.121SC*.THydrogen-bonded Turntrans65.238.9-177.900000114C76 K80C76-G78 VanDerWaalsContact C-N 3.27Å; C76-G78 PolarHBondContact O-N 3.45Å; G78-K80 PolarHBondContact O-N 2.78Å
79G93.4Very high96.7Very high12 Ų1219.9 Ų19.912%0.12412%0.119CC..THydrogen-bonded Turntrans84.25.617700000115.1C76 A96C76-G79 PolarHBondContact O-N 3.44Å; C76-G79 VanDerWaalsContact O-N 3.13Å; G79-A96 WeakPolarHBondContact O-CB 3.43Å
80K94.6Very high96.6Very high140 Ų14017.7 Ų17.761%0.60911%0.112SC*.THydrogen-bonded Turntrans-81.3-34.2-178.9-66177.3-175.8174.40112.9C76 C77 G78 A96C76-K80 PolarHBondContact O-N 3.44Å; C77-K80 HydrophobicContact CB-CB 4.32Å; C77-K80 WeakPolarHBondContact O-CG 3.43Å; G78-K80 PolarHBondContact O-N 2.78Å; K80-A96 PolarHBondContact O-N 3.37Å
81N96.1Very high96.5Very high18 Ų1817.7 Ų17.710%0.09611%0.112CC..EExtended strand (participates in β ladder)trans-124.2148.2-175.5-61-60.1000110.5L75 C76 C77 W94L75-N81 WeakPolarHBondContact CD1-O 3.13Å; C76-N81 PolarHBondContact N-O 2.8Å; C76-N81 PolarHBondContact O-N 3.02Å; C76-N81 PolarHBondContact SG-O 2.71Å; C77-N81 PolarHBondContact SG-ND2 3.41Å; C77-N81 VanDerWaalsContact SG-ND2 3.43Å; N81-W94 VanDerWaalsContact CA-O 3.28Å; N81-W94 WeakPolarHBondContact CA-O 3.48Å
82L97.9Very high96.4Very high0 Ų017.3 Ų17.30%011%0.109CC..EExtended strand (participates in β ladder)trans-122138.5171.1-171.686.9000107.9F39 I47 M63 I73 V74 L75 W94 A96F39-L82 HydrophobicContact CD1-CD1 4.13Å; F39-L82 HydrophobicContact CD1-CD2 4.34Å; F39-L82 HydrophobicContact CG-CD1 4.31Å; I47-L82 HydrophobicContact CD1-CD2 3.98Å; I47-L82 HydrophobicContact CG2-CD2 3.9Å; M63-L82 HydrophobicContact CE-CB 4.5Å; M63-L82 HydrophobicContact CE-CD2 3.8Å; M63-L82 HydrophobicContact SD-CD2 4.24Å; I73-L82 HydrophobicContact CB-CD1 4.3Å; I73-L82 HydrophobicContact CG2-CD2 4.27Å; V74-L82 CarbonylContact O-C 3.53Å; V74-L82 WeakPolarHBondContact O-CA 3.27Å; V74-L82 WeakPolarHBondContact O-CD1 3.5Å; L75-L82 HydrophobicContact CB-CD1 4.27Å; L75-L82 HydrophobicContact CD1-CD1 3.96Å; L82-W94 HydrophobicContact CB-CB 4.19Å; L82-W94 PolarHBondContact N-O 2.93Å; L82-W94 PolarHBondContact O-N 2.93Å; L82-A96 HydrophobicContact CB-CB 4.18Å
83I98Very high96.3Very high0 Ų017 Ų170%011%0.108CC..EExtended strand (participates in β ladder)trans-114.7134.9170.2-61.9-178.3000108I73 V74 V91 K92 V93 L115 V124 I138 L141I73-I83 CarbonylContact C-O 3.49Å; I73-I83 VanDerWaalsContact CA-O 3.28Å; I73-I83 WeakPolarHBondContact CA-O 3.38Å; V74-I83 PolarHBondContact N-O 2.87Å; V74-I83 PolarHBondContact O-N 3.06Å; I83-V91 HydrophobicContact CG2-CG1 3.56Å; I83-K92 CarbonylContact C-O 3.56Å; I83-K92 VanDerWaalsContact CA-O 3.31Å; I83-K92 WeakPolarHBondContact CA-O 3.38Å; I83-V93 HydrophobicContact CG1-CG2 4.26Å; I83-L115 HydrophobicContact CB-CD1 4.47Å; I83-L115 HydrophobicContact CG2-CD1 3.95Å; I83-L115 HydrophobicContact CG2-CD2 4.44Å; I83-L115 WeakPolarHBondContact O-CD1 3.45Å; I83-V124 HydrophobicContact CD1-CB 4.09Å; I83-V124 HydrophobicContact CD1-CG2 3.75Å; I83-V124 HydrophobicContact CG2-CG1 4.29Å; I83-I138 HydrophobicContact CD1-CD1 4.23Å; I83-I138 HydrophobicContact CD1-CG1 3.75Å; I83-I138 HydrophobicContact CD1-CG2 4.37Å; I83-L141 HydrophobicContact CD1-CD1 4.04Å
84S98.6Very high96.2Very high0 Ų017.1 Ų17.10%011%0.108CC..EExtended strand (participates in β ladder)trans-129.2144.4-179.561.30000112H66 D72 V91 K92 W94H66-S84 PolarHBondContact NE2-OG 2.79Å; D72-S84 CarbonylContact O-C 3.49Å; D72-S84 WeakPolarHBondContact O-CA 3.31Å; S84-V91 CarbonylContact O-C 3.53Å; S84-V91 VanDerWaalsContact O-CA 3.23Å; S84-V91 WeakPolarHBondContact O-CA 3.25Å; S84-K92 PolarHBondContact N-O 2.89Å; S84-K92 PolarHBondContact O-N 3.32Å; S84-W94 PolarHBondContact OG-NE1 3Å
85A98.4Very high96Very high0 Ų018.3 Ų18.30%012%0.115CC..EExtended strand (participates in β ladder)trans-109.7151.9172.100000110V70 T71 D72 V112 L115V70-A85 CarbonylContact C-O 3.55Å; V70-A85 WeakPolarHBondContact CA-O 3.38Å; V70-A85 WeakPolarHBondContact CG1-O 3.48Å; T71-A85 PolarHBondContact N-O 2.82Å; T71-A85 WeakPolarHBondContact OG1-CB 3.45Å; T71-A85 PolarHBondContact OG1-O 3.32Å; T71-A85 VanDerWaalsContact OG1-O 3.1Å; D72-A85 HydrophobicContact CB-CB 4.46Å; D72-A85 PolarHBondContact O-N 2.92Å; A85-V112 HydrophobicContact CB-CB 3.91Å; A85-V112 HydrophobicContact CB-CG1 3.56Å; A85-L115 HydrophobicContact CB-CD1 4.12Å; A85-L115 HydrophobicContact CB-CD2 4Å; A85-L115 HydrophobicContact CB-CG 3.82Å
86S98.4Very high96Very high0 Ų017.3 Ų17.30%011%0.11CC..EExtended strand (participates in β ladder)trans-150.2158.8-178.31760000114H66 D68 W69 T71 D88 T89 T90 V112H66-S86 WeakPolarHBondContact CE1-CB 3.4Å; H66-S86 WeakPolarHBondContact ND1-CB 3.39Å; D68-S86 PolarHBondContact O-OG 3.38Å; W69-S86 VanDerWaalsContact O-CA 3.22Å; W69-S86 WeakPolarHBondContact O-CA 3.44Å; W69-S86 VanDerWaalsContact O-CB 3.31Å; W69-S86 WeakPolarHBondContact O-CB 3.26Å; W69-S86 PolarHBondContact O-OG 2.89Å; T71-S86 PolarHBondContact OG1-N 2.98Å; S86-D88 VanDerWaalsContact CB-OD1 3.27Å; S86-D88 WeakPolarHBondContact CB-OD1 3.29Å; S86-D88 PolarHBondContact O-N 2.79Å; S86-D88 VanDerWaalsContact OG-CG 3.27Å; S86-D88 PolarHBondContact OG-N 3.48Å; S86-D88 PolarHBondContact OG-OD1 3.03Å; S86-T89 PolarHBondContact O-N 3.27Å; S86-T90 PolarHBondContact N-O 2.92Å; S86-V112 CarbonylContact C-O 3.55Å; S86-V112 PolarHBondContact O-N 3.1Å; S86-V112 VanDerWaalsContact O-N 3.09Å
87N97Very high95.8Very high14 Ų1421.7 Ų21.78%0.07514%0.136CC..THydrogen-bonded Turntrans-64.1-11.4166.1-74.8-0.8000112.9D68 W69 T71 T89 Y111D68-N87 HydrophobicContact CB-CB 3.82Å; W69-N87 HydrophobicContact CB-CB 4.43Å; W69-N87 PolarHBondContact O-N 2.76Å; T71-N87 WeakPolarHBondContact CG2-OD1 3.07Å; N87-T89 PolarHBondContact O-N 3.18Å; N87-T89 VanDerWaalsContact O-N 3.1Å; N87-Y111 HydrophobicContact CB-CD1 3.95Å; N87-Y111 HydrophobicContact CB-CD2 4.04Å; N87-Y111 HydrophobicContact CB-CE1 4.13Å; N87-Y111 HydrophobicContact CB-CE2 4.22Å; N87-Y111 HydrophobicContact CB-CG 3.9Å; N87-Y111 WeakPolarHBondContact O-CD1 3.25Å; N87-Y111 WeakPolarHBondContact O-CE1 3.01Å; N87-Y111 WeakPolarHBondContact OD1-CD2 3.28Å
88D95.9Very high95.8Very high3 Ų327.4 Ų27.42%0.01616%0.157CC..THydrogen-bonded Turntrans-73.99.7171.470.113.9000114H66 A67 D68 S86 T90 P602H66-D88 VanDerWaalsContact CA-OD2 3.24Å; H66-D88 WeakPolarHBondContact CA-OD2 3.39Å; H66-D88 WeakPolarHBondContact CB-OD2 3.32Å; H66-D88 IonicContact CE1-OD1 3.47Å; H66-D88 IonicContact CE1-OD2 3.51Å; H66-D88 IonicContact CG-OD2 3.87Å; H66-D88 IonicContact ND1-OD1 2.9Å; H66-D88 PolarHBondContact ND1-OD1 3Å; H66-D88 IonicContact ND1-OD2 3.44Å; H66-D88 PolarHBondContact ND1-OD2 2.79Å; A67-D88 HydrophobicContact CB-CB 3.83Å; A67-D88 PolarHBondContact N-OD2 3.48Å; D68-D88 HydrophobicContact CB-CB 4.1Å; S86-D88 VanDerWaalsContact CB-OD1 3.27Å; S86-D88 WeakPolarHBondContact CB-OD1 3.29Å; S86-D88 PolarHBondContact O-N 2.79Å; S86-D88 VanDerWaalsContact OG-CG 3.27Å; S86-D88 PolarHBondContact OG-N 3.48Å; S86-D88 PolarHBondContact OG-OD1 3.03Å; D88-T90 VanDerWaalsContact CG-OG1 3.31Å; D88-T90 PolarHBondContact O-N 3.01Å; D88-T90 WeakPolarHBondContact OD1-CA 3.43Å; D88-T90 VanDerWaalsContact OD1-CB 3.3Å; D88-T90 WeakPolarHBondContact OD1-CB 3.44Å; D88-T90 PolarHBondContact OD1-N 3.27Å; D88-T90 PolarHBondContact OD1-OG1 3.06Å; D88-T90 PolarHBondContact OD2-OG1 3.46Å; D88-P602 HydrophobicContact CB-CB 4.46Å; D88-P602 HydrophobicContact CB-CG 3.9Å
89T95Very high95.9Very high6 Ų624.2 Ų24.24%0.03713%0.125CC..SBendtrans69.110-17875.40000114.5S86 N87 R601S86-T89 PolarHBondContact O-N 3.27Å; N87-T89 PolarHBondContact O-N 3.18Å; N87-T89 VanDerWaalsContact O-N 3.1Å; T89-R601 HydrophobicContact CG2-CG 4.08Å; T89-R601 PolarHBondContact OG1-NE 3.23Å; T89-R601 PolarHBondContact OG1-NH2 2.75Å
90T95.3Very high95.9Very high15 Ų1528.5 Ų28.59%0.09214%0.14CC..  trans-112.8150.1-177.5760000113.6S86 D88 K92 T104 L105S86-T90 PolarHBondContact N-O 2.92Å; D88-T90 VanDerWaalsContact CG-OG1 3.31Å; D88-T90 PolarHBondContact O-N 3.01Å; D88-T90 WeakPolarHBondContact OD1-CA 3.43Å; D88-T90 VanDerWaalsContact OD1-CB 3.3Å; D88-T90 WeakPolarHBondContact OD1-CB 3.44Å; D88-T90 PolarHBondContact OD1-N 3.27Å; D88-T90 PolarHBondContact OD1-OG1 3.06Å; D88-T90 PolarHBondContact OD2-OG1 3.46Å; T90-K92 WeakPolarHBondContact OG1-CE 3.23Å; T90-T104 HydrophobicContact CG2-CG2 3.87Å; T90-L105 VanDerWaalsContact CA-O 3.31Å; T90-L105 WeakPolarHBondContact CA-O 3.33Å
91V96.3Very high95.8Very high0 Ų023.2 Ų23.20%012%0.121CC..EExtended strand (participates in β ladder)trans-103.8132.4160.2176.70000107.8I83 S84 L105 V112I83-V91 HydrophobicContact CG2-CG1 3.56Å; S84-V91 CarbonylContact O-C 3.53Å; S84-V91 VanDerWaalsContact O-CA 3.23Å; S84-V91 WeakPolarHBondContact O-CA 3.25Å; V91-L105 HydrophobicContact CB-CB 4.24Å; V91-L105 HydrophobicContact CB-CD1 4.26Å; V91-L105 HydrophobicContact CG1-CD1 4.2Å; V91-L105 PolarHBondContact N-O 3.21Å; V91-L105 WeakPolarHBondContact O-CB 3.5Å; V91-L105 PolarHBondContact O-N 2.79Å; V91-V112 HydrophobicContact CG2-CG1 3.95Å; V91-V112 HydrophobicContact CG2-CG2 4.36Å
92K95.7Very high95.6Very high6 Ų625.3 Ų25.33%0.02613%0.131CC..EExtended strand (participates in β ladder)trans-119.5145.3179.2-67.7-178.6-169.9-72.30111.4H65 H66 I83 S84 T90 W94 S103 T104H65-K92 HydrophobicContact CB-CD 3.98Å; H65-K92 PolarHBondContact CE1-NZ 3.39Å; H65-K92 WeakPolarHBondContact ND1-CE 3.31Å; H65-K92 PolarHBondContact ND1-NZ 2.95Å; H65-K92 WeakPolarHBondContact O-CE 3.08Å; H66-K92 VanDerWaalsContact CE1-CD 3.45Å; H66-K92 WeakPolarHBondContact CE1-CD 3.49Å; H66-K92 WeakPolarHBondContact ND1-CE 3.21Å; I83-K92 CarbonylContact C-O 3.56Å; I83-K92 VanDerWaalsContact CA-O 3.31Å; I83-K92 WeakPolarHBondContact CA-O 3.38Å; S84-K92 PolarHBondContact N-O 2.89Å; S84-K92 PolarHBondContact O-N 3.32Å; T90-K92 WeakPolarHBondContact OG1-CE 3.23Å; K92-W94 HydrophobicContact CB-CZ2 4.08Å; K92-W94 HydrophobicContact CD-CH2 4.44Å; K92-W94 HydrophobicContact CD-CZ2 3.75Å; K92-S103 WeakPolarHBondContact CA-O 3.36Å; K92-T104 HydrophobicContact CG-CG2 4.3Å; K92-T104 PolarHBondContact NZ-OG1 2.79Å
93V96.1Very high95.3Very high0 Ų025.5 Ų25.50%013%0.132CC..EExtended strand (participates in β ladder)trans-109.9138.4173.2-173.70000108.7I83 M102 S103 L141 T142I83-V93 HydrophobicContact CG1-CG2 4.26Å; V93-M102 HydrophobicContact CG1-SD 4.45Å; V93-M102 PolarHBondContact O-N 3.1Å; V93-S103 WeakPolarHBondContact CB-OG 3.29Å; V93-S103 WeakPolarHBondContact CG2-OG 3.18Å; V93-S103 PolarHBondContact N-O 2.79Å; V93-S103 PolarHBondContact O-N 2.94Å; V93-L141 HydrophobicContact CG2-CB 3.85Å; V93-L141 HydrophobicContact CG2-CD1 3.57Å; V93-L141 HydrophobicContact CG2-CG 4.34Å; V93-T142 HydrophobicContact CG1-CG2 3.92Å
94W96.8Very high94.9Very high2 Ų227.5 Ų27.51%0.00814%0.144CC..EExtended strand (participates in β ladder)trans-134.4149.4-174.1-49.680.4000111.2I47 M63 H65 H66 N81 L82 S84 K92 A96 F100 C101I47-W94 HydrophobicContact CD1-CZ2 4.24Å; M63-W94 HydrophobicContact CB-CE3 3.95Å; M63-W94 HydrophobicContact CB-CH2 4.22Å; M63-W94 HydrophobicContact CB-CZ3 3.74Å; M63-W94 HydrophobicContact CE-CB 3.19Å; M63-W94 HydrophobicContact CE-CD2 3.38Å; M63-W94 HydrophobicContact CE-CE3 3.45Å; M63-W94 VanDerWaalsContact CE-CE3 3.45Å; M63-W94 HydrophobicContact CE-CG 3.28Å; M63-W94 HydrophobicContact CE-CZ3 4.33Å; H65-W94 HydrophobicContact CB-CH2 3.26Å; H65-W94 HydrophobicContact CB-CZ2 3.99Å; H65-W94 HydrophobicContact CB-CZ3 3.9Å; H66-W94 AromaticContact CD2-CZ2 3.98Å; N81-W94 VanDerWaalsContact CA-O 3.28Å; N81-W94 WeakPolarHBondContact CA-O 3.48Å; L82-W94 HydrophobicContact CB-CB 4.19Å; L82-W94 PolarHBondContact N-O 2.93Å; L82-W94 PolarHBondContact O-N 2.93Å; S84-W94 PolarHBondContact OG-NE1 3Å; K92-W94 HydrophobicContact CB-CZ2 4.08Å; K92-W94 HydrophobicContact CD-CH2 4.44Å; K92-W94 HydrophobicContact CD-CZ2 3.75Å; W94-A96 PolarHBondContact O-N 3.47Å; W94-F100 WeakPolarHBondContact CA-O 3.32Å; W94-C101 HydrophobicContact CD2-CB 4.16Å; W94-C101 VanDerWaalsContact CE3-CA 3.47Å; W94-C101 HydrophobicContact CE3-CB 3.65Å; W94-C101 HydrophobicContact CH2-CB 4.15Å; W94-C101 HydrophobicContact CZ3-CB 3.64Å
95N95.6Very high94.6Very high34 Ų3427.8 Ų27.818%0.18215%0.145CC..EExtended strand (participates in β ladder)trans-76.9109.6160.9-172.2-70.3000108.4T97 K98 G99 F100 M102N95-T97 PolarHBondContact O-N 3.41Å; N95-T97 PolarHBondContact OD1-N 2.92Å; N95-T97 VanDerWaalsContact OD1-N 3.16Å; N95-K98 HydrophobicContact CB-CB 4.3Å; N95-K98 PolarHBondContact O-N 2.92Å; N95-K98 WeakPolarHBondContact OD1-CB 3.17Å; N95-K98 PolarHBondContact OD1-N 2.85Å; N95-G99 WeakPolarHBondContact O-CA 3.43Å; N95-G99 PolarHBondContact O-N 2.79Å; N95-F100 HydrophobicContact CB-CD1 3.93Å; N95-F100 HydrophobicContact CB-CE1 3.5Å; N95-F100 HydrophobicContact CB-CE2 4.49Å; N95-F100 HydrophobicContact CB-CZ 3.82Å; N95-F100 PolarHBondContact N-O 2.89Å; N95-F100 VanDerWaalsContact N-O 3.08Å; N95-M102 HydrophobicContact CB-CG 4.41Å; N95-M102 HydrophobicContact CB-SD 4.11Å
96A95.6Very high94.1Very high3 Ų329.9 Ų29.93%0.02517%0.167CC..THydrogen-bonded Turntrans-67.6-24.2-174.300000112.9F39 L75 G79 K80 L82 W94F39-A96 HydrophobicContact CE1-CB 4.08Å; F39-A96 HydrophobicContact CZ-CB 4.06Å; L75-A96 HydrophobicContact CD1-CB 3.84Å; G79-A96 WeakPolarHBondContact O-CB 3.43Å; K80-A96 PolarHBondContact O-N 3.37Å; L82-A96 HydrophobicContact CB-CB 4.18Å; W94-A96 PolarHBondContact O-N 3.47Å
97T93.6Very high93.6Very high93 Ų9332.2 Ų32.257%0.57118%0.182SC*.THydrogen-bonded Turntrans-81.5-44.3179.2-46.50000112.3N95N95-T97 PolarHBondContact O-N 3.41Å; N95-T97 PolarHBondContact OD1-N 2.92Å; N95-T97 VanDerWaalsContact OD1-N 3.16Å
98K93Very high93.4Very high154 Ų15431.6 Ų31.667%0.6718%0.178SC*.THydrogen-bonded Turntrans-93.9-17.6-174.8-67.5177.3168.9-176.50113.4N95 F100N95-K98 HydrophobicContact CB-CB 4.3Å; N95-K98 PolarHBondContact O-N 2.92Å; N95-K98 WeakPolarHBondContact OD1-CB 3.17Å; N95-K98 PolarHBondContact OD1-N 2.85Å; K98-F100 HydrophobicContact CB-CD1 3.63Å; K98-F100 HydrophobicContact CB-CE1 3.8Å; K98-F100 HydrophobicContact CD-CD1 4.29Å; K98-F100 HydrophobicContact CD-CE1 3.71Å; K98-F100 HydrophobicContact CG-CE1 4.39Å; K98-F100 PolarHBondContact O-N 2.8Å
99G93.3Very high93.1Very high9 Ų939.6 Ų39.69%0.09321%0.213CC..  trans78.94.2174.200000116.6M63 N95M63-G99 WeakPolarHBondContact CG-O 3.27Å; N95-G99 WeakPolarHBondContact O-CA 3.43Å; N95-G99 PolarHBondContact O-N 2.79Å
100F92.1Very high93.1Very high102 Ų10242.5 Ų42.545%0.44723%0.228SC..  trans-88.7148.1177.773.2-89.4000112.3W94 N95 K98 M102W94-F100 WeakPolarHBondContact CA-O 3.32Å; N95-F100 HydrophobicContact CB-CD1 3.93Å; N95-F100 HydrophobicContact CB-CE1 3.5Å; N95-F100 HydrophobicContact CB-CE2 4.49Å; N95-F100 HydrophobicContact CB-CZ 3.82Å; N95-F100 PolarHBondContact N-O 2.89Å; N95-F100 VanDerWaalsContact N-O 3.08Å; K98-F100 HydrophobicContact CB-CD1 3.63Å; K98-F100 HydrophobicContact CB-CE1 3.8Å; K98-F100 HydrophobicContact CD-CD1 4.29Å; K98-F100 HydrophobicContact CD-CE1 3.71Å; K98-F100 HydrophobicContact CG-CE1 4.39Å; K98-F100 PolarHBondContact O-N 2.8Å; F100-M102 HydrophobicContact CD2-CG 4.18Å; F100-M102 HydrophobicContact CE2-CG 3.57Å; F100-M102 HydrophobicContact CZ-CG 4.13Å
101C93.1Very high93.1Very high29 Ų2946.3 Ų46.320%0.19624%0.241CC..EExtended strand (participates in β ladder)trans-76123.2173.7-175.60000109.5H65 W94 S103H65-C101 HydrophobicContact CB-CB 4.13Å; W94-C101 HydrophobicContact CD2-CB 4.16Å; W94-C101 VanDerWaalsContact CE3-CA 3.47Å; W94-C101 HydrophobicContact CE3-CB 3.65Å; W94-C101 HydrophobicContact CH2-CB 4.15Å; W94-C101 HydrophobicContact CZ3-CB 3.64Å; C101-S103 PolarHBondContact SG-O 2.92Å; C101-S103 VanDerWaalsContact SG-O 3.36Å
102M92.6Very high93.2Very high62 Ų6246.3 Ų46.331%0.30524%0.241SC..EExtended strand (participates in β ladder)trans-86.5-43.5179.2-63.9174.864.500111.5V93 N95 F100 T142V93-M102 HydrophobicContact CG1-SD 4.45Å; V93-M102 PolarHBondContact O-N 3.1Å; N95-M102 HydrophobicContact CB-CG 4.41Å; N95-M102 HydrophobicContact CB-SD 4.11Å; F100-M102 HydrophobicContact CD2-CG 4.18Å; F100-M102 HydrophobicContact CE2-CG 3.57Å; F100-M102 HydrophobicContact CZ-CG 4.13Å; M102-T142 HydrophobicContact CE-CG2 4Å; M102-T142 WeakPolarHBondContact CE-O 3.13Å; M102-T142 HydrophobicContact SD-CG2 4.48Å
103S90.5Very high93.3Very high4 Ų449.6 Ų49.63%0.02825%0.254CS..EExtended strand (participates in β ladder)trans-150.4153.3-178.3620000111.8K92 V93 C101K92-S103 WeakPolarHBondContact CA-O 3.36Å; V93-S103 WeakPolarHBondContact CB-OG 3.29Å; V93-S103 WeakPolarHBondContact CG2-OG 3.18Å; V93-S103 PolarHBondContact N-O 2.79Å; V93-S103 PolarHBondContact O-N 2.94Å; C101-S103 PolarHBondContact SG-O 2.92Å; C101-S103 VanDerWaalsContact SG-O 3.36Å
104T90.9Very high93.4Very high41 Ų4150.2 Ų50.225%0.25226%0.257SS..EExtended strand (participates in β ladder)trans-126.9120177-65.90000108.9T90 K92T90-T104 HydrophobicContact CG2-CG2 3.87Å; K92-T104 HydrophobicContact CG-CG2 4.3Å; K92-T104 PolarHBondContact NZ-OG1 2.79Å
105L91.4Very high93.4Very high6 Ų650.5 Ų50.53%0.03126%0.259CS..EExtended strand (participates in β ladder)trans-103.8105.7-178.7-51.5173.5000109T90 V91 T107 W136 L141 L144 V151T90-L105 VanDerWaalsContact CA-O 3.31Å; T90-L105 WeakPolarHBondContact CA-O 3.33Å; V91-L105 HydrophobicContact CB-CB 4.24Å; V91-L105 HydrophobicContact CB-CD1 4.26Å; V91-L105 HydrophobicContact CG1-CD1 4.2Å; V91-L105 PolarHBondContact N-O 3.21Å; V91-L105 WeakPolarHBondContact O-CB 3.5Å; V91-L105 PolarHBondContact O-N 2.79Å; L105-T107 PolarHBondContact O-N 2.89Å; L105-W136 HydrophobicContact CD1-CD2 4.04Å; L105-W136 HydrophobicContact CD1-CE3 3.87Å; L105-W136 HydrophobicContact CD1-CH2 4.3Å; L105-W136 HydrophobicContact CD1-CZ2 4.44Å; L105-W136 HydrophobicContact CD1-CZ3 4Å; L105-L141 HydrophobicContact CD1-CD1 4.02Å; L105-L141 HydrophobicContact CD1-CD2 3.65Å; L105-L141 HydrophobicContact CD1-CG 4.44Å; L105-L141 HydrophobicContact CD2-CD2 4.11Å; L105-L141 HydrophobicContact CG-CD2 4.48Å; L105-L144 HydrophobicContact CD2-CD1 4.08Å; L105-V151 HydrophobicContact CD2-CG2 4.02Å
106G88.6Confident93.5Very high44 Ų4449.1 Ų49.145%0.45425%0.252SS..  trans-94.833.9179.200000114.2R601G106-R601 PolarHBondContact O-NH2 2.95Å
107T88.3Confident93.6Very high50 Ų5051.3 Ų51.331%0.30726%0.26SS..  trans-77.4-31.9-173.653.30000113.9L105 W136L105-T107 PolarHBondContact O-N 2.89Å; T107-W136 HydrophobicContact CG2-CH2 3.74Å; T107-W136 HydrophobicContact CG2-CZ3 4.38Å; T107-W136 WeakPolarHBondContact OG1-CH2 3.19Å
108H91.7Very high93.8Very high0 Ų046.9 Ų46.90%023%0.233CC..  trans-71147.6176.5-76.6-82.9000111.1V112 S126 D130 A132 F134 R601H108-V112 HydrophobicContact CB-CG2 3.67Å; H108-V112 VanDerWaalsContact CD2-CG2 3.46Å; H108-V112 WeakPolarHBondContact CD2-CG2 3.36Å; H108-S126 PolarHBondContact NE2-OG 2.88Å; H108-D130 WeakPolarHBondContact CA-OD2 3.26Å; H108-D130 VanDerWaalsContact CB-OD2 3.29Å; H108-D130 WeakPolarHBondContact CB-OD2 3.3Å; H108-D130 IonicContact CE1-OD1 2.82Å; H108-D130 IonicContact CG-OD2 3.86Å; H108-D130 IonicContact ND1-OD1 3.31Å; H108-D130 PolarHBondContact ND1-OD1 3.04Å; H108-D130 VanDerWaalsContact ND1-OD1 3.14Å; H108-D130 IonicContact ND1-OD2 3.14Å; H108-D130 PolarHBondContact ND1-OD2 2.91Å; H108-A132 PolarHBondContact CE1-O 2.87Å; H108-F134 AromaticContact CD2-CD2 3.99Å; H108-F134 AromaticContact CE1-CD2 3.43Å; H108-F134 VanDerWaalsContact CE1-CD2 3.43Å; H108-F134 WeakPolarHBondContact CE1-CD2 3.48Å; H108-F134 AromaticContact CE1-CE2 3.79Å; H108-F134 AromaticContact ND1-CD2 3.9Å; H108-F134 AromaticContact ND1-CE2 3.78Å; H108-F134 AromaticContact NE2-CD2 3.48Å; H108-F134 WeakPolarHBondContact NE2-CD2 3.44Å; H108-R601 PolarHBondContact O-NH2 2.79Å
109K90.6Very high93.9Very high172 Ų17245.1 Ų45.175%0.74823%0.227SC*.SBendtrans-99.5-10.4-177.6-64.4178.5-176.4171.70113.4D130K109-D130 HydrophobicContact CB-CB 4.18Å; K109-D130 PolarHBondContact N-OD2 3.48Å
110D93.1Very high93.9Very high66 Ų6650.9 Ų50.935%0.35325%0.251SS..SBendtrans-147.6-175.6-179.4-153.5-23.9000108.8V112 L129 D130D110-V112 PolarHBondContact O-N 2.82Å; D110-L129 HydrophobicContact CB-CB 3.99Å; D110-D130 HydrophobicContact CB-CB 3.86Å
111Y96.2Very high93.9Very high95 Ų9551.5 Ų51.537%0.37325%0.251SS..  trans-56.8126.6-173.8-63.4-5.9000112N87 G128 L129N87-Y111 HydrophobicContact CB-CD1 3.95Å; N87-Y111 HydrophobicContact CB-CD2 4.04Å; N87-Y111 HydrophobicContact CB-CE1 4.13Å; N87-Y111 HydrophobicContact CB-CE2 4.22Å; N87-Y111 HydrophobicContact CB-CG 3.9Å; N87-Y111 WeakPolarHBondContact O-CD1 3.25Å; N87-Y111 WeakPolarHBondContact O-CE1 3.01Å; N87-Y111 WeakPolarHBondContact OD1-CD2 3.28Å; Y111-G128 CarbonylContact O-C 3.43Å; Y111-G128 WeakPolarHBondContact O-CA 3.18Å; Y111-L129 HydrophobicContact CD2-CD1 3.84Å; Y111-L129 HydrophobicContact CG-CD1 4.09Å; Y111-L129 PolarHBondContact O-N 3Å
112V97.9Very high94Very high0 Ų052.6 Ų52.60%025%0.253CS..EExtended strand (participates in β ladder)trans-82.9122.5172.1-164.10000107.1T71 A85 S86 V91 H108 D110T71-V112 WeakPolarHBondContact CB-O 3.45Å; T71-V112 WeakPolarHBondContact CG2-O 3.35Å; T71-V112 PolarHBondContact OG1-O 2.89Å; A85-V112 HydrophobicContact CB-CB 3.91Å; A85-V112 HydrophobicContact CB-CG1 3.56Å; S86-V112 CarbonylContact C-O 3.55Å; S86-V112 PolarHBondContact O-N 3.1Å; S86-V112 VanDerWaalsContact O-N 3.09Å; V91-V112 HydrophobicContact CG2-CG1 3.95Å; V91-V112 HydrophobicContact CG2-CG2 4.36Å; H108-V112 HydrophobicContact CB-CG2 3.67Å; H108-V112 VanDerWaalsContact CD2-CG2 3.46Å; H108-V112 WeakPolarHBondContact CD2-CG2 3.36Å; D110-V112 PolarHBondContact O-N 2.82Å
113R98Very high94.1Very high76 Ų7651.1 Ų51.129%0.28725%0.246SC..EExtended strand (participates in β ladder)trans-107-30.5-168.1-71-59.8-54.6-79.2-5.3114.2A127 L129R113-A127 PolarHBondContact N-O 2.93Å; R113-L129 HydrophobicContact CG-CD2 4.08Å; R113-L129 HydrophobicContact CG-CG 4.17Å
114V98.1Very high94.4Very high12 Ų1251 Ų517%0.07324%0.244CC..EExtended strand (participates in β ladder)trans-150.4149.1-169.362.40000111.4A127 T163 L166V114-A127 HydrophobicContact CG1-CB 4.11Å; V114-A127 PolarHBondContact N-O 3.07Å; V114-A127 VanDerWaalsContact N-O 3.16Å; V114-A127 PolarHBondContact O-N 3.11Å; V114-A127 VanDerWaalsContact O-N 3.13Å; V114-T163 HydrophobicContact CG1-CG2 4.04Å; V114-L166 HydrophobicContact CB-CB 4.26Å; V114-L166 HydrophobicContact CG1-CB 3.5Å; V114-L166 HydrophobicContact CG1-CD2 4.44Å; V114-L166 HydrophobicContact CG2-CB 3.77Å
115L98.4Very high94.6Very high8 Ų849 Ų494%0.04223%0.232CC..EExtended strand (participates in β ladder)trans-120.9150.6172.3-63.6174.2000110.2D72 V74 I83 A85 V124 A125D72-L115 HydrophobicContact CB-CB 4.44Å; D72-L115 HydrophobicContact CB-CG 4.28Å; D72-L115 PolarHBondContact OD2-N 2.9Å; V74-L115 HydrophobicContact CB-CD1 4.44Å; V74-L115 HydrophobicContact CG2-CB 3.64Å; V74-L115 HydrophobicContact CG2-CD1 4.13Å; I83-L115 HydrophobicContact CB-CD1 4.47Å; I83-L115 HydrophobicContact CG2-CD1 3.95Å; I83-L115 HydrophobicContact CG2-CD2 4.44Å; I83-L115 WeakPolarHBondContact O-CD1 3.45Å; A85-L115 HydrophobicContact CB-CD1 4.12Å; A85-L115 HydrophobicContact CB-CD2 4Å; A85-L115 HydrophobicContact CB-CG 3.82Å; L115-V124 HydrophobicContact CB-CG1 4.33Å; L115-V124 HydrophobicContact CD2-CG1 3.9Å; L115-A125 CarbonylContact C-O 3.59Å; L115-A125 VanDerWaalsContact CA-O 3.27Å; L115-A125 WeakPolarHBondContact CA-O 3.46Å
116A97.6Very high94.9Very high6 Ų648.7 Ų48.75%0.0523%0.231CC..EExtended strand (participates in β ladder)trans-134.4145.2168.900000110.4V124 A125 L166 M168A116-V124 CarbonylContact O-C 3.58Å; A116-V124 VanDerWaalsContact O-CA 3.25Å; A116-V124 WeakPolarHBondContact O-CA 3.48Å; A116-A125 HydrophobicContact CB-CB 4.34Å; A116-A125 PolarHBondContact N-O 3Å; A116-A125 PolarHBondContact O-N 2.95Å; A116-L166 HydrophobicContact CB-CB 4.23Å; A116-L166 HydrophobicContact CB-CD2 3.86Å; A116-L166 HydrophobicContact CB-CG 3.71Å; A116-M168 HydrophobicContact CB-CB 4.27Å; A116-M168 HydrophobicContact CB-CG 3.71Å; A116-M168 HydrophobicContact CB-SD 4.16Å
117Y97.6Very high95.2Very high48 Ų4846.6 Ų46.619%0.18821%0.209CC..EExtended strand (participates in β ladder)trans-123.2126.7-170.5178.1-132.3000111.8V74 C76 Q119 E122 E123 V124 I138V74-Y117 HydrophobicContact CG1-CD1 4.13Å; V74-Y117 HydrophobicContact CG1-CD2 4.04Å; V74-Y117 HydrophobicContact CG1-CG 3.66Å; C76-Y117 HydrophobicContact CB-CD2 4.36Å; C76-Y117 HydrophobicContact CB-CE1 4.39Å; C76-Y117 HydrophobicContact CB-CE2 3.67Å; Y117-Q119 HydrophobicContact CD1-CB 4.21Å; Y117-Q119 HydrophobicContact CE1-CB 3.59Å; Y117-Q119 HydrophobicContact CE1-CG 3.9Å; Y117-Q119 VanDerWaalsContact CZ-CA 3.46Å; Y117-E122 PolarHBondContact OH-OE1 3.21Å; Y117-E122 PolarHBondContact OH-OE2 2.86Å; Y117-E123 WeakPolarHBondContact CD2-O 3.5Å; Y117-V124 HydrophobicContact CD2-CG2 3.73Å; Y117-V124 HydrophobicContact CG-CG2 4.47Å; Y117-I138 HydrophobicContact CD2-CD1 4.07Å; Y117-I138 HydrophobicContact CE2-CD1 3.58Å
118A96.4Very high95.6Very high0 Ų044.2 Ų44.20%020%0.195CC..EExtended strand (participates in β ladder)trans-102.991.7170.900000110H120 R121 E122 E123 M168 P170A118-H120 VanDerWaalsContact C-N 3.35Å; A118-H120 PolarHBondContact O-N 3.44Å; A118-R121 PolarHBondContact O-N 3.15Å; A118-E122 PolarHBondContact O-N 2.85Å; A118-E123 HydrophobicContact CB-CB 4.41Å; A118-E123 PolarHBondContact N-O 3.31Å; A118-E123 PolarHBondContact O-N 3.43Å; A118-M168 HydrophobicContact CB-CE 3.62Å; A118-M168 HydrophobicContact CB-SD 4.32Å; A118-P170 CarbonylContact C-O 3.5Å
119Q95.2Very high95.8Very high118 Ų11846.2 Ų46.255%0.55121%0.205SC*.THydrogen-bonded Turntrans-56.9-38.8-172-176.8178.1-20.400114.9Y117 R121 E122 P170Y117-Q119 HydrophobicContact CD1-CB 4.21Å; Y117-Q119 HydrophobicContact CE1-CB 3.59Å; Y117-Q119 HydrophobicContact CE1-CG 3.9Å; Y117-Q119 VanDerWaalsContact CZ-CA 3.46Å; Q119-R121 VanDerWaalsContact C-N 3.29Å; Q119-R121 PolarHBondContact O-N 3.17Å; Q119-E122 PolarHBondContact O-N 3.16Å; Q119-P170 PolarHBondContact N-O 2.92Å
120H94.6Very high95.9Very high129 Ų12939.6 Ų39.660%0.59718%0.178SC*.THydrogen-bonded Turntrans-71.1-25.8-177-58.9155.5000113A118 P170 S171A118-H120 VanDerWaalsContact C-N 3.35Å; A118-H120 PolarHBondContact O-N 3.44Å; H120-P170 WeakPolarHBondContact CB-O 3.17Å; H120-P170 PolarHBondContact N-O 3.13Å; H120-S171 PolarHBondContact ND1-OG 2.87Å; H120-S171 VanDerWaalsContact ND1-OG 3.12Å
121R91.7Very high95.9Very high115 Ų11536.6 Ų36.643%0.43416%0.162SC..THydrogen-bonded Turntrans-100.3-8.7178.9-55.9-169.190.9-134.42.3112.6A118 Q119 E123 S171A118-R121 PolarHBondContact O-N 3.15Å; Q119-R121 VanDerWaalsContact C-N 3.29Å; Q119-R121 PolarHBondContact O-N 3.17Å; R121-E123 HydrophobicContact CB-CB 4.31Å; R121-E123 HydrophobicContact CB-CG 3.92Å; R121-E123 WeakPolarHBondContact CD-OE2 3.21Å; R121-E123 IonicContact CZ-OE1 2.85Å; R121-E123 IonicContact CZ-OE2 3.88Å; R121-E123 IonicContact NE-OE2 2.76Å; R121-E123 IonicContact NH1-OE1 3.03Å; R121-E123 PolarHBondContact NH1-OE1 3.49Å; R121-E123 IonicContact NH1-OE2 3.19Å; R121-E123 PolarHBondContact NH1-OE2 2.94Å; R121-E123 PolarHBondContact O-N 2.9Å; R121-S171 VanDerWaalsContact CD-O 3.29Å; R121-S171 WeakPolarHBondContact CD-O 3.25Å
122E94.9Very high95.7Very high53 Ų5332.7 Ų32.725%0.24815%0.15CC..THydrogen-bonded Turntrans49.850.1-169.5-66-75.7166.300110.4C77 Y117 A118 Q119 I138C77-E122 WeakPolarHBondContact CA-OE2 2.98Å; C77-E122 PolarHBondContact N-OE1 3.49Å; C77-E122 PolarHBondContact N-OE2 3.34Å; C77-E122 PolarHBondContact SG-OE2 2.85Å; Y117-E122 PolarHBondContact OH-OE1 3.21Å; Y117-E122 PolarHBondContact OH-OE2 2.86Å; A118-E122 PolarHBondContact O-N 2.85Å; Q119-E122 PolarHBondContact O-N 3.16Å; E122-I138 VanDerWaalsContact C-CD1 3.42Å; E122-I138 HydrophobicContact CB-CD1 4.21Å; E122-I138 VanDerWaalsContact O-CB 3.29Å; E122-I138 WeakPolarHBondContact O-CB 3.41Å; E122-I138 VanDerWaalsContact O-CD1 3.26Å; E122-I138 WeakPolarHBondContact O-CD1 3.4Å; E122-I138 WeakPolarHBondContact O-CG1 3.32Å; E122-I138 PolarHBondContact O-N 3.44Å
123E94.6Very high95.5Very high31 Ų3132.8 Ų32.815%0.14515%0.15CC..EExtended strand (participates in β ladder)trans-115.5141.8177.3-73.8174.7157.700110.3Y117 A118 R121 W136Y117-E123 WeakPolarHBondContact CD2-O 3.5Å; A118-E123 HydrophobicContact CB-CB 4.41Å; A118-E123 PolarHBondContact N-O 3.31Å; A118-E123 PolarHBondContact O-N 3.43Å; R121-E123 HydrophobicContact CB-CB 4.31Å; R121-E123 HydrophobicContact CB-CG 3.92Å; R121-E123 WeakPolarHBondContact CD-OE2 3.21Å; R121-E123 IonicContact CZ-OE1 2.85Å; R121-E123 IonicContact CZ-OE2 3.88Å; R121-E123 IonicContact NE-OE2 2.76Å; R121-E123 IonicContact NH1-OE1 3.03Å; R121-E123 PolarHBondContact NH1-OE1 3.49Å; R121-E123 IonicContact NH1-OE2 3.19Å; R121-E123 PolarHBondContact NH1-OE2 2.94Å; R121-E123 PolarHBondContact O-N 2.9Å; E123-W136 CarbonylContact C-O 3.46Å; E123-W136 VanDerWaalsContact CA-O 3.23Å; E123-W136 WeakPolarHBondContact CA-O 3.37Å
124V96.4Very high95.3Very high0 Ų029.9 Ų29.90%014%0.14CC..EExtended strand (participates in β ladder)trans-118.7136.9172.5169.10000109.9V74 I83 L115 A116 Y117 L135 W136 I138V74-V124 HydrophobicContact CG1-CG2 4.03Å; I83-V124 HydrophobicContact CD1-CB 4.09Å; I83-V124 HydrophobicContact CD1-CG2 3.75Å; I83-V124 HydrophobicContact CG2-CG1 4.29Å; L115-V124 HydrophobicContact CB-CG1 4.33Å; L115-V124 HydrophobicContact CD2-CG1 3.9Å; A116-V124 CarbonylContact O-C 3.58Å; A116-V124 VanDerWaalsContact O-CA 3.25Å; A116-V124 WeakPolarHBondContact O-CA 3.48Å; Y117-V124 HydrophobicContact CD2-CG2 3.73Å; Y117-V124 HydrophobicContact CG-CG2 4.47Å; V124-L135 CarbonylContact O-C 3.57Å; V124-W136 PolarHBondContact N-O 3.18Å; V124-W136 PolarHBondContact O-N 2.85Å; V124-I138 HydrophobicContact CG2-CD1 3.8Å; V124-I138 HydrophobicContact CG2-CG1 4.16Å
125A95.9Very high95.1Very high0 Ų031.1 Ų31.10%015%0.146CC..EExtended strand (participates in β ladder)trans-97.5140.6166.100000110.3L115 A116 I133 F134 L135 L166 M168L115-A125 CarbonylContact C-O 3.59Å; L115-A125 VanDerWaalsContact CA-O 3.27Å; L115-A125 WeakPolarHBondContact CA-O 3.46Å; A116-A125 HydrophobicContact CB-CB 4.34Å; A116-A125 PolarHBondContact N-O 3Å; A116-A125 PolarHBondContact O-N 2.95Å; A125-I133 HydrophobicContact CB-CG2 4.47Å; A125-F134 CarbonylContact C-O 3.59Å; A125-F134 WeakPolarHBondContact CA-O 3.49Å; A125-L135 HydrophobicContact CB-CD2 3.59Å; A125-L166 HydrophobicContact CB-CD2 3.58Å; A125-L166 HydrophobicContact CB-CG 4.45Å; A125-M168 HydrophobicContact CB-SD 3.63Å
126S96.9Very high94.9Very high0 Ų030.8 Ų30.80%014%0.144CC..EExtended strand (participates in β ladder)trans-124141.8170.966.30000111.1H108 I133 F134 W136H108-S126 PolarHBondContact NE2-OG 2.88Å; S126-I133 CarbonylContact O-C 3.59Å; S126-I133 WeakPolarHBondContact O-CA 3.47Å; S126-F134 PolarHBondContact N-O 3.34Å; S126-F134 PolarHBondContact O-N 3.31Å; S126-W136 PolarHBondContact OG-NE1 3.25Å
127A96.4Very high94.6Very high0 Ų032.8 Ų32.80%015%0.154CC..EExtended strand (participates in β ladder)trans-148.9158.8178.600000111.8R113 V114 I133 T163 L166R113-A127 PolarHBondContact N-O 2.93Å; V114-A127 HydrophobicContact CG1-CB 4.11Å; V114-A127 PolarHBondContact N-O 3.07Å; V114-A127 VanDerWaalsContact N-O 3.16Å; V114-A127 PolarHBondContact O-N 3.11Å; V114-A127 VanDerWaalsContact O-N 3.13Å; A127-I133 HydrophobicContact CB-CB 4.5Å; A127-I133 HydrophobicContact CB-CG1 3.9Å; A127-T163 HydrophobicContact CB-CG2 3.61Å; A127-L166 HydrophobicContact CB-CD1 4.45Å; A127-L166 HydrophobicContact CB-CD2 4.03Å
128G96.3Very high94.4Very high0 Ų030.5 Ų30.50%015%0.145CC..EExtended strand (participates in β ladder)trans-163.3-156.1-171.900000115Y111 D130 T163Y111-G128 CarbonylContact O-C 3.43Å; Y111-G128 WeakPolarHBondContact O-CA 3.18Å; G128-D130 VanDerWaalsContact C-N 3.29Å; G128-D130 PolarHBondContact O-N 3.28Å; G128-T163 PolarHBondContact O-N 3.16Å
129L95.6Very high94.1Very high41 Ų4138.9 Ų38.922%0.21518%0.177CC..THydrogen-bonded Turntrans-75.3-18.3-177.8-60.7-171.2000113.5D110 Y111 R113 G131 S162 Y164D110-L129 HydrophobicContact CB-CB 3.99Å; Y111-L129 HydrophobicContact CD2-CD1 3.84Å; Y111-L129 HydrophobicContact CG-CD1 4.09Å; Y111-L129 PolarHBondContact O-N 3Å; R113-L129 HydrophobicContact CG-CD2 4.08Å; R113-L129 HydrophobicContact CG-CG 4.17Å; L129-G131 PolarHBondContact O-N 3Å; L129-S162 PolarHBondContact O-OG 3.09Å; L129-Y164 HydrophobicContact CD2-CD1 4.31Å; L129-Y164 HydrophobicContact CD2-CE1 3.64Å
130D93.1Very high93.9Very high33 Ų3336.1 Ų36.118%0.17617%0.168CC..THydrogen-bonded Turntrans-78.1-1.8178.464.6-4.3000114.1H108 K109 D110 G128 A132H108-D130 WeakPolarHBondContact CA-OD2 3.26Å; H108-D130 VanDerWaalsContact CB-OD2 3.29Å; H108-D130 WeakPolarHBondContact CB-OD2 3.3Å; H108-D130 IonicContact CE1-OD1 2.82Å; H108-D130 IonicContact CG-OD2 3.86Å; H108-D130 IonicContact ND1-OD1 3.31Å; H108-D130 PolarHBondContact ND1-OD1 3.04Å; H108-D130 VanDerWaalsContact ND1-OD1 3.14Å; H108-D130 IonicContact ND1-OD2 3.14Å; H108-D130 PolarHBondContact ND1-OD2 2.91Å; K109-D130 HydrophobicContact CB-CB 4.18Å; K109-D130 PolarHBondContact N-OD2 3.48Å; D110-D130 HydrophobicContact CB-CB 3.86Å; G128-D130 VanDerWaalsContact C-N 3.29Å; G128-D130 PolarHBondContact O-N 3.28Å; D130-A132 PolarHBondContact O-N 3.2Å; D130-A132 VanDerWaalsContact O-N 3.16Å; D130-A132 PolarHBondContact OD1-N 2.74Å
131G91.8Very high93.6Very high3 Ų330 Ų303%0.03114%0.14CC..  trans72.9-4179.800000115.2L129 N159 E161L129-G131 PolarHBondContact O-N 3Å; G131-N159 CarbonylContact C-O 3.59Å; G131-N159 WeakPolarHBondContact CA-O 3.27Å; G131-N159 VanDerWaalsContact O-O 3.05Å; G131-E161 VanDerWaalsContact CA-O 3.25Å; G131-E161 WeakPolarHBondContact CA-O 3.46Å
132A93.1Very high93.4Very high14 Ų1426.5 Ų26.512%0.11613%0.131CC..  trans-83.2134.9178.800000110.9H108 D130 F134 P155H108-A132 PolarHBondContact CE1-O 2.87Å; D130-A132 PolarHBondContact O-N 3.2Å; D130-A132 VanDerWaalsContact O-N 3.16Å; D130-A132 PolarHBondContact OD1-N 2.74Å; A132-F134 HydrophobicContact CB-CD2 4.18Å; A132-F134 HydrophobicContact CB-CE2 3.56Å; A132-F134 HydrophobicContact CB-CZ 4Å; A132-P155 HydrophobicContact CB-CB 4.05Å
133I93.7Very high93.1Very high1 Ų127.2 Ų27.21%0.00515%0.146CC..EExtended strand (participates in β ladder)trans-110.6117.7167.6-53.7177.9000107.8A125 S126 A127 P155 L156 T157 L166 A177 W187A125-I133 HydrophobicContact CB-CG2 4.47Å; S126-I133 CarbonylContact O-C 3.59Å; S126-I133 WeakPolarHBondContact O-CA 3.47Å; A127-I133 HydrophobicContact CB-CB 4.5Å; A127-I133 HydrophobicContact CB-CG1 3.9Å; I133-P155 CarbonylContact O-C 3.58Å; I133-P155 VanDerWaalsContact O-CA 3.22Å; I133-P155 WeakPolarHBondContact O-CA 3.22Å; I133-L156 HydrophobicContact CB-CB 4.38Å; I133-L156 HydrophobicContact CG2-CD1 3.91Å; I133-L156 PolarHBondContact O-N 3.49Å; I133-T157 HydrophobicContact CB-CG2 4.05Å; I133-T157 HydrophobicContact CD1-CG2 3.83Å; I133-T157 HydrophobicContact CG1-CG2 3.7Å; I133-L166 HydrophobicContact CD1-CD1 4.23Å; I133-L166 HydrophobicContact CG2-CD1 4.3Å; I133-A177 HydrophobicContact CD1-CB 3.87Å; I133-W187 HydrophobicContact CD1-CH2 3.56Å; I133-W187 HydrophobicContact CD1-CZ2 4.13Å; I133-W187 HydrophobicContact CD1-CZ3 3.9Å
134F93.9Very high92.6Very high16 Ų1626.8 Ų26.87%0.0715%0.145CC..EExtended strand (participates in β ladder)trans-106.1145.2176.4-66-79.5000111H108 A125 S126 A132 W136 T153 P155H108-F134 AromaticContact CD2-CD2 3.99Å; H108-F134 AromaticContact CE1-CD2 3.43Å; H108-F134 VanDerWaalsContact CE1-CD2 3.43Å; H108-F134 WeakPolarHBondContact CE1-CD2 3.48Å; H108-F134 AromaticContact CE1-CE2 3.79Å; H108-F134 AromaticContact ND1-CD2 3.9Å; H108-F134 AromaticContact ND1-CE2 3.78Å; H108-F134 AromaticContact NE2-CD2 3.48Å; H108-F134 WeakPolarHBondContact NE2-CD2 3.44Å; A125-F134 CarbonylContact C-O 3.59Å; A125-F134 WeakPolarHBondContact CA-O 3.49Å; S126-F134 PolarHBondContact N-O 3.34Å; S126-F134 PolarHBondContact O-N 3.31Å; A132-F134 HydrophobicContact CB-CD2 4.18Å; A132-F134 HydrophobicContact CB-CE2 3.56Å; A132-F134 HydrophobicContact CB-CZ 4Å; F134-W136 HydrophobicContact CB-CD2 4.43Å; F134-W136 HydrophobicContact CB-CH2 3.97Å; F134-W136 HydrophobicContact CB-CZ2 3.28Å; F134-W136 HydrophobicContact CD1-CH2 4.43Å; F134-W136 HydrophobicContact CD1-CZ2 4.47Å; F134-W136 HydrophobicContact CD2-CZ2 4.13Å; F134-W136 HydrophobicContact CG-CH2 4.13Å; F134-W136 AromaticContact CG-CZ2 3.75Å; F134-W136 HydrophobicContact CG-CZ2 3.75Å; F134-T153 WeakPolarHBondContact CD1-OG1 3.31Å; F134-P155 HydrophobicContact CD1-CB 4.18Å; F134-P155 HydrophobicContact CE1-CB 3.94Å; F134-P155 HydrophobicContact CE1-CG 4.41Å; F134-P155 HydrophobicContact CZ-CB 4.28Å
135L93Very high91.7Very high38 Ų3829.8 Ų29.820%0.19916%0.163CC..EExtended strand (participates in β ladder)trans-107.2138.6169.6-71.3-178.8000110.6V124 A125 L156 M168 I175 P189V124-L135 CarbonylContact O-C 3.57Å; A125-L135 HydrophobicContact CB-CD2 3.59Å; L135-L156 HydrophobicContact CD1-CD1 3.72Å; L135-L156 HydrophobicContact CD1-CD2 3.77Å; L135-L156 HydrophobicContact CD1-CG 3.97Å; L135-L156 HydrophobicContact CD2-CD1 3.94Å; L135-L156 HydrophobicContact CG-CD1 3.49Å; L135-L156 VanDerWaalsContact CG-CD1 3.49Å; L135-L156 HydrophobicContact CG-CD2 4.28Å; L135-L156 HydrophobicContact CG-CG 3.9Å; L135-M168 HydrophobicContact CD2-CE 4.23Å; L135-M168 HydrophobicContact CD2-SD 4.37Å; L135-I175 HydrophobicContact CD1-CD1 4.13Å; L135-I175 HydrophobicContact CD2-CD1 3.82Å; L135-I175 HydrophobicContact CG-CD1 4.38Å; L135-P189 HydrophobicContact CD1-CB 3.81Å
136W93.7Very high90.4Very high1 Ų136.2 Ų36.20%0.00421%0.205CC..EExtended strand (participates in β ladder)trans-128.7123.5-176.2-44.1101.5000111L105 T107 E123 V124 S126 F134 I138 L141 V151 T153L105-W136 HydrophobicContact CD1-CD2 4.04Å; L105-W136 HydrophobicContact CD1-CE3 3.87Å; L105-W136 HydrophobicContact CD1-CH2 4.3Å; L105-W136 HydrophobicContact CD1-CZ2 4.44Å; L105-W136 HydrophobicContact CD1-CZ3 4Å; T107-W136 HydrophobicContact CG2-CH2 3.74Å; T107-W136 HydrophobicContact CG2-CZ3 4.38Å; T107-W136 WeakPolarHBondContact OG1-CH2 3.19Å; E123-W136 CarbonylContact C-O 3.46Å; E123-W136 VanDerWaalsContact CA-O 3.23Å; E123-W136 WeakPolarHBondContact CA-O 3.37Å; V124-W136 PolarHBondContact N-O 3.18Å; V124-W136 PolarHBondContact O-N 2.85Å; S126-W136 PolarHBondContact OG-NE1 3.25Å; F134-W136 HydrophobicContact CB-CD2 4.43Å; F134-W136 HydrophobicContact CB-CH2 3.97Å; F134-W136 HydrophobicContact CB-CZ2 3.28Å; F134-W136 HydrophobicContact CD1-CH2 4.43Å; F134-W136 HydrophobicContact CD1-CZ2 4.47Å; F134-W136 HydrophobicContact CD2-CZ2 4.13Å; F134-W136 HydrophobicContact CG-CH2 4.13Å; F134-W136 AromaticContact CG-CZ2 3.75Å; F134-W136 HydrophobicContact CG-CZ2 3.75Å; W136-I138 PolarHBondContact O-N 3.25Å; W136-L141 HydrophobicContact CB-CD1 3.75Å; W136-L141 HydrophobicContact CB-CD2 4.32Å; W136-L141 HydrophobicContact CB-CG 4.18Å; W136-L141 HydrophobicContact CE3-CD2 4.04Å; W136-L141 HydrophobicContact CG-CD1 4.34Å; W136-V151 HydrophobicContact CE3-CG1 4.38Å; W136-V151 HydrophobicContact CZ3-CB 4.32Å; W136-V151 HydrophobicContact CZ3-CG1 4.3Å; W136-T153 HydrophobicContact CE3-CG2 3.69Å; W136-T153 HydrophobicContact CH2-CG2 4.35Å; W136-T153 WeakPolarHBondContact CH2-OG1 3.32Å; W136-T153 HydrophobicContact CZ3-CG2 3.5Å; W136-T153 WeakPolarHBondContact CZ3-OG1 3.37Å
137D92.5Very high89.1Confident47 Ų4742.8 Ų42.825%0.25125%0.245SC..EExtended strand (participates in β ladder)trans-77.3114.3164.6172.43.1000108.9R139 T140 L141D137-R139 PolarHBondContact O-N 3.27Å; D137-R139 VanDerWaalsContact OD1-CB 3.31Å; D137-R139 WeakPolarHBondContact OD1-CB 3.44Å; D137-R139 PolarHBondContact OD1-N 3.2Å; D137-R139 IonicContact OD2-CZ 3.87Å; D137-R139 IonicContact OD2-NH2 3.58Å; D137-R139 PolarHBondContact OD2-NH2 3.25Å; D137-T140 WeakPolarHBondContact O-CA 3.39Å; D137-T140 WeakPolarHBondContact O-CB 3.46Å; D137-T140 PolarHBondContact O-N 3.23Å; D137-T140 PolarHBondContact OD2-OG1 2.86Å; D137-L141 WeakPolarHBondContact O-CG 3.48Å; D137-L141 PolarHBondContact O-N 2.6Å
138I92.2Very high87.9Confident0 Ų047 Ų470%027%0.268CS..Hα-helixtrans-62.4-33.4-175.3-59.4168.7000111.3C76 I83 Y117 E122 V124 W136 T140 L141 T142C76-I138 HydrophobicContact CB-CD1 3.6Å; I83-I138 HydrophobicContact CD1-CD1 4.23Å; I83-I138 HydrophobicContact CD1-CG1 3.75Å; I83-I138 HydrophobicContact CD1-CG2 4.37Å; Y117-I138 HydrophobicContact CD2-CD1 4.07Å; Y117-I138 HydrophobicContact CE2-CD1 3.58Å; E122-I138 VanDerWaalsContact C-CD1 3.42Å; E122-I138 HydrophobicContact CB-CD1 4.21Å; E122-I138 VanDerWaalsContact O-CB 3.29Å; E122-I138 WeakPolarHBondContact O-CB 3.41Å; E122-I138 VanDerWaalsContact O-CD1 3.26Å; E122-I138 WeakPolarHBondContact O-CD1 3.4Å; E122-I138 WeakPolarHBondContact O-CG1 3.32Å; E122-I138 PolarHBondContact O-N 3.44Å; V124-I138 HydrophobicContact CG2-CD1 3.8Å; V124-I138 HydrophobicContact CG2-CG1 4.16Å; W136-I138 PolarHBondContact O-N 3.25Å; I138-T140 VanDerWaalsContact C-N 3.3Å; I138-T140 PolarHBondContact O-N 2.92Å; I138-L141 PolarHBondContact O-N 3.09Å; I138-T142 HydrophobicContact CG2-CG2 4.22Å; I138-T142 WeakPolarHBondContact O-CB 3.5Å; I138-T142 WeakPolarHBondContact O-CG2 3.12Å; I138-T142 PolarHBondContact O-N 3.46Å; I138-T142 PolarHBondContact O-OG1 3.29Å
139R90.8Very high86.5Confident177 Ų17750.5 Ų50.567%0.66829%0.286SS*.Hα-helixtrans-66.4-37176.5-177.3179.456.690.516.8111.1D137 T142 A143D137-R139 PolarHBondContact O-N 3.27Å; D137-R139 VanDerWaalsContact OD1-CB 3.31Å; D137-R139 WeakPolarHBondContact OD1-CB 3.44Å; D137-R139 PolarHBondContact OD1-N 3.2Å; D137-R139 IonicContact OD2-CZ 3.87Å; D137-R139 IonicContact OD2-NH2 3.58Å; D137-R139 PolarHBondContact OD2-NH2 3.25Å; R139-T142 WeakPolarHBondContact CA-OG1 3.31Å; R139-T142 PolarHBondContact O-OG1 3.28Å; R139-A143 WeakPolarHBondContact O-CB 3.46Å; R139-A143 PolarHBondContact O-N 3.16Å
140T90.6Very high85.1Confident59 Ų5954 Ų5436%0.36231%0.309SS..Hα-helixtrans-67.5-45174.5-62.60000110.4D137 I138 T142 A143 L144D137-T140 WeakPolarHBondContact O-CA 3.39Å; D137-T140 WeakPolarHBondContact O-CB 3.46Å; D137-T140 PolarHBondContact O-N 3.23Å; D137-T140 PolarHBondContact OD2-OG1 2.86Å; I138-T140 VanDerWaalsContact C-N 3.3Å; I138-T140 PolarHBondContact O-N 2.92Å; T140-T142 VanDerWaalsContact C-N 3.35Å; T140-T142 PolarHBondContact O-N 3.44Å; T140-A143 PolarHBondContact O-N 2.8Å; T140-L144 PolarHBondContact O-N 3.43Å
141L89.7Confident84.1Confident2 Ų254 Ų541%0.0131%0.311CS..Hα-helixtrans-63.9-37.5179.8-58-176.2000113.7I83 V93 L105 W136 D137 I138 A143 L144 V151I83-L141 HydrophobicContact CD1-CD1 4.04Å; V93-L141 HydrophobicContact CG2-CB 3.85Å; V93-L141 HydrophobicContact CG2-CD1 3.57Å; V93-L141 HydrophobicContact CG2-CG 4.34Å; L105-L141 HydrophobicContact CD1-CD1 4.02Å; L105-L141 HydrophobicContact CD1-CD2 3.65Å; L105-L141 HydrophobicContact CD1-CG 4.44Å; L105-L141 HydrophobicContact CD2-CD2 4.11Å; L105-L141 HydrophobicContact CG-CD2 4.48Å; W136-L141 HydrophobicContact CB-CD1 3.75Å; W136-L141 HydrophobicContact CB-CD2 4.32Å; W136-L141 HydrophobicContact CB-CG 4.18Å; W136-L141 HydrophobicContact CE3-CD2 4.04Å; W136-L141 HydrophobicContact CG-CD1 4.34Å; D137-L141 WeakPolarHBondContact O-CG 3.48Å; D137-L141 PolarHBondContact O-N 2.6Å; I138-L141 PolarHBondContact O-N 3.09Å; L141-A143 VanDerWaalsContact C-N 3.31Å; L141-L144 HydrophobicContact CD2-CD1 4.39Å; L141-L144 WeakPolarHBondContact O-CB 3.2Å; L141-L144 WeakPolarHBondContact O-CG 3.42Å; L141-L144 PolarHBondContact O-N 3.41Å; L141-V151 HydrophobicContact CD2-CG2 3.97Å
142T87.4Confident82.8Confident40 Ų4063.2 Ų63.225%0.24535%0.353CS..Hα-helixtrans-77.4-18.5-178.949.60000112.9V93 M102 I138 R139 T140V93-T142 HydrophobicContact CG1-CG2 3.92Å; M102-T142 HydrophobicContact CE-CG2 4Å; M102-T142 WeakPolarHBondContact CE-O 3.13Å; M102-T142 HydrophobicContact SD-CG2 4.48Å; I138-T142 HydrophobicContact CG2-CG2 4.22Å; I138-T142 WeakPolarHBondContact O-CB 3.5Å; I138-T142 WeakPolarHBondContact O-CG2 3.12Å; I138-T142 PolarHBondContact O-N 3.46Å; I138-T142 PolarHBondContact O-OG1 3.29Å; R139-T142 WeakPolarHBondContact CA-OG1 3.31Å; R139-T142 PolarHBondContact O-OG1 3.28Å; T140-T142 VanDerWaalsContact C-N 3.35Å; T140-T142 PolarHBondContact O-N 3.44Å
143A87.6Confident81.8Confident69 Ų6964.2 Ų64.257%0.5736%0.358SS*.THydrogen-bonded Turntrans-89.2-3.1174.200000113.8R139 T140 L141R139-A143 WeakPolarHBondContact O-CB 3.46Å; R139-A143 PolarHBondContact O-N 3.16Å; T140-A143 PolarHBondContact O-N 2.8Å; L141-A143 VanDerWaalsContact C-N 3.31Å
144L83.5Confident80.9Confident22 Ų2275.2 Ų75.212%0.11540%0.399CS..  trans-61.7144.5176.4-63.3174.6000110.7L105 T140 L141 N148 V151L105-L144 HydrophobicContact CD2-CD1 4.08Å; T140-L144 PolarHBondContact O-N 3.43Å; L141-L144 HydrophobicContact CD2-CD1 4.39Å; L141-L144 WeakPolarHBondContact O-CB 3.2Å; L141-L144 WeakPolarHBondContact O-CG 3.42Å; L141-L144 PolarHBondContact O-N 3.41Å; L144-N148 WeakPolarHBondContact CA-O 3.48Å; L144-N148 WeakPolarHBondContact CD2-O 3.35Å; L144-V151 HydrophobicContact CD1-CG2 3.65Å; L144-V151 HydrophobicContact CD2-CG2 3.86Å; L144-V151 HydrophobicContact CG-CG2 4.33Å
145T77.5Confident80.3Confident62 Ų6276.7 Ų76.738%0.3841%0.41SS..BIsolated β-bridgetrans-125.9162.7177.757.50000109T147 N148 N149T145-T147 PolarHBondContact O-N 3.35Å; T145-T147 PolarHBondContact OG1-OG1 3.48Å; T145-T147 VanDerWaalsContact OG1-OG1 3.09Å; T145-N148 PolarHBondContact N-O 2.94Å; T145-N148 VanDerWaalsContact N-O 3.15Å; T145-N148 CarbonylContact O-C 3.59Å; T145-N148 PolarHBondContact O-N 3.13Å; T145-N148 VanDerWaalsContact O-O 3.1Å; T145-N148 PolarHBondContact OG1-N 3.24Å; T145-N149 PolarHBondContact O-N 3.31Å
146P69.2Low79.7Confident135 Ų13577.7 Ų77.788%0.87742%0.415SS*.THydrogen-bonded Turntrans-54.5-26.1175.8-27.335.4000114.1
147T68.6Low78.7Confident138 Ų13878.3 Ų78.385%0.84742%0.42SS*.THydrogen-bonded Turntrans-87.1-22.6176.151.40000113.6T145T145-T147 PolarHBondContact O-N 3.35Å; T145-T147 PolarHBondContact OG1-OG1 3.48Å; T145-T147 VanDerWaalsContact OG1-OG1 3.09Å
148N71.6Confident77Confident89 Ų8981.8 Ų81.848%0.47644%0.442SS..BIsolated β-bridgetrans-128.874.6177.2-176.224.9000109.5L144 T145L144-N148 WeakPolarHBondContact CA-O 3.48Å; L144-N148 WeakPolarHBondContact CD2-O 3.35Å; T145-N148 PolarHBondContact N-O 2.94Å; T145-N148 VanDerWaalsContact N-O 3.15Å; T145-N148 CarbonylContact O-C 3.59Å; T145-N148 PolarHBondContact O-N 3.13Å; T145-N148 VanDerWaalsContact O-O 3.1Å; T145-N148 PolarHBondContact OG1-N 3.24Å
149N68.4Low75.6Confident74 Ų7484.6 Ų84.640%0.39646%0.457SS..  trans-111.613.7-176.4-16742.2000112.7T145T145-N149 PolarHBondContact O-N 3.31Å
150T65.4Low75Confident114 Ų11483.2 Ų83.270%0.69946%0.463SS*.  trans-103.9122.4178.153.10000109.5
151V71.6Confident74.9Confident33 Ų3382.5 Ų82.520%0.246%0.456CS..  trans-110.1115.3170.3-168.80000107.3L105 W136 L141 L144 T153L105-V151 HydrophobicContact CD2-CG2 4.02Å; W136-V151 HydrophobicContact CE3-CG1 4.38Å; W136-V151 HydrophobicContact CZ3-CB 4.32Å; W136-V151 HydrophobicContact CZ3-CG1 4.3Å; L141-V151 HydrophobicContact CD2-CG2 3.97Å; L144-V151 HydrophobicContact CD1-CG2 3.65Å; L144-V151 HydrophobicContact CD2-CG2 3.86Å; L144-V151 HydrophobicContact CG-CG2 4.33Å; V151-T153 HydrophobicContact CB-CG2 4.46Å; V151-T153 HydrophobicContact CG1-CG2 3.56Å; V151-T153 PolarHBondContact O-N 2.94Å
152E65Low75.2Confident197 Ų19783.7 Ų83.792%0.92146%0.464SS*.  trans-79.5103.7170.5-68.4-169177.200108.9
153T71.1Confident75.6Confident35 Ų3582.2 Ų82.222%0.21546%0.455CS..  trans-120131.6168.7670000108.7F134 W136 V151F134-T153 WeakPolarHBondContact CD1-OG1 3.31Å; W136-T153 HydrophobicContact CE3-CG2 3.69Å; W136-T153 HydrophobicContact CH2-CG2 4.35Å; W136-T153 WeakPolarHBondContact CH2-OG1 3.32Å; W136-T153 HydrophobicContact CZ3-CG2 3.5Å; W136-T153 WeakPolarHBondContact CZ3-OG1 3.37Å; V151-T153 HydrophobicContact CB-CG2 4.46Å; V151-T153 HydrophobicContact CG1-CG2 3.56Å; V151-T153 PolarHBondContact O-N 2.94Å
154R75.8Confident76.1Confident231 Ų23182 Ų8287%0.87244%0.44SS*.  trans-84.7139.2165.1-75.5-174.9175.6138.71.3107.7
155P82.2Confident76.8Confident48 Ų4881.1 Ų81.131%0.31244%0.436SS..  trans-64.4142.5174.132.3-36.2000108.7A132 I133 F134 T157A132-P155 HydrophobicContact CB-CB 4.05Å; I133-P155 CarbonylContact O-C 3.58Å; I133-P155 VanDerWaalsContact O-CA 3.22Å; I133-P155 WeakPolarHBondContact O-CA 3.22Å; F134-P155 HydrophobicContact CD1-CB 4.18Å; F134-P155 HydrophobicContact CE1-CB 3.94Å; F134-P155 HydrophobicContact CE1-CG 4.41Å; F134-P155 HydrophobicContact CZ-CB 4.28Å; P155-T157 VanDerWaalsContact CB-O 3.31Å; P155-T157 WeakPolarHBondContact CB-O 3.21Å; P155-T157 PolarHBondContact O-N 3.19Å
156L79.2Confident77.7Confident58 Ų5878.7 Ų78.730%0.30442%0.42SS..SBendtrans-59-27.8174.2-79.2170.7000112.2I133 L135 I175 P189I133-L156 HydrophobicContact CB-CB 4.38Å; I133-L156 HydrophobicContact CG2-CD1 3.91Å; I133-L156 PolarHBondContact O-N 3.49Å; L135-L156 HydrophobicContact CD1-CD1 3.72Å; L135-L156 HydrophobicContact CD1-CD2 3.77Å; L135-L156 HydrophobicContact CD1-CG 3.97Å; L135-L156 HydrophobicContact CD2-CD1 3.94Å; L135-L156 HydrophobicContact CG-CD1 3.49Å; L135-L156 VanDerWaalsContact CG-CD1 3.49Å; L135-L156 HydrophobicContact CG-CD2 4.28Å; L135-L156 HydrophobicContact CG-CG 3.9Å; L156-I175 HydrophobicContact CD1-CD1 3.42Å; L156-I175 VanDerWaalsContact CD1-CD1 3.42Å; L156-P189 HydrophobicContact CD2-CB 4.13Å
157T71.9Confident79.1Confident15 Ų1572.7 Ų72.79%0.09238%0.383CS..  trans-139.8151.1-178.5-179.20000110.4I133 P155 N159 W187I133-T157 HydrophobicContact CB-CG2 4.05Å; I133-T157 HydrophobicContact CD1-CG2 3.83Å; I133-T157 HydrophobicContact CG1-CG2 3.7Å; P155-T157 VanDerWaalsContact CB-O 3.31Å; P155-T157 WeakPolarHBondContact CB-O 3.21Å; P155-T157 PolarHBondContact O-N 3.19Å; T157-N159 PolarHBondContact OG1-N 2.88Å; T157-N159 VanDerWaalsContact OG1-N 3.11Å; T157-W187 HydrophobicContact CG2-CZ2 4.3Å
158T58.3Low80.5Confident119 Ų11966.9 Ų66.973%0.7335%0.346SS*.  trans-113.317.117063.20000111.6D160T158-D160 PolarHBondContact O-N 3.01Å
159N63.1Low81.7Confident59 Ų5962.8 Ų62.832%0.31632%0.324SS..  trans-67.7122.4174.6-69.3-6000108.2G131 T157 E161 W185G131-N159 CarbonylContact C-O 3.59Å; G131-N159 WeakPolarHBondContact CA-O 3.27Å; G131-N159 VanDerWaalsContact O-O 3.05Å; T157-N159 PolarHBondContact OG1-N 2.88Å; T157-N159 VanDerWaalsContact OG1-N 3.11Å; N159-E161 PolarHBondContact O-N 3.07Å; N159-W185 WeakPolarHBondContact ND2-CZ2 3.46Å
160D76.7Confident83Confident148 Ų14860.9 Ų60.979%0.79132%0.316SS*.  trans-70.127.7178.6-64.5-36.4000113T158T158-D160 PolarHBondContact O-N 3.01Å
161E89.8Confident84.4Confident45 Ų4557.3 Ų57.321%0.2130%0.295CS..  trans-96.4119-176.3-68.4-172.1170.600110.8G131 N159 T163 Y181 W185G131-E161 VanDerWaalsContact CA-O 3.25Å; G131-E161 WeakPolarHBondContact CA-O 3.46Å; N159-E161 PolarHBondContact O-N 3.07Å; E161-T163 PolarHBondContact O-N 3.29Å; E161-Y181 HydrophobicContact CB-CD2 3.6Å; E161-Y181 HydrophobicContact CB-CE2 3.51Å; E161-Y181 HydrophobicContact CG-CD2 3.57Å; E161-Y181 HydrophobicContact CG-CE2 3.54Å; E161-Y181 HydrophobicContact CG-CG 4.17Å; E161-W185 PolarHBondContact OE2-NE1 3.3Å
162S94.9Very high85.4Confident26 Ų2655.7 Ų55.718%0.18229%0.286CS..  trans-55.9136.7175.8-57.40000112.5L129 G179 P180L129-S162 PolarHBondContact O-OG 3.09Å; S162-G179 WeakPolarHBondContact O-CA 3.31Å; S162-P180 WeakPolarHBondContact O-CD 3.22Å
163T96.5Very high86.8Confident10 Ų1048 Ų486%0.06125%0.252CS..  trans-107.1128.5178.9-60.40000110.4V114 A127 G128 E161 S165 A177V114-T163 HydrophobicContact CG1-CG2 4.04Å; A127-T163 HydrophobicContact CB-CG2 3.61Å; G128-T163 PolarHBondContact O-N 3.16Å; E161-T163 PolarHBondContact O-N 3.29Å; T163-S165 VanDerWaalsContact CG2-O 3.28Å; T163-S165 WeakPolarHBondContact CG2-O 3.48Å; T163-A177 HydrophobicContact CG2-CB 3.99Å
164Y97.7Very high87.9Confident64 Ų6447.2 Ų47.225%0.25125%0.247SC..SBendtrans-110.3-23.3179.2-65.7-15.1000113.2L129 G178 P180L129-Y164 HydrophobicContact CD2-CD1 4.31Å; L129-Y164 HydrophobicContact CD2-CE1 3.64Å; Y164-G178 PolarHBondContact N-O 3.14Å; Y164-P180 HydrophobicContact CE2-CB 3.88Å; Y164-P180 HydrophobicContact CE2-CG 4.19Å
165S98Very high88.9Confident3 Ų336.2 Ų36.22%0.02121%0.206CC..EExtended strand (participates in β ladder)trans-139.7144.3178.352.70000110.5T163 A177 G178 I205 L208T163-S165 VanDerWaalsContact CG2-O 3.28Å; T163-S165 WeakPolarHBondContact CG2-O 3.48Å; S165-A177 WeakPolarHBondContact O-CA 3.41Å; S165-G178 PolarHBondContact N-O 3.1Å; S165-G178 PolarHBondContact O-N 2.79Å; S165-G178 WeakPolarHBondContact OG-CA 3.38Å; S165-G178 PolarHBondContact OG-O 2.89Å; S165-I205 PolarHBondContact OG-O 3.16Å; S165-L208 WeakPolarHBondContact OG-CD1 3.5Å
166L97.7Very high89.6Confident11 Ų1133.9 Ų33.96%0.05819%0.191CC..EExtended strand (participates in β ladder)trans-148.3136.7-177.5-170.173.7000107.9V114 A116 A125 A127 I133 I175 V176 A177V114-L166 HydrophobicContact CB-CB 4.26Å; V114-L166 HydrophobicContact CG1-CB 3.5Å; V114-L166 HydrophobicContact CG1-CD2 4.44Å; V114-L166 HydrophobicContact CG2-CB 3.77Å; A116-L166 HydrophobicContact CB-CB 4.23Å; A116-L166 HydrophobicContact CB-CD2 3.86Å; A116-L166 HydrophobicContact CB-CG 3.71Å; A125-L166 HydrophobicContact CB-CD2 3.58Å; A125-L166 HydrophobicContact CB-CG 4.45Å; A127-L166 HydrophobicContact CB-CD1 4.45Å; A127-L166 HydrophobicContact CB-CD2 4.03Å; I133-L166 HydrophobicContact CD1-CD1 4.23Å; I133-L166 HydrophobicContact CG2-CD1 4.3Å; L166-I175 HydrophobicContact CD1-CG2 3.97Å; L166-V176 WeakPolarHBondContact CA-O 3.5Å; L166-V176 WeakPolarHBondContact CD1-O 3.41Å; L166-A177 HydrophobicContact CD1-CB 3.78Å
167A97.8Very high90.4Very high10 Ų1031.3 Ų31.38%0.08318%0.177CC..EExtended strand (participates in β ladder)trans-145.4155.2174.300000111V176 L208 V210A167-V176 HydrophobicContact CB-CG2 3.71Å; A167-V176 PolarHBondContact N-O 2.76Å; A167-V176 PolarHBondContact O-N 3.03Å; A167-L208 HydrophobicContact CB-CB 3.91Å; A167-V210 HydrophobicContact CB-CG2 3.92Å
168M97.4Very high91.6Very high16 Ų1630.7 Ų30.78%0.07917%0.174CC..EExtended strand (participates in β ladder)trans-136.4149.4177.5-67.4-179.27200109A116 A118 A125 L135 V174 I175A116-M168 HydrophobicContact CB-CB 4.27Å; A116-M168 HydrophobicContact CB-CG 3.71Å; A116-M168 HydrophobicContact CB-SD 4.16Å; A118-M168 HydrophobicContact CB-CE 3.62Å; A118-M168 HydrophobicContact CB-SD 4.32Å; A125-M168 HydrophobicContact CB-SD 3.63Å; L135-M168 HydrophobicContact CD2-CE 4.23Å; L135-M168 HydrophobicContact CD2-SD 4.37Å; M168-V174 WeakPolarHBondContact CA-O 3.39Å; M168-I175 HydrophobicContact CE-CD1 3.95Å; M168-I175 HydrophobicContact CE-CG1 3.74Å; M168-I175 HydrophobicContact CG-CB 4.34Å; M168-I175 HydrophobicContact CG-CG1 3.91Å; M168-I175 HydrophobicContact CG-CG2 4.19Å; M168-I175 HydrophobicContact SD-CD1 4.45Å; M168-I175 HydrophobicContact SD-CG1 4.19Å
169N96.7Very high93.3Very high2 Ų225.3 Ų25.31%0.01114%0.143CC..  trans-76.3157.8164.973.6-36.6000110.4S171 G172 T173 V174 V210N169-S171 PolarHBondContact O-N 3.05Å; N169-S171 VanDerWaalsContact O-N 3.07Å; N169-G172 PolarHBondContact O-N 2.84Å; N169-G172 PolarHBondContact OD1-N 2.76Å; N169-T173 PolarHBondContact ND2-OG1 3.09Å; N169-T173 PolarHBondContact OD1-N 2.9Å; N169-T173 PolarHBondContact OD1-OG1 2.96Å; N169-V174 PolarHBondContact N-O 2.8Å; N169-V174 PolarHBondContact OD1-N 2.83Å; N169-V174 PolarHBondContact OD1-O 2.88Å; N169-V210 HydrophobicContact CB-CB 4.43Å; N169-V210 HydrophobicContact CB-CG1 3.96Å
170P96.3Very high94.9Very high34 Ų3424.2 Ų24.222%0.22114%0.139CC..THydrogen-bonded Turntrans-55.9-32.1-176.5-29.337.5000114.3A118 Q119 H120 G172 P212A118-P170 CarbonylContact C-O 3.5Å; Q119-P170 PolarHBondContact N-O 2.92Å; H120-P170 WeakPolarHBondContact CB-O 3.17Å; H120-P170 PolarHBondContact N-O 3.13Å; P170-G172 VanDerWaalsContact C-N 3.31Å; P170-G172 PolarHBondContact O-N 3.07Å; P170-P212 HydrophobicContact CG-CB 4.29Å
171S95.5Very high95.8Very high39 Ų3922.9 Ų22.927%0.27312%0.123SC..THydrogen-bonded Turntrans-79-7.5178.4-62.20000114.4H120 R121 N169 T173 R190H120-S171 PolarHBondContact ND1-OG 2.87Å; H120-S171 VanDerWaalsContact ND1-OG 3.12Å; R121-S171 VanDerWaalsContact CD-O 3.29Å; R121-S171 WeakPolarHBondContact CD-O 3.25Å; N169-S171 PolarHBondContact O-N 3.05Å; N169-S171 VanDerWaalsContact O-N 3.07Å; S171-T173 VanDerWaalsContact C-N 3.26Å; S171-T173 PolarHBondContact O-N 3.07Å; S171-R190 PolarHBondContact O-NH2 3.37Å
172G92.9Very high96Very high0 Ų025.4 Ų25.40%013%0.134CC..SBendtrans60.133-177.800000113.8N169 P170 P189N169-G172 PolarHBondContact O-N 2.84Å; N169-G172 PolarHBondContact OD1-N 2.76Å; P170-G172 VanDerWaalsContact C-N 3.31Å; P170-G172 PolarHBondContact O-N 3.07Å; G172-P189 WeakPolarHBondContact O-CG 3.35Å
173T93.5Very high96.1Very high35 Ų3527 Ų2722%0.21514%0.136CC..SBendtrans-93.6-20.6176.362.30000111.9N169 S171 D188 R190N169-T173 PolarHBondContact ND2-OG1 3.09Å; N169-T173 PolarHBondContact OD1-N 2.9Å; N169-T173 PolarHBondContact OD1-OG1 2.96Å; S171-T173 VanDerWaalsContact C-N 3.26Å; S171-T173 PolarHBondContact O-N 3.07Å; T173-D188 VanDerWaalsContact O-CA 3.28Å; T173-D188 WeakPolarHBondContact O-CA 3.36Å; T173-D188 VanDerWaalsContact O-CB 3.29Å; T173-D188 WeakPolarHBondContact O-CB 3.28Å; T173-D188 VanDerWaalsContact O-CG 3.3Å; T173-R190 VanDerWaalsContact CG2-NH1 3.26Å; T173-R190 VanDerWaalsContact CG2-NH2 3.34Å
174V95.1Very high96.1Very high18 Ų1826.6 Ų26.611%0.10913%0.133CC..  trans-132.3124.8-179.5-178.50000107.8M168 N169 V176 V186 W187 V210 L231M168-V174 WeakPolarHBondContact CA-O 3.39Å; N169-V174 PolarHBondContact N-O 2.8Å; N169-V174 PolarHBondContact OD1-N 2.83Å; N169-V174 PolarHBondContact OD1-O 2.88Å; V174-V176 HydrophobicContact CG1-CG1 3.92Å; V174-V186 HydrophobicContact CG1-CG1 3.94Å; V174-W187 WeakPolarHBondContact CA-O 3.35Å; V174-V210 HydrophobicContact CB-CG1 4.34Å; V174-V210 HydrophobicContact CG1-CG1 4.18Å; V174-L231 HydrophobicContact CG1-CD1 4.04Å
175I95.4Very high95.9Very high0 Ų025.2 Ų25.20%013%0.128CC..EExtended strand (participates in β ladder)trans-115.2134.1169.7-53.3176.5000106.7L135 L156 L166 M168 V186 W187 P189L135-I175 HydrophobicContact CD1-CD1 4.13Å; L135-I175 HydrophobicContact CD2-CD1 3.82Å; L135-I175 HydrophobicContact CG-CD1 4.38Å; L156-I175 HydrophobicContact CD1-CD1 3.42Å; L156-I175 VanDerWaalsContact CD1-CD1 3.42Å; L166-I175 HydrophobicContact CD1-CG2 3.97Å; M168-I175 HydrophobicContact CE-CD1 3.95Å; M168-I175 HydrophobicContact CE-CG1 3.74Å; M168-I175 HydrophobicContact CG-CB 4.34Å; M168-I175 HydrophobicContact CG-CG1 3.91Å; M168-I175 HydrophobicContact CG-CG2 4.19Å; M168-I175 HydrophobicContact SD-CD1 4.45Å; M168-I175 HydrophobicContact SD-CG1 4.19Å; I175-V186 WeakPolarHBondContact O-CA 3.45Å; I175-W187 HydrophobicContact CB-CB 4.47Å; I175-W187 HydrophobicContact CG2-CE3 4.42Å; I175-W187 PolarHBondContact N-O 2.82Å; I175-W187 PolarHBondContact O-N 2.94Å; I175-P189 HydrophobicContact CD1-CB 3.85Å; I175-P189 HydrophobicContact CD1-CG 3.78Å; I175-P189 HydrophobicContact CG1-CG 4.13Å
176V96.8Very high95.8Very high0 Ų025.4 Ų25.40%013%0.128CC..EExtended strand (participates in β ladder)trans-126.1139.2175.9-56.70000110L166 A167 V174 I184 W185 V186 L208 V210 I217L166-V176 WeakPolarHBondContact CA-O 3.5Å; L166-V176 WeakPolarHBondContact CD1-O 3.41Å; A167-V176 HydrophobicContact CB-CG2 3.71Å; A167-V176 PolarHBondContact N-O 2.76Å; A167-V176 PolarHBondContact O-N 3.03Å; V174-V176 HydrophobicContact CG1-CG1 3.92Å; V176-I184 HydrophobicContact CB-CG2 4.21Å; V176-W185 CarbonylContact C-O 3.59Å; V176-W185 VanDerWaalsContact CA-O 3.22Å; V176-W185 WeakPolarHBondContact CA-O 3.28Å; V176-V186 HydrophobicContact CG1-CG1 4.3Å; V176-V186 HydrophobicContact CG1-CG2 4.17Å; V176-L208 HydrophobicContact CB-CD1 4.46Å; V176-L208 HydrophobicContact CG2-CB 4.13Å; V176-L208 HydrophobicContact CG2-CD1 4.02Å; V176-L208 HydrophobicContact CG2-CD2 4.4Å; V176-L208 HydrophobicContact CG2-CG 4.42Å; V176-V210 HydrophobicContact CB-CG2 4.3Å; V176-V210 HydrophobicContact CG1-CG2 3.89Å; V176-V210 HydrophobicContact CG2-CG2 3.37Å; V176-I217 HydrophobicContact CB-CD1 4.45Å; V176-I217 HydrophobicContact CG1-CD1 3.49Å; V176-I217 VanDerWaalsContact CG1-CD1 3.49Å; V176-I217 HydrophobicContact CG1-CG1 4.01Å
177A96.5Very high95.6Very high3 Ų326 Ų263%0.02513%0.13CC..EExtended strand (participates in β ladder)trans-133.8143.9177.300000110.9I133 T163 S165 L166 I184 W185 W187I133-A177 HydrophobicContact CD1-CB 3.87Å; T163-A177 HydrophobicContact CG2-CB 3.99Å; S165-A177 WeakPolarHBondContact O-CA 3.41Å; L166-A177 HydrophobicContact CD1-CB 3.78Å; A177-I184 CarbonylContact O-C 3.55Å; A177-I184 WeakPolarHBondContact O-CA 3.48Å; A177-W185 PolarHBondContact N-O 3.02Å; A177-W185 PolarHBondContact O-N 3.31Å; A177-W187 HydrophobicContact CB-CH2 3.68Å; A177-W187 HydrophobicContact CB-CZ3 3.45Å; A177-W187 VanDerWaalsContact CB-CZ3 3.45Å
178G96.4Very high95.2Very high2 Ų228.1 Ų28.12%0.02114%0.14CC..EExtended strand (participates in β ladder)trans-134.8144.9178.900000110.4Y164 S165Y164-G178 PolarHBondContact N-O 3.14Å; S165-G178 PolarHBondContact N-O 3.1Å; S165-G178 PolarHBondContact O-N 2.79Å; S165-G178 WeakPolarHBondContact OG-CA 3.38Å; S165-G178 PolarHBondContact OG-O 2.89Å
179G95.5Very high94.7Very high7 Ų729.1 Ų29.17%0.07215%0.148CC..  trans-149.5-161.1-17500000112.5S162 Y181 S204 I205S162-G179 WeakPolarHBondContact O-CA 3.31Å; G179-Y181 PolarHBondContact O-N 2.98Å; G179-S204 WeakPolarHBondContact O-CA 3.47Å; G179-I205 PolarHBondContact O-N 3.04Å
180P96.2Very high94.1Very high36 Ų3635.7 Ų35.723%0.23417%0.172CC..THydrogen-bonded Turntrans-71.5-13.4-178.529.6-31.7000113.4S162 Y164 K182 S204S162-P180 WeakPolarHBondContact O-CD 3.22Å; Y164-P180 HydrophobicContact CE2-CB 3.88Å; Y164-P180 HydrophobicContact CE2-CG 4.19Å; P180-K182 VanDerWaalsContact C-N 3.26Å; P180-K182 PolarHBondContact O-N 2.94Å; P180-S204 WeakPolarHBondContact CA-OG 3.35Å
181Y94.8Very high93.3Very high119 Ų11936 Ų3647%0.46718%0.175SC..THydrogen-bonded Turntrans-84.810.8-176.6-59.3-82.5000114.3E161 G179 R183E161-Y181 HydrophobicContact CB-CD2 3.6Å; E161-Y181 HydrophobicContact CB-CE2 3.51Å; E161-Y181 HydrophobicContact CG-CD2 3.57Å; E161-Y181 HydrophobicContact CG-CE2 3.54Å; E161-Y181 HydrophobicContact CG-CG 4.17Å; G179-Y181 PolarHBondContact O-N 2.98Å; Y181-R183 WeakPolarHBondContact O-CG 3.37Å; Y181-R183 PolarHBondContact O-N 3.39Å
182K95.4Very high92.1Very high98 Ų9846.6 Ų46.643%0.42621%0.209SC..SBendtrans62.116.1170.6-38.1174.8177.9-163.60114.3P180 T202P180-K182 VanDerWaalsContact C-N 3.26Å; P180-K182 PolarHBondContact O-N 2.94Å; K182-T202 VanDerWaalsContact CD-O 3.27Å; K182-T202 WeakPolarHBondContact CD-O 3.27Å; K182-T202 WeakPolarHBondContact CE-O 3.38Å; K182-T202 PolarHBondContact NZ-O 2.67Å
183R95.2Very high91.5Very high60 Ų6050.1 Ų50.123%0.22623%0.234CC..EExtended strand (participates in β ladder)trans-117.5136.4-177.6-66.8168.376.8-172.3-5.3109.6Y181 D197 R199 I205Y181-R183 WeakPolarHBondContact O-CG 3.37Å; Y181-R183 PolarHBondContact O-N 3.39Å; R183-D197 IonicContact CZ-OD1 3.25Å; R183-D197 IonicContact CZ-OD2 3.63Å; R183-D197 IonicContact NE-OD1 3.04Å; R183-D197 IonicContact NE-OD2 2.72Å; R183-D197 PolarHBondContact NE-OD2 3.07Å; R183-D197 IonicContact NH2-OD1 2.64Å; R183-D197 PolarHBondContact NH2-OD1 2.78Å; R183-D197 IonicContact NH2-OD2 2.76Å; R183-D197 PolarHBondContact NH2-OD2 2.9Å; R183-R199 HydrophobicContact CG-CG 4.25Å; R183-I205 WeakPolarHBondContact O-CD1 3.35Å
184I96.9Very high91.1Very high1 Ų157.5 Ų57.51%0.00526%0.263CS..EExtended strand (participates in β ladder)trans-99.7110.5170.7-55.9169.5000107V176 A177 D197 L198 I205 L208 W229V176-I184 HydrophobicContact CB-CG2 4.21Å; A177-I184 CarbonylContact O-C 3.55Å; A177-I184 WeakPolarHBondContact O-CA 3.48Å; I184-D197 CarbonylContact O-C 3.6Å; I184-D197 WeakPolarHBondContact O-CA 3.28Å; I184-L198 HydrophobicContact CB-CB 4.25Å; I184-L198 PolarHBondContact N-O 3.23Å; I184-L198 VanDerWaalsContact N-O 3.07Å; I184-L198 PolarHBondContact O-N 3.43Å; I184-I205 HydrophobicContact CG1-CD1 3.54Å; I184-I205 HydrophobicContact CG1-CG1 4.18Å; I184-I205 HydrophobicContact CG1-CG2 4.39Å; I184-L208 HydrophobicContact CD1-CD2 4.08Å; I184-L208 HydrophobicContact CG1-CD2 4.28Å; I184-L208 HydrophobicContact CG2-CD2 4.07Å; I184-W229 HydrophobicContact CD1-CD2 4.25Å; I184-W229 VanDerWaalsContact CD1-CE2 3.48Å; I184-W229 HydrophobicContact CD1-CH2 4.42Å; I184-W229 HydrophobicContact CD1-CZ2 3.6Å
185W95.1Very high90.7Very high36 Ų3658.8 Ų58.814%0.13627%0.272CS..EExtended strand (participates in β ladder)trans-83141.5174.2-73.5102000110.3N159 E161 V176 A177 W187 P195 D197N159-W185 WeakPolarHBondContact ND2-CZ2 3.46Å; E161-W185 PolarHBondContact OE2-NE1 3.3Å; V176-W185 CarbonylContact C-O 3.59Å; V176-W185 VanDerWaalsContact CA-O 3.22Å; V176-W185 WeakPolarHBondContact CA-O 3.28Å; A177-W185 PolarHBondContact N-O 3.02Å; A177-W185 PolarHBondContact O-N 3.31Å; W185-W187 HydrophobicContact CB-CE3 4.1Å; W185-W187 HydrophobicContact CB-CH2 3.01Å; W185-W187 HydrophobicContact CB-CZ2 3.51Å; W185-W187 HydrophobicContact CB-CZ3 3.32Å; W185-W187 HydrophobicContact CD2-CZ2 4.39Å; W185-W187 AromaticContact CG-CH2 3.77Å; W185-W187 HydrophobicContact CG-CH2 3.77Å; W185-W187 AromaticContact CG-CZ2 3.98Å; W185-W187 HydrophobicContact CG-CZ2 3.98Å; W185-W187 HydrophobicContact CG-CZ3 4.49Å; W185-W187 WeakPolarHBondContact O-CZ3 3.23Å; W185-P195 HydrophobicContact CE3-CB 4.01Å; W185-P195 HydrophobicContact CE3-CG 4.26Å; W185-P195 HydrophobicContact CZ3-CB 4.28Å; W185-P195 HydrophobicContact CZ3-CG 4.14Å; W185-D197 HydrophobicContact CD2-CB 4Å; W185-D197 HydrophobicContact CE3-CB 3.87Å; W185-D197 HydrophobicContact CG-CB 4.47Å; W185-D197 HydrophobicContact CZ3-CB 4.26Å
186V95.2Very high90.6Very high6 Ų661.6 Ų61.64%0.03628%0.284CS..EExtended strand (participates in β ladder)trans-127.4129-179.3-172.60000109.4V174 I175 V176 P195 F196 L198 I217 L231V174-V186 HydrophobicContact CG1-CG1 3.94Å; I175-V186 WeakPolarHBondContact O-CA 3.45Å; V176-V186 HydrophobicContact CG1-CG1 4.3Å; V176-V186 HydrophobicContact CG1-CG2 4.17Å; V186-P195 WeakPolarHBondContact O-CA 3.3Å; V186-P195 WeakPolarHBondContact O-CB 3.47Å; V186-F196 HydrophobicContact CB-CD1 4.27Å; V186-F196 HydrophobicContact CB-CD2 4.39Å; V186-F196 HydrophobicContact CB-CE1 3.84Å; V186-F196 HydrophobicContact CB-CE2 3.96Å; V186-F196 HydrophobicContact CB-CZ 3.69Å; V186-F196 HydrophobicContact CG1-CE1 3.84Å; V186-F196 HydrophobicContact CG1-CE2 4.47Å; V186-F196 HydrophobicContact CG1-CZ 3.74Å; V186-F196 HydrophobicContact CG2-CD2 4.45Å; V186-F196 HydrophobicContact CG2-CE2 3.86Å; V186-F196 HydrophobicContact CG2-CZ 3.97Å; V186-F196 PolarHBondContact N-O 3.4Å; V186-F196 PolarHBondContact O-N 3.15Å; V186-L198 HydrophobicContact CG2-CD1 4.18Å; V186-L198 HydrophobicContact CG2-CG 4.39Å; V186-I217 HydrophobicContact CG2-CD1 4.06Å; V186-L231 HydrophobicContact CB-CD2 4.45Å; V186-L231 HydrophobicContact CG1-CD2 3.77Å; V186-L231 HydrophobicContact CG2-CD2 3.98Å
187W92.8Very high90.5Very high23 Ų2362.9 Ų62.99%0.08729%0.291CS..EExtended strand (participates in β ladder)trans-127.4147.5175.9-57.9-104.6000110.5I133 T157 V174 I175 A177 W185 P195I133-W187 HydrophobicContact CD1-CH2 3.56Å; I133-W187 HydrophobicContact CD1-CZ2 4.13Å; I133-W187 HydrophobicContact CD1-CZ3 3.9Å; T157-W187 HydrophobicContact CG2-CZ2 4.3Å; V174-W187 WeakPolarHBondContact CA-O 3.35Å; I175-W187 HydrophobicContact CB-CB 4.47Å; I175-W187 HydrophobicContact CG2-CE3 4.42Å; I175-W187 PolarHBondContact N-O 2.82Å; I175-W187 PolarHBondContact O-N 2.94Å; A177-W187 HydrophobicContact CB-CH2 3.68Å; A177-W187 HydrophobicContact CB-CZ3 3.45Å; A177-W187 VanDerWaalsContact CB-CZ3 3.45Å; W185-W187 HydrophobicContact CB-CE3 4.1Å; W185-W187 HydrophobicContact CB-CH2 3.01Å; W185-W187 HydrophobicContact CB-CZ2 3.51Å; W185-W187 HydrophobicContact CB-CZ3 3.32Å; W185-W187 HydrophobicContact CD2-CZ2 4.39Å; W185-W187 AromaticContact CG-CH2 3.77Å; W185-W187 HydrophobicContact CG-CH2 3.77Å; W185-W187 AromaticContact CG-CZ2 3.98Å; W185-W187 HydrophobicContact CG-CZ2 3.98Å; W185-W187 HydrophobicContact CG-CZ3 4.49Å; W185-W187 WeakPolarHBondContact O-CZ3 3.23Å; W187-P195 VanDerWaalsContact CD1-CB 3.41Å; W187-P195 HydrophobicContact CD2-CB 4.18Å; W187-P195 HydrophobicContact CG-CB 3.92Å; W187-P195 VanDerWaalsContact NE1-CB 3.29Å
188D90.5Very high90.5Very high55 Ų5562.9 Ų62.929%0.29429%0.291SS..  trans-105.2111.4155.7170.66.7000107.7T173 R190 S191T173-D188 VanDerWaalsContact O-CA 3.28Å; T173-D188 WeakPolarHBondContact O-CA 3.36Å; T173-D188 VanDerWaalsContact O-CB 3.29Å; T173-D188 WeakPolarHBondContact O-CB 3.28Å; T173-D188 VanDerWaalsContact O-CG 3.3Å; D188-R190 PolarHBondContact O-N 3.33Å; D188-R190 VanDerWaalsContact O-N 3.1Å; D188-R190 VanDerWaalsContact OD1-CB 3.22Å; D188-R190 WeakPolarHBondContact OD1-CB 3.39Å; D188-R190 WeakPolarHBondContact OD1-CG 3.4Å; D188-R190 PolarHBondContact OD1-N 3.49Å; D188-S191 WeakPolarHBondContact CB-OG 3.33Å; D188-S191 PolarHBondContact O-N 2.75Å; D188-S191 VanDerWaalsContact O-N 3.16Å; D188-S191 PolarHBondContact O-OG 3.32Å; D188-S191 PolarHBondContact OD2-OG 2.99Å
189P85.5Confident90.5Very high37 Ų3770.1 Ų70.124%0.2432%0.317CS..THydrogen-bonded Turntrans-66-13.8-176.429.7-36.2000113.2L135 L156 G172 I175L135-P189 HydrophobicContact CD1-CB 3.81Å; L156-P189 HydrophobicContact CD2-CB 4.13Å; G172-P189 WeakPolarHBondContact O-CG 3.35Å; I175-P189 HydrophobicContact CD1-CB 3.85Å; I175-P189 HydrophobicContact CD1-CG 3.78Å; I175-P189 HydrophobicContact CG1-CG 4.13Å
190R84.1Confident90.5Very high141 Ų14172.3 Ų72.353%0.53233%0.331SS..THydrogen-bonded Turntrans-85-33.6178-53.1171179.2-168.5-3.2111.5S171 T173 D188S171-R190 PolarHBondContact O-NH2 3.37Å; T173-R190 VanDerWaalsContact CG2-NH1 3.26Å; T173-R190 VanDerWaalsContact CG2-NH2 3.34Å; D188-R190 PolarHBondContact O-N 3.33Å; D188-R190 VanDerWaalsContact O-N 3.1Å; D188-R190 VanDerWaalsContact OD1-CB 3.22Å; D188-R190 WeakPolarHBondContact OD1-CB 3.39Å; D188-R190 WeakPolarHBondContact OD1-CG 3.4Å; D188-R190 PolarHBondContact OD1-N 3.49Å
191S79.5Confident90.5Very high40 Ų4071.1 Ų71.128%0.2832%0.323SS..SBendtrans-90.7131.817877.40000109.2D188 S193D188-S191 WeakPolarHBondContact CB-OG 3.33Å; D188-S191 PolarHBondContact O-N 2.75Å; D188-S191 VanDerWaalsContact O-N 3.16Å; D188-S191 PolarHBondContact O-OG 3.32Å; D188-S191 PolarHBondContact OD2-OG 2.99Å; S191-S193 PolarHBondContact O-N 2.93Å; S191-S193 WeakPolarHBondContact OG-CB 3.16Å; S191-S193 PolarHBondContact OG-OG 2.83Å
192R71.7Confident90.7Very high262 Ų26270.1 Ų70.199%0.98933%0.329SS*.  trans-7524.3165.8-65.4-169.6-178.61441.5111.7
193S79.2Confident90.8Very high74 Ų7468.5 Ų68.552%0.51733%0.325SS..PPolyproline II helixtrans-67.8151.3176.770.40000109S191S191-S193 PolarHBondContact O-N 2.93Å; S191-S193 WeakPolarHBondContact OG-CB 3.16Å; S191-S193 PolarHBondContact OG-OG 2.83Å
194K84.9Confident90.9Very high189 Ų18966.5 Ų66.582%0.82232%0.32SS*.PPolyproline II helixtrans-66.4136.6174.2-69.7-176.7178.6-179.40107.9
195P88Confident91Very high46 Ų4666.5 Ų66.530%0.29932%0.32SS..PPolyproline II helixtrans-60.2151.2170.226.1-33.5000110.7W185 V186 W187W185-P195 HydrophobicContact CE3-CB 4.01Å; W185-P195 HydrophobicContact CE3-CG 4.26Å; W185-P195 HydrophobicContact CZ3-CB 4.28Å; W185-P195 HydrophobicContact CZ3-CG 4.14Å; V186-P195 WeakPolarHBondContact O-CA 3.3Å; V186-P195 WeakPolarHBondContact O-CB 3.47Å; W187-P195 VanDerWaalsContact CD1-CB 3.41Å; W187-P195 HydrophobicContact CD2-CB 4.18Å; W187-P195 HydrophobicContact CG-CB 3.92Å; W187-P195 VanDerWaalsContact NE1-CB 3.29Å
196F92.6Very high91.2Very high59 Ų5968 Ų6826%0.25933%0.326SS..EExtended strand (participates in β ladder)trans-114.8169.8167.270.1-88.4000109.4V186 L198 L231 Q234V186-F196 HydrophobicContact CB-CD1 4.27Å; V186-F196 HydrophobicContact CB-CD2 4.39Å; V186-F196 HydrophobicContact CB-CE1 3.84Å; V186-F196 HydrophobicContact CB-CE2 3.96Å; V186-F196 HydrophobicContact CB-CZ 3.69Å; V186-F196 HydrophobicContact CG1-CE1 3.84Å; V186-F196 HydrophobicContact CG1-CE2 4.47Å; V186-F196 HydrophobicContact CG1-CZ 3.74Å; V186-F196 HydrophobicContact CG2-CD2 4.45Å; V186-F196 HydrophobicContact CG2-CE2 3.86Å; V186-F196 HydrophobicContact CG2-CZ 3.97Å; V186-F196 PolarHBondContact N-O 3.4Å; V186-F196 PolarHBondContact O-N 3.15Å; F196-L198 HydrophobicContact CD2-CD2 4.4Å; F196-L198 HydrophobicContact CE2-CD2 3.95Å; F196-L198 HydrophobicContact CE2-CG 4.21Å; F196-L231 HydrophobicContact CE2-CD2 4.27Å; F196-L231 HydrophobicContact CZ-CD2 3.72Å; F196-Q234 HydrophobicContact CD2-CG 4.23Å; F196-Q234 HydrophobicContact CE2-CB 4.4Å; F196-Q234 HydrophobicContact CE2-CG 3.81Å; F196-Q234 HydrophobicContact CZ-CG 4.2Å
197D93.9Very high91.3Very high27 Ų2768.1 Ų68.114%0.14433%0.328CS..EExtended strand (participates in β ladder)trans-135.8148.2179.878.5-76.8000112.7R183 I184 W185 R199R183-D197 IonicContact CZ-OD1 3.25Å; R183-D197 IonicContact CZ-OD2 3.63Å; R183-D197 IonicContact NE-OD1 3.04Å; R183-D197 IonicContact NE-OD2 2.72Å; R183-D197 PolarHBondContact NE-OD2 3.07Å; R183-D197 IonicContact NH2-OD1 2.64Å; R183-D197 PolarHBondContact NH2-OD1 2.78Å; R183-D197 IonicContact NH2-OD2 2.76Å; R183-D197 PolarHBondContact NH2-OD2 2.9Å; I184-D197 CarbonylContact O-C 3.6Å; I184-D197 WeakPolarHBondContact O-CA 3.28Å; W185-D197 HydrophobicContact CD2-CB 4Å; W185-D197 HydrophobicContact CE3-CB 3.87Å; W185-D197 HydrophobicContact CG-CB 4.47Å; W185-D197 HydrophobicContact CZ3-CB 4.26Å; D197-R199 VanDerWaalsContact CG-CZ 3.41Å; D197-R199 IonicContact OD1-CZ 3.94Å; D197-R199 IonicContact OD1-NH1 2.9Å; D197-R199 PolarHBondContact OD1-NH1 3Å; D197-R199 IonicContact OD1-NH2 3.87Å; D197-R199 PolarHBondContact OD1-NH2 3.36Å; D197-R199 WeakPolarHBondContact OD2-CG 3.18Å; D197-R199 IonicContact OD2-CZ 2.79Å; D197-R199 IonicContact OD2-NE 3.26Å; D197-R199 PolarHBondContact OD2-NE 2.92Å; D197-R199 IonicContact OD2-NH1 3.77Å; D197-R199 PolarHBondContact OD2-NH1 3.37Å; D197-R199 IonicContact OD2-NH2 2.72Å; D197-R199 PolarHBondContact OD2-NH2 2.83Å; D197-R199 VanDerWaalsContact OD2-NH2 3.17Å
198L96.9Very high91.6Very high3 Ų368 Ų682%0.01633%0.329CS..EExtended strand (participates in β ladder)trans-103.7134.4178.4-56.9169.8000109.5I184 V186 F196 I217 W229 Q234I184-L198 HydrophobicContact CB-CB 4.25Å; I184-L198 PolarHBondContact N-O 3.23Å; I184-L198 VanDerWaalsContact N-O 3.07Å; I184-L198 PolarHBondContact O-N 3.43Å; V186-L198 HydrophobicContact CG2-CD1 4.18Å; V186-L198 HydrophobicContact CG2-CG 4.39Å; F196-L198 HydrophobicContact CD2-CD2 4.4Å; F196-L198 HydrophobicContact CE2-CD2 3.95Å; F196-L198 HydrophobicContact CE2-CG 4.21Å; L198-I217 HydrophobicContact CD1-CD1 3.93Å; L198-W229 HydrophobicContact CB-CD2 4.29Å; L198-W229 HydrophobicContact CB-CE3 3.64Å; L198-W229 HydrophobicContact CB-CH2 4.23Å; L198-W229 HydrophobicContact CB-CZ3 3.62Å; L198-W229 HydrophobicContact CD1-CB 3.88Å; L198-W229 HydrophobicContact CD1-CD2 4.03Å; L198-W229 HydrophobicContact CD1-CE3 3.94Å; L198-W229 HydrophobicContact CD1-CG 4.02Å; L198-W229 HydrophobicContact CD2-CE3 4.36Å; L198-W229 HydrophobicContact CG-CE3 4.21Å; L198-Q234 VanDerWaalsContact CD2-C 3.42Å; L198-Q234 HydrophobicContact CD2-CB 4.08Å; L198-Q234 WeakPolarHBondContact CD2-O 3.46Å
199R95.9Very high92Very high153 Ų15366.2 Ų66.258%0.57732%0.322SS*.EExtended strand (participates in β ladder)trans-125.1127.9-176.1-64.3-179.8179.576.4-2.3110.7R183 D197R183-R199 HydrophobicContact CG-CG 4.25Å; D197-R199 VanDerWaalsContact CG-CZ 3.41Å; D197-R199 IonicContact OD1-CZ 3.94Å; D197-R199 IonicContact OD1-NH1 2.9Å; D197-R199 PolarHBondContact OD1-NH1 3Å; D197-R199 IonicContact OD1-NH2 3.87Å; D197-R199 PolarHBondContact OD1-NH2 3.36Å; D197-R199 WeakPolarHBondContact OD2-CG 3.18Å; D197-R199 IonicContact OD2-CZ 2.79Å; D197-R199 IonicContact OD2-NE 3.26Å; D197-R199 PolarHBondContact OD2-NE 2.92Å; D197-R199 IonicContact OD2-NH1 3.77Å; D197-R199 PolarHBondContact OD2-NH1 3.37Å; D197-R199 IonicContact OD2-NH2 2.72Å; D197-R199 PolarHBondContact OD2-NH2 2.83Å; D197-R199 VanDerWaalsContact OD2-NH2 3.17Å
200S95.3Very high92.6Very high53 Ų5365.1 Ų65.137%0.37131%0.314SS..  trans-175.8-33170.8-171.30000111.3K227S200-K227 WeakPolarHBondContact OG-CE 3.39Å; S200-K227 PolarHBondContact OG-NZ 3.42Å
201H98Very high93.2Very high12 Ų1262.2 Ų62.26%0.05630%0.303CS..  trans-62.6148175.6-81.6-58.8000111.7I205 S219 S221 D223 T225 K227 W229H201-I205 HydrophobicContact CB-CG1 4.41Å; H201-S219 PolarHBondContact CD2-OG 3.1Å; H201-S219 PolarHBondContact NE2-OG 2.85Å; H201-S221 WeakPolarHBondContact CE1-CB 3.47Å; H201-S221 WeakPolarHBondContact ND1-CB 3.22Å; H201-D223 WeakPolarHBondContact CA-OD2 3.4Å; H201-D223 WeakPolarHBondContact CB-OD2 3.27Å; H201-D223 IonicContact CE1-OD2 3.93Å; H201-D223 IonicContact CG-OD2 2.69Å; H201-D223 IonicContact ND1-OD1 3.19Å; H201-D223 IonicContact ND1-OD2 3.34Å; H201-D223 PolarHBondContact ND1-OD2 2.59Å; H201-T225 PolarHBondContact CE1-OG1 3.26Å; H201-T225 PolarHBondContact ND1-OG1 2.88Å; H201-K227 VanDerWaalsContact CE1-CD 3.48Å; H201-K227 WeakPolarHBondContact CE1-CD 3.48Å; H201-W229 AromaticContact CD2-CZ2 3.79Å
202T97.8Very high94Very high98 Ų9863.7 Ų63.760%0.60131%0.312SS*.SBendtrans-107.1-1.3-178.155.70000112.7K182 D223K182-T202 VanDerWaalsContact CD-O 3.27Å; K182-T202 WeakPolarHBondContact CD-O 3.27Å; K182-T202 WeakPolarHBondContact CE-O 3.38Å; K182-T202 PolarHBondContact NZ-O 2.67Å; T202-D223 PolarHBondContact N-OD2 2.87Å; T202-D223 WeakPolarHBondContact OG1-CB 3.36Å
203D98.2Very high95.2Very high64 Ų6454.7 Ų54.734%0.34228%0.283SS..SBendtrans-147.2-173.7174.2-155.8-13.3000111.3S221 S222 D223D203-S221 PolarHBondContact O-OG 2.83Å; D203-S222 VanDerWaalsContact CG-CB 3.42Å; D203-S222 WeakPolarHBondContact OD2-CB 2.95Å; D203-D223 HydrophobicContact CB-CB 3.98Å
204S98Very high95.9Very high18 Ų1851.7 Ų51.713%0.12626%0.264CS..  trans-59133.2-173.9-55.90000112.1G179 P180 R206 S221 S222G179-S204 WeakPolarHBondContact O-CA 3.47Å; P180-S204 WeakPolarHBondContact CA-OG 3.35Å; S204-R206 PolarHBondContact O-N 2.83Å; S204-S221 CarbonylContact O-C 3.51Å; S204-S221 WeakPolarHBondContact O-CA 3.46Å; S204-S221 PolarHBondContact O-OG 2.89Å; S204-S222 PolarHBondContact O-N 3.43Å
205I98.5Very high96.5Very high0 Ų048.1 Ų48.10%025%0.251CS..EExtended strand (participates in β ladder)trans-86.3116.8177.5-59.1139.2000108.9S165 G179 R183 I184 H201 L208S165-I205 PolarHBondContact OG-O 3.16Å; G179-I205 PolarHBondContact O-N 3.04Å; R183-I205 WeakPolarHBondContact O-CD1 3.35Å; I184-I205 HydrophobicContact CG1-CD1 3.54Å; I184-I205 HydrophobicContact CG1-CG1 4.18Å; I184-I205 HydrophobicContact CG1-CG2 4.39Å; H201-I205 HydrophobicContact CB-CG1 4.41Å; I205-L208 HydrophobicContact CG2-CD1 4.29Å; I205-L208 HydrophobicContact CG2-CD2 3.98Å; I205-L208 HydrophobicContact CG2-CG 3.95Å
206R98.5Very high96.9Very high68 Ų6848.3 Ų48.326%0.25725%0.247SC..EExtended strand (participates in β ladder)trans-110.2-19.6-169.1-68.5-65.2-61.6-89.2-9.4113.4S204 G220 V247 F248S204-R206 PolarHBondContact O-N 2.83Å; R206-G220 PolarHBondContact N-O 2.59Å; R206-V247 VanDerWaalsContact CB-O 3.31Å; R206-V247 WeakPolarHBondContact CB-O 3.31Å; R206-F248 HydrophobicContact CG-CD1 4.42Å
207A98.4Very high97.2Very high9 Ų945.5 Ų45.57%0.07424%0.235CC..EExtended strand (participates in β ladder)trans-141.6143.7176.700000111.1S219 G220 L250A207-S219 CarbonylContact O-C 3.59Å; A207-S219 VanDerWaalsContact O-CA 3.31Å; A207-S219 WeakPolarHBondContact O-CA 3.38Å; A207-G220 PolarHBondContact N-O 2.88Å; A207-G220 VanDerWaalsContact N-O 3.11Å; A207-G220 PolarHBondContact O-N 2.99Å; A207-L250 HydrophobicContact CB-CB 4.42Å; A207-L250 HydrophobicContact CB-CD2 3.81Å; A207-L250 HydrophobicContact CB-CG 3.75Å
208L98.5Very high97.4Very high21 Ų2144.2 Ų44.211%0.1123%0.228CC..EExtended strand (participates in β ladder)trans-141.8143.2179.8-75.4168.1000110.1S165 A167 V176 I184 I205 I217 I218S165-L208 WeakPolarHBondContact OG-CD1 3.5Å; A167-L208 HydrophobicContact CB-CB 3.91Å; V176-L208 HydrophobicContact CB-CD1 4.46Å; V176-L208 HydrophobicContact CG2-CB 4.13Å; V176-L208 HydrophobicContact CG2-CD1 4.02Å; V176-L208 HydrophobicContact CG2-CD2 4.4Å; V176-L208 HydrophobicContact CG2-CG 4.42Å; I184-L208 HydrophobicContact CD1-CD2 4.08Å; I184-L208 HydrophobicContact CG1-CD2 4.28Å; I184-L208 HydrophobicContact CG2-CD2 4.07Å; I205-L208 HydrophobicContact CG2-CD1 4.29Å; I205-L208 HydrophobicContact CG2-CD2 3.98Å; I205-L208 HydrophobicContact CG2-CG 3.95Å; L208-I217 HydrophobicContact CD2-CG2 3.94Å; L208-I218 CarbonylContact C-O 3.56Å; L208-I218 WeakPolarHBondContact CA-O 3.4Å
209A98.1Very high97.5Very high17 Ų1744 Ų4414%0.1423%0.227CC..EExtended strand (participates in β ladder)trans-138.1141.7167.100000109.5I217 I218 L250 V252 W256A209-I217 CarbonylContact O-C 3.59Å; A209-I217 WeakPolarHBondContact O-CA 3.13Å; A209-I217 WeakPolarHBondContact O-CG2 2.95Å; A209-I218 PolarHBondContact N-O 2.97Å; A209-I218 PolarHBondContact O-N 3.29Å; A209-L250 HydrophobicContact CB-CD1 3.51Å; A209-V252 HydrophobicContact CB-CG2 4Å; A209-W256 HydrophobicContact CB-CH2 4.21Å
210V98.1Very high97.6Very high13 Ų1336.8 Ų36.88%0.07920%0.2CC..EExtended strand (participates in β ladder)trans-113.1133.7176.5-171.80000108.3A167 N169 V174 V176 W256A167-V210 HydrophobicContact CB-CG2 3.92Å; N169-V210 HydrophobicContact CB-CB 4.43Å; N169-V210 HydrophobicContact CB-CG1 3.96Å; V174-V210 HydrophobicContact CB-CG1 4.34Å; V174-V210 HydrophobicContact CG1-CG1 4.18Å; V176-V210 HydrophobicContact CB-CG2 4.3Å; V176-V210 HydrophobicContact CG1-CG2 3.89Å; V176-V210 HydrophobicContact CG2-CG2 3.37Å; V210-W256 VanDerWaalsContact C-CH2 3.4Å
211R97.5Very high97.8Very high80 Ų8034.2 Ų34.230%0.30218%0.182SC..  trans-61.6141.9175.2-166.9170.6177.6-174-4.4109.7N213 G214 E216 W256R211-N213 WeakPolarHBondContact CB-OD1 3.42Å; R211-N213 WeakPolarHBondContact CD-OD1 3.46Å; R211-N213 WeakPolarHBondContact CG-OD1 3.45Å; R211-N213 PolarHBondContact O-N 2.99Å; R211-N213 VanDerWaalsContact O-N 3.08Å; R211-G214 WeakPolarHBondContact O-CA 3.41Å; R211-G214 PolarHBondContact O-N 3.34Å; R211-E216 HydrophobicContact CB-CB 4.04Å; R211-E216 WeakPolarHBondContact CB-O 3.45Å; R211-E216 WeakPolarHBondContact CD-OE2 3.15Å; R211-E216 IonicContact CZ-OE2 2.82Å; R211-E216 PolarHBondContact N-O 2.6Å; R211-E216 IonicContact NE-OE2 3.6Å; R211-E216 IonicContact NH1-OE1 2.81Å; R211-E216 IonicContact NH1-OE2 3.23Å; R211-E216 PolarHBondContact NH1-OE2 3.37Å; R211-W256 VanDerWaalsContact CA-CZ3 3.42Å; R211-W256 HydrophobicContact CB-CD2 4.04Å; R211-W256 HydrophobicContact CB-CE3 4.13Å; R211-W256 HydrophobicContact CB-CH2 3.8Å; R211-W256 HydrophobicContact CB-CZ2 3.64Å; R211-W256 HydrophobicContact CB-CZ3 4.04Å; R211-W256 HydrophobicContact CG-CD2 3.71Å; R211-W256 HydrophobicContact CG-CE3 3.95Å; R211-W256 HydrophobicContact CG-CG 4.08Å; R211-W256 HydrophobicContact CG-CH2 4.5Å; R211-W256 HydrophobicContact CG-CZ2 4.25Å; R211-W256 HydrophobicContact CG-CZ3 4.36Å
212P96.9Very high97.8Very high72 Ų7234.9 Ų34.947%0.46819%0.188SC..THydrogen-bonded Turntrans-54.7-33.2-175.9-31.236.7000115.2P170 G214P170-P212 HydrophobicContact CG-CB 4.29Å; P212-G214 VanDerWaalsContact C-N 3.26Å; P212-G214 PolarHBondContact O-N 3.49Å
213N95.8Very high97.8Very high72 Ų7232.1 Ų32.139%0.38517%0.169SC..THydrogen-bonded Turntrans-73.1-13.4175.565.9-1.1000114.1R211 E215R211-N213 WeakPolarHBondContact CB-OD1 3.42Å; R211-N213 WeakPolarHBondContact CD-OD1 3.46Å; R211-N213 WeakPolarHBondContact CG-OD1 3.45Å; R211-N213 PolarHBondContact O-N 2.99Å; R211-N213 VanDerWaalsContact O-N 3.08Å; N213-E215 HydrophobicContact CB-CG 4.35Å; N213-E215 PolarHBondContact ND2-OE2 3.31Å; N213-E215 PolarHBondContact OD1-N 2.93Å
214G95.2Very high97.8Very high12 Ų1229.3 Ų29.312%0.12416%0.156CC..SBendtrans76.222.9-178.300000114.3R211 P212 L231R211-G214 WeakPolarHBondContact O-CA 3.41Å; R211-G214 PolarHBondContact O-N 3.34Å; P212-G214 VanDerWaalsContact C-N 3.26Å; P212-G214 PolarHBondContact O-N 3.49Å; G214-L231 WeakPolarHBondContact O-CD1 2.97Å
215E96.6Very high97.8Very high114 Ų11429.2 Ų29.253%0.53316%0.155SC..SBendtrans-101.6-22.3-177.7-64.9176.9172.600113.8N213 L231N213-E215 HydrophobicContact CB-CG 4.35Å; N213-E215 PolarHBondContact ND2-OE2 3.31Å; N213-E215 PolarHBondContact OD1-N 2.93Å; E215-L231 WeakPolarHBondContact O-CB 3.01Å; E215-L231 PolarHBondContact O-N 3.1Å
216E97.2Very high97.8Very high49 Ų4929.2 Ų29.223%0.22916%0.155CC..EExtended strand (participates in β ladder)trans-134.3151-176.9-68.3175.8146.700112R211 W229 W256R211-E216 HydrophobicContact CB-CB 4.04Å; R211-E216 WeakPolarHBondContact CB-O 3.45Å; R211-E216 WeakPolarHBondContact CD-OE2 3.15Å; R211-E216 IonicContact CZ-OE2 2.82Å; R211-E216 PolarHBondContact N-O 2.6Å; R211-E216 IonicContact NE-OE2 3.6Å; R211-E216 IonicContact NH1-OE1 2.81Å; R211-E216 IonicContact NH1-OE2 3.23Å; R211-E216 PolarHBondContact NH1-OE2 3.37Å; E216-W229 CarbonylContact C-O 3.57Å; E216-W229 WeakPolarHBondContact CA-O 3.27Å; E216-W256 HydrophobicContact CB-CZ2 4.43Å; E216-W256 PolarHBondContact OE2-NE1 3.01Å
217I98.2Very high97.8Very high0 Ų026.7 Ų26.70%015%0.145CC..EExtended strand (participates in β ladder)trans-126.3144.6174.3-59.7160.7000108.2V176 V186 L198 L208 A209 I228 W229 L231V176-I217 HydrophobicContact CB-CD1 4.45Å; V176-I217 HydrophobicContact CG1-CD1 3.49Å; V176-I217 VanDerWaalsContact CG1-CD1 3.49Å; V176-I217 HydrophobicContact CG1-CG1 4.01Å; V186-I217 HydrophobicContact CG2-CD1 4.06Å; L198-I217 HydrophobicContact CD1-CD1 3.93Å; L208-I217 HydrophobicContact CD2-CG2 3.94Å; A209-I217 CarbonylContact O-C 3.59Å; A209-I217 WeakPolarHBondContact O-CA 3.13Å; A209-I217 WeakPolarHBondContact O-CG2 2.95Å; I217-I228 CarbonylContact O-C 3.49Å; I217-I228 WeakPolarHBondContact O-CA 3.39Å; I217-W229 HydrophobicContact CB-CB 4.18Å; I217-W229 HydrophobicContact CB-CG 4.46Å; I217-W229 PolarHBondContact N-O 3.27Å; I217-W229 PolarHBondContact O-N 2.8Å; I217-L231 HydrophobicContact CD1-CD1 3.99Å; I217-L231 HydrophobicContact CD1-CD2 3.52Å; I217-L231 HydrophobicContact CD1-CG 3.82Å; I217-L231 HydrophobicContact CG1-CD1 3.96Å; I217-L231 HydrophobicContact CG1-CD2 4.34Å; I217-L231 HydrophobicContact CG1-CG 4.1Å
218I98.5Very high97.8Very high0 Ų026.6 Ų26.60%014%0.144CC..EExtended strand (participates in β ladder)trans-117.4133.1165-60.2179000108.4L208 A209 I226 K227 I228 L250 V252 W256 V259 L273L208-I218 CarbonylContact C-O 3.56Å; L208-I218 WeakPolarHBondContact CA-O 3.4Å; A209-I218 PolarHBondContact N-O 2.97Å; A209-I218 PolarHBondContact O-N 3.29Å; I218-I226 HydrophobicContact CG2-CG2 3.5Å; I218-I226 VanDerWaalsContact CG2-CG2 3.5Å; I218-K227 CarbonylContact C-O 3.54Å; I218-K227 WeakPolarHBondContact CA-O 3.49Å; I218-I228 HydrophobicContact CG1-CG1 4.35Å; I218-L250 HydrophobicContact CG2-CD1 4.33Å; I218-L250 HydrophobicContact CG2-CD2 3.96Å; I218-V252 HydrophobicContact CD1-CG1 4.48Å; I218-V252 HydrophobicContact CD1-CG2 3.86Å; I218-W256 HydrophobicContact CD1-CH2 4.41Å; I218-W256 HydrophobicContact CD1-CZ2 3.74Å; I218-W256 HydrophobicContact CG1-CH2 4.43Å; I218-W256 HydrophobicContact CG1-CZ2 3.74Å; I218-V259 HydrophobicContact CG2-CG2 4.26Å; I218-L273 HydrophobicContact CD1-CD1 3.61Å; I218-L273 HydrophobicContact CD1-CD2 3.58Å; I218-L273 HydrophobicContact CD1-CG 4.28Å
219S98.6Very high97.8Very high0 Ų025.7 Ų25.70%014%0.139CC..EExtended strand (participates in β ladder)trans-126.5142178.959.30000111.9H201 A207 I226 K227 W229H201-S219 PolarHBondContact CD2-OG 3.1Å; H201-S219 PolarHBondContact NE2-OG 2.85Å; A207-S219 CarbonylContact O-C 3.59Å; A207-S219 VanDerWaalsContact O-CA 3.31Å; A207-S219 WeakPolarHBondContact O-CA 3.38Å; S219-I226 CarbonylContact O-C 3.48Å; S219-I226 WeakPolarHBondContact O-CA 3.37Å; S219-I226 WeakPolarHBondContact O-CG2 3.47Å; S219-K227 PolarHBondContact N-O 3.46Å; S219-K227 PolarHBondContact O-N 3.45Å; S219-W229 PolarHBondContact OG-NE1 3.49Å
220G98.5Very high97.8Very high0 Ų025.9 Ų25.90%014%0.139CC..EExtended strand (participates in β ladder)trans-114.6138.4170.400000110.1R206 A207R206-G220 PolarHBondContact N-O 2.59Å; A207-G220 PolarHBondContact N-O 2.88Å; A207-G220 VanDerWaalsContact N-O 3.11Å; A207-G220 PolarHBondContact O-N 2.99Å
221S98.6Very high97.6Very high0 Ų026.2 Ų26.20%014%0.14CC..EExtended strand (participates in β ladder)trans-130160.1-170.1172.30000112.9H201 D203 S204 D223 G224 T225 V247H201-S221 WeakPolarHBondContact CE1-CB 3.47Å; H201-S221 WeakPolarHBondContact ND1-CB 3.22Å; D203-S221 PolarHBondContact O-OG 2.83Å; S204-S221 CarbonylContact O-C 3.51Å; S204-S221 WeakPolarHBondContact O-CA 3.46Å; S204-S221 PolarHBondContact O-OG 2.89Å; S221-D223 VanDerWaalsContact CB-OD1 3.26Å; S221-D223 WeakPolarHBondContact CB-OD1 3.49Å; S221-D223 WeakPolarHBondContact CB-OD2 3.32Å; S221-D223 PolarHBondContact O-N 3.33Å; S221-D223 PolarHBondContact OG-N 3.48Å; S221-D223 PolarHBondContact OG-OD1 2.92Å; S221-D223 PolarHBondContact OG-OD2 3.26Å; S221-G224 PolarHBondContact O-N 3.49Å; S221-T225 PolarHBondContact N-O 2.9Å; S221-V247 PolarHBondContact O-N 2.98Å
222S98.6Very high97.5Very high26 Ų2626.1 Ų26.118%0.18216%0.164CC..THydrogen-bonded Turntrans-64.1-14169.4-70.80000114.8D203 S204 G224 S246D203-S222 VanDerWaalsContact CG-CB 3.42Å; D203-S222 WeakPolarHBondContact OD2-CB 2.95Å; S204-S222 PolarHBondContact O-N 3.43Å; S222-G224 PolarHBondContact O-N 2.58Å; S222-S246 WeakPolarHBondContact CA-OG 3.5Å; S222-S246 PolarHBondContact OG-OG 2.83Å
223D98.3Very high97.5Very high39 Ų3927.7 Ų27.721%0.20917%0.166CC..THydrogen-bonded Turntrans-74.50.8172.46232.3000114H201 T202 D203 S221 T225H201-D223 WeakPolarHBondContact CA-OD2 3.4Å; H201-D223 WeakPolarHBondContact CB-OD2 3.27Å; H201-D223 IonicContact CE1-OD2 3.93Å; H201-D223 IonicContact CG-OD2 2.69Å; H201-D223 IonicContact ND1-OD1 3.19Å; H201-D223 IonicContact ND1-OD2 3.34Å; H201-D223 PolarHBondContact ND1-OD2 2.59Å; T202-D223 PolarHBondContact N-OD2 2.87Å; T202-D223 WeakPolarHBondContact OG1-CB 3.36Å; D203-D223 HydrophobicContact CB-CB 3.98Å; S221-D223 VanDerWaalsContact CB-OD1 3.26Å; S221-D223 WeakPolarHBondContact CB-OD1 3.49Å; S221-D223 WeakPolarHBondContact CB-OD2 3.32Å; S221-D223 PolarHBondContact O-N 3.33Å; S221-D223 PolarHBondContact OG-N 3.48Å; S221-D223 PolarHBondContact OG-OD1 2.92Å; S221-D223 PolarHBondContact OG-OD2 3.26Å; D223-T225 VanDerWaalsContact C-N 3.27Å; D223-T225 PolarHBondContact O-N 3.23Å; D223-T225 WeakPolarHBondContact OD1-CA 3.41Å; D223-T225 VanDerWaalsContact OD1-CB 3.3Å; D223-T225 WeakPolarHBondContact OD1-CB 3.42Å; D223-T225 PolarHBondContact OD1-N 2.79Å; D223-T225 PolarHBondContact OD1-OG1 2.94Å
224G98Very high97.4Very high5 Ų529.7 Ų29.75%0.05217%0.173CC..SBendtrans79.74.6179.900000114.6S221 S222 E245S221-G224 PolarHBondContact O-N 3.49Å; S222-G224 PolarHBondContact O-N 2.58Å; G224-E245 VanDerWaalsContact CA-O 3.27Å; G224-E245 WeakPolarHBondContact CA-O 3.47Å
225T98.3Very high97.5Very high17 Ų1735.9 Ų35.910%0.10419%0.193CC..  trans-105.8151.3-179.874.30000112.6H201 S221 D223 T239 I240 R241H201-T225 PolarHBondContact CE1-OG1 3.26Å; H201-T225 PolarHBondContact ND1-OG1 2.88Å; S221-T225 PolarHBondContact N-O 2.9Å; D223-T225 VanDerWaalsContact C-N 3.27Å; D223-T225 PolarHBondContact O-N 3.23Å; D223-T225 WeakPolarHBondContact OD1-CA 3.41Å; D223-T225 VanDerWaalsContact OD1-CB 3.3Å; D223-T225 WeakPolarHBondContact OD1-CB 3.42Å; D223-T225 PolarHBondContact OD1-N 2.79Å; D223-T225 PolarHBondContact OD1-OG1 2.94Å; T225-T239 HydrophobicContact CG2-CG2 4.13Å; T225-I240 WeakPolarHBondContact CA-O 3.25Å; T225-R241 HydrophobicContact CG2-CG 4.12Å
226I98.5Very high97.5Very high0 Ų032 Ų320%018%0.178CC..EExtended strand (participates in β ladder)trans-110.1133165.9-60.3159.6000107.4I218 S219 T239 I240 V247 S261I218-I226 HydrophobicContact CG2-CG2 3.5Å; I218-I226 VanDerWaalsContact CG2-CG2 3.5Å; S219-I226 CarbonylContact O-C 3.48Å; S219-I226 WeakPolarHBondContact O-CA 3.37Å; S219-I226 WeakPolarHBondContact O-CG2 3.47Å; I226-T239 CarbonylContact O-C 3.32Å; I226-T239 WeakPolarHBondContact O-CA 3.39Å; I226-I240 HydrophobicContact CB-CB 4.1Å; I226-I240 HydrophobicContact CB-CD1 4.5Å; I226-I240 HydrophobicContact CG2-CD1 4.23Å; I226-I240 PolarHBondContact N-O 3.25Å; I226-I240 PolarHBondContact O-N 2.65Å; I226-V247 HydrophobicContact CD1-CG1 4.43Å; I226-V247 HydrophobicContact CG1-CG1 4.16Å; I226-V247 HydrophobicContact CG1-CG2 4.18Å; I226-S261 WeakPolarHBondContact CD1-OG 3.35Å
227K98.1Very high97.4Very high14 Ų1432.1 Ų32.16%0.06118%0.182CC..EExtended strand (participates in β ladder)trans-121.6140.8-178.7-71.3-178.7-178.1-79.30111.3S200 H201 I218 S219 W229 D238 T239S200-K227 WeakPolarHBondContact OG-CE 3.39Å; S200-K227 PolarHBondContact OG-NZ 3.42Å; H201-K227 VanDerWaalsContact CE1-CD 3.48Å; H201-K227 WeakPolarHBondContact CE1-CD 3.48Å; I218-K227 CarbonylContact C-O 3.54Å; I218-K227 WeakPolarHBondContact CA-O 3.49Å; S219-K227 PolarHBondContact N-O 3.46Å; S219-K227 PolarHBondContact O-N 3.45Å; K227-W229 HydrophobicContact CB-CZ2 3.85Å; K227-W229 HydrophobicContact CD-CH2 4.18Å; K227-W229 HydrophobicContact CD-CZ2 3.68Å; K227-W229 HydrophobicContact CG-CZ2 4.42Å; K227-W229 PolarHBondContact O-NE1 3.4Å; K227-D238 WeakPolarHBondContact CA-O 3.47Å; K227-T239 HydrophobicContact CG-CG2 4.19Å; K227-T239 PolarHBondContact NZ-OG1 2.9Å
228I97.9Very high97.3Very high8 Ų835.3 Ų35.34%0.04120%0.199CC..EExtended strand (participates in β ladder)trans-103.5136.6173-50178.8000107.5I217 I218 C236 T237 D238 I240 L273I217-I228 CarbonylContact O-C 3.49Å; I217-I228 WeakPolarHBondContact O-CA 3.39Å; I218-I228 HydrophobicContact CG1-CG1 4.35Å; I228-C236 CarbonylContact O-C 3.4Å; I228-C236 WeakPolarHBondContact O-CA 3.45Å; I228-T237 PolarHBondContact O-N 2.94Å; I228-T237 PolarHBondContact O-OG1 3.27Å; I228-D238 HydrophobicContact CB-CB 4.28Å; I228-D238 HydrophobicContact CD1-CB 4.02Å; I228-D238 HydrophobicContact CG1-CB 4.26Å; I228-D238 PolarHBondContact N-O 2.9Å; I228-I240 HydrophobicContact CD1-CD1 4.45Å; I228-L273 HydrophobicContact CD1-CD2 3.58Å; I228-L273 HydrophobicContact CG1-CD2 4.27Å
229W98.1Very high97.3Very high1 Ų137 Ų370%0.00421%0.21CC..EExtended strand (participates in β ladder)trans-128.7135.9-176.1-48.480.4000110.5I184 L198 H201 E216 I217 S219 K227 R235 C236I184-W229 HydrophobicContact CD1-CD2 4.25Å; I184-W229 VanDerWaalsContact CD1-CE2 3.48Å; I184-W229 HydrophobicContact CD1-CH2 4.42Å; I184-W229 HydrophobicContact CD1-CZ2 3.6Å; L198-W229 HydrophobicContact CB-CD2 4.29Å; L198-W229 HydrophobicContact CB-CE3 3.64Å; L198-W229 HydrophobicContact CB-CH2 4.23Å; L198-W229 HydrophobicContact CB-CZ3 3.62Å; L198-W229 HydrophobicContact CD1-CB 3.88Å; L198-W229 HydrophobicContact CD1-CD2 4.03Å; L198-W229 HydrophobicContact CD1-CE3 3.94Å; L198-W229 HydrophobicContact CD1-CG 4.02Å; L198-W229 HydrophobicContact CD2-CE3 4.36Å; L198-W229 HydrophobicContact CG-CE3 4.21Å; H201-W229 AromaticContact CD2-CZ2 3.79Å; E216-W229 CarbonylContact C-O 3.57Å; E216-W229 WeakPolarHBondContact CA-O 3.27Å; I217-W229 HydrophobicContact CB-CB 4.18Å; I217-W229 HydrophobicContact CB-CG 4.46Å; I217-W229 PolarHBondContact N-O 3.27Å; I217-W229 PolarHBondContact O-N 2.8Å; S219-W229 PolarHBondContact OG-NE1 3.49Å; K227-W229 HydrophobicContact CB-CZ2 3.85Å; K227-W229 HydrophobicContact CD-CH2 4.18Å; K227-W229 HydrophobicContact CD-CZ2 3.68Å; K227-W229 HydrophobicContact CG-CZ2 4.42Å; K227-W229 PolarHBondContact O-NE1 3.4Å; W229-R235 WeakPolarHBondContact CA-O 3.3Å; W229-C236 HydrophobicContact CD2-CB 4.29Å; W229-C236 HydrophobicContact CE3-CB 3.75Å; W229-C236 VanDerWaalsContact CE3-N 3.33Å; W229-C236 HydrophobicContact CH2-CB 4.27Å; W229-C236 HydrophobicContact CZ3-CB 3.73Å
230S97.4Very high97.2Very high22 Ų2237.1 Ų37.115%0.15421%0.21CC..EExtended strand (participates in β ladder)trans-92.2123.1167174.20000109.2M233 Q234 R235S230-M233 WeakPolarHBondContact OG-CG 3.44Å; S230-M233 PolarHBondContact OG-N 2.73Å; S230-Q234 WeakPolarHBondContact O-CA 3.32Å; S230-Q234 PolarHBondContact O-N 2.82Å; S230-R235 PolarHBondContact N-O 2.91Å; S230-R235 PolarHBondContact O-N 2.9Å
231L95.6Very high97.2Very high20 Ų2046 Ų4611%0.10524%0.244CC..THydrogen-bonded Turntrans-71.8-35.1176.9-78.9169.3000112.3V174 V186 F196 G214 E215 I217 Q234V174-L231 HydrophobicContact CG1-CD1 4.04Å; V186-L231 HydrophobicContact CB-CD2 4.45Å; V186-L231 HydrophobicContact CG1-CD2 3.77Å; V186-L231 HydrophobicContact CG2-CD2 3.98Å; F196-L231 HydrophobicContact CE2-CD2 4.27Å; F196-L231 HydrophobicContact CZ-CD2 3.72Å; G214-L231 WeakPolarHBondContact O-CD1 2.97Å; E215-L231 WeakPolarHBondContact O-CB 3.01Å; E215-L231 PolarHBondContact O-N 3.1Å; I217-L231 HydrophobicContact CD1-CD1 3.99Å; I217-L231 HydrophobicContact CD1-CD2 3.52Å; I217-L231 HydrophobicContact CD1-CG 3.82Å; I217-L231 HydrophobicContact CG1-CD1 3.96Å; I217-L231 HydrophobicContact CG1-CD2 4.34Å; I217-L231 HydrophobicContact CG1-CG 4.1Å; L231-Q234 WeakPolarHBondContact O-CG 3.34Å; L231-Q234 PolarHBondContact O-N 3.16Å
232G94.9Very high96.9Very high77 Ų7747.5 Ų47.579%0.79425%0.253SS*.THydrogen-bonded Turntrans-66.5-38.9175.500000112.8
233M95.7Very high96.9Very high105 Ų10546.9 Ų46.952%0.51725%0.247SC..THydrogen-bonded Turntrans-89.1-10.1178.2-54.3179.781.900113.6S230 R235S230-M233 WeakPolarHBondContact OG-CG 3.44Å; S230-M233 PolarHBondContact OG-N 2.73Å; M233-R235 HydrophobicContact CB-CG 3.92Å; M233-R235 VanDerWaalsContact CE-NH2 3.33Å; M233-R235 PolarHBondContact O-N 3.4Å
234Q95.2Very high96.8Very high114 Ų11449.7 Ų49.753%0.53327%0.27SS..THydrogen-bonded Turntrans49.740.2-175.4-58.7-175.4-12.700114.1F196 L198 S230 L231F196-Q234 HydrophobicContact CD2-CG 4.23Å; F196-Q234 HydrophobicContact CE2-CB 4.4Å; F196-Q234 HydrophobicContact CE2-CG 3.81Å; F196-Q234 HydrophobicContact CZ-CG 4.2Å; L198-Q234 VanDerWaalsContact CD2-C 3.42Å; L198-Q234 HydrophobicContact CD2-CB 4.08Å; L198-Q234 WeakPolarHBondContact CD2-O 3.46Å; S230-Q234 WeakPolarHBondContact O-CA 3.32Å; S230-Q234 PolarHBondContact O-N 2.82Å; L231-Q234 WeakPolarHBondContact O-CG 3.34Å; L231-Q234 PolarHBondContact O-N 3.16Å
235R96.3Very high96.8Very high143 Ų14352.9 Ų52.954%0.5428%0.284SS..EExtended strand (participates in β ladder)trans-143158.9-178.275.7-178.4-167177.95.7112.8W229 S230 M233 T237W229-R235 WeakPolarHBondContact CA-O 3.3Å; S230-R235 PolarHBondContact N-O 2.91Å; S230-R235 PolarHBondContact O-N 2.9Å; M233-R235 HydrophobicContact CB-CG 3.92Å; M233-R235 VanDerWaalsContact CE-NH2 3.33Å; M233-R235 PolarHBondContact O-N 3.4Å; R235-T237 PolarHBondContact O-N 3.08Å
236C97.2Very high96.8Very high31 Ų3152.6 Ų52.621%0.20928%0.282CS..EExtended strand (participates in β ladder)trans-67.3126.3166.6-1730000108.7I228 W229 D238I228-C236 CarbonylContact O-C 3.4Å; I228-C236 WeakPolarHBondContact O-CA 3.45Å; W229-C236 HydrophobicContact CD2-CB 4.29Å; W229-C236 HydrophobicContact CE3-CB 3.75Å; W229-C236 VanDerWaalsContact CE3-N 3.33Å; W229-C236 HydrophobicContact CH2-CB 4.27Å; W229-C236 HydrophobicContact CZ3-CB 3.73Å; C236-D238 PolarHBondContact SG-O 2.8Å
237T95.9Very high96.8Very high52 Ų5252.6 Ų52.632%0.31928%0.282SS..EExtended strand (participates in β ladder)trans-89.9-46.4174.560.50000110.6I228 R235I228-T237 PolarHBondContact O-N 2.94Å; I228-T237 PolarHBondContact O-OG1 3.27Å; R235-T237 PolarHBondContact O-N 3.08Å
238D96.1Very high96.9Very high67 Ų6753.5 Ų53.536%0.35829%0.286SS..EExtended strand (participates in β ladder)trans-138.8154.4-173.1-60.7-77.2000111.6K227 I228 C236 P276K227-D238 WeakPolarHBondContact CA-O 3.47Å; I228-D238 HydrophobicContact CB-CB 4.28Å; I228-D238 HydrophobicContact CD1-CB 4.02Å; I228-D238 HydrophobicContact CG1-CB 4.26Å; I228-D238 PolarHBondContact N-O 2.9Å; C236-D238 PolarHBondContact SG-O 2.8Å; D238-P276 HydrophobicContact CB-CG 4.19Å
239T97.2Very high96.9Very high37 Ų3753.4 Ų53.423%0.22729%0.286CS..EExtended strand (participates in β ladder)trans-132.8114.9175.5-60.60000109.7T225 I226 K227 R241T225-T239 HydrophobicContact CG2-CG2 4.13Å; I226-T239 CarbonylContact O-C 3.32Å; I226-T239 WeakPolarHBondContact O-CA 3.39Å; K227-T239 HydrophobicContact CG-CG2 4.19Å; K227-T239 PolarHBondContact NZ-OG1 2.9Å; T239-R241 HydrophobicContact CG2-CG 4.23Å
240I97.6Very high96.9Very high2 Ų253.6 Ų53.61%0.0129%0.287CS..EExtended strand (participates in β ladder)trans-90.6131.2176.4-62.9159.7000108.5T225 I226 I228 T242 V259 T271 L273 P276T225-I240 WeakPolarHBondContact CA-O 3.25Å; I226-I240 HydrophobicContact CB-CB 4.1Å; I226-I240 HydrophobicContact CB-CD1 4.5Å; I226-I240 HydrophobicContact CG2-CD1 4.23Å; I226-I240 PolarHBondContact N-O 3.25Å; I226-I240 PolarHBondContact O-N 2.65Å; I228-I240 HydrophobicContact CD1-CD1 4.45Å; I240-T242 HydrophobicContact CG2-CG2 3.54Å; I240-V259 HydrophobicContact CD1-CG1 4.1Å; I240-T271 HydrophobicContact CD1-CG2 3.76Å; I240-T271 HydrophobicContact CG1-CG2 4.06Å; I240-T271 HydrophobicContact CG2-CG2 3.86Å; I240-L273 HydrophobicContact CD1-CD2 4.3Å; I240-P276 HydrophobicContact CG1-CB 3.77Å
241R96.6Very high96.9Very high186 Ų18655.3 Ų55.370%0.70229%0.293SS*.  trans-125.165.1-177.5-64.6-174.317680.2-5.1111.2T225 T239T225-R241 HydrophobicContact CG2-CG 4.12Å; T239-R241 HydrophobicContact CG2-CG 4.23Å
242T94.3Very high97Very high31 Ų3155.5 Ų55.519%0.1929%0.294CS..  trans-98.7-29.1-177.348.80000113.1I240 S279I240-T242 HydrophobicContact CG2-CG2 3.54Å; T242-S279 VanDerWaalsContact CG2-CB 3.47Å; T242-S279 WeakPolarHBondContact CG2-OG 3.3Å
243H97.4Very high97Very high14 Ų1452.4 Ų52.47%0.06526%0.26CS..  trans-91.2141179.5-70.5-85.6000111E245 V247 S261 D265 W269H243-E245 WeakPolarHBondContact CB-O 3.28Å; H243-V247 HydrophobicContact CB-CG2 3.87Å; H243-S261 VanDerWaalsContact NE2-CB 3.32Å; H243-S261 WeakPolarHBondContact NE2-CB 3.23Å; H243-S261 PolarHBondContact NE2-OG 2.94Å; H243-D265 WeakPolarHBondContact CA-OD2 3.42Å; H243-D265 IonicContact CE1-OD1 3.19Å; H243-D265 IonicContact CE1-OD2 3.99Å; H243-D265 IonicContact CG-OD2 3.91Å; H243-D265 VanDerWaalsContact ND1-CG 3.29Å; H243-D265 IonicContact ND1-OD1 3.93Å; H243-D265 PolarHBondContact ND1-OD1 3.11Å; H243-D265 VanDerWaalsContact ND1-OD1 3.1Å; H243-D265 IonicContact ND1-OD2 3.85Å; H243-D265 PolarHBondContact ND1-OD2 3.34Å; H243-W269 AromaticContact CE1-CD1 3.4Å; H243-W269 VanDerWaalsContact CE1-CD1 3.4Å; H243-W269 AromaticContact ND1-CD1 3.77Å; H243-W269 AromaticContact NE2-CD1 3.64Å
244S96.8Very high96.9Very high98 Ų9854 Ų5469%0.68527%0.27SS*.SBendtrans-87-12.1173.155.40000113.1
245E98.1Very high96.8Very high72 Ų7253.6 Ų53.634%0.33627%0.272SS..SBendtrans-141.1-179.5-178.7-61.3-167.193.600111.4G224 H243 V247 K264 D265G224-E245 VanDerWaalsContact CA-O 3.27Å; G224-E245 WeakPolarHBondContact CA-O 3.47Å; H243-E245 WeakPolarHBondContact CB-O 3.28Å; E245-V247 PolarHBondContact O-N 2.92Å; E245-K264 HydrophobicContact CB-CB 3.9Å; E245-K264 HydrophobicContact CB-CD 4.36Å; E245-K264 HydrophobicContact CB-CG 4.39Å; E245-K264 WeakPolarHBondContact OE1-CD 3.17Å; E245-K264 WeakPolarHBondContact OE1-CE 3.39Å; E245-K264 IonicContact OE1-NZ 2.79Å; E245-K264 PolarHBondContact OE1-NZ 2.84Å; E245-D265 HydrophobicContact CB-CB 4.22Å; E245-D265 HydrophobicContact CG-CB 4.44Å
246S98.5Very high96.7Very high11 Ų1148 Ų488%0.07725%0.251CS..  trans-48.3127.8-178.1-179.40000114.4S222 F248 G263 K264S222-S246 WeakPolarHBondContact CA-OG 3.5Å; S222-S246 PolarHBondContact OG-OG 2.83Å; S246-F248 VanDerWaalsContact OG-CD1 3.27Å; S246-F248 WeakPolarHBondContact OG-CD1 3.41Å; S246-F248 WeakPolarHBondContact OG-CE1 3.19Å; S246-G263 WeakPolarHBondContact O-CA 3.43Å; S246-K264 PolarHBondContact O-N 3.36Å
247V98.7Very high96.6Very high0 Ų047.4 Ų47.40%025%0.247CC..EExtended strand (participates in β ladder)trans-87.5112.5174.3-175.20000108.8R206 S221 I226 H243 E245R206-V247 VanDerWaalsContact CB-O 3.31Å; R206-V247 WeakPolarHBondContact CB-O 3.31Å; S221-V247 PolarHBondContact O-N 2.98Å; I226-V247 HydrophobicContact CD1-CG1 4.43Å; I226-V247 HydrophobicContact CG1-CG1 4.16Å; I226-V247 HydrophobicContact CG1-CG2 4.18Å; H243-V247 HydrophobicContact CB-CG2 3.87Å; E245-V247 PolarHBondContact O-N 2.92Å
248F98.6Very high96.6Very high32 Ų3246.2 Ų46.214%0.1424%0.24CC..EExtended strand (participates in β ladder)trans-93.2-27.3-175.8-64.4-30.9000113.6R206 S246 A262 K264 P288 V289 L290R206-F248 HydrophobicContact CG-CD1 4.42Å; S246-F248 VanDerWaalsContact OG-CD1 3.27Å; S246-F248 WeakPolarHBondContact OG-CD1 3.41Å; S246-F248 WeakPolarHBondContact OG-CE1 3.19Å; F248-A262 PolarHBondContact N-O 3.42Å; F248-K264 HydrophobicContact CE2-CB 3.79Å; F248-K264 HydrophobicContact CE2-CG 4.39Å; F248-K264 HydrophobicContact CZ-CB 3.75Å; F248-K264 HydrophobicContact CZ-CD 4.47Å; F248-K264 HydrophobicContact CZ-CG 4.23Å; F248-P288 HydrophobicContact CE2-CB 4.24Å; F248-V289 WeakPolarHBondContact CD2-O 3.47Å; F248-L290 HydrophobicContact CD2-CD2 4.43Å
249T98.6Very high96.7Very high6 Ų643 Ų434%0.03722%0.223CC..EExtended strand (participates in β ladder)trans-147.1148.2-173.6-1780000110.6S261 A262 V289 L292T249-S261 WeakPolarHBondContact O-CA 3.47Å; T249-A262 HydrophobicContact CG2-CB 4.06Å; T249-A262 WeakPolarHBondContact CG2-O 3.36Å; T249-A262 PolarHBondContact N-O 2.62Å; T249-A262 PolarHBondContact O-N 3.19Å; T249-A262 VanDerWaalsContact O-N 3.09Å; T249-V289 HydrophobicContact CG2-CG1 4.17Å; T249-L292 HydrophobicContact CG2-CB 4.07Å; T249-L292 HydrophobicContact CG2-CD1 4.15Å; T249-L292 HydrophobicContact CG2-CG 3.68Å; T249-L292 PolarHBondContact OG1-N 3.34Å
250L98.3Very high96.8Very high6 Ų642 Ų423%0.03122%0.215CC..EExtended strand (participates in β ladder)trans-145.1155.3169.763.886.4000110.9A207 A209 I218 V252 V259 Y260A207-L250 HydrophobicContact CB-CB 4.42Å; A207-L250 HydrophobicContact CB-CD2 3.81Å; A207-L250 HydrophobicContact CB-CG 3.75Å; A209-L250 HydrophobicContact CB-CD1 3.51Å; I218-L250 HydrophobicContact CG2-CD1 4.33Å; I218-L250 HydrophobicContact CG2-CD2 3.96Å; L250-V252 HydrophobicContact CD1-CG2 4.37Å; L250-V259 HydrophobicContact CB-CG2 4.15Å; L250-Y260 CarbonylContact C-O 3.56Å; L250-Y260 WeakPolarHBondContact CA-O 3.36Å
251Q97.6Very high96.8Very high58 Ų5841.9 Ų41.927%0.27121%0.214SC..EExtended strand (participates in β ladder)trans-138.2149.6172.4-68.6-67.4-71.700108.1V259 Y260 L292 L294Q251-V259 CarbonylContact O-C 3.59Å; Q251-V259 WeakPolarHBondContact O-CA 3.45Å; Q251-Y260 PolarHBondContact N-O 3.33Å; Q251-Y260 PolarHBondContact O-N 3.33Å; Q251-L292 HydrophobicContact CG-CB 4.07Å; Q251-L292 WeakPolarHBondContact CG-O 3.45Å; Q251-L294 HydrophobicContact CB-CB 4Å; Q251-L294 HydrophobicContact CG-CB 4.36Å
252V97.5Very high96.9Very high23 Ų2333 Ų3314%0.13918%0.181CC..EExtended strand (participates in β ladder)trans-123.9140.9177.6-166.40000107.3A209 I218 L250 W256 T258 V259 L273A209-V252 HydrophobicContact CB-CG2 4Å; I218-V252 HydrophobicContact CD1-CG1 4.48Å; I218-V252 HydrophobicContact CD1-CG2 3.86Å; L250-V252 HydrophobicContact CD1-CG2 4.37Å; V252-W256 HydrophobicContact CB-CE3 3.98Å; V252-W256 HydrophobicContact CB-CZ3 3.96Å; V252-W256 HydrophobicContact CG1-CD2 3.81Å; V252-W256 HydrophobicContact CG1-CE3 3.62Å; V252-W256 HydrophobicContact CG1-CG 4.22Å; V252-W256 HydrophobicContact CG1-CZ3 4.08Å; V252-W256 HydrophobicContact CG2-CE3 4.43Å; V252-W256 HydrophobicContact CG2-CH2 4.19Å; V252-W256 HydrophobicContact CG2-CZ3 4.04Å; V252-T258 WeakPolarHBondContact CG1-O 3.24Å; V252-V259 HydrophobicContact CG2-CG2 4.3Å; V252-L273 HydrophobicContact CG1-CD1 3.79Å
253N95.2Very high97.1Very high12 Ų1231.5 Ų31.56%0.06417%0.172CC..  trans-69.2162.6174.762.5-6.6000112.4N255 W256 S257 T258 Y260 L294 E296N253-N255 VanDerWaalsContact C-N 3.27Å; N253-N255 PolarHBondContact ND2-OD1 2.72Å; N253-N255 PolarHBondContact O-N 3.08Å; N253-N255 PolarHBondContact OD1-OD1 2.84Å; N253-W256 PolarHBondContact O-N 3.26Å; N253-W256 PolarHBondContact OD1-N 3.19Å; N253-S257 PolarHBondContact ND2-OG 2.79Å; N253-S257 PolarHBondContact OD1-N 3.48Å; N253-T258 PolarHBondContact N-O 2.93Å; N253-T258 VanDerWaalsContact N-O 3.15Å; N253-T258 PolarHBondContact ND2-N 3.4Å; N253-T258 PolarHBondContact OD1-N 2.9Å; N253-T258 PolarHBondContact OD1-O 3.35Å; N253-Y260 HydrophobicContact CB-CE2 4.37Å; N253-L294 HydrophobicContact CB-CD2 4.04Å; N253-E296 WeakPolarHBondContact CA-OE1 3.38Å
254N92.9Very high97.1Very high138 Ų13835.7 Ų35.774%0.73819%0.19SC*.THydrogen-bonded Turntrans-60.6-31.8-172.3-74-47.6000114.2W256 E296N254-W256 VanDerWaalsContact C-N 3.29Å; N254-E296 PolarHBondContact N-OE1 2.77Å; N254-E296 PolarHBondContact ND2-OE1 3.45Å
255N93.3Very high97.2Very high106 Ų10631.5 Ų31.557%0.56716%0.16SC*.THydrogen-bonded Turntrans-83.8-2177.869.9-5.6000113.2N253 S257N253-N255 VanDerWaalsContact C-N 3.27Å; N253-N255 PolarHBondContact ND2-OD1 2.72Å; N253-N255 PolarHBondContact O-N 3.08Å; N253-N255 PolarHBondContact OD1-OD1 2.84Å; N255-S257 VanDerWaalsContact C-N 3.28Å; N255-S257 PolarHBondContact ND2-OG 2.78Å; N255-S257 VanDerWaalsContact ND2-OG 3.1Å; N255-S257 PolarHBondContact O-N 2.94Å; N255-S257 WeakPolarHBondContact OD1-CB 3.14Å; N255-S257 PolarHBondContact OD1-N 2.81Å; N255-S257 PolarHBondContact OD1-OG 3.43Å
256W95.4Very high97.1Very high25 Ų2532.9 Ų32.910%0.09516%0.162CC..SBendtrans58.635.3-177.6-154-94.3000113.7A209 V210 R211 E216 I218 V252 N253 N254 L273A209-W256 HydrophobicContact CB-CH2 4.21Å; V210-W256 VanDerWaalsContact C-CH2 3.4Å; R211-W256 VanDerWaalsContact CA-CZ3 3.42Å; R211-W256 HydrophobicContact CB-CD2 4.04Å; R211-W256 HydrophobicContact CB-CE3 4.13Å; R211-W256 HydrophobicContact CB-CH2 3.8Å; R211-W256 HydrophobicContact CB-CZ2 3.64Å; R211-W256 HydrophobicContact CB-CZ3 4.04Å; R211-W256 HydrophobicContact CG-CD2 3.71Å; R211-W256 HydrophobicContact CG-CE3 3.95Å; R211-W256 HydrophobicContact CG-CG 4.08Å; R211-W256 HydrophobicContact CG-CH2 4.5Å; R211-W256 HydrophobicContact CG-CZ2 4.25Å; R211-W256 HydrophobicContact CG-CZ3 4.36Å; E216-W256 HydrophobicContact CB-CZ2 4.43Å; E216-W256 PolarHBondContact OE2-NE1 3.01Å; I218-W256 HydrophobicContact CD1-CH2 4.41Å; I218-W256 HydrophobicContact CD1-CZ2 3.74Å; I218-W256 HydrophobicContact CG1-CH2 4.43Å; I218-W256 HydrophobicContact CG1-CZ2 3.74Å; V252-W256 HydrophobicContact CB-CE3 3.98Å; V252-W256 HydrophobicContact CB-CZ3 3.96Å; V252-W256 HydrophobicContact CG1-CD2 3.81Å; V252-W256 HydrophobicContact CG1-CE3 3.62Å; V252-W256 HydrophobicContact CG1-CG 4.22Å; V252-W256 HydrophobicContact CG1-CZ3 4.08Å; V252-W256 HydrophobicContact CG2-CE3 4.43Å; V252-W256 HydrophobicContact CG2-CH2 4.19Å; V252-W256 HydrophobicContact CG2-CZ3 4.04Å; N253-W256 PolarHBondContact O-N 3.26Å; N253-W256 PolarHBondContact OD1-N 3.19Å; N254-W256 VanDerWaalsContact C-N 3.29Å; W256-L273 HydrophobicContact CG-CD1 4.37Å; W256-L273 WeakPolarHBondContact O-CD1 3.27Å
257S94.7Very high97.1Very high20 Ų2035.7 Ų35.714%0.1417%0.173CC..  trans-100-23.7178.176.40000113.7N253 N255 L273N253-S257 PolarHBondContact ND2-OG 2.79Å; N253-S257 PolarHBondContact OD1-N 3.48Å; N255-S257 VanDerWaalsContact C-N 3.28Å; N255-S257 PolarHBondContact ND2-OG 2.78Å; N255-S257 VanDerWaalsContact ND2-OG 3.1Å; N255-S257 PolarHBondContact O-N 2.94Å; N255-S257 WeakPolarHBondContact OD1-CB 3.14Å; N255-S257 PolarHBondContact OD1-N 2.81Å; N255-S257 PolarHBondContact OD1-OG 3.43Å; S257-L273 PolarHBondContact O-N 3.35Å
258T96.2Very high97Very high27 Ų2735.7 Ų35.717%0.16617%0.173CC..EExtended strand (participates in β ladder)trans-139.9127-172.3-53.30000110.4V252 N253 Y260 A270 T271V252-T258 WeakPolarHBondContact CG1-O 3.24Å; N253-T258 PolarHBondContact N-O 2.93Å; N253-T258 VanDerWaalsContact N-O 3.15Å; N253-T258 PolarHBondContact ND2-N 3.4Å; N253-T258 PolarHBondContact OD1-N 2.9Å; N253-T258 PolarHBondContact OD1-O 3.35Å; T258-Y260 HydrophobicContact CG2-CE1 4.17Å; T258-Y260 HydrophobicContact CG2-CE2 4.22Å; T258-A270 HydrophobicContact CG2-CB 4.05Å; T258-T271 WeakPolarHBondContact CA-O 3.5Å
259V97.7Very high97Very high0 Ų036.4 Ų36.40%017%0.174CC..EExtended strand (participates in β ladder)trans-99.1132.2170.661.30000109.6I218 I240 L250 Q251 V252 A270 T271 L273I218-V259 HydrophobicContact CG2-CG2 4.26Å; I240-V259 HydrophobicContact CD1-CG1 4.1Å; L250-V259 HydrophobicContact CB-CG2 4.15Å; Q251-V259 CarbonylContact O-C 3.59Å; Q251-V259 WeakPolarHBondContact O-CA 3.45Å; V252-V259 HydrophobicContact CG2-CG2 4.3Å; V259-A270 CarbonylContact O-C 3.48Å; V259-A270 WeakPolarHBondContact O-CA 3.36Å; V259-T271 PolarHBondContact N-O 2.72Å; V259-T271 PolarHBondContact O-N 2.99Å; V259-L273 HydrophobicContact CB-CD1 4.49Å; V259-L273 HydrophobicContact CB-CD2 4.01Å; V259-L273 HydrophobicContact CB-CG 4.36Å; V259-L273 HydrophobicContact CG1-CD2 3.71Å; V259-L273 HydrophobicContact CG1-CG 4.31Å
260Y98.1Very high96.9Very high14 Ų1436.9 Ų36.96%0.05518%0.179CC..EExtended strand (participates in β ladder)trans-103.9128171.1-56.9-83.9000109.4L250 Q251 N253 T258 W269 A270 I282 L294 L303 I317L250-Y260 CarbonylContact C-O 3.56Å; L250-Y260 WeakPolarHBondContact CA-O 3.36Å; Q251-Y260 PolarHBondContact N-O 3.33Å; Q251-Y260 PolarHBondContact O-N 3.33Å; N253-Y260 HydrophobicContact CB-CE2 4.37Å; T258-Y260 HydrophobicContact CG2-CE1 4.17Å; T258-Y260 HydrophobicContact CG2-CE2 4.22Å; Y260-W269 CarbonylContact C-O 3.05Å; Y260-W269 WeakPolarHBondContact CA-O 3.36Å; Y260-A270 HydrophobicContact CD1-CB 3.67Å; Y260-A270 HydrophobicContact CE1-CB 3.59Å; Y260-I282 HydrophobicContact CD1-CD1 3.48Å; Y260-I282 VanDerWaalsContact CD1-CD1 3.48Å; Y260-I282 HydrophobicContact CE1-CD1 3.66Å; Y260-L294 HydrophobicContact CD2-CD1 4.21Å; Y260-L294 HydrophobicContact CD2-CD2 3.9Å; Y260-L294 HydrophobicContact CE2-CD1 3.84Å; Y260-L294 HydrophobicContact CE2-CD2 3.69Å; Y260-L294 HydrophobicContact CE2-CG 4.39Å; Y260-L303 HydrophobicContact CD1-CD1 3.99Å; Y260-L303 HydrophobicContact CD1-CD2 3.94Å; Y260-L303 HydrophobicContact CE1-CD1 4.08Å; Y260-L303 HydrophobicContact CG-CD1 4.25Å; Y260-L303 HydrophobicContact CG-CD2 3.82Å; Y260-I317 HydrophobicContact CE1-CD1 4.09Å; Y260-I317 HydrophobicContact CE1-CG1 4.32Å; Y260-I317 HydrophobicContact CE2-CD1 4.46Å; Y260-I317 WeakPolarHBondContact OH-CD1 3.33Å
261S98.5Very high96.8Very high0 Ų036.6 Ų36.60%018%0.178CC..EExtended strand (participates in β ladder)trans-136.9146.5-174.557.90000112.2I226 H243 T249 I268 W269I226-S261 WeakPolarHBondContact CD1-OG 3.35Å; H243-S261 VanDerWaalsContact NE2-CB 3.32Å; H243-S261 WeakPolarHBondContact NE2-CB 3.23Å; H243-S261 PolarHBondContact NE2-OG 2.94Å; T249-S261 WeakPolarHBondContact O-CA 3.47Å; S261-I268 WeakPolarHBondContact O-CA 3.49Å; S261-W269 PolarHBondContact N-O 2.8Å; S261-W269 PolarHBondContact O-N 3.29Å
262A98.4Very high96.7Very high0 Ų036.3 Ų36.30%018%0.178CC..EExtended strand (participates in β ladder)trans-153.6162.1175.800000111.2F248 T249 K267 I268 V289 L292F248-A262 PolarHBondContact N-O 3.42Å; T249-A262 HydrophobicContact CG2-CB 4.06Å; T249-A262 WeakPolarHBondContact CG2-O 3.36Å; T249-A262 PolarHBondContact N-O 2.62Å; T249-A262 PolarHBondContact O-N 3.19Å; T249-A262 VanDerWaalsContact O-N 3.09Å; A262-K267 WeakPolarHBondContact CA-O 3.2Å; A262-K267 WeakPolarHBondContact CB-O 3.44Å; A262-I268 HydrophobicContact CB-CG1 4.07Å; A262-V289 HydrophobicContact CB-CB 3.59Å; A262-V289 HydrophobicContact CB-CG1 3.65Å; A262-V289 HydrophobicContact CB-CG2 3.93Å; A262-L292 HydrophobicContact CB-CD1 3.69Å; A262-L292 HydrophobicContact CB-CD2 4.23Å; A262-L292 HydrophobicContact CB-CG 3.96Å
263G98.1Very high96.5Very high0 Ų036.1 Ų36.10%018%0.176CC..EExtended strand (participates in β ladder)trans-174.9-135.6178.700000113.7S246 D265 R266 P288 V289S246-G263 WeakPolarHBondContact O-CA 3.43Å; G263-D265 VanDerWaalsContact C-N 3.33Å; G263-D265 PolarHBondContact O-N 3.05Å; G263-R266 PolarHBondContact O-N 3.23Å; G263-P288 WeakPolarHBondContact O-CA 3.31Å; G263-V289 PolarHBondContact O-N 2.77Å
264K98.4Very high96.4Very high101 Ų10142.8 Ų42.844%0.43921%0.206SC..THydrogen-bonded Turntrans-66.6-33.9-171.6-167.3178.7175.2-133.80113.4E245 S246 F248 R266E245-K264 HydrophobicContact CB-CB 3.9Å; E245-K264 HydrophobicContact CB-CD 4.36Å; E245-K264 HydrophobicContact CB-CG 4.39Å; E245-K264 WeakPolarHBondContact OE1-CD 3.17Å; E245-K264 WeakPolarHBondContact OE1-CE 3.39Å; E245-K264 IonicContact OE1-NZ 2.79Å; E245-K264 PolarHBondContact OE1-NZ 2.84Å; S246-K264 PolarHBondContact O-N 3.36Å; F248-K264 HydrophobicContact CE2-CB 3.79Å; F248-K264 HydrophobicContact CE2-CG 4.39Å; F248-K264 HydrophobicContact CZ-CB 3.75Å; F248-K264 HydrophobicContact CZ-CD 4.47Å; F248-K264 HydrophobicContact CZ-CG 4.23Å; K264-R266 PolarHBondContact O-N 3.23Å; K264-R266 VanDerWaalsContact O-N 3.14Å
265D97.6Very high96.3Very high11 Ų1140.4 Ų40.46%0.05919%0.193CC..THydrogen-bonded Turntrans-72.3-0.2178.467.4-7000114.1H243 E245 G263 K267H243-D265 WeakPolarHBondContact CA-OD2 3.42Å; H243-D265 IonicContact CE1-OD1 3.19Å; H243-D265 IonicContact CE1-OD2 3.99Å; H243-D265 IonicContact CG-OD2 3.91Å; H243-D265 VanDerWaalsContact ND1-CG 3.29Å; H243-D265 IonicContact ND1-OD1 3.93Å; H243-D265 PolarHBondContact ND1-OD1 3.11Å; H243-D265 VanDerWaalsContact ND1-OD1 3.1Å; H243-D265 IonicContact ND1-OD2 3.85Å; H243-D265 PolarHBondContact ND1-OD2 3.34Å; E245-D265 HydrophobicContact CB-CB 4.22Å; E245-D265 HydrophobicContact CG-CB 4.44Å; G263-D265 VanDerWaalsContact C-N 3.33Å; G263-D265 PolarHBondContact O-N 3.05Å; D265-K267 PolarHBondContact O-N 3.08Å; D265-K267 PolarHBondContact OD1-N 2.84Å
266R97.9Very high95.8Very high101 Ų10136.9 Ų36.938%0.38118%0.177SC..  trans66.5-0.9176.6-42.5176.3-66.4-161.52.5115.2G263 K264 E284 E285 T286G263-R266 PolarHBondContact O-N 3.23Å; K264-R266 PolarHBondContact O-N 3.23Å; K264-R266 VanDerWaalsContact O-N 3.14Å; R266-E284 HydrophobicContact CB-CG 4.17Å; R266-E284 IonicContact CZ-OE1 3.23Å; R266-E284 IonicContact NE-OE1 3.14Å; R266-E284 PolarHBondContact NE-OE1 2.86Å; R266-E284 IonicContact NH2-OE1 3.39Å; R266-E284 PolarHBondContact NH2-OE1 2.55Å; R266-E284 WeakPolarHBondContact O-CA 3.45Å; R266-E285 WeakPolarHBondContact CB-O 2.99Å; R266-E285 PolarHBondContact O-N 2.89Å; R266-T286 WeakPolarHBondContact CD-O 3.36Å
267K97.4Very high95.5Very high70 Ų7039.2 Ų39.230%0.30421%0.208SC..EExtended strand (participates in β ladder)trans-88.6141.1-177.7-69.8177.4-176.21770110.6A262 D265 W269 L281 E284A262-K267 WeakPolarHBondContact CA-O 3.2Å; A262-K267 WeakPolarHBondContact CB-O 3.44Å; D265-K267 PolarHBondContact O-N 3.08Å; D265-K267 PolarHBondContact OD1-N 2.84Å; K267-W269 HydrophobicContact CD-CZ2 4.09Å; K267-L281 HydrophobicContact CB-CD1 3.75Å; K267-L281 HydrophobicContact CD-CD1 4.28Å; K267-L281 HydrophobicContact CG-CD1 4.01Å; K267-E284 HydrophobicContact CG-CG 4.35Å
268I97.4Very high95.3Very high0 Ų043.3 Ų43.30%023%0.225CC..EExtended strand (participates in β ladder)trans-107.3109.1174.3-55.1175.7000107.5S261 A262 I282 G283 E285 V289 L292 L303 W315S261-I268 WeakPolarHBondContact O-CA 3.49Å; A262-I268 HydrophobicContact CB-CG1 4.07Å; I268-I282 HydrophobicContact CB-CB 4.38Å; I268-I282 HydrophobicContact CG2-CB 4.17Å; I268-I282 HydrophobicContact CG2-CD1 4.18Å; I268-I282 PolarHBondContact O-N 2.75Å; I268-G283 PolarHBondContact N-O 2.75Å; I268-E285 HydrophobicContact CD1-CG 4.38Å; I268-V289 HydrophobicContact CG1-CG2 4.44Å; I268-L292 HydrophobicContact CD1-CD2 4.12Å; I268-L292 HydrophobicContact CG1-CD2 4.33Å; I268-L292 HydrophobicContact CG2-CD1 4.23Å; I268-L292 HydrophobicContact CG2-CD2 4.21Å; I268-L303 HydrophobicContact CG2-CD2 4.15Å; I268-W315 HydrophobicContact CD1-CD2 4.22Å; I268-W315 HydrophobicContact CD1-CG 4.08Å; I268-W315 HydrophobicContact CD1-CZ2 4.48Å
269W97.2Very high95.2Very high47 Ų4743.5 Ų43.518%0.17823%0.228CC..EExtended strand (participates in β ladder)trans-100.7148.8179.2-68.699.3000111.3H243 Y260 S261 K267 T280 L281H243-W269 AromaticContact CE1-CD1 3.4Å; H243-W269 VanDerWaalsContact CE1-CD1 3.4Å; H243-W269 AromaticContact ND1-CD1 3.77Å; H243-W269 AromaticContact NE2-CD1 3.64Å; Y260-W269 CarbonylContact C-O 3.05Å; Y260-W269 WeakPolarHBondContact CA-O 3.36Å; S261-W269 PolarHBondContact N-O 2.8Å; S261-W269 PolarHBondContact O-N 3.29Å; K267-W269 HydrophobicContact CD-CZ2 4.09Å; W269-T280 VanDerWaalsContact CE3-C 3.49Å; W269-L281 HydrophobicContact CD2-CD1 4.08Å; W269-L281 HydrophobicContact CE3-CB 3.96Å; W269-L281 HydrophobicContact CE3-CD1 4.36Å; W269-L281 HydrophobicContact CH2-CB 3.97Å; W269-L281 HydrophobicContact CH2-CD1 4.34Å; W269-L281 HydrophobicContact CZ2-CD1 4.06Å; W269-L281 HydrophobicContact CZ3-CB 3.66Å; W269-L281 HydrophobicContact CZ3-CD1 4.49Å
270A96.6Very high95Very high16 Ų1646.6 Ų46.613%0.13225%0.246CC..EExtended strand (participates in β ladder)trans-116.1116.8163.100000108.3T258 V259 Y260 S279 T280 I282T258-A270 HydrophobicContact CG2-CB 4.05Å; V259-A270 CarbonylContact O-C 3.48Å; V259-A270 WeakPolarHBondContact O-CA 3.36Å; Y260-A270 HydrophobicContact CD1-CB 3.67Å; Y260-A270 HydrophobicContact CE1-CB 3.59Å; A270-S279 CarbonylContact O-C 3.58Å; A270-S279 WeakPolarHBondContact O-CA 3.45Å; A270-T280 PolarHBondContact N-O 3.07Å; A270-T280 PolarHBondContact O-N 3.2Å; A270-I282 HydrophobicContact CB-CD1 3.94Å; A270-I282 HydrophobicContact CB-CG1 4.2Å
271T96.5Very high94.9Very high0 Ų048.3 Ų48.30%026%0.256CS..EExtended strand (participates in β ladder)trans-114.1132.4-179.5-58.20000110.1I240 T258 V259 S279I240-T271 HydrophobicContact CD1-CG2 3.76Å; I240-T271 HydrophobicContact CG1-CG2 4.06Å; I240-T271 HydrophobicContact CG2-CG2 3.86Å; T258-T271 WeakPolarHBondContact CA-O 3.5Å; V259-T271 PolarHBondContact N-O 2.72Å; V259-T271 PolarHBondContact O-N 2.99Å; T271-S279 WeakPolarHBondContact CB-OG 3.28Å; T271-S279 VanDerWaalsContact CG2-OG 3.25Å; T271-S279 WeakPolarHBondContact CG2-OG 3.43Å; T271-S279 WeakPolarHBondContact OG1-CB 3.46Å; T271-S279 PolarHBondContact OG1-OG 3.39Å
272D94.8Very high94.7Very high52 Ų5249.4 Ų49.428%0.27826%0.262SS..EExtended strand (participates in β ladder)trans-71.2126172.9-170.8-19.9000109.9H274 N275 P276 H278D272-H274 VanDerWaalsContact C-N 3.35Å; D272-H274 WeakPolarHBondContact OD1-CA 3.31Å; D272-H274 WeakPolarHBondContact OD1-CB 3.3Å; D272-H274 IonicContact OD1-CD2 3.74Å; D272-H274 IonicContact OD1-CG 2.73Å; D272-H274 PolarHBondContact OD1-N 3.01Å; D272-N275 HydrophobicContact CB-CB 4.42Å; D272-N275 CarbonylContact O-C 3.51Å; D272-N275 PolarHBondContact O-N 2.94Å; D272-N275 PolarHBondContact OD1-N 3.3Å; D272-P276 WeakPolarHBondContact O-CA 3.3Å; D272-H278 PolarHBondContact N-O 3.17Å; D272-H278 VanDerWaalsContact N-O 3.07Å
273L94.7Very high94.5Very high18 Ų1849.6 Ų49.69%0.09426%0.264CS..SBendtrans-77.4-22.1179.1-67.4172.4000112.6I218 I228 I240 V252 W256 S257 V259I218-L273 HydrophobicContact CD1-CD1 3.61Å; I218-L273 HydrophobicContact CD1-CD2 3.58Å; I218-L273 HydrophobicContact CD1-CG 4.28Å; I228-L273 HydrophobicContact CD1-CD2 3.58Å; I228-L273 HydrophobicContact CG1-CD2 4.27Å; I240-L273 HydrophobicContact CD1-CD2 4.3Å; V252-L273 HydrophobicContact CG1-CD1 3.79Å; W256-L273 HydrophobicContact CG-CD1 4.37Å; W256-L273 WeakPolarHBondContact O-CD1 3.27Å; S257-L273 PolarHBondContact O-N 3.35Å; V259-L273 HydrophobicContact CB-CD1 4.49Å; V259-L273 HydrophobicContact CB-CD2 4.01Å; V259-L273 HydrophobicContact CB-CG 4.36Å; V259-L273 HydrophobicContact CG1-CD2 3.71Å; V259-L273 HydrophobicContact CG1-CG 4.31Å
274H91.9Very high94.4Very high152 Ų15253.7 Ų53.770%0.70428%0.283SS*.SBendtrans-82.3-22.4172.4-59.6-55.2000112.4D272D272-H274 VanDerWaalsContact C-N 3.35Å; D272-H274 WeakPolarHBondContact OD1-CA 3.31Å; D272-H274 WeakPolarHBondContact OD1-CB 3.3Å; D272-H274 IonicContact OD1-CD2 3.74Å; D272-H274 IonicContact OD1-CG 2.73Å; D272-H274 PolarHBondContact OD1-N 3.01Å
275N90.9Very high94.3Very high88 Ų8849.6 Ų49.647%0.47127%0.266SS..SBendtrans-133.481.8171.6-1742.9000110.4D272 G277 H278D272-N275 HydrophobicContact CB-CB 4.42Å; D272-N275 CarbonylContact O-C 3.51Å; D272-N275 PolarHBondContact O-N 2.94Å; D272-N275 PolarHBondContact OD1-N 3.3Å; N275-G277 PolarHBondContact O-N 2.81Å; N275-H278 HydrophobicContact CB-CB 4.25Å; N275-H278 PolarHBondContact O-N 2.73Å
276P83.6Confident94.2Very high33 Ų3353.5 Ų53.521%0.21429%0.29CS..THydrogen-bonded Turntrans-55.9-17.6-176.3-28.736.5000115.4D238 I240 D272D238-P276 HydrophobicContact CB-CG 4.19Å; I240-P276 HydrophobicContact CG1-CB 3.77Å; D272-P276 WeakPolarHBondContact O-CA 3.3Å
277G88Confident94.1Very high74 Ų7450.9 Ų50.976%0.76328%0.284SS*.THydrogen-bonded Turntrans-80.2-16.1174.200000114.3N275N275-G277 PolarHBondContact O-N 2.81Å
278H91.6Very high94.2Very high106 Ų10649.2 Ų49.249%0.49128%0.28SS..  trans-96.8108.1-178.4-170.369.5000111.2D272 N275D272-H278 PolarHBondContact N-O 3.17Å; D272-H278 VanDerWaalsContact N-O 3.07Å; N275-H278 HydrophobicContact CB-CB 4.25Å; N275-H278 PolarHBondContact O-N 2.73Å
279S93.5Very high94.2Very high31 Ų3149.2 Ų49.222%0.21728%0.28CS..EExtended strand (participates in β ladder)trans-131.7133.1-179.3-600000111.3T242 A270 T271T242-S279 VanDerWaalsContact CG2-CB 3.47Å; T242-S279 WeakPolarHBondContact CG2-OG 3.3Å; A270-S279 CarbonylContact O-C 3.58Å; A270-S279 WeakPolarHBondContact O-CA 3.45Å; T271-S279 WeakPolarHBondContact CB-OG 3.28Å; T271-S279 VanDerWaalsContact CG2-OG 3.25Å; T271-S279 WeakPolarHBondContact CG2-OG 3.43Å; T271-S279 WeakPolarHBondContact OG1-CB 3.46Å; T271-S279 PolarHBondContact OG1-OG 3.39Å
280T94.2Very high94.3Very high64 Ų6448.2 Ų48.239%0.39328%0.278SS..EExtended strand (participates in β ladder)trans-112.3128.9180-60.10000109.3W269 A270W269-T280 VanDerWaalsContact CE3-C 3.49Å; A270-T280 PolarHBondContact N-O 3.07Å; A270-T280 PolarHBondContact O-N 3.2Å
281L94.8Very high94.4Very high50 Ų5049.7 Ų49.726%0.26228%0.282SS..EExtended strand (participates in β ladder)trans-73.5127.6173-17665.6000108.6K267 W269 G283 L425K267-L281 HydrophobicContact CB-CD1 3.75Å; K267-L281 HydrophobicContact CD-CD1 4.28Å; K267-L281 HydrophobicContact CG-CD1 4.01Å; W269-L281 HydrophobicContact CD2-CD1 4.08Å; W269-L281 HydrophobicContact CE3-CB 3.96Å; W269-L281 HydrophobicContact CE3-CD1 4.36Å; W269-L281 HydrophobicContact CH2-CB 3.97Å; W269-L281 HydrophobicContact CH2-CD1 4.34Å; W269-L281 HydrophobicContact CZ2-CD1 4.06Å; W269-L281 HydrophobicContact CZ3-CB 3.66Å; W269-L281 HydrophobicContact CZ3-CD1 4.49Å; L281-G283 WeakPolarHBondContact CD1-O 3.2Å; L281-L425 WeakPolarHBondContact O-CD2 3.49Å
282I94.5Very high94.5Very high23 Ų2349.8 Ų49.812%0.11828%0.282CS..EExtended strand (participates in β ladder)trans-86.1-41.9173.1-67.9171.9000110.2Y260 I268 A270 L303 W315Y260-I282 HydrophobicContact CD1-CD1 3.48Å; Y260-I282 VanDerWaalsContact CD1-CD1 3.48Å; Y260-I282 HydrophobicContact CE1-CD1 3.66Å; I268-I282 HydrophobicContact CB-CB 4.38Å; I268-I282 HydrophobicContact CG2-CB 4.17Å; I268-I282 HydrophobicContact CG2-CD1 4.18Å; I268-I282 PolarHBondContact O-N 2.75Å; A270-I282 HydrophobicContact CB-CD1 3.94Å; A270-I282 HydrophobicContact CB-CG1 4.2Å; I282-L303 HydrophobicContact CD1-CD1 4.37Å; I282-W315 HydrophobicContact CG2-CB 3.87Å; I282-W315 HydrophobicContact CG2-CG 4.49Å
283G94.7Very high94.6Very high5 Ų548.2 Ų48.25%0.05227%0.273CS..EExtended strand (participates in β ladder)trans-180175-175.700000112.6I268 L281I268-G283 PolarHBondContact N-O 2.75Å; L281-G283 WeakPolarHBondContact CD1-O 3.2Å
284E96.1Very high94.8Very high85 Ų8548.5 Ų48.540%0.39728%0.275SS..EExtended strand (participates in β ladder)trans-127.7128176.1-176173.5172.400109.1R266 K267 W315R266-E284 HydrophobicContact CB-CG 4.17Å; R266-E284 IonicContact CZ-OE1 3.23Å; R266-E284 IonicContact NE-OE1 3.14Å; R266-E284 PolarHBondContact NE-OE1 2.86Å; R266-E284 IonicContact NH2-OE1 3.39Å; R266-E284 PolarHBondContact NH2-OE1 2.55Å; R266-E284 WeakPolarHBondContact O-CA 3.45Å; K267-E284 HydrophobicContact CG-CG 4.35Å; E284-W315 WeakPolarHBondContact O-CH2 3.45Å
285E96.7Very high94.9Very high15 Ų1543 Ų437%0.0725%0.25CC..  trans-82.2162.3173-80.1-72.4-177.700111.5R266 I268 D287 V289 S305 T307 S313 W315R266-E285 WeakPolarHBondContact CB-O 2.99Å; R266-E285 PolarHBondContact O-N 2.89Å; I268-E285 HydrophobicContact CD1-CG 4.38Å; E285-D287 WeakPolarHBondContact CB-O 3.45Å; E285-D287 PolarHBondContact O-N 3.44Å; E285-V289 HydrophobicContact CB-CG2 3.94Å; E285-V289 HydrophobicContact CG-CG2 3.83Å; E285-S305 PolarHBondContact OE1-OG 3.03Å; E285-T307 HydrophobicContact CB-CG2 3.95Å; E285-T307 HydrophobicContact CG-CG2 3.79Å; E285-S313 WeakPolarHBondContact OE1-CB 3.43Å; E285-S313 PolarHBondContact OE1-OG 3.33Å; E285-S313 PolarHBondContact OE2-OG 3.14Å; E285-W315 HydrophobicContact CG-CZ2 4.09Å; E285-W315 PolarHBondContact OE1-NE1 3.22Å; E285-W315 VanDerWaalsContact OE1-NE1 3.14Å
286T95Very high95Very high94 Ų9442.1 Ų42.158%0.57724%0.242SC*.SBendtrans-70.1-25.4175.757.30000112.7R266R266-T286 WeakPolarHBondContact CD-O 3.36Å
287D97Very high95.1Very high45 Ų4541.7 Ų41.724%0.24124%0.244CC..SBendtrans-139.3155.2-167.5-73.6-85.7000110.5E285 V289 N309E285-D287 WeakPolarHBondContact CB-O 3.45Å; E285-D287 PolarHBondContact O-N 3.44Å; D287-V289 PolarHBondContact O-N 2.95Å; D287-N309 HydrophobicContact CB-CB 4.11Å; D287-N309 WeakPolarHBondContact OD2-CB 3.27Å; D287-N309 PolarHBondContact OD2-ND2 3.11Å
288P98.4Very high94.7Very high36 Ų3650.6 Ų50.623%0.23426%0.255CS..  trans-46.5129.7175.7-34.136.3000114.1F248 G263 T307 C308F248-P288 HydrophobicContact CE2-CB 4.24Å; G263-P288 WeakPolarHBondContact O-CA 3.31Å; P288-T307 WeakPolarHBondContact O-CA 3.43Å; P288-T307 VanDerWaalsContact O-CB 3.29Å; P288-T307 WeakPolarHBondContact O-CB 3.03Å; P288-C308 PolarHBondContact O-N 3.12Å
289V98.6Very high94.1Very high0 Ų051.6 Ų51.60%027%0.274CS..EExtended strand (participates in β ladder)trans-83.7118-177.4-1730000109.8F248 T249 A262 G263 I268 E285 D287 L292 A306 T307F248-V289 WeakPolarHBondContact CD2-O 3.47Å; T249-V289 HydrophobicContact CG2-CG1 4.17Å; A262-V289 HydrophobicContact CB-CB 3.59Å; A262-V289 HydrophobicContact CB-CG1 3.65Å; A262-V289 HydrophobicContact CB-CG2 3.93Å; G263-V289 PolarHBondContact O-N 2.77Å; I268-V289 HydrophobicContact CG1-CG2 4.44Å; E285-V289 HydrophobicContact CB-CG2 3.94Å; E285-V289 HydrophobicContact CG-CG2 3.83Å; D287-V289 PolarHBondContact O-N 2.95Å; V289-L292 HydrophobicContact CG1-CD2 4.02Å; V289-L292 HydrophobicContact CG1-CG 4.27Å; V289-A306 CarbonylContact C-O 3.58Å; V289-T307 HydrophobicContact CG2-CG2 4.32Å
290L98.5Very high93.8Very high26 Ų2654.7 Ų54.714%0.13629%0.285CS..EExtended strand (participates in β ladder)trans-88.7-35.9-178.2-61-179.8000112.7V26 R43 F248 A306 T307 C308V26-L290 WeakPolarHBondContact O-CD1 3.41Å; R43-L290 VanDerWaalsContact NH2-CD1 3.29Å; F248-L290 HydrophobicContact CD2-CD2 4.43Å; L290-A306 PolarHBondContact N-O 3.41Å; L290-T307 WeakPolarHBondContact CD1-O 3.49Å; L290-C308 HydrophobicContact CD1-CB 4.4Å
291K98.6Very high93.7Very high47 Ų4751.9 Ų51.920%0.20427%0.267CS..EExtended strand (participates in β ladder)trans-147.7137.5-179.2-162.286.3174.7-161.30111D72 A306D72-K291 IonicContact OD1-NZ 3.17Å; D72-K291 PolarHBondContact OD1-NZ 3.18Å; D72-K291 IonicContact OD2-NZ 2.88Å; K291-A306 HydrophobicContact CB-CB 4.33Å; K291-A306 PolarHBondContact N-O 2.8Å; K291-A306 PolarHBondContact O-N 2.77Å
292L98.4Very high93.7Very high1 Ų150.2 Ų50.21%0.00526%0.258CS..EExtended strand (participates in β ladder)trans-107.7146.9165.2-71.1176.2000109.6T249 Q251 A262 I268 V289 L303 W304T249-L292 HydrophobicContact CG2-CB 4.07Å; T249-L292 HydrophobicContact CG2-CD1 4.15Å; T249-L292 HydrophobicContact CG2-CG 3.68Å; T249-L292 PolarHBondContact OG1-N 3.34Å; Q251-L292 HydrophobicContact CG-CB 4.07Å; Q251-L292 WeakPolarHBondContact CG-O 3.45Å; A262-L292 HydrophobicContact CB-CD1 3.69Å; A262-L292 HydrophobicContact CB-CD2 4.23Å; A262-L292 HydrophobicContact CB-CG 3.96Å; I268-L292 HydrophobicContact CD1-CD2 4.12Å; I268-L292 HydrophobicContact CG1-CD2 4.33Å; I268-L292 HydrophobicContact CG2-CD1 4.23Å; I268-L292 HydrophobicContact CG2-CD2 4.21Å; V289-L292 HydrophobicContact CG1-CD2 4.02Å; V289-L292 HydrophobicContact CG1-CG 4.27Å; L292-L303 HydrophobicContact CD1-CD2 4.13Å; L292-L303 HydrophobicContact CD2-CD2 4.15Å; L292-W304 CarbonylContact C-O 3.57Å; L292-W304 WeakPolarHBondContact CA-O 3.4Å
293L98Very high93.8Very high19 Ų1949.1 Ų49.110%0.09925%0.253CS..EExtended strand (participates in β ladder)trans-136.1113.7172.517470.5000109.1L29 L38 L303 W304L29-L293 HydrophobicContact CB-CB 3.98Å; L29-L293 HydrophobicContact CB-CD2 3.89Å; L29-L293 HydrophobicContact CD1-CB 4.28Å; L38-L293 HydrophobicContact CD1-CD2 3.92Å; L293-L303 CarbonylContact O-C 3.49Å; L293-L303 WeakPolarHBondContact O-CA 3.19Å; L293-W304 HydrophobicContact CB-CB 4.24Å; L293-W304 PolarHBondContact N-O 2.89Å; L293-W304 PolarHBondContact O-N 3.05Å
294L97.4Very high94Very high24 Ų2448.9 Ų48.913%0.12625%0.25CS..EExtended strand (participates in β ladder)trans-85.5134.5178.9175.165.3000110.3Q251 N253 Y260 E296 L303 I317Q251-L294 HydrophobicContact CB-CB 4Å; Q251-L294 HydrophobicContact CG-CB 4.36Å; N253-L294 HydrophobicContact CB-CD2 4.04Å; Y260-L294 HydrophobicContact CD2-CD1 4.21Å; Y260-L294 HydrophobicContact CD2-CD2 3.9Å; Y260-L294 HydrophobicContact CE2-CD1 3.84Å; Y260-L294 HydrophobicContact CE2-CD2 3.69Å; Y260-L294 HydrophobicContact CE2-CG 4.39Å; L294-E296 HydrophobicContact CD1-CG 4.27Å; L294-E296 HydrophobicContact CD2-CG 4.08Å; L294-E296 HydrophobicContact CG-CG 4.08Å; L294-L303 HydrophobicContact CD1-CD1 3.57Å; L294-L303 HydrophobicContact CD1-CG 4.12Å; L294-I317 HydrophobicContact CD1-CD1 3.45Å; L294-I317 VanDerWaalsContact CD1-CD1 3.45Å
295H95.3Very high94.1Very high37 Ų3744.8 Ų44.817%0.17123%0.231CC..EExtended strand (participates in β ladder)trans-122122.416517769.7000109.9Y31 P33 S301 F302Y31-H295 HydrophobicContact CD1-CB 4.26Å; Y31-H295 AromaticContact CD1-ND1 3.83Å; Y31-H295 HydrophobicContact CE1-CB 4.49Å; Y31-H295 AromaticContact CE1-CG 3.9Å; Y31-H295 AromaticContact CE1-ND1 3.76Å; P33-H295 VanDerWaalsContact CB-CE1 3.48Å; P33-H295 WeakPolarHBondContact CB-CE1 3.38Å; H295-S301 WeakPolarHBondContact O-CA 3.3Å; H295-F302 HydrophobicContact CB-CD2 3.88Å; H295-F302 HydrophobicContact CB-CE1 4.49Å; H295-F302 HydrophobicContact CB-CE2 3.45Å; H295-F302 VanDerWaalsContact CB-CE2 3.45Å; H295-F302 HydrophobicContact CB-CZ 3.81Å; H295-F302 AromaticContact CD2-CE1 3.37Å; H295-F302 WeakPolarHBondContact CD2-CE1 3.45Å; H295-F302 AromaticContact CD2-CE2 3.84Å; H295-F302 AromaticContact CD2-CZ 3.22Å; H295-F302 WeakPolarHBondContact CD2-CZ 3.43Å; H295-F302 AromaticContact CG-CE2 3.85Å; H295-F302 AromaticContact CG-CZ 3.65Å; H295-F302 PolarHBondContact N-O 3.42Å; H295-F302 PolarHBondContact O-N 3.31Å
296E92.3Very high94.1Very high69 Ų6944.1 Ų44.132%0.32223%0.228SC..EExtended strand (participates in β ladder)trans-102.7100.4175-67.8-179.3-9600109.5N253 N254 L294N253-E296 WeakPolarHBondContact CA-OE1 3.38Å; N254-E296 PolarHBondContact N-OE1 2.77Å; N254-E296 PolarHBondContact ND2-OE1 3.45Å; L294-E296 HydrophobicContact CD1-CG 4.27Å; L294-E296 HydrophobicContact CD2-CG 4.08Å; L294-E296 HydrophobicContact CG-CG 4.08Å
297G86Confident94.3Very high24 Ų2439.7 Ų39.725%0.24720%0.201CC..  trans-92.5159.2174.800000111.7S299 Q300G297-S299 VanDerWaalsContact C-N 3.29Å; G297-S299 PolarHBondContact O-N 2.96Å; G297-Q300 VanDerWaalsContact CA-O 3.28Å; G297-Q300 WeakPolarHBondContact CA-O 3.42Å; G297-Q300 PolarHBondContact N-O 2.86Å
298R78.8Confident94.2Very high262 Ų26239.8 Ų39.899%0.98921%0.205SC*.SBendtrans-62.7-34.7177.1-67.5-177.5-179.9178.2-0.2113.4
299S79.5Confident94.1Very high127 Ų12740 Ų4089%0.88820%0.204SC*.SBendtrans-103.3-27.9-177.3-51.80000112.9G297G297-S299 VanDerWaalsContact C-N 3.29Å; G297-S299 PolarHBondContact O-N 2.96Å
300Q86.2Confident93.9Very high95 Ų9540.4 Ų40.444%0.44421%0.206SC..  trans-156.7130.1-171.2-166.5173.532.800109.6G297 L316G297-Q300 VanDerWaalsContact CA-O 3.28Å; G297-Q300 WeakPolarHBondContact CA-O 3.42Å; G297-Q300 PolarHBondContact N-O 2.86Å; Q300-L316 VanDerWaalsContact CD-CD1 3.44Å; Q300-L316 HydrophobicContact CG-CD1 3.68Å; Q300-L316 HydrophobicContact CG-CD2 4.39Å; Q300-L316 HydrophobicContact CG-CG 4.18Å
301S93.1Very high93.8Very high5 Ų541 Ų414%0.03521%0.209CC..EExtended strand (participates in β ladder)trans-106.7141.8173.9-59.90000109.2H295 I317H295-S301 WeakPolarHBondContact O-CA 3.3Å; S301-I317 PolarHBondContact O-N 3.01Å
302F95Very high93.8Very high15 Ų1538.8 Ų38.87%0.06620%0.2CC..EExtended strand (participates in β ladder)trans-147.8158.8-179.654.4-103.9000111.5Y31 H295 W304 R314 W315 L316Y31-F302 HydrophobicContact CE1-CE2 4.35Å; Y31-F302 AromaticContact CE1-CZ 4Å; Y31-F302 HydrophobicContact CE1-CZ 4Å; H295-F302 HydrophobicContact CB-CD2 3.88Å; H295-F302 HydrophobicContact CB-CE1 4.49Å; H295-F302 HydrophobicContact CB-CE2 3.45Å; H295-F302 VanDerWaalsContact CB-CE2 3.45Å; H295-F302 HydrophobicContact CB-CZ 3.81Å; H295-F302 AromaticContact CD2-CE1 3.37Å; H295-F302 WeakPolarHBondContact CD2-CE1 3.45Å; H295-F302 AromaticContact CD2-CE2 3.84Å; H295-F302 AromaticContact CD2-CZ 3.22Å; H295-F302 WeakPolarHBondContact CD2-CZ 3.43Å; H295-F302 AromaticContact CG-CE2 3.85Å; H295-F302 AromaticContact CG-CZ 3.65Å; H295-F302 PolarHBondContact N-O 3.42Å; H295-F302 PolarHBondContact O-N 3.31Å; F302-W304 AromaticContact CD2-CD1 3.97Å; F302-W304 AromaticContact CD2-NE1 3.8Å; F302-W304 AromaticContact CE2-CD1 3.78Å; F302-W304 AromaticContact CE2-NE1 3.33Å; F302-W304 VanDerWaalsContact CE2-NE1 3.33Å; F302-R314 HydrophobicContact CB-CG 3.89Å; F302-R314 HydrophobicContact CD2-CG 3.81Å; F302-R314 HydrophobicContact CG-CG 3.98Å; F302-W315 CarbonylContact C-O 3.56Å; F302-W315 WeakPolarHBondContact CA-O 3.03Å; F302-W315 VanDerWaalsContact CB-O 3.23Å; F302-W315 WeakPolarHBondContact CB-O 2.89Å; F302-L316 HydrophobicContact CB-CD1 4.3Å
303L96.7Very high93.7Very high0 Ų039 Ų390%020%0.201CC..EExtended strand (participates in β ladder)trans-112.7136.9172.2-83.278.7000110Y260 I268 I282 L292 L293 L294 R314 W315 I317Y260-L303 HydrophobicContact CD1-CD1 3.99Å; Y260-L303 HydrophobicContact CD1-CD2 3.94Å; Y260-L303 HydrophobicContact CE1-CD1 4.08Å; Y260-L303 HydrophobicContact CG-CD1 4.25Å; Y260-L303 HydrophobicContact CG-CD2 3.82Å; I268-L303 HydrophobicContact CG2-CD2 4.15Å; I282-L303 HydrophobicContact CD1-CD1 4.37Å; L292-L303 HydrophobicContact CD1-CD2 4.13Å; L292-L303 HydrophobicContact CD2-CD2 4.15Å; L293-L303 CarbonylContact O-C 3.49Å; L293-L303 WeakPolarHBondContact O-CA 3.19Å; L294-L303 HydrophobicContact CD1-CD1 3.57Å; L294-L303 HydrophobicContact CD1-CG 4.12Å; L303-R314 CarbonylContact O-C 3.43Å; L303-R314 VanDerWaalsContact O-CA 3.27Å; L303-R314 WeakPolarHBondContact O-CA 3.24Å; L303-W315 HydrophobicContact CB-CB 4.49Å; L303-W315 PolarHBondContact N-O 3.14Å; L303-W315 PolarHBondContact O-N 2.77Å; L303-I317 HydrophobicContact CD1-CD1 3.2Å; L303-I317 HydrophobicContact CD1-CG1 3.36Å
304W97.9Very high93.6Very high0 Ų039.8 Ų39.80%020%0.203CC..EExtended strand (participates in β ladder)trans-92.7140.8160.3-69.297.9000110.4L29 L38 T52 L292 L293 F302 V312 S313 R314 F431 I433L29-W304 HydrophobicContact CD1-CB 3.85Å; L38-W304 HydrophobicContact CD1-CD2 4.26Å; L38-W304 HydrophobicContact CD1-CG 4.07Å; L38-W304 HydrophobicContact CD2-CD2 3.92Å; L38-W304 HydrophobicContact CD2-CE3 3.85Å; L38-W304 HydrophobicContact CD2-CG 4.48Å; L38-W304 HydrophobicContact CD2-CH2 4.25Å; L38-W304 HydrophobicContact CD2-CZ2 4.33Å; L38-W304 HydrophobicContact CD2-CZ3 4.02Å; T52-W304 HydrophobicContact CG2-CH2 4.14Å; T52-W304 HydrophobicContact CG2-CZ2 3.53Å; L292-W304 CarbonylContact C-O 3.57Å; L292-W304 WeakPolarHBondContact CA-O 3.4Å; L293-W304 HydrophobicContact CB-CB 4.24Å; L293-W304 PolarHBondContact N-O 2.89Å; L293-W304 PolarHBondContact O-N 3.05Å; F302-W304 AromaticContact CD2-CD1 3.97Å; F302-W304 AromaticContact CD2-NE1 3.8Å; F302-W304 AromaticContact CE2-CD1 3.78Å; F302-W304 AromaticContact CE2-NE1 3.33Å; F302-W304 VanDerWaalsContact CE2-NE1 3.33Å; W304-V312 HydrophobicContact CE3-CG1 3.88Å; W304-V312 HydrophobicContact CZ3-CG1 4.35Å; W304-S313 CarbonylContact C-O 3.46Å; W304-S313 VanDerWaalsContact CA-O 3.3Å; W304-S313 WeakPolarHBondContact CA-O 3.38Å; W304-S313 VanDerWaalsContact CE3-O 3.3Å; W304-R314 HydrophobicContact CD2-CB 3.98Å; W304-R314 HydrophobicContact CD2-CG 4.18Å; W304-R314 HydrophobicContact CE3-CB 3.75Å; W304-R314 HydrophobicContact CE3-CG 4.46Å; W304-R314 HydrophobicContact CH2-CB 3.93Å; W304-R314 HydrophobicContact CZ2-CB 4.12Å; W304-R314 HydrophobicContact CZ2-CG 4.22Å; W304-R314 HydrophobicContact CZ3-CB 3.74Å; W304-F431 AromaticContact CH2-CD1 3.52Å; W304-F431 HydrophobicContact CH2-CD1 3.52Å; W304-F431 HydrophobicContact CH2-CE1 4.02Å; W304-F431 HydrophobicContact CH2-CG 4.38Å; W304-F431 AromaticContact CZ3-CD1 3.98Å; W304-F431 HydrophobicContact CZ3-CD1 3.98Å; W304-I433 HydrophobicContact CH2-CD1 4.29Å; W304-I433 HydrophobicContact CH2-CG1 4.48Å; W304-I433 HydrophobicContact CZ3-CD1 4.14Å; W304-I433 HydrophobicContact CZ3-CG1 4.29Å
305S98.3Very high93.5Very high0 Ų038.9 Ų38.90%020%0.198CC..EExtended strand (participates in β ladder)trans-124.4130.517652.40000110.3E285 V312 S313 W315E285-S305 PolarHBondContact OE1-OG 3.03Å; S305-V312 WeakPolarHBondContact O-CG1 3.28Å; S305-S313 PolarHBondContact N-O 2.85Å; S305-S313 PolarHBondContact O-N 3.36Å; S305-S313 VanDerWaalsContact O-N 3.08Å; S305-S313 PolarHBondContact OG-O 3.32Å; S305-W315 VanDerWaalsContact OG-CD1 3.31Å; S305-W315 PolarHBondContact OG-NE1 3.47Å
306A98.4Very high93.4Very high0 Ų039.4 Ų39.40%020%0.202CC..EExtended strand (participates in β ladder)trans-112.5137.8170.400000109.5V26 L29 V289 L290 K291V26-A306 HydrophobicContact CB-CB 3.74Å; V26-A306 HydrophobicContact CG1-CB 3.65Å; V26-A306 WeakPolarHBondContact O-CB 3.3Å; L29-A306 HydrophobicContact CD1-CB 3.69Å; L29-A306 HydrophobicContact CD2-CB 4.07Å; L29-A306 HydrophobicContact CG-CB 3.79Å; V289-A306 CarbonylContact C-O 3.58Å; L290-A306 PolarHBondContact N-O 3.41Å; K291-A306 HydrophobicContact CB-CB 4.33Å; K291-A306 PolarHBondContact N-O 2.8Å; K291-A306 PolarHBondContact O-N 2.77Å
307T97.9Very high93.3Very high2 Ų237 Ų371%0.01219%0.191CC..EExtended strand (participates in β ladder)trans-124.7-178.6-174.169.50000111.2G25 V26 E285 P288 V289 L290 N309G25-T307 WeakPolarHBondContact CA-O 3.4Å; V26-T307 PolarHBondContact N-O 3.49Å; V26-T307 VanDerWaalsContact N-O 3.1Å; E285-T307 HydrophobicContact CB-CG2 3.95Å; E285-T307 HydrophobicContact CG-CG2 3.79Å; P288-T307 WeakPolarHBondContact O-CA 3.43Å; P288-T307 VanDerWaalsContact O-CB 3.29Å; P288-T307 WeakPolarHBondContact O-CB 3.03Å; V289-T307 HydrophobicContact CG2-CG2 4.32Å; L290-T307 WeakPolarHBondContact CD1-O 3.49Å; T307-N309 PolarHBondContact O-N 2.92Å; T307-N309 WeakPolarHBondContact OG1-CB 3.45Å; T307-N309 PolarHBondContact OG1-N 2.91Å; T307-N309 VanDerWaalsContact OG1-N 3.11Å
308C95.8Very high93Very high47 Ų4741.7 Ų41.732%0.31821%0.205SC..SBendtrans-70.1-8168.860.10000113.9G25 P288 L290G25-C308 WeakPolarHBondContact CA-O 3.17Å; P288-C308 PolarHBondContact O-N 3.12Å; L290-C308 HydrophobicContact CD1-CB 4.4Å
309N94.9Very high92.3Very high41 Ų4135.5 Ų35.522%0.21919%0.186CC..SBendtrans-85.7170.5172-154.9-29000111.2G25 D287 T307G25-N309 WeakPolarHBondContact CA-O 3.43Å; D287-N309 HydrophobicContact CB-CB 4.11Å; D287-N309 WeakPolarHBondContact OD2-CB 3.27Å; D287-N309 PolarHBondContact OD2-ND2 3.11Å; T307-N309 PolarHBondContact O-N 2.92Å; T307-N309 WeakPolarHBondContact OG1-CB 3.45Å; T307-N309 PolarHBondContact OG1-N 2.91Å; T307-N309 VanDerWaalsContact OG1-N 3.11Å
310T96.1Very high90.7Very high7 Ų735.7 Ų35.74%0.04318%0.177CC..SBendtrans-79.2-18-177.360.60000113.9N22 G435 G436 P438N22-T310 WeakPolarHBondContact CB-O 3.33Å; N22-T310 PolarHBondContact ND2-O 3.03Å; N22-T310 WeakPolarHBondContact O-CB 3.33Å; N22-T310 WeakPolarHBondContact O-CG2 3.4Å; T310-G435 WeakPolarHBondContact O-CA 3.35Å; T310-G435 WeakPolarHBondContact OG1-CA 3.16Å; T310-G436 WeakPolarHBondContact CG2-O 3.5Å; T310-G436 PolarHBondContact OG1-O 3.48Å; T310-G436 VanDerWaalsContact OG1-O 3.06Å; T310-P438 HydrophobicContact CG2-CG 4.18Å
311N96.2Very high88.3Confident39 Ų3936.7 Ų36.721%0.20919%0.192CC..  trans-77.7151.5178.9-64.4-38.5000112.1V432 I433 K434 G435N311-V432 HydrophobicContact CB-CG1 4.14Å; N311-I433 WeakPolarHBondContact CA-O 3.43Å; N311-K434 WeakPolarHBondContact OD1-CA 3.47Å; N311-G435 PolarHBondContact OD1-N 3.46Å
312V97.5Very high85.4Confident0 Ų042.6 Ų42.60%023%0.228CC..EExtended strand (participates in β ladder)trans-126.9126.2170178.90000108.3V26 L29 L38 T40 W304 S305 V432 I433V26-V312 HydrophobicContact CB-CG2 4.16Å; V26-V312 HydrophobicContact CG1-CG2 4.3Å; V26-V312 HydrophobicContact CG2-CG2 3.78Å; L29-V312 HydrophobicContact CD1-CG1 4.39Å; L29-V312 HydrophobicContact CD2-CG1 3.96Å; L38-V312 HydrophobicContact CD2-CG1 4.09Å; T40-V312 HydrophobicContact CG2-CG2 4.1Å; W304-V312 HydrophobicContact CE3-CG1 3.88Å; W304-V312 HydrophobicContact CZ3-CG1 4.35Å; S305-V312 WeakPolarHBondContact O-CG1 3.28Å; V312-V432 WeakPolarHBondContact O-CA 3.44Å; V312-I433 HydrophobicContact CB-CB 4.36Å; V312-I433 PolarHBondContact N-O 3.06Å; V312-I433 VanDerWaalsContact N-O 3.14Å; V312-I433 PolarHBondContact O-N 3.11Å
313S96.9Very high82.3Confident5 Ų545 Ų454%0.03526%0.257CS..EExtended strand (participates in β ladder)trans-112.4151.4-171.6-46.70000111.9E285 W304 S305 F431E285-S313 WeakPolarHBondContact OE1-CB 3.43Å; E285-S313 PolarHBondContact OE1-OG 3.33Å; E285-S313 PolarHBondContact OE2-OG 3.14Å; W304-S313 CarbonylContact C-O 3.46Å; W304-S313 VanDerWaalsContact CA-O 3.3Å; W304-S313 WeakPolarHBondContact CA-O 3.38Å; W304-S313 VanDerWaalsContact CE3-O 3.3Å; S305-S313 PolarHBondContact N-O 2.85Å; S305-S313 PolarHBondContact O-N 3.36Å; S305-S313 VanDerWaalsContact O-N 3.08Å; S305-S313 PolarHBondContact OG-O 3.32Å; S313-F431 CarbonylContact C-O 3.58Å; S313-F431 WeakPolarHBondContact CA-O 3.06Å
314R96.1Very high78.9Confident36 Ų3652.9 Ų52.914%0.13630%0.296CS..EExtended strand (participates in β ladder)trans-113.6132.1171.3-170.1173.467.6-1641.3110F302 L303 W304 P429 D430 F431F302-R314 HydrophobicContact CB-CG 3.89Å; F302-R314 HydrophobicContact CD2-CG 3.81Å; F302-R314 HydrophobicContact CG-CG 3.98Å; L303-R314 CarbonylContact O-C 3.43Å; L303-R314 VanDerWaalsContact O-CA 3.27Å; L303-R314 WeakPolarHBondContact O-CA 3.24Å; W304-R314 HydrophobicContact CD2-CB 3.98Å; W304-R314 HydrophobicContact CD2-CG 4.18Å; W304-R314 HydrophobicContact CE3-CB 3.75Å; W304-R314 HydrophobicContact CE3-CG 4.46Å; W304-R314 HydrophobicContact CH2-CB 3.93Å; W304-R314 HydrophobicContact CZ2-CB 4.12Å; W304-R314 HydrophobicContact CZ2-CG 4.22Å; W304-R314 HydrophobicContact CZ3-CB 3.74Å; R314-P429 CarbonylContact O-C 3.55Å; R314-P429 WeakPolarHBondContact O-CA 3.47Å; R314-P429 VanDerWaalsContact O-CB 3.29Å; R314-P429 WeakPolarHBondContact O-CB 3.38Å; R314-D430 IonicContact CZ-OD2 3.49Å; R314-D430 VanDerWaalsContact CZ-OD2 3.26Å; R314-D430 IonicContact NE-OD2 2.73Å; R314-D430 PolarHBondContact NE-OD2 3.32Å; R314-D430 IonicContact NH2-OD2 2.75Å; R314-D430 PolarHBondContact NH2-OD2 3.47Å; R314-D430 PolarHBondContact O-N 3.2Å; R314-F431 HydrophobicContact CB-CB 3.89Å; R314-F431 PolarHBondContact N-O 2.8Å; R314-F431 PolarHBondContact O-N 2.77Å
315W95.8Very high75.5Confident5 Ų558.4 Ų58.42%0.01933%0.334CS..EExtended strand (participates in β ladder)trans-117.7133.3-179.1-60.489.1000110I268 I282 E284 E285 F302 L303 S305 P429I268-W315 HydrophobicContact CD1-CD2 4.22Å; I268-W315 HydrophobicContact CD1-CG 4.08Å; I268-W315 HydrophobicContact CD1-CZ2 4.48Å; I282-W315 HydrophobicContact CG2-CB 3.87Å; I282-W315 HydrophobicContact CG2-CG 4.49Å; E284-W315 WeakPolarHBondContact O-CH2 3.45Å; E285-W315 HydrophobicContact CG-CZ2 4.09Å; E285-W315 PolarHBondContact OE1-NE1 3.22Å; E285-W315 VanDerWaalsContact OE1-NE1 3.14Å; F302-W315 CarbonylContact C-O 3.56Å; F302-W315 WeakPolarHBondContact CA-O 3.03Å; F302-W315 VanDerWaalsContact CB-O 3.23Å; F302-W315 WeakPolarHBondContact CB-O 2.89Å; L303-W315 HydrophobicContact CB-CB 4.49Å; L303-W315 PolarHBondContact N-O 3.14Å; L303-W315 PolarHBondContact O-N 2.77Å; S305-W315 VanDerWaalsContact OG-CD1 3.31Å; S305-W315 PolarHBondContact OG-NE1 3.47Å; W315-P429 HydrophobicContact CD2-CB 4.2Å; W315-P429 HydrophobicContact CE3-CB 4.4Å; W315-P429 HydrophobicContact CH2-CB 4.38Å; W315-P429 HydrophobicContact CZ2-CB 4.16Å; W315-P429 HydrophobicContact CZ2-CG 4.43Å; W315-P429 HydrophobicContact CZ3-CB 4.48Å
316L92.7Very high72Confident48 Ų4863.3 Ų63.325%0.25137%0.368SS..EExtended strand (participates in β ladder)trans-84.8132.6-180-145.676.4000111.5Q300 F302 K318Q300-L316 VanDerWaalsContact CD-CD1 3.44Å; Q300-L316 HydrophobicContact CG-CD1 3.68Å; Q300-L316 HydrophobicContact CG-CD2 4.39Å; Q300-L316 HydrophobicContact CG-CG 4.18Å; F302-L316 HydrophobicContact CB-CD1 4.3Å; L316-K318 PolarHBondContact O-N 2.76Å
317I90Very high68.5Low20 Ų2074.1 Ų74.110%0.10341%0.408CS..EExtended strand (participates in β ladder)trans-88.5108.7170-55.3164.5000107.6Y260 L294 S301 L303 H319Y260-I317 HydrophobicContact CE1-CD1 4.09Å; Y260-I317 HydrophobicContact CE1-CG1 4.32Å; Y260-I317 HydrophobicContact CE2-CD1 4.46Å; Y260-I317 WeakPolarHBondContact OH-CD1 3.33Å; L294-I317 HydrophobicContact CD1-CD1 3.45Å; L294-I317 VanDerWaalsContact CD1-CD1 3.45Å; S301-I317 PolarHBondContact O-N 3.01Å; L303-I317 HydrophobicContact CD1-CD1 3.2Å; L303-I317 HydrophobicContact CD1-CG1 3.36Å; I317-H319 PolarHBondContact O-N 2.87Å
318K79.9Confident65Low122 Ų12279 Ų7953%0.5344%0.443SS..  trans-76.5109.7171.4-63.4-177.4-176.4-178.80108.4L316 N320L316-K318 PolarHBondContact O-N 2.76Å; K318-N320 PolarHBondContact O-N 2.97Å
319H63.7Low61.4Low131 Ų13183.4 Ų83.461%0.60646%0.461SS*.  trans-72.7113.8162.4-70.6-72.1000107.4I317 P321I317-H319 PolarHBondContact O-N 2.87Å; H319-P321 WeakPolarHBondContact O-CD 3.29Å
320N45.9Very low58.2Low131 Ų13187.7 Ų87.770%0.70149%0.489SS*.  trans-62.6119.9163.9-93.5-9.1000107.4K318 T322K318-N320 PolarHBondContact O-N 2.97Å; N320-T322 PolarHBondContact O-N 2.91Å; N320-T322 VanDerWaalsContact O-N 3.07Å
321P36Very low54.7Low116 Ų11693.3 Ų93.375%0.75352%0.519SS*.SBendtrans-66.4-6.8177.2-18.632.4000113.2H319 G323H319-P321 WeakPolarHBondContact O-CD 3.29Å; P321-G323 PolarHBondContact O-N 2.78Å
322T31.7Very low51.2Low129 Ų12998.4 Ų98.479%0.79155%0.546SS*.THydrogen-bonded Turntrans-78.854.817558.90000111.4N320N320-T322 PolarHBondContact O-N 2.91Å; N320-T322 VanDerWaalsContact O-N 3.07Å
323G30Very low47.7Very low65 Ų65106.7 Ų106.767%0.6759%0.585SS**THydrogen-bonded Turntrans-132-1.4171.400000112.7P321 C325P321-G323 PolarHBondContact O-N 2.78Å; G323-C325 PolarHBondContact O-N 2.81Å
324M26.1Very low44.1Very low166 Ų166115 Ų11582%0.81862%0.623SS**  trans-69.776.4156.2-67.2-114.470.900107.2S326M324-S326 PolarHBondContact O-N 3.25Å
325C25.2Very low40.8Very low117 Ų117123.6 Ų123.679%0.79166%0.657SS**  trans-63.883.6164.3-168.50000106.3G323 R327G323-C325 PolarHBondContact O-N 2.81Å; C325-R327 VanDerWaalsContact C-N 3.3Å; C325-R327 PolarHBondContact O-N 2.72Å
326S26.2Very low37.2Very low102 Ų102127.9 Ų127.971%0.71369%0.688SS**  trans-59.3104.5159.7-51.90000104.1M324 S328M324-S326 PolarHBondContact O-N 3.25Å; S326-S328 PolarHBondContact O-N 3Å
327R23.2Very low33.7Very low228 Ų228136.1 Ų136.186%0.8672%0.717SS**  trans-64.384.2-177.8-148.1179.1-168.5170.81.4108C325 I329C325-R327 VanDerWaalsContact C-N 3.3Å; C325-R327 PolarHBondContact O-N 2.72Å; R327-I329 PolarHBondContact O-N 3.4Å
328S24.3Very low30.5Very low105 Ų105143 Ų14373%0.73475%0.748SS**  trans-8498.6163.454.60000107S326 V330S326-S328 PolarHBondContact O-N 3Å; S328-V330 PolarHBondContact O-N 2.93Å
329I22Very low27.6Very low138 Ų138142.1 Ų142.171%0.70876%0.757SS**  trans-59.2112.7165.9-64.7162.9000107R327R327-I329 PolarHBondContact O-N 3.4Å
330V27.4Very low25.7Very low132 Ų132144.2 Ų144.280%0.877%0.767SS**  trans-147.2132.3150.7-123.20000108S328S328-V330 PolarHBondContact O-N 2.93Å
331D22.3Very low24.4Very low125 Ų125145.2 Ų145.267%0.66877%0.773SS**  trans-76.6166.4-162.1-60.3-63.3000114.7
332D22.8Very low24Very low145 Ų145147.5 Ų147.578%0.77578%0.779SS**  trans62112.5148.1-62.6-31.7000119.2
333E24.2Very low23.6Very low175 Ų175146.5 Ų146.582%0.81877%0.773SS**  -167.5135103.2-101.2177.9-174.900112
334Q20.1Very low23.2Very low179 Ų179150.4 Ų150.484%0.83678%0.778SS**  trans-68.6133.3178.2-63.3165-5.600110.6
335Y27.5Very low23.3Very low217 Ų217151.8 Ų151.885%0.85179%0.785SS**  trans-132.6126150.9-87.2-82.2000110.7
336S19.9Very low23.3Very low95 Ų95153.4 Ų153.466%0.66479%0.786SS**  trans-76.4152.2-166.654.70000114.1
337Y19.5Very low23Very low220 Ų220156.7 Ų156.786%0.86379%0.789SS**  trans-51.1128.9163.3-86.4-100.9000112.8
338H22.9Very low23Very low165 Ų165152 Ų15276%0.76479%0.786SS**  trans-112.998.9150.9-87.9-72.6000108.8
339S19.7Very low23.1Very low103 Ų103151.8 Ų151.872%0.7279%0.785SS**  trans-77.4113.8155520000108
340E22.4Very low23.3Very low175 Ų175152.3 Ų152.382%0.81879%0.788SS**  trans-124.2121.4158.1-80.2-170.8165.300109.3
341N20.1Very low23Very low153 Ų153152.4 Ų152.482%0.81878%0.784SS**  trans-58135.9170.3-62.6-48.4000109.5
342N26.2Very low23.2Very low164 Ų164155.6 Ų155.688%0.87779%0.792SS**  trans-135.5133.1145.1-111.2-21.4000110.6
343T23.4Very low23.1Very low108 Ų108157.6 Ų157.666%0.66379%0.794SS**  trans-71.1150.6-165.640.10000114.5
344D21.4Very low23.2Very low147 Ų147156.2 Ų156.279%0.78679%0.791SS**  trans40.5110.1135.4-56.7-29000118.7
345M28.7Very low23.3Very low195 Ų195153.4 Ų153.496%0.96179%0.788SS**  trans-131123.5148-93.5-75.6-152.700108.9
346D24Very low23.2Very low151 Ų151151.3 Ų151.381%0.80779%0.788SS**  trans-62.5154.4-166.2-83.6-52.2000116.5
347H21.9Very low23.5Very low170 Ų170151.5 Ų151.579%0.78779%0.789SS**  trans-47.9140.8155.3-76.1-86.2000112.5
348T23.1Very low23.7Very low129 Ų129151 Ų15179%0.79179%0.792SS**  -179.8118.9122.5290000112.9
349S25Very low23.6Very low101 Ų101147.9 Ų147.971%0.70679%0.787SS**  trans57.2122.9133.664.80000121.3
350I26.2Very low23.8Very low149 Ų149148.3 Ų148.376%0.76479%0.79SS**  177.3123.996.8-84.3161.7000109.2
351D21.3Very low23.8Very low135 Ų135147.3 Ų147.372%0.72279%0.786SS**  trans-57.5130.7164.3-73.9-57.8000112.4
352K27.9Very low24.4Very low191 Ų191150.2 Ų150.283%0.8379%0.791SS**  trans-139.397.7146-81.5-169.5179.2171.70110I354K352-I354 PolarHBondContact O-N 2.9Å
353F20.4Very low24.3Very low187 Ų187148.4 Ų148.482%0.8279%0.786SS**  trans-59.5123.6161.4-85.9-99.5000110.3
354I25.5Very low24.3Very low147 Ų147148.6 Ų148.675%0.75479%0.791SS**  trans-130.9113.6154.6-60178.7000106.6K352 M356K352-I354 PolarHBondContact O-N 2.9Å; I354-M356 PolarHBondContact O-N 2.98Å
355P23Very low24.4Very low120 Ų120148.9 Ų148.978%0.77979%0.793SS**  trans-75.5112.7177.128.7-28.9000109.2S357P355-S357 PolarHBondContact O-N 3.22Å; P355-S357 VanDerWaalsContact O-N 3.16Å
356M25.4Very low24.2Very low172 Ų172144.9 Ų144.985%0.84778%0.784SS**  trans-71.5107.4174.4-113.2-174.7-84.400109.7I354I354-M356 PolarHBondContact O-N 2.98Å
357S25Very low24.2Very low100 Ų100145 Ų14570%0.69978%0.783SS**  trans-59.9135.2165.749.80000110.9P355 C359P355-S357 PolarHBondContact O-N 3.22Å; P355-S357 VanDerWaalsContact O-N 3.16Å; S357-C359 PolarHBondContact O-N 2.84Å
358K23.2Very low24.3Very low210 Ų210142.3 Ų142.391%0.91378%0.781SS**  trans-8.186.3166-76.1177.9171.4-1800114.6S360K358-S360 PolarHBondContact O-N 3Å; K358-S360 VanDerWaalsContact O-N 3.07Å
359C22.4Very low24.3Very low98 Ų98142.6 Ų142.666%0.66278%0.782SS**  trans-77.292.9169.6-790000109.3S357 E361S357-C359 PolarHBondContact O-N 2.84Å; C359-E361 VanDerWaalsContact C-N 3.3Å; C359-E361 PolarHBondContact O-N 2.98Å
360S22.8Very low24.2Very low113 Ų113143 Ų14379%0.7979%0.785SS**  trans-83.974.615558.10000108.6K358K358-S360 PolarHBondContact O-N 3Å; K358-S360 VanDerWaalsContact O-N 3.07Å
361E23.9Very low24Very low154 Ų154143.3 Ų143.372%0.7279%0.788SS**  trans-136.189.1172.3-80.8-170.6163.800109.9C359C359-E361 VanDerWaalsContact C-N 3.3Å; C359-E361 PolarHBondContact O-N 2.98Å
362F31.7Very low24.1Very low213 Ų213142.6 Ų142.693%0.93479%0.79SS**  trans-152.257.5144.1-77.8-69.4000107.3
363V25Very low23.8Very low127 Ų127139 Ų13977%0.7779%0.789SS**SBendtrans-86123.9149.9-179.30000104.2N365V363-N365 PolarHBondContact O-N 2.7Å
364S22.7Very low23.9Very low111 Ų111138.1 Ų138.178%0.77679%0.793SS**  trans-47.9101.2-178.5480000111.8
365N22.7Very low23.9Very low154 Ų154135 Ų13582%0.82479%0.79SS**  trans-89.4129.3157.3-85.5-16.4000107.9V363V363-N365 PolarHBondContact O-N 2.7Å
366S25Very low23.9Very low111 Ų111137.4 Ų137.478%0.77679%0.79SS**  trans-36.7140.2176.638.80000114.7
367I23.9Very low23.8Very low152 Ų152137 Ų13778%0.77979%0.791SS**  trans-39124.9173.6-59.7162.5000111.2V369I367-V369 PolarHBondContact O-N 3.19Å
368P23.6Very low23.6Very low114 Ų114138.6 Ų138.674%0.7479%0.792SS**  trans-73.5121.6168.528.8-28.8000108.9S370P368-S370 PolarHBondContact O-N 3.08Å
369V23.1Very low23.6Very low136 Ų136134.5 Ų134.582%0.82478%0.78SS**  trans-63.7103.8168.2176.10000107.8I367 L371I367-V369 PolarHBondContact O-N 3.19Å; V369-L371 PolarHBondContact O-N 3.35Å
370S24Very low23.7Very low109 Ų109137.5 Ų137.576%0.76279%0.789SS**  trans-74.5113.7171.546.90000109.8P368P368-S370 PolarHBondContact O-N 3.08Å
371L21.6Very low23.6Very low156 Ų156139.7 Ų139.782%0.81779%0.792SS**  trans-63.7150.1162.8-91.3117.4000110.5V369 S373V369-L371 PolarHBondContact O-N 3.35Å; L371-S373 PolarHBondContact O-N 2.84Å
372P23.4Very low23.8Very low120 Ų120137.9 Ų137.978%0.77980%0.797SS**  trans-70.6124-170.6-9.925.7000111.3N374P372-N374 PolarHBondContact O-N 3.31Å
373S22.6Very low23.4Very low116 Ų116132.4 Ų132.481%0.81179%0.785SS**  trans-73.4115.3166.549.60000109.7L371 A375L371-S373 PolarHBondContact O-N 2.84Å; S373-A375 PolarHBondContact O-N 2.79Å
374N22.2Very low23.5Very low167 Ų167133.3 Ų133.389%0.89379%0.785SS**  trans-56.4120166.8-89-18.4000109.8P372P372-N374 PolarHBondContact O-N 3.31Å
375A24.8Very low23.6Very low83 Ų83131.8 Ų131.869%0.68678%0.779SS**  trans-70.5137.4169.700000110.3S373S373-A375 PolarHBondContact O-N 2.79Å
376H23Very low23.6Very low169 Ų169132.5 Ų132.578%0.78278%0.782SS**  trans34.1122.2143.5-69.1-69.5000118.8
377N23.9Very low23.4Very low165 Ų165131.1 Ų131.188%0.88277%0.773SS**  -158.9116.1113.8-93.7-20.8000110.8
378N20.6Very low23.4Very low132 Ų132130.8 Ų130.871%0.70677%0.773SS**  trans-98.3144.8162.7-109.921.8000107.5
379D22.7Very low23.4Very low124 Ų124130 Ų13066%0.66377%0.766SS**  trans68.5101.8150.2-48.7-28000117.8
380N24.5Very low23.4Very low161 Ų161132.7 Ų132.786%0.86177%0.767SS**  -176.6136.390.8-93.8-40.8000113.4
381N21.1Very low23.3Very low160 Ų160131.5 Ų131.586%0.85676%0.759SS**  trans-59.8129.4161.5-74.6-39.6000110.9
382S27.2Very low23.4Very low116 Ų116132.3 Ų132.381%0.81176%0.758SS**  -169.3134.1125.853.30000109.9
383S24.5Very low23.4Very low98 Ų98133.5 Ų133.569%0.68576%0.757SS**  trans-58.3155.6177.548.60000115.2
384D26.8Very low24.1Very low145 Ų145132.3 Ų132.378%0.77575%0.747SS**  trans130.192.8144.6-65.3-19.2000110
385A23.6Very low24.1Very low79 Ų79130.8 Ų130.865%0.65374%0.739SS**  72.2106.578.900000112.7
386L22.8Very low24.1Very low169 Ų169134.8 Ų134.889%0.88574%0.743SS**  trans68.2143.8150.6-54.9169.2000115.2
387S20.9Very low24.1Very low83 Ų83131.1 Ų131.158%0.5874%0.736SS**  cis-175172-6.141.90000103.2
388D24.9Very low24.2Very low144 Ų144128.6 Ų128.677%0.7773%0.729SS**  trans85.1135.6160.8-54.8-24000117.3
389V22.7Very low24.1Very low99 Ų99130 Ų13060%0.674%0.735SS**  cis170.7131.4-17.6133.30000103.7
390F23Very low24.1Very low191 Ų191129 Ų12984%0.83874%0.739SS**  trans60.2153.9166.9-61.1-46.8000117.7
391S21.8Very low23.9Very low85 Ų85129 Ų12959%0.59474%0.735SS**  cis176159-12.8-88.60000105.3
392H25.1Very low23.8Very low173 Ų173127.3 Ų127.380%0.80173%0.726SS**  trans88.297.1162-66-53.6000119.9
393D22.3Very low23.6Very low144 Ų144127.8 Ų127.877%0.7772%0.72SS**  28.715896.8-91.5-13000119.3
394P37Very low23.4Very low91 Ų91129.3 Ų129.359%0.59172%0.72SS**  -138.9-169.8-51.833-10.6000111
395D22.3Very low23.2Very low135 Ų135128.8 Ų128.872%0.72272%0.717SS**  trans88.7135.2146.8-68.7-24.4000122.9
396H25.9Very low23Very low167 Ų167131 Ų13177%0.77372%0.718SS**  trans9196.2151.2-73.9-57.2000120.6
397S22.1Very low23Very low92 Ų92129 Ų12964%0.64371%0.709SS**  -12.6151.7121.661.40000115.5
398P27.2Very low23Very low113 Ų113131.3 Ų131.373%0.73471%0.714SS**  cis-153.8163.948.738.3-15.7000118.6
399L18.9Very low22.9Very low160 Ų160131.1 Ų131.184%0.83871%0.713SS**  trans4.4132.9138-61.3159.4000118.6
400S20.8Very low22.8Very low105 Ų105132.9 Ų132.973%0.73472%0.719SS**  130.7143.5115.369.90000116.3
401M20.5Very low22.8Very low159 Ų159130.9 Ų130.978%0.78372%0.717SS**  trans79.3106147.6-82.7-179.7167.400120
402D20.8Very low22.7Very low125 Ų125133.4 Ų133.467%0.66872%0.724SS**  72.7144.5113.9-67.5-10.8000121.3
403N21.2Very low22.7Very low127 Ų127132 Ų13268%0.67972%0.723SS**  trans96109.8148.4-72.6-34.5000117.9
404N20.1Very low22.6Very low129 Ų129131.7 Ų131.769%0.6972%0.721SS**  48.4112.9117.2-63.5-22.4000115.6
405N22.6Very low21.9Very low134 Ų134133.9 Ų133.972%0.71773%0.728SS**  175134.1101.7-99.4-33.4000112
406N21.2Very low22Very low125 Ų125134.2 Ų134.267%0.66873%0.73SS**  57.4137.6127.9-67.2-20.2000122
407N22.1Very low22Very low129 Ų129133.5 Ų133.569%0.6973%0.732SS**  trans93.1111.6135.1-75.9-12000118.5
408N20.9Very low22Very low130 Ų130136.3 Ų136.370%0.69574%0.739SS**  46.2109.5118.1-67.4-10.3000116.7
409N22.6Very low21.9Very low140 Ų140138.8 Ų138.875%0.74974%0.741SS**  168.1138.898.2-93-31.6000111
410N20.4Very low22.3Very low136 Ų136139 Ų13973%0.72774%0.738SS**  trans8.4120.3138.4-65.1-17.2000116.9
411N23.2Very low22.5Very low149 Ų149142.7 Ų142.780%0.79774%0.743SS**  175.8141.1103.2-93.6-27.1000112
412N20.4Very low22.8Very low139 Ų139143.1 Ų143.174%0.74375%0.749SS**  trans-17.7129.6155.1-64.1-25.1000115.7
413N23.7Very low23.2Very low144 Ų144142 Ų14277%0.7775%0.75SS**  178.9124.2114.4-91.3-21.7000111.5
414N21.2Very low23.9Very low137 Ų137140.8 Ų140.873%0.73375%0.752SS**  trans22113.2133.2-67-8.9000117.8
415N23.1Very low25.2Very low137 Ų137139.5 Ų139.573%0.73374%0.744SS**  162.6128.3102.6-89.1-25.8000111
416N23.2Very low26.6Very low142 Ų142135.9 Ų135.976%0.75973%0.73SS**  trans3295.7141-62.1-13000117.4
417N25.1Very low29.1Very low152 Ų152134.7 Ų134.781%0.81373%0.731SS**  trans-141.291.7140.2-85.5-26.6000107.5E419N417-E419 PolarHBondContact O-N 3.32Å
418N23.2Very low32.3Very low150 Ų150136.2 Ų136.280%0.80273%0.732SS**  trans-68.572.2162.3-87.1-21.9000108.4Q420N418-Q420 VanDerWaalsContact C-N 3.3Å
419E25.4Very low35.7Very low166 Ų166132 Ų13278%0.77671%0.711SS**  trans-95.674.6153.5-70.8-170.1169.600106.5N417 H421N417-E419 PolarHBondContact O-N 3.32Å; E419-H421 PolarHBondContact O-N 3.47Å
420Q26.4Very low39Very low164 Ų164129.2 Ų129.277%0.76670%0.696SS**  trans-63.9107.6166.1-78.3-175.9-2.600107.5N418 N422N418-Q420 VanDerWaalsContact C-N 3.3Å; Q420-N422 PolarHBondContact O-N 3.24Å
421H25.3Very low42.4Very low183 Ų183124.3 Ų124.385%0.84767%0.669SS**  trans-33.4101.5166-68.2-84.1000112.3E419 S423E419-H421 PolarHBondContact O-N 3.47Å; H421-S423 PolarHBondContact O-N 3.28Å
422N27.2Very low45.8Very low168 Ų168119.2 Ų119.290%0.89864%0.643SS**  trans-64.390.6155.5-88-26.2000106.9Q420 S424Q420-N422 PolarHBondContact O-N 3.24Å; N422-S424 PolarHBondContact O-N 2.82Å
423S29.1Very low49.4Very low100 Ų100112.8 Ų112.870%0.69961%0.608SS**  trans-58.9104.3176.256.40000109.7H421 L425H421-S423 PolarHBondContact O-N 3.28Å; S423-L425 PolarHBondContact O-N 3.35Å; S423-L425 VanDerWaalsContact O-N 3.11Å
424S35.6Very low52.7Low103 Ų103112.3 Ų112.372%0.7260%0.6SS**  trans-596.2159.341.10000115.6N422 S426N422-S424 PolarHBondContact O-N 2.82Å; S424-S426 PolarHBondContact O-N 2.85Å
425L46.7Very low56.2Low101 Ų101106.4 Ų106.453%0.52957%0.571SS.*  trans-57131.1160.3-13366000108.1L281 S423 S427L281-L425 WeakPolarHBondContact O-CD2 3.49Å; S423-L425 PolarHBondContact O-N 3.35Å; S423-L425 VanDerWaalsContact O-N 3.11Å; L425-S427 PolarHBondContact O-N 3.14Å
426S53.4Low59.5Low59 Ų59100.2 Ų100.241%0.41354%0.539SS..  trans-70109.3179580000108.7S424 K428S424-S426 PolarHBondContact O-N 2.85Å; S426-K428 PolarHBondContact O-N 2.76Å; S426-K428 VanDerWaalsContact O-N 3.12Å
427S73.8Confident62.9Low99 Ų9994.2 Ų94.269%0.69251%0.509SS*.  trans-72.21.8179.658.30000114.2L425L425-S427 PolarHBondContact O-N 3.14Å
428K88.9Confident66.3Low161 Ų16188.1 Ų88.170%0.748%0.477SS*.SBendtrans-122.5145.2-175.8-66.8-174179.5179.90111.2S426S426-K428 PolarHBondContact O-N 2.76Å; S426-K428 VanDerWaalsContact O-N 3.12Å
429P92.9Very high69.8Low41 Ų4181.4 Ų81.427%0.26644%0.441SS..  trans-63.8149.117327.5-34.9000111.3R314 W315 V432R314-P429 CarbonylContact O-C 3.55Å; R314-P429 WeakPolarHBondContact O-CA 3.47Å; R314-P429 VanDerWaalsContact O-CB 3.29Å; R314-P429 WeakPolarHBondContact O-CB 3.38Å; W315-P429 HydrophobicContact CD2-CB 4.2Å; W315-P429 HydrophobicContact CE3-CB 4.4Å; W315-P429 HydrophobicContact CH2-CB 4.38Å; W315-P429 HydrophobicContact CZ2-CB 4.16Å; W315-P429 HydrophobicContact CZ2-CG 4.43Å; W315-P429 HydrophobicContact CZ3-CB 4.48Å; P429-V432 HydrophobicContact CB-CG2 4.01Å; P429-V432 HydrophobicContact CG-CG2 3.42Å; P429-V432 VanDerWaalsContact CG-CG2 3.42Å
430D91.1Very high73.2Confident82 Ų8277.7 Ų77.744%0.43943%0.43SS..SBendtrans-72-35.1178168.874.2000112R314R314-D430 IonicContact CZ-OD2 3.49Å; R314-D430 VanDerWaalsContact CZ-OD2 3.26Å; R314-D430 IonicContact NE-OD2 2.73Å; R314-D430 PolarHBondContact NE-OD2 3.32Å; R314-D430 IonicContact NH2-OD2 2.75Å; R314-D430 PolarHBondContact NH2-OD2 3.47Å; R314-D430 PolarHBondContact O-N 3.2Å
431F92.3Very high76.6Confident34 Ų3473.4 Ų73.415%0.14941%0.409CS..EExtended strand (participates in β ladder)trans-144.2143.7179.1-171.1-85.6000110.3W304 S313 R314 I433W304-F431 AromaticContact CH2-CD1 3.52Å; W304-F431 HydrophobicContact CH2-CD1 3.52Å; W304-F431 HydrophobicContact CH2-CE1 4.02Å; W304-F431 HydrophobicContact CH2-CG 4.38Å; W304-F431 AromaticContact CZ3-CD1 3.98Å; W304-F431 HydrophobicContact CZ3-CD1 3.98Å; S313-F431 CarbonylContact C-O 3.58Å; S313-F431 WeakPolarHBondContact CA-O 3.06Å; R314-F431 HydrophobicContact CB-CB 3.89Å; R314-F431 PolarHBondContact N-O 2.8Å; R314-F431 PolarHBondContact O-N 2.77Å; F431-I433 HydrophobicContact CD1-CG1 4.31Å; F431-I433 HydrophobicContact CE1-CG1 3.72Å
432V94.5Very high80.1Confident42 Ų4268.5 Ų68.526%0.25539%0.386SS..EExtended strand (participates in β ladder)trans-136.1121.3178.4-178.30000109.9N311 V312 P429 K434N311-V432 HydrophobicContact CB-CG1 4.14Å; V312-V432 WeakPolarHBondContact O-CA 3.44Å; P429-V432 HydrophobicContact CB-CG2 4.01Å; P429-V432 HydrophobicContact CG-CG2 3.42Å; P429-V432 VanDerWaalsContact CG-CG2 3.42Å; V432-K434 HydrophobicContact CG1-CD 4.13Å; V432-K434 PolarHBondContact O-N 3.47Å
433I95.2Very high83.5Confident3 Ų363.6 Ų63.62%0.01536%0.358CS..EExtended strand (participates in β ladder)trans-79.2112.2165.1-60.3172.8000107L38 W50 W304 N311 V312 F431 G435L38-I433 HydrophobicContact CD2-CD1 3.64Å; W50-I433 HydrophobicContact CB-CD1 3.93Å; W50-I433 HydrophobicContact CD2-CD1 4.03Å; W50-I433 HydrophobicContact CD2-CG2 3.97Å; W50-I433 HydrophobicContact CE3-CG2 3.79Å; W50-I433 HydrophobicContact CG-CD1 3.72Å; W50-I433 HydrophobicContact CH2-CG2 3.8Å; W50-I433 HydrophobicContact CZ2-CG2 3.98Å; W50-I433 HydrophobicContact CZ3-CG2 3.71Å; W304-I433 HydrophobicContact CH2-CD1 4.29Å; W304-I433 HydrophobicContact CH2-CG1 4.48Å; W304-I433 HydrophobicContact CZ3-CD1 4.14Å; W304-I433 HydrophobicContact CZ3-CG1 4.29Å; N311-I433 WeakPolarHBondContact CA-O 3.43Å; V312-I433 HydrophobicContact CB-CB 4.36Å; V312-I433 PolarHBondContact N-O 3.06Å; V312-I433 VanDerWaalsContact N-O 3.14Å; V312-I433 PolarHBondContact O-N 3.11Å; F431-I433 HydrophobicContact CD1-CG1 4.31Å; F431-I433 HydrophobicContact CE1-CG1 3.72Å; I433-G435 PolarHBondContact O-N 2.79Å
434K93.7Very high86.8Confident135 Ų13560.4 Ų60.459%0.58733%0.332SS*.  trans-73.7122.4-179-67.9-67-178.3-179.30111.1N311 V432N311-K434 WeakPolarHBondContact OD1-CA 3.47Å; V432-K434 HydrophobicContact CG1-CD 4.13Å; V432-K434 PolarHBondContact O-N 3.47Å
435G94Very high89.7Confident12 Ų1255.6 Ų55.612%0.12430%0.298CS..  trans-74.6173.4171.200000112.8T310 N311 I433T310-G435 WeakPolarHBondContact O-CA 3.35Å; T310-G435 WeakPolarHBondContact OG1-CA 3.16Å; N311-G435 PolarHBondContact OD1-N 3.46Å; I433-G435 PolarHBondContact O-N 2.79Å
436G93.3Very high92Very high7 Ų752.1 Ų52.17%0.07228%0.282CS..  trans-91.8-179.3173.800000111.8N22 T310 P438N22-G436 PolarHBondContact O-N 2.85Å; T310-G436 WeakPolarHBondContact CG2-O 3.5Å; T310-G436 PolarHBondContact OG1-O 3.48Å; T310-G436 VanDerWaalsContact OG1-O 3.06Å; G436-P438 WeakPolarHBondContact O-CD 3.47Å
437S94.7Very high93.9Very high17 Ų1749.5 Ų49.512%0.11926%0.263CS..  trans-97.293.9-173.5-36.50000110.1R23 D455 N456 E457R23-S437 PolarHBondContact NH1-O 3.5Å; R23-S437 PolarHBondContact NH2-O 2.82Å; S437-D455 WeakPolarHBondContact CB-OD2 3.26Å; S437-N456 WeakPolarHBondContact CA-OD1 3.26Å; S437-N456 VanDerWaalsContact CB-OD1 3.27Å; S437-N456 WeakPolarHBondContact CB-OD1 3.4Å; S437-E457 PolarHBondContact OG-OE1 3.43Å; S437-E457 PolarHBondContact OG-OE2 3.41Å
438P96.2Very high95Very high23 Ų2346.7 Ų46.715%0.14924%0.239CC..  trans-56.5140.1178.117.5-30.4000111.6R23 T310 G436 V440 D455 N456R23-P438 VanDerWaalsContact O-CB 3.32Å; R23-P438 WeakPolarHBondContact O-CB 3.29Å; T310-P438 HydrophobicContact CG2-CG 4.18Å; G436-P438 WeakPolarHBondContact O-CD 3.47Å; P438-V440 PolarHBondContact O-N 3.32Å; P438-D455 VanDerWaalsContact O-CA 3.28Å; P438-D455 WeakPolarHBondContact O-CA 3.34Å; P438-D455 VanDerWaalsContact O-CB 3.29Å; P438-D455 WeakPolarHBondContact O-CB 3.37Å; P438-N456 WeakPolarHBondContact CD-OD1 3.35Å; P438-N456 HydrophobicContact CG-CB 4.35Å; P438-N456 PolarHBondContact O-N 3.34Å
439I97Very high95.4Very high9 Ų939.3 Ų39.35%0.04621%0.206CC..EExtended strand (participates in β ladder)trans-69.1128.6165.7-57.1178.3000108.7T453 Y463 L500 G503 P505I439-T453 HydrophobicContact CD1-CG2 4.24Å; I439-T453 HydrophobicContact CG2-CG2 4.18Å; I439-Y463 HydrophobicContact CD1-CE2 4.31Å; I439-L500 HydrophobicContact CB-CD1 4.39Å; I439-L500 HydrophobicContact CB-CD2 4.14Å; I439-L500 HydrophobicContact CG2-CD1 3.67Å; I439-L500 HydrophobicContact CG2-CD2 3.8Å; I439-L500 HydrophobicContact CG2-CG 4.37Å; I439-G503 PolarHBondContact N-O 2.88Å; I439-G503 VanDerWaalsContact N-O 3.11Å; I439-P505 HydrophobicContact CD1-CG 3.61Å
440V96.1Very high95.6Very high88 Ų8839.8 Ų39.853%0.53320%0.204SC..EExtended strand (participates in β ladder)trans-115.2-21.5-176.2-640000113.2P438 K454 N456P438-V440 PolarHBondContact O-N 3.32Å; V440-K454 WeakPolarHBondContact CG2-O 3.47Å; V440-K454 PolarHBondContact N-O 3.37Å; V440-N456 HydrophobicContact CG1-CB 3.94Å
441Q97.9Very high95.9Very high74 Ų7435.9 Ų35.935%0.34618%0.183SC..EExtended strand (participates in β ladder)trans-140.9147.9-177.8-170.7178.9-100110.6T453 K454 F479Q441-T453 CarbonylContact O-C 3.58Å; Q441-T453 WeakPolarHBondContact O-CA 3.02Å; Q441-K454 HydrophobicContact CB-CB 4.34Å; Q441-K454 PolarHBondContact N-O 3.4Å; Q441-K454 VanDerWaalsContact N-O 3.11Å; Q441-K454 PolarHBondContact O-N 2.84Å; Q441-F479 HydrophobicContact CG-CD1 4.37Å; Q441-F479 HydrophobicContact CG-CE1 3.72Å; Q441-F479 HydrophobicContact CG-CZ 4.13Å; Q441-F479 VanDerWaalsContact NE2-CE1 3.33Å
442F98.3Very high96.2Very high80 Ų8034.2 Ų34.235%0.35118%0.176SC..EExtended strand (participates in β ladder)trans-143.7160.4174.372.6-86.5000112.2I444 L452 T453 V498 L500F442-I444 HydrophobicContact CD2-CG1 4.14Å; F442-I444 HydrophobicContact CE2-CD1 4.26Å; F442-I444 HydrophobicContact CE2-CG1 4.05Å; F442-L452 CarbonylContact C-O 3.55Å; F442-L452 WeakPolarHBondContact CA-O 3.02Å; F442-T453 HydrophobicContact CB-CG2 4.26Å; F442-V498 HydrophobicContact CD1-CG1 4.15Å; F442-V498 HydrophobicContact CD2-CB 3.92Å; F442-V498 HydrophobicContact CD2-CG1 3.97Å; F442-V498 HydrophobicContact CD2-CG2 4.22Å; F442-V498 HydrophobicContact CE1-CB 4.36Å; F442-V498 HydrophobicContact CE1-CG1 4.29Å; F442-V498 HydrophobicContact CE2-CB 3.65Å; F442-V498 HydrophobicContact CE2-CG1 4.14Å; F442-V498 HydrophobicContact CE2-CG2 4.13Å; F442-V498 HydrophobicContact CG-CB 4.4Å; F442-V498 HydrophobicContact CG-CG1 3.98Å; F442-V498 HydrophobicContact CZ-CB 3.88Å; F442-V498 HydrophobicContact CZ-CG1 4.29Å; F442-L500 HydrophobicContact CB-CD1 4.33Å; F442-L500 HydrophobicContact CD1-CD1 3.59Å; F442-L500 HydrophobicContact CD1-CG 3.89Å; F442-L500 HydrophobicContact CE1-CD1 4.43Å; F442-L500 HydrophobicContact CE1-CG 4.46Å; F442-L500 HydrophobicContact CG-CD1 4.42Å
443H98.4Very high96.4Very high66 Ų6632.4 Ų32.431%0.30617%0.165SC..EExtended strand (participates in β ladder)trans-140130.6171.6-179.684.9000109.2I451 L452 F479 I483H443-I451 WeakPolarHBondContact O-CA 3.45Å; H443-L452 HydrophobicContact CB-CB 4.44Å; H443-L452 PolarHBondContact N-O 3.06Å; H443-L452 PolarHBondContact O-N 3.12Å; H443-F479 HydrophobicContact CB-CE1 4.28Å; H443-F479 HydrophobicContact CB-CZ 3.92Å; H443-I483 HydrophobicContact CB-CD1 3.75Å; H443-I483 HydrophobicContact CB-CG1 3.96Å
444I98.2Very high96.5Very high33 Ų3335.4 Ų35.417%0.16918%0.178CC..EExtended strand (participates in β ladder)trans-90.8121177-55.7175.7000108.3F442 K448 I451 F496 V498F442-I444 HydrophobicContact CD2-CG1 4.14Å; F442-I444 HydrophobicContact CE2-CD1 4.26Å; F442-I444 HydrophobicContact CE2-CG1 4.05Å; I444-K448 HydrophobicContact CG2-CD 3.64Å; I444-I451 HydrophobicContact CG1-CG2 4.13Å; I444-F496 HydrophobicContact CD1-CE2 3.99Å; I444-F496 HydrophobicContact CD1-CZ 4.25Å; I444-F496 HydrophobicContact CG1-CE2 4.36Å; I444-F496 HydrophobicContact CG1-CZ 4.45Å; I444-F496 HydrophobicContact CG2-CE1 4.32Å; I444-F496 HydrophobicContact CG2-CE2 4.35Å; I444-F496 HydrophobicContact CG2-CZ 3.63Å; I444-V498 HydrophobicContact CD1-CG2 3.93Å; I444-V498 HydrophobicContact CG1-CG2 4.05Å
445C96.7Very high96.7Very high1 Ų129.8 Ų29.81%0.00716%0.155CC..  trans-64.4155.3-178.7-630000112E447 K448 F450C445-E447 VanDerWaalsContact C-N 3.32Å; C445-E447 WeakPolarHBondContact CB-OE1 3.45Å; C445-E447 PolarHBondContact O-N 3.02Å; C445-K448 WeakPolarHBondContact O-CA 3.37Å; C445-K448 PolarHBondContact O-N 3.11Å; C445-F450 HydrophobicContact CB-CB 4.27Å; C445-F450 WeakPolarHBondContact CB-O 3.38Å; C445-F450 PolarHBondContact N-O 2.89Å
446P95.3Very high96.7Very high29 Ų2933 Ų3319%0.18817%0.169CC..THydrogen-bonded Turntrans-59.4-35.9-171.2-26.535.7000114.8K448 R486 K488P446-K448 PolarHBondContact O-N 3.33Å; P446-R486 WeakPolarHBondContact CD-O 3.29Å; P446-K488 HydrophobicContact CB-CB 4.45Å
447E93.9Very high96.8Very high4 Ų438.6 Ų38.62%0.01919%0.193CC..THydrogen-bonded Turntrans-73.3-1175.776.5-61.2142.900113.5C445 R449 F450 I519 Y543C445-E447 VanDerWaalsContact C-N 3.32Å; C445-E447 WeakPolarHBondContact CB-OE1 3.45Å; C445-E447 PolarHBondContact O-N 3.02Å; E447-R449 HydrophobicContact CG-CB 4.15Å; E447-R449 PolarHBondContact O-N 3.1Å; E447-F450 VanDerWaalsContact OE1-CD2 3.32Å; E447-F450 WeakPolarHBondContact OE1-CD2 3.35Å; E447-F450 PolarHBondContact OE1-N 3.48Å; E447-I519 HydrophobicContact CB-CD1 4.4Å; E447-Y543 WeakPolarHBondContact O-CE2 3.41Å; E447-Y543 PolarHBondContact O-OH 3.14Å
448K96.5Very high96.9Very high39 Ų3938.4 Ų38.417%0.1719%0.193CC..SBendtrans53.434.9176.4-53.6-66.8179.3170.90113.5I444 C445 P446 V492 N494 W495 F496I444-K448 HydrophobicContact CG2-CD 3.64Å; C445-K448 WeakPolarHBondContact O-CA 3.37Å; C445-K448 PolarHBondContact O-N 3.11Å; P446-K448 PolarHBondContact O-N 3.33Å; K448-V492 HydrophobicContact CB-CB 4.06Å; K448-V492 HydrophobicContact CB-CG1 4.05Å; K448-V492 HydrophobicContact CG-CB 3.66Å; K448-V492 HydrophobicContact CG-CG1 4.06Å; K448-V492 WeakPolarHBondContact CG-O 3.24Å; K448-N494 WeakPolarHBondContact CE-OD1 3.28Å; K448-N494 PolarHBondContact NZ-OD1 2.94Å; K448-W495 WeakPolarHBondContact O-CZ2 3.04Å; K448-W495 PolarHBondContact O-NE1 3.05Å; K448-F496 HydrophobicContact CB-CE1 4.23Å; K448-F496 VanDerWaalsContact O-CE1 3.32Å; K448-F496 WeakPolarHBondContact O-CE1 3.18Å
449R96.3Very high97Very high6 Ų639.9 Ų39.92%0.02320%0.2CC..SBendtrans-111.3-43.8170.7176.4177.6174.5-179.90.7111.3E447 D464 V465 L466 A524 G525 E529E447-R449 HydrophobicContact CG-CB 4.15Å; E447-R449 PolarHBondContact O-N 3.1Å; R449-D464 IonicContact CZ-OD2 2.78Å; R449-D464 IonicContact NE-OD1 2.79Å; R449-D464 PolarHBondContact NE-OD1 3.41Å; R449-D464 IonicContact NE-OD2 3.65Å; R449-D464 PolarHBondContact NE-OD2 3.27Å; R449-D464 IonicContact NH2-OD1 3.97Å; R449-D464 IonicContact NH2-OD2 2.59Å; R449-D464 PolarHBondContact NH2-OD2 3.33Å; R449-V465 VanDerWaalsContact O-CB 3.26Å; R449-V465 WeakPolarHBondContact O-CB 3.46Å; R449-V465 VanDerWaalsContact O-CG2 3.26Å; R449-V465 WeakPolarHBondContact O-CG2 3.19Å; R449-V465 PolarHBondContact O-N 3.3Å; R449-L466 HydrophobicContact CG-CD1 3.96Å; R449-L466 HydrophobicContact CG-CG 4.14Å; R449-A524 PolarHBondContact NH1-O 2.94Å; R449-G525 PolarHBondContact NH1-O 3.29Å; R449-E529 IonicContact CZ-OE1 2.72Å; R449-E529 IonicContact NH1-OE1 2.62Å; R449-E529 IonicContact NH2-OE1 3.85Å; R449-E529 PolarHBondContact NH2-OE1 2.93Å; R449-E529 IonicContact NH2-OE2 2.7Å
450F97.6Very high97.1Very high51 Ų5139.5 Ų39.522%0.22420%0.198CC..EExtended strand (participates in β ladder)trans-100147.1-176.6-59.7-73.7000112.1C445 E447 V462 Y463 D464C445-F450 HydrophobicContact CB-CB 4.27Å; C445-F450 WeakPolarHBondContact CB-O 3.38Å; C445-F450 PolarHBondContact N-O 2.89Å; E447-F450 VanDerWaalsContact OE1-CD2 3.32Å; E447-F450 WeakPolarHBondContact OE1-CD2 3.35Å; E447-F450 PolarHBondContact OE1-N 3.48Å; F450-V462 HydrophobicContact CB-CG1 3.98Å; F450-V462 HydrophobicContact CD1-CG1 4.07Å; F450-V462 HydrophobicContact CG-CG1 4.26Å; F450-Y463 VanDerWaalsContact CA-O 3.31Å; F450-Y463 WeakPolarHBondContact CA-O 3.5Å; F450-D464 HydrophobicContact CD1-CB 4.04Å; F450-D464 HydrophobicContact CE1-CB 3.76Å
451I98.1Very high97.2Very high0 Ų035.5 Ų35.50%017%0.174CC..EExtended strand (participates in β ladder)trans-117.9131.2167.963.4175.7000108.9H443 I444 T453 V462 Y463 V465 F496 V498 P505 I507H443-I451 WeakPolarHBondContact O-CA 3.45Å; I444-I451 HydrophobicContact CG1-CG2 4.13Å; I451-T453 HydrophobicContact CD1-CG2 4.27Å; I451-T453 HydrophobicContact CG1-CG2 4.32Å; I451-V462 WeakPolarHBondContact O-CA 3.46Å; I451-Y463 HydrophobicContact CG1-CD2 4.4Å; I451-Y463 HydrophobicContact CG1-CG 4.36Å; I451-Y463 PolarHBondContact N-O 3.31Å; I451-Y463 PolarHBondContact O-N 3.14Å; I451-V465 HydrophobicContact CG2-CG2 3.89Å; I451-F496 HydrophobicContact CG2-CE2 3.96Å; I451-F496 HydrophobicContact CG2-CZ 4.13Å; I451-V498 HydrophobicContact CD1-CG1 4.49Å; I451-V498 HydrophobicContact CG2-CG2 3.98Å; I451-P505 HydrophobicContact CD1-CB 3.73Å; I451-P505 HydrophobicContact CD1-CG 4.26Å; I451-I507 HydrophobicContact CD1-CD1 4.2Å
452L98.3Very high97.2Very high0 Ų032.2 Ų32.20%016%0.159CC..EExtended strand (participates in β ladder)trans-92.6134.4168.6-16874.8000107.6F442 H443 V460 A461 V462 L474 F479 E482 I483F442-L452 CarbonylContact C-O 3.55Å; F442-L452 WeakPolarHBondContact CA-O 3.02Å; H443-L452 HydrophobicContact CB-CB 4.44Å; H443-L452 PolarHBondContact N-O 3.06Å; H443-L452 PolarHBondContact O-N 3.12Å; L452-V460 HydrophobicContact CD1-CG1 3.52Å; L452-V460 HydrophobicContact CD2-CG1 4.12Å; L452-V460 HydrophobicContact CG-CG1 3.76Å; L452-A461 CarbonylContact C-O 3.57Å; L452-A461 WeakPolarHBondContact CA-O 3.4Å; L452-V462 HydrophobicContact CD1-CG2 3.66Å; L452-L474 HydrophobicContact CD1-CD1 4.03Å; L452-F479 HydrophobicContact CB-CE2 4.19Å; L452-F479 HydrophobicContact CD2-CD2 3.72Å; L452-F479 HydrophobicContact CD2-CE2 3.57Å; L452-F479 HydrophobicContact CD2-CZ 4.26Å; L452-F479 HydrophobicContact CG-CD2 4.11Å; L452-F479 HydrophobicContact CG-CE2 3.64Å; L452-F479 HydrophobicContact CG-CZ 4.47Å; L452-E482 HydrophobicContact CD1-CG 3.98Å; L452-E482 HydrophobicContact CD2-CB 3.9Å; L452-E482 HydrophobicContact CD2-CG 4.08Å; L452-I483 HydrophobicContact CD2-CG1 3.82Å
453T98.4Very high97.2Very high3 Ų329.3 Ų29.32%0.01815%0.146CC..EExtended strand (participates in β ladder)trans-130.2152-179.7700000111I439 Q441 F442 I451 V460 A461 Y463 P505I439-T453 HydrophobicContact CD1-CG2 4.24Å; I439-T453 HydrophobicContact CG2-CG2 4.18Å; Q441-T453 CarbonylContact O-C 3.58Å; Q441-T453 WeakPolarHBondContact O-CA 3.02Å; F442-T453 HydrophobicContact CB-CG2 4.26Å; I451-T453 HydrophobicContact CD1-CG2 4.27Å; I451-T453 HydrophobicContact CG1-CG2 4.32Å; T453-V460 CarbonylContact O-C 3.59Å; T453-V460 VanDerWaalsContact O-CA 3.23Å; T453-V460 WeakPolarHBondContact O-CA 3.39Å; T453-A461 PolarHBondContact N-O 3.22Å; T453-A461 PolarHBondContact O-N 2.71Å; T453-A461 PolarHBondContact OG1-O 2.95Å; T453-Y463 HydrophobicContact CG2-CD2 3.82Å; T453-Y463 HydrophobicContact CG2-CE2 3.87Å; T453-Y463 WeakPolarHBondContact OG1-CE2 3.43Å; T453-P505 HydrophobicContact CG2-CG 4.4Å
454K98.3Very high97.2Very high66 Ų6626.4 Ų26.429%0.28713%0.132SC..EExtended strand (participates in β ladder)trans-128.8132.1171.5179.6-176.7178-176.80109.8V440 Q441 I459 V460 F479V440-K454 WeakPolarHBondContact CG2-O 3.47Å; V440-K454 PolarHBondContact N-O 3.37Å; Q441-K454 HydrophobicContact CB-CB 4.34Å; Q441-K454 PolarHBondContact N-O 3.4Å; Q441-K454 VanDerWaalsContact N-O 3.11Å; Q441-K454 PolarHBondContact O-N 2.84Å; K454-I459 WeakPolarHBondContact CA-O 3.15Å; K454-V460 HydrophobicContact CB-CG2 4.35Å; K454-V460 HydrophobicContact CG-CG2 4.34Å; K454-F479 HydrophobicContact CB-CD2 3.75Å; K454-F479 HydrophobicContact CB-CE2 3.95Å; K454-F479 HydrophobicContact CB-CG 4.28Å; K454-F479 HydrophobicContact CD-CB 4.1Å; K454-F479 HydrophobicContact CD-CG 4.32Å
455D97Very high97.2Very high18 Ų1824.9 Ų24.910%0.09612%0.124CC..EExtended strand (participates in β ladder)trans-89.6176.1174.472.613.6000113.3S437 P438 E457 G458 I459S437-D455 WeakPolarHBondContact CB-OD2 3.26Å; P438-D455 VanDerWaalsContact O-CA 3.28Å; P438-D455 WeakPolarHBondContact O-CA 3.34Å; P438-D455 VanDerWaalsContact O-CB 3.29Å; P438-D455 WeakPolarHBondContact O-CB 3.37Å; D455-E457 PolarHBondContact O-N 2.89Å; D455-E457 WeakPolarHBondContact OD1-CA 3.49Å; D455-E457 PolarHBondContact OD1-N 3.26Å; D455-G458 PolarHBondContact O-N 3.07Å; D455-G458 VanDerWaalsContact O-N 3.08Å; D455-G458 PolarHBondContact OD1-N 2.56Å; D455-I459 PolarHBondContact N-O 3.49Å; D455-I459 VanDerWaalsContact N-O 3.08Å; D455-I459 PolarHBondContact OD1-N 2.89Å; D455-I459 WeakPolarHBondContact OD2-CB 3.45Å
456N94.8Very high97.2Very high80 Ų8024.8 Ų24.843%0.42812%0.124SC..THydrogen-bonded Turntrans-68-13.3178.568.7-31.6000113.9S437 P438 V440S437-N456 WeakPolarHBondContact CA-OD1 3.26Å; S437-N456 VanDerWaalsContact CB-OD1 3.27Å; S437-N456 WeakPolarHBondContact CB-OD1 3.4Å; P438-N456 WeakPolarHBondContact CD-OD1 3.35Å; P438-N456 HydrophobicContact CG-CB 4.35Å; P438-N456 PolarHBondContact O-N 3.34Å; V440-N456 HydrophobicContact CG1-CB 3.94Å
457E95.7Very high97.1Very high124 Ų12426.4 Ų26.458%0.57913%0.128SC*.THydrogen-bonded Turntrans-93.6-2.6172.8-66.3-175.9155.500112S437 D455S437-E457 PolarHBondContact OG-OE1 3.43Å; S437-E457 PolarHBondContact OG-OE2 3.41Å; D455-E457 PolarHBondContact O-N 2.89Å; D455-E457 WeakPolarHBondContact OD1-CA 3.49Å; D455-E457 PolarHBondContact OD1-N 3.26Å
458G97Very high97.3Very high12 Ų1226.3 Ų26.312%0.12413%0.128CC..  trans84.88.4178.700000114.4D455 V460D455-G458 PolarHBondContact O-N 3.07Å; D455-G458 VanDerWaalsContact O-N 3.08Å; D455-G458 PolarHBondContact OD1-N 2.56Å; G458-V460 PolarHBondContact O-N 3.17Å
459I98Very high97.3Very high55 Ų5526.2 Ų26.228%0.28213%0.132SC..EExtended strand (participates in β ladder)trans-72.4125.8175.4-59.4174000108.6K454 D455 V476K454-I459 WeakPolarHBondContact CA-O 3.15Å; D455-I459 PolarHBondContact N-O 3.49Å; D455-I459 VanDerWaalsContact N-O 3.08Å; D455-I459 PolarHBondContact OD1-N 2.89Å; D455-I459 WeakPolarHBondContact OD2-CB 3.45Å; I459-V476 HydrophobicContact CG1-CG2 4.16Å
460V98.6Very high97.3Very high0 Ų030.2 Ų30.20%015%0.152CC..EExtended strand (participates in β ladder)trans-100.5136.6176.4-175.60000109.7L452 T453 K454 G458 L474 G475 V477 F479L452-V460 HydrophobicContact CD1-CG1 3.52Å; L452-V460 HydrophobicContact CD2-CG1 4.12Å; L452-V460 HydrophobicContact CG-CG1 3.76Å; T453-V460 CarbonylContact O-C 3.59Å; T453-V460 VanDerWaalsContact O-CA 3.23Å; T453-V460 WeakPolarHBondContact O-CA 3.39Å; K454-V460 HydrophobicContact CB-CG2 4.35Å; K454-V460 HydrophobicContact CG-CG2 4.34Å; G458-V460 PolarHBondContact O-N 3.17Å; V460-L474 HydrophobicContact CB-CB 4.41Å; V460-L474 HydrophobicContact CG1-CD1 4.05Å; V460-L474 WeakPolarHBondContact O-CA 3.44Å; V460-L474 WeakPolarHBondContact O-CB 3.44Å; V460-L474 PolarHBondContact O-N 3.26Å; V460-G475 PolarHBondContact N-O 2.92Å; V460-G475 PolarHBondContact O-N 3.35Å; V460-V477 HydrophobicContact CB-CG2 3.74Å; V460-V477 HydrophobicContact CG1-CG2 4.29Å; V460-V477 HydrophobicContact CG2-CG2 3.88Å; V460-V477 WeakPolarHBondContact CG2-O 3.33Å; V460-F479 HydrophobicContact CG1-CD2 4Å; V460-F479 HydrophobicContact CG1-CE2 4.48Å; V460-F479 HydrophobicContact CG2-CB 4.42Å; V460-F479 HydrophobicContact CG2-CD2 4.08Å
461A98.3Very high97.1Very high4 Ų430.9 Ų30.93%0.03316%0.163CC..EExtended strand (participates in β ladder)trans-143.3153.5177.300000111.4L452 T453 Y463 M470 E472L452-A461 CarbonylContact C-O 3.57Å; L452-A461 WeakPolarHBondContact CA-O 3.4Å; T453-A461 PolarHBondContact N-O 3.22Å; T453-A461 PolarHBondContact O-N 2.71Å; T453-A461 PolarHBondContact OG1-O 2.95Å; A461-Y463 HydrophobicContact CB-CE2 3.86Å; A461-M470 HydrophobicContact CB-CE 3.91Å; A461-M470 HydrophobicContact CB-CG 4.47Å; A461-M470 HydrophobicContact CB-SD 4.27Å; A461-E472 CarbonylContact C-O 3.51Å; A461-E472 WeakPolarHBondContact CA-O 3.32Å; A461-E472 WeakPolarHBondContact CB-O 3.4Å
462V98.3Very high97Very high5 Ų535.4 Ų35.43%0.0318%0.184CC..EExtended strand (participates in β ladder)trans-107134.3175.4-170.90000108.5F450 I451 L452 S471 E472 L474F450-V462 HydrophobicContact CB-CG1 3.98Å; F450-V462 HydrophobicContact CD1-CG1 4.07Å; F450-V462 HydrophobicContact CG-CG1 4.26Å; I451-V462 WeakPolarHBondContact O-CA 3.46Å; L452-V462 HydrophobicContact CD1-CG2 3.66Å; V462-S471 WeakPolarHBondContact CB-OG 3.42Å; V462-S471 WeakPolarHBondContact CG1-OG 3.49Å; V462-S471 PolarHBondContact O-N 2.81Å; V462-S471 PolarHBondContact O-OG 2.97Å; V462-E472 HydrophobicContact CB-CB 4.17Å; V462-E472 HydrophobicContact CG2-CB 4.32Å; V462-E472 PolarHBondContact N-O 2.79Å; V462-E472 PolarHBondContact O-N 2.85Å; V462-L474 HydrophobicContact CG2-CD1 4.02Å
463Y98.3Very high97Very high20 Ų2039.3 Ų39.38%0.07821%0.21CC..EExtended strand (participates in β ladder)trans-121.1141.2175-62.1-105.6000110.6I14 I439 F450 I451 T453 A461 S469 M470 P505I14-Y463 HydrophobicContact CB-CD1 4.29Å; I14-Y463 HydrophobicContact CG2-CD1 3.43Å; I14-Y463 VanDerWaalsContact CG2-CD1 3.43Å; I14-Y463 HydrophobicContact CG2-CE1 3.97Å; I14-Y463 HydrophobicContact CG2-CG 4.44Å; I439-Y463 HydrophobicContact CD1-CE2 4.31Å; F450-Y463 VanDerWaalsContact CA-O 3.31Å; F450-Y463 WeakPolarHBondContact CA-O 3.5Å; I451-Y463 HydrophobicContact CG1-CD2 4.4Å; I451-Y463 HydrophobicContact CG1-CG 4.36Å; I451-Y463 PolarHBondContact N-O 3.31Å; I451-Y463 PolarHBondContact O-N 3.14Å; T453-Y463 HydrophobicContact CG2-CD2 3.82Å; T453-Y463 HydrophobicContact CG2-CE2 3.87Å; T453-Y463 WeakPolarHBondContact OG1-CE2 3.43Å; A461-Y463 HydrophobicContact CB-CE2 3.86Å; Y463-S469 WeakPolarHBondContact CA-O 3.11Å; Y463-M470 HydrophobicContact CD1-CB 3.76Å; Y463-M470 HydrophobicContact CD1-CG 4.31Å; Y463-M470 HydrophobicContact CE1-CB 3.74Å; Y463-M470 HydrophobicContact CE1-CE 3.83Å; Y463-M470 HydrophobicContact CE1-CG 4.18Å; Y463-M470 HydrophobicContact CE2-CE 4.08Å; Y463-M470 HydrophobicContact CG-CB 4.5Å; Y463-M470 VanDerWaalsContact CZ-CE 3.41Å; Y463-M470 WeakPolarHBondContact OH-CE 3.23Å; Y463-P505 HydrophobicContact CD1-CG 4.34Å; Y463-P505 HydrophobicContact CD2-CG 4.45Å; Y463-P505 HydrophobicContact CE1-CG 4.11Å; Y463-P505 HydrophobicContact CE2-CG 4.29Å; Y463-P505 HydrophobicContact CG-CG 4.47Å
464D97.4Very high96.9Very high5 Ų541 Ų413%0.02722%0.219CC..EExtended strand (participates in β ladder)trans-93.7111.6173.5-171.1-16.9000109.4R449 F450 L466 K467 A468 S469R449-D464 IonicContact CZ-OD2 2.78Å; R449-D464 IonicContact NE-OD1 2.79Å; R449-D464 PolarHBondContact NE-OD1 3.41Å; R449-D464 IonicContact NE-OD2 3.65Å; R449-D464 PolarHBondContact NE-OD2 3.27Å; R449-D464 IonicContact NH2-OD1 3.97Å; R449-D464 IonicContact NH2-OD2 2.59Å; R449-D464 PolarHBondContact NH2-OD2 3.33Å; F450-D464 HydrophobicContact CD1-CB 4.04Å; F450-D464 HydrophobicContact CE1-CB 3.76Å; D464-L466 VanDerWaalsContact C-N 3.29Å; D464-L466 PolarHBondContact O-N 2.84Å; D464-L466 WeakPolarHBondContact OD1-CB 3.38Å; D464-L466 PolarHBondContact OD1-N 3.47Å; D464-K467 HydrophobicContact CB-CB 4.17Å; D464-K467 PolarHBondContact O-N 3.36Å; D464-K467 WeakPolarHBondContact OD2-CD 3.46Å; D464-K467 WeakPolarHBondContact OD2-CG 3.26Å; D464-A468 PolarHBondContact O-N 2.77Å; D464-S469 PolarHBondContact N-O 3.1Å; D464-S469 PolarHBondContact O-N 3.04Å
465V98Very high96.8Very high0 Ų039 Ų390%022%0.217CC..THydrogen-bonded Turntrans-65.4-34.4-179.5176.40000111.3F12 R449 I451 K467 A468 W495 F496 I507 L547F12-V465 HydrophobicContact CZ-CG1 4.16Å; R449-V465 VanDerWaalsContact O-CB 3.26Å; R449-V465 WeakPolarHBondContact O-CB 3.46Å; R449-V465 VanDerWaalsContact O-CG2 3.26Å; R449-V465 WeakPolarHBondContact O-CG2 3.19Å; R449-V465 PolarHBondContact O-N 3.3Å; I451-V465 HydrophobicContact CG2-CG2 3.89Å; V465-K467 VanDerWaalsContact C-N 3.34Å; V465-A468 PolarHBondContact O-N 2.64Å; V465-W495 HydrophobicContact CG1-CH2 3.94Å; V465-W495 HydrophobicContact CG1-CZ2 4.28Å; V465-F496 HydrophobicContact CG2-CE2 3.94Å; V465-F496 HydrophobicContact CG2-CZ 3.91Å; V465-I507 HydrophobicContact CG1-CD1 4.41Å; V465-I507 HydrophobicContact CG1-CG1 4.21Å; V465-I507 HydrophobicContact CG1-CG2 3.91Å; V465-I507 HydrophobicContact CG2-CD1 4.08Å; V465-L547 HydrophobicContact CG1-CD2 4.44Å
466L96.2Very high96.9Very high0 Ų043.5 Ų43.50%025%0.245CC..THydrogen-bonded Turntrans-73.2-28.4-177.7-68.9179.8000113R449 D464 W495 L526 Y543 L547 L585R449-L466 HydrophobicContact CG-CD1 3.96Å; R449-L466 HydrophobicContact CG-CG 4.14Å; D464-L466 VanDerWaalsContact C-N 3.29Å; D464-L466 PolarHBondContact O-N 2.84Å; D464-L466 WeakPolarHBondContact OD1-CB 3.38Å; D464-L466 PolarHBondContact OD1-N 3.47Å; L466-W495 HydrophobicContact CD2-CH2 3.79Å; L466-W495 HydrophobicContact CD2-CZ2 4.27Å; L466-L526 HydrophobicContact CD1-CD1 3.96Å; L466-Y543 HydrophobicContact CD1-CD1 3.54Å; L466-Y543 HydrophobicContact CD1-CE1 3.68Å; L466-Y543 HydrophobicContact CD1-CG 4.47Å; L466-Y543 HydrophobicContact CD2-CD1 4.04Å; L466-Y543 HydrophobicContact CD2-CG 4.3Å; L466-Y543 HydrophobicContact CG-CD1 4.27Å; L466-L547 HydrophobicContact CD2-CB 4.02Å; L466-L585 HydrophobicContact CB-CD1 3.64Å; L466-L585 HydrophobicContact CD1-CD1 4.2Å; L466-L585 HydrophobicContact CG-CD1 4.46Å
467K94.6Very high97Very high63 Ų6342.4 Ų42.427%0.27424%0.241SC..THydrogen-bonded Turntrans-98.9-3.2177.8-63.1-177.3-177.5171.90113.2D464 V465 S469 E529 P588D464-K467 HydrophobicContact CB-CB 4.17Å; D464-K467 PolarHBondContact O-N 3.36Å; D464-K467 WeakPolarHBondContact OD2-CD 3.46Å; D464-K467 WeakPolarHBondContact OD2-CG 3.26Å; V465-K467 VanDerWaalsContact C-N 3.34Å; K467-S469 PolarHBondContact O-N 2.9Å; K467-E529 WeakPolarHBondContact CE-OE1 3.34Å; K467-E529 WeakPolarHBondContact CE-OE2 3.12Å; K467-E529 VanDerWaalsContact NZ-CD 3.29Å; K467-E529 IonicContact NZ-OE1 2.98Å; K467-E529 PolarHBondContact NZ-OE1 2.96Å; K467-E529 IonicContact NZ-OE2 3.25Å; K467-E529 PolarHBondContact NZ-OE2 2.86Å; K467-P588 WeakPolarHBondContact O-CD 3.35Å
468A96.6Very high97.1Very high1 Ų139 Ų391%0.00823%0.231CC..THydrogen-bonded Turntrans46.644.9-174.700000112.7F12 I14 D464 V465 I587 T591F12-A468 HydrophobicContact CD2-CB 3.88Å; F12-A468 HydrophobicContact CE2-CB 3.63Å; I14-A468 HydrophobicContact CG1-CB 4.35Å; D464-A468 PolarHBondContact O-N 2.77Å; V465-A468 PolarHBondContact O-N 2.64Å; A468-I587 HydrophobicContact CB-CG2 4.12Å; A468-T591 HydrophobicContact CB-CG2 3.99Å
469S96.6Very high97.2Very high37 Ų3738.6 Ų38.626%0.25923%0.226SC..EExtended strand (participates in β ladder)trans-144.1156.6-175.564.10000112.3Y463 D464 K467 S471Y463-S469 WeakPolarHBondContact CA-O 3.11Å; D464-S469 PolarHBondContact N-O 3.1Å; D464-S469 PolarHBondContact O-N 3.04Å; K467-S469 PolarHBondContact O-N 2.9Å; S469-S471 PolarHBondContact O-N 2.93Å
470M96.8Very high97.2Very high90 Ų9040.8 Ų40.844%0.44324%0.235SC..EExtended strand (participates in β ladder)trans-72122.6168.9-176.8-175-76.400108.3A461 Y463 C473A461-M470 HydrophobicContact CB-CE 3.91Å; A461-M470 HydrophobicContact CB-CG 4.47Å; A461-M470 HydrophobicContact CB-SD 4.27Å; Y463-M470 HydrophobicContact CD1-CB 3.76Å; Y463-M470 HydrophobicContact CD1-CG 4.31Å; Y463-M470 HydrophobicContact CE1-CB 3.74Å; Y463-M470 HydrophobicContact CE1-CE 3.83Å; Y463-M470 HydrophobicContact CE1-CG 4.18Å; Y463-M470 HydrophobicContact CE2-CE 4.08Å; Y463-M470 HydrophobicContact CG-CB 4.5Å; Y463-M470 VanDerWaalsContact CZ-CE 3.41Å; Y463-M470 WeakPolarHBondContact OH-CE 3.23Å; M470-C473 HydrophobicContact SD-CB 4.03Å
471S94.5Very high97.1Very high65 Ų6546.2 Ų46.246%0.45526%0.26SS..EExtended strand (participates in β ladder)trans-87.4-39.1179.360.40000112V462 S469V462-S471 WeakPolarHBondContact CB-OG 3.42Å; V462-S471 WeakPolarHBondContact CG1-OG 3.49Å; V462-S471 PolarHBondContact O-N 2.81Å; V462-S471 PolarHBondContact O-OG 2.97Å; S469-S471 PolarHBondContact O-N 2.93Å
472E95.9Very high97.1Very high95 Ų9546.7 Ų46.744%0.44426%0.262SS..EExtended strand (participates in β ladder)trans-150.7138.8-174.9-173.4177.7-159.600110.6A461 V462 L474 R486A461-E472 CarbonylContact C-O 3.51Å; A461-E472 WeakPolarHBondContact CA-O 3.32Å; A461-E472 WeakPolarHBondContact CB-O 3.4Å; V462-E472 HydrophobicContact CB-CB 4.17Å; V462-E472 HydrophobicContact CG2-CB 4.32Å; V462-E472 PolarHBondContact N-O 2.79Å; V462-E472 PolarHBondContact O-N 2.85Å; E472-L474 HydrophobicContact CG-CD2 3.79Å; E472-L474 HydrophobicContact CG-CG 4.21Å; E472-L474 VanDerWaalsContact OE1-CD2 3.26Å; E472-L474 WeakPolarHBondContact OE1-CD2 3.41Å; E472-R486 IonicContact OE2-NH2 2.77Å
473C96.9Very high97.1Very high82 Ų8247.5 Ų47.555%0.55427%0.266SS*.EExtended strand (participates in β ladder)trans-110.9111.5170.2-174.60000108.5M470M470-C473 HydrophobicContact SD-CB 4.03Å
474L97.3Very high97.1Very high39 Ų3953.2 Ų53.220%0.20429%0.291CS..EExtended strand (participates in β ladder)trans-87.7-14.6-173.4-63.1170.6000112.7L452 V460 V462 E472 V477 E482L452-L474 HydrophobicContact CD1-CD1 4.03Å; V460-L474 HydrophobicContact CB-CB 4.41Å; V460-L474 HydrophobicContact CG1-CD1 4.05Å; V460-L474 WeakPolarHBondContact O-CA 3.44Å; V460-L474 WeakPolarHBondContact O-CB 3.44Å; V460-L474 PolarHBondContact O-N 3.26Å; V462-L474 HydrophobicContact CG2-CD1 4.02Å; E472-L474 HydrophobicContact CG-CD2 3.79Å; E472-L474 HydrophobicContact CG-CG 4.21Å; E472-L474 VanDerWaalsContact OE1-CD2 3.26Å; E472-L474 WeakPolarHBondContact OE1-CD2 3.41Å; L474-V477 HydrophobicContact CB-CG2 3.89Å; L474-E482 HydrophobicContact CD1-CG 3.47Å; L474-E482 VanDerWaalsContact CD1-CG 3.47Å; L474-E482 WeakPolarHBondContact CD1-OE1 3.4Å
475G96.8Very high97Very high23 Ų2359.6 Ų59.624%0.23732%0.318CS..EExtended strand (participates in β ladder)trans76.8-157.4-175.800000112.3V460 V477V460-G475 PolarHBondContact N-O 2.92Å; V460-G475 PolarHBondContact O-N 3.35Å; G475-V477 PolarHBondContact O-N 3.43Å; G475-V477 VanDerWaalsContact O-N 3.11Å
476V97.7Very high96.9Very high113 Ų11362 Ų6269%0.68533%0.327SS*.EExtended strand (participates in β ladder)trans-81.692.8-177.9-174.20000109.6I459I459-V476 HydrophobicContact CG1-CG2 4.16Å
477V97.8Very high96.7Very high58 Ų5868.4 Ų68.435%0.35236%0.357SS..  trans-128.3164178.8-63.80000110.9V460 L474 G475 F479V460-V477 HydrophobicContact CB-CG2 3.74Å; V460-V477 HydrophobicContact CG1-CG2 4.29Å; V460-V477 HydrophobicContact CG2-CG2 3.88Å; V460-V477 WeakPolarHBondContact CG2-O 3.33Å; L474-V477 HydrophobicContact CB-CG2 3.89Å; G475-V477 PolarHBondContact O-N 3.43Å; G475-V477 VanDerWaalsContact O-N 3.11Å; V477-F479 PolarHBondContact O-N 3.36Å
478S97.9Very high96.6Very high51 Ų5170.4 Ų70.436%0.35737%0.366SS..  trans-65.5115.9175.6178.10000110.6E481 E482S478-E481 PolarHBondContact O-N 3.26Å; S478-E481 WeakPolarHBondContact OG-CG 3.4Å; S478-E481 PolarHBondContact OG-N 3.09Å; S478-E482 PolarHBondContact O-N 2.82Å; S478-E482 VanDerWaalsContact O-N 3.16Å
479F98.3Very high96.4Very high4 Ų475.2 Ų75.22%0.01839%0.391CS..Hα-helixtrans-62.2-47.2-177.9-171.7-112.1000111.6Q441 H443 L452 K454 V460 V477 E481 E482 I483Q441-F479 HydrophobicContact CG-CD1 4.37Å; Q441-F479 HydrophobicContact CG-CE1 3.72Å; Q441-F479 HydrophobicContact CG-CZ 4.13Å; Q441-F479 VanDerWaalsContact NE2-CE1 3.33Å; H443-F479 HydrophobicContact CB-CE1 4.28Å; H443-F479 HydrophobicContact CB-CZ 3.92Å; L452-F479 HydrophobicContact CB-CE2 4.19Å; L452-F479 HydrophobicContact CD2-CD2 3.72Å; L452-F479 HydrophobicContact CD2-CE2 3.57Å; L452-F479 HydrophobicContact CD2-CZ 4.26Å; L452-F479 HydrophobicContact CG-CD2 4.11Å; L452-F479 HydrophobicContact CG-CE2 3.64Å; L452-F479 HydrophobicContact CG-CZ 4.47Å; K454-F479 HydrophobicContact CB-CD2 3.75Å; K454-F479 HydrophobicContact CB-CE2 3.95Å; K454-F479 HydrophobicContact CB-CG 4.28Å; K454-F479 HydrophobicContact CD-CB 4.1Å; K454-F479 HydrophobicContact CD-CG 4.32Å; V460-F479 HydrophobicContact CG1-CD2 4Å; V460-F479 HydrophobicContact CG1-CE2 4.48Å; V460-F479 HydrophobicContact CG2-CB 4.42Å; V460-F479 HydrophobicContact CG2-CD2 4.08Å; V477-F479 PolarHBondContact O-N 3.36Å; F479-E481 PolarHBondContact O-N 3.15Å; F479-E482 PolarHBondContact O-N 3.31Å; F479-I483 HydrophobicContact CD1-CD1 3.76Å; F479-I483 HydrophobicContact CE1-CD1 3.6Å; F479-I483 HydrophobicContact CE1-CG1 4.49Å; F479-I483 HydrophobicContact CZ-CD1 4.22Å; F479-I483 WeakPolarHBondContact O-CG1 3.16Å; F479-I483 PolarHBondContact O-N 2.89Å
480E98.1Very high96.2Very high101 Ų10174.7 Ų74.747%0.47239%0.385SS..Hα-helixtrans-62.8-36.9177-9256-143.200113.8E482 K484E480-E482 VanDerWaalsContact C-N 3.31Å; E480-K484 WeakPolarHBondContact O-CG 3.38Å; E480-K484 PolarHBondContact O-N 2.95Å; E480-K484 VanDerWaalsContact O-N 3.09Å
481E97.9Very high96.1Very high114 Ų11474 Ų7453%0.53338%0.378SS..Hα-helixtrans-66.4-38.5175.1-72.3176.3-17200111.2S478 F479 I483 K484 K485S478-E481 PolarHBondContact O-N 3.26Å; S478-E481 WeakPolarHBondContact OG-CG 3.4Å; S478-E481 PolarHBondContact OG-N 3.09Å; F479-E481 PolarHBondContact O-N 3.15Å; E481-I483 VanDerWaalsContact C-N 3.34Å; E481-K484 PolarHBondContact O-N 3.15Å; E481-K485 WeakPolarHBondContact O-CG 3.42Å; E481-K485 PolarHBondContact O-N 2.92Å
482E97.6Very high96.2Very high15 Ų1571 Ų717%0.0736%0.357CS..Hα-helixtrans-72.2-30.3-179-158.364.3-163.600112.8L452 L474 S478 F479 E480 K485 R486L452-E482 HydrophobicContact CD1-CG 3.98Å; L452-E482 HydrophobicContact CD2-CB 3.9Å; L452-E482 HydrophobicContact CD2-CG 4.08Å; L474-E482 HydrophobicContact CD1-CG 3.47Å; L474-E482 VanDerWaalsContact CD1-CG 3.47Å; L474-E482 WeakPolarHBondContact CD1-OE1 3.4Å; S478-E482 PolarHBondContact O-N 2.82Å; S478-E482 VanDerWaalsContact O-N 3.16Å; F479-E482 PolarHBondContact O-N 3.31Å; E480-E482 VanDerWaalsContact C-N 3.31Å; E482-K485 WeakPolarHBondContact OE2-CD 3.35Å; E482-K485 IonicContact OE2-NZ 3.38Å; E482-K485 PolarHBondContact OE2-NZ 2.78Å; E482-R486 VanDerWaalsContact CG-NH1 3.33Å; E482-R486 PolarHBondContact O-N 2.81Å; E482-R486 PolarHBondContact O-NH1 2.72Å; E482-R486 IonicContact OE1-CZ 3.63Å; E482-R486 IonicContact OE1-NH1 3.26Å; E482-R486 PolarHBondContact OE1-NH1 2.96Å; E482-R486 IonicContact OE1-NH2 3.22Å; E482-R486 PolarHBondContact OE1-NH2 2.76Å
483I97.9Very high96.2Very high22 Ų2267.8 Ų67.811%0.11334%0.344CS..Hα-helixtrans-61.9-52.7166.8-69.2170.3000110H443 L452 F479 E481 K485 R486 E487H443-I483 HydrophobicContact CB-CD1 3.75Å; H443-I483 HydrophobicContact CB-CG1 3.96Å; L452-I483 HydrophobicContact CD2-CG1 3.82Å; F479-I483 HydrophobicContact CD1-CD1 3.76Å; F479-I483 HydrophobicContact CE1-CD1 3.6Å; F479-I483 HydrophobicContact CE1-CG1 4.49Å; F479-I483 HydrophobicContact CZ-CD1 4.22Å; F479-I483 WeakPolarHBondContact O-CG1 3.16Å; F479-I483 PolarHBondContact O-N 2.89Å; E481-I483 VanDerWaalsContact C-N 3.34Å; I483-K485 VanDerWaalsContact C-N 3.28Å; I483-K485 PolarHBondContact O-N 3.34Å; I483-R486 CarbonylContact O-C 3.51Å; I483-R486 WeakPolarHBondContact O-CA 3.38Å; I483-R486 PolarHBondContact O-N 2.83Å; I483-E487 PolarHBondContact O-N 2.84Å
484K97.7Very high96.1Very high140 Ų14068.8 Ų68.861%0.60934%0.344SS*.Hα-helixtrans-57.8-39.8-179.3-72.9173.8-177.3178.70112.4E480 E481 R486 E487E480-K484 WeakPolarHBondContact O-CG 3.38Å; E480-K484 PolarHBondContact O-N 2.95Å; E480-K484 VanDerWaalsContact O-N 3.09Å; E481-K484 PolarHBondContact O-N 3.15Å; K484-R486 PolarHBondContact O-N 3.43Å; K484-E487 PolarHBondContact O-N 2.89Å
485K96.7Very high96.1Very high138 Ų13867 Ų6760%0.634%0.335SS*.Hα-helixtrans-62.6-22.8175.7-70.8175.6-156.81620113.7E481 E482 I483E481-K485 WeakPolarHBondContact O-CG 3.42Å; E481-K485 PolarHBondContact O-N 2.92Å; E482-K485 WeakPolarHBondContact OE2-CD 3.35Å; E482-K485 IonicContact OE2-NZ 3.38Å; E482-K485 PolarHBondContact OE2-NZ 2.78Å; I483-K485 VanDerWaalsContact C-N 3.28Å; I483-K485 PolarHBondContact O-N 3.34Å
486R94.8Very high96.1Very high51 Ų5166.3 Ų66.319%0.19233%0.325CS..THydrogen-bonded Turntrans-101.74.2-179.2-80.9164-172.165.7-4.2113.5P446 E472 E482 I483 K484 K488P446-R486 WeakPolarHBondContact CD-O 3.29Å; E472-R486 IonicContact OE2-NH2 2.77Å; E482-R486 VanDerWaalsContact CG-NH1 3.33Å; E482-R486 PolarHBondContact O-N 2.81Å; E482-R486 PolarHBondContact O-NH1 2.72Å; E482-R486 IonicContact OE1-CZ 3.63Å; E482-R486 IonicContact OE1-NH1 3.26Å; E482-R486 PolarHBondContact OE1-NH1 2.96Å; E482-R486 IonicContact OE1-NH2 3.22Å; E482-R486 PolarHBondContact OE1-NH2 2.76Å; I483-R486 CarbonylContact O-C 3.51Å; I483-R486 WeakPolarHBondContact O-CA 3.38Å; I483-R486 PolarHBondContact O-N 2.83Å; K484-R486 PolarHBondContact O-N 3.43Å; R486-K488 PolarHBondContact O-N 3.41Å
487E93.1Very high96.1Very high134 Ų13464.9 Ų64.963%0.62631%0.313SS*.  trans-63.5133.2173.9-72.7-178.8-177.900110.7I483 K484I483-E487 PolarHBondContact O-N 2.84Å; K484-E487 PolarHBondContact O-N 2.89Å
488K92.2Very high96.1Very high106 Ų10662.7 Ų62.746%0.46130%0.299SS..  trans-142145.7177.2-65.3178.6-176.71710108.2P446 R486 I490P446-K488 HydrophobicContact CB-CB 4.45Å; R486-K488 PolarHBondContact O-N 3.41Å; K488-I490 HydrophobicContact CB-CD1 4.17Å; K488-I490 HydrophobicContact CB-CG1 4.2Å; K488-I490 HydrophobicContact CD-CD1 4.09Å; K488-I490 PolarHBondContact O-N 2.84Å
489L91.5Very high96Very high101 Ų10162.4 Ų62.453%0.52929%0.294SS..SBendtrans-80.855.1174.6-65.9172.7000111.4M788L489-M788 HydrophobicContact CB-CE 3.88Å; L489-M788 VanDerWaalsContact O-SD 3.39Å
490I93.7Very high95.9Very high26 Ų2663.5 Ų63.513%0.13330%0.3CS..  trans-123.3129.3179.8-59.4172.3000108K488 V492 I519 D523K488-I490 HydrophobicContact CB-CD1 4.17Å; K488-I490 HydrophobicContact CB-CG1 4.2Å; K488-I490 HydrophobicContact CD-CD1 4.09Å; K488-I490 PolarHBondContact O-N 2.84Å; I490-V492 HydrophobicContact CG2-CG2 4.09Å; I490-I519 HydrophobicContact CG2-CD1 4.42Å; I490-D523 HydrophobicContact CD1-CB 4.11Å
491Y94.8Very high95.8Very high77 Ų7761.8 Ų61.830%0.30229%0.291SS..  trans-111116.5174.8178.3-106.3000111.3P493 R791 S792 H795Y491-P493 HydrophobicContact CE1-CG 4.43Å; Y491-R791 HydrophobicContact CD1-CG 3.88Å; Y491-R791 HydrophobicContact CE1-CG 4.35Å; Y491-R791 WeakPolarHBondContact O-CD 3.39Å; Y491-S792 PolarHBondContact N-OG 3.42Å; Y491-H795 HydrophobicContact CD1-CB 3.74Å; Y491-H795 AromaticContact CD1-CG 3.72Å; Y491-H795 AromaticContact CD1-ND1 3.95Å; Y491-H795 HydrophobicContact CD2-CB 4.36Å; Y491-H795 AromaticContact CD2-CD2 3.34Å; Y491-H795 WeakPolarHBondContact CD2-CD2 3.46Å; Y491-H795 AromaticContact CD2-CE1 3.6Å; Y491-H795 AromaticContact CD2-CG 3.55Å; Y491-H795 AromaticContact CD2-ND1 3.71Å; Y491-H795 AromaticContact CD2-NE2 3.38Å; Y491-H795 WeakPolarHBondContact CD2-NE2 3.44Å; Y491-H795 HydrophobicContact CE1-CB 4.33Å; Y491-H795 AromaticContact CE1-ND1 3.79Å; Y491-H795 AromaticContact CE2-CD2 3.9Å; Y491-H795 AromaticContact CE2-CE1 3.31Å; Y491-H795 WeakPolarHBondContact CE2-CE1 3.32Å; Y491-H795 AromaticContact CE2-CG 3.9Å; Y491-H795 AromaticContact CE2-ND1 3.54Å; Y491-H795 AromaticContact CE2-NE2 3.53Å; Y491-H795 HydrophobicContact CG-CB 3.75Å; Y491-H795 AromaticContact CG-CD2 3.57Å; Y491-H795 AromaticContact CG-CG 3.44Å; Y491-H795 VanDerWaalsContact CG-CG 3.44Å; Y491-H795 AromaticContact CG-ND1 3.9Å; Y491-H795 AromaticContact CZ-CE1 3.73Å; Y491-H795 AromaticContact CZ-ND1 3.57Å
492V96.1Very high95.6Very high2 Ų256.3 Ų56.31%0.01227%0.265CS..  trans-118.9129.5170.8-176.10000108.4K448 I490 A517 I519 Y543K448-V492 HydrophobicContact CB-CB 4.06Å; K448-V492 HydrophobicContact CB-CG1 4.05Å; K448-V492 HydrophobicContact CG-CB 3.66Å; K448-V492 HydrophobicContact CG-CG1 4.06Å; K448-V492 WeakPolarHBondContact CG-O 3.24Å; I490-V492 HydrophobicContact CG2-CG2 4.09Å; V492-A517 HydrophobicContact CG1-CB 3.59Å; V492-I519 HydrophobicContact CG2-CD1 3.81Å; V492-I519 HydrophobicContact CG2-CG1 4.33Å; V492-Y543 HydrophobicContact CG1-CE2 4.42Å
493P95.3Very high95.4Very high27 Ų2755.8 Ų55.818%0.17526%0.264CS..  trans-54.3148.3173.7-26.735000112Y491 W495Y491-P493 HydrophobicContact CE1-CG 4.43Å; P493-W495 PolarHBondContact O-N 3.06Å
494N95.5Very high95.3Very high103 Ų10355 Ų5555%0.55126%0.259SS*.  trans-64123173.1-67.4-30.7000108.9K448 S516K448-N494 WeakPolarHBondContact CE-OD1 3.28Å; K448-N494 PolarHBondContact NZ-OD1 2.94Å; N494-S516 PolarHBondContact O-OG 3.35Å
495W96.9Very high95.3Very high1 Ų148.3 Ų48.30%0.00423%0.231CC..  trans-123.2-4.6-179.164.9-81.2000112.8K448 V465 L466 P493 L509 D513 C514 A517 Y543 L547K448-W495 WeakPolarHBondContact O-CZ2 3.04Å; K448-W495 PolarHBondContact O-NE1 3.05Å; V465-W495 HydrophobicContact CG1-CH2 3.94Å; V465-W495 HydrophobicContact CG1-CZ2 4.28Å; L466-W495 HydrophobicContact CD2-CH2 3.79Å; L466-W495 HydrophobicContact CD2-CZ2 4.27Å; P493-W495 PolarHBondContact O-N 3.06Å; W495-L509 HydrophobicContact CE3-CD2 4.1Å; W495-L509 HydrophobicContact CZ3-CD2 3.95Å; W495-D513 WeakPolarHBondContact CA-O 3.2Å; W495-D513 WeakPolarHBondContact CB-O 3.32Å; W495-C514 WeakPolarHBondContact O-CA 3.41Å; W495-A517 HydrophobicContact CB-CB 3.6Å; W495-A517 HydrophobicContact CD2-CB 4.11Å; W495-A517 HydrophobicContact CG-CB 3.36Å; W495-Y543 AromaticContact CE2-CD2 3.75Å; W495-Y543 AromaticContact CZ2-CD2 3.97Å; W495-Y543 HydrophobicContact CZ2-CD2 3.97Å; W495-Y543 AromaticContact CZ2-CG 3.98Å; W495-Y543 HydrophobicContact CZ2-CG 3.98Å; W495-Y543 AromaticContact NE1-CD2 3.52Å; W495-L547 HydrophobicContact CH2-CD2 3.84Å; W495-L547 HydrophobicContact CZ3-CB 4.41Å; W495-L547 HydrophobicContact CZ3-CD2 3.68Å
496F97.7Very high95.3Very high9 Ų941.8 Ų41.84%0.03920%0.202CC..  trans-147.2163.3173.669.4-82000110.7I444 K448 I451 V465 V498 I507 H508 L509I444-F496 HydrophobicContact CD1-CE2 3.99Å; I444-F496 HydrophobicContact CD1-CZ 4.25Å; I444-F496 HydrophobicContact CG1-CE2 4.36Å; I444-F496 HydrophobicContact CG1-CZ 4.45Å; I444-F496 HydrophobicContact CG2-CE1 4.32Å; I444-F496 HydrophobicContact CG2-CE2 4.35Å; I444-F496 HydrophobicContact CG2-CZ 3.63Å; K448-F496 HydrophobicContact CB-CE1 4.23Å; K448-F496 VanDerWaalsContact O-CE1 3.32Å; K448-F496 WeakPolarHBondContact O-CE1 3.18Å; I451-F496 HydrophobicContact CG2-CE2 3.96Å; I451-F496 HydrophobicContact CG2-CZ 4.13Å; V465-F496 HydrophobicContact CG2-CE2 3.94Å; V465-F496 HydrophobicContact CG2-CZ 3.91Å; F496-V498 HydrophobicContact CD2-CG2 3.95Å; F496-V498 HydrophobicContact CE2-CG2 3.57Å; F496-I507 HydrophobicContact CB-CG2 3.84Å; F496-I507 HydrophobicContact CD2-CD1 4.21Å; F496-I507 HydrophobicContact CD2-CG2 3.95Å; F496-I507 HydrophobicContact CE2-CD1 4.33Å; F496-I507 HydrophobicContact CG-CG2 4.16Å; F496-H508 CarbonylContact C-O 3.58Å; F496-H508 VanDerWaalsContact CA-O 3.24Å; F496-H508 WeakPolarHBondContact CA-O 3.17Å; F496-L509 HydrophobicContact CB-CD2 3.71Å
497I97Very high95.5Very high83 Ų8339.4 Ų39.443%0.42619%0.193SC..EExtended strand (participates in β ladder)trans-121.1142.8173.8-57.7167.6000108.3I507 H508I497-I507 WeakPolarHBondContact O-CA 3.14Å; I497-H508 HydrophobicContact CB-CB 4.24Å; I497-H508 PolarHBondContact N-O 3.11Å; I497-H508 PolarHBondContact O-N 2.95Å
498V98.2Very high95.7Very high11 Ų1133.9 Ų33.97%0.06717%0.168CC..EExtended strand (participates in β ladder)trans-103132.4174.4-176.90000109.3F442 I444 I451 F496 L500 I506 I507F442-V498 HydrophobicContact CD1-CG1 4.15Å; F442-V498 HydrophobicContact CD2-CB 3.92Å; F442-V498 HydrophobicContact CD2-CG1 3.97Å; F442-V498 HydrophobicContact CD2-CG2 4.22Å; F442-V498 HydrophobicContact CE1-CB 4.36Å; F442-V498 HydrophobicContact CE1-CG1 4.29Å; F442-V498 HydrophobicContact CE2-CB 3.65Å; F442-V498 HydrophobicContact CE2-CG1 4.14Å; F442-V498 HydrophobicContact CE2-CG2 4.13Å; F442-V498 HydrophobicContact CG-CB 4.4Å; F442-V498 HydrophobicContact CG-CG1 3.98Å; F442-V498 HydrophobicContact CZ-CB 3.88Å; F442-V498 HydrophobicContact CZ-CG1 4.29Å; I444-V498 HydrophobicContact CD1-CG2 3.93Å; I444-V498 HydrophobicContact CG1-CG2 4.05Å; I451-V498 HydrophobicContact CD1-CG1 4.49Å; I451-V498 HydrophobicContact CG2-CG2 3.98Å; F496-V498 HydrophobicContact CD2-CG2 3.95Å; F496-V498 HydrophobicContact CE2-CG2 3.57Å; V498-L500 HydrophobicContact CG1-CD2 4.28Å; V498-I506 CarbonylContact C-O 3.03Å; V498-I506 WeakPolarHBondContact CA-O 3.28Å; V498-I507 HydrophobicContact CG2-CD1 4.01Å
499D95.9Very high95.9Very high45 Ų4528.9 Ų28.924%0.24115%0.146CC..EExtended strand (participates in β ladder)trans-123142.3170.8-179.76.8000109.4K501 I506 H508D499-K501 WeakPolarHBondContact OD1-CB 3.31Å; D499-K501 PolarHBondContact OD1-N 3.02Å; D499-K501 WeakPolarHBondContact OD2-CD 3.4Å; D499-K501 WeakPolarHBondContact OD2-CE 3.43Å; D499-K501 VanDerWaalsContact OD2-CG 3.26Å; D499-K501 WeakPolarHBondContact OD2-CG 3.22Å; D499-I506 HydrophobicContact CB-CB 4.21Å; D499-I506 PolarHBondContact N-O 3.17Å; D499-I506 PolarHBondContact O-N 2.8Å; D499-H508 VanDerWaalsContact CB-NE2 3.28Å; D499-H508 WeakPolarHBondContact CB-NE2 3.4Å; D499-H508 IonicContact OD2-NE2 3.38Å
500L96.6Very high96Very high27 Ų2725.3 Ų25.314%0.14113%0.127CC..  trans-117.711179.9-61.1-176.7000113.1I439 F442 V498 C502 G503I439-L500 HydrophobicContact CB-CD1 4.39Å; I439-L500 HydrophobicContact CB-CD2 4.14Å; I439-L500 HydrophobicContact CG2-CD1 3.67Å; I439-L500 HydrophobicContact CG2-CD2 3.8Å; I439-L500 HydrophobicContact CG2-CG 4.37Å; F442-L500 HydrophobicContact CB-CD1 4.33Å; F442-L500 HydrophobicContact CD1-CD1 3.59Å; F442-L500 HydrophobicContact CD1-CG 3.89Å; F442-L500 HydrophobicContact CE1-CD1 4.43Å; F442-L500 HydrophobicContact CE1-CG 4.46Å; F442-L500 HydrophobicContact CG-CD1 4.42Å; V498-L500 HydrophobicContact CG1-CD2 4.28Å; L500-C502 PolarHBondContact O-N 2.95Å; L500-G503 PolarHBondContact O-N 3.05Å
501K94.1Very high95.8Very high65 Ų6528 Ų2828%0.28314%0.139SC..THydrogen-bonded Turntrans-53.9-24.9-174.568.1176.6173.2175.30115.1D68 W69 D499 I506D68-K501 IonicContact OD1-NZ 2.73Å; D68-K501 IonicContact OD2-NZ 2.7Å; D68-K501 PolarHBondContact OD2-NZ 2.96Å; W69-K501 PolarHBondContact NE1-O 2.97Å; D499-K501 WeakPolarHBondContact OD1-CB 3.31Å; D499-K501 PolarHBondContact OD1-N 3.02Å; D499-K501 WeakPolarHBondContact OD2-CD 3.4Å; D499-K501 WeakPolarHBondContact OD2-CE 3.43Å; D499-K501 VanDerWaalsContact OD2-CG 3.26Å; D499-K501 WeakPolarHBondContact OD2-CG 3.22Å; K501-I506 HydrophobicContact CG-CD1 3.89Å
502C93.7Very high95.5Very high0 Ų026 Ų260%014%0.142CC..THydrogen-bonded Turntrans-995.3179.1-68.80000113.7F13 R43 D44 L500 M504 I506F13-C502 HydrophobicContact CE1-CB 3.98Å; R43-C502 PolarHBondContact O-SG 3.37Å; D44-C502 HydrophobicContact CB-CB 4.36Å; D44-C502 WeakPolarHBondContact CB-O 3.22Å; L500-C502 PolarHBondContact O-N 2.95Å; C502-M504 HydrophobicContact CB-CE 4.37Å; C502-M504 PolarHBondContact O-N 2.82Å; C502-I506 HydrophobicContact CB-CD1 4.15Å
503G94Very high95.3Very high3 Ų330 Ų303%0.03116%0.163CC..SBendtrans73.911.9-175.100000114.3R23 I439 L500R23-G503 PolarHBondContact NE-O 3.4Å; R23-G503 PolarHBondContact NH2-O 3.23Å; I439-G503 PolarHBondContact N-O 2.88Å; I439-G503 VanDerWaalsContact N-O 3.11Å; L500-G503 PolarHBondContact O-N 3.05Å
504M95.4Very high95.2Very high5 Ų528.7 Ų28.73%0.02516%0.155CC..SBendtrans-135.4154.5177.6-64.6175.7-75.600108.7F13 R15 E19 R23 D44 C502 I506F13-M504 HydrophobicContact CD1-CE 4.3Å; R15-M504 HydrophobicContact CB-SD 3.73Å; E19-M504 HydrophobicContact CG-SD 4.09Å; R23-M504 HydrophobicContact CB-CG 4.44Å; R23-M504 HydrophobicContact CG-CG 4.22Å; R23-M504 HydrophobicContact CG-SD 4.3Å; D44-M504 HydrophobicContact CB-CE 4.11Å; C502-M504 HydrophobicContact CB-CE 4.37Å; C502-M504 PolarHBondContact O-N 2.82Å; M504-I506 PolarHBondContact O-N 2.77Å
505P97.7Very high95.1Very high1 Ų126.2 Ų26.21%0.00614%0.141CC..  trans-68.2121177.4-14.531000111I14 I439 I451 T453 Y463I14-P505 HydrophobicContact CB-CB 4.34Å; I14-P505 PolarHBondContact N-O 2.87Å; I14-P505 WeakPolarHBondContact O-CD 3.39Å; I439-P505 HydrophobicContact CD1-CG 3.61Å; I451-P505 HydrophobicContact CD1-CB 3.73Å; I451-P505 HydrophobicContact CD1-CG 4.26Å; T453-P505 HydrophobicContact CG2-CG 4.4Å; Y463-P505 HydrophobicContact CD1-CG 4.34Å; Y463-P505 HydrophobicContact CD2-CG 4.45Å; Y463-P505 HydrophobicContact CE1-CG 4.11Å; Y463-P505 HydrophobicContact CE2-CG 4.29Å; Y463-P505 HydrophobicContact CG-CG 4.47Å
506I97.9Very high94.9Very high1 Ų127.8 Ų27.81%0.00515%0.153CC..EExtended strand (participates in β ladder)trans-109.1125.7170.2-50.5172.9000107.2F12 F13 V498 D499 K501 C502 M504F12-I506 WeakPolarHBondContact O-CA 3.37Å; F13-I506 HydrophobicContact CD1-CD1 4.25Å; F13-I506 HydrophobicContact CD1-CG1 3.76Å; F13-I506 HydrophobicContact CD2-CG1 4.49Å; F13-I506 HydrophobicContact CD2-CG2 4.4Å; F13-I506 HydrophobicContact CE1-CD1 3.51Å; F13-I506 HydrophobicContact CE1-CG1 3.55Å; F13-I506 HydrophobicContact CE2-CD1 4.28Å; F13-I506 HydrophobicContact CE2-CG1 4.25Å; F13-I506 HydrophobicContact CE2-CG2 4.16Å; F13-I506 HydrophobicContact CG-CG1 4.23Å; F13-I506 HydrophobicContact CZ-CD1 3.52Å; F13-I506 HydrophobicContact CZ-CG1 3.81Å; F13-I506 HydrophobicContact CZ-CG2 4.44Å; V498-I506 CarbonylContact C-O 3.03Å; V498-I506 WeakPolarHBondContact CA-O 3.28Å; D499-I506 HydrophobicContact CB-CB 4.21Å; D499-I506 PolarHBondContact N-O 3.17Å; D499-I506 PolarHBondContact O-N 2.8Å; K501-I506 HydrophobicContact CG-CD1 3.89Å; C502-I506 HydrophobicContact CB-CD1 4.15Å; M504-I506 PolarHBondContact O-N 2.77Å
507I98.2Very high94.7Very high0 Ų027.4 Ų27.40%015%0.151CC..EExtended strand (participates in β ladder)trans-102.2124.6177.7-53.4-56.5000108.3S11 F12 I14 I451 V465 F496 I497 V498 L509S11-I507 CarbonylContact C-O 3.42Å; S11-I507 WeakPolarHBondContact CA-O 3.24Å; F12-I507 HydrophobicContact CD1-CB 4.03Å; F12-I507 HydrophobicContact CD1-CG2 4.39Å; F12-I507 HydrophobicContact CD2-CB 4.38Å; F12-I507 HydrophobicContact CD2-CG1 4.46Å; F12-I507 HydrophobicContact CE1-CB 3.5Å; F12-I507 HydrophobicContact CE1-CG1 4.25Å; F12-I507 HydrophobicContact CE1-CG2 3.51Å; F12-I507 HydrophobicContact CE2-CB 3.9Å; F12-I507 HydrophobicContact CE2-CG1 3.77Å; F12-I507 HydrophobicContact CG-CB 4.44Å; F12-I507 HydrophobicContact CZ-CB 3.45Å; F12-I507 VanDerWaalsContact CZ-CB 3.45Å; F12-I507 HydrophobicContact CZ-CG1 3.66Å; F12-I507 HydrophobicContact CZ-CG2 3.6Å; F12-I507 PolarHBondContact N-O 2.8Å; F12-I507 PolarHBondContact O-N 3.24Å; I14-I507 HydrophobicContact CD1-CD1 4.22Å; I14-I507 HydrophobicContact CD1-CG1 3.86Å; I14-I507 HydrophobicContact CG1-CG1 4.21Å; I451-I507 HydrophobicContact CD1-CD1 4.2Å; V465-I507 HydrophobicContact CG1-CD1 4.41Å; V465-I507 HydrophobicContact CG1-CG1 4.21Å; V465-I507 HydrophobicContact CG1-CG2 3.91Å; V465-I507 HydrophobicContact CG2-CD1 4.08Å; F496-I507 HydrophobicContact CB-CG2 3.84Å; F496-I507 HydrophobicContact CD2-CD1 4.21Å; F496-I507 HydrophobicContact CD2-CG2 3.95Å; F496-I507 HydrophobicContact CE2-CD1 4.33Å; F496-I507 HydrophobicContact CG-CG2 4.16Å; I497-I507 WeakPolarHBondContact O-CA 3.14Å; V498-I507 HydrophobicContact CG2-CD1 4.01Å; I507-L509 HydrophobicContact CG2-CD2 4.25Å
508H96.8Very high94.6Very high19 Ų1924.6 Ų24.69%0.08814%0.135CC..EExtended strand (participates in β ladder)trans-106.1130.5174.1-57.5-66.5000110.6R9 S11 F496 I497 D499R9-H508 HydrophobicContact CG-CB 4.41Å; S11-H508 VanDerWaalsContact CB-ND1 3.35Å; S11-H508 WeakPolarHBondContact CB-ND1 3.4Å; S11-H508 PolarHBondContact OG-CE1 3.16Å; S11-H508 PolarHBondContact OG-ND1 3.46Å; F496-H508 CarbonylContact C-O 3.58Å; F496-H508 VanDerWaalsContact CA-O 3.24Å; F496-H508 WeakPolarHBondContact CA-O 3.17Å; I497-H508 HydrophobicContact CB-CB 4.24Å; I497-H508 PolarHBondContact N-O 3.11Å; I497-H508 PolarHBondContact O-N 2.95Å; D499-H508 VanDerWaalsContact CB-NE2 3.28Å; D499-H508 WeakPolarHBondContact CB-NE2 3.4Å; D499-H508 IonicContact OD2-NE2 3.38Å
509L96.8Very high94.3Very high0 Ų024.1 Ų24.10%013%0.132CC..EExtended strand (participates in β ladder)trans-112.3119.2173.1-55.1-178.6000108.8R9 L10 F12 W495 F496 I507 C514 L547 L548 W627R9-L509 WeakPolarHBondContact CA-O 3.42Å; L10-L509 HydrophobicContact CB-CB 4.44Å; L10-L509 HydrophobicContact CD2-CD1 3.95Å; L10-L509 HydrophobicContact CD2-CG 4.39Å; L10-L509 PolarHBondContact N-O 3.5Å; L10-L509 PolarHBondContact O-N 3.44Å; F12-L509 HydrophobicContact CE1-CD1 4.49Å; W495-L509 HydrophobicContact CE3-CD2 4.1Å; W495-L509 HydrophobicContact CZ3-CD2 3.95Å; F496-L509 HydrophobicContact CB-CD2 3.71Å; I507-L509 HydrophobicContact CG2-CD2 4.25Å; L509-C514 HydrophobicContact CB-CB 4.39Å; L509-L547 HydrophobicContact CD1-CD2 3.86Å; L509-L547 HydrophobicContact CD1-CG 4.41Å; L509-L547 HydrophobicContact CD2-CD2 4.21Å; L509-L548 HydrophobicContact CD1-CD2 3.98Å; L509-W627 HydrophobicContact CB-CH2 4.08Å
510D93.5Very high93.9Very high26 Ų2622 Ų2214%0.13912%0.121CC..EExtended strand (participates in β ladder)trans-102.8139.3177-71.8-31000110.2R9 G512 D513 C514R9-D510 WeakPolarHBondContact CG-OD1 3.22Å; R9-D510 IonicContact CZ-OD1 3.21Å; R9-D510 IonicContact CZ-OD2 2.62Å; R9-D510 IonicContact NE-OD1 3.28Å; R9-D510 PolarHBondContact NE-OD1 3.25Å; R9-D510 IonicContact NE-OD2 3.92Å; R9-D510 IonicContact NH2-OD1 4Å; R9-D510 PolarHBondContact NH2-OD1 3.01Å; R9-D510 IonicContact NH2-OD2 3.65Å; R9-D510 PolarHBondContact NH2-OD2 2.67Å; D510-G512 PolarHBondContact O-N 3.35Å; D510-D513 PolarHBondContact O-N 2.79Å; D510-C514 WeakPolarHBondContact O-CB 3.33Å; D510-C514 PolarHBondContact O-N 3.49Å
511E90.1Very high93.3Very high84 Ų8420.7 Ų20.739%0.39311%0.114SC..THydrogen-bonded Turntrans-52.4-30.2-178.1175.4174.5-165.700113.7K7 G8 W627K7-E511 HydrophobicContact CB-CB 4.12Å; K7-E511 HydrophobicContact CD-CB 4.46Å; G8-E511 PolarHBondContact N-OE2 3.48Å; G8-E511 PolarHBondContact O-N 3.4Å; E511-W627 HydrophobicContact CB-CB 4.49Å; E511-W627 HydrophobicContact CB-CD2 3.96Å; E511-W627 HydrophobicContact CB-CG 3.87Å; E511-W627 HydrophobicContact CG-CB 3.72Å; E511-W627 HydrophobicContact CG-CD2 4.17Å; E511-W627 HydrophobicContact CG-CG 3.59Å
512G87.5Confident92.8Very high35 Ų3519.3 Ų19.336%0.36111%0.113SC..THydrogen-bonded Turntrans-73.8-31.4-179.300000114.8D510D510-G512 PolarHBondContact O-N 3.35Å
513D91.7Very high92.5Very high85 Ų8521 Ų2146%0.45512%0.121SC..THydrogen-bonded Turntrans-119.7-24.8-163.1-60.7-40.6000112.6W495 D510 L515 S516W495-D513 WeakPolarHBondContact CA-O 3.2Å; W495-D513 WeakPolarHBondContact CB-O 3.32Å; D510-D513 PolarHBondContact O-N 2.79Å; D513-L515 PolarHBondContact O-N 3.38Å; D513-L515 VanDerWaalsContact O-N 3.09Å; D513-S516 VanDerWaalsContact O-CB 3.27Å; D513-S516 WeakPolarHBondContact O-CB 3.36Å; D513-S516 PolarHBondContact O-N 2.87Å; D513-S516 PolarHBondContact O-OG 3.46Å
514C94.1Very high92.2Very high0 Ų020.9 Ų20.90%012%0.121CC..G310 helixtrans-51.1-40.9-174.2-178.90000113.2W495 L509 D510 G544 W627W495-C514 WeakPolarHBondContact O-CA 3.41Å; L509-C514 HydrophobicContact CB-CB 4.39Å; D510-C514 WeakPolarHBondContact O-CB 3.33Å; D510-C514 PolarHBondContact O-N 3.49Å; C514-G544 VanDerWaalsContact O-CA 3.3Å; C514-G544 WeakPolarHBondContact O-CA 3.33Å; C514-W627 HydrophobicContact CB-CZ3 3.85Å
515L93.9Very high91.7Very high51 Ų5123 Ų2327%0.26714%0.144SC..G310 helixtrans-93.611-176.2-58.4179.2000114.1D513 N542 F545 L548 V631 P638D513-L515 PolarHBondContact O-N 3.38Å; D513-L515 VanDerWaalsContact O-N 3.09Å; L515-N542 PolarHBondContact O-ND2 3.36Å; L515-F545 HydrophobicContact CD2-CB 4.4Å; L515-L548 HydrophobicContact CD2-CD1 4.38Å; L515-V631 HydrophobicContact CD1-CG2 3.93Å; L515-V631 HydrophobicContact CD2-CG2 4.04Å; L515-P638 HydrophobicContact CB-CB 4.03Å; L515-P638 HydrophobicContact CB-CG 3.9Å; L515-P638 HydrophobicContact CD1-CG 4.16Å; L515-P638 HydrophobicContact CD2-CG 3.98Å; L515-P638 HydrophobicContact CG-CG 4.22Å
516S92.3Very high91Very high34 Ų3423 Ų2324%0.23814%0.144CC..G310 helixtrans-81.2-19.3-178.268.50000114.3N494 D513 Y518N494-S516 PolarHBondContact O-OG 3.35Å; D513-S516 VanDerWaalsContact O-CB 3.27Å; D513-S516 WeakPolarHBondContact O-CB 3.36Å; D513-S516 PolarHBondContact O-N 2.87Å; D513-S516 PolarHBondContact O-OG 3.46Å; S516-Y518 PolarHBondContact O-N 3.49Å; S516-Y518 VanDerWaalsContact O-N 3.15Å
517A94.2Very high89.8Confident0 Ų025.6 Ų25.60%016%0.157CC..  trans-90.675.4-170.800000113.7V492 W495 N542 Y543V492-A517 HydrophobicContact CG1-CB 3.59Å; W495-A517 HydrophobicContact CB-CB 3.6Å; W495-A517 HydrophobicContact CD2-CB 4.11Å; W495-A517 HydrophobicContact CG-CB 3.36Å; A517-N542 WeakPolarHBondContact O-CA 3.42Å; A517-Y543 HydrophobicContact CB-CD2 3.95Å; A517-Y543 PolarHBondContact O-N 2.95Å; A517-Y543 VanDerWaalsContact O-N 3.11Å
518Y93.1Very high88.5Confident24 Ų2432.7 Ų32.79%0.09420%0.195CC..EExtended strand (participates in β ladder)trans-76.5139.6161.7-81-77.1000111.5S516 I541 N542 P638 V678 R791S516-Y518 PolarHBondContact O-N 3.49Å; S516-Y518 VanDerWaalsContact O-N 3.15Å; Y518-I541 WeakPolarHBondContact CA-O 3.42Å; Y518-I541 WeakPolarHBondContact CD1-O 3.48Å; Y518-N542 HydrophobicContact CD1-CB 4Å; Y518-N542 HydrophobicContact CE1-CB 3.81Å; Y518-P638 HydrophobicContact CE2-CB 3.94Å; Y518-P638 VanDerWaalsContact OH-C 3.24Å; Y518-P638 VanDerWaalsContact OH-CB 3.31Å; Y518-P638 WeakPolarHBondContact OH-CB 3.15Å; Y518-P638 WeakPolarHBondContact OH-CD 3.46Å; Y518-P638 PolarHBondContact OH-O 2.87Å; Y518-V678 WeakPolarHBondContact O-CG1 2.83Å; Y518-R791 PolarHBondContact O-NH1 3.13Å; Y518-R791 PolarHBondContact O-NH2 3.44Å
519I92.7Very high87.3Confident1 Ų134.2 Ų34.21%0.00520%0.202CC..EExtended strand (participates in β ladder)trans-152.4162.6175-164.3175.6000110.1E447 I490 V492 D523 A524 K540 I541 Y543E447-I519 HydrophobicContact CB-CD1 4.4Å; I490-I519 HydrophobicContact CG2-CD1 4.42Å; V492-I519 HydrophobicContact CG2-CD1 3.81Å; V492-I519 HydrophobicContact CG2-CG1 4.33Å; I519-D523 HydrophobicContact CD1-CB 3.78Å; I519-D523 HydrophobicContact CG1-CB 3.89Å; I519-A524 HydrophobicContact CD1-CB 4.48Å; I519-A524 HydrophobicContact CG2-CB 3.88Å; I519-K540 WeakPolarHBondContact O-CA 3.1Å; I519-I541 HydrophobicContact CG2-CD1 4.01Å; I519-I541 HydrophobicContact CG2-CG1 3.65Å; I519-I541 PolarHBondContact N-O 3.49Å; I519-I541 WeakPolarHBondContact O-CG1 3.5Å; I519-I541 PolarHBondContact O-N 3.41Å; I519-Y543 HydrophobicContact CD1-CE2 4.39Å; I519-Y543 WeakPolarHBondContact CD1-OH 3.31Å; I519-Y543 HydrophobicContact CG2-CD1 4.34Å; I519-Y543 HydrophobicContact CG2-CE1 3.77Å; I519-Y543 HydrophobicContact CG2-CE2 3.96Å
520N88.1Confident86Confident1 Ų134.4 Ų34.41%0.00520%0.203CC..EExtended strand (participates in β ladder)trans-77.7145.1170.2-60.3-28000110.8S522 D523 A524 T539 V678 L680N520-S522 PolarHBondContact O-N 2.85Å; N520-D523 PolarHBondContact O-N 2.94Å; N520-A524 WeakPolarHBondContact O-CB 3.39Å; N520-A524 PolarHBondContact O-N 3.04Å; N520-T539 CarbonylContact C-O 3.58Å; N520-T539 WeakPolarHBondContact CA-O 3.39Å; N520-V678 PolarHBondContact ND2-O 3Å; N520-V678 PolarHBondContact OD1-O 2.97Å; N520-L680 WeakPolarHBondContact ND2-CD2 3.06Å
521A84.3Confident84.4Confident0 Ų040.2 Ų40.20%023%0.234CC..THydrogen-bonded Turntrans-62.9-29.9-177.700000113G525 L526 L527 T539 I541A521-G525 PolarHBondContact O-N 2.59Å; A521-L526 PolarHBondContact O-N 2.89Å; A521-L527 HydrophobicContact CB-CD2 4Å; A521-T539 PolarHBondContact N-O 2.84Å; A521-I541 HydrophobicContact CB-CG2 4.43Å
522S82.9Confident82.9Confident36 Ų3639.9 Ų39.925%0.25224%0.235SC..THydrogen-bonded Turntrans-61.8-51.917355.80000111.9N520 A524 G525N520-S522 PolarHBondContact O-N 2.85Å; S522-A524 VanDerWaalsContact C-N 3.28Å; S522-A524 PolarHBondContact O-N 2.95Å; S522-G525 PolarHBondContact O-N 2.87Å
523D87.5Confident81.3Confident34 Ų3444.8 Ų44.818%0.18226%0.26CS..THydrogen-bonded Turntrans-68.1-32.6-177.6-64.2-20000111.6I490 I519 N520 G525I490-D523 HydrophobicContact CD1-CB 4.11Å; I519-D523 HydrophobicContact CD1-CB 3.78Å; I519-D523 HydrophobicContact CG1-CB 3.89Å; N520-D523 PolarHBondContact O-N 2.94Å; D523-G525 PolarHBondContact O-N 2.86Å
524A88Confident79.8Confident2 Ų243.5 Ų43.52%0.01727%0.267CS..THydrogen-bonded Turntrans-71.6-16173.800000113.8R449 I519 N520 S522 L526 I541 Y543R449-A524 PolarHBondContact NH1-O 2.94Å; I519-A524 HydrophobicContact CD1-CB 4.48Å; I519-A524 HydrophobicContact CG2-CB 3.88Å; N520-A524 WeakPolarHBondContact O-CB 3.39Å; N520-A524 PolarHBondContact O-N 3.04Å; S522-A524 VanDerWaalsContact C-N 3.28Å; S522-A524 PolarHBondContact O-N 2.95Å; A524-L526 HydrophobicContact CB-CB 4.35Å; A524-L526 HydrophobicContact CB-CD1 4.08Å; A524-L526 HydrophobicContact CB-CG 4.14Å; A524-I541 HydrophobicContact CB-CD1 3.61Å; A524-Y543 WeakPolarHBondContact CA-OH 3.11Å; A524-Y543 HydrophobicContact CB-CE1 3.78Å; A524-Y543 WeakPolarHBondContact CB-OH 3.25Å
525G84.3Confident78Confident50 Ų5045.8 Ų45.852%0.51528%0.276SS..THydrogen-bonded Turntrans66.337.1-172.300000113R449 A521 S522 D523R449-G525 PolarHBondContact NH1-O 3.29Å; A521-G525 PolarHBondContact O-N 2.59Å; S522-G525 PolarHBondContact O-N 2.87Å; D523-G525 PolarHBondContact O-N 2.86Å
526L83.3Confident76.5Confident0 Ų046.9 Ų46.90%029%0.288CS..  trans-114.85.7-176.6-73.7176.4000114.3L466 A521 A524 N528 E529 F530 I541 L585L466-L526 HydrophobicContact CD1-CD1 3.96Å; A521-L526 PolarHBondContact O-N 2.89Å; A524-L526 HydrophobicContact CB-CB 4.35Å; A524-L526 HydrophobicContact CB-CD1 4.08Å; A524-L526 HydrophobicContact CB-CG 4.14Å; L526-N528 PolarHBondContact O-N 3.33Å; L526-E529 HydrophobicContact CD2-CB 4.04Å; L526-E529 HydrophobicContact CD2-CG 3.82Å; L526-E529 WeakPolarHBondContact CD2-OE1 3.27Å; L526-E529 WeakPolarHBondContact CD2-OE2 3.43Å; L526-E529 PolarHBondContact O-N 3.11Å; L526-F530 HydrophobicContact CB-CE2 3.97Å; L526-F530 HydrophobicContact CD1-CE2 4.2Å; L526-F530 HydrophobicContact CD1-CZ 4.34Å; L526-F530 HydrophobicContact CG-CE2 4.48Å; L526-I541 HydrophobicContact CB-CD1 4.4Å; L526-I541 HydrophobicContact CD1-CD1 3.3Å; L526-I541 HydrophobicContact CG-CD1 4.35Å; L526-L585 HydrophobicContact CD2-CD2 4.35Å
527L71.7Confident75.2Confident56 Ų5653.7 Ų53.729%0.29331%0.309SS..THydrogen-bonded Turntrans-54.4-37.7-177.4-69.2172.6000113.8A521 Y537A521-L527 HydrophobicContact CB-CD2 4Å; L527-Y537 HydrophobicContact CD1-CE1 4.41Å
528N71.9Confident74Confident148 Ų14855.8 Ų55.879%0.79132%0.321SS*.THydrogen-bonded Turntrans-97.3-4.5-175.6-63.9-17.6000113.9L526L526-N528 PolarHBondContact O-N 3.33Å
529E72.1Confident73.4Confident51 Ų5156.3 Ų56.324%0.23833%0.326CS..THydrogen-bonded Turntrans-82.5-22.9-172.6-67.6-162.8-165.900113.2R449 K467 L526 L585R449-E529 IonicContact CZ-OE1 2.72Å; R449-E529 IonicContact NH1-OE1 2.62Å; R449-E529 IonicContact NH2-OE1 3.85Å; R449-E529 PolarHBondContact NH2-OE1 2.93Å; R449-E529 IonicContact NH2-OE2 2.7Å; K467-E529 WeakPolarHBondContact CE-OE1 3.34Å; K467-E529 WeakPolarHBondContact CE-OE2 3.12Å; K467-E529 VanDerWaalsContact NZ-CD 3.29Å; K467-E529 IonicContact NZ-OE1 2.98Å; K467-E529 PolarHBondContact NZ-OE1 2.96Å; K467-E529 IonicContact NZ-OE2 3.25Å; K467-E529 PolarHBondContact NZ-OE2 2.86Å; L526-E529 HydrophobicContact CD2-CB 4.04Å; L526-E529 HydrophobicContact CD2-CG 3.82Å; L526-E529 WeakPolarHBondContact CD2-OE1 3.27Å; L526-E529 WeakPolarHBondContact CD2-OE2 3.43Å; L526-E529 PolarHBondContact O-N 3.11Å; E529-L585 HydrophobicContact CB-CD2 4.38Å; E529-L585 WeakPolarHBondContact OE2-CD2 3.18Å
530F69.8Low73.1Confident4 Ų459.7 Ų59.72%0.01834%0.341CS..SBendtrans-103.42.7-170.7-62.1-54.4000115.4L526 D532 Y535 V546 Q583 L585L526-F530 HydrophobicContact CB-CE2 3.97Å; L526-F530 HydrophobicContact CD1-CE2 4.2Å; L526-F530 HydrophobicContact CD1-CZ 4.34Å; L526-F530 HydrophobicContact CG-CE2 4.48Å; F530-D532 PolarHBondContact O-N 2.97Å; F530-Y535 HydrophobicContact CB-CD2 4.43Å; F530-Y535 HydrophobicContact CB-CE2 3.38Å; F530-Y535 WeakPolarHBondContact CB-OH 3.43Å; F530-Y535 HydrophobicContact CD2-CE2 4.36Å; F530-Y535 AromaticContact CD2-CZ 3.88Å; F530-Y535 WeakPolarHBondContact CD2-OH 3.42Å; F530-Y535 HydrophobicContact CG-CE2 4.33Å; F530-V546 HydrophobicContact CZ-CG1 4.37Å; F530-Q583 HydrophobicContact CD1-CB 4.43Å; F530-Q583 HydrophobicContact CD1-CG 4.46Å; F530-Q583 VanDerWaalsContact CE1-CA 3.47Å; F530-Q583 HydrophobicContact CE1-CB 4.05Å; F530-Q583 HydrophobicContact CE1-CG 4.42Å; F530-Q583 HydrophobicContact CE2-CG 4.49Å; F530-Q583 HydrophobicContact CZ-CB 4.22Å; F530-Q583 HydrophobicContact CZ-CG 4.43Å; F530-L585 HydrophobicContact CE1-CD2 3.63Å; F530-L585 HydrophobicContact CE1-CG 4.27Å; F530-L585 HydrophobicContact CZ-CD2 3.9Å; F530-L585 HydrophobicContact CZ-CG 4.42Å
531N59Low73.1Confident148 Ų14859.8 Ų59.879%0.79134%0.341SS*.  trans44.833.2174.1-76.8-9.4000115.9
532D58.4Low73.5Confident77 Ų7760 Ų6041%0.41234%0.343SS..  trans-100.2122.8176.6-179.9-2000109.9F530 G534 Y535F530-D532 PolarHBondContact O-N 2.97Å; D532-G534 PolarHBondContact O-N 3.09Å; D532-G534 VanDerWaalsContact O-N 3.17Å; D532-G534 PolarHBondContact OD1-N 2.69Å; D532-Y535 HydrophobicContact CB-CD2 3.45Å; D532-Y535 VanDerWaalsContact CB-CD2 3.45Å; D532-Y535 HydrophobicContact CB-CE2 3.34Å; D532-Y535 WeakPolarHBondContact O-CD2 3.27Å; D532-Y535 PolarHBondContact O-N 3.44Å
533P54.5Low74.1Confident138 Ų13858.3 Ų58.390%0.89633%0.331SS*.THydrogen-bonded Turntrans-63.9-12.9176.524.9-32.9000114.2
534G60.6Low74.5Confident58 Ų5856.7 Ų56.760%0.59832%0.322SS*.THydrogen-bonded Turntrans-90.6-0.2178.900000116.3D532 C536D532-G534 PolarHBondContact O-N 3.09Å; D532-G534 VanDerWaalsContact O-N 3.17Å; D532-G534 PolarHBondContact OD1-N 2.69Å; G534-C536 PolarHBondContact O-N 2.96Å
535Y56.1Low74.7Confident49 Ų4956.7 Ų56.719%0.19232%0.322CS..  trans-64.6118.1-177.4-89.4-71.6000112.3F530 D532 T539F530-Y535 HydrophobicContact CB-CD2 4.43Å; F530-Y535 HydrophobicContact CB-CE2 3.38Å; F530-Y535 WeakPolarHBondContact CB-OH 3.43Å; F530-Y535 HydrophobicContact CD2-CE2 4.36Å; F530-Y535 AromaticContact CD2-CZ 3.88Å; F530-Y535 WeakPolarHBondContact CD2-OH 3.42Å; F530-Y535 HydrophobicContact CG-CE2 4.33Å; D532-Y535 HydrophobicContact CB-CD2 3.45Å; D532-Y535 VanDerWaalsContact CB-CD2 3.45Å; D532-Y535 HydrophobicContact CB-CE2 3.34Å; D532-Y535 WeakPolarHBondContact O-CD2 3.27Å; D532-Y535 PolarHBondContact O-N 3.44Å; Y535-T539 HydrophobicContact CD1-CG2 3.62Å; Y535-T539 HydrophobicContact CE1-CG2 3.46Å; Y535-T539 VanDerWaalsContact CE1-CG2 3.46Å
536C62.1Low75.1Confident74 Ų7454.3 Ų54.350%0.530%0.297SS..  trans-97.7153.3169.1-174.30000110.3G534 D538 T539G534-C536 PolarHBondContact O-N 2.96Å; C536-D538 PolarHBondContact O-N 3.04Å; C536-T539 PolarHBondContact N-OG1 3.32Å; C536-T539 WeakPolarHBondContact O-CB 3.28Å; C536-T539 PolarHBondContact O-N 3.45Å; C536-T539 PolarHBondContact O-OG1 3.09Å
537Y64.2Low75.6Confident176 Ų17654.3 Ų54.369%0.6930%0.297SS*.THydrogen-bonded Turntrans-51.1-26.9175.1-79.5-88.6000113.8L527 T539L527-Y537 HydrophobicContact CD1-CE1 4.41Å; Y537-T539 VanDerWaalsContact C-N 3.31Å; Y537-T539 PolarHBondContact O-N 3.22Å
538D68.6Low76.7Confident45 Ų4551.7 Ų51.724%0.24128%0.283CS..THydrogen-bonded Turntrans-85.98.4179.2-69-37000114.6C536 K540 L680 K683C536-D538 PolarHBondContact O-N 3.04Å; D538-K540 PolarHBondContact O-N 2.99Å; D538-L680 VanDerWaalsContact OD1-CD1 3.3Å; D538-L680 WeakPolarHBondContact OD1-CD1 3.35Å; D538-K683 WeakPolarHBondContact OD2-CE 3.29Å; D538-K683 IonicContact OD2-NZ 3.47Å
539T81.4Confident77.6Confident35 Ų3545.1 Ų45.122%0.21525%0.247CC..  trans-69128.5-176.5-52.50000110.8N520 A521 Y535 C536 Y537N520-T539 CarbonylContact C-O 3.58Å; N520-T539 WeakPolarHBondContact CA-O 3.39Å; A521-T539 PolarHBondContact N-O 2.84Å; Y535-T539 HydrophobicContact CD1-CG2 3.62Å; Y535-T539 HydrophobicContact CE1-CG2 3.46Å; Y535-T539 VanDerWaalsContact CE1-CG2 3.46Å; C536-T539 PolarHBondContact N-OG1 3.32Å; C536-T539 WeakPolarHBondContact O-CB 3.28Å; C536-T539 PolarHBondContact O-N 3.45Å; C536-T539 PolarHBondContact O-OG1 3.09Å; Y537-T539 VanDerWaalsContact C-N 3.31Å; Y537-T539 PolarHBondContact O-N 3.22Å
540K85.6Confident78.5Confident72 Ų7243 Ų4331%0.31324%0.239SC..EExtended strand (participates in β ladder)trans-101.8135.1-174.7-60172.9-175.2-168.40110.3I519 D538 N676 V678I519-K540 WeakPolarHBondContact O-CA 3.1Å; D538-K540 PolarHBondContact O-N 2.99Å; K540-N676 PolarHBondContact NZ-OD1 2.96Å; K540-N676 VanDerWaalsContact NZ-OD1 3.07Å; K540-V678 HydrophobicContact CB-CG2 4.43Å; K540-V678 HydrophobicContact CD-CG2 3.49Å; K540-V678 VanDerWaalsContact CD-CG2 3.49Å; K540-V678 HydrophobicContact CG-CG2 3.74Å
541I89.2Confident79.5Confident2 Ų243 Ų431%0.0124%0.238CC..EExtended strand (participates in β ladder)trans-126.8159.8176.862.6167.2000109.9Y518 I519 A521 A524 L526 Y543Y518-I541 WeakPolarHBondContact CA-O 3.42Å; Y518-I541 WeakPolarHBondContact CD1-O 3.48Å; I519-I541 HydrophobicContact CG2-CD1 4.01Å; I519-I541 HydrophobicContact CG2-CG1 3.65Å; I519-I541 PolarHBondContact N-O 3.49Å; I519-I541 WeakPolarHBondContact O-CG1 3.5Å; I519-I541 PolarHBondContact O-N 3.41Å; A521-I541 HydrophobicContact CB-CG2 4.43Å; A524-I541 HydrophobicContact CB-CD1 3.61Å; L526-I541 HydrophobicContact CB-CD1 4.4Å; L526-I541 HydrophobicContact CD1-CD1 3.3Å; L526-I541 HydrophobicContact CG-CD1 4.35Å; I541-Y543 HydrophobicContact CD1-CD1 4.24Å; I541-Y543 HydrophobicContact CD1-CE1 4.01Å
542N93Very high81Confident6 Ų636.2 Ų36.23%0.03220%0.202CC..EExtended strand (participates in β ladder)trans-120.9119.7172.4-176.4-81000109.2L515 A517 Y518 G544 F545 V546 P638L515-N542 PolarHBondContact O-ND2 3.36Å; A517-N542 WeakPolarHBondContact O-CA 3.42Å; Y518-N542 HydrophobicContact CD1-CB 4Å; Y518-N542 HydrophobicContact CE1-CB 3.81Å; N542-G544 PolarHBondContact O-N 2.94Å; N542-G544 PolarHBondContact OD1-N 3.42Å; N542-F545 HydrophobicContact CB-CB 3.86Å; N542-F545 WeakPolarHBondContact O-CB 3.32Å; N542-F545 PolarHBondContact O-N 3.45Å; N542-F545 PolarHBondContact OD1-N 3.38Å; N542-V546 WeakPolarHBondContact O-CG2 3.43Å; N542-V546 PolarHBondContact O-N 3.06Å; N542-P638 HydrophobicContact CB-CG 4.36Å
543Y95.1Very high81.9Confident0 Ų034.6 Ų34.60%020%0.195CC..Hα-helixtrans-61.3-45.8-174.4-71.9-36.5000113.5E447 L466 V492 W495 A517 I519 A524 I541 F545 V546 L547E447-Y543 WeakPolarHBondContact O-CE2 3.41Å; E447-Y543 PolarHBondContact O-OH 3.14Å; L466-Y543 HydrophobicContact CD1-CD1 3.54Å; L466-Y543 HydrophobicContact CD1-CE1 3.68Å; L466-Y543 HydrophobicContact CD1-CG 4.47Å; L466-Y543 HydrophobicContact CD2-CD1 4.04Å; L466-Y543 HydrophobicContact CD2-CG 4.3Å; L466-Y543 HydrophobicContact CG-CD1 4.27Å; V492-Y543 HydrophobicContact CG1-CE2 4.42Å; W495-Y543 AromaticContact CE2-CD2 3.75Å; W495-Y543 AromaticContact CZ2-CD2 3.97Å; W495-Y543 HydrophobicContact CZ2-CD2 3.97Å; W495-Y543 AromaticContact CZ2-CG 3.98Å; W495-Y543 HydrophobicContact CZ2-CG 3.98Å; W495-Y543 AromaticContact NE1-CD2 3.52Å; A517-Y543 HydrophobicContact CB-CD2 3.95Å; A517-Y543 PolarHBondContact O-N 2.95Å; A517-Y543 VanDerWaalsContact O-N 3.11Å; I519-Y543 HydrophobicContact CD1-CE2 4.39Å; I519-Y543 WeakPolarHBondContact CD1-OH 3.31Å; I519-Y543 HydrophobicContact CG2-CD1 4.34Å; I519-Y543 HydrophobicContact CG2-CE1 3.77Å; I519-Y543 HydrophobicContact CG2-CE2 3.96Å; A524-Y543 WeakPolarHBondContact CA-OH 3.11Å; A524-Y543 HydrophobicContact CB-CE1 3.78Å; A524-Y543 WeakPolarHBondContact CB-OH 3.25Å; I541-Y543 HydrophobicContact CD1-CD1 4.24Å; I541-Y543 HydrophobicContact CD1-CE1 4.01Å; Y543-F545 VanDerWaalsContact C-N 3.31Å; Y543-F545 PolarHBondContact O-N 2.98Å; Y543-V546 PolarHBondContact O-N 3.07Å; Y543-L547 WeakPolarHBondContact O-CB 3.49Å; Y543-L547 PolarHBondContact O-N 3.11Å
544G94.8Very high82.6Confident0 Ų036.4 Ų36.40%018%0.184CC..Hα-helixtrans-61.3-40.717800000112.4C514 N542 L548C514-G544 VanDerWaalsContact O-CA 3.3Å; C514-G544 WeakPolarHBondContact O-CA 3.33Å; N542-G544 PolarHBondContact O-N 2.94Å; N542-G544 PolarHBondContact OD1-N 3.42Å; G544-L548 VanDerWaalsContact O-CB 3.32Å; G544-L548 WeakPolarHBondContact O-CB 3.3Å; G544-L548 WeakPolarHBondContact O-CG 3.4Å; G544-L548 PolarHBondContact O-N 3.41Å
545F93.3Very high82.4Confident2 Ų239.7 Ų39.71%0.00918%0.178CC..Hα-helixtrans-60.6-50.7175.4-175.7-93.8000112L515 N542 Y543 R549 V631 L637L515-F545 HydrophobicContact CD2-CB 4.4Å; N542-F545 HydrophobicContact CB-CB 3.86Å; N542-F545 WeakPolarHBondContact O-CB 3.32Å; N542-F545 PolarHBondContact O-N 3.45Å; N542-F545 PolarHBondContact OD1-N 3.38Å; Y543-F545 VanDerWaalsContact C-N 3.31Å; Y543-F545 PolarHBondContact O-N 2.98Å; F545-R549 HydrophobicContact CE1-CG 4.47Å; F545-R549 VanDerWaalsContact CZ-CD 3.43Å; F545-R549 WeakPolarHBondContact O-CG 3.26Å; F545-R549 PolarHBondContact O-N 3.43Å; F545-R549 VanDerWaalsContact O-N 3.11Å; F545-V631 HydrophobicContact CD2-CG1 3.66Å; F545-V631 HydrophobicContact CD2-CG2 4.47Å; F545-V631 HydrophobicContact CE2-CG1 4.08Å; F545-V631 HydrophobicContact CG-CG1 4.28Å; F545-L637 HydrophobicContact CD2-CD2 4.49Å; F545-L637 HydrophobicContact CE1-CD2 4.08Å; F545-L637 HydrophobicContact CE2-CD2 4.06Å; F545-L637 HydrophobicContact CZ-CD2 3.83Å
546V92.4Very high82Confident0 Ų043.3 Ų43.30%020%0.2CC..Hα-helixtrans-61.2-47.9179.2172.80000110.8F530 N542 Y543 R549 S550 Q583 L585F530-V546 HydrophobicContact CZ-CG1 4.37Å; N542-V546 WeakPolarHBondContact O-CG2 3.43Å; N542-V546 PolarHBondContact O-N 3.06Å; Y543-V546 PolarHBondContact O-N 3.07Å; V546-R549 PolarHBondContact O-N 3.02Å; V546-S550 VanDerWaalsContact O-CB 3.31Å; V546-S550 WeakPolarHBondContact O-CB 3.26Å; V546-S550 PolarHBondContact O-N 3.33Å; V546-S550 PolarHBondContact O-OG 3Å; V546-Q583 HydrophobicContact CG2-CB 4.36Å; V546-L585 HydrophobicContact CG1-CD1 3.67Å; V546-L585 HydrophobicContact CG1-CG 3.79Å
547L94.8Very high80.9Confident0 Ų046 Ų460%022%0.215CC..Hα-helixtrans-64.3-48.3-177.9178.258.8000112.2F12 V465 L466 W495 L509 Y543 R549 S550 L551 I587F12-L547 HydrophobicContact CE1-CD1 4.46Å; F12-L547 HydrophobicContact CE1-CD2 3.74Å; F12-L547 HydrophobicContact CE1-CG 4.48Å; F12-L547 HydrophobicContact CZ-CD1 4.23Å; F12-L547 HydrophobicContact CZ-CD2 3.86Å; V465-L547 HydrophobicContact CG1-CD2 4.44Å; L466-L547 HydrophobicContact CD2-CB 4.02Å; W495-L547 HydrophobicContact CH2-CD2 3.84Å; W495-L547 HydrophobicContact CZ3-CB 4.41Å; W495-L547 HydrophobicContact CZ3-CD2 3.68Å; L509-L547 HydrophobicContact CD1-CD2 3.86Å; L509-L547 HydrophobicContact CD1-CG 4.41Å; L509-L547 HydrophobicContact CD2-CD2 4.21Å; Y543-L547 WeakPolarHBondContact O-CB 3.49Å; Y543-L547 PolarHBondContact O-N 3.11Å; L547-R549 VanDerWaalsContact C-N 3.33Å; L547-R549 PolarHBondContact O-N 3.31Å; L547-S550 PolarHBondContact O-N 3Å; L547-S550 VanDerWaalsContact O-N 3.14Å; L547-L551 HydrophobicContact CD1-CD1 4.06Å; L547-L551 HydrophobicContact CD1-CG 4.02Å; L547-L551 HydrophobicContact CG-CD1 3.95Å; L547-L551 HydrophobicContact CG-CG 4.38Å; L547-L551 WeakPolarHBondContact O-CG 3.06Å; L547-L551 PolarHBondContact O-N 3.27Å; L547-I587 HydrophobicContact CD1-CD1 3.87Å
548L93.7Very high79.3Confident0 Ų041.9 Ų41.90%022%0.217CC..Hα-helixtrans-59.9-44.4178.5-72172.1000111.1L10 L509 L515 G544 S550 L551 F552 W627 I628 V631 V632L10-L548 HydrophobicContact CD1-CD2 4.28Å; L509-L548 HydrophobicContact CD1-CD2 3.98Å; L515-L548 HydrophobicContact CD2-CD1 4.38Å; G544-L548 VanDerWaalsContact O-CB 3.32Å; G544-L548 WeakPolarHBondContact O-CB 3.3Å; G544-L548 WeakPolarHBondContact O-CG 3.4Å; G544-L548 PolarHBondContact O-N 3.41Å; L548-S550 VanDerWaalsContact C-N 3.3Å; L548-S550 PolarHBondContact O-N 3.45Å; L548-L551 PolarHBondContact O-N 3.41Å; L548-F552 VanDerWaalsContact O-CD2 3.28Å; L548-F552 WeakPolarHBondContact O-CD2 3.48Å; L548-F552 PolarHBondContact O-N 3.46Å; L548-W627 HydrophobicContact CD1-CE3 4.13Å; L548-W627 HydrophobicContact CD1-CZ3 3.74Å; L548-W627 HydrophobicContact CD2-CH2 4.27Å; L548-W627 HydrophobicContact CD2-CZ3 4.06Å; L548-W627 HydrophobicContact CG-CZ3 4.48Å; L548-I628 HydrophobicContact CD2-CG1 4.46Å; L548-I628 HydrophobicContact CD2-CG2 4.48Å; L548-V631 HydrophobicContact CB-CG1 3.81Å; L548-V631 HydrophobicContact CD1-CB 4.09Å; L548-V631 HydrophobicContact CD1-CG1 3.99Å; L548-V631 HydrophobicContact CD1-CG2 4.02Å; L548-V632 HydrophobicContact CB-CG2 4.45Å
549R90.5Very high77.4Confident10 Ų1045.9 Ų45.94%0.03825%0.248CC..Hα-helixtrans-61.4-42.1175.9-70.7-177.766.170.3-4.8111.6F545 V546 L547 L551 F552 T553 N580 V631 V632 C635F545-R549 HydrophobicContact CE1-CG 4.47Å; F545-R549 VanDerWaalsContact CZ-CD 3.43Å; F545-R549 WeakPolarHBondContact O-CG 3.26Å; F545-R549 PolarHBondContact O-N 3.43Å; F545-R549 VanDerWaalsContact O-N 3.11Å; V546-R549 PolarHBondContact O-N 3.02Å; L547-R549 VanDerWaalsContact C-N 3.33Å; L547-R549 PolarHBondContact O-N 3.31Å; R549-L551 PolarHBondContact O-N 3.31Å; R549-F552 PolarHBondContact O-N 3.11Å; R549-T553 WeakPolarHBondContact O-CA 3.44Å; R549-T553 WeakPolarHBondContact O-CB 3.31Å; R549-T553 PolarHBondContact O-N 3.43Å; R549-T553 PolarHBondContact O-OG1 3.07Å; R549-N580 PolarHBondContact NE-O 2.67Å; R549-N580 PolarHBondContact NH2-O 3.21Å; R549-V631 HydrophobicContact CG-CG1 4.04Å; R549-V631 PolarHBondContact NH1-O 2.88Å; R549-V632 PolarHBondContact NH1-O 2.93Å; R549-C635 PolarHBondContact NH1-SG 3.24Å
550S90.8Very high74.8Confident8 Ų848.6 Ų48.66%0.05627%0.269CS..Hα-helixtrans-66.4-34.7179.8-54.90000113.3V546 L547 L548 F552 L585V546-S550 VanDerWaalsContact O-CB 3.31Å; V546-S550 WeakPolarHBondContact O-CB 3.26Å; V546-S550 PolarHBondContact O-N 3.33Å; V546-S550 PolarHBondContact O-OG 3Å; L547-S550 PolarHBondContact O-N 3Å; L547-S550 VanDerWaalsContact O-N 3.14Å; L548-S550 VanDerWaalsContact C-N 3.3Å; L548-S550 PolarHBondContact O-N 3.45Å; S550-F552 VanDerWaalsContact C-N 3.32Å; S550-F552 PolarHBondContact O-N 2.99Å; S550-L585 WeakPolarHBondContact CB-O 3.2Å; S550-L585 PolarHBondContact OG-N 2.7Å
551L92Very high72Confident2 Ų252.3 Ų52.31%0.0129%0.292CS..Hα-helixtrans-68.3-30.2177.9-76.1167.9000113.2L10 F12 L547 L548 R549 I587 I593L10-L551 HydrophobicContact CD1-CD1 4.49Å; L10-L551 HydrophobicContact CD2-CD1 3.85Å; F12-L551 HydrophobicContact CD1-CD1 4.21Å; F12-L551 HydrophobicContact CE1-CD1 4.43Å; F12-L551 HydrophobicContact CG-CD2 4.48Å; L547-L551 HydrophobicContact CD1-CD1 4.06Å; L547-L551 HydrophobicContact CD1-CG 4.02Å; L547-L551 HydrophobicContact CG-CD1 3.95Å; L547-L551 HydrophobicContact CG-CG 4.38Å; L547-L551 WeakPolarHBondContact O-CG 3.06Å; L547-L551 PolarHBondContact O-N 3.27Å; L548-L551 PolarHBondContact O-N 3.41Å; R549-L551 PolarHBondContact O-N 3.31Å; L551-I587 HydrophobicContact CB-CD1 4.35Å; L551-I587 HydrophobicContact CD2-CD1 3.58Å; L551-I587 HydrophobicContact CD2-CG2 4.27Å; L551-I587 HydrophobicContact CG-CD1 3.66Å; L551-I593 HydrophobicContact CB-CD1 4.19Å; L551-I593 HydrophobicContact CD2-CD1 3.85Å; L551-I593 HydrophobicContact CD2-CG1 4.14Å
552F88.9Confident69Low6 Ų659.1 Ų59.13%0.02633%0.329CS..Hα-helixtrans-112.3-19.1-172.8-69.8-75.8000114.4L10 L548 R549 S550 F606 A611 F614 L618 I628 V632L10-F552 HydrophobicContact CD1-CE2 3.61Å; L10-F552 HydrophobicContact CD1-CZ 3.72Å; L548-F552 VanDerWaalsContact O-CD2 3.28Å; L548-F552 WeakPolarHBondContact O-CD2 3.48Å; L548-F552 PolarHBondContact O-N 3.46Å; R549-F552 PolarHBondContact O-N 3.11Å; S550-F552 VanDerWaalsContact C-N 3.32Å; S550-F552 PolarHBondContact O-N 2.99Å; F552-F606 HydrophobicContact CE1-CE2 4.02Å; F552-F606 AromaticContact CE1-CZ 3.67Å; F552-F606 HydrophobicContact CE1-CZ 3.67Å; F552-F606 HydrophobicContact CZ-CZ 4.19Å; F552-A611 HydrophobicContact CD1-CB 4.14Å; F552-F614 HydrophobicContact CB-CD1 4.34Å; F552-F614 HydrophobicContact CB-CG 4.2Å; F552-F614 HydrophobicContact CD1-CB 3.4Å; F552-F614 VanDerWaalsContact CD1-CB 3.4Å; F552-F614 HydrophobicContact CD1-CD2 4.33Å; F552-F614 AromaticContact CD1-CG 3.93Å; F552-F614 HydrophobicContact CD1-CG 3.93Å; F552-F614 HydrophobicContact CE1-CB 3.95Å; F552-F614 HydrophobicContact CG-CB 4.32Å; F552-F614 HydrophobicContact CG-CG 4.4Å; F552-L618 HydrophobicContact CE1-CD1 4.35Å; F552-L618 HydrophobicContact CE1-CD2 4.31Å; F552-L618 HydrophobicContact CZ-CD1 4.46Å; F552-L618 HydrophobicContact CZ-CD2 4.35Å; F552-I628 HydrophobicContact CD2-CG2 3.96Å; F552-I628 HydrophobicContact CE2-CG2 3.44Å; F552-I628 VanDerWaalsContact CE2-CG2 3.44Å; F552-I628 HydrophobicContact CZ-CG2 3.95Å; F552-V632 HydrophobicContact CB-CB 4.49Å; F552-V632 HydrophobicContact CB-CG1 3.62Å; F552-V632 HydrophobicContact CB-CG2 4.03Å; F552-V632 HydrophobicContact CD2-CG2 3.73Å; F552-V632 HydrophobicContact CG-CG1 4.4Å; F552-V632 HydrophobicContact CG-CG2 4.15Å
553T78.7Confident65.7Low44 Ų4465.5 Ų65.527%0.2737%0.368SS..  trans-111.8108.7-177.3-43.20000109.4R549 I584R549-T553 WeakPolarHBondContact O-CA 3.44Å; R549-T553 WeakPolarHBondContact O-CB 3.31Å; R549-T553 PolarHBondContact O-N 3.43Å; R549-T553 PolarHBondContact O-OG1 3.07Å; T553-I584 HydrophobicContact CG2-CD1 3.54Å; T553-I584 WeakPolarHBondContact O-CG2 3.38Å
554R68.4Low62.4Low175 Ų17572.3 Ų72.366%0.6640%0.404SS*.  trans-81128178-163174.784.9174.98.9110.3L556R554-L556 PolarHBondContact O-N 2.67Å
555R57.4Low59.3Low127 Ų12778.8 Ų78.848%0.47945%0.447SS..  trans-66.5105.1157.2-87.3-168.8176.8175.62.4107.8T557 D582 I584R555-T557 PolarHBondContact O-N 3.49Å; R555-T557 VanDerWaalsContact O-N 3.15Å; R555-D582 PolarHBondContact NH2-O 2.95Å; R555-I584 HydrophobicContact CG-CG2 4.25Å
556L46.3Very low55.9Low126 Ų12683.4 Ų83.466%0.6648%0.479SS*.  trans-68105.7156.2-69.4170.2000105.3R554 A558R554-L556 PolarHBondContact O-N 2.67Å; L556-A558 PolarHBondContact O-N 2.79Å
557T39.1Very low52.7Low131 Ų13190.5 Ų90.580%0.80452%0.517SS*.  trans-59.894.8159.933.70000106.2R555 S559R555-T557 PolarHBondContact O-N 3.49Å; R555-T557 VanDerWaalsContact O-N 3.15Å; T557-S559 VanDerWaalsContact C-N 3.31Å; T557-S559 PolarHBondContact O-N 3.48Å
558A32Very low49.4Very low88 Ų8897.6 Ų97.673%0.72756%0.555SS**  trans-61.4100.3171.400000106.5L556 S560L556-A558 PolarHBondContact O-N 2.79Å; A558-S560 PolarHBondContact O-N 3.15Å
559S28.8Very low46.2Very low129 Ų129100.7 Ų100.790%0.90259%0.586SS**  trans-63.885.9154.1-790000106.5T557T557-S559 VanDerWaalsContact C-N 3.31Å; T557-S559 PolarHBondContact O-N 3.48Å
560S26.8Very low43.1Very low93 Ų93108.1 Ų108.165%0.6563%0.627SS**  trans-133.387.4164.8-160.40000108.6A558A558-S560 PolarHBondContact O-N 3.15Å
561N26.7Very low40.1Very low150 Ų150113.6 Ų113.680%0.80266%0.656SS**  trans-44.4144.5144.4-72-30.2000109.7
562N25.4Very low37.1Very low145 Ų145121.7 Ų121.778%0.77570%0.695SS**  trans61.493.2161.2-68.8-13.1000118.2
563T24.7Very low34.1Very low139 Ų139128.3 Ų128.385%0.85373%0.731SS**  -145.6113.812645.40000109.6
564N24.5Very low31.8Very low143 Ų143131 Ų13177%0.76574%0.744SS**  trans-53.1139.3173.1-73.2-38.8000111.5S566N564-S566 PolarHBondContact O-N 2.84Å; N564-S566 VanDerWaalsContact O-N 3.16Å
565P29.4Very low30Very low137 Ų137126.7 Ų126.789%0.8975%0.746SS**  trans-82.692.8172.232.4-28.6000108.8
566S23.5Very low28.5Very low99 Ų99131.6 Ų131.669%0.69276%0.764SS**  trans-133.6123162.753.60000111.4N564N564-S566 PolarHBondContact O-N 2.84Å; N564-S566 VanDerWaalsContact O-N 3.16Å
567N23.9Very low27.8Very low149 Ų149131.6 Ų131.680%0.79777%0.765SS**  trans80.3128.5159.7-86.9-7.2000122
568N26.1Very low27.7Very low149 Ų149130.5 Ų130.580%0.79775%0.754SS**  trans91.2103.6141.9-70.5-7.3000119.6
569G25.8Very low27.9Very low64 Ų64134 Ų13466%0.6676%0.76SS**  101.4102.899.600000116.4N571G569-N571 PolarHBondContact O-N 2.85Å
570N26.5Very low28.8Very low166 Ų166129.9 Ų129.989%0.88873%0.727SS**  trans39.679.6139.3-58.6-9.5000117
571N27.4Very low29.9Very low124 Ų124128.5 Ų128.566%0.66372%0.715SS**  trans-135.284.8153.6-1321.2000108.6G569 D573G569-N571 PolarHBondContact O-N 2.85Å; N571-D573 PolarHBondContact O-N 2.79Å; N571-D573 VanDerWaalsContact O-N 3.15Å
572M28Very low31.6Very low171 Ų171125.8 Ų125.884%0.84270%0.701SS**G310 helixtrans-70.12.5-179.4-104.6-76.8-171.600113.6
573D27.6Very low33.8Very low146 Ų146120.3 Ų120.378%0.78167%0.67SS**G310 helixtrans-91-0.5176.6-74-23.5000114.4N571N571-D573 PolarHBondContact O-N 2.79Å; N571-D573 VanDerWaalsContact O-N 3.15Å
574N29Very low36.5Very low100 Ų100114.2 Ų114.254%0.53563%0.632SS.*G310 helixtrans-10114.2172.8-75.3-15.4000113.9R576 N577N574-R576 PolarHBondContact O-N 3.11Å; N574-N577 WeakPolarHBondContact O-CB 3.32Å; N574-N577 PolarHBondContact O-N 3.45Å; N574-N577 PolarHBondContact O-ND2 3.08Å; N574-N577 PolarHBondContact O-OD1 2.83Å
575A30.3Very low39.5Very low84 Ų84107.8 Ų107.869%0.69460%0.598SS**THydrogen-bonded Turntrans-70.12.3173.400000114N577A575-N577 PolarHBondContact O-N 2.99Å
576R27.4Very low42.4Very low231 Ų231109.7 Ų109.787%0.87260%0.595SS**THydrogen-bonded Turntrans-83.324.8157.4-75-173.6178150.60.7112.6N574 D578N574-R576 PolarHBondContact O-N 3.11Å; R576-D578 PolarHBondContact O-N 2.87Å
577N31.6Very low45.7Very low125 Ų125106 Ų10667%0.66857%0.567SS**  trans-60.879.4164.2-82.1-11.9000109.5N574 A575 L579N574-N577 WeakPolarHBondContact O-CB 3.32Å; N574-N577 PolarHBondContact O-N 3.45Å; N574-N577 PolarHBondContact O-ND2 3.08Å; N574-N577 PolarHBondContact O-OD1 2.83Å; A575-N577 PolarHBondContact O-N 2.99Å; N577-L579 PolarHBondContact O-N 2.9Å; N577-L579 VanDerWaalsContact O-N 3.16Å
578D36.4Very low49Very low108 Ų108100.5 Ų100.558%0.57854%0.54SS*.  50.456.6122.2-78.2-8.7000116.7R576 N580 T581R576-D578 PolarHBondContact O-N 2.87Å; D578-N580 PolarHBondContact O-N 3.08Å; D578-T581 WeakPolarHBondContact CB-OG1 3.43Å
579L36.9Very low52.2Low163 Ų16394.8 Ų94.885%0.85352%0.516SS*.THydrogen-bonded Turntrans-562.3161.6-78.7158000114.6N577N577-L579 PolarHBondContact O-N 2.9Å; N577-L579 VanDerWaalsContact O-N 3.16Å
580N47.5Very low55.5Low41 Ų4193.3 Ų93.322%0.21949%0.492CS..THydrogen-bonded Turntrans-127.10.6-168.9-83.8-25.8000115R549 D578R549-N580 PolarHBondContact NE-O 2.67Å; R549-N580 PolarHBondContact NH2-O 3.21Å; D578-N580 PolarHBondContact O-N 3.08Å
581T48.8Very low58.8Low64 Ų6485.4 Ų85.439%0.39345%0.45SS..SBendtrans-87.5-16.6-177.2-43.80000112.6D578 I584D578-T581 WeakPolarHBondContact CB-OG1 3.43Å; T581-I584 WeakPolarHBondContact O-CD1 3.34Å
582D62.7Low62.1Low93 Ų9379.7 Ų79.750%0.49742%0.419SS..SBendtrans-94.2-16.4-169-70-32.4000116.4R555 I584R555-D582 PolarHBondContact NH2-O 2.95Å; D582-I584 PolarHBondContact O-N 3.29Å
583Q72.9Confident65.3Low30 Ų3071.5 Ų71.514%0.1438%0.379CS..  trans-83.753.5-179.3-64-179.117.400113.2F530 V546F530-Q583 HydrophobicContact CD1-CB 4.43Å; F530-Q583 HydrophobicContact CD1-CG 4.46Å; F530-Q583 VanDerWaalsContact CE1-CA 3.47Å; F530-Q583 HydrophobicContact CE1-CB 4.05Å; F530-Q583 HydrophobicContact CE1-CG 4.42Å; F530-Q583 HydrophobicContact CE2-CG 4.49Å; F530-Q583 HydrophobicContact CZ-CB 4.22Å; F530-Q583 HydrophobicContact CZ-CG 4.43Å; V546-Q583 HydrophobicContact CG2-CB 4.36Å
584I80.4Confident68.5Low11 Ų1164.9 Ų64.96%0.05634%0.344CS..  trans-115.6123.6179.6-63.9171.6000108.7T553 R555 T581 D582T553-I584 HydrophobicContact CG2-CD1 3.54Å; T553-I584 WeakPolarHBondContact O-CG2 3.38Å; R555-I584 HydrophobicContact CG-CG2 4.25Å; T581-I584 WeakPolarHBondContact O-CD1 3.34Å; D582-I584 PolarHBondContact O-N 3.29Å
585L88.3Confident71.7Confident8 Ų860.3 Ų60.34%0.04232%0.319CS..  trans-92.9152175.2-60.3179000110.6L466 L526 E529 F530 V546 S550 I587L466-L585 HydrophobicContact CB-CD1 3.64Å; L466-L585 HydrophobicContact CD1-CD1 4.2Å; L466-L585 HydrophobicContact CG-CD1 4.46Å; L526-L585 HydrophobicContact CD2-CD2 4.35Å; E529-L585 HydrophobicContact CB-CD2 4.38Å; E529-L585 WeakPolarHBondContact OE2-CD2 3.18Å; F530-L585 HydrophobicContact CE1-CD2 3.63Å; F530-L585 HydrophobicContact CE1-CG 4.27Å; F530-L585 HydrophobicContact CZ-CD2 3.9Å; F530-L585 HydrophobicContact CZ-CG 4.42Å; V546-L585 HydrophobicContact CG1-CD1 3.67Å; V546-L585 HydrophobicContact CG1-CG 3.79Å; S550-L585 WeakPolarHBondContact CB-O 3.2Å; S550-L585 PolarHBondContact OG-N 2.7Å; L585-I587 PolarHBondContact O-N 2.73Å
586E88.7Confident74.7Confident177 Ų17756.9 Ų56.983%0.82729%0.29SS*.  trans-78.1120.8175.4-171.2171.6-174.400110.1
587I93.1Very high77.6Confident21 Ų2147.5 Ų47.511%0.10826%0.257CS..  trans-111133.6175.1-66.9-174.8000108.5A468 L547 L551 L585 G589 T591 A608A468-I587 HydrophobicContact CB-CG2 4.12Å; L547-I587 HydrophobicContact CD1-CD1 3.87Å; L551-I587 HydrophobicContact CB-CD1 4.35Å; L551-I587 HydrophobicContact CD2-CD1 3.58Å; L551-I587 HydrophobicContact CD2-CG2 4.27Å; L551-I587 HydrophobicContact CG-CD1 3.66Å; L585-I587 PolarHBondContact O-N 2.73Å; I587-G589 PolarHBondContact O-N 3.28Å; I587-T591 HydrophobicContact CG2-CG2 4.21Å; I587-A608 HydrophobicContact CG2-CB 4.15Å
588P94.6Very high80Confident35 Ų3542.9 Ų42.923%0.22724%0.239CC..  trans-55.2131.8177.7-24.131.1000112.3K467 H590 T591K467-P588 WeakPolarHBondContact O-CD 3.35Å; P588-H590 WeakPolarHBondContact CB-CE1 3.47Å; P588-H590 PolarHBondContact O-N 3.46Å; P588-H590 VanDerWaalsContact O-N 3.11Å; P588-T591 VanDerWaalsContact O-CB 3.24Å; P588-T591 WeakPolarHBondContact O-CB 3.23Å; P588-T591 PolarHBondContact O-N 2.8Å; P588-T591 PolarHBondContact O-OG1 3.15Å
589G93Very high82.2Confident29 Ų2941.3 Ų41.330%0.29924%0.236SC..THydrogen-bonded Turntrans-62.1-23.3-175.300000114.2I587 T591 R609I587-G589 PolarHBondContact O-N 3.28Å; G589-T591 VanDerWaalsContact C-N 3.33Å; G589-R609 VanDerWaalsContact O-CB 3.31Å; G589-R609 WeakPolarHBondContact O-CB 3.48Å; G589-R609 VanDerWaalsContact O-CG 3.22Å; G589-R609 WeakPolarHBondContact O-CG 3.44Å; G589-R609 PolarHBondContact O-N 3.39Å
590H94Very high84.4Confident33 Ų3335.2 Ų35.215%0.15321%0.213CC..THydrogen-bonded Turntrans-85.10.217865.1-87.1000114.3R15 E17 P588 P592R15-H590 PolarHBondContact O-NE2 2.72Å; E17-H590 WeakPolarHBondContact CA-CD2 3.45Å; E17-H590 HydrophobicContact CB-CB 4.22Å; E17-H590 HydrophobicContact CG-CB 3.94Å; E17-H590 PolarHBondContact N-NE2 2.86Å; P588-H590 WeakPolarHBondContact CB-CE1 3.47Å; P588-H590 PolarHBondContact O-N 3.46Å; P588-H590 VanDerWaalsContact O-N 3.11Å; H590-P592 WeakPolarHBondContact O-CD 3.33Å
591T96Very high86.4Confident0 Ų037 Ų370%022%0.217CC..  trans-62.8114.2177.6-64.70000110.2F12 A468 I587 P588 G589 L607 A608F12-T591 HydrophobicContact CB-CG2 4.12Å; F12-T591 HydrophobicContact CD2-CG2 4.09Å; F12-T591 HydrophobicContact CG-CG2 4.49Å; A468-T591 HydrophobicContact CB-CG2 3.99Å; I587-T591 HydrophobicContact CG2-CG2 4.21Å; P588-T591 VanDerWaalsContact O-CB 3.24Å; P588-T591 WeakPolarHBondContact O-CB 3.23Å; P588-T591 PolarHBondContact O-N 2.8Å; P588-T591 PolarHBondContact O-OG1 3.15Å; G589-T591 VanDerWaalsContact C-N 3.33Å; T591-L607 CarbonylContact O-C 3.54Å; T591-L607 WeakPolarHBondContact O-CA 3.35Å; T591-A608 PolarHBondContact O-N 3.18Å
592P96.2Very high88.4Confident3 Ų335.2 Ų35.22%0.01921%0.206CC..EExtended strand (participates in β ladder)trans-71.2132.4176.1-14.529.9000111F12 F13 H590 L607F12-P592 WeakPolarHBondContact CA-O 3.38Å; F12-P592 VanDerWaalsContact CB-O 3.23Å; F12-P592 WeakPolarHBondContact CB-O 3.47Å; F13-P592 HydrophobicContact CB-CG 4.12Å; F13-P592 HydrophobicContact CD2-CB 4.31Å; F13-P592 PolarHBondContact N-O 3.07Å; F13-P592 VanDerWaalsContact N-O 3.15Å; H590-P592 WeakPolarHBondContact O-CD 3.33Å; P592-L607 HydrophobicContact CB-CD2 4.35Å; P592-L607 HydrophobicContact CG-CD2 4.29Å
593I95.8Very high89.7Confident0 Ų033.7 Ų33.70%020%0.198CC..EExtended strand (participates in β ladder)trans-116.1133.5175.3-58.4171.3000108L10 S11 F12 L551 R605 F606 A608L10-I593 HydrophobicContact CD1-CG2 4.02Å; L10-I593 HydrophobicContact CD2-CG2 4.41Å; L10-I593 HydrophobicContact CG-CG2 4.11Å; S11-I593 CarbonylContact O-C 3.48Å; S11-I593 WeakPolarHBondContact O-CA 3.09Å; F12-I593 HydrophobicContact CB-CG1 4.41Å; L551-I593 HydrophobicContact CB-CD1 4.19Å; L551-I593 HydrophobicContact CD2-CD1 3.85Å; L551-I593 HydrophobicContact CD2-CG1 4.14Å; I593-R605 VanDerWaalsContact O-CA 3.3Å; I593-R605 WeakPolarHBondContact O-CA 3.33Å; I593-F606 HydrophobicContact CB-CD2 4.33Å; I593-F606 HydrophobicContact CB-CE1 4.41Å; I593-F606 HydrophobicContact CB-CE2 3.94Å; I593-F606 HydrophobicContact CB-CZ 3.96Å; I593-F606 HydrophobicContact CD1-CD2 4.42Å; I593-F606 HydrophobicContact CD1-CE2 3.78Å; I593-F606 HydrophobicContact CD1-CZ 4.39Å; I593-F606 HydrophobicContact CG1-CE2 4.43Å; I593-F606 HydrophobicContact CG2-CE1 4.13Å; I593-F606 HydrophobicContact CG2-CE2 4.07Å; I593-F606 HydrophobicContact CG2-CZ 3.64Å; I593-F606 PolarHBondContact N-O 3.19Å; I593-F606 PolarHBondContact O-N 2.88Å; I593-A608 HydrophobicContact CD1-CB 4.04Å
594I95.4Very high90.6Very high7 Ų734.1 Ų34.14%0.03620%0.201CC..EExtended strand (participates in β ladder)trans-124.5128.5177.7-57.4174000108.3L10 S11 F13 A67 P602 D604 R605L10-I594 CarbonylContact C-O 3.54Å; L10-I594 WeakPolarHBondContact CA-O 3.31Å; S11-I594 PolarHBondContact N-O 3.45Å; S11-I594 PolarHBondContact O-N 2.92Å; F13-I594 HydrophobicContact CD2-CD1 4.39Å; F13-I594 HydrophobicContact CE2-CD1 3.53Å; F13-I594 HydrophobicContact CZ-CD1 4.34Å; A67-I594 HydrophobicContact CB-CD1 3.74Å; A67-I594 HydrophobicContact CB-CG1 4.24Å; A67-I594 HydrophobicContact CB-CG2 4.11Å; A67-I594 WeakPolarHBondContact O-CD1 3.34Å; I594-P602 HydrophobicContact CG2-CB 4.04Å; I594-P602 HydrophobicContact CG2-CG 4.43Å; I594-D604 WeakPolarHBondContact CA-O 3.47Å; I594-R605 HydrophobicContact CG1-CB 4.41Å; I594-R605 HydrophobicContact CG1-CG 4.08Å
595L94.8Very high91.2Very high4 Ų434.9 Ų34.92%0.02120%0.203CC..EExtended strand (participates in β ladder)trans-100.7129.4170.5-60.7171.7000107.9L10 P602 L603 D604 F606 L618 I628L10-L595 HydrophobicContact CB-CD2 4.27Å; L10-L595 HydrophobicContact CD1-CD2 3.88Å; L10-L595 HydrophobicContact CG-CD2 4.15Å; L595-P602 CarbonylContact O-C 3.57Å; L595-L603 PolarHBondContact O-N 3.21Å; L595-D604 HydrophobicContact CD1-CB 4.41Å; L595-D604 PolarHBondContact N-O 2.79Å; L595-D604 PolarHBondContact O-N 2.99Å; L595-F606 HydrophobicContact CD1-CE1 3.9Å; L595-F606 HydrophobicContact CD1-CZ 4.46Å; L595-F606 HydrophobicContact CG-CE1 4.15Å; L595-L618 HydrophobicContact CD1-CD2 3.23Å; L595-L618 HydrophobicContact CD2-CD2 4.2Å; L595-L618 HydrophobicContact CG-CD2 4.35Å; L595-I628 HydrophobicContact CD2-CD1 3.84Å
596S93.3Very high91.4Very high11 Ų1135 Ų358%0.07720%0.203CC..EExtended strand (participates in β ladder)trans-124.4149178-64.60000111.1R9 G600 R601R9-S596 PolarHBondContact N-O 3.06Å; R9-S596 PolarHBondContact O-N 2.72Å; S596-G600 PolarHBondContact OG-O 3.45Å; S596-R601 CarbonylContact C-O 3.59Å; S596-R601 WeakPolarHBondContact CA-O 3.46Å; S596-R601 WeakPolarHBondContact CB-O 3.43Å
597D88.9Confident91.6Very high34 Ų3427.8 Ų27.818%0.18217%0.17CC..  trans-71.2175.5166.375.310.4000110.6S599 G600 R601 L603D597-S599 VanDerWaalsContact CG-OG 3.3Å; D597-S599 PolarHBondContact O-N 3.18Å; D597-S599 VanDerWaalsContact O-N 3.17Å; D597-S599 VanDerWaalsContact OD1-CA 3.31Å; D597-S599 WeakPolarHBondContact OD1-CA 3.38Å; D597-S599 VanDerWaalsContact OD1-CB 3.3Å; D597-S599 WeakPolarHBondContact OD1-CB 3.34Å; D597-S599 PolarHBondContact OD1-N 3.16Å; D597-S599 PolarHBondContact OD1-OG 3.41Å; D597-S599 PolarHBondContact OD2-OG 2.88Å; D597-G600 PolarHBondContact O-N 2.86Å; D597-G600 PolarHBondContact OD1-N 2.95Å; D597-R601 PolarHBondContact N-O 2.89Å; D597-R601 WeakPolarHBondContact OD1-CB 3.35Å; D597-R601 PolarHBondContact OD1-N 3.18Å; D597-L603 HydrophobicContact CB-CD1 4.08Å; D597-L603 HydrophobicContact CB-CD2 4.16Å; D597-L603 HydrophobicContact CB-CG 4.22Å
598G81.8Confident91.6Very high28 Ų2827.5 Ų27.529%0.28917%0.172SC..THydrogen-bonded Turntrans-73.4-1.3179.800000115.7K6 K7 G600K6-G598 WeakPolarHBondContact CB-O 3.09Å; K6-G598 WeakPolarHBondContact CD-O 3.42Å; K7-G598 WeakPolarHBondContact O-CA 3.4Å; G598-G600 VanDerWaalsContact C-N 3.31Å
599S82.3Confident91.4Very high75 Ų7531.8 Ų31.852%0.52418%0.183SC..THydrogen-bonded Turntrans-84.5-10164.877.70000112.7D597 R601D597-S599 VanDerWaalsContact CG-OG 3.3Å; D597-S599 PolarHBondContact O-N 3.18Å; D597-S599 VanDerWaalsContact O-N 3.17Å; D597-S599 VanDerWaalsContact OD1-CA 3.31Å; D597-S599 WeakPolarHBondContact OD1-CA 3.38Å; D597-S599 VanDerWaalsContact OD1-CB 3.3Å; D597-S599 WeakPolarHBondContact OD1-CB 3.34Å; D597-S599 PolarHBondContact OD1-N 3.16Å; D597-S599 PolarHBondContact OD1-OG 3.41Å; D597-S599 PolarHBondContact OD2-OG 2.88Å; S599-R601 PolarHBondContact OG-N 2.88Å
600G83.9Confident91.2Very high36 Ų3634 Ų3437%0.37119%0.188SC..SBendtrans92.2-4.7-172.800000113.3S596 D597 G598 P602S596-G600 PolarHBondContact OG-O 3.45Å; D597-G600 PolarHBondContact O-N 2.86Å; D597-G600 PolarHBondContact OD1-N 2.95Å; G598-G600 VanDerWaalsContact C-N 3.31Å; G600-P602 WeakPolarHBondContact O-CD 3.5Å
601R88.7Confident90.8Very high79 Ų7932.5 Ų32.530%0.29818%0.181SC..  trans-66125.6-179.4-175.4-177.8-177.4-165.70.6110.2T89 G106 H108 S596 D597 S599 L603T89-R601 HydrophobicContact CG2-CG 4.08Å; T89-R601 PolarHBondContact OG1-NE 3.23Å; T89-R601 PolarHBondContact OG1-NH2 2.75Å; G106-R601 PolarHBondContact O-NH2 2.95Å; H108-R601 PolarHBondContact O-NH2 2.79Å; S596-R601 CarbonylContact C-O 3.59Å; S596-R601 WeakPolarHBondContact CA-O 3.46Å; S596-R601 WeakPolarHBondContact CB-O 3.43Å; D597-R601 PolarHBondContact N-O 2.89Å; D597-R601 WeakPolarHBondContact OD1-CB 3.35Å; D597-R601 PolarHBondContact OD1-N 3.18Å; S599-R601 PolarHBondContact OG-N 2.88Å; R601-L603 PolarHBondContact O-N 3.03Å
602P92.2Very high89.6Confident26 Ų2637.7 Ų37.717%0.16922%0.218CC..EExtended strand (participates in β ladder)trans-62.4126.5174.6-24.837.3000111.6A67 D88 I594 L595 G600A67-P602 HydrophobicContact CB-CB 3.7Å; A67-P602 HydrophobicContact CB-CG 3.7Å; D88-P602 HydrophobicContact CB-CB 4.46Å; D88-P602 HydrophobicContact CB-CG 3.9Å; I594-P602 HydrophobicContact CG2-CB 4.04Å; I594-P602 HydrophobicContact CG2-CG 4.43Å; L595-P602 CarbonylContact O-C 3.57Å; G600-P602 WeakPolarHBondContact O-CD 3.5Å
603L90.3Very high88.7Confident60 Ų6040.7 Ų40.731%0.31424%0.239SC..EExtended strand (participates in β ladder)trans-95.1-38.5174.8-61.5178.8000111.6L595 D597 R601 C621 S622L595-L603 PolarHBondContact O-N 3.21Å; D597-L603 HydrophobicContact CB-CD1 4.08Å; D597-L603 HydrophobicContact CB-CD2 4.16Å; D597-L603 HydrophobicContact CB-CG 4.22Å; R601-L603 PolarHBondContact O-N 3.03Å; L603-C621 HydrophobicContact CB-CB 4.49Å; L603-C621 HydrophobicContact CD1-CB 4.14Å; L603-S622 WeakPolarHBondContact CD2-O 3.44Å
604D90.5Very high88Confident40 Ų4042.2 Ų42.221%0.21425%0.246CC..EExtended strand (participates in β ladder)trans-155.4155.7177.6-163.811.6000111.3I594 L595 R617I594-D604 WeakPolarHBondContact CA-O 3.47Å; L595-D604 HydrophobicContact CD1-CB 4.41Å; L595-D604 PolarHBondContact N-O 2.79Å; L595-D604 PolarHBondContact O-N 2.99Å; D604-R617 IonicContact OD1-NH1 3.1Å; D604-R617 PolarHBondContact OD1-NH1 2.77Å; D604-R617 WeakPolarHBondContact OD2-CD 3.47Å; D604-R617 WeakPolarHBondContact OD2-CG 3.39Å; D604-R617 IonicContact OD2-CZ 3.73Å; D604-R617 IonicContact OD2-NE 3.87Å; D604-R617 IonicContact OD2-NH1 2.79Å; D604-R617 PolarHBondContact OD2-NH1 3.2Å
605R92.5Very high87.4Confident27 Ų2743.5 Ų43.510%0.10226%0.255CS..EExtended strand (participates in β ladder)trans-140132.4175.5179.9-169.6-174.2-95.516110E64 H65 H66 I593 I594E64-R605 VanDerWaalsContact C-NH1 3.35Å; E64-R605 PolarHBondContact O-NH1 2.78Å; H65-R605 WeakPolarHBondContact O-CD 3.41Å; H66-R605 WeakPolarHBondContact O-CD 3.31Å; H66-R605 PolarHBondContact O-NE 2.86Å; I593-R605 VanDerWaalsContact O-CA 3.3Å; I593-R605 WeakPolarHBondContact O-CA 3.33Å; I594-R605 HydrophobicContact CG1-CB 4.41Å; I594-R605 HydrophobicContact CG1-CG 4.08Å
606F92.5Very high87Confident9 Ų946.7 Ų46.74%0.03927%0.274CS..EExtended strand (participates in β ladder)trans-154.3170.4177.753.5-80000110.7F552 I593 L595 A611F552-F606 HydrophobicContact CE1-CE2 4.02Å; F552-F606 AromaticContact CE1-CZ 3.67Å; F552-F606 HydrophobicContact CE1-CZ 3.67Å; F552-F606 HydrophobicContact CZ-CZ 4.19Å; I593-F606 HydrophobicContact CB-CD2 4.33Å; I593-F606 HydrophobicContact CB-CE1 4.41Å; I593-F606 HydrophobicContact CB-CE2 3.94Å; I593-F606 HydrophobicContact CB-CZ 3.96Å; I593-F606 HydrophobicContact CD1-CD2 4.42Å; I593-F606 HydrophobicContact CD1-CE2 3.78Å; I593-F606 HydrophobicContact CD1-CZ 4.39Å; I593-F606 HydrophobicContact CG1-CE2 4.43Å; I593-F606 HydrophobicContact CG2-CE1 4.13Å; I593-F606 HydrophobicContact CG2-CE2 4.07Å; I593-F606 HydrophobicContact CG2-CZ 3.64Å; I593-F606 PolarHBondContact N-O 3.19Å; I593-F606 PolarHBondContact O-N 2.88Å; L595-F606 HydrophobicContact CD1-CE1 3.9Å; L595-F606 HydrophobicContact CD1-CZ 4.46Å; L595-F606 HydrophobicContact CG-CE1 4.15Å; F606-A611 HydrophobicContact CD2-CB 4.34Å; F606-A611 HydrophobicContact CE2-CB 3.96Å
607L93.3Very high86.5Confident26 Ų2649.4 Ų49.414%0.13628%0.283CS..EExtended strand (participates in β ladder)trans-92.3151173.3-56.3177.8000109.8T591 P592 R609 D610 A611T591-L607 CarbonylContact O-C 3.54Å; T591-L607 WeakPolarHBondContact O-CA 3.35Å; P592-L607 HydrophobicContact CB-CD2 4.35Å; P592-L607 HydrophobicContact CG-CD2 4.29Å; L607-R609 HydrophobicContact CB-CG 4.04Å; L607-R609 PolarHBondContact O-N 3Å; L607-R609 VanDerWaalsContact O-N 3.14Å; L607-D610 WeakPolarHBondContact O-CA 3.34Å; L607-D610 WeakPolarHBondContact O-CB 3.48Å; L607-D610 PolarHBondContact O-N 3.28Å; L607-A611 PolarHBondContact O-N 3.31Å
608A92.7Very high86.4Confident16 Ų1647.8 Ų47.813%0.13227%0.274CS..G310 helixtrans-52.9-35.6176.900000112.7I587 T591 I593 D610 A611I587-A608 HydrophobicContact CG2-CB 4.15Å; T591-A608 PolarHBondContact O-N 3.18Å; I593-A608 HydrophobicContact CD1-CB 4.04Å; A608-D610 PolarHBondContact O-N 2.97Å; A608-A611 WeakPolarHBondContact O-CB 3.41Å; A608-A611 PolarHBondContact O-N 2.8Å
609R90.6Very high86.6Confident124 Ų12453.6 Ų53.647%0.46829%0.288SS..G310 helixtrans-63.3-24.7175.169.3-172.4178.1-165.1-4.8114.5G589 L607G589-R609 VanDerWaalsContact O-CB 3.31Å; G589-R609 WeakPolarHBondContact O-CB 3.48Å; G589-R609 VanDerWaalsContact O-CG 3.22Å; G589-R609 WeakPolarHBondContact O-CG 3.44Å; G589-R609 PolarHBondContact O-N 3.39Å; L607-R609 HydrophobicContact CB-CG 4.04Å; L607-R609 PolarHBondContact O-N 3Å; L607-R609 VanDerWaalsContact O-N 3.14Å
610D89.3Confident86.8Confident75 Ų7559.8 Ų59.840%0.40130%0.299SS..G310 helixtrans-95.97.1-178.7-56.1-41.8000112.1L607 A608 S612L607-D610 WeakPolarHBondContact O-CA 3.34Å; L607-D610 WeakPolarHBondContact O-CB 3.48Å; L607-D610 PolarHBondContact O-N 3.28Å; A608-D610 PolarHBondContact O-N 2.97Å; D610-S612 PolarHBondContact O-N 2.84Å
611A85.3Confident86.8Confident2 Ų258.7 Ų58.72%0.01729%0.286CS..G310 helixtrans-75.5-4.217900000113.6F552 F606 L607 A608 S613 F614F552-A611 HydrophobicContact CD1-CB 4.14Å; F606-A611 HydrophobicContact CD2-CB 4.34Å; F606-A611 HydrophobicContact CE2-CB 3.96Å; L607-A611 PolarHBondContact O-N 3.31Å; A608-A611 WeakPolarHBondContact O-CB 3.41Å; A608-A611 PolarHBondContact O-N 2.8Å; A611-S613 PolarHBondContact O-N 3.11Å; A611-F614 WeakPolarHBondContact O-CA 3.17Å; A611-F614 WeakPolarHBondContact O-CB 3.32Å; A611-F614 WeakPolarHBondContact O-CD1 3.47Å; A611-F614 PolarHBondContact O-N 2.97Å
612S71Confident86.6Confident110 Ų11059.6 Ų59.677%0.76931%0.305SS*.G310 helixtrans-59.6-23.5-178.956.90000114.5D610D610-S612 PolarHBondContact O-N 2.84Å
613S76.8Confident86.3Confident65 Ų6562 Ų6246%0.45532%0.32SS..G310 helixtrans-100.330.2173.1-163.10000112.5A611 S615 V616 R617A611-S613 PolarHBondContact O-N 3.11Å; S613-S615 VanDerWaalsContact C-N 3.35Å; S613-S615 PolarHBondContact O-N 3.46Å; S613-V616 PolarHBondContact O-N 2.95Å; S613-R617 WeakPolarHBondContact O-CB 3.43Å; S613-R617 PolarHBondContact O-N 3.07Å; S613-R617 VanDerWaalsContact O-N 3.11Å
614F82.1Confident86.2Confident33 Ų3362.9 Ų62.915%0.14532%0.323CS..Hα-helixtrans-59-41.6-172.171.4-85.4000112.9F552 A611 V616 R617 L618 V632 E633F552-F614 HydrophobicContact CB-CD1 4.34Å; F552-F614 HydrophobicContact CB-CG 4.2Å; F552-F614 HydrophobicContact CD1-CB 3.4Å; F552-F614 VanDerWaalsContact CD1-CB 3.4Å; F552-F614 HydrophobicContact CD1-CD2 4.33Å; F552-F614 AromaticContact CD1-CG 3.93Å; F552-F614 HydrophobicContact CD1-CG 3.93Å; F552-F614 HydrophobicContact CE1-CB 3.95Å; F552-F614 HydrophobicContact CG-CB 4.32Å; F552-F614 HydrophobicContact CG-CG 4.4Å; A611-F614 WeakPolarHBondContact O-CA 3.17Å; A611-F614 WeakPolarHBondContact O-CB 3.32Å; A611-F614 WeakPolarHBondContact O-CD1 3.47Å; A611-F614 PolarHBondContact O-N 2.97Å; F614-V616 VanDerWaalsContact C-N 3.33Å; F614-V616 PolarHBondContact O-N 3.28Å; F614-R617 CarbonylContact O-C 3.6Å; F614-R617 WeakPolarHBondContact O-CB 3.04Å; F614-R617 PolarHBondContact O-N 3.44Å; F614-L618 HydrophobicContact CD2-CD1 4.03Å; F614-L618 WeakPolarHBondContact O-CB 3.41Å; F614-L618 VanDerWaalsContact O-CG 3.3Å; F614-L618 WeakPolarHBondContact O-CG 3.4Å; F614-L618 PolarHBondContact O-N 3.08Å; F614-V632 HydrophobicContact CD2-CG1 4.01Å; F614-V632 HydrophobicContact CE1-CG1 4.09Å; F614-V632 HydrophobicContact CE2-CB 4.06Å; F614-V632 HydrophobicContact CE2-CG1 3.38Å; F614-V632 HydrophobicContact CZ-CB 4.49Å; F614-V632 HydrophobicContact CZ-CG1 3.44Å; F614-V632 VanDerWaalsContact CZ-CG1 3.44Å; F614-E633 HydrophobicContact CE2-CG 3.58Å; F614-E633 HydrophobicContact CZ-CG 4.01Å
615S83Confident86.2Confident34 Ų3461.8 Ų61.824%0.23832%0.318CS..Hα-helixtrans-55.7-47.4-179.2-58.20000112.4S613 R617 R619 E633S613-S615 VanDerWaalsContact C-N 3.35Å; S613-S615 PolarHBondContact O-N 3.46Å; S615-R617 VanDerWaalsContact C-N 3.32Å; S615-R619 WeakPolarHBondContact O-CB 3.16Å; S615-R619 WeakPolarHBondContact O-CG 3.37Å; S615-R619 PolarHBondContact O-N 3.37Å; S615-E633 WeakPolarHBondContact CB-OE1 3.39Å; S615-E633 PolarHBondContact OG-OE1 3.16Å
616V85.2Confident86.1Confident70 Ų7066.8 Ų66.842%0.42434%0.34SS..Hα-helixtrans-67.4-39178.8177.70000110.3S613 F614 R620S613-V616 PolarHBondContact O-N 2.95Å; F614-V616 VanDerWaalsContact C-N 3.33Å; F614-V616 PolarHBondContact O-N 3.28Å; V616-R620 WeakPolarHBondContact O-CG 3.42Å; V616-R620 PolarHBondContact O-N 3.19Å
617R84.5Confident86Confident68 Ų6867.1 Ų67.126%0.25734%0.341SS..Hα-helixtrans-66.8-50.6-179-171.5177.3-76.9-98.411.1112.2D604 S613 F614 S615 R619 R620 C621D604-R617 IonicContact OD1-NH1 3.1Å; D604-R617 PolarHBondContact OD1-NH1 2.77Å; D604-R617 WeakPolarHBondContact OD2-CD 3.47Å; D604-R617 WeakPolarHBondContact OD2-CG 3.39Å; D604-R617 IonicContact OD2-CZ 3.73Å; D604-R617 IonicContact OD2-NE 3.87Å; D604-R617 IonicContact OD2-NH1 2.79Å; D604-R617 PolarHBondContact OD2-NH1 3.2Å; S613-R617 WeakPolarHBondContact O-CB 3.43Å; S613-R617 PolarHBondContact O-N 3.07Å; S613-R617 VanDerWaalsContact O-N 3.11Å; F614-R617 CarbonylContact O-C 3.6Å; F614-R617 WeakPolarHBondContact O-CB 3.04Å; F614-R617 PolarHBondContact O-N 3.44Å; S615-R617 VanDerWaalsContact C-N 3.32Å; R617-R619 VanDerWaalsContact C-N 3.33Å; R617-R619 PolarHBondContact O-N 2.88Å; R617-R620 WeakPolarHBondContact O-CB 3Å; R617-R620 PolarHBondContact O-N 3.08Å; R617-R620 VanDerWaalsContact O-N 3.08Å; R617-C621 PolarHBondContact O-N 2.86Å
618L85Confident86Confident0 Ų065.9 Ų65.90%034%0.335CS..Hα-helixtrans-62.2-38.6179.1-63.8-174.2000111.8F552 L595 F614 R620 C621 P625 I628 M629F552-L618 HydrophobicContact CE1-CD1 4.35Å; F552-L618 HydrophobicContact CE1-CD2 4.31Å; F552-L618 HydrophobicContact CZ-CD1 4.46Å; F552-L618 HydrophobicContact CZ-CD2 4.35Å; L595-L618 HydrophobicContact CD1-CD2 3.23Å; L595-L618 HydrophobicContact CD2-CD2 4.2Å; L595-L618 HydrophobicContact CG-CD2 4.35Å; F614-L618 HydrophobicContact CD2-CD1 4.03Å; F614-L618 WeakPolarHBondContact O-CB 3.41Å; F614-L618 VanDerWaalsContact O-CG 3.3Å; F614-L618 WeakPolarHBondContact O-CG 3.4Å; F614-L618 PolarHBondContact O-N 3.08Å; L618-R620 VanDerWaalsContact C-N 3.25Å; L618-R620 PolarHBondContact O-N 2.76Å; L618-C621 WeakPolarHBondContact O-CB 3.43Å; L618-C621 PolarHBondContact O-N 2.83Å; L618-P625 HydrophobicContact CB-CG 4.18Å; L618-P625 HydrophobicContact CD2-CG 3.77Å; L618-P625 HydrophobicContact CG-CG 4.39Å; L618-I628 HydrophobicContact CD1-CB 4.32Å; L618-I628 HydrophobicContact CD1-CG2 3.83Å; L618-M629 HydrophobicContact CB-CG 4.31Å; L618-M629 HydrophobicContact CB-SD 3.67Å; L618-M629 HydrophobicContact CD1-CG 4.01Å; L618-M629 HydrophobicContact CD1-SD 3.4Å; L618-M629 WeakPolarHBondContact CD1-SD 3.49Å; L618-M629 HydrophobicContact CG-SD 4.09Å
619R87.2Confident85.9Confident151 Ų15165.7 Ų65.757%0.5733%0.331SS*.Hα-helixtrans-68.1-18.6175.6-70176.1-165.1-174.66114.2S615 R617 M629 E633S615-R619 WeakPolarHBondContact O-CB 3.16Å; S615-R619 WeakPolarHBondContact O-CG 3.37Å; S615-R619 PolarHBondContact O-N 3.37Å; R617-R619 VanDerWaalsContact C-N 3.33Å; R617-R619 PolarHBondContact O-N 2.88Å; R619-M629 HydrophobicContact CG-CE 3.93Å; R619-E633 IonicContact NH2-OE1 3.77Å; R619-E633 IonicContact NH2-OE2 3.05Å; R619-E633 PolarHBondContact NH2-OE2 3.26Å
620R85.2Confident85.9Confident204 Ų20463.6 Ų63.677%0.7733%0.327SS*.Hα-helixtrans-83.2-19.9173.8-73.2172.4-178.1-177.61.4112.6V616 R617 L618V616-R620 WeakPolarHBondContact O-CG 3.42Å; V616-R620 PolarHBondContact O-N 3.19Å; R617-R620 WeakPolarHBondContact O-CB 3Å; R617-R620 PolarHBondContact O-N 3.08Å; R617-R620 VanDerWaalsContact O-N 3.08Å; L618-R620 VanDerWaalsContact C-N 3.25Å; L618-R620 PolarHBondContact O-N 2.76Å
621C85.6Confident85.9Confident13 Ų1360 Ų609%0.08831%0.308CS..SBendtrans-68.1142.7175.9-61.30000110.4L603 R617 L618 P623 E624L603-C621 HydrophobicContact CB-CB 4.49Å; L603-C621 HydrophobicContact CD1-CB 4.14Å; R617-C621 PolarHBondContact O-N 2.86Å; L618-C621 WeakPolarHBondContact O-CB 3.43Å; L618-C621 PolarHBondContact O-N 2.83Å; C621-P623 CarbonylContact O-C 3.57Å; C621-E624 PolarHBondContact O-N 3.19Å
622S83.7Confident86Confident99 Ų9960.3 Ų60.369%0.69231%0.309SS*.SBendtrans-127.7113.4173.1175.10000109.6L603L603-S622 WeakPolarHBondContact CD2-O 3.44Å
623P86.8Confident86.7Confident77 Ų7758.5 Ų58.550%0.529%0.289SS..SBendcis-71.7152.9-1.331.2-35.4000113.1C621C621-P623 CarbonylContact O-C 3.57Å
624E87.9Confident87.1Confident78 Ų7858.9 Ų58.936%0.36429%0.292SS..  trans-67.7129.8174.1-176.6-173.511600110.7C621 K626C621-E624 PolarHBondContact O-N 3.19Å; E624-K626 VanDerWaalsContact C-N 3.31Å; E624-K626 PolarHBondContact O-N 3.21Å
625P90.9Very high87.3Confident16 Ų1659.1 Ų59.110%0.10430%0.297CS..  trans-80.774.1-178.833.4-35.2000111.7L618 W627 I628 M629L618-P625 HydrophobicContact CB-CG 4.18Å; L618-P625 HydrophobicContact CD2-CG 3.77Å; L618-P625 HydrophobicContact CG-CG 4.39Å; P625-W627 PolarHBondContact O-N 2.97Å; P625-I628 HydrophobicContact CB-CD1 3.89Å; P625-I628 HydrophobicContact CB-CG1 4.16Å; P625-I628 HydrophobicContact CG-CD1 4.27Å; P625-I628 PolarHBondContact O-N 3.39Å; P625-I628 VanDerWaalsContact O-N 3.08Å; P625-M629 PolarHBondContact O-N 2.84Å
626K89.8Confident87.4Confident132 Ų13262.9 Ų62.957%0.57431%0.309SS*.Hα-helixtrans-55.5-36-177-66.1-173.9178.2-172.20114E624 I628 M629 E630E624-K626 VanDerWaalsContact C-N 3.31Å; E624-K626 PolarHBondContact O-N 3.21Å; K626-I628 VanDerWaalsContact C-N 3.25Å; K626-I628 PolarHBondContact O-N 3.22Å; K626-M629 WeakPolarHBondContact O-CB 3.36Å; K626-M629 PolarHBondContact O-N 3Å; K626-M629 VanDerWaalsContact O-N 3.15Å; K626-E630 WeakPolarHBondContact O-CG 3.23Å; K626-E630 PolarHBondContact O-N 3.06Å
627W91.1Very high87.3Confident16 Ų1664 Ų646%0.06131%0.312CS..Hα-helixtrans-61.4-32.6179.568.3-86.2000113.1L10 L509 E511 C514 L548 P625 V631L10-W627 HydrophobicContact CB-CH2 4.16Å; L10-W627 HydrophobicContact CB-CZ2 4.22Å; L509-W627 HydrophobicContact CB-CH2 4.08Å; E511-W627 HydrophobicContact CB-CB 4.49Å; E511-W627 HydrophobicContact CB-CD2 3.96Å; E511-W627 HydrophobicContact CB-CG 3.87Å; E511-W627 HydrophobicContact CG-CB 3.72Å; E511-W627 HydrophobicContact CG-CD2 4.17Å; E511-W627 HydrophobicContact CG-CG 3.59Å; C514-W627 HydrophobicContact CB-CZ3 3.85Å; L548-W627 HydrophobicContact CD1-CE3 4.13Å; L548-W627 HydrophobicContact CD1-CZ3 3.74Å; L548-W627 HydrophobicContact CD2-CH2 4.27Å; L548-W627 HydrophobicContact CD2-CZ3 4.06Å; L548-W627 HydrophobicContact CG-CZ3 4.48Å; P625-W627 PolarHBondContact O-N 2.97Å; W627-V631 WeakPolarHBondContact O-CG2 3.48Å
628I92.5Very high87.3Confident1 Ų161.6 Ų61.61%0.00531%0.305CS..Hα-helixtrans-73-46.9173.8-56.3-179.7000109.6L10 L548 F552 L595 L618 P625 K626 E630 V631 V632L10-I628 HydrophobicContact CB-CD1 4.11Å; L10-I628 HydrophobicContact CD1-CD1 3.81Å; L548-I628 HydrophobicContact CD2-CG1 4.46Å; L548-I628 HydrophobicContact CD2-CG2 4.48Å; F552-I628 HydrophobicContact CD2-CG2 3.96Å; F552-I628 HydrophobicContact CE2-CG2 3.44Å; F552-I628 VanDerWaalsContact CE2-CG2 3.44Å; F552-I628 HydrophobicContact CZ-CG2 3.95Å; L595-I628 HydrophobicContact CD2-CD1 3.84Å; L618-I628 HydrophobicContact CD1-CB 4.32Å; L618-I628 HydrophobicContact CD1-CG2 3.83Å; P625-I628 HydrophobicContact CB-CD1 3.89Å; P625-I628 HydrophobicContact CB-CG1 4.16Å; P625-I628 HydrophobicContact CG-CD1 4.27Å; P625-I628 PolarHBondContact O-N 3.39Å; P625-I628 VanDerWaalsContact O-N 3.08Å; K626-I628 VanDerWaalsContact C-N 3.25Å; K626-I628 PolarHBondContact O-N 3.22Å; I628-E630 VanDerWaalsContact C-N 3.29Å; I628-E630 PolarHBondContact O-N 2.89Å; I628-V631 PolarHBondContact O-N 3.2Å; I628-V631 VanDerWaalsContact O-N 3.09Å; I628-V632 HydrophobicContact CG2-CG2 3.96Å; I628-V632 WeakPolarHBondContact O-CG2 3.05Å; I628-V632 PolarHBondContact O-N 3.45Å
629M89.5Confident87.3Confident12 Ų1270.4 Ų70.46%0.05934%0.344CS..Hα-helixtrans-59.2-40.2179.4-63.9-73.6-87.100111.8L618 R619 P625 K626 V631 V632 E633 S634L618-M629 HydrophobicContact CB-CG 4.31Å; L618-M629 HydrophobicContact CB-SD 3.67Å; L618-M629 HydrophobicContact CD1-CG 4.01Å; L618-M629 HydrophobicContact CD1-SD 3.4Å; L618-M629 WeakPolarHBondContact CD1-SD 3.49Å; L618-M629 HydrophobicContact CG-SD 4.09Å; R619-M629 HydrophobicContact CG-CE 3.93Å; P625-M629 PolarHBondContact O-N 2.84Å; K626-M629 WeakPolarHBondContact O-CB 3.36Å; K626-M629 PolarHBondContact O-N 3Å; K626-M629 VanDerWaalsContact O-N 3.15Å; M629-V631 VanDerWaalsContact C-N 3.28Å; M629-V631 PolarHBondContact O-N 2.79Å; M629-V632 PolarHBondContact O-N 2.79Å; M629-E633 HydrophobicContact CE-CG 4.29Å; M629-E633 WeakPolarHBondContact CE-OE1 3.19Å; M629-E633 VanDerWaalsContact CE-OE2 3.28Å; M629-E633 WeakPolarHBondContact CE-OE2 3.38Å; M629-E633 WeakPolarHBondContact O-CA 3.44Å; M629-E633 WeakPolarHBondContact O-CB 3.28Å; M629-E633 PolarHBondContact O-N 3.45Å; M629-E633 HydrophobicContact SD-CG 4.13Å; M629-S634 PolarHBondContact O-N 2.61Å
630E90.3Very high87.2Confident79 Ų7967.2 Ų67.237%0.36934%0.342SS..Hα-helixtrans-59.8-38.6176.4-76.7-175.2-167.100112K626 I628 S634 C635 K636K626-E630 WeakPolarHBondContact O-CG 3.23Å; K626-E630 PolarHBondContact O-N 3.06Å; I628-E630 VanDerWaalsContact C-N 3.29Å; I628-E630 PolarHBondContact O-N 2.89Å; E630-S634 VanDerWaalsContact C-OG 3.29Å; E630-S634 VanDerWaalsContact CA-OG 3.26Å; E630-S634 WeakPolarHBondContact CA-OG 3.38Å; E630-S634 CarbonylContact O-C 3.56Å; E630-S634 PolarHBondContact O-N 2.89Å; E630-S634 PolarHBondContact O-OG 3.35Å; E630-C635 PolarHBondContact O-N 3.31Å; E630-K636 HydrophobicContact CB-CB 4.44Å; E630-K636 HydrophobicContact CB-CD 4.34Å; E630-K636 HydrophobicContact CG-CD 4.47Å; E630-K636 WeakPolarHBondContact O-CB 2.91Å; E630-K636 PolarHBondContact O-N 3.08Å; E630-K636 IonicContact OE1-NZ 2.85Å; E630-K636 WeakPolarHBondContact OE2-CD 3.28Å; E630-K636 IonicContact OE2-NZ 3.49Å; E630-K636 PolarHBondContact OE2-NZ 3.15Å
631V89.9Confident87.4Confident1 Ų160.9 Ų60.91%0.00633%0.326CS..Hα-helixtrans-77.9-45.1179.5171.90000112L515 F545 L548 R549 W627 I628 M629 C635L515-V631 HydrophobicContact CD1-CG2 3.93Å; L515-V631 HydrophobicContact CD2-CG2 4.04Å; F545-V631 HydrophobicContact CD2-CG1 3.66Å; F545-V631 HydrophobicContact CD2-CG2 4.47Å; F545-V631 HydrophobicContact CE2-CG1 4.08Å; F545-V631 HydrophobicContact CG-CG1 4.28Å; L548-V631 HydrophobicContact CB-CG1 3.81Å; L548-V631 HydrophobicContact CD1-CB 4.09Å; L548-V631 HydrophobicContact CD1-CG1 3.99Å; L548-V631 HydrophobicContact CD1-CG2 4.02Å; R549-V631 HydrophobicContact CG-CG1 4.04Å; R549-V631 PolarHBondContact NH1-O 2.88Å; W627-V631 WeakPolarHBondContact O-CG2 3.48Å; I628-V631 PolarHBondContact O-N 3.2Å; I628-V631 VanDerWaalsContact O-N 3.09Å; M629-V631 VanDerWaalsContact C-N 3.28Å; M629-V631 PolarHBondContact O-N 2.79Å; V631-C635 WeakPolarHBondContact O-CA 3.35Å; V631-C635 PolarHBondContact O-N 3.32Å
632V87.9Confident87.8Confident8 Ų868.4 Ų68.45%0.04835%0.353CS..Hα-helixtrans-82.5-50.3-171.7-177.80000111.6L548 R549 F552 F614 I628 M629L548-V632 HydrophobicContact CB-CG2 4.45Å; R549-V632 PolarHBondContact NH1-O 2.93Å; F552-V632 HydrophobicContact CB-CB 4.49Å; F552-V632 HydrophobicContact CB-CG1 3.62Å; F552-V632 HydrophobicContact CB-CG2 4.03Å; F552-V632 HydrophobicContact CD2-CG2 3.73Å; F552-V632 HydrophobicContact CG-CG1 4.4Å; F552-V632 HydrophobicContact CG-CG2 4.15Å; F614-V632 HydrophobicContact CD2-CG1 4.01Å; F614-V632 HydrophobicContact CE1-CG1 4.09Å; F614-V632 HydrophobicContact CE2-CB 4.06Å; F614-V632 HydrophobicContact CE2-CG1 3.38Å; F614-V632 HydrophobicContact CZ-CB 4.49Å; F614-V632 HydrophobicContact CZ-CG1 3.44Å; F614-V632 VanDerWaalsContact CZ-CG1 3.44Å; I628-V632 HydrophobicContact CG2-CG2 3.96Å; I628-V632 WeakPolarHBondContact O-CG2 3.05Å; I628-V632 PolarHBondContact O-N 3.45Å; M629-V632 PolarHBondContact O-N 2.79Å
633E85.5Confident88.2Confident71 Ų7164.4 Ų64.433%0.33232%0.323SS..THydrogen-bonded Turntrans-82.6-50.5-178.5-58.4-168.6159.600111.9F614 S615 R619 M629F614-E633 HydrophobicContact CE2-CG 3.58Å; F614-E633 HydrophobicContact CZ-CG 4.01Å; S615-E633 WeakPolarHBondContact CB-OE1 3.39Å; S615-E633 PolarHBondContact OG-OE1 3.16Å; R619-E633 IonicContact NH2-OE1 3.77Å; R619-E633 IonicContact NH2-OE2 3.05Å; R619-E633 PolarHBondContact NH2-OE2 3.26Å; M629-E633 HydrophobicContact CE-CG 4.29Å; M629-E633 WeakPolarHBondContact CE-OE1 3.19Å; M629-E633 VanDerWaalsContact CE-OE2 3.28Å; M629-E633 WeakPolarHBondContact CE-OE2 3.38Å; M629-E633 WeakPolarHBondContact O-CA 3.44Å; M629-E633 WeakPolarHBondContact O-CB 3.28Å; M629-E633 PolarHBondContact O-N 3.45Å; M629-E633 HydrophobicContact SD-CG 4.13Å
634S85.8Confident88.6Confident74 Ų7462.1 Ų62.152%0.51731%0.311SS..SBendtrans-89.2-1.8-172.978.90000114.3M629 E630 K636M629-S634 PolarHBondContact O-N 2.61Å; E630-S634 VanDerWaalsContact C-OG 3.29Å; E630-S634 VanDerWaalsContact CA-OG 3.26Å; E630-S634 WeakPolarHBondContact CA-OG 3.38Å; E630-S634 CarbonylContact O-C 3.56Å; E630-S634 PolarHBondContact O-N 2.89Å; E630-S634 PolarHBondContact O-OG 3.35Å; S634-K636 PolarHBondContact O-N 3.25Å
635C85.9Confident88.9Confident38 Ų3858.9 Ų58.926%0.25730%0.296SS..  trans48.831.9-177.7-59.90000112.8R549 E630 V631 L637R549-C635 PolarHBondContact NH1-SG 3.24Å; E630-C635 PolarHBondContact O-N 3.31Å; V631-C635 WeakPolarHBondContact O-CA 3.35Å; V631-C635 PolarHBondContact O-N 3.32Å; C635-L637 PolarHBondContact O-N 3.23Å; C635-L637 VanDerWaalsContact O-N 3.07Å
636K85.6Confident89.1Confident112 Ų11258.7 Ų58.749%0.48730%0.295SS..  trans-72.5109.1-173.3-177.6-179.1171.5-168.90109.1E630 S634E630-K636 HydrophobicContact CB-CB 4.44Å; E630-K636 HydrophobicContact CB-CD 4.34Å; E630-K636 HydrophobicContact CG-CD 4.47Å; E630-K636 WeakPolarHBondContact O-CB 2.91Å; E630-K636 PolarHBondContact O-N 3.08Å; E630-K636 IonicContact OE1-NZ 2.85Å; E630-K636 WeakPolarHBondContact OE2-CD 3.28Å; E630-K636 IonicContact OE2-NZ 3.49Å; E630-K636 PolarHBondContact OE2-NZ 3.15Å; S634-K636 PolarHBondContact O-N 3.25Å
637L81.8Confident89.2Confident94 Ų9453.1 Ų53.149%0.49227%0.271SS..PPolyproline II helixtrans-63.4139.6176.7-71.9165.6000110.3F545 C635F545-L637 HydrophobicContact CD2-CD2 4.49Å; F545-L637 HydrophobicContact CE1-CD2 4.08Å; F545-L637 HydrophobicContact CE2-CD2 4.06Å; F545-L637 HydrophobicContact CZ-CD2 3.83Å; C635-L637 PolarHBondContact O-N 3.23Å; C635-L637 VanDerWaalsContact O-N 3.07Å
638P85.3Confident89.1Confident17 Ų1752.5 Ų52.511%0.1127%0.269CS..PPolyproline II helixtrans-60.7159.4173.3-17.228.9000111.3L515 Y518 N542L515-P638 HydrophobicContact CB-CB 4.03Å; L515-P638 HydrophobicContact CB-CG 3.9Å; L515-P638 HydrophobicContact CD1-CG 4.16Å; L515-P638 HydrophobicContact CD2-CG 3.98Å; L515-P638 HydrophobicContact CG-CG 4.22Å; Y518-P638 HydrophobicContact CE2-CB 3.94Å; Y518-P638 VanDerWaalsContact OH-C 3.24Å; Y518-P638 VanDerWaalsContact OH-CB 3.31Å; Y518-P638 WeakPolarHBondContact OH-CB 3.15Å; Y518-P638 WeakPolarHBondContact OH-CD 3.46Å; Y518-P638 PolarHBondContact OH-O 2.87Å; N542-P638 HydrophobicContact CB-CG 4.36Å
639K85.6Confident88.9Confident186 Ų18653.3 Ų53.381%0.80927%0.274SS*.PPolyproline II helixtrans-75.3130.9177-68.6-177.5179.9179.40109.1V641K639-V641 PolarHBondContact O-N 3.15Å
640P84.7Confident88.8Confident83 Ų8353.2 Ų53.254%0.53928%0.276SS..PPolyproline II helixtrans-65.5136.4174.727-33.2000110.1N676P640-N676 WeakPolarHBondContact CB-ND2 3.41Å
641V89.3Confident88.5Confident72 Ų7252.4 Ų52.444%0.43628%0.276SS..PPolyproline II helixtrans-83.3137173.51790000108.5K639 N676 D677K639-V641 PolarHBondContact O-N 3.15Å; V641-N676 WeakPolarHBondContact O-CA 3.33Å; V641-D677 HydrophobicContact CG1-CB 4.36Å; V641-D677 PolarHBondContact O-N 3.19Å
642R93.7Very high88.1Confident171 Ų17155.9 Ų55.965%0.64529%0.294SS*.EExtended strand (participates in β ladder)trans-113.3140.6175.8-67178.572-177.34.1110.4A674 A675R642-A674 PolarHBondContact NH2-O 2.59Å; R642-A675 CarbonylContact C-O 3.36Å; R642-A675 WeakPolarHBondContact CA-O 3.39Å; R642-A675 WeakPolarHBondContact CB-O 3.1Å
643I92.5Very high87.8Confident15 Ų1558.9 Ų58.98%0.07731%0.308CS..EExtended strand (participates in β ladder)trans-110.5133.2171.1-74.3172.6000108.1A674 A675 D677 R791 R794 L804I643-A674 WeakPolarHBondContact O-CA 3.44Å; I643-A675 PolarHBondContact N-O 2.79Å; I643-A675 PolarHBondContact O-N 3.18Å; I643-A675 VanDerWaalsContact O-N 3.08Å; I643-D677 HydrophobicContact CB-CB 4.46Å; I643-D677 HydrophobicContact CD1-CB 3.51Å; I643-D677 HydrophobicContact CG1-CB 3.73Å; I643-R791 HydrophobicContact CD1-CB 4.24Å; I643-R791 HydrophobicContact CD1-CG 4.48Å; I643-R794 HydrophobicContact CD1-CB 4.38Å; I643-L804 HydrophobicContact CG2-CB 4.43Å
644A94.7Very high87.5Confident28 Ų2859.8 Ų59.823%0.23132%0.318CS..EExtended strand (participates in β ladder)trans-82.5136.7167.400000110.2L673 D803 L804A644-L673 CarbonylContact C-O 3.6Å; A644-L673 VanDerWaalsContact CA-O 3.23Å; A644-L673 WeakPolarHBondContact CA-O 3.19Å; A644-D803 HydrophobicContact CB-CB 4.39Å; A644-D803 VanDerWaalsContact CB-OD1 3.28Å; A644-D803 WeakPolarHBondContact CB-OD1 3.18Å; A644-L804 PolarHBondContact O-N 3.5Å
645F95.4Very high87Confident11 Ų1158.9 Ų58.95%0.04831%0.307CS..EExtended strand (participates in β ladder)trans-148.4146.6-178.969.5-83.9000111L673 A675 V684 L790 L804 L806F645-L673 HydrophobicContact CD1-CB 4.37Å; F645-L673 HydrophobicContact CD2-CB 4.44Å; F645-L673 HydrophobicContact CE1-CB 3.96Å; F645-L673 HydrophobicContact CE2-CB 4.06Å; F645-L673 HydrophobicContact CE2-CD1 3.91Å; F645-L673 HydrophobicContact CZ-CB 3.8Å; F645-L673 HydrophobicContact CZ-CD1 4.09Å; F645-L673 PolarHBondContact N-O 3.49Å; F645-L673 PolarHBondContact O-N 3.23Å; F645-L673 VanDerWaalsContact O-O 3.13Å; F645-A675 HydrophobicContact CE1-CB 3.68Å; F645-A675 HydrophobicContact CZ-CB 4.42Å; F645-V684 HydrophobicContact CE2-CG1 4.46Å; F645-L790 HydrophobicContact CD1-CD1 3.95Å; F645-L790 HydrophobicContact CE1-CD1 3.87Å; F645-L804 CarbonylContact C-O 3.58Å; F645-L804 WeakPolarHBondContact CA-O 3.21Å; F645-L804 HydrophobicContact CB-CB 3.75Å; F645-L804 HydrophobicContact CB-CD2 4.22Å; F645-L804 HydrophobicContact CB-CG 4.12Å; F645-L804 WeakPolarHBondContact CB-O 3.48Å; F645-L806 HydrophobicContact CD2-CD1 3.93Å; F645-L806 HydrophobicContact CE2-CD1 4.47Å
646C93.3Very high86.8Confident12 Ų1265.5 Ų65.58%0.08134%0.34CS..EExtended strand (participates in β ladder)trans-102.8137.9174.5-68.50000109.1R670 L804 L805 L806C646-R670 HydrophobicContact CB-CB 4.45Å; C646-L804 PolarHBondContact N-O 3.18Å; C646-L805 HydrophobicContact CB-CD1 3.75Å; C646-L806 PolarHBondContact O-N 2.67Å
647L92.1Very high86.4Confident14 Ų1468.1 Ų68.17%0.07335%0.354CS..EExtended strand (participates in β ladder)trans-115.9115.5177-172.563.7000109.4L673 V684 V688 I777 L806 Y808L647-L673 HydrophobicContact CB-CD1 4.33Å; L647-V684 HydrophobicContact CD1-CG1 4.12Å; L647-V684 HydrophobicContact CD2-CG1 4.44Å; L647-V688 HydrophobicContact CD1-CG2 4.06Å; L647-V688 HydrophobicContact CD2-CG2 3.38Å; L647-V688 HydrophobicContact CG-CG2 4.11Å; L647-I777 HydrophobicContact CD1-CD1 4.33Å; L647-L806 WeakPolarHBondContact CA-O 3.37Å; L647-L806 HydrophobicContact CD1-CB 4.02Å; L647-Y808 HydrophobicContact CD1-CD1 3.93Å; L647-Y808 HydrophobicContact CG-CD1 3.84Å; L647-Y808 HydrophobicContact CG-CE1 4.33Å
648V90Very high86.1Confident4 Ų466 Ų662%0.02436%0.355CS..EExtended strand (participates in β ladder)trans-127.1152-176.2-620000111.3G650 P664 R670 L805 L806 S807 Y808V648-G650 PolarHBondContact O-N 3.19Å; V648-P664 HydrophobicContact CG2-CB 3.61Å; V648-R670 HydrophobicContact CG1-CG 4.27Å; V648-L805 HydrophobicContact CG1-CD1 4.03Å; V648-L805 HydrophobicContact CG2-CD1 3.76Å; V648-L805 HydrophobicContact CG2-CG 4.41Å; V648-L806 PolarHBondContact N-O 2.98Å; V648-S807 CarbonylContact O-C 3.57Å; V648-S807 WeakPolarHBondContact O-CA 3.48Å; V648-Y808 VanDerWaalsContact C-CE1 3.46Å; V648-Y808 WeakPolarHBondContact O-CD1 3.49Å; V648-Y808 PolarHBondContact O-N 2.61Å
649P88.8Confident85.7Confident18 Ų1871.2 Ų71.212%0.11738%0.378CS..EExtended strand (participates in β ladder)trans-60.5135.5167.4-16.327.8000110.8M665 L668 Y808P649-M665 PolarHBondContact O-N 3.17Å; P649-L668 VanDerWaalsContact CD-CD1 3.43Å; P649-L668 HydrophobicContact CG-CD1 3.59Å; P649-Y808 HydrophobicContact CB-CE1 4.45Å; P649-Y808 HydrophobicContact CG-CE1 4.12Å
650G86.9Confident85.3Confident9 Ų969.2 Ų69.29%0.09337%0.371CS..EExtended strand (participates in β ladder)trans-94.6144.4169.800000111.5V648 Y808V648-G650 PolarHBondContact O-N 3.19Å; G650-Y808 PolarHBondContact N-O 3.32Å
651V83.3Confident85.1Confident62 Ų6271.8 Ų71.838%0.37637%0.37SS..EExtended strand (participates in β ladder)trans-117136.9171.1-176.50000108.6E653 V662 V663 M665V651-E653 PolarHBondContact O-N 3.38Å; V651-V662 WeakPolarHBondContact O-CA 3.19Å; V651-V663 PolarHBondContact N-O 3.22Å; V651-V663 PolarHBondContact O-N 3.28Å; V651-M665 HydrophobicContact CG2-CE 3.4Å
652I82.3Confident84.9Confident74 Ų7468.9 Ų68.938%0.37935%0.353SS..EExtended strand (participates in β ladder)trans-79.2113.9172.1-61165.7000108.2Q660 R661 V662 L809I652-Q660 HydrophobicContact CG2-CB 3.85Å; I652-Q660 HydrophobicContact CG2-CG 3.93Å; I652-R661 WeakPolarHBondContact CA-O 3.41Å; I652-V662 HydrophobicContact CG1-CG2 4.36Å; I652-L809 HydrophobicContact CD1-CD1 4.5Å; I652-L809 HydrophobicContact CD1-CD2 3.72Å; I652-L809 HydrophobicContact CG1-CD1 4.48Å; I652-L809 HydrophobicContact CG1-CD2 3.96Å
653E81.9Confident84.4Confident72 Ų7262.5 Ų62.534%0.33633%0.333SS..EExtended strand (participates in β ladder)trans-97.8136.4166.3-66.4-178.2179.700109V651 Q660 R661 V663V651-E653 PolarHBondContact O-N 3.38Å; E653-Q660 CarbonylContact O-C 3.45Å; E653-Q660 WeakPolarHBondContact O-CA 3.48Å; E653-R661 HydrophobicContact CB-CG 3.9Å; E653-R661 PolarHBondContact N-O 3.36Å; E653-R661 WeakPolarHBondContact O-CG 3.28Å; E653-R661 PolarHBondContact O-N 2.86Å; E653-R661 IonicContact OE2-CZ 2.7Å; E653-R661 VanDerWaalsContact OE2-CZ 3.25Å; E653-R661 IonicContact OE2-NE 3.22Å; E653-R661 PolarHBondContact OE2-NE 2.8Å; E653-R661 IonicContact OE2-NH2 3.41Å; E653-R661 PolarHBondContact OE2-NH2 3.36Å; E653-V663 HydrophobicContact CB-CG2 4.33Å; E653-V663 VanDerWaalsContact CD-CG2 3.5Å; E653-V663 HydrophobicContact CG-CB 4.37Å; E653-V663 HydrophobicContact CG-CG2 4.02Å; E653-V663 WeakPolarHBondContact OE2-CG2 3.33Å
654V78.1Confident84Confident89 Ų8963.2 Ų63.254%0.53934%0.338SS..EExtended strand (participates in β ladder)trans-98124.4171.2-168.90000107.1Q659 Q660V654-Q659 CarbonylContact C-O 3.56Å; V654-Q659 WeakPolarHBondContact CA-O 3.14Å; V654-Q660 HydrophobicContact CG2-CG 4.21Å
655D76.7Confident83.2Confident55 Ų5563.8 Ų63.829%0.29434%0.337SS..PPolyproline II helixtrans-72.4172174.375.29.4000111.8Q657 G658 Q659D655-Q657 PolarHBondContact O-N 2.7Å; D655-Q657 VanDerWaalsContact OD1-C 3.3Å; D655-Q657 VanDerWaalsContact OD1-CA 3.3Å; D655-Q657 WeakPolarHBondContact OD1-CA 3.41Å; D655-Q657 WeakPolarHBondContact OD1-CB 3.48Å; D655-Q657 PolarHBondContact OD1-N 3.01Å; D655-G658 PolarHBondContact O-N 3.18Å; D655-G658 PolarHBondContact OD1-N 2.95Å; D655-Q659 PolarHBondContact N-O 3.23Å; D655-Q659 PolarHBondContact OD1-N 2.73Å; D655-Q659 WeakPolarHBondContact OD2-CB 3.38Å
656N79.8Confident81.9Confident178 Ų17868.4 Ų68.495%0.95236%0.362SS*.THydrogen-bonded Turntrans-62.7-13.7179.6-64.3-19.2000113.4
657Q78.2Confident80.3Confident166 Ų16673 Ų7378%0.77639%0.394SS*.THydrogen-bonded Turntrans-96.21.6177.9-59.1-176.92.300112.5D655 Q659D655-Q657 PolarHBondContact O-N 2.7Å; D655-Q657 VanDerWaalsContact OD1-C 3.3Å; D655-Q657 VanDerWaalsContact OD1-CA 3.3Å; D655-Q657 WeakPolarHBondContact OD1-CA 3.41Å; D655-Q657 WeakPolarHBondContact OD1-CB 3.48Å; D655-Q657 PolarHBondContact OD1-N 3.01Å; Q657-Q659 VanDerWaalsContact C-N 3.33Å
658G76.2Confident78.8Confident50 Ų5074.8 Ų74.852%0.51540%0.403SS..SBendtrans82.74.8-177.800000114.4D655D655-G658 PolarHBondContact O-N 3.18Å; D655-G658 PolarHBondContact OD1-N 2.95Å
659Q76Confident77.6Confident126 Ų12683.2 Ų83.259%0.58944%0.44SS*.  trans-80.4135.6176-60.2-67.1-46.400110.2V654 D655 Q657V654-Q659 CarbonylContact C-O 3.56Å; V654-Q659 WeakPolarHBondContact CA-O 3.14Å; D655-Q659 PolarHBondContact N-O 3.23Å; D655-Q659 PolarHBondContact OD1-N 2.73Å; D655-Q659 WeakPolarHBondContact OD2-CB 3.38Å; Q657-Q659 VanDerWaalsContact C-N 3.33Å
660Q77.1Confident76.9Confident144 Ų14488.9 Ų88.967%0.67346%0.459SS*.EExtended strand (participates in β ladder)trans-88.3130.3178.6-68.3-177-7.300110.1I652 E653 V654I652-Q660 HydrophobicContact CG2-CB 3.85Å; I652-Q660 HydrophobicContact CG2-CG 3.93Å; E653-Q660 CarbonylContact O-C 3.45Å; E653-Q660 WeakPolarHBondContact O-CA 3.48Å; V654-Q660 HydrophobicContact CG2-CG 4.21Å
661R81.9Confident76.4Confident137 Ų13792.2 Ų92.252%0.51748%0.475SS..EExtended strand (participates in β ladder)trans-126141.2172.967.5177.9-170.8-1690.6110.1I652 E653 V663I652-R661 WeakPolarHBondContact CA-O 3.41Å; E653-R661 HydrophobicContact CB-CG 3.9Å; E653-R661 PolarHBondContact N-O 3.36Å; E653-R661 WeakPolarHBondContact O-CG 3.28Å; E653-R661 PolarHBondContact O-N 2.86Å; E653-R661 IonicContact OE2-CZ 2.7Å; E653-R661 VanDerWaalsContact OE2-CZ 3.25Å; E653-R661 IonicContact OE2-NE 3.22Å; E653-R661 PolarHBondContact OE2-NE 2.8Å; E653-R661 IonicContact OE2-NH2 3.41Å; E653-R661 PolarHBondContact OE2-NH2 3.36Å; R661-V663 HydrophobicContact CG-CG2 4.02Å
662V83.9Confident76.6Confident12 Ų1292.3 Ų92.37%0.07348%0.478CS..EExtended strand (participates in β ladder)trans-91.7122.4174-179.60000109.1V651 I652 W778V651-V662 WeakPolarHBondContact O-CA 3.19Å; I652-V662 HydrophobicContact CG1-CG2 4.36Å; V662-W778 HydrophobicContact CB-CD2 3.91Å; V662-W778 HydrophobicContact CB-CE3 4.01Å; V662-W778 HydrophobicContact CB-CG 4.14Å; V662-W778 HydrophobicContact CG1-CB 4.25Å; V662-W778 HydrophobicContact CG1-CD2 4.39Å; V662-W778 HydrophobicContact CG1-CG 4.09Å; V662-W778 HydrophobicContact CG2-CD2 3.63Å; V662-W778 HydrophobicContact CG2-CE3 3.89Å; V662-W778 HydrophobicContact CG2-CG 4.14Å; V662-W778 HydrophobicContact CG2-CH2 4.11Å; V662-W778 HydrophobicContact CG2-CZ2 3.86Å; V662-W778 HydrophobicContact CG2-CZ3 4.12Å
663V83.5Confident77.1Confident37 Ų3791.4 Ų91.422%0.22447%0.474CS..EExtended strand (participates in β ladder)trans-114134.4178.8-1770000109.5V651 E653 R661V651-V663 PolarHBondContact N-O 3.22Å; V651-V663 PolarHBondContact O-N 3.28Å; E653-V663 HydrophobicContact CB-CG2 4.33Å; E653-V663 VanDerWaalsContact CD-CG2 3.5Å; E653-V663 HydrophobicContact CG-CB 4.37Å; E653-V663 HydrophobicContact CG-CG2 4.02Å; E653-V663 WeakPolarHBondContact OE2-CG2 3.33Å; R661-V663 HydrophobicContact CG-CG2 4.02Å
664P84.2Confident77.7Confident29 Ų2990.1 Ų90.119%0.18848%0.475CS..EExtended strand (participates in β ladder)trans-65.1134.817426.4-34.1000110.7V648 N666 L805V648-P664 HydrophobicContact CG2-CB 3.61Å; P664-N666 PolarHBondContact O-N 3.03Å; P664-N666 VanDerWaalsContact O-N 3.13Å; P664-L805 HydrophobicContact CB-CD2 3.91Å; P664-L805 HydrophobicContact CG-CD2 3.83Å
665M77.3Confident78.5Confident41 Ų4186.8 Ų86.820%0.20246%0.457CS..  trans-71.1109.8175.1-167176.8-77.300110.6P649 V651 S667 L668 E751P649-M665 PolarHBondContact O-N 3.17Å; V651-M665 HydrophobicContact CG2-CE 3.4Å; M665-S667 VanDerWaalsContact C-N 3.35Å; M665-S667 PolarHBondContact O-N 3.05Å; M665-L668 HydrophobicContact CB-CD1 4.44Å; M665-L668 HydrophobicContact SD-CD1 4.26Å; M665-E751 HydrophobicContact CE-CB 4.11Å; M665-E751 HydrophobicContact CE-CG 3.91Å; M665-E751 HydrophobicContact SD-CB 4.06Å; M665-E751 HydrophobicContact SD-CG 3.54Å; M665-E751 VanDerWaalsContact SD-CG 3.54Å; M665-E751 VanDerWaalsContact SD-OE2 3.38Å
666N67.5Low79.2Confident107 Ų10785.6 Ų85.657%0.57245%0.451SS*.THydrogen-bonded Turntrans-77.5-13.7-173-79.2-34.4000115P664 L668 R670P664-N666 PolarHBondContact O-N 3.03Å; P664-N666 VanDerWaalsContact O-N 3.13Å; N666-L668 PolarHBondContact O-N 3.43Å; N666-R670 PolarHBondContact OD1-NH2 2.78Å; N666-R670 VanDerWaalsContact OD1-NH2 3.15Å
667S61.3Low79.9Confident108 Ų10877.4 Ų77.476%0.75541%0.407SS*.THydrogen-bonded Turntrans-74.7-5.5-174.8-51.70000114.4M665M665-S667 VanDerWaalsContact C-N 3.35Å; M665-S667 PolarHBondContact O-N 3.05Å
668L59.9Low80.6Confident53 Ų5369.5 Ų69.528%0.27737%0.37SS..SBendtrans-101.6147-172.2-71.2165.4000112.9P649 M665 N666 R670 E751P649-L668 VanDerWaalsContact CD-CD1 3.43Å; P649-L668 HydrophobicContact CG-CD1 3.59Å; M665-L668 HydrophobicContact CB-CD1 4.44Å; M665-L668 HydrophobicContact SD-CD1 4.26Å; N666-L668 PolarHBondContact O-N 3.43Å; L668-R670 PolarHBondContact O-N 3.41Å; L668-R670 VanDerWaalsContact O-N 3.15Å; L668-E751 WeakPolarHBondContact CD1-OE2 3.36Å; L668-E751 WeakPolarHBondContact CD2-OE2 3.44Å
669K64.7Low81.4Confident180 Ų18069.1 Ų69.178%0.78336%0.356SS*.  trans-60.9117.2166.4-172.9-176.2175.9-167.40108.5D671K669-D671 IonicContact NZ-OD1 2.98Å; K669-D671 PolarHBondContact O-N 3.38Å
670R74.3Confident82.2Confident138 Ų13863.5 Ų63.552%0.52133%0.33SS..  trans-79.397.6176.9-59.7-178.3-165.2146-0.1108.9C646 V648 N666 L668 S672C646-R670 HydrophobicContact CB-CB 4.45Å; V648-R670 HydrophobicContact CG1-CG 4.27Å; N666-R670 PolarHBondContact OD1-NH2 2.78Å; N666-R670 VanDerWaalsContact OD1-NH2 3.15Å; L668-R670 PolarHBondContact O-N 3.41Å; L668-R670 VanDerWaalsContact O-N 3.15Å; R670-S672 PolarHBondContact O-N 3.4Å
671D77.2Confident83Confident79 Ų7956.7 Ų56.742%0.42230%0.298SS..  trans-74.9112.8170.4-68.5-29.7000108.7K669 L673K669-D671 IonicContact NZ-OD1 2.98Å; K669-D671 PolarHBondContact O-N 3.38Å; D671-L673 PolarHBondContact O-N 2.93Å
672S87.4Confident83.6Confident64 Ų6453.4 Ų53.445%0.44829%0.285SS..EExtended strand (participates in β ladder)trans-76119.5175.3-177.40000109.7R670 D803R670-S672 PolarHBondContact O-N 3.4Å; S672-D803 WeakPolarHBondContact CB-OD2 3.34Å; S672-D803 PolarHBondContact OG-OD2 3.43Å
673L92.9Very high84Confident55 Ų5556.3 Ų56.329%0.28830%0.297SS..EExtended strand (participates in β ladder)trans-97.6155173.2-59.9175000108.9A644 F645 L647 D671A644-L673 CarbonylContact C-O 3.6Å; A644-L673 VanDerWaalsContact CA-O 3.23Å; A644-L673 WeakPolarHBondContact CA-O 3.19Å; F645-L673 HydrophobicContact CD1-CB 4.37Å; F645-L673 HydrophobicContact CD2-CB 4.44Å; F645-L673 HydrophobicContact CE1-CB 3.96Å; F645-L673 HydrophobicContact CE2-CB 4.06Å; F645-L673 HydrophobicContact CE2-CD1 3.91Å; F645-L673 HydrophobicContact CZ-CB 3.8Å; F645-L673 HydrophobicContact CZ-CD1 4.09Å; F645-L673 PolarHBondContact N-O 3.49Å; F645-L673 PolarHBondContact O-N 3.23Å; F645-L673 VanDerWaalsContact O-O 3.13Å; L647-L673 HydrophobicContact CB-CD1 4.33Å; D671-L673 PolarHBondContact O-N 2.93Å
674A93.6Very high84.5Confident45 Ų4554.7 Ų54.737%0.37229%0.287SS..EExtended strand (participates in β ladder)trans-132.3126.1172.100000110.2R642 I643R642-A674 PolarHBondContact NH2-O 2.59Å; I643-A674 WeakPolarHBondContact O-CA 3.44Å
675A93.9Very high85Confident19 Ų1953.5 Ų53.516%0.15728%0.279CS..EExtended strand (participates in β ladder)trans-129.3169.8176.400000110.6R642 I643 F645 L679 L790R642-A675 CarbonylContact C-O 3.36Å; R642-A675 WeakPolarHBondContact CA-O 3.39Å; R642-A675 WeakPolarHBondContact CB-O 3.1Å; I643-A675 PolarHBondContact N-O 2.79Å; I643-A675 PolarHBondContact O-N 3.18Å; I643-A675 VanDerWaalsContact O-N 3.08Å; F645-A675 HydrophobicContact CE1-CB 3.68Å; F645-A675 HydrophobicContact CZ-CB 4.42Å; A675-L679 HydrophobicContact CB-CB 4.43Å; A675-L679 HydrophobicContact CB-CD2 3.68Å; A675-L790 HydrophobicContact CB-CD1 4.03Å
676N92.7Very high85.8Confident30 Ų3054.5 Ų54.516%0.1628%0.283CS..EExtended strand (participates in β ladder)trans-59.8140.3169.7176.3-68.4000109.6K540 P640 V641 V678 L679K540-N676 PolarHBondContact NZ-OD1 2.96Å; K540-N676 VanDerWaalsContact NZ-OD1 3.07Å; P640-N676 WeakPolarHBondContact CB-ND2 3.41Å; V641-N676 WeakPolarHBondContact O-CA 3.33Å; N676-V678 VanDerWaalsContact C-N 3.32Å; N676-V678 PolarHBondContact O-N 3.16Å; N676-V678 WeakPolarHBondContact OD1-CG2 3.22Å; N676-V678 PolarHBondContact OD1-N 3.29Å; N676-L679 WeakPolarHBondContact O-CB 3.48Å; N676-L679 PolarHBondContact O-N 3.39Å; N676-L679 VanDerWaalsContact O-N 3.08Å
677D93.7Very high86.9Confident5 Ų553.3 Ų53.33%0.02727%0.274CS..THydrogen-bonded Turntrans-68.7-25.1-172.367.6-21000114.6V641 I643 L679 L790 R791V641-D677 HydrophobicContact CG1-CB 4.36Å; V641-D677 PolarHBondContact O-N 3.19Å; I643-D677 HydrophobicContact CB-CB 4.46Å; I643-D677 HydrophobicContact CD1-CB 3.51Å; I643-D677 HydrophobicContact CG1-CB 3.73Å; D677-L679 VanDerWaalsContact C-N 3.29Å; D677-L790 PolarHBondContact O-N 2.96Å; D677-R791 HydrophobicContact CB-CB 4.14Å; D677-R791 VanDerWaalsContact CG-NH2 3.28Å; D677-R791 WeakPolarHBondContact O-CB 3.26Å; D677-R791 PolarHBondContact O-N 3.31Å; D677-R791 IonicContact OD1-NH2 3.83Å; D677-R791 PolarHBondContact OD1-NH2 2.92Å; D677-R791 IonicContact OD2-CZ 3.01Å; D677-R791 IonicContact OD2-NE 3.08Å; D677-R791 PolarHBondContact OD2-NE 3.26Å; D677-R791 IonicContact OD2-NH2 3.91Å; D677-R791 PolarHBondContact OD2-NH2 3.27Å
678V92.6Very high88.4Confident0 Ų048.2 Ų48.20%024%0.239CC..THydrogen-bonded Turntrans-88.411.7172.3-59.60000113.4Y518 N520 K540 N676 L680Y518-V678 WeakPolarHBondContact O-CG1 2.83Å; N520-V678 PolarHBondContact ND2-O 3Å; N520-V678 PolarHBondContact OD1-O 2.97Å; K540-V678 HydrophobicContact CB-CG2 4.43Å; K540-V678 HydrophobicContact CD-CG2 3.49Å; K540-V678 VanDerWaalsContact CD-CG2 3.49Å; K540-V678 HydrophobicContact CG-CG2 3.74Å; N676-V678 VanDerWaalsContact C-N 3.32Å; N676-V678 PolarHBondContact O-N 3.16Å; N676-V678 WeakPolarHBondContact OD1-CG2 3.22Å; N676-V678 PolarHBondContact OD1-N 3.29Å; V678-L680 PolarHBondContact O-N 3.28Å
679L93Very high89.9Confident42 Ų4246.5 Ų46.522%0.2223%0.229CC..  trans-60.3129.7170.9-174.575.9000110A675 N676 D677 K683 V684 N789 L790A675-L679 HydrophobicContact CB-CB 4.43Å; A675-L679 HydrophobicContact CB-CD2 3.68Å; N676-L679 WeakPolarHBondContact O-CB 3.48Å; N676-L679 PolarHBondContact O-N 3.39Å; N676-L679 VanDerWaalsContact O-N 3.08Å; D677-L679 VanDerWaalsContact C-N 3.29Å; L679-K683 HydrophobicContact CD1-CB 3.73Å; L679-K683 HydrophobicContact CD1-CG 4.17Å; L679-K683 HydrophobicContact CD2-CB 4.5Å; L679-K683 HydrophobicContact CG-CB 4.09Å; L679-V684 HydrophobicContact CD2-CG2 4.11Å; L679-N789 CarbonylContact O-C 3.54Å; L679-N789 VanDerWaalsContact O-CA 3.28Å; L679-N789 WeakPolarHBondContact O-CA 3.47Å; L679-L790 HydrophobicContact CB-CD1 3.98Å; L679-L790 HydrophobicContact CB-CG 4.31Å; L679-L790 HydrophobicContact CD2-CD1 4.12Å; L679-L790 PolarHBondContact O-N 2.99Å
680L93.5Very high91.1Very high9 Ų941.8 Ų41.85%0.04721%0.21CC..BIsolated β-bridgetrans-71.8145.7176.5-67.2-173.3000112.3N520 D538 V678 R682 K683 V684 N787 M788 N789N520-L680 WeakPolarHBondContact ND2-CD2 3.06Å; D538-L680 VanDerWaalsContact OD1-CD1 3.3Å; D538-L680 WeakPolarHBondContact OD1-CD1 3.35Å; V678-L680 PolarHBondContact O-N 3.28Å; L680-R682 HydrophobicContact CB-CB 4.35Å; L680-R682 PolarHBondContact O-N 3.35Å; L680-K683 WeakPolarHBondContact O-CB 3.43Å; L680-K683 PolarHBondContact O-N 3.18Å; L680-V684 PolarHBondContact O-N 3.3Å; L680-N787 VanDerWaalsContact CD2-O 3.22Å; L680-N787 WeakPolarHBondContact CD2-O 3.22Å; L680-M788 CarbonylContact C-O 3.55Å; L680-M788 WeakPolarHBondContact CA-O 3.3Å; L680-N789 HydrophobicContact CD2-CB 4.21Å
681I94.6Very high91.7Very high0 Ų041 Ų410%021%0.207CC..Hα-helixtrans-59.4-33.4174.2-66.4-56.6000111.1K683 V684 M685 I777 L784 M788 L790 L806I681-K683 PolarHBondContact O-N 2.82Å; I681-V684 HydrophobicContact CD1-CG2 4.46Å; I681-V684 CarbonylContact O-C 3.47Å; I681-V684 WeakPolarHBondContact O-CA 3.26Å; I681-V684 VanDerWaalsContact O-CB 3.26Å; I681-V684 WeakPolarHBondContact O-CB 3.33Å; I681-V684 PolarHBondContact O-N 3.36Å; I681-M685 HydrophobicContact CG2-CE 3.92Å; I681-M685 HydrophobicContact CG2-CG 4.46Å; I681-M685 HydrophobicContact CG2-SD 4.42Å; I681-M685 WeakPolarHBondContact O-CG 3.22Å; I681-M685 PolarHBondContact O-N 3.5Å; I681-I777 HydrophobicContact CG2-CB 3.79Å; I681-I777 HydrophobicContact CG2-CG1 3.95Å; I681-I777 HydrophobicContact CG2-CG2 4.2Å; I681-L784 HydrophobicContact CD1-CD1 3.65Å; I681-L784 HydrophobicContact CG1-CB 4.13Å; I681-L784 HydrophobicContact CG1-CD1 4.02Å; I681-L784 HydrophobicContact CG2-CB 4.12Å; I681-M788 HydrophobicContact CG1-CB 3.97Å; I681-M788 HydrophobicContact CG1-CG 4.42Å; I681-M788 WeakPolarHBondContact CG1-O 3.39Å; I681-M788 PolarHBondContact N-O 3.09Å; I681-L790 HydrophobicContact CD1-CD2 3.87Å; I681-L806 HydrophobicContact CD1-CD1 4.44Å
682R93.2Very high92.2Very high68 Ų6837.4 Ų37.426%0.25719%0.188SC..Hα-helixtrans-50.1-41.5169.4178.1-176.8-59.2-76.1-1.7113.2L680 V684 M685 E686 E772 P786 N787L680-R682 HydrophobicContact CB-CB 4.35Å; L680-R682 PolarHBondContact O-N 3.35Å; R682-V684 VanDerWaalsContact C-N 3.33Å; R682-M685 WeakPolarHBondContact O-CB 3.36Å; R682-M685 PolarHBondContact O-N 3.26Å; R682-E686 PolarHBondContact O-N 3.4Å; R682-E772 IonicContact CZ-OE1 2.71Å; R682-E772 IonicContact NH1-OE1 2.61Å; R682-E772 PolarHBondContact NH1-OE1 3.17Å; R682-E772 IonicContact NH1-OE2 3.79Å; R682-E772 PolarHBondContact NH1-OE2 3.06Å; R682-P786 HydrophobicContact CB-CB 4.16Å; R682-P786 VanDerWaalsContact CB-O 3.26Å; R682-P786 WeakPolarHBondContact CB-O 3.26Å; R682-P786 PolarHBondContact N-O 2.88Å; R682-N787 PolarHBondContact NH2-OD1 3.31Å
683K93Very high92.2Very high73 Ų7338.3 Ų38.332%0.31718%0.182SC..Hα-helixtrans-73.3-27176.9-70.8-64.3179.3-172.70112.6D538 L679 L680 I681 E686 H687D538-K683 WeakPolarHBondContact OD2-CE 3.29Å; D538-K683 IonicContact OD2-NZ 3.47Å; L679-K683 HydrophobicContact CD1-CB 3.73Å; L679-K683 HydrophobicContact CD1-CG 4.17Å; L679-K683 HydrophobicContact CD2-CB 4.5Å; L679-K683 HydrophobicContact CG-CB 4.09Å; L680-K683 WeakPolarHBondContact O-CB 3.43Å; L680-K683 PolarHBondContact O-N 3.18Å; I681-K683 PolarHBondContact O-N 2.82Å; K683-E686 VanDerWaalsContact CD-OE2 3.22Å; K683-E686 WeakPolarHBondContact CD-OE2 3.42Å; K683-E686 IonicContact NZ-OE2 3.97Å; K683-E686 PolarHBondContact NZ-OE2 2.68Å; K683-H687 WeakPolarHBondContact O-CB 3.38Å; K683-H687 PolarHBondContact O-N 2.77Å
684V94.8Very high91.8Very high3 Ų342.1 Ų42.12%0.01820%0.196CC..Hα-helixtrans-68.3-42.8168.9-174.10000110.2F645 L647 L679 L680 I681 R682 E686 H687 V688 I777 L790 L806F645-V684 HydrophobicContact CE2-CG1 4.46Å; L647-V684 HydrophobicContact CD1-CG1 4.12Å; L647-V684 HydrophobicContact CD2-CG1 4.44Å; L679-V684 HydrophobicContact CD2-CG2 4.11Å; L680-V684 PolarHBondContact O-N 3.3Å; I681-V684 HydrophobicContact CD1-CG2 4.46Å; I681-V684 CarbonylContact O-C 3.47Å; I681-V684 WeakPolarHBondContact O-CA 3.26Å; I681-V684 VanDerWaalsContact O-CB 3.26Å; I681-V684 WeakPolarHBondContact O-CB 3.33Å; I681-V684 PolarHBondContact O-N 3.36Å; R682-V684 VanDerWaalsContact C-N 3.33Å; V684-E686 PolarHBondContact O-N 3.2Å; V684-H687 WeakPolarHBondContact O-CB 3.5Å; V684-H687 PolarHBondContact O-N 3.3Å; V684-V688 WeakPolarHBondContact O-CG2 3.26Å; V684-V688 PolarHBondContact O-N 3.15Å; V684-I777 HydrophobicContact CG1-CD1 4.2Å; V684-I777 HydrophobicContact CG1-CG1 4.5Å; V684-L790 HydrophobicContact CG2-CD2 4.17Å; V684-L806 HydrophobicContact CG1-CD1 4.31Å
685M94.4Very high91.3Very high5 Ų542 Ų423%0.02519%0.189CC..Hα-helixtrans-59.4-45.7174-66.2166.6167.300111.4I681 R682 H687 V688 F689 P771 E772 I775 I777 P786I681-M685 HydrophobicContact CG2-CE 3.92Å; I681-M685 HydrophobicContact CG2-CG 4.46Å; I681-M685 HydrophobicContact CG2-SD 4.42Å; I681-M685 WeakPolarHBondContact O-CG 3.22Å; I681-M685 PolarHBondContact O-N 3.5Å; R682-M685 WeakPolarHBondContact O-CB 3.36Å; R682-M685 PolarHBondContact O-N 3.26Å; M685-H687 VanDerWaalsContact C-N 3.33Å; M685-H687 PolarHBondContact O-N 2.95Å; M685-V688 PolarHBondContact O-N 3.47Å; M685-F689 WeakPolarHBondContact O-CB 3.5Å; M685-F689 PolarHBondContact O-N 2.86Å; M685-P771 HydrophobicContact CB-CB 4.31Å; M685-E772 HydrophobicContact SD-CB 3.74Å; M685-I775 HydrophobicContact CB-CG2 4.23Å; M685-I775 WeakPolarHBondContact CE-O 3.07Å; M685-I775 HydrophobicContact CG-CG2 4.13Å; M685-I777 HydrophobicContact CE-CB 4.32Å; M685-I777 HydrophobicContact CE-CG1 4.03Å; M685-I777 HydrophobicContact CG-CD1 4.29Å; M685-I777 HydrophobicContact CG-CG1 3.52Å; M685-P786 HydrophobicContact CE-CB 4.48Å; M685-P786 HydrophobicContact CE-CG 4.01Å; M685-P786 HydrophobicContact SD-CB 4.07Å; M685-P786 HydrophobicContact SD-CG 4.04Å
686E92.6Very high90.8Very high61 Ų6141.1 Ų41.129%0.28518%0.182SC..Hα-helixtrans-61.1-40.8175.3-171.3-178.1174.800112R682 K683 V684 F689 Q690 P771R682-E686 PolarHBondContact O-N 3.4Å; K683-E686 VanDerWaalsContact CD-OE2 3.22Å; K683-E686 WeakPolarHBondContact CD-OE2 3.42Å; K683-E686 IonicContact NZ-OE2 3.97Å; K683-E686 PolarHBondContact NZ-OE2 2.68Å; V684-E686 PolarHBondContact O-N 3.2Å; E686-F689 WeakPolarHBondContact O-CB 3.45Å; E686-F689 PolarHBondContact O-N 3.17Å; E686-Q690 WeakPolarHBondContact O-CB 3.29Å; E686-Q690 VanDerWaalsContact O-CG 3.3Å; E686-Q690 WeakPolarHBondContact O-CG 3.31Å; E686-Q690 PolarHBondContact O-N 3.44Å; E686-Q690 PolarHBondContact OE1-NE2 3.01Å; E686-P771 HydrophobicContact CB-CG 4.28Å; E686-P771 HydrophobicContact CG-CG 4.4Å
687H92Very high90.1Very high82 Ų8242.2 Ų42.238%0.3819%0.188SC..Hα-helixtrans-62.7-44175.4179.575.8000112.2K683 V684 M685 R691K683-H687 WeakPolarHBondContact O-CB 3.38Å; K683-H687 PolarHBondContact O-N 2.77Å; V684-H687 WeakPolarHBondContact O-CB 3.5Å; V684-H687 PolarHBondContact O-N 3.3Å; M685-H687 VanDerWaalsContact C-N 3.33Å; M685-H687 PolarHBondContact O-N 2.95Å; H687-R691 WeakPolarHBondContact O-CB 3.2Å; H687-R691 PolarHBondContact O-N 3.01Å
688V92Very high89.2Confident2 Ų245.3 Ų45.31%0.01221%0.207CC..Hα-helixtrans-60.7-48.4174.1174.20000110.2L647 V684 M685 Q690 R691 L692 I775 I777 Y808L647-V688 HydrophobicContact CD1-CG2 4.06Å; L647-V688 HydrophobicContact CD2-CG2 3.38Å; L647-V688 HydrophobicContact CG-CG2 4.11Å; V684-V688 WeakPolarHBondContact O-CG2 3.26Å; V684-V688 PolarHBondContact O-N 3.15Å; M685-V688 PolarHBondContact O-N 3.47Å; V688-Q690 PolarHBondContact O-N 2.9Å; V688-R691 PolarHBondContact O-N 3.22Å; V688-R691 VanDerWaalsContact O-N 3.16Å; V688-L692 HydrophobicContact CG1-CD1 3.65Å; V688-L692 HydrophobicContact CG1-CG 4.18Å; V688-L692 WeakPolarHBondContact O-CG 3.12Å; V688-L692 PolarHBondContact O-N 3.3Å; V688-I775 HydrophobicContact CB-CD1 4.31Å; V688-I775 HydrophobicContact CB-CG2 4.32Å; V688-I775 HydrophobicContact CG1-CD1 4.05Å; V688-I775 HydrophobicContact CG1-CG2 4.14Å; V688-I777 HydrophobicContact CG2-CD1 4.1Å; V688-Y808 HydrophobicContact CG1-CD1 4.38Å; V688-Y808 HydrophobicContact CG1-CD2 3.59Å; V688-Y808 HydrophobicContact CG1-CE2 4.03Å; V688-Y808 HydrophobicContact CG1-CG 3.78Å; V688-Y808 HydrophobicContact CG2-CD1 4.23Å; V688-Y808 HydrophobicContact CG2-CG 4.12Å
689F91.5Very high88.3Confident16 Ų1647.5 Ų47.57%0.0722%0.219CC..Hα-helixtrans-55.6-51.3179.1-176.8-98.5000111.8M685 E686 R691 L692 Y693 I760 T763 A764 P769 P771 I774 I775M685-F689 WeakPolarHBondContact O-CB 3.5Å; M685-F689 PolarHBondContact O-N 2.86Å; E686-F689 WeakPolarHBondContact O-CB 3.45Å; E686-F689 PolarHBondContact O-N 3.17Å; F689-R691 VanDerWaalsContact C-N 3.32Å; F689-R691 PolarHBondContact O-N 2.98Å; F689-L692 PolarHBondContact O-N 2.84Å; F689-Y693 VanDerWaalsContact O-CB 3.22Å; F689-Y693 WeakPolarHBondContact O-CB 3.25Å; F689-Y693 PolarHBondContact O-N 2.81Å; F689-I760 HydrophobicContact CD2-CG2 4.09Å; F689-I760 HydrophobicContact CE2-CB 4.41Å; F689-I760 HydrophobicContact CE2-CG2 3.83Å; F689-I760 HydrophobicContact CZ-CG2 4.28Å; F689-T763 HydrophobicContact CE2-CG2 4.15Å; F689-T763 HydrophobicContact CZ-CG2 4.42Å; F689-A764 HydrophobicContact CE1-CB 4.18Å; F689-A764 HydrophobicContact CZ-CB 3.71Å; F689-P769 HydrophobicContact CZ-CB 4.4Å; F689-P771 HydrophobicContact CB-CB 3.88Å; F689-P771 HydrophobicContact CB-CG 4.03Å; F689-P771 HydrophobicContact CD1-CG 4.22Å; F689-P771 HydrophobicContact CD2-CB 4.37Å; F689-P771 HydrophobicContact CD2-CG 4.49Å; F689-P771 HydrophobicContact CG-CB 4.13Å; F689-P771 HydrophobicContact CG-CG 4Å; F689-I774 HydrophobicContact CD2-CD1 3.95Å; F689-I774 HydrophobicContact CE2-CD1 3.82Å; F689-I775 HydrophobicContact CB-CD1 3.51Å; F689-I775 HydrophobicContact CD2-CD1 3.94Å; F689-I775 HydrophobicContact CG-CD1 4.24Å
690Q89.8Confident87.1Confident82 Ų8248.8 Ų48.838%0.38323%0.228SC..Hα-helixtrans-63.5-37.7178.7-70.4177.512.100112.2E686 V688 K694E686-Q690 WeakPolarHBondContact O-CB 3.29Å; E686-Q690 VanDerWaalsContact O-CG 3.3Å; E686-Q690 WeakPolarHBondContact O-CG 3.31Å; E686-Q690 PolarHBondContact O-N 3.44Å; E686-Q690 PolarHBondContact OE1-NE2 3.01Å; V688-Q690 PolarHBondContact O-N 2.9Å; Q690-K694 WeakPolarHBondContact O-CB 3.43Å; Q690-K694 VanDerWaalsContact O-CG 3.25Å; Q690-K694 WeakPolarHBondContact O-CG 3.39Å; Q690-K694 PolarHBondContact O-N 3.41Å
691R87.8Confident85.3Confident120 Ų12055.6 Ų55.645%0.45326%0.262SS..Hα-helixtrans-65-45.1177.2-176.5178.9177.4171.20.4111.2H687 V688 F689 L695H687-R691 WeakPolarHBondContact O-CB 3.2Å; H687-R691 PolarHBondContact O-N 3.01Å; V688-R691 PolarHBondContact O-N 3.22Å; V688-R691 VanDerWaalsContact O-N 3.16Å; F689-R691 VanDerWaalsContact C-N 3.32Å; F689-R691 PolarHBondContact O-N 2.98Å; R691-L695 PolarHBondContact O-N 2.83Å; R691-L695 VanDerWaalsContact O-N 3.12Å
692L87.4Confident83.2Confident5 Ų560.8 Ų60.83%0.02629%0.289CS..Hα-helixtrans-74.5-33.5179.4-61.4173.7000112.2V688 F689 L695 A696 I760 Y808 V810V688-L692 HydrophobicContact CG1-CD1 3.65Å; V688-L692 HydrophobicContact CG1-CG 4.18Å; V688-L692 WeakPolarHBondContact O-CG 3.12Å; V688-L692 PolarHBondContact O-N 3.3Å; F689-L692 PolarHBondContact O-N 2.84Å; L692-L695 WeakPolarHBondContact O-CB 3.39Å; L692-L695 PolarHBondContact O-N 3.1Å; L692-A696 WeakPolarHBondContact O-CB 3.48Å; L692-A696 PolarHBondContact O-N 2.86Å; L692-I760 HydrophobicContact CB-CD1 3.39Å; L692-I760 HydrophobicContact CD1-CD1 3.57Å; L692-I760 HydrophobicContact CG-CD1 4.1Å; L692-Y808 HydrophobicContact CD1-CD2 4.44Å; L692-Y808 HydrophobicContact CD1-CE2 3.99Å; L692-Y808 HydrophobicContact CD2-CE2 4.36Å; L692-V810 HydrophobicContact CD1-CG2 3.99Å
693Y87.2Confident80.9Confident82 Ų8260.8 Ų60.832%0.32231%0.311SS..Hα-helixtrans-64.1-46.9173.3-179.6-108.9000111.2F689 L695 A696 D697 I760 A764F689-Y693 VanDerWaalsContact O-CB 3.22Å; F689-Y693 WeakPolarHBondContact O-CB 3.25Å; F689-Y693 PolarHBondContact O-N 2.81Å; Y693-L695 VanDerWaalsContact C-N 3.27Å; Y693-L695 PolarHBondContact O-N 2.76Å; Y693-A696 WeakPolarHBondContact O-CB 3.4Å; Y693-A696 PolarHBondContact O-N 2.75Å; Y693-A696 VanDerWaalsContact O-N 3.11Å; Y693-D697 WeakPolarHBondContact CE1-OD2 3.39Å; Y693-D697 VanDerWaalsContact CZ-OD2 3.23Å; Y693-D697 PolarHBondContact O-N 2.91Å; Y693-D697 PolarHBondContact OH-OD2 2.83Å; Y693-I760 HydrophobicContact CD2-CG2 4.19Å; Y693-I760 HydrophobicContact CG-CG2 4.48Å; Y693-A764 HydrophobicContact CD2-CB 3.61Å; Y693-A764 HydrophobicContact CE2-CB 3.47Å; Y693-A764 VanDerWaalsContact CE2-CB 3.47Å; Y693-A764 HydrophobicContact CG-CB 4.41Å
694K84.9Confident78.1Confident136 Ų13662.1 Ų62.159%0.59133%0.325SS*.Hα-helixtrans-57.6-40.4172.2-74.9172.7-177.3176.40112.1Q690 T698Q690-K694 WeakPolarHBondContact O-CB 3.43Å; Q690-K694 VanDerWaalsContact O-CG 3.25Å; Q690-K694 WeakPolarHBondContact O-CG 3.39Å; Q690-K694 PolarHBondContact O-N 3.41Å; K694-T698 VanDerWaalsContact O-CG2 3.31Å; K694-T698 WeakPolarHBondContact O-CG2 3.4Å; K694-T698 PolarHBondContact O-N 3.48Å; K694-T698 PolarHBondContact O-OG1 3.44Å
695L83.5Confident75.2Confident41 Ų4168.4 Ų68.422%0.21536%0.358CS..Hα-helixtrans-62.9-47.3174.9-178.964.9000110.9R691 L692 Y693 D697 T698 L699 P749 L757R691-L695 PolarHBondContact O-N 2.83Å; R691-L695 VanDerWaalsContact O-N 3.12Å; L692-L695 WeakPolarHBondContact O-CB 3.39Å; L692-L695 PolarHBondContact O-N 3.1Å; Y693-L695 VanDerWaalsContact C-N 3.27Å; Y693-L695 PolarHBondContact O-N 2.76Å; L695-D697 PolarHBondContact O-N 2.83Å; L695-T698 WeakPolarHBondContact CA-OG1 3.36Å; L695-T698 PolarHBondContact O-N 2.9Å; L695-T698 PolarHBondContact O-OG1 3.13Å; L695-L699 HydrophobicContact CD1-CD1 4.42Å; L695-L699 HydrophobicContact CG-CD1 4.17Å; L695-L699 WeakPolarHBondContact O-CD1 3.3Å; L695-L699 VanDerWaalsContact O-CG 3.26Å; L695-L699 WeakPolarHBondContact O-CG 3.47Å; L695-L699 PolarHBondContact O-N 2.91Å; L695-L699 VanDerWaalsContact O-N 3.11Å; L695-P749 HydrophobicContact CD2-CG 4.26Å; L695-L757 HydrophobicContact CD2-CD2 4.4Å
696A82.4Confident72Confident2 Ų272.6 Ų72.62%0.01739%0.388CS..Hα-helixtrans-59.4-45.1177.100000111.8L692 Y693 L699 T700 L757 I761L692-A696 WeakPolarHBondContact O-CB 3.48Å; L692-A696 PolarHBondContact O-N 2.86Å; Y693-A696 WeakPolarHBondContact O-CB 3.4Å; Y693-A696 PolarHBondContact O-N 2.75Å; Y693-A696 VanDerWaalsContact O-N 3.11Å; A696-L699 WeakPolarHBondContact O-CB 3.34Å; A696-L699 PolarHBondContact O-N 2.95Å; A696-L699 VanDerWaalsContact O-N 3.13Å; A696-T700 WeakPolarHBondContact O-CG2 3.48Å; A696-T700 PolarHBondContact O-N 2.7Å; A696-T700 PolarHBondContact O-OG1 3.16Å; A696-L757 HydrophobicContact CB-CB 4.11Å; A696-L757 HydrophobicContact CB-CD2 4.07Å; A696-I761 HydrophobicContact CB-CD1 3.88Å; A696-I761 HydrophobicContact CB-CG1 3.86Å
697D77.6Confident68.9Low53 Ų5372.8 Ų72.828%0.28340%0.396SS..Hα-helixtrans-63-42.3176.6-79.6-9.4000112.5Y693 L695 L699 T700 M701Y693-D697 WeakPolarHBondContact CE1-OD2 3.39Å; Y693-D697 VanDerWaalsContact CZ-OD2 3.23Å; Y693-D697 PolarHBondContact O-N 2.91Å; Y693-D697 PolarHBondContact OH-OD2 2.83Å; L695-D697 PolarHBondContact O-N 2.83Å; D697-L699 PolarHBondContact O-N 2.89Å; D697-T700 WeakPolarHBondContact CA-OG1 3.41Å; D697-T700 PolarHBondContact O-N 2.98Å; D697-T700 PolarHBondContact O-OG1 3.2Å; D697-M701 WeakPolarHBondContact O-CB 3.3Å; D697-M701 VanDerWaalsContact O-CG 3.26Å; D697-M701 WeakPolarHBondContact O-CG 3.31Å; D697-M701 PolarHBondContact O-N 2.72Å
698T76.3Confident65.9Low70 Ų7074.2 Ų74.243%0.42941%0.412SS..Hα-helixtrans-62.1-31.8174.954.90000112.2K694 L695 N702K694-T698 VanDerWaalsContact O-CG2 3.31Å; K694-T698 WeakPolarHBondContact O-CG2 3.4Å; K694-T698 PolarHBondContact O-N 3.48Å; K694-T698 PolarHBondContact O-OG1 3.44Å; L695-T698 WeakPolarHBondContact CA-OG1 3.36Å; L695-T698 PolarHBondContact O-N 2.9Å; L695-T698 PolarHBondContact O-OG1 3.13Å; T698-N702 VanDerWaalsContact O-CB 3.26Å; T698-N702 WeakPolarHBondContact O-CB 3.39Å; T698-N702 PolarHBondContact O-N 2.98Å; T698-N702 PolarHBondContact O-ND2 3.05Å
699L72.1Confident62.8Low46 Ų4680.2 Ų80.224%0.24145%0.451CS..Hα-helixtrans-77.9-35.6178.2-67.4167000112.6L695 A696 D697 L748 L757L695-L699 HydrophobicContact CD1-CD1 4.42Å; L695-L699 HydrophobicContact CG-CD1 4.17Å; L695-L699 WeakPolarHBondContact O-CD1 3.3Å; L695-L699 VanDerWaalsContact O-CG 3.26Å; L695-L699 WeakPolarHBondContact O-CG 3.47Å; L695-L699 PolarHBondContact O-N 2.91Å; L695-L699 VanDerWaalsContact O-N 3.11Å; A696-L699 WeakPolarHBondContact O-CB 3.34Å; A696-L699 PolarHBondContact O-N 2.95Å; A696-L699 VanDerWaalsContact O-N 3.13Å; D697-L699 PolarHBondContact O-N 2.89Å; L699-L748 HydrophobicContact CD1-CD1 4.33Å; L699-L748 HydrophobicContact CD1-CD2 3.52Å; L699-L748 HydrophobicContact CD1-CG 3.86Å; L699-L748 HydrophobicContact CD2-CD1 3.42Å; L699-L748 VanDerWaalsContact CD2-CD1 3.42Å; L699-L748 HydrophobicContact CD2-CD2 4.21Å; L699-L748 HydrophobicContact CD2-CG 3.78Å; L699-L748 HydrophobicContact CG-CG 4.43Å; L699-L757 HydrophobicContact CD1-CD1 3.6Å
700T67.9Low59.7Low69 Ų6984.6 Ų84.642%0.42348%0.484SS..Hα-helixtrans-72.8-38.4175.257.60000112A696 D697 I761A696-T700 WeakPolarHBondContact O-CG2 3.48Å; A696-T700 PolarHBondContact O-N 2.7Å; A696-T700 PolarHBondContact O-OG1 3.16Å; D697-T700 WeakPolarHBondContact CA-OG1 3.41Å; D697-T700 PolarHBondContact O-N 2.98Å; D697-T700 PolarHBondContact O-OG1 3.2Å; T700-I761 HydrophobicContact CG2-CD1 4.11Å
701M57.1Low56.7Low152 Ų15286.8 Ų86.875%0.74951%0.505SS*.Hα-helixtrans-70.5-32.5177.7-69.4-64.2109.400113.2D697 G703D697-M701 WeakPolarHBondContact O-CB 3.3Å; D697-M701 VanDerWaalsContact O-CG 3.26Å; D697-M701 WeakPolarHBondContact O-CG 3.31Å; D697-M701 PolarHBondContact O-N 2.72Å; M701-G703 VanDerWaalsContact C-N 3.26Å; M701-G703 PolarHBondContact O-N 3.05Å
702N49.1Very low53.7Low108 Ų10892.9 Ų92.958%0.57853%0.528SS*.THydrogen-bonded Turntrans-829-178.6-74.1-13.4000114.7T698 T704T698-N702 VanDerWaalsContact O-CB 3.26Å; T698-N702 WeakPolarHBondContact O-CB 3.39Å; T698-N702 PolarHBondContact O-N 2.98Å; T698-N702 PolarHBondContact O-ND2 3.05Å; N702-T704 PolarHBondContact O-N 2.91Å
703G45Very low50.8Low69 Ų6997.5 Ų97.571%0.71156%0.561SS**  trans62.30.2163.900000117.7M701 L705M701-G703 VanDerWaalsContact C-N 3.26Å; M701-G703 PolarHBondContact O-N 3.05Å; G703-L705 PolarHBondContact O-N 3.43Å
704T35.4Very low47.9Very low101 Ų10198.5 Ų98.562%0.6259%0.586SS**  trans-98.972.2-17847.90000111.6N702 S706N702-T704 PolarHBondContact O-N 2.91Å; T704-S706 VanDerWaalsContact C-N 3.3Å
705L33.5Very low45Very low135 Ų135103.3 Ų103.371%0.70760%0.601SS**  trans-100.846.8151.3-84.6157.3000108.6G703G703-L705 PolarHBondContact O-N 3.43Å
706S27.5Very low42.2Very low93 Ų93109.9 Ų109.965%0.6563%0.63SS**  trans-87.3118.5167.4610000108.4T704T704-S706 VanDerWaalsContact C-N 3.3Å
707S26.7Very low39.3Very low64 Ų64116.3 Ų116.345%0.44866%0.664SS.*  trans-23.6131.3177.2520000115.6N829S707-N829 PolarHBondContact OG-ND2 3.06Å; S707-N829 VanDerWaalsContact OG-ND2 3.14Å
708P29.3Very low36.8Very low112 Ų112121 Ų12173%0.72769%0.69SS**PPolyproline II helixtrans-60.6150.5175.227.4-33.4000110.4S710P708-S710 PolarHBondContact O-N 2.99Å
709P26.1Very low34.3Very low129 Ų129126 Ų12684%0.83871%0.708SS**PPolyproline II helixtrans-63.9117.6-17726.2-31.1000109
710S26.2Very low32Very low108 Ų108130.5 Ų130.576%0.75574%0.738SS**PPolyproline II helixtrans-53.9139.4178.1-61.10000110.8P708 R712P708-S710 PolarHBondContact O-N 2.99Å; S710-R712 PolarHBondContact O-N 3.43Å
711P28.3Very low30Very low127 Ų127130.6 Ų130.683%0.82575%0.752SS**PPolyproline II helixtrans-62.8122.5-175.2-15.728.2000109.9S713P711-S713 PolarHBondContact O-N 3.34Å
712R23.7Very low28.4Very low248 Ų248132.3 Ų132.394%0.93676%0.758SS**  trans-57.3115.7167.4-82.1-179.6170.8-179.4-2.8107.9S710 A714S710-R712 PolarHBondContact O-N 3.43Å; R712-A714 PolarHBondContact O-N 3.21Å
713S27.6Very low27.1Very low102 Ų102133.7 Ų133.771%0.71377%0.77SS**  trans-54.3125.7172.741.70000109.9P711 R715P711-S713 PolarHBondContact O-N 3.34Å; S713-R715 PolarHBondContact O-N 3.49Å
714A24.9Very low26.3Very low104 Ų104136.9 Ų136.986%0.8678%0.776SS**  trans-58103.9170.500000108.8R712R712-A714 PolarHBondContact O-N 3.21Å
715R25Very low26.1Very low237 Ų237137.6 Ų137.689%0.89478%0.782SS**  trans-88.5127.7162.7-85.2-173.1173.9-175.4-1.7108.5S713S713-R715 PolarHBondContact O-N 3.49Å
716Q24.6Very low26.1Very low178 Ų178136.6 Ų136.683%0.83278%0.784SS**  trans-51.4141.7175.6-72.1160.4-3500112
717N22.3Very low26Very low137 Ų137141.9 Ų141.973%0.73380%0.795SS**  trans26.5117.6134.6-56.7-6.6000116.7
718D23.7Very low25.8Very low152 Ų152143.8 Ų143.881%0.81381%0.808SS**  178155.1100.5-88.1-29.7000110.8
719E24.8Very low26Very low174 Ų174143.7 Ų143.781%0.81381%0.807SS**  trans76.489.7167.6-55.1-173.5154.900117.1
720T22.9Very low25.9Very low142 Ų142142.6 Ų142.687%0.87180%0.803SS**  40.5105.987.866.80000115.6
721G25.5Very low25.9Very low70 Ų70147.7 Ų147.772%0.72281%0.807SS**  trans160.8100.1158.500000116.3
722Q24.2Very low25.5Very low189 Ų189146.5 Ų146.588%0.88380%0.801SS**  trans54.8107.6146-68.5176.4-15.400118.2
723V21.3Very low25.5Very low137 Ų137142.6 Ų142.683%0.8380%0.799SS**  41.1105.871-168.90000114.1
724V28.7Very low25.2Very low136 Ų136143.7 Ų143.782%0.82480%0.801SS**  trans167.4154.2137.7153.30000110.4
725P31.4Very low25.4Very low115 Ų115145.7 Ų145.775%0.74780%0.803SS**  trans-117-146.8-14548.5-35.2000113.4
726P34.4Very low25.3Very low114 Ų114139.9 Ų139.974%0.7480%0.798SS**  trans-105.5166.4-132.534.6-14.7000114.3
727K24Very low25.4Very low204 Ų204138.7 Ų138.789%0.88780%0.798SS**  trans-159.9124.4155.1-107162.7-168.8-176.60112.3
728S22Very low25.6Very low104 Ų104137.6 Ų137.673%0.72780%0.798SS**  trans-47.1-176.1154.753.10000115
729P34.4Very low25.7Very low110 Ų110139.5 Ų139.571%0.71480%0.802SS**  cis-133.9-170.1-26.627.1-4000113.1
730S23Very low25.7Very low107 Ų107137.1 Ų137.175%0.74880%0.8SS**  trans89.9137.8156.483.50000115.2
731Y26.9Very low25.9Very low215 Ų215136.1 Ų136.184%0.84380%0.796SS**  cis-148.1160.532.3-137.9-97.1000111.2
732C19.6Very low25.8Very low102 Ų102139.7 Ų139.769%0.68980%0.803SS**  trans-65.7147.7179-48.60000112.7
733D25.3Very low25.8Very low166 Ų166138 Ų13889%0.88880%0.797SS**  trans-153.9132.1134.6-101.3-27.5000112.1
734T20.9Very low26Very low124 Ų124135.2 Ų135.276%0.76179%0.788SS**  trans-84.2128.6179.840.90000110.7
735T27.7Very low25.9Very low147 Ų147133.9 Ų133.990%0.90278%0.783SS**  trans-160.6134.3134.835.30000110.2
736S23.5Very low25.6Very low114 Ų114134.9 Ų134.980%0.79778%0.781SS**  trans-79.2133.6-176.248.80000113.1
737N26.7Very low25.6Very low153 Ų153136.6 Ų136.682%0.81878%0.784SS**  trans-157.9140.4136-134.42.6000110.3Q739N737-Q739 PolarHBondContact O-N 2.91Å
738P26.6Very low26.1Very low115 Ų115130.4 Ų130.475%0.74776%0.76SS**  trans-86.2111.4-170.633.1-26.6000109.6
739Q25.8Very low26.9Very low191 Ų191127.8 Ų127.889%0.89374%0.741SS**  trans-105.3119.3162.4-82.2178.3-17.300108.7N737N737-Q739 PolarHBondContact O-N 2.91Å
740T25.2Very low27.3Very low124 Ų124128.3 Ų128.376%0.76174%0.744SS**  trans-35.6144.5170.340.70000113.1V742T740-V742 PolarHBondContact O-N 2.85Å; T740-V742 VanDerWaalsContact O-N 3.16Å
741P25.9Very low28.8Very low122 Ų122126 Ų12679%0.79272%0.721SS**  trans-57124.4-174.224.5-32.4000109.5M743P741-M743 PolarHBondContact O-N 3.28Å
742V25.3Very low30Very low144 Ų144116.7 Ų116.787%0.87369%0.687SS**  trans-55.7105.7167.71770000106.2T740 A744T740-V742 PolarHBondContact O-N 2.85Å; T740-V742 VanDerWaalsContact O-N 3.16Å; V742-A744 PolarHBondContact O-N 3.25Å; V742-A744 VanDerWaalsContact O-N 3.09Å
743M22.7Very low32Very low154 Ų154117 Ų11776%0.75968%0.681SS**PPolyproline II helixtrans-56.2116174.5-147.5169.880.300106.3P741 L746P741-M743 PolarHBondContact O-N 3.28Å; M743-L746 HydrophobicContact CE-CD1 4.19Å
744A25.7Very low33.8Very low78 Ų78116 Ų11665%0.64567%0.671SS**PPolyproline II helixtrans-52.4134.9173.100000107.9V742 L746V742-A744 PolarHBondContact O-N 3.25Å; V742-A744 VanDerWaalsContact O-N 3.09Å; A744-L746 PolarHBondContact O-N 2.94Å; A744-L746 VanDerWaalsContact O-N 3.13Å
745P26.9Very low35.9Very low109 Ų109115.2 Ų115.271%0.70866%0.661SS**PPolyproline II helixtrans-55.3126.6-177.922.2-31.4000108N747P745-N747 VanDerWaalsContact C-N 3.26Å; P745-N747 PolarHBondContact O-N 2.89Å
746L25.6Very low38.2Very low135 Ų135109.2 Ų109.271%0.70762%0.624SS**  trans-53.297.2169.9-83.9150.3000106.7M743 A744 L748M743-L746 HydrophobicContact CE-CD1 4.19Å; A744-L746 PolarHBondContact O-N 2.94Å; A744-L746 VanDerWaalsContact O-N 3.13Å; L746-L748 PolarHBondContact O-N 3.33Å
747N34.5Very low40.9Very low150 Ų150104.3 Ų104.380%0.80259%0.588SS**PPolyproline II helixtrans-54.4116.1168.4-81.5-34000105.4P745P745-N747 VanDerWaalsContact C-N 3.26Å; P745-N747 PolarHBondContact O-N 2.89Å
748L34.9Very low43.3Very low75 Ų7599.8 Ų99.839%0.39357%0.573SS.*PPolyproline II helixtrans-46.3143.8159.8-81.991.7000106.8L699 L746 P750L699-L748 HydrophobicContact CD1-CD1 4.33Å; L699-L748 HydrophobicContact CD1-CD2 3.52Å; L699-L748 HydrophobicContact CD1-CG 3.86Å; L699-L748 HydrophobicContact CD2-CD1 3.42Å; L699-L748 VanDerWaalsContact CD2-CD1 3.42Å; L699-L748 HydrophobicContact CD2-CD2 4.21Å; L699-L748 HydrophobicContact CD2-CG 3.78Å; L699-L748 HydrophobicContact CG-CG 4.43Å; L746-L748 PolarHBondContact O-N 3.33Å; L748-P750 VanDerWaalsContact O-CD 3.31Å; L748-P750 WeakPolarHBondContact O-CD 3.45Å
749P37.4Very low45.8Very low49 Ų4996.8 Ų96.832%0.31855%0.546SS..PPolyproline II helixtrans-50.5124.9156.5-5.416.5000105.6L695 E751L695-P749 HydrophobicContact CD2-CG 4.26Å; P749-E751 PolarHBondContact O-N 3.12Å
750P44.4Very low48.6Very low121 Ų12187.7 Ų87.779%0.78650%0.504SS*.THydrogen-bonded Turntrans-62.713.7-17211.7-18000115L748L748-P750 VanDerWaalsContact O-CD 3.31Å; L748-P750 WeakPolarHBondContact O-CD 3.45Å
751E52.9Low51.3Low58 Ų5884.3 Ų84.327%0.27148%0.48SS..THydrogen-bonded Turntrans-141.6-3.5-135.9-68.1157.7-176.600113.1M665 L668 P749M665-E751 HydrophobicContact CE-CB 4.11Å; M665-E751 HydrophobicContact CE-CG 3.91Å; M665-E751 HydrophobicContact SD-CB 4.06Å; M665-E751 HydrophobicContact SD-CG 3.54Å; M665-E751 VanDerWaalsContact SD-CG 3.54Å; M665-E751 VanDerWaalsContact SD-OE2 3.38Å; L668-E751 WeakPolarHBondContact CD1-OE2 3.36Å; L668-E751 WeakPolarHBondContact CD2-OE2 3.44Å; P749-E751 PolarHBondContact O-N 3.12Å
752T53.4Low54Low20 Ų2081.6 Ų81.612%0.12347%0.468CS..SBendtrans-102118.7166.6-54.60000107.5Q754 D756 L757T752-Q754 PolarHBondContact O-N 3.41Å; T752-D756 HydrophobicContact CG2-CB 3.68Å; T752-L757 HydrophobicContact CG2-CD2 3.79Å; T752-L757 HydrophobicContact CG2-CG 3.83Å
753L60Low56.7Low108 Ų10875.9 Ų75.957%0.56543%0.434SS*.  trans-59.4140.6178.8-66.4166.5000107.8I755 D756 L757L753-I755 HydrophobicContact CB-CB 4.2Å; L753-I755 PolarHBondContact O-N 2.89Å; L753-D756 WeakPolarHBondContact CB-OD2 3.3Å; L753-D756 PolarHBondContact N-OD2 3.13Å; L753-D756 VanDerWaalsContact N-OD2 3.07Å; L753-D756 WeakPolarHBondContact O-CA 3.41Å; L753-D756 WeakPolarHBondContact O-CB 3.49Å; L753-D756 PolarHBondContact O-N 2.91Å; L753-L757 PolarHBondContact O-N 2.77Å
754Q63.2Low59.6Low144 Ų14469.8 Ų69.867%0.67341%0.408SS*.Hα-helixtrans-50.9-29.9170.7-80.7175.6-19.400111.7T752 D756 L757 A758T752-Q754 PolarHBondContact O-N 3.41Å; Q754-D756 VanDerWaalsContact C-N 3.32Å; Q754-D756 PolarHBondContact O-N 3.16Å; Q754-L757 PolarHBondContact O-N 3.39Å; Q754-A758 WeakPolarHBondContact O-CB 3.49Å; Q754-A758 PolarHBondContact O-N 3.16Å
755I66.5Low62.2Low109 Ų10970.5 Ų70.556%0.55941%0.408SS*.Hα-helixtrans-61.7-35.7174.3-57.1170.5000112.1L753 R759L753-I755 HydrophobicContact CB-CB 4.2Å; L753-I755 PolarHBondContact O-N 2.89Å; I755-R759 WeakPolarHBondContact O-CG 3.49Å; I755-R759 PolarHBondContact O-N 2.96Å; I755-R759 VanDerWaalsContact O-N 3.17Å; I755-R759 PolarHBondContact O-NE 2.85Å
756D76.3Confident64.8Low20 Ų2067.9 Ų67.911%0.10739%0.393CS..Hα-helixtrans-71.9-45.6178.8-56.5-23.7000110.5T752 L753 Q754 A758 R759 I760 V810T752-D756 HydrophobicContact CG2-CB 3.68Å; L753-D756 WeakPolarHBondContact CB-OD2 3.3Å; L753-D756 PolarHBondContact N-OD2 3.13Å; L753-D756 VanDerWaalsContact N-OD2 3.07Å; L753-D756 WeakPolarHBondContact O-CA 3.41Å; L753-D756 WeakPolarHBondContact O-CB 3.49Å; L753-D756 PolarHBondContact O-N 2.91Å; Q754-D756 VanDerWaalsContact C-N 3.32Å; Q754-D756 PolarHBondContact O-N 3.16Å; D756-A758 VanDerWaalsContact C-N 3.34Å; D756-A758 PolarHBondContact O-N 3.4Å; D756-R759 WeakPolarHBondContact O-CB 3.39Å; D756-R759 PolarHBondContact O-N 3.09Å; D756-R759 IonicContact OD1-CZ 2.95Å; D756-R759 IonicContact OD1-NE 3.78Å; D756-R759 IonicContact OD1-NH2 3.62Å; D756-R759 PolarHBondContact OD1-NH2 3Å; D756-I760 WeakPolarHBondContact O-CD1 3.31Å; D756-I760 WeakPolarHBondContact O-CG1 3.22Å; D756-I760 PolarHBondContact O-N 2.87Å; D756-V810 HydrophobicContact CB-CB 3.95Å; D756-V810 HydrophobicContact CB-CG1 3.97Å; D756-V810 HydrophobicContact CB-CG2 4.18Å
757L79.7Confident67.2Low11 Ų1170.1 Ų70.16%0.05841%0.405CS..Hα-helixtrans-62.7-40.9176.6-63.2177.8000111.8L695 A696 L699 T752 L753 Q754 R759 I760 I761L695-L757 HydrophobicContact CD2-CD2 4.4Å; A696-L757 HydrophobicContact CB-CB 4.11Å; A696-L757 HydrophobicContact CB-CD2 4.07Å; L699-L757 HydrophobicContact CD1-CD1 3.6Å; T752-L757 HydrophobicContact CG2-CD2 3.79Å; T752-L757 HydrophobicContact CG2-CG 3.83Å; L753-L757 PolarHBondContact O-N 2.77Å; Q754-L757 PolarHBondContact O-N 3.39Å; L757-R759 VanDerWaalsContact C-N 3.34Å; L757-R759 PolarHBondContact O-N 2.82Å; L757-I760 PolarHBondContact O-N 3.05Å; L757-I761 WeakPolarHBondContact O-CG1 3.48Å; L757-I761 PolarHBondContact O-N 2.62Å
758A77.5Confident69.3Low59 Ų5968.4 Ų68.449%0.48840%0.396SS..Hα-helixtrans-61.2-41.3175.700000112.1Q754 D756 I761 A762Q754-A758 WeakPolarHBondContact O-CB 3.49Å; Q754-A758 PolarHBondContact O-N 3.16Å; D756-A758 VanDerWaalsContact C-N 3.34Å; D756-A758 PolarHBondContact O-N 3.4Å; A758-I761 PolarHBondContact O-N 3.38Å; A758-A762 WeakPolarHBondContact O-CB 3.26Å; A758-A762 PolarHBondContact O-N 3.2Å
759R78.8Confident71.4Confident51 Ų5167.2 Ų67.219%0.19239%0.393CS..Hα-helixtrans-61.9-44.3174.3-83.7179-82.3-176.2-8111.9I755 D756 L757 I761 A762 T763 T811 K812I755-R759 WeakPolarHBondContact O-CG 3.49Å; I755-R759 PolarHBondContact O-N 2.96Å; I755-R759 VanDerWaalsContact O-N 3.17Å; I755-R759 PolarHBondContact O-NE 2.85Å; D756-R759 WeakPolarHBondContact O-CB 3.39Å; D756-R759 PolarHBondContact O-N 3.09Å; D756-R759 IonicContact OD1-CZ 2.95Å; D756-R759 IonicContact OD1-NE 3.78Å; D756-R759 IonicContact OD1-NH2 3.62Å; D756-R759 PolarHBondContact OD1-NH2 3Å; L757-R759 VanDerWaalsContact C-N 3.34Å; L757-R759 PolarHBondContact O-N 2.82Å; R759-I761 VanDerWaalsContact C-N 3.34Å; R759-I761 PolarHBondContact O-N 3.12Å; R759-A762 WeakPolarHBondContact O-CB 3.45Å; R759-A762 PolarHBondContact O-N 2.8Å; R759-A762 VanDerWaalsContact O-N 3.16Å; R759-T763 PolarHBondContact O-N 3.16Å; R759-T763 PolarHBondContact O-OG1 2.86Å; R759-T763 VanDerWaalsContact O-OG1 3.11Å; R759-T811 PolarHBondContact NH1-O 2.81Å; R759-K812 VanDerWaalsContact NH1-N 3.11Å
760I83.9Confident73.6Confident0 Ų068.1 Ų68.10%039%0.393CS..Hα-helixtrans-61-44178.3-69.6156000111.2F689 L692 Y693 D756 L757 A762 T763 A764 I774 V810F689-I760 HydrophobicContact CD2-CG2 4.09Å; F689-I760 HydrophobicContact CE2-CB 4.41Å; F689-I760 HydrophobicContact CE2-CG2 3.83Å; F689-I760 HydrophobicContact CZ-CG2 4.28Å; L692-I760 HydrophobicContact CB-CD1 3.39Å; L692-I760 HydrophobicContact CD1-CD1 3.57Å; L692-I760 HydrophobicContact CG-CD1 4.1Å; Y693-I760 HydrophobicContact CD2-CG2 4.19Å; Y693-I760 HydrophobicContact CG-CG2 4.48Å; D756-I760 WeakPolarHBondContact O-CD1 3.31Å; D756-I760 WeakPolarHBondContact O-CG1 3.22Å; D756-I760 PolarHBondContact O-N 2.87Å; L757-I760 PolarHBondContact O-N 3.05Å; I760-A762 VanDerWaalsContact C-N 3.35Å; I760-A762 PolarHBondContact O-N 2.91Å; I760-T763 PolarHBondContact O-N 2.71Å; I760-A764 VanDerWaalsContact O-CB 3.22Å; I760-A764 WeakPolarHBondContact O-CB 3.5Å; I760-A764 PolarHBondContact O-N 3.3Å; I760-I774 HydrophobicContact CG1-CD1 4.02Å; I760-V810 HydrophobicContact CD1-CG2 4.33Å
761I82.8Confident75.5Confident53 Ų5363 Ų6327%0.27236%0.359SS..Hα-helixtrans-61.1-44.3174.5-66.1167.4000110.8A696 T700 L757 A758 R759 A764 S765A696-I761 HydrophobicContact CB-CD1 3.88Å; A696-I761 HydrophobicContact CB-CG1 3.86Å; T700-I761 HydrophobicContact CG2-CD1 4.11Å; L757-I761 WeakPolarHBondContact O-CG1 3.48Å; L757-I761 PolarHBondContact O-N 2.62Å; A758-I761 PolarHBondContact O-N 3.38Å; R759-I761 VanDerWaalsContact C-N 3.34Å; R759-I761 PolarHBondContact O-N 3.12Å; I761-A764 PolarHBondContact O-N 2.95Å; I761-S765 WeakPolarHBondContact O-CB 3.45Å; I761-S765 PolarHBondContact O-N 3.46Å; I761-S765 PolarHBondContact O-OG 3.28Å
762A81.6Confident77.1Confident65 Ų6562 Ų6254%0.53736%0.355SS..Hα-helixtrans-62-46.8179.600000111.9A758 R759 I760 S765A758-A762 WeakPolarHBondContact O-CB 3.26Å; A758-A762 PolarHBondContact O-N 3.2Å; R759-A762 WeakPolarHBondContact O-CB 3.45Å; R759-A762 PolarHBondContact O-N 2.8Å; R759-A762 VanDerWaalsContact O-N 3.16Å; I760-A762 VanDerWaalsContact C-N 3.35Å; I760-A762 PolarHBondContact O-N 2.91Å; A762-S765 PolarHBondContact O-N 3.32Å
763T82.9Confident78.7Confident25 Ų2565.8 Ų65.815%0.15337%0.374CS..Hα-helixtrans-66-39.8176.5-54.20000111.7F689 R759 I760 S765 S766 P769 I774F689-T763 HydrophobicContact CE2-CG2 4.15Å; F689-T763 HydrophobicContact CZ-CG2 4.42Å; R759-T763 PolarHBondContact O-N 3.16Å; R759-T763 PolarHBondContact O-OG1 2.86Å; R759-T763 VanDerWaalsContact O-OG1 3.11Å; I760-T763 PolarHBondContact O-N 2.71Å; T763-S765 PolarHBondContact O-N 3.25Å; T763-S766 WeakPolarHBondContact O-CB 3.44Å; T763-S766 PolarHBondContact O-N 3.11Å; T763-S766 VanDerWaalsContact O-N 3.13Å; T763-S766 PolarHBondContact O-OG 2.82Å; T763-P769 HydrophobicContact CG2-CB 4.48Å; T763-I774 HydrophobicContact CG2-CD1 4.2Å; T763-I774 HydrophobicContact CG2-CG1 4.43Å
764A83.2Confident80Confident26 Ų2660.7 Ų60.722%0.21535%0.348CS..Hα-helixtrans-62.1-28.9176.300000112.8F689 Y693 I760 I761 S766F689-A764 HydrophobicContact CE1-CB 4.18Å; F689-A764 HydrophobicContact CZ-CB 3.71Å; Y693-A764 HydrophobicContact CD2-CB 3.61Å; Y693-A764 HydrophobicContact CE2-CB 3.47Å; Y693-A764 VanDerWaalsContact CE2-CB 3.47Å; Y693-A764 HydrophobicContact CG-CB 4.41Å; I760-A764 VanDerWaalsContact O-CB 3.22Å; I760-A764 WeakPolarHBondContact O-CB 3.5Å; I760-A764 PolarHBondContact O-N 3.3Å; I761-A764 PolarHBondContact O-N 2.95Å; A764-S766 VanDerWaalsContact C-N 3.27Å; A764-S766 PolarHBondContact O-N 3.11Å
765S80.9Confident81.4Confident93 Ų9353.9 Ų53.965%0.6532%0.316SS*.THydrogen-bonded Turntrans-81.2-2.8179-54.90000113.7I761 A762 T763I761-S765 WeakPolarHBondContact O-CB 3.45Å; I761-S765 PolarHBondContact O-N 3.46Å; I761-S765 PolarHBondContact O-OG 3.28Å; A762-S765 PolarHBondContact O-N 3.32Å; T763-S765 PolarHBondContact O-N 3.25Å
766S80.8Confident82.6Confident54 Ų5451.5 Ų51.538%0.37830%0.302SS..SBendtrans-79.7157.4178.373.30000112.5T763 A764 N768T763-S766 WeakPolarHBondContact O-CB 3.44Å; T763-S766 PolarHBondContact O-N 3.11Å; T763-S766 VanDerWaalsContact O-N 3.13Å; T763-S766 PolarHBondContact O-OG 2.82Å; A764-S766 VanDerWaalsContact C-N 3.27Å; A764-S766 PolarHBondContact O-N 3.11Å; S766-N768 PolarHBondContact O-N 2.83Å; S766-N768 VanDerWaalsContact O-N 3.14Å
767N76.1Confident83.6Confident181 Ų18150.6 Ų50.697%0.96830%0.297SS*.SBendtrans-62.1-20.8-178.3-73.5-12.3000114.3
768N78.4Confident84.3Confident114 Ų11452.2 Ų52.261%0.6130%0.303SS*.SBendtrans-151.788.1174.6-171.117.4000109.8S766 Q770S766-N768 PolarHBondContact O-N 2.83Å; S766-N768 VanDerWaalsContact O-N 3.14Å; N768-Q770 PolarHBondContact O-N 2.79Å; N768-Q770 PolarHBondContact OD1-NE2 2.92Å
769P79.9Confident85Confident50 Ų5049.5 Ų49.533%0.32528%0.28SS..  trans-62.4126.8-17824.6-32.4000110.1F689 T763 P771F689-P769 HydrophobicContact CZ-CB 4.4Å; T763-P769 HydrophobicContact CG2-CB 4.48Å; P769-P771 WeakPolarHBondContact O-CD 3.42Å
770Q82.8Confident85.5Confident68 Ų6849.1 Ų49.132%0.31829%0.292SS..  trans-113.494.9172.5-65.8-59.5-90.100108N768 E772 N773N768-Q770 PolarHBondContact O-N 2.79Å; N768-Q770 PolarHBondContact OD1-NE2 2.92Å; Q770-E772 HydrophobicContact CB-CG 4.47Å; Q770-E772 PolarHBondContact O-N 3.33Å; Q770-E772 VanDerWaalsContact O-N 3.16Å; Q770-E772 PolarHBondContact OE1-OE1 2.91Å; Q770-N773 PolarHBondContact O-N 3.49Å; Q770-N773 VanDerWaalsContact O-N 3.12Å
771P84.8Confident85.7Confident13 Ų1354.7 Ų54.78%0.08432%0.322CS..G310 helixtrans-51.5-35-179-31.638.5000114.5M685 E686 F689 P769 N773 I774 I775M685-P771 HydrophobicContact CB-CB 4.31Å; E686-P771 HydrophobicContact CB-CG 4.28Å; E686-P771 HydrophobicContact CG-CG 4.4Å; F689-P771 HydrophobicContact CB-CB 3.88Å; F689-P771 HydrophobicContact CB-CG 4.03Å; F689-P771 HydrophobicContact CD1-CG 4.22Å; F689-P771 HydrophobicContact CD2-CB 4.37Å; F689-P771 HydrophobicContact CD2-CG 4.49Å; F689-P771 HydrophobicContact CG-CB 4.13Å; F689-P771 HydrophobicContact CG-CG 4Å; P769-P771 WeakPolarHBondContact O-CD 3.42Å; P771-N773 PolarHBondContact O-N 3.02Å; P771-I774 WeakPolarHBondContact O-CG1 3.37Å; P771-I774 PolarHBondContact O-N 2.82Å; P771-I775 HydrophobicContact CB-CD1 4.5Å; P771-I775 WeakPolarHBondContact O-CB 3.24Å; P771-I775 PolarHBondContact O-N 3.48Å
772E84.8Confident86.1Confident38 Ų3855.6 Ų55.618%0.17833%0.325CS..G310 helixtrans-64.1-17.8-178.864-87.4-155.500114.4R682 M685 Q770 I774 P786R682-E772 IonicContact CZ-OE1 2.71Å; R682-E772 IonicContact NH1-OE1 2.61Å; R682-E772 PolarHBondContact NH1-OE1 3.17Å; R682-E772 IonicContact NH1-OE2 3.79Å; R682-E772 PolarHBondContact NH1-OE2 3.06Å; M685-E772 HydrophobicContact SD-CB 3.74Å; Q770-E772 HydrophobicContact CB-CG 4.47Å; Q770-E772 PolarHBondContact O-N 3.33Å; Q770-E772 VanDerWaalsContact O-N 3.16Å; Q770-E772 PolarHBondContact OE1-OE1 2.91Å; E772-I774 VanDerWaalsContact C-N 3.27Å; E772-I774 PolarHBondContact O-N 3.41Å; E772-P786 HydrophobicContact CB-CB 4.42Å; E772-P786 HydrophobicContact CB-CG 4.1Å
773N87.1Confident86.7Confident99 Ų9955.1 Ų55.153%0.52932%0.317SS..G310 helixtrans-75.9-19.1177.3-70.2-8.7000112.6Q770 P771Q770-N773 PolarHBondContact O-N 3.49Å; Q770-N773 VanDerWaalsContact O-N 3.12Å; P771-N773 PolarHBondContact O-N 3.02Å
774I88.4Confident87.3Confident2 Ų254.1 Ų54.11%0.0131%0.311CS..THydrogen-bonded Turntrans-128.9-12.9-174.958.7154.5000113.7F689 I760 T763 P771 E772 V810 T811F689-I774 HydrophobicContact CD2-CD1 3.95Å; F689-I774 HydrophobicContact CE2-CD1 3.82Å; I760-I774 HydrophobicContact CG1-CD1 4.02Å; T763-I774 HydrophobicContact CG2-CD1 4.2Å; T763-I774 HydrophobicContact CG2-CG1 4.43Å; P771-I774 WeakPolarHBondContact O-CG1 3.37Å; P771-I774 PolarHBondContact O-N 2.82Å; E772-I774 VanDerWaalsContact C-N 3.27Å; E772-I774 PolarHBondContact O-N 3.41Å; I774-V810 CarbonylContact O-C 3.57Å; I774-V810 VanDerWaalsContact O-CA 3.24Å; I774-V810 WeakPolarHBondContact O-CA 3.48Å; I774-T811 PolarHBondContact O-N 2.68Å; I774-T811 PolarHBondContact O-OG1 3.07Å
775I91.6Very high87.8Confident0 Ų057 Ų570%032%0.323CS..EExtended strand (participates in β ladder)trans-117.5123.3179.4-67.6161.4000109.2M685 V688 F689 P771 I777 L809 V810M685-I775 HydrophobicContact CB-CG2 4.23Å; M685-I775 WeakPolarHBondContact CE-O 3.07Å; M685-I775 HydrophobicContact CG-CG2 4.13Å; V688-I775 HydrophobicContact CB-CD1 4.31Å; V688-I775 HydrophobicContact CB-CG2 4.32Å; V688-I775 HydrophobicContact CG1-CD1 4.05Å; V688-I775 HydrophobicContact CG1-CG2 4.14Å; F689-I775 HydrophobicContact CB-CD1 3.51Å; F689-I775 HydrophobicContact CD2-CD1 3.94Å; F689-I775 HydrophobicContact CG-CD1 4.24Å; P771-I775 HydrophobicContact CB-CD1 4.5Å; P771-I775 WeakPolarHBondContact O-CB 3.24Å; P771-I775 PolarHBondContact O-N 3.48Å; I775-I777 HydrophobicContact CG2-CD1 4.09Å; I775-L809 WeakPolarHBondContact CA-O 3.4Å; I775-V810 HydrophobicContact CG1-CG2 4.48Å
776E93.3Very high88.4Confident60 Ų6054.2 Ų54.228%0.2830%0.302SS..EExtended strand (participates in β ladder)trans-102.6144.4168.8-69.4-180174.800110.5W778 Y808 L809 T811E776-W778 PolarHBondContact OE2-NE1 3.48Å; E776-Y808 VanDerWaalsContact O-CA 3.3Å; E776-Y808 WeakPolarHBondContact O-CA 3.48Å; E776-L809 PolarHBondContact N-O 3.01Å; E776-L809 PolarHBondContact O-N 2.99Å; E776-T811 HydrophobicContact CB-CG2 4.33Å; E776-T811 HydrophobicContact CG-CG2 3.56Å; E776-T811 WeakPolarHBondContact OE1-CG2 3.46Å
777I95.3Very high88.9Confident0 Ų055.6 Ų55.60%031%0.306CS..EExtended strand (participates in β ladder)trans-117.8128.2173.1-57.3-64.1000108.3L647 I681 V684 M685 V688 I775 L784 L806 S807L647-I777 HydrophobicContact CD1-CD1 4.33Å; I681-I777 HydrophobicContact CG2-CB 3.79Å; I681-I777 HydrophobicContact CG2-CG1 3.95Å; I681-I777 HydrophobicContact CG2-CG2 4.2Å; V684-I777 HydrophobicContact CG1-CD1 4.2Å; V684-I777 HydrophobicContact CG1-CG1 4.5Å; M685-I777 HydrophobicContact CE-CB 4.32Å; M685-I777 HydrophobicContact CE-CG1 4.03Å; M685-I777 HydrophobicContact CG-CD1 4.29Å; M685-I777 HydrophobicContact CG-CG1 3.52Å; V688-I777 HydrophobicContact CG2-CD1 4.1Å; I775-I777 HydrophobicContact CG2-CD1 4.09Å; I777-L784 HydrophobicContact CG2-CD1 4.15Å; I777-L784 WeakPolarHBondContact O-CB 3.48Å; I777-L784 PolarHBondContact O-N 3.36Å; I777-L806 HydrophobicContact CG2-CB 4.03Å; I777-L806 HydrophobicContact CG2-CD1 4.16Å; I777-L806 HydrophobicContact CG2-CD2 4.24Å; I777-L806 HydrophobicContact CG2-CG 4.37Å; I777-S807 CarbonylContact C-O 3.48Å; I777-S807 WeakPolarHBondContact CA-O 3.35Å
778W94.5Very high89.7Confident46 Ų4647.8 Ų47.817%0.17426%0.263CS..EExtended strand (participates in β ladder)trans-117.9143.5-175.9-70.274.2000110.8V662 E776 D781 Q782 C783 L806 S807V662-W778 HydrophobicContact CB-CD2 3.91Å; V662-W778 HydrophobicContact CB-CE3 4.01Å; V662-W778 HydrophobicContact CB-CG 4.14Å; V662-W778 HydrophobicContact CG1-CB 4.25Å; V662-W778 HydrophobicContact CG1-CD2 4.39Å; V662-W778 HydrophobicContact CG1-CG 4.09Å; V662-W778 HydrophobicContact CG2-CD2 3.63Å; V662-W778 HydrophobicContact CG2-CE3 3.89Å; V662-W778 HydrophobicContact CG2-CG 4.14Å; V662-W778 HydrophobicContact CG2-CH2 4.11Å; V662-W778 HydrophobicContact CG2-CZ2 3.86Å; V662-W778 HydrophobicContact CG2-CZ3 4.12Å; E776-W778 PolarHBondContact OE2-NE1 3.48Å; W778-D781 VanDerWaalsContact CZ3-O 3.31Å; W778-D781 WeakPolarHBondContact CZ3-O 3.35Å; W778-Q782 CarbonylContact C-O 3.6Å; W778-Q782 VanDerWaalsContact CA-O 3.29Å; W778-Q782 WeakPolarHBondContact CA-O 3.44Å; W778-C783 HydrophobicContact CD2-CB 3.9Å; W778-C783 HydrophobicContact CE3-CB 4.11Å; W778-C783 HydrophobicContact CH2-CB 3.89Å; W778-C783 HydrophobicContact CZ2-CB 3.65Å; W778-C783 HydrophobicContact CZ3-CB 4.11Å; W778-L806 CarbonylContact O-C 3.6Å; W778-L806 WeakPolarHBondContact O-CA 3.48Å; W778-S807 PolarHBondContact N-O 2.99Å; W778-S807 PolarHBondContact O-N 3.44Å
779C93.7Very high90.4Very high2 Ų242.5 Ų42.51%0.01424%0.235CC..EExtended strand (participates in β ladder)trans-124.2102.7169.3176.40000108.5D781 Q782 L784 L806C779-D781 PolarHBondContact O-N 3.27Å; C779-Q782 PolarHBondContact N-O 3.46Å; C779-Q782 PolarHBondContact O-N 3.48Å; C779-L784 HydrophobicContact CB-CD1 4.03Å; C779-L784 HydrophobicContact CB-CD2 4.01Å; C779-L784 HydrophobicContact CB-CG 4.2Å; C779-L806 HydrophobicContact CB-CD2 4.01Å
780G88.3Confident91.1Very high43 Ų4340.1 Ų40.144%0.44322%0.22SC..THydrogen-bonded Turntrans64.6-124.1-168.300000110.7
781D88.1Confident91.7Very high116 Ų11637.5 Ų37.562%0.6221%0.207SC*.THydrogen-bonded Turntrans-89.83.5179.665.2-44.6000113.9W778 C779W778-D781 VanDerWaalsContact CZ3-O 3.31Å; W778-D781 WeakPolarHBondContact CZ3-O 3.35Å; C779-D781 PolarHBondContact O-N 3.27Å
782Q92.4Very high92.2Very high72 Ų7236.9 Ų36.934%0.33620%0.203SC..EExtended strand (participates in β ladder)trans-110.8122.9-173.3-60.6-62.1-47.500111.8W778 C779 Y797W778-Q782 CarbonylContact C-O 3.6Å; W778-Q782 VanDerWaalsContact CA-O 3.29Å; W778-Q782 WeakPolarHBondContact CA-O 3.44Å; C779-Q782 PolarHBondContact N-O 3.46Å; C779-Q782 PolarHBondContact O-N 3.48Å; Q782-Y797 HydrophobicContact CB-CD1 3.92Å; Q782-Y797 HydrophobicContact CB-CE1 4.02Å; Q782-Y797 HydrophobicContact CB-CG 4.27Å; Q782-Y797 HydrophobicContact CG-CD1 3.61Å; Q782-Y797 HydrophobicContact CG-CE1 3.77Å; Q782-Y797 HydrophobicContact CG-CG 4.37Å
783C93.7Very high92.7Very high56 Ų5635.1 Ų35.138%0.37819%0.194SC..EExtended strand (participates in β ladder)trans-75.8124.1168.7-169.60000109.3W778W778-C783 HydrophobicContact CD2-CB 3.9Å; W778-C783 HydrophobicContact CE3-CB 4.11Å; W778-C783 HydrophobicContact CH2-CB 3.89Å; W778-C783 HydrophobicContact CZ2-CB 3.65Å; W778-C783 HydrophobicContact CZ3-CB 4.11Å
784L95.7Very high93.1Very high4 Ų434.4 Ų34.42%0.02119%0.185CC..PPolyproline II helixtrans-86.9133-173.3-58.7-176000111.5I681 I777 C779 A793 Y797 L806I681-L784 HydrophobicContact CD1-CD1 3.65Å; I681-L784 HydrophobicContact CG1-CB 4.13Å; I681-L784 HydrophobicContact CG1-CD1 4.02Å; I681-L784 HydrophobicContact CG2-CB 4.12Å; I777-L784 HydrophobicContact CG2-CD1 4.15Å; I777-L784 WeakPolarHBondContact O-CB 3.48Å; I777-L784 PolarHBondContact O-N 3.36Å; C779-L784 HydrophobicContact CB-CD1 4.03Å; C779-L784 HydrophobicContact CB-CD2 4.01Å; C779-L784 HydrophobicContact CB-CG 4.2Å; L784-A793 HydrophobicContact CD1-CB 3.87Å; L784-A793 HydrophobicContact CD2-CB 4.28Å; L784-Y797 HydrophobicContact CD2-CD2 3.46Å; L784-Y797 VanDerWaalsContact CD2-CD2 3.46Å; L784-Y797 HydrophobicContact CD2-CE2 3.57Å; L784-Y797 HydrophobicContact CD2-CG 4.42Å; L784-L806 HydrophobicContact CD1-CD2 3.79Å
785D93.4Very high93.3Very high87 Ų8738.5 Ų38.547%0.46520%0.203SC..PPolyproline II helixtrans-58.4132.8171.6-172.4-46.5000110.2N787 M788D785-N787 PolarHBondContact O-N 3.28Å; D785-N787 VanDerWaalsContact O-N 3.1Å; D785-N787 WeakPolarHBondContact OD1-CB 3.05Å; D785-N787 PolarHBondContact OD1-N 3.21Å; D785-M788 HydrophobicContact CB-CB 4.26Å; D785-M788 WeakPolarHBondContact O-CB 3.36Å; D785-M788 PolarHBondContact O-N 2.92Å
786P93.2Very high93.5Very high33 Ų3341.4 Ų41.421%0.21422%0.216CC..THydrogen-bonded Turntrans-52.3-30.9175.3-26.332.7000114.6R682 M685 E772R682-P786 HydrophobicContact CB-CB 4.16Å; R682-P786 VanDerWaalsContact CB-O 3.26Å; R682-P786 WeakPolarHBondContact CB-O 3.26Å; R682-P786 PolarHBondContact N-O 2.88Å; M685-P786 HydrophobicContact CE-CB 4.48Å; M685-P786 HydrophobicContact CE-CG 4.01Å; M685-P786 HydrophobicContact SD-CB 4.07Å; M685-P786 HydrophobicContact SD-CG 4.04Å; E772-P786 HydrophobicContact CB-CB 4.42Å; E772-P786 HydrophobicContact CB-CG 4.1Å
787N90.5Very high93.5Very high84 Ų8441.7 Ų41.745%0.44922%0.215SC..THydrogen-bonded Turntrans-88.3-2.7179.6-53.5-41.7000112.9L680 R682 D785L680-N787 VanDerWaalsContact CD2-O 3.22Å; L680-N787 WeakPolarHBondContact CD2-O 3.22Å; R682-N787 PolarHBondContact NH2-OD1 3.31Å; D785-N787 PolarHBondContact O-N 3.28Å; D785-N787 VanDerWaalsContact O-N 3.1Å; D785-N787 WeakPolarHBondContact OD1-CB 3.05Å; D785-N787 PolarHBondContact OD1-N 3.21Å
788M93.2Very high93.3Very high16 Ų1643.3 Ų43.38%0.07922%0.221CC..  trans-66.2147168.9-171.765.66900109.9L489 L680 I681 D785 S792 A793 Y797L489-M788 HydrophobicContact CB-CE 3.88Å; L489-M788 VanDerWaalsContact O-SD 3.39Å; L680-M788 CarbonylContact C-O 3.55Å; L680-M788 WeakPolarHBondContact CA-O 3.3Å; I681-M788 HydrophobicContact CG1-CB 3.97Å; I681-M788 HydrophobicContact CG1-CG 4.42Å; I681-M788 WeakPolarHBondContact CG1-O 3.39Å; I681-M788 PolarHBondContact N-O 3.09Å; D785-M788 HydrophobicContact CB-CB 4.26Å; D785-M788 WeakPolarHBondContact O-CB 3.36Å; D785-M788 PolarHBondContact O-N 2.92Å; M788-S792 WeakPolarHBondContact SD-CB 3.43Å; M788-A793 HydrophobicContact CG-CB 4.17Å; M788-Y797 HydrophobicContact CE-CE2 4.39Å
789N93.9Very high92.8Very high3 Ų349.4 Ų49.42%0.01625%0.249CC..BIsolated β-bridgetrans-101.7159.1170.166.556.1000112.3L679 L680 R791 S792 A793L679-N789 CarbonylContact O-C 3.54Å; L679-N789 VanDerWaalsContact O-CA 3.28Å; L679-N789 WeakPolarHBondContact O-CA 3.47Å; L680-N789 HydrophobicContact CD2-CB 4.21Å; N789-R791 PolarHBondContact O-N 2.92Å; N789-R791 WeakPolarHBondContact OD1-CB 3.26Å; N789-R791 PolarHBondContact OD1-N 3.29Å; N789-S792 PolarHBondContact O-N 3.01Å; N789-S792 PolarHBondContact OD1-N 3.4Å; N789-S792 PolarHBondContact OD1-OG 3.5Å; N789-A793 PolarHBondContact O-N 3.29Å
790L95.3Very high92.5Very high0 Ų055.6 Ų55.60%028%0.278CS..Hα-helixtrans-56.2-35.6-178.8-69.8178.2000113F645 A675 D677 L679 I681 V684 R794 L804 L806F645-L790 HydrophobicContact CD1-CD1 3.95Å; F645-L790 HydrophobicContact CE1-CD1 3.87Å; A675-L790 HydrophobicContact CB-CD1 4.03Å; D677-L790 PolarHBondContact O-N 2.96Å; L679-L790 HydrophobicContact CB-CD1 3.98Å; L679-L790 HydrophobicContact CB-CG 4.31Å; L679-L790 HydrophobicContact CD2-CD1 4.12Å; L679-L790 PolarHBondContact O-N 2.99Å; I681-L790 HydrophobicContact CD1-CD2 3.87Å; V684-L790 HydrophobicContact CG2-CD2 4.17Å; L790-R794 VanDerWaalsContact O-CB 3.28Å; L790-R794 WeakPolarHBondContact O-CB 3.35Å; L790-R794 PolarHBondContact O-N 3.41Å; L790-L804 HydrophobicContact CD2-CD2 3.92Å; L790-L806 HydrophobicContact CD2-CD1 3.88Å
791R94.8Very high92.3Very high14 Ų1459.1 Ų59.15%0.05330%0.296CS..Hα-helixtrans-64.6-49.6178.5-167.7-161.3-71.5153.60.5111.5Y491 Y518 I643 D677 N789 R794 H795Y491-R791 HydrophobicContact CD1-CG 3.88Å; Y491-R791 HydrophobicContact CE1-CG 4.35Å; Y491-R791 WeakPolarHBondContact O-CD 3.39Å; Y518-R791 PolarHBondContact O-NH1 3.13Å; Y518-R791 PolarHBondContact O-NH2 3.44Å; I643-R791 HydrophobicContact CD1-CB 4.24Å; I643-R791 HydrophobicContact CD1-CG 4.48Å; D677-R791 HydrophobicContact CB-CB 4.14Å; D677-R791 VanDerWaalsContact CG-NH2 3.28Å; D677-R791 WeakPolarHBondContact O-CB 3.26Å; D677-R791 PolarHBondContact O-N 3.31Å; D677-R791 IonicContact OD1-NH2 3.83Å; D677-R791 PolarHBondContact OD1-NH2 2.92Å; D677-R791 IonicContact OD2-CZ 3.01Å; D677-R791 IonicContact OD2-NE 3.08Å; D677-R791 PolarHBondContact OD2-NE 3.26Å; D677-R791 IonicContact OD2-NH2 3.91Å; D677-R791 PolarHBondContact OD2-NH2 3.27Å; N789-R791 PolarHBondContact O-N 2.92Å; N789-R791 WeakPolarHBondContact OD1-CB 3.26Å; N789-R791 PolarHBondContact OD1-N 3.29Å; R791-R794 PolarHBondContact O-N 3.16Å; R791-H795 WeakPolarHBondContact O-CB 3.48Å; R791-H795 PolarHBondContact O-N 3.44Å
792S95.1Very high92.3Very high0 Ų055.6 Ų55.60%029%0.287CS..Hα-helixtrans-62.8-45176.9-63.80000111Y491 M788 N789 R794 H795 F796Y491-S792 PolarHBondContact N-OG 3.42Å; M788-S792 WeakPolarHBondContact SD-CB 3.43Å; N789-S792 PolarHBondContact O-N 3.01Å; N789-S792 PolarHBondContact OD1-N 3.4Å; N789-S792 PolarHBondContact OD1-OG 3.5Å; S792-R794 VanDerWaalsContact C-N 3.29Å; S792-R794 PolarHBondContact O-N 3.11Å; S792-H795 PolarHBondContact O-N 3.47Å; S792-H795 VanDerWaalsContact O-N 3.16Å; S792-F796 WeakPolarHBondContact O-CD2 3.44Å; S792-F796 PolarHBondContact O-N 3.46Å
793A95.7Very high92.2Very high0 Ų055.4 Ų55.40%029%0.288CS..Hα-helixtrans-57.4-44.3175.300000111.6L784 M788 N789 Y797 W798L784-A793 HydrophobicContact CD1-CB 3.87Å; L784-A793 HydrophobicContact CD2-CB 4.28Å; M788-A793 HydrophobicContact CG-CB 4.17Å; N789-A793 PolarHBondContact O-N 3.29Å; A793-Y797 WeakPolarHBondContact O-CB 3.41Å; A793-Y797 PolarHBondContact O-N 3.26Å; A793-W798 PolarHBondContact O-N 3.02Å
794R94.8Very high92.2Very high85 Ų8552.7 Ų52.732%0.32127%0.27SS..Hα-helixtrans-62.1-45.9176-177-179.3178119.26.6112.2I643 L790 R791 S792 W798 G802 L804I643-R794 HydrophobicContact CD1-CB 4.38Å; L790-R794 VanDerWaalsContact O-CB 3.28Å; L790-R794 WeakPolarHBondContact O-CB 3.35Å; L790-R794 PolarHBondContact O-N 3.41Å; R791-R794 PolarHBondContact O-N 3.16Å; S792-R794 VanDerWaalsContact C-N 3.29Å; S792-R794 PolarHBondContact O-N 3.11Å; R794-W798 HydrophobicContact CG-CB 4.41Å; R794-W798 CarbonylContact O-C 3.53Å; R794-W798 PolarHBondContact O-N 3.46Å; R794-G802 PolarHBondContact NH1-O 2.81Å; R794-G802 PolarHBondContact NH2-O 2.98Å; R794-L804 HydrophobicContact CB-CD2 4.49Å
795H93.4Very high92.1Very high87 Ų8753.8 Ų53.840%0.40328%0.275SS..Hα-helixtrans-67.8-46.2-175.1-175.375000112.6Y491 R791 S792Y491-H795 HydrophobicContact CD1-CB 3.74Å; Y491-H795 AromaticContact CD1-CG 3.72Å; Y491-H795 AromaticContact CD1-ND1 3.95Å; Y491-H795 HydrophobicContact CD2-CB 4.36Å; Y491-H795 AromaticContact CD2-CD2 3.34Å; Y491-H795 WeakPolarHBondContact CD2-CD2 3.46Å; Y491-H795 AromaticContact CD2-CE1 3.6Å; Y491-H795 AromaticContact CD2-CG 3.55Å; Y491-H795 AromaticContact CD2-ND1 3.71Å; Y491-H795 AromaticContact CD2-NE2 3.38Å; Y491-H795 WeakPolarHBondContact CD2-NE2 3.44Å; Y491-H795 HydrophobicContact CE1-CB 4.33Å; Y491-H795 AromaticContact CE1-ND1 3.79Å; Y491-H795 AromaticContact CE2-CD2 3.9Å; Y491-H795 AromaticContact CE2-CE1 3.31Å; Y491-H795 WeakPolarHBondContact CE2-CE1 3.32Å; Y491-H795 AromaticContact CE2-CG 3.9Å; Y491-H795 AromaticContact CE2-ND1 3.54Å; Y491-H795 AromaticContact CE2-NE2 3.53Å; Y491-H795 HydrophobicContact CG-CB 3.75Å; Y491-H795 AromaticContact CG-CD2 3.57Å; Y491-H795 AromaticContact CG-CG 3.44Å; Y491-H795 VanDerWaalsContact CG-CG 3.44Å; Y491-H795 AromaticContact CG-ND1 3.9Å; Y491-H795 AromaticContact CZ-CE1 3.73Å; Y491-H795 AromaticContact CZ-ND1 3.57Å; R791-H795 WeakPolarHBondContact O-CB 3.48Å; R791-H795 PolarHBondContact O-N 3.44Å; S792-H795 PolarHBondContact O-N 3.47Å; S792-H795 VanDerWaalsContact O-N 3.16Å
796F94.6Very high92.2Very high61 Ų6149.7 Ų49.727%0.26825%0.253SS..Hα-helixtrans-84-34.8-174-66.5-63.5000113.3S792 K799S792-F796 WeakPolarHBondContact O-CD2 3.44Å; S792-F796 PolarHBondContact O-N 3.46Å; F796-K799 WeakPolarHBondContact O-CE 3.41Å
797Y94.4Very high92.1Very high67 Ų6748.2 Ų48.226%0.26324%0.244SC..THydrogen-bonded Turntrans-114.4-42.5-170.3-51-60.8000113.5Q782 L784 M788 A793 K799Q782-Y797 HydrophobicContact CB-CD1 3.92Å; Q782-Y797 HydrophobicContact CB-CE1 4.02Å; Q782-Y797 HydrophobicContact CB-CG 4.27Å; Q782-Y797 HydrophobicContact CG-CD1 3.61Å; Q782-Y797 HydrophobicContact CG-CE1 3.77Å; Q782-Y797 HydrophobicContact CG-CG 4.37Å; L784-Y797 HydrophobicContact CD2-CD2 3.46Å; L784-Y797 VanDerWaalsContact CD2-CD2 3.46Å; L784-Y797 HydrophobicContact CD2-CE2 3.57Å; L784-Y797 HydrophobicContact CD2-CG 4.42Å; M788-Y797 HydrophobicContact CE-CE2 4.39Å; A793-Y797 WeakPolarHBondContact O-CB 3.41Å; A793-Y797 PolarHBondContact O-N 3.26Å; Y797-K799 VanDerWaalsContact C-N 3.32Å; Y797-K799 PolarHBondContact O-N 3.36Å; Y797-K799 VanDerWaalsContact O-N 3.08Å
798W91.3Very high92.2Very high33 Ų3345.4 Ų45.413%0.12523%0.227CC..  trans-87.954-176.8-171.3-105000113.5A793 R794 Q800 D803 L804 L805A793-W798 PolarHBondContact O-N 3.02Å; R794-W798 HydrophobicContact CG-CB 4.41Å; R794-W798 CarbonylContact O-C 3.53Å; R794-W798 PolarHBondContact O-N 3.46Å; W798-Q800 HydrophobicContact CZ2-CB 4.46Å; W798-Q800 PolarHBondContact O-N 3.24Å; W798-D803 WeakPolarHBondContact CZ2-O 3.46Å; W798-D803 PolarHBondContact NE1-O 2.79Å; W798-L804 HydrophobicContact CB-CD1 3.33Å; W798-L804 HydrophobicContact CD2-CD1 4.02Å; W798-L804 HydrophobicContact CE3-CD1 4.44Å; W798-L804 HydrophobicContact CG-CB 4.27Å; W798-L804 HydrophobicContact CG-CD1 3.51Å; W798-L805 HydrophobicContact CE3-CB 4.19Å; W798-L805 HydrophobicContact CH2-CB 3.45Å; W798-L805 VanDerWaalsContact CH2-CB 3.45Å; W798-L805 HydrophobicContact CZ2-CB 4.23Å; W798-L805 HydrophobicContact CZ3-CB 3.43Å; W798-L805 VanDerWaalsContact CZ3-CB 3.43Å
799K84.5Confident92Very high175 Ų17546.2 Ų46.276%0.76123%0.232SC*.  trans-66.820.4-175.1-59-179.8-176.3173.70115.3F796 Y797F796-K799 WeakPolarHBondContact O-CE 3.41Å; Y797-K799 VanDerWaalsContact C-N 3.32Å; Y797-K799 PolarHBondContact O-N 3.36Å; Y797-K799 VanDerWaalsContact O-N 3.08Å
800Q86.5Confident91.7Very high132 Ų13246.8 Ų46.862%0.61724%0.235SC*.SBendtrans-105.5159.6-177.8-59.2179.424.600111.1W798W798-Q800 HydrophobicContact CZ2-CB 4.46Å; W798-Q800 PolarHBondContact O-N 3.24Å
801S85Confident90.8Very high117 Ų11748.1 Ų48.182%0.81824%0.244SC*.SBendtrans-73.6148.2168.555.20000110.5
802G87.4Confident89.3Confident42 Ų4255.8 Ų55.843%0.43328%0.277SS..SBendtrans104.7-164.2179.400000115.1R794R794-G802 PolarHBondContact NH1-O 2.81Å; R794-G802 PolarHBondContact NH2-O 2.98Å
803D90.5Very high87.1Confident67 Ų6761.5 Ų61.536%0.35830%0.304SS..SBendtrans-78.6136.6-176.3-66.7-6.1000110.9A644 S672 W798 L805A644-D803 HydrophobicContact CB-CB 4.39Å; A644-D803 VanDerWaalsContact CB-OD1 3.28Å; A644-D803 WeakPolarHBondContact CB-OD1 3.18Å; S672-D803 WeakPolarHBondContact CB-OD2 3.34Å; S672-D803 PolarHBondContact OG-OD2 3.43Å; W798-D803 WeakPolarHBondContact CZ2-O 3.46Å; W798-D803 PolarHBondContact NE1-O 2.79Å; D803-L805 PolarHBondContact O-N 3.17Å
804L93.5Very high84.3Confident0 Ų068.8 Ų68.80%034%0.343CS..EExtended strand (participates in β ladder)trans-60.6117.2179.3168.766.3000110.8I643 A644 F645 C646 L790 R794 W798 L806I643-L804 HydrophobicContact CG2-CB 4.43Å; A644-L804 PolarHBondContact O-N 3.5Å; F645-L804 CarbonylContact C-O 3.58Å; F645-L804 WeakPolarHBondContact CA-O 3.21Å; F645-L804 HydrophobicContact CB-CB 3.75Å; F645-L804 HydrophobicContact CB-CD2 4.22Å; F645-L804 HydrophobicContact CB-CG 4.12Å; F645-L804 WeakPolarHBondContact CB-O 3.48Å; C646-L804 PolarHBondContact N-O 3.18Å; L790-L804 HydrophobicContact CD2-CD2 3.92Å; R794-L804 HydrophobicContact CB-CD2 4.49Å; W798-L804 HydrophobicContact CB-CD1 3.33Å; W798-L804 HydrophobicContact CD2-CD1 4.02Å; W798-L804 HydrophobicContact CE3-CD1 4.44Å; W798-L804 HydrophobicContact CG-CB 4.27Å; W798-L804 HydrophobicContact CG-CD1 3.51Å; L804-L806 HydrophobicContact CD1-CD2 3.99Å; L804-L806 HydrophobicContact CD2-CD1 4.32Å; L804-L806 HydrophobicContact CD2-CD2 4.07Å; L804-L806 HydrophobicContact CD2-CG 4.27Å; L804-L806 HydrophobicContact CG-CD2 3.86Å; L804-L806 HydrophobicContact CG-CG 4.03Å
805L93.4Very high81.4Confident27 Ų2769.6 Ų69.614%0.14136%0.362CS..EExtended strand (participates in β ladder)trans-89.5117.8177.1-175.162.6000111C646 V648 P664 W798 D803C646-L805 HydrophobicContact CB-CD1 3.75Å; V648-L805 HydrophobicContact CG1-CD1 4.03Å; V648-L805 HydrophobicContact CG2-CD1 3.76Å; V648-L805 HydrophobicContact CG2-CG 4.41Å; P664-L805 HydrophobicContact CB-CD2 3.91Å; P664-L805 HydrophobicContact CG-CD2 3.83Å; W798-L805 HydrophobicContact CE3-CB 4.19Å; W798-L805 HydrophobicContact CH2-CB 3.45Å; W798-L805 VanDerWaalsContact CH2-CB 3.45Å; W798-L805 HydrophobicContact CZ2-CB 4.23Å; W798-L805 HydrophobicContact CZ3-CB 3.43Å; W798-L805 VanDerWaalsContact CZ3-CB 3.43Å; D803-L805 PolarHBondContact O-N 3.17Å
806L95Very high78.3Confident0 Ų072.3 Ų72.30%039%0.385CS..EExtended strand (participates in β ladder)trans-112.9127.2175.8-59.3-178.1000110.1F645 C646 L647 V648 I681 V684 I777 W778 C779 L784 L790 L804F645-L806 HydrophobicContact CD2-CD1 3.93Å; F645-L806 HydrophobicContact CE2-CD1 4.47Å; C646-L806 PolarHBondContact O-N 2.67Å; L647-L806 WeakPolarHBondContact CA-O 3.37Å; L647-L806 HydrophobicContact CD1-CB 4.02Å; V648-L806 PolarHBondContact N-O 2.98Å; I681-L806 HydrophobicContact CD1-CD1 4.44Å; V684-L806 HydrophobicContact CG1-CD1 4.31Å; I777-L806 HydrophobicContact CG2-CB 4.03Å; I777-L806 HydrophobicContact CG2-CD1 4.16Å; I777-L806 HydrophobicContact CG2-CD2 4.24Å; I777-L806 HydrophobicContact CG2-CG 4.37Å; W778-L806 CarbonylContact O-C 3.6Å; W778-L806 WeakPolarHBondContact O-CA 3.48Å; C779-L806 HydrophobicContact CB-CD2 4.01Å; L784-L806 HydrophobicContact CD1-CD2 3.79Å; L790-L806 HydrophobicContact CD2-CD1 3.88Å; L804-L806 HydrophobicContact CD1-CD2 3.99Å; L804-L806 HydrophobicContact CD2-CD1 4.32Å; L804-L806 HydrophobicContact CD2-CD2 4.07Å; L804-L806 HydrophobicContact CD2-CG 4.27Å; L804-L806 HydrophobicContact CG-CD2 3.86Å; L804-L806 HydrophobicContact CG-CG 4.03Å
807S92.1Very high75.1Confident3 Ų372.3 Ų72.32%0.02140%0.401CS..EExtended strand (participates in β ladder)trans-101.6129.5174.6-61.50000109.6V648 I777 W778V648-S807 CarbonylContact O-C 3.57Å; V648-S807 WeakPolarHBondContact O-CA 3.48Å; I777-S807 CarbonylContact C-O 3.48Å; I777-S807 WeakPolarHBondContact CA-O 3.35Å; W778-S807 PolarHBondContact N-O 2.99Å; W778-S807 PolarHBondContact O-N 3.44Å
808Y92.3Very high72Confident25 Ų2576.9 Ų76.910%0.09843%0.43CS..EExtended strand (participates in β ladder)trans-105.2144.4175.369.7-93.3000111.8L647 V648 P649 G650 V688 L692 E776L647-Y808 HydrophobicContact CD1-CD1 3.93Å; L647-Y808 HydrophobicContact CG-CD1 3.84Å; L647-Y808 HydrophobicContact CG-CE1 4.33Å; V648-Y808 VanDerWaalsContact C-CE1 3.46Å; V648-Y808 WeakPolarHBondContact O-CD1 3.49Å; V648-Y808 PolarHBondContact O-N 2.61Å; P649-Y808 HydrophobicContact CB-CE1 4.45Å; P649-Y808 HydrophobicContact CG-CE1 4.12Å; G650-Y808 PolarHBondContact N-O 3.32Å; V688-Y808 HydrophobicContact CG1-CD1 4.38Å; V688-Y808 HydrophobicContact CG1-CD2 3.59Å; V688-Y808 HydrophobicContact CG1-CE2 4.03Å; V688-Y808 HydrophobicContact CG1-CG 3.78Å; V688-Y808 HydrophobicContact CG2-CD1 4.23Å; V688-Y808 HydrophobicContact CG2-CG 4.12Å; L692-Y808 HydrophobicContact CD1-CD2 4.44Å; L692-Y808 HydrophobicContact CD1-CE2 3.99Å; L692-Y808 HydrophobicContact CD2-CE2 4.36Å; E776-Y808 VanDerWaalsContact O-CA 3.3Å; E776-Y808 WeakPolarHBondContact O-CA 3.48Å
809L89.6Confident68.9Low33 Ų3382.6 Ų82.617%0.17346%0.463CS..EExtended strand (participates in β ladder)trans-132.7141.3177.4-178.870.2000110.1I652 I775 E776 T811I652-L809 HydrophobicContact CD1-CD1 4.5Å; I652-L809 HydrophobicContact CD1-CD2 3.72Å; I652-L809 HydrophobicContact CG1-CD1 4.48Å; I652-L809 HydrophobicContact CG1-CD2 3.96Å; I775-L809 WeakPolarHBondContact CA-O 3.4Å; E776-L809 PolarHBondContact N-O 3.01Å; E776-L809 PolarHBondContact O-N 2.99Å; L809-T811 HydrophobicContact CD2-CG2 4.21Å; L809-T811 HydrophobicContact CG-CG2 4.48Å
810V87.5Confident66.1Low14 Ų1482.1 Ų82.19%0.08547%0.469CS..EExtended strand (participates in β ladder)trans-97.6111.3172.5-177.10000109.8L692 D756 I760 I774 I775L692-V810 HydrophobicContact CD1-CG2 3.99Å; D756-V810 HydrophobicContact CB-CB 3.95Å; D756-V810 HydrophobicContact CB-CG1 3.97Å; D756-V810 HydrophobicContact CB-CG2 4.18Å; I760-V810 HydrophobicContact CD1-CG2 4.33Å; I774-V810 CarbonylContact O-C 3.57Å; I774-V810 VanDerWaalsContact O-CA 3.24Å; I774-V810 WeakPolarHBondContact O-CA 3.48Å; I775-V810 HydrophobicContact CG1-CG2 4.48Å
811T75Confident63.1Low29 Ų2980.1 Ų80.118%0.17848%0.475CS..PPolyproline II helixtrans-89.6155-171.454.10000114.4R759 I774 E776 L809R759-T811 PolarHBondContact NH1-O 2.81Å; I774-T811 PolarHBondContact O-N 2.68Å; I774-T811 PolarHBondContact O-OG1 3.07Å; E776-T811 HydrophobicContact CB-CG2 4.33Å; E776-T811 HydrophobicContact CG-CG2 3.56Å; E776-T811 WeakPolarHBondContact OE1-CG2 3.46Å; L809-T811 HydrophobicContact CD2-CG2 4.21Å; L809-T811 HydrophobicContact CG-CG2 4.48Å
812K63.4Low60.2Low175 Ų17579.5 Ų79.576%0.76147%0.466SS*.PPolyproline II helixtrans-90.7117-175.4-173.3-176.9178.8-174.70109.5R759 N814R759-K812 VanDerWaalsContact NH1-N 3.11Å; K812-N814 PolarHBondContact O-N 3.14Å
813E50.1Low57.2Low119 Ų11984.7 Ų84.756%0.55648%0.483SS*.PPolyproline II helixtrans-64.6131.8172.7-76.3-168.4166.100111S815E813-S815 PolarHBondContact O-N 3.13Å
814N35.3Very low54Low153 Ų15387.8 Ų87.882%0.81850%0.499SS*.  trans-81.689.8162.3-84.3-20.7000108.7K812 T816K812-N814 PolarHBondContact O-N 3.14Å; N814-T816 PolarHBondContact O-N 2.7Å; N814-T816 VanDerWaalsContact O-N 3.17Å
815S34Very low50.7Low103 Ų10394.1 Ų94.172%0.7253%0.532SS*.  trans-82.285.1164.825.60000110E813 G817E813-S815 PolarHBondContact O-N 3.13Å; S815-G817 PolarHBondContact O-N 2.78Å
816T29.6Very low47.4Very low144 Ų14499.9 Ų99.988%0.88356%0.561SS**  trans-68.196.4150.346.60000107.8N814N814-T816 PolarHBondContact O-N 2.7Å; N814-T816 VanDerWaalsContact O-N 3.17Å
817G26.5Very low44.1Very low60 Ų60107 Ų10762%0.61960%0.599SS**SBendtrans172.2101.1176.900000111.1S815 N819S815-G817 PolarHBondContact O-N 2.78Å; G817-N819 PolarHBondContact O-N 3.27Å
818N29.8Very low40.8Very low163 Ų163110.6 Ų110.687%0.87262%0.624SS**  trans-34.7112.7164.7-88.4-21.1000111.1
819N25.6Very low37.6Very low153 Ų153114.4 Ų114.482%0.81865%0.647SS**  trans-173.1120.7131.6-87.6-25.4000108.9G817 A821G817-N819 PolarHBondContact O-N 3.27Å; N819-A821 PolarHBondContact O-N 3.04Å
820N25.5Very low34.6Very low166 Ų166119.6 Ų119.689%0.88868%0.675SS**  trans-64.468.5175.7-69.6-30.3000111.9T822N820-T822 VanDerWaalsContact C-N 3.26Å; N820-T822 PolarHBondContact O-N 3.47Å
821A24.5Very low31.6Very low89 Ų89126 Ų12674%0.73671%0.708SS**  trans-85.779158.400000107.5N819 I823N819-A821 PolarHBondContact O-N 3.04Å; A821-I823 PolarHBondContact O-N 2.87Å
822T23.8Very low29.3Very low104 Ų104132.1 Ų132.164%0.63874%0.74SS**  trans-54.3104.9169.1-51.10000108.4N820 N824N820-T822 VanDerWaalsContact C-N 3.26Å; N820-T822 PolarHBondContact O-N 3.47Å; T822-N824 VanDerWaalsContact C-N 3.28Å; T822-N824 PolarHBondContact O-N 3.36Å
823I24Very low27.5Very low151 Ų151129.5 Ų129.577%0.77474%0.744SS**  trans-66.696.9165.6-63178.9000105.7A821 I825A821-I823 PolarHBondContact O-N 2.87Å; I823-I825 PolarHBondContact O-N 2.97Å
824N22.5Very low26.2Very low132 Ų132132 Ų13271%0.70676%0.759SS**  trans-64.595.1175.5-75.9-25.8000109.1T822 I826T822-N824 VanDerWaalsContact C-N 3.28Å; T822-N824 PolarHBondContact O-N 3.36Å; N824-I826 PolarHBondContact O-N 3.36Å; N824-I826 VanDerWaalsContact O-N 3.16Å
825I26.2Very low25.6Very low134 Ų134130.1 Ų130.169%0.68776%0.758SS**  trans-73.1100.2161.9-59.8174000106I823 N827I823-I825 PolarHBondContact O-N 2.97Å; I825-N827 PolarHBondContact O-N 3.07Å
826I23.3Very low25.2Very low148 Ų148130 Ų13076%0.75976%0.757SS**  trans-67.189.8167.4-61.7172.7000106.6N824 S828N824-I826 PolarHBondContact O-N 3.36Å; N824-I826 VanDerWaalsContact O-N 3.16Å; I826-S828 VanDerWaalsContact C-N 3.31Å; I826-S828 PolarHBondContact O-N 3.17Å; I826-S828 VanDerWaalsContact O-N 3.08Å
827N24.7Very low24.8Very low149 Ų149133.4 Ų133.480%0.79776%0.755SS**  trans-74.688.4165.2-94.2-6.7000108.3I825 N829I825-N827 PolarHBondContact O-N 3.07Å; N827-N829 PolarHBondContact O-N 3.2Å
828S23.3Very low24.7Very low78 Ų78138.1 Ų138.155%0.54577%0.765SS.*  trans-75.493.3159.652.80000108.8I826I826-S828 VanDerWaalsContact C-N 3.31Å; I826-S828 PolarHBondContact O-N 3.17Å; I826-S828 VanDerWaalsContact O-N 3.08Å
829N24.9Very low24.3Very low106 Ų106135.6 Ų135.657%0.56776%0.756SS**  176.4123.4126.8-88.5-18000113.3S707 N827S707-N829 PolarHBondContact OG-ND2 3.06Å; S707-N829 VanDerWaalsContact OG-ND2 3.14Å; N827-N829 PolarHBondContact O-N 3.2Å
830N27.2Very low24Very low142 Ų142135.9 Ų135.976%0.75976%0.758SS**  trans62.497145.7-68-14.6000120.1N832N830-N832 PolarHBondContact O-N 3.08Å
831N25Very low23.9Very low148 Ų148132.9 Ų132.979%0.79175%0.75SS**  9.497.5122-66.9-14.5000115.5
832N25.6Very low23.8Very low158 Ų158136.3 Ų136.385%0.84576%0.755SS**  -171.2139.5121.1-93.4-24.3000111.1N830N830-N832 PolarHBondContact O-N 3.08Å
833S25.5Very low23.8Very low120 Ų120140.5 Ų140.584%0.83977%0.767SS**  trans68.475.3-179.761.40000117.5
834I23.9Very low23.7Very low170 Ų170138.4 Ų138.487%0.87277%0.765SS**  trans-71.5116.2148.2-67.1167.7000107.2
835S22.1Very low24.7Very low115 Ų115138 Ų13880%0.80477%0.77SS**  trans-122.498.2155.6-177.60000107.8
836S25.1Very low24.5Very low101 Ų101136.4 Ų136.471%0.70678%0.777SS**  trans173.1108.1132.557.70000108.6
837Y21.6Very low24.4Very low215 Ų215135.8 Ų135.884%0.84378%0.78SS**  trans-60.9166.8168.1-77.3-99.6000112.6
838L24.4Very low24.3Very low158 Ų158135.1 Ų135.183%0.82778%0.781SS**  trans113.585.4162.3-60.2166.7000112.9
839T22.1Very low24.1Very low110 Ų110135.7 Ų135.768%0.67579%0.79SS**  71.310571.768.90000116.2
840N19.6Very low24Very low159 Ų159135.6 Ų135.685%0.8580%0.798SS**  49.3142.1123.5-71.2-9.4000123.2
841S23.1Very low23.7Very low103 Ų103134.2 Ų134.272%0.7280%0.8SS**  trans99.5100.1146-164.30000115.7
842L21.9Very low23.6Very low161 Ų161134.8 Ų134.884%0.84380%0.801SS**  49.897.687.8-79.8153.3000113.7
843H23.4Very low23.4Very low193 Ų193132.9 Ų132.989%0.89480%0.795SS**  trans-162.4134.1131.6-103.4-60.2000110.5
844S22.9Very low23.2Very low106 Ų106132.1 Ų132.174%0.74180%0.796SS**  trans-82.7-169.4175.947.10000112.1
845P43Very low23.1Very low124 Ų124129.1 Ų129.181%0.80579%0.791SS**  -107156.8-92.836-21.2000113.2
846A22.7Very low23.1Very low100 Ų100129 Ų12983%0.82679%0.79SS**  trans-154.6116.5158.300000111.9
847T20.4Very low23Very low136 Ų136130.3 Ų130.383%0.83480%0.795SS**  trans-51.9123.1163.4-45.70000111.7
848V22.1Very low23Very low134 Ų134125.2 Ų125.281%0.81279%0.792SS**  trans-143.3115.3140.5179.10000107.9
849A19.7Very low23Very low90 Ų90121.7 Ų121.774%0.74479%0.785SS**  trans-68.5133.6163.500000109.8
850S22.8Very low23.1Very low105 Ų105124.3 Ų124.373%0.73480%0.795SS**  trans-149.4100.814748.60000109.1I852S850-I852 PolarHBondContact O-N 3.14Å
851S20.3Very low23.2Very low112 Ų112124.3 Ų124.378%0.78379%0.793SS**  trans-50.5122.4155.349.90000110.5
852I24.4Very low23.1Very low161 Ų161130.4 Ų130.483%0.82680%0.8SS**  trans-130.4123.9146.2-62.5-178.1000107.1S850S850-I852 PolarHBondContact O-N 3.14Å
853T21.2Very low23Very low118 Ų118133.6 Ų133.672%0.72480%0.801SS**  trans-64.5145.2-170.140.10000113.8
854A20.3Very low22.9Very low104 Ų104132.9 Ų132.986%0.8680%0.798SS**  trans-55.3130.9154.700000110.9
855S21.6Very low22.9Very low107 Ų107134.6 Ų134.675%0.74880%0.799SS**  trans-144113151.150.40000108.9
856S21.6Very low22Very low112 Ų112135.8 Ų135.878%0.78380%0.799SS**  trans-58.9139.7163.8-42.70000110.2
857P24.3Very low22Very low128 Ų128136.8 Ų136.883%0.83180%0.795SS**  trans-106.7110.4151.916.71.5000108.9
858S21.9Very low22.1Very low109 Ų109136.8 Ų136.876%0.76279%0.789SS**  trans-61.2145.8160.7-55.70000111.2
859A24.4Very low22.2Very low83 Ų83137 Ų13769%0.68679%0.786SS**  trans45.8110.8142.900000118.7
860N22.7Very low22.2Very low165 Ų165142 Ų14288%0.88279%0.791SS**  trans-13891.7136.3-96.8-37000109.4R862N860-R862 PolarHBondContact O-N 2.77Å
861I22Very low22.2Very low159 Ų159145 Ų14582%0.81580%0.799SS**  trans-75.6109.3159.6-65.9168.2000105.7
862R20.9Very low22.5Very low231 Ų231143.4 Ų143.487%0.87280%0.8SS**  trans-131129.9158.9-94.1-172.4176.3-175.7-1109.8N860N860-R862 PolarHBondContact O-N 2.77Å
863R19.6Very low22.3Very low228 Ų228144 Ų14486%0.8681%0.805SS**  trans-57.2131.9172.6-62.5173.9176.4173.6-3.4109.5
864E22.4Very low22.6Very low178 Ų178141.5 Ų141.583%0.83280%0.802SS**  trans-125101.6151.6-75.5-168.5165.500107.4
865D21.6Very low22.8Very low143 Ų143142.6 Ų142.677%0.76580%0.799SS**  trans-64120.7152.5-67-52.9000107
866N25.5Very low22.9Very low148 Ų148145.4 Ų145.479%0.79181%0.805SS**  trans-144.994.8155.6-96.2-34.4000109.8
867V22.2Very low23.1Very low122 Ų122143.6 Ų143.674%0.73981%0.805SS**  trans-50.3126.7148.4177.70000108.7
868N22.6Very low23Very low136 Ų136145.8 Ų145.873%0.72781%0.809SS**  176.8146.5126.9-93.7-34.6000114.4
869N24.2Very low23.3Very low139 Ų139146 Ų14674%0.74381%0.811SS**  trans82.394.6160.6-61.3-12.2000115.3
870F20.4Very low23.3Very low194 Ų194145.1 Ų145.185%0.85181%0.81SS**  44.991.858.7-92.9-81.4000112.5
871N22.6Very low23.4Very low169 Ų169146.3 Ų146.390%0.90481%0.807SS**  trans174.8128.6131.7-91.8-21.3000109.9
872G25.4Very low23.5Very low78 Ų78145.9 Ų145.980%0.80481%0.807SS**  trans160.371.3169.900000114.3
873N21.5Very low23.7Very low174 Ų174142.9 Ų142.993%0.9380%0.802SS**  trans-50.1148.1170.5-73-31.8000113.7
874G26.4Very low24.1Very low64 Ų64140.4 Ų140.466%0.6680%0.8SS**  trans176.862.4166.800000115.5
875T25.2Very low24.1Very low128 Ų128143 Ų14379%0.78580%0.803SS**  trans49.1112.8138.858.50000121.5
876D23.5Very low24.3Very low165 Ų165145 Ų14588%0.88281%0.807SS**  42.3109.5124.9-62.3-24.5000120.2
877G26.3Very low24.2Very low75 Ų75144.2 Ų144.277%0.77381%0.808SS**  trans-152.270.1164.600000110.8S879G877-S879 PolarHBondContact O-N 3.06Å
878N21.5Very low24.4Very low174 Ų174144.8 Ų144.893%0.9381%0.812SS**  trans-67.7106.8175.3-162.717.3000110.3
879S27.5Very low24.5Very low113 Ų113143.8 Ų143.879%0.7982%0.815SS**  trans-153.7126.9159.7660000105.3G877G877-S879 PolarHBondContact O-N 3.06Å
880G25.6Very low24.4Very low65 Ų65143.8 Ų143.867%0.6782%0.82SS**  cis142.4110.629.100000103.3N882G880-N882 PolarHBondContact O-N 3.19Å
881K24.1Very low24.6Very low190 Ų190139.2 Ų139.283%0.82682%0.818SS**  trans-48.1127.6-176.8-65.1173.7172.8-177.70111.9
882N25Very low24.7Very low150 Ų150135.9 Ų135.980%0.80281%0.808SS**  trans-118.681.5157.7-89.7-16.9000108.6G880G880-N882 PolarHBondContact O-N 3.19Å
883E25.4Very low24.6Very low168 Ų168137.5 Ų137.579%0.78581%0.807SS**  trans-78.7109.8157-76.1178164.900107.4R885E883-R885 PolarHBondContact O-N 3.16Å
884H27.5Very low24.8Very low176 Ų176134.9 Ų134.982%0.81580%0.803SS**  trans-68100.1171.8-91.7-77.1000109.7E886H884-E886 PolarHBondContact O-N 2.92Å
885R21.9Very low24.7Very low233 Ų233137.2 Ų137.288%0.87981%0.809SS**  trans-70.7105.1158.2-74.9179.2171.9176-3108.4E883E883-R885 PolarHBondContact O-N 3.16Å
886E25.7Very low24.8Very low183 Ų183137 Ų13786%0.85581%0.812SS**  trans-86.5111.2159.2-80.3-172.1160.100109H884 T888H884-E886 PolarHBondContact O-N 2.92Å; E886-T888 PolarHBondContact O-N 2.93Å
887T24.3Very low24.9Very low132 Ų132134 Ų13481%0.8180%0.804SS**  trans-64.6117.7176.344.30000110.8S889T887-S889 PolarHBondContact O-N 2.96Å
888T24.7Very low24.8Very low134 Ų134139.4 Ų139.482%0.82281%0.812SS**  trans-67.6114.116440.70000109.2E886 V890E886-T888 PolarHBondContact O-N 2.93Å; T888-V890 PolarHBondContact O-N 3.25Å
889S26.5Very low24.9Very low115 Ų115135.9 Ų135.980%0.80480%0.801SS**  trans-75.6119171.247.20000109.5T887 A891T887-S889 PolarHBondContact O-N 2.96Å; S889-A891 PolarHBondContact O-N 2.89Å
890V21.8Very low24.8Very low139 Ų139138.4 Ų138.484%0.84280%0.804SS**  trans-73.4103.2169.3-178.70000107.2T888T888-V890 PolarHBondContact O-N 3.25Å
891A25.2Very low24.6Very low98 Ų98143.6 Ų143.681%0.8181%0.81SS**  trans-101.6104.4165.500000108.3S889S889-A891 PolarHBondContact O-N 2.89Å
892S24.1Very low25Very low100 Ų100145.5 Ų145.570%0.69983%0.829SS**  trans-65.7131.7175.133.80000111.9
893S22.5Very low25Very low112 Ų112145.3 Ų145.378%0.78383%0.831SS**  trans4.1119.3148.856.30000118.5
894S25.8Very low25Very low119 Ų119144.1 Ų144.183%0.83283%0.833SS**  trans-130.5101139.750.40000109S896S894-S896 PolarHBondContact O-N 3.2Å
895S24.9Very low24.9Very low113 Ų113142.3 Ų142.379%0.7983%0.834SS**  trans-68.5116.4169.947.20000109.6
896S26.3Very low25Very low123 Ų123136.9 Ų136.986%0.8683%0.831SS**  trans-100.292.7163.832.10000108.4S894 M898S894-S896 PolarHBondContact O-N 3.2Å; S896-M898 PolarHBondContact O-N 3.26Å
897S25.9Very low25Very low102 Ų102134.1 Ų134.171%0.71383%0.83SS**  trans-73.4109.5166.948.70000109.4S899S897-S899 PolarHBondContact O-N 3.44Å
898M24.7Very low25Very low188 Ų188134.2 Ų134.293%0.92683%0.831SS**  trans-89.492.7161.1-92.6-173.817100108.4S896S896-M898 PolarHBondContact O-N 3.26Å
899S24Very low25.1Very low100 Ų100134.2 Ų134.270%0.69983%0.832SS**  trans-80.8115.6162.445.90000108.8S897S897-S899 PolarHBondContact O-N 3.44Å
900I24.5Very low25Very low166 Ų166135.7 Ų135.785%0.85183%0.834SS**  trans-86.4106.6167.3-63.2172.9000106.4
901H21.3Very low25.2Very low175 Ų175135.4 Ų135.481%0.8183%0.833SS**  trans-128.6100170.1-116.1-40000108.9
902N33.6Very low25.2Very low229 Ų229138.8 Ų138.8100%1.22584%0.835SS**  178.80123.5-95.1-10.9000108.7

Retrieved 902 of 902 residues in 1150.7 ms (Link to these results)

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