A0A087X6Z7_POEFO Loading...

UTP4 small subunit processome component

AlphaFold DB , UniProt , Accession A0A087X6Z7, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 688 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
1M32.3Very low65.2Low242 Ų242103.2 Ų103.2100%1.19251%0.51SS*.  01130-111.3176.8-86.500107Q3M1-Q3 PolarHBondContact O-N 2.78Å; M1-Q3 VanDerWaalsContact O-N 3.16Å
2I31.4Very low67.6Low135 Ų13594.9 Ų94.969%0.69247%0.469SS*.  trans-67113.3177.1-63.7168.9000106.4M4 T370I2-M4 PolarHBondContact O-N 3.32Å; I2-T370 HydrophobicContact CG2-CG2 3.63Å
3Q37.3Very low69.6Low145 Ų14595.6 Ų95.668%0.67846%0.463SS*.  trans-65.5102.5179.8-159.61738.900107.2M1 P371M1-Q3 PolarHBondContact O-N 2.78Å; M1-Q3 VanDerWaalsContact O-N 3.16Å; Q3-P371 WeakPolarHBondContact O-CD 3.41Å; Q3-P371 WeakPolarHBondContact O-CG 3.37Å
4M43.4Very low71.2Confident130 Ų13093.1 Ų93.164%0.6445%0.449SS*.  trans-66142.8178.6-67.1-178.797.500109.5I2 N368I2-M4 PolarHBondContact O-N 3.32Å; M4-N368 HydrophobicContact CE-CB 4.02Å
5G57.2Low72.8Confident34 Ų3486.9 Ų86.935%0.35142%0.419SS..  trans-64.1145.9174.900000111.1F7G5-F7 PolarHBondContact O-N 2.89Å
6E72.1Confident74.1Confident131 Ų13186.4 Ų86.461%0.61242%0.419SS*.SBendtrans-60.5-31.8-178.1-167.1177.1-174.600112.7H597E6-H597 IonicContact OE1-CE1 2.86Å
7F81.1Confident75.3Confident41 Ų4182.2 Ų82.218%0.1840%0.398CS..  trans-137.7142.5176.9-59.4-79.9000111.3G5 V9 M599 I608 L657 L663G5-F7 PolarHBondContact O-N 2.89Å; F7-V9 HydrophobicContact CB-CG2 4.22Å; F7-M599 HydrophobicContact CE1-CE 4.13Å; F7-M599 HydrophobicContact CE2-CE 4.41Å; F7-M599 HydrophobicContact CZ-CE 3.91Å; F7-M599 HydrophobicContact CZ-SD 4.43Å; F7-I608 HydrophobicContact CE2-CD1 3.91Å; F7-I608 HydrophobicContact CZ-CD1 4.46Å; F7-L657 HydrophobicContact CD1-CD1 4.11Å; F7-L657 HydrophobicContact CE1-CD1 4.06Å; F7-L663 HydrophobicContact CB-CB 4.31Å
8K87.5Confident76.3Confident67 Ų6780.6 Ų80.629%0.29139%0.39SS..  trans-79.4124.6157.8179.3179.9178.4-178.10107.9S365 S662 L663K8-S365 VanDerWaalsContact CE-OG 3.25Å; K8-S365 WeakPolarHBondContact CE-OG 2.95Å; K8-S365 PolarHBondContact NZ-OG 2.8Å; K8-S662 CarbonylContact O-C 3.57Å; K8-S662 VanDerWaalsContact O-CA 3.32Å; K8-S662 WeakPolarHBondContact O-CA 3.5Å; K8-L663 PolarHBondContact O-N 3.05Å
9V90.1Very high77.3Confident65 Ų6576.7 Ų76.739%0.39437%0.372SS..EExtended strand (participates in β ladder)trans-113.2119.3-173.5-1730000111.6F7 F649 L663 V665F7-V9 HydrophobicContact CB-CG2 4.22Å; V9-F649 HydrophobicContact CG1-CE1 4.49Å; V9-L663 CarbonylContact C-O 3.55Å; V9-L663 WeakPolarHBondContact CA-O 3.46Å; V9-L663 HydrophobicContact CG2-CB 4.26Å; V9-L663 HydrophobicContact CG2-CD2 4.36Å; V9-V665 HydrophobicContact CG1-CB 4.35Å; V9-V665 HydrophobicContact CG1-CG2 3.73Å
10H92.1Very high78.1Confident32 Ų3274.4 Ų74.415%0.14836%0.364CS..EExtended strand (participates in β ladder)trans-86.5103.6166.9-67.7-95.3000109.3V12 G363 L663 V664 V665H10-V12 PolarHBondContact O-N 3.44Å; H10-G363 PolarHBondContact CE1-O 2.88Å; H10-L663 PolarHBondContact N-O 3.12Å; H10-V664 HydrophobicContact CB-CG2 4.24Å; H10-V665 PolarHBondContact O-N 3.17Å
11R92.8Very high79Confident113 Ų11371.7 Ų71.743%0.42635%0.354SS..EExtended strand (participates in β ladder)trans-89.1103.8176.3-164.8177.1-167.5167.89.5110.4R13 N648 E667R11-R13 VanDerWaalsContact NE-NH2 3.14Å; R11-N648 PolarHBondContact NH2-O 2.88Å; R11-E667 IonicContact CZ-OE1 3.48Å; R11-E667 VanDerWaalsContact CZ-OE1 3.29Å; R11-E667 IonicContact CZ-OE2 2.97Å; R11-E667 IonicContact NE-OE1 3.72Å; R11-E667 PolarHBondContact NE-OE1 3.28Å; R11-E667 IonicContact NE-OE2 3.8Å; R11-E667 PolarHBondContact NE-OE2 3.38Å; R11-E667 IonicContact NH2-OE1 3.04Å; R11-E667 PolarHBondContact NH2-OE1 2.85Å; R11-E667 IonicContact NH2-OE2 2.62Å; R11-E667 PolarHBondContact NH2-OE2 3.35Å; R11-E667 VanDerWaalsContact NH2-OE2 3.14Å
12V94.6Very high82.1Confident4 Ų460.2 Ų60.22%0.02430%0.298CS..EExtended strand (participates in β ladder)trans-98.6121.1-173.7173.50000110H10 F14 L349 F351 L362 V664 V665 V666 E667H10-V12 PolarHBondContact O-N 3.44Å; V12-F14 HydrophobicContact CB-CE1 4.3Å; V12-F14 HydrophobicContact CB-CZ 4.49Å; V12-F14 HydrophobicContact CG1-CD1 4.02Å; V12-F14 HydrophobicContact CG1-CD2 4.26Å; V12-F14 HydrophobicContact CG1-CE1 3.65Å; V12-F14 HydrophobicContact CG1-CE2 3.89Å; V12-F14 HydrophobicContact CG1-CG 4.31Å; V12-F14 HydrophobicContact CG1-CZ 3.57Å; V12-F14 HydrophobicContact CG2-CE1 4.16Å; V12-F14 HydrophobicContact CG2-CZ 4.25Å; V12-L349 HydrophobicContact CG1-CD1 4.21Å; V12-L349 HydrophobicContact CG2-CD1 4.01Å; V12-F351 HydrophobicContact CG1-CZ 3.94Å; V12-L362 HydrophobicContact CG2-CD2 3.98Å; V12-V664 HydrophobicContact CG2-CG1 4.07Å; V12-V665 PolarHBondContact N-O 3.41Å; V12-V666 HydrophobicContact CB-CB 4.48Å; V12-V666 HydrophobicContact CB-CG2 4.05Å; V12-V666 HydrophobicContact CG1-CG1 4.21Å; V12-V666 HydrophobicContact CG1-CG2 4.17Å; V12-E667 PolarHBondContact O-N 3.24Å
13R92.6Very high85.2Confident104 Ų10456.9 Ų56.939%0.39228%0.276SS..  trans-1306.3179.3-66.6-179.2177.1177.5-13.8114.1R11 F15 E667R11-R13 VanDerWaalsContact NE-NH2 3.14Å; R13-F15 VanDerWaalsContact C-N 3.29Å; R13-E667 HydrophobicContact CG-CB 4.28Å; R13-E667 IonicContact CZ-OE2 3.81Å; R13-E667 IonicContact NE-OE2 3.04Å; R13-E667 PolarHBondContact NE-OE2 3.03Å; R13-E667 IonicContact NH2-OE2 2.7Å; R13-E667 PolarHBondContact NH2-OE2 2.94Å; R13-E667 VanDerWaalsContact NH2-OE2 3.09Å
14F92.4Very high88.1Confident61 Ų6150.8 Ų50.827%0.26825%0.25SC..  trans-88.54.117855.8-102.3000112.7V12 D16 F351 W360 P381V12-F14 HydrophobicContact CB-CE1 4.3Å; V12-F14 HydrophobicContact CB-CZ 4.49Å; V12-F14 HydrophobicContact CG1-CD1 4.02Å; V12-F14 HydrophobicContact CG1-CD2 4.26Å; V12-F14 HydrophobicContact CG1-CE1 3.65Å; V12-F14 HydrophobicContact CG1-CE2 3.89Å; V12-F14 HydrophobicContact CG1-CG 4.31Å; V12-F14 HydrophobicContact CG1-CZ 3.57Å; V12-F14 HydrophobicContact CG2-CE1 4.16Å; V12-F14 HydrophobicContact CG2-CZ 4.25Å; F14-D16 PolarHBondContact O-N 3.24Å; F14-F351 AromaticContact CD2-CE2 3.75Å; F14-F351 HydrophobicContact CD2-CE2 3.75Å; F14-F351 HydrophobicContact CD2-CZ 4.25Å; F14-F351 AromaticContact CE2-CE2 3.53Å; F14-F351 HydrophobicContact CE2-CE2 3.53Å; F14-F351 AromaticContact CE2-CZ 3.74Å; F14-F351 HydrophobicContact CE2-CZ 3.74Å; F14-W360 AromaticContact CD2-CD2 3.84Å; F14-W360 HydrophobicContact CD2-CD2 3.84Å; F14-W360 AromaticContact CD2-CE3 3.81Å; F14-W360 HydrophobicContact CD2-CE3 3.81Å; F14-W360 HydrophobicContact CD2-CG 4.43Å; F14-W360 HydrophobicContact CD2-CH2 4.11Å; F14-W360 HydrophobicContact CD2-CZ2 4.14Å; F14-W360 AromaticContact CD2-CZ3 3.96Å; F14-W360 HydrophobicContact CD2-CZ3 3.96Å; F14-W360 HydrophobicContact CE2-CB 4.07Å; F14-W360 AromaticContact CE2-CD2 3.56Å; F14-W360 HydrophobicContact CE2-CD2 3.56Å; F14-W360 AromaticContact CE2-CE3 3.56Å; F14-W360 HydrophobicContact CE2-CE3 3.56Å; F14-W360 AromaticContact CE2-CG 3.81Å; F14-W360 HydrophobicContact CE2-CG 3.81Å; F14-W360 HydrophobicContact CE2-CZ3 4.16Å; F14-W360 HydrophobicContact CZ-CE3 4.26Å; F14-P381 HydrophobicContact CD1-CB 4.36Å; F14-P381 HydrophobicContact CD1-CG 3.98Å; F14-P381 HydrophobicContact CE1-CB 3.63Å; F14-P381 HydrophobicContact CE1-CG 3.67Å; F14-P381 HydrophobicContact CZ-CB 3.79Å; F14-P381 HydrophobicContact CZ-CG 4.31Å
15F95.3Very high90.7Very high0 Ų045.4 Ų45.40%022%0.223CC..  trans-80.7103167-178.6-151.9000108.6R13 Y17 L339 V340 F351 F353 L653 V666 R668R13-F15 VanDerWaalsContact C-N 3.29Å; F15-Y17 VanDerWaalsContact C-N 3.26Å; F15-Y17 HydrophobicContact CE1-CG 4.48Å; F15-Y17 HydrophobicContact CE2-CG 4.47Å; F15-Y17 HydrophobicContact CZ-CD2 4.16Å; F15-Y17 HydrophobicContact CZ-CG 4.04Å; F15-Y17 PolarHBondContact O-N 2.8Å; F15-L339 HydrophobicContact CE1-CB 4.27Å; F15-L339 HydrophobicContact CZ-CB 4.18Å; F15-V340 HydrophobicContact CD1-CG2 4Å; F15-V340 HydrophobicContact CE1-CG2 3.78Å; F15-F351 HydrophobicContact CB-CD1 4.27Å; F15-F351 HydrophobicContact CB-CD2 3.98Å; F15-F351 HydrophobicContact CB-CE1 4.1Å; F15-F351 HydrophobicContact CB-CE2 3.79Å; F15-F351 HydrophobicContact CB-CG 4.24Å; F15-F351 HydrophobicContact CB-CZ 3.87Å; F15-F351 HydrophobicContact CD1-CD1 4.18Å; F15-F351 HydrophobicContact CD1-CE1 4.5Å; F15-F351 HydrophobicContact CD1-CG 4.46Å; F15-F351 HydrophobicContact CD2-CB 3.64Å; F15-F351 HydrophobicContact CD2-CD1 4.1Å; F15-F351 AromaticContact CD2-CD2 3.73Å; F15-F351 HydrophobicContact CD2-CD2 3.73Å; F15-F351 HydrophobicContact CD2-CE2 4.43Å; F15-F351 AromaticContact CD2-CG 3.56Å; F15-F351 HydrophobicContact CD2-CG 3.56Å; F15-F351 HydrophobicContact CE2-CB 3.53Å; F15-F351 HydrophobicContact CE2-CD1 4.47Å; F15-F351 HydrophobicContact CE2-CD2 4.49Å; F15-F351 AromaticContact CE2-CG 3.95Å; F15-F351 HydrophobicContact CE2-CG 3.95Å; F15-F351 HydrophobicContact CG-CB 4.36Å; F15-F351 AromaticContact CG-CD1 3.94Å; F15-F351 HydrophobicContact CG-CD1 3.94Å; F15-F351 HydrophobicContact CG-CD2 4.02Å; F15-F351 HydrophobicContact CG-CE1 4.24Å; F15-F351 HydrophobicContact CG-CE2 4.31Å; F15-F351 AromaticContact CG-CG 3.84Å; F15-F351 HydrophobicContact CG-CG 3.84Å; F15-F351 HydrophobicContact CG-CZ 4.43Å; F15-F351 HydrophobicContact CZ-CB 4.14Å; F15-F353 HydrophobicContact CD2-CE1 4.31Å; F15-F353 HydrophobicContact CD2-CE2 4.13Å; F15-F353 AromaticContact CD2-CZ 3.67Å; F15-F353 HydrophobicContact CD2-CZ 3.67Å; F15-F353 HydrophobicContact CE2-CD2 4.38Å; F15-F353 AromaticContact CE2-CE1 3.91Å; F15-F353 HydrophobicContact CE2-CE1 3.91Å; F15-F353 AromaticContact CE2-CE2 3.75Å; F15-F353 HydrophobicContact CE2-CE2 3.75Å; F15-F353 AromaticContact CE2-CZ 3.5Å; F15-F353 HydrophobicContact CE2-CZ 3.5Å; F15-F353 VanDerWaalsContact CE2-CZ 3.5Å; F15-L653 HydrophobicContact CD1-CD1 3.52Å; F15-L653 HydrophobicContact CE1-CD1 3.59Å; F15-V666 HydrophobicContact CB-CG1 4.06Å; F15-V666 HydrophobicContact CD1-CG1 3.95Å; F15-V666 HydrophobicContact CG-CG1 4.5Å; F15-R668 WeakPolarHBondContact O-CD 3.43Å
16D93.9Very high92.7Very high78 Ų7844.4 Ų44.442%0.41721%0.211SC..  trans-91.936.2-173.962.6-22.4000113F14 M18 F353F14-D16 PolarHBondContact O-N 3.24Å; D16-M18 PolarHBondContact O-N 3.44Å; D16-F353 WeakPolarHBondContact OD1-CE1 3.39Å; D16-F353 WeakPolarHBondContact OD1-CZ 3.37Å
17Y94.8Very high93.9Very high16 Ų1640.6 Ų40.66%0.06319%0.193CC..  trans-54.9134.4175.5-178.2-107.6000111.9F15 P19 F334 P335 L339 F353 R668 I673F15-Y17 VanDerWaalsContact C-N 3.26Å; F15-Y17 HydrophobicContact CE1-CG 4.48Å; F15-Y17 HydrophobicContact CE2-CG 4.47Å; F15-Y17 HydrophobicContact CZ-CD2 4.16Å; F15-Y17 HydrophobicContact CZ-CG 4.04Å; F15-Y17 PolarHBondContact O-N 2.8Å; Y17-P19 HydrophobicContact CD1-CG 4.21Å; Y17-P19 HydrophobicContact CE1-CB 4.21Å; Y17-P19 HydrophobicContact CE1-CG 3.78Å; Y17-F334 HydrophobicContact CD1-CD1 4.25Å; Y17-F334 HydrophobicContact CD1-CE1 4.46Å; Y17-F334 HydrophobicContact CE1-CD1 4.4Å; Y17-P335 HydrophobicContact CE1-CG 4.42Å; Y17-L339 HydrophobicContact CD1-CD1 3.96Å; Y17-L339 HydrophobicContact CD2-CD1 3.85Å; Y17-L339 HydrophobicContact CE1-CD1 3.64Å; Y17-L339 HydrophobicContact CE2-CD1 3.53Å; Y17-L339 HydrophobicContact CG-CD1 4.06Å; Y17-L339 VanDerWaalsContact CZ-CD1 3.42Å; Y17-F353 HydrophobicContact CD2-CD1 4.46Å; Y17-R668 PolarHBondContact O-NE 2.93Å; Y17-I673 WeakPolarHBondContact O-CD1 3.49Å
18M93.6Very high94.6Very high52 Ų5239 Ų3926%0.25619%0.186SC..  trans-123.9110.2177.6-170.666.4-176.200108.8D16 T309 I673 Q676 L677D16-M18 PolarHBondContact O-N 3.44Å; M18-T309 HydrophobicContact CE-CG2 4.3Å; M18-I673 HydrophobicContact CE-CG2 3.64Å; M18-I673 HydrophobicContact SD-CB 4.24Å; M18-I673 HydrophobicContact SD-CD1 3.64Å; M18-I673 HydrophobicContact SD-CG2 3.72Å; M18-Q676 HydrophobicContact CE-CB 4.49Å; M18-Q676 HydrophobicContact SD-CB 4.33Å; M18-L677 HydrophobicContact CE-CD1 4.41Å; M18-L677 HydrophobicContact CE-CD2 3.29Å; M18-L677 HydrophobicContact CE-CG 3.63Å
19P93.9Very high94.8Very high8 Ų838.4 Ų38.45%0.05219%0.19CC..PPolyproline II helixtrans-62.8148.5170.1-12.324.9000110.5Y17 T309 A333 F334Y17-P19 HydrophobicContact CD1-CG 4.21Å; Y17-P19 HydrophobicContact CE1-CB 4.21Å; Y17-P19 HydrophobicContact CE1-CG 3.78Å; P19-T309 WeakPolarHBondContact O-CG2 3.48Å; P19-A333 WeakPolarHBondContact CG-O 3.19Å; P19-F334 HydrophobicContact CG-CD1 4.04Å; P19-F334 HydrophobicContact CG-CE1 4.1Å
20S94.8Very high94.9Very high29 Ų2943.5 Ų43.520%0.20321%0.209CC..PPolyproline II helixtrans-80.6149.3178-64.90000112.1R38 D40S20-R38 WeakPolarHBondContact O-CD 3.5Å; S20-R38 PolarHBondContact O-NH1 2.96Å; S20-R38 VanDerWaalsContact O-NH1 3.09Å; S20-D40 VanDerWaalsContact CB-CG 3.48Å; S20-D40 VanDerWaalsContact CB-OD2 3.3Å; S20-D40 WeakPolarHBondContact CB-OD2 3.17Å; S20-D40 WeakPolarHBondContact OG-CB 3.5Å; S20-D40 PolarHBondContact OG-OD2 3.23Å
21A95.9Very high95Very high19 Ų1943.7 Ų43.716%0.15721%0.213CC..PPolyproline II helixtrans-57.8148.117600000112R38 A39A21-R38 CarbonylContact O-C 3.55Å; A21-R38 VanDerWaalsContact O-CA 3.26Å; A21-R38 WeakPolarHBondContact O-CA 3.38Å; A21-A39 HydrophobicContact CB-CB 4.06Å; A21-A39 PolarHBondContact O-N 2.82Å
22I97.9Very high95.1Very high1 Ų142.9 Ų42.91%0.00521%0.214CC..EExtended strand (participates in β ladder)trans-84.5124.6174-60.3174000108.7M25 V36 R38 A294 G306 L311I22-M25 HydrophobicContact CG2-CG 4.06Å; I22-M25 HydrophobicContact CG2-SD 4.49Å; I22-V36 HydrophobicContact CB-CG1 4.43Å; I22-V36 HydrophobicContact CD1-CG1 4.13Å; I22-V36 HydrophobicContact CG1-CG1 3.99Å; I22-V36 HydrophobicContact CG2-CG1 3.7Å; I22-R38 VanDerWaalsContact CG1-CZ 3.5Å; I22-A294 HydrophobicContact CG2-CB 3.8Å; I22-G306 PolarHBondContact N-O 2.85Å; I22-G306 WeakPolarHBondContact O-CA 3.41Å; I22-L311 HydrophobicContact CD1-CB 3.94Å; I22-L311 HydrophobicContact CD1-CD1 4.05Å
23R96.8Very high95.2Very high65 Ų6545 Ų4525%0.24522%0.222CC..EExtended strand (participates in β ladder)trans-102-42-179.5-172.467.174.4-156.70.8112.8A37 I66 E67R23-A37 PolarHBondContact N-O 2.9Å; R23-I66 WeakPolarHBondContact CB-O 3.42Å; R23-I66 WeakPolarHBondContact CG-O 3.27Å; R23-E67 WeakPolarHBondContact CD-OE2 3.47Å; R23-E67 IonicContact NE-OE2 2.94Å
24S97.6Very high95.5Very high17 Ų1740.1 Ų40.112%0.11920%0.203CC..EExtended strand (participates in β ladder)trans-146.4155-176.9-165.10000111.6A37 E67 A68 L69S24-A37 PolarHBondContact N-O 2.84Å; S24-A37 PolarHBondContact O-N 3.44Å; S24-E67 WeakPolarHBondContact CB-O 3.49Å; S24-A68 WeakPolarHBondContact OG-CA 3.34Å; S24-L69 PolarHBondContact OG-N 3.35Å
25M98.4Very high95.8Very high17 Ų1737.2 Ų37.28%0.08419%0.19CC..EExtended strand (participates in β ladder)trans-140.8144.7175.5-72.7-169-70.900110.2I22 L34 A35 V36 A294 V296 V303 L311I22-M25 HydrophobicContact CG2-CG 4.06Å; I22-M25 HydrophobicContact CG2-SD 4.49Å; M25-L34 HydrophobicContact CB-CD1 4.18Å; M25-L34 HydrophobicContact SD-CD1 4.41Å; M25-L34 HydrophobicContact SD-CD2 3.99Å; M25-A35 VanDerWaalsContact CA-O 3.26Å; M25-A35 WeakPolarHBondContact CA-O 3.26Å; M25-V36 HydrophobicContact CG-CB 4.4Å; M25-V36 HydrophobicContact CG-CG1 4.2Å; M25-V36 HydrophobicContact CG-CG2 4.05Å; M25-V36 HydrophobicContact SD-CG2 4.14Å; M25-A294 HydrophobicContact CB-CB 4.04Å; M25-A294 HydrophobicContact CE-CB 3.59Å; M25-A294 WeakPolarHBondContact CE-O 3.3Å; M25-A294 HydrophobicContact CG-CB 3.72Å; M25-A294 HydrophobicContact SD-CB 4.41Å; M25-V296 HydrophobicContact CB-CG2 3.85Å; M25-V303 HydrophobicContact CE-CG1 4.25Å; M25-V303 HydrophobicContact SD-CG1 4.02Å; M25-L311 HydrophobicContact CE-CD1 4.32Å; M25-L311 HydrophobicContact SD-CD1 3.37Å; M25-L311 WeakPolarHBondContact SD-CD1 3.05Å
26A98Very high95.9Very high12 Ų1237.2 Ų37.210%0.09919%0.19CC..EExtended strand (participates in β ladder)trans-140129172.800000109.6A35 L69 W71A26-A35 PolarHBondContact N-O 3Å; A26-A35 PolarHBondContact O-N 2.87Å; A26-L69 HydrophobicContact CB-CB 3.7Å; A26-W71 PolarHBondContact O-NE1 3.37Å
27F97.6Very high96.1Very high52 Ų5233.5 Ų33.523%0.22817%0.171CC..EExtended strand (participates in β ladder)trans-106.5137.4-179.9-175.1-107.8000111.1E32 R33 L34 F48 V296 T298F27-E32 HydrophobicContact CZ-CB 4.44Å; F27-R33 WeakPolarHBondContact CA-O 3.39Å; F27-R33 WeakPolarHBondContact CD2-O 3.28Å; F27-L34 HydrophobicContact CB-CD1 4.01Å; F27-L34 HydrophobicContact CD2-CB 4.07Å; F27-L34 HydrophobicContact CD2-CD1 4.22Å; F27-F48 HydrophobicContact CE2-CB 4.18Å; F27-F48 HydrophobicContact CE2-CD1 4.19Å; F27-F48 HydrophobicContact CE2-CD2 4.46Å; F27-F48 HydrophobicContact CE2-CG 4Å; F27-V296 HydrophobicContact CB-CB 4.45Å; F27-V296 HydrophobicContact CB-CG1 3.41Å; F27-V296 VanDerWaalsContact CB-CG1 3.41Å; F27-V296 HydrophobicContact CB-CG2 4.2Å; F27-V296 HydrophobicContact CG-CG1 3.96Å; F27-T298 HydrophobicContact CD1-CG2 3.97Å; F27-T298 HydrophobicContact CD2-CG2 4.13Å; F27-T298 HydrophobicContact CE1-CG2 3.83Å; F27-T298 HydrophobicContact CE2-CG2 4.02Å; F27-T298 HydrophobicContact CG-CG2 4.11Å; F27-T298 HydrophobicContact CZ-CG2 3.86Å
28N96.4Very high96.3Very high8 Ų833.3 Ų33.34%0.04317%0.17CC..EExtended strand (participates in β ladder)trans-107.3105.3173-171.5-22.9000108.6H30 T31 E32 R33 W71 G73N28-H30 VanDerWaalsContact C-N 3.28Å; N28-H30 PolarHBondContact O-N 2.81Å; N28-H30 WeakPolarHBondContact OD1-CB 3.19Å; N28-H30 PolarHBondContact OD1-N 2.94Å; N28-H30 VanDerWaalsContact OD1-N 3.12Å; N28-T31 VanDerWaalsContact CG-OG1 3.29Å; N28-T31 PolarHBondContact ND2-OG1 3.48Å; N28-T31 PolarHBondContact O-N 3.29Å; N28-T31 PolarHBondContact OD1-N 2.91Å; N28-E32 VanDerWaalsContact O-CA 3.29Å; N28-E32 WeakPolarHBondContact O-CA 3.37Å; N28-E32 PolarHBondContact O-N 3.16Å; N28-R33 PolarHBondContact N-O 3.49Å; N28-R33 PolarHBondContact O-N 2.84Å; N28-W71 HydrophobicContact CB-CB 4.44Å; N28-W71 HydrophobicContact CB-CD2 4.01Å; N28-W71 HydrophobicContact CB-CG 3.9Å; N28-G73 PolarHBondContact ND2-O 3.24Å
29S91.9Very high96.3Very high53 Ų5332.7 Ų32.737%0.37117%0.173SC..THydrogen-bonded Turntrans-65.9-28.7-179.552.10000113.1
30H92.7Very high96.3Very high172 Ų17233.9 Ų33.980%0.79618%0.179SC*.THydrogen-bonded Turntrans-72-34-179.2-61.492.9000113N28N28-H30 VanDerWaalsContact C-N 3.28Å; N28-H30 PolarHBondContact O-N 2.81Å; N28-H30 WeakPolarHBondContact OD1-CB 3.19Å; N28-H30 PolarHBondContact OD1-N 2.94Å; N28-H30 VanDerWaalsContact OD1-N 3.12Å
31T93.7Very high96.3Very high37 Ų3732.7 Ų32.723%0.22717%0.171CC..THydrogen-bonded Turntrans-108.50.9-179.362.30000112.9N28 R33 R74N28-T31 VanDerWaalsContact CG-OG1 3.29Å; N28-T31 PolarHBondContact ND2-OG1 3.48Å; N28-T31 PolarHBondContact O-N 3.29Å; N28-T31 PolarHBondContact OD1-N 2.91Å; T31-R33 WeakPolarHBondContact O-CG 3.38Å; T31-R33 PolarHBondContact O-N 3.41Å; T31-R33 PolarHBondContact O-NH1 2.84Å; T31-R33 WeakPolarHBondContact OG1-CG 3.24Å; T31-R74 HydrophobicContact CG2-CG 4.25Å
32E94.8Very high96.3Very high96 Ų9632.1 Ų32.145%0.44917%0.167SC..THydrogen-bonded Turntrans46.245.8-171.6-59.3-167.9139.800112.6F27 N28 F48 A49F27-E32 HydrophobicContact CZ-CB 4.44Å; N28-E32 VanDerWaalsContact O-CA 3.29Å; N28-E32 WeakPolarHBondContact O-CA 3.37Å; N28-E32 PolarHBondContact O-N 3.16Å; E32-F48 HydrophobicContact CB-CB 4.39Å; E32-F48 PolarHBondContact O-N 2.99Å; E32-A49 HydrophobicContact CB-CB 4.35Å; E32-A49 WeakPolarHBondContact OE2-CB 3.25Å
33R96.7Very high96.3Very high49 Ų4932.1 Ų32.119%0.18517%0.166CC..EExtended strand (participates in β ladder)trans-111.9130.5178.9-66-51.8-173.6-99.715.5111F27 N28 T31 I45 F46 N47 E55 W71F27-R33 WeakPolarHBondContact CA-O 3.39Å; F27-R33 WeakPolarHBondContact CD2-O 3.28Å; N28-R33 PolarHBondContact N-O 3.49Å; N28-R33 PolarHBondContact O-N 2.84Å; T31-R33 WeakPolarHBondContact O-CG 3.38Å; T31-R33 PolarHBondContact O-N 3.41Å; T31-R33 PolarHBondContact O-NH1 2.84Å; T31-R33 WeakPolarHBondContact OG1-CG 3.24Å; R33-I45 HydrophobicContact CB-CG2 4.12Å; R33-I45 HydrophobicContact CG-CG2 4.3Å; R33-F46 WeakPolarHBondContact CA-O 3.31Å; R33-F46 WeakPolarHBondContact CD-O 3.46Å; R33-N47 PolarHBondContact NH1-OD1 2.87Å; R33-N47 VanDerWaalsContact NH2-CG 3.29Å; R33-N47 PolarHBondContact NH2-ND2 3.42Å; R33-E55 IonicContact CZ-OE2 3.91Å; R33-E55 IonicContact NE-OE1 3.4Å; R33-E55 PolarHBondContact NE-OE1 3.19Å; R33-E55 IonicContact NE-OE2 3.47Å; R33-E55 PolarHBondContact NE-OE2 2.92Å; R33-E55 IonicContact NH2-OE2 3.57Å; R33-E55 PolarHBondContact NH2-OE2 3.28Å; R33-W71 HydrophobicContact CB-CZ2 4.3Å
34L98.3Very high96.4Very high0 Ų029.8 Ų29.80%016%0.158CC..EExtended strand (participates in β ladder)trans-102.7121.7169.5-177.772.1000109.1M25 F27 V36 I45 F46 F48 V296 V303 L311M25-L34 HydrophobicContact CB-CD1 4.18Å; M25-L34 HydrophobicContact SD-CD1 4.41Å; M25-L34 HydrophobicContact SD-CD2 3.99Å; F27-L34 HydrophobicContact CB-CD1 4.01Å; F27-L34 HydrophobicContact CD2-CB 4.07Å; F27-L34 HydrophobicContact CD2-CD1 4.22Å; L34-V36 HydrophobicContact CD2-CG2 3.74Å; L34-V36 HydrophobicContact CG-CG2 3.89Å; L34-I45 CarbonylContact O-C 3.54Å; L34-I45 WeakPolarHBondContact O-CA 3.46Å; L34-F46 HydrophobicContact CB-CB 4.3Å; L34-F46 PolarHBondContact N-O 3.39Å; L34-F46 PolarHBondContact O-N 3.46Å; L34-F48 HydrophobicContact CB-CD2 3.81Å; L34-F48 HydrophobicContact CB-CE2 3.37Å; L34-F48 HydrophobicContact CB-CZ 4.07Å; L34-F48 HydrophobicContact CD2-CE2 3.53Å; L34-F48 HydrophobicContact CD2-CZ 3.56Å; L34-F48 HydrophobicContact CG-CE2 4.09Å; L34-F48 HydrophobicContact CG-CZ 4.41Å; L34-V296 HydrophobicContact CD1-CB 4.32Å; L34-V296 HydrophobicContact CD1-CG1 4.39Å; L34-V296 HydrophobicContact CD1-CG2 3.8Å; L34-V303 HydrophobicContact CD2-CG1 3.82Å; L34-L311 HydrophobicContact CD2-CD1 4.16Å; L34-L311 HydrophobicContact CD2-CD2 4.11Å
35A98.6Very high96.4Very high0 Ų029 Ų290%015%0.153CC..EExtended strand (participates in β ladder)trans-89.3133.7164.400000109.3M25 A26 E44 I45 L69 W71 L76M25-A35 VanDerWaalsContact CA-O 3.26Å; M25-A35 WeakPolarHBondContact CA-O 3.26Å; A26-A35 PolarHBondContact N-O 3Å; A26-A35 PolarHBondContact O-N 2.87Å; A35-E44 CarbonylContact C-O 3.58Å; A35-E44 WeakPolarHBondContact CA-O 3.48Å; A35-I45 HydrophobicContact CB-CD1 3.79Å; A35-L69 HydrophobicContact CB-CD1 3.88Å; A35-W71 HydrophobicContact CB-CZ2 3.73Å; A35-L76 HydrophobicContact CB-CD1 3.71Å; A35-L76 HydrophobicContact CB-CD2 3.77Å; A35-L76 HydrophobicContact CB-CG 4.42Å
36V98.7Very high96.3Very high0 Ų028.2 Ų28.20%015%0.149CC..EExtended strand (participates in β ladder)trans-124.8122.6178.2-176.80000108.2I22 M25 L34 V43 E44 F46 L311I22-V36 HydrophobicContact CB-CG1 4.43Å; I22-V36 HydrophobicContact CD1-CG1 4.13Å; I22-V36 HydrophobicContact CG1-CG1 3.99Å; I22-V36 HydrophobicContact CG2-CG1 3.7Å; M25-V36 HydrophobicContact CG-CB 4.4Å; M25-V36 HydrophobicContact CG-CG1 4.2Å; M25-V36 HydrophobicContact CG-CG2 4.05Å; M25-V36 HydrophobicContact SD-CG2 4.14Å; L34-V36 HydrophobicContact CD2-CG2 3.74Å; L34-V36 HydrophobicContact CG-CG2 3.89Å; V36-V43 WeakPolarHBondContact O-CA 3.35Å; V36-E44 HydrophobicContact CB-CB 4.34Å; V36-E44 PolarHBondContact N-O 3.36Å; V36-E44 PolarHBondContact O-N 2.97Å; V36-F46 HydrophobicContact CB-CD2 4.5Å; V36-F46 HydrophobicContact CB-CE2 4.2Å; V36-F46 HydrophobicContact CG2-CD2 3.73Å; V36-F46 HydrophobicContact CG2-CE2 3.75Å; V36-L311 HydrophobicContact CG2-CD1 4.31Å; V36-L311 HydrophobicContact CG2-CD2 4.37Å
37A98.1Very high96.2Very high0 Ų028.1 Ų28.10%015%0.147CC..EExtended strand (participates in β ladder)trans-98.8130.5173.900000110R23 S24 I66 L69R23-A37 PolarHBondContact N-O 2.9Å; S24-A37 PolarHBondContact N-O 2.84Å; S24-A37 PolarHBondContact O-N 3.44Å; A37-I66 HydrophobicContact CB-CB 3.9Å; A37-I66 HydrophobicContact CB-CD1 4.33Å; A37-I66 HydrophobicContact CB-CG2 3.47Å; A37-I66 VanDerWaalsContact CB-CG2 3.47Å; A37-L69 HydrophobicContact CB-CD1 3.55Å; A37-L69 HydrophobicContact CB-CD2 4.23Å; A37-L69 HydrophobicContact CB-CG 3.79Å
38R97.1Very high95.9Very high13 Ų1326.8 Ų26.85%0.04914%0.141CC..EExtended strand (participates in β ladder)trans-99.3157.9178.9-60.9-67.5-177.7162.7-4.3110.7S20 A21 I22 D40 G41 A42 E44 T309S20-R38 WeakPolarHBondContact O-CD 3.5Å; S20-R38 PolarHBondContact O-NH1 2.96Å; S20-R38 VanDerWaalsContact O-NH1 3.09Å; A21-R38 CarbonylContact O-C 3.55Å; A21-R38 VanDerWaalsContact O-CA 3.26Å; A21-R38 WeakPolarHBondContact O-CA 3.38Å; I22-R38 VanDerWaalsContact CG1-CZ 3.5Å; R38-D40 WeakPolarHBondContact CB-OD1 3.3Å; R38-D40 PolarHBondContact O-N 3.12Å; R38-G41 PolarHBondContact O-N 2.93Å; R38-A42 HydrophobicContact CB-CB 4.19Å; R38-A42 HydrophobicContact CG-CB 4.39Å; R38-A42 PolarHBondContact N-O 2.92Å; R38-E44 HydrophobicContact CG-CG 4.47Å; R38-E44 IonicContact CZ-OE2 3.14Å; R38-E44 VanDerWaalsContact CZ-OE2 3.24Å; R38-E44 IonicContact NE-OE1 2.74Å; R38-E44 IonicContact NE-OE2 3.73Å; R38-E44 PolarHBondContact NE-OE2 3.2Å; R38-E44 IonicContact NH2-OE1 2.73Å; R38-E44 IonicContact NH2-OE2 3.33Å; R38-E44 PolarHBondContact NH2-OE2 3.34Å; R38-T309 PolarHBondContact NH1-O 3.41Å
39A94.8Very high95.6Very high38 Ų3829.4 Ų29.431%0.31416%0.164SC..THydrogen-bonded Turntrans-66.4-18.2-178.200000114.2A21A21-A39 HydrophobicContact CB-CB 4.06Å; A21-A39 PolarHBondContact O-N 2.82Å
40D93.5Very high95.4Very high33 Ų3327.4 Ų27.418%0.17615%0.149CC..THydrogen-bonded Turntrans-85.15.6171.960.23.4000113S20 R38 A42 H394S20-D40 VanDerWaalsContact CB-CG 3.48Å; S20-D40 VanDerWaalsContact CB-OD2 3.3Å; S20-D40 WeakPolarHBondContact CB-OD2 3.17Å; S20-D40 WeakPolarHBondContact OG-CB 3.5Å; S20-D40 PolarHBondContact OG-OD2 3.23Å; R38-D40 WeakPolarHBondContact CB-OD1 3.3Å; R38-D40 PolarHBondContact O-N 3.12Å; D40-A42 VanDerWaalsContact C-N 3.29Å; D40-A42 PolarHBondContact O-N 2.69Å; D40-A42 VanDerWaalsContact OD1-CB 3.26Å; D40-A42 WeakPolarHBondContact OD1-CB 3.32Å; D40-A42 PolarHBondContact OD1-N 2.92Å; D40-H394 PolarHBondContact O-CE1 2.84Å; D40-H394 VanDerWaalsContact O-CE1 3.3Å
41G94.9Very high95.2Very high5 Ų521 Ų215%0.05212%0.121CC..SBendtrans81.43.1-178.700000114.2R38 G60 R64 I66R38-G41 PolarHBondContact O-N 2.93Å; G41-G60 VanDerWaalsContact C-CA 3.48Å; G41-R64 WeakPolarHBondContact CA-O 3.05Å; G41-I66 VanDerWaalsContact O-CD1 3.31Å; G41-I66 WeakPolarHBondContact O-CD1 3.31Å
42A96.2Very high95.1Very high7 Ų721 Ų216%0.05812%0.117CC..  trans-69.4145.1173.800000111.3R38 D40 I58R38-A42 HydrophobicContact CB-CB 4.19Å; R38-A42 HydrophobicContact CG-CB 4.39Å; R38-A42 PolarHBondContact N-O 2.92Å; D40-A42 VanDerWaalsContact C-N 3.29Å; D40-A42 PolarHBondContact O-N 2.69Å; D40-A42 VanDerWaalsContact OD1-CB 3.26Å; D40-A42 WeakPolarHBondContact OD1-CB 3.32Å; D40-A42 PolarHBondContact OD1-N 2.92Å; A42-I58 WeakPolarHBondContact CA-O 3.38Å
43V98Very high95Very high0 Ų017 Ų170%010%0.098CC..EExtended strand (participates in β ladder)trans-119.4121.8174.6-179.70000109.3V36 I45 I58 I66 L76 Y88V36-V43 WeakPolarHBondContact O-CA 3.35Å; V43-I45 HydrophobicContact CG1-CD1 4.13Å; V43-I58 HydrophobicContact CB-CB 4.34Å; V43-I58 PolarHBondContact N-O 2.51Å; V43-I58 PolarHBondContact O-N 3Å; V43-I66 HydrophobicContact CG2-CD1 3.49Å; V43-I66 VanDerWaalsContact CG2-CD1 3.49Å; V43-L76 HydrophobicContact CG1-CD2 3.74Å; V43-Y88 HydrophobicContact CG2-CE1 3.99Å; V43-Y88 HydrophobicContact CG2-CE2 4.2Å
44E98.1Very high95Very high16 Ų1615.1 Ų15.18%0.0759%0.091CC..EExtended strand (participates in β ladder)trans-111136.5-179.2-54.8177.3147.600109.4A35 V36 R38 F46 Q54 K56 V57A35-E44 CarbonylContact C-O 3.58Å; A35-E44 WeakPolarHBondContact CA-O 3.48Å; V36-E44 HydrophobicContact CB-CB 4.34Å; V36-E44 PolarHBondContact N-O 3.36Å; V36-E44 PolarHBondContact O-N 2.97Å; R38-E44 HydrophobicContact CG-CG 4.47Å; R38-E44 IonicContact CZ-OE2 3.14Å; R38-E44 VanDerWaalsContact CZ-OE2 3.24Å; R38-E44 IonicContact NE-OE1 2.74Å; R38-E44 IonicContact NE-OE2 3.73Å; R38-E44 PolarHBondContact NE-OE2 3.2Å; R38-E44 IonicContact NH2-OE1 2.73Å; R38-E44 IonicContact NH2-OE2 3.33Å; R38-E44 PolarHBondContact NH2-OE2 3.34Å; E44-F46 HydrophobicContact CB-CD2 4.31Å; E44-F46 HydrophobicContact CB-CE2 3.66Å; E44-F46 HydrophobicContact CB-CZ 4.41Å; E44-Q54 PolarHBondContact OE1-NE2 3Å; E44-Q54 VanDerWaalsContact OE1-NE2 3.07Å; E44-K56 WeakPolarHBondContact CA-O 3.33Å; E44-V57 HydrophobicContact CG-CG1 4.36Å
45I98.1Very high94.8Very high1 Ų116.1 Ų16.11%0.00510%0.096CC..EExtended strand (participates in β ladder)trans-113.1124.6174.8-46-60.7000108.9R33 L34 A35 V43 Q54 E55 K56 W71 L76 L90R33-I45 HydrophobicContact CB-CG2 4.12Å; R33-I45 HydrophobicContact CG-CG2 4.3Å; L34-I45 CarbonylContact O-C 3.54Å; L34-I45 WeakPolarHBondContact O-CA 3.46Å; A35-I45 HydrophobicContact CB-CD1 3.79Å; V43-I45 HydrophobicContact CG1-CD1 4.13Å; I45-Q54 CarbonylContact O-C 3.55Å; I45-E55 HydrophobicContact CB-CG 4.14Å; I45-E55 HydrophobicContact CG2-CG 4.05Å; I45-E55 VanDerWaalsContact CG2-OE1 3.3Å; I45-E55 WeakPolarHBondContact CG2-OE1 3.31Å; I45-E55 VanDerWaalsContact O-CG 3.31Å; I45-E55 WeakPolarHBondContact O-CG 3.11Å; I45-E55 PolarHBondContact O-N 2.89Å; I45-K56 HydrophobicContact CB-CB 4.01Å; I45-K56 HydrophobicContact CG1-CB 4.02Å; I45-K56 PolarHBondContact N-O 3.32Å; I45-K56 PolarHBondContact O-N 3.28Å; I45-W71 HydrophobicContact CD1-CH2 4.29Å; I45-W71 HydrophobicContact CD1-CZ2 4.18Å; I45-L76 HydrophobicContact CD1-CD2 3.69Å; I45-L90 HydrophobicContact CD1-CD2 4.35Å; I45-L90 HydrophobicContact CG1-CD2 4.34Å
46F97.3Very high94.6Very high1 Ų116.9 Ų16.90%0.00410%0.099CC..EExtended strand (participates in β ladder)trans-109.4134.5177.4-67.5-96.7000110.5R33 L34 V36 E44 F48 Y52 F53 Q54 L311 I332R33-F46 WeakPolarHBondContact CA-O 3.31Å; R33-F46 WeakPolarHBondContact CD-O 3.46Å; L34-F46 HydrophobicContact CB-CB 4.3Å; L34-F46 PolarHBondContact N-O 3.39Å; L34-F46 PolarHBondContact O-N 3.46Å; V36-F46 HydrophobicContact CB-CD2 4.5Å; V36-F46 HydrophobicContact CB-CE2 4.2Å; V36-F46 HydrophobicContact CG2-CD2 3.73Å; V36-F46 HydrophobicContact CG2-CE2 3.75Å; E44-F46 HydrophobicContact CB-CD2 4.31Å; E44-F46 HydrophobicContact CB-CE2 3.66Å; E44-F46 HydrophobicContact CB-CZ 4.41Å; F46-F48 HydrophobicContact CB-CD2 4.13Å; F46-F48 HydrophobicContact CB-CE2 3.87Å; F46-Y52 WeakPolarHBondContact CD1-O 3.39Å; F46-F53 CarbonylContact C-O 3.53Å; F46-F53 WeakPolarHBondContact CA-O 3.45Å; F46-Q54 HydrophobicContact CD1-CB 3.91Å; F46-Q54 HydrophobicContact CE1-CB 3.61Å; F46-Q54 HydrophobicContact CE1-CG 4.09Å; F46-Q54 HydrophobicContact CZ-CB 4.14Å; F46-Q54 HydrophobicContact CZ-CG 4.1Å; F46-L311 HydrophobicContact CD1-CD2 4.37Å; F46-L311 HydrophobicContact CD2-CD2 4.2Å; F46-L311 HydrophobicContact CE1-CD2 4.23Å; F46-L311 HydrophobicContact CE2-CD2 4.05Å; F46-L311 HydrophobicContact CG-CD2 4.35Å; F46-L311 HydrophobicContact CZ-CD2 4.08Å; F46-I332 HydrophobicContact CD1-CD1 4.2Å; F46-I332 HydrophobicContact CE1-CD1 3.98Å; F46-I332 HydrophobicContact CE1-CG2 4.12Å; F46-I332 HydrophobicContact CZ-CG2 4.5Å
47N94.2Very high94.5Very high10 Ų1017.9 Ų17.95%0.05311%0.105CC..EExtended strand (participates in β ladder)trans-91.5107173-178-2.4000109.8R33 A49 D50 Y52 F53 E55R33-N47 PolarHBondContact NH1-OD1 2.87Å; R33-N47 VanDerWaalsContact NH2-CG 3.29Å; R33-N47 PolarHBondContact NH2-ND2 3.42Å; N47-A49 VanDerWaalsContact OD1-CB 3.31Å; N47-A49 WeakPolarHBondContact OD1-CB 3.4Å; N47-A49 PolarHBondContact OD1-N 2.82Å; N47-A49 VanDerWaalsContact OD1-N 3.09Å; N47-D50 HydrophobicContact CB-CB 4.17Å; N47-D50 VanDerWaalsContact CG-CB 3.47Å; N47-D50 WeakPolarHBondContact ND2-CB 3.23Å; N47-D50 PolarHBondContact O-N 2.81Å; N47-D50 PolarHBondContact OD1-N 2.83Å; N47-Y52 CarbonylContact O-C 3.49Å; N47-Y52 WeakPolarHBondContact O-CA 3.48Å; N47-Y52 PolarHBondContact O-N 2.72Å; N47-Y52 VanDerWaalsContact O-N 3.13Å; N47-F53 PolarHBondContact N-O 3.23Å; N47-F53 PolarHBondContact O-N 2.76Å; N47-E55 HydrophobicContact CB-CG 4.46Å
48F92Very high94.4Very high23 Ų2318 Ų1810%0.10111%0.106CC..THydrogen-bonded Turntrans-78.1-23.9-177.9-87.9-124.6000112.7F27 E32 L34 F46 D50 Y52 V303 V313F27-F48 HydrophobicContact CE2-CB 4.18Å; F27-F48 HydrophobicContact CE2-CD1 4.19Å; F27-F48 HydrophobicContact CE2-CD2 4.46Å; F27-F48 HydrophobicContact CE2-CG 4Å; E32-F48 HydrophobicContact CB-CB 4.39Å; E32-F48 PolarHBondContact O-N 2.99Å; L34-F48 HydrophobicContact CB-CD2 3.81Å; L34-F48 HydrophobicContact CB-CE2 3.37Å; L34-F48 HydrophobicContact CB-CZ 4.07Å; L34-F48 HydrophobicContact CD2-CE2 3.53Å; L34-F48 HydrophobicContact CD2-CZ 3.56Å; L34-F48 HydrophobicContact CG-CE2 4.09Å; L34-F48 HydrophobicContact CG-CZ 4.41Å; F46-F48 HydrophobicContact CB-CD2 4.13Å; F46-F48 HydrophobicContact CB-CE2 3.87Å; F48-D50 PolarHBondContact O-N 3.29Å; F48-Y52 HydrophobicContact CB-CD1 4.35Å; F48-Y52 AromaticContact CD1-CD1 3.58Å; F48-Y52 HydrophobicContact CD1-CD1 3.58Å; F48-Y52 AromaticContact CD1-CE1 3.57Å; F48-Y52 HydrophobicContact CD1-CE1 3.57Å; F48-Y52 HydrophobicContact CD2-CD1 4.06Å; F48-Y52 AromaticContact CE1-CD1 3.66Å; F48-Y52 HydrophobicContact CE1-CD1 3.66Å; F48-Y52 AromaticContact CE1-CE1 3.77Å; F48-Y52 HydrophobicContact CE1-CE1 3.77Å; F48-Y52 HydrophobicContact CE2-CD1 4.12Å; F48-Y52 AromaticContact CG-CD1 3.76Å; F48-Y52 HydrophobicContact CG-CD1 3.76Å; F48-Y52 HydrophobicContact CG-CE1 4.12Å; F48-Y52 AromaticContact CZ-CD1 3.92Å; F48-Y52 HydrophobicContact CZ-CD1 3.92Å; F48-Y52 HydrophobicContact CZ-CE1 4.47Å; F48-V303 HydrophobicContact CE1-CG2 3.48Å; F48-V303 VanDerWaalsContact CE1-CG2 3.48Å; F48-V303 HydrophobicContact CZ-CG1 4.28Å; F48-V303 HydrophobicContact CZ-CG2 3.7Å; F48-V313 HydrophobicContact CE1-CG1 4.28Å; F48-V313 HydrophobicContact CE1-CG2 4.27Å; F48-V313 HydrophobicContact CZ-CG2 4.03Å
49A90Very high94.3Very high64 Ų6418 Ų1853%0.52911%0.108SC..THydrogen-bonded Turntrans-67.3-23.4172.900000112.3E32 N47E32-A49 HydrophobicContact CB-CB 4.35Å; E32-A49 WeakPolarHBondContact OE2-CB 3.25Å; N47-A49 VanDerWaalsContact OD1-CB 3.31Å; N47-A49 WeakPolarHBondContact OD1-CB 3.4Å; N47-A49 PolarHBondContact OD1-N 2.82Å; N47-A49 VanDerWaalsContact OD1-N 3.09Å
50D88.8Confident94.2Very high10 Ų1016.4 Ų16.45%0.05310%0.096CC..THydrogen-bonded Turntrans-120.558.4-169.1-159.715.6000111N47 F48 Y52 F53 S529 C530 A548N47-D50 HydrophobicContact CB-CB 4.17Å; N47-D50 VanDerWaalsContact CG-CB 3.47Å; N47-D50 WeakPolarHBondContact ND2-CB 3.23Å; N47-D50 PolarHBondContact O-N 2.81Å; N47-D50 PolarHBondContact OD1-N 2.83Å; F48-D50 PolarHBondContact O-N 3.29Å; D50-Y52 VanDerWaalsContact C-N 3.26Å; D50-Y52 PolarHBondContact O-N 2.83Å; D50-F53 VanDerWaalsContact O-CB 3.3Å; D50-F53 WeakPolarHBondContact O-CB 3.19Å; D50-F53 PolarHBondContact O-N 3.32Å; D50-F53 VanDerWaalsContact O-N 3.13Å; D50-S529 VanDerWaalsContact OD1-CB 3.3Å; D50-S529 WeakPolarHBondContact OD1-CB 3.49Å; D50-S529 PolarHBondContact OD1-OG 3.2Å; D50-S529 PolarHBondContact OD2-OG 2.95Å; D50-C530 WeakPolarHBondContact OD2-CB 3.34Å; D50-C530 PolarHBondContact OD2-N 2.51Å; D50-C530 PolarHBondContact OD2-SG 2.77Å; D50-C530 VanDerWaalsContact OD2-SG 3.39Å; D50-A548 HydrophobicContact CB-CB 4.44Å; D50-A548 VanDerWaalsContact CG-CB 3.47Å; D50-A548 WeakPolarHBondContact OD1-CB 3.25Å
51N87.7Confident94.1Very high39 Ų3919.1 Ų19.121%0.20910%0.104CC..THydrogen-bonded Turntrans5241.9177.1-161.627000113.7F53 A548 Q550N51-F53 PolarHBondContact O-N 3.03Å; N51-A548 VanDerWaalsContact CB-O 3.27Å; N51-A548 WeakPolarHBondContact CB-O 3.22Å; N51-A548 PolarHBondContact ND2-O 2.85Å; N51-A548 VanDerWaalsContact ND2-O 3.14Å; N51-Q550 PolarHBondContact ND2-NE2 3.25Å
52Y91.1Very high93.7Very high36 Ų3622.7 Ų22.714%0.14112%0.122CC..THydrogen-bonded Turntrans5734.2178.4-39.8-72.7000113.5F46 N47 F48 D50 Q54 V313 H330F46-Y52 WeakPolarHBondContact CD1-O 3.39Å; N47-Y52 CarbonylContact O-C 3.49Å; N47-Y52 WeakPolarHBondContact O-CA 3.48Å; N47-Y52 PolarHBondContact O-N 2.72Å; N47-Y52 VanDerWaalsContact O-N 3.13Å; F48-Y52 HydrophobicContact CB-CD1 4.35Å; F48-Y52 AromaticContact CD1-CD1 3.58Å; F48-Y52 HydrophobicContact CD1-CD1 3.58Å; F48-Y52 AromaticContact CD1-CE1 3.57Å; F48-Y52 HydrophobicContact CD1-CE1 3.57Å; F48-Y52 HydrophobicContact CD2-CD1 4.06Å; F48-Y52 AromaticContact CE1-CD1 3.66Å; F48-Y52 HydrophobicContact CE1-CD1 3.66Å; F48-Y52 AromaticContact CE1-CE1 3.77Å; F48-Y52 HydrophobicContact CE1-CE1 3.77Å; F48-Y52 HydrophobicContact CE2-CD1 4.12Å; F48-Y52 AromaticContact CG-CD1 3.76Å; F48-Y52 HydrophobicContact CG-CD1 3.76Å; F48-Y52 HydrophobicContact CG-CE1 4.12Å; F48-Y52 AromaticContact CZ-CD1 3.92Å; F48-Y52 HydrophobicContact CZ-CD1 3.92Å; F48-Y52 HydrophobicContact CZ-CE1 4.47Å; D50-Y52 VanDerWaalsContact C-N 3.26Å; D50-Y52 PolarHBondContact O-N 2.83Å; Y52-Q54 PolarHBondContact O-N 3.31Å; Y52-V313 HydrophobicContact CD1-CG1 4.3Å; Y52-V313 HydrophobicContact CD1-CG2 4.31Å; Y52-V313 HydrophobicContact CE1-CG1 3.75Å; Y52-H330 AromaticContact CD2-CD2 3.91Å; Y52-H330 AromaticContact CE2-CD2 3.94Å; Y52-H330 AromaticContact CE2-CG 3.97Å; Y52-H330 AromaticContact CE2-NE2 3.99Å
53F93.4Very high93.1Very high11 Ų1125.6 Ų25.65%0.04815%0.152CC..EExtended strand (participates in β ladder)trans-70.1127.9-179.4177.3-115.1000112.1F46 N47 D50 N51 E55 H336 C530 T532 A548 P584F46-F53 CarbonylContact C-O 3.53Å; F46-F53 WeakPolarHBondContact CA-O 3.45Å; N47-F53 PolarHBondContact N-O 3.23Å; N47-F53 PolarHBondContact O-N 2.76Å; D50-F53 VanDerWaalsContact O-CB 3.3Å; D50-F53 WeakPolarHBondContact O-CB 3.19Å; D50-F53 PolarHBondContact O-N 3.32Å; D50-F53 VanDerWaalsContact O-N 3.13Å; N51-F53 PolarHBondContact O-N 3.03Å; F53-E55 HydrophobicContact CD1-CB 4.23Å; F53-E55 HydrophobicContact CE1-CB 4.37Å; F53-E55 PolarHBondContact O-N 2.85Å; F53-H336 AromaticContact CD2-ND1 3.62Å; F53-H336 HydrophobicContact CE2-CB 4.14Å; F53-C530 HydrophobicContact CD1-CB 4.05Å; F53-C530 HydrophobicContact CE1-CB 4.17Å; F53-T532 HydrophobicContact CD2-CG2 3.71Å; F53-T532 HydrophobicContact CE2-CG2 3.67Å; F53-T532 HydrophobicContact CG-CG2 4.3Å; F53-T532 HydrophobicContact CZ-CG2 4.2Å; F53-A548 HydrophobicContact CB-CB 3.77Å; F53-A548 HydrophobicContact CD2-CB 4.5Å; F53-A548 HydrophobicContact CG-CB 4.07Å; F53-P584 HydrophobicContact CD2-CB 4.24Å; F53-P584 HydrophobicContact CD2-CG 4.16Å
54Q95.6Very high92.5Very high10 Ų1027 Ų275%0.04716%0.158CC..EExtended strand (participates in β ladder)trans-66.394.3167.8-171.4179.742.400110.7E44 I45 F46 Y52 V57 P335 H336E44-Q54 PolarHBondContact OE1-NE2 3Å; E44-Q54 VanDerWaalsContact OE1-NE2 3.07Å; I45-Q54 CarbonylContact O-C 3.55Å; F46-Q54 HydrophobicContact CD1-CB 3.91Å; F46-Q54 HydrophobicContact CE1-CB 3.61Å; F46-Q54 HydrophobicContact CE1-CG 4.09Å; F46-Q54 HydrophobicContact CZ-CB 4.14Å; F46-Q54 HydrophobicContact CZ-CG 4.1Å; Y52-Q54 PolarHBondContact O-N 3.31Å; Q54-V57 HydrophobicContact CG-CG2 3.96Å; Q54-P335 VanDerWaalsContact OE1-CA 3.27Å; Q54-H336 HydrophobicContact CB-CB 4.11Å; Q54-H336 PolarHBondContact N-ND1 3.36Å; Q54-H336 VanDerWaalsContact N-ND1 3.16Å
55E93.8Very high92Very high21 Ų2127.4 Ų27.410%0.09816%0.162CC..EExtended strand (participates in β ladder)trans-79.9-33.1-176.456.4166.5-147.900113.2R33 I45 N47 F53 T506R33-E55 IonicContact CZ-OE2 3.91Å; R33-E55 IonicContact NE-OE1 3.4Å; R33-E55 PolarHBondContact NE-OE1 3.19Å; R33-E55 IonicContact NE-OE2 3.47Å; R33-E55 PolarHBondContact NE-OE2 2.92Å; R33-E55 IonicContact NH2-OE2 3.57Å; R33-E55 PolarHBondContact NH2-OE2 3.28Å; I45-E55 HydrophobicContact CB-CG 4.14Å; I45-E55 HydrophobicContact CG2-CG 4.05Å; I45-E55 VanDerWaalsContact CG2-OE1 3.3Å; I45-E55 WeakPolarHBondContact CG2-OE1 3.31Å; I45-E55 VanDerWaalsContact O-CG 3.31Å; I45-E55 WeakPolarHBondContact O-CG 3.11Å; I45-E55 PolarHBondContact O-N 2.89Å; N47-E55 HydrophobicContact CB-CG 4.46Å; F53-E55 HydrophobicContact CD1-CB 4.23Å; F53-E55 HydrophobicContact CE1-CB 4.37Å; F53-E55 PolarHBondContact O-N 2.85Å; E55-T506 HydrophobicContact CB-CG2 4.22Å
56K95.4Very high91.9Very high16 Ų1627.4 Ų27.47%0.0716%0.162CC..EExtended strand (participates in β ladder)trans-141.5146-173.3-60.2179.5-179.2-163.10111.5E44 I45 L90 L93E44-K56 WeakPolarHBondContact CA-O 3.33Å; I45-K56 HydrophobicContact CB-CB 4.01Å; I45-K56 HydrophobicContact CG1-CB 4.02Å; I45-K56 PolarHBondContact N-O 3.32Å; I45-K56 PolarHBondContact O-N 3.28Å; K56-L90 HydrophobicContact CD-CB 4.39Å; K56-L90 WeakPolarHBondContact CD-O 3.39Å; K56-L90 PolarHBondContact NZ-O 3.49Å; K56-L93 HydrophobicContact CB-CD2 3.74Å; K56-L93 HydrophobicContact CD-CD2 3.94Å; K56-L93 HydrophobicContact CG-CD2 3.91Å
57V95.6Very high91.9Very high21 Ų2128.5 Ų28.513%0.12717%0.167CC..EExtended strand (participates in β ladder)trans-137.6123.3171.2-172.80000109.2E44 Q54E44-V57 HydrophobicContact CG-CG1 4.36Å; Q54-V57 HydrophobicContact CG-CG2 3.96Å
58I96.5Very high92Very high3 Ų328.3 Ų28.32%0.01517%0.167CC..EExtended strand (participates in β ladder)trans-100.3117.7169.5-56.3-178.3000106.3A42 V43 Y88 L90 L93A42-I58 WeakPolarHBondContact CA-O 3.38Å; V43-I58 HydrophobicContact CB-CB 4.34Å; V43-I58 PolarHBondContact N-O 2.51Å; V43-I58 PolarHBondContact O-N 3Å; I58-Y88 HydrophobicContact CD1-CD1 3.7Å; I58-Y88 HydrophobicContact CD1-CG 4.06Å; I58-Y88 HydrophobicContact CG2-CD1 4.24Å; I58-Y88 HydrophobicContact CG2-CE1 4.44Å; I58-L90 HydrophobicContact CD1-CD2 3.98Å; I58-L93 HydrophobicContact CG1-CB 4.3Å; I58-L93 HydrophobicContact CG1-CD2 4.42Å
59A94.6Very high92.3Very high12 Ų1227.8 Ų27.810%0.09917%0.166CC..  trans-65.4143.4-178.700000110.7H394 V412A59-H394 HydrophobicContact CB-CB 4.22Å; A59-V412 HydrophobicContact CB-CG2 4.5Å
60G93.6Very high92.7Very high5 Ų525.2 Ų25.25%0.05214%0.143CC..  trans-74.8-171.4175.500000112.9G41 H394G41-G60 VanDerWaalsContact C-CA 3.48Å; G60-H394 WeakPolarHBondContact O-CB 3.47Å; G60-H394 PolarHBondContact O-N 2.89Å
61R91.4Very high93.1Very high90 Ų9026 Ų2634%0.3415%0.146SC..BIsolated β-bridgetrans-144.6149.8172.262.4177.8-90.3-153.7-0.5109.4R64 E392R61-R64 HydrophobicContact CG-CB 3.49Å; R61-R64 VanDerWaalsContact CG-CB 3.49Å; R61-R64 HydrophobicContact CG-CG 4.28Å; R61-R64 PolarHBondContact O-N 3.37Å; R61-E392 CarbonylContact C-O 3.58Å; R61-E392 WeakPolarHBondContact CA-O 3.3Å; R61-E392 WeakPolarHBondContact CB-O 3.31Å; R61-E392 IonicContact CZ-OE2 3.89Å; R61-E392 IonicContact NE-OE2 2.88Å; R61-E392 IonicContact NH2-OE2 3.32Å; R61-E392 PolarHBondContact NH2-OE2 3.38Å
62D86.9Confident93.6Very high80 Ų8024.7 Ų24.743%0.42814%0.139SC..THydrogen-bonded Turntrans-58.7141.6175-72-15.5000110.9R64 E392 H394D62-R64 VanDerWaalsContact C-N 3.26Å; D62-R64 PolarHBondContact O-N 2.96Å; D62-E392 PolarHBondContact N-O 3.48Å; D62-H394 IonicContact OD1-CD2 2.59Å; D62-H394 IonicContact OD1-CE1 3.51Å; D62-H394 IonicContact OD1-NE2 3.96Å; D62-H394 PolarHBondContact OD1-NE2 2.85Å
63G82.2Confident93.7Very high68 Ų6825.7 Ų25.770%0.70116%0.16SC*.THydrogen-bonded Turntrans79-4.3178.600000115.5
64R86.3Confident93.8Very high30 Ų3035 Ų3511%0.11320%0.195CC..  trans-105.4108.9-179.8-175.1176171.7145.88.7112.1G41 R61 D62 T86G41-R64 WeakPolarHBondContact CA-O 3.05Å; R61-R64 HydrophobicContact CG-CB 3.49Å; R61-R64 VanDerWaalsContact CG-CB 3.49Å; R61-R64 HydrophobicContact CG-CG 4.28Å; R61-R64 PolarHBondContact O-N 3.37Å; D62-R64 VanDerWaalsContact C-N 3.26Å; D62-R64 PolarHBondContact O-N 2.96Å; R64-T86 VanDerWaalsContact NH2-CG2 3.27Å; R64-T86 PolarHBondContact NH2-OG1 2.98Å
65S88.3Confident93.8Very high25 Ų2536.7 Ų36.718%0.17520%0.201CC..  trans-92141169.5-165.90000111.2E67 G80S65-E67 PolarHBondContact OG-OE1 2.84Å; S65-G80 VanDerWaalsContact O-CA 3.3Å; S65-G80 WeakPolarHBondContact O-CA 3.18Å
66I96.1Very high94Very high1 Ų135.7 Ų35.71%0.00520%0.196CC..  trans-110.4113.5170.8-62.6169.8000108R23 A37 G41 V43 L69 Y88R23-I66 WeakPolarHBondContact CB-O 3.42Å; R23-I66 WeakPolarHBondContact CG-O 3.27Å; A37-I66 HydrophobicContact CB-CB 3.9Å; A37-I66 HydrophobicContact CB-CD1 4.33Å; A37-I66 HydrophobicContact CB-CG2 3.47Å; A37-I66 VanDerWaalsContact CB-CG2 3.47Å; G41-I66 VanDerWaalsContact O-CD1 3.31Å; G41-I66 WeakPolarHBondContact O-CD1 3.31Å; V43-I66 HydrophobicContact CG2-CD1 3.49Å; V43-I66 VanDerWaalsContact CG2-CD1 3.49Å; I66-L69 HydrophobicContact CG2-CD2 4.15Å; I66-L69 HydrophobicContact CG2-CG 4.33Å; I66-Y88 VanDerWaalsContact CD1-OH 3.32Å; I66-Y88 WeakPolarHBondContact CD1-OH 3.04Å
67E96.1Very high94.2Very high23 Ų2335 Ų3511%0.10719%0.193CC..  trans-93-29.8-179.5-62.6-54.6135.200112.4R23 S24 S65 A79 L81R23-E67 WeakPolarHBondContact CD-OE2 3.47Å; R23-E67 IonicContact NE-OE2 2.94Å; S24-E67 WeakPolarHBondContact CB-O 3.49Å; S65-E67 PolarHBondContact OG-OE1 2.84Å; E67-A79 PolarHBondContact N-O 2.94Å; E67-L81 HydrophobicContact CG-CD2 3.64Å; E67-L81 HydrophobicContact CG-CG 3.74Å
68A97.4Very high94.3Very high7 Ų734 Ų346%0.05819%0.187CC..EExtended strand (participates in β ladder)trans-143.7144-177.400000112.6S24 S78 A79 I109S24-A68 WeakPolarHBondContact OG-CA 3.34Å; A68-S78 CarbonylContact O-C 3.49Å; A68-S78 VanDerWaalsContact O-CA 3.25Å; A68-S78 WeakPolarHBondContact O-CA 3.28Å; A68-A79 PolarHBondContact N-O 2.79Å; A68-A79 PolarHBondContact O-N 2.84Å; A68-I109 HydrophobicContact CB-CB 4.43Å; A68-I109 HydrophobicContact CB-CG2 3.78Å
69L98.5Very high94.4Very high12 Ų1234 Ų346%0.06319%0.187CC..EExtended strand (participates in β ladder)trans-118.4147.9172.3-71.9174.4000110.3S24 A26 A35 A37 I66 L76 F77S24-L69 PolarHBondContact OG-N 3.35Å; A26-L69 HydrophobicContact CB-CB 3.7Å; A35-L69 HydrophobicContact CB-CD1 3.88Å; A37-L69 HydrophobicContact CB-CD1 3.55Å; A37-L69 HydrophobicContact CB-CD2 4.23Å; A37-L69 HydrophobicContact CB-CG 3.79Å; I66-L69 HydrophobicContact CG2-CD2 4.15Å; I66-L69 HydrophobicContact CG2-CG 4.33Å; L69-L76 HydrophobicContact CD2-CD1 4.28Å; L69-F77 WeakPolarHBondContact CA-O 3.45Å
70C97.6Very high94.4Very high9 Ų933.7 Ų33.76%0.06119%0.185CC..EExtended strand (participates in β ladder)trans-149.5136.5175.6176.40000111F77 I109 S111 L118C70-F77 PolarHBondContact N-O 2.96Å; C70-F77 PolarHBondContact O-N 2.96Å; C70-I109 HydrophobicContact CB-CG2 3.82Å; C70-S111 PolarHBondContact SG-N 3.05Å; C70-S111 VanDerWaalsContact SG-N 3.38Å; C70-S111 PolarHBondContact SG-OG 3.22Å; C70-L118 HydrophobicContact CB-CD1 4.38Å
71W97.9Very high94.4Very high28 Ų2836.2 Ų36.211%0.10620%0.198CC..EExtended strand (participates in β ladder)trans-95.3136.2171.6-71.6103.8000110.7A26 N28 R33 A35 I45 R75 L76 L90 S111A26-W71 PolarHBondContact O-NE1 3.37Å; N28-W71 HydrophobicContact CB-CB 4.44Å; N28-W71 HydrophobicContact CB-CD2 4.01Å; N28-W71 HydrophobicContact CB-CG 3.9Å; R33-W71 HydrophobicContact CB-CZ2 4.3Å; A35-W71 HydrophobicContact CB-CZ2 3.73Å; I45-W71 HydrophobicContact CD1-CH2 4.29Å; I45-W71 HydrophobicContact CD1-CZ2 4.18Å; W71-R75 WeakPolarHBondContact CA-O 3.31Å; W71-L76 HydrophobicContact CD2-CB 4.44Å; W71-L76 HydrophobicContact CD2-CD1 3.85Å; W71-L76 HydrophobicContact CE3-CB 3.94Å; W71-L76 HydrophobicContact CE3-CD1 4.22Å; W71-L76 HydrophobicContact CG-CD1 4.3Å; W71-L76 HydrophobicContact CH2-CB 4.02Å; W71-L76 HydrophobicContact CH2-CD1 4.38Å; W71-L76 HydrophobicContact CH2-CD2 4.3Å; W71-L76 HydrophobicContact CH2-CG 4.48Å; W71-L76 HydrophobicContact CZ2-CD1 4.04Å; W71-L76 HydrophobicContact CZ2-CD2 4.33Å; W71-L76 HydrophobicContact CZ3-CB 3.7Å; W71-L76 HydrophobicContact CZ3-CD1 4.47Å; W71-L90 HydrophobicContact CH2-CD1 3.71Å; W71-L90 HydrophobicContact CZ3-CD1 3.8Å; W71-S111 PolarHBondContact O-OG 2.68Å
72V96.8Very high94.4Very high11 Ų1138 Ų387%0.06721%0.209CC..EExtended strand (participates in β ladder)trans-125.7105.7166.3-172.10000108.5R74 R75 F77 G115 L118 V132V72-R74 PolarHBondContact O-N 2.84Å; V72-R74 VanDerWaalsContact O-N 3.1Å; V72-R75 PolarHBondContact N-O 3Å; V72-R75 WeakPolarHBondContact O-CB 3.23Å; V72-R75 PolarHBondContact O-N 2.96Å; V72-F77 HydrophobicContact CB-CD2 4.35Å; V72-F77 HydrophobicContact CB-CE2 3.86Å; V72-F77 HydrophobicContact CG2-CD2 3.85Å; V72-F77 HydrophobicContact CG2-CE2 3.74Å; V72-G115 WeakPolarHBondContact CG1-O 3.43Å; V72-L118 HydrophobicContact CG2-CD1 4.22Å; V72-V132 HydrophobicContact CG1-CG1 3.98Å; V72-V132 HydrophobicContact CG1-CG2 4.37Å
73G93.9Very high94.8Very high56 Ų5634.4 Ų34.458%0.57719%0.192SC*.THydrogen-bonded Turntrans57.9-115.6-168.400000110.6N28N28-G73 PolarHBondContact ND2-O 3.24Å
74R94.4Very high95.4Very high207 Ų20733.9 Ų33.978%0.78117%0.171SC*.THydrogen-bonded Turntrans-100.22.6175.3-65.6-176.4176.8177.5-1.2114.1T31 V72T31-R74 HydrophobicContact CG2-CG 4.25Å; V72-R74 PolarHBondContact O-N 2.84Å; V72-R74 VanDerWaalsContact O-N 3.1Å
75R96.9Very high96Very high46 Ų4632.5 Ų32.517%0.17417%0.166CC..EExtended strand (participates in β ladder)trans-94137.8-178.1-65.9165.966.5-165.56.2109.8W71 V72 F77 E87 L133W71-R75 WeakPolarHBondContact CA-O 3.31Å; V72-R75 PolarHBondContact N-O 3Å; V72-R75 WeakPolarHBondContact O-CB 3.23Å; V72-R75 PolarHBondContact O-N 2.96Å; R75-F77 HydrophobicContact CB-CE2 3.74Å; R75-F77 HydrophobicContact CB-CZ 4.17Å; R75-E87 IonicContact CZ-OE1 3.24Å; R75-E87 IonicContact CZ-OE2 3.85Å; R75-E87 IonicContact NE-OE1 3.9Å; R75-E87 PolarHBondContact NE-OE1 3.28Å; R75-E87 IonicContact NE-OE2 3.61Å; R75-E87 PolarHBondContact NE-OE2 2.93Å; R75-E87 IonicContact NH2-OE1 2.76Å; R75-E87 PolarHBondContact NH2-OE1 2.92Å; R75-E87 IonicContact NH2-OE2 2.86Å; R75-E87 PolarHBondContact NH2-OE2 3.08Å; R75-L133 PolarHBondContact NH1-O 2.84Å
76L98.4Very high96.4Very high0 Ų031.3 Ų31.30%016%0.158CC..EExtended strand (participates in β ladder)trans-109.3129.7179.6-178.362.9000109.9A35 V43 I45 L69 W71 E87 Y88 L90A35-L76 HydrophobicContact CB-CD1 3.71Å; A35-L76 HydrophobicContact CB-CD2 3.77Å; A35-L76 HydrophobicContact CB-CG 4.42Å; V43-L76 HydrophobicContact CG1-CD2 3.74Å; I45-L76 HydrophobicContact CD1-CD2 3.69Å; L69-L76 HydrophobicContact CD2-CD1 4.28Å; W71-L76 HydrophobicContact CD2-CB 4.44Å; W71-L76 HydrophobicContact CD2-CD1 3.85Å; W71-L76 HydrophobicContact CE3-CB 3.94Å; W71-L76 HydrophobicContact CE3-CD1 4.22Å; W71-L76 HydrophobicContact CG-CD1 4.3Å; W71-L76 HydrophobicContact CH2-CB 4.02Å; W71-L76 HydrophobicContact CH2-CD1 4.38Å; W71-L76 HydrophobicContact CH2-CD2 4.3Å; W71-L76 HydrophobicContact CH2-CG 4.48Å; W71-L76 HydrophobicContact CZ2-CD1 4.04Å; W71-L76 HydrophobicContact CZ2-CD2 4.33Å; W71-L76 HydrophobicContact CZ3-CB 3.7Å; W71-L76 HydrophobicContact CZ3-CD1 4.47Å; L76-E87 WeakPolarHBondContact O-CA 3.28Å; L76-Y88 HydrophobicContact CB-CD2 4.38Å; L76-Y88 HydrophobicContact CD2-CD2 4.13Å; L76-Y88 HydrophobicContact CG-CD2 4Å; L76-Y88 PolarHBondContact O-N 3.41Å; L76-L90 HydrophobicContact CD2-CD2 4.31Å
77F98.4Very high96.5Very high0 Ų031.5 Ų31.50%016%0.158CC..EExtended strand (participates in β ladder)trans-116.8149.3175.3-60.3-89.3000110.6L69 C70 V72 R75 I85 T86 E87 I109 L118 I137L69-F77 WeakPolarHBondContact CA-O 3.45Å; C70-F77 PolarHBondContact N-O 2.96Å; C70-F77 PolarHBondContact O-N 2.96Å; V72-F77 HydrophobicContact CB-CD2 4.35Å; V72-F77 HydrophobicContact CB-CE2 3.86Å; V72-F77 HydrophobicContact CG2-CD2 3.85Å; V72-F77 HydrophobicContact CG2-CE2 3.74Å; R75-F77 HydrophobicContact CB-CE2 3.74Å; R75-F77 HydrophobicContact CB-CZ 4.17Å; F77-I85 HydrophobicContact CD1-CG2 4.28Å; F77-T86 CarbonylContact C-O 3.58Å; F77-T86 VanDerWaalsContact CA-O 3.29Å; F77-T86 WeakPolarHBondContact CA-O 3.45Å; F77-E87 HydrophobicContact CD1-CB 3.92Å; F77-E87 HydrophobicContact CD1-CG 4.35Å; F77-E87 HydrophobicContact CE1-CB 3.69Å; F77-E87 HydrophobicContact CE1-CG 3.86Å; F77-E87 HydrophobicContact CZ-CG 4.19Å; F77-I109 HydrophobicContact CB-CD1 4.48Å; F77-L118 HydrophobicContact CB-CD2 4.44Å; F77-L118 HydrophobicContact CD1-CD2 4.23Å; F77-L118 HydrophobicContact CG-CD2 4.16Å; F77-I137 HydrophobicContact CD1-CD1 4.5Å; F77-I137 HydrophobicContact CD1-CG2 4.47Å; F77-I137 HydrophobicContact CE1-CD1 4.42Å; F77-I137 HydrophobicContact CE1-CG2 3.56Å; F77-I137 HydrophobicContact CZ-CG2 3.8Å
78S98.3Very high96.6Very high1 Ų130.9 Ų30.91%0.00716%0.155CC..EExtended strand (participates in β ladder)trans-129.1155.916759.60000110.9A68 I85 T86 Y88A68-S78 CarbonylContact O-C 3.49Å; A68-S78 VanDerWaalsContact O-CA 3.25Å; A68-S78 WeakPolarHBondContact O-CA 3.28Å; S78-I85 WeakPolarHBondContact O-CA 3.46Å; S78-T86 PolarHBondContact N-O 2.97Å; S78-T86 PolarHBondContact O-N 2.86Å; S78-Y88 WeakPolarHBondContact CB-OH 3.21Å; S78-Y88 WeakPolarHBondContact OG-CE2 3.48Å; S78-Y88 VanDerWaalsContact OG-CZ 3.29Å; S78-Y88 PolarHBondContact OG-OH 2.93Å
79A97.4Very high96.5Very high2 Ų231.9 Ų31.92%0.01716%0.16CC..EExtended strand (participates in β ladder)trans-133.9156.1166.300000110.3E67 A68 I106 I109E67-A79 PolarHBondContact N-O 2.94Å; A68-A79 PolarHBondContact N-O 2.79Å; A68-A79 PolarHBondContact O-N 2.84Å; A79-I106 HydrophobicContact CB-CB 3.86Å; A79-I106 HydrophobicContact CB-CD1 4.15Å; A79-I106 HydrophobicContact CB-CG2 3.44Å; A79-I106 VanDerWaalsContact CB-CG2 3.44Å; A79-I109 HydrophobicContact CB-CB 4.03Å; A79-I109 HydrophobicContact CB-CD1 4.24Å; A79-I109 HydrophobicContact CB-CG2 4.17Å
80G94.8Very high96.3Very high6 Ų632.8 Ų32.86%0.06216%0.164CC..  trans-156.1-174-174.800000113.8S65 E82 G83 I106S65-G80 VanDerWaalsContact O-CA 3.3Å; S65-G80 WeakPolarHBondContact O-CA 3.18Å; G80-E82 PolarHBondContact O-N 3.35Å; G80-G83 PolarHBondContact O-N 2.85Å; G80-G83 VanDerWaalsContact O-N 3.13Å; G80-I106 CarbonylContact C-O 3.56Å; G80-I106 PolarHBondContact O-N 2.81Å
81L93.4Very high96.1Very high59 Ų5935.6 Ų35.631%0.30918%0.177SC..THydrogen-bonded Turntrans-70.8-15.5-173-58.9-179.3000113.9E67 G83 P105 W107E67-L81 HydrophobicContact CG-CD2 3.64Å; E67-L81 HydrophobicContact CG-CG 3.74Å; L81-G83 PolarHBondContact O-N 3.09Å; L81-P105 HydrophobicContact CB-CB 4.45Å; L81-P105 HydrophobicContact CD2-CB 4.09Å; L81-P105 WeakPolarHBondContact O-CA 3.37Å; L81-P105 WeakPolarHBondContact O-CB 3.38Å; L81-P105 WeakPolarHBondContact O-CG 3.44Å; L81-W107 HydrophobicContact CD2-CD2 4.41Å; L81-W107 HydrophobicContact CD2-CE3 4.27Å; L81-W107 HydrophobicContact CD2-CH2 4.11Å; L81-W107 HydrophobicContact CD2-CZ2 4.25Å; L81-W107 HydrophobicContact CD2-CZ3 4.12Å
82E92.9Very high95.7Very high126 Ų12635 Ų3559%0.58918%0.175SC*.THydrogen-bonded Turntrans-72.9-9.1173.8-55.8-50.3115.100112.9G80 E84G80-E82 PolarHBondContact O-N 3.35Å; E82-E84 VanDerWaalsContact C-N 3.3Å; E82-E84 PolarHBondContact O-N 2.84Å
83G94.2Very high95.6Very high5 Ų535.7 Ų35.75%0.05218%0.179CC..SBendtrans7913.6179.800000114.5G80 L81 A101 G104G80-G83 PolarHBondContact O-N 2.85Å; G80-G83 VanDerWaalsContact O-N 3.13Å; L81-G83 PolarHBondContact O-N 3.09Å; G83-A101 PolarHBondContact O-N 3.45Å; G83-G104 WeakPolarHBondContact CA-O 3.2Å
84E95.5Very high95.6Very high58 Ų5838.1 Ų38.127%0.27117%0.17SC..EExtended strand (participates in β ladder)trans-102.3144.3177-64.2-176.217000112.2E82 S98 I99 E100E82-E84 VanDerWaalsContact C-N 3.3Å; E82-E84 PolarHBondContact O-N 2.84Å; E84-S98 WeakPolarHBondContact OE2-CB 3.45Å; E84-I99 CarbonylContact C-O 3.6Å; E84-I99 VanDerWaalsContact CA-O 3.25Å; E84-I99 WeakPolarHBondContact CA-O 3.26Å; E84-E100 HydrophobicContact CG-CG 4.25Å
85I97.9Very high95.6Very high1 Ų130.6 Ų30.61%0.00515%0.148CC..EExtended strand (participates in β ladder)trans-101.6130.4164.8-56.2171.4000107.7F77 S78 S98 I99 I106 I109 L118 A120 F130 I137F77-I85 HydrophobicContact CD1-CG2 4.28Å; S78-I85 WeakPolarHBondContact O-CA 3.46Å; I85-S98 CarbonylContact O-C 3.53Å; I85-S98 WeakPolarHBondContact O-CA 3.43Å; I85-I99 HydrophobicContact CB-CG1 4.09Å; I85-I99 PolarHBondContact N-O 3.5Å; I85-I99 PolarHBondContact O-N 2.91Å; I85-I106 HydrophobicContact CD1-CD1 4.47Å; I85-I106 HydrophobicContact CG1-CD1 3.71Å; I85-I109 HydrophobicContact CD1-CD1 4.1Å; I85-I109 HydrophobicContact CG1-CD1 4.12Å; I85-I109 HydrophobicContact CG2-CD1 3.68Å; I85-L118 HydrophobicContact CG2-CD2 4.19Å; I85-A120 HydrophobicContact CD1-CB 3.87Å; I85-F130 HydrophobicContact CD1-CD2 3.71Å; I85-F130 HydrophobicContact CD1-CE1 4.42Å; I85-F130 HydrophobicContact CD1-CE2 3.35Å; I85-F130 HydrophobicContact CD1-CG 4.39Å; I85-F130 HydrophobicContact CD1-CZ 3.76Å; I85-I137 HydrophobicContact CB-CD1 4.08Å; I85-I137 HydrophobicContact CD1-CD1 4.3Å; I85-I137 HydrophobicContact CG2-CD1 3.59Å
86T97.9Very high95.6Very high0 Ų033.5 Ų33.50%016%0.159CC..EExtended strand (participates in β ladder)trans-124.9130.8-178.8-62.10000111.7R64 F77 S78 Y88 P95 Y97 S98R64-T86 VanDerWaalsContact NH2-CG2 3.27Å; R64-T86 PolarHBondContact NH2-OG1 2.98Å; F77-T86 CarbonylContact C-O 3.58Å; F77-T86 VanDerWaalsContact CA-O 3.29Å; F77-T86 WeakPolarHBondContact CA-O 3.45Å; S78-T86 PolarHBondContact N-O 2.97Å; S78-T86 PolarHBondContact O-N 2.86Å; T86-Y88 HydrophobicContact CG2-CE1 4.38Å; T86-P95 HydrophobicContact CG2-CB 3.89Å; T86-Y97 WeakPolarHBondContact CA-O 3.25Å; T86-Y97 WeakPolarHBondContact CG2-O 2.95Å; T86-S98 WeakPolarHBondContact OG1-CB 3.2Å; T86-S98 PolarHBondContact OG1-OG 2.87Å
87E98.4Very high95.5Very high4 Ų436 Ų362%0.01917%0.169CC..EExtended strand (participates in β ladder)trans-91.1141168.3-175.1175.8161.800110.1R75 L76 F77 R96 Y97R75-E87 IonicContact CZ-OE1 3.24Å; R75-E87 IonicContact CZ-OE2 3.85Å; R75-E87 IonicContact NE-OE1 3.9Å; R75-E87 PolarHBondContact NE-OE1 3.28Å; R75-E87 IonicContact NE-OE2 3.61Å; R75-E87 PolarHBondContact NE-OE2 2.93Å; R75-E87 IonicContact NH2-OE1 2.76Å; R75-E87 PolarHBondContact NH2-OE1 2.92Å; R75-E87 IonicContact NH2-OE2 2.86Å; R75-E87 PolarHBondContact NH2-OE2 3.08Å; L76-E87 WeakPolarHBondContact O-CA 3.28Å; F77-E87 HydrophobicContact CD1-CB 3.92Å; F77-E87 HydrophobicContact CD1-CG 4.35Å; F77-E87 HydrophobicContact CE1-CB 3.69Å; F77-E87 HydrophobicContact CE1-CG 3.86Å; F77-E87 HydrophobicContact CZ-CG 4.19Å; E87-R96 HydrophobicContact CB-CB 4.45Å; E87-R96 HydrophobicContact CG-CB 4.46Å; E87-R96 WeakPolarHBondContact O-CB 3.36Å; E87-R96 PolarHBondContact O-N 3.21Å; E87-R96 IonicContact OE1-NH1 3.81Å; E87-R96 PolarHBondContact OE1-NH1 2.88Å; E87-Y97 HydrophobicContact CB-CD1 4.39Å; E87-Y97 HydrophobicContact CB-CE1 3.84Å; E87-Y97 HydrophobicContact CB-CE2 4.47Å; E87-Y97 HydrophobicContact CG-CE1 4.35Å; E87-Y97 PolarHBondContact N-O 2.98Å; E87-Y97 VanDerWaalsContact N-O 3.11Å; E87-Y97 WeakPolarHBondContact OE2-CE1 3.49Å; E87-Y97 PolarHBondContact OE2-OH 3.13Å
88Y97.6Very high95.3Very high11 Ų1138.3 Ų38.34%0.04319%0.185CC..EExtended strand (participates in β ladder)trans-102.6137.8177.7-63.1-84.8000112.8V43 I58 I66 L76 S78 T86 L90 P95V43-Y88 HydrophobicContact CG2-CE1 3.99Å; V43-Y88 HydrophobicContact CG2-CE2 4.2Å; I58-Y88 HydrophobicContact CD1-CD1 3.7Å; I58-Y88 HydrophobicContact CD1-CG 4.06Å; I58-Y88 HydrophobicContact CG2-CD1 4.24Å; I58-Y88 HydrophobicContact CG2-CE1 4.44Å; I66-Y88 VanDerWaalsContact CD1-OH 3.32Å; I66-Y88 WeakPolarHBondContact CD1-OH 3.04Å; L76-Y88 HydrophobicContact CB-CD2 4.38Å; L76-Y88 HydrophobicContact CD2-CD2 4.13Å; L76-Y88 HydrophobicContact CG-CD2 4Å; L76-Y88 PolarHBondContact O-N 3.41Å; S78-Y88 WeakPolarHBondContact CB-OH 3.21Å; S78-Y88 WeakPolarHBondContact OG-CE2 3.48Å; S78-Y88 VanDerWaalsContact OG-CZ 3.29Å; S78-Y88 PolarHBondContact OG-OH 2.93Å; T86-Y88 HydrophobicContact CG2-CE1 4.38Å; Y88-L90 PolarHBondContact O-N 3.34Å; Y88-P95 HydrophobicContact CE1-CG 4.41Å
89D95.2Very high95.2Very high28 Ų2840.3 Ų40.315%0.1520%0.195CC..EExtended strand (participates in β ladder)trans-88.699.2166.2-178.8-16.6000108.5E91 N92 L93 R94 R96D89-E91 VanDerWaalsContact C-N 3.26Å; D89-E91 PolarHBondContact O-N 2.83Å; D89-E91 PolarHBondContact OD1-N 3.04Å; D89-N92 PolarHBondContact OD1-N 2.64Å; D89-N92 PolarHBondContact OD1-ND2 3.39Å; D89-N92 WeakPolarHBondContact OD2-CB 3.42Å; D89-N92 PolarHBondContact OD2-ND2 3.09Å; D89-L93 WeakPolarHBondContact O-CA 3.42Å; D89-L93 PolarHBondContact O-N 3.49Å; D89-R94 HydrophobicContact CB-CG 4.2Å; D89-R94 PolarHBondContact N-O 2.84Å; D89-R94 PolarHBondContact O-N 2.81Å; D89-R94 IonicContact OD2-NE 3.73Å; D89-R96 HydrophobicContact CB-CB 4.08Å; D89-R96 HydrophobicContact CB-CG 4.47Å
90L94.4Very high95.1Very high31 Ų3145.1 Ų45.116%0.16222%0.217CC..THydrogen-bonded Turntrans-75.2-13-177.9-56.3-177.4000113.1I45 K56 I58 W71 L76 Y88I45-L90 HydrophobicContact CD1-CD2 4.35Å; I45-L90 HydrophobicContact CG1-CD2 4.34Å; K56-L90 HydrophobicContact CD-CB 4.39Å; K56-L90 WeakPolarHBondContact CD-O 3.39Å; K56-L90 PolarHBondContact NZ-O 3.49Å; I58-L90 HydrophobicContact CD1-CD2 3.98Å; W71-L90 HydrophobicContact CH2-CD1 3.71Å; W71-L90 HydrophobicContact CZ3-CD1 3.8Å; L76-L90 HydrophobicContact CD2-CD2 4.31Å; Y88-L90 PolarHBondContact O-N 3.34Å
91E92.4Very high95.1Very high68 Ų6845 Ų4532%0.31822%0.216SC..THydrogen-bonded Turntrans-84.1-39.4176.6-64-176.616900110.4D89 K486D89-E91 VanDerWaalsContact C-N 3.26Å; D89-E91 PolarHBondContact O-N 2.83Å; D89-E91 PolarHBondContact OD1-N 3.04Å; E91-K486 HydrophobicContact CG-CB 4.35Å; E91-K486 WeakPolarHBondContact OE2-CB 3.44Å; E91-K486 WeakPolarHBondContact OE2-CD 3.37Å
92N91.4Very high95Very high15 Ų1551 Ų518%0.0824%0.236CC..THydrogen-bonded Turntrans-101.110.9178.3-60.6-66.2000113.9D89 R94 H443 S459D89-N92 PolarHBondContact OD1-N 2.64Å; D89-N92 PolarHBondContact OD1-ND2 3.39Å; D89-N92 WeakPolarHBondContact OD2-CB 3.42Å; D89-N92 PolarHBondContact OD2-ND2 3.09Å; N92-R94 VanDerWaalsContact C-N 3.32Å; N92-R94 HydrophobicContact CB-CG 4.09Å; N92-R94 PolarHBondContact O-N 3.46Å; N92-H443 VanDerWaalsContact C-CE1 3.45Å; N92-H443 PolarHBondContact O-CE1 3.4Å; N92-S459 WeakPolarHBondContact OD1-CB 3.43Å; N92-S459 PolarHBondContact OD1-OG 2.95Å
93L94.4Very high94.9Very high26 Ų2645.2 Ų45.214%0.13621%0.21CC..THydrogen-bonded Turntrans46.949175.4-56.4-178.2000114K56 I58 D89 H443 P488K56-L93 HydrophobicContact CB-CD2 3.74Å; K56-L93 HydrophobicContact CD-CD2 3.94Å; K56-L93 HydrophobicContact CG-CD2 3.91Å; I58-L93 HydrophobicContact CG1-CB 4.3Å; I58-L93 HydrophobicContact CG1-CD2 4.42Å; D89-L93 WeakPolarHBondContact O-CA 3.42Å; D89-L93 PolarHBondContact O-N 3.49Å; L93-H443 HydrophobicContact CD1-CB 4.22Å; L93-P488 HydrophobicContact CD1-CB 3.84Å; L93-P488 HydrophobicContact CD1-CG 3.88Å; L93-P488 HydrophobicContact CD2-CG 4.08Å; L93-P488 HydrophobicContact CG-CB 4.12Å; L93-P488 HydrophobicContact CG-CG 3.93Å
94R93.8Very high95Very high106 Ų10646.7 Ų46.740%0.423%0.225SC..EExtended strand (participates in β ladder)trans-150161.2-176.965.6-178.9-178.4174.41.2112.6D89 N92 R96 V412D89-R94 HydrophobicContact CB-CG 4.2Å; D89-R94 PolarHBondContact N-O 2.84Å; D89-R94 PolarHBondContact O-N 2.81Å; D89-R94 IonicContact OD2-NE 3.73Å; N92-R94 VanDerWaalsContact C-N 3.32Å; N92-R94 HydrophobicContact CB-CG 4.09Å; N92-R94 PolarHBondContact O-N 3.46Å; R94-R96 PolarHBondContact O-N 2.97Å; R94-V412 HydrophobicContact CB-CG1 3.59Å
95P94.9Very high95Very high50 Ų5045.9 Ų45.933%0.32523%0.225SC..EExtended strand (participates in β ladder)trans-56.4129.9163.6-23.935.4000110.8T86 Y88T86-P95 HydrophobicContact CG2-CB 3.89Å; Y88-P95 HydrophobicContact CE1-CG 4.41Å
96R95.4Very high95Very high107 Ų10745.9 Ų45.940%0.40423%0.225SC..EExtended strand (participates in β ladder)trans-79.1-53.7177.4-170-175.8177.6178.9-0.7110.4E87 D89 R94 D135E87-R96 HydrophobicContact CB-CB 4.45Å; E87-R96 HydrophobicContact CG-CB 4.46Å; E87-R96 WeakPolarHBondContact O-CB 3.36Å; E87-R96 PolarHBondContact O-N 3.21Å; E87-R96 IonicContact OE1-NH1 3.81Å; E87-R96 PolarHBondContact OE1-NH1 2.88Å; D89-R96 HydrophobicContact CB-CB 4.08Å; D89-R96 HydrophobicContact CB-CG 4.47Å; R94-R96 PolarHBondContact O-N 2.97Å; R96-D135 IonicContact CZ-OD1 3.62Å; R96-D135 IonicContact NH2-OD1 2.81Å; R96-D135 PolarHBondContact NH2-OD1 2.86Å
97Y95.9Very high94.9Very high52 Ų5248.5 Ų48.520%0.20424%0.235CC..EExtended strand (participates in β ladder)trans-160.6163.6171.966.1-92.8000109.6T86 E87 I99 R136 I137T86-Y97 WeakPolarHBondContact CA-O 3.25Å; T86-Y97 WeakPolarHBondContact CG2-O 2.95Å; E87-Y97 HydrophobicContact CB-CD1 4.39Å; E87-Y97 HydrophobicContact CB-CE1 3.84Å; E87-Y97 HydrophobicContact CB-CE2 4.47Å; E87-Y97 HydrophobicContact CG-CE1 4.35Å; E87-Y97 PolarHBondContact N-O 2.98Å; E87-Y97 VanDerWaalsContact N-O 3.11Å; E87-Y97 WeakPolarHBondContact OE2-CE1 3.49Å; E87-Y97 PolarHBondContact OE2-OH 3.13Å; Y97-I99 HydrophobicContact CD2-CG2 3.92Å; Y97-I99 HydrophobicContact CE2-CG2 3.96Å; Y97-R136 HydrophobicContact CE1-CB 4.44Å; Y97-R136 VanDerWaalsContact OH-CA 3.27Å; Y97-R136 WeakPolarHBondContact OH-CA 3.41Å; Y97-I137 HydrophobicContact CE2-CG1 4.23Å; Y97-I137 PolarHBondContact OH-N 2.96Å
98S95.7Very high94.9Very high49 Ų4949.2 Ų49.234%0.34324%0.24SC..EExtended strand (participates in β ladder)trans-126.8143.1175.5-59.40000109.1E84 I85 T86E84-S98 WeakPolarHBondContact OE2-CB 3.45Å; I85-S98 CarbonylContact O-C 3.53Å; I85-S98 WeakPolarHBondContact O-CA 3.43Å; T86-S98 WeakPolarHBondContact OG1-CB 3.2Å; T86-S98 PolarHBondContact OG1-OG 2.87Å
99I96.6Very high94.9Very high42 Ų4249.1 Ų49.122%0.21524%0.24CC..EExtended strand (participates in β ladder)trans-125.2139.3172.962.3154.2000110.1E84 I85 Y97 F130 I137E84-I99 CarbonylContact C-O 3.6Å; E84-I99 VanDerWaalsContact CA-O 3.25Å; E84-I99 WeakPolarHBondContact CA-O 3.26Å; I85-I99 HydrophobicContact CB-CG1 4.09Å; I85-I99 PolarHBondContact N-O 3.5Å; I85-I99 PolarHBondContact O-N 2.91Å; Y97-I99 HydrophobicContact CD2-CG2 3.92Å; Y97-I99 HydrophobicContact CE2-CG2 3.96Å; I99-F130 HydrophobicContact CD1-CD1 3.57Å; I99-F130 HydrophobicContact CD1-CE1 3.35Å; I99-F130 HydrophobicContact CD1-CZ 4.21Å; I99-I137 HydrophobicContact CD1-CD1 3.47Å; I99-I137 VanDerWaalsContact CD1-CD1 3.47Å; I99-I137 HydrophobicContact CD1-CG1 3.57Å; I99-I137 HydrophobicContact CG1-CD1 3.84Å; I99-I137 HydrophobicContact CG1-CG1 4.09Å
100E95.3Very high95Very high103 Ų10349.2 Ų49.248%0.48124%0.242SC..EExtended strand (participates in β ladder)trans-75.6131.3171.7-69.3-175.4-163.800110E84 Y102E84-E100 HydrophobicContact CG-CG 4.25Å; E100-Y102 VanDerWaalsContact C-N 3.33Å; E100-Y102 HydrophobicContact CB-CD1 4.4Å; E100-Y102 HydrophobicContact CB-CD2 4.15Å; E100-Y102 HydrophobicContact CB-CE1 4.16Å; E100-Y102 HydrophobicContact CB-CE2 3.88Å; E100-Y102 HydrophobicContact CB-CG 4.41Å; E100-Y102 WeakPolarHBondContact O-CD2 3.45Å; E100-Y102 WeakPolarHBondContact OE2-CE1 3.24Å
101A93.3Very high95.1Very high3 Ų349 Ų493%0.02524%0.243CC..  trans-81.6-16.517300000112G83 G103 I106 K128 F130G83-A101 PolarHBondContact O-N 3.45Å; A101-G103 VanDerWaalsContact C-N 3.26Å; A101-G103 PolarHBondContact O-N 2.87Å; A101-I106 HydrophobicContact CB-CD1 3.72Å; A101-I106 HydrophobicContact CB-CG1 4.34Å; A101-K128 HydrophobicContact CB-CD 3.79Å; A101-K128 WeakPolarHBondContact O-CD 3.1Å; A101-K128 WeakPolarHBondContact O-CE 3.36Å; A101-K128 PolarHBondContact O-NZ 3.48Å; A101-F130 HydrophobicContact CB-CZ 4.02Å
102Y92.3Very high95.3Very high186 Ų18646.2 Ų46.273%0.72923%0.231SC*.SBendtrans55.836.5-175.7-56.7-80.6000113.5E100 K128E100-Y102 VanDerWaalsContact C-N 3.33Å; E100-Y102 HydrophobicContact CB-CD1 4.4Å; E100-Y102 HydrophobicContact CB-CD2 4.15Å; E100-Y102 HydrophobicContact CB-CE1 4.16Å; E100-Y102 HydrophobicContact CB-CE2 3.88Å; E100-Y102 HydrophobicContact CB-CG 4.41Å; E100-Y102 WeakPolarHBondContact O-CD2 3.45Å; E100-Y102 WeakPolarHBondContact OE2-CE1 3.24Å; Y102-K128 PolarHBondContact O-NZ 3.17Å
103G91.2Very high95.3Very high4 Ų449 Ų494%0.04125%0.252CS..SBendtrans-122.68.5177.300000113.9A101 C122 D124 K128A101-G103 VanDerWaalsContact C-N 3.26Å; A101-G103 PolarHBondContact O-N 2.87Å; G103-C122 WeakPolarHBondContact O-CB 3.35Å; G103-D124 WeakPolarHBondContact CA-OD2 3.38Å; G103-D124 WeakPolarHBondContact O-CB 3.19Å; G103-D124 PolarHBondContact O-N 3.35Å; G103-K128 VanDerWaalsContact CA-CE 3.41Å
104G94.6Very high95.2Very high37 Ų3754.9 Ų54.938%0.38128%0.279SS..SBendtrans73.8-161.5-16500000112.3G83 I106G83-G104 WeakPolarHBondContact CA-O 3.2Å; G104-I106 PolarHBondContact O-N 2.8Å
105P96.3Very high95.2Very high41 Ų4150.8 Ų50.827%0.26627%0.269SS..SBendtrans-46.4136.7177.1-28.430.9000113.4L81 C122 E123L81-P105 HydrophobicContact CB-CB 4.45Å; L81-P105 HydrophobicContact CD2-CB 4.09Å; L81-P105 WeakPolarHBondContact O-CA 3.37Å; L81-P105 WeakPolarHBondContact O-CB 3.38Å; L81-P105 WeakPolarHBondContact O-CG 3.44Å; P105-C122 CarbonylContact O-C 3.59Å; P105-C122 WeakPolarHBondContact O-CA 3.43Å; P105-E123 HydrophobicContact CB-CB 4.05Å; P105-E123 HydrophobicContact CG-CB 4.12Å; P105-E123 HydrophobicContact CG-CG 4.25Å; P105-E123 WeakPolarHBondContact O-CB 3.33Å; P105-E123 PolarHBondContact O-N 3.49Å
106I97.7Very high95.3Very high0 Ų051.8 Ų51.80%027%0.274CS..EExtended strand (participates in β ladder)trans-104.2119.7174.8-58.3162.8000108.2A79 G80 I85 A101 G104 T108 A120 G121A79-I106 HydrophobicContact CB-CB 3.86Å; A79-I106 HydrophobicContact CB-CD1 4.15Å; A79-I106 HydrophobicContact CB-CG2 3.44Å; A79-I106 VanDerWaalsContact CB-CG2 3.44Å; G80-I106 CarbonylContact C-O 3.56Å; G80-I106 PolarHBondContact O-N 2.81Å; I85-I106 HydrophobicContact CD1-CD1 4.47Å; I85-I106 HydrophobicContact CG1-CD1 3.71Å; A101-I106 HydrophobicContact CB-CD1 3.72Å; A101-I106 HydrophobicContact CB-CG1 4.34Å; G104-I106 PolarHBondContact O-N 2.8Å; I106-T108 VanDerWaalsContact CG2-O 3.31Å; I106-T108 WeakPolarHBondContact CG2-O 3.26Å; I106-A120 HydrophobicContact CD1-CB 4.49Å; I106-A120 HydrophobicContact CG2-CB 4.03Å; I106-G121 WeakPolarHBondContact CA-O 3.46Å
107W97Very high95.3Very high55 Ų5548 Ų4821%0.20826%0.262CS..EExtended strand (participates in β ladder)trans-90.4-25.4-177.7-68.995.7000112.8L81 G121 E123 I150 I151L81-W107 HydrophobicContact CD2-CD2 4.41Å; L81-W107 HydrophobicContact CD2-CE3 4.27Å; L81-W107 HydrophobicContact CD2-CH2 4.11Å; L81-W107 HydrophobicContact CD2-CZ2 4.25Å; L81-W107 HydrophobicContact CD2-CZ3 4.12Å; W107-G121 PolarHBondContact N-O 3.18Å; W107-E123 PolarHBondContact NE1-OE2 3.35Å; W107-I150 WeakPolarHBondContact CB-O 3.35Å; W107-I151 HydrophobicContact CD2-CD1 4.21Å; W107-I151 HydrophobicContact CG-CD1 4.17Å
108T97.4Very high95.4Very high20 Ų2045.6 Ų45.612%0.12325%0.252CS..EExtended strand (participates in β ladder)trans-153.8147.8-173.3-174.30000111I106 G121 I150 L153I106-T108 VanDerWaalsContact CG2-O 3.31Å; I106-T108 WeakPolarHBondContact CG2-O 3.26Å; T108-G121 PolarHBondContact O-N 2.92Å; T108-I150 HydrophobicContact CG2-CG2 4.41Å; T108-L153 HydrophobicContact CG2-CB 3.91Å; T108-L153 HydrophobicContact CG2-CD1 3.84Å; T108-L153 HydrophobicContact CG2-CG 3.55Å
109I98.1Very high95.5Very high9 Ų943.2 Ų43.25%0.04624%0.236CC..EExtended strand (participates in β ladder)trans-140.2140174.6-161.7176.5000109.3A68 C70 F77 A79 I85 L118 A119 A120A68-I109 HydrophobicContact CB-CB 4.43Å; A68-I109 HydrophobicContact CB-CG2 3.78Å; C70-I109 HydrophobicContact CB-CG2 3.82Å; F77-I109 HydrophobicContact CB-CD1 4.48Å; A79-I109 HydrophobicContact CB-CB 4.03Å; A79-I109 HydrophobicContact CB-CD1 4.24Å; A79-I109 HydrophobicContact CB-CG2 4.17Å; I85-I109 HydrophobicContact CD1-CD1 4.1Å; I85-I109 HydrophobicContact CG1-CD1 4.12Å; I85-I109 HydrophobicContact CG2-CD1 3.68Å; I109-L118 HydrophobicContact CD1-CD1 3.95Å; I109-L118 HydrophobicContact CD1-CD2 3.5Å; I109-L118 VanDerWaalsContact CD1-CD2 3.5Å; I109-L118 HydrophobicContact CD1-CG 3.71Å; I109-L118 HydrophobicContact CG1-CD1 3.84Å; I109-L118 HydrophobicContact CG1-CD2 4.2Å; I109-L118 HydrophobicContact CG1-CG 3.81Å; I109-A119 CarbonylContact C-O 3.45Å; I109-A119 VanDerWaalsContact CA-O 3.29Å; I109-A119 WeakPolarHBondContact CA-O 3.43Å; I109-A119 WeakPolarHBondContact CG1-O 3.38Å; I109-A120 HydrophobicContact CG1-CB 4.48Å
110S97.4Very high95.6Very high29 Ų2941.2 Ų41.220%0.20323%0.226CC..EExtended strand (participates in β ladder)trans-152.7144.6-179.2-169.30000111.2A119 W155S110-A119 PolarHBondContact N-O 3.32Å; S110-A119 PolarHBondContact O-N 3.18Å; S110-W155 PolarHBondContact O-NE1 3.1Å
111S97.1Very high95.8Very high26 Ų2636.3 Ų36.318%0.18220%0.203CC..EExtended strand (participates in β ladder)trans-101.6153.3177.163.40000111.7C70 W71 L117 W155C70-S111 PolarHBondContact SG-N 3.05Å; C70-S111 VanDerWaalsContact SG-N 3.38Å; C70-S111 PolarHBondContact SG-OG 3.22Å; W71-S111 PolarHBondContact O-OG 2.68Å; S111-L117 VanDerWaalsContact CA-O 3.31Å; S111-L117 WeakPolarHBondContact CA-O 3.36Å; S111-W155 VanDerWaalsContact C-CD1 3.43Å; S111-W155 VanDerWaalsContact O-CD1 3.23Å
112N95.9Very high96Very high11 Ų1136.2 Ų36.26%0.05920%0.202CC..  trans-69.1163167.570.4-13.4000111.3Q114 G115 T116 L117 W155N112-Q114 PolarHBondContact O-N 2.84Å; N112-G115 PolarHBondContact O-N 2.9Å; N112-G115 WeakPolarHBondContact OD1-CA 3.28Å; N112-G115 PolarHBondContact OD1-N 2.91Å; N112-T116 PolarHBondContact ND2-OG1 3.47Å; N112-T116 PolarHBondContact OD1-N 3.26Å; N112-L117 PolarHBondContact N-O 2.83Å; N112-L117 PolarHBondContact OD1-N 3.48Å; N112-L117 PolarHBondContact OD1-O 2.6Å; N112-W155 HydrophobicContact CB-CD2 3.88Å; N112-W155 HydrophobicContact CB-CE3 3.82Å; N112-W155 HydrophobicContact CB-CG 4.45Å; N112-W155 HydrophobicContact CB-CH2 3.99Å; N112-W155 HydrophobicContact CB-CZ2 4.12Å; N112-W155 HydrophobicContact CB-CZ3 3.89Å
113S91.6Very high96.1Very high74 Ų7429.7 Ų29.752%0.51718%0.178SC..THydrogen-bonded Turntrans-59.2-30.7-179.154.30000113.8G115 P157S113-G115 VanDerWaalsContact C-N 3.32Å; S113-P157 WeakPolarHBondContact CB-O 3.33Å; S113-P157 PolarHBondContact OG-O 3.15Å
114Q92.6Very high96.3Very high149 Ų14931.6 Ų31.670%0.69619%0.187SC*.THydrogen-bonded Turntrans-79.3-13.1177.7-57.6-56.9-29.200113.4N112 T116N112-Q114 PolarHBondContact O-N 2.84Å; Q114-T116 HydrophobicContact CB-CG2 4.12Å; Q114-T116 PolarHBondContact O-N 3.32Å
115G93.7Very high96.3Very high19 Ų1929.8 Ų29.820%0.19617%0.169CC..SBendtrans67.321-176.600000114.5V72 N112 S113V72-G115 WeakPolarHBondContact CG1-O 3.43Å; N112-G115 PolarHBondContact O-N 2.9Å; N112-G115 WeakPolarHBondContact OD1-CA 3.28Å; N112-G115 PolarHBondContact OD1-N 2.91Å; S113-G115 VanDerWaalsContact C-N 3.32Å
116T95.6Very high96.3Very high72 Ų7228.3 Ų28.344%0.44216%0.159SC..SBendtrans-93.6-24.9179.256.60000112.6N112 Q114 V132N112-T116 PolarHBondContact ND2-OG1 3.47Å; N112-T116 PolarHBondContact OD1-N 3.26Å; Q114-T116 HydrophobicContact CB-CG2 4.12Å; Q114-T116 PolarHBondContact O-N 3.32Å; T116-V132 PolarHBondContact O-N 3.22Å
117L97.1Very high96.3Very high28 Ų2828.4 Ų28.415%0.14716%0.16CC..EExtended strand (participates in β ladder)trans-129.1142.1-176.8-63177.7000111.3S111 N112 M129 F130 E131 W155S111-L117 VanDerWaalsContact CA-O 3.31Å; S111-L117 WeakPolarHBondContact CA-O 3.36Å; N112-L117 PolarHBondContact N-O 2.83Å; N112-L117 PolarHBondContact OD1-N 3.48Å; N112-L117 PolarHBondContact OD1-O 2.6Å; L117-M129 HydrophobicContact CB-CE 4.42Å; L117-M129 HydrophobicContact CD1-CE 4.36Å; L117-F130 CarbonylContact C-O 3.48Å; L117-F130 WeakPolarHBondContact CA-O 3.25Å; L117-E131 HydrophobicContact CD2-CB 4.49Å; L117-W155 HydrophobicContact CB-CH2 3.78Å; L117-W155 HydrophobicContact CB-CZ2 4Å; L117-W155 HydrophobicContact CD1-CH2 3.96Å
118L97.8Very high96.3Very high0 Ų026.4 Ų26.40%015%0.153CC..EExtended strand (participates in β ladder)trans-121.6126.6175.5-168.769.8000109C70 V72 F77 I85 I109 M129 F130 V132 I137C70-L118 HydrophobicContact CB-CD1 4.38Å; V72-L118 HydrophobicContact CG2-CD1 4.22Å; F77-L118 HydrophobicContact CB-CD2 4.44Å; F77-L118 HydrophobicContact CD1-CD2 4.23Å; F77-L118 HydrophobicContact CG-CD2 4.16Å; I85-L118 HydrophobicContact CG2-CD2 4.19Å; I109-L118 HydrophobicContact CD1-CD1 3.95Å; I109-L118 HydrophobicContact CD1-CD2 3.5Å; I109-L118 VanDerWaalsContact CD1-CD2 3.5Å; I109-L118 HydrophobicContact CD1-CG 3.71Å; I109-L118 HydrophobicContact CG1-CD1 3.84Å; I109-L118 HydrophobicContact CG1-CD2 4.2Å; I109-L118 HydrophobicContact CG1-CG 3.81Å; L118-M129 CarbonylContact O-C 3.59Å; L118-M129 WeakPolarHBondContact O-CA 3.48Å; L118-F130 HydrophobicContact CB-CB 4.32Å; L118-F130 PolarHBondContact N-O 3.21Å; L118-F130 PolarHBondContact O-N 3.44Å; L118-V132 HydrophobicContact CB-CG2 4.08Å; L118-I137 HydrophobicContact CD2-CD1 4.08Å
119A98.1Very high96.3Very high0 Ų025.5 Ų25.50%015%0.147CC..EExtended strand (participates in β ladder)trans-107.5132.4178.200000110.2I109 S110 V127 K128 M129 L153 W155 I162I109-A119 CarbonylContact C-O 3.45Å; I109-A119 VanDerWaalsContact CA-O 3.29Å; I109-A119 WeakPolarHBondContact CA-O 3.43Å; I109-A119 WeakPolarHBondContact CG1-O 3.38Å; S110-A119 PolarHBondContact N-O 3.32Å; S110-A119 PolarHBondContact O-N 3.18Å; A119-V127 HydrophobicContact CB-CG1 4Å; A119-K128 CarbonylContact C-O 3.55Å; A119-K128 WeakPolarHBondContact CA-O 3.25Å; A119-M129 HydrophobicContact CB-CE 4.29Å; A119-M129 HydrophobicContact CB-SD 3.69Å; A119-L153 HydrophobicContact CB-CD1 4.12Å; A119-W155 HydrophobicContact CB-CZ2 3.8Å; A119-I162 HydrophobicContact CB-CD1 4.13Å
120A98.3Very high96.3Very high0 Ų025.2 Ų25.20%015%0.145CC..EExtended strand (participates in β ladder)trans-119.2122.3177.300000110.9I85 I106 I109 V127 K128 F130I85-A120 HydrophobicContact CD1-CB 3.87Å; I106-A120 HydrophobicContact CD1-CB 4.49Å; I106-A120 HydrophobicContact CG2-CB 4.03Å; I109-A120 HydrophobicContact CG1-CB 4.48Å; A120-V127 WeakPolarHBondContact O-CA 3.33Å; A120-K128 HydrophobicContact CB-CB 4.5Å; A120-K128 PolarHBondContact N-O 3.35Å; A120-K128 PolarHBondContact O-N 2.82Å; A120-F130 HydrophobicContact CB-CE2 4.18Å
121G97.9Very high96.3Very high0 Ų027.8 Ų27.80%015%0.154CC..EExtended strand (participates in β ladder)trans-88.8116178.900000111.1I106 W107 T108I106-G121 WeakPolarHBondContact CA-O 3.46Å; W107-G121 PolarHBondContact N-O 3.18Å; T108-G121 PolarHBondContact O-N 2.92Å
122C97.4Very high96.3Very high0 Ų027.7 Ų27.70%015%0.152CC..EExtended strand (participates in β ladder)trans-105.6158.6-169.5-59.60000113.4G103 P105 D124 G125 T126 I150G103-C122 WeakPolarHBondContact O-CB 3.35Å; P105-C122 CarbonylContact O-C 3.59Å; P105-C122 WeakPolarHBondContact O-CA 3.43Å; C122-D124 VanDerWaalsContact C-N 3.29Å; C122-D124 WeakPolarHBondContact CB-OD1 3.33Å; C122-D124 PolarHBondContact O-N 3.04Å; C122-G125 PolarHBondContact O-N 3.19Å; C122-T126 WeakPolarHBondContact CB-O 3.03Å; C122-T126 PolarHBondContact N-O 2.91Å; C122-I150 PolarHBondContact O-N 3.39Å
123E96.1Very high96.4Very high49 Ų4929.7 Ų29.723%0.22916%0.163CC..THydrogen-bonded Turntrans-57.7-37.117417867.9-161.600113.1P105 W107 G125 R149P105-E123 HydrophobicContact CB-CB 4.05Å; P105-E123 HydrophobicContact CG-CB 4.12Å; P105-E123 HydrophobicContact CG-CG 4.25Å; P105-E123 WeakPolarHBondContact O-CB 3.33Å; P105-E123 PolarHBondContact O-N 3.49Å; W107-E123 PolarHBondContact NE1-OE2 3.35Å; E123-G125 PolarHBondContact O-N 3.11Å; E123-G125 VanDerWaalsContact O-N 3.15Å; E123-R149 WeakPolarHBondContact OE1-CD 3.43Å; E123-R149 IonicContact OE1-CZ 2.67Å; E123-R149 IonicContact OE1-NE 3.49Å; E123-R149 PolarHBondContact OE1-NE 3.29Å; E123-R149 IonicContact OE1-NH2 2.84Å; E123-R149 PolarHBondContact OE1-NH2 3.05Å; E123-R149 WeakPolarHBondContact OE2-CD 3.36Å; E123-R149 VanDerWaalsContact OE2-CG 3.28Å; E123-R149 WeakPolarHBondContact OE2-CG 3.37Å; E123-R149 IonicContact OE2-CZ 3.08Å; E123-R149 IonicContact OE2-NE 3.58Å; E123-R149 PolarHBondContact OE2-NE 2.86Å; E123-R149 IonicContact OE2-NH2 3.57Å
124D95.2Very high96.4Very high44 Ų4434.3 Ų34.324%0.23518%0.176CC..THydrogen-bonded Turntrans-73.4-0.3-177.674.2-8.6000115.1G103 C122 T126 R145G103-D124 WeakPolarHBondContact CA-OD2 3.38Å; G103-D124 WeakPolarHBondContact O-CB 3.19Å; G103-D124 PolarHBondContact O-N 3.35Å; C122-D124 VanDerWaalsContact C-N 3.29Å; C122-D124 WeakPolarHBondContact CB-OD1 3.33Å; C122-D124 PolarHBondContact O-N 3.04Å; D124-T126 WeakPolarHBondContact OD1-CB 3.46Å; D124-T126 WeakPolarHBondContact OD1-CG2 3.44Å; D124-T126 PolarHBondContact OD1-N 3.39Å; D124-T126 PolarHBondContact OD1-OG1 2.79Å; D124-T126 PolarHBondContact OD2-OG1 3.31Å; D124-R145 PolarHBondContact O-NE 3.19Å; D124-R145 PolarHBondContact O-NH2 3.19Å
125G94.5Very high96.4Very high0 Ų032 Ų320%017%0.169CC..SBendtrans83.612.2-179.100000114.9C122 E123 Q146 G148C122-G125 PolarHBondContact O-N 3.19Å; E123-G125 PolarHBondContact O-N 3.11Å; E123-G125 VanDerWaalsContact O-N 3.15Å; G125-Q146 WeakPolarHBondContact O-CB 3.18Å; G125-Q146 PolarHBondContact O-N 2.76Å; G125-G148 WeakPolarHBondContact CA-O 3.19Å
126T95.9Very high96.5Very high10 Ų1037.9 Ų37.96%0.06119%0.185CC..  trans-94.2149.417266.10000111.5C122 D124 K128 R145C122-T126 WeakPolarHBondContact CB-O 3.03Å; C122-T126 PolarHBondContact N-O 2.91Å; D124-T126 WeakPolarHBondContact OD1-CB 3.46Å; D124-T126 WeakPolarHBondContact OD1-CG2 3.44Å; D124-T126 PolarHBondContact OD1-N 3.39Å; D124-T126 PolarHBondContact OD1-OG1 2.79Å; D124-T126 PolarHBondContact OD2-OG1 3.31Å; T126-K128 WeakPolarHBondContact OG1-CE 3.47Å; T126-R145 HydrophobicContact CG2-CB 4.04Å; T126-R145 HydrophobicContact CG2-CG 3.87Å
127V97.8Very high96.6Very high1 Ų134.8 Ų34.81%0.00617%0.165CC..EExtended strand (participates in β ladder)trans-104120.5161.2179.90000106.5A119 A120 M129 L143 I150 L153A119-V127 HydrophobicContact CB-CG1 4Å; A120-V127 WeakPolarHBondContact O-CA 3.33Å; V127-M129 HydrophobicContact CG1-SD 4.1Å; V127-L143 HydrophobicContact CB-CB 4.1Å; V127-L143 HydrophobicContact CB-CD1 3.59Å; V127-L143 HydrophobicContact CB-CG 3.82Å; V127-L143 HydrophobicContact CG1-CD1 3.64Å; V127-L143 HydrophobicContact CG1-CG 4.1Å; V127-L143 HydrophobicContact CG2-CD1 4.21Å; V127-L143 PolarHBondContact O-N 3.21Å; V127-I150 HydrophobicContact CG2-CD1 4.31Å; V127-I150 HydrophobicContact CG2-CG1 3.95Å; V127-I150 HydrophobicContact CG2-CG2 4.17Å; V127-L153 HydrophobicContact CG1-CD1 3.96Å; V127-L153 HydrophobicContact CG1-CD2 4.27Å; V127-L153 HydrophobicContact CG2-CD2 3.86Å
128K97.3Very high96.5Very high14 Ų1437.5 Ų37.56%0.06118%0.177CC..EExtended strand (participates in β ladder)trans-100.8129.2-176.8-64.5-176.2174-88.60110A101 Y102 G103 A119 A120 T126 F130 F139 N142A101-K128 HydrophobicContact CB-CD 3.79Å; A101-K128 WeakPolarHBondContact O-CD 3.1Å; A101-K128 WeakPolarHBondContact O-CE 3.36Å; A101-K128 PolarHBondContact O-NZ 3.48Å; Y102-K128 PolarHBondContact O-NZ 3.17Å; G103-K128 VanDerWaalsContact CA-CE 3.41Å; A119-K128 CarbonylContact C-O 3.55Å; A119-K128 WeakPolarHBondContact CA-O 3.25Å; A120-K128 HydrophobicContact CB-CB 4.5Å; A120-K128 PolarHBondContact N-O 3.35Å; A120-K128 PolarHBondContact O-N 2.82Å; T126-K128 WeakPolarHBondContact OG1-CE 3.47Å; K128-F130 HydrophobicContact CB-CE2 3.69Å; K128-F130 HydrophobicContact CB-CZ 4.2Å; K128-F139 HydrophobicContact CB-CE2 4.46Å; K128-N142 WeakPolarHBondContact CG-OD1 3.49Å; K128-N142 PolarHBondContact NZ-OD1 2.73Å
129M97.7Very high96.5Very high1 Ų142 Ų421%0.00520%0.197CC..EExtended strand (participates in β ladder)trans-103.8132.3-176.3-55.6-59.3-67.100109.7L117 L118 A119 V127 Q140 T141 L143 W155 I162L117-M129 HydrophobicContact CB-CE 4.42Å; L117-M129 HydrophobicContact CD1-CE 4.36Å; L118-M129 CarbonylContact O-C 3.59Å; L118-M129 WeakPolarHBondContact O-CA 3.48Å; A119-M129 HydrophobicContact CB-CE 4.29Å; A119-M129 HydrophobicContact CB-SD 3.69Å; V127-M129 HydrophobicContact CG1-SD 4.1Å; M129-Q140 HydrophobicContact CB-CB 4.48Å; M129-Q140 PolarHBondContact O-N 3.29Å; M129-T141 HydrophobicContact CB-CG2 3.88Å; M129-T141 WeakPolarHBondContact CB-O 3.32Å; M129-T141 HydrophobicContact CG-CG2 3.89Å; M129-T141 PolarHBondContact N-O 3.05Å; M129-T141 PolarHBondContact O-N 3.15Å; M129-L143 HydrophobicContact CG-CD2 3.81Å; M129-L143 HydrophobicContact CG-CG 4.2Å; M129-L143 HydrophobicContact SD-CD1 4.34Å; M129-L143 HydrophobicContact SD-CD2 4.17Å; M129-L143 HydrophobicContact SD-CG 4.27Å; M129-W155 HydrophobicContact CE-CH2 3.16Å; M129-W155 HydrophobicContact CE-CZ2 3.37Å; M129-W155 HydrophobicContact CE-CZ3 4.25Å; M129-W155 HydrophobicContact SD-CZ2 4.44Å; M129-I162 HydrophobicContact CE-CD1 3.88Å; M129-I162 HydrophobicContact SD-CD1 3.9Å
130F97.9Very high96.4Very high2 Ų246.7 Ų46.71%0.00922%0.219CC..EExtended strand (participates in β ladder)trans-124.8131.3176.9-60-96.5000109.8I85 I99 A101 L117 L118 A120 K128 I137 Q138 F139I85-F130 HydrophobicContact CD1-CD2 3.71Å; I85-F130 HydrophobicContact CD1-CE1 4.42Å; I85-F130 HydrophobicContact CD1-CE2 3.35Å; I85-F130 HydrophobicContact CD1-CG 4.39Å; I85-F130 HydrophobicContact CD1-CZ 3.76Å; I99-F130 HydrophobicContact CD1-CD1 3.57Å; I99-F130 HydrophobicContact CD1-CE1 3.35Å; I99-F130 HydrophobicContact CD1-CZ 4.21Å; A101-F130 HydrophobicContact CB-CZ 4.02Å; L117-F130 CarbonylContact C-O 3.48Å; L117-F130 WeakPolarHBondContact CA-O 3.25Å; L118-F130 HydrophobicContact CB-CB 4.32Å; L118-F130 PolarHBondContact N-O 3.21Å; L118-F130 PolarHBondContact O-N 3.44Å; A120-F130 HydrophobicContact CB-CE2 4.18Å; K128-F130 HydrophobicContact CB-CE2 3.69Å; K128-F130 HydrophobicContact CB-CZ 4.2Å; F130-I137 HydrophobicContact CB-CB 4.26Å; F130-I137 HydrophobicContact CB-CD1 4.49Å; F130-I137 HydrophobicContact CD1-CD1 4.39Å; F130-I137 HydrophobicContact CG-CD1 4.42Å; F130-Q138 CarbonylContact C-O 3.59Å; F130-Q138 WeakPolarHBondContact CA-O 3.39Å; F130-F139 HydrophobicContact CD1-CB 4.06Å; F130-F139 HydrophobicContact CE1-CB 3.86Å; F130-F139 HydrophobicContact CE1-CD2 4.08Å; F130-F139 HydrophobicContact CE1-CG 4.49Å; F130-F139 HydrophobicContact CZ-CD2 4.2Å
131E97.3Very high96.2Very high84 Ų8449.5 Ų49.539%0.39324%0.236SC..EExtended strand (participates in β ladder)trans-75.3134.3168.1-173.9178.3-167.100109.7L117 L133 I137 Q138L117-E131 HydrophobicContact CD2-CB 4.49Å; E131-L133 HydrophobicContact CG-CD2 3.91Å; E131-L133 HydrophobicContact CG-CG 4.43Å; E131-I137 CarbonylContact O-C 3.55Å; E131-I137 VanDerWaalsContact O-CA 3.28Å; E131-I137 WeakPolarHBondContact O-CA 3.3Å; E131-Q138 PolarHBondContact N-O 3.42Å; E131-Q138 PolarHBondContact O-N 3.03Å
132V97.3Very high96.1Very high23 Ų2352.9 Ų52.914%0.13925%0.254CS..EExtended strand (participates in β ladder)trans-94.799.4178.4-174.70000109.2V72 T116 L118 I137V72-V132 HydrophobicContact CG1-CG1 3.98Å; V72-V132 HydrophobicContact CG1-CG2 4.37Å; T116-V132 PolarHBondContact O-N 3.22Å; L118-V132 HydrophobicContact CB-CG2 4.08Å; V132-I137 HydrophobicContact CG1-CG2 4.39Å; V132-I137 HydrophobicContact CG2-CG2 4.16Å
133L96.8Very high96Very high53 Ų5353 Ų5328%0.27726%0.255SS..  trans-90.2169.2174.6-53.5173.7000110.3R75 E131 D135 R136 Q138R75-L133 PolarHBondContact NH1-O 2.84Å; E131-L133 HydrophobicContact CG-CD2 3.91Å; E131-L133 HydrophobicContact CG-CG 4.43Å; L133-D135 PolarHBondContact O-N 2.9Å; L133-R136 CarbonylContact C-O 3.59Å; L133-R136 WeakPolarHBondContact CA-O 3.35Å; L133-R136 WeakPolarHBondContact CB-O 3.34Å; L133-R136 HydrophobicContact CD1-CG 4.34Å; L133-R136 PolarHBondContact N-O 3.44Å; L133-R136 VanDerWaalsContact O-O 3.05Å; L133-Q138 HydrophobicContact CD1-CB 4.07Å
134E92.3Very high95.8Very high172 Ų17252.8 Ų52.880%0.80426%0.259SS*.SBendtrans-52.3-48.6-176.7-172.5173.7-175.500113.4
135D92.1Very high95.7Very high101 Ų10159.1 Ų59.154%0.5428%0.28SS..SBendtrans-105.3-13.8-173.7-82-43.8000115.5R96 L133R96-D135 IonicContact CZ-OD1 3.62Å; R96-D135 IonicContact NH2-OD1 2.81Å; R96-D135 PolarHBondContact NH2-OD1 2.86Å; L133-D135 PolarHBondContact O-N 2.9Å
136R95.3Very high95.6Very high141 Ų14160.1 Ų60.153%0.53228%0.284SS..  trans-153.8168-175.569.3-176.7-172.2-141.91.5112.1Y97 L133Y97-R136 HydrophobicContact CE1-CB 4.44Å; Y97-R136 VanDerWaalsContact OH-CA 3.27Å; Y97-R136 WeakPolarHBondContact OH-CA 3.41Å; L133-R136 CarbonylContact C-O 3.59Å; L133-R136 WeakPolarHBondContact CA-O 3.35Å; L133-R136 WeakPolarHBondContact CB-O 3.34Å; L133-R136 HydrophobicContact CD1-CG 4.34Å; L133-R136 PolarHBondContact N-O 3.44Å; L133-R136 VanDerWaalsContact O-O 3.05Å
137I97.6Very high95.4Very high7 Ų769.7 Ų69.74%0.03633%0.325CS..EExtended strand (participates in β ladder)trans-99.4147.4162.159.8171.1000109.6F77 I85 Y97 I99 L118 F130 E131 V132F77-I137 HydrophobicContact CD1-CD1 4.5Å; F77-I137 HydrophobicContact CD1-CG2 4.47Å; F77-I137 HydrophobicContact CE1-CD1 4.42Å; F77-I137 HydrophobicContact CE1-CG2 3.56Å; F77-I137 HydrophobicContact CZ-CG2 3.8Å; I85-I137 HydrophobicContact CB-CD1 4.08Å; I85-I137 HydrophobicContact CD1-CD1 4.3Å; I85-I137 HydrophobicContact CG2-CD1 3.59Å; Y97-I137 HydrophobicContact CE2-CG1 4.23Å; Y97-I137 PolarHBondContact OH-N 2.96Å; I99-I137 HydrophobicContact CD1-CD1 3.47Å; I99-I137 VanDerWaalsContact CD1-CD1 3.47Å; I99-I137 HydrophobicContact CD1-CG1 3.57Å; I99-I137 HydrophobicContact CG1-CD1 3.84Å; I99-I137 HydrophobicContact CG1-CG1 4.09Å; L118-I137 HydrophobicContact CD2-CD1 4.08Å; F130-I137 HydrophobicContact CB-CB 4.26Å; F130-I137 HydrophobicContact CB-CD1 4.49Å; F130-I137 HydrophobicContact CD1-CD1 4.39Å; F130-I137 HydrophobicContact CG-CD1 4.42Å; E131-I137 CarbonylContact O-C 3.55Å; E131-I137 VanDerWaalsContact O-CA 3.28Å; E131-I137 WeakPolarHBondContact O-CA 3.3Å; V132-I137 HydrophobicContact CG1-CG2 4.39Å; V132-I137 HydrophobicContact CG2-CG2 4.16Å
138Q96.7Very high95Very high85 Ų8571.4 Ų71.440%0.39734%0.343SS..EExtended strand (participates in β ladder)trans-129.1131.8-178.9178.6168.2-32.100110F130 E131 L133 Q140F130-Q138 CarbonylContact C-O 3.59Å; F130-Q138 WeakPolarHBondContact CA-O 3.39Å; E131-Q138 PolarHBondContact N-O 3.42Å; E131-Q138 PolarHBondContact O-N 3.03Å; L133-Q138 HydrophobicContact CD1-CB 4.07Å; Q138-Q140 PolarHBondContact O-N 3.06Å
139F97.4Very high94.9Very high94 Ų9476.5 Ų76.541%0.41236%0.361SS..EExtended strand (participates in β ladder)trans-59.3129.8175.1175-97.6000110.3K128 F130 T141 N142K128-F139 HydrophobicContact CB-CE2 4.46Å; F130-F139 HydrophobicContact CD1-CB 4.06Å; F130-F139 HydrophobicContact CE1-CB 3.86Å; F130-F139 HydrophobicContact CE1-CD2 4.08Å; F130-F139 HydrophobicContact CE1-CG 4.49Å; F130-F139 HydrophobicContact CZ-CD2 4.2Å; F139-T141 WeakPolarHBondContact CE2-O 3.39Å; F139-N142 WeakPolarHBondContact CE2-OD1 3.31Å; F139-N142 WeakPolarHBondContact CZ-OD1 3.38Å
140Q95.1Very high94.9Very high100 Ų10076.4 Ų76.447%0.46736%0.361SS..EExtended strand (participates in β ladder)trans-108.5-62.1-178.9-172.1-172.426.300110.9M129 Q138M129-Q140 HydrophobicContact CB-CB 4.48Å; M129-Q140 PolarHBondContact O-N 3.29Å; Q138-Q140 PolarHBondContact O-N 3.06Å
141T95.1Very high94.9Very high58 Ų5877.3 Ų77.336%0.35637%0.366SS..EExtended strand (participates in β ladder)trans-156.8165.6-175-168.60000112.1M129 F139M129-T141 HydrophobicContact CB-CG2 3.88Å; M129-T141 WeakPolarHBondContact CB-O 3.32Å; M129-T141 HydrophobicContact CG-CG2 3.89Å; M129-T141 PolarHBondContact N-O 3.05Å; M129-T141 PolarHBondContact O-N 3.15Å; F139-T141 WeakPolarHBondContact CE2-O 3.39Å
142N94.9Very high94.9Very high71 Ų7173.6 Ų73.638%0.3835%0.349SS..EExtended strand (participates in β ladder)trans-104.1138166.2-56.9-59.8000108.6K128 F139K128-N142 WeakPolarHBondContact CG-OD1 3.49Å; K128-N142 PolarHBondContact NZ-OD1 2.73Å; F139-N142 WeakPolarHBondContact CE2-OD1 3.31Å; F139-N142 WeakPolarHBondContact CZ-OD1 3.38Å
143L95.4Very high94.9Very high3 Ų373.1 Ų73.12%0.01635%0.346CS..PPolyproline II helixtrans-72.3160.1162.9-45.8-175.6000109.5V127 M129 R145 I162 F173V127-L143 HydrophobicContact CB-CB 4.1Å; V127-L143 HydrophobicContact CB-CD1 3.59Å; V127-L143 HydrophobicContact CB-CG 3.82Å; V127-L143 HydrophobicContact CG1-CD1 3.64Å; V127-L143 HydrophobicContact CG1-CG 4.1Å; V127-L143 HydrophobicContact CG2-CD1 4.21Å; V127-L143 PolarHBondContact O-N 3.21Å; M129-L143 HydrophobicContact CG-CD2 3.81Å; M129-L143 HydrophobicContact CG-CG 4.2Å; M129-L143 HydrophobicContact SD-CD1 4.34Å; M129-L143 HydrophobicContact SD-CD2 4.17Å; M129-L143 HydrophobicContact SD-CG 4.27Å; L143-R145 PolarHBondContact O-N 2.94Å; L143-I162 HydrophobicContact CD1-CD1 4.09Å; L143-F173 HydrophobicContact CB-CD1 3.96Å; L143-F173 HydrophobicContact CB-CE1 4.29Å; L143-F173 HydrophobicContact CB-CG 4.37Å; L143-F173 HydrophobicContact CD1-CB 3.7Å; L143-F173 HydrophobicContact CD1-CD1 4.26Å; L143-F173 HydrophobicContact CD1-CD2 4.21Å; L143-F173 HydrophobicContact CD1-CG 3.81Å
144S92.3Very high95Very high45 Ų4571.6 Ų71.632%0.31534%0.339SS..PPolyproline II helixtrans-52127.9-178.155.20000111.7Q146 F173 G178 A180S144-Q146 PolarHBondContact O-NE2 3.04Å; S144-F173 WeakPolarHBondContact OG-CE1 3.39Å; S144-G178 WeakPolarHBondContact CB-O 3.43Å; S144-G178 PolarHBondContact N-O 3.36Å; S144-G178 PolarHBondContact OG-O 2.73Å; S144-A180 PolarHBondContact OG-N 3Å
145R93.5Very high95.3Very high177 Ų17764.1 Ų64.167%0.66830%0.304SS*.PPolyproline II helixtrans-64.6138-173.7-175.2175.2-174.5-175.82.8111.9D124 T126 L143D124-R145 PolarHBondContact O-NE 3.19Å; D124-R145 PolarHBondContact O-NH2 3.19Å; T126-R145 HydrophobicContact CG2-CB 4.04Å; T126-R145 HydrophobicContact CG2-CG 3.87Å; L143-R145 PolarHBondContact O-N 2.94Å
146Q92.9Very high95.5Very high21 Ų2159.8 Ų59.810%0.09828%0.28CS..  trans-108.3158.4178.5-55.4-49.8-4100113.1G125 S144 G148 I150 M166 K171 F173G125-Q146 WeakPolarHBondContact O-CB 3.18Å; G125-Q146 PolarHBondContact O-N 2.76Å; S144-Q146 PolarHBondContact O-NE2 3.04Å; Q146-G148 PolarHBondContact O-N 3.35Å; Q146-I150 HydrophobicContact CB-CD1 4.4Å; Q146-I150 HydrophobicContact CG-CD1 4.38Å; Q146-M166 HydrophobicContact CB-CE 4.27Å; Q146-M166 HydrophobicContact CB-SD 3.54Å; Q146-M166 VanDerWaalsContact CB-SD 3.54Å; Q146-M166 HydrophobicContact CG-CE 4.43Å; Q146-M166 HydrophobicContact CG-SD 3.81Å; Q146-K171 HydrophobicContact CG-CD 3.99Å; Q146-F173 HydrophobicContact CG-CE1 4.4Å; Q146-F173 HydrophobicContact CG-CZ 3.67Å
147K89.8Confident95.5Very high211 Ų21155 Ų5592%0.91727%0.267SS*.SBendtrans-86.196.6173.6-173.2-179.8178.4-178.20108.8
148G90.3Very high95.4Very high36 Ų3658.2 Ų58.237%0.37129%0.291SS..SBendtrans117.3167179.400000112.4G125 Q146G125-G148 WeakPolarHBondContact CA-O 3.19Å; Q146-G148 PolarHBondContact O-N 3.35Å
149R95.1Very high95.3Very high121 Ų12154.7 Ų54.746%0.45728%0.277SS..  trans-67.3142.8-174-52.6168-179.3-165.1-17.7111.3E123 I151E123-R149 WeakPolarHBondContact OE1-CD 3.43Å; E123-R149 IonicContact OE1-CZ 2.67Å; E123-R149 IonicContact OE1-NE 3.49Å; E123-R149 PolarHBondContact OE1-NE 3.29Å; E123-R149 IonicContact OE1-NH2 2.84Å; E123-R149 PolarHBondContact OE1-NH2 3.05Å; E123-R149 WeakPolarHBondContact OE2-CD 3.36Å; E123-R149 VanDerWaalsContact OE2-CG 3.28Å; E123-R149 WeakPolarHBondContact OE2-CG 3.37Å; E123-R149 IonicContact OE2-CZ 3.08Å; E123-R149 IonicContact OE2-NE 3.58Å; E123-R149 PolarHBondContact OE2-NE 2.86Å; E123-R149 IonicContact OE2-NH2 3.57Å; R149-I151 HydrophobicContact CB-CD1 3.81Å; R149-I151 HydrophobicContact CB-CG1 4.43Å
150I97.8Very high95.2Very high0 Ų052 Ų520%027%0.273CS..  trans-85.4114.3165.2-53-54.8000108.1W107 T108 C122 V127 Q146 L153 A164 M166W107-I150 WeakPolarHBondContact CB-O 3.35Å; T108-I150 HydrophobicContact CG2-CG2 4.41Å; C122-I150 PolarHBondContact O-N 3.39Å; V127-I150 HydrophobicContact CG2-CD1 4.31Å; V127-I150 HydrophobicContact CG2-CG1 3.95Å; V127-I150 HydrophobicContact CG2-CG2 4.17Å; Q146-I150 HydrophobicContact CB-CD1 4.4Å; Q146-I150 HydrophobicContact CG-CD1 4.38Å; I150-L153 HydrophobicContact CG2-CD1 4.47Å; I150-L153 HydrophobicContact CG2-CD2 3.74Å; I150-L153 HydrophobicContact CG2-CG 3.9Å; I150-A164 HydrophobicContact CD1-CB 4.4Å; I150-A164 HydrophobicContact CG2-CB 4.17Å; I150-M166 HydrophobicContact CD1-CG 3.76Å; I150-M166 HydrophobicContact CD1-SD 3.54Å; I150-M166 VanDerWaalsContact CD1-SD 3.54Å
151I97.5Very high95.3Very high20 Ų2048.8 Ų48.810%0.10326%0.258CS..  trans-97.5-38.2-173.4-59.3-61.6000111.8W107 R149 G165 V199 W201W107-I151 HydrophobicContact CD2-CD1 4.21Å; W107-I151 HydrophobicContact CG-CD1 4.17Å; R149-I151 HydrophobicContact CB-CD1 3.81Å; R149-I151 HydrophobicContact CB-CG1 4.43Å; I151-G165 PolarHBondContact N-O 3.41Å; I151-V199 HydrophobicContact CG1-CG1 4.11Å; I151-V199 HydrophobicContact CG2-CG1 4.15Å; I151-W201 HydrophobicContact CG2-CE3 3.66Å; I151-W201 HydrophobicContact CG2-CZ3 4.07Å
152S97.8Very high95.5Very high6 Ų646 Ų464%0.04224%0.241CC..EExtended strand (participates in β ladder)trans-139.2148-179.653.90000111.4A164 G165 V200 W201S152-A164 CarbonylContact O-C 3.48Å; S152-A164 WeakPolarHBondContact O-CA 3.42Å; S152-G165 PolarHBondContact N-O 2.95Å; S152-G165 PolarHBondContact O-N 3.05Å; S152-G165 WeakPolarHBondContact OG-CA 3.4Å; S152-V200 PolarHBondContact OG-O 2.98Å; S152-V200 VanDerWaalsContact OG-O 3.13Å; S152-W201 WeakPolarHBondContact CB-O 3.21Å
153L98Very high95.6Very high13 Ų1342.7 Ų42.77%0.06822%0.223CC..EExtended strand (participates in β ladder)trans-133.7141.9179.2-74.3178.1000110.2T108 A119 V127 I150 I162 A163 A164T108-L153 HydrophobicContact CG2-CB 3.91Å; T108-L153 HydrophobicContact CG2-CD1 3.84Å; T108-L153 HydrophobicContact CG2-CG 3.55Å; A119-L153 HydrophobicContact CB-CD1 4.12Å; V127-L153 HydrophobicContact CG1-CD1 3.96Å; V127-L153 HydrophobicContact CG1-CD2 4.27Å; V127-L153 HydrophobicContact CG2-CD2 3.86Å; I150-L153 HydrophobicContact CG2-CD1 4.47Å; I150-L153 HydrophobicContact CG2-CD2 3.74Å; I150-L153 HydrophobicContact CG2-CG 3.9Å; L153-I162 HydrophobicContact CD2-CG2 3.78Å; L153-A163 WeakPolarHBondContact CA-O 3.36Å; L153-A164 HydrophobicContact CD2-CB 3.61Å
154S98.1Very high95.8Very high21 Ų2142.5 Ų42.515%0.14722%0.222CC..EExtended strand (participates in β ladder)trans-143.9127.7168.6-173.70000109.8A163 V203 A204 F205S154-A163 PolarHBondContact N-O 3.35Å; S154-A163 PolarHBondContact O-N 2.57Å; S154-V203 WeakPolarHBondContact CB-O 3.29Å; S154-A204 WeakPolarHBondContact OG-CA 3.27Å; S154-F205 PolarHBondContact OG-N 3.44Å
155W98.1Very high96Very high15 Ų1540.4 Ų40.46%0.05721%0.207CC..EExtended strand (participates in β ladder)trans-76.2138.9172.2-73.888.6000110S110 S111 N112 L117 A119 M129 G159 I162S110-W155 PolarHBondContact O-NE1 3.1Å; S111-W155 VanDerWaalsContact C-CD1 3.43Å; S111-W155 VanDerWaalsContact O-CD1 3.23Å; N112-W155 HydrophobicContact CB-CD2 3.88Å; N112-W155 HydrophobicContact CB-CE3 3.82Å; N112-W155 HydrophobicContact CB-CG 4.45Å; N112-W155 HydrophobicContact CB-CH2 3.99Å; N112-W155 HydrophobicContact CB-CZ2 4.12Å; N112-W155 HydrophobicContact CB-CZ3 3.89Å; L117-W155 HydrophobicContact CB-CH2 3.78Å; L117-W155 HydrophobicContact CB-CZ2 4Å; L117-W155 HydrophobicContact CD1-CH2 3.96Å; A119-W155 HydrophobicContact CB-CZ2 3.8Å; M129-W155 HydrophobicContact CE-CH2 3.16Å; M129-W155 HydrophobicContact CE-CZ2 3.37Å; M129-W155 HydrophobicContact CE-CZ3 4.25Å; M129-W155 HydrophobicContact SD-CZ2 4.44Å; W155-G159 VanDerWaalsContact CZ3-O 3.26Å; W155-G159 WeakPolarHBondContact CZ3-O 3.42Å; W155-I162 HydrophobicContact CD2-CD1 3.86Å; W155-I162 HydrophobicContact CD2-CG1 3.65Å; W155-I162 HydrophobicContact CE3-CD1 3.79Å; W155-I162 HydrophobicContact CE3-CG1 3.46Å; W155-I162 VanDerWaalsContact CE3-CG1 3.46Å; W155-I162 HydrophobicContact CG-CG1 4.31Å; W155-I162 HydrophobicContact CH2-CD1 3.68Å; W155-I162 HydrophobicContact CH2-CG1 4.29Å; W155-I162 HydrophobicContact CZ2-CD1 3.67Å; W155-I162 HydrophobicContact CZ2-CG1 4.39Å; W155-I162 HydrophobicContact CZ3-CD1 3.69Å; W155-I162 HydrophobicContact CZ3-CG1 3.8Å
156H97.4Very high96.1Very high10 Ų1032.1 Ų32.15%0.04618%0.176CC..  trans-62.9140.3158.9-175-102.8000108.6S158 G159 Q161 F205 L206 N207 H209H156-S158 VanDerWaalsContact ND1-CB 3.29Å; H156-S158 WeakPolarHBondContact ND1-CB 3.25Å; H156-S158 PolarHBondContact ND1-N 3.25Å; H156-S158 VanDerWaalsContact ND1-N 3.18Å; H156-S158 PolarHBondContact ND1-OG 3.25Å; H156-S158 PolarHBondContact O-N 3.07Å; H156-G159 PolarHBondContact O-N 3.17Å; H156-Q161 HydrophobicContact CB-CB 4.01Å; H156-Q161 WeakPolarHBondContact CB-O 3.36Å; H156-Q161 PolarHBondContact N-O 2.8Å; H156-F205 HydrophobicContact CB-CD1 3.67Å; H156-F205 HydrophobicContact CB-CE1 3.72Å; H156-F205 HydrophobicContact CB-CG 4.11Å; H156-F205 HydrophobicContact CB-CZ 4.2Å; H156-F205 AromaticContact CD2-CD2 3.86Å; H156-F205 AromaticContact CD2-CE2 3.75Å; H156-L206 PolarHBondContact CD2-O 3.13Å; H156-L206 VanDerWaalsContact CD2-O 3.26Å; H156-L206 PolarHBondContact NE2-O 3.39Å; H156-N207 PolarHBondContact NE2-O 2.81Å; H156-H209 AromaticContact CE1-CE1 3.91Å; H156-H209 AromaticContact NE2-CE1 3.69Å; H156-H209 AromaticContact NE2-ND1 3.85Å; H156-H209 AromaticContact NE2-NE2 3.82Å
157P95.4Very high96.2Very high40 Ų4034.2 Ų34.226%0.2619%0.187SC..THydrogen-bonded Turntrans-57.8-23.6-177.6-30.939.3000115S113 G159 N207S113-P157 WeakPolarHBondContact CB-O 3.33Å; S113-P157 PolarHBondContact OG-O 3.15Å; P157-G159 PolarHBondContact O-N 2.88Å; P157-N207 WeakPolarHBondContact CB-OD1 3.07Å; P157-N207 WeakPolarHBondContact CG-OD1 3.47Å
158S94.9Very high96.3Very high75 Ų7524.9 Ų24.952%0.52415%0.146SC..THydrogen-bonded Turntrans-68.4-19.4172.775.60000114.1H156 A160H156-S158 VanDerWaalsContact ND1-CB 3.29Å; H156-S158 WeakPolarHBondContact ND1-CB 3.25Å; H156-S158 PolarHBondContact ND1-N 3.25Å; H156-S158 VanDerWaalsContact ND1-N 3.18Å; H156-S158 PolarHBondContact ND1-OG 3.25Å; H156-S158 PolarHBondContact O-N 3.07Å; S158-A160 PolarHBondContact O-N 3.14Å; S158-A160 WeakPolarHBondContact OG-CB 3.37Å; S158-A160 PolarHBondContact OG-N 2.97Å
159G95.1Very high96.5Very high11 Ų1124.5 Ų24.511%0.11314%0.136CC..SBendtrans78-2.7-173.100000114.8W155 H156 P157 S175W155-G159 VanDerWaalsContact CZ3-O 3.26Å; W155-G159 WeakPolarHBondContact CZ3-O 3.42Å; H156-G159 PolarHBondContact O-N 3.17Å; P157-G159 PolarHBondContact O-N 2.88Å; G159-S175 PolarHBondContact O-OG 3.23Å
160A95.2Very high96.6Very high39 Ų3918.8 Ų18.832%0.32211%0.114SC..SBendtrans-81.7-20.7-178.900000113.5S158 S175S158-A160 PolarHBondContact O-N 3.14Å; S158-A160 WeakPolarHBondContact OG-CB 3.37Å; S158-A160 PolarHBondContact OG-N 2.97Å; A160-S175 VanDerWaalsContact C-OG 3.29Å; A160-S175 WeakPolarHBondContact CA-OG 3.39Å; A160-S175 PolarHBondContact O-N 3.38Å; A160-S175 PolarHBondContact O-OG 3.28Å; A160-S175 VanDerWaalsContact O-OG 3.12Å
161Q97.1Very high96.6Very high32 Ų3220.5 Ų20.515%0.1512%0.121CC..EExtended strand (participates in β ladder)trans-136.3152.7-174.4-64.5-176.9-34.200112.3H156 I172 F173 F205H156-Q161 HydrophobicContact CB-CB 4.01Å; H156-Q161 WeakPolarHBondContact CB-O 3.36Å; H156-Q161 PolarHBondContact N-O 2.8Å; Q161-I172 HydrophobicContact CB-CG2 4.18Å; Q161-I172 HydrophobicContact CG-CG2 4.46Å; Q161-F173 CarbonylContact C-O 3.5Å; Q161-F173 WeakPolarHBondContact CA-O 3.47Å; Q161-F205 HydrophobicContact CB-CE1 3.81Å; Q161-F205 HydrophobicContact CB-CZ 4.41Å
162I98.1Very high96.6Very high0 Ų019.6 Ų19.60%012%0.117CC..EExtended strand (participates in β ladder)trans-132.8126.9177.4-59.1175.8000109.1A119 M129 L143 L153 W155 I172 F173A119-I162 HydrophobicContact CB-CD1 4.13Å; M129-I162 HydrophobicContact CE-CD1 3.88Å; M129-I162 HydrophobicContact SD-CD1 3.9Å; L143-I162 HydrophobicContact CD1-CD1 4.09Å; L153-I162 HydrophobicContact CD2-CG2 3.78Å; W155-I162 HydrophobicContact CD2-CD1 3.86Å; W155-I162 HydrophobicContact CD2-CG1 3.65Å; W155-I162 HydrophobicContact CE3-CD1 3.79Å; W155-I162 HydrophobicContact CE3-CG1 3.46Å; W155-I162 VanDerWaalsContact CE3-CG1 3.46Å; W155-I162 HydrophobicContact CG-CG1 4.31Å; W155-I162 HydrophobicContact CH2-CD1 3.68Å; W155-I162 HydrophobicContact CH2-CG1 4.29Å; W155-I162 HydrophobicContact CZ2-CD1 3.67Å; W155-I162 HydrophobicContact CZ2-CG1 4.39Å; W155-I162 HydrophobicContact CZ3-CD1 3.69Å; W155-I162 HydrophobicContact CZ3-CG1 3.8Å; I162-I172 CarbonylContact O-C 3.55Å; I162-I172 WeakPolarHBondContact O-CA 3.47Å; I162-F173 PolarHBondContact N-O 3.19Å; I162-F173 PolarHBondContact O-N 3.18Å
163A98.3Very high96.6Very high0 Ų019.3 Ų19.30%012%0.115CC..EExtended strand (participates in β ladder)trans-90.2129.7167.900000109.8L153 S154 I170 K171 V203 F205 I211L153-A163 WeakPolarHBondContact CA-O 3.36Å; S154-A163 PolarHBondContact N-O 3.35Å; S154-A163 PolarHBondContact O-N 2.57Å; A163-I170 HydrophobicContact CB-CG2 4.26Å; A163-K171 CarbonylContact C-O 3.54Å; A163-K171 WeakPolarHBondContact CA-O 3.45Å; A163-V203 HydrophobicContact CB-CG2 3.92Å; A163-F205 HydrophobicContact CB-CB 4.36Å; A163-F205 HydrophobicContact CB-CD1 3.83Å; A163-F205 HydrophobicContact CB-CE1 4.43Å; A163-F205 HydrophobicContact CB-CG 4.33Å; A163-I211 HydrophobicContact CB-CD1 4.22Å
164A98.3Very high96.5Very high0 Ų020.5 Ų20.50%012%0.121CC..EExtended strand (participates in β ladder)trans-121.6116.6178.800000111I150 S152 L153 I170 K171 F173I150-A164 HydrophobicContact CD1-CB 4.4Å; I150-A164 HydrophobicContact CG2-CB 4.17Å; S152-A164 CarbonylContact O-C 3.48Å; S152-A164 WeakPolarHBondContact O-CA 3.42Å; L153-A164 HydrophobicContact CD2-CB 3.61Å; A164-I170 CarbonylContact O-C 3.43Å; A164-I170 VanDerWaalsContact O-CA 3.29Å; A164-I170 WeakPolarHBondContact O-CA 3.43Å; A164-K171 PolarHBondContact N-O 3.24Å; A164-K171 PolarHBondContact O-N 2.87Å; A164-F173 HydrophobicContact CB-CD2 4.2Å; A164-F173 HydrophobicContact CB-CE2 3.73Å
165G97.6Very high96.4Very high0 Ų020.2 Ų20.20%012%0.119CC..EExtended strand (participates in β ladder)trans-82.2131.8173.800000111.4I151 S152I151-G165 PolarHBondContact N-O 3.41Å; S152-G165 PolarHBondContact N-O 2.95Å; S152-G165 PolarHBondContact O-N 3.05Å; S152-G165 WeakPolarHBondContact OG-CA 3.4Å
166M95.8Very high96.2Very high4 Ų427.9 Ų27.92%0.0216%0.155CC..  trans-134.5-165.1-178.7-53.4-172.4-55.300110.1Q146 I150 M169 K171 V200Q146-M166 HydrophobicContact CB-CE 4.27Å; Q146-M166 HydrophobicContact CB-SD 3.54Å; Q146-M166 VanDerWaalsContact CB-SD 3.54Å; Q146-M166 HydrophobicContact CG-CE 4.43Å; Q146-M166 HydrophobicContact CG-SD 3.81Å; I150-M166 HydrophobicContact CD1-CG 3.76Å; I150-M166 HydrophobicContact CD1-SD 3.54Å; I150-M166 VanDerWaalsContact CD1-SD 3.54Å; M166-M169 HydrophobicContact CE-CG 3.33Å; M166-M169 HydrophobicContact CE-SD 3.61Å; M166-M169 PolarHBondContact N-O 3.25Å; M166-K171 HydrophobicContact CE-CD 3.95Å; M166-K171 HydrophobicContact CE-CG 3.91Å; M166-V200 WeakPolarHBondContact O-CB 3.35Å; M166-V200 WeakPolarHBondContact O-CG2 3.31Å; M166-V200 PolarHBondContact O-N 3.12Å; M166-V200 VanDerWaalsContact O-N 3.08Å
167M94.2Very high96Very high65 Ų6531.7 Ų31.732%0.3218%0.18SC..BIsolated β-bridgetrans-70.4126.2166.1-161.569.175.800110.7M169 E197 V198 V199M167-M169 PolarHBondContact O-N 3.15Å; M167-E197 HydrophobicContact CE-CB 4.35Å; M167-E197 HydrophobicContact CG-CB 3.59Å; M167-E197 HydrophobicContact CG-CG 4.29Å; M167-E197 HydrophobicContact SD-CB 3.45Å; M167-E197 WeakPolarHBondContact SD-CB 3.46Å; M167-V198 CarbonylContact C-O 3.59Å; M167-V198 VanDerWaalsContact SD-C 3.57Å; M167-V199 HydrophobicContact CE-CG2 3.63Å; M167-V199 HydrophobicContact SD-CB 4.33Å; M167-V199 HydrophobicContact SD-CG2 3.52Å; M167-V199 VanDerWaalsContact SD-CG2 3.52Å
168D92.2Very high96Very high14 Ų1430.1 Ų30.18%0.07517%0.171CC..SBendtrans60.6-3.5177-64.8-57.7000117.3L185 V186 R188 V198D168-L185 WeakPolarHBondContact O-CD1 3.38Å; D168-V186 VanDerWaalsContact C-CG2 3.48Å; D168-V186 WeakPolarHBondContact O-CG2 3.32Å; D168-V186 PolarHBondContact O-N 2.8Å; D168-R188 IonicContact OD1-CZ 2.7Å; D168-R188 IonicContact OD1-NE 3.57Å; D168-R188 PolarHBondContact OD1-NE 2.91Å; D168-R188 IonicContact OD1-NH2 3.49Å; D168-R188 PolarHBondContact OD1-NH2 3.14Å; D168-R188 VanDerWaalsContact OD1-NH2 3.07Å; D168-R188 IonicContact OD2-CZ 3.81Å; D168-R188 IonicContact OD2-NH2 3.84Å; D168-R188 PolarHBondContact OD2-NH2 3.26Å; D168-V198 WeakPolarHBondContact CA-O 3.25Å; D168-V198 PolarHBondContact N-O 2.81Å; D168-V198 PolarHBondContact OD1-N 2.95Å
169M94.8Very high95.9Very high29 Ų2932.9 Ų32.914%0.14318%0.175CC..EExtended strand (participates in β ladder)trans-152.7161.2-175.171.6-166.58000113.2M166 M167 R183 L184M166-M169 HydrophobicContact CE-CG 3.33Å; M166-M169 HydrophobicContact CE-SD 3.61Å; M166-M169 PolarHBondContact N-O 3.25Å; M167-M169 PolarHBondContact O-N 3.15Å; M169-R183 VanDerWaalsContact CE-NH2 3.32Å; M169-R183 HydrophobicContact SD-CG 4.1Å; M169-R183 PolarHBondContact SD-NE 2.74Å; M169-L184 CarbonylContact C-O 3.53Å; M169-L184 WeakPolarHBondContact CA-O 3.24Å; M169-L184 WeakPolarHBondContact CB-O 3.28Å
170I97.8Very high95.9Very high0 Ų034.1 Ų34.10%018%0.184CC..EExtended strand (participates in β ladder)trans-114.5138.1167.4-55.4161.4000107A163 A164 L184 V200 V203 I211 S213A163-I170 HydrophobicContact CB-CG2 4.26Å; A164-I170 CarbonylContact O-C 3.43Å; A164-I170 VanDerWaalsContact O-CA 3.29Å; A164-I170 WeakPolarHBondContact O-CA 3.43Å; I170-L184 HydrophobicContact CB-CB 4.13Å; I170-L184 HydrophobicContact CB-CD1 4.16Å; I170-L184 HydrophobicContact CB-CG 4.32Å; I170-L184 HydrophobicContact CD1-CD1 4.48Å; I170-L184 HydrophobicContact CG2-CD1 4.28Å; I170-L184 PolarHBondContact N-O 3.08Å; I170-L184 PolarHBondContact O-N 3.41Å; I170-V200 HydrophobicContact CD1-CG1 4.49Å; I170-V200 HydrophobicContact CG1-CG1 4.14Å; I170-V200 HydrophobicContact CG1-CG2 4.2Å; I170-V203 HydrophobicContact CG2-CG2 4.25Å; I170-I211 HydrophobicContact CD1-CG2 4.24Å; I170-S213 VanDerWaalsContact CD1-CB 3.48Å
171K97.2Very high95.9Very high37 Ų3735.3 Ų35.316%0.16119%0.188CC..EExtended strand (participates in β ladder)trans-114.5137.8171.4-80.1-165.8166.6-150.90111.1Q146 A163 A164 M166 F173 A180 H182Q146-K171 HydrophobicContact CG-CD 3.99Å; A163-K171 CarbonylContact C-O 3.54Å; A163-K171 WeakPolarHBondContact CA-O 3.45Å; A164-K171 PolarHBondContact N-O 3.24Å; A164-K171 PolarHBondContact O-N 2.87Å; M166-K171 HydrophobicContact CE-CD 3.95Å; M166-K171 HydrophobicContact CE-CG 3.91Å; K171-F173 HydrophobicContact CB-CD2 4.35Å; K171-F173 HydrophobicContact CB-CE2 3.65Å; K171-F173 HydrophobicContact CB-CZ 3.96Å; K171-F173 HydrophobicContact CD-CZ 4.18Å; K171-A180 HydrophobicContact CD-CB 4.2Å; K171-H182 WeakPolarHBondContact CA-O 3.19Å
172I97.9Very high95.8Very high0 Ų036.7 Ų36.70%019%0.194CC..EExtended strand (participates in β ladder)trans-99.6127.4170.6-52.2179.6000107.1Q161 I162 A180 T181 H182 F205 I211 G225Q161-I172 HydrophobicContact CB-CG2 4.18Å; Q161-I172 HydrophobicContact CG-CG2 4.46Å; I162-I172 CarbonylContact O-C 3.55Å; I162-I172 WeakPolarHBondContact O-CA 3.47Å; I172-A180 CarbonylContact O-C 3.59Å; I172-A180 WeakPolarHBondContact O-CA 3.23Å; I172-T181 PolarHBondContact O-N 2.8Å; I172-T181 PolarHBondContact O-OG1 2.9Å; I172-H182 HydrophobicContact CB-CB 4.12Å; I172-H182 HydrophobicContact CD1-CB 3.92Å; I172-H182 HydrophobicContact CG1-CB 4.11Å; I172-H182 PolarHBondContact N-O 2.55Å; I172-H182 PolarHBondContact O-N 3.34Å; I172-F205 HydrophobicContact CD1-CZ 4.49Å; I172-F205 HydrophobicContact CG2-CE1 4.14Å; I172-F205 HydrophobicContact CG2-CZ 4.44Å; I172-I211 HydrophobicContact CD1-CD1 3.4Å; I172-I211 VanDerWaalsContact CD1-CD1 3.4Å; I172-I211 HydrophobicContact CG1-CD1 3.78Å; I172-G225 VanDerWaalsContact CD1-O 3.27Å; I172-G225 WeakPolarHBondContact CD1-O 3Å
173F97.5Very high95.6Very high1 Ų144.3 Ų44.30%0.00422%0.223CC..EExtended strand (participates in β ladder)trans-110.5144175-63.9-89000109.8L143 S144 Q146 Q161 I162 A164 K171 Q179 A180L143-F173 HydrophobicContact CB-CD1 3.96Å; L143-F173 HydrophobicContact CB-CE1 4.29Å; L143-F173 HydrophobicContact CB-CG 4.37Å; L143-F173 HydrophobicContact CD1-CB 3.7Å; L143-F173 HydrophobicContact CD1-CD1 4.26Å; L143-F173 HydrophobicContact CD1-CD2 4.21Å; L143-F173 HydrophobicContact CD1-CG 3.81Å; S144-F173 WeakPolarHBondContact OG-CE1 3.39Å; Q146-F173 HydrophobicContact CG-CE1 4.4Å; Q146-F173 HydrophobicContact CG-CZ 3.67Å; Q161-F173 CarbonylContact C-O 3.5Å; Q161-F173 WeakPolarHBondContact CA-O 3.47Å; I162-F173 PolarHBondContact N-O 3.19Å; I162-F173 PolarHBondContact O-N 3.18Å; A164-F173 HydrophobicContact CB-CD2 4.2Å; A164-F173 HydrophobicContact CB-CE2 3.73Å; K171-F173 HydrophobicContact CB-CD2 4.35Å; K171-F173 HydrophobicContact CB-CE2 3.65Å; K171-F173 HydrophobicContact CB-CZ 3.96Å; K171-F173 HydrophobicContact CD-CZ 4.18Å; F173-Q179 WeakPolarHBondContact CA-O 3.3Å; F173-A180 HydrophobicContact CD1-CB 3.98Å; F173-A180 HydrophobicContact CE1-CB 3.79Å; F173-A180 HydrophobicContact CZ-CB 4.46Å
174D96.3Very high95.5Very high38 Ų3844.3 Ų44.320%0.20322%0.223CC..EExtended strand (participates in β ladder)trans-81.8127.4161.8177.8-83.3000108.8E176 T177 G178 Q179 T181D174-E176 PolarHBondContact OD1-N 2.99Å; D174-T177 WeakPolarHBondContact CB-OG1 3.49Å; D174-T177 VanDerWaalsContact CG-OG1 3.31Å; D174-T177 WeakPolarHBondContact OD1-CB 3.42Å; D174-T177 WeakPolarHBondContact OD1-CG2 3.33Å; D174-T177 PolarHBondContact OD1-N 3.39Å; D174-T177 PolarHBondContact OD1-OG1 3.37Å; D174-G178 VanDerWaalsContact O-CA 3.25Å; D174-G178 WeakPolarHBondContact O-CA 3.44Å; D174-G178 PolarHBondContact O-N 2.82Å; D174-Q179 PolarHBondContact N-O 2.89Å; D174-T181 HydrophobicContact CB-CG2 3.99Å
175S94.9Very high95.3Very high15 Ų1549.3 Ų49.311%0.10525%0.249CC..THydrogen-bonded Turntrans-75.2-24.6-17163.70000113.2G159 A160G159-S175 PolarHBondContact O-OG 3.23Å; A160-S175 VanDerWaalsContact C-OG 3.29Å; A160-S175 WeakPolarHBondContact CA-OG 3.39Å; A160-S175 PolarHBondContact O-N 3.38Å; A160-S175 PolarHBondContact O-OG 3.28Å; A160-S175 VanDerWaalsContact O-OG 3.12Å
176E93.6Very high95.1Very high175 Ų17549.5 Ų49.582%0.81825%0.251SS*.THydrogen-bonded Turntrans-84.4-49.3-179.7-64.5-172.3173.200111.7D174D174-E176 PolarHBondContact OD1-N 2.99Å
177T94.5Very high94.7Very high91 Ų9152.1 Ų52.156%0.55827%0.265SS*.THydrogen-bonded Turntrans-81.3-22-179.164.60000112.7D174 Q179D174-T177 WeakPolarHBondContact CB-OG1 3.49Å; D174-T177 VanDerWaalsContact CG-OG1 3.31Å; D174-T177 WeakPolarHBondContact OD1-CB 3.42Å; D174-T177 WeakPolarHBondContact OD1-CG2 3.33Å; D174-T177 PolarHBondContact OD1-N 3.39Å; D174-T177 PolarHBondContact OD1-OG1 3.37Å; T177-Q179 PolarHBondContact O-N 3.25Å; T177-Q179 PolarHBondContact OG1-N 2.98Å
178G93.8Very high93.9Very high7 Ų753.4 Ų53.47%0.07227%0.266CS..  trans72.54.8-175.400000114.8S144 D174S144-G178 WeakPolarHBondContact CB-O 3.43Å; S144-G178 PolarHBondContact N-O 3.36Å; S144-G178 PolarHBondContact OG-O 2.73Å; D174-G178 VanDerWaalsContact O-CA 3.25Å; D174-G178 WeakPolarHBondContact O-CA 3.44Å; D174-G178 PolarHBondContact O-N 2.82Å
179Q94.7Very high92.8Very high132 Ų13254.1 Ų54.162%0.61728%0.277SS*.  trans-88.3147.1-176.5-63.5-163.2-2.900112.2F173 D174 T177 T181F173-Q179 WeakPolarHBondContact CA-O 3.3Å; D174-Q179 PolarHBondContact N-O 2.89Å; T177-Q179 PolarHBondContact O-N 3.25Å; T177-Q179 PolarHBondContact OG1-N 2.98Å; Q179-T181 PolarHBondContact O-N 3.28Å
180A94.4Very high90.8Very high37 Ų3760.4 Ų60.431%0.30632%0.316SS..EExtended strand (participates in β ladder)trans-76.9118.1171.800000109.8S144 K171 I172 F173S144-A180 PolarHBondContact OG-N 3Å; K171-A180 HydrophobicContact CD-CB 4.2Å; I172-A180 CarbonylContact O-C 3.59Å; I172-A180 WeakPolarHBondContact O-CA 3.23Å; F173-A180 HydrophobicContact CD1-CB 3.98Å; F173-A180 HydrophobicContact CE1-CB 3.79Å; F173-A180 HydrophobicContact CZ-CB 4.46Å
181T94.4Very high88.6Confident65 Ų6564.1 Ų64.140%0.39936%0.355SS..EExtended strand (participates in β ladder)trans-88.8-42.3-179.352.50000111.9I172 D174 Q179I172-T181 PolarHBondContact O-N 2.8Å; I172-T181 PolarHBondContact O-OG1 2.9Å; D174-T181 HydrophobicContact CB-CG2 3.99Å; Q179-T181 PolarHBondContact O-N 3.28Å
182H95Very high86.5Confident61 Ų6166 Ų6628%0.28237%0.37SS..EExtended strand (participates in β ladder)trans-130.9153.7-179.4-59.8-85.3000112.5K171 I172 L184 L226K171-H182 WeakPolarHBondContact CA-O 3.19Å; I172-H182 HydrophobicContact CB-CB 4.12Å; I172-H182 HydrophobicContact CD1-CB 3.92Å; I172-H182 HydrophobicContact CG1-CB 4.11Å; I172-H182 PolarHBondContact N-O 2.55Å; I172-H182 PolarHBondContact O-N 3.34Å; H182-L184 HydrophobicContact CB-CD2 4.42Å; H182-L226 PolarHBondContact CE1-O 3.49Å
183R95.1Very high84.2Confident159 Ų15969.8 Ų69.860%0.640%0.396SS*.EExtended strand (participates in β ladder)trans-130.5115.1173.4178.4-175.3175.5-174.7-3.3109.1M169M169-R183 VanDerWaalsContact CE-NH2 3.32Å; M169-R183 HydrophobicContact SD-CG 4.1Å; M169-R183 PolarHBondContact SD-NE 2.74Å
184L96Very high82.2Confident1 Ų179.5 Ų79.51%0.00544%0.438CS..EExtended strand (participates in β ladder)trans-102.5118.1179.9-40.5-178.6000108.5M169 I170 H182 I211 W223 G228M169-L184 CarbonylContact C-O 3.53Å; M169-L184 WeakPolarHBondContact CA-O 3.24Å; M169-L184 WeakPolarHBondContact CB-O 3.28Å; I170-L184 HydrophobicContact CB-CB 4.13Å; I170-L184 HydrophobicContact CB-CD1 4.16Å; I170-L184 HydrophobicContact CB-CG 4.32Å; I170-L184 HydrophobicContact CD1-CD1 4.48Å; I170-L184 HydrophobicContact CG2-CD1 4.28Å; I170-L184 PolarHBondContact N-O 3.08Å; I170-L184 PolarHBondContact O-N 3.41Å; H182-L184 HydrophobicContact CB-CD2 4.42Å; L184-I211 HydrophobicContact CD1-CD1 3.88Å; L184-W223 HydrophobicContact CB-CD2 4.31Å; L184-W223 HydrophobicContact CB-CE3 3.94Å; L184-W223 HydrophobicContact CB-CZ3 4.16Å; L184-W223 HydrophobicContact CD1-CB 4Å; L184-W223 HydrophobicContact CD1-CD2 4.21Å; L184-W223 HydrophobicContact CD1-CE3 4.4Å; L184-W223 HydrophobicContact CD1-CG 4.02Å; L184-G228 WeakPolarHBondContact CD2-O 3.27Å
185L94.6Very high80.5Confident105 Ų10582.4 Ų82.455%0.5546%0.461SS..EExtended strand (participates in β ladder)trans-90.8119.1178.5-173.677.3000109.5D168 W223D168-L185 WeakPolarHBondContact O-CD1 3.38Å; L185-W223 WeakPolarHBondContact O-CH2 3Å; L185-W223 WeakPolarHBondContact O-CZ3 3.39Å
186V92.8Very high79.5Confident4 Ų490.2 Ų90.22%0.02449%0.488CS..PPolyproline II helixtrans-63.5135.8-175.1-169.20000110.2D168 R188 V198 V200 D215D168-V186 VanDerWaalsContact C-CG2 3.48Å; D168-V186 WeakPolarHBondContact O-CG2 3.32Å; D168-V186 PolarHBondContact O-N 2.8Å; V186-R188 PolarHBondContact O-N 2.67Å; V186-R188 VanDerWaalsContact O-N 3.15Å; V186-V198 HydrophobicContact CG1-CG1 4.21Å; V186-V200 HydrophobicContact CG2-CG2 3.46Å; V186-V200 VanDerWaalsContact CG2-CG2 3.46Å; V186-D215 WeakPolarHBondContact CG1-OD2 3.45Å
187D87.6Confident79.2Confident59 Ų5987.6 Ų87.632%0.31648%0.476SS..  trans-69.7112.7175.9168.639.7000110.5G189 K219 Q221 L230D187-G189 VanDerWaalsContact C-N 3.32Å; D187-G189 PolarHBondContact OD1-N 2.84Å; D187-K219 PolarHBondContact O-NZ 2.82Å; D187-K219 IonicContact OD1-NZ 2.76Å; D187-K219 IonicContact OD2-NZ 2.85Å; D187-K219 PolarHBondContact OD2-NZ 2.92Å; D187-Q221 PolarHBondContact O-NE2 2.68Å; D187-L230 HydrophobicContact CB-CD2 3.73Å
188R77.8Confident79.1Confident92 Ų9283.6 Ų83.635%0.34745%0.452SS..  trans-77.4-15.8178-61.1-174.2178.3166.8-0.7113.5D168 V186 T192 V198D168-R188 IonicContact OD1-CZ 2.7Å; D168-R188 IonicContact OD1-NE 3.57Å; D168-R188 PolarHBondContact OD1-NE 2.91Å; D168-R188 IonicContact OD1-NH2 3.49Å; D168-R188 PolarHBondContact OD1-NH2 3.14Å; D168-R188 VanDerWaalsContact OD1-NH2 3.07Å; D168-R188 IonicContact OD2-CZ 3.81Å; D168-R188 IonicContact OD2-NH2 3.84Å; D168-R188 PolarHBondContact OD2-NH2 3.26Å; V186-R188 PolarHBondContact O-N 2.67Å; V186-R188 VanDerWaalsContact O-N 3.15Å; R188-T192 PolarHBondContact O-OG1 2.92Å; R188-V198 HydrophobicContact CG-CG2 4.03Å
189G67.4Low79.2Confident29 Ų2984.3 Ų84.330%0.29946%0.455SS..  trans75.5169.9-175.100000114.3D187 K219D187-G189 VanDerWaalsContact C-N 3.32Å; D187-G189 PolarHBondContact OD1-N 2.84Å; G189-K219 VanDerWaalsContact CA-NZ 3.34Å
190V52.8Low79.3Confident160 Ų16078 Ų7897%0.9743%0.425SS*.SBendtrans-94.6118.1177.4-175.50000109
191G52.3Low79.5Confident79 Ų7979 Ų7981%0.81442%0.421SS*.SBendtrans111.7-8.7174.200000116
192T52.9Low79.7Confident77 Ų7776.7 Ų76.747%0.47241%0.407SS..SBendtrans-71.1132.5160.443.20000108.1R188 K194R188-T192 PolarHBondContact O-OG1 2.92Å; T192-K194 PolarHBondContact O-N 2.97Å; T192-K194 VanDerWaalsContact O-N 3.14Å
193S50.1Low79.9Confident79 Ų7974.2 Ų74.255%0.55240%0.397SS*.  trans-51.1126.4175.51720000108.7S195 R196S193-S195 PolarHBondContact O-N 2.98Å; S193-S195 PolarHBondContact OG-N 2.79Å; S193-S195 PolarHBondContact OG-OG 2.83Å; S193-R196 PolarHBondContact O-N 2.86Å
194K55.8Low80Confident204 Ų20467 Ų6789%0.88737%0.371SS*.THydrogen-bonded Turntrans-53.1-9.3177.7-75.5-175.8175.9-179.50113.9T192T192-K194 PolarHBondContact O-N 2.97Å; T192-K194 VanDerWaalsContact O-N 3.14Å
195S59.2Low80.1Confident99 Ų9967.3 Ų67.369%0.69237%0.373SS*.THydrogen-bonded Turntrans-88.6-14.8178.272.90000115.7S193S193-S195 PolarHBondContact O-N 2.98Å; S193-S195 PolarHBondContact OG-N 2.79Å; S193-S195 PolarHBondContact OG-OG 2.83Å
196R75.7Confident80.2Confident179 Ų17962.6 Ų62.668%0.67535%0.348SS*.  trans-92.3111-178-166.2168.3178.6157.3-4.1110.8S193S193-R196 PolarHBondContact O-N 2.86Å
197E86.3Confident80.4Confident120 Ų12066.8 Ų66.856%0.56137%0.37SS*.PPolyproline II helixtrans-64.9144.5173-55.1-177.6155.900110.6M167M167-E197 HydrophobicContact CE-CB 4.35Å; M167-E197 HydrophobicContact CG-CB 3.59Å; M167-E197 HydrophobicContact CG-CG 4.29Å; M167-E197 HydrophobicContact SD-CB 3.45Å; M167-E197 WeakPolarHBondContact SD-CB 3.46Å
198V92.4Very high80.8Confident8 Ų868 Ų685%0.04838%0.376CS..PPolyproline II helixtrans-103.6123.3-178.5176.40000110M167 D168 V186 R188 D215 A217M167-V198 CarbonylContact C-O 3.59Å; M167-V198 VanDerWaalsContact SD-C 3.57Å; D168-V198 WeakPolarHBondContact CA-O 3.25Å; D168-V198 PolarHBondContact N-O 2.81Å; D168-V198 PolarHBondContact OD1-N 2.95Å; V186-V198 HydrophobicContact CG1-CG1 4.21Å; R188-V198 HydrophobicContact CG-CG2 4.03Å; V198-D215 HydrophobicContact CG1-CB 3.65Å; V198-A217 HydrophobicContact CG1-CB 4.3Å; V198-A217 HydrophobicContact CG2-CB 4.27Å
199V95.5Very high81.7Confident22 Ų2265.9 Ų65.913%0.13337%0.37CS..BIsolated β-bridgetrans-88.8128176.8-174.90000109.7I151 M167 W201 D215 S216I151-V199 HydrophobicContact CG1-CG1 4.11Å; I151-V199 HydrophobicContact CG2-CG1 4.15Å; M167-V199 HydrophobicContact CE-CG2 3.63Å; M167-V199 HydrophobicContact SD-CB 4.33Å; M167-V199 HydrophobicContact SD-CG2 3.52Å; M167-V199 VanDerWaalsContact SD-CG2 3.52Å; V199-W201 HydrophobicContact CB-CD2 4.41Å; V199-W201 HydrophobicContact CB-CZ2 4.27Å; V199-W201 HydrophobicContact CG1-CD2 3.8Å; V199-W201 HydrophobicContact CG1-CE3 4Å; V199-W201 HydrophobicContact CG1-CG 4.31Å; V199-W201 HydrophobicContact CG1-CH2 4.21Å; V199-W201 HydrophobicContact CG1-CZ2 4.04Å; V199-W201 HydrophobicContact CG1-CZ3 4.2Å; V199-W201 HydrophobicContact CG2-CZ2 4.47Å; V199-W201 PolarHBondContact O-N 2.87Å; V199-D215 CarbonylContact O-C 3.49Å; V199-D215 VanDerWaalsContact O-CA 3.25Å; V199-D215 WeakPolarHBondContact O-CA 3.43Å; V199-D215 WeakPolarHBondContact O-CB 3.44Å; V199-S216 PolarHBondContact N-OG 3.1Å; V199-S216 PolarHBondContact O-N 3.15Å
200V97.9Very high83.1Confident0 Ų065.1 Ų65.10%036%0.36CS..EExtended strand (participates in β ladder)trans-86.392.3169.5-175.50000109.5S152 M166 I170 V186 S202S152-V200 PolarHBondContact OG-O 2.98Å; S152-V200 VanDerWaalsContact OG-O 3.13Å; M166-V200 WeakPolarHBondContact O-CB 3.35Å; M166-V200 WeakPolarHBondContact O-CG2 3.31Å; M166-V200 PolarHBondContact O-N 3.12Å; M166-V200 VanDerWaalsContact O-N 3.08Å; I170-V200 HydrophobicContact CD1-CG1 4.49Å; I170-V200 HydrophobicContact CG1-CG1 4.14Å; I170-V200 HydrophobicContact CG1-CG2 4.2Å; V186-V200 HydrophobicContact CG2-CG2 3.46Å; V186-V200 VanDerWaalsContact CG2-CG2 3.46Å; V200-S202 VanDerWaalsContact C-N 3.35Å; V200-S202 PolarHBondContact O-N 2.86Å
201W98.1Very high85.3Confident58 Ų5857.5 Ų57.522%0.2231%0.314CS..EExtended strand (participates in β ladder)trans-70-30.2-176-71.3118.8000113.6I151 S152 V199 G214 D240 V241 L242I151-W201 HydrophobicContact CG2-CE3 3.66Å; I151-W201 HydrophobicContact CG2-CZ3 4.07Å; S152-W201 WeakPolarHBondContact CB-O 3.21Å; V199-W201 HydrophobicContact CB-CD2 4.41Å; V199-W201 HydrophobicContact CB-CZ2 4.27Å; V199-W201 HydrophobicContact CG1-CD2 3.8Å; V199-W201 HydrophobicContact CG1-CE3 4Å; V199-W201 HydrophobicContact CG1-CG 4.31Å; V199-W201 HydrophobicContact CG1-CH2 4.21Å; V199-W201 HydrophobicContact CG1-CZ2 4.04Å; V199-W201 HydrophobicContact CG1-CZ3 4.2Å; V199-W201 HydrophobicContact CG2-CZ2 4.47Å; V199-W201 PolarHBondContact O-N 2.87Å; W201-G214 PolarHBondContact N-O 3.35Å; W201-G214 VanDerWaalsContact N-O 3.07Å; W201-D240 PolarHBondContact NE1-OD2 3.49Å; W201-V241 WeakPolarHBondContact CB-O 3.33Å; W201-L242 WeakPolarHBondContact CB-O 3.32Å; W201-L242 HydrophobicContact CD2-CD2 4.3Å; W201-L242 HydrophobicContact CG-CD2 4.21Å
202S98.2Very high87.5Confident15 Ų1553.8 Ų53.811%0.10528%0.275CS..EExtended strand (participates in β ladder)trans-148.3142.2-178.4-1670000111.3V200 S213 G214 L244V200-S202 VanDerWaalsContact C-N 3.35Å; V200-S202 PolarHBondContact O-N 2.86Å; S202-S213 WeakPolarHBondContact O-CA 3.39Å; S202-G214 PolarHBondContact N-O 2.94Å; S202-G214 PolarHBondContact O-N 2.92Å; S202-L244 WeakPolarHBondContact OG-CB 3.45Å; S202-L244 PolarHBondContact OG-N 2.93Å
203V98.4Very high89.7Confident10 Ų1050.1 Ų50.16%0.06125%0.253CS..EExtended strand (participates in β ladder)trans-133.8145.8175.667.50000109.3S154 A163 I170 I211 I212S154-V203 WeakPolarHBondContact CB-O 3.29Å; A163-V203 HydrophobicContact CB-CG2 3.92Å; I170-V203 HydrophobicContact CG2-CG2 4.25Å; V203-I211 HydrophobicContact CG2-CG2 3.6Å; V203-I212 CarbonylContact C-O 3.51Å; V203-I212 WeakPolarHBondContact CA-O 3.21Å
204A98.2Very high91.9Very high8 Ų846.4 Ų46.47%0.06623%0.227CC..EExtended strand (participates in β ladder)trans-131.6138.9171.100000109.3S154 I211 I212 V246S154-A204 WeakPolarHBondContact OG-CA 3.27Å; A204-I211 CarbonylContact O-C 3.58Å; A204-I211 WeakPolarHBondContact O-CA 3.41Å; A204-I212 PolarHBondContact N-O 2.82Å; A204-I212 PolarHBondContact O-N 2.89Å; A204-V246 HydrophobicContact CB-CG2 3.44Å; A204-V246 VanDerWaalsContact CB-CG2 3.44Å
205F98Very high93.9Very high7 Ų736.7 Ų36.73%0.03118%0.184CC..EExtended strand (participates in β ladder)trans-120.8115.2-179.9-158.9171.4000109.3S154 H156 Q161 A163 I172 H209 I211S154-F205 PolarHBondContact OG-N 3.44Å; H156-F205 HydrophobicContact CB-CD1 3.67Å; H156-F205 HydrophobicContact CB-CE1 3.72Å; H156-F205 HydrophobicContact CB-CG 4.11Å; H156-F205 HydrophobicContact CB-CZ 4.2Å; H156-F205 AromaticContact CD2-CD2 3.86Å; H156-F205 AromaticContact CD2-CE2 3.75Å; Q161-F205 HydrophobicContact CB-CE1 3.81Å; Q161-F205 HydrophobicContact CB-CZ 4.41Å; A163-F205 HydrophobicContact CB-CB 4.36Å; A163-F205 HydrophobicContact CB-CD1 3.83Å; A163-F205 HydrophobicContact CB-CE1 4.43Å; A163-F205 HydrophobicContact CB-CG 4.33Å; I172-F205 HydrophobicContact CD1-CZ 4.49Å; I172-F205 HydrophobicContact CG2-CE1 4.14Å; I172-F205 HydrophobicContact CG2-CZ 4.44Å; F205-H209 HydrophobicContact CE2-CB 4.21Å; F205-I211 HydrophobicContact CD2-CD1 4.26Å; F205-I211 HydrophobicContact CD2-CG1 3.55Å; F205-I211 HydrophobicContact CE1-CD1 4.5Å; F205-I211 HydrophobicContact CE2-CD1 4.03Å; F205-I211 HydrophobicContact CE2-CG1 3.71Å; F205-I211 HydrophobicContact CG-CG1 4.01Å; F205-I211 HydrophobicContact CZ-CD1 4.18Å; F205-I211 HydrophobicContact CZ-CG1 4.34Å
206L97.7Very high95.6Very high5 Ų532.8 Ų32.83%0.02616%0.157CC..  trans-91.7165.5-173.7-52.2-169.4000112.3H156 D208 H209 T210 I212 V246 E250 W279H156-L206 PolarHBondContact CD2-O 3.13Å; H156-L206 VanDerWaalsContact CD2-O 3.26Å; H156-L206 PolarHBondContact NE2-O 3.39Å; L206-D208 VanDerWaalsContact C-N 3.26Å; L206-D208 WeakPolarHBondContact CB-OD1 3.41Å; L206-D208 PolarHBondContact O-N 3.11Å; L206-H209 PolarHBondContact O-N 2.7Å; L206-H209 VanDerWaalsContact O-N 3.15Å; L206-T210 WeakPolarHBondContact CB-O 3.41Å; L206-T210 HydrophobicContact CD1-CG2 4.23Å; L206-T210 PolarHBondContact N-O 2.87Å; L206-I212 HydrophobicContact CD1-CD1 3.93Å; L206-V246 HydrophobicContact CD2-CB 4.42Å; L206-V246 HydrophobicContact CD2-CG1 3.66Å; L206-V246 HydrophobicContact CD2-CG2 4.06Å; L206-E250 VanDerWaalsContact CA-OE1 3.3Å; L206-E250 WeakPolarHBondContact CA-OE1 3.47Å; L206-E250 HydrophobicContact CD2-CB 4.48Å; L206-E250 HydrophobicContact CD2-CG 4.16Å; L206-W279 HydrophobicContact CD1-CH2 4.48Å; L206-W279 HydrophobicContact CD1-CZ2 3.61Å
207N96.6Very high96.5Very high93 Ų9325.5 Ų25.550%0.49714%0.135SC..THydrogen-bonded Turntrans-60.9-31.3179-71.3-62.3000113.9H156 P157 H209 E250H156-N207 PolarHBondContact NE2-O 2.81Å; P157-N207 WeakPolarHBondContact CB-OD1 3.07Å; P157-N207 WeakPolarHBondContact CG-OD1 3.47Å; N207-H209 PolarHBondContact O-N 2.9Å; N207-E250 VanDerWaalsContact CB-OE2 3.25Å; N207-E250 WeakPolarHBondContact CB-OE2 3.43Å; N207-E250 PolarHBondContact N-OE1 3.38Å; N207-E250 PolarHBondContact N-OE2 3.28Å; N207-E250 PolarHBondContact ND2-OE1 2.75Å; N207-E250 VanDerWaalsContact ND2-OE1 3.11Å; N207-E250 PolarHBondContact ND2-OE2 2.93Å
208D95.3Very high96.8Very high83 Ų8319.8 Ų19.844%0.44411%0.109SC..THydrogen-bonded Turntrans-8313.3179.872.7-15.5000112.9L206 T210L206-D208 VanDerWaalsContact C-N 3.26Å; L206-D208 WeakPolarHBondContact CB-OD1 3.41Å; L206-D208 PolarHBondContact O-N 3.11Å; D208-T210 PolarHBondContact O-N 3Å; D208-T210 WeakPolarHBondContact OD1-CB 3.46Å; D208-T210 PolarHBondContact OD1-N 3.47Å; D208-T210 PolarHBondContact OD1-OG1 2.62Å; D208-T210 PolarHBondContact OD2-OG1 2.97Å
209H96.6Very high97Very high48 Ų4820.2 Ų20.222%0.22211%0.11CC..SBendtrans6411.1-171.5-62.2-96.9000115.4H156 F205 L206 N207 I211 G225 L226H156-H209 AromaticContact CE1-CE1 3.91Å; H156-H209 AromaticContact NE2-CE1 3.69Å; H156-H209 AromaticContact NE2-ND1 3.85Å; H156-H209 AromaticContact NE2-NE2 3.82Å; F205-H209 HydrophobicContact CE2-CB 4.21Å; L206-H209 PolarHBondContact O-N 2.7Å; L206-H209 VanDerWaalsContact O-N 3.15Å; N207-H209 PolarHBondContact O-N 2.9Å; H209-I211 PolarHBondContact O-N 2.9Å; H209-G225 WeakPolarHBondContact O-CA 3.03Å; H209-G225 PolarHBondContact O-N 2.8Å; H209-L226 HydrophobicContact CB-CD1 4.37Å; H209-L226 HydrophobicContact CB-CD2 4.12Å; H209-L226 HydrophobicContact CB-CG 3.76Å
210T97.5Very high97.1Very high13 Ų1319.3 Ų19.38%0.0810%0.104CC..EExtended strand (participates in β ladder)trans-67.2132.5169.8-630000109.8L206 D208 I212 I222 W223L206-T210 WeakPolarHBondContact CB-O 3.41Å; L206-T210 HydrophobicContact CD1-CG2 4.23Å; L206-T210 PolarHBondContact N-O 2.87Å; D208-T210 PolarHBondContact O-N 3Å; D208-T210 WeakPolarHBondContact OD1-CB 3.46Å; D208-T210 PolarHBondContact OD1-N 3.47Å; D208-T210 PolarHBondContact OD1-OG1 2.62Å; D208-T210 PolarHBondContact OD2-OG1 2.97Å; T210-I212 HydrophobicContact CG2-CG1 4.07Å; T210-I222 HydrophobicContact CG2-CG2 3.59Å; T210-W223 WeakPolarHBondContact CA-O 3.49Å
211I98.4Very high97.1Very high0 Ų019.3 Ų19.30%010%0.104CC..EExtended strand (participates in β ladder)trans-107.7134.9170.7-66.2167.4000108.6A163 I170 I172 L184 V203 A204 F205 H209 I222 W223A163-I211 HydrophobicContact CB-CD1 4.22Å; I170-I211 HydrophobicContact CD1-CG2 4.24Å; I172-I211 HydrophobicContact CD1-CD1 3.4Å; I172-I211 VanDerWaalsContact CD1-CD1 3.4Å; I172-I211 HydrophobicContact CG1-CD1 3.78Å; L184-I211 HydrophobicContact CD1-CD1 3.88Å; V203-I211 HydrophobicContact CG2-CG2 3.6Å; A204-I211 CarbonylContact O-C 3.58Å; A204-I211 WeakPolarHBondContact O-CA 3.41Å; F205-I211 HydrophobicContact CD2-CD1 4.26Å; F205-I211 HydrophobicContact CD2-CG1 3.55Å; F205-I211 HydrophobicContact CE1-CD1 4.5Å; F205-I211 HydrophobicContact CE2-CD1 4.03Å; F205-I211 HydrophobicContact CE2-CG1 3.71Å; F205-I211 HydrophobicContact CG-CG1 4.01Å; F205-I211 HydrophobicContact CZ-CD1 4.18Å; F205-I211 HydrophobicContact CZ-CG1 4.34Å; H209-I211 PolarHBondContact O-N 2.9Å; I211-I222 CarbonylContact O-C 3.47Å; I211-I222 WeakPolarHBondContact O-CA 3.37Å; I211-W223 HydrophobicContact CB-CB 4.2Å; I211-W223 PolarHBondContact N-O 3.02Å; I211-W223 PolarHBondContact O-N 2.57Å
212I98.6Very high97.1Very high2 Ų216.9 Ų16.91%0.0110%0.095CC..EExtended strand (participates in β ladder)trans-120.5129.6176-53.4178.6000108.5V203 A204 L206 T210 V220 Q221 I222 L244 V253 W279V203-I212 CarbonylContact C-O 3.51Å; V203-I212 WeakPolarHBondContact CA-O 3.21Å; A204-I212 PolarHBondContact N-O 2.82Å; A204-I212 PolarHBondContact O-N 2.89Å; L206-I212 HydrophobicContact CD1-CD1 3.93Å; T210-I212 HydrophobicContact CG2-CG1 4.07Å; I212-V220 HydrophobicContact CG2-CG1 3.7Å; I212-Q221 CarbonylContact C-O 3.57Å; I212-Q221 WeakPolarHBondContact CA-O 3.43Å; I212-I222 HydrophobicContact CG1-CG1 4.43Å; I212-L244 HydrophobicContact CB-CD1 4.46Å; I212-L244 HydrophobicContact CG2-CD1 3.91Å; I212-V253 HydrophobicContact CD1-CG2 3.59Å; I212-V253 HydrophobicContact CG2-CG1 4.41Å; I212-W279 HydrophobicContact CD1-CD2 4.23Å; I212-W279 HydrophobicContact CD1-CH2 4.37Å; I212-W279 HydrophobicContact CD1-CZ2 3.85Å
213S98.6Very high97.1Very high0 Ų016.4 Ų16.40%09%0.092CC..EExtended strand (participates in β ladder)trans-128.8138.4-177.262.80000112.4I170 S202 V220 Q221 W223I170-S213 VanDerWaalsContact CD1-CB 3.48Å; S202-S213 WeakPolarHBondContact O-CA 3.39Å; S213-V220 CarbonylContact O-C 3.55Å; S213-V220 VanDerWaalsContact O-CA 3.27Å; S213-V220 WeakPolarHBondContact O-CA 3.28Å; S213-Q221 PolarHBondContact N-O 2.7Å; S213-Q221 PolarHBondContact O-N 3.49Å; S213-Q221 PolarHBondContact OG-O 2.78Å; S213-W223 PolarHBondContact OG-NE1 3.38Å
214G98Very high97Very high0 Ų018 Ų180%010%0.1CC..EExtended strand (participates in β ladder)trans-110.6133.3171.200000110.3W201 S202 K219W201-G214 PolarHBondContact N-O 3.35Å; W201-G214 VanDerWaalsContact N-O 3.07Å; S202-G214 PolarHBondContact N-O 2.94Å; S202-G214 PolarHBondContact O-N 2.92Å; G214-K219 WeakPolarHBondContact CA-O 3.43Å
215D97.3Very high96.8Very high0 Ų017.7 Ų17.70%010%0.097CC..EExtended strand (participates in β ladder)trans-130.7168.6-17067.240.7000115.4V186 V198 V199 A217 G218 K219 Q221 V241V186-D215 WeakPolarHBondContact CG1-OD2 3.45Å; V198-D215 HydrophobicContact CG1-CB 3.65Å; V199-D215 CarbonylContact O-C 3.49Å; V199-D215 VanDerWaalsContact O-CA 3.25Å; V199-D215 WeakPolarHBondContact O-CA 3.43Å; V199-D215 WeakPolarHBondContact O-CB 3.44Å; D215-A217 PolarHBondContact O-N 3.43Å; D215-A217 WeakPolarHBondContact OD1-CA 3.28Å; D215-A217 WeakPolarHBondContact OD1-CB 3.25Å; D215-A217 PolarHBondContact OD1-N 3.26Å; D215-G218 PolarHBondContact O-N 2.83Å; D215-G218 VanDerWaalsContact O-N 3.14Å; D215-G218 PolarHBondContact OD1-N 3.32Å; D215-K219 PolarHBondContact N-O 3.04Å; D215-K219 VanDerWaalsContact N-O 3.16Å; D215-K219 PolarHBondContact OD1-N 2.87Å; D215-Q221 PolarHBondContact OD2-NE2 3.49Å; D215-V241 PolarHBondContact O-N 3.18Å
216S95.4Very high96.7Very high18 Ų1822.1 Ų22.113%0.12612%0.121CC..THydrogen-bonded Turntrans-71-4.417871.30000114.3V199 G218 D240V199-S216 PolarHBondContact N-OG 3.1Å; V199-S216 PolarHBondContact O-N 3.15Å; S216-G218 VanDerWaalsContact C-N 3.31Å; S216-D240 VanDerWaalsContact CB-OD2 3.26Å; S216-D240 WeakPolarHBondContact CB-OD2 3.33Å
217A93.3Very high96.5Very high26 Ų2625.9 Ų25.922%0.21514%0.144CC..THydrogen-bonded Turntrans-92.44171.900000111.9V198 D215 K219V198-A217 HydrophobicContact CG1-CB 4.3Å; V198-A217 HydrophobicContact CG2-CB 4.27Å; D215-A217 PolarHBondContact O-N 3.43Å; D215-A217 WeakPolarHBondContact OD1-CA 3.28Å; D215-A217 WeakPolarHBondContact OD1-CB 3.25Å; D215-A217 PolarHBondContact OD1-N 3.26Å; A217-K219 VanDerWaalsContact C-N 3.32Å; A217-K219 HydrophobicContact CB-CD 4.47Å
218G93.8Very high96.4Very high0 Ų022.4 Ų22.40%013%0.13CC..SBendtrans77.619.4177.800000114.1D215 S216 V236 T237 W239D215-G218 PolarHBondContact O-N 2.83Å; D215-G218 VanDerWaalsContact O-N 3.14Å; D215-G218 PolarHBondContact OD1-N 3.32Å; S216-G218 VanDerWaalsContact C-N 3.31Å; G218-V236 PolarHBondContact O-N 3.38Å; G218-T237 WeakPolarHBondContact CA-O 3.13Å; G218-T237 PolarHBondContact O-N 3.43Å; G218-W239 WeakPolarHBondContact CA-O 3.09Å; G218-W239 PolarHBondContact N-O 3.45Å
219K95.8Very high96.3Very high17 Ų1722 Ų227%0.07413%0.13CC..EExtended strand (participates in β ladder)trans-102.5148.5-179.4-61.8170.8174.1-172.50111.2D187 G189 G214 D215 A217 Q221 T233 H234 L235D187-K219 PolarHBondContact O-NZ 2.82Å; D187-K219 IonicContact OD1-NZ 2.76Å; D187-K219 IonicContact OD2-NZ 2.85Å; D187-K219 PolarHBondContact OD2-NZ 2.92Å; G189-K219 VanDerWaalsContact CA-NZ 3.34Å; G214-K219 WeakPolarHBondContact CA-O 3.43Å; D215-K219 PolarHBondContact N-O 3.04Å; D215-K219 VanDerWaalsContact N-O 3.16Å; D215-K219 PolarHBondContact OD1-N 2.87Å; A217-K219 VanDerWaalsContact C-N 3.32Å; A217-K219 HydrophobicContact CB-CD 4.47Å; K219-Q221 HydrophobicContact CB-CG 4.03Å; K219-T233 HydrophobicContact CB-CG2 4.22Å; K219-T233 HydrophobicContact CD-CG2 3.69Å; K219-T233 HydrophobicContact CG-CG2 4.06Å; K219-H234 CarbonylContact C-O 3.55Å; K219-H234 VanDerWaalsContact CA-O 3.23Å; K219-H234 WeakPolarHBondContact CA-O 3.05Å; K219-L235 HydrophobicContact CG-CD1 3.98Å
220V98.1Very high96.3Very high2 Ų222.9 Ų22.91%0.01214%0.137CC..EExtended strand (participates in β ladder)trans-108.7118.7160175.60000107.1I212 S213 H234 V236 V241 L244 A255 F265I212-V220 HydrophobicContact CG2-CG1 3.7Å; S213-V220 CarbonylContact O-C 3.55Å; S213-V220 VanDerWaalsContact O-CA 3.27Å; S213-V220 WeakPolarHBondContact O-CA 3.28Å; V220-H234 HydrophobicContact CB-CB 4.49Å; V220-H234 PolarHBondContact N-O 3.24Å; V220-H234 PolarHBondContact O-N 2.94Å; V220-V236 HydrophobicContact CB-CG2 4.16Å; V220-V236 HydrophobicContact CG2-CG2 3.74Å; V220-V241 HydrophobicContact CG2-CG1 4.25Å; V220-V241 HydrophobicContact CG2-CG2 4.28Å; V220-L244 HydrophobicContact CG2-CD2 4.33Å; V220-A255 HydrophobicContact CG2-CB 4.05Å; V220-F265 HydrophobicContact CB-CE2 4.28Å; V220-F265 HydrophobicContact CB-CZ 4.05Å; V220-F265 HydrophobicContact CG1-CE2 4.34Å; V220-F265 HydrophobicContact CG1-CZ 4.33Å; V220-F265 HydrophobicContact CG2-CE2 4.02Å; V220-F265 HydrophobicContact CG2-CZ 4.17Å
221Q97.8Very high96.2Very high0 Ų026.7 Ų26.70%016%0.155CC..EExtended strand (participates in β ladder)trans-115.9141.4-175.7-50.7-169.22500110.1D187 I212 S213 D215 K219 W223 L230 R232 T233D187-Q221 PolarHBondContact O-NE2 2.68Å; I212-Q221 CarbonylContact C-O 3.57Å; I212-Q221 WeakPolarHBondContact CA-O 3.43Å; S213-Q221 PolarHBondContact N-O 2.7Å; S213-Q221 PolarHBondContact O-N 3.49Å; S213-Q221 PolarHBondContact OG-O 2.78Å; D215-Q221 PolarHBondContact OD2-NE2 3.49Å; K219-Q221 HydrophobicContact CB-CG 4.03Å; Q221-W223 HydrophobicContact CB-CZ2 3.86Å; Q221-L230 HydrophobicContact CB-CD1 3.97Å; Q221-R232 WeakPolarHBondContact CA-O 3.5Å; Q221-T233 HydrophobicContact CG-CG2 4.2Å
222I97.9Very high96Very high7 Ų731.4 Ų31.44%0.03617%0.173CC..EExtended strand (participates in β ladder)trans-121.8127.6-173.9-58.4159.2000107.9T210 I211 I212 L230 I231 R232 W279T210-I222 HydrophobicContact CG2-CG2 3.59Å; I211-I222 CarbonylContact O-C 3.47Å; I211-I222 WeakPolarHBondContact O-CA 3.37Å; I212-I222 HydrophobicContact CG1-CG1 4.43Å; I222-L230 WeakPolarHBondContact O-CD1 3.16Å; I222-I231 HydrophobicContact CG2-CB 4.41Å; I222-I231 HydrophobicContact CG2-CD1 4.29Å; I222-I231 WeakPolarHBondContact O-CA 3.41Å; I222-I231 WeakPolarHBondContact O-CB 3.18Å; I222-I231 PolarHBondContact O-N 3.48Å; I222-R232 HydrophobicContact CB-CB 4.46Å; I222-R232 HydrophobicContact CD1-CB 4.26Å; I222-R232 PolarHBondContact N-O 2.85Å; I222-R232 PolarHBondContact O-N 2.8Å; I222-R232 VanDerWaalsContact O-N 3.12Å; I222-W279 HydrophobicContact CD1-CB 3.35Å; I222-W279 HydrophobicContact CD1-CG 3.71Å
223W98Very high95.9Very high6 Ų633.5 Ų33.52%0.02319%0.186CC..EExtended strand (participates in β ladder)trans-127.3147.1-171-4680.4000110.5L184 L185 T210 I211 S213 Q221 T229 L230L184-W223 HydrophobicContact CB-CD2 4.31Å; L184-W223 HydrophobicContact CB-CE3 3.94Å; L184-W223 HydrophobicContact CB-CZ3 4.16Å; L184-W223 HydrophobicContact CD1-CB 4Å; L184-W223 HydrophobicContact CD1-CD2 4.21Å; L184-W223 HydrophobicContact CD1-CE3 4.4Å; L184-W223 HydrophobicContact CD1-CG 4.02Å; L185-W223 WeakPolarHBondContact O-CH2 3Å; L185-W223 WeakPolarHBondContact O-CZ3 3.39Å; T210-W223 WeakPolarHBondContact CA-O 3.49Å; I211-W223 HydrophobicContact CB-CB 4.2Å; I211-W223 PolarHBondContact N-O 3.02Å; I211-W223 PolarHBondContact O-N 2.57Å; S213-W223 PolarHBondContact OG-NE1 3.38Å; Q221-W223 HydrophobicContact CB-CZ2 3.86Å; W223-T229 CarbonylContact C-O 3.56Å; W223-T229 VanDerWaalsContact CA-O 3.28Å; W223-T229 WeakPolarHBondContact CA-O 3.37Å; W223-L230 HydrophobicContact CD2-CD1 3.86Å; W223-L230 HydrophobicContact CE3-CB 3.72Å; W223-L230 HydrophobicContact CE3-CD1 3.9Å; W223-L230 HydrophobicContact CE3-CG 4.39Å; W223-L230 HydrophobicContact CH2-CB 4.15Å; W223-L230 HydrophobicContact CH2-CD1 3.77Å; W223-L230 HydrophobicContact CH2-CD2 4.29Å; W223-L230 HydrophobicContact CH2-CG 4.29Å; W223-L230 HydrophobicContact CZ2-CD1 3.81Å; W223-L230 HydrophobicContact CZ3-CB 3.52Å; W223-L230 HydrophobicContact CZ3-CD1 3.88Å; W223-L230 HydrophobicContact CZ3-CD2 4.46Å; W223-L230 HydrophobicContact CZ3-CG 4.14Å
224D96.4Very high95.7Very high43 Ų4334.6 Ų34.623%0.2319%0.191CC..EExtended strand (participates in β ladder)trans-81.7112.5162.7176-9.1000107.9L226 T227 G228 T229 I231D224-L226 VanDerWaalsContact C-N 3.31Å; D224-L226 PolarHBondContact O-N 3.43Å; D224-L226 WeakPolarHBondContact OD1-CB 3.4Å; D224-L226 PolarHBondContact OD1-N 3.18Å; D224-T227 WeakPolarHBondContact CB-OG1 3.4Å; D224-T227 PolarHBondContact OD1-N 3.36Å; D224-T227 WeakPolarHBondContact OD2-CB 3.25Å; D224-T227 VanDerWaalsContact OD2-CG2 3.22Å; D224-T227 WeakPolarHBondContact OD2-CG2 3.43Å; D224-T227 PolarHBondContact OD2-OG1 3.4Å; D224-G228 WeakPolarHBondContact O-CA 3.25Å; D224-G228 PolarHBondContact O-N 2.81Å; D224-T229 PolarHBondContact N-O 3.29Å; D224-T229 PolarHBondContact O-N 2.9Å; D224-I231 HydrophobicContact CB-CD1 3.94Å; D224-I231 HydrophobicContact CB-CG1 4.08Å
225G94.5Very high95.6Very high1 Ų140.3 Ų40.31%0.0122%0.221CC..THydrogen-bonded Turntrans-72.9-17.5-179.500000114.6I172 H209I172-G225 VanDerWaalsContact CD1-O 3.27Å; I172-G225 WeakPolarHBondContact CD1-O 3Å; H209-G225 WeakPolarHBondContact O-CA 3.03Å; H209-G225 PolarHBondContact O-N 2.8Å
226L94.9Very high95.4Very high101 Ų10141.6 Ų41.653%0.52923%0.229SC..THydrogen-bonded Turntrans-81.6-47.7177.4-65.1174.3000111.2H182 H209 D224H182-L226 PolarHBondContact CE1-O 3.49Å; H209-L226 HydrophobicContact CB-CD1 4.37Å; H209-L226 HydrophobicContact CB-CD2 4.12Å; H209-L226 HydrophobicContact CB-CG 3.76Å; D224-L226 VanDerWaalsContact C-N 3.31Å; D224-L226 PolarHBondContact O-N 3.43Å; D224-L226 WeakPolarHBondContact OD1-CB 3.4Å; D224-L226 PolarHBondContact OD1-N 3.18Å
227T94.3Very high95.2Very high83 Ų8341.3 Ų41.351%0.50923%0.227SC..THydrogen-bonded Turntrans-86.1-20.2179.262.70000112.5D224 T229D224-T227 WeakPolarHBondContact CB-OG1 3.4Å; D224-T227 PolarHBondContact OD1-N 3.36Å; D224-T227 WeakPolarHBondContact OD2-CB 3.25Å; D224-T227 VanDerWaalsContact OD2-CG2 3.22Å; D224-T227 WeakPolarHBondContact OD2-CG2 3.43Å; D224-T227 PolarHBondContact OD2-OG1 3.4Å; T227-T229 PolarHBondContact OG1-OG1 3.27Å
228G93.3Very high95Very high20 Ų2049.4 Ų49.421%0.20626%0.257CS..THydrogen-bonded Turntrans71.530.5-174.900000113.8L184 D224L184-G228 WeakPolarHBondContact CD2-O 3.27Å; D224-G228 WeakPolarHBondContact O-CA 3.25Å; D224-G228 PolarHBondContact O-N 2.81Å
229T94.9Very high94.9Very high74 Ų7454.8 Ų54.845%0.45428%0.277SS..EExtended strand (participates in β ladder)trans-108.7148.4-175.162.50000112.4W223 D224 T227 I231W223-T229 CarbonylContact C-O 3.56Å; W223-T229 VanDerWaalsContact CA-O 3.28Å; W223-T229 WeakPolarHBondContact CA-O 3.37Å; D224-T229 PolarHBondContact N-O 3.29Å; D224-T229 PolarHBondContact O-N 2.9Å; T227-T229 PolarHBondContact OG1-OG1 3.27Å; T229-I231 PolarHBondContact O-N 2.81Å
230L96.6Very high94.9Very high68 Ų6855.7 Ų55.736%0.35628%0.283SS..EExtended strand (participates in β ladder)trans-77.4117.6176-179.860.4000109.5D187 Q221 I222 W223D187-L230 HydrophobicContact CB-CD2 3.73Å; Q221-L230 HydrophobicContact CB-CD1 3.97Å; I222-L230 WeakPolarHBondContact O-CD1 3.16Å; W223-L230 HydrophobicContact CD2-CD1 3.86Å; W223-L230 HydrophobicContact CE3-CB 3.72Å; W223-L230 HydrophobicContact CE3-CD1 3.9Å; W223-L230 HydrophobicContact CE3-CG 4.39Å; W223-L230 HydrophobicContact CH2-CB 4.15Å; W223-L230 HydrophobicContact CH2-CD1 3.77Å; W223-L230 HydrophobicContact CH2-CD2 4.29Å; W223-L230 HydrophobicContact CH2-CG 4.29Å; W223-L230 HydrophobicContact CZ2-CD1 3.81Å; W223-L230 HydrophobicContact CZ3-CB 3.52Å; W223-L230 HydrophobicContact CZ3-CD1 3.88Å; W223-L230 HydrophobicContact CZ3-CD2 4.46Å; W223-L230 HydrophobicContact CZ3-CG 4.14Å
231I94.7Very high94.9Very high92 Ų9255.6 Ų55.647%0.47228%0.282SS..EExtended strand (participates in β ladder)trans-83.1-51.1176.9-56.9172.9000109.6I222 D224 T229I222-I231 HydrophobicContact CG2-CB 4.41Å; I222-I231 HydrophobicContact CG2-CD1 4.29Å; I222-I231 WeakPolarHBondContact O-CA 3.41Å; I222-I231 WeakPolarHBondContact O-CB 3.18Å; I222-I231 PolarHBondContact O-N 3.48Å; D224-I231 HydrophobicContact CB-CD1 3.94Å; D224-I231 HydrophobicContact CB-CG1 4.08Å; T229-I231 PolarHBondContact O-N 2.81Å
232R94.2Very high94.9Very high100 Ų10056.1 Ų56.138%0.37729%0.285SS..EExtended strand (participates in β ladder)trans-155.1146.5-172.7-162.5166.3-167.4176.68.9113.1Q221 I222 H234 W279Q221-R232 WeakPolarHBondContact CA-O 3.5Å; I222-R232 HydrophobicContact CB-CB 4.46Å; I222-R232 HydrophobicContact CD1-CB 4.26Å; I222-R232 PolarHBondContact N-O 2.85Å; I222-R232 PolarHBondContact O-N 2.8Å; I222-R232 VanDerWaalsContact O-N 3.12Å; R232-H234 WeakPolarHBondContact CD-NE2 3.32Å; R232-W279 PolarHBondContact NH1-O 3.32Å
233T95.7Very high94.9Very high45 Ų4556.8 Ų56.828%0.27629%0.289SS..EExtended strand (participates in β ladder)trans-120.2130.3173.3-65.10000110.2K219 Q221K219-T233 HydrophobicContact CB-CG2 4.22Å; K219-T233 HydrophobicContact CD-CG2 3.69Å; K219-T233 HydrophobicContact CG-CG2 4.06Å; Q221-T233 HydrophobicContact CG-CG2 4.2Å
234H95.5Very high94.9Very high24 Ų2457.3 Ų57.311%0.11129%0.292CS..EExtended strand (participates in β ladder)trans-114116.6172.1-63.4-87.6000109.4K219 V220 R232 V236 F265 W279K219-H234 CarbonylContact C-O 3.55Å; K219-H234 VanDerWaalsContact CA-O 3.23Å; K219-H234 WeakPolarHBondContact CA-O 3.05Å; V220-H234 HydrophobicContact CB-CB 4.49Å; V220-H234 PolarHBondContact N-O 3.24Å; V220-H234 PolarHBondContact O-N 2.94Å; R232-H234 WeakPolarHBondContact CD-NE2 3.32Å; H234-V236 HydrophobicContact CB-CG2 4.42Å; H234-V236 PolarHBondContact O-N 3.36Å; H234-F265 HydrophobicContact CB-CE1 3.88Å; H234-F265 HydrophobicContact CB-CZ 4.1Å; H234-F265 AromaticContact CD2-CE1 4Å; H234-F265 AromaticContact CG-CE1 3.69Å; H234-F265 AromaticContact ND1-CE1 3.99Å; H234-W279 PolarHBondContact CE1-O 2.8Å; H234-W279 PolarHBondContact NE2-O 2.86Å
235L94.6Very high95Very high119 Ų11955.8 Ų55.862%0.62329%0.286SS*.EExtended strand (participates in β ladder)trans-80.9106169.8-179.365.2000108.7K219 T237K219-L235 HydrophobicContact CG-CD1 3.98Å; L235-T237 WeakPolarHBondContact CD1-O 3.31Å
236V93.1Very high95.1Very high27 Ų2757.6 Ų57.616%0.16430%0.297CS..  trans-90.7-42.9-173.3179.10000111.5G218 V220 H234 V241 V263 F265G218-V236 PolarHBondContact O-N 3.38Å; V220-V236 HydrophobicContact CB-CG2 4.16Å; V220-V236 HydrophobicContact CG2-CG2 3.74Å; H234-V236 HydrophobicContact CB-CG2 4.42Å; H234-V236 PolarHBondContact O-N 3.36Å; V236-V241 HydrophobicContact CB-CG2 4.5Å; V236-V263 HydrophobicContact CG1-CB 3.91Å; V236-V263 HydrophobicContact CG1-CG1 4.05Å; V236-V263 HydrophobicContact CG1-CG2 3.46Å; V236-V263 VanDerWaalsContact CG1-CG2 3.46Å; V236-F265 HydrophobicContact CG2-CE2 4.16Å; V236-F265 HydrophobicContact CG2-CZ 3.62Å
237T91.3Very high95.1Very high13 Ų1353 Ų538%0.0827%0.273CS..  trans-150.1172.5-178.8178.30000110.1G218 L235 W239 V241 T257 E259G218-T237 WeakPolarHBondContact CA-O 3.13Å; G218-T237 PolarHBondContact O-N 3.43Å; L235-T237 WeakPolarHBondContact CD1-O 3.31Å; T237-W239 VanDerWaalsContact C-N 3.3Å; T237-W239 HydrophobicContact CG2-CB 4.49Å; T237-W239 VanDerWaalsContact CG2-O 3.23Å; T237-W239 WeakPolarHBondContact CG2-O 3.39Å; T237-W239 PolarHBondContact OG1-N 3.05Å; T237-V241 HydrophobicContact CG2-CG2 4.48Å; T237-T257 HydrophobicContact CG2-CG2 3.69Å; T237-E259 WeakPolarHBondContact CB-OE1 3.45Å; T237-E259 VanDerWaalsContact OG1-CD 3.29Å; T237-E259 PolarHBondContact OG1-OE1 3.06Å
238K90.4Very high95Very high195 Ų19555.3 Ų55.385%0.84828%0.278SS*.SBendtrans-87.8-2.6172.7-63.7-177.9179.7179.90112.8
239W91.8Very high94.9Very high114 Ų11459.7 Ų59.743%0.43230%0.297SS..SBendtrans-116.6-178.8-177.6-52.5102.2000111G218 T237 S258 E259 V681G218-W239 WeakPolarHBondContact CA-O 3.09Å; G218-W239 PolarHBondContact N-O 3.45Å; T237-W239 VanDerWaalsContact C-N 3.3Å; T237-W239 HydrophobicContact CG2-CB 4.49Å; T237-W239 VanDerWaalsContact CG2-O 3.23Å; T237-W239 WeakPolarHBondContact CG2-O 3.39Å; T237-W239 PolarHBondContact OG1-N 3.05Å; W239-S258 WeakPolarHBondContact CB-OG 3.06Å; W239-E259 HydrophobicContact CG-CB 4.43Å; W239-E259 PolarHBondContact NE1-OE2 2.95Å; W239-V681 HydrophobicContact CD2-CG1 3.6Å; W239-V681 HydrophobicContact CE3-CG1 4.09Å; W239-V681 HydrophobicContact CG-CG1 4.1Å; W239-V681 HydrophobicContact CH2-CG1 3.91Å; W239-V681 HydrophobicContact CZ2-CG1 3.38Å; W239-V681 HydrophobicContact CZ3-CG1 4.23Å
240D94.6Very high94.9Very high35 Ų3558 Ų5819%0.18728%0.283CS..  trans-68.5136.9-175.6-58.246.7000112.6W201 S216 L242 T257 S258W201-D240 PolarHBondContact NE1-OD2 3.49Å; S216-D240 VanDerWaalsContact CB-OD2 3.26Å; S216-D240 WeakPolarHBondContact CB-OD2 3.33Å; D240-L242 HydrophobicContact CB-CD2 3.75Å; D240-L242 HydrophobicContact CB-CG 4.31Å; D240-T257 CarbonylContact O-C 3.48Å; D240-T257 VanDerWaalsContact O-CA 3.29Å; D240-T257 WeakPolarHBondContact O-CA 3.47Å; D240-S258 PolarHBondContact N-OG 2.75Å; D240-S258 PolarHBondContact O-N 3.46Å; D240-S258 PolarHBondContact O-OG 3.42Å
241V97.6Very high94.8Very high0 Ų057 Ų570%028%0.282CS..EExtended strand (participates in β ladder)trans-86.8111158.9177.80000107W201 D215 V220 V236 T237 L244 A255 G256 T257W201-V241 WeakPolarHBondContact CB-O 3.33Å; D215-V241 PolarHBondContact O-N 3.18Å; V220-V241 HydrophobicContact CG2-CG1 4.25Å; V220-V241 HydrophobicContact CG2-CG2 4.28Å; V236-V241 HydrophobicContact CB-CG2 4.5Å; T237-V241 HydrophobicContact CG2-CG2 4.48Å; V241-L244 HydrophobicContact CG1-CD2 4.22Å; V241-A255 HydrophobicContact CG1-CB 3.98Å; V241-G256 CarbonylContact C-O 3.55Å; V241-T257 HydrophobicContact CG2-CG2 4.41Å
242L97.8Very high94.8Very high12 Ų1252.9 Ų52.96%0.06326%0.262CS..EExtended strand (participates in β ladder)trans-92.4-30.6-168.3-65.5177.3000113.6W201 D240 G256 D291W201-L242 WeakPolarHBondContact CB-O 3.32Å; W201-L242 HydrophobicContact CD2-CD2 4.3Å; W201-L242 HydrophobicContact CG-CD2 4.21Å; D240-L242 HydrophobicContact CB-CD2 3.75Å; D240-L242 HydrophobicContact CB-CG 4.31Å; L242-G256 PolarHBondContact N-O 2.8Å; L242-D291 HydrophobicContact CD1-CB 3.79Å
243V98.3Very high94.9Very high21 Ų2148.1 Ų48.113%0.12724%0.244CC..EExtended strand (participates in β ladder)trans-151.5142.8-172.164.20000110.7A255 G256 V292 L295V243-A255 WeakPolarHBondContact O-CA 3.17Å; V243-G256 PolarHBondContact N-O 3.11Å; V243-G256 PolarHBondContact O-N 2.91Å; V243-V292 HydrophobicContact CG1-CG1 4.32Å; V243-L295 HydrophobicContact CB-CB 4.34Å; V243-L295 HydrophobicContact CG1-CB 3.54Å; V243-L295 HydrophobicContact CG1-CD2 4.13Å; V243-L295 HydrophobicContact CG1-CG 4.49Å; V243-L295 HydrophobicContact CG2-CB 3.85Å
244L98.4Very high95Very high16 Ų1646 Ų468%0.08423%0.231CC..EExtended strand (participates in β ladder)trans-117.4147.4170.9-63175.7000110S202 I212 V220 V241 V253 I254 A255S202-L244 WeakPolarHBondContact OG-CB 3.45Å; S202-L244 PolarHBondContact OG-N 2.93Å; I212-L244 HydrophobicContact CB-CD1 4.46Å; I212-L244 HydrophobicContact CG2-CD1 3.91Å; V220-L244 HydrophobicContact CG2-CD2 4.33Å; V241-L244 HydrophobicContact CG1-CD2 4.22Å; L244-V253 HydrophobicContact CD2-CG1 4.31Å; L244-I254 CarbonylContact C-O 3.59Å; L244-I254 VanDerWaalsContact CA-O 3.26Å; L244-I254 WeakPolarHBondContact CA-O 3.29Å; L244-A255 HydrophobicContact CD2-CB 3.66Å
245A97.8Very high95.2Very high11 Ų1144.9 Ų44.99%0.09123%0.226CC..EExtended strand (participates in β ladder)trans-135.8132.6168.500000109.5V253 I254 L295 H297A245-V253 CarbonylContact O-C 3.56Å; A245-V253 WeakPolarHBondContact O-CA 3.43Å; A245-I254 PolarHBondContact N-O 2.86Å; A245-I254 PolarHBondContact O-N 3.34Å; A245-L295 HydrophobicContact CB-CB 4.26Å; A245-L295 HydrophobicContact CB-CD2 3.86Å; A245-L295 HydrophobicContact CB-CG 3.76Å; A245-H297 HydrophobicContact CB-CB 4.14Å
246V97.1Very high95.3Very high40 Ų4039.2 Ų39.224%0.24220%0.196CC..EExtended strand (participates in β ladder)trans-104.9142.4179.8-167.60000109.1A204 L206 E250 V253A204-V246 HydrophobicContact CB-CG2 3.44Å; A204-V246 VanDerWaalsContact CB-CG2 3.44Å; L206-V246 HydrophobicContact CD2-CB 4.42Å; L206-V246 HydrophobicContact CD2-CG1 3.66Å; L206-V246 HydrophobicContact CD2-CG2 4.06Å; V246-E250 HydrophobicContact CG1-CB 4.44Å; V246-E250 HydrophobicContact CG1-CG 4.25Å; V246-V253 HydrophobicContact CB-CG2 4.49Å; V246-V253 HydrophobicContact CG1-CG2 4.07Å; V246-V253 HydrophobicContact CG2-CG2 4.17Å
247S95.3Very high95.5Very high5 Ų537.9 Ų37.94%0.03519%0.188CC..  trans-66.9153.2169.564.10000111.7D249 E250 S251 S252 H297S247-D249 WeakPolarHBondContact CB-OD1 3.42Å; S247-D249 PolarHBondContact O-N 3.3Å; S247-D249 PolarHBondContact OG-OD1 3.11Å; S247-E250 PolarHBondContact O-N 2.99Å; S247-E250 PolarHBondContact OG-N 3.33Å; S247-S251 PolarHBondContact OG-N 3.08Å; S247-S251 VanDerWaalsContact OG-N 3.14Å; S247-S252 PolarHBondContact N-O 2.92Å; S247-S252 PolarHBondContact OG-N 3.08Å; S247-S252 PolarHBondContact OG-O 2.88Å; S247-H297 WeakPolarHBondContact CB-CE1 3.32Å; S247-H297 WeakPolarHBondContact CB-ND1 3.42Å
248Q91.8Very high95.7Very high131 Ų13138.3 Ų38.361%0.61219%0.191SC*.THydrogen-bonded Turntrans-62.8-28.6-177.9-175.9172.3-11.800113.3E250Q248-E250 VanDerWaalsContact C-N 3.32Å
249D91.9Very high95.8Very high112 Ų11229.8 Ų29.860%0.59916%0.155SC*.THydrogen-bonded Turntrans-87.83175.370-20.1000113.6S247 S251S247-D249 WeakPolarHBondContact CB-OD1 3.42Å; S247-D249 PolarHBondContact O-N 3.3Å; S247-D249 PolarHBondContact OG-OD1 3.11Å; D249-S251 PolarHBondContact O-N 3.13Å; D249-S251 VanDerWaalsContact O-N 3.07Å; D249-S251 PolarHBondContact OD1-N 3.46Å; D249-S251 PolarHBondContact OD1-OG 3.35Å; D249-S251 WeakPolarHBondContact OD2-CB 3.46Å; D249-S251 PolarHBondContact OD2-OG 3.24Å
250E95.1Very high95.9Very high37 Ų3724.4 Ų24.417%0.17313%0.134CC..SBendtrans55.423.9-179.3-57.3-178.1154.700114.5L206 N207 V246 S247 Q248 W279L206-E250 VanDerWaalsContact CA-OE1 3.3Å; L206-E250 WeakPolarHBondContact CA-OE1 3.47Å; L206-E250 HydrophobicContact CD2-CB 4.48Å; L206-E250 HydrophobicContact CD2-CG 4.16Å; N207-E250 VanDerWaalsContact CB-OE2 3.25Å; N207-E250 WeakPolarHBondContact CB-OE2 3.43Å; N207-E250 PolarHBondContact N-OE1 3.38Å; N207-E250 PolarHBondContact N-OE2 3.28Å; N207-E250 PolarHBondContact ND2-OE1 2.75Å; N207-E250 VanDerWaalsContact ND2-OE1 3.11Å; N207-E250 PolarHBondContact ND2-OE2 2.93Å; V246-E250 HydrophobicContact CG1-CB 4.44Å; V246-E250 HydrophobicContact CG1-CG 4.25Å; S247-E250 PolarHBondContact O-N 2.99Å; S247-E250 PolarHBondContact OG-N 3.33Å; Q248-E250 VanDerWaalsContact C-N 3.32Å; E250-W279 VanDerWaalsContact O-CH2 3.28Å; E250-W279 WeakPolarHBondContact O-CH2 3.4Å
251S93.1Very high95.9Very high48 Ų4823.4 Ų23.434%0.33613%0.129SC..SBendtrans-92.2-15.9178.375.10000113.8S247 D249 Q266 F267S247-S251 PolarHBondContact OG-N 3.08Å; S247-S251 VanDerWaalsContact OG-N 3.14Å; D249-S251 PolarHBondContact O-N 3.13Å; D249-S251 VanDerWaalsContact O-N 3.07Å; D249-S251 PolarHBondContact OD1-N 3.46Å; D249-S251 PolarHBondContact OD1-OG 3.35Å; D249-S251 WeakPolarHBondContact OD2-CB 3.46Å; D249-S251 PolarHBondContact OD2-OG 3.24Å; S251-Q266 CarbonylContact O-C 3.58Å; S251-Q266 WeakPolarHBondContact O-CA 3.3Å; S251-F267 PolarHBondContact O-N 3.45Å
252S94.9Very high95.8Very high5 Ų523.5 Ų23.54%0.03513%0.13CC..EExtended strand (participates in β ladder)trans-139.9137.1-172.8174.50000111S247 Q264 F265 H297S247-S252 PolarHBondContact N-O 2.92Å; S247-S252 PolarHBondContact OG-N 3.08Å; S247-S252 PolarHBondContact OG-O 2.88Å; S252-Q264 PolarHBondContact OG-NE2 3.13Å; S252-F265 WeakPolarHBondContact CA-O 3.31Å; S252-H297 PolarHBondContact OG-NE2 2.92Å; S252-H297 VanDerWaalsContact OG-NE2 3.14Å
253V97.4Very high95.7Very high1 Ų123 Ų231%0.00613%0.127CC..EExtended strand (participates in β ladder)trans-129.4135.5176.7172.60000108.6I212 L244 A245 V246 F265 W279I212-V253 HydrophobicContact CD1-CG2 3.59Å; I212-V253 HydrophobicContact CG2-CG1 4.41Å; L244-V253 HydrophobicContact CD2-CG1 4.31Å; A245-V253 CarbonylContact O-C 3.56Å; A245-V253 WeakPolarHBondContact O-CA 3.43Å; V246-V253 HydrophobicContact CB-CG2 4.49Å; V246-V253 HydrophobicContact CG1-CG2 4.07Å; V246-V253 HydrophobicContact CG2-CG2 4.17Å; V253-F265 HydrophobicContact CB-CB 4.31Å; V253-F265 PolarHBondContact N-O 2.79Å; V253-F265 PolarHBondContact O-N 3.35Å; V253-W279 HydrophobicContact CB-CE3 4.45Å; V253-W279 HydrophobicContact CB-CH2 4.4Å; V253-W279 HydrophobicContact CB-CZ3 3.93Å; V253-W279 HydrophobicContact CG2-CE3 4.16Å; V253-W279 HydrophobicContact CG2-CH2 3.41Å; V253-W279 VanDerWaalsContact CG2-CH2 3.41Å; V253-W279 HydrophobicContact CG2-CZ2 4.15Å; V253-W279 HydrophobicContact CG2-CZ3 3.42Å; V253-W279 VanDerWaalsContact CG2-CZ3 3.42Å
254I97.8Very high95.6Very high0 Ų022.2 Ų22.20%012%0.123CC..EExtended strand (participates in β ladder)trans-115.6137.5178.2-47.4-65.9000108.7L244 A245 V262 V263 Q264 L295 V302L244-I254 CarbonylContact C-O 3.59Å; L244-I254 VanDerWaalsContact CA-O 3.26Å; L244-I254 WeakPolarHBondContact CA-O 3.29Å; A245-I254 PolarHBondContact N-O 2.86Å; A245-I254 PolarHBondContact O-N 3.34Å; I254-V262 HydrophobicContact CG2-CG1 3.26Å; I254-V263 CarbonylContact C-O 3.57Å; I254-V263 VanDerWaalsContact CA-O 3.29Å; I254-V263 WeakPolarHBondContact CA-O 3.49Å; I254-Q264 HydrophobicContact CD1-CB 3.59Å; I254-Q264 HydrophobicContact CD1-CG 3.53Å; I254-L295 HydrophobicContact CB-CD2 3.79Å; I254-L295 HydrophobicContact CB-CG 4.42Å; I254-L295 HydrophobicContact CG2-CD1 3.95Å; I254-L295 HydrophobicContact CG2-CD2 3.71Å; I254-L295 HydrophobicContact CG2-CG 4.27Å; I254-L295 VanDerWaalsContact O-CD2 3.25Å; I254-L295 WeakPolarHBondContact O-CD2 3.32Å; I254-V302 HydrophobicContact CB-CG1 4.49Å; I254-V302 HydrophobicContact CD1-CG2 3.79Å; I254-V302 HydrophobicContact CG1-CG1 4.22Å; I254-V302 HydrophobicContact CG1-CG2 3.83Å; I254-V302 HydrophobicContact CG2-CG1 3.89Å
255A98.3Very high95.5Very high0 Ų021.6 Ų21.60%012%0.119CC..EExtended strand (participates in β ladder)trans-116.9127.5175.900000110.6V220 V241 V243 L244 V262 V263 F265V220-A255 HydrophobicContact CG2-CB 4.05Å; V241-A255 HydrophobicContact CG1-CB 3.98Å; V243-A255 WeakPolarHBondContact O-CA 3.17Å; L244-A255 HydrophobicContact CD2-CB 3.66Å; A255-V262 CarbonylContact O-C 3.59Å; A255-V262 WeakPolarHBondContact O-CA 3.38Å; A255-V263 PolarHBondContact N-O 3.47Å; A255-V263 PolarHBondContact O-N 3.49Å; A255-F265 HydrophobicContact CB-CE2 4.39Å
256G97.8Very high95.3Very high0 Ų022.8 Ų22.80%012%0.123CC..EExtended strand (participates in β ladder)trans-98.9137.8171.300000111V241 L242 V243V241-G256 CarbonylContact C-O 3.55Å; L242-G256 PolarHBondContact N-O 2.8Å; V243-G256 PolarHBondContact N-O 3.11Å; V243-G256 PolarHBondContact O-N 2.91Å
257T97.1Very high95.1Very high0 Ų023.6 Ų23.60%012%0.123CC..EExtended strand (participates in β ladder)trans-116.7160.4-17565.90000112.5T237 D240 V241 E259 G260 T261 V292T237-T257 HydrophobicContact CG2-CG2 3.69Å; D240-T257 CarbonylContact O-C 3.48Å; D240-T257 VanDerWaalsContact O-CA 3.29Å; D240-T257 WeakPolarHBondContact O-CA 3.47Å; V241-T257 HydrophobicContact CG2-CG2 4.41Å; T257-E259 PolarHBondContact O-N 2.84Å; T257-G260 PolarHBondContact O-N 2.87Å; T257-T261 WeakPolarHBondContact CB-O 3.41Å; T257-T261 WeakPolarHBondContact CG2-O 3.5Å; T257-T261 PolarHBondContact N-O 2.98Å; T257-T261 WeakPolarHBondContact OG1-CA 3.4Å; T257-T261 VanDerWaalsContact OG1-CB 3.3Å; T257-T261 WeakPolarHBondContact OG1-CB 3.48Å; T257-T261 PolarHBondContact OG1-N 3.32Å; T257-T261 PolarHBondContact OG1-O 3.35Å; T257-V292 PolarHBondContact O-N 3.27Å
258S94.9Very high94.8Very high21 Ų2126.6 Ų26.615%0.14714%0.138CC..THydrogen-bonded Turntrans-68.4-12.5176.553.40000114.8W239 D240 D291W239-S258 WeakPolarHBondContact CB-OG 3.06Å; D240-S258 PolarHBondContact N-OG 2.75Å; D240-S258 PolarHBondContact O-N 3.46Å; D240-S258 PolarHBondContact O-OG 3.42Å; S258-D291 WeakPolarHBondContact O-CA 3.39Å
259E92.8Very high94.3Very high17 Ų1723.7 Ų23.78%0.07913%0.131CC..THydrogen-bonded Turntrans-100.39.317665.9172.7170.100114.1T237 W239 T257 V681T237-E259 WeakPolarHBondContact CB-OE1 3.45Å; T237-E259 VanDerWaalsContact OG1-CD 3.29Å; T237-E259 PolarHBondContact OG1-OE1 3.06Å; W239-E259 HydrophobicContact CG-CB 4.43Å; W239-E259 PolarHBondContact NE1-OE2 2.95Å; T257-E259 PolarHBondContact O-N 2.84Å; E259-V681 HydrophobicContact CB-CB 4.15Å; E259-V681 HydrophobicContact CB-CG1 3.96Å
260G93.4Very high93.2Very high0 Ų020.6 Ų20.60%012%0.118CC..SBendtrans85.26.8176.400000115.7T257 H290T257-G260 PolarHBondContact O-N 2.87Å; G260-H290 WeakPolarHBondContact CA-O 3.33Å; G260-H290 PolarHBondContact N-O 3.26Å
261T94.7Very high92.2Very high14 Ų1422.8 Ų22.89%0.08613%0.134CC..  trans-84.8135.2176.1-53.80000110.1T257 V263 T284 F285T257-T261 WeakPolarHBondContact CB-O 3.41Å; T257-T261 WeakPolarHBondContact CG2-O 3.5Å; T257-T261 PolarHBondContact N-O 2.98Å; T257-T261 WeakPolarHBondContact OG1-CA 3.4Å; T257-T261 VanDerWaalsContact OG1-CB 3.3Å; T257-T261 WeakPolarHBondContact OG1-CB 3.48Å; T257-T261 PolarHBondContact OG1-N 3.32Å; T257-T261 PolarHBondContact OG1-O 3.35Å; T261-V263 HydrophobicContact CG2-CG2 3.83Å; T261-T284 HydrophobicContact CG2-CG2 3.32Å; T261-F285 WeakPolarHBondContact CA-O 3.5Å
262V95.9Very high90.7Very high3 Ų327.9 Ų27.92%0.01816%0.163CC..EExtended strand (participates in β ladder)trans-111.7126.1171.6179.70000108.4I254 A255 T284 F285 V292 L295 V302I254-V262 HydrophobicContact CG2-CG1 3.26Å; A255-V262 CarbonylContact O-C 3.59Å; A255-V262 WeakPolarHBondContact O-CA 3.38Å; V262-T284 CarbonylContact O-C 3.57Å; V262-T284 WeakPolarHBondContact O-CA 3.44Å; V262-F285 HydrophobicContact CB-CB 4.46Å; V262-F285 HydrophobicContact CB-CD2 4.4Å; V262-F285 HydrophobicContact CG1-CD2 4.27Å; V262-F285 PolarHBondContact N-O 2.87Å; V262-F285 PolarHBondContact O-N 3.3Å; V262-V292 HydrophobicContact CG2-CG1 4.32Å; V262-V292 HydrophobicContact CG2-CG2 3.85Å; V262-L295 HydrophobicContact CG1-CD1 4.44Å; V262-V302 HydrophobicContact CG1-CG1 4.36Å
263V96.4Very high88.9Confident1 Ų131.6 Ų31.61%0.00620%0.201CC..EExtended strand (participates in β ladder)trans-120.3132.1-175.4-1790000110.4V236 I254 A255 T261 F265 Q281 T284V236-V263 HydrophobicContact CG1-CB 3.91Å; V236-V263 HydrophobicContact CG1-CG1 4.05Å; V236-V263 HydrophobicContact CG1-CG2 3.46Å; V236-V263 VanDerWaalsContact CG1-CG2 3.46Å; I254-V263 CarbonylContact C-O 3.57Å; I254-V263 VanDerWaalsContact CA-O 3.29Å; I254-V263 WeakPolarHBondContact CA-O 3.49Å; A255-V263 PolarHBondContact N-O 3.47Å; A255-V263 PolarHBondContact O-N 3.49Å; T261-V263 HydrophobicContact CG2-CG2 3.83Å; V263-F265 HydrophobicContact CB-CE2 4.42Å; V263-F265 HydrophobicContact CG1-CD2 4.34Å; V263-F265 HydrophobicContact CG1-CE2 3.75Å; V263-F265 HydrophobicContact CG1-CZ 4.19Å; V263-Q281 HydrophobicContact CG1-CG 3.59Å; V263-T284 HydrophobicContact CG2-CG2 4.14Å
264Q95.8Very high87.4Confident5 Ų536.8 Ų36.82%0.02323%0.226CC..EExtended strand (participates in β ladder)trans-104.4131.4178.5178.7170.526.600110.8S252 I254 Q266 T282 R283 F285S252-Q264 PolarHBondContact OG-NE2 3.13Å; I254-Q264 HydrophobicContact CD1-CB 3.59Å; I254-Q264 HydrophobicContact CD1-CG 3.53Å; Q264-Q266 HydrophobicContact CG-CG 4.47Å; Q264-T282 PolarHBondContact O-N 2.86Å; Q264-T282 PolarHBondContact O-OG1 3.39Å; Q264-R283 HydrophobicContact CB-CB 4.22Å; Q264-R283 PolarHBondContact N-O 3.35Å; Q264-R283 PolarHBondContact O-N 3Å; Q264-F285 HydrophobicContact CB-CE2 4.2Å
265F96.1Very high85.9Confident3 Ų345.9 Ų45.91%0.01327%0.268CS..EExtended strand (participates in β ladder)trans-111142.2168.4-64.5-97.3000109.4V220 H234 V236 S252 V253 A255 V263 W279 V280 Q281V220-F265 HydrophobicContact CB-CE2 4.28Å; V220-F265 HydrophobicContact CB-CZ 4.05Å; V220-F265 HydrophobicContact CG1-CE2 4.34Å; V220-F265 HydrophobicContact CG1-CZ 4.33Å; V220-F265 HydrophobicContact CG2-CE2 4.02Å; V220-F265 HydrophobicContact CG2-CZ 4.17Å; H234-F265 HydrophobicContact CB-CE1 3.88Å; H234-F265 HydrophobicContact CB-CZ 4.1Å; H234-F265 AromaticContact CD2-CE1 4Å; H234-F265 AromaticContact CG-CE1 3.69Å; H234-F265 AromaticContact ND1-CE1 3.99Å; V236-F265 HydrophobicContact CG2-CE2 4.16Å; V236-F265 HydrophobicContact CG2-CZ 3.62Å; S252-F265 WeakPolarHBondContact CA-O 3.31Å; V253-F265 HydrophobicContact CB-CB 4.31Å; V253-F265 PolarHBondContact N-O 2.79Å; V253-F265 PolarHBondContact O-N 3.35Å; A255-F265 HydrophobicContact CB-CE2 4.39Å; V263-F265 HydrophobicContact CB-CE2 4.42Å; V263-F265 HydrophobicContact CG1-CD2 4.34Å; V263-F265 HydrophobicContact CG1-CE2 3.75Å; V263-F265 HydrophobicContact CG1-CZ 4.19Å; F265-W279 HydrophobicContact CB-CE3 4Å; F265-V280 CarbonylContact C-O 3.6Å; F265-V280 VanDerWaalsContact CA-O 3.22Å; F265-V280 WeakPolarHBondContact CA-O 3.19Å; F265-Q281 HydrophobicContact CD1-CB 3.98Å; F265-Q281 HydrophobicContact CE1-CB 3.69Å; F265-Q281 HydrophobicContact CE1-CG 4.44Å; F265-Q281 HydrophobicContact CZ-CB 4.24Å
266Q93.8Very high85Confident35 Ų3551.3 Ų51.316%0.16430%0.297CS..EExtended strand (participates in β ladder)trans-124145.2171.1-70-177.6-29.700109.9S251 Q264 L268 V280 T282S251-Q266 CarbonylContact O-C 3.58Å; S251-Q266 WeakPolarHBondContact O-CA 3.3Å; Q264-Q266 HydrophobicContact CG-CG 4.47Å; Q266-L268 HydrophobicContact CB-CD1 3.95Å; Q266-L268 HydrophobicContact CB-CD2 4.23Å; Q266-L268 HydrophobicContact CB-CG 3.76Å; Q266-L268 PolarHBondContact O-N 2.9Å; Q266-V280 PolarHBondContact N-O 2.88Å; Q266-V280 PolarHBondContact O-N 2.84Å; Q266-T282 HydrophobicContact CB-CG2 3.85Å; Q266-T282 HydrophobicContact CG-CG2 4.02Å
267F92.3Very high84.3Confident58 Ų5856.5 Ų56.525%0.25432%0.32SS..EExtended strand (participates in β ladder)trans-88.192.1175.7-168.1-126.9000109.8S251 K277 W279S251-F267 PolarHBondContact O-N 3.45Å; F267-K277 HydrophobicContact CD1-CB 3.94Å; F267-K277 HydrophobicContact CD1-CD 3.64Å; F267-K277 HydrophobicContact CD1-CG 4.46Å; F267-K277 HydrophobicContact CD2-CB 4.02Å; F267-K277 HydrophobicContact CE1-CB 3.52Å; F267-K277 HydrophobicContact CE1-CD 3.52Å; F267-K277 HydrophobicContact CE1-CG 4.18Å; F267-K277 HydrophobicContact CE2-CB 3.6Å; F267-K277 WeakPolarHBondContact CE2-O 3.24Å; F267-K277 HydrophobicContact CG-CB 4.18Å; F267-K277 HydrophobicContact CG-CD 4.44Å; F267-K277 HydrophobicContact CZ-CB 3.33Å; F267-K277 HydrophobicContact CZ-CD 4.24Å; F267-K277 HydrophobicContact CZ-CG 4.43Å; F267-W279 HydrophobicContact CB-CD2 4.08Å; F267-W279 HydrophobicContact CB-CE3 4.01Å; F267-W279 HydrophobicContact CB-CH2 3.85Å; F267-W279 HydrophobicContact CB-CZ2 3.9Å; F267-W279 HydrophobicContact CB-CZ3 3.9Å; F267-W279 AromaticContact CD2-CD1 3.75Å; F267-W279 AromaticContact CD2-CD2 3.93Å; F267-W279 HydrophobicContact CD2-CD2 3.93Å; F267-W279 AromaticContact CD2-CE2 3.7Å; F267-W279 AromaticContact CD2-CG 3.97Å; F267-W279 HydrophobicContact CD2-CG 3.97Å; F267-W279 HydrophobicContact CD2-CZ2 4.25Å; F267-W279 AromaticContact CD2-NE1 3.57Å; F267-W279 AromaticContact CE2-NE1 3.91Å; F267-W279 HydrophobicContact CG-CD2 4.41Å; F267-W279 HydrophobicContact CG-CZ2 4.17Å
268L88.5Confident84Confident67 Ų6759.6 Ų59.635%0.35134%0.336SS..EExtended strand (participates in β ladder)trans-118.1153.3-169.4-64.5175.9000111.7Q266 S270 K277 L278 T282Q266-L268 HydrophobicContact CB-CD1 3.95Å; Q266-L268 HydrophobicContact CB-CD2 4.23Å; Q266-L268 HydrophobicContact CB-CG 3.76Å; Q266-L268 PolarHBondContact O-N 2.9Å; L268-S270 PolarHBondContact O-N 2.98Å; L268-K277 CarbonylContact O-C 3.55Å; L268-K277 VanDerWaalsContact O-CA 3.28Å; L268-K277 WeakPolarHBondContact O-CA 3.46Å; L268-L278 PolarHBondContact N-O 2.71Å; L268-L278 PolarHBondContact O-N 2.8Å; L268-T282 HydrophobicContact CD1-CG2 4.08Å
269P81.5Confident83.9Confident71 Ų7159.1 Ų59.146%0.46133%0.331SS..EExtended strand (participates in β ladder)trans-57.2136.6170.6-19.831.4000111.1T271P269-T271 VanDerWaalsContact C-N 3.26Å; P269-T271 PolarHBondContact O-N 2.71Å
270S70.4Confident83.9Confident46 Ų4661.1 Ų61.132%0.32234%0.344SS..SBendtrans-62.9-31.3179.163.70000112.9L268 Q274 D276L268-S270 PolarHBondContact O-N 2.98Å; S270-Q274 PolarHBondContact OG-OE1 3.5Å; S270-D276 PolarHBondContact N-O 2.8Å; S270-D276 PolarHBondContact OG-O 2.75Å
271T72.8Confident83.9Confident84 Ų8464.6 Ų64.652%0.51536%0.361SS..SBendtrans-152.9150.2178.8-44.40000109.8P269 G273 Q274P269-T271 VanDerWaalsContact C-N 3.26Å; P269-T271 PolarHBondContact O-N 2.71Å; T271-G273 PolarHBondContact O-N 2.89Å; T271-Q274 PolarHBondContact O-N 2.87Å; T271-Q274 VanDerWaalsContact O-N 3.17Å
272V61.2Low83.8Confident155 Ų15566.4 Ų66.494%0.93937%0.371SS*.THydrogen-bonded Turntrans-60110.9176-1780000109.2
273G58.1Low83.5Confident82 Ų8269.6 Ų69.685%0.84538%0.383SS*.THydrogen-bonded Turntrans106.3-5.8178.400000116.1T271T271-G273 PolarHBondContact O-N 2.89Å
274Q66.6Low83.2Confident110 Ų11073.2 Ų73.251%0.51441%0.406SS..  trans-97.5144.9170.6-74.5-175.5-19.900111.3S270 T271S270-Q274 PolarHBondContact OG-OE1 3.5Å; T271-Q274 PolarHBondContact O-N 2.87Å; T271-Q274 VanDerWaalsContact O-N 3.17Å
275Q66.1Low82.9Confident191 Ų19174.3 Ų74.389%0.89341%0.41SS*.  trans-81.5-15.6178.1-71.4-170.7-14.100113.4K277Q275-K277 PolarHBondContact O-N 3.49Å; Q275-K277 VanDerWaalsContact O-N 3.14Å
276D77.8Confident82.6Confident115 Ų11579.4 Ų79.462%0.61543%0.433SS*.  trans-70.6110-178.6-67.5-16.2000110.6S270S270-D276 PolarHBondContact N-O 2.8Å; S270-D276 PolarHBondContact OG-O 2.75Å
277K84.6Confident82.5Confident109 Ų10979.4 Ų79.447%0.47443%0.434SS..EExtended strand (participates in β ladder)trans-91.3142.1174.7-68.2-177.1-177.1-179.30110.2F267 L268 Q275F267-K277 HydrophobicContact CD1-CB 3.94Å; F267-K277 HydrophobicContact CD1-CD 3.64Å; F267-K277 HydrophobicContact CD1-CG 4.46Å; F267-K277 HydrophobicContact CD2-CB 4.02Å; F267-K277 HydrophobicContact CE1-CB 3.52Å; F267-K277 HydrophobicContact CE1-CD 3.52Å; F267-K277 HydrophobicContact CE1-CG 4.18Å; F267-K277 HydrophobicContact CE2-CB 3.6Å; F267-K277 WeakPolarHBondContact CE2-O 3.24Å; F267-K277 HydrophobicContact CG-CB 4.18Å; F267-K277 HydrophobicContact CG-CD 4.44Å; F267-K277 HydrophobicContact CZ-CB 3.33Å; F267-K277 HydrophobicContact CZ-CD 4.24Å; F267-K277 HydrophobicContact CZ-CG 4.43Å; L268-K277 CarbonylContact O-C 3.55Å; L268-K277 VanDerWaalsContact O-CA 3.28Å; L268-K277 WeakPolarHBondContact O-CA 3.46Å; Q275-K277 PolarHBondContact O-N 3.49Å; Q275-K277 VanDerWaalsContact O-N 3.14Å
278L89.9Confident82.6Confident65 Ų6577 Ų7734%0.3442%0.423SS..EExtended strand (participates in β ladder)trans-131.6147.2177-64.6168.8000108.8L268 V280L268-L278 PolarHBondContact N-O 2.71Å; L268-L278 PolarHBondContact O-N 2.8Å; L278-V280 PolarHBondContact O-N 2.8Å
279W93.9Very high82.8Confident11 Ų1176 Ų764%0.04242%0.422CS..EExtended strand (participates in β ladder)trans-70.5125166.2-69.798.1000109.5L206 I212 I222 R232 H234 E250 V253 F265 F267L206-W279 HydrophobicContact CD1-CH2 4.48Å; L206-W279 HydrophobicContact CD1-CZ2 3.61Å; I212-W279 HydrophobicContact CD1-CD2 4.23Å; I212-W279 HydrophobicContact CD1-CH2 4.37Å; I212-W279 HydrophobicContact CD1-CZ2 3.85Å; I222-W279 HydrophobicContact CD1-CB 3.35Å; I222-W279 HydrophobicContact CD1-CG 3.71Å; R232-W279 PolarHBondContact NH1-O 3.32Å; H234-W279 PolarHBondContact CE1-O 2.8Å; H234-W279 PolarHBondContact NE2-O 2.86Å; E250-W279 VanDerWaalsContact O-CH2 3.28Å; E250-W279 WeakPolarHBondContact O-CH2 3.4Å; V253-W279 HydrophobicContact CB-CE3 4.45Å; V253-W279 HydrophobicContact CB-CH2 4.4Å; V253-W279 HydrophobicContact CB-CZ3 3.93Å; V253-W279 HydrophobicContact CG2-CE3 4.16Å; V253-W279 HydrophobicContact CG2-CH2 3.41Å; V253-W279 VanDerWaalsContact CG2-CH2 3.41Å; V253-W279 HydrophobicContact CG2-CZ2 4.15Å; V253-W279 HydrophobicContact CG2-CZ3 3.42Å; V253-W279 VanDerWaalsContact CG2-CZ3 3.42Å; F265-W279 HydrophobicContact CB-CE3 4Å; F267-W279 HydrophobicContact CB-CD2 4.08Å; F267-W279 HydrophobicContact CB-CE3 4.01Å; F267-W279 HydrophobicContact CB-CH2 3.85Å; F267-W279 HydrophobicContact CB-CZ2 3.9Å; F267-W279 HydrophobicContact CB-CZ3 3.9Å; F267-W279 AromaticContact CD2-CD1 3.75Å; F267-W279 AromaticContact CD2-CD2 3.93Å; F267-W279 HydrophobicContact CD2-CD2 3.93Å; F267-W279 AromaticContact CD2-CE2 3.7Å; F267-W279 AromaticContact CD2-CG 3.97Å; F267-W279 HydrophobicContact CD2-CG 3.97Å; F267-W279 HydrophobicContact CD2-CZ2 4.25Å; F267-W279 AromaticContact CD2-NE1 3.57Å; F267-W279 AromaticContact CE2-NE1 3.91Å; F267-W279 HydrophobicContact CG-CD2 4.41Å; F267-W279 HydrophobicContact CG-CZ2 4.17Å
280V92.7Very high83.4Confident58 Ų5872.9 Ų72.935%0.35240%0.401SS..EExtended strand (participates in β ladder)trans-127.6132.1-179-178.50000108.6F265 Q266 L278 T282F265-V280 CarbonylContact C-O 3.6Å; F265-V280 VanDerWaalsContact CA-O 3.22Å; F265-V280 WeakPolarHBondContact CA-O 3.19Å; Q266-V280 PolarHBondContact N-O 2.88Å; Q266-V280 PolarHBondContact O-N 2.84Å; L278-V280 PolarHBondContact O-N 2.8Å; V280-T282 PolarHBondContact O-N 2.83Å
281Q93.8Very high84.6Confident74 Ų7471.7 Ų71.735%0.34639%0.391SS..EExtended strand (participates in β ladder)trans-68117170.1-179.9178.5-10.400108.9V263 F265 T284V263-Q281 HydrophobicContact CG1-CG 3.59Å; F265-Q281 HydrophobicContact CD1-CB 3.98Å; F265-Q281 HydrophobicContact CE1-CB 3.69Å; F265-Q281 HydrophobicContact CE1-CG 4.44Å; F265-Q281 HydrophobicContact CZ-CB 4.24Å; Q281-T284 PolarHBondContact NE2-OG1 3.15Å
282T91Very high85.8Confident51 Ų5167.7 Ų67.731%0.31337%0.366SS..EExtended strand (participates in β ladder)trans-105.8-38.6-175.356.80000112.9Q264 Q266 L268 V280Q264-T282 PolarHBondContact O-N 2.86Å; Q264-T282 PolarHBondContact O-OG1 3.39Å; Q266-T282 HydrophobicContact CB-CG2 3.85Å; Q266-T282 HydrophobicContact CG-CG2 4.02Å; L268-T282 HydrophobicContact CD1-CG2 4.08Å; V280-T282 PolarHBondContact O-N 2.83Å
283R89.4Confident87.5Confident70 Ų7062.9 Ų62.926%0.26433%0.332SS..EExtended strand (participates in β ladder)trans-144.1151.8-174-57.4-177.8-179.8140.6-5.8112.4Q264 F285 L317 D318Q264-R283 HydrophobicContact CB-CB 4.22Å; Q264-R283 PolarHBondContact N-O 3.35Å; Q264-R283 PolarHBondContact O-N 3Å; R283-F285 HydrophobicContact CB-CE1 3.72Å; R283-F285 HydrophobicContact CB-CE2 4.03Å; R283-F285 HydrophobicContact CB-CZ 3.32Å; R283-F285 HydrophobicContact CG-CE1 4.46Å; R283-F285 HydrophobicContact CG-CZ 4.12Å; R283-L317 VanDerWaalsContact NE-CD1 3.34Å; R283-L317 VanDerWaalsContact NH1-CD1 3.26Å; R283-D318 IonicContact NH2-OD1 3.49Å
284T91.2Very high89.4Confident78 Ų7859.1 Ų59.148%0.47929%0.292SS..EExtended strand (participates in β ladder)trans-133.2132176.2-62.90000108.7T261 V262 V263 Q281T261-T284 HydrophobicContact CG2-CG2 3.32Å; V262-T284 CarbonylContact O-C 3.57Å; V262-T284 WeakPolarHBondContact O-CA 3.44Å; V263-T284 HydrophobicContact CG2-CG2 4.14Å; Q281-T284 PolarHBondContact NE2-OG1 3.15Å
285F89.6Confident90.8Very high28 Ų2854.4 Ų54.412%0.12327%0.27CS..EExtended strand (participates in β ladder)trans-127.2144.8-178.7-41.3-67.5000109.9T261 V262 Q264 R283 R314T261-F285 WeakPolarHBondContact CA-O 3.5Å; V262-F285 HydrophobicContact CB-CB 4.46Å; V262-F285 HydrophobicContact CB-CD2 4.4Å; V262-F285 HydrophobicContact CG1-CD2 4.27Å; V262-F285 PolarHBondContact N-O 2.87Å; V262-F285 PolarHBondContact O-N 3.3Å; Q264-F285 HydrophobicContact CB-CE2 4.2Å; R283-F285 HydrophobicContact CB-CE1 3.72Å; R283-F285 HydrophobicContact CB-CE2 4.03Å; R283-F285 HydrophobicContact CB-CZ 3.32Å; R283-F285 HydrophobicContact CG-CE1 4.46Å; R283-F285 HydrophobicContact CG-CZ 4.12Å; F285-R314 VanDerWaalsContact CE1-NE 3.27Å; F285-R314 VanDerWaalsContact CZ-NE 3.27Å; F285-R314 VanDerWaalsContact CZ-NH2 3.28Å
286K90.1Very high92.3Very high110 Ų11045.9 Ų45.948%0.47823%0.232SC..  trans-128.379.4175.5-168.9165.5-171.1156.90109.9
287N91.3Very high93.2Very high35 Ų3541.6 Ų41.619%0.18721%0.208CC..  trans-96.6-15.8-178.4-67.3-23.3000113.3V312 K331N287-V312 HydrophobicContact CB-CG1 3.9Å; N287-K331 PolarHBondContact O-NZ 3.44Å
288H93.9Very high93.6Very high6 Ų636.6 Ų36.63%0.02819%0.187CC..  trans-105.7148.7-178.5-68.6-84.9000111.5H290 V292 S304 D308 V312H288-H290 WeakPolarHBondContact CB-O 3.24Å; H288-V292 HydrophobicContact CB-CG2 4.09Å; H288-V292 VanDerWaalsContact CD2-CG2 3.49Å; H288-V292 WeakPolarHBondContact CD2-CG2 3.3Å; H288-S304 PolarHBondContact CE1-O 3.09Å; H288-S304 WeakPolarHBondContact NE2-CB 3.18Å; H288-S304 PolarHBondContact NE2-OG 2.95Å; H288-D308 WeakPolarHBondContact CA-OD2 3.41Å; H288-D308 VanDerWaalsContact CB-OD2 3.23Å; H288-D308 WeakPolarHBondContact CB-OD2 3.34Å; H288-D308 IonicContact CE1-OD1 3.36Å; H288-D308 IonicContact CG-OD2 2.94Å; H288-D308 IonicContact ND1-OD1 2.72Å; H288-D308 PolarHBondContact ND1-OD1 2.9Å; H288-D308 IonicContact ND1-OD2 3.07Å; H288-D308 PolarHBondContact ND1-OD2 2.78Å; H288-V312 WeakPolarHBondContact CE1-CG2 2.94Å; H288-V312 WeakPolarHBondContact NE2-CG2 3.11Å
289S92.3Very high93.5Very high47 Ų4737.9 Ų37.933%0.32919%0.193SC..SBendtrans-88.4-25.2175.158.80000112.9D308 P680S289-D308 PolarHBondContact N-OD2 3.39Å; S289-D308 WeakPolarHBondContact OG-CB 3.36Å; S289-P680 WeakPolarHBondContact O-CB 3.28Å
290H94.5Very high93.1Very high6 Ų640.9 Ų40.93%0.02821%0.213CC..SBendtrans-125.4-168179.6-62.773.2000109.6G260 H288 M307 D308 P678G260-H290 WeakPolarHBondContact CA-O 3.33Å; G260-H290 PolarHBondContact N-O 3.26Å; H288-H290 WeakPolarHBondContact CB-O 3.24Å; H290-M307 HydrophobicContact CB-CB 3.8Å; H290-M307 HydrophobicContact CB-CG 4.3Å; H290-D308 HydrophobicContact CB-CB 4.19Å; H290-P678 PolarHBondContact NE2-O 3.35Å
291D95.9Very high93.1Very high20 Ų2038.1 Ų38.111%0.10720%0.197CC..  trans-52.3153.7-178.667.12.3000114.4L242 S258 G306 M307L242-D291 HydrophobicContact CD1-CB 3.79Å; S258-D291 WeakPolarHBondContact O-CA 3.39Å; D291-G306 WeakPolarHBondContact O-CA 3.48Å; D291-M307 WeakPolarHBondContact OD1-CB 3.43Å; D291-M307 PolarHBondContact OD1-N 2.79Å
292V97.6Very high93.1Very high0 Ų034.7 Ų34.70%018%0.181CC..  trans-106.5102.7165.1178.60000107V243 T257 V262 H288 L295V243-V292 HydrophobicContact CG1-CG1 4.32Å; T257-V292 PolarHBondContact O-N 3.27Å; V262-V292 HydrophobicContact CG2-CG1 4.32Å; V262-V292 HydrophobicContact CG2-CG2 3.85Å; H288-V292 HydrophobicContact CB-CG2 4.09Å; H288-V292 VanDerWaalsContact CD2-CG2 3.49Å; H288-V292 WeakPolarHBondContact CD2-CG2 3.3Å; V292-L295 HydrophobicContact CG1-CD1 4.4Å
293R96.4Very high93.5Very high55 Ų5532.3 Ų32.321%0.20817%0.166CC..  trans-98.8-26.5-175.5-168.363.2173.1-148.44.7112.9G305R293-G305 PolarHBondContact N-O 2.87Å
294A98Very high93.9Very high2 Ų229.1 Ų29.12%0.01715%0.154CC..EExtended strand (participates in β ladder)trans-125.4141.6178.800000110.2I22 M25 S304 G305I22-A294 HydrophobicContact CG2-CB 3.8Å; M25-A294 HydrophobicContact CB-CB 4.04Å; M25-A294 HydrophobicContact CE-CB 3.59Å; M25-A294 WeakPolarHBondContact CE-O 3.3Å; M25-A294 HydrophobicContact CG-CB 3.72Å; M25-A294 HydrophobicContact SD-CB 4.41Å; A294-S304 WeakPolarHBondContact O-CA 3.39Å; A294-G305 PolarHBondContact N-O 2.88Å; A294-G305 PolarHBondContact O-N 2.85Å
295L97.7Very high94.2Very high11 Ų1125.4 Ų25.46%0.05813%0.132CC..EExtended strand (participates in β ladder)trans-152.3139-173.6-169.971.1000110.3V243 A245 I254 V262 V292 V302 V303V243-L295 HydrophobicContact CB-CB 4.34Å; V243-L295 HydrophobicContact CG1-CB 3.54Å; V243-L295 HydrophobicContact CG1-CD2 4.13Å; V243-L295 HydrophobicContact CG1-CG 4.49Å; V243-L295 HydrophobicContact CG2-CB 3.85Å; A245-L295 HydrophobicContact CB-CB 4.26Å; A245-L295 HydrophobicContact CB-CD2 3.86Å; A245-L295 HydrophobicContact CB-CG 3.76Å; I254-L295 HydrophobicContact CB-CD2 3.79Å; I254-L295 HydrophobicContact CB-CG 4.42Å; I254-L295 HydrophobicContact CG2-CD1 3.95Å; I254-L295 HydrophobicContact CG2-CD2 3.71Å; I254-L295 HydrophobicContact CG2-CG 4.27Å; I254-L295 VanDerWaalsContact O-CD2 3.25Å; I254-L295 WeakPolarHBondContact O-CD2 3.32Å; V262-L295 HydrophobicContact CG1-CD1 4.44Å; V292-L295 HydrophobicContact CG1-CD1 4.4Å; L295-V302 HydrophobicContact CD1-CG1 3.85Å; L295-V303 CarbonylContact C-O 3.54Å; L295-V303 WeakPolarHBondContact CA-O 3.37Å
296V97.4Very high94.5Very high13 Ų1324 Ų248%0.07913%0.126CC..EExtended strand (participates in β ladder)trans-137.1138.7174.9164.70000108.3M25 F27 L34 T298 V303M25-V296 HydrophobicContact CB-CG2 3.85Å; F27-V296 HydrophobicContact CB-CB 4.45Å; F27-V296 HydrophobicContact CB-CG1 3.41Å; F27-V296 VanDerWaalsContact CB-CG1 3.41Å; F27-V296 HydrophobicContact CB-CG2 4.2Å; F27-V296 HydrophobicContact CG-CG1 3.96Å; L34-V296 HydrophobicContact CD1-CB 4.32Å; L34-V296 HydrophobicContact CD1-CG1 4.39Å; L34-V296 HydrophobicContact CD1-CG2 3.8Å; V296-T298 HydrophobicContact CG1-CG2 3.85Å; V296-V303 HydrophobicContact CB-CB 4.27Å; V296-V303 PolarHBondContact N-O 3.34Å; V296-V303 PolarHBondContact O-N 3.07Å
297H95.4Very high94.8Very high24 Ų2421.8 Ų21.811%0.11112%0.118CC..EExtended strand (participates in β ladder)trans-106.5119.4167.4-168.6-59.5000108.5A245 S247 S252 L316A245-H297 HydrophobicContact CB-CB 4.14Å; S247-H297 WeakPolarHBondContact CB-CE1 3.32Å; S247-H297 WeakPolarHBondContact CB-ND1 3.42Å; S252-H297 PolarHBondContact OG-NE2 2.92Å; S252-H297 VanDerWaalsContact OG-NE2 3.14Å; H297-L316 WeakPolarHBondContact CE1-CD1 3.19Å
298T93.2Very high94.9Very high5 Ų520.4 Ų20.43%0.03111%0.11CC..  trans-103174.8170.876.50000109.6F27 V296 T300 A301 V303F27-T298 HydrophobicContact CD1-CG2 3.97Å; F27-T298 HydrophobicContact CD2-CG2 4.13Å; F27-T298 HydrophobicContact CE1-CG2 3.83Å; F27-T298 HydrophobicContact CE2-CG2 4.02Å; F27-T298 HydrophobicContact CG-CG2 4.11Å; F27-T298 HydrophobicContact CZ-CG2 3.86Å; V296-T298 HydrophobicContact CG1-CG2 3.85Å; T298-T300 PolarHBondContact O-N 3.01Å; T298-T300 VanDerWaalsContact O-N 3.16Å; T298-T300 PolarHBondContact OG1-N 2.99Å; T298-T300 PolarHBondContact OG1-OG1 2.94Å; T298-A301 PolarHBondContact N-O 2.89Å; T298-A301 PolarHBondContact OG1-N 3.1Å; T298-A301 PolarHBondContact OG1-O 2.73Å; T298-A301 VanDerWaalsContact OG1-O 3.1Å; T298-V303 HydrophobicContact CG2-CG2 4.4Å
299D87.4Confident95Very high91 Ų9120.2 Ų20.249%0.48711%0.109SC..SBendtrans-67.8-12.9177.7-63-20.1000113.9K319D299-K319 PolarHBondContact O-NZ 3.42Å
300T86.8Confident95.1Very high75 Ų7519 Ų1946%0.4610%0.098SC..SBendtrans-123.5-22.6-172.757.30000113.1T298 P315 L316T298-T300 PolarHBondContact O-N 3.01Å; T298-T300 VanDerWaalsContact O-N 3.16Å; T298-T300 PolarHBondContact OG1-N 2.99Å; T298-T300 PolarHBondContact OG1-OG1 2.94Å; T300-P315 CarbonylContact O-C 3.53Å; T300-P315 WeakPolarHBondContact O-CA 3.45Å; T300-L316 PolarHBondContact O-N 3.35Å
301A91.9Very high95.2Very high0 Ų018.7 Ų18.70%010%0.097CC..EExtended strand (participates in β ladder)trans-152.8159.2-172.300000113.7T298 V313 R314T298-A301 PolarHBondContact N-O 2.89Å; T298-A301 PolarHBondContact OG1-N 3.1Å; T298-A301 PolarHBondContact OG1-O 2.73Å; T298-A301 VanDerWaalsContact OG1-O 3.1Å; A301-V313 HydrophobicContact CB-CG1 3.69Å; A301-R314 CarbonylContact C-O 3.59Å; A301-R314 VanDerWaalsContact CA-O 3.25Å; A301-R314 WeakPolarHBondContact CA-O 3.39Å; A301-R314 WeakPolarHBondContact CB-O 3.4Å
302V94.8Very high95.2Very high2 Ų217.7 Ų17.71%0.0129%0.092CC..EExtended strand (participates in β ladder)trans-98.7126.6161.6178.60000107.7I254 V262 L295 R314 L316I254-V302 HydrophobicContact CB-CG1 4.49Å; I254-V302 HydrophobicContact CD1-CG2 3.79Å; I254-V302 HydrophobicContact CG1-CG1 4.22Å; I254-V302 HydrophobicContact CG1-CG2 3.83Å; I254-V302 HydrophobicContact CG2-CG1 3.89Å; V262-V302 HydrophobicContact CG1-CG1 4.36Å; L295-V302 HydrophobicContact CD1-CG1 3.85Å; V302-R314 PolarHBondContact N-O 2.81Å; V302-R314 PolarHBondContact O-N 2.81Å; V302-L316 HydrophobicContact CG2-CD2 3.68Å
303V97.6Very high95.1Very high0 Ų017.7 Ų17.70%09%0.092CC..EExtended strand (participates in β ladder)trans-111.4125.1176.9-169.40000109.1M25 L34 F48 L295 V296 T298 L311 V312 V313M25-V303 HydrophobicContact CE-CG1 4.25Å; M25-V303 HydrophobicContact SD-CG1 4.02Å; L34-V303 HydrophobicContact CD2-CG1 3.82Å; F48-V303 HydrophobicContact CE1-CG2 3.48Å; F48-V303 VanDerWaalsContact CE1-CG2 3.48Å; F48-V303 HydrophobicContact CZ-CG1 4.28Å; F48-V303 HydrophobicContact CZ-CG2 3.7Å; L295-V303 CarbonylContact C-O 3.54Å; L295-V303 WeakPolarHBondContact CA-O 3.37Å; V296-V303 HydrophobicContact CB-CB 4.27Å; V296-V303 PolarHBondContact N-O 3.34Å; V296-V303 PolarHBondContact O-N 3.07Å; T298-V303 HydrophobicContact CG2-CG2 4.4Å; V303-L311 HydrophobicContact CG1-CD1 3.49Å; V303-L311 VanDerWaalsContact CG1-CD1 3.49Å; V303-L311 HydrophobicContact CG1-CG 4.05Å; V303-V312 CarbonylContact C-O 3.55Å; V303-V312 VanDerWaalsContact CA-O 3.3Å; V303-V312 WeakPolarHBondContact CA-O 3.26Å; V303-V313 HydrophobicContact CG1-CG2 4.12Å; V303-V313 HydrophobicContact CG2-CG1 4.3Å; V303-V313 HydrophobicContact CG2-CG2 4.28Å
304S98.3Very high94.9Very high3 Ų316.5 Ų16.52%0.0219%0.087CC..EExtended strand (participates in β ladder)trans-131.5150.3-177.655.80000112.1H288 A294 V312H288-S304 PolarHBondContact CE1-O 3.09Å; H288-S304 WeakPolarHBondContact NE2-CB 3.18Å; H288-S304 PolarHBondContact NE2-OG 2.95Å; A294-S304 WeakPolarHBondContact O-CA 3.39Å; S304-V312 PolarHBondContact N-O 3.19Å; S304-V312 PolarHBondContact O-N 2.86Å
305G97.9Very high94.4Very high0 Ų017.5 Ų17.50%09%0.093CC..EExtended strand (participates in β ladder)trans-159.8154.9179.400000112.6R293 A294R293-G305 PolarHBondContact N-O 2.87Å; A294-G305 PolarHBondContact N-O 2.88Å; A294-G305 PolarHBondContact O-N 2.85Å
306G96.6Very high93.6Very high0 Ų018.2 Ų18.20%010%0.097CC..  trans-170.4-144.4175.900000113.8I22 D291 D308 T309I22-G306 PolarHBondContact N-O 2.85Å; I22-G306 WeakPolarHBondContact O-CA 3.41Å; D291-G306 WeakPolarHBondContact O-CA 3.48Å; G306-D308 PolarHBondContact O-N 2.99Å; G306-T309 PolarHBondContact O-N 2.76Å; G306-T309 VanDerWaalsContact O-N 3.11Å
307M95.6Very high92Very high63 Ų6318.8 Ų18.831%0.3110%0.1SC..THydrogen-bonded Turntrans-65.6-22.3-173-177.5176.5-60.500113.9H290 D291 T309 L677 P678H290-M307 HydrophobicContact CB-CB 3.8Å; H290-M307 HydrophobicContact CB-CG 4.3Å; D291-M307 WeakPolarHBondContact OD1-CB 3.43Å; D291-M307 PolarHBondContact OD1-N 2.79Å; M307-T309 PolarHBondContact O-N 3.33Å; M307-L677 HydrophobicContact CG-CD2 4.49Å; M307-L677 WeakPolarHBondContact O-CD2 3.46Å; M307-P678 HydrophobicContact SD-CG 4.13Å
308D94.4Very high90.2Very high5 Ų523.7 Ų23.73%0.02713%0.127CC..THydrogen-bonded Turntrans-76.14.2175.170.8-0.8000114.4H288 S289 H290 G306 Q310 L677H288-D308 WeakPolarHBondContact CA-OD2 3.41Å; H288-D308 VanDerWaalsContact CB-OD2 3.23Å; H288-D308 WeakPolarHBondContact CB-OD2 3.34Å; H288-D308 IonicContact CE1-OD1 3.36Å; H288-D308 IonicContact CG-OD2 2.94Å; H288-D308 IonicContact ND1-OD1 2.72Å; H288-D308 PolarHBondContact ND1-OD1 2.9Å; H288-D308 IonicContact ND1-OD2 3.07Å; H288-D308 PolarHBondContact ND1-OD2 2.78Å; S289-D308 PolarHBondContact N-OD2 3.39Å; S289-D308 WeakPolarHBondContact OG-CB 3.36Å; H290-D308 HydrophobicContact CB-CB 4.19Å; G306-D308 PolarHBondContact O-N 2.99Å; D308-Q310 PolarHBondContact O-N 2.91Å; D308-Q310 PolarHBondContact OD1-N 3.12Å; D308-L677 HydrophobicContact CB-CD1 4.44Å
309T94.9Very high88.1Confident2 Ų230.7 Ų30.71%0.01216%0.157CC..  trans70.2-8171.178.60000115M18 P19 R38 G306 M307M18-T309 HydrophobicContact CE-CG2 4.3Å; P19-T309 WeakPolarHBondContact O-CG2 3.48Å; R38-T309 PolarHBondContact NH1-O 3.41Å; G306-T309 PolarHBondContact O-N 2.76Å; G306-T309 VanDerWaalsContact O-N 3.11Å; M307-T309 PolarHBondContact O-N 3.33Å
310Q94.8Very high86.4Confident21 Ų2128.2 Ų28.210%0.09815%0.145CC..  trans-87.6134.9-176.3-63.7-173.9-1200111.1D308 V312 A333D308-Q310 PolarHBondContact O-N 2.91Å; D308-Q310 PolarHBondContact OD1-N 3.12Å; Q310-V312 HydrophobicContact CB-CG2 4.36Å; Q310-A333 HydrophobicContact CG-CB 4.26Å
311L96.5Very high84.7Confident0 Ų032.5 Ų32.50%016%0.159CC..EExtended strand (participates in β ladder)trans-89.2119.1164.2-175.770.6000108.1I22 M25 L34 V36 F46 V303 K331 I332I22-L311 HydrophobicContact CD1-CB 3.94Å; I22-L311 HydrophobicContact CD1-CD1 4.05Å; M25-L311 HydrophobicContact CE-CD1 4.32Å; M25-L311 HydrophobicContact SD-CD1 3.37Å; M25-L311 WeakPolarHBondContact SD-CD1 3.05Å; L34-L311 HydrophobicContact CD2-CD1 4.16Å; L34-L311 HydrophobicContact CD2-CD2 4.11Å; V36-L311 HydrophobicContact CG2-CD1 4.31Å; V36-L311 HydrophobicContact CG2-CD2 4.37Å; F46-L311 HydrophobicContact CD1-CD2 4.37Å; F46-L311 HydrophobicContact CD2-CD2 4.2Å; F46-L311 HydrophobicContact CE1-CD2 4.23Å; F46-L311 HydrophobicContact CE2-CD2 4.05Å; F46-L311 HydrophobicContact CG-CD2 4.35Å; F46-L311 HydrophobicContact CZ-CD2 4.08Å; V303-L311 HydrophobicContact CG1-CD1 3.49Å; V303-L311 VanDerWaalsContact CG1-CD1 3.49Å; V303-L311 HydrophobicContact CG1-CG 4.05Å; L311-K331 WeakPolarHBondContact O-CA 2.89Å; L311-I332 HydrophobicContact CB-CB 4.26Å; L311-I332 HydrophobicContact CD2-CD1 4.23Å; L311-I332 PolarHBondContact N-O 2.54Å; L311-I332 PolarHBondContact O-N 3Å
312V96.1Very high82.5Confident0 Ų041.2 Ų41.20%020%0.197CC..EExtended strand (participates in β ladder)trans-110.3118.9-177.9179.10000108.9N287 H288 V303 S304 Q310 L329 H330 K331N287-V312 HydrophobicContact CB-CG1 3.9Å; H288-V312 WeakPolarHBondContact CE1-CG2 2.94Å; H288-V312 WeakPolarHBondContact NE2-CG2 3.11Å; V303-V312 CarbonylContact C-O 3.55Å; V303-V312 VanDerWaalsContact CA-O 3.3Å; V303-V312 WeakPolarHBondContact CA-O 3.26Å; S304-V312 PolarHBondContact N-O 3.19Å; S304-V312 PolarHBondContact O-N 2.86Å; Q310-V312 HydrophobicContact CB-CG2 4.36Å; V312-L329 HydrophobicContact CG1-CD1 3.56Å; V312-L329 HydrophobicContact CG1-CG 4.42Å; V312-H330 WeakPolarHBondContact CA-O 3.47Å; V312-K331 HydrophobicContact CG2-CG 4.27Å
313V94.7Very high80.1Confident0 Ų048.9 Ų48.90%024%0.239CC..EExtended strand (participates in β ladder)trans-107111.4174-175.40000108.4F48 Y52 A301 V303 H330F48-V313 HydrophobicContact CE1-CG1 4.28Å; F48-V313 HydrophobicContact CE1-CG2 4.27Å; F48-V313 HydrophobicContact CZ-CG2 4.03Å; Y52-V313 HydrophobicContact CD1-CG1 4.3Å; Y52-V313 HydrophobicContact CD1-CG2 4.31Å; Y52-V313 HydrophobicContact CE1-CG1 3.75Å; A301-V313 HydrophobicContact CB-CG1 3.69Å; V303-V313 HydrophobicContact CG1-CG2 4.12Å; V303-V313 HydrophobicContact CG2-CG1 4.3Å; V303-V313 HydrophobicContact CG2-CG2 4.28Å; V313-H330 HydrophobicContact CB-CB 4.21Å; V313-H330 PolarHBondContact N-O 3.1Å; V313-H330 PolarHBondContact O-N 3.49Å
314R91.9Very high77.9Confident30 Ų3051.7 Ų51.711%0.11326%0.256CS..EExtended strand (participates in β ladder)trans-109.4112.2179.6177179.8158.461.112.5109.9F285 A301 V302 L317 L329F285-R314 VanDerWaalsContact CE1-NE 3.27Å; F285-R314 VanDerWaalsContact CZ-NE 3.27Å; F285-R314 VanDerWaalsContact CZ-NH2 3.28Å; A301-R314 CarbonylContact C-O 3.59Å; A301-R314 VanDerWaalsContact CA-O 3.25Å; A301-R314 WeakPolarHBondContact CA-O 3.39Å; A301-R314 WeakPolarHBondContact CB-O 3.4Å; V302-R314 PolarHBondContact N-O 2.81Å; V302-R314 PolarHBondContact O-N 2.81Å; R314-L317 VanDerWaalsContact NH2-CG 3.35Å; R314-L329 HydrophobicContact CB-CD1 3.88Å; R314-L329 HydrophobicContact CG-CD1 4.37Å
315P87.7Confident75.6Confident22 Ų2255.2 Ų55.214%0.14327%0.272CS..EExtended strand (participates in β ladder)trans-59.6146.5175.2-26.436.5000113.4T300 V320 A328T300-P315 CarbonylContact O-C 3.53Å; T300-P315 WeakPolarHBondContact O-CA 3.45Å; P315-V320 HydrophobicContact CB-CG2 3.92Å; P315-A328 VanDerWaalsContact CD-O 3.22Å; P315-A328 WeakPolarHBondContact CD-O 3.36Å; P315-A328 HydrophobicContact CG-CB 3.9Å; P315-A328 VanDerWaalsContact CG-O 3.29Å; P315-A328 WeakPolarHBondContact CG-O 3.26Å
316L82.1Confident73.4Confident27 Ų2763.9 Ų63.914%0.14131%0.312CS..  trans-77.5131.1175.3-67.6168.3000110.4H297 T300 V302 D318 K319H297-L316 WeakPolarHBondContact CE1-CD1 3.19Å; T300-L316 PolarHBondContact O-N 3.35Å; V302-L316 HydrophobicContact CG2-CD2 3.68Å; L316-D318 VanDerWaalsContact C-N 3.31Å; L316-D318 PolarHBondContact O-N 2.95Å; L316-K319 PolarHBondContact O-N 2.98Å
317L62.5Low71.2Confident24 Ų2468.1 Ų68.113%0.12634%0.342CS..G310 helixtrans-69.2-19.6-164.2-65.7175.8000115.7R283 R314 K319 V320 Q325R283-L317 VanDerWaalsContact NE-CD1 3.34Å; R283-L317 VanDerWaalsContact NH1-CD1 3.26Å; R314-L317 VanDerWaalsContact NH2-CG 3.35Å; L317-K319 PolarHBondContact O-N 3.48Å; L317-K319 VanDerWaalsContact O-N 3.13Å; L317-V320 PolarHBondContact O-N 2.8Å; L317-Q325 HydrophobicContact CD2-CB 4.39Å; L317-Q325 HydrophobicContact CD2-CG 3.66Å
318D57.4Low69.9Low127 Ų12766.2 Ų66.268%0.67934%0.336SS*.G310 helixtrans-74.6-3.2-176.1-53.8-22.6000111.9R283 L316R283-D318 IonicContact NH2-OD1 3.49Å; L316-D318 VanDerWaalsContact C-N 3.31Å; L316-D318 PolarHBondContact O-N 2.95Å
319K50.9Low69.4Low153 Ų15367.8 Ų67.867%0.66534%0.344SS*.G310 helixtrans-123.37.3179.8-63.1-179.9-179.21710113.9D299 L316 L317D299-K319 PolarHBondContact O-NZ 3.42Å; L316-K319 PolarHBondContact O-N 2.98Å; L317-K319 PolarHBondContact O-N 3.48Å; L317-K319 VanDerWaalsContact O-N 3.13Å
320V51.8Low69Low38 Ų3869 Ų6923%0.2335%0.35CS..SBendtrans-125130-176.9-175.80000110.6P315 L317P315-V320 HydrophobicContact CB-CG2 3.92Å; L317-V320 PolarHBondContact O-N 2.8Å
321E50.9Low68.9Low165 Ų16571.3 Ų71.377%0.77136%0.36SS*.  trans-57.9138.1175.1-68.1-177.1167.700111.4N323 T324E321-N323 PolarHBondContact O-N 3.32Å; E321-T324 PolarHBondContact O-N 2.88Å; E321-T324 PolarHBondContact O-OG1 3.17Å; E321-T324 VanDerWaalsContact O-OG1 3.08Å
322K44.6Very low68.7Low183 Ų18371.8 Ų71.880%0.79636%0.362SS*.THydrogen-bonded Turntrans-53.3-22.4-168.3-87.2178.4174.9175.20116
323N45.4Very low68.4Low164 Ų16472.2 Ų72.288%0.87737%0.366SS*.THydrogen-bonded Turntrans-962.4-172.9-69.8-7.3000115E321E321-N323 PolarHBondContact O-N 3.32Å
324T51.2Low68.3Low59 Ų5972.6 Ų72.636%0.36237%0.367SS..  trans-121.414.9-175.6440000114.6E321 E326 S327 A328E321-T324 PolarHBondContact O-N 2.88Å; E321-T324 PolarHBondContact O-OG1 3.17Å; E321-T324 VanDerWaalsContact O-OG1 3.08Å; T324-E326 PolarHBondContact O-N 2.87Å; T324-S327 WeakPolarHBondContact CA-OG 3.3Å; T324-S327 VanDerWaalsContact CB-OG 3.29Å; T324-S327 WeakPolarHBondContact CB-OG 3.48Å; T324-S327 PolarHBondContact O-N 3.32Å; T324-S327 PolarHBondContact O-OG 2.6Å; T324-A328 WeakPolarHBondContact O-CB 3.09Å; T324-A328 PolarHBondContact O-N 3.02Å; T324-A328 VanDerWaalsContact O-N 3.07Å
325Q50.2Low68.2Low76 Ų7671.9 Ų71.936%0.35537%0.367SS..THydrogen-bonded Turntrans-62.7-41.3-172-64.9-174.21.900114.4L317L317-Q325 HydrophobicContact CD2-CB 4.39Å; L317-Q325 HydrophobicContact CD2-CG 3.66Å
326E49.9Very low68.5Low183 Ų18371.8 Ų71.886%0.85536%0.364SS*.THydrogen-bonded Turntrans-77.8-32.4176-71.7-174.2165.100112T324 A328 L329T324-E326 PolarHBondContact O-N 2.87Å; E326-A328 PolarHBondContact O-N 3.11Å; E326-L329 PolarHBondContact O-N 3.18Å
327S51.9Low68.8Low88 Ų8874.1 Ų74.162%0.61537%0.371SS*.THydrogen-bonded Turntrans-71.4-15177.952.40000114.1T324T324-S327 WeakPolarHBondContact CA-OG 3.3Å; T324-S327 VanDerWaalsContact CB-OG 3.29Å; T324-S327 WeakPolarHBondContact CB-OG 3.48Å; T324-S327 PolarHBondContact O-N 3.32Å; T324-S327 PolarHBondContact O-OG 2.6Å
328A67.2Low70Confident23 Ų2376.3 Ų76.319%0.1938%0.383CS..THydrogen-bonded Turntrans-99.4-3.3178.900000113.4P315 T324 E326 H330P315-A328 VanDerWaalsContact CD-O 3.22Å; P315-A328 WeakPolarHBondContact CD-O 3.36Å; P315-A328 HydrophobicContact CG-CB 3.9Å; P315-A328 VanDerWaalsContact CG-O 3.29Å; P315-A328 WeakPolarHBondContact CG-O 3.26Å; T324-A328 WeakPolarHBondContact O-CB 3.09Å; T324-A328 PolarHBondContact O-N 3.02Å; T324-A328 VanDerWaalsContact O-N 3.07Å; E326-A328 PolarHBondContact O-N 3.11Å; A328-H330 PolarHBondContact O-CE1 3.41Å; A328-H330 PolarHBondContact O-N 3.43Å; A328-H330 PolarHBondContact O-ND1 2.86Å
329L83.6Confident71.8Confident38 Ų3870.8 Ų70.820%0.19935%0.353CS..  trans-73.4119.7174.4-178.870.7000109.5V312 R314 E326 K331V312-L329 HydrophobicContact CG1-CD1 3.56Å; V312-L329 HydrophobicContact CG1-CG 4.42Å; R314-L329 HydrophobicContact CB-CD1 3.88Å; R314-L329 HydrophobicContact CG-CD1 4.37Å; E326-L329 PolarHBondContact O-N 3.18Å; L329-K331 HydrophobicContact CD2-CG 4.47Å; L329-K331 HydrophobicContact CG-CG 4.43Å
330H88.1Confident74Confident27 Ų2763.6 Ų63.613%0.12532%0.322CS..EExtended strand (participates in β ladder)trans-101.4130.9176.3-6364.6000109.8Y52 V312 V313 A328 D582Y52-H330 AromaticContact CD2-CD2 3.91Å; Y52-H330 AromaticContact CE2-CD2 3.94Å; Y52-H330 AromaticContact CE2-CG 3.97Å; Y52-H330 AromaticContact CE2-NE2 3.99Å; V312-H330 WeakPolarHBondContact CA-O 3.47Å; V313-H330 HydrophobicContact CB-CB 4.21Å; V313-H330 PolarHBondContact N-O 3.1Å; V313-H330 PolarHBondContact O-N 3.49Å; A328-H330 PolarHBondContact O-CE1 3.41Å; A328-H330 PolarHBondContact O-N 3.43Å; A328-H330 PolarHBondContact O-ND1 2.86Å; H330-D582 VanDerWaalsContact CD2-CB 3.43Å; H330-D582 WeakPolarHBondContact CD2-CB 3.3Å
331K91.1Very high76Confident71 Ų7163.1 Ų63.131%0.30932%0.32SS..EExtended strand (participates in β ladder)trans-122106.2175.8-65.6-165.3170.5-158.70110N287 L311 V312 L329N287-K331 PolarHBondContact O-NZ 3.44Å; L311-K331 WeakPolarHBondContact O-CA 2.89Å; V312-K331 HydrophobicContact CG2-CG 4.27Å; L329-K331 HydrophobicContact CD2-CG 4.47Å; L329-K331 HydrophobicContact CG-CG 4.43Å
332I93.1Very high78.1Confident10 Ų1055.9 Ų55.95%0.05129%0.288CS..EExtended strand (participates in β ladder)trans-95106.4177.7-57.5165.8000107.8F46 L311F46-I332 HydrophobicContact CD1-CD1 4.2Å; F46-I332 HydrophobicContact CE1-CD1 3.98Å; F46-I332 HydrophobicContact CE1-CG2 4.12Å; F46-I332 HydrophobicContact CZ-CG2 4.5Å; L311-I332 HydrophobicContact CB-CB 4.26Å; L311-I332 HydrophobicContact CD2-CD1 4.23Å; L311-I332 PolarHBondContact N-O 2.54Å; L311-I332 PolarHBondContact O-N 3Å
333A90.1Very high80.6Confident9 Ų947.2 Ų47.27%0.07425%0.25CS..  trans-101.8-28.1-175.700000114.3P19 Q310 L670P19-A333 WeakPolarHBondContact CG-O 3.19Å; Q310-A333 HydrophobicContact CG-CB 4.26Å; A333-L670 HydrophobicContact CB-CD2 3.76Å
334F92Very high82.7Confident7 Ų742.2 Ų42.23%0.03122%0.221CC..SBendtrans-127.2150.8-175.1-64.3-73000109.6Y17 P19 V603 H651 L653 R668 L670 I673Y17-F334 HydrophobicContact CD1-CD1 4.25Å; Y17-F334 HydrophobicContact CD1-CE1 4.46Å; Y17-F334 HydrophobicContact CE1-CD1 4.4Å; P19-F334 HydrophobicContact CG-CD1 4.04Å; P19-F334 HydrophobicContact CG-CE1 4.1Å; F334-V603 HydrophobicContact CD2-CG1 4.17Å; F334-H651 HydrophobicContact CD2-CB 4Å; F334-H651 HydrophobicContact CE2-CB 3.44Å; F334-H651 VanDerWaalsContact CE2-CB 3.44Å; F334-H651 AromaticContact CE2-CD2 3.94Å; F334-H651 AromaticContact CE2-CG 3.76Å; F334-H651 HydrophobicContact CZ-CB 4.35Å; F334-L653 HydrophobicContact CB-CD2 3.99Å; F334-L653 HydrophobicContact CD1-CD2 3.71Å; F334-L653 HydrophobicContact CD2-CD2 4.24Å; F334-L653 HydrophobicContact CE1-CD2 4.26Å; F334-L653 HydrophobicContact CG-CD2 3.7Å; F334-R668 HydrophobicContact CE1-CB 3.93Å; F334-R668 HydrophobicContact CE1-CG 3.67Å; F334-R668 HydrophobicContact CZ-CB 3.82Å; F334-R668 HydrophobicContact CZ-CG 3.72Å; F334-R668 WeakPolarHBondContact CZ-O 3.21Å; F334-L670 HydrophobicContact CE2-CD2 4.04Å; F334-L670 HydrophobicContact CZ-CD2 4.13Å; F334-I673 HydrophobicContact CZ-CG1 4.41Å
335P91.4Very high84.6Confident16 Ų1644.6 Ų44.610%0.10423%0.226CC..  trans-65.3147.1176.730-35.7000110.1Y17 Q54 R337 L339Y17-P335 HydrophobicContact CE1-CG 4.42Å; Q54-P335 VanDerWaalsContact OE1-CA 3.27Å; P335-R337 HydrophobicContact CB-CG 4.19Å; P335-R337 PolarHBondContact O-N 3.21Å; P335-L339 HydrophobicContact CG-CD1 3.77Å; P335-L339 HydrophobicContact CG-CG 4.26Å
336H92.3Very high86.4Confident19 Ų1943 Ų439%0.08823%0.226CC..SBendtrans-77.9-9.6179.8-58.9170.1000112.6F53 Q54 P584F53-H336 AromaticContact CD2-ND1 3.62Å; F53-H336 HydrophobicContact CE2-CB 4.14Å; Q54-H336 HydrophobicContact CB-CB 4.11Å; Q54-H336 PolarHBondContact N-ND1 3.36Å; Q54-H336 VanDerWaalsContact N-ND1 3.16Å; H336-P584 HydrophobicContact CB-CG 4.24Å; H336-P584 WeakPolarHBondContact ND1-CG 3.44Å
337R88.3Confident88.4Confident76 Ų7635 Ų3529%0.28719%0.193SC..SBendtrans-80.4150.1172.874.5-174.5174.5-171.7-4.8111.3P335 L339P335-R337 HydrophobicContact CB-CG 4.19Å; P335-R337 PolarHBondContact O-N 3.21Å; R337-L339 HydrophobicContact CG-CD2 4.3Å; R337-L339 PolarHBondContact O-N 3.36Å
338N88.2Confident90.5Very high71 Ų7131 Ų3138%0.3816%0.164SC..  trans-75.5127.6177.6-167.74.3000111.5V340N338-V340 VanDerWaalsContact CG-O 3.24Å; N338-V340 PolarHBondContact ND2-O 3.23Å; N338-V340 PolarHBondContact OD1-N 3.3Å; N338-V340 PolarHBondContact OD1-O 3.38Å
339L94.9Very high91.9Very high10 Ų1029.9 Ų29.95%0.05216%0.155CC..  trans-104.6-0.4175.7-61.1177.6000112.8F15 Y17 P335 R337 Q352F15-L339 HydrophobicContact CE1-CB 4.27Å; F15-L339 HydrophobicContact CZ-CB 4.18Å; Y17-L339 HydrophobicContact CD1-CD1 3.96Å; Y17-L339 HydrophobicContact CD2-CD1 3.85Å; Y17-L339 HydrophobicContact CE1-CD1 3.64Å; Y17-L339 HydrophobicContact CE2-CD1 3.53Å; Y17-L339 HydrophobicContact CG-CD1 4.06Å; Y17-L339 VanDerWaalsContact CZ-CD1 3.42Å; P335-L339 HydrophobicContact CG-CD1 3.77Å; P335-L339 HydrophobicContact CG-CG 4.26Å; R337-L339 HydrophobicContact CG-CD2 4.3Å; R337-L339 PolarHBondContact O-N 3.36Å; L339-Q352 WeakPolarHBondContact O-CB 3.47Å; L339-Q352 PolarHBondContact O-N 2.66Å
340V96.6Very high92.6Very high3 Ų328 Ų282%0.01815%0.146CC..EExtended strand (participates in β ladder)trans-123122.9-175.8-176.40000109.8F15 N338 L349 L350 F351 V666F15-V340 HydrophobicContact CD1-CG2 4Å; F15-V340 HydrophobicContact CE1-CG2 3.78Å; N338-V340 VanDerWaalsContact CG-O 3.24Å; N338-V340 PolarHBondContact ND2-O 3.23Å; N338-V340 PolarHBondContact OD1-N 3.3Å; N338-V340 PolarHBondContact OD1-O 3.38Å; V340-L349 HydrophobicContact CG1-CD2 4.28Å; V340-L350 WeakPolarHBondContact CA-O 3.48Å; V340-F351 HydrophobicContact CG1-CD1 4.03Å; V340-F351 HydrophobicContact CG1-CE1 3.95Å; V340-F351 HydrophobicContact CG2-CD1 4.04Å; V340-F351 HydrophobicContact CG2-CE1 4.32Å; V340-V666 HydrophobicContact CG1-CG2 4.14Å; V340-V666 HydrophobicContact CG2-CG1 4.22Å
341S95.6Very high93.1Very high27 Ų2726.8 Ų26.819%0.18914%0.14CC..EExtended strand (participates in β ladder)trans-107.3137.2169.7-163.30000110.3L350 L400S341-L350 PolarHBondContact N-O 3.24Å; S341-L350 PolarHBondContact O-N 3.01Å; S341-L400 PolarHBondContact OG-N 3.38Å
342C95.3Very high93.4Very high14 Ų1423.7 Ų23.710%0.09513%0.126CC..EExtended strand (participates in β ladder)trans-117.8121.4-177-176.80000110.9K344 L349 N656 L658C342-K344 PolarHBondContact O-N 3.47Å; C342-K344 VanDerWaalsContact O-N 3.15Å; C342-L349 HydrophobicContact CB-CD2 3.96Å; C342-N656 HydrophobicContact CB-CB 3.91Å; C342-L658 VanDerWaalsContact SG-CD2 3.51Å
343A95.4Very high93.5Very high0 Ų024 Ų240%013%0.128CC..EExtended strand (participates in β ladder)trans-82.387.5169.600000109.4K345 A346 G347 L348 L400 S401 P402A343-K345 PolarHBondContact O-N 3.35Å; A343-A346 HydrophobicContact CB-CB 4.1Å; A343-A346 PolarHBondContact O-N 3.5Å; A343-G347 PolarHBondContact O-N 3.13Å; A343-L348 HydrophobicContact CB-CB 4.06Å; A343-L348 PolarHBondContact N-O 2.98Å; A343-L400 HydrophobicContact CB-CD2 3.51Å; A343-L400 HydrophobicContact CB-CG 4.02Å; A343-S401 WeakPolarHBondContact CB-O 3.48Å; A343-P402 CarbonylContact C-O 3.55Å
344K90.8Very high93.8Very high59 Ų5925.1 Ų25.126%0.25713%0.134SC..THydrogen-bonded Turntrans-50.7-34-174-61.4-173.3-177.8-1720114.6C342 P402 E496 L657 E659C342-K344 PolarHBondContact O-N 3.47Å; C342-K344 VanDerWaalsContact O-N 3.15Å; K344-P402 PolarHBondContact N-O 2.9Å; K344-E496 IonicContact NZ-OE1 2.73Å; K344-E496 PolarHBondContact NZ-OE1 3.31Å; K344-L657 WeakPolarHBondContact CD-O 3.38Å; K344-E659 PolarHBondContact O-N 2.91Å
345K89.9Confident93.9Very high109 Ų10928.1 Ų28.147%0.47415%0.15SC..THydrogen-bonded Turntrans-86-25.6-177.4-48-169.3173.4176.20113.5A343 P402 S449 E659A343-K345 PolarHBondContact O-N 3.35Å; K345-P402 WeakPolarHBondContact CB-O 3.27Å; K345-P402 HydrophobicContact CG-CB 4.38Å; K345-P402 PolarHBondContact N-O 3.35Å; K345-S449 PolarHBondContact NZ-O 3.34Å; K345-E659 WeakPolarHBondContact CA-OE2 3.34Å; K345-E659 VanDerWaalsContact CB-OE2 3.31Å; K345-E659 WeakPolarHBondContact CB-OE2 3.34Å; K345-E659 VanDerWaalsContact CG-OE2 3.23Å; K345-E659 WeakPolarHBondContact CG-OE2 3.33Å
346A89.6Confident94.1Very high42 Ų4228.3 Ų28.335%0.34715%0.15SC..THydrogen-bonded Turntrans-104.7-8.4-174.400000113.5A343 L348A343-A346 HydrophobicContact CB-CB 4.1Å; A343-A346 PolarHBondContact O-N 3.5Å; A346-L348 VanDerWaalsContact C-N 3.31Å; A346-L348 HydrophobicContact CB-CD1 3.92Å; A346-L348 HydrophobicContact CB-CG 3.88Å; A346-L348 PolarHBondContact O-N 3Å
347G91.9Very high94.4Very high16 Ų1627.5 Ų27.517%0.16515%0.146CC..THydrogen-bonded Turntrans63.336.1-177.100000113A343 L362A343-G347 PolarHBondContact O-N 3.13Å; G347-L362 WeakPolarHBondContact O-CG 3.49Å; G347-L362 PolarHBondContact O-N 2.86Å; G347-L362 VanDerWaalsContact O-N 3.15Å
348L95.3Very high94.8Very high3 Ų324.3 Ų24.32%0.01614%0.135CC..EExtended strand (participates in β ladder)trans-111.1147.4179.9-51.6172.7000111.4A343 A346 L359 W360 R361 L384 L400 L422A343-L348 HydrophobicContact CB-CB 4.06Å; A343-L348 PolarHBondContact N-O 2.98Å; A346-L348 VanDerWaalsContact C-N 3.31Å; A346-L348 HydrophobicContact CB-CD1 3.92Å; A346-L348 HydrophobicContact CB-CG 3.88Å; A346-L348 PolarHBondContact O-N 3Å; L348-L359 HydrophobicContact CB-CD1 4.24Å; L348-W360 CarbonylContact C-O 3.54Å; L348-W360 VanDerWaalsContact CA-O 3.25Å; L348-W360 WeakPolarHBondContact CA-O 3.37Å; L348-R361 HydrophobicContact CD2-CB 3.93Å; L348-R361 HydrophobicContact CD2-CG 4.01Å; L348-L384 HydrophobicContact CD2-CD1 3.77Å; L348-L400 HydrophobicContact CB-CD2 4.04Å; L348-L422 HydrophobicContact CD1-CD1 3.24Å; L348-L422 HydrophobicContact CD2-CD1 4.49Å; L348-L422 HydrophobicContact CG-CD1 4.47Å
349L97.1Very high95.2Very high0 Ų021 Ų210%012%0.117CC..EExtended strand (participates in β ladder)trans-118133.1174-64179000110V12 V340 C342 F351 L359 W360 L362 V664 V666V12-L349 HydrophobicContact CG1-CD1 4.21Å; V12-L349 HydrophobicContact CG2-CD1 4.01Å; V340-L349 HydrophobicContact CG1-CD2 4.28Å; C342-L349 HydrophobicContact CB-CD2 3.96Å; L349-F351 HydrophobicContact CB-CD1 4.47Å; L349-F351 HydrophobicContact CB-CE1 3.81Å; L349-F351 HydrophobicContact CB-CZ 4.03Å; L349-F351 HydrophobicContact CD1-CE1 3.95Å; L349-F351 HydrophobicContact CD1-CZ 3.86Å; L349-F351 HydrophobicContact CG-CE1 4.46Å; L349-L359 CarbonylContact O-C 3.56Å; L349-L359 WeakPolarHBondContact O-CA 3.48Å; L349-W360 HydrophobicContact CB-CB 4.48Å; L349-W360 PolarHBondContact N-O 2.9Å; L349-W360 PolarHBondContact O-N 3.17Å; L349-L362 HydrophobicContact CD1-CD2 3.69Å; L349-L362 HydrophobicContact CD1-CG 4.5Å; L349-L362 HydrophobicContact CG-CD2 4.15Å; L349-L362 HydrophobicContact CG-CG 4.45Å; L349-V664 HydrophobicContact CD1-CG1 3.98Å; L349-V664 HydrophobicContact CD2-CG1 4.08Å; L349-V666 HydrophobicContact CD1-CG2 4.26Å
350L97.8Very high95.3Very high0 Ų022.3 Ų22.30%012%0.121CC..EExtended strand (participates in β ladder)trans-107.4120.7169.1-178.969.1000108.3V340 S341 L357 E358 L359 L400 L407V340-L350 WeakPolarHBondContact CA-O 3.48Å; S341-L350 PolarHBondContact N-O 3.24Å; S341-L350 PolarHBondContact O-N 3.01Å; L350-L357 HydrophobicContact CD1-CB 3.97Å; L350-L357 HydrophobicContact CD1-CD1 4.42Å; L350-E358 CarbonylContact C-O 3.55Å; L350-E358 WeakPolarHBondContact CA-O 3.31Å; L350-L359 HydrophobicContact CB-CD1 4.33Å; L350-L359 HydrophobicContact CD1-CB 4.44Å; L350-L359 HydrophobicContact CD1-CD1 4.33Å; L350-L400 HydrophobicContact CB-CB 4.04Å; L350-L400 HydrophobicContact CB-CD2 4.12Å; L350-L400 HydrophobicContact CD2-CB 4.07Å; L350-L407 HydrophobicContact CD1-CD1 3.61Å; L350-L407 HydrophobicContact CD1-CG 4.39Å; L350-L407 HydrophobicContact CD2-CD1 4.25Å; L350-L407 HydrophobicContact CD2-CG 4.15Å
351F98.1Very high95.2Very high0 Ų024 Ų240%013%0.127CC..EExtended strand (participates in β ladder)trans-101.9132175.1-61.5-29.9000110.4V12 F14 F15 V340 L349 F353 L357 E358 W360 V666V12-F351 HydrophobicContact CG1-CZ 3.94Å; F14-F351 AromaticContact CD2-CE2 3.75Å; F14-F351 HydrophobicContact CD2-CE2 3.75Å; F14-F351 HydrophobicContact CD2-CZ 4.25Å; F14-F351 AromaticContact CE2-CE2 3.53Å; F14-F351 HydrophobicContact CE2-CE2 3.53Å; F14-F351 AromaticContact CE2-CZ 3.74Å; F14-F351 HydrophobicContact CE2-CZ 3.74Å; F15-F351 HydrophobicContact CB-CD1 4.27Å; F15-F351 HydrophobicContact CB-CD2 3.98Å; F15-F351 HydrophobicContact CB-CE1 4.1Å; F15-F351 HydrophobicContact CB-CE2 3.79Å; F15-F351 HydrophobicContact CB-CG 4.24Å; F15-F351 HydrophobicContact CB-CZ 3.87Å; F15-F351 HydrophobicContact CD1-CD1 4.18Å; F15-F351 HydrophobicContact CD1-CE1 4.5Å; F15-F351 HydrophobicContact CD1-CG 4.46Å; F15-F351 HydrophobicContact CD2-CB 3.64Å; F15-F351 HydrophobicContact CD2-CD1 4.1Å; F15-F351 AromaticContact CD2-CD2 3.73Å; F15-F351 HydrophobicContact CD2-CD2 3.73Å; F15-F351 HydrophobicContact CD2-CE2 4.43Å; F15-F351 AromaticContact CD2-CG 3.56Å; F15-F351 HydrophobicContact CD2-CG 3.56Å; F15-F351 HydrophobicContact CE2-CB 3.53Å; F15-F351 HydrophobicContact CE2-CD1 4.47Å; F15-F351 HydrophobicContact CE2-CD2 4.49Å; F15-F351 AromaticContact CE2-CG 3.95Å; F15-F351 HydrophobicContact CE2-CG 3.95Å; F15-F351 HydrophobicContact CG-CB 4.36Å; F15-F351 AromaticContact CG-CD1 3.94Å; F15-F351 HydrophobicContact CG-CD1 3.94Å; F15-F351 HydrophobicContact CG-CD2 4.02Å; F15-F351 HydrophobicContact CG-CE1 4.24Å; F15-F351 HydrophobicContact CG-CE2 4.31Å; F15-F351 AromaticContact CG-CG 3.84Å; F15-F351 HydrophobicContact CG-CG 3.84Å; F15-F351 HydrophobicContact CG-CZ 4.43Å; F15-F351 HydrophobicContact CZ-CB 4.14Å; V340-F351 HydrophobicContact CG1-CD1 4.03Å; V340-F351 HydrophobicContact CG1-CE1 3.95Å; V340-F351 HydrophobicContact CG2-CD1 4.04Å; V340-F351 HydrophobicContact CG2-CE1 4.32Å; L349-F351 HydrophobicContact CB-CD1 4.47Å; L349-F351 HydrophobicContact CB-CE1 3.81Å; L349-F351 HydrophobicContact CB-CZ 4.03Å; L349-F351 HydrophobicContact CD1-CE1 3.95Å; L349-F351 HydrophobicContact CD1-CZ 3.86Å; L349-F351 HydrophobicContact CG-CE1 4.46Å; F351-F353 HydrophobicContact CB-CE2 4.01Å; F351-L357 WeakPolarHBondContact O-CA 3.21Å; F351-E358 HydrophobicContact CB-CB 4.4Å; F351-E358 PolarHBondContact N-O 2.83Å; F351-E358 PolarHBondContact O-N 2.87Å; F351-W360 AromaticContact CD2-CD1 3.45Å; F351-W360 VanDerWaalsContact CD2-CD1 3.45Å; F351-W360 HydrophobicContact CD2-CG 4.32Å; F351-W360 AromaticContact CD2-NE1 3.64Å; F351-W360 HydrophobicContact CE2-CB 4.5Å; F351-W360 AromaticContact CE2-CD1 3.51Å; F351-W360 HydrophobicContact CE2-CD2 4.49Å; F351-W360 AromaticContact CE2-CG 3.95Å; F351-W360 HydrophobicContact CE2-CG 3.95Å; F351-W360 AromaticContact CE2-NE1 3.81Å; F351-V666 HydrophobicContact CE1-CG1 4.39Å; F351-V666 HydrophobicContact CE1-CG2 4.48Å
352Q97.4Very high95Very high6 Ų623.3 Ų23.33%0.02812%0.121CC..EExtended strand (participates in β ladder)trans-101.5121.5177.3-176.4177.8-42.400111.4L339 L357 I395 C396 C397 S398L339-Q352 WeakPolarHBondContact O-CB 3.47Å; L339-Q352 PolarHBondContact O-N 2.66Å; Q352-L357 HydrophobicContact CB-CD2 3.89Å; Q352-L357 HydrophobicContact CG-CD2 3.87Å; Q352-I395 HydrophobicContact CG-CB 4.25Å; Q352-I395 HydrophobicContact CG-CG2 3.92Å; Q352-I395 PolarHBondContact NE2-O 3.16Å; Q352-C396 PolarHBondContact NE2-O 2.66Å; Q352-C397 VanDerWaalsContact OE1-C 3.28Å; Q352-S398 PolarHBondContact OE1-OG 2.9Å
353F96.3Very high94.7Very high17 Ų1723.2 Ų23.28%0.07512%0.123CC..  trans-106.5167.4164.7-60.3-97.4000109.2F15 D16 Y17 F351 D355 H356 E358F15-F353 HydrophobicContact CD2-CE1 4.31Å; F15-F353 HydrophobicContact CD2-CE2 4.13Å; F15-F353 AromaticContact CD2-CZ 3.67Å; F15-F353 HydrophobicContact CD2-CZ 3.67Å; F15-F353 HydrophobicContact CE2-CD2 4.38Å; F15-F353 AromaticContact CE2-CE1 3.91Å; F15-F353 HydrophobicContact CE2-CE1 3.91Å; F15-F353 AromaticContact CE2-CE2 3.75Å; F15-F353 HydrophobicContact CE2-CE2 3.75Å; F15-F353 AromaticContact CE2-CZ 3.5Å; F15-F353 HydrophobicContact CE2-CZ 3.5Å; F15-F353 VanDerWaalsContact CE2-CZ 3.5Å; D16-F353 WeakPolarHBondContact OD1-CE1 3.39Å; D16-F353 WeakPolarHBondContact OD1-CZ 3.37Å; Y17-F353 HydrophobicContact CD2-CD1 4.46Å; F351-F353 HydrophobicContact CB-CE2 4.01Å; F353-D355 VanDerWaalsContact C-N 3.31Å; F353-D355 PolarHBondContact O-N 3.29Å; F353-H356 WeakPolarHBondContact CA-O 3.25Å; F353-H356 WeakPolarHBondContact CB-O 3.26Å; F353-H356 AromaticContact CD1-CE1 3.95Å; F353-H356 AromaticContact CD2-CD2 3.81Å; F353-H356 AromaticContact CD2-CE1 3.7Å; F353-H356 AromaticContact CD2-NE2 3.41Å; F353-H356 WeakPolarHBondContact CD2-NE2 3.3Å; F353-H356 AromaticContact CE2-NE2 3.76Å; F353-H356 AromaticContact CG-CE1 3.5Å; F353-H356 VanDerWaalsContact CG-CE1 3.5Å; F353-H356 WeakPolarHBondContact CG-CE1 3.41Å; F353-H356 AromaticContact CG-NE2 3.73Å; F353-H356 PolarHBondContact N-O 2.9Å; F353-E358 HydrophobicContact CD2-CG 4.32Å; F353-E358 HydrophobicContact CE2-CB 4.34Å; F353-E358 HydrophobicContact CE2-CG 3.8Å
354P94.8Very high94.3Very high33 Ų3327.9 Ų27.921%0.21415%0.145CC..SBendtrans-58.9-40175.7-25.836000113.3H394 I395P354-H394 HydrophobicContact CB-CB 4.08Å; P354-H394 CarbonylContact O-C 3.56Å; P354-H394 WeakPolarHBondContact O-CA 3.26Å; P354-H394 VanDerWaalsContact O-CB 3.32Å; P354-H394 WeakPolarHBondContact O-CB 3.29Å; P354-I395 PolarHBondContact O-N 3.44Å
355D94.5Very high94Very high69 Ų6926.2 Ų26.237%0.36914%0.14SC..SBendtrans-109.1-9.5-170.169.3-37.6000114.3F353 I389F353-D355 VanDerWaalsContact C-N 3.31Å; F353-D355 PolarHBondContact O-N 3.29Å; D355-I389 VanDerWaalsContact O-CG1 3.25Å; D355-I389 WeakPolarHBondContact O-CG1 3.49Å; D355-I389 WeakPolarHBondContact O-CG2 3.37Å; D355-I389 PolarHBondContact O-N 3.35Å; D355-I389 VanDerWaalsContact O-N 3.14Å
356H96.6Very high93.3Very high20 Ų2026.3 Ų26.39%0.09315%0.146CC..EExtended strand (participates in β ladder)trans-158.3170.2179.968.9-78.7000113.2F353 E358 L387F353-H356 WeakPolarHBondContact CA-O 3.25Å; F353-H356 WeakPolarHBondContact CB-O 3.26Å; F353-H356 AromaticContact CD1-CE1 3.95Å; F353-H356 AromaticContact CD2-CD2 3.81Å; F353-H356 AromaticContact CD2-CE1 3.7Å; F353-H356 AromaticContact CD2-NE2 3.41Å; F353-H356 WeakPolarHBondContact CD2-NE2 3.3Å; F353-H356 AromaticContact CE2-NE2 3.76Å; F353-H356 AromaticContact CG-CE1 3.5Å; F353-H356 VanDerWaalsContact CG-CE1 3.5Å; F353-H356 WeakPolarHBondContact CG-CE1 3.41Å; F353-H356 AromaticContact CG-NE2 3.73Å; F353-H356 PolarHBondContact N-O 2.9Å; H356-E358 IonicContact NE2-OE1 2.96Å; H356-L387 WeakPolarHBondContact CA-O 3.48Å; H356-L387 WeakPolarHBondContact CB-O 3.44Å
357L97.8Very high92.6Very high2 Ų233 Ų331%0.0116%0.162CC..EExtended strand (participates in β ladder)trans-119.8145.5171.1-59.2174000110.2L350 F351 Q352 Q386 L387 I395 L407 Y409L350-L357 HydrophobicContact CD1-CB 3.97Å; L350-L357 HydrophobicContact CD1-CD1 4.42Å; F351-L357 WeakPolarHBondContact O-CA 3.21Å; Q352-L357 HydrophobicContact CB-CD2 3.89Å; Q352-L357 HydrophobicContact CG-CD2 3.87Å; L357-Q386 CarbonylContact O-C 3.45Å; L357-Q386 WeakPolarHBondContact O-CA 3.42Å; L357-L387 HydrophobicContact CB-CB 4.41Å; L357-L387 PolarHBondContact N-O 3.01Å; L357-L387 PolarHBondContact O-N 3.3Å; L357-I395 HydrophobicContact CD1-CD1 4.32Å; L357-I395 HydrophobicContact CD2-CD1 3.47Å; L357-I395 VanDerWaalsContact CD2-CD1 3.47Å; L357-I395 HydrophobicContact CG-CD1 3.57Å; L357-L407 HydrophobicContact CD1-CD2 3.94Å; L357-Y409 HydrophobicContact CD1-CD1 3.67Å; L357-Y409 HydrophobicContact CD1-CE1 4.46Å; L357-Y409 HydrophobicContact CD1-CG 4.04Å
358E97.6Very high91.8Very high10 Ų1038.3 Ų38.35%0.04719%0.187CC..EExtended strand (participates in β ladder)trans-120.2127170.8-60-161.1139.100111.5L350 F351 F353 H356 W360 K383 I385 Q386L350-E358 CarbonylContact C-O 3.55Å; L350-E358 WeakPolarHBondContact CA-O 3.31Å; F351-E358 HydrophobicContact CB-CB 4.4Å; F351-E358 PolarHBondContact N-O 2.83Å; F351-E358 PolarHBondContact O-N 2.87Å; F353-E358 HydrophobicContact CD2-CG 4.32Å; F353-E358 HydrophobicContact CE2-CB 4.34Å; F353-E358 HydrophobicContact CE2-CG 3.8Å; H356-E358 IonicContact NE2-OE1 2.96Å; E358-W360 PolarHBondContact OE2-NE1 2.96Å; E358-K383 HydrophobicContact CB-CD 4.39Å; E358-K383 HydrophobicContact CG-CD 4.22Å; E358-K383 VanDerWaalsContact OE1-CD 3.25Å; E358-K383 WeakPolarHBondContact OE1-CD 3.37Å; E358-K383 IonicContact OE1-NZ 2.76Å; E358-K383 PolarHBondContact OE1-NZ 2.76Å; E358-I385 CarbonylContact C-O 3.56Å; E358-I385 WeakPolarHBondContact CA-O 3.24Å; E358-Q386 HydrophobicContact CG-CG 4.29Å
359L96.9Very high90.6Very high2 Ų239.2 Ų39.21%0.0120%0.197CC..EExtended strand (participates in β ladder)trans-102.6125.2173.8-173.872.3000109.5L348 L349 L350 L384 I385 L400 L420L348-L359 HydrophobicContact CB-CD1 4.24Å; L349-L359 CarbonylContact O-C 3.56Å; L349-L359 WeakPolarHBondContact O-CA 3.48Å; L350-L359 HydrophobicContact CB-CD1 4.33Å; L350-L359 HydrophobicContact CD1-CB 4.44Å; L350-L359 HydrophobicContact CD1-CD1 4.33Å; L359-L384 HydrophobicContact CD2-CB 4.45Å; L359-L384 HydrophobicContact CD2-CD1 4.31Å; L359-L384 HydrophobicContact CG-CD1 4.46Å; L359-L384 WeakPolarHBondContact O-CB 3.17Å; L359-L384 PolarHBondContact O-N 2.91Å; L359-I385 HydrophobicContact CB-CB 3.97Å; L359-I385 HydrophobicContact CB-CG1 4.34Å; L359-I385 HydrophobicContact CD2-CD1 3.79Å; L359-I385 HydrophobicContact CD2-CG1 4.17Å; L359-I385 PolarHBondContact N-O 3.02Å; L359-I385 PolarHBondContact O-N 2.99Å; L359-L400 HydrophobicContact CD1-CD1 3.86Å; L359-L400 HydrophobicContact CD1-CD2 3.73Å; L359-L400 HydrophobicContact CD1-CG 4.48Å; L359-L420 HydrophobicContact CD2-CD1 3.72Å
360W96.1Very high89.7Confident37 Ų3742.5 Ų42.514%0.1422%0.217CC..EExtended strand (participates in β ladder)trans-123.2143.2-175.5-73.282.8000111.6F14 L348 L349 F351 E358 P381 E382 K383F14-W360 AromaticContact CD2-CD2 3.84Å; F14-W360 HydrophobicContact CD2-CD2 3.84Å; F14-W360 AromaticContact CD2-CE3 3.81Å; F14-W360 HydrophobicContact CD2-CE3 3.81Å; F14-W360 HydrophobicContact CD2-CG 4.43Å; F14-W360 HydrophobicContact CD2-CH2 4.11Å; F14-W360 HydrophobicContact CD2-CZ2 4.14Å; F14-W360 AromaticContact CD2-CZ3 3.96Å; F14-W360 HydrophobicContact CD2-CZ3 3.96Å; F14-W360 HydrophobicContact CE2-CB 4.07Å; F14-W360 AromaticContact CE2-CD2 3.56Å; F14-W360 HydrophobicContact CE2-CD2 3.56Å; F14-W360 AromaticContact CE2-CE3 3.56Å; F14-W360 HydrophobicContact CE2-CE3 3.56Å; F14-W360 AromaticContact CE2-CG 3.81Å; F14-W360 HydrophobicContact CE2-CG 3.81Å; F14-W360 HydrophobicContact CE2-CZ3 4.16Å; F14-W360 HydrophobicContact CZ-CE3 4.26Å; L348-W360 CarbonylContact C-O 3.54Å; L348-W360 VanDerWaalsContact CA-O 3.25Å; L348-W360 WeakPolarHBondContact CA-O 3.37Å; L349-W360 HydrophobicContact CB-CB 4.48Å; L349-W360 PolarHBondContact N-O 2.9Å; L349-W360 PolarHBondContact O-N 3.17Å; F351-W360 AromaticContact CD2-CD1 3.45Å; F351-W360 VanDerWaalsContact CD2-CD1 3.45Å; F351-W360 HydrophobicContact CD2-CG 4.32Å; F351-W360 AromaticContact CD2-NE1 3.64Å; F351-W360 HydrophobicContact CE2-CB 4.5Å; F351-W360 AromaticContact CE2-CD1 3.51Å; F351-W360 HydrophobicContact CE2-CD2 4.49Å; F351-W360 AromaticContact CE2-CG 3.95Å; F351-W360 HydrophobicContact CE2-CG 3.95Å; F351-W360 AromaticContact CE2-NE1 3.81Å; E358-W360 PolarHBondContact OE2-NE1 2.96Å; W360-P381 HydrophobicContact CE3-CB 4.46Å; W360-E382 CarbonylContact C-O 3.24Å; W360-E382 WeakPolarHBondContact CA-O 3.41Å; W360-E382 VanDerWaalsContact CE3-C 3.43Å; W360-K383 HydrophobicContact CD2-CB 3.87Å; W360-K383 HydrophobicContact CD2-CG 4.33Å; W360-K383 HydrophobicContact CE3-CB 3.93Å; W360-K383 VanDerWaalsContact CE3-N 3.34Å; W360-K383 HydrophobicContact CH2-CB 3.75Å; W360-K383 HydrophobicContact CZ2-CB 3.67Å; W360-K383 HydrophobicContact CZ2-CD 3.81Å; W360-K383 HydrophobicContact CZ2-CG 4.04Å; W360-K383 HydrophobicContact CZ3-CB 3.86Å
361R94.2Very high88.5Confident38 Ų3846.2 Ų46.214%0.14324%0.241CC..EExtended strand (participates in β ladder)trans-96.5133.7166.8-169.8176.7-66.9173.5-0.1109.7L348 P381 E382 L384L348-R361 HydrophobicContact CD2-CB 3.93Å; L348-R361 HydrophobicContact CD2-CG 4.01Å; R361-P381 VanDerWaalsContact O-CA 3.31Å; R361-P381 WeakPolarHBondContact O-CA 3.4Å; R361-E382 HydrophobicContact CB-CB 4.47Å; R361-E382 PolarHBondContact N-O 2.82Å; R361-E382 PolarHBondContact O-N 2.89Å; R361-E382 VanDerWaalsContact O-N 3.1Å; R361-L384 HydrophobicContact CB-CD1 4.03Å; R361-L384 HydrophobicContact CB-CD2 4.37Å; R361-L384 HydrophobicContact CB-CG 4.2Å
362L92.6Very high87.4Confident13 Ų1349.7 Ų49.77%0.06828%0.277CS..PPolyproline II helixtrans-65.9155.3175.8-69.3172000112V12 G347 L349 L658 V664V12-L362 HydrophobicContact CG2-CD2 3.98Å; G347-L362 WeakPolarHBondContact O-CG 3.49Å; G347-L362 PolarHBondContact O-N 2.86Å; G347-L362 VanDerWaalsContact O-N 3.15Å; L349-L362 HydrophobicContact CD1-CD2 3.69Å; L349-L362 HydrophobicContact CD1-CG 4.5Å; L349-L362 HydrophobicContact CG-CD2 4.15Å; L349-L362 HydrophobicContact CG-CG 4.45Å; L362-L658 HydrophobicContact CD1-CD1 3.76Å; L362-V664 HydrophobicContact CD1-CG2 3.6Å; L362-V664 HydrophobicContact CD2-CG1 4.3Å
363G88.5Confident86.7Confident12 Ų1254.3 Ų54.312%0.12430%0.298CS..PPolyproline II helixtrans-80.9144177.900000114H10 R379H10-G363 PolarHBondContact CE1-O 2.88Å; G363-R379 CarbonylContact C-O 3.56Å; G363-R379 WeakPolarHBondContact CA-O 3.43Å
364E86.3Confident86.2Confident98 Ų9859 Ų5946%0.45833%0.333SS..BIsolated β-bridgetrans-77.5137.5174.346.873.8-17700114.5K378 R379E364-K378 PolarHBondContact O-N 2.8Å; E364-R379 PolarHBondContact N-O 2.87Å; E364-R379 PolarHBondContact O-N 2.86Å
365S85Confident85.7Confident23 Ų2359.6 Ų59.616%0.16134%0.335CS..  trans-133134.7162.973.60000111.2K8K8-S365 VanDerWaalsContact CE-OG 3.25Å; K8-S365 WeakPolarHBondContact CE-OG 2.95Å; K8-S365 PolarHBondContact NZ-OG 2.8Å
366D75.4Confident85.2Confident111 Ų11160.3 Ų60.359%0.59434%0.343SS*.  trans-87.3-10.5-175.1-78.82.6000114.5K378D366-K378 VanDerWaalsContact CG-NZ 3.27Å; D366-K378 WeakPolarHBondContact OD1-CD 3.48Å; D366-K378 IonicContact OD1-NZ 3.44Å; D366-K378 PolarHBondContact OD1-NZ 2.82Å; D366-K378 VanDerWaalsContact OD1-NZ 3.08Å; D366-K378 WeakPolarHBondContact OD2-CD 3.43Å; D366-K378 WeakPolarHBondContact OD2-CE 3.39Å; D366-K378 IonicContact OD2-NZ 4Å; D366-K378 PolarHBondContact OD2-NZ 2.95Å
367R75.3Confident84.7Confident183 Ų18363.6 Ų63.669%0.69136%0.364SS*.  trans-114.6144.4-173.2-62.9-173.9-178.3-169.10.2111.5L375R367-L375 WeakPolarHBondContact O-CD1 3.1Å
368N73.3Confident84.1Confident128 Ų12870.5 Ų70.568%0.68439%0.394SS*.  trans-92.3133.1162.3-68.2-18.8000108.1M4M4-N368 HydrophobicContact CE-CB 4.02Å
369G71.3Confident83.6Confident22 Ų2273.7 Ų73.723%0.22741%0.406CS..  trans-112.7178-17600000112.9E373G369-E373 VanDerWaalsContact CA-OE2 3.31Å; G369-E373 WeakPolarHBondContact CA-OE2 3.31Å
370T77.3Confident83.4Confident68 Ų6881.6 Ų81.642%0.41744%0.44SS..  trans-81.2157.7171.9580000111.7I2 G372 E373I2-T370 HydrophobicContact CG2-CG2 3.63Å; T370-G372 PolarHBondContact O-N 3.15Å; T370-G372 VanDerWaalsContact O-N 3.15Å; T370-E373 PolarHBondContact N-OE2 2.99Å; T370-E373 WeakPolarHBondContact O-CB 3.39Å; T370-E373 PolarHBondContact O-N 2.82Å; T370-E373 PolarHBondContact OG1-OE2 3.46Å; T370-E373 VanDerWaalsContact OG1-OE2 3.04Å
371P73.1Confident83.2Confident79 Ų7982.1 Ų82.151%0.51345%0.448SS..THydrogen-bonded Turntrans-54.8120.9178.1-23.930000111.9Q3Q3-P371 WeakPolarHBondContact O-CD 3.41Å; Q3-P371 WeakPolarHBondContact O-CG 3.37Å
372G75.4Confident83.2Confident73 Ų7384.3 Ų84.375%0.75346%0.46SS*.THydrogen-bonded Turntrans90-4.8-179.100000115.1T370T370-G372 PolarHBondContact O-N 3.15Å; T370-G372 VanDerWaalsContact O-N 3.15Å
373E83.3Confident83.3Confident102 Ų10287.8 Ų87.848%0.47748%0.475SS..  trans-72.6137173.8-170179.5167.100111.4G369 T370G369-E373 VanDerWaalsContact CA-OE2 3.31Å; G369-E373 WeakPolarHBondContact CA-OE2 3.31Å; T370-E373 PolarHBondContact N-OE2 2.99Å; T370-E373 WeakPolarHBondContact O-CB 3.39Å; T370-E373 PolarHBondContact O-N 2.82Å; T370-E373 PolarHBondContact OG1-OE2 3.46Å; T370-E373 VanDerWaalsContact OG1-OE2 3.04Å
374S84.7Confident83.5Confident115 Ų11588.4 Ų88.480%0.80448%0.475SS*.  trans-89.4115.8172.3-65.20000110
375L84.9Confident83.9Confident47 Ų4784.7 Ų84.725%0.24646%0.458CS..PPolyproline II helixtrans-78.4137.7-177.5-61.1174.2000111.5R367 V377R367-L375 WeakPolarHBondContact O-CD1 3.1Å; L375-V377 PolarHBondContact O-N 2.83Å
376P84Confident84.4Confident84 Ų8488.1 Ų88.155%0.54547%0.472SS..PPolyproline II helixtrans-68132.8173.828.2-33.2000110.6
377V85.4Confident85.4Confident89 Ų8984 Ų8454%0.53945%0.449SS..PPolyproline II helixtrans-82.6116.1178.7-179.50000109.2L375 R379L375-V377 PolarHBondContact O-N 2.83Å; V377-R379 VanDerWaalsContact CG1-C 3.49Å; V377-R379 WeakPolarHBondContact CG1-O 3.31Å
378K86.4Confident86.3Confident146 Ų14682.5 Ų82.564%0.63545%0.448SS*.SBendtrans-78.8-47.8175.7174.5177.4177.2-176.90111.2E364 D366E364-K378 PolarHBondContact O-N 2.8Å; D366-K378 VanDerWaalsContact CG-NZ 3.27Å; D366-K378 WeakPolarHBondContact OD1-CD 3.48Å; D366-K378 IonicContact OD1-NZ 3.44Å; D366-K378 PolarHBondContact OD1-NZ 2.82Å; D366-K378 VanDerWaalsContact OD1-NZ 3.08Å; D366-K378 WeakPolarHBondContact OD2-CD 3.43Å; D366-K378 WeakPolarHBondContact OD2-CE 3.39Å; D366-K378 IonicContact OD2-NZ 4Å; D366-K378 PolarHBondContact OD2-NZ 2.95Å
379R87.3Confident87.2Confident77 Ų7777.6 Ų77.629%0.29142%0.421SS..BIsolated β-bridgetrans-109.6115.3176-177.9-173.4178.9156.211.8108.3G363 E364 V377 E382G363-R379 CarbonylContact C-O 3.56Å; G363-R379 WeakPolarHBondContact CA-O 3.43Å; E364-R379 PolarHBondContact N-O 2.87Å; E364-R379 PolarHBondContact O-N 2.86Å; V377-R379 VanDerWaalsContact CG1-C 3.49Å; V377-R379 WeakPolarHBondContact CG1-O 3.31Å; R379-E382 IonicContact CZ-OE2 3.21Å; R379-E382 IonicContact NE-OE2 3.07Å; R379-E382 IonicContact NH2-OE2 2.81Å; R379-E382 PolarHBondContact NH2-OE2 3.07Å
380K90.9Very high88Confident169 Ų16982.8 Ų82.874%0.73544%0.438SS*.  trans-61.8149175.4-68.4-173.5179.1-178.50110.5
381P92.9Very high88.5Confident48 Ų4882.4 Ų82.431%0.31245%0.448SS..  trans-58144.8170.427.2-34.9000110F14 W360 R361F14-P381 HydrophobicContact CD1-CB 4.36Å; F14-P381 HydrophobicContact CD1-CG 3.98Å; F14-P381 HydrophobicContact CE1-CB 3.63Å; F14-P381 HydrophobicContact CE1-CG 3.67Å; F14-P381 HydrophobicContact CZ-CB 3.79Å; F14-P381 HydrophobicContact CZ-CG 4.31Å; W360-P381 HydrophobicContact CE3-CB 4.46Å; R361-P381 VanDerWaalsContact O-CA 3.31Å; R361-P381 WeakPolarHBondContact O-CA 3.4Å
382E93.3Very high89.3Confident83 Ų8383.7 Ų83.739%0.38845%0.447SS..EExtended strand (participates in β ladder)trans-127.5126.3-169.7-175.3-178.617500110.3W360 R361 R379 L384W360-E382 CarbonylContact C-O 3.24Å; W360-E382 WeakPolarHBondContact CA-O 3.41Å; W360-E382 VanDerWaalsContact CE3-C 3.43Å; R361-E382 HydrophobicContact CB-CB 4.47Å; R361-E382 PolarHBondContact N-O 2.82Å; R361-E382 PolarHBondContact O-N 2.89Å; R361-E382 VanDerWaalsContact O-N 3.1Å; R379-E382 IonicContact CZ-OE2 3.21Å; R379-E382 IonicContact NE-OE2 3.07Å; R379-E382 IonicContact NH2-OE2 2.81Å; R379-E382 PolarHBondContact NH2-OE2 3.07Å; E382-L384 HydrophobicContact CG-CD2 4.17Å; E382-L384 PolarHBondContact O-N 2.74Å
383K94.8Very high90.2Very high86 Ų8682.5 Ų82.537%0.37442%0.423SS..EExtended strand (participates in β ladder)trans-77.1110.7170.5-175.2163.862.5170.20108.8E358 W360 Q386E358-K383 HydrophobicContact CB-CD 4.39Å; E358-K383 HydrophobicContact CG-CD 4.22Å; E358-K383 VanDerWaalsContact OE1-CD 3.25Å; E358-K383 WeakPolarHBondContact OE1-CD 3.37Å; E358-K383 IonicContact OE1-NZ 2.76Å; E358-K383 PolarHBondContact OE1-NZ 2.76Å; W360-K383 HydrophobicContact CD2-CB 3.87Å; W360-K383 HydrophobicContact CD2-CG 4.33Å; W360-K383 HydrophobicContact CE3-CB 3.93Å; W360-K383 VanDerWaalsContact CE3-N 3.34Å; W360-K383 HydrophobicContact CH2-CB 3.75Å; W360-K383 HydrophobicContact CZ2-CB 3.67Å; W360-K383 HydrophobicContact CZ2-CD 3.81Å; W360-K383 HydrophobicContact CZ2-CG 4.04Å; W360-K383 HydrophobicContact CZ3-CB 3.86Å; K383-Q386 HydrophobicContact CD-CB 4.5Å
384L93.9Very high90.8Very high25 Ų2578.1 Ų78.113%0.13140%0.403CS..EExtended strand (participates in β ladder)trans-84.9-42.4-177.1-62.8178.7000112.1L348 L359 R361 E382 L422 V427L348-L384 HydrophobicContact CD2-CD1 3.77Å; L359-L384 HydrophobicContact CD2-CB 4.45Å; L359-L384 HydrophobicContact CD2-CD1 4.31Å; L359-L384 HydrophobicContact CG-CD1 4.46Å; L359-L384 WeakPolarHBondContact O-CB 3.17Å; L359-L384 PolarHBondContact O-N 2.91Å; R361-L384 HydrophobicContact CB-CD1 4.03Å; R361-L384 HydrophobicContact CB-CD2 4.37Å; R361-L384 HydrophobicContact CB-CG 4.2Å; E382-L384 HydrophobicContact CG-CD2 4.17Å; E382-L384 PolarHBondContact O-N 2.74Å; L384-L422 HydrophobicContact CD1-CD1 4.44Å; L384-L422 HydrophobicContact CD1-CD2 4.07Å; L384-V427 HydrophobicContact CB-CG2 4.15Å; L384-V427 HydrophobicContact CD2-CG2 4.09Å
385I94.3Very high91.4Very high21 Ų2172.7 Ų72.711%0.10837%0.365CS..EExtended strand (participates in β ladder)trans-141.9137.7-175-53.1179.4000109E358 L359 L387 L420 V427 I429E358-I385 CarbonylContact C-O 3.56Å; E358-I385 WeakPolarHBondContact CA-O 3.24Å; L359-I385 HydrophobicContact CB-CB 3.97Å; L359-I385 HydrophobicContact CB-CG1 4.34Å; L359-I385 HydrophobicContact CD2-CD1 3.79Å; L359-I385 HydrophobicContact CD2-CG1 4.17Å; L359-I385 PolarHBondContact N-O 3.02Å; L359-I385 PolarHBondContact O-N 2.99Å; I385-L387 HydrophobicContact CG2-CB 4.07Å; I385-L420 HydrophobicContact CD1-CD2 3.6Å; I385-V427 HydrophobicContact CD1-CG1 3.46Å; I385-V427 VanDerWaalsContact CD1-CG1 3.46Å; I385-V427 HydrophobicContact CG1-CG1 3.46Å; I385-V427 VanDerWaalsContact CG1-CG1 3.46Å; I385-I429 HydrophobicContact CD1-CD1 4.39Å
386Q95.6Very high91.8Very high95 Ų9571.5 Ų71.544%0.44436%0.36SS..EExtended strand (participates in β ladder)trans-117.8104.4159.3-174.1170.71.200108.1L357 E358 K383L357-Q386 CarbonylContact O-C 3.45Å; L357-Q386 WeakPolarHBondContact O-CA 3.42Å; E358-Q386 HydrophobicContact CG-CG 4.29Å; K383-Q386 HydrophobicContact CD-CB 4.5Å
387L95.6Very high92.4Very high24 Ų2467.8 Ų67.813%0.12634%0.336CS..EExtended strand (participates in β ladder)trans-99.3103.1-175.3-177.464.1000109.4H356 L357 I385 L407 Y409 Y418 I429H356-L387 WeakPolarHBondContact CA-O 3.48Å; H356-L387 WeakPolarHBondContact CB-O 3.44Å; L357-L387 HydrophobicContact CB-CB 4.41Å; L357-L387 PolarHBondContact N-O 3.01Å; L357-L387 PolarHBondContact O-N 3.3Å; I385-L387 HydrophobicContact CG2-CB 4.07Å; L387-L407 HydrophobicContact CD2-CD2 3.91Å; L387-Y409 HydrophobicContact CD2-CD1 4.29Å; L387-Y409 HydrophobicContact CD2-CE1 3.83Å; L387-Y409 HydrophobicContact CG-CE1 4.46Å; L387-Y418 HydrophobicContact CD2-CD2 4.02Å; L387-Y418 HydrophobicContact CD2-CE2 3.79Å; L387-I429 HydrophobicContact CD1-CD1 4.18Å; L387-I429 HydrophobicContact CD2-CD1 4.13Å
388K95Very high92.9Very high152 Ų15264.2 Ų64.266%0.66132%0.315SS*.EExtended strand (participates in β ladder)trans-70.3144172.8-64.3-168.5175.9-168.40111
389I92.8Very high93.5Very high24 Ų2457.4 Ų57.412%0.12329%0.286CS..  trans-66.5166.8173.465.5177.5000111.7D355 D393 I395 Y409D355-I389 VanDerWaalsContact O-CG1 3.25Å; D355-I389 WeakPolarHBondContact O-CG1 3.49Å; D355-I389 WeakPolarHBondContact O-CG2 3.37Å; D355-I389 PolarHBondContact O-N 3.35Å; D355-I389 VanDerWaalsContact O-N 3.14Å; I389-D393 VanDerWaalsContact CD1-O 3.27Å; I389-D393 WeakPolarHBondContact CD1-O 3.19Å; I389-I395 HydrophobicContact CG2-CD1 3.54Å; I389-I395 HydrophobicContact CG2-CG1 3.37Å; I389-Y409 HydrophobicContact CG2-CE2 4.18Å
390K87Confident93.9Very high131 Ų13154 Ų5457%0.5727%0.274SS*.SBendtrans-116.7122.2169.9-67.9-172176.1-164.60108.7R416K390-R416 PolarHBondContact O-NH2 2.68Å
391G88.1Confident94.2Very high61 Ų6146 Ų4663%0.62924%0.239SC*.SBendtrans102.5-174.5-174.500000111.6
392E90.9Very high94.3Very high105 Ų10544.8 Ų44.849%0.49123%0.231SC..SBendtrans-95.9-20.6-176-62.3175.6-171.600113R61 D62R61-E392 CarbonylContact C-O 3.58Å; R61-E392 WeakPolarHBondContact CA-O 3.3Å; R61-E392 WeakPolarHBondContact CB-O 3.31Å; R61-E392 IonicContact CZ-OE2 3.89Å; R61-E392 IonicContact NE-OE2 2.88Å; R61-E392 IonicContact NH2-OE2 3.32Å; R61-E392 PolarHBondContact NH2-OE2 3.38Å; D62-E392 PolarHBondContact N-O 3.48Å
393D93.9Very high94.3Very high48 Ų4843.2 Ų43.226%0.25723%0.228SC..BIsolated β-bridgetrans-74.2130-176.3-63-39000112I389 T411 A413I389-D393 VanDerWaalsContact CD1-O 3.27Å; I389-D393 WeakPolarHBondContact CD1-O 3.19Å; D393-T411 WeakPolarHBondContact O-CG2 3.49Å; D393-A413 VanDerWaalsContact OD2-CB 3.26Å; D393-A413 WeakPolarHBondContact OD2-CB 3.43Å
394H95.4Very high94.2Very high10 Ų1039.2 Ų39.25%0.04621%0.211CC..PPolyproline II helixtrans-67.9158.9177.1-63.9156.5000112.9D40 A59 G60 D62 P354 C396D40-H394 PolarHBondContact O-CE1 2.84Å; D40-H394 VanDerWaalsContact O-CE1 3.3Å; A59-H394 HydrophobicContact CB-CB 4.22Å; G60-H394 WeakPolarHBondContact O-CB 3.47Å; G60-H394 PolarHBondContact O-N 2.89Å; D62-H394 IonicContact OD1-CD2 2.59Å; D62-H394 IonicContact OD1-CE1 3.51Å; D62-H394 IonicContact OD1-NE2 3.96Å; D62-H394 PolarHBondContact OD1-NE2 2.85Å; P354-H394 HydrophobicContact CB-CB 4.08Å; P354-H394 CarbonylContact O-C 3.56Å; P354-H394 WeakPolarHBondContact O-CA 3.26Å; P354-H394 VanDerWaalsContact O-CB 3.32Å; P354-H394 WeakPolarHBondContact O-CB 3.29Å; H394-C396 PolarHBondContact O-N 2.97Å
395I96.2Very high94.2Very high2 Ų238.9 Ų38.91%0.0121%0.211CC..EExtended strand (participates in β ladder)trans-68.2122.9177.8-53.8-178.8000110Q352 P354 L357 I389 C397 Y409Q352-I395 HydrophobicContact CG-CB 4.25Å; Q352-I395 HydrophobicContact CG-CG2 3.92Å; Q352-I395 PolarHBondContact NE2-O 3.16Å; P354-I395 PolarHBondContact O-N 3.44Å; L357-I395 HydrophobicContact CD1-CD1 4.32Å; L357-I395 HydrophobicContact CD2-CD1 3.47Å; L357-I395 VanDerWaalsContact CD2-CD1 3.47Å; L357-I395 HydrophobicContact CG-CD1 3.57Å; I389-I395 HydrophobicContact CG2-CD1 3.54Å; I389-I395 HydrophobicContact CG2-CG1 3.37Å; I395-C397 WeakPolarHBondContact CG2-O 3.31Å; I395-Y409 HydrophobicContact CG1-CD2 4.42Å
396C94.6Very high94.3Very high22 Ų2238.3 Ų38.315%0.14921%0.208CC..EExtended strand (participates in β ladder)trans-79.2-49.1174.3-52.80000110.9Q352 H394 A410 V412Q352-C396 PolarHBondContact NE2-O 2.66Å; H394-C396 PolarHBondContact O-N 2.97Å; C396-A410 PolarHBondContact N-O 2.94Å; C396-V412 PolarHBondContact SG-N 2.96Å; C396-V412 VanDerWaalsContact SG-N 3.42Å
397C95.5Very high94.3Very high5 Ų533.9 Ų33.93%0.03419%0.187CC..EExtended strand (participates in β ladder)trans-153.8157.8-179.759.90000111.5Q352 I395 Y409 A410 H443Q352-C397 VanDerWaalsContact OE1-C 3.28Å; I395-C397 WeakPolarHBondContact CG2-O 3.31Å; C397-Y409 WeakPolarHBondContact O-CA 3.25Å; C397-A410 PolarHBondContact O-N 3.19Å; C397-H443 PolarHBondContact SG-O 2.7Å
398S97.3Very high94.4Very high15 Ų1532.7 Ų32.711%0.10518%0.181CC..EExtended strand (participates in β ladder)trans-145.4155.9177.666.20000110.8Q352 A408Q352-S398 PolarHBondContact OE1-OG 2.9Å; S398-A408 CarbonylContact C-O 3.55Å; S398-A408 VanDerWaalsContact CA-O 3.28Å; S398-A408 WeakPolarHBondContact CA-O 3.33Å
399A97.3Very high94.5Very high3 Ų325.5 Ų25.53%0.02515%0.15CC..EExtended strand (participates in β ladder)trans-145.5146.8179.100000110.7A408 L445 F447A399-A408 PolarHBondContact N-O 3.21Å; A399-A408 PolarHBondContact O-N 2.82Å; A399-L445 HydrophobicContact CB-CB 3.87Å; A399-F447 HydrophobicContact CB-CD2 3.75Å; A399-F447 HydrophobicContact CB-CE2 3.7Å; A399-F447 WeakPolarHBondContact O-CE2 3.14Å
400L97.3Very high94.6Very high6 Ų624.4 Ų24.43%0.03114%0.144CC..EExtended strand (participates in β ladder)trans-118.1133.7171.6-172.268.9000108.8S341 A343 L348 L350 L359 W406 L407 L420S341-L400 PolarHBondContact OG-N 3.38Å; A343-L400 HydrophobicContact CB-CD2 3.51Å; A343-L400 HydrophobicContact CB-CG 4.02Å; L348-L400 HydrophobicContact CB-CD2 4.04Å; L350-L400 HydrophobicContact CB-CB 4.04Å; L350-L400 HydrophobicContact CB-CD2 4.12Å; L350-L400 HydrophobicContact CD2-CB 4.07Å; L359-L400 HydrophobicContact CD1-CD1 3.86Å; L359-L400 HydrophobicContact CD1-CD2 3.73Å; L359-L400 HydrophobicContact CD1-CG 4.48Å; L400-W406 WeakPolarHBondContact CD1-O 3.35Å; L400-L407 HydrophobicContact CD1-CB 4.28Å; L400-L420 HydrophobicContact CD1-CD1 4.01Å
401S96.6Very high95Very high0 Ų018.4 Ų18.40%012%0.118CC..  trans-65.2147175.7610000111.5A343 C403 G404 S405 W406A343-S401 WeakPolarHBondContact CB-O 3.48Å; S401-C403 PolarHBondContact O-N 2.93Å; S401-C403 VanDerWaalsContact O-N 3.09Å; S401-G404 PolarHBondContact O-N 2.99Å; S401-G404 PolarHBondContact OG-N 2.99Å; S401-S405 PolarHBondContact OG-N 3.16Å; S401-S405 VanDerWaalsContact OG-N 3.08Å; S401-W406 PolarHBondContact N-O 3.49Å; S401-W406 PolarHBondContact OG-N 3.12Å; S401-W406 PolarHBondContact OG-O 3.41Å
402P94.8Very high95.1Very high23 Ų2317.3 Ų17.315%0.14910%0.099CC..THydrogen-bonded Turntrans-51.4-33.4177.4-31.134.5000115.6A343 K344 K345 S451A343-P402 CarbonylContact C-O 3.55Å; K344-P402 PolarHBondContact N-O 2.9Å; K345-P402 WeakPolarHBondContact CB-O 3.27Å; K345-P402 HydrophobicContact CG-CB 4.38Å; K345-P402 PolarHBondContact N-O 3.35Å; P402-S451 VanDerWaalsContact CD-OG 3.31Å; P402-S451 WeakPolarHBondContact CD-OG 3.44Å
403C93.4Very high95Very high49 Ų4916 Ų1633%0.33111%0.106SC..THydrogen-bonded Turntrans-85.90.7176.466.60000114.8S401 S405 S451S401-C403 PolarHBondContact O-N 2.93Å; S401-C403 VanDerWaalsContact O-N 3.09Å; C403-S405 VanDerWaalsContact C-N 3.28Å; C403-S405 PolarHBondContact O-N 3.01Å; C403-S405 PolarHBondContact SG-OG 3.23Å; C403-S451 PolarHBondContact N-OG 3.41Å; C403-S451 WeakPolarHBondContact SG-CB 3.29Å; C403-S451 PolarHBondContact SG-OG 2.89Å
404G93.4Very high94.9Very high2 Ų215.4 Ų15.42%0.02111%0.108CC..SBendtrans73.812.2176.700000115.6S401S401-G404 PolarHBondContact O-N 2.99Å; S401-G404 PolarHBondContact OG-N 2.99Å
405S93.8Very high94.9Very high18 Ų1815.5 Ų15.513%0.12611%0.109CC..  trans-105.4-9.8-17171.90000114.6S401 C403 R419 L420S401-S405 PolarHBondContact OG-N 3.16Å; S401-S405 VanDerWaalsContact OG-N 3.08Å; C403-S405 VanDerWaalsContact C-N 3.28Å; C403-S405 PolarHBondContact O-N 3.01Å; C403-S405 PolarHBondContact SG-OG 3.23Å; S405-R419 WeakPolarHBondContact O-CD 3.49Å; S405-R419 PolarHBondContact O-NH1 2.8Å; S405-R419 VanDerWaalsContact O-NH1 3.12Å; S405-R419 PolarHBondContact OG-NH1 3.12Å; S405-L420 PolarHBondContact O-N 2.93Å
406W95.8Very high94.8Very high10 Ų1017 Ų174%0.03812%0.115CC..EExtended strand (participates in β ladder)trans-126.6140.2170.9-62.6101.3000111.2L400 S401 L417 Y418 R419 V432 F447 L468 D469L400-W406 WeakPolarHBondContact CD1-O 3.35Å; S401-W406 PolarHBondContact N-O 3.49Å; S401-W406 PolarHBondContact OG-N 3.12Å; S401-W406 PolarHBondContact OG-O 3.41Å; W406-L417 HydrophobicContact CE3-CD1 3.87Å; W406-L417 HydrophobicContact CE3-CD2 4.26Å; W406-L417 HydrophobicContact CE3-CG 4Å; W406-L417 HydrophobicContact CZ3-CD2 4.15Å; W406-L417 HydrophobicContact CZ3-CG 4.18Å; W406-Y418 WeakPolarHBondContact CA-O 3.38Å; W406-R419 VanDerWaalsContact CE2-NH1 3.31Å; W406-R419 HydrophobicContact CE3-CB 4.27Å; W406-R419 HydrophobicContact CH2-CB 4.38Å; W406-R419 HydrophobicContact CZ3-CB 3.94Å; W406-V432 HydrophobicContact CH2-CG2 4.5Å; W406-V432 HydrophobicContact CZ3-CG2 3.74Å; W406-F447 HydrophobicContact CB-CD1 4.29Å; W406-F447 HydrophobicContact CB-CE1 3.45Å; W406-F447 VanDerWaalsContact CB-CE1 3.45Å; W406-F447 HydrophobicContact CB-CZ 3.62Å; W406-F447 HydrophobicContact CG-CE1 4.12Å; W406-L468 HydrophobicContact CD2-CD1 4.32Å; W406-L468 HydrophobicContact CG-CD1 4.14Å; W406-L468 HydrophobicContact CZ2-CB 4.06Å; W406-D469 VanDerWaalsContact CH2-O 3.26Å; W406-D469 WeakPolarHBondContact CH2-O 3.49Å; W406-D469 WeakPolarHBondContact CZ2-O 3.39Å
407L96.6Very high94.9Very high1 Ų116 Ų161%0.00511%0.108CC..EExtended strand (participates in β ladder)trans-131.1129.8173.8177.9160.2000108.5L350 L357 L387 L400 Y409 Y418 L420L350-L407 HydrophobicContact CD1-CD1 3.61Å; L350-L407 HydrophobicContact CD1-CG 4.39Å; L350-L407 HydrophobicContact CD2-CD1 4.25Å; L350-L407 HydrophobicContact CD2-CG 4.15Å; L357-L407 HydrophobicContact CD1-CD2 3.94Å; L387-L407 HydrophobicContact CD2-CD2 3.91Å; L400-L407 HydrophobicContact CD1-CB 4.28Å; L407-Y409 HydrophobicContact CD2-CD1 4.26Å; L407-Y418 HydrophobicContact CD2-CD2 3.86Å; L407-Y418 PolarHBondContact N-O 3.47Å; L407-Y418 PolarHBondContact O-N 2.59Å; L407-L420 HydrophobicContact CB-CD1 3.88Å; L407-L420 HydrophobicContact CB-CG 4.21Å; L407-L420 HydrophobicContact CD1-CD1 4.31Å
408A96.9Very high94.9Very high0 Ų016.4 Ų16.40%011%0.109CC..EExtended strand (participates in β ladder)trans-129.5147.9174.500000111.2S398 A399 R416 L417 L445 F447 L454S398-A408 CarbonylContact C-O 3.55Å; S398-A408 VanDerWaalsContact CA-O 3.28Å; S398-A408 WeakPolarHBondContact CA-O 3.33Å; A399-A408 PolarHBondContact N-O 3.21Å; A399-A408 PolarHBondContact O-N 2.82Å; A408-R416 VanDerWaalsContact CA-O 3.27Å; A408-R416 WeakPolarHBondContact CA-O 3.44Å; A408-L417 HydrophobicContact CB-CD1 3.88Å; A408-L445 HydrophobicContact CB-CD1 4.18Å; A408-F447 HydrophobicContact CB-CE2 4.21Å; A408-F447 HydrophobicContact CB-CZ 3.94Å; A408-L454 HydrophobicContact CB-CD1 4.29Å; A408-L454 HydrophobicContact CB-CD2 4.31Å
409Y96.9Very high94.7Very high1 Ų118.5 Ų18.50%0.00412%0.115CC..EExtended strand (participates in β ladder)trans-144.6154.9168.472.8-99.5000111.6L357 L387 I389 I395 C397 L407 T411 R416 Y418L357-Y409 HydrophobicContact CD1-CD1 3.67Å; L357-Y409 HydrophobicContact CD1-CE1 4.46Å; L357-Y409 HydrophobicContact CD1-CG 4.04Å; L387-Y409 HydrophobicContact CD2-CD1 4.29Å; L387-Y409 HydrophobicContact CD2-CE1 3.83Å; L387-Y409 HydrophobicContact CG-CE1 4.46Å; I389-Y409 HydrophobicContact CG2-CE2 4.18Å; I395-Y409 HydrophobicContact CG1-CD2 4.42Å; C397-Y409 WeakPolarHBondContact O-CA 3.25Å; L407-Y409 HydrophobicContact CD2-CD1 4.26Å; Y409-T411 HydrophobicContact CD2-CG2 4.4Å; Y409-T411 HydrophobicContact CE2-CG2 4.21Å; Y409-R416 HydrophobicContact CD1-CB 4.34Å; Y409-R416 HydrophobicContact CE1-CB 4.04Å; Y409-R416 HydrophobicContact CE2-CB 4.3Å; Y409-R416 HydrophobicContact CE2-CG 4.42Å; Y409-R416 PolarHBondContact N-O 3.39Å; Y409-R416 PolarHBondContact O-N 3.19Å; Y409-R416 WeakPolarHBondContact OH-CD 3.49Å; Y409-Y418 HydrophobicContact CD1-CE2 4.01Å; Y409-Y418 HydrophobicContact CE1-CD2 4.44Å; Y409-Y418 AromaticContact CE1-CE2 3.5Å; Y409-Y418 HydrophobicContact CE1-CE2 3.5Å
410A95.8Very high94.5Very high0 Ų018.5 Ų18.50%011%0.114CC..EExtended strand (participates in β ladder)trans-122.7142.8175.500000110.8C396 C397 V415 V442 L445C396-A410 PolarHBondContact N-O 2.94Å; C397-A410 PolarHBondContact O-N 3.19Å; A410-V415 HydrophobicContact CB-CG2 4.11Å; A410-V442 HydrophobicContact CB-CB 4Å; A410-V442 HydrophobicContact CB-CG1 4.09Å; A410-L445 HydrophobicContact CB-CD1 4.01Å
411T95Very high94.2Very high5 Ų523.6 Ų23.63%0.03114%0.138CC..EExtended strand (participates in β ladder)trans-114.5169.6164.853.90000107D393 Y409 A413 A414D393-T411 WeakPolarHBondContact O-CG2 3.49Å; Y409-T411 HydrophobicContact CD2-CG2 4.4Å; Y409-T411 HydrophobicContact CE2-CG2 4.21Å; T411-A413 PolarHBondContact O-N 2.83Å; T411-A414 PolarHBondContact N-O 3.22Å; T411-A414 PolarHBondContact O-N 3.23Å; T411-A414 PolarHBondContact OG1-N 3.13Å; T411-A414 VanDerWaalsContact OG1-N 3.09Å; T411-A414 PolarHBondContact OG1-O 3.13Å
412V90.8Very high93.7Very high38 Ų3826.2 Ų26.223%0.2315%0.151CC..SBendtrans-56-37.3176.7179.50000111.3A59 R94 C396A59-V412 HydrophobicContact CB-CG2 4.5Å; R94-V412 HydrophobicContact CB-CG1 3.59Å; C396-V412 PolarHBondContact SG-N 2.96Å; C396-V412 VanDerWaalsContact SG-N 3.42Å
413A88.8Confident92.9Very high78 Ų7827.7 Ų27.765%0.64516%0.163SC*.SBendtrans-83.9-35-179.400000115.1D393 T411D393-A413 VanDerWaalsContact OD2-CB 3.26Å; D393-A413 WeakPolarHBondContact OD2-CB 3.43Å; T411-A413 PolarHBondContact O-N 2.83Å
414A91.4Very high91.7Very high35 Ų3530.8 Ų30.829%0.28918%0.184SC..  trans-153.2148.2-168.100000115.1T411T411-A414 PolarHBondContact N-O 3.22Å; T411-A414 PolarHBondContact O-N 3.23Å; T411-A414 PolarHBondContact OG1-N 3.13Å; T411-A414 VanDerWaalsContact OG1-N 3.09Å; T411-A414 PolarHBondContact OG1-O 3.13Å
415V94.8Very high90.4Very high12 Ų1235.4 Ų35.47%0.07322%0.216CC..EExtended strand (participates in β ladder)trans-98.5141.5167.9-175.40000109.6A410 L435 L439 V442A410-V415 HydrophobicContact CB-CG2 4.11Å; V415-L435 WeakPolarHBondContact O-CD1 3.5Å; V415-L439 HydrophobicContact CB-CB 4.46Å; V415-L439 HydrophobicContact CG1-CD1 4.45Å; V415-L439 HydrophobicContact CG2-CB 4.29Å; V415-V442 HydrophobicContact CG2-CB 3.77Å; V415-V442 HydrophobicContact CG2-CG2 3.47Å; V415-V442 VanDerWaalsContact CG2-CG2 3.47Å
416R94.9Very high89.7Confident34 Ų3440 Ų4013%0.12824%0.24CC..EExtended strand (participates in β ladder)trans-132.5135.9176.5-67.9170.7178.195-6109.9K390 A408 Y409 Y418K390-R416 PolarHBondContact O-NH2 2.68Å; A408-R416 VanDerWaalsContact CA-O 3.27Å; A408-R416 WeakPolarHBondContact CA-O 3.44Å; Y409-R416 HydrophobicContact CD1-CB 4.34Å; Y409-R416 HydrophobicContact CE1-CB 4.04Å; Y409-R416 HydrophobicContact CE2-CB 4.3Å; Y409-R416 HydrophobicContact CE2-CG 4.42Å; Y409-R416 PolarHBondContact N-O 3.39Å; Y409-R416 PolarHBondContact O-N 3.19Å; Y409-R416 WeakPolarHBondContact OH-CD 3.49Å; R416-Y418 HydrophobicContact CB-CE2 3.69Å
417L95.6Very high89.3Confident1 Ų142.1 Ų42.11%0.00525%0.254CS..EExtended strand (participates in β ladder)trans-124.3135.6179.2179.565.5000109.3W406 A408 V432 L435 F447 L454 L468 C473W406-L417 HydrophobicContact CE3-CD1 3.87Å; W406-L417 HydrophobicContact CE3-CD2 4.26Å; W406-L417 HydrophobicContact CE3-CG 4Å; W406-L417 HydrophobicContact CZ3-CD2 4.15Å; W406-L417 HydrophobicContact CZ3-CG 4.18Å; A408-L417 HydrophobicContact CB-CD1 3.88Å; L417-V432 HydrophobicContact CB-CB 4.31Å; L417-V432 HydrophobicContact CB-CG2 4.3Å; L417-V432 HydrophobicContact CD2-CB 4.35Å; L417-V432 HydrophobicContact CD2-CG2 3.94Å; L417-V432 HydrophobicContact CG-CB 4.41Å; L417-V432 HydrophobicContact CG-CG2 3.91Å; L417-V432 PolarHBondContact O-N 2.82Å; L417-L435 HydrophobicContact CB-CD2 3.87Å; L417-L435 HydrophobicContact CD2-CD2 4.22Å; L417-F447 HydrophobicContact CD1-CE1 4.36Å; L417-F447 HydrophobicContact CD1-CZ 4.1Å; L417-L454 HydrophobicContact CD1-CD2 4.44Å; L417-L468 HydrophobicContact CD2-CD2 3.72Å; L417-C473 HydrophobicContact CD2-CB 4.14Å
418Y95.1Very high89Confident14 Ų1444.4 Ų44.46%0.05527%0.27CS..EExtended strand (participates in β ladder)trans-129.7138.2-178.8-60.8-91.5000110.4L387 W406 L407 Y409 R416 I429 Q430 K431L387-Y418 HydrophobicContact CD2-CD2 4.02Å; L387-Y418 HydrophobicContact CD2-CE2 3.79Å; W406-Y418 WeakPolarHBondContact CA-O 3.38Å; L407-Y418 HydrophobicContact CD2-CD2 3.86Å; L407-Y418 PolarHBondContact N-O 3.47Å; L407-Y418 PolarHBondContact O-N 2.59Å; Y409-Y418 HydrophobicContact CD1-CE2 4.01Å; Y409-Y418 HydrophobicContact CE1-CD2 4.44Å; Y409-Y418 AromaticContact CE1-CE2 3.5Å; Y409-Y418 HydrophobicContact CE1-CE2 3.5Å; R416-Y418 HydrophobicContact CB-CE2 3.69Å; Y418-I429 HydrophobicContact CD1-CD1 3.75Å; Y418-I429 HydrophobicContact CD1-CG1 3.69Å; Y418-I429 HydrophobicContact CE1-CD1 4.44Å; Y418-I429 HydrophobicContact CG-CD1 3.88Å; Y418-I429 HydrophobicContact CG-CG1 4.04Å; Y418-Q430 CarbonylContact C-O 3.53Å; Y418-Q430 WeakPolarHBondContact CA-O 3.46Å; Y418-K431 HydrophobicContact CD1-CB 3.88Å; Y418-K431 HydrophobicContact CD1-CG 4.26Å; Y418-K431 HydrophobicContact CE1-CB 3.72Å; Y418-K431 HydrophobicContact CE1-CD 4.43Å; Y418-K431 HydrophobicContact CE1-CG 3.85Å
419R94.1Very high88.8Confident59 Ų5947.8 Ų47.822%0.22329%0.287CS..EExtended strand (participates in β ladder)trans-89.3130.4166.3-17773.6-172.9149.94.3108.4S405 W406 I429 Q430S405-R419 WeakPolarHBondContact O-CD 3.49Å; S405-R419 PolarHBondContact O-NH1 2.8Å; S405-R419 VanDerWaalsContact O-NH1 3.12Å; S405-R419 PolarHBondContact OG-NH1 3.12Å; W406-R419 VanDerWaalsContact CE2-NH1 3.31Å; W406-R419 HydrophobicContact CE3-CB 4.27Å; W406-R419 HydrophobicContact CH2-CB 4.38Å; W406-R419 HydrophobicContact CZ3-CB 3.94Å; R419-I429 WeakPolarHBondContact O-CA 3.38Å; R419-Q430 HydrophobicContact CB-CB 4.37Å; R419-Q430 PolarHBondContact N-O 3.21Å; R419-Q430 PolarHBondContact O-N 3.16Å
420L93.4Very high88.6Confident3 Ų353 Ų532%0.01631%0.311CS..EExtended strand (participates in β ladder)trans-107.4127.9176.5-57.5178.9000109L359 I385 L400 S405 L407 I429L359-L420 HydrophobicContact CD2-CD1 3.72Å; I385-L420 HydrophobicContact CD1-CD2 3.6Å; L400-L420 HydrophobicContact CD1-CD1 4.01Å; S405-L420 PolarHBondContact O-N 2.93Å; L407-L420 HydrophobicContact CB-CD1 3.88Å; L407-L420 HydrophobicContact CB-CG 4.21Å; L407-L420 HydrophobicContact CD1-CD1 4.31Å; L420-I429 HydrophobicContact CD2-CB 4.18Å; L420-I429 HydrophobicContact CD2-CD1 3.83Å; L420-I429 HydrophobicContact CD2-CG1 3.79Å
421Q90.5Very high88.4Confident113 Ų11357.8 Ų57.853%0.52833%0.332SS..EExtended strand (participates in β ladder)trans-116.6111.5165.9-50.2174.6-20.100107.7S428Q421-S428 WeakPolarHBondContact CB-OG 3.33Å; Q421-S428 PolarHBondContact N-O 3.36Å; Q421-S428 PolarHBondContact O-N 3.38Å; Q421-S428 PolarHBondContact OE1-OG 3.14Å
422L85.3Confident88.3Confident54 Ų5458 Ų5828%0.28333%0.334SS..EExtended strand (participates in β ladder)trans-105.2103-177.1-60.7172000107.5L348 L384 V427L348-L422 HydrophobicContact CD1-CD1 3.24Å; L348-L422 HydrophobicContact CD2-CD1 4.49Å; L348-L422 HydrophobicContact CG-CD1 4.47Å; L384-L422 HydrophobicContact CD1-CD1 4.44Å; L384-L422 HydrophobicContact CD1-CD2 4.07Å; L422-V427 HydrophobicContact CD2-CB 4.1Å; L422-V427 HydrophobicContact CD2-CG1 3.54Å; L422-V427 HydrophobicContact CD2-CG2 3.7Å
423S77.9Confident88.1Confident55 Ų5561.2 Ų61.239%0.38536%0.358SS..  trans-89.2172165.477.10000109.9S425 N426S423-S425 PolarHBondContact O-N 2.91Å; S423-N426 PolarHBondContact N-O 3.09Å; S423-N426 PolarHBondContact OG-N 3.47Å; S423-N426 PolarHBondContact OG-O 3.41Å
424S68.9Low88.1Confident113 Ų11365.2 Ų65.279%0.7936%0.361SS*.SBendtrans-61.3-26.1179.347.30000113
425S66.6Low88Confident99 Ų9966 Ų6669%0.69236%0.359SS*.SBendtrans-120.6-24.8-176.253.90000115.3S423S423-S425 PolarHBondContact O-N 2.91Å
426N78.5Confident87.8Confident115 Ų11566.4 Ų66.462%0.61536%0.362SS*.  trans-128.8141.3-175.3-71.5-20.8000111.8S423S423-N426 PolarHBondContact N-O 3.09Å; S423-N426 PolarHBondContact OG-N 3.47Å; S423-N426 PolarHBondContact OG-O 3.41Å
427V87.7Confident87.6Confident54 Ų5474.9 Ų74.933%0.32739%0.394SS..EExtended strand (participates in β ladder)trans-113.1116175.1176.90000108.3L384 I385 L422L384-V427 HydrophobicContact CB-CG2 4.15Å; L384-V427 HydrophobicContact CD2-CG2 4.09Å; I385-V427 HydrophobicContact CD1-CG1 3.46Å; I385-V427 VanDerWaalsContact CD1-CG1 3.46Å; I385-V427 HydrophobicContact CG1-CG1 3.46Å; I385-V427 VanDerWaalsContact CG1-CG1 3.46Å; L422-V427 HydrophobicContact CD2-CB 4.1Å; L422-V427 HydrophobicContact CD2-CG1 3.54Å; L422-V427 HydrophobicContact CD2-CG2 3.7Å
428S89.6Confident87.3Confident50 Ų5078.7 Ų78.735%0.3541%0.412SS..EExtended strand (participates in β ladder)trans-108.7137.9172.981.90000110.5Q421Q421-S428 WeakPolarHBondContact CB-OG 3.33Å; Q421-S428 PolarHBondContact N-O 3.36Å; Q421-S428 PolarHBondContact O-N 3.38Å; Q421-S428 PolarHBondContact OE1-OG 3.14Å
429I93Very high86.9Confident70 Ų7078.7 Ų78.736%0.35941%0.413SS..EExtended strand (participates in β ladder)trans-123.2122.6178.3-172.4165.7000109I385 L387 Y418 R419 L420I385-I429 HydrophobicContact CD1-CD1 4.39Å; L387-I429 HydrophobicContact CD1-CD1 4.18Å; L387-I429 HydrophobicContact CD2-CD1 4.13Å; Y418-I429 HydrophobicContact CD1-CD1 3.75Å; Y418-I429 HydrophobicContact CD1-CG1 3.69Å; Y418-I429 HydrophobicContact CE1-CD1 4.44Å; Y418-I429 HydrophobicContact CG-CD1 3.88Å; Y418-I429 HydrophobicContact CG-CG1 4.04Å; R419-I429 WeakPolarHBondContact O-CA 3.38Å; L420-I429 HydrophobicContact CD2-CB 4.18Å; L420-I429 HydrophobicContact CD2-CD1 3.83Å; L420-I429 HydrophobicContact CD2-CG1 3.79Å
430Q92.7Very high86.4Confident110 Ų11082.8 Ų82.851%0.51443%0.432SS..EExtended strand (participates in β ladder)trans-117122.1178.3-174.4179.12.100109.6Y418 R419Y418-Q430 CarbonylContact C-O 3.53Å; Y418-Q430 WeakPolarHBondContact CA-O 3.46Å; R419-Q430 HydrophobicContact CB-CB 4.37Å; R419-Q430 PolarHBondContact N-O 3.21Å; R419-Q430 PolarHBondContact O-N 3.16Å
431K92.8Very high86Confident102 Ų10283.7 Ų83.744%0.44344%0.439SS..EExtended strand (participates in β ladder)trans-74.9131.7175.1-174.2-173.9172.7-166.50110Y418 S433Y418-K431 HydrophobicContact CD1-CB 3.88Å; Y418-K431 HydrophobicContact CD1-CG 4.26Å; Y418-K431 HydrophobicContact CE1-CB 3.72Å; Y418-K431 HydrophobicContact CE1-CD 4.43Å; Y418-K431 HydrophobicContact CE1-CG 3.85Å; K431-S433 PolarHBondContact O-N 2.79Å
432V92.8Very high86.1Confident10 Ų1078.4 Ų78.46%0.06142%0.415CS..  trans-74.8120.4168.5-175.80000108.8W406 L417 L435W406-V432 HydrophobicContact CH2-CG2 4.5Å; W406-V432 HydrophobicContact CZ3-CG2 3.74Å; L417-V432 HydrophobicContact CB-CB 4.31Å; L417-V432 HydrophobicContact CB-CG2 4.3Å; L417-V432 HydrophobicContact CD2-CB 4.35Å; L417-V432 HydrophobicContact CD2-CG2 3.94Å; L417-V432 HydrophobicContact CG-CB 4.41Å; L417-V432 HydrophobicContact CG-CG2 3.91Å; L417-V432 PolarHBondContact O-N 2.82Å; V432-L435 HydrophobicContact CG1-CD2 4.45Å
433S86.2Confident86.5Confident104 Ų10477.1 Ų77.173%0.72741%0.407SS*.  trans-82.2-34.9-171.757.20000113.4K431K431-S433 PolarHBondContact O-N 2.79Å
434K87.6Confident87.3Confident163 Ų16377 Ų7771%0.70940%0.4SS*.  trans-108.5102.4-178-66.2178.8-177.9175.40110.1C473K434-C473 PolarHBondContact O-SG 2.96Å
435L90.9Very high88.6Confident51 Ų5171.9 Ų71.927%0.26736%0.364SS..  trans-98.1147.2170.9-68.8175.9000110.4V415 L417 V432 L439V415-L435 WeakPolarHBondContact O-CD1 3.5Å; L417-L435 HydrophobicContact CB-CD2 3.87Å; L417-L435 HydrophobicContact CD2-CD2 4.22Å; V432-L435 HydrophobicContact CG1-CD2 4.45Å; L435-L439 HydrophobicContact CB-CD1 4.43Å; L435-L439 HydrophobicContact CD2-CD1 4.26Å
436P90.5Very high90Very high20 Ų2068 Ų6813%0.1334%0.337CS..  trans-54.1144.6171.8-26.934.2000112.8E438 L439 V466P436-E438 VanDerWaalsContact CB-OE2 3.28Å; P436-E438 WeakPolarHBondContact CB-OE2 3.28Å; P436-E438 PolarHBondContact O-N 2.88Å; P436-L439 HydrophobicContact CB-CG 4.48Å; P436-L439 PolarHBondContact O-N 2.84Å; P436-V466 HydrophobicContact CG-CG1 4.19Å; P436-V466 HydrophobicContact CG-CG2 4.18Å
437R89.3Confident90.9Very high213 Ų21363.1 Ų63.180%0.80431%0.31SS*.THydrogen-bonded Turntrans-69.2-18.4-178.6-67.6-179.1178.4-179.5-0.2112.5L439 K440R437-L439 VanDerWaalsContact C-N 3.31Å; R437-K440 WeakPolarHBondContact O-CD 3.47Å; R437-K440 WeakPolarHBondContact O-CE 3.12Å; R437-K440 WeakPolarHBondContact O-CG 3.47Å
438E89.6Confident91.3Very high81 Ų8160.7 Ų60.738%0.37930%0.296SS..THydrogen-bonded Turntrans-74.8-19.5179.2-61.572.2-158.600112.2P436 K440 V464 Y475P436-E438 VanDerWaalsContact CB-OE2 3.28Å; P436-E438 WeakPolarHBondContact CB-OE2 3.28Å; P436-E438 PolarHBondContact O-N 2.88Å; E438-K440 PolarHBondContact O-N 3.39Å; E438-V464 HydrophobicContact CB-CG1 4.02Å; E438-V464 HydrophobicContact CB-CG2 4.26Å; E438-Y475 HydrophobicContact CB-CD2 4.28Å; E438-Y475 HydrophobicContact CB-CE2 4.4Å; E438-Y475 HydrophobicContact CG-CD2 4.02Å; E438-Y475 HydrophobicContact CG-CE2 3.98Å
439L88.3Confident91.5Very high14 Ų1459.7 Ų59.77%0.07329%0.289CS..  trans-78.969.9175.3-68-179.4000111.2V415 L435 P436 R437 V442 A456 V464 V466V415-L439 HydrophobicContact CB-CB 4.46Å; V415-L439 HydrophobicContact CG1-CD1 4.45Å; V415-L439 HydrophobicContact CG2-CB 4.29Å; L435-L439 HydrophobicContact CB-CD1 4.43Å; L435-L439 HydrophobicContact CD2-CD1 4.26Å; P436-L439 HydrophobicContact CB-CG 4.48Å; P436-L439 PolarHBondContact O-N 2.84Å; R437-L439 VanDerWaalsContact C-N 3.31Å; L439-V442 HydrophobicContact CD2-CG2 4.48Å; L439-A456 HydrophobicContact CD2-CB 3.52Å; L439-V464 HydrophobicContact CD2-CB 4.11Å; L439-V464 HydrophobicContact CD2-CG1 3.95Å; L439-V466 HydrophobicContact CD1-CG2 4.2Å; L439-V466 HydrophobicContact CD2-CG2 4.09Å; L439-V466 HydrophobicContact CG-CG2 4.28Å
440K83.4Confident91.4Very high144 Ų14460.2 Ų60.263%0.62629%0.292SS*.  trans-124.7145.1175.2-67.7176179.6-179.10109.3R437 E438 S458R437-K440 WeakPolarHBondContact O-CD 3.47Å; R437-K440 WeakPolarHBondContact O-CE 3.12Å; R437-K440 WeakPolarHBondContact O-CG 3.47Å; E438-K440 PolarHBondContact O-N 3.39Å; K440-S458 PolarHBondContact O-OG 2.87Å
441S84Confident91.5Very high22 Ų2255.3 Ų55.315%0.15427%0.27CS..SBendtrans53.756.2177.3-1660000112.4H443S441-H443 PolarHBondContact O-CE1 3.29Å; S441-H443 PolarHBondContact O-NE2 2.82Å; S441-H443 PolarHBondContact OG-CE1 2.88Å
442V93.2Very high91.6Very high3 Ų353.4 Ų53.42%0.01827%0.269CS..  trans-87.1129-177.2172.60000110.9A410 V415 L439 L445 A456 S457A410-V442 HydrophobicContact CB-CB 4Å; A410-V442 HydrophobicContact CB-CG1 4.09Å; V415-V442 HydrophobicContact CG2-CB 3.77Å; V415-V442 HydrophobicContact CG2-CG2 3.47Å; V415-V442 VanDerWaalsContact CG2-CG2 3.47Å; L439-V442 HydrophobicContact CD2-CG2 4.48Å; V442-L445 HydrophobicContact CG1-CD2 3.75Å; V442-L445 HydrophobicContact CG1-CG 3.83Å; V442-A456 HydrophobicContact CG1-CB 3.9Å; V442-A456 HydrophobicContact CG2-CB 3.93Å; V442-S457 CarbonylContact C-O 3.56Å; V442-S457 WeakPolarHBondContact CA-O 3.25Å; V442-S457 WeakPolarHBondContact CG1-O 3.31Å
443H92.4Very high91.8Very high26 Ų2656.1 Ų56.112%0.1228%0.278CS..  trans-101.2-35.8-177-56.4-45000112.9N92 L93 C397 S441 S457N92-H443 VanDerWaalsContact C-CE1 3.45Å; N92-H443 PolarHBondContact O-CE1 3.4Å; L93-H443 HydrophobicContact CD1-CB 4.22Å; C397-H443 PolarHBondContact SG-O 2.7Å; S441-H443 PolarHBondContact O-CE1 3.29Å; S441-H443 PolarHBondContact O-NE2 2.82Å; S441-H443 PolarHBondContact OG-CE1 2.88Å; H443-S457 PolarHBondContact N-O 2.9Å
444Q95.2Very high92.3Very high52 Ų5251.1 Ų51.124%0.24324%0.243CC..EExtended strand (participates in β ladder)trans-139.9145.1178.8-17263.4-64.300111A456 S457 H490 L492Q444-A456 WeakPolarHBondContact O-CA 3.17Å; Q444-S457 WeakPolarHBondContact CA-OG 3.29Å; Q444-S457 VanDerWaalsContact CB-OG 3.28Å; Q444-S457 WeakPolarHBondContact CB-OG 3.26Å; Q444-S457 PolarHBondContact N-OG 2.88Å; Q444-S457 PolarHBondContact O-N 2.82Å; Q444-H490 PolarHBondContact NE2-O 2.99Å; Q444-L492 HydrophobicContact CB-CD1 3.91Å; Q444-L492 HydrophobicContact CB-CG 4.19Å; Q444-L492 HydrophobicContact CG-CB 4.23Å; Q444-L492 HydrophobicContact CG-CD1 3.82Å; Q444-L492 HydrophobicContact CG-CG 3.9Å
445L96.8Very high92.8Very high7 Ų743.4 Ų43.44%0.03721%0.21CC..EExtended strand (participates in β ladder)trans-125.7138.9178.4-72.1167000110.3A399 A408 A410 V442 L454 F455 A456A399-L445 HydrophobicContact CB-CB 3.87Å; A408-L445 HydrophobicContact CB-CD1 4.18Å; A410-L445 HydrophobicContact CB-CD1 4.01Å; V442-L445 HydrophobicContact CG1-CD2 3.75Å; V442-L445 HydrophobicContact CG1-CG 3.83Å; L445-L454 HydrophobicContact CD2-CD1 4.11Å; L445-L454 HydrophobicContact CD2-CD2 4.39Å; L445-L454 HydrophobicContact CD2-CG 4.41Å; L445-F455 WeakPolarHBondContact CA-O 3.42Å; L445-A456 HydrophobicContact CD2-CB 3.74Å
446C96.6Very high93.1Very high18 Ų1841 Ų4112%0.12220%0.197CC..EExtended strand (participates in β ladder)trans-152.4153.6164.8710000111.9F455 L492C446-F455 PolarHBondContact N-O 2.65Å; C446-F455 PolarHBondContact O-N 3.02Å; C446-L492 HydrophobicContact CB-CB 4.36Å; C446-L492 WeakPolarHBondContact SG-CB 3.4Å
447F97.2Very high93.2Very high11 Ų1140 Ų405%0.04819%0.191CC..EExtended strand (participates in β ladder)trans-97.8152.6174.9-70.6-90.7000110.7A399 W406 A408 L417 R453 L454 L468 P494A399-F447 HydrophobicContact CB-CD2 3.75Å; A399-F447 HydrophobicContact CB-CE2 3.7Å; A399-F447 WeakPolarHBondContact O-CE2 3.14Å; W406-F447 HydrophobicContact CB-CD1 4.29Å; W406-F447 HydrophobicContact CB-CE1 3.45Å; W406-F447 VanDerWaalsContact CB-CE1 3.45Å; W406-F447 HydrophobicContact CB-CZ 3.62Å; W406-F447 HydrophobicContact CG-CE1 4.12Å; A408-F447 HydrophobicContact CB-CE2 4.21Å; A408-F447 HydrophobicContact CB-CZ 3.94Å; L417-F447 HydrophobicContact CD1-CE1 4.36Å; L417-F447 HydrophobicContact CD1-CZ 4.1Å; F447-R453 WeakPolarHBondContact CA-O 3.33Å; F447-L454 HydrophobicContact CD1-CB 4.42Å; F447-L454 HydrophobicContact CD1-CD1 4.09Å; F447-L454 HydrophobicContact CD2-CD1 4.26Å; F447-L454 HydrophobicContact CE1-CB 4.29Å; F447-L454 HydrophobicContact CE1-CD1 3.83Å; F447-L454 HydrophobicContact CE2-CD1 4Å; F447-L454 HydrophobicContact CG-CD1 4.3Å; F447-L454 HydrophobicContact CZ-CD1 3.79Å; F447-L468 HydrophobicContact CD1-CD1 3.57Å; F447-L468 HydrophobicContact CE1-CD1 3.45Å; F447-L468 VanDerWaalsContact CE1-CD1 3.45Å; F447-P494 WeakPolarHBondContact O-CG 3.31Å
448S96.1Very high93.3Very high4 Ų430.7 Ų30.73%0.02816%0.158CC..  trans-65.1156.8167.354.70000112D450 S451 C452 R453S448-D450 VanDerWaalsContact CB-OD1 3.23Å; S448-D450 WeakPolarHBondContact CB-OD1 3.42Å; S448-D450 PolarHBondContact O-N 3.34Å; S448-D450 PolarHBondContact OG-OD1 3.34Å; S448-S451 WeakPolarHBondContact O-CA 3.07Å; S448-S451 PolarHBondContact O-N 3.2Å; S448-C452 PolarHBondContact OG-N 2.63Å; S448-R453 PolarHBondContact N-O 3.33Å; S448-R453 PolarHBondContact OG-N 3.06Å; S448-R453 PolarHBondContact OG-O 3.02Å
449S92.4Very high93.1Very high29 Ų2927.6 Ų27.620%0.20315%0.146CC..THydrogen-bonded Turntrans-59.1-32-179.959.10000113.6K345 S451 E496K345-S449 PolarHBondContact NZ-O 3.34Å; S449-S451 VanDerWaalsContact C-N 3.3Å; S449-E496 VanDerWaalsContact CB-O 3.28Å; S449-E496 WeakPolarHBondContact CB-O 3.39Å; S449-E496 PolarHBondContact OG-O 2.98Å
450D92.6Very high92.9Very high80 Ų8033.1 Ų33.143%0.42817%0.169SC..THydrogen-bonded Turntrans-80-6.9174.567.50.5000113.7S448 C452S448-D450 VanDerWaalsContact CB-OD1 3.23Å; S448-D450 WeakPolarHBondContact CB-OD1 3.42Å; S448-D450 PolarHBondContact O-N 3.34Å; S448-D450 PolarHBondContact OG-OD1 3.34Å; D450-C452 PolarHBondContact O-N 2.88Å; D450-C452 WeakPolarHBondContact OD1-CB 3.41Å; D450-C452 PolarHBondContact OD1-N 2.86Å
451S94.8Very high93.2Very high7 Ų726.3 Ų26.35%0.04914%0.14CC..SBendtrans63.117.1-176.5-49.70000115.3P402 C403 S448 S449P402-S451 VanDerWaalsContact CD-OG 3.31Å; P402-S451 WeakPolarHBondContact CD-OG 3.44Å; C403-S451 PolarHBondContact N-OG 3.41Å; C403-S451 WeakPolarHBondContact SG-CB 3.29Å; C403-S451 PolarHBondContact SG-OG 2.89Å; S448-S451 WeakPolarHBondContact O-CA 3.07Å; S448-S451 PolarHBondContact O-N 3.2Å; S449-S451 VanDerWaalsContact C-N 3.3Å
452C94.2Very high93.6Very high63 Ų6325.7 Ų25.743%0.42614%0.136SC..SBendtrans-95.2-11.2-178.8-630000113.6S448 D450 L468S448-C452 PolarHBondContact OG-N 2.63Å; D450-C452 PolarHBondContact O-N 2.88Å; D450-C452 WeakPolarHBondContact OD1-CB 3.41Å; D450-C452 PolarHBondContact OD1-N 2.86Å; C452-L468 PolarHBondContact O-N 3.44Å
453R95.9Very high93.7Very high66 Ų6625.6 Ų25.625%0.24914%0.135CC..EExtended strand (participates in β ladder)trans-134143.5-178.8-56.1179-171.3-178.40111.3F447 S448 F455 V466 L515 M518F447-R453 WeakPolarHBondContact CA-O 3.33Å; S448-R453 PolarHBondContact N-O 3.33Å; S448-R453 PolarHBondContact OG-N 3.06Å; S448-R453 PolarHBondContact OG-O 3.02Å; R453-F455 HydrophobicContact CB-CE1 4.4Å; R453-F455 HydrophobicContact CB-CZ 4.19Å; R453-V466 CarbonylContact C-O 3.53Å; R453-V466 VanDerWaalsContact CA-O 3.24Å; R453-V466 WeakPolarHBondContact CA-O 3.21Å; R453-L515 PolarHBondContact NH1-O 3.25Å; R453-M518 VanDerWaalsContact NH1-CE 3.27Å
454L97.1Very high93.9Very high0 Ų024.5 Ų24.50%013%0.13CC..EExtended strand (participates in β ladder)trans-107.2128.5167.917966.1000108.8A408 L417 L445 F447 V466 L468A408-L454 HydrophobicContact CB-CD1 4.29Å; A408-L454 HydrophobicContact CB-CD2 4.31Å; L417-L454 HydrophobicContact CD1-CD2 4.44Å; L445-L454 HydrophobicContact CD2-CD1 4.11Å; L445-L454 HydrophobicContact CD2-CD2 4.39Å; L445-L454 HydrophobicContact CD2-CG 4.41Å; F447-L454 HydrophobicContact CD1-CB 4.42Å; F447-L454 HydrophobicContact CD1-CD1 4.09Å; F447-L454 HydrophobicContact CD2-CD1 4.26Å; F447-L454 HydrophobicContact CE1-CB 4.29Å; F447-L454 HydrophobicContact CE1-CD1 3.83Å; F447-L454 HydrophobicContact CE2-CD1 4Å; F447-L454 HydrophobicContact CG-CD1 4.3Å; F447-L454 HydrophobicContact CZ-CD1 3.79Å; L454-V466 HydrophobicContact CB-CB 4.32Å; L454-V466 PolarHBondContact N-O 3.04Å; L454-V466 PolarHBondContact O-N 2.96Å; L454-L468 HydrophobicContact CB-CD1 4.24Å; L454-L468 HydrophobicContact CB-CD2 4.21Å; L454-L468 HydrophobicContact CB-CG 4.42Å
455F97.6Very high94Very high0 Ų022 Ų220%012%0.118CC..EExtended strand (participates in β ladder)trans-104.2126.3170.8-53.7-64.6000108.5L445 C446 R453 V463 V465 L492 P494 L501 L515L445-F455 WeakPolarHBondContact CA-O 3.42Å; C446-F455 PolarHBondContact N-O 2.65Å; C446-F455 PolarHBondContact O-N 3.02Å; R453-F455 HydrophobicContact CB-CE1 4.4Å; R453-F455 HydrophobicContact CB-CZ 4.19Å; F455-V463 HydrophobicContact CB-CG1 3.99Å; F455-V465 HydrophobicContact CD1-CB 4.42Å; F455-V465 HydrophobicContact CD1-CG1 4.02Å; F455-V465 HydrophobicContact CD1-CG2 4.02Å; F455-V465 HydrophobicContact CE1-CG1 3.73Å; F455-V465 HydrophobicContact CE1-CG2 4.18Å; F455-L492 HydrophobicContact CB-CD1 4.46Å; F455-P494 HydrophobicContact CD2-CB 4.38Å; F455-P494 HydrophobicContact CE2-CB 3.92Å; F455-L501 HydrophobicContact CD1-CD2 3.84Å; F455-L501 HydrophobicContact CD2-CD1 4.24Å; F455-L501 HydrophobicContact CE1-CD2 4.16Å; F455-L501 HydrophobicContact CE2-CD1 4.5Å; F455-L501 HydrophobicContact CG-CD1 4.43Å; F455-L501 HydrophobicContact CG-CD2 4.06Å; F455-L515 HydrophobicContact CE1-CD1 4.49Å; F455-L515 HydrophobicContact CE1-CD2 3.61Å; F455-L515 HydrophobicContact CE2-CD1 4.5Å; F455-L515 HydrophobicContact CZ-CD1 3.76Å; F455-L515 HydrophobicContact CZ-CD2 3.74Å; F455-L515 HydrophobicContact CZ-CG 4.41Å
456A96.9Very high94Very high0 Ų021.7 Ų21.70%012%0.117CC..EExtended strand (participates in β ladder)trans-125.7118.5177.400000109.1L439 V442 Q444 L445 V463 V464L439-A456 HydrophobicContact CD2-CB 3.52Å; V442-A456 HydrophobicContact CG1-CB 3.9Å; V442-A456 HydrophobicContact CG2-CB 3.93Å; Q444-A456 WeakPolarHBondContact O-CA 3.17Å; L445-A456 HydrophobicContact CD2-CB 3.74Å; A456-V463 CarbonylContact O-C 3.51Å; A456-V463 WeakPolarHBondContact O-CA 3.16Å; A456-V464 PolarHBondContact N-O 2.73Å; A456-V464 PolarHBondContact O-N 3.14Å
457S94.4Very high93.9Very high0 Ų021.6 Ų21.60%012%0.117CC..EExtended strand (participates in β ladder)trans-74.6135.5171.667.90000109.9V442 H443 Q444 S462 I489V442-S457 CarbonylContact C-O 3.56Å; V442-S457 WeakPolarHBondContact CA-O 3.25Å; V442-S457 WeakPolarHBondContact CG1-O 3.31Å; H443-S457 PolarHBondContact N-O 2.9Å; Q444-S457 WeakPolarHBondContact CA-OG 3.29Å; Q444-S457 VanDerWaalsContact CB-OG 3.28Å; Q444-S457 WeakPolarHBondContact CB-OG 3.26Å; Q444-S457 PolarHBondContact N-OG 2.88Å; Q444-S457 PolarHBondContact O-N 2.82Å; S457-S462 CarbonylContact C-O 3.54Å; S457-S462 WeakPolarHBondContact CA-O 3.27Å; S457-I489 PolarHBondContact OG-O 2.9Å
458S89.6Confident93.8Very high18 Ų1821.7 Ų21.713%0.12612%0.118CC..EExtended strand (participates in β ladder)trans-123.6174.7-179.3177.80000108.9K440 S462K440-S458 PolarHBondContact O-OG 2.87Å; S458-S462 PolarHBondContact N-O 3.46Å
459S85.4Confident93.3Very high16 Ų1624.7 Ų24.711%0.11213%0.134CC..THydrogen-bonded Turntrans-43.3155.5169.4-54.10000114N92 S462N92-S459 WeakPolarHBondContact OD1-CB 3.43Å; N92-S459 PolarHBondContact OD1-OG 2.95Å; S459-S462 PolarHBondContact O-OG 3.09Å
460F84.6Confident92.6Very high130 Ų13031.4 Ų31.457%0.5716%0.162SC*.THydrogen-bonded Turntrans60.142.8176.7-50.8-76000114.1S462 S485 K486F460-S462 PolarHBondContact O-N 2.88Å; F460-S462 VanDerWaalsContact O-N 3.13Å; F460-S485 CarbonylContact C-O 3.33Å; F460-K486 HydrophobicContact CD1-CG 4.18Å; F460-K486 HydrophobicContact CE1-CD 4.5Å
461S89.7Confident91.8Very high0 Ų031.8 Ų31.80%017%0.167CC..THydrogen-bonded Turntrans46.747.6179.1-82.80000112.9H481 Q487 I489 N505S461-H481 PolarHBondContact O-CD2 2.84Å; S461-H481 PolarHBondContact O-N 3.47Å; S461-Q487 PolarHBondContact N-O 2.77Å; S461-Q487 PolarHBondContact OG-O 3.09Å; S461-I489 VanDerWaalsContact C-CD1 3.46Å; S461-N505 PolarHBondContact OG-ND2 3.49Å
462S92.6Very high91.3Very high10 Ų1035.1 Ų35.17%0.0719%0.185CC..EExtended strand (participates in β ladder)trans-118.3151.8-17869.90000112.1S457 S458 S459 F460 L479S457-S462 CarbonylContact C-O 3.54Å; S457-S462 WeakPolarHBondContact CA-O 3.27Å; S458-S462 PolarHBondContact N-O 3.46Å; S459-S462 PolarHBondContact O-OG 3.09Å; F460-S462 PolarHBondContact O-N 2.88Å; F460-S462 VanDerWaalsContact O-N 3.13Å; S462-L479 CarbonylContact C-O 3.54Å; S462-L479 VanDerWaalsContact CA-O 3.25Å; S462-L479 WeakPolarHBondContact CA-O 3.27Å
463V95.9Very high91.2Very high0 Ų032.8 Ų32.80%017%0.169CC..EExtended strand (participates in β ladder)trans-124.7118.8176.7-175.40000109.6F455 A456 T478 L479 I489 L492 L501 T503F455-V463 HydrophobicContact CB-CG1 3.99Å; A456-V463 CarbonylContact O-C 3.51Å; A456-V463 WeakPolarHBondContact O-CA 3.16Å; V463-T478 CarbonylContact O-C 3.58Å; V463-T478 WeakPolarHBondContact O-CA 3.43Å; V463-L479 HydrophobicContact CB-CB 4.3Å; V463-L479 PolarHBondContact N-O 2.82Å; V463-L479 PolarHBondContact O-N 2.87Å; V463-I489 HydrophobicContact CG2-CD1 3.62Å; V463-L492 HydrophobicContact CG1-CD2 4.34Å; V463-L492 HydrophobicContact CG2-CD2 3.74Å; V463-L501 HydrophobicContact CG1-CD2 4.13Å; V463-T503 HydrophobicContact CG2-CG2 3.93Å
464V96.3Very high91.1Very high3 Ų335.3 Ų35.32%0.01818%0.182CC..EExtended strand (participates in β ladder)trans-82.8126.1173-175.80000108.4E438 L439 A456 V466 Y475E438-V464 HydrophobicContact CB-CG1 4.02Å; E438-V464 HydrophobicContact CB-CG2 4.26Å; L439-V464 HydrophobicContact CD2-CB 4.11Å; L439-V464 HydrophobicContact CD2-CG1 3.95Å; A456-V464 PolarHBondContact N-O 2.73Å; A456-V464 PolarHBondContact O-N 3.14Å; V464-V466 HydrophobicContact CG1-CG2 4.01Å; V464-Y475 HydrophobicContact CG1-CD2 3.97Å; V464-Y475 HydrophobicContact CG1-CE2 4.17Å
465V96.8Very high91Very high0 Ų039.7 Ų39.70%020%0.199CC..EExtended strand (participates in β ladder)trans-104.6121.6177.9-171.20000108.9F455 L476 H477 L479 M518F455-V465 HydrophobicContact CD1-CB 4.42Å; F455-V465 HydrophobicContact CD1-CG1 4.02Å; F455-V465 HydrophobicContact CD1-CG2 4.02Å; F455-V465 HydrophobicContact CE1-CG1 3.73Å; F455-V465 HydrophobicContact CE1-CG2 4.18Å; V465-L476 HydrophobicContact CG1-CB 4.45Å; V465-L476 HydrophobicContact CG1-CD1 4.2Å; V465-L476 PolarHBondContact O-N 3.2Å; V465-H477 PolarHBondContact N-O 2.73Å; V465-H477 PolarHBondContact O-N 3.12Å; V465-L479 HydrophobicContact CG2-CD1 3.76Å; V465-L479 HydrophobicContact CG2-CG 3.96Å; V465-M518 HydrophobicContact CG1-CE 4.1Å
466V96.4Very high90.8Very high0 Ų043.3 Ų43.30%022%0.218CC..EExtended strand (participates in β ladder)trans-120125.6-178.4-178.50000109.3P436 L439 R453 L454 V464 C473 K474P436-V466 HydrophobicContact CG-CG1 4.19Å; P436-V466 HydrophobicContact CG-CG2 4.18Å; L439-V466 HydrophobicContact CD1-CG2 4.2Å; L439-V466 HydrophobicContact CD2-CG2 4.09Å; L439-V466 HydrophobicContact CG-CG2 4.28Å; R453-V466 CarbonylContact C-O 3.53Å; R453-V466 VanDerWaalsContact CA-O 3.24Å; R453-V466 WeakPolarHBondContact CA-O 3.21Å; L454-V466 HydrophobicContact CB-CB 4.32Å; L454-V466 PolarHBondContact N-O 3.04Å; L454-V466 PolarHBondContact O-N 2.96Å; V464-V466 HydrophobicContact CG1-CG2 4.01Å; V466-C473 HydrophobicContact CG1-CB 3.67Å; V466-K474 CarbonylContact C-O 3.54Å; V466-K474 WeakPolarHBondContact CA-O 3.46Å
467A95.3Very high90.7Very high16 Ų1647 Ų4713%0.13224%0.235CC..EExtended strand (participates in β ladder)trans-74.3140.4168.700000110.3C473 K474 L476A467-C473 CarbonylContact O-C 3.59Å; A467-C473 WeakPolarHBondContact O-CA 3.26Å; A467-C473 WeakPolarHBondContact O-CB 3.37Å; A467-K474 HydrophobicContact CB-CB 4.49Å; A467-K474 PolarHBondContact N-O 3.2Å; A467-K474 PolarHBondContact O-N 2.97Å; A467-L476 HydrophobicContact CB-CD1 3.8Å; A467-L476 HydrophobicContact CB-CD2 3.84Å; A467-L476 HydrophobicContact CB-CG 3.77Å
468L94.1Very high90.8Very high14 Ų1448.3 Ų48.37%0.07324%0.243CC..EExtended strand (participates in β ladder)trans-112.2113.5178.6-55.9172.6000108.7W406 L417 F447 C452 L454 C473W406-L468 HydrophobicContact CD2-CD1 4.32Å; W406-L468 HydrophobicContact CG-CD1 4.14Å; W406-L468 HydrophobicContact CZ2-CB 4.06Å; L417-L468 HydrophobicContact CD2-CD2 3.72Å; F447-L468 HydrophobicContact CD1-CD1 3.57Å; F447-L468 HydrophobicContact CE1-CD1 3.45Å; F447-L468 VanDerWaalsContact CE1-CD1 3.45Å; C452-L468 PolarHBondContact O-N 3.44Å; L454-L468 HydrophobicContact CB-CD1 4.24Å; L454-L468 HydrophobicContact CB-CD2 4.21Å; L454-L468 HydrophobicContact CB-CG 4.42Å; L468-C473 HydrophobicContact CD2-CB 4.06Å
469D87.5Confident91Very high66 Ų6647.7 Ų47.735%0.35324%0.238SC..  trans-100.6172.1171.6-66.7-26.3000109.3W406 T471 D472 K474W406-D469 VanDerWaalsContact CH2-O 3.26Å; W406-D469 WeakPolarHBondContact CH2-O 3.49Å; W406-D469 WeakPolarHBondContact CZ2-O 3.39Å; D469-T471 PolarHBondContact O-N 3.04Å; D469-D472 PolarHBondContact N-O 3.3Å; D469-K474 IonicContact OD2-NZ 2.78Å; D469-K474 PolarHBondContact OD2-NZ 2.77Å
470Q77.3Confident91.2Very high171 Ų17153.9 Ų53.980%0.79926%0.263SS*.SBendtrans-53.6-35.4-173.4-68.7-176.40.200114.6
471T76Confident91.3Very high87 Ų8748.5 Ų48.553%0.53424%0.24SC..SBendtrans-122.7-21.6-177.253.50000114.1D469D469-T471 PolarHBondContact O-N 3.04Å
472D84.2Confident90.8Very high78 Ų7856.8 Ų56.842%0.41728%0.276SS..  trans-127.6166.7-168.7-71.6-36.4000111.5D469D469-D472 PolarHBondContact N-O 3.3Å
473C91.6Very high90.1Very high14 Ų1458.9 Ų58.910%0.09529%0.29CS..EExtended strand (participates in β ladder)trans-131143.6171.470.40000110.1L417 K434 V466 A467 L468L417-C473 HydrophobicContact CD2-CB 4.14Å; K434-C473 PolarHBondContact O-SG 2.96Å; V466-C473 HydrophobicContact CG1-CB 3.67Å; A467-C473 CarbonylContact O-C 3.59Å; A467-C473 WeakPolarHBondContact O-CA 3.26Å; A467-C473 WeakPolarHBondContact O-CB 3.37Å; L468-C473 HydrophobicContact CD2-CB 4.06Å
474K93.4Very high89.3Confident118 Ų11861.8 Ų61.851%0.51332%0.32SS..EExtended strand (participates in β ladder)trans-127.7132.9-175.7-68.5174.2-174.3138.90110.2V466 A467 D469 L476V466-K474 CarbonylContact C-O 3.54Å; V466-K474 WeakPolarHBondContact CA-O 3.46Å; A467-K474 HydrophobicContact CB-CB 4.49Å; A467-K474 PolarHBondContact N-O 3.2Å; A467-K474 PolarHBondContact O-N 2.97Å; D469-K474 IonicContact OD2-NZ 2.78Å; D469-K474 PolarHBondContact OD2-NZ 2.77Å; K474-L476 PolarHBondContact O-N 2.97Å
475Y95.4Very high88.8Confident93 Ų9362.2 Ų62.237%0.36532%0.323SS..EExtended strand (participates in β ladder)trans-62.5131.9169.5168.3-99.6000110E438 V464 H477 T478E438-Y475 HydrophobicContact CB-CD2 4.28Å; E438-Y475 HydrophobicContact CB-CE2 4.4Å; E438-Y475 HydrophobicContact CG-CD2 4.02Å; E438-Y475 HydrophobicContact CG-CE2 3.98Å; V464-Y475 HydrophobicContact CG1-CD2 3.97Å; V464-Y475 HydrophobicContact CG1-CE2 4.17Å; Y475-H477 VanDerWaalsContact CE2-C 3.48Å; Y475-T478 WeakPolarHBondContact CE2-OG1 3.37Å; Y475-T478 PolarHBondContact OH-N 2.74Å; Y475-T478 VanDerWaalsContact OH-N 3.16Å; Y475-T478 PolarHBondContact OH-OG1 2.98Å
476L94.1Very high88.4Confident76 Ų7667.2 Ų67.240%0.39835%0.345SS..EExtended strand (participates in β ladder)trans-106.9-55.5175.1-65-177.2000111.7V465 A467 K474 M518V465-L476 HydrophobicContact CG1-CB 4.45Å; V465-L476 HydrophobicContact CG1-CD1 4.2Å; V465-L476 PolarHBondContact O-N 3.2Å; A467-L476 HydrophobicContact CB-CD1 3.8Å; A467-L476 HydrophobicContact CB-CD2 3.84Å; A467-L476 HydrophobicContact CB-CG 3.77Å; K474-L476 PolarHBondContact O-N 2.97Å; L476-M518 HydrophobicContact CD1-CE 3.99Å
477H94.9Very high88.2Confident76 Ų7668.9 Ų68.935%0.35235%0.353SS..EExtended strand (participates in β ladder)trans-163158.9-172.3-156.867000112V465 Y475 M518V465-H477 PolarHBondContact N-O 2.73Å; V465-H477 PolarHBondContact O-N 3.12Å; Y475-H477 VanDerWaalsContact CE2-C 3.48Å; H477-M518 HydrophobicContact CB-CB 4.31Å; H477-M518 HydrophobicContact CB-CG 4.43Å; H477-M518 PolarHBondContact NE2-O 3.26Å
478T95Very high88Confident29 Ų2968.3 Ų68.318%0.17835%0.348CS..EExtended strand (participates in β ladder)trans-113.8111.2167.5-61.30000109.2V463 Y475 K480V463-T478 CarbonylContact O-C 3.58Å; V463-T478 WeakPolarHBondContact O-CA 3.43Å; Y475-T478 WeakPolarHBondContact CE2-OG1 3.37Å; Y475-T478 PolarHBondContact OH-N 2.74Å; Y475-T478 VanDerWaalsContact OH-N 3.16Å; Y475-T478 PolarHBondContact OH-OG1 2.98Å; T478-K480 HydrophobicContact CG2-CG 4.17Å
479L93.9Very high88Confident4 Ų467.6 Ų67.62%0.02134%0.344CS..EExtended strand (participates in β ladder)trans-77.8127.6174.2-58.4169.7000108.6S462 V463 V465 L501 F513 M518S462-L479 CarbonylContact C-O 3.54Å; S462-L479 VanDerWaalsContact CA-O 3.25Å; S462-L479 WeakPolarHBondContact CA-O 3.27Å; V463-L479 HydrophobicContact CB-CB 4.3Å; V463-L479 PolarHBondContact N-O 2.82Å; V463-L479 PolarHBondContact O-N 2.87Å; V465-L479 HydrophobicContact CG2-CD1 3.76Å; V465-L479 HydrophobicContact CG2-CG 3.96Å; L479-L501 HydrophobicContact CD1-CD2 3.99Å; L479-F513 HydrophobicContact CB-CD1 3.88Å; L479-F513 HydrophobicContact CB-CD2 4.49Å; L479-F513 HydrophobicContact CB-CE1 3.84Å; L479-F513 HydrophobicContact CB-CE2 4.44Å; L479-F513 HydrophobicContact CB-CG 4.22Å; L479-F513 HydrophobicContact CB-CZ 4.14Å; L479-F513 HydrophobicContact CD1-CB 3.9Å; L479-F513 HydrophobicContact CD1-CD1 4.23Å; L479-F513 HydrophobicContact CD1-CD2 4.28Å; L479-F513 HydrophobicContact CD1-CG 3.88Å; L479-F513 HydrophobicContact CD2-CB 4.34Å; L479-F513 HydrophobicContact CD2-CD1 3.81Å; L479-F513 HydrophobicContact CD2-CE1 4.47Å; L479-F513 HydrophobicContact CD2-CG 4.23Å; L479-F513 HydrophobicContact CG-CD1 4.18Å; L479-F513 HydrophobicContact CG-CG 4.34Å; L479-M518 HydrophobicContact CD2-CB 4.44Å; L479-M518 WeakPolarHBondContact CD2-O 3.15Å
480K90.9Very high88.3Confident147 Ų14766.4 Ų66.464%0.63934%0.336SS*.EExtended strand (participates in β ladder)trans-119.2140179.5-63.8-175178.6-175.80110.6T478T478-K480 HydrophobicContact CG2-CG 4.17Å
481H87Confident89.2Confident17 Ų1759.2 Ų59.28%0.07930%0.303CS..  trans-64.9146.2167.4-74.9-149.6000109.8S461 T503 E509 H511 F513S461-H481 PolarHBondContact O-CD2 2.84Å; S461-H481 PolarHBondContact O-N 3.47Å; H481-T503 PolarHBondContact NE2-OG1 2.66Å; H481-E509 IonicContact ND1-OE2 3.97Å; H481-H511 AromaticContact CD2-ND1 3.71Å; H481-H511 AromaticContact CE1-CG 3.92Å; H481-H511 AromaticContact CE1-ND1 3.17Å; H481-H511 PolarHBondContact CE1-ND1 3.39Å; H481-H511 AromaticContact CG-CE1 3.86Å; H481-H511 AromaticContact CG-ND1 3.17Å; H481-H511 AromaticContact ND1-CE1 3.56Å; H481-H511 AromaticContact ND1-CG 3.87Å; H481-H511 AromaticContact ND1-ND1 2.8Å; H481-H511 PolarHBondContact ND1-ND1 3.38Å; H481-H511 AromaticContact NE2-ND1 3.68Å; H481-F513 AromaticContact CD2-CZ 3.77Å
482K79.1Confident90.2Very high173 Ų17356 Ų5675%0.75228%0.282SS*.SBendtrans-85-16.1178.4-75.5-172.1-178.2-177.40113.4G484 L520K482-G484 VanDerWaalsContact C-N 3.26Å; K482-G484 PolarHBondContact O-N 3.03Å; K482-L520 HydrophobicContact CB-CD2 4.35Å; K482-L520 HydrophobicContact CD-CD2 3.73Å; K482-L520 HydrophobicContact CG-CD2 3.82Å
483S76.8Confident90.7Very high54 Ų5452.9 Ų52.938%0.37827%0.267SS..SBendtrans-69-20.7-175.648.70000113.9S485 E509S483-S485 PolarHBondContact O-N 2.8Å; S483-S485 PolarHBondContact OG-N 3.07Å; S483-E509 VanDerWaalsContact CB-CD 3.5Å; S483-E509 WeakPolarHBondContact CB-OE1 3.36Å; S483-E509 VanDerWaalsContact CB-OE2 3.25Å; S483-E509 WeakPolarHBondContact CB-OE2 3.43Å; S483-E509 PolarHBondContact OG-OE1 3.44Å; S483-E509 PolarHBondContact OG-OE2 3.01Å
484G79.9Confident90.9Very high61 Ų6153.9 Ų53.963%0.62927%0.273SS*.  trans74.610.3-171.300000113.5K482 K486K482-G484 VanDerWaalsContact C-N 3.26Å; K482-G484 PolarHBondContact O-N 3.03Å; G484-K486 PolarHBondContact O-N 3.29Å
485S85.2Confident91Very high12 Ų1248.4 Ų48.48%0.08425%0.25CC..  trans-56.1137.8175176.80000111.1F460 S483 Q487 N505 D507F460-S485 CarbonylContact C-O 3.33Å; S483-S485 PolarHBondContact O-N 2.8Å; S483-S485 PolarHBondContact OG-N 3.07Å; S485-Q487 PolarHBondContact OG-N 3.19Å; S485-Q487 VanDerWaalsContact OG-N 3.14Å; S485-N505 PolarHBondContact OG-ND2 2.96Å; S485-D507 WeakPolarHBondContact CB-OD2 3.22Å; S485-D507 PolarHBondContact OG-OD2 3.08Å
486K88.8Confident90.8Very high106 Ų10648 Ų4846%0.46125%0.251SS..  trans-97-5.1174.5-59.3-172.5-176.11740112.7E91 F460 G484E91-K486 HydrophobicContact CG-CB 4.35Å; E91-K486 WeakPolarHBondContact OE2-CB 3.44Å; E91-K486 WeakPolarHBondContact OE2-CD 3.37Å; F460-K486 HydrophobicContact CD1-CG 4.18Å; F460-K486 HydrophobicContact CE1-CD 4.5Å; G484-K486 PolarHBondContact O-N 3.29Å
487Q91.6Very high90.5Very high35 Ų3547.6 Ų47.616%0.16425%0.249CC..SBendtrans-65.2149.8-177.3-63.4-54.6-23.400111.4S461 S485 N505 T506 D507S461-Q487 PolarHBondContact N-O 2.77Å; S461-Q487 PolarHBondContact OG-O 3.09Å; S485-Q487 PolarHBondContact OG-N 3.19Å; S485-Q487 VanDerWaalsContact OG-N 3.14Å; Q487-N505 HydrophobicContact CB-CB 4.17Å; Q487-T506 WeakPolarHBondContact CB-OG1 3.47Å; Q487-T506 WeakPolarHBondContact CG-OG1 3.21Å; Q487-T506 PolarHBondContact OE1-OG1 3.37Å; Q487-D507 HydrophobicContact CG-CB 4.24Å; Q487-D507 WeakPolarHBondContact CG-OD1 3.42Å; Q487-D507 VanDerWaalsContact CG-OD2 3.25Å; Q487-D507 WeakPolarHBondContact CG-OD2 3.39Å; Q487-D507 PolarHBondContact NE2-OD1 2.96Å
488P92.1Very high90.3Very high3 Ų345.1 Ų45.12%0.01925%0.245CC..  trans-69.1144.617429.7-34.3000110.3L93 H490 N505L93-P488 HydrophobicContact CD1-CB 3.84Å; L93-P488 HydrophobicContact CD1-CG 3.88Å; L93-P488 HydrophobicContact CD2-CG 4.08Å; L93-P488 HydrophobicContact CG-CB 4.12Å; L93-P488 HydrophobicContact CG-CG 3.93Å; P488-H490 PolarHBondContact O-N 3.45Å; P488-N505 WeakPolarHBondContact O-CB 3.46Å
489I94.2Very high90.2Very high0 Ų046.6 Ų46.60%025%0.25CC..EExtended strand (participates in β ladder)trans-80.6114.3169.9-68.1165.9000107.9S457 S461 V463 I491 L492 A504 N505S457-I489 PolarHBondContact OG-O 2.9Å; S461-I489 VanDerWaalsContact C-CD1 3.46Å; V463-I489 HydrophobicContact CG2-CD1 3.62Å; I489-I491 WeakPolarHBondContact CG2-O 3.25Å; I489-L492 HydrophobicContact CG2-CD2 3.67Å; I489-L492 HydrophobicContact CG2-CG 4.18Å; I489-A504 WeakPolarHBondContact CA-O 3.38Å; I489-A504 WeakPolarHBondContact CG2-O 3.42Å; I489-N505 HydrophobicContact CG1-CB 4.5Å
490H93.8Very high90.3Very high40 Ų4047.8 Ų47.819%0.18525%0.254CS..EExtended strand (participates in β ladder)trans-93.4-23.1179.265.6-62.7000113Q444 P488 A504 N505 P531Q444-H490 PolarHBondContact NE2-O 2.99Å; P488-H490 PolarHBondContact O-N 3.45Å; H490-A504 PolarHBondContact N-O 3.23Å; H490-A504 VanDerWaalsContact N-O 3.1Å; H490-A504 PolarHBondContact ND1-O 2.76Å; H490-A504 VanDerWaalsContact ND1-O 3.17Å; H490-N505 VanDerWaalsContact CE1-C 3.44Å; H490-N505 PolarHBondContact CE1-O 3.22Å; H490-N505 VanDerWaalsContact CE1-O 3.27Å; H490-N505 WeakPolarHBondContact ND1-CA 3.38Å; H490-P531 PolarHBondContact NE2-O 3.41Å
491I95.5Very high90.6Very high20 Ų2040.8 Ų40.810%0.10322%0.224CC..EExtended strand (participates in β ladder)trans-116.8127.5177.3-58.9170.9000111I489 T503 A504 P531 V534I489-I491 WeakPolarHBondContact CG2-O 3.25Å; I491-T503 WeakPolarHBondContact O-CA 3.38Å; I491-A504 HydrophobicContact CB-CB 4.11Å; I491-A504 HydrophobicContact CD1-CB 4.33Å; I491-A504 PolarHBondContact N-O 3.05Å; I491-A504 PolarHBondContact O-N 3.03Å; I491-A504 VanDerWaalsContact O-N 3.13Å; I491-P531 HydrophobicContact CD1-CB 4.32Å; I491-P531 VanDerWaalsContact CD1-O 3.29Å; I491-P531 WeakPolarHBondContact CD1-O 3.49Å; I491-V534 HydrophobicContact CD1-CG2 4.05Å; I491-V534 HydrophobicContact CG2-CB 4.02Å; I491-V534 HydrophobicContact CG2-CG2 4.46Å
492L96.4Very high91.1Very high19 Ų1940 Ų4010%0.09922%0.22CC..EExtended strand (participates in β ladder)trans-123.9118.1167.4-65.8176.8000109.1Q444 C446 F455 V463 I489 T503Q444-L492 HydrophobicContact CB-CD1 3.91Å; Q444-L492 HydrophobicContact CB-CG 4.19Å; Q444-L492 HydrophobicContact CG-CB 4.23Å; Q444-L492 HydrophobicContact CG-CD1 3.82Å; Q444-L492 HydrophobicContact CG-CG 3.9Å; C446-L492 HydrophobicContact CB-CB 4.36Å; C446-L492 WeakPolarHBondContact SG-CB 3.4Å; F455-L492 HydrophobicContact CB-CD1 4.46Å; V463-L492 HydrophobicContact CG1-CD2 4.34Å; V463-L492 HydrophobicContact CG2-CD2 3.74Å; I489-L492 HydrophobicContact CG2-CD2 3.67Å; I489-L492 HydrophobicContact CG2-CG 4.18Å; L492-T503 HydrophobicContact CD2-CG2 3.78Å
493S96.3Very high92Very high14 Ų1431.8 Ų31.810%0.09818%0.184CC..EExtended strand (participates in β ladder)trans-132.292.2-174.6-163.80000111.1A502 V534 S535S493-A502 PolarHBondContact N-O 2.72Å; S493-A502 PolarHBondContact O-N 3.33Å; S493-V534 WeakPolarHBondContact CB-O 3.28Å; S493-V534 PolarHBondContact OG-O 3.23Å; S493-S535 WeakPolarHBondContact OG-CA 3.05Å
494P95.9Very high92.8Very high35 Ų3529.2 Ų29.223%0.22717%0.166CC..EExtended strand (participates in β ladder)trans-73.6141.417529.1-31.1000110.5F447 F455 L501F447-P494 WeakPolarHBondContact O-CG 3.31Å; F455-P494 HydrophobicContact CD2-CB 4.38Å; F455-P494 HydrophobicContact CE2-CB 3.92Å; P494-L501 HydrophobicContact CB-CD1 4.12Å
495S94.9Very high93.5Very high2 Ų226.3 Ų26.31%0.01414%0.136CC..  trans-72.3147.3174.462.50000111.5D497 G498 Q499 W500S495-D497 WeakPolarHBondContact CB-OD1 3.48Å; S495-D497 PolarHBondContact O-N 2.87Å; S495-D497 PolarHBondContact OG-OD1 3.26Å; S495-G498 PolarHBondContact O-N 3.25Å; S495-Q499 PolarHBondContact OG-N 3.06Å; S495-W500 PolarHBondContact N-O 3.08Å; S495-W500 PolarHBondContact OG-N 2.91Å; S495-W500 PolarHBondContact OG-O 3.22Å
496E90.4Very high93.7Very high86 Ų8626.3 Ų26.340%0.40214%0.136SC..THydrogen-bonded Turntrans-65.5-28.8-179.5-61.6-164.5150.800112.6K344 S449 G498 P538K344-E496 IonicContact NZ-OE1 2.73Å; K344-E496 PolarHBondContact NZ-OE1 3.31Å; S449-E496 VanDerWaalsContact CB-O 3.28Å; S449-E496 WeakPolarHBondContact CB-O 3.39Å; S449-E496 PolarHBondContact OG-O 2.98Å; E496-G498 PolarHBondContact O-N 3.35Å; E496-P538 HydrophobicContact CB-CB 4.08Å; E496-P538 HydrophobicContact CG-CB 4.45Å
497D88.7Confident93.9Very high66 Ų6624.9 Ų24.935%0.35313%0.133SC..THydrogen-bonded Turntrans-75.1-4.1174.275.8-11.3000114.2S495 Q499S495-D497 WeakPolarHBondContact CB-OD1 3.48Å; S495-D497 PolarHBondContact O-N 2.87Å; S495-D497 PolarHBondContact OG-OD1 3.26Å; D497-Q499 HydrophobicContact CB-CG 4.47Å; D497-Q499 PolarHBondContact O-N 3.22Å; D497-Q499 WeakPolarHBondContact OD1-CB 3.43Å; D497-Q499 PolarHBondContact OD1-N 2.85Å; D497-Q499 VanDerWaalsContact OD2-CD 3.25Å; D497-Q499 WeakPolarHBondContact OD2-CG 2.93Å
498G90.6Very high93.9Very high25 Ų2524 Ų2426%0.25813%0.131SC..SBendtrans69.29.3178.900000115.3S495 E496 L515S495-G498 PolarHBondContact O-N 3.25Å; E496-G498 PolarHBondContact O-N 3.35Å; G498-L515 WeakPolarHBondContact O-CD1 3.44Å
499Q92.9Very high94Very high60 Ų6026 Ų2628%0.2814%0.14SC..SBendtrans-84.4-30.3-178.2-64.5-170.218.400113.5S495 D497 L515S495-Q499 PolarHBondContact OG-N 3.06Å; D497-Q499 HydrophobicContact CB-CG 4.47Å; D497-Q499 PolarHBondContact O-N 3.22Å; D497-Q499 WeakPolarHBondContact OD1-CB 3.43Å; D497-Q499 PolarHBondContact OD1-N 2.85Å; D497-Q499 VanDerWaalsContact OD2-CD 3.25Å; D497-Q499 WeakPolarHBondContact OD2-CG 2.93Å; Q499-L515 PolarHBondContact O-N 2.83Å
500W95.8Very high94.1Very high29 Ų2926.4 Ų26.411%0.1114%0.142CC..EExtended strand (participates in β ladder)trans-130.2151.4-166.2-50.9108000111.9S495 V512 F513 N514 L515 H521 I536 L557S495-W500 PolarHBondContact N-O 3.08Å; S495-W500 PolarHBondContact OG-N 2.91Å; S495-W500 PolarHBondContact OG-O 3.22Å; W500-V512 HydrophobicContact CB-CG1 4.2Å; W500-V512 HydrophobicContact CE3-CG1 4.22Å; W500-F513 WeakPolarHBondContact CA-O 3.14Å; W500-N514 HydrophobicContact CE3-CB 4.13Å; W500-N514 VanDerWaalsContact CH2-ND2 3.31Å; W500-N514 WeakPolarHBondContact CH2-ND2 3.32Å; W500-N514 HydrophobicContact CZ3-CB 3.7Å; W500-N514 WeakPolarHBondContact CZ3-ND2 3.43Å; W500-L515 WeakPolarHBondContact O-CD1 3.33Å; W500-H521 HydrophobicContact CE3-CB 4.31Å; W500-H521 AromaticContact CH2-CE1 3.81Å; W500-H521 AromaticContact CH2-CG 3.95Å; W500-H521 AromaticContact CH2-ND1 3.83Å; W500-H521 AromaticContact CH2-NE2 3.95Å; W500-H521 HydrophobicContact CZ3-CB 3.69Å; W500-H521 AromaticContact CZ3-CD2 3.68Å; W500-H521 AromaticContact CZ3-CG 3.41Å; W500-H521 VanDerWaalsContact CZ3-CG 3.41Å; W500-H521 AromaticContact CZ3-ND1 3.7Å; W500-I536 HydrophobicContact CB-CD1 3.5Å; W500-I536 VanDerWaalsContact CB-CD1 3.5Å; W500-I536 HydrophobicContact CG-CD1 4.47Å; W500-L557 HydrophobicContact CD2-CD1 4.41Å; W500-L557 HydrophobicContact CG-CD1 4.13Å
501L97.1Very high94.2Very high0 Ų024.9 Ų24.90%014%0.135CC..EExtended strand (participates in β ladder)trans-131.8115.4167.4174.467000108.2F455 V463 L479 P494 T503 V512 F513 L515F455-L501 HydrophobicContact CD1-CD2 3.84Å; F455-L501 HydrophobicContact CD2-CD1 4.24Å; F455-L501 HydrophobicContact CE1-CD2 4.16Å; F455-L501 HydrophobicContact CE2-CD1 4.5Å; F455-L501 HydrophobicContact CG-CD1 4.43Å; F455-L501 HydrophobicContact CG-CD2 4.06Å; V463-L501 HydrophobicContact CG1-CD2 4.13Å; L479-L501 HydrophobicContact CD1-CD2 3.99Å; P494-L501 HydrophobicContact CB-CD1 4.12Å; L501-T503 HydrophobicContact CD2-CG2 4.26Å; L501-T503 HydrophobicContact CG-CG2 4.04Å; L501-V512 WeakPolarHBondContact O-CA 3.43Å; L501-F513 PolarHBondContact N-O 2.7Å; L501-F513 PolarHBondContact O-N 3.15Å; L501-L515 HydrophobicContact CB-CD1 4.22Å; L501-L515 HydrophobicContact CB-CD2 3.81Å; L501-L515 HydrophobicContact CB-CG 4.07Å; L501-L515 HydrophobicContact CD2-CD2 4.41Å
502A97.5Very high94.3Very high0 Ų023.9 Ų23.90%013%0.13CC..EExtended strand (participates in β ladder)trans-88.6139.1169.600000110S493 V512 V534 I536 L543S493-A502 PolarHBondContact N-O 2.72Å; S493-A502 PolarHBondContact O-N 3.33Å; A502-V512 HydrophobicContact CB-CG2 4.21Å; A502-V534 HydrophobicContact CB-CG1 3.93Å; A502-I536 HydrophobicContact CB-CD1 3.92Å; A502-I536 HydrophobicContact CB-CG1 4.15Å; A502-L543 HydrophobicContact CB-CD1 3.88Å
503T97Very high94.3Very high0 Ų023.1 Ų23.10%013%0.125CC..EExtended strand (participates in β ladder)trans-134.1143.5178.965.10000108.9V463 H481 I491 L492 L501 I510 H511 F513V463-T503 HydrophobicContact CG2-CG2 3.93Å; H481-T503 PolarHBondContact NE2-OG1 2.66Å; I491-T503 WeakPolarHBondContact O-CA 3.38Å; L492-T503 HydrophobicContact CD2-CG2 3.78Å; L501-T503 HydrophobicContact CD2-CG2 4.26Å; L501-T503 HydrophobicContact CG-CG2 4.04Å; T503-I510 WeakPolarHBondContact O-CA 3.46Å; T503-H511 PolarHBondContact N-O 2.92Å; T503-H511 PolarHBondContact O-N 2.98Å; T503-H511 PolarHBondContact OG1-O 3.41Å; T503-F513 HydrophobicContact CG2-CD2 4.04Å; T503-F513 HydrophobicContact CG2-CE2 3.97Å; T503-F513 WeakPolarHBondContact OG1-CE2 3.42Å
504A95.4Very high94.2Very high0 Ų023.4 Ų23.40%013%0.126CC..EExtended strand (participates in β ladder)trans-137.1148.8173.500000112I489 H490 I491 E509 I510 P531 V534I489-A504 WeakPolarHBondContact CA-O 3.38Å; I489-A504 WeakPolarHBondContact CG2-O 3.42Å; H490-A504 PolarHBondContact N-O 3.23Å; H490-A504 VanDerWaalsContact N-O 3.1Å; H490-A504 PolarHBondContact ND1-O 2.76Å; H490-A504 VanDerWaalsContact ND1-O 3.17Å; I491-A504 HydrophobicContact CB-CB 4.11Å; I491-A504 HydrophobicContact CD1-CB 4.33Å; I491-A504 PolarHBondContact N-O 3.05Å; I491-A504 PolarHBondContact O-N 3.03Å; I491-A504 VanDerWaalsContact O-N 3.13Å; A504-E509 VanDerWaalsContact CA-O 3.25Å; A504-E509 WeakPolarHBondContact CA-O 3.04Å; A504-I510 HydrophobicContact CB-CG1 4.03Å; A504-P531 HydrophobicContact CB-CB 4.25Å; A504-P531 HydrophobicContact CB-CG 3.49Å; A504-P531 VanDerWaalsContact CB-CG 3.49Å; A504-V534 HydrophobicContact CB-CG2 4.47Å
505N93.1Very high94.1Very high0 Ų021.9 Ų21.90%012%0.116CC..EExtended strand (participates in β ladder)trans-123.6176.817967.217000111.4S461 S485 Q487 P488 I489 H490 D507 C508 E509S461-N505 PolarHBondContact OG-ND2 3.49Å; S485-N505 PolarHBondContact OG-ND2 2.96Å; Q487-N505 HydrophobicContact CB-CB 4.17Å; P488-N505 WeakPolarHBondContact O-CB 3.46Å; I489-N505 HydrophobicContact CG1-CB 4.5Å; H490-N505 VanDerWaalsContact CE1-C 3.44Å; H490-N505 PolarHBondContact CE1-O 3.22Å; H490-N505 VanDerWaalsContact CE1-O 3.27Å; H490-N505 WeakPolarHBondContact ND1-CA 3.38Å; N505-D507 VanDerWaalsContact C-N 3.27Å; N505-D507 PolarHBondContact O-N 3.23Å; N505-D507 PolarHBondContact OD1-N 3.39Å; N505-D507 VanDerWaalsContact OD1-N 3.15Å; N505-C508 PolarHBondContact O-N 3.11Å; N505-E509 PolarHBondContact N-O 3.12Å; N505-E509 PolarHBondContact ND2-OE2 3.17Å; N505-E509 WeakPolarHBondContact OD1-CB 3.46Å; N505-E509 PolarHBondContact OD1-N 3.25Å; N505-E509 VanDerWaalsContact OD1-N 3.12Å
506T90.6Very high94Very high12 Ų1230.7 Ų30.77%0.07415%0.149CC..THydrogen-bonded Turntrans-80.30.2-179630000114.4E55 Q487 C508E55-T506 HydrophobicContact CB-CG2 4.22Å; Q487-T506 WeakPolarHBondContact CB-OG1 3.47Å; Q487-T506 WeakPolarHBondContact CG-OG1 3.21Å; Q487-T506 PolarHBondContact OE1-OG1 3.37Å; T506-C508 PolarHBondContact O-N 3.08Å
507D91.3Very high94.2Very high76 Ų7634.2 Ų34.241%0.40616%0.163SC..THydrogen-bonded Turntrans-87.114.8167.4-73-21.8000111.4S485 Q487 N505 E509S485-D507 WeakPolarHBondContact CB-OD2 3.22Å; S485-D507 PolarHBondContact OG-OD2 3.08Å; Q487-D507 HydrophobicContact CG-CB 4.24Å; Q487-D507 WeakPolarHBondContact CG-OD1 3.42Å; Q487-D507 VanDerWaalsContact CG-OD2 3.25Å; Q487-D507 WeakPolarHBondContact CG-OD2 3.39Å; Q487-D507 PolarHBondContact NE2-OD1 2.96Å; N505-D507 VanDerWaalsContact C-N 3.27Å; N505-D507 PolarHBondContact O-N 3.23Å; N505-D507 PolarHBondContact OD1-N 3.39Å; N505-D507 VanDerWaalsContact OD1-N 3.15Å; D507-E509 HydrophobicContact CB-CG 4.15Å; D507-E509 PolarHBondContact O-N 2.94Å
508C92.9Very high94.4Very high17 Ų1732.5 Ų32.512%0.11515%0.153CC..SBendtrans6319.9-177.3-49.50000114.5N505 T506 Y527 C530N505-C508 PolarHBondContact O-N 3.11Å; T506-C508 PolarHBondContact O-N 3.08Å; C508-Y527 WeakPolarHBondContact CB-O 3.37Å; C508-C530 PolarHBondContact SG-N 3.17Å; C508-C530 VanDerWaalsContact SG-SG 3.66Å
509E94.3Very high94.6Very high46 Ų4638.5 Ų38.522%0.21517%0.172CC..  trans-89.4135.1179.3-53.9-175.9141.100111.3H481 S483 A504 N505 D507 H511H481-E509 IonicContact ND1-OE2 3.97Å; S483-E509 VanDerWaalsContact CB-CD 3.5Å; S483-E509 WeakPolarHBondContact CB-OE1 3.36Å; S483-E509 VanDerWaalsContact CB-OE2 3.25Å; S483-E509 WeakPolarHBondContact CB-OE2 3.43Å; S483-E509 PolarHBondContact OG-OE1 3.44Å; S483-E509 PolarHBondContact OG-OE2 3.01Å; A504-E509 VanDerWaalsContact CA-O 3.25Å; A504-E509 WeakPolarHBondContact CA-O 3.04Å; N505-E509 PolarHBondContact N-O 3.12Å; N505-E509 PolarHBondContact ND2-OE2 3.17Å; N505-E509 WeakPolarHBondContact OD1-CB 3.46Å; N505-E509 PolarHBondContact OD1-N 3.25Å; N505-E509 VanDerWaalsContact OD1-N 3.12Å; D507-E509 HydrophobicContact CB-CG 4.15Å; D507-E509 PolarHBondContact O-N 2.94Å; E509-H511 IonicContact OE2-CE1 3.8Å
510I96.3Very high94.7Very high7 Ų737.5 Ų37.54%0.03617%0.169CC..EExtended strand (participates in β ladder)trans-119.3119.5173.1-56.6168.2000109.3T503 A504 V524 P531 V534 L543T503-I510 WeakPolarHBondContact O-CA 3.46Å; A504-I510 HydrophobicContact CB-CG1 4.03Å; I510-V524 HydrophobicContact CB-CB 4.01Å; I510-V524 HydrophobicContact CB-CG2 4.05Å; I510-V524 HydrophobicContact CG2-CB 4.3Å; I510-V524 HydrophobicContact CG2-CG2 3.78Å; I510-V524 PolarHBondContact O-N 3.3Å; I510-P531 HydrophobicContact CD1-CB 4.06Å; I510-P531 HydrophobicContact CD1-CG 4.32Å; I510-P531 HydrophobicContact CG1-CB 4.3Å; I510-P531 HydrophobicContact CG1-CG 4.04Å; I510-V534 HydrophobicContact CD1-CG2 4.29Å; I510-V534 HydrophobicContact CG2-CG1 4.48Å; I510-L543 HydrophobicContact CG2-CD2 3.8Å
511H95.8Very high94.6Very high8 Ų838.7 Ų38.74%0.03718%0.175CC..EExtended strand (participates in β ladder)trans-117.4135.3179.7-76.6120.6000111.2H481 T503 E509 F513 L520 S523H481-H511 AromaticContact CD2-ND1 3.71Å; H481-H511 AromaticContact CE1-CG 3.92Å; H481-H511 AromaticContact CE1-ND1 3.17Å; H481-H511 PolarHBondContact CE1-ND1 3.39Å; H481-H511 AromaticContact CG-CE1 3.86Å; H481-H511 AromaticContact CG-ND1 3.17Å; H481-H511 AromaticContact ND1-CE1 3.56Å; H481-H511 AromaticContact ND1-CG 3.87Å; H481-H511 AromaticContact ND1-ND1 2.8Å; H481-H511 PolarHBondContact ND1-ND1 3.38Å; H481-H511 AromaticContact NE2-ND1 3.68Å; T503-H511 PolarHBondContact N-O 2.92Å; T503-H511 PolarHBondContact O-N 2.98Å; T503-H511 PolarHBondContact OG1-O 3.41Å; E509-H511 IonicContact OE2-CE1 3.8Å; H511-F513 HydrophobicContact CB-CE2 3.96Å; H511-F513 HydrophobicContact CB-CZ 4.25Å; H511-L520 HydrophobicContact CB-CD1 3.78Å; H511-S523 VanDerWaalsContact CD2-CB 3.49Å; H511-S523 WeakPolarHBondContact CD2-CB 3.36Å; H511-S523 PolarHBondContact CD2-OG 3.01Å; H511-S523 PolarHBondContact NE2-OG 2.97Å
512V96.9Very high94.5Very high0 Ų039.3 Ų39.30%018%0.179CC..EExtended strand (participates in β ladder)trans-115.5122.1178.3-1750000110W500 L501 A502 H521 C522 V524 L543 L557W500-V512 HydrophobicContact CB-CG1 4.2Å; W500-V512 HydrophobicContact CE3-CG1 4.22Å; L501-V512 WeakPolarHBondContact O-CA 3.43Å; A502-V512 HydrophobicContact CB-CG2 4.21Å; V512-H521 WeakPolarHBondContact O-CB 3.5Å; V512-H521 PolarHBondContact O-N 3.31Å; V512-C522 PolarHBondContact N-O 2.94Å; V512-C522 PolarHBondContact O-N 3.47Å; V512-V524 HydrophobicContact CG2-CG2 4.47Å; V512-L543 HydrophobicContact CG2-CD2 4.12Å; V512-L557 HydrophobicContact CB-CD2 4.18Å; V512-L557 HydrophobicContact CG1-CD1 4.03Å; V512-L557 HydrophobicContact CG1-CD2 4.02Å; V512-L557 HydrophobicContact CG2-CD2 3.8Å
513F96.6Very high94.3Very high2 Ų242.2 Ų42.21%0.00920%0.2CC..EExtended strand (participates in β ladder)trans-102.2141.4180-63.3-85.8000111.1L479 H481 W500 L501 T503 H511 L520L479-F513 HydrophobicContact CB-CD1 3.88Å; L479-F513 HydrophobicContact CB-CD2 4.49Å; L479-F513 HydrophobicContact CB-CE1 3.84Å; L479-F513 HydrophobicContact CB-CE2 4.44Å; L479-F513 HydrophobicContact CB-CG 4.22Å; L479-F513 HydrophobicContact CB-CZ 4.14Å; L479-F513 HydrophobicContact CD1-CB 3.9Å; L479-F513 HydrophobicContact CD1-CD1 4.23Å; L479-F513 HydrophobicContact CD1-CD2 4.28Å; L479-F513 HydrophobicContact CD1-CG 3.88Å; L479-F513 HydrophobicContact CD2-CB 4.34Å; L479-F513 HydrophobicContact CD2-CD1 3.81Å; L479-F513 HydrophobicContact CD2-CE1 4.47Å; L479-F513 HydrophobicContact CD2-CG 4.23Å; L479-F513 HydrophobicContact CG-CD1 4.18Å; L479-F513 HydrophobicContact CG-CG 4.34Å; H481-F513 AromaticContact CD2-CZ 3.77Å; W500-F513 WeakPolarHBondContact CA-O 3.14Å; L501-F513 PolarHBondContact N-O 2.7Å; L501-F513 PolarHBondContact O-N 3.15Å; T503-F513 HydrophobicContact CG2-CD2 4.04Å; T503-F513 HydrophobicContact CG2-CE2 3.97Å; T503-F513 WeakPolarHBondContact OG1-CE2 3.42Å; H511-F513 HydrophobicContact CB-CE2 3.96Å; H511-F513 HydrophobicContact CB-CZ 4.25Å; F513-L520 HydrophobicContact CD1-CB 4.07Å; F513-L520 HydrophobicContact CD1-CD1 4.07Å; F513-L520 HydrophobicContact CE1-CB 3.92Å; F513-L520 HydrophobicContact CE1-CD1 3.76Å; F513-L520 HydrophobicContact CE1-CG 4.46Å; F513-L520 HydrophobicContact CE2-CD1 4.43Å; F513-L520 HydrophobicContact CZ-CD1 3.95Å
514N95.3Very high94.2Very high20 Ų2042.8 Ų42.811%0.10720%0.203CC..EExtended strand (participates in β ladder)trans-85.9117.6169.5-173.2-74.3000109.5W500 R516 K517 M518 K519 H521W500-N514 HydrophobicContact CE3-CB 4.13Å; W500-N514 VanDerWaalsContact CH2-ND2 3.31Å; W500-N514 WeakPolarHBondContact CH2-ND2 3.32Å; W500-N514 HydrophobicContact CZ3-CB 3.7Å; W500-N514 WeakPolarHBondContact CZ3-ND2 3.43Å; N514-R516 VanDerWaalsContact C-N 3.32Å; N514-R516 PolarHBondContact O-N 2.62Å; N514-R516 WeakPolarHBondContact OD1-CA 3.36Å; N514-R516 WeakPolarHBondContact OD1-CB 3.35Å; N514-R516 PolarHBondContact OD1-N 3.34Å; N514-K517 HydrophobicContact CB-CB 4.32Å; N514-K517 PolarHBondContact OD1-N 3.4Å; N514-M518 VanDerWaalsContact O-CA 3.3Å; N514-M518 WeakPolarHBondContact O-CA 3.38Å; N514-M518 PolarHBondContact O-N 3.04Å; N514-K519 PolarHBondContact N-O 3.04Å; N514-K519 PolarHBondContact O-N 2.84Å; N514-H521 HydrophobicContact CB-CB 4.42Å
515L93.8Very high94.1Very high3 Ų346 Ų462%0.01622%0.224CC..THydrogen-bonded Turntrans-77.4-12.8-175.1-69178.3000114.2R453 F455 G498 Q499 W500 L501R453-L515 PolarHBondContact NH1-O 3.25Å; F455-L515 HydrophobicContact CE1-CD1 4.49Å; F455-L515 HydrophobicContact CE1-CD2 3.61Å; F455-L515 HydrophobicContact CE2-CD1 4.5Å; F455-L515 HydrophobicContact CZ-CD1 3.76Å; F455-L515 HydrophobicContact CZ-CD2 3.74Å; F455-L515 HydrophobicContact CZ-CG 4.41Å; G498-L515 WeakPolarHBondContact O-CD1 3.44Å; Q499-L515 PolarHBondContact O-N 2.83Å; W500-L515 WeakPolarHBondContact O-CD1 3.33Å; L501-L515 HydrophobicContact CB-CD1 4.22Å; L501-L515 HydrophobicContact CB-CD2 3.81Å; L501-L515 HydrophobicContact CB-CG 4.07Å; L501-L515 HydrophobicContact CD2-CD2 4.41Å
516R92.3Very high93.8Very high187 Ų18750 Ų5071%0.70626%0.257SS*.THydrogen-bonded Turntrans-84.7-43.3172.5-62.8-175.6-176.81761.9111.3N514N514-R516 VanDerWaalsContact C-N 3.32Å; N514-R516 PolarHBondContact O-N 2.62Å; N514-R516 WeakPolarHBondContact OD1-CA 3.36Å; N514-R516 WeakPolarHBondContact OD1-CB 3.35Å; N514-R516 PolarHBondContact OD1-N 3.34Å
517K93.3Very high93.9Very high160 Ų16052.6 Ų52.670%0.69627%0.266SS*.THydrogen-bonded Turntrans-85.3-13.7179.2-64.1-178179.2179.50113.4N514 K519N514-K517 HydrophobicContact CB-CB 4.32Å; N514-K517 PolarHBondContact OD1-N 3.4Å; K517-K519 WeakPolarHBondContact O-CG 3.36Å; K517-K519 PolarHBondContact O-N 3.34Å
518M94.3Very high93.9Very high31 Ų3153.9 Ų53.915%0.15328%0.281CS..THydrogen-bonded Turntrans51.441.5-173.2-60.8-61.9-165.400112.9R453 V465 L476 H477 L479 N514R453-M518 VanDerWaalsContact NH1-CE 3.27Å; V465-M518 HydrophobicContact CG1-CE 4.1Å; L476-M518 HydrophobicContact CD1-CE 3.99Å; H477-M518 HydrophobicContact CB-CB 4.31Å; H477-M518 HydrophobicContact CB-CG 4.43Å; H477-M518 PolarHBondContact NE2-O 3.26Å; L479-M518 HydrophobicContact CD2-CB 4.44Å; L479-M518 WeakPolarHBondContact CD2-O 3.15Å; N514-M518 VanDerWaalsContact O-CA 3.3Å; N514-M518 WeakPolarHBondContact O-CA 3.38Å; N514-M518 PolarHBondContact O-N 3.04Å
519K94.4Very high94Very high151 Ų15153.2 Ų53.266%0.65728%0.276SS*.EExtended strand (participates in β ladder)trans-138.7155.9-176.9-73.3-178.9-177.4-176.80110.9N514 K517 H521N514-K519 PolarHBondContact N-O 3.04Å; N514-K519 PolarHBondContact O-N 2.84Å; K517-K519 WeakPolarHBondContact O-CG 3.36Å; K517-K519 PolarHBondContact O-N 3.34Å; K519-H521 PolarHBondContact O-N 3.19Å
520L94.6Very high94Very high39 Ų3951 Ų5120%0.20427%0.266CS..EExtended strand (participates in β ladder)trans-59.8127.9172.6-175.570.9000110K482 H511 F513K482-L520 HydrophobicContact CB-CD2 4.35Å; K482-L520 HydrophobicContact CD-CD2 3.73Å; K482-L520 HydrophobicContact CG-CD2 3.82Å; H511-L520 HydrophobicContact CB-CD1 3.78Å; F513-L520 HydrophobicContact CD1-CB 4.07Å; F513-L520 HydrophobicContact CD1-CD1 4.07Å; F513-L520 HydrophobicContact CE1-CB 3.92Å; F513-L520 HydrophobicContact CE1-CD1 3.76Å; F513-L520 HydrophobicContact CE1-CG 4.46Å; F513-L520 HydrophobicContact CE2-CD1 4.43Å; F513-L520 HydrophobicContact CZ-CD1 3.95Å
521H94.8Very high94Very high53 Ų5350.7 Ų50.725%0.24527%0.265CS..EExtended strand (participates in β ladder)trans-91.7-49.6176.5175.768000111.8W500 V512 N514 K519 L557 K560W500-H521 HydrophobicContact CE3-CB 4.31Å; W500-H521 AromaticContact CH2-CE1 3.81Å; W500-H521 AromaticContact CH2-CG 3.95Å; W500-H521 AromaticContact CH2-ND1 3.83Å; W500-H521 AromaticContact CH2-NE2 3.95Å; W500-H521 HydrophobicContact CZ3-CB 3.69Å; W500-H521 AromaticContact CZ3-CD2 3.68Å; W500-H521 AromaticContact CZ3-CG 3.41Å; W500-H521 VanDerWaalsContact CZ3-CG 3.41Å; W500-H521 AromaticContact CZ3-ND1 3.7Å; V512-H521 WeakPolarHBondContact O-CB 3.5Å; V512-H521 PolarHBondContact O-N 3.31Å; N514-H521 HydrophobicContact CB-CB 4.42Å; K519-H521 PolarHBondContact O-N 3.19Å; H521-L557 PolarHBondContact NE2-O 3.16Å; H521-K560 PolarHBondContact O-NZ 2.86Å
522C94.2Very high94Very high13 Ų1351 Ų519%0.08827%0.267CS..EExtended strand (participates in β ladder)trans-158.3157.7174.861.10000112V512 K560V512-C522 PolarHBondContact N-O 2.94Å; V512-C522 PolarHBondContact O-N 3.47Å; C522-K560 HydrophobicContact CB-CD 4.2Å; C522-K560 HydrophobicContact CB-CG 4.46Å
523S94.3Very high94Very high62 Ų6251.1 Ų51.143%0.43427%0.268SS..EExtended strand (participates in β ladder)trans-98.9131.1162.3-48.20000107.3H511H511-S523 VanDerWaalsContact CD2-CB 3.49Å; H511-S523 WeakPolarHBondContact CD2-CB 3.36Å; H511-S523 PolarHBondContact CD2-OG 3.01Å; H511-S523 PolarHBondContact NE2-OG 2.97Å
524V94.8Very high94Very high11 Ų1151.5 Ų51.57%0.06727%0.271CS..EExtended strand (participates in β ladder)trans-73.4143.6171.2-176.20000107.4I510 V512 A526 L543 F555I510-V524 HydrophobicContact CB-CB 4.01Å; I510-V524 HydrophobicContact CB-CG2 4.05Å; I510-V524 HydrophobicContact CG2-CB 4.3Å; I510-V524 HydrophobicContact CG2-CG2 3.78Å; I510-V524 PolarHBondContact O-N 3.3Å; V512-V524 HydrophobicContact CG2-CG2 4.47Å; V524-A526 PolarHBondContact O-N 3.01Å; V524-L543 HydrophobicContact CG2-CD2 3.74Å; V524-F555 HydrophobicContact CG1-CB 4.3Å; V524-F555 HydrophobicContact CG1-CD2 4.12Å; V524-F555 HydrophobicContact CG1-CG 4.08Å; V524-F555 HydrophobicContact CG2-CD1 4.13Å; V524-F555 HydrophobicContact CG2-CE1 4.43Å; V524-F555 HydrophobicContact CG2-CG 4.44Å
525P92.4Very high94Very high68 Ų6851.4 Ų51.444%0.44227%0.272SS..PPolyproline II helixtrans-54.6129.5178-23.933.2000111F555 Y562P525-F555 HydrophobicContact CG-CE2 4.21Å; P525-Y562 HydrophobicContact CB-CE2 4.23Å; P525-Y562 HydrophobicContact CG-CE2 3.96Å; P525-Y562 PolarHBondContact O-OH 3.34Å
526A86Confident94.1Very high84 Ų8451.5 Ų51.569%0.69427%0.272SS*.PPolyproline II helixtrans-63.1141.3-178.300000110.9V524V524-A526 PolarHBondContact O-N 3.01Å
527Y92.8Very high94.2Very high66 Ų6642.8 Ų42.826%0.25924%0.239SC..  trans-119.5154.4174.6-174.8-118000109.4C508 S529 H547 D549 Q551 F553C508-Y527 WeakPolarHBondContact CB-O 3.37Å; Y527-S529 VanDerWaalsContact C-N 3.26Å; Y527-S529 PolarHBondContact O-N 3.48Å; Y527-H547 HydrophobicContact CD1-CB 4.24Å; Y527-H547 AromaticContact CD1-CG 3.84Å; Y527-H547 AromaticContact CD1-ND1 3.66Å; Y527-H547 HydrophobicContact CE1-CB 4.37Å; Y527-D549 WeakPolarHBondContact CE1-OD2 3.29Å; Y527-D549 PolarHBondContact OH-OD2 3.21Å; Y527-Q551 HydrophobicContact CE1-CB 4.19Å; Y527-Q551 HydrophobicContact CE1-CG 4.2Å; Y527-F553 AromaticContact CD1-CE2 3.85Å; Y527-F553 HydrophobicContact CD1-CE2 3.85Å; Y527-F553 HydrophobicContact CD1-CZ 4.3Å; Y527-F553 HydrophobicContact CD2-CE2 4.26Å; Y527-F553 AromaticContact CD2-CZ 3.93Å; Y527-F553 HydrophobicContact CD2-CZ 3.93Å; Y527-F553 AromaticContact CE1-CE2 3.98Å; Y527-F553 HydrophobicContact CE1-CE2 3.98Å; Y527-F553 HydrophobicContact CE1-CZ 4.25Å; Y527-F553 HydrophobicContact CE2-CE2 4.41Å; Y527-F553 AromaticContact CE2-CZ 3.91Å; Y527-F553 HydrophobicContact CE2-CZ 3.91Å; Y527-F553 AromaticContact CG-CE2 3.99Å; Y527-F553 HydrophobicContact CG-CE2 3.99Å; Y527-F553 HydrophobicContact CG-CZ 4.14Å
528S91.8Very high93.9Very high104 Ų10436.2 Ų36.273%0.72721%0.213SC*.SBendtrans-71.9-15.9-172.6480000114.6
529S94.5Very high93.5Very high2 Ų239 Ų391%0.01423%0.232CC..SBendtrans-106.9146.5179.5174.80000111.9D50 Y527 H547 A548 D549D50-S529 VanDerWaalsContact OD1-CB 3.3Å; D50-S529 WeakPolarHBondContact OD1-CB 3.49Å; D50-S529 PolarHBondContact OD1-OG 3.2Å; D50-S529 PolarHBondContact OD2-OG 2.95Å; Y527-S529 VanDerWaalsContact C-N 3.26Å; Y527-S529 PolarHBondContact O-N 3.48Å; S529-H547 PolarHBondContact O-ND1 2.86Å; S529-A548 PolarHBondContact OG-N 2.87Å; S529-A548 VanDerWaalsContact OG-N 3.12Å; S529-D549 VanDerWaalsContact CB-CG 3.49Å; S529-D549 PolarHBondContact OG-N 3.37Å; S529-D549 VanDerWaalsContact OG-N 3.1Å; S529-D549 PolarHBondContact OG-OD1 3.09Å
530C94.8Very high93.2Very high1 Ų133.7 Ų33.71%0.00721%0.214CC..  trans-65.8134.8-179.1-69.90000110.9D50 F53 C508 T532 H547 A548D50-C530 WeakPolarHBondContact OD2-CB 3.34Å; D50-C530 PolarHBondContact OD2-N 2.51Å; D50-C530 PolarHBondContact OD2-SG 2.77Å; D50-C530 VanDerWaalsContact OD2-SG 3.39Å; F53-C530 HydrophobicContact CD1-CB 4.05Å; F53-C530 HydrophobicContact CE1-CB 4.17Å; C508-C530 PolarHBondContact SG-N 3.17Å; C508-C530 VanDerWaalsContact SG-SG 3.66Å; C530-T532 PolarHBondContact O-N 3.17Å; C530-H547 CarbonylContact O-C 3.51Å; C530-H547 VanDerWaalsContact O-CA 3.24Å; C530-H547 WeakPolarHBondContact O-CA 3.34Å; C530-A548 PolarHBondContact O-N 2.9Å
531P95.9Very high92.8Very high0 Ų032.1 Ų32.10%021%0.207CC..EExtended strand (participates in β ladder)trans-67.9127.1171.126.2-30.5000110H490 I491 A504 I510 V534H490-P531 PolarHBondContact NE2-O 3.41Å; I491-P531 HydrophobicContact CD1-CB 4.32Å; I491-P531 VanDerWaalsContact CD1-O 3.29Å; I491-P531 WeakPolarHBondContact CD1-O 3.49Å; A504-P531 HydrophobicContact CB-CB 4.25Å; A504-P531 HydrophobicContact CB-CG 3.49Å; A504-P531 VanDerWaalsContact CB-CG 3.49Å; I510-P531 HydrophobicContact CD1-CB 4.06Å; I510-P531 HydrophobicContact CD1-CG 4.32Å; I510-P531 HydrophobicContact CG1-CB 4.3Å; I510-P531 HydrophobicContact CG1-CG 4.04Å; P531-V534 HydrophobicContact CB-CG2 3.88Å
532T96.1Very high92.8Very high13 Ų1330.9 Ų30.98%0.0820%0.203CC..EExtended strand (participates in β ladder)trans-99.4-32179.953.90000111.9F53 C530 V546 A548 P584 V585F53-T532 HydrophobicContact CD2-CG2 3.71Å; F53-T532 HydrophobicContact CE2-CG2 3.67Å; F53-T532 HydrophobicContact CG-CG2 4.3Å; F53-T532 HydrophobicContact CZ-CG2 4.2Å; C530-T532 PolarHBondContact O-N 3.17Å; T532-V546 PolarHBondContact N-O 2.81Å; T532-V546 PolarHBondContact OG1-O 2.85Å; T532-V546 VanDerWaalsContact OG1-O 3.09Å; T532-A548 VanDerWaalsContact CG2-CA 3.46Å; T532-A548 HydrophobicContact CG2-CB 3.58Å; T532-P584 HydrophobicContact CG2-CB 3.72Å; T532-V585 CarbonylContact C-O 3.51Å; T532-V585 VanDerWaalsContact CB-O 3.24Å; T532-V585 WeakPolarHBondContact CB-O 3.49Å; T532-V585 PolarHBondContact OG1-O 3.33Å
533A96.4Very high92.9Very high4 Ų430.3 Ų30.33%0.03320%0.199CC..EExtended strand (participates in β ladder)trans-144.1140171.600000110.9S545 V546 V585 I588A533-S545 WeakPolarHBondContact O-CA 3.12Å; A533-V546 PolarHBondContact N-O 3.35Å; A533-V546 PolarHBondContact O-N 2.91Å; A533-V585 HydrophobicContact CB-CG1 3.89Å; A533-I588 HydrophobicContact CB-CD1 3.71Å; A533-I588 HydrophobicContact CB-CG1 3.75Å; A533-I588 WeakPolarHBondContact O-CD1 3.33Å
534V96.9Very high93.1Very high10 Ų1027.5 Ų27.56%0.06118%0.179CC..EExtended strand (participates in β ladder)trans-139.9130.8179.5179.70000108.8I491 S493 A502 A504 I510 P531 L543 V544I491-V534 HydrophobicContact CD1-CG2 4.05Å; I491-V534 HydrophobicContact CG2-CB 4.02Å; I491-V534 HydrophobicContact CG2-CG2 4.46Å; S493-V534 WeakPolarHBondContact CB-O 3.28Å; S493-V534 PolarHBondContact OG-O 3.23Å; A502-V534 HydrophobicContact CB-CG1 3.93Å; A504-V534 HydrophobicContact CB-CG2 4.47Å; I510-V534 HydrophobicContact CD1-CG2 4.29Å; I510-V534 HydrophobicContact CG2-CG1 4.48Å; P531-V534 HydrophobicContact CB-CG2 3.88Å; V534-L543 HydrophobicContact CG1-CD1 3.33Å; V534-L543 HydrophobicContact CG1-CD2 4.07Å; V534-L543 HydrophobicContact CG1-CG 4.01Å; V534-V544 WeakPolarHBondContact CA-O 3.14Å
535S96.7Very high93.2Very high18 Ų1827.1 Ų27.113%0.12618%0.177CC..EExtended strand (participates in β ladder)trans-149.3144.6177.4-161.10000112.1S493 L543 V544 I588 F590S493-S535 WeakPolarHBondContact OG-CA 3.05Å; S535-L543 WeakPolarHBondContact O-CD1 3.37Å; S535-V544 PolarHBondContact N-O 2.79Å; S535-V544 PolarHBondContact O-N 3.45Å; S535-I588 PolarHBondContact OG-O 2.98Å; S535-F590 WeakPolarHBondContact OG-CE2 3.17Å
536I95.9Very high93.4Very high4 Ų423.9 Ų23.92%0.02116%0.156CC..EExtended strand (participates in β ladder)trans-98.5123.1179.9-58.2170.2000108.3W500 A502 L543 L557 F590W500-I536 HydrophobicContact CB-CD1 3.5Å; W500-I536 VanDerWaalsContact CB-CD1 3.5Å; W500-I536 HydrophobicContact CG-CD1 4.47Å; A502-I536 HydrophobicContact CB-CD1 3.92Å; A502-I536 HydrophobicContact CB-CG1 4.15Å; I536-L543 HydrophobicContact CB-CD1 4.48Å; I536-L543 HydrophobicContact CG1-CD1 3.49Å; I536-L543 VanDerWaalsContact CG1-CD1 3.49Å; I536-L557 HydrophobicContact CD1-CD1 4.28Å; I536-L557 HydrophobicContact CG1-CD1 4.41Å; I536-L557 HydrophobicContact CG2-CD1 4.02Å; I536-F590 VanDerWaalsContact C-CE2 3.44Å; I536-F590 WeakPolarHBondContact O-CE2 3.48Å
537H93.4Very high93.9Very high4 Ų420.1 Ų20.12%0.01912%0.124CC..  trans-63.3128.9178.1-171.7-62.3000110.5T539 S540 G541 N542 F590 P595H537-T539 PolarHBondContact CE1-OG1 2.74Å; H537-T539 PolarHBondContact ND1-N 3.26Å; H537-T539 PolarHBondContact ND1-OG1 3.24Å; H537-T539 PolarHBondContact O-N 3.11Å; H537-S540 VanDerWaalsContact CB-OG 3.24Å; H537-S540 WeakPolarHBondContact CB-OG 3.49Å; H537-S540 PolarHBondContact ND1-N 3.38Å; H537-S540 PolarHBondContact ND1-OG 3.45Å; H537-G541 PolarHBondContact O-N 2.97Å; H537-N542 WeakPolarHBondContact CB-O 3.44Å; H537-N542 PolarHBondContact N-O 3.03Å; H537-F590 HydrophobicContact CB-CD1 4.31Å; H537-F590 HydrophobicContact CB-CE1 3.97Å; H537-F590 HydrophobicContact CB-CE2 4.24Å; H537-F590 HydrophobicContact CB-CZ 3.93Å; H537-F590 AromaticContact CD2-CD1 3.3Å; H537-F590 WeakPolarHBondContact CD2-CD1 3.48Å; H537-F590 AromaticContact CD2-CE1 3.59Å; H537-F590 AromaticContact CD2-CG 3.89Å; H537-F590 AromaticContact NE2-CD1 3.95Å; H537-P595 PolarHBondContact NE2-O 3.07Å
538P86.5Confident93.9Very high22 Ų2217 Ų1714%0.14311%0.112CC..THydrogen-bonded Turntrans-62.8-37.2-169.522.4-34.6000114.4E496 F590E496-P538 HydrophobicContact CB-CB 4.08Å; E496-P538 HydrophobicContact CG-CB 4.45Å; P538-F590 HydrophobicContact CG-CB 4.29Å
539T86.4Confident93.9Very high90 Ų9014.1 Ų14.155%0.5529%0.088SC*.THydrogen-bonded Turntrans-99.7-47.2-175.760.10000114.4H537 G541H537-T539 PolarHBondContact CE1-OG1 2.74Å; H537-T539 PolarHBondContact ND1-N 3.26Å; H537-T539 PolarHBondContact ND1-OG1 3.24Å; H537-T539 PolarHBondContact O-N 3.11Å; T539-G541 VanDerWaalsContact C-N 3.35Å; T539-G541 PolarHBondContact O-N 2.82Å
540S87.3Confident93.8Very high39 Ų3914.6 Ų14.627%0.2739%0.09SC..THydrogen-bonded Turntrans-69.1-33.7-178.265.60000112.6H537 N542 K558H537-S540 VanDerWaalsContact CB-OG 3.24Å; H537-S540 WeakPolarHBondContact CB-OG 3.49Å; H537-S540 PolarHBondContact ND1-N 3.38Å; H537-S540 PolarHBondContact ND1-OG 3.45Å; S540-N542 VanDerWaalsContact C-N 3.28Å; S540-N542 PolarHBondContact OG-N 2.84Å; S540-K558 PolarHBondContact O-NZ 2.97Å; S540-K558 VanDerWaalsContact O-NZ 3.11Å
541G86.8Confident93.8Very high7 Ų716 Ų167%0.07210%0.097CC..  trans73.920.2-16900000112.7H537 T539 L557H537-G541 PolarHBondContact O-N 2.97Å; T539-G541 VanDerWaalsContact C-N 3.35Å; T539-G541 PolarHBondContact O-N 2.82Å; G541-L557 VanDerWaalsContact O-CB 3.26Å; G541-L557 WeakPolarHBondContact O-CB 3.4Å; G541-L557 WeakPolarHBondContact O-CD1 3.37Å; G541-L557 WeakPolarHBondContact O-CG 3.46Å; G541-L557 PolarHBondContact O-N 2.94Å
542N94.5Very high93.8Very high27 Ų2716.1 Ų16.114%0.14410%0.097CC..EExtended strand (participates in β ladder)trans-82.3143.2169.9-66.2-13.4000109.9H537 S540 E554 F555H537-N542 WeakPolarHBondContact CB-O 3.44Å; H537-N542 PolarHBondContact N-O 3.03Å; S540-N542 VanDerWaalsContact C-N 3.28Å; S540-N542 PolarHBondContact OG-N 2.84Å; N542-E554 HydrophobicContact CB-CG 3.85Å; N542-E554 WeakPolarHBondContact CB-OE1 3.3Å; N542-E554 PolarHBondContact ND2-OE1 3.38Å; N542-F555 CarbonylContact C-O 3.6Å; N542-F555 WeakPolarHBondContact CA-O 3.33Å
543L97.2Very high93.9Very high1 Ų116.3 Ų16.31%0.00510%0.097CC..EExtended strand (participates in β ladder)trans-95.3128.5171179.770.1000109.4A502 I510 V512 V524 V534 S535 I536 E554 F555 L557A502-L543 HydrophobicContact CB-CD1 3.88Å; I510-L543 HydrophobicContact CG2-CD2 3.8Å; V512-L543 HydrophobicContact CG2-CD2 4.12Å; V524-L543 HydrophobicContact CG2-CD2 3.74Å; V534-L543 HydrophobicContact CG1-CD1 3.33Å; V534-L543 HydrophobicContact CG1-CD2 4.07Å; V534-L543 HydrophobicContact CG1-CG 4.01Å; S535-L543 WeakPolarHBondContact O-CD1 3.37Å; I536-L543 HydrophobicContact CB-CD1 4.48Å; I536-L543 HydrophobicContact CG1-CD1 3.49Å; I536-L543 VanDerWaalsContact CG1-CD1 3.49Å; L543-E554 CarbonylContact O-C 3.57Å; L543-E554 VanDerWaalsContact O-CA 3.32Å; L543-E554 WeakPolarHBondContact O-CA 3.49Å; L543-F555 PolarHBondContact N-O 2.97Å; L543-F555 PolarHBondContact O-N 3.02Å; L543-L557 HydrophobicContact CB-CD2 4.13Å; L543-L557 HydrophobicContact CB-CG 4.39Å
544V97.6Very high93.9Very high2 Ų216.4 Ų16.41%0.01210%0.096CC..EExtended strand (participates in β ladder)trans-105.2129.2171.1-176.10000108.5V534 S535 I552 F553 E554 I588 F590 I598V534-V544 WeakPolarHBondContact CA-O 3.14Å; S535-V544 PolarHBondContact N-O 2.79Å; S535-V544 PolarHBondContact O-N 3.45Å; V544-I552 HydrophobicContact CG1-CG2 4.23Å; V544-F553 WeakPolarHBondContact CA-O 3.44Å; V544-E554 HydrophobicContact CG2-CG 4.24Å; V544-I588 HydrophobicContact CG1-CD1 4.17Å; V544-F590 HydrophobicContact CB-CZ 4.28Å; V544-F590 HydrophobicContact CG2-CE1 3.94Å; V544-F590 HydrophobicContact CG2-CZ 3.94Å; V544-I598 HydrophobicContact CG1-CD1 4.44Å; V544-I598 HydrophobicContact CG1-CG2 4.48Å; V544-I598 HydrophobicContact CG2-CD1 3.97Å
545S97.5Very high93.9Very high4 Ų416.2 Ų16.23%0.02810%0.095CC..EExtended strand (participates in β ladder)trans-123.3140.2172.1620000110.9A533 H547 I552 F553A533-S545 WeakPolarHBondContact O-CA 3.12Å; S545-H547 PolarHBondContact OG-NE2 2.98Å; S545-H547 VanDerWaalsContact OG-NE2 3.11Å; S545-I552 WeakPolarHBondContact O-CA 3.29Å; S545-F553 PolarHBondContact N-O 3.45Å; S545-F553 PolarHBondContact O-N 2.88Å
546V96.8Very high93.9Very high0 Ų015.8 Ų15.80%09%0.092CC..EExtended strand (participates in β ladder)trans-117.8138.2168.3-177.40000107.9T532 A533 Q551 I552 V585 I588T532-V546 PolarHBondContact N-O 2.81Å; T532-V546 PolarHBondContact OG1-O 2.85Å; T532-V546 VanDerWaalsContact OG1-O 3.09Å; A533-V546 PolarHBondContact N-O 3.35Å; A533-V546 PolarHBondContact O-N 2.91Å; V546-Q551 VanDerWaalsContact CA-O 3.3Å; V546-Q551 WeakPolarHBondContact CA-O 3.42Å; V546-I552 HydrophobicContact CG2-CG1 4.21Å; V546-I552 HydrophobicContact CG2-CG2 4.27Å; V546-V585 HydrophobicContact CB-CB 4.18Å; V546-V585 HydrophobicContact CB-CG1 4.46Å; V546-V585 HydrophobicContact CB-CG2 4.45Å; V546-V585 HydrophobicContact CG1-CB 3.82Å; V546-V585 HydrophobicContact CG1-CG2 3.73Å; V546-V585 HydrophobicContact CG2-CG1 4.48Å; V546-I588 HydrophobicContact CG2-CD1 3.89Å; V546-I588 HydrophobicContact CG2-CG1 4.4Å
547H95.9Very high93.8Very high5 Ų515.7 Ų15.72%0.0239%0.091CC..EExtended strand (participates in β ladder)trans-109.3167.5-175.8-64.7-105.9000111.2Y527 S529 C530 S545 D549 Q550 Q551 F553Y527-H547 HydrophobicContact CD1-CB 4.24Å; Y527-H547 AromaticContact CD1-CG 3.84Å; Y527-H547 AromaticContact CD1-ND1 3.66Å; Y527-H547 HydrophobicContact CE1-CB 4.37Å; S529-H547 PolarHBondContact O-ND1 2.86Å; C530-H547 CarbonylContact O-C 3.51Å; C530-H547 VanDerWaalsContact O-CA 3.24Å; C530-H547 WeakPolarHBondContact O-CA 3.34Å; S545-H547 PolarHBondContact OG-NE2 2.98Å; S545-H547 VanDerWaalsContact OG-NE2 3.11Å; H547-D549 VanDerWaalsContact C-N 3.31Å; H547-D549 WeakPolarHBondContact CB-OD1 3.16Å; H547-D549 PolarHBondContact O-N 2.88Å; H547-Q550 WeakPolarHBondContact O-CA 3.42Å; H547-Q550 PolarHBondContact O-N 2.92Å; H547-Q551 PolarHBondContact N-O 2.84Å; H547-F553 AromaticContact CD2-CD2 3.54Å; H547-F553 AromaticContact CD2-CE2 3.81Å; H547-F553 AromaticContact NE2-CD2 3.6Å
548A93.7Very high93.8Very high1 Ų122.7 Ų22.71%0.00812%0.122CC..THydrogen-bonded Turntrans-69.8-29.2-173.400000112.9D50 N51 F53 S529 C530 T532 Q550D50-A548 HydrophobicContact CB-CB 4.44Å; D50-A548 VanDerWaalsContact CG-CB 3.47Å; D50-A548 WeakPolarHBondContact OD1-CB 3.25Å; N51-A548 VanDerWaalsContact CB-O 3.27Å; N51-A548 WeakPolarHBondContact CB-O 3.22Å; N51-A548 PolarHBondContact ND2-O 2.85Å; N51-A548 VanDerWaalsContact ND2-O 3.14Å; F53-A548 HydrophobicContact CB-CB 3.77Å; F53-A548 HydrophobicContact CD2-CB 4.5Å; F53-A548 HydrophobicContact CG-CB 4.07Å; S529-A548 PolarHBondContact OG-N 2.87Å; S529-A548 VanDerWaalsContact OG-N 3.12Å; C530-A548 PolarHBondContact O-N 2.9Å; T532-A548 VanDerWaalsContact CG2-CA 3.46Å; T532-A548 HydrophobicContact CG2-CB 3.58Å; A548-Q550 PolarHBondContact O-N 2.86Å; A548-Q550 VanDerWaalsContact O-N 3.16Å
549D91.5Very high94.1Very high43 Ų4327.9 Ų27.923%0.2314%0.144CC..THydrogen-bonded Turntrans-73.89.5166.974.3-12.2000114.2Y527 S529 H547 Q551Y527-D549 WeakPolarHBondContact CE1-OD2 3.29Å; Y527-D549 PolarHBondContact OH-OD2 3.21Å; S529-D549 VanDerWaalsContact CB-CG 3.49Å; S529-D549 PolarHBondContact OG-N 3.37Å; S529-D549 VanDerWaalsContact OG-N 3.1Å; S529-D549 PolarHBondContact OG-OD1 3.09Å; H547-D549 VanDerWaalsContact C-N 3.31Å; H547-D549 WeakPolarHBondContact CB-OD1 3.16Å; H547-D549 PolarHBondContact O-N 2.88Å; D549-Q551 PolarHBondContact O-N 3.18Å; D549-Q551 WeakPolarHBondContact OD1-CB 3.37Å; D549-Q551 WeakPolarHBondContact OD1-CG 3.15Å; D549-Q551 PolarHBondContact OD1-N 3.03Å; D549-Q551 VanDerWaalsContact OD1-N 3.11Å; D549-Q551 WeakPolarHBondContact OD2-CG 3Å
550Q92.3Very high94.5Very high12 Ų1228.9 Ų28.96%0.05614%0.141CC..  trans73.68.6173.7-45.3161.546.900114.1N51 H547 A548 L574 W578 L579 R581N51-Q550 PolarHBondContact ND2-NE2 3.25Å; H547-Q550 WeakPolarHBondContact O-CA 3.42Å; H547-Q550 PolarHBondContact O-N 2.92Å; A548-Q550 PolarHBondContact O-N 2.86Å; A548-Q550 VanDerWaalsContact O-N 3.16Å; Q550-L574 WeakPolarHBondContact O-CD1 3.37Å; Q550-W578 PolarHBondContact O-NE1 3.5Å; Q550-W578 PolarHBondContact OE1-O 2.79Å; Q550-L579 HydrophobicContact CB-CD2 4.46Å; Q550-L579 PolarHBondContact NE2-O 3.15Å; Q550-L579 PolarHBondContact OE1-O 3.32Å; Q550-L579 VanDerWaalsContact OE1-O 3.05Å; Q550-R581 PolarHBondContact NE2-O 2.78Å
551Q94.6Very high94.9Very high31 Ų3130.7 Ų30.715%0.14515%0.145CC..  trans-69.7148.6174-66.1-58.1-40.700112.4Y527 V546 H547 D549 F553Y527-Q551 HydrophobicContact CE1-CB 4.19Å; Y527-Q551 HydrophobicContact CE1-CG 4.2Å; V546-Q551 VanDerWaalsContact CA-O 3.3Å; V546-Q551 WeakPolarHBondContact CA-O 3.42Å; H547-Q551 PolarHBondContact N-O 2.84Å; D549-Q551 PolarHBondContact O-N 3.18Å; D549-Q551 WeakPolarHBondContact OD1-CB 3.37Å; D549-Q551 WeakPolarHBondContact OD1-CG 3.15Å; D549-Q551 PolarHBondContact OD1-N 3.03Å; D549-Q551 VanDerWaalsContact OD1-N 3.11Å; D549-Q551 WeakPolarHBondContact OD2-CG 3Å; Q551-F553 HydrophobicContact CB-CD2 4.49Å; Q551-F553 HydrophobicContact CB-CE2 3.68Å; Q551-F553 HydrophobicContact CB-CZ 4.13Å
552I96.3Very high95.4Very high2 Ų233.1 Ų33.11%0.0115%0.152CC..EExtended strand (participates in β ladder)trans-120.5131.9177.8-45.6178.9000109.2V544 S545 V546 W565 L569 Q570 L574 W578 I609 F643V544-I552 HydrophobicContact CG1-CG2 4.23Å; S545-I552 WeakPolarHBondContact O-CA 3.29Å; V546-I552 HydrophobicContact CG2-CG1 4.21Å; V546-I552 HydrophobicContact CG2-CG2 4.27Å; I552-W565 HydrophobicContact CG2-CH2 4.32Å; I552-W565 HydrophobicContact CG2-CZ3 4.26Å; I552-L569 HydrophobicContact CB-CD2 3.85Å; I552-L569 HydrophobicContact CG2-CD2 4.46Å; I552-Q570 PolarHBondContact O-NE2 2.82Å; I552-L574 HydrophobicContact CD1-CD2 4.18Å; I552-L574 HydrophobicContact CG1-CD1 4.43Å; I552-L574 HydrophobicContact CG1-CD2 4.46Å; I552-W578 HydrophobicContact CD1-CH2 3.9Å; I552-W578 HydrophobicContact CD1-CZ2 3.51Å; I552-W578 HydrophobicContact CG1-CZ2 3.94Å; I552-I609 HydrophobicContact CD1-CD1 3.64Å; I552-F643 HydrophobicContact CD1-CE1 4.06Å; I552-F643 HydrophobicContact CD1-CZ 4.09Å
553F97Very high95.4Very high16 Ų1632.4 Ų32.47%0.0715%0.149CC..EExtended strand (participates in β ladder)trans-126.9146173.1-59-86.3000111Y527 V544 S545 H547 Q551 Y562 Q570Y527-F553 AromaticContact CD1-CE2 3.85Å; Y527-F553 HydrophobicContact CD1-CE2 3.85Å; Y527-F553 HydrophobicContact CD1-CZ 4.3Å; Y527-F553 HydrophobicContact CD2-CE2 4.26Å; Y527-F553 AromaticContact CD2-CZ 3.93Å; Y527-F553 HydrophobicContact CD2-CZ 3.93Å; Y527-F553 AromaticContact CE1-CE2 3.98Å; Y527-F553 HydrophobicContact CE1-CE2 3.98Å; Y527-F553 HydrophobicContact CE1-CZ 4.25Å; Y527-F553 HydrophobicContact CE2-CE2 4.41Å; Y527-F553 AromaticContact CE2-CZ 3.91Å; Y527-F553 HydrophobicContact CE2-CZ 3.91Å; Y527-F553 AromaticContact CG-CE2 3.99Å; Y527-F553 HydrophobicContact CG-CE2 3.99Å; Y527-F553 HydrophobicContact CG-CZ 4.14Å; V544-F553 WeakPolarHBondContact CA-O 3.44Å; S545-F553 PolarHBondContact N-O 3.45Å; S545-F553 PolarHBondContact O-N 2.88Å; H547-F553 AromaticContact CD2-CD2 3.54Å; H547-F553 AromaticContact CD2-CE2 3.81Å; H547-F553 AromaticContact NE2-CD2 3.6Å; Q551-F553 HydrophobicContact CB-CD2 4.49Å; Q551-F553 HydrophobicContact CB-CE2 3.68Å; Q551-F553 HydrophobicContact CB-CZ 4.13Å; F553-Y562 HydrophobicContact CB-CD1 4.42Å; F553-Y562 HydrophobicContact CB-CE1 4.02Å; F553-Y562 HydrophobicContact CD1-CD1 4.44Å; F553-Y562 AromaticContact CD1-CE1 3.99Å; F553-Y562 HydrophobicContact CD1-CE1 3.99Å; F553-Y562 HydrophobicContact CG-CE1 4.28Å; F553-Q570 HydrophobicContact CD1-CG 4.16Å; F553-Q570 HydrophobicContact CE1-CG 3.79Å
554E96.8Very high95.3Very high6 Ų637.5 Ų37.53%0.02818%0.18CC..EExtended strand (participates in β ladder)trans-125123.8169.4-177.1-170.8-14600109.1N542 L543 V544 Y562 S563 W565 S566 Q611N542-E554 HydrophobicContact CB-CG 3.85Å; N542-E554 WeakPolarHBondContact CB-OE1 3.3Å; N542-E554 PolarHBondContact ND2-OE1 3.38Å; L543-E554 CarbonylContact O-C 3.57Å; L543-E554 VanDerWaalsContact O-CA 3.32Å; L543-E554 WeakPolarHBondContact O-CA 3.49Å; V544-E554 HydrophobicContact CG2-CG 4.24Å; E554-Y562 WeakPolarHBondContact O-CA 3.48Å; E554-S563 PolarHBondContact O-N 2.97Å; E554-S563 WeakPolarHBondContact OE2-CB 3.47Å; E554-S563 PolarHBondContact OE2-OG 3.43Å; E554-W565 HydrophobicContact CB-CE3 4.11Å; E554-W565 HydrophobicContact CB-CZ3 4.4Å; E554-S566 PolarHBondContact N-OG 3.1Å; E554-S566 VanDerWaalsContact N-OG 3.13Å; E554-S566 VanDerWaalsContact O-CB 3.31Å; E554-S566 WeakPolarHBondContact O-CB 3.41Å; E554-Q611 VanDerWaalsContact CD-NE2 3.34Å; E554-Q611 PolarHBondContact OE1-NE2 2.85Å; E554-Q611 PolarHBondContact OE2-NE2 3.35Å
555F97.5Very high95.1Very high7 Ų738.7 Ų38.73%0.03119%0.185CC..EExtended strand (participates in β ladder)trans-121.8124.7-174.5-174.8-93000111V524 P525 N542 L543 L557 K560 Y562V524-F555 HydrophobicContact CG1-CB 4.3Å; V524-F555 HydrophobicContact CG1-CD2 4.12Å; V524-F555 HydrophobicContact CG1-CG 4.08Å; V524-F555 HydrophobicContact CG2-CD1 4.13Å; V524-F555 HydrophobicContact CG2-CE1 4.43Å; V524-F555 HydrophobicContact CG2-CG 4.44Å; P525-F555 HydrophobicContact CG-CE2 4.21Å; N542-F555 CarbonylContact C-O 3.6Å; N542-F555 WeakPolarHBondContact CA-O 3.33Å; L543-F555 PolarHBondContact N-O 2.97Å; L543-F555 PolarHBondContact O-N 3.02Å; F555-L557 HydrophobicContact CD1-CD2 4.14Å; F555-L557 HydrophobicContact CE1-CD2 4.47Å; F555-L557 PolarHBondContact O-N 3.4Å; F555-K560 VanDerWaalsContact CZ-CA 3.49Å; F555-K560 HydrophobicContact CZ-CB 4.16Å; F555-K560 WeakPolarHBondContact CZ-O 3.48Å; F555-Y562 HydrophobicContact CB-CD1 4.31Å; F555-Y562 HydrophobicContact CB-CE1 4.48Å; F555-Y562 AromaticContact CD2-CD1 3.95Å; F555-Y562 HydrophobicContact CD2-CD1 3.95Å; F555-Y562 HydrophobicContact CD2-CE1 4.07Å; F555-Y562 HydrophobicContact CD2-CG 4.36Å
556S96.1Very high95Very high8 Ų838.5 Ų38.56%0.05618%0.184CC..EExtended strand (participates in β ladder)trans-77.3117.2178.3-176.40000110.9K558 Q559 K560 E561S556-K558 PolarHBondContact O-N 2.92Å; S556-Q559 PolarHBondContact OG-N 3.01Å; S556-K560 WeakPolarHBondContact O-CA 3.29Å; S556-K560 PolarHBondContact O-N 2.66Å; S556-E561 PolarHBondContact N-O 3.18Å
557L94.8Very high95Very high2 Ų242.7 Ų42.71%0.0120%0.199CC..THydrogen-bonded Turntrans-70.8-23.1177.2-58.6178.4000113W500 V512 H521 I536 G541 L543 F555W500-L557 HydrophobicContact CD2-CD1 4.41Å; W500-L557 HydrophobicContact CG-CD1 4.13Å; V512-L557 HydrophobicContact CB-CD2 4.18Å; V512-L557 HydrophobicContact CG1-CD1 4.03Å; V512-L557 HydrophobicContact CG1-CD2 4.02Å; V512-L557 HydrophobicContact CG2-CD2 3.8Å; H521-L557 PolarHBondContact NE2-O 3.16Å; I536-L557 HydrophobicContact CD1-CD1 4.28Å; I536-L557 HydrophobicContact CG1-CD1 4.41Å; I536-L557 HydrophobicContact CG2-CD1 4.02Å; G541-L557 VanDerWaalsContact O-CB 3.26Å; G541-L557 WeakPolarHBondContact O-CB 3.4Å; G541-L557 WeakPolarHBondContact O-CD1 3.37Å; G541-L557 WeakPolarHBondContact O-CG 3.46Å; G541-L557 PolarHBondContact O-N 2.94Å; L543-L557 HydrophobicContact CB-CD2 4.13Å; L543-L557 HydrophobicContact CB-CG 4.39Å; F555-L557 HydrophobicContact CD1-CD2 4.14Å; F555-L557 HydrophobicContact CE1-CD2 4.47Å; F555-L557 PolarHBondContact O-N 3.4Å
558K92.3Very high94.9Very high152 Ų15246.1 Ų46.166%0.66122%0.215SC*.THydrogen-bonded Turntrans-77-49.6178.2-66.5175.2-176.21600111S540 S556S540-K558 PolarHBondContact O-NZ 2.97Å; S540-K558 VanDerWaalsContact O-NZ 3.11Å; S556-K558 PolarHBondContact O-N 2.92Å
559Q93.6Very high94.9Very high131 Ų13146.2 Ų46.261%0.61222%0.216SC*.THydrogen-bonded Turntrans-87.6-17.4-177-63.1171.3-17.900113S556 E561S556-Q559 PolarHBondContact OG-N 3.01Å; Q559-E561 VanDerWaalsContact C-N 3.31Å; Q559-E561 HydrophobicContact CB-CG 3.77Å; Q559-E561 PolarHBondContact OE1-OE1 3.33Å
560K95.3Very high95Very high111 Ų11147.5 Ų47.548%0.48322%0.22SC..THydrogen-bonded Turntrans59.239.7-176.3-56.1-175.8179.1-1700113.2H521 C522 F555 S556H521-K560 PolarHBondContact O-NZ 2.86Å; C522-K560 HydrophobicContact CB-CD 4.2Å; C522-K560 HydrophobicContact CB-CG 4.46Å; F555-K560 VanDerWaalsContact CZ-CA 3.49Å; F555-K560 HydrophobicContact CZ-CB 4.16Å; F555-K560 WeakPolarHBondContact CZ-O 3.48Å; S556-K560 WeakPolarHBondContact O-CA 3.29Å; S556-K560 PolarHBondContact O-N 2.66Å
561E95.6Very high95.1Very high77 Ų7757.1 Ų57.136%0.3626%0.256SS..EExtended strand (participates in β ladder)trans-142.2161.2176.661170.1-156.900111.5S556 Q559 R567S556-E561 PolarHBondContact N-O 3.18Å; Q559-E561 VanDerWaalsContact C-N 3.31Å; Q559-E561 HydrophobicContact CB-CG 3.77Å; Q559-E561 PolarHBondContact OE1-OE1 3.33Å; E561-R567 IonicContact OE1-CZ 2.75Å; E561-R567 IonicContact OE1-NH1 3.98Å; E561-R567 PolarHBondContact OE1-NH1 3.31Å; E561-R567 IonicContact OE1-NH2 3.79Å; E561-R567 IonicContact OE2-CZ 3.54Å; E561-R567 IonicContact OE2-NH1 2.79Å; E561-R567 IonicContact OE2-NH2 3.74Å; E561-R567 PolarHBondContact OE2-NH2 3.46Å
562Y96.4Very high94.9Very high57 Ų5761.4 Ų61.422%0.22428%0.276CS..EExtended strand (participates in β ladder)trans-61.7137.8171.1-68.8-63.3000111P525 F553 E554 F555 R567P525-Y562 HydrophobicContact CB-CE2 4.23Å; P525-Y562 HydrophobicContact CG-CE2 3.96Å; P525-Y562 PolarHBondContact O-OH 3.34Å; F553-Y562 HydrophobicContact CB-CD1 4.42Å; F553-Y562 HydrophobicContact CB-CE1 4.02Å; F553-Y562 HydrophobicContact CD1-CD1 4.44Å; F553-Y562 AromaticContact CD1-CE1 3.99Å; F553-Y562 HydrophobicContact CD1-CE1 3.99Å; F553-Y562 HydrophobicContact CG-CE1 4.28Å; E554-Y562 WeakPolarHBondContact O-CA 3.48Å; F555-Y562 HydrophobicContact CB-CD1 4.31Å; F555-Y562 HydrophobicContact CB-CE1 4.48Å; F555-Y562 AromaticContact CD2-CD1 3.95Å; F555-Y562 HydrophobicContact CD2-CD1 3.95Å; F555-Y562 HydrophobicContact CD2-CE1 4.07Å; F555-Y562 HydrophobicContact CD2-CG 4.36Å; Y562-R567 PolarHBondContact O-NE 2.91Å; Y562-R567 PolarHBondContact O-NH1 2.92Å; Y562-R567 PolarHBondContact O-NH2 3.33Å
563S95.3Very high94.7Very high12 Ų1263.1 Ų63.18%0.08429%0.294CS..  trans-64.2160.917980.80000111.4E554 W565 S566 R567E554-S563 PolarHBondContact O-N 2.97Å; E554-S563 WeakPolarHBondContact OE2-CB 3.47Å; E554-S563 PolarHBondContact OE2-OG 3.43Å; S563-W565 PolarHBondContact O-N 2.9Å; S563-W565 PolarHBondContact OG-N 2.9Å; S563-S566 PolarHBondContact O-N 3.19Å; S563-S566 PolarHBondContact OG-N 2.98Å; S563-R567 WeakPolarHBondContact O-CG 3.23Å; S563-R567 PolarHBondContact O-N 3.08Å
564V94.4Very high94.4Very high108 Ų10863.1 Ų63.166%0.65530%0.295SS*.Hα-helixtrans-58.2-40.6173.5179.60000110.7R567 Q568V564-R567 PolarHBondContact O-N 2.95Å; V564-Q568 WeakPolarHBondContact O-CB 3.33Å; V564-Q568 PolarHBondContact O-N 3.04Å
565W94.4Very high94.2Very high27 Ų2763.3 Ų63.310%0.10230%0.295CS..Hα-helixtrans-62.3-45.6177.3-177.483.9000111.8I552 E554 S563 R567 Q568 L569 I609 Q611 L615I552-W565 HydrophobicContact CG2-CH2 4.32Å; I552-W565 HydrophobicContact CG2-CZ3 4.26Å; E554-W565 HydrophobicContact CB-CE3 4.11Å; E554-W565 HydrophobicContact CB-CZ3 4.4Å; S563-W565 PolarHBondContact O-N 2.9Å; S563-W565 PolarHBondContact OG-N 2.9Å; W565-R567 PolarHBondContact O-N 2.88Å; W565-Q568 PolarHBondContact O-N 3.29Å; W565-L569 HydrophobicContact CH2-CD2 3.83Å; W565-L569 HydrophobicContact CZ2-CD2 4.35Å; W565-L569 HydrophobicContact CZ3-CD2 4.07Å; W565-L569 WeakPolarHBondContact O-CB 3.12Å; W565-L569 PolarHBondContact O-N 3.07Å; W565-I609 HydrophobicContact CH2-CG2 4.14Å; W565-I609 HydrophobicContact CZ2-CG2 3.69Å; W565-Q611 HydrophobicContact CD2-CG 4.23Å; W565-Q611 HydrophobicContact CG-CG 4.49Å; W565-Q611 HydrophobicContact CZ2-CG 4.4Å; W565-L615 HydrophobicContact CZ2-CD2 4.46Å
566S95.3Very high93.7Very high1 Ų166 Ų661%0.00731%0.313CS..Hα-helixtrans-61.8-43.9176.2-172.10000112E554 S563 Q568 L569 Q570E554-S566 PolarHBondContact N-OG 3.1Å; E554-S566 VanDerWaalsContact N-OG 3.13Å; E554-S566 VanDerWaalsContact O-CB 3.31Å; E554-S566 WeakPolarHBondContact O-CB 3.41Å; S563-S566 PolarHBondContact O-N 3.19Å; S563-S566 PolarHBondContact OG-N 2.98Å; S566-Q568 VanDerWaalsContact C-N 3.31Å; S566-Q568 PolarHBondContact O-N 3.13Å; S566-L569 PolarHBondContact O-N 3.5Å; S566-Q570 VanDerWaalsContact O-CG 3.28Å; S566-Q570 WeakPolarHBondContact O-CG 2.85Å; S566-Q570 PolarHBondContact O-N 3.32Å
567R95.3Very high93.2Very high87 Ų8768.1 Ų68.133%0.32832%0.324SS..Hα-helixtrans-63.7-38177.1-68.5169.9-179.3148.1-6.2111.8E561 Y562 S563 V564 W565 R571E561-R567 IonicContact OE1-CZ 2.75Å; E561-R567 IonicContact OE1-NH1 3.98Å; E561-R567 PolarHBondContact OE1-NH1 3.31Å; E561-R567 IonicContact OE1-NH2 3.79Å; E561-R567 IonicContact OE2-CZ 3.54Å; E561-R567 IonicContact OE2-NH1 2.79Å; E561-R567 IonicContact OE2-NH2 3.74Å; E561-R567 PolarHBondContact OE2-NH2 3.46Å; Y562-R567 PolarHBondContact O-NE 2.91Å; Y562-R567 PolarHBondContact O-NH1 2.92Å; Y562-R567 PolarHBondContact O-NH2 3.33Å; S563-R567 WeakPolarHBondContact O-CG 3.23Å; S563-R567 PolarHBondContact O-N 3.08Å; V564-R567 PolarHBondContact O-N 2.95Å; W565-R567 PolarHBondContact O-N 2.88Å; R567-R571 VanDerWaalsContact O-CG 3.28Å; R567-R571 WeakPolarHBondContact O-CG 3.47Å; R567-R571 PolarHBondContact O-N 2.93Å; R567-R571 VanDerWaalsContact O-N 3.13Å
568Q94.3Very high92.9Very high78 Ų7868.1 Ų68.136%0.36432%0.324SS..Hα-helixtrans-65.9-46.2175.5-179.1179.8-11.100111.2V564 W565 S566 Q570 R571 Q572 L615V564-Q568 WeakPolarHBondContact O-CB 3.33Å; V564-Q568 PolarHBondContact O-N 3.04Å; W565-Q568 PolarHBondContact O-N 3.29Å; S566-Q568 VanDerWaalsContact C-N 3.31Å; S566-Q568 PolarHBondContact O-N 3.13Å; Q568-Q570 VanDerWaalsContact C-N 3.33Å; Q568-Q570 PolarHBondContact O-N 3.04Å; Q568-R571 PolarHBondContact O-N 2.78Å; Q568-Q572 PolarHBondContact O-N 2.91Å; Q568-L615 HydrophobicContact CG-CD1 4.22Å
569L94.1Very high92.8Very high2 Ų264.2 Ų64.21%0.0131%0.31CS..Hα-helixtrans-57.7-45.8177.4-175.166.1000111.6I552 W565 S566 R571 Q572 G573 L574 L615I552-L569 HydrophobicContact CB-CD2 3.85Å; I552-L569 HydrophobicContact CG2-CD2 4.46Å; W565-L569 HydrophobicContact CH2-CD2 3.83Å; W565-L569 HydrophobicContact CZ2-CD2 4.35Å; W565-L569 HydrophobicContact CZ3-CD2 4.07Å; W565-L569 WeakPolarHBondContact O-CB 3.12Å; W565-L569 PolarHBondContact O-N 3.07Å; S566-L569 PolarHBondContact O-N 3.5Å; L569-R571 VanDerWaalsContact C-N 3.33Å; L569-R571 PolarHBondContact O-N 3.5Å; L569-Q572 PolarHBondContact O-N 2.82Å; L569-G573 WeakPolarHBondContact O-CA 3.42Å; L569-G573 PolarHBondContact O-N 3.18Å; L569-L574 HydrophobicContact CD1-CD2 3.8Å; L569-L574 HydrophobicContact CD1-CG 4.31Å; L569-L574 HydrophobicContact CD2-CD2 4.24Å; L569-L574 HydrophobicContact CG-CD2 4.31Å; L569-L615 HydrophobicContact CB-CD1 4.21Å; L569-L615 HydrophobicContact CD1-CD1 3.73Å; L569-L615 HydrophobicContact CD1-CD2 3.72Å; L569-L615 HydrophobicContact CD1-CG 4.39Å
570Q94Very high92.2Very high71 Ų7164.6 Ų64.633%0.33231%0.312SS..Hα-helixtrans-69.6-28.3179.9-66.2-58.9-35.500113.2I552 F553 S566 Q568I552-Q570 PolarHBondContact O-NE2 2.82Å; F553-Q570 HydrophobicContact CD1-CG 4.16Å; F553-Q570 HydrophobicContact CE1-CG 3.79Å; S566-Q570 VanDerWaalsContact O-CG 3.28Å; S566-Q570 WeakPolarHBondContact O-CG 2.85Å; S566-Q570 PolarHBondContact O-N 3.32Å; Q568-Q570 VanDerWaalsContact C-N 3.33Å; Q568-Q570 PolarHBondContact O-N 3.04Å
571R93.8Very high91.8Very high214 Ų21459.7 Ų59.781%0.80829%0.29SS*.Hα-helixtrans-75.5-38.3174.1-75.1174.4-174.2173.31.6113.2R567 Q568 L569R567-R571 VanDerWaalsContact O-CG 3.28Å; R567-R571 WeakPolarHBondContact O-CG 3.47Å; R567-R571 PolarHBondContact O-N 2.93Å; R567-R571 VanDerWaalsContact O-N 3.13Å; Q568-R571 PolarHBondContact O-N 2.78Å; L569-R571 VanDerWaalsContact C-N 3.33Å; L569-R571 PolarHBondContact O-N 3.5Å
572Q91.6Very high91Very high121 Ų12158.6 Ų58.657%0.56529%0.287SS*.Hα-helixtrans-84.8-23.3-178.3-67.3-174.1-4.800112.6Q568 L569 L615Q568-Q572 PolarHBondContact O-N 2.91Å; L569-Q572 PolarHBondContact O-N 2.82Å; Q572-L615 HydrophobicContact CB-CD1 4.36Å; Q572-L615 VanDerWaalsContact OE1-CD1 3.31Å
573G90.6Very high90.5Very high37 Ų3756.1 Ų56.138%0.38128%0.277SS..  trans80.8162.3-172.400000112.3L569L569-G573 WeakPolarHBondContact O-CA 3.42Å; L569-G573 PolarHBondContact O-N 3.18Å
574L91.6Very high90.4Very high16 Ų1655.8 Ų55.88%0.08428%0.275CS..  trans-82.4152.9172.6-78.2159.9000110.7Q550 I552 L569 W578 L579 F643Q550-L574 WeakPolarHBondContact O-CD1 3.37Å; I552-L574 HydrophobicContact CD1-CD2 4.18Å; I552-L574 HydrophobicContact CG1-CD1 4.43Å; I552-L574 HydrophobicContact CG1-CD2 4.46Å; L569-L574 HydrophobicContact CD1-CD2 3.8Å; L569-L574 HydrophobicContact CD1-CG 4.31Å; L569-L574 HydrophobicContact CD2-CD2 4.24Å; L569-L574 HydrophobicContact CG-CD2 4.31Å; L574-W578 HydrophobicContact CB-CG 4.49Å; L574-W578 HydrophobicContact CD2-CG 4.24Å; L574-L579 HydrophobicContact CB-CD1 4.39Å; L574-L579 HydrophobicContact CB-CD2 4.08Å; L574-L579 HydrophobicContact CB-CG 4.09Å; L574-L579 HydrophobicContact CD1-CD2 4.26Å; L574-F643 HydrophobicContact CD2-CE1 4.21Å; L574-F643 HydrophobicContact CD2-CZ 3.77Å
575H91.1Very high90.4Very high10 Ų1050.6 Ų50.65%0.04624%0.244CC..  trans-60.1140.7178.8-170.5-84.3000111.6L577 W578 L579 P616 E617 A618 S620 L622H575-L577 VanDerWaalsContact C-N 3.33Å; H575-L577 WeakPolarHBondContact ND1-CB 3.45Å; H575-L577 PolarHBondContact ND1-N 2.89Å; H575-L577 VanDerWaalsContact ND1-N 3.11Å; H575-L577 PolarHBondContact O-N 2.95Å; H575-W578 HydrophobicContact CB-CB 4.34Å; H575-W578 WeakPolarHBondContact O-CA 3.42Å; H575-W578 WeakPolarHBondContact O-CB 3.35Å; H575-W578 PolarHBondContact O-N 2.82Å; H575-L579 PolarHBondContact O-N 3.4Å; H575-P616 HydrophobicContact CB-CG 4.08Å; H575-E617 PolarHBondContact CD2-O 2.93Å; H575-E617 PolarHBondContact NE2-O 2.88Å; H575-E617 VanDerWaalsContact NE2-O 3.08Å; H575-A618 PolarHBondContact NE2-O 3.48Å; H575-S620 PolarHBondContact NE2-O 2.75Å; H575-L622 HydrophobicContact CB-CD1 3.52Å; H575-L622 WeakPolarHBondContact ND1-CD1 3.3Å
576P87.4Confident90.3Very high63 Ų6351 Ų5141%0.40925%0.249SC..Hα-helixtrans-55.9-42.3-178.3-28.135.1000114.2W578 L579 Q580 A618P576-W578 PolarHBondContact O-N 2.92Å; P576-L579 PolarHBondContact O-N 3.26Å; P576-L579 VanDerWaalsContact O-N 3.12Å; P576-Q580 WeakPolarHBondContact O-CG 3.35Å; P576-Q580 PolarHBondContact O-N 2.89Å; P576-Q580 VanDerWaalsContact O-N 3.08Å; P576-A618 HydrophobicContact CG-CB 4.5Å
577L86.1Confident90.2Very high53 Ų5352.5 Ų52.528%0.27726%0.256SS..Hα-helixtrans-63.5-23.8175.2-64.6175.6000114H575 L622 Y623H575-L577 VanDerWaalsContact C-N 3.33Å; H575-L577 WeakPolarHBondContact ND1-CB 3.45Å; H575-L577 PolarHBondContact ND1-N 2.89Å; H575-L577 VanDerWaalsContact ND1-N 3.11Å; H575-L577 PolarHBondContact O-N 2.95Å; L577-L622 HydrophobicContact CB-CD1 4.47Å; L577-L622 HydrophobicContact CD1-CB 4.3Å; L577-Y623 HydrophobicContact CB-CE2 4.19Å; L577-Y623 HydrophobicContact CD1-CD2 4.35Å; L577-Y623 HydrophobicContact CD1-CE2 3.99Å; L577-Y623 HydrophobicContact CG-CE2 4.48Å; L577-Y623 PolarHBondContact O-OH 2.82Å
578W89.6Confident90.2Very high2 Ų248.8 Ų48.81%0.00824%0.242CC..Hα-helixtrans-70.9-49.1172173.9-84.4000109.4Q550 I552 L574 H575 P576 Q580 R581 L600 M605 C607 F643Q550-W578 PolarHBondContact O-NE1 3.5Å; Q550-W578 PolarHBondContact OE1-O 2.79Å; I552-W578 HydrophobicContact CD1-CH2 3.9Å; I552-W578 HydrophobicContact CD1-CZ2 3.51Å; I552-W578 HydrophobicContact CG1-CZ2 3.94Å; L574-W578 HydrophobicContact CB-CG 4.49Å; L574-W578 HydrophobicContact CD2-CG 4.24Å; H575-W578 HydrophobicContact CB-CB 4.34Å; H575-W578 WeakPolarHBondContact O-CA 3.42Å; H575-W578 WeakPolarHBondContact O-CB 3.35Å; H575-W578 PolarHBondContact O-N 2.82Å; P576-W578 PolarHBondContact O-N 2.92Å; W578-Q580 PolarHBondContact O-N 2.86Å; W578-R581 VanDerWaalsContact O-CD 3.29Å; W578-R581 WeakPolarHBondContact O-CD 3.46Å; W578-R581 WeakPolarHBondContact O-CG 3.48Å; W578-R581 PolarHBondContact O-N 3.21Å; W578-L600 HydrophobicContact CH2-CD1 3.58Å; W578-L600 HydrophobicContact CH2-CD2 3.69Å; W578-L600 HydrophobicContact CH2-CG 4.29Å; W578-L600 HydrophobicContact CZ3-CD1 3.99Å; W578-L600 HydrophobicContact CZ3-CD2 4.42Å; W578-M605 HydrophobicContact CE3-CE 4.37Å; W578-M605 HydrophobicContact CZ3-CE 3.92Å; W578-C607 HydrophobicContact CZ3-CB 4.48Å; W578-F643 HydrophobicContact CD2-CD1 4.44Å; W578-F643 AromaticContact CD2-CE1 3.99Å; W578-F643 HydrophobicContact CD2-CE1 3.99Å; W578-F643 AromaticContact CE3-CD1 3.65Å; W578-F643 HydrophobicContact CE3-CD1 3.65Å; W578-F643 AromaticContact CE3-CE1 3.55Å; W578-F643 HydrophobicContact CE3-CE1 3.55Å; W578-F643 HydrophobicContact CH2-CE1 4.24Å; W578-F643 AromaticContact CZ3-CD1 3.82Å; W578-F643 HydrophobicContact CZ3-CD1 3.82Å; W578-F643 AromaticContact CZ3-CE1 3.68Å; W578-F643 HydrophobicContact CZ3-CE1 3.68Å
579L88.1Confident90.2Very high71 Ų7145.7 Ų45.737%0.37223%0.229SC..Hα-helixtrans-67.1-16.4-178.4-64.4174000114.4Q550 L574 H575 P576 R581Q550-L579 HydrophobicContact CB-CD2 4.46Å; Q550-L579 PolarHBondContact NE2-O 3.15Å; Q550-L579 PolarHBondContact OE1-O 3.32Å; Q550-L579 VanDerWaalsContact OE1-O 3.05Å; L574-L579 HydrophobicContact CB-CD1 4.39Å; L574-L579 HydrophobicContact CB-CD2 4.08Å; L574-L579 HydrophobicContact CB-CG 4.09Å; L574-L579 HydrophobicContact CD1-CD2 4.26Å; H575-L579 PolarHBondContact O-N 3.4Å; P576-L579 PolarHBondContact O-N 3.26Å; P576-L579 VanDerWaalsContact O-N 3.12Å; L579-R581 PolarHBondContact O-N 3.14Å
580Q83Confident90.1Very high138 Ų13846 Ų4665%0.64523%0.23SC*.THydrogen-bonded Turntrans-80.62.2175.8-75.31754.500113.7P576 W578P576-Q580 WeakPolarHBondContact O-CG 3.35Å; P576-Q580 PolarHBondContact O-N 2.89Å; P576-Q580 VanDerWaalsContact O-N 3.08Å; W578-Q580 PolarHBondContact O-N 2.86Å
581R85.1Confident89.8Confident9 Ų943.2 Ų43.23%0.03422%0.218CC..  trans-66.8139178.2-73.3162.327.6119.65.3110.6Q550 W578 L579 T583 P584 D602Q550-R581 PolarHBondContact NE2-O 2.78Å; W578-R581 VanDerWaalsContact O-CD 3.29Å; W578-R581 WeakPolarHBondContact O-CD 3.46Å; W578-R581 WeakPolarHBondContact O-CG 3.48Å; W578-R581 PolarHBondContact O-N 3.21Å; L579-R581 PolarHBondContact O-N 3.14Å; R581-T583 PolarHBondContact NH2-O 3.39Å; R581-P584 VanDerWaalsContact NH2-C 3.26Å; R581-D602 IonicContact CZ-OD2 2.73Å; R581-D602 IonicContact NE-OD2 3.42Å; R581-D602 PolarHBondContact NE-OD2 3.27Å; R581-D602 VanDerWaalsContact NH1-CG 3.29Å; R581-D602 IonicContact NH1-OD2 3.04Å; R581-D602 PolarHBondContact NH1-OD2 2.88Å; R581-D602 IonicContact NH2-OD2 3.29Å
582D78.9Confident89.3Confident53 Ų5336.2 Ų36.228%0.28320%0.2SC..SBendtrans-98.50.2-179.561-17.2000113H330H330-D582 VanDerWaalsContact CD2-CB 3.43Å; H330-D582 WeakPolarHBondContact CD2-CB 3.3Å
583T87Confident89Confident5 Ų536.2 Ų36.23%0.03120%0.204CC..SBendtrans-131.8147.6179.952.90000111.5R581 D602 V603 F604R581-T583 PolarHBondContact NH2-O 3.39Å; T583-D602 WeakPolarHBondContact OG1-CB 3.29Å; T583-D602 PolarHBondContact OG1-OD2 3.23Å; T583-V603 HydrophobicContact CG2-CB 4.19Å; T583-V603 HydrophobicContact CG2-CG2 4.39Å; T583-F604 HydrophobicContact CG2-CD2 3.71Å; T583-F604 HydrophobicContact CG2-CE2 3.62Å
584P92.2Very high88.8Confident5 Ų537 Ų373%0.03220%0.199CC..  trans-76.3153.517731-35.1000111.7F53 H336 T532 R581 T586 D602F53-P584 HydrophobicContact CD2-CB 4.24Å; F53-P584 HydrophobicContact CD2-CG 4.16Å; H336-P584 HydrophobicContact CB-CG 4.24Å; H336-P584 WeakPolarHBondContact ND1-CG 3.44Å; T532-P584 HydrophobicContact CG2-CB 3.72Å; R581-P584 VanDerWaalsContact NH2-C 3.26Å; P584-T586 PolarHBondContact O-N 2.84Å; P584-D602 WeakPolarHBondContact O-CB 3.16Å
585V94.6Very high88.6Confident0 Ų039.2 Ų39.20%022%0.215CC..  trans-68.9126.3167.7173.90000107.9T532 A533 V546 Q587 I588 L600 H601T532-V585 CarbonylContact C-O 3.51Å; T532-V585 VanDerWaalsContact CB-O 3.24Å; T532-V585 WeakPolarHBondContact CB-O 3.49Å; T532-V585 PolarHBondContact OG1-O 3.33Å; A533-V585 HydrophobicContact CB-CG1 3.89Å; V546-V585 HydrophobicContact CB-CB 4.18Å; V546-V585 HydrophobicContact CB-CG1 4.46Å; V546-V585 HydrophobicContact CB-CG2 4.45Å; V546-V585 HydrophobicContact CG1-CB 3.82Å; V546-V585 HydrophobicContact CG1-CG2 3.73Å; V546-V585 HydrophobicContact CG2-CG1 4.48Å; V585-Q587 WeakPolarHBondContact CG1-O 3.34Å; V585-I588 HydrophobicContact CG1-CG1 4.36Å; V585-L600 HydrophobicContact CG1-CB 3.98Å; V585-L600 HydrophobicContact CG2-CD1 4.03Å; V585-H601 WeakPolarHBondContact CA-O 3.34Å; V585-H601 WeakPolarHBondContact CG1-O 3.48Å
586T92.8Very high88.5Confident34 Ų3439.8 Ų39.821%0.20922%0.221CC..  trans-98.7-22-17756.70000112.6P584 H601P584-T586 PolarHBondContact O-N 2.84Å; T586-H601 PolarHBondContact N-O 3.11Å; T586-H601 PolarHBondContact OG1-CE1 3.32Å
587Q93.8Very high88.8Confident33 Ų3337.2 Ų37.215%0.15420%0.204CC..EExtended strand (participates in β ladder)trans-152.3147.9-178.8-159.4178-21.300112.7V585 L600 H601 S654 V655 N656V585-Q587 WeakPolarHBondContact CG1-O 3.34Å; Q587-L600 WeakPolarHBondContact O-CA 3.42Å; Q587-H601 WeakPolarHBondContact CB-NE2 3.38Å; Q587-H601 PolarHBondContact O-N 2.96Å; Q587-H601 PolarHBondContact OE1-NE2 3.46Å; Q587-S654 PolarHBondContact OE1-OG 2.95Å; Q587-V655 PolarHBondContact NE2-O 3.02Å; Q587-V655 PolarHBondContact OE1-O 2.54Å; Q587-N656 PolarHBondContact NE2-OD1 3Å
588I95.6Very high89.2Confident9 Ų934.8 Ų34.85%0.04619%0.191CC..EExtended strand (participates in β ladder)trans-123.5131.2171.8-59.3159.3000108.3A533 S535 V544 V546 V585 F590 I598 M599 L600A533-I588 HydrophobicContact CB-CD1 3.71Å; A533-I588 HydrophobicContact CB-CG1 3.75Å; A533-I588 WeakPolarHBondContact O-CD1 3.33Å; S535-I588 PolarHBondContact OG-O 2.98Å; V544-I588 HydrophobicContact CG1-CD1 4.17Å; V546-I588 HydrophobicContact CG2-CD1 3.89Å; V546-I588 HydrophobicContact CG2-CG1 4.4Å; V585-I588 HydrophobicContact CG1-CG1 4.36Å; I588-F590 HydrophobicContact CG2-CE1 4.35Å; I588-F590 HydrophobicContact CG2-CE2 4.42Å; I588-F590 HydrophobicContact CG2-CZ 4.03Å; I588-I598 HydrophobicContact CG2-CG2 3.75Å; I588-M599 CarbonylContact C-O 3.57Å; I588-M599 WeakPolarHBondContact CA-O 3.26Å; I588-L600 HydrophobicContact CG1-CB 4.49Å
589T92.8Very high89.4Confident13 Ų1335 Ų358%0.0819%0.192CC..EExtended strand (participates in β ladder)trans-132154.9175.5-56.40000109M599 L657T589-M599 PolarHBondContact N-O 3.25Å; T589-M599 WeakPolarHBondContact O-CA 3.25Å; T589-M599 WeakPolarHBondContact O-CB 3.17Å; T589-M599 PolarHBondContact O-N 2.95Å; T589-L657 HydrophobicContact CG2-CB 4Å
590F92.1Very high89.7Confident9 Ų931.8 Ų31.84%0.03918%0.175CC..EExtended strand (participates in β ladder)trans-114.3150.2179.3-58-78.8000110.5S535 I536 H537 P538 V544 I588 P592 I598S535-F590 WeakPolarHBondContact OG-CE2 3.17Å; I536-F590 VanDerWaalsContact C-CE2 3.44Å; I536-F590 WeakPolarHBondContact O-CE2 3.48Å; H537-F590 HydrophobicContact CB-CD1 4.31Å; H537-F590 HydrophobicContact CB-CE1 3.97Å; H537-F590 HydrophobicContact CB-CE2 4.24Å; H537-F590 HydrophobicContact CB-CZ 3.93Å; H537-F590 AromaticContact CD2-CD1 3.3Å; H537-F590 WeakPolarHBondContact CD2-CD1 3.48Å; H537-F590 AromaticContact CD2-CE1 3.59Å; H537-F590 AromaticContact CD2-CG 3.89Å; H537-F590 AromaticContact NE2-CD1 3.95Å; P538-F590 HydrophobicContact CG-CB 4.29Å; V544-F590 HydrophobicContact CB-CZ 4.28Å; V544-F590 HydrophobicContact CG2-CE1 3.94Å; V544-F590 HydrophobicContact CG2-CZ 3.94Å; I588-F590 HydrophobicContact CG2-CE1 4.35Å; I588-F590 HydrophobicContact CG2-CE2 4.42Å; I588-F590 HydrophobicContact CG2-CZ 4.03Å; F590-P592 WeakPolarHBondContact O-CD 3.3Å; F590-I598 HydrophobicContact CD1-CG1 4.26Å; F590-I598 HydrophobicContact CE1-CG1 4.03Å; F590-I598 HydrophobicContact CE1-CG2 4.16Å
591N88.6Confident90.2Very high12 Ų1225.3 Ų25.36%0.06415%0.145CC..  trans-87.3114.1171.1-173.6-10.3000109.3N593 N594 H597 M599N591-N593 PolarHBondContact O-N 3.07Å; N591-N593 PolarHBondContact OD1-N 3.24Å; N591-N594 CarbonylContact O-C 3.59Å; N591-N594 VanDerWaalsContact O-C 3.24Å; N591-N594 PolarHBondContact O-N 2.97Å; N591-H597 HydrophobicContact CB-CB 3.9Å; N591-H597 PolarHBondContact N-O 3.13Å; N591-M599 HydrophobicContact CB-SD 4.28Å
592P83.6Confident90.6Very high68 Ų6825 Ų2544%0.44214%0.144SC..THydrogen-bonded Turntrans-65.6-24.1-179.528-35.2000112.9F590 L657 L661F590-P592 WeakPolarHBondContact O-CD 3.3Å; P592-L657 VanDerWaalsContact CD-CD2 3.45Å; P592-L657 HydrophobicContact CG-CD2 4.36Å; P592-L661 HydrophobicContact CG-CD2 3.5Å
593N84.4Confident91.1Very high120 Ų12023 Ų2364%0.64213%0.134SC*.THydrogen-bonded Turntrans-78.9-25.8176.5-75.6-0.2000113.2N591 L661N591-N593 PolarHBondContact O-N 3.07Å; N591-N593 PolarHBondContact OD1-N 3.24Å; N593-L661 WeakPolarHBondContact ND2-CD1 3.49Å
594N87.1Confident91.1Very high53 Ų5325.6 Ų25.628%0.28315%0.145SC..  trans-133.295.7179-169.1-14.3000110.5N591 A596 H597N591-N594 CarbonylContact O-C 3.59Å; N591-N594 VanDerWaalsContact O-C 3.24Å; N591-N594 PolarHBondContact O-N 2.97Å; N594-A596 PolarHBondContact O-N 3.14Å; N594-A596 WeakPolarHBondContact OD1-CB 3.45Å; N594-A596 PolarHBondContact OD1-N 2.75Å; N594-A596 VanDerWaalsContact OD1-N 3.08Å; N594-H597 HydrophobicContact CB-CB 4.32Å; N594-H597 PolarHBondContact ND2-CD2 3.08Å; N594-H597 VanDerWaalsContact ND2-CD2 3.34Å; N594-H597 PolarHBondContact ND2-CE1 2.72Å; N594-H597 VanDerWaalsContact ND2-CE1 3.33Å; N594-H597 PolarHBondContact ND2-NE2 3.24Å; N594-H597 WeakPolarHBondContact O-CB 3.25Å; N594-H597 PolarHBondContact O-N 3.43Å
595P86Confident91Very high63 Ų6325.4 Ų25.441%0.40914%0.143SC..THydrogen-bonded Turntrans-60.5-14.9179.3-25.535.3000115.2H537 H597H537-P595 PolarHBondContact NE2-O 3.07Å; P595-H597 VanDerWaalsContact C-N 3.29Å
596A90.3Very high90.9Very high22 Ų2226.1 Ų26.118%0.18215%0.147CC..THydrogen-bonded Turntrans-81-10.9174.900000112.7N594 I609 Q611N594-A596 PolarHBondContact O-N 3.14Å; N594-A596 WeakPolarHBondContact OD1-CB 3.45Å; N594-A596 PolarHBondContact OD1-N 2.75Å; N594-A596 VanDerWaalsContact OD1-N 3.08Å; A596-I609 VanDerWaalsContact O-O 3.13Å; A596-Q611 HydrophobicContact CB-CB 4.34Å; A596-Q611 PolarHBondContact O-N 3.38Å
597H92Very high90.8Very high9 Ų924.5 Ų24.54%0.04214%0.137CC..EExtended strand (participates in β ladder)trans-94.7115.2-175-73.6-171.5000111.9E6 N591 N594 P595 I608 I609 D610E6-H597 IonicContact OE1-CE1 2.86Å; N591-H597 HydrophobicContact CB-CB 3.9Å; N591-H597 PolarHBondContact N-O 3.13Å; N594-H597 HydrophobicContact CB-CB 4.32Å; N594-H597 PolarHBondContact ND2-CD2 3.08Å; N594-H597 VanDerWaalsContact ND2-CD2 3.34Å; N594-H597 PolarHBondContact ND2-CE1 2.72Å; N594-H597 VanDerWaalsContact ND2-CE1 3.33Å; N594-H597 PolarHBondContact ND2-NE2 3.24Å; N594-H597 WeakPolarHBondContact O-CB 3.25Å; N594-H597 PolarHBondContact O-N 3.43Å; P595-H597 VanDerWaalsContact C-N 3.29Å; H597-I608 HydrophobicContact CB-CG2 4.12Å; H597-I609 WeakPolarHBondContact CA-O 3.5Å; H597-D610 VanDerWaalsContact CD2-CG 3.47Å; H597-D610 IonicContact CD2-OD1 3.98Å; H597-D610 IonicContact CD2-OD2 3.62Å; H597-D610 VanDerWaalsContact NE2-CG 3.3Å; H597-D610 IonicContact NE2-OD1 2.82Å; H597-D610 IonicContact NE2-OD2 3.09Å; H597-D610 PolarHBondContact NE2-OD2 3.27Å
598I94.4Very high90.8Very high2 Ų223.6 Ų23.61%0.0113%0.133CC..EExtended strand (participates in β ladder)trans-102.4119.4169.8-52.7173.5000107.6V544 I588 F590 I608 I609 Q611V544-I598 HydrophobicContact CG1-CD1 4.44Å; V544-I598 HydrophobicContact CG1-CG2 4.48Å; V544-I598 HydrophobicContact CG2-CD1 3.97Å; I588-I598 HydrophobicContact CG2-CG2 3.75Å; F590-I598 HydrophobicContact CD1-CG1 4.26Å; F590-I598 HydrophobicContact CE1-CG1 4.03Å; F590-I598 HydrophobicContact CE1-CG2 4.16Å; I598-I608 CarbonylContact O-C 3.59Å; I598-I608 WeakPolarHBondContact O-CA 3.2Å; I598-I609 HydrophobicContact CB-CB 4.27Å; I598-I609 PolarHBondContact N-O 3Å; I598-I609 PolarHBondContact O-N 3.28Å; I598-Q611 HydrophobicContact CD1-CG 4.04Å; I598-Q611 HydrophobicContact CG1-CG 4.5Å
599M94.4Very high90.7Very high6 Ų623.2 Ų23.23%0.0313%0.131CC..EExtended strand (participates in β ladder)trans-101.6130.5177.9-55167.576.500108.8F7 I588 T589 N591 F606 C607 I608 L663F7-M599 HydrophobicContact CE1-CE 4.13Å; F7-M599 HydrophobicContact CE2-CE 4.41Å; F7-M599 HydrophobicContact CZ-CE 3.91Å; F7-M599 HydrophobicContact CZ-SD 4.43Å; I588-M599 CarbonylContact C-O 3.57Å; I588-M599 WeakPolarHBondContact CA-O 3.26Å; T589-M599 PolarHBondContact N-O 3.25Å; T589-M599 WeakPolarHBondContact O-CA 3.25Å; T589-M599 WeakPolarHBondContact O-CB 3.17Å; T589-M599 PolarHBondContact O-N 2.95Å; N591-M599 HydrophobicContact CB-SD 4.28Å; M599-F606 HydrophobicContact CB-CE2 4.17Å; M599-F606 HydrophobicContact CB-CZ 4.36Å; M599-F606 HydrophobicContact CE-CE2 4.09Å; M599-F606 HydrophobicContact CE-CZ 3.55Å; M599-C607 WeakPolarHBondContact CA-O 3.26Å; M599-I608 HydrophobicContact CG-CG1 4.26Å; M599-L663 HydrophobicContact CE-CD1 3.7Å
600L95Very high90.7Very high4 Ų423.2 Ų23.22%0.02113%0.13CC..EExtended strand (participates in β ladder)trans-140.7156.2179.660.586.3000110.7W578 V585 Q587 I588 M605 F606 C607 I609W578-L600 HydrophobicContact CH2-CD1 3.58Å; W578-L600 HydrophobicContact CH2-CD2 3.69Å; W578-L600 HydrophobicContact CH2-CG 4.29Å; W578-L600 HydrophobicContact CZ3-CD1 3.99Å; W578-L600 HydrophobicContact CZ3-CD2 4.42Å; V585-L600 HydrophobicContact CG1-CB 3.98Å; V585-L600 HydrophobicContact CG2-CD1 4.03Å; Q587-L600 WeakPolarHBondContact O-CA 3.42Å; I588-L600 HydrophobicContact CG1-CB 4.49Å; L600-M605 HydrophobicContact CD1-CE 4.24Å; L600-F606 WeakPolarHBondContact O-CD2 3.5Å; L600-C607 HydrophobicContact CD1-CB 3.74Å; L600-C607 HydrophobicContact CG-CB 4.2Å; L600-C607 PolarHBondContact N-O 2.94Å; L600-C607 PolarHBondContact O-N 2.72Å; L600-I609 HydrophobicContact CD2-CD1 3.63Å; L600-I609 HydrophobicContact CD2-CG1 4.2Å
601H94Very high90.7Very high3 Ų324.8 Ų24.81%0.01414%0.138CC..EExtended strand (participates in β ladder)trans-143.2148.3173.172.599.6000111.9V585 T586 Q587 M605 F606 L652 V655V585-H601 WeakPolarHBondContact CA-O 3.34Å; V585-H601 WeakPolarHBondContact CG1-O 3.48Å; T586-H601 PolarHBondContact N-O 3.11Å; T586-H601 PolarHBondContact OG1-CE1 3.32Å; Q587-H601 WeakPolarHBondContact CB-NE2 3.38Å; Q587-H601 PolarHBondContact O-N 2.96Å; Q587-H601 PolarHBondContact OE1-NE2 3.46Å; H601-M605 CarbonylContact C-O 3.59Å; H601-M605 VanDerWaalsContact CA-O 3.24Å; H601-M605 WeakPolarHBondContact CA-O 3.34Å; H601-F606 HydrophobicContact CB-CD2 4.23Å; H601-L652 HydrophobicContact CB-CD1 4.15Å; H601-V655 HydrophobicContact CB-CB 4.48Å; H601-V655 HydrophobicContact CB-CG2 4Å; H601-V655 PolarHBondContact NE2-N 2.82Å
602D92.1Very high90.8Very high3 Ų328.5 Ų28.52%0.01616%0.164CC..  trans-109.7-166.7158.166.928.6000108.8R581 T583 P584 F604 M605 L652R581-D602 IonicContact CZ-OD2 2.73Å; R581-D602 IonicContact NE-OD2 3.42Å; R581-D602 PolarHBondContact NE-OD2 3.27Å; R581-D602 VanDerWaalsContact NH1-CG 3.29Å; R581-D602 IonicContact NH1-OD2 3.04Å; R581-D602 PolarHBondContact NH1-OD2 2.88Å; R581-D602 IonicContact NH2-OD2 3.29Å; T583-D602 WeakPolarHBondContact OG1-CB 3.29Å; T583-D602 PolarHBondContact OG1-OD2 3.23Å; P584-D602 WeakPolarHBondContact O-CB 3.16Å; D602-F604 VanDerWaalsContact C-N 3.3Å; D602-F604 PolarHBondContact O-N 2.91Å; D602-F604 WeakPolarHBondContact OD1-CA 3.45Å; D602-F604 PolarHBondContact OD1-N 2.82Å; D602-M605 PolarHBondContact N-O 2.9Å; D602-M605 WeakPolarHBondContact OD1-CA 3.37Å; D602-M605 VanDerWaalsContact OD1-CB 3.31Å; D602-M605 WeakPolarHBondContact OD1-CB 3.42Å; D602-M605 PolarHBondContact OD1-N 3.03Å; D602-L652 WeakPolarHBondContact O-CB 3.03Å
603V90.5Very high91.1Very high11 Ų1127.2 Ų27.27%0.06715%0.154CC..SBendtrans-66.3-27.4179.9178.30000113F334 T583 H651 L652F334-V603 HydrophobicContact CD2-CG1 4.17Å; T583-V603 HydrophobicContact CG2-CB 4.19Å; T583-V603 HydrophobicContact CG2-CG2 4.39Å; V603-H651 HydrophobicContact CG1-CB 3.88Å; V603-H651 CarbonylContact O-C 3.55Å; V603-H651 WeakPolarHBondContact O-CA 3.29Å; V603-L652 PolarHBondContact O-N 2.9Å
604F87.5Confident91.3Very high58 Ų5825.3 Ų25.325%0.25415%0.148SC..SBendtrans-116.1-10.8-171.7-65.8-75000114.7T583 D602 H651T583-F604 HydrophobicContact CG2-CD2 3.71Å; T583-F604 HydrophobicContact CG2-CE2 3.62Å; D602-F604 VanDerWaalsContact C-N 3.3Å; D602-F604 PolarHBondContact O-N 2.91Å; D602-F604 WeakPolarHBondContact OD1-CA 3.45Å; D602-F604 PolarHBondContact OD1-N 2.82Å; F604-H651 AromaticContact CE1-CD2 3.27Å; F604-H651 WeakPolarHBondContact CE1-CD2 3.49Å; F604-H651 AromaticContact CE1-CE1 3.98Å; F604-H651 AromaticContact CE1-NE2 3.14Å; F604-H651 WeakPolarHBondContact CE1-NE2 3.39Å; F604-H651 AromaticContact CZ-CD2 3.57Å; F604-H651 AromaticContact CZ-NE2 3.6Å
605M89.3Confident91.5Very high2 Ų223.8 Ų23.81%0.0114%0.139CC..  trans-146131.6-164.2-173.9-82.9-77.700110.4W578 L600 H601 D602 C607 A645 C646 K647W578-M605 HydrophobicContact CE3-CE 4.37Å; W578-M605 HydrophobicContact CZ3-CE 3.92Å; L600-M605 HydrophobicContact CD1-CE 4.24Å; H601-M605 CarbonylContact C-O 3.59Å; H601-M605 VanDerWaalsContact CA-O 3.24Å; H601-M605 WeakPolarHBondContact CA-O 3.34Å; D602-M605 PolarHBondContact N-O 2.9Å; D602-M605 WeakPolarHBondContact OD1-CA 3.37Å; D602-M605 VanDerWaalsContact OD1-CB 3.31Å; D602-M605 WeakPolarHBondContact OD1-CB 3.42Å; D602-M605 PolarHBondContact OD1-N 3.03Å; M605-C607 HydrophobicContact CE-CB 3.97Å; M605-C607 HydrophobicContact SD-CB 3.31Å; M605-C607 WeakPolarHBondContact SD-CB 3.25Å; M605-A645 HydrophobicContact CG-CB 4.08Å; M605-A645 HydrophobicContact SD-CB 3.93Å; M605-C646 WeakPolarHBondContact CA-O 3.38Å; M605-K647 HydrophobicContact CB-CG 4.23Å; M605-K647 HydrophobicContact CG-CG 4.21Å
606F91.7Very high91.6Very high15 Ų1521.8 Ų21.87%0.06613%0.126CC..EExtended strand (participates in β ladder)trans-109.8129.8167.6170.9-104.8000108.9M599 L600 H601 I608 C646 F649 L652 V655 L663M599-F606 HydrophobicContact CB-CE2 4.17Å; M599-F606 HydrophobicContact CB-CZ 4.36Å; M599-F606 HydrophobicContact CE-CE2 4.09Å; M599-F606 HydrophobicContact CE-CZ 3.55Å; L600-F606 WeakPolarHBondContact O-CD2 3.5Å; H601-F606 HydrophobicContact CB-CD2 4.23Å; F606-I608 HydrophobicContact CE1-CD1 4.01Å; F606-I608 HydrophobicContact CE1-CG1 3.81Å; F606-I608 HydrophobicContact CZ-CD1 4.16Å; F606-I608 HydrophobicContact CZ-CG1 3.81Å; F606-C646 PolarHBondContact N-O 2.82Å; F606-C646 PolarHBondContact O-N 3.14Å; F606-F649 HydrophobicContact CB-CD2 4.19Å; F606-F649 HydrophobicContact CB-CE2 4.28Å; F606-F649 HydrophobicContact CD1-CE2 4.37Å; F606-L652 HydrophobicContact CB-CD1 4.16Å; F606-V655 HydrophobicContact CD2-CG1 4.02Å; F606-V655 HydrophobicContact CD2-CG2 4.4Å; F606-V655 HydrophobicContact CE2-CG1 3.88Å; F606-L663 HydrophobicContact CZ-CD2 4.34Å
607C92.4Very high91.4Very high0 Ų027.8 Ų27.80%015%0.151CC..EExtended strand (participates in β ladder)trans-131.4142.3-179.3174.10000112.2W578 M599 L600 M605 K644 A645W578-C607 HydrophobicContact CZ3-CB 4.48Å; M599-C607 WeakPolarHBondContact CA-O 3.26Å; L600-C607 HydrophobicContact CD1-CB 3.74Å; L600-C607 HydrophobicContact CG-CB 4.2Å; L600-C607 PolarHBondContact N-O 2.94Å; L600-C607 PolarHBondContact O-N 2.72Å; M605-C607 HydrophobicContact CE-CB 3.97Å; M605-C607 HydrophobicContact SD-CB 3.31Å; M605-C607 WeakPolarHBondContact SD-CB 3.25Å; C607-K644 VanDerWaalsContact CA-O 3.26Å; C607-K644 WeakPolarHBondContact CA-O 3.47Å; C607-A645 HydrophobicContact CB-CB 4.22Å
608I92.9Very high90.9Very high14 Ų1431 Ų317%0.07218%0.179CC..EExtended strand (participates in β ladder)trans-110.5122.2167.6-54.5179.9000107.3F7 H597 I598 M599 F606 K644F7-I608 HydrophobicContact CE2-CD1 3.91Å; F7-I608 HydrophobicContact CZ-CD1 4.46Å; H597-I608 HydrophobicContact CB-CG2 4.12Å; I598-I608 CarbonylContact O-C 3.59Å; I598-I608 WeakPolarHBondContact O-CA 3.2Å; M599-I608 HydrophobicContact CG-CG1 4.26Å; F606-I608 HydrophobicContact CE1-CD1 4.01Å; F606-I608 HydrophobicContact CE1-CG1 3.81Å; F606-I608 HydrophobicContact CZ-CD1 4.16Å; F606-I608 HydrophobicContact CZ-CG1 3.81Å; I608-K644 HydrophobicContact CB-CB 4.49Å; I608-K644 PolarHBondContact N-O 3.04Å; I608-K644 PolarHBondContact O-N 3.04Å
609I93.5Very high90.3Very high1 Ų140.4 Ų40.41%0.00522%0.22CC..EExtended strand (participates in β ladder)trans-98.2120170.5-59.1176.9000107.6I552 W565 A596 H597 I598 L600 A642 F643I552-I609 HydrophobicContact CD1-CD1 3.64Å; W565-I609 HydrophobicContact CH2-CG2 4.14Å; W565-I609 HydrophobicContact CZ2-CG2 3.69Å; A596-I609 VanDerWaalsContact O-O 3.13Å; H597-I609 WeakPolarHBondContact CA-O 3.5Å; I598-I609 HydrophobicContact CB-CB 4.27Å; I598-I609 PolarHBondContact N-O 3Å; I598-I609 PolarHBondContact O-N 3.28Å; L600-I609 HydrophobicContact CD2-CD1 3.63Å; L600-I609 HydrophobicContact CD2-CG1 4.2Å; I609-A642 CarbonylContact C-O 3.56Å; I609-A642 VanDerWaalsContact CA-O 3.32Å; I609-A642 WeakPolarHBondContact CA-O 3.2Å; I609-A642 HydrophobicContact CG2-CB 4.38Å; I609-F643 HydrophobicContact CD1-CD1 4.12Å; I609-F643 HydrophobicContact CD1-CE1 3.53Å; I609-F643 HydrophobicContact CD1-CZ 3.76Å; I609-F643 HydrophobicContact CG1-CD1 3.94Å; I609-F643 HydrophobicContact CG1-CE1 3.87Å; I609-F643 HydrophobicContact CG1-CG 4.35Å; I609-F643 HydrophobicContact CG1-CZ 4.22Å; I609-F643 HydrophobicContact CG2-CE2 4.4Å
610D92.4Very high89.7Confident12 Ų1241.7 Ų41.76%0.06423%0.229CC..EExtended strand (participates in β ladder)trans-100.2101.1175.6-167.2-24.7000109.6H597 S612 L613 A642 K644H597-D610 VanDerWaalsContact CD2-CG 3.47Å; H597-D610 IonicContact CD2-OD1 3.98Å; H597-D610 IonicContact CD2-OD2 3.62Å; H597-D610 VanDerWaalsContact NE2-CG 3.3Å; H597-D610 IonicContact NE2-OD1 2.82Å; H597-D610 IonicContact NE2-OD2 3.09Å; H597-D610 PolarHBondContact NE2-OD2 3.27Å; D610-S612 PolarHBondContact O-N 3.26Å; D610-S612 VanDerWaalsContact O-N 3.11Å; D610-S612 WeakPolarHBondContact OD1-CB 3.13Å; D610-S612 PolarHBondContact OD1-N 2.84Å; D610-S612 PolarHBondContact OD1-OG 2.88Å; D610-L613 HydrophobicContact CB-CD1 4.09Å; D610-L613 HydrophobicContact CB-CG 4.3Å; D610-L613 PolarHBondContact O-N 3.16Å; D610-A642 PolarHBondContact N-O 3.38Å; D610-A642 WeakPolarHBondContact O-CA 3.48Å; D610-A642 VanDerWaalsContact O-CB 3.26Å; D610-A642 WeakPolarHBondContact O-CB 3.27Å; D610-K644 IonicContact OD2-NZ 3.05Å; D610-K644 PolarHBondContact OD2-NZ 3.22Å
611Q91.9Very high89Confident43 Ų4349.1 Ų49.120%0.20126%0.261CS..THydrogen-bonded Turntrans-65.2-12.3-176.9-66-177.8-51.100113.6E554 W565 A596 I598 L613E554-Q611 VanDerWaalsContact CD-NE2 3.34Å; E554-Q611 PolarHBondContact OE1-NE2 2.85Å; E554-Q611 PolarHBondContact OE2-NE2 3.35Å; W565-Q611 HydrophobicContact CD2-CG 4.23Å; W565-Q611 HydrophobicContact CG-CG 4.49Å; W565-Q611 HydrophobicContact CZ2-CG 4.4Å; A596-Q611 HydrophobicContact CB-CB 4.34Å; A596-Q611 PolarHBondContact O-N 3.38Å; I598-Q611 HydrophobicContact CD1-CG 4.04Å; I598-Q611 HydrophobicContact CG1-CG 4.5Å; Q611-L613 VanDerWaalsContact C-N 3.33Å
612S90.4Very high88.3Confident89 Ų8949 Ų4962%0.62226%0.261SS*.THydrogen-bonded Turntrans-80.4-14.3177.372.90000113.7D610D610-S612 PolarHBondContact O-N 3.26Å; D610-S612 VanDerWaalsContact O-N 3.11Å; D610-S612 WeakPolarHBondContact OD1-CB 3.13Å; D610-S612 PolarHBondContact OD1-N 2.84Å; D610-S612 PolarHBondContact OD1-OG 2.88Å
613L90.6Very high87.6Confident42 Ų4251.9 Ų51.922%0.2227%0.272CS..SBendtrans-101.9157.6-176.9-65.9-179.3000111.8D610 Q611 H641 A642D610-L613 HydrophobicContact CB-CD1 4.09Å; D610-L613 HydrophobicContact CB-CG 4.3Å; D610-L613 PolarHBondContact O-N 3.16Å; Q611-L613 VanDerWaalsContact C-N 3.33Å; L613-H641 WeakPolarHBondContact CD1-O 3.19Å; L613-A642 HydrophobicContact CB-CB 4.43Å
614P89.9Confident86.4Confident80 Ų8054.9 Ų54.952%0.51929%0.288SS..PPolyproline II helixtrans-64.6153.8175.627.9-35.5000111.9H641 A642P614-H641 CarbonylContact O-C 3.57Å; P614-H641 WeakPolarHBondContact O-CA 3.09Å; P614-H641 WeakPolarHBondContact O-CB 3.49Å; P614-A642 PolarHBondContact O-N 3.24Å
615L90.6Very high85.4Confident20 Ų2054 Ų5411%0.10528%0.284CS..PPolyproline II helixtrans-66.8144.9174-65.5176.9000110.6W565 Q568 L569 Q572 A642 F643W565-L615 HydrophobicContact CZ2-CD2 4.46Å; Q568-L615 HydrophobicContact CG-CD1 4.22Å; L569-L615 HydrophobicContact CB-CD1 4.21Å; L569-L615 HydrophobicContact CD1-CD1 3.73Å; L569-L615 HydrophobicContact CD1-CD2 3.72Å; L569-L615 HydrophobicContact CD1-CG 4.39Å; Q572-L615 HydrophobicContact CB-CD1 4.36Å; Q572-L615 VanDerWaalsContact OE1-CD1 3.31Å; L615-A642 HydrophobicContact CD2-CB 4.33Å; L615-F643 HydrophobicContact CD2-CE2 3.94Å
616P88.6Confident84.2Confident21 Ų2162.2 Ų62.214%0.13632%0.315CS..PPolyproline II helixtrans-66.8137.2-177.426.6-34.8000111.9H575 H641 F643H575-P616 HydrophobicContact CB-CG 4.08Å; P616-H641 HydrophobicContact CB-CB 4.08Å; P616-F643 HydrophobicContact CG-CB 4.37Å; P616-F643 HydrophobicContact CG-CD2 3.82Å; P616-F643 HydrophobicContact CG-CG 4.29Å
617E85.9Confident82.9Confident149 Ų14966.5 Ų66.570%0.69634%0.338SS*.PPolyproline II helixtrans-75.4158.4169.9-62.4-176.7179.700110.6H575 K619 S620H575-E617 PolarHBondContact CD2-O 2.93Å; H575-E617 PolarHBondContact NE2-O 2.88Å; H575-E617 VanDerWaalsContact NE2-O 3.08Å; E617-K619 PolarHBondContact O-N 2.77Å; E617-S620 PolarHBondContact N-OG 3.46Å; E617-S620 VanDerWaalsContact O-CB 3.25Å; E617-S620 WeakPolarHBondContact O-CB 3.29Å; E617-S620 PolarHBondContact O-N 2.99Å; E617-S620 PolarHBondContact O-OG 3.03Å
618A81.9Confident81.7Confident76 Ų7667.7 Ų67.763%0.62834%0.344SS*.THydrogen-bonded Turntrans-59-19.4-17600000115.4H575 P576H575-A618 PolarHBondContact NE2-O 3.48Å; P576-A618 HydrophobicContact CG-CB 4.5Å
619K81.1Confident80.5Confident200 Ų20073.4 Ų73.487%0.8737%0.37SS*.THydrogen-bonded Turntrans-94.6-6.5178.1-65.3-177.9-1791770113.2E617E617-K619 PolarHBondContact O-N 2.77Å
620S82.5Confident79.4Confident32 Ų3277.8 Ų77.822%0.22440%0.401CS..SBendtrans-69.8142.4-175.5-59.70000111.5H575 E617 L622H575-S620 PolarHBondContact NE2-O 2.75Å; E617-S620 PolarHBondContact N-OG 3.46Å; E617-S620 VanDerWaalsContact O-CB 3.25Å; E617-S620 WeakPolarHBondContact O-CB 3.29Å; E617-S620 PolarHBondContact O-N 2.99Å; E617-S620 PolarHBondContact O-OG 3.03Å; S620-L622 PolarHBondContact O-N 2.84Å
621K79.7Confident78.7Confident160 Ų16079 Ų7970%0.69641%0.407SS*.  trans-80106173.7-70-175.7-178.2177.30109.7Q625 H641K621-Q625 PolarHBondContact O-NE2 2.87Å; K621-H641 PolarHBondContact O-NE2 2.87Å
622L79Confident78.2Confident2 Ų280.5 Ų80.51%0.0142%0.421CS..  trans-74.5-27.2-178.4-141.2145.9000113H575 L577 S620 F643 A645H575-L622 HydrophobicContact CB-CD1 3.52Å; H575-L622 WeakPolarHBondContact ND1-CD1 3.3Å; L577-L622 HydrophobicContact CB-CD1 4.47Å; L577-L622 HydrophobicContact CD1-CB 4.3Å; S620-L622 PolarHBondContact O-N 2.84Å; L622-F643 HydrophobicContact CD2-CB 3.92Å; L622-F643 HydrophobicContact CG-CB 4.1Å; L622-A645 HydrophobicContact CD2-CB 3.64Å; L622-A645 PolarHBondContact O-N 3.27Å; L622-A645 VanDerWaalsContact O-N 3.12Å
623Y77.8Confident77.7Confident62 Ų6282.7 Ų82.724%0.24342%0.421CS..BIsolated β-bridgetrans-101.3145.7-173.8-55.2-64.8000113.3L577 Q625 A645 K647L577-Y623 HydrophobicContact CB-CE2 4.19Å; L577-Y623 HydrophobicContact CD1-CD2 4.35Å; L577-Y623 HydrophobicContact CD1-CE2 3.99Å; L577-Y623 HydrophobicContact CG-CE2 4.48Å; L577-Y623 PolarHBondContact O-OH 2.82Å; Y623-Q625 PolarHBondContact O-N 2.83Å; Y623-A645 WeakPolarHBondContact CA-O 3.4Å; Y623-A645 HydrophobicContact CD1-CB 3.67Å; Y623-A645 HydrophobicContact CE1-CB 3.92Å; Y623-K647 HydrophobicContact CD1-CD 4.38Å; Y623-K647 HydrophobicContact CD1-CG 4.26Å; Y623-K647 HydrophobicContact CE1-CD 4.17Å; Y623-K647 VanDerWaalsContact CE1-CE 3.45Å; Y623-K647 HydrophobicContact CE1-CG 4.34Å
624N64.2Low77.1Confident74 Ų7484.7 Ų84.740%0.39644%0.437SS..  trans51.949.6163.7-68.6-22.9000114.3R626 A645N624-R626 PolarHBondContact O-N 2.92Å; N624-A645 PolarHBondContact N-O 3.19Å
625Q67.2Low76.5Confident40 Ų4085.4 Ų85.419%0.18743%0.433CS..THydrogen-bonded Turntrans-67.522.9-178.4-66-171.3-16.700115.8K621 Y623 I627 L628 H641K621-Q625 PolarHBondContact O-NE2 2.87Å; Y623-Q625 PolarHBondContact O-N 2.83Å; Q625-I627 PolarHBondContact O-N 3.01Å; Q625-L628 HydrophobicContact CB-CD1 3.82Å; Q625-L628 HydrophobicContact CB-CG 4.07Å; Q625-L628 HydrophobicContact CG-CD1 4.03Å; Q625-L628 WeakPolarHBondContact O-CB 3.38Å; Q625-L628 PolarHBondContact O-N 3.14Å; Q625-H641 PolarHBondContact NE2-CE1 2.86Å; Q625-H641 PolarHBondContact NE2-NE2 2.84Å
626R64.7Low76Confident175 Ų17589 Ų8966%0.6645%0.445SS*.Hα-helixtrans-55.4-28.9175.8-73.2-173.7175.3-174.2-2112.3N624 L628 Q629N624-R626 PolarHBondContact O-N 2.92Å; R626-L628 VanDerWaalsContact C-N 3.26Å; R626-L628 PolarHBondContact O-N 3.45Å; R626-Q629 WeakPolarHBondContact O-CB 3.39Å; R626-Q629 PolarHBondContact O-N 2.8Å
627I63.7Low75.4Confident105 Ų10593.5 Ų93.554%0.53847%0.468SS..Hα-helixtrans-61.8-33.4177.4-56.4171.7000111.4Q625 Q629 S630 L631Q625-I627 PolarHBondContact O-N 3.01Å; I627-Q629 PolarHBondContact O-N 2.88Å; I627-S630 PolarHBondContact O-N 2.88Å; I627-S630 PolarHBondContact O-OG 3.29Å; I627-L631 PolarHBondContact O-N 2.8Å
628L67.8Low75Confident24 Ų2497 Ų9713%0.12648%0.475CS..Hα-helixtrans-61.6-30.7178-65.5-176.2000112.5Q625 R626 S630 L631 R636 E639Q625-L628 HydrophobicContact CB-CD1 3.82Å; Q625-L628 HydrophobicContact CB-CG 4.07Å; Q625-L628 HydrophobicContact CG-CD1 4.03Å; Q625-L628 WeakPolarHBondContact O-CB 3.38Å; Q625-L628 PolarHBondContact O-N 3.14Å; R626-L628 VanDerWaalsContact C-N 3.26Å; R626-L628 PolarHBondContact O-N 3.45Å; L628-S630 VanDerWaalsContact C-N 3.25Å; L628-S630 PolarHBondContact O-N 3.3Å; L628-L631 HydrophobicContact CD2-CD1 3.97Å; L628-L631 PolarHBondContact O-N 2.79Å; L628-R636 HydrophobicContact CB-CG 4.39Å; L628-R636 WeakPolarHBondContact O-CG 3.27Å; L628-R636 PolarHBondContact O-NE 2.84Å; L628-E639 HydrophobicContact CD2-CB 3.58Å; L628-E639 WeakPolarHBondContact CD2-OE2 3.49Å
629Q67.1Low74.8Confident134 Ų13498.4 Ų98.463%0.62647%0.468SS*.Hα-helixtrans-68.5-27.1177.5-64.5-177-9.800112.1R626 I627 R636R626-Q629 WeakPolarHBondContact O-CB 3.39Å; R626-Q629 PolarHBondContact O-N 2.8Å; I627-Q629 PolarHBondContact O-N 2.88Å; Q629-R636 PolarHBondContact O-NH2 2.97Å
630S71.3Confident75Confident94 Ų9489.9 Ų89.966%0.65743%0.434SS*.Hα-helixtrans-83-13.8177.265.30000114.6I627 L628I627-S630 PolarHBondContact O-N 2.88Å; I627-S630 PolarHBondContact O-OG 3.29Å; L628-S630 VanDerWaalsContact C-N 3.25Å; L628-S630 PolarHBondContact O-N 3.3Å
631L77.6Confident75.3Confident37 Ų3788.7 Ų88.719%0.19443%0.425CS..SBendtrans-79.6151.2179.4-66.3175.4000112.1I627 L628 Q635 R636 E639I627-L631 PolarHBondContact O-N 2.8Å; L628-L631 HydrophobicContact CD2-CD1 3.97Å; L628-L631 PolarHBondContact O-N 2.79Å; L631-Q635 HydrophobicContact CB-CB 4.41Å; L631-R636 PolarHBondContact O-NH2 2.85Å; L631-E639 WeakPolarHBondContact CD1-OE2 3.48Å
632P80.3Confident75.7Confident75 Ų7581 Ų8149%0.48739%0.391SS..  trans-55.2145.2167.9-22.932.7000112.2P634 Q635 R636P632-P634 VanDerWaalsContact C-CD 3.48Å; P632-Q635 PolarHBondContact O-N 2.92Å; P632-R636 PolarHBondContact O-N 3.4Å
633E79.4Confident76.3Confident134 Ų13481.1 Ų81.163%0.62639%0.392SS*.Hα-helixtrans-47.3-45.8-176.8-168174.8-169.800115.7Q635 R636 L637E633-Q635 VanDerWaalsContact C-N 3.35Å; E633-Q635 PolarHBondContact O-N 2.76Å; E633-R636 PolarHBondContact O-N 2.7Å; E633-L637 HydrophobicContact CG-CD1 4.21Å; E633-L637 PolarHBondContact O-N 3.22Å
634P79Confident76.8Confident85 Ų8581.5 Ų81.555%0.55240%0.395SS*.Hα-helixtrans-68-31.3179.323.6-33000113.7P632 R638P632-P634 VanDerWaalsContact C-CD 3.48Å; P634-R638 WeakPolarHBondContact O-CG 3.49Å; P634-R638 PolarHBondContact O-N 3.07Å
635Q78Confident77.9Confident95 Ų9578.2 Ų78.244%0.44438%0.378SS..Hα-helixtrans-75.1-40.4174-73.7178.6-13.600110.7L631 P632 E633 L637 R638 E639L631-Q635 HydrophobicContact CB-CB 4.41Å; P632-Q635 PolarHBondContact O-N 2.92Å; E633-Q635 VanDerWaalsContact C-N 3.35Å; E633-Q635 PolarHBondContact O-N 2.76Å; Q635-L637 VanDerWaalsContact C-N 3.34Å; Q635-L637 PolarHBondContact O-N 2.9Å; Q635-R638 PolarHBondContact O-N 3.21Å; Q635-E639 PolarHBondContact O-N 3.03Å
636R78.6Confident78.7Confident95 Ų9577.7 Ų77.736%0.35838%0.378SS..Hα-helixtrans-58.1-44.1176.4-171.5-173-55.2142.32112.3L628 Q629 L631 P632 E633 R638 E639 S640L628-R636 HydrophobicContact CB-CG 4.39Å; L628-R636 WeakPolarHBondContact O-CG 3.27Å; L628-R636 PolarHBondContact O-NE 2.84Å; Q629-R636 PolarHBondContact O-NH2 2.97Å; L631-R636 PolarHBondContact O-NH2 2.85Å; P632-R636 PolarHBondContact O-N 3.4Å; E633-R636 PolarHBondContact O-N 2.7Å; R636-R638 VanDerWaalsContact C-N 3.35Å; R636-E639 PolarHBondContact O-N 2.94Å; R636-S640 VanDerWaalsContact O-CB 3.25Å; R636-S640 WeakPolarHBondContact O-CB 3.34Å; R636-S640 PolarHBondContact O-N 2.96Å
637L76.5Confident79.7Confident115 Ų11574.1 Ų74.160%0.60237%0.367SS*.Hα-helixtrans-63.1-40.2177.2-79.1159.4000112E633 Q635 S640E633-L637 HydrophobicContact CG-CD1 4.21Å; E633-L637 PolarHBondContact O-N 3.22Å; Q635-L637 VanDerWaalsContact C-N 3.34Å; Q635-L637 PolarHBondContact O-N 2.9Å; L637-S640 PolarHBondContact O-OG 2.92Å
638R77.1Confident80.6Confident223 Ų22372.9 Ų72.984%0.84236%0.362SS*.Hα-helixtrans-67.5-36.9178.3-73.6177.6-179.3-171.40.6113.2P634 Q635 R636P634-R638 WeakPolarHBondContact O-CG 3.49Å; P634-R638 PolarHBondContact O-N 3.07Å; Q635-R638 PolarHBondContact O-N 3.21Å; R636-R638 VanDerWaalsContact C-N 3.35Å
639E79.3Confident81.2Confident105 Ų10573.7 Ų73.749%0.49137%0.365SS..Hα-helixtrans-90.9-10.5-178-65.9-177.5-166.900113.2L628 L631 Q635 R636L628-E639 HydrophobicContact CD2-CB 3.58Å; L628-E639 WeakPolarHBondContact CD2-OE2 3.49Å; L631-E639 WeakPolarHBondContact CD1-OE2 3.48Å; Q635-E639 PolarHBondContact O-N 3.03Å; R636-E639 PolarHBondContact O-N 2.94Å
640S83.9Confident82Confident22 Ų2271.1 Ų71.115%0.15435%0.352CS..  trans-70.9137.1177.569.90000112R636 L637R636-S640 VanDerWaalsContact O-CB 3.25Å; R636-S640 WeakPolarHBondContact O-CB 3.34Å; R636-S640 PolarHBondContact O-N 2.96Å; L637-S640 PolarHBondContact O-OG 2.92Å
641H89.1Confident82.9Confident6 Ų668 Ų683%0.02833%0.328CS..  trans-143.8166.9177.76069.3000111.1L613 P614 P616 K621 Q625 F643L613-H641 WeakPolarHBondContact CD1-O 3.19Å; P614-H641 CarbonylContact O-C 3.57Å; P614-H641 WeakPolarHBondContact O-CA 3.09Å; P614-H641 WeakPolarHBondContact O-CB 3.49Å; P616-H641 HydrophobicContact CB-CB 4.08Å; K621-H641 PolarHBondContact O-NE2 2.87Å; Q625-H641 PolarHBondContact NE2-CE1 2.86Å; Q625-H641 PolarHBondContact NE2-NE2 2.84Å; H641-F643 VanDerWaalsContact C-N 3.34Å; H641-F643 PolarHBondContact CE1-O 2.83Å; H641-F643 PolarHBondContact ND1-N 3.08Å; H641-F643 PolarHBondContact ND1-O 3.15Å; H641-F643 PolarHBondContact O-N 3.45Å
642A89.3Confident83.7Confident0 Ų066.4 Ų66.40%032%0.319CS..SBendtrans-57.7-41-172.600000113.6I609 D610 L613 P614 L615I609-A642 CarbonylContact C-O 3.56Å; I609-A642 VanDerWaalsContact CA-O 3.32Å; I609-A642 WeakPolarHBondContact CA-O 3.2Å; I609-A642 HydrophobicContact CG2-CB 4.38Å; D610-A642 PolarHBondContact N-O 3.38Å; D610-A642 WeakPolarHBondContact O-CA 3.48Å; D610-A642 VanDerWaalsContact O-CB 3.26Å; D610-A642 WeakPolarHBondContact O-CB 3.27Å; L613-A642 HydrophobicContact CB-CB 4.43Å; P614-A642 PolarHBondContact O-N 3.24Å; L615-A642 HydrophobicContact CD2-CB 4.33Å
643F90.7Very high84.3Confident3 Ų363.8 Ų63.81%0.01330%0.301CS..EExtended strand (participates in β ladder)trans-88.1122.3-172.4-73-110.7000112.4I552 L574 W578 I609 L615 P616 L622 H641I552-F643 HydrophobicContact CD1-CE1 4.06Å; I552-F643 HydrophobicContact CD1-CZ 4.09Å; L574-F643 HydrophobicContact CD2-CE1 4.21Å; L574-F643 HydrophobicContact CD2-CZ 3.77Å; W578-F643 HydrophobicContact CD2-CD1 4.44Å; W578-F643 AromaticContact CD2-CE1 3.99Å; W578-F643 HydrophobicContact CD2-CE1 3.99Å; W578-F643 AromaticContact CE3-CD1 3.65Å; W578-F643 HydrophobicContact CE3-CD1 3.65Å; W578-F643 AromaticContact CE3-CE1 3.55Å; W578-F643 HydrophobicContact CE3-CE1 3.55Å; W578-F643 HydrophobicContact CH2-CE1 4.24Å; W578-F643 AromaticContact CZ3-CD1 3.82Å; W578-F643 HydrophobicContact CZ3-CD1 3.82Å; W578-F643 AromaticContact CZ3-CE1 3.68Å; W578-F643 HydrophobicContact CZ3-CE1 3.68Å; I609-F643 HydrophobicContact CD1-CD1 4.12Å; I609-F643 HydrophobicContact CD1-CE1 3.53Å; I609-F643 HydrophobicContact CD1-CZ 3.76Å; I609-F643 HydrophobicContact CG1-CD1 3.94Å; I609-F643 HydrophobicContact CG1-CE1 3.87Å; I609-F643 HydrophobicContact CG1-CG 4.35Å; I609-F643 HydrophobicContact CG1-CZ 4.22Å; I609-F643 HydrophobicContact CG2-CE2 4.4Å; L615-F643 HydrophobicContact CD2-CE2 3.94Å; P616-F643 HydrophobicContact CG-CB 4.37Å; P616-F643 HydrophobicContact CG-CD2 3.82Å; P616-F643 HydrophobicContact CG-CG 4.29Å; L622-F643 HydrophobicContact CD2-CB 3.92Å; L622-F643 HydrophobicContact CG-CB 4.1Å; H641-F643 VanDerWaalsContact C-N 3.34Å; H641-F643 PolarHBondContact CE1-O 2.83Å; H641-F643 PolarHBondContact ND1-N 3.08Å; H641-F643 PolarHBondContact ND1-O 3.15Å; H641-F643 PolarHBondContact O-N 3.45Å
644K88.2Confident85Confident70 Ų7057.4 Ų57.430%0.30427%0.271SS..EExtended strand (participates in β ladder)trans-121.499.9174.7-60.9168.6-171.9162.20108.6C607 I608 D610C607-K644 VanDerWaalsContact CA-O 3.26Å; C607-K644 WeakPolarHBondContact CA-O 3.47Å; I608-K644 HydrophobicContact CB-CB 4.49Å; I608-K644 PolarHBondContact N-O 3.04Å; I608-K644 PolarHBondContact O-N 3.04Å; D610-K644 IonicContact OD2-NZ 3.05Å; D610-K644 PolarHBondContact OD2-NZ 3.22Å
645A87.3Confident85.7Confident6 Ų653.6 Ų53.65%0.0525%0.246CC..EExtended strand (participates in β ladder)trans-104.8142.6-17700000113.1M605 C607 L622 Y623 N624M605-A645 HydrophobicContact CG-CB 4.08Å; M605-A645 HydrophobicContact SD-CB 3.93Å; C607-A645 HydrophobicContact CB-CB 4.22Å; L622-A645 HydrophobicContact CD2-CB 3.64Å; L622-A645 PolarHBondContact O-N 3.27Å; L622-A645 VanDerWaalsContact O-N 3.12Å; Y623-A645 WeakPolarHBondContact CA-O 3.4Å; Y623-A645 HydrophobicContact CD1-CB 3.67Å; Y623-A645 HydrophobicContact CE1-CB 3.92Å; N624-A645 PolarHBondContact N-O 3.19Å
646C85.1Confident86.4Confident28 Ų2849.6 Ų49.619%0.18923%0.228CC..EExtended strand (participates in β ladder)trans-129.5130-179.3-179.10000110.2M605 F606M605-C646 WeakPolarHBondContact CA-O 3.38Å; F606-C646 PolarHBondContact N-O 2.82Å; F606-C646 PolarHBondContact O-N 3.14Å
647K84.8Confident87.1Confident100 Ų10045.4 Ų45.444%0.43521%0.213SC..  trans-11723.7175.1-64.6-167.6172.4-1740112.6M605 Y623 F649M605-K647 HydrophobicContact CB-CG 4.23Å; M605-K647 HydrophobicContact CG-CG 4.21Å; Y623-K647 HydrophobicContact CD1-CD 4.38Å; Y623-K647 HydrophobicContact CD1-CG 4.26Å; Y623-K647 HydrophobicContact CE1-CD 4.17Å; Y623-K647 VanDerWaalsContact CE1-CE 3.45Å; Y623-K647 HydrophobicContact CE1-CG 4.34Å; K647-F649 VanDerWaalsContact C-N 3.28Å
648N82.3Confident87.8Confident80 Ų8040.6 Ų40.643%0.42819%0.187SC..  trans-79.1-15.3-177.8-63.2-17.7000113R11R11-N648 PolarHBondContact NH2-O 2.88Å
649F81.3Confident88.3Confident41 Ų4136.2 Ų36.218%0.1818%0.176CC..SBendtrans-81.9153.6175.7-59.9-64.4000110.1V9 F606 K647 L652 V665 E667V9-F649 HydrophobicContact CG1-CE1 4.49Å; F606-F649 HydrophobicContact CB-CD2 4.19Å; F606-F649 HydrophobicContact CB-CE2 4.28Å; F606-F649 HydrophobicContact CD1-CE2 4.37Å; K647-F649 VanDerWaalsContact C-N 3.28Å; F649-L652 HydrophobicContact CB-CD1 4.34Å; F649-L652 HydrophobicContact CB-CD2 3.61Å; F649-L652 HydrophobicContact CB-CG 4.04Å; F649-L652 HydrophobicContact CD2-CD2 4.39Å; F649-L652 HydrophobicContact CG-CD2 4.03Å; F649-V665 HydrophobicContact CD1-CG1 3.84Å; F649-V665 HydrophobicContact CE1-CB 4.46Å; F649-V665 HydrophobicContact CE1-CG1 4.04Å; F649-V665 HydrophobicContact CE1-CG2 4.26Å; F649-V665 HydrophobicContact CG-CG1 4.13Å; F649-V665 HydrophobicContact CZ-CG1 4.5Å; F649-V665 HydrophobicContact CZ-CG2 4.19Å; F649-E667 WeakPolarHBondContact CA-OE1 3.45Å; F649-E667 WeakPolarHBondContact CB-OE1 3.23Å; F649-E667 VanDerWaalsContact CD1-OE1 3.27Å; F649-E667 WeakPolarHBondContact CD1-OE1 3.37Å
650Q83.3Confident88.6Confident79 Ų7936.1 Ų36.137%0.36918%0.179SC..SBendtrans-81-172.3167.6-70.5174.4-27.900108.7L652 E667Q650-L652 PolarHBondContact O-N 2.6Å; Q650-E667 PolarHBondContact N-OE1 2.93Å
651H90.7Very high88.8Confident30 Ų3037.6 Ų37.614%0.13919%0.185CC..SBendtrans-50.5109-177.1-53.573.1000111.5F334 V603 F604 E667 R668 L670F334-H651 HydrophobicContact CD2-CB 4Å; F334-H651 HydrophobicContact CE2-CB 3.44Å; F334-H651 VanDerWaalsContact CE2-CB 3.44Å; F334-H651 AromaticContact CE2-CD2 3.94Å; F334-H651 AromaticContact CE2-CG 3.76Å; F334-H651 HydrophobicContact CZ-CB 4.35Å; V603-H651 HydrophobicContact CG1-CB 3.88Å; V603-H651 CarbonylContact O-C 3.55Å; V603-H651 WeakPolarHBondContact O-CA 3.29Å; F604-H651 AromaticContact CE1-CD2 3.27Å; F604-H651 WeakPolarHBondContact CE1-CD2 3.49Å; F604-H651 AromaticContact CE1-CE1 3.98Å; F604-H651 AromaticContact CE1-NE2 3.14Å; F604-H651 WeakPolarHBondContact CE1-NE2 3.39Å; F604-H651 AromaticContact CZ-CD2 3.57Å; F604-H651 AromaticContact CZ-NE2 3.6Å; H651-E667 CarbonylContact O-C 3.5Å; H651-E667 VanDerWaalsContact O-CA 3.3Å; H651-E667 WeakPolarHBondContact O-CA 2.84Å; H651-R668 WeakPolarHBondContact CB-O 3.37Å; H651-R668 PolarHBondContact O-N 3.48Å; H651-L670 WeakPolarHBondContact CE1-CD1 3.28Å; H651-L670 WeakPolarHBondContact CE1-CG 3.46Å; H651-L670 WeakPolarHBondContact NE2-CD1 3.15Å; H651-L670 WeakPolarHBondContact NE2-CG 3.45Å
652L93.1Very high88.9Confident3 Ų337.4 Ų37.42%0.01619%0.185CC..EExtended strand (participates in β ladder)trans-79.5128.8-176.6-68173.9000109.3H601 D602 V603 F606 F649 Q650 V655 V665 E667H601-L652 HydrophobicContact CB-CD1 4.15Å; D602-L652 WeakPolarHBondContact O-CB 3.03Å; V603-L652 PolarHBondContact O-N 2.9Å; F606-L652 HydrophobicContact CB-CD1 4.16Å; F649-L652 HydrophobicContact CB-CD1 4.34Å; F649-L652 HydrophobicContact CB-CD2 3.61Å; F649-L652 HydrophobicContact CB-CG 4.04Å; F649-L652 HydrophobicContact CD2-CD2 4.39Å; F649-L652 HydrophobicContact CG-CD2 4.03Å; Q650-L652 PolarHBondContact O-N 2.6Å; L652-V655 HydrophobicContact CD1-CG2 4.34Å; L652-V655 HydrophobicContact CD2-CG2 4.15Å; L652-V665 HydrophobicContact CD2-CG1 3.3Å; L652-E667 HydrophobicContact CD2-CG 4.2Å
653L93.6Very high89.1Confident20 Ų2037.6 Ų37.611%0.10519%0.186CC..EExtended strand (participates in β ladder)trans-101.8-33.5171.8-62.8-176.1000111.5F15 F334 V666 R668F15-L653 HydrophobicContact CD1-CD1 3.52Å; F15-L653 HydrophobicContact CE1-CD1 3.59Å; F334-L653 HydrophobicContact CB-CD2 3.99Å; F334-L653 HydrophobicContact CD1-CD2 3.71Å; F334-L653 HydrophobicContact CD2-CD2 4.24Å; F334-L653 HydrophobicContact CE1-CD2 4.26Å; F334-L653 HydrophobicContact CG-CD2 3.7Å; L653-V666 HydrophobicContact CB-CG1 4.42Å; L653-V666 PolarHBondContact N-O 3.35Å; L653-R668 HydrophobicContact CD1-CB 3.58Å; L653-R668 HydrophobicContact CD1-CG 4.48Å; L653-R668 HydrophobicContact CG-CB 4.05Å
654S94.4Very high89.3Confident0 Ų037.5 Ų37.50%019%0.185CC..EExtended strand (participates in β ladder)trans-161.3145.1177.2-167.30000111.9Q587 N656 V666Q587-S654 PolarHBondContact OE1-OG 2.95Å; S654-N656 PolarHBondContact OG-ND2 2.86Å; S654-V666 PolarHBondContact O-N 2.95Å
655V94.2Very high89.6Confident5 Ų534.1 Ų34.13%0.0317%0.171CC..EExtended strand (participates in β ladder)trans-130.5120.3172.5-177.70000108.4Q587 H601 F606 L652 L663 V664 V665Q587-V655 PolarHBondContact NE2-O 3.02Å; Q587-V655 PolarHBondContact OE1-O 2.54Å; H601-V655 HydrophobicContact CB-CB 4.48Å; H601-V655 HydrophobicContact CB-CG2 4Å; H601-V655 PolarHBondContact NE2-N 2.82Å; F606-V655 HydrophobicContact CD2-CG1 4.02Å; F606-V655 HydrophobicContact CD2-CG2 4.4Å; F606-V655 HydrophobicContact CE2-CG1 3.88Å; L652-V655 HydrophobicContact CD1-CG2 4.34Å; L652-V655 HydrophobicContact CD2-CG2 4.15Å; V655-L663 HydrophobicContact CG1-CD1 3.55Å; V655-L663 HydrophobicContact CG1-CD2 4.2Å; V655-L663 HydrophobicContact CG1-CG 3.97Å; V655-V664 WeakPolarHBondContact CA-O 3.23Å; V655-V665 HydrophobicContact CG1-CG2 4.31Å; V655-V665 HydrophobicContact CG2-CG1 4.37Å; V655-V665 HydrophobicContact CG2-CG2 4.47Å
656N93Very high90Very high11 Ų1133.9 Ų33.96%0.05917%0.168CC..EExtended strand (participates in β ladder)trans-131.2145.1-179.1-65.4-83.7000111.1C342 Q587 S654 V664C342-N656 HydrophobicContact CB-CB 3.91Å; Q587-N656 PolarHBondContact NE2-OD1 3Å; S654-N656 PolarHBondContact OG-ND2 2.86Å; N656-V664 PolarHBondContact N-O 2.82Å; N656-V664 PolarHBondContact O-N 2.81Å
657L92.2Very high90.4Very high7 Ų732.5 Ų32.54%0.03716%0.159CC..EExtended strand (participates in β ladder)trans-97.9125.8170.9-166.570000109.3F7 K344 T589 P592 L661 L663F7-L657 HydrophobicContact CD1-CD1 4.11Å; F7-L657 HydrophobicContact CE1-CD1 4.06Å; K344-L657 WeakPolarHBondContact CD-O 3.38Å; T589-L657 HydrophobicContact CG2-CB 4Å; P592-L657 VanDerWaalsContact CD-CD2 3.45Å; P592-L657 HydrophobicContact CG-CD2 4.36Å; L657-L661 WeakPolarHBondContact CD1-O 3.28Å; L657-L661 HydrophobicContact CD2-CD2 4.33Å; L657-L663 HydrophobicContact CD1-CD1 4.32Å
658L91.6Very high90.9Very high13 Ų1328.1 Ų28.17%0.06814%0.14CC..  trans-79.6169174.2-61.5-168.9000111.3C342 L362 D660 L661 S662 V664C342-L658 VanDerWaalsContact SG-CD2 3.51Å; L362-L658 HydrophobicContact CD1-CD1 3.76Å; L658-D660 VanDerWaalsContact CB-OD1 3.23Å; L658-D660 WeakPolarHBondContact CB-OD1 3.33Å; L658-D660 PolarHBondContact O-N 2.88Å; L658-L661 PolarHBondContact O-N 3.23Å; L658-S662 VanDerWaalsContact CD1-OG 3.3Å; L658-S662 WeakPolarHBondContact CD1-OG 3.38Å; L658-S662 PolarHBondContact N-O 2.81Å; L658-V664 HydrophobicContact CD1-CG2 3.88Å; L658-V664 HydrophobicContact CD2-CG2 3.94Å; L658-V664 HydrophobicContact CG-CG2 3.75Å
659E86.8Confident91.4Very high131 Ų13124.7 Ų24.761%0.61212%0.122SC*.THydrogen-bonded Turntrans-65.2-27177.5-167.8165.7-158.200112.7K344 K345 L661K344-E659 PolarHBondContact O-N 2.91Å; K345-E659 WeakPolarHBondContact CA-OE2 3.34Å; K345-E659 VanDerWaalsContact CB-OE2 3.31Å; K345-E659 WeakPolarHBondContact CB-OE2 3.34Å; K345-E659 VanDerWaalsContact CG-OE2 3.23Å; K345-E659 WeakPolarHBondContact CG-OE2 3.33Å; E659-L661 PolarHBondContact O-N 3.44Å
660D86.8Confident91.8Very high103 Ų10324.6 Ų24.655%0.55112%0.123SC*.THydrogen-bonded Turntrans-81.98.417376-15.7000113.7L658 S662L658-D660 VanDerWaalsContact CB-OD1 3.23Å; L658-D660 WeakPolarHBondContact CB-OD1 3.33Å; L658-D660 PolarHBondContact O-N 2.88Å; D660-S662 PolarHBondContact O-N 2.83Å; D660-S662 VanDerWaalsContact OD1-CB 3.24Å; D660-S662 WeakPolarHBondContact OD1-CB 3.09Å; D660-S662 PolarHBondContact OD1-N 3.28Å; D660-S662 PolarHBondContact OD1-OG 2.67Å; D660-S662 PolarHBondContact OD2-OG 3.48Å
661L87.9Confident92.1Very high53 Ų5325.7 Ų25.728%0.27714%0.135SC..SBendtrans65.812.3-178.3-49.2168.5000114.8P592 N593 L657 L658 E659P592-L661 HydrophobicContact CG-CD2 3.5Å; N593-L661 WeakPolarHBondContact ND2-CD1 3.49Å; L657-L661 WeakPolarHBondContact CD1-O 3.28Å; L657-L661 HydrophobicContact CD2-CD2 4.33Å; L658-L661 PolarHBondContact O-N 3.23Å; E659-L661 PolarHBondContact O-N 3.44Å
662S90.9Very high92.1Very high2 Ų227.3 Ų27.31%0.01415%0.145CC..PPolyproline II helixtrans-75.1142.3168.569.50000110.9K8 L658 D660K8-S662 CarbonylContact O-C 3.57Å; K8-S662 VanDerWaalsContact O-CA 3.32Å; K8-S662 WeakPolarHBondContact O-CA 3.5Å; L658-S662 VanDerWaalsContact CD1-OG 3.3Å; L658-S662 WeakPolarHBondContact CD1-OG 3.38Å; L658-S662 PolarHBondContact N-O 2.81Å; D660-S662 PolarHBondContact O-N 2.83Å; D660-S662 VanDerWaalsContact OD1-CB 3.24Å; D660-S662 WeakPolarHBondContact OD1-CB 3.09Å; D660-S662 PolarHBondContact OD1-N 3.28Å; D660-S662 PolarHBondContact OD1-OG 2.67Å; D660-S662 PolarHBondContact OD2-OG 3.48Å
663L92.4Very high92Very high5 Ų527.2 Ų27.23%0.02614%0.144CC..EExtended strand (participates in β ladder)trans-93.8124.9179.2-167.670.5000109.3F7 K8 V9 H10 M599 F606 V655 L657 V665F7-L663 HydrophobicContact CB-CB 4.31Å; K8-L663 PolarHBondContact O-N 3.05Å; V9-L663 CarbonylContact C-O 3.55Å; V9-L663 WeakPolarHBondContact CA-O 3.46Å; V9-L663 HydrophobicContact CG2-CB 4.26Å; V9-L663 HydrophobicContact CG2-CD2 4.36Å; H10-L663 PolarHBondContact N-O 3.12Å; M599-L663 HydrophobicContact CE-CD1 3.7Å; F606-L663 HydrophobicContact CZ-CD2 4.34Å; V655-L663 HydrophobicContact CG1-CD1 3.55Å; V655-L663 HydrophobicContact CG1-CD2 4.2Å; V655-L663 HydrophobicContact CG1-CG 3.97Å; L657-L663 HydrophobicContact CD1-CD1 4.32Å; L663-V665 HydrophobicContact CD2-CG2 3.75Å; L663-V665 HydrophobicContact CG-CG2 3.89Å
664V94.8Very high91.8Very high0 Ų029.4 Ų29.40%016%0.158CC..EExtended strand (participates in β ladder)trans-102.4118172.8-176.20000108.6H10 V12 L349 L362 V655 N656 L658 V666H10-V664 HydrophobicContact CB-CG2 4.24Å; V12-V664 HydrophobicContact CG2-CG1 4.07Å; L349-V664 HydrophobicContact CD1-CG1 3.98Å; L349-V664 HydrophobicContact CD2-CG1 4.08Å; L362-V664 HydrophobicContact CD1-CG2 3.6Å; L362-V664 HydrophobicContact CD2-CG1 4.3Å; V655-V664 WeakPolarHBondContact CA-O 3.23Å; N656-V664 PolarHBondContact N-O 2.82Å; N656-V664 PolarHBondContact O-N 2.81Å; L658-V664 HydrophobicContact CD1-CG2 3.88Å; L658-V664 HydrophobicContact CD2-CG2 3.94Å; L658-V664 HydrophobicContact CG-CG2 3.75Å; V664-V666 HydrophobicContact CG1-CG2 4.36Å
665V94.9Very high91.6Very high0 Ų034.1 Ų34.10%019%0.19CC..EExtended strand (participates in β ladder)trans-117110.4-178-178.70000108.1V9 H10 V12 F649 L652 V655 L663 E667V9-V665 HydrophobicContact CG1-CB 4.35Å; V9-V665 HydrophobicContact CG1-CG2 3.73Å; H10-V665 PolarHBondContact O-N 3.17Å; V12-V665 PolarHBondContact N-O 3.41Å; F649-V665 HydrophobicContact CD1-CG1 3.84Å; F649-V665 HydrophobicContact CE1-CB 4.46Å; F649-V665 HydrophobicContact CE1-CG1 4.04Å; F649-V665 HydrophobicContact CE1-CG2 4.26Å; F649-V665 HydrophobicContact CG-CG1 4.13Å; F649-V665 HydrophobicContact CZ-CG1 4.5Å; F649-V665 HydrophobicContact CZ-CG2 4.19Å; L652-V665 HydrophobicContact CD2-CG1 3.3Å; V655-V665 HydrophobicContact CG1-CG2 4.31Å; V655-V665 HydrophobicContact CG2-CG1 4.37Å; V655-V665 HydrophobicContact CG2-CG2 4.47Å; L663-V665 HydrophobicContact CD2-CG2 3.75Å; L663-V665 HydrophobicContact CG-CG2 3.89Å; V665-E667 HydrophobicContact CG1-CG 4.12Å
666V95.8Very high91.5Very high0 Ų038.8 Ų38.80%021%0.212CC..EExtended strand (participates in β ladder)trans-96.1120.9177.3-173.90000109.3V12 F15 V340 L349 F351 L653 S654 V664V12-V666 HydrophobicContact CB-CB 4.48Å; V12-V666 HydrophobicContact CB-CG2 4.05Å; V12-V666 HydrophobicContact CG1-CG1 4.21Å; V12-V666 HydrophobicContact CG1-CG2 4.17Å; F15-V666 HydrophobicContact CB-CG1 4.06Å; F15-V666 HydrophobicContact CD1-CG1 3.95Å; F15-V666 HydrophobicContact CG-CG1 4.5Å; V340-V666 HydrophobicContact CG1-CG2 4.14Å; V340-V666 HydrophobicContact CG2-CG1 4.22Å; L349-V666 HydrophobicContact CD1-CG2 4.26Å; F351-V666 HydrophobicContact CE1-CG1 4.39Å; F351-V666 HydrophobicContact CE1-CG2 4.48Å; L653-V666 HydrophobicContact CB-CG1 4.42Å; L653-V666 PolarHBondContact N-O 3.35Å; S654-V666 PolarHBondContact O-N 2.95Å; V664-V666 HydrophobicContact CG1-CG2 4.36Å
667E94.4Very high91.4Very high0 Ų039.6 Ų39.60%022%0.216CC..EExtended strand (participates in β ladder)trans-119146.5-178.9-58.8-179.3149.500111.4R11 V12 R13 F649 Q650 H651 L652 V665R11-E667 IonicContact CZ-OE1 3.48Å; R11-E667 VanDerWaalsContact CZ-OE1 3.29Å; R11-E667 IonicContact CZ-OE2 2.97Å; R11-E667 IonicContact NE-OE1 3.72Å; R11-E667 PolarHBondContact NE-OE1 3.28Å; R11-E667 IonicContact NE-OE2 3.8Å; R11-E667 PolarHBondContact NE-OE2 3.38Å; R11-E667 IonicContact NH2-OE1 3.04Å; R11-E667 PolarHBondContact NH2-OE1 2.85Å; R11-E667 IonicContact NH2-OE2 2.62Å; R11-E667 PolarHBondContact NH2-OE2 3.35Å; R11-E667 VanDerWaalsContact NH2-OE2 3.14Å; V12-E667 PolarHBondContact O-N 3.24Å; R13-E667 HydrophobicContact CG-CB 4.28Å; R13-E667 IonicContact CZ-OE2 3.81Å; R13-E667 IonicContact NE-OE2 3.04Å; R13-E667 PolarHBondContact NE-OE2 3.03Å; R13-E667 IonicContact NH2-OE2 2.7Å; R13-E667 PolarHBondContact NH2-OE2 2.94Å; R13-E667 VanDerWaalsContact NH2-OE2 3.09Å; F649-E667 WeakPolarHBondContact CA-OE1 3.45Å; F649-E667 WeakPolarHBondContact CB-OE1 3.23Å; F649-E667 VanDerWaalsContact CD1-OE1 3.27Å; F649-E667 WeakPolarHBondContact CD1-OE1 3.37Å; Q650-E667 PolarHBondContact N-OE1 2.93Å; H651-E667 CarbonylContact O-C 3.5Å; H651-E667 VanDerWaalsContact O-CA 3.3Å; H651-E667 WeakPolarHBondContact O-CA 2.84Å; L652-E667 HydrophobicContact CD2-CG 4.2Å; V665-E667 HydrophobicContact CG1-CG 4.12Å
668R94.3Very high91.3Very high8 Ų843.1 Ų43.13%0.0324%0.239CC..  trans-128.997.6168.4-174.756.3171.1154.63.4111.1F15 Y17 F334 H651 L653 L670 D672 I673F15-R668 WeakPolarHBondContact O-CD 3.43Å; Y17-R668 PolarHBondContact O-NE 2.93Å; F334-R668 HydrophobicContact CE1-CB 3.93Å; F334-R668 HydrophobicContact CE1-CG 3.67Å; F334-R668 HydrophobicContact CZ-CB 3.82Å; F334-R668 HydrophobicContact CZ-CG 3.72Å; F334-R668 WeakPolarHBondContact CZ-O 3.21Å; H651-R668 WeakPolarHBondContact CB-O 3.37Å; H651-R668 PolarHBondContact O-N 3.48Å; L653-R668 HydrophobicContact CD1-CB 3.58Å; L653-R668 HydrophobicContact CD1-CG 4.48Å; L653-R668 HydrophobicContact CG-CB 4.05Å; R668-L670 PolarHBondContact O-N 2.78Å; R668-D672 IonicContact NH1-OD2 3.9Å; R668-I673 HydrophobicContact CG-CD1 3.98Å; R668-I673 HydrophobicContact CG-CG1 4.4Å
669P92.3Very high91.1Very high8 Ų847.1 Ų47.15%0.05227%0.274CS..  trans-65.4134.9-178.6-14.127.9000111.4V671 D672P669-V671 PolarHBondContact O-N 3.14Å; P669-D672 VanDerWaalsContact CD-OD2 3.28Å; P669-D672 WeakPolarHBondContact CD-OD2 3.41Å; P669-D672 VanDerWaalsContact CG-OD2 3.31Å; P669-D672 WeakPolarHBondContact CG-OD2 3.41Å; P669-D672 WeakPolarHBondContact O-CB 3.37Å; P669-D672 PolarHBondContact O-N 2.82Å; P669-D672 VanDerWaalsContact O-N 3.09Å
670L89.9Confident91.1Very high39 Ų3942.7 Ų42.720%0.20426%0.256CS..Hα-helixtrans-62.5-27.7177.6-76.4179.3000114A333 F334 H651 R668 D672 I673 V674A333-L670 HydrophobicContact CB-CD2 3.76Å; F334-L670 HydrophobicContact CE2-CD2 4.04Å; F334-L670 HydrophobicContact CZ-CD2 4.13Å; H651-L670 WeakPolarHBondContact CE1-CD1 3.28Å; H651-L670 WeakPolarHBondContact CE1-CG 3.46Å; H651-L670 WeakPolarHBondContact NE2-CD1 3.15Å; H651-L670 WeakPolarHBondContact NE2-CG 3.45Å; R668-L670 PolarHBondContact O-N 2.78Å; L670-D672 PolarHBondContact O-N 2.88Å; L670-I673 HydrophobicContact CD2-CG1 4.49Å; L670-I673 WeakPolarHBondContact O-CB 3.47Å; L670-I673 PolarHBondContact O-N 2.76Å; L670-V674 WeakPolarHBondContact O-CG2 3.48Å; L670-V674 PolarHBondContact O-N 3.34Å
671V90.3Very high90.8Very high102 Ų10240.2 Ų40.262%0.61825%0.245SC*.Hα-helixtrans-61-37.5176.3179.50000110.2P669 I673 V674 C675P669-V671 PolarHBondContact O-N 3.14Å; V671-I673 VanDerWaalsContact C-N 3.33Å; V671-I673 PolarHBondContact O-N 2.8Å; V671-V674 PolarHBondContact O-N 3.4Å; V671-C675 WeakPolarHBondContact O-CB 3.22Å; V671-C675 PolarHBondContact O-N 3.41Å; V671-C675 PolarHBondContact O-SG 3.49Å
672D91.1Very high89.7Confident63 Ų6347.7 Ų47.734%0.33727%0.269SS..Hα-helixtrans-69.5-33.4179.2-58.8-14.6000111.8R668 P669 L670 Q676R668-D672 IonicContact NH1-OD2 3.9Å; P669-D672 VanDerWaalsContact CD-OD2 3.28Å; P669-D672 WeakPolarHBondContact CD-OD2 3.41Å; P669-D672 VanDerWaalsContact CG-OD2 3.31Å; P669-D672 WeakPolarHBondContact CG-OD2 3.41Å; P669-D672 WeakPolarHBondContact O-CB 3.37Å; P669-D672 PolarHBondContact O-N 2.82Å; P669-D672 VanDerWaalsContact O-N 3.09Å; L670-D672 PolarHBondContact O-N 2.88Å; D672-Q676 WeakPolarHBondContact O-CG 3.22Å; D672-Q676 PolarHBondContact O-N 2.84Å
673I90.9Very high87.9Confident2 Ų253.5 Ų53.51%0.0130%0.297CS..Hα-helixtrans-62.8-52.5172.2-59.5-61.7000109.6Y17 M18 F334 R668 L670 V671 C675 Q676 L677Y17-I673 WeakPolarHBondContact O-CD1 3.49Å; M18-I673 HydrophobicContact CE-CG2 3.64Å; M18-I673 HydrophobicContact SD-CB 4.24Å; M18-I673 HydrophobicContact SD-CD1 3.64Å; M18-I673 HydrophobicContact SD-CG2 3.72Å; F334-I673 HydrophobicContact CZ-CG1 4.41Å; R668-I673 HydrophobicContact CG-CD1 3.98Å; R668-I673 HydrophobicContact CG-CG1 4.4Å; L670-I673 HydrophobicContact CD2-CG1 4.49Å; L670-I673 WeakPolarHBondContact O-CB 3.47Å; L670-I673 PolarHBondContact O-N 2.76Å; V671-I673 VanDerWaalsContact C-N 3.33Å; V671-I673 PolarHBondContact O-N 2.8Å; I673-C675 VanDerWaalsContact C-N 3.28Å; I673-C675 PolarHBondContact O-N 3.29Å; I673-Q676 PolarHBondContact O-N 3.14Å; I673-L677 PolarHBondContact O-N 2.92Å
674V89.2Confident86Confident65 Ų6562 Ų6239%0.39433%0.333SS..Hα-helixtrans-61.9-36-178.8175.30000111.8L670 V671 Q676 L677L670-V674 WeakPolarHBondContact O-CG2 3.48Å; L670-V674 PolarHBondContact O-N 3.34Å; V671-V674 PolarHBondContact O-N 3.4Å; V674-Q676 PolarHBondContact O-N 3.29Å; V674-L677 PolarHBondContact O-N 3.47Å
675C89.9Confident83.8Confident100 Ų10069.6 Ų69.668%0.67637%0.373SS*.Hα-helixtrans-66.5-22.2176.3-73.40000114V671 I673V671-C675 WeakPolarHBondContact O-CB 3.22Å; V671-C675 PolarHBondContact O-N 3.41Å; V671-C675 PolarHBondContact O-SG 3.49Å; I673-C675 VanDerWaalsContact C-N 3.28Å; I673-C675 PolarHBondContact O-N 3.29Å
676Q91.4Very high81.4Confident102 Ų10278.3 Ų78.348%0.47741%0.411SS..Hα-helixtrans-90.6-12.6177.1-69.1178.25.200112.9M18 D672 I673 V674M18-Q676 HydrophobicContact CE-CB 4.49Å; M18-Q676 HydrophobicContact SD-CB 4.33Å; D672-Q676 WeakPolarHBondContact O-CG 3.22Å; D672-Q676 PolarHBondContact O-N 2.84Å; I673-Q676 PolarHBondContact O-N 3.14Å; V674-Q676 PolarHBondContact O-N 3.29Å
677L91.9Very high78.5Confident29 Ų2982.9 Ų82.915%0.15245%0.449CS..SBendtrans-77.7155.6176.5-68.2174.4000111.6M18 M307 D308 I673 V674M18-L677 HydrophobicContact CE-CD1 4.41Å; M18-L677 HydrophobicContact CE-CD2 3.29Å; M18-L677 HydrophobicContact CE-CG 3.63Å; M307-L677 HydrophobicContact CG-CD2 4.49Å; M307-L677 WeakPolarHBondContact O-CD2 3.46Å; D308-L677 HydrophobicContact CB-CD1 4.44Å; I673-L677 PolarHBondContact O-N 2.92Å; V674-L677 PolarHBondContact O-N 3.47Å
678P90.3Very high75.6Confident81 Ų8193 Ų9353%0.52651%0.511SS..PPolyproline II helixtrans-53.5157.8168.7-23.734.2000111.8H290 M307 P680H290-P678 PolarHBondContact NE2-O 3.35Å; M307-P678 HydrophobicContact SD-CG 4.13Å; P678-P680 WeakPolarHBondContact O-CD 3.4Å
679A87.7Confident74.6Confident96 Ų9697.3 Ų97.379%0.79354%0.535SS*.PPolyproline II helixtrans-61127.1177.100000110.6
680P85.2Confident73.7Confident38 Ų38102 Ų10225%0.24756%0.561CS.*PPolyproline II helixtrans-70.9158.2178.827.8-34.4000111S289 P678 R682S289-P680 WeakPolarHBondContact O-CB 3.28Å; P678-P680 WeakPolarHBondContact O-CD 3.4Å; P680-R682 HydrophobicContact CG-CG 4.4Å; P680-R682 PolarHBondContact O-N 3.24Å
681V80.7Confident72.8Confident51 Ų51105.5 Ų105.531%0.30958%0.581SS.*  trans-64.9104.4169179.60000108.5W239 E259W239-V681 HydrophobicContact CD2-CG1 3.6Å; W239-V681 HydrophobicContact CE3-CG1 4.09Å; W239-V681 HydrophobicContact CG-CG1 4.1Å; W239-V681 HydrophobicContact CH2-CG1 3.91Å; W239-V681 HydrophobicContact CZ2-CG1 3.38Å; W239-V681 HydrophobicContact CZ3-CG1 4.23Å; E259-V681 HydrophobicContact CB-CB 4.15Å; E259-V681 HydrophobicContact CB-CG1 3.96Å
682R64.8Low71.8Confident210 Ų210105.7 Ų105.779%0.79258%0.578SS**PPolyproline II helixtrans-90.7124.7-176.9-70.9-173.7179.8178.90.6111.5P680P680-R682 HydrophobicContact CG-CG 4.4Å; P680-R682 PolarHBondContact O-N 3.24Å
683Q53.6Low70.5Confident125 Ų125108.4 Ų108.458%0.58459%0.593SS**PPolyproline II helixtrans-86.4129.3158-164.7176.312.400108L685Q683-L685 PolarHBondContact O-N 3.02Å; Q683-L685 VanDerWaalsContact O-N 3.08Å
684K51.8Low69.2Low183 Ų183115.5 Ų115.580%0.79663%0.632SS**PPolyproline II helixtrans-59.5116.8170.5-78-174.5177.4-178.40107.9F686K684-F686 PolarHBondContact O-N 3.17Å
685L49.3Very low67.8Low159 Ų159119.1 Ų119.183%0.83265%0.649SS**SBendtrans-67.1-17.7179.2-89.9147.3000112.7Q683Q683-L685 PolarHBondContact O-N 3.02Å; Q683-L685 VanDerWaalsContact O-N 3.08Å
686F44Very low66.1Low184 Ų184120.5 Ų120.581%0.80765%0.647SS**  trans-144.7124.4172.5-62-81.3000109.6K684K684-F686 PolarHBondContact O-N 3.17Å
687A34.7Very low63.9Low96 Ų96122.1 Ų122.179%0.79366%0.662SS**  trans-93.1113.7152.200000105.5
688T33.4Very low61.4Low213 Ų213130.5 Ų130.5100%1.30771%0.708SS**  trans-74.50150.541.30000109.1

Retrieved 688 of 688 residues in 1809.2 ms (Link to these results)

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